data_r5a61sf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a61 
_cell.length_a      89.6760 
_cell.length_b      89.6760 
_cell.length_c      125.3290 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.500 
_diffrn_reflns.pdbx_d_res_low    48.768 
_diffrn_reflns.limit_h_max       51 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       51 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       83 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            91088 
_diffrn_reflns.pdbx_number_obs   91087 
# 
_entry.id   5a61 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a61 
_symmetry.space_group_name_H-M   'P 65' 
_symmetry.Int_Tables_number      170 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'         
2 'Y,  -X+Y,  Z+1/6'  
3 'X-Y,  X,  Z+5/6'   
4 '-X+Y,  -X,  Z+1/3' 
5 '-X,  -Y,  Z+1/2'   
6 '-Y,  X-Y,  Z+2/3'  
# 
#
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    0    0    6 o  1543.63   18.297 23856.37  564.846 23760.38  794.602 23954.41  803.091  1540.50   25.790  1546.76   25.960 -6.264404 36.59356 
1 1 1    0    0   12 o  2139.72   25.403 45855.84  1087.09 46078.22  1544.21 45637.34  1530.65  2144.85   35.998  2134.58   35.854 10.27222 50.80687 
1 1 1    0    0   18 o  502.250   6.0364  2518.00   60.520  2443.45   82.616  2604.34   88.907  494.246   8.3578  510.254   8.7120 -16.00739 12.07277 
1 1 1    0    0   24 f  510.456   6.1405  2605.83   62.678  2579.40   87.638  2633.50   89.676  507.808   8.6291  513.104   8.7385 -5.296234 12.28102 
1 1 1    0    0   30 o  1998.78   23.756 40064.88  948.799 40940.59  1376.70 39272.63  1309.44  2019.45   34.086  1978.11   33.098 41.34619 47.51152 
1 1 1    0    0   36 o  263.039   3.3482  687.032   17.517  647.811   23.338  737.636   26.509  254.504   4.5849  271.574   4.8806 -17.06972 6.696448 
1 1 1    0    0   42 o  287.387   3.5480  823.659   20.339  791.861   27.582  861.558   30.112  281.331   4.9020  293.444   5.1308 -12.11298 7.096098 
1 1 1    0    0   54 o  157.194   2.3999  246.382   7.0988  250.764   12.398  244.244   8.6587  158.188   3.9187  156.200   2.7717 1.987366 4.799816 
1 1 1    0    0   60 o   44.297   1.1288   19.856   0.9872   18.008   1.4771   21.349   1.3272   42.409   1.7415   46.185   1.4368 -3.776382 2.257672 
1 1 1    0    0   66 o   35.970   0.8207   12.890   0.5788   13.339   0.9206   12.597   0.7444   36.477   1.2619   35.462   1.0496 1.015144 1.641325 
1 1 1    0    0   72 o   25.542   0.5720   6.6169   0.2893   5.8936   0.4239   7.2471   0.3957   24.213   0.8754   26.871   0.7364 -2.657495 1.143925 
1 1 1    0    0   78 o   3.4323   1.0482   0.0118   0.1206  -0.0898   0.2421   0.0454   0.1391   3.5945   1.6145   3.2701   1.3374 0.3244090 2.096495 
1 1 1    0    1    2 f  1579.42   26.748 25170.76  844.935 25170.76  844.935  ?   ?   1579.42   26.748  ?   ?       ?      ? 
1 1 1    0    1    3 o  147.609   1.2369  218.194   3.6376  221.556   4.9544  214.262   5.3581  148.845   1.6643  146.374   1.8303 2.471283 2.473801 
1 1 1    0    1    4 o  528.460   3.0826  2802.24   32.301  2866.05   43.226  2721.56   48.608  535.303   4.0375  521.618   4.6593 13.68494 6.165300 
1 1 1    0    1    5 o  533.851   3.0098  2851.12   31.946  2855.71   42.929  2845.41   47.824  534.339   4.0170  533.362   4.4832 0.9767456 6.019586 
1 1 1    0    1    6 o  428.210   2.2927  1835.50   19.573  1855.57   26.719  1812.26   28.753  430.741   3.1015  425.680   3.3773 5.060608 4.585341 
1 1 1    0    1    7 o  696.648   3.7125  4860.35   51.636  4969.83   71.445  4740.63   74.714  704.878   5.0679  688.419   5.4265 16.45880 7.424944 
1 1 1    0    1    8 o  1128.73   5.5841 12750.63  126.005 12847.46  175.988 12648.78  180.492  1133.14   7.7655  1124.32   8.0267 8.818115 11.16829 
1 1 1    0    1    9 f   82.438   1.0615   68.074   1.7272   67.255   2.6589   68.671   2.2717   82.008   1.6211   82.867   1.3707 -0.8592300 2.122942 
1 1 1    0    1   10 f  415.877   2.0371  1729.56   16.942  1721.36   23.809  1737.97   24.114  414.879   2.8694  416.875   2.8923 -1.996704 4.074158 
1 1 1    0    1   11 o  354.116   1.7500  1252.56   12.380  1224.17   17.044  1284.26   18.013  349.874   2.4358  358.357   2.5132 -8.483093 3.499908 
1 1 1    0    1   12 o  482.577   2.3587  2328.94   22.765  2337.33   32.322  2320.68   32.067  483.439   3.3430  481.715   3.3284 1.724396 4.717398 
1 1 1    0    1   13 o  422.456   2.0750  1784.70   17.531  1775.02   24.641  1794.63   24.948  421.296   2.9244  423.617   2.9446 -2.320770 4.150047 
1 1 1    0    1   14 o   95.186   1.1102   90.628   2.1127   87.864   2.9888   93.389   2.9867   93.735   1.5943   96.637   1.5453 -2.902367 2.220318 
1 1 1    0    1   15 o  1251.28   6.0642 15666.51  151.748 15560.64  212.936 15775.77  216.312  1246.99   8.5380  1255.57   8.6141 -8.582642 12.12844 
1 1 1    0    1   16 o  361.557   1.8390  1307.48   13.296  1282.69   18.812  1332.23   18.795  358.131   2.6263  364.983   2.5748 -6.851196 3.677924 
1 1 1    0    1   17 o  284.394   1.4475  807.977   8.2250  790.267   11.336  827.667   11.953  281.107   2.0162  287.681   2.0774 -6.574371 2.894970 
1 1 1    0    1   18 o  345.236   1.7257  1192.04   11.915  1190.06   16.826  1194.04   16.875  344.948   2.4389  345.524   2.4420 -0.5754700 3.451324 
1 1 1    0    1   19 o   33.854   1.8047   11.392   1.2159   13.118   1.7925   9.9194   1.6550   36.216   2.4747   31.492   2.6276 4.724367 3.609478 
1 1 1    0    1   20 o  474.983   2.3361  2256.19   22.186  2282.31   31.817  2231.46   30.952  477.657   3.3305  472.309   3.2766 5.348663 4.672103 
1 1 1    0    1   21 o  434.599   2.4099  1887.57   20.461  1897.93   32.682  1880.89   26.241  435.563   3.7517  433.634   3.0257 1.929230 4.819740 
1 1 1    0    1   22 o  271.002   1.9447  743.951   9.3957  713.820   17.780  755.626   11.067  267.133   3.3279  274.871   2.0132 -7.738068 3.889451 
1 1 1    0    1   23 o   91.009   1.0041   82.818   1.8265   83.183   2.6326   82.479   2.5361   91.202   1.4433   90.816   1.3963 0.3864670 2.008178 
1 1 1    0    1   24 o  213.863   1.1732  456.961   5.0149  445.564   6.9431  469.391   7.2512  211.078   1.6447  216.648   1.6735 -5.570084 2.346396 
1 1 1    0    1   25 o  327.742   2.0361  1074.08   12.558  1073.60   15.348  1075.04   21.841  327.641   2.3422  327.843   3.3311 -0.2017212 4.072108 
1 1 1    0    1   26 o  473.344   2.7196  2235.35   24.734  2220.53   30.897  2261.78   41.272  471.182   3.2787  475.505   4.3399 -4.323334 5.439134 
1 1 1    0    1   27 o  497.769   2.4478  2475.78   24.346  2531.61   35.349  2425.40   33.579  503.101   3.5132  492.437   3.4095 10.66449 4.895612 
1 1 1    0    1   28 o  412.246   2.2744  1708.08   18.588  1630.49   27.842  1770.46   24.967  403.754   3.4479  420.738   2.9670 -16.98380 4.548775 
1 1 1    0    1   29 o  473.959   2.3351  2244.87   22.117  2292.09   32.057  2201.98   30.553  478.710   3.3483  469.208   3.2558 9.501923 4.670256 
1 1 1    0    1   30 o  457.642   2.2585  2094.80   20.671  2093.05   29.237  2096.54   29.230  457.451   3.1957  457.833   3.1923 -0.3819885 4.516941 
1 1 1    0    1   31 o  448.892   2.3209  2016.72   20.823  1942.18   29.547  2090.27   29.349  440.644   3.3527  457.139   3.2101 -16.49570 4.641726 
1 1 1    0    1   32 o   70.838   1.2267   50.389   1.7284   47.896   2.5444   52.525   2.3551   69.204   1.8383   72.472   1.6249 -3.267677 2.453491 
1 1 1    0    1   33 o  592.958   2.8983  3516.79   34.364  3553.79   49.211  3481.59   48.007  595.999   4.1284  589.917   4.0689 6.081848 5.796576 
1 1 1    0    1   34 o  204.521   1.1442  418.141   4.6768  422.703   6.7619  413.957   6.4753  205.589   1.6445  203.452   1.5913 2.137329 2.288419 
1 1 1    0    1   35 o  470.685   2.3164  2214.95   21.795  2177.96   30.260  2254.82   31.417  466.606   3.2426  474.765   3.3087 -8.158752 4.632725 
1 1 1    0    1   36 o   55.065   1.5452   29.767   1.6844   34.468   2.6193   26.452   2.1996   58.704   2.2309   51.427   2.1385 7.277260 3.090386 
1 1 1    0    1   37 o  246.310   1.5148  609.859   7.3484  588.585   11.326  625.326   9.6571  242.577   2.3345  250.044   1.9311 -7.466583 3.029649 
1 1 1    0    1   38 o  229.535   1.2177  526.450   5.5868  512.213   7.7453  541.891   8.0664  226.303   1.7113  232.766   1.7327 -6.463257 2.435310 
1 1 1    0    1   39 o  200.757   1.0985  403.088   4.4092  403.639   6.3136  402.564   6.1604  200.890   1.5714  200.623   1.5353 0.2668304 2.196938 
1 1 1    0    1   40 o  244.441   1.3259  597.696   6.4818  592.564   9.1455  602.877   9.1880  243.387   1.8788  245.496   1.8713 -2.109085 2.651731 
1 1 1    0    1   41 o  177.254   1.0907  314.268   3.8665  310.688   5.4619  317.866   5.4742  176.241   1.5495  178.266   1.5354 -2.024734 2.181418 
1 1 1    0    1   42 o   57.092   1.1570   32.849   1.3107   29.986   1.9228   35.334   1.7913   54.749   1.7560   59.434   1.5070 -4.684956 2.313999 
1 1 1    0    1   43 o  160.961   1.0640  258.898   3.4199  263.878   4.9985  254.516   4.6893  162.414   1.5388  159.509   1.4699 2.904541 2.128054 
1 1 1    0    1   44 o  177.058   1.0918  312.436   3.8490  301.802   5.1679  325.683   5.7678  173.690   1.4877  180.426   1.5984 -6.735703 2.183589 
1 1 1    0    1   45 o   89.548   0.8363   79.869   1.4903   83.499   2.2415   76.994   1.9952   91.362   1.2267   87.733   1.1371 3.628990 1.672657 
1 1 1    0    1   46 o   67.178   0.9443   45.518   1.2488   42.902   1.9141   47.456   1.6477   65.481   1.4616   68.875   1.1962 -3.393906 1.888647 
1 1 1    0    1   47 o   22.569   2.1323   5.4759   0.8810   3.8020   1.3357   6.7646   1.1720   19.149   3.6197   25.989   2.2549 -6.839773 4.264574 
1 1 1    0    1   48 o   86.943   0.8148   75.417   1.4018   77.031   2.1551   74.234   1.8455   87.744   1.2281   86.142   1.0712 1.602798 1.629620 
1 1 1    0    1   49 o   65.344   0.8501   42.163   1.0855   45.293   1.7573   40.231   1.3804   67.276   1.3060   63.412   1.0884 3.864399 1.700110 
1 1 1    0    1   50 o   32.441   1.2011   10.485   0.7727   10.933   1.1820   10.150   1.0211   33.041   1.7888   31.841   1.6035 1.200119 2.402293 
1 1 1    0    1   51 o   63.584   0.7489   40.603   0.9476   38.689   1.3917   42.257   1.2938   62.180   1.1191   64.988   0.9954 -2.808113 1.497745 
1 1 1    0    1   52 o   51.961   0.7773   27.247   0.7988   25.221   1.1957   28.880   1.0736   50.199   1.1909   53.723   0.9992 -3.524742 1.554578 
1 1 1    0    1   53 o   83.634   0.6578   69.994   1.1001   70.282   1.5425   69.696   1.5695   83.809   0.9202   83.458   0.9403 0.3514252 1.315681 
1 1 1    0    1   54 o   69.645   0.6254   48.585   0.8681   47.929   1.2782   49.147   1.1826   69.206   0.9235   70.084   0.8437 -0.8782730 1.250857 
1 1 1    0    1   55 o   55.502   0.6255   30.710   0.6929   28.656   0.9467   33.081   1.0170   53.511   0.8846   57.494   0.8845 -3.982841 1.250904 
1 1 1    0    1   56 o   70.295   0.5645   48.956   0.7833   52.416   1.2262   46.571   1.0181   72.369   0.8472   68.221   0.7462 4.148186 1.128948 
1 1 1    0    1   57 o  121.792   0.7054  148.311   1.7169  143.257   2.3692  153.901   2.4916  119.611   0.9904  123.973   1.0049 -4.361847 1.410885 
1 1 1    0    1   58 f   33.260   0.6928   11.143   0.4558   10.609   0.6883   11.560   0.6082   32.542   1.0576   33.977   0.8951 -1.435280 1.385516 
1 1 1    0    1   59 o   18.415   1.0490   3.3884   0.3762   3.4790   0.6091   3.3325   0.4784   18.604   1.6368   18.225   1.3124 0.3794079 2.098014 
1 1 1    0    1   60 o   16.167   1.1184   2.6770   0.3501   2.4240   0.5555   2.8438   0.4510   15.507   1.7909   16.826   1.3402 -1.318505 2.236895 
1 1 1    0    1   61 o   31.842   0.6239   9.9433   0.3715   10.776   0.6663   9.5678   0.4475   32.776   1.0164   30.908   0.7240 1.867931 1.247879 
1 1 1    0    1   62 o   47.712   0.5028   23.247   0.4305   21.800   0.8008   23.835   0.5105   46.627   0.8587   48.796   0.5231 -2.168938 1.005534 
1 1 1    0    1   63 f   90.893   0.4798   82.781   0.8709   83.161   1.2668   82.441   1.1993   91.086   0.6954   90.700   0.6611 0.3852158 0.9595255 
1 1 1    0    1   64 o   10.827   1.3826   1.2783   0.2828   1.6176   0.3831   0.8720   0.4192   12.631   1.5163   9.0223   2.3123 3.608590 2.765170 
1 1 1    0    1   65 o   14.094   0.8034   1.9893   0.2247   2.1359   0.3442   1.8803   0.2966   14.536   1.1838   13.651   1.0864 0.8859568 1.606785 
1 1 1    0    1   66 o   7.0082   1.3575   0.5230   0.1918   0.5174   0.3152   0.5263   0.2417   6.9969   2.0920   7.0195   1.7306 -0.2263165E-01 2.715027 
1 1 1    0    1   67 o   18.805   0.4860   3.5971   0.1768   3.3922   0.2847   3.7258   0.2256   18.349   0.7758   19.261   0.5856 -0.9117413 0.9720432 
1 1 1    0    1   68 o   3.6183   1.1239  -0.0505   0.1590  -0.2170   0.2650   0.0432   0.1988   3.4357   1.5971   3.8009   1.5817 -0.3652713 2.247808 
1 1 1    0    1   69 o   24.338   0.3292   6.0457   0.1533   5.5973   0.2521   6.3085   0.1930   23.595   0.5342   25.082   0.3848 -1.486507 0.6583897 
1 1 1    0    1   70 o   17.436   0.3907   3.0879   0.1317   2.9611   0.2135   3.1657   0.1673   17.127   0.6233   17.745   0.4713 -0.6174068 0.7814109 
1 1 1    0    1   71 o   7.1387   0.8759   0.5388   0.1190   0.5589   0.1918   0.5263   0.1518   7.1526   1.3907   7.1248   1.0652 0.2784824E-01 1.751808 
1 1 1    0    1   72 o   11.347   0.4880   1.3440   0.1065   1.1855   0.1701   1.4460   0.1365   10.750   0.7912   11.945   0.5714 -1.195064 0.9759874 
1 1 1    0    1   73 o   5.1731   0.9531   0.3114   0.0997   0.2504   0.1593   0.3507   0.1279   4.7130   1.5021   5.6332   1.1738 -0.9202108 1.906279 
1 1 1    0    1   74 o   13.214   0.3484   1.8061   0.0859   1.6767   0.1485   1.8712   0.1053   12.814   0.5796   13.615   0.3868 -0.8013992 0.6967966 
1 1 1    0    1   75 f   6.2408   0.6367   0.3962   0.0766   0.4873   0.1310   0.3487   0.0945   6.7297   0.9731   5.7519   0.8212 0.9777465 1.273310 
1 1 1    0    1   76 o   7.7911   0.4136   0.6351   0.0606   0.6123   0.1041   0.6468   0.0745   7.6341   0.6817   7.9480   0.4685 -0.3139758 0.8271132 
1 1 1    0    1   77 o   2.6818   0.7639   0.0577   0.0592   0.0316   0.1149   0.0671   0.0690   2.7301   1.1718   2.6335   0.9802 0.9659457E-01 1.527725 
1 1 1    0    1   78 o   2.1583   0.6674   0.0063   0.0496  -0.0120   0.0982   0.0126   0.0575   2.3259   1.0369   1.9907   0.8406 0.3352152 1.334777 
1 1 1    0    1   79 o   3.2786   0.6281   0.1177   0.0398   0.1339   0.0723   0.1106   0.0477   3.4025   0.9977   3.1547   0.7632 0.2478771 1.256104 
1 1 1    0    1   80 o   2.4928   0.6294   0.0570   0.0373   0.0826   0.0677   0.0459   0.0447   2.7905   0.9782   2.1950   0.7922 0.5954285 1.258780 
1 1 1    0    1   81 o   2.3581   0.6234   0.0505   0.0382   0.0509   0.0659   0.0503   0.0469   2.4430   0.9454   2.2731   0.8129 0.1698775 1.246865 
1 1 1    0    1   82 o   2.0471   0.5956   0.0193   0.0389   0.0368   0.0603   0.0068   0.0509   2.2510   0.8958   1.8432   0.7852 0.4077940 1.191211 
1 1 1    0    1   83 f   2.3554   0.6468   0.0441   0.0461  -0.0407   0.0904   0.0739   0.0535   2.0869   0.9552   2.6238   0.8723 -0.5368896 1.293533 
1 1 1    0    2    0 o   49.506   0.6816   24.536   0.9536   24.536   0.9536   24.536   0.9536   49.506   0.9639   49.506   0.9639 0.000000 0.000000 
1 1 1    0    2    1 o  737.754   4.0212  5444.51   59.244  5436.30   81.545  5453.69   86.218  737.173   5.5309  738.335   5.8387 -1.162170 8.042462 
1 1 1    0    2    2 o  1410.77   6.8317 19923.56  192.744 20066.75  274.751 19784.81  270.462  1415.76   9.7033  1405.79   9.6196 9.966919 13.66348 
1 1 1    0    2    3 o  322.463   1.6203  1039.81   10.438  1038.29   14.412  1041.49   15.137  322.215   2.2364  322.711   2.3452 -0.4963379 3.240633 
1 1 1    0    2    4 f  560.171   2.9125  3139.35   32.614  3167.03   45.521  3110.15   46.750  562.711   4.0448  557.630   4.1918 5.080566 5.825087 
1 1 1    0    2    5 f  416.940   2.1822  1736.79   18.148  1715.27   24.701  1762.05   26.751  414.137   2.9823  419.744   3.1866 -5.606476 4.364405 
1 1 1    0    2    6 o  481.957   2.6495  2323.68   25.515  2335.04   35.360  2311.33   36.852  483.189   3.6591  480.726   3.8329 2.462616 5.299076 
1 1 1    0    2    7 o  447.559   2.5477  1998.76   22.579  1971.57   29.804  2035.38   34.591  443.999   3.3563  451.119   3.8340 -7.119843 5.095466 
1 1 1    0    2    8 o  519.670   2.7154  2697.64   28.138  2659.91   38.223  2742.28   41.575  515.711   3.7058  523.630   3.9699 -7.919006 5.430759 
1 1 1    0    2    9 o  450.769   2.3628  2032.62   21.288  2046.69   29.624  2017.60   30.611  452.383   3.2742  449.155   3.4076 3.227692 4.725674 
1 1 1    0    2   10 o  488.579   2.6925  2387.09   26.272  2392.50   38.219  2382.25   36.173  489.102   3.9071  488.056   3.7058 1.045349 5.384997 
1 1 1    0    2   11 o  290.782   1.8520  845.516   10.745  844.582   14.698  846.587   15.749  290.610   2.5288  290.954   2.7064 -0.3437195 3.703983 
1 1 1    0    2   12 o  477.509   2.3918  2280.57   22.823  2285.97   31.655  2274.72   32.937  478.099   3.3105  476.919   3.4531 1.179504 4.783678 
1 1 1    0    2   13 o  109.834   1.0704  120.837   2.3469  116.401   3.3833  124.951   3.2583  107.888   1.5680  111.781   1.4574 -3.892326 2.140717 
1 1 1    0    2   14 o  786.138   3.9062  6181.80   61.358  6184.07   84.956  6179.33   88.711  786.292   5.4023  785.982   5.6433 0.3102417 7.812307 
1 1 1    0    2   15 o  893.146   4.3372  7980.02   77.474  7960.75  109.277  7999.50  109.856  892.063   6.1250  894.230   6.1425 -2.167175 8.674407 
1 1 1    0    2   16 o  241.998   1.3162  585.486   6.3682  579.360   8.8757  591.984   9.1421  240.694   1.8438  243.302   1.8788 -2.607925 2.632344 
1 1 1    0    2   17 o  229.219   1.2113  524.667   5.5455  511.382   7.6115  539.696   8.0958  226.132   1.6830  232.307   1.7425 -6.175507 2.422531 
1 1 1    0    2   18 o  318.421   1.7655  1014.71   11.205  1006.29   16.508  1021.89   15.259  317.194   2.6022  319.648   2.3868 -2.453644 3.531097 
1 1 1    0    2   19 o  330.702   1.6669  1092.55   11.014  1067.91   15.167  1120.02   16.019  326.764   2.3208  334.640   2.3935 -7.875671 3.333893 
1 1 1    0    2   20 o  182.414   1.1021  333.242   4.0116  325.044   5.8342  340.595   5.5250  180.283   1.6181  184.546   1.4969 -4.263199 2.204295 
1 1 1    0    2   21 o  207.827   1.4169  433.784   5.6640  425.305   9.3535  438.694   7.1174  206.214   2.2679  209.441   1.6991 -3.227615 2.833808 
1 1 1    0    2   22 o  119.942   1.1544  143.216   2.7178  147.228   4.3028  140.552   3.5057  121.332   1.7731  118.551   1.4786 2.781006 2.308726 
1 1 1    0    2   23 o  808.698   4.3839  6565.42   69.910  6428.06  107.714  6665.40   91.896  801.300   6.7212  816.096   5.6302 -14.79651 8.767769 
1 1 1    0    2   24 o  458.830   2.8811  2086.88   25.255  2169.97   42.962  2043.00   31.218  465.723   4.6124  451.938   3.4538 13.78473 5.762179 
1 1 1    0    2   25 o  559.899   2.9346  3136.48   32.836  3152.04   45.614  3119.75   47.307  561.344   4.0629  558.454   4.2355 2.889893 5.869150 
1 1 1    0    2   26 o  236.409   1.3640  559.308   6.3883  561.720   8.4807  556.144   9.7131  237.000   1.7892  235.818   2.0595 1.181381 2.728096 
1 1 1    0    2   27 o  468.294   2.4223  2191.29   22.557  2174.01   30.269  2212.89   33.829  466.223   3.2462  470.365   3.5961 -4.141754 4.844504 
1 1 1    0    2   28 o  451.006   2.2281  2034.19   20.096  2020.09   28.192  2048.76   28.654  449.418   3.1365  452.595   3.1656 -3.176880 4.456266 
1 1 1    0    2   29 o  816.418   3.9698  6667.81   64.808  6603.45   90.605  6735.23   92.738  812.388   5.5765  820.448   5.6516 -8.060120 7.939644 
1 1 1    0    2   30 o  529.056   2.7199  2802.34   28.753  2717.83   41.134  2883.09   40.208  521.245   3.9457  536.867   3.7447 -15.62189 5.439772 
1 1 1    0    2   31 o  252.511   1.4388  639.309   7.2225  621.767   10.740  653.794   9.7590  249.339   2.1536  255.683   1.9084 -6.344177 2.877509 
1 1 1    0    2   32 o  464.464   2.2920  2152.25   21.241  2080.97   28.888  2236.15   31.341  456.117   3.1667  472.811   3.3143 -16.69437 4.583969 
1 1 1    0    2   33 o  244.479   1.2965  597.325   6.3357  585.404   8.7872  610.232   9.1437  241.941   1.8160  247.017   1.8508 -5.076797 2.592929 
1 1 1    0    2   34 o  285.628   1.4689  815.919   8.3912  818.485   11.918  813.395   11.816  286.074   2.0831  285.183   2.0717 0.8908081 2.937886 
1 1 1    0    2   35 o  438.750   2.1678  1921.01   18.982  1859.62   25.858  1992.76   27.954  431.168   2.9986  446.331   3.1315 -15.16238 4.335677 
1 1 1    0    2   36 o  180.251   1.3507  321.723   4.7217  337.925   7.7691  312.233   5.9457  183.811   2.1133  176.691   1.6825 7.119904 2.701308 
1 1 1    0    2   37 o   86.639   1.1074   75.247   1.9141   70.056   2.7308   80.261   2.6837   83.694   1.6314   89.584   1.4979 -5.889999 2.214772 
1 1 1    0    2   38 o  166.603   1.2831  276.005   4.0568  282.685   6.9758  272.591   4.9867  168.112   2.0747  165.093   1.5103 3.019226 2.566226 
1 1 1    0    2   39 o  203.049   1.5612  420.435   5.9380  389.045   10.205  436.507   7.3016  197.194   2.5874  208.904   1.7476 -11.70993 3.122312 
1 1 1    0    2   40 o  194.848   1.1659  379.249   4.5374  389.000   6.6217  370.617   6.2298  197.205   1.6789  192.490   1.6182 4.714417 2.331792 
1 1 1    0    2   41 o  175.156   1.1102  304.598   3.8502  322.380   5.9453  291.754   5.0529  179.524   1.6558  170.788   1.4793 8.735260 2.220392 
1 1 1    0    2   42 o  127.380   0.9440  162.236   2.4044  157.585   3.3678  167.071   3.4338  125.519   1.3415  129.241   1.3285 -3.722832 1.888003 
1 1 1    0    2   43 o   19.649   2.8241   4.0266   1.0826   3.2918   1.6034   4.6422   1.4676   17.771   4.5036   21.526   3.4089 -3.755291 5.648226 
1 1 1    0    2   44 o  115.844   0.8526  134.085   1.9657  135.718   2.9363  132.758   2.6462  116.481   1.2604  115.207   1.1485 1.274231 1.705171 
1 1 1    0    2   45 o   77.385   0.8032   59.798   1.2383   61.030   1.8431   58.784   1.6717   78.109   1.1798   76.660   1.0903 1.448853 1.606489 
1 1 1    0    2   46 o   61.646   0.9378   38.530   1.1403   33.785   1.6889   42.505   1.5459   58.108   1.4532   65.183   1.1858 -7.075005 1.875642 
1 1 1    0    2   47 o   91.332   1.0820   79.541   1.6595   76.465   1.8726   90.795   3.5818   87.429   1.0709   95.234   1.8805 -7.805588 2.164063 
1 1 1    0    2   48 o   92.919   0.7219   86.418   1.3408   84.577   1.9166   88.183   1.8764   91.948   1.0422   93.889   0.9992 -1.940887 1.443833 
1 1 1    0    2   49 o  157.007   0.9184  246.391   2.8816  239.227   3.9827  254.262   4.1746  154.616   1.2879  159.399   1.3095 -4.782761 1.836717 
1 1 1    0    2   50 o   41.619   1.0184   16.782   0.8321   14.540   1.0598   20.382   1.3433   38.115   1.3903   45.123   1.4885 -7.008156 2.036819 
1 1 1    0    2   51 o   36.857   0.8702   13.606   0.6410   13.101   0.9118   14.099   0.9012   36.179   1.2601   37.534   1.2005 -1.355148 1.740443 
1 1 1    0    2   52 o   66.692   0.6238   44.708   0.8259   42.587   1.2289   46.455   1.1153   65.241   0.9418   68.144   0.8184 -2.903206 1.247698 
1 1 1    0    2   53 o   37.886   0.8067   14.509   0.6022   13.430   0.9145   15.335   0.8002   36.626   1.2484   39.145   1.0222 -2.518826 1.613477 
1 1 1    0    2   54 o   25.505   1.0517   6.4993   0.5301   6.6302   0.8187   6.4049   0.6956   25.722   1.5915   25.288   1.3753 0.4340973 2.103378 
1 1 1    0    2   55 o   27.539   0.9381   7.8111   0.5022   6.2756   0.7525   9.0442   0.6744   25.023   1.5037   30.055   1.1219 -5.031918 1.876130 
1 1 1    0    2   56 o   57.920   0.5885   33.195   0.6612   35.096   1.0890   32.085   0.8322   59.213   0.9195   56.626   0.7348 2.587406 1.177046 
1 1 1    0    2   57 o   69.199   0.5405   48.028   0.7450   46.645   1.0955   49.218   1.0161   68.267   0.8024   70.131   0.7244 -1.863541 1.081044 
1 1 1    0    2   58 f   62.548   0.5285   39.198   0.6603   38.242   0.9511   40.088   0.9173   61.810   0.7694   63.287   0.7247 -1.477589 1.056954 
1 1 1    0    2   59 o   74.961   0.5170   56.205   0.7728   56.812   1.1401   55.690   1.0510   75.332   0.7567   74.590   0.7045 0.7419510 1.033924 
1 1 1    0    2   60 o   36.501   0.5733   13.350   0.4107   13.325   0.6461   13.366   0.5319   36.468   0.8859   36.535   0.7279 -0.6743240E-01 1.146596 
1 1 1    0    2   61 o   31.220   0.6718   9.4964   0.3854   10.472   0.7165   9.0994   0.4571   32.300   1.1091   30.139   0.7583 2.161045 1.343581 
1 1 1    0    2   62 o   26.159   0.7070   7.0412   0.3416   6.4059   0.5995   7.3466   0.4156   25.243   1.1875   27.075   0.7676 -1.831352 1.413964 
1 1 1    0    2   63 o   51.619   0.4355   26.620   0.4466   27.323   0.6755   26.075   0.5953   52.218   0.6468   51.021   0.5834 1.197086 0.8710245 
1 1 1    0    2   64 o   14.757   1.0005   2.2511   0.2850   2.9325   0.4043   1.5782   0.4018   17.051   1.1857   12.463   1.6119 4.587696 2.001044 
1 1 1    0    2   65 o   23.012   0.6216   5.2961   0.2849   4.9957   0.3826   5.6702   0.4270   22.287   0.8583   23.737   0.8994 -1.450119 1.243203 
1 1 1    0    2   66 o   9.5907   1.1881   1.0130   0.2094   0.7832   0.3401   1.1532   0.2656   8.5215   2.0233   10.660   1.2459 -2.138489 2.376116 
1 1 1    0    2   67 o   27.735   0.3695   7.8354   0.2002   7.1086   0.3104   8.3535   0.2620   26.605   0.5833   28.865   0.4539 -2.259972 0.7390762 
1 1 1    0    2   68 o   9.3759   0.9656   0.9328   0.1671   0.8569   0.2779   0.9758   0.2091   8.9580   1.6094   9.7939   1.0675 -0.8359032 1.931295 
1 1 1    0    2   69 o   9.3123   0.8415   0.8726   0.1515   0.9605   0.2533   0.8237   0.1890   9.6434   1.3134   8.9813   1.0524 0.6621113 1.683076 
1 1 1    0    2   70 o   14.592   0.4864   2.1517   0.1363   2.1627   0.2270   2.1455   0.1705   14.597   0.7776   14.586   0.5845 0.1131058E-01 0.9727834 
1 1 1    0    2   71 o   6.2581   1.0442   0.4340   0.1262   0.4338   0.2028   0.4341   0.1613   6.2106   1.6170   6.3056   1.3216 -0.9499836E-01 2.088379 
1 1 1    0    2   72 o   11.077   0.5290   1.2809   0.1128   1.1528   0.1809   1.3623   0.1442   10.576   0.8553   11.578   0.6228 -1.001833 1.058028 
1 1 1    0    2   73 o   4.4602   0.9853   0.2259   0.1014   0.1395   0.1604   0.2834   0.1308   3.9078   1.4847   5.0126   1.2956 -1.104740 1.970517 
1 1 1    0    2   74 o   5.3643   0.8590   0.3478   0.0911   0.2164   0.1505   0.4237   0.1144   4.3818   1.4628   6.3469   0.9010 -1.965095 1.717964 
1 1 1    0    2   75 o   3.5098   0.8893   0.1233   0.0764   0.1552   0.1302   0.1066   0.0944   3.7865   1.3539   3.2332   1.1535 0.5532801 1.778630 
1 1 1    0    2   76 o   10.309   0.3382   1.1204   0.0673   0.9435   0.1047   1.2450   0.0878   9.5560   0.5476   11.062   0.3970 -1.505892 0.6763557 
1 1 1    0    2   77 o   2.2145   0.7056  -0.0181   0.0634  -0.0417   0.1107  -0.0065   0.0773   2.3142   1.0582   2.1148   0.9337 0.1993449 1.411245 
1 1 1    0    2   78 o   2.4945   0.6812   0.0507   0.0512  -0.0120   0.0869   0.0842   0.0634   2.1970   0.9774   2.7920   0.9491 -0.5950489 1.362400 
1 1 1    0    2   79 o   2.1419   0.6151  -0.0047   0.0446   0.0791   0.0716  -0.0577   0.0570   2.7749   1.0032   1.5089   0.7122 1.266009 1.230279 
1 1 1    0    2   80 o   2.7602   0.6162   0.0854   0.0381   0.0653   0.0637   0.0966   0.0476   2.5784   0.9448   2.9420   0.7913 -0.3635972 1.232345 
1 1 1    0    2   81 f   3.2365   0.6102   0.1218   0.0389   0.1013   0.0705   0.1307   0.0466   3.0145   1.0009   3.4585   0.6982 -0.4440558 1.220336 
1 1 1    0    2   82 o   3.0582   0.6311   0.1060   0.0398   0.0989   0.0696   0.1094   0.0485   2.9837   0.9943   3.1327   0.7775 -0.1490054 1.262241 
1 1 1    0    2   83 o   2.1972   0.6304   0.0197   0.0426   0.0637   0.0710  -0.0050   0.0532   2.6127   0.9895   1.7818   0.7812 0.8309139 1.260736 
1 1 1    0    3    0 o  194.755   1.0229  379.361   5.6338  379.361   5.6338  379.361   5.6338  194.755   1.4466  194.755   1.4466 0.000000 0.000000 
1 1 1    0    3    1 o  567.787   2.7640  3224.31   31.386  3212.98   44.203  3235.84   44.573  566.782   3.8995  568.793   3.9182 -2.011475 5.527955 
1 1 1    0    3    2 o  299.746   1.9017  898.857   11.382  893.110   16.549  904.015   15.679  298.836   2.7689  300.657   2.6075 -1.820343 3.803378 
1 1 1    0    3    3 o   93.394   0.9202   87.178   1.7177   88.534   2.4808   85.929   2.3807   94.091   1.3183   92.697   1.2841 1.394333 1.840337 
1 1 1    0    3    4 o  196.728   1.0334  386.690   4.0630  395.099   5.8866  379.039   5.6148  198.768   1.4808  194.687   1.4420 4.081329 2.066896 
1 1 1    0    3    5 o  285.448   1.5321  814.771   8.7353  816.306   12.689  813.389   12.043  285.703   2.2207  285.193   2.1114 0.5101929 3.064259 
1 1 1    0    3    6 o  846.852   4.1996  7175.63   71.097  7231.20   99.287  7117.16  101.855  850.222   5.8389  843.482   6.0378 6.740417 8.399245 
1 1 1    0    3    7 o  449.214   2.2534  2018.61   20.237  2037.81   28.305  1998.53   28.944  451.401   3.1352  447.028   3.2374 4.372528 4.506723 
1 1 1    0    3    8 o  530.134   2.7751  2810.62   29.387  2807.38   40.546  2814.21   42.652  529.813   3.8264  530.454   4.0203 -0.6407471 5.550169 
1 1 1    0    3    9 o  697.654   3.6336  4867.84   50.635  4860.05   69.829  4876.48   73.532  697.070   5.0087  698.239   5.2655 -1.169495 7.267286 
1 1 1    0    3   10 o  718.774   3.7414  5168.66   53.753  5204.96   74.902  5130.12   77.185  721.379   5.1916  716.168   5.3887 5.210815 7.482747 
1 1 1    0    3   11 o  850.986   4.4237  7243.16   75.193  7229.73  103.683  7258.07  109.209  850.160   6.0978  851.812   6.4104 -1.652222 8.847414 
1 1 1    0    3   12 o  601.729   3.1507  3616.06   37.792  3559.48   51.218  3683.68   55.993  596.572   4.2927  606.885   4.6131 -10.31287 6.301445 
1 1 1    0    3   13 o  197.568   1.2622  390.905   4.9573  395.695   6.6773  385.022   7.3996  198.919   1.6784  196.217   1.8856 2.701492 2.524371 
1 1 1    0    3   14 o  536.059   2.6858  2874.60   28.781  2896.05   40.163  2851.96   41.264  538.116   3.7318  534.002   3.8636 4.113892 5.371594 
1 1 1    0    3   15 o  181.334   1.0558  329.031   3.8234  332.892   5.2843  324.789   5.5390  182.451   1.4481  180.217   1.5367 2.234360 2.111560 
1 1 1    0    3   16 o  834.209   4.1479  6963.08   69.144  6972.97   95.845  6952.34   99.848  834.836   5.7403  833.582   5.9891 1.253906 8.295823 
1 1 1    0    3   17 f  447.680   2.2610  2004.70   20.223  2006.92   27.989  2002.28   29.254  447.941   3.1242  447.419   3.2692 0.5217590 4.521930 
1 1 1    0    3   18 o  613.805   3.0691  3769.61   37.641  3773.20   52.135  3765.71   54.404  614.117   4.2447  613.493   4.4339 0.6235352 6.138161 
1 1 1    0    3   19 o  190.500   1.1039  362.936   4.2031  362.696   6.0539  363.160   5.8401  190.439   1.5895  190.561   1.5323 -0.1222076 2.207816 
1 1 1    0    3   20 o  830.774   4.5195  6914.15   73.648  6889.65  115.992  6930.70   95.329  829.442   6.9922  832.106   5.7282 -2.664063 9.038934 
1 1 1    0    3   21 o  294.295   1.6127  866.076   9.4811  869.202   13.761  863.251   13.081  294.799   2.3340  293.790   2.2262 1.008972 3.225497 
1 1 1    0    3   22 o  212.290   1.2224  451.152   5.1832  440.207   7.4671  461.330   7.2004  209.802   1.7796  214.778   1.6762 -4.975693 2.444713 
1 1 1    0    3   23 o  429.804   2.2776  1848.12   19.574  1827.91   27.890  1867.75   27.478  427.486   3.2621  432.122   3.1794 -4.636108 4.555245 
1 1 1    0    3   24 o  317.819   1.7709  1009.47   11.247  993.094   15.538  1027.49   16.300  315.114   2.4654  320.523   2.5427 -5.409149 3.541723 
1 1 1    0    3   25 o  201.012   1.2994  404.551   5.2136  395.723   7.5663  412.532   7.1940  198.921   1.9018  203.103   1.7710 -4.181808 2.598745 
1 1 1    0    3   26 o  739.131   3.7754  5466.29   55.586  5472.09   75.333  5459.38   82.359  739.576   5.0930  738.685   5.5747 0.8909302 7.550846 
1 1 1    0    3   27 o  503.586   3.1416  2535.39   31.531  2520.20   42.777  2553.45   46.658  501.942   4.2612  505.230   4.6175 -3.287750 6.283195 
1 1 1    0    3   28 o  438.442   2.1715  1922.50   19.040  1913.09   26.736  1932.18   27.121  437.354   3.0565  439.531   3.0853 -2.176300 4.342952 
1 1 1    0    3   29 o  309.082   1.5770  955.364   9.7484  950.802   13.718  960.018   13.856  308.337   2.2245  309.827   2.2361 -1.490509 3.154100 
1 1 1    0    3   30 o  234.601   1.9376  551.110   8.7913  547.931   14.381  553.007   11.109  234.056   3.0722  235.147   2.3620 -1.091461 3.875271 
1 1 1    0    3   31 o  605.796   2.9608  3671.45   35.873  3668.66   50.678  3674.25   50.786  605.565   4.1844  606.026   4.1901 -0.4613037 5.921650 
1 1 1    0    3   32 o  355.116   2.5631  1250.92   15.904  1283.29   31.585  1239.93   18.407  358.139   4.4096  352.094   2.6140 6.044830 5.126174 
1 1 1    0    3   33 o  254.540   1.7745  653.694   8.6829  627.013   14.274  669.365   10.940  250.374   2.8506  258.705   2.1143 -8.330612 3.549099 
1 1 1    0    3   34 o  211.079   1.2730  445.488   5.3733  451.921   7.6722  439.296   7.5278  212.574   1.8046  209.584   1.7959 2.990265 2.545949 
1 1 1    0    3   35 o  353.061   1.9405  1243.44   13.670  1201.05   18.578  1293.49   20.185  346.519   2.6806  359.603   2.8066 -13.08356 3.881086 
1 1 1    0    3   36 o  484.313   2.6051  2346.24   25.228  2320.11   35.203  2373.83   36.170  481.544   3.6553  487.082   3.7130 -5.538086 5.210284 
1 1 1    0    3   37 o  297.525   1.9067  884.914   11.342  853.239   15.821  918.406   16.268  292.051   2.7085  303.000   2.6845 -10.94882 3.813490 
1 1 1    0    3   38 o   73.306   1.4562   53.168   2.1232   46.981   2.8424   60.977   3.1934   68.535   2.0737   78.078   2.0450 -9.543732 2.912406 
1 1 1    0    3   39 o   59.654   1.3830   36.292   1.6144   31.361   2.4458   40.099   2.1491   55.991   2.1841   63.317   1.6971 -7.325886 2.765938 
1 1 1    0    3   40 o  160.278   1.0229  256.935   3.2788  255.737   4.6216  258.149   4.6525  159.902   1.4451  160.654   1.4480 -0.7525024 2.045752 
1 1 1    0    3   41 o   51.169   1.5263   25.874   1.4657   27.120   2.5912   25.287   1.7774   52.060   2.4887   50.278   1.7676 1.781708 3.052528 
1 1 1    0    3   42 f  206.893   1.2003  427.849   4.9622  436.202   7.1988  420.288   6.8493  208.814   1.7237  204.972   1.6708 3.842072 2.400594 
1 1 1    0    3   43 o  155.555   0.9167  241.774   2.8483  237.072   3.9155  247.059   4.1510  153.952   1.2717  157.159   1.3206 -3.207886 1.833351 
1 1 1    0    3   44 o  119.738   0.8099  143.400   1.9387  143.631   2.7845  143.182   2.7009  119.831   1.1618  119.644   1.1287 0.1868591 1.619827 
1 1 1    0    3   45 o  317.715   1.6470  1009.34   10.452  1036.07   15.252  985.678   14.351  321.668   2.3708  313.762   2.2869 7.905975 3.294020 
1 1 1    0    3   46 o  166.301   0.9632  276.630   3.1953  277.735   4.6952  275.677   4.3609  166.608   1.4090  165.995   1.3136 0.6124878 1.926359 
1 1 1    0    3   47 o   83.018   0.7958   68.901   1.3206   71.988   1.8924   65.970   1.8438   84.829   1.1154   81.206   1.1352 3.623940 1.591509 
1 1 1    0    3   48 f  143.863   0.8534  207.162   2.4526  205.212   3.5460  208.949   3.3959  143.212   1.2380  144.515   1.1749 -1.302155 1.706799 
1 1 1    0    3   49 o  167.112   0.9226  279.283   3.0824  272.936   4.2874  286.073   4.4348  165.149   1.2981  169.075   1.3115 -3.926529 1.845244 
1 1 1    0    3   50 o   85.510   0.6449   73.114   1.1011   73.725   1.6061   72.572   1.5126   85.845   0.9354   85.174   0.8880 0.6718140 1.289781 
1 1 1    0    3   51 o  108.414   0.6824  117.462   1.4788  112.587   2.0532  122.718   2.1317  106.079   0.9677  110.750   0.9624 -4.670433 1.364828 
1 1 1    0    3   52 o   77.366   0.5956   59.879   0.9202   59.920   1.3390   59.843   1.2668   77.390   0.8651   77.342   0.8189 0.4776764E-01 1.191263 
1 1 1    0    3   53 o   44.128   0.6819   19.524   0.5983   19.113   0.8903   19.862   0.8081   43.702   1.0186   44.554   0.9068 -0.8517418 1.363768 
1 1 1    0    3   54 o   26.197   1.0085   7.1473   0.5079   5.4405   0.7677   8.4757   0.6772   23.298   1.6475   29.096   1.1638 -5.798365 2.017092 
1 1 1    0    3   55 o   53.896   0.5617   29.054   0.6023   29.185   0.9002   28.947   0.8104   54.004   0.8334   53.787   0.7533 0.2166862 1.123436 
1 1 1    0    3   56 o   17.361   1.3233   2.9743   0.4518   3.3036   0.7209   2.7614   0.5797   18.134   1.9878   16.588   1.7474 1.545969 2.646678 
1 1 1    0    3   57 o   38.980   0.6239   15.129   0.4763   15.613   0.7599   14.815   0.6113   39.487   0.9622   38.473   0.7944 1.013950 1.247751 
1 1 1    0    3   58 o   72.879   0.5281   52.111   0.7470   57.412   1.2383   49.078   0.9367   75.728   0.8176   70.029   0.6688 5.698799 1.056272 
1 1 1    0    3   59 o   23.862   0.7906   5.6508   0.3693   5.9801   0.5931   5.4423   0.4719   24.418   1.2145   23.305   1.0125 1.113516 1.581169 
1 1 1    0    3   60 o   20.390   0.9249   4.0673   0.3535   4.4862   0.6332   3.8776   0.4261   21.119   1.4991   19.662   1.0837 1.457388 1.849735 
1 1 1    0    3   61 o   23.501   0.7386   5.4603   0.3259   5.7757   0.5768   5.3124   0.3949   23.980   1.2027   23.023   0.8577 0.9569626 1.477196 
1 1 1    0    3   62 o   16.820   0.9804   3.1299   0.2940   2.1434   0.4989   3.6546   0.3638   14.558   1.7135   19.083   0.9533 -4.525858 1.960819 
1 1 1    0    3   63 f   37.241   0.4984   14.048   0.3512   13.447   0.5971   14.366   0.4342   36.610   0.8155   37.872   0.5733 -1.262150 0.9968393 
1 1 1    0    3   64 o   17.622   0.7114   3.1089   0.2476   3.2254   0.3846   3.0265   0.3235   17.894   1.0747   17.349   0.9324 0.5449181 1.422779 
1 1 1    0    3   65 f   22.566   0.5176   5.1610   0.2303   4.7950   0.3492   5.4425   0.3063   21.842   0.7995   23.289   0.6576 -1.447145 1.035164 
1 1 1    0    3   66 o   10.814   0.9796   1.1964   0.2095   1.1541   0.3177   1.2290   0.2787   10.627   1.4946   11.000   1.2668 -0.3725405 1.959200 
1 1 1    0    3   67 o   12.446   0.8067   1.7008   0.1847   1.1400   0.2916   2.0761   0.2386   10.548   1.3825   14.345   0.8317 -3.797221 1.613353 
1 1 1    0    3   68 o   13.566   0.6449   1.8798   0.1682   1.8054   0.2762   1.9236   0.2120   13.326   1.0362   13.806   0.7679 -0.4804230 1.289737 
1 1 1    0    3   69 o   19.032   0.4119   3.6582   0.1511   3.5998   0.2483   3.6926   0.1905   18.894   0.6571   19.170   0.4968 -0.2760925 0.8237686 
1 1 1    0    3   70 o   14.283   0.4885   2.0935   0.1332   1.9655   0.2208   2.1666   0.1669   13.908   0.7938   14.659   0.5694 -0.7509556 0.9769095 
1 1 1    0    3   71 o   8.1836   0.8800   0.7843   0.1238   0.5296   0.2104   0.9192   0.1532   6.8820   1.5639   9.4851   0.8075 -2.603075 1.760051 
1 1 1    0    3   72 o   8.5197   0.6685   0.6992   0.1094   0.9750   0.1896   0.5614   0.1340   9.6765   0.9796   7.3629   0.9098 2.313606 1.336907 
1 1 1    0    3   73 o   3.4573   0.9809   0.0761   0.0993   0.1237   0.1682   0.0507   0.1231   3.8443   1.5060   3.0703   1.2572 0.7739542 1.961775 
1 1 1    0    3   74 o   9.5867   0.4886   0.9953   0.0867   0.8022   0.1451   1.1025   0.1081   8.7640   0.8278   10.409   0.5190 -1.645502 0.9771003 
1 1 1    0    3   75 o   10.406   0.3790   1.1237   0.0764   1.0436   0.1217   1.1758   0.0982   10.062   0.6049   10.750   0.4567 -0.6874628 0.7579733 
1 1 1    0    3   76 o   5.5677   0.6357   0.3563   0.0623   0.3036   0.1095   0.3815   0.0758   5.0919   1.1061   6.0435   0.6269 -0.9516106 1.271399 
1 1 1    0    3   77 o   3.3159   0.8113   0.1094   0.0650   0.1899   0.1086   0.0644   0.0812   3.9388   1.2386   2.6931   1.0481 1.245719 1.622525 
1 1 1    0    3   78 o   2.3178   0.7161  -0.0014   0.0607   0.0359   0.1009  -0.0225   0.0760   2.6383   1.1137   1.9973   0.9003 0.6410664 1.432115 
1 1 1    0    3   79 o   4.1033   0.6481   0.2005   0.0502   0.1550   0.0884   0.2221   0.0609   3.6180   1.1131   4.5886   0.6640 -0.9706771 1.296112 
1 1 1    0    3   80 f   2.0925   0.6233   0.0104   0.0438   0.0402   0.0705  -0.0084   0.0559   2.3864   0.9609   1.7986   0.7940 0.5878290 1.246525 
1 1 1    0    3   81 o   1.8850   0.6063  -0.0236   0.0468  -0.0383   0.0854  -0.0173   0.0560   2.0363   0.9305   1.7337   0.7776 0.3025609 1.212613 
1 1 1    0    3   82 o   1.8640   0.6079  -0.0411   0.0487  -0.0184   0.0865  -0.0516   0.0589   2.1556   0.9667   1.5724   0.7374 0.5832604 1.215894 
1 1 1    0    3   83 o   3.0477   0.6721   0.1033   0.0439   0.1078   0.0756   0.1009   0.0538   3.0993   1.0364   2.9961   0.8558 0.1031866 1.344121 
1 1 1    0    4    0 o  323.681   1.9933  1047.97   18.246  1047.97   18.246  1047.97   18.246  323.681   2.8190  323.681   2.8190 0.000000 0.000000 
1 1 1    0    4    1 o  326.197   1.7079  1063.74   11.139  1077.91   15.994  1050.40   15.523  328.305   2.4358  324.089   2.3948 4.216064 3.415853 
1 1 1    0    4    2 o  736.047   3.5781  5418.78   52.671  5447.78   74.969  5390.51   74.016  737.991   5.0792  734.103   5.0412 3.887939 7.156294 
1 1 1    0    4    3 o  819.312   4.1828  6708.04   68.139  6650.85   91.354  6779.74  102.297  815.396   5.6018  823.229   6.2131 -7.832275 8.365611 
1 1 1    0    4    4 o  367.677   1.8277  1351.31   13.434  1331.36   18.676  1372.71   19.338  364.866   2.5593  370.488   2.6099 -5.621826 3.655354 
1 1 1    0    4    5 o  854.274   4.1468  7299.62   70.845  7254.89   99.456  7345.69  100.939  851.618   5.8392  856.929   5.8896 -5.310730 8.293600 
1 1 1    0    4    6 o  589.549   2.8781  3476.13   33.935  3465.21   47.808  3487.22   48.176  588.616   4.0610  590.483   4.0793 -1.866699 5.756143 
1 1 1    0    4    7 o  720.002   3.5028  5184.70   50.436  5152.68   70.811  5217.66   71.855  717.747   4.9329  722.258   4.9743 -4.510681 7.005502 
1 1 1    0    4    8 o  457.621   2.2534  2090.92   20.593  2035.99   28.216  2153.51   30.122  451.202   3.1268  464.040   3.2456 -12.83813 4.506759 
1 1 1    0    4    9 o  340.981   1.9772  1162.58   13.482  1172.78   19.255  1152.77   18.883  342.448   2.8113  339.514   2.7808 2.933228 3.954301 
1 1 1    0    4   10 o  571.391   2.8608  3261.52   32.606  3215.80   44.381  3315.14   48.064  567.047   3.9133  575.735   4.1742 -8.687683 5.721689 
1 1 1    0    4   11 o  145.471   1.0587  211.694   3.0672  210.815   4.5464  212.428   4.1552  145.193   1.5656  145.748   1.4255 -0.5544128 2.117366 
1 1 1    0    4   12 o  1246.06   6.1770 15537.50  153.828 15578.25  213.676 15493.65  221.633  1247.78   8.5623  1244.35   8.9056 3.421265 12.35400 
1 1 1    0    4   13 o  219.571   1.5277  481.558   6.6833  475.715   9.0406  488.599   9.9241  218.105   2.0725  221.038   2.2449 -2.933029 3.055316 
1 1 1    0    4   14 o  231.110   1.5367  533.404   7.0220  529.306   9.2402  539.006   10.803  230.062   2.0082  232.159   2.3267 -2.096939 3.073498 
1 1 1    0    4   15 o  365.457   1.9671  1336.02   14.365  1342.94   19.928  1328.53   20.726  366.444   2.7191  364.470   2.8434 1.973358 3.934255 
1 1 1    0    4   16 o  391.159   2.2592  1530.28   17.673  1525.08   24.841  1535.60   25.149  390.487   3.1807  391.830   3.2091 -1.342896 4.518354 
1 1 1    0    4   17 o  301.775   1.7170  906.517   10.231  884.911   13.367  937.080   15.898  297.456   2.2469  306.093   2.5970 -8.636353 3.434052 
1 1 1    0    4   18 o  356.493   1.8365  1271.09   13.077  1270.53   18.037  1271.70   18.986  356.413   2.5303  356.573   2.6624 -0.1607361 3.672947 
1 1 1    0    4   19 o  588.009   3.0855  3459.87   36.254  3450.62   52.350  3468.39   50.257  587.247   4.4572  588.772   4.2679 -1.525208 6.171065 
1 1 1    0    4   20 o  547.308   2.8812  2996.78   31.502  2999.73   45.680  2994.11   43.500  547.558   4.1713  547.058   3.9758 0.4999390 5.762492 
1 1 1    0    4   21 o  253.838   1.4342  644.458   7.2793  642.284   10.403  646.544   10.190  253.418   2.0525  254.258   2.0038 -0.8398285 2.868411 
1 1 1    0    4   22 o  208.309   1.4882  433.490   6.1867  441.097   9.0848  426.910   8.4485  210.010   2.1630  206.607   2.0446 3.403564 2.976348 
1 1 1    0    4   23 f  290.849   1.6622  844.332   9.5652  834.644   12.601  857.502   14.693  288.887   2.1810  292.810   2.5090 -3.923981 3.324383 
1 1 1    0    4   24 o  412.625   2.2836  1703.69   18.523  1698.87   28.981  1707.02   24.085  412.123   3.5161  413.126   2.9149 -1.003204 4.567259 
1 1 1    0    4   25 o  342.151   2.0918  1169.24   14.073  1179.56   22.065  1162.17   18.271  343.417   3.2126  340.884   2.6800 2.532104 4.183691 
1 1 1    0    4   26 o  444.202   2.3104  1968.88   20.362  1938.02   27.039  2009.30   30.949  440.196   3.0712  448.208   3.4525 -8.012665 4.620845 
1 1 1    0    4   27 o  216.885   1.6649  470.484   7.0175  470.214   11.354  470.651   8.9265  216.832   2.6182  216.938   2.0574 -0.1054382 3.329859 
1 1 1    0    4   28 o  238.921   1.3652  570.860   6.5216  589.877   9.2632  552.171   9.1832  242.866   1.9071  234.975   1.9541 7.890839 2.730440 
1 1 1    0    4   29 o  189.293   1.5730  358.395   5.8834  358.085   9.0475  358.623   7.7444  189.221   2.3907  189.366   2.0448 -0.1447906 3.145939 
1 1 1    0    4   30 o  225.554   1.8268  503.249   7.4825  522.092   14.007  495.725   8.8512  228.469   3.0655  222.639   1.9878 5.830353 3.653556 
1 1 1    0    4   31 o  228.760   1.7107  524.719   7.7209  515.105   11.885  531.739   10.156  226.940   2.6185  230.581   2.2022 -3.640930 3.421482 
1 1 1    0    4   32 o  474.357   2.5071  2246.97   23.701  2206.46   32.062  2295.78   35.193  469.656   3.4133  479.057   3.6732 -9.400208 5.014285 
1 1 1    0    4   33 o  493.740   2.6589  2436.63   26.233  2391.25   36.214  2486.73   38.052  488.911   3.7036  498.570   3.8161 -9.658966 5.317783 
1 1 1    0    4   34 o  216.620   1.2924  468.727   5.5951  483.379   8.1087  455.410   7.7301  219.847   1.8442  213.393   1.8112 6.454651 2.584866 
1 1 1    0    4   35 o  585.116   3.1299  3425.45   36.622  3456.65   52.320  3395.48   51.278  587.725   4.4510  582.507   4.4015 5.218445 6.259806 
1 1 1    0    4   36 o  185.983   1.2008  346.273   4.4323  343.216   6.6817  348.675   5.9231  185.248   1.8034  186.718   1.5861 -1.470337 2.401699 
1 1 1    0    4   37 o  361.907   1.9735  1310.20   14.284  1303.02   20.083  1317.56   20.320  360.903   2.7823  362.911   2.7996 -2.007385 3.947013 
1 1 1    0    4   38 o   68.720   1.1751   47.068   1.6097   49.157   2.3940   45.345   2.1746   70.106   1.7074   67.333   1.6148 2.772499 2.350107 
1 1 1    0    4   39 o  277.978   1.6204  767.623   8.8010  797.973   14.162  748.526   11.234  282.412   2.5073  273.545   2.0533 8.866730 3.240798 
1 1 1    0    4   40 f  372.695   1.9300  1389.94   14.385  1397.48   20.480  1382.60   20.210  373.691   2.7402  371.699   2.7186 1.992676 3.859951 
1 1 1    0    4   41 o  102.453   0.8577  104.976   1.7573  104.144   2.4709  105.827   2.4998  102.043   1.2107  102.864   1.2151 -0.8211670 1.715322 
1 1 1    0    4   42 o   29.025   1.8830   8.6064   1.0668   6.5875   1.5325   10.505   1.4861   25.650   2.9872   32.399   2.2934 -6.749191 3.766022 
1 1 1    0    4   43 o   94.361   0.9661   88.255   1.8090   95.326   2.7736   83.020   2.3864   97.619   1.4206   91.102   1.3097 6.516823 1.932253 
1 1 1    0    4   44 o   61.764   0.8871   38.084   1.0939   35.058   1.5136   41.394   1.5828   59.200   1.2784   64.328   1.2302 -5.128361 1.774182 
1 1 1    0    4   45 o  249.962   1.3205  624.578   6.5936  640.167   9.6074  610.697   9.0657  252.903   1.8994  247.021   1.8350 5.882477 2.641035 
1 1 1    0    4   46 o   84.202   0.7176   70.837   1.2077   73.346   1.7460   68.536   1.6721   85.629   1.0195   82.775   1.0101 2.854965 1.435150 
1 1 1    0    4   47 o   63.966   0.7579   40.636   0.9633   43.425   1.4651   38.513   1.2785   65.884   1.1119   62.048   1.0302 3.836033 1.515818 
1 1 1    0    4   48 o  107.992   0.7797  116.657   1.6836  120.271   2.3967  113.135   2.3655  109.644   1.0930  106.340   1.1122 3.303436 1.559378 
1 1 1    0    4   49 o  169.990   0.9337  289.155   3.1739  290.570   4.5385  287.801   4.4402  170.396   1.3318  169.584   1.3091 0.8116913 1.867469 
1 1 1    0    4   50 o   55.837   0.7140   31.191   0.7972   31.333   1.1367   31.054   1.1185   55.962   1.0156   55.713   1.0038 0.2490120 1.427952 
1 1 1    0    4   51 o  170.713   0.9062  291.732   3.0926  292.697   4.3107  290.708   4.4393  171.007   1.2604  170.419   1.3025 0.5873871 1.812459 
1 1 1    0    4   52 f  175.665   0.9397  308.645   3.2983  315.189   4.7899  302.743   4.5484  177.431   1.3498  173.899   1.3078 3.532120 1.879418 
1 1 1    0    4   53 o   91.903   0.6042   84.478   1.1097   85.205   1.6065   83.814   1.5345   92.280   0.8705   91.526   0.8383 0.7542038 1.208486 
1 1 1    0    4   54 o   42.265   0.6578   17.970   0.5518   17.013   0.8200   18.762   0.7460   41.229   0.9945   43.300   0.8614 -2.071472 1.315673 
1 1 1    0    4   55 o   57.960   0.5457   33.546   0.6291   34.253   0.9446   32.983   0.8433   58.506   0.8073   57.415   0.7344 1.091194 1.091372 
1 1 1    0    4   56 o   21.447   1.0316   4.5430   0.4381   5.0975   0.6803   4.1502   0.5727   22.547   1.5087   20.348   1.4072 2.199141 2.063106 
1 1 1    0    4   57 o   93.886   0.5743   87.936   1.0711   90.675   1.6218   85.818   1.4264   95.173   0.8520   92.598   0.7702 2.575623 1.148547 
1 1 1    0    4   58 o   57.351   0.4664   32.714   0.5291   34.235   0.8189   31.624   0.6933   58.486   0.7001   56.217   0.6166 2.269329 0.9328855 
1 1 1    0    4   59 o   26.817   0.7291   7.4836   0.3700   6.2600   0.6034   8.2206   0.4683   24.982   1.2077   28.652   0.8173 -3.669537 1.458239 
1 1 1    0    4   60 o   13.472   1.3184   1.6636   0.3274   2.7606   0.5714   1.1274   0.3995   16.549   1.7265   10.394   1.9929 6.154739 2.636761 
1 1 1    0    4   61 o   45.430   0.4485   20.734   0.3933   20.401   0.6448   20.931   0.4963   45.132   0.7143   45.729   0.5426 -0.5972900 0.8970594 
1 1 1    0    4   62 o   25.360   0.6842   6.5213   0.3421   6.0044   0.5173   6.9229   0.4560   24.448   1.0580   26.271   0.8679 -1.822952 1.368452 
1 1 1    0    4   63 o   18.065   0.7819   3.2684   0.2625   3.3262   0.4692   3.2421   0.3167   18.160   1.2919   17.970   0.8813 0.1902256 1.563881 
1 1 1    0    4   64 f   32.265   0.4125   10.627   0.2572   9.6173   0.4100   11.283   0.3304   30.967   0.6620   33.563   0.4922 -2.595676 0.8249153 
1 1 1    0    4   65 o   17.409   0.6316   3.0687   0.2132   2.9751   0.3441   3.1269   0.2715   17.178   1.0016   17.641   0.7696 -0.4622307 1.263134 
1 1 1    0    4   66 o   18.887   0.5228   3.6208   0.1911   3.4472   0.3083   3.7290   0.2435   18.502   0.8332   19.272   0.6317 -0.7699642 1.045614 
1 1 1    0    4   67 o   20.178   0.4452   4.1857   0.1684   3.8164   0.2876   4.3783   0.2077   19.465   0.7387   20.890   0.4971 -1.425074 0.8904098 
1 1 1    0    4   68 o   15.923   0.5081   2.5890   0.1513   2.4628   0.2627   2.6516   0.1850   15.605   0.8416   16.242   0.5695 -0.6366835 1.016210 
1 1 1    0    4   69 o   22.232   0.3298   4.9471   0.1348   5.0076   0.2455   4.9209   0.1613   22.311   0.5502   22.154   0.3639 0.1565971 0.6596888 
1 1 1    0    4   70 o   5.8271   1.1511   0.3756   0.1326   0.3514   0.2434   0.3857   0.1581   5.6982   1.8600   5.9559   1.3567 -0.2577043 2.302214 
1 1 1    0    4   71 o   13.455   0.4965   1.9329   0.1163   1.6466   0.2201   2.0439   0.1370   12.669   0.8687   14.240   0.4812 -1.570901 0.9930317 
1 1 1    0    4   72 o   4.1960   1.0707   0.1626   0.1065   0.2171   0.2001   0.1410   0.1258   4.6151   1.6759   3.7770   1.3331 0.8380764 2.141466 
1 1 1    0    4   73 o   7.4339   0.7562   0.6570   0.0906   0.4675   0.1711   0.7309   0.1068   6.4108   1.3742   8.4569   0.6316 -2.046104 1.512450 
1 1 1    0    4   74 o   4.3660   0.9171   0.2177   0.0819   0.1995   0.1541   0.2248   0.0966   4.2465   1.4774   4.4854   1.0869 -0.2388315 1.834135 
1 1 1    0    4   75 o   11.551   0.3908   1.4819   0.0785   1.1227   0.1431   1.6366   0.0939   10.383   0.6890   12.718   0.3692 -2.334369 0.7816817 
1 1 1    0    4   76 o   11.734   0.3117   1.5025   0.0620   1.2232   0.1202   1.6035   0.0723   10.866   0.5533   12.602   0.2870 -1.736230 0.6233250 
1 1 1    0    4   77 o   3.0007   0.8125   0.0871   0.0632   0.0882   0.1225   0.0867   0.0737   3.1367   1.2655   2.8646   1.0193 0.2721713 1.624976 
1 1 1    0    4   78 o   2.7093   0.7449   0.0563   0.0564   0.1038   0.0945   0.0300   0.0703   3.1204   1.1498   2.2981   0.9473 0.8222952 1.489786 
1 1 1    0    4   79 o   1.9437   0.6099  -0.0134   0.0481  -0.0746   0.0842   0.0163   0.0587   1.8484   0.8704   2.0390   0.8545 -0.1906343 1.219736 
1 1 1    0    4   80 o   3.0625   0.6530   0.1058   0.0423   0.1028   0.0713   0.1074   0.0526   3.0339   1.0068   3.0910   0.8318 -0.5710602E-01 1.305972 
1 1 1    0    4   81 o   2.0162   0.6362  -0.0205   0.0515   0.0120   0.0812  -0.0425   0.0667   2.2822   0.9824   1.7501   0.8088 0.5320399 1.272489 
1 1 1    0    4   82 o   2.7798   0.6784   0.0852   0.0453   0.0390   0.0899   0.1009   0.0524   2.5626   1.0647   2.9970   0.8409 -0.4343591 1.356706 
1 1 1    0    4   83 o   1.9198   0.5911  -0.0146   0.0465  -0.1047   0.0786   0.0337   0.0576   1.6505   0.7962   2.1892   0.8739 -0.5387039 1.182240 
1 1 1    0    5    0 o  310.000   1.5783  961.172   13.837  961.172   13.837  961.172   13.837  310.000   2.2321  310.000   2.2321 0.000000 0.000000 
1 1 1    0    5    1 o  957.965   4.6504  9178.67   89.080  9276.61  127.546  9085.40  124.466  962.950   6.6227  952.980   6.5304 9.969971 9.300838 
1 1 1    0    5    2 o  1380.97   6.6904 19086.22  184.780 19150.49  262.428 19023.03  260.223  1383.27   9.4858  1378.66   9.4375 4.605103 13.38084 
1 1 1    0    5    3 o  255.726   1.4681  654.452   7.4911  661.155   10.276  646.850   10.943  257.125   1.9983  254.327   2.1514 2.797668 2.936289 
1 1 1    0    5    4 o  398.069   2.1298  1583.67   16.920  1600.27   24.818  1569.25   23.127  400.017   3.1022  396.122   2.9192 3.894165 4.259689 
1 1 1    0    5    5 o  334.099   1.6899  1115.45   11.285  1137.88   16.315  1094.88   15.625  337.316   2.4184  330.882   2.3611 6.434021 3.379851 
1 1 1    0    5    6 o  1368.70   6.6290 18746.49  181.457 18678.37  255.528 18815.79  257.724  1366.20   9.3518  1371.21   9.3977 -5.011230 13.25794 
1 1 1    0    5    7 o  527.701   2.5960  2784.26   27.392  2817.32   39.235  2752.83   38.261  530.755   3.6961  524.646   3.6463 6.109192 5.192025 
1 1 1    0    5    8 o  167.658   1.5079  279.429   5.0111  269.292   6.6064  293.164   7.6901  164.098   2.0129  171.217   2.2457 -7.118561 3.015804 
1 1 1    0    5    9 o  479.586   2.3663  2300.11   22.696  2311.24   32.279  2289.23   31.917  480.733   3.3572  478.440   3.3356 2.293884 4.732536 
1 1 1    0    5   10 o  291.858   1.5749  851.821   9.1930  848.332   12.954  855.360   13.048  291.256   2.2239  292.460   2.2307 -1.203918 3.149887 
1 1 1    0    5   11 o  1049.64   5.0927 11021.52  106.906 10976.64  150.467 11067.27  151.919  1047.49   7.1823  1051.80   7.2219 -4.313110 10.18533 
1 1 1    0    5   12 o  902.245   4.3859  8142.97   79.142  8165.87  112.324  8120.39  111.528  903.504   6.2160  900.986   6.1892 2.518127 8.771830 
1 1 1    0    5   13 o  322.046   1.6809  1037.38   10.818  1041.99   15.023  1032.40   15.591  322.791   2.3270  321.301   2.4263 1.489899 3.361842 
1 1 1    0    5   14 o  446.943   2.2706  1995.39   20.240  1966.54   27.518  2029.39   29.873  443.430   3.1029  450.456   3.3159 -7.026062 4.541249 
1 1 1    0    5   15 o  474.103   2.4012  2248.07   22.743  2246.16   31.426  2250.18   32.955  473.892   3.3157  474.313   3.4740 -0.4204102 4.802340 
1 1 1    0    5   16 o  228.546   1.6008  521.607   7.2675  515.803   9.7025  529.025   10.969  227.101   2.1362  229.991   2.3847 -2.889511 3.201582 
1 1 1    0    5   17 o  498.530   2.6401  2486.95   26.309  2508.45   36.682  2464.18   37.753  500.752   3.6627  496.307   3.8034 4.444946 5.280278 
1 1 1    0    5   18 o  407.970   2.2445  1664.88   18.313  1662.73   25.830  1667.05   25.968  407.706   3.1677  408.235   3.1805 -0.5290222 4.488914 
1 1 1    0    5   19 o  222.776   1.4939  494.397   6.6085  480.817   8.7801  512.144   10.037  219.262   2.0022  226.290   2.2178 -7.027267 2.987850 
1 1 1    0    5   20 f  251.968   1.6531  634.818   8.3249  630.812   11.541  639.163   12.020  251.141   2.2978  252.796   2.3773 -1.655609 3.306291 
1 1 1    0    5   21 o   81.769   1.2297   66.922   1.9737   67.149   2.5587   66.587   3.1013   81.942   1.5613   81.597   1.9004 0.3448944 2.459486 
1 1 1    0    5   22 o  393.144   2.0723  1545.69   16.212  1543.45   21.848  1548.43   24.183  392.831   2.7808  393.456   3.0732 -0.6251831 4.144534 
1 1 1    0    5   23 o  571.984   3.0411  3275.00   34.450  3287.96   45.691  3257.93   52.443  573.312   3.9848  570.656   4.5950 2.655762 6.082189 
1 1 1    0    5   24 o  477.756   2.8896  2282.28   27.598  2254.54   38.350  2312.06   39.745  474.749   4.0390  480.763   4.1335 -6.014130 5.779231 
1 1 1    0    5   25 o  480.414   2.8823  2297.94   27.022  2260.98   34.480  2356.77   43.502  475.445   3.6261  485.384   4.4812 -9.939087 5.764528 
1 1 1    0    5   26 o  455.061   2.5670  2073.99   23.106  2090.13   30.561  2052.45   35.302  457.138   3.3426  452.984   3.8966 4.154785 5.133911 
1 1 1    0    5   27 o  571.630   3.1576  3269.43   36.060  3285.35   49.923  3252.06   52.144  573.090   4.3556  570.170   4.5726 2.920044 6.315100 
1 1 1    0    5   28 o  334.744   1.9311  1121.38   12.759  1125.01   16.759  1116.36   19.680  335.393   2.4983  334.095   2.9453 1.298889 3.862178 
1 1 1    0    5   29 o  311.473   1.7845  970.595   11.103  976.796   15.346  963.786   16.082  312.518   2.4553  310.428   2.5903 2.090302 3.569052 
1 1 1    0    5   30 o  269.550   2.0860  718.862   10.221  745.524   19.099  708.161   12.100  273.004   3.4980  266.097   2.2736 6.906891 4.171946 
1 1 1    0    5   31 o  365.740   1.9619  1335.24   14.292  1309.69   19.274  1366.46   21.302  361.863   2.6632  369.617   2.8816 -7.754211 3.923817 
1 1 1    0    5   32 o  144.456   1.1358  208.682   3.2814  206.855   4.6273  210.530   4.6541  143.820   1.6087  145.091   1.6039 -1.271805 2.271621 
1 1 1    0    5   33 o  290.743   1.9023  844.006   10.673  851.106   17.615  839.889   13.415  291.699   3.0194  289.786   2.3147 1.913055 3.804537 
1 1 1    0    5   34 o  170.936   1.4201  293.563   4.7448  285.803   7.5055  298.729   6.1237  169.044   2.2200  172.829   1.7716 -3.785309 2.840236 
1 1 1    0    5   35 o  174.601   1.1596  304.112   4.0403  316.032   5.9544  293.942   5.5003  177.763   1.6748  171.439   1.6041 6.324402 2.319108 
1 1 1    0    5   36 o  202.244   1.2615  408.651   5.0933  416.010   7.4577  402.218   6.9728  203.948   1.8283  200.540   1.7385 3.407898 2.522941 
1 1 1    0    5   37 o  304.495   1.6147  927.422   9.8335  926.393   13.870  928.463   13.944  304.325   2.2788  304.665   2.2884 -0.3393860 3.229491 
1 1 1    0    5   38 o   98.912   0.9660   97.831   1.9108   96.178   2.6829   99.533   2.7222   98.064   1.3679   99.760   1.3644 -1.695580 1.932038 
1 1 1    0    5   39 o  293.820   1.5555  863.643   9.1404  868.195   12.977  859.161   12.877  294.589   2.2026  293.052   2.1970 1.536316 3.110959 
1 1 1    0    5   40 o  283.800   1.6773  799.981   9.3727  838.555   14.751  773.865   12.138  289.483   2.5479  278.117   2.1821 11.36581 3.354605 
1 1 1    0    5   41 o  180.130   1.0442  324.367   3.7598  319.465   5.2135  329.678   5.4273  178.714   1.4586  181.547   1.4947 -2.833023 2.088482 
1 1 1    0    5   42 f  201.263   1.1469  404.995   4.6090  409.110   6.7272  401.355   6.3274  202.224   1.6633  200.302   1.5795 1.921768 2.293760 
1 1 1    0    5   43 o   97.647   1.0573   97.351   1.9077   90.159   3.3644  100.758   2.3160   94.927   1.7721  100.367   1.1537 -5.440071 2.114570 
1 1 1    0    5   44 o  261.868   1.3230  685.251   6.9200  667.745   9.5041  705.002   10.095  258.317   1.8396  265.419   1.9018 -7.102295 2.645919 
1 1 1    0    5   45 o   65.495   0.8666   43.929   1.0987   38.311   1.7238   47.774   1.4259   61.881   1.3928   69.109   1.0317 -7.228619 1.733282 
1 1 1    0    5   46 o   28.311   1.3652   8.0183   0.7727   8.2453   1.1102   7.8051   1.0761   28.699   1.9342   27.922   1.9270 0.7764874 2.730331 
1 1 1    0    5   47 o   73.126   0.6946   53.483   1.0157   52.448   1.4272   54.545   1.4459   72.410   0.9855   73.843   0.9790 -1.433281 1.389114 
1 1 1    0    5   48 o   80.632   0.7910   65.609   1.2562   61.499   1.9185   68.694   1.6620   78.399   1.2236   82.865   1.0028 -4.466728 1.582015 
1 1 1    0    5   49 o  124.009   0.7916  153.767   1.9471  154.642   2.9528  153.094   2.5901  124.316   1.1876  123.701   1.0469 0.6150894 1.583161 
1 1 1    0    5   50 o   31.117   0.9690   9.6868   0.6028   9.8485   0.8689   9.5369   0.8369   31.367   1.3851   30.868   1.3556 0.4996414 1.938072 
1 1 1    0    5   51 o   74.532   0.5972   55.564   0.8901   54.611   1.2496   56.545   1.2682   73.884   0.8456   75.181   0.8434 -1.296890 1.194358 
1 1 1    0    5   52 o   27.327   0.9962   7.4026   0.5413   8.1863   0.8215   6.8010   0.7197   28.592   1.4365   26.062   1.3807 2.529858 1.992454 
1 1 1    0    5   53 f   65.835   0.6042   43.306   0.7949   45.820   1.1469   40.982   1.1027   67.671   0.8474   63.999   0.8615 3.672333 1.208435 
1 1 1    0    5   54 o   98.387   0.6288   96.375   1.2310   92.239   1.6467  101.616   1.8536   96.009   0.8576  100.766   0.9197 -4.756996 1.257504 
1 1 1    0    5   55 o   26.207   0.8928   7.0095   0.4573   6.1458   0.6993   7.6549   0.6045   24.764   1.4119   27.650   1.0931 -2.885521 1.785651 
1 1 1    0    5   56 o   59.095   0.5148   34.708   0.6031   36.664   0.9260   33.266   0.7949   60.529   0.7649   57.660   0.6893 2.869125 1.029654 
1 1 1    0    5   57 o   44.839   0.5198   20.200   0.4600   19.621   0.7051   20.629   0.6070   44.274   0.7963   45.403   0.6685 -1.129765 1.039674 
1 1 1    0    5   58 o   51.618   0.4794   26.233   0.4845   28.726   0.7825   24.682   0.6170   53.572   0.7304   49.664   0.6212 3.907566 0.9588075 
1 1 1    0    5   59 o   31.402   0.6540   9.4142   0.3819   11.139   0.7044   8.6962   0.4545   33.334   1.0566   29.470   0.7711 3.864189 1.308061 
1 1 1    0    5   60 o   30.451   0.5577   9.3039   0.3309   9.2203   0.5304   9.3572   0.4235   30.333   0.8742   30.569   0.6926 -0.2363911 1.115352 
1 1 1    0    5   61 f   20.421   0.7885   4.3721   0.2988   3.6542   0.5066   4.7551   0.3700   19.062   1.3288   21.781   0.8494 -2.718859 1.577080 
1 1 1    0    5   62 o   23.003   0.6508   5.3620   0.2925   5.0549   0.4587   5.5724   0.3797   22.432   1.0225   23.573   0.8055 -1.140657 1.301620 
1 1 1    0    5   63 o   41.360   0.3747   17.054   0.3018   17.470   0.4885   16.797   0.3837   41.760   0.5849   40.960   0.4684 0.7995987 0.7493518 
1 1 1    0    5   64 o   23.013   0.5279   5.4492   0.2248   4.9546   0.3930   5.6898   0.2741   22.199   0.8852   23.826   0.5753 -1.627180 1.055708 
1 1 1    0    5   65 o   24.826   0.4253   6.1547   0.2040   6.2867   0.3366   6.0781   0.2564   25.025   0.6725   24.626   0.5206 0.3998032 0.8505057 
1 1 1    0    5   66 o   5.2234   1.3149   0.2411   0.1818   0.0617   0.2897   0.3577   0.2335   4.5795   1.9077   5.8674   1.8101 -1.287872 2.629726 
1 1 1    0    5   67 o   15.269   0.5539   2.4132   0.1603   2.1413   0.2653   2.5696   0.2013   14.551   0.9117   15.987   0.6295 -1.436268 1.107874 
1 1 1    0    5   68 o   10.513   0.6975   1.1049   0.1390   1.1807   0.2416   1.0674   0.1700   10.753   1.1232   10.273   0.8273 0.4801712 1.395013 
1 1 1    0    5   69 o   7.1292   1.0113   0.5170   0.1305   0.6319   0.2383   0.4678   0.1559   7.6165   1.6137   6.6418   1.2192 0.9746866 2.022506 
1 1 1    0    5   70 o   5.3874   1.1345   0.3036   0.1227   0.3549   0.2271   0.2825   0.1458   5.6837   1.7916   5.0911   1.3925 0.5925179 2.269093 
1 1 1    0    5   71 o   9.2705   0.6975   1.0025   0.1071   0.6674   0.2003   1.1365   0.1267   7.9475   1.2603   10.593   0.5980 -2.646034 1.394923 
1 1 1    0    5   72 o   9.9207   0.5466   1.0810   0.0950   0.8551   0.1736   1.1778   0.1136   9.0575   0.9580   10.784   0.5266 -1.726466 1.093232 
1 1 1    0    5   73 o   3.7905   0.9707   0.1453   0.0930   0.0937   0.1679   0.1681   0.1117   3.6532   1.4781   3.9277   1.2587 -0.2744532 1.941405 
1 1 1    0    5   74 o   8.7861   0.4979   0.8530   0.0773   0.6691   0.1388   0.9357   0.0930   7.9759   0.8699   9.5964   0.4848 -1.620521 0.9958902 
1 1 1    0    5   75 o   2.8568   0.8061   0.0624   0.0689   0.0257   0.1172   0.0818   0.0852   2.7811   1.1882   2.9325   1.0896 -0.1513636 1.612181 
1 1 1    0    5   76 o   10.849   0.3562   1.1816   0.0627   1.2703   0.1391   1.1590   0.0703   11.004   0.6320   10.695   0.3285 0.3088961 0.7123058 
1 1 1    0    5   77 o   4.7788   0.7562   0.2916   0.0656   0.2034   0.1272   0.3235   0.0765   4.0325   1.3444   5.5251   0.6926 -1.492600 1.512314 
1 1 1    0    5   78 o   2.9330   0.8023   0.0750   0.0625   0.1129   0.1143   0.0588   0.0746   3.2742   1.2505   2.5919   1.0055 0.6822817 1.604620 
1 1 1    0    5   79 o   4.3781   0.6463   0.2393   0.0513   0.1546   0.0927   0.2768   0.0617   3.6093   1.1454   5.1469   0.5991 -1.537577 1.292628 
1 1 1    0    5   80 o   2.2367   0.6747   0.0128   0.0507   0.0344   0.0870   0.0018   0.0624   2.5016   1.0439   1.9718   0.8551 0.5297896 1.349389 
1 1 1    0    5   81 o   2.1548   0.6741  -0.0124   0.0585  -0.0452   0.0844   0.0179   0.0810   1.9884   0.9156   2.3211   0.9896 -0.3327550 1.348171 
1 1 1    0    5   82 f   2.9781   0.7274   0.0929   0.0484   0.1050   0.0940   0.0885   0.0565   3.1296   1.1476   2.8266   0.8941 0.3029673 1.454817 
1 1 1    0    5   83 o   2.2282   0.6807   0.0073   0.0526   0.0271   0.0909  -0.0027   0.0645   2.4872   1.0538   1.9692   0.8618 0.5180517 1.361354 
1 1 1    0    6    0 o  582.213   2.8618  3390.44   47.121  3390.44   47.121  3390.44   47.121  582.213   4.0472  582.213   4.0472 0.000000 0.000000 
1 1 1    0    6    1 o  710.939   3.4703  5055.37   49.344  5053.26   69.751  5057.48   69.813  710.791   4.9066  711.087   4.9089 -0.2960815 6.940622 
1 1 1    0    6    2 o  981.758   4.7701  9641.85   93.660  9605.49  131.882  9678.86  133.036  979.891   6.7294  983.624   6.7625 -3.733337 9.540288 
1 1 1    0    6    3 f  622.513   3.0502  3875.76   37.975  3866.03   53.542  3885.61   53.871  621.727   4.3059  623.299   4.3214 -1.571716 6.100427 
1 1 1    0    6    4 o  167.551   1.4735  280.087   4.8921  276.047   6.4703  285.479   7.4750  166.144   1.9472  168.958   2.2121 -2.813660 2.947006 
1 1 1    0    6    5 o  334.659   1.7096  1117.56   11.421  1157.63   16.784  1083.02   15.585  340.232   2.4666  329.086   2.3679 11.14618 3.419194 
1 1 1    0    6    6 o  992.031   4.8195  9840.79   95.587  9709.32  133.034  9981.10  137.434  985.188   6.7517  998.874   6.8794 -13.68646 9.639098 
1 1 1    0    6    7 o  1057.61   5.1336 11189.42  108.584 11146.02  152.865 11233.62  154.266  1055.54   7.2411  1059.68   7.2789 -4.137451 10.26721 
1 1 1    0    6    8 o  468.225   2.3234  2191.99   21.753  2216.55   31.152  2168.62   30.388  470.784   3.3085  465.666   3.2629 5.118225 4.646801 
1 1 1    0    6    9 o  673.672   3.2956  4539.08   44.403  4538.94   62.793  4539.21   62.797  673.662   4.6605  673.681   4.6607 -0.1977539E-01 6.591130 
1 1 1    0    6   10 o  887.084   4.3145  7870.04   76.534  7945.61  109.451  7797.74  107.060  891.249   6.1403  882.919   6.0628 8.329102 8.629082 
1 1 1    0    6   11 o  894.415   4.3502  8002.42   77.817  8009.40  110.168  7995.47  109.933  894.804   6.1560  894.026   6.1482 0.7778320 8.700390 
1 1 1    0    6   12 o  260.647   1.3891  677.468   7.2246  652.819   9.8236  706.503   10.662  255.499   1.9224  265.796   2.0057 -10.29742 2.778219 
1 1 1    0    6   13 o  293.596   1.5619  861.528   9.1573  853.115   12.580  871.012   13.356  292.073   2.1535  295.120   2.2628 -3.046783 3.123762 
1 1 1    0    6   14 o  542.990   2.6749  2949.08   29.049  2948.34   41.064  2949.83   41.099  542.922   3.7818  543.058   3.7840 -0.1365967 5.349809 
1 1 1    0    6   15 o  311.802   1.6462  972.266   10.256  973.586   14.836  971.058   14.194  312.004   2.3775  311.600   2.2777 0.4037781 3.292438 
1 1 1    0    6   16 o  475.912   2.6065  2262.53   24.636  2292.54   37.211  2239.12   32.872  478.707   3.8866  473.116   3.4740 5.590973 5.212909 
1 1 1    0    6   17 o  260.447   1.7222  678.625   8.8803  679.724   11.757  677.166   13.550  260.696   2.2550  260.198   2.6038 0.4974976 3.444497 
1 1 1    0    6   18 o  352.087   2.3857  1242.83   16.678  1216.04   24.994  1264.33   22.392  348.651   3.5844  355.522   3.1492 -6.870361 4.771317 
1 1 1    0    6   19 o  194.647   1.4895  378.058   5.7801  368.677   7.8272  389.309   8.5722  191.998   2.0384  197.296   2.1724 -5.297455 2.978985 
1 1 1    0    6   20 o  323.694   1.7464  1047.95   11.306  1048.61   15.972  1047.29   16.006  323.795   2.4663  323.592   2.4732 0.2037048 3.492742 
1 1 1    0    6   21 o  348.856   2.1844  1217.09   15.239  1233.04   21.734  1201.66   21.374  351.104   3.0951  346.608   3.0833 4.495911 4.368780 
1 1 1    0    6   22 o  713.606   4.0311  5095.78   57.529  5074.02   80.896  5118.04   81.829  712.067   5.6804  715.146   5.7211 -3.078918 8.062119 
1 1 1    0    6   23 o  360.862   3.0954  1314.07   20.756  1271.71   36.666  1334.05   25.179  356.520   5.1422  365.204   3.4472 -8.684570 6.190784 
1 1 1    0    6   24 o  318.852   2.1793  1016.00   13.716  1011.70   17.981  1021.99   21.210  318.050   2.8268  319.655   3.3177 -1.605103 4.358680 
1 1 1    0    6   25 o  101.930   1.6742  103.141   3.3985   95.775   4.5572  112.371   5.1013   97.860   2.3284  106.000   2.4063 -8.139961 3.348360 
1 1 1    0    6   26 o  550.844   3.4337  3036.74   37.812  2978.18   53.957  3093.26   53.003  545.619   4.9446  556.068   4.7659 -10.44958 6.867488 
1 1 1    0    6   27 o  618.377   3.7108  3824.73   45.881  3785.36   64.039  3866.25   65.767  615.110   5.2055  621.643   5.2898 -6.533142 7.421554 
1 1 1    0    6   28 o  629.602   3.9093  3967.24   49.137  3982.30   67.561  3950.33   71.596  630.882   5.3545  628.322   5.6974 2.560303 7.818614 
1 1 1    0    6   29 o  513.639   3.0004  2641.58   30.101  2650.00   38.649  2628.61   47.988  514.702   3.7545  512.576   4.6810 2.125122 6.000715 
1 1 1    0    6   30 o  419.606   2.3535  1760.88   19.711  1756.51   27.019  1765.84   28.820  419.053   3.2238  420.158   3.4297 -1.104645 4.706956 
1 1 1    0    6   31 o  247.136   1.5714  610.828   7.7632  611.274   11.155  610.408   10.811  247.223   2.2560  247.049   2.1881 0.1742401 3.142791 
1 1 1    0    6   32 o  139.906   1.2663  196.412   3.2883  197.533   3.9753  193.981   5.8518  140.543   1.4143  139.269   2.1009 1.273956 2.532592 
1 1 1    0    6   33 o  133.076   1.0398  177.459   2.7476  180.234   3.6879  173.998   4.1191  134.248   1.3736  131.903   1.5614 2.344284 2.079571 
1 1 1    0    6   34 o  368.879   2.2820  1362.23   16.739  1351.41   24.998  1371.02   22.538  367.543   3.4007  370.215   3.0439 -2.671295 4.564010 
1 1 1    0    6   35 o  183.863   1.1607  338.528   4.2628  353.109   5.9743  323.405   6.0842  187.902   1.5897  179.824   1.6917 8.078293 2.321450 
1 1 1    0    6   36 o  163.858   1.2644  267.791   4.1357  280.201   6.0821  257.119   5.6403  167.379   1.8169  160.337   1.7589 7.041580 2.528779 
1 1 1    0    6   37 o  278.359   1.7059  774.390   9.4928  747.784   13.200  802.891   13.662  273.411   2.4139  283.306   2.4111 -9.895325 3.411817 
1 1 1    0    6   38 o  383.696   2.0921  1470.43   16.027  1518.05   23.494  1428.99   21.920  389.490   3.0160  377.901   2.9002 11.58838 4.184179 
1 1 1    0    6   39 o  203.883   1.1578  415.322   4.7138  407.862   6.4658  423.786   6.8866  201.932   1.6010  205.833   1.6729 -3.901993 2.315519 
1 1 1    0    6   40 o   62.746   0.9448   39.671   1.1675   41.232   1.5405   37.565   1.7894   64.208   1.1996   61.283   1.4600 2.924297 1.889587 
1 1 1    0    6   41 o   58.605   0.9118   34.214   1.0600   33.317   1.4037   35.403   1.6168   57.716   1.2160   59.494   1.3588 -1.777954 1.823508 
1 1 1    0    6   42 o  144.736   0.8556  209.531   2.4764  209.507   3.4775  209.556   3.5273  144.727   1.2014  144.744   1.2185 -0.1661682E-01 1.711124 
1 1 1    0    6   43 o  104.936   0.7538  110.040   1.5812  107.061   2.1943  113.257   2.2804  103.460   1.0604  106.411   1.0715 -2.951599 1.507544 
1 1 1    0    6   44 o  163.179   0.9518  266.359   3.1049  267.214   4.4578  265.553   4.3270  163.433   1.3638  162.926   1.3279 0.5067444 1.903507 
1 1 1    0    6   45 o  141.234   0.8501  199.550   2.4014  199.559   3.3866  199.540   3.4055  141.238   1.1989  141.231   1.2056 0.7080078E-02 1.700286 
1 1 1    0    6   46 o   20.006   1.7816   4.0238   0.7089   4.5158   1.0037   3.5340   1.0015   21.232   2.3636   18.779   2.6665 2.453588 3.563268 
1 1 1    0    6   47 o   63.463   0.6859   40.288   0.8706   40.063   1.2285   40.514   1.2341   63.285   0.9706   63.640   0.9696 -0.3552322 1.371889 
1 1 1    0    6   48 o  118.282   0.7298  139.966   1.7264  139.920   2.4395  140.012   2.4436  118.262   1.0314  118.301   1.0328 -0.3878021E-01 1.459594 
1 1 1    0    6   49 o   77.785   0.8989   61.480   1.2124   58.679   2.3917   62.449   1.4065   76.560   1.5620   79.010   0.8901 -2.450577 1.797781 
1 1 1    0    6   50 o  100.359   0.6663  100.673   1.3366  103.767   1.9280   97.810   1.8546  101.842   0.9466   98.876   0.9379 2.966087 1.332510 
1 1 1    0    6   51 o   35.537   0.8156   12.526   0.5759   13.617   0.8768   11.698   0.7639   36.885   1.1885   34.190   1.1171 2.695415 1.631106 
1 1 1    0    6   52 o   65.761   0.5611   43.201   0.7375   41.331   1.0209   45.243   1.0664   64.275   0.7942   67.248   0.7929 -2.973015 1.122243 
1 1 1    0    6   53 o   89.231   0.5802   79.642   1.0352   78.509   1.4466   80.831   1.4821   88.581   0.8165   89.881   0.8245 -1.299980 1.160363 
1 1 1    0    6   54 o   72.468   0.5347   52.364   0.7731   55.047   1.1430   50.102   1.0495   74.172   0.7705   70.764   0.7416 3.408173 1.069395 
1 1 1    0    6   55 o   54.686   0.5211   29.940   0.5693   29.571   0.8220   30.280   0.7891   54.361   0.7561   55.011   0.7172 -0.6498337 1.042118 
1 1 1    0    6   56 o   58.774   0.4924   34.648   0.5775   32.692   0.8292   36.491   0.8047   57.157   0.7253   60.390   0.6662 -3.232922 0.9848693 
1 1 1    0    6   57 o   35.019   0.5771   12.088   0.3969   13.241   0.6348   11.348   0.5086   36.367   0.8728   33.672   0.7552 2.694546 1.154184 
1 1 1    0    6   58 o   47.262   0.5327   22.241   0.4821   22.772   0.8128   21.953   0.5989   47.688   0.8522   46.836   0.6394 0.8523140 1.065372 
1 1 1    0    6   59 o   31.066   0.5876   9.7535   0.3479   9.3739   0.5833   9.9631   0.4334   30.584   0.9536   31.547   0.6870 -0.9627533 1.175284 
1 1 1    0    6   60 o   52.870   0.4086   28.081   0.4305   26.086   0.6200   29.939   0.5983   51.048   0.6073   54.693   0.5470 -3.644917 0.8172901 
1 1 1    0    6   61 o   30.723   0.5115   9.4676   0.3139   9.0384   0.4478   9.8823   0.4402   30.036   0.7454   31.410   0.7007 -1.374266 1.023023 
1 1 1    0    6   62 o   14.749   0.9035   2.1428   0.2622   2.4624   0.4190   1.9372   0.3361   15.627   1.3407   13.872   1.2115 1.755780 1.806963 
1 1 1    0    6   63 o   26.054   0.4666   6.8639   0.2375   6.5122   0.3732   7.1033   0.3079   25.481   0.7324   26.627   0.5782 -1.146383 0.9331275 
1 1 1    0    6   64 o   36.712   0.3433   13.458   0.2421   13.654   0.4043   13.348   0.3023   36.911   0.5477   36.513   0.4139 0.3984718 0.6865040 
1 1 1    0    6   65 o   10.144   0.9367   1.0808   0.1799   0.9206   0.2942   1.1763   0.2273   9.4950   1.5494   10.793   1.0531 -1.298257 1.873383 
1 1 1    0    6   66 o   24.652   0.3249   6.0734   0.1448   6.1357   0.2713   6.0485   0.1713   24.728   0.5485   24.577   0.3484 0.1513023 0.6497881 
1 1 1    0    6   67 o   31.819   0.3591   10.040   0.2120   10.487   0.3826   9.8419   0.2548   32.303   0.5922   31.335   0.4065 0.9678898 0.7182756 
1 1 1    0    6   68 o   26.621   0.3561   7.4704   0.1283   6.6466   0.3423   7.6050   0.1383   25.681   0.6664   27.562   0.2509 -1.881126 0.7121148 
1 1 1    0    6   69 o   7.2670   1.1453   0.5454   0.1483   0.6535   0.2863   0.5058   0.1733   7.6513   1.8817   6.8826   1.3063 0.7687149 2.290644 
1 1 1    0    6   70 o   10.478   0.7413   1.1554   0.1373   1.0858   0.2603   1.1822   0.1616   10.174   1.2794   10.782   0.7493 -0.6085300 1.482649 
1 1 1    0    6   71 o   6.5791   1.0451   0.4870   0.1270   0.4449   0.2333   0.5047   0.1514   6.2072   1.7839   6.9509   1.0893 -0.7437487 2.090155 
1 1 1    0    6   72 o   7.4082   0.8883   0.6350   0.1168   0.4956   0.2001   0.7070   0.1438   6.5573   1.5487   8.2592   0.8706 -1.701870 1.776603 
1 1 1    0    6   73 o   3.0475   0.9344   0.0098   0.1046  -0.1099   0.1915   0.0607   0.1249   2.9587   1.3686   3.1362   1.2725 -0.1774917 1.868808 
1 1 1    0    6   74 o   2.7865   0.8699  -0.0111   0.0950  -0.1826   0.1851   0.0502   0.1107   2.6548   1.2662   2.9183   1.1933 -0.2634926 1.739888 
1 1 1    0    6   75 o   6.3264   0.6598   0.4104   0.0800   0.5207   0.1393   0.3561   0.0977   6.8827   1.0118   5.7701   0.8470 1.112544 1.319531 
1 1 1    0    6   76 o   2.9944   0.8848   0.0666   0.0837   0.0260   0.1611   0.0816   0.0980   3.0410   1.3445   2.9478   1.1505 0.9319282E-01 1.769546 
1 1 1    0    6   77 o   5.0616   0.7512   0.3070   0.0645   0.2740   0.1317   0.3174   0.0739   4.6424   1.3425   5.4807   0.6742 -0.8382530 1.502335 
1 1 1    0    6   78 o   3.0164   0.7855   0.0937   0.0664   0.0175   0.1114   0.1358   0.0827   2.6190   1.1392   3.4138   1.0818 -0.7947781 1.571013 
1 1 1    0    6   79 o   4.7234   0.5516   0.2285   0.0465   0.2810   0.0880   0.2081   0.0548   4.9889   0.9159   4.4578   0.6150 0.5310168 1.103231 
1 1 1    0    6   80 o   2.5435   0.7042   0.0546   0.0522   0.0232   0.0886   0.0712   0.0646   2.4379   1.0371   2.6491   0.9529 -0.2112286 1.408390 
1 1 1    0    6   81 o   2.6153   0.7211   0.0589   0.0548   0.0383   0.0833   0.0746   0.0728   2.4968   1.0305   2.7338   1.0088 -0.2369695 1.442115 
1 1 1    0    6   82 o   2.6120   0.7182   0.0504   0.0530   0.0962   0.0873   0.0236   0.0667   3.0209   1.1061   2.2031   0.9163 0.8177633 1.436337 
1 1 1    0    7    0 f  932.270   4.5354  8693.87  119.578  8693.87  119.578  8693.87  119.578  932.270   6.4140  932.270   6.4140 0.000000 0.000000 
1 1 1    0    7    1 o  1556.10   7.5381 24235.33  234.600 24261.15  332.189 24209.63  331.362  1556.92   10.668  1555.27   10.653 1.651978 15.07622 
1 1 1    0    7    2 o  583.308   2.8781  3402.80   33.575  3416.06   47.708  3389.79   47.259  584.433   4.0815  582.183   4.0588 2.250488 5.756109 
1 1 1    0    7    3 o  984.089   4.7851  9686.62   94.169  9756.43  134.320  9619.14  132.059  987.574   6.8005  980.605   6.7335 6.969666 9.570144 
1 1 1    0    7    4 o  728.434   3.5648  5307.15   51.934  5314.50   73.575  5299.84   73.316  728.937   5.0468  727.931   5.0359 1.005737 7.129508 
1 1 1    0    7    5 o  432.504   2.1717  1869.55   18.774  1837.69   26.034  1904.07   27.101  428.668   3.0366  436.341   3.1054 -7.672211 4.343325 
1 1 1    0    7    6 o  578.772   3.3962  3350.49   39.247  3347.70   57.155  3352.99   53.988  578.541   4.9396  579.003   4.6622 -0.4624023 6.792320 
1 1 1    0    7    7 o  1168.17   5.6683 13649.90  132.404 13789.71  189.518 13516.59  185.057  1174.01   8.0714  1162.33   7.9606 11.67700 11.33664 
1 1 1    0    7    8 o  1294.94   6.2793 16778.88  162.624 16749.35  229.546 16808.65  230.427  1293.79   8.8711  1296.08   8.8894 -2.286987 12.55855 
1 1 1    0    7    9 o  331.479   1.7116  1098.60   11.345  1087.57   15.862  1110.16   16.234  329.775   2.4049  333.182   2.4361 -3.406616 3.423236 
1 1 1    0    7   10 o  543.414   2.6856  2952.75   29.182  2983.62   41.773  2923.32   40.784  546.188   3.8240  540.641   3.7718 5.546631 5.371200 
1 1 1    0    7   11 o  127.572   1.1044  161.370   2.7699  170.037   4.3865  155.622   3.5722  130.396   1.6820  124.747   1.4318 5.649155 2.208870 
1 1 1    0    7   12 o  186.281   1.1332  346.897   4.2206  351.559   6.0607  342.508   5.8810  187.496   1.6162  185.066   1.5889 2.429123 2.266454 
1 1 1    0    7   13 o  479.285   2.3845  2294.92   22.833  2242.61   31.442  2353.28   33.212  473.515   3.3200  485.055   3.4235 -11.54013 4.768975 
1 1 1    0    7   14 o  417.038   2.0961  1739.56   17.483  1739.81   24.736  1739.31   24.714  417.069   2.9655  417.008   2.9632 0.6033325E-01 4.192232 
1 1 1    0    7   15 o  494.930   2.4555  2450.33   24.305  2443.68   34.275  2457.06   34.472  494.255   3.4673  495.605   3.4777 -1.350189 4.910912 
1 1 1    0    7   16 o  132.024   1.0195  174.372   2.6909  169.797   3.8170  178.892   3.7942  130.302   1.4647  133.746   1.4184 -3.444275 2.038937 
1 1 1    0    7   17 o  553.674   3.0093  3068.55   33.178  3052.49   49.215  3081.94   44.919  552.331   4.4552  555.018   4.0467 -2.686035 6.018690 
1 1 1    0    7   18 o  212.987   1.3370  453.758   5.6628  452.976   8.4677  454.391   7.6167  212.820   1.9894  213.154   1.7867 -0.3344421 2.673923 
1 1 1    0    7   19 o   52.548   1.5257   27.576   1.6022   26.225   2.2201   29.045   2.3146   51.207   2.1678   53.890   2.1476 -2.682816 3.051429 
1 1 1    0    7   20 o  356.667   2.0421  1272.33   14.564  1309.72   20.685  1235.58   20.508  361.863   2.8582  351.470   2.9174 10.39240 4.084166 
1 1 1    0    7   21 o  503.968   2.9019  2539.80   29.034  2532.50   38.750  2549.14   43.839  503.154   3.8507  504.781   4.3424 -1.627014 5.803841 
1 1 1    0    7   22 o  349.730   2.1556  1223.67   14.814  1225.15   19.242  1221.53   23.212  349.994   2.7490  349.465   3.3211 0.5293579 4.311172 
1 1 1    0    7   23 o  177.645   1.7824  314.536   6.2909  324.673   9.5211  306.682   8.3810  180.176   2.6422  175.114   2.3930 5.061386 3.564761 
1 1 1    0    7   24 o  530.482   3.6659  2805.44   37.623  2776.79   47.406  2854.19   61.842  526.865   4.4988  534.099   5.7893 -7.233826 7.331855 
1 1 1    0    7   25 o  425.610   2.5347  1812.03   21.553  1807.12   31.195  1816.51   29.813  425.056   3.6695  426.164   3.4978 -1.107819 5.069499 
1 1 1    0    7   26 f  480.309   3.2500  2305.00   31.082  2336.58   46.327  2279.15   41.917  483.290   4.7929  477.328   4.3908 5.962219 6.500025 
1 1 1    0    7   27 o  448.340   2.7347  2010.62   24.522  2015.13   34.736  2006.14   34.622  448.841   3.8696  447.839   3.8655 1.001434 5.469498 
1 1 1    0    7   28 o  993.202   5.5818  9877.03  110.876  9907.22  157.353  9847.26  156.257  994.707   7.9095  991.697   7.8783 3.009460 11.16367 
1 1 1    0    7   29 o  133.217   1.4880  178.126   3.7590  179.519   4.6400  175.467   6.4120  133.980   1.7316  132.455   2.4204 1.525375 2.976070 
1 1 1    0    7   30 o  515.219   3.1431  2652.08   32.051  2630.03   42.296  2681.82   49.119  512.725   4.1246  517.712   4.7439 -4.986267 6.286251 
1 1 1    0    7   31 o  433.538   2.5116  1882.15   21.678  1901.36   29.367  1859.13   32.133  435.980   3.3679  431.096   3.7269 4.883850 5.023203 
1 1 1    0    7   32 f  248.619   2.2909  613.580   11.120  597.346   14.169  639.614   17.943  244.377   2.8990  252.861   3.5480 -8.483231 4.581728 
1 1 1    0    7   33 o  239.811   1.5871  575.092   7.5753  574.234   10.219  576.140   11.287  239.614   2.1323  240.008   2.3514 -0.3936768 3.174237 
1 1 1    0    7   34 o  332.865   2.3180  1109.00   15.409  1097.20   22.333  1119.72   21.288  331.170   3.3719  334.560   3.1815 -3.389526 4.635900 
1 1 1    0    7   35 f  197.662   1.3782  390.959   5.4308  393.168   7.3993  388.378   7.9959  198.269   1.8660  197.055   2.0289 1.214233 2.756457 
1 1 1    0    7   36 o   51.147   1.7306   26.177   1.7499   26.230   2.3078   26.106   2.6841   51.208   2.2533   51.085   2.6271 0.1236267 3.461102 
1 1 1    0    7   37 o  222.754   1.3782  496.265   6.1345  497.371   8.8717  495.252   8.4919  222.990   1.9893  222.517   1.9081 0.4733582 2.756473 
1 1 1    0    7   38 o   53.145   1.5418   28.515   1.5894   29.378   2.0320   27.155   2.5508   54.193   1.8748   52.097   2.4481 2.096355 3.083532 
1 1 1    0    7   39 o  281.682   1.5886  793.826   8.9498  798.978   12.692  788.730   12.622  282.591   2.2456  280.773   2.2478 1.818268 3.177297 
1 1 1    0    7   40 o  115.157   1.0657  132.645   2.4501  132.637   3.3664  132.655   3.5727  115.154   1.4617  115.160   1.5512 -0.5844116E-02 2.131365 
1 1 1    0    7   41 o  249.864   1.4615  623.917   7.2847  635.081   10.735  614.388   9.9180  251.928   2.1305  247.799   2.0012 4.129089 2.922996 
1 1 1    0    7   42 o  141.408   1.0445  199.876   2.9402  198.448   3.9632  201.624   4.3848  140.849   1.4069  141.967   1.5443 -1.117844 2.089081 
1 1 1    0    7   43 o   95.183   0.9552   90.655   1.8135   90.288   2.6615   90.973   2.4777   95.002   1.4008   95.364   1.2991 -0.3622513 1.910430 
1 1 1    0    7   44 f  132.426   0.9440  175.445   2.4996  175.585   3.4999  175.300   3.5712  132.480   1.3209  132.372   1.3489 0.1085663 1.887948 
1 1 1    0    7   45 o  143.758   0.9718  206.345   2.7892  199.864   3.8134  213.800   4.0902  141.337   1.3491  146.178   1.3990 -4.841614 1.943516 
1 1 1    0    7   46 o   57.523   0.8237   33.582   0.9057   34.826   1.1371   31.424   1.4977   59.005   0.9636   56.041   1.3362 2.963436 1.647426 
1 1 1    0    7   47 o  317.213   1.7727  1008.32   11.225  1004.28   15.397  1012.89   16.401  316.559   2.4319  317.868   2.5798 -1.309692 3.545344 
1 1 1    0    7   48 o  103.472   0.8012  106.823   1.6533  103.412   2.2405  110.901   2.4498  101.665   1.1019  105.279   1.1635 -3.613976 1.602459 
1 1 1    0    7   49 o   71.367   0.7688   51.122   1.0932   48.647   1.5925   53.328   1.5035   69.726   1.1420   73.008   1.0297 -3.282097 1.537632 
1 1 1    0    7   50 o   68.772   0.7136   47.143   0.9795   50.235   1.4425   44.497   1.3344   70.857   1.0179   66.688   1.0005 4.168785 1.427258 
1 1 1    0    7   51 o  118.256   0.7612  140.027   1.7992  143.264   2.5213  136.668   2.5681  119.651   1.0536  116.860   1.0988 2.790565 1.522318 
1 1 1    0    7   52 o   63.858   0.6190   40.754   0.7855   40.397   1.0505   41.207   1.1828   63.542   0.8266   64.173   0.9216 -0.6304550 1.237991 
1 1 1    0    7   53 o   79.374   0.6463   63.043   1.0256   63.217   1.4712   62.880   1.4305   79.480   0.9255   79.269   0.9023 0.2106018 1.292535 
1 1 1    0    7   54 o   39.731   0.7308   15.853   0.5761   15.380   0.8643   16.230   0.7727   39.194   1.1026   40.268   0.9595 -1.074043 1.461601 
1 1 1    0    7   55 o   30.880   0.8004   9.5138   0.4919   9.8977   0.7387   9.2079   0.6594   31.435   1.1749   30.324   1.0873 1.111650 1.600778 
1 1 1    0    7   56 o   62.886   0.5985   39.889   0.7391   37.886   1.1445   41.323   0.9680   61.515   0.9303   64.258   0.7532 -2.742966 1.196972 
1 1 1    0    7   57 o   26.426   0.8204   7.0246   0.4302   6.7769   0.6440   7.2243   0.5781   25.999   1.2384   26.852   1.0764 -0.8527489 1.640789 
1 1 1    0    7   58 o   86.632   0.5565   74.907   0.9608   77.796   1.4306   72.533   1.2969   88.145   0.8115   85.118   0.7618 3.027199 1.113056 
1 1 1    0    7   59 o   21.542   0.9779   4.9138   0.3921   3.8900   0.6484   5.5041   0.4924   19.656   1.6495   23.428   1.0509 -3.772423 1.955805 
1 1 1    0    7   60 o   23.432   0.7940   5.6225   0.3542   5.1312   0.5863   5.9048   0.4445   22.595   1.2974   24.269   0.9157 -1.674219 1.587982 
1 1 1    0    7   61 o   41.631   0.4879   17.443   0.3987   16.923   0.6219   17.806   0.5195   41.094   0.7567   42.168   0.6160 -1.074120 0.9757260 
1 1 1    0    7   62 o   20.364   0.7820   4.0175   0.2950   4.5802   0.5440   3.7832   0.3511   21.317   1.2761   19.412   0.9044 1.905333 1.564055 
1 1 1    0    7   63 o   6.8428   1.7129   0.4293   0.2902   0.4070   0.4562   0.4444   0.3762   6.8933   2.5277   6.7924   2.3124 0.1008797 3.425817 
1 1 1    0    7   64 f   27.845   0.5249   7.9854   0.2644   7.3113   0.4821   8.2753   0.3161   26.957   0.8941   28.733   0.5501 -1.776440 1.049799 
1 1 1    0    7   65 o   13.910   0.8450   1.9979   0.2193   1.8532   0.3793   2.0705   0.2688   13.490   1.4058   14.331   0.9380 -0.8410025 1.690001 
1 1 1    0    7   66 o   14.891   0.6652   2.2616   0.1863   2.1810   0.3208   2.3026   0.2289   14.661   1.0941   15.121   0.7568 -0.4602699 1.330357 
1 1 1    0    7   67 o   35.260   0.3283   12.463   0.2240   12.509   0.3667   12.437   0.2829   35.297   0.5195   35.224   0.4015 0.7370758E-01 0.6565986 
1 1 1    0    7   68 o   22.092   0.4213   5.0630   0.1621   4.6029   0.3130   5.2317   0.1895   21.348   0.7332   22.836   0.4150 -1.488348 0.8425061 
1 1 1    0    7   69 o   5.9105   1.2608   0.3458   0.1470   0.4809   0.2865   0.2975   0.1713   6.5704   2.0007   5.2507   1.5350 1.319726 2.521697 
1 1 1    0    7   70 o   12.115   0.6403   1.5729   0.1346   1.3642   0.2569   1.6518   0.1580   11.454   1.1213   12.775   0.6185 -1.320893 1.280554 
1 1 1    0    7   71 o   4.2645   1.1305   0.1654   0.1229   0.1665   0.2256   0.1649   0.1465   4.4556   1.7442   4.0734   1.4385 0.3821659 2.260899 
1 1 1    0    7   72 o   12.026   0.4873   1.5380   0.0991   1.3704   0.1980   1.5940   0.1145   11.493   0.8614   12.559   0.4557 -1.066813 0.9745087 
1 1 1    0    7   73 o   5.5080   0.9449   0.3696   0.0983   0.2644   0.1918   0.4071   0.1145   4.7959   1.6505   6.2201   0.9202 -1.424231 1.889720 
1 1 1    0    7   74 o   3.5195   0.9548   0.1166   0.0947   0.0473   0.1665   0.1498   0.1151   3.3262   1.4185   3.7127   1.2784 -0.3864758 1.909531 
1 1 1    0    7   75 o   12.010   0.3274   1.5548   0.0597   1.3488   0.1368   1.6032   0.0663   11.403   0.5998   12.617   0.2628 -1.213507 0.6548645 
1 1 1    0    7   76 o   6.0299   0.6782   0.3859   0.0670   0.4552   0.1418   0.3660   0.0760   6.1608   1.1934   5.8991   0.6446 0.2617135 1.356322 
1 1 1    0    7   77 o   7.1851   0.4933   0.5447   0.0671   0.5564   0.1152   0.5387   0.0825   7.1765   0.8029   7.1938   0.5731 -0.1724577E-01 0.9865003 
1 1 1    0    7   78 o   6.4655   0.4278   0.4457   0.0345   0.4248   0.1015   0.4484   0.0366   6.2659   0.8103   6.6652   0.2748 -0.3992400 0.8556491 
1 1 1    0    7   79 f   2.4420   0.6970   0.0415   0.0526   0.0536   0.0759   0.0303   0.0728   2.5562   1.0088   2.3279   0.9622 0.2282908 1.394079 
1 1 1    0    7   80 o   4.7764   0.5489   0.2659   0.0461   0.1990   0.0785   0.3013   0.0570   4.1570   0.9620   5.3958   0.5286 -1.238771 1.097722 
1 1 1    0    7   81 o   3.9943   0.6140   0.1775   0.0473   0.2021   0.0725   0.1592   0.0625   4.2289   0.8860   3.7597   0.8504 0.4692369 1.228066 
1 1 1    0    7   82 o   2.0588   0.6330   0.0028   0.0481  -0.0208   0.0792   0.0166   0.0606   2.0499   0.9219   2.0676   0.8676 -0.1778984E-01 1.265902 
1 1 1    0    8    0 o  1096.17   5.3257 12020.07  165.102 12020.07  165.102 12020.07  165.102  1096.17   7.5317  1096.17   7.5317 0.000000 0.000000 
1 1 1    0    8    1 o  291.591   1.5655  850.285   9.1295  850.705   12.921  849.866   12.901  291.663   2.2150  291.519   2.2128 0.1438599 3.130926 
1 1 1    0    8    2 o  469.905   2.3539  2205.54   22.097  2153.54   30.407  2263.73   32.168  464.044   3.2764  475.767   3.3806 -11.72284 4.707770 
1 1 1    0    8    3 o  292.418   1.7394  855.366   10.169  865.446   14.232  844.855   14.534  294.178   2.4190  290.657   2.5001 3.521027 3.478806 
1 1 1    0    8    4 o  1686.26   8.1697 28463.38  275.520 28529.40  390.740 28398.09  388.557  1688.20   11.573  1684.32   11.535 3.884033 16.33932 
1 1 1    0    8    5 o  1338.12   6.4919 17916.59  173.731 18008.90  247.193 17826.49  244.219  1341.53   9.2131  1334.72   9.1487 6.804932 12.98387 
1 1 1    0    8    6 o  661.488   3.2531  4376.42   43.038  4370.57   60.785  4382.29   60.945  661.046   4.5976  661.931   4.6036 -0.8855591 6.506221 
1 1 1    0    8    7 o  289.818   1.9035  839.944   11.033  835.079   15.503  844.936   15.703  288.968   2.6825  290.668   2.7013 -1.700256 3.806943 
1 1 1    0    8    8 o  360.785   1.8564  1301.09   13.389  1322.09   19.284  1281.55   18.603  363.593   2.6519  357.976   2.5984 5.617462 3.712742 
1 1 1    0    8    9 o  621.253   3.0597  3859.66   38.010  3896.23   54.345  3824.64   53.184  624.132   4.3536  618.374   4.3003 5.758606 6.119358 
1 1 1    0    8   10 o  340.676   2.0396  1159.12   13.794  1147.83   18.377  1173.70   20.877  338.780   2.7122  342.572   3.0470 -3.792542 4.079241 
1 1 1    0    8   11 o  450.612   2.2598  2030.21   20.360  2005.12   28.400  2056.74   29.205  447.748   3.1714  453.475   3.2202 -5.726196 4.519639 
1 1 1    0    8   12 o  390.213   1.9837  1521.55   15.469  1491.17   21.371  1554.97   22.419  386.127   2.7673  394.299   2.8429 -8.172058 3.967376 
1 1 1    0    8   13 o  584.758   2.8872  3420.84   33.766  3415.10   47.710  3426.60   47.796  584.267   4.0829  585.250   4.0834 -0.9828491 5.774434 
1 1 1    0    8   14 o  497.672   2.5858  2476.59   25.726  2514.40   37.022  2441.29   35.775  501.342   3.6923  494.002   3.6210 7.339508 5.171504 
1 1 1    0    8   15 o   90.422   1.4495   81.812   2.6196   78.441   3.7083   85.170   3.7011   88.561   2.0936   92.282   2.0053 -3.720993 2.899084 
1 1 1    0    8   16 o  238.309   1.6184  567.169   7.5374  571.885   12.037  564.127   9.6676  239.119   2.5169  237.499   2.0353 1.619583 3.236825 
1 1 1    0    8   17 o  504.308   2.8171  2544.88   28.381  2553.99   39.244  2534.89   41.094  505.260   3.8836  503.356   4.0820 1.903961 5.634246 
1 1 1    0    8   18 o   67.884   1.4816   46.262   1.9612   45.294   3.1277   46.889   2.5177   67.296   2.3238   68.472   1.8385 -1.176727 2.963115 
1 1 1    0    8   19 o  234.409   1.9636  549.902   9.1987  525.732   13.023  573.969   12.995  229.265   2.8401  239.554   2.7124 -10.28928 3.927216 
1 1 1    0    8   20 o  292.168   2.2200  853.004   12.740  849.553   16.509  858.084   20.030  291.444   2.8323  292.891   3.4193 -1.447205 4.440030 
1 1 1    0    8   21 o  117.822   1.5401  139.149   3.5019  140.046   4.4151  137.628   5.7502  118.337   1.8655  117.308   2.4509 1.029236 3.080105 
1 1 1    0    8   22 o  498.650   2.7788  2486.56   27.661  2476.75   37.939  2497.70   40.414  497.604   3.8122  499.696   4.0439 -2.091980 5.557525 
1 1 1    0    8   23 o  559.135   3.1790  3126.98   35.546  3103.38   49.818  3151.45   50.733  556.987   4.4721  561.282   4.5194 -4.295654 6.358036 
1 1 1    0    8   24 o  141.707   1.2477  200.900   3.5331  202.859   4.9062  198.791   5.0920  142.425   1.7224  140.989   1.8058 1.435547 2.495492 
1 1 1    0    8   25 o  559.815   3.0456  3136.76   33.973  3157.26   46.185  3112.57   50.151  561.817   4.1103  557.812   4.4953 4.005554 6.091162 
1 1 1    0    8   26 o  478.302   2.7515  2288.14   26.319  2302.90   37.514  2273.83   36.933  479.820   3.9092  476.783   3.8731 3.036804 5.502989 
1 1 1    0    8   27 o  375.047   2.9484  1406.51   22.108  1386.04   30.792  1428.30   31.762  372.232   4.1362  377.862   4.2029 -5.629852 5.896816 
1 1 1    0    8   28 o  586.257   3.3394  3437.94   39.145  3405.81   54.649  3471.79   56.097  583.447   4.6833  589.067   4.7615 -5.619568 6.678729 
1 1 1    0    8   29 f  323.359   2.0706  1044.05   13.249  1033.78   17.469  1057.96   20.330  321.494   2.7168  325.223   3.1255 -3.728851 4.141247 
1 1 1    0    8   30 o  509.887   3.1099  2606.12   31.610  2669.62   43.297  2533.64   46.255  516.563   4.1909  503.211   4.5959 13.35181 6.219842 
1 1 1    0    8   31 o  242.069   1.5615  586.054   7.5571  586.124   10.549  585.981   10.832  242.084   2.1787  242.053   2.2375 0.3039551E-01 3.122962 
1 1 1    0    8   32 o  267.040   1.6189  713.232   8.6406  712.800   12.444  713.634   12.007  266.961   2.3307  267.119   2.2474 -0.1576233 3.237786 
1 1 1    0    8   33 o  491.006   2.6625  2412.04   26.145  2409.55   36.834  2414.57   37.117  490.751   3.7528  491.261   3.7777 -0.5094299 5.324956 
1 1 1    0    8   34 o  409.995   2.3697  1681.73   19.431  1680.38   27.406  1683.10   27.554  409.830   3.3436  410.161   3.3589 -0.3311157 4.739427 
1 1 1    0    8   35 o  304.098   1.7238  925.043   10.483  927.956   14.772  922.087   14.880  304.581   2.4249  303.615   2.4505 0.9657288 3.447511 
1 1 1    0    8   36 o  283.222   1.6179  802.129   9.1599  794.897   12.725  809.905   13.195  281.898   2.2571  284.545   2.3187 -2.646423 3.235848 
1 1 1    0    8   37 o  291.259   1.6440  848.643   9.5765  855.462   13.569  841.877   13.517  292.425   2.3202  290.093   2.3298 2.331635 3.288034 
1 1 1    0    8   38 o  314.711   1.8439  991.055   11.605  990.711   16.322  991.407   16.504  314.657   2.5936  314.765   2.6217 -0.1082764 3.687839 
1 1 1    0    8   39 o  310.659   1.8178  965.077   11.285  949.842   15.600  981.805   16.346  308.092   2.5317  313.227   2.6093 -5.134399 3.635630 
1 1 1    0    8   40 o  231.563   1.4514  536.546   6.7173  535.040   9.6684  537.952   9.3395  231.246   2.0905  231.879   2.0139 -0.6329193 2.902734 
1 1 1    0    8   41 o   89.687   0.9550   80.602   1.7090   83.006   2.3607   77.954   2.4774   91.096   1.2957   88.278   1.4032 2.817802 1.909908 
1 1 1    0    8   42 o  256.121   1.5213  656.511   7.7929  656.718   11.014  656.303   11.028  256.162   2.1498  256.080   2.1532 0.8129883E-01 3.042679 
1 1 1    0    8   43 o  113.001   0.9853  127.865   2.2087  126.788   3.3360  128.705   2.9472  112.574   1.4817  113.427   1.2991 -0.8538818 1.970596 
1 1 1    0    8   44 f   74.102   0.8851   55.132   1.2950   56.234   1.7096   53.650   1.9834   74.976   1.1401   73.228   1.3543 1.747810 1.770292 
1 1 1    0    8   45 o  113.870   0.8713  129.437   1.9783  126.240   2.6819  133.251   2.9299  112.333   1.1937  115.407   1.2694 -3.073906 1.742508 
1 1 1    0    8   46 o   79.626   0.7955   63.578   1.2630   65.745   1.7383   61.156   1.8381   81.068   1.0722   78.184   1.1755 2.883575 1.591017 
1 1 1    0    8   47 o   49.933   0.8977   24.903   0.8848   24.671   1.1590   25.229   1.3700   49.656   1.1670   50.209   1.3643 -0.5531960 1.795319 
1 1 1    0    8   48 o   74.326   0.7464   55.202   1.1046   54.562   1.4896   55.985   1.6464   73.849   1.0085   74.803   1.1005 -0.9535599 1.492745 
1 1 1    0    8   49 o   37.937   0.9094   14.516   0.6811   15.198   0.9065   13.632   1.0320   38.971   1.1630   36.903   1.3982 2.068237 1.818727 
1 1 1    0    8   50 o   90.992   0.7424   82.988   1.3484   79.983   1.9455   85.765   1.8706   89.402   1.0881   92.582   1.0102 -3.179459 1.484753 
1 1 1    0    8   51 o   46.188   0.7639   21.259   0.7035   22.461   1.0458   20.266   0.9507   47.374   1.1038   45.001   1.0563 2.373199 1.527790 
1 1 1    0    8   52 o   29.662   0.9707   8.7718   0.5734   9.2195   0.8589   8.4119   0.7701   30.340   1.4155   28.983   1.3286 1.356737 1.941340 
1 1 1    0    8   53 o   45.154   0.8153   20.737   0.7232   18.235   1.0886   22.713   0.9677   42.671   1.2756   47.636   1.0157 -4.964790 1.630567 
1 1 1    0    8   54 o   22.275   1.0982   4.9107   0.4860   5.5846   0.7401   4.3999   0.6444   23.601   1.5681   20.949   1.5380 2.651316 2.196403 
1 1 1    0    8   55 o   21.685   1.0570   4.6571   0.4552   5.2190   0.6960   4.2370   0.6017   22.813   1.5254   20.557   1.4635 2.255718 2.113939 
1 1 1    0    8   56 o   34.741   0.6826   12.050   0.4694   12.339   0.7208   11.837   0.6186   35.099   1.0269   34.384   0.8995 0.7145042 1.365119 
1 1 1    0    8   57 o   46.355   0.5767   21.292   0.5288   22.948   0.8224   20.124   0.6903   47.874   0.8589   44.837   0.7698 3.036812 1.153438 
1 1 1    0    8   58 o   61.360   0.5701   37.425   0.6748   38.741   1.1216   36.679   0.8447   62.189   0.9018   60.532   0.6978 1.656990 1.140227 
1 1 1    0    8   59 o   29.921   0.6335   8.8898   0.3740   9.4576   0.5860   8.4994   0.4858   30.715   0.9539   29.126   0.8340 1.588947 1.267037 
1 1 1    0    8   60 o   53.641   0.5053   28.893   0.5274   28.499   0.8477   29.142   0.6737   53.332   0.7947   53.951   0.6243 -0.6186523 1.010635 
1 1 1    0    8   61 o   17.464   0.9559   3.0792   0.3328   3.1701   0.4571   2.9767   0.4855   17.744   1.2881   17.183   1.4127 0.5614700 1.911791 
1 1 1    0    8   62 o   63.185   0.4698   39.882   0.5888   41.018   0.8974   39.023   0.7803   63.965   0.7015   62.406   0.6252 1.558983 0.9396557 
1 1 1    0    8   63 o   7.3652   1.6289   0.5652   0.2685   0.4480   0.4186   0.6471   0.3499   6.9259   2.4329   7.8044   2.1665 -0.8785386 3.257729 
1 1 1    0    8   64 o   16.098   0.7527   2.6014   0.2232   2.6516   0.4054   2.5796   0.2674   16.181   1.2526   16.016   0.8348 0.1649704 1.505311 
1 1 1    0    8   65 o   6.3349   1.4918   0.3973   0.2150   0.4150   0.3603   0.3874   0.2679   6.5336   2.2606   6.1361   1.9473 0.3974915 2.983636 
1 1 1    0    8   66 o   11.868   0.8100   1.4089   0.1780   1.4967   0.3232   1.3707   0.2132   12.093   1.3364   11.644   0.9157 0.4494143 1.620008 
1 1 1    0    8   67 o   14.582   0.5980   2.0633   0.1633   2.3985   0.2959   1.9165   0.1959   15.375   0.9624   13.789   0.7102 1.586285 1.196074 
1 1 1    0    8   68 o   17.829   0.4802   3.4408   0.1417   2.7853   0.2849   3.6563   0.1634   16.570   0.8597   19.087   0.4279 -2.517313 0.9603010 
1 1 1    0    8   69 o   19.366   0.3792   3.9031   0.1254   3.5358   0.2491   4.0278   0.1452   18.697   0.6662   20.035   0.3623 -1.338661 0.7583532 
1 1 1    0    8   70 o   3.4284   1.0541   0.0043   0.1257  -0.0124   0.2288   0.0116   0.1505   3.7061   1.6225   3.1506   1.3462 0.5555539 2.108242 
1 1 1    0    8   71 o   14.822   0.3733   2.3243   0.0891   2.0514   0.1906   2.4005   0.1007   14.186   0.6717   15.458   0.3259 -1.272573 0.7465757 
1 1 1    0    8   72 o   7.6871   0.7689   0.6666   0.1017   0.5569   0.1835   0.7152   0.1221   7.0362   1.3523   8.3380   0.7323 -1.301789 1.537814 
1 1 1    0    8   73 o   4.4083   0.8806   0.2391   0.0943   0.0237   0.1660   0.3416   0.1145   3.2485   1.4016   5.5680   1.0664 -2.319558 1.761141 
1 1 1    0    8   74 o   2.5675   0.8169  -0.0278   0.0839  -0.0239   0.1433  -0.0298   0.1035   2.7873   1.2473   2.3477   1.0551 0.4395783 1.633737 
1 1 1    0    8   75 f   7.7217   0.4577   0.7120   0.0550   0.4740   0.1116   0.7885   0.0633   6.6268   0.8422   8.8166   0.3588 -2.189868 0.9154598 
1 1 1    0    8   76 o   10.151   0.3858   1.0788   0.0751   1.0300   0.1236   1.1073   0.0945   9.9116   0.6234   10.390   0.4548 -0.4779882 0.7716302 
1 1 1    0    8   77 o   4.5804   0.7409   0.2679   0.0686   0.1489   0.1137   0.3361   0.0861   3.5659   1.2664   5.5948   0.7694 -2.028875 1.481816 
1 1 1    0    8   78 o   7.0641   0.4167   0.5307   0.0550   0.4895   0.0943   0.5520   0.0677   6.7952   0.6937   7.3331   0.4618 -0.5378923 0.8333029 
1 1 1    0    8   79 o   4.5926   0.6064   0.2266   0.0521   0.2761   0.0870   0.1989   0.0651   4.9455   0.9137   4.2396   0.7974 0.7059240 1.212750 
1 1 1    0    8   80 o   3.2258   0.7188   0.1159   0.0514   0.1431   0.0799   0.0967   0.0671   3.4985   1.0549   2.9531   0.9768 0.5454590 1.437695 
1 1 1    0    8   81 o   2.0045   0.6301  -0.0239   0.0533  -0.0855   0.0808   0.0236   0.0710   1.7565   0.8375   2.2525   0.9416 -0.4959866 1.260162 
1 1 1    0    8   82 o   2.8247   0.5936   0.0871   0.0453  -0.0294   0.0758   0.1517   0.0564   1.9559   0.8888   3.6934   0.7870 -1.737504 1.187127 
1 1 1    0    9    0 o  595.025   2.9444  3541.33   49.548  3541.33   49.548  3541.33   49.548  595.025   4.1640  595.025   4.1640 0.000000 0.000000 
1 1 1    0    9    1 o  535.639   2.6680  2869.21   28.579  2850.58   40.137  2888.37   40.703  533.876   3.7591  537.402   3.7870 -3.526306 5.335916 
1 1 1    0    9    2 f  344.092   2.2913  1182.34   15.705  1203.24   23.367  1165.11   21.211  346.861   3.3683  341.323   3.1071 5.537903 4.582555 
1 1 1    0    9    3 o  491.890   2.4642  2419.81   24.243  2422.36   34.344  2417.28   34.225  492.147   3.4892  491.632   3.4807 0.5154724 4.928491 
1 1 1    0    9    4 o  312.900   1.9583  978.856   12.233  974.657   16.781  983.618   17.869  312.184   2.6877  313.615   2.8489 -1.430420 3.916591 
1 1 1    0    9    5 o  424.171   2.2015  1799.59   18.674  1766.77   26.433  1832.30   26.385  420.308   3.1444  428.034   3.0821 -7.725647 4.403070 
1 1 1    0    9    6 o  915.580   4.4652  8386.55   81.766  8388.42  115.656  8384.67  115.613  915.683   6.3153  915.478   6.3143 0.2047119 8.930469 
1 1 1    0    9    7 o  352.303   1.8310  1240.08   12.891  1212.98   17.809  1269.90   18.685  348.265   2.5568  356.342   2.6218 -8.076996 3.662057 
1 1 1    0    9    8 o  694.737   3.4146  4828.12   47.444  4812.62   66.871  4843.84   67.323  693.615   4.8205  695.860   4.8374 -2.244934 6.829165 
1 1 1    0    9    9 o  162.474   1.6625  263.981   5.4019  260.741   7.6026  267.285   7.6768  161.467   2.3542  163.481   2.3479 -2.013947 3.324919 
1 1 1    0    9   10 o  482.529   2.5223  2328.93   24.342  2334.59   34.505  2323.32   34.344  483.112   3.5711  481.945   3.5631 1.166901 5.044656 
1 1 1    0    9   11 o  641.990   3.4614  4123.39   44.439  4091.18   62.294  4156.77   63.412  639.439   4.8710  644.540   4.9192 -5.101624 6.922774 
1 1 1    0    9   12 o  325.409   1.8637  1056.42   12.103  1020.77   16.480  1098.16   17.832  319.466   2.5793  331.352   2.6908 -11.88574 3.727336 
1 1 1    0    9   13 o  289.327   1.6956  835.630   9.7958  810.544   13.406  864.369   14.349  284.677   2.3545  293.976   2.4405 -9.298462 3.391163 
1 1 1    0    9   14 o  494.816   2.6986  2449.34   26.705  2461.59   38.007  2437.41   37.530  496.036   3.8310  493.595   3.8017 2.440521 5.397232 
1 1 1    0    9   15 o  186.835   1.2842  349.109   4.7985  345.948   6.7817  352.279   6.7904  185.988   1.8232  187.682   1.8090 -1.694107 2.568362 
1 1 1    0    9   16 o  360.736   2.1255  1301.49   15.332  1308.66   21.927  1294.64   21.446  361.706   3.0311  359.765   2.9805 1.940887 4.251007 
1 1 1    0    9   17 o  185.858   1.6877  345.627   6.2420  344.056   9.2936  346.918   8.4252  185.471   2.5054  186.244   2.2619 -0.7729340 3.375356 
1 1 1    0    9   18 o  474.730   2.5894  2254.45   24.586  2252.60   34.774  2256.30   34.765  474.535   3.6640  474.925   3.6600 -0.3899841 5.178873 
1 1 1    0    9   19 o  423.957   2.4825  1796.85   20.897  1789.26   27.894  1806.56   31.549  422.944   3.2976  424.970   3.7119 -2.025970 4.965069 
1 1 1    0    9   20 f  361.493   2.3551  1306.49   16.985  1315.00   24.953  1299.15   23.185  362.586   3.4409  360.400   3.2166 2.186188 4.710281 
1 1 1    0    9   21 o  320.261   1.8341  1026.95   11.715  1042.31   16.044  1009.42   17.144  322.830   2.4849  317.693   2.6982 5.137146 3.668146 
1 1 1    0    9   22 o  531.951   2.6951  2830.27   28.643  2827.57   39.601  2833.23   41.480  531.688   3.7241  532.214   3.8970 -0.5257568 5.390261 
1 1 1    0    9   23 o  755.885   3.9568  5715.57   59.737  5734.10   86.834  5698.92   82.309  757.038   5.7351  754.731   5.4529 2.306824 7.913630 
1 1 1    0    9   24 o  498.425   2.7215  2487.77   27.060  2528.93   37.144  2441.21   39.502  502.829   3.6935  494.021   3.9980 8.807648 5.442929 
1 1 1    0    9   25 o  638.077   3.3580  4073.47   42.809  4082.82   59.231  4063.24   61.941  638.849   4.6358  637.304   4.8596 1.545288 6.716092 
1 1 1    0    9   26 o  339.752   1.9643  1154.55   13.341  1152.45   19.166  1156.53   18.581  339.452   2.8230  340.053   2.7321 -0.6014709 3.928622 
1 1 1    0    9   27 o  246.167   1.7556  605.645   8.6387  617.851   12.473  594.392   11.976  248.549   2.5092  243.785   2.4563 4.763611 3.511280 
1 1 1    0    9   28 o  368.082   2.2479  1354.72   16.513  1362.08   24.183  1348.30   22.603  369.014   3.2767  367.149   3.0782 1.865417 4.495767 
1 1 1    0    9   29 o  147.594   1.6506  217.625   4.8169  219.488   7.4059  216.259   6.3415  148.139   2.4996  147.048   2.1563 1.090637 3.301165 
1 1 1    0    9   30 o  374.208   2.3390  1403.21   17.433  1430.12   23.728  1371.67   25.696  378.118   3.1376  370.299   3.4697 7.819122 4.677965 
1 1 1    0    9   31 o  173.218   1.4693  300.683   5.0390  304.462   6.6918  295.734   7.6580  174.479   1.9176  171.957   2.2267 2.522202 2.938648 
1 1 1    0    9   32 o  245.432   1.7525  601.116   8.3905  596.340   10.719  608.671   13.482  244.181   2.1949  246.682   2.7327 -2.500900 3.505076 
1 1 1    0    9   33 o  162.076   1.2438  262.418   4.0271  268.547   5.8652  256.951   5.5391  163.864   1.7897  160.288   1.7279 3.576401 2.487643 
1 1 1    0    9   34 o  212.792   1.5042  454.258   6.3783  472.739   8.7679  433.486   9.2958  217.405   2.0165  208.179   2.2326 9.225891 3.008463 
1 1 1    0    9   35 o  504.739   2.8772  2549.80   29.045  2560.57   41.194  2539.15   40.958  505.798   4.0722  503.679   4.0659 2.119110 5.754492 
1 1 1    0    9   36 o  290.796   1.9859  845.168   11.541  868.563   16.716  823.857   15.954  294.636   2.8368  286.956   2.7799 7.679871 3.971817 
1 1 1    0    9   37 o  334.060   1.9540  1116.49   13.051  1108.66   18.208  1124.76   18.718  332.858   2.7350  335.261   2.7915 -2.403168 3.908081 
1 1 1    0    9   38 o   79.402   1.4105   62.971   2.2259   63.960   3.3515   62.190   2.9775   79.958   2.0958   78.847   1.8882 1.111198 2.820908 
1 1 1    0    9   39 o   97.502   1.0982   95.358   2.0845   96.270   2.6655   93.921   3.3448   98.107   1.3585   96.897   1.7260 1.210480 2.196446 
1 1 1    0    9   40 o  309.096   1.8037  955.815   11.144  942.801   15.471  969.851   16.067  306.914   2.5204  311.279   2.5808 -4.364929 3.607368 
1 1 1    0    9   41 o  254.607   1.5224  647.503   7.7367  630.280   10.559  667.469   11.369  250.963   2.1037  258.252   2.2011 -7.288910 3.044709 
1 1 1    0    9   42 o   47.273   1.2200   22.713   1.1331   24.866   1.5159   19.988   1.7058   49.854   1.5203   44.692   1.9084 5.162075 2.439924 
1 1 1    0    9   43 o  112.959   0.9122  127.619   2.0592  126.942   2.8506  128.357   2.9777  112.647   1.2653  113.271   1.3144 -0.6241074 1.824461 
1 1 1    0    9   44 f  100.813   0.9005  101.686   1.8149  101.911   2.5320  101.448   2.6028  100.929   1.2544  100.698   1.2924 0.2310410 1.801018 
1 1 1    0    9   45 o   79.733   0.8588   63.643   1.3656   64.133   1.8651   63.076   2.0048   80.066   1.1647   79.400   1.2625 0.6659775 1.717680 
1 1 1    0    9   46 o  178.143   1.1025  317.609   3.9275  316.323   5.5040  318.943   5.6061  177.777   1.5480  178.510   1.5703 -0.7325439 2.205000 
1 1 1    0    9   47 o   99.342   0.7858   98.759   1.5600   99.213   2.1657   98.269   2.2490   99.581   1.0874   99.104   1.1346 0.4769745 1.571579 
1 1 1    0    9   48 o  121.056   0.8141  146.631   1.9709  143.723   2.7779  149.578   2.7967  119.847   1.1589  122.265   1.1437 -2.417786 1.628251 
1 1 1    0    9   49 o   33.946   0.9308   11.533   0.6204   11.525   0.8041   11.544   0.9751   33.936   1.1848   33.957   1.4358 -0.2096176E-01 1.861528 
1 1 1    0    9   50 f  123.005   0.7756  151.416   1.9078  151.566   2.6782  151.262   2.7184  123.067   1.0881  122.942   1.1056 0.1250229 1.551214 
1 1 1    0    9   51 o   81.642   0.6853   66.442   1.1033   65.212   1.4382   68.202   1.7200   80.731   0.8908   82.553   1.0417 -1.821465 1.370645 
1 1 1    0    9   52 o   80.877   0.6177   65.425   0.9986   66.200   1.4403   64.708   1.3857   81.337   0.8854   80.417   0.8616 0.9202118 1.235427 
1 1 1    0    9   53 o   47.445   0.6393   22.403   0.6026   23.569   0.9153   21.511   0.8005   48.527   0.9431   46.363   0.8633 2.163998 1.278569 
1 1 1    0    9   54 o   81.908   0.6176   67.168   1.0111   66.446   1.4492   67.852   1.4114   81.478   0.8893   82.338   0.8571 -0.8605499 1.235110 
1 1 1    0    9   55 f   29.834   0.8176   8.8300   0.4800   9.3827   0.7589   8.4616   0.6196   30.601   1.2401   29.067   1.0658 1.533190 1.635169 
1 1 1    0    9   56 o   50.874   0.5647   25.884   0.5703   26.104   0.8622   25.713   0.7603   51.062   0.8443   50.685   0.7500 0.3769455 1.129313 
1 1 1    0    9   57 o   18.779   1.0523   3.5041   0.3932   3.9802   0.5916   3.1275   0.5261   19.910   1.4857   17.649   1.4906 2.261200 2.104536 
1 1 1    0    9   58 o   56.943   0.5089   32.450   0.5763   32.606   0.8627   32.324   0.7744   57.064   0.7559   56.823   0.6814 0.2406197 1.017706 
1 1 1    0    9   59 o   23.906   0.7258   5.7668   0.3418   5.5218   0.5251   5.9469   0.4503   23.456   1.1193   24.356   0.9244 -0.9000454 1.451637 
1 1 1    0    9   60 o   6.3392   1.7890   0.2185   0.3331   0.1982   0.5506   0.2303   0.4183   6.6061   2.6754   6.0723   2.3757 0.5338135 3.577948 
1 1 1    0    9   61 o   31.839   0.5084   10.210   0.3196   9.8417   0.4881   10.486   0.4229   31.328   0.7790   32.350   0.6536 -1.022015 1.016875 
1 1 1    0    9   62 o   26.902   0.5167   7.1921   0.2690   7.5168   0.4444   7.0044   0.3379   27.367   0.8120   26.436   0.6391 0.9308910 1.033335 
1 1 1    0    9   63 o   14.746   0.7742   2.1654   0.2244   2.3382   0.3572   2.0528   0.2883   15.216   1.1738   14.276   1.0099 0.9407110 1.548466 
1 1 1    0    9   64 o   32.408   0.3646   10.554   0.2314   10.389   0.3650   10.665   0.2992   32.188   0.5670   32.627   0.4586 -0.4393768 0.7292140 
1 1 1    0    9   65 o   17.800   0.5179   3.1673   0.1780   3.2631   0.2948   3.1123   0.2233   17.998   0.8189   17.603   0.6342 0.3949699 1.035738 
1 1 1    0    9   66 o   12.986   0.7040   1.6889   0.1634   1.7560   0.3135   1.6639   0.1915   13.122   1.1947   12.850   0.7451 0.2719994 1.408000 
1 1 1    0    9   67 o   5.1899   1.2731   0.2429   0.1544   0.3425   0.2691   0.1940   0.1886   5.7961   1.9557   4.5838   1.6305 1.212311 2.546238 
1 1 1    0    9   68 o   14.621   0.5373   2.3037   0.1279   1.9194   0.2651   2.4203   0.1461   13.721   0.9661   15.521   0.4705 -1.800330 1.074596 
1 1 1    0    9   69 o   11.807   0.6064   1.5370   0.1164   1.2234   0.2379   1.6357   0.1335   10.875   1.0938   12.739   0.5239 -1.863845 1.212795 
1 1 1    0    9   70 o   14.255   0.3929   1.9329   0.0870   2.2534   0.2092   1.8659   0.0956   14.880   0.7031   13.630   0.3508 1.249883 0.7857173 
1 1 1    0    9   71 f   11.503   0.4919   1.4132   0.1005   1.2146   0.1847   1.4968   0.1198   10.841   0.8517   12.166   0.4923 -1.325702 0.9837394 
1 1 1    0    9   72 o   14.330   0.3683   2.1147   0.1040   1.8441   0.1542   2.3405   0.1408   13.455   0.5729   15.206   0.4630 -1.751340 0.7365541 
1 1 1    0    9   73 o   8.9590   0.4447   0.9074   0.0513   0.7157   0.1392   0.9375   0.0552   8.2621   0.8424   9.6558   0.2856 -1.393685 0.8894529 
1 1 1    0    9   74 o   13.045   0.2422   1.6358   0.0593   1.4921   0.0711   1.9644   0.1075   12.168   0.2924   13.922   0.3863 -1.753687 0.4844349 
1 1 1    0    9   75 o   3.6750   0.9125   0.1635   0.0848   0.0960   0.1504   0.1949   0.1026   3.3377   1.3813   4.0124   1.1927 -0.6746628 1.825015 
1 1 1    0    9   76 o   9.7656   0.3756   0.9857   0.0670   0.9907   0.1226   0.9836   0.0800   9.7148   0.6313   9.8164   0.4074 -0.1016779 0.7512774 
1 1 1    0    9   77 o   2.8742   0.8131   0.0702   0.0690   0.0685   0.1153   0.0711   0.0860   2.9632   1.2159   2.7853   1.0800 0.1778946 1.626232 
1 1 1    0    9   78 f   4.7536   0.6679   0.2862   0.0589   0.1609   0.0977   0.3577   0.0738   3.6698   1.1767   5.8373   0.6322 -2.167436 1.335826 
1 1 1    0    9   79 o   3.3879   0.7358   0.1299   0.0531   0.1480   0.0880   0.1195   0.0666   3.5434   1.1147   3.2324   0.9606 0.3110092 1.471544 
1 1 1    0    9   80 o   2.9538   0.7059   0.0905   0.0538   0.0305   0.0785   0.1439   0.0740   2.3887   0.9937   3.5190   1.0028 -1.130291 1.411798 
1 1 1    0    9   81 o   1.8557   0.6101  -0.0562   0.0556  -0.1188   0.0909  -0.0189   0.0703   1.7706   0.8547   1.9408   0.8709 -0.1701669 1.220209 
1 1 1    0    9   82 o   2.2895   0.6690   0.0242   0.0479   0.0532   0.0809   0.0085   0.0594   2.5954   1.0360   1.9836   0.8468 0.6117586 1.338061 
1 1 1    0   10    0 o  330.884   2.0073  1095.14   18.783  1095.14   18.783  1095.14   18.783  330.884   2.8388  330.884   2.8388 0.000000 0.000000 
1 1 1    0   10    1 o  673.311   3.3182  4532.10   44.660  4459.58   61.962  4610.51   64.427  667.711   4.6399  678.911   4.7449 -11.20056 6.636443 
1 1 1    0   10    2 o  414.151   2.1199  1714.61   17.552  1688.36   24.421  1742.66   25.244  410.874   2.9718  417.428   3.0238 -6.553955 4.239715 
1 1 1    0   10    3 o  763.570   3.7460  5832.05   57.202  5792.66   80.256  5872.71   81.551  760.952   5.2734  766.189   5.3219 -5.237305 7.492075 
1 1 1    0   10    4 f  240.240   1.7217  576.796   8.2680  589.355   11.927  565.179   11.471  242.756   2.4567  237.725   2.4127 5.030884 3.443314 
1 1 1    0   10    5 o  445.774   2.2598  1986.41   20.138  1954.61   27.975  2020.61   29.012  442.074   3.1641  449.474   3.2273 -7.399719 4.519620 
1 1 1    0   10    6 o  253.651   1.6215  643.730   8.2174  650.274   11.402  636.655   11.854  254.993   2.2357  252.308   2.3491 2.685593 3.242907 
1 1 1    0   10    7 o  394.355   2.2154  1554.19   17.461  1587.83   25.266  1523.44   24.157  398.435   3.1706  390.275   3.0949 8.159485 4.430739 
1 1 1    0   10    8 o  150.232   1.5224  226.212   4.5559  219.726   6.6975  231.799   6.2155  148.223   2.2593  152.242   2.0413 -4.019257 3.044868 
1 1 1    0   10    9 o  480.350   2.8677  2307.20   27.474  2323.44   40.449  2293.28   37.433  481.911   4.1967  478.788   3.9091 3.123230 5.735328 
1 1 1    0   10   10 o  359.429   2.1471  1292.24   15.435  1288.50   21.873  1295.96   21.783  358.910   3.0472  359.948   3.0258 -1.037659 4.294278 
1 1 1    0   10   11 o  418.195   2.4450  1749.34   20.447  1758.28   29.176  1740.71   28.664  419.244   3.4796  417.146   3.4357 2.097961 4.889953 
1 1 1    0   10   12 o  513.231   2.9487  2634.77   30.259  2661.84   43.382  2609.14   42.227  515.795   4.2054  510.668   4.1345 5.127106 5.897368 
1 1 1    0   10   13 o  290.541   1.7964  844.110   10.437  830.765   14.628  857.948   14.896  288.203   2.5378  292.880   2.5431 -4.676971 3.592710 
1 1 1    0   10   14 o  297.263   1.8835  883.945   11.195  905.888   15.842  862.050   15.824  300.950   2.6319  293.576   2.6950 7.373657 3.766989 
1 1 1    0   10   15 o  144.235   1.3010  207.220   3.6742  212.097   5.8565  204.054   4.7182  145.627   2.0108  142.842   1.6515 2.785294 2.602095 
1 1 1    0   10   16 o  243.898   1.3824  594.921   6.7435  595.803   9.5367  594.039   9.5368  244.078   1.9536  243.717   1.9565 0.3616180 2.764897 
1 1 1    0   10   17 o  147.983   1.2532  219.134   3.7029  216.663   5.3776  221.362   5.1062  147.189   1.8268  148.777   1.7160 -1.588318 2.506385 
1 1 1    0   10   18 o  575.504   2.9754  3313.00   34.244  3292.95   48.019  3333.74   48.847  573.734   4.1848  577.274   4.2308 -3.539978 5.950825 
1 1 1    0   10   19 o  643.668   3.3065  4144.52   42.563  4172.36   60.602  4117.41   59.792  645.800   4.6920  641.536   4.6601 4.264404 6.612939 
1 1 1    0   10   20 o  507.790   2.8480  2579.99   28.911  2550.60   41.365  2608.05   40.423  504.960   4.0959  510.620   3.9582 -5.660339 5.695935 
1 1 1    0   10   21 o   81.285   1.5100   66.061   2.4470   65.873   3.3281   66.282   3.6104   81.159   2.0504   81.410   2.2174 -0.2508392 3.020072 
1 1 1    0   10   22 o  338.530   1.8340  1146.15   12.417  1148.73   17.558  1143.57   17.563  338.910   2.5904  338.150   2.5969 0.7609253 3.667942 
1 1 1    0   10   23 o  917.718   4.6923  8423.97   85.700  8469.98  127.856  8386.43  115.483  919.961   6.9490  915.476   6.3072 4.484802 9.384572 
1 1 1    0   10   24 o  151.032   1.3111  228.023   3.9542  226.437   5.4343  229.807   5.7644  150.474   1.8057  151.589   1.9013 -1.114990 2.622169 
1 1 1    0   10   25 o  459.721   2.2992  2113.79   21.139  2105.48   29.743  2122.29   30.049  458.808   3.2414  460.635   3.2617 -1.827271 4.598383 
1 1 1    0   10   26 o  294.520   1.5603  867.341   9.1896  876.837   13.136  858.239   12.860  296.098   2.2183  292.942   2.1950 3.156586 3.120674 
1 1 1    0   10   27 o  407.690   2.2553  1664.06   18.334  1683.24   25.052  1641.94   26.903  410.226   3.0534  405.154   3.3200 5.072449 4.510630 
1 1 1    0   10   28 o   45.241   1.8257   20.496   1.6459   18.321   2.3097   22.741   2.3459   42.799   2.6984   47.683   2.4598 -4.884815 3.651303 
1 1 1    0   10   29 f  468.472   2.5032  2196.01   23.437  2212.50   32.610  2178.39   33.706  470.296   3.4670  466.649   3.6115 3.646790 5.006339 
1 1 1    0   10   30 o   43.434   2.9355   18.949   2.5379   19.856   3.4779   17.918   3.7117   44.550   3.9034   42.317   4.3855 2.232265 5.871064 
1 1 1    0   10   31 f   84.945   2.1150   71.964   3.5860   75.460   5.2781   68.967   4.8873   86.855   3.0385   83.035   2.9429 3.820122 4.230009 
1 1 1    0   10   32 o  235.990   1.9965  556.903   9.3702  555.458   12.593  558.696   14.025  235.650   2.6720  236.329   2.9674 -0.6784210 3.993076 
1 1 1    0   10   33 o   25.097   4.4105   6.5611   2.2068   6.8292   3.1224   6.2936   3.1192   25.598   6.1637   24.597   6.3102 1.000698 8.821003 
1 1 1    0   10   34 o  182.580   1.3641  333.268   4.9624  331.718   6.7244  335.121   7.3533  182.116   1.8462  183.044   2.0086 -0.9286346 2.728186 
1 1 1    0   10   35 o  138.242   1.4236  192.371   3.7298  195.031   4.6085  187.322   6.3500  139.642   1.6501  136.843   2.3202 2.798798 2.847128 
1 1 1    0   10   36 o  242.552   1.4821  588.932   7.1764  595.792   9.8870  581.293   10.433  244.048   2.0256  241.055   2.1640 2.993256 2.964131 
1 1 1    0   10   37 o  286.240   1.7153  819.816   9.8185  821.044   13.781  818.550   13.992  286.458   2.4054  286.020   2.4460 0.4380798 3.430602 
1 1 1    0   10   38 o  111.065   1.0654  123.573   2.3604  126.326   3.2440  120.476   3.4409  112.382   1.4433  109.747   1.5676 2.634987 2.130877 
1 1 1    0   10   39 f   52.259   1.3714   27.591   1.4132   29.216   1.8828   25.494   2.1387   54.041   1.7420   50.477   2.1185 3.564518 2.742778 
1 1 1    0   10   40 o  207.596   1.3058  430.360   5.4081  420.181   7.3549  442.342   7.9797  204.932   1.7945  210.260   1.8976 -5.328476 2.611678 
1 1 1    0   10   41 f  314.910   1.8315  992.601   11.533  1006.18   16.508  979.650   16.119  317.012   2.6037  312.808   2.5765 4.204010 3.663064 
1 1 1    0   10   42 o  107.857   0.9045  116.204   1.9465  114.039   2.6521  118.732   2.8658  106.771   1.2420  108.943   1.3153 -2.172554 1.808959 
1 1 1    0   10   43 o  140.528   1.1349  197.702   3.1475  197.089   4.8594  198.146   4.1313  140.332   1.7314  140.724   1.4679 -0.3917542 2.269888 
1 1 1    0   10   44 f  230.544   1.3078  531.873   6.0283  525.368   8.4009  538.778   8.6553  229.094   1.8335  231.995   1.8654 -2.901291 2.615621 
1 1 1    0   10   45 o   69.227   0.9362   48.516   1.2197   49.673   1.5002   46.263   2.0945   70.465   1.0645   67.990   1.5403 2.475868 1.872376 
1 1 1    0   10   46 o   50.779   0.8513   25.922   0.8603   27.489   1.1833   24.164   1.2528   52.417   1.1288   49.141   1.2747 3.275627 1.702655 
1 1 1    0   10   47 o  113.942   0.7810  129.776   1.7780  127.314   2.4515  132.508   2.5827  112.804   1.0866  115.080   1.1221 -2.275581 1.562024 
1 1 1    0   10   48 o  104.459   0.7463  109.144   1.5587  110.580   2.2341  107.782   2.1758  105.127   1.0626  103.790   1.0482 1.337662 1.492576 
1 1 1    0   10   49 o   26.523   1.1144   7.0701   0.5768   7.1636   0.7415   6.9269   0.9179   26.750   1.3860   26.296   1.7454 0.4543209 2.228796 
1 1 1    0   10   50 o   87.418   0.7744   76.508   1.3516   75.982   1.9656   76.979   1.8616   87.131   1.1280   87.705   1.0613 -0.5735931 1.548748 
1 1 1    0   10   51 o   37.337   0.7877   13.959   0.5793   13.985   0.7565   13.921   0.9006   37.382   1.0119   37.291   1.2075 0.9180069E-01 1.575451 
1 1 1    0   10   52 o   99.140   0.7272   98.402   1.4415   97.107   2.0527   99.662   2.0247   98.495   1.0420   99.785   1.0145 -1.289825 1.454333 
1 1 1    0   10   53 f   22.158   1.1371   5.0388   0.4919   5.9430   0.6725   3.9983   0.7215   24.354   1.3807   19.961   1.8072 4.392443 2.274299 
1 1 1    0   10   54 o  108.851   0.7043  118.627   1.5330  118.739   2.1471  118.510   2.1896  108.904   0.9858  108.797   1.0063 0.1077957 1.408641 
1 1 1    0   10   55 o   19.318   1.1601   3.6826   0.4418   4.1168   0.6990   3.3936   0.5702   20.247   1.7261   18.390   1.5503 1.856518 2.320131 
1 1 1    0   10   56 o   50.434   0.6921   25.599   0.6457   25.153   1.1544   25.803   0.7790   50.096   1.1522   50.771   0.7671 -0.6744537 1.384238 
1 1 1    0   10   57 o   23.025   0.9797   5.2788   0.4259   5.4530   0.7412   5.1929   0.5204   23.292   1.5911   22.758   1.1433 0.5343056 1.959310 
1 1 1    0   10   58 o   32.615   0.6077   10.677   0.3883   10.565   0.6128   10.752   0.5020   32.466   0.9437   32.765   0.7660 -0.2990036 1.215465 
1 1 1    0   10   59 o   29.431   0.5954   8.6870   0.3436   8.6469   0.5415   8.7140   0.4447   29.368   0.9219   29.494   0.7538 -0.1262379 1.190843 
1 1 1    0   10   60 o   17.636   0.9920   3.1330   0.3491   3.1250   0.4773   3.1422   0.5118   17.616   1.3547   17.656   1.4493 -0.3960037E-01 1.983906 
1 1 1    0   10   61 o   67.897   0.4568   46.199   0.6192   46.134   0.9029   46.257   0.8509   67.848   0.6654   67.947   0.6262 -0.9891510E-01 0.9136769 
1 1 1    0   10   62 o   21.850   0.5413   4.7332   0.2291   5.0217   0.3789   4.5669   0.2877   22.360   0.8473   21.341   0.6740 1.019354 1.082622 
1 1 1    0   10   63 o   31.323   0.3763   9.9072   0.2287   9.5163   0.3677   10.154   0.2921   30.806   0.5967   31.839   0.4586 -1.033175 0.7526134 
1 1 1    0   10   64 o   19.489   0.4849   3.9074   0.1798   3.4948   0.2961   4.1486   0.2264   18.639   0.7942   20.339   0.5565 -1.699186 0.9697296 
1 1 1    0   10   65 o   22.664   0.4109   5.2777   0.1652   4.8953   0.3120   5.4267   0.1947   22.058   0.7072   23.270   0.4184 -1.212563 0.8217164 
1 1 1    0   10   66 o   5.9316   1.1459   0.3932   0.1418   0.2639   0.2351   0.4672   0.1778   5.2394   1.8247   6.6239   1.3867 -1.384437 2.291824 
1 1 1    0   10   67 o   7.5339   0.9281   0.6082   0.1241   0.5636   0.2239   0.6280   0.1491   7.2080   1.5953   7.8597   0.9488 -0.6517444 1.856157 
1 1 1    0   10   68 o   12.198   0.5198   1.5811   0.1059   1.3691   0.2143   1.6495   0.1218   11.586   0.9247   12.810   0.4753 -1.223551 1.039685 
1 1 1    0   10   69 o   4.9222   1.1827   0.2479   0.1339   0.2690   0.2307   0.2371   0.1645   5.1199   1.8053   4.7245   1.5284 0.3954263 2.365439 
1 1 1    0   10   70 o   5.0188   1.0465   0.2922   0.1126   0.1915   0.2019   0.3377   0.1357   4.4954   1.6761   5.5423   1.2534 -1.046896 2.092953 
1 1 1    0   10   71 o   6.3099   0.8479   0.5171   0.0881   0.2779   0.1719   0.6021   0.1025   4.9450   1.5588   7.6749   0.6679 -2.729867 1.695861 
1 1 1    0   10   72 o   7.7392   0.6372   0.6291   0.0985   0.6501   0.1379   0.6071   0.1408   7.8820   0.8746   7.5963   0.9270 0.2856250 1.274474 
1 1 1    0   10   73 o   2.8693   0.9007  -0.0167   0.1037  -0.1014   0.1724   0.0314   0.1298   2.7765   1.2897   2.9621   1.2575 -0.1856165 1.801301 
1 1 1    0   10   74 o   8.3510   0.6009   0.7883   0.0893   0.6436   0.1592   0.8547   0.1079   7.6161   1.0450   9.0858   0.5937 -1.469627 1.201895 
1 1 1    0   10   75 o   3.4687   0.9196   0.0833   0.0865   0.2641   0.1550   0.0016   0.1042   4.4736   1.4841   2.4638   1.0862 2.009835 1.839137 
1 1 1    0   10   76 o   4.5014   0.8681   0.2529   0.0781   0.2305   0.1382   0.2635   0.0948   4.2432   1.4014   4.7597   1.0247 -0.5165172 1.736135 
1 1 1    0   10   77 o   8.4516   0.4421   0.8141   0.0670   0.5631   0.1116   0.9555   0.0838   7.2406   0.7705   9.6625   0.4335 -2.421913 0.8841012 
1 1 1    0   10   78 o   4.3944   0.7479   0.2328   0.0634   0.2026   0.1068   0.2493   0.0789   4.0689   1.2181   4.7199   0.8679 -0.6509438 1.495705 
1 1 1    0   10   79 o   2.2189   0.6972  -0.0072   0.0606  -0.0254   0.1000   0.0033   0.0761   2.2746   1.0287   2.1632   0.9414 0.1114273 1.394433 
1 1 1    0   10   80 o   5.8733   0.4635   0.3689   0.0530   0.2781   0.0752   0.4587   0.0748   5.1040   0.7366   6.6426   0.5629 -1.538589 0.9270284 
1 1 1    0   10   81 o   2.7658   0.7248   0.0509   0.0575   0.1431   0.0900  -0.0126   0.0747   3.4912   1.1307   2.0404   0.9070 1.450815 1.449541 
1 1 1    0   11    0 o  176.297   1.5160  310.960   7.5569  310.960   7.5569  310.960   7.5569  176.297   2.1439  176.297   2.1439 0.000000 0.000000 
1 1 1    0   11    1 o  528.987   3.0548  2799.04   32.316  2822.49   46.109  2776.40   45.304  531.163   4.3404  526.810   4.2999 4.353210 6.109678 
1 1 1    0   11    2 f  212.949   1.9132  453.421   8.1468  460.097   11.655  447.041   11.393  214.481   2.7169  211.416   2.6943 3.064850 3.826370 
1 1 1    0   11    3 o  439.328   2.7415  1930.63   24.087  1918.03   33.867  1943.52   34.265  437.878   3.8672  440.778   3.8869 -2.899689 5.483015 
1 1 1    0   11    4 o  626.510   3.7972  3926.08   47.560  3868.27   66.150  3987.95   68.428  621.741   5.3197  631.278   5.4198 -9.537109 7.594347 
1 1 1    0   11    5 o  606.728   3.6820  3683.47   44.676  3704.65   63.644  3662.88   62.728  608.446   5.2300  605.010   5.1840 3.435852 7.363932 
1 1 1    0   11    6 o  190.925   1.7181  364.667   6.5394  365.667   8.9050  363.495   9.6341  191.210   2.3286  190.639   2.5268 0.5712738 3.436129 
1 1 1    0   11    7 o  358.572   2.2884  1285.94   16.409  1273.45   23.014  1298.84   23.403  356.802   3.2250  360.341   3.2474 -3.538177 4.576707 
1 1 1    0   11    8 o  395.202   2.3503  1562.34   18.577  1566.26   26.311  1558.46   26.232  395.695   3.3246  394.709   3.3229 0.9860535 4.700529 
1 1 1    0   11    9 o  318.700   2.0762  1015.59   13.227  1004.83   18.383  1027.15   19.047  316.951   2.8999  320.449   2.9720 -3.498260 4.152370 
1 1 1    0   11   10 o  381.370   2.4041  1454.84   18.334  1449.62   25.702  1460.25   26.161  380.674   3.3759  382.066   3.4237 -1.392334 4.808141 
1 1 1    0   11   11 o   79.809   1.6126   63.545   2.5708   67.280   3.7475   60.226   3.5332   82.018   2.2846   77.599   2.2766 4.418785 3.225234 
1 1 1    0   11   12 o  356.423   2.4552  1267.26   17.249  1250.32   22.489  1291.48   26.884  353.547   3.1804  359.299   3.7412 -5.751587 4.910341 
1 1 1    0   11   13 o  596.578   3.2404  3560.97   38.661  3546.04   54.325  3576.28   55.031  595.313   4.5627  597.842   4.6025 -2.529541 6.480812 
1 1 1    0   11   14 o  410.032   2.4430  1675.69   19.802  1721.12   30.593  1642.94   25.979  414.788   3.6878  405.276   3.2051 9.512573 4.885945 
1 1 1    0   11   15 o  259.024   1.6746  669.720   8.6031  661.149   11.418  680.979   13.085  257.112   2.2203  260.935   2.5074 -3.823029 3.349189 
1 1 1    0   11   16 o  344.019   2.2212  1181.48   15.138  1200.03   23.136  1167.59   20.018  346.371   3.3397  341.668   2.9294 4.703827 4.442431 
1 1 1    0   11   17 o  439.474   2.3243  1931.47   20.426  1914.88   28.584  1948.78   29.198  437.546   3.2664  441.401   3.3074 -3.854889 4.648516 
1 1 1    0   11   18 o  616.509   3.3606  3800.31   41.172  3783.95   55.134  3820.94   61.903  615.024   4.4822  617.994   5.0084 -2.969666 6.721190 
1 1 1    0   11   19 o  240.022   1.4372  576.097   6.8989  580.991   9.8149  571.319   9.6993  241.029   2.0360  239.014   2.0290 2.014633 2.874434 
1 1 1    0   11   20 o  679.045   3.6758  4616.51   49.731  4653.85   67.595  4572.44   73.427  682.055   4.9552  676.036   5.4307 6.018738 7.351674 
1 1 1    0   11   21 o  227.190   1.7798  516.876   8.0535  508.526   11.894  523.946   10.944  225.493   2.6372  228.888   2.3907 -3.395493 3.559584 
1 1 1    0   11   22 o  401.001   2.4240  1608.64   19.437  1643.21   27.441  1573.83   27.535  405.327   3.3850  396.676   3.4707 8.651367 4.848083 
1 1 1    0   11   23 o  892.892   4.7676  7978.02   85.130  8041.22  121.468  7917.01  119.345  896.363   6.7756  889.420   6.7092 6.942932 9.535277 
1 1 1    0   11   24 o  439.424   2.3083  1931.31   20.286  1925.86   28.589  1936.83   28.789  438.800   3.2577  440.048   3.2712 -1.248138 4.616589 
1 1 1    0   11   25 o  260.742   1.5750  679.702   8.2116  668.835   11.467  691.140   11.764  258.604   2.2171  262.881   2.2376 -4.276428 3.149988 
1 1 1    0   11   26 o  316.555   1.7808  1002.57   11.268  989.846   16.135  1014.68   15.744  314.593   2.5644  318.517   2.4715 -3.924561 3.561520 
1 1 1    0   11   27 o  350.893   2.0672  1231.36   14.506  1243.05   20.698  1220.07   20.335  352.530   2.9357  349.256   2.9112 3.273621 4.134428 
1 1 1    0   11   28 o  333.607   1.7661  1113.06   11.770  1111.70   16.260  1114.55   17.060  333.394   2.4385  333.819   2.5553 -0.4247131 3.532132 
1 1 1    0   11   29 f   95.462   1.1659   90.559   2.2118   96.049   3.3581   86.353   2.9395   98.000   1.7133   92.923   1.5817 5.077065 2.331785 
1 1 1    0   11   30 o  411.040   2.2212  1689.95   18.231  1688.04   25.078  1692.09   26.550  410.796   3.0524  411.283   3.2277 -0.4865112 4.442422 
1 1 1    0   11   31 o  152.227   1.3792  232.055   4.1927  245.788   5.9108  218.149   5.9481  156.766   1.8852  147.688   2.0137 9.078369 2.758481 
1 1 1    0   11   32 o  478.938   2.8409  2296.11   27.176  2309.60   37.528  2281.24   39.404  480.426   3.9057  477.449   4.1266 2.977081 5.681821 
1 1 1    0   11   33 o  221.089   1.4786  488.152   6.5321  506.627   9.4888  471.512   9.0056  225.059   2.1081  217.120   2.0739 7.938843 2.957184 
1 1 1    0   11   34 o  225.948   1.7808  510.284   7.6081  509.399   9.3403  512.029   13.115  225.671   2.0694  226.225   2.8987 -0.5547180 3.561588 
1 1 1    0   11   35 o  232.268   1.6789  539.692   7.7989  546.622   11.063  532.847   10.996  233.751   2.3665  230.786   2.3822 2.964706 3.357833 
1 1 1    0   11   36 o  235.869   1.4901  556.632   7.0286  560.975   9.8845  552.190   9.9965  236.801   2.0871  234.938   2.1275 1.863342 2.980283 
1 1 1    0   11   37 o  176.905   1.2275  313.085   4.3423  319.394   6.1396  306.771   6.1421  178.689   1.7180  175.121   1.7537 3.567932 2.454962 
1 1 1    0   11   38 o   96.381   1.1418   92.923   2.1652   92.931   2.8192   92.912   3.3808   96.388   1.4624   96.373   1.7540 0.1557159E-01 2.283689 
1 1 1    0   11   39 o  120.546   1.1496  145.310   2.7579  145.970   4.1147  144.771   3.7162  120.792   1.7032  120.299   1.5445 0.4927368 2.299256 
1 1 1    0   11   40 o   86.491   0.9642   74.752   1.6636   73.775   2.2667   75.893   2.4492   85.880   1.3197   87.102   1.4060 -1.222267 1.928315 
1 1 1    0   11   41 o  105.557   1.0113  111.560   2.1235  112.361   2.8637  110.581   3.1650  105.981   1.3510  105.133   1.5052 0.8475113 2.022626 
1 1 1    0   11   42 o   46.983   1.1116   22.028   1.0408   21.421   1.4055   22.765   1.5486   46.269   1.5188   47.696   1.6234 -1.427170 2.223133 
1 1 1    0   11   43 o   75.714   0.8180   57.360   1.2371   57.578   1.7081   57.120   1.7941   75.866   1.1257   75.563   1.1872 0.3036423 1.636066 
1 1 1    0   11   44 o   99.151   0.8120   98.347   1.6103   97.344   2.2702   99.364   2.2843   98.642   1.1507   99.660   1.1461 -1.018402 1.624088 
1 1 1    0   11   45 o  118.168   0.8651  139.117   2.0277  135.277   2.6836  144.226   3.0955  116.280   1.1539  120.057   1.2892 -3.776871 1.730186 
1 1 1    0   11   46 o   55.145   0.8213   30.429   0.9058   30.864   1.2807   29.994   1.2813   55.540   1.1530   54.751   1.1701 0.7892036 1.642695 
1 1 1    0   11   47 o  112.638   0.8152  126.948   1.8364  128.545   2.6050  125.370   2.5893  113.343   1.1492  111.934   1.1566 1.408958 1.630461 
1 1 1    0   11   48 o   19.120   1.7147   3.7341   0.6401   4.0422   0.8414   3.3110   0.9861   20.081   2.0950   18.159   2.7151 1.921572 3.429441 
1 1 1    0   11   49 o   41.564   0.8059   17.276   0.6628   17.198   0.8749   17.381   1.0155   41.456   1.0552   41.671   1.2185 -0.2147827 1.611868 
1 1 1    0   11   50 o   52.840   0.6937   27.839   0.7278   27.141   0.9671   28.751   1.1051   52.081   0.9285   53.600   1.0309 -1.518547 1.387370 
1 1 1    0   11   51 o   28.516   0.9092   8.0162   0.5054   7.6096   0.6393   8.6941   0.8255   27.570   1.1593   29.462   1.4009 -1.891649 1.818387 
1 1 1    0   11   52 o  106.797   0.7616  113.794   1.6199  110.157   2.1793  118.286   2.4218  104.901   1.0387  108.694   1.1140 -3.792801 1.523166 
1 1 1    0   11   53 o   91.163   0.6765   83.167   1.2318   82.693   1.6972   83.694   1.7905   90.891   0.9337   91.435   0.9791 -0.5442123 1.352913 
1 1 1    0   11   54 o   78.431   0.5991   61.534   0.9389   60.724   1.2981   62.422   1.3598   77.891   0.8333   78.970   0.8609 -1.079117 1.198145 
1 1 1    0   11   55 o   58.291   0.5628   34.010   0.6561   34.273   0.9352   33.754   0.9208   58.513   0.7991   58.069   0.7929 0.4442062 1.125695 
1 1 1    0   11   56 f   44.682   0.5209   20.027   0.4639   20.570   0.6356   19.408   0.6788   45.334   0.7010   44.030   0.7708 1.303688 1.041862 
1 1 1    0   11   57 o   62.450   0.5241   38.954   0.6524   40.146   0.9692   37.967   0.8822   63.319   0.7653   61.581   0.7163 1.737816 1.048236 
1 1 1    0   11   58 o   6.6315   1.7777   0.3238   0.3243   0.2081   0.5118   0.4014   0.4192   6.4660   2.5954   6.7971   2.4299 -0.3311229 3.555361 
1 1 1    0   11   59 o   24.106   0.6471   5.6804   0.3056   6.5397   0.4962   5.1556   0.3878   25.533   0.9717   22.679   0.8550 2.854607 1.294271 
1 1 1    0   11   60 o   27.299   0.5316   7.4112   0.2798   7.6933   0.4659   7.2521   0.3499   27.694   0.8411   26.905   0.6502 0.7889538 1.063122 
1 1 1    0   11   61 f   26.601   0.4871   7.1785   0.2461   6.8167   0.4140   7.3764   0.3061   26.065   0.7942   27.136   0.5641 -1.071463 0.9741043 
1 1 1    0   11   62 o   26.843   0.4293   7.0847   0.2211   7.7068   0.3762   6.7568   0.2732   27.717   0.6787   25.969   0.5260 1.748217 0.8586650 
1 1 1    0   11   63 o   15.075   0.6429   2.2157   0.1853   2.5328   0.3205   2.0563   0.2272   15.847   1.0112   14.302   0.7943 1.545235 1.285841 
1 1 1    0   11   64 o   15.700   0.5360   2.5371   0.1570   2.3136   0.2704   2.6508   0.1929   15.148   0.8926   16.251   0.5935 -1.103697 1.071905 
1 1 1    0   11   65 o   10.678   0.7196   1.1811   0.1449   1.0775   0.2444   1.2372   0.1799   10.283   1.1882   11.074   0.8121 -0.7908602 1.439222 
1 1 1    0   11   66 o   9.9854   0.6493   0.9753   0.1210   1.1094   0.2198   0.9170   0.1449   10.439   1.0528   9.5314   0.7602 0.9080601 1.298590 
1 1 1    0   11   67 o   11.125   0.5346   1.1299   0.0996   1.4842   0.2218   1.0404   0.1115   12.082   0.9178   10.169   0.5483 1.912260 1.069120 
1 1 1    0   11   68 o   20.078   0.3111   3.9704   0.0721   4.1535   0.2404   3.9523   0.0756   20.286   0.5924   19.871   0.1903 0.4148560 0.6222497 
1 1 1    0   11   69 o   4.5222   0.9533   0.2290   0.1056   0.0265   0.1789   0.3372   0.1308   3.4732   1.4753   5.5713   1.2077 -2.098138 1.906577 
1 1 1    0   11   70 o   7.1656   0.8702   0.5838   0.1159   0.7099   0.1535   0.4161   0.1770   8.2723   0.9276   6.0590   1.4727 2.213257 1.740497 
1 1 1    0   11   71 o   12.764   0.5660   1.7553   0.1309   1.5058   0.2321   1.8717   0.1585   11.971   0.9693   13.556   0.5846 -1.585076 1.131961 
1 1 1    0   11   72 o   6.9913   0.8826   0.5419   0.1143   0.5547   0.1947   0.5351   0.1412   6.8915   1.4575   7.0910   0.9959 -0.1994624 1.765264 
1 1 1    0   11   73 f   3.6185   0.9975   0.1219   0.1066   0.0433   0.1765   0.1671   0.1338   3.3525   1.4459   3.8845   1.3744 -0.5320468 1.994908 
1 1 1    0   11   74 o   9.3826   0.5257   1.0162   0.0887   0.6771   0.1441   1.2229   0.1125   7.8681   0.9160   10.897   0.5164 -3.028998 1.051478 
1 1 1    0   11   75 o   2.3375   0.7755  -0.0833   0.0899  -0.0699   0.1423  -0.0922   0.1159   2.5089   1.1679   2.1661   1.0205 0.3428249 1.550991 
1 1 1    0   11   76 o   3.6331   0.9210   0.1545   0.0840   0.1634   0.1323   0.1485   0.1088   3.7114   1.3610   3.5548   1.2412 0.1566260 1.842019 
1 1 1    0   11   77 f   6.1421   0.6450   0.4461   0.0710   0.3187   0.1125   0.5304   0.0915   5.1829   1.1173   7.1012   0.6446 -1.918283 1.289907 
1 1 1    0   11   78 o   2.7722   0.7778   0.0653   0.0632   0.0638   0.1027   0.0662   0.0801   2.8437   1.1539   2.7007   1.0432 0.1429737 1.555553 
1 1 1    0   11   79 o   2.8775   0.7508   0.0788   0.0558   0.1136   0.0920   0.0585   0.0702   3.2016   1.1389   2.5534   0.9786 0.6482253 1.501619 
1 1 1    0   11   80 o   2.9539   0.7664   0.0830   0.0599   0.1317   0.0926   0.0478   0.0787   3.3775   1.1470   2.5302   1.0168 0.8472624 1.532819 
1 1 1    0   11   81 o   2.5834   0.7064   0.0573   0.0533   0.0245   0.0823   0.0809   0.0698   2.3829   1.0060   2.7838   0.9921 -0.4008572 1.412874 
1 1 1    0   12    0 o  332.470   2.7761  1106.07   26.097  1106.07   26.097  1106.07   26.097  332.470   3.9260  332.470   3.9260 0.000000 0.000000 
1 1 1    0   12    1 o  667.851   4.6702  4465.89   62.379  4472.85   88.367  4458.98   88.069  668.368   6.6107  667.333   6.5986 1.035095 9.340341 
1 1 1    0   12    2 o  163.845   1.9697  267.794   6.4199  261.903   8.6007  275.205   9.6474  161.818   2.6575  165.872   2.9081 -4.054947 3.939462 
1 1 1    0   12    3 o  321.374   2.2551  1033.05   14.494  1026.43   20.370  1039.83   20.628  320.332   3.1795  322.415   3.1989 -2.082642 4.510242 
1 1 1    0   12    4 o  419.944   2.8221  1764.35   23.703  1768.49   33.574  1760.24   33.467  420.435   3.9928  419.453   3.9894 0.9812927 5.644278 
1 1 1    0   12    5 o  336.529   3.0420  1136.84   19.558  1145.81   24.349  1120.53   32.837  338.434   3.5972  334.624   4.9066 3.810211 6.084002 
1 1 1    0   12    6 o  295.172   2.4014  870.852   14.096  864.987   18.923  878.163   21.129  294.062   3.2175  296.282   3.5657 -2.220795 4.802747 
1 1 1    0   12    7 o  491.325   2.7118  2414.99   26.647  2424.25   37.824  2405.88   37.547  492.259   3.8419  490.391   3.8282 1.867920 5.423636 
1 1 1    0   12    8 o  183.718   2.1239  335.797   7.5426  344.606   12.449  330.688   9.4810  185.605   3.3536  181.830   2.6071 3.775040 4.247778 
1 1 1    0   12    9 o  553.320   2.8844  3063.09   31.920  3057.38   45.097  3068.83   45.186  552.803   4.0790  553.836   4.0794 -1.033569 5.768809 
1 1 1    0   12   10 o  167.056   1.2918  279.113   4.3156  273.787   6.0942  284.471   6.1123  165.457   1.8416  168.655   1.8121 -3.197449 2.583644 
1 1 1    0   12   11 o  136.169   1.2652  185.333   3.4417  187.492   5.0025  183.392   4.7425  136.921   1.8268  135.417   1.7511 1.504547 2.530493 
1 1 1    0   12   12 o  277.501   1.6155  769.407   8.9602  749.472   12.404  791.157   12.957  273.746   2.2657  281.256   2.3034 -7.509155 3.230942 
1 1 1    0   12   13 o  366.783   2.1149  1346.36   15.435  1337.81   22.980  1353.40   20.835  365.716   3.1418  367.850   2.8320 -2.134094 4.229781 
1 1 1    0   12   14 f  388.472   2.0930  1509.30   16.260  1499.28   22.855  1519.56   23.139  387.167   2.9516  389.777   2.9683 -2.609924 4.185970 
1 1 1    0   12   15 o  507.627   2.6561  2577.56   26.966  2568.38   38.017  2586.85   38.255  506.718   3.7513  508.537   3.7613 -1.818390 5.312224 
1 1 1    0   12   16 o  898.394   4.5822  8077.15   82.329  8115.06  117.069  8040.05  115.802  900.477   6.5004  896.310   6.4599 4.166565 9.164376 
1 1 1    0   12   17 o  257.170   1.9056  660.453   9.3593  658.114   11.612  664.790   15.811  256.526   2.2634  257.814   3.0664 -1.288025 3.811251 
1 1 1    0   12   18 o  262.643   1.6455  686.902   8.5815  713.752   13.043  666.411   11.395  267.148   2.4412  258.139   2.2071 9.009216 3.291070 
1 1 1    0   12   19 o  650.202   3.6087  4230.89   46.901  4279.03   65.448  4180.07   67.244  654.011   5.0036  646.394   5.2015 7.616882 7.217435 
1 1 1    0   12   20 o  191.444   1.2832  366.381   4.9098  370.351   7.0911  362.726   6.8046  192.440   1.8424  190.449   1.7865 1.991180 2.566326 
1 1 1    0   12   21 o  693.895   3.5614  4816.97   49.424  4814.28   69.846  4819.66   69.947  693.701   5.0343  694.089   5.0388 -0.3875122 7.122716 
1 1 1    0   12   22 o  258.824   1.9680  669.496   10.152  664.113   13.773  675.901   15.024  257.687   2.6724  259.961   2.8896 -2.274109 3.935944 
1 1 1    0   12   23 o  115.154   1.5852  132.626   3.6481  125.927   5.1292  139.484   5.1898  112.211   2.2855  118.098   2.1973 -5.886597 3.170420 
1 1 1    0   12   24 o  230.858   1.9555  534.916   8.9082  545.034   11.742  521.194   13.674  233.443   2.5149  228.273   2.9951 5.169525 3.910909 
1 1 1    0   12   25 o  705.942   3.6138  4986.79   51.023  4981.07   72.056  4992.55   72.259  705.536   5.1065  706.348   5.1150 -0.8116455 7.227665 
1 1 1    0   12   26 f  238.583   1.8897  567.789   8.9474  557.378   11.886  581.404   13.592  236.069   2.5175  241.098   2.8188 -5.029160 3.779318 
1 1 1    0   12   27 o  233.775   1.5839  546.235   7.3760  550.416   10.952  542.765   9.9783  234.592   2.3343  232.958   2.1416 1.633408 3.167893 
1 1 1    0   12   28 o  158.667   1.6778  251.838   5.2625  252.084   6.9364  251.505   8.0779  158.761   2.1845  158.574   2.5471 0.1865082 3.355550 
1 1 1    0   12   29 o  256.773   1.5135  658.740   7.7535  668.830   11.407  650.074   10.571  258.598   2.2056  254.948   2.0731 3.649475 3.026948 
1 1 1    0   12   30 o  565.017   2.9095  3194.39   32.879  3191.09   46.407  3197.73   46.589  564.724   4.1088  565.310   4.1206 -0.5864258 5.819095 
1 1 1    0   12   31 o  347.130   2.2573  1206.21   15.656  1222.78   21.744  1188.38   22.559  349.610   3.1098  344.651   3.2727 4.959808 4.514558 
1 1 1    0   12   32 o   46.263   2.0647   21.082   1.7197   20.669   2.0205   22.166   3.2762   45.458   2.2224   47.067   3.4804 -1.608738 4.129382 
1 1 1    0   12   33 o  267.756   1.6134  719.346   8.4566  728.132   10.929  706.238   13.349  269.808   2.0254  265.704   2.5120 4.104034 3.226830 
1 1 1    0   12   34 o  190.531   1.2757  363.122   4.8609  367.924   6.8748  358.321   6.8740  191.791   1.7923  189.271   1.8159 2.519989 2.551425 
1 1 1    0   12   35 o  368.939   2.5431  1363.47   18.754  1334.47   26.787  1391.36   26.266  365.080   3.6686  372.797   3.5228 -7.717804 5.086172 
1 1 1    0   12   36 o   85.911   1.2478   73.966   2.1399   76.810   2.9736   70.911   3.0818   87.629   1.6967   84.194   1.8302 3.434143 2.495667 
1 1 1    0   12   37 o  389.634   2.1364  1519.73   16.647  1516.36   23.415  1523.17   23.673  389.199   3.0082  390.068   3.0344 -0.8695374 4.272809 
1 1 1    0   12   38 o  164.529   1.1032  270.660   3.6272  267.696   5.0162  273.909   5.2512  163.587   1.5332  165.472   1.5867 -1.885452 2.206435 
1 1 1    0   12   39 o  280.389   1.5832  786.758   8.8764  783.172   12.423  790.498   12.687  279.738   2.2205  281.040   2.2571 -1.301636 3.166300 
1 1 1    0   12   40 o  119.365   0.9301  142.492   2.2189  141.561   3.0793  143.497   3.2002  118.960   1.2943  119.769   1.3360 -0.8090210 1.860110 
1 1 1    0   12   41 o   73.914   0.9839   54.572   1.4512   55.894   2.1351   53.436   1.9786   74.744   1.4282   73.084   1.3537 1.660492 1.967807 
1 1 1    0   12   42 o  111.102   0.8666  123.516   1.9249  127.192   2.7221  119.839   2.7224  112.757   1.2071  109.447   1.2437 3.309029 1.733137 
1 1 1    0   12   43 o   30.793   1.5530   9.3957   0.9510   8.5508   1.2657   10.491   1.4411   29.221   2.1657   32.365   2.2263 -3.144564 3.105902 
1 1 1    0   12   44 o  112.570   0.8728  126.800   1.9622  127.012   2.7056  126.564   2.8500  112.671   1.2007  112.469   1.2670 0.2022247 1.745561 
1 1 1    0   12   45 o   96.309   0.8070   92.809   1.5539   93.020   2.1719   92.587   2.2240   96.422   1.1263   96.196   1.1560 0.2258682 1.613924 
1 1 1    0   12   46 o  179.285   1.1337  321.862   4.0579  322.763   5.5778  320.848   5.9145  179.558   1.5532  179.012   1.6520 0.5463409 2.267497 
1 1 1    0   12   47 o   62.664   0.7458   39.351   0.9332   41.269   1.3076   37.359   1.3322   64.224   1.0180   61.103   1.0901 3.121025 1.491506 
1 1 1    0   12   48 o   76.067   0.7342   57.974   1.1154   59.841   1.5537   55.988   1.6024   77.334   1.0045   74.800   1.0711 2.533905 1.468440 
1 1 1    0   12   49 o   57.737   0.7026   33.366   0.8053   33.430   1.0763   33.286   1.2139   57.802   0.9310   57.672   1.0524 0.1291580 1.405110 
1 1 1    0   12   50 o   94.305   0.7060   89.012   1.3311   89.400   1.8617   88.606   1.9039   94.516   0.9849   94.093   1.0117 0.4224701 1.411926 
1 1 1    0   12   51 o   40.092   0.7428   16.172   0.5916   16.945   0.8033   15.257   0.8744   41.147   0.9761   39.037   1.1200 2.109516 1.485686 
1 1 1    0   12   52 o   75.201   0.6433   56.627   0.9671   55.289   1.3767   57.932   1.3590   74.322   0.9261   76.080   0.8931 -1.758041 1.286623 
1 1 1    0   12   53 o   73.342   0.5999   53.836   0.8797   53.799   1.2282   53.875   1.2605   73.317   0.8376   73.367   0.8590 -0.4968262E-01 1.199792 
1 1 1    0   12   54 o   33.057   0.6634   11.077   0.4297   11.711   0.5640   10.198   0.6635   34.205   0.8245   31.909   1.0396 2.295517 1.326847 
1 1 1    0   12   55 f   64.316   0.5398   41.414   0.6940   41.675   0.9692   41.139   0.9943   64.525   0.7510   64.107   0.7755 0.4185944 1.079527 
1 1 1    0   12   56 o   68.532   0.5995   46.692   0.8056   48.735   1.2838   45.365   1.0346   69.750   0.9203   67.313   0.7685 2.436790 1.198956 
1 1 1    0   12   57 o   11.824   1.3116   1.3927   0.3001   1.1752   0.3899   1.7087   0.4702   10.632   1.9027   13.017   1.8060 -2.385179 2.623287 
1 1 1    0   12   58 o   18.816   0.7611   3.6249   0.2782   3.9139   0.3621   3.2087   0.4345   19.758   0.9163   17.873   1.2156 1.885536 1.522204 
1 1 1    0   12   59 o   45.246   0.5585   20.511   0.5003   20.455   0.6615   20.586   0.7647   45.181   0.7320   45.311   0.8438 -0.1296120 1.117076 
1 1 1    0   12   60 o   22.841   0.6111   5.2202   0.2740   5.3201   0.4328   5.1534   0.3540   23.015   0.9402   22.667   0.7810 0.3481121 1.222244 
1 1 1    0   12   61 o   16.599   0.6813   2.7689   0.2172   2.7772   0.3618   2.7642   0.2716   16.606   1.0895   16.592   0.8184 0.1322365E-01 1.362679 
1 1 1    0   12   62 o   17.614   0.5972   3.0411   0.2056   3.4826   0.3359   2.7767   0.2600   18.604   0.9029   16.625   0.7819 1.979094 1.194361 
1 1 1    0   12   63 o   16.933   0.5338   2.9030   0.1655   2.8296   0.3005   2.9349   0.1982   16.760   0.8966   17.105   0.5794 -0.3455467 1.067533 
1 1 1    0   12   64 o   10.685   0.7458   1.1427   0.1488   1.1968   0.2652   1.1179   0.1798   10.844   1.2230   10.527   0.8538 0.3163271 1.491501 
1 1 1    0   12   65 o   10.180   0.6868   1.0262   0.1307   1.1189   0.2346   0.9845   0.1573   10.483   1.1191   9.8771   0.7964 0.6061516 1.373562 
1 1 1    0   12   66 o   6.2694   1.0829   0.4038   0.1227   0.4705   0.2389   0.3799   0.1430   6.5618   1.7770   5.9769   1.2382 0.5849218 2.165802 
1 1 1    0   12   67 o   17.079   0.5206   3.3333   0.0680   2.5576   0.3237   3.3691   0.0695   15.810   1.0238   18.348   0.1895 -2.537687 1.041185 
1 1 1    0   12   68 o   6.6560   1.0891   0.5068   0.1466   0.6312   0.1929   0.3365   0.2256   7.7662   1.2418   5.5458   1.7895 2.220345 2.178120 
1 1 1    0   12   69 o   7.5300   0.9338   0.6081   0.1370   0.6994   0.2020   0.5303   0.1865   8.1299   1.2425   6.9302   1.3945 1.199745 1.867689 
1 1 1    0   12   70 o   6.4263   1.1964   0.4874   0.1556   0.4709   0.2331   0.5007   0.2091   6.2882   1.7758   6.5644   1.6039 -0.2762618 2.392884 
1 1 1    0   12   71 o   4.2227   1.0972   0.1763   0.1308   0.0241   0.2113   0.2709   0.1665   3.6029   1.5682   4.8424   1.5349 -1.239456 2.194336 
1 1 1    0   12   72 o   4.3201   1.0810   0.2092   0.1156   0.1910   0.1871   0.2205   0.1469   4.2591   1.6080   4.3810   1.4452 -0.1219068 2.161988 
1 1 1    0   12   73 o   5.6280   0.9383   0.3783   0.1016   0.3880   0.1653   0.3724   0.1289   5.5879   1.4622   5.6680   1.1762 -0.8010626E-01 1.876527 
1 1 1    0   12   74 o   3.2118   0.9403   0.0756   0.0955   0.1385   0.1589   0.0401   0.1194   3.6084   1.4473   2.8151   1.2009 0.7932835 1.880622 
1 1 1    0   12   75 o   3.1498   0.9071   0.0821   0.0871   0.1154   0.1445   0.0631   0.1091   3.4152   1.3756   2.8844   1.1829 0.5307803 1.814225 
1 1 1    0   12   76 f   3.4182   0.8720   0.1333   0.0753   0.1175   0.1262   0.1421   0.0939   3.3547   1.3064   3.4816   1.1552 -0.1269140 1.743945 
1 1 1    0   12   77 o   5.2549   0.6508   0.3365   0.0609   0.2252   0.1006   0.4010   0.0766   4.3236   1.1450   6.1862   0.6189 -1.862636 1.301594 
1 1 1    0   12   78 o   4.8538   0.5964   0.2613   0.0543   0.2531   0.0887   0.2662   0.0686   4.6921   0.9774   5.0155   0.6837 -0.3233757 1.192788 
1 1 1    0   12   79 o   4.0569   0.6657   0.1868   0.0523   0.2013   0.0820   0.1768   0.0680   4.1630   0.9968   3.9507   0.8825 0.2123482 1.331315 
1 1 1    0   12   80 o   2.3824   0.6842   0.0244   0.0506   0.0790   0.0835  -0.0074   0.0637   2.8410   1.0735   1.9238   0.8486 0.9171849 1.368426 
1 1 1    0   12   81 o   2.4161   0.6770   0.0428   0.0484   0.0621   0.0744   0.0285   0.0638   2.6202   1.0066   2.2120   0.9057 0.4082146 1.354063 
1 1 1    0   13    0 o  122.049   2.1379  149.253   7.3700  149.253   7.3700  149.253   7.3700  122.049   3.0234  122.049   3.0234 0.000000 0.000000 
1 1 1    0   13    1 o  231.496   1.9035  535.875   8.7880  537.903   12.937  534.136   11.975  231.901   2.7893  231.091   2.5910 0.8098907 3.807019 
1 1 1    0   13    2 o  464.864   2.7361  2161.93   25.438  2163.11   35.992  2160.74   35.957  464.991   3.8702  464.736   3.8686 0.2550659 5.472139 
1 1 1    0   13    3 o  425.918   3.1647  1816.97   26.607  1803.51   40.999  1826.76   34.972  424.534   4.8288  427.302   4.0921 -2.768738 6.329488 
1 1 1    0   13    4 o  282.328   1.7531  797.145   9.8982  790.700   13.889  803.797   14.110  281.169   2.4698  283.488   2.4887 -2.318573 3.506200 
1 1 1    0   13    5 o  280.870   1.7438  788.620   9.7917  775.871   13.616  802.276   14.092  278.521   2.4443  283.220   2.4877 -4.698822 3.487622 
1 1 1    0   13    6 o  491.293   2.6604  2415.32   26.132  2382.72   37.283  2446.81   36.638  488.030   3.8198  494.556   3.7041 -6.526550 5.320812 
1 1 1    0   13    7 o  212.741   1.5034  452.434   6.3513  450.885   8.4850  454.408   9.5781  212.329   1.9981  213.154   2.2468 -0.8247986 3.006709 
1 1 1    0   13    8 o  404.905   2.1862  1638.95   17.695  1668.32   25.518  1611.74   24.559  408.397   3.1241  401.414   3.0591 6.982727 4.372460 
1 1 1    0   13    9 o  432.306   2.4326  1868.75   21.025  1895.26   30.206  1843.84   29.284  435.277   3.4698  429.334   3.4104 5.942596 4.865208 
1 1 1    0   13   10 o  114.304   1.6300  130.762   3.7238  134.529   5.2246  126.872   5.3089  115.979   2.2524  112.630   2.3568 3.349380 3.260010 
1 1 1    0   13   11 o  182.378   1.4663  333.204   5.3190  338.225   7.1858  327.118   7.9109  183.901   1.9537  180.854   2.1871 3.046814 2.932636 
1 1 1    0   13   12 o  507.393   2.6666  2575.25   27.060  2569.30   38.191  2581.26   38.347  506.804   3.7678  507.982   3.7744 -1.177856 5.333187 
1 1 1    0   13   13 o  258.132   1.9357  666.482   9.7545  666.154   15.591  666.694   12.504  258.076   3.0206  258.189   2.4215 -0.1130371 3.871395 
1 1 1    0   13   14 o  574.338   2.8620  3299.24   32.872  3325.61   46.909  3273.79   46.078  576.592   4.0678  572.084   4.0272 4.508423 5.724098 
1 1 1    0   13   15 o  553.600   2.8945  3066.30   31.924  3057.90   47.239  3073.37   43.310  552.895   4.2719  554.306   3.9067 -1.411438 5.788957 
1 1 1    0   13   16 o  405.708   2.6474  1641.54   21.347  1605.16   28.491  1688.10   32.231  400.603   3.5560  410.812   3.9229 -10.20959 5.294705 
1 1 1    0   13   17 o  888.156   4.3379  7892.48   77.050  7937.98  109.703  7848.17  108.243  890.680   6.1584  885.631   6.1111 5.049072 8.675866 
1 1 1    0   13   18 o  636.140   3.1403  4048.01   39.954  4053.31   56.588  4042.75   56.418  636.554   4.4449  635.725   4.4373 0.8294067 6.280672 
1 1 1    0   13   19 o  370.673   2.6048  1374.89   19.302  1416.12   27.205  1333.10   27.390  376.272   3.6150  365.074   3.7513 11.19855 5.209663 
1 1 1    0   13   20 o   65.561   1.7071   42.735   2.2318   46.758   3.3081   39.375   3.0235   68.376   2.4191   62.746   2.4093 5.629810 3.414197 
1 1 1    0   13   21 o  619.932   3.0592  3844.46   37.929  3856.58   53.832  3832.51   53.448  620.902   4.3350  618.962   4.3176 1.940125 6.118313 
1 1 1    0   13   22 o   61.779   1.7926   38.271   2.2070   36.794   3.2226   39.575   3.0287   60.654   2.6566   62.905   2.4074 -2.250820 3.585109 
1 1 1    0   13   23 o  345.089   1.8835  1191.81   12.963  1201.39   17.720  1180.79   19.014  346.584   2.5564  343.594   2.7669 2.990143 3.767096 
1 1 1    0   13   24 o  296.916   1.9011  881.185   11.268  890.865   16.485  872.696   15.438  298.444   2.7618  295.388   2.6131 3.055908 3.802123 
1 1 1    0   13   25 o  373.942   2.4390  1399.27   18.219  1387.98   26.364  1409.59   25.207  372.494   3.5388  375.389   3.3575 -2.894897 4.878091 
1 1 1    0   13   26 o  121.340   1.4515  147.300   3.5213  144.707   5.0161  149.818   4.9444  120.287   2.0851  122.393   2.0199 -2.106232 2.903014 
1 1 1    0   13   27 o  290.045   1.8906  841.304   10.963  845.881   15.747  837.000   15.271  290.809   2.7075  289.280   2.6395 1.529175 3.781190 
1 1 1    0   13   28 f  168.158   1.2116  281.669   4.0454  291.860   6.1469  273.882   5.3731  170.830   1.7991  165.487   1.6234 5.343338 2.423297 
1 1 1    0   13   29 o  383.205   2.1369  1468.84   16.376  1476.79   23.346  1461.15   22.976  384.225   3.0381  382.185   3.0059 2.039490 4.273807 
1 1 1    0   13   30 o  497.796   2.9794  2481.95   29.239  2467.62   45.273  2492.20   38.298  496.530   4.5589  499.061   3.8370 -2.531769 5.958755 
1 1 1    0   13   31 o  433.511   2.3296  1880.57   20.172  1885.21   27.845  1875.44   29.264  434.080   3.2073  432.942   3.3796 1.138153 4.659276 
1 1 1    0   13   32 o  189.540   1.3375  359.317   5.0321  359.230   6.7174  359.429   7.5962  189.517   1.7723  189.564   2.0036 -0.4780579E-01 2.674925 
1 1 1    0   13   33 o  237.800   1.3438  566.074   6.3859  580.198   8.9242  551.253   9.1419  240.843   1.8527  234.756   1.9471 6.087570 2.687688 
1 1 1    0   13   34 o  294.954   1.6125  870.454   9.4581  870.987   12.716  869.794   14.150  295.063   2.1548  294.846   2.3996 0.2171326 3.225087 
1 1 1    0   13   35 o  280.627   1.5866  787.032   8.7785  782.716   11.472  793.129   13.636  279.711   2.0507  281.542   2.4216 -1.830780 3.173251 
1 1 1    0   13   36 o   60.737   1.4685   36.994   1.7793   38.490   2.4623   35.360   2.5740   62.026   1.9849   59.448   2.1649 2.578007 2.937098 
1 1 1    0   13   37 o  190.189   1.2774  361.838   4.8586  367.421   6.9130  356.388   6.8301  191.639   1.8036  188.739   1.8094 2.899261 2.554811 
1 1 1    0   13   38 o  136.040   1.0252  185.152   2.7891  187.658   3.9354  182.624   3.9535  136.965   1.4366  135.115   1.4630 1.850510 2.050459 
1 1 1    0   13   39 o  139.442   1.0638  194.457   2.9646  192.865   4.1067  196.188   4.2841  138.848   1.4789  140.036   1.5296 -1.188889 2.127622 
1 1 1    0   13   40 o   86.519   0.9910   74.896   1.7134   75.076   2.3768   74.702   2.4723   86.628   1.3718   86.410   1.4305 0.2174911 1.982025 
1 1 1    0   13   41 o   65.126   1.0434   42.421   1.3583   41.912   1.8853   42.971   1.9587   64.721   1.4565   65.532   1.4944 -0.8114471 2.086784 
1 1 1    0   13   42 o  118.798   0.9258  141.229   2.1986  142.087   3.0671  140.321   3.1532  119.171   1.2868  118.425   1.3313 0.7450256 1.851570 
1 1 1    0   13   43 o   64.442   0.9309   41.546   1.1993   43.208   1.7077   39.930   1.6846   65.714   1.2994   63.171   1.3334 2.543053 1.861775 
1 1 1    0   13   44 o   7.8906   2.4953  -0.9149   0.8595  -1.9591   1.2054   0.1651   1.2259   6.3926   3.0906   9.3886   3.9184 -2.995956 4.990568 
1 1 1    0   13   45 o   53.067   0.9273   28.190   0.9838   29.089   1.3908   27.290   1.3919   53.914   1.2899   52.220   1.3327 1.694363 1.854671 
1 1 1    0   13   46 o  107.656   0.8030  115.818   1.7256  113.677   2.3574  118.289   2.5328  106.587   1.1058  108.725   1.1648 -2.137428 1.606092 
1 1 1    0   13   47 o  119.177   0.8316  141.932   1.9793  138.411   2.7143  145.930   2.8926  117.603   1.1540  120.752   1.1977 -3.148766 1.663229 
1 1 1    0   13   48 o   9.1924   2.4312   0.6292   0.6082   0.8198   0.8237   0.4006   0.9019   9.6654   3.4109   8.7194   3.4654 0.9460278 4.862429 
1 1 1    0   13   49 o   34.572   0.9134   12.032   0.6281   13.061   0.8717   10.920   0.9059   36.120   1.2066   33.023   1.3717 3.097481 1.826884 
1 1 1    0   13   50 o   95.925   0.7029   92.104   1.3482   92.604   1.8903   91.586   1.9234   96.191   0.9826   95.659   1.0053 0.5320435 1.405749 
1 1 1    0   13   51 o   32.584   0.8134   10.703   0.5247   11.218   0.7043   10.061   0.7866   33.475   1.0521   31.694   1.2409 1.780838 1.626878 
1 1 1    0   13   52 o   35.255   0.7057   12.550   0.4917   13.273   0.6589   11.641   0.7388   36.415   0.9047   34.096   1.0833 2.318119 1.411443 
1 1 1    0   13   53 o   67.831   0.5650   46.042   0.7663   45.685   1.0709   46.417   1.0969   67.562   0.7926   68.100   0.8053 -0.5381470 1.129918 
1 1 1    0   13   54 o   46.885   0.5536   21.974   0.5184   21.493   0.7111   22.520   0.7572   46.339   0.7673   47.431   0.7983 -1.091812 1.107256 
1 1 1    0   13   55 o   14.419   1.2307   2.0221   0.3490   1.6950   0.4478   2.5278   0.5568   12.984   1.7247   15.854   1.7561 -2.870406 2.461412 
1 1 1    0   13   56 f   25.944   0.6845   6.8108   0.3509   7.2753   0.4720   6.2365   0.5248   26.948   0.8757   24.940   1.0522 2.008009 1.368912 
1 1 1    0   13   57 o   25.499   0.5856   6.5092   0.2900   6.4916   0.3683   6.5380   0.4705   25.459   0.7233   25.538   0.9211 -0.7893372E-01 1.171173 
1 1 1    0   13   58 o   53.655   0.4457   28.831   0.4781   29.009   0.6688   28.645   0.6838   53.825   0.6212   53.485   0.6392 0.3404579 0.8913729 
1 1 1    0   13   59 o   44.535   0.4153   19.858   0.3698   19.660   0.5146   20.070   0.5316   44.306   0.5807   44.764   0.5938 -0.4579926 0.8305911 
1 1 1    0   13   60 o   38.684   0.4958   15.193   0.3540   14.508   0.6306   15.508   0.4278   38.019   0.8293   39.349   0.5436 -1.329727 0.9916235 
1 1 1    0   13   61 o   24.397   0.4695   5.8961   0.2179   6.2081   0.3751   5.7374   0.2676   24.867   0.7542   23.927   0.5592 0.9402752 0.9389573 
1 1 1    0   13   62 o   10.200   1.0570   1.1132   0.2002   0.9135   0.3160   1.2472   0.2589   9.2946   1.7636   11.105   1.1656 -1.810287 2.113925 
1 1 1    0   13   63 o   9.4475   0.8975   0.8618   0.1628   1.0724   0.2822   0.7567   0.1992   10.256   1.3756   8.6395   1.1530 1.615987 1.794946 
1 1 1    0   13   64 o   25.628   0.2787   6.4617   0.1040   6.7583   0.2651   6.4077   0.1130   25.952   0.5108   25.305   0.2233 0.6464787 0.5574423 
1 1 1    0   13   65 f   7.6515   0.9899   0.5540   0.1312   0.7522   0.2671   0.4910   0.1506   8.3609   1.6562   6.9421   1.0847 1.418748 1.979831 
1 1 1    0   13   66 o   12.131   0.6541   1.6716   0.0800   1.2998   0.2848   1.7035   0.0834   11.224   1.2686   13.039   0.3198 -1.814325 1.308255 
1 1 1    0   13   67 f   18.028   0.4480   3.2349   0.1600   2.6900   0.2133   3.9363   0.2420   16.311   0.6538   19.744   0.6128 -3.432981 0.8960855 
1 1 1    0   13   68 o   6.1026   1.3576   0.4098   0.1747   0.4587   0.3180   0.3887   0.2090   6.3339   2.1260   5.8714   1.6889 0.4625173 2.715252 
1 1 1    0   13   69 o   10.146   0.7750   1.0859   0.1493   1.0676   0.2525   1.0957   0.1851   9.9993   1.2624   10.292   0.8992 -0.2930756 1.549902 
1 1 1    0   13   70 o   5.0154   1.1955   0.2836   0.1388   0.2971   0.2302   0.2759   0.1739   5.1159   1.8034   4.9150   1.5698 0.2008743 2.390938 
1 1 1    0   13   71 o   8.4241   0.6365   0.7441   0.1068   0.7681   0.1592   0.7244   0.1440   8.5322   0.9330   8.3160   0.8659 0.2162552 1.272923 
1 1 1    0   13   72 o   3.0419   0.9124   0.0282   0.0994  -0.0456   0.1468   0.0906   0.1351   2.7343   1.2410   3.3494   1.3379 -0.6150799 1.824855 
1 1 1    0   13   73 o   5.5255   0.7915   0.3447   0.0858   0.4765   0.1297   0.2421   0.1145   6.5684   0.9875   4.4825   1.2371 2.085872 1.582911 
1 1 1    0   13   74 o   3.5685   0.9047   0.1487   0.0818   0.1457   0.1240   0.1510   0.1087   3.5597   1.3163   3.5772   1.2415 -0.1750970E-01 1.809419 
1 1 1    0   13   75 o   9.7104   0.3712   0.9789   0.0717   0.9336   0.1055   1.0177   0.0977   9.4811   0.5565   9.9396   0.4914 -0.4585066 0.7424046 
1 1 1    0   13   76 o   2.9327   0.8210   0.0773   0.0706   0.0694   0.1137   0.0822   0.0901   2.9587   1.2096   2.9068   1.1104 0.5186844E-01 1.642015 
1 1 1    0   13   77 o   4.6003   0.6919   0.2528   0.0610   0.1937   0.0991   0.2888   0.0774   4.0032   1.1664   5.1975   0.7445 -1.194249 1.383794 
1 1 1    0   13   78 o   5.8151   0.5048   0.4022   0.0499   0.2449   0.0810   0.4985   0.0634   4.6593   0.9014   6.9709   0.4547 -2.311572 1.009560 
1 1 1    0   13   79 o   3.7880   0.6494   0.1705   0.0488   0.1262   0.0839   0.1931   0.0600   3.3112   1.0922   4.2648   0.7030 -0.9536097 1.298870 
1 1 1    0   13   80 o   2.6479   0.6800   0.0639   0.0505   0.0075   0.0751   0.1102   0.0681   2.1802   0.9419   3.1157   0.9811 -0.9354687 1.360038 
1 1 1    0   14    0 o  313.806   1.9618  985.075   17.409  985.075   17.409  985.075   17.409  313.806   2.7744  313.806   2.7744 0.000000 0.000000 
1 1 1    0   14    1 o  314.641   1.7279  990.064   10.873  997.848   15.476  982.477   15.278  315.862   2.4498  313.420   2.4374 2.441956 3.455758 
1 1 1    0   14    2 o  506.906   2.6758  2570.30   27.125  2587.05   38.639  2554.03   38.090  508.533   3.7990  505.279   3.7692 3.253632 5.351569 
1 1 1    0   14    3 o  338.054   1.9020  1142.13   12.851  1119.68   17.794  1166.61   18.580  334.584   2.6591  341.523   2.7201 -6.939087 3.803926 
1 1 1    0   14    4 o  338.093   2.1710  1143.32   14.650  1143.79   21.412  1142.90   20.088  338.155   3.1660  338.030   2.9714 0.1253967 4.341978 
1 1 1    0   14    5 o  695.544   3.5930  4840.34   49.976  4802.25   70.038  4879.86   71.334  692.759   5.0550  698.330   5.1075 -5.571045 7.186082 
1 1 1    0   14    6 o  315.737   2.2853  997.712   14.262  993.472   21.887  1000.84   18.802  315.147   3.4725  316.326   2.9719 -1.179016 4.570587 
1 1 1    0   14    7 o  659.671   3.5805  4354.27   47.239  4347.82   66.686  4360.76   66.926  659.182   5.0583  660.161   5.0689 -0.9794922 7.160975 
1 1 1    0   14    8 o  126.027   1.4765  159.135   3.7147  151.774   5.3328  166.073   5.1775  123.190   2.1645  128.863   2.0089 -5.673241 2.953063 
1 1 1    0   14    9 o  178.294   1.7714  317.038   6.2903  327.285   9.3956  308.714   8.4681  180.897   2.5969  175.692   2.4099 5.205536 3.542859 
1 1 1    0   14   10 o  577.200   3.0097  3332.18   34.738  3363.24   49.691  3302.50   48.581  579.828   4.2850  574.571   4.2276 5.256287 6.019395 
1 1 1    0   14   11 o   82.668   1.6818   68.058   2.7656   70.998   4.1679   65.746   3.6967   84.255   2.4734   81.080   2.2796 3.175575 3.363665 
1 1 1    0   14   12 o  544.846   2.9249  2970.01   31.845  2956.00   45.935  2982.98   44.187  543.604   4.2250  546.087   4.0458 -2.483032 5.849710 
1 1 1    0   14   13 o  183.187   1.4846  335.572   5.4390  332.519   7.6480  338.697   7.7367  182.344   2.0971  184.030   2.1020 -1.686279 2.969242 
1 1 1    0   14   14 o  752.893   3.9616  5672.51   59.611  5701.97   82.876  5640.93   85.806  754.927   5.4890  750.859   5.7139 4.067444 7.923219 
1 1 1    0   14   15 o  226.448   1.7844  511.980   8.0324  520.480   12.086  505.255   10.750  228.127   2.6490  224.768   2.3913 3.358963 3.568712 
1 1 1    0   14   16 o  496.235   2.7558  2464.64   27.229  2479.78   36.871  2446.47   40.383  497.919   3.7026  494.551   4.0828 3.368347 5.511654 
1 1 1    0   14   17 o  376.979   2.2016  1421.95   16.588  1402.77   23.802  1440.07   23.132  374.505   3.1777  379.453   3.0480 -4.948608 4.403229 
1 1 1    0   14   18 o  145.334   1.6109  210.974   4.5520  210.120   5.7882  212.359   7.3694  144.950   1.9966  145.717   2.5287 -0.7672119 3.221900 
1 1 1    0   14   19 o  123.313   1.4565  152.073   3.5918  152.119   5.1204  152.029   5.0396  123.331   2.0759  123.295   2.0437 0.3623199E-01 2.913071 
1 1 1    0   14   20 o  197.149   1.7255  389.527   6.7099  393.699   8.8153  383.780   10.346  198.408   2.2215  195.889   2.6408 2.519318 3.450914 
1 1 1    0   14   21 o  444.759   2.3045  1978.55   20.480  1979.39   29.608  1977.77   28.360  444.848   3.3278  444.669   3.1889 0.1779480 4.609057 
1 1 1    0   14   22 o  636.359   3.1369  4051.50   39.923  4057.58   56.562  4045.46   56.359  636.835   4.4409  635.884   4.4315 0.9506836 6.273745 
1 1 1    0   14   23 o  569.676   2.8903  3247.04   32.907  3238.55   47.420  3254.92   45.701  568.953   4.1673  570.399   4.0061 -1.446106 5.780582 
1 1 1    0   14   24 o  530.112   2.7641  2810.77   29.177  2817.50   43.360  2805.20   39.443  530.682   4.0853  529.542   3.7243 1.140076 5.528115 
1 1 1    0   14   25 o  299.286   1.7757  895.649   10.627  908.881   15.192  882.968   14.872  301.450   2.5199  297.122   2.5026 4.328033 3.551480 
1 1 1    0   14   26 o  187.876   1.2815  353.178   4.8130  361.627   6.7606  344.496   6.8535  190.156   1.7776  185.596   1.8463 4.559601 2.563002 
1 1 1    0   14   27 o  286.589   1.5996  821.652   9.1582  825.333   12.668  817.620   13.256  287.263   2.2049  285.915   2.3181 1.347961 3.199249 
1 1 1    0   14   28 o  128.652   1.2715  165.430   3.2435  166.309   4.9268  164.759   4.3090  128.952   1.9103  128.351   1.6786 0.6003265 2.543046 
1 1 1    0   14   29 o  368.520   1.9302  1358.31   14.211  1362.78   20.608  1354.26   19.622  369.095   2.7917  367.945   2.6664 1.148926 3.860493 
1 1 1    0   14   30 o  229.628   1.4631  526.899   6.7025  534.297   9.8633  520.552   9.1360  231.122   2.1338  228.133   2.0023 2.989090 2.926154 
1 1 1    0   14   31 o  192.717   1.2275  371.400   4.7309  375.969   6.7495  366.987   6.6330  193.882   1.7406  191.552   1.7314 2.329788 2.455082 
1 1 1    0   14   32 o  122.104   1.3819  149.874   3.2010  151.503   3.9561  146.786   5.4474  123.075   1.6072  121.133   2.2485 1.942406 2.763877 
1 1 1    0   14   33 o  101.637   1.1318  102.967   2.2958  108.810   3.3836   97.982   3.1251  104.300   1.6221   98.975   1.5788 5.325142 2.263529 
1 1 1    0   14   34 o  237.311   1.3951  564.334   6.5532  570.161   8.6917  556.659   9.9756  238.740   1.8203  235.883   2.1145 2.857559 2.790124 
1 1 1    0   14   35 o  138.529   1.0963  192.102   3.0314  194.482   4.1739  189.445   4.4099  139.439   1.4967  137.619   1.6022 1.820297 2.192518 
1 1 1    0   14   36 o  190.379   1.1675  362.435   4.4274  361.000   5.9925  364.159   6.5699  189.967   1.5772  190.790   1.7218 -0.8231049 2.334980 
1 1 1    0   14   37 o   19.820   3.6876   4.0851   1.4962   4.8613   2.1127   3.3041   2.1193   21.578   4.9910   18.062   5.4299 3.516113 7.375246 
1 1 1    0   14   38 o  161.665   1.1444  261.379   3.6978  258.773   5.1264  264.207   5.3391  160.827   1.5938  162.504   1.6427 -1.677505 2.288816 
1 1 1    0   14   39 o   17.943   3.4620   3.3108   1.2966   4.1680   1.8614   2.5028   1.8072   19.967   4.7283   15.919   5.0580 4.047597 6.923930 
1 1 1    0   14   40 o  115.810   1.0531  134.219   2.4359  134.600   3.3616  133.797   3.5348  115.985   1.4491  115.635   1.5285 0.3500595 2.106222 
1 1 1    0   14   41 o   29.250   1.9642   8.5300   1.1459   9.2448   1.6968   7.9306   1.5538   30.370   2.7936   28.129   2.7619 2.240620 3.928390 
1 1 1    0   14   42 o   47.754   1.2170   22.875   1.1599   21.636   1.6629   24.049   1.6185   46.489   1.7885   49.018   1.6510 -2.528294 2.434010 
1 1 1    0   14   43 o   45.220   1.1888   20.389   1.0718   21.462   1.5935   19.503   1.4484   46.300   1.7209   44.140   1.6407 2.160389 2.377665 
1 1 1    0   14   44 o  112.410   0.8529  126.411   1.9143  125.967   2.6300  126.912   2.7918  112.202   1.1720  112.618   1.2395 -0.4160690 1.705849 
1 1 1    0   14   45 o   51.279   0.8964   26.335   0.9181   26.741   1.2726   25.893   1.3259   51.693   1.2309   50.864   1.3034 0.8288078 1.792740 
1 1 1    0   14   46 o   87.136   0.7560   75.988   1.3149   76.179   1.8053   75.772   1.9191   87.255   1.0345   87.018   1.1027 0.2370300 1.512008 
1 1 1    0   14   47 o   74.062   0.7290   54.913   1.0778   55.302   1.4826   54.477   1.5694   74.342   0.9972   73.783   1.0636 0.5594482 1.457910 
1 1 1    0   14   48 o   88.145   0.7016   77.766   1.2364   78.388   1.7286   77.113   1.7693   88.507   0.9765   87.783   1.0078 0.7243958 1.403271 
1 1 1    0   14   49 o  108.904   0.7309  118.679   1.5918  117.232   2.2279  120.188   2.2751  108.227   1.0293  109.581   1.0381 -1.354851 1.461854 
1 1 1    0   14   50 o   53.212   0.6476   28.342   0.6889   29.465   0.9774   27.234   0.9711   54.260   0.9007   52.164   0.9308 2.096077 1.295256 
1 1 1    0   14   51 o   52.140   0.6232   27.205   0.6492   27.125   0.8976   27.293   0.9402   52.061   0.8620   52.219   0.9002 -0.1585312 1.246390 
1 1 1    0   14   52 f   56.794   0.5729   32.292   0.6503   32.569   0.9047   31.996   0.9352   57.047   0.7930   56.540   0.8270 0.5061455 1.145788 
1 1 1    0   14   53 o   60.792   0.5524   36.992   0.6715   37.006   0.9391   36.978   0.9605   60.804   0.7722   60.781   0.7902 0.2395630E-01 1.104852 
1 1 1    0   14   54 o   68.887   0.5576   47.416   0.7674   49.722   1.1148   45.340   1.0581   70.475   0.7909   67.298   0.7861 3.176788 1.115133 
1 1 1    0   14   55 o   34.297   0.7441   11.584   0.4824   12.417   0.8448   11.181   0.5876   35.183   1.2005   33.411   0.8793 1.772568 1.488126 
1 1 1    0   14   56 o   38.633   0.5075   14.991   0.3906   15.576   0.5359   14.328   0.5705   39.441   0.6794   37.824   0.7541 1.617859 1.015030 
1 1 1    0   14   57 o   55.931   0.4734   31.295   0.5291   32.071   0.7673   30.591   0.7306   56.591   0.6779   55.272   0.6609 1.319340 0.9468051 
1 1 1    0   14   58 o   37.475   0.5717   14.233   0.3760   14.404   0.4386   13.760   0.7304   37.928   0.5782   37.023   0.9864 0.9051895 1.143361 
1 1 1    0   14   59 o   32.107   0.3946   10.346   0.2483   10.431   0.3214   10.219   0.3912   32.277   0.4978   31.937   0.6125 0.3406506 0.7892978 
1 1 1    0   14   60 o   28.398   0.3781   8.1477   0.2112   8.5068   0.2785   7.6616   0.3241   29.146   0.4778   27.650   0.5861 1.495523 0.7561828 
1 1 1    0   14   61 o   14.026   0.5790   1.9956   0.1372   2.0116   0.1569   1.9437   0.2824   14.166   0.5538   13.886   1.0170 0.2802238 1.157962 
1 1 1    0   14   62 o   15.279   0.6636   2.3130   0.1915   2.4770   0.3356   2.2339   0.2332   15.655   1.0720   14.904   0.7823 0.7510071 1.327100 
1 1 1    0   14   63 o   19.451   0.4671   3.7783   0.1574   3.8539   0.3160   3.7533   0.1815   19.554   0.8079   19.348   0.4692 0.2063293 0.9342896 
1 1 1    0   14   64 o   30.632   0.2727   9.5675   0.1351   9.1242   0.2940   9.6863   0.1521   30.154   0.4875   31.109   0.2445 -0.9551773 0.5453960 
1 1 1    0   14   65 o   12.170   0.5783   1.6805   0.1032   1.2354   0.2362   1.7854   0.1147   11.001   1.0737   13.340   0.4299 -2.339070 1.156587 
1 1 1    0   14   66 o   24.494   0.2435   6.0858   0.0838   5.9169   0.2190   6.1148   0.0907   24.270   0.4511   24.719   0.1835 -0.4490929 0.4870352 
1 1 1    0   14   67 o   14.239   0.3257   2.1258   0.0626   1.9258   0.1682   2.1580   0.0675   13.800   0.6094   14.679   0.2299 -0.8783684 0.6513559 
1 1 1    0   14   68 o   7.7684   0.9594   0.6687   0.1411   0.5805   0.2192   0.7310   0.1843   7.1755   1.5707   8.3613   1.1021 -1.185718 1.918770 
1 1 1    0   14   69 o   16.678   0.3778   2.8217   0.1259   2.7724   0.1818   2.8669   0.1744   16.532   0.5500   16.825   0.5182 -0.2928181 0.7556393 
1 1 1    0   14   70 o   12.878   0.4342   1.6934   0.1116   1.7167   0.1637   1.6732   0.1526   12.953   0.6318   12.804   0.5958 0.1488094 0.8684293 
1 1 1    0   14   71 o   3.4787   0.9982   0.0871   0.1084   0.1013   0.1551   0.0735   0.1515   3.5720   1.4309   3.3855   1.3922 0.1864388 1.996437 
1 1 1    0   14   72 o   6.2060   0.7520   0.4287   0.0904   0.5147   0.1317   0.3522   0.1242   6.8905   0.9556   5.5215   1.1614 1.368963 1.503996 
1 1 1    0   14   73 o   3.0882   0.8870   0.0814   0.0855   0.0722   0.1265   0.0891   0.1160   3.0635   1.2675   3.1130   1.2411 -0.4947138E-01 1.773935 
1 1 1    0   14   74 o   12.040   0.3167   1.4822   0.0762   1.3872   0.1050   1.5877   0.1107   11.631   0.4513   12.448   0.4445 -0.8170643 0.6333812 
1 1 1    0   14   75 o   8.3986   0.4965   0.7893   0.0750   0.6407   0.1315   0.8608   0.0912   7.6599   0.8584   9.1372   0.4992 -1.477275 0.9929764 
1 1 1    0   14   76 o   2.5501   0.7654   0.0255   0.0693  -0.0098   0.1021   0.0556   0.0943   2.3789   1.0590   2.7213   1.1053 -0.3423569 1.530716 
1 1 1    0   14   77 o   3.2416   0.7728   0.1158   0.0603   0.1554   0.0889   0.0820   0.0821   3.6215   1.1168   2.8616   1.0686 0.7598574 1.545628 
1 1 1    0   14   78 o   3.7940   0.7115   0.1652   0.0555   0.2102   0.0823   0.1277   0.0752   4.2636   0.9847   3.3243   1.0273 0.9393857 1.423030 
1 1 1    0   14   79 o   2.2692   0.6750   0.0181   0.0516   0.0435   0.0806   0.0006   0.0671   2.5107   1.0210   2.0277   0.8831 0.4830782 1.349911 
1 1 1    0   14   80 o   2.4991   0.6757   0.0559   0.0468   0.0531   0.0715   0.0580   0.0620   2.5127   0.9823   2.4854   0.9283 0.2731705E-01 1.351480 
1 1 1    0   15    0 o  417.245   2.1620  1741.39   25.512  1741.39   25.512  1741.39   25.512  417.245   3.0575  417.245   3.0575 0.000000 0.000000 
1 1 1    0   15    1 o  148.868   1.6684  221.635   4.9672  220.480   6.9968  222.809   7.0529  148.477   2.3562  149.259   2.3626 -0.7821655 3.336724 
1 1 1    0   15    2 o  651.224   3.2307  4242.04   42.072  4202.28   58.869  4283.55   60.148  648.107   4.5416  654.341   4.5961 -6.233459 6.461442 
1 1 1    0   15    3 o  257.183   1.5158  661.385   7.7961  653.740   10.932  669.297   11.121  255.671   2.1380  258.695   2.1494 -3.023972 3.031654 
1 1 1    0   15    4 o  524.644   2.6394  2753.30   27.694  2755.10   39.196  2751.50   39.136  524.815   3.7342  524.473   3.7310 0.3425903 5.278712 
1 1 1    0   15    5 o  684.530   3.3864  4687.20   46.354  4730.01   66.234  4646.10   64.897  687.591   4.8164  681.469   4.7615 6.122559 6.772717 
1 1 1    0   15    6 o  328.424   2.2057  1079.99   14.383  1088.70   19.256  1069.00   21.631  329.927   2.9182  326.922   3.3083 3.005402 4.411484 
1 1 1    0   15    7 f  920.581   4.7063  8480.80   86.641  8421.12  121.514  8542.51  123.571  917.291   6.6235  923.871   6.6877 -6.580261 9.412524 
1 1 1    0   15    8 o  284.392   1.6792  808.811   9.5503  814.492   13.589  803.265   13.425  285.379   2.3808  283.405   2.3686 1.973602 3.358320 
1 1 1    0   15    9 o  300.588   1.8732  903.747   11.251  906.171   15.593  901.114   16.250  301.009   2.5901  300.166   2.7068 0.8426514 3.746346 
1 1 1    0   15   10 o  340.274   1.9584  1157.69   13.311  1164.24   19.343  1151.80   18.345  341.187   2.8347  339.362   2.7029 1.825439 3.916795 
1 1 1    0   15   11 o  647.581   3.4349  4196.44   44.468  4148.25   63.613  4242.49   62.186  643.940   4.9394  651.222   4.7746 -7.281616 6.869798 
1 1 1    0   15   12 o  310.794   1.9119  965.982   11.874  967.499   17.160  964.588   16.448  311.027   2.7586  310.560   2.6481 0.4667664 3.823890 
1 1 1    0   15   13 o  841.606   4.5208  7086.54   76.083  7151.06  108.695  7024.56  106.534  845.359   6.4289  837.854   6.3575 7.504211 9.041515 
1 1 1    0   15   14 o  146.461   1.7069  214.567   4.9871  215.068   6.8175  213.990   7.3142  146.646   2.3245  146.277   2.5001 0.3689117 3.413784 
1 1 1    0   15   15 o  275.537   1.7340  758.426   9.4709  752.928   12.563  765.664   14.415  274.383   2.2893  276.691   2.6049 -2.307281 3.467904 
1 1 1    0   15   16 o  186.472   1.5022  348.044   5.5691  350.560   7.4937  344.940   8.3233  187.226   2.0012  185.717   2.2408 1.508545 3.004386 
1 1 1    0   15   17 o   79.473   1.7189   63.222   2.7278   62.105   3.9520   64.237   3.7697   78.802   2.5075   80.144   2.3519 -1.341850 3.437867 
1 1 1    0   15   18 f  711.279   3.6559  5061.69   52.005  5037.52   73.096  5086.47   74.005  709.561   5.1508  712.997   5.1897 -3.436096 7.311893 
1 1 1    0   15   19 o  460.446   2.9670  2117.81   27.206  2154.06   40.539  2088.09   36.698  464.019   4.3683  456.874   4.0162 7.145599 5.933943 
1 1 1    0   15   20 o  649.097   3.2023  4215.21   41.570  4196.50   58.469  4234.33   59.115  647.642   4.5140  650.553   4.5434 -2.910461 6.404592 
1 1 1    0   15   21 o  402.518   2.3175  1620.67   18.654  1656.86   26.453  1584.86   26.310  406.990   3.2498  398.046   3.3050 8.943756 4.635098 
1 1 1    0   15   22 o  563.294   2.9943  3175.42   33.717  3206.24   47.082  3142.98   48.307  566.106   4.1584  560.483   4.3094 5.622559 5.988607 
1 1 1    0   15   23 o  431.996   2.2925  1866.45   19.804  1850.77   27.721  1882.79   28.302  430.144   3.2223  433.848   3.2617 -3.703949 4.584949 
1 1 1    0   15   24 o  243.796   1.5538  592.422   7.5172  610.142   11.439  578.954   9.9729  246.991   2.3157  240.600   2.0725 6.391556 3.107676 
1 1 1    0   15   25 o  284.458   1.8432  809.546   10.483  831.042   14.802  787.913   14.849  288.248   2.5676  280.667   2.6453 7.581146 3.686469 
1 1 1    0   15   26 o  195.390   1.3298  381.825   5.1965  381.448   7.3823  382.195   7.3162  195.295   1.8900  195.486   1.8713 -0.1915131 2.659686 
1 1 1    0   15   27 o  264.126   1.6726  697.974   8.8313  690.814   12.647  704.789   12.338  262.803   2.4061  265.450   2.3239 -2.646942 3.345149 
1 1 1    0   15   28 o   71.326   1.6992   51.038   2.4153   48.660   3.5155   53.164   3.3242   69.747   2.5202   72.905   2.2798 -3.158195 3.398347 
1 1 1    0   15   29 o  525.868   2.8669  2769.17   30.047  2750.08   44.301  2785.44   40.889  524.169   4.2259  527.567   3.8753 -3.397766 5.733720 
1 1 1    0   15   30 o  265.460   1.4805  704.234   7.8451  714.891   11.493  694.935   10.735  267.337   2.1495  263.583   2.0364 3.753723 2.960938 
1 1 1    0   15   31 o  214.011   1.4476  457.943   6.1944  468.846   8.8748  447.585   8.6500  216.494   2.0497  211.528   2.0446 4.965439 2.895118 
1 1 1    0   15   32 o  298.617   1.7094  892.678   10.168  897.581   13.796  886.847   15.045  299.522   2.3030  297.711   2.5267 1.811401 3.418795 
1 1 1    0   15   33 o  124.182   1.0136  154.204   2.5170  158.279   3.5891  150.261   3.5307  125.796   1.4265  122.568   1.4403 3.227615 2.027195 
1 1 1    0   15   34 o  156.185   1.0456  244.001   3.2661  247.126   4.6250  240.892   4.6128  157.182   1.4712  155.187   1.4862 1.995560 2.091255 
1 1 1    0   15   35 o   81.785   1.0304   67.035   1.6625   67.699   2.1847   66.120   2.5624   82.269   1.3278   81.300   1.5759 0.9690018 2.060702 
1 1 1    0   15   36 o   81.309   1.0129   66.015   1.6344   67.073   2.4793   65.202   2.1736   81.883   1.5139   80.736   1.3461 1.147491 2.025841 
1 1 1    0   15   37 o  270.426   1.5203  731.708   8.2205  741.343   11.780  722.565   11.477  272.159   2.1643  268.693   2.1356 3.465851 3.040550 
1 1 1    0   15   38 o   53.795   0.9704   28.530   1.0050   27.465   1.2501   30.477   1.6898   52.399   1.1928   55.191   1.5309 -2.792488 1.940744 
1 1 1    0   15   39 o   90.851   1.0223   82.431   1.8494   84.172   2.7607   81.014   2.4909   91.718   1.5050   89.985   1.3840 1.732536 2.044632 
1 1 1    0   15   40 o   20.028   2.8783   4.1752   1.1127   4.1046   1.5586   4.2486   1.5890   19.851   4.0659   20.205   4.0751 -0.3540554 5.756567 
1 1 1    0   15   41 o   44.437   1.4034   19.863   1.2413   18.441   1.8017   21.149   1.7127   42.912   2.0993   45.961   1.8631 -3.049683 2.806817 
1 1 1    0   15   42 o   32.374   1.5512   10.495   1.0041   10.227   1.4027   10.776   1.4381   31.951   2.1951   32.798   2.1923 -0.8470497 3.102366 
1 1 1    0   15   43 o   86.091   0.8455   74.183   1.4554   75.462   2.0466   72.875   2.0701   86.843   1.1784   85.340   1.2129 1.503151 1.691016 
1 1 1    0   15   44 o  111.391   0.8158  124.137   1.8162  123.636   2.5211  124.677   2.6186  111.158   1.1340  111.623   1.1730 -0.4645157 1.631524 
1 1 1    0   15   45 o   82.611   0.7784   68.393   1.2832   70.019   1.7684   66.585   1.8647   83.652   1.0570   81.571   1.1430 2.081314 1.556836 
1 1 1    0   15   46 o   15.844   2.2638   2.6211   0.6927   2.7208   0.9611   2.5133   0.9991   16.184   3.0802   15.504   3.3185 0.6802979 4.527683 
1 1 1    0   15   47 o   66.418   0.7116   44.159   0.9449   44.744   1.3228   43.549   1.3503   66.868   0.9891   65.968   1.0234 0.9006348 1.423298 
1 1 1    0   15   48 o   24.290   1.2744   5.8748   0.6169   5.3227   0.8347   6.5395   0.9159   23.041   1.8114   25.540   1.7931 -2.498896 2.548749 
1 1 1    0   15   49 o   10.734   2.2383   1.0505   0.5856   1.9687   0.8305   0.1427   0.8258   13.701   3.1023   7.7679   3.2273 5.932968 4.476585 
1 1 1    0   15   50 o   60.836   0.6407   37.048   0.7794   36.780   1.1113   37.308   1.0932   60.619   0.9167   61.054   0.8953 -0.4349937 1.281332 
1 1 1    0   15   51 o   54.811   0.6179   30.069   0.6773   30.285   0.9607   29.856   0.9551   55.006   0.8732   54.616   0.8744 0.3904877 1.235766 
1 1 1    0   15   52 o   27.290   0.8667   7.4805   0.4720   7.8415   0.6569   7.0954   0.6785   27.975   1.1741   26.606   1.2751 1.368967 1.733376 
1 1 1    0   15   53 o   50.909   0.5746   25.917   0.5847   26.967   0.8438   24.946   0.8110   51.901   0.8129   49.918   0.8123 1.982628 1.149189 
1 1 1    0   15   54 o   39.081   0.5856   15.283   0.4575   14.971   0.6350   15.620   0.6597   38.667   0.8211   39.494   0.8352 -0.8272896 1.171200 
1 1 1    0   15   55 o   33.535   0.6031   11.243   0.4018   11.068   0.5360   11.467   0.6069   33.241   0.8063   33.828   0.8970 -0.5863724 1.206131 
1 1 1    0   15   56 o   58.719   0.5314   34.540   0.6235   36.508   0.8873   32.620   0.8763   60.374   0.7348   57.064   0.7678 3.309780 1.062776 
1 1 1    0   15   57 o   36.898   0.6225   13.580   0.3782   13.524   0.4268   13.781   0.8160   36.753   0.5806   37.043   1.1014 -0.2900887 1.245060 
1 1 1    0   15   58 o   48.353   0.4619   23.431   0.4465   23.584   0.6249   23.271   0.6383   48.516   0.6440   48.190   0.6622 0.3264084 0.9237059 
1 1 1    0   15   59 o   4.2327   1.3343  -0.1588   0.2375   0.0108   0.3162  -0.3786   0.3599   4.6100   1.9600   3.8554   1.8111 0.7546058 2.668597 
1 1 1    0   15   60 o   10.975   0.8733   1.2284   0.1845   1.2584   0.2329   1.1779   0.3021   11.174   1.0422   10.777   1.4017 0.3969936 1.746683 
1 1 1    0   15   61 o   7.9228   1.1199   0.6699   0.1671   0.7132   0.2098   0.5949   0.2765   8.3883   1.2503   7.4574   1.8583 0.9309125 2.239726 
1 1 1    0   15   62 o   10.762   0.6316   1.1614   0.1275   1.1486   0.1550   1.1881   0.2242   10.687   0.7254   10.837   1.0343 -0.1503458 1.263289 
1 1 1    0   15   63 o   30.812   0.2390   9.4829   0.1467   9.7804   0.2190   9.2410   0.1975   31.247   0.3504   30.377   0.3251 0.8703957 0.4779743 
1 1 1    0   15   64 o   12.840   0.5347   1.6910   0.1218   1.6053   0.2313   1.7238   0.1433   12.583   0.9191   13.097   0.5469 -0.5145979 1.069461 
1 1 1    0   15   65 o   26.092   0.2776   7.1312   0.1013   6.4112   0.2608   7.2593   0.1100   25.253   0.5163   26.932   0.2042 -1.679066 0.5552410 
1 1 1    0   15   66 o   21.982   0.2441   5.0349   0.0770   4.5813   0.1927   5.1211   0.0840   21.346   0.4515   22.619   0.1857 -1.273659 0.4881797 
1 1 1    0   15   67 o   8.9939   0.5113   0.8327   0.0529   0.8112   0.1731   0.8350   0.0556   8.8644   0.9762   9.1233   0.3046 -0.2588463 1.022569 
1 1 1    0   15   68 o   5.1333   1.1447   0.2982   0.1337   0.2320   0.2003   0.3513   0.1795   4.7164   1.6801   5.5501   1.5552 -0.8336949 2.289455 
1 1 1    0   15   69 o   8.0639   0.7865   0.6950   0.1264   0.7488   0.1772   0.6393   0.1803   8.4080   1.0536   7.7198   1.1680 0.6881542 1.572978 
1 1 1    0   15   70 o   8.5308   0.6403   0.7625   0.1085   0.7929   0.1647   0.7392   0.1441   8.6585   0.9510   8.4031   0.8575 0.2553644 1.280516 
1 1 1    0   15   71 o   13.269   0.3802   1.7994   0.1005   1.8246   0.1493   1.7784   0.1360   13.342   0.5593   13.196   0.5152 0.1456451 0.7604261 
1 1 1    0   15   72 o   4.2413   0.9784   0.2187   0.0953   0.2558   0.1418   0.1882   0.1287   4.5178   1.4139   3.9647   1.3526 0.5531359 1.956713 
1 1 1    0   15   73 o   3.9052   0.8902   0.1849   0.0863   0.0852   0.1280   0.2678   0.1168   3.1472   1.2846   4.6632   1.2329 -1.516009 1.780490 
1 1 1    0   15   74 o   9.1762   0.4707   0.9019   0.0837   0.9528   0.1080   0.8254   0.1324   9.5729   0.5639   8.7794   0.7539 0.7935486 0.9414341 
1 1 1    0   15   75 o   3.3526   0.8406   0.1253   0.0708   0.1537   0.1046   0.1013   0.0962   3.5993   1.2196   3.1058   1.1572 0.4935195 1.681195 
1 1 1    0   15   76 f   3.9018   0.7658   0.1824   0.0628   0.1475   0.0924   0.2123   0.0856   3.5373   1.1458   4.2663   1.0162 -0.7290533 1.531534 
1 1 1    0   15   77 o   3.5596   0.7156   0.1451   0.0542   0.1868   0.0798   0.1093   0.0739   4.0064   0.9987   3.1128   1.0251 0.8935809 1.431204 
1 1 1    0   15   78 o   2.7002   0.6969   0.0731   0.0489   0.0779   0.0722   0.0690   0.0663   2.7649   1.0064   2.6356   0.9642 0.1293130 1.393701 
1 1 1    0   15   79 f   4.7064   0.4346   0.2288   0.0405   0.2543   0.0628   0.2107   0.0530   4.9194   0.6383   4.4935   0.5900 0.4258823 0.8692722 
1 1 1    0   16    0 f  752.446   4.2901  5664.67   91.290  5664.67   91.290  5664.67   91.290  752.446   6.0671  752.446   6.0671 0.000000 0.000000 
1 1 1    0   16    1 o  688.883   3.4886  4742.80   47.951  4814.83   70.517  4680.85   65.398  693.734   5.0824  684.031   4.7804 9.702698 6.977293 
1 1 1    0   16    2 f  497.371   2.7689  2472.04   27.377  2495.97   41.124  2452.99   36.689  499.523   4.1163  495.218   3.7044 4.304962 5.537737 
1 1 1    0   16    3 o  564.239   3.2533  3184.53   36.710  3204.99   52.329  3164.71   51.512  566.023   4.6225  562.456   4.5792 3.566162 6.506644 
1 1 1    0   16    4 o  580.277   3.0976  3367.15   35.893  3348.16   49.322  3388.52   52.331  578.544   4.2626  582.011   4.4957 -3.466980 6.195270 
1 1 1    0   16    5 o  317.733   1.7470  1009.63   11.102  1013.01   15.742  1006.29   15.659  318.262   2.4731  317.205   2.4682 1.056458 3.494040 
1 1 1    0   16    6 o  633.115   3.1424  4008.56   39.781  4055.92   57.017  3963.65   55.529  636.756   4.4772  629.474   4.4108 7.281860 6.284894 
1 1 1    0   16    7 o  244.999   1.9204  601.223   9.3237  593.471   14.131  607.199   12.408  243.596   2.9004  246.401   2.5178 -2.805481 3.840834 
1 1 1    0   16    8 o  719.847   3.5515  5183.91   51.131  5184.11   72.299  5183.71   72.321  719.861   5.0217  719.833   5.0235 0.2807617E-01 7.103006 
1 1 1    0   16    9 o  703.502   3.4722  4950.99   48.854  4936.87   68.870  4965.30   69.312  702.493   4.9019  704.511   4.9191 -2.018555 6.944496 
1 1 1    0   16   10 o  402.224   2.5415  1618.01   20.444  1606.00   28.689  1630.40   29.139  400.707   3.5798  403.740   3.6087 -3.032288 5.083082 
1 1 1    0   16   11 o  332.110   1.8737  1102.93   12.444  1093.15   17.435  1113.09   17.767  330.609   2.6368  333.611   2.6629 -3.001648 3.747461 
1 1 1    0   16   12 o  461.181   2.4524  2127.17   22.619  2115.04   31.781  2139.61   32.200  459.849   3.4555  462.513   3.4810 -2.663177 4.904876 
1 1 1    0   16   13 o  191.032   1.4793  364.857   5.6248  366.018   8.3805  363.906   7.5878  191.308   2.1903  190.757   1.9889 0.5513611 2.958559 
1 1 1    0   16   14 o  528.560   2.8427  2794.42   30.008  2791.43   41.344  2797.75   43.623  528.266   3.9132  528.855   4.1243 -0.5888672 5.685331 
1 1 1    0   16   15 o  410.621   2.2153  1686.21   18.191  1700.68   25.945  1672.22   25.513  412.353   3.1460  408.889   3.1199 3.463501 4.430658 
1 1 1    0   16   16 o  172.041   1.3690  295.981   4.7103  293.855   6.6192  298.162   6.7044  171.415   1.9307  172.667   1.9414 -1.251541 2.738046 
1 1 1    0   16   17 o  221.470   1.8271  488.990   7.8649  483.985   9.9806  497.190   12.775  219.984   2.2685  222.956   2.8649 -2.972855 3.654266 
1 1 1    0   16   18 f  619.463   3.0670  3838.33   37.991  3877.26   54.364  3801.17   53.112  622.530   4.3664  616.395   4.3083 6.134888 6.134051 
1 1 1    0   16   19 o  498.504   2.7355  2485.53   27.269  2460.58   38.143  2511.60   38.998  495.948   3.8455  501.060   3.8916 -5.112183 5.471024 
1 1 1    0   16   20 o  672.890   3.4663  4530.14   46.643  4565.90   66.570  4495.66   65.374  675.495   4.9275  670.284   4.8766 5.211182 6.932590 
1 1 1    0   16   21 o  277.015   1.6605  766.637   9.1818  754.536   12.555  780.552   13.463  274.669   2.2854  279.362   2.4096 -4.692841 3.321034 
1 1 1    0   16   22 o   54.756   2.9889   30.075   3.2516   25.844   4.5579   34.460   4.6402   50.822   4.4841   58.690   3.9532 -7.867332 5.977897 
1 1 1    0   16   23 o  245.501   1.9107  602.505   9.2957  605.328   14.152  600.364   12.328  246.003   2.8764  244.999   2.5160 1.003494 3.821486 
1 1 1    0   16   24 o  182.642   1.4758  333.762   5.3885  339.988   7.5592  327.329   7.6834  184.375   2.0500  180.909   2.1235 3.465851 2.951579 
1 1 1    0   16   25 o  250.243   1.7331  626.401   8.6704  624.786   12.430  627.932   12.100  249.928   2.4867  250.558   2.4146 -0.6300964 3.466165 
1 1 1    0   16   26 o  519.398   2.7006  2699.39   28.053  2691.25   39.512  2707.66   39.835  518.610   3.8094  520.187   3.8289 -1.576965 5.401129 
1 1 1    0   16   27 o  239.913   1.5846  575.827   7.5835  577.161   10.363  574.290   11.127  240.215   2.1571  239.612   2.3218 0.6025696 3.169205 
1 1 1    0   16   28 o  175.405   2.0675  309.802   7.0059  315.737   8.8752  299.989   11.412  177.659   2.4978  173.150   3.2954 4.509201 4.135077 
1 1 1    0   16   29 o  394.171   2.3820  1550.34   18.688  1599.19   28.014  1511.17   25.084  399.737   3.5041  388.604   3.2275 11.13306 4.763953 
1 1 1    0   16   30 o   43.482   2.3660   18.937   2.0538   17.504   2.8888   20.401   2.9205   41.817   3.4541   45.148   3.2344 -3.331810 4.732008 
1 1 1    0   16   31 o   80.702   1.3293   65.122   2.1451   66.806   3.0702   63.516   2.9983   81.721   1.8785   79.683   1.8814 2.038078 2.658620 
1 1 1    0   16   32 o  227.305   1.6001  516.839   7.2549  518.516   10.663  515.394   9.8998  227.644   2.3420  226.966   2.1809 0.6777496 3.200165 
1 1 1    0   16   33 f  158.549   1.1889  251.496   3.7691  257.053   5.3292  245.934   5.3315  160.302   1.6622  156.795   1.7002 3.506683 2.377716 
1 1 1    0   16   34 o  100.897   1.1776  101.842   2.3762  101.239   3.3564  102.448   3.3646  100.597   1.6682  101.196   1.6624 -0.5990372 2.355124 
1 1 1    0   16   35 o   61.485   1.5071   37.611   1.8461   40.295   2.7627   35.446   2.4814   63.454   2.1769   59.515   2.0847 3.938637 3.014108 
1 1 1    0   16   36 o  230.165   1.3913  529.181   6.3664  521.601   8.5212  538.759   9.5780  228.311   1.8661  232.019   2.0641 -3.707947 2.782595 
1 1 1    0   16   37 o  134.543   0.9498  181.061   2.5553  185.478   3.6381  176.759   3.5899  136.163   1.3359  132.923   1.3504 3.239410 1.899550 
1 1 1    0   16   38 o   86.737   0.8384   75.339   1.4515   76.633   2.0006   73.901   2.1091   87.525   1.1429   85.948   1.2269 1.576584 1.676775 
1 1 1    0   16   39 o  124.369   0.8539  154.693   2.1230  156.337   3.0561  153.160   2.9513  125.007   1.2224  123.732   1.1926 1.275246 1.707789 
1 1 1    0   16   40 o  113.853   0.7984  129.517   1.8082  128.148   2.4285  131.220   2.7089  113.181   1.0728  114.525   1.1827 -1.343773 1.596756 
1 1 1    0   16   41 f  101.208   0.8684  102.405   1.7565  100.420   2.4298  104.578   2.5422  100.182   1.2127  102.233   1.2433 -2.051346 1.736803 
1 1 1    0   16   42 o  135.792   0.9167  184.536   2.4895  185.466   3.5071  183.591   3.5344  136.137   1.2881  135.447   1.3047 0.6909943 1.833418 
1 1 1    0   16   43 o   67.930   0.8890   46.174   1.2058   46.257   1.7580   46.100   1.6570   67.986   1.2929   67.873   1.2207 0.1125031 1.778084 
1 1 1    0   16   44 o   29.172   1.4667   8.5371   0.8538   9.2408   1.2132   7.8464   1.2019   30.366   1.9976   27.977   2.1481 2.389256 2.933349 
1 1 1    0   16   45 o   53.970   0.8768   29.156   0.9462   29.940   1.3413   28.380   1.3350   54.692   1.2262   53.248   1.2536 1.444736 1.753600 
1 1 1    0   16   46 o   83.838   0.7482   70.345   1.2545   71.471   1.7746   69.220   1.7737   84.509   1.0499   83.166   1.0663 1.342682 1.496486 
1 1 1    0   16   47 o   61.454   0.7450   37.789   0.9155   38.655   1.3060   36.952   1.2838   62.146   1.0508   60.762   1.0564 1.384754 1.490021 
1 1 1    0   16   48 o   83.000   0.7078   68.957   1.1747   70.529   1.6636   67.394   1.6589   83.944   0.9909   82.056   1.0109 1.888420 1.415511 
1 1 1    0   16   49 o   64.023   0.6996   41.065   0.8951   39.784   1.2777   42.300   1.2544   63.040   1.0134   65.006   0.9648 -1.966156 1.399208 
1 1 1    0   16   50 o   90.513   0.7161   82.038   1.2960   82.563   1.8135   81.489   1.8528   90.811   0.9985   90.215   1.0269 0.5955811 1.432298 
1 1 1    0   16   51 o   88.024   0.6834   77.583   1.2031   77.615   1.6922   77.549   1.7108   88.043   0.9610   88.005   0.9720 0.3862762E-01 1.366872 
1 1 1    0   16   52 o   56.861   0.6114   32.358   0.6951   31.229   0.9731   33.534   0.9933   55.848   0.8712   57.873   0.8582 -2.025211 1.222868 
1 1 1    0   16   53 o   41.761   0.6339   17.449   0.5290   18.422   0.7603   16.537   0.7366   42.889   0.8864   40.634   0.9064 2.254803 1.267782 
1 1 1    0   16   54 o   30.305   0.9245   8.9702   0.5064   9.8088   0.9665   8.6528   0.5946   31.230   1.5474   29.380   1.0119 1.849970 1.848939 
1 1 1    0   16   55 o   30.117   0.6221   9.1273   0.3730   9.6027   0.5127   8.5925   0.5438   30.958   0.8280   29.277   0.9287 1.681152 1.244223 
1 1 1    0   16   56 o   40.555   0.4740   16.483   0.3840   16.748   0.5331   16.197   0.5536   40.895   0.6518   40.214   0.6883 0.6818581 0.9479698 
1 1 1    0   16   57 o   22.968   0.9300   5.3243   0.4227   5.3788   0.5606   5.2525   0.6437   23.117   1.2125   22.818   1.4105 0.2989349 1.859982 
1 1 1    0   16   58 o   24.134   0.4799   5.8712   0.2172   5.9331   0.2654   5.7454   0.3780   24.339   0.5453   23.930   0.7898 0.4088154 0.9597361 
1 1 1    0   16   59 o   10.509   0.9791   1.1109   0.1997   1.0871   0.2522   1.1508   0.3268   10.375   1.2152   10.643   1.5354 -0.2681360 1.958120 
1 1 1    0   16   60 o   14.160   0.6370   1.9740   0.1737   1.8633   0.2154   2.1799   0.2937   13.616   0.7910   14.705   0.9987 -1.088980 1.274026 
1 1 1    0   16   61 o   25.237   0.3098   6.5544   0.1486   7.0050   0.1872   5.7862   0.2444   26.451   0.3538   24.024   0.5086 2.426798 0.6195241 
1 1 1    0   16   62 f   17.501   0.3353   3.2299   0.0937   3.3441   0.1057   2.8106   0.2024   18.277   0.2890   16.725   0.6052 1.551647 0.6706490 
1 1 1    0   16   63 o   5.7410   1.0966   0.3569   0.1282   0.3831   0.1659   0.3181   0.2021   5.9840   1.4081   5.4980   1.6815 0.4859762 2.193254 
1 1 1    0   16   64 o   14.200   0.5283   2.1958   0.1262   1.7378   0.2462   2.3590   0.1470   13.074   0.9416   15.326   0.4794 -2.252336 1.056656 
1 1 1    0   16   65 o   13.299   0.4622   1.8587   0.0950   1.6725   0.2157   1.9035   0.1058   12.826   0.8407   13.773   0.3841 -0.9469080 0.9243014 
1 1 1    0   16   66 o   14.494   0.3722   2.1905   0.0782   2.0150   0.1936   2.2247   0.0855   14.091   0.6869   14.896   0.2870 -0.8050613 0.7444448 
1 1 1    0   16   67 o   10.965   0.4423   1.4222   0.0588   0.9779   0.1651   1.4867   0.0629   9.7536   0.8461   12.177   0.2582 -2.423619 0.8846238 
1 1 1    0   16   68 o   6.8505   1.1082   0.5449   0.1483   0.5738   0.2018   0.5110   0.2188   7.1053   1.4696   6.5957   1.6591 0.5095992 2.216388 
1 1 1    0   16   69 o   4.3361   1.1786   0.1838   0.1421   0.1818   0.1847   0.1866   0.2224   4.2531   1.5995   4.4192   1.7316 -0.1660357 2.357295 
1 1 1    0   16   70 o   10.425   0.5239   1.1292   0.1092   1.1225   0.1533   1.1362   0.1557   10.395   0.7371   10.454   0.7447 -0.5879402E-01 1.047838 
1 1 1    0   16   71 f   6.2295   0.8091   0.4404   0.0986   0.4745   0.1420   0.4085   0.1371   6.5331   1.0866   5.9258   1.1991 0.6073380 1.618213 
1 1 1    0   16   72 o   3.9865   0.9339   0.1956   0.0910   0.1208   0.1322   0.2631   0.1255   3.4008   1.3345   4.5722   1.3067 -1.171366 1.867724 
1 1 1    0   16   73 o   10.163   0.3852   1.0732   0.0781   1.0050   0.1114   1.1392   0.1096   9.8304   0.5665   10.496   0.5223 -0.6659555 0.7704866 
1 1 1    0   16   74 o   3.1761   0.8288   0.1023   0.0734   0.0399   0.1070   0.1577   0.1008   2.7154   1.1466   3.6369   1.1970 -0.9214985 1.657559 
1 1 1    0   16   75 f   5.3788   0.6205   0.3244   0.0636   0.2950   0.0975   0.3462   0.0839   5.0638   0.9983   5.6939   0.7372 -0.6301141 1.241021 
1 1 1    0   16   76 o   2.8303   0.7733   0.0745   0.0621   0.0812   0.0918   0.0688   0.0843   2.9077   1.1180   2.7529   1.0685 0.1547840 1.546537 
1 1 1    0   16   77 o   5.1015   0.5527   0.2739   0.0535   0.3807   0.0834   0.1991   0.0698   5.9918   0.6962   4.2111   0.8586 1.780739 1.105401 
1 1 1    0   16   78 o   2.4279   0.6943   0.0412   0.0522   0.0271   0.0807   0.0514   0.0685   2.3855   1.0012   2.4703   0.9621 -0.8486986E-01 1.388551 
1 1 1    0   16   79 o   3.0359   0.6502   0.1040   0.0429   0.1061   0.0612   0.1020   0.0601   3.0629   0.9228   3.0089   0.9163 0.5401301E-01 1.300468 
1 1 1    0   17    0 o  689.087   4.8415  4751.61   94.342  4751.61   94.342  4751.61   94.342  689.087   6.8469  689.087   6.8469 0.000000 0.000000 
1 1 1    0   17    1 o  1061.31   5.1798 11271.94  109.934 11182.32  154.073 11364.89  156.906  1057.01   7.2881  1065.60   7.3623 -8.584595 10.35960 
1 1 1    0   17    2 o  575.120   2.8798  3308.15   33.122  3333.91   47.235  3283.23   46.457  577.322   4.0909  572.919   4.0545 4.402954 5.759698 
1 1 1    0   17    3 o  792.937   3.8999  6290.48   61.846  6306.44   87.734  6274.71   87.195  793.936   5.5253  791.937   5.5052 1.998413 7.799719 
1 1 1    0   17    4 o  302.770   1.9828  916.723   11.981  915.470   16.413  918.152   17.530  302.549   2.7125  302.990   2.8929 -0.4403992 3.965674 
1 1 1    0   17    5 o  378.653   1.9988  1433.86   15.136  1443.23   21.544  1424.73   21.270  379.874   2.8357  377.432   2.8177 2.441895 3.997568 
1 1 1    0   17    6 o  433.638   2.2292  1880.67   19.333  1887.56   27.457  1873.90   27.226  434.424   3.1602  432.851   3.1449 1.573456 4.458373 
1 1 1    0   17    7 f  233.239   1.4498  543.836   6.7616  534.771   9.4389  553.390   9.6909  231.243   2.0409  235.234   2.0598 -3.990982 2.899689 
1 1 1    0   17    8 o  452.636   2.3157  2048.65   20.959  2072.96   30.016  2025.51   29.279  455.256   3.2966  450.016   3.2531 5.240051 4.631442 
1 1 1    0   17    9 o  594.061   2.9634  3530.16   35.209  3530.64   49.828  3529.69   49.758  594.100   4.1936  594.021   4.1882 0.7885742E-01 5.926856 
1 1 1    0   17   10 o  654.503   3.4018  4288.08   44.391  4252.50   65.275  4318.68   60.547  651.965   5.0060  657.041   4.6076 -5.076294 6.803687 
1 1 1    0   17   11 o  255.521   1.6095  652.662   8.2134  658.554   11.967  647.414   11.294  256.610   2.3317  254.432   2.2194 2.178497 3.219049 
1 1 1    0   17   12 o  357.157   1.9377  1275.87   13.832  1277.60   19.222  1274.01   19.920  357.409   2.6890  356.905   2.7906 0.5041809 3.875345 
1 1 1    0   17   13 o  470.890   3.1774  2213.85   29.506  2244.85   45.862  2191.95   38.541  473.681   4.8410  468.098   4.1167 5.582550 6.354767 
1 1 1    0   17   14 o  243.010   2.2189  589.493   10.359  594.891   17.280  586.464   12.943  243.869   3.5428  242.151   2.6725 1.718719 4.437724 
1 1 1    0   17   15 o   60.700   2.3765   36.916   2.8795   38.108   3.9918   35.622   4.1576   61.724   3.2336   59.675   3.4835 2.048752 4.752989 
1 1 1    0   17   16 o  373.037   2.0491  1391.86   15.288  1392.63   21.624  1391.10   21.617  373.139   2.8976  372.934   2.8983 0.2051086 4.098264 
1 1 1    0   17   17 o  316.992   2.5853  1006.12   16.325  994.482   24.116  1015.96   22.179  315.293   3.8244  318.691   3.4797 -3.397675 5.170565 
1 1 1    0   17   18 o  187.185   1.4812  350.278   5.5111  351.742   8.2720  349.109   7.3901  187.536   2.2054  186.835   1.9777 0.7007751 2.962317 
1 1 1    0   17   19 o  214.764   1.5640  461.322   6.7111  460.802   9.7077  461.797   9.2880  214.648   2.2613  214.881   2.1612 -0.2330475 3.127985 
1 1 1    0   17   20 f  255.642   1.7860  654.003   9.1238  643.703   13.112  663.672   12.704  253.689   2.5842  257.596   2.4659 -3.907104 3.571919 
1 1 1    0   17   21 o  282.616   2.0079  798.693   11.316  796.112   15.408  801.715   16.672  282.123   2.7308  283.108   2.9444 -0.9858398 4.015781 
1 1 1    0   17   22 o  128.233   1.6972  165.560   4.2127  168.954   5.3542  160.045   6.8255  129.973   2.0597  126.494   2.6980 3.479294 3.394333 
1 1 1    0   17   23 o  248.680   1.4843  618.197   7.3687  613.375   10.102  623.680   10.772  247.645   2.0396  249.714   2.1569 -2.069275 2.968539 
1 1 1    0   17   24 o  389.014   2.0914  1514.07   16.214  1511.46   23.947  1516.28   22.033  388.698   3.0803  389.330   2.8296 -0.6311035 4.182748 
1 1 1    0   17   25 o  454.994   2.7138  2071.39   24.647  2075.40   36.010  2067.86   33.807  455.399   3.9537  454.590   3.7184 0.8088379 5.427552 
1 1 1    0   17   26 o  294.465   1.7027  866.985   10.008  861.482   13.714  873.253   14.639  293.468   2.3366  295.461   2.4772 -1.992859 3.405342 
1 1 1    0   17   27 o  301.378   1.8142  908.340   10.912  903.971   14.938  913.339   15.979  300.605   2.4847  302.151   2.6441 -1.546204 3.628354 
1 1 1    0   17   28 o  219.351   1.6219  483.524   7.0701  504.381   9.6021  458.827   10.449  224.546   2.1381  214.155   2.4395 10.39085 3.243878 
1 1 1    0   17   29 o  299.173   1.9929  894.543   11.884  909.130   17.608  882.340   16.105  301.402   2.9210  296.944   2.7118 4.458191 3.985707 
1 1 1    0   17   30 o  407.523   2.3691  1662.37   19.308  1678.88   27.540  1646.42   27.076  409.510   3.3626  405.536   3.3383 3.974182 4.738254 
1 1 1    0   17   31 o  209.278   1.6629  435.709   6.7479  448.432   11.059  428.161   8.5173  211.683   2.6120  206.873   2.0586 4.810623 3.325743 
1 1 1    0   17   32 o  156.831   1.2840  246.503   3.9787  248.966   5.2489  243.176   6.1000  157.759   1.6636  155.903   1.9563 1.855637 2.568029 
1 1 1    0   17   33 o  185.516   1.2082  344.455   4.4806  349.660   6.2652  339.007   6.4103  186.953   1.6756  184.079   1.7412 2.873184 2.416481 
1 1 1    0   17   34 f   92.512   0.9849   85.409   1.8196   89.274   2.6636   82.027   2.4915   94.469   1.4098   90.555   1.3757 3.914612 1.969769 
1 1 1    0   17   35 o   76.918   1.0413   59.222   1.5978   59.685   2.1878   58.694   2.3389   77.241   1.4162   76.595   1.5268 0.6457825 2.082505 
1 1 1    0   17   36 o  287.900   1.6263  830.212   9.3178  833.131   12.578  826.663   13.871  288.479   2.1801  287.321   2.4138 1.158203 3.252625 
1 1 1    0   17   37 o   74.420   0.9317   55.776   1.3666   57.768   1.8047   53.099   2.0923   75.991   1.1874   72.849   1.4360 3.142097 1.863380 
1 1 1    0   17   38 o   24.529   1.8616   6.1071   0.8998   6.6287   1.2083   5.4578   1.3482   25.725   2.3485   23.333   2.8891 2.392237 3.723215 
1 1 1    0   17   39 o   64.491   0.8292   41.638   1.0685   42.395   1.4873   40.831   1.5360   65.097   1.1424   63.884   1.2022 1.213871 1.658403 
1 1 1    0   17   40 o   55.962   0.8110   31.252   0.9025   30.602   1.2076   32.074   1.3584   55.307   1.0918   56.618   1.1996 -1.311451 1.622057 
1 1 1    0   17   41 o  123.402   0.8343  152.376   2.0591  153.714   2.9106  151.037   2.9135  123.945   1.1742  122.860   1.1857 1.084648 1.668692 
1 1 1    0   17   42 o   15.172   2.8838   2.1573   0.9989   0.6010   1.3513   4.0323   1.4832   10.671   4.2414   19.674   3.9083 -9.002965 5.767554 
1 1 1    0   17   43 o   49.210   1.1219   24.295   1.1015   26.104   1.5527   22.462   1.5629   51.060   1.5204   47.360   1.6500 3.700424 2.243708 
1 1 1    0   17   44 o   64.117   0.9210   41.162   1.1799   41.396   1.6356   40.908   1.7039   64.309   1.2717   63.925   1.3327 0.3831291 1.842061 
1 1 1    0   17   45 o  159.942   1.1034  256.196   3.5269  255.288   4.8881  257.183   5.0938  159.651   1.5309  160.233   1.5895 -0.5814514 2.206805 
1 1 1    0   17   46 o   57.698   0.8789   33.294   1.0131   34.069   1.4740   32.600   1.3948   58.333   1.2634   57.063   1.2222 1.269825 1.757827 
1 1 1    0   17   47 o   82.085   0.7883   67.473   1.2928   67.017   1.8678   67.892   1.7912   81.817   1.1414   82.353   1.0875 -0.5366592 1.576574 
1 1 1    0   17   48 o   65.224   0.7649   42.613   0.9974   41.634   1.4212   43.562   1.4001   64.484   1.1019   65.964   1.0612 -1.479538 1.529871 
1 1 1    0   17   49 o   54.539   0.7336   29.776   0.8001   29.457   1.1192   30.108   1.1442   54.241   1.0317   54.836   1.0433 -0.5954819 1.467292 
1 1 1    0   17   50 o   43.480   0.7441   18.954   0.6463   18.332   0.9263   19.543   0.9023   42.783   1.0826   44.177   1.0213 -1.394039 1.488256 
1 1 1    0   17   51 o   53.830   0.6667   29.020   0.7165   28.994   1.0453   29.042   0.9840   53.805   0.9714   53.854   0.9136 -0.4922867E-01 1.333495 
1 1 1    0   17   52 o   14.971   1.5369   2.2628   0.4590   2.4656   0.6527   2.0643   0.6456   15.640   2.0865   14.301   2.2572 1.339132 3.073804 
1 1 1    0   17   53 o   31.040   0.8130   9.7145   0.4890   9.4540   0.7913   9.8755   0.6220   30.689   1.2893   31.390   0.9907 -0.7008610 1.625956 
1 1 1    0   17   54 o   11.665   1.6114   1.4193   0.3661   1.0040   0.5096   1.8626   0.5265   9.7540   2.5742   13.576   1.9389 -3.822412 3.222722 
1 1 1    0   17   55 o   70.632   0.5152   49.953   0.7277   51.056   1.0415   48.902   1.0171   71.393   0.7294   69.871   0.7278 1.521713 1.030436 
1 1 1    0   17   56 o   48.597   0.5457   23.518   0.5018   23.201   0.6147   24.153   0.8686   48.127   0.6386   49.067   0.8852 -0.9399300 1.091485 
1 1 1    0   17   57 o   10.378   1.2932   1.1249   0.2582   1.1931   0.3437   1.0366   0.3912   10.854   1.5832   9.9012   2.0452 0.9530630 2.586371 
1 1 1    0   17   58 o   14.909   0.7688   2.2144   0.2268   2.0814   0.2962   2.4029   0.3526   14.379   1.0298   15.438   1.1419 -1.058973 1.537661 
1 1 1    0   17   59 o   15.845   0.6198   2.4999   0.1911   2.4182   0.2420   2.6356   0.3117   15.514   0.7798   16.176   0.9636 -0.6622047 1.239580 
1 1 1    0   17   60 o   16.614   0.5164   2.8062   0.1607   2.8691   0.1967   2.6801   0.2785   16.912   0.5816   16.316   0.8535 0.5959492 1.032840 
1 1 1    0   17   61 o   24.189   0.2900   5.9286   0.1222   5.9987   0.1420   5.7282   0.2400   24.480   0.2899   23.897   0.5022 0.5824394 0.5799111 
1 1 1    0   17   62 f   31.208   0.2656   9.7799   0.1653   10.083   0.2274   9.4400   0.2407   31.725   0.3583   30.691   0.3921 1.034264 0.5311896 
1 1 1    0   17   63 o   4.7104   1.2978   0.1584   0.1662   0.1775   0.2973   0.1497   0.2005   5.0526   1.9954   4.3682   1.6599 0.6843772 2.595560 
1 1 1    0   17   64 o   12.731   0.5579   1.4965   0.1273   1.9817   0.2555   1.3362   0.1469   13.952   0.9155   11.509   0.6381 2.443188 1.115892 
1 1 1    0   17   65 o   4.0513   1.1436   0.1106   0.1336   0.0858   0.2374   0.1221   0.1615   4.2026   1.7372   3.9001   1.4877 0.3024817 2.287184 
1 1 1    0   17   66 o   10.104   0.6562   1.0786   0.1285   0.8070   0.1859   1.3275   0.1780   8.8095   1.0551   11.398   0.7807 -2.588349 1.312491 
1 1 1    0   17   67 o   6.1865   0.9020   0.4599   0.1054   0.2810   0.1735   0.5645   0.1326   4.9943   1.5641   7.3787   0.8987 -2.384420 1.803901 
1 1 1    0   17   68 o   7.0602   0.9248   0.6887   0.1081   0.8361   0.1270   0.3019   0.2058   9.0201   0.7040   5.1002   1.7103 3.919951 1.849540 
1 1 1    0   17   69 o   5.9805   1.0440   0.4346   0.1269   0.5345   0.1710   0.3120   0.1894   6.8611   1.2935   5.0999   1.6392 1.761296 2.088051 
1 1 1    0   17   70 o   5.5062   0.9713   0.3622   0.1065   0.3454   0.1450   0.3819   0.1569   5.3806   1.3489   5.6319   1.3979 -0.2512980 1.942616 
1 1 1    0   17   71 o   3.9838   0.9770   0.1895   0.0980   0.2504   0.1371   0.1259   0.1401   4.4628   1.3891   3.5048   1.3742 0.9580112 1.953984 
1 1 1    0   17   72 o   2.8969   0.8893   0.0334   0.0956   0.0372   0.1326   0.0293   0.1380   2.8975   1.2514   2.8963   1.2639 0.1148939E-02 1.778632 
1 1 1    0   17   73 o   4.2952   0.8817   0.2268   0.0799   0.2436   0.1194   0.2132   0.1074   4.4186   1.2785   4.1719   1.2145 0.2467628 1.763421 
1 1 1    0   17   74 o   3.7956   0.8446   0.1737   0.0713   0.1787   0.1043   0.1692   0.0977   3.8378   1.2149   3.7534   1.1737 0.8435655E-01 1.689232 
1 1 1    0   17   75 o   7.9263   0.3675   0.6486   0.0579   0.6567   0.0873   0.6422   0.0773   7.9560   0.5484   7.8965   0.4894 0.5950785E-01 0.7350681 
1 1 1    0   17   76 o   2.2502   0.6891  -0.0141   0.0601   0.0558   0.0890  -0.0725   0.0813   2.6820   1.0801   1.8184   0.8562 0.8636137 1.378272 
1 1 1    0   17   77 o   3.9208   0.6326   0.1638   0.0516   0.2681   0.0797   0.0885   0.0677   4.9828   0.7993   2.8588   0.9807 2.123986 1.265183 
1 1 1    0   17   78 o   3.3412   0.6423   0.1283   0.0440   0.1170   0.0675   0.1367   0.0581   3.1997   0.9702   3.4826   0.8418 -0.2828982 1.284514 
1 1 1    0   18    0 o  365.146   2.1030  1333.69   21.717  1333.69   21.717  1333.69   21.717  365.146   2.9742  365.146   2.9742 0.000000 0.000000 
1 1 1    0   18    1 o  696.885   3.4474  4858.29   48.046  4883.68   68.327  4833.47   67.574  698.685   4.8897  695.086   4.8609 3.598938 6.894720 
1 1 1    0   18    2 o  392.432   2.0582  1539.98   16.152  1555.61   23.082  1524.99   22.610  394.382   2.9263  390.482   2.8952 3.900055 4.116486 
1 1 1    0   18    3 o  494.048   2.5056  2441.38   24.758  2436.77   34.938  2446.02   35.087  493.581   3.5393  494.516   3.5476 -0.9355774 5.011212 
1 1 1    0   18    4 o  396.879   2.0798  1575.28   16.508  1565.47   23.221  1585.31   23.473  395.629   2.9347  398.128   2.9479 -2.498596 4.159653 
1 1 1    0   18    5 o   89.029   1.8493   79.212   3.2905   80.769   4.7603   77.789   4.5534   89.865   2.6486   88.192   2.5815 1.673141 3.698537 
1 1 1    0   18    6 o  596.593   3.0438  3558.37   36.254  3525.97   49.707  3595.20   52.991  593.699   4.1862  599.488   4.4197 -5.788879 6.087529 
1 1 1    0   18    7 o  548.453   2.7500  3008.64   30.162  3028.69   42.982  2989.18   42.337  550.252   3.9057  546.653   3.8724 3.598633 5.499979 
1 1 1    0   18    8 f  376.587   2.1913  1418.24   16.422  1420.62   24.484  1416.29   22.142  376.871   3.2483  376.303   2.9420 0.5673218 4.382600 
1 1 1    0   18    9 o  601.546   3.1442  3622.91   37.722  3581.18   55.292  3659.24   51.593  598.293   4.6208  604.799   4.2653 -6.505737 6.288487 
1 1 1    0   18   10 o  741.194   3.6510  5496.96   54.121  5498.40   76.576  5495.52   76.502  741.291   5.1651  741.097   5.1614 0.1943359 7.301918 
1 1 1    0   18   11 o  352.347   2.3304  1243.28   16.312  1228.71   24.456  1254.97   21.893  350.479   3.4889  354.216   3.0904 -3.736420 4.660809 
1 1 1    0   18   12 o  631.540   3.2934  3984.89   41.330  4039.62   62.274  3941.81   55.253  635.392   4.9004  627.689   4.4013 7.703552 6.586771 
1 1 1    0   18   13 o  562.769   3.3923  3167.31   37.541  3159.99   48.797  3177.94   58.764  562.002   4.3413  563.536   5.2139 -1.533813 6.784664 
1 1 1    0   18   14 o  145.528   1.3383  211.798   3.8947  212.156   5.5468  211.450   5.4700  145.649   1.9042  145.406   1.8809 0.2422638 2.676516 
1 1 1    0   18   15 o  440.442   2.2518  1940.38   19.836  1946.35   28.143  1934.50   27.961  441.114   3.1900  439.770   3.1791 1.344208 4.503619 
1 1 1    0   18   16 o  164.343   1.4381  270.285   4.7232  275.647   6.5966  264.644   6.7659  166.018   1.9867  162.669   2.0796 3.348083 2.876102 
1 1 1    0   18   17 o  500.924   3.2047  2506.90   31.983  2469.11   43.225  2552.62   47.545  496.770   4.3506  505.078   4.7067 -8.307922 6.409410 
1 1 1    0   18   18 o  350.009   2.0561  1226.16   14.334  1216.31   21.206  1234.45   19.451  348.710   3.0406  351.308   2.7684 -2.598053 4.112126 
1 1 1    0   18   19 o  324.099   1.8325  1050.46   11.877  1061.48   16.948  1039.82   16.648  325.770   2.6013  322.428   2.5817 3.341522 3.664932 
1 1 1    0   18   20 o  258.619   1.8450  669.927   9.4737  661.036   14.236  676.994   12.692  257.073   2.7689  260.165   2.4392 -3.092010 3.690061 
1 1 1    0   18   21 o  464.353   2.5795  2157.12   23.955  2174.81   34.096  2139.88   33.662  466.232   3.6566  462.474   3.6393 3.757874 5.158994 
1 1 1    0   18   22 f   74.823   1.9869   55.993   2.9729   55.497   4.1602   56.511   4.2498   74.484   2.7927   75.161   2.8271 -0.6767426 3.973881 
1 1 1    0   18   23 o  276.363   1.7000  763.864   9.3955  772.364   13.391  755.623   13.186  277.877   2.4095  274.849   2.3988 3.027618 3.399953 
1 1 1    0   18   24 o  137.215   1.5732  188.225   4.3075  186.855   5.8853  189.807   6.3216  136.679   2.1530  137.752   2.2945 -1.073105 3.146468 
1 1 1    0   18   25 o  180.959   1.3266  327.207   4.7961  334.164   6.9729  320.961   6.6072  182.782   1.9074  179.136   1.8442 3.646057 2.653166 
1 1 1    0   18   26 o  424.102   2.3435  1799.95   19.877  1794.55   28.010  1805.44   28.212  423.461   3.3072  424.742   3.3211 -1.281830 4.686939 
1 1 1    0   18   27 o  187.563   1.5711  352.615   5.8692  359.930   7.9919  344.052   8.6473  189.682   2.1067  185.444   2.3315 4.238907 3.142290 
1 1 1    0   18   28 o  296.268   1.8049  878.412   10.628  879.336   14.261  877.258   15.940  296.453   2.4053  296.082   2.6918 0.3712463 3.609853 
1 1 1    0   18   29 o  270.900   1.5118  734.146   8.1896  730.681   11.464  737.757   11.703  270.248   2.1210  271.552   2.1549 -1.303406 3.023617 
1 1 1    0   18   30 o  197.784   1.2336  391.295   4.8779  392.373   6.9988  390.276   6.8023  198.048   1.7669  197.520   1.7219 0.5281982 2.467204 
1 1 1    0   18   31 o  117.394   1.1066  137.649   2.5945  141.669   3.7899  134.103   3.5593  119.004   1.5923  115.784   1.5371 3.220284 2.213153 
1 1 1    0   18   32 o  171.617   1.0775  294.730   3.6954  291.925   5.3190  297.348   5.1378  170.825   1.5569  172.408   1.4900 -1.582184 2.154980 
1 1 1    0   18   33 o  118.859   0.9703  141.193   2.2887  142.344   3.4660  140.303   3.0476  119.286   1.4528  118.433   1.2866 0.8533020 1.940635 
1 1 1    0   18   34 f   31.558   1.8443   9.9693   1.1575   10.007   1.7328   9.9386   1.5553   31.610   2.7410   31.506   2.4683 0.1041565 3.688574 
1 1 1    0   18   35 o  105.775   0.8827  111.630   1.8624  115.830   2.7541  108.090   2.5281  107.603   1.2797  103.948   1.2160 3.654846 1.765350 
1 1 1    0   18   36 o  102.950   0.8876  106.033   1.8271  106.009   2.6104  106.057   2.5582  102.938   1.2680  102.962   1.2423 -0.2394104E-01 1.775110 
1 1 1    0   18   37 o   43.177   1.3817   18.536   1.1884   17.261   1.5963   20.122   1.7800   41.523   1.9222   44.830   1.9852 -3.306847 2.763305 
1 1 1    0   18   38 o  108.579   0.8843  117.883   1.9148  118.902   2.8226  117.015   2.6063  109.011   1.2947  108.147   1.2050 0.8642349 1.768647 
1 1 1    0   18   39 o   45.850   1.0882   21.091   0.9954   22.051   1.3819   20.056   1.4351   46.938   1.4720   44.761   1.6030 2.176975 2.176364 
1 1 1    0   18   40 o  117.825   0.8473  138.906   1.9940  138.752   2.7506  139.077   2.8949  117.758   1.1679  117.892   1.2278 -0.1342697 1.694522 
1 1 1    0   18   41 o  218.413   1.2474  477.556   5.4454  472.858   7.5489  482.652   7.8627  217.298   1.7370  219.528   1.7908 -2.229111 2.494816 
1 1 1    0   18   42 o   89.584   0.7347   80.160   1.3096   78.972   1.7590   81.639   1.9617   88.843   0.9899   90.326   1.0859 -1.482918 1.469411 
1 1 1    0   18   43 o   43.253   0.7725   18.886   0.6133   19.143   0.7363   18.305   1.1082   43.743   0.8416   42.763   1.2957 0.9801712 1.545029 
1 1 1    0   18   44 o   90.153   0.8705   80.982   1.5533   78.866   2.0417   83.890   2.3932   88.767   1.1500   91.539   1.3072 -2.771835 1.741099 
1 1 1    0   18   45 o  125.639   0.8655  158.074   2.1672  158.501   2.9456  157.569   3.2000  125.831   1.1704  125.448   1.2754 0.3831406 1.731090 
1 1 1    0   18   46 o   83.410   0.7847   69.702   1.3080   71.534   1.8295   67.787   1.8707   84.534   1.0821   82.286   1.1367 2.248375 1.569442 
1 1 1    0   18   47 o   69.393   0.7828   48.215   1.0863   47.983   1.5395   48.445   1.5331   69.226   1.1119   69.559   1.1020 -0.3332748 1.565517 
1 1 1    0   18   48 f   76.033   0.7272   57.843   1.1019   57.448   1.4948   58.314   1.6307   75.752   0.9867   76.313   1.0684 -0.5619278 1.454318 
1 1 1    0   18   49 o   36.500   0.9466   13.286   0.6884   12.620   0.9256   14.109   1.0296   35.485   1.3043   37.515   1.3722 -2.030556 1.893204 
1 1 1    0   18   50 o   75.425   0.6669   56.950   1.0026   56.723   1.3615   57.219   1.4819   75.265   0.9045   75.585   0.9803 -0.3196716 1.333825 
1 1 1    0   18   51 o   44.832   0.7067   20.115   0.6311   20.347   0.9385   19.925   0.8525   45.063   1.0413   44.600   0.9558 0.4630623 1.413458 
1 1 1    0   18   52 o   18.761   1.2569   3.5528   0.4704   3.3363   0.6742   3.7583   0.6567   18.197   1.8525   19.325   1.6992 -1.128193 2.513779 
1 1 1    0   18   53 o   24.480   0.9088   5.9980   0.4431   6.2471   0.6627   5.7967   0.5959   24.934   1.3288   24.026   1.2401 0.9081898 1.817591 
1 1 1    0   18   54 o   18.931   0.9810   3.6018   0.3708   3.9147   0.5331   3.3087   0.5160   19.730   1.3511   18.133   1.4228 1.596704 1.962070 
1 1 1    0   18   55 o   23.664   0.7164   5.6236   0.3388   5.9131   0.4810   5.3386   0.4772   24.271   0.9909   23.057   1.0349 1.213326 1.432770 
1 1 1    0   18   56 o   22.822   0.6659   5.2482   0.3030   5.6178   0.4228   4.8583   0.4343   23.655   0.8937   21.989   0.9875 1.666742 1.331883 
1 1 1    0   18   57 o   27.740   0.5091   7.7129   0.2823   7.8858   0.4077   7.5537   0.3912   28.037   0.7271   27.442   0.7128 0.5950813 1.018187 
1 1 1    0   18   58 o   26.988   0.4551   7.3314   0.2444   7.6101   0.3334   7.0078   0.3593   27.549   0.6052   26.427   0.6798 1.122061 0.9101081 
1 1 1    0   18   59 o   28.618   0.3567   8.2793   0.1984   8.5263   0.2545   7.8966   0.3168   29.175   0.4362   28.061   0.5645 1.114038 0.7133716 
1 1 1    0   18   60 o   22.480   0.3675   5.0646   0.1422   5.0607   0.1637   5.0766   0.2871   22.479   0.3641   22.480   0.6386 -0.7686615E-03 0.7350800 
1 1 1    0   18   61 o   6.7552   1.1916   0.4899   0.1581   0.4836   0.2035   0.4996   0.2512   6.7164   1.5458   6.7940   1.8138 -0.7753229E-01 2.383145 
1 1 1    0   18   62 o   3.5361   1.1024  -0.0569   0.1501  -0.1028   0.1954   0.0091   0.2342   3.1515   1.4307   3.9208   1.6775 -0.7692866 2.204748 
1 1 1    0   18   63 o   6.8275   1.2123   0.4866   0.1589   0.6084   0.2743   0.4251   0.1949   7.4071   1.8541   6.2479   1.5622 1.159269 2.424508 
1 1 1    0   18   64 o   9.1351   0.7966   0.8759   0.1364   0.8221   0.2340   0.9036   0.1678   8.8636   1.3201   9.4066   0.8920 -0.5430517 1.593253 
1 1 1    0   18   65 o   3.6697   1.0694   0.0561   0.1310  -0.0756   0.2162   0.1325   0.1647   3.3708   1.5192   3.9687   1.5056 -0.5979435 2.138842 
1 1 1    0   18   66 o   5.7456   0.9947   0.3792   0.1231   0.1954   0.1842   0.5276   0.1654   4.4304   1.6078   7.0609   1.1715 -2.630502 1.989307 
1 1 1    0   18   67 o   9.6704   0.5495   1.0188   0.0991   0.7793   0.1603   1.1668   0.1260   8.6355   0.9281   10.705   0.5885 -2.069777 1.098962 
1 1 1    0   18   68 o   3.7742   0.9451   0.1471   0.0877   0.1421   0.1430   0.1500   0.1111   3.8049   1.4122   3.7435   1.2564 0.6134081E-01 1.890186 
1 1 1    0   18   69 o   4.4722   1.1066   0.2322   0.1219   0.2195   0.1639   0.2479   0.1823   4.3626   1.5231   4.5819   1.6058 -0.2192893 2.213193 
1 1 1    0   18   70 o   7.0227   0.8749   0.6244   0.1128   0.8648   0.1521   0.3303   0.1682   8.9772   0.8471   5.0681   1.5311 3.909072 1.749841 
1 1 1    0   18   71 o   4.5215   0.9692   0.2616   0.0951   0.2598   0.1303   0.2638   0.1390   4.5222   1.3437   4.5208   1.3970 0.1358032E-02 1.938329 
1 1 1    0   18   72 o   3.1915   0.9274   0.0865   0.0954   0.1086   0.1260   0.0569   0.1460   3.2924   1.2995   3.0906   1.3234 0.2018297 1.854782 
1 1 1    0   18   73 o   3.5426   0.8856   0.1463   0.0786   0.1593   0.1120   0.1337   0.1102   3.6542   1.2608   3.4310   1.2440 0.2231231 1.771184 
1 1 1    0   18   74 o   2.6563   0.7746   0.0467   0.0667   0.0371   0.0984   0.0548   0.0908   2.6247   1.1035   2.6879   1.0875 -0.6318069E-01 1.549285 
1 1 1    0   18   75 o   4.7728   0.6148   0.2495   0.0572   0.2974   0.0857   0.2110   0.0768   5.2399   0.8174   4.3058   0.9187 0.9341326 1.229653 
1 1 1    0   18   76 o   5.8985   0.4672   0.3698   0.0524   0.3566   0.0879   0.3770   0.0652   5.7658   0.7624   6.0313   0.5403 -0.2654376 0.9344366 
1 1 1    0   18   77 o   4.6171   0.5931   0.2798   0.0480   0.1263   0.0813   0.3620   0.0594   3.3102   1.0748   5.9240   0.5018 -2.613805 1.186200 
1 1 1    0   18   78 o   2.8104   0.6572   0.0863   0.0427   0.0861   0.0652   0.0864   0.0566   2.8216   0.9623   2.7992   0.8954 0.2243400E-01 1.314458 
1 1 1    0   19    0 o  377.087   2.2734  1422.42   24.244  1422.42   24.244  1422.42   24.244  377.087   3.2151  377.087   3.2151 0.000000 0.000000 
1 1 1    0   19    1 o  190.542   1.3745  362.917   5.2366  370.507   7.5161  355.757   7.3000  192.477   1.9525  188.607   1.9352 3.869843 2.749051 
1 1 1    0   19    2 o  237.385   1.4825  563.549   7.0379  565.639   10.009  561.504   9.8978  237.820   2.1044  236.949   2.0886 0.8705444 2.964908 
1 1 1    0   19    3 o  609.614   3.0403  3717.68   37.066  3734.65   52.714  3701.10   52.129  610.989   4.3138  608.240   4.2853 2.748779 6.080510 
1 1 1    0   19    4 o  364.674   1.9414  1330.09   14.159  1332.71   20.073  1327.49   19.976  365.031   2.7496  364.316   2.7415 0.7145691 3.882774 
1 1 1    0   19    5 f  363.113   1.9343  1317.90   14.040  1293.78   19.486  1343.95   20.248  359.661   2.7089  366.566   2.7618 -6.905670 3.868539 
1 1 1    0   19    6 o  349.797   1.8778  1223.77   13.137  1227.26   18.647  1220.32   18.510  350.293   2.6616  349.301   2.6496 0.9922791 3.755596 
1 1 1    0   19    7 o  123.351   1.8930  152.318   4.6647  155.703   6.4896  148.700   6.7096  124.771   2.6006  121.931   2.7514 2.839455 3.785924 
1 1 1    0   19    8 o  181.828   1.4445  330.972   5.2197  327.731   7.8164  333.580   7.0125  181.023   2.1589  182.633   1.9198 -1.610474 2.889088 
1 1 1    0   19    9 o  519.716   2.6195  2701.96   27.228  2710.27   38.634  2693.76   38.379  520.510   3.7112  518.923   3.6980 1.586548 5.239081 
1 1 1    0   19   10 o  164.307   1.7929  269.717   5.8761  266.136   7.9991  273.916   8.6603  163.124   2.4519  165.489   2.6166 -2.365311 3.585814 
1 1 1    0   19   11 o  400.099   2.1301  1601.47   17.041  1617.12   23.912  1585.32   24.291  402.086   2.9735  398.111   3.0508 3.975433 4.260174 
1 1 1    0   19   12 o  438.358   2.4168  1920.39   21.130  1898.89   28.757  1945.63   31.152  435.698   3.3001  441.019   3.5318 -5.320313 4.833637 
1 1 1    0   19   13 o  129.479   1.3906  167.582   3.6002  172.068   5.1582  163.320   5.0273  131.168   1.9663  127.790   1.9670 3.377754 2.781255 
1 1 1    0   19   14 o  344.249   2.2638  1185.32   15.585  1194.96   22.170  1175.90   21.914  345.632   3.2072  342.865   3.1957 2.767578 4.527526 
1 1 1    0   19   15 f  432.278   2.4681  1868.06   20.921  1862.97   27.029  1875.65   33.043  431.560   3.1315  432.996   3.8156 -1.435852 4.936121 
1 1 1    0   19   16 o  594.322   2.9546  3534.07   35.120  3530.39   49.610  3537.77   49.723  594.012   4.1759  594.633   4.1810 -0.6203613 5.909185 
1 1 1    0   19   17 o  605.740   3.0760  3671.48   37.231  3671.46   53.811  3671.49   51.566  605.731   4.4418  605.749   4.2564 -0.1770020E-01 6.151910 
1 1 1    0   19   18 o  290.117   2.2646  842.017   13.137  840.356   18.771  843.612   18.391  289.835   3.2382  290.398   3.1665 -0.5633545 4.529121 
1 1 1    0   19   19 o  714.433   4.0856  5106.21   57.939  5147.68   87.630  5074.01   77.230  716.952   6.1113  711.913   5.4241 5.039185 8.171192 
1 1 1    0   19   20 o  366.792   2.1543  1345.33   15.774  1336.86   21.622  1354.97   23.063  365.562   2.9573  368.022   3.1334 -2.459381 4.308589 
1 1 1    0   19   21 o  425.626   2.5850  1813.47   21.986  1832.54   30.558  1793.00   31.656  427.954   3.5703  423.298   3.7392 4.655029 5.169969 
1 1 1    0   19   22 o  410.593   2.7797  1685.16   22.540  1700.10   34.810  1674.37   29.578  412.134   4.2231  409.052   3.6154 3.081390 5.559304 
1 1 1    0   19   23 o   61.114   2.2444   37.349   2.7419   39.090   3.9262   35.692   3.8309   62.504   3.1407   59.725   3.2071 2.778957 4.488864 
1 1 1    0   19   24 o  305.990   1.9425  936.803   11.877  936.199   17.154  937.359   16.461  305.892   2.8040  306.088   2.6890 -0.1960144 3.884938 
1 1 1    0   19   25 o   56.627   2.0938   32.075   2.3685   31.804   3.2647   32.376   3.4415   56.376   2.8955   56.878   3.0253 -0.5026588 4.187636 
1 1 1    0   19   26 o  182.207   1.4458  331.267   5.2383  324.486   7.0079  339.852   7.8857  180.103   1.9455  184.311   2.1392 -4.208069 2.891612 
1 1 1    0   19   27 o  149.878   1.2283  224.696   3.6819  222.235   5.1924  227.186   5.2217  149.052   1.7418  150.704   1.7324 -1.651443 2.456667 
1 1 1    0   19   28 o  172.174   1.2059  296.528   4.1520  297.013   5.9233  296.060   5.8216  172.312   1.7188  172.036   1.6920 0.2757416 2.411834 
1 1 1    0   19   29 o  169.427   1.1202  287.127   3.7955  283.221   5.3430  291.105   5.3927  168.264   1.5877  170.590   1.5806 -2.326370 2.240320 
1 1 1    0   19   30 o   81.234   1.2751   65.975   2.0707   63.490   2.8883   68.605   2.9704   79.661   1.8129   82.808   1.7935 -3.147278 2.550134 
1 1 1    0   19   31 o   39.739   1.7348   15.883   1.3713   14.883   2.0062   16.760   1.8788   38.556   2.6017   40.921   2.2956 -2.364967 3.469639 
1 1 1    0   19   32 o  236.198   1.3247  558.265   6.2575  557.102   8.8599  559.423   8.8391  235.952   1.8775  236.443   1.8692 -0.4917603 2.649302 
1 1 1    0   19   33 o  109.460   0.9744  119.698   2.1273  117.718   2.8922  122.031   3.1400  108.476   1.3331  110.443   1.4216 -1.966492 1.948837 
1 1 1    0   19   34 o  173.425   1.1310  301.022   3.9220  305.002   5.5154  296.952   5.5783  174.586   1.5796  172.264   1.6191 2.322327 2.261964 
1 1 1    0   19   35 o   66.597   0.9562   44.442   1.2708   43.218   1.8445   45.548   1.7534   65.722   1.4033   67.472   1.2993 -1.750862 1.912432 
1 1 1    0   19   36 o  100.565   0.8639  101.173   1.7373  103.121   2.4673   99.257   2.4467  101.525   1.2151   99.604   1.2282 1.920471 1.727748 
1 1 1    0   19   37 o   97.310   0.8489   94.729   1.6478   94.584   2.2493   94.897   2.4208   97.231   1.1567   97.388   1.2428 -0.1569901 1.697796 
1 1 1    0   19   38 o   79.224   0.9176   62.688   1.4525   65.754   2.1102   59.927   2.0024   81.061   1.3016   77.387   1.2938 3.674805 1.835232 
1 1 1    0   19   39 o   51.465   0.9239   26.489   0.9502   26.090   1.3149   26.926   1.3748   51.060   1.2876   51.870   1.3252 -0.8102264 1.847758 
1 1 1    0   19   40 f   38.089   1.0061   14.499   0.7655   14.080   1.0511   14.971   1.1169   37.506   1.4013   38.673   1.4441 -1.167347 2.012214 
1 1 1    0   19   41 o   64.752   0.6955   41.847   0.8988   40.444   1.2244   43.485   1.3234   63.579   0.9629   65.925   1.0038 -2.345791 1.390917 
1 1 1    0   19   42 o   57.031   0.7008   32.533   0.7989   32.195   1.1104   32.897   1.1504   56.724   0.9788   57.338   1.0031 -0.6142311 1.401553 
1 1 1    0   19   43 o   62.649   0.6439   39.166   0.8010   38.429   1.0658   40.123   1.2142   61.975   0.8598   63.323   0.9588 -1.347519 1.287853 
1 1 1    0   19   44 o   28.372   0.8537   7.9861   0.4742   7.7180   0.6066   8.4075   0.7605   27.768   1.0922   28.976   1.3123 -1.207956 1.707338 
1 1 1    0   19   45 f  130.476   0.8938  170.506   2.3311  171.226   3.2468  169.740   3.3488  130.763   1.2415  130.188   1.2861 0.5752106 1.787578 
1 1 1    0   19   46 o   71.444   0.9089   51.181   1.2971   52.350   1.8019   49.925   1.8685   72.295   1.2462   70.594   1.3234 1.701942 1.817838 
1 1 1    0   19   47 o   46.059   0.8531   21.213   0.7841   20.724   1.0688   21.783   1.1539   45.487   1.1748   46.631   1.2373 -1.143486 1.706187 
1 1 1    0   19   48 o   20.557   1.5608   4.2719   0.6387   4.5246   0.8796   3.9901   0.9289   21.211   2.0734   19.904   2.3336 1.307114 3.121639 
1 1 1    0   19   49 o   35.358   0.9101   12.546   0.6430   12.954   0.9013   12.123   0.9177   35.947   1.2537   34.769   1.3197 1.177502 1.820231 
1 1 1    0   19   50 o   18.277   1.5776   3.4915   0.5548   4.0090   0.7303   2.7853   0.8532   19.963   1.8291   16.592   2.5711 3.371393 3.155297 
1 1 1    0   19   51 o   11.165   2.2572   1.3033   0.5266   1.2908   0.7046   1.3191   0.7927   11.079   3.0737   11.252   3.3065 -0.1721382 4.514493 
1 1 1    0   19   52 o   22.293   1.2172   5.0147   0.5418   4.9013   0.7841   5.1183   0.7494   22.045   1.7784   22.540   1.6625 -0.4948788 2.434423 
1 1 1    0   19   53 o   22.628   1.0300   5.1569   0.4656   5.2436   0.6473   5.0640   0.6704   22.829   1.4177   22.427   1.4946 0.4020481 2.059992 
1 1 1    0   19   54 o   45.117   0.5884   20.405   0.5299   20.363   0.7269   20.454   0.7743   45.070   0.8064   45.163   0.8572 -0.9355927E-01 1.176886 
1 1 1    0   19   55 o   39.337   0.6610   15.637   0.4955   15.867   0.6162   15.215   0.8335   39.776   0.7746   38.898   1.0714 0.8776245 1.322082 
1 1 1    0   19   56 o   15.163   0.9597   2.3204   0.2908   2.4054   0.4213   2.2430   0.4019   15.427   1.3656   14.899   1.3489 0.5281706 1.919432 
1 1 1    0   19   57 o   26.868   0.5300   7.2116   0.2840   7.7797   0.4206   6.7354   0.3851   27.835   0.7556   25.901   0.7434 1.933844 1.059963 
1 1 1    0   19   58 o   17.023   0.6856   2.9223   0.2333   2.9694   0.3267   2.8734   0.3332   17.165   0.9518   16.880   0.9870 0.2846909 1.371134 
1 1 1    0   19   59 o   5.4389   1.3080   0.2238   0.2024   0.5084   0.2688  -0.1489   0.3077   6.8873   1.8937   3.9905   1.8047 2.896807 2.615926 
1 1 1    0   19   60 o   17.521   0.4803   3.1013   0.1563   3.1231   0.1893   3.0545   0.2773   17.638   0.5366   17.403   0.7968 0.2353268 0.9605943 
1 1 1    0   19   61 o   22.820   0.3117   5.2347   0.1192   5.2439   0.1357   5.2036   0.2496   22.883   0.2965   22.757   0.5484 0.1265926 0.6234148 
1 1 1    0   19   62 o   12.367   0.7107   1.5465   0.1691   1.6072   0.2828   1.5127   0.2110   12.524   1.1289   12.211   0.8638 0.3125668 1.421432 
1 1 1    0   19   63 f   5.3557   1.2547   0.2515   0.1595   0.4817   0.2637   0.1187   0.2003   6.5600   1.9006   4.1514   1.6385 2.408628 2.509349 
1 1 1    0   19   64 o   8.3977   0.8984   0.7804   0.1367   0.6537   0.2272   0.8524   0.1712   7.6910   1.5313   9.1045   0.9401 -1.413528 1.796877 
1 1 1    0   19   65 o   4.8594   1.1425   0.2415   0.1285   0.3361   0.2061   0.1814   0.1642   5.4490   1.7048   4.2697   1.5214 1.179244 2.284958 
1 1 1    0   19   66 o   3.0975   0.9813  -0.0617   0.1277   0.0241   0.1837  -0.1420   0.1776   3.4412   1.4795   2.7537   1.2896 0.6874788 1.962652 
1 1 1    0   19   67 o   9.2008   0.5859   0.9319   0.1011   0.6643   0.1564   1.1239   0.1325   7.9239   0.9868   10.478   0.6321 -2.553696 1.171869 
1 1 1    0   19   68 o   3.9587   0.9714   0.1715   0.0941   0.1575   0.1413   0.1825   0.1260   3.8789   1.4083   4.0385   1.3383 -0.1596208 1.942792 
1 1 1    0   19   69 o   3.8712   0.9924   0.1631   0.0953   0.1488   0.1173   0.1907   0.1634   3.6597   1.2875   4.0827   1.5105 -0.4230535 1.984726 
1 1 1    0   19   70 o   6.9681   0.7608   0.5524   0.1055   0.5330   0.1414   0.5767   0.1584   6.8673   1.0294   7.0690   1.1205 -0.2017064 1.521626 
1 1 1    0   19   71 o   2.8740   0.8720   0.0366   0.0904   0.0060   0.1252   0.0699   0.1306   2.6797   1.1849   3.0683   1.2796 -0.3885939 1.743965 
1 1 1    0   19   72 o   3.6568   0.8975   0.1593   0.0806   0.1415   0.1154   0.1762   0.1127   3.5078   1.2726   3.8059   1.2659 -0.2981591 1.794966 
1 1 1    0   19   73 f   7.0001   0.5195   0.5299   0.0713   0.4747   0.1080   0.5727   0.0950   6.6209   0.8154   7.3793   0.6439 -0.7583880 1.038977 
1 1 1    0   19   74 o   2.5980   0.7610   0.0419   0.0647   0.0458   0.0913   0.0380   0.0916   2.6251   1.0803   2.5709   1.0721 0.5420423E-01 1.521984 
1 1 1    0   19   75 o   3.7414   0.7128   0.1617   0.0557   0.2093   0.0808   0.1186   0.0769   4.2613   0.9694   3.2215   1.0452 1.039854 1.425548 
1 1 1    0   19   76 o   4.6979   0.5512   0.2451   0.0490   0.2141   0.0756   0.2675   0.0643   4.3497   0.8993   5.0460   0.6376 -0.6962814 1.102402 
1 1 1    0   19   77 o   2.7654   0.6371   0.0795   0.0455   0.0147   0.0689   0.1294   0.0605   2.1568   0.9160   3.3739   0.8857 -1.217047 1.274196 
1 1 1    0   20    0 o   49.755   2.8785   25.254   3.9981   25.254   3.9981   25.254   3.9981   49.755   4.0708   49.755   4.0708 0.000000 0.000000 
1 1 1    0   20    1 o  458.148   2.3449  2099.42   21.484  2085.87   30.157  2113.38   30.615  456.647   3.3020  459.648   3.3303 -3.000916 4.689744 
1 1 1    0   20    2 o  385.166   2.1863  1484.29   16.830  1494.97   23.422  1472.87   24.200  386.602   3.0292  383.730   3.1533 2.872192 4.372548 
1 1 1    0   20    3 o  309.711   1.7272  958.961   10.696  943.579   14.909  975.274   15.353  307.153   2.4269  312.269   2.4583 -5.115448 3.454470 
1 1 1    0   20    4 o   66.175   2.3090   43.909   3.0484   41.034   4.3585   46.663   4.2652   64.048   3.4026   68.302   3.1224 -4.253983 4.618083 
1 1 1    0   20    5 o  697.782   3.4493  4872.06   48.137  4880.82   68.221  4863.38   67.932  698.406   4.8841  697.158   4.8721 1.247925 6.898622 
1 1 1    0   20    6 o  487.836   2.7403  2381.81   26.618  2391.74   36.029  2369.88   39.496  488.966   3.6843  486.707   4.0575 2.258698 5.480577 
1 1 1    0   20    7 o   82.172   1.8828   67.519   3.0938   68.400   4.4246   66.676   4.3277   82.696   2.6752   81.648   2.6502 1.048920 3.765691 
1 1 1    0   20    8 o  516.060   2.6664  2664.08   27.495  2661.17   38.063  2667.26   39.762  515.769   3.6899  516.351   3.8502 -0.5818481 5.332880 
1 1 1    0   20    9 o  581.262   2.9048  3379.05   33.758  3424.38   48.476  3336.38   47.039  585.043   4.1429  577.481   4.0728 7.561829 5.809628 
1 1 1    0   20   10 o  748.464   3.6854  5605.45   55.161  5653.67   78.782  5559.08   77.259  751.618   5.2408  745.310   5.1830 6.307800 7.370883 
1 1 1    0   20   11 o  259.721   1.7090  674.681   8.8772  679.331   12.541  670.011   12.568  260.618   2.4060  258.824   2.4279 1.794250 3.418090 
1 1 1    0   20   12 o  501.005   2.5316  2511.02   25.367  2511.54   35.858  2510.51   35.890  501.056   3.5783  500.953   3.5821 0.1025696 5.063169 
1 1 1    0   20   13 o   95.670   1.8586   91.659   3.5374   90.422   5.2625   92.678   4.7778   95.079   2.7674   96.260   2.4817 -1.180664 3.717192 
1 1 1    0   20   14 o  393.172   2.2399  1546.29   17.613  1553.70   25.034  1539.02   24.784  394.105   3.1761  392.239   3.1593 1.865662 4.479834 
1 1 1    0   20   15 o  194.394   1.6711  378.063   6.4411  378.701   8.5691  377.234   9.7661  194.586   2.2019  194.203   2.5144 0.3824158 3.342229 
1 1 1    0   20   16 o  359.514   2.0743  1292.88   14.915  1287.05   20.998  1298.82   21.188  358.696   2.9270  360.332   2.9400 -1.636230 4.148640 
1 1 1    0   20   17 o  262.643   1.6584  689.817   8.7094  697.115   12.471  682.868   12.168  263.999   2.3619  261.288   2.3285 2.710815 3.316760 
1 1 1    0   20   18 o   85.643   1.8258   73.424   3.1246   71.765   4.4827   74.992   4.3576   84.700   2.6462   86.586   2.5163 -1.885094 3.651628 
1 1 1    0   20   19 o  343.333   1.9831  1179.22   13.617  1176.24   19.198  1182.23   19.316  342.898   2.7994  343.769   2.8095 -0.8705750 3.966108 
1 1 1    0   20   20 o  205.661   1.5587  422.901   6.3890  425.127   9.4494  421.025   8.6715  206.157   2.2918  205.164   2.1133 0.9926605 3.117446 
1 1 1    0   20   21 o  126.140   1.6578  159.119   4.1788  158.064   5.7835  160.271   6.0446  125.703   2.3005  126.576   2.3877 -0.8728714 3.315613 
1 1 1    0   20   22 o  171.175   1.5339  292.870   5.2193  291.007   6.9937  295.211   7.8412  170.564   2.0502  171.786   2.2823 -1.221573 3.067888 
1 1 1    0   20   23 o  187.793   1.4885  353.069   5.4461  354.021   6.9613  351.569   8.7440  188.127   1.8502  187.459   2.3322 0.6685486 2.976976 
1 1 1    0   20   24 o  109.169   1.4148  119.183   3.0848  119.968   4.4876  118.481   4.2474  109.508   2.0490  108.829   1.9514 0.6787567 2.829546 
1 1 1    0   20   25 o   67.800   1.6437   46.024   2.2250   46.555   3.0679   45.436   3.2316   68.214   2.2487   67.387   2.3978 0.8270416 3.287304 
1 1 1    0   20   26 o   21.827   4.0715   4.8922   1.8298   3.6496   2.5215   6.2742   2.6594   19.134   5.9578   24.521   5.5511 -5.386972 8.143098 
1 1 1    0   20   27 o   48.667   1.8812   23.847   1.8196   26.292   2.5359   21.253   2.6123   51.256   2.4738   46.078   2.8347 5.177780 3.762308 
1 1 1    0   20   28 f  173.042   1.1934  299.479   4.1051  298.838   5.5079  300.280   6.1571  172.837   1.5934  173.246   1.7770 -0.4086609 2.386749 
1 1 1    0   20   29 o  104.194   1.0851  108.642   2.2605  110.315   3.1697  106.910   3.2247  105.012   1.5092  103.377   1.5597 1.635040 2.170298 
1 1 1    0   20   30 o  172.123   1.1649  296.431   4.0092  297.717   5.6211  295.098   5.7200  172.504   1.6293  171.742   1.6653 0.7622070 2.329739 
1 1 1    0   20   31 o   68.845   1.1749   47.423   1.6150   47.440   2.3533   47.407   2.2204   68.856   1.7089   68.834   1.6129 0.2141571E-01 2.349811 
1 1 1    0   20   32 o  121.133   1.0331  146.639   2.5005  150.441   3.6338  143.219   3.4461  122.621   1.4817  119.644   1.4402 2.977409 2.066295 
1 1 1    0   20   33 f  142.506   0.9980  203.295   2.8404  205.290   3.9258  201.104   4.1147  143.242   1.3703  141.770   1.4512 1.472305 1.995926 
1 1 1    0   20   34 o   76.525   1.4307   58.318   2.1513   60.286   3.3987   57.003   2.7789   77.588   2.1902   75.462   1.8412 2.125984 2.861332 
1 1 1    0   20   35 o  106.860   0.8187  114.248   1.7495  112.460   2.4748  116.035   2.4736  106.023   1.1671  107.696   1.1484 -1.673012 1.637364 
1 1 1    0   20   36 o   20.484   2.2036   4.3214   0.8692   3.8862   1.2979   4.6753   1.1704   19.375   3.4754   21.593   2.7102 -2.218258 4.407204 
1 1 1    0   20   37 o  111.850   0.7870  125.026   1.7591  128.431   2.5531  121.949   2.4271  113.297   1.1267  110.403   1.0992 2.894814 1.574095 
1 1 1    0   20   38 o   64.123   0.8019   41.144   1.0282   40.987   1.4685   41.296   1.4401   64.002   1.1472   64.244   1.1208 -0.2417831 1.603851 
1 1 1    0   20   39 o   11.918   2.6028   1.2668   0.7533   0.3199   1.0461   2.2866   1.0856   9.0560   3.6799   14.781   3.6818 -5.724751 5.205523 
1 1 1    0   20   40 o   43.377   0.9064   18.833   0.7861   18.822   1.0984   18.845   1.1256   43.364   1.2664   43.390   1.2971 -0.2593613E-01 1.812799 
1 1 1    0   20   41 o   35.822   0.9782   12.873   0.6991   13.843   0.9852   11.890   0.9923   37.185   1.3247   34.459   1.4398 2.725826 1.956436 
1 1 1    0   20   42 f   85.642   0.6524   73.391   1.1174   74.647   1.5820   72.141   1.5784   86.373   0.9158   84.910   0.9294 1.462898 1.304819 
1 1 1    0   20   43 o   46.129   0.7228   21.346   0.6650   22.182   0.9196   20.429   0.9629   47.080   0.9766   45.178   1.0657 1.901581 1.445503 
1 1 1    0   20   44 o   61.292   0.6102   37.616   0.7467   38.015   1.0288   37.171   1.0854   61.637   0.8346   60.946   0.8904 0.6908569 1.220402 
1 1 1    0   20   45 o  103.531   0.6438  107.296   1.3325  107.793   1.8572  106.768   1.9128  103.780   0.8948  103.282   0.9260 0.4980621 1.287682 
1 1 1    0   20   46 o   79.845   0.6121   63.369   0.9567   61.743   1.2254   65.907   1.5311   78.549   0.7800   81.141   0.9435 -2.591805 1.224173 
1 1 1    0   20   47 o   26.086   1.2126   6.8321   0.6324   6.8535   0.8838   6.8097   0.9054   26.129   1.6912   26.043   1.7383 0.8633423E-01 2.425204 
1 1 1    0   20   48 o   58.535   0.6757   34.315   0.7909   34.399   1.1083   34.228   1.1290   58.609   0.9455   58.461   0.9656 0.1478081 1.351416 
1 1 1    0   20   49 o   11.117   2.3565   1.2725   0.5638   1.2408   0.7686   1.3095   0.8297   10.962   3.2648   11.273   3.3991 -0.3103333 4.713069 
1 1 1    0   20   50 o   39.737   0.7709   15.808   0.6122   15.225   0.8457   16.449   0.8873   38.970   1.0851   40.505   1.0953 -1.535149 1.541799 
1 1 1    0   20   51 o   16.594   1.4642   2.7540   0.4817   2.2949   0.6476   3.3228   0.7208   15.055   2.1506   18.133   1.9875 -3.077125 2.928394 
1 1 1    0   20   52 o   31.318   0.8410   9.8863   0.5248   9.2529   0.7591   10.466   0.7263   30.346   1.2507   32.289   1.1247 -1.942953 1.681982 
1 1 1    0   20   53 o   55.391   0.6255   30.723   0.6922   31.811   1.0067   29.747   0.9533   56.318   0.8938   54.464   0.8752 1.853661 1.250915 
1 1 1    0   20   54 o   42.293   0.6253   17.926   0.5242   17.753   0.6948   18.154   0.7986   42.066   0.8259   42.519   0.9391 -0.4523125 1.250605 
1 1 1    0   20   55 o   28.970   0.7212   8.4784   0.4156   9.4138   0.5846   7.5226   0.5909   30.603   0.9552   27.337   1.0808 3.265795 1.442439 
1 1 1    0   20   56 f   19.974   0.8670   4.0034   0.3438   3.8089   0.4548   4.2625   0.5251   19.422   1.1709   20.527   1.2790 -1.104752 1.734088 
1 1 1    0   20   57 o   17.548   0.8582   3.1550   0.2961   3.7808   0.4168   2.5170   0.4209   19.350   1.0770   15.747   1.3363 3.602755 1.716322 
1 1 1    0   20   58 o   6.3750   1.5094   0.4002   0.2322   0.2627   0.3364   0.5252   0.3209   5.7156   2.1566   7.0344   2.1124 -1.318813 3.018833 
1 1 1    0   20   59 o   10.741   0.9044   1.1841   0.1933   1.2660   0.2672   1.0940   0.2801   11.147   1.1983   10.336   1.3549 0.8116865 1.808762 
1 1 1    0   20   60 o   16.925   0.4977   2.8591   0.1659   2.7397   0.2145   3.0368   0.2616   16.499   0.6499   17.351   0.7539 -0.8521652 0.9953729 
1 1 1    0   20   61 o   13.661   0.7065   1.9521   0.1818   1.7382   0.3047   2.0704   0.2265   13.017   1.1703   14.305   0.7917 -1.287707 1.412923 
1 1 1    0   20   62 o   4.4195   1.2615   0.1095   0.1677   0.1670   0.2724   0.0744   0.2127   4.8232   1.9085   4.0158   1.6501 0.8074470 2.522917 
1 1 1    0   20   63 o   12.103   0.6419   1.5601   0.1466   1.2985   0.2391   1.7178   0.1856   11.200   1.0672   13.005   0.7136 -1.804373 1.283777 
1 1 1    0   20   64 o   6.7398   1.0172   0.4849   0.1303   0.6123   0.2126   0.4082   0.1649   7.4160   1.4861   6.0636   1.3893 1.352380 2.034317 
1 1 1    0   20   65 o   3.9846   1.0930   0.1276   0.1227   0.1810   0.1935   0.0917   0.1587   4.3492   1.6369   3.6201   1.4487 0.7290354 2.185901 
1 1 1    0   20   66 o   11.133   0.4349   1.2493   0.0857   1.3035   0.1669   1.2299   0.0999   11.241   0.7425   11.026   0.4531 0.2154169 0.8698498 
1 1 1    0   20   67 o   10.002   0.4770   1.0574   0.0895   0.9482   0.1513   1.1161   0.1110   9.5373   0.7932   10.466   0.5301 -0.9284058 0.9540163 
1 1 1    0   20   68 o   9.9374   0.3847   1.0585   0.0686   0.9022   0.1235   1.1284   0.0826   9.3222   0.6625   10.553   0.3912 -1.230381 0.7693704 
1 1 1    0   20   69 o   5.2521   0.9761   0.3486   0.1040   0.3310   0.1516   0.3643   0.1430   5.0828   1.4310   5.4214   1.3280 -0.3386693 1.952217 
1 1 1    0   20   70 o   2.3672   0.7853  -0.0768   0.0913  -0.0504   0.1132  -0.1258   0.1542   2.3024   1.0601   2.4320   1.1587 -0.1296058 1.570517 
1 1 1    0   20   71 o   6.1381   0.7257   0.4245   0.0867   0.4869   0.1316   0.3765   0.1153   6.5798   0.9998   5.6964   1.0520 0.8833542 1.451334 
1 1 1    0   20   72 o   3.1267   0.8708   0.0938   0.0796   0.0949   0.1201   0.0930   0.1063   3.1699   1.2629   3.0835   1.1992 0.8638763E-01 1.741526 
1 1 1    0   20   73 o   4.3621   0.8370   0.2315   0.0749   0.2260   0.1057   0.2371   0.1061   4.3066   1.1891   4.4175   1.1784 -0.1109705 1.674099 
1 1 1    0   20   74 o   2.6486   0.7528   0.0499   0.0622   0.0836   0.0888   0.0173   0.0872   2.9126   1.1055   2.3845   1.0221 0.5281119 1.505617 
1 1 1    0   20   75 o   4.5613   0.6053   0.2282   0.0534   0.3096   0.0795   0.1613   0.0721   5.3844   0.7383   3.7382   0.9595 1.646148 1.210690 
1 1 1    0   20   76 o   2.5628   0.6947   0.0574   0.0499   0.0748   0.0737   0.0426   0.0678   2.7421   1.0144   2.3835   0.9494 0.3586740 1.389418 
1 1 1    0   20   77 o   2.2872   0.6868   0.0187   0.0542   0.0168   0.0713   0.0212   0.0835   2.2025   0.9334   2.3718   1.0079 -0.1692252 1.373693 
1 1 1    0   21    0 o  487.616   2.4784  2378.48   34.178  2378.48   34.178  2378.48   34.178  487.616   3.5050  487.616   3.5050 0.000000 0.000000 
1 1 1    0   21    1 o  182.137   1.9752  333.207   7.0926  340.535   9.3354  323.201   10.908  184.519   2.5296  179.754   3.0342 4.764969 3.950368 
1 1 1    0   21    2 o  521.854   2.6337  2724.05   27.485  2745.76   39.222  2703.10   38.527  523.896   3.7433  519.812   3.7059 4.084106 5.267400 
1 1 1    0   21    3 o  272.540   1.6061  742.880   8.7542  739.968   12.346  745.825   12.415  272.003   2.2695  273.078   2.2731 -1.074310 3.212116 
1 1 1    0   21    4 o  347.043   2.1337  1205.05   14.796  1213.21   20.526  1196.23   21.348  348.267   2.9468  345.818   3.0865 2.449280 4.267364 
1 1 1    0   21    5 o  773.974   3.8077  5995.29   58.940  6019.02   83.728  5971.97   82.984  775.491   5.3984  772.457   5.3714 3.034180 7.615411 
1 1 1    0   21    6 o  141.971   1.4268  201.557   4.0509  204.289   5.7649  198.894   5.6935  142.921   2.0168  141.021   2.0187 1.899811 2.853515 
1 1 1    0   21    7 o   39.008   3.7613   15.064   2.9185   17.152   4.3979   13.422   3.9013   41.397   5.3118   36.620   5.3267 4.776482 7.522565 
1 1 1    0   21    8 o   93.148   1.9766   87.069   3.6577   89.466   4.9356   84.149   5.4478   94.576   2.6093   91.720   2.9698 2.856552 3.953253 
1 1 1    0   21    9 o  283.522   2.0618  804.474   11.668  810.815   16.041  797.349   17.004  284.711   2.8171  282.332   3.0113 2.379456 4.123590 
1 1 1    0   21   10 o  515.666   2.9327  2660.28   30.196  2653.87   41.513  2667.49   44.004  515.014   4.0302  516.318   4.2613 -1.303528 5.865306 
1 1 1    0   21   11 o  330.792   2.0639  1094.38   13.651  1102.52   19.556  1086.64   19.064  331.991   2.9453  329.593   2.8920 2.397766 4.127770 
1 1 1    0   21   12 o  212.969   1.7815  453.806   7.5805  456.905   10.510  450.446   10.944  213.729   2.4588  212.210   2.5785 1.518494 3.562912 
1 1 1    0   21   13 o  219.472   1.8943  481.107   8.3080  464.236   11.470  499.728   12.050  215.430   2.6621  223.513   2.6956 -8.082672 3.788528 
1 1 1    0   21   14 o  160.783   1.6265  259.256   5.2130  269.053   7.1748  248.300   7.5870  164.011   2.1873  157.555   2.4077 6.455811 3.252910 
1 1 1    0   21   15 o  349.968   2.1330  1225.13   14.927  1233.63   21.341  1216.98   20.886  351.155   3.0388  348.780   2.9941 2.374420 4.265974 
1 1 1    0   21   16 o  531.324   3.0636  2825.38   32.552  2803.03   45.691  2848.42   46.388  529.192   4.3171  533.456   4.3479 -4.263794 6.127123 
1 1 1    0   21   17 o  259.408   1.9380  672.448   10.041  686.704   14.649  659.815   13.790  261.996   2.7956  256.819   2.6847 5.176422 3.875940 
1 1 1    0   21   18 f  221.571   1.5848  491.587   7.0126  480.031   10.122  502.253   9.7245  219.062   2.3103  224.079   2.1699 -5.017166 3.169522 
1 1 1    0   21   19 o  316.635   1.7635  1002.22   11.161  981.399   15.469  1024.82   16.119  313.209   2.4695  320.061   2.5182 -6.851685 3.526989 
1 1 1    0   21   20 o  181.796   1.3179  330.607   4.7915  328.384   6.8035  332.794   6.7490  181.189   1.8775  182.402   1.8500 -1.213333 2.635825 
1 1 1    0   21   21 o  109.376   1.2938  119.719   2.8161  120.203   3.8018  119.132   4.1919  109.622   1.7340  109.130   1.9206 0.4927444 2.587581 
1 1 1    0   21   22 o  180.810   1.2308  327.009   4.4471  326.787   6.1626  327.250   6.4240  180.747   1.7048  180.873   1.7758 -0.1259613 2.461657 
1 1 1    0   21   23 o  298.223   1.6542  889.892   9.8654  891.620   13.857  888.116   14.048  298.517   2.3210  297.928   2.3576 0.5898132 3.308415 
1 1 1    0   21   24 o  147.386   1.2146  216.602   3.5547  211.744   4.7274  222.923   5.3920  145.493   1.6246  149.279   1.8060 -3.785995 2.429213 
1 1 1    0   21   25 o  190.048   1.2381  361.272   4.7045  363.193   6.7457  359.453   6.5644  190.538   1.7702  189.556   1.7315 0.9820251 2.476227 
1 1 1    0   21   26 o  146.072   1.0751  213.442   3.1402  213.375   4.3995  213.512   4.4836  146.049   1.5062  146.096   1.5345 -0.4594421E-01 2.150158 
1 1 1    0   21   27 o   76.453   1.0998   58.458   1.6805   58.868   2.4251   58.078   2.3309   76.710   1.5807   76.195   1.5296 0.5152512 2.199564 
1 1 1    0   21   28 o   72.304   1.2391   52.285   1.7891   51.921   2.4580   52.694   2.6091   72.038   1.7060   72.570   1.7976 -0.5322189 2.478292 
1 1 1    0   21   29 o   32.805   2.0926   10.790   1.3641   12.438   1.9601   9.2413   1.8996   35.240   2.7810   30.370   3.1275 4.870756 4.185125 
1 1 1    0   21   30 o   65.688   1.4978   43.103   1.9618   44.321   2.9065   42.084   2.6587   66.536   2.1842   64.840   2.0502 1.696167 2.995633 
1 1 1    0   21   31 o   82.416   0.9868   67.937   1.6260   65.441   2.2789   70.526   2.3208   80.874   1.4089   83.958   1.3821 -3.084419 1.973620 
1 1 1    0   21   32 o   19.962   2.7642   4.0674   1.0777   5.2655   1.5801   3.0251   1.4738   22.907   3.4489   17.018   4.3207 5.889160 5.528456 
1 1 1    0   21   33 o   44.001   1.3644   19.477   1.1923   20.315   1.6153   18.474   1.7673   45.050   1.7928   42.953   2.0572 2.096958 2.728819 
1 1 1    0   21   34 o  170.736   1.0088  291.446   3.4381  295.894   5.0377  287.567   4.7040  171.952   1.4649  169.521   1.3874 2.430389 2.017616 
1 1 1    0   21   35 o  183.551   1.1132  337.070   4.0831  341.299   5.9091  333.206   5.6485  184.649   1.6001  182.453   1.5479 2.196259 2.226306 
1 1 1    0   21   36 o  118.554   0.8606  140.460   2.0342  142.871   3.0091  138.430   2.7604  119.488   1.2592  117.621   1.1734 1.866333 1.721177 
1 1 1    0   21   37 o  135.181   0.8666  182.760   2.3415  185.708   3.3834  180.049   3.2438  136.226   1.2418  134.137   1.2091 2.089310 1.733248 
1 1 1    0   21   38 o   14.859   2.5216   2.3266   0.7418   2.0471   1.0814   2.5751   1.0195   14.018   3.7732   15.701   3.3460 -1.682966 5.043123 
1 1 1    0   21   39 o  112.986   0.7737  127.846   1.7453  129.564   2.4079  125.945   2.5332  113.788   1.0581  112.183   1.1290 1.605423 1.547332 
1 1 1    0   21   40 o   45.585   0.8695   20.818   0.7920   21.340   1.1052   20.268   1.1354   46.174   1.1968   44.997   1.2617 1.176479 1.738971 
1 1 1    0   21   41 o   59.068   0.7141   34.860   0.8423   33.960   1.1540   35.886   1.2323   58.255   0.9905   59.882   1.0290 -1.627224 1.428240 
1 1 1    0   21   42 o   50.574   0.8435   25.623   0.8518   27.417   1.2100   23.860   1.1994   52.332   1.1561   48.817   1.2285 3.515240 1.686927 
1 1 1    0   21   43 o   39.965   0.7890   16.009   0.6297   16.433   0.8751   15.554   0.9069   40.515   1.0799   39.414   1.1505 1.101692 1.577926 
1 1 1    0   21   44 o   53.067   0.6284   28.132   0.6655   27.435   0.9068   28.946   0.9798   52.357   0.8660   53.777   0.9109 -1.420200 1.256887 
1 1 1    0   21   45 o   64.800   0.6448   41.906   0.8151   41.469   1.0410   42.599   1.3105   64.372   0.8086   65.229   1.0046 -0.8570633 1.289561 
1 1 1    0   21   46 o   60.910   0.5394   37.003   0.6531   36.031   0.8719   38.246   0.9858   60.004   0.7265   61.816   0.7974 -1.811897 1.078703 
1 1 1    0   21   47 o   14.884   1.2032   2.2082   0.3459   2.1593   0.4337   2.2936   0.5735   14.669   1.4784   15.100   1.8988 -0.4316702 2.406462 
1 1 1    0   21   48 o   50.265   0.6983   25.275   0.7015   24.428   0.9685   26.209   1.0174   49.382   0.9806   51.149   0.9945 -1.766815 1.396674 
1 1 1    0   21   49 o   54.599   0.6867   29.635   0.7445   31.794   1.1366   28.012   0.9852   56.323   1.0090   52.876   0.9317 3.447044 1.373375 
1 1 1    0   21   50 o   53.125   0.6714   28.256   0.7125   28.963   1.0387   27.628   0.9792   53.749   0.9662   52.501   0.9326 1.248173 1.342870 
1 1 1    0   21   51 o   23.774   1.1259   5.7310   0.5288   5.4498   0.8019   5.9474   0.7035   23.239   1.7253   24.309   1.4469 -1.070354 2.251750 
1 1 1    0   21   52 o   33.692   0.7870   11.367   0.5262   11.687   0.8005   11.124   0.6982   34.099   1.1737   33.285   1.0489 0.8138542 1.574097 
1 1 1    0   21   53 o   22.073   1.0780   4.9150   0.4752   5.3064   0.6891   4.5602   0.6561   22.912   1.5037   21.234   1.5450 1.678400 2.155927 
1 1 1    0   21   54 o   37.981   0.7546   14.613   0.5646   15.121   0.7445   13.927   0.8660   38.785   0.9598   37.177   1.1647 1.608284 1.509216 
1 1 1    0   21   55 o   17.279   1.1510   3.0215   0.3954   3.2189   0.5990   2.8691   0.5264   17.764   1.6860   16.793   1.5674 0.9706993 2.302030 
1 1 1    0   21   56 o   31.561   0.6175   10.003   0.3850   10.160   0.5948   9.8904   0.5050   31.758   0.9365   31.364   0.8050 0.3938217 1.234966 
1 1 1    0   21   57 o   13.665   1.1802   1.8557   0.3120   1.6830   0.3876   2.1737   0.5259   12.825   1.5112   14.504   1.8131 -1.678452 2.360339 
1 1 1    0   21   58 o   13.866   0.9801   1.9849   0.2696   2.2034   0.3744   1.7496   0.3885   14.691   1.2742   13.042   1.4895 1.648902 1.960136 
1 1 1    0   21   59 o   18.406   0.6325   3.4369   0.2303   3.4859   0.3054   3.3722   0.3507   18.576   0.8220   18.237   0.9615 0.3392105 1.264984 
1 1 1    0   21   60 o   8.0087   1.2590   0.6976   0.1951   0.6608   0.2586   0.7462   0.2972   7.7825   1.7082   8.2348   1.8501 -0.4522300 2.518096 
1 1 1    0   21   61 o   9.2593   0.8696   0.8843   0.1595   1.0583   0.2322   0.7290   0.2194   10.140   1.1451   8.3788   1.3092 1.760926 1.739276 
1 1 1    0   21   62 o   8.7809   0.9309   0.7928   0.1564   0.8744   0.2676   0.7505   0.1927   9.0604   1.4769   8.5014   1.1335 0.5589561 1.861706 
1 1 1    0   21   63 o   13.007   0.5620   1.7616   0.1350   1.6469   0.2381   1.8159   0.1639   12.631   0.9427   13.384   0.6122 -0.7537537 1.124029 
1 1 1    0   21   64 o   5.2111   1.1253   0.3182   0.1303   0.2208   0.2190   0.3716   0.1621   4.6918   1.7462   5.7304   1.4198 -1.038620 2.250629 
1 1 1    0   21   65 o   5.1371   1.0929   0.3068   0.1196   0.2943   0.1963   0.3142   0.1508   5.0445   1.6704   5.2298   1.4096 -0.1852894 2.185711 
1 1 1    0   21   66 o   3.0550   0.9272   0.0163   0.1041  -0.0789   0.1718   0.0715   0.1308   2.8729   1.3157   3.2371   1.3069 -0.3641424 1.854482 
1 1 1    0   21   67 o   3.8486   0.9989   0.1585   0.1007   0.1503   0.1521   0.1648   0.1343   3.8248   1.4481   3.8724   1.3764 -0.4761815E-01 1.997844 
1 1 1    0   21   68 o   9.6487   0.5290   1.0440   0.0816   0.8830   0.1718   1.0910   0.0928   8.9640   0.9581   10.333   0.4490 -1.369368 1.058098 
1 1 1    0   21   69 o   3.0921   0.8913   0.0821   0.0844   0.0625   0.1476   0.0916   0.1028   3.1296   1.3351   3.0546   1.1813 0.7500839E-01 1.782686 
1 1 1    0   21   70 o   3.9842   0.9703   0.1970   0.0946   0.1605   0.1339   0.2333   0.1336   3.6918   1.3673   4.2767   1.3772 -0.5848792 1.940695 
1 1 1    0   21   71 o   4.8099   0.8002   0.2407   0.0859   0.4945   0.1388   0.0833   0.1093   6.5910   1.0528   3.0289   1.2055 3.562100 1.600454 
1 1 1    0   21   72 o   3.4245   0.8605   0.1301   0.0748   0.1730   0.1114   0.0949   0.1009   3.7775   1.2581   3.0714   1.1744 0.7061186 1.721068 
1 1 1    0   21   73 o   4.9373   0.7721   0.2938   0.0770   0.1916   0.1117   0.3862   0.1062   3.9499   1.2575   5.9248   0.8962 -1.974948 1.544162 
1 1 1    0   21   74 o   2.8336   0.7692   0.0761   0.0612   0.0742   0.0892   0.0779   0.0842   2.8326   1.0994   2.8347   1.0762 -0.2051115E-02 1.538482 
1 1 1    0   21   75 f   3.3255   0.7152   0.1251   0.0526   0.1614   0.0774   0.0937   0.0718   3.7187   1.0130   2.9322   1.0100 0.7865109 1.430473 
1 1 1    0   21   76 o   2.1284   0.6572   0.0009   0.0521   0.0051   0.0810  -0.0021   0.0681   2.2340   0.9716   2.0227   0.8852 0.2112448 1.314338 
1 1 1    0   22    0 o  187.630   1.6301  352.242   8.6480  352.242   8.6480  352.242   8.6480  187.630   2.3053  187.630   2.3053 0.000000 0.000000 
1 1 1    0   22    1 o  270.389   1.8786  731.222   10.143  730.157   13.955  732.415   14.769  270.182   2.5825  270.596   2.7289 -0.4137573 3.757111 
1 1 1    0   22    2 o  402.537   2.3032  1620.88   18.541  1613.45   26.049  1628.51   26.398  401.603   3.2431  403.472   3.2714 -1.869324 4.606457 
1 1 1    0   22    3 o  342.642   2.0283  1174.20   13.898  1163.48   19.471  1185.34   19.844  341.049   2.8546  344.236   2.8824 -3.187042 4.056680 
1 1 1    0   22    4 o  351.013   2.1683  1232.52   15.222  1229.82   21.505  1235.23   21.550  350.627   3.0667  351.399   3.0663 -0.7716980 4.336628 
1 1 1    0   22    5 o  393.410   2.3078  1548.65   18.136  1541.52   26.264  1555.16   25.075  392.539   3.3454  394.280   3.1798 -1.741028 4.615527 
1 1 1    0   22    6 o  205.488   1.7645  421.523   7.1278  426.836   11.193  417.898   9.2449  206.571   2.7092  204.405   2.2614 2.165604 3.528957 
1 1 1    0   22    7 o  342.997   2.1330  1176.42   14.625  1191.45   21.065  1162.44   20.321  345.110   3.0519  340.885   2.9806 4.224701 4.265915 
1 1 1    0   22    8 o   75.715   2.1964   57.360   3.3204   57.189   4.8336   57.512   4.5692   75.607   3.1965   75.823   3.0131 -0.2155457 4.392758 
1 1 1    0   22    9 o  194.748   1.7127  379.042   6.6629  385.651   9.6950  373.127   9.1723  196.354   2.4688  193.141   2.3745 3.212555 3.425356 
1 1 1    0   22   10 o  325.297   2.1864  1058.30   14.221  1075.33   20.365  1042.08   19.869  327.851   3.1058  322.744   3.0781 5.107635 4.372718 
1 1 1    0   22   11 o  203.412   1.5632  413.880   6.3593  416.473   8.9639  411.252   9.0231  204.053   2.1965  202.770   2.2250 1.283615 3.126479 
1 1 1    0   22   12 o  210.789   1.6711  444.034   7.0406  455.878   10.174  433.151   9.7528  213.483   2.3830  208.095   2.3433 5.388474 3.342114 
1 1 1    0   22   13 o  333.181   2.1115  1111.07   14.050  1119.54   19.394  1101.72   20.381  334.522   2.8988  331.840   3.0709 2.682495 4.222969 
1 1 1    0   22   14 o  349.326   2.0234  1220.81   14.135  1218.77   19.825  1222.92   20.159  349.030   2.8400  349.622   2.8830 -0.5922241 4.046869 
1 1 1    0   22   15 o  335.339   1.9044  1124.56   12.760  1134.84   18.503  1115.25   17.619  336.796   2.7469  333.883   2.6386 2.912811 3.808845 
1 1 1    0   22   16 o  338.830   2.0581  1148.75   13.946  1152.22   19.644  1145.23   19.802  339.347   2.8944  338.313   2.9266 1.033722 4.116164 
1 1 1    0   22   17 o  139.956   1.3229  195.803   3.7015  200.345   5.3276  191.564   5.1466  141.524   1.8822  138.388   1.8595 3.135880 2.645843 
1 1 1    0   22   18 o  271.100   1.6737  734.470   9.0503  724.259   12.316  746.457   13.344  269.059   2.2887  273.142   2.4426 -4.083374 3.347342 
1 1 1    0   22   19 o  161.271   1.3933  260.119   4.4906  258.694   6.2216  261.668   6.4882  160.811   1.9344  161.730   2.0059 -0.9194183 2.786686 
1 1 1    0   22   20 o  252.297   1.6454  636.406   8.1446  634.423   10.533  639.356   12.844  251.822   2.0913  252.773   2.5407 -0.9505920 3.290722 
1 1 1    0   22   21 o  207.111   1.3866  429.196   5.7425  435.727   8.0940  422.578   8.1484  208.699   1.9392  205.524   1.9824 3.174927 2.773103 
1 1 1    0   22   22 f  196.423   1.2031  385.959   4.7259  386.563   6.6486  385.342   6.7186  196.579   1.6911  196.268   1.7116 0.3113708 2.406107 
1 1 1    0   22   23 o   60.381   1.7580   36.858   2.0974   33.567   3.1326   39.532   2.8237   57.909   2.7048   62.853   2.2463 -4.943840 3.515914 
1 1 1    0   22   24 o  100.565   1.0471  101.149   2.1058  102.425   3.0036   99.916   2.9533  101.188   1.4842   99.942   1.4775 1.246864 2.094212 
1 1 1    0   22   25 o   79.228   1.2379   62.698   1.9572   64.304   2.8792   61.318   2.6686   80.169   1.7957   78.288   1.7043 1.881546 2.475769 
1 1 1    0   22   26 o  105.409   0.9693  111.151   2.0435  110.120   2.8909  112.181   2.8889  104.920   1.3777  105.898   1.3640 -0.9778442 1.938672 
1 1 1    0   22   27 f  103.787   0.9393  107.740   1.9496  108.621   2.7838  106.892   2.7312  104.203   1.3357  103.370   1.3211 0.8323517 1.878688 
1 1 1    0   22   28 o   39.450   1.5756   15.581   1.2394   17.252   1.7764   13.995   1.7299   41.514   2.1396   37.387   2.3135 4.126637 3.151222 
1 1 1    0   22   29 o   77.251   0.9601   59.691   1.4821   60.078   2.1427   59.336   2.0522   77.491   1.3826   77.012   1.3324 0.4787598 1.920106 
1 1 1    0   22   30 o   12.557   3.2001   1.3219   1.0282   1.2355   1.5102   1.3966   1.4038   12.486   4.5970   12.627   4.4532 -0.1409721 6.400267 
1 1 1    0   22   31 o   49.392   1.2911   24.389   1.2710   24.798   1.8842   24.048   1.7216   49.770   1.8929   49.015   1.7562 0.7545891 2.582136 
1 1 1    0   22   32 o   63.321   1.0875   39.907   1.3685   42.011   2.0751   38.288   1.8206   64.788   1.6015   61.855   1.4716 2.933357 2.174949 
1 1 1    0   22   33 o   64.295   1.0316   41.415   1.3252   39.778   1.8901   42.998   1.8585   63.043   1.4991   65.548   1.4176 -2.504841 2.063247 
1 1 1    0   22   34 o   74.622   1.0403   56.142   1.5236   58.008   1.9915   53.509   2.3660   76.136   1.3079   73.109   1.6181 3.026321 2.080619 
1 1 1    0   22   35 o   82.409   0.9023   67.982   1.4864   67.287   2.1299   68.641   2.0753   81.998   1.2987   82.821   1.2529 -0.8229218 1.804582 
1 1 1    0   22   36 o   78.186   0.8232   61.109   1.2859   62.436   1.8696   59.918   1.7714   78.989   1.1835   77.382   1.1446 1.607422 1.646400 
1 1 1    0   22   37 o   35.839   1.1433   12.689   0.8135   14.390   1.2452   11.422   1.0745   37.905   1.6425   33.772   1.5907 4.133030 2.286505 
1 1 1    0   22   38 o   73.156   0.7571   53.429   1.0996   54.575   1.6666   52.546   1.4633   73.846   1.1284   72.466   1.0096 1.380241 1.514147 
1 1 1    0   22   39 o  171.112   1.0269  293.290   3.4968  294.002   4.7188  292.422   5.2077  171.355   1.3769  170.869   1.5239 0.4855347 2.053804 
1 1 1    0   22   40 o   94.145   0.8295   88.653   1.5366   88.319   1.9995   89.134   2.4017   93.938   1.0643   94.353   1.2727 -0.4150085 1.659047 
1 1 1    0   22   41 o   22.394   1.5000   5.0518   0.6694   5.4325   0.9350   4.6514   0.9589   23.267   2.0092   21.521   2.2278 1.746296 3.000035 
1 1 1    0   22   42 o  108.200   0.7142  117.190   1.5455  117.261   2.1774  117.118   2.1940  108.233   1.0059  108.166   1.0142 0.6695557E-01 1.428415 
1 1 1    0   22   43 o   28.912   1.0343   8.4030   0.5958   9.2100   0.8403   7.5873   0.8448   30.316   1.3860   27.509   1.5356 2.806698 2.068525 
1 1 1    0   22   44 o   60.470   0.6212   36.597   0.7510   36.473   1.0474   36.727   1.0772   60.365   0.8676   60.574   0.8892 -0.2085915 1.242305 
1 1 1    0   22   45 o   44.386   0.6536   19.702   0.5796   19.232   0.7989   20.225   0.8423   43.828   0.9113   44.944   0.9370 -1.115871 1.307132 
1 1 1    0   22   46 o   46.111   0.6175   21.287   0.5686   21.246   0.7827   21.333   0.8274   46.065   0.8495   46.156   0.8963 -0.9112930E-01 1.234953 
1 1 1    0   22   47 o   33.069   0.8886   10.635   0.5461   11.863   0.9968   10.109   0.6528   34.375   1.4498   31.763   1.0276 2.611382 1.777110 
1 1 1    0   22   48 o   40.549   0.5047   16.274   0.3965   15.738   0.4981   17.201   0.6550   39.654   0.6281   41.444   0.7902 -1.790649 1.009399 
1 1 1    0   22   49 o   10.606   2.3814   1.1396   0.5777   0.8542   0.8334   1.4037   0.8017   9.6841   3.4295   11.528   3.3051 -1.844031 4.762853 
1 1 1    0   22   50 o   26.333   1.0252   6.9963   0.5386   6.5913   0.7730   7.3782   0.7508   25.583   1.5108   27.082   1.3861 -1.499086 2.050315 
1 1 1    0   22   51 o   19.499   1.2766   3.8564   0.4965   3.7355   0.7222   3.9648   0.6837   19.198   1.8808   19.799   1.7266 -0.6012478 2.553209 
1 1 1    0   22   52 o   15.314   1.3395   2.3856   0.4101   2.2960   0.5770   2.4771   0.5829   15.019   1.9209   15.608   1.8674 -0.5886545 2.678994 
1 1 1    0   22   53 o   10.995   2.0383   1.2724   0.4560   0.9755   0.6029   1.6695   0.6973   9.5868   2.8988   12.404   2.8661 -2.816869 4.076502 
1 1 1    0   22   54 o   52.817   0.5185   27.944   0.5456   28.656   0.8117   27.357   0.7370   53.422   0.7597   52.211   0.7058 1.210865 1.036964 
1 1 1    0   22   55 o   21.021   0.7913   4.4708   0.3322   4.2929   0.4754   4.6406   0.4645   20.605   1.1536   21.437   1.0834 -0.8320999 1.582534 
1 1 1    0   22   56 o   5.5684   1.5934   0.1524   0.2805   0.0026   0.4214   0.2716   0.3759   5.2059   2.2395   5.9310   2.2673 -0.7250896 3.186868 
1 1 1    0   22   57 o   7.1085   1.6546   0.5261   0.2771   0.3936   0.4036   0.6441   0.3810   6.5230   2.3789   7.6940   2.3002 -1.171014 3.309114 
1 1 1    0   22   58 o   6.2709   1.5907   0.3663   0.2565   0.4837   0.3739   0.2619   0.3524   6.8246   2.3051   5.7172   2.1926 1.107469 3.181389 
1 1 1    0   22   59 o   6.4444   1.4630   0.4157   0.2211   0.6369   0.3324   0.2402   0.2961   7.5535   2.1165   5.3353   2.0204 2.218240 2.925962 
1 1 1    0   22   60 o   14.475   0.6375   2.1384   0.1804   2.1607   0.2326   2.1049   0.2857   14.598   0.7966   14.353   0.9954 0.2449770 1.274934 
1 1 1    0   22   61 f   17.488   0.5548   3.1169   0.1924   3.0862   0.2908   3.1408   0.2566   17.391   0.8361   17.586   0.7295 -0.1954193 1.109615 
1 1 1    0   22   62 f   19.538   0.4654   3.9399   0.1755   3.6117   0.2815   4.1484   0.2244   18.818   0.7480   20.257   0.5539 -1.439177 0.9308105 
1 1 1    0   22   63 o   8.1298   0.9724   0.8453   0.1343   0.4362   0.2273   1.0645   0.1664   6.0929   1.7643   10.167   0.8184 -4.073694 1.944880 
1 1 1    0   22   64 o   10.446   0.5890   1.1523   0.1174   1.0575   0.1929   1.2080   0.1479   10.036   0.9610   10.855   0.6811 -0.8192883 1.177952 
1 1 1    0   22   65 o   4.2788   1.0593   0.2016   0.1117   0.1751   0.1748   0.2199   0.1452   4.1533   1.5573   4.4042   1.4364 -0.2508554 2.118577 
1 1 1    0   22   66 o   9.2357   0.4932   0.8865   0.0852   0.8824   0.1491   0.8884   0.1038   9.1586   0.8139   9.3129   0.5574 -0.1543093 0.9864237 
1 1 1    0   22   67 o   2.7624   0.8503   0.0027   0.0927  -0.1373   0.1599   0.0736   0.1138   2.4890   1.1830   3.0357   1.2216 -0.5467072 1.700540 
1 1 1    0   22   68 o   3.5758   0.9666   0.1345   0.0935   0.1938   0.1550   0.1005   0.1172   3.9568   1.4699   3.1947   1.2558 0.7620351 1.933266 
1 1 1    0   22   69 o   7.7799   0.5169   0.6901   0.0702   0.5394   0.1272   0.7561   0.0842   6.9925   0.9098   8.5673   0.4912 -1.574770 1.033897 
1 1 1    0   22   70 o   3.8213   0.8377   0.1769   0.0689   0.1627   0.1221   0.1835   0.0835   3.6920   1.3122   3.9506   1.0417 -0.2586112 1.675362 
1 1 1    0   22   71 o   5.7155   0.5115   0.3189   0.0380   0.3099   0.0404   0.3891   0.1129   5.5210   0.3656   5.9101   0.9555 -0.3891029 1.023089 
1 1 1    0   22   72 o   2.8477   0.8449   0.0491   0.0811   0.0301   0.1097   0.0719   0.1204   2.6778   1.1470   3.0175   1.2408 -0.3396730 1.689733 
1 1 1    0   22   73 o   2.8578   0.8165   0.0555   0.0742   0.0049   0.1013   0.1138   0.1088   2.4540   1.0770   3.2617   1.2275 -0.8076105 1.632964 
1 1 1    0   22   74 o   2.6313   0.7677   0.0452   0.0654   0.0463   0.0903   0.0440   0.0949   2.6193   1.0754   2.6433   1.0960 -0.2404761E-01 1.535473 
1 1 1    0   22   75 o   3.4562   0.7478   0.1365   0.0570   0.1069   0.0771   0.1724   0.0848   3.0928   1.0465   3.8196   1.0683 -0.7268085 1.495506 
1 1 1    0   23    0 o  199.548   2.2720  398.599   12.816  398.599   12.816  398.599   12.816  199.548   3.2131  199.548   3.2131 0.000000 0.000000 
1 1 1    0   23    1 o  383.685   2.4408  1472.93   18.730  1478.28   26.581  1467.65   26.396  384.376   3.4577  382.993   3.4460 1.383392 4.881637 
1 1 1    0   23    2 o  280.218   2.4432  785.663   13.692  787.100   19.383  784.231   19.345  280.474   3.4554  279.962   3.4550 0.5115967 4.886342 
1 1 1    0   23    3 o  309.489   2.0312  956.091   12.519  980.396   18.683  936.283   16.866  313.046   2.9841  305.932   2.7565 7.114227 4.062434 
1 1 1    0   23    4 o  249.342   1.8210  621.907   9.0808  621.304   12.793  622.519   12.892  249.220   2.5667  249.463   2.5839 -0.2430725 3.642026 
1 1 1    0   23    5 f  134.112   1.7993  180.140   4.7610  178.548   7.3458  181.293   6.2520  133.597   2.7492  134.627   2.3220 -1.030380 3.598583 
1 1 1    0   23    6 o  103.308   1.8458  106.857   3.8017  105.503   5.5838  108.028   5.1906  102.696   2.7186  103.920   2.4974 -1.224472 3.691606 
1 1 1    0   23    7 o  215.439   1.6637  464.278   7.1424  464.315   9.6976  464.235   10.559  215.451   2.2505  215.428   2.4507 0.2362061E-01 3.327313 
1 1 1    0   23    8 o  224.127   1.7200  502.596   7.7083  511.322   10.858  493.729   10.945  226.089   2.4012  222.164   2.4634 3.925339 3.440017 
1 1 1    0   23    9 o  164.409   1.6713  271.021   5.4827  284.477   7.6300  256.655   7.8836  168.640   2.2622  160.178   2.4609 8.462723 3.342698 
1 1 1    0   23   10 o  210.864   1.5730  444.994   6.6303  432.642   9.4315  457.062   9.3229  207.969   2.2675  213.760   2.1807 -5.791077 3.145963 
1 1 1    0   23   11 o   89.807   1.6235   80.679   2.9150   80.771   4.1777   80.591   4.0693   89.857   2.3247   89.758   2.2668 0.9935760E-01 3.246937 
1 1 1    0   23   12 o  107.078   1.4477  114.732   3.0970  115.647   4.2918  113.738   4.4734  107.524   1.9957  106.632   2.0976 0.8929367 2.895341 
1 1 1    0   23   13 o  381.216   2.1788  1452.83   16.494  1442.02   22.015  1466.66   24.904  379.616   2.8996  382.815   3.2528 -3.198517 4.357544 
1 1 1    0   23   14 o   63.600   1.9796   40.774   2.4722   42.159   3.2351   38.829   3.8328   64.913   2.4919   62.288   3.0767 2.624489 3.959260 
1 1 1    0   23   15 o  200.431   1.3348  401.896   5.3495  404.102   7.5043  399.616   7.6278  200.991   1.8668  199.871   1.9082 1.120132 2.669503 
1 1 1    0   23   16 o  197.091   1.3149  388.564   5.1813  388.009   7.2363  389.147   7.4222  196.947   1.8371  197.234   1.8816 -0.2870331 2.629702 
1 1 1    0   23   17 o  118.270   1.2286  139.917   2.9059  137.726   4.0971  142.135   4.1221  117.338   1.7458  119.202   1.7291 -1.863731 2.457144 
1 1 1    0   23   18 o  110.342   1.1948  121.681   2.6349  118.999   3.6457  124.615   3.8125  109.070   1.6713  111.614   1.7079 -2.543495 2.389590 
1 1 1    0   23   19 o  171.781   1.1911  294.960   4.0905  303.759   5.8838  286.728   5.6906  174.258   1.6883  169.303   1.6806 4.955170 2.382143 
1 1 1    0   23   20 o  200.403   1.3138  401.717   5.2648  405.388   7.5312  398.208   7.3627  201.297   1.8707  199.508   1.8452 1.789581 2.627585 
1 1 1    0   23   21 o  219.693   1.3176  482.849   5.7886  480.570   8.1145  485.211   8.2599  219.165   1.8512  220.220   1.8754 -1.054398 2.635169 
1 1 1    0   23   22 o   82.885   1.1457   68.727   1.8992   68.801   2.6752   68.652   2.6968   82.930   1.6129   82.839   1.6277 0.9049988E-01 2.291490 
1 1 1    0   23   23 o  139.941   1.2188  194.541   3.3855  185.340   4.4778  206.821   5.1728  136.109   1.6449  143.774   1.7989 -7.665131 2.437614 
1 1 1    0   23   24 o  145.696   1.2381  212.331   3.6041  213.684   5.2240  211.103   4.9788  146.137   1.7874  145.255   1.7138 0.8820343 2.476258 
1 1 1    0   23   25 o  174.823   1.1632  305.819   4.0539  305.590   5.9783  306.014   5.5157  174.758   1.7104  174.887   1.5769 -0.1291504 2.326431 
1 1 1    0   23   26 o   79.642   1.0175   63.474   1.6194   63.110   2.3338   63.812   2.2488   79.421   1.4693   79.863   1.4079 -0.4421082 2.034923 
1 1 1    0   23   27 o   38.748   1.5710   15.148   1.2082   13.461   1.7476   16.693   1.6722   36.662   2.3834   40.835   2.0475 -4.172531 3.142075 
1 1 1    0   23   28 o   38.834   1.5006   15.113   1.1642   14.768   1.6742   15.436   1.6200   38.402   2.1798   39.265   2.0628 -0.8626556 3.001119 
1 1 1    0   23   29 o   39.023   1.4233   15.232   1.1096   15.551   1.6151   14.947   1.5269   39.409   2.0492   38.638   1.9759 0.7712898 2.846657 
1 1 1    0   23   30 o  106.032   0.9756  112.479   2.0649  112.832   3.0178  112.169   2.8315  106.187   1.4210  105.878   1.3372 0.3085556 1.951214 
1 1 1    0   23   31 o   97.100   0.8333   94.322   1.6181   95.753   2.3009   92.921   2.2760   97.829   1.1760   96.371   1.1809 1.457726 1.666565 
1 1 1    0   23   32 o  147.013   0.9708  216.229   2.8536  218.980   4.0934  213.627   3.9802  147.921   1.3836  146.104   1.3621 1.817566 1.941593 
1 1 1    0   23   33 o  110.687   0.8320  122.505   1.8398  124.380   2.6721  120.814   2.5370  111.490   1.1983  109.883   1.1544 1.607063 1.663930 
1 1 1    0   23   34 o  142.849   0.9658  204.076   2.7574  208.663   3.9854  199.863   3.8190  144.386   1.3801  141.311   1.3513 3.074509 1.931507 
1 1 1    0   23   35 o   44.329   1.1667   19.696   1.0333   19.196   1.4821   20.169   1.4415   43.779   1.6927   44.879   1.6059 -1.099537 2.333312 
1 1 1    0   23   36 o   26.154   1.9301   6.8901   0.9875   6.7742   1.5619   6.9673   1.2746   25.958   3.0085   26.350   2.4186 -0.3923626 3.860188 
1 1 1    0   23   37 o   59.573   0.8317   35.506   0.9895   35.811   1.4410   35.233   1.3612   59.815   1.2046   59.332   1.1471 0.4823799 1.663386 
1 1 1    0   23   38 f   58.866   0.8804   34.794   1.0298   35.678   1.3900   33.717   1.5334   59.702   1.1641   58.030   1.3212 1.671886 1.760857 
1 1 1    0   23   39 f  168.482   1.0379  284.458   3.4919  286.280   4.8162  282.439   5.0703  169.060   1.4244  167.905   1.5099 1.154831 2.075726 
1 1 1    0   23   40 o   36.124   1.0124   13.055   0.7309   12.417   1.0126   13.748   1.0559   35.205   1.4382   37.044   1.4252 -1.838871 2.024749 
1 1 1    0   23   41 o   57.677   0.7227   33.275   0.8332   34.797   1.1960   31.841   1.1613   58.957   1.0143   56.397   1.0296 2.560596 1.445300 
1 1 1    0   23   42 o   46.696   0.7569   21.833   0.7068   21.796   0.9924   21.872   1.0070   46.656   1.0635   46.736   1.0773 -0.8007050E-01 1.513812 
1 1 1    0   23   43 o   34.589   0.9168   11.999   0.6334   12.731   0.8973   11.271   0.8942   35.645   1.2587   33.534   1.3333 2.110821 1.833629 
1 1 1    0   23   44 o   36.376   0.8287   13.298   0.6010   14.298   0.8423   12.261   0.8579   37.776   1.1148   34.976   1.2264 2.800743 1.657341 
1 1 1    0   23   45 o   48.985   0.6446   24.021   0.6313   23.757   0.8776   24.303   0.9087   48.708   0.9008   49.263   0.9224 -0.5546494 1.289282 
1 1 1    0   23   46 o   71.330   0.6744   50.963   0.9365   50.998   1.5083   50.941   1.1947   71.335   1.0572   71.324   0.8375 0.1070404E-01 1.348754 
1 1 1    0   23   47 o   33.176   0.6867   11.005   0.4542   10.721   0.6149   11.346   0.6738   32.709   0.9399   33.643   1.0013 -0.9341736 1.373347 
1 1 1    0   23   48 o   36.426   0.5785   13.221   0.4180   12.756   0.5526   13.843   0.6389   35.684   0.7743   37.167   0.8595 -1.482372 1.156901 
1 1 1    0   23   49 o   28.810   0.7161   8.3325   0.3363   8.3366   0.3785   8.3172   0.7325   28.853   0.6559   28.766   1.2732 0.8796501E-01 1.432210 
1 1 1    0   23   50 o   21.454   0.9690   4.5075   0.3754   4.9405   0.7178   4.3445   0.4404   22.111   1.6231   20.797   1.0588 1.314032 1.937924 
1 1 1    0   23   51 o   53.239   0.5935   28.405   0.6306   27.906   0.8602   28.985   0.9270   52.740   0.8156   53.739   0.8625 -0.9995117 1.187058 
1 1 1    0   23   52 o   64.150   0.5372   41.308   0.6883   41.667   0.9519   40.916   0.9966   64.447   0.7385   63.852   0.7804 0.5951462 1.074407 
1 1 1    0   23   53 o   14.870   1.2530   2.2739   0.3704   2.0442   0.5327   2.4890   0.5153   14.117   1.8868   15.624   1.6492 -1.506783 2.505963 
1 1 1    0   23   54 o   20.893   0.8087   4.4084   0.3374   4.5061   0.4923   4.3219   0.4634   21.106   1.1663   20.679   1.1205 0.4266949 1.617363 
1 1 1    0   23   55 o   20.620   0.6861   4.3005   0.2818   4.2040   0.4154   4.3827   0.3835   20.395   1.0183   20.845   0.9198 -0.4493046 1.372195 
1 1 1    0   23   56 o   14.525   0.9190   2.1445   0.2622   2.2169   0.4145   2.0962   0.3385   14.701   1.4097   14.350   1.1796 0.3516817 1.838097 
1 1 1    0   23   57 o   5.9272   1.4519   0.3257   0.2230   0.1175   0.3245   0.5119   0.3069   4.9776   2.0404   6.8768   2.0661 -1.899130 2.903816 
1 1 1    0   23   58 o   21.523   0.5012   4.6627   0.2150   4.8191   0.3194   4.5331   0.2907   21.846   0.7311   21.200   0.6857 0.6456299 1.002320 
1 1 1    0   23   59 o   11.210   0.8020   1.2964   0.1789   1.1584   0.2540   1.4324   0.2521   10.598   1.1982   11.822   1.0664 -1.224417 1.603974 
1 1 1    0   23   60 o   6.4052   1.2564   0.4718   0.1739   0.3025   0.2608   0.6072   0.2332   5.4222   1.9187   7.3883   1.6224 -1.966085 2.512728 
1 1 1    0   23   61 o   4.1970   1.2080   0.1070   0.1605   0.0519   0.2372   0.1536   0.2181   4.0132   1.7015   4.3807   1.7150 -0.3675013 2.415908 
1 1 1    0   23   62 o   9.9607   0.7937   1.0727   0.1489   0.9602   0.2487   1.1355   0.1858   9.4452   1.3166   10.476   0.8869 -1.031112 1.587464 
1 1 1    0   23   63 o   10.408   0.6739   1.1574   0.1369   0.9981   0.2076   1.2802   0.1822   9.6992   1.0700   11.118   0.8196 -1.418346 1.347830 
1 1 1    0   23   64 o   10.223   0.5964   1.0899   0.1201   1.1024   0.1867   1.0810   0.1570   10.236   0.9120   10.210   0.7687 0.2596855E-01 1.192757 
1 1 1    0   23   65 o   12.965   0.4059   1.7816   0.0957   1.5734   0.1704   1.8775   0.1156   12.321   0.6917   13.609   0.4249 -1.288038 0.8117751 
1 1 1    0   23   66 o   3.2573   0.8567   0.0740   0.0906  -0.1140   0.1424   0.2019   0.1175   2.4010   1.1311   4.1135   1.2869 -1.712452 1.713323 
1 1 1    0   23   67 o   3.0039   0.9116   0.0492   0.0980   0.0313   0.1494   0.0627   0.1298   2.9876   1.3094   3.0203   1.2685 -0.3275442E-01 1.823129 
1 1 1    0   23   68 o   3.6219   0.9734   0.1430   0.1006   0.0778   0.1418   0.2089   0.1427   3.1802   1.3304   4.0635   1.4212 -0.8832188 1.946766 
1 1 1    0   23   69 o   3.7122   0.8632   0.1407   0.0778   0.2693   0.1256   0.0606   0.0991   4.6299   1.3021   2.7945   1.1337 1.835430 1.726437 
1 1 1    0   23   70 o   9.9601   0.2776   1.0462   0.0433   0.9535   0.0967   1.0695   0.0485   9.6143   0.5028   10.306   0.2352 -0.6917057 0.5551085 
1 1 1    0   23   71 o   2.9840   0.8525   0.0511   0.0825  -0.0252   0.1102   0.1486   0.1245   2.3846   1.0791   3.5834   1.3200 -1.198836 1.704936 
1 1 1    0   23   72 o   2.5959   0.7696   0.0354   0.0674   0.0538   0.0987   0.0193   0.0922   2.7430   1.1250   2.4489   1.0504 0.2941136 1.539125 
1 1 1    0   23   73 o   2.6109   0.7075   0.0143   0.0612   0.1394   0.0907  -0.0905   0.0830   3.4537   1.1354   1.7682   0.8444 1.685442 1.415009 
1 1 1    0   23   74 o   3.2511   0.7344   0.1209   0.0548   0.0954   0.0788   0.1449   0.0763   2.9760   1.0544   3.5261   1.0226 -0.5501091 1.468837 
1 1 1    0   24    0 o  344.518   2.8034  1187.99   27.309  1187.99   27.309  1187.99   27.309  344.518   3.9646  344.518   3.9646 0.000000 0.000000 
1 1 1    0   24    1 o  366.888   2.3829  1347.05   17.485  1345.27   24.649  1348.85   24.807  366.645   3.3614  367.132   3.3784 -0.4863892 4.765786 
1 1 1    0   24    2 o  333.520   2.2117  1112.80   14.750  1125.27   21.118  1100.93   20.610  335.343   3.1487  331.698   3.1067 3.644775 4.423369 
1 1 1    0   24    3 o  234.514   1.7942  549.971   8.4076  545.045   11.618  555.387   12.182  233.414   2.4887  235.614   2.5853 -2.200256 3.588490 
1 1 1    0   24    4 o  245.434   1.7481  602.726   8.5649  600.998   12.492  604.259   11.766  245.098   2.5484  245.769   2.3936 -0.6703644 3.496277 
1 1 1    0   24    5 o  193.682   1.4618  375.243   5.6623  376.852   8.0020  373.630   8.0135  194.098   2.0613  193.266   2.0732 0.8318634 2.923555 
1 1 1    0   24    6 o  161.510   1.3558  260.700   4.3742  256.563   6.0209  265.324   6.3654  160.155   1.8797  162.865   1.9542 -2.709930 2.711504 
1 1 1    0   24    7 o  358.940   2.1639  1289.24   15.533  1295.44   22.109  1283.20   21.827  359.790   3.0725  358.089   3.0478 1.701660 4.327717 
1 1 1    0   24    8 o  392.821   2.2554  1542.54   17.576  1530.21   23.371  1558.59   26.667  391.036   2.9884  394.605   3.3789 -3.569824 4.510833 
1 1 1    0   24    9 o  165.952   1.3681  276.009   4.5233  269.068   6.6494  281.987   6.1712  164.004   2.0272  167.900   1.8378 -3.896271 2.736216 
1 1 1    0   24   10 o  201.088   1.3428  404.496   5.4002  404.069   7.6403  404.923   7.6338  200.981   1.9007  201.194   1.8971 -0.2125397 2.685504 
1 1 1    0   24   11 o   60.263   1.8993   36.393   2.2858   34.646   3.2633   38.076   3.2028   58.839   2.7731   61.686   2.5960 -2.847031 3.798607 
1 1 1    0   24   12 f  102.517   1.3074  105.139   2.6795  105.368   3.7386  104.897   3.8425  102.632   1.8213  102.402   1.8762 0.2305222 2.614829 
1 1 1    0   24   13 o  169.504   1.2384  287.409   4.1983  288.311   5.9279  286.501   5.9467  169.771   1.7458  169.237   1.7569 0.5339813 2.476841 
1 1 1    0   24   14 o  240.587   1.6422  579.487   7.8898  572.659   11.442  585.677   10.894  239.231   2.3914  241.943   2.2514 -2.712173 3.284425 
1 1 1    0   24   15 o  100.705   1.2059  101.382   2.4276  105.901   3.4785   97.091   3.3894  102.892   1.6904   98.518   1.7202 4.373306 2.411724 
1 1 1    0   24   16 o  217.336   1.3332  472.553   5.7950  470.279   8.1942  474.829   8.1966  216.812   1.8897  217.859   1.8812 -1.046875 2.666419 
1 1 1    0   24   17 o  156.858   1.1435  246.080   3.5864  248.162   5.1392  244.104   5.0072  157.504   1.6315  156.212   1.6027 1.292252 2.286994 
1 1 1    0   24   18 o  276.663   1.5514  765.653   8.5811  776.970   12.331  755.028   11.949  278.643   2.2127  274.684   2.1750 3.959503 3.102725 
1 1 1    0   24   19 o  106.059   1.0859  112.546   2.3028  111.469   3.2847  113.587   3.2294  105.559   1.5559  106.558   1.5153 -0.9989700 2.171859 
1 1 1    0   24   20 f   15.527   3.5185   1.9102   1.4287  -0.2921   2.0288   4.0770   2.0123   11.282   4.8842   19.772   5.0660 -8.490933 7.036996 
1 1 1    0   24   21 o   69.798   1.1916   48.770   1.6623   47.769   2.3788   49.725   2.3240   69.097   1.7213   70.499   1.6483 -1.402061 2.383212 
1 1 1    0   24   22 o  117.846   1.0029  138.910   2.3629  139.785   3.3903  138.083   3.2951  118.207   1.4341  117.486   1.4023 0.7206345 2.005773 
1 1 1    0   24   23 o  110.235   1.1134  121.573   2.4310  121.673   3.7054  121.498   3.2213  110.271   1.6801  110.200   1.4616 0.7080841E-01 2.226881 
1 1 1    0   24   24 o   28.603   2.1197   8.1750   1.2106   8.6495   1.7753   7.7625   1.6551   29.376   3.0216   27.830   2.9736 1.545956 4.239345 
1 1 1    0   24   25 o   67.962   1.1762   46.276   1.5683   45.952   2.4665   46.495   2.0319   67.757   1.8201   68.167   1.4904 -0.4093704 2.352461 
1 1 1    0   24   26 o   53.685   1.2925   28.898   1.3853   27.377   1.9792   30.358   1.9398   52.296   1.8923   55.073   1.7611 -2.777210 2.584976 
1 1 1    0   24   27 o   43.531   1.3284   18.984   1.1534   18.781   1.6901   19.160   1.5779   43.311   1.9511   43.750   1.8033 -0.4390717 2.656827 
1 1 1    0   24   28 f  111.780   0.8915  124.894   1.9914  127.808   2.8877  122.251   2.7498  113.021   1.2775  110.538   1.2438 2.482430 1.783000 
1 1 1    0   24   29 o   87.999   0.8943   77.519   1.5728   78.508   2.1918   76.468   2.2582   88.580   1.2372   87.419   1.2916 1.160873 1.788531 
1 1 1    0   24   30 o   83.467   0.9243   69.993   1.5341   66.753   2.2637   72.744   2.0861   81.670   1.3859   85.264   1.2233 -3.593422 1.848578 
1 1 1    0   24   31 o   63.021   0.8819   39.753   1.1106   39.517   1.6020   39.971   1.5410   62.840   1.2747   63.202   1.2191 -0.3622360 1.763769 
1 1 1    0   24   32 o   81.205   0.8073   65.836   1.3047   67.425   1.9534   64.556   1.7531   82.085   1.1899   80.324   1.0912 1.760864 1.614502 
1 1 1    0   24   33 o  105.501   0.7726  111.377   1.6300  111.213   2.3228  111.536   2.2879  105.424   1.1017  105.578   1.0835 -0.1544189 1.545206 
1 1 1    0   24   34 o   71.673   0.8110   51.253   1.1521   52.542   1.7609   50.289   1.5233   72.455   1.2152   70.891   1.0744 1.563187 1.622037 
1 1 1    0   24   35 o   66.909   0.7678   44.829   1.0264   42.422   1.4501   47.246   1.4531   65.106   1.1137   68.712   1.0574 -3.605156 1.535678 
1 1 1    0   24   36 o  148.156   0.8891  219.899   2.6305  222.934   3.6370  216.571   3.8091  149.233   1.2186  147.078   1.2949 2.154907 1.778134 
1 1 1    0   24   37 o   44.602   1.1349   19.764   1.0011   21.021   1.5543   18.873   1.3087   45.798   1.6970   43.405   1.5075 2.392193 2.269853 
1 1 1    0   24   38 o   13.681   2.6360   1.9495   0.7461   2.2665   1.0636   1.6425   1.0468   14.682   3.6363   12.680   3.8171 2.002051 5.271901 
1 1 1    0   24   39 o   84.062   0.7436   70.712   1.2484   71.255   1.8176   70.227   1.7177   84.365   1.0772   83.759   1.0254 0.6066055 1.487215 
1 1 1    0   24   40 o   39.476   1.0414   15.807   0.8045   16.642   1.0519   14.630   1.2489   40.758   1.2904   38.194   1.6349 2.564404 2.082827 
1 1 1    0   24   41 o   75.839   0.7260   57.527   1.0957   56.978   1.4747   58.203   1.6371   75.441   0.9774   76.238   1.0737 -0.7975388 1.451963 
1 1 1    0   24   42 o   51.359   0.7916   26.350   0.8098   27.194   1.2088   25.662   1.0906   52.100   1.1601   50.618   1.0773 1.482296 1.583180 
1 1 1    0   24   43 f   47.885   0.7022   22.964   0.6724   23.039   0.9596   22.892   0.9425   47.960   1.0004   47.809   0.9857 0.1518440 1.404387 
1 1 1    0   24   44 o   31.055   0.9136   9.6778   0.5670   9.5116   0.8135   9.8349   0.7908   30.793   1.3209   31.316   1.2626 -0.5231438 1.827298 
1 1 1    0   24   45 o   30.353   0.8728   9.2539   0.5291   8.7629   0.7524   9.7341   0.7442   29.552   1.2730   31.153   1.1944 -1.600901 1.745583 
1 1 1    0   24   46 o   37.994   0.7664   14.495   0.5816   14.887   0.8094   14.077   0.8362   38.529   1.0504   37.459   1.1162 1.069775 1.532713 
1 1 1    0   24   47 o   65.563   0.5179   43.027   0.6789   41.967   0.9459   44.154   0.9748   64.731   0.7307   66.396   0.7341 -1.664711 1.035759 
1 1 1    0   24   48 o   30.773   0.6033   9.4342   0.3673   9.1128   0.4819   9.8802   0.5676   30.155   0.7990   31.390   0.9040 -1.234722 1.206507 
1 1 1    0   24   49 f   28.899   0.5706   8.3495   0.3231   8.2524   0.4158   8.4975   0.5132   28.695   0.7244   29.102   0.8818 -0.4073753 1.141200 
1 1 1    0   24   50 o   13.059   1.0287   1.7566   0.2578   1.8534   0.3272   1.5982   0.4185   13.564   1.2060   12.554   1.6669 1.010226 2.057434 
1 1 1    0   24   51 o   16.696   0.8684   2.9900   0.2014   3.0659   0.2188   2.5692   0.5153   17.489   0.6254   15.902   1.6202 1.586663 1.736758 
1 1 1    0   24   52 o   67.729   0.5607   46.260   0.7450   47.011   0.9684   45.171   1.1663   68.437   0.7075   67.021   0.8701 1.416893 1.121453 
1 1 1    0   24   53 o   37.864   0.4954   14.396   0.3751   14.636   0.5342   14.162   0.5269   38.176   0.6997   37.553   0.7016 0.6231766 0.9908368 
1 1 1    0   24   54 o   12.008   1.2518   1.5330   0.2876   1.2865   0.4226   1.7455   0.3924   10.959   2.0026   13.057   1.5026 -2.098193 2.503668 
1 1 1    0   24   55 o   13.667   0.9433   1.9105   0.2572   1.9269   0.3777   1.8962   0.3512   13.711   1.3774   13.622   1.2891 0.8896160E-01 1.886509 
1 1 1    0   24   56 o   4.4481   1.3696  -0.0624   0.2325   0.0984   0.3426  -0.1997   0.3165   5.0072   2.0795   3.8890   1.7831 1.118244 2.739261 
1 1 1    0   24   57 o   5.0877   1.4139   0.1859   0.2098   0.2053   0.3095   0.1694   0.2853   5.2298   2.0439   4.9455   1.9543 0.2843218 2.827881 
1 1 1    0   24   58 o   4.9304   1.3163   0.1612   0.1924  -0.0481   0.2735   0.3665   0.2709   3.9750   1.7553   5.8858   1.9621 -1.910830 2.632608 
1 1 1    0   24   59 o   12.650   0.6631   1.6420   0.1675   1.6288   0.2436   1.6539   0.2306   12.591   0.9675   12.708   0.9071 -0.1170979 1.326212 
1 1 1    0   24   60 o   13.804   0.5510   1.9477   0.1519   1.9172   0.2196   1.9757   0.2103   13.692   0.8020   13.916   0.7557 -0.2245226 1.101999 
1 1 1    0   24   61 o   3.1241   1.0004  -0.0753   0.1350  -0.0528   0.1958  -0.0957   0.1865   3.2414   1.4540   3.0068   1.3744 0.2346694 2.000788 
1 1 1    0   24   62 o   4.3683   1.2023   0.1627   0.1468   0.2452   0.2425   0.1150   0.1844   4.8461   1.8303   3.8904   1.5596 0.9556427 2.404659 
1 1 1    0   24   63 o   12.528   0.4806   1.6130   0.1180   1.6242   0.1866   1.6055   0.1523   12.529   0.7447   12.527   0.6078 0.2322197E-02 0.9612758 
1 1 1    0   24   64 o   6.5932   0.8895   0.4952   0.1126   0.5208   0.1685   0.4747   0.1513   6.7226   1.2997   6.4637   1.2148 0.2588892 1.779023 
1 1 1    0   24   65 o   7.1043   0.8551   0.5786   0.1142   0.5950   0.1877   0.5689   0.1438   7.0101   1.3880   7.1985   0.9990 -0.1883821 1.710114 
1 1 1    0   24   66 o   3.9410   0.9589   0.1915   0.1025   0.0488   0.1646   0.2820   0.1310   3.1642   1.3807   4.7178   1.3310 -1.553609 1.917751 
1 1 1    0   24   67 o   3.0399   0.9072   0.0609   0.0922   0.0744   0.1503   0.0527   0.1167   3.2084   1.3572   2.8713   1.2043 0.3371222 1.814490 
1 1 1    0   24   68 o   3.0410   0.8741   0.0786   0.0826   0.0539   0.1357   0.0931   0.1042   3.0086   1.2817   3.0733   1.1889 -0.6474757E-01 1.748201 
1 1 1    0   24   69 o   2.9741   0.8406   0.0773   0.0734   0.0799   0.1234   0.0759   0.0914   3.0871   1.2606   2.8612   1.1123 0.2258415 1.681145 
1 1 1    0   24   70 o   3.8353   0.7513   0.1672   0.0579   0.2032   0.0963   0.1468   0.0725   4.1123   1.1345   3.5582   0.9852 0.5540483 1.502573 
1 1 1    0   24   71 f   2.8728   0.7936   0.0689   0.0683   0.1150   0.0968   0.0231   0.0965   3.2301   1.1664   2.5155   1.0765 0.7146115 1.587245 
1 1 1    0   24   72 o   4.3427   0.6645   0.2133   0.0579   0.2916   0.0840   0.1426   0.0798   5.1921   0.8089   3.4932   1.0546 1.698924 1.329058 
1 1 1    0   24   73 o   3.3326   0.7249   0.1282   0.0536   0.1063   0.0766   0.1493   0.0751   3.0846   1.0434   3.5807   1.0065 -0.4961052 1.449782 
1 1 1    0   24   74 o   2.7654   0.7778   0.0655   0.0633   0.0840   0.0754   0.0216   0.1164   2.8453   1.0293   2.6856   1.1663 0.1597018 1.555543 
1 1 1    0   25    0 o   62.676   2.1557   39.579   3.8023   39.579   3.8023   39.579   3.8023   62.676   3.0486   62.676   3.0486 0.000000 0.000000 
1 1 1    0   25    1 o  127.221   1.7538  161.953   4.4170  161.922   6.7437  161.975   5.8454  127.206   2.6507  127.237   2.2970 -0.3152466E-01 3.507505 
1 1 1    0   25    2 o  179.525   1.3992  322.359   5.0229  319.462   7.0304  325.380   7.1789  178.702   1.9671  180.348   1.9903 -1.646973 2.798332 
1 1 1    0   25    3 o  231.766   1.5296  537.395   7.0903  539.076   10.047  535.726   10.008  232.127   2.1640  231.405   2.1624 0.7223511 3.059269 
1 1 1    0   25    4 o  137.126   1.3500  188.089   3.7024  189.865   5.2628  186.349   5.2096  137.767   1.9100  136.485   1.9085 1.281494 2.700100 
1 1 1    0   25    5 o   85.226   1.6124   72.656   2.7472   69.799   3.8552   75.603   3.9158   83.524   2.3078   86.928   2.2523 -3.404022 3.224763 
1 1 1    0   25    6 o  312.121   1.8439  974.717   11.509  966.490   16.120  983.271   16.437  310.779   2.5935  313.463   2.6218 -2.684082 3.687804 
1 1 1    0   25    7 o   88.856   1.5578   79.536   2.7103   81.822   3.5210   76.213   4.2459   90.438   1.9466   87.273   2.4325 3.164528 3.115529 
1 1 1    0   25    8 o  137.783   1.2525  189.887   3.4503  190.580   4.9447  189.229   4.8169  138.028   1.7912  137.538   1.7511 0.4890747 2.504930 
1 1 1    0   25    9 o  105.482   1.2871  111.458   2.6974  112.678   3.6228  109.941   4.0406  106.133   1.7067  104.832   1.9272 1.301414 2.574296 
1 1 1    0   25   10 o   71.905   1.4957   51.494   2.1460   47.572   2.9258   56.060   3.1573   68.955   2.1215   74.855   2.1090 -5.899864 2.991393 
1 1 1    0   25   11 o  166.063   1.2064  275.829   4.0057  274.427   5.5917  277.306   5.7409  165.630   1.6880  166.496   1.7240 -0.8653564 2.412821 
1 1 1    0   25   12 o  171.209   1.2319  293.493   4.2141  300.755   5.8788  285.817   6.0440  173.391   1.6952  169.027   1.7879 4.364120 2.463798 
1 1 1    0   25   13 o   57.067   1.5862   32.628   1.8082   33.707   2.5237   31.489   2.5919   58.039   2.1742   56.095   2.3103 1.944397 3.172462 
1 1 1    0   25   14 o  232.023   1.3787  538.615   6.3977  544.685   9.0818  532.636   9.0139  233.321   1.9462  230.725   1.9534 2.595490 2.757430 
1 1 1    0   25   15 o   41.863   1.9303   17.545   1.6157   17.552   2.2578   17.538   2.3130   41.871   2.6961   41.854   2.7632 0.1731110E-01 3.860554 
1 1 1    0   25   16 f  111.289   1.0928  123.580   2.4209  127.095   3.6241  120.748   3.2533  112.713   1.6077  109.866   1.4806 2.846909 2.185562 
1 1 1    0   25   17 o   59.739   1.3341   35.709   1.5940   35.586   2.2521   35.832   2.2564   59.636   1.8882   59.841   1.8853 -0.2055130 2.668285 
1 1 1    0   25   18 o   74.287   1.1309   55.157   1.6794   57.305   2.4185   53.156   2.3339   75.683   1.5978   72.891   1.6009 2.791573 2.261821 
1 1 1    0   25   19 o   98.030   1.0998   96.132   2.1561   97.083   3.0750   95.212   3.0240   98.507   1.5608   97.553   1.5499 0.9532471 2.199612 
1 1 1    0   25   20 o  182.956   1.1467  335.168   4.1851  338.499   5.7341  331.369   6.1223  183.934   1.5587  181.978   1.6822 1.955490 2.293313 
1 1 1    0   25   21 o   92.924   0.9674   86.388   1.7978   86.559   2.5486   86.219   2.5364   93.016   1.3700   92.833   1.3661 0.1828766 1.934710 
1 1 1    0   25   22 o   77.679   1.0142   60.337   1.5735   61.071   2.2905   59.682   2.1655   78.125   1.4659   77.234   1.4019 0.8915482 2.028333 
1 1 1    0   25   23 o  109.705   0.9181  120.393   2.0143  122.454   2.8662  118.381   2.8313  110.633   1.2954  108.777   1.3014 1.856102 1.836237 
1 1 1    0   25   24 o  128.826   0.9108  166.045   2.3466  166.076   3.3155  166.015   3.3217  128.838   1.2867  128.814   1.2893 0.2400208E-01 1.821528 
1 1 1    0   25   25 o   62.129   1.0459   38.698   1.2946   37.757   1.9034   39.507   1.7659   61.423   1.5495   62.835   1.4052 -1.411919 2.091746 
1 1 1    0   25   26 o   18.983   2.6389   3.8992   0.9798   1.8118   1.3969   5.9211   1.3748   13.666   4.4558   24.299   2.8288 -10.63290 5.277889 
1 1 1    0   25   27 o  144.130   0.9138  207.868   2.6340  207.520   3.7279  208.216   3.7223  144.009   1.2943  144.251   1.2902 -0.2417450 1.827548 
1 1 1    0   25   28 o  118.442   0.8449  140.369   2.0015  140.233   2.8309  140.504   2.8303  118.385   1.1956  118.499   1.1942 -0.1143036 1.689889 
1 1 1    0   25   29 o   79.384   0.8694   63.130   1.3721   62.399   2.0494   63.724   1.8473   78.964   1.2977   79.804   1.1574 -0.8398590 1.738824 
1 1 1    0   25   30 o   77.465   0.8090   60.004   1.2512   60.722   1.8290   59.372   1.7154   77.899   1.1740   77.030   1.1134 0.8684769 1.618012 
1 1 1    0   25   31 o  127.166   0.8300  161.817   2.1108  160.964   2.9633  162.695   3.0075  126.827   1.1683  127.506   1.1794 -0.6789017 1.660044 
1 1 1    0   25   32 o   99.997   0.8298   99.802   1.6321  101.552   2.5612   98.607   2.1177  100.726   1.2714   99.268   1.0667 1.457588 1.659573 
1 1 1    0   25   33 o   55.923   0.9617   31.298   1.0713   31.441   1.5896   31.178   1.4502   56.038   1.4183   55.808   1.2992 0.2298584 1.923471 
1 1 1    0   25   34 o  117.650   0.7694  138.513   1.8104  140.072   2.5755  136.991   2.5453  118.304   1.0885  116.996   1.0878 1.308067 1.538866 
1 1 1    0   25   35 o   19.440   1.8084   3.7679   0.6999   4.1183   1.0526   3.4901   0.9372   20.242   2.6000   18.638   2.5142 1.604670 3.616791 
1 1 1    0   25   36 o   52.677   0.8471   27.769   0.8921   28.203   1.2835   27.364   1.2408   53.074   1.2092   52.279   1.1867 0.7948875 1.694249 
1 1 1    0   25   37 o   54.128   0.8264   29.425   0.8862   28.665   1.3399   30.016   1.1815   53.500   1.2522   54.757   1.0788 -1.256863 1.652879 
1 1 1    0   25   38 o   75.416   0.6979   56.941   1.0524   56.565   1.5026   57.303   1.4743   75.170   0.9995   75.661   0.9743 -0.4907913 1.395768 
1 1 1    0   25   39 o   42.734   0.8339   18.143   0.7076   19.480   1.0806   17.140   0.9362   44.097   1.2252   41.370   1.1315 2.727528 1.667784 
1 1 1    0   25   40 o   20.206   1.8249   4.1017   0.7355   4.3332   1.0897   3.9079   0.9968   20.725   2.6289   19.688   2.5317 1.037010 3.649736 
1 1 1    0   25   41 o   42.284   0.9736   18.010   0.8121   17.427   1.2455   18.442   1.0711   41.675   1.4943   42.893   1.2486 -1.218254 1.947262 
1 1 1    0   25   42 o   69.785   0.6811   48.736   0.9437   48.452   1.2591   49.101   1.4254   69.559   0.9051   70.011   1.0180 -0.4515381 1.362169 
1 1 1    0   25   43 o   65.228   0.6660   42.588   0.8684   41.758   1.2042   43.487   1.2535   64.567   0.9326   65.888   0.9512 -1.321198 1.332087 
1 1 1    0   25   44 o   66.239   0.5773   43.944   0.7647   45.206   1.0851   42.699   1.0777   67.185   0.8076   65.293   0.8253 1.891624 1.154647 
1 1 1    0   25   45 o   51.234   0.6075   26.348   0.6190   26.763   0.8364   25.847   0.9206   51.686   0.8091   50.783   0.9064 0.9037018 1.215005 
1 1 1    0   25   46 o   19.992   1.0266   4.0036   0.4095   3.7325   0.5567   4.3233   0.6045   19.258   1.4453   20.726   1.4582 -1.467182 2.053141 
1 1 1    0   25   47 o   12.325   1.4918   1.5506   0.3582   1.3483   0.4820   1.8001   0.5352   11.329   2.2059   13.321   2.0090 -1.992132 2.983599 
1 1 1    0   25   48 o   23.133   0.7323   5.3682   0.3361   5.3044   0.4467   5.4515   0.5103   22.982   0.9719   23.285   1.0957 -0.3029938 1.464636 
1 1 1    0   25   49 o   21.022   0.7021   4.3965   0.2930   4.0924   0.3867   4.8062   0.4489   20.181   0.9582   21.862   1.0266 -1.681393 1.404285 
1 1 1    0   25   50 o   37.098   0.4122   13.710   0.3005   13.364   0.3880   14.229   0.4751   36.523   0.5312   37.673   0.6305 -1.149826 0.8244803 
1 1 1    0   25   51 o   15.535   0.7469   2.4086   0.2199   2.3560   0.2695   2.5135   0.3805   15.303   0.8805   15.766   1.2068 -0.4622402 1.493811 
1 1 1    0   25   52 o   21.096   0.3951   4.2682   0.1467   4.0688   0.1690   4.8761   0.2952   20.155   0.4193   22.038   0.6697 -1.882153 0.7901334 
1 1 1    0   25   53 o   14.217   0.9489   2.0647   0.2692   2.1212   0.3717   2.0024   0.3903   14.432   1.2879   14.001   1.3938 0.4315195 1.897711 
1 1 1    0   25   54 o   9.8293   1.3699   1.0460   0.2579   1.0451   0.3901   1.0467   0.3438   9.7817   2.0588   9.8768   1.8079 -0.9506130E-01 2.739882 
1 1 1    0   25   55 o   22.873   0.6145   5.2754   0.2716   5.3655   0.4472   5.2227   0.3420   22.994   0.9723   22.753   0.7515 0.2409363 1.228923 
1 1 1    0   25   56 o   10.340   1.0631   1.1241   0.2173   1.0366   0.3247   1.1951   0.2924   9.9342   1.6342   10.746   1.3603 -0.8116722 2.126257 
1 1 1    0   25   57 o   8.2722   1.2206   0.7662   0.1999   0.4803   0.2862   1.0382   0.2793   6.5753   1.9993   9.9690   1.4006 -3.393729 2.441102 
1 1 1    0   25   58 o   7.6705   1.1847   0.6614   0.1836   0.9208   0.2600   0.4036   0.2593   9.3295   1.3934   6.0115   1.9164 3.317918 2.369389 
1 1 1    0   25   59 o   15.981   0.5189   2.6057   0.1656   2.4906   0.2358   2.7179   0.2328   15.623   0.7545   16.338   0.7124 -0.7147903 1.037706 
1 1 1    0   25   60 o   6.8658   1.1539   0.5485   0.1570   0.4598   0.2255   0.6320   0.2188   6.2593   1.7395   7.4724   1.5168 -1.213085 2.307886 
1 1 1    0   25   61 o   3.3426   1.0499  -0.0231   0.1404  -0.0584   0.2100   0.0055   0.1887   3.3020   1.4923   3.3832   1.4772 -0.8117604E-01 2.099774 
1 1 1    0   25   62 o   11.077   0.6142   1.3493   0.1251   1.0938   0.2117   1.4864   0.1551   10.118   1.0460   12.036   0.6441 -1.918635 1.228368 
1 1 1    0   25   63 o   6.8062   0.8992   0.5328   0.1137   0.5021   0.1903   0.5498   0.1418   6.4574   1.5007   7.1549   0.9910 -0.6975040 1.798380 
1 1 1    0   25   64 o   3.9551   1.0374   0.1642   0.1103   0.2535   0.1701   0.0993   0.1449   4.5054   1.5537   3.4048   1.3751 1.100638 2.074823 
1 1 1    0   25   65 o   5.8418   0.8256   0.4040   0.0945   0.2824   0.1293   0.5431   0.1383   4.7304   1.3184   6.9532   0.9943 -2.222846 1.651290 
1 1 1    0   25   66 o   5.2659   0.7807   0.3231   0.0795   0.3932   0.1193   0.2671   0.1067   5.8134   1.0659   4.7184   1.1410 1.094999 1.561447 
1 1 1    0   25   67 o   2.6761   0.8155   0.0260   0.0785   0.0359   0.1205   0.0186   0.1034   2.7990   1.2005   2.5532   1.1040 0.2457905 1.630938 
1 1 1    0   25   68 o   2.4213   0.7672  -0.0162   0.0743   0.0115   0.1208  -0.0331   0.0943   2.6708   1.1740   2.1719   0.9880 0.4989088 1.534407 
1 1 1    0   25   69 o   2.4637   0.7597   0.0073   0.0713   0.0351   0.0959  -0.0270   0.1066   2.5886   1.0889   2.3388   1.0598 0.2498229 1.519499 
1 1 1    0   25   70 o   6.0794   0.5820   0.4472   0.0554   0.3197   0.1077   0.4932   0.0646   5.2296   1.0666   6.9291   0.4664 -1.699513 1.164063 
1 1 1    0   25   71 o   3.2481   0.7915   0.1186   0.0657   0.1605   0.0864   0.0610   0.1012   3.6834   1.0938   2.8129   1.1442 0.8705063 1.582907 
1 1 1    0   25   72 o   2.1197   0.6700  -0.0162   0.0580  -0.0088   0.0859  -0.0224   0.0787   2.2051   0.9775   2.0343   0.9167 0.1708140 1.340071 
1 1 1    0   25   73 o   4.0644   0.5560   0.1836   0.0439   0.1529   0.0644   0.2102   0.0599   3.6673   0.8867   4.4614   0.6712 -0.7941132 1.112099 
1 1 1    0   26    0 o   12.500   4.9334   2.1565   2.5659   2.1565   2.5659   2.1565   2.5659   12.500   6.9769   12.500   6.9769 0.000000 0.000000 
1 1 1    0   26    1 o  176.151   1.2257  310.629   4.3124  315.332   5.9754  305.517   6.2300  177.545   1.6828  174.756   1.7825 2.788803 2.451321 
1 1 1    0   26    2 o  262.426   1.4617  688.862   7.6702  681.064   10.716  697.055   10.983  260.904   2.0537  263.947   2.0806 -3.043243 2.923440 
1 1 1    0   26    3 o  185.372   1.2984  343.830   4.8097  342.333   6.9379  345.215   6.6736  184.982   1.8753  185.762   1.7963 -0.7805634 2.596794 
1 1 1    0   26    4 o   51.826   1.9372   26.926   2.0044   27.736   2.7794   26.048   2.8932   52.642   2.6400   51.011   2.8359 1.630856 3.874484 
1 1 1    0   26    5 o  246.676   1.4583  608.711   7.1932  603.253   10.055  614.433   10.294  245.545   2.0475  247.807   2.0771 -2.262741 2.916621 
1 1 1    0   26    6 o  172.741   1.2198  298.519   4.2136  298.774   5.9035  298.254   6.0158  172.817   1.7080  172.665   1.7421 0.1517487 2.439697 
1 1 1    0   26    7 o  169.515   1.2073  287.440   4.0922  286.096   5.7223  288.846   5.8545  169.110   1.6919  169.919   1.7227 -0.8095245 2.414586 
1 1 1    0   26    8 o   79.811   1.3289   63.729   2.1209   63.675   2.9726   63.786   3.0269   79.776   1.8631   79.845   1.8955 -0.6871796E-01 2.657804 
1 1 1    0   26    9 o   88.170   1.2431   77.757   2.1904   82.023   3.1254   73.640   3.0706   90.546   1.7259   85.793   1.7896 4.753105 2.486199 
1 1 1    0   26   10 o  306.424   1.7781  939.464   10.893  926.111   15.152  953.745   15.670  304.174   2.4907  308.673   2.5382 -4.498962 3.556190 
1 1 1    0   26   11 o   85.467   1.2197   73.066   2.0823   72.774   2.8715   73.390   3.0241   85.288   1.6834   85.646   1.7655 -0.3584518 2.439423 
1 1 1    0   26   12 o   96.998   1.1560   94.045   2.2406   95.965   3.2522   92.309   3.0913   97.939   1.6603   96.057   1.6091 1.882225 2.312091 
1 1 1    0   26   13 o   81.931   1.3606   67.281   2.2246   65.144   3.2228   69.226   3.0745   80.684   1.9972   83.177   1.8482 -2.493782 2.721139 
1 1 1    0   26   14 o   59.273   1.4204   35.114   1.6824   36.193   2.4426   34.139   2.3205   60.138   2.0308   58.408   1.9865 1.730278 2.840837 
1 1 1    0   26   15 o  218.042   1.3007  475.478   5.6695  467.683   7.8740  483.871   8.1699  216.188   1.8211  219.895   1.8577 -3.706772 2.601406 
1 1 1    0   26   16 o   90.461   1.0823   81.915   1.9567   80.558   2.8069   83.197   2.7293   89.731   1.5640   91.190   1.4965 -1.459869 2.164644 
1 1 1    0   26   17 o  130.488   1.1209  170.398   2.9245  171.713   4.1014  169.037   4.1713  131.002   1.5654  129.975   1.6047 1.026733 2.241743 
1 1 1    0   26   18 o   41.673   1.6141   17.389   1.3448   18.032   1.9118   16.759   1.8919   42.436   2.2525   40.910   2.3123 1.526573 3.228109 
1 1 1    0   26   19 o   62.348   1.2261   38.907   1.5182   38.924   2.0304   38.886   2.2864   62.366   1.6278   62.331   1.8341 0.3574753E-01 2.452233 
1 1 1    0   26   20 o  126.284   1.0091  159.704   2.5438  161.932   3.5044  157.223   3.6984  127.218   1.3773  125.349   1.4752 1.868721 2.018234 
1 1 1    0   26   21 o   77.693   1.0826   60.476   1.6698   61.010   2.2359   59.804   2.5110   78.085   1.4317   77.302   1.6241 0.7825089 2.165101 
1 1 1    0   26   22 o  144.601   0.9954  209.172   2.8783  213.253   4.1091  205.241   4.0329  145.986   1.4074  143.217   1.4080 2.768768 1.990759 
1 1 1    0   26   23 o  155.089   0.9869  240.688   3.0593  240.658   4.4044  240.715   4.2526  155.078   1.4201  155.100   1.3709 -0.2215576E-01 1.973827 
1 1 1    0   26   24 o  102.582   0.8563  105.286   1.7567  105.516   2.4976  105.060   2.4713  102.693   1.2161  102.471   1.2058 0.2217484 1.712554 
1 1 1    0   26   25 o   61.791   1.0246   38.200   1.2567   38.320   1.8983   38.106   1.6768   61.874   1.5340   61.707   1.3587 0.1667213 2.049199 
1 1 1    0   26   26 o   58.103   0.9603   33.767   1.1155   34.407   1.6053   33.170   1.5512   58.634   1.3689   57.571   1.3472 1.062782 1.920662 
1 1 1    0   26   27 o   28.655   1.5967   8.1936   0.9094   9.5691   1.3315   6.9913   1.2449   30.901   2.1545   26.408   2.3571 4.493559 3.193362 
1 1 1    0   26   28 o   59.107   0.9493   35.013   1.1204   33.993   1.6169   35.955   1.5539   58.277   1.3873   59.938   1.2963 -1.661201 1.898659 
1 1 1    0   26   29 o   60.798   0.8559   36.994   1.0407   36.833   1.4767   37.154   1.4668   60.666   1.2170   60.930   1.2037 -0.2642670 1.711728 
1 1 1    0   26   30 o   63.384   0.8167   40.212   1.0350   39.154   1.4629   41.273   1.4646   62.548   1.1694   64.220   1.1403 -1.671398 1.633378 
1 1 1    0   26   31 o   89.647   0.8201   80.551   1.4568   79.544   2.2080   81.327   1.9387   89.144   1.2384   90.149   1.0753 -1.004730 1.640100 
1 1 1    0   26   32 o  112.489   0.7819  126.682   1.7585  124.814   2.5089  128.485   2.4655  111.672   1.1233  113.306   1.0880 -1.633583 1.563844 
1 1 1    0   26   33 o   79.456   0.7675   63.065   1.2140   64.436   1.8139   61.953   1.6340   80.234   1.1304   78.678   1.0384 1.555618 1.534937 
1 1 1    0   26   34 o  108.269   0.7972  117.305   1.7224  117.951   2.5233  116.741   2.3569  108.545   1.1624  107.993   1.0912 0.5511780 1.594303 
1 1 1    0   26   35 o   88.972   0.7301   79.218   1.2988   80.021   1.8631   78.460   1.8115   89.409   1.0419   88.535   1.0230 0.8746338 1.460168 
1 1 1    0   26   36 o   12.638   2.5675   1.6462   0.6741   1.6935   1.0628   1.6143   0.8720   12.843   3.8421   12.434   3.4069 0.4094858 5.135050 
1 1 1    0   26   37 o   46.848   0.8556   21.888   0.7978   22.918   1.1987   21.069   1.0690   47.831   1.2530   45.866   1.1653 1.964783 1.711158 
1 1 1    0   26   38 o   77.529   0.7144   59.952   1.0958   61.725   1.6886   58.662   1.4403   78.509   1.0754   76.549   0.9408 1.959854 1.428818 
1 1 1    0   26   39 o   80.894   0.6434   65.507   1.0408   66.162   1.4835   64.873   1.4607   81.292   0.9124   80.496   0.9073 0.7955704 1.286761 
1 1 1    0   26   40 f   15.961   1.6648   2.5812   0.5272   2.4774   0.7876   2.6655   0.7097   15.659   2.5150   16.263   2.1818 -0.6043472 3.329527 
1 1 1    0   26   41 f   40.317   0.8172   16.189   0.6500   15.686   0.8463   16.912   1.0150   39.566   1.0695   41.068   1.2358 -1.501919 1.634328 
1 1 1    0   26   42 o   44.506   0.7611   19.856   0.6774   20.256   0.9599   19.459   0.9560   44.953   1.0677   44.058   1.0850 0.8948402 1.522176 
1 1 1    0   26   43 o   32.389   0.8775   10.537   0.5680   10.322   0.8125   10.742   0.7945   32.063   1.2670   32.714   1.2143 -0.6505127 1.754907 
1 1 1    0   26   44 o   50.724   0.6383   25.798   0.6470   25.588   0.9322   25.993   0.8988   50.522   0.9225   50.926   0.8824 -0.4037933 1.276620 
1 1 1    0   26   45 o   16.487   1.2919   2.7634   0.4228   2.9116   0.5739   2.5875   0.6252   16.986   1.6892   15.988   1.9552 0.9979172 2.583853 
1 1 1    0   26   46 o   44.973   0.5266   20.281   0.4730   20.496   0.6541   20.046   0.6848   45.225   0.7231   44.720   0.7656 0.5052719 1.053149 
1 1 1    0   26   47 o   6.7425   1.8256   0.1837   0.3558  -0.1149   0.4512   0.6747   0.5786   5.1270   2.2604   8.3579   2.8675 -3.230875 3.651285 
1 1 1    0   26   48 o   18.036   0.8597   3.2670   0.3093   3.1001   0.4197   3.4654   0.4577   17.537   1.1967   18.536   1.2346 -0.9995804 1.719376 
1 1 1    0   26   49 o   40.950   0.4340   16.825   0.3552   17.290   0.4978   16.342   0.5070   41.530   0.5994   40.371   0.6280 1.159214 0.8680782 
1 1 1    0   26   50 o   18.893   0.6560   3.5921   0.2454   3.5792   0.3248   3.6093   0.3747   18.862   0.8611   18.923   0.9899 -0.6103134E-01 1.312015 
1 1 1    0   26   51 o   26.949   0.4308   7.1528   0.2226   6.8342   0.2752   7.7568   0.3789   26.108   0.5270   27.790   0.6817 -1.682018 0.8616272 
1 1 1    0   26   52 o   15.501   0.5870   2.3833   0.1762   2.2742   0.2206   2.5753   0.2927   15.033   0.7337   15.969   0.9164 -0.9360819 1.173949 
1 1 1    0   26   53 o   6.0760   1.1944   0.4112   0.1533   0.4921   0.1927   0.2721   0.2527   6.7893   1.4613   5.3628   1.8897 1.426521 2.388779 
1 1 1    0   26   54 o   13.089   0.9939   1.8177   0.2522   1.4010   0.3713   2.1746   0.3436   11.596   1.6010   14.582   1.1783 -2.986326 1.987863 
1 1 1    0   26   55 o   25.021   0.5753   6.3904   0.2792   6.1294   0.4485   6.5556   0.3569   24.559   0.9131   25.483   0.7002 -0.9234276 1.150656 
1 1 1    0   26   56 o   13.825   0.7845   1.9533   0.2149   2.0695   0.3308   1.8685   0.2826   14.157   1.1683   13.494   1.0471 0.6630869 1.568901 
1 1 1    0   26   57 o   8.3478   1.1990   0.7549   0.1971   1.1126   0.2986   0.4789   0.2623   10.218   1.4612   6.4774   1.9013 3.740745 2.397924 
1 1 1    0   26   58 o   20.041   0.4765   4.0997   0.1900   3.8853   0.2785   4.2864   0.2599   19.529   0.7130   20.553   0.6323 -1.023853 0.9529811 
1 1 1    0   26   59 o   4.1044   1.1899   0.1078   0.1550   0.1188   0.2352   0.0993   0.2060   4.2354   1.7369   3.9734   1.6268 0.2620296 2.379771 
1 1 1    0   26   60 o   15.801   0.4114   2.5416   0.1297   2.5581   0.1910   2.5276   0.1766   15.838   0.6030   15.765   0.5600 0.7360554E-01 0.8228946 
1 1 1    0   26   61 o   9.2314   0.6272   0.8937   0.1156   0.9114   0.1692   0.8782   0.1583   9.3060   0.9089   9.1568   0.8645 0.1491747 1.254376 
1 1 1    0   26   62 o   4.9841   1.0809   0.3023   0.1163   0.2850   0.1938   0.3121   0.1454   4.8418   1.6595   5.1265   1.3854 -0.2846966 2.161817 
1 1 1    0   26   63 o   9.4535   0.4507   0.9294   0.0852   0.8968   0.1196   0.9630   0.1214   9.2814   0.6442   9.6255   0.6306 -0.3440971 0.9014857 
1 1 1    0   26   64 o   3.5655   0.9051   0.1461   0.0877   0.0599   0.1368   0.2063   0.1142   3.0490   1.2924   4.0821   1.2675 -1.033069 1.810207 
1 1 1    0   26   65 o   2.4854   0.8004  -0.0428   0.0873   0.0134   0.1333  -0.0850   0.1156   2.7828   1.2275   2.1880   1.0275 0.5947745 1.600791 
1 1 1    0   26   66 o   2.9348   0.8342   0.0735   0.0748   0.0559   0.1169   0.0857   0.0973   2.8927   1.2089   2.9769   1.1497 -0.8423162E-01 1.668300 
1 1 1    0   26   67 o   2.9970   0.8232   0.0805   0.0714   0.1224   0.1064   0.0462   0.0962   3.3247   1.2206   2.6693   1.1047 0.6553979 1.646328 
1 1 1    0   26   68 o   3.2663   0.8324   0.1175   0.0691   0.1100   0.0913   0.1276   0.1059   3.1650   1.1334   3.3676   1.2195 -0.2025704 1.664859 
1 1 1    0   26   69 o   4.6994   0.7371   0.2610   0.0674   0.2274   0.0997   0.2893   0.0915   4.3510   1.1344   5.0478   0.9416 -0.6967859 1.474287 
1 1 1    0   26   70 o   2.4949   0.7298   0.0360   0.0596   0.0523   0.0857   0.0206   0.0831   2.6268   1.0587   2.3630   1.0047 0.2638080 1.459568 
1 1 1    0   26   71 o   4.2809   0.6309   0.2077   0.0523   0.2295   0.0737   0.1857   0.0742   4.5364   0.8440   4.0254   0.9380 0.5110903 1.261842 
1 1 1    0   26   72 o   1.8247   0.5937  -0.0469   0.0511  -0.0878   0.0746  -0.0108   0.0701   1.6583   0.7940   1.9912   0.8828 -0.3329762 1.187320 
1 1 1    0   27    0 o  140.406   1.3757  197.313   5.4610  197.313   5.4610  197.313   5.4610  140.406   1.9456  140.406   1.9456 0.000000 0.000000 
1 1 1    0   27    1 o   87.377   1.1613   76.319   2.0285   73.742   2.8232   79.069   2.9166   85.854   1.6442   88.901   1.6404 -3.046951 2.322532 
1 1 1    0   27    2 o  180.312   1.2114  325.500   4.3508  322.829   6.4364  327.748   5.9040  179.627   1.7916  180.998   1.6310 -1.371414 2.422795 
1 1 1    0   27    3 o  115.141   1.0540  132.631   2.4271  133.566   3.4226  131.685   3.4425  115.549   1.4810  114.732   1.5002 0.8167725 2.108094 
1 1 1    0   27    4 o   74.509   1.2189   55.529   1.8158   55.005   2.5303   56.086   2.6073   74.147   1.7063   74.871   1.7412 -0.7240829 2.437848 
1 1 1    0   27    5 o   86.449   1.1366   74.809   1.9640   76.450   2.7522   73.105   2.8035   87.417   1.5742   85.482   1.6398 1.935303 2.273121 
1 1 1    0   27    6 o   77.452   1.3173   59.663   2.0146   57.859   2.6283   62.231   3.1366   76.045   1.7281   78.859   1.9887 -2.814323 2.634680 
1 1 1    0   27    7 o  186.262   1.2679  346.080   4.6863  355.362   7.1269  339.010   6.2201  188.449   1.8909  184.075   1.6896 4.374634 2.535784 
1 1 1    0   27    8 o  142.063   1.1081  201.678   3.1429  198.149   4.3035  205.710   4.6007  140.735   1.5290  143.391   1.6042 -2.656509 2.216151 
1 1 1    0   27    9 o  185.534   1.1986  344.349   4.4466  341.231   6.2115  347.628   6.3684  184.673   1.6818  186.395   1.7083 -1.721298 2.397213 
1 1 1    0   27   10 o   82.111   1.1818   67.446   1.9403   65.377   2.7231   69.579   2.7653   80.832   1.6844   83.391   1.6580 -2.558289 2.363549 
1 1 1    0   27   11 o  134.426   1.0569  180.762   2.8403  179.725   3.9580  181.863   4.0783  134.030   1.4766  134.823   1.5125 -0.7935333 2.113712 
1 1 1    0   27   12 o   93.629   1.0804   87.679   2.0227   86.192   2.8245   89.244   2.8979   92.815   1.5216   94.443   1.5342 -1.628120 2.160797 
1 1 1    0   27   13 o   88.929   1.0743   79.128   1.9106   79.670   2.7061   78.588   2.6980   89.233   1.5163   88.625   1.5221 0.6083298 2.148507 
1 1 1    0   27   14 o  137.446   1.0420  188.951   2.8634  186.353   3.9903  191.708   4.1113  136.473   1.4619  138.419   1.4851 -1.945938 2.083914 
1 1 1    0   27   15 o   35.516   1.8499   12.540   1.3089   11.450   1.7617   13.884   1.9557   33.806   2.6056   37.227   2.6267 -3.420639 3.699853 
1 1 1    0   27   16 o  161.981   1.0768  262.737   3.4782  260.061   5.1056  265.055   4.7512  161.206   1.5836  162.756   1.4596 -1.549179 2.153646 
1 1 1    0   27   17 o  131.215   0.9849  172.153   2.5838  167.499   3.5968  177.115   3.7141  129.384   1.3900  133.046   1.3958 -3.661713 1.969852 
1 1 1    0   27   18 o  139.799   1.0338  195.483   2.8832  194.403   3.9349  196.734   4.2368  139.386   1.4115  140.212   1.5109 -0.8267670 2.067631 
1 1 1    0   27   19 o  146.215   1.0856  213.963   3.1744  213.156   4.5127  214.753   4.4662  145.942   1.5461  146.489   1.5244 -0.5473022 2.171206 
1 1 1    0   27   20 o  176.087   1.1372  310.077   3.9889  307.429   5.3938  313.273   5.9261  175.265   1.5388  176.910   1.6749 -1.644669 2.274422 
1 1 1    0   27   21 o  132.605   0.9516  175.956   2.5236  176.380   3.5817  175.537   3.5563  132.763   1.3489  132.446   1.3425 0.3172913 1.903147 
1 1 1    0   27   22 o   58.485   1.0791   34.226   1.2618   34.639   1.8120   33.837   1.7582   58.827   1.5401   58.143   1.5119 0.6835327 2.158217 
1 1 1    0   27   23 o   76.843   0.9138   59.088   1.4044   59.566   1.9918   58.616   1.9805   77.151   1.2908   76.534   1.2939 0.6173553 1.827677 
1 1 1    0   27   24 o   32.797   1.5231   10.782   0.9975   11.573   1.4203   10.012   1.4011   33.986   2.0896   31.607   2.2165 2.379765 3.046153 
1 1 1    0   27   25 o  119.743   0.9138  142.865   2.1766  149.280   3.2816  137.826   2.9083  122.128   1.3435  117.357   1.2391 4.771370 1.827683 
1 1 1    0   27   26 o   70.298   0.9038   49.460   1.2707   49.145   1.7992   49.774   1.7949   70.074   1.2838   70.522   1.2726 -0.4476776 1.807645 
1 1 1    0   27   27 o   67.544   0.9665   45.675   1.3054   45.912   1.8302   45.429   1.8625   67.724   1.3512   67.365   1.3824 0.3591156 1.933082 
1 1 1    0   27   28 o   14.714   2.7486   2.2589   0.8260   2.5990   1.1744   1.9260   1.1620   15.741   3.7738   13.688   3.9972 2.052305 5.497195 
1 1 1    0   27   29 o   71.665   0.8810   51.517   1.2598   53.545   1.7465   49.316   1.8189   73.141   1.1939   70.188   1.2957 2.953423 1.761919 
1 1 1    0   27   30 o   30.998   1.3068   9.6374   0.8087   9.5231   1.1756   9.7400   1.1144   30.821   1.9071   31.174   1.7873 -0.3538303 2.613700 
1 1 1    0   27   31 o   57.887   0.8505   33.620   0.9820   32.310   1.4248   34.805   1.3553   56.808   1.2540   58.966   1.1492 -2.158066 1.700980 
1 1 1    0   27   32 f   63.969   0.7961   40.958   1.0159   41.052   1.4918   40.876   1.3874   64.036   1.1648   63.903   1.0855 0.1331902 1.592228 
1 1 1    0   27   33 f   37.068   1.0545   13.839   0.7758   13.110   1.1529   14.443   1.0488   36.166   1.5939   37.970   1.3811 -1.803993 2.108996 
1 1 1    0   27   34 o   94.802   0.7476   90.000   1.4169   89.092   2.0258   90.869   1.9824   94.332   1.0738   95.272   1.0404 -0.9397964 1.495102 
1 1 1    0   27   35 o   57.311   0.7321   32.890   0.8390   32.531   1.1943   33.240   1.1789   57.001   1.0476   57.620   1.0230 -0.6191444 1.464252 
1 1 1    0   27   36 o   28.643   1.0983   8.2592   0.6262   7.8409   0.9171   8.6245   0.8570   27.956   1.6403   29.329   1.4610 -1.373531 2.196618 
1 1 1    0   27   37 o   78.920   0.6668   62.360   1.0524   62.599   1.4921   62.123   1.4846   79.071   0.9435   78.769   0.9423 0.3016434 1.333503 
1 1 1    0   27   38 o   15.394   1.9367   2.3068   0.5699   3.2499   0.9303   1.7404   0.7210   17.931   2.5942   12.857   2.8763 5.073955 3.873349 
1 1 1    0   27   39 o   94.191   0.6344   88.831   1.1950   89.813   1.7035   87.879   1.6768   94.703   0.8994   93.678   0.8950 1.024857 1.268799 
1 1 1    0   27   40 o   25.618   1.0014   6.5998   0.5088   6.5029   0.7679   6.6757   0.6793   25.444   1.5090   25.793   1.3168 -0.3495579 2.002787 
1 1 1    0   27   41 o   77.568   0.5886   60.207   0.9119   59.206   1.2528   61.336   1.3301   76.885   0.8147   78.250   0.8499 -1.365189 1.177297 
1 1 1    0   27   42 o   11.290   2.0732   1.3404   0.4717   1.1959   0.6356   1.5176   0.7037   10.638   2.9059   11.942   2.9578 -1.303969 4.146432 
1 1 1    0   27   43 o   40.328   0.6894   16.310   0.5534   16.322   0.8245   16.301   0.7464   40.335   1.0221   40.321   0.9256 0.1417923E-01 1.378898 
1 1 1    0   27   44 o   37.492   0.7483   14.103   0.5608   14.358   0.8102   13.868   0.7770   37.815   1.0712   37.168   1.0452 0.6466064 1.496646 
1 1 1    0   27   45 o   7.9246   2.0248   0.5426   0.4184   0.3554   0.6002   0.7195   0.5835   7.2918   2.8471   8.5573   2.8797 -1.265458 4.049551 
1 1 1    0   27   46 o   42.927   0.5732   18.474   0.4878   18.375   0.6476   18.605   0.7416   42.802   0.7565   43.051   0.8613 -0.2490005 1.146392 
1 1 1    0   27   47 o   10.838   1.6303   1.2603   0.3432   1.0683   0.4849   1.4530   0.4857   9.9605   2.4482   11.715   2.1536 -1.754735 3.260638 
1 1 1    0   27   48 o   14.329   1.0078   2.0738   0.2879   1.9578   0.3890   2.2143   0.4282   13.892   1.4000   14.766   1.4500 -0.8742495 2.015605 
1 1 1    0   27   49 o   7.8354   1.5812   0.6174   0.2690   0.3749   0.3558   0.9413   0.4111   6.3448   2.2414   9.3260   2.2308 -2.981277 3.162339 
1 1 1    0   27   50 o   13.528   0.9572   1.8006   0.2495   1.6434   0.3082   2.0995   0.4249   12.725   1.2111   14.330   1.4825 -1.605489 1.914327 
1 1 1    0   27   51 o   12.624   0.8414   1.6373   0.2088   1.7177   0.2755   1.5289   0.3201   13.014   1.0585   12.233   1.3082 0.7809610 1.682755 
1 1 1    0   27   52 o   10.834   0.8684   1.2064   0.1839   1.2341   0.2378   1.1653   0.2899   11.016   1.0795   10.653   1.3606 0.3634367 1.736822 
1 1 1    0   27   53 o   16.637   0.4770   2.8357   0.1497   2.9367   0.1854   2.6461   0.2540   17.093   0.5422   16.181   0.7850 0.9126663 0.9540874 
1 1 1    0   27   54 o   7.6607   0.9799   0.6251   0.1436   0.4074   0.1973   0.8700   0.2093   6.1137   1.5967   9.2077   1.1364 -3.093994 1.959757 
1 1 1    0   27   55 o   7.2854   1.3425   0.5987   0.1970   0.6244   0.2921   0.5772   0.2668   7.4138   1.9454   7.1570   1.8505 0.2567649 2.684952 
1 1 1    0   27   56 o   12.796   0.7097   1.6876   0.1814   1.7363   0.2646   1.6443   0.2492   12.963   1.0204   12.628   0.9867 0.3348770 1.419413 
1 1 1    0   27   57 o   12.101   0.7038   1.5195   0.1699   1.6665   0.2436   1.3802   0.2371   12.686   0.9601   11.516   1.0293 1.170300 1.407545 
1 1 1    0   27   58 o   5.1438   1.1903   0.2925   0.1444   0.3903   0.2087   0.2029   0.1999   5.7783   1.6963   4.5093   1.6703 1.269017 2.380617 
1 1 1    0   27   59 o   4.5936   1.1373   0.2319   0.1293   0.2200   0.1847   0.2433   0.1810   4.5182   1.6130   4.6691   1.6036 -0.1508851 2.274549 
1 1 1    0   27   60 o   6.4988   0.9332   0.4841   0.1171   0.4403   0.1681   0.5254   0.1631   6.1590   1.3965   6.8386   1.2381 -0.6795998 1.866362 
1 1 1    0   27   61 o   9.6790   0.5428   0.9849   0.1034   1.1992   0.1483   0.7819   0.1443   10.751   0.6897   8.6072   0.8384 2.143682 1.085685 
1 1 1    0   27   62 o   4.6542   0.9889   0.2717   0.1016   0.2155   0.1518   0.3171   0.1367   4.2093   1.4662   5.0991   1.3273 -0.8897715 1.977779 
1 1 1    0   27   63 o   3.4356   0.9134   0.1156   0.0955  -0.0175   0.1467   0.2133   0.1258   2.7494   1.2447   4.1217   1.3370 -1.372355 1.826701 
1 1 1    0   27   64 o   3.9286   0.9075   0.1908   0.0822   0.1757   0.1251   0.2022   0.1091   3.7997   1.3306   4.0575   1.2346 -0.2578363 1.815097 
1 1 1    0   27   65 f   3.2888   0.8496   0.1041   0.0745   0.1862   0.1166   0.0476   0.0967   3.8942   1.2875   2.6835   1.1091 1.210755 1.699298 
1 1 1    0   27   66 f   7.0410   0.3712   0.5152   0.0515   0.5282   0.0678   0.4975   0.0792   7.1683   0.4727   6.9137   0.5725 0.2545552 0.7424163 
1 1 1    0   27   67 o   2.8020   0.7235   0.0802   0.0530   0.0883   0.0725   0.0710   0.0776   2.8746   1.0121   2.7294   1.0341 0.1452425 1.446988 
1 1 1    0   27   68 o   3.6034   0.6973   0.1535   0.0559   0.0781   0.0828   0.2167   0.0757   2.8280   1.0689   4.3788   0.8958 -1.550807 1.394621 
1 1 1    0   27   69 o   2.7378   0.6848   0.0718   0.0516   0.0076   0.0779   0.1220   0.0689   2.2143   0.9579   3.2614   0.9788 -1.047075 1.369540 
1 1 1    0   27   70 o   3.2145   0.7350   0.1180   0.0538   0.1232   0.0769   0.1129   0.0754   3.2733   1.0436   3.1556   1.0352 0.1176310 1.469964 
1 1 1    0   27   71 o   2.5979   0.6938   0.0625   0.0494   0.0745   0.0709   0.0512   0.0690   2.7226   0.9969   2.4733   0.9651 0.2493150 1.387554 
1 1 1    0   28    0 o   34.726   2.0527   12.322   1.9889   12.322   1.9889   12.322   1.9889   34.726   2.9029   34.726   2.9029 0.000000 0.000000 
1 1 1    0   28    1 o  171.840   1.1591  294.133   3.9389  304.194   6.0868  286.885   5.1665  174.350   1.7456  169.331   1.5256 5.018890 2.318257 
1 1 1    0   28    2 o   60.271   1.2841   36.356   1.5477   36.975   2.1892   35.737   2.1885   60.784   1.8008   59.757   1.8311 1.027081 2.568251 
1 1 1    0   28    3 o  121.694   0.9873  148.161   2.4029  149.374   3.4047  146.958   3.3918  122.190   1.3932  121.198   1.3993 0.9921951 1.974590 
1 1 1    0   28    4 o   41.158   1.6755   16.986   1.3766   18.136   1.9434   15.828   1.9502   42.559   2.2832   39.756   2.4527 2.803406 3.350944 
1 1 1    0   28    5 o   65.450   1.2981   43.263   1.6713   45.303   2.2049   40.509   2.5623   67.285   1.6385   63.615   2.0139 3.669941 2.596223 
1 1 1    0   28    6 o  215.421   1.2504  464.351   5.3816  466.026   7.8017  462.831   7.4330  215.788   1.8077  215.055   1.7282 0.7333679 2.500887 
1 1 1    0   28    7 o  145.693   1.1851  212.814   3.4317  208.712   5.1211  216.158   4.6234  144.410   1.7731  146.976   1.5728 -2.566208 2.370162 
1 1 1    0   28    8 o  148.620   1.0055  220.990   2.9887  222.753   4.2382  219.246   4.2152  149.209   1.4202  148.030   1.4238 1.179398 2.011013 
1 1 1    0   28    9 o  151.218   1.0068  228.769   3.0446  226.467   4.2752  231.137   4.3369  150.447   1.4208  151.990   1.4267 -1.542755 2.013527 
1 1 1    0   28   10 o   66.268   1.1574   43.973   1.5266   44.213   2.0639   43.682   2.2687   66.471   1.5525   66.065   1.7170 0.4051743 2.314760 
1 1 1    0   28   11 o  123.906   1.0040  153.633   2.4877  154.706   3.4958  152.532   3.5410  124.345   1.4057  123.467   1.4340 0.8782196 2.008052 
1 1 1    0   28   12 o   54.860   1.3250   30.127   1.4538   29.971   2.0544   30.284   2.0575   54.717   1.8773   55.003   1.8704 -0.2855682 2.649999 
1 1 1    0   28   13 o   66.436   1.1378   44.152   1.5112   43.544   2.1015   44.803   2.1748   65.963   1.5930   66.908   1.6252 -0.9457550 2.275690 
1 1 1    0   28   14 o   53.049   1.3933   28.217   1.4663   28.506   1.9582   27.847   2.2121   53.363   1.8348   52.734   2.0974 0.6290550 2.786699 
1 1 1    0   28   15 o   34.714   1.8109   12.065   1.2549   12.261   1.8391   11.893   1.7165   34.977   2.6291   34.451   2.4912 0.5253601 3.621876 
1 1 1    0   28   16 o   65.109   1.0896   42.427   1.4186   42.427   1.9874   42.427   2.0257   65.110   1.5262   65.109   1.5556 0.8850098E-03 2.179266 
1 1 1    0   28   17 o  118.614   0.9472  140.790   2.2470  142.362   3.1777  139.217   3.1779  119.277   1.3321  117.951   1.3471 1.325851 1.894498 
1 1 1    0   28   18 o  139.780   1.0853  195.105   2.9673  193.395   3.8090  197.746   4.7324  139.016   1.3700  140.544   1.6836 -1.528900 2.170579 
1 1 1    0   28   19 o   85.363   0.9009   72.976   1.5355   74.037   2.1210   71.807   2.2259   86.018   1.2329   84.709   1.3139 1.309166 1.801758 
1 1 1    0   28   20 o  125.798   0.9761  158.337   2.4552  156.659   3.4225  160.116   3.5241  125.113   1.3678  126.484   1.3931 -1.371162 1.952299 
1 1 1    0   28   21 o   63.277   0.9919   40.020   1.2426   40.456   1.9020   39.696   1.6412   63.573   1.4959   62.980   1.3029 0.5924187 1.983804 
1 1 1    0   28   22 o   53.920   0.9867   29.058   1.0633   30.589   1.5360   27.649   1.4734   55.282   1.3892   52.558   1.4017 2.724327 1.973484 
1 1 1    0   28   23 o   32.393   1.4215   10.517   0.9202   11.041   1.3057   10.000   1.2970   33.195   1.9667   31.590   2.0529 1.605740 2.842948 
1 1 1    0   28   24 o  118.556   0.8659  140.632   2.0527  142.621   2.9364  138.732   2.8706  119.375   1.2299  117.737   1.2191 1.638206 1.731723 
1 1 1    0   28   25 o   65.359   0.9389   42.761   1.2239   42.771   1.7993   42.753   1.6698   65.363   1.3764   65.354   1.2775 0.9277344E-02 1.877880 
1 1 1    0   28   26 o   57.758   0.9697   33.431   1.1186   31.489   1.5837   35.365   1.5802   56.080   1.4120   59.436   1.3294 -3.355373 1.939316 
1 1 1    0   28   27 o   64.441   0.9192   41.520   1.1823   42.379   1.7348   40.775   1.6156   65.060   1.3332   63.821   1.2658 1.239395 1.838353 
1 1 1    0   28   28 o   9.6894   2.8202   0.2846   0.8859  -0.0539   1.3289   0.5554   1.1885   9.3270   3.9934   10.052   3.9833 -0.7247305 5.640428 
1 1 1    0   28   29 o  117.336   0.9959  137.364   2.3155  134.153   3.0575  141.683   3.5459  115.745   1.3208  118.927   1.4908 -3.181679 1.991708 
1 1 1    0   28   30 o   26.459   1.5196   7.0402   0.8027   6.7496   1.1537   7.3130   1.1176   25.925   2.2250   26.993   2.0702 -1.067974 3.039152 
1 1 1    0   28   31 o   16.508   2.4273   2.8511   0.7757   3.2035   1.1174   2.5233   1.0778   17.528   3.3083   15.489   3.5529 2.038146 4.854697 
1 1 1    0   28   32 o   29.334   1.2544   8.6385   0.7350   9.1569   1.0420   8.1250   1.0370   30.213   1.7243   28.455   1.8222 1.758335 2.508744 
1 1 1    0   28   33 o   75.430   0.7426   56.917   1.1184   57.793   1.6356   56.148   1.5327   75.972   1.0764   74.888   1.0233 1.084023 1.485235 
1 1 1    0   28   34 o   44.240   0.9641   19.552   0.8439   19.188   1.1101   20.049   1.2990   43.761   1.2683   44.719   1.4524 -0.9574471 1.928272 
1 1 1    0   28   35 o   48.842   0.7550   23.899   0.7371   23.686   1.0570   24.100   1.0283   48.629   1.0868   49.055   1.0481 -0.4260292 1.509900 
1 1 1    0   28   36 o   60.225   0.6985   36.322   0.8406   36.445   1.2170   36.209   1.1624   60.321   1.0088   60.129   0.9665 0.1915894 1.397087 
1 1 1    0   28   37 o   27.857   1.0232   7.8312   0.5657   7.3824   0.8393   8.2047   0.7658   27.115   1.5476   28.600   1.3388 -1.485050 2.046351 
1 1 1    0   28   38 o   26.310   1.0242   6.8980   0.5355   7.3902   0.8144   6.5232   0.7106   27.126   1.5012   25.493   1.3938 1.633249 2.048471 
1 1 1    0   28   39 o   20.519   1.3502   4.2994   0.5268   4.0654   0.8828   4.4288   0.6566   20.052   2.2011   20.986   1.5643 -0.9339046 2.700378 
1 1 1    0   28   40 o   27.196   0.8921   7.4472   0.4810   7.2765   0.7255   7.5811   0.6425   26.909   1.3480   27.483   1.1689 -0.5740337 1.784169 
1 1 1    0   28   41 o   25.413   0.9572   6.4757   0.4859   6.1128   0.6669   6.8862   0.7093   24.657   1.3523   26.170   1.3551 -1.513102 1.914467 
1 1 1    0   28   42 o   37.292   0.7488   13.936   0.5572   12.691   0.7724   15.287   0.8048   35.555   1.0862   39.029   1.0310 -3.474457 1.497536 
1 1 1    0   28   43 o   44.205   0.5923   19.424   0.5184   18.449   0.6795   20.782   0.8019   42.896   0.7920   45.514   0.8810 -2.617939 1.184615 
1 1 1    0   28   44 o   35.483   0.6355   12.680   0.4493   13.232   0.6185   12.062   0.6540   36.311   0.8516   34.655   0.9436 1.656078 1.271035 
1 1 1    0   28   45 o   6.1882   1.8231   0.0766   0.3681  -0.0532   0.4715   0.2789   0.5889   5.4034   2.3472   6.9730   2.7903 -1.569584 3.646237 
1 1 1    0   28   46 o   9.7071   1.8228   1.0180   0.3614   1.1453   0.5169   0.8962   0.5055   10.281   2.5282   9.1334   2.6265 1.147412 3.645566 
1 1 1    0   28   47 o   8.5629   1.8184   0.7826   0.3400   0.6382   0.4857   0.9215   0.4762   7.9120   2.6275   9.2139   2.5145 -1.301933 3.636803 
1 1 1    0   28   48 o   14.545   0.9713   2.1724   0.2794   2.3376   0.3782   1.9738   0.4147   15.181   1.2455   13.908   1.4908 1.273532 1.942605 
1 1 1    0   28   49 o   13.270   1.0262   1.7999   0.2606   1.7936   0.3246   1.8112   0.4373   13.282   1.2218   13.258   1.6491 0.2434063E-01 2.052423 
1 1 1    0   28   50 o   7.1197   1.2533   0.5464   0.2093   0.9010   0.2816   0.1083   0.3130   9.3503   1.5057   4.8891   2.0040 4.461195 2.506595 
1 1 1    0   28   51 f   19.281   0.5596   3.7488   0.2154   3.8292   0.3157   3.6789   0.2947   19.470   0.8108   19.093   0.7717 0.3769970 1.119284 
1 1 1    0   28   52 o   24.919   0.3672   6.3026   0.1806   6.7079   0.2416   5.7895   0.2718   25.848   0.4673   23.991   0.5664 1.857033 0.7343059 
1 1 1    0   28   53 o   14.627   0.5558   2.1735   0.1619   1.9381   0.2286   2.4103   0.2293   13.820   0.8270   15.434   0.7428 -1.613535 1.111599 
1 1 1    0   28   54 o   14.687   0.5233   2.1917   0.1536   2.1244   0.2191   2.2567   0.2154   14.460   0.7577   14.914   0.7220 -0.4542732 1.046628 
1 1 1    0   28   55 o   3.5422   1.0513  -0.0807   0.1400  -0.2835   0.1844   0.1945   0.2149   2.4774   1.1997   4.6070   1.7268 -2.129601 2.102659 
1 1 1    0   28   56 o   10.420   0.7878   1.1425   0.1638   1.0682   0.2328   1.2153   0.2306   10.065   1.1565   10.776   1.0700 -0.7104578 1.575550 
1 1 1    0   28   57 f   22.686   0.3702   5.2119   0.1672   5.2552   0.2488   5.1762   0.2258   22.758   0.5467   22.613   0.4992 0.1445293 0.7403027 
1 1 1    0   28   58 o   6.7297   0.9830   0.5171   0.1279   0.4998   0.1797   0.5348   0.1822   6.6040   1.4028   6.8553   1.3773 -0.2512317 1.965904 
1 1 1    0   28   59 o   3.4035   1.0195   0.0383   0.1230  -0.0374   0.1739   0.1142   0.1741   3.0405   1.3669   3.7666   1.5130 -0.7260215 2.039008 
1 1 1    0   28   60 o   11.938   0.5488   1.5459   0.1238   1.3143   0.2019   1.6855   0.1568   11.091   0.9104   12.786   0.6130 -1.694829 1.097517 
1 1 1    0   28   61 o   3.9229   0.9803   0.1818   0.0958   0.1876   0.1274   0.1742   0.1452   3.9646   1.3458   3.8811   1.4257 0.8349776E-01 1.960557 
1 1 1    0   28   62 o   2.7151   0.8569  -0.0315   0.1030  -0.2158   0.1706   0.0743   0.1293   2.3430   1.1403   3.0873   1.2794 -0.7442775 1.713814 
1 1 1    0   28   63 o   3.5541   0.8857   0.1458   0.0836   0.0645   0.1287   0.2052   0.1100   3.0241   1.2662   4.0841   1.2387 -1.060019 1.771396 
1 1 1    0   28   64 o   2.4038   0.7405  -0.0185   0.0736  -0.1411   0.1153   0.0660   0.0957   1.9962   0.9633   2.8113   1.1248 -0.8150914 1.480943 
1 1 1    0   28   65 o   3.2400   0.8078   0.1174   0.0679   0.0646   0.1062   0.1539   0.0883   2.8739   1.1708   3.6061   1.1133 -0.7322435 1.615652 
1 1 1    0   28   66 o   2.9580   0.7782   0.0899   0.0618   0.0686   0.0966   0.1047   0.0804   2.8386   1.1324   3.0775   1.0676 -0.2389147 1.556329 
1 1 1    0   28   67 o   3.5280   0.7096   0.1299   0.0549   0.2254   0.0878   0.0683   0.0704   4.4004   1.0169   2.6556   0.9899 1.744849 1.419195 
1 1 1    0   28   68 o   3.0608   0.7296   0.1007   0.0570   0.1513   0.0773   0.0403   0.0844   3.5990   1.0249   2.5225   1.0386 1.076583 1.459147 
1 1 1    0   28   69 o   2.2195   0.6723   0.0105   0.0539   0.0302   0.0743  -0.0114   0.0783   2.3434   0.9706   2.0955   0.9305 0.2479203 1.344609 
1 1 1    0   28   70 o   1.9466   0.6208  -0.0265   0.0517  -0.0519   0.0732  -0.0012   0.0731   1.7983   0.8373   2.0948   0.9169 -0.2965420 1.241698 
1 1 1    0   29    0 o   31.254   2.0012   10.018   1.7417   10.018   1.7417   10.018   1.7417   31.254   2.8301   31.254   2.8301 0.000000 0.000000 
1 1 1    0   29    1 f   94.007   0.9647   88.414   1.8136   89.529   2.5789   87.324   2.5511   94.593   1.3631   93.421   1.3654 1.172142 1.929342 
1 1 1    0   29    2 o   59.899   1.3293   35.886   1.5861   36.255   2.3564   35.581   2.1448   60.178   1.9578   59.621   1.7987 0.5569000 2.658651 
1 1 1    0   29    3 o  170.489   1.0534  290.738   3.5909  286.107   5.0049  295.651   5.1551  169.091   1.4799  171.887   1.4996 -2.795578 2.106884 
1 1 1    0   29    4 o   51.431   1.4530   26.015   1.4686   24.132   1.8819   28.949   2.3489   49.097   1.9165   53.766   2.1844 -4.668446 2.905900 
1 1 1    0   29    5 o  113.520   0.9368  128.936   2.1268  128.753   2.9988  129.120   3.0169  113.439   1.3218  113.600   1.3278 -0.1613693 1.873562 
1 1 1    0   29    6 o   28.973   2.1181   8.3769   1.2240   9.2531   1.7989   7.6216   1.6703   30.378   2.9610   27.568   3.0294 2.809607 4.236104 
1 1 1    0   29    7 o   99.786   1.0646   99.973   2.0992   97.436   3.2060  101.877   2.7773   98.669   1.6246  100.904   1.3762 -2.235130 2.129155 
1 1 1    0   29    8 o  193.541   1.1184  374.884   4.3290  375.642   6.1218  374.125   6.1226  193.737   1.5799  193.345   1.5833 0.3919983 2.236763 
1 1 1    0   29    9 o  105.972   0.9256  112.003   1.9553  108.172   2.6429  116.635   2.9062  103.978   1.2709  107.965   1.3459 -3.987671 1.851116 
1 1 1    0   29   10 o   64.343   1.0339   41.428   1.3304   41.134   1.8736   41.727   1.8894   64.112   1.4612   64.573   1.4630 -0.4602432 2.067704 
1 1 1    0   29   11 o   82.638   0.9360   68.331   1.5469   69.352   2.1940   67.321   2.1813   83.253   1.3177   82.024   1.3297 1.228615 1.871967 
1 1 1    0   29   12 o  173.594   1.0367  301.586   3.5993  301.063   5.0758  302.114   5.1046  173.443   1.4632  173.745   1.4690 -0.3019409 2.073403 
1 1 1    0   29   13 o   88.211   0.8896   77.840   1.5692   78.829   2.2464   76.897   2.1928   88.758   1.2654   87.665   1.2507 1.093605 1.779216 
1 1 1    0   29   14 o   53.471   1.0945   28.576   1.1694   30.249   1.6887   27.034   1.6211   54.973   1.5359   51.969   1.5597 3.004604 2.188956 
1 1 1    0   29   15 o  134.286   1.0067  180.559   2.6946  179.509   3.9722  181.453   3.6674  133.919   1.4831  134.652   1.3618 -0.7328033 2.013463 
1 1 1    0   29   16 o   59.797   1.0828   35.803   1.2945   36.890   1.8301   34.714   1.8314   60.707   1.5073   58.887   1.5550 1.819996 2.165636 
1 1 1    0   29   17 o   78.852   1.2027   62.127   1.8941   59.878   2.5977   64.681   2.7677   77.332   1.6796   80.371   1.7218 -3.039543 2.405327 
1 1 1    0   29   18 o  148.214   0.9793  219.870   2.9028  221.737   4.1078  218.008   4.1025  148.842   1.3799  147.585   1.3899 1.257599 1.958560 
1 1 1    0   29   19 o   81.085   0.8957   65.798   1.4510   65.766   2.0074   65.833   2.0999   81.066   1.2381   81.104   1.2945 -0.3808594E-01 1.791312 
1 1 1    0   29   20 o   33.208   1.4635   11.045   0.9696   10.016   1.3504   12.140   1.3931   31.610   2.1360   34.807   2.0011 -3.196466 2.926955 
1 1 1    0   29   21 o   23.017   2.1087   5.3224   0.9566   6.6033   1.3938   4.1819   1.3152   25.644   2.7176   20.391   3.2250 5.253462 4.217341 
1 1 1    0   29   22 o   49.467   1.1046   24.555   1.0888   23.864   1.5974   25.155   1.4879   48.812   1.6363   50.122   1.4843 -1.310467 2.209190 
1 1 1    0   29   23 o  108.644   0.8628  118.133   1.8743  118.690   2.6822  117.601   2.6201  108.893   1.2316  108.394   1.2086 0.4991531 1.725538 
1 1 1    0   29   24 o   15.368   2.7231   2.4517   0.8379   2.9288   1.2359   2.0459   1.1397   16.706   3.7859   14.030   3.9150 2.676956 5.446133 
1 1 1    0   29   25 o   92.582   0.8323   85.790   1.5382   85.932   2.2459   85.665   2.1111   92.651   1.2120   92.512   1.1410 0.1388474 1.664575 
1 1 1    0   29   26 o   42.697   1.0618   18.208   0.9031   18.834   1.3475   17.698   1.2169   43.358   1.5540   42.035   1.4475 1.322445 2.123652 
1 1 1    0   29   27 o   71.354   0.8923   51.078   1.2657   50.068   1.8868   51.904   1.7066   70.706   1.3342   72.002   1.1851 -1.295845 1.784580 
1 1 1    0   29   28 o   40.579   0.9931   16.497   0.8057   15.902   1.1357   17.101   1.1431   39.840   1.4254   41.317   1.3833 -1.477089 1.986215 
1 1 1    0   29   29 o   22.938   1.5933   5.2752   0.7298   4.8988   1.0066   5.6924   1.0598   22.076   2.2798   23.800   2.2264 -1.723949 3.186579 
1 1 1    0   29   30 o   45.098   0.8661   20.371   0.7812   20.425   1.1111   20.318   1.0985   45.157   1.2303   45.039   1.2195 0.1176262 1.732290 
1 1 1    0   29   31 o   30.822   1.1554   9.5395   0.7089   9.4187   1.0511   9.6404   0.9602   30.638   1.7154   31.006   1.5484 -0.3682518 2.310832 
1 1 1    0   29   32 o   35.905   1.0068   12.946   0.7208   12.629   1.0540   13.224   0.9879   35.488   1.4850   36.322   1.3599 -0.8344116 2.013615 
1 1 1    0   29   33 o   46.999   0.8158   22.063   0.7638   22.865   1.1398   21.408   1.0291   47.770   1.1930   46.228   1.1131 1.541256 1.631648 
1 1 1    0   29   34 o   74.813   0.6958   56.066   1.0402   55.813   1.5024   56.300   1.4415   74.648   1.0063   74.977   0.9613 -0.3298492 1.391696 
1 1 1    0   29   35 o   30.254   0.9958   9.1771   0.5987   9.2517   0.9006   9.1181   0.8014   30.359   1.4833   30.150   1.3290 0.2086563 1.991550 
1 1 1    0   29   36 o   6.1738   1.9725  -0.4498   0.5329  -0.8719   0.8019  -0.1159   0.7132   5.7301   2.6951   6.6174   2.8808 -0.8873086 3.944904 
1 1 1    0   29   37 o   37.188   0.7953   13.852   0.5907   14.163   0.8628   13.578   0.8103   37.578   1.1480   36.798   1.1010 0.7797432 1.590645 
1 1 1    0   29   38 o   17.114   1.4869   2.9592   0.5083   2.8877   0.6980   3.0399   0.7416   16.898   2.0655   17.331   2.1395 -0.4326782 2.973805 
1 1 1    0   29   39 o   41.419   0.7206   17.028   0.5904   18.383   0.9179   16.072   0.7710   42.803   1.0722   40.035   0.9629 2.767582 1.441136 
1 1 1    0   29   40 o   33.346   0.7527   11.140   0.5007   11.438   0.7384   10.886   0.6813   33.754   1.0937   32.938   1.0343 0.8168755 1.505327 
1 1 1    0   29   41 o   31.883   0.8659   10.218   0.5520   9.9371   0.7690   10.517   0.7928   31.431   1.2233   32.335   1.2259 -0.9039612 1.731852 
1 1 1    0   29   42 o   20.175   1.1126   4.1880   0.4407   4.6448   0.5925   3.6220   0.6595   21.455   1.3807   18.896   1.7450 2.559303 2.225177 
1 1 1    0   29   43 o   32.094   0.7057   10.410   0.4449   10.663   0.5814   10.053   0.6912   32.584   0.8922   31.605   1.0936 0.9794655 1.411331 
1 1 1    0   29   44 o   6.5064   1.8236   0.2571   0.3502   0.2133   0.4665   0.3137   0.5302   6.1929   2.4812   6.8199   2.6732 -0.6269903 3.647232 
1 1 1    0   29   45 o   18.047   0.8798   3.3096   0.3160   3.5084   0.4354   3.0882   0.4594   18.635   1.1682   17.459   1.3157 1.175468 1.759506 
1 1 1    0   29   46 o   16.315   0.8805   2.6954   0.2871   2.6432   0.3978   2.7521   0.4148   16.152   1.2313   16.477   1.2589 -0.3245754 1.760911 
1 1 1    0   29   47 o   8.7031   1.4452   0.8412   0.2508   1.0420   0.3390   0.5986   0.3726   9.9109   1.7746   7.4953   2.2815 2.415582 2.890375 
1 1 1    0   29   48 o   8.4118   1.4833   0.7876   0.2584   1.0594   0.3567   0.4878   0.3747   9.9351   1.8641   6.8885   2.3077 3.046587 2.966567 
1 1 1    0   29   49 o   6.1479   1.5328   0.3592   0.2383   0.2508   0.3357   0.4693   0.3382   5.6042   2.1426   6.6916   2.1926 -1.087464 3.065621 
1 1 1    0   29   50 o   14.347   0.7404   2.0847   0.2106   2.0124   0.2781   2.1820   0.3226   14.071   0.9880   14.623   1.1029 -0.5520773 1.480729 
1 1 1    0   29   51 o   19.235   0.4781   3.7367   0.1837   3.8820   0.2579   3.5870   0.2618   19.620   0.6573   18.851   0.6944 0.7692566 0.9561670 
1 1 1    0   29   52 o   10.836   0.7972   1.2030   0.1722   1.3390   0.2538   1.0869   0.2345   11.405   1.1126   10.268   1.1420 1.137392 1.594394 
1 1 1    0   29   53 f   3.9736   1.1438   0.0440   0.1536  -0.1193   0.2185   0.2037   0.2161   3.2593   1.4889   4.6879   1.7367 -1.428565 2.287563 
1 1 1    0   29   54 o   8.6411   0.8421   0.7832   0.1447   0.7969   0.2170   0.7722   0.1943   8.6887   1.2485   8.5936   1.1306 0.9503460E-01 1.684296 
1 1 1    0   29   55 o   14.139   0.4035   2.0208   0.1139   1.9196   0.1554   2.1383   0.1674   13.760   0.5647   14.518   0.5765 -0.7583456 0.8069476 
1 1 1    0   29   56 o   13.264   0.3693   1.8426   0.0739   1.8753   0.0817   1.6941   0.1738   13.663   0.2989   12.865   0.6754 0.7976875 0.7385395 
1 1 1    0   29   57 o   3.2726   1.0319  -0.0267   0.1375  -0.0223   0.1992  -0.0306   0.1900   3.3245   1.4795   3.2208   1.4389 0.1036394 2.063795 
1 1 1    0   29   58 o   4.3582   1.1022   0.2021   0.1235   0.1329   0.1667   0.2863   0.1838   3.8235   1.4988   4.8929   1.6165 -1.069387 2.204364 
1 1 1    0   29   59 o   3.7688   1.0065   0.1463   0.1034   0.1262   0.1384   0.1717   0.1554   3.5795   1.3737   3.9582   1.4715 -0.3787177 2.013051 
1 1 1    0   29   60 o   2.8486   0.8690   0.0208   0.0932   0.0752   0.1247  -0.0482   0.1404   3.0977   1.2666   2.5995   1.1901 0.4982295 1.737961 
1 1 1    0   29   61 o   2.7061   0.8093  -0.0119   0.0837  -0.1316   0.1147   0.1245   0.1225   2.0195   0.9711   3.3927   1.2950 -1.373115 1.618646 
1 1 1    0   29   62 o   4.1024   0.8389   0.2045   0.0726   0.2014   0.0996   0.2080   0.1061   4.0796   1.1633   4.1252   1.2092 -0.4566622E-01 1.677893 
1 1 1    0   29   63 o   2.6339   0.7998   0.0265   0.0757  -0.0004   0.1192   0.0446   0.0980   2.5946   1.1506   2.6732   1.1113 -0.7858992E-01 1.599637 
1 1 1    0   29   64 o   4.4378   0.6193   0.2078   0.0532   0.1544   0.0677   0.2939   0.0860   3.6716   0.9225   5.2039   0.8265 -1.532275 1.238569 
1 1 1    0   29   65 o   2.3753   0.7253   0.0053   0.0623   0.0479   0.0983  -0.0233   0.0805   2.6982   1.1167   2.0524   0.9258 0.6458845 1.450553 
1 1 1    0   29   66 o   4.7477   0.5793   0.2463   0.0526   0.2519   0.0833   0.2426   0.0678   4.7178   0.9160   4.7776   0.7094 -0.5977345E-01 1.158595 
1 1 1    0   29   67 o   2.8532   0.7031   0.0863   0.0487   0.0945   0.0762   0.0807   0.0634   2.9555   1.0378   2.7508   0.9489 0.2046270 1.406256 
1 1 1    0   29   68 o   3.0312   0.6961   0.0974   0.0526   0.0371   0.0754   0.1548   0.0735   2.4092   0.9847   3.6531   0.9842 -1.243825 1.392232 
1 1 1    0   29   69 o   4.0200   0.5893   0.1812   0.0458   0.1732   0.0667   0.1883   0.0628   3.9134   0.8749   4.1266   0.7896 -0.2131937 1.178552 
1 1 1    0   30    0 o   91.117   0.9741   83.109   2.5091   83.109   2.5091   83.109   2.5091   91.117   1.3776   91.117   1.3776 0.000000 0.000000 
1 1 1    0   30    1 o   40.989   1.4034   16.826   1.1494   17.790   1.6370   15.889   1.6144   42.148   1.9420   39.830   2.0266 2.317966 2.806801 
1 1 1    0   30    2 o  162.318   1.0067  263.574   3.2673  268.001   4.6850  259.381   4.5589  163.644   1.4315  160.992   1.4159 2.651947 2.013402 
1 1 1    0   30    3 o   62.886   1.0982   39.583   1.3724   39.586   1.8399   39.579   2.0605   62.892   1.4627   62.880   1.6384 0.1210785E-01 2.196349 
1 1 1    0   30    4 o  161.192   1.0273  259.970   3.3053  258.940   4.5288  261.144   4.8349  160.855   1.4077  161.530   1.4966 -0.6748810 2.054638 
1 1 1    0   30    5 o   88.911   0.9554   79.240   1.6951   76.777   2.4579   81.474   2.3408   87.589   1.4031   90.233   1.2971 -2.644363 1.910773 
1 1 1    0   30    6 o  146.279   0.9506  214.130   2.7810  214.437   3.9280  213.822   3.9379  146.384   1.3417  146.174   1.3470 0.2104797 1.901180 
1 1 1    0   30    7 o   76.056   1.0500   58.371   1.5583   60.194   2.0130   55.644   2.4618   77.558   1.2977   74.553   1.6510 3.004478 2.099994 
1 1 1    0   30    8 o   54.250   1.2243   29.462   1.3280   30.382   1.8913   28.567   1.8651   55.086   1.7167   53.414   1.7459 1.672554 2.448525 
1 1 1    0   30    9 o  100.749   0.9054  101.710   1.8183  103.358   2.4838   99.806   2.6689  101.633   1.2220   99.865   1.3363 1.767937 1.810741 
1 1 1    0   30   10 o  138.591   0.9155  192.190   2.5374  194.404   3.6139  190.038   3.5634  139.378   1.2965  137.805   1.2929 1.573441 1.830956 
1 1 1    0   30   11 o   58.257   1.0010   33.949   1.1652   31.982   1.6281   36.014   1.6683   56.527   1.4402   59.986   1.3906 -3.459343 2.001926 
1 1 1    0   30   12 o   77.258   0.8751   59.710   1.3518   58.896   1.8858   60.569   1.9389   76.718   1.2291   77.799   1.2461 -1.081284 1.750236 
1 1 1    0   30   13 o   44.951   1.1456   20.230   1.0299   20.209   1.4517   20.253   1.4614   44.927   1.6156   44.975   1.6246 -0.4833603E-01 2.291228 
1 1 1    0   30   14 o   63.114   0.9226   39.831   1.1640   41.411   1.6737   38.351   1.6200   64.325   1.3009   61.903   1.3085 2.422440 1.845143 
1 1 1    0   30   15 o  120.521   0.8936  145.409   2.1467  144.900   3.1662  145.841   2.9205  120.322   1.3157  120.720   1.2096 -0.3982010 1.787264 
1 1 1    0   30   16 o  133.269   0.8787  177.754   2.3422  178.665   3.3126  176.844   3.3120  133.611   1.2396  132.928   1.2458 0.6833191 1.757472 
1 1 1    0   30   17 o   22.087   2.0569   4.8932   0.9069   5.3340   1.3100   4.4874   1.2569   23.043   2.8424   21.131   2.9740 1.912239 4.113875 
1 1 1    0   30   18 o  117.116   0.9197  137.330   2.1537  140.352   3.0385  134.279   3.0530  118.413   1.2830  115.820   1.3180 2.593246 1.839379 
1 1 1    0   30   19 o   28.967   1.8005   8.4245   1.0431   8.4605   1.4772   8.3887   1.4732   29.029   2.5444   28.906   2.5483 0.1235313 3.601056 
1 1 1    0   30   20 o   66.517   0.9797   44.206   1.3019   46.655   1.8925   42.006   1.7938   68.262   1.3862   64.772   1.3847 3.489990 1.959312 
1 1 1    0   30   21 o   64.404   1.1710   41.400   1.4503   42.119   2.4183   40.996   1.8123   64.822   1.8653   63.985   1.4162 0.8377342 2.342005 
1 1 1    0   30   22 o   85.758   0.9179   73.519   1.5722   71.602   2.1561   75.696   2.2973   84.568   1.2748   86.949   1.3211 -2.380646 1.835864 
1 1 1    0   30   23 o  108.805   0.9493  118.538   2.0655  119.324   2.9470  117.779   2.8957  109.159   1.3499  108.451   1.3350 0.7075729 1.898548 
1 1 1    0   30   24 o   47.627   1.0311   22.725   0.9816   21.688   1.3810   23.784   1.3955   46.528   1.4840   48.727   1.4319 -2.199734 2.062215 
1 1 1    0   30   25 o   13.874   2.6839   1.9660   0.7895   2.7167   1.1492   1.2951   1.0865   16.072   3.6566   11.677   3.9296 4.394699 5.367736 
1 1 1    0   30   26 o   10.458   2.6458   0.9208   0.7048   1.1846   1.0318   0.6901   0.9650   11.243   3.8295   9.6734   3.6518 1.570113 5.291539 
1 1 1    0   30   27 f   23.829   1.4684   5.6990   0.6850   7.3803   1.0053   4.2423   0.9358   27.118   1.8537   20.541   2.2779 6.576988 2.936827 
1 1 1    0   30   28 o   83.575   0.7089   69.925   1.1847   68.178   1.6690   71.699   1.6820   82.522   1.0112   84.628   0.9938 -2.105766 1.417825 
1 1 1    0   30   29 o   35.303   1.0117   12.493   0.7142   12.520   1.0170   12.467   1.0033   35.339   1.4389   35.266   1.4225 0.7318878E-01 2.023302 
1 1 1    0   30   30 o   96.598   0.7087   93.441   1.3689   93.714   1.9170   93.156   1.9555   96.743   0.9908   96.452   1.0137 0.2910461 1.417473 
1 1 1    0   30   31 o   52.926   0.7209   28.056   0.7630   27.961   1.0861   28.150   1.0722   52.836   1.0278   53.016   1.0112 -0.1793900 1.441851 
1 1 1    0   30   32 o   9.2640   2.2535   0.6454   0.5659  -0.1010   0.8107   1.3546   0.7903   7.1217   3.0854   11.406   3.2852 -4.284607 4.506930 
1 1 1    0   30   33 o   36.119   0.8630   13.084   0.6232   12.886   0.8886   13.275   0.8742   35.848   1.2394   36.389   1.2012 -0.5410347 1.725986 
1 1 1    0   30   34 o   16.981   1.5749   2.9198   0.5331   2.7846   0.7741   3.0419   0.7354   16.598   2.3318   17.364   2.1176 -0.7661304 3.149836 
1 1 1    0   30   35 o   42.213   0.7280   17.794   0.6103   18.428   0.9263   17.307   0.8114   42.870   1.0803   41.556   0.9763 1.313660 1.456098 
1 1 1    0   30   36 o   36.684   0.7150   13.480   0.5231   13.675   0.7720   13.314   0.7113   36.926   1.0453   36.442   0.9759 0.4835701 1.430056 
1 1 1    0   30   37 o   13.580   1.6467   1.9116   0.4350   1.7686   0.6315   2.0408   0.6002   12.967   2.5250   14.192   2.1144 -1.225184 3.293386 
1 1 1    0   30   38 o   33.356   0.7461   11.143   0.4962   11.450   0.7356   10.887   0.6721   33.773   1.0890   32.940   1.0202 0.8333206 1.492208 
1 1 1    0   30   39 f   23.475   0.9044   5.4624   0.4214   6.3178   0.6446   4.8238   0.5569   25.056   1.2863   21.895   1.2717 3.160480 1.808805 
1 1 1    0   30   40 o   21.273   1.0611   4.5040   0.4200   4.7622   0.7555   4.3885   0.5053   21.669   1.7432   20.878   1.2102 0.7919159 2.122118 
1 1 1    0   30   41 o   29.775   0.7335   8.9060   0.4364   8.7121   0.6015   9.1214   0.6340   29.436   1.0217   30.114   1.0527 -0.6784363 1.466960 
1 1 1    0   30   42 o   12.711   1.4129   1.6541   0.3578   1.6403   0.4844   1.6707   0.5308   12.666   1.9123   12.756   2.0805 -0.9085846E-01 2.825843 
1 1 1    0   30   43 o   14.505   1.2816   2.1527   0.3621   2.1473   0.4624   2.1613   0.5821   14.520   1.5924   14.490   2.0086 0.3020477E-01 2.563216 
1 1 1    0   30   44 o   26.075   0.6675   6.8996   0.3413   7.1253   0.4453   6.5784   0.5313   26.616   0.8366   25.534   1.0404 1.082373 1.335050 
1 1 1    0   30   45 o   23.601   0.6917   5.6304   0.3250   5.7256   0.4412   5.5176   0.4805   23.831   0.9256   23.372   1.0280 0.4590549 1.383361 
1 1 1    0   30   46 o   23.171   0.6298   5.4178   0.2874   5.4129   0.3753   5.4247   0.4471   23.177   0.8096   23.166   0.9650 0.1150513E-01 1.259622 
1 1 1    0   30   47 o   9.9238   1.3345   1.1475   0.2498   1.5547   0.3321   0.6167   0.3792   12.317   1.3482   7.5310   2.3034 4.785624 2.668970 
1 1 1    0   30   48 o   26.711   0.5032   7.2381   0.2606   7.3915   0.3323   6.9929   0.4201   27.108   0.6129   26.314   0.7983 0.7943153 1.006475 
1 1 1    0   30   49 o   4.0265   1.2516  -0.1068   0.2010  -0.2729   0.2702   0.0988   0.3006   3.3215   1.5629   4.7314   1.9554 -1.409923 2.503242 
1 1 1    0   30   50 o   13.421   0.7366   1.8446   0.1975   1.9309   0.2778   1.7565   0.2808   13.747   1.0104   13.094   1.0721 0.6531038 1.473231 
1 1 1    0   30   51 o   4.3697   1.2802   0.0881   0.1840   0.1340   0.2494   0.0332   0.2727   4.5123   1.8116   4.2271   1.8094 0.2851729 2.560404 
1 1 1    0   30   52 o   6.2630   1.2547   0.4565   0.1724   0.2799   0.2628   0.5899   0.2284   5.2716   1.9200   7.2544   1.6159 -1.982751 2.509480 
1 1 1    0   30   53 o   7.7939   0.9988   0.6724   0.1500   0.5946   0.2240   0.7357   0.2019   7.2447   1.5896   8.3430   1.2099 -1.098315 1.997636 
1 1 1    0   30   54 o   10.515   0.6639   1.1585   0.1384   1.0787   0.2049   1.2255   0.1877   10.147   1.0096   10.882   0.8624 -0.7355490 1.327794 
1 1 1    0   30   55 o   2.9631   0.9511  -0.0698   0.1230  -0.0351   0.1783  -0.1013   0.1699   3.1241   1.3948   2.8021   1.2935 0.3220251 1.902262 
1 1 1    0   30   56 o   5.5576   1.0064   0.3648   0.1120   0.3911   0.1462   0.3276   0.1742   5.8618   1.2819   5.2533   1.5517 0.6085348 2.012766 
1 1 1    0   30   57 f   12.252   0.3041   1.5588   0.0596   1.5851   0.0670   1.4591   0.1306   12.557   0.2669   11.947   0.5465 0.6100864 0.6082317 
1 1 1    0   30   58 o   2.7016   0.8622  -0.0563   0.1026  -0.1529   0.1446   0.0416   0.1456   2.3119   1.1065   3.0913   1.3226 -0.7793939 1.724465 
1 1 1    0   30   59 o   3.1714   0.9086   0.0790   0.0918   0.0244   0.1272   0.1383   0.1326   2.8006   1.2178   3.5423   1.3488 -0.7416322 1.817226 
1 1 1    0   30   60 o   3.2817   0.8872   0.1135   0.0813   0.1149   0.1129   0.1120   0.1173   3.2852   1.2464   3.2783   1.2631 0.6833315E-02 1.774489 
1 1 1    0   30   61 o   4.0529   0.8258   0.2002   0.0714   0.2289   0.0978   0.1674   0.1047   4.3774   1.1137   3.7285   1.2196 0.6488605 1.651629 
1 1 1    0   30   62 o   2.7006   0.8207   0.0294   0.0775   0.0393   0.1277   0.0236   0.0975   2.8728   1.2342   2.5284   1.0821 0.3443539 1.641395 
1 1 1    0   30   63 o   3.0270   0.7673   0.0985   0.0591   0.0993   0.0808   0.0976   0.0865   3.0233   1.0680   3.0307   1.1020 -0.7403135E-02 1.534603 
1 1 1    0   30   64 o   3.1011   0.7335   0.1070   0.0532   0.0986   0.0705   0.1179   0.0809   2.9838   1.0012   3.2184   1.0722 -0.2346084 1.466959 
1 1 1    0   30   65 o   3.8530   0.6672   0.1598   0.0527   0.2588   0.0831   0.0930   0.0682   4.7929   0.9003   2.9131   0.9849 1.879780 1.334334 
1 1 1    0   30   66 o   3.0864   0.6966   0.1050   0.0475   0.1233   0.0763   0.0934   0.0607   3.2742   1.0392   2.8985   0.9279 0.3757248 1.393135 
1 1 1    0   30   67 o   2.3535   0.6449   0.0350   0.0442   0.0822   0.0700   0.0036   0.0570   2.7987   0.9936   1.9084   0.8224 0.8903152 1.289822 
1 1 1    0   30   68 o   3.2321   0.7196   0.1198   0.0513   0.1231   0.0654   0.1144   0.0829   3.2783   0.9450   3.1860   1.0856 0.9232783E-01 1.439258 
1 1 1    0   31    0 o   6.6154   3.0406  -0.0098   1.3223  -0.0098   1.3223  -0.0098   1.3223   6.6154   4.3001   6.6154   4.3001 0.000000 0.000000 
1 1 1    0   31    1 o  119.520   0.9851  142.708   2.3408  140.579   3.1329  145.398   3.5220  118.518   1.3217  120.522   1.4612 -2.003899 1.970238 
1 1 1    0   31    2 o   14.947   3.0860   2.2949   0.9793   2.3180   1.3646   2.2705   1.4061   14.994   4.3166   14.900   4.4115 0.9428120E-01 6.172019 
1 1 1    0   31    3 o   89.559   0.8666   80.248   1.5519   79.585   2.1666   80.947   2.2240   89.180   1.2147   89.938   1.2364 -0.7583694 1.733284 
1 1 1    0   31    4 o   45.073   1.1973   20.354   1.0786   20.733   1.5082   19.957   1.5431   45.504   1.6573   44.642   1.7284 0.8622131 2.394512 
1 1 1    0   31    5 o   98.853   0.8500   97.782   1.6804   99.009   2.3848   96.573   2.3683   99.469   1.1988   98.238   1.2054 1.231560 1.700001 
1 1 1    0   31    6 o   73.810   0.8985   54.464   1.3256   52.508   1.8407   56.572   1.9106   72.434   1.2706   75.185   1.2706 -2.750565 1.796914 
1 1 1    0   31    7 o   66.967   0.9106   44.874   1.2194   44.465   1.7057   45.300   1.7439   66.655   1.2795   67.278   1.2961 -0.6224213 1.821219 
1 1 1    0   31    8 o   59.898   0.9861   36.004   1.1768   37.109   1.6099   34.736   1.7244   60.890   1.3220   58.905   1.4637 1.984982 1.972298 
1 1 1    0   31    9 o   43.940   1.1457   19.334   1.0067   19.370   1.4148   19.297   1.4327   43.982   1.6084   43.898   1.6319 0.8414078E-01 2.291315 
1 1 1    0   31   10 o   58.741   0.9410   34.539   1.1054   33.973   1.5624   35.106   1.5642   58.258   1.3409   59.223   1.3206 -0.9644852 1.882043 
1 1 1    0   31   11 o   54.466   0.9732   29.696   1.0601   29.633   1.4965   29.760   1.5020   54.408   1.3752   54.524   1.3774 -0.1160583 1.946376 
1 1 1    0   31   12 f   90.195   0.8357   81.345   1.5067   83.398   2.1775   79.460   2.0870   91.285   1.1927   89.105   1.1711 2.180038 1.671483 
1 1 1    0   31   13 o  145.004   0.9406  210.473   2.7278  211.548   3.8788  209.421   3.8368  145.370   1.3341  144.639   1.3263 0.7318726 1.881243 
1 1 1    0   31   14 o   66.962   1.1095   44.905   1.4856   44.774   2.0815   45.040   2.1210   66.864   1.5565   67.061   1.5814 -0.1967087 2.218936 
1 1 1    0   31   15 o  147.401   1.0337  217.524   3.0459  218.841   4.3789  216.289   4.2397  147.830   1.4810  146.971   1.4424 0.8591766 2.067343 
1 1 1    0   31   16 o   93.722   0.8924   87.794   1.6707   90.481   2.4380   85.416   2.2939   95.070   1.2822   92.374   1.2417 2.696533 1.784869 
1 1 1    0   31   17 o   61.379   0.9785   37.707   1.2007   38.270   1.7266   37.180   1.6708   61.822   1.3964   60.936   1.3710 0.8859787 1.956913 
1 1 1    0   31   18 o  101.546   0.9225  102.940   1.8655  100.148   2.5100  106.385   2.7883  100.017   1.2548  103.075   1.3526 -3.057884 1.844967 
1 1 1    0   31   19 o   79.731   0.8684   63.553   1.3832   65.443   2.0150   61.869   1.9021   80.849   1.2461   78.613   1.2098 2.235840 1.736804 
1 1 1    0   31   20 o   10.667   2.8055   0.8010   0.8337   0.1705   1.2090   1.3726   1.1512   9.3092   3.8887   12.024   4.0450 -2.715034 5.611032 
1 1 1    0   31   21 o   66.472   0.7957   44.245   1.0574   43.823   1.5144   44.646   1.4770   66.162   1.1445   66.782   1.1058 -0.6205826 1.591434 
1 1 1    0   31   22 o   49.498   0.9154   24.540   0.9061   24.409   1.2915   24.668   1.2715   49.366   1.3081   49.629   1.2810 -0.2631531 1.830848 
1 1 1    0   31   23 o   88.361   0.7988   78.205   1.4099   78.773   1.9495   77.582   2.0414   88.701   1.0989   88.022   1.1596 0.6790390 1.597573 
1 1 1    0   31   24 o   35.669   1.1854   12.792   0.8435   13.401   1.1715   12.136   1.2154   36.557   1.6023   34.780   1.7473 1.777203 2.370732 
1 1 1    0   31   25 o   47.116   1.0364   22.276   0.9706   22.049   1.4522   22.459   1.3049   46.892   1.5484   47.341   1.3782 -0.4482689 2.072895 
1 1 1    0   31   26 o   44.423   0.9046   19.702   0.8006   19.024   1.0785   20.535   1.1949   43.577   1.2374   45.268   1.3198 -1.691250 1.809184 
1 1 1    0   31   27 o   15.433   2.2380   2.4959   0.6675   2.2571   0.9296   2.7501   0.9592   14.639   3.2597   16.227   3.0673 -1.587403 4.475937 
1 1 1    0   31   28 o   33.178   1.0607   11.026   0.7032   10.663   0.9688   11.430   1.0223   32.603   1.4857   33.753   1.5143 -1.150043 2.121439 
1 1 1    0   31   29 o   17.337   1.8001   3.0436   0.6226   3.1753   0.8640   2.9013   0.8981   17.735   2.4357   16.938   2.6512 0.7974033 3.600242 
1 1 1    0   31   30 f   56.726   0.6725   32.225   0.7628   32.397   1.0909   32.061   1.0671   56.874   0.9591   56.579   0.9430 0.2945518 1.345023 
1 1 1    0   31   31 o   26.014   1.0699   6.7941   0.5563   6.8390   0.8031   6.7528   0.7711   26.094   1.5389   25.933   1.4868 0.1612339 2.139824 
1 1 1    0   31   32 o   37.370   0.7714   14.006   0.5763   13.785   0.8242   14.217   0.8061   37.080   1.1114   37.660   1.0702 -0.5795593 1.542897 
1 1 1    0   31   33 o   36.514   0.7681   13.398   0.5598   12.685   0.8022   14.075   0.7816   35.561   1.1279   37.466   1.0430 -1.905182 1.536229 
1 1 1    0   31   34 o   47.839   0.6276   22.886   0.5996   23.822   0.8772   22.066   0.8214   48.754   0.8996   46.925   0.8752 1.828941 1.255114 
1 1 1    0   31   35 o   57.566   0.5787   33.257   0.6645   32.419   0.9694   34.000   0.9125   56.875   0.8522   58.256   0.7832 -1.380180 1.157456 
1 1 1    0   31   36 o   22.229   0.9567   4.9521   0.4245   5.2939   0.6245   4.6585   0.5787   22.939   1.3612   21.520   1.3446 1.418928 1.913350 
1 1 1    0   31   37 o   31.322   0.7045   9.8631   0.4398   9.6611   0.6456   10.038   0.6009   31.016   1.0408   31.627   0.9499 -0.6104984 1.409085 
1 1 1    0   31   38 o   9.8232   1.8427   1.0328   0.3675   0.9977   0.5450   1.0620   0.4976   9.6787   2.7092   9.9676   2.4986 -0.2888880 3.685426 
1 1 1    0   31   39 o   23.358   0.7754   5.4706   0.3610   5.7153   0.5378   5.2700   0.4869   23.827   1.1286   22.889   1.0637 0.9384193 1.550864 
1 1 1    0   31   40 o   10.782   1.5227   1.2486   0.3177   1.0222   0.4805   1.4242   0.4233   9.7451   2.4630   11.819   1.7909 -2.073936 3.045302 
1 1 1    0   31   41 o   15.724   1.0608   2.5020   0.3325   2.2423   0.4559   2.7974   0.4862   14.849   1.5350   16.598   1.4646 -1.749110 2.121602 
1 1 1    0   31   42 o   22.009   0.7308   4.8616   0.3207   4.5877   0.4331   5.1939   0.4771   21.329   1.0153   22.688   1.0515 -1.358561 1.461649 
1 1 1    0   31   43 o   6.9416   1.5687   0.4501   0.2821   0.8120   0.3805   0.0082   0.4204   8.6548   2.1941   5.2284   2.2426 3.426436 3.137430 
1 1 1    0   31   44 o   11.067   1.3624   1.3692   0.2796   1.6363   0.3648   0.9890   0.4352   12.647   1.4422   9.4866   2.3117 3.160002 2.724729 
1 1 1    0   31   45 o   16.257   0.7994   2.6565   0.2584   2.3566   0.3450   3.0400   0.3901   15.223   1.1331   17.291   1.1280 -2.068245 1.598864 
1 1 1    0   31   46 f   20.344   0.6198   4.1573   0.2505   3.9555   0.3321   4.4235   0.3813   19.785   0.8394   20.903   0.9122 -1.118168 1.239572 
1 1 1    0   31   47 o   6.3377   1.5167   0.4211   0.2317   0.5023   0.2950   0.2905   0.3743   6.7808   2.0234   5.8946   2.2599 0.8861527 3.033401 
1 1 1    0   31   48 o   14.082   0.7300   2.0311   0.2037   2.0700   0.2717   1.9811   0.3077   14.259   0.9526   13.906   1.1065 0.3527145 1.460097 
1 1 1    0   31   49 o   10.461   0.9311   1.1534   0.1915   1.2324   0.2550   1.0511   0.2902   10.922   1.1673   9.9993   1.4509 0.9225626 1.862184 
1 1 1    0   31   50 o   4.2353   1.2578   0.0687   0.1760   0.0528   0.2237   0.0945   0.2849   3.9534   1.6632   4.5172   1.8873 -0.5637853 2.515584 
1 1 1    0   31   51 o   4.6069   1.2671   0.1753   0.1654   0.1510   0.2146   0.2107   0.2596   4.3467   1.7014   4.8670   1.8781 -0.5203199 2.534136 
1 1 1    0   31   52 o   4.4970   1.2459   0.1473   0.1726   0.2896   0.2396  -0.0062   0.2488   5.1709   1.8380   3.8232   1.6826 1.347680 2.491884 
1 1 1    0   31   53 o   7.9589   1.0690   0.7208   0.1657   0.6296   0.2383   0.8063   0.2307   7.3220   1.6645   8.5959   1.3419 -1.273882 2.138068 
1 1 1    0   31   54 o   13.260   0.5269   1.8408   0.1331   1.7258   0.2209   1.9063   0.1668   12.861   0.8588   13.658   0.6107 -0.7968798 1.053780 
1 1 1    0   31   55 o   4.7463   1.0383   0.2617   0.1086   0.2961   0.1590   0.2316   0.1486   5.0061   1.4837   4.4865   1.4528 0.5196619 2.076518 
1 1 1    0   31   56 o   8.3382   0.5357   0.7321   0.0887   0.6539   0.1275   0.8055   0.1235   7.8776   0.8093   8.7987   0.7020 -0.9211354 1.071346 
1 1 1    0   31   57 o   8.8306   0.5289   0.8448   0.0906   0.7110   0.1384   0.9449   0.1198   8.1330   0.8510   9.5282   0.6284 -1.395116 1.057892 
1 1 1    0   31   58 f   4.2219   0.8905   0.2146   0.0805   0.2707   0.1247   0.1745   0.1054   4.6476   1.2946   3.7962   1.2231 0.8513803 1.780950 
1 1 1    0   31   59 o   3.3189   0.8938   0.1171   0.0826   0.1356   0.1150   0.0974   0.1186   3.4579   1.2692   3.1799   1.2589 0.2780201 1.787632 
1 1 1    0   31   60 f   4.4244   0.7897   0.2335   0.0700   0.2155   0.0971   0.2529   0.1010   4.2394   1.1257   4.6093   1.1079 -0.3699093 1.579485 
1 1 1    0   31   61 o   3.7130   0.7787   0.1607   0.0645   0.1060   0.0896   0.2195   0.0928   3.1219   1.1225   4.3040   1.0795 -1.182060 1.557317 
1 1 1    0   31   62 o   4.1441   0.6949   0.1984   0.0572   0.1598   0.0794   0.2400   0.0824   3.6931   1.0339   4.5952   0.9289 -0.9021564 1.389833 
1 1 1    0   31   63 o   2.9007   0.7079   0.0819   0.0534   0.0285   0.0736   0.1411   0.0775   2.3218   0.9641   3.4795   1.0367 -1.157718 1.415714 
1 1 1    0   31   64 o   2.6798   0.7248   0.0589   0.0576   0.0051   0.0843   0.1059   0.0789   2.2728   0.9900   3.0867   1.0588 -0.8138835 1.449561 
1 1 1    0   31   65 o   2.8917   0.6778   0.0767   0.0485   0.1514   0.0765   0.0265   0.0627   3.6026   1.0173   2.1809   0.8960 1.421679 1.355616 
1 1 1    0   31   66 o   1.6476   0.5367  -0.0422   0.0416  -0.0697   0.0577  -0.0124   0.0600   1.4629   0.6999   1.8322   0.8138 -0.3692327 1.073350 
1 1 1    0   32    0 o   8.7974   3.5166   1.0512   1.3252   1.0512   1.3252   1.0512   1.3252   8.7974   4.9732   8.7974   4.9732 0.000000 0.000000 
1 1 1    0   32    1 o  149.767   0.9666  224.551   2.8950  224.327   4.1142  224.772   4.0745  149.692   1.3742  149.842   1.3596 -0.1500854 1.933125 
1 1 1    0   32    2 o   72.304   1.0991   52.828   1.4941   53.783   1.8335   50.942   2.5779   73.303   1.2506   71.305   1.8076 1.998108 2.198107 
1 1 1    0   32    3 o   43.552   1.2906   19.012   1.1226   20.311   1.5970   17.742   1.5783   45.026   1.7735   42.078   1.8755 2.948017 2.581218 
1 1 1    0   32    4 o   89.318   0.8932   79.730   1.5870   81.012   2.3799   78.704   2.1296   89.959   1.3228   88.677   1.2007 1.282402 1.786476 
1 1 1    0   32    5 o   78.673   0.8544   61.936   1.3441   61.211   1.8806   62.692   1.9218   78.203   1.2024   79.143   1.2141 -0.9392853 1.708770 
1 1 1    0   32    6 o   30.668   1.5102   9.4324   0.9262   9.6145   1.3101   9.2505   1.3096   30.965   2.1154   30.371   2.1560 0.5934715 3.020497 
1 1 1    0   32    7 o  101.060   0.8677  102.174   1.7534   99.870   2.4451  104.612   2.5157   99.888   1.2239  102.232   1.2304 -2.343353 1.735473 
1 1 1    0   32    8 o   11.039   2.9260   0.9036   0.8786   1.1329   1.2450   0.6761   1.2400   11.596   4.1831   10.483   4.0925 1.113248 5.852077 
1 1 1    0   32    9 o   99.629   1.0611   98.731   2.0340  101.845   3.3986   96.993   2.5389  100.826   1.6854   98.432   1.2897 2.393723 2.122194 
1 1 1    0   32   10 o   95.268   0.9064   90.778   1.7255   92.684   2.5039   89.054   2.3812   96.218   1.3012   94.319   1.2623 1.899780 1.812866 
1 1 1    0   32   11 o   66.623   0.9395   44.466   1.2510   42.978   1.7778   45.925   1.7608   65.517   1.3568   67.729   1.2999 -2.212120 1.878950 
1 1 1    0   32   12 o  106.191   0.9119  112.932   1.9348  113.681   2.6825  112.119   2.7933  106.562   1.2587  105.821   1.3198 0.7401047 1.823752 
1 1 1    0   32   13 o   80.280   0.8955   64.530   1.4371   64.702   2.0032   64.348   2.0628   80.392   1.2459   80.168   1.2865 0.2236252 1.790905 
1 1 1    0   32   14 o   58.739   1.0236   34.500   1.1994   35.334   1.7700   33.791   1.6308   59.392   1.4901   58.086   1.4038 1.306065 2.047209 
1 1 1    0   32   15 o   74.034   0.8841   54.847   1.3082   54.093   1.8106   55.669   1.8922   73.504   1.2316   74.564   1.2688 -1.060089 1.768292 
1 1 1    0   32   16 o   14.564   2.7822   2.2197   0.8293   2.2741   1.1897   2.1682   1.1567   14.731   3.9543   14.397   3.9148 0.3346939 5.564342 
1 1 1    0   32   17 o   81.283   0.7694   66.144   1.2504   66.413   1.7481   65.863   1.7892   81.453   1.0731   81.113   1.1029 0.3399963 1.538812 
1 1 1    0   32   18 o   48.561   0.9108   23.640   0.8830   24.020   1.2187   23.220   1.2812   48.975   1.2442   48.148   1.3305 0.8271408 1.821585 
1 1 1    0   32   19 o   55.528   0.8280   30.887   0.9189   32.237   1.3009   29.542   1.2983   56.741   1.1463   54.314   1.1952 2.426262 1.656048 
1 1 1    0   32   20 o   48.421   0.8550   23.485   0.8278   22.882   1.1695   24.089   1.1718   47.798   1.2234   49.044   1.1946 -1.246235 1.709908 
1 1 1    0   32   21 o   34.689   1.0511   12.069   0.7280   12.981   1.0359   11.178   1.0233   35.989   1.4393   33.390   1.5324 2.598743 2.102279 
1 1 1    0   32   22 o   32.944   1.0881   10.881   0.7169   11.053   1.0208   10.714   1.0070   33.200   1.5374   32.688   1.5403 0.5123978 2.176292 
1 1 1    0   32   23 o   55.547   0.7521   30.883   0.8353   31.574   1.1969   30.228   1.1664   56.151   1.0658   54.942   1.0614 1.209290 1.504160 
1 1 1    0   32   24 o   51.856   0.7630   26.927   0.7912   27.190   1.1301   26.675   1.1081   52.104   1.0845   51.608   1.0736 0.4958649 1.526034 
1 1 1    0   32   25 o   55.813   0.7452   31.187   0.8288   31.362   1.2265   31.041   1.1244   55.953   1.0960   55.673   1.0098 0.2795715 1.490302 
1 1 1    0   32   26 o   60.792   0.7238   36.870   0.8731   38.171   1.3304   35.885   1.1572   61.726   1.0776   59.859   0.9666 1.866734 1.447631 
1 1 1    0   32   27 o   48.572   0.7899   23.621   0.7670   22.807   1.0668   24.493   1.1037   47.706   1.1181   49.438   1.1162 -1.731503 1.579892 
1 1 1    0   32   28 o   20.568   1.5264   4.2628   0.6276   4.1712   0.8701   4.3621   0.9060   20.339   2.1391   20.796   2.1782 -0.4570751 3.052897 
1 1 1    0   32   29 o   34.114   1.0120   11.741   0.6846   12.167   0.9206   11.214   1.0240   34.820   1.3220   33.409   1.5325 1.411598 2.023911 
1 1 1    0   32   30 o   42.028   0.7533   17.711   0.6331   18.066   0.8954   17.357   0.8952   42.450   1.0547   41.606   1.0758 0.8437347 1.506565 
1 1 1    0   32   31 o   33.702   0.8279   11.403   0.5576   11.957   0.7901   10.854   0.7870   34.519   1.1444   32.884   1.1967 1.635212 1.655799 
1 1 1    0   32   32 o   30.727   0.8388   9.4795   0.5154   9.5050   0.7329   9.4545   0.7250   30.767   1.1911   30.687   1.1813 0.8068657E-01 1.677555 
1 1 1    0   32   33 o   27.309   0.8655   7.4626   0.4717   8.1202   0.6912   6.8892   0.6454   28.431   1.2155   26.186   1.2323 2.245106 1.730917 
1 1 1    0   32   34 o   29.231   0.7567   8.5656   0.4407   8.7212   0.6549   8.4368   0.5958   29.469   1.1112   28.993   1.0274 0.4756279 1.513365 
1 1 1    0   32   35 o   25.030   0.8299   6.2957   0.4143   6.3670   0.6099   6.2346   0.5646   25.156   1.2123   24.903   1.1337 0.2533264 1.659759 
1 1 1    0   32   36 o   16.644   1.1264   2.8094   0.3731   2.7452   0.5522   2.8634   0.5061   16.458   1.6777   16.830   1.5034 -0.3727760 2.252762 
1 1 1    0   32   37 o   14.907   1.1649   2.2590   0.3461   2.1917   0.5067   2.3178   0.4737   14.688   1.7250   15.125   1.5660 -0.4372826 2.329808 
1 1 1    0   32   38 o   6.6538   1.7735   0.3504   0.3217   0.3118   0.4781   0.3823   0.4349   6.5996   2.5484   6.7081   2.4671 -0.1084290 3.546924 
1 1 1    0   32   39 o   8.7075   1.7459   0.8170   0.3191   0.7285   0.4678   0.8940   0.4364   8.3119   2.5617   9.1031   2.3730 -0.7912607 3.491874 
1 1 1    0   32   40 o   21.793   0.6734   4.7705   0.2914   4.9001   0.4417   4.6705   0.3878   22.046   1.0018   21.540   0.9002 0.5057068 1.346833 
1 1 1    0   32   41 o   9.7872   1.6212   1.0418   0.3117   1.0385   0.4545   1.0447   0.4281   9.7582   2.3530   9.8162   2.2309 -0.5798817E-01 3.242394 
1 1 1    0   32   42 o   11.311   1.2611   1.3798   0.2694   1.6473   0.3669   1.0667   0.3969   12.691   1.4456   9.9312   2.0668 2.759846 2.522180 
1 1 1    0   32   43 o   7.4061   1.5226   0.5930   0.2510   0.8096   0.3462   0.3530   0.3645   8.6059   2.0400   6.2064   2.2610 2.399507 3.045233 
1 1 1    0   32   44 o   5.0159   1.4570   0.0511   0.2439  -0.1454   0.3287   0.2917   0.3637   4.1285   1.8663   5.9034   2.2380 -1.774952 2.914032 
1 1 1    0   32   45 o   6.5165   1.4953   0.4497   0.2227   0.4134   0.3072   0.4899   0.3234   6.2915   2.0895   6.7415   2.1395 -0.4500542 2.990588 
1 1 1    0   32   46 o   19.910   0.5795   4.0168   0.2303   4.0368   0.3160   3.9942   0.3362   19.971   0.7911   19.848   0.8470 0.1230354 1.159004 
1 1 1    0   32   47 o   5.6787   1.3971   0.3214   0.1953   0.2476   0.2651   0.4091   0.2889   5.1976   1.9239   6.1598   2.0263 -0.9622097 2.794102 
1 1 1    0   32   48 o   4.7602   1.3435   0.1528   0.1944   0.0813   0.2655   0.2354   0.2854   4.3624   1.8224   5.1580   1.9746 -0.7956300 2.687047 
1 1 1    0   32   49 o   8.6719   1.0506   0.8306   0.1742   1.0217   0.2448   0.6348   0.2479   9.8562   1.2420   7.4876   1.6947 2.368556 2.101137 
1 1 1    0   32   50 o   8.2687   1.0548   0.7510   0.1687   0.5786   0.2304   0.9502   0.2477   7.1087   1.6506   9.4288   1.3136 -2.320087 2.109529 
1 1 1    0   32   51 o   9.4528   0.7464   0.9282   0.1401   0.8073   0.1867   1.0842   0.2121   8.7524   1.0664   10.153   1.0446 -1.400921 1.492755 
1 1 1    0   32   52 o   4.2311   1.1199   0.1772   0.1283   0.1967   0.1735   0.1536   0.1905   4.3334   1.5616   4.1288   1.6056 0.2046475 2.239789 
1 1 1    0   32   53 o   3.1623   1.0038  -0.0574   0.1365   0.0379   0.1871  -0.1660   0.1997   3.4759   1.4937   2.8487   1.3413 0.6271696 2.007519 
1 1 1    0   32   54 o   9.7702   0.7293   0.9816   0.1379   0.8505   0.1709   1.2267   0.2336   8.9269   0.9570   10.613   1.1007 -1.686586 1.458521 
1 1 1    0   32   55 o   3.7175   1.0494   0.1300   0.1181   0.1479   0.1632   0.1102   0.1710   3.8100   1.4853   3.6250   1.4829 0.1849902 2.098838 
1 1 1    0   32   56 o   4.9496   0.8603   0.2978   0.0855   0.3537   0.1198   0.2398   0.1221   5.4903   1.1294   4.4090   1.2981 1.081290 1.720670 
1 1 1    0   32   57 o   7.5798   0.5767   0.6218   0.0874   0.6338   0.1260   0.6108   0.1213   7.6437   0.8241   7.5158   0.8068 0.1278515 1.153326 
1 1 1    0   32   58 f   2.7796   0.8285   0.0436   0.0771   0.0574   0.1233   0.0348   0.0988   2.9463   1.2369   2.6128   1.1025 0.3334923 1.656996 
1 1 1    0   32   59 o   2.5909   0.7735   0.0340   0.0683   0.0259   0.1057   0.0398   0.0894   2.6172   1.1235   2.5645   1.0635 0.5276537E-01 1.547071 
1 1 1    0   32   60 o   5.3722   0.6085   0.3175   0.0638   0.2861   0.0881   0.3522   0.0926   5.0394   0.9072   5.7050   0.8112 -0.6655445 1.216938 
1 1 1    0   32   61 o   2.3855   0.7273   0.0135   0.0634  -0.0039   0.0933   0.0283   0.0864   2.3190   1.0245   2.4520   1.0326 -0.1330531 1.454630 
1 1 1    0   32   62 o   1.9053   0.6249  -0.0547   0.0577  -0.0385   0.0807  -0.0715   0.0824   1.9735   0.9030   1.8371   0.8640 0.1364577 1.249726 
1 1 1    0   32   63 o   2.0733   0.6591  -0.0229   0.0562  -0.0014   0.0880  -0.0376   0.0731   2.2744   1.0009   1.8722   0.8577 0.4021983 1.318104 
1 1 1    0   32   64 o   3.2703   0.7127   0.1223   0.0511   0.1342   0.0748   0.1120   0.0701   3.4021   1.0197   3.1385   0.9960 0.2635353 1.425401 
1 1 1    0   32   65 o   2.1936   0.6245   0.0254   0.0447  -0.0218   0.0687   0.0601   0.0589   1.9008   0.8567   2.4865   0.9088 -0.5856457 1.248961 
1 1 1    0   33    0 o   49.253   1.0293   24.341   1.4311   24.341   1.4311   24.341   1.4311   49.253   1.4556   49.253   1.4556 0.000000 0.000000 
1 1 1    0   33    1 o   69.156   1.0577   48.012   1.4176   48.346   1.7985   47.465   2.3033   69.489   1.2941   68.824   1.6733 0.6646118 2.115364 
1 1 1    0   33    2 o   43.605   1.1861   19.092   1.0276   18.702   1.5360   19.408   1.3825   43.196   1.7780   44.014   1.5705 -0.8183212 2.372291 
1 1 1    0   33    3 o   83.148   0.9622   69.239   1.5999   68.766   2.2800   69.698   2.2456   82.867   1.3757   83.429   1.3458 -0.5619583 1.924495 
1 1 1    0   33    4 o   13.106   2.9002   1.6411   0.8707   1.0037   1.1879   2.3811   1.2799   11.121   4.0787   15.092   4.1242 -3.971089 5.800385 
1 1 1    0   33    5 o   88.168   0.8723   77.859   1.5375   79.248   2.1544   76.418   2.1948   88.972   1.2107   87.365   1.2561 1.606628 1.744616 
1 1 1    0   33    6 o  124.795   1.1036  155.937   2.7535  152.453   3.8329  159.652   3.9581  123.357   1.5536  126.233   1.5678 -2.876587 2.207177 
1 1 1    0   33    7 o   51.345   1.1861   26.740   1.1931   28.230   1.5647   24.672   1.8440   53.086   1.4737   49.603   1.8588 3.483372 2.372102 
1 1 1    0   33    8 o   38.911   1.3209   15.304   1.0188   17.300   1.4229   13.204   1.4595   41.544   1.7125   36.278   2.0116 5.266575 2.641777 
1 1 1    0   33    9 o   81.520   0.9332   66.555   1.5199   66.643   2.1021   66.459   2.2001   81.579   1.2884   81.461   1.3504 0.1178055 1.866440 
1 1 1    0   33   10 o   32.958   1.4090   10.899   0.9287   10.959   1.3229   10.840   1.3040   33.048   2.0015   32.869   1.9836 0.1790085 2.817950 
1 1 1    0   33   11 o   41.063   1.1508   16.866   0.9438   18.148   1.3675   15.699   1.3043   42.552   1.6069   39.575   1.6479 2.977287 2.301657 
1 1 1    0   33   12 o   59.820   0.9029   35.836   1.0799   35.882   1.5482   35.794   1.5069   59.855   1.2933   59.785   1.2603 0.7089615E-01 1.805801 
1 1 1    0   33   13 o   47.648   0.9437   22.739   0.8992   23.372   1.2787   22.120   1.2647   48.304   1.3236   46.991   1.3456 1.312954 1.887498 
1 1 1    0   33   14 o  117.073   0.8584  137.202   2.0044  138.037   2.9508  136.488   2.7311  117.397   1.2568  116.749   1.1696 0.6483459 1.716846 
1 1 1    0   33   15 o   19.709   1.8667   3.9330   0.7318   3.5715   1.0548   4.2686   1.0162   18.822   2.8020   20.596   2.4671 -1.773872 3.733375 
1 1 1    0   33   16 o   17.147   2.1068   3.0160   0.7064   2.9763   1.0199   3.0527   0.9794   16.897   3.1355   17.397   2.8147 -0.5001698 4.213568 
1 1 1    0   33   17 o   93.135   0.7409   86.848   1.3800   86.920   1.9567   86.777   1.9467   93.173   1.0500   93.097   1.0455 0.7588196E-01 1.481774 
1 1 1    0   33   18 o   32.616   1.1216   10.653   0.7307   11.416   1.0549   9.9486   1.0132   33.739   1.5634   31.494   1.6086 2.245115 2.243105 
1 1 1    0   33   19 o   55.240   0.7787   30.560   0.8602   30.523   1.2251   30.596   1.2082   55.206   1.1095   55.273   1.0930 -0.6721115E-01 1.557436 
1 1 1    0   33   20 o   17.516   1.8756   3.0955   0.6566   3.2552   0.9363   2.9409   0.9209   17.963   2.6063   17.068   2.6978 0.8945026 3.751107 
1 1 1    0   33   21 o   62.747   0.7322   39.401   0.9182   37.424   1.2808   41.492   1.3171   61.128   1.0476   64.366   1.0231 -3.238583 1.464348 
1 1 1    0   33   22 o   88.458   0.7001   78.349   1.2384   79.235   1.7714   77.502   1.7319   88.946   0.9958   87.969   0.9844 0.9768982 1.400195 
1 1 1    0   33   23 o   26.128   1.1971   6.8639   0.6247   6.7525   0.9032   6.9661   0.8650   25.921   1.7422   26.335   1.6423 -0.4140759 2.394273 
1 1 1    0   33   24 o   26.003   1.1766   6.7960   0.6116   6.6991   0.8737   6.8891   0.8565   25.819   1.6920   26.187   1.6354 -0.3677254 2.353205 
1 1 1    0   33   25 o   37.530   0.8460   14.135   0.6344   13.641   0.9053   14.611   0.8893   36.883   1.2273   38.177   1.1647 -1.294521 1.691950 
1 1 1    0   33   26 o   40.269   0.8223   16.305   0.6604   15.344   0.9502   17.203   0.9185   39.112   1.2147   41.425   1.1086 -2.313015 1.644552 
1 1 1    0   33   27 o   92.684   0.6609   86.076   1.2251   86.136   1.7331   86.016   1.7319   92.717   0.9346   92.652   0.9346 0.6471252E-01 1.321765 
1 1 1    0   33   28 o   13.741   1.9202   1.9912   0.5146   1.5927   0.7437   2.3574   0.7128   12.236   3.0470   15.247   2.3377 -3.010664 3.840418 
1 1 1    0   33   29 o   45.938   0.6953   21.160   0.6386   21.904   0.9076   20.431   0.8986   46.739   0.9710   45.138   0.9954 1.601357 1.390564 
1 1 1    0   33   30 o   30.155   0.9730   9.1517   0.5864   9.3780   0.8205   8.9155   0.8384   30.540   1.3433   29.770   1.4081 0.7704849 1.946025 
1 1 1    0   33   31 o   19.286   1.3835   3.7756   0.5312   4.2083   0.7536   3.3483   0.7489   20.400   1.8470   18.172   2.0604 2.227976 2.767078 
1 1 1    0   33   32 f   44.862   0.6917   20.197   0.6202   21.249   0.8836   19.176   0.8707   46.016   0.9601   43.708   0.9961 2.308044 1.383417 
1 1 1    0   33   33 o   7.7244   2.0019   0.4834   0.4161   0.2349   0.5965   0.7190   0.5807   6.8999   2.7886   8.5490   2.8730 -1.649089 4.003756 
1 1 1    0   33   34 o   38.080   0.6347   14.536   0.4823   14.889   0.7099   14.233   0.6573   38.504   0.9218   37.655   0.8727 0.8495140 1.269402 
1 1 1    0   33   35 o   51.426   0.5505   26.541   0.5661   26.282   0.8070   26.792   0.7944   51.177   0.7884   51.676   0.7686 -0.4984207 1.101054 
1 1 1    0   33   36 o   25.085   0.7576   6.3388   0.3732   6.3435   0.5861   6.3356   0.4840   25.075   1.1687   25.095   0.9643 -0.1974487E-01 1.515133 
1 1 1    0   33   37 o   11.660   1.4215   1.4628   0.3151   1.1469   0.4674   1.7260   0.4267   10.312   2.3221   13.008   1.6401 -2.695953 2.842939 
1 1 1    0   33   38 o   23.442   0.6928   5.4744   0.3216   5.9875   0.4984   5.1083   0.4210   24.363   1.0228   22.520   0.9348 1.843679 1.385655 
1 1 1    0   33   39 o   26.974   0.5820   7.3133   0.3136   7.4941   0.4572   7.1528   0.4309   27.286   0.8378   26.663   0.8080 0.6224537 1.163957 
1 1 1    0   33   40 o   10.132   1.2831   1.0951   0.2512   0.9300   0.3658   1.2423   0.3455   9.2674   2.0292   10.997   1.5710 -1.729689 2.566218 
1 1 1    0   33   41 o   25.446   0.5917   6.5542   0.2974   6.6713   0.3931   6.3974   0.4548   25.731   0.7639   25.160   0.9038 0.5716286 1.183397 
1 1 1    0   33   42 o   5.1455   1.4993   0.1157   0.2491   0.0856   0.3397   0.1508   0.3663   4.9506   2.0642   5.3404   2.1750 -0.3897491 2.998563 
1 1 1    0   33   43 o   15.560   0.8122   2.4737   0.2527   2.4906   0.3624   2.4577   0.3525   15.608   1.1608   15.511   1.1363 0.9637070E-01 1.624411 
1 1 1    0   33   44 o   4.9507   1.4188   0.1407   0.2184   0.1203   0.2976   0.1645   0.3214   4.7935   1.9578   5.1078   2.0541 -0.3142610 2.837640 
1 1 1    0   33   45 o   7.4627   1.3896   0.6295   0.2114   0.7022   0.2894   0.5464   0.3095   7.9412   1.8543   6.9841   2.0701 0.9571548 2.779135 
1 1 1    0   33   46 o   3.8427   1.2364  -0.1510   0.2091  -0.2483   0.2822  -0.0325   0.3115   3.4343   1.6114   4.2512   1.8757 -0.8168738 2.472878 
1 1 1    0   33   47 o   5.2351   1.3464   0.2709   0.1858   0.3529   0.2578   0.1824   0.2679   5.6763   1.9144   4.7940   1.8939 0.8822622 2.692864 
1 1 1    0   33   48 o   12.472   0.6494   1.6012   0.1617   1.5340   0.2214   1.6783   0.2369   12.196   0.9075   12.748   0.9292 -0.5512981 1.298823 
1 1 1    0   33   49 o   14.790   0.4980   2.2146   0.1465   2.0178   0.1955   2.4667   0.2213   14.052   0.6958   15.529   0.7126 -1.476410 0.9959240 
1 1 1    0   33   50 o   9.7594   0.6760   0.9923   0.1312   0.9474   0.1747   1.0504   0.1985   9.5254   0.9170   9.9933   0.9934 -0.4678707 1.351917 
1 1 1    0   33   51 o   8.6031   0.6994   0.7641   0.1185   0.6123   0.1554   0.9753   0.1833   7.5897   1.0236   9.6166   0.9533 -2.026828 1.398776 
1 1 1    0   33   52 o   3.4300   0.9986   0.0752   0.1103   0.0812   0.1484   0.0676   0.1649   3.4114   1.3859   3.4485   1.4381 -0.3709817E-01 1.997239 
1 1 1    0   33   53 o   4.3544   0.9770   0.2235   0.0979   0.2750   0.1353   0.1670   0.1417   4.8036   1.3518   3.9052   1.4109 0.8984320 1.953981 
1 1 1    0   33   54 o   3.2886   0.9364   0.0931   0.0946   0.0917   0.1310   0.0947   0.1367   3.2631   1.3117   3.3140   1.3368 -0.5090451E-01 1.872856 
1 1 1    0   33   55 o   2.7449   0.8686  -0.0074   0.0990   0.0269   0.1378  -0.0440   0.1423   2.8833   1.2606   2.6066   1.1952 0.2767298 1.737169 
1 1 1    0   33   56 o   10.186   0.4659   1.0964   0.0930   1.0789   0.1460   1.1084   0.1206   10.062   0.7255   10.310   0.5848 -0.2486095 0.9318497 
1 1 1    0   33   57 f   4.7209   0.7825   0.2543   0.0732   0.1789   0.0953   0.3627   0.1142   3.8599   1.1497   5.5820   1.0617 -1.722136 1.564940 
1 1 1    0   33   58 o   2.6919   0.8225   0.0145   0.0840  -0.0483   0.1221   0.0709   0.1157   2.4029   1.1042   2.9810   1.2195 -0.5781004 1.645085 
1 1 1    0   33   59 o   2.1511   0.7000  -0.0466   0.0694  -0.0641   0.1033  -0.0323   0.0936   2.1346   0.9943   2.1676   0.9857 -0.3299069E-01 1.400034 
1 1 1    0   33   60 o   2.5608   0.7624   0.0243   0.0677  -0.0163   0.0919   0.0724   0.1000   2.2318   0.9988   2.8898   1.1521 -0.6579754 1.524763 
1 1 1    0   33   61 f   3.6279   0.7736   0.1551   0.0607   0.1459   0.0840   0.1652   0.0879   3.5242   1.0853   3.7315   1.1026 -0.2073002 1.547124 
1 1 1    0   33   62 o   3.1545   0.7042   0.1159   0.0525   0.0610   0.0850   0.1498   0.0668   2.6922   1.0657   3.6167   0.9208 -0.9244952 1.408402 
1 1 1    0   33   63 o   2.1351   0.6550   0.0049   0.0515  -0.0053   0.0798   0.0121   0.0673   2.1526   0.9495   2.1177   0.9026 0.3483963E-01 1.310086 
1 1 1    0   33   64 o   2.2135   0.6172   0.0324   0.0423   0.0613   0.0563  -0.0052   0.0641   2.4812   0.8901   1.9459   0.8553 0.5352857 1.234431 
1 1 1    0   34    0 o   60.621   1.0820   36.860   1.8527   36.860   1.8527   36.860   1.8527   60.621   1.5302   60.621   1.5302 0.000000 0.000000 
1 1 1    0   34    1 o   16.942   2.4821   3.0002   0.8134   2.7038   1.1225   3.3280   1.1803   16.031   3.5908   17.853   3.4278 -1.821413 4.964192 
1 1 1    0   34    2 o   23.242   1.9306   5.4336   0.8968   5.2180   1.2427   5.6680   1.2955   22.761   2.7299   23.722   2.7306 -0.9610672 3.861190 
1 1 1    0   34    3 o   96.976   0.8877   94.084   1.7186   92.529   2.3534   95.861   2.5158   96.122   1.2242   97.830   1.2858 -1.707970 1.775348 
1 1 1    0   34    4 o   59.306   0.9936   35.285   1.1640   35.537   1.5339   34.944   1.7873   59.564   1.2876   59.047   1.5135 0.5171585 1.987119 
1 1 1    0   34    5 f   82.233   0.8468   67.713   1.3922   67.513   1.9417   67.925   1.9973   82.109   1.1824   82.356   1.2126 -0.2472534 1.693624 
1 1 1    0   34    6 o  102.139   0.8647  104.482   1.7622  104.487   2.4097  104.477   2.5836  102.147   1.1795  102.131   1.2648 0.1575470E-01 1.729486 
1 1 1    0   34    7 f   43.637   1.1981   19.105   1.0448   18.920   1.5034   19.279   1.4530   43.429   1.7309   43.846   1.6570 -0.4164009 2.396160 
1 1 1    0   34    8 o  127.931   0.8523  163.914   2.1806  163.659   3.0778  164.172   3.0899  127.831   1.2039  128.031   1.2067 -0.1995850 1.704545 
1 1 1    0   34    9 o   21.947   1.7157   4.8463   0.7530   4.9664   1.0732   4.7300   1.0568   22.215   2.4155   21.679   2.4373 0.5364513 3.431467 
1 1 1    0   34   10 o   77.364   0.7457   59.914   1.1528   60.203   1.6687   59.650   1.5944   77.541   1.0760   77.187   1.0328 0.3534317 1.491498 
1 1 1    0   34   11 o   53.482   0.8411   28.658   0.8994   28.221   1.2819   29.081   1.2620   53.080   1.2076   53.885   1.1711 -0.8054581 1.682145 
1 1 1    0   34   12 o   55.457   0.8120   30.810   0.9004   30.291   1.2803   31.317   1.2665   54.994   1.1640   55.920   1.1324 -0.9254494 1.623966 
1 1 1    0   34   13 o   21.966   1.5924   4.8729   0.6968   4.4737   0.9998   5.2499   0.9716   21.080   2.3715   22.851   2.1259 -1.770533 3.184832 
1 1 1    0   34   14 o   87.454   0.7325   76.573   1.2805   76.882   1.8426   76.285   1.7807   87.622   1.0514   87.285   1.0200 0.3374557 1.464921 
1 1 1    0   34   15 o   35.646   1.0152   12.737   0.7233   12.820   1.0439   12.661   1.0031   35.756   1.4598   35.536   1.4113 0.2201996 2.030486 
1 1 1    0   34   16 o   60.728   0.7386   36.943   0.8967   36.633   1.2837   37.238   1.2530   60.478   1.0613   60.978   1.0275 -0.5000381 1.477143 
1 1 1    0   34   17 o   20.766   1.5889   4.3779   0.6508   3.5305   0.9159   5.2421   0.9249   18.707   2.4482   22.826   2.0260 -4.119699 3.177754 
1 1 1    0   34   18 o   29.465   1.1304   8.7307   0.6650   8.3117   0.9512   9.1314   0.9302   28.768   1.6531   30.162   1.5421 -1.393555 2.260707 
1 1 1    0   34   19 o   88.519   0.6885   78.489   1.2187   77.347   1.7273   79.621   1.7197   87.877   0.9828   89.162   0.9644 -1.285133 1.376905 
1 1 1    0   34   20 o   37.483   0.8750   14.069   0.6552   14.454   0.9543   13.725   0.9012   37.966   1.2568   37.000   1.2179 0.9664803 1.750058 
1 1 1    0   34   21 o   18.810   1.5463   3.5545   0.5772   4.2092   0.8447   2.9809   0.7907   20.437   2.0666   17.183   2.3007 3.254318 3.092595 
1 1 1    0   34   22 o   30.384   0.9884   9.2652   0.6001   9.3084   0.8684   9.2257   0.8301   30.449   1.4260   30.318   1.3690 0.1308746 1.976794 
1 1 1    0   34   23 o   38.022   0.8190   14.501   0.6222   14.459   0.8995   14.539   0.8615   37.967   1.1846   38.078   1.1312 -0.1107903 1.637944 
1 1 1    0   34   24 o   50.947   0.6775   26.017   0.6900   25.875   0.9912   26.151   0.9610   50.810   0.9754   51.083   0.9406 -0.2736893 1.355039 
1 1 1    0   34   25 o   26.974   0.9951   7.3215   0.5357   7.1863   0.7787   7.4431   0.7382   26.732   1.4564   27.216   1.3562 -0.4836235 1.990102 
1 1 1    0   34   26 o   30.643   0.8813   9.4049   0.5380   9.7252   0.8021   9.1428   0.7254   31.111   1.2890   30.175   1.2021 0.9365120 1.762552 
1 1 1    0   34   27 o   35.890   0.7515   12.950   0.5379   12.534   0.7833   13.321   0.7398   35.338   1.1083   36.442   1.0151 -1.103951 1.502916 
1 1 1    0   34   28 o   28.918   0.8361   8.3913   0.4827   8.5449   0.7076   8.2578   0.6600   29.162   1.2133   28.674   1.1509 0.4872761 1.672275 
1 1 1    0   34   29 o   12.307   1.8342   1.6104   0.4378   1.8463   0.6235   1.3810   0.6150   13.242   2.4463   11.372   2.7335 1.869240 3.668315 
1 1 1    0   34   30 o   17.255   1.2197   3.0335   0.4184   2.7531   0.6051   3.2903   0.5791   16.472   1.8368   18.038   1.6053 -1.566275 2.439404 
1 1 1    0   34   31 o   20.491   0.9905   4.2387   0.4049   4.2434   0.5941   4.2347   0.5534   20.495   1.4493   20.487   1.3505 0.7440567E-02 1.981007 
1 1 1    0   34   32 o   31.302   0.6703   9.8688   0.4186   9.3741   0.6033   10.328   0.5812   30.538   0.9878   32.067   0.9062 -1.528849 1.340530 
1 1 1    0   34   33 o   11.840   1.7096   1.4841   0.3980   1.1723   0.5566   1.8102   0.5692   10.409   2.6629   13.271   2.1446 -2.861688 3.419139 
1 1 1    0   34   34 o   16.146   1.2069   2.6717   0.3855   2.2056   0.5403   3.1551   0.5502   14.679   1.8405   17.614   1.5619 -2.934715 2.413852 
1 1 1    0   34   35 f   11.193   1.6630   1.3357   0.3680   1.6539   0.5273   1.0336   0.5138   12.647   2.0846   9.7394   2.5917 2.907997 3.325990 
1 1 1    0   34   36 o   32.240   0.6173   10.458   0.3942   10.429   0.5222   10.495   0.6011   32.203   0.8107   32.276   0.9311 -0.7259750E-01 1.234645 
1 1 1    0   34   37 o   14.353   1.0584   2.1413   0.2963   1.9127   0.4579   2.3060   0.3886   13.643   1.6782   15.064   1.2900 -1.420183 2.116734 
1 1 1    0   34   38 o   8.7655   1.4571   0.8514   0.2534   0.6503   0.3735   1.0228   0.3450   7.7476   2.2674   9.7834   1.8308 -2.035757 2.914276 
1 1 1    0   34   39 o   10.601   1.2384   1.2192   0.2489   0.9667   0.3704   1.4270   0.3361   9.4138   2.0254   11.788   1.4256 -2.373957 2.476843 
1 1 1    0   34   40 o   11.150   1.2015   1.2687   0.2641   1.1434   0.3401   1.4588   0.4190   10.493   1.6207   11.808   1.7743 -1.315443 2.403058 
1 1 1    0   34   41 o   10.139   1.1598   1.0701   0.2338   1.0354   0.3123   1.1143   0.3527   9.9720   1.5660   10.305   1.7112 -0.3331842 2.319561 
1 1 1    0   34   42 o   5.7426   1.5430   0.2668   0.2437   0.3956   0.3775   0.1748   0.3192   6.3456   2.3019   5.1397   2.0553 1.205897 3.085943 
1 1 1    0   34   43 o   4.3299   1.3190   0.0020   0.2103   0.0953   0.2916  -0.0991   0.3034   4.6321   1.9208   4.0277   1.8083 0.6043644 2.638070 
1 1 1    0   34   44 o   5.4805   1.3666   0.3067   0.1879   0.3587   0.2590   0.2489   0.2731   5.7659   1.9187   5.1951   1.9467 0.5707626 2.733287 
1 1 1    0   34   45 o   9.4606   1.0953   0.8962   0.1948   0.6734   0.2395   1.3312   0.3347   7.7783   1.5947   11.143   1.5017 -3.364616 2.190506 
1 1 1    0   34   46 o   13.299   0.6197   1.8343   0.1628   1.9412   0.2181   1.6999   0.2446   13.774   0.7919   12.824   0.9535 0.9496212 1.239480 
1 1 1    0   34   47 o   8.6225   0.8749   0.7783   0.1494   0.6614   0.1968   0.9372   0.2295   7.8672   1.2507   9.3778   1.2237 -1.510621 1.749795 
1 1 1    0   34   48 o   5.3401   1.0823   0.3330   0.1341   0.4864   0.1798   0.1411   0.2012   6.5450   1.4141   4.1352   1.6388 2.409885 2.164537 
1 1 1    0   34   49 o   13.497   0.4465   1.8438   0.1197   1.7014   0.1583   2.0340   0.1829   12.903   0.6134   14.090   0.6491 -1.187033 0.8930948 
1 1 1    0   34   50 o   14.593   0.3782   2.1486   0.1090   2.0462   0.1417   2.2967   0.1704   14.189   0.4994   14.997   0.5682 -0.8077307 0.7564878 
1 1 1    0   34   51 o   6.0713   0.8331   0.4080   0.0988   0.3264   0.1323   0.5109   0.1486   5.3012   1.2638   6.8414   1.0859 -1.540286 1.666264 
1 1 1    0   34   52 o   8.8358   0.4744   0.8201   0.0818   0.8430   0.1058   0.7860   0.1290   9.0340   0.5858   8.6376   0.7465 0.3963842 0.9488975 
1 1 1    0   34   53 o   3.2531   0.8679   0.1004   0.0825   0.1715   0.1133   0.0202   0.1203   3.7821   1.2688   2.7241   1.1844 1.057988 1.735751 
1 1 1    0   34   54 o   8.9309   0.4171   0.8092   0.0734   0.6592   0.0956   1.0250   0.1146   7.9418   0.6017   9.9200   0.5777 -1.978160 0.8341321 
1 1 1    0   34   55 o   2.7129   0.7843   0.0467   0.0695   0.0892   0.0973   0.0025   0.0994   3.0058   1.1524   2.4199   1.0642 0.5859251 1.568609 
1 1 1    0   34   56 f   2.7803   0.7776   0.0608   0.0647   0.0288   0.0871   0.1002   0.0967   2.4628   1.0371   3.0979   1.1588 -0.6351047 1.555142 
1 1 1    0   34   57 o   2.8792   0.7893   0.0715   0.0659   0.1133   0.0978   0.0369   0.0891   3.2183   1.1715   2.5401   1.0581 0.6781301 1.578599 
1 1 1    0   34   58 o   2.1373   0.6690  -0.0113   0.0562  -0.0300   0.0747   0.0131   0.0855   1.9369   0.8806   2.3378   1.0073 -0.4009329 1.337950 
1 1 1    0   34   59 o   2.4768   0.7564   0.0149   0.0690  -0.0053   0.0998   0.0334   0.0955   2.3798   1.0543   2.5737   1.0848 -0.1938345 1.512749 
1 1 1    0   34   60 o   2.6118   0.7533   0.0423   0.0635   0.0800   0.0912   0.0070   0.0884   2.8937   1.1141   2.3299   1.0142 0.5638099 1.506610 
1 1 1    0   34   61 o   2.7113   0.7251   0.0373   0.0629  -0.0645   0.0884   0.1414   0.0894   1.9488   0.9122   3.4738   1.1275 -1.525033 1.450258 
1 1 1    0   34   62 o   2.8465   0.6786   0.0874   0.0456   0.0785   0.0612   0.0985   0.0684   2.7156   0.9327   2.9773   0.9859 -0.2617056 1.357136 
1 1 1    0   34   63 o   2.1563   0.6986  -0.0473   0.0694  -0.1010   0.1041  -0.0044   0.0931   1.9992   0.9523   2.3134   1.0224 -0.3141552 1.397211 
1 1 1    0   35    0 o   21.171   1.8760   4.5454   1.1368   4.5454   1.1368   4.5454   1.1368   21.171   2.6531   21.171   2.6531 0.000000 0.000000 
1 1 1    0   35    1 o   38.456   1.2373   14.965   0.9372   14.079   1.4323   15.628   1.2394   37.439   1.9128   39.473   1.5700 -2.034630 2.474631 
1 1 1    0   35    2 o   66.826   0.9200   44.756   1.2260   44.663   1.8035   44.837   1.6717   66.756   1.3508   66.897   1.2495 -0.1408463 1.840078 
1 1 1    0   35    3 f   83.415   0.8360   69.832   1.3886   68.188   2.0492   71.228   1.8882   82.498   1.2420   84.332   1.1195 -1.833443 1.672052 
1 1 1    0   35    4 o   64.280   0.9169   41.455   1.1773   43.283   1.6521   39.569   1.6782   65.725   1.2568   62.834   1.3354 2.891087 1.833820 
1 1 1    0   35    5 o   84.493   0.7496   71.439   1.2662   73.265   1.8236   69.738   1.7595   85.534   1.0660   83.451   1.0542 2.082787 1.499225 
1 1 1    0   35    6 f   69.573   0.7766   48.436   1.0795   49.354   1.5699   47.612   1.4866   70.196   1.1183   68.950   1.0780 1.245995 1.553271 
1 1 1    0   35    7 o  109.342   0.7710  119.751   1.6860  120.624   2.3771  118.867   2.3917  109.745   1.0830  108.940   1.0977 0.8045883 1.542054 
1 1 1    0   35    8 o   56.426   0.7971   31.856   0.8986   31.115   1.2381   32.681   1.3062   55.734   1.1107   57.117   1.1435 -1.383030 1.594141 
1 1 1    0   35    9 o   28.799   1.2710   8.2818   0.7257   6.8650   0.9885   9.9384   1.0689   26.136   1.8911   31.462   1.6987 -5.326090 2.542041 
1 1 1    0   35   10 o  106.166   0.7728  112.886   1.6365  112.626   2.2323  113.188   2.4061  106.040   1.0526  106.291   1.1318 -0.2512589 1.545627 
1 1 1    0   35   11 o   39.838   0.9441   15.913   0.7520   15.880   1.0498   15.947   1.0778   39.797   1.3189   39.879   1.3513 -0.8187866E-01 1.888293 
1 1 1    0   35   12 o   45.936   0.8438   21.139   0.7750   20.731   1.0809   21.571   1.1117   45.480   1.1884   46.392   1.1982 -0.9115601 1.687552 
1 1 1    0   35   13 o   22.157   1.4507   4.9221   0.6415   5.3213   0.9438   4.5792   0.8746   22.989   2.0526   21.326   2.0506 1.663025 2.901411 
1 1 1    0   35   14 o   12.813   2.2708   1.7314   0.5853   2.0614   0.8373   1.4162   0.8183   13.978   3.0783   11.649   3.3391 2.328369 4.541533 
1 1 1    0   35   15 o   12.292   2.2091   1.5815   0.5784   0.8068   0.8157   2.3649   0.8203   9.5469   3.3917   15.037   2.8315 -5.489947 4.418249 
1 1 1    0   35   16 o   28.097   1.0709   7.9363   0.6006   7.3608   0.8488   8.5134   0.8500   27.071   1.5676   29.122   1.4593 -2.051004 2.141778 
1 1 1    0   35   17 o   47.732   0.7320   22.821   0.6987   22.296   0.9774   23.369   0.9992   47.170   1.0361   48.293   1.0345 -1.122559 1.464090 
1 1 1    0   35   18 o   36.882   0.8491   13.637   0.6262   13.992   0.8967   13.299   0.8749   37.351   1.2003   36.414   1.2013 0.9361687 1.698196 
1 1 1    0   35   19 o   56.177   0.6592   31.618   0.7405   30.816   1.0430   32.433   1.0514   55.458   0.9404   56.896   0.9240 -1.437878 1.318365 
1 1 1    0   35   20 o   33.402   0.8598   11.210   0.5737   10.695   0.8169   11.710   0.8059   32.642   1.2513   34.162   1.1795 -1.520554 1.719535 
1 1 1    0   35   21 o   15.300   1.6331   2.3722   0.4996   2.4354   0.7173   2.3127   0.6961   15.497   2.3144   15.102   2.3047 0.3943281 3.266178 
1 1 1    0   35   22 o   6.5657   1.9928  -0.1283   0.4863   0.2623   0.7021  -0.4886   0.6743   7.4807   3.0246   5.6508   2.5957 1.829985 3.985676 
1 1 1    0   35   23 o   26.619   0.9496   7.1145   0.5049   7.6678   0.7270   6.5993   0.7016   27.620   1.3161   25.618   1.3693 2.001839 1.899290 
1 1 1    0   35   24 o   29.060   0.8531   8.4825   0.4957   8.5257   0.7094   8.4412   0.6930   29.131   1.2175   28.989   1.1953 0.1421509 1.706234 
1 1 1    0   35   25 o   9.8796   2.0634   1.0214   0.4394   0.8513   0.6298   1.1827   0.6133   9.2091   2.9919   10.550   2.8424 -1.341140 4.126783 
1 1 1    0   35   26 o   11.252   1.8188   1.3529   0.4175   0.8511   0.6019   1.8180   0.5794   9.1413   2.9206   13.362   2.1682 -4.220809 3.637500 
1 1 1    0   35   27 o   7.1883   1.9597   0.3530   0.4009   0.4920   0.5799   0.2257   0.5549   7.6887   2.8456   6.6879   2.6951 1.000813 3.919305 
1 1 1    0   35   28 o   30.224   0.7222   9.1840   0.4364   9.0631   0.6229   9.3005   0.6116   30.026   1.0372   30.422   1.0052 -0.3956108 1.444359 
1 1 1    0   35   29 o   31.401   0.6803   9.8928   0.4268   9.3050   0.5916   10.531   0.6164   30.428   0.9721   32.374   0.9520 -1.945845 1.360568 
1 1 1    0   35   30 o   37.823   0.5701   14.357   0.4310   14.468   0.6211   14.255   0.5985   37.961   0.8181   37.685   0.7940 0.2755470 1.140101 
1 1 1    0   35   31 o   18.476   0.9319   3.4581   0.3436   3.3833   0.5001   3.5249   0.4728   18.279   1.3680   18.674   1.2660 -0.3951416 1.863894 
1 1 1    0   35   32 o   14.174   1.1242   2.0457   0.3180   2.0738   0.4662   2.0213   0.4350   14.257   1.6348   14.091   1.5435 0.1664038 2.248327 
1 1 1    0   35   33 o   7.9268   1.7185   0.6653   0.2981   0.6362   0.4307   0.6920   0.4129   7.7975   2.4686   8.0560   2.3915 -0.2585411 3.437010 
1 1 1    0   35   34 o   16.102   0.8953   2.6260   0.2880   2.7342   0.4200   2.5300   0.3957   16.412   1.2794   15.792   1.2528 0.6199579 1.790624 
1 1 1    0   35   35 o   5.3289   1.5467   0.0693   0.2713   0.2935   0.4071  -0.1100   0.3640   6.1489   2.3570   4.5089   2.0036 1.639989 3.093490 
1 1 1    0   35   36 o   13.329   1.0716   1.7772   0.2804   2.0914   0.4524   1.5811   0.3574   14.242   1.5882   12.417   1.4391 1.825356 2.143240 
1 1 1    0   35   37 o   26.305   0.6360   6.9863   0.3343   7.2506   0.4848   6.7467   0.4616   26.776   0.9052   25.833   0.8935 0.9436665 1.271921 
1 1 1    0   35   38 o   31.205   0.5743   9.8444   0.3581   9.5293   0.5118   10.146   0.5011   30.708   0.8334   31.703   0.7903 -0.9954071 1.148548 
1 1 1    0   35   39 o   13.948   0.9982   2.0388   0.2742   2.2290   0.3698   1.8062   0.4088   14.729   1.2552   13.166   1.5525 1.563359 1.996425 
1 1 1    0   35   40 f   6.7317   1.5678   0.4166   0.2559   0.1744   0.3297   0.7830   0.4056   5.1867   2.0828   8.2768   2.3439 -3.090171 3.135539 
1 1 1    0   35   41 o   19.483   0.5809   3.8569   0.2259   3.9128   0.3117   3.7949   0.3280   19.642   0.7934   19.325   0.8487 0.3176823 1.161773 
1 1 1    0   35   42 o   8.8199   1.0809   0.8255   0.1850   0.6917   0.2461   0.9995   0.2806   7.9179   1.6098   9.7220   1.4430 -1.804054 2.161816 
1 1 1    0   35   43 o   9.1825   0.9729   0.8915   0.1784   0.8346   0.2442   0.9566   0.2612   8.8693   1.3767   9.4958   1.3752 -0.6265192 1.945844 
1 1 1    0   35   44 o   10.133   0.8882   1.0737   0.1710   1.0454   0.2104   1.1288   0.2936   10.022   1.0495   10.243   1.4333 -0.2200851 1.776480 
1 1 1    0   35   45 o   5.9715   1.1825   0.4068   0.1468   0.3444   0.1963   0.4860   0.2211   5.4827   1.6533   6.4603   1.6911 -0.9775796 2.365062 
1 1 1    0   35   46 o   7.8866   0.8720   0.6619   0.1368   0.5927   0.1823   0.7510   0.2068   7.4227   1.2281   8.3505   1.2383 -0.9278407 1.744010 
1 1 1    0   35   47 o   4.0283   1.0684   0.1465   0.1230   0.2362   0.1666   0.0389   0.1824   4.5868   1.5390   3.4698   1.4824 1.117051 2.136804 
1 1 1    0   35   48 o   5.2759   1.0465   0.3252   0.1147   0.2883   0.1549   0.3701   0.1708   4.9621   1.4626   5.5896   1.4971 -0.6274576 2.092975 
1 1 1    0   35   49 o   4.5785   0.9672   0.2253   0.1020   0.1087   0.1352   0.3798   0.1556   3.4856   1.3532   5.6714   1.3823 -2.185802 1.934442 
1 1 1    0   35   50 o   5.9789   0.7787   0.4020   0.0901   0.4034   0.1195   0.4002   0.1371   6.0896   0.9809   5.8682   1.2096 0.2214341 1.557312 
1 1 1    0   35   51 o   2.7124   0.8334   0.0028   0.0878   0.0715   0.1208  -0.0742   0.1278   3.0482   1.2465   2.3766   1.1065 0.6715670 1.666811 
1 1 1    0   35   52 o   3.0489   0.8594   0.0836   0.0781   0.0741   0.1040   0.0960   0.1184   2.9288   1.1725   3.1691   1.2567 -0.2403169 1.718729 
1 1 1    0   35   53 o   5.7083   0.6660   0.3662   0.0741   0.3854   0.1030   0.3456   0.1066   5.9354   0.8680   5.4811   1.0102 0.4543118 1.331927 
1 1 1    0   35   54 o   2.8283   0.8023   0.0657   0.0692   0.0534   0.0969   0.0786   0.0990   2.7259   1.1157   2.9306   1.1533 -0.2047958 1.604634 
1 1 1    0   35   55 o   2.6585   0.7593   0.0493   0.0635   0.0185   0.0884   0.0821   0.0913   2.4045   1.0298   2.9125   1.1162 -0.5079465 1.518696 
1 1 1    0   35   56 o   3.8688   0.6863   0.1774   0.0537   0.2097   0.0715   0.1356   0.0814   4.3259   0.8573   3.4116   1.0720 0.9143054 1.372629 
1 1 1    0   35   57 o   6.0697   0.4366   0.3983   0.0511   0.3104   0.0767   0.4682   0.0685   5.4043   0.7099   6.7351   0.5084 -1.330838 0.8731832 
1 1 1    0   35   58 o   2.0947   0.6552  -0.0081   0.0542   0.0080   0.0710  -0.0306   0.0839   2.1326   0.9184   2.0567   0.9347 0.7585692E-01 1.310347 
1 1 1    0   35   59 f   2.1008   0.6513  -0.0099   0.0539   0.0270   0.0757  -0.0479   0.0767   2.3319   0.9735   1.8698   0.8654 0.4621425 1.302546 
1 1 1    0   35   60 o   2.0732   0.6248   0.0100   0.0457  -0.0028   0.0640   0.0233   0.0654   1.9613   0.8584   2.1852   0.9080 -0.2239075 1.249515 
1 1 1    0   35   61 o   2.5919   0.6157   0.0650   0.0432  -0.0031   0.0662   0.1154   0.0570   1.9901   0.8719   3.1937   0.8695 -1.203605 1.231337 
1 1 1    0   36    0 o   7.8962   3.1576   0.8595   1.0690   0.8595   1.0690   0.8595   1.0690   7.8962   4.4655   7.8962   4.4655 0.000000 0.000000 
1 1 1    0   36    1 o   34.670   1.1002   12.070   0.7623   12.024   1.0977   12.113   1.0596   34.603   1.5861   34.737   1.5252 -0.1335106 2.200400 
1 1 1    0   36    2 o   26.095   1.4431   6.8404   0.7519   7.1339   1.1025   6.5851   1.0281   26.614   2.0713   25.575   2.0100 1.038925 2.886270 
1 1 1    0   36    3 o   46.797   0.8692   21.978   0.8125   23.042   1.1440   20.894   1.1542   47.945   1.1931   45.649   1.2643 2.296219 1.738326 
1 1 1    0   36    4 o   22.185   1.5793   4.9693   0.6982   5.4975   0.9943   4.4555   0.9807   23.357   2.1285   21.012   2.3336 2.345833 3.158517 
1 1 1    0   36    5 o   73.251   0.8249   53.584   1.1654   53.045   1.4621   54.523   1.9296   72.769   1.0046   73.732   1.3085 -0.9623947 1.649703 
1 1 1    0   36    6 o   14.104   2.3398   2.0965   0.6505   1.7871   0.8963   2.4408   0.9456   13.001   3.4062   15.208   3.2087 -2.207564 4.679530 
1 1 1    0   36    7 o   27.770   1.2293   7.7517   0.6827   7.6260   0.9596   7.8806   0.9716   27.542   1.7421   27.999   1.7350 -0.4564342 2.458697 
1 1 1    0   36    8 o   39.102   0.9020   15.324   0.7048   15.555   1.0213   15.114   0.9738   39.381   1.2967   38.823   1.2542 0.5577774 1.803986 
1 1 1    0   36    9 o   70.923   0.6904   50.386   0.9793   50.610   1.3910   50.166   1.3789   71.079   0.9785   70.767   0.9742 0.3120193 1.380812 
1 1 1    0   36   10 o   52.582   0.7570   27.708   0.7957   27.715   1.1430   27.702   1.1084   52.586   1.0868   52.578   1.0541 0.8747101E-02 1.514023 
1 1 1    0   36   11 o   20.861   1.4675   4.4019   0.6103   4.1642   0.8832   4.6191   0.8442   20.312   2.1741   21.410   1.9715 -1.098284 2.934927 
1 1 1    0   36   12 o   24.239   1.2532   5.9087   0.6064   6.4170   0.8710   5.4304   0.8449   25.254   1.7244   23.224   1.8189 2.030287 2.506408 
1 1 1    0   36   13 o   27.999   1.1489   7.9720   0.6350   7.2098   0.9492   8.5894   0.8542   26.759   1.7736   29.239   1.4607 -2.480394 2.297706 
1 1 1    0   36   14 o   26.565   1.1050   7.0972   0.5870   7.1256   0.8260   7.0682   0.8344   26.619   1.5515   26.510   1.5737 0.1095028 2.209917 
1 1 1    0   36   15 o   37.840   0.8342   14.367   0.6313   14.298   0.8862   14.439   0.8995   37.748   1.1738   37.932   1.1856 -0.1841278 1.668421 
1 1 1    0   36   16 o   47.533   0.7217   22.673   0.6855   23.196   0.9569   22.121   0.9825   48.100   0.9947   46.966   1.0460 1.134293 1.443483 
1 1 1    0   36   17 o   26.657   1.0372   7.1487   0.5529   7.0248   0.7809   7.2733   0.7831   26.424   1.4775   26.890   1.4561 -0.4657154 2.074420 
1 1 1    0   36   18 o   25.011   1.0513   6.2984   0.5257   6.4266   0.7382   6.1666   0.7487   25.272   1.4605   24.750   1.5125 0.5220070 2.102559 
1 1 1    0   36   19 o   20.231   1.2375   4.1303   0.5007   4.0320   0.7033   4.2313   0.7129   19.986   1.7595   20.476   1.7407 -0.4900055 2.475098 
1 1 1    0   36   20 o   41.905   0.6774   17.613   0.5676   17.517   0.8105   17.707   0.7950   41.791   0.9698   42.020   0.9460 -0.2291641 1.354748 
1 1 1    0   36   21 o   55.727   0.6041   31.132   0.6725   31.137   0.9744   31.127   0.9292   55.728   0.8743   55.726   0.8338 0.2010345E-02 1.208105 
1 1 1    0   36   22 o   44.864   0.6170   20.191   0.5535   19.932   0.7883   20.442   0.7773   44.579   0.8842   45.149   0.8608 -0.5703163 1.233952 
1 1 1    0   36   23 o   9.2650   1.9344   0.8241   0.4188   1.4219   0.6118   0.2972   0.5744   11.524   2.6992   7.0060   2.7715 4.518024 3.868736 
1 1 1    0   36   24 o   9.1023   1.9838   0.8592   0.3968   0.9480   0.5737   0.7777   0.5495   9.4827   2.8200   8.7219   2.7909 0.7607880 3.967561 
1 1 1    0   36   25 o   15.004   1.2870   2.2920   0.3856   2.2149   0.5544   2.3643   0.5368   14.751   1.8791   15.257   1.7590 -0.5058746 2.573930 
1 1 1    0   36   26 o   8.6419   1.8733   0.7779   0.3668   0.5008   0.5408   1.0140   0.4992   7.5637   2.7542   9.7200   2.5398 -2.156293 3.746545 
1 1 1    0   36   27 o   24.249   0.7875   5.9330   0.3811   5.7828   0.5534   6.0685   0.5256   23.950   1.1553   24.548   1.0706 -0.5986805 1.575078 
1 1 1    0   36   28 o   32.518   0.6108   10.641   0.3964   9.8563   0.5601   11.429   0.5611   31.309   0.8945   33.727   0.8318 -2.417820 1.221517 
1 1 1    0   36   29 o   35.217   0.5725   12.455   0.4029   12.252   0.5566   12.679   0.5840   34.918   0.7971   35.516   0.8221 -0.5980873 1.145085 
1 1 1    0   36   30 o   20.629   0.7880   4.2956   0.3249   4.4236   0.4683   4.1767   0.4513   20.924   1.1190   20.334   1.1096 0.5905857 1.575912 
1 1 1    0   36   31 o   20.294   0.7589   4.1679   0.3075   4.0172   0.4428   4.3083   0.4273   19.932   1.1108   20.657   1.0344 -0.7248154 1.517809 
1 1 1    0   36   32 o   15.768   0.9197   2.5021   0.2883   2.9054   0.4322   2.1789   0.3870   16.905   1.2785   14.631   1.3224 2.273763 1.839349 
1 1 1    0   36   33 o   14.517   0.9446   2.1713   0.2711   1.9868   0.4040   2.3225   0.3657   13.924   1.4508   15.110   1.2102 -1.186060 1.889267 
1 1 1    0   36   34 o   19.114   0.7326   3.6983   0.2778   3.7643   0.4217   3.6475   0.3694   19.249   1.0953   18.980   0.9731 0.2695866 1.465130 
1 1 1    0   36   35 o   13.921   1.0479   1.9213   0.2780   2.2592   0.4862   1.7572   0.3388   14.743   1.6489   13.098   1.2935 1.644873 2.095737 
1 1 1    0   36   36 o   25.177   0.5412   6.4054   0.2707   6.3437   0.4060   6.4547   0.3631   25.054   0.8103   25.301   0.7176 -0.2470875 1.082361 
1 1 1    0   36   37 o   16.143   0.6885   2.6484   0.2220   2.7074   0.3234   2.5958   0.3053   16.308   0.9917   15.978   0.9554 0.3295937 1.377039 
1 1 1    0   36   38 o   10.305   1.1482   1.0756   0.2247   0.7978   0.2859   1.5238   0.3633   8.5408   1.7344   12.069   1.5051 -3.528001 2.296379 
1 1 1    0   36   39 o   4.2255   1.2422   0.0378   0.1826  -0.1281   0.2655   0.1866   0.2514   3.6474   1.6589   4.8037   1.8495 -1.156354 2.484499 
1 1 1    0   36   40 o   8.8990   1.1793   0.8625   0.2053   0.7639   0.2800   0.9773   0.3020   8.2513   1.7497   9.5468   1.5816 -1.295512 2.358610 
1 1 1    0   36   41 o   9.9267   0.9385   1.0427   0.1862   1.0447   0.2586   1.0405   0.2683   9.9480   1.2997   9.9054   1.3543 0.4255486E-01 1.877022 
1 1 1    0   36   42 o   13.095   0.6229   1.7578   0.1613   1.7172   0.2117   1.8138   0.2489   12.941   0.8180   13.248   0.9395 -0.3069382 1.245719 
1 1 1    0   36   43 o   5.7796   1.2858   0.3895   0.1655   0.4077   0.2388   0.3727   0.2297   5.8927   1.8330   5.6664   1.8035 0.2262473 2.571499 
1 1 1    0   36   44 o   10.933   0.6453   1.2397   0.1403   1.1933   0.1872   1.2992   0.2119   10.719   0.8731   11.146   0.9504 -0.4271460 1.290572 
1 1 1    0   36   45 o   9.1847   0.6801   0.8858   0.1246   0.8531   0.1694   0.9245   0.1841   9.0107   0.9397   9.3587   0.9835 -0.3479633 1.360275 
1 1 1    0   36   46 o   3.1857   0.9873  -0.0255   0.1222  -0.1128   0.1626   0.0877   0.1852   2.6710   1.2453   3.7005   1.5323 -1.029406 1.974550 
1 1 1    0   36   47 o   4.6535   1.0061   0.2384   0.1091   0.1206   0.1469   0.3837   0.1631   3.6319   1.4105   5.6752   1.4350 -2.043320 2.012138 
1 1 1    0   36   48 o   3.6583   0.9683   0.1379   0.0979   0.1802   0.1299   0.0824   0.1489   3.9611   1.3585   3.3555   1.3800 0.6056161 1.936500 
1 1 1    0   36   49 o   5.6666   0.8143   0.3714   0.0887   0.3337   0.1176   0.4211   0.1350   5.3392   1.1349   5.9940   1.1679 -0.6548338 1.628519 
1 1 1    0   36   50 o   2.8169   0.8532   0.0383   0.0853   0.0485   0.1121   0.0243   0.1316   2.8102   1.1795   2.8235   1.2332 -0.1327825E-01 1.706487 
1 1 1    0   36   51 o   2.9372   0.8352   0.0720   0.0762   0.0978   0.1018   0.0390   0.1150   3.1000   1.1814   2.7743   1.1809 0.3256323 1.670414 
1 1 1    0   36   52 o   4.9673   0.7149   0.2843   0.0682   0.2776   0.0908   0.2929   0.1033   4.9358   0.9543   4.9987   1.0647 -0.6287432E-01 1.429819 
1 1 1    0   36   53 o   6.0655   0.5324   0.3874   0.0634   0.3618   0.0810   0.4276   0.1016   5.8427   0.6933   6.2883   0.8081 -0.4455242 1.064758 
1 1 1    0   36   54 o   2.4350   0.7234   0.0266   0.0604   0.0503   0.0824  -0.0010   0.0889   2.5836   1.0398   2.2865   1.0059 0.2970736 1.446729 
1 1 1    0   36   55 o   2.5499   0.7114   0.0521   0.0539   0.0672   0.0761   0.0368   0.0764   2.6818   1.0215   2.4179   0.9905 0.2639112 1.422899 
1 1 1    0   36   56 o   3.7610   0.6318   0.1607   0.0475   0.1193   0.0661   0.2049   0.0683   3.2312   0.9565   4.2909   0.8258 -1.059662 1.263672 
1 1 1    0   36   57 o   3.6636   0.6392   0.1512   0.0459   0.1424   0.0594   0.1644   0.0725   3.5534   0.8465   3.7738   0.9581 -0.2204332 1.278436 
1 1 1    0   36   58 o   2.1473   0.6305   0.0194   0.0442   0.0048   0.0578   0.0399   0.0685   1.9302   0.8300   2.3645   0.9493 -0.4343462 1.260961 
1 1 1    0   36   59 o   1.8671   0.5868  -0.0149   0.0445   0.0029   0.0628  -0.0329   0.0631   1.9855   0.8594   1.7487   0.7994 0.2367662 1.173692 
1 1 1    0   36   60 o   2.1616   0.6609   0.0048   0.0531  -0.0259   0.0814   0.0275   0.0700   2.0498   0.9276   2.2735   0.9418 -0.2236748 1.321895 
1 1 1    0   37    0 o   50.791   0.7158   25.858   1.0273   25.858   1.0273   25.858   1.0273   50.791   1.0122   50.791   1.0122 0.000000 0.000000 
1 1 1    0   37    1 o   22.678   1.3270   5.1706   0.6009   5.5929   0.8738   4.7917   0.8277   23.556   1.8547   21.800   1.8984 1.756575 2.653971 
1 1 1    0   37    2 o   29.428   1.0351   8.6865   0.6081   9.4648   0.8793   7.9733   0.8418   30.692   1.4325   28.164   1.4944 2.527771 2.070123 
1 1 1    0   37    3 o   31.070   0.9847   9.6983   0.6114   9.2383   0.8608   10.167   0.8687   30.323   1.4194   31.816   1.3652 -1.492926 1.969338 
1 1 1    0   37    4 o   33.406   0.9959   11.227   0.6639   11.468   0.9150   10.960   0.9648   33.791   1.3538   33.021   1.4609 0.7697144 1.991779 
1 1 1    0   37    5 o   32.933   1.0189   10.900   0.6686   10.893   0.9070   10.908   0.9893   32.928   1.3773   32.937   1.5018 -0.9246826E-02 2.037728 
1 1 1    0   37    6 o   33.846   1.0653   11.261   0.7017   10.471   0.8822   12.620   1.1578   32.285   1.3663   35.407   1.6350 -3.122505 2.130673 
1 1 1    0   37    7 o   54.490   0.7207   29.786   0.7850   30.484   1.1011   29.065   1.1195   55.142   0.9984   53.838   1.0397 1.304363 1.441487 
1 1 1    0   37    8 o   36.430   0.8817   13.334   0.6420   13.724   0.9016   12.934   0.9143   36.973   1.2192   35.887   1.2739 1.086369 1.763316 
1 1 1    0   37    9 o   26.300   1.1117   6.9641   0.5847   7.0641   0.8248   6.8631   0.8290   26.492   1.5567   26.109   1.5876 0.3830128 2.223472 
1 1 1    0   37   10 o   17.461   1.5890   3.1071   0.5494   3.6291   0.7813   2.5962   0.7729   18.938   2.0627   15.983   2.4178 2.955193 3.178068 
1 1 1    0   37   11 o   42.468   0.7545   18.094   0.6408   17.729   0.9036   18.464   0.9089   42.036   1.0748   42.901   1.0593 -0.8652725 1.509055 
1 1 1    0   37   12 o   42.777   0.6972   18.335   0.5962   19.065   0.8571   17.650   0.8298   43.602   0.9829   41.952   0.9890 1.649490 1.394328 
1 1 1    0   37   13 f   29.508   0.9015   8.7583   0.5313   8.5701   0.7669   8.9320   0.7368   29.199   1.3133   29.818   1.2355 -0.6189880 1.803092 
1 1 1    0   37   14 f   34.843   0.7688   12.185   0.5358   12.099   0.7565   12.271   0.7589   34.719   1.0894   34.966   1.0852 -0.2466393 1.537697 
1 1 1    0   37   15 o   23.411   1.0911   5.5353   0.5097   5.2650   0.7340   5.7870   0.7083   22.850   1.6060   23.972   1.4775 -1.121214 2.182249 
1 1 1    0   37   16 o   62.403   0.6220   39.047   0.7761   39.133   1.0852   38.958   1.1103   62.475   0.8685   62.331   0.8907 0.1437759 1.244037 
1 1 1    0   37   17 o   8.7455   2.1041   0.6774   0.4609   1.0941   0.6670   0.2966   0.6376   10.206   3.0419   7.2849   2.9079 2.921201 4.208199 
1 1 1    0   37   18 o   22.973   1.0352   5.3555   0.4727   4.8241   0.6816   5.8481   0.6563   21.855   1.5593   24.091   1.3621 -2.236282 2.070433 
1 1 1    0   37   19 o   21.090   1.0944   4.4918   0.4612   4.7522   0.6623   4.2466   0.6427   21.686   1.5270   20.494   1.5681 1.191936 2.188798 
1 1 1    0   37   20 o   5.1986   1.7055  -0.5210   0.4243  -0.2940   0.6189  -0.7222   0.5827   5.6801   2.5647   4.7170   2.2490 0.9630680 3.411059 
1 1 1    0   37   21 o   28.183   0.7833   7.9999   0.4410   8.1866   0.6142   7.8012   0.6336   28.528   1.0766   27.839   1.1381 0.6891441 1.566564 
1 1 1    0   37   22 o   22.813   0.8956   5.2470   0.4084   5.5036   0.5848   5.0026   0.5706   23.360   1.2517   22.267   1.2813 1.093252 1.791259 
1 1 1    0   37   23 o   20.180   0.9682   4.1152   0.3890   3.6148   0.5404   4.6533   0.5604   18.897   1.4300   21.462   1.3056 -2.565065 1.936301 
1 1 1    0   37   24 f   33.771   0.6220   11.461   0.4201   11.675   0.5991   11.254   0.5892   34.082   0.8789   33.460   0.8805 0.6215210 1.244030 
1 1 1    0   37   25 o   16.270   1.0910   2.6941   0.3548   2.7893   0.5006   2.5980   0.5029   16.564   1.5112   15.975   1.5740 0.5891666 2.182070 
1 1 1    0   37   26 o   16.358   1.0574   2.7244   0.3456   2.6805   0.4969   2.7656   0.4810   16.223   1.5315   16.493   1.4584 -0.2694798 2.114783 
1 1 1    0   37   27 o   20.199   0.8262   4.1275   0.3337   4.0574   0.4721   4.1975   0.4718   20.025   1.1788   20.372   1.1581 -0.3470364 1.652483 
1 1 1    0   37   28 o   27.771   0.6234   7.7711   0.3459   7.6858   0.4985   7.8504   0.4804   27.619   0.9025   27.923   0.8603 -0.3038445 1.246839 
1 1 1    0   37   29 o   11.517   1.3598   1.3935   0.3062   1.5046   0.4407   1.2897   0.4256   12.060   1.8271   10.974   2.0146 1.086181 2.719689 
1 1 1    0   37   30 o   5.4165   1.5749   0.1000   0.2771   0.2693   0.4142  -0.0372   0.3728   6.0626   2.3656   4.7704   2.0798 1.292153 3.149895 
1 1 1    0   37   31 o   19.720   0.7497   3.9600   0.2934   3.8282   0.4388   4.0666   0.3946   19.403   1.1309   20.038   0.9846 -0.6352444 1.499424 
1 1 1    0   37   32 o   9.8343   1.4015   1.0562   0.2640   1.0262   0.4010   1.0791   0.3507   9.6515   2.1342   10.017   1.8173 -0.3656378 2.803069 
1 1 1    0   37   33 o   5.0840   1.4641   0.0701   0.2525  -0.2095   0.3685   0.3174   0.3465   4.2312   1.9333   5.9368   2.1993 -1.705646 2.928203 
1 1 1    0   37   34 o   4.1247   1.3198  -0.1508   0.2319  -0.0896   0.3561  -0.1958   0.3056   4.4483   1.9790   3.8011   1.7467 0.6471512 2.639562 
1 1 1    0   37   35 o   15.069   0.7100   2.3184   0.2137   2.2268   0.3060   2.4056   0.2985   14.768   1.0360   15.369   0.9710 -0.6004715 1.419919 
1 1 1    0   37   36 o   8.5161   1.1331   0.7864   0.1859   0.8261   0.2672   0.7492   0.2587   8.7330   1.5883   8.2991   1.6164 0.4339170 2.266182 
1 1 1    0   37   37 o   7.8721   1.3089   0.6989   0.1999   0.7024   0.2586   0.6938   0.3151   7.9622   1.6764   7.7819   2.0105 0.1803207 2.617737 
1 1 1    0   37   38 o   5.3781   1.2606   0.3106   0.1614   0.2227   0.2377   0.3859   0.2199   4.8832   1.8188   5.8730   1.7459 -0.9898195 2.521173 
1 1 1    0   37   39 o   14.801   0.6153   2.2541   0.1810   2.3108   0.2450   2.1859   0.2687   15.030   0.8149   14.573   0.9221 0.4573793 1.230543 
1 1 1    0   37   40 o   8.9442   0.9147   0.8570   0.1627   0.9102   0.2240   0.7976   0.2368   9.2754   1.2074   8.6131   1.3744 0.6623621 1.829410 
1 1 1    0   37   41 o   4.9614   1.2167   0.2632   0.1479   0.2059   0.1995   0.3330   0.2202   4.5334   1.6707   5.3894   1.7692 -0.8560128 2.433312 
1 1 1    0   37   42 o   3.6159   1.1133   0.0139   0.1516   0.0449   0.2119  -0.0185   0.2168   3.7258   1.5950   3.5060   1.5536 0.2197459 2.226600 
1 1 1    0   37   43 o   3.3200   1.0341  -0.0410   0.1386  -0.1586   0.1909   0.0900   0.2015   2.8043   1.3178   3.8356   1.5940 -1.031244 2.068188 
1 1 1    0   37   44 o   10.563   0.6755   1.1766   0.1421   1.1270   0.1909   1.2383   0.2128   10.334   0.9236   10.793   0.9860 -0.4587698 1.351031 
1 1 1    0   37   45 o   3.3512   1.0076   0.0495   0.1184   0.0753   0.1598   0.0182   0.1762   3.4348   1.4229   3.2675   1.4270 0.1673396 2.015203 
1 1 1    0   37   46 o   3.6663   0.9967   0.1209   0.1092   0.2119   0.1512   0.0218   0.1579   4.2331   1.4646   3.0995   1.3523 1.133579 1.993394 
1 1 1    0   37   47 o   3.8838   0.9658   0.1698   0.0931   0.1228   0.1219   0.2356   0.1442   3.4251   1.2967   4.3426   1.4317 -0.9175110 1.931579 
1 1 1    0   37   48 o   3.5786   0.9097   0.1436   0.0837   0.1015   0.1118   0.1972   0.1263   3.1761   1.2311   3.9812   1.3396 -0.8051462 1.819378 
1 1 1    0   37   49 o   2.4867   0.7772   0.0001   0.0758   0.0027   0.1018  -0.0031   0.1135   2.4456   1.0762   2.5278   1.1215 -0.8221340E-01 1.554381 
1 1 1    0   37   50 o   2.5755   0.7813   0.0232   0.0723   0.0085   0.1005   0.0391   0.1040   2.4651   1.0771   2.6859   1.1322 -0.2207484 1.562676 
1 1 1    0   37   51 o   3.4499   0.7817   0.1396   0.0628   0.1727   0.0847   0.0993   0.0936   3.8230   1.0675   3.0768   1.1423 0.7461643 1.563468 
1 1 1    0   37   52 o   2.7237   0.7436   0.0650   0.0590   0.0942   0.0803   0.0307   0.0871   2.9710   1.0635   2.4763   1.0396 0.4947231 1.487158 
1 1 1    0   37   53 o   2.9995   0.7365   0.0984   0.0540   0.0981   0.0735   0.0987   0.0796   2.9866   1.0222   3.0123   1.0606 -0.2568984E-01 1.473003 
1 1 1    0   37   54 o   4.0413   0.6031   0.1811   0.0471   0.1546   0.0631   0.2145   0.0709   3.6964   0.8675   4.3863   0.8380 -0.6898746 1.206170 
1 1 1    0   37   55 o   3.2966   0.6589   0.1243   0.0453   0.1254   0.0627   0.1232   0.0656   3.3139   0.9158   3.2792   0.9475 0.3462577E-01 1.317750 
1 1 1    0   37   56 o   2.8228   0.6301   0.0845   0.0418   0.0475   0.0580   0.1246   0.0603   2.3360   0.8911   3.3097   0.8912 -0.9737709 1.260236 
1 1 1    0   37   57 o   2.6925   0.6496   0.0705   0.0461   0.0161   0.0667   0.1202   0.0637   2.1410   0.9047   3.2440   0.9323 -1.103021 1.299105 
1 1 1    0   37   58 o   2.1785   0.6284   0.0277   0.0434   0.0381   0.0613   0.0173   0.0614   2.2741   0.9037   2.0829   0.8734 0.1911852 1.256819 
1 1 1    0   38    0 o   13.251   2.2479   2.0516   0.7302   2.0516   0.7302   2.0516   0.7302   13.251   3.1791   13.251   3.1791 0.000000 0.000000 
1 1 1    0   38    1 o   29.652   0.8910   8.8330   0.5278   9.4205   0.7545   8.2700   0.7386   30.621   1.2320   28.684   1.2874 1.936853 1.781922 
1 1 1    0   38    2 f   45.745   0.6737   20.968   0.6159   21.417   0.8912   20.557   0.8522   46.212   0.9642   45.278   0.9411 0.9342575 1.347369 
1 1 1    0   38    3 o   40.274   0.7490   16.163   0.6005   17.441   0.9039   15.154   0.8035   41.685   1.0842   38.863   1.0338 2.822460 1.498076 
1 1 1    0   38    4 o   36.177   0.7710   13.137   0.5578   12.937   0.7873   13.339   0.7905   35.900   1.0966   36.454   1.0842 -0.5547066 1.542093 
1 1 1    0   38    5 o   22.707   1.0897   5.1946   0.4947   5.1566   0.6902   5.2348   0.7095   22.624   1.5254   22.791   1.5566 -0.1674004 2.179410 
1 1 1    0   38    6 o   37.159   0.7279   13.857   0.5409   14.009   0.7640   13.703   0.7659   37.365   1.0224   36.953   1.0364 0.4122581 1.455801 
1 1 1    0   38    7 o   24.662   1.0530   6.0757   0.5152   5.7445   0.6797   6.5231   0.7899   23.887   1.4228   25.438   1.5527 -1.550867 2.106018 
1 1 1    0   38    8 o   13.280   1.7931   1.8376   0.4650   1.5264   0.6480   2.1680   0.6677   11.968   2.7615   14.592   2.2880 -2.623932 3.586205 
1 1 1    0   38    9 o   8.2682   2.1840   0.5373   0.4936   0.7331   0.6774   0.3156   0.7207   8.8581   3.0964   7.6782   3.0809 1.179954 4.368016 
1 1 1    0   38   10 o   13.001   1.9806   1.8168   0.5011   2.1424   0.7037   1.4817   0.7139   14.254   2.5615   11.748   3.0216 2.505784 3.961195 
1 1 1    0   38   11 o   25.741   1.0002   6.6624   0.5142   6.2567   0.7076   7.1165   0.7487   24.912   1.4201   26.570   1.4089 -1.658247 2.000406 
1 1 1    0   38   12 o   21.085   1.2294   4.4069   0.5127   3.8343   0.6682   5.2263   0.7994   19.459   1.7170   22.711   1.7599 -3.252138 2.458703 
1 1 1    0   38   13 o   33.910   0.7628   11.542   0.5165   12.507   0.7450   10.650   0.7166   35.276   1.0560   32.544   1.1010 2.731667 1.525586 
1 1 1    0   38   14 o   25.533   0.9135   6.5732   0.4663   6.7450   0.6577   6.3995   0.6613   25.872   1.2710   25.194   1.3125 0.6776066 1.827032 
1 1 1    0   38   15 o   7.2870   1.9629   0.3345   0.4158   0.6773   0.5935   0.0041   0.5827   8.3992   2.9019   6.1748   2.6441 2.224420 3.925829 
1 1 1    0   38   16 o   5.7236   1.7660  -0.1016   0.3847  -0.2497   0.5398   0.0513   0.5484   5.3251   2.4003   6.1221   2.5911 -0.7969155 3.532048 
1 1 1    0   38   17 o   46.019   0.5569   21.249   0.5125   21.186   0.7227   21.313   0.7270   45.951   0.7863   46.087   0.7888 -0.1363106 1.113770 
1 1 1    0   38   18 o   25.834   0.7704   6.7173   0.3979   6.8323   0.5713   6.6091   0.5545   26.047   1.0967   25.620   1.0821 0.4266491 1.540708 
1 1 1    0   38   19 o   7.1727   1.8463   0.4200   0.3558   0.1745   0.5040   0.6640   0.5024   6.2442   2.5486   8.1011   2.6722 -1.856886 3.692701 
1 1 1    0   38   20 o   20.235   0.8910   4.1366   0.3604   4.2132   0.5209   4.0664   0.4991   20.412   1.2759   20.059   1.2442 0.3533096 1.782089 
1 1 1    0   38   21 o   9.8179   1.7105   1.0452   0.3343   0.9645   0.4771   1.1231   0.4686   9.4350   2.4913   10.201   2.3446 -0.7657413 3.421062 
1 1 1    0   38   22 o   14.444   1.2000   2.1295   0.3462   2.2203   0.5054   2.0491   0.4752   14.730   1.7157   14.158   1.6784 0.5723524 2.400100 
1 1 1    0   38   23 o   24.167   0.7350   5.8935   0.3550   5.9033   0.5131   5.8844   0.4916   24.182   1.0608   24.152   1.0177 0.2975082E-01 1.470099 
1 1 1    0   38   24 o   26.243   0.7107   6.9419   0.3718   7.0501   0.5497   6.8507   0.5048   26.423   1.0403   26.063   0.9685 0.3594818 1.421330 
1 1 1    0   38   25 o   19.174   0.9164   3.8013   0.3452   3.1978   0.5085   4.3169   0.4701   17.703   1.4363   20.645   1.1385 -2.942354 1.832776 
1 1 1    0   38   26 o   29.791   0.6410   9.0345   0.3770   8.3788   0.5681   9.5507   0.5040   28.792   0.9866   30.790   0.8185 -1.998867 1.281902 
1 1 1    0   38   27 o   5.8074   1.6866   0.1070   0.3204   0.3582   0.4839  -0.0890   0.4275   6.6610   2.5655   4.9538   2.1901 1.707166 3.373214 
1 1 1    0   38   28 o   15.762   0.9926   2.5313   0.3114   2.7488   0.4690   2.3598   0.4165   16.354   1.4339   15.169   1.3729 1.184359 1.985172 
1 1 1    0   38   29 o   4.9818   1.5217  -0.0107   0.2809   0.1051   0.3871  -0.1395   0.4084   5.2871   2.2039   4.6765   2.0988 0.6106148 3.043394 
1 1 1    0   38   30 o   14.534   0.8702   2.1631   0.2529   2.1299   0.3559   2.1971   0.3595   14.420   1.2340   14.648   1.2271 -0.2277384 1.740302 
1 1 1    0   38   31 o   10.883   1.0702   1.2366   0.2314   1.3998   0.3280   1.0750   0.3264   11.628   1.4104   10.138   1.6100 1.490180 2.140343 
1 1 1    0   38   32 o   8.3740   1.2949   0.7716   0.2116   0.9342   0.3048   0.6202   0.2940   9.2813   1.7059   7.4666   1.9484 1.814611 2.589706 
1 1 1    0   38   33 o   14.304   0.7799   2.0810   0.2220   2.2881   0.3351   1.9190   0.2964   14.926   1.1225   13.682   1.0830 1.244229 1.559830 
1 1 1    0   38   34 o   6.6008   1.3411   0.4825   0.1959   0.2917   0.2773   0.6726   0.2768   5.4545   1.9737   7.7470   1.8164 -2.292531 2.682254 
1 1 1    0   38   35 o   16.895   0.5627   2.9092   0.1896   2.8854   0.2775   2.9301   0.2597   16.819   0.8251   16.972   0.7652 -0.1530457 1.125306 
1 1 1    0   38   36 o   10.795   0.8929   1.2459   0.1884   1.3467   0.2488   1.1105   0.2883   11.383   1.0928   10.208   1.4124 1.175133 1.785773 
1 1 1    0   38   37 o   4.2982   1.2010   0.1404   0.1532   0.1708   0.2204   0.1120   0.2131   4.4717   1.7294   4.1248   1.6669 0.3468814 2.401940 
1 1 1    0   38   38 o   6.0245   1.1876   0.4238   0.1494   0.3673   0.2220   0.4706   0.2021   5.6420   1.7699   6.4069   1.5841 -0.7649055 2.375269 
1 1 1    0   38   39 o   9.6336   0.8150   0.9849   0.1568   0.9145   0.2156   1.0637   0.2283   9.2641   1.1638   10.003   1.1413 -0.7389221 1.630023 
1 1 1    0   38   40 o   8.3891   0.8417   0.7655   0.1392   0.8217   0.1871   0.6957   0.2083   8.7986   1.0631   7.9796   1.3053 0.8189621 1.683466 
1 1 1    0   38   41 o   5.4235   1.0876   0.3628   0.1324   0.4744   0.1709   0.1951   0.2094   6.4350   1.3686   4.4120   1.6908 2.023054 2.175257 
1 1 1    0   38   42 o   5.5339   1.1144   0.3670   0.1260   0.3636   0.1568   0.3732   0.2117   5.5700   1.4062   5.4979   1.7291 0.7209206E-01 2.228781 
1 1 1    0   38   43 o   2.7705   0.8865  -0.0557   0.1061  -0.1123   0.1441   0.0114   0.1569   2.4612   1.1542   3.0797   1.3459 -0.6185012 1.773003 
1 1 1    0   38   44 o   4.1843   0.9954   0.2066   0.0984   0.1881   0.1339   0.2284   0.1450   4.0192   1.3792   4.3494   1.4357 -0.3302078 1.990895 
1 1 1    0   38   45 o   3.3150   0.9266   0.0876   0.0940   0.0172   0.1266   0.1740   0.1402   2.7772   1.2114   3.8529   1.4024 -1.075710 1.853131 
1 1 1    0   38   46 o   4.6473   0.8957   0.2721   0.0866   0.3091   0.1167   0.2268   0.1292   5.0625   1.1741   4.2321   1.3529 0.8304796 1.791321 
1 1 1    0   38   47 o   5.0428   0.8113   0.3054   0.0786   0.3102   0.1006   0.2979   0.1259   5.1911   1.0051   4.8944   1.2739 0.2966943 1.622679 
1 1 1    0   38   48 o   3.0248   0.8427   0.0814   0.0767   0.1205   0.1066   0.0393   0.1105   3.3091   1.2210   2.7405   1.1618 0.5685925 1.685389 
1 1 1    0   38   49 o   3.4205   0.8348   0.1326   0.0698   0.1662   0.1025   0.1036   0.0953   3.7190   1.2067   3.1220   1.1540 0.5970054 1.669653 
1 1 1    0   38   50 o   2.1187   0.6791  -0.0283   0.0621  -0.0242   0.0842  -0.0331   0.0919   2.0947   0.9458   2.1427   0.9749 -0.4799008E-01 1.358290 
1 1 1    0   38   51 o   2.3173   0.6937   0.0156   0.0563  -0.0118   0.0770   0.0471   0.0827   2.0761   0.9221   2.5586   1.0365 -0.4825034 1.387319 
1 1 1    0   38   52 o   2.9026   0.7306   0.0897   0.0542   0.1087   0.0716   0.0643   0.0828   3.1019   1.0091   2.7033   1.0568 0.3985698 1.461207 
1 1 1    0   38   53 o   2.2805   0.6652   0.0280   0.0494   0.0421   0.0700   0.0139   0.0697   2.3998   0.9613   2.1611   0.9197 0.2387669 1.330445 
1 1 1    0   38   54 o   2.0282   0.6231  -0.0015   0.0476   0.0212   0.0673  -0.0243   0.0675   2.1893   0.9161   1.8671   0.8448 0.3221806 1.246134 
1 1 1    0   38   55 o   2.5755   0.6192   0.0674   0.0405   0.0997   0.0551   0.0295   0.0597   2.9785   0.8706   2.1725   0.8806 0.8060157 1.238320 
1 1 1    0   38   56 o   2.0706   0.6031   0.0211   0.0408   0.0368   0.0545   0.0010   0.0616   2.1863   0.8570   1.9549   0.8488 0.2313453 1.206207 
1 1 1    0   39    0 o   36.893   0.6751   13.668   0.7034   13.668   0.7034   13.668   0.7034   36.893   0.9547   36.893   0.9547 0.000000 0.000000 
1 1 1    0   39    1 o   17.050   1.3019   3.0070   0.4336   3.6789   0.6069   2.3066   0.6197   19.065   1.5917   15.035   2.0607 4.029844 2.603877 
1 1 1    0   39    2 o   28.497   0.8115   8.1713   0.4622   8.6076   0.6589   7.7489   0.6484   29.249   1.1264   27.746   1.1684 1.503727 1.622943 
1 1 1    0   39    3 o   15.832   1.3752   2.5494   0.4352   2.4604   0.6020   2.6468   0.6297   15.545   1.9365   16.120   1.9532 -0.5757236 2.750405 
1 1 1    0   39    4 f   11.219   2.0085   1.3880   0.4552   1.0699   0.6936   1.6285   0.6032   10.080   3.1220   12.358   2.5276 -2.278381 4.016933 
1 1 1    0   39    5 o   32.561   0.7239   10.650   0.4712   11.159   0.6758   10.168   0.6572   33.320   1.0142   31.802   1.0333 1.517540 1.447836 
1 1 1    0   39    6 o   42.319   0.6088   17.973   0.5153   18.203   0.7339   17.750   0.7236   42.585   0.8616   42.053   0.8604 0.5320091 1.217671 
1 1 1    0   39    7 o   40.180   0.6156   16.207   0.4946   16.201   0.6979   16.213   0.7012   40.172   0.8686   40.187   0.8724 -0.1529312E-01 1.231104 
1 1 1    0   39    8 o   50.092   0.5686   25.159   0.5685   24.906   0.7775   25.449   0.8332   49.826   0.7802   50.357   0.8273 -0.5303040 1.137183 
1 1 1    0   39    9 o   17.340   1.1449   3.0472   0.3969   2.9541   0.5528   3.1462   0.5703   17.067   1.6195   17.613   1.6189 -0.5462723 2.289880 
1 1 1    0   39   10 o   26.580   0.7788   7.1134   0.4140   7.0795   0.5884   7.1466   0.5825   26.516   1.1095   26.644   1.0931 -0.1279831 1.557507 
1 1 1    0   39   11 o   22.584   0.8751   5.1416   0.3951   4.9498   0.5501   5.3460   0.5678   22.149   1.2417   23.019   1.2333 -0.8705578 1.750132 
1 1 1    0   39   12 o   27.894   0.7507   7.8107   0.4180   8.1992   0.6156   7.4784   0.5693   28.533   1.0787   27.256   1.0444 1.276857 1.501460 
1 1 1    0   39   13 o   33.733   0.6826   11.471   0.4595   12.201   0.6449   10.718   0.6548   34.833   0.9257   32.632   1.0033 2.201717 1.365140 
1 1 1    0   39   14 o   21.072   0.9909   4.4951   0.4170   4.4151   0.5726   4.5855   0.6085   20.878   1.3713   21.265   1.4307 -0.3871727 1.981809 
1 1 1    0   39   15 o   22.362   0.9208   5.0509   0.4108   4.9193   0.5584   5.2060   0.6064   22.052   1.2660   22.671   1.3373 -0.6184006 1.841547 
1 1 1    0   39   16 o   6.9699   1.9209   0.3382   0.3920   0.4891   0.5169   0.1340   0.6015   7.3871   2.6925   6.5526   2.7404 0.8345556 3.841760 
1 1 1    0   39   17 o   7.5752   1.6987   0.4740   0.3403  -0.0873   0.4777   1.0527   0.4850   5.3146   2.3352   9.8357   2.4676 -4.521048 3.397379 
1 1 1    0   39   18 o   23.780   0.7658   5.7098   0.3642   5.8244   0.5179   5.5976   0.5122   24.017   1.0782   23.543   1.0879 0.4743137 1.531691 
1 1 1    0   39   19 o   17.189   0.9756   3.0044   0.3354   3.0454   0.4749   2.9636   0.4736   17.307   1.3721   17.070   1.3872 0.2373695 1.951144 
1 1 1    0   39   20 o   16.984   0.9625   2.9227   0.3241   3.0273   0.4952   2.8444   0.4287   17.232   1.4370   16.736   1.2808 0.4958153 1.924920 
1 1 1    0   39   21 o   15.838   0.9777   2.5474   0.3090   2.7097   0.4562   2.4098   0.4200   16.298   1.3995   15.378   1.3656 0.9209270 1.955325 
1 1 1    0   39   22 o   17.468   0.8874   3.1197   0.3085   2.8619   0.4451   3.3582   0.4280   16.751   1.3285   18.184   1.1769 -1.432684 1.774836 
1 1 1    0   39   23 o   5.8835   1.6773   0.2039   0.3049   0.1176   0.4586   0.2722   0.4081   5.7294   2.3942   6.0375   2.3497 -0.3080864 3.354596 
1 1 1    0   39   24 o   6.6978   1.6674   0.4257   0.2789   0.5704   0.4176   0.3093   0.3747   7.3543   2.4363   6.0413   2.2770 1.312989 3.334738 
1 1 1    0   39   25 o   9.4524   1.5265   0.9731   0.2840   1.2406   0.4217   0.7511   0.3841   10.673   2.0484   8.2320   2.2637 2.440864 3.052935 
1 1 1    0   39   26 f   11.636   1.1037   1.4087   0.2559   1.3258   0.3699   1.4848   0.3545   11.285   1.6389   11.986   1.4786 -0.7015181 2.207344 
1 1 1    0   39   27 o   12.818   0.9106   1.6783   0.2326   1.8960   0.3430   1.4931   0.3164   13.589   1.2620   12.046   1.3132 1.542786 1.821254 
1 1 1    0   39   28 o   13.667   0.8180   1.9174   0.2231   1.8210   0.3201   2.0085   0.3112   13.319   1.2017   14.014   1.1102 -0.6952467 1.636045 
1 1 1    0   39   29 o   21.168   0.5488   4.5339   0.2321   4.2913   0.3258   4.7840   0.3308   20.588   0.7913   21.748   0.7606 -1.159941 1.097570 
1 1 1    0   39   30 o   17.683   0.6294   3.2088   0.2206   2.8590   0.3216   3.5196   0.3031   16.740   0.9605   18.625   0.8136 -1.885668 1.258761 
1 1 1    0   39   31 o   9.1343   1.1544   0.9427   0.1986   0.5226   0.2804   1.3657   0.2813   6.8005   1.9561   11.468   1.2266 -4.667756 2.308891 
1 1 1    0   39   32 o   4.8384   1.3363   0.1599   0.2025  -0.0847   0.3180   0.3267   0.2626   4.1159   1.8494   5.5610   1.9292 -1.445083 2.672518 
1 1 1    0   39   33 o   20.021   0.4853   4.0727   0.1939   4.0270   0.2823   4.1137   0.2669   19.904   0.7091   20.138   0.6627 -0.2337437 0.9705315 
1 1 1    0   39   34 o   5.0465   1.2901   0.2601   0.1675   0.2472   0.2399   0.2723   0.2340   4.9837   1.8325   5.1094   1.8165 -0.1257052 2.580245 
1 1 1    0   39   35 o   5.0065   1.3518   0.2282   0.1827   0.1745   0.2289   0.3224   0.3031   4.5042   1.7583   5.5088   2.0536 -1.004595 2.703517 
1 1 1    0   39   36 o   16.578   0.4590   2.8027   0.1520   2.9493   0.2161   2.6589   0.2140   17.014   0.6351   16.142   0.6628 0.8725433 0.9179426 
1 1 1    0   39   37 o   10.439   0.6680   1.1360   0.1392   1.2159   0.2045   1.0671   0.1900   10.777   0.9490   10.100   0.9404 0.6770792 1.336012 
1 1 1    0   39   38 o   5.2594   1.2259   0.3273   0.1497   0.3042   0.2108   0.3509   0.2127   5.1036   1.7308   5.4153   1.7367 -0.3117447 2.451851 
1 1 1    0   39   39 o   9.5159   0.6892   0.9542   0.1306   0.9016   0.1748   1.0206   0.1963   9.2365   0.9462   9.7953   1.0022 -0.5588017 1.378330 
1 1 1    0   39   40 o   5.7487   1.0042   0.3706   0.1161   0.2518   0.1502   0.5475   0.1832   4.6329   1.4563   6.8645   1.3829 -2.231587 2.008301 
1 1 1    0   39   41 o   7.7159   0.7536   0.6391   0.1116   0.6086   0.1383   0.6960   0.1887   7.5432   0.9168   7.8886   1.1963 -0.3453631 1.507222 
1 1 1    0   39   42 o   3.2369   0.9355   0.0764   0.0961   0.0446   0.1298   0.1150   0.1429   2.9809   1.2611   3.4930   1.3822 -0.5121253 1.871071 
1 1 1    0   39   43 o   6.9777   0.6283   0.5269   0.0870   0.4960   0.1149   0.5684   0.1331   6.7655   0.8495   7.1899   0.9259 -0.4244504 1.256577 
1 1 1    0   39   44 o   3.5748   0.9004   0.1500   0.0822   0.1749   0.1109   0.1195   0.1225   3.7954   1.2554   3.3542   1.2911 0.4412208 1.800819 
1 1 1    0   39   45 o   2.1038   0.7006  -0.1004   0.0785  -0.0325   0.1073  -0.1784   0.1150   2.3209   1.0554   1.8867   0.9216 0.4342252 1.401171 
1 1 1    0   39   46 o   5.2358   0.6861   0.3244   0.0680   0.4122   0.0921   0.2193   0.1008   6.2104   0.7417   4.2611   1.1546 1.949257 1.372261 
1 1 1    0   39   47 o   2.2256   0.7138  -0.0361   0.0703   0.0033   0.0964  -0.0807   0.1026   2.3940   1.0506   2.0572   0.9666 0.3368227 1.427559 
1 1 1    0   39   48 o   2.5800   0.7604   0.0385   0.0653   0.0481   0.0885   0.0270   0.0968   2.6169   1.0679   2.5431   1.0829 0.7383323E-01 1.520870 
1 1 1    0   39   49 o   2.2196   0.7011  -0.0142   0.0633  -0.0122   0.0837  -0.0169   0.0966   2.1575   0.9596   2.2818   1.0225 -0.1242466 1.402278 
1 1 1    0   39   50 o   2.8543   0.7477   0.0820   0.0571   0.0954   0.0795   0.0679   0.0822   2.9788   1.0590   2.7299   1.0559 0.2488322 1.495484 
1 1 1    0   39   51 o   2.7723   0.7235   0.0770   0.0530   0.0805   0.0760   0.0737   0.0738   2.8126   1.0318   2.7320   1.0145 0.8055043E-01 1.447005 
1 1 1    0   39   52 o   3.2758   0.6689   0.1229   0.0471   0.1493   0.0661   0.0954   0.0672   3.6138   0.9133   2.9379   0.9774 0.6758902 1.337744 
1 1 1    0   39   53 o   2.9711   0.6524   0.0963   0.0438   0.0675   0.0598   0.1297   0.0644   2.5768   0.9179   3.3654   0.9273 -0.7885368 1.304792 
1 1 1    0   39   54 o   2.7671   0.6294   0.0835   0.0397   0.0711   0.0551   0.0969   0.0573   2.5950   0.8853   2.9391   0.8949 -0.3441043 1.258825 
1 1 1    0   40    0 o   28.882   0.6969   8.3987   0.5678   8.3987   0.5678   8.3987   0.5678   28.882   0.9856   28.882   0.9856 0.000000 0.000000 
1 1 1    0   40    1 o   29.630   0.7028   8.8527   0.4157   9.1047   0.5761   8.5788   0.6005   30.078   0.9577   29.182   1.0289 0.8958702 1.405638 
1 1 1    0   40    2 o   31.473   0.6714   9.9659   0.4222   9.9196   0.5834   10.017   0.6118   31.400   0.9289   31.546   0.9697 -0.1452351 1.342830 
1 1 1    0   40    3 o   33.344   0.6225   11.180   0.4151   11.039   0.5874   11.320   0.5867   33.133   0.8865   33.555   0.8742 -0.4219551 1.244994 
1 1 1    0   40    4 o   21.540   0.8680   4.6879   0.3738   4.8158   0.5343   4.5652   0.5232   21.828   1.2240   21.251   1.2310 0.5767365 1.735919 
1 1 1    0   40    5 o   15.471   1.2961   2.5186   0.3876   2.1287   0.6013   2.7958   0.5070   14.362   2.0933   16.580   1.5290 -2.217566 2.592275 
1 1 1    0   40    6 o   18.391   0.9770   3.4308   0.3586   3.7177   0.5119   3.1542   0.5026   19.155   1.3362   17.628   1.4257 1.527321 1.953972 
1 1 1    0   40    7 o   34.056   0.5945   11.655   0.4049   11.355   0.5657   11.970   0.5796   33.607   0.8417   34.506   0.8399 -0.8991737 1.189057 
1 1 1    0   40    8 o   35.591   0.5844   12.734   0.4160   12.690   0.5843   12.779   0.5923   35.530   0.8223   35.653   0.8307 -0.1224442 1.168827 
1 1 1    0   40    9 o   19.542   0.9065   3.8629   0.3540   3.6894   0.4899   4.0525   0.5121   19.083   1.2837   20.001   1.2803 -0.9177837 1.813014 
1 1 1    0   40   10 o   5.6691   1.6879   0.0582   0.3288   0.1744   0.4677  -0.0553   0.4622   6.0321   2.4574   5.3061   2.3145 0.7259831 3.375768 
1 1 1    0   40   11 o   20.283   0.8348   4.1661   0.3383   4.3009   0.4736   4.0256   0.4835   20.625   1.1481   19.941   1.2122 0.6836929 1.669620 
1 1 1    0   40   12 o   15.629   1.0590   2.4913   0.3308   2.4520   0.4731   2.5288   0.4628   15.503   1.5258   15.755   1.4688 -0.2523823 2.117929 
1 1 1    0   40   13 o   17.695   0.8985   3.1779   0.3173   3.4392   0.4524   2.9248   0.4452   18.420   1.2281   16.970   1.3118 1.449486 1.796922 
1 1 1    0   40   14 o   17.714   0.9071   3.1878   0.3203   3.5205   0.4580   2.8691   0.4482   18.630   1.2292   16.797   1.3342 1.832876 1.814155 
1 1 1    0   40   15 o   12.925   1.2436   1.7292   0.3185   1.4523   0.4472   2.0141   0.4536   11.841   1.8883   14.009   1.6189 -2.167628 2.487268 
1 1 1    0   40   16 o   25.575   0.6761   6.5709   0.3441   6.9369   0.5176   6.2810   0.4607   26.201   0.9878   24.948   0.9233 1.253281 1.352144 
1 1 1    0   40   17 o   12.742   1.4689   1.7415   0.3611   1.9949   0.5047   1.4756   0.5170   13.861   1.8204   11.623   2.3058 2.237970 2.937770 
1 1 1    0   40   18 o   10.203   1.7001   1.1463   0.3473   0.8042   0.4762   1.5347   0.5075   8.5392   2.5753   11.868   2.2202 -3.328510 3.400203 
1 1 1    0   40   19 o   7.3233   1.9006   0.4653   0.3785   0.7649   0.5480   0.1922   0.5232   8.3986   2.7909   6.2480   2.5807 2.150606 3.801261 
1 1 1    0   40   20 o   12.333   1.4836   1.6300   0.3575   1.4800   0.4939   1.7950   0.5180   11.620   2.2051   13.045   1.9853 -1.424891 2.967152 
1 1 1    0   40   21 o   11.745   1.3086   1.4482   0.3067   1.4524   0.4488   1.4446   0.4201   11.742   1.9112   11.747   1.7881 -0.5684853E-02 2.617250 
1 1 1    0   40   22 o   11.590   1.2611   1.4097   0.2920   1.5047   0.4173   1.3186   0.4087   11.986   1.7406   11.195   1.8254 0.7910366 2.522255 
1 1 1    0   40   23 o   17.412   0.7369   3.0880   0.2566   3.1324   0.3621   3.0432   0.3636   17.541   1.0323   17.283   1.0520 0.2574940 1.473851 
1 1 1    0   40   24 o   14.834   0.7991   2.2616   0.2360   2.0925   0.3411   2.4170   0.3269   14.280   1.1942   15.388   1.0620 -1.108458 1.598131 
1 1 1    0   40   25 o   6.8504   1.4397   0.5186   0.2119   0.5498   0.3004   0.4877   0.2989   7.0353   2.0254   6.6656   2.0465 0.3696485 2.879327 
1 1 1    0   40   26 o   24.157   0.4868   5.9026   0.2347   5.7331   0.3398   6.0573   0.3246   23.816   0.7135   24.498   0.6626 -0.6821613 0.9736818 
1 1 1    0   40   27 o   7.0524   1.3215   0.5544   0.1952   0.7379   0.2796   0.3799   0.2725   8.1546   1.7640   5.9502   1.9682 2.204407 2.642987 
1 1 1    0   40   28 o   3.9461   1.2197  -0.0207   0.1829   0.0280   0.2691  -0.0625   0.2492   4.1810   1.7938   3.7111   1.6531 0.4699423 2.439423 
1 1 1    0   40   29 o   9.5587   1.0009   0.9916   0.1838   1.1326   0.2542   0.8371   0.2661   10.407   1.2213   8.7104   1.5860 1.696611 2.001723 
1 1 1    0   40   30 o   6.0043   1.2625   0.4088   0.1630   0.4372   0.2319   0.3811   0.2291   6.1936   1.7780   5.8150   1.7929 0.3786869 2.525072 
1 1 1    0   40   31 o   6.7714   1.2184   0.5278   0.1647   0.5163   0.2498   0.5367   0.2190   6.6653   1.8222   6.8775   1.6177 -0.2122445 2.436718 
1 1 1    0   40   32 o   12.738   0.6039   1.6718   0.1536   1.6747   0.2231   1.6691   0.2119   12.739   0.8758   12.737   0.8317 0.1989365E-02 1.207794 
1 1 1    0   40   33 o   15.207   0.4892   2.3649   0.1486   2.3497   0.2156   2.3787   0.2051   15.151   0.7114   15.264   0.6718 -0.1123676 0.9784793 
1 1 1    0   40   34 o   6.0512   1.1298   0.4478   0.1459   0.5734   0.1908   0.2714   0.2262   7.1351   1.3867   4.9673   1.7841 2.167822 2.259608 
1 1 1    0   40   35 o   8.9665   0.7234   0.8550   0.1291   0.8055   0.1883   0.8989   0.1773   8.6900   1.0835   9.2429   0.9589 -0.5529032 1.446899 
1 1 1    0   40   36 o   4.5703   1.0440   0.2192   0.1183   0.3693   0.1717   0.0836   0.1633   5.5933   1.5028   3.5473   1.4496 2.045950 2.087975 
1 1 1    0   40   37 o   4.5203   1.0743   0.2352   0.1154   0.2074   0.1666   0.2609   0.1599   4.3236   1.5333   4.7170   1.5051 -0.3933930 2.148511 
1 1 1    0   40   38 o   4.4032   1.0729   0.2225   0.1159   0.1707   0.1617   0.2773   0.1662   4.0149   1.4992   4.7915   1.5353 -0.7766061 2.145862 
1 1 1    0   40   39 o   5.1962   0.9918   0.3288   0.1051   0.3206   0.1417   0.3388   0.1567   5.1514   1.3562   5.2409   1.4476 -0.8958578E-01 1.983642 
1 1 1    0   40   40 o   3.1698   0.9449   0.0631   0.1013   0.0579   0.1328   0.0704   0.1567   3.0588   1.2840   3.2808   1.3868 -0.2219918 1.889899 
1 1 1    0   40   41 o   7.8348   0.5737   0.6644   0.0886   0.6663   0.1163   0.6619   0.1368   7.9003   0.7360   7.7694   0.8801 0.1309190 1.147326 
1 1 1    0   40   42 o   3.0718   0.8864   0.0777   0.0857   0.0626   0.1153   0.0962   0.1281   2.9247   1.2098   3.2188   1.2957 -0.2940834 1.772762 
1 1 1    0   40   43 o   4.7886   0.7844   0.2820   0.0761   0.3463   0.1002   0.1941   0.1171   5.6125   0.8925   3.9648   1.2901 1.647664 1.568780 
1 1 1    0   40   44 o   2.5531   0.7800   0.0184   0.0725   0.0082   0.0976   0.0310   0.1083   2.4350   1.0629   2.6712   1.1418 -0.2361932 1.559921 
1 1 1    0   40   45 o   3.2472   0.8282   0.1167   0.0689   0.1179   0.0947   0.1154   0.1005   3.2492   1.1556   3.2453   1.1866 0.3914833E-02 1.656304 
1 1 1    0   40   46 o   4.4468   0.7043   0.2274   0.0609   0.2100   0.0820   0.2488   0.0910   4.2630   0.9811   4.6306   1.0108 -0.3675804 1.408678 
1 1 1    0   40   47 o   2.9336   0.7577   0.0887   0.0589   0.1124   0.0806   0.0616   0.0862   3.1598   1.0703   2.7074   1.0729 0.4523890 1.515473 
1 1 1    0   40   48 o   2.8360   0.7568   0.0763   0.0588   0.0560   0.0795   0.1008   0.0874   2.6071   1.0311   3.0650   1.1080 -0.4579120 1.513551 
1 1 1    0   40   49 o   3.1888   0.6876   0.1111   0.0506   0.0614   0.0696   0.1668   0.0736   2.5788   0.9785   3.7987   0.9664 -1.219927 1.375260 
1 1 1    0   40   50 o   3.5145   0.6549   0.1437   0.0480   0.1807   0.0659   0.1015   0.0702   4.0124   0.8470   3.0166   0.9991 0.9957421 1.309758 
1 1 1    0   40   51 o   2.6134   0.6832   0.0668   0.0485   0.0886   0.0600   0.0258   0.0822   2.8359   0.9235   2.3909   1.0070 0.4449811 1.366330 
1 1 1    0   40   52 o   2.7620   0.5984   0.0747   0.0427   0.1436   0.0595   0.0018   0.0612   3.5687   0.8451   1.9552   0.8475 1.613475 1.196873 
1 1 1    0   40   53 o   2.5726   0.6695   0.0620   0.0455   0.0847   0.0684   0.0439   0.0611   2.8174   0.9839   2.3277   0.9083 0.4897292 1.339028 
1 1 1    0   41    0 o   7.6670   2.1526   0.8369   0.4485   0.8369   0.4485   0.8369   0.4485   7.6670   3.0443   7.6670   3.0443 0.000000 0.000000 
1 1 1    0   41    1 o   17.724   0.9379   3.2073   0.3310   2.8892   0.4714   3.5166   0.4648   16.837   1.3998   18.611   1.2488 -1.774170 1.875890 
1 1 1    0   41    2 o   14.594   1.1589   2.1920   0.3372   2.3013   0.4677   2.0735   0.4867   14.992   1.5598   14.196   1.7143 0.7957554 2.317710 
1 1 1    0   41    3 o   33.735   0.5631   11.451   0.3799   11.507   0.5428   11.397   0.5319   33.814   0.8026   33.656   0.7901 0.1584473 1.126288 
1 1 1    0   41    4 o   26.657   0.6415   7.1647   0.3420   7.0670   0.4819   7.2638   0.4854   26.474   0.9102   26.841   0.9041 -0.3674641 1.282942 
1 1 1    0   41    5 o   4.9601   1.5466  -0.0911   0.3005  -0.0303   0.4202  -0.1547   0.4299   5.1005   2.2157   4.8198   2.1584 0.2807660 3.093277 
1 1 1    0   41    6 o   17.265   0.9981   3.0643   0.3386   2.9187   0.5230   3.1694   0.4443   16.873   1.5498   17.657   1.2582 -0.7842102 1.996230 
1 1 1    0   41    7 o   27.624   0.6030   7.6764   0.3327   7.1471   0.4605   8.2539   0.4811   26.627   0.8648   28.621   0.8405 -1.993874 1.205937 
1 1 1    0   41    8 o   29.522   0.5856   8.7822   0.3457   8.7232   0.4888   8.8413   0.4891   29.422   0.8306   29.622   0.8256 -0.1999569 1.171123 
1 1 1    0   41    9 o   12.703   1.1865   1.6668   0.3014   1.6498   0.4287   1.6834   0.4238   12.635   1.6966   12.772   1.6591 -0.1372175 2.373041 
1 1 1    0   41   10 o   25.307   0.6388   6.4595   0.3231   6.6696   0.4683   6.2688   0.4462   25.697   0.9112   24.917   0.8955 0.7798805 1.277557 
1 1 1    0   41   11 o   11.443   1.2753   1.3641   0.2915   1.3416   0.4202   1.3850   0.4048   11.340   1.8526   11.547   1.7530 -0.2069960 2.550505 
1 1 1    0   41   12 o   15.642   0.9756   2.5154   0.3039   2.2619   0.4311   2.7659   0.4285   14.836   1.4528   16.449   1.3026 -1.613221 1.951230 
1 1 1    0   41   13 o   23.145   0.6918   5.4113   0.3198   5.0461   0.4399   5.8205   0.4656   22.317   0.9856   23.973   0.9711 -1.655869 1.383682 
1 1 1    0   41   14 o   9.0330   1.5768   0.8998   0.2838   0.7836   0.3898   1.0309   0.4140   8.4053   2.2667   9.6606   2.1926 -1.255373 3.153690 
1 1 1    0   41   15 o   7.8136   1.6842   0.6417   0.3077   0.3104   0.4312   0.9857   0.4393   6.2434   2.4182   9.3838   2.3449 -3.140395 3.368401 
1 1 1    0   41   16 f   6.6017   1.6030   0.3933   0.2769   0.7018   0.3950   0.0951   0.3884   7.9536   2.3329   5.2498   2.1991 2.703757 3.206046 
1 1 1    0   41   17 o   16.480   0.8149   2.7548   0.2671   3.1990   0.3945   2.3788   0.3629   17.710   1.1137   15.251   1.1898 2.459434 1.629719 
1 1 1    0   41   18 o   5.1405   1.4740   0.1067   0.2488  -0.1137   0.3594   0.3095   0.3447   4.4064   1.9734   5.8747   2.1900 -1.468270 2.947931 
1 1 1    0   41   19 f   27.839   0.4691   7.8087   0.2611   7.9333   0.3759   7.6925   0.3629   28.052   0.6700   27.627   0.6567 0.4245796 0.9381611 
1 1 1    0   41   20 o   13.956   0.7722   1.9905   0.2151   2.1737   0.3091   1.8186   0.2995   14.587   1.0594   13.325   1.1238 1.262285 1.544412 
1 1 1    0   41   21 f   6.3107   1.4659   0.4271   0.2136   0.4089   0.3171   0.4423   0.2890   6.2415   2.1229   6.3800   2.0221 -0.1384482 2.931786 
1 1 1    0   41   22 o   10.861   1.0345   1.2358   0.2238   1.2424   0.3037   1.2279   0.3309   10.916   1.3913   10.805   1.5313 0.1104136 2.068970 
1 1 1    0   41   23 o   7.7620   1.3864   0.6839   0.2152   0.6991   0.2936   0.6663   0.3164   7.8804   1.8852   7.6437   2.0335 0.2366085 2.772882 
1 1 1    0   41   24 o   6.8955   1.3950   0.5462   0.2041   0.6233   0.2787   0.4569   0.2997   7.4049   1.8783   6.3862   2.0630 1.018623 2.789982 
1 1 1    0   41   25 f   8.0465   1.1601   0.7268   0.1830   0.5139   0.2614   0.9315   0.2563   6.7040   1.8761   9.3891   1.3651 -2.685104 2.320134 
1 1 1    0   41   26 o   11.014   0.8322   1.2762   0.1820   1.1696   0.2659   1.3700   0.2495   10.543   1.2612   11.484   1.0863 -0.9412003 1.664467 
1 1 1    0   41   27 o   7.8910   1.1028   0.6954   0.1677   0.6804   0.2408   0.7097   0.2338   7.7845   1.6013   7.9975   1.5167 -0.2130547 2.205537 
1 1 1    0   41   28 o   7.0457   1.1279   0.5630   0.1554   0.6040   0.2249   0.5256   0.2148   7.2998   1.5851   6.7916   1.6050 0.5082273 2.255818 
1 1 1    0   41   29 o   5.4094   1.2255   0.3315   0.1518   0.2666   0.2127   0.3988   0.2167   4.9628   1.7350   5.8560   1.7312 -0.8932414 2.450962 
1 1 1    0   41   30 o   9.7879   0.7705   1.0155   0.1497   0.9877   0.2239   1.0379   0.2013   9.6302   1.1624   9.9456   1.0118 -0.3153963 1.541091 
1 1 1    0   41   31 o   6.5881   1.0424   0.4997   0.1340   0.4696   0.1920   0.5284   0.1872   6.3604   1.5267   6.8158   1.4199 -0.4554124 2.084899 
1 1 1    0   41   32 o   9.7893   0.6546   1.0098   0.1275   0.9230   0.1834   1.0911   0.1774   9.3521   0.9806   10.226   0.8674 -0.8743324 1.309231 
1 1 1    0   41   33 o   8.0539   0.8155   0.6983   0.1302   0.6721   0.1718   0.7336   0.1995   7.9129   1.0856   8.1948   1.2174 -0.2819433 1.631095 
1 1 1    0   41   34 o   3.3721   0.9902   0.0452   0.1144   0.1391   0.1636  -0.0446   0.1600   3.8556   1.4902   2.8886   1.3042 0.9670243 1.980312 
1 1 1    0   41   35 o   3.3448   0.9545   0.0495   0.1065   0.1743   0.1534  -0.0667   0.1480   4.0191   1.4664   2.6705   1.2223 1.348604 1.909032 
1 1 1    0   41   36 o   3.3941   0.9605   0.0962   0.0997   0.0661   0.1469   0.1219   0.1358   3.2523   1.3567   3.5358   1.3598 -0.2835007 1.920911 
1 1 1    0   41   37 o   4.6225   0.9746   0.2650   0.0974   0.2916   0.1341   0.2351   0.1418   4.8790   1.3354   4.3661   1.4198 0.5128908 1.949106 
1 1 1    0   41   38 o   3.3693   0.9148   0.1067   0.0922   0.1862   0.1278   0.0204   0.1332   3.9087   1.3469   2.8300   1.2384 1.078709 1.829663 
1 1 1    0   41   39 o   5.4478   0.8446   0.3601   0.0891   0.3720   0.1187   0.3448   0.1346   5.6318   1.0931   5.2639   1.2877 0.3679209 1.689155 
1 1 1    0   41   40 o   2.2294   0.7329  -0.0665   0.0795  -0.0309   0.1078  -0.1087   0.1175   2.3334   1.0602   2.1255   1.0122 0.2079110 1.465778 
1 1 1    0   41   41 o   5.8655   0.6021   0.3745   0.0705   0.3647   0.0964   0.3858   0.1034   5.7939   0.8319   5.9371   0.8708 -0.1431804 1.204241 
1 1 1    0   41   42 o   3.4165   0.8348   0.1332   0.0692   0.1176   0.0924   0.1531   0.1044   3.2392   1.1422   3.5939   1.2178 -0.3547428 1.669675 
1 1 1    0   41   43 o   5.3671   0.5908   0.3135   0.0616   0.2680   0.0834   0.3681   0.0914   4.8860   0.8864   5.8482   0.7813 -0.9621882 1.181568 
1 1 1    0   41   44 o   6.4047   0.4672   0.4294   0.0595   0.4064   0.0789   0.4596   0.0904   6.2204   0.6343   6.5890   0.6860 -0.3685641 0.9343463 
1 1 1    0   41   45 o   2.3074   0.7155   0.0003   0.0635  -0.0125   0.0895   0.0132   0.0903   2.2249   0.9908   2.3898   1.0324 -0.1649065 1.430946 
1 1 1    0   41   46 o   2.1700   0.6888  -0.0244   0.0631  -0.0598   0.0901   0.0097   0.0884   1.9925   0.9282   2.3474   1.0180 -0.3549885 1.377659 
1 1 1    0   41   47 o   3.3105   0.7178   0.1244   0.0549   0.1739   0.0768   0.0727   0.0785   3.8696   0.9890   2.7513   1.0407 1.118346 1.435686 
1 1 1    0   41   48 o   2.1648   0.6627  -0.0014   0.0541  -0.0349   0.0752   0.0344   0.0777   1.9180   0.8753   2.4115   0.9953 -0.4934508 1.325431 
1 1 1    0   41   49 o   2.3769   0.6565   0.0120   0.0503  -0.0545   0.0659   0.1056   0.0781   1.6725   0.7836   3.0812   1.0534 -1.408710 1.312956 
1 1 1    0   41   50 o   2.5101   0.6504   0.0613   0.0430   0.0707   0.0578   0.0496   0.0644   2.6033   0.9047   2.4168   0.9347 0.1865211 1.300775 
1 1 1    0   41   51 o   2.6267   0.7068   0.0596   0.0542   0.0103   0.0829   0.0964   0.0717   2.2910   0.9896   2.9624   1.0093 -0.6714303 1.413508 
1 1 1    0   42    0 o   45.717   0.4603   20.976   0.5949   20.976   0.5949   20.976   0.5949   45.717   0.6510   45.717   0.6510 0.000000 0.000000 
1 1 1    0   42    1 o   5.6117   1.5822   0.1776   0.2766   0.3542   0.3816  -0.0178   0.4014   6.2489   2.3093   4.9745   2.1633 1.274358 3.164312 
1 1 1    0   42    2 o   18.727   0.7747   3.5640   0.2889   3.1319   0.4008   4.0310   0.4167   17.533   1.1432   19.921   1.0459 -2.388039 1.549397 
1 1 1    0   42    3 o   11.166   1.2429   1.2991   0.2772   1.3767   0.4051   1.2308   0.3800   11.477   1.7649   10.855   1.7504 0.6216326 2.485703 
1 1 1    0   42    4 o   15.160   0.9275   2.3553   0.2812   2.4023   0.4028   2.3107   0.3926   15.306   1.3159   15.014   1.3074 0.2924194 1.854975 
1 1 1    0   42    5 o   17.497   0.8006   3.1205   0.2800   3.0248   0.3965   3.2158   0.3956   17.223   1.1510   17.770   1.1132 -0.5466843 1.601238 
1 1 1    0   42    6 o   7.3125   1.6439   0.5779   0.2705   0.5374   0.3790   0.6200   0.3861   7.0993   2.3210   7.5257   2.3288 -0.4264383 3.287894 
1 1 1    0   42    7 o   6.7802   1.6912   0.3989   0.2891   0.7145   0.4622   0.1959   0.3706   8.0353   2.5583   5.5251   2.2125 2.510252 3.382353 
1 1 1    0   42    8 o   28.594   0.5661   8.2579   0.3236   8.5122   0.4607   8.0102   0.4547   29.031   0.7935   28.157   0.8075 0.8739605 1.132123 
1 1 1    0   42    9 o   6.0065   1.6135   0.3081   0.2679   0.2898   0.3786   0.3265   0.3791   5.9251   2.2724   6.0878   2.2912 -0.1627355 3.226969 
1 1 1    0   42   10 o   14.079   0.9727   2.0457   0.2737   2.1353   0.3885   1.9573   0.3857   14.393   1.3495   13.764   1.4011 0.6290674 1.945311 
1 1 1    0   42   11 o   9.0720   1.6085   0.9267   0.2909   0.9810   0.4295   0.8807   0.3954   9.3037   2.3148   8.8404   2.2341 0.4632969 3.217049 
1 1 1    0   42   12 o   7.1912   1.5702   0.5725   0.2492   0.5190   0.3676   0.6180   0.3389   6.9352   2.2857   7.4473   2.1535 -0.5120435 3.140364 
1 1 1    0   42   13 o   7.8825   1.4853   0.7053   0.2446   0.5075   0.3577   0.8790   0.3351   6.8512   2.2548   8.9137   1.9341 -2.062572 2.970628 
1 1 1    0   42   14 o   10.575   1.1209   1.1670   0.2364   1.2749   0.3495   1.0760   0.3211   11.023   1.5853   10.127   1.5851 0.8962679 2.241840 
1 1 1    0   42   15 o   12.723   0.8648   1.6672   0.2199   1.7530   0.3144   1.5850   0.3077   13.049   1.2046   12.397   1.2412 0.6520576 1.729596 
1 1 1    0   42   16 o   19.533   0.5726   3.8719   0.2235   3.7664   0.3190   3.9737   0.3134   19.266   0.8278   19.801   0.7912 -0.5354786 1.145137 
1 1 1    0   42   17 o   12.946   0.8061   1.7455   0.2057   1.4386   0.2945   2.0380   0.2875   11.783   1.2495   14.108   1.0190 -2.324443 1.612290 
1 1 1    0   42   18 o   8.7606   1.1440   0.8336   0.1956   0.7474   0.2790   0.9167   0.2741   8.1975   1.7531   9.3237   1.4702 -1.126233 2.287959 
1 1 1    0   42   19 o   9.4438   1.0375   0.9620   0.1892   0.8188   0.2693   1.1019   0.2660   8.6261   1.6204   10.262   1.2963 -1.635384 2.075097 
1 1 1    0   42   20 o   9.4755   0.9759   0.9491   0.1849   0.9371   0.2617   0.9611   0.2614   9.4117   1.3902   9.5394   1.3699 -0.1276751 1.951714 
1 1 1    0   42   21 o   5.0293   1.3055   0.2418   0.1745   0.1685   0.2473   0.3143   0.2461   4.6305   1.8227   5.4281   1.8694 -0.7976246 2.610976 
1 1 1    0   42   22 o   12.347   0.7092   1.5789   0.1747   1.4455   0.2466   1.7132   0.2475   11.806   1.0443   12.888   0.9600 -1.082576 1.418491 
1 1 1    0   42   23 o   17.979   0.4981   3.2855   0.1780   3.3428   0.2678   3.2401   0.2383   18.102   0.7397   17.855   0.6672 0.2473755 0.9961737 
1 1 1    0   42   24 o   3.9336   1.1697   0.0456   0.1595   0.1485   0.2311  -0.0481   0.2204   4.3918   1.7513   3.4753   1.5511 0.9165368 2.339460 
1 1 1    0   42   25 o   11.727   0.6952   1.4318   0.1623   1.4509   0.2421   1.4162   0.2187   11.776   1.0279   11.678   0.9362 0.9743118E-01 1.390354 
1 1 1    0   42   26 o   16.854   0.5374   2.9207   0.1810   2.8354   0.2582   3.0032   0.2539   16.602   0.7777   17.107   0.7420 -0.5054874 1.074880 
1 1 1    0   42   27 o   6.8904   1.1547   0.5565   0.1575   0.4638   0.2190   0.6557   0.2266   6.2424   1.7061   7.5385   1.5564 -1.296045 2.309320 
1 1 1    0   42   28 o   7.8728   1.0303   0.7265   0.1546   1.0292   0.2187   0.4246   0.2184   9.8113   1.1147   5.9344   1.7330 3.876945 2.060522 
1 1 1    0   42   29 o   7.7254   0.9665   0.6679   0.1461   0.7287   0.2141   0.6150   0.1999   8.1239   1.3175   7.3269   1.4144 0.7969532 1.932976 
1 1 1    0   42   30 o   6.0998   1.0419   0.4404   0.1278   0.3316   0.1804   0.5500   0.1810   5.2659   1.5842   6.9338   1.3537 -1.667847 2.083787 
1 1 1    0   42   31 o   3.6947   1.0060   0.0605   0.1231  -0.1437   0.1747   0.2622   0.1736   2.6730   1.2574   4.7165   1.5706 -2.043474 2.011940 
1 1 1    0   42   32 o   4.7594   1.0890   0.2516   0.1221   0.1462   0.1591   0.4028   0.1904   3.8353   1.4724   5.6836   1.6048 -1.848366 2.177942 
1 1 1    0   42   33 o   7.4282   0.7102   0.6026   0.1052   0.5889   0.1530   0.6148   0.1450   7.3231   1.0445   7.5333   0.9626 -0.2101960 1.420383 
1 1 1    0   42   34 o   3.7835   0.9863   0.1609   0.0986   0.1741   0.1406   0.1481   0.1383   3.8816   1.4051   3.6854   1.3845 0.1961894 1.972594 
1 1 1    0   42   35 o   3.4204   0.8821   0.0782   0.0938   0.2560   0.1358  -0.0842   0.1298   4.4924   1.3791   2.3485   1.1003 2.143880 1.764252 
1 1 1    0   42   36 o   3.1263   0.9075   0.0715   0.0951   0.1362   0.1290  -0.0054   0.1407   3.4997   1.3310   2.7530   1.2339 0.7467027 1.814924 
1 1 1    0   42   37 o   5.9686   0.7465   0.4164   0.0854   0.4798   0.1169   0.3438   0.1251   6.6117   0.8843   5.3255   1.2028 1.286249 1.492925 
1 1 1    0   42   38 o   3.0212   0.8416   0.0748   0.0800   0.1380   0.1072  -0.0048   0.1204   3.4598   1.2293   2.5826   1.1498 0.8771708 1.683183 
1 1 1    0   42   39 o   2.8440   0.8013   0.0412   0.0774   0.1398   0.1059  -0.0720   0.1135   3.4731   1.2231   2.2149   1.0356 1.258198 1.602652 
1 1 1    0   42   40 o   2.8152   0.8042   0.0634   0.0700   0.0730   0.0951   0.0521   0.1034   2.8619   1.1290   2.7685   1.1456 0.9344530E-01 1.608416 
1 1 1    0   42   41 f   2.3037   0.7271  -0.0137   0.0685   0.0040   0.0929  -0.0350   0.1016   2.3611   1.0337   2.2462   1.0228 0.1148384 1.454205 
1 1 1    0   42   42 o   2.3802   0.7352  -0.0050   0.0666  -0.0426   0.0879   0.0456   0.1021   2.0467   0.9390   2.7137   1.1316 -0.6669412 1.470442 
1 1 1    0   42   43 o   7.0588   0.3830   0.5124   0.0534   0.4907   0.0699   0.5431   0.0830   6.8955   0.5065   7.2221   0.5747 -0.3266158 0.7660197 
1 1 1    0   42   44 o   2.6335   0.7353   0.0579   0.0571   0.0606   0.0775   0.0548   0.0843   2.6308   1.0240   2.6362   1.0555 -0.5406380E-02 1.470608 
1 1 1    0   42   45 o   2.2277   0.6668   0.0104   0.0525  -0.0239   0.0724   0.0486   0.0763   1.9396   0.8763   2.5157   1.0052 -0.5760649 1.333585 
1 1 1    0   42   46 o   2.3740   0.6810   0.0370   0.0508   0.0510   0.0696   0.0212   0.0742   2.4774   0.9693   2.2706   0.9568 0.2067375 1.362033 
1 1 1    0   42   47 o   3.5400   0.6119   0.1401   0.0437   0.1015   0.0595   0.1851   0.0643   3.0024   0.9113   4.0777   0.8170 -1.075367 1.223897 
1 1 1    0   42   48 o   2.1098   0.6137   0.0225   0.0422   0.0390   0.0572   0.0025   0.0626   2.2384   0.8778   1.9812   0.8580 0.2572296 1.227447 
1 1 1    0   43    0 o   7.4521   1.7511   0.7394   0.3275   0.7394   0.3275   0.7394   0.3275   7.4521   2.4764   7.4521   2.4764 0.000000 0.000000 
1 1 1    0   43    1 o   15.338   0.7710   2.4017   0.2361   2.2813   0.3226   2.5407   0.3465   14.928   1.0804   15.747   1.1003 -0.8190985 1.542031 
1 1 1    0   43    2 o   8.3554   1.4076   0.7804   0.2321   0.7280   0.3235   0.8361   0.3333   8.0547   2.0120   8.6561   1.9691 -0.6014538 2.815204 
1 1 1    0   43    3 o   9.0650   1.3252   0.9212   0.2367   1.2310   0.3309   0.5967   0.3387   10.838   1.5267   7.2918   2.1666 3.546467 2.650469 
1 1 1    0   43    4 o   6.9264   1.5408   0.5316   0.2385   0.5722   0.3343   0.4895   0.3405   7.1495   2.1580   6.7033   2.1999 0.4462314 3.081609 
1 1 1    0   43    5 o   12.419   0.9455   1.6005   0.2348   1.6029   0.3294   1.5980   0.3347   12.432   1.3250   12.405   1.3491 0.2731037E-01 1.890911 
1 1 1    0   43    6 o   11.299   0.9924   1.3338   0.2236   1.2312   0.3182   1.4340   0.3143   10.847   1.4667   11.751   1.3372 -0.9033251 1.984758 
1 1 1    0   43    7 o   6.7838   1.4831   0.5126   0.2213   0.5020   0.3211   0.5222   0.3055   6.7294   2.1316   6.8383   2.0627 -0.1089616 2.966220 
1 1 1    0   43    8 o   10.646   1.0636   1.1786   0.2251   1.3642   0.3385   1.0314   0.3014   11.396   1.4852   9.8962   1.5228 1.499415 2.127125 
1 1 1    0   43    9 o   21.764   0.5460   4.8136   0.2372   4.5421   0.3392   5.0731   0.3317   21.150   0.8020   22.377   0.7411 -1.226851 1.091959 
1 1 1    0   43   10 o   13.731   0.7352   1.9403   0.2012   1.7569   0.2844   2.1240   0.2847   13.062   1.0885   14.399   0.9887 -1.336301 1.470471 
1 1 1    0   43   11 o   6.7343   1.3968   0.5142   0.2004   0.5299   0.2792   0.4974   0.2879   6.8345   1.9476   6.6341   2.0029 0.2004514 2.793653 
1 1 1    0   43   12 o   4.6303   1.3142   0.1440   0.1859   0.1740   0.2649   0.1149   0.2609   4.7772   1.8845   4.4833   1.8323 0.2939358 2.628405 
1 1 1    0   43   13 o   9.5372   0.9823   0.9613   0.1873   0.9636   0.2619   0.9589   0.2680   9.5556   1.3704   9.5188   1.4076 0.3682232E-01 1.964521 
1 1 1    0   43   14 f   13.065   0.7071   1.7600   0.1847   1.8221   0.2611   1.6978   0.2612   13.303   0.9813   12.827   1.0183 0.4760370 1.414207 
1 1 1    0   43   15 o   4.3571   1.2490   0.1013   0.1745  -0.0109   0.2459   0.2150   0.2476   3.8447   1.6825   4.8695   1.8464 -1.024781 2.497941 
1 1 1    0   43   16 o   6.6243   1.2425   0.5015   0.1725   0.3480   0.2433   0.6566   0.2446   5.6124   1.8596   7.6361   1.6483 -2.023684 2.484990 
1 1 1    0   43   17 o   4.9512   1.2848   0.2415   0.1673   0.2731   0.2388   0.2109   0.2344   5.1350   1.8340   4.7675   1.7999 0.3674550 2.569666 
1 1 1    0   43   18 o   10.097   0.7974   1.0671   0.1609   1.1155   0.2324   1.0225   0.2231   10.317   1.1262   9.8763   1.1293 0.4404659 1.594877 
1 1 1    0   43   19 o   8.8691   0.8796   0.8353   0.1559   0.8656   0.2245   0.8070   0.2168   9.0247   1.2437   8.7135   1.2441 0.3111315 1.759107 
1 1 1    0   43   20 o   5.5601   1.2137   0.3494   0.1535   0.2356   0.2147   0.4682   0.2194   4.7811   1.7361   6.3392   1.6966 -1.558124 2.427418 
1 1 1    0   43   21 o   5.7137   1.1202   0.3640   0.1452   0.5822   0.2095   0.1625   0.2014   7.1505   1.5118   4.2769   1.6534 2.873626 2.240402 
1 1 1    0   43   22 o   8.3671   0.8305   0.7480   0.1390   0.7436   0.1948   0.7526   0.1982   8.3453   1.1673   8.3888   1.1815 -0.4354382E-01 1.660913 
1 1 1    0   43   23 o   2.8370   0.9394  -0.1680   0.1362  -0.2757   0.1948  -0.0650   0.1905   2.5533   1.2358   3.1207   1.4153 -0.5674314 1.878881 
1 1 1    0   43   24 o   6.2363   1.0560   0.4531   0.1301   0.4320   0.1856   0.4735   0.1825   6.0710   1.5283   6.4016   1.4576 -0.3305740 2.111964 
1 1 1    0   43   25 o   3.5627   1.0491   0.0663   0.1251   0.0155   0.1802   0.1136   0.1739   3.3351   1.4499   3.7902   1.5166 -0.4551105 2.098155 
1 1 1    0   43   26 o   5.0733   1.1038   0.3065   0.1243   0.2558   0.1827   0.3503   0.1697   4.7110   1.6115   5.4355   1.5087 -0.7245612 2.207532 
1 1 1    0   43   27 o   10.887   0.5447   1.2348   0.1181   1.0975   0.1656   1.3769   0.1685   10.249   0.8077   11.524   0.7310 -1.275510 1.089397 
1 1 1    0   43   28 o   3.4224   1.0091   0.0648   0.1177  -0.0115   0.1792   0.1228   0.1561   3.1596   1.4048   3.6853   1.4489 -0.5257113 2.018128 
1 1 1    0   43   29 o   6.7990   0.9162   0.5374   0.1201   0.5538   0.1583   0.5152   0.1844   7.0737   1.1190   6.5242   1.4511 0.5494876 1.832405 
1 1 1    0   43   30 o   3.2436   0.9682   0.0617   0.1078   0.0478   0.1509   0.0761   0.1542   3.1574   1.3485   3.3299   1.3896 -0.1724694 1.936367 
1 1 1    0   43   31 o   6.3456   0.8643   0.4752   0.1055   0.4523   0.1430   0.5024   0.1562   6.1948   1.1973   6.4963   1.2468 -0.3014092 1.728580 
1 1 1    0   43   32 o   2.6438   0.8553  -0.0390   0.1018  -0.0127   0.1373  -0.0710   0.1516   2.6969   1.2133   2.5907   1.2058 0.1061959 1.710572 
1 1 1    0   43   33 o   4.9613   0.8982   0.3054   0.0898   0.3342   0.1283   0.2778   0.1256   5.2139   1.2457   4.7086   1.2943 0.5052795 1.796332 
1 1 1    0   43   34 o   8.1432   0.5124   0.7025   0.0832   0.7825   0.1227   0.6343   0.1132   8.5767   0.7151   7.7097   0.7340 0.8670344 1.024738 
1 1 1    0   43   35 o   10.851   0.3680   1.2156   0.0797   1.2413   0.1172   1.1935   0.1087   10.948   0.5352   10.755   0.5052 0.1926479 0.7359468 
1 1 1    0   43   36 o   5.0846   0.7042   0.2963   0.0699   0.3172   0.0954   0.2720   0.1026   5.3742   0.8871   4.7949   1.0940 0.5793490 1.408487 
1 1 1    0   43   37 o   2.6695   0.7875   0.0422   0.0699   0.0316   0.0959   0.0543   0.1021   2.5655   1.0847   2.7734   1.1419 -0.2079120 1.575010 
1 1 1    0   43   38 o   4.5698   0.7203   0.2456   0.0642   0.2732   0.0871   0.2131   0.0948   4.9147   0.9206   4.2249   1.1080 0.6898627 1.440564 
1 1 1    0   43   39 o   2.7542   0.7645   0.0559   0.0653   0.1121   0.0910  -0.0040   0.0939   3.1840   1.1325   2.3245   1.0272 0.8594842 1.528948 
1 1 1    0   43   40 o   2.0410   0.6621  -0.0416   0.0615  -0.0249   0.0852  -0.0598   0.0890   2.1041   0.9508   1.9778   0.9218 0.1263077 1.324243 
1 1 1    0   43   41 o   4.3749   0.6402   0.2206   0.0549   0.2722   0.0749   0.1610   0.0806   5.0470   0.7422   3.7028   1.0433 1.344135 1.280352 
1 1 1    0   43   42 o   2.2873   0.6592   0.0168   0.0522   0.0736   0.0707  -0.0515   0.0775   2.7116   0.9947   1.8629   0.8652 0.8487048 1.318335 
1 1 1    0   43   43 o   1.8263   0.5863  -0.0440   0.0492   0.0095   0.0679  -0.1036   0.0716   2.1038   0.9016   1.5489   0.7496 0.5549058 1.172524 
1 1 1    0   43   44 o   2.4911   0.6338   0.0516   0.0452   0.1037   0.0615  -0.0092   0.0665   3.0307   0.9282   1.9515   0.8632 1.079204 1.267530 
1 1 1    0   43   45 o   1.9737   0.5937   0.0069   0.0419   0.0266   0.0576  -0.0152   0.0610   2.1194   0.8628   1.8280   0.8159 0.2914388 1.187476 
1 1 1    0   43   46 o   2.9772   0.5808   0.0973   0.0367   0.0673   0.0503   0.1317   0.0537   2.5208   0.8451   3.4337   0.7968 -0.9128697 1.161509 
1 1 1    0   44    0 o   12.050   0.8497   1.5275   0.2843   1.5275   0.2843   1.5275   0.2843   12.050   1.2016   12.050   1.2016 0.000000 0.000000 
1 1 1    0   44    1 o   13.351   0.7410   1.8589   0.1961   1.6182   0.2813   2.0867   0.2736   12.467   1.1281   14.234   0.9612 -1.767574 1.482031 
1 1 1    0   44    2 o   5.4326   1.3880   0.3030   0.1953   0.2431   0.2870   0.3548   0.2667   5.1632   1.9790   5.7019   1.9468 -0.5386596 2.776032 
1 1 1    0   44    3 f   16.573   0.6573   2.8401   0.2161   2.6700   0.3205   2.9819   0.2926   16.081   0.9966   17.064   0.8573 -0.9831219 1.314601 
1 1 1    0   44    4 o   14.090   0.7880   2.0666   0.2220   2.0447   0.3130   2.0889   0.3150   14.013   1.1168   14.166   1.1119 -0.1531487 1.575940 
1 1 1    0   44    5 o   6.6653   1.3723   0.5219   0.1989   0.3910   0.2976   0.6276   0.2674   5.9428   2.0547   7.3878   1.8196 -1.444932 2.744532 
1 1 1    0   44    6 o   6.0979   1.3703   0.4216   0.1887   0.3653   0.2618   0.4825   0.2721   5.7394   1.9291   6.4565   1.9466 -0.7171788 2.740505 
1 1 1    0   44    7 o   4.0709   1.2224   0.0392   0.1772   0.1265   0.2455  -0.0556   0.2559   4.3971   1.7841   3.7448   1.6715 0.6523514 2.444744 
1 1 1    0   44    8 o   7.2608   1.2242   0.6033   0.1755   0.5953   0.2441   0.6119   0.2524   7.2179   1.7141   7.3037   1.7483 -0.8583927E-01 2.448414 
1 1 1    0   44    9 o   12.668   0.7322   1.6800   0.1839   1.4584   0.2634   1.8905   0.2568   11.810   1.1152   13.527   0.9491 -1.717868 1.464433 
1 1 1    0   44   10 o   8.3341   1.0880   0.7750   0.1745   0.7756   0.2464   0.7745   0.2473   8.3391   1.5348   8.3291   1.5425 0.9962082E-02 2.175994 
1 1 1    0   44   11 f   3.8319   1.1636   0.0151   0.1633  -0.0760   0.2289   0.1094   0.2329   3.4479   1.5581   4.2160   1.7285 -0.7680705 2.327141 
1 1 1    0   44   12 o   7.8644   1.0925   0.6967   0.1648   0.6948   0.2223   0.6990   0.2457   7.8965   1.4624   7.8323   1.6234 0.6412697E-01 2.184931 
1 1 1    0   44   13 f   8.6591   0.8998   0.8020   0.1558   0.7754   0.2184   0.8296   0.2222   8.5078   1.2836   8.8104   1.2612 -0.3026047 1.799515 
1 1 1    0   44   14 o   5.5564   1.2098   0.3565   0.1502   0.4301   0.2098   0.2791   0.2152   6.0743   1.6742   5.0385   1.7468 1.035714 2.419571 
1 1 1    0   44   15 o   14.577   0.5085   2.1739   0.1481   2.0384   0.2056   2.3202   0.2135   14.101   0.7289   15.054   0.7091 -0.9529915 1.016921 
1 1 1    0   44   16 o   10.919   0.6535   1.2449   0.1422   1.1340   0.2011   1.3559   0.2012   10.411   0.9659   11.427   0.8805 -1.015963 1.306977 
1 1 1    0   44   17 o   5.0945   1.1439   0.2922   0.1375   0.4094   0.1938   0.1733   0.1952   5.9076   1.6004   4.2815   1.6347 1.626091 2.287704 
1 1 1    0   44   18 o   5.2640   1.1114   0.3203   0.1320   0.2013   0.1880   0.4359   0.1852   4.4128   1.6223   6.1151   1.5194 -1.702314 2.222752 
1 1 1    0   44   19 o   4.1401   1.0851   0.1435   0.1293   0.0038   0.1816   0.2872   0.1842   3.3058   1.4463   4.9745   1.6180 -1.668693 2.170160 
1 1 1    0   44   20 o   4.4701   1.0056   0.1761   0.1259  -0.0727   0.1795   0.4171   0.1767   2.9759   1.3563   5.9643   1.4849 -2.988406 2.011111 
1 1 1    0   44   21 o   4.3972   1.0912   0.2116   0.1213   0.1488   0.1751   0.2696   0.1682   3.9873   1.5415   4.8071   1.5448 -0.8197970 2.182350 
1 1 1    0   44   22 o   10.267   0.5924   1.1077   0.1201   0.9040   0.1679   1.3212   0.1719   9.2561   0.9070   11.277   0.7624 -2.020943 1.184868 
1 1 1    0   44   23 o   10.863   0.5286   1.2287   0.1147   1.3024   0.1619   1.1545   0.1624   11.204   0.7224   10.522   0.7718 0.6823645 1.057185 
1 1 1    0   44   24 o   7.3516   0.7345   0.5864   0.1079   0.5619   0.1521   0.6112   0.1532   7.1859   1.0586   7.5173   1.0187 -0.3314223 1.469097 
1 1 1    0   44   25 o   9.3217   0.5492   0.9147   0.1024   0.9230   0.1444   0.9063   0.1451   9.3677   0.7710   9.2758   0.7824 0.9199524E-01 1.098403 
1 1 1    0   44   26 o   3.5625   0.9908   0.1222   0.1030   0.1339   0.1526   0.1124   0.1395   3.6610   1.4343   3.4640   1.3673 0.1969769 1.981642 
1 1 1    0   44   27 o   5.4471   0.8830   0.3627   0.0990   0.2319   0.1430   0.4831   0.1371   4.3170   1.4255   6.5773   1.0424 -2.260276 1.765957 
1 1 1    0   44   28 o   8.8041   0.5228   0.8257   0.0920   0.8274   0.1312   0.8241   0.1291   8.8086   0.7449   8.7995   0.7338 0.9132385E-02 1.045627 
1 1 1    0   44   29 o   6.1676   0.7651   0.4412   0.0915   0.4553   0.1238   0.4243   0.1359   6.3834   0.9698   5.9518   1.1837 0.4316092 1.530299 
1 1 1    0   44   30 o   2.7266   0.8346   0.0257   0.0838   0.0347   0.1167   0.0160   0.1204   2.7630   1.1833   2.6903   1.1772 0.7269406E-01 1.669177 
1 1 1    0   44   31 o   3.2268   0.8701   0.1085   0.0780   0.0994   0.1083   0.1182   0.1125   3.1434   1.2133   3.3101   1.2476 -0.1666887 1.740278 
1 1 1    0   44   32 o   6.8892   0.5211   0.5062   0.0716   0.4617   0.0997   0.5537   0.1030   6.5625   0.7599   7.2159   0.7134 -0.6534171 1.042284 
1 1 1    0   44   33 o   3.9982   0.8557   0.1950   0.0742   0.1997   0.1040   0.1902   0.1060   4.0489   1.2000   3.9474   1.2202 0.1015246 1.711383 
1 1 1    0   44   34 o   2.7836   0.8185   0.0453   0.0772  -0.0021   0.1119   0.0882   0.1065   2.5187   1.1162   3.0486   1.1974 -0.5299206 1.636928 
1 1 1    0   44   35 o   2.4027   0.7530  -0.0051   0.0720   0.0119   0.0989  -0.0245   0.1052   2.4694   1.0738   2.3359   1.0558 0.1335700 1.505906 
1 1 1    0   44   36 f   2.5729   0.7762   0.0236   0.0715   0.0539   0.1003  -0.0079   0.1021   2.7563   1.1328   2.3896   1.0616 0.3667207 1.552469 
1 1 1    0   44   37 f   3.7501   0.8226   0.1673   0.0677   0.1534   0.0908   0.1847   0.1018   3.5981   1.1323   3.9021   1.1936 -0.3039372 1.645184 
1 1 1    0   44   38 o   2.2143   0.6978  -0.0130   0.0628  -0.0108   0.0871  -0.0155   0.0906   2.2073   0.9806   2.2214   0.9930 -0.1414466E-01 1.395590 
1 1 1    0   44   39 o   2.1275   0.6531  -0.0002   0.0526   0.0268   0.0721  -0.0308   0.0769   2.2912   0.9530   1.9639   0.8932 0.3272898 1.306113 
1 1 1    0   44   40 f   3.1943   0.6687   0.1159   0.0491   0.1640   0.0673   0.0613   0.0717   3.7957   0.8988   2.5930   0.9905 1.202766 1.337492 
1 1 1    0   44   41 o   4.4790   0.4790   0.2120   0.0428   0.2108   0.0583   0.2134   0.0630   4.4746   0.6512   4.4833   0.7025 -0.8713722E-02 0.9579060 
1 1 1    0   44   42 o   3.8627   0.5321   0.1609   0.0402   0.1239   0.0544   0.2051   0.0595   3.3197   0.8229   4.4056   0.6748 -1.085857 1.064235 
1 1 1    0   44   43 o   1.9740   0.5898   0.0114   0.0403   0.0233   0.0544  -0.0032   0.0600   2.0474   0.8367   1.9006   0.8315 0.1468366 1.179590 
1 1 1    0   44   44 o   1.9367   0.6124  -0.0163   0.0479  -0.0081   0.0745  -0.0220   0.0625   2.0676   0.9141   1.8057   0.8151 0.2618895 1.224741 
1 1 1    0   45    0 o   4.1572   1.5860   0.2869   0.2558   0.2869   0.2558   0.2869   0.2558   4.1572   2.2429   4.1572   2.2429 0.000000 0.000000 
1 1 1    0   45    1 o   6.4589   1.3309   0.5060   0.1845   0.4221   0.2656   0.5843   0.2566   5.9373   1.9429   6.9806   1.8193 -1.043288 2.661758 
1 1 1    0   45    2 o   5.8484   1.3031   0.4024   0.1695   0.3609   0.2274   0.4542   0.2542   5.5564   1.7972   6.1403   1.8874 -0.5839057 2.606144 
1 1 1    0   45    3 o   3.5431   1.0975  -0.0411   0.1562   0.1066   0.2199  -0.1914   0.2219   4.0753   1.6768   3.0108   1.4166 1.064414 2.195064 
1 1 1    0   45    4 o   7.5180   1.0540   0.6441   0.1546   0.7871   0.2172   0.4973   0.2201   8.5399   1.2716   6.4961   1.6813 2.043807 2.108002 
1 1 1    0   45    5 o   8.4609   0.9451   0.7852   0.1553   0.6767   0.2144   0.9049   0.2251   7.7462   1.4379   9.1756   1.2267 -1.429414 1.890111 
1 1 1    0   45    6 o   3.2793   1.0428  -0.0532   0.1433  -0.0719   0.1977  -0.0325   0.2080   3.1662   1.4378   3.3923   1.5108 -0.2260737 2.085603 
1 1 1    0   45    7 o   8.6216   0.8675   0.8121   0.1425   0.6204   0.1982   1.0173   0.2050   7.4287   1.3853   9.8145   1.0446 -2.385804 1.735026 
1 1 1    0   45    8 o   14.398   0.5077   2.1286   0.1461   2.1127   0.2024   2.1458   0.2111   14.349   0.7052   14.447   0.7305 -0.9880066E-01 1.015362 
1 1 1    0   45    9 o   3.7206   1.1158   0.0574   0.1443   0.0653   0.2062   0.0500   0.2020   3.7695   1.5918   3.6717   1.5639 0.9783173E-01 2.231542 
1 1 1    0   45   10 o   9.7582   0.7542   1.0112   0.1465   1.0225   0.2182   1.0020   0.1978   9.7805   1.1152   9.7359   1.0157 0.4463100E-01 1.508445 
1 1 1    0   45   11 o   7.0861   1.0225   0.5748   0.1399   0.6398   0.2031   0.5161   0.1930   7.5000   1.4061   6.6722   1.4848 0.8277946 2.044930 
1 1 1    0   45   12 o   5.2125   1.1507   0.3167   0.1353   0.3979   0.1957   0.2424   0.1873   5.7694   1.6265   4.6557   1.6282 1.113667 2.301420 
1 1 1    0   45   13 f   8.7409   0.8018   0.8246   0.1399   0.8476   0.1938   0.7997   0.2021   8.8922   1.0897   8.5897   1.1765 0.3024178 1.603612 
1 1 1    0   45   14 o   9.5105   0.6888   0.9562   0.1306   0.8570   0.1807   1.0645   0.1889   8.9774   1.0067   10.044   0.9405 -1.066082 1.377661 
1 1 1    0   45   15 o   13.366   0.4901   1.8378   0.1309   1.7351   0.1803   1.9519   0.1902   12.971   0.6950   13.760   0.6911 -0.7888279 0.9801700 
1 1 1    0   45   16 o   5.6262   1.0752   0.3784   0.1239   0.3587   0.1730   0.3992   0.1775   5.4739   1.5244   5.7785   1.5168 -0.3046112 2.150484 
1 1 1    0   45   17 o   4.7176   1.0822   0.2619   0.1201   0.3303   0.1659   0.1864   0.1741   5.2465   1.5030   4.1887   1.5575 1.057845 2.164433 
1 1 1    0   45   18 o   5.1494   1.0479   0.3211   0.1153   0.3745   0.1600   0.2633   0.1664   5.6029   1.4241   4.6959   1.5377 0.9070287 2.095873 
1 1 1    0   45   19 o   6.4933   0.8820   0.4828   0.1111   0.3319   0.1527   0.6523   0.1619   5.2471   1.4204   7.7395   1.0459 -2.492337 1.763941 
1 1 1    0   45   20 o   6.7011   0.7903   0.5045   0.1028   0.4401   0.1446   0.5703   0.1461   6.1694   1.2155   7.2328   1.0103 -1.063421 1.580555 
1 1 1    0   45   21 f   7.9322   0.6349   0.6797   0.0998   0.7868   0.1423   0.5759   0.1400   8.5922   0.8278   7.2723   0.9628 1.319918 1.269754 
1 1 1    0   45   22 o   4.2783   0.9890   0.2251   0.0974   0.2313   0.1372   0.2187   0.1383   4.3316   1.3953   4.2249   1.4020 0.1067219 1.977954 
1 1 1    0   45   23 f   5.7709   0.8246   0.3967   0.0932   0.5074   0.1312   0.2842   0.1323   6.7691   0.9694   4.7727   1.3342 1.996388 1.649239 
1 1 1    0   45   24 o   2.9015   0.8758   0.0391   0.0915   0.0844   0.1287  -0.0072   0.1301   3.1464   1.2866   2.6567   1.1886 0.4896343 1.751628 
1 1 1    0   45   25 o   3.0777   0.8870   0.0768   0.0871   0.1123   0.1230   0.0409   0.1234   3.3050   1.2891   2.8504   1.2187 0.4545746 1.773913 
1 1 1    0   45   26 o   4.6697   0.9169   0.2779   0.0898   0.2317   0.1366   0.3132   0.1192   4.2566   1.3933   5.0829   1.1922 -0.8262844 1.833743 
1 1 1    0   45   27 o   4.0290   0.8302   0.1880   0.0785   0.0795   0.1086   0.3067   0.1136   2.9972   1.1988   5.0607   1.1487 -2.063487 1.660361 
1 1 1    0   45   28 f   6.7273   0.5350   0.4857   0.0718   0.5123   0.1007   0.4581   0.1025   6.9326   0.7264   6.5220   0.7857 0.4106545 1.070078 
1 1 1    0   45   29 o   3.1860   0.8488   0.1069   0.0746   0.1283   0.0977   0.0768   0.1157   3.3528   1.1754   3.0192   1.2249 0.3335679 1.697607 
1 1 1    0   45   30 o   5.8158   0.6034   0.3690   0.0701   0.3713   0.0975   0.3666   0.1009   5.8449   0.8341   5.7867   0.8722 0.5814314E-01 1.206811 
1 1 1    0   45   31 o   2.6306   0.7810   0.0360   0.0702   0.0596   0.0984   0.0116   0.1000   2.7822   1.1294   2.4791   1.0791 0.3030896 1.562024 
1 1 1    0   45   32 o   2.9029   0.7990   0.0787   0.0667   0.0802   0.0932   0.0772   0.0955   2.9084   1.1249   2.8975   1.1349 0.1088905E-01 1.597920 
1 1 1    0   45   33 o   3.2300   0.8076   0.1110   0.0681   0.1650   0.0965   0.0573   0.0962   3.7118   1.1674   2.7483   1.1163 0.9635005 1.615277 
1 1 1    0   45   34 o   3.1328   0.7668   0.1027   0.0604   0.0588   0.0819   0.1549   0.0894   2.6498   1.0469   3.6159   1.1207 -0.9661236 1.533621 
1 1 1    0   45   35 o   2.4102   0.7051   0.0329   0.0553   0.0257   0.0751   0.0414   0.0818   2.3145   0.9680   2.5060   1.0254 -0.1914935 1.410192 
1 1 1    0   45   36 o   2.8940   0.7249   0.0857   0.0529   0.0612   0.0709   0.1165   0.0795   2.5863   0.9860   3.2017   1.0627 -0.6154504 1.449733 
1 1 1    0   45   37 o   2.3093   0.6575   0.0235   0.0503   0.0748   0.0701  -0.0309   0.0722   2.7213   0.9917   1.8972   0.8635 0.8240459 1.314977 
1 1 1    0   45   38 o   2.2226   0.6391   0.0176   0.0482   0.0670   0.0666  -0.0365   0.0697   2.6161   0.9653   1.8291   0.8378 0.7870655 1.278134 
1 1 1    0   45   39 o   3.1044   0.6798   0.1085   0.0461   0.1029   0.0605   0.1161   0.0711   3.0204   0.9192   3.1883   1.0018 -0.1679504 1.359622 
1 1 1    0   45   40 o   2.5218   0.6722   0.0566   0.0472   0.0802   0.0667   0.0328   0.0669   2.7601   0.9712   2.2836   0.9296 0.4764903 1.344372 
1 1 1    0   45   41 o   1.9243   0.5977  -0.0059   0.0445   0.0047   0.0618  -0.0174   0.0642   1.9859   0.8560   1.8626   0.8342 0.1233008 1.195303 
1 1 1    0   46    0 o   3.4252   1.3076   0.1929   0.1740   0.1929   0.1740   0.1929   0.1740   3.4252   1.8492   3.4252   1.8492 0.000000 0.000000 
1 1 1    0   46    1 o   3.2812   1.0006   0.0095   0.1231  -0.0727   0.1738   0.0922   0.1743   2.9119   1.3293   3.6504   1.4959 -0.7385347 2.001206 
1 1 1    0   46    2 o   4.3153   1.1085   0.1977   0.1274   0.1199   0.1871   0.2651   0.1740   3.8699   1.5627   4.7608   1.5727 -0.8908889 2.217084 
1 1 1    0   46    3 o   9.0078   0.6856   0.8620   0.1234   0.9051   0.1757   0.8200   0.1734   9.2403   0.9507   8.7754   0.9880 0.4649410 1.371146 
1 1 1    0   46    4 o   7.0625   0.9585   0.5714   0.1319   0.6258   0.1818   0.5110   0.1917   7.5524   1.2038   6.5726   1.4920 0.9797249 1.917100 
1 1 1    0   46    5 o   4.0968   1.0935   0.1247   0.1331  -0.0240   0.1789   0.3091   0.1991   3.1317   1.3976   5.0619   1.6822 -1.930181 2.187022 
1 1 1    0   46    6 o   6.2700   1.0424   0.4762   0.1305   0.5825   0.1788   0.3549   0.1909   7.1495   1.2980   5.3906   1.6315 1.758832 2.084870 
1 1 1    0   46    7 o   3.5463   0.9939   0.0131   0.1256   0.2467   0.1769  -0.2245   0.1784   4.6050   1.5848   2.4875   1.1998 2.117451 1.987754 
1 1 1    0   46    8 f   10.480   0.5883   1.1550   0.1222   0.9713   0.1704   1.3498   0.1754   9.5852   0.8889   11.376   0.7710 -1.790586 1.176655 
1 1 1    0   46    9 o   5.8465   1.0325   0.4101   0.1207   0.3762   0.1716   0.4432   0.1698   5.5749   1.5044   6.1182   1.4147 -0.5433230 2.065093 
1 1 1    0   46   10 o   4.6969   1.0859   0.2633   0.1169   0.2857   0.1739   0.2448   0.1580   4.8492   1.5720   4.5446   1.4984 0.3046255 2.171748 
1 1 1    0   46   11 o   6.7605   0.8352   0.5136   0.1101   0.4615   0.1536   0.5688   0.1580   6.3219   1.2592   7.1991   1.0974 -0.8771992 1.670313 
1 1 1    0   46   12 o   9.1750   0.5911   0.8932   0.1079   0.7889   0.1516   1.0001   0.1536   8.6028   0.8814   9.7471   0.7879 -1.144267 1.182210 
1 1 1    0   46   13 o   2.7280   0.8820  -0.0884   0.1095  -0.1843   0.1462   0.0339   0.1652   2.2459   1.0840   3.2101   1.3917 -0.9641979 1.764031 
1 1 1    0   46   14 o   14.010   0.4064   2.0216   0.1138   1.9675   0.1568   2.0817   0.1653   13.818   0.5674   14.203   0.5819 -0.3844652 0.8127792 
1 1 1    0   46   15 o   3.9036   0.9771   0.1710   0.0993   0.2426   0.1394   0.0974   0.1414   4.4401   1.4042   3.3671   1.3590 1.072981 1.954165 
1 1 1    0   46   16 o   4.9681   0.9826   0.3088   0.1018   0.2787   0.1446   0.3384   0.1435   4.7078   1.4189   5.2285   1.3596 -0.5206709 1.965162 
1 1 1    0   46   17 o   2.8860   0.8917   0.0187   0.0982  -0.0150   0.1384   0.0529   0.1394   2.7150   1.2201   3.0570   1.3007 -0.3419719 1.783412 
1 1 1    0   46   18 o   9.9418   0.4830   1.0441   0.0947   0.8373   0.1308   1.2722   0.1374   8.8617   0.7380   11.022   0.6232 -2.160210 0.9659234 
1 1 1    0   46   19 o   3.0409   0.9065   0.0586   0.0952   0.0954   0.1352   0.0225   0.1340   3.2486   1.3219   2.8333   1.2409 0.4152944 1.813088 
1 1 1    0   46   20 o   4.3838   0.8904   0.2334   0.0900   0.3603   0.1291   0.1133   0.1255   5.4449   1.2161   3.3226   1.3008 2.122374 1.780768 
1 1 1    0   46   21 o   4.3402   0.9194   0.2346   0.0880   0.1778   0.1227   0.2948   0.1263   3.8178   1.3196   4.8626   1.2807 -1.044753 1.838855 
1 1 1    0   46   22 o   4.9285   0.8325   0.2938   0.0810   0.2959   0.1123   0.2915   0.1169   4.9663   1.1519   4.8907   1.2022 0.7561588E-01 1.664939 
1 1 1    0   46   23 o   4.2751   0.8393   0.2206   0.0786   0.1331   0.1098   0.3128   0.1127   3.4251   1.2416   5.1250   1.1296 -1.699954 1.678571 
1 1 1    0   46   24 o   3.9952   0.8370   0.1911   0.0757   0.2681   0.1076   0.1156   0.1066   4.7220   1.1485   3.2683   1.2179 1.453717 1.674072 
1 1 1    0   46   25 o   2.5352   0.7805  -0.0031   0.0782  -0.0816   0.1153   0.0640   0.1066   2.1975   1.0309   2.8729   1.1721 -0.6753612 1.560958 
1 1 1    0   46   26 o   2.8419   0.8269   0.0448   0.0807  -0.0376   0.1200   0.1129   0.1091   2.4283   1.1074   3.2554   1.2282 -0.8271017 1.653714 
1 1 1    0   46   27 o   2.8325   0.8018   0.0555   0.0730   0.1163   0.1011  -0.0107   0.1055   3.2551   1.1903   2.4098   1.0746 0.8452559 1.603575 
1 1 1    0   46   28 o   2.7695   0.8049   0.0545   0.0717   0.0602   0.1019   0.0490   0.1008   2.8124   1.1467   2.7266   1.1299 0.8577704E-01 1.609806 
1 1 1    0   46   29 o   2.9666   0.7898   0.0837   0.0682   0.1330   0.0885   0.0117   0.1070   3.3862   1.1214   2.5471   1.1124 0.8390977 1.579566 
1 1 1    0   46   30 o   2.1895   0.6891  -0.0162   0.0616  -0.0449   0.0869   0.0129   0.0875   2.0215   0.9299   2.3576   1.0173 -0.3361008 1.378264 
1 1 1    0   46   31 o   1.9435   0.6351  -0.0483   0.0581  -0.0481   0.0811  -0.0485   0.0833   1.9300   0.8920   1.9570   0.9042 -0.2696431E-01 1.270130 
1 1 1    0   46   32 o   3.3758   0.7075   0.1213   0.0575   0.0382   0.0793   0.2136   0.0836   2.4575   1.0083   4.2940   0.9927 -1.836568 1.414947 
1 1 1    0   46   33 o   2.8750   0.7102   0.0843   0.0516   0.0499   0.0708   0.1232   0.0754   2.4781   0.9755   3.2719   1.0324 -0.7938316 1.420339 
1 1 1    0   46   34 o   3.0799   0.6851   0.0998   0.0501   0.0481   0.0682   0.1607   0.0740   2.4371   0.9576   3.7227   0.9800 -1.285620 1.370225 
1 1 1    0   46   35 o   2.5743   0.6959   0.0595   0.0496   0.0546   0.0656   0.0662   0.0759   2.4779   0.9474   2.6707   1.0195 -0.1928189 1.391711 
1 1 1    0   46   36 o   2.3828   0.6652   0.0444   0.0467   0.0476   0.0620   0.0402   0.0709   2.3748   0.9176   2.3907   0.9633 -0.1585817E-01 1.330352 
1 1 1    0   46   37 o   2.0496   0.6154   0.0117   0.0439   0.0069   0.0605   0.0170   0.0639   1.9854   0.8512   2.1137   0.8891 -0.1282980 1.230844 
1 1 1    0   46   38 o   1.8661   0.5819  -0.0075   0.0423  -0.0058   0.0580  -0.0095   0.0619   1.8504   0.8133   1.8818   0.8324 -0.3136516E-01 1.163711 
1 1 1    0   47    0 o   2.8923   1.1499   0.1391   0.1408   0.1391   0.1408   0.1391   0.1408   2.8923   1.6263   2.8923   1.6263 0.000000 0.000000 
1 1 1    0   47    1 o   7.6024   0.6534   0.6311   0.0987   0.5583   0.1398   0.7035   0.1395   7.1241   0.9815   8.0807   0.8629 -0.9565768 1.306891 
1 1 1    0   47    2 o   4.0562   0.9865   0.1942   0.0996   0.2568   0.1411   0.1320   0.1407   4.5395   1.4083   3.5730   1.3817 0.9664950 1.972929 
1 1 1    0   47    3 o   3.5924   0.9561   0.1243   0.1006   0.0213   0.1452   0.2194   0.1395   2.9589   1.2939   4.2260   1.4080 -1.267098 1.912231 
1 1 1    0   47    4 o   6.2979   0.7932   0.4558   0.0973   0.4931   0.1363   0.4171   0.1390   6.6590   1.0234   5.9369   1.2122 0.7220631 1.586467 
1 1 1    0   47    5 o   7.1731   0.7173   0.5827   0.0970   0.7399   0.1381   0.4293   0.1364   8.2944   0.8324   6.0519   1.1685 2.242550 1.434641 
1 1 1    0   47    6 o   4.8050   0.9578   0.2853   0.0981   0.2140   0.1348   0.3656   0.1431   4.1635   1.3840   5.4466   1.3244 -1.283074 1.915542 
1 1 1    0   47    7 o   7.5574   0.6384   0.6260   0.0961   0.6663   0.1339   0.5832   0.1381   7.8430   0.8538   7.2719   0.9492 0.5710635 1.276739 
1 1 1    0   47    8 o   4.6394   0.9129   0.2673   0.1004   0.4231   0.1391   0.0980   0.1450   5.9432   1.2123   3.3357   1.3653 2.607501 1.825835 
1 1 1    0   47    9 o   5.3006   0.9510   0.3537   0.1019   0.4195   0.1462   0.2914   0.1422   5.8395   1.2863   4.7616   1.4010 1.077815 1.901907 
1 1 1    0   47   10 o   5.1631   0.9118   0.3404   0.1000   0.4751   0.1397   0.1990   0.1431   6.3376   1.1438   3.9887   1.4203 2.348841 1.823603 
1 1 1    0   47   11 o   6.8335   0.7888   0.5454   0.1040   0.6330   0.1474   0.4587   0.1467   7.5185   0.9800   6.1484   1.2362 1.370102 1.577528 
1 1 1    0   47   12 o   4.3942   0.9615   0.2454   0.0937   0.2125   0.1310   0.2798   0.1341   4.1055   1.3647   4.6829   1.3547 -0.5774431 1.922922 
1 1 1    0   47   13 o   3.7934   0.9519   0.1726   0.0910   0.1440   0.1252   0.2045   0.1323   3.5494   1.3206   4.0374   1.3714 -0.4879870 1.903859 
1 1 1    0   47   14 o   8.8676   0.4982   0.8350   0.0883   0.8129   0.1244   0.8575   0.1255   8.7442   0.7114   8.9910   0.6977 -0.2467842 0.9964007 
1 1 1    0   47   15 o   3.3431   0.8456   0.0901   0.0840  -0.0429   0.1166   0.2332   0.1209   2.3709   1.0851   4.3152   1.2971 -1.944304 1.691157 
1 1 1    0   47   16 o   4.4747   0.8542   0.2470   0.0796   0.2955   0.1106   0.1949   0.1147   4.9734   1.1366   3.9760   1.2754 0.9973993 1.708403 
1 1 1    0   47   17 f   2.7633   0.8195   0.0354   0.0788   0.0935   0.1119  -0.0219   0.1111   3.1169   1.2262   2.4098   1.0874 0.7070825 1.638933 
1 1 1    0   47   18 o   3.5457   0.8338   0.1397   0.0755   0.2241   0.1060   0.0530   0.1074   4.2867   1.1935   2.8047   1.1645 1.481989 1.667504 
1 1 1    0   47   19 o   7.0883   0.5034   0.5348   0.0712   0.5709   0.1006   0.4985   0.1008   7.3442   0.6848   6.8324   0.7380 0.5118346 1.006732 
1 1 1    0   47   20 o   3.6261   0.8465   0.1564   0.0714   0.1699   0.1011   0.1430   0.1009   3.7559   1.1968   3.4963   1.1974 0.2596183 1.692942 
1 1 1    0   47   21 o   6.3752   0.5525   0.4372   0.0693   0.3446   0.0956   0.5397   0.1006   5.6223   0.8503   7.1282   0.7057 -1.505850 1.105042 
1 1 1    0   47   22 o   2.8409   0.7875   0.0486   0.0717  -0.0365   0.0998   0.1391   0.1029   2.2197   1.0116   3.4622   1.2073 -1.242526 1.575081 
1 1 1    0   47   23 o   4.5751   0.7840   0.2495   0.0710   0.2555   0.0983   0.2429   0.1027   4.6544   1.0768   4.4957   1.1397 0.1587391 1.567961 
1 1 1    0   47   24 o   3.9431   0.8674   0.1886   0.0773   0.1438   0.1086   0.2347   0.1100   3.5123   1.2386   4.3738   1.2148 -0.8615625 1.734889 
1 1 1    0   47   25 o   2.8001   0.7863   0.0530   0.0705   0.1192   0.0980  -0.0180   0.1015   3.2710   1.1744   2.3291   1.0458 0.9419022 1.572529 
1 1 1    0   47   26 o   3.2420   0.8367   0.1144   0.0711   0.1347   0.1015   0.0949   0.0995   3.4187   1.1982   3.0653   1.1681 0.3533504 1.673366 
1 1 1    0   47   27 o   2.4447   0.6960   0.0040   0.0611   0.1061   0.0855  -0.1023   0.0873   3.1079   1.0989   1.7815   0.8543 1.326410 1.391931 
1 1 1    0   47   28 o   2.5048   0.7212   0.0328   0.0590  -0.0114   0.0816   0.0813   0.0855   2.1365   0.9491   2.8731   1.0861 -0.7366202 1.442354 
1 1 1    0   47   29 o   2.2456   0.6977  -0.0058   0.0607  -0.0306   0.0821   0.0239   0.0900   2.0338   0.9244   2.4573   1.0453 -0.4234748 1.395434 
1 1 1    0   47   30 o   2.0172   0.6378  -0.0205   0.0537   0.0085   0.0733  -0.0542   0.0790   2.1646   0.9326   1.8698   0.8702 0.2948492 1.275538 
1 1 1    0   47   31 o   3.1378   0.7338   0.1101   0.0541   0.0885   0.0754   0.1330   0.0778   2.8906   1.0306   3.3850   1.0448 -0.4943674 1.467601 
1 1 1    0   47   32 o   4.2196   0.5744   0.1964   0.0465   0.1820   0.0627   0.2141   0.0694   4.0493   0.8032   4.3899   0.8213 -0.3406472 1.148746 
1 1 1    0   47   33 o   1.9636   0.6122  -0.0127   0.0482   0.0173   0.0661  -0.0466   0.0703   2.1441   0.9032   1.7831   0.8265 0.3609282 1.224304 
1 1 1    0   47   34 o   3.7439   0.5588   0.1533   0.0404   0.1298   0.0537   0.1838   0.0613   3.4077   0.8011   4.0802   0.7792 -0.6725500 1.117594 
1 1 1    0   47   35 o   1.7922   0.5929  -0.0654   0.0533  -0.0269   0.0775  -0.1001   0.0735   1.9931   0.9034   1.5914   0.7682 0.4016654 1.185867 
1 1 1    0   48    0 o   5.3679   0.8677   0.3499   0.1146   0.3499   0.1146   0.3499   0.1146   5.3679   1.2272   5.3679   1.2272 0.000000 0.000000 
1 1 1    0   48    1 o   3.1258   0.8628   0.0863   0.0814   0.1477   0.1152   0.0249   0.1150   3.5584   1.2735   2.6932   1.1645 0.8652828 1.725622 
1 1 1    0   48    2 o   3.5065   0.8946   0.1392   0.0818   0.0979   0.1154   0.1808   0.1160   3.1672   1.2457   3.8458   1.2843 -0.6786320 1.789173 
1 1 1    0   48    3 o   5.2684   0.7954   0.3297   0.0813   0.3092   0.1152   0.3500   0.1147   5.0736   1.1604   5.4632   1.0882 -0.3895559 1.590805 
1 1 1    0   48    4 o   7.3407   0.5392   0.5779   0.0792   0.5662   0.1115   0.5898   0.1124   7.2625   0.7679   7.4189   0.7573 -0.1564240 1.078471 
1 1 1    0   48    5 o   11.779   0.3920   1.4402   0.0923   1.4152   0.1292   1.4663   0.1321   11.676   0.5532   11.882   0.5557 -0.2066593 0.7840759 
1 1 1    0   48    6 o   3.1351   0.8610   0.0889   0.0803   0.0322   0.1127   0.1474   0.1146   2.7152   1.1627   3.5550   1.2702 -0.8398211 1.722021 
1 1 1    0   48    7 o   2.9782   0.8383   0.0514   0.0813  -0.0390   0.1113   0.1547   0.1191   2.3336   1.0648   3.6229   1.2949 -1.289289 1.676528 
1 1 1    0   48    8 o   2.6763   0.8084   0.0258   0.0780  -0.0144   0.1101   0.0663   0.1105   2.4369   1.0918   2.9158   1.1923 -0.4789543 1.616702 
1 1 1    0   48    9 o   2.9989   0.8547   0.0678   0.0802   0.1249   0.1197   0.0213   0.1080   3.3871   1.2839   2.6108   1.1285 0.7763731 1.709331 
1 1 1    0   48   10 o   2.7744   0.8196   0.0484   0.0760   0.0476   0.1065   0.0492   0.1084   2.7618   1.1540   2.7869   1.1643 -0.2510524E-01 1.639294 
1 1 1    0   48   11 o   3.9293   0.8497   0.1873   0.0736   0.2149   0.1043   0.1600   0.1038   4.1998   1.1885   3.6587   1.2146 0.5411654 1.699311 
1 1 1    0   48   12 o   3.5790   0.8889   0.1503   0.0790   0.1397   0.1089   0.1621   0.1147   3.4781   1.2389   3.6799   1.2751 -0.2017901 1.777845 
1 1 1    0   48   13 o   3.2420   0.8680   0.1103   0.0773   0.0958   0.1060   0.1267   0.1130   3.1038   1.1995   3.3801   1.2550 -0.2763410 1.736041 
1 1 1    0   48   14 o   3.7991   0.8663   0.1714   0.0767   0.1224   0.1060   0.2251   0.1110   3.3234   1.2186   4.2749   1.2316 -0.9514897 1.732557 
1 1 1    0   48   15 o   2.5662   0.7997  -0.0000   0.0815   0.0361   0.1111  -0.0421   0.1198   2.7253   1.1603   2.4070   1.1009 0.3183193 1.599470 
1 1 1    0   48   16 o   6.3659   0.5804   0.4392   0.0739   0.4200   0.1037   0.4591   0.1052   6.2163   0.8340   6.5155   0.8075 -0.2991939 1.160859 
1 1 1    0   48   17 o   5.3572   0.7044   0.3291   0.0727   0.3167   0.1015   0.3421   0.1042   5.2479   1.0026   5.4666   0.9898 -0.2186933 1.408855 
1 1 1    0   48   18 o   2.3949   0.7693  -0.0341   0.0811  -0.0048   0.1130  -0.0653   0.1165   2.5141   1.1169   2.2757   1.0583 0.2384446 1.538686 
1 1 1    0   48   19 o   8.1962   0.4608   0.7036   0.0751   0.6744   0.1001   0.7412   0.1135   8.0198   0.6242   8.3726   0.6780 -0.3528128 0.9216126 
1 1 1    0   48   20 o   4.3835   0.7961   0.2310   0.0719   0.2964   0.1022   0.1667   0.1013   5.0426   1.0478   3.7245   1.1989 1.318064 1.592229 
1 1 1    0   48   21 o   2.5940   0.7658   0.0371   0.0666   0.0195   0.0929   0.0557   0.0955   2.4569   1.0541   2.7311   1.1111 -0.2741978 1.531542 
1 1 1    0   48   22 o   2.8890   0.7868   0.0791   0.0644   0.0653   0.0923   0.0923   0.0898   2.7813   1.1074   2.9966   1.1179 -0.2153363 1.573501 
1 1 1    0   48   23 o   2.0983   0.6538  -0.0529   0.0597  -0.1557   0.0834   0.0546   0.0853   1.5539   0.7654   2.6426   1.0602 -1.088707 1.307620 
1 1 1    0   48   24 o   3.0249   0.7438   0.1000   0.0553   0.0915   0.0773   0.1090   0.0791   2.9301   1.0436   3.1197   1.0601 -0.1895962 1.487640 
1 1 1    0   48   25 o   2.4097   0.7150   0.0282   0.0576   0.0266   0.0756   0.0304   0.0889   2.3278   0.9725   2.4916   1.0485 -0.1637337 1.430053 
1 1 1    0   48   26 o   2.1396   0.6522   0.0076   0.0507   0.0030   0.0731   0.0119   0.0705   2.1235   0.9232   2.1557   0.9214 -0.3217173E-01 1.304360 
1 1 1    0   48   27 o   1.9606   0.6126  -0.0086   0.0473  -0.0055   0.0661  -0.0118   0.0676   1.9721   0.8677   1.9490   0.8650 0.2314663E-01 1.225251 
1 1 1    0   48   28 o   2.2090   0.6376   0.0289   0.0446   0.0210   0.0625   0.0370   0.0637   2.1295   0.8863   2.2885   0.9168 -0.1590557 1.275164 
1 1 1    0   48   29 o   3.8281   0.5678   0.1673   0.0422   0.1967   0.0556   0.1272   0.0650   4.3249   0.6427   3.3314   0.9363 0.9934824 1.135629 
1 1 1    0   48   30 o   2.5909   0.6389   0.0674   0.0421   0.0954   0.0588   0.0378   0.0604   2.9207   0.9094   2.2611   0.8976 0.6595497 1.277764 
1 1 1    0   48   31 o   1.9897   0.5911   0.0142   0.0398   0.0130   0.0548   0.0155   0.0579   1.9577   0.8235   2.0218   0.8481 -0.6407702E-01 1.182163 
1 1 1    0   49    0 o   4.6886   0.8789   0.2767   0.1005   0.2767   0.1005   0.2767   0.1005   4.6886   1.2430   4.6886   1.2430 0.000000 0.000000 
1 1 1    0   49    1 o   6.0505   0.5778   0.3967   0.0698   0.4195   0.0990   0.3742   0.0985   6.2365   0.7936   5.8644   0.8399 0.3720660 1.155504 
1 1 1    0   49    2 o   5.7948   0.6043   0.3665   0.0700   0.3794   0.0987   0.3535   0.0992   5.9081   0.8354   5.6814   0.8734 0.2266974 1.208559 
1 1 1    0   49    3 o   3.4389   0.8408   0.1360   0.0711   0.1075   0.1011   0.1639   0.1001   3.1797   1.1861   3.6982   1.1919 -0.5185413 1.681517 
1 1 1    0   49    4 o   6.0922   0.5850   0.4036   0.0711   0.3873   0.1028   0.4185   0.0984   5.9531   0.8633   6.2313   0.7896 -0.2782402 1.169938 
1 1 1    0   49    5 o   3.7785   0.8313   0.1712   0.0699   0.1494   0.0981   0.1937   0.0996   3.5558   1.1808   4.0012   1.1704 -0.4454217 1.662619 
1 1 1    0   49    6 o   2.6482   0.7873   0.0365   0.0713   0.0589   0.1007   0.0138   0.1011   2.7941   1.1394   2.5022   1.0868 0.2918129 1.574612 
1 1 1    0   49    7 o   2.6691   0.7961   0.0379   0.0727   0.0370   0.1003   0.0388   0.1056   2.6405   1.1123   2.6976   1.1392 -0.5706906E-01 1.592158 
1 1 1    0   49    8 o   2.8251   0.8026   0.0613   0.0705   0.0277   0.0985   0.0967   0.1009   2.5632   1.0920   3.0870   1.1765 -0.5238340 1.605132 
1 1 1    0   49    9 f   2.8192   0.8056   0.0554   0.0719   0.1046   0.1050   0.0122   0.0985   3.1709   1.2026   2.4675   1.0724 0.7034500 1.611245 
1 1 1    0   49   10 f   2.5852   0.7691   0.0279   0.0694  -0.0164   0.0987   0.0710   0.0975   2.3075   1.0339   2.8629   1.1388 -0.5553381 1.538139 
1 1 1    0   49   11 o   4.4649   0.7553   0.2355   0.0668   0.2076   0.0944   0.2636   0.0947   4.1681   1.1113   4.7618   1.0233 -0.5937376 1.510698 
1 1 1    0   49   12 o   3.5815   0.8385   0.1520   0.0698   0.1530   0.0953   0.1508   0.1026   3.5920   1.1635   3.5710   1.2078 0.2096581E-01 1.677070 
1 1 1    0   49   13 o   2.8624   0.7469   0.0373   0.0708  -0.1144   0.1032   0.1720   0.0972   1.9421   0.9308   3.7827   1.1683 -1.840637 1.493750 
1 1 1    0   49   14 o   3.0655   0.8107   0.0958   0.0676   0.0724   0.0945   0.1204   0.0967   2.8531   1.1254   3.2779   1.1673 -0.4247291 1.621469 
1 1 1    0   49   15 o   3.6280   0.7827   0.1561   0.0640   0.1109   0.0932   0.1964   0.0881   3.1804   1.1446   4.0757   1.0679 -0.8953235 1.565372 
1 1 1    0   49   16 o   2.7900   0.7691   0.0678   0.0627   0.0951   0.0889   0.0407   0.0884   3.0178   1.1148   2.5622   1.0597 0.4556496 1.538124 
1 1 1    0   49   17 f   1.9932   0.6507  -0.0490   0.0607  -0.0638   0.0846  -0.0333   0.0873   1.9009   0.8902   2.0855   0.9492 -0.1846243 1.301336 
1 1 1    0   49   18 o   2.1551   0.6722  -0.0145   0.0583   0.0282   0.0816  -0.0592   0.0835   2.4026   1.0072   1.9076   0.8905 0.4949485 1.344423 
1 1 1    0   49   19 o   2.2662   0.6833   0.0159   0.0545   0.0110   0.0753   0.0213   0.0792   2.2066   0.9477   2.3259   0.9845 -0.1193597 1.366519 
1 1 1    0   49   20 o   2.4696   0.6895   0.0259   0.0546  -0.0345   0.0732   0.1014   0.0819   1.8914   0.8631   3.0478   1.0754 -1.156427 1.378932 
1 1 1    0   49   21 o   3.7605   0.6717   0.1625   0.0506   0.1749   0.0734   0.1513   0.0698   3.8975   0.9492   3.6235   0.9507 0.2740462 1.343430 
1 1 1    0   49   22 o   2.2018   0.6582   0.0128   0.0509   0.0421   0.0727  -0.0156   0.0714   2.4255   0.9762   1.9780   0.8830 0.4475461 1.316302 
1 1 1    0   49   23 o   2.2544   0.6457   0.0113   0.0500  -0.0529   0.0700   0.0781   0.0715   1.7453   0.8150   2.7635   1.0016 -1.018253 1.291338 
1 1 1    0   49   24 o   2.3204   0.6609   0.0357   0.0467   0.0251   0.0619   0.0499   0.0713   2.1587   0.8890   2.4820   0.9782 -0.3232877 1.321817 
1 1 1    0   49   25 o   1.8711   0.5827  -0.0107   0.0430  -0.0304   0.0597   0.0104   0.0619   1.7101   0.7802   2.0322   0.8656 -0.3221006 1.165346 
1 1 1    0   49   26 o   2.2599   0.6258   0.0400   0.0412   0.0364   0.0593   0.0435   0.0572   2.2351   0.8886   2.2848   0.8815 -0.4964542E-01 1.251632 
1 1 1    0   50    0 o   1.7957   0.7926   0.0325   0.0799   0.0325   0.0799   0.0325   0.0799   1.7957   1.1209   1.7957   1.1209 0.000000 0.000000 
1 1 1    0   50    1 o   6.3131   0.4543   0.4199   0.0572   0.3838   0.0810   0.4557   0.0807   6.0278   0.6721   6.5984   0.6115 -0.5705814 0.9086823 
1 1 1    0   50    2 o   2.5715   0.7478   0.0401   0.0624   0.0672   0.0900   0.0151   0.0865   2.7810   1.0981   2.3619   1.0155 0.4191375 1.495672 
1 1 1    0   50    3 o   3.0581   0.7343   0.0891   0.0616  -0.0030   0.0888   0.1747   0.0856   2.2738   1.0026   3.8424   1.0730 -1.568592 1.468552 
1 1 1    0   50    4 o   2.7058   0.7595   0.0606   0.0617   0.0479   0.0894   0.0721   0.0851   2.6240   1.0725   2.7877   1.0756 -0.1636355 1.518958 
1 1 1    0   50    5 o   2.8395   0.7545   0.0689   0.0615   0.1281   0.0887   0.0139   0.0855   3.3363   1.1227   2.3428   1.0082 0.9935377 1.508975 
1 1 1    0   50    6 o   2.8573   0.7642   0.0800   0.0599   0.0841   0.0848   0.0759   0.0847   2.8955   1.0847   2.8191   1.0767 0.7638073E-01 1.528360 
1 1 1    0   50    7 o   2.8278   0.7597   0.0771   0.0594   0.0698   0.0832   0.0847   0.0848   2.7546   1.0634   2.9011   1.0851 -0.1464925 1.519318 
1 1 1    0   50    8 o   2.1898   0.6876  -0.0128   0.0609   0.0094   0.0854  -0.0358   0.0868   2.3120   1.0014   2.0675   0.9426 0.2444923 1.375276 
1 1 1    0   50    9 o   4.4673   0.6791   0.2304   0.0590   0.1909   0.0838   0.2692   0.0831   4.0341   1.0343   4.9005   0.8803 -0.8664474 1.358213 
1 1 1    0   50   10 o   2.2619   0.7041  -0.0028   0.0620   0.0046   0.0881  -0.0101   0.0872   2.3112   1.0092   2.2125   0.9822 0.9876966E-01 1.408231 
1 1 1    0   50   11 o   3.6953   0.7153   0.1595   0.0572   0.2185   0.0804   0.0991   0.0814   4.3671   0.9476   3.0234   1.0718 1.343622 1.430674 
1 1 1    0   50   12 o   2.7724   0.7275   0.0725   0.0554   0.1076   0.0784   0.0376   0.0782   3.1029   1.0555   2.4418   1.0015 0.6610930 1.454975 
1 1 1    0   50   13 o   3.8598   0.6862   0.1725   0.0532   0.1978   0.0754   0.1475   0.0751   4.1601   0.9302   3.5595   1.0090 0.6005604 1.372334 
1 1 1    0   50   14 o   3.1344   0.7222   0.1043   0.0539   0.1588   0.0809   0.0609   0.0722   3.6763   1.0490   2.5926   0.9929 1.083649 1.444443 
1 1 1    0   50   15 o   3.0322   0.7072   0.1028   0.0499   0.1120   0.0698   0.0932   0.0713   3.1389   0.9939   2.9255   1.0065 0.2133493 1.414482 
1 1 1    0   50   16 o   2.1192   0.6320  -0.0011   0.0491  -0.0550   0.0686   0.0555   0.0703   1.7125   0.8019   2.5260   0.9771 -0.8134502 1.263975 
1 1 1    0   50   17 o   2.0568   0.6325  -0.0065   0.0494  -0.0371   0.0671   0.0298   0.0731   1.7869   0.8200   2.3267   0.9631 -0.5398346 1.264913 
1 1 1    0   50   18 f   3.9035   0.5790   0.1711   0.0438   0.1910   0.0611   0.1500   0.0628   4.1694   0.7608   3.6377   0.8730 0.5316458 1.158029 
1 1 1    0   50   19 o   2.5202   0.6406   0.0530   0.0449   0.0027   0.0628   0.1056   0.0642   1.9845   0.8592   3.0558   0.9505 -1.071329 1.281270 
1 1 1    0   50   20 o   1.9017   0.6011  -0.0203   0.0478  -0.0554   0.0715   0.0082   0.0644   1.7553   0.8213   2.0481   0.8779 -0.2927351 1.202234 
1 1 1    0   50   21 o   2.1623   0.6185   0.0264   0.0425   0.0497   0.0596   0.0023   0.0606   2.3748   0.9043   1.9498   0.8440 0.4250064 1.236942 
1 1 1    0   51    0 o   1.2514   0.6158  -0.0512   0.0742  -0.0512   0.0742  -0.0512   0.0742   1.2514   0.8709   1.2514   0.8709 0.000000 0.000000 
1 1 1    0   51    1 o   2.1715   0.6532   0.0111   0.0504   0.0339   0.0715  -0.0115   0.0711   2.3438   0.9590   1.9992   0.8873 0.3445952 1.306490 
1 1 1    0   51    2 o   1.9869   0.6243  -0.0159   0.0506   0.0096   0.0703  -0.0433   0.0729   2.1347   0.9162   1.8392   0.8484 0.2954706 1.248691 
1 1 1    0   51    3 o   4.6902   0.5171   0.2418   0.0456   0.3159   0.0648   0.1692   0.0641   5.5030   0.5888   3.8773   0.8503 1.625663 1.034228 
1 1 1    0   51    4 o   2.0055   0.6206  -0.0100   0.0485  -0.0423   0.0676   0.0245   0.0698   1.7651   0.8152   2.2458   0.9358 -0.4806780 1.241131 
1 1 1    0   51    5 o   5.1644   0.4521   0.2788   0.0465   0.2447   0.0634   0.3182   0.0683   4.8180   0.6584   5.5109   0.6197 -0.6928926 0.9042134 
1 1 1    0   51    6 o   2.8470   0.6821   0.0855   0.0478   0.0533   0.0673   0.1182   0.0679   2.4792   0.9566   3.2148   0.9726 -0.7356002 1.364227 
1 1 1    0   51    7 o   2.4780   0.6554   0.0381   0.0497   0.1079   0.0702  -0.0324   0.0705   3.0914   0.9980   1.8645   0.8499 1.226972 1.310848 
1 1 1    0   51    8 o   2.1354   0.6424   0.0111   0.0489  -0.0138   0.0729   0.0315   0.0660   2.0086   0.8943   2.2621   0.9226 -0.2535391 1.284884 
1 1 1    0   51    9 o   2.9663   0.6405   0.0978   0.0442   0.1378   0.0607   0.0523   0.0647   3.4861   0.8715   2.4465   0.9390 1.039535 1.281081 
1 1 1    0   51   10 f   1.7880   0.5711  -0.0247   0.0438  -0.0400   0.0612  -0.0087   0.0627   1.6767   0.7748   1.8993   0.8392 -0.2225608 1.142217 
1 1 1    0   51   11 o   2.4803   0.6409   0.0492   0.0436   0.0098   0.0583   0.0994   0.0658   1.9779   0.8413   2.9828   0.9670 -1.004950 1.281747 
1 1 1    0   51   12 o   2.0381   0.5996   0.0136   0.0413  -0.0112   0.0574   0.0402   0.0595   1.8005   0.7984   2.2757   0.8947 -0.4751956 1.199164 
1 1 1    0   51   13 o   2.3917   0.6228   0.0528   0.0400   0.0716   0.0558   0.0328   0.0573   2.6054   0.8904   2.1779   0.8710 0.4274602 1.245564 
1 1 1    0   51   14 f   2.2966   0.6200   0.0413   0.0407   0.0169   0.0560   0.0684   0.0592   2.0094   0.8381   2.5839   0.9140 -0.5744431 1.240096 
1 1 1    1    1    0 o  374.913   3.1786  1406.38   33.696  1406.38   33.696  1406.38   33.696  374.913   4.4953  374.913   4.4953 0.000000 0.000000 
1 1 1    1    1    1 o  826.334   4.5042  6828.45   74.280  6782.83  101.606  6880.82  108.864  823.383   6.1700  829.284   6.5637 -5.900513 9.008435 
1 1 1    1    1    2 o  273.912   1.5209  747.221   8.2749  725.268   11.004  775.795   12.554  269.301   2.0430  278.522   2.2536 -9.221130 3.041842 
1 1 1    1    1    3 o  299.433   2.8515  872.455   11.687  863.687   12.539  930.494   32.261  293.878   2.1334  304.988   5.2889 -11.11081 5.702986 
1 1 1    1    1    4 o  166.651   1.0132  277.380   3.3430  275.275   4.4169  280.203   5.1148  165.913   1.3311  167.390   1.5278 -1.477798 2.026331 
1 1 1    1    1    5 o   90.585   0.7239   81.919   1.3055   80.677   1.7570   83.450   1.9505   89.820   0.9781   91.351   1.0676 -1.530884 1.447892 
1 1 1    1    1    6 o  495.534   2.6659  2447.07   26.140  2397.35   34.382  2515.18   40.241  489.596   3.5112  501.473   4.0123 -11.87677 5.331727 
1 1 1    1    1    7 o  202.603   1.2968  408.994   5.1829  401.660   6.7637  419.426   8.0668  200.412   1.6875  204.795   1.9695 -4.383087 2.593519 
1 1 1    1    1    8 o  778.843   4.1567  6072.74   64.531  6129.29   87.954  6006.82   94.970  782.783   5.6181  774.902   6.1279 7.881409 8.313468 
1 1 1    1    1    9 o  637.828   3.3161  4070.07   42.289  4124.99   59.343  4013.41   60.278  642.202   4.6203  633.453   4.7579 8.749268 6.632108 
1 1 1    1    1   10 o  472.824   2.3629  2236.27   22.332  2250.08   31.124  2221.62   32.062  474.329   3.2809  471.319   3.4013 3.010681 4.725739 
1 1 1    1    1   11 o  413.356   2.0792  1708.78   17.173  1709.67   23.770  1707.81   24.836  413.468   2.8745  413.243   3.0050 0.2257385 4.158470 
1 1 1    1    1   12 o  610.182   3.0383  3724.27   37.053  3738.61   51.504  3708.89   53.345  611.401   4.2120  608.963   4.3800 2.438416 6.076603 
1 1 1    1    1   13 o  408.700   2.4856  1672.16   20.200  1686.23   27.205  1654.88   30.156  410.620   3.3127  406.781   3.7067 3.839020 4.971246 
1 1 1    1    1   14 o   88.550   0.8133   78.421   1.4397   81.502   2.0428   75.380   2.0293   90.278   1.1314   86.821   1.1687 3.456779 1.626604 
1 1 1    1    1   15 o  670.507   3.2663  4494.81   43.784  4432.37   60.911  4561.57   62.981  665.692   4.5750  675.322   4.6630 -9.629822 6.532555 
1 1 1    1    1   16 o  185.724   1.1864  345.332   4.4005  336.576   6.3500  353.421   6.1037  183.457   1.7306  187.992   1.6234 -4.535248 2.372877 
1 1 1    1    1   17 o  616.499   3.0068  3801.74   37.072  3783.23   52.101  3820.72   52.761  614.980   4.2360  618.019   4.2686 -3.038330 6.013686 
1 1 1    1    1   18 o  143.979   1.0929  205.761   3.1204  196.169   4.1135  218.762   4.7888  140.057   1.4685  147.901   1.6189 -7.844864 2.185755 
1 1 1    1    1   19 o   63.864   1.2801   40.412   1.6246   37.636   2.1545   44.070   2.4733   61.346   1.7561   66.382   1.8629 -5.036217 2.560148 
1 1 1    1    1   20 o  554.993   2.7181  3079.23   30.150  3023.24   41.733  3140.35   43.605  549.723   3.7958  560.263   3.8914 -10.54004 5.436122 
1 1 1    1    1   21 o  406.008   2.2559  1648.83   17.930  1649.32   28.436  1648.50   23.100  406.046   3.5016  405.969   2.8450 0.7705688E-01 4.511714 
1 1 1    1    1   22 o   68.949   1.2021   47.649   1.6150   47.073   2.5872   48.016   2.0673   68.606   1.8855   69.292   1.4917 -0.6854019 2.404227 
1 1 1    1    1   23 o  654.741   3.3473  4293.53   43.775  4190.54   63.085  4389.16   60.793  647.151   4.8741  662.332   4.5893 -15.18158 6.694670 
1 1 1    1    1   24 o  630.928   3.2299  3986.40   40.697  4066.16   56.395  3899.73   58.787  637.529   4.4230  624.328   4.7080 13.20062 6.459729 
1 1 1    1    1   25 o  931.308   4.7571  8651.57   87.776  8475.37  115.900  8888.56  134.416  920.275   6.2970  942.341   7.1320 -22.06641 9.514140 
1 1 1    1    1   26 f  358.678   2.1176  1292.65   14.952  1322.10   19.611  1251.76   23.105  363.585   2.6970  353.770   3.2655 9.814911 4.235250 
1 1 1    1    1   27 o  423.237   2.0970  1791.17   17.747  1773.94   24.805  1809.24   25.402  421.153   2.9449  425.321   2.9862 -4.168488 4.193974 
1 1 1    1    1   28 o  449.859   2.2214  2023.41   19.980  2048.84   28.676  1999.42   27.854  452.603   3.1679  447.114   3.1149 5.489929 4.442764 
1 1 1    1    1   29 o  633.493   3.0926  4014.22   39.180  4037.83   55.804  3991.26   55.023  635.330   4.3917  631.657   4.3555 3.672729 6.185226 
1 1 1    1    1   30 o  324.703   1.6435  1053.79   10.667  1072.63   15.396  1036.41   14.793  327.491   2.3506  321.915   2.2977 5.575806 3.287063 
1 1 1    1    1   31 f  156.000   1.0172  243.481   3.1722  238.060   4.5192  248.745   4.4538  154.288   1.4645  157.713   1.4120 -3.424683 2.034352 
1 1 1    1    1   32 o  240.729   1.2818  579.467   6.1706  573.428   8.6533  585.715   8.8017  239.454   1.8069  242.005   1.8185 -2.551620 2.563549 
1 1 1    1    1   33 f  118.348   0.9924  139.577   2.3362  144.624   3.5164  135.589   3.1257  120.256   1.4621  116.440   1.3422 3.816261 1.984726 
1 1 1    1    1   34 o  428.652   2.1206  1837.90   18.180  1835.04   25.689  1840.77   25.732  428.317   2.9989  428.986   2.9991 -0.6692810 4.241207 
1 1 1    1    1   35 o  586.755   2.8678  3439.93   33.612  3355.44   46.182  3535.10   49.013  579.110   3.9873  594.401   4.1229 -15.29083 5.735598 
1 1 1    1    1   36 o  355.607   1.7784  1264.41   12.643  1280.64   18.178  1249.21   17.596  357.814   2.5402  353.399   2.4895 4.415344 3.556747 
1 1 1    1    1   37 o  395.544   2.0977  1563.04   16.583  1501.61   22.955  1630.10   23.984  387.427   2.9624  403.662   2.9708 -16.23535 4.195464 
1 1 1    1    1   38 o  146.096   1.0376  213.001   3.0235  219.477   4.4700  207.539   4.1049  148.138   1.5087  144.054   1.4248 4.084320 2.075163 
1 1 1    1    1   39 o   57.818   1.3625   33.735   1.5585   31.000   2.3244   35.968   2.1006   55.669   2.0877   59.967   1.7515 -4.297901 2.725062 
1 1 1    1    1   40 o  247.804   1.4059  614.255   6.9670  616.607   9.9451  611.988   9.7632  248.269   2.0029  247.339   1.9736 0.9302216 2.811896 
1 1 1    1    1   41 o  305.279   1.6795  931.562   10.246  910.971   14.145  954.289   14.861  301.737   2.3440  308.822   2.4061 -7.085815 3.359053 
1 1 1    1    1   42 o  120.766   0.9474  145.778   2.2860  148.011   3.3173  143.759   3.1546  121.646   1.3635  119.887   1.3157 1.758942 1.894755 
1 1 1    1    1   43 o  127.086   0.9291  161.507   2.3612  158.202   3.3084  164.938   3.3709  125.762   1.3154  128.411   1.3125 -2.649239 1.858198 
1 1 1    1    1   44 o  119.057   0.8834  141.682   2.1009  143.822   3.0555  139.762   2.8935  119.908   1.2741  118.205   1.2239 1.702942 1.766707 
1 1 1    1    1   45 o  152.022   0.9791  231.034   2.9756  225.299   4.1351  237.192   4.2852  150.068   1.3777  153.977   1.3915 -3.909149 1.958189 
1 1 1    1    1   46 o  107.570   0.8031  115.499   1.7252  120.384   2.5236  111.213   2.3638  109.700   1.1502  105.439   1.1209 4.260574 1.606103 
1 1 1    1    1   47 o   53.142   0.9365   28.478   0.9863   24.391   1.4089   32.406   1.3812   49.371   1.4268   56.913   1.2134 -7.541718 1.873007 
1 1 1    1    1   48 o  209.469   1.1703  439.170   4.9026  434.966   6.9042  443.446   6.9627  208.457   1.6560  210.480   1.6540 -2.022568 2.340553 
1 1 1    1    1   49 o  152.137   0.8946  230.623   2.7096  241.448   4.0666  221.981   3.6337  155.331   1.3090  148.944   1.2198 6.386551 1.789273 
1 1 1    1    1   50 o  156.968   0.9090  245.432   2.8394  257.508   4.2731  235.886   3.7995  160.405   1.3320  153.531   1.2374 6.873459 1.818026 
1 1 1    1    1   51 o   59.010   0.6885   34.842   0.8125   34.681   1.1580   34.999   1.1402   58.875   0.9834   59.145   0.9639 -0.2703438 1.377060 
1 1 1    1    1   52 o   58.875   0.6604   34.720   0.7751   34.172   1.1381   35.194   1.0584   58.440   0.9737   59.310   0.8923 -0.8704720 1.320718 
1 1 1    1    1   53 o   68.099   0.6199   46.482   0.8428   44.181   1.2068   48.672   1.1777   66.449   0.9080   69.748   0.8442 -3.298576 1.239863 
1 1 1    1    1   54 o   83.076   0.6271   69.206   1.0372   67.420   1.5309   70.722   1.4101   82.080   0.9326   84.071   0.8386 -1.991631 1.254184 
1 1 1    1    1   55 o   62.376   0.6178   39.036   0.7670   37.831   1.1320   40.059   1.0428   61.481   0.9206   63.271   0.8241 -1.789803 1.235561 
1 1 1    1    1   56 o   10.064   2.1853   1.0412   0.4918   0.6879   0.7838   1.2706   0.6316   9.1138   3.3159   11.014   2.8471 -1.900059 4.370515 
1 1 1    1    1   57 o   61.677   0.5516   38.101   0.6799   37.179   0.9741   38.977   0.9494   60.948   0.7992   62.407   0.7606 -1.458961 1.103287 
1 1 1    1    1   58 o   73.854   0.5273   54.624   0.7765   54.198   1.1406   54.993   1.0601   73.583   0.7750   74.126   0.7151 -0.5428314 1.054517 
1 1 1    1    1   59 o   74.714   0.5127   55.772   0.7624   56.923   1.1408   54.843   1.0249   75.405   0.7565   74.022   0.6923 1.383316 1.025431 
1 1 1    1    1   60 o   45.734   0.5067   20.895   0.4554   21.196   0.7161   20.691   0.5902   46.004   0.7783   45.463   0.6491 0.5408974 1.013440 
1 1 1    1    1   61 o   33.313   0.6207   10.846   0.4052   12.491   0.6568   9.8345   0.5149   35.297   0.9304   31.328   0.8218 3.968801 1.241426 
1 1 1    1    1   62 o   20.540   0.9485   4.2991   0.3530   4.1223   0.6497   4.3732   0.4204   20.207   1.6077   20.873   1.0071 -0.6661949 1.897053 
1 1 1    1    1   63 o   29.372   0.5479   8.7043   0.3150   8.3937   0.4949   8.9157   0.4083   28.920   0.8557   29.825   0.6846 -0.9050236 1.095838 
1 1 1    1    1   64 f   6.0036   1.5343   0.2055   0.2589   0.5849   0.3912  -0.0904   0.3454   7.5263   2.3474   4.4810   1.9765 3.045308 3.068662 
1 1 1    1    1   65 o   24.873   0.5408   6.1985   0.2685   5.6825   0.3703   6.7703   0.3898   23.782   0.7785   25.963   0.7508 -2.180958 1.081549 
1 1 1    1    1   66 o   13.047   0.7892   1.6937   0.2017   1.8612   0.3255   1.5893   0.2570   13.550   1.2009   12.545   1.0242 1.005667 1.578338 
1 1 1    1    1   67 o   17.445   0.5442   3.0904   0.1840   2.9622   0.2961   3.1710   0.2349   17.131   0.8643   17.759   0.6614 -0.6278191 1.088339 
1 1 1    1    1   68 o   9.5475   0.9967   1.0377   0.1671   0.7033   0.2741   1.2353   0.2107   8.0567   1.7500   11.038   0.9544 -2.981671 1.993357 
1 1 1    1    1   69 o   10.067   0.7801   0.9939   0.1528   1.2274   0.2547   0.8627   0.1910   10.939   1.1643   9.1944   1.0386 1.744191 1.560248 
1 1 1    1    1   70 o   4.3803   1.1567   0.1654   0.1380   0.0757   0.2255   0.2192   0.1745   4.1045   1.6947   4.6561   1.5747 -0.5515556 2.313389 
1 1 1    1    1   71 o   5.0169   1.1136   0.2775   0.1267   0.2001   0.2004   0.3290   0.1634   4.5833   1.6759   5.4505   1.4667 -0.8671761 2.227105 
1 1 1    1    1   72 o   20.768   0.2982   4.4130   0.1213   3.9453   0.1854   4.7635   0.1605   19.772   0.4688   21.764   0.3687 -1.991468 0.5964085 
1 1 1    1    1   73 o   5.2362   0.9709   0.3094   0.1014   0.3251   0.1609   0.2990   0.1306   5.3153   1.4669   5.1571   1.2723 0.1581802 1.941773 
1 1 1    1    1   74 o   8.0108   0.5853   0.6734   0.0897   0.6558   0.1491   0.6834   0.1122   7.8769   0.9462   8.1446   0.6891 -0.2677383 1.170551 
1 1 1    1    1   75 o   3.8332   0.8913   0.1647   0.0774   0.1591   0.1306   0.1678   0.0960   3.8194   1.3573   3.8469   1.1557 -0.2751231E-01 1.782641 
1 1 1    1    1   76 o   2.4620   0.7557   0.0119   0.0676  -0.0305   0.1174   0.0329   0.0827   2.4557   1.1125   2.4683   1.0232 -0.1258302E-01 1.511438 
1 1 1    1    1   77 o   2.9890   0.7877   0.0763   0.0585   0.1446   0.1098   0.0491   0.0692   3.5218   1.2452   2.4561   0.9650 1.065739 1.575332 
1 1 1    1    1   78 o   2.3583   0.6879   0.0261   0.0491   0.0617   0.0884   0.0103   0.0590   2.7244   1.0842   1.9922   0.8470 0.7321081 1.375805 
1 1 1    1    1   79 o   4.1041   0.5267   0.1964   0.0380   0.1490   0.0672   0.2186   0.0460   3.6040   0.9273   4.6042   0.4996 -1.000176 1.053312 
1 1 1    1    1   80 o   1.7297   0.5551  -0.0286   0.0394  -0.0001   0.0675  -0.0433   0.0485   2.0282   0.8845   1.4313   0.6709 0.5968447 1.110135 
1 1 1    1    1   81 o   1.9445   0.5859   0.0001   0.0384   0.0372   0.0665  -0.0185   0.0470   2.3196   0.9337   1.5695   0.7079 0.7500669 1.171720 
1 1 1    1    1   82 o   2.1095   0.5883   0.0146   0.0395   0.0708   0.0602  -0.0281   0.0525   2.6174   0.9222   1.6016   0.7308 1.015820 1.176663 
1 1 1    1    1   83 o   2.1515   0.6331   0.0207   0.0443   0.0316   0.0702   0.0135   0.0570   2.3100   0.9482   1.9930   0.8392 0.3169802 1.266199 
1 1 1    1    2    0 o  539.272   2.6236  2908.79   40.013  2908.79   40.013  2908.79   40.013  539.272   3.7103  539.272   3.7103 0.000000 0.000000 
1 1 1    1    2    1 o  768.876   3.7272  5910.58   57.288  6007.10   82.565  5820.98   79.553  774.923   5.3273  762.830   5.2143 12.09375 7.454493 
1 1 1    1    2    2 o  237.242   1.2540  562.893   5.9466  538.155   8.3692  588.116   8.4509  231.977   1.8039  242.507   1.7424 -10.52948 2.507978 
1 1 1    1    2    3 o  293.757   1.4963  859.978   8.7448  891.069   13.151  835.333   11.708  298.499   2.2029  289.014   2.0256 9.484985 2.992583 
1 1 1    1    2    4 o  682.871   3.3152  4664.24   45.277  4672.82   64.178  4655.73   63.886  683.497   4.6948  682.246   4.6820 1.250427 6.630446 
1 1 1    1    2    5 f  164.563   1.5106  269.490   4.9009  263.204   6.3781  278.551   7.6578  162.232   1.9657  166.894   2.2942 -4.661545 3.021179 
1 1 1    1    2    6 o  756.492   3.7535  5724.02   56.729  5715.84   78.397  5733.01   82.190  755.930   5.1855  757.054   5.4283 -1.124329 7.507005 
1 1 1    1    2    7 o  1211.00   5.9967 14672.86  145.057 14627.60  200.030 14723.07  210.667  1209.06   8.2722  1212.95   8.6840 -3.898926 11.99339 
1 1 1    1    2    8 o  835.497   4.2547  6980.10   70.748  6955.85   95.367  7009.79  105.505  833.897   5.7181  837.098   6.3018 -3.201050 8.509412 
1 1 1    1    2    9 o  728.492   3.7167  5304.05   53.855  5269.10   72.351  5347.48   80.648  725.811   4.9841  731.172   5.5150 -5.361328 7.433458 
1 1 1    1    2   10 o  759.468   3.8661  5773.73   58.576  5835.53   80.281  5703.37   85.656  763.824   5.2552  755.112   5.6718 8.711975 7.732162 
1 1 1    1    2   11 o  335.913   1.7603  1128.06   11.765  1124.83   15.842  1132.03   17.567  335.378   2.3618  336.447   2.6107 -1.069366 3.520546 
1 1 1    1    2   12 o  464.153   2.3325  2153.59   21.614  2138.84   29.644  2170.33   31.580  462.458   3.2051  465.848   3.3895 -3.389923 4.664909 
1 1 1    1    2   13 o  196.525   1.0910  386.278   4.2831  387.296   5.9189  385.159   6.2057  196.797   1.5038  196.253   1.5810 0.5437469 2.182002 
1 1 1    1    2   14 o  444.407   2.2379  1975.59   19.881  1990.28   27.742  1960.08   28.506  446.107   3.1094  442.707   3.2195 3.399048 4.475883 
1 1 1    1    2   15 o  216.855   1.1592  469.928   5.0239  461.977   6.9470  478.645   7.2740  214.934   1.6161  218.776   1.6624 -3.842865 2.318491 
1 1 1    1    2   16 o  608.986   2.9729  3709.38   36.207  3728.88   51.489  3690.31   50.925  610.568   4.2165  607.403   4.1920 3.165283 5.945752 
1 1 1    1    2   17 o  575.442   2.8142  3312.01   32.385  3338.33   46.179  3286.53   45.430  577.691   3.9968  573.193   3.9629 4.497864 5.628428 
1 1 1    1    2   18 o  113.302   1.0734  128.546   2.4264  125.770   3.5354  131.019   3.3361  112.144   1.5763  114.460   1.4573 -2.316605 2.146746 
1 1 1    1    2   19 o  379.887   1.8941  1443.35   14.390  1452.43   20.480  1434.49   20.225  381.067   2.6871  378.707   2.6703 2.359894 3.788294 
1 1 1    1    2   20 o  261.670   1.5402  683.208   7.8498  691.803   12.666  677.847   10.003  262.999   2.4079  260.341   1.9211 2.658173 3.080332 
1 1 1    1    2   21 o  511.709   2.5152  2618.61   25.733  2588.16   35.882  2650.87   36.925  508.648   3.5272  514.770   3.5865 -6.122375 5.030329 
1 1 1    1    2   22 o   92.142   1.2678   84.563   2.2887   86.609   3.6418   83.227   2.9423   93.059   1.9567   91.225   1.6126 1.833611 2.535609 
1 1 1    1    2   23 o  425.701   2.3580  1808.90   19.625  1830.60   31.333  1794.90   25.174  427.786   3.6622  423.616   2.9713 4.169128 4.715972 
1 1 1    1    2   24 o  249.913   1.4957  622.083   7.2389  614.626   9.1312  634.697   11.876  247.908   1.8417  251.917   2.3572 -4.009644 2.991309 
1 1 1    1    2   25 o  109.744   1.1057  120.375   2.3418  120.183   2.9463  120.703   3.8591  109.626   1.3438  109.862   1.7563 -0.2354736 2.211461 
1 1 1    1    2   26 o  737.557   3.7529  5441.53   55.350  5394.37   77.442  5490.77   79.141  734.294   5.2732  740.821   5.3414 -6.527588 7.505826 
1 1 1    1    2   27 o  233.347   1.5169  544.108   7.0742  555.741   10.235  533.466   9.7890  235.733   2.1708  230.960   2.1192 4.772141 3.033716 
1 1 1    1    2   28 o  489.144   2.4660  2386.27   24.011  2460.73   35.968  2326.41   32.249  496.003   3.6258  482.284   3.3433 13.71878 4.931962 
1 1 1    1    2   29 o  620.024   3.0303  3839.95   37.526  3744.27   51.497  3948.27   54.796  611.805   4.2086  628.243   4.3610 -16.43774 6.060636 
1 1 1    1    2   30 o  131.267   1.2222  172.381   3.2071  166.460   4.5388  178.286   4.5321  129.015   1.7590  133.520   1.6972 -4.504547 2.444303 
1 1 1    1    2   31 o  224.146   1.2478  502.554   5.5898  499.648   8.0450  505.266   7.7723  223.519   1.7996  224.773   1.7289 -1.253860 2.495558 
1 1 1    1    2   32 o  160.008   1.0314  256.125   3.2989  252.930   4.7238  259.167   4.6089  159.033   1.4852  160.982   1.4315 -1.949036 2.062738 
1 1 1    1    2   33 o  121.755   1.0112  148.592   2.4540  143.531   3.5865  153.048   3.3650  119.801   1.4969  123.710   1.3601 -3.908768 2.022457 
1 1 1    1    2   34 f  244.693   1.3902  598.718   6.7932  600.616   9.8896  597.022   9.3472  245.060   2.0178  244.327   1.9129 0.7328644 2.780383 
1 1 1    1    2   35 o  174.824   1.9324  311.373   5.4499  296.164   11.899  315.411   6.1307  172.059   3.4579  177.589   1.7261 -5.529633 3.864735 
1 1 1    1    2   36 o  425.829   2.3051  1813.70   19.628  1795.47   27.443  1832.79   28.084  423.640   3.2390  428.018   3.2807 -4.378510 4.610178 
1 1 1    1    2   37 o  436.019   2.3549  1902.07   20.535  1893.53   28.906  1910.76   29.176  435.033   3.3223  437.006   3.3382 -1.973663 4.709707 
1 1 1    1    2   38 o   96.569   1.0562   92.594   2.0212   98.057   3.1096   88.598   2.6597   99.017   1.5702   94.121   1.4129 4.895767 2.112310 
1 1 1    1    2   39 o  161.823   1.0432  261.844   3.3757  264.975   4.8328  258.861   4.7173  162.767   1.4846  160.879   1.4661 1.888306 2.086472 
1 1 1    1    2   40 o  286.910   1.5863  822.567   9.0928  803.166   12.520  844.222   13.227  283.336   2.2094  290.484   2.2768 -7.147278 3.172559 
1 1 1    1    2   41 o   81.314   0.9406   66.041   1.5285   62.526   2.1210   69.838   2.2046   79.066   1.3413   83.562   1.3191 -4.495796 1.881271 
1 1 1    1    2   42 o   62.983   1.2303   39.644   1.5348   39.397   2.0310   39.973   2.3433   62.756   1.6182   63.210   1.8536 -0.4534340 2.460565 
1 1 1    1    2   43 o   47.264   1.1876   22.153   1.1173   24.424   1.6835   20.366   1.4936   49.409   1.7036   45.119   1.6552 4.290695 2.375281 
1 1 1    1    2   44 o  186.574   1.0990  348.275   4.1007  346.075   5.8224  350.441   5.7765  185.989   1.5652  187.160   1.5432 -1.170914 2.198050 
1 1 1    1    2   45 o   85.436   0.9959   72.021   1.6552   77.254   2.7134   68.919   2.0889   87.870   1.5440   83.002   1.2583 4.867622 1.991804 
1 1 1    1    2   46 o   57.541   0.8600   33.232   0.9865   30.920   1.4176   35.403   1.3736   55.594   1.2749   59.489   1.1545 -3.895874 1.720006 
1 1 1    1    2   47 o   75.633   0.7405   57.398   1.1166   53.883   1.6091   60.662   1.5508   73.391   1.0963   77.874   0.9957 -4.482590 1.480947 
1 1 1    1    2   48 o  211.168   1.1773  446.044   4.9681  453.722   7.2008  439.069   6.8631  212.898   1.6911  209.439   1.6385 3.459396 2.354682 
1 1 1    1    2   49 o   68.767   0.6881   47.346   0.9451   46.459   1.3641   48.165   1.3107   68.147   1.0009   69.388   0.9445 -1.241112 1.376164 
1 1 1    1    2   50 o   77.270   0.6540   59.731   1.0092   59.716   1.4676   59.745   1.3901   77.260   0.9498   77.280   0.8994 -0.2074432E-01 1.308036 
1 1 1    1    2   51 o   75.035   0.6607   56.266   0.9903   57.519   1.4438   55.152   1.3608   75.823   0.9521   74.247   0.9164 1.575287 1.321434 
1 1 1    1    2   52 o   78.500   0.6175   61.397   0.9672   57.991   1.3139   65.426   1.4290   76.134   0.8629   80.866   0.8835 -4.732529 1.234976 
1 1 1    1    2   53 o   48.873   0.6491   23.946   0.6305   23.474   0.9413   24.330   0.8491   48.433   0.9717   49.312   0.8609 -0.8784676 1.298257 
1 1 1    1    2   54 o   56.690   0.5551   31.824   0.6229   34.381   0.9658   30.003   0.8151   58.618   0.8238   54.762   0.7442 3.856579 1.110138 
1 1 1    1    2   55 o   13.056   1.7560   1.7032   0.4457   2.1260   0.6908   1.4016   0.5834   14.539   2.3757   11.572   2.5865 2.966932 3.511929 
1 1 1    1    2   56 o   68.280   0.5059   46.318   0.6847   49.046   1.0519   44.312   0.9020   70.010   0.7512   66.550   0.6777 3.460037 1.011732 
1 1 1    1    2   57 o   12.793   1.6466   1.7337   0.3978   1.4420   0.6251   1.9323   0.5158   11.718   2.7177   13.868   1.8598 -2.149444 3.293112 
1 1 1    1    2   58 o   31.376   0.6880   10.093   0.4159   8.9005   0.6626   10.869   0.5343   29.803   1.1117   32.950   0.8108 -3.146967 1.375953 
1 1 1    1    2   59 o   31.383   0.6536   9.9042   0.4010   9.6792   0.6345   10.054   0.5175   31.079   1.0208   31.687   0.8166 -0.6075783 1.307243 
1 1 1    1    2   60 o   20.905   0.8966   4.1744   0.3571   5.0885   0.6291   3.7401   0.4337   22.501   1.3979   19.308   1.1230 3.193237 1.793177 
1 1 1    1    2   61 o   35.105   0.5372   12.549   0.3638   11.527   0.5857   13.191   0.4642   33.913   0.8635   36.297   0.6394 -2.384464 1.074455 
1 1 1    1    2   62 o   14.085   1.1399   2.0380   0.3026   1.8962   0.5139   2.1133   0.3744   13.678   1.8784   14.491   1.2918 -0.8127489 2.279699 
1 1 1    1    2   63 o   39.350   0.5538   15.578   0.4137   15.380   0.7042   15.683   0.5111   39.138   0.8996   39.561   0.6460 -0.4224358 1.107506 
1 1 1    1    2   64 o   6.2187   1.6160   0.3243   0.2609   0.3277   0.4091   0.3221   0.3387   6.3767   2.3841   6.0607   2.1822 0.3160906 3.231980 
1 1 1    1    2   65 f   18.025   0.6750   3.3769   0.2297   2.9306   0.3808   3.6322   0.2880   17.035   1.1177   19.015   0.7574 -1.980085 1.350095 
1 1 1    1    2   66 f   11.860   0.9075   1.4385   0.2030   1.3994   0.3483   1.4585   0.2497   11.705   1.4879   12.014   1.0393 -0.3092756 1.814964 
1 1 1    1    2   67 o   15.750   0.6348   2.5968   0.1860   2.2427   0.3167   2.7832   0.2298   14.868   1.0651   16.632   0.6908 -1.764184 1.269514 
1 1 1    1    2   68 o   32.414   0.3386   10.635   0.2139   10.121   0.3389   10.975   0.2757   31.744   0.5338   33.085   0.4166 -1.341249 0.6771580 
1 1 1    1    2   69 o   3.7468   1.1568  -0.0187   0.1590  -0.0492   0.2636  -0.0013   0.1993   3.9148   1.7266   3.5788   1.5399 0.3360367 2.313570 
1 1 1    1    2   70 o   15.388   0.4999   2.4518   0.1452   2.2252   0.2440   2.5758   0.1806   14.791   0.8250   15.985   0.5648 -1.194598 0.9998192 
1 1 1    1    2   71 o   4.0047   1.1284   0.0837   0.1344   0.2019   0.2199   0.0130   0.1699   4.6741   1.7477   3.3354   1.4279 1.338707 2.256859 
1 1 1    1    2   72 o   16.626   0.3641   2.7908   0.1153   2.8114   0.1957   2.7799   0.1427   16.645   0.5880   16.608   0.4296 0.3740692E-01 0.7282288 
1 1 1    1    2   73 o   11.581   0.4873   1.4398   0.1049   1.1769   0.1753   1.5863   0.1309   10.658   0.8222   12.504   0.5233 -1.845868 0.9745411 
1 1 1    1    2   74 o   3.5965   0.9803   0.1156   0.0982   0.0937   0.1630   0.1281   0.1231   3.5929   1.4553   3.6000   1.3138 -0.7046461E-02 1.960627 
1 1 1    1    2   75 f   5.3677   0.8254   0.3148   0.0839   0.4034   0.1394   0.2644   0.1051   5.9167   1.2196   4.8186   1.1126 1.098101 1.650862 
1 1 1    1    2   76 o   5.7127   0.6722   0.3534   0.0718   0.3994   0.1224   0.3292   0.0887   5.8838   1.0803   5.5415   0.8002 0.3423100 1.344383 
1 1 1    1    2   77 o   5.5880   0.7044   0.3858   0.0619   0.2970   0.1280   0.4129   0.0707   4.8730   1.2924   6.3030   0.5609 -1.430038 1.408838 
1 1 1    1    2   78 o   4.4083   0.6988   0.2176   0.0542   0.2296   0.1090   0.2136   0.0625   4.3286   1.2116   4.4880   0.6968 -0.1594677 1.397688 
1 1 1    1    2   79 o   3.7902   0.6392   0.1612   0.0428   0.1576   0.0892   0.1623   0.0489   3.6449   1.1175   3.9355   0.6207 -0.2906182 1.278347 
1 1 1    1    2   80 o   3.1282   0.6611   0.1142   0.0427   0.0865   0.0841   0.1239   0.0496   2.9145   1.0826   3.3419   0.7592 -0.4274042 1.322264 
1 1 1    1    2   81 o   2.8070   0.6761   0.0860   0.0430   0.0633   0.0863   0.0935   0.0496   2.7213   1.0750   2.8927   0.8203 -0.1713676 1.352208 
1 1 1    1    2   82 o   3.1079   0.6952   0.0919   0.0425   0.1552   0.0890   0.0733   0.0483   3.6190   1.1174   2.5968   0.8274 1.022260 1.390398 
1 1 1    1    2   83 o   2.3935   0.6854   0.0423   0.0463   0.0077   0.0992   0.0519   0.0524   2.4484   1.0702   2.3386   0.8566 0.1097572 1.370810 
1 1 1    1    3    0 o  600.743   2.9296  3609.79   49.773  3609.79   49.773  3609.79   49.773  600.743   4.1431  600.743   4.1431 0.000000 0.000000 
1 1 1    1    3    1 o  253.205   1.2943  640.925   6.5523  632.554   9.1312  649.812   9.4076  251.502   1.8153  254.909   1.8453 -3.407745 2.588549 
1 1 1    1    3    2 o  246.097   1.3198  605.053   6.4903  591.825   8.9598  619.657   9.4144  243.270   1.8415  248.924   1.8910 -5.654236 2.639535 
1 1 1    1    3    3 o  1116.64   5.4078 12476.52  120.771 12446.67  170.317 12506.72  171.279  1115.30   7.6355  1117.98   7.6602 -2.684937 10.81568 
1 1 1    1    3    4 o  165.053   0.9350  272.430   3.0864  271.347   4.3593  273.517   4.3705  164.725   1.3232  165.382   1.3213 -0.6573944 1.869972 
1 1 1    1    3    5 o  450.977   2.2172  2032.14   19.981  1991.42   27.593  2077.03   28.973  446.233   3.0918  455.722   3.1788 -9.489075 4.434429 
1 1 1    1    3    6 o  252.078   1.5016  634.861   7.5641  621.924   10.442  649.143   10.972  249.379   2.0937  254.777   2.1532 -5.398376 3.003290 
1 1 1    1    3    7 o  695.116   3.3832  4829.94   47.008  4751.92   65.195  4914.44   67.844  689.274   4.7292  700.958   4.8394 -11.68433 6.766495 
1 1 1    1    3    8 f  955.511   4.6344  9131.39   88.547  9223.12  126.724  9043.87  123.776  960.197   6.5989  950.825   6.5089 9.372009 9.268816 
1 1 1    1    3    9 o  1033.88   5.0160 10693.24  103.719 10723.12  147.140 10663.72  146.224  1035.32   7.1060  1032.45   7.0814 2.869995 10.03208 
1 1 1    1    3   10 o  314.938   1.7790  991.966   11.203  968.412   15.817  1015.68   15.871  311.186   2.5414  318.690   2.4901 -7.504608 3.558004 
1 1 1    1    3   11 o  745.324   3.7083  5553.67   55.183  5513.97   75.729  5598.62   80.578  742.490   5.0997  748.159   5.3851 -5.669006 7.416596 
1 1 1    1    3   12 o  413.975   2.0961  1714.27   17.351  1739.67   24.394  1688.25   24.684  417.080   2.9244  410.870   3.0038 6.210480 4.192233 
1 1 1    1    3   13 o  710.156   3.5387  5040.05   50.147  4983.96   68.477  5104.93   73.641  705.903   4.8503  714.410   5.1540 -8.506714 7.077319 
1 1 1    1    3   14 o  522.350   2.6232  2729.33   27.386  2742.40   38.091  2715.36   39.403  523.646   3.6371  521.055   3.7810 2.590820 5.246419 
1 1 1    1    3   15 o  933.606   4.6360  8720.58   86.476  8716.19  119.616  8725.40  125.164  933.371   6.4077  933.842   6.7015 -0.4709473 9.271991 
1 1 1    1    3   16 o  469.988   2.3166  2209.07   21.774  2195.05   30.544  2223.56   31.048  468.472   3.2599  471.503   3.2924 -3.030914 4.633274 
1 1 1    1    3   17 f  496.649   2.4446  2466.91   24.279  2489.56   34.661  2445.09   34.020  498.887   3.4738  494.411   3.4404 4.474976 4.889142 
1 1 1    1    3   18 o  288.637   1.4832  832.945   8.5601  845.696   12.264  820.831   11.954  290.790   2.1087  286.484   2.0863 4.306366 2.966340 
1 1 1    1    3   19 f  325.561   1.6496  1060.04   10.740  1064.99   15.251  1055.16   15.129  326.316   2.3368  324.806   2.3289 1.509491 3.299114 
1 1 1    1    3   20 o  157.008   1.3956  246.884   4.2572  245.106   6.8811  247.986   5.4188  156.548   2.1978  157.469   1.7206 -0.9212799 2.791168 
1 1 1    1    3   21 o  610.767   2.9924  3732.00   36.550  3710.50   51.345  3754.08   52.042  608.985   4.2156  612.548   4.2480 -3.563110 5.984736 
1 1 1    1    3   22 o  416.539   2.4876  1739.71   20.527  1704.93   31.093  1766.57   27.328  412.831   3.7658  420.248   3.2514 -7.416473 4.975244 
1 1 1    1    3   23 o  213.479   1.3467  452.993   5.5251  445.933   6.8893  465.718   9.2496  211.165   1.6313  215.794   2.1432 -4.628662 2.693344 
1 1 1    1    3   24 o   64.696   1.8143   43.303   2.2304   36.763   3.6241   47.290   2.8297   60.627   2.9888   68.765   2.0576 -8.137871 3.628588 
1 1 1    1    3   25 o  437.186   2.3701  1911.68   20.723  1909.29   29.202  1914.11   29.413  436.911   3.3419  437.462   3.3618 -0.5505066 4.740253 
1 1 1    1    3   26 o  298.875   1.5351  893.095   9.1733  884.738   12.784  901.964   13.170  297.434   2.1491  300.315   2.1927 -2.880981 3.070294 
1 1 1    1    3   27 o  693.041   3.4591  4804.02   47.886  4822.36   69.554  4787.50   66.025  694.292   5.0090  691.790   4.7720 2.501343 6.918244 
1 1 1    1    3   28 o  387.744   1.9393  1503.37   15.036  1490.92   21.018  1516.43   21.520  386.099   2.7218  389.388   2.7633 -3.289063 3.878655 
1 1 1    1    3   29 o  286.914   1.6238  823.505   9.2867  820.436   13.692  826.121   12.638  286.417   2.3902  287.410   2.1986 -0.9930115 3.247617 
1 1 1    1    3   30 o  518.514   2.6048  2689.50   27.010  2638.41   38.158  2740.81   38.237  513.577   3.7149  523.451   3.6524 -9.874512 5.209693 
1 1 1    1    3   31 o  840.396   4.4795  7067.69   75.270  6988.94  104.997  7150.96  107.959  835.588   6.2829  845.204   6.3866 -9.616455 8.958922 
1 1 1    1    3   32 o  339.502   2.1624  1145.18   14.102  1180.35   23.649  1125.78   17.568  343.508   3.4423  335.496   2.6182 8.011810 4.324839 
1 1 1    1    3   33 o  475.776   2.5664  2260.30   24.379  2198.09   33.337  2331.81   35.741  468.756   3.5559  482.797   3.7015 -14.04099 5.132800 
1 1 1    1    3   34 o  426.938   2.2636  1820.04   19.256  1786.94   26.025  1860.07   28.625  422.662   3.0787  431.214   3.3191 -8.551758 4.527126 
1 1 1    1    3   35 o   71.856   1.3295   51.598   1.9093   54.412   2.7394   48.940   2.6625   73.760   1.8570   69.953   1.9031 3.807053 2.658931 
1 1 1    1    3   36 o  127.979   1.3300  165.975   3.2964  154.704   5.2789  173.180   4.2204  124.368   2.1223  131.591   1.6036 -7.222198 2.660012 
1 1 1    1    3   37 f  270.391   1.5187  731.162   8.2118  738.048   11.727  724.537   11.503  271.639   2.1585  269.142   2.1370 2.497314 3.037415 
1 1 1    1    3   38 o  220.732   1.5746  490.977   6.6246  475.317   11.128  499.574   8.2449  217.975   2.5525  223.489   1.8446 -5.513535 3.149238 
1 1 1    1    3   39 o  146.410   0.9319  214.277   2.7280  209.921   3.8020  218.901   3.9166  144.876   1.3121  147.943   1.3237 -3.066391 1.863837 
1 1 1    1    3   40 o  356.647   1.7722  1272.64   12.640  1281.26   18.007  1264.27   17.747  357.836   2.5161  355.458   2.4964 2.378906 3.544412 
1 1 1    1    3   41 o   79.506   1.1108   64.177   1.7339   57.291   2.6317   69.460   2.3050   75.679   1.7387   83.334   1.3830 -7.655121 2.221669 
1 1 1    1    3   42 o  196.746   1.1555  387.097   4.5457  381.572   6.3439  392.927   6.5166  195.304   1.6241  198.188   1.6441 -2.883667 2.310993 
1 1 1    1    3   43 o  139.212   0.9197  193.786   2.5595  195.868   3.6858  191.847   3.5570  139.933   1.3170  138.491   1.2842 1.442780 1.839478 
1 1 1    1    3   44 o  265.180   1.4679  703.572   7.7832  694.383   10.869  713.245   11.151  263.404   2.0631  266.955   2.0885 -3.550934 2.935716 
1 1 1    1    3   45 o  114.504   0.8450  131.375   1.9308  127.186   2.7973  135.186   2.6684  112.756   1.2404  116.251   1.1477 -3.495293 1.689924 
1 1 1    1    3   46 o   88.842   0.7606   78.673   1.3469   75.721   1.8192   82.255   2.0038   87.004   1.0455   90.679   1.1049 -3.674232 1.521135 
1 1 1    1    3   47 o   79.724   0.7243   63.228   1.1499   67.235   1.7260   60.029   1.5420   81.983   1.0527   77.466   0.9953 4.516579 1.448690 
1 1 1    1    3   48 o  103.102   0.7268  106.331   1.4976  106.583   2.1607  106.099   2.0776  103.218   1.0466  102.985   1.0087 0.2327728 1.453600 
1 1 1    1    3   49 o   81.284   0.6749   65.956   1.0941   67.889   1.6187   64.330   1.4847   82.378   0.9825   80.191   0.9257 2.186600 1.349893 
1 1 1    1    3   50 o  198.656   1.1056  394.898   4.3903  400.894   6.3350  389.357   6.0899  200.104   1.5829  197.209   1.5440 2.894730 2.211255 
1 1 1    1    3   51 o   66.452   0.6156   44.142   0.8147   44.557   1.2117   43.800   1.1007   66.736   0.9078   66.169   0.8318 0.5670547 1.231233 
1 1 1    1    3   52 o   70.346   0.5681   49.403   0.7963   50.638   1.1852   48.388   1.0750   71.145   0.8330   69.548   0.7728 1.596619 1.136264 
1 1 1    1    3   53 o  130.793   0.7060  171.122   1.8452  172.920   2.6688  169.475   2.5540  131.449   1.0152  130.136   0.9813 1.312515 1.411908 
1 1 1    1    3   54 o   75.881   0.5367   57.503   0.8114   58.759   1.2076   56.469   1.0955   76.634   0.7879   75.128   0.7291 1.505630 1.073458 
1 1 1    1    3   55 o   13.334   1.7524   1.7033   0.4475   3.0235   0.7224   0.8811   0.5701   17.349   2.0820   9.3184   2.8193 8.030875 3.504725 
1 1 1    1    3   56 o   46.709   0.5520   22.031   0.5108   19.848   0.7507   23.913   0.6971   44.533   0.8429   48.886   0.7130 -4.353024 1.104017 
1 1 1    1    3   57 o   20.820   0.9839   4.3349   0.4005   4.4030   0.6400   4.2910   0.5134   20.948   1.5275   20.692   1.2406 0.2564144 1.967877 
1 1 1    1    3   58 o   14.131   1.3478   2.0164   0.3713   1.9769   0.5925   2.0419   0.4765   14.007   2.1151   14.256   1.6712 -0.2489519 2.695695 
1 1 1    1    3   59 o   60.915   0.4547   37.230   0.5517   35.992   0.8099   38.302   0.7535   59.965   0.6753   61.865   0.6090 -1.900169 0.9093713 
1 1 1    1    3   60 o   27.766   0.7471   7.7770   0.3717   7.6304   0.7014   7.8343   0.4383   27.564   1.2722   27.967   0.7836 -0.4030342 1.494199 
1 1 1    1    3   61 o   24.191   0.6441   5.7539   0.3039   6.3664   0.4972   5.3884   0.3840   25.194   0.9868   23.188   0.8281 2.005457 1.288211 
1 1 1    1    3   62 o   12.637   1.1396   1.6713   0.2738   1.4006   0.4415   1.8407   0.3491   11.752   1.8783   13.522   1.2909 -1.770183 2.279159 
1 1 1    1    3   63 f   25.929   0.5945   6.9927   0.2828   6.1071   0.4964   7.4183   0.3441   24.649   1.0069   27.209   0.6323 -2.559858 1.188964 
1 1 1    1    3   64 o   31.192   0.4439   9.7737   0.2763   9.3288   0.3978   10.189   0.3842   30.501   0.6520   31.882   0.6025 -1.381109 0.8877518 
1 1 1    1    3   65 o   21.538   0.5121   4.7272   0.2120   4.3972   0.3453   4.9268   0.2686   20.912   0.8257   22.163   0.6059 -1.251501 1.024171 
1 1 1    1    3   66 o   5.4992   1.3782   0.2487   0.2063   0.0112   0.3089   0.4399   0.2772   4.5232   1.9306   6.4753   1.9673 -1.952155 2.756320 
1 1 1    1    3   67 o   14.416   0.6493   2.2658   0.1713   1.6085   0.2806   2.6565   0.2163   12.580   1.1151   16.252   0.6656 -3.671304 1.298641 
1 1 1    1    3   68 o   21.446   0.3846   4.7157   0.1562   4.3114   0.2615   4.9403   0.1949   20.699   0.6316   22.193   0.4390 -1.494482 0.7691718 
1 1 1    1    3   69 o   16.078   0.4477   2.6606   0.1342   2.4475   0.2321   2.7675   0.1645   15.559   0.7459   16.596   0.4955 -1.036378 0.8954347 
1 1 1    1    3   70 o   6.1729   1.0075   0.4794   0.1293   0.1489   0.2275   0.6372   0.1572   4.4655   1.7509   7.8803   0.9973 -3.414756 2.015063 
1 1 1    1    3   71 o   6.4246   0.9853   0.4504   0.1185   0.4381   0.2074   0.4563   0.1444   6.2260   1.6417   6.6232   1.0901 -0.3972611 1.970628 
1 1 1    1    3   72 o   17.068   0.3247   2.9050   0.0987   3.0172   0.1906   2.8639   0.1154   17.255   0.5522   16.880   0.3419 0.3756008 0.6494817 
1 1 1    1    3   73 o   13.098   0.3835   1.8751   0.0878   1.4549   0.1605   2.0543   0.1048   11.915   0.6735   14.280   0.3669 -2.365010 0.7669894 
1 1 1    1    3   74 o   4.1643   0.9275   0.1913   0.0823   0.1998   0.1477   0.1875   0.0991   4.2397   1.4488   4.0889   1.1586 0.1508832 1.855099 
1 1 1    1    3   75 f   6.9425   0.5257   0.5036   0.0633   0.5068   0.1254   0.5025   0.0733   6.8779   0.9120   7.0071   0.5231 -0.1292009 1.051311 
1 1 1    1    3   76 o   2.7464   0.7618   0.0656   0.0611  -0.0110   0.1204   0.0922   0.0709   2.5683   1.1464   2.9245   1.0036 -0.3561885 1.523610 
1 1 1    1    3   77 o   4.0242   0.7546   0.2143   0.0644   0.0867   0.1329   0.2536   0.0737   3.1838   1.3056   4.8646   0.7571 -1.680715 1.509251 
1 1 1    1    3   78 o   2.4221   0.7349   0.0233   0.0580   0.0051   0.1150   0.0296   0.0671   2.5857   1.1405   2.2584   0.9272 0.3273201 1.469830 
1 1 1    1    3   79 o   2.9794   0.7219   0.0894   0.0496   0.1298   0.0866   0.0697   0.0605   3.3520   1.1093   2.6069   0.9240 0.7450676 1.443743 
1 1 1    1    3   80 o   3.4611   0.6958   0.1328   0.0477   0.1557   0.0857   0.1226   0.0574   3.6313   1.0921   3.2908   0.8624 0.3404419 1.391532 
1 1 1    1    3   81 o   2.3312   0.6454   0.0435   0.0441   0.0040   0.0783   0.0619   0.0534   2.1943   0.9549   2.4681   0.8686 -0.2738326 1.290853 
1 1 1    1    3   82 o   2.4994   0.6181   0.0662   0.0385   0.0168   0.0759   0.0834   0.0448   2.2558   0.9597   2.7431   0.7791 -0.4872396 1.236147 
1 1 1    1    3   83 o   2.4390   0.6888   0.0382   0.0491   0.0729   0.0829   0.0195   0.0610   2.7808   1.0644   2.0972   0.8745 0.6836076 1.377524 
1 1 1    1    4    0 o  983.534   4.7712  9676.96  132.714  9676.96  132.714  9676.96  132.714  983.534   6.7475  983.534   6.7475 0.000000 0.000000 
1 1 1    1    4    1 o  563.446   2.7573  3174.80   31.068  3200.08   44.337  3150.41   43.546  565.649   3.9192  561.242   3.8794 4.407043 5.514508 
1 1 1    1    4    2 o  496.724   2.4406  2467.19   24.243  2490.95   34.662  2444.44   33.919  499.064   3.4727  494.384   3.4304 4.680176 4.881292 
1 1 1    1    4    3 o  629.794   3.0725  3966.56   38.696  3999.55   55.257  3934.82   54.208  632.362   4.3691  627.225   4.3212 5.136292 6.145051 
1 1 1    1    4    4 o  788.573   3.8400  6219.01   60.551  6161.61   84.689  6279.04   86.608  784.853   5.3952  792.294   5.4657 -7.440918 7.679965 
1 1 1    1    4    5 o  614.010   2.9983  3770.60   36.819  3758.14   51.869  3783.25   52.273  612.987   4.2309  615.032   4.2496 -2.044495 5.996621 
1 1 1    1    4    6 o  999.756   4.8498  9998.34   96.965  9937.19  136.148 10061.29  138.130  996.656   6.8303  1002.86   6.8868 -6.201172 9.699549 
1 1 1    1    4    7 o  673.596   3.2861  4537.56   44.265  4503.44   62.049  4572.92   63.164  671.018   4.6235  676.173   4.6707 -5.155090 6.572115 
1 1 1    1    4    8 o  526.435   2.6460  2771.89   27.837  2765.41   40.152  2777.88   38.627  525.842   3.8178  527.028   3.6646 -1.186096 5.291967 
1 1 1    1    4    9 o  243.785   1.4584  596.062   7.0792  615.808   9.6673  573.230   10.395  248.151   1.9479  239.418   2.1710 8.733215 2.916718 
1 1 1    1    4   10 o   53.494   1.2742   28.502   1.3602   30.345   2.0082   26.939   1.8488   55.086   1.8228   51.902   1.7811 3.183624 2.548493 
1 1 1    1    4   11 o  325.313   1.6494  1058.31   10.731  1054.83   15.120  1061.84   15.234  324.774   2.3277  325.852   2.3376 -1.077698 3.298863 
1 1 1    1    4   12 o  287.013   1.4813  823.234   8.4976  808.964   11.771  838.762   12.279  284.418   2.0694  289.609   2.1200 -5.190491 2.962568 
1 1 1    1    4   13 o  715.980   3.4905  5127.42   49.983  5130.11   70.720  5124.74   70.652  716.167   4.9374  715.792   4.9352 0.3748169 6.981001 
1 1 1    1    4   14 o  310.134   1.6583  962.755   10.265  976.792   14.138  947.103   14.929  312.528   2.2618  307.740   2.4256 4.787567 3.316546 
1 1 1    1    4   15 o  277.025   1.6223  765.185   8.9479  790.751   13.394  744.579   12.025  281.191   2.3816  272.860   2.2035 8.331085 3.244630 
1 1 1    1    4   16 o  447.015   2.2679  1997.68   20.239  1983.03   27.750  2014.32   29.582  445.268   3.1161  448.761   3.2959 -3.493561 4.535758 
1 1 1    1    4   17 o  249.327   1.6383  621.633   8.1681  617.075   11.423  626.401   11.684  248.393   2.2995  250.262   2.3343 -1.869537 3.276695 
1 1 1    1    4   18 o  349.380   1.8076  1221.22   12.623  1230.91   17.583  1210.92   18.133  350.812   2.5061  347.948   2.6058 2.863800 3.615285 
1 1 1    1    4   19 o  365.214   2.1108  1333.23   15.189  1339.59   23.630  1328.75   19.827  365.948   3.2286  364.481   2.7199 1.467163 4.221552 
1 1 1    1    4   20 o  131.953   0.9611  174.137   2.5359  173.529   3.6196  174.723   3.5540  131.727   1.3739  132.179   1.3444 -0.4522705 1.922229 
1 1 1    1    4   21 o  140.890   1.0253  198.814   2.8578  200.614   3.7827  196.420   4.3621  141.635   1.3354  140.145   1.5563 1.489502 2.050667 
1 1 1    1    4   22 o  125.957   1.0026  158.663   2.5238  158.564   3.6411  158.755   3.5015  125.919   1.4458  125.995   1.3895 -0.7640839E-01 2.005287 
1 1 1    1    4   23 o  190.212   1.2526  362.964   4.6365  366.826   5.9268  356.872   7.4433  191.522   1.5473  188.903   1.9702 2.619461 2.505120 
1 1 1    1    4   24 o  773.417   3.9544  5983.43   60.889  6004.39   90.614  5966.18   82.217  774.630   5.8488  772.204   5.3235 2.425720 7.908771 
1 1 1    1    4   25 o  867.348   4.4322  7518.34   76.396  7444.49  102.187  7611.91  115.031  862.557   5.9235  872.140   6.5948 -9.582825 8.864466 
1 1 1    1    4   26 o  446.927   2.2155  1997.74   19.803  2003.44   28.040  1992.07   27.973  447.563   3.1325  446.290   3.1339 1.272980 4.431039 
1 1 1    1    4   27 o  482.587   2.5461  2329.91   24.567  2304.50   35.056  2354.44   34.438  480.000   3.6517  485.175   3.5491 -5.175659 5.092196 
1 1 1    1    4   28 o  239.477   1.5232  572.719   7.2695  564.180   9.8398  582.980   10.786  237.516   2.0714  241.439   2.2338 -3.923416 3.046385 
1 1 1    1    4   29 o  398.344   2.4008  1583.15   18.761  1607.44   29.677  1566.98   24.212  400.874   3.7015  395.814   3.0585 5.059906 4.801675 
1 1 1    1    4   30 o  176.851   1.2681  312.519   4.4770  317.047   6.5526  308.554   6.1312  178.051   1.8401  175.651   1.7453 2.400421 2.536123 
1 1 1    1    4   31 o  281.971   1.5621  795.157   8.7946  794.875   12.094  795.474   12.812  281.919   2.1449  282.023   2.2715 -0.1042480 3.124147 
1 1 1    1    4   32 o  250.590   1.6994  629.623   8.3899  618.760   12.981  637.415   10.995  248.726   2.6095  252.455   2.1776 -3.728607 3.398748 
1 1 1    1    4   33 o  255.890   1.5571  654.856   7.9315  655.178   11.803  654.591   10.710  255.945   2.3057  255.834   2.0932 0.1111298 3.114142 
1 1 1    1    4   34 f  403.090   2.1904  1625.30   17.658  1625.40   24.919  1625.20   25.026  403.102   3.0909  403.077   3.1044 0.2517700E-01 4.380745 
1 1 1    1    4   35 o  526.684   2.6963  2774.52   28.392  2742.38   39.545  2808.71   40.789  523.540   3.7767  529.828   3.8493 -6.288391 5.392603 
1 1 1    1    4   36 o  265.932   1.9918  707.880   9.3630  706.526   18.141  708.372   10.931  265.737   3.4134  266.128   2.0538 -0.3905640 3.983651 
1 1 1    1    4   37 o  200.536   1.1439  402.185   4.5870  392.292   6.4618  412.235   6.5125  198.050   1.6313  203.022   1.6039 -4.972183 2.287743 
1 1 1    1    4   38 o  243.917   1.3080  594.093   6.3631  607.806   9.4017  582.502   8.6435  246.509   1.9070  241.326   1.7908 5.182556 2.616030 
1 1 1    1    4   39 o  405.310   2.0934  1643.49   16.965  1623.63   23.665  1664.48   24.333  402.795   2.9377  407.825   2.9832 -5.030029 4.186834 
1 1 1    1    4   40 f  109.398   1.1579  119.650   2.5308  127.417   3.6230  112.248   3.5367  112.865   1.6050  105.933   1.6693 6.931854 2.315734 
1 1 1    1    4   41 o  145.232   0.9689  210.940   2.8140  208.975   3.9472  212.971   4.0127  144.544   1.3654  145.920   1.3750 -1.375412 1.937736 
1 1 1    1    4   42 o  268.417   1.8147  728.176   9.3525  695.476   15.397  747.297   11.773  263.558   2.9210  273.277   2.1541 -9.718658 3.629361 
1 1 1    1    4   43 o  181.428   1.0814  329.225   3.9233  325.373   5.4946  333.231   5.6037  180.346   1.5233  182.510   1.5352 -2.163971 2.162707 
1 1 1    1    4   44 o   86.474   0.9350   74.468   1.5841   76.456   2.5214   73.171   2.0361   87.421   1.4421   85.528   1.1903 1.893005 1.869911 
1 1 1    1    4   45 o  203.559   1.1624  414.060   4.7272  402.960   6.5031  426.497   6.8837  200.672   1.6203  206.446   1.6672 -5.773376 2.324876 
1 1 1    1    4   46 o  212.550   1.1951  451.535   5.0747  439.933   6.9809  464.536   7.3899  209.661   1.6648  215.439   1.7151 -5.777542 2.390216 
1 1 1    1    4   47 o   51.884   0.8245   26.741   0.8519   29.006   1.2790   24.935   1.1422   53.845   1.1877   49.924   1.1439 3.920578 1.648999 
1 1 1    1    4   48 o  149.204   0.8469  222.386   2.5240  216.037   3.4668  229.545   3.6816  146.943   1.1797  151.464   1.2154 -4.521713 1.693714 
1 1 1    1    4   49 o   33.917   0.9319   11.505   0.6320   11.874   0.9065   11.156   0.8815   34.446   1.3159   33.388   1.3200 1.057945 1.863880 
1 1 1    1    4   50 o   72.784   0.6273   52.669   0.9062   55.544   1.3831   50.506   1.1996   74.512   0.9281   71.055   0.8441 3.456833 1.254521 
1 1 1    1    4   51 o   56.352   0.6270   31.882   0.7033   30.401   1.0316   33.169   0.9615   55.123   0.9357   57.581   0.8349 -2.457405 1.254024 
1 1 1    1    4   52 o   79.538   0.5848   63.232   0.9236   63.784   1.3947   62.801   1.2326   79.845   0.8734   79.231   0.7779 0.6136093 1.169578 
1 1 1    1    4   53 o   97.238   0.7091   95.753   1.3186   90.673   2.1855   98.661   1.6535   95.175   1.1482   99.302   0.8325 -4.127525 1.418242 
1 1 1    1    4   54 o   30.909   0.7993   9.5644   0.4872   9.5664   0.7547   9.5630   0.6380   30.909   1.2209   30.909   1.0320 -0.4272461E-03 1.598619 
1 1 1    1    4   55 o   59.378   0.5169   35.397   0.6111   33.748   0.8946   36.840   0.8368   58.075   0.7702   60.681   0.6895 -2.605961 1.033767 
1 1 1    1    4   56 o   58.308   0.5008   34.089   0.5807   33.324   0.8633   34.721   0.7847   57.707   0.7480   58.909   0.6661 -1.201450 1.001560 
1 1 1    1    4   57 o   29.388   0.7038   8.5466   0.4049   9.1387   0.6515   8.1740   0.5168   30.204   1.0785   28.573   0.9044 1.631283 1.407516 
1 1 1    1    4   58 o   52.517   0.4709   27.508   0.4896   28.247   0.7521   26.965   0.6449   53.125   0.7079   51.910   0.6212 1.214657 0.9417816 
1 1 1    1    4   59 o   64.294   0.4922   41.658   0.6170   40.093   0.9795   42.687   0.7943   63.279   0.7740   65.309   0.6081 -2.030544 0.9843235 
1 1 1    1    4   60 o   26.952   0.6292   7.3584   0.3291   6.9386   0.5259   7.6287   0.4219   26.305   0.9996   27.598   0.7644 -1.292715 1.258319 
1 1 1    1    4   61 o   19.266   0.8091   3.7199   0.2967   3.7511   0.5049   3.7034   0.3667   19.316   1.3070   19.217   0.9541 0.9909821E-01 1.618245 
1 1 1    1    4   62 o   35.112   0.4975   12.358   0.3489   13.225   0.4968   11.514   0.4901   36.330   0.6837   33.895   0.7230 2.435181 0.9950700 
1 1 1    1    4   63 o   13.013   1.0941   1.9673   0.2396   1.1272   0.3918   2.4690   0.3027   10.351   1.9635   15.675   0.9657 -5.323669 2.188140 
1 1 1    1    4   64 o   36.817   0.4011   13.664   0.2913   13.069   0.4452   14.109   0.3853   36.105   0.6166   37.529   0.5133 -1.424042 0.8022783 
1 1 1    1    4   65 o   36.588   0.3372   13.457   0.2411   13.196   0.3822   13.630   0.3107   36.285   0.5267   36.892   0.4212 -0.6069260 0.6743865 
1 1 1    1    4   66 o   12.262   0.8011   1.6060   0.1843   1.2333   0.2958   1.8426   0.2357   11.002   1.3443   13.521   0.8717 -2.518620 1.602143 
1 1 1    1    4   67 o   9.1975   0.9025   0.8428   0.1597   0.9438   0.2711   0.7891   0.1977   9.5862   1.4138   8.8088   1.1221 0.7774343 1.804929 
1 1 1    1    4   68 o   8.5281   0.9723   0.7674   0.1499   0.7423   0.2629   0.7795   0.1825   8.3051   1.6413   8.7512   1.0426 -0.4460831 1.944504 
1 1 1    1    4   69 o   14.916   0.4956   2.1773   0.1326   2.4062   0.2567   2.0940   0.1549   15.404   0.8332   14.428   0.5368 0.9753952 0.9912019 
1 1 1    1    4   70 o   10.962   0.6329   1.2894   0.1233   1.0875   0.2251   1.3759   0.1473   10.259   1.0971   11.666   0.6314 -1.406839 1.265846 
1 1 1    1    4   71 o   6.3195   0.9669   0.4959   0.1128   0.2753   0.2076   0.5884   0.1344   5.0722   1.7178   7.5669   0.8884 -2.494687 1.933890 
1 1 1    1    4   72 o   6.6892   0.8541   0.5014   0.0997   0.4435   0.1840   0.5256   0.1187   6.2398   1.4922   7.1386   0.8315 -0.8988490 1.708180 
1 1 1    1    4   73 o   9.5984   0.4998   0.9846   0.0832   0.8681   0.1596   1.0280   0.0975   9.1235   0.8746   10.073   0.4840 -0.9496307 0.9996125 
1 1 1    1    4   74 o   3.5636   0.9057   0.1205   0.0776   0.1601   0.1397   0.1029   0.0933   3.9058   1.4022   3.2213   1.1468 0.6844566 1.811443 
1 1 1    1    4   75 o   12.500   0.2602   1.6687   0.0600   1.3307   0.1011   1.8520   0.0745   11.436   0.4421   13.563   0.2745 -2.126921 0.5204169 
1 1 1    1    4   76 o   2.8108   0.8370   0.0447   0.0714   0.0676   0.1422   0.0371   0.0825   3.1366   1.3231   2.4851   1.0256 0.6515059 1.674055 
1 1 1    1    4   77 o   2.4899   0.7329   0.0311   0.0630  -0.1139   0.1307   0.0750   0.0719   2.2470   1.0688   2.7328   1.0032 -0.4858639 1.465809 
1 1 1    1    4   78 o   3.1826   0.7490   0.1199   0.0536   0.0481   0.1234   0.1365   0.0595   2.8916   1.2269   3.4736   0.8595 -0.5819931 1.498000 
1 1 1    1    4   79 o   3.4452   0.6354   0.1552   0.0452   0.0473   0.0985   0.1840   0.0508   2.6962   1.1170   4.1942   0.6059 -1.498044 1.270779 
1 1 1    1    4   80 f   4.6208   0.5804   0.2442   0.0408   0.2184   0.0913   0.2506   0.0456   4.3008   1.0652   4.9408   0.4616 -0.6400766 1.160896 
1 1 1    1    4   81 o   3.5167   0.7166   0.1347   0.0494   0.1700   0.0924   0.1206   0.0584   3.7724   1.1338   3.2609   0.8765 0.5114555 1.433113 
1 1 1    1    4   82 o   2.5088   0.7185   0.0485   0.0536  -0.1163   0.1416   0.0761   0.0579   2.3456   1.1141   2.6720   0.9075 -0.3264577 1.436935 
1 1 1    1    4   83 o   2.4481   0.7236   0.0315   0.0585   0.0321   0.0913   0.0310   0.0762   2.5265   1.0628   2.3697   0.9824 0.1568208 1.447283 
1 1 1    1    5    0 o  897.916   4.3637  8065.04  110.814  8065.04  110.814  8065.04  110.814  897.916   6.1713  897.916   6.1713 0.000000 0.000000 
1 1 1    1    5    1 o  614.983   3.0139  3779.07   37.037  3863.21   53.738  3702.95   51.116  621.496   4.3232  608.471   4.2004 13.02490 6.027727 
1 1 1    1    5    2 o  825.173   4.0146  6811.02   66.255  6809.95   93.665  6812.10   93.733  825.108   5.6759  825.238   5.6792 -0.1298828 8.029258 
1 1 1    1    5    3 o  711.464   3.4700  5062.60   49.373  5037.61   69.417  5088.18   70.237  709.688   4.8907  713.240   4.9238 -3.552124 6.939905 
1 1 1    1    5    4 o  1368.88   6.6310 18752.04  181.540 18787.96  257.313 18716.44  256.163  1370.19   9.3897  1367.58   9.3656 2.607666 13.26199 
1 1 1    1    5    5 o  537.445   2.6425  2887.41   28.391  2845.00   39.459  2932.92   40.881  533.356   3.6991  541.533   3.7746 -8.176514 5.284965 
1 1 1    1    5    6 o  487.002   2.4056  2371.91   23.430  2367.00   33.059  2376.86   33.212  486.496   3.3977  487.509   3.4063 -1.012787 4.811140 
1 1 1    1    5    7 o  477.017   2.4165  2276.18   23.044  2256.47   33.007  2294.92   32.187  475.001   3.4745  479.033   3.3596 -4.031891 4.833056 
1 1 1    1    5    8 o  691.753   3.3782  4785.63   46.734  4755.33   65.614  4816.84   66.580  689.531   4.7579  693.975   4.7970 -4.444214 6.756413 
1 1 1    1    5    9 o  468.868   2.3241  2198.48   21.793  2189.93   30.685  2207.20   30.958  467.948   3.2786  469.789   3.2949 -1.841400 4.648206 
1 1 1    1    5   10 o  240.635   1.6691  577.782   7.9868  567.487   10.691  590.786   12.015  238.215   2.2439  243.055   2.4716 -4.840073 3.338291 
1 1 1    1    5   11 o  901.798   4.3837  8134.78   79.063  8161.23  112.244  8108.73  111.384  903.253   6.2133  900.344   6.1857 2.908569 8.767424 
1 1 1    1    5   12 o  963.027   4.6797  9277.95   90.133  9291.19  127.662  9264.79  127.273  963.712   6.6235  962.342   6.6127 1.369751 9.359365 
1 1 1    1    5   13 o  291.545   1.5172  849.932   8.8457  843.605   12.404  856.479   12.618  290.441   2.1353  292.649   2.1559 -2.207581 3.034395 
1 1 1    1    5   14 o  213.101   1.4299  453.877   6.0818  458.274   8.9102  450.041   8.3218  214.067   2.0812  212.136   1.9614 1.930893 2.859800 
1 1 1    1    5   15 o  367.440   2.3738  1349.22   17.384  1336.45   23.565  1364.45   25.749  365.538   3.2233  369.341   3.4858 -3.803070 4.747687 
1 1 1    1    5   16 o  738.198   3.6032  5452.70   53.195  5476.76   75.608  5429.13   74.856  739.809   5.1099  736.588   5.0813 3.221497 7.206306 
1 1 1    1    5   17 o  223.877   1.2348  500.090   5.5193  520.176   8.1004  482.684   7.5407  228.063   1.7759  219.691   1.7162 8.371933 2.469650 
1 1 1    1    5   18 o  338.561   1.8181  1145.14   12.230  1157.84   18.423  1135.13   16.354  340.234   2.7074  336.887   2.4272 3.347107 3.636103 
1 1 1    1    5   19 o  188.722   1.1464  354.986   4.3036  345.246   5.7594  367.301   6.4760  185.801   1.5499  191.643   1.6896 -5.841660 2.292781 
1 1 1    1    5   20 o  471.574   2.3926  2224.53   22.540  2224.40   31.152  2224.68   32.655  471.563   3.3030  471.585   3.4623 -0.2206421E-01 4.785127 
1 1 1    1    5   21 o  331.572   1.8098  1099.77   11.998  1091.70   17.147  1107.51   16.793  330.379   2.5951  332.765   2.5232 -2.386017 3.619560 
1 1 1    1    5   22 o  267.820   1.6705  717.304   8.8404  716.960   11.635  717.774   13.598  267.747   2.1727  267.893   2.5380 -0.1465149 3.340965 
1 1 1    1    5   23 o  416.880   2.2306  1737.97   18.566  1733.80   25.499  1742.67   27.085  416.350   3.0622  417.409   3.2444 -1.059296 4.461294 
1 1 1    1    5   24 o   45.217   1.6500   20.111   1.4727   18.506   1.9064   22.485   2.3190   43.017   2.2159   47.416   2.4454 -4.398865 3.300019 
1 1 1    1    5   25 o  821.820   4.8993  6759.17   80.526  6749.48  113.584  6768.98  114.179  821.229   6.9155  822.412   6.9417 -1.183044 9.798563 
1 1 1    1    5   26 o  383.534   2.2251  1472.55   16.983  1484.98   22.956  1457.51   25.243  385.328   2.9788  381.740   3.3063 3.587585 4.450230 
1 1 1    1    5   27 o  268.333   1.5389  720.048   8.2574  717.966   11.570  722.208   11.788  267.938   2.1591  268.728   2.1933 -0.7900696 3.077754 
1 1 1    1    5   28 o  230.843   1.4556  533.602   6.6924  525.180   9.8840  540.732   9.0942  229.158   2.1566  232.528   1.9555 -3.370117 2.911169 
1 1 1    1    5   29 o  503.258   2.8841  2518.29   28.590  2449.10   37.096  2619.49   44.867  494.810   3.7486  511.706   4.3841 -16.89496 5.768181 
1 1 1    1    5   30 o  293.759   1.6890  863.012   9.9204  890.349   14.098  836.197   13.963  298.367   2.3625  289.150   2.4144 9.216675 3.377969 
1 1 1    1    5   31 o  127.424   1.4784  161.197   3.6672  167.480   5.9615  157.372   4.6514  129.405   2.3034  125.442   1.8540 3.962639 2.956855 
1 1 1    1    5   32 o  423.406   2.1048  1793.00   17.822  1806.15   25.383  1780.22   25.029  424.936   2.9867  421.876   2.9664 3.060120 4.209507 
1 1 1    1    5   33 o  258.687   1.3989  669.339   7.2366  664.390   10.303  674.158   10.167  257.743   1.9987  259.631   1.9579 -1.888306 2.797879 
1 1 1    1    5   34 o  379.854   1.9002  1442.86   14.432  1428.75   20.124  1457.81   20.708  377.943   2.6623  381.766   2.7121 -3.822357 3.800408 
1 1 1    1    5   35 o  218.318   1.2447  476.694   5.4340  477.268   7.6310  476.104   7.7399  218.451   1.7466  218.185   1.7737 0.2668457 2.489320 
1 1 1    1    5   36 o  213.603   1.2177  456.301   5.2012  454.929   7.2880  457.724   7.4251  213.276   1.7086  213.930   1.7354 -0.6535797 2.435351 
1 1 1    1    5   37 o  275.979   1.4818  761.823   8.1785  761.400   11.528  762.251   11.605  275.902   2.0892  276.056   2.1019 -0.1537170 2.963514 
1 1 1    1    5   38 o  228.330   1.2979  520.925   5.9137  529.299   8.6892  513.699   8.0715  230.036   1.8887  226.624   1.7808 3.412018 2.595825 
1 1 1    1    5   39 o   49.469   1.2174   24.580   1.1887   25.146   1.5697   23.819   1.8202   50.141   1.5653   48.797   1.8651 1.343369 2.434890 
1 1 1    1    5   40 o  240.356   1.4076  575.945   6.7339  597.536   10.103  558.683   9.0331  244.392   2.0669  236.320   1.9112 8.071396 2.815108 
1 1 1    1    5   41 o  233.878   1.5822  550.444   7.3157  525.054   11.081  570.061   9.7401  229.058   2.4189  238.699   2.0402 -9.640152 3.164409 
1 1 1    1    5   42 o  129.195   1.2506  161.581   2.7442  177.296   5.7754  156.998   3.1187  133.105   2.1695  125.284   1.2447 7.820862 2.501173 
1 1 1    1    5   43 o  149.388   0.9510  223.228   2.8412  221.847   3.9984  224.636   4.0379  148.922   1.3425  149.855   1.3473 -0.9332581 1.901937 
1 1 1    1    5   44 o  206.947   1.2877  428.618   5.3272  411.775   7.5055  445.716   7.5624  202.847   1.8500  211.047   1.7916 -8.199341 2.575393 
1 1 1    1    5   45 o   51.055   0.8488   26.021   0.8658   27.396   1.2597   24.789   1.1920   52.331   1.2036   49.779   1.1973 2.551403 1.697653 
1 1 1    1    5   46 o   66.847   0.7490   44.574   0.9907   45.552   1.5233   43.857   1.3043   67.480   1.1287   66.215   0.9849 1.264503 1.497987 
1 1 1    1    5   47 o   68.011   0.6741   46.277   0.9167   45.027   1.2959   47.528   1.2970   67.092   0.9658   68.930   0.9408 -1.838448 1.348279 
1 1 1    1    5   48 o   76.485   0.6574   58.322   1.0013   60.554   1.4978   56.520   1.3463   77.802   0.9626   75.167   0.8956 2.634529 1.314755 
1 1 1    1    5   49 o  100.730   0.6648  101.445   1.3388   99.173   1.8638  103.866   1.9243   99.566   0.9360  101.894   0.9443 -2.327881 1.329551 
1 1 1    1    5   50 f   16.431   1.7775   2.7964   0.5433   3.9653   0.7919   1.7568   0.7468   19.893   1.9903   12.969   2.9456 6.924099 3.554959 
1 1 1    1    5   51 o   70.714   0.5712   49.873   0.8045   51.612   1.2018   48.460   1.0830   71.826   0.8366   69.601   0.7780 2.225624 1.142452 
1 1 1    1    5   52 f   44.209   0.6545   19.396   0.5762   17.358   0.7772   21.883   0.8586   41.651   0.9330   46.766   0.9180 -5.115017 1.308915 
1 1 1    1    5   53 o   12.110   1.9154   1.5261   0.4525   1.7165   0.6609   1.3581   0.6209   12.828   2.6649   11.392   2.7520 1.435388 3.830858 
1 1 1    1    5   54 o   95.434   0.5903   90.692   1.1220   86.597   1.5066   95.791   1.6812   93.029   0.8098   97.839   0.8591 -4.809875 1.180605 
1 1 1    1    5   55 o   79.212   0.5145   62.780   0.8142   62.826   1.1797   62.737   1.1253   79.239   0.7444   79.185   0.7105 0.5393982E-01 1.029049 
1 1 1    1    5   56 o   79.537   0.5065   63.292   0.8041   63.452   1.1747   63.151   1.1032   79.630   0.7376   79.444   0.6943 0.1860275 1.012951 
1 1 1    1    5   57 o   51.769   0.4849   26.959   0.4989   25.325   0.7346   28.357   0.6796   50.303   0.7301   53.235   0.6383 -2.931526 0.9698172 
1 1 1    1    5   58 o   41.448   0.5069   17.205   0.4145   17.133   0.6404   17.257   0.5438   41.370   0.7739   41.526   0.6547 -0.1558418 1.013733 
1 1 1    1    5   59 o   31.248   0.6250   9.9218   0.3684   9.3518   0.6276   10.221   0.4550   30.544   1.0274   31.952   0.7120 -1.408327 1.250035 
1 1 1    1    5   60 o   17.982   0.8517   3.1140   0.2991   3.8945   0.4926   2.6583   0.3763   19.691   1.2508   16.273   1.1563 3.417292 1.703404 
1 1 1    1    5   61 o   17.850   0.9026   3.4831   0.2906   2.4606   0.4889   4.0417   0.3614   15.623   1.5648   20.077   0.9000 -4.453837 1.805137 
1 1 1    1    5   62 o   35.052   0.4427   12.338   0.3012   12.180   0.4873   12.437   0.3832   34.861   0.6989   35.242   0.5436 -0.3810959 0.8854771 
1 1 1    1    5   63 o   55.289   0.3589   30.575   0.3933   30.887   0.5990   30.339   0.5215   55.532   0.5393   55.047   0.4737 0.4848862 0.7177705 
1 1 1    1    5   64 o   12.642   0.9557   1.6334   0.2279   1.5744   0.3901   1.6640   0.2809   12.439   1.5678   12.845   1.0932 -0.4058256 1.911334 
1 1 1    1    5   65 o   34.832   0.3236   12.221   0.2194   11.859   0.3506   12.455   0.2813   34.398   0.5096   35.267   0.3989 -0.8687096 0.6471350 
1 1 1    1    5   66 o   7.4651   1.1915   0.6026   0.1685   0.5628   0.2811   0.6249   0.2105   7.2266   1.9140   7.7036   1.4195 -0.4769816 2.382930 
1 1 1    1    5   67 o   24.276   0.3386   5.9595   0.1568   5.7518   0.2626   6.0745   0.1955   23.933   0.5487   24.620   0.3969 -0.6868382 0.6772262 
1 1 1    1    5   68 o   14.380   0.4950   2.0796   0.1345   2.1027   0.2323   2.0679   0.1650   14.420   0.8055   14.339   0.5754 0.8081055E-01 0.9899004 
1 1 1    1    5   69 o   8.6968   0.9168   0.8786   0.1289   0.6316   0.2456   0.9725   0.1514   7.5939   1.6629   9.7996   0.7724 -2.205673 1.833545 
1 1 1    1    5   70 o   17.588   0.3664   3.1217   0.1097   3.1100   0.2245   3.1254   0.1258   17.531   0.6403   17.646   0.3564 -0.1154728 0.7327675 
1 1 1    1    5   71 o   7.2814   0.8119   0.4825   0.1061   0.7785   0.2103   0.3816   0.1228   8.5902   1.2243   5.9725   1.0666 2.617671 1.623746 
1 1 1    1    5   72 o   5.3411   0.9901   0.3126   0.1002   0.3451   0.1856   0.2992   0.1190   5.4710   1.5973   5.2113   1.1705 0.2596960 1.980252 
1 1 1    1    5   73 o   8.8075   0.5573   0.8734   0.0840   0.6567   0.1561   0.9616   0.0996   7.8825   0.9902   9.7326   0.5117 -1.850107 1.114635 
1 1 1    1    5   74 o   5.6522   0.7762   0.3617   0.0786   0.3260   0.1419   0.3775   0.0945   5.2888   1.3391   6.0156   0.7852 -0.7267733 1.552331 
1 1 1    1    5   75 f   8.1778   0.4144   0.6934   0.0674   0.6195   0.0961   0.7649   0.0945   7.7311   0.6218   8.6245   0.5480 -0.8934731 0.8288112 
1 1 1    1    5   76 o   12.150   0.3233   1.6470   0.0551   1.3275   0.1361   1.7096   0.0603   11.268   0.6039   13.032   0.2312 -1.763422 0.6465963 
1 1 1    1    5   77 o   3.2686   0.8422   0.1203   0.0720   0.0542   0.1354   0.1464   0.0851   3.0088   1.2811   3.5284   1.0935 -0.5195086 1.684373 
1 1 1    1    5   78 f   2.3772   0.7438  -0.0355   0.0637   0.0769   0.1211  -0.0785   0.0749   3.0539   1.2484   1.7006   0.8091 1.353343 1.487643 
1 1 1    1    5   79 o   2.9261   0.7364   0.0892   0.0551   0.1160   0.0792   0.0642   0.0766   3.1954   1.0611   2.6568   1.0213 0.5386178 1.472738 
1 1 1    1    5   80 o   2.2719   0.6900   0.0071   0.0555   0.0403   0.0886  -0.0143   0.0712   2.5605   1.0600   1.9834   0.8836 0.5771619 1.380005 
1 1 1    1    5   81 o   4.8811   0.4890   0.2614   0.0437   0.2337   0.0729   0.2768   0.0545   4.5894   0.8237   5.1728   0.5271 -0.5833316 0.9779227 
1 1 1    1    5   82 f   5.0662   0.3965   0.2626   0.0364   0.2767   0.0682   0.2570   0.0431   5.1200   0.6664   5.0124   0.4298 0.1075220 0.7929959 
1 1 1    1    5   83 o   2.2946   0.6975   0.0124   0.0571   0.0234   0.0879   0.0044   0.0750   2.4326   1.0339   2.1566   0.9364 0.2759943 1.394935 
1 1 1    1    6    0 o  345.284   1.8398  1192.45   17.965  1192.45   17.965  1192.45   17.965  345.284   2.6019  345.284   2.6019 0.000000 0.000000 
1 1 1    1    6    1 o  1089.15   5.2888 11864.28  115.175 12006.72  165.171 11729.48  160.685  1095.51   7.5386  1082.79   7.4199 12.71411 10.57759 
1 1 1    1    6    2 o   80.091   1.4981   64.251   2.3561   63.599   3.6922   64.699   3.0602   79.747   2.3149   80.434   1.9023 -0.6872406 2.996289 
1 1 1    1    6    3 o  605.094   2.9721  3661.88   35.968  3668.03   50.952  3655.76   50.781  605.601   4.2067  604.588   4.1996 1.013794 5.944180 
1 1 1    1    6    4 o  1034.92   5.0260 10714.73  104.030 10698.86  146.829 10730.73  147.413  1034.15   7.0990  1035.69   7.1167 -1.538086 10.05198 
1 1 1    1    6    5 o  369.396   2.0067  1364.77   14.823  1394.54   20.964  1335.01   20.961  373.425   2.8070  365.366   2.8685 8.058197 4.013414 
1 1 1    1    6    6 f  886.197   4.3124  7853.63   76.415  7941.74  109.494  7769.97  106.693  891.039   6.1442  881.354   6.0528 9.685120 8.624824 
1 1 1    1    6    7 o  1150.56   5.5835 13241.73  128.462 13124.53  179.763 13364.04  183.645  1145.36   7.8474  1155.76   7.9448 -10.39734 11.16702 
1 1 1    1    6    8 o  1683.88   8.1551 28383.03  274.644 28386.65  388.569 28379.43  388.242  1683.99   11.537  1683.78   11.529 0.2128906 16.31018 
1 1 1    1    6    9 o  370.323   2.0073  1369.73   14.827  1348.87   20.166  1394.27   21.873  367.259   2.7455  373.387   2.9291 -6.127563 4.014623 
1 1 1    1    6   10 f  857.708   4.1766  7358.84   71.647  7354.88  101.247  7362.81  101.401  857.477   5.9038  857.939   5.9095 -0.4616699 8.353265 
1 1 1    1    6   11 o  407.434   2.0488  1660.16   16.695  1660.25   23.625  1660.08   23.596  407.444   2.8992  407.424   2.8957 0.2093506E-01 4.097613 
1 1 1    1    6   12 o  292.014   1.6905  853.397   9.8277  846.229   14.585  859.358   13.301  290.889   2.5069  293.139   2.2687 -2.249847 3.381059 
1 1 1    1    6   13 o  370.904   1.8820  1375.00   13.953  1399.84   20.134  1352.05   19.355  374.124   2.6908  367.683   2.6320 6.441162 3.764038 
1 1 1    1    6   14 o  165.965   1.0969  275.275   3.6378  271.345   5.0255  279.602   5.2728  164.722   1.5254  167.209   1.5767 -2.487076 2.193856 
1 1 1    1    6   15 o  380.621   1.9253  1448.72   14.653  1463.08   20.956  1434.98   20.497  382.466   2.7396  378.776   2.7057 3.690369 3.850503 
1 1 1    1    6   16 o  300.644   1.5674  903.599   9.4211  890.240   13.111  917.860   13.547  298.348   2.1973  302.940   2.2359 -4.592072 3.134818 
1 1 1    1    6   17 o  229.860   1.3310  528.319   6.1001  527.242   8.3050  529.581   8.9891  229.606   1.8085  230.113   1.9532 -0.5068054 2.661908 
1 1 1    1    6   18 o  417.403   2.3588  1741.69   19.640  1758.10   28.902  1727.60   26.771  419.224   3.4471  415.581   3.2209 3.643066 4.717684 
1 1 1    1    6   19 o  167.755   1.1945  281.597   4.0020  284.595   5.5304  278.301   5.7985  168.693   1.6392  166.816   1.7380 1.876755 2.389058 
1 1 1    1    6   20 o  407.360   2.2324  1659.77   18.187  1669.32   25.856  1650.42   25.586  408.519   3.1647  406.200   3.1494 2.319000 4.464705 
1 1 1    1    6   21 o  379.245   2.3408  1438.67   17.754  1442.40   25.029  1434.89   25.187  379.740   3.2955  378.749   3.3251 0.9903259 4.681505 
1 1 1    1    6   22 o  290.892   2.0763  847.451   12.041  861.377   16.460  831.419   17.661  293.468   2.8044  288.315   3.0627 5.153076 4.152680 
1 1 1    1    6   23 o  467.716   2.6113  2186.79   24.363  2169.88   33.217  2206.47   35.842  465.765   3.5659  469.668   3.8157 -3.902618 5.222582 
1 1 1    1    6   24 o  386.108   2.1403  1491.70   16.453  1498.20   22.259  1483.87   24.427  387.040   2.8755  385.177   3.1709 1.862274 4.280568 
1 1 1    1    6   25 o  705.681   4.2589  4973.21   59.431  4920.24   78.187  5045.70   91.461  701.268   5.5747  710.094   6.4400 -8.825378 8.517730 
1 1 1    1    6   26 o  368.822   2.2903  1358.26   16.701  1345.77   21.967  1375.37   25.708  366.820   2.9943  370.823   3.4664 -4.002869 4.580562 
1 1 1    1    6   27 o  190.337   1.6792  363.385   6.3666  376.593   8.7211  348.316   9.3157  194.051   2.2471  186.622   2.4959 7.429550 3.358402 
1 1 1    1    6   28 o  101.925   1.4520  103.561   2.8474  102.684   3.5613  105.117   4.7406  101.330   1.7573  102.521   2.3120 -1.191177 2.904046 
1 1 1    1    6   29 o  165.899   1.1330  275.775   3.7053  278.469   4.8597  272.033   5.7266  166.870   1.4561  164.928   1.7361 1.941376 2.265915 
1 1 1    1    6   30 o  590.300   2.9608  3485.59   34.910  3476.19   48.123  3496.03   50.719  589.467   4.0819  591.133   4.2900 -1.666260 5.921635 
1 1 1    1    6   31 o  214.906   1.4717  461.711   6.2839  463.520   9.4546  460.279   8.4104  215.281   2.1959  214.530   1.9602 0.7512360 2.943496 
1 1 1    1    6   32 o  564.608   2.8955  3185.90   32.664  3118.02   45.008  3261.42   47.477  558.265   4.0311  570.950   4.1577 -12.68542 5.791055 
1 1 1    1    6   33 o  152.792   1.0541  233.357   3.2119  232.006   4.3749  234.937   4.7307  152.313   1.4361  153.271   1.5432 -0.9581909 2.108106 
1 1 1    1    6   34 o  302.443   1.9473  916.197   11.448  909.698   18.483  920.242   14.582  301.561   3.0645  303.323   2.4036 -1.762085 3.894686 
1 1 1    1    6   35 o  299.030   1.5951  893.425   9.5299  874.388   13.131  914.609   13.852  295.669   2.2206  302.391   2.2904 -6.721802 3.190181 
1 1 1    1    6   36 o   37.048   2.2399   13.670   1.6552   12.382   2.2628   15.152   2.4273   35.179   3.2161   38.916   3.1186 -3.736691 4.479877 
1 1 1    1    6   37 o  174.813   1.2932  306.130   4.4988  300.720   6.6749  310.632   6.0898  173.394   1.9248  176.232   1.7278 -2.838150 2.586498 
1 1 1    1    6   38 o  296.039   1.6439  876.340   9.7276  864.968   13.494  888.644   14.036  294.042   2.2945  298.035   2.3548 -3.993683 3.287831 
1 1 1    1    6   39 o  196.696   1.1730  387.023   4.6133  388.113   6.4521  385.882   6.5987  196.980   1.6377  196.412   1.6798 0.5681763 2.346051 
1 1 1    1    6   40 o   85.670   0.8899   73.473   1.5221   78.762   2.1582   68.239   2.1471   88.741   1.2160   82.599   1.2997 6.141716 1.779855 
1 1 1    1    6   41 o   56.791   0.9104   32.191   1.0291   31.599   1.3834   32.926   1.5399   56.207   1.2306   57.374   1.3419 -1.167442 1.820764 
1 1 1    1    6   42 o  191.760   1.1619  368.806   4.4324  358.115   6.5629  377.772   6.0103  189.194   1.7344  194.326   1.5464 -5.132507 2.323732 
1 1 1    1    6   43 o  327.701   1.7139  1071.81   11.135  1051.28   14.740  1099.11   16.995  324.078   2.2741  331.324   2.5647 -7.246521 3.427780 
1 1 1    1    6   44 o   76.313   0.8183   57.957   1.2441   61.580   1.8602   55.024   1.6736   78.460   1.1854   74.167   1.1282 4.292824 1.636509 
1 1 1    1    6   45 o   73.340   0.7471   53.353   1.0801   56.388   1.6957   51.281   1.4011   75.079   1.1293   71.601   0.9784 3.477921 1.494169 
1 1 1    1    6   46 o   76.272   0.6692   58.157   1.0205   56.683   1.4227   59.719   1.4647   75.277   0.9450   77.268   0.9478 -1.990059 1.338403 
1 1 1    1    6   47 o  193.432   1.0418  374.192   4.0277  367.590   5.5788  381.379   5.8209  191.654   1.4554  195.211   1.4909 -3.557755 2.083538 
1 1 1    1    6   48 o  130.730   0.7871  170.952   2.0573  165.144   2.8868  176.945   2.9325  128.474   1.1235  132.987   1.1026 -4.512634 1.574132 
1 1 1    1    6   49 o   26.561   1.0498   7.1011   0.5537   6.1743   0.7871   8.0096   0.7792   24.834   1.5847   28.289   1.3773 -3.455048 2.099539 
1 1 1    1    6   50 o   46.139   0.6365   21.280   0.5870   21.890   0.8460   20.713   0.8152   46.776   0.9043   45.501   0.8958 1.274933 1.272934 
1 1 1    1    6   51 o  100.314   0.6043  100.675   1.2123  100.332   1.7123  101.019   1.7168  100.143   0.8549  100.486   0.8542 -0.3426743 1.208541 
1 1 1    1    6   52 o  117.198   0.6733  136.802   1.5686  131.963   2.0907  143.035   2.3726  114.841   0.9103  119.555   0.9923 -4.713875 1.346540 
1 1 1    1    6   53 o   49.259   0.6765   24.530   0.6483   23.166   1.0298   25.426   0.8345   48.108   1.0703   50.410   0.8277 -2.301693 1.353016 
1 1 1    1    6   54 o   34.794   0.6667   12.146   0.4627   12.711   0.6423   11.536   0.6672   35.639   0.9011   33.949   0.9827 1.689777 1.333316 
1 1 1    1    6   55 o   62.356   0.5245   39.157   0.6433   37.449   0.9930   40.393   0.8445   61.172   0.8116   63.539   0.6645 -2.366928 1.048983 
1 1 1    1    6   56 o   77.875   0.4891   60.477   0.7592   63.131   1.1290   58.286   1.0258   79.428   0.7107   76.322   0.6720 3.106026 0.9780999 
1 1 1    1    6   57 o   53.793   0.4471   28.920   0.4800   29.473   0.7052   28.444   0.6552   54.270   0.6498   53.316   0.6144 0.9540329 0.8942646 
1 1 1    1    6   58 o   56.687   0.5284   31.930   0.5750   33.004   0.9664   31.342   0.7153   57.411   0.8417   55.963   0.6391 1.448174 1.056822 
1 1 1    1    6   59 o   12.970   1.2275   1.6973   0.3105   1.6818   0.4961   1.7073   0.3982   12.910   1.9214   13.029   1.5281 -0.1187925 2.454969 
1 1 1    1    6   60 f   62.051   0.4085   38.482   0.5043   39.104   0.7551   37.982   0.6776   62.500   0.6041   61.602   0.5500 0.8981285 0.8169779 
1 1 1    1    6   61 o   9.9041   1.6620   1.0411   0.3243   1.0781   0.4481   1.0004   0.4700   10.096   2.2739   9.7123   2.4245 0.3834658 3.323951 
1 1 1    1    6   62 o   15.805   0.7858   2.4299   0.2397   2.8240   0.4066   2.2199   0.2967   16.746   1.2139   14.864   0.9981 1.881928 1.571545 
1 1 1    1    6   63 o   36.545   0.3472   13.355   0.2491   13.474   0.3925   13.275   0.3223   36.676   0.5351   36.414   0.4425 0.2622566 0.6943434 
1 1 1    1    6   64 f   5.5335   1.3964   0.2757   0.1913   0.2260   0.3227   0.3026   0.2375   5.5149   2.1031   5.5520   1.8375 -0.3710651E-01 2.792727 
1 1 1    1    6   65 o   40.081   0.2921   16.084   0.2275   16.116   0.3684   16.065   0.2892   40.106   0.4592   40.057   0.3610 0.4896927E-01 0.5841115 
1 1 1    1    6   66 o   21.670   0.4741   4.7052   0.1896   4.7611   0.3428   4.6806   0.2275   21.740   0.7885   21.599   0.5268 0.1407795 0.9482463 
1 1 1    1    6   67 o   9.4092   0.9945   0.9407   0.1586   0.8862   0.3058   0.9608   0.1854   9.0803   1.7462   9.7382   0.9522 -0.6579113 1.988907 
1 1 1    1    6   68 o   6.1195   1.3287   0.3963   0.1626   0.3722   0.3361   0.4037   0.1857   6.1303   2.1773   6.1086   1.5236 0.2175713E-01 2.657380 
1 1 1    1    6   69 o   7.0051   1.1678   0.5666   0.1485   0.4298   0.2969   0.6123   0.1716   6.2925   2.0542   7.7178   1.1114 -1.425246 2.335640 
1 1 1    1    6   70 o   5.3424   1.2105   0.3144   0.1416   0.2540   0.2616   0.3395   0.1684   5.1434   1.9097   5.5413   1.4881 -0.3978581 2.420994 
1 1 1    1    6   71 o   3.5723   1.0646   0.0495   0.1258  -0.0540   0.2326   0.0922   0.1496   3.5552   1.5901   3.5894   1.4160 -0.3414941E-01 2.129163 
1 1 1    1    6   72 o   17.472   0.3831   3.1151   0.1330   2.7535   0.1903   3.4602   0.1859   16.458   0.5781   18.486   0.5029 -2.028166 0.7662345 
1 1 1    1    6   73 o   8.3574   0.6345   0.7436   0.0944   0.7056   0.1770   0.7587   0.1116   8.1132   1.0907   8.6015   0.6487 -0.4883280 1.269029 
1 1 1    1    6   74 o   3.3904   0.9547   0.0842   0.0955   0.1355   0.1537   0.0521   0.1218   3.7605   1.4465   3.0204   1.2463 0.7400913 1.909368 
1 1 1    1    6   75 o   3.1577   0.8565   0.0704   0.0754   0.1696   0.1279   0.0176   0.0934   3.8321   1.3450   2.4834   1.0608 1.348658 1.712956 
1 1 1    1    6   76 o   4.5130   0.9045   0.2558   0.0835   0.2419   0.1444   0.2627   0.1023   4.3237   1.4325   4.7023   1.1049 -0.3786287 1.809089 
1 1 1    1    6   77 o   2.3139   0.7526  -0.0455   0.0762  -0.0216   0.1277  -0.0586   0.0949   2.5700   1.1625   2.0578   0.9563 0.5122504 1.505231 
1 1 1    1    6   78 o   3.9399   0.7863   0.1699   0.0633   0.2549   0.1074   0.1246   0.0784   4.5900   1.1669   3.2898   1.0543 1.300175 1.572647 
1 1 1    1    6   79 o   2.1297   0.6791  -0.0212   0.0602  -0.0461   0.0992  -0.0068   0.0757   2.1666   0.9954   2.0928   0.9240 0.7375979E-01 1.358127 
1 1 1    1    6   80 o   6.8885   0.3406   0.5162   0.0431   0.4064   0.0725   0.5763   0.0537   6.2452   0.5806   7.5318   0.3562 -1.286644 0.6811722 
1 1 1    1    6   81 o   3.2966   0.6466   0.1246   0.0426   0.1163   0.0754   0.1285   0.0516   3.1944   1.0346   3.3988   0.7757 -0.2044337 1.293120 
1 1 1    1    6   82 o   3.2553   0.6303   0.1194   0.0400   0.1190   0.0731   0.1196   0.0479   3.2227   1.0170   3.2880   0.7449 -0.6529570E-01 1.260619 
1 1 1    1    7    0 o  577.048   2.8526  3330.54   46.553  3330.54   46.553  3330.54   46.553  577.048   4.0342  577.048   4.0342 0.000000 0.000000 
1 1 1    1    7    1 o  1463.63   7.0950 21437.39  207.683 21529.39  295.169 21347.18  292.268  1466.74   10.062  1460.52   10.006 6.213867 14.19007 
1 1 1    1    7    2 o  790.907   3.8633  6254.42   61.088  6340.17   87.770  6173.85   85.077  796.162   5.5121  785.653   5.4144 10.50958 7.726501 
1 1 1    1    7    3 o  847.445   4.1311  7182.97   70.014  7142.33   98.367  7224.69   99.675  845.017   5.8204  849.873   5.8641 -4.856567 8.262300 
1 1 1    1    7    4 o  869.837   4.2388  7566.86   73.730  7499.40  103.171  7637.28  105.405  865.877   5.9576  873.797   6.0314 -7.920593 8.477669 
1 1 1    1    7    5 o  1455.08   7.0533 21187.85  205.257 21266.52  291.520 21110.50  289.050  1457.76   9.9989  1452.41   9.9507 5.352051 14.10658 
1 1 1    1    7    6 o  306.001   1.6414  936.449   10.044  954.372   14.223  918.614   14.187  308.923   2.3020  303.080   2.3405 5.842743 3.282851 
1 1 1    1    7    7 o  471.908   2.3558  2226.92   22.232  2210.22   31.184  2244.19   31.704  470.109   3.3167  473.707   3.3463 -3.598541 4.711545 
1 1 1    1    7    8 o  502.867   2.4990  2526.51   25.111  2472.51   34.659  2586.18   36.433  497.218   3.4853  508.517   3.5822 -11.29935 4.997980 
1 1 1    1    7    9 f  345.913   2.0592  1196.65   14.246  1199.14   20.187  1194.17   20.107  346.272   2.9149  345.554   2.9094 0.7173157 4.118444 
1 1 1    1    7   10 o  1219.82   5.9217 14891.13  144.467 14895.14  204.356 14887.12  204.257  1219.98   8.3754  1219.65   8.3736 0.3283691 11.84331 
1 1 1    1    7   11 o  494.388   2.4612  2444.53   24.335  2436.18   34.278  2453.03   34.553  493.536   3.4727  495.240   3.4885 -1.703552 4.922306 
1 1 1    1    7   12 o  315.123   1.6472  991.752   10.369  1019.67   15.112  966.912   14.254  319.307   2.3663  310.938   2.2921 8.369446 3.294394 
1 1 1    1    7   13 o  472.916   2.3580  2237.01   22.302  2231.36   31.458  2242.72   31.622  472.315   3.3302  473.516   3.3391 -1.200256 4.715927 
1 1 1    1    7   14 o   35.369   2.2857   12.501   1.6156   12.789   2.3414   12.239   2.2320   35.757   3.2740   34.980   3.1904 0.7773170 4.571427 
1 1 1    1    7   15 o  207.319   1.3595  430.064   5.6337  415.029   7.9878  444.944   7.9469  203.711   1.9606  210.926   1.8838 -7.214722 2.718916 
1 1 1    1    7   16 o  388.598   2.0600  1510.39   16.009  1517.46   22.779  1503.47   22.504  389.497   2.9241  387.698   2.9023 1.798737 4.119903 
1 1 1    1    7   17 o  242.521   1.5641  588.890   7.5346  582.655   11.307  593.869   10.105  241.363   2.3424  243.679   2.0734 -2.315918 3.128204 
1 1 1    1    7   18 o  335.355   2.0969  1124.78   14.063  1114.44   19.739  1135.43   20.040  333.790   2.9567  336.919   2.9740 -3.128937 4.193709 
1 1 1    1    7   19 o  340.026   1.9083  1156.19   12.975  1167.97   18.549  1144.89   18.156  341.722   2.7141  338.330   2.6832 3.392181 3.816506 
1 1 1    1    7   20 o  345.674   1.9295  1195.09   13.339  1199.29   18.944  1190.97   18.786  346.276   2.7354  345.073   2.7220 1.202637 3.858972 
1 1 1    1    7   21 o  405.587   2.4952  1645.32   20.240  1659.66   28.788  1631.30   28.461  407.335   3.5337  403.840   3.5238 3.495514 4.990404 
1 1 1    1    7   22 o  659.614   3.6341  4350.77   47.838  4387.04   70.143  4319.24   65.410  662.172   5.2964  657.056   4.9775 5.116089 7.268262 
1 1 1    1    7   23 o  344.891   2.1649  1191.07   14.846  1202.86   19.997  1176.59   22.158  346.798   2.8832  342.984   3.2302 3.814148 4.329787 
1 1 1    1    7   24 o  250.509   1.5445  626.548   7.6129  621.832   9.8961  633.386   11.916  249.358   1.9843  251.660   2.3674 -2.302536 3.089039 
1 1 1    1    7   25 o  236.958   1.3433  561.381   6.3512  559.468   8.6820  563.583   9.3153  236.524   1.8353  237.392   1.9620 -0.8674316 2.686609 
1 1 1    1    7   26 o  458.336   2.7053  2101.66   24.777  2091.15   35.749  2111.38   34.372  457.230   3.9093  459.442   3.7407 -2.211700 5.410687 
1 1 1    1    7   27 o  780.283   4.0756  6093.36   63.552  6120.83   88.259  6063.78   91.586  782.120   5.6423  778.446   5.8826 3.674072 8.151099 
1 1 1    1    7   28 o  116.481   1.1150  135.615   2.5319  135.372   3.2357  136.000   4.0662  116.347   1.3906  116.615   1.7434 -0.2681732 2.230072 
1 1 1    1    7   29 o  178.539   1.2210  318.489   4.3444  315.378   5.8871  322.208   6.4374  177.583   1.6576  179.494   1.7932 -1.911514 2.441955 
1 1 1    1    7   30 o  597.655   3.3475  3566.12   39.352  3531.05   51.090  3617.28   61.705  594.082   4.2999  601.229   5.1316 -7.147461 6.694910 
1 1 1    1    7   31 o  113.187   1.1130  128.508   2.4432  129.728   3.1049  126.525   3.9591  113.895   1.3630  112.478   1.7600 1.416740 2.226050 
1 1 1    1    7   32 o  458.880   2.4416  2106.24   22.373  2102.67   30.783  2110.23   32.573  458.473   3.3571  459.288   3.5461 -0.8145142 4.883101 
1 1 1    1    7   33 o  576.574   3.0340  3326.82   34.952  3336.05   48.409  3316.77   50.518  577.417   4.1919  575.730   4.3873 1.687195 6.067985 
1 1 1    1    7   34 o   94.537   1.1719   89.377   2.1506   89.358   2.7303   89.408   3.4908   94.525   1.4442   94.549   1.8460 -0.2395630E-01 2.343845 
1 1 1    1    7   35 o  146.320   1.0994  213.607   3.1778  210.927   4.1667  217.333   4.9132  145.227   1.4346  147.413   1.6665 -2.186111 2.198886 
1 1 1    1    7   36 o  255.980   1.5175  652.069   7.7001  631.530   10.162  679.757   11.799  251.275   2.0222  260.685   2.2631 -9.410507 3.034927 
1 1 1    1    7   37 o  236.841   1.3465  560.654   6.3550  556.213   8.6114  565.964   9.4172  235.815   1.8259  237.868   1.9795 -2.053162 2.693010 
1 1 1    1    7   38 o  134.491   1.1606  180.905   3.1218  182.770   4.4411  179.083   4.3890  135.176   1.6427  133.806   1.6401 1.370224 2.321275 
1 1 1    1    7   39 o  195.560   1.1716  382.484   4.5771  381.314   6.3222  383.774   6.6353  195.247   1.6190  195.873   1.6938 -0.6262360 2.343100 
1 1 1    1    7   40 o   93.289   0.8515   87.214   1.5445   87.777   1.9692   86.315   2.4896   93.683   1.0510   92.896   1.3400 0.7873993 1.702992 
1 1 1    1    7   41 o  111.957   0.8440  125.325   1.8615  125.103   2.4300  125.639   2.8961  111.840   1.0864  112.075   1.2920 -0.2353363 1.688038 
1 1 1    1    7   42 o  273.233   1.4837  746.093   8.0770  735.817   10.920  758.507   12.002  271.167   2.0135  275.299   2.1798 -4.132904 2.967434 
1 1 1    1    7   43 o  200.445   1.2896  401.033   5.0123  397.918   6.3408  406.221   8.1835  199.427   1.5898  201.464   2.0310 -2.037018 2.579203 
1 1 1    1    7   44 o   78.853   0.7250   62.022   1.1151   61.424   1.4241   62.970   1.7930   78.365   0.9086   79.341   1.1299 -0.9751968 1.449928 
1 1 1    1    7   45 o   65.905   0.9279   43.464   1.2229   44.077   1.7229   42.841   1.7360   66.375   1.2978   65.436   1.3265 0.9385300 1.855766 
1 1 1    1    7   46 o   50.544   0.9039   25.522   0.9063   25.856   1.3759   25.267   1.2046   50.833   1.3533   50.254   1.1985 0.5789871 1.807754 
1 1 1    1    7   47 o   75.108   0.6391   56.484   0.9499   56.805   1.2573   56.057   1.4501   75.359   0.8342   74.858   0.9686 0.5012283 1.278269 
1 1 1    1    7   48 f  119.530   0.7133  142.772   1.7003  140.859   2.3111  145.030   2.5104  118.660   0.9738  120.400   1.0425 -1.740257 1.426607 
1 1 1    1    7   49 o  103.645   0.7023  107.079   1.4501  103.281   1.9523  111.751   2.1657  101.605   0.9608  105.685   1.0246 -4.080849 1.404595 
1 1 1    1    7   50 o   59.015   0.6613   34.826   0.7755   35.011   1.1668   34.679   1.0379   59.153   0.9862   58.876   0.8814 0.2774353 1.322688 
1 1 1    1    7   51 o  117.623   0.7440  138.254   1.7477  141.890   2.5542  135.054   2.3965  119.073   1.0725  116.173   1.0315 2.900482 1.488012 
1 1 1    1    7   52 o   62.106   0.6275   38.599   0.7780   35.682   1.0907   41.621   1.1102   59.716   0.9133   64.496   0.8607 -4.780125 1.254904 
1 1 1    1    7   53 o   25.167   0.9456   6.3685   0.4724   6.5698   0.6363   6.1213   0.7051   25.614   1.2421   24.719   1.4262 0.8951340 1.891261 
1 1 1    1    7   54 o   69.866   0.5714   48.760   0.7966   50.032   1.1734   47.674   1.0848   70.708   0.8298   69.024   0.7858 1.683327 1.142820 
1 1 1    1    7   55 o   49.068   0.6152   24.262   0.5945   23.094   0.9126   25.123   0.7837   48.030   0.9500   50.105   0.7820 -2.074223 1.230483 
1 1 1    1    7   56 o  102.031   0.6323  104.238   1.2901  103.322   1.8379  105.128   1.8114  101.588   0.9046  102.474   0.8838 -0.8867188 1.264687 
1 1 1    1    7   57 o   93.363   0.5854   87.210   1.0918   88.418   1.5874   86.126   1.5040   93.974   0.8446   92.752   0.8107 1.221344 1.170762 
1 1 1    1    7   58 o   6.3061   1.8385   0.1137   0.3802  -0.2127   0.6329   0.2979   0.4755   5.9883   2.6539   6.6240   2.5449 -0.6357870 3.676932 
1 1 1    1    7   59 o   43.273   0.4916   18.782   0.4226   18.463   0.6327   19.038   0.5679   42.938   0.7368   43.609   0.6512 -0.6708031 0.9832699 
1 1 1    1    7   60 o   20.953   0.7686   4.5393   0.3120   3.6993   0.4756   5.1738   0.4133   19.188   1.2392   22.717   0.9096 -3.528873 1.537243 
1 1 1    1    7   61 o   25.783   0.7984   6.6391   0.4026   6.8768   0.6452   6.4876   0.5153   26.146   1.2339   25.420   1.0135 0.7262745 1.596769 
1 1 1    1    7   62 o   16.877   0.9456   2.9697   0.2877   2.6460   0.5230   3.1101   0.3445   16.161   1.6182   17.593   0.9789 -1.432655 1.891297 
1 1 1    1    7   63 o   37.238   0.4218   13.976   0.3041   13.580   0.4932   14.218   0.3862   36.799   0.6701   37.676   0.5125 -0.8765678 0.8436190 
1 1 1    1    7   64 o   8.9837   1.3654   0.8445   0.2242   0.8988   0.4031   0.8202   0.2697   9.1267   2.2253   8.8407   1.5828 0.2860346 2.730778 
1 1 1    1    7   65 o   21.503   0.5265   4.6982   0.2088   4.5188   0.3730   4.7802   0.2520   21.178   0.8805   21.828   0.5773 -0.6502533 1.052901 
1 1 1    1    7   66 o   12.913   0.7530   1.7351   0.1778   1.5798   0.3172   1.8061   0.2146   12.441   1.2747   13.384   0.8018 -0.9434900 1.505934 
1 1 1    1    7   67 o   29.907   0.3515   8.6666   0.1668   9.4960   0.3852   8.4751   0.1850   30.723   0.6269   29.090   0.3180 1.633799 0.7029264 
1 1 1    1    7   68 o   5.5594   1.2656   0.3130   0.1492   0.3442   0.2797   0.3006   0.1763   5.8131   1.9937   5.3057   1.5596 0.5073996 2.531206 
1 1 1    1    7   69 o   7.8140   0.9984   0.7313   0.1261   0.5038   0.2507   0.8084   0.1459   6.7100   1.8215   8.9179   0.8181 -2.207912 1.996740 
1 1 1    1    7   70 o   7.2757   1.0202   0.6523   0.1313   0.3950   0.2373   0.7657   0.1576   5.9173   1.8249   8.6341   0.9126 -2.716873 2.040363 
1 1 1    1    7   71 o   12.477   0.4540   1.7845   0.0917   1.2282   0.1803   1.9788   0.1065   10.929   0.8248   14.025   0.3798 -3.096030 0.9080533 
1 1 1    1    7   72 o   6.4686   0.8268   0.4756   0.0910   0.4103   0.1739   0.5002   0.1068   5.9704   1.4653   6.9667   0.7664 -0.9963479 1.653616 
1 1 1    1    7   73 o   3.2324   0.9119   0.0779   0.0851   0.0498   0.1539   0.0902   0.1021   3.2910   1.3817   3.1737   1.1904 0.1173141 1.823726 
1 1 1    1    7   74 o   3.6801   0.9727   0.1378   0.0982   0.0707   0.1631   0.1760   0.1230   3.4119   1.4270   3.9483   1.3222 -0.5364301 1.945342 
1 1 1    1    7   75 o   6.9082   0.6950   0.5734   0.0831   0.4037   0.1386   0.6686   0.1038   5.8198   1.2290   7.9967   0.6491 -2.176918 1.389923 
1 1 1    1    7   76 o   3.9830   0.8965   0.1949   0.0785   0.1886   0.1358   0.1982   0.0963   3.9070   1.3843   4.0589   1.1396 -0.1518433 1.793026 
1 1 1    1    7   77 o   5.0534   0.7228   0.2869   0.0683   0.3315   0.1148   0.2625   0.0849   5.2871   1.1198   4.8197   0.9144 0.4674587 1.445698 
1 1 1    1    7   78 o   5.6598   0.5652   0.3689   0.0574   0.2783   0.0928   0.4250   0.0730   4.9292   0.9756   6.3904   0.5710 -1.461159 1.130425 
1 1 1    1    7   79 o   4.1209   0.6469   0.2129   0.0527   0.1154   0.0882   0.2669   0.0656   3.2077   1.1176   5.0342   0.6520 -1.826477 1.293883 
1 1 1    1    7   80 o   2.9298   0.6783   0.0981   0.0493   0.0289   0.0867   0.1313   0.0600   2.4593   1.0350   3.4003   0.8771 -0.9410210 1.356659 
1 1 1    1    7   81 o   3.5927   0.6165   0.1349   0.0416   0.1853   0.0747   0.1123   0.0502   4.0164   0.9446   3.1690   0.7925 0.8473773 1.233020 
1 1 1    1    7   82 o   2.2814   0.6553   0.0301   0.0435   0.0529   0.0790   0.0201   0.0521   2.5765   1.0251   1.9863   0.8165 0.5902519 1.310559 
1 1 1    1    8    0 o  942.693   4.5940  8889.42  122.478  8889.42  122.478  8889.42  122.478  942.693   6.4969  942.693   6.4969 0.000000 0.000000 
1 1 1    1    8    1 o  896.379   4.3696  8034.38   78.309  8144.40  112.522  7931.03  109.050  902.326   6.2351  890.433   6.1235 11.89313 8.739188 
1 1 1    1    8    2 o  894.240   4.4636  7997.10   79.720  7960.32  109.774  8038.15  115.962  892.072   6.1528  896.409   6.4682 -4.336426 8.927123 
1 1 1    1    8    3 o  546.725   2.7143  2989.41   29.680  2995.42   42.071  2983.46   41.876  547.271   3.8437  546.178   3.8336 1.093384 5.428685 
1 1 1    1    8    4 o  552.770   2.7425  3054.74   30.309  3014.17   42.194  3097.98   43.565  548.981   3.8429  556.559   3.9138 -7.578491 5.485034 
1 1 1    1    8    5 o  809.223   3.9559  6550.03   64.022  6575.84   90.930  6524.65   90.156  810.804   5.6074  807.643   5.5814 3.160645 7.911724 
1 1 1    1    8    6 o  1009.85   4.9153 10202.38   99.273 10175.59  140.014 10229.46  140.776  1008.51   6.9416  1011.18   6.9610 -2.664734 9.830629 
1 1 1    1    8    7 o  552.598   2.7412  3052.52   30.282  3005.25   42.060  3103.39   43.633  548.161   3.8365  557.036   3.9165 -8.875854 5.482475 
1 1 1    1    8    8 o  344.272   1.7861  1185.28   12.297  1189.99   17.490  1180.67   17.294  344.949   2.5352  343.596   2.5166 1.352753 3.572195 
1 1 1    1    8    9 o  110.451   1.4367  122.582   3.0814  124.494   3.9305  119.534   4.9637  111.574   1.7614  109.328   2.2701 2.246483 2.873303 
1 1 1    1    8   10 o  839.683   4.1020  7053.82   68.881  7108.36   98.280  7001.17   96.566  842.870   5.8301  836.495   5.7721 6.374512 8.204078 
1 1 1    1    8   11 o  502.320   2.5047  2523.24   25.158  2494.74   35.129  2553.24   36.045  499.410   3.5171  505.229   3.5672 -5.819214 5.009449 
1 1 1    1    8   12 o  569.131   3.0835  3240.61   35.099  3243.93   49.699  3237.31   49.575  569.421   4.3640  568.840   4.3575 0.5809937 6.167063 
1 1 1    1    8   13 o  392.225   2.1804  1538.50   17.101  1523.12   23.919  1554.59   24.460  390.220   3.0648  394.229   3.1023 -4.009033 4.360818 
1 1 1    1    8   14 o  529.772   2.8764  2807.11   30.469  2773.37   42.508  2842.75   43.695  526.502   4.0368  533.043   4.0986 -6.540771 5.752788 
1 1 1    1    8   15 o  142.054   1.4108  201.252   3.9727  205.967   6.0647  197.708   5.2579  143.506   2.1130  140.601   1.8698 2.904831 2.821534 
1 1 1    1    8   16 o  430.011   2.6094  1851.89   22.129  1837.31   34.204  1862.39   29.020  428.539   3.9907  431.483   3.3629 -2.943481 5.218706 
1 1 1    1    8   17 o  168.439   1.3043  284.678   4.3613  275.520   6.5207  292.091   5.8666  165.979   1.9643  170.900   1.7164 -4.920685 2.608556 
1 1 1    1    8   18 o  631.586   3.3976  3991.44   42.917  3997.26   60.799  3985.67   60.589  632.044   4.8097  631.128   4.8001 0.9160156 6.795127 
1 1 1    1    8   19 o  325.733   1.9952  1061.31   12.985  1063.05   17.977  1059.41   18.778  326.015   2.7571  325.452   2.8848 0.5621643 3.990469 
1 1 1    1    8   20 o   66.094   1.6164   44.025   2.0785   45.213   2.6679   42.190   3.3154   67.238   1.9839   64.949   2.5523 2.288742 3.232716 
1 1 1    1    8   21 o  705.908   4.1120  4986.06   57.957  4989.36   84.453  4983.12   79.683  706.116   5.9801  705.700   5.6457 0.4163208 8.224067 
1 1 1    1    8   22 o  191.318   1.2049  365.762   4.6084  355.766   6.4079  376.471   6.6325  188.613   1.6987  194.024   1.7092 -5.410873 2.409749 
1 1 1    1    8   23 o  386.094   2.0368  1490.86   15.728  1486.01   22.186  1495.76   22.299  385.462   2.8779  386.725   2.8831 -1.262238 4.073630 
1 1 1    1    8   24 o  491.344   2.6101  2413.53   25.602  2395.77   35.088  2433.75   37.438  489.415   3.5847  493.273   3.7949 -3.857849 5.220264 
1 1 1    1    8   25 o  528.982   2.9389  2799.41   31.065  2807.94   43.066  2790.16   44.854  529.825   4.0642  528.139   4.2464 1.686646 5.877873 
1 1 1    1    8   26 o  536.705   2.9750  2882.31   31.922  2841.88   45.548  2921.34   44.753  533.002   4.2727  540.408   4.1407 -7.406128 5.949924 
1 1 1    1    8   27 o  497.860   2.7152  2480.06   26.926  2472.15   39.885  2486.69   36.499  497.123   4.0116  498.597   3.6602 -1.474030 5.430464 
1 1 1    1    8   28 o  331.450   1.8747  1098.78   12.426  1099.13   17.438  1098.42   17.710  331.504   2.6302  331.396   2.6721 0.1074219 3.749414 
1 1 1    1    8   29 o  422.922   2.4491  1789.19   20.715  1789.34   29.188  1789.04   29.404  422.940   3.4506  422.904   3.4765 0.3540039E-01 4.898223 
1 1 1    1    8   30 o  145.782   1.3304  214.403   3.7473  220.059   4.7575  205.160   6.0822  148.339   1.6036  143.225   2.1233 5.113388 2.660796 
1 1 1    1    8   31 o   94.983   1.1380   90.920   2.1210   94.107   2.7725   86.424   3.2934   97.006   1.4290   92.960   1.7714 4.045769 2.275973 
1 1 1    1    8   32 o  277.139   1.8665  767.545   10.309  760.332   13.971  776.169   15.275  275.713   2.5335  278.565   2.7417 -2.851807 3.733050 
1 1 1    1    8   33 o  280.650   1.8453  789.010   10.315  774.228   15.218  801.574   14.029  278.211   2.7350  283.089   2.4779 -4.877594 3.690521 
1 1 1    1    8   34 o  215.538   1.5322  464.692   6.6005  463.899   9.5096  465.429   9.1687  215.360   2.2078  215.717   2.1252 -0.3565063 3.064447 
1 1 1    1    8   35 o  217.102   2.3613  481.177   8.0509  456.192   18.199  487.257   8.9771  213.488   4.2622  220.716   2.0336 -7.227478 4.722549 
1 1 1    1    8   36 o  147.668   1.4768  217.900   4.3586  212.603   6.0297  223.698   6.3078  145.790   2.0679  149.545   2.1090 -3.754974 2.953663 
1 1 1    1    8   37 o   81.462   1.1249   66.542   1.8086   67.450   2.3818   65.306   2.7795   82.121   1.4502   80.803   1.7199 1.317940 2.249737 
1 1 1    1    8   38 o  273.521   1.6379  748.549   8.9593  750.629   12.607  746.427   12.735  273.905   2.3013  273.136   2.3312 0.7696228 3.275771 
1 1 1    1    8   39 o  169.760   1.1525  288.288   3.9093  288.711   5.4151  287.827   5.6496  169.891   1.5937  169.629   1.6653 0.2622528 2.304987 
1 1 1    1    8   40 o  357.500   2.0609  1279.00   14.729  1263.59   20.478  1295.52   21.200  355.275   2.8820  359.725   2.9467 -4.450531 4.121749 
1 1 1    1    8   41 o  103.998   0.9737  107.297   1.9835  103.971   2.5404  112.490   3.1744  101.954   1.2459  106.043   1.4968 -4.088852 1.947430 
1 1 1    1    8   42 o   20.026   2.4707   3.9930   0.9452   3.6769   1.1970   4.5162   1.5402   19.158   3.1241   20.894   3.8286 -1.735394 4.941493 
1 1 1    1    8   43 o  116.037   0.9845  134.740   2.2661  134.434   3.4289  134.978   3.0195  115.916   1.4791  116.157   1.2998 -0.2410736 1.969007 
1 1 1    1    8   44 o  217.062   1.2700  471.645   5.5110  469.030   7.8970  474.127   7.6943  216.473   1.8240  217.652   1.7676 -1.179199 2.539959 
1 1 1    1    8   45 o  129.695   0.8848  168.152   2.2929  171.166   3.3304  165.436   3.1614  130.798   1.2731  128.592   1.2292 2.205566 1.769690 
1 1 1    1    8   46 o   30.740   1.2363   9.4414   0.7527   9.3305   0.9944   9.5901   1.1517   30.532   1.6285   30.949   1.8606 -0.4173927 2.472569 
1 1 1    1    8   47 o   83.786   0.7133   70.276   1.1943   71.582   1.6650   68.892   1.7141   84.589   0.9842   82.983   1.0328 1.606339 1.426600 
1 1 1    1    8   48 o   58.063   0.7993   33.841   0.9230   32.589   1.3649   34.897   1.2530   57.068   1.1959   59.058   1.0608 -1.989895 1.598558 
1 1 1    1    8   49 o  102.569   0.8720  105.180   1.7875  102.595   2.4714  108.016   2.5886  101.250   1.2205  103.888   1.2458 -2.638603 1.744030 
1 1 1    1    8   50 o   42.171   0.8334   17.800   0.7025   18.618   0.9983   16.998   0.9887   43.131   1.1573   41.211   1.1995 1.919518 1.666807 
1 1 1    1    8   51 o  148.081   0.8692  219.430   2.5735  215.931   3.5929  223.116   3.6880  146.870   1.2232  149.292   1.2352 -2.421982 1.738323 
1 1 1    1    8   52 o   29.486   0.9307   8.5891   0.5450   9.7854   0.8320   7.6901   0.7213   31.259   1.3309   27.712   1.3014 3.547152 1.861409 
1 1 1    1    8   53 o   36.058   0.7551   12.953   0.5414   13.578   0.8181   12.465   0.7223   36.827   1.1107   35.288   1.0234 1.539101 1.510298 
1 1 1    1    8   54 o   58.260   0.7059   33.426   0.7463   35.295   1.4045   32.691   0.8809   59.364   1.1829   57.157   0.7706 2.206810 1.411799 
1 1 1    1    8   55 o   38.853   0.6499   15.308   0.4980   13.535   0.7403   16.774   0.6731   36.767   1.0067   40.939   0.8220 -4.171978 1.299717 
1 1 1    1    8   56 o   49.318   0.5525   24.314   0.5371   24.537   0.8350   24.156   0.7015   49.508   0.8433   49.129   0.7139 0.3789711 1.104941 
1 1 1    1    8   57 o   36.660   0.6524   13.581   0.4605   13.000   0.7538   13.928   0.5816   36.020   1.0463   37.300   0.7796 -1.279812 1.304844 
1 1 1    1    8   58 o   50.740   0.5032   25.604   0.5034   26.761   0.7883   24.807   0.6541   51.697   0.7624   49.782   0.6569 1.914783 1.006375 
1 1 1    1    8   59 o   13.878   1.1942   1.8737   0.3255   2.4367   0.5162   1.5023   0.4193   15.550   1.6598   12.206   1.7175 3.343335 2.388449 
1 1 1    1    8   60 o   23.409   0.7766   5.4592   0.3611   5.1696   0.4783   5.8429   0.5505   22.696   1.0538   24.121   1.1411 -1.425297 1.553241 
1 1 1    1    8   61 o   14.759   0.9425   2.2031   0.2722   2.1563   0.4294   2.2346   0.3520   14.616   1.4690   14.903   1.1811 -0.2874441 1.884914 
1 1 1    1    8   62 o   15.985   0.8851   2.4432   0.2610   2.9241   0.4894   2.2520   0.3086   17.006   1.4389   14.964   1.0311 2.042048 1.770181 
1 1 1    1    8   63 o   28.282   0.4289   8.0079   0.2387   8.0797   0.3734   7.9584   0.3104   28.383   0.6578   28.181   0.5507 0.2014465 0.8578517 
1 1 1    1    8   64 o   23.916   0.4701   5.8913   0.2062   5.3552   0.3664   6.1398   0.2495   23.080   0.7938   24.752   0.5040 -1.671921 0.9402814 
1 1 1    1    8   65 o   17.482   0.5375   3.1512   0.1692   2.8956   0.3110   3.2587   0.2017   16.942   0.9179   18.022   0.5596 -1.080662 1.075032 
1 1 1    1    8   66 o   9.3618   0.8593   0.8601   0.1486   0.9832   0.2752   0.8095   0.1766   9.7856   1.4063   8.9381   0.9877 0.8474350 1.718507 
1 1 1    1    8   67 o   16.098   0.4326   2.7152   0.1133   2.4211   0.2400   2.7996   0.1285   15.484   0.7750   16.712   0.3846 -1.228010 0.8651650 
1 1 1    1    8   68 o   7.9004   1.1144   0.6958   0.1717   0.4055   0.2469   0.9679   0.2390   6.1108   1.8565   9.6900   1.2332 -3.579175 2.228768 
1 1 1    1    8   69 o   6.5122   1.1549   0.4621   0.1493   0.5520   0.2303   0.3968   0.1962   7.0398   1.6608   5.9846   1.6053 1.055179 2.309822 
1 1 1    1    8   70 o   16.009   0.3512   2.5208   0.1099   2.3035   0.1391   2.8828   0.1795   15.122   0.4598   16.896   0.5311 -1.774380 0.7024584 
1 1 1    1    8   71 o   12.377   0.5543   1.5574   0.1297   1.6257   0.2252   1.5236   0.1586   12.526   0.8990   12.229   0.6486 0.2968225 1.108572 
1 1 1    1    8   72 o   3.8383   1.0657   0.0713   0.1208   0.2514   0.2043  -0.0257   0.1498   4.7703   1.6972   2.9064   1.2893 1.863839 2.131375 
1 1 1    1    8   73 o   9.5188   0.5957   1.0097   0.1041   0.7572   0.1716   1.1567   0.1309   8.4159   1.0197   10.622   0.6163 -2.205841 1.191464 
1 1 1    1    8   74 o   4.9860   0.9202   0.3117   0.0946   0.2142   0.1576   0.3665   0.1182   4.2676   1.4932   5.7043   1.0758 -1.436679 1.840388 
1 1 1    1    8   75 o   3.7696   0.9246   0.1477   0.0841   0.2568   0.1419   0.0885   0.1045   4.4840   1.4165   3.0551   1.1888 1.428938 1.849205 
1 1 1    1    8   76 o   2.4338   0.7817  -0.0255   0.0810  -0.0724   0.1378  -0.0007   0.1001   2.4584   1.1463   2.4093   1.0631 0.4917002E-01 1.563388 
1 1 1    1    8   77 o   5.3739   0.6743   0.3224   0.0682   0.3360   0.1125   0.3145   0.0858   5.3480   1.0898   5.3998   0.7944 -0.5181170E-01 1.348614 
1 1 1    1    8   78 o   3.8898   0.7453   0.1816   0.0594   0.1547   0.0946   0.1991   0.0764   3.6095   1.1581   4.1700   0.9384 -0.5604532 1.490593 
1 1 1    1    8   79 o   2.8278   0.7457   0.0748   0.0551   0.1054   0.0911   0.0572   0.0692   3.1227   1.1313   2.5329   0.9717 0.5898464 1.491350 
1 1 1    1    8   80 o   3.2220   0.6953   0.1167   0.0474   0.1260   0.0799   0.1116   0.0589   3.3065   1.0651   3.1374   0.8942 0.1690619 1.390668 
1 1 1    1    8   81 o   2.2838   0.6525   0.0320   0.0438   0.0521   0.0761   0.0220   0.0535   2.5437   1.0078   2.0240   0.8290 0.5197730 1.304958 
1 1 1    1    8   82 o   3.5656   0.6168   0.1425   0.0418   0.1474   0.0726   0.1401   0.0511   3.5649   0.9863   3.5662   0.7409 -0.1277924E-02 1.233568 
1 1 1    1    9    0 o  524.748   2.6181  2754.21   38.854  2754.21   38.854  2754.21   38.854  524.748   3.7026  524.748   3.7026 0.000000 0.000000 
1 1 1    1    9    1 o  406.089   2.0748  1648.21   16.842  1678.34   24.303  1620.37   23.360  409.658   2.9662  402.521   2.9018 7.136749 4.149544 
1 1 1    1    9    2 o  588.389   2.9153  3460.47   34.287  3401.94   47.547  3523.87   49.489  583.211   4.0763  593.568   4.1687 -10.35699 5.830522 
1 1 1    1    9    3 o  177.187   1.1978  313.897   4.2443  317.887   6.0616  310.059   5.9447  178.291   1.6999  176.082   1.6880 2.208710 2.395666 
1 1 1    1    9    4 o  199.133   1.4968  396.688   5.9496  394.454   8.6749  398.673   8.1754  198.603   2.1840  199.663   2.0473 -1.059937 2.993529 
1 1 1    1    9    5 o  290.204   1.5783  840.041   9.1419  810.183   12.456  874.909   13.460  284.629   2.1880  295.779   2.2754 -11.15045 3.156698 
1 1 1    1    9    6 o  160.910   1.6037  258.445   5.1558  247.951   7.0984  270.163   7.5010  157.459   2.2540  164.360   2.2819 -6.901169 3.207434 
1 1 1    1    9    7 o  342.613   1.8755  1173.92   12.850  1177.65   18.303  1170.30   18.045  343.150   2.6670  342.077   2.6376 1.072571 3.750945 
1 1 1    1    9    8 o  320.133   2.0697  1024.93   13.251  1032.91   18.862  1017.15   18.620  321.363   2.9347  318.903   2.9194 2.460419 4.139475 
1 1 1    1    9    9 f  445.370   2.4615  1983.81   21.922  1999.55   31.305  1968.65   30.710  447.103   3.5008  443.637   3.4611 3.466553 4.922903 
1 1 1    1    9   10 o  877.425   4.6952  7707.27   82.393  7702.02  116.452  7712.54  116.590  877.127   6.6383  877.724   6.6416 -0.5980835 9.390321 
1 1 1    1    9   11 o  451.466   2.4883  2037.13   22.450  1996.57   31.024  2081.71   32.528  446.756   3.4722  456.177   3.5652 -9.421600 4.976622 
1 1 1    1    9   12 o  263.893   1.5906  696.426   8.3943  690.554   11.788  702.468   11.957  262.764   2.2430  265.021   2.2558 -2.256866 3.181173 
1 1 1    1    9   13 o  234.023   1.4690  547.738   6.8757  547.217   9.7272  548.258   9.7203  233.912   2.0792  234.134   2.0758 -0.2224579 2.938065 
1 1 1    1    9   14 o  263.514   1.8937  694.625   9.9163  695.289   13.297  693.795   14.885  263.659   2.5216  263.369   2.8258 0.2897034 3.787316 
1 1 1    1    9   15 o  356.597   2.2718  1273.98   16.083  1255.18   24.171  1288.92   21.544  354.225   3.4117  358.968   3.0008 -4.743073 4.543648 
1 1 1    1    9   16 o  711.549   3.8191  5066.65   54.346  5030.58   76.300  5103.79   77.426  708.981   5.3809  714.117   5.4211 -5.136047 7.638234 
1 1 1    1    9   17 o  430.150   2.3185  1850.97   19.926  1847.09   28.821  1854.52   27.578  429.715   3.3535  430.585   3.2024 -0.8696899 4.636940 
1 1 1    1    9   18 f  649.977   3.5007  4226.99   45.507  4242.37   64.669  4211.91   64.047  651.147   4.9658  648.807   4.9358 2.339478 7.001493 
1 1 1    1    9   19 o  235.506   1.9527  554.265   9.0314  552.337   11.702  557.104   14.203  235.003   2.4898  236.008   3.0089 -1.004791 3.905449 
1 1 1    1    9   20 o  230.507   1.6236  531.408   7.4847  527.730   10.607  535.057   10.563  229.712   2.3087  231.302   2.2835 -1.589493 3.247200 
1 1 1    1    9   21 o   42.435   2.1089   18.031   1.7875   17.464   2.5677   18.565   2.4899   41.787   3.0724   43.084   2.8896 -1.297169 4.217750 
1 1 1    1    9   22 o  452.212   2.3632  2045.33   21.374  2047.52   30.200  2043.14   30.254  452.454   3.3373  451.970   3.3469 0.4841919 4.726493 
1 1 1    1    9   23 o  305.364   1.7740  930.896   10.755  946.121   16.281  919.107   14.326  307.573   2.6467  303.154   2.3629 4.419189 3.547954 
1 1 1    1    9   24 o  364.303   2.0496  1324.60   14.805  1306.93   19.623  1347.94   22.555  361.493   2.7142  367.114   3.0720 -5.620789 4.099256 
1 1 1    1    9   25 o  331.870   1.8371  1101.23   12.179  1107.28   17.675  1095.76   16.807  332.737   2.6559  331.003   2.5388 1.734222 3.674145 
1 1 1    1    9   26 o  448.061   2.5150  2008.68   22.520  2023.73   31.307  1992.55   32.418  449.803   3.4800  446.318   3.6317 3.484344 5.029908 
1 1 1    1    9   27 o  576.826   3.2939  3330.19   37.816  3316.57   56.261  3341.42   51.074  575.735   4.8860  577.918   4.4188 -2.182922 6.587740 
1 1 1    1    9   28 o  314.314   2.2693  988.269   13.963  987.842   22.140  988.552   17.993  314.249   3.5227  314.379   2.8617 -0.1300659 4.538580 
1 1 1    1    9   29 o  135.146   1.1811  182.630   3.1921  186.168   4.5432  179.180   4.4860  136.438   1.6649  133.853   1.6757 2.585220 2.362201 
1 1 1    1    9   30 o  280.373   1.7994  786.204   9.9228  786.079   12.910  786.383   15.511  280.350   2.3025  280.395   2.7658 -0.4498291E-01 3.598824 
1 1 1    1    9   31 o  395.417   2.1984  1563.28   17.270  1557.74   23.108  1570.30   25.992  394.630   2.9278  396.204   3.2801 -1.573700 4.396714 
1 1 1    1    9   32 o   48.661   1.4367   23.446   1.3811   25.143   2.1566   22.266   1.7983   50.139   2.1507   47.184   1.9056 2.954945 2.873456 
1 1 1    1    9   33 o  190.858   1.4133  364.333   5.3020  364.355   6.8891  364.300   8.3040  190.868   1.8047  190.848   2.1756 0.2041626E-01 2.826634 
1 1 1    1    9   34 o  128.033   1.2858  163.981   3.2892  164.616   4.5559  163.289   4.7535  128.293   1.7756  127.774   1.8601 0.5191956 2.571544 
1 1 1    1    9   35 o  355.570   2.0857  1264.93   14.832  1271.17   20.976  1258.69   20.977  356.448   2.9423  354.692   2.9570 1.755341 4.171495 
1 1 1    1    9   36 o   38.238   2.2472   14.896   1.6865   16.621   2.2694   12.769   2.5205   40.757   2.7841   35.718   3.5284 5.039825 4.494484 
1 1 1    1    9   37 o  133.456   1.1791  178.160   3.1470  179.541   4.4426  176.768   4.4585  133.976   1.6580  132.937   1.6769 1.038834 2.358174 
1 1 1    1    9   38 o  109.757   1.2629  120.098   2.7664  126.623   4.0785  114.538   3.7648  112.508   1.8126  107.005   1.7592 5.502632 2.525881 
1 1 1    1    9   39 o  148.421   1.0767  220.301   3.1925  219.318   4.4085  221.385   4.6294  148.074   1.4886  148.768   1.5559 -0.6940765 2.153344 
1 1 1    1    9   40 o  105.464   0.9533  111.332   2.0084  113.045   2.7870  109.481   2.8968  106.309   1.3108  104.618   1.3845 1.690781 1.906553 
1 1 1    1    9   41 o  163.021   1.0389  265.667   3.3844  261.502   4.6762  270.248   4.9046  161.681   1.4461  164.361   1.4920 -2.679764 2.077830 
1 1 1    1    9   42 o  120.374   0.9664  144.465   2.3115  140.868   3.0807  149.099   3.4964  118.667   1.2981  122.080   1.4320 -3.412964 1.932764 
1 1 1    1    9   43 o   99.532   0.8118   99.050   1.6117   98.437   2.1981   99.764   2.3703   99.200   1.1079   99.864   1.1868 -0.6640854 1.623540 
1 1 1    1    9   44 o  127.017   0.9449  161.475   2.3996  158.684   3.4217  164.175   3.3660  125.936   1.3585  128.099   1.3138 -2.162888 1.889898 
1 1 1    1    9   45 o  127.699   0.8463  163.163   2.1605  163.707   3.0143  162.588   3.0984  127.919   1.1782  127.479   1.2152 0.4397202 1.692612 
1 1 1    1    9   46 o  162.848   0.9755  264.972   3.1716  258.694   4.3397  272.169   4.6467  160.784   1.3495  164.913   1.4088 -4.129013 1.950908 
1 1 1    1    9   47 o   95.463   0.7325   91.126   1.3976   89.914   1.9370   92.442   2.0186   94.801   1.0216   96.124   1.0500 -1.322487 1.464976 
1 1 1    1    9   48 o   16.026   1.8970   2.6234   0.5807   2.6415   0.7498   2.5962   0.9181   16.232   2.3095   15.820   3.0101 0.4123335 3.794040 
1 1 1    1    9   49 o   51.860   0.7058   26.878   0.7314   26.172   1.0100   27.658   1.0607   51.144   0.9874   52.575   1.0087 -1.431187 1.411523 
1 1 1    1    9   50 o   25.288   1.0644   6.4960   0.5254   6.8857   0.6850   5.9394   0.8186   26.226   1.3060   24.349   1.6811 1.877562 2.128760 
1 1 1    1    9   51 o   44.145   0.7282   19.455   0.6412   20.126   0.9481   18.889   0.8705   44.844   1.0571   43.446   1.0018 1.397907 1.456387 
1 1 1    1    9   52 o  159.904   0.9467  255.709   3.0174  260.547   4.4710  251.662   4.0890  161.282   1.3861  158.525   1.2897 2.756348 1.893304 
1 1 1    1    9   53 o   12.317   2.0716   1.5865   0.5008   1.6332   0.7548   1.5498   0.6693   12.473   3.0476   12.161   2.8067 0.3120060 4.143119 
1 1 1    1    9   54 o   31.895   0.7682   9.9496   0.4810   11.405   0.7749   9.0378   0.6134   33.745   1.1482   30.045   1.0208 3.700600 1.536381 
1 1 1    1    9   55 o   56.150   0.5604   31.224   0.6195   33.375   0.9789   29.787   0.8000   57.743   0.8476   54.558   0.7332 3.185535 1.120730 
1 1 1    1    9   56 o   60.878   0.5628   37.102   0.6849   37.059   0.9827   37.142   0.9551   60.843   0.8076   60.913   0.7840 -0.7015991E-01 1.125541 
1 1 1    1    9   57 o   61.449   0.6110   37.869   0.7136   37.637   1.2141   37.991   0.8819   61.291   0.9905   61.607   0.7158 -0.3156242 1.222029 
1 1 1    1    9   58 o   53.673   0.4957   28.650   0.5251   29.998   0.8197   27.711   0.6838   54.732   0.7488   52.614   0.6499 2.118443 0.9914947 
1 1 1    1    9   59 o   7.7518   1.6890   0.4945   0.3077   1.0239   0.4921   0.1546   0.3943   9.8392   2.4958   5.6644   2.2763 4.174733 3.377955 
1 1 1    1    9   60 o   24.280   0.7653   5.8332   0.3639   5.5184   0.4642   6.3354   0.5863   23.450   0.9898   25.109   1.1676 -1.658859 1.530630 
1 1 1    1    9   61 o   26.069   0.5027   6.9866   0.2490   6.2200   0.4109   7.4315   0.3131   24.900   0.8251   27.239   0.5746 -2.339888 1.005449 
1 1 1    1    9   62 o   29.376   0.4466   8.5277   0.2316   8.9102   0.4545   8.3934   0.2692   29.800   0.7626   28.953   0.4650 0.8464813 0.8931490 
1 1 1    1    9   63 o   10.711   0.9405   1.1695   0.1964   1.1291   0.3120   1.1959   0.2527   10.540   1.4800   10.881   1.1611 -0.3409624 1.881065 
1 1 1    1    9   64 o   11.474   0.7458   1.4086   0.1545   1.1333   0.2714   1.5407   0.1880   10.568   1.2840   12.380   0.7592 -1.812829 1.491668 
1 1 1    1    9   65 o   16.476   0.4320   2.8560   0.1148   2.5076   0.2451   2.9540   0.1300   15.780   0.7768   17.173   0.3785 -1.393138 0.8640659 
1 1 1    1    9   66 o   18.542   0.5589   3.4720   0.2055   3.4430   0.3106   3.4945   0.2741   18.462   0.8412   18.621   0.7361 -0.1595421 1.117801 
1 1 1    1    9   67 o   10.482   0.9961   1.1214   0.1970   1.1873   0.3444   1.0894   0.2402   10.651   1.6166   10.314   1.1643 0.3371897 1.992193 
1 1 1    1    9   68 f   9.5571   1.0294   0.9795   0.1867   0.9063   0.2921   1.0300   0.2427   9.1261   1.6621   9.9881   1.2150 -0.8619976 2.058785 
1 1 1    1    9   69 o   11.199   0.7811   1.3530   0.1643   1.1188   0.2692   1.4921   0.2075   10.316   1.3049   12.082   0.8587 -1.765903 1.562114 
1 1 1    1    9   70 o   3.8825   1.1343   0.0747   0.1451  -0.0358   0.2413   0.1373   0.1815   3.6907   1.6367   4.0743   1.5709 -0.3835678 2.268627 
1 1 1    1    9   71 o   5.4516   1.1265   0.3500   0.1304   0.2890   0.2170   0.3845   0.1631   5.0827   1.7548   5.8205   1.4130 -0.7378016 2.252917 
1 1 1    1    9   72 o   17.435   0.3527   3.0856   0.1156   3.0809   0.2010   3.0879   0.1413   17.382   0.5782   17.488   0.4041 -0.1065273 0.7054151 
1 1 1    1    9   73 o   5.3385   0.9693   0.3459   0.1033   0.2776   0.1726   0.3840   0.1290   4.8242   1.5662   5.8527   1.1426 -1.028553 1.938689 
1 1 1    1    9   74 o   5.1257   0.8794   0.3325   0.0929   0.2041   0.1553   0.4040   0.1160   4.1536   1.4796   6.0978   0.9508 -1.944264 1.758719 
1 1 1    1    9   75 o   8.4499   0.5175   0.7900   0.0826   0.6513   0.1330   0.8771   0.1054   7.7210   0.8612   9.1788   0.5740 -1.457813 1.034983 
1 1 1    1    9   76 o   12.554   0.3130   1.6296   0.0721   1.5753   0.1298   1.6538   0.0867   12.340   0.5260   12.769   0.3395 -0.4284868 0.6260111 
1 1 1    1    9   77 o   6.4710   0.4993   0.4422   0.0622   0.4542   0.1033   0.4354   0.0778   6.4879   0.7961   6.4541   0.6030 0.3379965E-01 0.9986664 
1 1 1    1    9   78 o   6.4303   0.4600   0.4445   0.0553   0.4063   0.0944   0.4645   0.0682   6.1524   0.7668   6.7082   0.5084 -0.5558014 0.9200709 
1 1 1    1    9   79 f   3.4370   0.7363   0.1344   0.0535   0.1514   0.0882   0.1246   0.0674   3.5790   1.1146   3.2951   0.9624 0.2838292 1.472610 
1 1 1    1    9   80 o   2.8627   0.6875   0.0911   0.0481   0.0493   0.0839   0.1117   0.0588   2.5867   1.0455   3.1388   0.8931 -0.5521412 1.375049 
1 1 1    1    9   81 o   1.9832   0.6154  -0.0127   0.0450   0.0276   0.0768  -0.0337   0.0555   2.3483   0.9806   1.6180   0.7438 0.7302908 1.230773 
1 1 1    1    9   82 o   3.9389   0.5167   0.1748   0.0387   0.1269   0.0578   0.2135   0.0520   3.3496   0.8590   4.5281   0.5745 -1.178504 1.033413 
1 1 1    1   10    0 o  300.604   1.6374  903.830   13.920  903.830   13.920  903.830   13.920  300.604   2.3157  300.604   2.3157 0.000000 0.000000 
1 1 1    1   10    1 o  518.420   2.5975  2688.04   26.930  2703.28   38.324  2673.17   37.851  519.872   3.6859  516.968   3.6608 2.903381 5.194989 
1 1 1    1   10    2 o  193.420   1.4726  372.363   5.5646  366.037   7.1140  382.334   8.9317  191.315   1.8592  195.525   2.2840 -4.209747 2.945105 
1 1 1    1   10    3 o  305.048   2.4606  931.558   14.974  942.817   20.529  918.757   21.890  307.022   3.3433  303.074   3.6113 3.947784 4.921248 
1 1 1    1   10    4 o  498.799   2.9767  2489.32   29.659  2498.24   40.986  2479.51   42.973  499.742   4.1007  497.857   4.3158 1.885620 5.953335 
1 1 1    1   10    5 o  246.827   1.8987  609.429   9.3443  608.026   13.756  610.631   12.733  246.561   2.7896  247.092   2.5765 -0.5306854 3.797423 
1 1 1    1   10    6 o  321.118   1.9700  1031.23   12.650  1037.51   18.087  1025.22   17.697  322.074   2.8080  320.163   2.7638 1.911713 3.939937 
1 1 1    1   10    7 o  254.784   1.6656  648.972   8.4856  634.872   11.859  663.767   12.148  251.949   2.3534  257.619   2.3577 -5.669571 3.331216 
1 1 1    1   10    8 o   98.701   1.6530   97.302   3.2592   94.914   4.4805   99.986   4.7498   97.417   2.2997   99.985   2.3752 -2.568161 3.306086 
1 1 1    1   10    9 f  275.215   1.9171  758.003   10.527  751.450   15.392  763.764   14.431  274.095   2.8078  276.336   2.6111 -2.240875 3.834231 
1 1 1    1   10   10 o  539.619   3.0975  2913.36   33.427  2927.69   47.614  2899.42   46.939  540.927   4.4011  538.312   4.3598 2.615356 6.194978 
1 1 1    1   10   11 o  303.704   1.8758  922.240   11.392  905.505   15.928  939.761   16.298  300.885   2.6469  306.523   2.6586 -5.638245 3.751553 
1 1 1    1   10   12 o  412.001   2.2967  1696.81   18.911  1727.62   27.350  1668.59   26.178  415.581   3.2906  408.422   3.2048 7.158691 4.593328 
1 1 1    1   10   13 o  294.606   1.6634  868.046   9.8009  861.176   13.830  874.979   13.892  293.434   2.3565  295.777   2.3483 -2.342346 3.326830 
1 1 1    1   10   14 o  295.961   1.8448  875.918   10.917  868.753   15.241  883.469   15.645  294.719   2.5856  297.203   2.6320 -2.484741 3.689588 
1 1 1    1   10   15 o  945.865   5.0549  8958.67   95.625  8985.18  135.600  8932.43  134.871  947.256   7.1575  944.475   7.1400 2.781311 10.10987 
1 1 1    1   10   16 o  679.197   3.8795  4617.68   52.404  4605.28   78.310  4627.73   70.522  678.345   5.7721  680.050   5.1851 -1.705017 7.758998 
1 1 1    1   10   17 o  800.310   4.2891  6408.99   68.640  6352.60   95.973  6468.03   98.208  796.712   6.0230  803.909   6.1081 -7.196716 8.578259 
1 1 1    1   10   18 o  462.401   2.7076  2142.54   24.948  2186.92   34.058  2091.16   36.647  467.583   3.6420  457.219   4.0076 10.36389 5.415229 
1 1 1    1   10   19 o  440.991   2.6353  1945.64   23.236  1993.59   32.818  1897.44   32.905  446.442   3.6755  435.540   3.7775 10.90152 5.270519 
1 1 1    1   10   20 o  235.927   1.9282  554.277   9.0405  536.520   12.041  577.219   13.687  231.616   2.5994  240.237   2.8486 -8.621368 3.856317 
1 1 1    1   10   21 o  449.594   2.4719  2021.33   22.223  2044.32   31.768  1999.29   31.100  452.096   3.5134  447.091   3.4780 5.005493 4.943772 
1 1 1    1   10   22 o  266.798   1.5276  711.804   8.1507  716.743   11.609  707.003   11.446  267.710   2.1683  265.885   2.1524 1.824951 3.055219 
1 1 1    1   10   23 o  378.862   2.1268  1434.52   16.020  1445.29   24.039  1425.91   21.487  380.138   3.1619  377.586   2.8453 2.551392 4.253600 
1 1 1    1   10   24 o  529.635   2.9557  2804.46   31.244  2782.25   42.746  2829.92   45.781  527.391   4.0526  531.879   4.3037 -4.488159 5.911486 
1 1 1    1   10   25 o  897.081   4.5660  8054.30   81.919  8026.73  115.356  8082.35  116.351  895.534   6.4407  898.627   6.4738 -3.093384 9.131960 
1 1 1    1   10   26 o   54.146   1.7349   29.408   1.8722   28.043   2.7241   30.630   2.5774   52.951   2.5722   55.341   2.3287 -2.389469 3.469746 
1 1 1    1   10   27 o  407.320   2.1927  1657.01   17.811  1691.27   26.316  1628.05   24.195  411.196   3.1999  403.444   2.9986 7.751404 4.385308 
1 1 1    1   10   28 o  520.385   2.7581  2708.64   28.666  2718.00   41.679  2700.23   39.489  521.233   3.9982  519.537   3.8004 1.696106 5.516198 
1 1 1    1   10   29 f  146.695   1.1130  215.173   3.2650  217.378   4.6639  213.054   4.5723  147.432   1.5817  145.959   1.5663 1.473724 2.226003 
1 1 1    1   10   30 o  270.285   1.5642  730.611   8.4444  731.333   12.260  729.959   11.648  270.411   2.2669  270.159   2.1557 0.2520142 3.128302 
1 1 1    1   10   31 o   66.560   1.2621   44.122   1.6744   49.635   2.4488   39.282   2.2946   70.448   1.7380   62.672   1.8306 7.776600 2.524260 
1 1 1    1   10   32 o  262.130   1.8699  689.836   9.5652  699.104   12.294  675.623   15.225  264.377   2.3252  259.883   2.9292 4.494385 3.739883 
1 1 1    1   10   33 o  377.215   2.0423  1423.90   15.403  1451.96   21.674  1395.26   21.895  380.974   2.8445  373.456   2.9314 7.518158 4.084646 
1 1 1    1   10   34 o  269.560   1.6709  726.872   9.0081  731.814   12.720  721.899   12.759  270.480   2.3513  268.641   2.3747 1.839264 3.341868 
1 1 1    1   10   35 o  253.482   1.5805  642.776   8.0116  644.435   11.246  641.067   11.416  253.815   2.2154  253.149   2.2548 0.6657104 3.161039 
1 1 1    1   10   36 o  245.125   1.4510  601.099   7.1118  601.665   9.9538  600.510   10.165  245.244   2.0294  245.007   2.0744 0.2375031 2.901953 
1 1 1    1   10   37 o   48.446   1.6199   23.509   1.5611   23.749   2.1075   23.217   2.3238   48.721   2.1628   48.170   2.4121 0.5514374 3.239707 
1 1 1    1   10   38 o  137.977   1.0436  190.421   2.8797  191.325   4.0835  189.527   4.0617  138.303   1.4763  137.652   1.4754 0.6512299 2.087132 
1 1 1    1   10   39 o  134.141   1.0121  180.189   2.7104  183.861   3.7465  176.158   3.9259  135.577   1.3817  132.704   1.4792 2.873245 2.024141 
1 1 1    1   10   40 o  205.196   1.2204  421.213   5.0071  419.481   6.9917  423.036   7.1741  204.764   1.7073  205.628   1.7444 -0.8637695 2.440871 
1 1 1    1   10   41 o  310.183   1.7128  962.897   10.622  951.928   14.796  974.562   15.258  308.364   2.3991  312.001   2.4452 -3.637878 3.425572 
1 1 1    1   10   42 o  148.876   0.9675  221.703   2.8792  220.671   4.0042  222.808   4.1430  148.518   1.3480  149.233   1.3881 -0.7151794 1.934950 
1 1 1    1   10   43 o  130.382   0.9481  169.787   2.4562  172.589   3.7041  167.587   3.2814  131.337   1.4102  129.427   1.2677 1.910339 1.896199 
1 1 1    1   10   44 o   85.673   0.7669   73.397   1.3115   72.976   1.7973   73.876   1.9179   85.411   1.0522   85.935   1.1159 -0.5233078 1.533710 
1 1 1    1   10   45 o  280.883   1.5467  789.716   8.6824  776.197   12.010  804.519   12.567  278.373   2.1571  283.393   2.2172 -5.020020 3.093397 
1 1 1    1   10   46 o  149.760   0.9165  224.302   2.7426  221.323   3.7906  227.575   3.9732  148.719   1.2744  150.802   1.3174 -2.082474 1.832906 
1 1 1    1   10   47 o   89.853   0.7084   80.741   1.2717   80.090   1.7562   81.460   1.8440   89.473   0.9814   90.234   1.0218 -0.7605820 1.416767 
1 1 1    1   10   48 o  139.145   0.8802  193.572   2.4441  196.672   3.5894  190.891   3.3373  140.180   1.2803  138.110   1.2082 2.069138 1.760359 
1 1 1    1   10   49 o   41.847   0.7980   17.530   0.6677   17.767   0.9370   17.286   0.9516   42.135   1.1119   41.559   1.1448 0.5758247 1.595948 
1 1 1    1   10   50 o   43.528   0.7045   19.077   0.6081   20.038   0.8214   17.911   0.9045   44.751   0.9178   42.305   1.0690 2.445232 1.408925 
1 1 1    1   10   51 o  107.616   0.7393  115.798   1.5898  113.420   2.1933  118.431   2.3076  106.454   1.0302  108.777   1.0607 -2.323692 1.478620 
1 1 1    1   10   52 o   80.775   0.6751   65.257   1.0821   64.953   1.4409   65.650   1.6386   80.563   0.8943   80.986   1.0117 -0.4226227 1.350267 
1 1 1    1   10   53 o   51.107   0.6338   26.109   0.6468   26.692   0.9463   25.598   0.8861   51.640   0.9162   50.573   0.8761 1.067112 1.267629 
1 1 1    1   10   54 o   22.142   1.0901   4.9856   0.4744   4.4726   0.7185   5.3820   0.6317   21.111   1.7018   23.173   1.3629 -2.061678 2.180283 
1 1 1    1   10   55 o   87.009   0.6469   75.776   1.1254   74.745   1.5697   76.868   1.6143   86.401   0.9084   87.618   0.9212 -1.216988 1.293732 
1 1 1    1   10   56 o   19.646   1.0556   4.0585   0.3954   2.9960   0.6020   4.8649   0.5245   17.263   1.7437   22.029   1.1904 -4.765953 2.111249 
1 1 1    1   10   57 o   18.973   0.9171   3.6260   0.3360   3.5608   0.5499   3.6648   0.4243   18.827   1.4605   19.118   1.1098 -0.2915955 1.834286 
1 1 1    1   10   58 o   6.2478   1.7271   0.1977   0.3077   0.4137   0.5033   0.0687   0.3889   7.1701   2.6516   5.3256   2.2138 1.844436 3.454287 
1 1 1    1   10   59 o   62.429   0.4862   39.035   0.6064   39.094   0.8383   38.970   0.8783   62.481   0.6708   62.377   0.7040 0.1034164 0.9724458 
1 1 1    1   10   60 o   6.3575   1.6237   0.2829   0.2537   0.5549   0.4524   0.1582   0.3063   7.5600   2.5358   5.1550   2.0287 2.404988 3.247498 
1 1 1    1   10   61 o   45.113   0.3612   20.233   0.3159   20.965   0.5189   19.802   0.3981   45.750   0.5671   44.476   0.4475 1.273731 0.7224584 
1 1 1    1   10   62 o   44.307   0.3607   19.382   0.2935   20.377   0.5404   18.965   0.3495   45.088   0.5993   43.526   0.4015 1.561428 0.7213432 
1 1 1    1   10   63 o   20.661   0.4355   4.2848   0.1738   4.2709   0.2853   4.2930   0.2192   20.626   0.6916   20.696   0.5295 -0.6971359E-01 0.8709753 
1 1 1    1   10   64 o   8.9351   1.1472   0.9698   0.1572   0.6154   0.3348   1.0700   0.1780   7.5639   2.1255   10.306   0.8637 -2.742331 2.294317 
1 1 1    1   10   65 o   19.166   0.5869   3.7024   0.2248   3.8372   0.3240   3.5772   0.3123   19.502   0.8307   18.830   0.8292 0.6720390 1.173726 
1 1 1    1   10   66 o   11.764   0.7879   1.4147   0.1846   1.2724   0.2618   1.5556   0.2604   11.162   1.1725   12.367   1.0528 -1.204694 1.575809 
1 1 1    1   10   67 o   4.9330   1.2797   0.2150   0.1677   0.1422   0.2443   0.2799   0.2307   4.5796   1.8088   5.2865   1.8107 -0.7069688 2.559424 
1 1 1    1   10   68 o   3.2932   1.0776  -0.1775   0.1689  -0.2177   0.2319  -0.1320   0.2466   3.1068   1.4583   3.4796   1.5869 -0.3728106 2.155241 
1 1 1    1   10   69 o   20.812   0.3556   4.3619   0.1479   4.2239   0.2047   4.5126   0.2140   20.469   0.5001   21.155   0.5058 -0.6861725 0.7112864 
1 1 1    1   10   70 o   6.3838   1.1824   0.4648   0.1466   0.4832   0.2555   0.4558   0.1790   6.3951   1.8767   6.3724   1.4388 0.2272129E-01 2.364804 
1 1 1    1   10   71 f   6.9879   0.9775   0.5322   0.1274   0.6252   0.2148   0.4816   0.1583   7.3833   1.5066   6.5926   1.2459 0.7906976 1.955011 
1 1 1    1   10   72 o   9.2822   0.6564   0.9592   0.1131   0.7310   0.1834   1.0993   0.1437   8.2354   1.1133   10.329   0.6956 -2.093768 1.312797 
1 1 1    1   10   73 f   4.5448   0.9861   0.2514   0.1016   0.1667   0.1659   0.3023   0.1285   3.9962   1.5125   5.0934   1.2657 -1.097164 1.972228 
1 1 1    1   10   74 o   3.5182   0.9465   0.1299   0.0905   0.1232   0.1488   0.1339   0.1141   3.5447   1.4078   3.4917   1.2655 0.5301046E-01 1.892989 
1 1 1    1   10   75 o   5.6802   0.7477   0.3638   0.0797   0.4261   0.1316   0.3276   0.1002   6.0009   1.1376   5.3596   0.9705 0.6412621 1.495389 
1 1 1    1   10   76 o   4.7221   0.8139   0.2653   0.0737   0.2776   0.1246   0.2586   0.0914   4.7123   1.2867   4.7320   0.9972 -0.1974916E-01 1.627866 
1 1 1    1   10   77 o   4.0869   0.7659   0.2055   0.0646   0.1529   0.1036   0.2390   0.0827   3.5919   1.2135   4.5819   0.9348 -0.9899647 1.531855 
1 1 1    1   10   78 o   4.9423   0.6527   0.3446   0.0583   0.1128   0.1014   0.4593   0.0713   3.2255   1.1906   6.6591   0.5354 -3.433602 1.305450 
1 1 1    1   10   79 o   5.3229   0.5449   0.3227   0.0499   0.2689   0.0897   0.3467   0.0600   4.8535   0.9586   5.7923   0.5183 -0.9388156 1.089754 
1 1 1    1   10   80 o   2.9009   0.7141   0.0920   0.0496   0.0657   0.0916   0.1029   0.0590   2.7806   1.1047   3.0212   0.9053 -0.2406189 1.428242 
1 1 1    1   10   81 o   2.5095   0.6586   0.0611   0.0445   0.0127   0.0833   0.0804   0.0526   2.3106   0.9948   2.7083   0.8634 -0.3977606 1.317215 
1 1 1    1   11    0 o  281.393   2.7331  792.423   21.744  792.423   21.744  792.423   21.744  281.393   3.8652  281.393   3.8652 0.000000 0.000000 
1 1 1    1   11    1 o  205.950   1.6155  424.216   6.6542  426.994   9.4147  421.443   9.4064  206.624   2.2782  205.276   2.2911 1.347626 3.231033 
1 1 1    1   11    2 o  569.780   3.4740  3247.16   39.574  3298.42   56.912  3199.18   55.065  574.128   4.9564  565.432   4.8693 8.695679 6.948060 
1 1 1    1   11    3 o  280.846   1.9153  788.725   10.757  805.601   15.337  772.387   15.090  283.803   2.7020  277.890   2.7152 5.912292 3.830542 
1 1 1    1   11    4 o   70.169   2.0923   49.238   2.9357   47.823   4.1202   50.697   4.1840   69.146   2.9794   71.193   2.9385 -2.047409 4.184683 
1 1 1    1   11    5 o   63.507   2.0688   40.358   2.6233   40.628   3.6135   40.057   3.8143   63.733   2.8349   63.282   3.0137 0.4503860 4.137560 
1 1 1    1   11    6 o  477.755   2.9493  2283.06   28.172  2261.19   39.276  2306.25   40.431  475.400   4.1308  480.109   4.2106 -4.708557 5.898541 
1 1 1    1   11    7 o  510.131   3.1323  2603.86   31.957  2610.86   45.170  2596.85   45.219  510.818   4.4213  509.445   4.4380 1.373016 6.264529 
1 1 1    1   11    8 o  183.008   1.5143  334.813   5.5364  331.869   7.6357  338.075   8.0393  182.161   2.0959  183.855   2.1863 -1.694290 3.028624 
1 1 1    1   11    9 o  324.694   2.6813  1054.48   17.409  1043.01   24.349  1066.47   24.900  322.890   3.7705  326.499   3.8132 -3.609497 5.362567 
1 1 1    1   11   10 o  264.335   2.0379  698.567   10.745  703.379   15.809  694.436   14.649  265.179   2.9808  263.492   2.7798 1.686768 4.075863 
1 1 1    1   11   11 o  337.146   2.0706  1138.02   13.879  1146.94   18.676  1127.00   20.740  338.629   2.7577  335.663   3.0894 2.965851 4.141140 
1 1 1    1   11   12 o  167.316   1.4204  279.080   4.7271  271.806   6.3266  288.273   7.1126  164.857   1.9188  169.776   2.0947 -4.918671 2.840712 
1 1 1    1   11   13 o  621.040   3.3650  3858.80   41.791  3834.12   58.566  3884.42   59.652  619.019   4.7305  623.061   4.7870 -4.042664 6.730010 
1 1 1    1   11   14 o  215.781   1.5015  465.405   6.4597  468.898   9.5374  462.444   8.7802  216.527   2.2024  215.034   2.0416 1.493469 3.003076 
1 1 1    1   11   15 o  501.291   2.7668  2514.63   27.614  2504.99   41.011  2522.62   37.349  500.404   4.0978  502.178   3.7187 -1.774384 5.533555 
1 1 1    1   11   16 o  186.698   1.4411  348.690   5.3480  347.705   8.0149  349.480   7.1802  186.460   2.1492  186.937   1.9205 -0.4770813 2.882255 
1 1 1    1   11   17 o  310.391   1.9237  963.267   11.861  961.054   15.868  966.070   17.856  309.990   2.5594  310.793   2.8727 -0.8030090 3.847455 
1 1 1    1   11   18 o  855.779   4.6046  7335.66   78.558  7416.99  107.231  7241.44  115.416  860.930   6.2276  850.628   6.7841 10.30267 9.209132 
1 1 1    1   11   19 o   60.250   1.8869   36.364   2.2685   37.316   3.1288   35.308   3.2937   61.084   2.5611   59.417   2.7717 1.666935 3.773811 
1 1 1    1   11   20 o   57.916   2.2641   33.474   2.6180   34.743   3.8411   32.373   3.5777   58.939   3.2586   56.892   3.1443 2.046169 4.528251 
1 1 1    1   11   21 o  275.198   1.5777  756.984   8.6793  769.806   12.514  745.099   12.048  277.442   2.2552  272.954   2.2070 4.488068 3.155423 
1 1 1    1   11   22 o  864.419   4.4070  7476.43   76.182  7530.87  108.642  7423.76  106.855  867.511   6.2617  861.326   6.2029 6.186035 8.813934 
1 1 1    1   11   23 o  731.666   3.9473  5358.94   57.528  5329.26   85.165  5383.84   78.017  729.782   5.8350  733.550   5.3177 -3.767334 7.894634 
1 1 1    1   11   24 o  480.894   2.5698  2313.84   24.703  2333.33   34.461  2293.24   35.430  482.980   3.5675  478.808   3.6998 4.171906 5.139604 
1 1 1    1   11   25 o  527.518   2.8053  2783.73   29.560  2785.09   42.899  2782.50   40.788  527.636   4.0652  527.401   3.8669 0.2354736 5.610588 
1 1 1    1   11   26 o  432.623   2.5907  1867.15   22.295  1919.89   33.511  1825.27   29.862  438.082   3.8248  427.164   3.4954 10.91840 5.181390 
1 1 1    1   11   27 o  620.940   3.1909  3857.76   39.627  3853.88   55.937  3861.68   56.147  620.627   4.5065  621.254   4.5188 -0.6262817 6.381857 
1 1 1    1   11   28 o  228.029   1.5318  520.856   6.9457  512.134   10.347  528.010   9.3708  226.287   2.2863  229.771   2.0391 -3.484055 3.063539 
1 1 1    1   11   29 o  234.055   1.7004  547.593   7.9254  544.517   10.707  551.322   11.788  233.330   2.2943  234.780   2.5103 -1.449799 3.400836 
1 1 1    1   11   30 o  443.498   2.2198  1967.41   19.688  1956.93   27.633  1978.22   28.058  442.299   3.1237  444.697   3.1547 -2.397797 4.439590 
1 1 1    1   11   31 o  263.413   1.4824  694.606   7.7967  706.167   10.776  681.904   11.295  265.716   2.0277  261.109   2.1629 4.607819 2.964725 
1 1 1    1   11   32 o  201.120   1.2489  404.547   5.0233  404.768   7.1506  404.332   7.0583  201.174   1.7772  201.066   1.7552 0.1081848 2.497859 
1 1 1    1   11   33 o  228.215   1.4046  521.738   6.3888  531.437   8.7251  510.526   9.3807  230.507   1.8926  225.923   2.0761 4.584839 2.809283 
1 1 1    1   11   34 o  464.553   2.3612  2158.88   21.899  2147.02   30.046  2172.32   31.986  463.202   3.2433  465.904   3.4326 -2.701996 4.722500 
1 1 1    1   11   35 o  116.276   1.5504  135.618   3.4880  136.704   4.4155  133.816   5.6885  116.903   1.8885  115.649   2.4594 1.253487 3.100805 
1 1 1    1   11   36 o  227.900   1.4043  519.853   6.3955  527.205   8.9038  512.017   9.1924  229.567   1.9393  226.232   2.0316 3.334824 2.808604 
1 1 1    1   11   37 o  187.353   1.2667  351.475   4.7138  354.104   6.3209  348.179   7.0755  188.148   1.6798  186.559   1.8963 1.588699 2.533313 
1 1 1    1   11   38 o  167.730   1.1435  281.665   3.8272  285.091   5.2553  277.796   5.5848  168.819   1.5565  166.641   1.6757 2.178238 2.287050 
1 1 1    1   11   39 o  130.152   0.9830  169.328   2.5554  167.229   3.5155  171.680   3.7210  129.298   1.3595  131.006   1.4202 -1.707855 1.965966 
1 1 1    1   11   40 o   82.458   0.9267   67.998   1.5270   67.659   2.1136   68.369   2.2085   82.243   1.2850   82.672   1.3357 -0.4299240 1.853461 
1 1 1    1   11   41 o  128.311   0.9399  164.016   2.3955  159.146   3.1856  170.354   3.6342  126.131   1.2628  130.491   1.3925 -4.360626 1.879821 
1 1 1    1   11   42 o  153.528   0.9807  235.832   3.0108  235.977   4.2197  235.681   4.2971  153.577   1.3738  153.479   1.3999 0.9765625E-01 1.961415 
1 1 1    1   11   43 o   52.741   0.9060   27.628   0.9505   25.993   1.2672   29.730   1.4373   50.972   1.2430   54.511   1.3184 -3.539276 1.811967 
1 1 1    1   11   44 o   50.535   0.9315   25.529   0.9409   26.199   1.3596   24.914   1.3035   51.169   1.3285   49.900   1.3061 1.269459 1.863010 
1 1 1    1   11   45 o  227.208   1.3478  516.919   6.1234  514.174   8.5694  519.783   8.7532  226.595   1.8909  227.822   1.9211 -1.227280 2.695560 
1 1 1    1   11   46 o  102.842   0.7943  105.773   1.6321  104.745   2.2522  106.909   2.3686  102.318   1.1006  103.367   1.1457 -1.049110 1.588690 
1 1 1    1   11   47 o   71.983   0.7082   51.789   1.0162   51.215   1.3788   52.472   1.5036   71.548   0.9635   72.418   1.0381 -0.8695908 1.416376 
1 1 1    1   11   48 o   76.090   0.6989   57.926   1.0567   57.908   1.4158   57.949   1.5876   76.079   0.9305   76.101   1.0431 -0.2205658E-01 1.397787 
1 1 1    1   11   49 o   54.339   0.7117   29.536   0.7704   29.428   1.0431   29.666   1.1427   54.231   0.9617   54.447   1.0494 -0.2161407 1.423384 
1 1 1    1   11   50 o   75.146   0.6726   56.499   1.0093   56.369   1.3888   56.646   1.4695   75.055   0.9252   75.237   0.9766 -0.1817474 1.345235 
1 1 1    1   11   51 o   72.051   0.6765   51.948   0.9747   52.378   1.3892   51.532   1.3680   72.343   0.9601   71.758   0.9532 0.5858688 1.352920 
1 1 1    1   11   52 o   61.806   0.6024   38.252   0.7416   38.497   1.0056   37.959   1.0979   62.025   0.8106   61.586   0.8914 0.4392319 1.204844 
1 1 1    1   11   53 o   47.326   0.5686   22.432   0.5378   23.124   0.7539   21.716   0.7673   48.070   0.7841   46.582   0.8236 1.487556 1.137226 
1 1 1    1   11   54 o   59.529   0.5316   35.467   0.6329   35.693   0.8910   35.238   0.8992   59.721   0.7459   59.338   0.7577 0.3825798 1.063235 
1 1 1    1   11   55 o   26.836   0.7838   7.2704   0.4115   6.9434   0.6456   7.4941   0.5341   26.318   1.2266   27.354   0.9763 -1.036247 1.567688 
1 1 1    1   11   56 o   7.0182   1.9938   0.1987   0.3967   0.4284   0.7299   0.1025   0.4725   8.0989   3.1442   5.9374   2.4525 2.161460 3.987589 
1 1 1    1   11   57 o   45.456   0.4861   20.582   0.4347   21.259   0.6837   20.122   0.5633   46.076   0.7419   44.836   0.6282 1.240852 0.9721204 
1 1 1    1   11   58 o   37.236   0.4890   13.862   0.3555   13.992   0.5696   13.778   0.4550   37.374   0.7620   37.099   0.6132 0.2746811 0.9780974 
1 1 1    1   11   59 o   71.457   0.5366   51.240   0.7534   51.577   0.9798   50.752   1.1785   71.759   0.6827   71.156   0.8281 0.6029816 1.073257 
1 1 1    1   11   60 o   41.306   0.3969   17.107   0.3093   17.026   0.5342   17.148   0.3794   41.222   0.6480   41.390   0.4583 -0.1686440 0.7937008 
1 1 1    1   11   61 o   19.836   0.4989   3.9286   0.1729   3.9813   0.3423   3.9105   0.2003   19.912   0.8594   19.761   0.5069 0.1509075 0.9978066 
1 1 1    1   11   62 o   22.112   0.4287   4.8644   0.1470   4.9627   0.3440   4.8424   0.1627   22.229   0.7737   21.994   0.3698 0.2343502 0.8574856 
1 1 1    1   11   63 o   21.267   0.6275   4.5592   0.2665   4.4427   0.3843   4.6672   0.3699   21.001   0.9150   21.534   0.8589 -0.5334358 1.254959 
1 1 1    1   11   64 o   7.8019   1.4203   0.6582   0.2224   0.6831   0.3277   0.6370   0.3029   7.9317   2.0511   7.6721   1.9651 0.2595720 2.840545 
1 1 1    1   11   65 o   13.313   0.7967   1.8038   0.2121   1.8000   0.2998   1.8076   0.3002   13.299   1.1272   13.327   1.1262 -0.2848339E-01 1.593375 
1 1 1    1   11   66 o   23.741   0.4298   5.6691   0.2030   5.7030   0.3034   5.6416   0.2732   23.798   0.6375   23.685   0.5768 0.1134949 0.8596662 
1 1 1    1   11   67 o   18.687   0.4765   3.5216   0.1767   3.5557   0.2675   3.4953   0.2354   18.757   0.7132   18.618   0.6322 0.1390076 0.9530231 
1 1 1    1   11   68 o   11.544   0.6680   1.3658   0.1541   1.3899   0.2227   1.3438   0.2135   11.638   0.9570   11.451   0.9323 0.1872091 1.336021 
1 1 1    1   11   69 o   8.1245   0.8877   0.6999   0.1385   0.8867   0.2051   0.5435   0.1877   9.2149   1.1128   7.0342   1.3834 2.180760 1.775418 
1 1 1    1   11   70 o   16.499   0.4591   2.8216   0.1388   2.6540   0.2488   2.8973   0.1673   16.072   0.7739   16.927   0.4941 -0.8551960 0.9182017 
1 1 1    1   11   71 o   4.9455   1.0644   0.2755   0.1174   0.3679   0.1725   0.1957   0.1603   5.6130   1.5055   4.2781   1.5052 1.334850 2.128860 
1 1 1    1   11   72 o   7.9032   0.6605   0.6596   0.1043   0.6976   0.1523   0.6260   0.1431   8.1152   0.9381   7.6912   0.9300 0.4239268 1.320978 
1 1 1    1   11   73 o   5.5014   0.9801   0.3704   0.1061   0.3417   0.1737   0.3874   0.1340   5.2147   1.5516   5.7880   1.1977 -0.5732899 1.960115 
1 1 1    1   11   74 o   8.9850   0.5417   0.8954   0.0913   0.7490   0.1497   0.9821   0.1153   8.2610   0.9063   9.7090   0.5936 -1.447985 1.083368 
1 1 1    1   11   75 o   10.770   0.4220   1.2476   0.0877   0.9276   0.1282   1.5284   0.1201   9.3613   0.6849   12.179   0.4932 -2.818122 0.8440039 
1 1 1    1   11   76 o   2.6804   0.8293   0.0178   0.0815   0.0174   0.1368   0.0180   0.1015   2.8298   1.2465   2.5311   1.0940 0.2986476 1.658516 
1 1 1    1   11   77 o   1.8362   0.6320  -0.1531   0.0739  -0.1799   0.1148  -0.1342   0.0965   1.8806   0.9191   1.7919   0.8678 0.8861005E-01 1.264012 
1 1 1    1   11   78 o   3.2481   0.7334   0.1173   0.0616   0.0200   0.0949   0.1882   0.0810   2.4799   1.0647   4.0162   1.0090 -1.536281 1.466889 
1 1 1    1   11   79 o   2.1729   0.6767  -0.0035   0.0569  -0.0197   0.0885   0.0079   0.0743   2.1723   0.9759   2.1734   0.9378 -0.1096964E-02 1.353418 
1 1 1    1   11   80 o   3.0131   0.7021   0.1016   0.0498   0.0792   0.0742   0.1199   0.0672   2.7898   1.0198   3.2364   0.9653 -0.4466114 1.404205 
1 1 1    1   11   81 o   1.7601   0.5853  -0.0778   0.0539  -0.0251   0.0773  -0.1278   0.0752   2.0003   0.9046   1.5198   0.7430 0.4805001 1.170600 
1 1 1    1   12    0 o  180.302   1.8071  325.314   9.2116  325.314   9.2116  325.314   9.2116  180.302   2.5556  180.302   2.5556 0.000000 0.000000 
1 1 1    1   12    1 o  390.125   2.8668  1520.74   22.343  1483.77   30.736  1562.17   32.535  385.106   3.9906  395.144   4.1169 -10.03809 5.733548 
1 1 1    1   12    2 o  295.198   2.0193  871.524   11.921  861.817   16.745  881.500   16.975  293.532   2.8524  296.865   2.8591 -3.332916 4.038617 
1 1 1    1   12    3 f  601.908   4.0814  3627.15   49.010  3635.82   67.024  3617.19   71.847  602.702   5.5603  601.114   5.9762 1.588806 8.162820 
1 1 1    1   12    4 o  354.080   2.3033  1253.90   16.309  1239.59   22.860  1268.73   23.275  352.023   3.2470  356.137   3.2676 -4.113403 4.606541 
1 1 1    1   12    5 o  390.137   2.2184  1522.45   17.309  1513.18   24.388  1531.87   24.570  388.940   3.1352  391.335   3.1393 -2.395172 4.436710 
1 1 1    1   12    6 o  174.046   1.3770  302.950   4.7926  297.588   6.7614  308.365   6.7943  172.498   1.9598  175.594   1.9347 -3.095947 2.753904 
1 1 1    1   12    7 o  270.825   1.6771  733.589   9.0838  732.667   12.895  734.497   12.798  270.656   2.3822  270.994   2.3613 -0.3381958 3.354248 
1 1 1    1   12    8 o  108.750   1.7006  117.452   3.6794  126.157   5.5595  110.667   4.9081  112.310   2.4751  105.190   2.3330 7.119476 3.401268 
1 1 1    1   12    9 o  516.368   2.9182  2661.99   30.002  2724.94   44.826  2610.91   40.378  521.876   4.2947  510.859   3.9520 11.01669 5.836368 
1 1 1    1   12   10 o  586.354   3.0440  3439.76   35.696  3448.35   50.686  3431.31   50.280  587.080   4.3168  585.628   4.2929 1.451050 6.087955 
1 1 1    1   12   11 o  460.254   2.4371  2118.22   22.426  2146.03   32.229  2092.11   31.225  463.180   3.4791  457.328   3.4138 5.852234 4.874265 
1 1 1    1   12   12 o  142.651   1.4168  203.456   4.0405  201.656   5.6211  205.380   5.8120  141.999   1.9793  143.304   2.0279 -1.304642 2.833683 
1 1 1    1   12   13 o  244.653   1.5907  598.332   7.7190  600.829   11.705  596.411   10.268  245.103   2.3878  244.203   2.1024 0.8993988 3.181440 
1 1 1    1   12   14 o  584.226   3.0318  3414.07   35.421  3439.78   50.545  3389.26   49.653  586.385   4.3099  582.066   4.2653 4.319763 6.063612 
1 1 1    1   12   15 o  701.774   3.8037  4930.50   53.175  4893.68   78.635  4961.52   72.181  699.341   5.6221  704.208   5.1250 -4.866394 7.607437 
1 1 1    1   12   16 f  982.611   5.0051  9663.22   98.357  9710.77  139.899  9616.75  138.311  984.998   7.1015  980.224   7.0551 4.774475 10.01027 
1 1 1    1   12   17 o  915.823   4.9328  8390.37   89.818  8360.09  120.541  8428.17  134.675  914.005   6.5941  917.640   7.3381 -3.635071 9.865612 
1 1 1    1   12   18 o  388.228   2.1379  1507.20   16.581  1502.72   22.883  1512.14   24.058  387.623   2.9517  388.833   3.0937 -1.210266 4.275898 
1 1 1    1   12   19 o  490.998   2.4639  2410.32   24.187  2378.45   33.672  2444.30   34.765  487.646   3.4525  494.349   3.5162 -6.703400 4.927823 
1 1 1    1   12   20 o  434.024   2.3134  1883.90   19.994  1886.32   29.702  1881.89   27.038  434.275   3.4197  433.773   3.1166 0.5022278 4.626802 
1 1 1    1   12   21 o  503.267   2.5134  2533.35   25.298  2533.32   35.778  2533.38   35.776  503.264   3.5546  503.270   3.5543 -0.6103516E-02 5.026765 
1 1 1    1   12   22 f  465.943   2.3406  2170.46   21.802  2204.97   31.388  2138.28   30.307  469.519   3.3426  462.366   3.2774 7.152435 4.681217 
1 1 1    1   12   23 o  278.552   1.9436  774.744   10.754  765.232   14.353  786.922   16.239  276.608   2.5944  280.495   2.8948 -3.887573 3.887257 
1 1 1    1   12   24 o  407.353   2.1221  1659.59   17.269  1662.85   25.033  1656.62   23.855  407.734   3.0697  406.973   2.9308 0.7612915 4.244160 
1 1 1    1   12   25 o   79.791   1.5894   63.693   2.5356   62.774   3.6158   64.582   3.5568   79.225   2.2820   80.358   2.2131 -1.132973 3.178873 
1 1 1    1   12   26 o   85.681   1.8492   73.438   3.1590   73.267   4.6526   73.584   4.3028   85.588   2.7180   85.774   2.5082 -0.1860504 3.698493 
1 1 1    1   12   27 o  123.938   1.5463  153.317   3.8235  157.814   5.6403  149.493   5.2010  125.615   2.2451  122.260   2.1270 3.355576 3.092662 
1 1 1    1   12   28 o  354.007   2.1013  1253.76   14.782  1251.65   22.188  1255.43   19.820  353.734   3.1363  354.279   2.7973 -0.5442810 4.202532 
1 1 1    1   12   29 o  246.973   1.8488  609.778   9.1084  605.740   12.421  614.475   13.397  246.091   2.5236  247.855   2.7026 -1.764099 3.697667 
1 1 1    1   12   30 o  166.624   1.3240  277.723   4.4062  278.605   6.0789  276.747   6.3957  166.904   1.8211  166.345   1.9224 0.5587616 2.648015 
1 1 1    1   12   31 o  111.734   1.2817  124.843   2.8639  126.762   4.0813  122.982   4.0198  112.580   1.8126  110.889   1.8125 1.691353 2.563386 
1 1 1    1   12   32 o  301.440   1.8756  908.617   11.288  915.412   16.477  902.606   15.496  302.499   2.7235  300.381   2.5794 2.117279 3.751116 
1 1 1    1   12   33 o   90.343   1.0430   81.617   1.8819   81.394   2.5920   81.866   2.7366   90.213   1.4366   90.473   1.5124 -0.2605820 2.085953 
1 1 1    1   12   34 o  249.180   1.3614  621.275   6.7823  630.238   9.5152  612.018   9.6698  251.008   1.8954  247.351   1.9547 3.657120 2.722741 
1 1 1    1   12   35 o  351.425   1.8236  1234.42   12.777  1219.08   17.342  1252.62   18.895  349.048   2.4842  353.802   2.6703 -4.753448 3.647169 
1 1 1    1   12   36 o  273.605   1.5375  750.554   8.3477  762.196   11.178  735.875   12.552  276.018   2.0249  271.192   2.3141 4.825989 3.074984 
1 1 1    1   12   37 o  244.255   1.4736  596.839   7.1914  599.069   10.418  594.808   9.9396  244.688   2.1288  243.822   2.0383 0.8659363 2.947249 
1 1 1    1   12   38 f  200.724   1.2328  403.054   4.9477  401.501   6.9156  404.682   7.0815  200.329   1.7261  201.119   1.7605 -0.7903442 2.465504 
1 1 1    1   12   39 o  169.896   1.0985  288.746   3.7313  287.935   5.2046  289.604   5.3521  169.652   1.5339  170.141   1.5728 -0.4889832 2.196970 
1 1 1    1   12   40 o  122.420   0.9356  149.857   2.2901  155.036   3.2741  144.895   3.2044  124.491   1.3150  120.350   1.3313 4.141243 1.871265 
1 1 1    1   12   41 o   55.973   1.0887   31.361   1.2182   32.496   1.7215   30.223   1.7240   56.989   1.5104   54.958   1.5684 2.030785 2.177464 
1 1 1    1   12   42 o  102.282   0.8893  104.667   1.8173  104.706   2.5143  104.624   2.6297  102.303   1.2289  102.261   1.2858 0.4246521E-01 1.778587 
1 1 1    1   12   43 o  169.889   1.1217  288.836   3.8006  288.559   5.1844  289.159   5.5881  169.806   1.5266  169.972   1.6438 -0.1660309 2.243337 
1 1 1    1   12   44 o   31.348   1.3114   9.8886   0.8181   10.691   1.1359   9.0241   1.1792   32.678   1.7380   30.018   1.9641 2.659712 2.622702 
1 1 1    1   12   45 o  165.456   1.1020  274.043   3.6465  276.462   5.1627  271.635   5.1514  166.186   1.5533  164.727   1.5636 1.458344 2.203984 
1 1 1    1   12   46 o  190.911   1.2210  364.957   4.6615  363.487   6.5323  366.481   6.6540  190.522   1.7143  191.301   1.7392 -0.7790070 2.442039 
1 1 1    1   12   47 o  154.004   1.0245  237.324   3.1529  234.637   4.3607  240.268   4.5641  153.094   1.4242  154.914   1.4731 -1.820084 2.049001 
1 1 1    1   12   48 o  130.330   0.8383  169.473   2.1715  165.445   2.8980  174.631   3.2791  128.574   1.1270  132.085   1.2413 -3.510483 1.676580 
1 1 1    1   12   49 o   75.503   0.6576   57.083   0.9922   58.274   1.3833   55.823   1.4238   76.315   0.9063   74.691   0.9531 1.624329 1.315264 
1 1 1    1   12   50 o   76.386   0.6613   58.390   1.0103   58.353   1.4255   58.427   1.4322   76.362   0.9334   76.410   0.9372 -0.4786682E-01 1.322676 
1 1 1    1   12   51 o   76.744   0.6358   58.936   0.9755   58.718   1.3591   59.167   1.4009   76.599   0.8871   76.889   0.9110 -0.2904663 1.271589 
1 1 1    1   12   52 o   47.852   0.6135   22.891   0.5865   22.381   0.8079   23.459   0.8529   47.289   0.8542   48.414   0.8808 -1.124035 1.227027 
1 1 1    1   12   53 o   20.721   0.9848   4.4188   0.3971   5.0361   0.5300   3.6294   0.5994   22.422   1.1820   19.021   1.5755 3.400291 1.969601 
1 1 1    1   12   54 o   15.582   1.1253   2.4070   0.3458   2.2659   0.4477   2.6156   0.5445   15.027   1.4896   16.137   1.6870 -1.110293 2.250542 
1 1 1    1   12   55 o   38.867   0.5090   15.120   0.3952   15.110   0.5464   15.130   0.5724   38.855   0.7031   38.879   0.7361 -0.2392197E-01 1.017945 
1 1 1    1   12   56 o   72.523   0.5558   52.447   0.7961   54.036   1.2347   51.317   1.0416   73.452   0.8405   71.594   0.7274 1.858223 1.111532 
1 1 1    1   12   57 o   36.632   0.5068   13.287   0.3577   13.993   0.5983   12.894   0.4463   37.374   0.8003   35.890   0.6218 1.484779 1.013528 
1 1 1    1   12   58 o   32.219   0.6773   10.426   0.4190   10.467   0.5245   10.354   0.6968   32.320   0.8114   32.118   1.0848 0.2019310 1.354669 
1 1 1    1   12   59 o   47.202   0.4116   22.268   0.3832   22.574   0.5950   22.051   0.5010   47.473   0.6266   46.931   0.5337 0.5426216 0.8231191 
1 1 1    1   12   60 o   60.420   0.4219   36.525   0.5080   37.123   0.7533   36.027   0.6879   60.869   0.6188   59.972   0.5735 0.8967781 0.8437161 
1 1 1    1   12   61 o   19.359   0.4744   3.7498   0.1547   3.7752   0.3227   3.7423   0.1762   19.387   0.8323   19.332   0.4557 0.5457687E-01 0.9488890 
1 1 1    1   12   62 o   12.118   0.7370   1.3528   0.1598   1.7767   0.3213   1.2135   0.1842   13.252   1.2123   10.985   0.8385 2.266748 1.474012 
1 1 1    1   12   63 o   9.6772   1.3227   0.9954   0.2465   1.0427   0.3614   0.9542   0.3370   9.8901   1.8945   9.4644   1.8464 0.4256878 2.645375 
1 1 1    1   12   64 o   12.685   0.8680   1.6226   0.2189   1.8891   0.3279   1.4084   0.2940   13.619   1.2037   11.751   1.2509 1.868279 1.735986 
1 1 1    1   12   65 o   6.0610   1.3977   0.3492   0.2094   0.5822   0.3004   0.1290   0.2920   7.2891   2.0010   4.8329   1.9520 2.456203 2.795393 
1 1 1    1   12   66 o   19.105   0.4995   3.6980   0.1893   3.5686   0.2837   3.8019   0.2542   18.790   0.7549   19.420   0.6544 -0.6302795 0.9990831 
1 1 1    1   12   67 o   7.5919   1.0893   0.6157   0.1625   0.7939   0.2393   0.4633   0.2213   8.7153   1.3726   6.4685   1.6918 2.246830 2.178570 
1 1 1    1   12   68 o   8.3942   0.8931   0.7385   0.1497   0.7771   0.2190   0.7047   0.2052   8.5958   1.2739   8.1925   1.2521 0.4033308 1.786185 
1 1 1    1   12   69 o   10.933   0.6291   1.2227   0.1358   1.5228   0.2015   0.9733   0.1837   12.174   0.8277   9.6923   0.9477 2.481701 1.258231 
1 1 1    1   12   70 o   6.6417   0.9897   0.5130   0.1323   0.7390   0.1848   0.2758   0.1893   8.3422   1.1079   4.9413   1.6404 3.400929 1.979459 
1 1 1    1   12   71 o   5.9798   0.9524   0.4082   0.1116   0.4835   0.1619   0.3400   0.1539   6.5475   1.2821   5.4121   1.4086 1.135464 1.904706 
1 1 1    1   12   72 o   9.1101   0.6930   0.9358   0.1184   0.6847   0.1839   1.1134   0.1547   7.8828   1.1667   10.337   0.7483 -2.454594 1.386087 
1 1 1    1   12   73 o   5.0274   0.9885   0.3106   0.1013   0.3261   0.1622   0.3007   0.1297   5.0653   1.4981   4.9894   1.2902 0.7591534E-01 1.977065 
1 1 1    1   12   74 o   4.1572   0.9200   0.2220   0.0912   0.1226   0.1441   0.2884   0.1178   3.4594   1.3820   4.8551   1.2147 -1.395775 1.839972 
1 1 1    1   12   75 o   8.8574   0.4748   0.8717   0.0791   0.6376   0.1225   1.0392   0.1036   7.6862   0.7968   10.029   0.5167 -2.342393 0.9496517 
1 1 1    1   12   76 f   4.2992   0.8339   0.2216   0.0729   0.2441   0.1144   0.2062   0.0946   4.4459   1.2403   4.1524   1.1150 0.2934990 1.667820 
1 1 1    1   12   77 f   2.7623   0.7835   0.0483   0.0675   0.1121   0.1029  -0.0001   0.0895   3.2249   1.1975   2.2997   1.0107 0.9252379 1.566992 
1 1 1    1   12   78 o   3.6181   0.7279   0.1570   0.0572   0.1082   0.0881   0.1924   0.0751   3.1369   1.1148   4.0992   0.9362 -0.9623387 1.455755 
1 1 1    1   12   79 o   2.5509   0.7053   0.0546   0.0526   0.0337   0.0808   0.0700   0.0693   2.4367   1.0106   2.6652   0.9841 -0.2285609 1.410586 
1 1 1    1   12   80 o   2.3529   0.6583   0.0420   0.0452   0.0487   0.0709   0.0374   0.0587   2.4676   0.9743   2.2381   0.8857 0.2294488 1.316682 
1 1 1    1   12   81 o   3.0455   0.6696   0.1041   0.0457   0.1251   0.0648   0.0832   0.0645   3.3058   0.9367   2.7852   0.9570 0.5205441 1.339150 
1 1 1    1   13    0 o  402.177   2.4120  1618.08   27.432  1618.08   27.432  1618.08   27.432  402.177   3.4110  402.177   3.4110 0.000000 0.000000 
1 1 1    1   13    1 o  213.869   1.5759  456.919   6.7366  473.455   9.7382  441.744   9.3289  217.575   2.2379  210.163   2.2194 7.412354 3.151833 
1 1 1    1   13    2 o  131.589   1.8616  172.115   4.7987  168.050   6.1569  178.407   7.6594  129.624   2.3749  133.553   2.8675 -3.929657 3.723301 
1 1 1    1   13    3 o  468.197   2.6092  2192.71   24.430  2208.84   34.813  2177.05   34.292  469.893   3.7043  466.501   3.6755 3.392639 5.218342 
1 1 1    1   13    4 o   80.708   1.9139   65.689   3.0498   61.362   4.6111   69.053   4.0662   78.325   2.9436   83.091   2.4468 -4.766754 3.827734 
1 1 1    1   13    5 o  388.589   2.2232  1510.24   17.277  1498.44   24.227  1522.46   24.644  387.045   3.1297  390.134   3.1585 -3.089447 4.446457 
1 1 1    1   13    6 f  145.096   1.4051  210.553   4.0774  209.172   5.7666  211.935   5.7661  144.620   1.9937  145.572   1.9805 -0.9522552 2.810211 
1 1 1    1   13    7 o  421.905   2.3852  1780.55   20.126  1784.07   28.506  1777.05   28.421  422.320   3.3749  421.489   3.3715 0.8318481 4.770390 
1 1 1    1   13    8 o  168.135   1.5662  282.433   5.2562  278.279   7.1865  287.212   7.7076  166.807   2.1541  169.462   2.2741 -2.655060 3.132399 
1 1 1    1   13    9 o  263.090   1.6881  692.500   8.8792  708.110   12.496  676.578   12.619  266.086   2.3480  260.093   2.4259 5.992981 3.376154 
1 1 1    1   13   10 o  206.317   1.3926  425.680   5.7460  428.090   8.1739  423.326   8.0789  206.894   1.9754  205.740   1.9634 1.154251 2.785141 
1 1 1    1   13   11 o  273.905   1.6599  748.829   9.0616  767.668   13.453  733.182   12.260  277.051   2.4279  270.759   2.2640 6.292297 3.319702 
1 1 1    1   13   12 o  286.708   1.8568  821.048   10.543  829.761   16.112  814.522   13.943  288.034   2.7969  285.382   2.4430 2.652069 3.713546 
1 1 1    1   13   13 o  490.448   2.5829  2405.45   25.331  2381.03   35.410  2431.05   36.251  487.899   3.6288  492.996   3.6766 -5.096527 5.165813 
1 1 1    1   13   14 o  248.827   1.7313  619.386   8.5868  617.097   12.662  621.335   11.684  248.400   2.5486  249.254   2.3439 -0.8536072 3.462541 
1 1 1    1   13   15 o  479.335   2.4174  2297.43   23.169  2325.41   33.211  2270.89   32.338  482.177   3.4439  476.493   3.3934 5.683990 4.834792 
1 1 1    1   13   16 o  211.500   2.0818  449.057   8.6960  458.556   11.495  436.348   13.296  214.127   2.6843  208.872   3.1829 5.254517 4.163641 
1 1 1    1   13   17 o  188.562   1.3241  355.651   4.9759  354.688   7.3482  356.468   6.7623  188.326   1.9509  188.799   1.7909 -0.4728088 2.648273 
1 1 1    1   13   18 o  518.778   2.7243  2690.54   28.118  2678.14   37.838  2705.83   42.021  517.451   3.6562  520.106   4.0396 -2.655518 5.448544 
1 1 1    1   13   19 o  925.866   4.5168  8578.41   83.639  8585.89  118.400  8570.96  118.167  926.269   6.3912  925.464   6.3842 0.8054199 9.033622 
1 1 1    1   13   20 f   60.012   2.0107   36.074   2.4087   34.961   3.4828   37.094   3.3349   59.123   2.9454   60.900   2.7380 -1.777252 4.021399 
1 1 1    1   13   21 o  383.177   2.0137  1468.05   15.416  1459.16   21.285  1477.86   22.358  381.959   2.7863  384.395   2.9082 -2.436523 4.027490 
1 1 1    1   13   22 o  707.713   3.4757  5009.25   49.177  5084.10   70.730  4939.21   68.419  712.825   4.9613  702.602   4.8690 10.22266 6.951364 
1 1 1    1   13   23 o  403.735   2.3110  1630.97   18.650  1646.95   26.006  1614.05   26.760  405.773   3.2046  401.696   3.3308 4.077118 4.622082 
1 1 1    1   13   24 o  387.600   1.9882  1502.62   15.412  1498.21   21.711  1507.09   21.883  387.027   2.8049  388.172   2.8187 -1.145081 3.976480 
1 1 1    1   13   25 o  255.908   1.4414  654.964   7.3772  654.139   10.428  655.790   10.438  255.747   2.0387  256.069   2.0381 -0.3226013 2.882770 
1 1 1    1   13   26 o  239.052   1.4124  571.667   6.7508  580.494   9.4894  562.622   9.6059  240.921   1.9694  237.183   2.0250 3.738449 2.824732 
1 1 1    1   13   27 o  309.880   1.7145  960.843   10.597  966.219   14.492  954.665   15.537  310.814   2.3313  308.946   2.5145 1.868347 3.428912 
1 1 1    1   13   28 o  144.561   1.6078  209.541   4.6353  200.015   6.7137  218.219   6.4077  141.413   2.3738  147.710   2.1690 -6.297241 3.215512 
1 1 1    1   13   29 o  299.461   1.5927  896.948   9.5391  895.164   13.454  898.751   13.526  299.162   2.2487  299.761   2.2562 -0.5985107 3.185443 
1 1 1    1   13   30 o   95.328   1.3607   89.111   2.5290   98.646   4.1441   83.452   3.1923   99.311   2.0864   91.346   1.7474 7.964806 2.721484 
1 1 1    1   13   31 o  218.428   1.3221  477.112   5.7545  478.152   8.5156  476.239   7.8067  218.645   1.9474  218.210   1.7888 0.4345551 2.644254 
1 1 1    1   13   32 o  153.279   1.0970  235.117   3.3584  237.813   4.6458  232.166   4.8605  154.201   1.5064  152.357   1.5951 1.843277 2.193993 
1 1 1    1   13   33 o  248.646   1.3757  618.700   6.8371  626.960   9.5401  609.979   9.8036  250.354   1.9053  246.937   1.9850 3.416794 2.751476 
1 1 1    1   13   34 o   77.720   1.5990   60.304   2.2377   60.137   2.6398   60.732   4.2183   77.537   1.7023   77.903   2.7074 -0.3663330 3.198067 
1 1 1    1   13   35 o  194.268   1.1962  377.242   4.6328  374.179   6.2927  380.866   6.8456  193.410   1.6268  195.126   1.7541 -1.715988 2.392374 
1 1 1    1   13   36 o   82.288   1.0927   67.709   1.7775   67.900   2.7314   67.568   2.3411   82.387   1.6577   82.189   1.4242 0.1980896 2.185448 
1 1 1    1   13   37 o  278.341   1.5024  775.131   8.3612  769.826   11.672  780.722   11.983  277.364   2.1041  279.317   2.1450 -1.952484 3.004743 
1 1 1    1   13   38 o  108.708   1.0419  118.182   2.2649  121.124   3.2332  115.347   3.1737  110.036   1.4692  107.380   1.4778 2.656456 2.083831 
1 1 1    1   13   39 o  136.393   1.0493  185.911   2.8594  181.804   3.9408  190.477   4.1553  134.805   1.4617  137.981   1.5058 -3.176346 2.098522 
1 1 1    1   13   40 o  100.273   1.0524  100.899   2.0947   98.018   3.1360  103.220   2.8147   98.973   1.5843  101.573   1.3856 -2.600235 2.104710 
1 1 1    1   13   41 o   65.815   1.0492   43.391   1.3794   41.143   1.9589   45.601   1.9427   64.121   1.5275   67.509   1.4388 -3.387405 2.098414 
1 1 1    1   13   42 o   83.246   1.1310   69.346   1.8827   67.915   2.6474   70.810   2.6781   82.377   1.6069   84.115   1.5919 -1.738136 2.261914 
1 1 1    1   13   43 o  110.961   0.9101  123.031   2.0177  119.693   2.7789  126.753   2.9343  109.372   1.2704  112.550   1.3036 -3.177406 1.820216 
1 1 1    1   13   44 o   69.028   0.8587   47.675   1.1853   47.933   1.6888   47.425   1.6641   69.212   1.2200   68.845   1.2086 0.3674927 1.717318 
1 1 1    1   13   45 o   34.974   1.1003   12.256   0.7689   12.525   1.0707   11.969   1.1048   35.373   1.5134   34.576   1.5977 0.7969208 2.200660 
1 1 1    1   13   46 o  110.845   0.7933  122.908   1.7573  121.958   2.4334  123.942   2.5404  110.399   1.1021  111.291   1.1413 -0.8918991 1.586562 
1 1 1    1   13   47 o  130.648   0.8574  170.834   2.2391  170.613   3.1154  171.070   3.2202  130.563   1.1931  130.734   1.2316 -0.1712189 1.714719 
1 1 1    1   13   48 o   64.440   0.6734   41.481   0.8657   40.609   1.1786   42.503   1.2758   63.707   0.9250   65.173   0.9788 -1.466320 1.346737 
1 1 1    1   13   49 o   77.292   0.6367   59.739   0.9832   58.993   1.3545   60.570   1.4293   76.784   0.8820   77.801   0.9186 -1.017715 1.273461 
1 1 1    1   13   50 o   35.014   0.7436   12.307   0.5155   12.533   0.6858   12.013   0.7816   35.387   0.9690   34.640   1.1281 0.7475510 1.487157 
1 1 1    1   13   51 o   83.839   0.6278   70.330   1.0526   68.997   1.4749   71.713   1.5027   83.030   0.8882   84.648   0.8876 -1.618385 1.255694 
1 1 1    1   13   52 o   18.376   1.1721   3.4438   0.4224   3.7556   0.5620   3.0389   0.6404   19.355   1.4518   17.397   1.8405 1.957928 2.344178 
1 1 1    1   13   53 o   26.322   0.7663   6.9845   0.3979   7.2356   0.5269   6.6510   0.6071   26.881   0.9800   25.764   1.1783 1.116776 1.532574 
1 1 1    1   13   54 o   95.219   0.6156   90.784   1.1723   90.839   1.6524   90.727   1.6634   95.249   0.8674   95.189   0.8737 0.5966187E-01 1.231188 
1 1 1    1   13   55 o   46.092   0.6197   21.156   0.5386   21.642   0.9380   20.916   0.6578   46.474   1.0091   45.711   0.7195 0.7632065 1.239378 
1 1 1    1   13   56 o   41.626   0.4747   17.347   0.3951   17.314   0.5646   17.379   0.5531   41.586   0.6789   41.665   0.6638 -0.7882690E-01 0.9494555 
1 1 1    1   13   57 o   30.731   0.4473   9.5504   0.2721   10.446   0.3714   8.5138   0.3997   32.304   0.5749   29.158   0.6853 3.145792 0.8945071 
1 1 1    1   13   58 o   66.529   0.5636   44.182   0.7419   43.171   0.9754   45.571   1.1429   65.639   0.7430   67.419   0.8476 -1.780083 1.127142 
1 1 1    1   13   59 o   57.400   0.4533   33.025   0.5114   32.945   0.8006   33.079   0.6647   57.331   0.6982   57.469   0.5783 -0.1375656 0.9066142 
1 1 1    1   13   60 o   17.138   0.6267   2.9480   0.1923   2.9563   0.3653   2.9449   0.2262   17.138   1.0657   17.139   0.6598 -0.1417160E-02 1.253437 
1 1 1    1   13   61 o   15.851   0.5717   2.5442   0.1528   2.4877   0.3157   2.5615   0.1746   15.714   1.0046   15.987   0.5459 -0.2727976 1.143383 
1 1 1    1   13   62 o   29.452   0.2993   8.5792   0.1508   8.8993   0.3098   8.4798   0.1726   29.796   0.5199   29.109   0.2965 0.6872559 0.5985109 
1 1 1    1   13   63 o   19.685   0.6941   3.9101   0.2724   3.8322   0.3691   4.0032   0.4036   19.478   0.9475   19.893   1.0145 -0.4153614 1.388181 
1 1 1    1   13   64 o   6.2725   1.5326   0.3918   0.2348   0.4421   0.3192   0.3325   0.3467   6.5125   2.1299   6.0325   2.2043 0.4799762 3.065225 
1 1 1    1   13   65 o   15.945   0.6305   2.5764   0.2007   2.8025   0.2873   2.3611   0.2804   16.635   0.8636   15.256   0.9188 1.378675 1.260933 
1 1 1    1   13   66 o   19.286   0.5523   3.6848   0.2030   4.0350   0.3507   3.5084   0.2490   19.927   0.8801   18.644   0.6677 1.282816 1.104659 
1 1 1    1   13   67 o   21.049   0.4932   4.6458   0.1946   4.0107   0.3263   4.9966   0.2425   19.838   0.8223   22.260   0.5446 -2.422010 0.9863219 
1 1 1    1   13   68 o   6.1284   1.3602   0.4229   0.1766   0.4410   0.3204   0.4149   0.2117   6.2152   2.1336   6.0415   1.6877 0.1736255 2.720377 
1 1 1    1   13   69 f   8.7910   0.9739   0.8666   0.1619   0.7275   0.2451   0.9741   0.2155   7.9818   1.5917   9.6002   1.1226 -1.618427 1.947712 
1 1 1    1   13   70 o   3.6812   1.0914   0.0652   0.1374  -0.0331   0.2229   0.1255   0.1745   3.4800   1.5565   3.8823   1.5302 -0.4023542 2.182703 
1 1 1    1   13   71 o   4.9989   1.1173   0.2915   0.1221   0.3260   0.1992   0.2708   0.1546   5.1911   1.6822   4.8067   1.4709 0.3843794 2.234615 
1 1 1    1   13   72 o   11.696   0.4032   1.4098   0.0937   1.3726   0.1399   1.4399   0.1261   11.535   0.6064   11.856   0.5317 -0.3213644 0.8064356 
1 1 1    1   13   73 o   2.5061   0.8054  -0.0368   0.0890  -0.0717   0.1305  -0.0065   0.1217   2.4078   1.1199   2.6045   1.1579 -0.1966898 1.610864 
1 1 1    1   13   74 o   3.3594   0.8743   0.1126   0.0811   0.1928   0.1193   0.0438   0.1105   3.9498   1.3019   2.7690   1.1672 1.180840 1.748559 
1 1 1    1   13   75 o   2.1385   0.7073  -0.0743   0.0759  -0.0894   0.1107  -0.0609   0.1042   2.1185   0.9978   2.1586   1.0027 -0.4016089E-01 1.414614 
1 1 1    1   13   76 o   3.6374   0.7851   0.1492   0.0650   0.2226   0.0971   0.0895   0.0876   4.3150   1.1168   2.9599   1.1039 1.355069 1.570274 
1 1 1    1   13   77 f   3.2747   0.7393   0.1217   0.0598   0.0479   0.0905   0.1791   0.0798   2.6328   1.0780   3.9165   1.0120 -1.283711 1.478582 
1 1 1    1   13   78 f   2.1227   0.6747  -0.0306   0.0625  -0.1077   0.0997   0.0193   0.0802   1.9231   0.9201   2.3223   0.9872 -0.3991936 1.349487 
1 1 1    1   13   79 o   2.3321   0.6850  -0.0086   0.0557   0.0916   0.0900  -0.0708   0.0708   2.9909   1.1180   1.6733   0.7916 1.317609 1.369930 
1 1 1    1   13   80 o   2.9314   0.6698   0.0960   0.0447   0.0878   0.0692   0.1017   0.0585   2.8570   0.9908   3.0058   0.9014 -0.1487179 1.339527 
1 1 1    1   14    0 o  613.443   3.0520  3764.53   52.949  3764.53   52.949  3764.53   52.949  613.443   4.3162  613.443   4.3162 0.000000 0.000000 
1 1 1    1   14    1 o  286.127   1.6545  819.016   9.4625  825.697   13.186  811.922   13.587  287.331   2.2946  284.923   2.3843 2.408203 3.309072 
1 1 1    1   14    2 o  505.935   2.5565  2560.38   25.867  2575.52   36.763  2545.52   36.403  507.416   3.6226  504.453   3.6082 2.963440 5.112921 
1 1 1    1   14    3 o  163.462   1.5045  267.436   4.9067  270.376   6.7301  264.099   7.1689  164.423   2.0466  162.502   2.2058 1.921295 3.008982 
1 1 1    1   14    4 o  403.735   2.1917  1629.43   17.688  1659.19   25.499  1601.82   24.558  407.285   3.1303  400.185   3.0683 7.100800 4.383305 
1 1 1    1   14    5 o  226.253   1.4795  511.413   6.6897  498.650   9.2452  525.439   9.6919  223.294   2.0702  229.213   2.1142 -5.919098 2.958950 
1 1 1    1   14    6 o  340.812   1.9154  1161.71   13.056  1162.27   18.489  1161.16   18.438  340.893   2.7119  340.731   2.7057 0.1623230 3.830806 
1 1 1    1   14    7 o  265.300   1.7069  704.020   9.0470  705.969   12.515  701.887   13.093  265.685   2.3552  264.915   2.4712 0.7706604 3.413826 
1 1 1    1   14    8 o  620.096   3.3025  3847.59   40.928  3867.17   56.894  3826.59   58.922  621.737   4.5754  618.455   4.7636 3.281616 6.605052 
1 1 1    1   14    9 o  111.317   1.5150  123.945   3.3721  124.974   4.7299  122.881   4.8088  111.787   2.1156  110.847   2.1691 0.9400787 3.029994 
1 1 1    1   14   10 o  381.245   2.4495  1453.70   18.676  1446.60   26.225  1461.00   26.603  380.302   3.4480  382.189   3.4803 -1.886932 4.899080 
1 1 1    1   14   11 o  431.676   2.5625  1863.08   22.114  1889.84   31.816  1838.07   30.759  434.672   3.6597  428.679   3.5877 5.993225 5.124925 
1 1 1    1   14   12 o  237.322   1.8735  563.077   8.8908  552.454   12.427  574.216   12.725  235.030   2.6437  239.614   2.6553 -4.584229 3.747022 
1 1 1    1   14   13 o  630.381   3.2649  3974.76   41.158  4004.11   58.693  3946.37   57.732  632.670   4.6385  628.093   4.5958 4.576172 6.529724 
1 1 1    1   14   14 o  314.560   2.2330  989.443   14.040  995.384   20.224  983.915   19.508  315.471   3.2053  313.650   3.1098 1.821259 4.466009 
1 1 1    1   14   15 o  532.563   2.7832  2836.94   29.645  2833.30   41.864  2840.60   41.985  532.221   3.9329  532.906   3.9392 -0.6850586 5.566448 
1 1 1    1   14   16 f  449.721   2.3870  2022.84   21.469  2016.12   30.256  2029.65   30.469  448.970   3.3695  450.473   3.3819 -1.502747 4.773965 
1 1 1    1   14   17 o  224.046   1.6204  501.510   7.2298  507.303   10.763  496.746   9.7594  225.223   2.3895  222.869   2.1895 2.353958 3.240899 
1 1 1    1   14   18 o  365.657   1.9998  1337.14   14.624  1346.55   20.825  1327.99   20.541  366.926   2.8378  364.388   2.8186 2.538055 3.999678 
1 1 1    1   14   19 o  314.364   1.9471  988.445   12.242  981.980   17.354  994.847   17.271  313.341   2.7692  315.388   2.7380 -2.046844 3.894235 
1 1 1    1   14   20 o  315.950   1.8091  998.557   11.430  1012.62   16.099  984.261   16.231  318.194   2.5297  313.706   2.5870 4.488373 3.618266 
1 1 1    1   14   21 o  560.868   2.9160  3145.79   32.698  3191.95   46.991  3102.47   45.528  564.853   4.1596  556.883   4.0878 7.969910 5.832024 
1 1 1    1   14   22 o  505.445   2.5849  2555.42   26.100  2560.25   37.849  2551.03   36.040  505.897   3.7408  504.994   3.5684 0.9031677 5.169825 
1 1 1    1   14   23 o  356.908   1.9878  1274.31   14.175  1278.88   19.632  1269.33   20.488  357.578   2.7451  356.237   2.8757 1.341675 3.975557 
1 1 1    1   14   24 o  266.680   1.5616  710.784   8.3230  723.498   12.045  699.167   11.514  268.960   2.2392  264.400   2.1773 4.560089 3.123277 
1 1 1    1   14   25 o  126.034   1.8132  158.938   4.5685  161.425   6.3971  156.348   6.5265  127.041   2.5177  125.027   2.6101 2.014481 3.626476 
1 1 1    1   14   26 o  734.872   3.6006  5404.67   52.917  5428.96   75.230  5380.89   74.448  736.504   5.1072  733.239   5.0767 3.264343 7.201111 
1 1 1    1   14   27 o  424.200   2.4098  1798.54   20.391  1777.63   27.778  1822.96   30.029  421.536   3.2949  426.865   3.5174 -5.328766 4.819548 
1 1 1    1   14   28 o  206.351   1.3535  425.955   5.5847  432.587   7.8651  419.212   7.9312  207.971   1.8909  204.730   1.9370 3.241135 2.706922 
1 1 1    1   14   29 o  172.812   1.2138  298.479   4.1751  300.725   6.2275  296.645   5.6270  173.401   1.7957  172.223   1.6336 1.178040 2.427625 
1 1 1    1   14   30 o  224.464   1.3016  503.935   5.8432  505.460   8.2700  502.415   8.2572  224.803   1.8394  224.125   1.8421 0.6781006 2.603202 
1 1 1    1   14   31 o  152.478   1.2087  232.538   3.6852  238.967   5.2311  226.204   5.1925  154.571   1.6921  150.386   1.7264 4.185089 2.417402 
1 1 1    1   14   32 o  230.508   1.2858  531.431   5.9276  538.642   8.4307  524.381   8.3360  232.054   1.8165  228.962   1.8204 3.092636 2.571689 
1 1 1    1   14   33 f  121.651   1.0330  147.998   2.5130  150.347   3.5779  145.711   3.5305  122.603   1.4591  120.698   1.4625 1.905121 2.065933 
1 1 1    1   14   34 o  120.360   1.4039  144.832   3.2380  145.262   5.4243  144.594   4.0359  120.492   2.2509  120.229   1.6784 0.2630920 2.807804 
1 1 1    1   14   35 o  104.128   0.9254  108.404   1.9268  111.363   2.7568  105.577   2.6941  105.517   1.3063  102.740   1.3111 2.777672 1.850804 
1 1 1    1   14   36 o  109.596   0.9237  120.200   2.0230  121.616   2.8128  118.683   2.9116  110.266   1.2755  108.927   1.3365 1.339005 1.847454 
1 1 1    1   14   37 o  194.092   1.2399  377.808   4.7462  382.437   6.2354  371.431   7.3184  195.517   1.5946  192.666   1.8992 2.851486 2.479874 
1 1 1    1   14   38 o   99.705   1.0372  100.024   2.0025  101.798   2.5444   97.136   3.2457  100.879   1.2611   98.531   1.6471 2.348343 2.074429 
1 1 1    1   14   39 o  135.089   0.9469  182.673   2.5524  184.137   3.4998  181.010   3.7305  135.669   1.2898  134.508   1.3867 1.161118 1.893844 
1 1 1    1   14   40 o   43.781   1.4578   19.219   1.2708   18.870   1.8790   19.514   1.7252   43.411   2.1642   44.150   1.9538 -0.7390366 2.915651 
1 1 1    1   14   41 o   81.108   0.9204   65.786   1.4924   64.766   2.0727   66.883   2.1506   80.457   1.2881   81.760   1.3152 -1.303619 1.840890 
1 1 1    1   14   42 o   72.652   0.8982   52.813   1.3048   54.430   1.8527   51.222   1.8380   73.756   1.2559   71.549   1.2844 2.207008 1.796439 
1 1 1    1   14   43 o   37.917   1.2369   14.399   0.9365   15.479   1.3342   13.351   1.3147   39.319   1.6966   36.514   1.8003 2.805317 2.473763 
1 1 1    1   14   44 o   75.991   0.8178   57.668   1.2408   55.977   1.6967   59.612   1.8193   74.796   1.1342   77.185   1.1785 -2.388420 1.635677 
1 1 1    1   14   45 o   46.754   0.8994   21.892   0.8402   22.909   1.1864   20.869   1.1901   47.845   1.2399   45.663   1.3031 2.182159 1.798732 
1 1 1    1   14   46 o   18.925   1.8092   3.5869   0.6839   3.3543   0.9432   3.8448   0.9931   18.279   2.5800   19.571   2.5370 -1.292143 3.618401 
1 1 1    1   14   47 o   9.2283   2.4381   0.6389   0.6084   0.7547   0.8562   0.5207   0.8647   9.5573   3.4669   8.8992   3.4291 0.6581163 4.876295 
1 1 1    1   14   48 o   87.380   0.6718   76.396   1.1737   76.092   1.6387   76.717   1.6817   87.202   0.9396   87.558   0.9603 -0.3562546 1.343551 
1 1 1    1   14   49 o   42.626   0.7228   18.206   0.6153   18.575   0.8516   17.802   0.8898   43.080   0.9884   42.172   1.0550 0.9083862 1.445670 
1 1 1    1   14   50 o   95.358   0.6587   90.998   1.2555   90.603   1.7433   91.423   1.8097   95.145   0.9161   95.572   0.9468 -0.4269867 1.317474 
1 1 1    1   14   51 o   59.134   0.5826   35.000   0.6884   35.102   0.9546   34.889   0.9938   59.224   0.8059   59.043   0.8416 0.1818314 1.165216 
1 1 1    1   14   52 o   61.189   0.5661   37.472   0.6926   37.414   0.9669   37.533   0.9925   61.141   0.7907   61.237   0.8104 -0.9539032E-01 1.132241 
1 1 1    1   14   53 f   51.275   0.5309   26.332   0.5441   26.888   0.7603   25.749   0.7788   51.830   0.7335   50.720   0.7678 1.110905 1.061833 
1 1 1    1   14   54 o   48.780   0.6026   23.891   0.5712   23.555   0.9211   24.101   0.7282   48.493   0.9498   49.068   0.7420 -0.5754509 1.205246 
1 1 1    1   14   55 o   16.285   0.9630   2.6212   0.3069   2.4723   0.3905   2.8618   0.4963   15.695   1.2439   16.874   1.4705 -1.178839 1.926056 
1 1 1    1   14   56 o   31.412   0.4810   9.8256   0.2921   9.6711   0.3671   10.092   0.4820   31.083   0.5906   31.742   0.7593 -0.6587429 0.9619392 
1 1 1    1   14   57 o   26.288   0.7484   7.3463   0.2853   7.5483   0.3128   6.3480   0.6953   27.460   0.5696   25.116   1.3841 2.343317 1.496749 
1 1 1    1   14   58 f   27.747   0.3943   7.8175   0.2053   8.0334   0.2521   7.3923   0.3537   28.331   0.4449   27.164   0.6510 1.167349 0.7885003 
1 1 1    1   14   59 o   39.305   0.3210   15.465   0.2497   15.460   0.3299   15.472   0.3820   39.301   0.4197   39.310   0.4859 -0.9353638E-02 0.6420419 
1 1 1    1   14   60 o   21.956   0.6112   5.0286   0.2038   4.5639   0.4749   5.1336   0.2257   21.274   1.1162   22.638   0.4984 -1.364300 1.222404 
1 1 1    1   14   61 o   11.266   0.8769   1.1503   0.1793   1.6213   0.3550   0.9890   0.2078   12.631   1.4053   9.9000   1.0494 2.731133 1.753866 
1 1 1    1   14   62 o   11.968   0.7220   1.3936   0.1543   1.5680   0.3021   1.3320   0.1795   12.430   1.2152   11.506   0.7802 0.9237947 1.444057 
1 1 1    1   14   63 o   26.712   0.6275   7.1829   0.3344   7.5665   0.4944   6.8594   0.4540   27.362   0.9034   26.062   0.8710 1.300119 1.254924 
1 1 1    1   14   64 o   12.466   1.0963   1.6002   0.2723   1.7785   0.4053   1.4534   0.3677   13.095   1.5477   11.837   1.5532 1.258767 2.192667 
1 1 1    1   14   65 o   7.6754   1.5089   0.6621   0.2435   0.5264   0.3473   0.7932   0.3415   6.9325   2.2188   8.4184   2.0456 -1.485897 3.017813 
1 1 1    1   14   66 o   11.257   0.8219   1.3038   0.1842   1.2577   0.2469   1.3617   0.2765   11.047   1.1173   11.467   1.2057 -0.4199820 1.643820 
1 1 1    1   14   67 o   9.1017   0.8902   0.8763   0.1588   0.8382   0.2471   0.9032   0.2071   8.8830   1.3911   9.3204   1.1112 -0.4374018 1.780439 
1 1 1    1   14   68 o   5.8932   1.1720   0.3836   0.1429   0.4980   0.2255   0.3068   0.1848   6.5613   1.7035   5.2251   1.6099 1.336147 2.343910 
1 1 1    1   14   69 o   16.986   0.3848   2.9203   0.1305   3.1022   0.1905   2.7593   0.1792   17.482   0.5448   16.489   0.5435 0.9938145 0.7695211 
1 1 1    1   14   70 o   9.4095   0.5887   0.9175   0.1103   0.9781   0.1658   0.8694   0.1477   9.6753   0.8567   9.1437   0.8077 0.5316057 1.177409 
1 1 1    1   14   71 o   12.528   0.5523   1.7028   0.1240   1.7974   0.1488   1.4873   0.2246   13.252   0.5612   11.804   0.9513 1.448125 1.104527 
1 1 1    1   14   72 o   6.0106   0.7754   0.4105   0.0908   0.3863   0.1317   0.4325   0.1254   5.7499   1.1858   6.2712   0.9996 -0.5212989 1.550879 
1 1 1    1   14   73 o   2.8775   0.8699   0.0411   0.0882   0.0614   0.1344   0.0257   0.1168   3.0423   1.2848   2.7127   1.1732 0.3296044 1.739894 
1 1 1    1   14   74 o   2.5284   0.8037  -0.0156   0.0849  -0.0180   0.1244  -0.0135   0.1161   2.5563   1.1523   2.5004   1.1208 0.5585051E-01 1.607461 
1 1 1    1   14   75 o   7.8026   0.4797   0.6468   0.0742   0.6162   0.1108   0.6716   0.0998   7.6018   0.7290   8.0034   0.6237 -0.4015460 0.9593699 
1 1 1    1   14   76 o   6.3365   0.4955   0.4261   0.0628   0.4303   0.0895   0.4219   0.0881   6.3665   0.7028   6.3065   0.6986 0.5996418E-01 0.9910049 
1 1 1    1   14   77 o   2.3529   0.7112   0.0178   0.0593   0.0134   0.0873   0.0216   0.0809   2.3586   1.0169   2.3472   0.9945 0.1141143E-01 1.422426 
1 1 1    1   14   78 o   2.1728   0.6677  -0.0041   0.0563  -0.0569   0.0854   0.0366   0.0750   1.9444   0.9049   2.4011   0.9820 -0.4567453 1.335372 
1 1 1    1   14   79 o   3.0741   0.6786   0.1081   0.0475   0.0767   0.0729   0.1313   0.0626   2.7568   1.0106   3.3915   0.9059 -0.6346903 1.357183 
1 1 1    1   14   80 o   2.3627   0.6732   0.0357   0.0472   0.0586   0.0790   0.0229   0.0588   2.6247   1.0310   2.1008   0.8660 0.5239329 1.346429 
1 1 1    1   15    0 o  921.736   4.5118  8500.48  117.613  8500.48  117.613  8500.48  117.613  921.736   6.3806  921.736   6.3806 0.000000 0.000000 
1 1 1    1   15    1 o  869.971   4.2626  7572.84   74.160  7630.16  105.800  7517.48  103.979  873.203   6.0581  866.738   5.9983 6.465576 8.525296 
1 1 1    1   15    2 o  550.331   2.7616  3029.42   30.395  3016.75   42.793  3042.31   43.180  549.170   3.8961  551.492   3.9149 -2.321533 5.523222 
1 1 1    1   15    3 o  796.755   3.9208  6351.64   62.477  6376.88   88.719  6326.81   87.997  798.324   5.5566  795.186   5.5331 3.138062 7.841618 
1 1 1    1   15    4 o  279.467   2.2950  782.241   12.791  765.785   18.702  796.700   17.531  276.699   3.3796  282.234   3.1058 -5.534424 4.589946 
1 1 1    1   15    5 o  304.302   2.0027  925.337   12.149  916.481   16.498  935.829   17.958  302.714   2.7251  305.890   2.9354 -3.175476 4.005301 
1 1 1    1   15    6 o  861.242   4.2189  7421.93   72.668  7404.83  102.493  7439.21  103.046  860.246   5.9572  862.239   5.9755 -1.992981 8.437718 
1 1 1    1   15    7 o  692.795   3.4244  4801.13   47.444  4769.61   66.587  4833.64   67.616  690.486   4.8218  695.103   4.8637 -4.616821 6.848753 
1 1 1    1   15    8 o  290.771   2.2637  846.102   13.130  852.453   17.967  838.823   19.234  291.945   3.0772  289.598   3.3209 2.347198 4.527396 
1 1 1    1   15    9 o  333.737   1.8825  1113.91   12.565  1117.12   17.830  1110.74   17.710  334.215   2.6674  333.258   2.6571 0.9566040 3.764965 
1 1 1    1   15   10 o  322.014   1.8332  1037.04   11.806  1037.04   16.693  1037.04   16.700  322.013   2.5920  322.014   2.5930 -0.2441406E-03 3.666377 
1 1 1    1   15   11 o  445.373   2.7172  1983.77   24.153  1988.26   35.334  1979.82   33.092  445.843   3.9626  444.902   3.7190 0.9408875 5.434429 
1 1 1    1   15   12 o  475.023   2.4680  2255.08   23.399  2229.43   31.996  2284.57   34.306  472.124   3.3885  477.922   3.5890 -5.798248 4.935921 
1 1 1    1   15   13 o   88.937   1.7321   79.310   3.0670   76.724   4.5155   81.524   4.1789   87.588   2.5777   90.287   2.3142 -2.699203 3.464136 
1 1 1    1   15   14 o  420.180   2.7330  1763.42   22.870  1792.95   34.067  1739.19   30.857  423.374   4.0233  416.987   3.7000 6.386139 5.465994 
1 1 1    1   15   15 o  1125.46   6.1740 12679.39  138.691 12612.90  189.955 12755.30  202.969  1122.35   8.4624  1128.57   8.9923 -6.223755 12.34803 
1 1 1    1   15   16 o  788.587   4.3632  6223.00   68.718  6228.37   99.883  6218.18   94.689  788.894   6.3305  788.279   6.0061 0.6151123 8.726319 
1 1 1    1   15   17 o  169.005   1.7932  286.206   5.9342  282.985   9.3774  288.358   7.6640  168.208   2.7874  169.802   2.2567 -1.594086 3.586458 
1 1 1    1   15   18 o  332.577   1.8532  1105.33   12.318  1129.10   17.828  1083.62   17.040  335.995   2.6530  329.159   2.5884 6.835815 3.706479 
1 1 1    1   15   19 o  338.447   2.2429  1146.12   15.077  1142.53   22.677  1148.97   20.184  337.967   3.3550  338.927   2.9777 -0.9608154 4.485803 
1 1 1    1   15   20 o  414.612   2.2210  1719.43   18.416  1724.94   26.155  1714.01   25.936  415.271   3.1492  413.954   3.1327 1.317169 4.441958 
1 1 1    1   15   21 o  387.457   2.0024  1501.41   15.515  1512.27   22.111  1490.87   21.777  388.837   2.8432  386.076   2.8202 2.760590 4.004714 
1 1 1    1   15   22 f  521.195   2.7218  2717.40   28.370  2731.29   40.362  2703.84   39.886  522.510   3.8623  519.880   3.8361 2.630859 5.443611 
1 1 1    1   15   23 o  467.762   2.7927  2189.50   26.118  2248.08   36.900  2130.69   36.974  474.036   3.8921  461.487   4.0060 12.54865 5.585322 
1 1 1    1   15   24 o  454.201   2.3967  2063.72   21.771  2064.00   30.765  2063.43   30.813  454.232   3.3865  454.169   3.3923 0.6320190E-01 4.793336 
1 1 1    1   15   25 o  193.662   1.3964  375.065   5.4062  376.231   7.7644  373.967   7.5321  193.954   2.0016  193.370   1.9476 0.5837402 2.792765 
1 1 1    1   15   26 f  289.311   1.7864  837.175   10.315  836.547   14.132  837.890   15.089  289.197   2.4433  289.425   2.6068 -0.2274475 3.572822 
1 1 1    1   15   27 o  385.638   2.1664  1488.58   16.647  1497.25   22.628  1478.36   24.578  386.869   2.9245  384.407   3.1968 2.461945 4.332755 
1 1 1    1   15   28 o  133.662   1.4529  178.626   3.8770  177.580   5.3190  179.811   5.6631  133.246   1.9959  134.079   2.1119 -0.8330536 2.905798 
1 1 1    1   15   29 o   65.529   1.7772   42.974   2.3067   42.823   3.5118   43.089   3.0591   65.426   2.6838   65.632   2.3305 -0.2057419 3.554453 
1 1 1    1   15   30 o  193.152   1.2182  373.236   4.7028  370.880   6.7666  375.438   6.5408  192.561   1.7570  193.742   1.6880 -1.181076 2.436477 
1 1 1    1   15   31 o  376.232   2.0451  1415.61   15.362  1432.17   22.446  1401.02   21.071  378.293   2.9668  374.171   2.8156 4.122345 4.090167 
1 1 1    1   15   32 o  229.985   1.3324  529.105   6.1280  528.376   8.5980  529.858   8.7363  229.824   1.8706  230.145   1.8980 -0.3208923 2.664842 
1 1 1    1   15   33 o  138.835   1.0859  192.502   3.0097  188.144   4.1148  197.515   4.4136  137.149   1.5001  140.521   1.5704 -3.372559 2.171798 
1 1 1    1   15   34 o  212.150   1.2828  450.244   5.4426  448.280   7.6430  452.264   7.7520  211.681   1.8053  212.619   1.8230 -0.9377899 2.565619 
1 1 1    1   15   35 o  187.873   1.1946  353.188   4.4847  354.837   6.2181  351.400   6.4743  188.332   1.6508  187.414   1.7273 0.9180450 2.389287 
1 1 1    1   15   36 o  118.461   0.9301  140.310   2.2017  141.846   3.1861  138.906   3.0461  119.081   1.3378  117.841   1.2924 1.239349 1.860121 
1 1 1    1   15   37 o  104.783   0.8729  109.840   1.8292  110.827   2.5748  108.834   2.5991  105.258   1.2231  104.307   1.2459 0.9511490 1.745889 
1 1 1    1   15   38 o   51.649   0.9291   26.666   0.9592   27.327   1.3851   26.056   1.3296   52.264   1.3251   51.035   1.3027 1.229382 1.858169 
1 1 1    1   15   39 o   83.803   0.8051   70.449   1.3379   71.831   1.7892   68.696   2.0151   84.740   1.0557   82.866   1.2159 1.873619 1.610232 
1 1 1    1   15   40 o  127.988   0.8315  163.722   2.1251  161.146   2.9165  166.637   3.1029  126.917   1.1490  129.059   1.2021 -2.141609 1.662913 
1 1 1    1   15   41 o   19.075   2.6628   3.8361   0.9892   5.3963   1.4021   2.2899   1.3957   23.193   3.0226   14.958   4.3848 8.235025 5.325655 
1 1 1    1   15   42 o   49.773   1.0817   24.740   1.0755   23.511   1.4795   26.118   1.5662   48.465   1.5264   51.082   1.5330 -2.616501 2.163333 
1 1 1    1   15   43 o   98.838   0.8101   97.742   1.6013   97.326   2.2495   98.169   2.2801   98.625   1.1404   99.051   1.1510 -0.4253235 1.620279 
1 1 1    1   15   44 o  148.944   0.9395  221.991   2.7970  220.639   3.8864  223.442   4.0286  148.476   1.3088  149.412   1.3481 -0.9361572 1.878931 
1 1 1    1   15   45 f   92.061   0.7565   84.811   1.3926   84.978   1.9492   84.637   1.9902   92.154   1.0576   91.967   1.0820 0.1866837 1.513027 
1 1 1    1   15   46 o   29.671   1.2179   8.8254   0.7222   8.9732   1.0077   8.6693   1.0356   29.928   1.6835   29.414   1.7603 0.5137386 2.435740 
1 1 1    1   15   47 f   25.573   1.2790   6.5465   0.6537   6.3056   0.9041   6.8105   0.9463   25.081   1.8023   26.065   1.8153 -0.9843731 2.558038 
1 1 1    1   15   48 o   85.966   0.6892   74.034   1.1837   76.202   1.6530   71.753   1.6957   87.261   0.9472   84.671   1.0014 2.589706 1.378352 
1 1 1    1   15   49 o   52.466   0.6672   27.528   0.6997   28.174   1.0115   26.935   0.9690   53.055   0.9532   51.877   0.9339 1.178146 1.334472 
1 1 1    1   15   50 o   56.843   0.6168   32.315   0.7009   33.632   1.0058   31.072   0.9773   57.969   0.8676   55.718   0.8770 2.250530 1.233593 
1 1 1    1   15   51 o   35.514   0.7219   12.637   0.5123   12.859   0.7147   12.401   0.7348   35.837   0.9972   35.191   1.0440 0.6461792 1.443708 
1 1 1    1   15   52 o   17.223   1.2118   2.9898   0.4145   3.0699   0.5585   2.8915   0.6184   17.486   1.5970   16.960   1.8230 0.5257301 2.423609 
1 1 1    1   15   53 o   16.559   1.1688   2.7472   0.3852   2.6767   0.5170   2.8352   0.5776   16.324   1.5835   16.794   1.7197 -0.4698009 2.337653 
1 1 1    1   15   54 o   19.216   1.2372   3.5699   0.4440   4.1282   0.8084   3.3286   0.5314   20.230   1.9979   18.202   1.4597 2.027813 2.474346 
1 1 1    1   15   55 o   19.163   0.8772   3.7064   0.3317   3.8124   0.4386   3.5648   0.5070   19.492   1.1251   18.834   1.3460 0.6576366 1.754303 
1 1 1    1   15   56 o   45.395   0.4749   20.630   0.4310   21.221   0.6147   20.059   0.6046   46.034   0.6677   44.755   0.6755 1.278988 0.9497449 
1 1 1    1   15   57 o   39.533   0.4277   15.559   0.3280   15.280   0.4143   16.027   0.5371   39.068   0.5302   39.998   0.6713 -0.9300613 0.8554767 
1 1 1    1   15   58 o   18.411   0.5312   3.2192   0.1649   3.0763   0.1861   3.7391   0.3551   17.527   0.5310   19.296   0.9201 -1.768799 1.062322 
1 1 1    1   15   59 o   31.626   0.2959   10.110   0.1719   10.264   0.2066   9.7638   0.3098   32.028   0.3226   31.223   0.4962 0.8044434 0.5918068 
1 1 1    1   15   60 o   13.785   0.5464   1.9973   0.1332   2.1123   0.1580   1.7154   0.2474   14.517   0.5442   13.052   0.9477 1.464744 1.092842 
1 1 1    1   15   61 o   20.080   0.2468   4.1591   0.0909   4.3643   0.1101   3.7213   0.1608   20.884   0.2636   19.275   0.4172 1.608921 0.4935240 
1 1 1    1   15   62 o   9.3512   0.8524   0.7905   0.1432   1.1268   0.2893   0.6815   0.1647   10.496   1.3781   8.2060   1.0038 2.290481 1.704881 
1 1 1    1   15   63 o   22.298   0.4325   5.3685   0.1151   4.5484   0.3501   5.4679   0.1219   21.223   0.8249   23.372   0.2608 -2.149025 0.8650977 
1 1 1    1   15   64 o   4.5127   1.3579   0.0348   0.2152   0.0726   0.2964  -0.0072   0.3129   4.6052   1.9247   4.4202   1.9160 0.1850247 2.715797 
1 1 1    1   15   65 o   26.098   0.4743   6.9695   0.2435   7.5375   0.3254   6.2463   0.3672   27.350   0.5948   24.846   0.7388 2.503677 0.9485385 
1 1 1    1   15   66 o   3.9958   1.2165   0.0118   0.1783   0.0817   0.2414  -0.0722   0.2646   4.2080   1.7464   3.7836   1.6939 0.4244158 2.432968 
1 1 1    1   15   67 o   7.4155   1.1368   0.6218   0.1674   0.7542   0.2322   0.4782   0.2416   8.3981   1.3822   6.4329   1.8051 1.965133 2.273557 
1 1 1    1   15   68 o   4.9297   1.2069   0.2663   0.1451   0.2713   0.1965   0.2602   0.2150   4.9476   1.6713   4.9118   1.7416 0.3581953E-01 2.413828 
1 1 1    1   15   69 o   8.8334   0.7031   0.8049   0.1228   0.9798   0.1908   0.6814   0.1604   9.6350   0.9904   8.0317   0.9984 1.603312 1.406288 
1 1 1    1   15   70 o   12.226   0.4491   1.5326   0.1088   1.5542   0.1661   1.5164   0.1439   12.280   0.6764   12.172   0.5909 0.1073112 0.8981828 
1 1 1    1   15   71 o   3.5978   1.0135   0.1136   0.1101   0.1486   0.1595   0.0817   0.1522   3.8171   1.4722   3.3784   1.3933 0.4386802 2.026983 
1 1 1    1   15   72 o   8.2632   0.5450   0.7298   0.0900   0.7585   0.1282   0.7019   0.1265   8.4306   0.7603   8.0957   0.7810 0.3348989 1.089993 
1 1 1    1   15   73 o   3.0857   0.8890   0.0802   0.0864   0.0910   0.1258   0.0705   0.1188   3.1726   1.2812   2.9988   1.2328 0.1738107 1.777985 
1 1 1    1   15   74 o   3.8777   0.8745   0.1837   0.0785   0.1359   0.1148   0.2257   0.1076   3.4604   1.2680   4.2950   1.2046 -0.8345513 1.748958 
1 1 1    1   15   75 o   4.1381   0.7887   0.2112   0.0705   0.1288   0.1060   0.2765   0.0945   3.3787   1.2206   4.8975   0.9991 -1.518825 1.577370 
1 1 1    1   15   76 o   5.7878   0.5232   0.3581   0.0604   0.3533   0.0882   0.3624   0.0829   5.7362   0.7692   5.8393   0.7095 -0.1030121 1.046416 
1 1 1    1   15   77 o   3.7343   0.7399   0.1592   0.0573   0.2022   0.0887   0.1283   0.0751   4.1368   1.0660   3.3317   1.0266 0.8051252 1.479900 
1 1 1    1   15   78 o   4.4020   0.5887   0.2122   0.0493   0.2384   0.0775   0.1944   0.0639   4.6108   0.8726   4.1932   0.7904 0.4176016 1.177349 
1 1 1    1   15   79 o   2.3870   0.6389   0.0415   0.0459  -0.0135   0.0680   0.0877   0.0623   1.9426   0.8644   2.8314   0.9411 -0.8888702 1.277784 
1 1 1    1   16    0 o   67.300   2.4506   45.656   4.6386   45.656   4.6386   45.656   4.6386   67.300   3.4657   67.300   3.4657 0.000000 0.000000 
1 1 1    1   16    1 o  962.047   4.8112  9262.45   92.485  9260.56  133.717  9264.17  128.054  961.938   6.9504  962.157   6.6545 -0.2191162 9.622426 
1 1 1    1   16    2 o  975.206   5.0027  9514.38   97.113  9480.69  131.010  9555.47  144.684  973.328   6.7300  977.084   7.4039 -3.755127 10.00550 
1 1 1    1   16    3 o  272.353   1.5683  741.729   8.5422  749.018   12.176  734.663   11.987  273.671   2.2246  271.036   2.2114 2.635162 3.136698 
1 1 1    1   16    4 o  355.816   2.0719  1265.55   14.738  1244.08   20.490  1288.57   21.215  352.691   2.9047  358.942   2.9552 -6.250427 4.143786 
1 1 1    1   16    5 o  591.237   2.9478  3496.57   34.857  3501.50   49.360  3491.68   49.229  591.651   4.1714  590.821   4.1662 0.8300171 5.895567 
1 1 1    1   16    6 o  487.418   2.4710  2376.23   24.088  2377.59   34.102  2374.87   34.031  487.557   3.4972  487.279   3.4919 0.2785034 4.942061 
1 1 1    1   16    7 o  305.778   1.8028  935.213   11.019  938.559   15.340  931.646   15.838  306.344   2.5037  305.212   2.5945 1.131317 3.605595 
1 1 1    1   16    8 o  574.456   2.8702  3300.68   32.975  3319.30   46.910  3282.49   46.362  576.057   4.0716  572.854   4.0466 3.202209 5.740464 
1 1 1    1   16    9 o  278.824   1.9246  777.896   10.669  780.982   14.344  774.075   15.961  279.445   2.5665  278.203   2.8686 1.242218 3.849120 
1 1 1    1   16   10 o  200.520   1.4346  402.597   5.7267  396.886   8.4862  407.372   7.7599  199.212   2.1299  201.828   1.9224 -2.615952 2.869192 
1 1 1    1   16   11 o  247.151   1.6940  610.578   8.3688  601.826   11.612  620.037   12.072  245.309   2.3668  248.993   2.4241 -3.683151 3.387956 
1 1 1    1   16   12 o  657.851   3.4028  4329.46   44.770  4337.83   63.474  4321.17   63.156  658.483   4.8197  657.218   4.8048 1.265198 6.805553 
1 1 1    1   16   13 f   61.568   2.3008   37.843   2.8303   39.575   4.1149   36.289   3.8992   62.902   3.2709   60.234   3.2367 2.667561 4.601629 
1 1 1    1   16   14 o  794.732   4.1791  6321.14   66.361  6335.35   91.891  6305.65   95.936  795.678   5.7744  793.785   6.0429 1.893311 8.358252 
1 1 1    1   16   15 o  545.926   2.8534  2981.41   31.155  2976.64   43.991  2986.21   44.129  545.488   4.0322  546.365   4.0384 -0.8764038 5.706779 
1 1 1    1   16   16 o  439.987   2.3707  1931.55   20.691  1899.75   27.448  1973.39   31.489  435.810   3.1491  444.163   3.5447 -8.352600 4.741489 
1 1 1    1   16   17 f  401.836   2.2202  1615.30   17.828  1619.60   24.731  1610.65   25.724  402.395   3.0730  401.278   3.2053 1.117462 4.440413 
1 1 1    1   16   18 o  591.214   3.0713  3496.96   36.315  3484.64   51.139  3509.50   51.578  590.164   4.3326  592.263   4.3543 -2.099670 6.142574 
1 1 1    1   16   19 o  433.965   2.4454  1881.55   21.081  1903.36   31.801  1864.46   28.156  436.197   3.6453  431.733   3.2608 4.464752 4.890863 
1 1 1    1   16   20 o  447.722   2.5017  2005.20   22.400  2000.76   31.524  2009.73   31.836  447.222   3.5244  448.222   3.5514 -0.9999695 5.003378 
1 1 1    1   16   21 o  251.891   1.7040  634.487   8.5825  629.747   11.992  639.463   12.288  250.927   2.3896  252.855   2.4299 -1.927429 3.408001 
1 1 1    1   16   22 o  243.108   1.5070  591.015   7.3266  585.927   10.269  596.291   10.456  242.043   2.1213  244.174   2.1412 -2.131149 3.014072 
1 1 1    1   16   23 o  126.991   1.3709  161.121   3.4791  165.387   5.0409  157.240   4.8077  128.595   1.9600  125.388   1.9171 3.206909 2.741725 
1 1 1    1   16   24 o  281.205   1.9754  790.446   11.072  797.449   16.386  784.562   15.018  282.347   2.9017  280.063   2.6813 2.284210 3.950834 
1 1 1    1   16   25 o  329.279   2.1997  1084.10   14.430  1091.34   21.400  1078.07   19.542  330.280   3.2397  328.278   2.9764 2.002319 4.399348 
1 1 1    1   16   26 o  638.613   3.2876  4082.18   41.987  4107.12   59.788  4057.91   58.977  640.535   4.6670  636.691   4.6315 3.843628 6.575119 
1 1 1    1   16   27 o  439.550   2.5750  1930.33   22.444  1910.27   29.782  1956.71   34.144  436.931   3.4081  442.170   3.8609 -5.239746 5.149967 
1 1 1    1   16   28 o  314.002   1.9551  986.763   12.273  1000.25   17.189  972.742   17.529  316.193   2.7181  311.810   2.8109 4.382629 3.910171 
1 1 1    1   16   29 o  356.051   2.0543  1269.01   14.616  1279.78   20.290  1257.39   21.071  357.628   2.8367  354.474   2.9722 3.153320 4.108645 
1 1 1    1   16   30 o   62.580   1.7159   39.184   2.1476   39.184   3.0285   39.184   3.0460   62.580   2.4197   62.580   2.4337 0.3242493E-03 3.431876 
1 1 1    1   16   31 o   36.804   2.4995   13.562   1.8388   13.585   2.6472   13.539   2.5560   36.834   3.5934   36.773   3.4753 0.6085587E-01 4.999057 
1 1 1    1   16   32 o  121.296   1.1668  146.212   2.8091  154.688   4.2892  139.846   3.7173  124.353   1.7246  118.240   1.5719 6.112785 2.333524 
1 1 1    1   16   33 o   77.091   1.1972   59.437   1.8456   58.050   2.5884   60.872   2.6325   76.175   1.6990   78.006   1.6874 -1.830193 2.394498 
1 1 1    1   16   34 o   20.381   3.2587   4.3146   1.2984   4.8562   1.8944   3.8348   1.7831   21.594   4.5311   19.167   4.6845 2.426950 6.517325 
1 1 1    1   16   35 o  239.749   1.3921  575.172   6.6740  574.034   9.3603  576.348   9.5188  239.509   1.9541  239.989   1.9832 -0.4797363 2.784111 
1 1 1    1   16   36 o   60.983   1.0362   37.145   1.2628   38.917   1.8297   35.533   1.7449   62.369   1.4669   59.596   1.4640 2.772972 2.072405 
1 1 1    1   16   37 o  166.230   1.0093  276.224   3.3456  279.549   4.9374  273.401   4.5491  167.151   1.4769  165.309   1.3759 1.842285 2.018550 
1 1 1    1   16   38 o  136.878   0.8624  187.421   2.3607  188.848   3.3600  186.030   3.3174  137.393   1.2228  136.364   1.2164 1.028595 1.724754 
1 1 1    1   16   39 o   53.051   0.8430   28.182   0.8934   26.685   1.2657   29.668   1.2611   51.646   1.2254   54.456   1.1579 -2.810814 1.685925 
1 1 1    1   16   40 o  143.785   0.8516  206.794   2.4481  205.047   3.4085  208.655   3.5184  143.159   1.1904  144.411   1.2182 -1.252213 1.703285 
1 1 1    1   16   41 f  216.856   1.1338  470.703   4.9173  476.353   6.9979  465.193   6.9113  218.141   1.6040  215.570   1.6030 2.570389 2.267692 
1 1 1    1   16   42 o  103.145   0.7347  106.550   1.5079  107.558   2.0371  105.328   2.2426  103.688   0.9823  102.602   1.0928 1.085983 1.469449 
1 1 1    1   16   43 o   49.391   0.9876   24.416   0.9750   25.505   1.3881   23.356   1.3699   50.478   1.3749   48.303   1.4180 2.174877 1.975157 
1 1 1    1   16   44 o   34.206   1.2486   11.716   0.8539   12.164   1.2209   11.286   1.1947   34.846   1.7519   33.565   1.7797 1.281807 2.497292 
1 1 1    1   16   45 o   81.912   0.8293   67.232   1.3568   65.316   1.9527   69.020   1.8867   80.781   1.2086   83.044   1.1360 -2.263046 1.658679 
1 1 1    1   16   46 o   71.849   0.7525   51.657   1.0812   52.377   1.5401   50.958   1.5181   72.342   1.0645   71.355   1.0638 0.9866257 1.504900 
1 1 1    1   16   47 o   46.499   0.8343   21.629   0.7753   22.744   1.1126   20.576   1.0811   47.663   1.1671   45.334   1.1924 2.329605 1.668524 
1 1 1    1   16   48 o   52.645   0.7401   27.744   0.7792   27.863   1.1061   27.626   1.0979   52.757   1.0483   52.533   1.0450 0.2241592 1.480173 
1 1 1    1   16   49 o   60.267   0.6555   36.361   0.7896   36.511   1.0979   36.201   1.1365   60.397   0.9089   60.137   0.9449 0.2596436 1.311091 
1 1 1    1   16   50 o  100.681   0.8067  101.782   1.6163   98.781   2.3882  104.317   2.1955   99.299   1.2025  102.062   1.0756 -2.763107 1.613362 
1 1 1    1   16   51 o   52.145   0.6868   26.948   0.7041   25.779   0.9071   28.720   1.1169   50.743   0.8939   53.547   1.0429 -2.804604 1.373552 
1 1 1    1   16   52 o   28.179   0.8298   7.9655   0.4673   8.3207   0.6592   7.6068   0.6624   28.813   1.1439   27.546   1.2024 1.267128 1.659591 
1 1 1    1   16   53 f   65.238   0.6567   42.595   0.8344   42.818   1.3439   42.455   1.0644   65.364   1.0280   65.112   0.8174 0.2515869 1.313362 
1 1 1    1   16   54 o   37.824   0.5816   14.333   0.4399   14.267   0.6268   14.397   0.6176   37.737   0.8304   37.911   0.8146 -0.1734428 1.163267 
1 1 1    1   16   55 o   48.353   0.4721   23.413   0.4565   23.667   0.6453   23.158   0.6459   48.616   0.6637   48.090   0.6715 0.5263977 0.9441515 
1 1 1    1   16   56 o   63.812   0.5431   41.111   0.6775   42.338   0.8779   39.304   1.0654   65.013   0.6751   62.610   0.8508 2.403194 1.086152 
1 1 1    1   16   57 o   9.7608   1.2890   0.9713   0.2384   0.8606   0.3049   1.1455   0.3825   9.0651   1.7439   10.457   1.8988 -1.391462 2.578075 
1 1 1    1   16   58 o   7.2531   1.4284   0.5473   0.2118   0.5153   0.2734   0.5953   0.3347   6.9910   1.9044   7.5153   2.1295 -0.5243578 2.856838 
1 1 1    1   16   59 o   17.247   0.4414   2.9757   0.1056   2.9729   0.1139   2.9935   0.2826   17.235   0.3304   17.260   0.8185 -0.2460289E-01 0.8827064 
1 1 1    1   16   60 o   16.994   0.3966   3.0122   0.0972   3.0667   0.1061   2.7299   0.2417   17.505   0.3032   16.484   0.7331 1.021168 0.7932904 
1 1 1    1   16   61 o   14.658   0.3630   2.0637   0.0754   2.0274   0.0813   2.2860   0.2013   14.232   0.2857   15.083   0.6674 -0.8503733 0.7259834 
1 1 1    1   16   62 o   12.601   0.3427   1.6618   0.0657   1.7015   0.0728   1.4880   0.1523   13.037   0.2792   12.166   0.6259 0.8715582 0.6853191 
1 1 1    1   16   63 o   9.0564   0.7914   0.7851   0.1181   0.9321   0.2632   0.7480   0.1321   9.5058   1.3843   8.6069   0.7677 0.8989172 1.582889 
1 1 1    1   16   64 o   8.9369   1.1893   0.8646   0.2042   0.8347   0.2774   0.9000   0.3018   8.7802   1.6408   9.0936   1.7220 -0.3134375 2.378537 
1 1 1    1   16   65 o   11.483   0.9524   1.4382   0.2084   1.6725   0.2736   1.1142   0.3218   12.740   1.0738   10.227   1.5733 2.513313 1.904770 
1 1 1    1   16   66 o   5.0601   1.3235   0.2499   0.1785   0.2827   0.2410   0.2101   0.2656   5.2132   1.8445   4.9070   1.8986 0.3061461 2.646991 
1 1 1    1   16   67 o   14.011   0.6197   2.0383   0.1726   2.2122   0.2392   1.8493   0.2494   14.668   0.8152   13.354   0.9336 1.313801 1.239443 
1 1 1    1   16   68 o   7.4703   0.9891   0.6262   0.1428   0.6424   0.1890   0.6046   0.2180   7.7174   1.2247   7.2232   1.5536 0.4941316 1.978287 
1 1 1    1   16   69 o   12.130   0.5558   1.5360   0.1334   1.5890   0.1783   1.4686   0.2011   12.406   0.7185   11.854   0.8482 0.5523348 1.111594 
1 1 1    1   16   70 o   10.605   0.5670   1.1748   0.1159   1.1583   0.1453   1.2035   0.1919   10.571   0.6875   10.640   0.9019 -0.6925678E-01 1.134092 
1 1 1    1   16   71 o   5.6714   0.8926   0.3808   0.0987   0.4524   0.1469   0.3220   0.1332   6.1896   1.2306   5.1532   1.2934 1.036366 1.785260 
1 1 1    1   16   72 f   3.6398   0.9547   0.1540   0.0923   0.1632   0.1342   0.1458   0.1271   3.7120   1.3700   3.5676   1.3300 0.1444604 1.909338 
1 1 1    1   16   73 o   6.4037   0.6655   0.4672   0.0808   0.3742   0.1180   0.5496   0.1110   5.6579   1.0812   7.1495   0.7763 -1.491560 1.331003 
1 1 1    1   16   74 o   3.8490   0.8693   0.1792   0.0752   0.1948   0.1114   0.1661   0.1020   3.9801   1.2545   3.7178   1.2038 0.2623270 1.738688 
1 1 1    1   16   75 o   3.0659   0.8174   0.0964   0.0684   0.1015   0.0977   0.0915   0.0958   3.1138   1.1647   3.0179   1.1472 0.9583926E-01 1.634817 
1 1 1    1   16   76 o   3.3155   0.7489   0.1200   0.0588   0.1823   0.0868   0.0670   0.0800   3.9238   1.0747   2.7073   1.0432 1.216519 1.497766 
1 1 1    1   16   77 o   2.2876   0.6928   0.0092   0.0569   0.0413   0.0851  -0.0169   0.0766   2.5361   1.0430   2.0391   0.9121 0.4970698 1.385608 
1 1 1    1   16   78 o   2.7786   0.6882   0.0815   0.0484   0.0526   0.0732   0.1038   0.0644   2.5237   0.9923   3.0335   0.9537 -0.5097439 1.376347 
1 1 1    1   16   79 o   3.5424   0.5725   0.1354   0.0399   0.1893   0.0618   0.0969   0.0522   4.1442   0.7740   2.9406   0.8437 1.203601 1.144962 
1 1 1    1   17    0 o  275.118   1.5876  757.081   12.352  757.081   12.352  757.081   12.352  275.118   2.2451  275.118   2.2451 0.000000 0.000000 
1 1 1    1   17    1 o  282.242   1.6115  796.346   9.0939  809.487   13.057  783.966   12.673  284.502   2.2947  279.982   2.2632 4.520447 3.222995 
1 1 1    1   17    2 o  432.875   2.3826  1870.75   20.561  1833.76   27.860  1915.00   30.471  428.187   3.2532  437.563   3.4819 -9.376892 4.765173 
1 1 1    1   17    3 o  742.569   3.6608  5516.50   54.367  5504.01   76.690  5529.12   77.086  741.724   5.1697  743.414   5.1846 -1.689087 7.321591 
1 1 1    1   17    4 o  764.838   3.7656  5851.12   57.589  5788.85   80.426  5916.65   82.500  760.665   5.2866  769.010   5.3640 -8.345154 7.531296 
1 1 1    1   17    5 o  189.102   2.3520  357.177   8.8887  370.288   12.881  345.257   12.282  192.410   3.3472  185.793   3.3052 6.616867 4.704082 
1 1 1    1   17    6 o  254.041   2.1903  645.996   11.105  654.019   15.271  636.990   16.179  255.718   2.9859  252.364   3.2054 3.354065 4.380622 
1 1 1    1   17    7 o  632.683   3.1454  4004.10   39.799  4024.08   56.607  3984.57   55.967  634.244   4.4626  631.123   4.4339 3.120422 6.290830 
1 1 1    1   17    8 o  652.094   3.2324  4253.80   42.156  4240.10   59.367  4267.73   59.871  651.036   4.5594  653.152   4.5832 -2.116211 6.464856 
1 1 1    1   17    9 o  190.580   1.5528  363.461   5.9038  366.507   8.0877  359.987   8.6379  191.436   2.1124  189.724   2.2764 1.711731 3.105523 
1 1 1    1   17   10 o  197.651   1.5130  390.713   5.9797  391.543   8.3727  389.848   8.5430  197.865   2.1158  197.436   2.1635 0.4291077 3.026074 
1 1 1    1   17   11 o  538.000   2.7010  2895.32   29.062  2893.18   41.054  2897.48   41.147  537.800   3.8168  538.199   3.8226 -0.3988037 5.401908 
1 1 1    1   17   12 o  229.321   2.1790  526.500   9.9501  520.412   14.733  531.605   13.492  228.099   3.2296  230.544   2.9260 -2.444748 4.357972 
1 1 1    1   17   13 o  201.544   1.7636  408.515   6.9305  416.768   8.9115  395.885   11.025  204.137   2.1827  198.951   2.7707 5.186813 3.527201 
1 1 1    1   17   14 o  224.818   1.4454  505.180   6.4888  500.265   8.9108  510.728   9.4676  223.655   1.9921  225.980   2.0948 -2.325500 2.890765 
1 1 1    1   17   15 o  233.205   1.6001  544.499   7.4526  530.862   10.747  557.132   10.344  230.388   2.3324  236.022   2.1913 -5.633499 3.200246 
1 1 1    1   17   16 o  893.644   4.8184  7990.13   85.575  7945.60  114.605  8046.24  128.653  890.892   6.4321  896.396   7.1761 -5.503967 9.636806 
1 1 1    1   17   17 o  406.885   2.8119  1654.70   22.599  1646.39   29.678  1666.17   34.865  405.684   3.6578  408.087   4.2717 -2.402649 5.623761 
1 1 1    1   17   18 o  816.959   4.1841  6679.87   68.356  6630.21   95.810  6731.36   97.554  813.870   5.8861  820.047   5.9480 -6.176880 8.368111 
1 1 1    1   17   19 o  223.069   1.5728  497.506   6.9734  499.144   10.469  496.199   9.3496  223.398   2.3431  222.741   2.0988 0.6565704 3.145585 
1 1 1    1   17   20 o  563.253   2.8693  3174.08   32.288  3172.62   44.631  3175.67   46.769  563.125   3.9628  563.382   4.1508 -0.2573242 5.738687 
1 1 1    1   17   21 o  280.271   1.7753  785.602   9.9246  786.760   14.583  784.604   13.545  280.461   2.5999  280.080   2.4181 0.3804016 3.550577 
1 1 1    1   17   22 o   88.687   1.7327   78.694   3.0719   77.888   4.4005   79.460   4.2901   88.244   2.4934   89.131   2.4067 -0.8866653 3.465391 
1 1 1    1   17   23 f  101.716   1.5603  103.467   3.1732  102.859   4.4284  104.108   4.5493  101.409   2.1834  102.023   2.2295 -0.6136703 3.120604 
1 1 1    1   17   24 o  220.659   1.4813  487.235   6.5098  484.417   9.6440  489.593   8.8231  220.070   2.1911  221.247   1.9939 -1.176804 2.962563 
1 1 1    1   17   25 o  308.288   1.8488  950.690   11.385  949.581   15.702  951.917   16.530  308.101   2.5483  308.474   2.6793 -0.3732300 3.697577 
1 1 1    1   17   26 o   88.895   1.6991   79.313   2.9071   78.074   4.7985   80.031   3.6540   88.340   2.7159   89.449   2.0425 -1.108337 3.398219 
1 1 1    1   17   27 o  233.340   1.5834  545.123   7.3252  548.161   9.7517  541.190   11.097  234.092   2.0829  232.588   2.3855 1.504395 3.166886 
1 1 1    1   17   28 o  175.202   1.4554  306.360   5.0807  299.296   6.8587  314.949   7.5631  172.972   1.9826  177.433   2.1313 -4.460983 2.910855 
1 1 1    1   17   29 o  142.880   1.2288  204.186   3.5094  203.596   4.8766  204.820   5.0543  142.666   1.7091  143.094   1.7661 -0.4271088 2.457642 
1 1 1    1   17   30 o  133.174   1.6266  177.269   4.3291  181.982   6.2722  172.982   5.9826  134.862   2.3254  131.486   2.2750 3.375534 3.253164 
1 1 1    1   17   31 o  154.332   1.1357  238.262   3.5044  238.426   4.9007  238.090   5.0132  154.387   1.5872  154.277   1.6247 0.1099396 2.271302 
1 1 1    1   17   32 o   99.592   1.2427   99.459   2.4685  103.145   3.4079   95.390   3.5804  101.540   1.6781   97.644   1.8334 3.895760 2.485442 
1 1 1    1   17   33 o   71.442   1.1626   50.881   1.6551   53.082   2.4675   49.080   2.2316   72.841   1.6938   70.043   1.5930 2.798157 2.325182 
1 1 1    1   17   34 o   33.876   1.8325   11.510   1.2393   11.015   1.7808   11.975   1.7259   33.167   2.6845   34.585   2.4952 -1.417450 3.665012 
1 1 1    1   17   35 o  115.638   0.9116  133.685   2.1076  136.939   3.0312  130.639   2.9325  116.999   1.2954  114.277   1.2831 2.722450 1.823273 
1 1 1    1   17   36 o   97.505   0.9121   95.140   1.7770   95.737   2.4649   94.493   2.5642   97.825   1.2598   97.186   1.3192 0.6395416 1.824143 
1 1 1    1   17   37 o   60.828   0.9460   36.993   1.1502   37.721   1.6630   36.325   1.5925   61.401   1.3542   60.255   1.3214 1.145985 1.892099 
1 1 1    1   17   38 o  110.493   0.9144  122.136   2.0205  124.924   2.8744  119.412   2.8408  111.740   1.2862  109.246   1.3002 2.493790 1.828867 
1 1 1    1   17   39 o   93.340   0.7983   87.074   1.4891   89.444   2.1554   84.910   2.0598   94.553   1.1398   92.126   1.1179 2.426689 1.596506 
1 1 1    1   17   40 o  113.757   0.8145  129.475   1.8532  128.938   2.6165  130.016   2.6250  113.520   1.1525  113.993   1.1514 -0.4737015 1.629061 
1 1 1    1   17   41 o  160.819   0.9812  258.818   3.1556  261.766   4.4942  255.950   4.4319  161.722   1.3895  159.916   1.3857 1.806259 1.962348 
1 1 1    1   17   42 o  119.109   0.8065  141.920   1.9202  140.747   2.6675  143.182   2.7662  118.599   1.1246  119.618   1.1563 -1.019249 1.612967 
1 1 1    1   17   43 o   24.317   1.1600   5.9484   0.5496   6.0415   0.7050   5.8041   0.8775   24.565   1.4350   24.069   1.8230 0.4962978 2.320042 
1 1 1    1   17   44 o   55.580   0.9152   31.013   1.0144   32.751   1.4105   29.151   1.4599   57.201   1.2329   53.960   1.3528 3.240986 1.830324 
1 1 1    1   17   45 o   50.844   0.9332   25.883   0.9489   25.719   1.3388   26.048   1.3451   50.682   1.3207   51.005   1.3186 -0.3230133 1.866311 
1 1 1    1   17   46 o   41.464   1.0073   17.222   0.8352   17.641   1.1843   16.807   1.1781   41.966   1.4110   40.962   1.4380 1.004498 2.014688 
1 1 1    1   17   47 o  100.568   0.7981  101.267   1.6047  101.061   2.2984  101.463   2.2416  100.466   1.1439  100.669   1.1133 -0.2027893 1.596220 
1 1 1    1   17   48 o   56.260   0.7577   31.684   0.8525   31.218   1.1941   32.169   1.2174   55.838   1.0692   56.682   1.0739 -0.8440399 1.515411 
1 1 1    1   17   49 o   33.207   0.9809   11.051   0.6512   11.122   0.9350   10.984   0.9076   33.309   1.4035   33.105   1.3707 0.2044106 1.961793 
1 1 1    1   17   50 o   16.497   1.5956   2.7438   0.5253   2.9771   0.7480   2.5168   0.7379   17.194   2.1751   15.801   2.3351 1.393352 3.191226 
1 1 1    1   17   51 o   54.868   0.5795   30.122   0.6358   30.857   0.9129   29.431   0.8859   55.517   0.8221   54.219   0.8170 1.297466 1.159055 
1 1 1    1   17   52 o   18.303   1.1629   3.3681   0.4250   3.1262   0.5959   3.6187   0.6064   17.631   1.6899   18.975   1.5979 -1.343836 2.325734 
1 1 1    1   17   53 o   67.380   0.5520   45.486   0.7433   45.033   1.0690   45.909   1.0343   67.053   0.7971   67.707   0.7638 -0.6534958 1.103993 
1 1 1    1   17   54 o   21.803   0.8195   4.7733   0.3573   4.6863   0.5060   4.8598   0.5047   21.604   1.1710   22.002   1.1468 -0.3982067 1.639027 
1 1 1    1   17   55 o   5.1617   1.5989  -0.1115   0.3170  -0.2169   0.4391   0.0033   0.4581   4.8036   2.1651   5.5198   2.3534 -0.7161922 3.197860 
1 1 1    1   17   56 o   5.0381   1.4479  -0.1591   0.2800   0.3816   0.3813  -0.7925   0.4127   6.5329   2.3191   3.5433   1.7342 2.989611 2.895800 
1 1 1    1   17   57 o   11.384   1.0067   1.2800   0.2263   1.1252   0.2928   1.5096   0.3565   10.552   1.3872   12.216   1.4594 -1.663399 2.013462 
1 1 1    1   17   58 o   8.5779   1.2837   0.7876   0.2123   0.8476   0.2841   0.7119   0.3194   8.9879   1.6415   8.1679   1.9741 0.8200035 2.567423 
1 1 1    1   17   59 o   15.128   0.5517   2.2411   0.1562   2.1397   0.1880   2.4670   0.2806   14.602   0.6437   15.654   0.8962 -1.051888 1.103427 
1 1 1    1   17   60 o   12.205   0.5920   1.5207   0.1334   1.5556   0.1614   1.4455   0.2370   12.446   0.6485   11.963   0.9906 0.4823141 1.184003 
1 1 1    1   17   61 o   10.422   0.6647   1.1568   0.1278   1.2767   0.1584   0.9333   0.2162   11.263   0.7030   9.5812   1.1283 1.681428 1.329416 
1 1 1    1   17   62 f   19.129   0.1949   3.6697   0.0743   4.0380   0.1055   3.3070   0.1047   20.084   0.2627   18.174   0.2881 1.910538 0.3898887 
1 1 1    1   17   63 o   21.521   0.3120   4.6226   0.0831   4.6820   0.2542   4.6155   0.0880   21.567   0.5893   21.475   0.2049 0.9162140E-01 0.6239139 
1 1 1    1   17   64 o   4.5715   1.1352   0.1597   0.1136   0.3204   0.2352   0.1107   0.1298   5.5134   1.8285   3.6295   1.3457 1.883858 2.270322 
1 1 1    1   17   65 o   8.6897   1.3178   0.8836   0.2111   0.9402   0.2548   0.7594   0.3772   9.4294   1.3509   7.9500   2.2631 1.479371 2.635657 
1 1 1    1   17   66 o   8.0270   1.0945   0.7141   0.1682   0.6565   0.2222   0.7913   0.2573   7.6676   1.5028   8.3864   1.5916 -0.7187877 2.188937 
1 1 1    1   17   67 o   6.2320   1.2108   0.4504   0.1601   0.3115   0.2178   0.6137   0.2361   5.2226   1.7594   7.2415   1.6639 -2.018968 2.421573 
1 1 1    1   17   68 o   10.655   0.6949   1.2149   0.1459   1.3382   0.1979   1.0682   0.2159   11.315   0.8747   9.9961   1.0801 1.318605 1.389852 
1 1 1    1   17   69 o   9.5073   0.6691   0.9667   0.1255   1.0027   0.1669   0.9196   0.1905   9.7650   0.8544   9.2496   1.0299 0.5154114 1.338199 
1 1 1    1   17   70 o   4.0157   1.0590   0.1803   0.1170   0.2288   0.1539   0.1140   0.1800   4.3486   1.4790   3.6827   1.5163 0.6658394 2.118093 
1 1 1    1   17   71 o   3.9093   1.0098   0.1878   0.1030   0.2025   0.1345   0.1671   0.1600   4.0258   1.3824   3.7929   1.4723 0.2328479 2.019574 
1 1 1    1   17   72 o   3.2112   0.9232   0.0844   0.0976   0.1470   0.1280  -0.0027   0.1509   3.5790   1.3345   2.8434   1.2759 0.7356322 1.846335 
1 1 1    1   17   73 o   5.7049   0.6948   0.3705   0.0767   0.3441   0.1133   0.3929   0.1042   5.4183   1.0837   5.9915   0.8699 -0.5732050 1.389686 
1 1 1    1   17   74 o   6.2660   0.5420   0.4212   0.0678   0.4237   0.0994   0.4191   0.0926   6.2683   0.7930   6.2638   0.7392 0.4484653E-02 1.084048 
1 1 1    1   17   75 o   5.9769   0.4853   0.3753   0.0578   0.4118   0.0867   0.3461   0.0774   6.2319   0.6957   5.7218   0.6768 0.5101614 0.9705889 
1 1 1    1   17   76 o   5.3411   0.4789   0.3046   0.0506   0.2693   0.0741   0.3353   0.0692   5.0219   0.7374   5.6604   0.6113 -0.6385069 0.9578114 
1 1 1    1   17   77 o   2.2307   0.6599   0.0165   0.0514  -0.0283   0.0776   0.0516   0.0687   1.9866   0.9018   2.4748   0.9636 -0.4882236 1.319785 
1 1 1    1   17   78 o   4.2908   0.5091   0.2038   0.0412   0.1724   0.0638   0.2263   0.0539   3.9209   0.8379   4.6607   0.5785 -0.7397828 1.018213 
1 1 1    1   18    0 o  424.071   2.3900  1798.91   28.662  1798.91   28.662  1798.91   28.662  424.071   3.3799  424.071   3.3799 0.000000 0.000000 
1 1 1    1   18    1 o  543.831   2.7318  2958.25   29.711  2943.54   41.790  2973.30   42.250  542.464   3.8518  545.198   3.8748 -2.734314 5.463548 
1 1 1    1   18    2 o  197.195   1.7096  388.501   6.7185  393.564   9.9585  384.273   9.1020  198.372   2.5101  196.018   2.3217 2.353668 3.419189 
1 1 1    1   18    3 o  330.078   2.1010  1089.84   13.849  1087.23   20.128  1092.19   19.085  329.700   3.0525  330.456   2.8877 -0.7554932 4.201956 
1 1 1    1   18    4 o  586.412   2.9292  3439.87   34.354  3424.18   48.350  3455.86   48.820  585.063   4.1320  587.761   4.1531 -2.698914 5.858470 
1 1 1    1   18    5 o  383.547   2.2568  1471.45   17.286  1470.53   25.142  1472.28   23.804  383.431   3.2785  383.664   3.1022 -0.2321472 4.513578 
1 1 1    1   18    6 o  240.166   1.9262  577.324   9.2154  581.914   12.515  571.888   13.620  241.211   2.5942  239.121   2.8479 2.090439 3.852357 
1 1 1    1   18    7 o  146.933   1.7968  215.416   5.2562  221.079   7.8591  210.832   7.0701  148.676   2.6430  145.191   2.4348 3.484695 3.593558 
1 1 1    1   18    8 o  307.973   1.7118  948.603   10.544  947.308   14.903  949.900   14.920  307.763   2.4212  308.184   2.4206 -0.4207764 3.423644 
1 1 1    1   18    9 o  118.256   1.8302  138.835   4.0980  143.052   7.0895  136.719   5.0220  119.592   2.9640  116.920   2.1476 2.671455 3.660302 
1 1 1    1   18   10 o  159.491   1.5781  254.684   5.0114  257.483   6.7939  251.344   7.4221  160.454   2.1171  158.528   2.3409 1.926102 3.156270 
1 1 1    1   18   11 o  268.426   1.9192  720.568   10.302  726.135   14.712  715.212   14.431  269.443   2.7300  267.410   2.6983 2.033661 3.838481 
1 1 1    1   18   12 o  240.864   1.8737  580.307   9.0250  592.169   12.771  568.473   12.756  243.323   2.6243  238.404   2.6752 4.918884 3.747487 
1 1 1    1   18   13 o  261.252   1.5435  682.303   8.0625  695.172   11.574  670.172   11.238  263.644   2.1951  258.861   2.1706 4.783600 3.087014 
1 1 1    1   18   14 o  838.834   4.1100  7042.33   68.947  7001.91   96.829  7083.90   98.196  836.395   5.7885  841.272   5.8362 -4.876404 8.219925 
1 1 1    1   18   15 o  582.160   3.4932  3394.49   40.154  3411.11   52.811  3371.71   61.819  583.883   4.5224  580.437   5.3252 3.445435 6.986402 
1 1 1    1   18   16 o  190.225   1.3921  361.905   5.2961  364.176   7.4816  359.625   7.4980  190.824   1.9603  189.627   1.9770 1.196396 2.784173 
1 1 1    1   18   17 o  533.541   2.7355  2848.31   29.169  2837.58   42.009  2858.30   40.532  532.565   3.9440  534.516   3.7915 -1.950989 5.470904 
1 1 1    1   18   18 o  587.142   3.0650  3446.63   35.790  3475.47   53.628  3423.47   48.058  589.337   4.5498  584.947   4.1079 4.390198 6.129924 
1 1 1    1   18   19 o  349.185   2.3613  1217.68   16.429  1243.06   24.426  1196.71   22.200  352.497   3.4647  345.873   3.2093 6.623871 4.722697 
1 1 1    1   18   20 o  366.868   2.1100  1346.37   15.481  1344.73   21.845  1348.02   21.943  366.644   2.9791  367.092   2.9887 -0.4479370 4.219914 
1 1 1    1   18   21 o  406.694   2.4125  1654.57   19.621  1669.30   28.017  1640.40   27.486  408.469   3.4296  404.920   3.3940 3.549286 4.825028 
1 1 1    1   18   22 o  848.109   5.1201  7213.78   86.244  7238.40  115.473  7182.71  129.696  849.871   6.7936  846.347   7.6621 3.523804 10.24014 
1 1 1    1   18   23 o  101.254   1.6530  102.274   3.3423  107.603   4.8961   97.622   4.5739  103.717   2.3603   98.790   2.3149 4.926750 3.306066 
1 1 1    1   18   24 o  259.369   1.7815  673.484   9.1988  667.447   13.647  678.511   12.453  258.298   2.6418  260.439   2.3907 -2.141693 3.562940 
1 1 1    1   18   25 o  113.302   1.4936  128.469   3.3829  124.129   4.7949  132.770   4.7735  111.396   2.1522  115.209   2.0717 -3.813545 2.987282 
1 1 1    1   18   26 o  170.920   1.4583  292.216   4.9774  291.832   6.8504  292.646   7.2444  170.802   2.0054  171.037   2.1178 -0.2348328 2.916586 
1 1 1    1   18   27 o   85.237   1.4811   72.649   2.5241   70.309   3.5301   75.096   3.6105   83.833   2.1054   86.640   2.0836 -2.807022 2.962143 
1 1 1    1   18   28 o  287.644   1.8098  828.201   10.401  833.837   14.413  822.076   15.025  288.670   2.4964  286.618   2.6210 2.052368 3.619637 
1 1 1    1   18   29 o   91.468   1.4488   82.933   2.6219   78.788   3.4290   88.767   4.0683   88.744   1.9320   94.191   2.1596 -5.447701 2.897647 
1 1 1    1   18   30 o  140.822   1.0180  198.176   2.8657  205.120   4.1283  191.720   3.9810  143.200   1.4415  138.444   1.4378 4.756302 2.035923 
1 1 1    1   18   31 o   55.156   1.3519   30.327   1.4873   31.912   2.2037   29.000   2.0156   56.474   1.9511   53.837   1.8719 2.636925 2.703835 
1 1 1    1   18   32 o   53.587   1.3044   28.655   1.3920   29.541   2.0791   27.935   1.8740   54.335   1.9133   52.839   1.7733 1.495552 2.608708 
1 1 1    1   18   33 o   39.543   1.7283   16.011   1.3178   14.180   2.0989   17.202   1.6931   37.628   2.7890   41.458   2.0419 -3.830341 3.456612 
1 1 1    1   18   34 o  176.072   1.1049  310.290   3.8859  312.220   5.3688  308.167   5.6315  176.650   1.5196  175.494   1.6045 1.155823 2.209874 
1 1 1    1   18   35 f   24.189   2.1408   5.7780   1.0267   6.9469   1.5556   4.8757   1.3667   26.326   2.9545   22.052   3.0988 4.273586 4.281581 
1 1 1    1   18   36 o   16.183   2.9643   2.6250   0.9869   3.7527   1.4968   1.7577   1.3127   18.960   4.0646   13.406   4.3160 5.554275 5.928700 
1 1 1    1   18   37 o   42.792   1.1652   18.289   0.9961   19.168   1.4516   17.507   1.3693   43.762   1.6585   41.823   1.6370 1.939201 2.330338 
1 1 1    1   18   38 o   70.977   0.8954   50.427   1.2606   50.566   1.6803   50.249   1.9067   71.091   1.1818   70.863   1.3454 0.2285919 1.790714 
1 1 1    1   18   39 o  114.855   0.8750  132.007   2.0099  131.557   2.8575  132.448   2.8276  114.661   1.2461  115.049   1.2288 -0.3885193 1.750081 
1 1 1    1   18   40 o  128.788   0.8715  165.828   2.2423  162.990   3.0875  168.996   3.2617  127.625   1.2096  129.952   1.2550 -2.327026 1.743008 
1 1 1    1   18   41 o   71.667   0.8094   51.401   1.1410   51.427   1.4851   51.364   1.7827   71.693   1.0357   71.640   1.2442 0.5273438E-01 1.618871 
1 1 1    1   18   42 o   60.217   0.7468   36.415   0.8925   37.447   1.2005   35.139   1.3345   61.177   0.9812   59.257   1.1261 1.920025 1.493569 
1 1 1    1   18   43 o  132.415   0.8761  175.484   2.3196  176.656   3.3228  174.369   3.2396  132.845   1.2506  131.985   1.2273 0.8604736 1.752196 
1 1 1    1   18   44 o   14.321   1.9453   2.1085   0.5266   2.0240   0.6743   2.2407   0.8433   13.983   2.5014   14.660   2.9799 -0.6767845 3.890604 
1 1 1    1   18   45 o   99.522   0.7067   99.254   1.3959  100.171   1.8670   98.092   2.1021  100.049   0.9331   98.995   1.0617 1.053726 1.413441 
1 1 1    1   18   46 o   75.852   0.7722   57.638   1.1704   58.603   1.6286   56.606   1.6831   76.511   1.0643   75.192   1.1192 1.319565 1.544468 
1 1 1    1   18   47 o   26.035   1.4101   6.7915   0.7304   6.6533   0.9793   6.9648   1.0964   25.743   1.9021   26.328   2.0821 -0.5854034 2.820114 
1 1 1    1   18   48 o   10.105   2.5573   0.8841   0.6617   1.0822   0.8811   0.6280   1.0019   10.611   3.5388   9.5996   3.6928 1.011098 5.114656 
1 1 1    1   18   49 o   61.323   0.6527   37.650   0.8004   37.534   1.1232   37.769   1.1408   61.228   0.9172   61.418   0.9287 -0.1899109 1.305328 
1 1 1    1   18   50 o   62.783   0.6143   39.436   0.7709   38.631   1.0680   40.311   1.1140   62.115   0.8597   63.450   0.8778 -1.334503 1.228652 
1 1 1    1   18   51 o   35.184   0.7484   12.407   0.5265   12.681   0.7458   12.134   0.7435   35.572   1.0482   34.795   1.0684 0.7776375 1.496777 
1 1 1    1   18   52 o   21.022   1.1460   4.4080   0.4747   4.6733   0.7467   4.2280   0.6150   21.538   1.7334   20.505   1.4996 1.033047 2.292050 
1 1 1    1   18   53 o   22.698   0.8644   5.1722   0.3923   5.3180   0.5613   5.0331   0.5485   23.011   1.2197   22.386   1.2250 0.6252174 1.728719 
1 1 1    1   18   54 o   47.649   0.4933   22.741   0.4701   23.272   0.6665   22.216   0.6631   48.203   0.6913   47.094   0.7040 1.108292 0.9866573 
1 1 1    1   18   55 o   45.147   0.5708   20.497   0.4953   20.646   0.6212   20.237   0.8206   45.391   0.6843   44.903   0.9138 0.4875221 1.141634 
1 1 1    1   18   56 o   23.376   0.5979   5.4854   0.2795   5.5086   0.3946   5.4620   0.3961   23.426   0.8422   23.327   0.8490 0.9992218E-01 1.195865 
1 1 1    1   18   57 o   23.329   0.5270   5.4726   0.2452   5.6189   0.3371   5.3083   0.3573   23.664   0.7122   22.994   0.7769 0.6707840 1.053969 
1 1 1    1   18   58 o   26.052   0.4228   6.8101   0.2195   6.8503   0.2986   6.7628   0.3238   26.139   0.5712   25.965   0.6235 0.1739025 0.8455914 
1 1 1    1   18   59 o   31.735   0.2986   10.174   0.1817   10.400   0.2280   9.7816   0.3007   32.229   0.3537   31.241   0.4812 0.9887428 0.5972132 
1 1 1    1   18   60 o   5.4631   1.1934   0.2847   0.1677   0.5110   0.2229  -0.0110   0.2547   6.9002   1.6374   4.0260   1.7367 2.874196 2.386843 
1 1 1    1   18   61 o   24.316   0.2453   5.9225   0.1109   5.9212   0.1341   5.9255   0.1973   24.320   0.2756   24.313   0.4057 0.6973267E-02 0.4905069 
1 1 1    1   18   62 o   15.110   0.6479   2.5645   0.1496   1.9347   0.3272   2.7310   0.1682   13.733   1.1912   16.487   0.5102 -2.753358 1.295845 
1 1 1    1   18   63 o   4.7400   1.1760   0.1494   0.1371   0.3933   0.2458   0.0392   0.1652   6.0125   1.8578   3.4675   1.4423 2.544921 2.351928 
1 1 1    1   18   64 o   14.291   0.4264   2.1765   0.0745   1.9237   0.2226   2.2085   0.0791   13.737   0.8101   14.845   0.2664 -1.108569 0.8527544 
1 1 1    1   18   65 o   3.8962   1.0774   0.0983   0.1304  -0.0439   0.2026   0.1988   0.1704   3.3616   1.4943   4.4308   1.5524 -1.069207 2.154721 
1 1 1    1   18   66 o   17.016   0.5085   2.9849   0.1705   3.0994   0.2255   2.8320   0.2605   17.438   0.6466   16.595   0.7850 0.8433037 1.016996 
1 1 1    1   18   67 f   10.706   0.7412   1.2050   0.1549   1.1633   0.1973   1.2719   0.2501   10.530   0.9369   10.883   1.1489 -0.3526278 1.482478 
1 1 1    1   18   68 o   3.4972   1.0527   0.0358   0.1337   0.1243   0.1835  -0.0644   0.1952   3.8751   1.5546   3.1193   1.4197 0.7557447 2.105335 
1 1 1    1   18   69 o   8.4237   0.6756   0.7641   0.1136   0.7576   0.1556   0.7715   0.1662   8.4038   0.9257   8.4436   0.9842 -0.3982735E-01 1.351159 
1 1 1    1   18   70 o   2.9280   0.9287  -0.0420   0.1171  -0.1575   0.1607   0.0887   0.1709   2.4240   1.1617   3.4321   1.4492 -1.008149 1.857344 
1 1 1    1   18   71 o   3.1503   0.9162   0.0826   0.0929   0.0794   0.1312   0.0859   0.1314   3.1301   1.2927   3.1705   1.2988 -0.4034853E-01 1.832453 
1 1 1    1   18   72 o   3.3665   0.9055   0.1089   0.0877   0.0409   0.1190   0.1898   0.1297   2.8163   1.2000   3.9167   1.3563 -1.100373 1.810905 
1 1 1    1   18   73 o   6.2980   0.5802   0.4305   0.0727   0.3836   0.1023   0.4785   0.1035   5.9243   0.8633   6.6717   0.7754 -0.7473540 1.160419 
1 1 1    1   18   74 o   3.8935   0.7677   0.1782   0.0655   0.2516   0.0935   0.1073   0.0918   4.6446   1.0334   3.1423   1.1356 1.502289 1.535427 
1 1 1    1   18   75 o   3.0701   0.7498   0.1031   0.0579   0.0628   0.0860   0.1365   0.0784   2.7156   1.0730   3.4246   1.0475 -0.7089803 1.499506 
1 1 1    1   18   76 o   2.5732   0.7037   0.0533   0.0543   0.0048   0.0825   0.0905   0.0721   2.2493   0.9794   2.8972   1.0107 -0.6479156 1.407350 
1 1 1    1   18   77 o   2.9608   0.6810   0.0982   0.0473   0.0709   0.0718   0.1190   0.0627   2.6914   1.0005   3.2301   0.9242 -0.5387433 1.362048 
1 1 1    1   18   78 o   6.9619   0.3738   0.4301   0.0463   0.3569   0.0528   0.6724   0.0961   5.9011   0.4476   8.0227   0.5988 -2.121625 0.7476181 
1 1 1    1   19    0 o  649.943   3.2295  4225.98   59.362  4225.98   59.362  4225.98   59.362  649.943   4.5672  649.943   4.5672 0.000000 0.000000 
1 1 1    1   19    1 o  326.765   1.7895  1067.32   11.690  1048.91   16.243  1087.10   16.837  323.844   2.5078  329.686   2.5534 -5.842163 3.578962 
1 1 1    1   19    2 o  402.895   2.1492  1623.99   17.308  1611.56   24.840  1635.72   24.131  401.394   3.0942  404.396   2.9836 -3.001648 4.298340 
1 1 1    1   19    3 o  144.385   1.5171  208.449   4.3801  210.743   6.2694  206.261   6.1221  145.161   2.1594  143.610   2.1315 1.551773 3.034236 
1 1 1    1   19    4 o  261.886   1.7261  685.302   8.9793  691.396   13.539  680.518   11.997  262.922   2.5748  260.850   2.2997 2.072144 3.452256 
1 1 1    1   19    5 o  109.937   2.0443  120.888   4.4939  117.728   6.3359  124.087   6.3751  108.491   2.9200  111.383   2.8618 -2.892021 4.088558 
1 1 1    1   19    6 o  286.617   1.6367  821.603   9.3822  822.959   13.303  820.261   13.234  286.853   2.3188  286.382   2.3105 0.4704285 3.273452 
1 1 1    1   19    7 o  129.706   1.7917  168.570   4.6167  165.523   6.9098  171.027   6.2049  128.643   2.6857  130.767   2.3725 -2.123962 3.583490 
1 1 1    1   19    8 o  413.420   2.2601  1704.96   18.530  1744.81   28.233  1674.79   24.561  417.646   3.3800  409.193   3.0012 8.452576 4.520118 
1 1 1    1   19    9 o  253.530   1.5230  642.848   7.7227  641.245   10.903  644.462   10.940  253.212   2.1529  253.847   2.1549 -0.6343536 3.046083 
1 1 1    1   19   10 o  512.115   2.5837  2623.55   26.463  2626.79   37.494  2620.34   37.354  512.430   3.6584  511.800   3.6493 0.6296082 5.167378 
1 1 1    1   19   11 o  405.960   2.7762  1649.56   22.355  1655.27   29.792  1642.20   33.819  406.776   3.6620  405.144   4.1737 1.631744 5.552440 
1 1 1    1   19   12 o  413.578   2.2540  1709.62   18.533  1698.84   24.855  1723.12   27.814  412.117   3.0155  415.040   3.3508 -2.922607 4.507904 
1 1 1    1   19   13 o   38.427   3.8411   15.037   2.8249   18.897   4.0909   11.519   3.9056   43.457   4.7068   33.398   6.0713 10.05930 7.682161 
1 1 1    1   19   14 o  268.621   2.0161  721.582   10.630  722.628   16.729  720.873   13.767  268.778   3.1120  268.464   2.5640 0.3140259 4.032180 
1 1 1    1   19   15 o  323.063   2.0173  1043.86   13.033  1052.33   18.571  1035.63   18.296  324.355   2.8627  321.771   2.8431 2.583954 4.034620 
1 1 1    1   19   16 o  186.727   1.8133  347.010   6.6988  360.220   10.341  337.460   8.7930  189.771   2.7247  183.683   2.3935 6.087799 3.626685 
1 1 1    1   19   17 o  395.533   2.2414  1564.91   17.730  1553.79   24.901  1576.34   25.251  394.109   3.1591  396.957   3.1806 -2.848206 4.482867 
1 1 1    1   19   18 f  323.060   2.2170  1043.81   13.820  1045.16   22.773  1043.03   17.389  323.208   3.5230  322.912   2.6925 0.2965698 4.434059 
1 1 1    1   19   19 f  388.569   2.1979  1510.47   17.080  1504.70   24.074  1516.32   24.237  387.822   3.1038  389.316   3.1128 -1.494080 4.395752 
1 1 1    1   19   20 o  362.959   2.0764  1317.92   15.073  1314.03   21.259  1321.86   21.373  362.420   2.9329  363.498   2.9400 -1.077301 4.152758 
1 1 1    1   19   21 o  374.388   2.4350  1401.87   18.178  1411.07   26.809  1394.05   24.731  375.516   3.5697  373.261   3.3128 2.254364 4.870048 
1 1 1    1   19   22 o  226.146   1.5657  509.518   7.0146  497.273   9.2522  526.072   10.757  222.968   2.0748  229.325   2.3454 -6.357574 3.131418 
1 1 1    1   19   23 o  145.979   1.2831  213.001   3.7394  210.814   5.1230  215.495   5.4706  145.178   1.7644  146.780   1.8635 -1.601288 2.566283 
1 1 1    1   19   24 o   86.002   1.5674   73.991   2.6959   73.549   3.8019   74.438   3.8234   85.743   2.2170   86.260   2.2162 -0.5170517 3.134770 
1 1 1    1   19   25 o  185.789   1.3599  345.368   5.0465  343.862   7.3173  346.734   6.9691  185.401   1.9734  186.177   1.8716 -0.7759399 2.719771 
1 1 1    1   19   26 o   57.969   1.8618   33.563   2.1553   31.083   2.9826   36.273   3.1178   55.731   2.6759   60.207   2.5893 -4.475513 3.723540 
1 1 1    1   19   27 o  137.852   1.4090  188.965   3.7871  185.096   4.8204  195.203   6.1212  136.027   1.7719  139.678   2.1912 -3.651581 2.817941 
1 1 1    1   19   28 o  184.953   1.3615  342.545   5.0301  349.556   6.9857  334.994   7.2490  186.923   1.8686  182.982   1.9808 3.940079 2.723089 
1 1 1    1   19   29 o  107.272   1.3243  115.108   2.7764  115.016   3.5654  115.249   4.4253  107.224   1.6626  107.321   2.0617 -0.9677887E-01 2.648577 
1 1 1    1   19   30 o  119.371   1.1242  142.555   2.6838  142.786   3.7841  142.321   3.8069  119.469   1.5837  119.274   1.5959 0.1950607 2.248329 
1 1 1    1   19   31 o   38.068   1.7652   14.358   1.3360   15.922   2.0290   13.161   1.7752   39.879   2.5439   36.258   2.4479 3.620571 3.530420 
1 1 1    1   19   32 o   69.126   1.0652   47.824   1.4721   47.003   2.0986   48.619   2.0655   68.541   1.5309   69.711   1.4815 -1.169395 2.130374 
1 1 1    1   19   33 o   88.167   0.9351   77.771   1.6488   77.597   2.3494   77.941   2.3144   88.069   1.3338   88.265   1.3110 -0.1957169 1.870281 
1 1 1    1   19   34 o   68.215   1.3125   46.501   1.7878   45.279   2.4480   47.897   2.6170   67.259   1.8199   69.172   1.8917 -1.913849 2.624951 
1 1 1    1   19   35 o   28.200   1.7950   7.9523   1.0105   8.2144   1.4835   7.7254   1.3803   28.631   2.5908   27.768   2.4853 0.8629284 3.590099 
1 1 1    1   19   36 o   98.524   0.9898   97.352   1.9380   99.200   2.6127   95.091   2.8898   99.570   1.3120   97.478   1.4823 2.091400 1.979507 
1 1 1    1   19   37 o   31.974   1.4031   10.236   0.8962   10.292   1.3010   10.186   1.2362   32.056   2.0293   31.892   1.9381 0.1639614 2.806175 
1 1 1    1   19   38 o   25.702   1.5819   6.5264   0.8072   7.4682   1.2346   5.8233   1.0668   27.298   2.2613   24.106   2.2127 3.192030 3.163781 
1 1 1    1   19   39 o   69.148   0.7876   47.875   1.0869   48.368   1.4935   47.320   1.5848   69.528   1.0741   68.768   1.1523 0.7602921 1.575243 
1 1 1    1   19   40 o   71.756   0.7825   51.431   1.1207   52.886   1.6466   50.176   1.5295   72.698   1.1325   70.814   1.0800 1.884468 1.564906 
1 1 1    1   19   41 f  116.293   0.7713  135.545   1.7886  138.359   2.4523  132.347   2.6143  117.588   1.0428  114.998   1.1367 2.589874 1.542526 
1 1 1    1   19   42 o   71.276   0.7212   50.876   1.0171   51.106   1.3455   50.568   1.5535   71.468   0.9413   71.083   1.0928 0.3845596 1.442305 
1 1 1    1   19   43 o   43.158   0.8695   18.846   0.7261   19.481   0.9257   17.830   1.1705   44.120   1.0491   42.196   1.3869 1.924149 1.739027 
1 1 1    1   19   44 f  105.760   0.7018  111.875   1.4815  110.848   2.0292  113.046   2.1681  105.243   0.9641  106.276   1.0200 -1.033234 1.403515 
1 1 1    1   19   45 o   80.708   0.6190   65.188   0.9972   65.201   1.3669   65.173   1.4579   80.719   0.8467   80.698   0.9033 0.2085876E-01 1.238090 
1 1 1    1   19   46 o   86.652   0.6538   75.147   1.1328   74.650   1.5858   75.665   1.6188   86.360   0.9182   86.944   0.9310 -0.5840988 1.307552 
1 1 1    1   19   47 o   53.550   0.7873   28.734   0.8426   29.143   1.1747   28.301   1.2092   53.945   1.0888   53.156   1.1374 0.7885666 1.574535 
1 1 1    1   19   48 o   71.499   0.6975   51.215   0.9908   51.373   1.3279   51.016   1.4880   71.630   0.9269   71.368   1.0425 0.2612686 1.394988 
1 1 1    1   19   49 o   53.195   0.7600   28.320   0.8080   27.376   1.1195   29.346   1.1675   52.272   1.0708   54.119   1.0787 -1.847038 1.519939 
1 1 1    1   19   50 o   41.896   0.7781   17.617   0.6490   17.845   0.8799   17.345   0.9609   42.199   1.0426   41.593   1.1552 0.6060867 1.556103 
1 1 1    1   19   51 o   28.842   0.9636   8.3614   0.5528   8.4061   0.7453   8.3067   0.8243   28.935   1.2878   28.749   1.4337 0.1854744 1.927168 
1 1 1    1   19   52 o   21.044   1.1321   4.4601   0.4737   4.4507   0.6361   4.4719   0.7097   21.027   1.5127   21.060   1.6849 -0.3335571E-01 2.264265 
1 1 1    1   19   53 o   18.835   1.0297   3.5769   0.3874   3.7496   0.5443   3.3997   0.5514   19.301   1.4101   18.370   1.5008 0.9305248 2.059335 
1 1 1    1   19   54 o   4.7410   1.5415  -0.3876   0.3400  -0.5972   0.4738  -0.1652   0.4881   4.2521   2.0274   5.2299   2.3226 -0.9778271 3.083008 
1 1 1    1   19   55 o   17.309   0.9676   2.9917   0.3329   3.4767   0.4997   2.6045   0.4465   18.559   1.3463   16.058   1.3901 2.500576 1.935227 
1 1 1    1   19   56 o   16.073   0.8734   2.6022   0.2794   2.9814   0.4060   2.2610   0.3851   17.190   1.1809   14.957   1.2873 2.232739 1.746857 
1 1 1    1   19   57 o   22.798   0.5395   5.2239   0.2458   5.3025   0.3430   5.1409   0.3524   22.977   0.7465   22.620   0.7790 0.3572311 1.078975 
1 1 1    1   19   58 o   17.366   0.6035   3.0332   0.2095   2.9368   0.2904   3.1378   0.3025   17.079   0.8501   17.653   0.8567 -0.5737991 1.206937 
1 1 1    1   19   59 o   30.202   0.3135   9.0630   0.1833   8.8349   0.2303   9.4571   0.3027   29.697   0.3877   30.708   0.4928 -1.010826 0.6270218 
1 1 1    1   19   60 o   15.743   0.4930   2.4363   0.1465   2.3240   0.1778   2.6739   0.2586   15.207   0.5846   16.279   0.7941 -1.071388 0.9860883 
1 1 1    1   19   61 o   6.2650   1.3956   0.3998   0.1854   0.4907   0.3274   0.3569   0.2250   6.7422   2.1541   5.7878   1.7752 0.9544044 2.791284 
1 1 1    1   19   62 o   16.675   0.6217   2.9267   0.1498   2.6776   0.3709   2.9753   0.1638   16.141   1.1488   17.208   0.4759 -1.066734 1.243475 
1 1 1    1   19   63 o   7.0235   1.0827   0.5578   0.1418   0.4664   0.2501   0.6011   0.1722   6.4293   1.8471   7.6177   1.1301 -1.188415 2.165418 
1 1 1    1   19   64 o   9.0386   0.7437   0.9107   0.1118   0.7284   0.2207   0.9736   0.1296   8.2839   1.3321   9.7933   0.6617 -1.509323 1.487432 
1 1 1    1   19   65 o   4.8091   1.1680   0.2489   0.1383   0.1804   0.2041   0.3071   0.1880   4.4110   1.6752   5.2071   1.6279 -0.7961025 2.335914 
1 1 1    1   19   66 o   9.3892   0.5245   0.9886   0.0793   0.7651   0.1624   1.0586   0.0909   8.5435   0.9505   10.235   0.4439 -1.691420 1.049058 
1 1 1    1   19   67 o   4.4294   1.1624   0.2078   0.1377   0.1825   0.1931   0.2341   0.1964   4.2649   1.6267   4.5939   1.6610 -0.3289905 2.324867 
1 1 1    1   19   68 o   5.3597   1.1282   0.3458   0.1309   0.4557   0.2001   0.2635   0.1732   6.0394   1.6219   4.6800   1.5688 1.359391 2.256474 
1 1 1    1   19   69 o   4.0536   1.0474   0.1930   0.1116   0.2305   0.1601   0.1575   0.1556   4.3108   1.5054   3.7964   1.4566 0.5144625 2.094739 
1 1 1    1   19   70 o   3.1924   0.9733   0.0601   0.1133   0.0388   0.1651   0.0791   0.1557   3.1230   1.3725   3.2618   1.3805 -0.1387370 1.946685 
1 1 1    1   19   71 o   3.9960   0.9372   0.1956   0.0918   0.1182   0.1320   0.2684   0.1278   3.3827   1.3314   4.6093   1.3194 -1.226644 1.874415 
1 1 1    1   19   72 o   4.2152   0.8146   0.1973   0.0828   0.3747   0.1221   0.0462   0.1127   5.6298   1.1240   2.8006   1.1794 2.829196 1.629234 
1 1 1    1   19   73 o   3.4710   0.8604   0.1396   0.0743   0.1206   0.1076   0.1569   0.1026   3.3127   1.2257   3.6292   1.2078 -0.3164599 1.720806 
1 1 1    1   19   74 o   5.7684   0.5588   0.3569   0.0643   0.3851   0.0952   0.3332   0.0872   5.9736   0.7969   5.5633   0.7835 0.4102864 1.117587 
1 1 1    1   19   75 o   2.9037   0.7708   0.0836   0.0607   0.0972   0.0888   0.0717   0.0832   3.0368   1.1152   2.7706   1.0645 0.2662799 1.541694 
1 1 1    1   19   76 o   3.1766   0.7421   0.1099   0.0549   0.1473   0.0846   0.0825   0.0723   3.5394   1.0891   2.8138   1.0085 0.7255576 1.484252 
1 1 1    1   19   77 o   1.8786   0.6042  -0.0295   0.0497  -0.0303   0.0732  -0.0287   0.0676   1.9143   0.8708   1.8429   0.8380 0.7141209E-01 1.208462 
1 1 1    1   20    0 o  798.996   3.9287  6387.55   88.774  6387.55   88.774  6387.55   88.774  798.996   5.5560  798.996   5.5560 0.000000 0.000000 
1 1 1    1   20    1 o  231.482   1.5553  535.592   7.1920  542.192   10.453  529.660   9.9106  232.834   2.2448  230.129   2.1533 2.705444 3.110558 
1 1 1    1   20    2 o  125.843   1.8834  158.072   4.6734  160.302   7.2676  156.499   6.1024  126.596   2.8704  125.089   2.4392 1.506958 3.766827 
1 1 1    1   20    3 o  537.382   2.7610  2889.36   29.657  2899.95   41.294  2878.07   42.620  538.404   3.8349  536.361   3.9731 2.043396 5.521948 
1 1 1    1   20    4 o  625.406   3.2627  3909.53   40.591  3875.01   54.536  3952.41   60.781  622.332   4.3816  628.481   4.8355 -6.148682 6.525371 
1 1 1    1   20    5 o  509.212   2.7538  2594.67   28.035  2620.73   39.246  2567.51   40.062  511.827   3.8339  506.596   3.9541 5.230896 5.507596 
1 1 1    1   20    6 o  197.188   1.8225  389.239   7.1736  394.798   9.8853  383.054   10.426  198.678   2.4878  195.698   2.6639 2.979797 3.644905 
1 1 1    1   20    7 o  439.799   2.7801  1935.07   24.453  1936.29   34.715  1933.86   34.449  439.936   3.9455  439.661   3.9177 0.2750549 5.560185 
1 1 1    1   20    8 o  247.143   1.8978  610.979   9.3798  602.549   13.285  619.358   13.245  245.443   2.7064  248.844   2.6613 -3.400742 3.795676 
1 1 1    1   20    9 o  417.363   2.1614  1742.06   18.039  1759.47   25.806  1725.42   25.225  419.402   3.0765  415.324   3.0368 4.077637 4.322886 
1 1 1    1   20   10 o  174.382   1.5673  303.917   5.4639  311.905   7.8658  296.467   7.5954  176.595   2.2271  172.169   2.2058 4.425598 3.134544 
1 1 1    1   20   11 o  367.573   2.0538  1350.42   15.010  1342.03   20.133  1360.93   22.521  366.293   2.7482  368.853   3.0529 -2.559113 4.107633 
1 1 1    1   20   12 o  301.290   1.8356  907.960   11.061  905.545   15.638  910.376   15.647  300.889   2.5986  301.690   2.5932 -0.8016357 3.671159 
1 1 1    1   20   13 o  547.471   3.0013  2999.12   32.862  2992.43   46.342  3005.89   46.607  546.857   4.2371  548.084   4.2518 -1.227173 6.002590 
1 1 1    1   20   14 o  414.648   2.4779  1722.02   20.462  1741.45   27.775  1698.95   30.259  417.219   3.3286  412.078   3.6715 5.141785 4.955747 
1 1 1    1   20   15 o  298.945   1.9298  893.611   11.455  891.106   15.302  896.805   17.279  298.474   2.5634  299.416   2.8854 -0.9422607 3.859566 
1 1 1    1   20   16 o  402.040   2.2766  1617.11   18.306  1616.27   25.870  1617.95   25.906  401.936   3.2181  402.145   3.2210 -0.2093506 4.553164 
1 1 1    1   20   17 o  137.125   1.5124  187.825   4.1451  180.279   5.7423  196.036   5.9897  134.253   2.1386  139.997   2.1392 -5.744278 3.024884 
1 1 1    1   20   18 f  216.174   1.7038  466.523   7.3061  474.597   11.106  460.362   9.7006  217.816   2.5494  214.533   2.2609 3.283798 3.407502 
1 1 1    1   20   19 o  291.129   1.7447  847.311   10.153  863.342   14.652  832.503   14.082  293.776   2.4938  288.483   2.4407 5.292542 3.489423 
1 1 1    1   20   20 o  175.938   1.3376  309.461   4.7054  315.568   6.7580  303.714   6.5555  177.622   1.9024  174.254   1.8810 3.367432 2.675277 
1 1 1    1   20   21 o  186.400   1.3264  347.768   4.9369  343.285   7.1633  351.823   6.8136  185.254   1.9334  187.547   1.8165 -2.292633 2.652852 
1 1 1    1   20   22 o  204.656   1.3139  418.897   5.3774  424.027   7.6694  413.935   7.5417  205.888   1.8625  203.424   1.8537 2.464417 2.627764 
1 1 1    1   20   23 o   41.316   2.3630   17.092   1.9516   17.225   2.7226   16.952   2.7989   41.481   3.2818   41.151   3.4008 0.3308296 4.726015 
1 1 1    1   20   24 o  286.844   1.6340  823.132   9.3648  825.800   13.555  820.696   12.953  287.286   2.3592  286.403   2.2613 0.8825073 3.267937 
1 1 1    1   20   25 o  246.354   1.4223  606.827   7.0019  599.262   9.6763  615.142   10.145  244.745   1.9768  247.963   2.0456 -3.217697 2.844679 
1 1 1    1   20   26 o  141.692   1.2374  201.040   3.4672  202.164   4.5798  199.531   5.3070  142.161   1.6108  141.224   1.8789 0.9370422 2.474868 
1 1 1    1   20   27 f   93.418   1.1879   87.347   2.2179   88.699   3.0957   85.922   3.1791   94.162   1.6438   92.674   1.7152 1.487366 2.375753 
1 1 1    1   20   28 o   23.851   3.3714   5.9020   1.5514   5.2334   2.1496   6.6289   2.2412   22.393   4.9327   25.310   4.5972 -2.916943 6.742838 
1 1 1    1   20   29 o  134.686   1.1134  181.549   2.9981  177.829   4.2678  185.174   4.2125  133.322   1.6006  136.050   1.5482 -2.727203 2.226789 
1 1 1    1   20   30 o  156.251   1.1130  244.281   3.4776  245.186   4.8843  243.352   4.9526  156.545   1.5600  155.957   1.5878 0.5877380 2.225953 
1 1 1    1   20   31 o   94.302   1.1006   88.978   2.0758   88.550   2.9287   89.411   2.9426   94.074   1.5566   94.530   1.5564 -0.4560013 2.201243 
1 1 1    1   20   32 o   81.694   0.9610   66.771   1.5700   65.263   2.2131   68.299   2.2276   80.765   1.3701   82.623   1.3480 -1.857971 1.922055 
1 1 1    1   20   33 o   85.646   0.9134   73.358   1.5641   74.611   2.2454   72.177   2.1799   86.356   1.3001   84.936   1.2833 1.419716 1.826763 
1 1 1    1   20   34 o   41.530   1.2896   17.114   1.0594   18.255   1.6443   16.304   1.3852   42.700   1.9254   40.359   1.7160 2.340942 2.579133 
1 1 1    1   20   35 o   33.840   1.4396   11.543   0.9650   9.7167   1.3656   13.366   1.3639   31.145   2.1923   36.536   1.8665 -5.391439 2.879194 
1 1 1    1   20   36 o  104.949   0.7859  110.201   1.6495  109.963   2.3419  110.435   2.3238  104.837   1.1169  105.062   1.1059 -0.2254181 1.571805 
1 1 1    1   20   37 o   13.923   2.7043   1.9571   0.7861   2.5924   1.1758   1.4436   1.0570   15.737   3.7779   12.109   3.8704 3.628403 5.408603 
1 1 1    1   20   38 o   56.782   1.0093   32.242   1.1335   32.065   1.4940   32.482   1.7399   56.603   1.3197   56.961   1.5273 -0.3580627 2.018504 
1 1 1    1   20   39 o   85.718   0.7089   73.509   1.2147   73.772   1.7478   73.263   1.6894   85.866   1.0177   85.571   0.9871 0.2951660 1.417820 
1 1 1    1   20   40 o   28.553   1.2450   8.1855   0.7093   7.8450   1.0258   8.4974   0.9818   27.980   1.8330   29.125   1.6854 -1.144785 2.490097 
1 1 1    1   20   41 o   33.505   0.9694   11.222   0.6466   11.420   0.9659   11.061   0.8704   33.770   1.4301   33.239   1.3092 0.5303650 1.938859 
1 1 1    1   20   42 o   15.495   2.1319   2.4926   0.6405   2.6810   0.8558   2.2528   0.9657   16.331   2.6201   14.658   3.3637 1.673164 4.263710 
1 1 1    1   20   43 o  112.113   0.6979  125.809   1.5649  127.314   2.2100  124.295   2.2161  112.787   0.9797  111.440   0.9943 1.346893 1.395881 
1 1 1    1   20   44 o   35.719   0.8120   12.789   0.5785   12.980   0.7923   12.572   0.8466   36.006   1.1002   35.431   1.1946 0.5748749 1.624073 
1 1 1    1   20   45 o   91.164   0.6133   83.148   1.1164   82.660   1.5321   83.700   1.6300   90.881   0.8429   91.447   0.8912 -0.5659637 1.226686 
1 1 1    1   20   46 o   66.089   0.5560   43.708   0.7340   43.654   1.0132   43.767   1.0648   66.047   0.7670   66.130   0.8051 -0.8302307E-01 1.111974 
1 1 1    1   20   47 o   14.746   1.3337   2.1093   0.3849   1.8333   0.4868   2.5699   0.6288   13.507   1.8020   15.985   1.9668 -2.477818 2.667467 
1 1 1    1   20   48 o   38.984   0.8921   15.223   0.6951   15.971   1.0004   14.524   0.9666   39.910   1.2534   38.059   1.2699 1.851608 1.784217 
1 1 1    1   20   49 o   44.624   0.7857   19.961   0.7012   19.890   0.9845   20.034   0.9989   44.544   1.1051   44.705   1.1172 -0.1602745 1.571401 
1 1 1    1   20   50 f   12.943   2.0854   1.7725   0.5305   1.4412   0.7365   2.1297   0.7647   11.661   3.1028   14.226   2.7871 -2.564419 4.170745 
1 1 1    1   20   51 o   24.656   1.1245   6.1151   0.5482   6.1819   0.8433   6.0662   0.7214   24.759   1.7029   24.553   1.4690 0.2065506 2.248967 
1 1 1    1   20   52 f   6.8861   2.0587   0.0542   0.4833  -0.0110   0.6363   0.1431   0.7432   6.4455   2.7616   7.3268   3.0539 -0.8812890 4.117387 
1 1 1    1   20   53 o   55.142   0.6657   30.474   0.7335   31.597   1.0669   29.467   1.0100   56.102   0.9508   54.182   0.9321 1.919991 1.331479 
1 1 1    1   20   54 o   16.321   1.4399   2.7359   0.4440   2.7686   0.5471   2.6730   0.7597   16.523   1.6556   16.120   2.3563 0.4025803 2.879822 
1 1 1    1   20   55 o   30.118   0.6754   9.1237   0.4066   9.1187   0.5837   9.1284   0.5668   30.107   0.9694   30.129   0.9406 -0.2123451E-01 1.350744 
1 1 1    1   20   56 o   16.109   0.9578   2.6448   0.3012   2.5707   0.4773   2.6937   0.3883   15.895   1.5015   16.323   1.1895 -0.4282370 1.915590 
1 1 1    1   20   57 o   25.662   0.5380   6.5542   0.2728   7.0318   0.4258   6.2218   0.3552   26.439   0.8053   24.885   0.7137 1.553436 1.076087 
1 1 1    1   20   58 o   9.0085   1.2574   0.8772   0.2201   0.6506   0.3189   1.0832   0.3041   7.7396   2.0336   10.277   1.4794 -2.537727 2.514739 
1 1 1    1   20   59 o   26.183   0.3632   6.8992   0.1895   7.1432   0.2601   6.6231   0.2767   26.682   0.4874   25.683   0.5387 0.9992352 0.7264783 
1 1 1    1   20   60 o   6.1008   1.4279   0.3924   0.2043   0.2809   0.3339   0.4591   0.2583   5.7025   2.1495   6.4991   1.8803 -0.7965722 2.855821 
1 1 1    1   20   61 o   6.9918   1.2084   0.4852   0.1680   0.8023   0.2803   0.3073   0.2099   8.5828   1.6931   5.4008   1.7247 3.181978 2.416849 
1 1 1    1   20   62 o   10.154   0.9834   1.2006   0.1615   0.8863   0.3064   1.3216   0.1901   8.9184   1.7811   11.390   0.8345 -2.472130 1.966864 
1 1 1    1   20   63 o   4.5719   1.0696   0.1922   0.1388  -0.1102   0.2259   0.3756   0.1759   3.3388   1.5217   5.8051   1.5034 -2.466253 2.139102 
1 1 1    1   20   64 o   8.5201   0.7176   0.7693   0.1144   0.7198   0.1965   0.7946   0.1407   8.2429   1.1917   8.7973   0.7996 -0.5544538 1.435114 
1 1 1    1   20   65 o   6.9534   0.9318   0.5422   0.1255   0.4507   0.1832   0.6231   0.1724   6.2587   1.4843   7.6481   1.1269 -1.389408 1.863625 
1 1 1    1   20   66 f   12.690   0.3378   1.5863   0.0683   1.7111   0.1560   1.5568   0.0760   12.938   0.6027   12.442   0.3053 0.4961319 0.6756116 
1 1 1    1   20   67 o   3.4479   0.8929   0.1010   0.0910  -0.0362   0.1415   0.1979   0.1189   2.7358   1.2312   4.1600   1.2934 -1.424186 1.785709 
1 1 1    1   20   68 o   4.9384   1.0129   0.3003   0.1195   0.1196   0.1719   0.4694   0.1662   3.6574   1.4898   6.2194   1.3729 -2.562010 2.025887 
1 1 1    1   20   69 o   3.6599   1.0002   0.1502   0.1042   0.1225   0.1440   0.1806   0.1508   3.4582   1.3813   3.8616   1.4469 -0.4033706 2.000417 
1 1 1    1   20   70 o   6.1136   0.8100   0.4414   0.0966   0.4804   0.1344   0.3997   0.1388   6.5124   1.0315   5.7147   1.2492 0.7977242 1.620040 
1 1 1    1   20   71 o   2.6153   0.8276  -0.0134   0.0901   0.0263   0.1255  -0.0557   0.1295   2.7859   1.2106   2.4448   1.1288 0.3411286 1.655208 
1 1 1    1   20   72 o   4.5509   0.8522   0.2536   0.0788   0.2627   0.1094   0.2438   0.1137   4.6559   1.1745   4.4458   1.2351 0.2100558 1.704359 
1 1 1    1   20   73 o   4.8422   0.7660   0.2987   0.0764   0.4009   0.0995   0.1521   0.1193   6.0825   0.8183   3.6018   1.2951 2.480690 1.531962 
1 1 1    1   20   74 o   4.0704   0.7580   0.1970   0.0632   0.2290   0.0883   0.1634   0.0906   4.4352   1.0169   3.7055   1.1244 0.7296650 1.516022 
1 1 1    1   20   75 o   3.7479   0.7207   0.1641   0.0555   0.1570   0.0777   0.1716   0.0792   3.6645   1.0223   3.8314   1.0162 -0.1668744 1.441460 
1 1 1    1   20   76 o   2.7581   0.6839   0.0680   0.0506   0.0132   0.0691   0.1313   0.0742   2.1476   0.9148   3.3685   1.0170 -1.220834 1.367886 
1 1 1    1   21    0 o  160.657   1.3945  258.238   6.3344  258.238   6.3344  258.238   6.3344  160.657   1.9721  160.657   1.9721 0.000000 0.000000 
1 1 1    1   21    1 o  222.631   1.4928  495.632   6.6462  501.572   9.4815  489.893   9.3190  223.943   2.1170  221.320   2.1053 2.622437 2.985607 
1 1 1    1   21    2 o   89.068   1.7946   79.336   3.1961   81.658   4.5465   77.067   4.4939   90.356   2.5159   87.779   2.5598 2.577133 3.589144 
1 1 1    1   21    3 o  640.951   3.1814  4110.57   40.780  4087.63   57.323  4134.08   58.027  639.142   4.4843  642.760   4.5139 -3.618103 6.362747 
1 1 1    1   21    4 o  175.635   1.7348  308.545   6.0935  309.421   8.5699  307.650   8.6658  175.887   2.4362  175.382   2.4706 0.5044708 3.469681 
1 1 1    1   21    5 o  282.588   1.9841  798.676   11.212  803.227   16.030  794.318   15.687  283.375   2.8284  281.801   2.7834 1.574768 3.968245 
1 1 1    1   21    6 o  218.151   1.4955  475.978   6.5246  472.827   9.2308  479.124   9.2236  217.430   2.1227  218.873   2.1071 -1.443237 2.990929 
1 1 1    1   21    7 o  132.456   1.5387  175.477   4.0728  175.426   5.8825  175.524   5.6443  132.437   2.2209  132.475   2.1303 -0.3820801E-01 3.077443 
1 1 1    1   21    8 o  207.607   1.6127  431.085   6.6942  431.192   9.5873  430.982   9.3512  207.632   2.3087  207.582   2.2524 0.4971313E-01 3.225457 
1 1 1    1   21    9 f  184.764   1.5763  341.103   5.8163  347.384   8.4907  335.549   7.9837  186.364   2.2780  183.164   2.1794 3.200729 3.152603 
1 1 1    1   21   10 o  293.969   2.4097  863.047   13.885  872.214   21.993  856.972   17.905  295.252   3.7245  292.687   3.0587 2.565186 4.819448 
1 1 1    1   21   11 o  501.206   2.9164  2513.67   29.232  2526.91   41.674  2500.84   41.014  502.504   4.1466  499.909   4.1022 2.595276 5.832866 
1 1 1    1   21   12 o  176.710   1.7440  311.229   5.9632  316.748   9.7983  307.982   7.5152  177.945   2.7532  175.476   2.1414 2.468018 3.487911 
1 1 1    1   21   13 o   76.314   2.3904   58.556   3.5907   59.975   4.7108   56.589   5.5470   77.427   3.0421   75.202   3.6881 2.225067 4.780840 
1 1 1    1   21   14 o  319.595   1.9886  1021.60   12.708  1031.12   18.192  1012.53   17.759  321.047   2.8332  318.142   2.7911 2.904633 3.977112 
1 1 1    1   21   15 o  118.994   2.2240  138.564   4.9334  133.418   5.9270  150.171   8.9013  115.487   2.5661  122.502   3.6331 -7.015442 4.447979 
1 1 1    1   21   16 o  105.793   1.8530  112.654   3.8255  115.251   4.9302  108.725   6.0643  107.339   2.2966  104.246   2.9086 3.092827 3.705988 
1 1 1    1   21   17 o  250.493   1.5519  627.680   7.7730  626.620   11.108  628.696   10.880  250.285   2.2192  250.701   2.1700 -0.4160919 3.103793 
1 1 1    1   21   18 o  223.776   1.8571  503.131   8.1604  512.650   10.634  489.494   12.728  226.373   2.3487  221.179   2.8772 5.193604 3.714116 
1 1 1    1   21   19 o  316.488   1.7555  1002.19   11.111  1004.45   15.628  999.878   15.800  316.850   2.4661  316.127   2.4989 0.7233582 3.510911 
1 1 1    1   21   20 o  251.004   1.4763  630.325   7.4103  634.862   10.440  625.719   10.520  251.915   2.0722  250.093   2.1032 1.822021 2.952504 
1 1 1    1   21   21 o  162.225   1.3722  263.278   4.4518  259.135   6.2906  267.435   6.3010  160.946   1.9543  163.504   1.9269 -2.558121 2.744441 
1 1 1    1   21   22 o  176.510   1.3314  312.006   4.6852  307.313   6.8800  316.065   6.3978  175.268   1.9627  177.752   1.7997 -2.483841 2.662892 
1 1 1    1   21   23 o  227.332   1.4158  517.217   6.4045  518.854   8.6415  515.222   9.5395  227.737   1.8973  226.928   2.1019 0.8091431 2.831511 
1 1 1    1   21   24 o   96.454   1.3846   93.113   2.6634   92.630   3.9118   93.530   3.6366   96.219   2.0328   96.689   1.8805 -0.4700699 2.769219 
1 1 1    1   21   25 o  147.928   1.1666  218.855   3.4488  217.412   4.7780  220.425   4.9831  147.421   1.6205  148.436   1.6785 -1.015793 2.333166 
1 1 1    1   21   26 o  131.873   1.0644  173.954   2.8041  174.287   4.0675  173.651   3.8711  131.993   1.5408  131.754   1.4691 0.2386475 2.128896 
1 1 1    1   21   27 o  167.330   1.0866  279.887   3.6261  277.250   4.9342  282.984   5.3468  166.476   1.4820  168.184   1.5896 -1.707718 2.173240 
1 1 1    1   21   28 o  183.301   1.1298  336.344   4.1311  338.736   5.6532  333.603   6.0517  184.004   1.5362  182.598   1.6571 1.406616 2.259614 
1 1 1    1   21   29 o   45.060   1.4843   20.415   1.3282   19.469   1.9726   21.200   1.7966   44.097   2.2366   46.023   1.9518 -1.925140 2.968509 
1 1 1    1   21   30 o   11.463   3.2127   0.7015   1.0920   0.7743   1.5915   0.6368   1.5010   11.723   4.6208   11.203   4.4649 0.5195074 6.425470 
1 1 1    1   21   31 o   17.197   3.2352   3.0296   1.1751   4.2431   1.6887   1.8905   1.6361   20.157   4.3140   14.238   4.8223 5.919268 6.470313 
1 1 1    1   21   32 o  157.628   1.0545  248.605   3.3126  249.045   4.8968  248.235   4.4982  157.752   1.5520  157.505   1.4279 0.2474976 2.108998 
1 1 1    1   21   33 o   45.609   1.2883   20.804   1.1740   22.156   1.6874   19.536   1.6344   47.044   1.7934   44.173   1.8500 2.870518 2.576587 
1 1 1    1   21   34 o  149.916   0.9760  224.949   2.9246  223.839   4.2032  225.991   4.0719  149.555   1.4052  150.277   1.3548 -0.7211151 1.951976 
1 1 1    1   21   35 o  104.868   1.1001  110.243   2.2690  110.952   2.9570  109.228   3.5386  105.289   1.4042  104.448   1.6940 0.8413696 2.200299 
1 1 1    1   21   36 o  216.946   1.2583  471.327   5.4595  470.182   7.6773  472.498   7.7653  216.681   1.7716  217.211   1.7875 -0.5301819 2.516673 
1 1 1    1   21   37 o   94.980   0.8334   90.212   1.5826   93.097   2.2729   87.497   2.2050   96.453   1.1782   93.507   1.1791 2.946068 1.666878 
1 1 1    1   21   38 o   29.945   1.3071   8.9277   0.7802   9.9315   1.1548   8.0848   1.0583   31.484   1.8340   28.405   1.8628 3.078474 2.614141 
1 1 1    1   21   39 o   73.364   0.7254   53.886   1.0634   53.127   1.5305   54.594   1.4786   72.863   1.0503   73.865   1.0009 -1.001602 1.450815 
1 1 1    1   21   40 o   87.774   0.7037   77.100   1.2347   77.016   1.7748   77.178   1.7189   87.727   1.0115   87.822   0.9786 -0.9455109E-01 1.407450 
1 1 1    1   21   41 o   42.076   0.8224   17.599   0.6857   18.607   1.0550   16.861   0.9023   43.110   1.2236   41.043   1.0992 2.066647 1.644789 
1 1 1    1   21   42 o   49.829   0.7101   24.746   0.7033   25.764   1.0635   23.956   0.9377   50.733   1.0481   48.924   0.9583 1.808640 1.420171 
1 1 1    1   21   43 o   33.745   0.9512   11.463   0.6386   12.152   0.8776   10.688   0.9311   34.831   1.2598   32.658   1.4255 2.172291 1.902411 
1 1 1    1   21   44 o   45.518   0.7040   20.765   0.6401   21.364   0.8923   20.131   0.9187   46.196   0.9658   44.840   1.0245 1.356297 1.407942 
1 1 1    1   21   45 o   98.898   0.6482   97.920   1.2821   98.422   1.8040   97.408   1.8224   99.155   0.9097   98.641   0.9238 0.5138092 1.296499 
1 1 1    1   21   46 o   66.642   0.5683   44.398   0.7562   43.497   1.0362   45.426   1.1062   65.920   0.7860   67.364   0.8210 -1.443375 1.136606 
1 1 1    1   21   47 o   46.507   0.6100   21.473   0.5535   20.855   0.7040   22.474   0.8957   45.643   0.7712   47.370   0.9454 -1.726513 1.220025 
1 1 1    1   21   48 f   72.202   0.5477   52.162   0.7894   51.700   1.0803   52.691   1.1562   71.862   0.7516   72.542   0.7969 -0.6800232 1.095465 
1 1 1    1   21   49 o   69.687   0.5934   48.482   0.7891   48.094   0.9773   49.207   1.3377   69.307   0.7050   70.068   0.9546 -0.7607117 1.186727 
1 1 1    1   21   50 o   19.942   1.3520   4.0131   0.5385   4.3162   0.7771   3.7331   0.7469   20.669   1.8800   19.215   1.9435 1.453440 2.704006 
1 1 1    1   21   51 o   22.170   1.1969   4.9724   0.5291   4.7997   0.7701   5.1268   0.7283   21.795   1.7666   22.545   1.6153 -0.7496700 2.393782 
1 1 1    1   21   52 o   20.369   1.1958   4.1912   0.4865   4.4830   0.7059   3.9271   0.6716   21.045   1.6771   19.693   1.7051 1.352085 2.391632 
1 1 1    1   21   53 o   7.1198   2.1147   0.0849   0.5035  -0.0758   0.6499   0.3260   0.7961   6.3113   2.7488   7.9282   3.2144 -1.616839 4.229481 
1 1 1    1   21   54 o   23.051   0.8311   5.3601   0.3832   5.3383   0.5406   5.3822   0.5432   23.004   1.1750   23.098   1.1758 -0.9420013E-01 1.662239 
1 1 1    1   21   55 o   24.969   0.7981   6.2490   0.3764   6.1545   0.4602   6.4396   0.6539   24.725   0.9307   25.213   1.2967 -0.4872494 1.596117 
1 1 1    1   21   56 o   9.2492   1.7847   0.9248   0.3380   0.8273   0.4515   1.0491   0.5099   8.7259   2.4736   9.7724   2.5734 -1.046450 3.569467 
1 1 1    1   21   57 o   8.4865   1.6408   0.7900   0.2865   0.8230   0.4086   0.7581   0.4019   8.6540   2.3150   8.3189   2.3258 0.3350935 3.281546 
1 1 1    1   21   58 o   26.880   0.4995   7.2815   0.2681   7.3917   0.3704   7.1603   0.3885   27.099   0.6835   26.660   0.7286 0.4393272 0.9990038 
1 1 1    1   21   59 o   6.1563   1.3076   0.3997   0.1845   0.2129   0.2664   0.5717   0.2557   5.0780   1.9183   7.2346   1.7776 -2.156610 2.615284 
1 1 1    1   21   60 o   13.252   0.5841   1.7814   0.1547   1.7370   0.2214   1.8238   0.2162   13.086   0.8458   13.418   0.8058 -0.3317890 1.168139 
1 1 1    1   21   61 o   16.654   0.4997   2.7935   0.1533   2.8506   0.2784   2.7686   0.1837   16.735   0.8317   16.574   0.5542 0.1615391 0.9993674 
1 1 1    1   21   62 o   13.971   0.6300   2.1741   0.1458   1.6817   0.2874   2.3448   0.1692   12.705   1.1310   15.236   0.5554 -2.530676 1.260037 
1 1 1    1   21   63 o   4.0482   1.1188   0.0949   0.1316   0.2415   0.2162   0.0084   0.1660   4.8426   1.7434   3.2539   1.4027 1.588670 2.237624 
1 1 1    1   21   64 o   5.4373   1.0620   0.3364   0.1151   0.3453   0.1995   0.3320   0.1409   5.4410   1.6719   5.4335   1.3100 0.7496834E-02 2.123947 
1 1 1    1   21   65 o   7.1882   0.7947   0.6063   0.0987   0.4468   0.1709   0.6861   0.1209   6.2261   1.4058   8.1504   0.7415 -1.924349 1.589375 
1 1 1    1   21   66 o   5.5485   0.9194   0.3627   0.1010   0.2869   0.1495   0.4263   0.1370   4.9280   1.4321   6.1691   1.1533 -1.241080 1.838751 
1 1 1    1   21   67 o   6.9851   0.5857   0.5201   0.0812   0.5068   0.1216   0.5308   0.1090   6.8753   0.8843   7.0948   0.7682 -0.2194672 1.171370 
1 1 1    1   21   68 o   6.3571   0.7901   0.4692   0.0983   0.4768   0.1369   0.4610   0.1412   6.4837   1.0555   6.2304   1.1759 0.2532439 1.580117 
1 1 1    1   21   69 o   4.1784   0.9518   0.2201   0.0904   0.2083   0.1267   0.2324   0.1290   4.0762   1.3418   4.2806   1.3504 -0.2043481 1.903694 
1 1 1    1   21   70 o   2.8162   0.8474   0.0416   0.0837   0.0432   0.1197   0.0401   0.1170   2.8358   1.2059   2.7966   1.1908 0.3913331E-01 1.694759 
1 1 1    1   21   71 o   2.6570   0.8132   0.0122   0.0822  -0.0482   0.1194   0.0667   0.1133   2.3762   1.0919   2.9378   1.2054 -0.5616093 1.626401 
1 1 1    1   21   72 o   2.8582   0.8075   0.0689   0.0698   0.0814   0.1003   0.0572   0.0972   2.9608   1.1624   2.7557   1.1212 0.2050393 1.615003 
1 1 1    1   21   73 o   4.2770   0.7108   0.2160   0.0633   0.2895   0.0870   0.1338   0.0921   5.1565   0.8438   3.3975   1.1441 1.758969 1.421649 
1 1 1    1   21   74 f   3.8045   0.6857   0.1662   0.0528   0.2042   0.0769   0.1323   0.0727   4.2259   0.9351   3.3831   1.0032 0.8428006 1.371446 
1 1 1    1   21   75 f   2.4299   0.6830   0.0446   0.0498   0.0550   0.0712   0.0347   0.0698   2.5284   0.9819   2.3314   0.9496 0.1969886 1.365903 
1 1 1    1   22    0 o  323.861   2.0218  1049.28   18.517  1049.28   18.517  1049.28   18.517  323.861   2.8593  323.861   2.8593 0.000000 0.000000 
1 1 1    1   22    1 o  254.380   1.7557  647.255   8.9320  641.259   12.616  653.282   12.648  253.199   2.4913  255.562   2.4745 -2.362900 3.511361 
1 1 1    1   22    2 o  128.936   1.8029  166.687   4.6298  161.441   6.8041  171.210   6.3179  127.040   2.6779  130.831   2.4145 -3.791077 3.605723 
1 1 1    1   22    3 o   82.454   2.1823   67.966   3.5568   67.702   4.6810   68.328   5.4710   82.267   2.8450   82.642   3.3100 -0.3747482 4.364684 
1 1 1    1   22    4 o  412.065   2.6100  1698.97   21.509  1708.51   30.421  1689.44   30.417  413.222   3.6809  410.907   3.7011 2.314545 5.219943 
1 1 1    1   22    5 o  296.277   2.0929  878.143   12.389  877.968   17.936  878.302   17.132  296.246   3.0273  296.308   2.8908 -0.6170654E-01 4.185866 
1 1 1    1   22    6 o   28.023   5.3649   8.1703   3.1578   5.6905   4.5796   10.418   4.3601   24.431   8.0678   31.615   7.0739 -7.184217 10.72987 
1 1 1    1   22    7 o  222.910   1.7236  497.168   7.6815  504.575   10.781  489.531   10.947  224.598   2.4001  221.222   2.4743 3.375397 3.447116 
1 1 1    1   22    8 o  199.438   1.6591  397.746   6.6090  395.723   9.1062  399.998   9.6071  198.903   2.2891  199.972   2.4021 -1.068985 3.318153 
1 1 1    1   22    9 o   70.725   2.5636   49.960   3.6068   50.925   5.4110   49.189   4.8384   71.337   3.7926   70.114   3.4504 1.222183 5.127267 
1 1 1    1   22   10 f  245.980   1.7838  605.345   8.7741  611.099   12.334  599.450   12.484  247.165   2.4951  244.796   2.5500 2.368744 3.567601 
1 1 1    1   22   11 o  128.086   1.8096  164.183   4.6262  165.161   6.3523  163.078   6.7507  128.494   2.4718  127.678   2.6436 0.8158875 3.619220 
1 1 1    1   22   12 o  336.583   1.9638  1133.40   13.219  1135.97   18.648  1130.79   18.742  336.969   2.7671  336.198   2.7873 0.7703857 3.927540 
1 1 1    1   22   13 o  151.794   1.4656  230.272   4.3846  229.288   5.7264  231.667   6.8164  151.406   1.8911  152.183   2.2395 -0.7768402 2.931177 
1 1 1    1   22   14 o  175.226   1.3775  307.035   4.8229  305.256   6.6659  308.990   6.9866  174.694   1.9079  175.758   1.9876 -1.063538 2.755071 
1 1 1    1   22   15 o  311.261   1.7829  969.295   11.094  969.658   15.932  968.953   15.458  311.315   2.5589  311.207   2.4835 0.1086426 3.565894 
1 1 1    1   22   16 o   99.790   1.3692   99.586   2.7307   98.928   3.7855  100.301   3.9428   99.447   1.9033  100.134   1.9688 -0.6868896 2.738348 
1 1 1    1   22   17 o  200.126   1.3254  400.629   5.3042  400.391   7.4444  400.876   7.5594  200.065   1.8605  200.186   1.8881 -0.1202393 2.650734 
1 1 1    1   22   18 o  308.999   1.7230  955.231   10.646  949.216   14.885  961.528   15.231  308.005   2.4164  309.993   2.4567 -1.988007 3.445908 
1 1 1    1   22   19 f  328.628   1.7997  1080.56   11.828  1090.71   16.855  1070.71   16.603  330.147   2.5526  327.108   2.5378 3.039734 3.599498 
1 1 1    1   22   20 o  163.141   1.2077  266.223   3.9367  265.966   5.4496  266.504   5.6932  163.059   1.6710  163.222   1.7440 -0.1628418 2.415344 
1 1 1    1   22   21 o  111.935   1.1286  125.345   2.5255  125.716   3.5245  124.953   3.6206  112.106   1.5720  111.764   1.6198 0.3418579 2.257139 
1 1 1    1   22   22 o   97.883   1.3758   95.982   2.6893   98.604   3.7343   93.155   3.8762   99.276   1.8808   96.490   2.0086 2.785324 2.751682 
1 1 1    1   22   23 o   94.220   1.1057   88.805   2.0836   87.835   2.9386   89.784   2.9547   93.703   1.5680   94.737   1.5594 -1.034088 2.211442 
1 1 1    1   22   24 o   71.515   1.3411   51.118   1.9171   53.334   2.7624   49.059   2.6627   73.009   1.8918   70.021   1.9014 2.987785 2.682189 
1 1 1    1   22   25 o  110.209   1.1500  121.452   2.5341  118.962   3.5291  124.104   3.6410  109.044   1.6182  111.375   1.6346 -2.331253 2.300086 
1 1 1    1   22   26 o  183.331   1.1390  336.262   4.1761  334.200   5.8740  338.369   5.9382  182.763   1.6070  183.899   1.6145 -1.135880 2.277968 
1 1 1    1   22   27 o   88.719   1.0468   78.861   1.8383   77.970   2.8005   79.536   2.4368   88.275   1.5862   89.163   1.3665 -0.8886566 2.093667 
1 1 1    1   22   28 o   78.052   1.0283   61.010   1.6037   62.954   2.2462   58.988   2.2905   79.322   1.4159   76.781   1.4916 2.540909 2.056566 
1 1 1    1   22   29 f   86.297   0.9289   74.491   1.6023   75.007   2.3066   74.011   2.2276   86.584   1.3320   86.009   1.2950 0.5754013 1.857725 
1 1 1    1   22   30 o   66.486   1.1930   44.224   1.5806   44.455   2.3396   44.031   2.1439   66.643   1.7553   66.329   1.6161 0.3137436 2.385960 
1 1 1    1   22   31 o   29.084   1.7658   8.4727   1.0246   8.5334   1.5056   8.4203   1.3982   29.179   2.5799   28.990   2.4116 0.1898632 3.531573 
1 1 1    1   22   32 o  134.150   0.9434  179.728   2.5149  183.139   3.7922  177.050   3.3601  135.279   1.4016  133.020   1.2630 2.259003 1.886712 
1 1 1    1   22   33 o   72.343   0.8667   52.341   1.2500   52.706   1.8462   52.032   1.6985   72.574   1.2719   72.112   1.1777 0.4617920 1.733426 
1 1 1    1   22   34 o   33.523   1.5624   11.336   1.0307   13.915   1.4773   8.8901   1.4387   37.270   1.9820   29.777   2.4157 7.492119 3.124705 
1 1 1    1   22   35 o   39.847   1.2706   15.905   1.0123   15.771   1.4428   16.035   1.4208   39.681   1.8181   40.013   1.7754 -0.3323593 2.541110 
1 1 1    1   22   36 o   79.656   0.9117   63.481   1.4519   64.455   2.0877   62.570   2.0205   80.246   1.3008   79.066   1.2777 1.180656 1.823371 
1 1 1    1   22   37 o  107.478   0.8214  115.580   1.7651  114.392   2.4640  116.833   2.5299  106.911   1.1523  108.045   1.1708 -1.133522 1.642737 
1 1 1    1   22   38 o   56.406   0.8374   31.846   0.9440   31.858   1.3602   31.834   1.3112   56.416   1.2056   56.396   1.1625 0.1945114E-01 1.674719 
1 1 1    1   22   39 o   53.232   0.8262   28.364   0.8795   28.426   1.2543   28.303   1.2335   53.289   1.1769   53.174   1.1599 0.1145363 1.652384 
1 1 1    1   22   40 o  110.219   0.7378  121.561   1.6258  122.804   2.3316  120.385   2.2683  110.766   1.0525  109.671   1.0341 1.094246 1.475523 
1 1 1    1   22   41 o   33.938   0.9586   11.544   0.6470   11.477   0.9664   11.599   0.8711   33.845   1.4276   34.031   1.2798 -0.1855850 1.917276 
1 1 1    1   22   42 o  107.178   0.7015  114.994   1.5037  115.212   2.1274  114.775   2.1257  107.280   0.9915  107.077   0.9926 0.2037888 1.403005 
1 1 1    1   22   43 o   32.980   0.9703   10.992   0.6346   11.975   0.8708   9.8771   0.9269   34.573   1.2593   31.387   1.4765 3.185686 1.940581 
1 1 1    1   22   44 o   48.126   0.6875   23.175   0.6615   23.874   0.9501   22.517   0.9215   48.830   0.9729   47.422   0.9716 1.407654 1.374954 
1 1 1    1   22   45 o   68.896   0.6127   47.530   0.8442   48.003   1.1880   47.047   1.1998   69.243   0.8579   68.549   0.8752 0.6946564 1.225498 
1 1 1    1   22   46 o   25.578   0.9507   6.6382   0.4807   7.3288   0.6566   5.8400   0.7058   27.036   1.2142   24.120   1.4632 2.916166 1.901384 
1 1 1    1   22   47 o   27.499   1.0232   7.5072   0.5414   7.9148   0.9088   7.2830   0.6740   28.056   1.6197   26.943   1.2509 1.113022 2.046464 
1 1 1    1   22   48 o   25.621   0.7860   6.6524   0.3957   6.9954   0.5217   6.1878   0.6072   26.415   0.9876   24.827   1.2230 1.588388 1.571912 
1 1 1    1   22   49 o   43.061   0.4939   18.566   0.4222   18.536   0.5638   18.604   0.6371   43.026   0.6552   43.097   0.7392 -0.7102966E-01 0.9877693 
1 1 1    1   22   50 o   31.613   0.6255   10.020   0.2981   10.019   0.3275   10.023   0.7196   31.638   0.5176   31.588   1.1390 0.4977226E-01 1.251081 
1 1 1    1   22   51 o   33.117   0.7059   11.015   0.4675   11.171   0.6658   10.863   0.6566   33.348   0.9983   32.886   0.9983 0.4621086 1.411807 
1 1 1    1   22   52 o   17.336   1.1018   3.0735   0.3777   3.5160   0.5266   2.6047   0.5421   18.654   1.4116   16.019   1.6920 2.634678 2.203522 
1 1 1    1   22   53 o   17.291   1.0322   3.0634   0.3526   3.5153   0.4907   2.5811   0.5070   18.645   1.3159   15.936   1.5907 2.709221 2.064426 
1 1 1    1   22   54 o   21.504   0.7475   4.6643   0.3215   4.6390   0.4517   4.6903   0.4575   21.445   1.0532   21.562   1.0610 -0.1170177 1.494937 
1 1 1    1   22   55 o   9.6291   1.5441   0.9963   0.2906   0.8792   0.3950   1.1344   0.4289   9.0034   2.2077   10.255   2.1593 -1.251367 3.088121 
1 1 1    1   22   56 o   10.791   1.1880   1.2028   0.2563   1.2333   0.3619   1.1722   0.3631   10.933   1.6548   10.649   1.7049 0.2843266 2.375968 
1 1 1    1   22   57 o   5.7848   1.5373   0.2825   0.2435   0.1894   0.3715   0.3526   0.3223   5.5242   2.2139   6.0454   2.1335 -0.5211883 3.074663 
1 1 1    1   22   58 o   21.708   0.5910   4.8646   0.2476   5.1973   0.3181   4.3535   0.3943   22.705   0.7006   20.710   0.9519 1.995516 1.181925 
1 1 1    1   22   59 o   10.805   0.9533   1.2330   0.2017   1.4107   0.2739   1.0225   0.2980   11.719   1.1685   9.8914   1.5065 1.827994 1.906519 
1 1 1    1   22   60 o   12.100   0.7252   1.5021   0.1754   1.4582   0.2442   1.5490   0.2522   11.918   1.0246   12.283   1.0266 -0.3648300 1.450444 
1 1 1    1   22   61 o   4.8822   1.2521   0.2365   0.1547   0.1839   0.2657   0.2636   0.1904   4.7921   1.8884   4.9722   1.6449 -0.1800971 2.504298 
1 1 1    1   22   62 o   22.657   0.3528   5.3221   0.1309   4.9412   0.2776   5.4309   0.1484   22.056   0.6294   23.257   0.3191 -1.201389 0.7056499 
1 1 1    1   22   63 o   10.802   0.5600   1.1915   0.1159   1.2428   0.1955   1.1637   0.1440   10.936   0.8940   10.669   0.6747 0.2667704 1.120043 
1 1 1    1   22   64 o   7.7780   0.7056   0.6518   0.1029   0.6026   0.1749   0.6779   0.1273   7.4684   1.1712   8.0877   0.7871 -0.6193247 1.411109 
1 1 1    1   22   65 o   2.9680   0.8857   0.0089   0.0984  -0.1360   0.1574   0.1020   0.1261   2.5345   1.1926   3.4016   1.3099 -0.8671362 1.771498 
1 1 1    1   22   66 o   6.9692   0.6682   0.5244   0.0930   0.5213   0.1350   0.5271   0.1282   6.9342   0.9737   7.0042   0.9154 -0.7006788E-01 1.336450 
1 1 1    1   22   67 o   3.2163   0.9183   0.0748   0.0917   0.1584   0.1441   0.0179   0.1189   3.7281   1.4101   2.7044   1.1769 1.023648 1.836699 
1 1 1    1   22   68 o   2.6732   0.8114   0.0209   0.0811  -0.0627   0.1306   0.0733   0.1034   2.4278   1.1258   2.9186   1.1687 -0.4908502 1.622721 
1 1 1    1   22   69 o   4.9472   0.8529   0.2984   0.0837   0.3049   0.1186   0.2919   0.1183   5.0087   1.1981   4.8858   1.2141 0.1229129 1.705710 
1 1 1    1   22   70 o   2.8382   0.8280   0.0536   0.0774   0.0146   0.1105   0.0911   0.1084   2.5957   1.1320   3.0808   1.2087 -0.4850974 1.656040 
1 1 1    1   22   71 o   3.8605   0.9052   0.1827   0.0814   0.1747   0.1224   0.1890   0.1091   3.7914   1.3171   3.9296   1.2419 -0.1381764 1.810301 
1 1 1    1   22   72 o   4.0703   0.7959   0.1986   0.0669   0.1982   0.0934   0.1990   0.0960   4.0718   1.1145   4.0688   1.1366 0.3076077E-02 1.591800 
1 1 1    1   22   73 o   2.1365   0.6884  -0.0357   0.0653  -0.0343   0.0924  -0.0371   0.0924   2.1433   0.9759   2.1297   0.9713 0.1358819E-01 1.376896 
1 1 1    1   22   74 o   2.6385   0.7345   0.0575   0.0573   0.0404   0.0810   0.0746   0.0812   2.4906   1.0199   2.7864   1.0572 -0.2958541 1.468986 
1 1 1    1   22   75 o   2.2358   0.6643   0.0210   0.0504   0.0166   0.0716   0.0254   0.0710   2.2042   0.9347   2.2673   0.9443 -0.6315804E-01 1.328679 
1 1 1    1   23    0 o  148.492   1.8907  220.756   7.9353  220.756   7.9353  220.756   7.9353  148.492   2.6739  148.492   2.6739 0.000000 0.000000 
1 1 1    1   23    1 o  263.795   2.1477  694.634   11.309  672.176   15.431  720.695   16.623  259.202   2.9766  268.389   3.0968 -9.186646 4.295367 
1 1 1    1   23    2 o  206.921   1.7498  428.408   7.2303  430.190   9.9650  426.427   10.507  207.378   2.4026  206.465   2.5445 0.9129639 3.499569 
1 1 1    1   23    3 o  267.408   2.0435  715.326   10.927  719.222   15.610  711.582   15.301  268.121   2.9110  266.695   2.8687 1.426147 4.086976 
1 1 1    1   23    4 o  187.290   2.1112  351.025   7.9021  353.039   10.983  348.864   11.377  187.849   2.9235  186.731   3.0465 1.117935 4.222316 
1 1 1    1   23    5 o  186.135   1.9369  343.388   6.9358  358.248   11.623  335.170   8.6436  189.223   3.0711  183.047   2.3610 6.176041 3.873793 
1 1 1    1   23    6 o  349.921   2.1445  1225.08   15.006  1226.66   21.414  1223.56   21.034  350.140   3.0580  349.701   3.0075 0.4388733 4.289071 
1 1 1    1   23    7 o  144.540   1.4889  208.266   4.2764  214.990   6.4684  203.045   5.6997  146.603   2.2061  142.476   2.0002 4.127106 2.977886 
1 1 1    1   23    8 o  251.407   1.6606  632.385   8.3455  635.729   11.640  628.846   11.972  252.093   2.3087  250.721   2.3875 1.371307 3.321133 
1 1 1    1   23    9 o  441.804   2.4645  1953.44   21.776  1942.91   30.609  1964.24   30.985  440.599   3.4736  443.009   3.4971 -2.409332 4.929063 
1 1 1    1   23   10 f  232.929   1.5041  543.088   7.0003  533.612   10.070  551.952   9.7385  230.959   2.1800  234.899   2.0729 -3.939438 3.008196 
1 1 1    1   23   11 o  213.751   1.6281  457.106   6.9598  451.953   9.8423  462.260   9.8431  212.546   2.3153  214.956   2.2896 -2.411057 3.256202 
1 1 1    1   23   12 o  115.557   1.4177  133.573   3.2674  133.474   4.4579  133.689   4.8030  115.512   1.9296  115.602   2.0774 -0.8978271E-01 2.835320 
1 1 1    1   23   13 o  190.808   1.2999  364.021   4.9595  356.862   6.9167  371.597   7.1151  188.878   1.8310  192.738   1.8458 -3.859543 2.599896 
1 1 1    1   23   14 o  269.066   1.5578  724.215   8.3820  730.324   11.962  718.322   11.749  270.181   2.2137  267.953   2.1923 2.228027 3.115554 
1 1 1    1   23   15 o  294.868   1.6594  869.924   9.7860  865.260   13.785  874.662   13.894  294.071   2.3439  295.664   2.3497 -1.592926 3.318851 
1 1 1    1   23   16 o  143.532   1.4030  205.959   4.0247  209.639   5.8218  202.591   5.5702  144.758   2.0109  142.306   1.9571 2.452438 2.806035 
1 1 1    1   23   17 o   50.213   1.8536   25.190   1.8589   26.022   2.7149   24.455   2.5507   50.991   2.6621   49.434   2.5799 1.557339 3.707105 
1 1 1    1   23   18 o  267.965   1.5235  718.445   8.1648  714.643   11.513  722.293   11.581  267.251   2.1540  268.678   2.1551 -1.426544 3.046989 
1 1 1    1   23   19 o   40.442   2.0660   16.481   1.6576   14.200   2.3596   18.704   2.3291   37.658   3.1329   43.226   2.6941 -5.568375 4.132020 
1 1 1    1   23   20 o   86.583   1.1626   74.956   2.0125   76.459   2.8929   73.547   2.8015   87.423   1.6546   85.743   1.6337 1.680328 2.325161 
1 1 1    1   23   21 o  118.034   1.0800  139.411   2.5486  141.189   3.5726  137.569   3.6367  118.801   1.5036  117.267   1.5506 1.533966 2.159923 
1 1 1    1   23   22 o   98.972   1.0491   97.988   2.0761   95.229   2.9231  100.796   2.9492   97.567   1.4980  100.378   1.4690 -2.811905 2.098126 
1 1 1    1   23   23 o  141.621   1.0650  200.688   3.0121  199.976   4.3780  201.328   4.1506  141.380   1.5483  141.861   1.4629 -0.4805298 2.130083 
1 1 1    1   23   24 o   34.772   1.9234   12.117   1.3335   12.020   1.9601   12.200   1.8194   34.640   2.8292   34.903   2.6064 -0.2629280 3.846761 
1 1 1    1   23   25 o   19.484   3.1616   3.9847   1.2059   3.6953   1.7624   4.2394   1.6537   18.803   4.6955   20.165   4.2350 -1.362219 6.323249 
1 1 1    1   23   26 o  176.454   1.0943  311.446   3.8603  315.491   5.5511  307.658   5.3720  177.562   1.5631  175.346   1.5318 2.215973 2.188585 
1 1 1    1   23   27 o   55.545   1.1528   30.941   1.2776   29.701   1.8487   32.075   1.7677   54.476   1.6968   56.615   1.5611 -2.139156 2.305691 
1 1 1    1   23   28 o   39.978   1.4384   15.987   1.1486   17.160   1.6513   14.886   1.5988   41.400   1.9943   38.557   2.0733 2.842567 2.876771 
1 1 1    1   23   29 f   81.235   0.9920   65.932   1.6025   66.975   2.4062   65.101   2.1482   81.809   1.4706   80.661   1.3316 1.147438 1.983940 
1 1 1    1   23   30 o   12.649   3.0844   1.4586   0.9490   1.3106   1.3978   1.5851   1.2926   12.401   4.4364   12.897   4.2861 -0.4965696 6.168714 
1 1 1    1   23   31 o  164.252   1.0042  269.966   3.2981  272.180   4.7192  267.852   4.6111  164.909   1.4308  163.595   1.4093 1.314468 2.008338 
1 1 1    1   23   32 o  177.664   1.0425  315.763   3.7019  320.870   5.3482  311.065   5.1292  179.040   1.4936  176.288   1.4548 2.752197 2.084989 
1 1 1    1   23   33 o   55.857   0.9464   31.118   1.0485   32.047   1.5990   30.417   1.3886   56.583   1.4130   55.131   1.2594 1.452122 1.892806 
1 1 1    1   23   34 o  141.701   0.8941  200.918   2.5332  202.687   3.6331  199.245   3.5339  142.307   1.2765  141.096   1.2523 1.210999 1.788229 
1 1 1    1   23   35 o   99.334   0.7602   98.722   1.5100   97.869   2.1116   99.615   2.1601   98.896   1.0676   99.773   1.0825 -0.8772659 1.520362 
1 1 1    1   23   36 o   44.834   1.0269   20.179   0.9069   19.823   1.4036   20.434   1.1883   44.488   1.5775   45.179   1.3151 -0.6915512 2.053731 
1 1 1    1   23   37 o   54.240   0.8801   29.452   0.9546   29.391   1.3563   29.512   1.3439   54.184   1.2516   54.296   1.2376 -0.1116142 1.760134 
1 1 1    1   23   38 o   69.457   0.7744   48.277   1.0756   48.970   1.5376   47.613   1.5053   69.945   1.0991   68.970   1.0913 0.9756012 1.548864 
1 1 1    1   23   39 o   92.802   0.7164   86.128   1.3231   85.484   1.7815   86.921   1.9759   92.419   0.9638   93.185   1.0602 -0.7657013 1.432813 
1 1 1    1   23   40 o  103.025   0.7111  106.253   1.4651  107.142   2.0706  105.363   2.0733  103.457   1.0007  102.594   1.0104 0.8634109 1.422119 
1 1 1    1   23   41 o   28.435   1.1141   8.0628   0.6296   8.4968   0.9548   7.7288   0.8375   29.105   1.6402   27.765   1.5082 1.340029 2.228240 
1 1 1    1   23   42 o   18.716   1.4838   3.5055   0.5513   3.6532   0.8393   3.3935   0.7310   19.056   2.2023   18.377   1.9890 0.6795845 2.967540 
1 1 1    1   23   43 o   42.610   0.7907   18.201   0.6717   18.353   0.9164   18.025   0.9875   42.805   1.0705   42.415   1.1641 0.3900871 1.581488 
1 1 1    1   23   44 o   48.656   0.6919   23.715   0.6730   24.577   0.9541   22.862   0.9496   49.537   0.9630   47.775   0.9938 1.762138 1.383853 
1 1 1    1   23   45 o   11.301   2.1750   1.3423   0.5060   1.2193   0.7176   1.4638   0.7135   10.827   3.1346   11.776   3.0161 -0.9492464 4.350008 
1 1 1    1   23   46 o   26.580   1.1086   7.0565   0.5565   7.2482   0.9666   6.9615   0.6807   26.825   1.8016   26.335   1.2923 0.4894390 2.217205 
1 1 1    1   23   47 o   41.430   0.5810   17.180   0.4807   16.928   0.6590   17.466   0.7026   41.108   0.8016   41.753   0.8414 -0.6447678 1.162100 
1 1 1    1   23   48 f   8.3711   1.8909   0.6982   0.3547   0.6520   0.4722   0.7580   0.5372   8.0736   2.5876   8.6686   2.7579 -0.5950041 3.781803 
1 1 1    1   23   49 o   31.034   0.6596   9.5109   0.3719   9.3081   0.4396   10.022   0.6979   30.481   0.7211   31.588   1.1046 -1.107445 1.319152 
1 1 1    1   23   50 o   22.787   0.6260   5.0558   0.2736   4.6988   0.3366   5.7507   0.4696   21.646   0.7774   23.927   0.9813 -2.280901 1.251913 
1 1 1    1   23   51 o   52.058   0.3971   27.122   0.4107   26.936   0.5490   27.357   0.6189   51.861   0.5293   52.255   0.5922 -0.3943253 0.7942132 
1 1 1    1   23   52 o   20.965   0.9828   4.6330   0.3883   5.1057   0.4906   3.8398   0.6354   22.507   1.0898   19.423   1.6357 3.084045 1.965510 
1 1 1    1   23   53 o   20.740   0.7820   4.3487   0.3222   5.0072   0.4622   3.7260   0.4495   22.281   1.0371   19.198   1.1706 3.083176 1.563979 
1 1 1    1   23   54 o   35.906   0.4739   12.947   0.3403   12.982   0.4805   12.912   0.4821   35.955   0.6682   35.857   0.6722 0.9809113E-01 0.9478394 
1 1 1    1   23   55 o   12.878   0.9560   1.6987   0.2453   1.5481   0.3487   1.8463   0.3452   12.297   1.4179   13.458   1.2826 -1.160888 1.911935 
1 1 1    1   23   56 o   8.1089   1.4165   0.7103   0.2295   0.8780   0.3416   0.5724   0.3098   8.9721   1.9580   7.2457   2.0474 1.726398 2.832994 
1 1 1    1   23   57 f   13.129   0.8442   1.8047   0.2164   1.4716   0.3209   2.0824   0.2929   11.952   1.3425   14.305   1.0239 -2.353623 1.688376 
1 1 1    1   23   58 o   11.300   0.9210   1.3395   0.2041   1.1964   0.3100   1.4490   0.2711   10.717   1.4463   11.884   1.1408 -1.167322 1.842080 
1 1 1    1   23   59 o   4.9438   1.3348   0.2019   0.1873   0.1109   0.2752   0.2804   0.2557   4.5702   1.8772   5.3175   1.8981 -0.7473040 2.669607 
1 1 1    1   23   60 o   5.8051   1.2778   0.3687   0.1624   0.4413   0.2532   0.3179   0.2117   6.2239   1.8779   5.3863   1.7334 0.8375707 2.555650 
1 1 1    1   23   61 o   5.9424   1.2436   0.3931   0.1600   0.5291   0.2436   0.2899   0.2122   6.7390   1.7803   5.1457   1.7369 1.593301 2.487226 
1 1 1    1   23   62 o   14.133   0.6273   2.1537   0.1593   1.8758   0.2875   2.2769   0.1914   13.324   1.0788   14.941   0.6406 -1.616876 1.254689 
1 1 1    1   23   63 o   4.2441   1.0617   0.1938   0.1184   0.0606   0.2055   0.2600   0.1449   3.7232   1.5815   4.7651   1.4170 -1.041906 2.123421 
1 1 1    1   23   64 o   4.8232   0.9832   0.2761   0.0999   0.2344   0.1634   0.3011   0.1263   4.5153   1.5241   5.1310   1.2424 -0.6157012 1.966336 
1 1 1    1   23   65 f   2.6647   0.8549  -0.0560   0.0952   0.0215   0.1581  -0.1000   0.1192   3.1086   1.3549   2.2208   1.0430 0.8877776 1.709829 
1 1 1    1   23   66 o   4.4762   0.8939   0.2568   0.0840   0.1866   0.1498   0.2890   0.1015   3.9494   1.4484   5.0031   1.0480 -1.053749 1.787790 
1 1 1    1   23   67 o   2.6673   0.8455  -0.0315   0.0933   0.0627   0.1470  -0.0950   0.1207   3.1270   1.3331   2.2076   1.0404 0.9193978 1.691065 
1 1 1    1   23   68 o   3.2167   0.8818   0.1054   0.0808   0.0771   0.1328   0.1220   0.1018   3.1255   1.2961   3.3080   1.1961 -0.1824782 1.763668 
1 1 1    1   23   69 o   5.2911   0.7055   0.3555   0.0582   0.2536   0.1239   0.3843   0.0659   4.4928   1.3031   6.0894   0.5410 -1.596590 1.410932 
1 1 1    1   23   70 o   4.0942   0.7218   0.2141   0.0590   0.2477   0.0692   0.1248   0.1128   4.8244   0.7171   3.3641   1.2529 1.460370 1.443588 
1 1 1    1   23   71 o   2.8744   0.8525   0.0355   0.0829  -0.0182   0.1071   0.1157   0.1309   2.3868   1.0728   3.3620   1.3252 -0.9751883 1.704993 
1 1 1    1   23   72 o   2.8664   0.7901   0.0754   0.0656   0.0614   0.0961   0.0876   0.0897   2.7794   1.1210   2.9535   1.1138 -0.1740716 1.580287 
1 1 1    1   23   73 o   3.8013   0.7588   0.1699   0.0596   0.1754   0.0928   0.1661   0.0777   3.8300   1.1330   3.7726   1.0095 0.5733633E-01 1.517552 
1 1 1    1   23   74 o   3.2583   0.7492   0.1180   0.0576   0.1625   0.0836   0.0777   0.0796   3.7112   1.0682   2.8055   1.0509 0.9057105 1.498497 
1 1 1    1   24    0 o  144.009   2.3929  207.826   9.7347  207.826   9.7347  207.826   9.7347  144.009   3.3841  144.009   3.3841 0.000000 0.000000 
1 1 1    1   24    1 o  224.489   1.6317  504.173   7.3258  502.211   10.349  506.144   10.372  224.051   2.3094  224.927   2.3056 -0.8758087 3.263336 
1 1 1    1   24    2 o  392.357   2.3573  1540.87   18.498  1537.56   26.150  1544.18   26.171  391.936   3.3360  392.779   3.3315 -0.8433533 4.714625 
1 1 1    1   24    3 o  292.501   1.8820  856.066   11.010  850.987   15.535  861.191   15.605  291.629   2.6635  293.372   2.6596 -1.743591 3.764009 
1 1 1    1   24    4 o   68.644   2.1503   47.245   2.9352   46.308   4.3683   48.016   3.9631   68.020   3.2111   69.269   2.8606 -1.249283 4.300508 
1 1 1    1   24    5 o  307.002   1.7098  943.010   10.491  943.494   14.562  942.488   15.126  307.087   2.3710  306.917   2.4642 0.1699829 3.419606 
1 1 1    1   24    6 o  144.643   1.2841  209.271   3.7145  208.629   5.2192  209.930   5.2876  144.418   1.8070  144.868   1.8250 -0.4493256 2.568213 
1 1 1    1   24    7 o  156.044   1.2787  243.554   3.9890  242.962   5.5630  244.181   5.7231  155.849   1.7848  156.238   1.8315 -0.3890686 2.557301 
1 1 1    1   24    8 o  237.412   1.7525  564.375   8.2931  568.982   11.300  558.997   12.209  238.469   2.3692  236.355   2.5829 2.113724 3.504907 
1 1 1    1   24    9 o  394.357   2.1631  1556.60   17.042  1556.39   23.549  1556.83   24.692  394.337   2.9859  394.376   3.1305 -0.3848267E-01 4.326196 
1 1 1    1   24   10 o  371.285   2.0088  1379.06   14.911  1360.03   20.740  1399.42   21.452  368.638   2.8130  373.933   2.8685 -5.294800 4.017626 
1 1 1    1   24   11 o   51.412   2.0243   26.499   2.0769   27.250   2.8692   25.672   3.0103   52.181   2.7493   50.644   2.9720 1.536579 4.048644 
1 1 1    1   24   12 f   81.623   1.3644   66.362   2.2192   63.493   2.9893   69.884   3.3122   79.667   1.8761   83.579   1.9815 -3.911621 2.728752 
1 1 1    1   24   13 o   80.044   1.3126   64.104   2.1010   64.712   2.9550   63.481   2.9876   80.428   1.8371   79.659   1.8753 0.7692337 2.625139 
1 1 1    1   24   14 o   35.530   2.4052   12.696   1.6866   15.377   2.4222   10.174   2.3497   39.191   3.0903   31.870   3.6865 7.320850 4.810411 
1 1 1    1   24   15 o   81.043   1.2833   65.856   2.0730   63.678   3.0308   67.770   2.8416   79.779   1.8995   82.306   1.7262 -2.526817 2.566679 
1 1 1    1   24   16 o  108.671   1.0708  118.137   2.3271  118.943   3.2834  117.324   3.2987  109.043   1.5055  108.298   1.5230 0.7448654 2.141506 
1 1 1    1   24   17 o  229.137   1.3619  525.526   6.2216  522.931   9.1591  527.748   8.4776  228.606   2.0032  229.668   1.8456 -1.061127 2.723842 
1 1 1    1   24   18 o  221.084   1.2591  489.021   5.5673  490.857   7.9090  487.217   7.8381  221.495   1.7854  220.673   1.7760 0.8220978 2.518247 
1 1 1    1   24   19 o  121.744   1.1154  147.428   2.6628  152.536   4.2345  144.087   3.4247  123.474   1.7148  120.015   1.4268 3.459000 2.230720 
1 1 1    1   24   20 o  112.914   1.1333  127.821   2.4881  126.422   4.0097  128.697   3.1728  112.404   1.7836  113.424   1.3986 -1.020111 2.266583 
1 1 1    1   24   21 o  257.250   1.3808  662.234   7.1036  668.089   10.123  656.552   9.9708  258.370   1.9590  256.131   1.9464 2.239288 2.761572 
1 1 1    1   24   22 o  150.450   1.0640  226.355   3.1991  229.320   4.6289  223.644   4.4264  151.391   1.5288  149.509   1.4803 1.882660 2.128037 
1 1 1    1   24   23 o  149.390   0.9822  223.277   2.9344  222.024   4.1329  224.550   4.1672  148.968   1.3872  149.812   1.3908 -0.8447113 1.964330 
1 1 1    1   24   24 o   85.477   0.9741   73.196   1.6613   71.588   2.4193   74.631   2.2853   84.585   1.4301   86.368   1.3230 -1.782921 1.948196 
1 1 1    1   24   25 f   78.941   0.9545   62.343   1.5069   63.477   2.1438   61.235   2.1186   79.651   1.3458   78.231   1.3540 1.419571 1.909044 
1 1 1    1   24   26 o  160.341   0.9801  257.220   3.1427  259.462   4.4780  255.044   4.4117  161.029   1.3904  159.653   1.3816 1.376328 1.960174 
1 1 1    1   24   27 o   61.205   0.9794   37.478   1.1985   37.767   1.7200   37.205   1.6709   61.434   1.3999   60.976   1.3701 0.4576683 1.958795 
1 1 1    1   24   28 o  157.947   0.9975  249.856   3.1452  253.100   4.3336  246.245   4.5720  159.035   1.3625  156.859   1.4574 2.176392 1.995043 
1 1 1    1   24   29 o   59.914   0.9529   35.884   1.1409   37.909   1.6420   33.993   1.5864   61.548   1.3339   58.281   1.3610 3.267036 1.905723 
1 1 1    1   24   30 o   32.253   1.4207   10.353   0.9097   12.283   1.3418   8.7119   1.2374   35.018   1.9159   29.487   2.0983 5.530897 2.841383 
1 1 1    1   24   31 o  146.407   0.9169  214.498   2.6846  216.160   3.8259  212.886   3.7681  146.965   1.3016  145.849   1.2918 1.116272 1.833822 
1 1 1    1   24   32 o   34.699   1.2260   12.051   0.8488   12.179   1.2463   11.941   1.1593   34.869   1.7871   34.530   1.6788 0.3394356 2.451917 
1 1 1    1   24   33 o   86.607   0.7768   75.146   1.3419   73.784   1.9609   76.346   1.8402   85.865   1.1419   87.348   1.0533 -1.482986 1.553514 
1 1 1    1   24   34 o   98.230   0.7410   96.553   1.4556   96.953   2.0750   96.165   2.0425   98.431   1.0541   98.030   1.0418 0.4000702 1.482003 
1 1 1    1   24   35 o   11.896   2.6354   1.4200   0.7024   1.1678   1.0501   1.6241   0.9449   11.254   3.8626   12.538   3.5861 -1.284159 5.270703 
1 1 1    1   24   36 o   70.813   0.7517   50.097   1.0613   51.287   1.5726   49.101   1.4382   71.582   1.0984   70.044   1.0266 1.537453 1.503488 
1 1 1    1   24   37 o  131.079   0.8113  171.968   2.1245  172.893   3.0812  171.129   2.9332  131.412   1.1723  130.746   1.1217 0.6656342 1.622538 
1 1 1    1   24   38 o   35.891   1.0199   12.810   0.7248   13.575   1.1190   12.257   0.9514   36.803   1.5202   34.979   1.3600 1.824554 2.039719 
1 1 1    1   24   39 o   24.966   1.5033   6.2617   0.7504   6.4753   1.0702   6.0551   1.0525   25.386   2.1079   24.546   2.1438 0.8394260 3.006557 
1 1 1    1   24   40 o   69.824   0.7582   48.834   1.0583   49.369   1.4798   48.274   1.5140   70.217   1.0538   69.431   1.0903 0.7862701 1.516308 
1 1 1    1   24   41 o   77.026   0.7408   59.435   1.1404   58.872   1.6399   59.962   1.5868   76.670   1.0695   77.381   1.0253 -0.7109451 1.481572 
1 1 1    1   24   42 o   22.403   1.2926   4.9185   0.5698   5.7573   0.9114   4.3806   0.7300   23.926   1.9047   20.880   1.7480 3.046539 2.585233 
1 1 1    1   24   43 o   51.446   0.7045   26.334   0.7103   27.387   1.1331   25.652   0.9116   52.280   1.0837   50.613   0.9006 1.667183 1.409079 
1 1 1    1   24   44 o   45.649   0.6486   20.865   0.5920   20.286   0.8288   21.468   0.8459   45.003   0.9208   46.295   0.9136 -1.292339 1.297149 
1 1 1    1   24   45 o   42.834   0.7347   18.423   0.6256   18.137   0.9337   18.655   0.8427   42.526   1.0978   43.141   0.9766 -0.6155243 1.469357 
1 1 1    1   24   46 o   50.462   0.5458   25.495   0.5499   25.304   0.7544   25.712   0.8033   50.263   0.7504   50.661   0.7928 -0.3980484 1.091655 
1 1 1    1   24   47 o   25.658   0.7675   6.5799   0.3921   6.3329   0.5260   6.8888   0.5881   25.122   1.0469   26.194   1.1226 -1.072542 1.534974 
1 1 1    1   24   48 o   29.045   0.7184   8.6345   0.3995   9.0936   0.5051   7.8678   0.6528   30.114   0.8387   27.975   1.1667 2.138866 1.436846 
1 1 1    1   24   49 o   43.102   0.4618   18.642   0.3969   18.966   0.5431   18.269   0.5815   43.510   0.6241   42.695   0.6809 0.8148308 0.9236959 
1 1 1    1   24   50 o   22.736   0.6144   5.1951   0.2739   5.2110   0.3542   5.1715   0.4318   22.789   0.7772   22.683   0.9519 0.1058235 1.228851 
1 1 1    1   24   51 o   28.328   0.4681   8.1354   0.2466   8.2899   0.2998   7.8120   0.4338   28.765   0.5211   27.891   0.7777 0.8736553 0.9361595 
1 1 1    1   24   52 f   36.438   0.3180   13.290   0.2217   13.268   0.2759   13.331   0.3726   36.404   0.3789   36.473   0.5108 -0.6892014E-01 0.6360173 
1 1 1    1   24   53 o   12.820   1.1059   1.6998   0.2793   2.0186   0.3933   1.3756   0.3966   14.075   1.3972   11.565   1.7147 2.510221 2.211836 
1 1 1    1   24   54 o   9.0995   1.4261   0.8989   0.2529   0.8520   0.3512   0.9494   0.3644   8.8477   2.0273   9.3513   2.0063 -0.5036087 2.852199 
1 1 1    1   24   55 o   17.444   0.6809   3.0843   0.2373   2.9039   0.3340   3.2683   0.3372   16.923   0.9868   17.966   0.9385 -1.042324 1.361853 
1 1 1    1   24   56 o   6.7336   1.4520   0.4917   0.2128   0.5183   0.3132   0.4688   0.2901   6.8888   2.0908   6.5784   2.0153 0.3104057 2.903975 
1 1 1    1   24   57 o   9.9688   1.0163   1.0381   0.1997   1.0173   0.3075   1.0533   0.2626   9.8460   1.5618   10.092   1.3009 -0.2457476 2.032607 
1 1 1    1   24   58 o   7.2696   1.2309   0.5812   0.1795   0.7817   0.2659   0.4133   0.2433   8.4350   1.6346   6.1041   1.8408 2.330955 2.461772 
1 1 1    1   24   59 o   9.3032   0.8314   0.9188   0.1516   0.8071   0.2289   1.0059   0.2023   8.7440   1.3089   9.8624   1.0256 -1.118409 1.662883 
1 1 1    1   24   60 o   5.4875   1.1658   0.3442   0.1401   0.2795   0.2097   0.3962   0.1882   5.0706   1.7265   5.9045   1.5672 -0.8338189 2.331696 
1 1 1    1   24   61 o   6.7835   1.0752   0.5213   0.1409   0.5784   0.2179   0.4802   0.1847   7.0736   1.5806   6.4935   1.4582 0.5800815 2.150477 
1 1 1    1   24   62 o   5.4562   1.1192   0.3544   0.1287   0.3258   0.2022   0.3738   0.1669   5.2455   1.6944   5.6668   1.4628 -0.4213123 2.238448 
1 1 1    1   24   63 f   15.113   0.3949   2.3293   0.1181   2.3521   0.1808   2.3124   0.1560   15.155   0.5964   15.070   0.5176 0.8467484E-01 0.7897042 
1 1 1    1   24   64 o   3.2955   0.9985   0.0280   0.1187   0.1242   0.1815  -0.0437   0.1568   3.7730   1.5330   2.8181   1.2799 0.9549885 1.997080 
1 1 1    1   24   65 o   10.152   0.5145   1.1939   0.0751   0.9337   0.1764   1.2515   0.0830   9.2027   0.9585   11.101   0.3741 -1.898149 1.028913 
1 1 1    1   24   66 o   4.5044   0.9968   0.2594   0.0978   0.2758   0.1604   0.2496   0.1233   4.5498   1.5098   4.4590   1.3021 0.9088421E-01 1.993692 
1 1 1    1   24   67 o   4.6033   0.8727   0.2802   0.0850   0.1753   0.1461   0.3339   0.1045   3.8183   1.4252   5.3882   1.0075 -1.569845 1.745343 
1 1 1    1   24   68 o   3.1254   0.8737   0.0888   0.0772   0.1180   0.1326   0.0738   0.0949   3.3841   1.3338   2.8666   1.1288 0.5174456 1.747377 
1 1 1    1   24   69 o   2.9029   0.8195   0.0723   0.0731  -0.0023   0.1328   0.1047   0.0876   2.7030   1.2054   3.1028   1.1106 -0.3997662 1.639051 
1 1 1    1   24   70 o   2.5605   0.7722   0.0266   0.0699   0.0100   0.1025   0.0410   0.0956   2.4940   1.0889   2.6270   1.0952 -0.1330121 1.544344 
1 1 1    1   24   71 o   3.3807   0.8085   0.1317   0.0656   0.1542   0.0913   0.1077   0.0944   3.6061   1.1361   3.1554   1.1506 0.4507110 1.616974 
1 1 1    1   24   72 o   2.5091   0.7272   0.0315   0.0602   0.0785   0.0877  -0.0105   0.0828   2.8605   1.0947   2.1577   0.9577 0.7027678 1.454457 
1 1 1    1   24   73 o   3.0264   0.7049   0.1011   0.0501   0.1248   0.0718   0.0785   0.0701   3.2928   1.0010   2.7600   0.9927 0.5327699 1.409740 
1 1 1    1   25    0 o   13.959   5.2575   2.8322   2.7829   2.8322   2.7829   2.8322   2.7829   13.959   7.4352   13.959   7.4352 0.000000 0.000000 
1 1 1    1   25    1 o  244.820   1.5158  599.785   7.4143  596.808   10.716  602.518   10.269  244.234   2.1939  245.406   2.0922 -1.171097 3.031579 
1 1 1    1   25    2 o  434.236   2.4859  1886.84   21.542  1870.04   29.436  1906.21   31.609  432.173   3.4056  436.298   3.6224 -4.124908 4.971866 
1 1 1    1   25    3 o   66.772   1.7443   44.542   2.3265   43.264   3.1947   45.986   3.3946   65.755   2.4293   67.790   2.5037 -2.035576 3.488572 
1 1 1    1   25    4 f  228.328   1.4143  521.384   6.4559  515.437   8.9881  527.722   9.2789  226.984   1.9799  229.671   2.0200 -2.687088 2.828537 
1 1 1    1   25    5 o   89.860   1.4090   80.789   2.5321   81.317   3.5657   80.252   3.5963   90.157   1.9775   89.563   2.0077 0.5933685 2.818063 
1 1 1    1   25    6 o  312.114   1.8279  974.869   11.410  972.361   16.067  977.419   16.205  311.710   2.5773  312.518   2.5926 -0.8081665 3.655704 
1 1 1    1   25    7 o  130.976   1.4453  171.704   3.7653  172.345   5.0716  170.917   5.6204  131.252   1.9320  130.700   2.1501 0.5519104 2.890618 
1 1 1    1   25    8 o  181.928   1.3132  331.121   4.7780  332.903   6.7519  329.332   6.7624  182.418   1.8507  181.437   1.8636 0.9814453 2.626369 
1 1 1    1   25    9 o   68.668   1.5634   47.184   2.1407   47.160   3.1516   47.205   2.9168   68.650   2.2954   68.686   2.1233 -0.3573608E-01 3.126833 
1 1 1    1   25   10 o  231.021   1.3860  533.973   6.4037  532.430   9.0284  535.536   9.0842  230.685   1.9569  231.357   1.9632 -0.6716461 2.771934 
1 1 1    1   25   11 o  116.759   1.5112  136.329   3.5269  138.809   5.0914  134.040   4.8903  117.778   2.1614  115.739   2.1127 2.039108 3.022441 
1 1 1    1   25   12 o  268.267   1.5260  720.091   8.1870  727.383   11.657  712.993   11.501  269.606   2.1619  266.927   2.1543 2.679565 3.052020 
1 1 1    1   25   13 o  241.197   1.5099  582.247   7.2729  580.840   10.571  583.512   10.022  240.915   2.1939  241.479   2.0751 -0.5631714 3.019806 
1 1 1    1   25   14 f   22.050   3.5557   5.0758   1.5331   5.0392   2.1306   5.1152   2.2078   21.969   4.9655   22.132   5.0907 -0.1634007 7.111348 
1 1 1    1   25   15 o  138.978   1.0789  193.111   2.9972  190.127   4.1545  196.349   4.3280  137.860   1.5068  140.096   1.5447 -2.236023 2.157876 
1 1 1    1   25   16 o   61.364   1.3309   37.590   1.6314   35.392   2.2470   40.041   2.3723   59.471   1.8891   63.257   1.8751 -3.785995 2.661729 
1 1 1    1   25   17 o  199.222   1.2247  397.091   4.8796  400.730   6.9473  393.547   6.8553  200.123   1.7358  198.321   1.7283 1.801300 2.449496 
1 1 1    1   25   18 o  103.959   1.1774  108.164   2.4056  108.274   3.1255  108.004   3.7677  104.029   1.5022  103.888   1.8133 0.1412659 2.354769 
1 1 1    1   25   19 o   74.084   1.2196   54.966   1.8056   52.847   2.5675   57.040   2.5397   72.669   1.7666   75.499   1.6819 -2.830513 2.439169 
1 1 1    1   25   20 o  172.524   1.1054  297.475   3.7981  294.035   5.1277  301.656   5.6534  171.425   1.4956  173.623   1.6281 -2.197922 2.210772 
1 1 1    1   25   21 o   57.105   1.2492   32.683   1.4057   32.376   2.1784   32.902   1.8401   56.871   1.9152   57.339   1.6045 -0.4681053 2.498486 
1 1 1    1   25   22 o  108.304   0.9219  117.365   1.9965  120.364   2.8287  114.388   2.8183  109.684   1.2895  106.925   1.3179 2.758408 1.843794 
1 1 1    1   25   23 o  185.897   1.0765  345.828   4.0024  346.257   5.6569  345.398   5.6638  186.013   1.5206  185.782   1.5243 0.2311401 2.153046 
1 1 1    1   25   24 o  155.581   0.9701  242.204   3.0185  241.003   4.2676  243.406   4.2699  155.194   1.3749  155.967   1.3689 -0.7722168 1.940148 
1 1 1    1   25   25 o   50.830   1.0974   25.850   1.1142   26.035   1.6209   25.685   1.5340   51.002   1.5890   50.659   1.5141 0.3422012 2.194864 
1 1 1    1   25   26 o   28.644   1.6743   8.2205   0.9584   8.2778   1.3847   8.1677   1.3279   28.738   2.4092   28.549   2.3257 0.1894989 3.348555 
1 1 1    1   25   27 o   65.420   0.9135   42.830   1.1952   42.444   1.6930   43.213   1.6876   65.126   1.2998   65.713   1.2841 -0.5873642 1.827070 
1 1 1    1   25   28 o  106.342   0.8524  113.207   1.8088  113.877   2.4791  112.446   2.6449  106.681   1.1619  106.004   1.2475 0.6770325 1.704827 
1 1 1    1   25   29 o   45.497   1.0456   20.717   0.9512   20.885   1.3641   20.558   1.3271   45.676   1.4932   45.318   1.4642 0.3582039 2.091295 
1 1 1    1   25   30 o   42.005   1.0660   17.656   0.8946   17.876   1.2985   17.457   1.2343   42.254   1.5365   41.757   1.4780 0.4967041 2.131974 
1 1 1    1   25   31 o   95.686   0.7604   91.600   1.4548   92.387   2.0845   90.853   2.0313   96.085   1.0847   95.286   1.0659 0.7997360 1.520790 
1 1 1    1   25   32 o  110.823   0.7946  122.702   1.7551  125.376   2.6045  120.477   2.3753  111.924   1.1635  109.722   1.0824 2.202278 1.589162 
1 1 1    1   25   33 o   80.354   0.7449   64.617   1.1970   64.574   1.6901   64.659   1.6956   80.328   1.0520   80.381   1.0548 -0.5280304E-01 1.489722 
1 1 1    1   25   34 o   74.765   0.7509   55.915   1.1217   56.595   1.6273   55.300   1.5484   75.196   1.0821   74.334   1.0415 0.8626022 1.501855 
1 1 1    1   25   35 o   97.028   0.7478   94.204   1.4509   95.576   2.0783   92.899   2.0264   97.717   1.0634   96.340   1.0517 1.377296 1.495654 
1 1 1    1   25   36 o   58.959   0.7660   34.725   0.9010   35.808   1.3298   33.806   1.2249   59.805   1.1118   58.113   1.0539 1.692158 1.531937 
1 1 1    1   25   37 o   33.223   1.1885   11.135   0.7817   10.564   1.1754   11.589   1.0467   32.447   1.8113   34.000   1.5393 -1.553333 2.376998 
1 1 1    1   25   38 o   61.781   0.7229   38.100   0.8880   39.243   1.3386   37.201   1.1867   62.603   1.0691   60.960   0.9734 1.643063 1.445809 
1 1 1    1   25   39 o   60.582   0.7648   36.772   0.9258   37.185   1.2859   36.329   1.3339   60.937   1.0551   60.227   1.1074 0.7094040 1.529582 
1 1 1    1   25   40 o   9.1501   2.3234   0.6629   0.5825  -0.0241   0.9155   1.1302   0.7550   7.7501   3.3163   10.550   3.2551 -2.799947 4.646837 
1 1 1    1   25   41 o   56.366   0.6522   31.798   0.7350   32.678   1.0541   30.966   1.0253   57.124   0.9227   55.608   0.9219 1.515865 1.304308 
1 1 1    1   25   42 o   56.460   0.7569   31.910   0.8507   32.285   1.2692   31.605   1.1462   56.755   1.1182   56.164   1.0204 0.5908279 1.513762 
1 1 1    1   25   43 o   33.826   0.8908   11.473   0.6024   11.802   0.8675   11.166   0.8371   34.295   1.2648   33.358   1.2547 0.9369125 1.781606 
1 1 1    1   25   44 o   20.413   1.3099   4.2030   0.5346   4.3774   0.7631   4.0350   0.7491   20.830   1.8316   19.995   1.8732 0.8352451 2.619873 
1 1 1    1   25   45 o   37.241   0.6834   13.918   0.5086   14.237   0.7099   13.582   0.7290   37.682   0.9420   36.800   0.9905 0.8817978 1.366863 
1 1 1    1   25   46 f   53.471   0.5075   28.637   0.5423   28.543   0.7511   28.740   0.7837   53.381   0.7036   53.562   0.7315 -0.1810074 1.014965 
1 1 1    1   25   47 o   24.530   0.7542   6.0318   0.3683   5.9001   0.4953   6.1948   0.5509   24.236   1.0218   24.824   1.1096 -0.5879612 1.508358 
1 1 1    1   25   48 o   36.623   0.5124   13.437   0.3746   13.280   0.5128   13.618   0.5486   36.396   0.7045   36.851   0.7443 -0.4548492 1.024848 
1 1 1    1   25   49 o   16.941   0.8544   2.9359   0.2849   3.2025   0.3823   2.6030   0.4272   17.834   1.0718   16.049   1.3308 1.785288 1.708772 
1 1 1    1   25   50 o   14.643   0.8688   2.1546   0.2511   2.0884   0.3273   2.2493   0.3914   14.383   1.1378   14.904   1.3131 -0.5207539 1.737523 
1 1 1    1   25   51 o   27.685   0.4390   7.5678   0.2361   7.2039   0.2971   8.1923   0.3891   26.805   0.5541   28.566   0.6811 -1.760902 0.8780621 
1 1 1    1   25   52 o   17.564   0.5384   3.0523   0.1808   2.9363   0.2229   3.2752   0.3091   17.099   0.6518   18.030   0.8571 -0.9315090 1.076802 
1 1 1    1   25   53 o   18.825   0.3778   3.2868   0.1167   3.1039   0.1301   4.0411   0.2642   17.603   0.3696   20.047   0.6590 -2.444691 0.7555130 
1 1 1    1   25   54 o   16.714   0.7360   2.8372   0.2451   3.1760   0.3521   2.5186   0.3414   17.693   0.9949   15.735   1.0848 1.958228 1.472001 
1 1 1    1   25   55 o   5.3009   1.4445   0.2220   0.2166   0.2033   0.3090   0.2401   0.3038   5.2272   2.0425   5.3746   2.0430 -0.1473837 2.888907 
1 1 1    1   25   56 o   10.727   0.9179   1.1910   0.1967   1.1209   0.2764   1.2629   0.2799   10.398   1.3293   11.055   1.2662 -0.6568918 1.835790 
1 1 1    1   25   57 o   20.899   0.4900   4.4448   0.2022   4.2885   0.3087   4.5621   0.2675   20.553   0.7510   21.246   0.6296 -0.6927338 0.9800275 
1 1 1    1   25   58 o   8.5876   1.0423   0.8024   0.1741   0.7120   0.2461   0.8930   0.2463   7.9950   1.5956   9.1803   1.3414 -1.185327 2.084558 
1 1 1    1   25   59 o   10.585   0.7877   1.1725   0.1664   1.2635   0.2439   1.0931   0.2277   10.969   1.1116   10.200   1.1163 0.7685194 1.575397 
1 1 1    1   25   60 o   6.2752   1.0344   0.4806   0.1402   0.1970   0.2160   0.6872   0.1844   4.5183   1.7214   8.0321   1.1477 -3.513869 2.068864 
1 1 1    1   25   61 o   9.2439   0.6763   0.8944   0.1234   0.9377   0.1920   0.8639   0.1611   9.4003   1.0215   9.0875   0.8865 0.3127298 1.352521 
1 1 1    1   25   62 o   4.5858   1.1370   0.2254   0.1226   0.3055   0.2164   0.1876   0.1488   5.0365   1.7510   4.1350   1.4508 0.9015293 2.273963 
1 1 1    1   25   63 o   4.4084   1.0760   0.2224   0.1144   0.2976   0.1793   0.1707   0.1486   4.8785   1.5965   3.9383   1.4430 0.9402065 2.151931 
1 1 1    1   25   64 f   7.8637   0.5797   0.6625   0.0903   0.6816   0.1383   0.6484   0.1192   7.9257   0.8724   7.8017   0.7637 0.1239829 1.159432 
1 1 1    1   25   65 o   4.1934   0.9314   0.2188   0.0870   0.2489   0.1283   0.1932   0.1184   4.4316   1.3369   3.9551   1.2972 0.4765222 1.862814 
1 1 1    1   25   66 o   5.3911   0.7803   0.3338   0.0800   0.3938   0.1279   0.2954   0.1024   5.7524   1.1527   5.0298   1.0521 0.7226477 1.560678 
1 1 1    1   25   67 o   3.0718   0.8282   0.0840   0.0734   0.1494   0.1083   0.0284   0.0999   3.5629   1.2388   2.5807   1.0996 0.9821751 1.656404 
1 1 1    1   25   68 o   2.5535   0.7617   0.0092   0.0734   0.0878   0.0976  -0.0927   0.1112   2.9954   1.1527   2.1116   0.9962 0.8838050 1.523475 
1 1 1    1   25   69 o   3.2658   0.8656   0.1140   0.0767   0.1306   0.1099   0.0981   0.1071   3.4043   1.2416   3.1273   1.2064 0.2770338 1.731194 
1 1 1    1   25   70 o   3.0399   0.7893   0.0972   0.0631   0.1064   0.0896   0.0881   0.0889   3.1257   1.1225   2.9541   1.1099 0.1716714 1.578568 
1 1 1    1   25   71 f   2.9197   0.7549   0.0885   0.0575   0.0893   0.0818   0.0878   0.0809   2.9291   1.0706   2.9103   1.0646 0.1883483E-01 1.509781 
1 1 1    1   25   72 o   2.1594   0.6620   0.0040   0.0533  -0.0216   0.0815   0.0232   0.0705   2.0755   0.9343   2.2433   0.9380 -0.1678712 1.323956 
1 1 1    1   26    0 o  314.724   1.6612  991.077   14.786  991.077   14.786  991.077   14.786  314.724   2.3493  314.724   2.3493 0.000000 0.000000 
1 1 1    1   26    1 o  142.541   1.3597  203.210   3.8648  204.328   5.6945  202.256   5.2625  142.902   1.9925  142.181   1.8506 0.7206268 2.719317 
1 1 1    1   26    2 o   76.307   1.2966   58.260   1.9787   57.256   2.7972   59.266   2.7993   75.649   1.8488   76.966   1.8185 -1.317200 2.593284 
1 1 1    1   26    3 o  183.337   1.4802  336.382   5.4123  336.860   7.3844  335.826   7.9558  183.482   2.0123  183.191   2.1714 0.2910004 2.960483 
1 1 1    1   26    4 o   77.145   1.2750   59.542   1.9671   59.356   2.7723   59.730   2.7916   77.024   1.7996   77.266   1.8065 -0.2426987 2.549923 
1 1 1    1   26    5 o  127.622   1.1570  162.690   2.9444  159.850   3.9968  166.061   4.3541  126.407   1.5809  128.836   1.6898 -2.429123 2.314018 
1 1 1    1   26    6 o  107.873   1.2457  116.547   2.6659  117.429   3.5594  115.421   4.0235  108.342   1.6427  107.405   1.8730 0.9368286 2.491323 
1 1 1    1   26    7 o  165.480   1.3804  273.258   4.4738  277.653   7.1128  270.381   5.7546  166.568   2.1351  164.392   1.7503 2.176239 2.760811 
1 1 1    1   26    8 o  246.160   1.4318  606.143   7.0475  615.677   10.104  597.110   9.8349  248.044   2.0367  244.277   2.0131 3.766846 2.863662 
1 1 1    1   26    9 o  211.041   1.6172  445.779   6.8255  445.732   9.7028  445.825   9.6035  211.029   2.2989  211.053   2.2751 -0.2412415E-01 3.234390 
1 1 1    1   26   10 o   90.682   1.1591   82.280   2.1016   82.729   2.9428   81.814   3.0024   90.935   1.6181   90.429   1.6601 0.5055008 2.318192 
1 1 1    1   26   11 o   99.238   1.1114   98.561   2.2051  100.735   3.1027   96.342   3.1346  100.345   1.5460   98.131   1.5971 2.214050 2.222844 
1 1 1    1   26   12 o  113.151   1.1263  128.085   2.5487  127.199   3.5849  128.991   3.6241  112.755   1.5897  113.546   1.5959 -0.7914200 2.252530 
1 1 1    1   26   13 o  276.267   1.5361  763.892   8.4863  769.541   12.106  758.432   11.900  277.270   2.1830  275.264   2.1616 2.005859 3.072114 
1 1 1    1   26   14 o  159.948   1.1368  255.895   3.6357  252.119   5.0763  259.872   5.2095  158.738   1.5990  161.159   1.6163 -2.421204 2.273538 
1 1 1    1   26   15 o  113.145   1.0109  128.063   2.2873  129.263   3.2628  126.904   3.2073  113.666   1.4353  112.624   1.4239 1.041512 2.021747 
1 1 1    1   26   16 o   82.070   1.1070   67.132   1.8024   69.427   2.7479   65.399   2.3879   83.294   1.6495   80.847   1.4768 2.447189 2.213995 
1 1 1    1   26   17 o   69.164   1.1782   47.787   1.6243   48.882   2.4095   46.874   2.1992   69.887   1.7238   68.441   1.6066 1.446854 2.356446 
1 1 1    1   26   18 o  140.011   0.9882  196.198   2.7651  197.760   3.8450  194.524   3.9794  140.590   1.3675  139.431   1.4270 1.158371 1.976439 
1 1 1    1   26   19 o   94.392   0.9843   89.161   1.8579   88.313   2.6422   89.989   2.6130   93.947   1.4062   94.836   1.3776 -0.8884583 1.968581 
1 1 1    1   26   20 o   29.777   2.0482   9.0783   1.1921   10.859   1.6465   7.1167   1.7283   32.920   2.5007   26.633   3.2446 6.287113 4.096439 
1 1 1    1   26   21 o   13.396   3.2564   1.5919   1.0734   2.1635   1.5332   1.0425   1.5032   14.754   4.6560   12.039   4.5539 2.715169 6.512752 
1 1 1    1   26   22 o  147.223   0.9859  216.886   2.9027  216.048   4.0773  217.747   4.1333  146.935   1.3875  147.511   1.4010 -0.5757446 1.971772 
1 1 1    1   26   23 o   36.596   1.4939   13.422   1.0925   14.058   1.5462   12.788   1.5439   37.463   2.0637   35.728   2.1606 1.735023 2.987825 
1 1 1    1   26   24 o   28.528   1.7687   8.1589   1.0085   7.7737   1.4165   8.5548   1.4362   27.844   2.5437   29.212   2.4583 -1.367985 3.537435 
1 1 1    1   26   25 o   56.229   1.0784   31.752   1.2052   30.641   1.7898   32.674   1.6302   55.322   1.6176   57.136   1.4266 -1.813511 2.156830 
1 1 1    1   26   26 o   67.835   0.9476   46.055   1.2856   46.129   1.8126   45.979   1.8237   67.891   1.3349   67.780   1.3453 0.1109695 1.895219 
1 1 1    1   26   27 o   64.739   0.8611   41.961   1.1145   40.947   1.5866   42.949   1.5658   63.965   1.2402   65.513   1.1950 -1.547440 1.722268 
1 1 1    1   26   28 o   92.070   0.8117   84.873   1.4915   85.525   2.0477   84.136   2.1768   92.449   1.1075   91.691   1.1871 0.7579269 1.623473 
1 1 1    1   26   29 o   12.860   2.7660   1.6574   0.7805   1.9934   1.1292   1.3501   1.0799   13.868   3.9057   11.853   3.9178 2.014640 5.532063 
1 1 1    1   26   30 o   59.418   0.8215   35.302   0.9756   36.248   1.4107   34.435   1.3508   60.180   1.1721   58.657   1.1514 1.523113 1.643021 
1 1 1    1   26   31 o   73.634   0.8850   54.248   1.2929   54.522   1.9589   54.036   1.7210   73.794   1.3272   73.474   1.1711 0.3200378 1.770074 
1 1 1    1   26   32 o   44.954   0.9502   20.220   0.8536   20.613   1.2370   19.864   1.1795   45.369   1.3632   44.539   1.3241 0.8302574 1.900424 
1 1 1    1   26   33 o   15.279   2.4410   2.4429   0.7265   2.5538   1.0754   2.3498   0.9853   15.594   3.5298   14.965   3.3726 0.6292248 4.881980 
1 1 1    1   26   34 o  101.096   0.7839  102.381   1.5834  100.789   2.2808  103.862   2.2001  100.334   1.1366  101.858   1.0800 -1.524330 1.567858 
1 1 1    1   26   35 o   22.085   1.5684   4.8807   0.6880   5.0809   1.0445   4.7272   0.9143   22.478   2.3233   21.693   2.1074 0.7859039 3.136730 
1 1 1    1   26   36 o   11.205   2.5615   1.2331   0.6490   1.2860   0.9903   1.1932   0.8592   11.463   3.7517   10.947   3.4885 0.5160723 5.122962 
1 1 1    1   26   37 o   59.461   0.6987   35.408   0.8305   35.088   1.1912   35.711   1.1585   59.198   1.0061   59.724   0.9699 -0.5260620 1.397455 
1 1 1    1   26   38 o   16.032   2.0244   2.5675   0.6278   3.0755   0.9993   2.2363   0.8069   17.437   2.8655   14.627   2.8603 2.809454 4.048752 
1 1 1    1   26   39 o   58.416   0.7486   34.240   0.8722   34.989   1.1976   33.394   1.2728   59.103   1.0131   57.730   1.1024 1.372185 1.497234 
1 1 1    1   26   40 o   65.007   0.6294   42.322   0.8182   42.594   1.1501   42.042   1.1644   65.220   0.8817   64.794   0.8985 0.4257431 1.258878 
1 1 1    1   26   41 f  103.006   0.6845  106.328   1.4095  107.228   1.9709  105.386   2.0166  103.456   0.9525  102.557   0.9832 0.8985367 1.368918 
1 1 1    1   26   42 o   41.941   0.6431   17.656   0.5381   17.149   0.7830   18.110   0.7407   41.366   0.9465   42.517   0.8710 -1.150753 1.286261 
1 1 1    1   26   43 o   40.755   0.6076   16.621   0.4927   16.869   0.7376   16.421   0.6619   41.025   0.8990   40.484   0.8175 0.5404587 1.215148 
1 1 1    1   26   44 o   39.693   0.6737   15.792   0.5347   16.304   0.7655   15.304   0.7471   40.321   0.9492   39.065   0.9562 1.256161 1.347374 
1 1 1    1   26   45 o   46.498   0.5853   21.675   0.5443   21.848   0.7750   21.507   0.7646   46.681   0.8301   46.316   0.8255 0.3650513 1.170646 
1 1 1    1   26   46 o   9.2911   1.8909   0.9223   0.3757   1.0856   0.5049   0.7197   0.5625   10.076   2.5114   8.5062   2.8274 1.569683 3.781764 
1 1 1    1   26   47 o   20.167   0.9091   4.1090   0.3661   4.2726   0.5114   3.9369   0.5244   20.585   1.2421   19.748   1.3278 0.8367348 1.818202 
1 1 1    1   26   48 o   10.364   1.4494   1.1519   0.2917   1.3987   0.4003   0.8725   0.4259   11.715   1.7085   9.0130   2.3420 2.702376 2.898896 
1 1 1    1   26   49 f   4.3078   1.3906  -0.2331   0.2671  -0.2101   0.3611  -0.2610   0.3971   4.2434   1.9312   4.3722   2.0015 -0.1287403 2.781284 
1 1 1    1   26   50 o   15.177   0.8684   2.2957   0.2539   2.1959   0.3158   2.4781   0.4269   14.743   1.0712   15.612   1.3671 -0.8688745 1.736819 
1 1 1    1   26   51 f   5.4243   1.4259   0.2362   0.2135   0.3529   0.2826   0.0809   0.3259   5.9616   2.0041   4.8871   2.0288 1.074507 2.851735 
1 1 1    1   26   52 o   7.2461   1.3041   0.5517   0.1876   0.4625   0.2423   0.6852   0.2964   6.5529   1.7962   7.9392   1.8911 -1.386358 2.608117 
1 1 1    1   26   53 o   4.0780   1.2200   0.0312   0.1686   0.0332   0.2166   0.0280   0.2687   3.8939   1.6372   4.2620   1.8093 -0.3680937 2.440060 
1 1 1    1   26   54 o   7.3222   1.0992   0.5767   0.1558   0.5301   0.2132   0.6301   0.2281   6.9962   1.5635   7.6482   1.5453 -0.6519942 2.198306 
1 1 1    1   26   55 o   23.208   0.5266   5.4999   0.2417   5.0503   0.3607   5.8662   0.3255   22.315   0.8082   24.101   0.6753 -1.786148 1.053231 
1 1 1    1   26   56 o   10.542   0.9029   1.1632   0.1903   1.2012   0.2688   1.1251   0.2694   10.723   1.2533   10.361   1.3001 0.3621874 1.805840 
1 1 1    1   26   57 o   4.3714   1.2685   0.1054   0.1792   0.0362   0.2520   0.1762   0.2548   4.0544   1.7375   4.6883   1.8487 -0.6338525 2.537048 
1 1 1    1   26   58 o   6.9422   1.2300   0.5638   0.1716   0.4804   0.2438   0.6457   0.2415   6.3879   1.8199   7.4965   1.6552 -1.108615 2.459993 
1 1 1    1   26   59 o   4.9199   1.1657   0.2712   0.1354   0.3054   0.1954   0.2396   0.1877   5.1533   1.6660   4.6865   1.6309 0.4668808 2.331336 
1 1 1    1   26   60 o   5.9240   1.0086   0.3984   0.1224   0.5868   0.1824   0.2442   0.1651   7.2155   1.3127   4.6325   1.5317 2.583071 2.017189 
1 1 1    1   26   61 f   4.8347   1.0303   0.2722   0.1074   0.3134   0.1621   0.2400   0.1433   5.1265   1.4919   4.5428   1.4216 0.5837183 2.060693 
1 1 1    1   26   62 o   3.0633   0.9375   0.0111   0.1034   0.0947   0.1680  -0.0398   0.1311   3.5380   1.4620   2.5886   1.1740 0.9494226 1.874963 
1 1 1    1   26   63 f   2.7868   0.8648  -0.0061   0.0922   0.0799   0.1460  -0.0632   0.1189   3.2483   1.3537   2.3253   1.0767 0.9229701 1.729683 
1 1 1    1   26   64 o   6.5721   0.6670   0.4798   0.0851   0.4786   0.1369   0.4806   0.1085   6.4820   1.0563   6.6623   0.8146 -0.1802855 1.333937 
1 1 1    1   26   65 o   5.3880   0.7756   0.3589   0.0810   0.2301   0.1227   0.4583   0.1078   4.2795   1.3107   6.4965   0.8297 -2.217082 1.551211 
1 1 1    1   26   66 o   3.3376   0.8500   0.1248   0.0734   0.0996   0.1069   0.1474   0.1010   3.1372   1.2062   3.5379   1.1980 -0.4007125 1.699987 
1 1 1    1   26   67 o   5.5878   0.6253   0.3294   0.0668   0.4353   0.1096   0.2668   0.0843   6.3071   0.8691   4.8686   0.8992 1.438569 1.250605 
1 1 1    1   26   68 o   3.4474   0.7759   0.1415   0.0628   0.0893   0.0994   0.1761   0.0810   3.0179   1.1629   3.8768   1.0275 -0.8589342 1.551755 
1 1 1    1   26   69 o   2.9276   0.7693   0.0819   0.0638   0.0237   0.0948   0.1299   0.0862   2.5030   1.0691   3.3522   1.1066 -0.8491757 1.538678 
1 1 1    1   26   70 o   2.1505   0.6783  -0.0147   0.0594  -0.0304   0.0847   0.0005   0.0834   2.0681   0.9397   2.2328   0.9784 -0.1646259 1.356581 
1 1 1    1   26   71 o   3.0059   0.7067   0.0974   0.0510   0.1336   0.0737   0.0641   0.0707   3.3972   1.0109   2.6146   0.9879 0.7825446 1.413485 
1 1 1    1   27    0 o   94.769   1.1530   89.915   3.0886   89.915   3.0886   89.915   3.0886   94.769   1.6306   94.769   1.6306 0.000000 0.000000 
1 1 1    1   27    1 o  280.470   1.4986  787.310   8.4064  786.884   11.880  787.737   11.897  280.394   2.1185  280.545   2.1203 -0.1517944 2.997280 
1 1 1    1   27    2 o  127.342   1.0921  162.437   2.7674  160.157   4.1100  164.328   3.7431  126.521   1.6242  128.164   1.4603 -1.642982 2.184156 
1 1 1    1   27    3 o   81.652   1.1183   66.714   1.8258   67.239   2.5599   66.171   2.6049   81.980   1.5613   81.325   1.6015 0.6550522 2.236619 
1 1 1    1   27    4 o  122.114   1.2069  148.984   2.8818  148.159   3.7000  150.256   4.5949  121.692   1.5202  122.536   1.8749 -0.8436050 2.413792 
1 1 1    1   27    5 o  115.394   1.0150  133.215   2.3421  133.346   3.2855  133.080   3.3397  115.452   1.4229  115.336   1.4478 0.1162415 2.029958 
1 1 1    1   27    6 o   23.104   3.1470   5.4926   1.4204   4.9227   2.0445   6.0243   1.9747   21.706   4.8350   24.503   4.0296 -2.796600 6.294058 
1 1 1    1   27    7 o  106.252   1.0120  112.944   2.1506  112.853   3.0369  113.036   3.0459  106.209   1.4297  106.294   1.4328 -0.8563995E-01 2.024062 
1 1 1    1   27    8 o  158.142   1.0487  250.214   3.3170  250.138   4.6959  250.289   4.6860  158.118   1.4850  158.166   1.4814 -0.4800415E-01 2.097495 
1 1 1    1   27    9 o   54.912   1.4420   30.208   1.5820   30.837   2.2015   29.535   2.2748   55.505   1.9831   54.318   2.0939 1.187351 2.883976 
1 1 1    1   27   10 o  192.548   1.2623  371.468   4.8420  376.162   6.5868  365.949   7.1422  193.880   1.6987  191.215   1.8676 2.664520 2.524563 
1 1 1    1   27   11 o  134.088   1.0985  179.904   2.9458  178.017   4.1557  181.809   4.1762  133.381   1.5578  134.795   1.5491 -1.413895 2.196947 
1 1 1    1   27   12 o  168.061   1.1068  282.631   3.7202  282.875   5.2551  282.386   5.2672  168.134   1.5628  167.988   1.5677 0.1458435 2.213598 
1 1 1    1   27   13 o  130.761   1.0519  171.097   2.7509  172.727   3.8864  169.461   3.8943  131.385   1.4790  130.137   1.4962 1.249023 2.103845 
1 1 1    1   27   14 o  158.275   1.2135  250.186   3.8066  254.661   5.8091  246.818   5.0393  159.504   1.8210  157.046   1.6044 2.458282 2.426948 
1 1 1    1   27   15 o  116.824   1.1303  136.579   2.6398  136.737   3.7863  136.430   3.6824  116.889   1.6196  116.760   1.5769 0.1286774 2.260512 
1 1 1    1   27   16 o   28.890   2.1802   8.3445   1.2575   8.8376   1.8462   7.9177   1.7176   29.683   3.1098   28.097   3.0565 1.585958 4.360456 
1 1 1    1   27   17 o   94.942   0.9078   90.188   1.7238   90.144   2.4453   90.232   2.4304   94.918   1.2881   94.965   1.2796 -0.4673004E-01 1.815679 
1 1 1    1   27   18 o  151.199   0.9704  228.686   2.9339  225.081   4.1000  232.469   4.2001  149.979   1.3669  152.419   1.3778 -2.440582 1.940791 
1 1 1    1   27   19 o  131.013   0.9562  171.713   2.5047  173.517   3.5960  170.013   3.4907  131.681   1.3654  130.346   1.3390 1.334595 1.912407 
1 1 1    1   27   20 o   78.072   0.9732   60.962   1.5191   59.181   2.1200   62.841   2.1779   76.901   1.3784   79.243   1.3742 -2.342072 1.946378 
1 1 1    1   27   21 o  115.555   0.9703  133.610   2.2421  135.325   3.1993  131.954   3.1432  116.283   1.3756  114.826   1.3687 1.456848 1.940514 
1 1 1    1   27   22 o  117.041   0.8932  137.028   2.0903  139.178   3.0000  135.000   2.9141  117.932   1.2719  116.149   1.2545 1.782562 1.786460 
1 1 1    1   27   23 o   84.236   0.8875   70.967   1.4947   73.062   2.1430   68.982   2.0858   85.446   1.2540   83.025   1.2562 2.420540 1.774963 
1 1 1    1   27   24 o  182.337   1.0795  332.649   3.9349  339.267   5.6665  326.486   5.4684  184.086   1.5391  180.588   1.5140 3.497543 2.158963 
1 1 1    1   27   25 o   49.725   1.0511   24.750   1.0451   24.247   1.4672   25.267   1.4891   49.212   1.4907   50.238   1.4821 -1.025608 2.102108 
1 1 1    1   27   26 o   83.643   0.8254   69.987   1.3805   71.849   1.9744   68.206   1.9311   84.731   1.1651   82.555   1.1696 2.176575 1.650870 
1 1 1    1   27   27 o   58.024   0.9470   33.696   1.0987   34.663   1.5663   32.760   1.5417   58.844   1.3309   57.204   1.3475 1.639629 1.893932 
1 1 1    1   27   28 o   37.494   1.2592   14.138   0.9407   14.963   1.3025   13.237   1.3602   38.647   1.6852   36.341   1.8714 2.305908 2.518320 
1 1 1    1   27   29 o   21.837   1.9511   4.7968   0.8516   4.6877   1.2158   4.9019   1.1932   21.591   2.8157   22.083   2.7017 -0.4927292 3.902172 
1 1 1    1   27   30 o   50.782   0.9864   25.800   1.0013   26.620   1.4462   25.045   1.3877   51.556   1.4026   50.008   1.3874 1.547630 1.972850 
1 1 1    1   27   31 o  142.783   0.9674  204.150   2.7620  206.225   3.9526  202.170   3.8612  143.490   1.3773  142.075   1.3588 1.414642 1.934802 
1 1 1    1   27   32 f   38.869   1.0655   15.151   0.8271   14.918   1.1975   15.364   1.1437   38.580   1.5519   39.157   1.4605 -0.5773125 2.131059 
1 1 1    1   27   33 o   46.853   0.8876   22.030   0.8297   21.283   1.2046   22.705   1.1443   46.092   1.3067   47.614   1.2017 -1.521477 1.775260 
1 1 1    1   27   34 o   49.604   0.7994   24.660   0.7923   24.161   1.1400   25.126   1.1019   49.117   1.1605   50.092   1.0998 -0.9751205 1.598899 
1 1 1    1   27   35 o   61.704   0.6885   38.133   0.8492   37.599   1.2165   38.640   1.1859   61.281   0.9925   62.127   0.9544 -0.8454895 1.376968 
1 1 1    1   27   36 o   29.888   1.0231   8.9554   0.6108   9.0245   0.8878   8.8933   0.8417   29.995   1.4799   29.780   1.4131 0.2149849 2.046265 
1 1 1    1   27   37 o   58.109   0.6475   33.811   0.7518   33.838   1.0880   33.785   1.0400   58.130   0.9358   58.088   0.8952 0.4233551E-01 1.295026 
1 1 1    1   27   38 o   34.828   0.8860   12.180   0.6101   12.048   0.9337   12.278   0.8059   34.656   1.3471   34.999   1.1513 -0.3429298 1.772084 
1 1 1    1   27   39 o   54.564   0.6252   29.799   0.6807   30.093   0.9985   29.544   0.9305   54.812   0.9108   54.315   0.8566 0.4970703 1.250329 
1 1 1    1   27   40 o   40.401   0.6975   16.345   0.5624   16.566   0.8251   16.154   0.7686   40.653   1.0149   40.149   0.9572 0.5037689 1.395027 
1 1 1    1   27   41 o   39.182   0.6679   15.422   0.5216   14.958   0.7633   15.828   0.7144   38.624   0.9881   39.741   0.8988 -1.117199 1.335718 
1 1 1    1   27   42 o   41.367   0.6128   17.161   0.5048   17.047   0.7489   17.255   0.6833   41.237   0.9080   41.497   0.8233 -0.2602386 1.225685 
1 1 1    1   27   43 o   25.572   0.8162   6.5000   0.4119   6.9829   0.6458   6.1688   0.5348   26.357   1.2250   24.787   1.0789 1.569872 1.632388 
1 1 1    1   27   44 o   45.680   0.5833   20.932   0.5309   20.980   0.7206   20.876   0.7852   45.743   0.7876   45.617   0.8606 0.1261330 1.166640 
1 1 1    1   27   45 o   30.264   0.6600   9.2109   0.3990   9.6454   0.5604   8.7642   0.5682   30.993   0.9041   29.536   0.9619 1.457582 1.320074 
1 1 1    1   27   46 o   43.197   0.5488   18.730   0.4740   18.568   0.6766   18.885   0.6644   43.012   0.7865   43.382   0.7657 -0.3703423 1.097669 
1 1 1    1   27   47 o   20.866   0.8375   4.3981   0.3492   4.3882   0.5047   4.4072   0.4836   20.839   1.2110   20.894   1.1572 -0.5447960E-01 1.675012 
1 1 1    1   27   48 o   17.107   0.9083   2.9479   0.3085   2.8236   0.4085   3.1128   0.4705   16.701   1.2230   17.513   1.3432 -0.8124638 1.816578 
1 1 1    1   27   49 o   9.1912   1.6521   0.9029   0.2919   0.8662   0.3575   0.9762   0.5054   8.9615   2.0401   9.4210   2.5991 -0.4595127 3.304126 
1 1 1    1   27   50 o   26.586   0.4745   7.0752   0.2502   6.8800   0.3308   7.3359   0.3824   26.167   0.6321   27.004   0.7080 -0.8367157 0.9490732 
1 1 1    1   27   51 o   32.458   0.3822   10.504   0.2432   10.217   0.3122   10.946   0.3877   31.911   0.4892   33.005   0.5874 -1.094290 0.7644307 
1 1 1    1   27   52 o   9.7304   0.9727   0.9840   0.1845   1.0149   0.2382   0.9377   0.2916   9.9584   1.1961   9.5024   1.5342 0.4560146 1.945383 
1 1 1    1   27   53 o   9.1674   0.9587   0.8720   0.1754   0.9119   0.2442   0.8294   0.2521   9.3976   1.2992   8.9371   1.4102 0.4604654 1.917415 
1 1 1    1   27   54 o   5.6085   1.2264   0.3385   0.1513   0.3140   0.2073   0.3664   0.2211   5.4179   1.7124   5.7991   1.7562 -0.3811350 2.452823 
1 1 1    1   27   55 o   8.5654   0.7596   0.7616   0.1294   0.7899   0.1766   0.7288   0.1903   8.7548   1.0084   8.3759   1.1362 0.3788490 1.519139 
1 1 1    1   27   56 o   10.464   0.7551   1.1311   0.1574   1.0089   0.2129   1.2783   0.2337   9.8406   1.0816   11.088   1.0540 -1.247702 1.510220 
1 1 1    1   27   57 f   4.0560   1.1568   0.1127   0.1461   0.1574   0.2011   0.0628   0.2125   4.2623   1.6514   3.8497   1.6204 0.4126067 2.313610 
1 1 1    1   27   58 o   6.7296   1.0388   0.5197   0.1359   0.4894   0.1933   0.5493   0.1911   6.5060   1.5130   6.9531   1.4236 -0.4470353 2.077500 
1 1 1    1   27   59 o   3.6907   1.0501   0.0903   0.1222   0.1701   0.1738   0.0122   0.1719   4.1289   1.5520   3.2525   1.4151 0.8764262 2.100247 
1 1 1    1   27   60 o   4.8373   1.0227   0.2775   0.1112   0.1840   0.1613   0.3621   0.1535   4.1290   1.5041   5.5456   1.3860 -1.416520 2.045302 
1 1 1    1   27   61 o   3.9639   0.9587   0.1637   0.1013   0.0384   0.1435   0.2885   0.1432   3.0671   1.3127   4.8606   1.3977 -1.793525 1.917467 
1 1 1    1   27   62 o   2.8524   0.8677  -0.0071   0.0941   0.1231   0.1428  -0.1070   0.1251   3.4823   1.3804   2.2225   1.0516 1.259844 1.735370 
1 1 1    1   27   63 o   3.1277   0.8966   0.0854   0.0881   0.0556   0.1338   0.1082   0.1170   3.0057   1.2763   3.2497   1.2595 -0.2440391 1.793133 
1 1 1    1   27   64 f   2.8855   0.8577   0.0501   0.0835   0.0766   0.1260   0.0293   0.1116   3.0821   1.2688   2.6888   1.1545 0.3932841 1.715435 
1 1 1    1   27   65 f   6.4831   0.5238   0.4428   0.0660   0.4761   0.1081   0.4230   0.0833   6.6307   0.8155   6.3355   0.6576 0.2952132 1.047611 
1 1 1    1   27   66 o   6.7000   0.2906   0.4247   0.0347   0.3880   0.0401   0.5352   0.0696   6.1882   0.3240   7.2118   0.4826 -1.023528 0.5812496 
1 1 1    1   27   67 o   3.4889   0.7551   0.1317   0.0609   0.2139   0.0926   0.0693   0.0807   4.2453   1.0864   2.7325   1.0491 1.512857 1.510194 
1 1 1    1   27   68 o   3.8207   0.6843   0.1674   0.0520   0.1808   0.0793   0.1573   0.0689   3.9396   1.0031   3.7018   0.9309 0.2378018 1.368517 
1 1 1    1   27   69 o   2.0209   0.6569  -0.0439   0.0609  -0.0312   0.0876  -0.0557   0.0847   2.1002   0.9546   1.9415   0.9028 0.1586280 1.313871 
1 1 1    1   27   70 o   2.4921   0.7018   0.0477   0.0527   0.0387   0.0754   0.0563   0.0737   2.4224   0.9868   2.5617   0.9983 -0.1392570 1.403683 
1 1 1    1   28    0 o   71.756   1.1903   51.595   2.4129   51.595   2.4129   51.595   2.4129   71.756   1.6833   71.756   1.6833 0.000000 0.000000 
1 1 1    1   28    1 o  171.195   1.1281  293.483   3.8470  290.938   5.6886  295.629   5.2223  170.505   1.6682  171.885   1.5191 -1.380249 2.256211 
1 1 1    1   28    2 o  135.631   1.0761  183.705   2.9083  180.011   3.9292  188.182   4.3253  134.129   1.4647  137.133   1.5770 -3.003830 2.152290 
1 1 1    1   28    3 f   34.166   1.8977   11.771   1.2882   12.960   1.7911   10.498   1.8542   35.969   2.4898   32.364   2.8647 3.605450 3.795428 
1 1 1    1   28    4 o   45.538   1.5002   20.683   1.3636   19.146   1.8658   22.446   1.9980   43.728   2.1334   47.348   2.1098 -3.620281 3.000479 
1 1 1    1   28    5 f  118.422   1.0003  140.278   2.3585  139.909   3.1861  140.725   3.5079  118.253   1.3472  118.591   1.4790 -0.3382568 2.000567 
1 1 1    1   28    6 o  122.682   1.0614  150.599   2.6042  148.455   3.6713  152.770   3.6947  121.803   1.5071  123.561   1.4951 -1.758301 2.122857 
1 1 1    1   28    7 o   44.275   1.4628   19.627   1.2951   19.621   1.8135   19.633   1.8501   44.269   2.0483   44.282   2.0890 -0.1277924E-01 2.925659 
1 1 1    1   28    8 o  181.160   1.0904  328.418   3.9507  328.288   5.5703  328.550   5.6042  181.124   1.5377  181.196   1.5464 -0.7162476E-01 2.180823 
1 1 1    1   28    9 f   85.268   1.2507   72.571   2.1070   71.497   2.7629   74.065   3.2574   84.522   1.6344   86.014   1.8935 -1.492409 2.501340 
1 1 1    1   28   10 o  103.638   0.9233  107.448   1.9137  108.780   2.7274  106.156   2.6859  104.270   1.3078  103.005   1.3038 1.265198 1.846684 
1 1 1    1   28   11 o   26.720   2.1240   7.1676   1.1317   7.8651   1.6111   6.4880   1.5901   28.008   2.8761   25.432   3.1262 2.575878 4.247935 
1 1 1    1   28   12 o  141.219   0.9539  199.542   2.6940  200.073   3.8267  199.020   3.7933  141.405   1.3531  141.033   1.3448 0.3722229 1.907741 
1 1 1    1   28   13 o   67.702   1.0769   45.875   1.4572   48.021   2.0713   43.770   2.0505   69.271   1.4950   66.132   1.5503 3.138977 2.153761 
1 1 1    1   28   14 o   97.626   0.9555   95.349   1.8653   94.214   2.6101   96.533   2.6668   97.033   1.3450   98.219   1.3576 -1.186180 1.910996 
1 1 1    1   28   15 o  100.013   0.9365  100.094   1.8731  100.331   2.6336   99.851   2.6645  100.133   1.3151   99.892   1.3337 0.2404861 1.873001 
1 1 1    1   28   16 o   65.758   1.0987   43.280   1.4412   43.318   2.1165   43.248   1.9679   65.783   1.6087   65.734   1.4969 0.4933167E-01 2.197380 
1 1 1    1   28   17 o   14.811   3.1230   2.1726   1.0510   3.1696   1.4723   1.1366   1.5008   17.392   4.2604   12.230   4.5675 5.162937 6.246025 
1 1 1    1   28   18 o  148.783   0.9910  221.536   2.9486  220.600   4.1316  222.507   4.2094  148.464   1.3915  149.102   1.4116 -0.6381683 1.982090 
1 1 1    1   28   19 o  137.826   0.9708  189.965   2.6696  187.988   3.6417  192.262   3.9251  137.054   1.3286  138.596   1.4160 -1.542053 1.941687 
1 1 1    1   28   20 o   16.753   2.9142   2.9347   0.9723   2.5876   1.3554   3.3027   1.3957   15.749   4.2176   17.757   4.0226 -2.007169 5.828350 
1 1 1    1   28   21 o  120.467   0.8625  145.262   2.0775  143.521   2.9625  146.946   2.9141  119.755   1.2369  121.178   1.2024 -1.423027 1.725026 
1 1 1    1   28   22 o   66.880   0.8592   44.740   1.1490   45.841   1.6487   43.701   1.6021   67.679   1.2180   66.081   1.2122 1.598541 1.718446 
1 1 1    1   28   23 o   70.740   0.8721   50.060   1.2335   48.893   1.7212   51.293   1.7687   69.893   1.2313   71.588   1.2354 -1.694962 1.744220 
1 1 1    1   28   24 o  110.995   0.8590  123.347   1.9061  121.879   2.7281  124.747   2.6642  110.348   1.2362  111.642   1.1932 -1.294289 1.718065 
1 1 1    1   28   25 o  110.679   0.8893  122.458   1.9603  124.389   2.9182  120.871   2.6463  111.468   1.3090  109.890   1.2041 1.578247 1.778532 
1 1 1    1   28   26 f  115.325   0.9159  133.117   2.1117  134.437   3.0310  131.871   2.9438  115.879   1.3078  114.770   1.2825 1.108681 1.831711 
1 1 1    1   28   27 o   67.863   0.8970   45.988   1.2122   47.361   1.8116   44.875   1.6313   68.775   1.3170   66.952   1.2183 1.822853 1.794082 
1 1 1    1   28   28 o   66.248   0.9364   43.860   1.2394   41.675   1.7086   46.286   1.8007   64.511   1.3243   67.986   1.3243 -3.475044 1.872834 
1 1 1    1   28   29 o  124.835   0.9275  155.752   2.3088  152.145   3.1307  160.053   3.4186  123.259   1.2700  126.410   1.3522 -3.150452 1.855055 
1 1 1    1   28   30 o   13.498   2.5340   1.8722   0.7323   2.7503   1.0494   1.0389   1.0223   16.201   3.3522   10.794   3.8009 5.406783 5.067905 
1 1 1    1   28   31 o   25.689   1.4214   6.6006   0.7258   7.6977   1.0614   5.6372   0.9947   27.691   1.9166   23.687   2.0996 4.003460 2.842831 
1 1 1    1   28   32 o   24.722   1.3613   6.1604   0.6685   7.0320   0.9496   5.3041   0.9412   26.469   1.7937   22.975   2.0482 3.493784 2.722595 
1 1 1    1   28   33 o   35.216   0.9812   12.428   0.6908   12.946   0.9848   11.927   0.9692   35.939   1.3701   34.493   1.4049 1.445293 1.962429 
1 1 1    1   28   34 o   70.248   0.6974   49.406   0.9797   48.907   1.3718   49.925   1.3997   69.887   0.9814   70.609   0.9912 -0.7222977 1.394854 
1 1 1    1   28   35 o   71.004   0.6787   50.487   0.9629   50.558   1.3932   50.421   1.3322   71.049   0.9805   70.958   0.9387 0.9134674E-01 1.357399 
1 1 1    1   28   36 o   40.356   0.7938   16.314   0.6396   16.454   0.9350   16.190   0.8768   40.517   1.1538   40.196   1.0906 0.3214569 1.587699 
1 1 1    1   28   37 o   19.903   1.3838   3.9977   0.5498   3.7934   0.7870   4.1924   0.7684   19.400   2.0283   20.406   1.8828 -1.005787 2.767504 
1 1 1    1   28   38 o   31.123   0.8871   9.7326   0.5507   9.5520   0.8047   9.8916   0.7552   30.847   1.3044   31.399   1.2026 -0.5526085 1.774159 
1 1 1    1   28   39 o   28.062   0.9910   7.9670   0.5258   7.7585   0.8992   8.0754   0.6481   27.757   1.6198   28.368   1.1423 -0.6108189 1.982039 
1 1 1    1   28   40 o   22.577   0.9916   5.0932   0.4444   5.3905   0.6784   4.8697   0.5881   23.144   1.4656   22.009   1.3360 1.134562 1.983148 
1 1 1    1   28   41 o   46.278   0.5727   21.479   0.5294   21.094   0.7640   21.835   0.7343   45.876   0.8327   46.681   0.7865 -0.8052254 1.145426 
1 1 1    1   28   42 o   12.053   1.8526   1.4922   0.4290   1.9085   0.6828   1.2206   0.5515   13.412   2.6396   10.694   2.6002 2.718270 3.705172 
1 1 1    1   28   43 o   40.674   0.5578   16.609   0.4528   16.329   0.6590   16.860   0.6233   40.344   0.8167   41.003   0.7601 -0.6590767 1.115694 
1 1 1    1   28   44 o   38.087   0.6034   14.542   0.4553   14.405   0.6026   14.725   0.6950   37.888   0.7953   38.286   0.9076 -0.3972778 1.206764 
1 1 1    1   28   45 o   13.435   1.3250   1.8133   0.3502   1.6722   0.4495   2.0313   0.5586   12.801   1.7556   14.069   1.9851 -1.268458 2.650017 
1 1 1    1   28   46 o   17.132   0.9360   2.9602   0.3192   2.5896   0.4365   3.3866   0.4681   15.977   1.3659   18.287   1.2799 -2.309998 1.871919 
1 1 1    1   28   47 o   10.108   1.3945   1.0916   0.2709   1.1101   0.3705   1.0704   0.3972   10.227   1.8820   9.9892   2.0584 0.2374830 2.789054 
1 1 1    1   28   48 o   16.583   0.8319   2.7919   0.2757   2.9057   0.3896   2.6777   0.3903   16.927   1.1508   16.239   1.2017 0.6879539 1.663869 
1 1 1    1   28   49 o   18.997   0.6783   3.6381   0.2571   3.3327   0.3524   3.9859   0.3761   18.144   0.9711   19.849   0.9473 -1.704641 1.356656 
1 1 1    1   28   50 o   12.095   0.9135   1.4984   0.2196   1.4928   0.2942   1.5055   0.3298   12.086   1.2171   12.104   1.3625 -0.1856804E-01 1.826929 
1 1 1    1   28   51 o   7.2952   1.2584   0.5736   0.1826   0.4629   0.2454   0.7111   0.2734   6.5133   1.8163   8.0770   1.7422 -1.563694 2.516762 
1 1 1    1   28   52 f   17.779   0.4867   3.2049   0.1720   3.3396   0.2340   3.0468   0.2537   18.198   0.6430   17.360   0.7307 0.8372097 0.9733117 
1 1 1    1   28   53 o   17.291   0.4748   3.0246   0.1642   3.0002   0.2319   3.0491   0.2325   17.221   0.6733   17.362   0.6696 -0.1407585 0.9496041 
1 1 1    1   28   54 o   3.5542   1.0948  -0.0245   0.1489  -0.1068   0.2091   0.0601   0.2121   3.2118   1.4639   3.8965   1.6282 -0.6846991 2.189537 
1 1 1    1   28   55 o   9.4305   0.6586   0.9002   0.1230   0.7748   0.1611   1.0749   0.1902   8.6607   0.9303   10.200   0.9326 -1.539581 1.317216 
1 1 1    1   28   56 o   4.7354   1.0610   0.2521   0.1137   0.2850   0.1470   0.2032   0.1792   5.0285   1.4069   4.4423   1.5885 0.5862198 2.122016 
1 1 1    1   28   57 o   6.0622   0.6791   0.3523   0.0769   0.2982   0.0910   0.4863   0.1434   5.3559   0.8500   6.7684   1.0593 -1.412540 1.358139 
1 1 1    1   28   58 o   5.4305   1.1013   0.3520   0.1270   0.4072   0.1784   0.2953   0.1809   5.8625   1.5122   4.9985   1.6015 0.8639965 2.202614 
1 1 1    1   28   59 o   4.0330   1.0556   0.1718   0.1129   0.1524   0.1547   0.1940   0.1652   3.8745   1.4624   4.1915   1.5226 -0.3170278 2.111106 
1 1 1    1   28   60 o   5.5027   0.8773   0.3550   0.0934   0.3379   0.1224   0.3787   0.1444   5.3875   1.1691   5.6180   1.3085 -0.2304535 1.754690 
1 1 1    1   28   61 o   3.1852   0.8960   0.0760   0.0899  -0.0023   0.1225   0.1676   0.1324   2.6186   1.1632   3.7518   1.3633 -1.133194 1.792093 
1 1 1    1   28   62 o   7.5596   0.5967   0.6290   0.0864   0.5934   0.1411   0.6504   0.1093   7.2888   0.9681   7.8304   0.6978 -0.5415983 1.193334 
1 1 1    1   28   63 f   2.6422   0.8127   0.0197   0.0788   0.0134   0.1260   0.0237   0.1009   2.7238   1.1980   2.5606   1.0985 0.1632295 1.625421 
1 1 1    1   28   64 o   6.4664   0.5403   0.4454   0.0685   0.4648   0.1089   0.4327   0.0881   6.5410   0.8325   6.3918   0.6890 0.1492419 1.080616 
1 1 1    1   28   65 o   2.1423   0.6898  -0.0358   0.0657  -0.0763   0.1024  -0.0073   0.0858   2.0720   0.9719   2.2126   0.9792 -0.1405532 1.379662 
1 1 1    1   28   66 o   4.6011   0.6368   0.2355   0.0552   0.2556   0.0895   0.2232   0.0702   4.7137   0.9817   4.4885   0.8114 0.2251878 1.273622 
1 1 1    1   28   67 o   3.1007   0.7640   0.1031   0.0631   0.1544   0.0824   0.0304   0.0982   3.6234   1.0667   2.5781   1.0942 1.045295 1.528081 
1 1 1    1   28   68 o   2.1536   0.6651   0.0004   0.0544   0.0108   0.0738  -0.0121   0.0806   2.1873   0.9389   2.1198   0.9422 0.6756616E-01 1.330164 
1 1 1    1   28   69 o   2.0539   0.6418  -0.0082   0.0519  -0.0163   0.0737  -0.0002   0.0732   2.0042   0.8956   2.1036   0.9194 -0.9943509E-01 1.283527 
1 1 1    1   29    0 o  187.111   1.2111  350.360   6.4081  350.360   6.4081  350.360   6.4081  187.111   1.7127  187.111   1.7127 0.000000 0.000000 
1 1 1    1   29    1 o   19.304   3.0034   3.8964   1.1289   4.0533   1.5982   3.7401   1.5947   19.701   4.1827   18.908   4.3112 0.7924976 6.006773 
1 1 1    1   29    2 o  150.580   1.0309  226.813   3.1028  224.489   4.3036  229.329   4.4777  149.778   1.4366  151.381   1.4789 -1.602890 2.061851 
1 1 1    1   29    3 o  181.518   1.0804  329.698   3.9219  333.167   5.5928  326.342   5.5012  182.457   1.5326  180.579   1.5232 1.877686 2.160810 
1 1 1    1   29    4 o  138.227   1.0125  191.115   2.7753  190.559   3.6896  191.839   4.2116  138.001   1.3368  138.452   1.5210 -0.4504852 2.024942 
1 1 1    1   29    5 o   58.727   1.1653   34.586   1.3652   33.437   1.9832   35.621   1.8822   57.796   1.7157   59.658   1.5775 -1.862267 2.330664 
1 1 1    1   29    6 o   87.168   0.9304   75.967   1.6211   74.244   2.2481   77.834   2.3397   86.139   1.3049   88.197   1.3264 -2.057480 1.860703 
1 1 1    1   29    7 o   34.047   1.6360   11.623   1.1081   10.097   1.5457   13.237   1.5893   31.743   2.4347   36.351   2.1860 -4.608805 3.272078 
1 1 1    1   29    8 o   56.709   1.0937   32.181   1.2403   32.944   1.7672   31.439   1.7411   57.372   1.5402   56.046   1.5533 1.325706 2.187428 
1 1 1    1   29    9 o  139.354   0.9590  194.258   2.6693  192.942   3.6776  195.725   3.8804  138.857   1.3242  139.851   1.3874 -0.9933319 1.917911 
1 1 1    1   29   10 o  110.453   1.0131  122.098   2.2380  121.459   3.1652  122.736   3.1650  110.164   1.4366  110.742   1.4290 -0.5780029 2.026260 
1 1 1    1   29   11 f  153.963   0.9698  237.210   2.9861  238.857   4.2496  235.604   4.1968  154.491   1.3754  153.436   1.3676 1.055099 1.939583 
1 1 1    1   29   12 o   51.595   1.1161   26.647   1.1516   26.416   1.6236   26.882   1.6338   51.369   1.5803   51.821   1.5764 -0.4514389 2.232137 
1 1 1    1   29   13 o   96.285   0.8575   92.766   1.6512   92.614   2.3306   92.920   2.3398   96.206   1.2113   96.364   1.2140 -0.1587067 1.714944 
1 1 1    1   29   14 o  128.798   0.8857  165.969   2.2813  167.962   3.2603  164.057   3.1932  129.555   1.2583  128.041   1.2470 1.514221 1.771479 
1 1 1    1   29   15 o  127.252   0.8747  161.970   2.2252  164.574   3.2002  159.533   3.0961  128.241   1.2477  126.263   1.2261 1.977654 1.749314 
1 1 1    1   29   16 o   98.733   0.8388   97.546   1.6563   97.205   2.3404   97.889   2.3443   98.560   1.1873   98.906   1.1851 -0.3462372 1.677556 
1 1 1    1   29   17 f   48.554   1.1663   23.541   1.1310   21.995   1.5558   25.274   1.6470   46.867   1.6598   50.240   1.6391 -3.373138 2.332685 
1 1 1    1   29   18 o   16.282   2.9717   2.7661   0.9765   2.4718   1.3521   3.0870   1.4118   15.412   4.2509   17.151   4.1539 -1.738989 5.943492 
1 1 1    1   29   19 o   36.069   1.5065   13.041   1.0867   12.851   1.5268   13.236   1.5471   35.803   2.1322   36.335   2.1289 -0.5317650 3.013034 
1 1 1    1   29   20 o   53.736   1.1499   28.922   1.2357   29.395   1.7491   28.451   1.7459   54.176   1.6143   53.297   1.6379 0.8787880 2.299752 
1 1 1    1   29   21 o   61.253   1.0182   37.565   1.2473   36.980   1.7570   38.160   1.7709   60.772   1.4456   61.734   1.4343 -0.9618225 2.036403 
1 1 1    1   29   22 o  102.018   0.9080  104.186   1.8525  105.917   2.6273  102.475   2.6125  102.861   1.2771  101.175   1.2911 1.686424 1.815992 
1 1 1    1   29   23 f   26.680   1.7498   7.1220   0.9320   7.6965   1.3648   6.6201   1.2757   27.684   2.4649   25.675   2.4843 2.009514 3.499680 
1 1 1    1   29   24 o   71.825   0.9339   51.650   1.3408   51.502   1.8625   51.808   1.9316   71.720   1.2985   71.930   1.3427 -0.2092667 1.867864 
1 1 1    1   29   25 o   51.636   0.9802   26.576   1.0074   27.949   1.5146   25.488   1.3491   52.823   1.4337   50.449   1.3371 2.373806 1.960393 
1 1 1    1   29   26 o   45.876   0.9946   21.111   0.9107   21.593   1.2566   20.577   1.3215   46.432   1.3532   45.320   1.4580 1.111568 1.989184 
1 1 1    1   29   27 o   70.274   0.7557   49.394   1.0616   47.898   1.4753   51.000   1.5288   69.172   1.0664   71.376   1.0710 -2.204216 1.511379 
1 1 1    1   29   28 o   86.993   0.7434   75.737   1.2927   74.973   1.7959   76.559   1.8621   86.539   1.0376   87.447   1.0647 -0.9083023 1.486701 
1 1 1    1   29   29 o   45.895   0.9154   21.094   0.8378   21.000   1.1403   21.205   1.2349   45.787   1.2452   46.003   1.3422 -0.2156448 1.830894 
1 1 1    1   29   30 o   13.517   2.3423   1.9419   0.6444   1.2901   0.9232   2.5610   0.8997   11.364   3.6157   15.669   2.9786 -4.304876 4.684531 
1 1 1    1   29   31 o   12.793   2.3048   1.6535   0.6234   2.5808   0.9243   0.8799   0.8442   15.713   3.0501   9.8731   3.4562 5.839599 4.609574 
1 1 1    1   29   32 o   31.327   1.0844   9.8630   0.6760   9.6823   1.0028   10.013   0.9151   31.057   1.6144   31.596   1.4482 -0.5384293 2.168765 
1 1 1    1   29   33 o   36.654   0.9331   13.468   0.6816   13.538   1.0086   13.408   0.9246   36.738   1.3727   36.570   1.2641 0.1683350 1.866121 
1 1 1    1   29   34 o   75.328   0.6778   56.833   1.0201   56.850   1.4782   56.817   1.4094   75.336   0.9811   75.319   0.9356 0.1643372E-01 1.355696 
1 1 1    1   29   35 o   44.935   0.7779   20.224   0.6957   20.388   1.0380   20.091   0.9374   45.094   1.1510   44.775   1.0468 0.3193893 1.555766 
1 1 1    1   29   36 o   40.566   0.7730   16.499   0.6265   16.546   0.9077   16.456   0.8658   40.619   1.1174   40.514   1.0685 0.1052094 1.546053 
1 1 1    1   29   37 o   43.396   0.7143   18.866   0.6196   19.410   0.8945   18.364   0.8592   43.997   1.0165   42.795   1.0038 1.201103 1.428628 
1 1 1    1   29   38 o   14.740   1.6293   2.2407   0.4679   1.9991   0.6583   2.4874   0.6651   13.813   2.4723   15.668   2.1226 -1.854846 3.258533 
1 1 1    1   29   39 o   21.027   1.0793   4.4601   0.4533   4.2713   0.6477   4.6413   0.6345   20.585   1.5733   21.468   1.4778 -0.8830242 2.158513 
1 1 1    1   29   40 o   13.120   1.6876   1.8424   0.4237   1.4143   0.6256   2.2051   0.5758   11.500   2.7525   14.741   1.9532 -3.240809 3.375103 
1 1 1    1   29   41 o   14.378   1.4303   2.1025   0.4030   2.1299   0.6382   2.0843   0.5198   14.429   2.2116   14.326   1.8142 0.1024532 2.860515 
1 1 1    1   29   42 o   10.765   1.6979   1.2504   0.3573   1.0390   0.5166   1.4444   0.4947   9.8399   2.5897   11.691   2.1966 -1.851109 3.395815 
1 1 1    1   29   43 f   19.293   0.8936   3.7586   0.3445   3.9733   0.4920   3.5519   0.4826   19.837   1.2400   18.749   1.2870 1.088266 1.787198 
1 1 1    1   29   44 o   9.7525   1.7038   1.0445   0.3305   1.1588   0.4382   0.8938   0.5033   10.401   2.1771   9.1043   2.6216 1.296206 3.407665 
1 1 1    1   29   45 o   29.332   0.5834   8.6623   0.3417   8.1054   0.4831   9.2196   0.4833   28.383   0.8511   30.282   0.7980 -1.899149 1.166717 
1 1 1    1   29   46 o   20.588   0.6746   4.2923   0.2764   4.4671   0.3774   4.0900   0.4059   21.052   0.8963   20.123   1.0085 0.9292965 1.349255 
1 1 1    1   29   47 o   13.665   0.8845   1.8982   0.2409   1.8512   0.3259   1.9549   0.3578   13.487   1.2081   13.842   1.2924 -0.3550129 1.769093 
1 1 1    1   29   48 o   7.4234   1.5453   0.6029   0.2400   0.6246   0.2997   0.5642   0.4005   7.5609   1.9645   7.2860   2.3859 0.2749462 3.090583 
1 1 1    1   29   49 o   8.8751   1.2115   0.8512   0.2063   0.8680   0.2789   0.8310   0.3066   9.0089   1.6057   8.7412   1.8145 0.2677355 2.422923 
1 1 1    1   29   50 o   17.111   0.6247   2.9691   0.2135   2.7654   0.2978   3.1846   0.3063   16.502   0.9023   17.720   0.8641 -1.218012 1.249368 
1 1 1    1   29   51 o   4.4370   1.3097   0.0678   0.1932   0.0189   0.2577   0.1306   0.2919   4.1010   1.7574   4.7729   1.9423 -0.6718645 2.619317 
1 1 1    1   29   52 o   4.3564   1.2565   0.0825   0.1785   0.2154   0.2576  -0.0403   0.2476   4.9426   1.8807   3.7701   1.6667 1.172499 2.512976 
1 1 1    1   29   53 o   13.083   0.5738   1.7494   0.1501   1.7660   0.2158   1.7339   0.2088   13.139   0.8212   13.026   0.8017 0.1134262 1.147604 
1 1 1    1   29   54 o   9.6706   0.7502   0.9932   0.1424   0.8066   0.2057   1.1651   0.1973   8.7349   1.1772   10.606   0.9301 -1.871428 1.500355 
1 1 1    1   29   55 o   4.2415   1.1083   0.1752   0.1255   0.1401   0.1768   0.2108   0.1781   4.0099   1.5494   4.4731   1.5851 -0.4632025 2.216616 
1 1 1    1   29   56 o   9.8325   0.5744   0.9944   0.1108   0.9573   0.1424   1.0512   0.1764   9.6337   0.7389   10.031   0.8795 -0.3976727 1.148701 
1 1 1    1   29   57 o   9.9145   0.4631   1.0003   0.0881   0.9737   0.1095   1.0489   0.1484   9.7667   0.5607   10.062   0.7372 -0.2955694 0.9261978 
1 1 1    1   29   58 o   11.533   0.1726   1.3422   0.0391   1.3672   0.0509   1.3063   0.0610   11.670   0.2181   11.396   0.2677 0.2738323 0.3452780 
1 1 1    1   29   59 o   3.2887   0.9454   0.0868   0.0971   0.0631   0.1310   0.1158   0.1448   3.0865   1.2840   3.4910   1.3880 -0.4044406 1.890827 
1 1 1    1   29   60 o   3.8259   0.8844   0.1700   0.0869   0.2726   0.1200   0.0566   0.1261   4.6914   1.2543   2.9604   1.2472 1.730955 1.768822 
1 1 1    1   29   61 o   2.8286   0.8360   0.0509   0.0795   0.0333   0.1153   0.0670   0.1097   2.7426   1.1753   2.9146   1.1891 -0.1719499 1.671902 
1 1 1    1   29   62 o   3.1354   0.8228   0.0904   0.0785  -0.0355   0.1246   0.1733   0.1011   2.4813   1.1306   3.7894   1.1957 -1.308141 1.645605 
1 1 1    1   29   63 o   2.5032   0.7240   0.0149   0.0629  -0.0624   0.0870   0.0994   0.0910   1.9401   0.9071   3.0663   1.1287 -1.126263 1.447987 
1 1 1    1   29   64 o   3.5249   0.8208   0.1455   0.0668   0.1564   0.0996   0.1367   0.0900   3.6248   1.1896   3.4251   1.1312 0.1997066 1.641557 
1 1 1    1   29   65 o   2.9248   0.7538   0.0841   0.0564   0.1180   0.0908   0.0628   0.0720   3.2387   1.1334   2.6109   0.9943 0.6278007 1.507656 
1 1 1    1   29   66 f   1.9286   0.6186  -0.0322   0.0529  -0.0775   0.0828  -0.0010   0.0688   1.8178   0.8582   2.0393   0.8911 -0.2214308 1.237149 
1 1 1    1   29   67 o   2.2998   0.6893   0.0079   0.0572   0.0575   0.0822  -0.0388   0.0797   2.6414   1.0472   1.9582   0.8965 0.6831723 1.378505 
1 1 1    1   29   68 o   2.8639   0.6911   0.0826   0.0502   0.1316   0.0724   0.0372   0.0697   3.3752   1.0017   2.3525   0.9524 1.022632 1.382231 
1 1 1    1   30    0 o   59.462   1.0214   35.435   1.7156   35.435   1.7156   35.435   1.7156   59.462   1.4445   59.462   1.4445 0.000000 0.000000 
1 1 1    1   30    1 o   33.988   1.6105   11.615   1.0891   11.997   1.4814   11.166   1.6065   34.603   2.1406   33.374   2.4069 1.228706 3.221060 
1 1 1    1   30    2 o   40.442   1.3502   16.335   1.0903   15.115   1.5008   17.697   1.5866   38.848   1.9316   42.036   1.8872 -3.188698 2.700480 
1 1 1    1   30    3 o   20.380   2.7834   4.3413   1.0741   4.5830   1.3651   3.9482   1.7406   21.361   3.1952   19.399   4.5585 1.962118 5.566821 
1 1 1    1   30    4 o   77.367   0.9520   59.898   1.4730   58.995   2.0725   60.819   2.0939   76.778   1.3496   77.956   1.3430 -1.177788 1.904005 
1 1 1    1   30    5 o  123.460   0.9087  152.498   2.2404  151.898   3.0826  153.171   3.2616  123.205   1.2510  123.715   1.3182 -0.5106506 1.817329 
1 1 1    1   30    6 f  132.878   0.9044  176.615   2.4027  179.920   3.4487  173.498   3.3493  134.085   1.2860  131.672   1.2719 2.413620 1.808721 
1 1 1    1   30    7 o  151.415   0.9505  229.451   2.8785  230.279   4.0667  228.620   4.0750  151.689   1.3405  151.141   1.3481 0.5480042 1.901090 
1 1 1    1   30    8 o   75.233   0.9720   56.570   1.4577   55.730   1.9758   57.574   2.1594   74.623   1.3239   75.843   1.4236 -1.220306 1.944031 
1 1 1    1   30    9 o   74.958   0.8921   56.223   1.3372   55.903   1.8764   56.554   1.9061   74.741   1.2553   75.175   1.2678 -0.4334869 1.784100 
1 1 1    1   30   10 o   54.169   1.0281   29.371   1.1136   28.500   1.5683   30.257   1.5815   53.358   1.4696   54.980   1.4382 -1.621250 2.056235 
1 1 1    1   30   11 o   35.571   1.3913   12.694   0.9871   11.562   1.3906   13.843   1.4015   33.969   2.0469   37.174   1.8850 -3.204628 2.782621 
1 1 1    1   30   12 o   56.972   0.9734   32.487   1.1091   32.205   1.5613   32.774   1.5757   56.722   1.3763   57.221   1.3768 -0.4990082 1.946748 
1 1 1    1   30   13 o   48.317   1.0570   23.368   1.0212   24.045   1.4539   22.710   1.4346   49.007   1.4834   47.627   1.5061 1.380157 2.113938 
1 1 1    1   30   14 o   53.062   0.9808   28.184   1.0409   28.062   1.4641   28.309   1.4800   52.946   1.3826   53.178   1.3916 -0.2316208 1.961700 
1 1 1    1   30   15 o   93.452   0.9001   87.330   1.6622   87.963   2.5609   86.869   2.1849   93.738   1.3660   93.167   1.1726 0.5715561 1.800245 
1 1 1    1   30   16 o   62.746   1.0015   39.418   1.2565   40.462   1.7819   38.387   1.7721   63.572   1.4015   61.919   1.4310 1.652946 2.002943 
1 1 1    1   30   17 o   99.362   0.8682   98.824   1.7251   98.524   2.4511   99.119   2.4285   99.212   1.2353   99.513   1.2202 -0.3004227 1.736303 
1 1 1    1   30   18 o   42.718   1.1787   18.320   1.0048   17.173   1.4352   19.423   1.4071   41.400   1.7333   44.035   1.5977 -2.635563 2.357327 
1 1 1    1   30   19 o   91.597   0.9197   84.022   1.6840   84.947   2.3532   83.052   2.4109   92.115   1.2773   91.079   1.3235 1.036736 1.839359 
1 1 1    1   30   20 o   32.301   1.4529   10.492   0.9359   10.024   1.3571   10.916   1.2923   31.609   2.1467   32.994   1.9585 -1.384939 2.905872 
1 1 1    1   30   21 o   29.522   1.7534   8.7416   1.0340   9.0423   1.5085   8.4753   1.4200   29.998   2.5144   29.046   2.4444 0.9518929 3.506722 
1 1 1    1   30   22 o   70.909   0.9736   50.338   1.3804   51.526   1.9757   49.205   1.9296   71.726   1.3772   70.092   1.3765 1.633804 1.947149 
1 1 1    1   30   23 o   87.953   0.8556   77.428   1.5047   76.284   2.0991   78.638   2.1580   87.285   1.2024   88.620   1.2176 -1.335197 1.711233 
1 1 1    1   30   24 o   59.856   0.9431   35.946   1.1248   36.620   1.5344   35.163   1.6537   60.469   1.2687   59.244   1.3956 1.225033 1.886137 
1 1 1    1   30   25 o  106.049   0.8216  112.601   1.7412  113.052   2.5163  112.185   2.4119  106.250   1.1842  105.847   1.1393 0.4026260 1.643259 
1 1 1    1   30   26 o   29.701   1.2885   8.8500   0.7652   9.0399   1.0961   8.6694   1.0689   30.012   1.8261   29.391   1.8184 0.6209316 2.577059 
1 1 1    1   30   27 o   75.874   0.7561   57.676   1.1460   58.337   1.5883   56.957   1.6551   76.331   1.0404   75.417   1.0973 0.9134979 1.512115 
1 1 1    1   30   28 o   36.283   1.0406   13.193   0.7549   12.906   1.0512   13.498   1.0847   35.877   1.4650   36.689   1.4782 -0.8119812 2.081133 
1 1 1    1   30   29 o   80.330   0.7104   64.636   1.1410   63.410   1.6215   65.839   1.6058   79.573   1.0188   81.086   0.9902 -1.512878 1.420757 
1 1 1    1   30   30 o   40.976   0.8404   16.827   0.6887   16.787   0.9782   16.868   0.9698   40.926   1.1951   41.026   1.1819 -0.9962082E-01 1.680796 
1 1 1    1   30   31 o   39.445   0.8361   15.592   0.6595   15.923   0.9402   15.272   0.9254   39.858   1.1795   39.033   1.1854 0.8245201 1.672249 
1 1 1    1   30   32 o   38.541   0.8148   14.879   0.6271   13.736   0.8742   16.089   0.9000   37.016   1.1808   40.065   1.1231 -3.049175 1.629631 
1 1 1    1   30   33 o   56.803   0.6499   32.315   0.7383   32.769   1.0535   31.877   1.0350   57.195   0.9210   56.412   0.9174 0.7828140 1.299897 
1 1 1    1   30   34 o   52.062   0.6310   27.158   0.6569   27.010   0.9364   27.303   0.9218   51.921   0.9018   52.203   0.8828 -0.2827187 1.262005 
1 1 1    1   30   35 o   59.964   0.5907   36.030   0.7082   35.823   1.0145   36.227   0.9890   59.794   0.8484   60.134   0.8223 -0.3399391 1.181489 
1 1 1    1   30   36 o   36.944   0.6837   13.666   0.5042   14.008   0.7391   13.369   0.6897   37.372   0.9888   36.516   0.9444 0.8564682 1.367312 
1 1 1    1   30   37 o   20.197   1.0479   4.0869   0.4221   4.4052   0.6261   3.8216   0.5715   20.912   1.4969   19.481   1.4669 1.431503 2.095804 
1 1 1    1   30   38 o   19.784   1.0314   3.9411   0.4069   4.0147   0.6013   3.8789   0.5527   19.949   1.5070   19.619   1.4087 0.3294888 2.062888 
1 1 1    1   30   39 o   42.954   0.5873   18.460   0.5032   19.182   0.7442   17.851   0.6830   43.723   0.8510   42.186   0.8095 1.537491 1.174567 
1 1 1    1   30   40 o   25.304   1.0090   6.5848   0.4369   6.2482   0.8757   6.6964   0.5042   24.794   1.7660   25.813   0.9766 -1.018562 2.018000 
1 1 1    1   30   41 o   26.034   0.6973   6.7732   0.3594   7.1234   0.5546   6.5196   0.4719   26.601   1.0424   25.467   0.9265 1.134493 1.394618 
1 1 1    1   30   42 o   16.434   0.9583   2.7472   0.3100   2.6753   0.4795   2.7988   0.4063   16.229   1.4774   16.640   1.2210 -0.4115162 1.916612 
1 1 1    1   30   43 o   13.302   1.3520   1.8004   0.3474   1.7385   0.4348   1.9098   0.5776   13.036   1.6675   13.568   2.1286 -0.5319204 2.703936 
1 1 1    1   30   44 o   18.198   0.9670   3.4367   0.3354   3.6139   0.4221   3.1331   0.5525   18.899   1.1166   17.496   1.5790 1.403452 1.933932 
1 1 1    1   30   45 o   13.116   1.0729   1.7539   0.2790   1.6822   0.3679   1.8510   0.4280   12.821   1.4348   13.412   1.5957 -0.5912657 2.145891 
1 1 1    1   30   46 o   5.2641   1.5222   0.1153   0.2518   0.0255   0.3264   0.2471   0.3956   4.6602   1.9868   5.8681   2.3067 -1.207915 3.044360 
1 1 1    1   30   47 o   12.121   1.0610   1.5484   0.2467   1.6372   0.3138   1.4047   0.3992   12.648   1.2406   11.594   1.7217 1.054208 2.122089 
1 1 1    1   30   48 o   28.769   0.4394   8.3725   0.2491   8.5752   0.3279   8.0956   0.3832   29.201   0.5615   28.337   0.6761 0.8641376 0.8788449 
1 1 1    1   30   49 o   9.3354   1.0497   0.9293   0.1893   0.9873   0.2560   0.8594   0.2811   9.7651   1.3110   8.9057   1.6397 0.8593702 2.099412 
1 1 1    1   30   50 o   4.6186   1.2560   0.1652   0.1678   0.2470   0.2268   0.0662   0.2495   5.0205   1.7881   4.2166   1.7643 0.8038411 2.511981 
1 1 1    1   30   51 o   16.957   0.4843   2.9225   0.1631   2.9582   0.2188   2.8777   0.2446   17.090   0.6400   16.824   0.7270 0.2653217 0.9685978 
1 1 1    1   30   52 o   6.3925   1.2092   0.4692   0.1576   0.4858   0.2213   0.4520   0.2246   6.5138   1.6860   6.2712   1.7339 0.2425885 2.418446 
1 1 1    1   30   53 o   4.5629   1.2558   0.1870   0.1648   0.1802   0.2405   0.1930   0.2262   4.5610   1.7968   4.5648   1.7549 -0.3755093E-02 2.511586 
1 1 1    1   30   54 o   12.532   0.5133   1.6250   0.1276   1.4217   0.1829   1.8181   0.1782   11.737   0.7791   13.327   0.6686 -1.590149 1.026693 
1 1 1    1   30   55 o   3.7613   1.0550   0.1156   0.1178   0.1262   0.1721   0.1063   0.1617   3.8494   1.5187   3.6732   1.4649 0.1761143 2.110033 
1 1 1    1   30   56 o   4.4224   1.0091   0.2240   0.1017   0.1956   0.1391   0.2567   0.1491   4.1704   1.4062   4.6745   1.4476 -0.5041075 2.018139 
1 1 1    1   30   57 o   7.9029   0.5515   0.6355   0.0852   0.4789   0.1105   0.8645   0.1336   6.7226   0.8220   9.0832   0.7356 -2.360591 1.103083 
1 1 1    1   30   58 o   3.3564   0.8867   0.1178   0.0794   0.1046   0.1053   0.1352   0.1209   3.2034   1.2071   3.5093   1.2992 -0.3059089 1.773426 
1 1 1    1   30   59 o   3.4366   0.9030   0.1169   0.0873   0.0392   0.1191   0.2075   0.1284   2.8071   1.1984   4.0660   1.3511 -1.258940 1.805988 
1 1 1    1   30   60 o   2.8614   0.8166   0.0399   0.0781  -0.0471   0.1075   0.1371   0.1136   2.2555   1.0362   3.4673   1.2625 -1.211823 1.633255 
1 1 1    1   30   61 o   2.4445   0.7784  -0.0176   0.0794  -0.0651   0.1315   0.0096   0.0995   2.4271   1.1271   2.4618   1.0739 -0.3476143E-01 1.556785 
1 1 1    1   30   62 o   2.2645   0.7073  -0.0053   0.0631   0.0057   0.0886  -0.0167   0.0898   2.3237   1.0134   2.2053   0.9871 0.1184061 1.414678 
1 1 1    1   30   63 o   2.5290   0.7093   0.0422   0.0563   0.0876   0.0784  -0.0063   0.0810   2.8964   1.0492   2.1617   0.9549 0.7346358 1.418688 
1 1 1    1   30   64 o   2.4665   0.7193   0.0350   0.0569   0.0532   0.0881   0.0221   0.0744   2.6537   1.0722   2.2794   0.9591 0.3742161 1.438555 
1 1 1    1   30   65 o   2.3530   0.6723   0.0308   0.0520  -0.0238   0.0803   0.0701   0.0681   2.0478   0.9244   2.6582   0.9765 -0.6103508 1.344644 
1 1 1    1   30   66 o   2.7855   0.6853   0.0752   0.0461   0.1165   0.0756   0.0506   0.0583   3.1969   1.0361   2.3741   0.8971 0.8228025 1.370518 
1 1 1    1   30   67 o   3.3635   0.6948   0.1287   0.0497   0.1537   0.0740   0.1081   0.0672   3.6373   0.9907   3.0896   0.9744 0.5476630 1.389557 
1 1 1    1   31    0 o   64.875   0.9060   42.155   1.6610   42.155   1.6610   42.155   1.6610   64.875   1.2813   64.875   1.2813 0.000000 0.000000 
1 1 1    1   31    1 o   58.336   1.0190   34.010   1.1849   33.393   1.6054   34.749   1.7563   57.758   1.3898   58.914   1.4905 -1.156658 2.037932 
1 1 1    1   31    2 o   47.856   1.2550   23.037   1.1634   23.340   1.4775   22.542   1.8874   48.282   1.5301   47.430   1.9897 0.8522797 2.510021 
1 1 1    1   31    3 o  141.000   0.9071  198.967   2.5579  197.804   3.5924  200.164   3.6429  140.582   1.2777  141.417   1.2880 -0.8350830 1.814235 
1 1 1    1   31    4 o   26.246   1.8624   6.9334   0.9748   6.5573   1.4073   7.2803   1.3515   25.556   2.7534   26.937   2.5087 -1.381310 3.724863 
1 1 1    1   31    5 o   23.338   1.9767   5.4592   0.9217   5.1600   1.2734   5.7885   1.3359   22.667   2.8089   24.009   2.7820 -1.341787 3.953403 
1 1 1    1   31    6 o   34.404   1.3693   11.849   0.9417   11.332   1.3107   12.401   1.3537   33.628   1.9488   35.179   1.9241 -1.550297 2.738623 
1 1 1    1   31    7 o   93.590   0.8462   87.551   1.5796   86.255   2.1482   89.078   2.3307   92.839   1.1569   94.340   1.2352 -1.501915 1.692441 
1 1 1    1   31    8 o   82.036   0.9030   67.489   1.4775   69.366   2.0326   65.386   2.1515   83.251   1.2208   80.820   1.3310 2.430359 1.806088 
1 1 1    1   31    9 o   33.564   1.4145   11.295   0.9492   11.081   1.3510   11.504   1.3338   33.248   2.0318   33.880   1.9685 -0.6318588 2.828987 
1 1 1    1   31   10 o   64.496   0.9602   41.679   1.2365   40.984   1.7936   42.307   1.7069   63.981   1.4017   65.010   1.3128 -1.029240 1.920465 
1 1 1    1   31   11 o  119.486   0.9151  142.875   2.1863  147.258   3.1190  138.641   3.0655  121.288   1.2858  117.684   1.3024 3.603546 1.830155 
1 1 1    1   31   12 o   89.360   0.9072   79.974   1.6202   78.672   2.3218   81.210   2.2621   88.649   1.3096   90.071   1.2557 -1.422401 1.814317 
1 1 1    1   31   13 o   57.951   1.0924   33.743   1.2599   34.888   1.7165   32.405   1.8550   59.025   1.4541   56.876   1.6307 2.148758 2.184832 
1 1 1    1   31   14 o   78.792   0.9208   62.123   1.4504   59.801   2.0287   64.551   2.0745   77.286   1.3125   80.298   1.2917 -3.012543 1.841523 
1 1 1    1   31   15 o   99.226   0.9580   98.661   1.8870   97.956   2.8423   99.216   2.5233   98.901   1.4369   99.551   1.2673 -0.6499481 1.915972 
1 1 1    1   31   16 o   78.038   0.9408   60.743   1.4591   58.991   1.9443   63.001   2.2077   76.760   1.2665   79.316   1.3917 -2.555977 1.881696 
1 1 1    1   31   17 o   43.009   1.1642   18.496   1.0002   19.399   1.4588   17.695   1.3740   43.997   1.6579   42.022   1.6348 1.975044 2.328339 
1 1 1    1   31   18 o   68.168   0.9283   46.613   1.2611   47.551   1.7225   45.530   1.8515   68.913   1.2498   67.424   1.3731 1.489479 1.856669 
1 1 1    1   31   19 o   24.070   1.5995   5.8152   0.7694   5.5116   1.0743   6.1350   1.1025   23.423   2.2932   24.716   2.2304 -1.292177 3.199013 
1 1 1    1   31   20 o   29.409   1.3234   8.6710   0.7748   7.5845   1.0757   9.8419   1.1167   27.491   1.9565   31.326   1.7824 -3.834446 2.646703 
1 1 1    1   31   21 o   26.828   1.3958   7.2260   0.7488   7.0610   1.0594   7.3907   1.0584   26.520   1.9974   27.135   1.9503 -0.6146317 2.791602 
1 1 1    1   31   22 o   50.368   0.8444   25.405   0.8505   25.264   1.1917   25.552   1.2141   50.226   1.1864   50.511   1.2018 -0.2852058 1.688718 
1 1 1    1   31   23 o   24.774   1.4063   6.1640   0.6967   6.0347   0.9797   6.2963   0.9911   24.511   1.9984   25.038   1.9791 -0.5267105 2.812607 
1 1 1    1   31   24 o   60.929   0.7476   37.158   0.9105   36.773   1.2635   37.573   1.3131   60.602   1.0425   61.256   1.0718 -0.6533318 1.495156 
1 1 1    1   31   25 o   18.864   2.0621   3.6654   0.7560   4.0302   1.0553   3.2806   1.0837   19.989   2.6398   17.739   3.1686 2.249514 4.124178 
1 1 1    1   31   26 f   19.526   1.8393   3.8526   0.7169   3.9365   0.9909   3.7604   1.0386   19.756   2.5078   19.296   2.6911 0.4594784 3.678523 
1 1 1    1   31   27 o   26.065   1.3418   6.8266   0.6991   6.7081   0.9692   6.9551   1.0093   25.831   1.8761   26.299   1.9189 -0.4680614 2.683607 
1 1 1    1   31   28 o   57.008   0.7743   32.542   0.8799   32.304   1.1950   32.823   1.3005   56.785   1.0522   57.230   1.1362 -0.4454460 1.548577 
1 1 1    1   31   29 o   61.039   0.7462   37.468   0.8981   38.184   1.1815   36.487   1.3822   61.743   0.9568   60.335   1.1454 1.408295 1.492488 
1 1 1    1   31   30 o   22.351   1.2824   5.0360   0.5718   4.6358   0.8094   5.4349   0.8080   21.458   1.8860   23.245   1.7381 -1.787710 2.564718 
1 1 1    1   31   31 o   11.496   2.2282   1.3878   0.5312   1.1667   0.7420   1.6202   0.7609   10.633   3.2162   12.359   3.0848 -1.725878 4.456462 
1 1 1    1   31   32 o   18.350   1.3492   3.4132   0.4929   3.1061   0.7072   3.7032   0.6872   17.534   2.0167   19.166   1.7929 -1.631830 2.698445 
1 1 1    1   31   33 o   37.111   0.7245   13.816   0.5373   13.733   0.7743   13.892   0.7463   37.001   1.0463   37.220   1.0025 -0.2185173 1.449073 
1 1 1    1   31   34 o   41.224   0.6517   17.010   0.5351   17.336   0.7969   16.743   0.7222   41.578   0.9583   40.869   0.8836 0.7088432 1.303480 
1 1 1    1   31   35 o   15.133   1.3927   2.3018   0.4160   2.8688   0.6167   1.8284   0.5635   16.843   1.8308   13.423   2.0992 3.419901 2.785422 
1 1 1    1   31   36 o   37.073   0.6394   13.789   0.4713   13.793   0.7059   13.787   0.6330   37.071   0.9521   37.076   0.8537 -0.5233765E-02 1.278827 
1 1 1    1   31   37 o   26.203   0.7571   6.9009   0.3960   6.9449   0.5791   6.8623   0.5427   26.278   1.1018   26.129   1.0385 0.1485519 1.514103 
1 1 1    1   31   38 o   11.241   1.5595   1.3164   0.3421   1.7553   0.5024   0.9368   0.4672   13.122   1.9144   9.3596   2.4624 3.762698 3.119060 
1 1 1    1   31   39 o   12.157   1.4685   1.4787   0.3433   1.8938   0.5540   1.2199   0.4374   13.589   2.0385   10.726   2.1142 2.863303 2.936934 
1 1 1    1   31   40 o   10.989   1.4165   1.2733   0.3015   1.1776   0.4497   1.3515   0.4064   10.481   2.2139   11.497   1.7676 -1.015177 2.833005 
1 1 1    1   31   41 o   12.399   1.1525   1.5543   0.2838   1.7082   0.4336   1.4390   0.3754   12.922   1.6778   11.875   1.5805 1.046692 2.304972 
1 1 1    1   31   42 o   20.854   0.7809   4.3818   0.3219   4.2951   0.4224   4.5020   0.4972   20.625   1.0241   21.083   1.1791 -0.4579544 1.561753 
1 1 1    1   31   43 o   8.3266   1.4610   0.7647   0.2443   0.6056   0.3624   0.8971   0.3307   7.5101   2.2427   9.1431   1.8730 -1.632991 2.921958 
1 1 1    1   31   44 o   25.508   0.5803   6.5862   0.2895   6.6742   0.3737   6.4541   0.4577   25.746   0.7257   25.269   0.9056 0.4763184 1.160519 
1 1 1    1   31   45 o   6.9329   1.5572   0.5127   0.2496   0.6535   0.3390   0.3458   0.3690   7.7034   2.1301   6.1624   2.2721 1.541023 3.114466 
1 1 1    1   31   46 o   17.816   0.6645   3.2109   0.2356   3.1164   0.3155   3.3301   0.3541   17.532   0.8997   18.101   0.9782 -0.5684605 1.329028 
1 1 1    1   31   47 o   13.708   0.8182   1.9373   0.2229   2.1641   0.3138   1.7060   0.3168   14.545   1.0786   12.871   1.2307 1.674146 1.636475 
1 1 1    1   31   48 o   4.2619   1.3027   0.0058   0.2043   0.0532   0.2802  -0.0480   0.2986   4.3790   1.8527   4.1448   1.8317 0.2341175 2.605313 
1 1 1    1   31   49 o   12.092   0.7770   1.5228   0.1867   1.6159   0.2554   1.4158   0.2736   12.521   1.0197   11.664   1.1727 0.8569059 1.554039 
1 1 1    1   31   50 o   4.0199   1.2356  -0.0265   0.1817  -0.1222   0.2295   0.1345   0.2976   3.3264   1.5222   4.7133   1.9466 -1.386914 2.471100 
1 1 1    1   31   51 o   12.987   0.6521   1.7573   0.1672   1.8304   0.2227   1.6629   0.2532   13.338   0.8350   12.635   1.0020 0.7028999 1.304282 
1 1 1    1   31   52 f   4.6905   1.2230   0.2271   0.1509   0.2331   0.2001   0.2192   0.2298   4.6860   1.6785   4.6950   1.7791 -0.9024143E-02 2.445937 
1 1 1    1   31   53 o   12.233   0.5997   1.5735   0.1450   1.7333   0.1985   1.3903   0.2125   12.951   0.7662   11.515   0.9228 1.435808 1.199434 
1 1 1    1   31   54 o   11.544   0.5495   1.3833   0.1257   1.3730   0.1669   1.3969   0.1912   11.523   0.7240   11.565   0.8267 -0.4190826E-01 1.098953 
1 1 1    1   31   55 o   3.1959   0.9668   0.0251   0.1124  -0.0439   0.1573   0.0972   0.1608   2.8414   1.2874   3.5504   1.4426 -0.7089865 1.933514 
1 1 1    1   31   56 o   4.9853   0.8827   0.2979   0.0886   0.3423   0.1234   0.2507   0.1272   5.4177   1.1724   4.5529   1.3199 0.8648458 1.765376 
1 1 1    1   31   57 o   2.9732   0.8925   0.0513   0.0927   0.0304   0.1341   0.0704   0.1282   2.8810   1.2517   3.0655   1.2726 -0.1844635 1.785005 
1 1 1    1   31   58 o   2.7332   0.8224   0.0086   0.0819   0.1091   0.1242  -0.0688   0.1090   3.2875   1.2924   2.1789   1.0172 1.108611 1.644717 
1 1 1    1   31   59 o   2.7909   0.8313   0.0452   0.0792   0.0550   0.1128   0.0356   0.1112   2.8580   1.1906   2.7238   1.1604 0.1342611 1.662554 
1 1 1    1   31   60 o   2.8333   0.7874   0.0562   0.0702   0.1268   0.0991  -0.0150   0.0995   3.3428   1.1829   2.3239   1.0397 1.018840 1.574874 
1 1 1    1   31   61 o   2.2489   0.7031  -0.0350   0.0680  -0.1350   0.1006   0.0491   0.0922   1.8413   0.8907   2.6565   1.0882 -0.8151475 1.406239 
1 1 1    1   31   62 o   2.5192   0.7276   0.0404   0.0585   0.0182   0.0819   0.0636   0.0837   2.3336   0.9950   2.7048   1.0619 -0.3712299 1.455190 
1 1 1    1   31   63 o   3.9113   0.7108   0.1773   0.0548   0.1809   0.0892   0.1752   0.0695   3.8990   1.0978   3.9237   0.9033 -0.2471328E-01 1.421672 
1 1 1    1   31   64 f   3.2763   0.6855   0.1256   0.0506   0.0757   0.0778   0.1623   0.0666   2.7752   1.0390   3.7775   0.8944 -1.002260 1.370941 
1 1 1    1   31   65 o   4.8498   0.3116   0.2192   0.0259   0.2010   0.0293   0.2849   0.0556   4.4528   0.3288   5.2468   0.5294 -0.7939787 0.6231797 
1 1 1    1   31   66 o   2.4586   0.6773   0.0181   0.0533  -0.0508   0.0701   0.1120   0.0819   1.7588   0.8192   3.1584   1.0789 -1.399607 1.354643 
1 1 1    1   32    0 o   92.610   0.8668   85.854   2.2696   85.854   2.2696   85.854   2.2696   92.610   1.2259   92.610   1.2259 0.000000 0.000000 
1 1 1    1   32    1 o   58.765   0.9958   34.496   1.1687   32.189   1.6122   37.052   1.6967   56.698   1.4217   60.832   1.3946 -4.134010 1.991557 
1 1 1    1   32    2 o   49.075   1.1649   24.152   1.1263   24.277   1.4732   23.975   1.7471   49.236   1.4961   48.913   1.7859 0.3225899 2.329762 
1 1 1    1   32    3 o  140.869   1.0237  198.819   2.8722  197.553   4.2526  199.882   3.8948  140.447   1.5140  141.291   1.3783 -0.8438416 2.047389 
1 1 1    1   32    4 o   36.749   1.3658   13.539   1.0034   14.089   1.4254   12.999   1.4127   37.491   1.9010   36.008   1.9617 1.482616 2.731686 
1 1 1    1   32    5 o  143.331   1.0114  205.545   2.8961  202.195   3.9894  209.277   4.2109  142.101   1.4037  144.561   1.4565 -2.459808 2.022798 
1 1 1    1   32    6 o  132.134   0.9954  174.923   2.6254  176.352   3.6097  173.318   3.8254  132.714   1.3600  131.555   1.4539 1.158066 1.990817 
1 1 1    1   32    7 o   45.824   1.1680   21.041   1.0681   21.081   1.4644   20.995   1.5614   45.873   1.5961   45.774   1.7056 0.9855652E-01 2.335932 
1 1 1    1   32    8 o   97.999   0.9423   96.152   1.8467   95.707   2.5922   96.611   2.6315   97.769   1.3257   98.228   1.3395 -0.4595490 1.884571 
1 1 1    1   32    9 o  131.497   1.0267  173.191   2.6983  173.463   3.7508  172.898   3.8847  131.608   1.4250  131.386   1.4784 0.2216949 2.053323 
1 1 1    1   32   10 o  100.435   0.9782  100.983   1.9646   99.052   2.7487  103.000   2.8091   99.454   1.3819  101.416   1.3850 -1.962112 1.956465 
1 1 1    1   32   11 o   43.603   1.2220   19.049   1.0655   18.599   1.4903   19.520   1.5239   43.077   1.7298   44.130   1.7266 -1.053009 2.444073 
1 1 1    1   32   12 o   47.198   1.1310   22.307   1.0660   22.064   1.4637   22.582   1.5557   46.926   1.5595   47.470   1.6386 -0.5432549 2.262091 
1 1 1    1   32   13 o  106.951   0.9310  114.562   1.9901  114.885   2.7657  114.216   2.8659  107.110   1.2911  106.792   1.3418 0.3181305 1.862062 
1 1 1    1   32   14 o   58.735   0.9548   34.527   1.1212   33.500   1.5609   35.621   1.6115   57.834   1.3494   59.636   1.3511 -1.801899 1.909594 
1 1 1    1   32   15 o   74.489   0.8090   55.545   1.2048   55.280   1.6808   55.824   1.7278   74.307   1.1310   74.670   1.1569 -0.3628464 1.617923 
1 1 1    1   32   16 o   49.174   0.9093   24.222   0.8942   23.921   1.2672   24.520   1.2619   48.869   1.2965   49.479   1.2752 -0.6098785 1.818553 
1 1 1    1   32   17 o   67.099   0.7817   45.077   1.0490   45.295   1.4895   44.862   1.4777   67.260   1.1073   66.938   1.1038 0.3220749 1.563447 
1 1 1    1   32   18 o   53.561   0.8537   28.736   0.9138   28.630   1.3169   28.834   1.2691   53.464   1.2315   53.657   1.1826 -0.1928253 1.707420 
1 1 1    1   32   19 o   48.895   0.8666   23.932   0.8470   25.021   1.2136   22.897   1.1827   49.980   1.2141   47.810   1.2368 2.170090 1.733162 
1 1 1    1   32   20 o   41.203   0.9513   17.012   0.7839   17.104   1.1105   16.921   1.1067   41.314   1.3440   41.091   1.3466 0.2221222 1.902561 
1 1 1    1   32   21 o   26.725   1.3031   7.1658   0.6961   7.3367   1.0052   7.0083   0.9650   27.030   1.8594   26.420   1.8262 0.6099567 2.606220 
1 1 1    1   32   22 o   81.313   0.7116   66.203   1.1571   66.391   1.6462   66.019   1.6268   81.426   1.0109   81.199   1.0018 0.2274780 1.423144 
1 1 1    1   32   23 o   18.289   1.7478   3.3732   0.6389   3.3971   0.9211   3.3509   0.8870   18.349   2.5100   18.229   2.4329 0.1201763 3.495574 
1 1 1    1   32   24 o   16.530   1.8910   2.7623   0.6247   2.7829   0.9023   2.7434   0.8658   16.586   2.7199   16.474   2.6278 0.1118717 3.782005 
1 1 1    1   32   25 o   46.038   0.8152   21.319   0.7473   20.240   1.0927   22.267   1.0242   44.934   1.2159   47.142   1.0862 -2.208321 1.630479 
1 1 1    1   32   26 o   27.761   1.0990   7.7600   0.6080   7.4532   0.8876   8.0312   0.8345   27.237   1.6295   28.285   1.4751 -1.048363 2.197974 
1 1 1    1   32   27 o   46.456   0.7382   21.624   0.6853   21.700   0.9906   21.554   0.9491   46.532   1.0644   46.380   1.0232 0.1529121 1.476417 
1 1 1    1   32   28 o   7.7748   2.2163   0.2385   0.5405   0.5347   0.7804  -0.0347   0.7493   8.5839   3.2713   6.9656   2.9911 1.618296 4.432599 
1 1 1    1   32   29 o   23.240   1.3178   5.4312   0.6116   5.1157   0.8396   5.7880   0.8928   22.522   1.8639   23.957   1.8634 -1.434366 2.635558 
1 1 1    1   32   30 o   18.019   1.6343   3.3245   0.5830   3.7616   0.8108   2.8567   0.8388   19.279   2.1028   16.759   2.5025 2.519669 3.268673 
1 1 1    1   32   31 o   15.036   1.9112   2.3728   0.5559   2.7983   0.7812   1.9365   0.7912   16.593   2.3542   13.480   3.0113 3.112318 3.822342 
1 1 1    1   32   32 o   34.467   0.7944   11.914   0.5459   12.094   0.8074   11.762   0.7409   34.702   1.1633   34.232   1.0822 0.4705315 1.588825 
1 1 1    1   32   33 o   50.803   0.6109   25.872   0.6205   26.142   0.8918   25.618   0.8639   51.059   0.8733   50.548   0.8545 0.5112648 1.221838 
1 1 1    1   32   34 o   31.049   0.7590   9.6684   0.4706   10.040   0.6889   9.3433   0.6443   31.605   1.0899   30.493   1.0565 1.111654 1.517908 
1 1 1    1   32   35 o   18.742   1.0792   3.5263   0.4023   3.8012   0.6086   3.3129   0.5362   19.379   1.5702   18.104   1.4809 1.275490 2.158340 
1 1 1    1   32   36 o   44.599   0.5646   19.933   0.4999   20.185   0.7562   19.737   0.6662   44.841   0.8432   44.358   0.7509 0.4832153 1.129128 
1 1 1    1   32   37 o   16.998   1.0023   2.9354   0.3385   2.8405   0.5041   3.0133   0.4568   16.734   1.5061   17.263   1.3230 -0.5294876 2.004692 
1 1 1    1   32   38 o   13.988   1.2555   2.0888   0.3334   1.6540   0.5268   2.3794   0.4307   12.661   2.0804   15.314   1.4061 -2.653227 2.511032 
1 1 1    1   32   39 o   22.963   0.7059   5.3187   0.3220   5.2937   0.4836   5.3387   0.4316   22.903   1.0557   23.022   0.9373 -0.1194534 1.411755 
1 1 1    1   32   40 o   24.635   0.6083   6.0840   0.2979   6.3425   0.4503   5.8828   0.3973   25.091   0.8973   24.179   0.8216 0.9119682 1.216621 
1 1 1    1   32   41 o   16.709   0.9948   2.8509   0.3324   2.7690   0.4640   2.9372   0.4763   16.462   1.4093   16.956   1.4045 -0.4939270 1.989665 
1 1 1    1   32   42 o   12.458   0.9861   1.6096   0.2423   1.4428   0.3613   1.7460   0.3268   11.834   1.5264   13.082   1.2489 -1.247915 1.972236 
1 1 1    1   32   43 o   9.5630   1.2413   0.9218   0.2278   1.3288   0.3666   0.6657   0.2908   11.314   1.6203   7.8119   1.8810 3.502250 2.482611 
1 1 1    1   32   44 o   5.4900   1.4595   0.1864   0.2324  -0.0419   0.3126   0.4687   0.3476   4.3125   1.8920   6.6676   2.2228 -2.355097 2.918960 
1 1 1    1   32   45 o   14.520   0.7682   2.1501   0.2208   2.1154   0.2909   2.1971   0.3389   14.404   1.0100   14.635   1.1579 -0.2313805 1.536458 
1 1 1    1   32   46 o   4.1485   1.2941  -0.0548   0.2131   0.0485   0.2758  -0.2078   0.3355   4.3406   1.8373   3.9565   1.8230 0.3841100 2.588284 
1 1 1    1   32   47 o   11.228   0.8567   1.3140   0.1922   1.3615   0.2693   1.2647   0.2743   11.448   1.1761   11.009   1.2460 0.4396191 1.713363 
1 1 1    1   32   48 o   18.698   0.5154   3.5570   0.1927   3.5355   0.2694   3.5795   0.2758   18.643   0.7224   18.753   0.7353 -0.1098385 1.030764 
1 1 1    1   32   49 o   4.3221   1.1929   0.1203   0.1551  -0.0012   0.2085   0.2709   0.2322   3.5683   1.5555   5.0759   1.8090 -1.507608 2.385801 
1 1 1    1   32   50 o   4.9613   1.2217   0.2697   0.1488   0.2794   0.2011   0.2580   0.2212   5.0087   1.6907   4.9140   1.7640 0.9470177E-01 2.443395 
1 1 1    1   32   51 o   7.2747   0.9520   0.5897   0.1342   0.5989   0.1788   0.5778   0.2029   7.4555   1.1991   7.0938   1.4789 0.3616462 1.903990 
1 1 1    1   32   52 o   3.7172   1.0654   0.0773   0.1307   0.1909   0.1811  -0.0461   0.1888   4.2869   1.5896   3.1476   1.4191 1.139307 2.130871 
1 1 1    1   32   53 o   5.6389   1.0527   0.3808   0.1205   0.3684   0.1706   0.3932   0.1702   5.5388   1.5024   5.7390   1.4750 -0.2002468 2.105387 
1 1 1    1   32   54 o   2.8501   0.8988  -0.0175   0.1025  -0.0422   0.1346   0.0166   0.1582   2.6155   1.1874   3.0848   1.3497 -0.4693227 1.797622 
1 1 1    1   32   55 o   9.3283   0.4828   0.8912   0.0869   0.8301   0.1080   1.0034   0.1464   8.9349   0.6046   9.7218   0.7528 -0.7869091 0.9655367 
1 1 1    1   32   56 o   2.4282   0.8009  -0.0865   0.0958  -0.1464   0.1300  -0.0155   0.1416   2.1398   1.0301   2.7166   1.2267 -0.5768328 1.601896 
1 1 1    1   32   57 o   4.9348   0.8814   0.2996   0.0872   0.3294   0.1260   0.2723   0.1208   5.1860   1.2315   4.6836   1.2613 0.5024271 1.762751 
1 1 1    1   32   58 o   2.9760   0.8320   0.0638   0.0762   0.1416   0.1146   0.0021   0.1020   3.5072   1.2688   2.4448   1.0766 1.062341 1.663997 
1 1 1    1   32   59 o   3.9981   0.8097   0.1891   0.0711   0.1221   0.0983   0.2628   0.1031   3.2980   1.1766   4.6982   1.1126 -1.400226 1.619397 
1 1 1    1   32   60 o   4.8204   0.4349   0.2311   0.0404   0.2008   0.0496   0.2902   0.0694   4.3948   0.5647   5.2461   0.6615 -0.8512583 0.8698009 
1 1 1    1   32   61 f   3.2082   0.7670   0.1163   0.0590   0.0978   0.0846   0.1338   0.0822   3.0245   1.0905   3.3920   1.0788 -0.3675377 1.533928 
1 1 1    1   32   62 o   2.3138   0.6745   0.0295   0.0507   0.0168   0.0707   0.0429   0.0727   2.1949   0.9296   2.4328   0.9775 -0.2378871 1.348988 
1 1 1    1   32   63 f   2.5786   0.6856   0.0618   0.0490   0.0335   0.0758   0.0822   0.0644   2.3842   0.9831   2.7731   0.9558 -0.3889432 1.371148 
1 1 1    1   32   64 o   1.9309   0.6024  -0.0100   0.0462  -0.0377   0.0707   0.0108   0.0611   1.8369   0.8424   2.0249   0.8613 -0.1879282 1.204746 
1 1 1    1   32   65 o   2.1672   0.6726  -0.0021   0.0560  -0.0073   0.0786   0.0034   0.0799   2.1251   0.9393   2.2094   0.9629 -0.8424211E-01 1.345190 
1 1 1    1   33    0 o   69.187   0.9501   47.959   1.8577   47.959   1.8577   47.959   1.8577   69.187   1.3437   69.187   1.3437 0.000000 0.000000 
1 1 1    1   33    1 f   29.676   1.5812   8.8358   0.9373   8.6966   1.2892   8.9919   1.3651   29.431   2.1902   29.921   2.2812 -0.4902859 3.162374 
1 1 1    1   33    2 o   87.334   0.8640   76.376   1.5086   76.022   2.1577   76.714   2.1100   87.134   1.2381   87.533   1.2053 -0.3984299 1.727914 
1 1 1    1   33    3 o   41.316   1.2066   17.128   0.9934   17.305   1.3524   16.921   1.4639   41.553   1.6274   41.080   1.7818 0.4725761 2.413100 
1 1 1    1   33    4 o   65.309   0.9471   42.719   1.2371   42.836   1.7499   42.602   1.7491   65.399   1.3379   65.220   1.3409 0.1795349 1.894186 
1 1 1    1   33    5 o   51.361   1.0426   26.415   1.0704   26.009   1.4851   26.854   1.5443   50.952   1.4574   51.771   1.4914 -0.8195648 2.085281 
1 1 1    1   33    6 o  133.867   1.0253  179.576   2.7305  179.906   3.6784  179.171   4.0750  134.017   1.3724  133.717   1.5237 0.3002014 2.050647 
1 1 1    1   33    7 o   68.260   0.9045   46.596   1.2335   48.110   1.7941   45.238   1.6987   69.309   1.2943   67.211   1.2637 2.098038 1.808908 
1 1 1    1   33    8 o   54.744   0.9487   30.054   1.0371   29.252   1.4960   30.797   1.4391   54.037   1.3843   55.452   1.2976 -1.415077 1.897341 
1 1 1    1   33    9 f   49.274   0.9894   24.337   0.9737   24.067   1.4103   24.583   1.3461   49.010   1.4388   49.538   1.3586 -0.5278015 1.978869 
1 1 1    1   33   10 o   35.289   1.2294   12.485   0.8655   12.563   1.2716   12.417   1.1814   35.388   1.7967   35.189   1.6786 0.1983185 2.458837 
1 1 1    1   33   11 o   40.594   1.0165   16.528   0.8246   15.955   1.1764   17.081   1.1561   39.900   1.4742   41.288   1.4000 -1.387638 2.033036 
1 1 1    1   33   12 o   48.872   0.8844   23.924   0.8644   24.009   1.2284   23.839   1.2166   48.959   1.2546   48.786   1.2469 0.1730385 1.768825 
1 1 1    1   33   13 o   58.273   0.8002   33.984   0.9322   34.654   1.3439   33.362   1.2941   58.826   1.1422   57.720   1.1210 1.105503 1.600447 
1 1 1    1   33   14 o   94.982   0.7468   90.329   1.4184   90.365   2.0267   90.294   1.9857   95.000   1.0667   94.965   1.0455 0.3502655E-01 1.493606 
1 1 1    1   33   15 o   69.360   0.7487   48.174   1.0385   47.614   1.4708   48.730   1.4665   68.958   1.0665   69.762   1.0510 -0.8045883 1.497350 
1 1 1    1   33   16 o   15.469   2.2523   2.5087   0.6746   2.9276   0.9695   2.1154   0.9393   16.770   2.9988   14.168   3.3612 2.601645 4.504530 
1 1 1    1   33   17 o   31.850   1.1310   10.178   0.7204   10.115   1.0264   10.239   1.0113   31.752   1.6163   31.949   1.5826 -0.1972866 2.262099 
1 1 1    1   33   18 o   63.940   0.7533   40.912   0.9629   39.825   1.3377   42.080   1.3871   63.060   1.0607   64.820   1.0699 -1.760036 1.506580 
1 1 1    1   33   19 f   23.488   1.4001   5.5360   0.6570   5.8662   0.9541   5.2383   0.9061   24.153   1.9752   22.823   1.9850 1.329863 2.800289 
1 1 1    1   33   20 o   26.559   1.2132   7.0732   0.6436   7.3343   0.9399   6.8427   0.8832   27.018   1.7393   26.101   1.6918 0.9179459 2.426435 
1 1 1    1   33   21 o   33.595   0.9827   11.332   0.6593   11.120   0.9535   11.527   0.9127   33.290   1.4321   33.901   1.3461 -0.6113777 1.965428 
1 1 1    1   33   22 o   28.556   1.1085   8.1883   0.6330   8.3079   0.8983   8.0703   0.8922   28.763   1.5616   28.348   1.5737 0.4151230 2.217008 
1 1 1    1   33   23 o   44.936   0.7716   20.237   0.6931   20.236   0.9964   20.237   0.9648   44.934   1.1088   44.939   1.0734 -0.4608154E-02 1.543229 
1 1 1    1   33   24 o   20.927   1.3734   4.4283   0.5724   4.0206   0.8171   4.8213   0.8023   19.969   2.0459   21.885   1.8329 -1.915964 2.746830 
1 1 1    1   33   25 o   11.872   2.2402   1.4932   0.5410   1.4482   0.8010   1.5309   0.7335   11.724   3.2855   12.019   3.0463 -0.2945118 4.480489 
1 1 1    1   33   26 o   24.501   1.1287   6.0639   0.5509   5.5558   0.7896   6.5457   0.7689   23.489   1.6809   25.513   1.5069 -2.024239 2.257486 
1 1 1    1   33   27 o   16.686   1.5096   2.8107   0.5030   2.9838   0.7356   2.6587   0.6894   17.166   2.1426   16.205   2.1271 0.9607067 3.019106 
1 1 1    1   33   28 f   6.9114   2.0322   0.0954   0.4713  -0.1495   0.6734   0.3307   0.6599   6.3196   2.7748   7.5031   2.9698 -1.183544 4.064356 
1 1 1    1   33   29 o   43.411   0.6589   18.871   0.5716   19.479   0.8296   18.322   0.7886   44.074   0.9411   42.748   0.9224 1.326523 1.317765 
1 1 1    1   33   30 o   11.949   1.8363   1.5210   0.4371   1.0685   0.6302   1.9406   0.6069   10.082   2.9434   13.815   2.1963 -3.732992 3.672539 
1 1 1    1   33   31 o   40.958   0.6297   16.815   0.5150   17.098   0.7523   16.565   0.7064   41.280   0.9113   40.637   0.8692 0.6427879 1.259345 
1 1 1    1   33   32 o   51.424   0.6339   26.539   0.6519   26.208   0.9130   26.883   0.9312   51.098   0.8933   51.751   0.8997 -0.6528816 1.267891 
1 1 1    1   33   33 o   20.638   1.0902   4.3054   0.4476   3.7283   0.6194   4.9362   0.6475   19.180   1.6147   22.095   1.4653 -2.915314 2.180456 
1 1 1    1   33   34 o   8.0475   1.9776   0.5589   0.4121   0.1922   0.5746   0.9474   0.5914   6.6416   2.7177   9.4533   2.8738 -2.811700 3.955295 
1 1 1    1   33   35 o   20.716   0.9668   4.2734   0.3964   3.8681   0.5170   4.8517   0.6176   19.553   1.3220   21.880   1.4112 -2.327452 1.933697 
1 1 1    1   33   36 o   40.160   0.5480   16.198   0.4400   15.602   0.6173   16.814   0.6275   39.408   0.7832   40.913   0.7668 -1.505154 1.096077 
1 1 1    1   33   37 o   20.115   0.8056   4.0922   0.3216   4.0804   0.4855   4.1013   0.4293   20.076   1.2092   20.155   1.0649 -0.7916260E-01 1.611262 
1 1 1    1   33   38 o   17.755   0.8079   3.1734   0.2849   3.3410   0.4335   3.0460   0.3779   18.155   1.1938   17.355   1.0889 0.8004227 1.615834 
1 1 1    1   33   39 o   31.601   0.4786   10.007   0.3003   10.284   0.4557   9.7938   0.3992   31.978   0.7125   31.223   0.6393 0.7548637 0.9572316 
1 1 1    1   33   40 o   13.043   1.1003   1.7408   0.2815   1.6826   0.3618   1.8301   0.4482   12.804   1.4128   13.281   1.6873 -0.4772377 2.200695 
1 1 1    1   33   41 o   18.006   0.6759   3.2908   0.2423   3.2272   0.3584   3.3442   0.3287   17.834   1.0050   18.179   0.9040 -0.3454819 1.351723 
1 1 1    1   33   42 o   7.9216   1.4126   0.6920   0.2216   0.7009   0.3449   0.6858   0.2891   7.9343   2.1287   7.9088   1.8574 0.2550888E-01 2.825121 
1 1 1    1   33   43 o   13.040   0.7981   1.7423   0.2066   1.7363   0.3109   1.7471   0.2766   13.000   1.1957   13.079   1.0574 -0.7821941E-01 1.596150 
1 1 1    1   33   44 o   14.330   0.7693   2.1087   0.2201   1.9771   0.3113   2.2404   0.3114   13.870   1.1222   14.789   1.0527 -0.9188719 1.538678 
1 1 1    1   33   45 o   17.966   0.6623   3.3003   0.2314   3.2845   0.2945   3.3258   0.3740   17.959   0.8199   17.973   1.0404 -0.1406670E-01 1.324605 
1 1 1    1   33   46 o   4.6842   1.2669   0.1728   0.1694   0.0747   0.2306   0.2880   0.2498   4.0880   1.7023   5.2803   1.8769 -1.192298 2.533853 
1 1 1    1   33   47 o   6.5737   1.2055   0.4981   0.1592   0.5143   0.2101   0.4763   0.2438   6.7418   1.5835   6.4055   1.8181 0.3362389 2.411006 
1 1 1    1   33   48 o   10.029   0.7339   1.0571   0.1460   1.0820   0.1963   1.0263   0.2186   10.193   0.9629   9.8646   1.1079 0.3288670 1.467851 
1 1 1    1   33   49 o   11.600   0.5782   1.3883   0.1332   1.3599   0.1775   1.4248   0.2015   11.485   0.7728   11.715   0.8602 -0.2291689 1.156346 
1 1 1    1   33   50 o   11.504   0.5138   1.3707   0.1169   1.4075   0.1554   1.3227   0.1773   11.712   0.6634   11.297   0.7848 0.4151812 1.027608 
1 1 1    1   33   51 o   3.9647   1.0207   0.1513   0.1064   0.0885   0.1411   0.2340   0.1619   3.4140   1.3660   4.5155   1.5171 -1.101515 2.041477 
1 1 1    1   33   52 o   3.4509   0.9589   0.0985   0.0995   0.1522   0.1379   0.0403   0.1436   3.7933   1.3900   3.1084   1.3212 0.6848545 1.917720 
1 1 1    1   33   53 o   4.6928   0.8810   0.2617   0.0836   0.2480   0.1118   0.2792   0.1261   4.5740   1.2051   4.8116   1.2854 -0.2376499 1.761954 
1 1 1    1   33   54 o   4.0426   0.8930   0.2012   0.0800   0.2034   0.1099   0.1988   0.1166   4.0718   1.2393   4.0134   1.2860 0.5841494E-01 1.785960 
1 1 1    1   33   55 o   4.0565   0.8839   0.2021   0.0807   0.2506   0.1137   0.1529   0.1145   4.5128   1.2278   3.6002   1.2718 0.9126573 1.767748 
1 1 1    1   33   56 o   4.7979   0.7785   0.2730   0.0730   0.2738   0.0997   0.2721   0.1073   4.8318   1.0606   4.7640   1.1398 0.6776762E-01 1.556952 
1 1 1    1   33   57 o   3.9585   0.8787   0.1897   0.0765   0.2094   0.1192   0.1759   0.0997   4.0990   1.2986   3.8180   1.1841 0.2810657 1.757348 
1 1 1    1   33   58 o   2.4477   0.7003   0.0228   0.0572  -0.0373   0.0787   0.0900   0.0832   1.9527   0.8927   2.9428   1.0794 -0.9900802 1.400676 
1 1 1    1   33   59 o   3.0486   0.7943   0.0950   0.0648   0.0642   0.0906   0.1275   0.0929   2.7604   1.0977   3.3368   1.1484 -0.5764456 1.588662 
1 1 1    1   33   60 o   3.0769   0.7613   0.1020   0.0581   0.0801   0.0792   0.1276   0.0854   2.8265   1.0508   3.3273   1.1019 -0.5007989 1.522582 
1 1 1    1   33   61 f   2.9834   0.7259   0.0979   0.0570   0.0203   0.0971   0.1387   0.0704   2.5025   1.0756   3.4643   0.9751 -0.9618750 1.451811 
1 1 1    1   33   62 o   2.2729   0.6736   0.0218   0.0523  -0.0089   0.0811   0.0437   0.0685   2.1463   0.9507   2.3995   0.9545 -0.2531340 1.347204 
1 1 1    1   33   63 o   3.1008   0.6748   0.1030   0.0472   0.1520   0.0719   0.0659   0.0625   3.6246   0.9715   2.5770   0.9368 1.047575 1.349570 
1 1 1    1   34    0 o   8.0861   3.5298   0.5725   1.5463   0.5725   1.5463   0.5725   1.5463   8.0861   4.9918   8.0861   4.9918 0.000000 0.000000 
1 1 1    1   34    1 o   28.452   1.6577   8.1456   0.9429   7.8566   1.3303   8.4372   1.3367   27.943   2.3805   28.962   2.3077 -1.019472 3.315448 
1 1 1    1   34    2 o   49.402   1.0332   24.483   1.0198   23.948   1.4664   24.984   1.4190   48.876   1.5001   49.928   1.4211 -1.051647 2.066385 
1 1 1    1   34    3 o   24.572   1.6841   6.0807   0.8268   6.3788   1.1669   5.7802   1.1716   25.181   2.3170   23.963   2.4446 1.218664 3.368114 
1 1 1    1   34    4 o   35.855   1.2599   12.795   0.8997   11.516   1.2119   14.366   1.3430   33.874   1.7889   37.836   1.7747 -3.962273 2.519852 
1 1 1    1   34    5 o   58.965   0.8781   34.824   1.0354   34.209   1.4539   35.456   1.4749   58.438   1.2440   59.493   1.2396 -1.055595 1.756147 
1 1 1    1   34    6 o   9.8154   2.7053   0.5977   0.7713   0.3740   1.1196   0.7997   1.0641   9.3907   3.8101   10.240   3.8417 -0.8495064 5.410675 
1 1 1    1   34    7 o   56.595   0.8304   32.063   0.9396   31.392   1.3086   32.778   1.3500   55.984   1.1687   57.206   1.1800 -1.221718 1.660790 
1 1 1    1   34    8 o  100.294   0.7872  100.612   1.5720   99.451   2.1203  102.028   2.3426   99.659   1.0638  100.929   1.1605 -1.270111 1.574303 
1 1 1    1   34    9 o  108.864   0.7621  118.675   1.6589  118.866   2.3723  118.494   2.3208  108.948   1.0887  108.780   1.0667 0.1675339 1.524214 
1 1 1    1   34   10 o   87.232   0.7092   76.154   1.2370   78.050   1.7719   74.351   1.7278   88.291   1.0034   86.174   1.0025 2.117210 1.418409 
1 1 1    1   34   11 o   41.679   0.9107   17.406   0.7589   18.052   1.0804   16.776   1.0661   42.444   1.2727   40.914   1.3029 1.530167 1.821344 
1 1 1    1   34   12 o  111.540   0.7411  124.575   1.6531  125.913   2.3576  123.281   2.3185  112.129   1.0513  110.952   1.0448 1.177147 1.482186 
1 1 1    1   34   13 o   8.5199   2.4346   0.3263   0.6429   0.3511   0.9082   0.3014   0.9103   8.5785   3.4516   8.4613   3.4345 0.1171989 4.869260 
1 1 1    1   34   14 o   58.013   0.7725   33.774   0.8924   33.031   1.3177   34.403   1.2128   57.417   1.1475   58.608   1.0347 -1.191177 1.545054 
1 1 1    1   34   15 o   75.083   0.7401   56.623   1.1045   54.991   1.6426   57.969   1.4923   74.085   1.1086   76.081   0.9807 -1.995239 1.480153 
1 1 1    1   34   16 o   43.086   0.8333   18.604   0.7180   18.221   1.0101   18.995   1.0207   42.637   1.1845   43.534   1.1723 -0.8967628 1.666545 
1 1 1    1   34   17 o   46.154   0.7784   21.344   0.7185   21.563   1.0193   21.129   1.0129   46.389   1.0987   45.919   1.1029 0.4697342 1.556741 
1 1 1    1   34   18 o   19.303   1.5360   3.7680   0.5905   3.3791   0.8365   4.1543   0.8337   18.299   2.2857   20.307   2.0526 -2.008471 3.072092 
1 1 1    1   34   19 o   42.908   0.7885   18.435   0.6762   18.943   0.9789   17.970   0.9352   43.473   1.1259   42.344   1.1043 1.129135 1.577018 
1 1 1    1   34   20 o   31.673   0.9593   10.077   0.6060   9.1384   0.8511   11.043   0.8630   30.170   1.4105   33.175   1.3007 -3.005329 1.918641 
1 1 1    1   34   21 o   39.806   0.7710   15.885   0.6138   15.939   0.8731   15.833   0.8631   39.871   1.0948   39.740   1.0859 0.1314583 1.542054 
1 1 1    1   34   22 o   31.195   0.8969   9.7449   0.5589   10.269   0.8156   9.2805   0.7674   31.983   1.2750   30.406   1.2620 1.577692 1.793897 
1 1 1    1   34   23 o   42.659   0.7194   18.243   0.6137   18.711   0.8747   17.790   0.8612   43.198   1.0124   42.120   1.0224 1.078110 1.438823 
1 1 1    1   34   24 o   17.783   1.3912   3.2044   0.4914   3.6818   0.7021   2.7461   0.6880   19.097   1.8383   16.470   2.0885 2.626993 2.782329 
1 1 1    1   34   25 o   26.043   0.9725   6.8310   0.5056   6.6295   0.7318   7.0149   0.6992   25.670   1.4254   26.416   1.3235 -0.7467194 1.945089 
1 1 1    1   34   26 o   13.993   1.6847   2.0525   0.4539   1.6681   0.6506   2.4170   0.6336   12.542   2.6729   15.444   2.0513 -2.901699 3.369344 
1 1 1    1   34   27 o   34.279   0.7215   11.825   0.4932   10.988   0.7052   12.627   0.6901   33.083   1.0659   35.475   0.9726 -2.392841 1.442932 
1 1 1    1   34   28 o   14.894   1.4049   2.2611   0.4162   1.9846   0.5873   2.5400   0.5898   13.962   2.1031   15.825   1.8635 -1.863325 2.809887 
1 1 1    1   34   29 o   11.430   1.7833   1.3961   0.3969   1.3553   0.5682   1.4349   0.5546   11.255   2.5785   11.605   2.4641 -0.3496914 3.566555 
1 1 1    1   34   30 o   19.456   1.0007   3.8223   0.3893   3.9668   0.5559   3.6833   0.5453   19.818   1.4024   19.093   1.4280 0.7247028 2.001478 
1 1 1    1   34   31 o   22.445   0.8314   5.0752   0.3729   5.1152   0.5390   5.0385   0.5165   22.526   1.1963   22.363   1.1549 0.1633835 1.662815 
1 1 1    1   34   32 o   30.881   0.6181   9.5673   0.3811   9.8470   0.5583   9.3231   0.5216   31.300   0.8918   30.462   0.8562 0.8380013 1.236267 
1 1 1    1   34   33 o   7.6690   1.7324   0.5450   0.3223   0.9407   0.4732   0.2029   0.4401   9.3250   2.4898   6.0130   2.4096 3.312076 3.464843 
1 1 1    1   34   34 o   16.991   0.9210   2.9353   0.3120   2.7519   0.4493   3.1058   0.4335   16.466   1.3644   17.516   1.2374 -1.049791 1.841946 
1 1 1    1   34   35 o   30.101   0.5587   9.1130   0.3362   9.0201   0.4798   9.2027   0.4714   29.948   0.8010   30.254   0.7790 -0.3061848 1.117331 
1 1 1    1   34   36 o   8.9503   1.7062   0.8710   0.3150   0.7151   0.4348   1.0430   0.4568   8.1461   2.4617   9.7546   2.3630 -1.608476 3.412318 
1 1 1    1   34   37 o   22.657   0.7723   5.2394   0.3474   4.5801   0.4965   5.8717   0.4862   21.229   1.1693   24.086   1.0093 -2.857044 1.544670 
1 1 1    1   34   38 o   13.041   1.1664   1.7573   0.3036   1.6729   0.4134   1.8560   0.4473   12.708   1.6264   13.373   1.6723 -0.6641808 2.332767 
1 1 1    1   34   39 o   26.852   0.5156   7.2656   0.2764   7.2961   0.4040   7.2388   0.3789   26.898   0.7510   26.805   0.7068 0.9308243E-01 1.031276 
1 1 1    1   34   40 o   14.648   0.8232   2.2041   0.2401   2.0658   0.3489   2.3285   0.3309   14.190   1.2293   15.105   1.0952 -0.9146109 1.646383 
1 1 1    1   34   41 o   9.1877   1.2560   0.9192   0.2184   0.8741   0.3559   0.9464   0.2766   8.8390   2.0512   9.5363   1.4502 -0.6973066 2.512020 
1 1 1    1   34   42 f   8.1186   1.2538   0.7447   0.1988   0.5837   0.3123   0.8545   0.2578   7.1954   2.0628   9.0417   1.4257 -1.846329 2.507503 
1 1 1    1   34   43 o   11.997   0.8428   1.5140   0.1963   1.5843   0.2531   1.4078   0.3110   12.412   1.0194   11.583   1.3423 0.8289690 1.685564 
1 1 1    1   34   44 o   9.8641   1.0398   1.0848   0.1844   1.1556   0.2276   0.9497   0.3146   10.555   1.0780   9.1735   1.7783 1.381210 2.079575 
1 1 1    1   34   45 o   11.909   0.7093   1.4667   0.1668   1.4441   0.2186   1.4981   0.2581   11.832   0.9236   11.985   1.0767 -0.1534872 1.418552 
1 1 1    1   34   46 o   5.2145   1.1122   0.2633   0.1438   0.0464   0.1937   0.5295   0.2145   3.6435   1.5409   6.7856   1.6042 -3.142103 2.224332 
1 1 1    1   34   47 o   5.9049   1.1034   0.4004   0.1331   0.3264   0.1807   0.4883   0.1970   5.3125   1.5830   6.4973   1.5377 -1.184855 2.206892 
1 1 1    1   34   48 o   3.2756   1.0084   0.0099   0.1233   0.0098   0.1677   0.0100   0.1818   3.2186   1.3989   3.3326   1.4527 -0.1139872 2.016744 
1 1 1    1   34   49 o   3.1685   0.9712   0.0081   0.1138  -0.0333   0.1526   0.0601   0.1709   2.8744   1.2867   3.4625   1.4551 -0.5881581 1.942404 
1 1 1    1   34   50 o   6.0303   0.8593   0.4195   0.1006   0.4792   0.1351   0.3453   0.1506   6.6669   1.0129   5.3938   1.3883 1.273045 1.718532 
1 1 1    1   34   51 o   6.8763   0.7190   0.5191   0.0924   0.3468   0.1244   0.7313   0.1381   5.4661   1.1721   8.2865   0.8332 -2.820368 1.438048 
1 1 1    1   34   52 o   7.9934   0.5021   0.6614   0.0794   0.5651   0.1038   0.7968   0.1232   7.3080   0.7104   8.6788   0.7096 -1.370800 1.004102 
1 1 1    1   34   53 o   4.1466   0.8647   0.2113   0.0776   0.2473   0.1088   0.1741   0.1108   4.5055   1.1899   3.7877   1.2551 0.7177861 1.729435 
1 1 1    1   34   54 o   4.3851   0.8095   0.2290   0.0714   0.2066   0.0951   0.2580   0.1082   4.1539   1.1192   4.6164   1.1698 -0.4624949 1.618984 
1 1 1    1   34   55 o   3.4463   0.7961   0.1387   0.0630   0.1373   0.0872   0.1402   0.0912   3.4306   1.1132   3.4619   1.1384 -0.3124738E-01 1.592222 
1 1 1    1   34   56 o   3.4068   0.7590   0.1354   0.0592   0.1659   0.0808   0.0999   0.0871   3.7591   1.0400   3.0544   1.1058 0.7047219 1.518034 
1 1 1    1   34   57 o   2.9448   0.7456   0.0910   0.0565   0.1144   0.0796   0.0672   0.0803   3.1787   1.0639   2.7109   1.0449 0.4677355 1.491209 
1 1 1    1   34   58 o   2.8904   0.7035   0.0664   0.0625   0.1675   0.0815  -0.0780   0.0974   3.7753   1.0450   2.0055   0.9422 1.769839 1.407020 
1 1 1    1   34   59 o   3.1654   0.8005   0.1094   0.0643   0.1247   0.0934   0.0956   0.0886   3.3103   1.1507   3.0205   1.1131 0.2897842 1.600940 
1 1 1    1   34   60 o   2.3357   0.6797   0.0132   0.0572  -0.0769   0.0890   0.0768   0.0747   1.9037   0.8961   2.7677   1.0222 -0.8639580 1.359379 
1 1 1    1   34   61 o   3.5168   0.7628   0.1454   0.0601   0.1111   0.0872   0.1764   0.0829   3.1617   1.1106   3.8719   1.0458 -0.7101963 1.525524 
1 1 1    1   34   62 o   2.2395   0.6331   0.0122   0.0478  -0.0512   0.0663   0.0811   0.0691   1.6966   0.7926   2.7824   0.9873 -1.085822 1.266129 
1 1 1    1   35    0 o   16.067   2.9247   3.0651   1.1467   3.0651   1.1467   3.0651   1.1467   16.067   4.1362   16.067   4.1362 0.000000 0.000000 
1 1 1    1   35    1 o   18.778   2.5089   3.4348   0.9044   5.4797   1.4598   2.1610   1.1521   23.245   3.1401   14.311   3.9138 8.933092 5.017796 
1 1 1    1   35    2 o   51.580   0.9163   26.671   0.9447   25.542   1.3295   27.822   1.3426   50.475   1.3170   52.685   1.2742 -2.209663 1.832514 
1 1 1    1   35    3 o   10.510   2.6114   0.9932   0.6820   0.8833   0.9517   1.1093   0.9779   10.147   3.6576   10.874   3.7280 -0.7266521 5.222705 
1 1 1    1   35    4 o   71.175   0.7937   50.749   1.1297   50.174   1.5888   51.337   1.6067   70.768   1.1226   71.583   1.1223 -0.8154526 1.587330 
1 1 1    1   35    5 o   36.301   1.1789   13.335   0.8457   14.011   1.1302   12.476   1.2747   37.367   1.5123   35.234   1.8089 2.133221 2.357755 
1 1 1    1   35    6 o   71.939   0.7344   51.839   1.0563   51.805   1.5103   51.871   1.4780   71.915   1.0500   71.963   1.0269 -0.4828644E-01 1.468727 
1 1 1    1   35    7 o   38.439   0.9751   14.808   0.7493   15.210   1.0802   14.435   1.0401   38.941   1.3870   37.938   1.3708 1.003460 1.950103 
1 1 1    1   35    8 o   26.722   1.3016   7.1760   0.6953   7.2913   1.0011   7.0685   0.9664   26.928   1.8589   26.516   1.8224 0.4118462 2.603207 
1 1 1    1   35    9 o   41.557   0.9057   17.322   0.7524   17.106   1.0765   17.528   1.0520   41.302   1.3032   41.813   1.2580 -0.5110359 1.811314 
1 1 1    1   35   10 o   28.700   1.1658   8.2657   0.6684   8.1035   0.9197   8.4472   0.9731   28.404   1.6189   28.996   1.6780 -0.5914173 2.331676 
1 1 1    1   35   11 o   47.235   0.8151   22.365   0.7698   22.474   1.0771   22.252   1.1005   47.354   1.1373   47.117   1.1678 0.2366676 1.630114 
1 1 1    1   35   12 o   82.570   0.6918   68.209   1.1413   66.472   1.5735   70.138   1.6579   81.464   0.9658   83.676   0.9907 -2.212868 1.383516 
1 1 1    1   35   13 o   37.511   0.9095   14.115   0.6821   14.237   0.9561   13.990   0.9735   37.676   1.2688   37.345   1.3034 0.3311806 1.819002 
1 1 1    1   35   14 o   30.589   1.0787   9.3889   0.6583   9.5259   0.9684   9.2711   0.8976   30.792   1.5725   30.385   1.4770 0.4061642 2.157397 
1 1 1    1   35   15 o   42.177   0.8167   17.838   0.6889   17.956   0.9708   17.719   0.9776   42.318   1.1470   42.036   1.1629 0.2823410 1.633339 
1 1 1    1   35   16 o   19.107   1.4814   3.6925   0.5600   4.4151   0.8069   3.0209   0.7779   20.928   1.9277   17.286   2.2500 3.641975 2.962830 
1 1 1    1   35   17 o   41.680   0.7745   17.360   0.6444   16.371   0.8799   18.504   0.9465   40.405   1.0889   42.955   1.1017 -2.550194 1.549001 
1 1 1    1   35   18 o   24.737   1.1069   6.1534   0.5465   6.6991   0.7841   5.6379   0.7622   25.808   1.5192   23.667   1.6102 2.140522 2.213735 
1 1 1    1   35   19 o   58.158   0.6266   33.897   0.7288   33.627   1.0340   34.164   1.0274   57.926   0.8925   58.389   0.8798 -0.4629211 1.253184 
1 1 1    1   35   20 o   24.248   1.0584   5.9276   0.5106   6.7072   0.7288   5.1761   0.7155   25.825   1.4110   22.670   1.5780 3.154432 2.116829 
1 1 1    1   35   21 o   30.881   0.8441   9.5533   0.5202   10.464   0.7547   8.7284   0.7181   32.283   1.1689   29.479   1.2180 2.804373 1.688189 
1 1 1    1   35   22 o   11.788   2.0025   1.4790   0.4680   1.6809   0.6684   1.2849   0.6555   12.582   2.7327   10.994   2.9279 1.587795 4.005029 
1 1 1    1   35   23 o   27.330   0.8836   7.5084   0.4827   7.5229   0.6955   7.4949   0.6704   27.353   1.2714   27.307   1.2275 0.4603386E-01 1.767276 
1 1 1    1   35   24 o   18.513   1.1812   3.4616   0.4371   3.5186   0.6312   3.4091   0.6059   18.657   1.6916   18.369   1.6492 0.2875881 2.362475 
1 1 1    1   35   25 o   25.322   0.8777   6.4303   0.4435   7.0464   0.6486   5.8892   0.6078   26.459   1.2256   24.185   1.2567 2.274025 1.755386 
1 1 1    1   35   26 o   17.743   1.1528   3.1944   0.4081   2.9504   0.5791   3.4351   0.5751   17.059   1.6973   18.427   1.5605 -1.367363 2.305615 
1 1 1    1   35   27 o   11.800   1.6459   1.4646   0.3791   2.0408   0.5528   0.9532   0.5208   14.147   1.9538   9.4526   2.6493 4.694473 3.291866 
1 1 1    1   35   28 o   18.474   1.0024   3.4478   0.3702   3.5925   0.5337   3.3137   0.5138   18.847   1.4160   18.101   1.4193 0.7466354 2.004833 
1 1 1    1   35   29 o   20.712   0.8755   4.3230   0.3621   4.6744   0.5244   4.0027   0.5006   21.518   1.2186   19.906   1.2575 1.612011 1.751063 
1 1 1    1   35   30 o   34.731   0.5705   12.116   0.3962   12.229   0.5676   12.009   0.5533   34.887   0.8134   34.574   0.8002 0.3132935 1.141062 
1 1 1    1   35   31 o   17.368   0.9315   3.0593   0.3232   3.0298   0.4676   3.0863   0.4472   17.281   1.3529   17.455   1.2809 -0.1733723 1.863063 
1 1 1    1   35   32 o   21.868   0.7114   4.8192   0.3110   5.0236   0.4476   4.6284   0.4324   22.316   1.0029   21.419   1.0093 0.8969707 1.422850 
1 1 1    1   35   33 o   12.551   1.1330   1.6317   0.2809   1.3835   0.4050   1.8619   0.3901   11.593   1.7466   13.510   1.4436 -1.917080 2.265972 
1 1 1    1   35   34 o   16.858   0.8255   2.8775   0.2777   2.9889   0.4098   2.7830   0.3775   17.153   1.1946   16.563   1.1396 0.5897808 1.651013 
1 1 1    1   35   35 o   14.551   0.9219   2.2113   0.2617   1.7390   0.3815   2.6316   0.3598   13.009   1.4662   16.093   1.1179 -3.084815 1.843752 
1 1 1    1   35   36 o   9.9075   1.3852   1.0501   0.2635   1.2420   0.4002   0.9032   0.3502   10.721   1.9374   9.0944   1.9803 1.626133 2.770392 
1 1 1    1   35   37 o   9.0611   1.4146   0.9030   0.2478   0.8946   0.3776   0.9092   0.3283   8.9774   2.1320   9.1447   1.8598 -0.1673002 2.829233 
1 1 1    1   35   38 o   14.250   0.8280   2.0347   0.2331   2.3918   0.3660   1.7910   0.3024   15.270   1.1985   13.229   1.1428 2.041399 1.655960 
1 1 1    1   35   39 o   12.368   0.9652   1.5841   0.2383   1.5477   0.3262   1.6259   0.3491   12.225   1.3342   12.510   1.3953 -0.2851439 1.930492 
1 1 1    1   35   40 o   5.0910   1.3965   0.1568   0.2142  -0.0297   0.2917   0.3753   0.3157   4.1602   1.8264   6.0219   2.1129 -1.861703 2.792900 
1 1 1    1   35   41 o   14.214   0.7365   2.1251   0.2022   2.2801   0.2610   1.8919   0.3200   14.940   0.8734   13.489   1.1861 1.450794 1.472940 
1 1 1    1   35   42 o   15.802   0.5209   2.5268   0.1637   2.6724   0.2473   2.4131   0.2185   16.195   0.7634   15.409   0.7090 0.7860479 1.041881 
1 1 1    1   35   43 o   10.787   0.8083   1.2073   0.1734   1.0733   0.2320   1.3769   0.2610   10.114   1.1472   11.459   1.1390 -1.345030 1.616559 
1 1 1    1   35   44 o   10.124   0.7220   1.0835   0.1440   1.1596   0.1925   0.9868   0.2169   10.578   0.9099   9.6705   1.1214 0.9073296 1.444059 
1 1 1    1   35   45 o   5.8021   1.1176   0.3933   0.1330   0.4068   0.1780   0.3763   0.1999   5.9406   1.4979   5.6636   1.6591 0.2769842 2.235258 
1 1 1    1   35   46 o   4.5058   1.1363   0.2204   0.1290   0.2317   0.1720   0.2060   0.1949   4.5621   1.5636   4.4495   1.6492 0.1125774 2.272582 
1 1 1    1   35   47 o   3.1042   0.9601  -0.0106   0.1167   0.0628   0.1584  -0.0977   0.1726   3.3918   1.4116   2.8167   1.3016 0.5751009 1.920103 
1 1 1    1   35   48 o   4.0494   1.0118   0.1624   0.1064   0.0744   0.1424   0.2737   0.1602   3.3127   1.3538   4.7861   1.5039 -1.473376 2.023516 
1 1 1    1   35   49 o   9.3445   0.4938   0.8923   0.0913   0.7624   0.1195   1.0743   0.1415   8.5447   0.6994   10.144   0.6973 -1.599514 0.9876548 
1 1 1    1   35   50 o   2.9514   0.8783   0.0476   0.0897   0.0844   0.1203   0.0015   0.1346   3.1353   1.2585   2.7674   1.2255 0.3678589 1.756619 
1 1 1    1   35   51 o   2.7734   0.8395   0.0230   0.0863   0.0860   0.1199  -0.0445   0.1242   3.1073   1.2527   2.4395   1.1179 0.6677594 1.678952 
1 1 1    1   35   52 f   2.6945   0.7948   0.0140   0.0756  -0.0648   0.1010   0.1144   0.1140   2.1043   0.9812   3.2848   1.2506 -1.180523 1.589586 
1 1 1    1   35   53 o   4.1041   0.8163   0.2033   0.0697   0.2036   0.0958   0.2030   0.1017   4.1195   1.1292   4.0886   1.1790 0.3087473E-01 1.632517 
1 1 1    1   35   54 o   4.4767   0.7377   0.2321   0.0635   0.2231   0.0805   0.2469   0.1031   4.4195   0.9390   4.5340   1.1379 -0.1145802 1.475305 
1 1 1    1   35   55 o   2.3977   0.7202   0.0221   0.0603   0.0159   0.0846   0.0285   0.0859   2.3469   1.0065   2.4485   1.0303 -0.1015782 1.440334 
1 1 1    1   35   56 o   6.1380   0.3854   0.3927   0.0465   0.4029   0.0611   0.3786   0.0718   6.2547   0.4888   6.0214   0.5960 0.2332335 0.7708103 
1 1 1    1   35   57 o   1.9732   0.6260  -0.0279   0.0527   0.0109   0.0750  -0.0656   0.0740   2.2026   0.9461   1.7439   0.8198 0.4587436 1.251904 
1 1 1    1   35   58 f   2.6701   0.6776   0.0577   0.0483   0.0126   0.0626   0.1239   0.0759   2.0602   0.8740   3.2800   1.0357 -1.219779 1.355219 
1 1 1    1   35   59 o   2.1121   0.6331   0.0127   0.0467   0.0286   0.0657  -0.0036   0.0664   2.2344   0.9173   1.9898   0.8726 0.2446169 1.266104 
1 1 1    1   35   60 o   2.6671   0.6548   0.0748   0.0432   0.0572   0.0644   0.0891   0.0582   2.4965   0.9434   2.8377   0.9082 -0.3411810 1.309511 
1 1 1    1   36    0 o   68.552   0.6781   47.061   1.3142   47.061   1.3142   47.061   1.3142   68.552   0.9590   68.552   0.9590 0.000000 0.000000 
1 1 1    1   36    1 o   45.875   0.7978   21.056   0.7312   22.021   1.0631   20.190   1.0074   46.870   1.1341   44.880   1.1223 1.989788 1.595526 
1 1 1    1   36    2 o   22.463   1.5313   5.0753   0.6754   5.1690   1.0654   5.0123   0.8733   22.617   2.3553   22.308   1.9575 0.3096218 3.062585 
1 1 1    1   36    3 o   48.846   0.8209   23.907   0.8013   23.604   1.1079   24.239   1.1602   48.524   1.1416   49.168   1.1798 -0.6435013 1.641718 
1 1 1    1   36    4 o   47.756   0.8631   22.784   0.8156   22.294   1.0725   23.457   1.2559   47.157   1.1372   48.354   1.2986 -1.196384 1.726153 
1 1 1    1   36    5 o   85.281   0.7304   72.949   1.2421   73.804   1.6979   71.965   1.8219   85.827   0.9891   84.736   1.0750 1.091026 1.460846 
1 1 1    1   36    6 f   68.471   0.7294   46.996   0.9976   46.707   1.4447   47.260   1.3792   68.265   1.0581   68.676   1.0042 -0.4109955 1.458765 
1 1 1    1   36    7 o   8.2144   2.2627   0.1861   0.5958   0.9497   0.8429  -0.5760   0.8421   10.052   3.4597   6.3765   2.9172 3.675959 4.525471 
1 1 1    1   36    8 o   23.044   1.3172   5.3491   0.6070   5.4925   0.8639   5.2094   0.8530   23.350   1.8499   22.738   1.8757 0.6120663 2.634473 
1 1 1    1   36    9 o   27.250   1.1413   7.4656   0.6219   7.2593   0.8701   7.6810   0.8892   26.865   1.6194   27.635   1.6088 -0.7702980 2.282639 
1 1 1    1   36   10 o   7.2268   2.1735   0.0205   0.5503   0.0977   0.7904  -0.0522   0.7666   7.4528   3.1303   7.0008   3.0162 0.4520164 4.347014 
1 1 1    1   36   11 o   46.146   0.7485   21.352   0.6907   21.442   0.9855   21.264   0.9683   46.242   1.0656   46.051   1.0513 0.1911888 1.496971 
1 1 1    1   36   12 o   23.535   1.2269   5.6091   0.5742   5.0008   0.8203   6.1939   0.8042   22.266   1.8420   24.804   1.6211 -2.538332 2.453704 
1 1 1    1   36   13 o   55.759   0.6753   31.132   0.7523   31.867   1.0948   30.474   1.0354   56.380   0.9709   55.138   0.9389 1.241653 1.350632 
1 1 1    1   36   14 o   51.967   0.6897   27.087   0.7164   26.774   1.0282   27.383   0.9986   51.672   0.9949   52.262   0.9554 -0.5903244 1.379364 
1 1 1    1   36   15 o   26.302   1.0437   6.9482   0.5484   7.2230   0.8001   6.7049   0.7530   26.789   1.4934   25.814   1.4585 0.9747601 2.087421 
1 1 1    1   36   16 o   20.710   1.2397   4.3284   0.5135   4.2790   0.7240   4.3783   0.7283   20.591   1.7581   20.829   1.7482 -0.2386608 2.479335 
1 1 1    1   36   17 o   34.527   0.8161   11.977   0.5630   12.145   0.7829   11.797   0.8102   34.782   1.1255   34.272   1.1820 0.5093880 1.632130 
1 1 1    1   36   18 o   11.296   2.0569   1.3502   0.4783   0.9425   0.6662   1.7842   0.6873   9.6288   3.0721   12.964   2.7358 -3.335185 4.113710 
1 1 1    1   36   19 o   48.084   0.6416   23.179   0.6168   23.909   0.8809   22.478   0.8641   48.826   0.9021   47.341   0.9126 1.485172 1.283172 
1 1 1    1   36   20 o   11.523   1.9640   1.4207   0.4479   1.3450   0.6310   1.4976   0.6360   11.208   2.8160   11.838   2.7384 -0.6302938 3.927937 
1 1 1    1   36   21 o   37.149   0.7055   13.864   0.5241   14.201   0.7404   13.525   0.7419   37.604   0.9844   36.694   1.0109 0.9101410 1.411050 
1 1 1    1   36   22 o   16.082   1.3587   2.6596   0.4317   3.0443   0.6005   2.2480   0.6212   17.325   1.7331   14.839   2.0929 2.485364 2.717342 
1 1 1    1   36   23 o   37.612   0.6219   14.220   0.4672   13.742   0.6708   14.670   0.6510   36.993   0.9067   38.231   0.8514 -1.237373 1.243778 
1 1 1    1   36   24 o   23.007   0.8558   5.3332   0.3917   6.0950   0.5646   4.6260   0.5440   24.600   1.1475   21.414   1.2701 3.185808 1.711696 
1 1 1    1   36   25 o   7.0352   1.8621   0.3941   0.3549   0.4967   0.5167   0.3024   0.4883   7.4572   2.6945   6.6133   2.5708 0.8438449 3.724144 
1 1 1    1   36   26 o   5.4652   1.6680  -0.0547   0.3393  -0.2591   0.4889   0.1353   0.4714   4.9798   2.2612   5.9507   2.4527 -0.9709301 3.335997 
1 1 1    1   36   27 o   18.503   0.9042   3.4541   0.3339   3.6224   0.4924   3.3109   0.4542   18.915   1.3017   18.091   1.2553 0.8237820 1.808399 
1 1 1    1   36   28 o   16.247   0.9784   2.6836   0.3174   2.6094   0.4579   2.7523   0.4404   16.023   1.4291   16.472   1.3368 -0.4496098 1.956869 
1 1 1    1   36   29 o   15.448   0.9977   2.4601   0.3032   1.9969   0.4348   2.8988   0.4231   13.984   1.5546   16.911   1.2511 -2.926357 1.995460 
1 1 1    1   36   30 o   17.615   0.8713   3.1545   0.3062   2.9109   0.4345   3.3947   0.4315   16.928   1.2834   18.303   1.1787 -1.375250 1.742550 
1 1 1    1   36   31 f   5.6928   1.6227   0.1839   0.2838   0.1371   0.4234   0.2220   0.3824   5.6397   2.3245   5.7460   2.2649 -0.1062436 3.245485 
1 1 1    1   36   32 o   4.5182   1.4371  -0.1577   0.2739  -0.2583   0.4061  -0.0738   0.3710   4.3936   2.0166   4.6428   2.0480 -0.2491622 2.874163 
1 1 1    1   36   33 f   7.0073   1.6328   0.5179   0.2661   0.4498   0.4066   0.5690   0.3520   6.7621   2.3954   7.2524   2.2195 -0.4902539 3.265642 
1 1 1    1   36   34 o   8.3767   1.5143   0.7818   0.2528   0.7372   0.3937   0.8130   0.3298   8.1384   2.3107   8.6150   1.9578 -0.4766378 3.028590 
1 1 1    1   36   35 o   7.1469   1.4814   0.5656   0.2364   0.3418   0.3517   0.7503   0.3194   6.0509   2.2192   8.2429   1.9630 -2.192023 2.962823 
1 1 1    1   36   36 o   4.3328   1.3184   0.0099   0.2068  -0.0094   0.2962   0.0283   0.2888   4.2900   1.8619   4.3756   1.8672 -0.8563185E-01 2.636819 
1 1 1    1   36   37 o   17.465   0.5886   3.0957   0.2053   3.0766   0.2978   3.1130   0.2835   17.406   0.8553   17.523   0.8090 -0.1165333 1.177296 
1 1 1    1   36   38 o   8.9915   1.0305   0.8477   0.1846   0.8936   0.2761   0.8106   0.2482   9.1968   1.5010   8.7863   1.4124 0.4105701 2.060985 
1 1 1    1   36   39 o   21.977   0.4105   4.8710   0.1794   4.9476   0.2694   4.8100   0.2404   22.121   0.6089   21.833   0.5506 0.2878609 0.8209165 
1 1 1    1   36   40 o   4.6021   1.2442   0.1851   0.1600   0.1848   0.2316   0.1854   0.2212   4.6235   1.7762   4.5807   1.7429 0.4279995E-01 2.488494 
1 1 1    1   36   41 o   9.7707   0.7610   0.9979   0.1485   0.9926   0.2160   1.0025   0.2044   9.7333   1.1094   9.8081   1.0420 -0.7477188E-01 1.522044 
1 1 1    1   36   42 o   11.845   0.6919   1.4597   0.1634   1.3103   0.2256   1.6246   0.2371   11.194   1.0075   12.495   0.9487 -1.301396 1.383882 
1 1 1    1   36   43 o   3.4556   1.0866  -0.0611   0.1551   0.0747   0.2279  -0.1784   0.2118   3.9593   1.6727   2.9518   1.3874 1.007529 2.173205 
1 1 1    1   36   44 o   5.6825   1.0947   0.3649   0.1340   0.2166   0.1790   0.5536   0.2020   4.4688   1.5889   6.8961   1.5064 -2.427382 2.189419 
1 1 1    1   36   45 o   4.1476   1.0887   0.1588   0.1237   0.0718   0.1652   0.2695   0.1865   3.4875   1.4459   4.8077   1.6280 -1.320147 2.177343 
1 1 1    1   36   46 o   8.8077   0.6624   0.8375   0.1147   0.9283   0.1553   0.7286   0.1701   9.3998   0.8262   8.2156   1.0355 1.184154 1.324728 
1 1 1    1   36   47 o   6.8173   0.7098   0.5047   0.0962   0.4889   0.1285   0.5249   0.1451   6.7228   0.9557   6.9118   1.0497 -0.1890044 1.419562 
1 1 1    1   36   48 o   3.5581   0.9551   0.1300   0.0926   0.0986   0.1206   0.1752   0.1448   3.2391   1.2734   3.8772   1.4238 -0.6380553 1.910155 
1 1 1    1   36   49 o   4.3645   0.8734   0.2228   0.0844   0.1246   0.1121   0.3510   0.1281   3.3607   1.2497   5.3683   1.2205 -2.007610 1.746766 
1 1 1    1   36   50 o   2.1909   0.7190  -0.0885   0.0796   0.0047   0.1078  -0.1999   0.1179   2.5159   1.1074   1.8659   0.9173 0.6500107 1.438012 
1 1 1    1   36   51 o   2.7436   0.8046   0.0450   0.0728   0.0146   0.0986   0.0811   0.1077   2.4836   1.0761   3.0037   1.1964 -0.5201218 1.609163 
1 1 1    1   36   52 o   6.5794   0.4827   0.4561   0.0633   0.4379   0.0850   0.4787   0.0946   6.4449   0.6598   6.7140   0.7046 -0.2690454 0.9653206 
1 1 1    1   36   53 o   6.2605   0.4529   0.4172   0.0544   0.4326   0.0687   0.3915   0.0888   6.4640   0.5316   6.0570   0.7334 0.4069510 0.9058107 
1 1 1    1   36   54 o   4.3608   0.6138   0.2123   0.0514   0.2021   0.0687   0.2253   0.0774   4.2557   0.8369   4.4658   0.8980 -0.2101026 1.227511 
1 1 1    1   36   55 o   4.5002   0.5438   0.2241   0.0469   0.2616   0.0644   0.1821   0.0683   4.9863   0.6462   4.0142   0.8749 0.9721437 1.087683 
1 1 1    1   36   56 o   3.3002   0.6403   0.1226   0.0458   0.0737   0.0641   0.1738   0.0655   2.6732   0.9507   3.9273   0.8580 -1.254029 1.280630 
1 1 1    1   36   57 o   2.0137   0.6238  -0.0114   0.0494  -0.0479   0.0695   0.0258   0.0703   1.7645   0.8194   2.2628   0.9409 -0.4983156 1.247655 
1 1 1    1   36   58 o   2.6582   0.6566   0.0739   0.0431   0.0726   0.0609   0.0752   0.0610   2.6421   0.9276   2.6743   0.9295 -0.3213525E-01 1.313210 
1 1 1    1   36   59 o   1.8435   0.5824  -0.0156   0.0439  -0.0062   0.0617  -0.0253   0.0624   1.9039   0.8380   1.7831   0.8092 0.1208290 1.164888 
1 1 1    1   37    0 o   69.791   0.6790   48.798   1.3397   48.798   1.3397   48.798   1.3397   69.791   0.9602   69.791   0.9602 0.000000 0.000000 
1 1 1    1   37    1 o   17.658   1.5531   3.1600   0.5485   3.1939   0.7761   3.1262   0.7752   17.754   2.1858   17.562   2.2071 0.1912193 3.106273 
1 1 1    1   37    2 o   29.653   0.9841   8.8440   0.5834   8.6256   0.8292   9.0581   0.8210   29.287   1.4157   30.018   1.3675 -0.7309189 1.968281 
1 1 1    1   37    3 o   50.632   0.7480   25.731   0.7519   25.600   1.1324   25.834   1.0056   50.507   1.1211   50.757   0.9906 -0.2497978 1.496039 
1 1 1    1   37    4 o   32.249   0.8934   10.455   0.5756   10.653   0.7998   10.243   0.8289   32.569   1.2279   31.929   1.2981 0.6403637 1.786791 
1 1 1    1   37    5 o   29.713   0.9603   8.8554   0.5695   8.0966   0.7870   9.6896   0.8252   28.376   1.3867   31.049   1.3288 -2.673132 1.920620 
1 1 1    1   37    6 o   9.6065   2.2835   0.8953   0.5273   1.1136   0.7111   0.6284   0.7861   10.361   3.1513   8.8518   3.3057 1.509428 4.567083 
1 1 1    1   37    7 o   19.510   1.4551   3.8304   0.5602   3.0366   0.7615   4.7666   0.8271   17.303   2.2007   21.717   1.9042 -4.414021 2.910140 
1 1 1    1   37    8 o   35.653   0.8696   12.762   0.6197   12.586   0.8593   12.953   0.8946   35.398   1.2137   35.907   1.2457 -0.5086937 1.739220 
1 1 1    1   37    9 o   8.3442   2.2434   0.4704   0.5306   0.1667   0.7366   0.7979   0.7650   7.3674   3.0537   9.3210   3.2872 -1.953549 4.486753 
1 1 1    1   37   10 o   29.068   1.0091   8.4919   0.5829   8.4056   0.7795   8.6014   0.8778   28.911   1.3481   29.226   1.5018 -0.3150635 2.018116 
1 1 1    1   37   11 o   30.514   0.8768   9.3571   0.5351   9.2918   0.7579   9.4219   0.7556   30.407   1.2462   30.620   1.2338 -0.2136497 1.753613 
1 1 1    1   37   12 o   16.300   1.4889   2.6921   0.4842   2.9626   0.6989   2.4425   0.6715   17.093   2.0445   15.507   2.1649 1.585500 2.977749 
1 1 1    1   37   13 o   37.002   0.7819   13.732   0.5777   14.081   0.8445   13.425   0.7921   37.440   1.1278   36.564   1.0832 0.8755608 1.563739 
1 1 1    1   37   14 o   45.325   0.6522   20.651   0.5890   20.088   0.8646   21.139   0.8045   44.740   0.9663   45.910   0.8761 -1.170395 1.304334 
1 1 1    1   37   15 o   45.577   0.6221   20.828   0.5669   20.058   0.7927   21.634   0.8110   44.713   0.8864   46.440   0.8732 -1.726395 1.244272 
1 1 1    1   37   16 o   33.881   0.7249   11.532   0.4912   11.631   0.6985   11.435   0.6909   34.025   1.0264   33.737   1.0240 0.2881393 1.449871 
1 1 1    1   37   17 o   55.437   0.5702   30.828   0.6322   30.962   0.8904   30.693   0.8978   55.559   0.8013   55.315   0.8115 0.2442856 1.140448 
1 1 1    1   37   18 o   10.752   1.9533   1.2327   0.4245   1.4741   0.6226   1.0229   0.5804   11.707   2.7103   9.7959   2.8135 1.911387 3.906605 
1 1 1    1   37   19 o   30.782   0.7529   9.5017   0.4624   9.9513   0.6831   9.1215   0.6282   31.448   1.0861   30.116   1.0430 1.332481 1.505848 
1 1 1    1   37   20 o   13.296   1.4879   1.8039   0.3948   1.9657   0.5802   1.6643   0.5387   13.851   2.0945   12.742   2.1138 1.108899 2.975745 
1 1 1    1   37   21 o   17.396   1.1174   3.0656   0.3880   3.1757   0.5710   2.9711   0.5287   17.680   1.6149   17.112   1.5450 0.5677586 2.234898 
1 1 1    1   37   22 f   37.229   0.6035   13.914   0.4488   14.200   0.6542   13.659   0.6169   37.587   0.8702   36.872   0.8366 0.7152519 1.207093 
1 1 1    1   37   23 o   8.8594   1.8275   0.8212   0.3573   1.1443   0.5144   0.5201   0.4966   10.264   2.5208   7.4547   2.6466 2.809433 3.654960 
1 1 1    1   37   24 o   8.6687   1.8206   0.8051   0.3388   0.8483   0.4818   0.7629   0.4766   8.8715   2.5685   8.4658   2.5809 0.4056959 3.641199 
1 1 1    1   37   25 o   12.072   1.3739   1.5040   0.3316   1.4680   0.4696   1.5399   0.4684   11.922   1.9694   12.221   1.9162 -0.2988338 2.747841 
1 1 1    1   37   26 o   20.787   0.8449   4.3825   0.3494   3.8318   0.4888   4.9580   0.4997   19.436   1.2576   22.138   1.1287 -2.702833 1.689793 
1 1 1    1   37   27 o   16.450   0.9957   2.7650   0.3262   2.7001   0.4806   2.8203   0.4442   16.255   1.4783   16.646   1.3342 -0.3910065 1.991347 
1 1 1    1   37   28 o   7.1698   1.7084   0.5206   0.2959   0.3658   0.4315   0.6581   0.4067   6.5284   2.4469   7.8112   2.3847 -1.282805 3.416779 
1 1 1    1   37   29 o   25.862   0.6490   6.7910   0.3341   6.2830   0.4836   7.2549   0.4622   24.917   0.9704   26.808   0.8620 -1.891420 1.297964 
1 1 1    1   37   30 f   14.467   0.9801   2.1334   0.2798   2.2410   0.4366   2.0583   0.3646   14.748   1.4801   14.185   1.2850 0.5623589 1.960112 
1 1 1    1   37   31 o   20.405   0.6721   4.2183   0.2732   4.2405   0.4051   4.1998   0.3700   20.443   0.9909   20.368   0.9084 0.7485580E-01 1.344236 
1 1 1    1   37   32 f   13.433   0.8439   1.8511   0.2262   1.7167   0.3214   1.9829   0.3183   12.936   1.2424   13.930   1.1425 -0.9938936 1.687868 
1 1 1    1   37   33 o   7.2995   1.4187   0.5923   0.2138   0.5551   0.3060   0.6278   0.2989   7.0804   2.0461   7.5185   1.9659 -0.4380646 2.837466 
1 1 1    1   37   34 o   4.2051   1.2881  -0.0130   0.2007   0.0536   0.2945  -0.0708   0.2742   4.4969   1.9008   3.9134   1.7390 0.5834401 2.576299 
1 1 1    1   37   35 o   4.4107   1.2884   0.0896   0.1848   0.1038   0.2627   0.0757   0.2601   4.4794   1.8360   4.3420   1.8080 0.1373930 2.576765 
1 1 1    1   37   36 o   6.1774   1.3042   0.4280   0.1739   0.3850   0.2495   0.4686   0.2426   5.9053   1.8798   6.4495   1.8082 -0.5441790 2.608315 
1 1 1    1   37   37 o   4.6434   1.2759   0.1775   0.1700   0.1886   0.2446   0.1671   0.2364   4.7183   1.8226   4.5684   1.7861 0.1499085 2.551886 
1 1 1    1   37   38 o   5.9265   1.2525   0.4081   0.1641   0.2932   0.2563   0.4880   0.2137   5.2956   1.8991   6.5575   1.6334 -1.261880 2.504907 
1 1 1    1   37   39 o   14.114   0.5568   2.0801   0.1540   1.7850   0.2308   2.3166   0.2067   13.153   0.8775   15.075   0.6856 -1.921728 1.113595 
1 1 1    1   37   40 o   18.645   0.3805   3.5125   0.1402   3.5968   0.2165   3.4517   0.1840   18.819   0.5753   18.471   0.4981 0.3478317 0.7609435 
1 1 1    1   37   41 o   4.2740   1.1373   0.1783   0.1320   0.1724   0.1836   0.1846   0.1901   4.2230   1.5932   4.3250   1.6234 -0.1019149 2.274552 
1 1 1    1   37   42 o   3.8245   1.1380   0.0805   0.1411   0.0772   0.1723   0.0873   0.2460   3.5830   1.4805   4.0660   1.7288 -0.4830358 2.276091 
1 1 1    1   37   43 o   3.7196   0.9903   0.0749   0.1202   0.2628   0.1631  -0.1480   0.1777   4.7419   1.5210   2.6972   1.2686 2.044691 1.980624 
1 1 1    1   37   44 o   5.8728   1.0784   0.4208   0.1281   0.3936   0.1845   0.4461   0.1779   5.6547   1.5744   6.0908   1.4742 -0.4361024 2.156855 
1 1 1    1   37   45 o   8.2573   0.6391   0.7202   0.1046   0.6149   0.1384   0.8605   0.1597   7.5576   0.9157   8.9570   0.8917 -1.399354 1.278155 
1 1 1    1   37   46 o   3.3878   0.9599   0.1051   0.1004   0.1407   0.1316   0.0554   0.1553   3.5899   1.3503   3.1858   1.3646 0.4041116 1.919740 
1 1 1    1   37   47 o   3.0997   0.9047   0.0691   0.0913   0.0261   0.1220   0.1239   0.1376   2.7565   1.1955   3.4428   1.3581 -0.6862895 1.809363 
1 1 1    1   37   48 o   3.2189   0.8928   0.1030   0.0838   0.1063   0.1156   0.0994   0.1216   3.2293   1.2518   3.2084   1.2732 0.2088737E-01 1.785542 
1 1 1    1   37   49 o   3.2888   0.8315   0.1174   0.0698   0.0868   0.0942   0.1547   0.1040   2.9692   1.1349   3.6084   1.2156 -0.6391923 1.663021 
1 1 1    1   37   50 o   4.6381   0.7144   0.2462   0.0663   0.1765   0.0913   0.3239   0.0964   3.8455   1.1197   5.4307   0.8875 -1.585179 1.428735 
1 1 1    1   37   51 o   3.2579   0.7607   0.1212   0.0597   0.1556   0.0806   0.0794   0.0889   3.6404   1.0494   2.8754   1.1016 0.7650681 1.521398 
1 1 1    1   37   52 o   4.1962   0.6597   0.1996   0.0538   0.1778   0.0726   0.2261   0.0802   3.9381   0.9349   4.4544   0.9309 -0.5162752 1.319328 
1 1 1    1   37   53 o   2.3171   0.6786   0.0293   0.0513   0.0314   0.0698   0.0268   0.0757   2.3039   0.9457   2.3304   0.9733 -0.2648687E-01 1.357120 
1 1 1    1   37   54 f   2.4643   0.6744   0.0496   0.0480   0.0281   0.0672   0.0719   0.0686   2.2477   0.9262   2.6809   0.9806 -0.4331467 1.348870 
1 1 1    1   37   55 o   2.4012   0.6523   0.0492   0.0443   0.0615   0.0618   0.0362   0.0635   2.5232   0.9301   2.2791   0.9147 0.2440171 1.304544 
1 1 1    1   37   56 o   5.2338   0.3290   0.2781   0.0340   0.2624   0.0442   0.3010   0.0532   5.0625   0.4366   5.4051   0.4924 -0.3426051 0.6580684 
1 1 1    1   37   57 o   2.0360   0.5997   0.0167   0.0405   0.0071   0.0547   0.0284   0.0603   1.9032   0.8123   2.1687   0.8825 -0.2654668 1.199444 
1 1 1    1   38    0 o   7.4758   2.5753   0.8451   0.6351   0.8451   0.6351   0.8451   0.6351   7.4758   3.6421   7.4758   3.6421 0.000000 0.000000 
1 1 1    1   38    1 o   29.992   0.8560   9.0474   0.5128   9.0759   0.7077   9.0159   0.7440   30.046   1.1777   29.938   1.2425 0.1085300 1.711984 
1 1 1    1   38    2 o   45.294   0.6495   20.573   0.5882   21.025   0.8435   20.145   0.8206   45.778   0.9213   44.811   0.9156 0.9670868 1.298937 
1 1 1    1   38    3 o   31.591   0.8362   10.040   0.5270   10.111   0.7217   9.9588   0.7713   31.717   1.1377   31.465   1.2257 0.2523556 1.672329 
1 1 1    1   38    4 o   44.186   0.6654   19.535   0.5870   20.605   0.8615   18.607   0.8021   45.310   0.9506   43.062   0.9314 2.248798 1.330842 
1 1 1    1   38    5 o   26.089   0.9267   6.8471   0.4832   6.4800   0.6724   7.2390   0.6948   25.365   1.3255   26.813   1.2956 -1.448608 1.853500 
1 1 1    1   38    6 o   30.580   0.7974   9.3987   0.4876   9.2545   0.6821   9.5493   0.6973   30.340   1.1241   30.819   1.1312 -0.4782619 1.594784 
1 1 1    1   38    7 o   45.963   0.7030   21.235   0.6262   21.291   0.7938   21.142   1.0189   46.068   0.8616   45.857   1.1110 0.2106781 1.405925 
1 1 1    1   38    8 f   44.993   0.6116   20.262   0.5497   19.206   0.7558   21.448   0.8008   43.751   0.8638   46.234   0.8660 -2.483376 1.223162 
1 1 1    1   38    9 o   29.492   0.7941   8.7483   0.4684   8.5624   0.6597   8.9372   0.6651   29.175   1.1305   29.809   1.1156 -0.6339912 1.588274 
1 1 1    1   38   10 o   25.539   0.8690   6.5679   0.4438   6.4888   0.6189   6.6516   0.6366   25.383   1.2192   25.696   1.2387 -0.3134956 1.738064 
1 1 1    1   38   11 o   17.196   1.3299   2.9967   0.4561   2.8547   0.6173   3.1673   0.6768   16.756   1.8420   17.637   1.9188 -0.8811817 2.659853 
1 1 1    1   38   12 f   12.464   1.8353   1.6651   0.4424   1.7371   0.6145   1.5876   0.6373   12.778   2.4936   12.151   2.6935 0.6261425 3.670547 
1 1 1    1   38   13 o   43.111   0.6689   18.669   0.5764   18.803   0.8293   18.545   0.8018   43.257   0.9586   42.964   0.9331 0.2929039 1.337756 
1 1 1    1   38   14 o   21.529   1.0448   4.7301   0.4459   5.2772   0.6186   4.1387   0.6433   22.856   1.3534   20.202   1.5921 2.654238 2.089559 
1 1 1    1   38   15 o   17.578   1.1498   3.1373   0.4012   2.6494   0.5560   3.6671   0.5795   16.136   1.7228   19.020   1.5233 -2.883572 2.299655 
1 1 1    1   38   16 o   20.304   0.9895   4.1576   0.4010   3.8565   0.5486   4.5031   0.5876   19.517   1.4056   21.092   1.3930 -1.574951 1.978928 
1 1 1    1   38   17 o   26.554   0.7558   7.1087   0.4012   6.9548   0.5720   7.2576   0.5627   26.267   1.0889   26.840   1.0483 -0.5734577 1.511518 
1 1 1    1   38   18 o   23.184   0.8069   5.4181   0.3735   5.5438   0.5469   5.3083   0.5113   23.430   1.1670   22.937   1.1146 0.4931850 1.613764 
1 1 1    1   38   19 o   23.913   0.7420   5.7695   0.3546   5.4842   0.5010   6.0557   0.5018   23.316   1.0744   24.510   1.0238 -1.194559 1.484038 
1 1 1    1   38   20 o   6.5203   1.7597   0.3287   0.3195   0.2877   0.4556   0.3683   0.4483   6.3769   2.4824   6.6636   2.4947 -0.2866263 3.519382 
1 1 1    1   38   21 o   12.988   1.2082   1.7327   0.3131   1.6140   0.4458   1.8481   0.4397   12.535   1.7784   13.440   1.6358 -0.9055014 2.416346 
1 1 1    1   38   22 o   22.188   0.7739   4.9936   0.3423   4.6577   0.4926   5.3071   0.4759   21.452   1.1482   22.924   1.0380 -1.471886 1.547854 
1 1 1    1   38   23 o   20.556   0.8008   4.2778   0.3290   4.3257   0.4754   4.2338   0.4557   20.662   1.1505   20.450   1.1142 0.2123108 1.601582 
1 1 1    1   38   24 o   28.263   0.6111   8.0244   0.3444   8.4342   0.5109   7.6829   0.4664   28.917   0.8833   27.609   0.8447 1.307814 1.222197 
1 1 1    1   38   25 o   4.7311   1.5347  -0.3334   0.3247  -0.0613   0.5096  -0.5193   0.4212   5.4899   2.4121   3.9723   1.8982 1.517568 3.069453 
1 1 1    1   38   26 o   15.790   1.0055   2.5945   0.3115   2.3511   0.4752   2.7778   0.4123   15.084   1.5753   16.495   1.2499 -1.410353 2.010919 
1 1 1    1   38   27 o   32.971   0.5543   10.983   0.3638   10.782   0.5384   11.152   0.4935   32.677   0.8238   33.264   0.7418 -0.5865211 1.108571 
1 1 1    1   38   28 o   15.243   0.8603   2.3698   0.2618   2.5779   0.3812   2.1840   0.3602   15.879   1.2002   14.607   1.2329 1.272192 1.720663 
1 1 1    1   38   29 o   18.576   0.7002   3.5122   0.2598   3.4257   0.3739   3.5929   0.3613   18.346   1.0190   18.806   0.9605 -0.4605770 1.400326 
1 1 1    1   38   30 o   7.4793   1.4448   0.6314   0.2290   0.4400   0.3367   0.7959   0.3122   6.4669   2.1877   8.4917   1.8880 -2.024806 2.889694 
1 1 1    1   38   31 o   11.235   0.9510   1.3084   0.2136   1.2798   0.2975   1.3389   0.3070   11.111   1.3386   11.360   1.3511 -0.2495050 1.901944 
1 1 1    1   38   32 o   6.1174   1.4094   0.3967   0.2016   0.2874   0.2802   0.5139   0.2901   5.4604   1.9831   6.7745   2.0032 -1.314082 2.818831 
1 1 1    1   38   33 o   7.0716   1.3181   0.5696   0.1951   0.3918   0.2780   0.7422   0.2739   5.9889   1.9878   8.1542   1.7316 -2.165294 2.636235 
1 1 1    1   38   34 o   9.0057   1.0345   0.8793   0.1804   1.0065   0.2550   0.7521   0.2551   9.7766   1.3044   8.2348   1.6061 1.541753 2.069005 
1 1 1    1   38   35 o   11.126   0.8026   1.2873   0.1774   1.5041   0.2595   1.0972   0.2431   12.024   1.0791   10.228   1.1883 1.796432 1.605145 
1 1 1    1   38   36 o   14.210   0.6060   2.0706   0.1717   1.8474   0.2361   2.3208   0.2500   13.389   0.8817   15.032   0.8317 -1.642494 1.212075 
1 1 1    1   38   37 o   9.9056   0.7805   1.0511   0.1517   0.8699   0.2215   1.2113   0.2082   9.0279   1.2266   10.783   0.9654 -1.755291 1.560909 
1 1 1    1   38   38 o   4.3263   1.1727   0.1707   0.1456   0.0896   0.2202   0.2337   0.1941   3.9874   1.6622   4.6651   1.6548 -0.6776857 2.345488 
1 1 1    1   38   39 o   2.7029   0.9041  -0.1887   0.1308  -0.1027   0.1883  -0.2690   0.1819   2.9620   1.3651   2.4438   1.1857 0.5182128 1.808148 
1 1 1    1   38   40 o   4.9556   1.0551   0.2837   0.1157   0.3617   0.1661   0.2102   0.1612   5.5495   1.4723   4.3616   1.5117 1.187880 2.110159 
1 1 1    1   38   41 o   3.4403   1.0054   0.0712   0.1125   0.0494   0.1520   0.0977   0.1671   3.2571   1.3707   3.6236   1.4713 -0.3665490 2.010837 
1 1 1    1   38   42 o   3.1866   0.9578   0.0431   0.1064   0.0282   0.1442   0.0609   0.1576   3.0505   1.3110   3.3227   1.3968 -0.2721505 1.915680 
1 1 1    1   38   43 o   7.9433   0.6026   0.6847   0.0936   0.7417   0.1242   0.6096   0.1426   8.3960   0.7395   7.4906   0.9517 0.9054236 1.205279 
1 1 1    1   38   44 o   2.5736   0.8255  -0.0365   0.0924  -0.0756   0.1277   0.0066   0.1339   2.3672   1.1036   2.7800   1.2279 -0.4127803 1.650926 
1 1 1    1   38   45 o   4.5901   0.8538   0.2623   0.0805   0.3031   0.1083   0.2117   0.1205   5.0631   1.1001   4.1171   1.3061 0.9460177 1.707632 
1 1 1    1   38   46 o   6.4227   0.5892   0.4439   0.0746   0.3524   0.1009   0.5542   0.1108   5.6627   0.8910   7.1826   0.7710 -1.519922 1.178303 
1 1 1    1   38   47 o   2.9563   0.8275   0.0607   0.0759  -0.0033   0.1016   0.1412   0.1140   2.4104   1.0664   3.5022   1.2656 -1.091797 1.654991 
1 1 1    1   38   48 o   2.5527   0.7783   0.0112   0.0724  -0.0266   0.0960   0.0613   0.1104   2.2234   1.0066   2.8820   1.1874 -0.6585817 1.556659 
1 1 1    1   38   49 o   2.3982   0.7391   0.0059   0.0670  -0.0119   0.0930   0.0251   0.0965   2.2685   1.0102   2.5280   1.0790 -0.2595549 1.478120 
1 1 1    1   38   50 o   3.8818   0.7631   0.1787   0.0615   0.1895   0.0861   0.1674   0.0878   4.0076   1.0587   3.7560   1.0993 0.2516100 1.526188 
1 1 1    1   38   51 f   2.1127   0.6520  -0.0054   0.0534   0.0264   0.0738  -0.0402   0.0773   2.3074   0.9623   1.9180   0.8801 0.3893839 1.304074 
1 1 1    1   38   52 o   2.5244   0.6878   0.0513   0.0515   0.0864   0.0695   0.0086   0.0768   2.8413   0.9921   2.2075   0.9528 0.6338227 1.375535 
1 1 1    1   38   53 o   2.4714   0.6731   0.0518   0.0474   0.0357   0.0662   0.0686   0.0678   2.3024   0.9294   2.6403   0.9739 -0.3379319 1.346199 
1 1 1    1   38   54 o   2.3026   0.6391   0.0407   0.0433   0.0536   0.0606   0.0273   0.0619   2.4270   0.9156   2.1783   0.8918 0.2486374 1.278161 
1 1 1    1   38   55 o   2.2314   0.6141   0.0386   0.0397   0.0257   0.0555   0.0521   0.0569   2.0839   0.8472   2.3789   0.8892 -0.2950127 1.228193 
1 1 1    1   39    0 o   29.966   0.7281   9.0384   0.6155   9.0384   0.6155   9.0384   0.6155   29.966   1.0296   29.966   1.0296 0.000000 0.000000 
1 1 1    1   39    1 o   25.479   0.8273   6.5408   0.4215   6.4467   0.5919   6.6377   0.6004   25.293   1.1702   25.665   1.1697 -0.3719063 1.654575 
1 1 1    1   39    2 o   14.657   1.4733   2.2666   0.4127   2.6536   0.5694   1.8382   0.5991   16.148   1.7631   13.165   2.3610 2.982489 2.946664 
1 1 1    1   39    3 o   29.668   0.7202   8.8568   0.4271   9.1819   0.6046   8.5328   0.6035   30.215   1.0006   29.121   1.0362 1.093679 1.440432 
1 1 1    1   39    4 o   34.559   0.6538   12.001   0.4518   11.847   0.6354   12.159   0.6426   34.334   0.9254   34.784   0.9238 -0.4492378 1.307541 
1 1 1    1   39    5 o   28.861   0.7434   8.3890   0.4287   7.9724   0.6059   8.8068   0.6068   28.139   1.0766   29.584   1.0256 -1.445232 1.486888 
1 1 1    1   39    6 o   19.432   0.9995   3.8214   0.3879   3.5620   0.5436   4.0906   0.5538   18.754   1.4493   20.110   1.3769 -1.355602 1.999071 
1 1 1    1   39    7 o   11.156   1.6345   1.3203   0.3593   1.6370   0.5107   1.0098   0.5057   12.634   2.0212   9.6775   2.5692 2.956487 3.268947 
1 1 1    1   39    8 o   17.295   1.1372   3.0403   0.3911   3.0339   0.5257   3.0483   0.5853   17.289   1.5202   17.300   1.6916 -0.1075935E-01 2.274367 
1 1 1    1   39    9 o   28.470   0.6986   8.1551   0.3976   7.8715   0.5570   8.4499   0.5679   27.963   0.9959   28.976   0.9800 -1.012178 1.397174 
1 1 1    1   39   10 o   6.7688   1.8317   0.3302   0.3518   0.4841   0.5011   0.1806   0.4940   7.3344   2.6530   6.2032   2.5261 1.131184 3.663308 
1 1 1    1   39   11 o   8.0983   1.8466   0.6732   0.3428   0.7872   0.4861   0.5603   0.4836   8.6069   2.6032   7.5897   2.6196 1.017212 3.693110 
1 1 1    1   39   12 o   6.1484   1.7665   0.1812   0.3411   0.1004   0.4826   0.2618   0.4822   5.8833   2.4572   6.4135   2.5385 -0.5301471 3.533009 
1 1 1    1   39   13 o   25.814   0.7148   6.7167   0.3690   6.7396   0.5232   6.6940   0.5206   25.858   1.0118   25.771   1.0100 0.8732605E-01 1.429649 
1 1 1    1   39   14 o   12.071   1.4518   1.5614   0.3321   1.0586   0.4658   2.0811   0.4736   9.8746   2.3825   14.268   1.6596 -4.392980 2.903502 
1 1 1    1   39   15 o   15.500   1.1280   2.4414   0.3487   2.6338   0.5171   2.2809   0.4723   16.054   1.6104   14.946   1.5800 1.108196 2.256047 
1 1 1    1   39   16 o   38.488   0.5868   14.898   0.4504   14.830   0.6134   14.977   0.6633   38.401   0.7987   38.574   0.8598 -0.1734047 1.173520 
1 1 1    1   39   17 o   8.1108   1.8308   0.6660   0.3507   0.3715   0.4910   0.9728   0.5010   6.8064   2.5944   9.4151   2.5838 -2.608738 3.661563 
1 1 1    1   39   18 o   7.3545   1.8977   0.4856   0.3683   0.6528   0.5224   0.3203   0.5193   7.9927   2.7248   6.7163   2.6421 1.276423 3.795417 
1 1 1    1   39   19 o   6.9460   1.7693   0.4461   0.3189   0.3113   0.4589   0.5721   0.4436   6.4260   2.4935   7.4660   2.5109 -1.039930 3.538682 
1 1 1    1   39   20 o   13.993   1.1589   2.0312   0.3222   1.8898   0.4723   2.1541   0.4406   13.505   1.7487   14.481   1.5212 -0.9751692 2.317781 
1 1 1    1   39   21 o   5.5125   1.6761  -0.0383   0.3411   0.2213   0.5067  -0.2533   0.4612   6.2746   2.5573   4.7504   2.1675 1.524112 3.352299 
1 1 1    1   39   22 o   24.592   0.7056   6.1288   0.3470   5.9823   0.4881   6.2785   0.4934   24.293   1.0047   24.891   0.9910 -0.5985222 1.411187 
1 1 1    1   39   23 o   18.538   0.8095   3.4999   0.2995   3.5243   0.4383   3.4786   0.4103   18.588   1.1788   18.488   1.1097 0.1004467 1.618983 
1 1 1    1   39   24 o   12.688   1.0452   1.6647   0.2650   1.6825   0.3685   1.6456   0.3814   12.768   1.4428   12.608   1.5127 0.1603422 2.090435 
1 1 1    1   39   25 o   22.009   0.5847   4.9184   0.2563   4.6193   0.3723   5.1877   0.3533   21.357   0.8717   22.661   0.7796 -1.304350 1.169494 
1 1 1    1   39   26 o   4.3391   1.3383  -0.0455   0.2215   0.0756   0.3228  -0.1531   0.3044   4.7737   2.0026   3.9046   1.7760 0.8690147 2.676685 
1 1 1    1   39   27 f   5.0304   1.3863   0.1573   0.2115  -0.0186   0.3008   0.3293   0.2975   4.2849   1.8681   5.7759   2.0487 -1.491000 2.772582 
1 1 1    1   39   28 o   5.4417   1.3918   0.2684   0.2007   0.1397   0.2824   0.3997   0.2852   4.7687   1.9223   6.1147   2.0133 -1.345964 2.783630 
1 1 1    1   39   29 o   6.8724   1.3351   0.5266   0.1946   0.3688   0.2723   0.6912   0.2782   5.8774   1.9674   7.8674   1.8055 -1.989950 2.670295 
1 1 1    1   39   30 o   20.445   0.4984   4.2456   0.2035   4.0626   0.2918   4.4189   0.2839   20.006   0.7292   20.885   0.6796 -0.8792801 0.9967857 
1 1 1    1   39   31 o   8.7923   1.0298   0.8353   0.1752   0.9865   0.2523   0.6948   0.2433   9.6761   1.3040   7.9085   1.5942 1.767595 2.059582 
1 1 1    1   39   32 o   5.6050   1.3299   0.3467   0.1755   0.3467   0.2591   0.3468   0.2387   5.6199   1.9188   5.5901   1.8419 0.2977848E-01 2.659776 
1 1 1    1   39   33 o   7.8425   1.0742   0.6859   0.1639   0.6239   0.2427   0.7379   0.2222   7.3797   1.6812   8.3053   1.3375 -0.9256759 2.148302 
1 1 1    1   39   34 f   8.0951   0.9887   0.7176   0.1549   0.8753   0.2268   0.5796   0.2122   9.0486   1.2530   7.1417   1.5297 1.906906 1.977321 
1 1 1    1   39   35 o   4.7209   1.1549   0.2108   0.1442   0.3914   0.2107   0.0515   0.1979   5.7690   1.7075   3.6729   1.5556 2.096148 2.309832 
1 1 1    1   39   36 o   6.3195   1.0704   0.4722   0.1359   0.3476   0.1971   0.5850   0.1876   5.4278   1.6609   7.2112   1.3508 -1.783457 2.140878 
1 1 1    1   39   37 o   3.7785   1.0741   0.0929   0.1273   0.1862   0.1867   0.0119   0.1740   4.2853   1.6089   3.2718   1.4235 1.013511 2.148238 
1 1 1    1   39   38 f   4.8955   1.0760   0.2823   0.1164   0.2760   0.1635   0.2888   0.1657   4.8462   1.5186   4.9448   1.5248 -0.9860754E-01 2.151992 
1 1 1    1   39   39 o   5.4508   1.0099   0.3516   0.1123   0.4213   0.1634   0.2892   0.1546   5.9788   1.3916   4.9229   1.4639 1.055842 2.019813 
1 1 1    1   39   40 o   3.0293   0.9252   0.0242   0.1034   0.0546   0.1391  -0.0133   0.1545   3.1365   1.3150   2.9221   1.3017 0.2144060 1.850343 
1 1 1    1   39   41 o   6.0500   0.8609   0.4410   0.0996   0.4956   0.1292   0.3610   0.1563   6.7299   0.9600   5.3700   1.4294 1.359968 1.721897 
1 1 1    1   39   42 o   3.4505   0.9236   0.1240   0.0936   0.1901   0.1216   0.0282   0.1464   3.9381   1.3148   2.9629   1.2974 0.9751670 1.847150 
1 1 1    1   39   43 o   2.8363   0.8510   0.0404   0.0842   0.0096   0.1153   0.0757   0.1234   2.6117   1.1473   3.0610   1.2573 -0.4492438 1.702082 
1 1 1    1   39   44 f   3.6700   0.8714   0.1606   0.0755   0.1463   0.1043   0.1762   0.1095   3.5311   1.2170   3.8088   1.2475 -0.2777083 1.742783 
1 1 1    1   39   45 o   2.4278   0.7485  -0.0213   0.0737  -0.1141   0.1048   0.0697   0.1037   1.9621   0.9398   2.8935   1.1654 -0.9314629 1.497097 
1 1 1    1   39   46 o   4.1114   0.7696   0.2008   0.0641   0.2004   0.0869   0.2012   0.0950   4.1262   1.0497   4.0966   1.1256 0.2964211E-01 1.539112 
1 1 1    1   39   47 o   4.2870   0.7094   0.2136   0.0597   0.2141   0.0812   0.2130   0.0879   4.3130   0.9661   4.2609   1.0390 0.5207300E-01 1.418710 
1 1 1    1   39   48 o   2.3615   0.6937   0.0045   0.0578  -0.0598   0.0779   0.0832   0.0863   1.8275   0.8555   2.8956   1.0922 -1.068068 1.387385 
1 1 1    1   39   49 o   2.6523   0.7429   0.0569   0.0588   0.0729   0.0858   0.0428   0.0806   2.7989   1.0799   2.5057   1.0205 0.2931428 1.485789 
1 1 1    1   39   50 o   2.2817   0.6836   0.0132   0.0551  -0.0180   0.0761   0.0475   0.0798   2.0266   0.9080   2.5367   1.0221 -0.5100894 1.367123 
1 1 1    1   39   51 o   2.5066   0.7071   0.0441   0.0543   0.0161   0.0752   0.0746   0.0786   2.2431   0.9550   2.7700   1.0430 -0.5268228 1.414188 
1 1 1    1   39   52 o   2.5341   0.6850   0.0577   0.0485   0.0603   0.0694   0.0552   0.0679   2.5664   0.9761   2.5018   0.9614 0.6458139E-01 1.370020 
1 1 1    1   39   53 o   1.8411   0.5724  -0.0228   0.0432   0.0274   0.0616  -0.0713   0.0606   2.1760   0.8901   1.5061   0.7198 0.6698933 1.144737 
1 1 1    1   40    0 f   32.896   0.5914   10.874   0.5495   10.874   0.5495   10.874   0.5495   32.896   0.8364   32.896   0.8364 0.000000 0.000000 
1 1 1    1   40    1 o   20.655   0.8707   4.3193   0.3597   4.2432   0.5059   4.3971   0.5114   20.470   1.2358   20.840   1.2269 -0.3697071 1.741372 
1 1 1    1   40    2 o   17.203   1.0447   3.0044   0.3589   2.8501   0.4914   3.1808   0.5254   16.733   1.4685   17.673   1.4864 -0.9403896 2.089453 
1 1 1    1   40    3 o   17.428   0.9797   3.0840   0.3409   2.8407   0.4753   3.3418   0.4893   16.714   1.4218   18.143   1.3483 -1.429459 1.959486 
1 1 1    1   40    4 o   9.3676   1.7177   0.9490   0.3354   0.6184   0.4695   1.2936   0.4793   7.7808   2.5831   10.954   2.2647 -3.173529 3.435299 
1 1 1    1   40    5 o   15.205   1.1554   2.3676   0.3492   2.3358   0.5211   2.3935   0.4706   15.092   1.7264   15.317   1.5361 -0.2250586 2.310840 
1 1 1    1   40    6 o   22.731   0.7727   5.2219   0.3512   5.1182   0.4981   5.3244   0.4954   22.504   1.1067   22.959   1.0788 -0.4549065 1.545497 
1 1 1    1   40    7 o   37.994   0.5349   14.509   0.4064   14.502   0.5736   14.516   0.5759   37.985   0.7551   38.003   0.7577 -0.1760864E-01 1.069716 
1 1 1    1   40    8 o   32.225   0.6015   10.434   0.3873   10.990   0.5613   9.9292   0.5352   33.043   0.8494   31.407   0.8520 1.635738 1.203052 
1 1 1    1   40    9 o   16.416   1.0168   2.7572   0.3319   3.0892   0.4688   2.4236   0.4699   17.430   1.3448   15.402   1.5255 2.027884 2.033627 
1 1 1    1   40   10 o   32.419   0.5761   10.557   0.3732   11.180   0.5408   9.9914   0.5156   33.331   0.8112   31.507   0.8182 1.823872 1.152175 
1 1 1    1   40   11 o   15.495   1.0028   2.4550   0.3100   2.3056   0.4434   2.5978   0.4336   15.020   1.4761   15.970   1.3577 -0.9496841 2.005502 
1 1 1    1   40   12 o   21.848   0.7838   4.8163   0.3415   5.0862   0.5062   4.5909   0.4627   22.402   1.1298   21.294   1.0866 1.108036 1.567535 
1 1 1    1   40   13 o   20.586   0.7632   4.2926   0.3142   4.3284   0.4484   4.2581   0.4404   20.669   1.0846   20.503   1.0740 0.1657925 1.526406 
1 1 1    1   40   14 o   6.3796   1.7223   0.3300   0.3061   0.3601   0.4376   0.3013   0.4283   6.5159   2.4594   6.2433   2.4118 0.2726059 3.444610 
1 1 1    1   40   15 o   21.290   0.7657   4.5982   0.3260   4.7106   0.4656   4.4902   0.4565   21.546   1.0805   21.034   1.0851 0.5114269 1.531321 
1 1 1    1   40   16 o   15.099   1.0219   2.3533   0.3048   2.8104   0.4359   1.9162   0.4263   16.575   1.3150   13.624   1.5646 2.951701 2.043799 
1 1 1    1   40   17 o   5.9000   1.6895   0.1931   0.3122   0.3080   0.4496   0.0861   0.4338   6.3191   2.4649   5.4809   2.3113 0.8381615 3.379038 
1 1 1    1   40   18 o   24.749   0.6479   6.1997   0.3206   6.0834   0.4535   6.3159   0.4534   24.514   0.9250   24.984   0.9073 -0.4698734 1.295701 
1 1 1    1   40   19 o   22.523   0.6749   5.1443   0.3039   5.0992   0.4336   5.1879   0.4261   22.422   0.9668   22.625   0.9418 -0.2023392 1.349705 
1 1 1    1   40   20 o   9.8733   1.5474   1.0804   0.2985   0.8924   0.4105   1.2913   0.4349   8.9075   2.2915   10.839   2.0801 -1.931601 3.094816 
1 1 1    1   40   21 o   5.2113   1.4975   0.0973   0.2534  -0.0951   0.3422   0.3308   0.3770   4.3419   1.9355   6.0807   2.2855 -1.738863 2.994972 
1 1 1    1   40   22 o   18.175   0.7243   3.3824   0.2614   3.5078   0.3533   3.2307   0.3885   18.572   0.9510   17.777   1.0927 0.7957592 1.448609 
1 1 1    1   40   23 o   8.5732   1.3269   0.8077   0.2214   0.6982   0.3027   0.9336   0.3247   7.9196   1.9270   9.2268   1.8246 -1.307170 2.653755 
1 1 1    1   40   24 o   14.525   0.7532   2.1637   0.2185   2.2310   0.3046   2.0924   0.3137   14.769   1.0312   14.281   1.0982 0.4872561 1.506413 
1 1 1    1   40   25 o   22.823   0.4941   5.2653   0.2254   5.3944   0.3260   5.1470   0.3120   23.088   0.7059   22.558   0.6916 0.5303936 0.9882500 
1 1 1    1   40   26 o   14.189   0.6842   2.0593   0.1934   2.3213   0.2809   1.8230   0.2667   15.058   0.9327   13.321   1.0012 1.737190 1.368322 
1 1 1    1   40   27 o   7.1207   1.2361   0.5740   0.1750   0.5602   0.2477   0.5878   0.2472   7.0286   1.7635   7.2128   1.7327 -0.1842251 2.472258 
1 1 1    1   40   28 o   8.8740   1.0016   0.8610   0.1696   0.6733   0.2414   1.0442   0.2384   7.7617   1.6088   9.9862   1.1934 -2.224516 2.003147 
1 1 1    1   40   29 o   4.4435   1.2193   0.1496   0.1599   0.2524   0.2274   0.0492   0.2248   4.9744   1.7885   3.9125   1.6576 1.061930 2.438533 
1 1 1    1   40   30 o   4.6980   1.2310   0.2164   0.1536   0.2060   0.2157   0.2271   0.2188   4.6305   1.7313   4.7655   1.7504 -0.1350479 2.461971 
1 1 1    1   40   31 o   13.802   0.5604   1.9667   0.1538   1.8641   0.2258   2.0555   0.2101   13.441   0.8401   14.163   0.7419 -0.7210875 1.120782 
1 1 1    1   40   32 o   4.6943   1.1834   0.2355   0.1405   0.2167   0.2001   0.2539   0.1974   4.5795   1.6746   4.8090   1.6724 -0.2295308 2.366706 
1 1 1    1   40   33 o   14.301   0.4744   2.0969   0.1356   2.0547   0.1946   2.1366   0.1890   14.153   0.6874   14.450   0.6540 -0.2964554 0.9488105 
1 1 1    1   40   34 o   5.9883   1.0454   0.4189   0.1246   0.4403   0.1784   0.3985   0.1741   6.1447   1.4691   5.8318   1.4878 0.3129535 2.090872 
1 1 1    1   40   35 o   3.5193   0.9901   0.0503   0.1154   0.2052   0.1664  -0.0934   0.1603   4.3237   1.5321   2.7149   1.2544 1.608745 1.980148 
1 1 1    1   40   36 o   3.7543   0.9936   0.1206   0.1093  -0.0011   0.1589   0.2299   0.1506   3.0558   1.3449   4.4528   1.4631 -1.396993 1.987269 
1 1 1    1   40   37 o   3.3340   0.9535   0.0762   0.1015   0.0109   0.1449   0.1390   0.1421   2.9633   1.2941   3.7047   1.4006 -0.7413788 1.906957 
1 1 1    1   40   38 o   2.6665   0.8489  -0.0300   0.0959   0.0017   0.1345  -0.0628   0.1367   2.7980   1.2339   2.5350   1.1663 0.2630179 1.697873 
1 1 1    1   40   39 o   4.8247   0.9554   0.2916   0.0962   0.3164   0.1339   0.2652   0.1383   5.0624   1.3123   4.5870   1.3888 0.4753809 1.910704 
1 1 1    1   40   40 o   2.8489   0.8590   0.0405   0.0866   0.0158   0.1220   0.0656   0.1230   2.7031   1.1840   2.9947   1.2449 -0.2916582 1.718055 
1 1 1    1   40   41 o   5.3519   0.8058   0.3398   0.0834   0.3195   0.1136   0.3637   0.1230   5.1822   1.1274   5.5216   1.1516 -0.3394408 1.611558 
1 1 1    1   40   42 o   7.3224   0.5252   0.5738   0.0761   0.5790   0.1009   0.5670   0.1158   7.3977   0.6822   7.2471   0.7986 0.1506052 1.050339 
1 1 1    1   40   43 o   2.6090   0.7853   0.0289   0.0723   0.0507   0.0997   0.0048   0.1049   2.7294   1.1268   2.4886   1.0940 0.2407713 1.570503 
1 1 1    1   40   44 o   4.4825   0.7760   0.2338   0.0688   0.1963   0.0906   0.2848   0.1055   4.0622   1.0918   4.9028   1.1029 -0.8406267 1.551934 
1 1 1    1   40   45 o   5.1360   0.6120   0.2942   0.0606   0.3152   0.0817   0.2686   0.0902   5.4252   0.7532   4.8468   0.9648 0.5784650 1.223945 
1 1 1    1   40   46 o   3.3684   0.7765   0.1303   0.0599   0.1157   0.0810   0.1480   0.0891   3.1948   1.0726   3.5420   1.1230 -0.3471482 1.552921 
1 1 1    1   40   47 o   3.4318   0.7277   0.1328   0.0554   0.0911   0.0751   0.1827   0.0820   2.9157   1.0298   3.9479   1.0285 -1.032165 1.455450 
1 1 1    1   40   48 o   2.6474   0.7249   0.0625   0.0545   0.0643   0.0731   0.0603   0.0818   2.6332   1.0021   2.6616   1.0479 -0.2844715E-01 1.449892 
1 1 1    1   40   49 o   1.7525   0.5807  -0.0598   0.0514  -0.0664   0.0735  -0.0535   0.0720   1.7324   0.8151   1.7726   0.8273 -0.4021168E-01 1.161387 
1 1 1    1   40   50 o   2.1349   0.6224   0.0102   0.0459  -0.0366   0.0643   0.0589   0.0656   1.7459   0.8018   2.5238   0.9523 -0.7778791 1.244890 
1 1 1    1   40   51 o   2.5634   0.6424   0.0559   0.0441   0.0117   0.0594   0.1104   0.0659   2.0092   0.8517   3.1177   0.9620 -1.108517 1.284850 
1 1 1    1   40   52 o   4.0239   0.6276   0.1904   0.0504   0.1234   0.0765   0.2418   0.0670   3.2749   1.0407   4.7728   0.7018 -1.497898 1.255185 
1 1 1    1   41    0 o   23.007   0.7083   5.3557   0.4590   5.3557   0.4590   5.3557   0.4590   23.007   1.0017   23.007   1.0017 0.000000 0.000000 
1 1 1    1   41    1 o   10.599   1.4618   1.2177   0.2987   1.2509   0.4224   1.1844   0.4225   10.758   2.0372   10.441   2.0970 0.3167343 2.923588 
1 1 1    1   41    2 o   16.321   0.9423   2.7234   0.3074   2.5970   0.4334   2.8512   0.4359   15.933   1.3602   16.709   1.3045 -0.7764492 1.884570 
1 1 1    1   41    3 o   17.297   0.9232   3.0435   0.3175   2.6119   0.4353   3.5339   0.4641   15.976   1.3624   18.618   1.2463 -2.641842 1.846470 
1 1 1    1   41    4 o   10.081   1.4781   1.1045   0.2883   0.9938   0.3991   1.2254   0.4170   9.5220   2.1469   10.641   2.0323 -1.118534 2.956263 
1 1 1    1   41    5 o   16.548   0.8916   2.7948   0.2949   2.8004   0.4096   2.7888   0.4249   16.572   1.2358   16.524   1.2856 0.4737663E-01 1.783268 
1 1 1    1   41    6 o   12.382   1.3472   1.6538   0.3126   1.5089   0.5011   1.7460   0.4000   11.751   2.2131   13.013   1.5368 -1.262388 2.694370 
1 1 1    1   41    7 o   11.561   1.2370   1.3917   0.2859   1.3757   0.4090   1.4070   0.3997   11.488   1.7803   11.634   1.7179 -0.1459932 2.473962 
1 1 1    1   41    8 o   6.5313   1.5613   0.3413   0.2787  -0.0709   0.3926   0.7599   0.3956   4.7769   2.1070   8.2857   2.3046 -3.508810 3.122586 
1 1 1    1   41    9 o   17.022   0.8668   2.9588   0.2949   2.8422   0.4164   3.0761   0.4177   16.679   1.2484   17.365   1.2029 -0.6858997 1.733585 
1 1 1    1   41   10 o   14.311   1.1221   2.1214   0.3210   2.1212   0.4478   2.1216   0.4604   14.317   1.5639   14.304   1.6095 0.1310825E-01 2.244157 
1 1 1    1   41   11 o   28.089   0.6089   7.9802   0.3418   8.1190   0.4769   7.8336   0.4902   28.348   0.8411   27.831   0.8806 0.5164871 1.217768 
1 1 1    1   41   12 o   16.980   0.8841   2.9539   0.2999   2.8041   0.4251   3.1024   0.4231   16.540   1.2852   17.420   1.2143 -0.8802414 1.768101 
1 1 1    1   41   13 o   14.603   1.0888   2.2135   0.3178   2.1581   0.4531   2.2671   0.4458   14.412   1.5720   14.794   1.5068 -0.3821220 2.177559 
1 1 1    1   41   14 o   9.2650   1.5231   0.9596   0.2778   0.8256   0.3942   1.0919   0.3917   8.5721   2.2649   9.9580   2.0371 -1.385879 3.046223 
1 1 1    1   41   15 o   5.1156   1.5027   0.1107   0.2525   0.1272   0.3718   0.0966   0.3439   5.2475   2.1719   4.9836   2.0774 0.2638698 3.005454 
1 1 1    1   41   16 o   22.833   0.6000   5.2894   0.2732   5.1837   0.4000   5.3818   0.3740   22.606   0.8847   23.060   0.8108 -0.4541187 1.200080 
1 1 1    1   41   17 o   8.3426   1.3281   0.7723   0.2167   0.6721   0.3103   0.8678   0.3029   7.7633   1.9892   8.9219   1.7601 -1.158558 2.656139 
1 1 1    1   41   18 o   12.648   0.8884   1.6805   0.2190   1.2778   0.3129   2.0674   0.3067   11.084   1.4116   14.213   1.0791 -3.128901 1.776769 
1 1 1    1   41   19 o   7.2125   1.3676   0.5745   0.2061   0.7585   0.2988   0.4075   0.2846   8.2654   1.8536   6.1596   2.0112 2.105850 2.735131 
1 1 1    1   41   20 o   3.4987   1.1512  -0.2191   0.1969  -0.2606   0.2855  -0.1814   0.2718   3.4504   1.6193   3.5470   1.6368 -0.9656501E-01 2.302492 
1 1 1    1   41   21 o   13.674   0.7078   1.9148   0.1929   2.1458   0.2790   1.7031   0.2670   14.476   0.9635   12.872   1.0372 1.603231 1.415652 
1 1 1    1   41   22 o   6.1778   1.3608   0.4275   0.1860   0.4490   0.2677   0.4075   0.2586   6.3091   1.9364   6.0465   1.9124 0.2625146 2.721539 
1 1 1    1   41   23 f   12.734   0.7192   1.6695   0.1829   1.7914   0.2659   1.5601   0.2520   13.177   1.0091   12.291   1.0252 0.8862410 1.438499 
1 1 1    1   41   24 o   6.2628   1.3764   0.4400   0.1965   0.2988   0.2730   0.5916   0.2830   5.3966   1.9577   7.1290   1.9351 -1.732377 2.752716 
1 1 1    1   41   25 o   11.089   0.8690   1.2981   0.1925   1.3340   0.2678   1.2596   0.2768   11.267   1.1885   10.911   1.2682 0.3552446 1.738034 
1 1 1    1   41   26 o   5.9540   1.3438   0.4063   0.1818   0.3357   0.2508   0.4845   0.2638   5.4938   1.8874   6.4142   1.9134 -0.9204030 2.687610 
1 1 1    1   41   27 o   13.121   0.6312   1.7802   0.1656   1.7205   0.2306   1.8436   0.2379   12.894   0.8942   13.349   0.8910 -0.4549942 1.262348 
1 1 1    1   41   28 o   7.9403   0.9888   0.6989   0.1531   0.6676   0.2222   0.7272   0.2112   7.6705   1.5021   8.2102   1.2862 -0.5396566 1.977522 
1 1 1    1   41   29 o   14.314   0.5316   2.1121   0.1519   2.0418   0.2189   2.1774   0.2110   14.070   0.7780   14.559   0.7245 -0.4890976 1.063108 
1 1 1    1   41   30 o   4.0378   1.1244   0.1337   0.1367   0.0569   0.2003   0.2006   0.1870   3.6802   1.5622   4.3955   1.6175 -0.7153444 2.248743 
1 1 1    1   41   31 o   9.5796   0.6709   0.9671   0.1285   0.9940   0.1859   0.9425   0.1777   9.7022   0.9578   9.4570   0.9397 0.2452297 1.341805 
1 1 1    1   41   32 o   6.0052   1.0305   0.4258   0.1228   0.3850   0.1756   0.4649   0.1719   5.6834   1.5161   6.3270   1.3960 -0.6436124 2.060950 
1 1 1    1   41   33 o   4.0971   1.0411   0.1696   0.1136   0.2686   0.1638   0.0778   0.1577   4.7527   1.5241   3.4415   1.4186 1.311115 2.082108 
1 1 1    1   41   34 o   3.7313   0.9937   0.1308   0.1066   0.0397   0.1537   0.2153   0.1480   3.1751   1.3586   4.2875   1.4504 -1.112412 1.987358 
1 1 1    1   41   35 o   2.9081   0.8969  -0.0016   0.1009   0.0788   0.1461  -0.0749   0.1395   3.2979   1.3630   2.5183   1.1662 0.7795641 1.793790 
1 1 1    1   41   36 o   2.6730   0.8535  -0.0284   0.0976  -0.0005   0.1425  -0.0530   0.1340   2.8226   1.2539   2.5235   1.1583 0.2990568 1.707090 
1 1 1    1   41   37 o   3.4131   0.9241   0.1232   0.0895   0.0858   0.1261   0.1612   0.1272   3.1397   1.2769   3.6865   1.3362 -0.5467770 1.848228 
1 1 1    1   41   38 o   2.8756   0.8543   0.0514   0.0834   0.0686   0.1183   0.0343   0.1177   2.9831   1.2289   2.7682   1.1870 0.2149484 1.708525 
1 1 1    1   41   39 f   3.6820   0.8679   0.1614   0.0756   0.1327   0.1061   0.1910   0.1078   3.4127   1.2223   3.9513   1.2324 -0.5386491 1.735738 
1 1 1    1   41   40 o   3.2215   0.8531   0.1087   0.0743   0.0882   0.1006   0.1333   0.1102   3.0157   1.1680   3.4272   1.2438 -0.4115179 1.706252 
1 1 1    1   41   41 o   4.6797   0.7361   0.2549   0.0673   0.2180   0.0928   0.2959   0.0977   4.2883   1.0815   5.0710   0.9989 -0.7826953 1.472236 
1 1 1    1   41   42 o   3.0964   0.8043   0.0984   0.0662   0.0666   0.0909   0.1345   0.0967   2.7818   1.1017   3.4110   1.1721 -0.6291666 1.608643 
1 1 1    1   41   43 o   3.1834   0.7861   0.1091   0.0624   0.0766   0.0844   0.1481   0.0926   2.8237   1.0757   3.5432   1.1467 -0.7194810 1.572256 
1 1 1    1   41   44 o   2.5371   0.7434   0.0302   0.0626  -0.0061   0.0839   0.0758   0.0940   2.1976   0.9710   2.8766   1.1259 -0.6790447 1.486756 
1 1 1    1   41   45 o   4.4658   0.6283   0.2203   0.0549   0.1661   0.0743   0.2854   0.0815   3.7871   0.9754   5.1445   0.7921 -1.357392 1.256567 
1 1 1    1   41   46 o   6.1059   0.4354   0.3874   0.0529   0.3606   0.0707   0.4215   0.0798   5.8740   0.6016   6.3378   0.6296 -0.4637399 0.8708053 
1 1 1    1   41   47 f   1.8142   0.5990  -0.0621   0.0543  -0.0278   0.0760  -0.0979   0.0776   1.9672   0.8928   1.6612   0.7988 0.3059648 1.197964 
1 1 1    1   41   48 o   2.5675   0.6970   0.0586   0.0502   0.0514   0.0686   0.0669   0.0736   2.4728   0.9634   2.6623   1.0075 -0.1895833 1.393983 
1 1 1    1   41   49 o   2.0984   0.6259   0.0093   0.0470   0.0424   0.0626  -0.0335   0.0712   2.3287   0.9170   1.8680   0.8521 0.4606698 1.251824 
1 1 1    1   42    0 o   6.2481   1.9408   0.5884   0.3560   0.5884   0.3560   0.5884   0.3560   6.2481   2.7448   6.2481   2.7448 0.000000 0.000000 
1 1 1    1   42    1 o   21.511   0.6243   4.6748   0.2682   4.9987   0.3922   4.3904   0.3675   22.209   0.8830   20.814   0.8829 1.395111 1.248660 
1 1 1    1   42    2 o   18.935   0.6927   3.6511   0.2619   3.4585   0.3740   3.8364   0.3668   18.433   1.0144   19.437   0.9436 -1.003963 1.385458 
1 1 1    1   42    3 o   14.618   0.8874   2.2030   0.2585   2.0675   0.3734   2.3277   0.3582   14.165   1.3181   15.071   1.1885 -0.9066706 1.774789 
1 1 1    1   42    4 o   12.239   1.0450   1.5611   0.2516   1.9233   0.3626   1.2249   0.3493   13.657   1.3275   10.821   1.6141 2.835970 2.089900 
1 1 1    1   42    5 o   4.9149   1.4544   0.0869   0.2398   0.0941   0.3361   0.0795   0.3423   4.9243   2.0533   4.9055   2.0603 0.1881647E-01 2.908749 
1 1 1    1   42    6 o   26.728   0.5474   7.2160   0.2925   6.9369   0.4073   7.5130   0.4203   26.194   0.7776   27.262   0.7708 -1.068493 1.094864 
1 1 1    1   42    7 o   25.135   0.6165   6.3526   0.3056   6.7279   0.4788   6.0944   0.3970   25.731   0.9304   24.538   0.8091 1.193811 1.232961 
1 1 1    1   42    8 o   15.120   0.8478   2.3458   0.2560   2.5232   0.3685   2.1803   0.3559   15.680   1.1752   14.560   1.2222 1.119622 1.695560 
1 1 1    1   42    9 o   25.306   0.5464   6.4626   0.2759   6.7000   0.4069   6.2605   0.3754   25.728   0.7908   24.884   0.7544 0.8446617 1.092864 
1 1 1    1   42   10 o   8.4778   1.3728   0.8024   0.2382   0.5104   0.3407   1.0813   0.3331   6.8270   2.1989   10.129   1.6441 -3.301616 2.745595 
1 1 1    1   42   11 o   10.680   1.0969   1.2033   0.2329   1.1139   0.3390   1.2833   0.3205   10.269   1.6508   11.092   1.4447 -0.8226204 2.193723 
1 1 1    1   42   12 o   7.2106   1.3771   0.5761   0.2057   0.7125   0.2994   0.4542   0.2830   7.9899   1.8990   6.4312   1.9948 1.558764 2.754155 
1 1 1    1   42   13 o   4.4360   1.3208   0.0364   0.2043   0.1715   0.2937  -0.0902   0.2843   4.9598   1.9755   3.9123   1.7536 1.047483 2.641597 
1 1 1    1   42   14 o   8.3607   1.2350   0.7727   0.1999   0.8474   0.2873   0.7027   0.2784   8.7817   1.6966   7.9397   1.7950 0.8420043 2.469931 
1 1 1    1   42   15 o   7.1386   1.3124   0.5705   0.1969   0.7965   0.2830   0.3585   0.2741   8.4722   1.7302   5.8050   1.9738 2.667164 2.624774 
1 1 1    1   42   16 o   21.727   0.4827   4.7859   0.2093   4.7288   0.3054   4.8364   0.2874   21.595   0.7072   21.860   0.6573 -0.2650318 0.9654891 
1 1 1    1   42   17 o   12.189   0.7783   1.5361   0.1895   1.6415   0.2751   1.4409   0.2614   12.588   1.0928   11.788   1.1086 0.7999878 1.556656 
1 1 1    1   42   18 o   13.454   0.6746   1.8639   0.1813   1.8222   0.2606   1.9029   0.2525   13.298   0.9797   13.610   0.9277 -0.3121071 1.349252 
1 1 1    1   42   19 o   5.0024   1.3005   0.2444   0.1713   0.2682   0.2440   0.2212   0.2405   5.1400   1.8523   4.8648   1.8261 0.2752552 2.601049 
1 1 1    1   42   20 o   14.142   0.6060   2.0476   0.1712   2.1999   0.2483   1.9097   0.2363   14.645   0.8478   13.638   0.8662 1.007712 1.212085 
1 1 1    1   42   21 o   4.8145   1.2636   0.2268   0.1619   0.2204   0.2282   0.2333   0.2298   4.7751   1.7815   4.8539   1.7924 -0.7878256E-01 2.527147 
1 1 1    1   42   22 o   19.669   0.4336   3.9298   0.1703   3.6327   0.2387   4.2376   0.2429   18.903   0.6314   20.436   0.5944 -1.532171 0.8671822 
1 1 1    1   42   23 o   5.9253   1.2053   0.4093   0.1529   0.4929   0.2155   0.3247   0.2169   6.5116   1.6515   5.3391   1.7560 1.172522 2.410609 
1 1 1    1   42   24 o   6.5656   1.1300   0.5011   0.1472   0.4676   0.2083   0.5345   0.2079   6.3233   1.6356   6.8078   1.5597 -0.4845142 2.260058 
1 1 1    1   42   25 f   8.8647   0.8137   0.8476   0.1425   0.7188   0.2046   0.9688   0.1985   8.1507   1.2549   9.5787   1.0363 -1.428020 1.627436 
1 1 1    1   42   26 o   7.3333   0.9467   0.6040   0.1348   0.5268   0.1943   0.6756   0.1871   6.7510   1.4792   7.9156   1.1818 -1.164676 1.893388 
1 1 1    1   42   27 o   4.9042   1.1294   0.2718   0.1313   0.3739   0.1893   0.1771   0.1823   5.5965   1.6064   4.2119   1.5881 1.384614 2.258887 
1 1 1    1   42   28 o   12.915   0.5535   1.7297   0.1428   1.6261   0.1972   1.8440   0.2071   12.505   0.7885   13.324   0.7770 -0.8189182 1.106960 
1 1 1    1   42   29 o   5.1667   1.0845   0.3161   0.1323   0.4760   0.1831   0.1414   0.1914   6.3393   1.4714   3.9942   1.5937 2.345072 2.169075 
1 1 1    1   42   30 o   4.0673   1.1040   0.1632   0.1272   0.1110   0.1733   0.2243   0.1873   3.7003   1.4999   4.4343   1.6204 -0.7339725 2.208003 
1 1 1    1   42   31 o   3.7302   1.0352   0.1319   0.1143   0.1732   0.1563   0.0842   0.1678   3.9745   1.4759   3.4858   1.4518 0.4887266 2.070323 
1 1 1    1   42   32 o   3.3007   0.9616   0.0583   0.1081   0.1634   0.1554  -0.0402   0.1504   3.8556   1.4626   2.7458   1.2488 1.109772 1.923175 
1 1 1    1   42   33 o   4.4220   1.0034   0.2476   0.1019   0.2074   0.1475   0.2844   0.1409   4.0994   1.4437   4.7445   1.3940 -0.6450968 2.006870 
1 1 1    1   42   34 o   2.8356   0.8689  -0.0039   0.0963   0.1133   0.1410  -0.1065   0.1319   3.3882   1.3613   2.2831   1.0800 1.105096 1.737718 
1 1 1    1   42   35 o   6.1573   0.7286   0.4321   0.0875   0.4820   0.1265   0.3864   0.1212   6.5733   0.9620   5.7413   1.0945 0.8320518 1.457216 
1 1 1    1   42   36 o   4.4366   0.8318   0.2375   0.0789   0.1474   0.1094   0.3350   0.1138   3.5449   1.2441   5.3284   1.1046 -1.783522 1.663674 
1 1 1    1   42   37 o   3.9478   0.8132   0.1851   0.0716   0.1155   0.1003   0.2576   0.1023   3.2458   1.1855   4.6497   1.1136 -1.403894 1.626472 
1 1 1    1   42   38 o   5.2055   0.6558   0.3027   0.0667   0.2726   0.0922   0.3357   0.0965   4.8736   0.9806   5.5374   0.8711 -0.6638436 1.311615 
1 1 1    1   42   39 o   2.7244   0.7914   0.0463   0.0700   0.0119   0.0953   0.0865   0.1030   2.4337   1.0563   3.0151   1.1788 -0.5814829 1.582790 
1 1 1    1   42   40 o   3.6582   0.7869   0.1563   0.0641   0.1157   0.0884   0.2011   0.0929   3.2112   1.1192   4.1052   1.1064 -0.8940680 1.573736 
1 1 1    1   42   41 o   4.1396   0.7212   0.1987   0.0595   0.1699   0.0810   0.2321   0.0875   3.8051   1.0369   4.4742   1.0027 -0.6690958 1.442405 
1 1 1    1   42   42 o   2.1734   0.6777  -0.0052   0.0576   0.0010   0.0793  -0.0122   0.0838   2.1871   0.9562   2.1596   0.9605 0.2751732E-01 1.355326 
1 1 1    1   42   43 o   2.6949   0.7194   0.0648   0.0539   0.0369   0.0731   0.0980   0.0798   2.3842   0.9714   3.0057   1.0613 -0.6215832 1.438778 
1 1 1    1   42   44 o   3.7030   0.6345   0.1557   0.0465   0.1488   0.0632   0.1638   0.0685   3.6193   0.8808   3.7867   0.9137 -0.1673806 1.269076 
1 1 1    1   42   45 o   2.2857   0.6244   0.0263   0.0458   0.0852   0.0632  -0.0390   0.0666   2.8044   0.9478   1.7670   0.8133 1.037447 1.248894 
1 1 1    1   42   46 o   2.1294   0.6142   0.0192   0.0433   0.0539   0.0603  -0.0178   0.0623   2.4280   0.9139   1.8307   0.8208 0.5972600 1.228419 
1 1 1    1   42   47 o   2.6440   0.6159   0.0755   0.0378   0.0805   0.0518   0.0699   0.0553   2.7079   0.8558   2.5801   0.8860 0.1278489 1.231855 
1 1 1    1   43    0 o   6.2530   1.7466   0.5676   0.2959   0.5676   0.2959   0.5676   0.2959   6.2530   2.4700   6.2530   2.4700 0.000000 0.000000 
1 1 1    1   43    1 o   12.132   0.9263   1.5303   0.2242   1.6414   0.3320   1.4373   0.3039   12.528   1.3252   11.735   1.2947 0.7927618 1.852638 
1 1 1    1   43    2 o   15.498   0.7780   2.4843   0.2405   2.3512   0.3463   2.6082   0.3342   15.075   1.1486   15.921   1.0496 -0.8466177 1.555954 
1 1 1    1   43    3 f   27.328   0.4795   7.5596   0.2621   7.4990   0.3697   7.6209   0.3716   27.218   0.6791   27.439   0.6772 -0.2213612 0.9590268 
1 1 1    1   43    4 o   20.224   0.6075   4.1863   0.2448   4.4109   0.3381   3.9390   0.3548   20.817   0.8121   19.631   0.9038 1.185965 1.215047 
1 1 1    1   43    5 o   9.4787   1.1932   0.9898   0.2175   1.2601   0.3124   0.7356   0.3030   10.921   1.4301   8.0368   1.9103 2.883783 2.386365 
1 1 1    1   43    6 o   8.7803   1.2797   0.8663   0.2173   0.9292   0.3102   0.8057   0.3045   9.1254   1.7628   8.4353   1.8554 0.6901255 2.559307 
1 1 1    1   43    7 o   5.2567   1.4370   0.2299   0.2179   0.3337   0.3116   0.1306   0.3050   5.7292   2.0902   4.7843   1.9725 0.9449129 2.873928 
1 1 1    1   43    8 o   12.492   0.8392   1.6359   0.2048   1.5763   0.3223   1.6762   0.2653   12.241   1.3165   12.742   1.0411 -0.5003090 1.678459 
1 1 1    1   43    9 o   17.760   0.5537   3.2136   0.1967   3.1866   0.2764   3.2412   0.2799   17.686   0.7815   17.835   0.7846 -0.1495514 1.107351 
1 1 1    1   43   10 o   8.6019   1.0611   0.8102   0.1766   0.6929   0.2534   0.9209   0.2463   7.8616   1.6629   9.3422   1.3183 -1.480584 2.122099 
1 1 1    1   43   11 o   7.7671   1.2281   0.6831   0.1864   0.7791   0.2680   0.5930   0.2595   8.3410   1.6653   7.1932   1.8054 1.147748 2.456118 
1 1 1    1   43   12 o   11.514   0.7608   1.3847   0.1740   1.5370   0.2437   1.2262   0.2486   12.193   0.9995   10.835   1.1474 1.358275 1.521624 
1 1 1    1   43   13 o   13.475   0.6475   1.8764   0.1734   2.1151   0.2453   1.6382   0.2451   14.360   0.8542   12.591   0.9732 1.768990 1.294901 
1 1 1    1   43   14 o   10.595   0.8012   1.1844   0.1684   1.2925   0.2318   1.0638   0.2449   11.148   1.0398   10.042   1.2192 1.106350 1.602376 
1 1 1    1   43   15 o   9.4595   0.8639   0.9429   0.1628   0.8389   0.2232   1.0610   0.2380   8.8901   1.2556   10.029   1.1868 -1.138767 1.727708 
1 1 1    1   43   16 o   11.077   0.7099   1.2782   0.1572   1.3241   0.2230   1.2329   0.2216   11.281   0.9886   10.873   1.0192 0.4088650 1.419862 
1 1 1    1   43   17 o   4.6992   1.2266   0.2207   0.1532   0.2522   0.2168   0.1893   0.2164   4.8852   1.7474   4.5133   1.7218 0.3719049 2.453146 
1 1 1    1   43   18 o   6.0240   1.1735   0.4238   0.1462   0.3944   0.2088   0.4521   0.2047   5.8117   1.6934   6.2363   1.6251 -0.4246120 2.346996 
1 1 1    1   43   19 o   7.6189   0.9592   0.6421   0.1424   0.7024   0.2010   0.5813   0.2018   8.0793   1.2440   7.1585   1.4604 0.9207883 1.918370 
1 1 1    1   43   20 o   5.0492   1.0821   0.2628   0.1383   0.4934   0.1968   0.0380   0.1943   6.5255   1.5323   3.5729   1.5283 2.952597 2.164124 
1 1 1    1   43   21 o   3.4632   1.0572   0.0217   0.1343   0.0573   0.1906  -0.0133   0.1892   3.6233   1.5302   3.3031   1.4590 0.3201978 2.114328 
1 1 1    1   43   22 o   7.6121   0.8702   0.6401   0.1285   0.5678   0.1834   0.7099   0.1801   7.0848   1.3433   8.1394   1.1066 -1.054643 1.740427 
1 1 1    1   43   23 o   4.4529   1.1064   0.2190   0.1224   0.2300   0.1746   0.2084   0.1717   4.5311   1.5731   4.3747   1.5561 0.1564331 2.212706 
1 1 1    1   43   24 o   5.6791   1.0160   0.3800   0.1189   0.2619   0.1674   0.5003   0.1689   4.7389   1.5425   6.6192   1.3227 -1.880251 2.031945 
1 1 1    1   43   25 o   4.8646   1.0447   0.2788   0.1150   0.1860   0.1648   0.3669   0.1606   4.1621   1.5199   5.5672   1.4338 -1.405125 2.089461 
1 1 1    1   43   26 o   5.5425   0.9545   0.3611   0.1082   0.4966   0.1565   0.2370   0.1497   6.5980   1.2314   4.4869   1.4587 2.111076 1.908970 
1 1 1    1   43   27 o   5.0344   0.9792   0.3082   0.1063   0.2043   0.1527   0.4058   0.1480   4.1943   1.4695   5.8746   1.2946 -1.680262 1.958436 
1 1 1    1   43   28 o   7.4826   0.6803   0.6097   0.1017   0.5827   0.1436   0.6369   0.1442   7.3030   0.9828   7.6621   0.9409 -0.3591156 1.360596 
1 1 1    1   43   29 o   10.381   0.4795   1.1279   0.0994   1.0723   0.1363   1.1912   0.1454   10.112   0.6738   10.651   0.6826 -0.5394754 0.9590886 
1 1 1    1   43   30 o   2.9082   0.8854   0.0382   0.0933   0.0364   0.1306   0.0401   0.1334   2.8882   1.2446   2.9282   1.2598 -0.4000425E-01 1.770879 
1 1 1    1   43   31 o   2.7844   0.8432   0.0182   0.0875  -0.0583   0.1235   0.0955   0.1240   2.3753   1.0988   3.1936   1.2794 -0.8183274 1.686471 
1 1 1    1   43   32 o   3.6623   0.9300   0.1575   0.0872   0.1303   0.1213   0.1864   0.1254   3.4341   1.2953   3.8906   1.3347 -0.4565225 1.859922 
1 1 1    1   43   33 o   3.0818   0.8672   0.0802   0.0819   0.0329   0.1131   0.1322   0.1186   2.7229   1.1655   3.4406   1.2844 -0.7177644 1.734348 
1 1 1    1   43   34 o   2.9797   0.8670   0.0676   0.0835   0.0495   0.1167   0.0865   0.1194   2.8516   1.2006   3.1079   1.2511 -0.2562785 1.733946 
1 1 1    1   43   35 o   2.8116   0.8035   0.0362   0.0754   0.1316   0.1107  -0.0464   0.1030   3.4142   1.2460   2.2091   1.0147 1.205103 1.606906 
1 1 1    1   43   36 o   3.5966   0.8616   0.1535   0.0740   0.1427   0.1062   0.1636   0.1032   3.4995   1.2256   3.6937   1.2113 -0.1941648 1.723163 
1 1 1    1   43   37 o   4.4784   0.7725   0.2382   0.0685   0.2333   0.1001   0.2426   0.0940   4.4108   1.1299   4.5461   1.0536 -0.1353812 1.544951 
1 1 1    1   43   38 f   3.0513   0.7676   0.0957   0.0613   0.0501   0.0858   0.1432   0.0876   2.6098   1.0563   3.4928   1.1140 -0.8830240 1.535204 
1 1 1    1   43   39 o   2.2396   0.6873  -0.0027   0.0592   0.0399   0.0820  -0.0490   0.0854   2.4967   1.0250   1.9825   0.9159 0.5141785 1.374577 
1 1 1    1   43   40 o   3.3528   0.7255   0.1298   0.0531   0.1227   0.0733   0.1376   0.0772   3.2666   1.0152   3.4390   1.0367 -0.1723540 1.450954 
1 1 1    1   43   41 o   2.6718   0.6896   0.0627   0.0501   0.0216   0.0678   0.1121   0.0743   2.1986   0.9197   3.1450   1.0277 -0.9464700 1.379153 
1 1 1    1   43   42 o   4.2955   0.5373   0.2004   0.0451   0.2023   0.0621   0.1983   0.0656   4.3618   0.7119   4.2293   0.8051 0.1325078 1.074670 
1 1 1    1   43   43 o   2.9241   0.6455   0.0923   0.0426   0.0654   0.0575   0.1253   0.0636   2.5376   0.9005   3.3106   0.9251 -0.7729905 1.291057 
1 1 1    1   43   44 o   2.5920   0.6312   0.0704   0.0396   0.0702   0.0537   0.0707   0.0587   2.5760   0.8733   2.6081   0.9115 -0.3203464E-01 1.262344 
1 1 1    1   43   45 o   1.8346   0.5575  -0.0076   0.0385  -0.0431   0.0531   0.0317   0.0559   1.5185   0.7093   2.1506   0.8602 -0.6321168 1.114937 
1 1 1    1   44    0 o   15.151   0.8332   2.3981   0.3528   2.3981   0.3528   2.3981   0.3528   15.151   1.1783   15.151   1.1783 0.000000 0.000000 
1 1 1    1   44    1 o   7.8163   1.2936   0.7160   0.1986   0.6804   0.2914   0.7468   0.2715   7.5784   1.9195   8.0541   1.7348 -0.4757147 2.587256 
1 1 1    1   44    2 o   4.1600   1.2582   0.0139   0.1956  -0.1734   0.2843   0.1823   0.2695   3.5787   1.6600   4.7413   1.8912 -1.162546 2.516410 
1 1 1    1   44    3 o   6.5603   1.3617   0.5123   0.1940   0.4024   0.2821   0.6110   0.2673   5.9130   2.0022   7.2076   1.8460 -1.294586 2.723368 
1 1 1    1   44    4 o   3.3130   1.0809  -0.1386   0.1676  -0.1292   0.2337  -0.1485   0.2404   3.3145   1.5250   3.3114   1.5324 0.3114223E-02 2.161853 
1 1 1    1   44    5 o   4.6625   1.2608   0.1881   0.1701   0.2947   0.2362   0.0732   0.2453   5.2063   1.8275   4.1187   1.7375 1.087607 2.521635 
1 1 1    1   44    6 o   9.6397   0.8621   0.9889   0.1658   0.9160   0.2352   1.0609   0.2338   9.2622   1.2695   10.017   1.1667 -0.7550774 1.724244 
1 1 1    1   44    7 o   7.1711   1.1563   0.5972   0.1632   0.4818   0.2341   0.7062   0.2276   6.4063   1.7696   7.9360   1.4887 -1.529667 2.312538 
1 1 1    1   44    8 o   11.726   0.6991   1.4295   0.1636   1.5718   0.2382   1.3027   0.2250   12.285   0.9696   11.166   1.0073 1.118623 1.398101 
1 1 1    1   44    9 o   4.3326   1.2279   0.1002   0.1800  -0.1572   0.2784   0.2850   0.2359   3.5494   1.6450   5.1159   1.8233 -1.566466 2.455715 
1 1 1    1   44   10 o   10.216   0.7590   1.0964   0.1547   1.0021   0.2129   1.2020   0.2253   9.7422   1.0926   10.690   1.0537 -0.9473581 1.517928 
1 1 1    1   44   11 o   5.2203   1.2455   0.3039   0.1570   0.3947   0.2260   0.2191   0.2183   5.7786   1.7807   4.6621   1.7419 1.116488 2.490990 
1 1 1    1   44   12 o   5.0097   1.1662   0.2708   0.1516   0.4371   0.2038   0.0651   0.2266   6.1020   1.6362   3.9174   1.6623 2.184583 2.332460 
1 1 1    1   44   13 o   7.8100   0.9671   0.6742   0.1455   0.5127   0.1984   0.8618   0.2139   6.6619   1.5219   8.9582   1.1937 -2.296365 1.934180 
1 1 1    1   44   14 o   8.0456   0.9371   0.7213   0.1458   0.7780   0.1991   0.6557   0.2141   8.5123   1.1692   7.5789   1.4648 0.9333963 1.874247 
1 1 1    1   44   15 o   21.817   0.3460   4.8237   0.1509   4.6448   0.2124   5.0060   0.2144   21.404   0.4962   22.229   0.4823 -0.8250198 0.6919804 
1 1 1    1   44   16 o   3.4237   1.0389   0.0286   0.1284   0.0711   0.1828  -0.0128   0.1805   3.6240   1.5128   3.2234   1.4243 0.4005821 2.077786 
1 1 1    1   44   17 o   13.760   0.4728   1.9435   0.1300   2.0839   0.1864   1.8106   0.1813   14.251   0.6539   13.269   0.6832 0.9827576 0.9456844 
1 1 1    1   44   18 o   4.6610   1.1083   0.2472   0.1231   0.2006   0.1713   0.2969   0.1771   4.3121   1.5522   5.0099   1.5825 -0.6978140 2.216682 
1 1 1    1   44   19 o   3.5482   1.0276   0.0814   0.1172   0.0386   0.1648   0.1252   0.1667   3.3046   1.4103   3.7919   1.4951 -0.4873109 2.055297 
1 1 1    1   44   20 o   4.1530   1.0540   0.1822   0.1148   0.1087   0.1639   0.2529   0.1607   3.6636   1.4697   4.6424   1.5112 -0.9788146 2.108017 
1 1 1    1   44   21 o   6.5327   0.8713   0.4867   0.1097   0.5024   0.1550   0.4710   0.1552   6.6540   1.2093   6.4114   1.2547 0.2425685 1.742598 
1 1 1    1   44   22 o   4.5084   1.0273   0.2413   0.1074   0.2974   0.1515   0.1847   0.1523   4.9537   1.4424   4.0631   1.4632 0.8906155 2.054611 
1 1 1    1   44   23 o   8.7695   0.5893   0.8154   0.1023   0.6714   0.1407   0.9769   0.1490   7.9142   0.8889   9.6248   0.7741 -1.710597 1.178692 
1 1 1    1   44   24 o   3.2731   0.9480   0.0833   0.0990   0.0780   0.1405   0.0886   0.1394   3.2454   1.3387   3.3008   1.3426 -0.5538964E-01 1.895961 
1 1 1    1   44   25 o   9.2693   0.5282   0.9097   0.0977   1.0017   0.1417   0.8263   0.1349   9.7284   0.7281   8.8101   0.7655 0.9182959 1.056445 
1 1 1    1   44   26 o   4.1023   0.9360   0.2040   0.0960   0.0879   0.1392   0.3095   0.1327   3.2338   1.3328   4.9709   1.3146 -1.737079 1.872012 
1 1 1    1   44   27 o   6.3741   0.6949   0.4553   0.0886   0.4428   0.1250   0.4678   0.1255   6.2772   0.9957   6.4711   0.9695 -0.1938353 1.389736 
1 1 1    1   44   28 f   6.9224   0.6074   0.5239   0.0835   0.4546   0.1170   0.5959   0.1193   6.4182   0.9115   7.4265   0.8031 -1.008313 1.214813 
1 1 1    1   44   29 o   5.4594   0.7877   0.3515   0.0832   0.3648   0.1088   0.3327   0.1293   5.7266   0.9496   5.1921   1.2570 0.5344863 1.575404 
1 1 1    1   44   30 f   6.5137   0.5597   0.4568   0.0728   0.4313   0.1010   0.4844   0.1052   6.3202   0.7992   6.7073   0.7839 -0.3871341 1.119449 
1 1 1    1   44   31 o   4.4712   0.7817   0.2376   0.0695   0.2234   0.0960   0.2532   0.1009   4.3288   1.1052   4.6136   1.1058 -0.2847672 1.563405 
1 1 1    1   44   32 o   5.2821   0.6623   0.3145   0.0679   0.3573   0.0959   0.2714   0.0963   5.7328   0.8364   4.8315   1.0271 0.9012637 1.324547 
1 1 1    1   44   33 o   2.7836   0.8075   0.0558   0.0715   0.0635   0.1073   0.0497   0.0960   2.8751   1.1752   2.6921   1.1077 0.1830027 1.614966 
1 1 1    1   44   34 f   2.3331   0.7273  -0.0092   0.0672  -0.0450   0.0929   0.0302   0.0974   2.0964   0.9632   2.5697   1.0901 -0.4733012 1.454675 
1 1 1    1   44   35 o   3.0239   0.7613   0.0818   0.0655   0.1675   0.0917  -0.0077   0.0937   3.7469   1.1301   2.3009   1.0203 1.446026 1.522516 
1 1 1    1   44   36 o   2.5504   0.7634   0.0215   0.0675  -0.0123   0.0886   0.0681   0.1040   2.2165   0.9867   2.8843   1.1651 -0.6678338 1.526741 
1 1 1    1   44   37 o   3.9816   0.6843   0.1818   0.0553   0.1241   0.0760   0.2467   0.0806   3.2825   1.0370   4.6808   0.8931 -1.398273 1.368590 
1 1 1    1   44   38 o   1.9312   0.6244  -0.0363   0.0540  -0.0366   0.0718  -0.0361   0.0819   1.8599   0.8513   2.0024   0.9136 -0.1424980 1.248788 
1 1 1    1   44   39 o   2.0591   0.6417  -0.0096   0.0521  -0.0317   0.0729   0.0135   0.0745   1.9028   0.8665   2.2154   0.9468 -0.3126043 1.283475 
1 1 1    1   44   40 o   3.3774   0.6565   0.1287   0.0469   0.0907   0.0646   0.1712   0.0683   2.8741   0.9585   3.8807   0.8972 -1.006549 1.312910 
1 1 1    1   44   41 o   2.2596   0.6310   0.0387   0.0421   0.0411   0.0578   0.0360   0.0613   2.2665   0.8838   2.2527   0.9007 0.1372218E-01 1.261919 
1 1 1    1   44   42 o   2.4330   0.6103   0.0549   0.0387   0.0262   0.0532   0.0870   0.0562   2.0605   0.8329   2.8055   0.8922 -0.7449687 1.220546 
1 1 1    1   45    0 o   18.387   0.3911   3.4192   0.2030   3.4192   0.2030   3.4192   0.2030   18.387   0.5532   18.387   0.5532 0.000000 0.000000 
1 1 1    1   45    1 o   5.3650   1.1440   0.3410   0.1346   0.3932   0.1859   0.2835   0.1951   5.7718   1.5692   4.9582   1.6651 0.8135929 2.287974 
1 1 1    1   45    2 o   4.8612   1.2188   0.2619   0.1519   0.1768   0.2186   0.3412   0.2112   4.3674   1.7153   5.3549   1.7318 -0.9874458 2.437535 
1 1 1    1   45    3 o   3.9606   1.1279   0.0961   0.1459   0.2231   0.2014  -0.0440   0.2115   4.5732   1.6793   3.3481   1.5062 1.225043 2.255795 
1 1 1    1   45    4 f   4.0414   1.1538   0.1246   0.1463   0.1780   0.1989   0.0617   0.2160   4.2887   1.6465   3.7942   1.6168 0.4945400 2.307578 
1 1 1    1   45    5 o   5.1811   1.1804   0.3177   0.1404   0.3588   0.1931   0.2715   0.2044   5.4867   1.6369   4.8756   1.7011 0.6110816 2.360760 
1 1 1    1   45    6 o   6.9690   0.9990   0.5620   0.1361   0.6828   0.1885   0.4304   0.1968   7.9363   1.1874   6.0016   1.6070 1.934642 1.998091 
1 1 1    1   45    7 o   5.4210   1.1203   0.3478   0.1326   0.2540   0.1871   0.4425   0.1880   4.7246   1.6298   6.1174   1.5375 -1.392763 2.240584 
1 1 1    1   45    8 o   7.6099   0.8367   0.6296   0.1272   0.5998   0.1807   0.6588   0.1790   7.4129   1.2189   7.8068   1.1464 -0.3938489 1.673313 
1 1 1    1   45    9 o   10.624   0.5952   1.1796   0.1263   1.2497   0.1790   1.1101   0.1783   10.951   0.8172   10.296   0.8656 0.6550560 1.190444 
1 1 1    1   45   10 o   3.6576   1.0910   0.0605   0.1355   0.1244   0.2098   0.0148   0.1775   4.0183   1.6429   3.2969   1.4361 0.7214851 2.182075 
1 1 1    1   45   11 f   5.3631   1.1150   0.3460   0.1276   0.3379   0.1845   0.3533   0.1766   5.2962   1.6040   5.4300   1.5494 -0.1338181 2.230060 
1 1 1    1   45   12 o   9.1505   0.6803   0.8905   0.1244   0.9344   0.1762   0.8467   0.1757   9.3893   0.9380   8.9117   0.9856 0.4775972 1.360605 
1 1 1    1   45   13 o   7.2906   0.8980   0.5924   0.1277   0.5268   0.1714   0.6742   0.1915   6.7760   1.3119   7.8051   1.2268 -1.029070 1.796095 
1 1 1    1   45   14 o   3.2047   0.9871   0.0093   0.1207   0.0699   0.1691  -0.0537   0.1723   3.4657   1.4514   2.9437   1.3382 0.5219440 1.974169 
1 1 1    1   45   15 o   6.4603   0.9014   0.4798   0.1140   0.4105   0.1622   0.5475   0.1602   5.8713   1.3993   7.0493   1.1366 -1.178008 1.802755 
1 1 1    1   45   16 o   9.8585   0.5674   1.0235   0.1118   1.0040   0.1541   1.0451   0.1623   9.7680   0.7888   9.9489   0.8157 -0.1808500 1.134723 
1 1 1    1   45   17 o   3.6338   1.0059   0.1252   0.1067   0.0991   0.1476   0.1538   0.1543   3.4443   1.3893   3.8234   1.4551 -0.3790977 2.011861 
1 1 1    1   45   18 o   2.9566   0.9089   0.0062   0.1039   0.0823   0.1439  -0.0767   0.1502   3.3021   1.3572   2.6110   1.2094 0.6911032 1.817869 
1 1 1    1   45   19 o   5.3651   0.9392   0.3505   0.1006   0.3015   0.1392   0.4042   0.1457   4.9371   1.3647   5.7930   1.2907 -0.8559127 1.878321 
1 1 1    1   45   20 o   3.1651   0.9320   0.0704   0.0987   0.1030   0.1366   0.0350   0.1426   3.3407   1.3410   2.9896   1.2947 0.3510966 1.864003 
1 1 1    1   45   21 o   4.3716   0.9553   0.2374   0.0953   0.1616   0.1319   0.3201   0.1377   3.7079   1.3593   5.0354   1.3428 -1.327525 1.910697 
1 1 1    1   45   22 o   2.7867   0.8553   0.0071   0.0921   0.0910   0.1318  -0.0732   0.1289   3.2033   1.3045   2.3702   1.1065 0.8331261 1.710571 
1 1 1    1   45   23 o   12.185   0.3694   1.5351   0.0900   1.5473   0.1276   1.5231   0.1270   12.233   0.5216   12.136   0.5233 0.9773445E-01 0.7388292 
1 1 1    1   45   24 o   3.0962   0.8595   0.0797   0.0821   0.1496   0.1155   0.0083   0.1167   3.5748   1.2757   2.6176   1.1521 0.9571681 1.718921 
1 1 1    1   45   25 o   2.2297   0.7386  -0.0925   0.0830  -0.0226   0.1234  -0.1501   0.1121   2.5265   1.1428   1.9329   0.9359 0.5935228 1.477167 
1 1 1    1   45   26 o   2.3608   0.7533  -0.0254   0.0761  -0.0428   0.1080  -0.0083   0.1073   2.2811   1.0441   2.4404   1.0860 -0.1592553 1.506512 
1 1 1    1   45   27 o   4.1625   0.7787   0.2045   0.0701   0.1153   0.0974   0.3003   0.1010   3.2350   1.1697   5.0900   1.0282 -1.855035 1.557375 
1 1 1    1   45   28 o   2.3045   0.7498  -0.0459   0.0788  -0.0287   0.1030  -0.0702   0.1224   2.2920   1.0401   2.3170   1.0804 -0.2498245E-01 1.499661 
1 1 1    1   45   29 f   2.2023   0.7085  -0.0545   0.0711  -0.1259   0.0992   0.0208   0.1019   1.8528   0.8939   2.5518   1.0995 -0.6989980 1.417020 
1 1 1    1   45   30 o   3.8477   0.8141   0.1768   0.0684   0.1427   0.0953   0.2129   0.0981   3.4889   1.1640   4.2066   1.1385 -0.7176847 1.628230 
1 1 1    1   45   31 o   2.6269   0.7462   0.0360   0.0650   0.1043   0.0907  -0.0361   0.0932   3.1101   1.1282   2.1437   0.9771 0.9663234 1.492483 
1 1 1    1   45   32 o   2.5176   0.7432   0.0203   0.0644   0.0816   0.0961  -0.0297   0.0868   2.9371   1.1408   2.0981   0.9527 0.8390207 1.486307 
1 1 1    1   45   33 o   2.3656   0.7021   0.0261   0.0561   0.0219   0.0775   0.0307   0.0813   2.3118   0.9760   2.4193   1.0095 -0.1075332 1.404125 
1 1 1    1   45   34 o   1.9468   0.6206  -0.0326   0.0528   0.0099   0.0736  -0.0776   0.0757   2.1783   0.9364   1.7153   0.8146 0.4630053 1.241149 
1 1 1    1   45   35 o   2.8197   0.7096   0.0837   0.0503   0.0893   0.0669   0.0765   0.0763   2.8654   0.9753   2.7741   1.0309 0.9134912E-01 1.419142 
1 1 1    1   45   36 o   2.4358   0.6757   0.0479   0.0483   0.0566   0.0664   0.0381   0.0703   2.5053   0.9542   2.3662   0.9569 0.1390367 1.351303 
1 1 1    1   45   37 f   2.6288   0.6704   0.0691   0.0459   0.0883   0.0627   0.0467   0.0675   2.8400   0.9440   2.4176   0.9521 0.4223528 1.340762 
1 1 1    1   45   38 o   2.4789   0.6505   0.0575   0.0431   0.0482   0.0590   0.0681   0.0630   2.3532   0.8988   2.6045   0.9407 -0.2512524 1.301029 
1 1 1    1   45   39 o   2.6862   0.6492   0.0752   0.0424   0.0562   0.0586   0.0961   0.0613   2.4395   0.9045   2.9329   0.9316 -0.4934270 1.298482 
1 1 1    1   46    0 o   3.4372   1.2459   0.1974   0.1521   0.1974   0.1521   0.1974   0.1521   3.4372   1.7620   3.4372   1.7620 0.000000 0.000000 
1 1 1    1   46    1 o   3.2356   0.9709   0.0487   0.1094   0.0369   0.1544   0.0607   0.1550   3.1712   1.3597   3.2999   1.3863 -0.1286588 1.941798 
1 1 1    1   46    2 o   4.5647   0.9194   0.2083   0.1105  -0.0264   0.1540   0.4580   0.1588   2.8734   1.2891   6.2561   1.3111 -3.382769 1.838724 
1 1 1    1   46    3 o   11.236   0.5168   1.3323   0.1146   1.1228   0.1651   1.5272   0.1592   10.327   0.7992   12.144   0.6556 -1.817327 1.033684 
1 1 1    1   46    4 o   4.9612   1.0181   0.2990   0.1079   0.3445   0.1519   0.2526   0.1534   5.3449   1.4030   4.5775   1.4757 0.7673202 2.036169 
1 1 1    1   46    5 o   2.5896   0.8513  -0.0998   0.1077  -0.0354   0.1513  -0.1658   0.1532   2.8034   1.2668   2.3759   1.1376 0.4275308 1.702612 
1 1 1    1   46    6 o   3.4426   1.0157   0.0773   0.1178   0.1215   0.1559   0.0184   0.1800   3.6332   1.4417   3.2520   1.4311 0.3811884 2.031372 
1 1 1    1   46    7 o   8.0460   0.7021   0.7006   0.1119   0.5834   0.1529   0.8361   0.1644   7.2862   1.0490   8.8058   0.9335 -1.519522 1.404202 
1 1 1    1   46    8 o   6.4869   0.8919   0.4988   0.1121   0.6193   0.1560   0.3702   0.1612   7.5027   1.0396   5.4711   1.4494 2.031597 1.783715 
1 1 1    1   46    9 o   3.3294   0.9896   0.0671   0.1134   0.1139   0.1554   0.0138   0.1659   3.5534   1.4285   3.1054   1.3698 0.4480219 1.979109 
1 1 1    1   46   10 o   6.5178   0.8766   0.4978   0.1099   0.5286   0.1613   0.4711   0.1501   6.7013   1.2502   6.3343   1.2290 0.3669171 1.753121 
1 1 1    1   46   11 o   4.6288   0.9951   0.2679   0.1055   0.1715   0.1532   0.3550   0.1456   3.8862   1.4577   5.3713   1.3549 -1.485062 1.990126 
1 1 1    1   46   12 o   3.0205   0.9146   0.0267   0.1022  -0.0510   0.1434   0.1069   0.1456   2.6211   1.2011   3.4200   1.3796 -0.7989326 1.829217 
1 1 1    1   46   13 o   7.4562   0.6453   0.6079   0.0961   0.5723   0.1333   0.6464   0.1387   7.2221   0.9230   7.6904   0.9020 -0.4682817 1.290606 
1 1 1    1   46   14 o   4.5508   0.9765   0.2603   0.0963   0.2263   0.1284   0.3038   0.1455   4.2452   1.3483   4.8564   1.4129 -0.6111665 1.953041 
1 1 1    1   46   15 o   4.0421   0.9548   0.2043   0.0907   0.1919   0.1270   0.2172   0.1295   3.9358   1.3438   4.1485   1.3567 -0.2127402 1.909548 
1 1 1    1   46   16 o   4.6621   0.9083   0.2712   0.0883   0.2274   0.1233   0.3174   0.1265   4.2530   1.3158   5.0712   1.2527 -0.8181696 1.816688 
1 1 1    1   46   17 o   3.1369   0.8943   0.0882   0.0864   0.0799   0.1200   0.0972   0.1245   3.0658   1.2460   3.2079   1.2833 -0.1420918 1.788647 
1 1 1    1   46   18 o   3.0970   0.8671   0.0728   0.0848  -0.0058   0.1183   0.1557   0.1215   2.5590   1.1395   3.6349   1.3073 -1.075926 1.734208 
1 1 1    1   46   19 o   4.7264   0.8664   0.2749   0.0830   0.3058   0.1171   0.2436   0.1178   5.0278   1.1830   4.4250   1.2661 0.6027894 1.732736 
1 1 1    1   46   20 o   5.2703   0.7698   0.3256   0.0799   0.2599   0.1128   0.3918   0.1131   4.6088   1.2086   5.9318   0.9537 -1.323031 1.539567 
1 1 1    1   46   21 o   2.7409   0.8066   0.0274   0.0780   0.1078   0.1108  -0.0516   0.1099   3.2201   1.2312   2.2616   1.0426 0.9585028 1.613277 
1 1 1    1   46   22 o   3.3366   0.8584   0.1191   0.0766   0.0690   0.1074   0.1711   0.1093   2.9124   1.1807   3.7608   1.2463 -0.8484144 1.716798 
1 1 1    1   46   23 o   1.9716   0.6694  -0.1320   0.0770  -0.1945   0.1095  -0.0710   0.1082   1.7821   0.8778   2.1611   1.0109 -0.3790288 1.338814 
1 1 1    1   46   24 f   3.8695   0.7822   0.1616   0.0777   0.0067   0.1096   0.3181   0.1101   2.5438   1.1181   5.1951   1.0941 -2.651319 1.564339 
1 1 1    1   46   25 o   3.1584   0.8362   0.1002   0.0746   0.0425   0.1096   0.1500   0.1018   2.7532   1.1615   3.5635   1.2032 -0.8103907 1.672346 
1 1 1    1   46   26 o   5.3844   0.7057   0.3348   0.0731   0.2445   0.1034   0.4254   0.1035   4.5080   1.1442   6.2608   0.8264 -1.752795 1.411428 
1 1 1    1   46   27 o   2.5228   0.7767   0.0135   0.0728   0.0227   0.0946  -0.0001   0.1143   2.4942   1.0665   2.5513   1.1296 -0.5710244E-01 1.553484 
1 1 1    1   46   28 o   2.7378   0.7777   0.0568   0.0665   0.0881   0.0911   0.0211   0.0974   2.9646   1.1210   2.5109   1.0782 0.4537535 1.555390 
1 1 1    1   46   29 o   2.5629   0.7390   0.0331   0.0621  -0.0153   0.0848   0.0889   0.0912   2.1530   0.9615   2.9728   1.1224 -0.8197885 1.477901 
1 1 1    1   46   30 o   2.2232   0.6681  -0.0058   0.0565   0.0618   0.0790  -0.0764   0.0807   2.6528   1.0334   1.7935   0.8469 0.8593004 1.336120 
1 1 1    1   46   31 o   3.2163   0.7178   0.1185   0.0527   0.0907   0.0770   0.1429   0.0723   2.9211   1.0414   3.5114   0.9882 -0.5903342 1.435639 
1 1 1    1   46   32 o   2.6041   0.6882   0.0622   0.0496   0.0896   0.0687   0.0323   0.0717   2.8758   0.9882   2.3323   0.9581 0.5435190 1.376409 
1 1 1    1   46   33 o   2.0228   0.6359  -0.0124   0.0515  -0.0163   0.0698  -0.0078   0.0765   1.9503   0.8715   2.0953   0.9263 -0.1450648 1.271864 
1 1 1    1   46   34 o   2.3868   0.6528   0.0372   0.0488   0.0865   0.0652  -0.0257   0.0737   2.8262   0.9627   1.9474   0.8819 0.8787189 1.305569 
1 1 1    1   46   35 o   2.3842   0.6484   0.0488   0.0436   0.0479   0.0605   0.0497   0.0631   2.3627   0.9075   2.4058   0.9264 -0.4304338E-01 1.296834 
1 1 1    1   46   36 o   2.3138   0.6231   0.0395   0.0418   0.0066   0.0575   0.0763   0.0608   1.9404   0.8309   2.6872   0.9287 -0.7467730 1.246159 
1 1 1    1   47    0 o   10.455   0.4285   1.1287   0.1258   1.1287   0.1258   1.1287   0.1258   10.455   0.6060   10.455   0.6060 0.000000 0.000000 
1 1 1    1   47    1 o   3.2355   0.8919   0.0812   0.0908  -0.0225   0.1273   0.1888   0.1296   2.5623   1.1597   3.9087   1.3554 -1.346373 1.783847 
1 1 1    1   47    2 o   3.5313   0.9405   0.1402   0.0908   0.1595   0.1287   0.1210   0.1281   3.6756   1.3433   3.3870   1.3167 0.2885544 1.880950 
1 1 1    1   47    3 o   3.0603   0.8856   0.0567   0.0911   0.1475   0.1308  -0.0290   0.1270   3.5890   1.3467   2.5316   1.1503 1.057382 1.771110 
1 1 1    1   47    4 o   6.6812   0.6613   0.4951   0.0883   0.4985   0.1238   0.4917   0.1260   6.7129   0.9224   6.6495   0.9477 0.6343651E-01 1.322505 
1 1 1    1   47    5 o   3.3536   0.9199   0.1125   0.0898   0.0668   0.1246   0.1618   0.1295   3.0126   1.2526   3.6945   1.3474 -0.6819279 1.839749 
1 1 1    1   47    6 o   3.8422   0.9456   0.1800   0.0899   0.2101   0.1255   0.1482   0.1289   4.0942   1.3356   3.5902   1.3390 0.5040493 1.891281 
1 1 1    1   47    7 o   3.7949   0.9372   0.1748   0.0888   0.2069   0.1217   0.1383   0.1298   4.0721   1.3145   3.5178   1.3361 0.5542867 1.874314 
1 1 1    1   47    8 o   2.4990   0.7972  -0.0357   0.0867  -0.0984   0.1209   0.0306   0.1244   2.1978   1.0374   2.8001   1.2107 -0.6022511 1.594394 
1 1 1    1   47    9 o   3.3229   0.8699   0.1034   0.0837   0.0081   0.1179   0.2004   0.1189   2.6267   1.1570   4.0191   1.2992 -1.392371 1.739729 
1 1 1    1   47   10 f   3.5708   0.9144   0.1362   0.0877   0.2210   0.1292   0.0637   0.1195   4.1815   1.3546   2.9600   1.2287 1.221505 1.828801 
1 1 1    1   47   11 o   4.5780   0.9018   0.2611   0.0857   0.2444   0.1202   0.2785   0.1224   4.4231   1.2833   4.7329   1.2673 -0.3098030 1.803557 
1 1 1    1   47   12 o   3.0383   0.8906   0.0698   0.0887   0.0800   0.1280   0.0603   0.1229   3.1153   1.2801   2.9613   1.2387 0.1539569 1.781236 
1 1 1    1   47   13 o   2.4653   0.7942  -0.0366   0.0873  -0.0013   0.1153  -0.0840   0.1336   2.5543   1.1323   2.3763   1.1139 0.1780071 1.588381 
1 1 1    1   47   14 o   2.4497   0.7812  -0.0241   0.0817  -0.0463   0.1147  -0.0013   0.1162   2.3363   1.0721   2.5632   1.1365 -0.2268484 1.562382 
1 1 1    1   47   15 o   7.1008   0.5599   0.5425   0.0791   0.4705   0.1093   0.6215   0.1144   6.5816   0.8307   7.6200   0.7509 -1.038412 1.119758 
1 1 1    1   47   16 o   2.6952   0.8160   0.0312   0.0785   0.0275   0.1107   0.0349   0.1113   2.6704   1.1482   2.7201   1.1598 -0.4966974E-01 1.632068 
1 1 1    1   47   17 o   3.7307   0.8481   0.1650   0.0729   0.2062   0.1055   0.1273   0.1010   4.1098   1.2057   3.3516   1.1931 0.7581840 1.696201 
1 1 1    1   47   18 o   3.1032   0.8327   0.0964   0.0719   0.0700   0.1003   0.1244   0.1032   2.8738   1.1508   3.3326   1.2039 -0.4587915 1.665472 
1 1 1    1   47   19 o   2.8548   0.8132   0.0665   0.0714   0.0561   0.0996   0.0774   0.1023   2.7669   1.1318   2.9428   1.1679 -0.1758695 1.626351 
1 1 1    1   47   20 o   4.5052   0.7892   0.2436   0.0716   0.2923   0.1009   0.1941   0.1016   5.0108   1.0412   3.9996   1.1862 1.011213 1.578356 
1 1 1    1   47   21 o   6.1565   0.5463   0.4078   0.0671   0.4248   0.0938   0.3899   0.0962   6.3040   0.7436   6.0089   0.8006 0.2951927 1.092682 
1 1 1    1   47   22 o   2.8326   0.8103   0.0591   0.0724   0.0243   0.1001   0.0972   0.1048   2.5567   1.0954   3.1086   1.1945 -0.5519135 1.620675 
1 1 1    1   47   23 o   2.8602   0.8183   0.0660   0.0721   0.0663   0.1101   0.0657   0.0954   2.9132   1.1904   2.8072   1.1232 0.1059580 1.636637 
1 1 1    1   47   24 o   2.8608   0.7739   0.0709   0.0640   0.0268   0.0881   0.1200   0.0931   2.4584   1.0394   3.2633   1.1470 -0.8048859 1.547876 
1 1 1    1   47   25 o   2.3684   0.6969  -0.0000   0.0600  -0.0773   0.0829   0.0851   0.0870   1.8199   0.8590   2.9169   1.0976 -1.096997 1.393799 
1 1 1    1   47   26 o   2.9356   0.7774   0.0806   0.0618   0.0500   0.0810   0.1235   0.0958   2.5681   1.0317   3.3032   1.1632 -0.7350686 1.554822 
1 1 1    1   47   27 o   2.4684   0.7120   0.0358   0.0570   0.0685   0.0796   0.0013   0.0818   2.7178   1.0419   2.2191   0.9707 0.4986379 1.424038 
1 1 1    1   47   28 o   2.5067   0.7030   0.0413   0.0549  -0.0022   0.0773   0.0853   0.0779   2.1427   0.9406   2.8706   1.0451 -0.7278526 1.406017 
1 1 1    1   47   29 o   1.9850   0.6344  -0.0273   0.0542  -0.0441   0.0760  -0.0100   0.0772   1.8796   0.8667   2.0905   0.9266 -0.2108941 1.268771 
1 1 1    1   47   30 o   4.1758   0.5588   0.1978   0.0450   0.1015   0.0628   0.2989   0.0644   3.0040   0.9416   5.3477   0.6021 -2.343710 1.117651 
1 1 1    1   47   31 o   2.5458   0.6531   0.0621   0.0437   0.0398   0.0612   0.0854   0.0625   2.2887   0.9046   2.8030   0.9422 -0.5143187 1.306180 
1 1 1    1   47   32 o   3.0543   0.6345   0.1059   0.0416   0.1196   0.0570   0.0901   0.0610   3.2512   0.8619   2.8573   0.9315 0.3939943 1.269063 
1 1 1    1   47   33 o   3.2866   0.5967   0.1231   0.0392   0.1309   0.0508   0.1117   0.0615   3.4365   0.7591   3.1368   0.9210 0.2996597 1.193471 
1 1 1    1   48    0 o   3.4408   1.0634   0.1876   0.1069   0.1876   0.1069   0.1876   0.1069   3.4408   1.5039   3.4408   1.5039 0.000000 0.000000 
1 1 1    1   48    1 o   3.7633   0.8572   0.1697   0.0743   0.1366   0.1043   0.2039   0.1058   3.4414   1.2140   4.0852   1.2105 -0.6438267 1.714363 
1 1 1    1   48    2 o   2.9588   0.8358   0.0761   0.0750   0.0915   0.1062   0.0608   0.1059   3.0712   1.1978   2.8463   1.1660 0.2248991 1.671604 
1 1 1    1   48    3 o   3.6641   0.8668   0.1603   0.0747   0.1497   0.1045   0.1715   0.1069   3.5619   1.2188   3.7663   1.2328 -0.2043946 1.733568 
1 1 1    1   48    4 o   3.9296   0.8696   0.1875   0.0761   0.2116   0.1105   0.1658   0.1050   4.1461   1.2382   3.7132   1.2214 0.4329262 1.739276 
1 1 1    1   48    5 o   3.9265   0.8648   0.1881   0.0751   0.1863   0.1046   0.1900   0.1079   3.9118   1.2123   3.9413   1.2336 -0.2954197E-01 1.729579 
1 1 1    1   48    6 o   6.5799   0.5722   0.4718   0.0743   0.5514   0.1046   0.3908   0.1055   7.1920   0.7271   5.9678   0.8837 1.224172 1.144369 
1 1 1    1   48    7 o   2.9781   0.8322   0.0778   0.0749   0.1128   0.1029   0.0384   0.1093   3.2312   1.1982   2.7249   1.1552 0.5063355 1.664389 
1 1 1    1   48    8 o   3.3791   0.8520   0.1264   0.0738   0.0893   0.1021   0.1672   0.1070   3.0321   1.1760   3.7261   1.2330 -0.6940093 1.703942 
1 1 1    1   48    9 o   2.6456   0.7720   0.0155   0.0729   0.1118   0.1038  -0.0780   0.1023   3.2266   1.2020   2.0646   0.9690 1.162072 1.543986 
1 1 1    1   48   10 o   3.1732   0.8399   0.1065   0.0718   0.1073   0.1011   0.1058   0.1021   3.1775   1.1855   3.1690   1.1900 0.8512735E-02 1.679771 
1 1 1    1   48   11 o   2.7069   0.7949   0.0470   0.0708   0.0518   0.0986   0.0418   0.1018   2.7287   1.1228   2.6851   1.1254 0.4356074E-01 1.589721 
1 1 1    1   48   12 o   6.7379   0.5052   0.4829   0.0681   0.4718   0.0961   0.4941   0.0964   6.6555   0.7223   6.8203   0.7066 -0.1648531 1.010429 
1 1 1    1   48   13 o   3.1856   0.8298   0.1088   0.0703   0.1289   0.0981   0.0876   0.1009   3.3586   1.1780   3.0126   1.1691 0.3459640 1.659634 
1 1 1    1   48   14 o   2.7523   0.8006   0.0494   0.0721   0.0139   0.1025   0.0841   0.1013   2.5170   1.0940   2.9876   1.1691 -0.4706421 1.601139 
1 1 1    1   48   15 o   3.1737   0.8462   0.1056   0.0732   0.1070   0.1034   0.1042   0.1038   3.1848   1.1970   3.1625   1.1964 0.2231741E-01 1.692376 
1 1 1    1   48   16 o   2.4157   0.7758  -0.0305   0.0811  -0.0379   0.1082  -0.0210   0.1226   2.3056   1.0514   2.5259   1.1409 -0.2203670 1.551524 
1 1 1    1   48   17 o   3.2510   0.8398   0.1127   0.0740   0.1585   0.1007   0.0591   0.1090   3.6445   1.1965   2.8575   1.1787 0.7870302 1.679577 
1 1 1    1   48   18 o   3.4393   0.8688   0.1331   0.0803   0.1883   0.1057   0.0577   0.1235   3.9295   1.2193   2.9490   1.2379 0.9805701 1.737598 
1 1 1    1   48   19 o   3.4542   0.8277   0.1390   0.0682   0.1417   0.0970   0.1364   0.0958   3.4804   1.1741   3.4279   1.1669 0.5243897E-01 1.655313 
1 1 1    1   48   20 o   2.4006   0.7405   0.0075   0.0670   0.0111   0.0946   0.0039   0.0948   2.4205   1.0513   2.3806   1.0433 0.3996563E-01 1.481062 
1 1 1    1   48   21 o   2.3793   0.7056   0.0241   0.0573   0.0494   0.0809  -0.0015   0.0812   2.5633   1.0308   2.1952   0.9639 0.3680444 1.411206 
1 1 1    1   48   22 o   2.8957   0.7248   0.0834   0.0533   0.1262   0.0807   0.0502   0.0711   3.3090   1.0707   2.4823   0.9770 0.8266110 1.449504 
1 1 1    1   48   23 o   2.5591   0.6861   0.0584   0.0491   0.0371   0.0696   0.0796   0.0694   2.3504   0.9516   2.7678   0.9886 -0.4173653 1.372144 
1 1 1    1   48   24 o   2.6666   0.6878   0.0709   0.0478   0.0621   0.0674   0.0799   0.0680   2.5701   0.9661   2.7631   0.9793 -0.1930468 1.375591 
1 1 1    1   48   25 o   3.5501   0.6694   0.1460   0.0487   0.1633   0.0669   0.1263   0.0712   3.7888   0.8956   3.3114   0.9950 0.4774091 1.338747 
1 1 1    1   48   26 o   3.7876   0.5939   0.1617   0.0439   0.1845   0.0620   0.1386   0.0623   4.0850   0.7875   3.4902   0.8891 0.5948303 1.187752 
1 1 1    1   48   27 o   1.7359   0.5572  -0.0393   0.0439   0.0065   0.0620  -0.0851   0.0621   2.0023   0.8601   1.4696   0.7085 0.5327479 1.114373 
1 1 1    1   48   28 o   2.6368   0.6295   0.0724   0.0400   0.0517   0.0555   0.0947   0.0578   2.3627   0.8792   2.9109   0.9011 -0.5482435 1.258951 
1 1 1    1   48   29 o   1.7742   0.5627  -0.0197   0.0418  -0.0024   0.0579  -0.0386   0.0605   1.8752   0.8187   1.6731   0.7721 0.2020708 1.125342 
1 1 1    1   49    0 o   1.2822   0.6534  -0.1328   0.1043  -0.1328   0.1043  -0.1328   0.1043   1.2822   0.9241   1.2822   0.9241 0.000000 0.000000 
1 1 1    1   49    1 o   3.1220   0.8356   0.1005   0.0718   0.1089   0.1015   0.0921   0.1015   3.1927   1.1886   3.0512   1.1749 0.1414809 1.671299 
1 1 1    1   49    2 o   3.1815   0.7853   0.0852   0.0724   0.2043   0.1028  -0.0320   0.1020   4.0984   1.1860   2.2646   1.0295 1.833779 1.570537 
1 1 1    1   49    3 o   3.9616   0.8335   0.1888   0.0718   0.1524   0.0997   0.2279   0.1035   3.5854   1.1904   4.3378   1.1668 -0.7523873 1.666901 
1 1 1    1   49    4 o   5.8840   0.6334   0.3854   0.0720   0.4445   0.1024   0.3276   0.1014   6.4167   0.7981   5.3513   0.9839 1.065377 1.266854 
1 1 1    1   49    5 o   2.7485   0.8017   0.0514   0.0715   0.0628   0.1034   0.0410   0.0990   2.8409   1.1559   2.6560   1.1113 0.1848528 1.603457 
1 1 1    1   49    6 o   7.2301   0.4588   0.5501   0.0663   0.5638   0.0943   0.5368   0.0933   7.3216   0.6440   7.1387   0.6537 0.1828551 0.9176452 
1 1 1    1   49    7 o   4.5191   0.7480   0.2406   0.0666   0.2101   0.0943   0.2710   0.0941   4.1953   1.1078   4.8430   1.0053 -0.6476898 1.495966 
1 1 1    1   49    8 o   2.5131   0.7655   0.0193   0.0698   0.0227   0.0970   0.0158   0.1006   2.5168   1.0782   2.5093   1.0870 0.7473946E-02 1.531027 
1 1 1    1   49    9 o   6.6886   0.4559   0.4655   0.0607   0.5332   0.0912   0.4118   0.0812   7.1225   0.6401   6.2548   0.6494 0.8677325 0.9118789 
1 1 1    1   49   10 o   2.6181   0.7511   0.0498   0.0613   0.0409   0.0865   0.0588   0.0869   2.5467   1.0505   2.6896   1.0737 -0.1428471 1.502123 
1 1 1    1   49   11 o   3.4618   0.7965   0.1402   0.0631   0.1384   0.0896   0.1420   0.0890   3.4429   1.1285   3.4807   1.1242 -0.3771710E-01 1.592921 
1 1 1    1   49   12 o   5.9345   0.5144   0.3773   0.0606   0.3942   0.0819   0.3569   0.0899   6.1093   0.6706   5.7597   0.7804 0.3496170 1.028898 
1 1 1    1   49   13 o   2.5165   0.7413   0.0354   0.0619   0.0439   0.0882   0.0270   0.0870   2.5837   1.0622   2.4493   1.0342 0.1344161 1.482506 
1 1 1    1   49   14 o   2.3795   0.7075   0.0190   0.0585   0.0579   0.0842  -0.0174   0.0814   2.6611   1.0584   2.0979   0.9393 0.5631716 1.415040 
1 1 1    1   49   15 o   3.0595   0.7500   0.1033   0.0561   0.1051   0.0770   0.1012   0.0818   3.0730   1.0462   3.0460   1.0748 0.2695012E-01 1.499921 
1 1 1    1   49   16 o   3.0861   0.6576   0.0874   0.0535   0.1968   0.0775  -0.0118   0.0739   4.1369   0.9556   2.0352   0.9037 2.101708 1.315255 
1 1 1    1   49   17 o   2.3148   0.6773   0.0249   0.0518  -0.0015   0.0713   0.0544   0.0755   2.0701   0.9061   2.5594   1.0071 -0.4892921 1.354693 
1 1 1    1   49   18 o   3.1522   0.6826   0.1115   0.0483   0.0796   0.0675   0.1450   0.0692   2.7576   0.9760   3.5467   0.9546 -0.7891111 1.365198 
1 1 1    1   49   19 o   2.1549   0.6459   0.0130   0.0487  -0.0060   0.0684   0.0327   0.0694   1.9997   0.8810   2.3101   0.9447 -0.3103721 1.291741 
1 1 1    1   49   20 o   3.2934   0.6483   0.1238   0.0472   0.1757   0.0656   0.0680   0.0680   3.9513   0.8549   2.6356   0.9749 1.315728 1.296662 
1 1 1    1   49   21 o   1.9756   0.6249  -0.0176   0.0506  -0.0043   0.0743  -0.0291   0.0690   2.0905   0.9198   1.8606   0.8461 0.2298769 1.249778 
1 1 1    1   49   22 o   2.0822   0.6304   0.0094   0.0468   0.0090   0.0659   0.0098   0.0665   2.0752   0.8890   2.0892   0.8940 -0.1403713E-01 1.260756 
1 1 1    1   49   23 o   2.7935   0.6599   0.0851   0.0433   0.0897   0.0581   0.0794   0.0650   2.8450   0.9071   2.7419   0.9588 0.1030793 1.319887 
1 1 1    1   49   24 o   1.9835   0.6085   0.0017   0.0447   0.0062   0.0625  -0.0030   0.0640   2.0077   0.8632   1.9594   0.8578 0.4836392E-01 1.216915 
1 1 1    1   50    0 o   2.5141   0.8742   0.1018   0.0735   0.1018   0.0735   0.1018   0.0735   2.5141   1.2364   2.5141   1.2364 0.000000 0.000000 
1 1 1    1   50    1 o   3.0404   0.7115   0.0985   0.0531   0.0514   0.0742   0.1476   0.0759   2.5218   0.9968   3.5591   1.0155 -1.037310 1.422909 
1 1 1    1   50    2 o   2.2672   0.6786   0.0189   0.0533   0.0279   0.0752   0.0099   0.0754   2.3344   0.9723   2.2000   0.9469 0.1344955 1.357155 
1 1 1    1   50    3 o   2.6778   0.7129   0.0685   0.0519   0.0712   0.0741   0.0659   0.0728   2.7086   1.0144   2.6470   1.0020 0.6154966E-01 1.425789 
1 1 1    1   50    4 o   2.4187   0.6793   0.0353   0.0518   0.0803   0.0733  -0.0097   0.0733   2.7960   1.0141   2.0414   0.9041 0.7546194 1.358608 
1 1 1    1   50    5 o   3.1104   0.7075   0.1069   0.0511   0.0754   0.0706   0.1416   0.0741   2.7299   0.9948   3.4910   1.0063 -0.7611499 1.415014 
1 1 1    1   50    6 o   2.2580   0.6736   0.0176   0.0526  -0.0036   0.0737   0.0397   0.0752   2.0875   0.9173   2.4284   0.9868 -0.3409147 1.347293 
1 1 1    1   50    7 o   2.9807   0.6982   0.0930   0.0524   0.1470   0.0734   0.0371   0.0747   3.5586   0.9937   2.4027   0.9811 1.155889 1.396408 
1 1 1    1   50    8 o   2.3422   0.6818   0.0321   0.0515   0.0332   0.0725   0.0310   0.0731   2.3483   0.9638   2.3360   0.9646 0.1224089E-01 1.363647 
1 1 1    1   50    9 o   2.8270   0.7245   0.0825   0.0530   0.0737   0.0754   0.0910   0.0744   2.7417   1.0239   2.9122   1.0254 -0.1704953 1.449097 
1 1 1    1   50   10 f   1.9309   0.6133  -0.0208   0.0497  -0.0111   0.0702  -0.0305   0.0703   1.9903   0.8827   1.8716   0.8518 0.1187098 1.226697 
1 1 1    1   50   11 o   2.2185   0.6542   0.0233   0.0483   0.0272   0.0667   0.0190   0.0699   2.2336   0.9219   2.2034   0.9285 0.3015804E-01 1.308400 
1 1 1    1   50   12 o   2.4512   0.6509   0.0454   0.0478   0.0948   0.0644  -0.0148   0.0712   2.9233   0.9570   1.9790   0.8824 0.9442555 1.301741 
1 1 1    1   50   13 o   2.0539   0.6146   0.0031   0.0457  -0.0375   0.0645   0.0438   0.0646   1.7448   0.8022   2.3629   0.9313 -0.6181086 1.229167 
1 1 1    1   50   14 o   1.9154   0.5941  -0.0137   0.0452  -0.0511   0.0638   0.0240   0.0639   1.6571   0.7755   2.1738   0.9003 -0.5167317 1.188255 
1 1 1    1   50   15 o   3.3808   0.6132   0.1295   0.0416   0.1285   0.0579   0.1305   0.0599   3.3709   0.8570   3.3908   0.8771 -0.1989412E-01 1.226312 
1 1 1    1   50   16 o   1.9828   0.5998   0.0077   0.0423   0.0094   0.0599   0.0061   0.0598   1.9967   0.8511   1.9689   0.8453 0.2776825E-01 1.199543 
1 1 1    1   50   17 o   2.3207   0.6166   0.0427   0.0414   0.0778   0.0568   0.0030   0.0605   2.6877   0.8986   1.9537   0.8445 0.7339820 1.233148 
1 1 1    1   50   18 o   2.7263   0.6161   0.0805   0.0392   0.1057   0.0543   0.0533   0.0565   3.0632   0.8547   2.3894   0.8877 0.6737900 1.232296 
1 1 1    1   51    0 o   1.7912   0.7439   0.0444   0.0625   0.0444   0.0625   0.0444   0.0625   1.7912   1.0520   1.7912   1.0520 0.000000 0.000000 
1 1 1    1   51    1 o   2.5679   0.6554   0.0657   0.0434   0.0762   0.0610   0.0550   0.0616   2.6858   0.9302   2.4500   0.9235 0.2358427 1.310745 
1 1 1    1   51    2 o   2.3397   0.6436   0.0335   0.0463  -0.0115   0.0644   0.0815   0.0666   1.9055   0.8453   2.7740   0.9708 -0.8685421 1.287217 
1 1 1    1   51    3 o   2.9528   0.6706   0.0972   0.0452   0.1089   0.0631   0.0850   0.0646   3.0990   0.9384   2.8067   0.9583 0.2922671 1.341226 
1 1 1    1   51    4 f   2.9429   0.6568   0.0967   0.0436   0.1111   0.0609   0.0814   0.0625   3.1298   0.9150   2.7561   0.9424 0.3737106 1.313526 
1 1 1    1   51    5 o   3.1888   0.6428   0.1152   0.0432   0.1006   0.0599   0.1309   0.0622   2.9903   0.9161   3.3874   0.9019 -0.3970985 1.285529 
1 1 1    1   51    6 o   2.6323   0.6586   0.0705   0.0435   0.0576   0.0601   0.0848   0.0631   2.4662   0.9154   2.7984   0.9471 -0.3321748 1.317142 
1 1 1    1   51    7 o   2.0516   0.6136   0.0091   0.0442  -0.0138   0.0613   0.0339   0.0638   1.8425   0.8203   2.2606   0.9128 -0.4181615 1.227208 
1 1 1    1   51    8 f   1.8975   0.6022  -0.0193   0.0476  -0.0340   0.0722  -0.0080   0.0634   1.8792   0.8574   1.9158   0.8457 -0.3651547E-01 1.204325 
1 1 1    2    1    0 o  1122.41   5.4365 12604.21  172.570 12604.21  172.570 12604.21  172.570  1122.41   7.6883  1122.41   7.6883 0.000000 0.000000 
1 1 1    2    1    1 o  347.335   1.9955  1206.44   13.777  1207.30   20.665  1205.76   18.483  347.443   2.9738  347.226   2.6616 0.2174683 3.990961 
1 1 1    2    1    2 o  523.076   2.5492  2730.22   26.611  2827.86   39.188  2646.66   36.250  531.734   3.6849  514.419   3.5234 17.31445 5.098358 
1 1 1    2    1    3 o  933.247   4.5221  8713.60   84.405  8715.62  119.431  8711.59  119.301  933.355   6.3979  933.139   6.3925 0.2154541 9.044192 
1 1 1    2    1    4 o  241.373   1.5015  581.914   7.2412  598.049   10.528  567.429   9.9753  244.544   2.1526  238.202   2.0939 6.342285 3.003016 
1 1 1    2    1    5 f  482.061   2.4095  2321.32   23.168  2287.61   31.526  2360.91   34.162  478.262   3.2958  485.860   3.5156 -7.598541 4.818925 
1 1 1    2    1    6 o  677.398   3.5266  4588.03   47.693  4560.46   65.428  4619.29   69.666  675.232   4.8448  679.563   5.1258 -4.331299 7.053120 
1 1 1    2    1    7 o  1135.31   5.8861 12899.61  133.541 12943.27  185.290 12852.41  192.635  1137.33   8.1459  1133.30   8.4989 4.030640 11.77225 
1 1 1    2    1    8 o  918.247   4.7694  8434.71   87.488  8425.71  120.803  8444.64  126.872  917.741   6.5816  918.753   6.9046 -1.012451 9.538861 
1 1 1    2    1    9 o  933.726   4.9618  8721.75   92.657  8753.51  131.606  8690.54  130.473  935.411   7.0347  932.041   6.9993 3.369080 9.923581 
1 1 1    2    1   10 o  842.456   4.8686  7102.37   81.954  7158.80  113.709  7041.36  118.223  845.948   6.7208  838.966   7.0458 6.982117 9.737168 
1 1 1    2    1   11 o  720.469   3.8395  5191.85   55.324  5180.75   78.006  5203.09   78.477  719.695   5.4194  721.244   5.4404 -1.549316 7.678999 
1 1 1    2    1   12 o  221.542   1.2596  490.833   5.5701  491.012   7.6421  490.630   8.1358  221.585   1.7244  221.499   1.8365 0.8656311E-01 2.519207 
1 1 1    2    1   13 o  473.096   2.6477  2241.05   24.790  2256.86   32.836  2220.09   37.805  475.043   3.4561  471.150   4.0120 3.893158 5.295323 
1 1 1    2    1   14 o  1135.08   5.8893 12889.87  133.509 12855.08  183.873 12928.67  194.169  1133.48   8.1110  1136.68   8.5410 -3.203979 11.77869 
1 1 1    2    1   15 o  853.934   4.2450  7293.25   72.398  7265.16   99.703  7324.58  105.298  852.203   5.8497  855.665   6.1530 -3.461243 8.489944 
1 1 1    2    1   16 o  708.789   3.5353  5019.15   49.979  4942.12   67.975  5109.79   73.738  702.885   4.8354  714.693   5.1587 -11.80719 7.070643 
1 1 1    2    1   17 o   86.477   1.1270   74.773   1.9483   71.489   2.7343   78.158   2.7767   84.549   1.6170   88.405   1.5704 -3.855827 2.254090 
1 1 1    2    1   18 o  448.398   2.2644  2011.47   20.292  2019.88   28.184  2002.43   29.239  449.373   3.1359  447.423   3.2674 1.950378 4.528792 
1 1 1    2    1   19 o  227.804   1.2429  519.035   5.6622  511.081   8.0126  526.969   8.0024  226.061   1.7722  229.548   1.7431 -3.487244 2.485783 
1 1 1    2    1   20 o  487.819   2.5195  2381.24   24.490  2372.73   36.194  2388.42   33.259  487.007   3.7160  488.631   3.4033 -1.623840 5.038980 
1 1 1    2    1   21 o  294.838   1.6938  871.722   9.8276  856.404   15.263  882.570   12.844  292.615   2.6080  297.061   2.1619 -4.445770 3.387573 
1 1 1    2    1   22 o  600.594   3.0092  3604.26   36.046  3669.25   53.192  3549.08   49.017  605.584   4.3918  595.604   4.1149 9.979736 6.018327 
1 1 1    2    1   23 o   89.088   1.2145   79.240   2.1619   74.743   2.9935   84.142   3.1256   86.451   1.7313   91.726   1.7038 -5.275269 2.429064 
1 1 1    2    1   24 o  212.518   1.1979  451.863   5.0880  457.612   7.0907  445.762   7.3050  213.913   1.6574  211.124   1.7300 2.788528 2.395813 
1 1 1    2    1   25 o  246.906   1.3384  609.435   6.5975  605.889   9.0539  613.451   9.6337  246.141   1.8392  247.671   1.9449 -1.530289 2.676764 
1 1 1    2    1   26 o  1325.52   6.7496 17588.82  178.023 17519.23  239.729 17674.38  265.810  1322.70   9.0621  1328.34   10.005 -5.644653 13.49922 
1 1 1    2    1   27 o  383.500   2.0473  1471.01   15.701  1501.60   22.230  1440.56   22.178  387.480   2.8686  379.521   2.9218 7.958893 4.094578 
1 1 1    2    1   28 o  116.787   1.0341  135.951   2.4017  140.423   3.6178  132.428   3.2114  118.498   1.5265  115.075   1.3954 3.422562 2.068160 
1 1 1    2    1   29 o  379.129   2.1889  1446.66   16.244  1392.18   25.508  1483.82   21.068  373.079   3.4186  385.178   2.7348 -12.09909 4.377872 
1 1 1    2    1   30 o  392.601   1.9554  1540.33   15.343  1573.35   22.208  1510.18   21.222  396.622   2.7997  388.580   2.7307 8.042480 3.910871 
1 1 1    2    1   31 o  340.829   1.7188  1160.09   11.701  1129.85   16.069  1194.21   17.071  336.110   2.3905  345.548   2.4702 -9.438599 3.437501 
1 1 1    2    1   32 o  367.968   1.8416  1353.76   13.549  1336.04   18.881  1372.57   19.454  365.487   2.5830  370.449   2.6257 -4.962219 3.683218 
1 1 1    2    1   33 o  107.478   1.2453  115.643   2.6213  114.940   4.1454  116.111   3.3837  107.205   1.9334  107.751   1.5701 -0.5465012 2.490666 
1 1 1    2    1   34 f  394.763   2.1632  1554.56   16.920  1589.31   25.876  1528.60   22.365  398.600   3.2458  390.927   2.8605 7.673492 4.326388 
1 1 1    2    1   35 o  292.062   1.5585  853.122   9.1032  850.449   12.822  855.839   12.926  291.601   2.1985  292.523   2.2095 -0.9222717 3.116935 
1 1 1    2    1   36 o  110.077   1.1656  121.369   2.5619  114.456   3.6473  128.101   3.5993  106.978   1.7047  113.176   1.5901 -6.198166 2.331224 
1 1 1    2    1   37 o  178.263   1.1696  318.129   4.1659  307.806   5.9596  327.994   5.8257  175.432   1.6986  181.095   1.6085 -5.662979 2.339283 
1 1 1    2    1   38 o   99.020   1.2204   98.034   2.3259   98.182   3.8559   97.950   2.9162   99.076   1.9459   98.964   1.4734 0.1126633 2.440781 
1 1 1    2    1   39 o  128.824   1.0309  166.037   2.6552  163.002   3.7814  168.989   3.7292  127.662   1.4810  129.986   1.4345 -2.324013 2.061812 
1 1 1    2    1   40 o  161.624   1.0990  261.262   3.5517  262.273   5.0815  260.297   4.9661  161.929   1.5691  161.319   1.5392 0.6102905 2.197989 
1 1 1    2    1   41 o  161.512   1.0505  260.831   3.3891  262.679   4.9244  259.168   4.6716  162.054   1.5194  160.969   1.4511 1.084793 2.100976 
1 1 1    2    1   42 o  220.305   1.2361  484.995   5.4331  478.125   7.4056  493.003   7.9954  218.620   1.6937  221.990   1.8009 -3.370071 2.472198 
1 1 1    2    1   43 o  303.868   1.6599  923.415   10.080  905.472   13.948  943.036   14.586  300.784   2.3186  306.953   2.3759 -6.169373 3.319715 
1 1 1    2    1   44 o  191.741   1.1056  367.798   4.2396  364.970   5.9764  370.663   6.0152  190.999   1.5645  192.483   1.5625 -1.483871 2.211145 
1 1 1    2    1   45 o  128.812   0.8429  165.490   2.1652  172.097   3.2096  159.973   2.9333  131.163   1.2235  126.461   1.1598 4.702362 1.685824 
1 1 1    2    1   46 o  153.573   0.8847  235.953   2.7172  233.759   3.8416  238.149   3.8439  152.858   1.2566  154.288   1.2457 -1.429337 1.769384 
1 1 1    2    1   47 o   51.280   0.8119   26.407   0.8279   25.244   1.2228   27.392   1.1249   50.232   1.2171   52.328   1.0749 -2.095642 1.623819 
1 1 1    2    1   48 o   49.124   0.7857   24.013   0.7677   25.326   1.1593   22.987   1.0245   50.313   1.1521   47.935   1.0686 2.377934 1.571373 
1 1 1    2    1   49 o   80.489   0.6438   64.236   1.0235   68.313   1.5968   61.393   1.3334   82.636   0.9662   78.342   0.8510 4.293533 1.287519 
1 1 1    2    1   50 o   24.665   1.2830   5.9205   0.6224   7.6883   0.9699   4.6831   0.8115   27.708   1.7502   21.623   1.8764 6.085184 2.565965 
1 1 1    2    1   51 o   87.388   0.6635   76.811   1.1480   73.245   1.7283   79.628   1.5357   85.559   1.0100   89.216   0.8607 -3.656982 1.326984 
1 1 1    2    1   52 o   87.496   0.6619   76.715   1.1526   75.366   1.7091   77.841   1.5610   86.787   0.9847   88.206   0.8848 -1.418228 1.323821 
1 1 1    2    1   53 o   49.790   0.7012   24.747   0.6968   25.714   1.0255   23.918   0.9497   50.690   1.0116   48.890   0.9713 1.800545 1.402360 
1 1 1    2    1   54 o   48.962   0.6527   24.100   0.6330   23.130   0.9532   24.866   0.8467   48.074   0.9914   49.850   0.8492 -1.776516 1.305384 
1 1 1    2    1   55 o   23.340   1.1276   5.5288   0.5198   4.8501   0.7656   6.1089   0.7079   21.989   1.7409   24.690   1.4335 -2.701145 2.255105 
1 1 1    2    1   56 o   94.543   0.6125   89.365   1.1555   90.859   1.6976   88.074   1.5774   95.276   0.8909   93.809   0.8408 1.466972 1.224954 
1 1 1    2    1   57 o   66.994   0.5460   44.887   0.7290   45.293   1.0797   44.546   0.9884   67.270   0.8025   66.718   0.7407 0.5525513 1.092090 
1 1 1    2    1   58 o   66.442   0.5349   44.129   0.7102   42.740   0.9807   45.660   1.0298   65.345   0.7504   67.539   0.7623 -2.194046 1.069703 
1 1 1    2    1   59 o   43.909   0.5559   19.299   0.4800   19.329   0.7510   19.278   0.6242   43.933   0.8547   43.884   0.7112 0.4896927E-01 1.111894 
1 1 1    2    1   60 o   8.3528   1.9598   0.6832   0.3738   0.5624   0.6418   0.7452   0.4599   8.2021   2.9990   8.5036   2.5239 -0.3015251 3.919663 
1 1 1    2    1   61 o   41.464   0.5056   17.332   0.4117   16.588   0.6387   17.861   0.5386   40.690   0.7848   42.237   0.6376 -1.546238 1.011154 
1 1 1    2    1   62 o   28.376   0.6015   8.1969   0.3244   7.6670   0.5429   8.4912   0.4045   27.638   0.9821   29.113   0.6948 -1.474531 1.202974 
1 1 1    2    1   63 o   56.010   0.4389   31.405   0.4895   31.699   0.7288   31.164   0.6608   56.243   0.6479   55.776   0.5923 0.4670486 0.8778684 
1 1 1    2    1   64 o   13.960   0.8955   2.0203   0.2403   1.7550   0.3826   2.1931   0.3088   13.161   1.4536   14.759   1.0463 -1.597797 1.791016 
1 1 1    2    1   65 o   15.803   0.8068   2.5242   0.2547   2.4916   0.3675   2.5544   0.3533   15.700   1.1705   15.905   1.1106 -0.2050743 1.613518 
1 1 1    2    1   66 o   21.214   0.4879   4.5177   0.2007   4.5357   0.3269   4.5068   0.2543   21.236   0.7697   21.192   0.5999 0.4408455E-01 0.9758415 
1 1 1    2    1   67 o   37.164   0.3062   13.867   0.2208   13.752   0.3579   13.938   0.2806   37.029   0.4833   37.300   0.3762 -0.2708282 0.6124282 
1 1 1    2    1   68 o   10.062   0.8690   1.0915   0.1587   0.8913   0.2768   1.1895   0.1937   9.2833   1.4907   10.840   0.8936 -1.556843 1.738008 
1 1 1    2    1   69 o   20.074   0.3911   4.0642   0.1464   4.0238   0.2583   4.0833   0.1776   19.979   0.6464   20.170   0.4404 -0.1904125 0.7821374 
1 1 1    2    1   70 o   24.797   0.2923   6.2570   0.1367   5.9250   0.2332   6.4309   0.1688   24.271   0.4803   25.324   0.3332 -1.052877 0.5845894 
1 1 1    2    1   71 o   5.2512   1.0937   0.3087   0.1204   0.2651   0.2076   0.3309   0.1478   5.0189   1.7177   5.4835   1.3541 -0.4645519 2.187301 
1 1 1    2    1   72 o   7.0443   0.8250   0.5213   0.1057   0.5624   0.1885   0.5025   0.1277   7.1237   1.3718   6.9650   0.9168 0.1587739 1.649973 
1 1 1    2    1   73 o   6.5052   0.8051   0.4608   0.0950   0.4533   0.1670   0.4644   0.1154   6.3275   1.3590   6.6829   0.8636 -0.3553529 1.610190 
1 1 1    2    1   74 o   2.9965   0.9113   0.0267   0.0900  -0.0061   0.1760   0.0383   0.1047   3.1960   1.4101   2.7971   1.1548 0.3989031 1.822654 
1 1 1    2    1   75 o   6.0497   0.7036   0.3832   0.0717   0.4379   0.1456   0.3657   0.0824   6.1696   1.2237   5.9298   0.6949 0.2397861 1.407207 
1 1 1    2    1   76 o   3.8158   0.8448   0.1601   0.0644   0.2014   0.1308   0.1469   0.0741   4.0565   1.3633   3.5751   0.9980 0.4813938 1.689539 
1 1 1    2    1   77 o   4.1839   0.7461   0.2107   0.0588   0.1874   0.1111   0.2198   0.0692   3.9112   1.2555   4.4566   0.8064 -0.5454116 1.492132 
1 1 1    2    1   78 o   3.0562   0.6792   0.0831   0.0483   0.1803   0.0820   0.0315   0.0598   3.9204   1.0315   2.1921   0.8840 1.728294 1.358498 
1 1 1    2    1   79 o   4.3921   0.4573   0.1918   0.0389   0.2522   0.0658   0.1593   0.0483   4.8855   0.6733   3.8987   0.6189 0.9867766 0.9145482 
1 1 1    2    1   80 o   5.6401   0.2755   0.3448   0.0268   0.2815   0.0508   0.3692   0.0315   5.2294   0.4856   6.0507   0.2603 -0.8213029 0.5509242 
1 1 1    2    1   81 o   4.4403   0.4718   0.2358   0.0330   0.1641   0.0643   0.2615   0.0385   3.8123   0.8638   5.0683   0.3799 -1.255926 0.9436410 
1 1 1    2    1   82 o   2.5571   0.6162   0.0612   0.0390   0.1042   0.0602   0.0300   0.0512   3.0384   0.9151   2.0758   0.8254 0.9626241 1.232327 
1 1 1    2    1   83 f   2.3056   0.6244   0.0449   0.0393   0.0495   0.0643   0.0422   0.0497   2.4147   0.9341   2.1966   0.8289 0.2181787 1.248821 
1 1 1    2    2    0 o  1481.43   7.1694 21962.18  300.376 21962.18  300.376 21962.18  300.376  1481.43   10.139  1481.43   10.139 0.000000 0.000000 
1 1 1    2    2    1 o  313.967   1.5710  984.867   9.8563  964.586   13.607  1007.26   14.297  310.569   2.1906  317.364   2.2524 -6.794739 3.141998 
1 1 1    2    2    2 o  134.372   1.0064  180.527   2.7043  178.706   3.7827  182.430   3.8677  133.679   1.4148  135.065   1.4318 -1.385773 2.012892 
1 1 1    2    2    3 o  312.300   1.6811  977.688   10.473  931.841   15.128  1019.90   14.515  305.251   2.4779  319.349   2.2726 -14.09848 3.362231 
1 1 1    2    2    4 o  688.102   3.3458  4735.95   46.044  4738.74   65.146  4733.16   65.087  688.305   4.7323  687.900   4.7309 0.4049683 6.691508 
1 1 1    2    2    5 o  800.503   3.8855  6409.16   62.199  6460.21   88.786  6359.95   87.162  803.632   5.5241  797.374   5.4655 6.258118 7.770930 
1 1 1    2    2    6 o  507.390   2.4832  2573.88   25.192  2608.02   36.164  2541.69   35.112  510.658   3.5409  504.123   3.4825 6.534607 4.966462 
1 1 1    2    2    7 o   89.406   1.0011   79.958   1.7880   79.478   2.5886   80.396   2.4727   89.150   1.4518   89.663   1.3789 -0.5129929 2.002269 
1 1 1    2    2    8 o  388.258   2.3834  1505.18   18.302  1491.61   24.101  1523.65   28.130  386.198   3.1203  390.319   3.6035 -4.120148 4.766703 
1 1 1    2    2    9 o  429.632   2.1649  1846.27   18.599  1877.06   26.232  1815.15   26.375  433.235   3.0274  426.029   3.0954 7.205505 4.329760 
1 1 1    2    2   10 o  888.352   4.6181  7894.84   81.968  7907.73  113.452  7880.77  118.557  889.117   6.3800  887.586   6.6786 1.530029 9.236284 
1 1 1    2    2   11 o  112.224   1.2741  125.946   2.8598  125.920   4.0409  125.972   4.0478  112.213   1.8006  112.236   1.8033 -0.2349091E-01 2.548289 
1 1 1    2    2   12 o  257.428   1.5981  662.919   8.2067  665.607   11.223  659.829   12.031  257.989   2.1751  256.866   2.3418 1.123016 3.196170 
1 1 1    2    2   13 f  343.872   2.0896  1180.27   14.092  1171.00   18.186  1194.19   22.292  342.189   2.6573  345.555   3.2256 -3.366150 4.179204 
1 1 1    2    2   14 o  833.501   4.3385  6951.16   72.276  6992.32  100.593  6907.24  103.915  836.058   6.0159  830.945   6.2528 5.113159 8.676906 
1 1 1    2    2   15 o  616.188   3.2246  3798.67   39.731  3861.19   55.929  3734.98   56.451  621.310   4.5009  611.067   4.6190 10.24292 6.449279 
1 1 1    2    2   16 f  718.930   3.5836  5171.05   51.482  5177.63   71.356  5163.90   74.351  719.413   4.9593  718.446   5.1744 0.9669800 7.167251 
1 1 1    2    2   17 o  385.842   1.9684  1488.47   15.164  1480.20   20.819  1497.82   22.131  384.703   2.7059  386.981   2.8595 -2.278595 3.936802 
1 1 1    2    2   18 o  275.373   1.4578  758.559   8.0203  762.161   11.106  754.632   11.595  276.057   2.0115  274.689   2.1105 1.368469 2.915573 
1 1 1    2    2   19 o  164.980   1.1453  272.268   3.7771  274.300   5.2674  270.117   5.4190  165.614   1.5903  164.346   1.6487 1.268112 2.290649 
1 1 1    2    2   20 o  551.935   3.1327  3046.89   34.569  3005.91   48.133  3090.54   49.679  548.107   4.3909  555.763   4.4695 -7.656311 6.265450 
1 1 1    2    2   21 o  358.154   2.4777  1280.92   16.942  1290.82   28.649  1275.60   21.008  359.198   3.9880  357.111   2.9414 2.086975 4.955379 
1 1 1    2    2   22 o  585.149   3.2041  3427.61   36.797  3416.75   57.859  3434.98   47.683  584.340   4.9508  585.959   4.0688 -1.618652 6.408224 
1 1 1    2    2   23 o  531.597   2.8660  2826.67   30.468  2852.31   43.459  2801.88   42.726  533.967   4.0694  529.227   4.0367 4.740173 5.731917 
1 1 1    2    2   24 o  240.821   1.6463  578.490   7.7867  587.963   12.275  572.112   10.072  242.464   2.5314  239.178   2.1056 3.285843 3.292675 
1 1 1    2    2   25 f   99.672   1.0101   98.970   1.9856   97.147   2.5889  101.576   3.0942   98.562   1.3133  100.783   1.5351 -2.221085 2.020241 
1 1 1    2    2   26 o  506.394   2.6138  2562.45   26.318  2542.41   35.295  2587.53   39.497  504.172   3.5003  508.615   3.8828 -4.442261 5.227629 
1 1 1    2    2   27 o  314.922   1.8212  994.032   11.369  1008.82   15.163  975.045   17.181  317.605   2.3871  312.238   2.7512 5.366821 3.642426 
1 1 1    2    2   28 o  517.877   2.6744  2674.88   27.463  2625.67   36.370  2740.17   41.889  512.358   3.5493  523.395   4.0017 -11.03741 5.348899 
1 1 1    2    2   29 o  189.167   1.0974  357.817   4.1512  355.801   5.8071  359.924   5.9363  188.623   1.5393  189.712   1.5646 -1.089737 2.194853 
1 1 1    2    2   30 o  369.423   1.9325  1361.79   14.247  1319.98   19.405  1410.68   20.985  363.288   2.6708  375.558   2.7939 -12.26990 3.865084 
1 1 1    2    2   31 o  297.964   1.6338  887.913   9.7262  888.562   14.083  887.321   13.449  298.067   2.3623  297.861   2.2576 0.2064209 3.267630 
1 1 1    2    2   32 o  482.669   2.4826  2329.56   23.957  2299.49   33.352  2361.62   34.435  479.453   3.4781  485.884   3.5435 -6.431061 4.965243 
1 1 1    2    2   33 o  125.308   1.5584  155.576   3.5925  160.768   6.5696  153.361   4.2909  126.783   2.5909  123.834   1.7325 2.948868 3.116773 
1 1 1    2    2   34 o  248.891   1.5681  619.887   7.8013  632.654   10.924  606.601   11.144  251.508   2.1718  246.274   2.2626 5.234482 3.136225 
1 1 1    2    2   35 o  333.641   1.8353  1113.40   12.246  1117.34   17.367  1109.51   17.271  334.227   2.5981  333.054   2.5929 1.172577 3.670543 
1 1 1    2    2   36 o  214.660   1.2733  460.838   5.4664  463.916   7.7551  457.798   7.7064  215.373   1.8004  213.948   1.8010 1.424973 2.546568 
1 1 1    2    2   37 o   96.690   1.0627   93.580   2.0526   91.609   2.9576   95.411   2.8510   95.707   1.5451   97.674   1.4595 -1.966599 2.125436 
1 1 1    2    2   38 o   17.638   3.5519   3.0141   1.4781   0.7204   2.1349   5.1255   2.0483   13.081   5.2801   22.194   4.7522 -9.113896 7.103753 
1 1 1    2    2   39 o  289.221   1.6061  834.169   9.2653  871.330   13.721  803.019   12.562  295.121   2.3246  283.321   2.2169 11.79916 3.212247 
1 1 1    2    2   40 f  145.550   1.0092  211.832   2.9353  213.251   4.2454  210.532   4.0628  146.016   1.4538  145.083   1.4002 0.9326172 2.018379 
1 1 1    2    2   41 o  127.506   0.8880  162.619   2.2644  163.869   3.1874  161.346   3.2175  128.001   1.2451  127.011   1.2666 0.9896622 1.776098 
1 1 1    2    2   42 f  258.093   1.3518  662.353   6.9217  636.133   9.1480  697.467   10.586  252.161   1.8139  264.025   2.0048 -11.86368 2.703595 
1 1 1    2    2   43 o  170.986   1.0105  292.205   3.4467  295.851   5.0755  289.085   4.6954  171.973   1.4757  169.999   1.3810 1.974045 2.021083 
1 1 1    2    2   44 o  215.975   1.1684  466.034   5.0400  478.620   7.3588  454.915   6.9170  218.715   1.6823  213.234   1.6219 5.480911 2.336807 
1 1 1    2    2   45 o   55.448   0.9885   30.634   1.0922   29.382   1.4716   32.168   1.6296   54.194   1.3577   56.703   1.4369 -2.509434 1.976907 
1 1 1    2    2   46 o  153.382   0.9114  235.409   2.7904  234.727   4.0712  236.014   3.8320  153.170   1.3290  153.594   1.2475 -0.4238892 1.822721 
1 1 1    2    2   47 o   98.083   0.7248   96.235   1.4216   96.287   2.0302   96.184   1.9913   98.109   1.0347   98.058   1.0154 0.5178070E-01 1.449682 
1 1 1    2    2   48 o   64.976   0.7001   42.261   0.9049   41.969   1.3493   42.500   1.2200   64.770   1.0416   65.182   0.9359 -0.4111938 1.400269 
1 1 1    2    2   49 o   73.087   0.6499   53.353   0.9452   54.252   1.4143   52.627   1.2707   73.642   0.9602   72.532   0.8760 1.109268 1.299769 
1 1 1    2    2   50 o   60.408   0.6597   36.474   0.7912   36.777   1.1955   36.237   1.0554   60.630   0.9859   60.186   0.8768 0.4441681 1.319371 
1 1 1    2    2   51 o  111.636   0.6824  124.273   1.5169  128.990   2.2699  120.467   2.0390  113.542   0.9996  109.731   0.9291 3.810974 1.364713 
1 1 1    2    2   52 o   44.473   0.7127   19.693   0.6318   20.983   0.9412   18.634   0.8524   45.792   1.0277   43.154   0.9877 2.637955 1.425341 
1 1 1    2    2   53 o   74.014   0.5798   54.803   0.8568   54.880   1.2479   54.735   1.1786   74.061   0.8425   73.966   0.7967 0.9543610E-01 1.159515 
1 1 1    2    2   54 o   38.354   0.7210   14.828   0.5475   13.874   0.8192   15.598   0.7360   37.229   1.1003   39.480   0.9321 -2.251270 1.442024 
1 1 1    2    2   55 o   70.077   0.6120   49.814   0.8388   45.617   1.3002   52.806   1.0978   67.508   0.9630   72.646   0.7556 -5.138542 1.224061 
1 1 1    2    2   56 o   35.859   0.6725   12.767   0.4771   13.558   0.7396   12.204   0.6243   36.800   1.0049   34.917   0.8940 1.882633 1.345022 
1 1 1    2    2   57 o   50.578   0.5331   25.672   0.5357   24.948   0.7986   26.264   0.7225   49.925   0.7998   51.231   0.7051 -1.305553 1.066204 
1 1 1    2    2   58 o   14.043   1.3347   1.9636   0.3679   2.0881   0.5865   1.8828   0.4725   14.400   2.0364   13.687   1.7260 0.7125092 2.669461 
1 1 1    2    2   59 o   7.1099   1.8194   0.4056   0.3548  -0.0675   0.6001   0.6597   0.4399   6.1496   2.6593   8.0701   2.4836 -1.920521 3.638705 
1 1 1    2    2   60 o   18.726   0.9959   3.6365   0.3431   3.2300   0.6021   3.8320   0.4175   17.906   1.6814   19.546   1.0680 -1.640398 1.991895 
1 1 1    2    2   61 o   10.667   1.6232   1.2143   0.3250   1.0615   0.5609   1.2915   0.3987   10.023   2.7263   11.310   1.7625 -1.287765 3.246417 
1 1 1    2    2   62 o   15.867   1.0100   2.5189   0.3011   2.5942   0.5286   2.4828   0.3664   16.020   1.6497   15.714   1.1658 0.3059187 2.020077 
1 1 1    2    2   63 o   18.104   0.8359   3.2263   0.2919   3.5772   0.4919   3.0355   0.3627   18.832   1.3060   17.375   1.0438 1.457359 1.671870 
1 1 1    2    2   64 o   24.371   0.5463   6.0185   0.2609   5.6630   0.4056   6.2693   0.3407   23.741   0.8543   25.001   0.6813 -1.259859 1.092682 
1 1 1    2    2   65 f   9.1795   1.2837   0.9792   0.2225   0.5237   0.3517   1.2834   0.2874   7.1038   2.2275   11.255   1.2768 -4.151335 2.567494 
1 1 1    2    2   66 o   21.303   0.4980   4.4903   0.2073   4.8823   0.3363   4.2500   0.2633   22.032   0.7632   20.574   0.6399 1.458637 0.9959571 
1 1 1    2    2   67 o   8.5037   1.0988   0.7397   0.1748   0.8239   0.2986   0.6958   0.2157   8.7577   1.7667   8.2496   1.3072 0.5081043 2.197680 
1 1 1    2    2   68 f   22.630   0.3941   5.2104   0.1674   4.9567   0.2886   5.3389   0.2055   22.190   0.6504   23.070   0.4453 -0.8801460 0.7881950 
1 1 1    2    2   69 o   16.003   0.5004   2.6287   0.1443   2.4861   0.2668   2.6877   0.1716   15.656   0.8521   16.350   0.5247 -0.6937752 1.000704 
1 1 1    2    2   70 o   6.1742   1.0980   0.4412   0.1344   0.2982   0.2469   0.5015   0.1602   5.3861   1.8705   6.9622   1.1504 -1.576115 2.195985 
1 1 1    2    2   71 o   13.846   0.4833   2.0139   0.1197   1.7929   0.2200   2.1067   0.1426   13.236   0.8311   14.455   0.4933 -1.218764 0.9665139 
1 1 1    2    2   72 o   13.795   0.4199   1.9389   0.1030   1.9172   0.1968   1.9471   0.1208   13.693   0.7185   13.897   0.4348 -0.2035484 0.8397844 
1 1 1    2    2   73 o   3.9562   0.9827   0.1658   0.0981   0.0613   0.1815   0.2089   0.1166   3.5835   1.5024   4.3288   1.2670 -0.7452533 1.965322 
1 1 1    2    2   74 o   13.171   0.3770   1.8673   0.0857   1.5601   0.1633   1.9841   0.1007   12.315   0.6631   14.027   0.3591 -1.712100 0.7540472 
1 1 1    2    2   75 o   9.0562   0.3907   0.7850   0.0570   0.9410   0.1311   0.7486   0.0633   9.5097   0.6894   8.6027   0.3680 0.9069338 0.7814655 
1 1 1    2    2   76 o   2.8451   0.8246   0.0563   0.0663   0.0752   0.1344   0.0502   0.0763   3.1488   1.3048   2.5415   1.0085 0.6073134 1.649104 
1 1 1    2    2   77 o   2.6466   0.7945   0.0070   0.0694   0.1068   0.1254  -0.0370   0.0833   3.2775   1.2954   2.0157   0.9202 1.261807 1.588984 
1 1 1    2    2   78 o   3.2267   0.7701   0.1138   0.0548   0.1261   0.1048   0.1091   0.0643   3.3523   1.2134   3.1011   0.9486 0.2512848 1.540133 
1 1 1    2    2   79 o   3.0412   0.7052   0.1064   0.0487   0.0699   0.0930   0.1202   0.0572   2.8231   1.1157   3.2592   0.8630 -0.4360905 1.410490 
1 1 1    2    2   80 o   3.0552   0.6513   0.1094   0.0423   0.0758   0.0804   0.1222   0.0498   2.7923   1.0543   3.3180   0.7650 -0.5256743 1.302562 
1 1 1    2    2   81 o   2.2454   0.6611   0.0195   0.0515  -0.0346   0.0831   0.0533   0.0657   2.0261   0.9233   2.4647   0.9463 -0.4385753 1.322114 
1 1 1    2    2   82 o   2.2844   0.6557   0.0347   0.0462  -0.0049   0.0842   0.0516   0.0552   2.2097   0.9752   2.3591   0.8769 -0.1493669 1.311423 
1 1 1    2    2   83 o   2.3434   0.6495   0.0364   0.0427   0.0724   0.0733   0.0179   0.0525   2.7154   1.0104   1.9714   0.8162 0.7440720 1.298902 
1 1 1    2    3    0 o   36.892   1.5754   13.759   1.6314   13.759   1.6314   13.759   1.6314   36.892   2.2279   36.892   2.2279 0.000000 0.000000 
1 1 1    2    3    1 o  818.432   3.9777  6699.77   65.103  6652.28   91.310  6748.86   92.850  815.484   5.5985  821.380   5.6521 -5.896057 7.955444 
1 1 1    2    3    2 o  620.199   3.0300  3847.00   37.582  3829.69   52.851  3864.71   53.452  618.788   4.2705  621.610   4.2995 -2.822388 6.059960 
1 1 1    2    3    3 o  695.093   3.3869  4832.22   47.080  4863.85   67.093  4801.53   66.082  697.334   4.8107  692.853   4.7688 4.480713 6.773805 
1 1 1    2    3    4 o  499.947   2.4559  2498.87   24.548  2532.76   35.257  2466.98   34.200  503.236   3.5030  496.658   3.4430 6.577393 4.911761 
1 1 1    2    3    5 o  773.836   3.7623  5988.82   58.219  6041.94   83.189  5937.83   81.505  777.197   5.3518  770.475   5.2893 6.722717 7.524532 
1 1 1    2    3    6 o  536.314   2.7492  2876.68   29.489  2883.54   41.797  2869.89   41.611  536.951   3.8921  535.678   3.8839 1.272827 5.498480 
1 1 1    2    3    7 o  1033.62   5.0131 10685.57  103.610 10573.07  144.719 10803.87  148.404  1028.04   7.0386  1039.20   7.1403 -11.15405 10.02625 
1 1 1    2    3    8 o  499.428   2.4555  2492.11   24.506  2548.92   35.557  2440.71   33.821  504.843   3.5216  494.012   3.4231 10.83093 4.911096 
1 1 1    2    3    9 o  528.058   2.5927  2788.69   27.381  2796.79   38.846  2780.70   38.601  528.819   3.6729  527.296   3.6602 1.523071 5.185318 
1 1 1    2    3   10 o  641.710   3.5707  4117.03   45.225  4108.41   59.314  4129.00   69.897  640.918   4.6272  642.502   5.4395 -1.584412 7.141377 
1 1 1    2    3   11 o  404.959   2.0145  1639.96   16.315  1647.25   23.176  1632.80   22.971  405.851   2.8553  404.067   2.8425 1.784180 4.028914 
1 1 1    2    3   12 o  304.002   2.1402  922.231   12.923  907.676   17.228  940.956   19.541  301.267   2.8593  306.738   3.1852 -5.470825 4.280330 
1 1 1    2    3   13 f  436.623   2.2159  1905.83   19.318  1894.24   26.527  1918.92   28.189  435.211   3.0476  438.035   3.2177 -2.823486 4.431840 
1 1 1    2    3   14 o  353.041   2.1559  1246.58   14.986  1246.94   19.546  1246.08   23.341  353.105   2.7678  352.977   3.3063 0.1280518 4.311870 
1 1 1    2    3   15 o  377.204   1.9329  1422.07   14.552  1409.16   19.913  1436.86   21.319  375.369   2.6524  379.038   2.8123 -3.669037 3.865766 
1 1 1    2    3   16 o  401.930   2.0526  1615.70   16.482  1614.75   22.776  1616.74   23.882  401.808   2.8342  402.053   2.9700 -0.2447815 4.105251 
1 1 1    2    3   17 o  306.328   1.6037  938.560   9.8141  940.029   13.565  936.947   14.217  306.580   2.2122  306.075   2.3224 0.5050049 3.207445 
1 1 1    2    3   18 o  365.774   1.8815  1337.37   13.736  1325.85   18.797  1350.56   20.122  364.088   2.5813  367.460   2.7380 -3.372437 3.762956 
1 1 1    2    3   19 o  255.964   1.6956  656.129   8.6090  648.580   12.996  662.032   11.492  254.648   2.5518  257.281   2.2334 -2.633148 3.391109 
1 1 1    2    3   20 o  578.170   2.9000  3345.15   33.516  3368.13   46.747  3320.84   48.080  580.219   4.0284  576.121   4.1727 4.097778 5.799947 
1 1 1    2    3   21 o  314.904   1.7268  991.409   10.859  999.013   15.819  984.632   14.934  316.044   2.5027  313.764   2.3798 2.280396 3.453515 
1 1 1    2    3   22 f  255.383   1.4435  652.325   7.3709  650.046   10.538  654.508   10.314  254.946   2.0667  255.820   2.0159 -0.8740692 2.887008 
1 1 1    2    3   23 o  190.518   1.2079  363.046   4.5184  363.260   5.8580  362.733   7.0994  190.589   1.5368  190.448   1.8639 0.1406555 2.415753 
1 1 1    2    3   24 o  723.304   3.7011  5231.73   53.277  5261.39   79.490  5207.54   71.787  725.146   5.4810  721.461   4.9751 3.684021 7.402214 
1 1 1    2    3   25 o  642.952   3.3019  4129.95   42.185  4088.36   56.402  4182.75   63.554  639.296   4.4113  646.608   4.9144 -7.312134 6.603811 
1 1 1    2    3   26 o   77.718   1.6019   61.778   2.3060   56.687   4.0384   64.241   2.8089   75.287   2.6820   80.149   1.7523 -4.861923 3.203716 
1 1 1    2    3   27 o  288.270   1.5557  831.073   8.9690  835.003   12.673  827.131   12.695  288.953   2.1929  287.587   2.2072 1.365387 3.111345 
1 1 1    2    3   28 o  425.341   3.2331  1806.18   26.384  1797.03   32.910  1822.64   44.143  423.859   3.8821  426.824   5.1711 -2.965302 6.466149 
1 1 1    2    3   29 o  250.848   1.7449  630.353   8.7251  615.491   12.786  643.304   11.936  248.075   2.5771  253.621   2.3531 -5.545929 3.489772 
1 1 1    2    3   30 o  295.017   1.9455  870.234   11.273  871.901   17.707  869.097   14.619  295.250   2.9986  294.784   2.4796 0.4655762 3.891036 
1 1 1    2    3   31 o  349.914   2.0462  1223.04   14.303  1193.23   19.669  1256.49   20.838  345.396   2.8472  354.431   2.9396 -9.034851 4.092420 
1 1 1    2    3   32 o  202.314   1.2504  409.305   5.0572  408.067   7.0390  410.626   7.2705  201.998   1.7423  202.630   1.7940 -0.6319580 2.500852 
1 1 1    2    3   33 o  275.395   1.5615  758.449   8.5988  754.526   12.033  762.544   12.293  274.668   2.1904  276.123   2.2260 -1.455078 3.122931 
1 1 1    2    3   34 o  340.591   1.8781  1159.75   12.789  1179.43   18.380  1141.28   17.806  343.390   2.6762  337.792   2.6357 5.598541 3.756178 
1 1 1    2    3   35 o  204.288   1.3181  415.861   5.3457  429.532   8.1238  405.421   7.0991  207.237   1.9600  201.339   1.7630 5.897690 2.636255 
1 1 1    2    3   36 o   61.481   1.4260   37.680   1.7489   36.161   2.3724   39.488   2.5884   60.129   1.9728   62.833   2.0597 -2.704842 2.852077 
1 1 1    2    3   37 o  524.600   2.6876  2750.08   28.160  2682.57   38.643  2826.53   41.119  517.752   3.7318  531.448   3.8686 -13.69641 5.375179 
1 1 1    2    3   38 o  170.316   1.2419  288.359   4.0465  296.161   6.8429  284.164   5.0178  172.072   1.9884  168.560   1.4884 3.512100 2.483772 
1 1 1    2    3   39 o  255.679   1.3794  653.862   7.0525  650.692   9.8718  657.166   10.079  255.047   1.9353  256.311   1.9662 -1.264206 2.758823 
1 1 1    2    3   40 o  158.609   1.0906  250.527   3.3935  257.193   5.3801  246.122   4.3731  160.350   1.6776  156.868   1.3939 3.482239 2.181134 
1 1 1    2    3   41 o  222.767   1.2766  495.841   5.6628  502.629   8.4388  490.281   7.6377  224.149   1.8824  221.386   1.7250 2.763107 2.553238 
1 1 1    2    3   42 o  194.108   1.1120  376.420   4.3074  383.946   6.3330  369.941   5.8758  195.909   1.6163  192.307   1.5277 3.602386 2.224046 
1 1 1    2    3   43 o  105.265   0.8833  110.774   1.8273  111.176   2.8657  110.497   2.3722  105.424   1.3591  105.107   1.1285 0.3174744 1.766518 
1 1 1    2    3   44 o  242.979   1.3507  590.730   6.5630  595.384   9.3786  586.264   9.1873  243.915   1.9225  242.042   1.8979 1.872955 2.701478 
1 1 1    2    3   45 o  154.868   0.9359  239.949   2.8988  239.702   4.1168  240.192   4.0826  154.789   1.3298  154.948   1.3174 -0.1587830 1.871879 
1 1 1    2    3   46 o  132.210   0.8368  174.650   2.2110  169.214   3.0569  180.612   3.2017  130.056   1.1752  134.365   1.1914 -4.308197 1.673529 
1 1 1    2    3   47 o   71.806   0.7046   51.584   1.0077   51.510   1.4935   51.646   1.3654   71.758   1.0406   71.854   0.9501 -0.9653473E-01 1.409105 
1 1 1    2    3   48 o  239.666   1.2584  574.913   6.0306  567.079   8.4207  583.161   8.6407  237.992   1.7691  241.340   1.7901 -3.347748 2.516823 
1 1 1    2    3   49 o  140.086   0.8087  195.968   2.2614  202.251   3.3222  190.542   3.0869  142.173   1.1684  137.999   1.1184 4.173325 1.617394 
1 1 1    2    3   50 o  175.125   0.9486  306.952   3.3225  305.226   4.6886  308.694   4.7090  174.630   1.3424  175.620   1.3407 -0.9892578 1.897258 
1 1 1    2    3   51 o   37.597   0.8304   14.232   0.6191   13.380   0.9212   14.934   0.8361   36.563   1.2598   38.631   1.0822 -2.068714 1.660791 
1 1 1    2    3   52 o   91.565   0.6108   83.524   1.1136   87.557   1.6688   80.286   1.4952   93.548   0.8920   89.582   0.8346 3.965462 1.221516 
1 1 1    2    3   53 o   72.517   0.5749   52.506   0.8311   53.885   1.2333   51.359   1.1249   73.387   0.8402   71.648   0.7850 1.738373 1.149889 
1 1 1    2    3   54 o   52.933   0.6007   27.726   0.6207   29.432   1.0056   26.676   0.7889   54.230   0.9272   51.636   0.7639 2.594318 1.201352 
1 1 1    2    3   55 o   14.087   1.5903   1.9588   0.4322   2.4374   0.6881   1.6468   0.5555   15.572   2.2093   12.603   2.2881 2.968980 3.180585 
1 1 1    2    3   56 o   31.114   0.7078   9.5237   0.4328   10.573   0.6922   8.8502   0.5545   32.494   1.0651   29.734   0.9325 2.760815 1.415635 
1 1 1    2    3   57 f   54.653   0.4915   30.020   0.5341   28.511   0.7876   31.303   0.7267   53.375   0.7378   55.932   0.6496 -2.557495 0.9830238 
1 1 1    2    3   58 o   33.406   0.6045   11.258   0.3953   10.746   0.6191   11.610   0.5137   32.756   0.9450   34.057   0.7542 -1.301517 1.209061 
1 1 1    2    3   59 o   40.179   0.5425   15.944   0.4154   16.879   0.7132   15.464   0.5109   41.051   0.8687   39.306   0.6499 1.745316 1.084944 
1 1 1    2    3   60 o   26.638   0.6639   7.4128   0.3370   5.9187   0.5318   8.4153   0.4356   24.289   1.0948   28.987   0.7514 -4.698126 1.327880 
1 1 1    2    3   61 o   30.130   0.5486   9.1644   0.3161   8.8565   0.5268   9.3376   0.3951   29.723   0.8861   30.537   0.6469 -0.8140564 1.097154 
1 1 1    2    3   62 o   13.503   1.1308   1.8179   0.3001   1.9742   0.4780   1.7162   0.3856   13.966   1.7115   13.041   1.4785 0.9246626 2.261667 
1 1 1    2    3   63 o   6.6844   1.5572   0.3865   0.2388   0.6466   0.3992   0.2415   0.2980   7.8752   2.3544   5.4936   2.0386 2.381574 3.114380 
1 1 1    2    3   64 o   47.751   0.3751   22.903   0.3552   22.380   0.5353   23.315   0.4749   47.256   0.5663   48.246   0.4921 -0.9897118 0.7502797 
1 1 1    2    3   65 o   43.353   0.3252   18.712   0.2766   19.410   0.4395   18.254   0.3560   44.011   0.4993   42.695   0.4169 1.316418 0.6504939 
1 1 1    2    3   66 o   28.358   0.3621   8.0874   0.2003   7.9529   0.3194   8.1744   0.2571   28.154   0.5673   28.561   0.4500 -0.4068985 0.7241277 
1 1 1    2    3   67 o   5.9930   1.2572   0.3377   0.1617   0.5622   0.2702   0.2124   0.2019   7.1979   1.8629   4.7881   1.6887 2.409851 2.514438 
1 1 1    2    3   68 o   5.3663   1.2482   0.2813   0.1492   0.3485   0.2541   0.2459   0.1844   5.8026   1.9003   4.9300   1.6188 0.8725600 2.496390 
1 1 1    2    3   69 o   26.020   0.2980   6.7988   0.1408   6.7846   0.2610   6.8047   0.1673   25.981   0.5022   26.059   0.3210 -0.7724380E-01 0.5959976 
1 1 1    2    3   70 o   10.515   0.6381   1.0892   0.1243   1.2400   0.2289   1.0262   0.1480   10.974   1.0427   10.056   0.7357 0.9179192 1.276156 
1 1 1    2    3   71 o   15.870   0.3785   2.6184   0.1076   2.3709   0.1985   2.7212   0.1280   15.286   0.6493   16.453   0.3889 -1.166655 0.7569085 
1 1 1    2    3   72 o   7.7668   0.7536   0.6760   0.0990   0.5613   0.1831   0.7234   0.1178   7.1206   1.3349   8.4131   0.6998 -1.292568 1.507180 
1 1 1    2    3   73 o   7.3550   0.6585   0.5530   0.0884   0.6025   0.1650   0.5331   0.1047   7.5136   1.0982   7.1964   0.7272 0.3172011 1.317090 
1 1 1    2    3   74 o   9.9556   0.4070   1.0085   0.0726   1.0236   0.1378   1.0027   0.0854   9.9591   0.6917   9.9521   0.4290 0.6962776E-02 0.8139575 
1 1 1    2    3   75 o   9.4223   0.3703   0.9644   0.0630   0.7676   0.1099   1.0610   0.0770   8.6078   0.6382   10.237   0.3760 -1.628983 0.7406660 
1 1 1    2    3   76 o   2.3119   0.7395  -0.0147   0.0669  -0.0712   0.1339   0.0041   0.0773   2.4352   1.1333   2.1887   0.9505 0.2465360 1.479082 
1 1 1    2    3   77 o   4.9616   0.7037   0.2798   0.0598   0.2816   0.1191   0.2792   0.0691   4.7819   1.2364   5.1414   0.6723 -0.3594975 1.407389 
1 1 1    2    3   78 o   2.6388   0.7351   0.0608   0.0548  -0.0021   0.1149   0.0794   0.0624   2.5464   1.1294   2.7312   0.9412 -0.1848466 1.470122 
1 1 1    2    3   79 o   3.2661   0.7251   0.1170   0.0471   0.1265   0.1005   0.1144   0.0533   3.3436   1.1903   3.1887   0.8284 0.1548729 1.450208 
1 1 1    2    3   80 o   3.6549   0.6555   0.1521   0.0441   0.1504   0.0864   0.1526   0.0513   3.5712   1.1010   3.7386   0.7119 -0.1674137 1.311084 
1 1 1    2    3   81 o   2.8306   0.6902   0.0880   0.0480   0.0494   0.0854   0.1058   0.0580   2.6004   1.0534   3.0609   0.8923 -0.4604955 1.380498 
1 1 1    2    3   82 o   4.4774   0.5524   0.2222   0.0401   0.2119   0.0831   0.2253   0.0458   4.2779   0.9902   4.6769   0.4902 -0.3989902 1.104870 
1 1 1    2    3   83 o   2.5005   0.6881   0.0375   0.0544  -0.0281   0.0780   0.0994   0.0758   1.9927   0.9044   3.0083   1.0373 -1.015580 1.376217 
1 1 1    2    4    0 o  672.638   3.2847  4525.51   62.485  4525.51   62.485  4525.51   62.485  672.638   4.6453  672.638   4.6453 0.000000 0.000000 
1 1 1    2    4    1 f  812.174   3.9505  6597.53   64.165  6553.52   90.041  6642.94   91.462  809.423   5.5620  814.925   5.6117 -5.501465 7.901072 
1 1 1    2    4    2 o  340.355   1.7219  1155.40   11.693  1201.41   17.256  1116.32   15.901  346.604   2.4893  334.105   2.3797 12.49902 3.443740 
1 1 1    2    4    3 o  905.763   4.3995  8206.50   79.695  8168.58  112.084  8245.27  113.339  903.648   6.2017  907.878   6.2420 -4.229614 8.799073 
1 1 1    2    4    4 o  757.137   3.6875  5733.18   55.832  5689.68   78.249  5778.30   79.688  754.212   5.1875  760.062   5.2422 -5.849243 7.375002 
1 1 1    2    4    5 o  395.331   2.8110  1560.93   22.198  1522.54   30.505  1604.14   32.365  390.172   3.9091  400.490   4.0406 -10.31793 5.622095 
1 1 1    2    4    6 o  489.652   2.4178  2397.74   23.677  2407.70   33.639  2387.95   33.331  490.660   3.4279  488.644   3.4105 2.016602 4.835539 
1 1 1    2    4    7 o  497.129   2.5086  2472.07   24.930  2455.96   35.758  2487.31   34.774  495.552   3.6079  498.706   3.4864 -3.154572 5.017174 
1 1 1    2    4    8 o  1308.11   6.3410 17119.85  165.875 16993.70  232.575 17250.44  236.645  1303.21   8.9232  1313.01   9.0115 -9.799927 12.68191 
1 1 1    2    4    9 o  981.716   4.7710  9640.92   93.675  9646.02  132.565  9635.83  132.387  981.976   6.7499  981.457   6.7444 0.5187378 9.541946 
1 1 1    2    4   10 o  899.620   4.3726  8094.19   78.662  8025.05  110.124  8166.23  112.400  895.700   6.1474  903.541   6.2200 -7.841064 8.745214 
1 1 1    2    4   11 f  546.968   2.6900  2991.90   29.426  3008.26   41.868  2975.94   41.365  548.445   3.8170  545.490   3.7916 2.954102 5.380071 
1 1 1    2    4   12 o  380.353   1.9122  1446.76   14.546  1443.77   20.519  1449.78   20.623  379.958   2.7002  380.747   2.7082 -0.7897034 3.824314 
1 1 1    2    4   13 o  364.443   1.8400  1328.20   13.411  1336.39   19.074  1320.20   18.860  365.554   2.6089  363.332   2.5955 2.221405 3.680049 
1 1 1    2    4   14 o  601.938   2.9521  3623.48   35.534  3658.90   50.807  3589.57   49.717  604.817   4.2002  599.060   4.1496 5.756165 5.904292 
1 1 1    2    4   15 o  109.055   1.2469  118.765   2.7063  117.246   3.6405  120.641   4.0462  108.277   1.6811  109.834   1.8420 -1.556114 2.493786 
1 1 1    2    4   16 o  255.883   1.4330  654.800   7.3007  654.553   9.8659  655.099   10.854  255.831   1.9282  255.935   2.1205 -0.1043854 2.866072 
1 1 1    2    4   17 o  299.649   1.5484  898.008   9.2794  896.338   13.083  899.698   13.163  299.369   2.1851  299.929   2.1944 -0.5604553 3.096805 
1 1 1    2    4   18 o  350.363   1.8716  1226.55   13.034  1238.90   19.596  1216.75   17.455  351.940   2.7841  348.787   2.5022 3.153229 3.743275 
1 1 1    2    4   19 o  141.389   1.3239  200.975   3.6747  194.258   5.7256  205.679   4.7918  139.368   2.0541  143.409   1.6707 -4.041351 2.647743 
1 1 1    2    4   20 o  249.667   1.3676  623.650   6.8249  632.185   9.5347  614.682   9.7734  251.420   1.8962  247.914   1.9711 3.505920 2.735106 
1 1 1    2    4   21 o  272.549   1.5621  743.302   8.4876  738.183   12.495  747.689   11.566  271.676   2.2995  273.423   2.1150 -1.746521 3.124250 
1 1 1    2    4   22 o  225.311   1.4889  507.136   6.7051  492.283   9.2792  523.365   9.6995  221.863   2.0912  228.760   2.1200 -6.896545 2.977859 
1 1 1    2    4   23 o  530.971   2.6148  2819.98   27.767  2834.75   39.451  2805.48   39.089  532.349   3.7054  529.594   3.6904 2.755066 5.229661 
1 1 1    2    4   24 o  289.237   1.5651  836.439   9.0505  828.907   12.609  844.443   12.998  287.895   2.1899  290.580   2.2366 -2.684845 3.130183 
1 1 1    2    4   25 o  675.538   3.9279  4567.34   53.013  4600.04   73.450  4531.79   76.594  678.071   5.4161  673.004   5.6904 5.066406 7.855892 
1 1 1    2    4   26 o  670.165   3.8001  4498.24   50.724  4550.16   68.899  4436.81   74.951  674.407   5.1081  665.924   5.6276 8.482971 7.600164 
1 1 1    2    4   27 o  711.106   3.8004  5057.79   54.035  5004.06   75.400  5114.53   77.477  707.227   5.3307  714.985   5.4181 -7.758728 7.600750 
1 1 1    2    4   28 o  244.401   1.5149  595.713   7.3119  587.172   9.5769  607.651   11.322  242.308   1.9762  246.494   2.2966 -4.186310 3.029783 
1 1 1    2    4   29 o  191.169   1.3407  365.499   5.1227  365.940   7.1190  365.026   7.3770  191.289   1.8608  191.049   1.9307 0.2394409 2.681420 
1 1 1    2    4   30 o  392.228   2.2015  1539.04   17.243  1543.48   23.752  1534.09   25.072  392.829   3.0231  391.627   3.2010 1.202057 4.402968 
1 1 1    2    4   31 o  220.052   1.4259  485.375   6.2016  491.672   8.1960  476.942   9.4852  221.727   1.8482  218.377   2.1718 3.350235 2.851743 
1 1 1    2    4   32 o   63.408   1.3009   40.343   1.6429   42.036   2.2539   38.424   2.3999   64.832   1.7382   61.984   1.9359 2.848022 2.601732 
1 1 1    2    4   33 o  242.398   1.3005  587.641   6.3046  589.942   8.8923  585.315   8.9400  242.875   1.8306  241.921   1.8477 0.9545288 2.601009 
1 1 1    2    4   34 o  391.489   1.9530  1533.01   15.292  1537.77   21.650  1528.28   21.602  392.096   2.7609  390.883   2.7632 1.212952 3.906082 
1 1 1    2    4   35 o  355.414   1.8286  1263.59   12.996  1239.79   18.364  1287.46   18.395  352.060   2.6081  358.767   2.5636 -6.706146 3.657107 
1 1 1    2    4   36 o  233.842   1.5205  548.551   7.0313  535.757   10.714  558.231   9.3189  231.436   2.3146  236.248   1.9723 -4.812393 3.040956 
1 1 1    2    4   37 o  308.822   1.6372  951.920   10.091  924.093   13.754  984.356   14.850  303.947   2.2626  313.697   2.3669 -9.750092 3.274374 
1 1 1    2    4   38 o  589.253   3.0076  3476.42   35.444  3465.95   49.933  3487.06   50.319  588.361   4.2434  590.146   4.2633 -1.785095 6.015150 
1 1 1    2    4   39 o  176.255   1.1597  310.498   4.0372  312.233   6.2271  309.239   5.3026  176.676   1.7623  175.834   1.5079 0.8424683 2.319323 
1 1 1    2    4   40 o  155.191   1.0687  240.688   3.2967  242.757   4.9550  239.044   4.4159  155.786   1.5903  154.594   1.4282 1.191986 2.137487 
1 1 1    2    4   41 o  189.647   1.1226  358.837   4.2484  346.794   5.7806  372.982   6.2647  186.197   1.5523  193.097   1.6222 -6.899689 2.245229 
1 1 1    2    4   42 o  298.772   1.6844  893.162   10.045  897.147   14.690  889.663   13.767  299.390   2.4534  298.154   2.3087 1.236115 3.368896 
1 1 1    2    4   43 o  107.332   0.8641  115.618   1.8480  109.519   2.6875  121.088   2.5453  104.637   1.2842  110.027   1.1567 -5.390503 1.728288 
1 1 1    2    4   44 o  189.372   1.1192  358.868   4.2355  357.237   6.1084  360.379   5.8780  188.955   1.6164  189.788   1.5486 -0.8332672 2.238442 
1 1 1    2    4   45 o  187.410   1.1070  349.863   4.1231  365.021   6.2433  338.139   5.4909  190.988   1.6345  183.832   1.4935 7.156570 2.214016 
1 1 1    2    4   46 o  112.632   0.7500  126.911   1.6893  125.054   2.3906  128.764   2.3875  111.809   1.0691  113.456   1.0522 -1.647163 1.499993 
1 1 1    2    4   47 o  163.598   0.9173  267.742   3.0010  264.373   4.2057  271.237   4.2835  162.550   1.2937  164.646   1.3008 -2.096115 1.834569 
1 1 1    2    4   48 o  119.437   0.8635  144.084   2.0026  136.887   3.2027  148.705   2.5662  116.955   1.3692  121.918   1.0524 -4.962692 1.726931 
1 1 1    2    4   49 o   57.697   0.6781   33.400   0.7800   31.656   1.1290   34.994   1.0789   56.251   1.0036   59.144   0.9121 -2.893719 1.356124 
1 1 1    2    4   50 o  120.219   0.6853  144.453   1.6460  147.668   2.3902  141.553   2.2702  121.489   0.9837  118.949   0.9543 2.540512 1.370504 
1 1 1    2    4   51 o   75.527   0.5648   57.073   0.8529   56.592   1.2154   57.539   1.1972   75.213   0.8080   75.841   0.7893 -0.6276550 1.129522 
1 1 1    2    4   52 o   52.564   0.5863   27.692   0.6151   26.706   0.8896   28.596   0.8514   51.665   0.8609   53.463   0.7962 -1.798092 1.172653 
1 1 1    2    4   53 o   96.910   0.5972   93.573   1.1538   98.711   1.7168   89.341   1.5582   99.324   0.8642   94.495   0.8245 4.828705 1.194448 
1 1 1    2    4   54 o  107.736   0.6131  116.042   1.3194  118.172   1.9234  114.149   1.8131  108.668   0.8850  106.805   0.8488 1.862762 1.226269 
1 1 1    2    4   55 o   63.070   0.5112   39.885   0.6434   38.066   0.9272   41.575   0.8936   61.678   0.7517   64.462   0.6931 -2.783260 1.022447 
1 1 1    2    4   56 o   39.887   0.5751   15.873   0.4526   16.220   0.7036   15.628   0.5911   40.255   0.8739   39.518   0.7478 0.7362823 1.150243 
1 1 1    2    4   57 o   69.461   0.4835   48.339   0.6708   45.661   0.9521   50.979   0.9452   67.547   0.7048   71.375   0.6621 -3.828484 0.9669930 
1 1 1    2    4   58 o   9.4284   1.8033   0.9573   0.3523   0.6855   0.5633   1.1320   0.4515   8.4629   2.8296   10.394   2.2363 -1.931142 3.606601 
1 1 1    2    4   59 o   66.276   0.5319   44.590   0.6651   42.105   1.1333   45.896   0.8214   64.833   0.8740   67.719   0.6064 -2.885933 1.063787 
1 1 1    2    4   60 o   7.9084   1.7585   0.6030   0.3033   0.7682   0.4953   0.5039   0.3837   8.6518   2.6300   7.1650   2.3351 1.486851 3.517029 
1 1 1    2    4   61 o   27.566   0.5819   7.9527   0.3039   6.3845   0.4869   8.9536   0.3890   25.229   0.9650   29.902   0.6505 -4.672607 1.163777 
1 1 1    2    4   62 o   46.050   0.4190   21.237   0.3858   21.626   0.5481   20.855   0.5433   46.469   0.5897   45.632   0.5953 0.8368950 0.8379348 
1 1 1    2    4   63 o   7.3147   1.5128   0.5568   0.2300   0.5526   0.3793   0.5592   0.2893   7.3525   2.3149   7.2769   1.9483 0.7558107E-01 3.025645 
1 1 1    2    4   64 o   10.340   1.2237   1.1352   0.2306   1.0328   0.3935   1.1887   0.2847   9.8414   2.0652   10.838   1.3133 -0.9961939 2.447413 
1 1 1    2    4   65 o   11.980   0.8098   1.4432   0.1857   1.4794   0.3133   1.4236   0.2306   12.077   1.2970   11.884   0.9701 0.1929398 1.619675 
1 1 1    2    4   66 o   9.5881   0.9679   0.9928   0.1669   0.8260   0.2816   1.0832   0.2073   8.8247   1.6567   10.352   1.0013 -1.526874 1.935784 
1 1 1    2    4   67 o   16.858   0.4736   2.7944   0.1525   3.0772   0.2626   2.6504   0.1874   17.474   0.7513   16.243   0.5767 1.231108 0.9471351 
1 1 1    2    4   68 o   17.036   0.4751   2.9501   0.1435   2.8685   0.2746   2.9808   0.1683   16.842   0.8151   17.230   0.4883 -0.3881931 0.9501694 
1 1 1    2    4   69 o   17.711   0.4105   3.2727   0.1253   2.9319   0.2448   3.3937   0.1459   17.031   0.7188   18.392   0.3966 -1.360661 0.8209791 
1 1 1    2    4   70 o   3.6282   1.0679   0.0575   0.1210   0.0014   0.2248   0.0804   0.1436   3.7522   1.6251   3.5043   1.3860 0.2479055 2.135883 
1 1 1    2    4   71 o   6.2820   0.9317   0.4167   0.1054   0.4521   0.1987   0.4029   0.1244   6.3279   1.5742   6.2362   0.9972 0.9165573E-01 1.863434 
1 1 1    2    4   72 o   14.448   0.3644   2.1893   0.0833   1.9875   0.1837   2.2416   0.0935   13.958   0.6582   14.938   0.3130 -0.9800701 0.7288410 
1 1 1    2    4   73 o   8.0345   0.6070   0.6782   0.0859   0.6605   0.1650   0.6848   0.1007   7.8823   1.0469   8.1867   0.6147 -0.3043880 1.214041 
1 1 1    2    4   74 o   8.7603   0.4757   0.8065   0.0762   0.7521   0.1365   0.8312   0.0919   8.4842   0.8042   9.0364   0.5084 -0.5522146 0.9514113 
1 1 1    2    4   75 o   4.0740   0.8896   0.1868   0.0750   0.2164   0.1375   0.1743   0.0895   4.2529   1.3980   3.8950   1.1006 0.3578370 1.779228 
1 1 1    2    4   76 o   6.0881   0.7678   0.4227   0.0753   0.4406   0.1595   0.4176   0.0854   5.8925   1.3769   6.2837   0.6798 -0.3912673 1.535579 
1 1 1    2    4   77 o   2.6465   0.7803   0.0357   0.0679   0.0756   0.1069   0.0088   0.0878   2.9579   1.1868   2.3350   1.0135 0.6229246 1.560682 
1 1 1    2    4   78 o   3.0384   0.8563   0.0711   0.0664   0.1334   0.1434   0.0541   0.0749   3.5253   1.3879   2.5514   1.0034 0.9739423 1.712625 
1 1 1    2    4   79 o   6.5745   0.4434   0.5346   0.0327   0.3559   0.0977   0.5571   0.0347   5.7104   0.8556   7.4386   0.2331 -1.728261 0.8868322 
1 1 1    2    4   80 f   4.0867   0.6950   0.1967   0.0550   0.1769   0.0911   0.2080   0.0689   3.8494   1.1175   4.3240   0.8265 -0.4745724 1.389942 
1 1 1    2    4   81 o   2.7409   0.7369   0.0549   0.0550   0.1237   0.0942   0.0195   0.0677   3.3017   1.1547   2.1801   0.9158 1.121639 1.473789 
1 1 1    2    4   82 o   3.2008   0.6745   0.1147   0.0426   0.1136   0.0866   0.1151   0.0489   3.1859   1.1078   3.2156   0.7699 -0.2969408E-01 1.349068 
1 1 1    2    4   83 o   2.9415   0.8223   0.0724   0.0686   0.0537   0.0845   0.1086   0.1175   2.6287   1.0547   3.2543   1.2618 -0.6256633 1.644564 
1 1 1    2    5    0 o  1018.72   5.4231 10382.17  156.240 10382.17  156.240 10382.17  156.240  1018.72   7.6694  1018.72   7.6694 0.000000 0.000000 
1 1 1    2    5    1 o  557.384   2.7429  3106.98   30.576  3091.23   42.979  3123.13   43.507  555.954   3.8653  558.815   3.8928 -2.860840 5.485846 
1 1 1    2    5    2 o  873.370   4.2513  7627.38   74.237  7531.85  103.460  7728.76  106.582  867.737   5.9615  879.002   6.0627 -11.26532 8.502666 
1 1 1    2    5    3 o  1106.20   5.3674 12237.56  118.705 12412.50  170.683 12073.68  165.199  1113.85   7.6618  1098.56   7.5189 15.29797 10.73487 
1 1 1    2    5    4 o  170.025   1.0809  289.107   3.6751  295.081   5.2032  283.158   5.1915  171.778   1.5145  168.271   1.5426 3.506241 2.161803 
1 1 1    2    5    5 o  895.765   4.3591  8025.25   78.085  7962.90  109.424  8089.94  111.461  892.222   6.1321  899.308   6.1970 -7.086182 8.718135 
1 1 1    2    5    6 f   67.961   2.4197   46.480   3.2683   50.213   4.5063   42.336   4.7472   70.859   3.1798   65.063   3.6482 5.795723 4.839478 
1 1 1    2    5    7 o  726.529   3.5472  5279.12   51.540  5306.92   73.339  5252.00   72.447  728.417   5.0342  724.640   4.9988 3.777649 7.094419 
1 1 1    2    5    8 o  562.337   2.7685  3162.58   31.136  3161.02   44.013  3164.16   44.053  562.197   3.9143  562.476   3.9160 -0.2790527 5.536906 
1 1 1    2    5    9 o  977.676   4.7524  9560.24   92.913  9476.85  130.063  9647.15  132.777  973.325   6.6814  982.027   6.7603 -8.702393 9.504890 
1 1 1    2    5   10 o  697.561   3.4108  4866.30   47.579  4902.37   67.869  4831.43   66.721  700.102   4.8471  695.020   4.7999 5.082642 6.821529 
1 1 1    2    5   11 o  489.064   2.5395  2392.09   24.840  2397.15   35.220  2387.09   35.038  489.578   3.5970  488.550   3.5859 1.028107 5.079093 
1 1 1    2    5   12 o  174.938   1.5485  306.382   5.4104  298.231   7.7928  313.968   7.5176  172.689   2.2563  177.187   2.1214 -4.498093 3.096948 
1 1 1    2    5   13 o  595.570   2.9267  3547.81   34.860  3538.55   49.137  3557.20   49.465  594.787   4.1306  596.352   4.1473 -1.564697 5.853344 
1 1 1    2    5   14 o  108.299   1.1395  117.399   2.4584  118.544   3.3408  116.048   3.6306  108.875   1.5342  107.723   1.6852 1.152718 2.278957 
1 1 1    2    5   15 o  563.155   2.7734  3170.98   31.222  3222.74   44.968  3122.80   43.385  567.588   3.9613  558.722   3.8826 8.865967 5.546723 
1 1 1    2    5   16 o  291.254   2.0108  847.979   11.706  834.375   16.239  862.699   16.891  288.824   2.8112  293.684   2.8758 -4.859802 4.021553 
1 1 1    2    5   17 o  605.560   2.9732  3668.61   36.006  3694.24   51.309  3643.74   50.541  607.643   4.2219  603.477   4.1875 4.165161 5.946400 
1 1 1    2    5   18 o  388.221   2.1979  1510.82   16.754  1490.35   26.234  1524.91   21.773  385.986   3.3984  390.456   2.7881 -4.470734 4.395722 
1 1 1    2    5   19 o  216.447   1.2242  468.530   5.2993  471.230   7.5074  465.849   7.4814  217.069   1.7293  215.826   1.7332 1.243011 2.448341 
1 1 1    2    5   20 o  248.088   1.5908  615.638   7.8907  612.421   11.289  618.711   11.033  247.454   2.2811  248.722   2.2180 -1.268478 3.181653 
1 1 1    2    5   21 o  202.682   1.8765  416.482   7.0191  396.161   12.498  425.846   8.4835  199.014   3.1399  206.350   2.0556 -7.335907 3.752928 
1 1 1    2    5   22 o  304.270   1.9280  926.003   11.730  928.683   16.448  923.228   16.734  304.719   2.6989  303.822   2.7539 0.8973694 3.855952 
1 1 1    2    5   23 o  355.175   1.9671  1261.59   13.972  1255.66   19.600  1267.71   19.923  354.328   2.7658  356.023   2.7979 -1.695343 3.934247 
1 1 1    2    5   24 o  210.102   1.6906  441.865   7.0612  437.803   10.558  445.153   9.4980  209.226   2.5231  210.977   2.2509 -1.751404 3.381247 
1 1 1    2    5   25 o  656.443   3.8214  4312.75   50.114  4345.02   69.373  4277.53   72.472  659.019   5.2633  653.866   5.5418 5.153503 7.642898 
1 1 1    2    5   26 o  171.312   1.2812  293.308   4.3884  285.927   6.1122  301.161   6.3044  169.089   1.8074  173.535   1.8165 -4.445999 2.562459 
1 1 1    2    5   27 o  373.699   2.1124  1397.14   15.781  1380.86   22.581  1412.69   22.064  371.569   3.0386  375.829   2.9354 -4.260406 4.224893 
1 1 1    2    5   28 o  357.802   1.9694  1280.38   14.092  1276.75   19.814  1284.09   20.047  357.290   2.7728  358.314   2.7974 -1.024567 3.938783 
1 1 1    2    5   29 f  751.680   4.1008  5646.26   60.247  5616.12   77.291  5692.94   96.178  749.185   5.1583  754.174   6.3764 -4.988647 8.201602 
1 1 1    2    5   30 o  353.702   1.7892  1250.93   12.653  1238.97   17.642  1263.59   18.158  351.962   2.5062  355.442   2.5543 -3.479126 3.578463 
1 1 1    2    5   31 o  611.045   2.9931  3734.96   36.574  3770.72   52.222  3700.54   51.238  613.914   4.2532  608.177   4.2124 5.737549 5.986173 
1 1 1    2    5   32 o  331.863   1.8331  1098.00   11.961  1082.69   15.498  1120.54   18.808  329.018   2.3552  334.708   2.8096 -5.690460 3.666158 
1 1 1    2    5   33 o  235.111   1.3746  552.671   6.4628  563.558   9.2344  542.218   9.0481  237.380   1.9451  232.842   1.9430 4.537872 2.749249 
1 1 1    2    5   34 o  242.300   1.4644  585.525   6.9299  594.791   11.107  579.618   8.8678  243.861   2.2773  240.738   1.8418 3.122971 2.928838 
1 1 1    2    5   35 o  181.939   1.3406  332.372   4.7782  324.453   7.5137  337.749   6.1914  180.109   2.0859  183.769   1.6846 -3.659195 2.681163 
1 1 1    2    5   36 o  247.714   1.5555  613.920   7.6067  612.794   11.735  614.737   9.9894  247.513   2.3706  247.914   2.0147 -0.4014893 3.111099 
1 1 1    2    5   37 o  110.751   1.6737  119.718   2.8851  127.474   6.7928  118.011   3.1869  112.875   3.0090  108.626   1.4669 4.248779 3.347492 
1 1 1    2    5   38 o  435.638   2.3512  1898.96   20.481  1879.96   28.606  1918.95   29.336  433.405   3.3002  437.870   3.3499 -4.465485 4.702431 
1 1 1    2    5   39 o  194.272   1.1371  377.630   4.4153  381.143   6.1511  373.895   6.3417  195.206   1.5755  193.339   1.6400 1.866776 2.274210 
1 1 1    2    5   40 o   95.324   0.8724   90.893   1.6605   91.078   2.2855   90.685   2.4166   95.428   1.1975   95.221   1.2689 0.2068863 1.744773 
1 1 1    2    5   41 o   42.627   1.5410   17.779   1.2874   16.309   1.6375   20.157   2.0831   40.374   2.0279   44.881   2.3208 -4.506916 3.081967 
1 1 1    2    5   42 o  255.453   1.4261  652.980   7.2858  655.765   10.308  650.200   10.299  255.998   2.0134  254.909   2.0201 1.089066 2.852114 
1 1 1    2    5   43 o   38.838   1.1912   15.167   0.9206   13.740   1.3231   16.506   1.2817   37.057   1.7852   40.618   1.5777 -3.561329 2.382441 
1 1 1    2    5   44 o  164.420   0.9792  270.244   3.2176  265.179   4.4510  275.789   4.6568  162.808   1.3669  166.032   1.4024 -3.223190 1.958378 
1 1 1    2    5   45 o  108.545   0.7411  117.785   1.6083  115.374   2.2375  120.362   2.3134  107.396   1.0417  109.693   1.0545 -2.296654 1.482243 
1 1 1    2    5   46 o  107.595   0.6949  115.804   1.4952  115.377   2.1230  116.225   2.1062  107.397   0.9884  107.792   0.9770 -0.3947067 1.389744 
1 1 1    2    5   47 o  115.834   0.7037  134.138   1.6293  136.503   2.3531  131.961   2.2581  116.814   1.0072  114.854   0.9830 1.959244 1.407393 
1 1 1    2    5   48 o   71.782   0.6608   51.482   0.9469   52.536   1.3874   50.564   1.2957   72.468   0.9572   71.096   0.9112 1.371971 1.321603 
1 1 1    2    5   49 o  102.136   0.6336  104.356   1.2943  103.076   1.8276  105.644   1.8332  101.507   0.9002  102.764   0.8919 -1.257004 1.267258 
1 1 1    2    5   50 f   60.672   0.5747   36.829   0.6970   35.436   0.9829   38.237   0.9886   59.518   0.8257   61.825   0.7995 -2.307819 1.149393 
1 1 1    2    5   51 o   38.079   0.6849   14.391   0.5195   16.008   0.7769   13.083   0.6986   39.999   0.9712   36.160   0.9660 3.838551 1.369784 
1 1 1    2    5   52 o   48.694   0.5714   23.755   0.5557   22.827   0.7969   24.633   0.7752   47.766   0.8342   49.621   0.7811 -1.855171 1.142789 
1 1 1    2    5   53 o   78.406   0.5319   61.510   0.8340   61.137   1.1882   61.872   1.1707   78.172   0.7600   78.641   0.7444 -0.4691162 1.063806 
1 1 1    2    5   54 o   66.085   0.4996   43.696   0.6599   43.641   0.9498   43.747   0.9175   66.044   0.7191   66.126   0.6938 -0.8182526E-01 0.9991959 
1 1 1    2    5   55 o   43.874   0.5295   19.316   0.4633   17.997   0.6637   20.569   0.6469   42.408   0.7826   45.340   0.7134 -2.932308 1.058941 
1 1 1    2    5   56 o   34.582   0.6117   11.874   0.4132   12.413   0.6663   11.537   0.5267   35.211   0.9461   33.952   0.7757 1.258873 1.223417 
1 1 1    2    5   57 f   44.957   0.4885   20.087   0.4324   20.997   0.6802   19.471   0.5601   45.802   0.7426   44.111   0.6349 1.691330 0.9769968 
1 1 1    2    5   58 o   14.462   1.2135   2.0918   0.3405   2.1489   0.5568   2.0578   0.4303   14.610   1.9057   14.315   1.5029 0.2950106 2.426997 
1 1 1    2    5   59 o   45.717   0.4432   21.002   0.4003   20.371   0.6112   21.476   0.5297   45.109   0.6775   46.325   0.5717 -1.215244 0.8864821 
1 1 1    2    5   60 f   17.855   0.8303   3.2534   0.2871   2.9734   0.4568   3.4363   0.3691   17.199   1.3279   18.510   0.9970 -1.311037 1.660534 
1 1 1    2    5   61 o   16.683   0.9767   2.8605   0.3190   3.2721   0.4320   2.3671   0.4730   18.044   1.1971   15.322   1.5436 2.722035 1.953448 
1 1 1    2    5   62 o   7.2231   1.4745   0.4372   0.2404   0.9296   0.3956   0.1488   0.3027   9.3597   2.1561   5.0864   2.0121 4.273311 2.949073 
1 1 1    2    5   63 o   30.791   0.3874   9.3364   0.2291   10.061   0.3882   8.9492   0.2838   31.685   0.6125   29.896   0.4746 1.789175 0.7748594 
1 1 1    2    5   64 o   17.921   0.5840   3.2283   0.2071   3.2248   0.3167   3.2309   0.2737   17.906   0.8843   17.936   0.7630 -0.3016853E-01 1.167979 
1 1 1    2    5   65 o   15.696   0.5665   2.4369   0.1722   2.6374   0.2861   2.3231   0.2155   16.184   0.8840   15.208   0.7086 0.9758701 1.132940 
1 1 1    2    5   66 o   12.873   0.6321   1.6857   0.1547   1.6286   0.2609   1.7166   0.1920   12.684   1.0284   13.061   0.7351 -0.3770208 1.264172 
1 1 1    2    5   67 o   21.753   0.3275   4.6429   0.1310   5.0080   0.2422   4.4920   0.1557   22.332   0.5422   21.174   0.3676 1.157696 0.6550599 
1 1 1    2    5   68 o   7.6791   0.9295   0.6364   0.1253   0.5735   0.2281   0.6636   0.1500   7.2738   1.6109   8.0844   0.9277 -0.8105240 1.858929 
1 1 1    2    5   69 o   21.426   0.2981   4.8187   0.0976   4.2858   0.2245   4.9426   0.1083   20.635   0.5441   22.217   0.2438 -1.582546 0.5962050 
1 1 1    2    5   70 o   6.1210   1.0269   0.4480   0.1156   0.2917   0.2329   0.4990   0.1331   5.2735   1.8183   6.9684   0.9549 -1.694929 2.053790 
1 1 1    2    5   71 o   6.7091   0.9349   0.5070   0.1112   0.4416   0.2049   0.5344   0.1325   6.2234   1.6276   7.1948   0.9206 -0.9714093 1.869900 
1 1 1    2    5   72 o   6.7062   0.8287   0.5410   0.0961   0.3552   0.1675   0.6321   0.1173   5.5678   1.4792   7.8446   0.7479 -2.276730 1.657476 
1 1 1    2    5   73 o   5.6571   0.7915   0.3950   0.0797   0.2410   0.1423   0.4653   0.0962   4.5946   1.4121   6.7195   0.7155 -2.124969 1.582990 
1 1 1    2    5   74 o   8.9035   0.3803   0.8048   0.0675   0.9005   0.0994   0.7231   0.0919   9.3940   0.5293   8.4129   0.5462 0.9810629 0.7605813 
1 1 1    2    5   75 o   8.5055   0.3663   0.7467   0.0470   0.7491   0.0518   0.7356   0.1122   8.6167   0.3007   8.3942   0.6681 0.2225189 0.7326440 
1 1 1    2    5   76 o   4.5602   0.9120   0.2446   0.0848   0.3363   0.1419   0.1937   0.1057   5.1380   1.3598   3.9824   1.2158 1.155512 1.824075 
1 1 1    2    5   77 o   2.6266   0.8225   0.0071   0.0825  -0.0349   0.1480   0.0261   0.0994   2.6911   1.2279   2.5621   1.0945 0.1290307 1.644928 
1 1 1    2    5   78 o   4.4332   0.7679   0.2308   0.0651   0.2380   0.1116   0.2271   0.0801   4.3998   1.2241   4.4667   0.9275 -0.6691217E-01 1.535804 
1 1 1    2    5   79 o   2.0324   0.6565  -0.0347   0.0589  -0.0440   0.0919  -0.0282   0.0768   2.0888   0.9589   1.9760   0.8970 0.1127763 1.313087 
1 1 1    2    5   80 o   4.7835   0.5487   0.2818   0.0449   0.1628   0.0748   0.3489   0.0562   3.7445   0.9858   5.8226   0.4824 -2.078161 1.097455 
1 1 1    2    5   81 f   5.9641   0.3232   0.3814   0.0319   0.3347   0.0654   0.3959   0.0366   5.6691   0.5768   6.2591   0.2920 -0.5900073 0.6464946 
1 1 1    2    5   82 o   1.9921   0.5872   0.0165   0.0390  -0.0097   0.0643   0.0318   0.0491   1.9161   0.8479   2.0680   0.8125 -0.1518993 1.174364 
1 1 1    2    6    0 o  902.493   4.3978  8147.29  112.248  8147.29  112.248  8147.29  112.248  902.493   6.2194  902.493   6.2194 0.000000 0.000000 
1 1 1    2    6    1 f  803.059   3.9169  6450.52   62.910  6445.23   88.880  6455.83   89.058  802.729   5.5361  803.388   5.5426 -0.6594238 7.833852 
1 1 1    2    6    2 f  981.151   4.7697  9628.79   93.586  9698.91  133.502  9561.05  131.229  984.661   6.7791  977.641   6.7115 7.019897 9.539416 
1 1 1    2    6    3 o  262.793   1.4222  690.519   7.4738  684.218   10.472  697.060   10.670  261.572   2.0017  264.015   2.0208 -2.443237 2.844324 
1 1 1    2    6    4 o  1303.38   6.3208 16991.62  164.708 17225.46  236.700 16772.09  229.340  1312.06   9.0201  1294.69   8.8569 17.36792 12.64152 
1 1 1    2    6    5 o  412.029   2.0779  1697.49   17.120  1713.74   24.472  1681.91   23.959  413.960   2.9558  410.098   2.9211 3.861755 4.155701 
1 1 1    2    6    6 o  365.328   1.8657  1334.10   13.626  1355.37   19.605  1314.21   18.953  368.144   2.6627  362.511   2.6141 5.633057 3.731389 
1 1 1    2    6    7 o  276.811   1.8786  766.118   10.380  763.703   14.225  768.868   15.180  276.345   2.5737  277.277   2.7373 -0.9319763 3.757251 
1 1 1    2    6    8 o  872.331   4.2511  7609.81   74.150  7525.31  103.513  7698.86  106.269  867.361   5.9671  877.301   6.0566 -9.940735 8.502290 
1 1 1    2    6    9 o  324.616   1.6849  1053.71   10.938  1060.35   15.595  1047.28   15.345  325.623   2.3947  323.609   2.3709 2.014008 3.369772 
1 1 1    2    6   10 f  466.793   2.3296  2178.12   21.740  2144.99   30.218  2213.67   31.300  463.115   3.2625  470.471   3.3264 -7.355225 4.659271 
1 1 1    2    6   11 o  564.153   2.7851  3183.05   31.422  3201.04   44.750  3165.56   44.133  565.724   3.9551  562.581   3.9224 3.142761 5.570225 
1 1 1    2    6   12 o  476.558   2.3765  2271.25   22.649  2286.75   32.283  2256.22   31.785  478.159   3.3757  474.957   3.3461 3.202637 4.753091 
1 1 1    2    6   13 o  271.610   1.4628  737.558   7.9441  747.358   11.388  728.270   11.087  273.367   2.0829  269.854   2.0543 3.513184 2.925532 
1 1 1    2    6   14 o  382.390   2.3621  1456.34   17.652  1491.70   28.296  1433.82   22.585  386.163   3.6637  378.617   2.9826 7.545288 4.724227 
1 1 1    2    6   15 o  353.429   1.8123  1249.26   12.809  1257.50   18.233  1241.22   18.000  354.579   2.5710  352.278   2.5548 2.301819 3.624533 
1 1 1    2    6   16 o  404.102   2.6450  1630.49   20.853  1619.43   26.654  1647.95   33.480  402.356   3.3122  405.848   4.1247 -3.491425 5.289958 
1 1 1    2    6   17 o  802.479   4.9652  6452.21   77.154  6436.54  125.923  6461.63   97.626  801.552   7.8549  803.406   6.0757 -1.853516 9.930478 
1 1 1    2    6   18 o   74.530   1.4791   55.455   2.2026   52.547   3.0455   58.644   3.1894   72.485   2.1008   76.574   2.0825 -4.089493 2.958102 
1 1 1    2    6   19 o  424.851   2.3270  1805.52   19.773  1804.94   27.936  1806.10   27.990  424.783   3.2883  424.919   3.2936 -0.1368713 4.654042 
1 1 1    2    6   20 o  418.614   2.2949  1752.84   19.214  1750.84   27.119  1754.85   27.226  418.375   3.2410  418.853   3.2500 -0.4776611 4.589881 
1 1 1    2    6   21 o  113.680   1.3810  128.864   2.9264  128.204   3.5412  130.286   5.1971  113.224   1.5638  114.136   2.2767 -0.9123611 2.762054 
1 1 1    2    6   22 o  326.800   1.9550  1066.56   12.670  1080.08   19.267  1056.26   16.817  328.619   2.9315  324.981   2.5874 3.638031 3.910002 
1 1 1    2    6   23 o  278.995   1.6426  778.557   9.1551  780.615   12.659  776.300   13.257  279.382   2.2655  278.608   2.3791 0.7744141 3.285157 
1 1 1    2    6   24 o  1240.78   6.6022 15417.24  163.838 15430.98  231.898 15403.54  231.506  1241.33   9.3407  1240.23   9.3332 1.102905 13.20447 
1 1 1    2    6   25 o  234.036   1.9879  546.356   8.9458  542.601   11.185  553.024   14.904  232.927   2.4009  235.145   3.1690 -2.218399 3.975813 
1 1 1    2    6   26 o  262.103   1.8209  684.693   8.7232  692.870   16.053  681.267   10.391  263.204   3.0496  261.002   1.9906 2.201416 3.641815 
1 1 1    2    6   27 o  230.275   1.2765  530.303   5.8784  530.708   8.2627  529.888   8.3650  230.364   1.7934  230.186   1.8170 0.1781769 2.553001 
1 1 1    2    6   28 o  508.988   2.5153  2589.18   25.583  2540.75   35.338  2642.52   37.087  503.993   3.5058  513.984   3.6078 -9.990540 5.030538 
1 1 1    2    6   29 o  665.225   3.2533  4427.49   43.284  4434.47   61.273  4420.53   61.152  665.749   4.6018  664.701   4.6000 1.047546 6.506638 
1 1 1    2    6   30 o  311.931   1.6395  972.616   10.205  965.488   13.945  980.834   14.974  310.703   2.2441  313.159   2.3907 -2.456787 3.278973 
1 1 1    2    6   31 o  495.298   2.6163  2454.77   25.900  2473.72   36.059  2434.58   37.225  497.276   3.6257  493.319   3.7729 3.957184 5.232626 
1 1 1    2    6   32 o  292.975   2.0723  857.581   12.087  868.563   18.028  848.614   16.290  294.674   3.0590  291.277   2.7964 3.397125 4.144552 
1 1 1    2    6   33 o  520.911   2.8038  2714.01   29.202  2682.19   40.713  2747.74   41.910  517.769   3.9315  524.054   3.9986 -6.283997 5.607649 
1 1 1    2    6   34 o  185.956   1.2919  345.253   4.7752  351.008   7.1892  340.710   6.3879  187.339   1.9188  184.573   1.7305 2.766235 2.583818 
1 1 1    2    6   35 o  203.151   1.3268  411.407   5.3188  420.962   8.2655  404.655   6.9485  205.155   2.0145  201.147   1.7272 4.007843 2.653565 
1 1 1    2    6   36 o  380.538   2.0704  1448.51   15.755  1462.38   22.501  1435.18   22.067  382.324   2.9427  378.753   2.9131 3.571045 4.140728 
1 1 1    2    6   37 o   81.529   1.2752   65.788   2.0570   71.069   3.1958   62.053   2.6878   84.292   1.8957   78.766   1.7062 5.525894 2.550436 
1 1 1    2    6   38 o   85.401   1.2785   72.601   2.1001   74.231   3.5047   71.688   2.6232   86.142   2.0343   84.660   1.5493 1.482216 2.557048 
1 1 1    2    6   39 o  152.796   0.9927  233.458   3.0285  232.567   4.1612  234.463   4.4161  152.487   1.3645  153.106   1.4422 -0.6185608 1.985336 
1 1 1    2    6   40 o  169.921   1.1207  286.865   3.7627  301.016   5.8482  276.869   4.9152  173.470   1.6856  166.373   1.4772 7.096924 2.241301 
1 1 1    2    6   41 f  177.383   1.6721  316.189   5.2313  312.157   10.142  317.650   6.1062  176.576   2.8720  178.190   1.7134 -1.614182 3.344235 
1 1 1    2    6   42 o  183.112   1.2445  334.451   4.5313  344.634   6.8279  326.435   6.0576  185.591   1.8395  180.633   1.6768 4.958267 2.489031 
1 1 1    2    6   43 o  163.328   1.0598  266.636   3.4567  262.732   4.7426  271.061   5.0487  162.056   1.4633  164.601   1.5336 -2.545456 2.119695 
1 1 1    2    6   44 o  107.849   0.7096  116.208   1.5298  120.662   2.2087  112.103   2.1208  109.832   1.0055  105.865   1.0017 3.966957 1.419273 
1 1 1    2    6   45 o  141.350   0.8034  199.878   2.2712  200.464   3.2000  199.282   3.2240  141.559   1.1303  141.141   1.1421 0.4184113 1.606857 
1 1 1    2    6   46 o  128.999   0.7467  166.451   1.9259  165.837   2.6872  167.099   2.7615  128.755   1.0435  129.243   1.0683 -0.4878082 1.493415 
1 1 1    2    6   47 o  118.053   0.7072  139.431   1.6694  136.304   2.3589  142.568   2.3628  116.727   1.0104  119.380   0.9896 -2.652901 1.414336 
1 1 1    2    6   48 o   65.169   0.7253   41.253   0.8720   45.673   1.6112   39.422   1.0371   67.561   1.1924   62.778   0.8260 4.782696 1.450546 
1 1 1    2    6   49 o  106.545   0.7253  114.028   1.5365  108.710   2.2673  118.545   2.0895  104.235   1.0876  108.854   0.9598 -4.619789 1.450513 
1 1 1    2    6   50 o   85.490   0.5704   73.116   0.9751   72.897   1.3915   73.327   1.3667   85.364   0.8150   85.616   0.7982 -0.2520828 1.140768 
1 1 1    2    6   51 o   63.742   0.5282   40.555   0.6721   42.010   0.9884   39.304   0.9166   64.803   0.7626   62.682   0.7311 2.120899 1.056456 
1 1 1    2    6   52 o   69.313   0.6553   47.545   0.8456   49.513   1.5157   46.656   1.0190   70.335   1.0775   68.291   0.7460 2.044441 1.310533 
1 1 1    2    6   53 o   47.646   0.5234   22.709   0.4983   22.775   0.7209   22.649   0.6895   47.711   0.7554   47.580   0.7246 0.1311760 1.046745 
1 1 1    2    6   54 o   43.756   0.5176   19.110   0.4523   20.070   0.6609   18.264   0.6204   44.787   0.7378   42.725   0.7260 2.062786 1.035131 
1 1 1    2    6   55 o   72.746   0.5022   53.021   0.7281   52.070   1.0706   53.839   0.9930   72.136   0.7421   73.355   0.6769 -1.219009 1.004408 
1 1 1    2    6   56 o   46.943   0.4563   22.044   0.4275   22.139   0.6265   21.960   0.5848   47.038   0.6659   46.849   0.6241 0.1887131 0.9126858 
1 1 1    2    6   57 o   65.678   0.4549   43.256   0.5958   41.810   0.8679   44.544   0.8193   64.637   0.6714   66.720   0.6140 -2.083359 0.9098341 
1 1 1    2    6   58 o   8.7330   1.8789   0.7593   0.3378   0.8009   0.6129   0.7411   0.4048   9.0321   2.9514   8.4338   2.3260 0.5982876 3.757762 
1 1 1    2    6   59 o   78.944   0.4496   62.391   0.7096   62.166   1.0166   62.605   0.9909   78.803   0.6451   79.084   0.6265 -0.2802505 0.8992305 
1 1 1    2    6   60 o   35.817   0.4410   13.034   0.3086   11.844   0.4784   13.882   0.4038   34.391   0.6956   37.242   0.5422 -2.851791 0.8819333 
1 1 1    2    6   61 f   3.5718   1.2196  -0.5399   0.2509  -0.5422   0.4076  -0.5386   0.3184   3.9040   1.8660   3.2396   1.5708 0.6643858 2.439143 
1 1 1    2    6   62 o   5.0323   1.4373   0.1226   0.2181   0.0863   0.3587   0.1439   0.2748   5.1757   2.1372   4.8889   1.9223 0.2868128 2.874542 
1 1 1    2    6   63 o   8.4292   1.2077   0.7433   0.1920   0.7149   0.3217   0.7591   0.2393   8.1962   1.9813   8.6621   1.3815 -0.4659214 2.415344 
1 1 1    2    6   64 o   11.138   0.8795   1.2624   0.1931   1.2109   0.2959   1.3006   0.2549   10.926   1.3541   11.349   1.1228 -0.4226036 1.759041 
1 1 1    2    6   65 o   39.943   0.3174   16.069   0.2315   15.775   0.4234   16.195   0.2765   39.664   0.5337   40.221   0.3438 -0.5561676 0.6348681 
1 1 1    2    6   66 o   10.915   0.7932   1.2131   0.1478   1.2042   0.3005   1.2159   0.1698   10.845   1.3854   10.986   0.7729 -0.1414537 1.586408 
1 1 1    2    6   67 o   22.038   0.3187   4.7492   0.1177   5.0966   0.2511   4.6514   0.1332   22.523   0.5575   21.552   0.3091 0.9717064 0.6374384 
1 1 1    2    6   68 o   12.099   0.9911   1.6043   0.2251   1.1513   0.3487   1.9278   0.2947   10.461   1.6669   13.737   1.0725 -3.276266 1.982154 
1 1 1    2    6   69 o   19.291   0.3714   3.6107   0.1363   3.3347   0.1660   4.1822   0.2389   18.216   0.4557   20.367   0.5866 -2.151125 0.7427905 
1 1 1    2    6   70 f   3.8951   1.2077  -0.0277   0.1752   0.0657   0.2857  -0.0840   0.2217   4.3954   1.8658   3.3949   1.5338 1.000471 2.415336 
1 1 1    2    6   71 o   18.974   0.4188   3.6723   0.1486   3.5903   0.2596   3.7123   0.1813   18.767   0.6916   19.181   0.4725 -0.4137402 0.8375867 
1 1 1    2    6   72 o   7.5377   0.9700   0.6238   0.1388   0.6620   0.2262   0.6006   0.1759   7.5853   1.5444   7.4901   1.1740 0.9524870E-01 1.939971 
1 1 1    2    6   73 o   12.291   0.4641   1.5863   0.1073   1.4401   0.1813   1.6651   0.1330   11.786   0.7690   12.797   0.5198 -1.011291 0.9282557 
1 1 1    2    6   74 o   4.1156   1.0139   0.1867   0.0994   0.2079   0.1674   0.1751   0.1235   4.2830   1.5349   3.9481   1.3251 0.3348546 2.027724 
1 1 1    2    6   75 o   3.5034   0.9156   0.1329   0.0877   0.0619   0.1457   0.1733   0.1099   3.1709   1.3386   3.8359   1.2496 -0.6650181 1.831181 
1 1 1    2    6   76 o   5.1340   0.7779   0.2862   0.0755   0.4308   0.1288   0.2107   0.0932   6.0609   1.1038   4.2071   1.0963 1.853837 1.555702 
1 1 1    2    6   77 o   4.5011   0.7831   0.2445   0.0681   0.2252   0.1157   0.2548   0.0843   4.2599   1.2662   4.7422   0.9217 -0.4823403 1.566149 
1 1 1    2    6   78 o   2.9836   0.7698   0.0939   0.0610   0.0545   0.0985   0.1185   0.0778   2.7461   1.1246   3.2211   1.0515 -0.4749970 1.539601 
1 1 1    2    6   79 o   4.2510   0.6334   0.1985   0.0511   0.2359   0.0831   0.1758   0.0647   4.5442   0.9457   3.9577   0.8428 0.5864146 1.266750 
1 1 1    2    6   80 o   3.9423   0.6003   0.1935   0.0468   0.0958   0.0762   0.2525   0.0592   2.9700   1.0385   4.9145   0.6024 -1.944494 1.200542 
1 1 1    2    6   81 o   4.1739   0.5045   0.2002   0.0381   0.1482   0.0624   0.2312   0.0481   3.6155   0.8715   4.7323   0.5086 -1.116827 1.009033 
1 1 1    2    6   82 o   3.2115   0.5323   0.1213   0.0359   0.0584   0.0561   0.1651   0.0468   2.4452   0.8875   3.9778   0.5879 -1.532611 1.064604 
1 1 1    2    7    0 o  606.148   2.9910  3674.94   51.273  3674.94   51.273  3674.94   51.273  606.148   4.2299  606.148   4.2299 0.000000 0.000000 
1 1 1    2    7    1 f  777.784   3.8025  6050.74   59.150  6062.69   83.860  6038.91   83.442  778.548   5.3857  777.020   5.3693 1.528015 7.604950 
1 1 1    2    7    2 o  618.926   3.0497  3829.15   37.733  3768.43   52.395  3894.57   54.385  613.833   4.2678  624.020   4.3577 -10.18683 6.099480 
1 1 1    2    7    3 o  911.385   4.4399  8308.69   80.929  8320.50  114.675  8296.98  114.229  912.029   6.2868  910.740   6.2712 1.289185 8.879856 
1 1 1    2    7    4 o  1089.90   5.2975 11883.99  115.473 11864.50  162.951 11903.65  163.659  1089.00   7.4817  1090.80   7.5018 -1.793823 10.59492 
1 1 1    2    7    5 o  483.635   2.4182  2339.03   23.388  2355.52   33.337  2323.04   32.821  485.314   3.4346  481.957   3.4049 3.357391 4.836354 
1 1 1    2    7    6 o  783.703   3.8314  6140.73   60.029  6054.39   83.486  6233.14   86.375  778.004   5.3654  789.401   5.4709 -11.39734 7.662781 
1 1 1    2    7    7 o  383.342   1.9578  1469.53   15.009  1461.21   21.104  1478.04   21.351  382.245   2.7606  384.439   2.7768 -2.194244 3.915558 
1 1 1    2    7    8 o  383.681   1.9582  1472.18   15.026  1466.18   21.165  1478.28   21.336  382.892   2.7638  384.469   2.7747 -1.576019 3.916360 
1 1 1    2    7    9 f   92.660   1.3135   85.949   2.4312   81.351   3.4478   90.497   3.4287   90.193   1.9114   95.128   1.8021 -4.935669 2.626980 
1 1 1    2    7   10 o  194.268   1.2247  377.134   4.7565  389.482   6.8354  365.541   6.6230  197.349   1.7318  191.187   1.7321 6.161438 2.449347 
1 1 1    2    7   11 o  139.732   1.0849  195.259   3.0320  194.994   4.2879  195.525   4.2880  139.637   1.5354  139.827   1.5333 -0.1898651 2.169882 
1 1 1    2    7   12 o  711.062   3.4846  5058.72   49.555  5071.57   70.297  5046.04   69.867  711.959   4.9369  710.166   4.9190 1.793030 6.969183 
1 1 1    2    7   13 o  718.580   3.7703  5167.96   54.145  5182.15   75.178  5152.67   78.047  719.615   5.2235  717.545   5.4385 2.070679 7.540666 
1 1 1    2    7   14 o  214.040   1.3677  458.181   5.8545  458.032   8.3173  458.328   8.2422  214.005   1.9432  214.074   1.9251 -0.6913757E-01 2.735350 
1 1 1    2    7   15 o  248.833   1.5020  619.029   7.4722  627.509   10.738  611.068   10.405  250.484   2.1434  247.182   2.1047 3.302597 3.003967 
1 1 1    2    7   16 o  611.603   3.2993  3741.80   40.346  3696.26   56.271  3789.98   57.880  607.777   4.6293  615.428   4.7024 -7.650940 6.598679 
1 1 1    2    7   17 o  112.160   1.3441  125.165   2.8739  127.936   4.8919  123.705   3.5513  113.101   2.1626  111.219   1.5966 1.882286 2.688110 
1 1 1    2    7   18 o  336.723   2.7228  1133.77   18.331  1113.57   25.552  1155.19   26.314  333.636   3.8293  339.811   3.8718 -6.175140 5.445618 
1 1 1    2    7   19 o  504.509   2.7401  2546.25   27.648  2548.52   39.134  2543.99   39.065  504.733   3.8767  504.284   3.8733 0.4493103 5.480101 
1 1 1    2    7   20 o  319.025   1.9321  1015.53   12.190  1002.16   16.032  1033.85   18.769  316.547   2.5323  321.504   2.9189 -4.957153 3.864263 
1 1 1    2    7   21 o  363.794   2.1416  1325.10   15.529  1305.91   22.834  1341.62   21.182  361.338   3.1596  366.251   2.8918 -4.913055 4.283185 
1 1 1    2    7   22 f  333.535   2.0339  1112.49   13.547  1115.01   19.726  1110.23   18.636  333.892   2.9540  333.179   2.7966 0.7134705 4.067835 
1 1 1    2    7   23 o  540.991   2.6757  2927.29   28.950  2915.89   40.722  2938.94   41.163  539.927   3.7711  542.055   3.7970 -2.128662 5.351456 
1 1 1    2    7   24 o  630.245   3.0943  3973.29   39.003  3980.45   55.230  3966.18   55.086  630.810   4.3777  629.679   4.3742 1.131531 6.188528 
1 1 1    2    7   25 o  202.771   1.5422  411.908   6.1333  414.890   7.9471  407.517   9.6450  203.682   1.9509  201.861   2.3890 1.820984 3.084357 
1 1 1    2    7   26 o  333.130   1.9670  1109.81   13.104  1117.27   18.685  1102.58   18.384  334.233   2.7952  332.028   2.7684 2.205231 3.934072 
1 1 1    2    7   27 o  311.719   2.0403  972.038   12.697  968.686   18.500  975.023   17.458  311.209   2.9723  312.229   2.7958 -1.019562 4.080512 
1 1 1    2    7   28 f  182.337   1.4961  330.245   5.2971  323.343   6.6955  341.793   8.6604  179.810   1.8618  184.865   2.3424 -5.054504 2.992176 
1 1 1    2    7   29 f  603.217   3.7497  3641.09   45.131  3644.88   66.156  3637.79   61.723  603.496   5.4811  602.938   5.1185 0.5579834 7.499404 
1 1 1    2    7   30 o  504.125   3.1359  2540.92   30.631  2535.33   38.757  2550.20   49.993  503.421   3.8494  504.829   4.9515 -1.408508 6.271743 
1 1 1    2    7   31 o  489.315   2.6440  2395.10   25.874  2383.68   36.378  2406.81   36.808  488.134   3.7263  490.496   3.7521 -2.361481 5.288064 
1 1 1    2    7   32 o  209.736   1.3351  439.719   5.5960  445.179   8.1003  434.734   7.7399  210.981   1.9197  208.492   1.8562 2.488800 2.670294 
1 1 1    2    7   33 o  530.797   2.8626  2814.71   30.344  2743.85   41.589  2895.35   44.370  523.672   3.9709  537.923   4.1242 -14.25159 5.725142 
1 1 1    2    7   34 o  221.523   1.6222  490.664   7.1860  501.312   10.274  480.464   10.055  223.875   2.2945  219.171   2.2939 4.704575 3.244476 
1 1 1    2    7   35 o  192.244   1.2747  369.627   4.8597  369.565   6.4668  369.708   7.3660  192.227   1.6821  192.261   1.9156 -0.3303528E-01 2.549320 
1 1 1    2    7   36 o  191.761   1.1982  367.733   4.5923  366.451   6.3748  369.117   6.6213  191.414   1.6652  192.107   1.7233 -0.6938629 2.396390 
1 1 1    2    7   37 o   92.390   0.9501   85.350   1.7552   86.452   2.5096   84.295   2.4558   92.973   1.3497   91.806   1.3375 1.166939 1.900125 
1 1 1    2    7   38 o  227.769   1.2553  518.849   5.7152  516.212   7.9436  521.677   8.2288  227.170   1.7484  228.367   1.8017 -1.197342 2.510550 
1 1 1    2    7   39 o   95.952   0.8113   92.162   1.5462   92.799   2.0728   91.364   2.3215   96.327   1.0759   95.577   1.2145 0.7496033 1.622506 
1 1 1    2    7   40 o  281.254   1.4886  791.399   8.3719  787.334   11.716  795.641   11.967  280.517   2.0883  281.990   2.1219 -1.473419 2.977184 
1 1 1    2    7   41 o   84.406   0.8039   71.102   1.3541   73.477   1.9950   69.073   1.8439   85.710   1.1638   83.102   1.1094 2.607155 1.607854 
1 1 1    2    7   42 o  118.990   0.7852  140.957   1.8495  137.197   2.4326  146.108   2.8473  117.120   1.0385  120.860   1.1779 -3.740143 1.570340 
1 1 1    2    7   43 o  104.632   0.8128  109.385   1.6867  110.468   2.5627  108.558   2.2403  105.087   1.2193  104.178   1.0752 0.9087753 1.625686 
1 1 1    2    7   44 o  127.418   0.7633  162.415   1.9448  162.969   2.7270  161.842   2.7743  127.640   1.0682  127.197   1.0906 0.4428406 1.526569 
1 1 1    2    7   45 o  109.096   0.6890  119.038   1.5029  118.461   2.0984  119.646   2.1536  108.824   0.9641  109.367   0.9846 -0.5422821 1.377998 
1 1 1    2    7   46 o  108.652   0.8267  118.572   1.7749  114.982   2.7078  121.276   2.3501  107.201   1.2630  110.104   1.0672 -2.903397 1.653500 
1 1 1    2    7   47 o  121.831   0.7055  148.045   1.7132  143.419   2.3149  153.645   2.5473  119.735   0.9667  123.927   1.0277 -4.192177 1.410938 
1 1 1    2    7   48 o   61.431   0.6312   37.628   0.7697   36.789   1.0226   38.726   1.1691   60.644   0.8431   62.218   0.9396 -1.573559 1.262395 
1 1 1    2    7   49 o   75.778   0.5835   57.205   0.8783   55.515   1.1678   59.404   1.3326   74.497   0.7838   77.059   0.8646 -2.562416 1.167028 
1 1 1    2    7   50 o  101.379   0.7234  101.942   1.4510   97.077   1.8988  108.770   2.2496   98.501   0.9639  104.257   1.0789 -5.755989 1.446714 
1 1 1    2    7   51 o  106.927   0.6342  114.426   1.3548  115.085   1.8754  113.707   1.9593  107.250   0.8743  106.603   0.9190 0.6471939 1.268452 
1 1 1    2    7   52 o   99.491   0.6215   99.183   1.2324  100.861   1.6835   97.246   1.8091  100.402   0.8384   98.581   0.9176 1.821228 1.242908 
1 1 1    2    7   53 o   9.5850   1.8564   0.9596   0.3877   1.3429   0.5270   0.5072   0.5725   11.343   2.3971   7.8265   2.8353 3.516863 3.712858 
1 1 1    2    7   54 o   85.683   0.5696   73.228   0.9680   75.280   1.4754   71.676   1.2826   86.730   0.8506   84.635   0.7577 2.094872 1.139109 
1 1 1    2    7   55 o   57.371   0.5260   33.006   0.6013   32.048   0.8820   33.838   0.8219   56.590   0.7793   58.152   0.7067 -1.562302 1.051996 
1 1 1    2    7   56 o   33.372   0.6122   11.181   0.4035   10.949   0.6184   11.352   0.5325   33.067   0.9350   33.677   0.7906 -0.6100311 1.224449 
1 1 1    2    7   57 o   86.290   0.5566   74.548   0.9599   74.343   1.3817   74.740   1.3345   86.174   0.8017   86.407   0.7722 -0.2335587 1.113114 
1 1 1    2    7   58 o   32.651   0.5937   10.831   0.3717   10.112   0.6097   11.257   0.4690   31.769   0.9596   33.533   0.6993 -1.764517 1.187383 
1 1 1    2    7   59 o   42.795   0.4530   18.299   0.3815   18.532   0.5970   18.139   0.4959   43.020   0.6939   42.570   0.5825 0.4505463 0.9059713 
1 1 1    2    7   60 o   6.0193   1.7791   0.0899   0.3496   0.1535   0.4356  -0.0251   0.5860   5.8825   2.3807   6.1561   2.6444 -0.2735252 3.558136 
1 1 1    2    7   61 o   13.932   0.9515   2.0160   0.2420   1.8032   0.4312   2.1139   0.2924   13.355   1.6144   14.508   1.0077 -1.152928 1.903098 
1 1 1    2    7   62 o   29.025   0.3755   8.1504   0.1928   9.0516   0.3826   7.8436   0.2232   30.054   0.6365   27.995   0.3987 2.059397 0.7510988 
1 1 1    2    7   63 o   19.006   0.7962   3.8207   0.2813   4.2165   0.3509   3.1089   0.4705   20.484   0.8565   17.527   1.3423 2.956881 1.592306 
1 1 1    2    7   64 o   11.159   1.2067   1.1645   0.2102   1.5239   0.4927   1.0846   0.2324   11.957   2.1372   10.361   1.1214 1.596557 2.413479 
1 1 1    2    7   65 o   14.147   1.1322   2.2244   0.2834   1.6435   0.4982   2.5026   0.3447   12.571   1.9814   15.724   1.0960 -3.152544 2.264304 
1 1 1    2    7   66 o   10.577   1.2139   1.1079   0.2443   1.5157   0.4088   0.8813   0.3047   12.084   1.6914   9.0708   1.7417 3.013166 2.427849 
1 1 1    2    7   67 o   26.909   0.4742   7.3354   0.2449   7.1405   0.4055   7.4473   0.3072   26.598   0.7622   27.220   0.5643 -0.6220436 0.9484097 
1 1 1    2    7   68 o   5.1552   1.3868   0.2138   0.2045   0.0565   0.3216   0.3205   0.2649   4.6814   1.9829   5.6290   1.9392 -0.9476695 2.773521 
1 1 1    2    7   69 o   10.487   0.8107   1.1225   0.1594   1.1830   0.2818   1.0941   0.1932   10.633   1.3252   10.341   0.9341 0.2918530 1.621365 
1 1 1    2    7   70 o   9.4069   0.8239   0.9061   0.1469   0.9879   0.2559   0.8658   0.1794   9.6563   1.3248   9.1574   0.9798 0.4989634 1.647749 
1 1 1    2    7   71 o   11.116   0.6339   1.2811   0.1317   1.2719   0.2306   1.2856   0.1605   11.018   1.0465   11.214   0.7157 -0.1959972 1.267832 
1 1 1    2    7   72 o   4.2282   1.0723   0.1835   0.1226   0.0465   0.2032   0.2619   0.1537   3.6633   1.5647   4.7931   1.4667 -1.129731 2.144663 
1 1 1    2    7   73 o   13.694   0.4017   1.9373   0.1047   1.8361   0.1749   1.9939   0.1308   13.366   0.6543   14.022   0.4663 -0.6560659 0.8034370 
1 1 1    2    7   74 o   4.9117   0.9463   0.2949   0.0958   0.2408   0.1560   0.3277   0.1214   4.4816   1.4889   5.3417   1.1684 -0.8601165 1.892560 
1 1 1    2    7   75 o   6.0974   0.7469   0.4359   0.0832   0.3786   0.1386   0.4682   0.1040   5.5808   1.2701   6.6139   0.7863 -1.033146 1.493760 
1 1 1    2    7   76 o   5.8297   0.7041   0.4044   0.0743   0.3225   0.1229   0.4516   0.0933   5.1446   1.2126   6.5148   0.7162 -1.370157 1.408291 
1 1 1    2    7   77 o   2.5889   0.7784   0.0306   0.0700   0.0103   0.1108   0.0441   0.0902   2.5743   1.1278   2.6035   1.0731 -0.2919579E-01 1.556758 
1 1 1    2    7   78 o   2.3541   0.7223   0.0106   0.0617   0.0090   0.0991   0.0117   0.0789   2.4545   1.0712   2.2538   0.9692 0.2007089 1.444573 
1 1 1    2    7   79 o   3.6355   0.7094   0.1518   0.0524   0.1655   0.0834   0.1429   0.0675   3.7455   1.0632   3.5256   0.9395 0.2198672 1.418825 
1 1 1    2    7   80 o   2.4324   0.7011   0.0381   0.0512   0.0489   0.0892   0.0327   0.0625   2.6296   1.0726   2.2352   0.9031 0.3944492 1.402112 
1 1 1    2    7   81 o   2.4827   0.6588   0.0560   0.0429   0.0645   0.0717   0.0513   0.0535   2.6253   0.9942   2.3401   0.8646 0.2852392 1.317578 
1 1 1    2    7   82 o   3.3078   0.5926   0.1238   0.0391   0.1176   0.0593   0.1285   0.0520   3.2186   0.8911   3.3971   0.7815 -0.1785164 1.185271 
1 1 1    2    8    0 f  240.575   1.7867  578.972   12.154  578.972   12.154  578.972   12.154  240.575   2.5267  240.575   2.5267 0.000000 0.000000 
1 1 1    2    8    1 o  696.816   3.4226  4855.69   47.691  4810.91   66.743  4902.40   68.171  693.535   4.8118  700.097   4.8687 -6.561768 6.845239 
1 1 1    2    8    2 o  825.690   4.0354  6819.54   66.638  6838.72   94.579  6800.64   93.907  826.841   5.7193  824.537   5.6945 2.303894 8.070789 
1 1 1    2    8    3 o  364.459   2.3976  1329.02   17.449  1338.96   24.055  1317.99   25.349  365.899   3.2871  363.020   3.4914 2.878784 4.795290 
1 1 1    2    8    4 o  496.148   2.4810  2461.09   24.612  2493.80   35.334  2430.26   34.301  499.349   3.5380  492.947   3.4792 6.402313 4.962090 
1 1 1    2    8    5 o  160.173   1.1565  256.502   3.7045  260.566   5.2887  252.588   5.1905  161.418   1.6382  158.928   1.6330 2.490479 2.313087 
1 1 1    2    8    6 o  328.355   1.8007  1077.40   11.817  1099.98   17.099  1056.75   16.350  331.646   2.5779  325.064   2.5150 6.581696 3.601436 
1 1 1    2    8    7 o  659.313   3.2450  4347.02   42.779  4298.52   59.733  4398.08   61.294  655.540   4.5560  663.086   4.6219 -7.545959 6.489910 
1 1 1    2    8    8 o  571.756   2.8342  3268.71   32.399  3312.20   46.540  3227.82   45.130  575.443   4.0438  568.070   3.9722 7.373962 5.668435 
1 1 1    2    8    9 o  269.944   1.5579  728.443   8.4084  715.764   11.723  741.877   12.067  267.526   2.1910  272.362   2.2152 -4.835938 3.115734 
1 1 1    2    8   10 o  334.632   2.2934  1119.94   15.348  1112.46   21.543  1127.65   21.872  333.498   3.2298  335.766   3.2570 -2.267853 4.586865 
1 1 1    2    8   11 o  420.476   2.3302  1767.84   19.589  1791.83   28.150  1745.31   27.276  423.241   3.3255  417.712   3.2649 5.528412 4.660346 
1 1 1    2    8   12 o  217.347   1.6707  472.437   7.2621  468.893   10.211  476.065   10.331  216.523   2.3579  218.172   2.3676 -1.649307 3.341400 
1 1 1    2    8   13 o  100.445   1.3657  100.894   2.7431  101.425   3.9123  100.381   3.8473  100.704   1.9425  100.185   1.9201 0.5198288 2.731301 
1 1 1    2    8   14 o  355.718   2.0650  1265.01   14.661  1255.51   20.067  1275.88   21.472  354.290   2.8320  357.147   3.0061 -2.857208 4.129966 
1 1 1    2    8   15 o  751.487   4.0313  5652.48   60.587  5628.59   85.263  5676.85   86.110  749.885   5.6851  753.089   5.7171 -3.204041 8.062593 
1 1 1    2    8   16 o  501.971   3.1763  2517.39   30.747  2535.48   50.812  2506.94   38.620  503.353   5.0473  500.588   3.8575 2.765564 6.352617 
1 1 1    2    8   17 o  438.170   2.4101  1920.52   21.121  1924.39   29.931  1916.68   29.807  438.610   3.4121  437.730   3.4048 0.8796387 4.820232 
1 1 1    2    8   18 o  252.947   1.7730  637.973   8.8531  628.111   11.580  651.845   13.734  250.605   2.3104  255.290   2.6899 -4.684708 3.545919 
1 1 1    2    8   19 o  124.906   1.2583  155.417   3.1180  160.671   4.7540  151.451   4.1305  126.751   1.8753  123.062   1.6782 3.689804 2.516606 
1 1 1    2    8   20 o  277.598   2.1471  773.676   11.815  794.570   15.815  747.286   17.773  281.859   2.8054  273.337   3.2512 8.522278 4.294230 
1 1 1    2    8   21 o  381.600   2.6496  1459.47   19.380  1446.27   32.350  1466.87   24.204  380.238   4.2539  382.963   3.1601 -2.725433 5.299251 
1 1 1    2    8   22 f  133.258   1.6301  177.445   4.1581  177.083   5.1754  178.104   6.9839  133.068   1.9447  133.448   2.6167 -0.3798370 3.260182 
1 1 1    2    8   23 o  526.567   2.7227  2773.18   28.672  2789.86   40.846  2756.97   40.256  528.128   3.8670  525.006   3.8339 3.121277 5.445400 
1 1 1    2    8   24 o  560.353   3.0272  3140.90   33.926  3140.81   48.012  3140.99   47.945  560.344   4.2841  560.361   4.2781 -0.1641846E-01 6.054379 
1 1 1    2    8   25 o  203.835   1.4487  415.988   5.8817  410.112   8.6899  420.956   7.9901  202.504   2.1456  205.165   1.9472 -2.661407 2.897480 
1 1 1    2    8   26 o  233.416   1.4292  544.497   6.6353  541.324   8.9143  548.440   9.9361  232.655   1.9158  234.178   2.1215 -1.522141 2.858490 
1 1 1    2    8   27 f  248.967   1.6825  619.431   8.1922  622.280   13.043  617.574   10.528  249.436   2.6146  248.498   2.1183 0.9383392 3.364966 
1 1 1    2    8   28 o  112.699   1.4785  126.966   3.3307  132.906   4.7621  121.277   4.6603  115.279   2.0655  110.120   2.1160 5.158737 2.956986 
1 1 1    2    8   29 o  189.835   1.3748  361.411   5.1487  366.696   6.7739  354.180   7.9232  191.485   1.7688  188.186   2.1051 3.299637 2.749593 
1 1 1    2    8   30 o   54.360   1.7001   29.598   1.8420   30.120   2.5164   28.994   2.7037   54.878   2.2927   53.842   2.5108 1.035969 3.400124 
1 1 1    2    8   31 o  148.076   1.4140  218.004   4.0225  214.753   5.0142  223.873   6.7376  146.538   1.7109  149.613   2.2517 -3.074371 2.827912 
1 1 1    2    8   32 o  170.129   1.3366  289.361   4.4531  288.918   5.7389  290.031   7.0595  169.968   1.6882  170.291   2.0728 -0.3228149 2.673296 
1 1 1    2    8   33 o  142.016   1.2661  201.663   3.5950  199.928   5.0129  203.501   5.1585  141.387   1.7728  142.644   1.8082 -1.257126 2.532230 
1 1 1    2    8   34 o  188.412   1.3132  356.474   4.8654  363.180   6.3597  347.010   7.5552  190.560   1.6687  186.264   2.0281 4.296097 2.626341 
1 1 1    2    8   35 o  341.536   1.8016  1166.88   12.306  1166.92   17.339  1166.84   17.469  341.543   2.5383  341.530   2.5574 0.1260376E-01 3.603245 
1 1 1    2    8   36 o  216.386   1.2618  468.324   5.4424  468.247   7.4009  468.414   8.0312  216.369   1.7102  216.404   1.8556 -0.3483582E-01 2.523531 
1 1 1    2    8   37 o  102.026   1.0981  103.959   2.2291  105.623   3.3374  102.619   2.9952  102.761   1.6238  101.291   1.4785 1.470062 2.196110 
1 1 1    2    8   38 o  140.330   0.9668  196.525   2.6985  192.949   3.6165  201.016   4.0531  138.894   1.3019  141.766   1.4295 -2.871307 1.933506 
1 1 1    2    8   39 o  204.158   1.2205  416.949   4.9835  417.538   7.0487  416.360   7.0469  204.302   1.7251  204.014   1.7271 0.2884216 2.441010 
1 1 1    2    8   40 o  154.398   0.9415  238.461   2.8843  238.564   3.8452  238.329   4.3614  154.438   1.2449  154.357   1.4128 0.8116150E-01 1.882991 
1 1 1    2    8   41 o   29.023   1.6390   8.4746   0.9350   8.6817   1.2231   8.1832   1.4505   29.454   2.0763   28.591   2.5366 0.8632412 3.278007 
1 1 1    2    8   42 o  247.131   1.3961  610.611   6.8930  599.068   9.4953  623.469   10.022  244.668   1.9405  249.594   2.0077 -4.926559 2.792172 
1 1 1    2    8   43 o   79.345   0.7769   63.028   1.2311   64.045   1.7032   61.914   1.7815   80.017   1.0643   78.673   1.1322 1.343689 1.553897 
1 1 1    2    8   44 o   47.703   0.8848   22.854   0.8330   23.337   1.0991   22.202   1.2769   48.299   1.1378   47.106   1.3553 1.193008 1.769614 
1 1 1    2    8   45 f  169.548   1.0122  287.613   3.4314  286.122   4.7906  289.184   4.9174  169.098   1.4165  169.997   1.4463 -0.8999786 2.024439 
1 1 1    2    8   46 o   85.679   0.8241   72.550   1.3827   77.721   2.2239   69.291   1.7654   88.134   1.2617   83.224   1.0606 4.909622 1.648267 
1 1 1    2    8   47 o   55.550   0.8742   30.115   0.9173   33.171   1.6181   28.668   1.1135   57.570   1.4053   53.531   1.0400 4.039501 1.748317 
1 1 1    2    8   48 o  214.185   1.1990  459.373   5.1360  459.768   7.2426  458.974   7.2843  214.278   1.6900  214.091   1.7012 0.1868439 2.397970 
1 1 1    2    8   49 o   87.283   0.7321   76.195   1.2562   76.048   1.6320   76.410   1.9679   87.184   0.9359   87.382   1.1260 -0.1977234 1.464212 
1 1 1    2    8   50 o   85.490   0.6537   73.095   1.1172   74.033   1.6079   72.220   1.5533   86.019   0.9346   84.960   0.9141 1.059158 1.307349 
1 1 1    2    8   51 o   39.867   0.7233   16.028   0.5716   14.761   0.8458   17.093   0.7755   38.404   1.1012   41.331   0.9382 -2.927219 1.446671 
1 1 1    2    8   52 o  177.513   1.0016  315.604   3.5556  317.938   5.0689  313.343   4.9887  178.157   1.4226  176.868   1.4103 1.289459 2.003163 
1 1 1    2    8   53 o   81.354   0.5880   65.683   0.9492   70.423   1.4544   62.166   1.2528   83.888   0.8669   78.821   0.7947 5.066734 1.176016 
1 1 1    2    8   54 o   42.434   0.6294   17.657   0.4979   19.025   0.8971   17.048   0.5986   43.592   1.0289   41.277   0.7251 2.314724 1.258790 
1 1 1    2    8   55 o   30.372   0.7737   9.5051   0.4268   8.5922   0.7703   9.9097   0.5128   29.279   1.3155   31.466   0.8148 -2.186838 1.547367 
1 1 1    2    8   56 o   62.830   0.6073   39.737   0.7363   38.699   1.2044   40.356   0.9304   62.161   0.9688   63.499   0.7326 -1.337364 1.214590 
1 1 1    2    8   57 o   36.624   0.7035   13.003   0.4045   14.148   0.9462   12.747   0.4475   37.559   1.2596   35.690   0.6269 1.869122 1.406955 
1 1 1    2    8   58 o   27.614   0.5598   7.5792   0.2893   7.7992   0.5119   7.4760   0.3507   27.899   0.9175   27.329   0.6416 0.5700970 1.119560 
1 1 1    2    8   59 o   30.358   0.6940   9.0872   0.3806   8.8889   0.4479   9.6018   0.7216   29.790   0.7518   30.925   1.1667 -1.135660 1.387943 
1 1 1    2    8   60 o   27.305   0.8327   7.5311   0.4505   7.8237   0.6044   7.1653   0.6757   27.915   1.0825   26.695   1.2656 1.219965 1.665378 
1 1 1    2    8   61 o   8.4906   1.9506   0.6751   0.3901   1.0377   0.5885   0.3909   0.5210   9.8764   2.8320   7.1047   2.6830 2.771682 3.901104 
1 1 1    2    8   62 o   18.673   0.8265   3.5174   0.3083   3.6253   0.4306   3.4038   0.4417   18.972   1.1348   18.375   1.2020 0.5966454 1.653057 
1 1 1    2    8   63 o   19.151   0.7177   3.6915   0.2742   3.6475   0.3735   3.7428   0.4037   19.032   0.9813   19.270   1.0475 -0.2378235 1.435363 
1 1 1    2    8   64 o   15.101   0.8412   2.2875   0.2519   2.1568   0.3315   2.4661   0.3874   14.604   1.1351   15.599   1.2418 -0.9947739 1.682443 
1 1 1    2    8   65 o   11.198   0.9498   1.2887   0.2109   1.4475   0.2943   1.1212   0.3024   11.930   1.2336   10.467   1.4444 1.462927 1.899519 
1 1 1    2    8   66 o   12.200   1.1024   1.5174   0.2369   1.5858   0.4642   1.4932   0.2756   12.289   1.8885   12.110   1.1377 0.1788359 2.204710 
1 1 1    2    8   67 o   23.940   0.4791   5.8044   0.2176   5.6886   0.3700   5.8656   0.2691   23.726   0.7797   24.154   0.5571 -0.4278660 0.9582555 
1 1 1    2    8   68 o   7.3724   1.2906   0.5691   0.1940   0.8796   0.3031   0.3538   0.2524   8.9619   1.7535   5.7829   1.8941 3.179075 2.581103 
1 1 1    2    8   69 o   12.078   0.7200   1.5427   0.1603   1.3931   0.2805   1.6152   0.1953   11.558   1.2136   12.599   0.7750 -1.041521 1.439929 
1 1 1    2    8   70 o   8.6783   0.8776   0.7892   0.1454   0.8169   0.2463   0.7743   0.1802   8.7269   1.4109   8.6297   1.0439 0.9722233E-01 1.755134 
1 1 1    2    8   71 o   13.243   0.5165   1.7786   0.1289   1.8552   0.2253   1.7413   0.1571   13.401   0.8407   13.086   0.6002 0.3145971 1.032970 
1 1 1    2    8   72 f   15.438   0.3950   2.4072   0.1162   2.4887   0.1982   2.3645   0.1434   15.595   0.6355   15.280   0.4693 0.3151903 0.7899916 
1 1 1    2    8   73 o   10.585   0.5153   1.1651   0.1043   1.1488   0.1742   1.1743   0.1303   10.471   0.8317   10.700   0.6087 -0.2294865 1.030650 
1 1 1    2    8   74 o   8.5905   0.5710   0.8201   0.0911   0.6561   0.1502   0.9155   0.1145   7.7723   0.9663   9.4088   0.6086 -1.636535 1.141939 
1 1 1    2    8   75 o   7.0123   0.6603   0.5867   0.0808   0.4238   0.1336   0.6805   0.1015   5.9703   1.1606   8.0544   0.6298 -2.084130 1.320528 
1 1 1    2    8   76 o   7.8650   0.4765   0.6634   0.0713   0.6175   0.1180   0.6898   0.0895   7.5763   0.7790   8.1537   0.5488 -0.5774140 0.9529607 
1 1 1    2    8   77 o   3.7786   0.7426   0.1761   0.0666   0.0526   0.1052   0.2586   0.0860   2.7859   1.1544   4.7713   0.9345 -1.985394 1.485234 
1 1 1    2    8   78 o   4.1062   0.7177   0.1917   0.0576   0.2247   0.0929   0.1711   0.0733   4.3603   1.0714   3.8521   0.9553 0.5081363 1.435405 
1 1 1    2    8   79 o   3.0700   0.6986   0.1071   0.0525   0.0469   0.0829   0.1474   0.0678   2.5586   1.0373   3.5815   0.9360 -1.022969 1.397225 
1 1 1    2    8   80 o   2.3526   0.6820   0.0348   0.0506   0.0037   0.0882   0.0501   0.0617   2.3075   1.0087   2.3976   0.9182 -0.9014678E-01 1.364067 
1 1 1    2    8   81 o   2.1796   0.6315   0.0123   0.0440   0.0661   0.0726  -0.0190   0.0554   2.6472   1.0007   1.7120   0.7704 0.9352355 1.262912 
1 1 1    2    8   82 o   2.3611   0.6254   0.0483   0.0416   0.0165   0.0623   0.0739   0.0558   2.0881   0.8780   2.6341   0.8909 -0.5459981 1.250801 
1 1 1    2    9    0 o  294.835   1.6051  869.461   13.383  869.461   13.383  869.461   13.383  294.835   2.2699  294.835   2.2699 0.000000 0.000000 
1 1 1    2    9    1 o  582.235   2.8899  3390.59   33.650  3405.42   47.862  3376.09   47.320  583.493   4.1013  580.976   4.0725 2.516968 5.779784 
1 1 1    2    9    2 o  437.077   2.2199  1910.13   19.401  1932.25   27.797  1889.13   27.090  439.543   3.1620  434.612   3.1166 4.931244 4.439761 
1 1 1    2    9    3 o  261.680   1.5328  684.466   8.0177  694.862   11.562  674.837   11.128  263.593   2.1932  259.767   2.1419 3.825439 3.065578 
1 1 1    2    9    4 o  358.940   1.9566  1289.79   14.032  1249.61   20.089  1328.06   19.607  353.475   2.8416  364.405   2.6903 -10.93024 3.913120 
1 1 1    2    9    5 o  244.493   1.5362  597.738   7.5108  602.509   10.724  593.144   10.522  245.450   2.1846  243.536   2.1603 1.914764 3.072406 
1 1 1    2    9    6 o  247.393   2.0842  612.151   10.297  611.864   14.970  612.408   14.187  247.337   3.0262  247.449   2.8667 -0.1120911 4.168402 
1 1 1    2    9    7 o  789.716   4.2379  6241.24   66.933  6260.36   95.051  6222.43   94.267  790.914   6.0090  788.517   5.9775 2.396301 8.475734 
1 1 1    2    9    8 o  334.363   2.0897  1118.43   13.966  1123.99   19.429  1112.47   20.088  335.226   2.8979  333.500   3.0117 1.725616 4.179488 
1 1 1    2    9    9 o  610.274   3.4807  3726.35   42.480  3697.18   59.598  3756.47   60.565  607.849   4.9023  612.700   4.9424 -4.851074 6.961371 
1 1 1    2    9   10 o  538.513   3.0971  2900.14   33.342  2855.76   46.355  2947.72   47.994  534.249   4.3383  542.777   4.4211 -8.528259 6.194142 
1 1 1    2    9   11 o  206.784   1.4545  427.661   6.0150  424.187   8.5125  431.126   8.5005  205.945   2.0667  207.623   2.0471 -1.677963 2.908932 
1 1 1    2    9   12 o   42.320   2.5417   17.873   2.1444   19.998   3.1112   15.950   2.9597   44.711   3.4792   39.929   3.7062 4.781219 5.083372 
1 1 1    2    9   13 o  313.323   2.0387  983.344   12.732  1000.11   17.387  963.962   18.695  316.210   2.7493  310.436   3.0111 5.773651 4.077461 
1 1 1    2    9   14 o  390.252   2.1819  1523.23   17.029  1510.22   23.918  1536.60   24.250  388.563   3.0778  391.941   3.0936 -3.378387 4.363824 
1 1 1    2    9   15 o  272.504   2.1294  742.625   11.599  746.999   16.710  738.559   16.114  273.277   3.0573  271.731   2.9650 1.546082 4.258887 
1 1 1    2    9   16 o  498.981   2.9013  2491.02   28.754  2489.91   43.277  2491.90   38.473  498.868   4.3375  499.093   3.8543 -0.2248840 5.802605 
1 1 1    2    9   17 o  341.796   2.1888  1169.50   14.854  1160.16   22.348  1176.89   19.882  340.567   3.2810  343.024   2.8980 -2.456604 4.377609 
1 1 1    2    9   18 o   82.651   1.5641   68.145   2.5822   72.795   3.7575   63.984   3.5544   85.316   2.2021   79.986   2.2219 5.330109 3.128283 
1 1 1    2    9   19 o  127.392   2.1008  163.112   5.3015  155.999   7.9721  168.752   7.0987  124.888   3.1917  129.895   2.7325 -5.007736 4.201600 
1 1 1    2    9   20 o  112.084   1.3187  125.694   2.9545  127.945   4.1367  123.349   4.2212  113.110   1.8286  111.059   1.9004 2.050522 2.637320 
1 1 1    2    9   21 o  241.813   1.5257  584.652   7.3713  587.594   10.679  581.975   10.188  242.394   2.2028  241.233   2.1116 1.160889 3.051394 
1 1 1    2    9   22 o  414.931   2.3606  1720.92   19.551  1738.45   28.634  1705.60   26.760  416.908   3.4341  412.954   3.2400 3.953278 4.721290 
1 1 1    2    9   23 o  126.410   1.2532  160.167   3.1551  155.429   4.6415  164.236   4.3017  124.668   1.8616  128.152   1.6784 -3.483803 2.506463 
1 1 1    2    9   24 o  255.228   1.5362  651.479   7.8414  652.594   11.044  650.345   11.135  255.449   2.1617  255.008   2.1834 0.4409180 3.072455 
1 1 1    2    9   25 o  324.428   1.8558  1054.21   12.014  1078.83   16.558  1026.85   17.458  328.434   2.5208  320.421   2.7243 8.013275 3.711640 
1 1 1    2    9   26 o  782.369   4.2974  6126.67   67.160  6138.37   92.759  6113.79   97.367  783.170   5.9220  781.568   6.2289 1.601624 8.594751 
1 1 1    2    9   27 f  233.330   1.6546  545.104   7.6179  540.805   11.754  548.217   10.003  232.534   2.5274  234.127   2.1363 -1.593246 3.309281 
1 1 1    2    9   28 o  364.955   2.0447  1333.06   14.873  1321.83   21.918  1342.65   20.247  363.526   3.0147  366.385   2.7631 -2.858856 4.089386 
1 1 1    2    9   29 o  302.847   1.6568  917.111   10.034  928.573   14.335  906.103   14.048  304.702   2.3524  300.993   2.3337 3.708740 3.313570 
1 1 1    2    9   30 o  458.874   2.3855  2105.80   21.887  2084.32   30.539  2128.49   31.385  456.469   3.3451  461.278   3.4020 -4.808258 4.771045 
1 1 1    2    9   31 o  322.690   1.8247  1041.85   11.725  1045.19   15.871  1037.85   17.397  323.262   2.4548  322.118   2.7003 1.143097 3.649375 
1 1 1    2    9   32 o  226.601   1.3231  512.876   5.9877  501.602   8.2176  525.636   8.7426  223.951   1.8347  229.252   1.9068 -5.301117 2.646110 
1 1 1    2    9   33 o  401.896   2.1039  1615.18   16.906  1641.03   24.283  1590.85   23.551  405.015   2.9978  398.777   2.9529 6.238281 4.207864 
1 1 1    2    9   34 o  356.564   2.0085  1273.11   14.093  1265.12   21.953  1278.70   18.381  355.599   3.0868  357.529   2.5705 -1.930084 4.016927 
1 1 1    2    9   35 o  253.347   1.6463  641.169   8.3210  629.961   11.332  654.287   12.258  250.950   2.2577  255.744   2.3966 -4.794144 3.292585 
1 1 1    2    9   36 o  371.781   1.9038  1383.40   14.146  1393.34   19.676  1372.76   20.351  373.169   2.6364  370.392   2.7473 2.776459 3.807634 
1 1 1    2    9   37 o   53.107   1.0282   28.714   1.0568   30.452   1.3587   26.053   1.6812   55.180   1.2312   51.035   1.6471 4.144188 2.056432 
1 1 1    2    9   38 o  221.780   1.2116  492.080   5.3639  492.998   7.3648  491.043   7.8279  222.003   1.6587  221.557   1.7666 0.4452515 2.423237 
1 1 1    2    9   39 o  141.235   0.9924  199.556   2.8024  201.167   3.9297  197.889   3.9976  141.815   1.3855  140.654   1.4211 1.161118 1.984705 
1 1 1    2    9   40 o  136.067   0.9569  184.788   2.5978  179.637   3.5347  190.839   3.8309  134.010   1.3188  138.124   1.3868 -4.113281 1.913730 
1 1 1    2    9   41 o   37.848   1.2708   14.416   0.9501   14.911   1.2617   13.767   1.4441   38.605   1.6341   37.091   1.9466 1.514015 2.541600 
1 1 1    2    9   42 o   70.267   0.8369   49.366   1.1738   49.010   1.6076   49.772   1.7179   69.997   1.1483   70.537   1.2177 -0.5402908 1.673764 
1 1 1    2    9   43 f  107.830   0.8157  116.314   1.7584  116.277   2.4531  116.354   2.5219  107.813   1.1377  107.848   1.1692 -0.3446960E-01 1.631346 
1 1 1    2    9   44 o  190.412   1.1164  362.819   4.2510  361.592   5.9548  364.093   6.0704  190.085   1.5663  190.739   1.5913 -0.6540070 2.232852 
1 1 1    2    9   45 o  127.487   0.8405  162.565   2.1417  161.440   2.9716  163.782   3.0896  127.029   1.1697  127.945   1.2074 -0.9160309 1.681027 
1 1 1    2    9   46 o   77.840   0.8032   60.670   1.2430   60.174   1.8580   61.073   1.6723   77.550   1.1980   78.131   1.0702 -0.5813828 1.606355 
1 1 1    2    9   47 o   14.669   1.9439   2.2334   0.5414   2.3456   0.6941   2.0591   0.8651   15.298   2.2685   14.041   3.1574 1.257387 3.887854 
1 1 1    2    9   48 o  173.874   1.0369  302.605   3.6006  303.520   5.2403  301.787   4.9556  174.118   1.5048  173.630   1.4271 0.4879761 2.073858 
1 1 1    2    9   49 o   98.106   0.6870   96.305   1.3479   96.647   1.8954   95.955   1.9173   98.282   0.9643   97.929   0.9789 0.3530350 1.374091 
1 1 1    2    9   50 o   27.199   0.9919   7.4318   0.5326   7.2509   0.8168   7.5655   0.7024   26.907   1.5178   27.491   1.2775 -0.5836887 1.983843 
1 1 1    2    9   51 o   23.292   1.1194   5.4216   0.5089   5.4995   0.8168   5.3722   0.6505   23.424   1.7436   23.161   1.4043 0.2630901 2.238822 
1 1 1    2    9   52 o  101.499   0.7228  103.138   1.4652  102.730   2.1270  103.507   2.0213  101.305   1.0498  101.693   0.9938 -0.3876419 1.445572 
1 1 1    2    9   53 o   81.128   0.6520   65.619   1.0537   68.670   1.5741   63.141   1.4184   82.827   0.9503   79.428   0.8929 3.399719 1.303923 
1 1 1    2    9   54 o   79.369   0.6593   62.845   1.0434   65.691   1.5493   60.483   1.4114   81.006   0.9563   77.732   0.9078 3.273079 1.318592 
1 1 1    2    9   55 o   67.159   0.5667   45.045   0.7594   46.551   1.1198   43.762   1.0333   68.195   0.8210   66.123   0.7814 2.071304 1.133399 
1 1 1    2    9   56 o   38.433   0.5538   14.789   0.4255   14.675   0.6092   14.897   0.5946   38.288   0.7955   38.578   0.7707 -0.2896576 1.107634 
1 1 1    2    9   57 o   38.393   0.4985   14.781   0.3820   14.259   0.5520   15.260   0.5291   37.740   0.7313   39.046   0.6776 -1.305653 0.9969493 
1 1 1    2    9   58 o   33.954   0.7553   11.576   0.5124   11.093   0.7307   12.044   0.7186   33.253   1.0987   34.655   1.0368 -1.401634 1.510650 
1 1 1    2    9   59 f   42.620   0.6195   18.216   0.5278   17.865   0.7539   18.553   0.7392   42.216   0.8929   43.025   0.8591 -0.8092308 1.239037 
1 1 1    2    9   60 o   17.874   1.0419   3.2184   0.3715   3.2681   0.5467   3.1758   0.5065   17.997   1.5188   17.750   1.4268 0.2467747 2.083844 
1 1 1    2    9   61 o   8.3645   1.7896   0.7306   0.3262   0.6411   0.4737   0.8114   0.4499   7.9782   2.5946   8.7509   2.4655 -0.7727485 3.579220 
1 1 1    2    9   62 o   6.8454   1.6958   0.4337   0.2874   0.4917   0.4162   0.3808   0.3974   7.1286   2.4321   6.5623   2.3639 0.5662518 3.391611 
1 1 1    2    9   63 o   22.347   0.6666   5.0279   0.2939   5.0245   0.3854   5.0327   0.4544   22.350   0.8622   22.343   1.0169 0.7051468E-02 1.333171 
1 1 1    2    9   64 o   8.1874   1.5003   0.7225   0.2481   0.6530   0.3439   0.7980   0.3584   7.7861   2.1422   8.5888   2.1010 -0.8027778 3.000540 
1 1 1    2    9   65 o   5.2312   1.4172   0.1961   0.2124   0.0824   0.3055   0.3026   0.2955   4.7498   1.9676   5.7125   2.0403 -0.9626637 2.834467 
1 1 1    2    9   66 o   12.302   0.8075   1.5214   0.1971   1.7201   0.3029   1.3754   0.2596   12.984   1.1663   11.620   1.1171 1.363944 1.615028 
1 1 1    2    9   67 o   3.4440   1.1087  -0.1370   0.1696  -0.0683   0.2377  -0.2083   0.2420   3.6432   1.6190   3.2448   1.5153 0.3983555 2.217448 
1 1 1    2    9   68 o   13.806   0.5436   1.9096   0.1483   1.7920   0.1930   2.0792   0.2317   13.304   0.7253   14.309   0.8098 -1.004790 1.087122 
1 1 1    2    9   69 o   4.5387   1.2928   0.1422   0.1766   0.1290   0.2870   0.1502   0.2240   4.6604   1.9162   4.4170   1.7359 0.2433705 2.585570 
1 1 1    2    9   70 o   6.3589   1.1404   0.4354   0.1415   0.5860   0.2376   0.3526   0.1762   7.1338   1.6895   5.5839   1.5321 1.549880 2.280717 
1 1 1    2    9   71 o   14.301   0.4684   2.1331   0.1275   1.9392   0.2103   2.2459   0.1604   13.724   0.7661   14.878   0.5390 -1.153977 0.9367136 
1 1 1    2    9   72 o   5.7000   1.0357   0.3696   0.1154   0.4276   0.1921   0.3369   0.1443   5.9846   1.5809   5.4154   1.3386 0.5692325 2.071497 
1 1 1    2    9   73 o   8.6719   0.6074   0.7838   0.1012   0.8308   0.1701   0.7581   0.1259   8.8102   0.9653   8.5335   0.7375 0.2766266 1.214788 
1 1 1    2    9   74 o   3.1734   0.9256   0.0742   0.0933   0.0623   0.1530   0.0812   0.1176   3.2301   1.3680   3.1168   1.2471 0.1132956 1.851136 
1 1 1    2    9   75 o   2.4686   0.7859  -0.0250   0.0836  -0.1168   0.1380   0.0282   0.1052   2.3100   1.0986   2.6272   1.1241 -0.3171396 1.571738 
1 1 1    2    9   76 o   6.0186   0.6511   0.4137   0.0722   0.3656   0.1176   0.4427   0.0915   5.5825   1.0925   6.4548   0.7084 -0.8722658 1.302112 
1 1 1    2    9   77 o   5.9868   0.5870   0.4147   0.0631   0.3098   0.1012   0.4815   0.0807   5.1830   1.0123   6.7906   0.5945 -1.607584 1.173989 
1 1 1    2    9   78 o   2.6365   0.7458   0.0448   0.0597   0.0954   0.0942   0.0109   0.0771   3.0449   1.1430   2.2281   0.9583 0.8167465 1.491555 
1 1 1    2    9   79 o   2.8141   0.7071   0.0675   0.0520   0.1388   0.0826   0.0207   0.0670   3.4464   1.0796   2.1817   0.9136 1.264742 1.414275 
1 1 1    2    9   80 o   5.3931   0.4226   0.2838   0.0427   0.3632   0.0784   0.2503   0.0509   5.8651   0.6682   4.9211   0.5175 0.9439864 0.8451115 
1 1 1    2    9   81 o   2.8578   0.6525   0.0859   0.0410   0.1103   0.0691   0.0726   0.0510   3.1181   0.9890   2.5975   0.8513 0.5205350 1.304933 
1 1 1    2   10    0 o  816.482   4.3846  6670.49  101.242  6670.49  101.242  6670.49  101.242  816.482   6.2007  816.482   6.2007 0.000000 0.000000 
1 1 1    2   10    1 o  130.942   1.6354  171.365   4.2781  169.209   5.8962  173.762   6.2168  130.073   2.2665  131.810   2.3582 -1.737503 3.270830 
1 1 1    2   10    2 o  243.021   1.7304  590.681   8.4103  587.970   11.897  593.390   11.891  242.464   2.4534  243.579   2.4408 -1.115250 3.460771 
1 1 1    2   10    3 o  238.344   1.7746  566.798   8.4192  554.812   11.313  581.679   12.605  235.528   2.4016  241.160   2.6133 -5.632294 3.549249 
1 1 1    2   10    4 o  664.783   4.0173  4422.17   53.404  4379.50   74.738  4466.69   76.337  661.510   5.6490  668.056   5.7133 -6.546326 8.034543 
1 1 1    2   10    5 o  206.268   1.5862  425.446   6.5407  427.971   9.4029  423.079   9.1041  206.860   2.2728  205.675   2.2132 1.184921 3.172352 
1 1 1    2   10    6 o  259.608   1.7959  673.782   9.3219  661.604   12.999  686.678   13.376  257.194   2.5270  262.022   2.5524 -4.827728 3.591762 
1 1 1    2   10    7 o  427.452   2.6640  1827.91   22.775  1826.66   32.239  1829.14   32.177  427.307   3.7724  427.597   3.7626 -0.2903442 5.328046 
1 1 1    2   10    8 o  189.526   1.5207  358.864   5.7578  367.042   8.3779  351.545   7.9263  191.570   2.1867  187.483   2.1139 4.086823 3.041375 
1 1 1    2   10    9 o  280.497   1.9517  787.321   10.941  797.887   15.252  776.119   15.705  282.438   2.7001  278.556   2.8190 3.882141 3.903486 
1 1 1    2   10   10 o  392.338   2.2142  1539.01   17.366  1517.90   24.121  1561.73   25.021  389.547   3.0960  395.129   3.1662 -5.582001 4.428321 
1 1 1    2   10   11 o   62.110   1.9467   38.681   2.4116   41.508   3.3855   35.769   3.4361   64.420   2.6277   59.800   2.8730 4.620739 3.893450 
1 1 1    2   10   12 o  274.043   1.6644  751.083   9.1212  749.180   12.793  753.051   13.008  273.690   2.3372  274.396   2.3703 -0.7055969 3.328787 
1 1 1    2   10   13 o  420.584   2.3453  1769.21   19.725  1756.96   27.608  1781.98   28.191  419.099   3.2938  422.070   3.3396 -2.971222 4.690609 
1 1 1    2   10   14 o  153.887   1.9152  235.074   5.7295  244.317   9.3479  229.512   7.2512  156.288   2.9906  151.485   2.3934 4.802643 3.830388 
1 1 1    2   10   15 o  404.817   2.4024  1639.36   19.342  1637.94   28.916  1640.52   26.020  404.651   3.5729  404.982   3.2124 -0.3306580 4.804738 
1 1 1    2   10   16 o  174.567   1.4666  304.406   5.0856  307.820   7.6711  301.728   6.7930  175.439   2.1862  173.696   1.9554 1.742859 2.933157 
1 1 1    2   10   17 o  444.511   2.4728  1977.31   21.886  1986.38   29.625  1966.41   32.474  445.639   3.3239  443.383   3.6621 2.256165 4.945664 
1 1 1    2   10   18 o   98.877   2.2419   98.101   4.3649   99.646   5.7176   95.941   6.7576   99.816   2.8641   97.939   3.4499 1.876450 4.483833 
1 1 1    2   10   19 o   48.626   2.4301   24.132   2.3022   26.276   3.0211   21.162   3.5553   51.256   2.9471   45.996   3.8647 5.259666 4.860206 
1 1 1    2   10   20 o  316.376   1.7540  1000.58   11.094  1016.79   15.954  985.413   15.438  318.855   2.5017  313.897   2.4590 4.957031 3.507904 
1 1 1    2   10   21 o  457.113   2.4579  2088.29   22.419  2113.42   32.931  2066.57   30.607  459.672   3.5820  454.554   3.3667 5.117676 4.915853 
1 1 1    2   10   22 o   46.422   2.9557   21.121   2.7164   25.239   4.2013   18.164   3.5608   50.231   4.1819   42.612   4.1781 7.618835 5.911414 
1 1 1    2   10   23 o   24.540   3.8872   6.2906   1.9477   3.5535   2.7871   8.9033   2.7230   19.247   6.2939   29.833   4.5639 -10.58626 7.774427 
1 1 1    2   10   24 o  701.531   3.5917  4923.96   50.393  4933.62   71.408  4914.39   71.127  702.215   5.0845  700.846   5.0743 1.369324 7.183393 
1 1 1    2   10   25 o  403.380   2.1348  1627.48   17.222  1625.56   24.307  1629.42   24.405  403.141   3.0147  403.619   3.0233 -0.4786072 4.269546 
1 1 1    2   10   26 o  409.022   2.2737  1673.50   18.512  1674.21   24.996  1672.63   27.550  409.123   3.0548  408.920   3.3686 0.2029419 4.547448 
1 1 1    2   10   27 o  251.073   1.5599  630.522   7.8178  629.439   11.410  631.481   10.733  250.869   2.2740  251.278   2.1357 -0.4085999 3.119709 
1 1 1    2   10   28 o  617.499   3.1824  3811.60   39.090  3848.88   58.534  3781.60   52.518  620.205   4.7189  614.794   4.2712 5.411072 6.364834 
1 1 1    2   10   29 o  453.957   2.2671  2061.36   20.583  2067.99   29.180  2054.80   29.038  454.684   3.2088  453.231   3.2034 1.452576 4.534132 
1 1 1    2   10   30 o   85.247   1.2017   72.679   2.0484   74.431   2.9044   70.946   2.8894   86.269   1.6834   84.225   1.7153 2.043900 2.403313 
1 1 1    2   10   31 o  105.403   1.1590  111.110   2.4351  111.094   3.5935  111.124   3.3112  105.395   1.7048  105.411   1.5706 -0.1532745E-01 2.317998 
1 1 1    2   10   32 o  124.022   1.5038  154.377   3.7131  160.631   5.0806  147.206   5.4401  126.729   2.0045  121.315   2.2421 5.413902 3.007519 
1 1 1    2   10   33 o  314.746   1.6627  991.067   10.462  985.831   14.991  996.038   14.608  313.935   2.3875  315.558   2.3147 -1.623566 3.325362 
1 1 1    2   10   34 o  234.916   1.2810  551.963   6.0182  557.163   8.5196  546.784   8.5025  236.020   1.8048  233.811   1.8182 2.208893 2.561927 
1 1 1    2   10   35 o  197.954   1.3353  392.046   5.2204  392.484   6.8637  391.444   8.0407  198.089   1.7325  197.818   2.0324 0.2710571 2.670573 
1 1 1    2   10   36 o  106.917   1.0540  115.717   2.1194  118.530   2.6057  110.218   3.6432  108.864   1.1968  104.970   1.7354 3.894478 2.108013 
1 1 1    2   10   37 o  315.377   1.6794  993.732   10.519  982.923   14.035  1007.59   15.890  313.434   2.2390  317.321   2.5038 -3.887054 3.358878 
1 1 1    2   10   38 o  185.582   1.1856  344.295   4.3782  342.241   5.8937  346.824   6.5401  184.968   1.5932  186.197   1.7562 -1.228119 2.371177 
1 1 1    2   10   39 o  200.108   1.2059  400.612   4.8260  402.725   6.8245  398.499   6.8256  200.636   1.7007  199.580   1.7100 1.055862 2.411733 
1 1 1    2   10   40 o  133.469   0.9417  178.211   2.5134  179.176   3.5262  177.215   3.5834  133.837   1.3173  133.101   1.3461 0.7355957 1.883470 
1 1 1    2   10   41 o  250.572   1.4165  628.172   7.0961  621.116   9.8758  635.704   10.203  249.120   1.9821  252.024   2.0242 -2.904083 2.833067 
1 1 1    2   10   42 o  215.706   1.2462  465.536   5.3745  461.127   7.4885  470.220   7.7182  214.655   1.7443  216.758   1.7804 -2.102539 2.492459 
1 1 1    2   10   43 o  190.147   1.1243  361.631   4.2742  369.593   6.1389  354.139   5.9546  192.177   1.5972  188.117   1.5827 4.059509 2.248546 
1 1 1    2   10   44 o  128.855   0.8785  166.105   2.2627  166.535   3.2590  165.705   3.1441  129.015   1.2630  128.695   1.2215 0.3197174 1.757093 
1 1 1    2   10   45 o  110.821   0.7818  122.874   1.7327  125.388   2.4549  120.378   2.4459  111.951   1.0964  109.691   1.1149 2.260017 1.563678 
1 1 1    2   10   46 o  104.310   0.7481  108.798   1.5602  112.395   2.2351  105.379   2.1789  105.991   1.0544  102.629   1.0615 3.361717 1.496201 
1 1 1    2   10   47 o   56.323   0.6952   31.819   0.7810   33.225   1.0810   30.283   1.1295   57.629   0.9379   55.017   1.0265 2.612492 1.390478 
1 1 1    2   10   48 o   96.739   0.7222   93.658   1.3965   94.229   1.9443   93.049   2.0071   97.045   1.0017   96.433   1.0407 0.6116638 1.444469 
1 1 1    2   10   49 o   71.940   0.7188   51.809   1.0336   50.811   1.4753   52.772   1.4486   71.258   1.0352   72.622   0.9974 -1.363693 1.437502 
1 1 1    2   10   50 o   59.975   0.6161   35.987   0.7344   35.959   0.9845   36.021   1.1026   59.951   0.8211   60.000   0.9188 -0.4856873E-01 1.232231 
1 1 1    2   10   51 o   53.463   0.7795   28.219   0.7641   29.595   1.4105   27.647   0.9091   54.363   1.2973   52.564   0.8648 1.799362 1.559064 
1 1 1    2   10   52 o   96.200   0.7102   92.627   1.3661   92.250   1.9081   93.023   1.9566   96.000   0.9938   96.400   1.0148 -0.3996201 1.420422 
1 1 1    2   10   53 o   45.808   0.5851   21.079   0.5332   20.104   0.7849   21.915   0.7266   44.818   0.8756   46.797   0.7764 -1.979507 1.170234 
1 1 1    2   10   54 o   61.792   0.5402   38.156   0.6644   38.772   0.9927   37.657   0.8942   62.241   0.7974   61.344   0.7288 0.8972359 1.080323 
1 1 1    2   10   55 o   91.574   0.6505   84.009   1.1863   84.385   1.6067   83.559   1.7589   91.805   0.8751   91.342   0.9628 0.4623413 1.301048 
1 1 1    2   10   56 f   40.186   0.6434   16.101   0.4738   16.355   0.8687   15.993   0.5653   40.399   1.0752   39.973   0.7071 0.4258194 1.286874 
1 1 1    2   10   57 o   19.318   1.2946   3.7604   0.4984   3.7553   0.6769   3.7665   0.7366   19.310   1.7527   19.326   1.9058 -0.1618385E-01 2.589236 
1 1 1    2   10   58 o   15.652   1.4357   2.4728   0.4478   2.4134   0.6047   2.5450   0.6663   15.450   1.9568   15.853   2.1015 -0.4026661 2.871474 
1 1 1    2   10   59 o   31.985   0.6798   10.273   0.4343   9.9731   0.6237   10.555   0.6052   31.529   0.9891   32.441   0.9328 -0.9120388 1.359550 
1 1 1    2   10   60 o   35.197   0.6049   12.357   0.4237   13.126   0.6381   11.751   0.5667   36.167   0.8822   34.227   0.8279 1.940254 1.209783 
1 1 1    2   10   61 o   13.877   1.1654   1.9846   0.3167   1.5425   0.4516   2.4124   0.4442   12.308   1.8344   15.446   1.4379 -3.137429 2.330758 
1 1 1    2   10   62 o   24.785   0.6474   6.2352   0.3179   5.5849   0.4658   6.8023   0.4350   23.552   0.9888   26.018   0.8359 -2.465820 1.294810 
1 1 1    2   10   63 o   17.624   0.8587   3.1689   0.2943   3.2539   0.3777   3.0375   0.4695   17.955   1.0519   17.294   1.3575 0.6608791 1.717363 
1 1 1    2   10   64 o   25.638   0.5002   6.6088   0.2565   6.5506   0.3644   6.6659   0.3610   25.525   0.7138   25.751   0.7010 -0.2260838 1.000472 
1 1 1    2   10   65 o   6.3561   1.4365   0.4230   0.2059   0.4360   0.2948   0.4106   0.2876   6.4364   2.0427   6.2758   2.0201 0.1605301 2.872929 
1 1 1    2   10   66 o   17.085   0.5637   2.9299   0.1916   3.1344   0.2894   2.7703   0.2556   17.607   0.8219   16.563   0.7717 1.043528 1.127380 
1 1 1    2   10   67 o   4.3762   1.2420   0.1000   0.1705  -0.0071   0.2468   0.1978   0.2357   3.9339   1.7033   4.8186   1.8081 -0.8846965 2.484012 
1 1 1    2   10   68 o   14.363   0.5404   2.0857   0.1537   2.5155   0.2256   1.7133   0.2100   15.751   0.7163   12.974   0.8094 2.776762 1.080811 
1 1 1    2   10   69 o   6.5202   1.1315   0.4915   0.1485   0.5889   0.1983   0.3671   0.2241   7.3286   1.4029   5.7118   1.7757 1.616809 2.263039 
1 1 1    2   10   70 o   11.964   0.4927   1.4822   0.1161   1.6973   0.1601   1.2433   0.1687   12.919   0.6195   11.009   0.7662 1.910468 0.9853233 
1 1 1    2   10   71 o   13.905   0.3794   1.9637   0.1052   1.9615   0.1436   1.9662   0.1546   13.905   0.5165   13.905   0.5559 -0.6237030E-03 0.7588102 
1 1 1    2   10   72 f   3.2842   1.0018   0.0187   0.1167   0.0744   0.1898  -0.0152   0.1480   3.6562   1.5347   2.9123   1.2879 0.7438576 2.003558 
1 1 1    2   10   73 o   11.580   0.4680   1.4532   0.1030   1.0964   0.1585   1.7144   0.1356   10.215   0.7757   12.945   0.5237 -2.729795 0.9359438 
1 1 1    2   10   74 o   4.4933   0.9212   0.2586   0.0902   0.1849   0.1475   0.3026   0.1139   3.9323   1.4378   5.0543   1.1521 -1.121972 1.842428 
1 1 1    2   10   75 o   7.2161   0.5978   0.5976   0.0796   0.4589   0.1299   0.6811   0.1007   6.3736   1.0191   8.0586   0.6250 -1.685039 1.195523 
1 1 1    2   10   76 o   2.9139   0.8341   0.0636   0.0740   0.1049   0.1189   0.0375   0.0946   3.2336   1.2662   2.5942   1.0861 0.6394439 1.668166 
1 1 1    2   10   77 o   4.0931   0.7647   0.1856   0.0639   0.2800   0.1032   0.1267   0.0814   4.8709   1.0870   3.3153   1.0758 1.555668 1.529350 
1 1 1    2   10   78 o   2.4368   0.7073   0.0267   0.0594  -0.0449   0.0928   0.0763   0.0772   2.0956   0.9627   2.7780   1.0364 -0.6823735 1.414534 
1 1 1    2   10   79 o   3.0043   0.7374   0.0971   0.0529   0.1056   0.0875   0.0923   0.0663   3.1104   1.1102   2.8983   0.9709 0.2121408 1.474878 
1 1 1    2   10   80 o   3.7766   0.6425   0.1636   0.0461   0.1567   0.0802   0.1670   0.0563   3.6539   1.0443   3.8992   0.7489 -0.2453465 1.285041 
1 1 1    2   10   81 o   2.0858   0.6056   0.0193   0.0424  -0.0274   0.0689   0.0478   0.0538   1.8698   0.8491   2.3018   0.8637 -0.4320451 1.211174 
1 1 1    2   11    0 o  557.254   3.9329  3107.66   61.974  3107.66   61.974  3107.66   61.974  557.254   5.5619  557.254   5.5619 0.000000 0.000000 
1 1 1    2   11    1 o  517.218   3.6727  2677.26   37.992  2672.88   53.651  2681.67   53.806  516.794   5.1908  517.643   5.1973 -0.8491211 7.345438 
1 1 1    2   11    2 o   90.448   2.2592   81.553   4.0751   78.356   5.5183   85.388   6.0436   88.506   3.1175   92.391   3.2707 -3.884834 4.518412 
1 1 1    2   11    3 o  645.080   4.5133  4166.12   58.226  4149.04   81.890  4183.58   82.805  643.745   6.3604  646.414   6.4049 -2.668701 9.026532 
1 1 1    2   11    4 o  280.705   2.0371  788.117   11.436  785.506   16.073  790.794   16.274  280.235   2.8678  281.176   2.8940 -0.9411011 4.074243 
1 1 1    2   11    5 o  162.940   1.5003  265.515   4.8889  266.783   6.9631  264.282   6.8658  163.324   2.1317  162.557   2.1118 0.7671814 3.000643 
1 1 1    2   11    6 o  180.635   1.6715  326.434   6.0334  328.634   8.3761  324.061   8.6980  181.268   2.3104  180.001   2.4161 1.267044 3.342983 
1 1 1    2   11    7 o  665.917   3.6009  4437.47   47.954  4411.20   67.311  4464.54   68.336  663.918   5.0692  667.916   5.1156 -3.997864 7.201818 
1 1 1    2   11    8 o  256.582   1.9342  658.448   9.8389  658.778   14.937  658.196   13.076  256.635   2.9102  256.529   2.5487 0.1059875 3.868464 
1 1 1    2   11    9 f  171.542   1.5898  294.188   5.4497  291.489   7.5378  297.143   7.8881  170.719   2.2077  172.365   2.2882 -1.646896 3.179556 
1 1 1    2   11   10 o  164.287   1.5409  269.961   5.0604  270.725   7.0527  269.151   7.2651  164.527   2.1433  164.047   2.2143 0.4795380 3.081746 
1 1 1    2   11   11 o  392.508   2.1178  1540.41   16.620  1517.17   23.173  1565.01   23.851  389.462   2.9750  395.554   3.0149 -6.091370 4.235606 
1 1 1    2   11   12 o  156.717   1.2580  245.652   3.9425  242.027   5.5868  249.247   5.5643  155.566   1.7956  157.869   1.7623 -2.303635 2.515965 
1 1 1    2   11   13 o  350.661   2.3344  1229.26   16.323  1221.10   22.211  1238.84   24.070  349.400   3.1785  351.922   3.4197 -2.522095 4.668757 
1 1 1    2   11   14 o  416.591   2.3511  1735.61   19.469  1738.61   29.208  1733.21   26.116  416.909   3.5029  416.273   3.1369 0.6367493 4.702166 
1 1 1    2   11   15 o  225.843   2.0637  510.019   9.2595  509.121   12.394  511.153   13.929  225.620   2.7468  226.065   3.0808 -0.4452057 4.127463 
1 1 1    2   11   16 o  758.536   3.8874  5756.99   58.974  5761.09   83.487  5752.90   83.318  758.806   5.5012  758.267   5.4940 0.5393677 7.774786 
1 1 1    2   11   17 o  568.797   3.0971  3236.33   35.231  3241.69   50.021  3231.06   49.631  569.263   4.3935  568.330   4.3663 0.9331055 6.194186 
1 1 1    2   11   18 o  187.419   1.5269  351.139   5.6880  352.593   8.5402  349.980   7.6253  187.767   2.2742  187.071   2.0381 0.6955414 3.053784 
1 1 1    2   11   19 o  498.270   2.5524  2483.78   25.427  2460.04   36.336  2506.56   35.595  495.935   3.6633  500.605   3.5552 -4.670563 5.104864 
1 1 1    2   11   20 o  770.974   3.7763  5946.70   58.228  5933.61   82.124  5959.94   82.572  770.121   5.3319  771.826   5.3491 -1.705200 7.552629 
1 1 1    2   11   21 o  417.306   2.1221  1740.60   17.701  1772.78   25.554  1710.92   24.542  421.010   3.0348  413.601   2.9669 7.409149 4.244122 
1 1 1    2   11   22 o  366.147   2.3424  1343.17   17.043  1361.81   22.930  1320.17   25.476  368.994   3.1071  363.299   3.5062 5.694916 4.684785 
1 1 1    2   11   23 o  706.787   3.4667  4997.84   49.003  5015.54   69.589  4980.42   69.015  708.028   4.9142  705.546   4.8909 2.481750 6.933311 
1 1 1    2   11   24 o  418.606   2.5117  1752.63   20.999  1749.30   28.926  1756.34   30.532  418.189   3.4585  419.023   3.6432 -0.8341370 5.023392 
1 1 1    2   11   25 o  261.201   1.4456  682.100   7.5501  691.978   10.827  672.750   10.534  263.041   2.0581  259.361   2.0307 3.680023 2.891278 
1 1 1    2   11   26 o  676.888   3.5903  4583.73   48.084  4576.79   63.499  4593.04   73.619  676.322   4.6944  677.454   5.4335 -1.131592 7.180557 
1 1 1    2   11   27 o  255.628   1.4572  653.695   7.4481  643.732   10.601  663.408   10.467  253.704   2.0892  257.552   2.0320 -3.848953 2.914406 
1 1 1    2   11   28 o  308.324   2.0858  945.083   12.509  975.418   20.348  926.653   15.861  312.269   3.2581  304.380   2.6054 7.889008 4.171687 
1 1 1    2   11   29 o  287.714   1.6135  825.984   9.2183  843.875   13.958  812.145   12.277  290.468   2.4027  284.960   2.1541 5.507935 3.226904 
1 1 1    2   11   30 o  346.309   1.7789  1199.58   12.321  1203.07   17.448  1196.10   17.401  346.812   2.5155  345.806   2.5160 1.006256 3.557761 
1 1 1    2   11   31 o  457.065   2.2787  2089.97   20.830  2083.08   29.322  2096.99   29.597  456.305   3.2129  457.825   3.2323 -1.519897 4.557492 
1 1 1    2   11   32 o  222.849   1.7882  494.769   7.6321  489.904   9.4873  503.691   12.848  221.312   2.1434  224.385   2.8630 -3.072327 3.576432 
1 1 1    2   11   33 o  101.377   1.0401  102.603   2.1065   99.152   2.8953  106.485   3.0704   99.569   1.4539  103.185   1.4878 -3.615547 2.080260 
1 1 1    2   11   34 o  297.431   1.5426  884.934   9.1759  891.833   13.017  878.120   12.937  298.583   2.1797  296.278   2.1833 2.304596 3.085110 
1 1 1    2   11   35 o  142.345   1.0651  202.635   3.0287  203.248   4.3945  202.081   4.1799  142.549   1.5414  142.141   1.4703 0.4085388 2.130213 
1 1 1    2   11   36 o  211.952   1.2257  449.288   5.1790  450.492   7.6403  448.265   7.0445  212.212   1.8001  211.693   1.6638 0.5200043 2.451301 
1 1 1    2   11   37 o   97.530   0.8420   95.075   1.6414   96.792   2.3722   93.499   2.2736   98.374   1.2057   96.687   1.1757 1.687660 1.684058 
1 1 1    2   11   38 o  202.848   1.3061  411.376   5.1313  410.476   6.4892  412.879   8.3827  202.564   1.6018  203.131   2.0634 -0.5671539 2.612117 
1 1 1    2   11   39 o  242.169   1.4345  586.303   6.9273  579.836   9.4177  593.927   10.226  240.721   1.9561  243.617   2.0987 -2.895584 2.868972 
1 1 1    2   11   40 o   81.410   1.1644   66.166   1.8552   65.615   2.3842   67.012   2.9535   80.986   1.4720   81.835   1.8045 -0.8491898 2.328766 
1 1 1    2   11   41 o   89.550   0.9346   80.124   1.6695   81.578   2.4607   78.884   2.2726   90.300   1.3625   88.799   1.2796 1.500725 1.869199 
1 1 1    2   11   42 o   97.003   0.8225   94.103   1.5950   93.250   2.2174   95.016   2.2959   96.548   1.1483   97.457   1.1779 -0.9092484 1.645021 
1 1 1    2   11   43 o  164.153   1.0602  269.660   3.4805  270.576   4.9014  268.728   4.9433  164.435   1.4904  163.871   1.5083 0.5638885 2.120414 
1 1 1    2   11   44 o  106.279   0.8244  113.014   1.7523  113.622   2.4665  112.394   2.4898  106.568   1.1573  105.990   1.1745 0.5784531 1.648870 
1 1 1    2   11   45 o  109.122   0.9000  119.338   1.9489  120.660   2.6064  117.661   2.9350  109.813   1.1867  108.430   1.3534 1.382980 1.800020 
1 1 1    2   11   46 o   45.951   0.9658   20.925   0.8517   20.416   1.0581   21.863   1.4356   45.170   1.1712   46.733   1.5360 -1.562466 1.931575 
1 1 1    2   11   47 o  102.178   0.7970  104.455   1.6267  104.119   2.2431  104.828   2.3625  102.007   1.0995  102.350   1.1541 -0.3432312 1.594034 
1 1 1    2   11   48 o  103.513   0.7834  107.068   1.6184  104.885   2.2086  109.600   2.3783  102.378   1.0787  104.649   1.1363 -2.271553 1.566758 
1 1 1    2   11   49 o  108.809   0.7873  118.335   1.7098  116.130   2.3354  120.881   2.5100  107.721   1.0840  109.897   1.1420 -2.176704 1.574555 
1 1 1    2   11   50 o   60.962   0.6194   37.138   0.7539   36.404   1.0323   37.977   1.1036   60.318   0.8557   61.606   0.8957 -1.287468 1.238750 
1 1 1    2   11   51 o   37.696   0.6224   14.204   0.4659   14.091   0.6214   14.350   0.7039   37.526   0.8280   37.867   0.9294 -0.3413086 1.244759 
1 1 1    2   11   52 o   32.745   0.5857   10.720   0.3732   10.689   0.4754   10.772   0.6025   32.684   0.7273   32.806   0.9184 -0.1217232 1.171497 
1 1 1    2   11   53 o   64.136   0.5527   41.059   0.7046   42.095   1.0625   40.246   0.9413   64.854   0.8192   63.418   0.7421 1.435810 1.105362 
1 1 1    2   11   54 f   18.937   0.9641   3.4408   0.3510   4.1562   0.6044   3.0768   0.4311   20.354   1.4848   17.521   1.2304 2.832418 1.928296 
1 1 1    2   11   55 o   30.819   0.5803   9.5448   0.3332   9.4102   0.5884   9.6083   0.4043   30.652   0.9598   30.986   0.6524 -0.3340759 1.160526 
1 1 1    2   11   56 o   40.809   0.4906   16.614   0.3987   17.252   0.5964   16.099   0.5362   41.513   0.7183   40.105   0.6684 1.407562 0.9812387 
1 1 1    2   11   57 o   11.047   2.1174   1.2841   0.4785   1.1916   0.6502   1.3934   0.7067   10.633   2.9537   11.460   3.0347 -0.8274298 4.234846 
1 1 1    2   11   58 o   17.222   1.2828   2.9762   0.4403   2.7508   0.5939   3.2512   0.6562   16.504   1.7993   17.940   1.8288 -1.435492 2.565573 
1 1 1    2   11   59 o   17.857   1.1493   3.2221   0.4096   3.2352   0.5621   3.2073   0.5982   17.902   1.5700   17.813   1.6790 0.8928871E-01 2.298672 
1 1 1    2   11   60 o   36.938   0.6538   13.702   0.4808   13.704   0.7150   13.700   0.6496   36.933   0.9679   36.943   0.8791 -0.1002121E-01 1.307584 
1 1 1    2   11   61 o   21.065   0.7630   4.4475   0.3207   4.8256   0.4729   4.1257   0.4364   21.889   1.0802   20.240   1.0780 1.649252 1.526078 
1 1 1    2   11   62 o   49.560   0.4786   24.648   0.4719   24.653   0.7043   24.644   0.6358   49.555   0.7106   49.564   0.6414 -0.8987427E-02 0.9572287 
1 1 1    2   11   63 o   22.432   0.6883   5.1662   0.3007   5.5463   0.3924   4.6258   0.4679   23.475   0.8359   21.389   1.0938 2.085381 1.376637 
1 1 1    2   11   64 o   18.133   0.6541   3.3209   0.2371   3.3741   0.3409   3.2709   0.3301   18.272   0.9328   17.994   0.9173 0.2784214 1.308261 
1 1 1    2   11   65 o   6.4106   1.4290   0.4353   0.2042   0.4406   0.2953   0.4304   0.2828   6.4508   2.0443   6.3705   1.9974 0.8030748E-01 2.858076 
1 1 1    2   11   66 o   9.5046   1.0054   0.9598   0.1821   0.7357   0.2569   1.1860   0.2582   8.2590   1.6130   10.750   1.2007 -2.491070 2.010822 
1 1 1    2   11   67 o   7.5301   1.1502   0.6226   0.1676   0.6003   0.2499   0.6409   0.2258   7.3697   1.7245   7.6904   1.5224 -0.3206778 2.300342 
1 1 1    2   11   68 o   7.9467   0.9730   0.6753   0.1503   0.7871   0.2185   0.5749   0.2070   8.6636   1.2609   7.2298   1.4824 1.433820 1.946092 
1 1 1    2   11   69 o   14.391   0.5127   2.1197   0.1470   2.2350   0.2033   1.9932   0.2129   14.817   0.6859   13.964   0.7623 0.8535461 1.025477 
1 1 1    2   11   70 o   13.450   0.4517   1.8451   0.1215   1.8412   0.1740   1.8487   0.1697   13.433   0.6475   13.468   0.6300 -0.3473377E-01 0.9034253 
1 1 1    2   11   71 o   5.3397   1.0223   0.3331   0.1121   0.3036   0.1653   0.3583   0.1527   5.0999   1.5129   5.5795   1.3752 -0.4795794 2.044502 
1 1 1    2   11   72 o   5.9826   0.8539   0.4053   0.1000   0.3491   0.1455   0.4557   0.1377   5.4703   1.3388   6.4948   1.0604 -1.024559 1.707805 
1 1 1    2   11   73 o   12.249   0.3619   1.5213   0.0878   1.6583   0.1356   1.4222   0.1153   12.706   0.5336   11.792   0.4889 0.9142904 0.7237114 
1 1 1    2   11   74 o   6.7369   0.6035   0.4916   0.0808   0.5756   0.1191   0.4202   0.1099   7.2892   0.8169   6.1846   0.8886 1.104574 1.207074 
1 1 1    2   11   75 f   3.0208   0.8837   0.0654   0.0847   0.1001   0.1389   0.0448   0.1069   3.2953   1.3402   2.7464   1.1523 0.5489049 1.767447 
1 1 1    2   11   76 o   3.4820   0.8866   0.1322   0.0785   0.1842   0.1232   0.0968   0.1018   3.8727   1.3233   3.0913   1.1803 0.7814260 1.773185 
1 1 1    2   11   77 o   3.8151   0.8243   0.1757   0.0685   0.1661   0.1065   0.1823   0.0893   3.7159   1.2304   3.9144   1.0974 -0.1984971 1.648676 
1 1 1    2   11   78 o   4.4526   0.6913   0.2311   0.0591   0.2128   0.0928   0.2436   0.0765   4.2317   1.0902   4.6735   0.8504 -0.4418492 1.382616 
1 1 1    2   11   79 o   2.3115   0.7083   0.0046   0.0588   0.0355   0.0962  -0.0139   0.0744   2.5944   1.0911   2.0285   0.9034 0.5658858 1.416543 
1 1 1    2   11   80 o   3.0531   0.7220   0.1034   0.0501   0.0987   0.0884   0.1057   0.0608   3.0484   1.1129   3.0578   0.9200 -0.9431839E-02 1.443938 
1 1 1    2   11   81 o   2.8333   0.6536   0.0887   0.0450   0.0450   0.0703   0.1190   0.0585   2.4282   0.9666   3.2385   0.8801 -0.8103316 1.307254 
1 1 1    2   12    0 o   48.320   2.9152   23.860   3.9285   23.860   3.9285   23.860   3.9285   48.320   4.1227   48.320   4.1227 0.000000 0.000000 
1 1 1    2   12    1 o  157.484   2.0345  248.104   6.4070  253.090   9.0565  243.107   9.0654  159.069   2.8467  155.900   2.9074 3.169586 4.069021 
1 1 1    2   12    2 o  183.807   1.4202  337.787   5.2202  344.133   7.4617  331.704   7.3057  185.497   2.0113  182.117   2.0058 3.380432 2.840480 
1 1 1    2   12    3 o  446.046   2.4964  1990.27   22.270  1993.97   31.548  1986.60   31.440  446.458   3.5332  445.632   3.5276 0.8260803 4.992744 
1 1 1    2   12    4 o  341.892   2.1116  1170.80   14.405  1195.69   19.833  1143.01   20.957  345.746   2.8682  338.037   3.0998 7.708466 4.223187 
1 1 1    2   12    5 o  190.694   1.7435  363.196   6.5358  360.971   8.4812  366.450   10.256  189.979   2.2321  191.409   2.6790 -1.430450 3.487042 
1 1 1    2   12    6 o  174.133   1.3959  303.271   4.8611  306.708   6.8696  299.824   6.8795  175.121   1.9614  173.145   1.9866 1.976639 2.791742 
1 1 1    2   12    7 o  327.278   2.1159  1071.68   13.834  1064.84   20.018  1077.93   19.139  326.277   3.0676  328.280   2.9151 -2.003265 4.231782 
1 1 1    2   12    8 f  306.155   1.7463  935.584   10.676  969.009   15.642  906.437   14.606  311.263   2.5126  301.047   2.4259 10.21555 3.492614 
1 1 1    2   12    9 o  120.268   1.3708  144.624   3.2968  146.745   4.7093  142.585   4.6170  121.132   1.9439  119.403   1.9334 1.728905 2.741614 
1 1 1    2   12   10 o  305.388   2.1199  933.117   12.931  938.780   17.868  926.890   18.738  306.363   2.9162  304.414   3.0777 1.949860 4.239862 
1 1 1    2   12   11 o  587.824   2.9243  3456.68   34.380  3448.36   48.492  3465.09   48.749  587.113   4.1297  588.535   4.1416 -1.422363 5.848666 
1 1 1    2   12   12 o  435.062   2.2205  1892.89   19.319  1910.15   27.593  1876.30   27.056  437.007   3.1570  433.118   3.1234 3.889343 4.441026 
1 1 1    2   12   13 o   80.674   1.6314   64.650   2.6000   67.822   4.0441   62.414   3.3946   82.349   2.4554   78.999   2.1485 3.350357 3.262705 
1 1 1    2   12   14 o  324.468   1.8239  1054.01   11.805  1036.89   17.253  1069.08   16.187  321.987   2.6791  326.949   2.4755 -4.962219 3.647711 
1 1 1    2   12   15 o  408.135   2.0993  1665.76   17.134  1680.22   24.459  1651.83   24.008  409.873   2.9837  406.397   2.9538 3.476227 4.198527 
1 1 1    2   12   16 o  342.659   2.2119  1173.93   15.150  1162.23   21.044  1186.52   21.829  340.888   3.0867  344.431   3.1689 -3.542633 4.423737 
1 1 1    2   12   17 o  218.262   1.5676  476.783   6.7938  479.486   9.0940  473.368   10.220  218.964   2.0766  217.561   2.3488 1.403412 3.135129 
1 1 1    2   12   18 o  211.065   1.8266  445.690   7.6726  447.154   10.359  443.911   11.419  211.450   2.4496  210.680   2.7101 0.7702942 3.653130 
1 1 1    2   12   19 o  991.674   4.8320  9841.73   95.835  9869.52  135.971  9814.28  135.095  993.065   6.8461  990.284   6.8210 2.780212 9.664099 
1 1 1    2   12   20 o  562.682   3.3270  3168.33   37.402  3144.79   54.022  3190.02   51.836  560.668   4.8176  564.696   4.5897 -4.028320 6.653954 
1 1 1    2   12   21 o  551.955   2.7447  3047.26   30.297  3031.61   42.576  3063.32   43.123  550.520   3.8669  553.390   3.8962 -2.870178 5.489371 
1 1 1    2   12   22 o   96.663   1.3590   93.371   2.6255   95.340   3.7986   91.570   3.6330   97.638   1.9453   95.688   1.8984 1.950180 2.718052 
1 1 1    2   12   23 o  359.061   1.9073  1289.16   13.677  1295.38   19.895  1283.58   18.834  359.880   2.7641  358.241   2.6287 1.638611 3.814511 
1 1 1    2   12   24 o  260.473   1.5290  678.666   7.9363  680.000   10.781  677.086   11.726  260.754   2.0672  260.192   2.2533 0.5619202 3.057939 
1 1 1    2   12   25 o  203.145   1.3149  412.811   5.3335  414.430   7.3448  411.005   7.7576  203.567   1.8040  202.723   1.9134 0.8440247 2.629726 
1 1 1    2   12   26 o  646.376   3.3320  4180.58   42.897  4180.44   58.090  4180.74   63.617  646.383   4.4934  646.370   4.9211 0.1300049E-01 6.663966 
1 1 1    2   12   27 o  436.121   2.1962  1902.56   19.156  1902.90   27.075  1902.22   27.106  436.160   3.1038  436.083   3.1079 0.7754517E-01 4.392365 
1 1 1    2   12   28 o  512.154   2.5442  2623.71   26.056  2601.16   36.477  2647.20   37.233  509.909   3.5768  514.399   3.6191 -4.490387 5.088363 
1 1 1    2   12   29 o  357.174   1.9177  1276.12   13.656  1275.69   20.128  1276.48   18.588  357.114   2.8181  357.234   2.6016 -0.1194153 3.835431 
1 1 1    2   12   30 o  359.656   1.9316  1292.87   13.823  1304.48   20.659  1283.46   18.601  361.111   2.8604  358.201   2.5965 2.909271 3.863147 
1 1 1    2   12   31 o  276.276   1.4782  763.385   8.1675  769.755   11.626  757.177   11.477  277.414   2.0954  275.139   2.0857 2.275635 2.956445 
1 1 1    2   12   32 o  137.239   1.2126  188.458   3.3228  189.813   4.5785  186.949   4.8300  137.762   1.6617  136.717   1.7664 1.044876 2.425217 
1 1 1    2   12   33 o   81.509   1.2412   66.977   1.9944   69.942   2.6423   63.051   3.0405   83.623   1.5799   79.394   1.9148 4.229752 2.482455 
1 1 1    2   12   34 o  202.513   1.2555  410.668   5.0748  417.848   6.9953  402.691   7.3735  204.386   1.7113  200.640   1.8375 3.745377 2.510951 
1 1 1    2   12   35 o  298.011   1.5356  888.232   9.1486  878.754   12.727  898.366   13.160  296.368   2.1472  299.654   2.1958 -3.285828 3.071162 
1 1 1    2   12   36 o  326.428   1.8062  1065.73   11.785  1049.45   16.331  1083.43   17.023  323.831   2.5216  329.026   2.5868 -5.194427 3.612465 
1 1 1    2   12   37 o  278.104   1.4339  773.716   7.9744  783.465   11.389  764.339   11.169  279.822   2.0350  276.386   2.0206 3.435547 2.867789 
1 1 1    2   12   38 o   45.321   1.0187   20.518   0.9227   21.624   1.3320   19.498   1.2794   46.493   1.4325   44.149   1.4489 2.344257 2.037499 
1 1 1    2   12   39 o  137.406   0.9068  188.875   2.4900  189.173   3.4567  188.554   3.5899  137.520   1.2568  137.292   1.3074 0.2270203 1.813503 
1 1 1    2   12   40 o  220.779   1.3620  487.652   6.0104  482.134   8.3386  493.618   8.6712  219.483   1.8996  222.076   1.9523 -2.593277 2.723970 
1 1 1    2   12   41 o  194.635   1.2641  379.115   4.9092  378.497   6.7131  379.826   7.1976  194.471   1.7260  194.800   1.8474 -0.3293762 2.528257 
1 1 1    2   12   42 o  107.792   0.9643  116.268   2.0705  116.368   2.8060  116.148   3.0679  107.846   1.3009  107.738   1.4238 0.1078720 1.928582 
1 1 1    2   12   43 o   31.441   1.4170   9.9117   0.8896   9.3280   1.2629   10.486   1.2534   30.519   2.0691   32.362   1.9365 -1.842632 2.833931 
1 1 1    2   12   44 o   18.656   2.0707   3.4871   0.7720   3.3151   1.0694   3.6742   1.1156   18.176   2.9418   19.136   2.9150 -0.9597473 4.141403 
1 1 1    2   12   45 o   60.261   0.7920   36.346   0.9540   36.729   1.3318   35.942   1.3673   60.588   1.0990   59.935   1.1407 0.6532745 1.583998 
1 1 1    2   12   46 o   63.059   0.7506   39.786   0.9466   39.736   1.3287   39.837   1.3488   63.019   1.0542   63.099   1.0688 -0.7962799E-01 1.501221 
1 1 1    2   12   47 o   71.747   0.6759   51.525   0.9690   52.008   1.3445   51.002   1.3977   72.098   0.9324   71.396   0.9789 0.7022858 1.351875 
1 1 1    2   12   48 o   78.542   0.7330   61.457   1.1384   63.501   1.7598   59.987   1.4927   79.656   1.1047   77.428   0.9639 2.228333 1.466095 
1 1 1    2   12   49 o   85.269   0.6480   72.716   1.1044   71.677   1.5327   73.837   1.5928   84.637   0.9055   85.901   0.9271 -1.264366 1.295908 
1 1 1    2   12   50 o   28.786   0.7863   8.2209   0.4457   7.8922   0.5767   8.7087   0.7026   28.080   1.0268   29.492   1.1911 -1.412212 1.572567 
1 1 1    2   12   51 o   83.563   0.6050   69.892   1.0105   70.226   1.4074   69.536   1.4517   83.771   0.8400   83.356   0.8708 0.4151764 1.209939 
1 1 1    2   12   52 o   9.5153   1.8558   0.9411   0.3609   0.9601   0.4692   0.9135   0.5650   9.5812   2.4409   9.4493   2.7960 0.1318464 3.711572 
1 1 1    2   12   53 o   24.179   0.6944   5.8033   0.3286   5.6187   0.4202   6.0942   0.5274   23.691   0.8867   24.667   1.0690 -0.9761963 1.388894 
1 1 1    2   12   54 o   35.441   0.4961   12.567   0.3513   13.337   0.5019   11.828   0.4920   36.505   0.6874   34.377   0.7155 2.128273 0.9922107 
1 1 1    2   12   55 o   8.6931   1.9372   0.7777   0.3501   0.4971   0.7383   0.8591   0.3976   8.3384   3.1806   9.0477   2.2126 -0.7093134 3.874461 
1 1 1    2   12   56 o   38.090   0.4945   14.530   0.3756   14.457   0.5514   14.593   0.5132   37.998   0.7255   38.181   0.6720 -0.1821594 0.9889051 
1 1 1    2   12   57 o   15.144   1.3977   2.3702   0.3915   2.4612   0.4765   2.1809   0.6868   15.636   1.5236   14.652   2.3438 0.9842329 2.795494 
1 1 1    2   12   58 o   30.953   0.7634   9.6268   0.4720   9.8080   0.6549   9.4310   0.6809   31.260   1.0475   30.646   1.1108 0.6137962 1.526791 
1 1 1    2   12   59 o   24.992   0.8305   6.3082   0.4134   6.6377   0.5697   5.9415   0.6009   25.692   1.1087   24.291   1.2369 1.401104 1.661074 
1 1 1    2   12   60 o   27.306   0.7548   7.4762   0.4114   7.9230   0.6058   7.0940   0.5603   28.059   1.0796   26.554   1.0551 1.504702 1.509515 
1 1 1    2   12   61 o   30.551   0.5939   9.3765   0.3620   9.3336   0.4944   9.4261   0.5316   30.481   0.8110   30.621   0.8679 -0.1405029 1.187899 
1 1 1    2   12   62 o   17.673   0.8791   3.1664   0.3102   3.2030   0.4276   3.1258   0.4507   17.788   1.2018   17.558   1.2835 0.2305870 1.758271 
1 1 1    2   12   63 o   33.860   0.4802   11.534   0.3238   11.672   0.4398   11.370   0.4784   34.090   0.6451   33.630   0.7113 0.4601364 0.9603122 
1 1 1    2   12   64 o   14.659   0.7661   2.1842   0.2244   2.2821   0.3171   2.0859   0.3177   14.994   1.0573   14.324   1.1088 0.6695318 1.532115 
1 1 1    2   12   65 o   5.0298   1.3666   0.1834   0.1966   0.2803   0.2822   0.0921   0.2739   5.5037   1.9911   4.5559   1.8724 0.9477906 2.733147 
1 1 1    2   12   66 o   12.760   0.6796   1.6574   0.1732   1.5481   0.2421   1.7722   0.2480   12.324   0.9821   13.197   0.9397 -0.8721075 1.359291 
1 1 1    2   12   67 o   10.285   0.7999   1.0857   0.1636   1.2652   0.2418   0.9342   0.2221   11.075   1.0917   9.4952   1.1693 1.579751 1.599732 
1 1 1    2   12   68 o   8.1386   0.9500   0.7214   0.1483   0.5931   0.2140   0.8399   0.2057   7.3096   1.5150   8.9677   1.1466 -1.658123 1.899981 
1 1 1    2   12   69 o   6.2924   1.0883   0.4394   0.1410   0.2657   0.1894   0.6553   0.2112   4.9165   1.6409   7.6684   1.4302 -2.751893 2.176678 
1 1 1    2   12   70 o   10.317   0.5972   1.1066   0.1230   1.1514   0.1717   1.0594   0.1763   10.546   0.8142   10.089   0.8740 0.4566565 1.194442 
1 1 1    2   12   71 f   8.5496   0.6366   0.7638   0.1083   0.8812   0.1597   0.6638   0.1474   9.1675   0.8708   7.9316   0.9290 1.235897 1.273281 
1 1 1    2   12   72 o   3.9376   1.0199   0.1633   0.1058   0.2113   0.1560   0.1224   0.1439   4.2721   1.4866   3.6032   1.3968 0.6689045 2.039863 
1 1 1    2   12   73 o   4.6280   0.9300   0.2633   0.0906   0.2948   0.1292   0.2329   0.1270   4.9069   1.2967   4.3491   1.3334 0.5577574 1.859949 
1 1 1    2   12   74 o   3.3036   0.9394   0.1022   0.0968   0.0558   0.1446   0.1398   0.1304   3.0766   1.3174   3.5305   1.3395 -0.4539907 1.878756 
1 1 1    2   12   75 o   5.6007   0.7951   0.3810   0.0864   0.2714   0.1276   0.4737   0.1173   4.6382   1.3153   6.5633   0.8937 -1.925028 1.590157 
1 1 1    2   12   76 o   6.4148   0.6137   0.4779   0.0712   0.3350   0.1090   0.5846   0.0942   5.3667   1.0527   7.4629   0.6309 -2.096207 1.227301 
1 1 1    2   12   77 o   5.2907   0.6298   0.3155   0.0634   0.2837   0.0973   0.3389   0.0836   4.9497   1.0180   5.6318   0.7418 -0.6820798 1.259582 
1 1 1    2   12   78 o   2.1058   0.6801  -0.0362   0.0637  -0.0666   0.1001  -0.0154   0.0827   2.0850   0.9740   2.1265   0.9496 -0.4153275E-01 1.360290 
1 1 1    2   12   79 o   2.2414   0.6859   0.0091   0.0555   0.0048   0.0889   0.0118   0.0709   2.3227   1.0142   2.1601   0.9237 0.1625421 1.371780 
1 1 1    2   12   80 o   2.4030   0.6977   0.0363   0.0512   0.0348   0.0897   0.0370   0.0624   2.5308   1.0584   2.2752   0.9092 0.2556107 1.395324 
1 1 1    2   13    0 o   71.618   2.2996   51.616   4.6375   51.616   4.6375   51.616   4.6375   71.618   3.2521   71.618   3.2521 0.000000 0.000000 
1 1 1    2   13    1 o  135.428   1.7177  183.858   4.5776  185.846   5.9798  181.044   7.1143  136.317   2.1934  134.540   2.6439 1.776520 3.435300 
1 1 1    2   13    2 o  495.958   2.5065  2460.39   24.861  2474.47   35.390  2446.67   34.933  497.358   3.5578  494.557   3.5317 2.801025 5.013088 
1 1 1    2   13    3 o   77.099   1.8719   59.451   2.8863   59.112   4.0643   59.795   4.0997   76.878   2.6434   77.320   2.6511 -0.4428940 3.743770 
1 1 1    2   13    4 o   70.237   2.2606   49.291   3.1609   49.893   4.7144   48.799   4.2605   70.625   3.3376   69.848   3.0498 0.7769241 4.521184 
1 1 1    2   13    5 o   36.352   3.5065   13.222   2.5492   13.324   3.6279   13.122   3.5828   36.491   4.9710   36.213   4.9468 0.2783279 7.012904 
1 1 1    2   13    6 o  162.113   1.6811  262.836   5.4503  262.259   7.6736  263.424   7.7427  161.933   2.3694  162.292   2.3854 -0.3592987 3.362170 
1 1 1    2   13    7 o  130.276   1.4116  169.699   3.6774  167.529   5.1528  171.952   5.2499  129.427   1.9906  131.124   2.0019 -1.697067 2.823140 
1 1 1    2   13    8 o  363.784   2.1036  1323.61   15.304  1318.89   21.551  1328.41   21.738  363.130   2.9673  364.438   2.9824 -1.308075 4.207102 
1 1 1    2   13    9 o  586.573   3.2063  3442.14   37.615  3444.73   53.237  3439.55   53.154  586.794   4.5363  586.352   4.5326 0.4414063 6.412677 
1 1 1    2   13   10 o  503.194   2.6518  2532.52   26.685  2517.91   37.439  2547.61   38.044  501.719   3.7311  504.669   3.7692 -2.949402 5.303592 
1 1 1    2   13   11 o  245.743   2.0506  601.943   9.7361  596.172   12.245  611.862   16.054  244.152   2.5076  247.334   3.2454 -3.182159 4.101301 
1 1 1    2   13   12 o  416.504   2.4713  1735.16   20.586  1729.62   29.177  1740.65   29.048  415.842   3.5082  417.167   3.4816 -1.324890 4.942570 
1 1 1    2   13   13 o  695.862   3.5819  4844.07   49.848  4869.32   70.906  4819.40   70.093  697.653   5.0817  694.070   5.0494 3.582947 7.163846 
1 1 1    2   13   14 o  144.605   1.6951  208.955   4.8999  214.436   7.0666  203.879   6.8002  146.430   2.4130  142.780   2.3814 3.649872 3.390184 
1 1 1    2   13   15 o  255.445   1.7785  651.581   9.0553  640.973   12.263  664.302   13.429  253.163   2.4219  257.727   2.6053 -4.564072 3.557091 
1 1 1    2   13   16 o  248.937   2.4696  620.334   12.196  623.943   16.271  615.707   18.424  249.767   3.2573  248.107   3.7130 1.660324 4.939248 
1 1 1    2   13   17 o  358.894   1.9744  1288.39   14.116  1290.16   19.138  1286.27   20.906  359.167   2.6642  358.621   2.9147 0.5460205 3.948876 
1 1 1    2   13   18 o  866.665   4.2390  7515.74   73.475  7537.00  104.246  7494.76  103.575  867.882   6.0058  865.449   5.9839 2.433044 8.477975 
1 1 1    2   13   19 o   88.136   1.9409   77.673   3.4088   77.486   4.6246   77.896   5.0444   88.020   2.6270   88.252   2.8579 -0.2313538 3.881873 
1 1 1    2   13   20 o  397.904   2.2585  1583.83   17.884  1581.38   26.646  1585.85   24.125  397.619   3.3507  398.189   3.0293 -0.5700684 4.517087 
1 1 1    2   13   21 o  392.763   2.0223  1542.79   15.884  1552.05   22.639  1533.82   22.292  393.922   2.8735  391.604   2.8463 2.318329 4.044566 
1 1 1    2   13   22 o  593.506   3.2376  3523.96   38.234  3520.48   51.518  3528.22   57.045  593.196   4.3424  593.816   4.8033 -0.6202393 6.475192 
1 1 1    2   13   23 f  324.640   1.7644  1053.86   11.440  1058.22   16.640  1049.95   15.753  325.276   2.5579  324.004   2.4309 1.271088 3.528760 
1 1 1    2   13   24 o  228.277   1.4230  521.630   6.4839  529.396   8.9339  512.988   9.4251  230.074   1.9415  226.479   2.0808 3.595245 2.845907 
1 1 1    2   13   25 o  366.608   1.8966  1344.23   13.906  1351.48   19.766  1337.11   19.568  367.588   2.6886  365.628   2.6759 1.959747 3.793281 
1 1 1    2   13   26 o  497.190   2.6020  2471.20   25.739  2455.57   34.626  2490.50   38.480  495.445   3.4944  498.936   3.8562 -3.490875 5.203991 
1 1 1    2   13   27 o  547.836   2.7153  3001.68   29.741  3043.40   42.699  2962.36   41.450  551.529   3.8709  544.142   3.8088 7.387451 5.430560 
1 1 1    2   13   28 o  124.383   1.2234  154.821   3.0416  150.942   4.3407  158.563   4.2632  122.851   1.7667  125.915   1.6929 -3.063919 2.446844 
1 1 1    2   13   29 o  206.744   1.3031  427.538   5.3744  426.883   7.8836  428.108   7.3460  206.594   1.9080  206.893   1.7753 -0.2985229 2.606180 
1 1 1    2   13   30 o  218.948   1.3107  478.997   5.7280  486.588   8.3995  472.399   7.8314  220.567   1.9041  217.329   1.8017 3.237534 2.621404 
1 1 1    2   13   31 o  222.148   1.3725  493.819   6.0404  492.055   9.1887  495.161   8.0157  221.795   2.0714  222.501   1.8013 -0.7060242 2.745083 
1 1 1    2   13   32 o  244.179   1.3386  596.268   6.5365  606.543   9.3221  586.329   9.1679  246.248   1.8928  242.110   1.8933 4.138077 2.677236 
1 1 1    2   13   33 o  307.770   1.6599  947.934   10.179  950.307   13.818  945.118   15.051  308.199   2.2417  307.342   2.4486 0.8564453 3.319779 
1 1 1    2   13   34 o  191.052   1.1682  365.406   4.4429  368.241   6.0124  361.996   6.5944  191.872   1.5668  190.233   1.7333 1.639297 2.336430 
1 1 1    2   13   35 o  219.734   1.2055  482.982   5.2978  486.763   7.5132  479.244   7.4714  220.590   1.7030  218.879   1.7067 1.710495 2.411050 
1 1 1    2   13   36 f   60.969   1.0588   37.150   1.2904   35.409   1.7968   39.004   1.8542   59.496   1.5100   62.443   1.4847 -2.947670 2.117687 
1 1 1    2   13   37 o  139.410   0.9725  194.160   2.6992  191.865   3.6372  196.973   4.0270  138.496   1.3131  140.324   1.4349 -1.827484 1.945044 
1 1 1    2   13   38 o   17.395   2.5738   3.0962   0.8851   4.0156   1.2820   2.2588   1.2235   20.020   3.2019   14.770   4.0305 5.249373 5.147511 
1 1 1    2   13   39 o  187.833   1.2051  352.989   4.5206  354.129   6.5784  351.968   6.2226  188.117   1.7485  187.549   1.6589 0.5683746 2.410239 
1 1 1    2   13   40 o  144.124   0.9878  207.477   2.8179  205.436   3.7185  210.229   4.3186  143.298   1.2975  144.949   1.4897 -1.651321 1.975503 
1 1 1    2   13   41 o   75.127   1.1473   56.650   1.7156   58.393   2.3363   54.609   2.5274   76.388   1.5292   73.866   1.7108 2.522636 2.294669 
1 1 1    2   13   42 o   9.3337   2.8412  -0.2137   0.9693   0.2657   1.4160  -0.6364   1.3297   10.230   4.2366   8.4378   3.7869 1.791818 5.682404 
1 1 1    2   13   43 o   50.870   0.9571   25.914   0.9729   25.409   1.3976   26.389   1.3551   50.388   1.3869   51.352   1.3194 -0.9642525 1.914199 
1 1 1    2   13   44 o  115.183   0.8410  132.761   1.9370  133.222   2.7189  132.286   2.7604  115.387   1.1781  114.979   1.2004 0.4075928 1.681952 
1 1 1    2   13   45 o   44.877   0.8818   20.157   0.7913   20.286   1.1113   20.024   1.1271   45.023   1.2341   44.731   1.2598 0.2916985 1.763581 
1 1 1    2   13   46 o   19.649   1.6297   3.9482   0.6246   4.8710   0.8746   2.9874   0.8924   22.046   1.9835   17.252   2.5864 4.794144 3.259390 
1 1 1    2   13   47 o   81.795   0.6688   66.941   1.0939   66.870   1.5324   67.014   1.5621   81.752   0.9372   81.838   0.9544 -0.8669281E-01 1.337615 
1 1 1    2   13   48 o   74.215   0.6410   55.078   0.9506   54.396   1.3128   55.831   1.3783   73.732   0.8903   74.697   0.9226 -0.9648590 1.282089 
1 1 1    2   13   49 o  122.667   0.7683  150.611   1.8841  150.308   2.6257  150.933   2.7051  122.542   1.0713  122.793   1.1015 -0.2511139 1.536564 
1 1 1    2   13   50 o   53.467   0.5855   28.517   0.6220   27.862   0.8291   29.359   0.9406   52.769   0.7856   54.164   0.8683 -1.394871 1.170949 
1 1 1    2   13   51 f   71.204   0.5763   50.741   0.8204   50.844   1.1430   50.633   1.1781   71.279   0.8018   71.129   0.8281 0.1497650 1.152693 
1 1 1    2   13   52 f   31.952   0.6187   10.209   0.3875   10.165   0.4999   10.274   0.6132   31.870   0.7843   32.034   0.9571 -0.1639843 1.237444 
1 1 1    2   13   53 o   50.713   0.5348   25.714   0.5410   26.105   0.7969   25.380   0.7367   51.069   0.7802   50.358   0.7315 0.7112007 1.069505 
1 1 1    2   13   54 o   50.665   0.5477   25.619   0.5433   26.072   0.8648   25.324   0.6983   51.028   0.8474   50.302   0.6941 0.7260704 1.095372 
1 1 1    2   13   55 o   20.985   0.6212   4.4465   0.2509   4.5463   0.3167   4.2782   0.4114   21.309   0.7430   20.661   0.9956 0.6478024 1.242316 
1 1 1    2   13   56 o   62.554   0.4677   39.176   0.5851   38.838   0.8247   39.518   0.8302   62.283   0.6621   62.826   0.6607 -0.5432854 0.9353780 
1 1 1    2   13   57 o   33.355   0.6522   11.265   0.3863   11.397   0.4536   10.915   0.7372   33.736   0.6723   32.974   1.1179 0.7625084 1.304442 
1 1 1    2   13   58 o   27.338   0.8107   7.5345   0.4418   7.8506   0.6094   7.1840   0.6416   27.952   1.0900   26.725   1.2004 1.226568 1.621438 
1 1 1    2   13   59 o   40.248   0.5983   16.260   0.4812   17.165   0.6841   15.375   0.6770   41.359   0.8270   39.137   0.8649 2.222282 1.196640 
1 1 1    2   13   60 o   28.595   0.6955   8.2206   0.3975   8.6605   0.5701   7.8045   0.5545   29.341   0.9715   27.850   0.9955 1.491938 1.390925 
1 1 1    2   13   61 o   31.302   0.5821   9.8287   0.3631   9.6046   0.4908   10.100   0.5397   30.915   0.7938   31.690   0.8515 -0.7752056 1.164153 
1 1 1    2   13   62 o   29.875   0.5615   8.9820   0.3339   9.0132   0.4514   8.9442   0.4963   29.942   0.7539   29.809   0.8324 0.1323719 1.123040 
1 1 1    2   13   63 o   6.3814   1.5530   0.3783   0.2550   0.5941   0.3519   0.1393   0.3702   7.4167   2.2091   5.3460   2.1834 2.070701 3.106020 
1 1 1    2   13   64 o   9.2051   1.3201   0.9208   0.2340   0.9401   0.3173   0.8978   0.3464   9.3493   1.7616   9.0609   1.9667 0.2883759 2.640261 
1 1 1    2   13   65 o   10.697   0.9921   1.2032   0.2086   1.3315   0.2815   1.0468   0.3107   11.380   1.2367   10.013   1.5516 1.367521 1.984154 
1 1 1    2   13   66 o   20.260   0.4477   4.1256   0.1810   3.8312   0.2474   4.4652   0.2657   19.485   0.6348   21.036   0.6314 -1.551491 0.8953813 
1 1 1    2   13   67 o   4.2190   1.2981   0.0126   0.2022  -0.1553   0.3568   0.0920   0.2454   4.1674   1.9033   4.2706   1.7658 -0.1031222 2.596270 
1 1 1    2   13   68 o   5.4971   1.3619   0.3067   0.1742   0.4205   0.3148   0.2564   0.2091   6.0639   2.1115   4.9303   1.7207 1.133546 2.723869 
1 1 1    2   13   69 o   12.255   0.6463   1.5554   0.1555   1.5992   0.2454   1.5259   0.2011   12.355   0.9933   12.154   0.8272 0.2015219 1.292570 
1 1 1    2   13   70 o   6.4306   1.0771   0.4953   0.1338   0.4367   0.2205   0.5294   0.1682   5.9875   1.7389   6.8737   1.2716 -0.8862395 2.154224 
1 1 1    2   13   71 o   13.731   0.4509   1.9709   0.1161   1.8423   0.1988   2.0375   0.1431   13.314   0.7465   14.147   0.5058 -0.8330154 0.9017360 
1 1 1    2   13   72 o   7.4662   0.7227   0.5958   0.1056   0.6934   0.1718   0.5364   0.1340   7.9011   1.0871   7.0312   0.9527 0.8698769 1.445436 
1 1 1    2   13   73 f   6.0254   0.8238   0.4266   0.0944   0.4391   0.1532   0.4190   0.1198   5.9323   1.3254   6.1185   0.9788 -0.1861629 1.647631 
1 1 1    2   13   74 o   2.5515   0.8014  -0.0033   0.0821  -0.0298   0.1224   0.0183   0.1107   2.4850   1.1293   2.6180   1.1373 -0.1330097 1.602711 
1 1 1    2   13   75 o   3.2099   0.8333   0.1083   0.0736   0.0486   0.1105   0.1560   0.0987   2.7988   1.1726   3.6210   1.1844 -0.8222198 1.666689 
1 1 1    2   13   76 o   2.9611   0.8080   0.0796   0.0687   0.1184   0.1011   0.0464   0.0936   3.2736   1.1908   2.6486   1.0924 0.6250503 1.615945 
1 1 1    2   13   77 o   6.2312   0.4491   0.4071   0.0559   0.4226   0.0815   0.3933   0.0768   6.3395   0.6430   6.1230   0.6271 0.2165256 0.8981356 
1 1 1    2   13   78 o   2.5854   0.7191   0.0313   0.0582   0.1147   0.0899  -0.0288   0.0763   3.2046   1.1274   1.9662   0.8930 1.238395 1.438180 
1 1 1    2   13   79 o   4.0736   0.6436   0.1981   0.0521   0.1302   0.0820   0.2440   0.0674   3.3530   1.0785   4.7942   0.7027 -1.441217 1.287194 
1 1 1    2   13   80 o   4.0831   0.5561   0.1843   0.0425   0.1755   0.0710   0.1892   0.0530   3.9183   0.9206   4.2479   0.6242 -0.3295929 1.112275 
1 1 1    2   14    0 o  470.968   2.3959  2218.72   31.912  2218.72   31.912  2218.72   31.912  470.968   3.3883  470.968   3.3883 0.000000 0.000000 
1 1 1    2   14    1 o  714.563   3.5257  5108.64   50.386  5101.08   71.108  5116.27   71.406  714.033   4.9793  715.094   4.9928 -1.060791 7.051332 
1 1 1    2   14    2 o   80.158   1.6514   64.252   2.6471   63.776   3.7071   64.747   3.7811   79.855   2.3211   80.461   2.3497 -0.6055450 3.302804 
1 1 1    2   14    3 o  739.458   3.6424  5470.86   53.868  5456.26   75.934  5485.65   76.429  738.465   5.1414  740.450   5.1610 -1.985046 7.284859 
1 1 1    2   14    4 o  173.986   1.7296  302.523   6.0164  311.815   8.6504  293.817   8.3733  176.572   2.4495  171.401   2.4426 5.171646 3.459263 
1 1 1    2   14    5 o  511.541   2.5824  2616.77   26.414  2647.00   37.830  2588.00   36.898  514.422   3.6769  508.659   3.6270 5.763306 5.164759 
1 1 1    2   14    6 o  355.605   1.8879  1264.15   13.422  1284.93   19.299  1244.67   18.680  358.435   2.6921  352.776   2.6476 5.659119 3.775842 
1 1 1    2   14    7 o  363.741   2.0084  1323.27   14.611  1323.54   20.669  1323.00   20.657  363.778   2.8409  363.704   2.8398 0.7403564E-01 4.016850 
1 1 1    2   14    8 o  742.031   3.8181  5508.87   56.662  5493.66   79.912  5524.25   80.355  741.001   5.3922  743.060   5.4070 -2.058960 7.636178 
1 1 1    2   14    9 o  273.806   1.9207  749.862   10.517  744.147   14.947  755.464   14.800  272.773   2.7399  274.840   2.6924 -2.066956 3.841358 
1 1 1    2   14   10 o  267.333   1.8871  714.280   10.084  700.757   13.993  728.891   14.546  264.703   2.6432  269.964   2.6940 -5.260773 3.774111 
1 1 1    2   14   11 o   88.126   1.9129   77.549   3.3687   73.748   4.6638   81.695   4.8712   85.871   2.7156   90.380   2.6949 -4.508705 3.825770 
1 1 1    2   14   12 o  572.276   3.1296  3275.98   35.819  3267.90   50.492  3284.17   50.822  571.565   4.4170  572.986   4.4348 -1.420837 6.259216 
1 1 1    2   14   13 o  130.596   1.6528  170.783   4.3108  165.451   6.2026  175.765   5.9954  128.622   2.4112  132.571   2.2612 -3.949081 3.305573 
1 1 1    2   14   14 o  831.970   4.7339  6935.00   78.501  7032.19  107.117  6822.25  115.376  838.301   6.3889  825.639   6.9871 12.66205 9.467725 
1 1 1    2   14   15 o  719.080   4.2697  5185.33   60.706  5251.94   80.315  5096.56   92.718  724.514   5.5427  713.646   6.4961 10.86743 8.539359 
1 1 1    2   14   16 o  594.863   2.9541  3539.68   35.145  3549.03   49.857  3530.44   49.549  595.644   4.1851  594.082   4.1702 1.561707 5.908119 
1 1 1    2   14   17 o  277.467   1.6702  770.174   9.2642  777.735   12.940  762.224   13.269  278.865   2.3202  276.069   2.4032 2.795837 3.340466 
1 1 1    2   14   18 o  407.119   2.3627  1657.96   19.212  1660.15   26.498  1655.54   27.896  407.404   3.2520  406.833   3.4285 0.5702209 4.725451 
1 1 1    2   14   19 o  211.089   1.7316  444.533   7.2676  435.828   9.7195  455.571   10.945  208.752   2.3280  213.425   2.5641 -4.672897 3.463298 
1 1 1    2   14   20 o  442.683   3.2176  1950.53   27.870  2008.95   44.574  1913.03   35.711  448.075   4.9739  437.291   4.0832 10.78357 6.435217 
1 1 1    2   14   21 o   84.244   1.8049   71.084   3.0364   74.928   4.2679   67.143   4.3208   86.554   2.4655   81.934   2.6368 4.620461 3.609842 
1 1 1    2   14   22 o  404.024   2.5209  1632.67   20.366  1645.03   29.120  1620.83   28.495  405.520   3.5905  402.528   3.5394 2.992157 5.041739 
1 1 1    2   14   23 o  156.098   1.3277  243.526   4.1061  244.869   6.2589  242.511   5.4405  156.474   2.0000  155.721   1.7469 0.7530975 2.655461 
1 1 1    2   14   24 o  334.785   1.7661  1120.85   11.824  1131.20   16.877  1110.89   16.571  336.302   2.5092  333.269   2.4861 3.032532 3.532296 
1 1 1    2   14   25 o  230.270   1.5904  531.305   7.2965  542.665   9.9578  518.134   10.722  232.935   2.1375  227.605   2.3554 5.329285 3.180710 
1 1 1    2   14   26 o  478.032   2.3949  2286.06   22.897  2281.26   32.277  2290.92   32.486  477.528   3.3796  478.536   3.3944 -1.008240 4.789888 
1 1 1    2   14   27 o  186.456   1.3258  347.520   4.9319  350.362   7.2476  345.070   6.7306  187.165   1.9362  185.748   1.8118 1.417007 2.651635 
1 1 1    2   14   28 o  140.194   1.1779  196.359   3.2967  199.965   4.8262  193.205   4.5140  141.399   1.7066  138.990   1.6239 2.409744 2.355708 
1 1 1    2   14   29 o  159.110   1.1469  253.097   3.6481  256.254   5.2518  250.154   5.0713  160.068   1.6405  158.152   1.6033 1.916367 2.293862 
1 1 1    2   14   30 o  249.488   1.4139  622.721   7.0526  617.622   10.088  627.596   9.8636  248.488   2.0299  250.488   1.9689 -2.000381 2.827852 
1 1 1    2   14   31 o  211.853   1.2948  448.085   5.4568  456.930   8.1867  441.013   7.3199  213.728   1.9152  209.978   1.7430 3.750168 2.589628 
1 1 1    2   14   32 o  312.582   1.6909  977.528   10.571  985.955   15.033  969.285   14.867  313.914   2.3944  311.249   2.3883 2.664642 3.381890 
1 1 1    2   14   33 o  126.152   1.1216  159.054   2.8253  161.423   4.1269  156.964   3.8761  127.035   1.6243  125.270   1.5471 1.764977 2.243195 
1 1 1    2   14   34 o  211.393   1.2817  447.052   5.4189  448.336   7.6432  445.754   7.6839  211.699   1.8052  211.087   1.8201 0.6113281 2.563487 
1 1 1    2   14   35 o  252.386   1.4509  637.361   7.3235  636.068   10.318  638.674   10.397  252.128   2.0462  252.644   2.0576 -0.5152283 2.901776 
1 1 1    2   14   36 o   42.181   1.3784   17.788   1.1588   17.988   1.7163   17.620   1.5709   42.398   2.0240   41.964   1.8717 0.4338074 2.756811 
1 1 1    2   14   37 o  168.257   1.2479  282.923   4.1812  286.893   6.2288  279.667   5.6411  169.325   1.8393  167.188   1.6870 2.137695 2.495831 
1 1 1    2   14   38 o   36.652   1.6223   12.674   1.1461   10.721   1.4092   16.488   1.9699   32.726   2.1530   40.578   2.4272 -7.852245 3.244516 
1 1 1    2   14   39 o  204.554   1.1416  418.660   4.6693  416.261   6.5252  421.177   6.6843  203.955   1.5997  205.153   1.6291 -1.198196 2.283183 
1 1 1    2   14   40 o   20.622   1.7588   4.3508   0.7043   3.1747   1.0007   5.5050   0.9913   17.797   2.8115   23.447   2.1139 -5.650530 3.517558 
1 1 1    2   14   41 o   58.295   0.6869   33.989   0.7999   34.074   1.1603   33.913   1.1042   58.363   0.9940   58.226   0.9482 0.1369553 1.373757 
1 1 1    2   14   42 o   30.008   1.2966   9.6944   0.6225   10.213   0.7065   7.8934   1.3167   31.950   1.1056   28.065   2.3457 3.884636 2.593236 
1 1 1    2   14   43 o   42.454   1.0864   18.045   0.9219   17.941   1.3248   18.142   1.2837   42.335   1.5647   42.573   1.5077 -0.2379379 2.172871 
1 1 1    2   14   44 o   75.613   0.7698   57.194   1.1637   59.213   1.6573   55.231   1.6344   76.929   1.0772   74.297   1.0999 2.632179 1.539520 
1 1 1    2   14   45 o   63.224   0.7491   40.004   0.9469   39.705   1.3519   40.291   1.3268   62.992   1.0730   63.456   1.0454 -0.4644165 1.498116 
1 1 1    2   14   46 o   40.810   0.9373   16.795   0.7581   15.573   1.1254   17.811   1.0258   39.438   1.4268   42.183   1.2159 -2.745579 1.874644 
1 1 1    2   14   47 o   47.291   0.7530   22.379   0.7122   22.173   0.9995   22.592   1.0149   47.070   1.0618   47.512   1.0681 -0.4419670 1.506024 
1 1 1    2   14   48 o   85.839   0.6651   73.735   1.1418   75.223   1.6190   72.263   1.6105   86.701   0.9337   84.977   0.9476 1.723938 1.330300 
1 1 1    2   14   49 o   61.504   0.6298   37.854   0.7737   37.876   1.1241   37.835   1.0665   61.520   0.9136   61.488   0.8672 0.3138351E-01 1.259659 
1 1 1    2   14   50 o   71.015   0.5866   50.482   0.8327   50.906   1.1617   50.034   1.1942   71.323   0.8144   70.707   0.8445 0.6156158 1.173214 
1 1 1    2   14   51 o   51.123   0.5733   26.155   0.5859   26.110   0.8167   26.202   0.8410   51.078   0.7995   51.167   0.8218 -0.8877945E-01 1.146574 
1 1 1    2   14   52 o   32.164   0.6387   10.441   0.4072   11.193   0.5538   9.5546   0.6009   33.439   0.8280   30.889   0.9727 2.550150 1.277449 
1 1 1    2   14   53 o   29.637   0.6096   8.7701   0.3574   8.6326   0.4704   8.9578   0.5499   29.365   0.8009   29.908   0.9192 -0.5427990 1.219225 
1 1 1    2   14   54 o   46.432   0.4817   21.569   0.4471   21.953   0.6428   21.209   0.6224   46.832   0.6863   46.032   0.6760 0.7996101 0.9633083 
1 1 1    2   14   55 o   44.513   0.4395   19.842   0.3911   20.456   0.5518   19.222   0.5545   45.207   0.6103   43.820   0.6328 1.386917 0.8790867 
1 1 1    2   14   56 o   23.410   0.4782   5.5418   0.2119   5.6610   0.2622   5.3170   0.3601   23.782   0.5512   23.038   0.7815 0.7443695 0.9563363 
1 1 1    2   14   57 f   31.044   0.2912   9.8159   0.1668   10.108   0.2019   9.1887   0.2959   31.787   0.3177   30.300   0.4882 1.487751 0.5824681 
1 1 1    2   14   58 o   23.283   0.5452   5.4543   0.2085   5.4048   0.4487   5.4680   0.2354   23.196   0.9671   23.370   0.5037 -0.1731434 1.090471 
1 1 1    2   14   59 o   11.221   1.7053   1.3479   0.3714   1.3342   0.5147   1.3627   0.5363   11.169   2.3754   11.274   2.4473 -0.1047678 3.410505 
1 1 1    2   14   60 o   7.2519   1.8125   0.4918   0.3308   0.5861   0.4521   0.3833   0.4852   7.6263   2.5348   6.8774   2.5914 0.7489491 3.624990 
1 1 1    2   14   61 o   14.667   1.2810   2.2488   0.3688   1.8334   0.5349   2.6252   0.5092   13.307   2.0099   16.026   1.5887 -2.719193 2.562009 
1 1 1    2   14   62 o   21.535   0.8669   4.7232   0.3726   4.8819   0.5160   4.5503   0.5385   21.927   1.1766   21.142   1.2735 0.7850800 1.733837 
1 1 1    2   14   63 o   28.293   0.5994   8.0974   0.3386   7.7475   0.4856   8.4287   0.4725   27.687   0.8769   28.899   0.8175 -1.211544 1.198817 
1 1 1    2   14   64 o   8.1715   1.5543   0.7591   0.2691   0.5042   0.3973   0.9751   0.3658   6.9383   2.3763   9.4048   2.0042 -2.466460 3.108660 
1 1 1    2   14   65 o   19.657   0.6533   3.9330   0.2563   3.9009   0.3740   3.9613   0.3518   19.569   0.9557   19.744   0.8910 -0.1744328 1.306597 
1 1 1    2   14   66 o   12.441   0.8862   1.6010   0.2196   1.7848   0.3282   1.4520   0.2954   13.081   1.2545   11.800   1.2519 1.281337 1.772307 
1 1 1    2   14   67 o   8.0445   1.1070   0.7245   0.1729   0.9106   0.2430   0.5336   0.2461   9.2734   1.3104   6.8157   1.7846 2.457733 2.214101 
1 1 1    2   14   68 o   10.599   0.6584   1.1530   0.1388   1.3255   0.2088   1.0165   0.1857   11.304   0.9238   9.8936   0.9385 1.410461 1.316849 
1 1 1    2   14   69 o   4.3255   1.1216   0.1906   0.1282   0.1533   0.1854   0.2247   0.1776   4.1090   1.5869   4.5421   1.5856 -0.4330726 2.243271 
1 1 1    2   14   70 o   14.297   0.4090   2.0795   0.1166   1.9807   0.1578   2.1983   0.1731   13.931   0.5664   14.663   0.5903 -0.7327576 0.8180729 
1 1 1    2   14   71 o   3.1497   0.9670   0.0230   0.1131   0.0404   0.1630   0.0069   0.1570   3.2507   1.3954   3.0487   1.3392 0.2020285 1.934058 
1 1 1    2   14   72 o   16.653   0.2551   2.8125   0.0850   2.8733   0.1205   2.7525   0.1198   16.834   0.3579   16.472   0.3637 0.3613739 0.5102717 
1 1 1    2   14   73 o   3.9905   0.8908   0.1788   0.0870   0.3107   0.1299   0.0713   0.1173   4.9869   1.2919   2.9941   1.2269 1.992821 1.781611 
1 1 1    2   14   74 o   4.0802   0.9031   0.2041   0.0821   0.2399   0.1211   0.1735   0.1117   4.3785   1.2940   3.7820   1.2603 0.5965073 1.806280 
1 1 1    2   14   75 o   3.6233   0.8627   0.1562   0.0740   0.1623   0.1052   0.1502   0.1043   3.6800   1.2226   3.5666   1.2174 0.1134074 1.725301 
1 1 1    2   14   76 o   4.8634   0.6884   0.2738   0.0649   0.2296   0.0976   0.3088   0.0869   4.3860   1.1110   5.3407   0.8132 -0.9547367 1.376864 
1 1 1    2   14   77 o   2.7308   0.7573   0.0627   0.0607   0.0876   0.0881   0.0402   0.0838   2.9452   1.1054   2.5163   1.0353 0.4289284 1.514513 
1 1 1    2   14   78 o   2.4122   0.6990   0.0369   0.0535   0.0273   0.0824   0.0439   0.0704   2.4048   1.0105   2.4197   0.9661 -0.1485658E-01 1.398016 
1 1 1    2   14   79 o   6.0396   0.3451   0.3729   0.0398   0.3848   0.0675   0.3666   0.0492   6.0872   0.5548   5.9920   0.4105 0.9520721E-01 0.6901515 
1 1 1    2   15    0 o  365.418   1.9350  1335.62   19.996  1335.62   19.996  1335.62   19.996  365.418   2.7364  365.418   2.7364 0.000000 0.000000 
1 1 1    2   15    1 o  796.090   3.9107  6340.78   62.264  6320.67   87.723  6361.19   88.391  794.819   5.5184  797.361   5.5427 -2.541443 7.821422 
1 1 1    2   15    2 o  420.349   2.5257  1766.89   21.109  1771.27   31.629  1763.38   28.345  420.813   3.7581  419.885   3.3753 0.9284973 5.051336 
1 1 1    2   15    3 o  492.505   2.4970  2426.13   24.596  2427.67   34.810  2424.59   34.757  492.661   3.5329  492.349   3.5298 0.3117981 4.994037 
1 1 1    2   15    4 o  961.788   4.7038  9257.21   90.481  9247.89  127.822  9266.58  128.097  961.304   6.6484  962.273   6.6559 -0.9697266 9.407568 
1 1 1    2   15    5 o  411.026   2.6790  1690.55   21.998  1673.79   31.796  1705.94   30.466  409.069   3.8864  412.984   3.6885 -3.914917 5.358099 
1 1 1    2   15    6 o  868.560   4.2544  7548.40   73.904  7536.56  104.318  7560.33  104.714  867.877   6.0100  869.243   6.0233 -1.366089 8.508812 
1 1 1    2   15    7 o  333.545   2.6221  1113.61   17.445  1100.91   25.551  1124.70   23.875  331.759   3.8509  335.332   3.5598 -3.572754 5.244210 
1 1 1    2   15    8 o  565.833   2.8286  3202.00   32.006  3174.11   44.820  3231.01   45.719  563.320   3.9782  568.346   4.0221 -5.025452 5.657137 
1 1 1    2   15    9 o  651.145   3.2261  4241.27   42.013  4251.35   59.581  4231.29   59.251  651.914   4.5697  650.375   4.5551 1.539063 6.452221 
1 1 1    2   15   10 o  634.203   3.2871  4023.48   41.694  4033.35   59.164  4013.74   58.766  634.975   4.6587  633.430   4.6387 1.544983 6.574294 
1 1 1    2   15   11 o  578.472   3.0907  3347.89   35.727  3334.17   51.564  3360.55   49.547  577.328   4.4657  579.615   4.2741 -2.287781 6.181485 
1 1 1    2   15   12 o  355.711   1.9788  1265.33   14.076  1274.52   20.078  1256.45   19.740  356.981   2.8123  354.441   2.7846 2.539368 3.957636 
1 1 1    2   15   13 o  399.724   2.1678  1597.81   17.328  1583.02   24.272  1613.17   24.745  397.839   3.0505  401.609   3.0808 -3.770264 4.335515 
1 1 1    2   15   14 o  338.186   1.9855  1143.84   13.429  1137.54   18.941  1150.20   19.044  337.250   2.8081  339.121   2.8078 -1.871277 3.971066 
1 1 1    2   15   15 o  493.701   2.5499  2437.62   25.143  2430.30   34.629  2445.79   36.564  492.920   3.5126  494.481   3.6972 -1.561646 5.099810 
1 1 1    2   15   16 o  983.533   5.4033  9688.77  106.230  9795.10  148.308  9576.74  152.233  989.100   7.4971  977.967   7.7831 11.13318 10.80665 
1 1 1    2   15   17 o  680.468   3.6827  4633.30   50.120  4638.23   70.953  4628.40   70.807  680.829   5.2108  680.107   5.2056 0.7216797 7.365458 
1 1 1    2   15   18 o  351.350   2.1662  1232.67   15.102  1251.14   22.915  1218.48   20.080  353.668   3.2397  349.031   2.8766 4.637299 4.332432 
1 1 1    2   15   19 o  104.511   1.5972  109.246   3.3383  110.214   4.7144  108.273   4.7278  104.976   2.2455  104.047   2.2719 0.9288788 3.194334 
1 1 1    2   15   20 o  380.849   2.1696  1452.25   16.499  1478.74   22.809  1423.18   23.894  384.499   2.9661  377.199   3.1672 7.299072 4.339279 
1 1 1    2   15   21 o  352.452   1.9391  1241.98   13.664  1259.94   19.644  1225.14   19.018  354.919   2.7674  349.984   2.7170 4.934967 3.878284 
1 1 1    2   15   22 o  220.739   1.6234  487.177   7.1312  488.858   10.639  485.806   9.6091  221.083   2.4062  220.395   2.1800 0.6879120 3.246858 
1 1 1    2   15   23 o  194.416   1.4776  378.336   5.7251  381.849   7.7960  374.224   8.4347  195.398   1.9949  193.434   2.1803 1.963211 2.955195 
1 1 1    2   15   24 o  248.309   1.6282  617.277   8.0064  620.963   10.620  612.426   12.186  249.172   2.1312  247.447   2.4623 1.725204 3.256483 
1 1 1    2   15   25 o  578.415   2.9913  3347.96   34.604  3350.07   48.955  3345.85   48.920  578.597   4.2305  578.233   4.2302 0.3642578 5.982610 
1 1 1    2   15   26 o   60.816   2.1465   36.721   2.5954   39.490   3.9368   34.593   3.4517   62.828   3.1330   58.804   2.9349 4.023273 4.292966 
1 1 1    2   15   27 o  294.652   2.4218  868.683   14.272  864.782   20.123  872.632   20.243  293.987   3.4225  295.318   3.4274 -1.331055 4.843604 
1 1 1    2   15   28 o  349.116   1.9386  1218.91   13.514  1226.74   19.709  1211.96   18.565  350.170   2.8142  348.063   2.6669 2.107574 3.877150 
1 1 1    2   15   29 o  240.608   1.6134  578.826   7.7491  574.442   10.614  583.829   11.339  239.635   2.2147  241.580   2.3469 -1.945068 3.226891 
1 1 1    2   15   30 o  234.539   1.5536  545.179   7.0584  570.591   11.641  530.403   8.8762  238.810   2.4373  230.268   1.9274 8.541794 3.107247 
1 1 1    2   15   31 o  215.307   1.3428  463.483   5.7802  472.859   8.3099  454.694   8.0454  217.415   1.9111  213.198   1.8868 4.216095 2.685567 
1 1 1    2   15   32 o   93.807   1.2610   88.229   2.3543   90.278   3.1976   85.804   3.4791   95.001   1.6829   92.613   1.8783 2.387650 2.521951 
1 1 1    2   15   33 o  107.615   1.0886  115.251   2.3098  119.283   3.6086  112.453   3.0063  109.199   1.6523  106.031   1.4176 3.167953 2.177123 
1 1 1    2   15   34 o   63.842   1.2117   40.917   1.5333   39.655   2.3096   41.912   2.0504   62.957   1.8342   64.728   1.5838 -1.771145 2.423426 
1 1 1    2   15   35 o  272.967   1.5863  745.551   8.6413  742.996   11.828  748.476   12.656  272.473   2.1704  273.462   2.3140 -0.9883728 3.172573 
1 1 1    2   15   36 o   61.991   0.9911   38.467   1.2269   37.987   1.7785   38.903   1.6947   61.622   1.4431   62.361   1.3588 -0.7395248 1.982115 
1 1 1    2   15   37 o  135.852   0.9222  184.672   2.5047  182.844   3.5790  186.427   3.5066  135.192   1.3237  136.512   1.2843 -1.319992 1.844357 
1 1 1    2   15   38 o  139.046   0.8858  193.311   2.4624  189.148   3.4295  197.740   3.5378  137.502   1.2471  140.590   1.2582 -3.087875 1.771501 
1 1 1    2   15   39 o  173.793   0.9718  302.211   3.3776  302.355   4.7560  302.066   4.7975  173.835   1.3680  173.751   1.3806 0.8409119E-01 1.943534 
1 1 1    2   15   40 o   75.414   0.7130   56.879   1.0750   57.330   1.5435   56.455   1.4979   75.703   1.0195   75.124   0.9970 0.5791092 1.425924 
1 1 1    2   15   41 o   80.027   0.6748   64.064   1.0799   64.262   1.5358   63.870   1.5188   80.150   0.9581   79.905   0.9504 0.2449417 1.349518 
1 1 1    2   15   42 o   42.411   0.7309   17.987   0.6186   18.112   0.9069   17.879   0.8461   42.547   1.0657   42.275   1.0007 0.2722397 1.461879 
1 1 1    2   15   43 o   31.912   1.1054   10.144   0.6121   10.092   0.7066   10.300   1.2252   31.758   1.1125   32.066   1.9105 -0.3076820 2.210766 
1 1 1    2   15   44 o  159.732   1.0054  255.457   3.2110  253.545   4.5795  257.306   4.5036  159.142   1.4388  160.322   1.4045 -1.180038 2.010707 
1 1 1    2   15   45 o  118.188   0.8093  139.814   1.9126  140.663   2.6803  138.932   2.7301  118.555   1.1304  117.821   1.1586 0.7338791 1.618670 
1 1 1    2   15   46 o   63.563   0.7817   40.513   0.9915   38.970   1.4330   41.931   1.3735   62.398   1.1482   64.729   1.0609 -2.331463 1.563342 
1 1 1    2   15   47 o   59.042   0.6949   34.866   0.8202   35.568   1.1802   34.210   1.1406   59.616   0.9899   58.467   0.9755 1.148315 1.389738 
1 1 1    2   15   48 o  125.456   0.7866  157.576   1.9736  158.495   2.7859  156.649   2.7964  125.825   1.1071  125.088   1.1178 0.7364197 1.573203 
1 1 1    2   15   49 o   49.293   0.6774   24.328   0.6677   23.724   0.9463   24.927   0.9422   48.683   0.9719   49.903   0.9440 -1.220592 1.354900 
1 1 1    2   15   50 o   38.303   0.7024   14.692   0.5379   14.899   0.7548   14.479   0.7667   38.578   0.9783   38.028   1.0081 0.5493317 1.404745 
1 1 1    2   15   51 o   86.413   0.6247   74.750   1.0796   74.453   1.5172   75.055   1.5366   86.239   0.8796   86.586   0.8873 -0.3473740 1.249432 
1 1 1    2   15   52 o   58.706   0.5280   34.499   0.6199   34.741   0.8727   34.251   0.8808   58.915   0.7406   58.497   0.7528 0.4177666 1.056074 
1 1 1    2   15   53 o   44.466   0.6544   19.848   0.5530   19.666   0.9403   19.943   0.6837   44.299   1.0613   44.633   0.7660 -0.3340302 1.308870 
1 1 1    2   15   54 o   21.268   0.7456   4.5315   0.3102   4.5164   0.3988   4.5545   0.4935   21.229   0.9393   21.307   1.1581 -0.7759094E-01 1.491115 
1 1 1    2   15   55 o   33.893   0.4670   11.522   0.3086   11.594   0.3952   11.410   0.4938   34.034   0.5806   33.753   0.7315 0.2812004 0.9339367 
1 1 1    2   15   56 o   18.426   1.1355   3.7650   0.2614   3.8735   0.2794   3.0003   0.7415   19.665   0.7104   17.188   2.1571 2.477055 2.271099 
1 1 1    2   15   57 o   58.892   0.4550   34.720   0.5349   35.178   0.7832   34.320   0.7324   59.253   0.6609   58.532   0.6256 0.7203751 0.9100065 
1 1 1    2   15   58 o   14.412   0.4514   1.8745   0.0918   1.7979   0.0984   2.3867   0.2544   13.404   0.3670   15.421   0.8249 -2.017180 0.9028050 
1 1 1    2   15   59 o   38.180   0.2457   14.586   0.1853   14.572   0.2435   14.606   0.2856   38.161   0.3191   38.199   0.3738 -0.3872299E-01 0.4914533 
1 1 1    2   15   60 o   13.443   1.4585   1.9271   0.3746   1.5609   0.5434   2.2587   0.5171   12.043   2.3397   14.844   1.7419 -2.801564 2.916925 
1 1 1    2   15   61 o   14.426   0.9935   2.1178   0.2862   2.0420   0.3913   2.2049   0.4195   14.154   1.3824   14.699   1.4272 -0.5447550 1.986901 
1 1 1    2   15   62 o   14.006   1.0261   2.0691   0.2793   2.4294   0.3782   1.6373   0.4141   15.436   1.2251   12.575   1.6464 2.860885 2.052168 
1 1 1    2   15   63 o   5.4415   1.4890   0.2029   0.2346   0.0809   0.3180   0.3484   0.3474   4.7933   1.9979   6.0897   2.2084 -1.296462 2.977985 
1 1 1    2   15   64 o   15.474   0.6900   2.4430   0.2109   2.4726   0.2783   2.4032   0.3232   15.607   0.8916   15.341   1.0533 0.2655354 1.380033 
1 1 1    2   15   65 o   23.346   0.4604   5.5291   0.2138   5.7968   0.2925   5.2218   0.3133   23.969   0.6102   22.722   0.6895 1.247705 0.9207565 
1 1 1    2   15   66 o   4.6643   1.2562   0.1302   0.1754  -0.0551   0.2365   0.3568   0.2616   3.6159   1.6106   5.7126   1.9282 -2.096681 2.512415 
1 1 1    2   15   67 o   15.658   0.5318   2.5099   0.1657   2.5408   0.2241   2.4728   0.2460   15.783   0.7100   15.533   0.7918 0.2495403 1.063519 
1 1 1    2   15   68 o   6.2613   1.0751   0.4568   0.1528   0.7236   0.2106   0.1607   0.2219   8.1759   1.2882   4.3466   1.7216 3.829317 2.150199 
1 1 1    2   15   69 o   4.2356   1.0763   0.1155   0.1369  -0.1049   0.1872   0.3688   0.2007   2.9340   1.3556   5.5372   1.6720 -2.603192 2.152525 
1 1 1    2   15   70 o   13.981   0.5821   2.0497   0.1627   2.1096   0.2323   1.9921   0.2280   14.184   0.8188   13.777   0.8275 0.4072971 1.164133 
1 1 1    2   15   71 o   3.5881   1.0010   0.1230   0.1061   0.1054   0.1471   0.1421   0.1531   3.4595   1.3902   3.7168   1.4407 -0.2573717 2.002073 
1 1 1    2   15   72 o   3.3610   0.9430   0.1065   0.0960   0.1642   0.1403   0.0555   0.1318   3.7302   1.3957   2.9917   1.2684 0.7384934 1.885983 
1 1 1    2   15   73 o   3.7209   0.9232   0.1615   0.0900   0.0826   0.1309   0.2321   0.1239   3.1477   1.2941   4.2941   1.3171 -1.146387 1.846467 
1 1 1    2   15   74 o   2.6432   0.8128   0.0186   0.0799   0.0230   0.1181   0.0149   0.1084   2.7084   1.1756   2.5779   1.1228 0.1305349 1.625692 
1 1 1    2   15   75 o   5.2935   0.6347   0.3129   0.0653   0.2867   0.0941   0.3373   0.0908   5.0047   0.9744   5.5823   0.8136 -0.5775690 1.269422 
1 1 1    2   15   76 o   2.3567   0.7093   0.0010   0.0630  -0.0717   0.0911   0.0674   0.0871   1.9522   0.9159   2.7611   1.0832 -0.8089187 1.418516 
1 1 1    2   15   77 o   2.5034   0.7158   0.0448   0.0555   0.0391   0.0808   0.0500   0.0764   2.4780   1.0172   2.5288   1.0073 -0.5077481E-01 1.431620 
1 1 1    2   15   78 o   2.0389   0.6425  -0.0190   0.0530   0.0114   0.0804  -0.0423   0.0705   2.2692   0.9773   1.8087   0.8342 0.4605451 1.284932 
1 1 1    2   15   79 o   2.2763   0.6327   0.0313   0.0434   0.0713   0.0659   0.0005   0.0577   2.6582   0.9620   1.8944   0.8220 0.7638202 1.265375 
1 1 1    2   16    0 f  1349.42   6.5607 18224.57  250.379 18224.57  250.379 18224.57  250.379  1349.42   9.2783  1349.42   9.2783 0.000000 0.000000 
1 1 1    2   16    1 f  700.683   3.4605  4911.36   48.493  4927.34   68.821  4895.60   68.342  701.814   4.9031  699.551   4.8847 2.263000 6.920975 
1 1 1    2   16    2 o  537.649   3.4279  2891.65   36.774  2893.37   53.891  2890.16   50.307  537.792   5.0104  537.507   4.6797 0.2846680 6.855886 
1 1 1    2   16    3 o  142.339   2.0853  203.541   5.8682  209.087   7.7933  196.280   8.9177  144.590   2.6950  140.089   3.1829 4.501419 4.170566 
1 1 1    2   16    4 o  432.953   2.2259  1874.71   19.273  1866.55   27.116  1883.03   27.400  432.002   3.1384  433.904   3.1574 -1.901917 4.451796 
1 1 1    2   16    5 f  610.405   3.1079  3725.99   37.890  3705.98   52.169  3748.32   55.121  608.677   4.2855  612.133   4.5024 -3.456970 6.215825 
1 1 1    2   16    6 o  419.602   2.2102  1761.26   18.545  1736.24   26.346  1785.83   26.107  416.647   3.1617  422.558   3.0892 -5.910217 4.420347 
1 1 1    2   16    7 o  482.942   2.8290  2332.95   27.325  2328.88   38.610  2337.04   38.677  482.520   4.0008  483.365   4.0008 -0.8452759 5.657992 
1 1 1    2   16    8 o  571.143   2.8540  3262.95   32.601  3260.72   46.083  3265.18   46.127  570.948   4.0357  571.338   4.0368 -0.3899536 5.708092 
1 1 1    2   16    9 o  225.607   1.4191  508.591   6.4001  495.840   8.8793  522.380   9.2335  222.667   1.9938  228.548   2.0200 -5.881378 2.838298 
1 1 1    2   16   10 o  416.830   2.2649  1737.17   18.779  1743.82   28.084  1731.79   25.256  417.547   3.3630  416.112   3.0348 1.434662 4.529863 
1 1 1    2   16   11 o  404.415   2.0967  1635.67   16.958  1625.29   23.826  1646.33   24.141  403.115   2.9553  405.716   2.9751 -2.600922 4.193403 
1 1 1    2   16   12 o  278.280   1.9474  775.092   10.776  769.094   16.098  779.962   14.504  277.302   2.9027  279.259   2.5969 -1.957245 3.894820 
1 1 1    2   16   13 f  254.391   1.4957  647.187   7.6096  649.842   10.809  644.578   10.715  254.908   2.1202  253.873   2.1103 1.034439 2.991398 
1 1 1    2   16   14 o  690.947   3.5837  4775.42   49.278  4762.03   66.424  4791.81   73.489  689.890   4.8141  692.004   5.3099 -2.113770 7.167305 
1 1 1    2   16   15 o  311.911   1.8771  973.070   11.710  967.533   16.571  978.593   16.549  311.025   2.6639  312.798   2.6454 -1.772949 3.754241 
1 1 1    2   16   16 o  781.523   4.1140  6109.45   64.163  6059.53   87.718  6166.90   94.097  778.113   5.6366  784.934   5.9939 -6.821594 8.227904 
1 1 1    2   16   17 o  328.465   2.2268  1078.44   14.589  1069.40   19.881  1088.99   21.476  326.977   3.0401  329.952   3.2545 -2.975281 4.453535 
1 1 1    2   16   18 o  210.524   1.4486  443.198   6.0989  437.974   8.5686  448.563   8.6828  209.267   2.0473  211.781   2.0499 -2.514404 2.897190 
1 1 1    2   16   19 o  201.319   1.5009  405.297   6.0427  413.349   8.5928  397.419   8.4994  203.297   2.1134  199.341   2.1319 3.956131 3.001860 
1 1 1    2   16   20 o  245.600   1.5303  603.126   7.5153  596.672   10.498  609.911   10.764  244.253   2.1489  246.947   2.1793 -2.694366 3.060642 
1 1 1    2   16   21 o  528.005   2.7580  2788.96   29.122  2808.05   41.484  2770.41   40.893  529.786   3.9152  526.224   3.8855 3.560974 5.515966 
1 1 1    2   16   22 o  296.291   2.1523  880.132   12.675  859.400   18.887  897.119   17.097  293.104   3.2219  299.478   2.8544 -6.374390 4.304509 
1 1 1    2   16   23 o   89.193   1.9767   79.552   3.5221   74.374   4.9285   84.956   5.0352   86.227   2.8578   92.159   2.7318 -5.931732 3.953498 
1 1 1    2   16   24 o  411.643   2.1975  1695.13   18.091  1702.38   25.717  1688.02   25.455  412.514   3.1171  410.771   3.0984 1.742920 4.395055 
1 1 1    2   16   25 o  164.115   2.1614  269.153   7.0498  266.788   9.4354  272.143   10.607  163.304   2.8889  164.927   3.2156 -1.623138 4.322750 
1 1 1    2   16   26 o  462.546   2.5492  2139.91   23.572  2173.93   33.952  2108.26   32.751  466.090   3.6422  459.003   3.5677 7.087494 5.098401 
1 1 1    2   16   27 o  294.835   1.9376  870.773   11.382  883.033   15.500  856.423   16.769  297.096   2.6085  292.573   2.8657 4.523499 3.875123 
1 1 1    2   16   28 o  123.379   1.2927  152.316   3.1884  154.352   4.4585  150.186   4.5613  124.223   1.7946  122.534   1.8612 1.689117 2.585457 
1 1 1    2   16   29 o   82.004   1.5417   67.083   2.5225   69.943   3.7252   64.661   3.4281   83.613   2.2276   80.395   2.1320 3.218109 3.083472 
1 1 1    2   16   30 o  310.419   1.9609  964.144   12.172  974.450   17.410  954.290   17.024  312.040   2.7897  308.798   2.7565 3.241882 3.921815 
1 1 1    2   16   31 o  308.451   1.8440  951.934   11.373  943.765   15.876  960.544   16.299  307.094   2.5850  309.808   2.6306 -2.713715 3.688073 
1 1 1    2   16   32 o  188.112   1.2915  353.974   4.8370  354.436   7.1931  353.592   6.5353  188.220   1.9108  188.003   1.7381 0.2164612 2.583051 
1 1 1    2   16   33 o   88.563   1.0555   78.378   1.8685   81.530   2.6924   75.450   2.5952   90.278   1.4912   86.847   1.4941 3.430939 2.110932 
1 1 1    2   16   34 o  102.850   1.1610  105.044   2.3170  102.682   2.9246  109.025   3.7973  101.314   1.4433  104.385   1.8189 -3.071243 2.321966 
1 1 1    2   16   35 o  175.534   1.0766  308.133   3.7786  314.502   5.4143  302.086   5.2758  177.301   1.5269  173.766   1.5181 3.534500 2.153111 
1 1 1    2   16   36 o   83.088   1.3301   69.067   2.2092   68.226   3.0704   69.969   3.1811   82.565   1.8594   83.611   1.9023 -1.046059 2.660114 
1 1 1    2   16   37 o   44.013   1.1349   19.409   0.9976   18.796   1.4338   19.984   1.3891   43.338   1.6542   44.688   1.5542 -1.350952 2.269736 
1 1 1    2   16   38 o  193.049   1.1257  373.028   4.3436  371.119   6.2462  374.816   6.0445  192.568   1.6218  193.530   1.5616 -0.9624786 2.251441 
1 1 1    2   16   39 o   37.518   1.1578   14.128   0.8545   13.867   1.3283   14.312   1.1162   37.218   1.7844   37.817   1.4757 -0.5989571 2.315594 
1 1 1    2   16   40 o   9.1556   2.5588   0.4493   0.6942   0.5668   1.0050   0.3420   0.9602   9.5092   3.6900   8.8019   3.5460 0.7072678 5.117602 
1 1 1    2   16   41 o   88.956   0.6945   79.164   1.2356   79.276   1.7458   79.053   1.7490   89.018   0.9806   88.893   0.9838 0.1254349 1.389018 
1 1 1    2   16   42 o   98.399   0.6866   96.808   1.3508   99.289   1.9408   94.476   1.8813   99.622   0.9741   97.177   0.9680 2.444649 1.373240 
1 1 1    2   16   43 o   80.730   0.6797   65.232   1.0927   65.495   1.4802   64.916   1.6199   80.911   0.9147   80.549   1.0055 0.3621445 1.359327 
1 1 1    2   16   44 o   69.178   0.8042   47.938   1.0951   47.648   1.7047   48.141   1.4290   68.995   1.2353   69.362   1.0301 -0.3664093 1.608498 
1 1 1    2   16   45 o  107.066   0.8089  114.720   1.7320  115.942   2.4669  113.533   2.4324  107.628   1.1461  106.505   1.1419 1.123772 1.617834 
1 1 1    2   16   46 o   24.149   1.4673   5.8503   0.7085   5.8897   1.0146   5.8128   0.9897   24.227   2.0940   24.070   2.0559 0.1573048 2.934550 
1 1 1    2   16   47 o   95.395   0.8185   91.277   1.5577   88.342   2.2623   93.923   2.1479   93.929   1.2043   96.861   1.1087 -2.931412 1.636943 
1 1 1    2   16   48 f   95.685   0.7062   91.650   1.3511   91.697   1.9336   91.605   1.8887   95.708   1.0102   95.662   0.9872 0.4577637E-01 1.412434 
1 1 1    2   16   49 o  123.401   0.8051  152.689   1.9803  154.845   2.7028  150.190   2.9098  124.351   1.0868  122.451   1.1882 1.899757 1.610225 
1 1 1    2   16   50 o   70.167   0.6460   49.292   0.9064   49.198   1.2925   49.384   1.2714   70.100   0.9219   70.234   0.9051 -0.1341095 1.291965 
1 1 1    2   16   51 o   60.719   0.6048   36.906   0.7344   37.273   1.0481   36.553   1.0292   61.015   0.8589   60.423   0.8517 0.5919800 1.209568 
1 1 1    2   16   52 o   26.351   0.8259   6.9589   0.4352   6.7973   0.6092   7.1273   0.6218   26.039   1.1698   26.664   1.1661 -0.6249065 1.651706 
1 1 1    2   16   53 f   33.536   0.6505   11.282   0.4358   10.914   0.6252   11.630   0.6078   33.002   0.9472   34.071   0.8919 -1.068913 1.301069 
1 1 1    2   16   54 o   20.262   0.8090   4.1201   0.3255   4.1169   0.4350   4.1242   0.4906   20.257   1.0737   20.266   1.2105 -0.9012222E-02 1.618019 
1 1 1    2   16   55 o   12.145   1.1472   1.4554   0.2742   1.3183   0.3521   1.6668   0.4373   11.439   1.5390   12.851   1.7015 -1.412456 2.294301 
1 1 1    2   16   56 o   45.395   0.4171   20.673   0.3778   21.278   0.5219   20.007   0.5477   46.097   0.5661   44.694   0.6127 1.403870 0.8341783 
1 1 1    2   16   57 o   17.593   0.5716   3.0951   0.1890   3.0750   0.2304   3.1364   0.3304   17.516   0.6578   17.670   0.9350 -0.1542187 1.143168 
1 1 1    2   16   58 f   15.205   0.5197   2.3897   0.1416   2.4852   0.1685   2.1601   0.2613   15.750   0.5350   14.660   0.8912 1.090021 1.039491 
1 1 1    2   16   59 o   26.967   0.2315   7.3065   0.1214   7.4012   0.1551   7.1566   0.1951   27.196   0.2851   26.738   0.3648 0.4586067 0.4629740 
1 1 1    2   16   60 o   5.4890   1.0564   0.3275   0.1229   0.4119   0.1602   0.2065   0.1918   6.2507   1.3219   4.7272   1.6482 1.523449 2.112818 
1 1 1    2   16   61 o   18.478   0.6573   3.5250   0.2193   3.6318   0.2615   3.2723   0.4022   19.002   0.6881   17.953   1.1202 1.049856 1.314656 
1 1 1    2   16   62 o   17.039   0.7657   2.9937   0.2571   3.4178   0.3540   2.5203   0.3740   18.364   0.9639   15.714   1.1900 2.649346 1.531381 
1 1 1    2   16   63 o   4.8054   1.3915   0.0865   0.2226   0.2401   0.3017  -0.0968   0.3296   5.3627   2.0368   4.2480   1.8965 1.114762 2.783040 
1 1 1    2   16   64 o   14.564   0.7778   2.2056   0.2231   2.4111   0.3006   1.9536   0.3329   15.369   0.9780   13.759   1.2098 1.609229 1.555644 
1 1 1    2   16   65 o   16.717   0.6183   2.8717   0.2056   3.0669   0.2834   2.6549   0.2987   17.343   0.8172   16.091   0.9283 1.251934 1.236699 
1 1 1    2   16   66 o   17.580   0.5301   3.1897   0.1838   3.4369   0.2467   2.8818   0.2754   18.389   0.6709   16.772   0.8209 1.617334 1.060196 
1 1 1    2   16   67 o   6.9776   1.1504   0.5930   0.1638   0.7438   0.2118   0.3686   0.2584   8.3194   1.2732   5.6357   1.9163 2.683729 2.300745 
1 1 1    2   16   68 o   6.4744   1.1103   0.5009   0.1460   0.6467   0.2036   0.3467   0.2095   7.5491   1.4011   5.3996   1.7227 2.149465 2.220536 
1 1 1    2   16   69 o   9.2857   0.7549   0.9093   0.1384   0.8183   0.1790   1.0446   0.2182   8.7461   1.0231   9.8253   1.1102 -1.079217 1.509719 
1 1 1    2   16   70 o   3.9063   1.0834   0.1460   0.1230   0.1052   0.1626   0.2008   0.1882   3.5743   1.4513   4.2382   1.6090 -0.6638122 2.166830 
1 1 1    2   16   71 o   3.6505   0.9935   0.1355   0.1046   0.0720   0.1421   0.2108   0.1546   3.1790   1.3309   4.1220   1.4754 -0.9430168 1.986979 
1 1 1    2   16   72 o   5.7034   0.7995   0.3821   0.0894   0.4474   0.1283   0.3206   0.1247   6.2931   1.0195   5.1136   1.2318 1.179527 1.598959 
1 1 1    2   16   73 o   4.6162   0.8652   0.2616   0.0812   0.2699   0.1165   0.2538   0.1131   4.6852   1.2283   4.5472   1.2189 0.1380029 1.730397 
1 1 1    2   16   74 o   5.3954   0.6739   0.3284   0.0708   0.3139   0.1033   0.3412   0.0973   5.2074   1.0285   5.5833   0.8709 -0.3758144 1.347752 
1 1 1    2   16   75 o   2.7181   0.7714   0.0589   0.0641   0.0458   0.0947   0.0699   0.0870   2.6541   1.0972   2.7822   1.0847 -0.1281888 1.542859 
1 1 1    2   16   76 o   3.1177   0.7492   0.1091   0.0560   0.0968   0.0838   0.1190   0.0753   3.0111   1.0852   3.2243   1.0331 -0.2132173 1.498378 
1 1 1    2   16   77 o   2.4438   0.6957   0.0410   0.0520   0.0597   0.0785   0.0264   0.0693   2.6307   1.0293   2.2569   0.9362 0.3738079 1.391339 
1 1 1    2   16   78 o   2.4703   0.6481   0.0374   0.0464   0.1096   0.0714  -0.0154   0.0610   3.1128   1.0071   1.8278   0.8161 1.285017 1.296231 
1 1 1    2   17    0 o  430.280   2.7173  1852.09   33.064  1852.09   33.064  1852.09   33.064  430.280   3.8429  430.280   3.8429 0.000000 0.000000 
1 1 1    2   17    1 o  313.540   1.8719  982.981   11.736  994.174   16.787  972.278   16.415  315.285   2.6621  311.794   2.6323 3.490997 3.743790 
1 1 1    2   17    2 o  485.476   2.4652  2357.39   23.936  2355.50   33.823  2359.28   33.877  485.281   3.4849  485.670   3.4877 -0.3891907 4.930396 
1 1 1    2   17    3 f  530.554   2.6677  2815.60   28.307  2817.08   40.051  2814.13   40.015  530.692   3.7735  530.415   3.7720 0.2777100 5.335449 
1 1 1    2   17    4 o  583.955   3.0406  3411.17   35.511  3403.70   50.078  3418.73   50.364  583.312   4.2925  584.598   4.3075 -1.286133 6.081186 
1 1 1    2   17    5 o  139.472   1.9200  194.635   5.3441  195.857   7.3329  193.251   7.8045  139.940   2.6200  139.004   2.8073 0.9357300 3.839982 
1 1 1    2   17    6 o  650.276   3.2262  4230.24   41.957  4241.09   59.539  4219.53   59.136  651.103   4.5722  649.448   4.5528 1.655396 6.452331 
1 1 1    2   17    7 o  331.542   2.1836  1100.81   14.431  1117.76   19.705  1081.22   21.192  334.300   2.9473  328.784   3.2229 5.515656 4.367281 
1 1 1    2   17    8 o  247.386   1.8704  611.833   9.0683  613.353   14.341  610.820   11.705  247.638   2.8956  247.133   2.3682 0.5048370 3.740737 
1 1 1    2   17    9 o  243.456   1.7211  592.748   8.2434  592.986   12.876  592.582   10.731  243.495   2.6440  243.417   2.2042 0.7742310E-01 3.442270 
1 1 1    2   17   10 o  231.585   1.4467  536.361   6.7006  534.705   9.4530  538.033   9.4994  231.226   2.0441  231.944   2.0478 -0.7184906 2.893389 
1 1 1    2   17   11 o  480.101   2.7813  2295.78   26.178  2355.74   41.592  2256.44   33.687  485.253   4.2856  474.949   3.5464 10.30472 5.562649 
1 1 1    2   17   12 o  230.648   2.1534  532.399   9.8867  529.084   14.690  535.144   13.367  229.989   3.1937  231.308   2.8894 -1.318756 4.306802 
1 1 1    2   17   13 f  173.738   2.0064  301.267   6.7748  299.202   8.6033  304.636   10.992  172.961   2.4871  174.516   3.1492 -1.554993 4.012847 
1 1 1    2   17   14 f  844.787   4.1381  7141.17   69.899  7224.32  100.207  7062.36   97.551  849.570   5.8975  840.005   5.8066 9.565552 8.276287 
1 1 1    2   17   15 o  424.704   2.5885  1802.24   21.914  1779.11   29.710  1829.83   32.452  421.725   3.5225  427.683   3.7939 -5.957733 5.177052 
1 1 1    2   17   16 o  452.155   2.4051  2044.47   21.743  2068.49   31.206  2021.81   30.313  454.733   3.4312  449.576   3.3713 5.157135 4.810268 
1 1 1    2   17   17 o  411.548   2.1224  1694.07   17.468  1701.75   24.847  1686.57   24.563  412.470   3.0120  410.627   2.9909 1.842834 4.244729 
1 1 1    2   17   18 o   79.543   2.1100   63.265   3.3509   62.917   4.5985   63.659   4.8929   79.310   2.8990   79.776   3.0667 -0.4651871 4.220045 
1 1 1    2   17   19 o  438.426   2.4716  1921.60   21.534  1934.44   32.381  1911.42   28.834  439.728   3.6820  437.123   3.2981 2.605377 4.943140 
1 1 1    2   17   20 o  249.836   2.2722  624.346   11.304  624.994   16.791  623.808   15.288  249.950   3.3589  249.721   3.0609 0.2290955 4.544367 
1 1 1    2   17   21 o  615.696   3.3405  3793.78   41.133  3815.45   58.562  3772.69   57.786  617.429   4.7424  613.964   4.7060 3.464966 6.681083 
1 1 1    2   17   22 o  376.357   2.2073  1417.17   16.596  1414.10   24.035  1419.97   22.945  375.963   3.1964  376.751   3.0450 -0.7879333 4.414673 
1 1 1    2   17   23 o  523.414   3.3038  2742.71   34.510  2746.54   47.288  2738.33   50.477  523.823   4.5137  523.004   4.8257 0.8196411 6.607613 
1 1 1    2   17   24 o  466.955   2.7092  2182.13   25.301  2185.49   35.838  2178.79   35.725  467.313   3.8345  466.597   3.8282 0.7160645 5.418336 
1 1 1    2   17   25 o  203.842   1.6239  415.744   6.6110  417.554   9.1203  413.739   9.5966  204.311   2.2320  203.372   2.3594 0.9391479 3.247804 
1 1 1    2   17   26 o  588.698   3.3556  3470.83   39.505  3446.43   55.389  3496.09   56.360  586.597   4.7212  590.799   4.7698 -4.201599 6.711230 
1 1 1    2   17   27 o  153.297   1.7152  233.790   4.8340  231.776   5.7786  238.485   8.8225  152.218   1.8981  154.375   2.8575 -2.156906 3.430487 
1 1 1    2   17   28 o  296.609   1.7110  880.261   10.150  878.783   14.295  881.764   14.413  296.359   2.4119  296.860   2.4276 -0.5010376 3.422013 
1 1 1    2   17   29 o  152.128   1.2103  231.544   3.6816  228.971   5.2432  234.045   5.1707  151.294   1.7328  152.962   1.6902 -1.668457 2.420599 
1 1 1    2   17   30 o  283.703   1.6364  805.248   9.2831  798.892   12.975  811.915   13.288  282.558   2.2959  284.849   2.3324 -2.290894 3.272800 
1 1 1    2   17   31 o  101.992   1.1256  103.709   2.2744  106.571   3.4834  101.582   3.0029  103.213   1.6875  100.772   1.4899 2.440598 2.251130 
1 1 1    2   17   32 o   94.807   1.0195   89.913   1.9326   89.949   2.7659   89.879   2.7016   94.825   1.4584   94.789   1.4251 0.3643036E-01 2.039051 
1 1 1    2   17   33 o  106.158   1.0323  111.521   2.1547  119.161   3.4200  106.492   2.7747  109.137   1.5669  103.178   1.3446 5.958656 2.064695 
1 1 1    2   17   34 o  193.081   1.1724  373.012   4.5226  372.828   6.2519  373.214   6.5503  193.034   1.6194  193.129   1.6958 -0.9465027E-01 2.344846 
1 1 1    2   17   35 o  112.122   0.9029  125.706   2.0239  127.861   2.9093  123.685   2.8174  113.052   1.2867  111.191   1.2669 1.860909 1.805742 
1 1 1    2   17   36 o  126.656   0.9302  160.649   2.3358  161.680   3.1110  159.316   3.5365  127.127   1.2236  126.186   1.4013 0.9412079 1.860308 
1 1 1    2   17   37 o  236.000   1.3529  557.373   6.3832  550.000   8.8868  565.229   9.1744  234.391   1.8957  237.609   1.9306 -3.217972 2.705717 
1 1 1    2   17   38 o  124.140   0.8802  154.157   2.1849  155.500   3.1313  152.883   3.0500  124.666   1.2559  123.614   1.2337 1.052322 1.760454 
1 1 1    2   17   39 o   93.024   0.8520   86.685   1.5776   87.667   2.1359   85.506   2.3402   93.607   1.1409   92.440   1.2658 1.166336 1.704062 
1 1 1    2   17   40 o   29.623   1.2971   8.8323   0.7643   8.2316   1.1160   9.3629   1.0489   28.667   1.9464   30.579   1.7150 -1.912231 2.594218 
1 1 1    2   17   41 o  133.228   0.8719  177.615   2.3229  176.897   3.2598  178.356   3.3110  132.955   1.2259  133.501   1.2401 -0.5459442 1.743716 
1 1 1    2   17   42 o   75.330   0.6803   56.753   1.0227   57.095   1.4999   56.456   1.3980   75.541   0.9928   75.119   0.9305 0.4215622 1.360695 
1 1 1    2   17   43 o   54.163   0.7672   29.282   0.8234   28.820   1.0889   29.900   1.2584   53.667   1.0145   54.659   1.1512 -0.9918709 1.534396 
1 1 1    2   17   44 o   67.326   0.6756   45.391   0.8990   45.586   1.1855   45.127   1.3793   67.500   0.8781   67.153   1.0270 0.3471451 1.351222 
1 1 1    2   17   45 o   41.371   0.6786   17.045   0.5479   16.758   0.6993   17.502   0.8819   40.925   0.8544   41.818   1.0544 -0.8929558 1.357121 
1 1 1    2   17   46 o  121.365   0.8510  147.508   2.0652  149.022   2.9025  145.956   2.9392  121.997   1.1896  120.732   1.2173 1.265175 1.701990 
1 1 1    2   17   47 o  106.804   0.7891  114.237   1.6853  115.678   2.3726  112.769   2.3941  107.486   1.1037  106.123   1.1280 1.363182 1.578141 
1 1 1    2   17   48 o   54.641   0.7723   29.900   0.8429   29.864   1.2228   29.932   1.1635   54.608   1.1196   54.674   1.0641 -0.6610870E-01 1.544601 
1 1 1    2   17   49 o   22.787   1.3143   5.2724   0.5922   4.7156   0.8752   5.7428   0.8043   21.656   2.0206   23.919   1.6813 -2.262659 2.628599 
1 1 1    2   17   50 o   78.777   0.6097   62.132   0.9606   62.177   1.3608   62.089   1.3563   78.805   0.8634   78.749   0.8612 0.5564880E-01 1.219453 
1 1 1    2   17   51 f   45.559   0.6081   20.788   0.5540   20.483   0.7868   21.087   0.7802   45.227   0.8698   45.890   0.8500 -0.6631813 1.216203 
1 1 1    2   17   52 o   15.877   1.4621   2.5381   0.4506   2.5745   0.7336   2.5160   0.5709   15.951   2.2997   15.804   1.8062 0.1466932 2.924240 
1 1 1    2   17   53 o   15.751   1.1747   2.5162   0.3672   2.1876   0.5243   2.8326   0.5144   14.726   1.7802   16.776   1.5332 -2.049695 2.349431 
1 1 1    2   17   54 o   30.402   0.5644   9.2593   0.3431   9.1805   0.4798   9.3417   0.4907   30.270   0.7926   30.533   0.8036 -0.2637501 1.128711 
1 1 1    2   17   55 o   16.817   1.1126   2.8046   0.3274   2.7513   0.3786   2.9628   0.6523   16.544   1.1442   17.089   1.9085 -0.5452824 2.225223 
1 1 1    2   17   56 f   20.641   0.6004   4.3146   0.2449   4.5873   0.3289   3.9750   0.3670   21.386   0.7689   19.895   0.9223 1.491070 1.200789 
1 1 1    2   17   57 o   10.139   1.0140   1.0395   0.2012   1.0346   0.2589   1.0469   0.3197   10.121   1.2789   10.156   1.5740 -0.3449535E-01 2.028028 
1 1 1    2   17   58 o   25.674   0.3174   6.6185   0.1375   6.6331   0.1570   6.5703   0.2851   25.746   0.3049   25.603   0.5569 0.1431751 0.6348711 
1 1 1    2   17   59 o   35.221   0.2664   12.402   0.1788   12.358   0.2212   12.484   0.3035   35.138   0.3148   35.304   0.4298 -0.1655617 0.5327340 
1 1 1    2   17   60 o   14.894   0.3412   2.1484   0.0762   2.1111   0.0832   2.3406   0.1891   14.523   0.2866   15.266   0.6193 -0.7429123 0.6823855 
1 1 1    2   17   61 o   23.965   0.1655   5.7635   0.0790   5.5404   0.1157   5.9583   0.1081   23.528   0.2458   24.401   0.2215 -0.8731480 0.3309366 
1 1 1    2   17   62 o   21.455   0.4814   4.9536   0.0940   4.9952   0.0969   4.2943   0.3859   22.341   0.2168   20.570   0.9381 1.770926 0.9628388 
1 1 1    2   17   63 o   16.231   0.7317   2.7054   0.2315   2.7547   0.2976   2.6298   0.3683   16.460   0.9038   16.002   1.1508 0.4589005 1.463317 
1 1 1    2   17   64 o   13.754   0.7963   1.9717   0.2163   2.0711   0.2892   1.8455   0.3260   14.192   1.0188   13.317   1.2241 0.8758535 1.592582 
1 1 1    2   17   65 o   13.041   0.8233   1.8237   0.2082   2.0520   0.2759   1.5218   0.3174   14.097   0.9787   11.984   1.3241 2.112974 1.646511 
1 1 1    2   17   66 o   4.5485   1.2995   0.1567   0.1829   0.1304   0.2602   0.1825   0.2572   4.4368   1.8245   4.6602   1.8509 -0.2233458 2.598990 
1 1 1    2   17   67 f   9.3858   0.8936   0.9600   0.1665   1.0633   0.2328   0.8517   0.2383   9.9585   1.1688   8.8132   1.3521 1.145222 1.787261 
1 1 1    2   17   68 o   9.0602   0.8670   0.8831   0.1553   0.7232   0.2064   1.0914   0.2357   8.1005   1.2742   10.020   1.1760 -1.919327 1.733960 
1 1 1    2   17   69 o   7.0502   0.9382   0.5761   0.1274   0.5486   0.1772   0.6054   0.1832   6.8654   1.3385   7.2350   1.3149 -0.3695979 1.876300 
1 1 1    2   17   70 o   3.0684   0.9631  -0.0041   0.1213   0.0746   0.1656  -0.0953   0.1783   3.3642   1.4240   2.7725   1.2970 0.5917807 1.926115 
1 1 1    2   17   71 o   4.0928   1.0113   0.2127   0.1021   0.2100   0.1490   0.2150   0.1400   4.0704   1.4494   4.1151   1.4108 -0.4472351E-01 2.022600 
1 1 1    2   17   72 o   5.1779   0.9353   0.3388   0.0973   0.3552   0.1324   0.3194   0.1435   5.3751   1.2533   4.9808   1.3888 0.3943276 1.870699 
1 1 1    2   17   73 o   3.1173   0.8755   0.0908   0.0813   0.0996   0.1183   0.0829   0.1119   3.1939   1.2595   3.0408   1.2164 0.1530795 1.751024 
1 1 1    2   17   74 o   4.9730   0.7356   0.2894   0.0707   0.2650   0.1028   0.3114   0.0975   4.7223   1.1067   5.2237   0.9695 -0.5013800 1.471286 
1 1 1    2   17   75 f   4.5167   0.6995   0.2314   0.0641   0.3381   0.0945   0.1404   0.0872   5.5702   0.8484   3.4632   1.1125 2.106946 1.399046 
1 1 1    2   17   76 o   4.9381   0.5833   0.2654   0.0550   0.3514   0.0818   0.1944   0.0744   5.7494   0.7118   4.1269   0.9242 1.622536 1.166526 
1 1 1    2   17   77 o   3.3723   0.7141   0.1249   0.0524   0.1769   0.0818   0.0886   0.0683   3.8823   1.0340   2.8622   0.9851 1.020158 1.428152 
1 1 1    2   17   78 o   2.4193   0.6383   0.0319   0.0462   0.1067   0.0695  -0.0274   0.0619   3.0755   0.9936   1.7630   0.8016 1.312484 1.276671 
1 1 1    2   18    0 o  913.214   4.4676  8344.55  115.385  8344.55  115.385  8344.55  115.385  913.214   6.3182  913.214   6.3182 0.000000 0.000000 
1 1 1    2   18    1 o  158.973   1.6338  252.942   5.0482  253.549   6.4261  251.965   8.1586  159.225   2.0179  158.722   2.5701 0.5027161 3.267633 
1 1 1    2   18    2 o  286.270   1.6287  819.374   9.3234  808.302   13.030  830.990   13.346  284.289   2.2917  288.251   2.3150 -3.961914 3.257465 
1 1 1    2   18    3 o  649.839   3.2229  4224.79   41.887  4207.43   58.971  4242.46   59.506  648.493   4.5468  651.185   4.5690 -2.692627 6.445863 
1 1 1    2   18    4 o  227.339   1.6394  516.807   7.4131  517.728   11.085  516.062   9.9708  227.521   2.4360  227.157   2.1947 0.3635101 3.278858 
1 1 1    2   18    5 f  338.512   1.8273  1145.37   12.365  1124.67   17.164  1167.70   17.830  335.335   2.5592  341.689   2.6091 -6.353546 3.654686 
1 1 1    2   18    6 o  419.830   2.1710  1762.82   18.227  1774.15   25.979  1751.84   25.581  421.158   3.0842  418.503   3.0562 2.655060 4.341975 
1 1 1    2   18    7 o  371.973   2.2314  1384.54   16.592  1406.34   23.224  1361.80   23.713  374.968   3.0968  368.979   3.2134 5.989075 4.462751 
1 1 1    2   18    8 o  660.458   3.2718  4364.44   43.218  4362.97   61.097  4365.90   61.141  660.348   4.6261  660.569   4.6279 -0.2214966 6.543612 
1 1 1    2   18    9 o  378.499   2.0402  1433.15   15.440  1443.22   21.616  1422.66   22.061  379.858   2.8453  377.140   2.9248 2.717804 4.080419 
1 1 1    2   18   10 o  398.132   2.2400  1587.24   17.694  1599.52   23.628  1571.57   26.698  399.894   2.9543  396.371   3.3679 3.523895 4.480000 
1 1 1    2   18   11 o  398.461   2.4914  1587.94   19.816  1593.04   28.959  1583.45   27.175  399.059   3.6285  397.863   3.4151 1.195496 4.982859 
1 1 1    2   18   12 o  518.320   2.7443  2688.36   28.334  2695.62   38.416  2679.70   41.959  519.098   3.7002  517.543   4.0537 1.555054 5.488543 
1 1 1    2   18   13 o  172.905   1.3495  298.982   4.6666  295.206   6.5819  302.799   6.6174  171.807   1.9155  174.003   1.9015 -2.195541 2.699051 
1 1 1    2   18   14 o  199.675   1.5078  399.098   5.9804  395.753   8.9787  401.765   8.0178  198.921   2.2568  200.430   2.0001 -1.508331 3.015616 
1 1 1    2   18   15 o   82.324   2.0466   67.844   3.3574   67.120   4.9510   68.460   4.5683   81.916   3.0220   82.731   2.7609 -0.8151779 4.093296 
1 1 1    2   18   16 o  139.767   1.3531  195.376   3.7818  195.102   5.3949  195.639   5.3027  139.671   1.9313  139.863   1.8957 -0.1923676 2.706191 
1 1 1    2   18   17 o   60.299   2.4028   36.362   2.8952   38.519   4.1357   34.289   4.0544   62.053   3.3324   58.546   3.4626 3.507008 4.805689 
1 1 1    2   18   18 o  318.746   1.9417  1015.49   12.351  1005.11   16.874  1027.48   18.127  316.994   2.6615  320.498   2.8280 -3.503845 3.883476 
1 1 1    2   18   19 o  210.925   1.9568  446.454   8.2238  424.344   11.972  466.206   11.316  205.962   2.9064  215.889   2.6208 -9.926895 3.913549 
1 1 1    2   18   20 o  552.281   3.0113  3052.53   33.261  3059.04   47.196  3046.10   46.883  552.865   4.2683  551.696   4.2490 1.169128 6.022666 
1 1 1    2   18   21 o  208.653   1.4965  435.698   6.2347  430.934   9.0519  439.997   8.5998  207.566   2.1805  209.740   2.0501 -2.174210 2.992902 
1 1 1    2   18   22 o  320.973   1.8843  1027.65   12.007  1007.11   15.965  1054.41   18.219  317.297   2.5158  324.649   2.8060 -7.352081 3.768648 
1 1 1    2   18   23 o  172.056   1.4780  295.714   5.0787  303.108   7.4178  289.190   6.9681  174.077   2.1306  170.035   2.0490 4.041931 2.956011 
1 1 1    2   18   24 o  276.280   1.7573  763.345   9.7069  753.070   13.517  774.286   13.948  274.363   2.4634  278.198   2.5068 -3.835876 3.514632 
1 1 1    2   18   25 o  155.562   1.6660  241.897   5.1607  239.886   6.9658  244.344   7.6836  154.849   2.2492  156.275   2.4584 -1.425629 3.332045 
1 1 1    2   18   26 o  191.841   1.3283  368.014   5.0913  365.099   7.0328  371.224   7.3801  191.045   1.8406  192.638   1.9155 -1.593307 2.656535 
1 1 1    2   18   27 o   36.917   2.5036   13.584   1.8351   13.159   2.4360   14.142   2.7904   36.254   3.3596   37.579   3.7128 -1.324459 5.007167 
1 1 1    2   18   28 o  325.411   1.7623  1059.56   11.469  1068.99   16.334  1050.39   16.106  326.838   2.4988  323.984   2.4857 2.854523 3.524582 
1 1 1    2   18   29 o  105.990   1.2754  112.387   2.7016  112.371   3.8933  112.403   3.7520  105.982   1.8368  105.998   1.7698 -0.1652527E-01 2.550713 
1 1 1    2   18   30 o  105.247   1.0697  110.824   2.2511  110.052   3.2134  111.567   3.1545  104.887   1.5319  105.608   1.4935 -0.7206421 2.139428 
1 1 1    2   18   31 o   79.980   1.2259   63.715   1.9443   66.119   2.9718   61.916   2.5709   81.291   1.8279   78.669   1.6340 2.621552 2.451759 
1 1 1    2   18   32 o   54.383   1.2847   29.462   1.3854   30.577   2.1180   28.628   1.8316   55.277   1.9158   53.490   1.7121 1.787598 2.569303 
1 1 1    2   18   33 o  187.638   1.1477  351.522   4.2855  359.766   6.4210  344.900   5.7549  189.613   1.6932  185.664   1.5498 3.949051 2.295394 
1 1 1    2   18   34 o  235.047   1.3039  552.823   6.1276  558.549   8.7920  547.414   8.5449  236.229   1.8609  233.866   1.8269 2.362762 2.607772 
1 1 1    2   18   35 o  189.195   1.1485  358.276   4.3368  359.038   5.9471  357.411   6.3380  189.415   1.5698  188.976   1.6769 0.4392700 2.297065 
1 1 1    2   18   36 o   17.135   2.9420   3.0684   0.9977   3.1050   1.4625   3.0364   1.3646   17.230   4.2619   17.040   4.0568 0.1901512 5.884042 
1 1 1    2   18   37 o  155.615   1.0752  242.070   3.3118  240.365   4.3731  244.363   5.0713  154.982   1.4109  156.248   1.6229 -1.265793 2.150384 
1 1 1    2   18   38 o  105.787   0.9497  111.640   1.9537  110.510   2.4814  113.483   3.1689  105.094   1.1806  106.480   1.4880 -1.386765 1.899475 
1 1 1    2   18   39 o   87.610   0.7984   76.784   1.3988   77.881   1.9959   75.725   1.9610   88.225   1.1312   86.996   1.1271 1.229408 1.596815 
1 1 1    2   18   40 o   89.871   0.7716   80.797   1.3865   80.081   1.9353   81.552   1.9872   89.462   1.0816   90.279   1.1006 -0.8169632 1.543116 
1 1 1    2   18   41 f   88.558   0.7427   78.491   1.3149   79.116   1.8375   77.835   1.8825   88.921   1.0333   88.196   1.0672 0.7241211 1.485435 
1 1 1    2   18   42 o   26.641   1.2349   7.1039   0.6576   7.4193   0.9460   6.8090   0.9148   27.213   1.7381   26.069   1.7546 1.143623 2.469740 
1 1 1    2   18   43 o   96.077   0.6921   92.371   1.3298   92.581   1.8701   92.157   1.8914   96.187   0.9721   95.966   0.9855 0.2215271 1.384237 
1 1 1    2   18   44 o   50.581   0.6426   25.602   0.6499   25.572   0.9302   25.630   0.9083   50.552   0.9201   50.610   0.8974 -0.5792999E-01 1.285238 
1 1 1    2   18   45 o   63.906   0.6261   40.945   0.7974   41.870   1.0899   39.880   1.1698   64.686   0.8425   63.126   0.9265 1.560165 1.252266 
1 1 1    2   18   46 o   99.892   0.6643   99.433   1.3191   96.085   1.7585  103.741   1.9947   97.982   0.8974  101.802   0.9797 -3.820190 1.328563 
1 1 1    2   18   47 o   44.509   0.5741   19.214   0.4708   18.320   0.5591   21.391   0.8730   42.792   0.6533   46.226   0.9443 -3.434547 1.148242 
1 1 1    2   18   48 o   26.972   1.1349   7.2982   0.6120   7.3687   0.8797   7.2321   0.8520   27.098   1.6231   26.847   1.5867 0.2503662 2.269824 
1 1 1    2   18   49 o   80.674   0.6481   65.092   1.0435   64.000   1.4251   66.353   1.5322   79.949   0.8913   81.399   0.9411 -1.450310 1.296197 
1 1 1    2   18   50 o   28.379   0.9306   8.0787   0.5280   8.0920   0.7571   8.0661   0.7367   28.401   1.3328   28.358   1.2990 0.4326439E-01 1.861127 
1 1 1    2   18   51 o   96.940   0.6368   94.142   1.2346   94.213   1.7485   94.071   1.7436   96.976   0.9015   96.903   0.8997 0.7283783E-01 1.273619 
1 1 1    2   18   52 o   33.632   0.6794   11.372   0.4555   10.865   0.6629   11.824   0.6269   32.917   1.0069   34.347   0.9125 -1.430603 1.358863 
1 1 1    2   18   53 o   20.456   0.9053   4.2024   0.3702   4.3168   0.5333   4.0961   0.5144   20.724   1.2866   20.188   1.2739 0.5357018 1.810619 
1 1 1    2   18   54 o   23.181   0.8157   5.4242   0.3709   5.5240   0.4824   5.2798   0.5802   23.456   1.0283   22.907   1.2664 0.5482864 1.631367 
1 1 1    2   18   55 o   45.792   0.4454   21.005   0.4077   21.173   0.5856   20.847   0.5681   45.969   0.6369   45.615   0.6227 0.3539925 0.8907521 
1 1 1    2   18   56 o   9.3972   1.3465   0.9373   0.2442   1.0261   0.3399   0.8425   0.3511   9.8921   1.7831   8.9023   2.0182 0.9897366 2.693031 
1 1 1    2   18   57 o   8.2781   1.3808   0.7375   0.2253   0.8202   0.3083   0.6429   0.3299   8.7959   1.8147   7.7603   2.0818 1.035591 2.761690 
1 1 1    2   18   58 o   14.028   0.6947   1.9982   0.1934   2.1378   0.2639   1.8363   0.2842   14.569   0.9058   13.486   1.0536 1.083574 1.389433 
1 1 1    2   18   59 o   5.6710   1.3115   0.3247   0.1722   0.3631   0.2333   0.2788   0.2553   5.9010   1.8073   5.4409   1.9010 0.4600730 2.622995 
1 1 1    2   18   60 o   28.287   0.2156   8.0284   0.1207   8.1305   0.1600   7.8939   0.1837   28.499   0.2808   28.076   0.3272 0.4230728 0.4311296 
1 1 1    2   18   61 o   11.850   0.3979   1.4987   0.0705   1.5473   0.0779   1.2811   0.1649   12.429   0.3135   11.270   0.7314 1.159109 0.7957641 
1 1 1    2   18   62 o   10.597   0.7092   1.0922   0.1113   1.2262   0.2812   1.0673   0.1212   10.897   1.2904   10.296   0.5886 0.6008739 1.418336 
1 1 1    2   18   63 o   19.139   0.5650   3.7662   0.1892   3.8160   0.2206   3.6279   0.3680   19.456   0.5670   18.822   0.9775 0.6336899 1.130050 
1 1 1    2   18   64 o   9.0148   1.3008   0.8767   0.2206   0.7221   0.2750   1.1558   0.3694   7.9712   1.7712   10.058   1.9055 -2.087119 2.601562 
1 1 1    2   18   65 o   4.2889   1.2436   0.0577   0.1813  -0.1227   0.2478   0.2655   0.2660   3.4460   1.5790   5.1318   1.9217 -1.685836 2.487212 
1 1 1    2   18   66 o   7.9503   1.0870   0.7249   0.1664   0.7621   0.2321   0.6855   0.2388   8.2091   1.4664   7.6916   1.6048 0.5174379 2.173919 
1 1 1    2   18   67 o   11.230   0.6709   1.3270   0.1505   1.2353   0.2085   1.4267   0.2174   10.816   0.9639   11.643   0.9336 -0.8268318 1.341885 
1 1 1    2   18   68 o   3.9961   1.1301   0.1421   0.1356   0.1581   0.2052   0.1297   0.1807   4.1275   1.6489   3.8647   1.5460 0.2627950 2.260276 
1 1 1    2   18   69 o   6.7731   0.8189   0.5183   0.1078   0.4429   0.1466   0.6070   0.1590   6.1503   1.2356   7.3958   1.0751 -1.245500 1.637892 
1 1 1    2   18   70 o   3.4161   0.9960   0.1063   0.1104   0.1272   0.1578   0.0861   0.1546   3.5377   1.4324   3.2945   1.3842 0.2431905 1.991962 
1 1 1    2   18   71 o   2.8747   0.8934   0.0168   0.0993  -0.0184   0.1351   0.0582   0.1464   2.6495   1.1972   3.0999   1.3263 -0.4504025 1.786761 
1 1 1    2   18   72 o   8.6753   0.5198   0.8321   0.0864   0.9822   0.1151   0.6385   0.1307   9.7001   0.5932   7.6505   0.8539 2.049630 1.039697 
1 1 1    2   18   73 o   2.8350   0.8380   0.0501   0.0803   0.0774   0.1099   0.0188   0.1176   2.9893   1.2016   2.6807   1.1683 0.3086157 1.675961 
1 1 1    2   18   74 o   3.3466   0.8296   0.1186   0.0719   0.0582   0.0986   0.1872   0.1052   2.7737   1.1288   3.9196   1.2161 -1.145891 1.659285 
1 1 1    2   18   75 o   2.5989   0.7552   0.0338   0.0652  -0.0124   0.0893   0.0867   0.0954   2.2231   0.9899   2.9746   1.1408 -0.7515275 1.510442 
1 1 1    2   18   76 o   2.7084   0.7423   0.0642   0.0577   0.0455   0.0797   0.0850   0.0838   2.5184   1.0185   2.8983   1.0800 -0.3799105 1.484552 
1 1 1    2   18   77 o   2.1447   0.6571   0.0052   0.0520   0.0104   0.0716  -0.0007   0.0757   2.1576   0.9255   2.1317   0.9331 0.2592254E-01 1.314240 
1 1 1    2   19    0 o  378.977   2.1751  1436.70   23.312  1436.70   23.312  1436.70   23.312  378.977   3.0761  378.977   3.0761 0.000000 0.000000 
1 1 1    2   19    1 o  509.372   2.6346  2594.50   26.799  2614.31   39.059  2576.87   36.837  511.205   3.8203  507.540   3.6290 3.664642 5.269161 
1 1 1    2   19    2 o  458.643   2.3463  2104.13   21.522  2099.99   30.369  2108.31   30.505  458.190   3.3141  459.096   3.3222 -0.9067078 4.692571 
1 1 1    2   19    3 f  658.145   3.2634  4333.97   42.956  4341.50   60.881  4326.50   60.617  658.713   4.6212  657.576   4.6091 1.137207 6.526805 
1 1 1    2   19    4 o  674.643   3.4157  4554.11   46.045  4557.88   66.592  4550.66   63.736  674.901   4.9335  674.385   4.7255 0.5162964 6.831467 
1 1 1    2   19    5 o  478.626   2.7425  2291.13   26.198  2282.23   35.879  2301.28   38.343  477.637   3.7559  479.614   3.9972 -1.977539 5.484914 
1 1 1    2   19    6 o  511.230   2.5858  2614.27   26.436  2596.91   37.103  2632.16   37.676  509.508   3.6411  512.953   3.6725 -3.445251 5.171531 
1 1 1    2   19    7 o  116.545   1.4841  135.892   3.4579  133.388   4.9283  138.321   4.8531  115.487   2.1337  117.603   2.0633 -2.116402 2.968164 
1 1 1    2   19    8 o  202.161   1.4739  408.100   5.9128  413.759   8.9673  403.747   7.8647  203.397   2.2044  200.924   1.9571 2.473206 2.947811 
1 1 1    2   19    9 o  336.965   1.8223  1135.67   12.281  1134.20   17.378  1137.13   17.358  336.748   2.5803  337.182   2.5739 -0.4336243 3.644561 
1 1 1    2   19   10 o  429.882   2.3297  1848.33   19.940  1850.92   29.645  1846.19   26.947  430.151   3.4459  429.613   3.1362 0.5373840 4.659352 
1 1 1    2   19   11 o  480.878   2.4414  2313.24   23.481  2313.01   33.206  2313.47   33.207  480.854   3.4528  480.901   3.4526 -0.4769897E-01 4.882850 
1 1 1    2   19   12 o  662.106   3.2738  4385.81   43.344  4342.39   60.611  4431.25   62.010  658.756   4.6004  665.457   4.6592 -6.700867 6.547633 
1 1 1    2   19   13 o  212.410   1.5373  451.132   6.4949  452.362   9.7124  450.138   8.7356  212.670   2.2834  212.150   2.0588 0.5201263 3.074541 
1 1 1    2   19   14 o  313.451   2.6822  982.875   16.813  1001.99   23.912  964.180   23.645  316.467   3.7779  310.436   3.8084 6.030365 5.364358 
1 1 1    2   19   15 o  284.955   1.7636  812.169   10.051  813.112   14.269  811.239   14.160  285.119   2.5023  284.791   2.4860 0.3281250 3.527297 
1 1 1    2   19   16 o  270.848   1.6924  733.691   9.1666  737.795   13.066  729.715   12.863  271.593   2.4055  270.102   2.3811 1.490692 3.384733 
1 1 1    2   19   17 o  188.556   1.4444  355.505   5.4443  358.251   7.8415  352.949   7.5647  189.258   2.0717  187.853   2.0134 1.404739 2.888897 
1 1 1    2   19   18 o  142.748   1.7421  203.820   4.9727  198.781   7.0048  208.940   7.0604  140.969   2.4845  144.527   2.4426 -3.558105 3.484111 
1 1 1    2   19   19 o   57.964   2.3702   33.671   2.7389   32.881   4.0113   34.362   3.7487   57.325   3.4987   58.604   3.1983 -1.279289 4.740307 
1 1 1    2   19   20 o  258.038   1.6188  665.977   8.3538  670.534   11.889  661.532   11.741  258.909   2.2959  257.166   2.2827 1.743286 3.237593 
1 1 1    2   19   21 o  321.269   1.7806  1032.55   11.441  1034.24   16.169  1030.85   16.192  321.533   2.5143  321.005   2.5221 0.5278625 3.561284 
1 1 1    2   19   22 o  240.999   1.5964  580.035   7.6437  572.664   10.208  589.444   11.533  239.264   2.1331  242.735   2.3756 -3.470505 3.192751 
1 1 1    2   19   23 o  120.189   1.2328  144.523   2.9627  141.383   4.1983  147.637   4.1814  118.889   1.7657  121.490   1.7209 -2.601471 2.465561 
1 1 1    2   19   24 o  328.920   1.7931  1082.51   11.795  1087.32   16.772  1077.79   16.591  329.644   2.5439  328.197   2.5276 1.446838 3.586145 
1 1 1    2   19   25 o  169.565   1.4089  287.665   4.7772  289.272   6.7077  286.010   6.8054  170.046   1.9723  169.083   2.0124 0.9629669 2.817776 
1 1 1    2   19   26 o  399.162   2.1074  1593.44   16.811  1560.19   23.235  1629.96   24.352  394.801   2.9426  403.522   3.0174 -8.720856 4.214755 
1 1 1    2   19   27 o   91.319   1.2915   83.503   2.3561   85.430   3.2804   81.449   3.3863   92.410   1.7749   90.229   1.8765 2.180794 2.582952 
1 1 1    2   19   28 o   80.362   1.3664   64.476   2.1604   65.388   3.3844   63.850   2.8067   80.837   2.0933   79.888   1.7567 0.9489059 2.732760 
1 1 1    2   19   29 o  201.806   1.4253  406.403   5.7313  419.978   8.5373  395.267   7.7329  204.861   2.0837  198.752   1.9454 6.109253 2.850649 
1 1 1    2   19   30 o  193.984   1.2104  376.280   4.6814  373.770   6.3644  379.239   6.9102  193.283   1.6464  194.685   1.7747 -1.401245 2.420790 
1 1 1    2   19   31 o  113.204   1.1752  128.256   2.6439  127.962   3.9654  128.492   3.5475  113.083   1.7533  113.325   1.5652 -0.2414398 2.350321 
1 1 1    2   19   32 o   73.581   1.0659   54.175   1.5685   53.423   2.2183   54.927   2.2181   73.070   1.5180   74.092   1.4969 -1.022079 2.131860 
1 1 1    2   19   33 o  129.829   0.9826  168.594   2.5497  167.320   3.5345  169.976   3.6818  129.318   1.3666  130.339   1.4124 -1.020142 1.965289 
1 1 1    2   19   34 o  122.880   0.9488  150.794   2.3113  153.182   3.5223  148.989   3.0629  123.729   1.4234  122.032   1.2549 1.696960 1.897627 
1 1 1    2   19   35 o  128.255   0.9194  164.714   2.3565  169.246   3.2989  159.993   3.3674  130.060   1.2682  126.451   1.3315 3.608513 1.838848 
1 1 1    2   19   36 o   61.912   0.9122   38.351   1.1291   38.505   1.6182   38.206   1.5763   62.032   1.3043   61.792   1.2755 0.2400093 1.824309 
1 1 1    2   19   37 o  102.411   0.7890  104.944   1.6158  107.045   2.2864  102.847   2.2838  103.436   1.1052  101.386   1.1263 2.049477 1.577974 
1 1 1    2   19   38 o   40.871   1.0120   16.629   0.8246   17.856   1.2275   15.621   1.1132   42.236   1.4532   39.505   1.4090 2.730621 2.024062 
1 1 1    2   19   39 o   34.654   1.1037   12.006   0.7603   12.184   1.1434   11.865   1.0181   34.882   1.6390   34.427   1.4786 0.4549446 2.207360 
1 1 1    2   19   40 f   35.008   1.0386   12.358   0.7216   11.353   1.0605   13.224   0.9846   33.671   1.5749   36.346   1.3545 -2.675026 2.077218 
1 1 1    2   19   41 o  111.509   0.7527  124.439   1.6786  125.404   2.3683  123.465   2.3795  111.944   1.0578  111.075   1.0711 0.8695526 1.505416 
1 1 1    2   19   42 o   85.373   0.6848   72.935   1.1692   73.024   1.6442   72.844   1.6631   85.426   0.9623   85.320   0.9746 0.1059570 1.369664 
1 1 1    2   19   43 o   35.098   0.8636   12.321   0.6033   12.457   0.9001   12.211   0.8130   35.271   1.2760   34.925   1.1639 0.3459854 1.727128 
1 1 1    2   19   44 o   11.052   2.1932   1.2481   0.5049   1.4812   0.7532   1.0579   0.6804   11.900   3.1248   10.203   3.0785 1.697643 4.386461 
1 1 1    2   19   45 o   26.587   1.0875   7.1821   0.5547   7.4471   0.6998   6.7343   0.9099   27.266   1.2834   25.908   1.7560 1.357483 2.174978 
1 1 1    2   19   46 o   81.287   0.6072   66.137   0.9859   66.220   1.3611   66.046   1.4302   81.342   0.8366   81.232   0.8803 0.1101685 1.214445 
1 1 1    2   19   47 o   51.903   0.5745   26.839   0.5862   26.311   0.7585   27.623   0.9237   51.275   0.7397   52.530   0.8792 -1.255428 1.148959 
1 1 1    2   19   48 o   46.693   0.7454   22.200   0.6003   22.564   0.6948   21.130   1.1924   47.481   0.7317   45.905   1.2988 1.576065 1.490724 
1 1 1    2   19   49 o   28.442   1.1577   8.2065   0.6520   9.2401   0.9044   7.0883   0.9407   30.337   1.4907   26.548   1.7718 3.788071 2.315441 
1 1 1    2   19   50 o   41.271   0.8237   17.114   0.6783   17.610   0.9365   16.567   0.9838   41.906   1.1174   40.637   1.2105 1.269485 1.647364 
1 1 1    2   19   51 o   45.634   0.6991   21.095   0.6252   19.717   0.9695   22.076   0.8179   44.332   1.0935   46.936   0.8713 -2.604084 1.398159 
1 1 1    2   19   52 o   8.0093   2.0182   0.5642   0.4074   0.6453   0.6043   0.4966   0.5516   8.3674   2.9245   7.6512   2.7821 0.7161860 4.036429 
1 1 1    2   19   53 o   52.725   0.5381   27.828   0.5636   28.128   0.8496   27.593   0.7532   52.971   0.8019   52.478   0.7176 0.4932938 1.076156 
1 1 1    2   19   54 o   16.098   1.3497   2.6589   0.4121   2.7089   0.5107   2.5657   0.6975   16.363   1.5605   15.833   2.2027 0.5293550 2.699443 
1 1 1    2   19   55 o   43.641   0.4679   19.038   0.4067   19.675   0.6073   18.520   0.5476   44.297   0.6855   42.985   0.6370 1.312290 0.9357549 
1 1 1    2   19   56 o   16.440   0.8268   2.7313   0.2716   2.6566   0.3883   2.8030   0.3802   16.215   1.1972   16.664   1.1406 -0.4488964 1.653565 
1 1 1    2   19   57 o   5.8562   1.5292   0.2893   0.2368   0.2724   0.3458   0.3042   0.3250   5.8258   2.1891   5.8866   2.1358 -0.6077957E-01 3.058376 
1 1 1    2   19   58 o   43.767   0.3941   19.162   0.3433   19.767   0.5147   18.677   0.4608   44.382   0.5799   43.152   0.5340 1.229969 0.7882797 
1 1 1    2   19   59 o   27.916   0.2768   7.7226   0.1433   7.5829   0.1722   8.0382   0.2587   27.519   0.3128   28.312   0.4568 -0.7933598 0.5536323 
1 1 1    2   19   60 o   19.623   0.2957   3.8902   0.1021   3.9229   0.1191   3.7999   0.1981   19.792   0.3008   19.454   0.5091 0.3382664 0.5913064 
1 1 1    2   19   61 o   8.0292   1.1053   0.8210   0.1583   0.3761   0.2799   1.0302   0.1919   5.9952   1.9944   10.063   0.9535 -4.067869 2.210571 
1 1 1    2   19   62 o   20.922   0.3427   4.2889   0.0968   4.5572   0.2709   4.2497   0.1036   21.245   0.6376   20.599   0.2515 0.6461277 0.6853816 
1 1 1    2   19   63 f   5.5915   1.0136   0.3834   0.1218   0.1282   0.2273   0.4861   0.1442   4.3282   1.7329   6.8549   1.0522 -2.526655 2.027301 
1 1 1    2   19   64 o   9.9535   0.5232   1.0261   0.0928   0.9781   0.1748   1.0450   0.1095   9.7409   0.8971   10.166   0.5387 -0.4250708 1.046442 
1 1 1    2   19   65 o   6.9508   1.1572   0.5731   0.1597   0.6812   0.2177   0.4471   0.2350   7.7752   1.4541   6.1263   1.8005 1.648933 2.314303 
1 1 1    2   19   66 o   6.1356   1.1518   0.4515   0.1447   0.5047   0.2006   0.3939   0.2089   6.5510   1.5526   5.7202   1.7018 0.8307590 2.303666 
1 1 1    2   19   67 o   3.4284   1.0367   0.0205   0.1325   0.1294   0.1818  -0.1028   0.1934   3.8862   1.5523   2.9706   1.3746 0.9155900 2.073476 
1 1 1    2   19   68 o   5.0117   1.0621   0.3064   0.1181   0.2178   0.1622   0.4064   0.1724   4.2920   1.5138   5.7314   1.4903 -1.439344 2.124261 
1 1 1    2   19   69 o   2.7877   0.8910  -0.0285   0.1079   0.0309   0.1499  -0.0925   0.1556   3.0115   1.3158   2.5638   1.2018 0.4476118 1.782030 
1 1 1    2   19   70 o   4.8560   1.0079   0.3063   0.1042   0.3316   0.1522   0.2839   0.1430   5.0341   1.4391   4.6780   1.4114 0.3560834 2.015745 
1 1 1    2   19   71 o   3.2820   0.9308   0.0985   0.0936   0.0622   0.1269   0.1417   0.1386   2.9989   1.2568   3.5652   1.3732 -0.5662346 1.861510 
1 1 1    2   19   72 o   3.9307   0.9051   0.1895   0.0817   0.1729   0.1133   0.2076   0.1179   3.7757   1.2688   4.0857   1.2911 -0.3099649 1.810186 
1 1 1    2   19   73 o   2.9889   0.8401   0.0796   0.0751   0.0665   0.1031   0.0944   0.1097   2.8659   1.1590   3.1120   1.2166 -0.2460554 1.680257 
1 1 1    2   19   74 o   3.4171   0.8090   0.1357   0.0651   0.1373   0.0910   0.1341   0.0932   3.4321   1.1375   3.4020   1.1508 0.3006315E-01 1.618080 
1 1 1    2   19   75 o   2.3498   0.7164   0.0126   0.0613   0.0236   0.0862   0.0013   0.0873   2.4166   1.0253   2.2830   1.0008 0.1335561 1.432727 
1 1 1    2   19   76 o   5.4975   0.4473   0.3191   0.0474   0.4289   0.0691   0.2213   0.0653   6.4344   0.5371   4.5605   0.7154 1.873877 0.8946034 
1 1 1    2   19   77 o   2.1821   0.6850  -0.0159   0.0617   0.0241   0.0781  -0.0827   0.1008   2.3355   0.9826   2.0288   0.9546 0.3066952 1.369948 
1 1 1    2   20    0 o   78.141   2.1673   61.349   4.7740   61.349   4.7740   61.349   4.7740   78.141   3.0650   78.141   3.0650 0.000000 0.000000 
1 1 1    2   20    1 o  151.331   1.4764  228.950   4.4675  223.293   6.2497  234.861   6.3886  149.421   2.0913  153.242   2.0845 -3.821411 2.952726 
1 1 1    2   20    2 o  600.431   2.9922  3606.65   35.928  3634.06   51.233  3580.12   50.398  602.674   4.2505  598.188   4.2126 4.486755 5.984325 
1 1 1    2   20    3 o  230.839   1.7559  532.059   8.0414  525.994   10.686  539.979   12.211  229.327   2.3298  232.351   2.6277 -3.023743 3.511784 
1 1 1    2   20    4 f  159.369   1.4433  254.067   4.5904  254.818   6.2931  253.213   6.7107  159.621   1.9713  159.116   2.1087 0.5046387 2.886640 
1 1 1    2   20    5 o  536.008   2.6962  2874.26   28.903  2881.31   40.980  2867.29   40.772  536.661   3.8180  535.356   3.8079 1.305969 5.392360 
1 1 1    2   20    6 o  319.135   1.7567  1018.62   11.212  1013.29   15.787  1024.05   15.927  318.292   2.4800  319.977   2.4888 -1.684570 3.513499 
1 1 1    2   20    7 o  181.749   1.4856  330.207   5.3871  332.722   7.9112  328.033   7.3561  182.393   2.1687  181.105   2.0309 1.288116 2.971173 
1 1 1    2   20    8 o  325.392   1.9052  1059.28   12.394  1068.84   17.341  1049.31   17.722  326.894   2.6523  323.891   2.7358 3.002960 3.810441 
1 1 1    2   20    9 o  119.509   1.7230  143.118   4.1090  137.926   5.9462  147.863   5.6847  117.429   2.5318  121.588   2.3377 -4.158623 3.445997 
1 1 1    2   20   10 f  615.087   3.4418  3783.78   42.230  3822.40   62.138  3750.64   57.569  617.984   5.0274  612.190   4.7019 5.794434 6.883514 
1 1 1    2   20   11 o  249.133   1.8111  619.414   8.9689  608.561   11.990  633.202   13.515  246.664   2.4304  251.602   2.6857 -4.938156 3.622132 
1 1 1    2   20   12 o  213.685   1.6003  456.453   6.8330  462.279   9.9038  451.159   9.4397  214.985   2.3034  212.385   2.2223 2.599915 3.200652 
1 1 1    2   20   13 o  234.757   2.3544  548.924   10.965  533.144   14.517  569.885   16.731  230.852   3.1443  238.662   3.5052 -7.809891 4.708828 
1 1 1    2   20   14 f  109.980   1.7739  121.687   3.8548  116.150   5.8528  125.929   5.1229  107.755   2.7158  112.205   2.2828 -4.450111 3.547788 
1 1 1    2   20   15 o  254.960   2.1242  645.578   10.483  668.939   17.282  631.976   13.186  258.570   3.3418  251.351   2.6231 7.219864 4.248353 
1 1 1    2   20   16 o  381.525   2.2836  1456.28   17.423  1462.75   24.842  1450.02   24.444  382.358   3.2485  380.693   3.2104 1.665009 4.567262 
1 1 1    2   20   17 o  280.779   2.0503  789.717   11.436  797.501   15.351  780.008   17.144  282.344   2.7184  279.215   3.0700 3.129272 4.100585 
1 1 1    2   20   18 o  276.535   1.6525  764.837   9.1194  766.921   13.352  763.015   12.485  276.885   2.4112  276.185   2.2602 0.7002869 3.304919 
1 1 1    2   20   19 o  247.798   1.7378  613.678   8.6039  627.417   12.500  601.307   11.861  250.430   2.4956  245.167   2.4190 5.263123 3.475586 
1 1 1    2   20   20 o  161.338   1.3260  259.988   4.2738  252.766   5.8778  268.089   6.2254  158.964   1.8488  163.711   1.9014 -4.746201 2.651996 
1 1 1    2   20   21 o   73.581   1.5180   54.180   2.2334   55.148   3.1420   53.191   3.1751   74.246   2.1160   72.916   2.1772 1.329872 3.036046 
1 1 1    2   20   22 o  204.466   1.3667  418.140   5.5444  417.599   7.3878  418.837   8.3893  204.320   1.8079  204.613   2.0500 -0.2930908 2.733348 
1 1 1    2   20   23 o  188.592   1.2574  355.537   4.7295  352.543   6.4403  359.043   6.9679  187.733   1.7153  189.451   1.8390 -1.718307 2.514766 
1 1 1    2   20   24 o  122.531   1.2963  149.626   3.1567  145.382   4.2077  155.089   4.7742  120.554   1.7452  124.509   1.9172 -3.955093 2.592545 
1 1 1    2   20   25 o  104.796   1.0919  109.875   2.2882  111.277   3.2195  108.445   3.2527  105.472   1.5262  104.120   1.5620 1.351662 2.183838 
1 1 1    2   20   26 o  152.552   1.0833  232.815   3.3049  234.131   4.6550  231.477   4.6929  152.987   1.5214  152.117   1.5425 0.8700714 2.166549 
1 1 1    2   20   27 o   77.629   1.1372   60.298   1.7653   61.097   2.4849   59.484   2.5083   78.149   1.5899   77.110   1.6265 1.039215 2.274444 
1 1 1    2   20   28 o  121.974   1.2104  148.330   2.9203  145.425   3.8379  152.325   4.5007  120.565   1.5916  123.383   1.8239 -2.818115 2.420707 
1 1 1    2   20   29 f  138.299   0.9979  191.333   2.7600  192.879   3.9225  189.818   3.8844  138.852   1.4125  137.746   1.4100 1.106155 1.995770 
1 1 1    2   20   30 o   36.405   1.8373   13.288   1.3350   14.351   1.8951   12.241   1.8808   37.854   2.5032   34.956   2.6903 2.897583 3.674699 
1 1 1    2   20   31 o  122.262   1.1728  149.499   2.8625  151.066   4.1854  148.122   3.9236  122.861   1.7033  121.663   1.6125 1.197845 2.345519 
1 1 1    2   20   32 o  176.658   1.1696  311.844   4.0831  315.477   6.2959  309.207   5.3642  177.535   1.7732  175.783   1.5258 1.751984 2.339265 
1 1 1    2   20   33 o  132.191   0.9110  174.723   2.4036  173.089   3.2898  176.594   3.5203  131.531   1.2506  132.852   1.3249 -1.320953 1.821901 
1 1 1    2   20   34 o   40.906   1.4001   16.786   1.1433   17.759   1.6048   15.783   1.6293   42.115   1.9053   39.698   2.0522 2.417252 2.800275 
1 1 1    2   20   35 f   50.817   1.0656   25.626   1.0773   27.993   1.6290   23.787   1.4361   52.884   1.5402   48.750   1.4729 4.133286 2.131132 
1 1 1    2   20   36 o   34.847   1.2976   12.181   0.8981   11.983   1.3459   12.341   1.2059   34.588   1.9457   35.107   1.7175 -0.5190239 2.595270 
1 1 1    2   20   37 o  183.022   1.0436  335.142   3.8182  340.722   5.5003  329.953   5.3045  184.490   1.4907  181.555   1.4609 2.935333 2.087159 
1 1 1    2   20   38 o   55.576   1.0077   30.949   1.1190   31.791   1.5621   30.062   1.6037   56.354   1.3859   54.798   1.4633 1.556606 2.015457 
1 1 1    2   20   39 o   54.767   0.7972   30.098   0.8695   29.017   1.2768   31.034   1.1874   53.845   1.1857   55.689   1.0661 -1.844589 1.594453 
1 1 1    2   20   40 o   52.187   0.7871   27.255   0.8178   27.274   1.2161   27.239   1.1051   52.202   1.1648   52.172   1.0591 0.2986526E-01 1.574266 
1 1 1    2   20   41 o   70.651   0.6783   49.940   0.9569   50.121   1.3943   49.779   1.3157   70.771   0.9851   70.532   0.9327 0.2391129 1.356612 
1 1 1    2   20   42 o   92.376   0.6728   85.374   1.2425   86.173   1.7864   84.626   1.7294   92.793   0.9626   91.959   0.9403 0.8348999 1.345607 
1 1 1    2   20   43 o   37.612   0.9007   14.278   0.6718   15.322   0.9155   13.060   0.9890   39.118   1.1702   36.106   1.3695 3.011364 1.801403 
1 1 1    2   20   44 o   30.569   0.8674   9.3297   0.5265   9.6051   0.7987   9.1181   0.7001   30.964   1.2898   30.174   1.1601 0.7898903 1.734774 
1 1 1    2   20   45 o   79.784   0.5995   63.681   0.9561   64.536   1.3786   62.889   1.3270   80.299   0.8584   79.270   0.8370 1.029449 1.198952 
1 1 1    2   20   46 o   17.115   1.4326   2.9055   0.4858   2.6675   0.6361   3.2386   0.7524   16.289   1.9525   17.941   2.0970 -1.651960 2.865274 
1 1 1    2   20   47 o   47.114   0.6363   22.127   0.5727   21.894   0.7097   22.562   0.9698   46.769   0.7587   47.459   1.0217 -0.6900673 1.272590 
1 1 1    2   20   48 f   33.122   0.8563   10.852   0.5420   11.496   0.9252   10.516   0.6687   33.847   1.3668   32.397   1.0321 1.450546 1.712691 
1 1 1    2   20   49 o   14.210   1.2106   2.1309   0.3228   2.3839   0.4081   1.7084   0.5275   15.409   1.3241   13.010   2.0271 2.399165 2.421204 
1 1 1    2   20   50 o   51.664   0.7412   26.775   0.7650   26.820   1.0573   26.726   1.1081   51.714   1.0223   51.615   1.0734 0.9861755E-01 1.482344 
1 1 1    2   20   51 o   31.949   0.9273   10.265   0.5895   10.297   0.7955   10.226   0.8781   32.012   1.2425   31.885   1.3770 0.1275272 1.854670 
1 1 1    2   20   52 o   26.563   0.9966   7.1125   0.5260   7.1386   0.7056   7.0799   0.7891   26.629   1.3249   26.496   1.4891 0.1329441 1.993160 
1 1 1    2   20   53 o   17.168   1.4683   3.0665   0.4933   3.4047   0.6591   2.6357   0.7438   18.309   1.7999   16.028   2.3205 2.281496 2.936691 
1 1 1    2   20   54 o   26.328   0.7657   6.9571   0.3925   7.0711   0.6342   6.8863   0.4996   26.483   1.1975   26.174   0.9545 0.3095303 1.531304 
1 1 1    2   20   55 o   11.933   1.3977   1.4999   0.3212   1.3712   0.4820   1.6026   0.4306   11.338   2.2044   12.528   1.7188 -1.189359 2.795301 
1 1 1    2   20   56 o   17.331   0.7504   3.0300   0.2600   3.1134   0.3745   2.9523   0.3613   17.561   1.0662   17.101   1.0564 0.4590569 1.500898 
1 1 1    2   20   57 o   16.217   0.6946   2.6620   0.2244   2.3947   0.3169   2.9308   0.3179   15.391   1.0296   17.043   0.9325 -1.652496 1.389127 
1 1 1    2   20   58 o   4.4055   1.3022   0.0374   0.1944  -0.0596   0.2694   0.1428   0.2809   3.9621   1.7468   4.8489   1.9317 -0.8867762 2.604389 
1 1 1    2   20   59 o   18.041   0.4701   3.2906   0.1687   3.4448   0.2306   3.1130   0.2475   18.505   0.6231   17.577   0.7040 0.9279671 0.9401286 
1 1 1    2   20   60 o   22.241   0.4242   5.1087   0.1712   4.6667   0.3101   5.3023   0.2053   21.498   0.7213   22.984   0.4465 -1.485603 0.8483455 
1 1 1    2   20   61 f   3.4146   1.0930  -0.0945   0.1565  -0.1557   0.2623  -0.0607   0.1951   3.5466   1.6248   3.2825   1.4624 0.2640851 2.186020 
1 1 1    2   20   62 o   12.655   0.5570   1.6458   0.1205   1.6033   0.2432   1.6595   0.1387   12.484   0.9741   12.826   0.5406 -0.3415766 1.114060 
1 1 1    2   20   63 o   5.5816   1.0682   0.3410   0.1156   0.3667   0.2092   0.3296   0.1387   5.6885   1.7050   5.4748   1.2872 0.2136807 2.136304 
1 1 1    2   20   64 o   6.2527   1.0065   0.4441   0.1280   0.2962   0.1836   0.5840   0.1785   5.1088   1.6110   7.3966   1.2069 -2.287760 2.012944 
1 1 1    2   20   65 o   3.6470   1.0034   0.1094   0.1045   0.1326   0.1593   0.0920   0.1383   3.8422   1.4741   3.4518   1.3618 0.3904095 2.006811 
1 1 1    2   20   66 o   4.4129   1.1161   0.2040   0.1287   0.1153   0.1776   0.3020   0.1867   3.7957   1.5267   5.0302   1.6284 -1.234473 2.232138 
1 1 1    2   20   67 o   4.5250   1.0211   0.2276   0.1160   0.3857   0.1658   0.0761   0.1623   5.6262   1.4606   3.4237   1.4272 2.202517 2.042171 
1 1 1    2   20   68 o   2.8105   0.8910  -0.0215   0.1053  -0.0840   0.1486   0.0416   0.1493   2.5438   1.1877   3.0772   1.3286 -0.5334783 1.782081 
1 1 1    2   20   69 o   4.8310   0.9411   0.2957   0.0944   0.3320   0.1338   0.2596   0.1332   5.1544   1.2981   4.5076   1.3628 0.6468134 1.882141 
1 1 1    2   20   70 o   5.8706   0.7476   0.3999   0.0846   0.3936   0.1180   0.4065   0.1212   5.8265   1.0514   5.9147   1.0631 -0.8824253E-01 1.495176 
1 1 1    2   20   71 o   3.1406   0.8822   0.0918   0.0823   0.0778   0.1105   0.1093   0.1234   2.9959   1.2045   3.2853   1.2892 -0.2894251 1.764338 
1 1 1    2   20   72 o   4.9829   0.7247   0.2879   0.0698   0.3089   0.0995   0.2675   0.0981   5.1868   0.9947   4.7789   1.0543 0.4078522 1.449488 
1 1 1    2   20   73 o   2.4692   0.7579   0.0132   0.0688   0.0106   0.0910   0.0166   0.1052   2.3804   1.0324   2.5580   1.1099 -0.1775959 1.515841 
1 1 1    2   20   74 o   3.1103   0.7518   0.1079   0.0564   0.0988   0.0803   0.1168   0.0793   3.0162   1.0647   3.2045   1.0618 -0.1883209 1.503695 
1 1 1    2   20   75 o   2.3997   0.6867   0.0389   0.0514   0.0255   0.0734   0.0517   0.0719   2.2952   0.9584   2.5042   0.9838 -0.2089949 1.373487 
1 1 1    2   20   76 o   2.3890   0.6614   0.0454   0.0461   0.0562   0.0663   0.0353   0.0642   2.5010   0.9535   2.2770   0.9169 0.2240074 1.322848 
1 1 1    2   21    0 o  241.681   1.6304  584.310   11.143  584.310   11.143  584.310   11.143  241.681   2.3058  241.681   2.3058 0.000000 0.000000 
1 1 1    2   21    1 o  244.685   1.6410  598.797   8.0301  602.047   11.412  595.611   11.301  245.343   2.3258  244.028   2.3155 1.314590 3.281903 
1 1 1    2   21    2 o  366.541   2.1808  1344.22   15.976  1337.51   23.000  1350.47   22.208  365.655   3.1450  367.427   3.0220 -1.772064 4.361631 
1 1 1    2   21    3 o  287.436   2.0040  828.107   11.441  811.602   17.126  841.410   15.376  284.839   3.0062  290.033   2.6507 -5.194153 4.007903 
1 1 1    2   21    4 o  185.262   1.8896  342.769   6.9946  355.450   10.169  331.383   9.6360  188.508   2.6973  182.015   2.6470 6.492828 3.779156 
1 1 1    2   21    5 o  383.552   2.3206  1471.70   17.802  1463.77   25.121  1479.70   25.230  382.514   3.2836  384.589   3.2802 -2.075653 4.641293 
1 1 1    2   21    6 o  170.321   1.8298  290.952   6.1238  285.892   9.5581  294.475   7.9758  169.057   2.8269  171.585   2.3242 -2.527634 3.659649 
1 1 1    2   21    7 o  395.410   2.5255  1564.25   19.971  1568.95   28.419  1559.66   28.069  395.996   3.5883  394.824   3.5547 1.171906 5.050922 
1 1 1    2   21    8 o   56.938   2.9999   32.409   3.3983   37.134   4.9121   28.071   4.7063   60.917   4.0318   52.960   4.4433 7.956772 5.999853 
1 1 1    2   21    9 o  181.010   1.8112  327.283   6.5082  331.448   9.8516  324.057   8.6693  182.028   2.7061  179.993   2.4082 2.034912 3.622487 
1 1 1    2   21   10 o   64.905   2.8961   42.769   3.6295   44.693   4.6289   39.698   5.8479   66.835   3.4629   62.975   4.6430 3.859509 5.792186 
1 1 1    2   21   11 o  176.781   1.5989  312.144   5.6467  303.607   7.7681  321.710   8.2225  174.222   2.2294  179.340   2.2924 -5.117783 3.197703 
1 1 1    2   21   12 o  165.252   1.6126  273.096   5.3125  272.422   7.2253  273.889   7.8382  165.032   2.1891  165.473   2.3684 -0.4402313 3.225125 
1 1 1    2   21   13 o  306.335   2.3123  937.811   13.740  934.316   17.409  943.583   22.375  305.600   2.8483  307.069   3.6433 -1.469666 4.624555 
1 1 1    2   21   14 o  391.561   2.2124  1533.40   17.321  1561.31   24.856  1507.05   24.151  395.022   3.1462  388.100   3.1114 6.922394 4.424841 
1 1 1    2   21   15 o   78.140   1.9411   60.882   3.0261   58.320   4.1090   63.918   4.4734   76.350   2.6909   79.929   2.7984 -3.578896 3.882228 
1 1 1    2   21   16 o  236.362   1.6159  558.738   7.6253  556.613   10.468  561.140   11.130  235.886   2.2189  236.838   2.3497 -0.9523926 3.231816 
1 1 1    2   21   17 o  114.907   1.4528  132.112   3.3380  134.459   4.7010  129.725   4.7406  115.937   2.0274  113.877   2.0815 2.060020 2.905649 
1 1 1    2   21   18 o  102.273   1.4040  104.673   2.8706  107.960   4.0519  101.360   4.0674  103.886   1.9502  100.659   2.0204 3.226585 2.808053 
1 1 1    2   21   19 o  379.819   2.1335  1443.91   16.207  1447.32   22.872  1440.47   22.968  380.270   3.0073  379.368   3.0272 0.9022522 4.267048 
1 1 1    2   21   20 o  268.732   1.6116  722.428   8.6587  718.143   12.072  726.968   12.427  267.913   2.2529  269.551   2.3051 -1.637787 3.223166 
1 1 1    2   21   21 o  144.426   1.2679  208.460   3.6072  209.814   5.6174  207.509   4.7056  144.820   1.9394  144.031   1.6335 0.7891998 2.535711 
1 1 1    2   21   22 o  180.650   1.3101  326.659   4.7290  331.322   6.5780  321.670   6.8034  181.987   1.8073  179.313   1.8971 2.673935 2.620144 
1 1 1    2   21   23 o  278.323   1.5546  775.137   8.6537  773.240   12.204  777.056   12.273  277.981   2.1951  278.666   2.2021 -0.6844482 3.109269 
1 1 1    2   21   24 o   27.749   2.9569   8.1368   1.5312   5.6453   2.2191   10.401   2.1154   23.274   4.9192   32.224   3.2823 -8.949844 5.913723 
1 1 1    2   21   25 f  110.827   1.0309  122.855   2.2848  123.719   3.2612  122.023   3.2020  111.210   1.4662  110.445   1.4496 0.7645721 2.061824 
1 1 1    2   21   26 o  192.278   1.1844  369.889   4.5547  367.894   6.4290  371.900   6.4537  191.757   1.6763  192.798   1.6737 -1.041275 2.368829 
1 1 1    2   21   27 o  236.952   1.4135  561.810   6.6703  560.687   9.0242  563.161   9.9035  236.700   1.9062  237.204   2.0875 -0.5039825 2.826941 
1 1 1    2   21   28 o  134.854   1.1931  181.967   3.2048  182.102   4.7516  181.855   4.3407  134.895   1.7612  134.812   1.6099 0.8309937E-01 2.386130 
1 1 1    2   21   29 o  141.048   1.0500  199.075   2.9559  198.843   4.3178  199.279   4.0552  140.968   1.5315  141.128   1.4367 -0.1599426 2.099914 
1 1 1    2   21   30 o  130.330   0.9407  169.960   2.4518  168.302   3.4773  171.599   3.4574  129.698   1.3406  130.963   1.3200 -1.264938 1.881345 
1 1 1    2   21   31 o  113.405   0.8945  128.670   2.0282  128.753   2.9070  128.590   2.8312  113.440   1.2813  113.370   1.2486 0.7022858E-01 1.789068 
1 1 1    2   21   32 o   97.583   0.8698   95.170   1.6945   96.907   2.4819   93.653   2.3191   98.415   1.2609   96.751   1.1985 1.663910 1.739635 
1 1 1    2   21   33 o  111.918   0.9276  125.269   2.0748  127.062   3.0014  123.629   2.8712  112.684   1.3318  111.153   1.2916 1.530579 1.855206 
1 1 1    2   21   34 o   95.900   0.9674   92.295   1.8416   89.853   2.7596   94.256   2.4729   94.748   1.4563   97.052   1.2740 -2.303612 1.934875 
1 1 1    2   21   35 o   73.877   0.9627   54.622   1.4123   54.647   2.1277   54.603   1.8883   73.889   1.4398   73.866   1.2782 0.2239990E-01 1.925308 
1 1 1    2   21   36 o   23.116   1.8435   5.3706   0.8508   5.5645   1.1831   5.1628   1.2244   23.552   2.5116   22.681   2.6992 0.8715210 3.686995 
1 1 1    2   21   37 o  104.337   0.8427  108.907   1.7557  109.703   2.5593  108.200   2.4131  104.695   1.2222  103.979   1.1604 0.7154922 1.685339 
1 1 1    2   21   38 o   35.076   1.1817   12.325   0.8274   12.326   1.2074   12.323   1.1362   35.076   1.7211   35.076   1.6197 -0.1907349E-04 2.363360 
1 1 1    2   21   39 o   61.620   0.7496   37.997   0.9234   38.083   1.3282   37.915   1.2846   61.687   1.0765   61.553   1.0435 0.1347809 1.499257 
1 1 1    2   21   40 o   78.265   0.7052   61.231   1.0991   62.032   1.6371   60.574   1.4831   78.728   1.0397   77.802   0.9532 0.9254684 1.410495 
1 1 1    2   21   41 o   75.983   0.6685   57.708   1.0146   59.178   1.4778   56.396   1.3956   76.897   0.9609   75.069   0.9295 1.827293 1.336921 
1 1 1    2   21   42 f  129.970   0.7793  169.107   2.0254  168.046   2.8387  170.207   2.8908  129.555   1.0956  130.384   1.1086 -0.8283386 1.558580 
1 1 1    2   21   43 o   43.249   0.8019   18.789   0.6908   19.511   0.9466   17.967   1.0103   44.143   1.0722   42.354   1.1927 1.788456 1.603839 
1 1 1    2   21   44 o   38.450   0.7280   14.820   0.5562   14.655   0.8327   14.953   0.7474   38.254   1.0884   38.647   0.9670 -0.3923187 1.455916 
1 1 1    2   21   45 o   62.164   0.5770   38.657   0.7167   39.205   1.0395   38.161   0.9894   62.582   0.8305   61.745   0.8012 0.8368225 1.153953 
1 1 1    2   21   46 f   60.067   0.6062   36.107   0.7251   35.928   0.9796   36.324   1.0785   59.906   0.8176   60.228   0.8953 -0.3223381 1.212440 
1 1 1    2   21   47 o   26.583   1.0650   7.1909   0.5447   6.7384   0.8873   7.4645   0.6900   25.887   1.7138   27.280   1.2647 -1.393490 2.129927 
1 1 1    2   21   48 o   52.106   0.5419   27.158   0.5620   26.895   0.7563   27.482   0.8397   51.828   0.7296   52.384   0.8015 -0.5552330 1.083842 
1 1 1    2   21   49 o   28.010   0.6625   7.9297   0.3643   8.2360   0.4775   7.5027   0.5637   28.671   0.8327   27.350   1.0306 1.320131 1.324913 
1 1 1    2   21   50 o   19.227   1.0576   3.6470   0.3283   3.5956   0.3670   3.8521   0.7339   18.934   0.9692   19.519   1.8800 -0.5846443 2.115159 
1 1 1    2   21   51 o   44.347   0.6908   19.666   0.6106   20.594   0.9095   18.904   0.8239   45.292   1.0040   43.403   0.9492 1.888824 1.381655 
1 1 1    2   21   52 o   27.486   0.8740   7.5916   0.4788   7.8370   0.7116   7.3885   0.6473   27.884   1.2759   27.088   1.1948 0.7963848 1.748027 
1 1 1    2   21   53 o   27.979   0.6990   7.8750   0.3909   8.1503   0.5525   7.5989   0.5532   28.471   0.9704   27.486   1.0064 0.9855309 1.397985 
1 1 1    2   21   54 o   21.934   0.8238   4.9125   0.3528   5.1380   0.4585   4.5852   0.5524   22.583   1.0152   21.285   1.2976 1.298935 1.647513 
1 1 1    2   21   55 o   19.925   0.8003   4.0158   0.3176   4.0425   0.4312   3.9842   0.4697   20.008   1.0775   19.843   1.1835 0.1645660 1.600586 
1 1 1    2   21   56 o   5.3726   1.5543   0.1328   0.2636   0.1456   0.3486   0.1159   0.4029   5.2768   2.1322   5.4684   2.2621 -0.1915936 3.108580 
1 1 1    2   21   57 o   13.761   0.8108   1.9066   0.2197   2.0357   0.3466   1.8198   0.2842   14.130   1.2263   13.392   1.0609 0.7380466 1.621563 
1 1 1    2   21   58 o   23.595   0.4046   5.6083   0.1905   5.3153   0.2742   5.8814   0.2647   22.993   0.5963   24.197   0.5470 -1.203789 0.8091973 
1 1 1    2   21   59 o   26.809   0.3743   7.2575   0.1893   7.1229   0.3258   7.3262   0.2327   26.597   0.6125   27.021   0.4305 -0.4240456 0.7486998 
1 1 1    2   21   60 o   6.6930   1.2673   0.4748   0.1685   0.6001   0.2798   0.4036   0.2110   7.3215   1.8961   6.0645   1.6818 1.256953 2.534525 
1 1 1    2   21   61 o   16.675   0.4674   2.8730   0.1386   2.6902   0.2610   2.9449   0.1636   16.247   0.8031   17.103   0.4784 -0.8555546 0.9347838 
1 1 1    2   21   62 o   18.932   0.3578   3.7651   0.1149   3.3348   0.2290   3.9097   0.1328   18.132   0.6315   19.733   0.3364 -1.601088 0.7155221 
1 1 1    2   21   63 o   19.371   0.3032   3.9282   0.0873   3.5666   0.2088   4.0050   0.0962   18.755   0.5566   19.986   0.2406 -1.231546 0.6063426 
1 1 1    2   21   64 o   7.1571   0.8763   0.5608   0.1225   0.6201   0.1767   0.5059   0.1699   7.5991   1.1625   6.7152   1.3117 0.8838406 1.752654 
1 1 1    2   21   65 o   8.0920   0.6303   0.6986   0.1002   0.5992   0.1482   0.7822   0.1360   7.5095   0.9870   8.6746   0.7842 -1.165141 1.260597 
1 1 1    2   21   66 o   9.2811   0.3948   0.9713   0.0650   0.6540   0.1099   1.1419   0.0806   7.9367   0.6925   10.625   0.3793 -2.688662 0.7895700 
1 1 1    2   21   67 o   4.4372   1.0252   0.2432   0.1060   0.1938   0.1464   0.2976   0.1536   4.0311   1.4365   4.8434   1.4631 -0.8122420 2.050409 
1 1 1    2   21   68 o   3.9795   0.9312   0.1839   0.0961   0.3061   0.1355   0.0603   0.1363   4.9106   1.3422   3.0483   1.2910 1.862340 1.862320 
1 1 1    2   21   69 o   3.4056   0.9043   0.1147   0.0908   0.0136   0.1333   0.2022   0.1240   2.7844   1.2281   4.0268   1.3277 -1.242427 1.808600 
1 1 1    2   21   70 o   4.5543   0.8475   0.2531   0.0784   0.2348   0.1102   0.2719   0.1115   4.3743   1.2163   4.7342   1.1806 -0.3598390 1.695065 
1 1 1    2   21   71 o   3.3884   0.8813   0.1257   0.0800   0.1649   0.1127   0.0861   0.1135   3.7043   1.2657   3.0726   1.2267 0.6317093 1.762573 
1 1 1    2   21   72 o   2.4432   0.7471   0.0144   0.0669   0.0156   0.0962   0.0134   0.0933   2.4648   1.0652   2.4215   1.0477 0.4327822E-01 1.494124 
1 1 1    2   21   73 o   2.4125   0.7319   0.0156   0.0633  -0.0028   0.0862   0.0371   0.0933   2.2457   0.9894   2.5793   1.0789 -0.3336251 1.463880 
1 1 1    2   21   74 o   2.1616   0.6659   0.0021   0.0540   0.0107   0.0776  -0.0060   0.0753   2.2318   0.9606   2.0914   0.9225 0.1403859 1.331792 
1 1 1    2   21   75 o   2.3888   0.6548   0.0395   0.0475  -0.0043   0.0677   0.0816   0.0665   2.0032   0.8798   2.7744   0.9702 -0.7712448 1.309686 
1 1 1    2   22    0 o  396.860   2.5106  1575.83   28.176  1575.83   28.176  1575.83   28.176  396.860   3.5505  396.860   3.5505 0.000000 0.000000 
1 1 1    2   22    1 f  211.973   1.9919  449.417   8.4031  448.715   11.333  450.274   12.524  211.793   2.6754  212.153   2.9517 -0.3598175 3.983727 
1 1 1    2   22    2 o  210.918   1.7219  445.334   7.2567  435.391   10.421  454.695   10.111  208.629   2.4975  213.207   2.3712 -4.577942 3.443826 
1 1 1    2   22    3 f  475.522   2.9468  2262.94   28.024  2247.23   39.381  2279.06   39.887  473.851   4.1554  477.193   4.1794 -3.341583 5.893600 
1 1 1    2   22    4 o  320.319   2.2001  1026.48   14.072  1027.41   20.497  1025.65   19.352  320.452   3.1982  320.186   3.0221 0.2660522 4.400170 
1 1 1    2   22    5 o  185.070   1.6202  342.245   5.9930  352.180   8.6685  333.148   8.2945  187.639   2.3099  182.500   2.2725 5.139557 3.240319 
1 1 1    2   22    6 o  420.174   3.1940  1767.73   26.746  1772.30   36.351  1762.33   39.492  420.785   4.3194  419.563   4.7063 1.222137 6.388000 
1 1 1    2   22    7 o  324.996   2.5892  1055.95   16.721  1065.87   25.168  1048.12   22.373  326.348   3.8560  323.645   3.4564 2.703735 5.178346 
1 1 1    2   22    8 o  289.165   1.9731  836.235   11.408  824.639   15.915  848.493   16.362  287.105   2.7716  291.226   2.8091 -4.121246 3.946263 
1 1 1    2   22    9 o  561.781   3.4623  3162.60   38.629  3179.99   51.743  3140.72   58.062  563.573   4.5906  559.989   5.1843 3.584045 6.924590 
1 1 1    2   22   10 o  139.456   1.6626  194.569   4.6320  194.013   6.7054  195.076   6.4061  139.264   2.4074  139.647   2.2937 -0.3833466 3.325164 
1 1 1    2   22   11 o  138.092   1.3393  190.492   3.6960  196.861   5.3595  184.717   5.1037  140.290   1.9101  135.895   1.8778 4.395493 2.678572 
1 1 1    2   22   12 o   82.300   1.7403   67.794   2.8618   68.548   3.9737   66.981   4.1249   82.777   2.4002   81.823   2.5206 0.9532776 3.480624 
1 1 1    2   22   13 o   71.704   1.7412   51.424   2.4963   53.164   3.5622   49.744   3.4994   72.896   2.4433   70.512   2.4814 2.384087 3.482384 
1 1 1    2   22   14 o  244.723   1.4813  599.112   7.2500  596.534   10.223  601.719   10.284  244.194   2.0931  245.253   2.0966 -1.058777 2.962576 
1 1 1    2   22   15 o  159.656   1.5593  254.943   4.9780  258.357   7.1289  251.694   6.9544  160.698   2.2181  158.613   2.1922 2.084900 3.118631 
1 1 1    2   22   16 o  321.773   1.7808  1035.95   11.460  1042.07   16.322  1030.00   16.093  322.710   2.5290  320.836   2.5080 1.873566 3.561673 
1 1 1    2   22   17 f  360.301   1.9457  1299.13   14.020  1303.76   19.936  1294.60   19.721  360.935   2.7617  359.667   2.7416 1.268402 3.891465 
1 1 1    2   22   18 o  224.614   1.4308  504.935   6.4098  502.051   9.4075  507.435   8.7571  224.011   2.0998  225.217   1.9441 -1.205673 2.861601 
1 1 1    2   22   19 o  161.066   1.1718  259.508   3.7746  259.606   5.3393  259.410   5.3369  161.097   1.6572  161.036   1.6571 0.6082153E-01 2.343510 
1 1 1    2   22   20 o  179.152   1.1990  320.844   4.2940  328.078   6.1926  314.146   5.9594  181.094   1.7098  177.209   1.6815 3.885651 2.398041 
1 1 1    2   22   21 o  161.077   1.1333  259.521   3.6506  261.781   5.2065  257.336   5.1200  161.766   1.6093  160.387   1.5961 1.378922 2.266589 
1 1 1    2   22   22 o  184.779   1.1791  341.585   4.3572  339.367   6.1614  343.804   6.1627  184.178   1.6727  185.379   1.6622 -1.200607 2.358119 
1 1 1    2   22   23 o   75.397   1.1891   57.003   1.7887   54.389   2.5817   59.416   2.4805   73.730   1.7508   77.065   1.6094 -3.335526 2.378117 
1 1 1    2   22   24 o  208.046   1.2728  433.203   5.2888  430.871   7.6688  435.318   7.3036  207.508   1.8478  208.583   1.7508 -1.074905 2.545525 
1 1 1    2   22   25 o  133.372   1.0040  177.978   2.6779  175.659   3.7981  180.271   3.7763  132.507   1.4331  134.237   1.4066 -1.729263 2.008094 
1 1 1    2   22   26 o  179.359   1.1195  321.835   4.0148  324.301   5.7505  319.491   5.6079  180.028   1.5971  178.690   1.5692 1.338104 2.238986 
1 1 1    2   22   27 o  106.316   1.0454  113.320   2.1977  114.628   2.9071  111.577   3.3572  107.038   1.3580  105.594   1.5897 1.443855 2.090761 
1 1 1    2   22   28 o   15.379   3.2542   2.3992   1.0919   1.9093   1.5697   2.8583   1.5197   14.177   4.7234   16.581   4.4775 -2.404385 6.508355 
1 1 1    2   22   29 o  113.345   0.9052  128.531   2.0512  128.708   2.9441  128.364   2.8593  113.420   1.2979  113.270   1.2622 0.1500626 1.810400 
1 1 1    2   22   30 o  163.406   1.0157  267.182   3.3190  268.202   4.7426  266.204   4.6464  163.711   1.4485  163.102   1.4244 0.6088867 2.031485 
1 1 1    2   22   31 o   71.825   0.8995   51.520   1.2898   53.192   1.8930   50.072   1.7622   72.910   1.2982   70.741   1.2455 2.169266 1.799064 
1 1 1    2   22   32 o   40.994   1.1998   16.746   0.9805   17.784   1.4599   15.893   1.3234   42.145   1.7320   39.843   1.6607 2.302441 2.399595 
1 1 1    2   22   33 o   77.789   0.8682   60.311   1.3398   62.396   2.0429   58.737   1.7748   78.962   1.2936   76.617   1.1582 2.344604 1.736340 
1 1 1    2   22   34 o   62.949   0.8703   39.554   1.0913   40.731   1.6276   38.593   1.4709   63.796   1.2756   62.102   1.1843 1.693748 1.740602 
1 1 1    2   22   35 o  129.454   0.8529  167.726   2.2081  166.624   3.1349  168.812   3.1107  129.031   1.2148  129.877   1.1976 -0.8459015 1.705841 
1 1 1    2   22   36 o   64.369   0.9246   41.475   1.1842   41.477   1.7667   41.474   1.5956   64.367   1.3724   64.371   1.2394 -0.4028320E-02 1.849218 
1 1 1    2   22   37 o   61.988   0.8400   38.461   1.0412   37.276   1.4667   39.665   1.4782   61.025   1.2017   62.952   1.1741 -1.926319 1.680078 
1 1 1    2   22   38 o   80.676   0.7575   65.103   1.2220   66.941   1.7523   63.364   1.7049   81.783   1.0713   79.568   1.0713 2.214874 1.515075 
1 1 1    2   22   39 o   66.835   0.7909   44.885   1.0478   46.099   1.4023   43.350   1.5765   67.867   1.0332   65.802   1.1979 2.064224 1.581872 
1 1 1    2   22   40 o   61.313   0.7068   37.635   0.8661   37.416   1.2461   37.840   1.2047   61.140   1.0191   61.487   0.9796 -0.3471184 1.413567 
1 1 1    2   22   41 o   19.461   1.4955   3.8000   0.5786   3.8528   0.8694   3.7580   0.7753   19.578   2.2203   19.345   2.0040 0.2331696 2.990919 
1 1 1    2   22   42 o   65.038   0.6404   42.317   0.8288   42.561   1.2375   42.117   1.1161   65.205   0.9489   64.870   0.8603 0.3349380 1.280841 
1 1 1    2   22   43 o   29.453   0.9388   8.6464   0.5493   9.0951   0.8343   8.3031   0.7298   30.121   1.3850   28.785   1.2677 1.335585 1.877576 
1 1 1    2   22   44 o   46.543   0.6447   21.712   0.5955   21.506   0.8972   21.875   0.7962   46.341   0.9681   46.745   0.8516 -0.4036751 1.289359 
1 1 1    2   22   45 f  141.843   0.7975  201.482   2.2612  205.981   3.2657  197.339   3.1340  143.360   1.1390  140.327   1.1167 3.033463 1.595092 
1 1 1    2   22   46 o   29.523   0.8935   8.7226   0.5259   8.4950   0.7119   8.9960   0.7803   29.103   1.2230   29.943   1.3029 -0.8397694 1.786986 
1 1 1    2   22   47 f   31.731   0.7531   10.075   0.4774   9.5788   0.6575   10.628   0.6944   30.907   1.0636   32.555   1.0665 -1.648375 1.506210 
1 1 1    2   22   48 o   29.925   0.6999   8.9961   0.4178   9.2458   0.5757   8.7181   0.6073   30.368   0.9478   29.482   1.0300 0.8861828 1.399728 
1 1 1    2   22   49 o   9.8694   1.7323   1.0342   0.3375   1.0598   0.4421   0.9984   0.5226   10.019   2.2599   9.7202   2.6261 0.2983055 3.464662 
1 1 1    2   22   50 o   27.418   0.5710   7.5824   0.2998   7.6961   0.3749   7.3808   0.4991   27.716   0.6763   27.121   0.9202 0.5951385 1.141986 
1 1 1    2   22   51 o   32.006   0.4119   10.208   0.2488   10.101   0.3042   10.423   0.4323   31.764   0.4788   32.248   0.6702 -0.4835110 0.8237001 
1 1 1    2   22   52 o   26.666   0.8669   7.3832   0.4330   7.8318   0.5363   6.5434   0.7339   27.909   0.9609   25.423   1.4433 2.485636 1.733899 
1 1 1    2   22   53 f   18.088   0.8685   3.3049   0.3140   3.4137   0.4520   3.2034   0.4366   18.375   1.2299   17.800   1.2264 0.5745068 1.736915 
1 1 1    2   22   54 o   7.6473   1.6415   0.5898   0.2904   0.2946   0.4054   0.9008   0.4161   6.1808   2.3571   9.1139   2.2852 -2.933097 3.283000 
1 1 1    2   22   55 o   17.365   0.7801   3.0554   0.2705   2.8407   0.3807   3.2744   0.3845   16.742   1.1368   17.989   1.0687 -1.246605 1.560298 
1 1 1    2   22   56 o   7.0075   1.5256   0.5264   0.2347   0.4932   0.3436   0.5555   0.3214   6.8472   2.2086   7.1679   2.1051 -0.3206015 3.051129 
1 1 1    2   22   57 o   6.1286   1.4464   0.3177   0.2348   0.6536   0.3365  -0.0010   0.3277   7.6963   2.1197   4.5609   1.9686 3.135363 2.892872 
1 1 1    2   22   58 o   10.707   0.9767   1.2211   0.2025   1.4060   0.2702   0.9841   0.3059   11.714   1.1532   9.6995   1.5767 2.014799 1.953459 
1 1 1    2   22   59 o   15.679   0.5771   2.4806   0.1800   2.3683   0.2400   2.6249   0.2720   15.285   0.7850   16.074   0.8461 -0.7891998 1.154196 
1 1 1    2   22   60 o   4.2394   1.2272   0.0916   0.1609   0.1518   0.2636   0.0558   0.2031   4.6548   1.8652   3.8240   1.5954 0.8307855 2.454425 
1 1 1    2   22   61 o   5.8755   1.2544   0.3740   0.1477   0.4356   0.2816   0.3506   0.1735   6.1536   2.0007   5.5975   1.5136 0.5560932 2.508744 
1 1 1    2   22   62 o   4.7703   1.0951   0.2571   0.1270   0.1094   0.2135   0.3379   0.1580   4.0727   1.6600   5.4679   1.4288 -1.395217 2.190199 
1 1 1    2   22   63 o   8.2970   0.7214   0.7593   0.1090   0.6370   0.1894   0.8199   0.1333   7.6723   1.2344   8.9217   0.7470 -1.249473 1.442824 
1 1 1    2   22   64 o   11.076   0.4388   1.2989   0.0844   1.1676   0.1625   1.3474   0.0988   10.610   0.7660   11.541   0.4281 -0.9304743 0.8775016 
1 1 1    2   22   65 o   3.6344   0.9801   0.1238   0.1017   0.0650   0.1501   0.1737   0.1383   3.3021   1.3743   3.9667   1.3977 -0.6645634 1.960191 
1 1 1    2   22   66 o   8.4855   0.5362   0.7733   0.0823   0.7321   0.1501   0.7911   0.0985   8.2159   0.9132   8.7551   0.5623 -0.5391550 1.072409 
1 1 1    2   22   67 o   3.2747   0.9479   0.0934   0.0995   0.0607   0.1398   0.1269   0.1415   3.0723   1.3048   3.4770   1.3755 -0.4047246 1.895876 
1 1 1    2   22   68 o   4.0976   0.9448   0.2106   0.0889   0.2133   0.1243   0.2077   0.1271   4.1245   1.3284   4.0707   1.3440 0.5373716E-01 1.889687 
1 1 1    2   22   69 o   3.0017   0.8751   0.0686   0.0856   0.0400   0.1268   0.0926   0.1161   2.8704   1.2315   3.1330   1.2437 -0.2625837 1.750294 
1 1 1    2   22   70 o   3.0950   0.8343   0.0863   0.0755   0.1528   0.1078   0.0222   0.1058   3.5934   1.2370   2.5966   1.1198 0.9968143 1.668518 
1 1 1    2   22   71 o   3.3064   0.8760   0.1145   0.0775   0.1483   0.1209   0.0909   0.1010   3.5739   1.3024   3.0389   1.1719 0.5350773 1.751983 
1 1 1    2   22   72 o   2.7754   0.7642   0.0462   0.0675  -0.0363   0.0943   0.1329   0.0966   2.1556   0.9826   3.3951   1.1708 -1.239526 1.528452 
1 1 1    2   22   73 o   3.1167   0.7653   0.1039   0.0601   0.0632   0.0841   0.1466   0.0861   2.7039   1.0633   3.5295   1.1011 -0.8255563 1.530685 
1 1 1    2   22   74 o   2.0566   0.6531  -0.0200   0.0561  -0.0142   0.0793  -0.0259   0.0793   2.0905   0.9317   2.0228   0.9155 0.6769991E-01 1.306214 
1 1 1    2   23    0 o  154.693   1.6175  239.498   7.0736  239.498   7.0736  239.498   7.0736  154.693   2.2875  154.693   2.2875 0.000000 0.000000 
1 1 1    2   23    1 o  296.443   2.1113  880.013   12.500  864.601   18.077  894.133   17.304  293.949   3.0748  298.938   2.8942 -4.988800 4.222661 
1 1 1    2   23    2 o  151.522   2.0546  228.351   5.9589  225.084   7.3944  234.403   10.064  149.997   2.4648  153.047   3.2880 -3.049362 4.109279 
1 1 1    2   23    3 o  259.559   2.0314  672.269   10.482  658.266   14.006  690.098   15.804  256.501   2.7301  262.616   3.0089 -6.114349 4.062877 
1 1 1    2   23    4 o   68.327   2.1431   46.716   2.9276   46.750   4.1964   46.683   4.0863   68.351   3.0698   68.304   2.9912 0.4734039E-01 4.286128 
1 1 1    2   23    5 o  286.106   2.0202  819.110   11.552  820.597   16.050  817.510   16.640  286.379   2.8023  285.833   2.9108 0.5455627 4.040494 
1 1 1    2   23    6 o  214.332   1.4561  459.451   6.2301  458.242   8.5458  460.823   9.1017  214.033   1.9964  214.631   2.1203 -0.5977173 2.912261 
1 1 1    2   23    7 o  235.902   1.6201  556.716   7.6436  553.279   10.781  560.189   10.839  235.169   2.2921  236.633   2.2903 -1.463959 3.240226 
1 1 1    2   23    8 o  445.369   2.3737  1986.96   21.095  1961.22   30.783  2009.76   28.966  442.631   3.4773  448.106   3.2321 -5.474640 4.747406 
1 1 1    2   23    9 o  231.798   1.4252  537.361   6.5982  534.990   9.0865  540.006   9.5971  231.259   1.9646  232.336   2.0653 -1.077316 2.850462 
1 1 1    2   23   10 o  102.334   1.3084  104.837   2.6758  107.832   3.7484  101.726   3.8209  103.826   1.8051  100.842   1.8945 2.984055 2.616783 
1 1 1    2   23   11 o   66.555   1.6636   44.287   2.2120   43.652   3.0482   44.993   3.2147   66.053   2.3074   67.058   2.3970 -1.005417 3.327133 
1 1 1    2   23   12 o  102.795   1.6669  105.744   3.4260  108.756   4.8476  102.739   4.8427  104.258   2.3248  101.331   2.3895 2.926498 3.333863 
1 1 1    2   23   13 o  263.002   1.4662  691.707   7.7095  681.786   10.728  702.302   11.087  261.054   2.0548  264.950   2.0922 -3.896698 2.932476 
1 1 1    2   23   14 o  227.999   1.3329  519.955   6.0776  526.151   8.6628  513.948   8.5288  229.336   1.8887  226.661   1.8814 2.674866 2.665838 
1 1 1    2   23   15 o  224.189   1.3140  502.808   5.8915  503.418   8.3090  502.192   8.3547  224.326   1.8520  224.052   1.8645 0.2741089 2.627944 
1 1 1    2   23   16 o   45.877   2.1766   20.874   1.9850   19.371   2.6357   22.843   3.0171   43.989   2.9959   47.765   3.1583 -3.776638 4.353165 
1 1 1    2   23   17 o  258.146   1.4200  666.734   7.3311  669.612   10.415  663.908   10.321  258.698   2.0129  257.594   2.0034 1.103607 2.839998 
1 1 1    2   23   18 o  119.703   1.0790  143.373   2.5823  144.802   3.6138  141.882   3.6914  120.314   1.5018  119.093   1.5498 1.220451 2.158083 
1 1 1    2   23   19 f  130.466   1.0981  170.254   2.8650  168.737   4.0161  171.825   4.0882  129.874   1.5462  131.057   1.5597 -1.182434 2.196210 
1 1 1    2   23   20 o  112.286   1.0155  126.123   2.2805  125.671   3.2135  126.582   3.2369  112.084   1.4335  112.489   1.4388 -0.4053421 2.031023 
1 1 1    2   23   21 o  188.470   1.1771  355.659   4.4272  359.737   6.0834  351.068   6.4552  189.623   1.6041  187.318   1.7231 2.305466 2.354151 
1 1 1    2   23   22 o   49.593   1.4761   24.443   1.4572   26.375   2.1942   22.918   1.9491   51.333   2.1372   47.853   2.0366 3.480202 2.952168 
1 1 1    2   23   23 o  209.680   1.1861  439.882   4.9734  443.935   7.0944  435.966   6.9739  210.629   1.6841  208.732   1.6705 1.897934 2.372117 
1 1 1    2   23   24 o  136.915   1.1286  187.936   3.0376  185.617   4.7409  189.550   3.9563  136.189   1.7406  137.641   1.4372 -1.452057 2.257216 
1 1 1    2   23   25 o  159.842   0.9982  255.611   3.1908  253.498   4.4832  257.780   4.5424  159.173   1.4083  160.511   1.4150 -1.338165 1.996358 
1 1 1    2   23   26 o  106.126   0.8924  112.683   1.8941  112.452   2.6901  112.909   2.6674  106.018   1.2687  106.234   1.2555 -0.2159042 1.784854 
1 1 1    2   23   27 o   66.321   1.0449   44.063   1.3785   44.484   1.8600   43.550   2.0533   66.676   1.3948   65.967   1.5563 0.7091827 2.089896 
1 1 1    2   23   28 o   90.498   0.9096   81.809   1.6332   83.005   2.4789   80.892   2.1710   91.078   1.3609   89.918   1.2072 1.160576 1.819127 
1 1 1    2   23   29 o   74.900   0.8744   56.127   1.3095   56.364   1.8750   55.901   1.8296   75.054   1.2491   74.746   1.2239 0.3082352 1.748759 
1 1 1    2   23   30 o  136.837   0.8772  187.340   2.4003  188.809   3.4268  185.924   3.3633  137.363   1.2473  136.311   1.2337 1.052383 1.754372 
1 1 1    2   23   31 o   51.400   0.9850   26.375   1.0110   27.628   1.4816   25.282   1.3830   52.539   1.4100   50.261   1.3759 2.278450 1.970064 
1 1 1    2   23   32 o   22.310   1.8808   4.9884   0.8387   5.2476   1.2075   4.7468   1.1657   22.870   2.6399   21.750   2.6797 1.119680 3.761662 
1 1 1    2   23   33 o   36.076   1.1978   13.000   0.8620   13.493   1.2752   12.585   1.1696   36.703   1.7372   35.450   1.6496 1.253113 2.395663 
1 1 1    2   23   34 o   70.402   0.7736   49.443   1.0867   51.822   1.6039   47.424   1.4776   71.961   1.1144   68.842   1.0732 3.118950 1.547148 
1 1 1    2   23   35 o   79.985   0.7311   64.026   1.1693   63.729   1.6711   64.310   1.6366   79.803   1.0470   80.167   1.0208 -0.3644714 1.462267 
1 1 1    2   23   36 o   86.919   0.7575   75.542   1.3041   76.095   1.9906   75.127   1.7261   87.193   1.1415   86.646   0.9960 0.5467072 1.514969 
1 1 1    2   23   37 o   64.156   0.7409   41.185   0.9506   41.954   1.3568   40.444   1.3322   64.744   1.0478   63.568   1.0478 1.175617 1.481851 
1 1 1    2   23   38 o   36.732   0.9572   13.548   0.7013   12.911   1.0144   14.131   0.9706   35.900   1.4128   37.563   1.2919 -1.662777 1.914410 
1 1 1    2   23   39 o   91.114   0.7440   83.098   1.3547   83.376   1.9558   82.843   1.8782   91.259   1.0716   90.970   1.0323 0.2886581 1.487907 
1 1 1    2   23   40 o   55.964   0.8202   31.361   0.9172   31.245   1.2701   31.487   1.3259   55.857   1.1370   56.070   1.1823 -0.2131920 1.640301 
1 1 1    2   23   41 o   30.800   1.2114   9.4888   0.7431   8.3242   1.0217   10.796   1.0827   28.797   1.7740   32.804   1.6502 -4.007114 2.422888 
1 1 1    2   23   42 o   56.643   0.6904   32.111   0.7806   32.387   1.1413   31.868   1.0701   56.870   1.0034   56.416   0.9484 0.4539452 1.380713 
1 1 1    2   23   43 o   66.244   0.6671   43.987   0.8821   43.239   1.2819   44.660   1.2158   65.705   0.9755   66.783   0.9103 -1.077911 1.334231 
1 1 1    2   23   44 f   37.491   0.7363   14.003   0.5439   14.541   0.8522   13.633   0.7065   38.089   1.1186   36.893   0.9575 1.196205 1.472503 
1 1 1    2   23   45 o   38.997   0.6801   15.346   0.5220   14.591   0.8030   15.899   0.6869   38.153   1.0523   39.842   0.8620 -1.689487 1.360298 
1 1 1    2   23   46 o   35.627   0.7305   12.759   0.4859   12.639   0.8556   12.817   0.5904   35.484   1.2057   35.769   0.8252 -0.2850456 1.461050 
1 1 1    2   23   47 o   34.284   0.6410   11.736   0.4374   11.336   0.5863   12.237   0.6568   33.632   0.8716   34.936   0.9400 -1.303825 1.281964 
1 1 1    2   23   48 o   45.747   0.5120   20.959   0.4675   20.865   0.6395   21.066   0.6850   45.641   0.7006   45.854   0.7469 -0.2137337 1.024086 
1 1 1    2   23   49 f   8.8302   1.8764   0.7322   0.3439   0.5515   0.4179   1.1107   0.6050   7.4540   2.4372   10.206   2.8537 -2.752479 3.752827 
1 1 1    2   23   50 o   41.954   0.4296   17.575   0.3551   17.298   0.4623   17.974   0.5547   41.558   0.5562   42.350   0.6549 -0.7916603 0.8591712 
1 1 1    2   23   51 f   34.248   0.4579   11.825   0.2954   11.957   0.3626   11.565   0.5097   34.549   0.5247   33.948   0.7506 0.6014977 0.9158467 
1 1 1    2   23   52 o   17.886   0.5789   3.1363   0.1982   2.9577   0.2439   3.4835   0.3401   17.165   0.7106   18.606   0.9140 -1.440281 1.157764 
1 1 1    2   23   53 o   45.274   0.4227   20.565   0.3777   20.541   0.5836   20.582   0.4954   45.239   0.6450   45.308   0.5467 -0.6880188E-01 0.8454807 
1 1 1    2   23   54 o   23.741   0.5774   5.6847   0.2738   5.4059   0.3905   5.9542   0.3840   23.162   0.8429   24.320   0.7894 -1.157537 1.154818 
1 1 1    2   23   55 o   15.350   0.7731   2.3963   0.2371   2.3250   0.3401   2.4638   0.3306   15.121   1.1246   15.580   1.0611 -0.4590397 1.546212 
1 1 1    2   23   56 o   9.1640   1.2145   0.9029   0.2144   0.9209   0.3042   0.8851   0.3022   9.2598   1.7065   9.0682   1.7285 0.1915913 2.429015 
1 1 1    2   23   57 o   13.326   0.7531   1.8177   0.2001   1.7501   0.2916   1.8778   0.2750   13.078   1.1147   13.574   1.0131 -0.4958239 1.506273 
1 1 1    2   23   58 o   10.798   0.8377   1.2032   0.1808   1.1896   0.2594   1.2162   0.2522   10.732   1.2084   10.864   1.1605 -0.1327581 1.675372 
1 1 1    2   23   59 o   19.208   0.5402   3.7329   0.2007   3.6731   0.2527   3.8351   0.3304   19.041   0.6635   19.376   0.8527 -0.3343372 1.080400 
1 1 1    2   23   60 o   8.5001   1.0462   0.7763   0.1730   0.8761   0.2678   0.7049   0.2265   9.0104   1.4862   7.9897   1.4730 1.020725 2.092493 
1 1 1    2   23   61 o   4.3016   1.2482   0.1230   0.1657   0.1317   0.2807   0.1184   0.2053   4.5322   1.8822   4.0710   1.6398 0.4611239 2.496331 
1 1 1    2   23   62 o   11.296   0.5515   1.3732   0.1155   1.1502   0.1952   1.4935   0.1433   10.484   0.9308   12.108   0.5918 -1.623848 1.103019 
1 1 1    2   23   63 o   5.1525   1.0156   0.3135   0.1065   0.2842   0.1809   0.3291   0.1318   4.9192   1.6033   5.3857   1.2472 -0.4665155 2.031298 
1 1 1    2   23   64 o   14.621   0.2921   2.2565   0.0645   2.0264   0.1506   2.3081   0.0714   14.082   0.5347   15.160   0.2353 -1.078332 0.5841765 
1 1 1    2   23   65 o   11.953   0.3698   1.4542   0.0863   1.5292   0.1394   1.4076   0.1098   12.169   0.5728   11.737   0.4679 0.4317207 0.7395824 
1 1 1    2   23   66 o   4.1277   0.9861   0.2108   0.0954   0.2536   0.1502   0.1818   0.1236   4.4035   1.4610   3.8519   1.3248 0.5516095 1.972258 
1 1 1    2   23   67 o   3.6105   0.9300   0.1496   0.0847   0.1648   0.1416   0.1411   0.1058   3.7368   1.4014   3.4842   1.2230 0.2525115 1.860030 
1 1 1    2   23   68 o   2.4113   0.7907  -0.0868   0.0941   0.0043   0.1336  -0.1764   0.1325   2.7405   1.2162   2.0821   1.0107 0.6583123 1.581408 
1 1 1    2   23   69 o   4.0409   0.9254   0.2029   0.0851   0.2086   0.1247   0.1978   0.1165   4.0826   1.3313   3.9991   1.2859 0.8345509E-01 1.850883 
1 1 1    2   23   70 o   3.1710   0.8769   0.0941   0.0822   0.0516   0.1148   0.1390   0.1178   2.8496   1.1946   3.4924   1.2841 -0.6428115 1.753859 
1 1 1    2   23   71 o   4.4855   0.7677   0.2416   0.0687   0.1981   0.1010   0.2789   0.0936   4.0421   1.1781   4.9289   0.9846 -0.8867469 1.535324 
1 1 1    2   23   72 o   4.1191   0.7665   0.1974   0.0636   0.2352   0.0980   0.1699   0.0837   4.4429   1.1061   3.7952   1.0613 0.6476049 1.532904 
1 1 1    2   23   73 o   2.2953   0.7106  -0.0104   0.0636   0.0429   0.0939  -0.0557   0.0865   2.6263   1.0894   1.9643   0.9128 0.6619564 1.421279 
1 1 1    2   24    0 o  340.652   2.8283  1161.82   27.242  1161.82   27.242  1161.82   27.242  340.652   3.9997  340.652   3.9997 0.000000 0.000000 
1 1 1    2   24    1 o  130.162   1.5126  169.492   3.9377  168.527   5.5483  170.472   5.5893  129.789   2.1374  130.536   2.1409 -0.7467346 3.025244 
1 1 1    2   24    2 o  338.473   1.8702  1146.23   12.658  1135.99   17.719  1156.90   18.090  336.931   2.6295  340.014   2.6601 -3.083984 3.740415 
1 1 1    2   24    3 o  200.123   1.5740  401.338   6.2594  406.691   8.4205  394.728   9.3577  201.622   2.0882  198.623   2.3556 2.999161 3.147946 
1 1 1    2   24    4 o  373.279   2.2547  1387.97   16.628  1437.36   25.792  1352.84   21.751  378.907   3.4035  367.650   2.9582 11.25775 4.509396 
1 1 1    2   24    5 o  304.202   1.8028  925.854   10.967  918.006   15.358  934.018   15.665  302.888   2.5353  305.516   2.5637 -2.627930 3.605573 
1 1 1    2   24    6 o   99.289   1.5811   98.530   3.1360  100.646   4.5651   96.639   4.3154  100.296   2.2758   98.281   2.1955 2.015259 3.162152 
1 1 1    2   24    7 o  129.253   1.3526  167.135   3.4958  163.186   4.9354  171.112   4.9523  127.719   1.9321  130.786   1.8933 -3.066177 2.705120 
1 1 1    2   24    8 o  277.118   1.6054  767.676   8.8396  762.428   11.824  774.327   13.310  276.054   2.1415  278.183   2.3923 -2.128937 3.210830 
1 1 1    2   24    9 o  105.655   1.2454  111.695   2.6305  112.616   3.6723  110.725   3.7697  106.103   1.7305  105.208   1.7915 0.8956451 2.490865 
1 1 1    2   24   10 o  160.535   1.2734  257.610   4.0643  259.617   6.0994  256.008   5.4506  161.093   1.8931  159.976   1.7036 1.117401 2.546785 
1 1 1    2   24   11 f  222.879   1.3970  496.825   6.2146  494.550   8.5104  499.423   9.0962  222.336   1.9139  223.422   2.0357 -1.086212 2.794068 
1 1 1    2   24   12 o  136.025   1.2077  184.461   3.2631  190.361   4.9437  179.906   4.3437  137.943   1.7919  134.107   1.6195 3.836533 2.415314 
1 1 1    2   24   13 o  140.379   1.1313  197.065   3.1753  194.415   4.4287  199.870   4.5550  139.408   1.5884  141.350   1.6112 -1.941483 2.262536 
1 1 1    2   24   14 o  165.783   1.1756  274.886   3.8923  276.193   5.6637  273.716   5.3580  166.155   1.7044  165.412   1.6196 0.7434540 2.351144 
1 1 1    2   24   15 f  118.739   1.1991  140.056   2.8025  146.515   4.4148  135.696   3.6269  121.012   1.8241  116.467   1.5570 4.545403 2.398288 
1 1 1    2   24   16 o  164.248   1.0956  269.879   3.5990  269.935   5.0780  269.824   5.1015  164.265   1.5457  164.231   1.5532 0.3421021E-01 2.191226 
1 1 1    2   24   17 o   42.015   1.8652   17.678   1.5591   17.631   2.3255   17.716   2.1013   41.962   2.7709   42.067   2.4975 -0.1054115 3.730390 
1 1 1    2   24   18 o  127.552   1.0026  162.766   2.5573  162.070   3.6437  163.441   3.5900  127.283   1.4313  127.821   1.4043 -0.5379562 2.005180 
1 1 1    2   24   19 o  178.230   1.0980  317.766   3.9137  321.681   5.5790  313.973   5.4917  179.310   1.5557  177.149   1.5500 2.160934 2.196052 
1 1 1    2   24   20 o   74.399   1.0764   55.380   1.6016   56.108   2.2697   54.659   2.2603   74.886   1.5155   73.912   1.5291 0.9735870 2.152838 
1 1 1    2   24   21 o  136.136   1.0011  185.531   2.7211  187.382   3.7500  183.472   3.9545  136.855   1.3701  135.416   1.4601 1.439545 2.002272 
1 1 1    2   24   22 o  108.380   0.9300  117.509   2.0157  118.208   2.8691  116.827   2.8326  108.698   1.3198  108.062   1.3106 0.6363907 1.859984 
1 1 1    2   24   23 o  110.225   0.9120  121.370   2.0085  125.508   2.9219  117.664   2.7654  112.003   1.3044  108.448   1.2750 3.555115 1.824015 
1 1 1    2   24   24 o   36.353   1.5807   13.176   1.1458   13.981   1.7034   12.512   1.5484   37.361   2.2797   35.346   2.1904 2.015392 3.161411 
1 1 1    2   24   25 o   44.506   1.2543   19.834   1.1161   19.533   1.5907   20.126   1.5665   44.173   1.8006   44.840   1.7468 -0.6668625 2.508625 
1 1 1    2   24   26 o   30.148   1.7100   9.1108   1.0304   8.9991   1.4773   9.2166   1.4380   29.966   2.4649   30.329   2.3707 -0.3625107 3.419958 
1 1 1    2   24   27 o   55.484   1.0298   30.826   1.1421   29.757   1.6202   31.882   1.6103   54.527   1.4857   56.442   1.4265 -1.915215 2.059678 
1 1 1    2   24   28 o   98.076   0.8277   96.215   1.6229   97.357   2.3298   95.139   2.2620   98.641   1.1810   97.511   1.1599 1.129257 1.655300 
1 1 1    2   24   29 o   77.174   0.8322   59.584   1.2838   59.938   1.8471   59.253   1.7857   77.395   1.1933   76.953   1.1602 0.4421463 1.664354 
1 1 1    2   24   30 f   45.631   1.0508   20.872   0.9577   20.096   1.3735   21.606   1.3360   44.804   1.5328   46.459   1.4379 -1.655365 2.101624 
1 1 1    2   24   31 o  124.759   0.8230  155.712   2.0529  157.567   2.9477  153.964   2.8607  125.480   1.1746  124.039   1.1531 1.440918 1.646000 
1 1 1    2   24   32 o  152.258   0.8948  232.013   2.7245  234.200   3.8816  229.889   3.8251  152.964   1.2688  151.551   1.2620 1.413849 1.789532 
1 1 1    2   24   33 o   59.388   0.8066   35.277   0.9571   35.765   1.3872   34.834   1.3223   59.778   1.1603   58.997   1.1207 0.7813377 1.613139 
1 1 1    2   24   34 o   37.697   1.0588   14.289   0.7944   13.525   1.1626   14.958   1.0881   36.745   1.5820   38.649   1.4077 -1.904312 2.117623 
1 1 1    2   24   35 o   21.645   1.6287   4.7747   0.6932   3.8641   0.9974   5.6252   0.9640   19.609   2.5432   23.680   2.0354 -4.071032 3.257425 
1 1 1    2   24   36 o   48.164   0.8589   23.130   0.8236   24.193   1.2351   22.279   1.1051   49.154   1.2563   47.174   1.1714 1.980358 1.717702 
1 1 1    2   24   37 o   25.731   1.4673   6.7175   0.7456   6.1048   1.1148   7.2133   1.0030   24.648   2.2614   26.813   1.8703 -2.164993 2.934648 
1 1 1    2   24   38 o   11.790   2.5085   1.4258   0.6397   1.3174   0.9453   1.5173   0.8688   11.494   3.6588   12.086   3.4328 -0.5921202 5.017068 
1 1 1    2   24   39 o   28.764   1.1849   8.3927   0.6718   7.6621   1.0138   8.9645   0.8969   27.626   1.8349   29.902   1.4998 -2.275291 2.369849 
1 1 1    2   24   40 o   53.964   0.7330   29.139   0.7891   29.469   1.1610   28.856   1.0759   54.245   1.0702   53.683   1.0021 0.5617676 1.466094 
1 1 1    2   24   41 o   13.882   2.2700   1.8822   0.6005   2.6956   1.0241   1.4559   0.7413   15.997   3.3126   11.768   3.1045 4.229489 4.539974 
1 1 1    2   24   42 f   26.456   1.1754   7.0328   0.6208   7.5953   0.8861   6.4905   0.8701   27.499   1.6112   25.413   1.7119 2.085802 2.350863 
1 1 1    2   24   43 o   70.881   0.6375   50.322   0.9038   50.673   1.2761   49.968   1.2801   71.130   0.8970   70.632   0.9062 0.4979935 1.275073 
1 1 1    2   24   44 o   31.127   0.8170   9.7643   0.5053   9.2533   0.7465   10.196   0.6866   30.366   1.2292   31.889   1.0765 -1.522949 1.633943 
1 1 1    2   24   45 o   40.100   0.6923   16.321   0.5402   15.215   0.8543   17.057   0.6972   38.941   1.0969   41.260   0.8449 -2.318600 1.384578 
1 1 1    2   24   46 o   43.897   0.5127   19.175   0.4460   20.200   0.6852   18.422   0.5876   44.904   0.7630   42.890   0.6850 2.014153 1.025353 
1 1 1    2   24   47 o   45.654   0.5179   20.887   0.4719   20.940   0.6470   20.828   0.6897   45.719   0.7076   45.590   0.7565 0.1286774 1.035852 
1 1 1    2   24   48 f   44.207   0.5423   19.623   0.4684   19.725   0.6020   19.467   0.7455   44.365   0.6785   44.049   0.8462 0.3168335 1.084629 
1 1 1    2   24   49 o   31.925   0.5146   10.208   0.3262   10.114   0.4349   10.328   0.4932   31.762   0.6846   32.087   0.7686 -0.3246651 1.029242 
1 1 1    2   24   50 o   26.157   0.5418   6.8586   0.2791   6.8150   0.3636   6.9212   0.4354   26.064   0.6976   26.249   0.8293 -0.1850338 1.083690 
1 1 1    2   24   51 o   30.759   0.4301   9.3648   0.2572   8.9855   0.3245   10.006   0.4220   29.941   0.5419   31.577   0.6681 -1.635958 0.8602731 
1 1 1    2   24   52 o   15.048   0.6761   2.1980   0.1974   1.9582   0.2458   2.6338   0.3313   13.944   0.8812   16.152   1.0255 -2.207471 1.352129 
1 1 1    2   24   53 o   4.9535   1.2956   0.2039   0.1735   0.2826   0.2185   0.0694   0.2855   5.3285   1.7623   4.5785   1.8997 0.7500472 2.591236 
1 1 1    2   24   54 o   19.931   0.4477   4.0083   0.0833   4.0101   0.0858   3.9784   0.3450   20.019   0.2143   19.844   0.8694 0.1752052 0.8954073 
1 1 1    2   24   55 o   8.0118   1.3818   0.7058   0.2199   0.7789   0.3133   0.6348   0.3088   8.4336   1.9025   7.5899   2.0044 0.8436427 2.763573 
1 1 1    2   24   56 o   8.9902   1.1609   0.8481   0.2018   1.1302   0.3053   0.6293   0.2689   10.420   1.4649   7.5603   1.8013 2.859879 2.321784 
1 1 1    2   24   57 o   5.0545   1.3105   0.2229   0.1775   0.1214   0.2457   0.3338   0.2567   4.4578   1.7946   5.6512   1.9102 -1.193385 2.620907 
1 1 1    2   24   58 f   15.977   0.5008   2.5973   0.1595   2.5065   0.2329   2.6775   0.2188   15.702   0.7416   16.252   0.6732 -0.5501976 1.001580 
1 1 1    2   24   59 o   14.644   0.5092   2.1864   0.1489   2.1514   0.2153   2.2184   0.2062   14.523   0.7414   14.764   0.6982 -0.2408943 1.018426 
1 1 1    2   24   60 o   3.5577   1.0936  -0.0102   0.1513  -0.1732   0.2398   0.0975   0.1950   3.2175   1.5048   3.8980   1.5871 -0.6805294 2.187102 
1 1 1    2   24   61 o   7.0512   1.0578   0.6226   0.1401   0.4008   0.2404   0.7366   0.1724   5.7569   1.8464   8.3455   1.0327 -2.588580 2.115513 
1 1 1    2   24   62 o   3.8367   1.0921   0.0973   0.1375  -0.0525   0.2125   0.2053   0.1804   3.3040   1.4968   4.3694   1.5907 -1.065369 2.184173 
1 1 1    2   24   63 o   5.2720   1.0710   0.3475   0.1231   0.2466   0.1913   0.4189   0.1609   4.5854   1.6411   5.9587   1.3765 -1.373315 2.142008 
1 1 1    2   24   64 o   11.720   0.4233   1.5765   0.0805   1.1423   0.1594   1.7253   0.0933   10.388   0.7673   13.052   0.3575 -2.663953 0.8465234 
1 1 1    2   24   65 o   3.4002   0.9876   0.1047   0.1042   0.1275   0.1743   0.0920   0.1301   3.6001   1.4883   3.2003   1.2986 0.3997347 1.975236 
1 1 1    2   24   66 o   4.1132   1.0172   0.2138   0.1070   0.1397   0.1566   0.2787   0.1466   3.6085   1.4408   4.6178   1.4362 -1.009256 2.034311 
1 1 1    2   24   67 o   3.2279   0.8313   0.1029   0.0818  -0.0640   0.1411   0.1876   0.1005   2.5199   1.1691   3.9359   1.1822 -1.415985 1.662605 
1 1 1    2   24   68 o   2.7725   0.8271   0.0399   0.0739   0.0737   0.1305   0.0240   0.0896   3.0911   1.2835   2.4540   1.0435 0.6370759 1.654140 
1 1 1    2   24   69 o   2.5736   0.8119  -0.0048   0.0838  -0.0126   0.1317   0.0005   0.1087   2.6451   1.1892   2.5022   1.1056 0.1428416 1.623737 
1 1 1    2   24   70 f   3.3140   0.8118   0.1220   0.0676   0.0780   0.0957   0.1659   0.0955   2.9052   1.1364   3.7227   1.1596 -0.8174403 1.623593 
1 1 1    2   24   71 o   3.9232   0.7313   0.1853   0.0612   0.2440   0.0829   0.1151   0.0906   4.6358   0.9266   3.2105   1.1316 1.425294 1.462608 
1 1 1    2   24   72 o   3.2800   0.7227   0.1151   0.0555   0.1844   0.0833   0.0595   0.0745   3.9620   1.0384   2.5979   1.0056 1.364103 1.445498 
1 1 1    2   24   73 o   2.4974   0.6892   0.0494   0.0514   0.0772   0.0690   0.0146   0.0772   2.7398   0.9852   2.2550   0.9639 0.4847527 1.378303 
1 1 1    2   25    0 f   56.082   1.7277   31.643   2.7294   31.643   2.7294   31.643   2.7294   56.082   2.4433   56.082   2.4433 0.000000 0.000000 
1 1 1    2   25    1 o  236.227   1.5413  558.339   7.2817  553.782   10.261  562.964   10.335  235.256   2.1807  237.198   2.1787 -1.942398 3.082556 
1 1 1    2   25    2 o  241.690   1.3759  584.419   6.6510  584.978   9.4081  583.861   9.4038  241.805   1.9454  241.574   1.9464 0.2310028 2.751874 
1 1 1    2   25    3 o   51.495   2.0232   26.540   2.0833   27.348   2.9671   25.754   2.9257   52.268   2.8383   50.721   2.8841 1.547348 4.046493 
1 1 1    2   25    4 o  136.064   1.3127  185.248   3.5544  184.928   5.2954  185.510   4.7952  135.955   1.9475  136.174   1.7607 -0.2197418 2.625401 
1 1 1    2   25    5 o   80.141   1.3883   64.366   2.2186   70.290   3.1451   58.499   3.1301   83.819   1.8761   76.463   2.0468 7.356552 2.776536 
1 1 1    2   25    6 o  157.142   1.2252  247.221   3.8382  249.391   5.2337  244.697   5.6457  157.891   1.6574  156.393   1.8050 1.498611 2.450479 
1 1 1    2   25    7 o  180.774   1.2670  327.114   4.5713  329.720   6.2795  324.177   6.6676  181.543   1.7295  180.005   1.8521 1.538361 2.534001 
1 1 1    2   25    8 f  144.878   1.2207  210.041   3.5338  211.303   4.9035  208.678   5.0974  145.332   1.6870  144.424   1.7647 0.9083862 2.441358 
1 1 1    2   25    9 o   21.271   3.7774   4.6548   1.7100   2.2627   2.3950   7.1420   2.4422   16.280   5.8090   26.263   4.8304 -9.982447 7.554884 
1 1 1    2   25   10 o   13.708   3.9411   0.6334   1.7023   0.0464   2.3213   1.3164   2.5041   12.558   5.3239   14.858   5.8125 -2.299903 7.882192 
1 1 1    2   25   11 o  127.722   1.1591  163.055   2.9589  159.251   4.0983  167.197   4.2765  126.168   1.6241  129.276   1.6540 -3.108315 2.318109 
1 1 1    2   25   12 o  100.208   1.1027  100.371   2.2087  102.944   3.1897   98.002   3.0613  101.440   1.5722   98.976   1.5465 2.463875 2.205343 
1 1 1    2   25   13 o   72.944   1.2615   53.235   1.8376   53.316   2.6738   53.162   2.5299   72.996   1.8314   72.893   1.7353 0.1029892 2.522997 
1 1 1    2   25   14 o  170.543   1.1240  291.077   3.8310  293.650   5.3335  288.336   5.5064  171.323   1.5566  169.762   1.6218 1.560669 2.247916 
1 1 1    2   25   15 o   49.658   1.5530   24.709   1.5408   25.765   2.1651   23.626   2.1932   50.735   2.1337   48.582   2.2572 2.153702 3.106068 
1 1 1    2   25   16 o   47.463   1.5424   22.563   1.4632   23.499   2.0673   21.623   2.0711   48.452   2.1334   46.475   2.2282 1.977154 3.084879 
1 1 1    2   25   17 f  102.745   1.0799  105.205   2.1977  108.580   3.3718  102.712   2.8979  104.169   1.6184  101.322   1.4301 2.846962 2.159706 
1 1 1    2   25   18 o  146.361   1.1266  214.483   3.2953  218.550   4.6017  210.203   4.7211  147.788   1.5569  144.934   1.6287 2.854172 2.253121 
1 1 1    2   25   19 o  202.195   1.2078  409.097   4.8836  406.125   6.8357  412.196   6.9794  201.446   1.6967  202.944   1.7195 -1.498016 2.415679 
1 1 1    2   25   20 o  138.489   1.1152  191.537   3.0527  194.467   4.7074  189.410   4.0102  139.394   1.6885  137.584   1.4574 1.809982 2.230478 
1 1 1    2   25   21 o   20.684   2.8208   4.4479   1.1238   4.7102   1.5895   4.1857   1.5890   21.324   3.8696   20.044   4.1055 1.280300 5.641668 
1 1 1    2   25   22 o  213.782   1.1834  457.399   5.0593  460.528   7.2081  454.362   7.1029  214.502   1.6802  213.062   1.6669 1.439301 2.366735 
1 1 1    2   25   23 o  137.709   0.9785  189.758   2.6950  189.101   3.7927  190.428   3.8301  137.469   1.3795  137.950   1.3882 -0.4807434 1.957077 
1 1 1    2   25   24 o   35.478   1.5062   12.455   1.0600   14.941   1.5914   10.473   1.4213   38.623   2.0601   32.332   2.1979 6.290722 3.012461 
1 1 1    2   25   25 o   73.714   0.8893   54.341   1.3106   55.589   1.8842   53.171   1.8241   74.533   1.2640   72.895   1.2512 1.638252 1.778505 
1 1 1    2   25   26 o   64.121   1.0193   41.129   1.3063   40.547   1.8096   41.762   1.8877   63.649   1.4216   64.594   1.4612 -0.9449387 2.038643 
1 1 1    2   25   27 o  116.974   0.8368  136.917   1.9577  136.671   2.7638  137.165   2.7734  116.869   1.1824  117.080   1.1844 -0.2109528 1.673592 
1 1 1    2   25   28 o   35.660   1.2847   12.727   0.9158   13.260   1.3146   12.225   1.2765   36.385   1.8066   34.935   1.8269 1.449482 2.569317 
1 1 1    2   25   29 o   58.758   0.8677   34.557   1.0196   33.926   1.4431   35.186   1.4408   58.222   1.2393   59.294   1.2149 -1.071796 1.735470 
1 1 1    2   25   30 o  143.720   0.8669  206.737   2.4918  206.749   3.5204  206.724   3.5275  143.724   1.2247  143.715   1.2273 0.8941650E-02 1.733790 
1 1 1    2   25   31 o   43.760   0.9697   19.168   0.8483   19.293   1.2199   19.052   1.1805   43.897   1.3896   43.623   1.3530 0.2735519 1.939486 
1 1 1    2   25   32 f   10.548   2.7111   0.9057   0.7407   1.0915   1.0898   0.7461   1.0098   11.120   3.9234   9.9766   3.7425 1.143225 5.422137 
1 1 1    2   25   33 o   88.745   0.7566   78.772   1.3421   80.234   1.9395   77.429   1.8590   89.534   1.0831   87.957   1.0568 1.576843 1.513225 
1 1 1    2   25   34 o   24.192   1.7001   5.8495   0.8204   5.4136   1.1132   6.3678   1.2137   23.211   2.3979   25.173   2.4107 -1.962000 3.400248 
1 1 1    2   25   35 o  140.922   0.8926  198.864   2.5153  199.938   3.5956  197.834   3.5200  141.293   1.2724  140.551   1.2522 0.7422333 1.785223 
1 1 1    2   25   36 o   71.541   0.7290   51.211   1.0414   51.699   1.5193   50.779   1.4303   71.860   1.0571   71.222   1.0041 0.6378632 1.458021 
1 1 1    2   25   37 o   17.219   1.9820   3.0598   0.6518   2.9224   1.0181   3.1552   0.8485   16.733   3.1576   17.705   2.3963 -0.9714069 3.963904 
1 1 1    2   25   38 o   69.898   0.6946   48.942   0.9705   47.876   1.3857   49.968   1.3598   69.149   1.0020   70.647   0.9624 -1.498001 1.389263 
1 1 1    2   25   39 o   34.847   0.8882   12.235   0.6157   11.278   0.8939   13.099   0.8494   33.539   1.3327   36.156   1.1746 -2.616871 1.776434 
1 1 1    2   25   40 o   36.667   0.8038   13.510   0.5874   12.949   0.8568   14.008   0.8068   35.943   1.1918   37.391   1.0788 -1.447834 1.607611 
1 1 1    2   25   41 o   44.120   0.6987   19.503   0.6164   19.826   0.8697   19.178   0.8738   44.488   0.9775   43.753   0.9986 0.7346725 1.397389 
1 1 1    2   25   42 o   50.485   0.6062   25.524   0.6115   25.592   0.8858   25.463   0.8451   50.547   0.8762   50.423   0.8380 0.1237564 1.212439 
1 1 1    2   25   43 o   45.307   0.5914   20.496   0.5340   21.338   0.7953   19.804   0.7205   46.149   0.8617   44.464   0.8102 1.685047 1.182769 
1 1 1    2   25   44 o   31.639   0.8205   10.061   0.5180   9.8698   0.7538   10.232   0.7131   31.350   1.2023   31.929   1.1167 -0.5785351 1.640920 
1 1 1    2   25   45 o   23.361   0.9735   5.4882   0.4547   5.6070   0.6530   5.3764   0.6335   23.606   1.3832   23.117   1.3701 0.4892883 1.946921 
1 1 1    2   25   46 o   47.328   0.5109   22.473   0.4825   21.993   0.7016   22.905   0.6647   46.843   0.7488   47.812   0.6951 -0.9686852 1.021725 
1 1 1    2   25   47 o   32.935   0.6784   10.898   0.4465   10.934   0.6190   10.859   0.6446   32.995   0.9380   32.875   0.9804 0.1197281 1.356852 
1 1 1    2   25   48 o   31.562   0.5409   9.9837   0.3404   9.8579   0.4617   10.133   0.5037   31.349   0.7364   31.776   0.7926 -0.4271259 1.081872 
1 1 1    2   25   49 o   11.623   1.2043   1.3716   0.2792   1.2849   0.3783   1.4754   0.4138   11.224   1.6850   12.023   1.7211 -0.7982397 2.408657 
1 1 1    2   25   50 o   22.743   0.6267   5.2787   0.2712   5.4565   0.3384   4.9600   0.4532   23.309   0.7260   22.176   1.0217 1.132404 1.253380 
1 1 1    2   25   51 o   6.5467   1.4691   0.4452   0.2199   0.5364   0.2903   0.3224   0.3368   7.0843   1.9754   6.0090   2.1750 1.075295 2.938145 
1 1 1    2   25   52 o   4.8851   1.3246   0.1430   0.1966   0.3148   0.2589  -0.0913   0.3023   5.6555   1.9181   4.1146   1.8275 1.540946 2.649283 
1 1 1    2   25   53 o   41.644   0.3069   17.300   0.2514   16.919   0.3255   17.864   0.3958   41.088   0.3961   42.200   0.4689 -1.112873 0.6138055 
1 1 1    2   25   54 o   19.916   0.3141   3.7614   0.0991   3.6319   0.1095   4.3439   0.2323   19.044   0.2875   20.788   0.5586 -1.743927 0.6282903 
1 1 1    2   25   55 o   7.9321   0.9408   0.6467   0.1423   0.6020   0.1799   0.7213   0.2325   7.6556   1.1753   8.2087   1.4693 -0.5531287 1.881561 
1 1 1    2   25   56 o   5.0088   1.3351   0.2167   0.1835   0.2720   0.2614   0.1630   0.2577   5.3008   1.9164   4.7168   1.8594 0.5840130 2.670250 
1 1 1    2   25   57 f   13.267   0.6474   1.8062   0.1716   1.7029   0.2412   1.9119   0.2442   12.875   0.9369   13.658   0.8938 -0.7836142 1.294811 
1 1 1    2   25   58 o   3.6511   1.1440  -0.0517   0.1675  -0.1352   0.2283   0.0458   0.2466   3.2644   1.5040   4.0378   1.7243 -0.7733746 2.288091 
1 1 1    2   25   59 o   14.967   0.4807   2.2999   0.1431   2.0996   0.2069   2.4835   0.1981   14.319   0.7225   15.615   0.6343 -1.296346 0.9614167 
1 1 1    2   25   60 f   3.7249   1.1079   0.0661   0.1380   0.0899   0.2173   0.0499   0.1786   3.9453   1.6483   3.5045   1.4808 0.4408293 2.215818 
1 1 1    2   25   61 o   11.401   0.5817   1.3978   0.1219   1.2398   0.2128   1.4749   0.1486   10.805   0.9848   11.998   0.6194 -1.193599 1.163355 
1 1 1    2   25   62 o   5.0567   1.0247   0.3189   0.1210   0.1369   0.1877   0.4486   0.1584   3.9095   1.5707   6.2039   1.3164 -2.294446 2.049347 
1 1 1    2   25   63 o   4.0449   1.0173   0.1950   0.1033   0.1592   0.1705   0.2158   0.1298   3.8665   1.5159   4.2233   1.3569 -0.3567674 2.034503 
1 1 1    2   25   64 o   4.0093   1.0140   0.1997   0.1031   0.2314   0.1514   0.1723   0.1408   4.2294   1.4650   3.7891   1.4023 0.4403322 2.027956 
1 1 1    2   25   65 o   5.1025   0.8997   0.3086   0.0889   0.3882   0.1490   0.2647   0.1107   5.5365   1.3551   4.6686   1.1838 0.8679233 1.799324 
1 1 1    2   25   66 o   2.7797   0.7930   0.0200   0.0789  -0.1148   0.1149   0.1402   0.1086   2.0770   0.9922   3.4824   1.2374 -1.405441 1.586066 
1 1 1    2   25   67 o   3.1108   0.8812   0.0828   0.0846   0.1271   0.1223   0.0421   0.1172   3.4117   1.2964   2.8099   1.1940 0.6017640 1.762414 
1 1 1    2   25   68 o   2.0451   0.6807  -0.0885   0.0712  -0.0419   0.1086  -0.1236   0.0944   2.2911   1.0479   1.7992   0.8690 0.4918991 1.361330 
1 1 1    2   25   69 f   2.4550   0.7534   0.0109   0.0689  -0.0059   0.0965   0.0284   0.0985   2.3417   1.0372   2.5683   1.0930 -0.2266247 1.506842 
1 1 1    2   25   70 o   2.3762   0.7260   0.0101   0.0635   0.0315   0.0923  -0.0091   0.0874   2.5318   1.0669   2.2207   0.9849 0.3110962 1.451984 
1 1 1    2   25   71 o   2.7014   0.7232   0.0636   0.0553   0.1028   0.0799   0.0275   0.0766   3.0568   1.0642   2.3460   0.9795 0.7108107 1.446322 
1 1 1    2   25   72 o   3.2716   0.7168   0.1230   0.0515   0.1237   0.0767   0.1223   0.0696   3.2788   1.0418   3.2645   0.9847 0.1431227E-01 1.433561 
1 1 1    2   26    0 o  233.049   1.3210  543.381   8.7061  543.381   8.7061  543.381   8.7061  233.049   1.8681  233.049   1.8681 0.000000 0.000000 
1 1 1    2   26    1 o   84.181   1.2076   70.766   2.0305   68.468   2.7852   73.373   2.9663   82.726   1.6834   85.636   1.7319 -2.910820 2.415248 
1 1 1    2   26    2 o   64.679   1.3910   41.837   1.7984   42.569   2.5952   41.160   2.4945   65.223   1.9895   64.136   1.9447 1.087433 2.782100 
1 1 1    2   26    3 o  250.909   1.3845  629.964   6.9476  630.248   9.8254  629.680   9.8255  250.966   1.9575  250.853   1.9584 0.1131439 2.768987 
1 1 1    2   26    4 o  249.419   1.4442  622.534   7.2038  624.104   10.234  620.992   10.142  249.731   2.0490  249.108   2.0357 0.6222382 2.888323 
1 1 1    2   26    5 o  123.182   1.0415  151.776   2.5656  150.138   3.6039  153.460   3.6533  122.508   1.4709  123.855   1.4748 -1.347679 2.082940 
1 1 1    2   26    6 o   51.122   1.7332   26.078   1.7644   25.305   2.3722   27.035   2.6396   50.279   2.3591   51.966   2.5398 -1.686768 3.466354 
1 1 1    2   26    7 o  116.465   1.1477  135.732   2.6728  133.687   3.7967  137.741   3.7634  115.594   1.6422  117.335   1.6037 -1.740921 2.295382 
1 1 1    2   26    8 o  225.817   1.3410  510.269   6.0562  512.861   8.5985  507.716   8.5314  226.386   1.8991  225.248   1.8938 1.137863 2.681954 
1 1 1    2   26    9 o  138.245   1.1072  190.965   3.0537  194.558   4.4973  187.891   4.1597  139.448   1.6125  137.042   1.5177 2.406250 2.214409 
1 1 1    2   26   10 o   78.830   1.2396   62.305   1.9385   63.189   2.5925   61.183   2.9196   79.469   1.6311   78.191   1.8670 1.278389 2.479138 
1 1 1    2   26   11 o   86.623   1.4294   75.128   2.4707   75.476   3.3863   74.731   3.6130   86.840   1.9497   86.405   2.0907 0.4347534 2.858757 
1 1 1    2   26   12 o  205.336   1.2433  421.906   5.1056  419.720   7.1646  424.161   7.2776  204.797   1.7492  205.876   1.7675 -1.079147 2.486681 
1 1 1    2   26   13 o  170.459   1.1217  290.638   3.8230  286.755   5.3277  294.760   5.4889  169.286   1.5736  171.631   1.5991 -2.344894 2.243469 
1 1 1    2   26   14 o   75.109   1.1347   56.456   1.7043   57.669   2.4131   55.248   2.4074   75.915   1.5893   74.303   1.6200 1.611504 2.269457 
1 1 1    2   26   15 o  203.667   1.2903  415.161   5.2554  413.240   7.3863  417.131   7.4792  203.191   1.8176  204.143   1.8319 -0.9529419 2.580560 
1 1 1    2   26   16 o   59.235   1.2148   35.142   1.4379   34.378   2.0633   35.864   2.0050   58.607   1.7603   59.863   1.6747 -1.255680 2.429611 
1 1 1    2   26   17 o   78.966   1.0754   62.603   1.6892   60.227   2.4957   64.612   2.2946   77.576   1.6086   80.357   1.4278 -2.781631 2.150806 
1 1 1    2   26   18 o   27.789   2.1748   7.7455   1.2048   8.5944   1.7263   6.9395   1.6822   29.276   2.9483   26.301   3.1979 2.975523 4.349642 
1 1 1    2   26   19 o  222.555   1.2752  495.832   5.6759  496.630   8.0470  495.042   8.0069  222.733   1.8064  222.377   1.8003 0.3556366 2.550348 
1 1 1    2   26   20 o   34.210   1.6710   11.777   1.1372   12.343   1.5542   11.124   1.6683   35.102   2.2139   33.317   2.5037 1.785751 3.342074 
1 1 1    2   26   21 o   78.213   0.9536   61.194   1.4910   60.523   2.0742   61.911   2.1449   77.770   1.3335   78.656   1.3635 -0.8852234 1.907195 
1 1 1    2   26   22 o   93.468   0.9028   87.392   1.6872   89.840   2.4084   85.033   2.3644   94.753   1.2709   92.182   1.2825 2.570755 1.805509 
1 1 1    2   26   23 o   95.091   0.9279   90.428   1.7633   91.969   2.5533   89.024   2.4380   95.864   1.3317   94.319   1.2924 1.545410 1.855755 
1 1 1    2   26   24 o   61.543   1.0504   37.899   1.2904   38.146   1.8879   37.682   1.7678   61.730   1.5291   61.357   1.4406 0.3723640 2.100860 
1 1 1    2   26   25 o  116.234   0.9734  135.311   2.2586  136.744   3.1108  133.714   3.2846  116.888   1.3307  115.579   1.4209 1.309311 1.946724 
1 1 1    2   26   26 o   82.649   0.9140   68.371   1.5093   68.271   2.1824   68.462   2.0897   82.589   1.3212   82.708   1.2633 -0.1186371 1.827969 
1 1 1    2   26   27 o  104.618   0.7987  109.528   1.6712  109.602   2.3601  109.453   2.3669  104.653   1.1276  104.582   1.1316 0.7110596E-01 1.597484 
1 1 1    2   26   28 o   65.343   0.8287   42.724   1.0828   41.650   1.5205   43.829   1.5424   64.510   1.1785   66.176   1.1654 -1.666176 1.657404 
1 1 1    2   26   29 o   48.192   0.9745   23.242   0.9386   23.545   1.3568   22.963   1.2998   48.492   1.3989   47.892   1.3570 0.6008644 1.948960 
1 1 1    2   26   30 f   25.523   1.5762   6.5431   0.8028   6.4376   1.1694   6.6371   1.1042   25.325   2.3088   25.721   2.1465 -0.3959332 3.152414 
1 1 1    2   26   31 o   41.868   1.0334   17.579   0.8640   17.087   1.2461   18.035   1.1989   41.300   1.5086   42.436   1.4126 -1.135731 2.066775 
1 1 1    2   26   32 o   89.000   0.7820   79.270   1.3909   79.852   2.0085   78.733   1.9281   89.312   1.1244   88.687   1.0870 0.6248245 1.563965 
1 1 1    2   26   33 o  121.241   0.8306  147.130   2.0131  148.738   2.9016  145.639   2.7952  121.877   1.1904  120.605   1.1588 1.272362 1.661288 
1 1 1    2   26   34 f   79.674   0.7515   63.560   1.1974   62.792   1.6971   64.321   1.6898   79.194   1.0715   80.154   1.0541 -0.9600296 1.503045 
1 1 1    2   26   35 o   80.415   0.6938   64.731   1.1158   64.054   1.5698   65.423   1.5864   79.990   0.9813   80.841   0.9812 -0.8507919 1.387650 
1 1 1    2   26   36 f   18.739   1.6764   3.6341   0.6084   2.6782   0.8798   4.5102   0.8422   16.292   2.7000   21.186   1.9877 -4.893530 3.352721 
1 1 1    2   26   37 o   87.601   0.6684   76.837   1.1710   77.322   1.6555   76.350   1.6566   87.878   0.9419   87.323   0.9485 0.5551224 1.336758 
1 1 1    2   26   38 o   73.791   0.6852   54.474   1.0070   55.172   1.4986   53.900   1.3597   74.217   1.0096   73.366   0.9266 0.8514328 1.370402 
1 1 1    2   26   39 o   80.827   0.6088   65.402   0.9838   65.917   1.4122   64.917   1.3712   81.135   0.8703   80.520   0.8515 0.6156235 1.217553 
1 1 1    2   26   40 o   47.704   0.6441   22.774   0.6134   23.131   0.8978   22.461   0.8400   48.053   0.9342   47.356   0.8869 0.6972237 1.288139 
1 1 1    2   26   41 o   26.427   0.9330   7.0226   0.4924   6.7514   0.7061   7.2794   0.6870   25.925   1.3618   26.928   1.2757 -1.002144 1.865987 
1 1 1    2   26   42 o   26.518   0.8504   7.0669   0.4487   7.0003   0.6679   7.1216   0.6056   26.399   1.2651   26.638   1.1368 -0.2392540 1.700788 
1 1 1    2   26   43 o   12.631   1.7778   1.7092   0.4222   1.4747   0.6972   1.8451   0.5306   11.759   2.9636   13.503   1.9646 -1.744638 3.555618 
1 1 1    2   26   44 o   64.771   0.5020   41.957   0.6494   43.280   0.9501   40.797   0.8895   65.725   0.7228   63.816   0.6969 1.909153 1.004079 
1 1 1    2   26   45 o   31.778   0.6063   10.188   0.3829   9.4912   0.5615   10.794   0.5235   30.749   0.9131   32.806   0.7978 -2.057056 1.212534 
1 1 1    2   26   46 o   30.051   0.7218   9.0697   0.4335   8.8532   0.5984   9.3088   0.6288   29.675   1.0082   30.426   1.0333 -0.7500725 1.443695 
1 1 1    2   26   47 o   37.031   0.5675   13.769   0.4200   13.758   0.6055   13.779   0.5830   37.014   0.8179   37.048   0.7868 -0.3446579E-01 1.134915 
1 1 1    2   26   48 o   41.222   0.4909   17.054   0.4038   17.050   0.5532   17.059   0.5908   41.222   0.6711   41.223   0.7166 -0.1533508E-02 0.9817654 
1 1 1    2   26   49 o   17.944   0.9348   3.4050   0.3116   3.6938   0.3862   2.8665   0.5273   19.135   1.0091   16.752   1.5739 2.383137 1.869616 
1 1 1    2   26   50 o   5.3750   1.4958   0.1878   0.2345   0.1646   0.3143   0.2169   0.3521   5.1646   2.0480   5.5853   2.1807 -0.4207249 2.991580 
1 1 1    2   26   51 f   13.052   0.8075   1.7042   0.2088   1.5352   0.2734   1.9407   0.3235   12.293   1.1120   13.810   1.1711 -1.516819 1.614937 
1 1 1    2   26   52 o   11.520   0.8595   1.3098   0.1940   1.1378   0.2459   1.5933   0.3157   10.562   1.1640   12.477   1.2650 -1.914552 1.718987 
1 1 1    2   26   53 o   25.974   0.3526   6.8011   0.1747   6.8617   0.2173   6.6902   0.2939   26.155   0.4155   25.792   0.5697 0.3632603 0.7051229 
1 1 1    2   26   54 o   24.933   0.3349   6.2557   0.1663   6.3743   0.2265   6.1168   0.2451   25.195   0.4494   24.670   0.4967 0.5254059 0.6698685 
1 1 1    2   26   55 o   9.5277   0.7708   0.9359   0.1456   0.7821   0.2018   1.1028   0.2102   8.6921   1.1610   10.363   1.0143 -1.671093 1.541663 
1 1 1    2   26   56 f   13.383   0.3704   1.6828   0.0727   1.6282   0.0788   1.9961   0.1888   12.741   0.3093   14.026   0.6730 -1.285438 0.7407045 
1 1 1    2   26   57 o   9.8131   0.8169   1.0118   0.1602   1.0593   0.2313   0.9680   0.2221   10.035   1.1526   9.5910   1.1579 0.4442253 1.633810 
1 1 1    2   26   58 o   3.7867   1.1142   0.0741   0.1400   0.1006   0.1885   0.0414   0.2091   3.8609   1.5646   3.7125   1.5867 0.1483259 2.228387 
1 1 1    2   26   59 o   10.194   0.5770   1.0737   0.1168   1.2584   0.1708   0.9112   0.1602   11.033   0.7739   9.3543   0.8562 1.678516 1.154094 
1 1 1    2   26   60 o   11.121   0.4741   1.2726   0.1053   1.2799   0.1530   1.2661   0.1452   11.143   0.6863   11.098   0.6542 0.4510784E-01 0.9481405 
1 1 1    2   26   61 o   6.6042   0.9049   0.5138   0.1082   0.4595   0.1904   0.5397   0.1314   6.1015   1.5556   7.1069   0.9247 -1.005381 1.809718 
1 1 1    2   26   62 o   2.9253   0.9065   0.0181   0.0989   0.0150   0.1612   0.0200   0.1253   3.0546   1.3483   2.7960   1.2121 0.2586691 1.813031 
1 1 1    2   26   63 o   3.1319   0.9104   0.0596   0.0916   0.1571   0.1483  -0.0005   0.1165   3.6943   1.4209   2.5695   1.1386 1.124778 1.820860 
1 1 1    2   26   64 o   4.4483   0.9152   0.2493   0.0860   0.2345   0.1340   0.2597   0.1122   4.2863   1.3787   4.6103   1.2038 -0.3239746 1.830302 
1 1 1    2   26   65 f   4.8822   0.7727   0.2718   0.0731   0.3588   0.1152   0.2130   0.0947   5.5394   1.0781   4.2250   1.1072 1.314348 1.545376 
1 1 1    2   26   66 o   3.2652   0.8580   0.1023   0.0743   0.1740   0.1210   0.0589   0.0941   3.7854   1.3100   2.7451   1.1085 1.040327 1.716054 
1 1 1    2   26   67 o   3.1414   0.7709   0.1118   0.0583   0.0744   0.1088   0.1269   0.0691   2.9611   1.1933   3.3217   0.9762 -0.3606169 1.541747 
1 1 1    2   26   68 o   2.4671   0.7186   0.0362   0.0580   0.0084   0.0875   0.0579   0.0774   2.3291   1.0114   2.6052   1.0211 -0.2760160 1.437255 
1 1 1    2   26   69 o   3.9699   0.7279   0.1851   0.0585   0.1701   0.0837   0.1994   0.0817   3.7972   1.0615   4.1425   0.9963 -0.3452771 1.455802 
1 1 1    2   26   70 o   5.1457   0.4930   0.2807   0.0507   0.2969   0.0726   0.2652   0.0709   5.2956   0.6852   4.9959   0.7091 0.2997694 0.9860647 
1 1 1    2   26   71 o   1.9999   0.6292  -0.0135   0.0507   0.0001   0.0725  -0.0264   0.0709   2.0964   0.9156   1.9035   0.8632 0.1928593 1.258354 
1 1 1    2   27    0 o  199.353   1.1741  397.628   6.6190  397.628   6.6190  397.628   6.6190  199.353   1.6604  199.353   1.6604 0.000000 0.000000 
1 1 1    2   27    1 o   44.038   1.5782   19.418   1.3899   19.128   1.9661   19.707   1.9651   43.709   2.2490   44.367   2.2147 -0.6575699 3.156402 
1 1 1    2   27    2 o  150.295   1.1144  225.860   3.3132  227.092   5.0809  224.949   4.3702  150.645   1.6864  149.945   1.4573 0.6994324 2.228778 
1 1 1    2   27    3 o  191.919   1.1446  368.562   4.3934  369.129   6.2137  367.996   6.2126  192.067   1.6176  191.771   1.6198 0.2951508 2.289183 
1 1 1    2   27    4 o   56.495   1.4013   31.927   1.5821   31.460   2.1874   32.439   2.2911   56.063   1.9508   56.927   2.0123 -0.8634148 2.802692 
1 1 1    2   27    5 o  162.599   1.1199  264.586   3.6188  264.868   4.8534  264.233   5.4307  162.702   1.4915  162.496   1.6710 0.2066193 2.239830 
1 1 1    2   27    6 o  105.013   1.0296  110.337   2.1624  110.417   3.0509  110.256   3.0652  105.051   1.4521  104.974   1.4600 0.7706451E-01 2.059161 
1 1 1    2   27    7 o   84.251   1.0291   71.025   1.7339   72.071   2.4523   69.980   2.4518   84.872   1.4447   83.630   1.4659 1.241219 2.058149 
1 1 1    2   27    8 o  113.085   0.9614  127.930   2.1742  126.624   3.0519  129.276   3.0982  112.499   1.3564  113.671   1.3628 -1.171707 1.922744 
1 1 1    2   27    9 o  134.689   1.0154  181.665   2.7264  183.495   3.7201  179.541   4.0072  135.425   1.3735  133.952   1.4958 1.473740 2.030710 
1 1 1    2   27   10 o  172.560   1.1300  297.946   3.8966  297.070   5.3990  298.898   5.6294  172.297   1.5668  172.822   1.6287 -0.5245514 2.259931 
1 1 1    2   27   11 o   98.902   0.9441   97.867   1.8675   97.642   2.6462   98.090   2.6359   98.788   1.3393   99.015   1.3310 -0.2265854 1.888262 
1 1 1    2   27   12 o  150.421   1.0706  226.441   3.2205  222.205   4.5549  230.676   4.5541  149.013   1.5284  151.829   1.4997 -2.815979 2.141285 
1 1 1    2   27   13 o  220.451   1.3430  485.201   5.8754  476.280   7.8030  496.880   8.9283  218.131   1.7886  222.770   2.0039 -4.639374 2.686043 
1 1 1    2   27   14 o  126.130   0.9998  159.204   2.5219  157.663   3.5793  160.724   3.5539  125.523   1.4257  126.737   1.4021 -1.213890 1.999630 
1 1 1    2   27   15 o   66.934   1.1124   44.833   1.4881   44.693   2.0647   44.983   2.1466   66.826   1.5448   67.041   1.6009 -0.2147980 2.224743 
1 1 1    2   27   16 o  126.145   0.9623  159.114   2.4266  155.776   3.3680  162.717   3.4992  124.771   1.3497  127.519   1.3720 -2.747917 1.924604 
1 1 1    2   27   17 o  122.914   1.0010  151.254   2.4493  151.845   3.3112  150.540   3.6396  123.184   1.3440  122.645   1.4838 0.5395584 2.001993 
1 1 1    2   27   18 f   94.015   0.9296   88.395   1.7471   86.801   2.4259   90.113   2.5182   93.136   1.3023   94.895   1.3269 -1.758919 1.859191 
1 1 1    2   27   19 o   95.695   0.9075   91.583   1.7361   89.888   2.4112   93.407   2.5018   94.777   1.2720   96.614   1.2948 -1.836365 1.815061 
1 1 1    2   27   20 o   71.513   1.0820   51.139   1.5438   50.438   2.1052   51.955   2.2708   70.986   1.4828   72.041   1.5760 -1.054893 2.163940 
1 1 1    2   27   21 o  166.278   1.0295  276.732   3.4235  275.069   4.8132  278.435   4.8704  165.773   1.4518  166.783   1.4601 -1.010376 2.059012 
1 1 1    2   27   22 o   99.590   0.8850   99.262   1.7626  100.030   2.4860   98.484   2.4994   99.978   1.2433   99.202   1.2597 0.7765045 1.769935 
1 1 1    2   27   23 o   68.629   1.0610   47.165   1.4453   47.058   2.1805   47.248   1.9303   68.555   1.5903   68.702   1.4049 -0.1477890 2.121963 
1 1 1    2   27   24 f  156.368   1.0192  244.932   3.1774  242.985   4.6726  246.607   4.3335  155.783   1.4997  156.954   1.3805 -1.171677 2.038369 
1 1 1    2   27   25 o   87.793   0.8772   77.156   1.5399   76.603   2.1939   77.694   2.1621   87.482   1.2539   88.105   1.2270 -0.6224976 1.754339 
1 1 1    2   27   26 o   57.248   1.0090   32.855   1.1535   31.930   1.6632   33.713   1.6011   56.468   1.4727   58.028   1.3796 -1.560535 2.017920 
1 1 1    2   27   27 o  138.316   0.9572  191.571   2.6458  192.098   3.6707  191.002   3.8171  138.518   1.3250  138.114   1.3819 0.4031830 1.914449 
1 1 1    2   27   28 o  137.794   1.0051  189.700   2.7579  185.548   3.7123  194.815   4.1199  136.124   1.3636  139.465   1.4771 -3.341339 2.010228 
1 1 1    2   27   29 o   44.571   1.0789   19.900   0.9602   19.942   1.3989   19.862   1.3202   44.613   1.5678   44.528   1.4825 0.8484650E-01 2.157729 
1 1 1    2   27   30 o   36.099   1.2183   13.065   0.8796   13.076   1.2451   13.054   1.2428   36.115   1.7238   36.084   1.7221 0.3063965E-01 2.436614 
1 1 1    2   27   31 o   59.145   0.8702   35.027   1.0290   36.168   1.4643   33.914   1.4464   60.097   1.2183   58.193   1.2428 1.904789 1.740314 
1 1 1    2   27   32 o   72.090   0.7719   51.953   1.1105   50.842   1.5147   53.244   1.6330   71.261   1.0628   72.920   1.1197 -1.658783 1.543747 
1 1 1    2   27   33 o   91.294   0.7229   83.448   1.3194   83.354   1.8937   83.537   1.8394   91.242   1.0377   91.346   1.0069 -0.1034393 1.445889 
1 1 1    2   27   34 f   40.509   0.8466   16.423   0.6850   16.743   0.9982   16.137   0.9417   40.881   1.2209   40.137   1.1731 0.7445564 1.693148 
1 1 1    2   27   35 o   29.246   1.0774   8.5803   0.6267   8.5902   0.9370   8.5723   0.8430   29.256   1.6014   29.236   1.4417 0.2056122E-01 2.154749 
1 1 1    2   27   36 o   68.110   0.6348   46.451   0.8645   46.383   1.2354   46.515   1.2102   68.060   0.9076   68.159   0.8878 -0.9860229E-01 1.269608 
1 1 1    2   27   37 o   36.064   0.8051   13.037   0.5794   13.007   0.8472   13.064   0.7943   36.022   1.1760   36.106   1.0999 -0.8419037E-01 1.610198 
1 1 1    2   27   38 o   35.224   0.8034   12.455   0.5651   11.703   0.8019   13.197   0.7965   34.163   1.1736   36.285   1.0975 -2.122078 1.606805 
1 1 1    2   27   39 o   23.541   1.0649   5.5700   0.4980   5.5815   0.7492   5.5609   0.6666   23.556   1.5903   23.527   1.4167 0.2931976E-01 2.129776 
1 1 1    2   27   40 o   20.791   1.1109   4.3406   0.4561   4.4194   0.7060   4.2842   0.5975   20.942   1.6857   20.640   1.4474 0.3018513 2.221809 
1 1 1    2   27   41 o   33.793   0.7109   11.452   0.4776   11.477   0.7162   11.431   0.6408   33.821   1.0589   33.765   0.9489 0.5583954E-01 1.421852 
1 1 1    2   27   42 o   18.334   1.1546   3.3920   0.4231   3.3897   0.6102   3.3940   0.5871   18.325   1.6650   18.343   1.6002 -0.1800156E-01 2.309271 
1 1 1    2   27   43 o   41.065   0.5729   16.868   0.4684   17.331   0.7006   16.494   0.6299   41.568   0.8428   40.561   0.7764 1.007282 1.145899 
1 1 1    2   27   44 o   33.755   0.5888   11.400   0.3945   11.697   0.5991   11.172   0.5242   34.136   0.8776   33.374   0.7854 0.7614250 1.177666 
1 1 1    2   27   45 o   9.2025   1.8145   0.9174   0.3523   1.0910   0.4712   0.6971   0.5306   10.089   2.3723   8.3159   2.7462 1.773125 3.628977 
1 1 1    2   27   46 o   25.100   0.6417   6.3000   0.3172   6.5399   0.4978   6.1361   0.4116   25.489   0.9765   24.712   0.8328 0.7771606 1.283397 
1 1 1    2   27   47 o   5.3304   1.6174   0.0035   0.3063  -0.0130   0.4038   0.0260   0.4700   5.0796   2.1887   5.5811   2.3818 -0.5015388 3.234767 
1 1 1    2   27   48 o   9.9912   1.5430   1.0800   0.2994   1.0871   0.4125   1.0720   0.4353   10.042   2.1197   9.9403   2.2427 0.1018238 3.085914 
1 1 1    2   27   49 o   20.026   0.7591   4.1071   0.2990   4.3523   0.3963   3.7830   0.4556   20.755   0.9547   19.297   1.1805 1.457445 1.518292 
1 1 1    2   27   50 o   23.603   0.5574   5.6657   0.2604   6.0467   0.3520   5.2046   0.3872   24.504   0.7182   22.702   0.8527 1.802639 1.114899 
1 1 1    2   27   51 o   14.708   0.6866   2.2061   0.2006   2.3062   0.2721   2.0869   0.2968   15.091   0.9014   14.326   1.0360 0.7643433 1.373234 
1 1 1    2   27   52 o   9.0698   1.0001   0.8482   0.1738   0.6463   0.2309   1.1124   0.2641   7.7474   1.5448   10.392   1.2705 -2.644702 2.000140 
1 1 1    2   27   53 o   16.331   0.5209   2.6985   0.1701   2.7346   0.2418   2.6631   0.2393   16.439   0.7356   16.223   0.7377 0.2167530 1.041747 
1 1 1    2   27   54 o   17.665   0.4257   3.1564   0.1500   3.2145   0.2063   3.0913   0.2185   17.845   0.5781   17.486   0.6249 0.3590298 0.8513283 
1 1 1    2   27   55 o   11.021   0.6197   1.2339   0.1348   0.9805   0.1819   1.5425   0.2008   9.7594   0.9319   12.282   0.8173 -2.522337 1.239496 
1 1 1    2   27   56 o   6.7526   0.9260   0.4733   0.1210   0.3299   0.1558   0.6915   0.1922   5.4220   1.4201   8.0832   1.1888 -2.661108 1.851984 
1 1 1    2   27   57 o   7.4808   0.6281   0.5613   0.0885   0.5238   0.1069   0.6429   0.1578   7.1387   0.7489   7.8229   1.0086 -0.6841979 1.256271 
1 1 1    2   27   58 o   3.9138   1.0791   0.1329   0.1217   0.1110   0.1652   0.1588   0.1799   3.7326   1.4832   4.0949   1.5677 -0.3622904 2.158166 
1 1 1    2   27   59 o   3.7214   1.0298   0.1141   0.1155   0.1815   0.1567   0.0341   0.1708   4.1183   1.4844   3.3245   1.4278 0.7938287 2.059643 
1 1 1    2   27   60 o   8.6322   0.5245   0.7606   0.0891   0.6040   0.1171   0.9768   0.1375   7.5844   0.7718   9.6800   0.7104 -2.095643 1.048954 
1 1 1    2   27   61 o   2.9499   0.8815   0.0259   0.0953  -0.0746   0.1390   0.1150   0.1308   2.4925   1.1579   3.4072   1.3293 -0.9146833 1.762936 
1 1 1    2   27   62 o   8.3315   0.5247   0.7361   0.0842   0.7632   0.1399   0.7208   0.1054   8.3796   0.8347   8.2834   0.6361 0.9613991E-01 1.049460 
1 1 1    2   27   63 o   3.1450   0.8802   0.0939   0.0810   0.0954   0.1296   0.0929   0.1037   3.2207   1.3005   3.0694   1.1865 0.1512876 1.760453 
1 1 1    2   27   64 o   2.8045   0.8174   0.0463   0.0728   0.1006   0.1179   0.0127   0.0926   3.1985   1.2586   2.4105   1.0434 0.7880435 1.634847 
1 1 1    2   27   65 o   4.0664   0.6579   0.1883   0.0520   0.1823   0.0688   0.1962   0.0794   4.0144   0.8805   4.1185   0.9777 -0.1041484 1.315774 
1 1 1    2   27   66 o   2.4030   0.7282   0.0003   0.0650   0.0670   0.0957  -0.0568   0.0885   2.8199   1.1264   1.9860   0.9232 0.8338890 1.456347 
1 1 1    2   27   67 o   2.8979   0.7259   0.0738   0.0574   0.1500   0.0847   0.0092   0.0780   3.5689   1.0882   2.2269   0.9608 1.342032 1.451703 
1 1 1    2   27   68 o   2.1009   0.6774  -0.0374   0.0635  -0.0607   0.0899  -0.0143   0.0896   1.9857   0.9259   2.2161   0.9890 -0.2303381 1.354788 
1 1 1    2   27   69 o   2.5497   0.7073   0.0523   0.0533   0.0298   0.0759   0.0741   0.0749   2.3571   0.9789   2.7422   1.0213 -0.3851802 1.414676 
1 1 1    2   27   70 o   2.2316   0.6557   0.0154   0.0497   0.0575   0.0733  -0.0205   0.0677   2.5697   0.9969   1.8935   0.8519 0.6761787 1.311302 
1 1 1    2   28    0 o  185.255   1.1463  343.409   6.0053  343.409   6.0053  343.409   6.0053  185.255   1.6211  185.255   1.6211 0.000000 0.000000 
1 1 1    2   28    1 o  154.045   1.0651  237.098   3.2598  240.559   4.9164  234.384   4.3545  155.041   1.5855  153.049   1.4226 1.991425 2.130175 
1 1 1    2   28    2 o   45.034   1.4180   20.313   1.2766   20.899   1.8001   19.719   1.8107   45.689   1.9699   44.378   2.0401 1.311245 2.835973 
1 1 1    2   28    3 o   78.522   1.0078   61.704   1.5822   62.065   2.2125   61.326   2.2634   78.758   1.4046   78.286   1.4456 0.4712601 2.015617 
1 1 1    2   28    4 o   86.960   1.0912   75.686   1.8854   75.764   2.5264   75.588   2.8326   87.014   1.4517   86.906   1.6297 0.1081772 2.182484 
1 1 1    2   28    5 o  116.987   1.0927  136.691   2.5269  138.716   3.8939  135.219   3.3212  117.728   1.6538  116.247   1.4285 1.480820 2.185311 
1 1 1    2   28    6 o  154.667   0.9986  239.364   3.0891  240.024   4.3809  238.711   4.3563  154.878   1.4143  154.454   1.4102 0.4239502 1.997256 
1 1 1    2   28    7 o   37.465   1.5853   14.055   1.1876   13.668   1.6660   14.455   1.6934   36.940   2.2550   37.989   2.2289 -1.048870 3.170603 
1 1 1    2   28    8 o  102.228   0.9655  104.554   1.9739  103.393   2.7713  105.750   2.8121  101.651   1.3632  102.803   1.3677 -1.152069 1.931026 
1 1 1    2   28    9 o   26.142   2.1361   6.8602   1.1139   6.2342   1.5636   7.5053   1.5872   24.927   3.1363   27.357   2.9009 -2.429811 4.272241 
1 1 1    2   28   10 o  136.820   0.9402  187.312   2.5726  186.651   3.6361  187.975   3.6404  136.579   1.3312  137.062   1.3280 -0.4839325 1.880318 
1 1 1    2   28   11 o   81.524   0.9293   66.493   1.5149   64.875   2.1300   68.149   2.1550   80.520   1.3226   82.527   1.3057 -2.007240 1.858534 
1 1 1    2   28   12 o   36.273   1.4989   13.177   1.0860   14.099   1.5515   12.290   1.5207   37.519   2.0677   35.027   2.1707 2.492046 2.997847 
1 1 1    2   28   13 o  103.244   0.8770  106.656   1.8110  105.777   2.5549  107.543   2.5673  102.817   1.2425  103.672   1.2382 -0.8548508 1.754072 
1 1 1    2   28   14 o  133.525   0.9125  178.394   2.4366  176.853   3.4251  179.973   3.4670  132.941   1.2882  134.108   1.2926 -1.167450 1.824905 
1 1 1    2   28   15 o  129.439   0.9473  167.520   2.4334  168.888   3.6841  166.461   3.2409  129.902   1.4180  128.977   1.2564 0.9251251 1.894562 
1 1 1    2   28   16 o  217.908   1.3442  474.741   5.8353  484.859   8.6831  466.408   7.8800  220.008   1.9734  215.807   1.8257 4.200195 2.688377 
1 1 1    2   28   17 f   69.454   0.9913   48.284   1.3769   48.595   1.9422   47.970   1.9524   69.679   1.3937   69.229   1.4101 0.4501953 1.982620 
1 1 1    2   28   18 o   27.309   1.9327   7.5131   1.0515   8.0016   1.4582   6.9839   1.5177   28.243   2.5815   26.376   2.8771 1.867182 3.865491 
1 1 1    2   28   19 o   72.806   0.9349   53.023   1.3604   52.309   1.8833   53.801   1.9672   72.295   1.3025   73.317   1.3416 -1.021858 1.869893 
1 1 1    2   28   20 o   59.729   1.0028   35.686   1.1934   35.410   1.6161   36.018   1.7699   59.477   1.3586   59.981   1.4754 -0.5034103 2.005626 
1 1 1    2   28   21 o   31.889   1.5891   10.194   1.0120   9.4566   1.4147   10.967   1.4482   30.705   2.3037   33.072   2.1895 -2.366173 3.178167 
1 1 1    2   28   22 o   59.239   1.0186   35.054   1.2054   37.206   1.7532   33.125   1.6599   60.959   1.4380   57.518   1.4429 3.440792 2.037153 
1 1 1    2   28   23 o   47.399   1.1447   22.503   1.0850   21.969   1.5290   23.044   1.5398   46.832   1.6324   47.966   1.6051 -1.133667 2.289352 
1 1 1    2   28   24 o  114.602   0.9410  131.408   2.1535  132.966   3.1405  130.025   2.9588  115.239   1.3626  113.964   1.2981 1.274773 1.881953 
1 1 1    2   28   25 o  122.509   0.8789  150.232   2.1528  151.104   3.0828  149.402   3.0077  122.855   1.2547  122.164   1.2310 0.6911774 1.757716 
1 1 1    2   28   26 o   37.960   1.1862   14.400   0.8992   15.197   1.3167   13.704   1.2308   38.940   1.6907   36.980   1.6642 1.960865 2.372348 
1 1 1    2   28   27 o  123.319   0.9443  152.461   2.3250  149.315   3.3686  155.323   3.2130  122.097   1.3795  124.541   1.2899 -2.444885 1.888612 
1 1 1    2   28   28 o   81.840   0.9710   67.146   1.5781   67.550   2.1137   66.638   2.3722   82.127   1.2868   81.553   1.4544 0.5739746 1.941960 
1 1 1    2   28   29 o   49.029   0.9040   24.044   0.8855   24.768   1.2885   23.397   1.2190   49.726   1.2957   48.331   1.2611 1.394489 1.808029 
1 1 1    2   28   30 o   38.541   1.0023   14.897   0.7721   14.422   1.0989   15.359   1.0849   37.933   1.4485   39.150   1.3856 -1.217289 2.004525 
1 1 1    2   28   31 o   26.785   1.2992   7.1803   0.6947   7.5909   1.0201   6.8252   0.9488   27.496   1.8550   26.075   1.8194 1.421776 2.598319 
1 1 1    2   28   32 o   20.412   1.6162   4.2058   0.6575   4.0235   0.9580   4.3681   0.9040   19.986   2.3966   20.838   2.1690 -0.8519535 3.232400 
1 1 1    2   28   33 o   19.071   1.6433   3.6645   0.6267   3.7208   0.8937   3.6100   0.8791   19.215   2.3257   18.927   2.3223 0.2880917 3.286632 
1 1 1    2   28   34 o   84.866   0.6968   72.093   1.1822   73.477   1.7030   70.807   1.6424   85.650   0.9942   84.082   0.9767 1.567978 1.393671 
1 1 1    2   28   35 o   27.854   1.1324   7.7553   0.6283   8.2031   0.9403   7.3940   0.8446   28.574   1.6453   27.135   1.5563 1.438992 2.264770 
1 1 1    2   28   36 o   27.059   1.0801   7.3644   0.5836   7.1634   0.8425   7.5497   0.8092   26.700   1.5777   27.418   1.4757 -0.7187691 2.160296 
1 1 1    2   28   37 o   62.196   0.6485   38.726   0.8063   39.823   1.1626   37.708   1.1192   63.044   0.9220   61.348   0.9122 1.695614 1.297008 
1 1 1    2   28   38 o   24.431   1.0481   5.9841   0.5104   6.7109   0.7433   5.3359   0.7021   25.834   1.4387   23.028   1.5244 2.805874 2.096120 
1 1 1    2   28   39 o   7.1623   2.0657   0.2154   0.4664   0.0096   0.7438   0.3488   0.5987   7.0161   2.9953   7.3085   2.8456 -0.2923846 4.131494 
1 1 1    2   28   40 o   10.043   1.9758   1.0674   0.4104   1.0192   0.6138   1.1064   0.5518   9.8733   2.9122   10.212   2.6711 -0.3388081 3.951688 
1 1 1    2   28   41 o   8.4046   1.9634   0.7009   0.3821   0.6677   0.5770   0.7269   0.5099   8.3541   2.8637   8.4550   2.6868 -0.1008415 3.926784 
1 1 1    2   28   42 o   10.643   1.7787   1.2197   0.3737   1.0515   0.5403   1.3740   0.5175   9.9144   2.6665   11.371   2.3549 -1.456823 3.557493 
1 1 1    2   28   43 o   12.925   1.3087   1.6900   0.3371   1.8878   0.5001   1.5252   0.4564   13.615   1.8364   12.235   1.8651 1.380528 2.617434 
1 1 1    2   28   44 o   23.577   0.7107   5.6048   0.3341   5.4677   0.4888   5.7249   0.4576   23.300   1.0490   23.855   0.9592 -0.5555420 1.421401 
1 1 1    2   28   45 o   19.374   0.7848   3.7505   0.3001   4.0205   0.4699   3.5645   0.3901   19.945   1.1781   18.802   1.0373 1.143013 1.569668 
1 1 1    2   28   46 o   16.242   0.7923   2.6404   0.2557   2.8982   0.3896   2.4454   0.3389   16.926   1.1509   15.557   1.0892 1.369269 1.584607 
1 1 1    2   28   47 f   12.109   1.0996   1.4706   0.2633   1.2251   0.3458   1.8090   0.4060   10.928   1.5823   13.290   1.5275 -2.362663 2.199271 
1 1 1    2   28   48 o   15.384   0.8517   2.4021   0.2534   2.3782   0.3194   2.4428   0.4163   15.316   1.0427   15.453   1.3470 -0.1365194 1.703411 
1 1 1    2   28   49 o   17.173   0.6392   2.9907   0.2182   3.0488   0.2943   2.9199   0.3250   17.371   0.8471   16.976   0.9573 0.3953953 1.278307 
1 1 1    2   28   50 o   14.240   0.7612   2.0676   0.2167   2.0632   0.3027   2.0722   0.3104   14.228   1.0639   14.252   1.0889 -0.2445126E-01 1.522320 
1 1 1    2   28   51 o   16.420   0.6003   2.7566   0.1930   2.8523   0.2514   2.6192   0.3012   16.796   0.7485   16.045   0.9387 0.7512646 1.200548 
1 1 1    2   28   52 o   17.380   0.5137   3.0579   0.1775   3.0466   0.2383   3.0719   0.2660   17.356   0.6866   17.404   0.7643 -0.4842567E-01 1.027397 
1 1 1    2   28   53 o   6.0621   1.2284   0.4127   0.1575   0.4685   0.2235   0.3578   0.2219   6.4451   1.7067   5.6792   1.7672 0.7658591 2.456798 
1 1 1    2   28   54 o   5.2949   1.1224   0.2952   0.1398   0.1236   0.1949   0.4769   0.2006   4.0832   1.6148   6.5066   1.5594 -2.423320 2.244814 
1 1 1    2   28   55 o   7.0452   0.9409   0.5486   0.1277   0.5420   0.1783   0.5556   0.1831   7.0052   1.3207   7.0852   1.3406 -0.7998610E-01 1.881858 
1 1 1    2   28   56 o   6.3863   0.9216   0.4567   0.1136   0.4592   0.1597   0.4541   0.1617   6.4111   1.2909   6.3615   1.3157 0.4956627E-01 1.843262 
1 1 1    2   28   57 o   4.2591   1.0565   0.1829   0.1104   0.1281   0.1415   0.2685   0.1766   3.7021   1.3980   4.8161   1.5845 -1.113948 2.113077 
1 1 1    2   28   58 o   5.6079   0.7783   0.3739   0.0819   0.4568   0.1051   0.2460   0.1306   6.6121   0.7949   4.6037   1.3383 2.008391 1.556607 
1 1 1    2   28   59 o   3.6291   0.9874   0.1312   0.1010   0.1459   0.1342   0.1120   0.1533   3.7023   1.3690   3.5559   1.4233 0.1463838 1.974838 
1 1 1    2   28   60 o   5.6974   0.8070   0.3780   0.0883   0.3537   0.1179   0.4090   0.1332   5.5080   1.1091   5.8868   1.1726 -0.3788748 1.614001 
1 1 1    2   28   61 o   3.7590   0.9735   0.1395   0.0956   0.2770   0.1608   0.0644   0.1189   4.5577   1.5118   2.9603   1.2269 1.597368 1.946985 
1 1 1    2   28   62 o   2.9102   0.8525   0.0613   0.0796   0.0595   0.1295   0.0623   0.1009   3.0005   1.2641   2.8199   1.1440 0.1805983 1.704920 
1 1 1    2   28   63 o   2.4229   0.7592  -0.0080   0.0744  -0.0678   0.1181   0.0313   0.0959   2.2822   1.0630   2.5635   1.0841 -0.2812543 1.518357 
1 1 1    2   28   64 o   4.1395   0.7644   0.2091   0.0638   0.1710   0.1046   0.2316   0.0805   3.7632   1.2190   4.5158   0.9227 -0.7526262 1.528826 
1 1 1    2   28   65 o   2.3717   0.7016   0.0062   0.0628  -0.1111   0.1023   0.0771   0.0795   1.9434   0.9303   2.7999   1.0503 -0.8564720 1.403127 
1 1 1    2   28   66 o   2.7203   0.7520   0.0578   0.0625   0.1043   0.0856   0.0049   0.0914   3.0908   1.0987   2.3498   1.0270 0.7409551 1.503947 
1 1 1    2   28   67 o   2.3203   0.6981   0.0175   0.0567   0.0041   0.0774   0.0329   0.0833   2.1848   0.9501   2.4558   1.0230 -0.2709420 1.396125 
1 1 1    2   28   68 o   3.1302   0.7155   0.1108   0.0518   0.0894   0.0748   0.1305   0.0717   2.8976   1.0271   3.3628   0.9965 -0.4651928 1.431095 
1 1 1    2   28   69 o   2.5207   0.6746   0.0557   0.0474   0.0792   0.0685   0.0341   0.0658   2.7587   0.9826   2.2828   0.9246 0.4759183 1.349209 
1 1 1    2   29    0 o   37.625   1.6838   14.341   1.7771   14.341   1.7771   14.341   1.7771   37.625   2.3812   37.625   2.3812 0.000000 0.000000 
1 1 1    2   29    1 o   97.559   0.8956   95.234   1.7475   94.945   2.4680   95.525   2.4747   97.410   1.2668   97.707   1.2664 -0.2969284 1.791242 
1 1 1    2   29    2 o  164.796   1.0112  271.784   3.3327  271.122   4.6956  272.457   4.7309  164.594   1.4264  164.998   1.4336 -0.4042206 2.022365 
1 1 1    2   29    3 o   96.299   1.0882   92.816   2.0959   92.295   2.9496   93.347   2.9787   96.026   1.5358   96.572   1.5422 -0.5456085 2.176496 
1 1 1    2   29    4 o  130.704   1.0475  171.128   2.7198  169.697   4.0814  172.271   3.6478  130.205   1.5673  131.203   1.3901 -0.9973602 2.094946 
1 1 1    2   29    5 o  104.535   0.9996  109.363   2.0898  110.104   2.9581  108.625   2.9527  104.889   1.4101  104.182   1.4171 0.7073212 1.999148 
1 1 1    2   29    6 o  127.773   0.9067  163.356   2.3169  162.494   3.2525  164.243   3.3012  127.431   1.2762  128.114   1.2884 -0.6833420 1.813441 
1 1 1    2   29    7 o   30.343   1.7374   9.2633   1.0499   10.127   1.4740   8.3738   1.4959   31.788   2.3184   28.898   2.5882 2.889946 3.474764 
1 1 1    2   29    8 o  158.187   1.0226  250.446   3.2212  250.391   4.3566  250.512   4.7843  158.174   1.3772  158.200   1.5121 -0.2511597E-01 2.045259 
1 1 1    2   29    9 o   95.700   0.8753   91.643   1.6753   91.980   2.3800   91.312   2.3586   95.875   1.2412   95.526   1.2345 0.3483582 1.750599 
1 1 1    2   29   10 o   47.107   1.4641   22.277   1.3700   22.640   1.8417   21.828   2.0499   47.542   1.9369   46.671   2.1961 0.8710175 2.928248 
1 1 1    2   29   11 o  229.409   1.2335  526.956   5.6593  523.393   7.9484  530.619   8.0596  228.624   1.7383  230.195   1.7506 -1.570541 2.467057 
1 1 1    2   29   12 o  115.587   1.0000  133.604   2.3038  135.157   3.4117  132.302   3.1235  116.200   1.4680  114.974   1.3583 1.225662 2.000040 
1 1 1    2   29   13 o   27.478   1.7727   7.6136   0.9619   6.1556   1.3458   9.1360   1.3753   24.768   2.7168   30.189   2.2777 -5.421360 3.545322 
1 1 1    2   29   14 o   54.336   0.9946   29.536   1.0799   31.384   1.5462   27.776   1.5088   55.996   1.3806   52.676   1.4321 3.319553 1.989254 
1 1 1    2   29   15 o   57.563   0.9698   33.162   1.1163   33.919   1.5875   32.422   1.5701   58.212   1.3635   56.913   1.3794 1.299446 1.939534 
1 1 1    2   29   16 o  114.712   0.8740  131.661   1.9974  132.101   2.9593  131.293   2.7070  114.884   1.2880  114.540   1.1817 0.3436508 1.747921 
1 1 1    2   29   17 o   54.002   1.0645   29.141   1.1483   31.134   1.6635   27.327   1.5871   55.763   1.4916   52.241   1.5190 3.521275 2.128915 
1 1 1    2   29   18 o   72.811   0.9462   53.160   1.3709   52.149   2.0342   54.001   1.8555   72.172   1.4093   73.450   1.2631 -1.278656 1.892466 
1 1 1    2   29   19 o   57.702   0.9774   33.334   1.1273   33.360   1.6225   33.311   1.5673   57.722   1.4054   57.682   1.3586 0.3994370E-01 1.954738 
1 1 1    2   29   20 o   57.523   1.0622   33.121   1.2217   32.278   1.7060   34.009   1.7503   56.772   1.5025   58.274   1.5017 -1.502285 2.124345 
1 1 1    2   29   21 o   64.278   0.9850   41.370   1.2660   41.274   1.7720   41.471   1.8095   64.202   1.3800   64.355   1.4059 -0.1520920 1.969999 
1 1 1    2   29   22 o   77.855   0.9317   60.701   1.4504   61.307   2.0373   60.078   2.0653   78.250   1.3018   77.460   1.3332 0.7905426 1.863305 
1 1 1    2   29   23 o   48.178   1.1715   23.270   1.1277   23.476   1.5644   23.048   1.6271   48.402   1.6160   47.954   1.6965 0.4482498 2.342998 
1 1 1    2   29   24 o   51.171   0.9736   26.224   0.9964   25.924   1.4001   26.531   1.4182   50.875   1.3760   51.467   1.3778 -0.5928192 1.947227 
1 1 1    2   29   25 o   71.072   0.8429   50.534   1.1967   49.714   1.6483   51.449   1.7403   70.464   1.1696   71.680   1.2139 -1.215561 1.685705 
1 1 1    2   29   26 o   29.375   1.3231   8.6576   0.7772   8.7444   1.1093   8.5739   1.0894   29.520   1.8789   29.231   1.8634 0.2883682 2.646208 
1 1 1    2   29   27 o   42.151   0.9552   17.810   0.8032   17.683   1.1759   17.921   1.0998   42.007   1.3997   42.295   1.3002 -0.2878227 1.910359 
1 1 1    2   29   28 o   67.309   0.7534   45.310   1.0131   44.262   1.3952   46.479   1.4735   66.488   1.0492   68.130   1.0814 -1.641998 1.506701 
1 1 1    2   29   29 o   38.944   0.9414   15.157   0.7321   15.974   1.0721   14.444   1.0021   39.923   1.3427   37.965   1.3198 1.958458 1.882723 
1 1 1    2   29   30 o   93.152   0.7043   86.876   1.3119   87.539   1.8752   86.240   1.8361   93.499   1.0028   92.805   0.9892 0.6947021 1.408579 
1 1 1    2   29   31 o   79.097   0.6799   62.584   1.0744   64.012   1.5632   61.306   1.4791   79.949   0.9776   78.245   0.9451 1.703865 1.359796 
1 1 1    2   29   32 o   51.641   0.7277   26.715   0.7515   26.602   1.0625   26.828   1.0632   51.532   1.0309   51.750   1.0272 -0.2182274 1.455339 
1 1 1    2   29   33 o   69.044   0.6484   47.743   0.8954   47.880   1.2631   47.606   1.2695   69.144   0.9134   68.945   0.9206 0.1987457 1.296862 
1 1 1    2   29   34 o   20.500   1.3866   4.2332   0.5676   4.2688   0.8277   4.2016   0.7799   20.577   2.0112   20.423   1.9093 0.1544476 2.773156 
1 1 1    2   29   35 o   13.941   1.9775   2.0487   0.5321   1.9890   0.7633   2.1051   0.7420   13.721   2.8741   14.161   2.7168 -0.4400368 3.954960 
1 1 1    2   29   36 o   30.827   0.9148   9.5947   0.5610   8.8711   0.8154   10.245   0.7731   29.709   1.3723   31.945   1.2101 -2.236225 1.829654 
1 1 1    2   29   37 o   19.553   1.2439   3.8421   0.4853   4.2067   0.7118   3.5252   0.6635   20.418   1.7430   18.688   1.7752 1.729959 2.487859 
1 1 1    2   29   38 o   22.101   1.0160   4.8975   0.4477   5.1609   0.6656   4.6800   0.6050   22.638   1.4701   21.564   1.4027 1.073685 2.031971 
1 1 1    2   29   39 o   59.816   0.5712   35.875   0.6833   36.069   0.9603   35.675   0.9725   59.982   0.8005   59.651   0.8152 0.3315887 1.142498 
1 1 1    2   29   40 o   13.627   1.4604   1.9024   0.3959   1.7984   0.5805   1.9928   0.5414   13.261   2.1886   13.994   1.9344 -0.7322798 2.920897 
1 1 1    2   29   41 o   20.852   0.9168   4.4504   0.3767   3.8180   0.5541   4.9938   0.5136   19.435   1.4255   22.268   1.1532 -2.833149 1.833552 
1 1 1    2   29   42 o   22.837   0.7625   5.2458   0.3472   5.3458   0.5134   5.1616   0.4713   23.031   1.1147   22.642   1.0407 0.3891201 1.524992 
1 1 1    2   29   43 o   11.997   1.3465   1.4759   0.3224   1.4481   0.4398   1.5081   0.4739   11.884   1.8505   12.110   1.9566 -0.2261877 2.693044 
1 1 1    2   29   44 o   17.648   0.8657   3.1526   0.3048   3.1694   0.4481   3.1382   0.4157   17.684   1.2669   17.612   1.1803 0.7152176E-01 1.731498 
1 1 1    2   29   45 o   11.444   1.1150   1.3394   0.2541   1.3629   0.3786   1.3201   0.3428   11.524   1.6428   11.365   1.5081 0.1595182 2.230048 
1 1 1    2   29   46 o   15.608   0.7403   2.4561   0.2303   2.6087   0.3432   2.3310   0.3107   16.043   1.0695   15.174   1.0238 0.8692570 1.480573 
1 1 1    2   29   47 o   29.313   0.5327   8.7250   0.2950   8.8636   0.3636   8.4581   0.5046   29.695   0.6121   28.931   0.8720 0.7636032 1.065405 
1 1 1    2   29   48 o   20.384   0.5527   4.1983   0.2245   4.2305   0.3051   4.1603   0.3315   20.479   0.7448   20.290   0.8168 0.1884727 1.105432 
1 1 1    2   29   49 o   8.1604   1.2117   0.7301   0.1941   0.8551   0.2636   0.5821   0.2868   9.0707   1.4530   7.2501   1.9396 1.820634 2.423455 
1 1 1    2   29   50 f   8.0898   1.1252   0.7160   0.1767   0.8302   0.2405   0.5819   0.2606   8.9387   1.3453   7.2410   1.8039 1.697658 2.250344 
1 1 1    2   29   51 o   18.849   0.4492   3.5895   0.1686   3.5630   0.2275   3.6216   0.2510   18.781   0.6057   18.916   0.6634 -0.1350555 0.8983204 
1 1 1    2   29   52 o   12.253   0.6789   1.5479   0.1661   1.4342   0.2338   1.6636   0.2359   11.786   0.9918   12.719   0.9273 -0.9328375 1.357740 
1 1 1    2   29   53 o   4.3118   1.2176   0.1315   0.1615   0.0521   0.2334   0.2043   0.2237   3.9646   1.6848   4.6590   1.7583 -0.6944849 2.435198 
1 1 1    2   29   54 o   12.330   0.5559   1.5651   0.1365   1.5626   0.2024   1.5671   0.1849   12.305   0.8224   12.355   0.7483 -0.5071640E-01 1.111862 
1 1 1    2   29   55 o   3.8672   1.0590   0.1047   0.1258   0.2284   0.1760  -0.0245   0.1799   4.5555   1.5796   3.1789   1.4111 1.376638 2.118088 
1 1 1    2   29   56 o   4.2000   1.0527   0.1897   0.1110   0.2095   0.1611   0.1719   0.1531   4.3468   1.5107   4.0533   1.4664 0.2934728 2.105341 
1 1 1    2   29   57 o   7.7759   0.6108   0.6415   0.0944   0.6691   0.1285   0.6092   0.1391   7.9857   0.8045   7.5662   0.9194 0.4195604 1.221692 
1 1 1    2   29   58 o   8.3043   0.5147   0.7291   0.0842   0.5829   0.1180   0.8804   0.1201   7.4124   0.7959   9.1962   0.6528 -1.783772 1.029343 
1 1 1    2   29   59 o   3.8887   0.8454   0.1590   0.0633   0.1349   0.0720   0.2406   0.1325   3.4210   0.9940   4.3563   1.3678 -0.9353149 1.690822 
1 1 1    2   29   60 o   3.4877   0.8906   0.1381   0.0795   0.1196   0.1068   0.1609   0.1190   3.3023   1.2212   3.6731   1.2966 -0.3708043 1.781128 
1 1 1    2   29   61 o   5.2437   0.8277   0.3264   0.0819   0.3458   0.1375   0.3158   0.1020   5.2518   1.3117   5.2357   1.0097 0.1601982E-01 1.655300 
1 1 1    2   29   62 o   2.5207   0.7469   0.0325   0.0636   0.0477   0.0904   0.0176   0.0896   2.6305   1.0773   2.4108   1.0347 0.2196391 1.493731 
1 1 1    2   29   63 o   2.8636   0.7464   0.0687   0.0649  -0.0369   0.1007   0.1438   0.0849   2.2276   1.0154   3.4996   1.0943 -1.272029 1.492851 
1 1 1    2   29   64 o   3.0389   0.7274   0.1003   0.0589   0.0130   0.0955   0.1537   0.0747   2.4422   1.0586   3.6355   0.9978 -1.193345 1.454723 
1 1 1    2   29   65 o   3.7256   0.6946   0.1651   0.0521   0.1374   0.0862   0.1811   0.0654   3.4311   1.1061   4.0201   0.8403 -0.5890141 1.389121 
1 1 1    2   29   66 o   3.0130   0.7451   0.0975   0.0563   0.1244   0.0795   0.0705   0.0797   3.2884   1.0626   2.7375   1.0448 0.5509531 1.490239 
1 1 1    2   29   67 f   4.6464   0.5704   0.2350   0.0518   0.2544   0.0765   0.2185   0.0705   4.8594   0.7871   4.4333   0.8257 0.4261436 1.140716 
1 1 1    2   29   68 o   2.5272   0.7463   0.0342   0.0635   0.0559   0.0844   0.0060   0.0963   2.6455   1.0572   2.4089   1.0536 0.2365592 1.492625 
1 1 1    2   30    0 f   78.934   0.8848   62.376   1.9743   62.376   1.9743   62.376   1.9743   78.934   1.2513   78.934   1.2513 0.000000 0.000000 
1 1 1    2   30    1 o   75.484   0.9645   56.953   1.4410   56.518   1.9022   57.538   2.2076   75.150   1.2656   75.817   1.4559 -0.6661224 1.929057 
1 1 1    2   30    2 o   20.020   2.4968   4.1398   0.9623   3.1248   1.3446   5.2054   1.3777   17.274   3.9726   22.767   3.0258 -5.493092 4.993674 
1 1 1    2   30    3 o   69.300   1.0192   48.116   1.3896   48.325   1.8116   47.817   2.1661   69.489   1.3035   69.110   1.5671 0.3786087 2.038389 
1 1 1    2   30    4 o   64.624   0.9613   41.802   1.2423   41.435   1.7634   42.164   1.7505   64.342   1.3703   64.906   1.3485 -0.5639801 1.922569 
1 1 1    2   30    5 o   83.025   0.8641   68.933   1.4342   67.449   1.9928   70.528   2.0657   82.099   1.2136   83.950   1.2303 -1.851906 1.728193 
1 1 1    2   30    6 o   51.567   1.0801   26.606   1.1126   26.308   1.5333   26.938   1.6171   51.263   1.4955   51.872   1.5587 -0.6082878 2.160132 
1 1 1    2   30    7 o   90.233   0.8812   81.637   1.5852   83.673   2.1730   79.321   2.3175   91.441   1.1882   89.025   1.3016 2.416374 1.762380 
1 1 1    2   30    8 o   90.157   0.8378   81.336   1.5107   80.766   2.1260   81.917   2.1470   89.838   1.1832   90.476   1.1865 -0.6375122 1.675646 
1 1 1    2   30    9 o  168.289   0.9881  283.503   3.3257  283.927   4.7054  283.079   4.7012  168.415   1.3970  168.163   1.3978 0.2518768 1.976193 
1 1 1    2   30   10 o  154.311   0.9376  238.286   2.8929  235.601   4.0425  241.106   4.1417  153.421   1.3175  155.201   1.3343 -1.780212 1.875115 
1 1 1    2   30   11 o   29.156   1.5706   8.5250   0.9156   8.2946   1.2925   8.7571   1.2973   28.760   2.2470   29.553   2.1950 -0.7928276 3.141164 
1 1 1    2   30   12 f   89.844   0.8397   80.766   1.5084   81.527   2.1624   80.045   2.1052   90.255   1.1980   89.432   1.1770 0.8230743 1.679399 
1 1 1    2   30   13 o   62.673   1.1239   39.323   1.3959   39.453   2.1245   39.223   1.8516   62.758   1.6926   62.588   1.4792 0.1704063 2.247877 
1 1 1    2   30   14 o   33.333   1.5090   11.124   1.0048   11.507   1.4645   10.784   1.3812   33.873   2.1618   32.793   2.1058 1.079624 3.017912 
1 1 1    2   30   15 o  131.938   0.9787  174.307   2.5818  173.451   3.6897  175.130   3.6138  131.618   1.4017  132.258   1.3662 -0.6396790 1.957342 
1 1 1    2   30   16 o   72.990   0.9496   53.215   1.3777   54.432   2.0770   52.259   1.8409   73.730   1.4085   72.251   1.2740 1.478584 1.899200 
1 1 1    2   30   17 o   17.456   2.7591   3.1968   0.9463   4.0513   1.3631   2.4020   1.3147   19.737   3.5855   15.174   4.1946 4.563423 5.518204 
1 1 1    2   30   18 o   82.966   0.8823   68.905   1.4637   69.181   2.0962   68.642   2.0447   83.127   1.2608   82.804   1.2347 0.3227539 1.764678 
1 1 1    2   30   19 o   45.600   1.1394   20.895   1.0361   22.142   1.4434   19.569   1.4883   47.013   1.5351   44.188   1.6841 2.824333 2.278733 
1 1 1    2   30   20 o   17.577   2.4532   3.2238   0.8312   2.9978   1.1573   3.4647   1.1947   16.915   3.5357   18.239   3.4018 -1.324478 4.906457 
1 1 1    2   30   21 o   58.794   0.8358   34.591   0.9823   35.197   1.4147   34.027   1.3651   59.290   1.1930   58.297   1.1708 0.9924164 1.671540 
1 1 1    2   30   22 o   95.056   0.7604   90.359   1.4444   92.792   2.0931   88.147   1.9958   96.276   1.0870   93.837   1.0634 2.438629 1.520700 
1 1 1    2   30   23 o   29.970   1.2787   9.0287   0.7639   9.9110   1.0829   8.1547   1.0777   31.435   1.7224   28.505   1.8904 2.929575 2.557402 
1 1 1    2   30   24 o   24.983   1.6436   6.2328   0.8183   5.7020   1.1035   6.8814   1.2197   23.810   2.3173   26.156   2.3315 -2.345865 3.287209 
1 1 1    2   30   25 f   90.698   0.7882   82.344   1.4277   81.780   1.9633   82.976   2.0799   90.372   1.0862   91.024   1.1425 -0.6518478 1.576474 
1 1 1    2   30   26 o   43.594   0.9907   19.067   0.8610   19.289   1.1760   18.811   1.2641   43.872   1.3403   43.316   1.4592 0.5558929 1.981354 
1 1 1    2   30   27 o   52.626   0.8824   27.642   0.9055   27.269   1.1545   28.239   1.4596   52.177   1.1063   53.075   1.3750 -0.8972626 1.764822 
1 1 1    2   30   28 o   35.080   1.0449   12.380   0.7310   12.965   1.0120   11.741   1.0569   35.954   1.4074   34.206   1.5449 1.748775 2.089836 
1 1 1    2   30   29 o   36.757   0.9530   13.533   0.6999   13.190   0.9642   13.916   1.0175   36.266   1.3293   37.248   1.3659 -0.9822960 1.905970 
1 1 1    2   30   30 f   8.3440   2.3201   0.2656   0.6028  -0.2818   0.8408   0.8444   0.8646   6.8968   3.0574   9.7912   3.4905 -2.894354 4.640184 
1 1 1    2   30   31 o   21.480   1.3008   4.6441   0.5587   4.5819   0.7944   4.7050   0.7859   21.336   1.8617   21.624   1.8171 -0.2881203 2.601530 
1 1 1    2   30   32 o   40.726   0.7483   16.623   0.6093   16.108   0.8561   17.152   0.8674   40.086   1.0678   41.366   1.0485 -1.280315 1.496512 
1 1 1    2   30   33 o   38.762   0.7471   15.035   0.5786   15.809   0.8418   14.342   0.7965   39.706   1.0601   37.819   1.0531 1.886745 1.494238 
1 1 1    2   30   34 o   43.322   0.6649   18.791   0.5756   19.356   0.8354   18.281   0.7942   43.940   0.9506   42.705   0.9299 1.234661 1.329786 
1 1 1    2   30   35 o   39.009   0.6622   15.258   0.5165   15.228   0.7399   15.287   0.7213   38.971   0.9493   39.048   0.9236 -0.7709122E-01 1.324460 
1 1 1    2   30   36 o   43.818   0.6240   19.264   0.5450   19.063   0.8014   19.437   0.7434   43.600   0.9191   44.035   0.8441 -0.4352303 1.247913 
1 1 1    2   30   37 o   19.331   1.0442   3.7706   0.4029   3.7545   0.5883   3.7849   0.5529   19.287   1.5251   19.376   1.4269 -0.8927917E-01 2.088467 
1 1 1    2   30   38 o   35.914   0.6094   12.944   0.4372   12.933   0.6344   12.953   0.6033   35.897   0.8837   35.931   0.8395 -0.3405762E-01 1.218889 
1 1 1    2   30   39 o   22.427   0.8178   5.0760   0.3657   4.9112   0.5336   5.2218   0.5021   22.076   1.2086   22.778   1.1021 -0.7021084 1.635630 
1 1 1    2   30   40 o   21.485   1.0841   4.6743   0.4041   4.7017   0.8051   4.6650   0.4672   21.450   1.8768   21.520   1.0856 -0.6981087E-01 2.168116 
1 1 1    2   30   41 o   49.237   0.4929   24.320   0.4847   24.499   0.7063   24.160   0.6664   49.405   0.7148   49.070   0.6790 0.3345070 0.9858910 
1 1 1    2   30   42 o   23.534   0.6703   5.5463   0.3122   5.8043   0.4819   5.3598   0.4098   23.992   1.0044   23.076   0.8879 0.9162064 1.340555 
1 1 1    2   30   43 o   10.016   1.4881   1.0865   0.2886   0.9691   0.4164   1.1950   0.4002   9.4451   2.2362   10.587   1.9639 -1.141933 2.976151 
1 1 1    2   30   44 o   8.4066   1.5153   0.7657   0.2546   0.8330   0.3814   0.7115   0.3420   8.7273   2.1876   8.0859   2.0972 0.6413231 3.030519 
1 1 1    2   30   45 o   27.156   0.4732   7.4185   0.2568   7.4247   0.3704   7.4128   0.3564   27.164   0.6818   27.148   0.6564 0.1569557E-01 0.9464211 
1 1 1    2   30   46 o   18.451   0.6237   3.4439   0.2301   3.4586   0.3303   3.4301   0.3206   18.487   0.8933   18.416   0.8706 0.7098007E-01 1.247381 
1 1 1    2   30   47 o   17.099   0.6971   2.9622   0.2305   2.9278   0.2905   3.0207   0.3789   17.002   0.8543   17.197   1.1017 -0.1952171 1.394113 
1 1 1    2   30   48 o   10.211   1.0984   1.1683   0.2055   1.4191   0.2714   0.8309   0.3147   11.755   1.1542   8.6667   1.8691 3.088352 2.196723 
1 1 1    2   30   49 o   5.0842   1.3823   0.1968   0.2000   0.0982   0.2670   0.3227   0.3017   4.4718   1.8450   5.6966   2.0589 -1.224779 2.764609 
1 1 1    2   30   50 f   8.0820   1.0678   0.7129   0.1682   0.7536   0.2301   0.6661   0.2464   8.4433   1.3625   7.7207   1.6446 0.7225685 2.135634 
1 1 1    2   30   51 o   14.978   0.5247   2.2831   0.1563   2.2439   0.2095   2.3322   0.2347   14.847   0.7056   15.108   0.7767 -0.2611055 1.049319 
1 1 1    2   30   52 o   4.6722   1.2024   0.2199   0.1463   0.1810   0.2029   0.2621   0.2112   4.4112   1.6719   4.9331   1.7284 -0.5218673 2.404745 
1 1 1    2   30   53 o   4.0039   1.1546   0.1036   0.1473   0.1689   0.2129   0.0436   0.2040   4.3380   1.6954   3.6699   1.5677 0.6681294 2.309160 
1 1 1    2   30   54 o   16.934   0.3879   2.8853   0.1304   2.6512   0.1723   3.1995   0.1996   16.147   0.5336   17.721   0.5631 -1.574245 0.7757728 
1 1 1    2   30   55 o   3.6339   1.0319   0.0846   0.1221  -0.0375   0.1817   0.1851   0.1649   3.1020   1.3958   4.1659   1.5204 -1.063890 2.063900 
1 1 1    2   30   56 o   4.3861   0.9667   0.2247   0.0958   0.1691   0.1334   0.2840   0.1378   3.8969   1.3728   4.8752   1.3614 -0.9782789 1.933438 
1 1 1    2   30   57 o   3.2561   0.9197   0.0895   0.0907   0.1277   0.1355   0.0586   0.1220   3.5213   1.3574   2.9909   1.2414 0.5303576 1.839465 
1 1 1    2   30   58 o   2.7280   0.8411   0.0205   0.0863   0.0100   0.1251   0.0300   0.1193   2.6992   1.1901   2.7568   1.1889 -0.5752969E-01 1.682221 
1 1 1    2   30   59 o   2.6968   0.7868   0.0087   0.0747   0.1265   0.1132  -0.0821   0.0994   3.3795   1.2561   2.0141   0.9478 1.365339 1.573595 
1 1 1    2   30   60 o   3.4671   0.8287   0.1346   0.0710   0.0789   0.0986   0.1947   0.1024   2.9308   1.1519   4.0034   1.1917 -1.072589 1.657404 
1 1 1    2   30   61 o   3.0759   0.8085   0.0990   0.0666   0.0917   0.0966   0.1057   0.0919   3.0242   1.1513   3.1276   1.1356 -0.1034071 1.617069 
1 1 1    2   30   62 o   3.8125   0.6903   0.1671   0.0565   0.0890   0.0788   0.2500   0.0812   2.9126   1.0524   4.7124   0.8937 -1.799842 1.380634 
1 1 1    2   30   63 o   2.2275   0.6859   0.0002   0.0569  -0.0191   0.0747   0.0268   0.0877   2.0007   0.8978   2.4542   1.0373 -0.4535711 1.371860 
1 1 1    2   30   64 o   2.5142   0.7146   0.0447   0.0564   0.0066   0.0876   0.0716   0.0736   2.3188   1.0095   2.7096   1.0117 -0.3908474 1.429223 
1 1 1    2   30   65 o   4.8746   0.4779   0.2555   0.0447   0.2330   0.0721   0.2696   0.0570   4.6558   0.7748   5.0934   0.5597 -0.4375906 0.9557913 
1 1 1    2   30   66 o   2.7882   0.6847   0.0814   0.0483   0.0487   0.0708   0.1098   0.0660   2.4669   0.9737   3.1094   0.9630 -0.6424680 1.369476 
1 1 1    2   31    0 o   73.742   1.0944   54.490   2.2804   54.490   2.2804   54.490   2.2804   73.742   1.5477   73.742   1.5477 0.000000 0.000000 
1 1 1    2   31    1 o  135.758   0.9674  184.505   2.6267  185.297   3.7206  183.719   3.7087  136.048   1.3674  135.467   1.3689 0.5808105 1.934822 
1 1 1    2   31    2 o   95.436   1.0261   90.849   1.8930   89.867   2.3821   92.533   3.1184   94.753   1.2570   96.119   1.6222 -1.365311 2.052203 
1 1 1    2   31    3 o  110.351   0.9452  121.959   2.0776  121.267   3.0743  122.541   2.8188  110.057   1.3967  110.645   1.2738 -0.5878983 1.890309 
1 1 1    2   31    4 o   29.877   1.6195   8.9550   0.9676   8.9198   1.3775   8.9894   1.3594   29.818   2.3099   29.936   2.2705 -0.1177979 3.238997 
1 1 1    2   31    5 o   98.245   0.8446   96.579   1.6593   95.401   2.3186   97.816   2.3755   97.631   1.1874   98.858   1.2015 -1.227058 1.689237 
1 1 1    2   31    6 o  160.837   0.9915  258.990   3.1894  257.585   4.4894  260.423   4.5320  160.397   1.3995  161.277   1.4050 -0.8802795 1.983078 
1 1 1    2   31    7 o   22.084   2.0820   4.9029   0.9184   5.2382   1.3114   4.5801   1.2867   22.828   2.8723   21.340   3.0147 1.487761 4.163949 
1 1 1    2   31    8 o   74.874   0.8792   56.076   1.3160   57.680   1.8929   54.575   1.8309   75.910   1.2468   73.838   1.2398 2.071098 1.758346 
1 1 1    2   31    9 o  121.340   0.9946  146.517   2.3859  153.216   3.6992  141.745   3.1221  123.690   1.4954  118.990   1.3119 4.700615 1.989275 
1 1 1    2   31   10 o  169.643   1.1233  288.275   3.8106  288.268   5.4333  288.281   5.3458  169.639   1.6014  169.647   1.5756 -0.8407593E-02 2.246547 
1 1 1    2   31   11 o   76.790   0.9046   58.983   1.3879   60.123   2.0157   57.955   1.9138   77.494   1.3005   76.086   1.2576 1.407326 1.809152 
1 1 1    2   31   12 o   23.125   1.9786   5.4050   0.9104   5.7977   1.2581   4.9733   1.3191   24.020   2.6189   22.231   2.9667 1.788527 3.957250 
1 1 1    2   31   13 o   30.949   1.5460   9.6545   0.9521   10.633   1.3354   8.6427   1.3578   32.558   2.0509   29.340   2.3138 3.217653 3.091905 
1 1 1    2   31   14 o  145.305   1.0378  211.472   3.0159  208.279   4.2462  214.722   4.2842  144.198   1.4724  146.413   1.4631 -2.214783 2.075665 
1 1 1    2   31   15 o   71.087   0.9133   50.599   1.2975   50.664   1.8724   50.539   1.7997   71.129   1.3162   71.045   1.2666 0.8448029E-01 1.826634 
1 1 1    2   31   16 o   9.4247   2.7397   0.2878   0.8309   0.2194   1.1739   0.3564   1.1762   9.2815   3.8515   9.5678   3.8972 -0.2862139 5.479302 
1 1 1    2   31   17 o   88.563   0.7678   78.512   1.3591   78.379   1.8896   78.655   1.9564   88.487   1.0677   88.639   1.1035 -0.1525116 1.535533 
1 1 1    2   31   18 o   48.051   0.9219   23.138   0.8855   23.832   1.2461   22.430   1.2586   48.781   1.2772   47.321   1.3299 1.460220 1.843855 
1 1 1    2   31   19 o   50.655   0.8836   25.667   0.8928   25.274   1.2147   26.129   1.3166   50.237   1.2089   51.074   1.2889 -0.8375778 1.767168 
1 1 1    2   31   20 o   36.148   1.0685   13.103   0.7720   13.250   1.0777   12.948   1.1065   36.358   1.4820   35.939   1.5395 0.4190521 2.136910 
1 1 1    2   31   21 o   31.523   1.1632   9.9815   0.7321   10.576   1.0303   9.3750   1.0403   32.476   1.5863   30.569   1.7016 1.906513 2.326342 
1 1 1    2   31   22 o   47.421   0.8358   22.524   0.7927   22.657   1.1233   22.392   1.1187   47.560   1.1809   47.282   1.1830 0.2787132 1.671570 
1 1 1    2   31   23 o   53.499   0.7925   28.665   0.8477   28.644   1.1846   28.687   1.2136   53.480   1.1075   53.517   1.1338 -0.3759384E-01 1.584960 
1 1 1    2   31   24 o   83.954   0.6904   70.581   1.1590   70.164   1.6552   70.983   1.6234   83.709   0.9887   84.199   0.9640 -0.4900284 1.380882 
1 1 1    2   31   25 o   33.877   1.0001   11.517   0.6772   11.194   0.9650   11.831   0.9506   33.406   1.4443   34.347   1.3839 -0.9410210 2.000264 
1 1 1    2   31   26 o   45.952   0.7677   21.107   0.7046   22.099   1.0296   20.233   0.9662   46.964   1.0962   44.939   1.0750 2.024242 1.535323 
1 1 1    2   31   27 o   20.053   1.4802   4.0426   0.5923   4.4435   0.8580   3.6775   0.8188   21.005   2.0424   19.102   2.1431 1.902765 2.960471 
1 1 1    2   31   28 o   18.144   1.9377   3.4410   0.6728   3.8681   0.9120   2.9311   0.9965   19.570   2.3300   16.718   3.0967 2.852272 3.875344 
1 1 1    2   31   29 o   53.161   0.7573   28.325   0.8051   28.635   1.1431   28.021   1.1342   53.449   1.0693   52.872   1.0726 0.5766487 1.514573 
1 1 1    2   31   30 o   42.179   0.8415   17.851   0.7098   17.664   1.0061   18.036   1.0015   41.958   1.1990   42.400   1.1811 -0.4423599 1.683004 
1 1 1    2   31   31 o   21.891   1.2506   4.8401   0.5460   5.2594   0.7728   4.4222   0.7715   22.847   1.6913   20.935   1.8426 1.912001 2.501104 
1 1 1    2   31   32 o   38.882   0.7675   15.169   0.5968   15.112   0.8405   15.228   0.8476   38.808   1.0829   38.956   1.0878 -0.1484337 1.534934 
1 1 1    2   31   33 o   62.025   0.6100   38.556   0.7565   38.756   1.0821   38.365   1.0581   62.181   0.8702   61.869   0.8551 0.3125000 1.219999 
1 1 1    2   31   34 o   40.814   0.6583   16.695   0.5352   16.854   0.7954   16.564   0.7234   40.986   0.9703   40.643   0.8900 0.3430443 1.316682 
1 1 1    2   31   35 o   7.6586   1.8982   0.4270   0.4051  -0.1332   0.5866   0.9378   0.5602   5.8738   2.5843   9.4435   2.7810 -3.569666 3.796346 
1 1 1    2   31   36 o   55.991   0.5420   31.449   0.6068   30.759   0.8618   32.128   0.8545   55.379   0.7781   56.603   0.7548 -1.223927 1.084082 
1 1 1    2   31   37 o   17.231   1.0418   3.0040   0.3581   3.0030   0.5256   3.0049   0.4892   17.221   1.5260   17.241   1.4188 -0.1979446E-01 2.083642 
1 1 1    2   31   38 o   8.2383   1.7700   0.7150   0.3246   0.5198   0.4810   0.8782   0.4399   7.4307   2.6080   9.0460   2.3937 -1.615208 3.540043 
1 1 1    2   31   39 o   13.226   1.2943   1.8235   0.3303   1.6607   0.5287   1.9276   0.4229   12.686   2.0836   13.765   1.5362 -1.078765 2.588693 
1 1 1    2   31   40 o   12.622   1.1898   1.6282   0.2961   2.0102   0.4317   1.2889   0.4069   14.042   1.5374   11.201   1.8163 2.840497 2.379614 
1 1 1    2   31   41 o   21.230   0.7140   4.4810   0.2996   4.9963   0.4689   4.1254   0.3895   22.237   1.0544   20.224   0.9630 2.013624 1.427971 
1 1 1    2   31   42 o   12.542   1.1772   1.5830   0.2910   1.4053   0.3746   1.8533   0.4621   11.689   1.6024   13.394   1.7250 -1.704785 2.354433 
1 1 1    2   31   43 o   16.832   0.7800   2.8826   0.2562   2.8591   0.4088   2.8978   0.3287   16.746   1.2208   16.918   0.9714 -0.1727314 1.560060 
1 1 1    2   31   44 o   20.253   0.5849   4.1067   0.2355   4.4775   0.3574   3.8220   0.3131   21.049   0.8490   19.458   0.8047 1.591284 1.169743 
1 1 1    2   31   45 o   23.291   0.4908   5.4320   0.2259   5.7055   0.3510   5.2385   0.2952   23.776   0.7381   22.806   0.6472 0.9696426 0.9816325 
1 1 1    2   31   46 o   15.265   0.6987   2.3854   0.2104   2.3057   0.3223   2.4446   0.2778   15.016   1.0730   15.514   0.8953 -0.4976501 1.397490 
1 1 1    2   31   47 f   12.572   0.8515   1.6123   0.2111   1.5132   0.2732   1.7591   0.3325   12.124   1.1268   13.019   1.2770 -0.8950768 1.703095 
1 1 1    2   31   48 f   4.4018   1.3281   0.0510   0.2065   0.0903   0.2773   0.0022   0.3093   4.4666   1.8638   4.3369   1.8926 0.1296620 2.656225 
1 1 1    2   31   49 o   11.148   0.8424   1.3062   0.1871   1.4217   0.2632   1.1883   0.2660   11.675   1.1272   10.622   1.2521 1.052772 1.684719 
1 1 1    2   31   50 o   4.0554   1.2141   0.0612   0.1716   0.1199   0.2225  -0.0252   0.2698   4.1992   1.7006   3.9116   1.7333 0.2875757 2.428210 
1 1 1    2   31   51 o   17.774   0.4208   3.1871   0.1473   3.0715   0.1908   3.3576   0.2317   17.401   0.5484   18.147   0.6385 -0.7463093 0.8416763 
1 1 1    2   31   52 o   5.4037   1.0894   0.3447   0.1426   0.5393   0.1895   0.0914   0.2163   6.8652   1.4278   3.9422   1.6457 2.922986 2.178784 
1 1 1    2   31   53 o   12.047   0.5561   1.5068   0.1337   1.4871   0.1825   1.5296   0.1964   11.976   0.7618   12.118   0.8103 -0.1418095 1.112140 
1 1 1    2   31   54 f   3.4969   1.0030   0.0907   0.1097   0.0655   0.1545   0.1163   0.1558   3.3449   1.3933   3.6488   1.4432 -0.3039589 2.006052 
1 1 1    2   31   55 o   8.8386   0.5095   0.8111   0.0896   0.7270   0.1202   0.9165   0.1345   8.3266   0.7219   9.3506   0.7192 -1.023993 1.019051 
1 1 1    2   31   56 f   5.4863   0.8332   0.3584   0.0915   0.2394   0.1275   0.4849   0.1315   4.3790   1.3351   6.5936   0.9971 -2.214618 1.666389 
1 1 1    2   31   57 o   5.0811   0.8387   0.3125   0.0838   0.3057   0.1191   0.3192   0.1178   5.0120   1.2020   5.1502   1.1701 -0.1381755 1.677412 
1 1 1    2   31   58 o   4.5285   0.8159   0.2468   0.0741   0.2610   0.1075   0.2340   0.1023   4.6512   1.1582   4.4059   1.1494 0.2452788 1.631741 
1 1 1    2   31   59 o   2.6698   0.7874   0.0428   0.0701   0.0305   0.1028   0.0536   0.0960   2.6197   1.1157   2.7198   1.1114 -0.1001537 1.574765 
1 1 1    2   31   60 o   2.8301   0.7715   0.0734   0.0614   0.0925   0.0928   0.0585   0.0818   3.0132   1.1338   2.6470   1.0464 0.3662460 1.542923 
1 1 1    2   31   61 o   2.7108   0.7399   0.0501   0.0616  -0.0162   0.0858   0.1207   0.0885   2.1596   0.9657   3.2620   1.1212 -1.102424 1.479775 
1 1 1    2   31   62 o   2.7027   0.7405   0.0547   0.0572   0.1082   0.0918   0.0206   0.0732   3.1511   1.1361   2.2542   0.9499 0.8969586 1.480907 
1 1 1    2   31   63 o   4.4543   0.6082   0.2269   0.0519   0.1775   0.0784   0.2655   0.0693   3.9037   1.0000   5.0048   0.6925 -1.101077 1.216427 
1 1 1    2   31   64 o   3.4723   0.6538   0.1335   0.0454   0.1644   0.0732   0.1141   0.0579   3.7716   0.9660   3.1730   0.8814 0.5985653 1.307627 
1 1 1    2   31   65 o   2.8691   0.6023   0.0914   0.0361   0.0917   0.0450   0.0909   0.0606   2.8721   0.7688   2.8662   0.9275 0.5905628E-02 1.204691 
1 1 1    2   32    0 f   61.981   0.9442   38.495   1.6535   38.495   1.6535   38.495   1.6535   61.981   1.3353   61.981   1.3353 0.000000 0.000000 
1 1 1    2   32    1 o   63.648   1.0347   40.626   1.2896   40.829   1.6648   40.322   2.0391   63.857   1.3036   63.439   1.6071 0.4183693 2.069330 
1 1 1    2   32    2 o  101.369   0.9485  102.832   1.9221  104.799   2.7716  101.010   2.6678  102.301   1.3546  100.438   1.3281 1.863167 1.897047 
1 1 1    2   32    3 o   65.020   0.9260   42.339   1.2034   42.063   1.7298   42.597   1.6752   64.813   1.3345   65.226   1.2841 -0.4135742 1.851963 
1 1 1    2   32    4 o   90.086   0.9751   80.804   1.7515   87.635   2.6024   75.148   2.3682   93.545   1.3910   86.627   1.3669 6.917999 1.950183 
1 1 1    2   32    5 o   63.616   0.9869   40.519   1.2553   39.115   1.7608   41.971   1.7901   62.494   1.4087   64.738   1.3826 -2.243439 1.973877 
1 1 1    2   32    6 o   62.154   1.0275   38.656   1.2738   38.182   1.7339   39.211   1.8775   61.744   1.4041   62.564   1.5005 -0.8199310 2.054963 
1 1 1    2   32    7 o   21.438   2.1391   4.6200   0.9150   4.1921   1.2656   5.0886   1.3244   20.396   3.1025   22.480   2.9457 -2.083807 4.278160 
1 1 1    2   32    8 o   96.019   0.9258   92.311   1.7775   91.747   2.4822   92.905   2.5464   95.719   1.2966   96.318   1.3219 -0.5994568 1.851648 
1 1 1    2   32    9 o   42.592   1.2199   18.182   1.0387   18.936   1.4804   17.451   1.4577   43.463   1.7031   41.721   1.7470 1.741676 2.439725 
1 1 1    2   32   10 o   47.872   1.0626   22.923   1.0165   21.804   1.4058   24.149   1.4716   46.649   1.5068   49.094   1.4988 -2.444996 2.125274 
1 1 1    2   32   11 o   69.267   0.8459   48.041   1.1718   48.091   1.6540   47.991   1.6604   69.304   1.1933   69.231   1.1992 0.7275391E-01 1.691759 
1 1 1    2   32   12 o   84.049   0.8204   70.678   1.3779   69.509   1.9047   71.962   1.9959   83.322   1.1430   84.776   1.1771 -1.454346 1.640762 
1 1 1    2   32   13 o   89.752   0.7600   80.605   1.3632   79.676   1.8870   81.618   1.9714   89.213   1.0576   90.291   1.0917 -1.077240 1.519939 
1 1 1    2   32   14 o   66.938   0.7896   44.859   1.0570   45.323   1.5036   44.406   1.4862   67.280   1.1174   66.596   1.1159 0.6845398 1.579156 
1 1 1    2   32   15 o   27.673   1.3912   7.7184   0.7660   6.8339   1.0859   8.5945   1.0806   26.082   2.0816   29.264   1.8464 -3.181578 2.782461 
1 1 1    2   32   16 o   19.973   1.8273   4.0552   0.7215   3.3862   1.0284   4.7036   1.0124   18.323   2.8064   21.623   2.3410 -3.300074 3.654661 
1 1 1    2   32   17 o   15.615   2.3164   2.5570   0.7002   2.6647   1.0072   2.4563   0.9741   15.941   3.2714   15.288   3.2803 0.6529322 4.632725 
1 1 1    2   32   18 o   44.048   0.9139   19.440   0.8051   19.366   1.1358   19.515   1.1415   43.964   1.2917   44.132   1.2933 -0.1679764 1.827887 
1 1 1    2   32   19 o   15.047   2.2404   2.3436   0.6669   2.9379   0.9581   1.7850   0.9288   17.057   2.8085   13.037   3.4915 4.020485 4.480858 
1 1 1    2   32   20 o   15.464   2.1219   2.4731   0.6423   2.7442   0.9050   2.1979   0.9117   16.484   2.7450   14.445   3.2366 2.039256 4.243899 
1 1 1    2   32   21 o   28.062   1.1996   7.9095   0.6728   7.5792   0.9501   8.2418   0.9529   27.471   1.7293   28.652   1.6630 -1.180407 2.399168 
1 1 1    2   32   22 o   86.307   0.6893   74.597   1.1893   74.539   1.6559   74.659   1.7092   86.274   0.9597   86.339   0.9898 -0.6530762E-01 1.378681 
1 1 1    2   32   23 o   31.159   1.0292   9.7409   0.6412   9.6376   0.8964   9.8492   0.9176   30.991   1.4463   31.328   1.4646 -0.3370209 2.058352 
1 1 1    2   32   24 o   32.516   0.9904   10.585   0.6433   11.325   0.9333   9.9158   0.8878   33.597   1.3890   31.435   1.4122 2.161650 1.980812 
1 1 1    2   32   25 o   53.331   0.7128   28.508   0.7597   28.150   1.0923   28.843   1.0574   53.004   1.0304   53.657   0.9853 -0.6529427 1.425667 
1 1 1    2   32   26 o   34.333   0.8964   11.837   0.6141   11.671   0.8963   11.983   0.8430   34.102   1.3142   34.563   1.2194 -0.4606590 1.792805 
1 1 1    2   32   27 f   25.945   1.0756   6.7466   0.5572   7.2725   0.8132   6.2811   0.7650   26.896   1.5117   24.994   1.5305 1.902113 2.151192 
1 1 1    2   32   28 o   36.721   0.8190   13.516   0.6011   12.860   0.8355   14.220   0.8655   35.797   1.1670   37.645   1.1495 -1.848175 1.638056 
1 1 1    2   32   29 o   30.475   0.8865   9.3311   0.5400   9.2637   0.7751   9.3948   0.7529   30.366   1.2762   30.585   1.2308 -0.2191238 1.773048 
1 1 1    2   32   30 o   35.353   0.7695   12.540   0.5440   12.714   0.7773   12.374   0.7615   35.592   1.0920   35.114   1.0844 0.4777756 1.538937 
1 1 1    2   32   31 o   51.478   0.6705   26.576   0.6903   26.935   0.9822   26.226   0.9703   51.822   0.9477   51.135   0.9488 0.6869431 1.341004 
1 1 1    2   32   32 o   15.254   1.7196   2.4856   0.4955   3.0668   0.6832   1.8409   0.7196   17.382   1.9654   13.125   2.8223 4.257187 3.439181 
1 1 1    2   32   33 o   38.589   0.7120   14.955   0.5494   14.579   0.7692   15.345   0.7849   38.094   1.0096   39.083   1.0042 -0.9887161 1.423983 
1 1 1    2   32   34 o   15.890   1.4542   2.5816   0.4609   2.6188   0.6317   2.5393   0.6738   16.026   1.9709   15.754   2.1386 0.2718525 2.908306 
1 1 1    2   32   35 o   36.526   0.6116   13.400   0.4466   13.324   0.6384   13.472   0.6250   36.422   0.8764   36.629   0.8532 -0.2066994 1.223129 
1 1 1    2   32   36 o   19.311   0.9207   3.7656   0.3552   3.8851   0.5170   3.6587   0.4888   19.598   1.3191   19.024   1.2848 0.5739479 1.841379 
1 1 1    2   32   37 o   20.124   0.8620   4.0846   0.3447   4.1857   0.5206   4.0057   0.4600   20.334   1.2801   19.914   1.1549 0.4193249 1.724097 
1 1 1    2   32   38 o   43.046   0.5196   18.537   0.4384   18.994   0.6966   18.238   0.5642   43.464   0.8014   42.627   0.6618 0.8371735 1.039300 
1 1 1    2   32   39 o   40.979   0.4595   16.865   0.3760   16.783   0.5471   16.939   0.5176   40.880   0.6691   41.079   0.6299 -0.1997375 0.9190127 
1 1 1    2   32   40 o   9.4290   1.4147   0.9614   0.2585   0.9465   0.3683   0.9758   0.3630   9.3474   2.0269   9.5107   1.9742 -0.1633577 2.829490 
1 1 1    2   32   41 o   6.6321   1.6730   0.4179   0.2857   0.5490   0.3910   0.2678   0.4185   7.2120   2.3574   6.0522   2.3745 1.159878 3.345995 
1 1 1    2   32   42 o   18.942   0.6714   3.6385   0.2488   3.6197   0.3946   3.6510   0.3205   18.875   1.0453   19.009   0.8429 -0.1337509 1.342841 
1 1 1    2   32   43 o   10.368   1.0128   1.1163   0.2090   1.0595   0.3059   1.1660   0.2862   10.100   1.5143   10.637   1.3455 -0.5368185 2.025647 
1 1 1    2   32   44 o   5.0417   1.3773   0.1991   0.1966   0.1855   0.2920   0.2103   0.2659   5.0455   1.9823   5.0380   1.9126 0.7556915E-02 2.754602 
1 1 1    2   32   45 o   7.1176   1.3978   0.5693   0.2058   0.5574   0.3043   0.5793   0.2793   7.0427   2.0420   7.1924   1.9094 -0.1497679 2.795679 
1 1 1    2   32   46 o   4.4238   1.2673   0.1193   0.1754   0.0488   0.2731   0.1687   0.2288   4.2825   1.8211   4.5650   1.7629 -0.2824731 2.534609 
1 1 1    2   32   47 o   13.960   0.6633   2.0050   0.1851   2.0045   0.2580   2.0056   0.2657   13.964   0.9239   13.956   0.9521 0.7795334E-02 1.326678 
1 1 1    2   32   48 o   6.3237   1.1860   0.4586   0.1521   0.4572   0.2066   0.4603   0.2247   6.3304   1.6242   6.3169   1.7286 0.1349115E-01 2.371920 
1 1 1    2   32   49 o   4.2275   1.1566   0.1413   0.1410   0.0674   0.1885   0.2350   0.2123   3.7002   1.5399   4.7549   1.7261 -1.054760 2.313181 
1 1 1    2   32   50 o   4.6226   1.1392   0.2050   0.1365   0.0777   0.1825   0.3666   0.2056   3.6799   1.5224   5.5653   1.6951 -1.885335 2.278390 
1 1 1    2   32   51 o   3.3633   1.0186   0.0309   0.1235   0.0729   0.1650  -0.0228   0.1863   3.5058   1.4487   3.2207   1.4322 0.2850416 2.037119 
1 1 1    2   32   52 o   4.0080   0.9769   0.1534   0.1094   0.2919   0.1479  -0.0135   0.1624   4.9795   1.4170   3.0366   1.3453 1.942891 1.953866 
1 1 1    2   32   53 o   3.1951   0.9458   0.0491   0.1025  -0.0023   0.1399   0.1085   0.1505   2.8532   1.2582   3.5370   1.4126 -0.6837072 1.891690 
1 1 1    2   32   54 f   3.1186   0.9092   0.0700   0.0908   0.0609   0.1200   0.0822   0.1391   2.9907   1.2356   3.2465   1.3341 -0.2557063 1.818411 
1 1 1    2   32   55 o   5.6091   0.7591   0.3638   0.0816   0.3347   0.1088   0.4014   0.1235   5.3651   1.0512   5.8530   1.0953 -0.4879622 1.518113 
1 1 1    2   32   56 o   5.1519   0.7599   0.3260   0.0765   0.4134   0.1017   0.2119   0.1162   6.1737   0.8234   4.1300   1.2774 2.043750 1.519796 
1 1 1    2   32   57 o   3.0329   0.8271   0.0742   0.0764   0.1532   0.1084  -0.0039   0.1078   3.5974   1.2404   2.4685   1.0944 1.128944 1.654179 
1 1 1    2   32   58 f   2.3086   0.6873  -0.0145   0.0624   0.0805   0.0843  -0.1295   0.0927   2.8590   1.0792   1.7581   0.8512 1.100911 1.374508 
1 1 1    2   32   59 o   4.9894   0.6192   0.2750   0.0599   0.2248   0.0821   0.3322   0.0876   4.4272   0.9544   5.5517   0.7891 -1.124496 1.238347 
1 1 1    2   32   60 o   2.4274   0.7160   0.0317   0.0574   0.0217   0.0904   0.0384   0.0742   2.4461   1.0443   2.4086   0.9798 0.3754091E-01 1.431941 
1 1 1    2   32   61 o   2.5876   0.7092   0.0583   0.0525   0.0489   0.0742   0.0678   0.0742   2.4999   0.9940   2.6754   1.0118 -0.1754804 1.418405 
1 1 1    2   32   62 o   5.5125   0.4430   0.3098   0.0477   0.3600   0.0783   0.2802   0.0600   5.8386   0.6709   5.1864   0.5788 0.6522493 0.8860412 
1 1 1    2   32   63 o   4.9539   0.4527   0.2554   0.0443   0.2742   0.0692   0.2423   0.0577   5.0918   0.6794   4.8160   0.5986 0.2758012 0.9054377 
1 1 1    2   32   64 o   2.0136   0.6083   0.0088   0.0427   0.0143   0.0673   0.0050   0.0552   2.1332   0.9054   1.8940   0.8127 0.2392137 1.216626 
1 1 1    2   33    0 o   55.032   1.0057   30.375   1.5631   30.375   1.5631   30.375   1.5631   55.032   1.4223   55.032   1.4223 0.000000 0.000000 
1 1 1    2   33    1 o   56.122   1.0809   31.545   1.2030   31.750   1.8268   31.388   1.5984   56.275   1.6231   55.970   1.4279 0.3053780 2.161842 
1 1 1    2   33    2 o  109.200   0.9963  119.314   2.1684  121.408   3.2145  117.565   2.9373  110.070   1.4602  108.330   1.3557 1.740288 1.992516 
1 1 1    2   33    3 o   42.723   1.1995   18.384   1.0147   18.919   1.3544   17.700   1.5320   43.444   1.5588   42.002   1.8237 1.441647 2.399097 
1 1 1    2   33    4 o   49.466   1.0376   24.518   1.0249   24.462   1.4097   24.581   1.4926   49.409   1.4266   49.524   1.5070 -0.1147423 2.075123 
1 1 1    2   33    5 o   8.2184   2.5805  -0.4333   0.8517  -0.4434   1.1952  -0.4228   1.2141   8.1642   3.6290   8.2725   3.6697 -0.1082582 5.161075 
1 1 1    2   33    6 o   75.652   0.7972   57.283   1.2059   58.247   1.7309   56.374   1.6809   76.269   1.1347   75.034   1.1201 1.235298 1.594432 
1 1 1    2   33    7 o   33.018   1.2555   10.928   0.8286   11.227   1.1969   10.653   1.1483   33.450   1.7891   32.587   1.7620 0.8637199 2.511061 
1 1 1    2   33    8 o   26.930   1.4756   7.2722   0.7938   7.7738   1.1492   6.8145   1.0978   27.818   2.0657   26.043   2.1077 1.775322 2.951166 
1 1 1    2   33    9 f   55.178   0.8151   30.469   0.8992   29.458   1.2534   31.541   1.2907   54.235   1.1555   56.121   1.1499 -1.885639 1.630221 
1 1 1    2   33   10 o   80.691   0.7203   65.186   1.1624   65.050   1.6400   65.322   1.6477   80.607   1.0173   80.775   1.0199 -0.1683197 1.440536 
1 1 1    2   33   11 o   64.662   0.7528   41.861   0.9734   41.069   1.3690   42.670   1.3844   64.043   1.0688   65.281   1.0604 -1.237221 1.505576 
1 1 1    2   33   12 o   61.154   0.7693   37.450   0.9408   37.724   1.3301   37.177   1.3310   61.377   1.0835   60.930   1.0922 0.4474525 1.538504 
1 1 1    2   33   13 o   70.714   0.7250   50.066   1.0253   49.616   1.4456   50.521   1.4544   70.394   1.0268   71.033   1.0237 -0.6397629 1.449948 
1 1 1    2   33   14 o   19.918   1.7156   3.9963   0.6834   3.9713   0.9605   4.0220   0.9725   19.855   2.4188   19.981   2.4336 -0.1255150 3.431204 
1 1 1    2   33   15 o   69.603   0.7394   48.536   1.0259   48.259   1.5112   48.773   1.3971   69.414   1.0886   69.792   1.0009 -0.3772507 1.478777 
1 1 1    2   33   16 o   41.705   0.8769   17.429   0.7314   17.633   1.0391   17.229   1.0297   41.947   1.2386   41.463   1.2417 0.4837646 1.753867 
1 1 1    2   33   17 o   47.225   0.8037   22.345   0.7591   22.534   1.0762   22.159   1.0709   47.424   1.1346   47.027   1.1386 0.3965149 1.607404 
1 1 1    2   33   18 o   41.964   0.8648   17.676   0.7248   18.602   1.0187   16.727   1.0314   43.081   1.1823   40.847   1.2625 2.234356 1.729650 
1 1 1    2   33   19 o   58.832   0.6947   34.661   0.8173   35.033   1.1675   34.304   1.1444   59.141   0.9870   58.523   0.9778 0.6180344 1.389336 
1 1 1    2   33   20 o   18.752   1.5693   3.5543   0.5772   4.5127   0.8395   2.6953   0.7948   21.171   1.9827   16.334   2.4330 4.837223 3.138565 
1 1 1    2   33   21 o   12.299   2.2482   1.5978   0.5578   1.6836   0.7940   1.5141   0.7837   12.615   3.1527   11.984   3.2060 0.6308813 4.496439 
1 1 1    2   33   22 o   50.806   0.6962   25.860   0.7072   25.977   1.0136   25.748   0.9873   50.917   0.9954   50.695   0.9737 0.2223740 1.392461 
1 1 1    2   33   23 o   28.033   1.0213   7.8970   0.5723   7.6021   0.8088   8.1926   0.8099   27.507   1.4702   28.559   1.4179 -1.052946 2.042505 
1 1 1    2   33   24 o   25.122   1.0999   6.3443   0.5524   6.5169   0.7947   6.1828   0.7685   25.452   1.5612   24.792   1.5499 0.6600304 2.199845 
1 1 1    2   33   25 o   8.9090   2.1593   0.6156   0.5091   1.2532   0.7343   0.0255   0.7064   10.929   3.1731   6.8895   2.9294 4.039037 4.318554 
1 1 1    2   33   26 o   43.433   0.6830   18.915   0.5932   18.528   0.8361   19.306   0.8418   42.986   0.9725   43.881   0.9591 -0.8951683 1.365919 
1 1 1    2   33   27 o   31.672   0.7969   10.098   0.5033   9.4179   0.7213   10.744   0.7028   30.624   1.1776   32.720   1.0739 -2.096197 1.593741 
1 1 1    2   33   28 o   42.976   0.6559   18.531   0.5632   18.743   0.7816   18.302   0.8123   43.235   0.9039   42.717   0.9508 0.5174179 1.311822 
1 1 1    2   33   29 o   23.513   0.9461   5.5749   0.4441   5.2102   0.6305   5.9340   0.6256   22.743   1.3860   24.283   1.2880 -1.540501 1.892133 
1 1 1    2   33   30 o   15.059   1.3543   2.3188   0.4053   2.0968   0.5863   2.5219   0.5609   14.348   2.0431   15.770   1.7784 -1.421985 2.708679 
1 1 1    2   33   31 o   16.511   1.1748   2.7883   0.3839   2.3830   0.5510   3.1706   0.5352   15.315   1.7990   17.707   1.5114 -2.391580 2.349609 
1 1 1    2   33   32 o   14.693   1.2377   2.1921   0.3634   2.2513   0.5275   2.1386   0.5013   14.878   1.7728   14.508   1.7276 0.3709030 2.475346 
1 1 1    2   33   33 o   17.260   1.0060   3.0159   0.3470   3.0193   0.5013   3.0128   0.4807   17.264   1.4518   17.255   1.3931 0.9958267E-02 2.012087 
1 1 1    2   33   34 o   7.5397   1.7733   0.5440   0.3219   0.7817   0.4668   0.3283   0.4446   8.5705   2.5426   6.5089   2.4725 2.061594 3.546537 
1 1 1    2   33   35 o   22.047   0.8711   4.9514   0.3815   5.3413   0.5246   4.5136   0.5558   22.993   1.1407   21.101   1.3170 1.892265 1.742279 
1 1 1    2   33   36 o   13.433   1.2742   1.8611   0.3412   1.9515   0.4720   1.7623   0.4938   13.794   1.7110   13.072   1.8887 0.7215004 2.548470 
1 1 1    2   33   37 o   12.601   1.3449   1.6462   0.3386   1.5614   0.4794   1.7305   0.4782   12.265   1.9545   12.937   1.8479 -0.6724777 2.689794 
1 1 1    2   33   38 o   15.432   0.8550   2.4236   0.2636   2.3874   0.3800   2.4572   0.3660   15.314   1.2406   15.550   1.1768 -0.2360544 1.709977 
1 1 1    2   33   39 o   15.504   0.8293   2.4212   0.2551   2.9004   0.3814   2.0335   0.3431   16.886   1.1293   14.121   1.2147 2.765783 1.658564 
1 1 1    2   33   40 o   16.032   0.8801   2.6883   0.2726   2.9064   0.3527   2.3646   0.4297   16.912   1.0429   15.153   1.4179 1.759285 1.760145 
1 1 1    2   33   41 f   8.2312   1.3873   0.7410   0.2229   0.7956   0.3469   0.7026   0.2909   8.4578   2.0656   8.0045   1.8524 0.4533215 2.774590 
1 1 1    2   33   42 o   13.880   0.7993   1.9611   0.2183   2.0464   0.3439   1.9036   0.2824   14.104   1.2190   13.656   1.0341 0.4476147 1.598555 
1 1 1    2   33   43 o   22.699   0.4541   5.1769   0.2015   5.3084   0.3225   5.0927   0.2582   22.914   0.7037   22.484   0.5741 0.4293652 0.9081386 
1 1 1    2   33   44 o   8.5896   1.0630   0.7904   0.1787   0.7343   0.2440   0.8554   0.2624   8.1912   1.5456   8.9880   1.4598 -0.7967377 2.126018 
1 1 1    2   33   45 f   7.6374   1.0935   0.6427   0.1639   0.5045   0.2301   0.7849   0.2334   6.6679   1.7158   8.6069   1.3562 -1.938971 2.187067 
1 1 1    2   33   46 o   12.496   0.5691   1.5938   0.1413   1.6466   0.2138   1.5529   0.1882   12.664   0.8442   12.327   0.7635 0.3362112 1.138243 
1 1 1    2   33   47 o   12.076   0.6148   1.5071   0.1468   1.5064   0.1940   1.5079   0.2247   12.102   0.8014   12.049   0.9326 0.5286217E-01 1.229638 
1 1 1    2   33   48 o   6.3887   1.0317   0.4643   0.1288   0.4198   0.1744   0.5178   0.1911   6.0479   1.4572   6.7294   1.4610 -0.6814952 2.063453 
1 1 1    2   33   49 o   11.111   0.5568   1.2737   0.1232   1.1190   0.1686   1.4508   0.1804   10.379   0.8124   11.844   0.7616 -1.465860 1.113573 
1 1 1    2   33   50 o   6.1886   0.9079   0.4409   0.1097   0.5053   0.1475   0.3612   0.1641   6.8496   1.0770   5.5276   1.4620 1.322019 1.815880 
1 1 1    2   33   51 o   6.3210   0.7986   0.4527   0.0969   0.5130   0.1314   0.3810   0.1433   6.9205   0.9497   5.7214   1.2842 1.199061 1.597210 
1 1 1    2   33   52 o   3.2855   0.9234   0.0902   0.0921   0.0484   0.1293   0.1332   0.1312   3.0005   1.2634   3.5704   1.3469 -0.5699563 1.846750 
1 1 1    2   33   53 o   2.4395   0.7876  -0.0459   0.0868  -0.0859   0.1217  -0.0046   0.1237   2.2569   1.0589   2.6220   1.1663 -0.3650200 1.575297 
1 1 1    2   33   54 o   2.6359   0.8010   0.0250   0.0762   0.0088   0.1068   0.0418   0.1089   2.5286   1.1076   2.7433   1.1575 -0.2146304 1.602033 
1 1 1    2   33   55 o   6.7952   0.5514   0.4897   0.0744   0.4324   0.0986   0.5656   0.1134   6.3411   0.7773   7.2492   0.7824 -0.9081812 1.102822 
1 1 1    2   33   56 o   4.3127   0.7697   0.2208   0.0664   0.2266   0.0940   0.2151   0.0939   4.3743   1.0795   4.2510   1.0975 0.1233144 1.539462 
1 1 1    2   33   57 o   2.2195   0.6995  -0.0178   0.0637   0.0148   0.0913  -0.0486   0.0889   2.4102   1.0396   2.0288   0.9361 0.3813140 1.398975 
1 1 1    2   33   58 o   2.0621   0.6651  -0.0358   0.0592  -0.0487   0.0756  -0.0153   0.0952   1.8497   0.8572   2.2745   1.0172 -0.4247962 1.330212 
1 1 1    2   33   59 o   4.3344   0.6349   0.2111   0.0542   0.1717   0.0764   0.2511   0.0769   3.8455   0.9880   4.8233   0.7975 -0.9777861 1.269712 
1 1 1    2   33   60 o   2.7565   0.7524   0.0698   0.0579   0.0716   0.0914   0.0685   0.0749   2.8260   1.1096   2.6870   1.0164 0.1389704 1.504749 
1 1 1    2   33   61 f   3.1243   0.7341   0.1057   0.0533   0.1391   0.0834   0.0826   0.0693   3.4497   1.0851   2.7990   0.9890 0.6507456 1.468180 
1 1 1    2   33   62 o   1.8012   0.5912  -0.0633   0.0510  -0.0078   0.0790  -0.1029   0.0667   2.1269   0.9407   1.4756   0.7165 0.6513786 1.182495 
1 1 1    2   34    0 o   22.044   2.0072   5.1204   1.2182   5.1204   1.2182   5.1204   1.2182   22.044   2.8385   22.044   2.8385 0.000000 0.000000 
1 1 1    2   34    1 o   22.310   2.0406   4.9847   0.9055   5.4399   1.3714   4.6328   1.2057   23.200   2.9557   21.420   2.8144 1.779303 4.081264 
1 1 1    2   34    2 o   37.794   1.2295   14.281   0.9275   15.472   1.3597   13.244   1.2684   39.263   1.7316   36.325   1.7459 2.937878 2.458997 
1 1 1    2   34    3 o   41.488   1.1355   17.206   0.9404   18.287   1.3834   16.277   1.2822   42.694   1.6201   40.281   1.5916 2.412247 2.271097 
1 1 1    2   34    4 o   56.622   0.8813   32.132   0.9951   32.245   1.3583   32.002   1.4620   56.734   1.1971   56.511   1.2936 0.2228432 1.762505 
1 1 1    2   34    5 o   21.408   1.7334   4.6143   0.7412   4.9540   1.0635   4.2936   1.0335   22.177   2.3979   20.639   2.5038 1.537619 3.466792 
1 1 1    2   34    6 o   61.333   0.7725   37.677   0.9475   38.137   1.3404   37.216   1.3397   61.708   1.0861   60.958   1.0988 0.7507515 1.545006 
1 1 1    2   34    7 f   18.900   1.8161   3.6070   0.6856   3.6823   0.9510   3.5255   0.9892   19.111   2.4880   18.689   2.6464 0.4214478 3.632295 
1 1 1    2   34    8 o   28.064   1.2937   7.9422   0.7233   8.4401   1.0020   7.4006   1.0451   28.993   1.7280   27.135   1.9258 1.857479 2.587445 
1 1 1    2   34    9 o   58.891   0.7961   34.737   0.9375   35.055   1.3430   34.435   1.3092   59.153   1.1352   58.629   1.1165 0.5242119 1.592236 
1 1 1    2   34   10 o   51.484   0.8084   26.560   0.8321   26.658   1.1616   26.457   1.1925   51.583   1.1260   51.386   1.1604 0.1974297 1.616899 
1 1 1    2   34   11 o   33.301   1.0709   11.132   0.7129   11.545   1.0085   10.719   1.0078   33.921   1.4865   32.680   1.5419 1.240566 2.141765 
1 1 1    2   34   12 o   54.325   0.7454   29.551   0.8097   30.151   1.1620   28.985   1.1289   54.861   1.0590   53.790   1.0494 1.070740 1.490863 
1 1 1    2   34   13 o   58.814   0.8445   34.619   0.9919   35.606   1.4501   33.751   1.3597   59.598   1.2166   58.030   1.1715 1.568008 1.688974 
1 1 1    2   34   14 o   52.748   0.7586   27.835   0.7975   28.371   1.1826   27.389   1.0800   53.209   1.1113   52.287   1.0328 0.9217453 1.517104 
1 1 1    2   34   15 o   52.790   0.7197   27.918   0.7599   27.915   1.0764   27.921   1.0729   52.787   1.0196   52.793   1.0161 -0.5558014E-02 1.439448 
1 1 1    2   34   16 o   13.402   2.1862   1.9044   0.5773   1.5592   0.8165   2.2493   0.8162   12.162   3.2811   14.643   2.8900 -2.481217 4.372436 
1 1 1    2   34   17 o   76.417   0.6434   58.461   0.9830   57.133   1.3721   59.861   1.4092   75.527   0.9083   77.308   0.9114 -1.781303 1.286738 
1 1 1    2   34   18 o   37.316   0.8569   13.966   0.6390   13.924   0.8865   14.010   0.9220   37.261   1.1896   37.371   1.2336 -0.1102943 1.713702 
1 1 1    2   34   19 o   48.808   0.6959   23.875   0.6792   23.802   0.9664   23.947   0.9548   48.733   0.9915   48.882   0.9766 -0.1489868 1.391722 
1 1 1    2   34   20 o   12.893   2.0803   1.7664   0.5256   1.6348   0.7480   1.8947   0.7386   12.402   3.0361   13.384   2.8447 -0.9814882 4.160519 
1 1 1    2   34   21 o   44.859   0.6938   20.172   0.6224   20.505   0.8860   19.849   0.8745   45.224   0.9796   44.494   0.9827 0.7301369 1.387504 
1 1 1    2   34   22 o   40.294   0.7349   16.294   0.5918   16.080   0.8505   16.494   0.8240   40.036   1.0622   40.553   1.0160 -0.5173721 1.469859 
1 1 1    2   34   23 o   52.835   0.6132   27.938   0.6474   28.932   0.9397   27.040   0.8932   53.727   0.8745   51.942   0.8598 1.784817 1.226397 
1 1 1    2   34   24 o   48.651   0.6236   23.730   0.6067   23.518   0.8625   23.938   0.8535   48.435   0.8903   48.868   0.8733 -0.4325066 1.247121 
1 1 1    2   34   25 o   24.727   0.9542   6.1302   0.4710   6.5348   0.6925   5.7820   0.6425   25.482   1.3589   23.971   1.3401 1.510588 1.908495 
1 1 1    2   34   26 o   46.563   0.5987   21.742   0.5574   21.769   0.7975   21.717   0.7794   46.590   0.8559   46.536   0.8374 0.5327225E-01 1.197452 
1 1 1    2   34   27 o   21.147   1.0034   4.5143   0.4235   4.4837   0.6180   4.5414   0.5815   21.073   1.4664   21.221   1.3701 -0.1481686 2.006863 
1 1 1    2   34   28 f   13.220   1.5464   1.8168   0.3991   1.9408   0.5629   1.6915   0.5660   13.790   2.0410   12.651   2.3238 1.138897 3.092804 
1 1 1    2   34   29 o   21.153   0.9005   4.5228   0.3801   4.3235   0.5480   4.7076   0.5277   20.696   1.3240   21.611   1.2208 -0.9148369 1.800906 
1 1 1    2   34   30 o   31.877   0.6233   10.204   0.3968   10.301   0.5778   10.118   0.5460   32.016   0.9024   31.738   0.8602 0.2781830 1.246654 
1 1 1    2   34   31 o   6.8347   1.8013   0.3871   0.3296   0.4113   0.4753   0.3646   0.4574   6.9602   2.5761   6.7093   2.5185 0.2508774 3.602631 
1 1 1    2   34   32 o   10.511   1.5479   1.1882   0.3147   1.1023   0.4546   1.2672   0.4360   10.107   2.3000   10.914   2.0723 -0.8068228 3.095862 
1 1 1    2   34   33 o   6.1335   1.6750   0.2528   0.2955   0.4060   0.4314   0.1174   0.4056   6.7525   2.4597   5.5144   2.2743 1.238119 3.350047 
1 1 1    2   34   34 o   19.252   0.7648   3.7470   0.2944   3.7355   0.4199   3.7581   0.4130   19.221   1.0922   19.283   1.0709 -0.6194687E-01 1.529679 
1 1 1    2   34   35 o   31.258   0.5172   9.7653   0.3211   10.329   0.4885   9.3365   0.4261   32.039   0.7624   30.476   0.6991 1.563154 1.034347 
1 1 1    2   34   36 o   6.5291   1.6338   0.3403   0.2760   0.6714   0.4326   0.1130   0.3585   7.8751   2.4709   5.1832   2.1381 2.691878 3.267574 
1 1 1    2   34   37 o   25.324   0.5479   6.4841   0.2755   6.3132   0.4124   6.6217   0.3701   25.008   0.8246   25.640   0.7217 -0.6318760 1.095826 
1 1 1    2   34   38 o   5.4098   1.6022   0.0996   0.2938   0.0069   0.4256   0.1838   0.4059   5.1732   2.2384   5.6465   2.2930 -0.4732790 3.204407 
1 1 1    2   34   39 o   13.765   1.0490   1.9746   0.2877   1.8086   0.4108   2.1344   0.4030   13.169   1.5598   14.362   1.4031 -1.193518 2.098022 
1 1 1    2   34   40 o   22.324   0.6430   5.0704   0.2868   4.8784   0.4095   5.2552   0.4017   21.899   0.9350   22.750   0.8829 -0.8510742 1.286000 
1 1 1    2   34   41 o   5.9357   1.3638   0.3792   0.1857   0.3515   0.2706   0.4039   0.2552   5.7908   1.9611   6.0807   1.8958 -0.2898812 2.727650 
1 1 1    2   34   42 o   6.9745   1.2996   0.5566   0.1832   0.5035   0.2847   0.5942   0.2393   6.6515   1.9882   7.2975   1.6741 -0.6460452 2.599145 
1 1 1    2   34   43 o   3.2284   1.0567  -0.1816   0.1658  -0.3203   0.2413  -0.0576   0.2281   2.9200   1.4052   3.5369   1.5784 -0.6169441 2.113304 
1 1 1    2   34   44 o   4.8629   1.2013   0.2456   0.1441   0.2773   0.2102   0.2175   0.1979   5.0734   1.7285   4.6523   1.6688 0.4210844 2.402641 
1 1 1    2   34   45 f   9.0691   0.7452   0.8651   0.1347   0.8228   0.1953   0.9036   0.1861   8.8359   1.1049   9.3024   1.0002 -0.4665604 1.490416 
1 1 1    2   34   46 o   9.9522   0.7054   1.0365   0.1395   1.0057   0.1861   1.0762   0.2109   9.8066   0.9487   10.098   1.0443 -0.2912169 1.410899 
1 1 1    2   34   47 o   5.2534   1.0988   0.3249   0.1240   0.3545   0.1706   0.2917   0.1806   5.5025   1.5067   5.0042   1.5998 0.4983048 2.197608 
1 1 1    2   34   48 o   4.8751   1.0561   0.2803   0.1153   0.3367   0.1572   0.2147   0.1695   5.3548   1.4373   4.3955   1.5477 0.9592948 2.112213 
1 1 1    2   34   49 o   7.6352   0.6838   0.6160   0.1034   0.5110   0.1386   0.7482   0.1554   6.8892   1.0056   8.3813   0.9269 -1.492059 1.367646 
1 1 1    2   34   50 o   3.8636   0.9542   0.1703   0.0917   0.1974   0.1233   0.1369   0.1370   4.0926   1.3234   3.6346   1.3750 0.4580004 1.908444 
1 1 1    2   34   51 o   2.7267   0.8262  -0.0056   0.0851  -0.0950   0.1146   0.1043   0.1271   2.1547   1.0150   3.2988   1.3040 -1.144121 1.652468 
1 1 1    2   34   52 o   2.9513   0.8551   0.0681   0.0805   0.0647   0.1125   0.0717   0.1153   2.9188   1.1997   2.9839   1.2188 -0.6506395E-01 1.710156 
1 1 1    2   34   53 o   3.1237   0.8184   0.0926   0.0729   0.1620   0.1019   0.0200   0.1042   3.6785   1.2034   2.5688   1.1095 1.109646 1.636835 
1 1 1    2   34   54 o   2.1996   0.7102  -0.0383   0.0698  -0.0206   0.0973  -0.0571   0.1003   2.2696   1.0212   2.1297   0.9871 0.1398907 1.420340 
1 1 1    2   34   55 f   3.2855   0.7840   0.1234   0.0611   0.1235   0.0843   0.1233   0.0886   3.2826   1.0949   3.2883   1.1224 -0.5675793E-02 1.567992 
1 1 1    2   34   56 o   7.5568   0.3162   0.5802   0.0468   0.5607   0.0601   0.6105   0.0748   7.4123   0.4052   7.7012   0.4855 -0.2888541 0.6324202 
1 1 1    2   34   57 o   2.2342   0.6725   0.0137   0.0533   0.0340   0.0739  -0.0084   0.0771   2.3692   0.9728   2.0992   0.9287 0.2700665 1.344948 
1 1 1    2   34   58 o   1.9276   0.6327  -0.0565   0.0581  -0.0741   0.0768  -0.0329   0.0889   1.7471   0.8255   2.1080   0.9591 -0.3608325 1.265407 
1 1 1    2   34   59 o   2.8128   0.7237   0.0813   0.0521   0.0842   0.0667   0.0766   0.0837   2.8059   0.9723   2.8198   1.0722 -0.1383543E-01 1.447426 
1 1 1    2   34   60 o   4.3748   0.6624   0.2208   0.0565   0.1877   0.0875   0.2444   0.0740   3.9816   1.0736   4.7681   0.7762 -0.7864735 1.324844 
1 1 1    2   34   61 o   2.8010   0.6291   0.0692   0.0451   0.0045   0.0602   0.1521   0.0681   1.9621   0.8455   3.6399   0.9318 -1.677790 1.258213 
1 1 1    2   35    0 o   76.441   0.6887   58.507   1.4884   58.507   1.4884   58.507   1.4884   76.441   0.9739   76.441   0.9739 0.000000 0.000000 
1 1 1    2   35    1 o   61.918   0.8114   38.408   1.0015   38.602   1.4792   38.244   1.3608   62.057   1.1918   61.779   1.1014 0.2778893 1.622804 
1 1 1    2   35    2 o  101.635   0.7503  103.495   1.5250  104.280   2.1554  102.709   2.1580  102.022   1.0564  101.249   1.0657 0.7732315 1.500546 
1 1 1    2   35    3 o   44.125   0.9051   19.493   0.7973   19.043   1.0897   20.011   1.1695   43.581   1.2503   44.668   1.3090 -1.087807 1.810173 
1 1 1    2   35    4 o   20.485   1.8796   4.1143   0.7514   3.6848   0.9457   4.8497   1.2374   19.096   2.4761   21.873   2.8286 -2.776995 3.759267 
1 1 1    2   35    5 o   44.595   0.9510   20.116   0.8304   20.833   1.0812   19.085   1.2968   45.588   1.1858   43.603   1.4870 1.984673 1.901914 
1 1 1    2   35    6 o   23.311   1.4364   5.4696   0.6692   5.1713   0.9345   5.7834   0.9586   22.657   2.0624   23.965   1.9999 -1.308668 2.872815 
1 1 1    2   35    7 o   42.506   0.9245   18.118   0.7858   18.416   1.1218   17.830   1.1011   42.850   1.3090   42.162   1.3058 0.6872330 1.848979 
1 1 1    2   35    8 f   42.764   0.8498   18.305   0.7261   19.038   1.0556   17.646   1.0004   43.575   1.2112   41.953   1.1923 1.622295 1.699585 
1 1 1    2   35    9 o   23.224   1.3562   5.4234   0.6295   5.7241   0.9073   5.1443   0.8741   23.845   1.9024   22.603   1.9335 1.242416 2.712466 
1 1 1    2   35   10 o   82.884   0.6890   68.819   1.1421   69.024   1.6304   68.622   1.6002   83.004   0.9822   82.764   0.9667 0.2395248 1.378096 
1 1 1    2   35   11 o   37.382   0.9013   14.048   0.6724   13.220   0.9614   14.841   0.9407   36.296   1.3244   38.467   1.2228 -2.171005 1.802542 
1 1 1    2   35   12 o   60.982   0.6847   37.247   0.8342   36.963   1.1508   37.561   1.2108   60.740   0.9473   61.224   0.9889 -0.4839211 1.369401 
1 1 1    2   35   13 o   19.735   1.4973   3.9321   0.5908   3.8671   0.8246   4.0007   0.8470   19.568   2.1070   19.902   2.1280 -0.3331203 2.994597 
1 1 1    2   35   14 o   62.178   0.6964   38.799   0.8647   37.614   1.2453   39.904   1.2017   61.255   1.0165   63.102   0.9522 -1.846561 1.392817 
1 1 1    2   35   15 o   22.368   1.2732   5.0528   0.5686   5.3292   0.7976   4.7672   0.8107   22.998   1.7340   21.739   1.8647 1.259262 2.546344 
1 1 1    2   35   16 o   21.676   1.2855   4.7269   0.5565   4.4344   0.7650   5.0554   0.8109   20.965   1.8246   22.386   1.8112 -1.421343 2.570907 
1 1 1    2   35   17 o   28.189   0.9972   8.0059   0.5608   8.6172   0.7910   7.3880   0.7953   29.280   1.3508   27.099   1.4674 2.181047 1.994459 
1 1 1    2   35   18 o   69.585   0.6164   48.503   0.8576   47.204   1.1973   49.871   1.2289   68.628   0.8723   70.541   0.8711 -1.912704 1.232771 
1 1 1    2   35   19 o   46.578   0.6523   21.741   0.6075   22.339   0.8695   21.171   0.8493   47.204   0.9210   45.952   0.9241 1.251816 1.304668 
1 1 1    2   35   20 o   27.759   0.9033   7.7428   0.5014   7.9813   0.7166   7.5140   0.7018   28.178   1.2716   27.340   1.2834 0.8387604 1.806686 
1 1 1    2   35   21 o   24.916   0.9515   6.2572   0.4728   5.7070   0.6676   6.8109   0.6697   23.808   1.4021   26.023   1.2867 -2.214851 1.903038 
1 1 1    2   35   22 o   19.685   1.1523   3.9275   0.4519   3.5630   0.6430   4.2832   0.6353   18.769   1.7128   20.601   1.5418 -1.831736 2.304569 
1 1 1    2   35   23 o   44.512   0.6142   19.829   0.5460   20.879   0.7978   18.904   0.7489   45.617   0.8745   43.408   0.8627 2.209709 1.228381 
1 1 1    2   35   24 o   23.600   0.9181   5.6187   0.4330   5.4809   0.6198   5.7501   0.6051   23.313   1.3293   23.888   1.2666 -0.5747986 1.836121 
1 1 1    2   35   25 o   6.2850   1.8537   0.1043   0.3895   0.0002   0.5753   0.1924   0.5293   6.1235   2.6248   6.4464   2.6182 -0.3229456 3.707387 
1 1 1    2   35   26 o   7.0460   1.7651   0.2743   0.3623   0.8666   0.5207  -0.2815   0.5044   9.0511   2.6856   5.0410   2.2911 4.010147 3.530107 
1 1 1    2   35   27 o   18.081   1.0064   3.3164   0.3633   3.1661   0.5213   3.4583   0.5065   17.674   1.4747   18.489   1.3698 -0.8145084 2.012756 
1 1 1    2   35   28 o   12.592   1.4018   1.6561   0.3434   1.8257   0.4837   1.4836   0.4877   13.360   1.8101   11.824   2.1410 1.536533 2.803630 
1 1 1    2   35   29 o   11.273   1.4495   1.3404   0.3182   1.1718   0.4532   1.5044   0.4470   10.439   2.2355   12.108   1.8457 -1.669413 2.899015 
1 1 1    2   35   30 o   5.5744   1.6139   0.0679   0.3035  -0.2278   0.4390   0.3385   0.4201   4.7205   2.1434   6.4283   2.4133 -1.707790 3.227727 
1 1 1    2   35   31 o   17.304   0.8697   3.0371   0.3008   2.9891   0.4299   3.0831   0.4212   17.166   1.2520   17.443   1.2074 -0.2765160 1.739355 
1 1 1    2   35   32 o   4.8991   1.4831  -0.0775   0.2773  -0.3947   0.4022   0.2096   0.3827   4.0902   1.9200   5.7081   2.2609 -1.617924 2.966189 
1 1 1    2   35   33 o   16.448   0.8603   2.7234   0.2813   3.0409   0.4270   2.4799   0.3739   17.281   1.2355   15.614   1.1974 1.666767 1.720538 
1 1 1    2   35   34 o   16.035   0.8983   2.6102   0.2838   2.7223   0.4448   2.5333   0.3686   16.297   1.3647   15.772   1.1686 0.5242758 1.796689 
1 1 1    2   35   35 o   12.737   1.1369   1.6983   0.2739   1.6348   0.4647   1.7320   0.3390   12.473   1.8627   13.000   1.3039 -0.5266895 2.273757 
1 1 1    2   35   36 o   6.7871   1.5568   0.4918   0.2408   0.5006   0.3552   0.4842   0.3276   6.8520   2.2470   6.7222   2.1553 0.1297522 3.113572 
1 1 1    2   35   37 o   18.780   0.5917   3.5664   0.2220   3.7663   0.3216   3.3843   0.3069   19.283   0.8339   18.277   0.8396 1.005585 1.183328 
1 1 1    2   35   38 o   4.6230   1.3939   0.0418   0.2276   0.1121   0.2956  -0.0607   0.3567   4.7352   1.9455   4.5109   1.9966 0.2242565 2.787722 
1 1 1    2   35   39 o   6.4550   1.3280   0.4660   0.1837   0.3834   0.2662   0.5411   0.2539   5.9552   1.9452   6.9548   1.8085 -0.9996152 2.656061 
1 1 1    2   35   40 o   7.5734   1.1609   0.6538   0.1758   0.4148   0.2570   0.8639   0.2409   6.0842   1.9035   9.0626   1.3294 -2.978343 2.321734 
1 1 1    2   35   41 o   8.4603   1.1355   0.7946   0.1845   0.7708   0.2497   0.8233   0.2739   8.3429   1.5544   8.5778   1.6556 -0.2348843 2.270916 
1 1 1    2   35   42 o   11.625   0.7503   1.4042   0.1741   1.2938   0.2381   1.5311   0.2551   11.132   1.0693   12.118   1.0527 -0.9858007 1.500572 
1 1 1    2   35   43 o   9.2643   0.9465   0.9152   0.1740   0.7806   0.2328   1.0857   0.2621   8.4846   1.3718   10.044   1.3045 -1.559410 1.893077 
1 1 1    2   35   44 o   5.7816   1.0809   0.3850   0.1292   0.4911   0.1867   0.2872   0.1791   6.5521   1.4621   5.0112   1.5923 1.540870 2.161793 
1 1 1    2   35   45 o   5.9841   1.0170   0.4160   0.1204   0.3848   0.1741   0.4445   0.1666   5.7331   1.5006   6.2350   1.3730 -0.5018578 2.033979 
1 1 1    2   35   46 o   3.5439   1.0551   0.0634   0.1240   0.0550   0.1565   0.0774   0.2031   3.3338   1.3963   3.7541   1.5822 -0.4202583 2.110204 
1 1 1    2   35   47 o   4.4247   1.0125   0.2191   0.1053   0.1415   0.1431   0.3109   0.1556   3.7554   1.4087   5.0939   1.4547 -1.338517 2.025024 
1 1 1    2   35   48 o   2.6948   0.8612  -0.0339   0.0988  -0.0262   0.1337  -0.0431   0.1468   2.6694   1.1994   2.7202   1.2362 -0.5078506E-01 1.722408 
1 1 1    2   35   49 o   4.6234   0.9051   0.2650   0.0886   0.3172   0.1207   0.2040   0.1306   5.1609   1.1922   4.0858   1.3622 1.075045 1.810206 
1 1 1    2   35   50 o   2.6889   0.8293   0.0178   0.0843   0.0319   0.1146   0.0012   0.1243   2.7297   1.1710   2.6480   1.1746 0.8172154E-01 1.658550 
1 1 1    2   35   51 o   4.9703   0.7851   0.2921   0.0760   0.2767   0.1037   0.3100   0.1116   4.8341   1.0977   5.1066   1.1228 -0.2725120 1.570239 
1 1 1    2   35   52 o   5.9834   0.5690   0.3774   0.0669   0.3389   0.0853   0.4386   0.1076   5.6230   0.7589   6.3439   0.8480 -0.7208567 1.138003 
1 1 1    2   35   53 o   6.8245   0.4387   0.4894   0.0593   0.4980   0.0789   0.4782   0.0897   6.9175   0.5706   6.7315   0.6664 0.1859899 0.8773304 
1 1 1    2   35   54 o   2.2940   0.7071   0.0011   0.0624   0.0328   0.0815  -0.0440   0.0971   2.4365   1.0130   2.1516   0.9869 0.2848978 1.414275 
1 1 1    2   35   55 f   2.9197   0.7645   0.0811   0.0599   0.1235   0.0910   0.0487   0.0796   3.2941   1.1367   2.5452   1.0228 0.7489085 1.529084 
1 1 1    2   35   56 o   5.5332   0.4186   0.3142   0.0458   0.2581   0.0609   0.3873   0.0695   4.9657   0.6133   6.1007   0.5700 -1.134985 0.8372192 
1 1 1    2   35   57 o   2.6160   0.6752   0.0666   0.0459   0.0541   0.0617   0.0821   0.0688   2.4417   0.9232   2.7903   0.9854 -0.3485727 1.350319 
1 1 1    2   35   58 o   2.5799   0.6730   0.0640   0.0464   0.0801   0.0648   0.0471   0.0664   2.7492   0.9579   2.4107   0.9457 0.3385763 1.346080 
1 1 1    2   35   59 o   2.2101   0.6167   0.0290   0.0425   0.0652   0.0597  -0.0080   0.0604   2.5497   0.9165   1.8704   0.8255 0.6792901 1.233446 
1 1 1    2   36    0 o   8.9846   3.0229   1.2109   0.8700   1.2109   0.8700   1.2109   0.8700   8.9846   4.2750   8.9846   4.2750 0.000000 0.000000 
1 1 1    2   36    1 o   75.671   0.6486   57.372   0.9816   56.980   1.3828   57.770   1.3938   75.411   0.9168   75.932   0.9178 -0.5211487 1.297271 
1 1 1    2   36    2 o   57.353   0.7454   32.971   0.8432   33.033   1.3060   32.926   1.1041   57.387   1.1379   57.318   0.9632 0.6893539E-01 1.490806 
1 1 1    2   36    3 o   44.265   0.7782   19.591   0.6876   18.746   0.9370   20.578   1.0122   43.236   1.0836   45.295   1.1174 -2.059303 1.556478 
1 1 1    2   36    4 o   15.069   1.9570   2.3803   0.5681   2.2856   0.7911   2.4812   0.8163   14.750   2.7833   15.387   2.7519 -0.6366568 3.914040 
1 1 1    2   36    5 o   43.478   0.8324   18.984   0.7223   19.228   0.9937   18.710   1.0518   43.780   1.1349   43.176   1.2181 0.6040306 1.664831 
1 1 1    2   36    6 o   66.814   0.7042   44.723   0.9368   44.439   1.2643   45.068   1.3949   66.587   0.9494   67.041   1.0404 -0.4545441 1.408431 
1 1 1    2   36    7 o   65.862   0.6854   43.499   0.9025   44.169   1.2652   42.804   1.2877   66.382   0.9530   65.343   0.9854 1.038841 1.370813 
1 1 1    2   36    8 o   32.582   0.9938   10.684   0.6465   10.921   0.8948   10.426   0.9352   32.966   1.3572   32.198   1.4522 0.7679863 1.987700 
1 1 1    2   36    9 o   28.550   1.0254   8.1944   0.5853   8.0753   0.8152   8.3212   0.8409   28.337   1.4384   28.762   1.4618 -0.4255562 2.050815 
1 1 1    2   36   10 o   14.887   1.8195   2.2910   0.5300   2.4224   0.7547   2.1631   0.7446   15.435   2.4448   14.340   2.6954 1.095124 3.638978 
1 1 1    2   36   11 o   16.044   1.6819   2.6173   0.5394   2.6542   0.7540   2.5786   0.7720   16.165   2.3322   15.923   2.4241 0.2416191 3.363829 
1 1 1    2   36   12 o   30.656   0.9224   9.4390   0.5649   8.8176   0.7885   10.094   0.8097   29.617   1.3311   31.695   1.2773 -2.077900 1.844828 
1 1 1    2   36   13 o   59.934   0.6076   36.003   0.7283   35.706   1.0303   36.299   1.0298   59.687   0.8631   60.182   0.8556 -0.4952431 1.215266 
1 1 1    2   36   14 o   7.0822   2.0706   0.0156   0.5162  -0.6205   0.7740   0.5252   0.6928   5.9409   2.7494   8.2234   3.0969 -2.282462 4.141212 
1 1 1    2   36   15 o   21.200   1.1953   4.5429   0.5058   4.4210   0.7334   4.6535   0.6984   20.921   1.7528   21.479   1.6257 -0.5580997 2.390633 
1 1 1    2   36   16 o   63.946   0.6067   40.983   0.7756   41.377   1.1177   40.617   1.0770   64.240   0.8699   63.652   0.8460 0.5881233 1.213489 
1 1 1    2   36   17 o   35.676   0.7695   12.770   0.5487   13.396   0.7912   12.189   0.7616   36.518   1.0833   34.834   1.0932 1.684708 1.539058 
1 1 1    2   36   18 o   37.997   0.7225   14.511   0.5486   14.149   0.7845   14.857   0.7676   37.529   1.0451   38.464   0.9977 -0.9352455 1.444936 
1 1 1    2   36   19 o   29.160   0.8231   8.5706   0.4791   9.0655   0.6726   8.0607   0.6828   30.023   1.1201   28.297   1.2064 1.725658 1.646196 
1 1 1    2   36   20 o   8.7224   1.9894   0.7227   0.4209   0.3041   0.5914   1.1524   0.5992   7.0835   2.8090   10.361   2.8177 -3.277945 3.978716 
1 1 1    2   36   21 o   19.576   1.0644   3.8766   0.4167   3.8552   0.5853   3.8986   0.5933   19.522   1.4992   19.629   1.5113 -0.1076927 2.128713 
1 1 1    2   36   22 o   20.673   0.9981   4.3206   0.4124   4.3057   0.5732   4.3366   0.5938   20.640   1.3887   20.707   1.4339 -0.6684875E-01 1.996101 
1 1 1    2   36   23 o   46.123   0.5603   21.353   0.5169   21.199   0.7283   21.511   0.7337   45.954   0.7924   46.291   0.7925 -0.3367195 1.120649 
1 1 1    2   36   24 o   7.0470   1.8649   0.4080   0.3546   0.3704   0.4973   0.4468   0.5058   6.8862   2.6150   7.2078   2.6595 -0.3216314 3.729835 
1 1 1    2   36   25 o   6.8365   1.8262   0.3707   0.3415   0.4374   0.5015   0.3130   0.4664   7.1421   2.6456   6.5308   2.5180 0.6112823 3.652324 
1 1 1    2   36   26 o   20.857   0.8110   4.3971   0.3382   4.3295   0.4826   4.4622   0.4739   20.696   1.1660   21.018   1.1275 -0.3221741 1.621970 
1 1 1    2   36   27 o   14.677   1.0652   2.1958   0.3099   2.5988   0.4480   1.8263   0.4290   15.986   1.4013   13.367   1.6047 2.619368 2.130425 
1 1 1    2   36   28 o   14.121   1.1202   2.0411   0.3163   1.9938   0.4463   2.0888   0.4484   13.954   1.5992   14.289   1.5692 -0.3347311 2.240497 
1 1 1    2   36   29 o   25.915   0.6419   6.7885   0.3310   6.6151   0.4897   6.9344   0.4492   25.597   0.9565   26.232   0.8562 -0.6352062 1.283734 
1 1 1    2   36   30 o   13.813   1.0727   2.0169   0.2864   1.4960   0.4168   2.4833   0.3943   12.016   1.7342   15.610   1.2631 -3.593614 2.145475 
1 1 1    2   36   31 o   26.810   0.5816   7.2509   0.3102   7.2676   0.4628   7.2373   0.4181   26.826   0.8626   26.794   0.7803 0.3194237E-01 1.163120 
1 1 1    2   36   32 o   7.0038   1.6112   0.4744   0.2684   0.7678   0.4097   0.2539   0.3552   8.3060   2.3569   5.7017   2.1976 2.604381 3.222485 
1 1 1    2   36   33 o   5.2996   1.5145   0.1654   0.2481   0.1223   0.3691   0.2009   0.3350   5.2344   2.1652   5.3648   2.1183 -0.1304221 3.029085 
1 1 1    2   36   34 f   5.4191   1.4860   0.2298   0.2293   0.2136   0.3442   0.2427   0.3075   5.4379   2.1471   5.4003   2.0548 0.3757429E-01 2.971914 
1 1 1    2   36   35 o   16.360   0.6561   2.7247   0.2139   2.4411   0.3001   3.0176   0.3050   15.481   0.9694   17.238   0.8845 -1.757550 1.312282 
1 1 1    2   36   36 o   4.3763   1.2867   0.0750   0.1869   0.0337   0.2665   0.1150   0.2621   4.2201   1.7970   4.5325   1.8420 -0.3123913 2.573380 
1 1 1    2   36   37 o   13.078   0.7834   1.8054   0.1985   1.9649   0.2586   1.5769   0.3096   13.857   0.9332   12.299   1.2585 1.557378 1.566744 
1 1 1    2   36   38 o   22.213   0.4256   4.9764   0.1856   5.0593   0.2927   4.9206   0.2401   22.344   0.6550   22.081   0.5437 0.2630234 0.8512054 
1 1 1    2   36   39 o   9.1383   0.8871   0.8941   0.1588   0.7953   0.2411   0.9698   0.2110   8.6283   1.3972   9.6483   1.0935 -1.019961 1.774217 
1 1 1    2   36   40 o   12.307   0.5938   1.5642   0.1454   1.4726   0.2124   1.6452   0.1995   11.946   0.8888   12.669   0.7875 -0.7229376 1.187514 
1 1 1    2   36   41 o   6.0102   1.1247   0.4134   0.1387   0.5104   0.2035   0.3294   0.1895   6.6661   1.5538   5.3544   1.6267 1.311617 2.249487 
1 1 1    2   36   42 o   8.7938   0.7728   0.8194   0.1357   0.7810   0.1853   0.8638   0.1992   8.5783   1.0802   9.0094   1.1055 -0.4311066 1.545617 
1 1 1    2   36   43 o   10.106   0.6202   1.0635   0.1244   1.1023   0.1892   1.0339   0.1651   10.244   0.9233   9.9682   0.8282 0.2762175 1.240307 
1 1 1    2   36   44 o   6.1051   1.0624   0.4401   0.1305   0.3378   0.1802   0.5530   0.1893   5.3073   1.5810   6.9029   1.4196 -1.595534 2.124855 
1 1 1    2   36   45 o   7.4705   0.7906   0.6122   0.1177   0.6491   0.1643   0.5734   0.1688   7.7334   1.0623   7.2076   1.1711 0.5258346 1.581110 
1 1 1    2   36   46 o   6.8770   0.8325   0.5362   0.1105   0.5276   0.1454   0.5480   0.1701   6.9236   1.0502   6.8304   1.2921 0.9312868E-01 1.665024 
1 1 1    2   36   47 o   6.4578   0.7852   0.4800   0.0983   0.5045   0.1339   0.4513   0.1449   6.7474   0.9920   6.1682   1.2176 0.5792780 1.570497 
1 1 1    2   36   48 o   3.3576   0.9312   0.1165   0.0910   0.1159   0.1281   0.1170   0.1293   3.3514   1.3139   3.3639   1.3198 -0.1249528E-01 1.862327 
1 1 1    2   36   49 o   6.1955   0.6256   0.4170   0.0771   0.3678   0.1035   0.4783   0.1156   5.7830   0.8948   6.6079   0.8745 -0.8249173 1.251122 
1 1 1    2   36   50 o   2.9553   0.8260   0.0794   0.0721   0.0818   0.0982   0.0765   0.1061   2.9507   1.1518   2.9598   1.1843 -0.9046793E-02 1.652017 
1 1 1    2   36   51 o   2.3234   0.7259  -0.0062   0.0666  -0.0297   0.0935   0.0180   0.0949   2.1795   0.9895   2.4673   1.0622 -0.2878497 1.451710 
1 1 1    2   36   52 o   3.4911   0.7427   0.1378   0.0574   0.0961   0.0772   0.1893   0.0858   2.9761   1.0450   4.0061   1.0557 -1.029975 1.485455 
1 1 1    2   36   53 o   3.6550   0.6595   0.1430   0.0534   0.0559   0.0711   0.2557   0.0809   2.5361   0.9823   4.7740   0.8803 -2.237905 1.318987 
1 1 1    2   36   54 o   2.6782   0.6787   0.0676   0.0496   0.1120   0.0680   0.0171   0.0726   3.1374   0.9783   2.2190   0.9410 0.9183843 1.357399 
1 1 1    2   36   55 o   2.8151   0.6829   0.0854   0.0464   0.0861   0.0649   0.0846   0.0664   2.8215   0.9607   2.8087   0.9708 0.1274633E-01 1.365775 
1 1 1    2   36   56 o   3.3698   0.6019   0.1298   0.0412   0.1569   0.0568   0.0997   0.0598   3.7608   0.7813   2.9787   0.9159 0.7820873 1.203832 
1 1 1    2   36   57 o   2.6250   0.6121   0.0718   0.0388   0.1009   0.0549   0.0429   0.0547   2.9958   0.8673   2.2542   0.8641 0.7415993 1.224251 
1 1 1    2   36   58 o   1.8459   0.5801  -0.0208   0.0447   0.0140   0.0616  -0.0597   0.0651   2.0575   0.8693   1.6344   0.7685 0.4230925 1.160289 
1 1 1    2   37    0 o   40.968   0.7177   16.842   0.8305   16.842   0.8305   16.842   0.8305   40.968   1.0150   40.968   1.0150 0.000000 0.000000 
1 1 1    2   37    1 o   28.546   0.9664   8.2146   0.5500   8.4676   0.7557   7.9297   0.8020   29.022   1.3020   28.070   1.4285 0.9520550 1.932844 
1 1 1    2   37    2 o   38.342   0.7493   14.748   0.5745   15.171   0.8199   14.340   0.8052   38.882   1.0544   37.801   1.0650 1.081146 1.498623 
1 1 1    2   37    3 o   56.247   0.6782   31.789   0.7597   31.037   1.1203   32.430   1.0336   55.621   1.0071   56.873   0.9087 -1.251297 1.356495 
1 1 1    2   37    4 o   13.528   1.8757   1.9582   0.4923   2.5885   0.6903   1.3058   0.7023   15.970   2.1613   11.087   3.0662 4.882546 3.751385 
1 1 1    2   37    5 o   65.964   0.5935   43.556   0.7823   42.297   1.0798   44.948   1.1349   64.963   0.8311   66.965   0.8474 -2.001953 1.186922 
1 1 1    2   37    6 o   26.841   0.9530   7.2610   0.5106   7.7048   0.7173   6.8051   0.7270   27.680   1.2956   26.002   1.3980 1.678204 1.906024 
1 1 1    2   37    7 o   11.238   2.0780   1.3612   0.4778   1.6074   0.6528   1.0773   0.7012   12.290   2.7277   10.186   3.1357 2.103516 4.156062 
1 1 1    2   37    8 o   18.755   1.2652   3.5573   0.4745   3.4780   0.6686   3.6378   0.6735   18.543   1.8029   18.967   1.7755 -0.4244099 2.530353 
1 1 1    2   37    9 o   17.606   1.3714   3.1338   0.4822   3.3409   0.7037   2.9505   0.6620   18.152   1.9384   17.059   1.9404 1.093546 2.742789 
1 1 1    2   37   10 o   18.094   1.4078   3.3303   0.5082   3.4274   0.7013   3.2230   0.7375   18.383   1.9075   17.805   2.0711 0.5787792 2.815662 
1 1 1    2   37   11 o   11.535   2.0722   1.4105   0.4879   1.0096   0.6688   1.8667   0.7134   9.8541   3.0682   13.216   2.7861 -3.362218 4.144402 
1 1 1    2   37   12 o   31.890   0.8440   10.229   0.5374   10.161   0.7383   10.305   0.7839   31.783   1.1614   31.996   1.2250 -0.2130661 1.688029 
1 1 1    2   37   13 o   24.996   0.9655   6.2822   0.4818   5.8022   0.6624   6.8214   0.7021   23.982   1.3810   26.009   1.3497 -2.026283 1.931024 
1 1 1    2   37   14 o   16.516   1.3471   2.7737   0.4448   2.8619   0.6380   2.6904   0.6206   16.771   1.9019   16.260   1.9083 0.5112438 2.694252 
1 1 1    2   37   15 o   8.6618   2.0124   0.7354   0.4140   0.4740   0.5839   0.9996   0.5871   7.6213   2.8484   9.7024   2.8436 -2.081125 4.024874 
1 1 1    2   37   16 o   17.711   1.1830   3.1855   0.4187   3.3022   0.5882   3.0656   0.5961   18.047   1.6295   17.375   1.7154 0.6716003 2.365981 
1 1 1    2   37   17 o   27.097   0.7835   7.3953   0.4243   7.4861   0.5920   7.2993   0.6086   27.272   1.0853   26.922   1.1302 0.3498745 1.566929 
1 1 1    2   37   18 o   20.253   0.9505   4.1474   0.3849   4.2577   0.5432   4.0361   0.5455   20.527   1.3231   19.979   1.3651 0.5481529 1.901078 
1 1 1    2   37   19 o   14.090   1.3020   2.0387   0.3634   1.7088   0.5113   2.3753   0.5164   12.910   1.9804   15.271   1.6909 -2.361861 2.604058 
1 1 1    2   37   20 o   23.686   0.8321   5.6489   0.3934   5.9202   0.5783   5.4151   0.5368   24.211   1.1942   23.162   1.1589 1.049133 1.664110 
1 1 1    2   37   21 o   13.742   1.3636   1.9333   0.3559   2.6197   0.5383   1.4003   0.4744   16.017   1.6804   11.467   2.1479 4.550010 2.727120 
1 1 1    2   37   22 o   6.5715   1.7542   0.2632   0.3370   0.6193   0.4868  -0.0648   0.4670   7.8315   2.6303   5.3116   2.3217 2.519894 3.508356 
1 1 1    2   37   23 f   30.899   0.6320   9.6200   0.3902   9.4246   0.5615   9.8024   0.5425   30.590   0.9179   31.208   0.8691 -0.6187401 1.264046 
1 1 1    2   37   24 o   13.223   1.3150   1.7835   0.3454   1.9825   0.5275   1.6342   0.4569   13.851   1.9043   12.595   1.8139 1.256691 2.629929 
1 1 1    2   37   25 o   20.376   0.8798   4.1813   0.3542   4.4363   0.5517   4.0025   0.4620   20.880   1.3210   19.872   1.1625 1.008373 1.759698 
1 1 1    2   37   26 o   12.832   1.1948   1.6984   0.3065   1.7575   0.4396   1.6425   0.4276   13.050   1.6844   12.614   1.6950 0.4366989 2.389574 
1 1 1    2   37   27 o   25.514   0.6689   6.5842   0.3402   6.5712   0.5015   6.5952   0.4630   25.479   0.9842   25.549   0.9060 -0.6989670E-01 1.337747 
1 1 1    2   37   28 o   8.0614   1.7489   0.7122   0.3081   0.6782   0.4194   0.7520   0.4542   7.8725   2.4253   8.2503   2.5203 -0.3777747 3.497753 
1 1 1    2   37   29 o   9.1645   1.5602   0.9346   0.2837   0.8207   0.4026   1.0469   0.3998   8.5785   2.2991   9.7504   2.1096 -1.171892 3.120301 
1 1 1    2   37   30 o   12.889   0.9633   1.7124   0.2481   1.7977   0.3503   1.6265   0.3513   13.222   1.3248   12.557   1.3989 0.6652117 1.926625 
1 1 1    2   37   31 o   20.249   0.6142   4.1565   0.2487   4.2017   0.3492   4.1100   0.3542   20.364   0.8575   20.134   0.8795 0.2303638 1.228358 
1 1 1    2   37   32 o   9.3028   1.1204   0.9205   0.2039   0.8912   0.2910   0.9488   0.2858   9.0730   1.6657   9.5326   1.4989 -0.4595661 2.240792 
1 1 1    2   37   33 o   5.1602   1.3960   0.2228   0.2003   0.2114   0.3026   0.2317   0.2671   5.1893   2.0225   5.1312   1.9249 0.5811024E-01 2.792059 
1 1 1    2   37   34 o   3.4044   1.1141  -0.2360   0.1858  -0.4362   0.2629  -0.0361   0.2627   2.8929   1.4094   3.9159   1.7259 -1.023057 2.228291 
1 1 1    2   37   35 o   3.8711   1.1972  -0.0212   0.1776  -0.0872   0.2505   0.0454   0.2518   3.6256   1.6347   4.1165   1.7496 -0.4909027 2.394445 
1 1 1    2   37   36 o   8.6976   1.1388   0.8519   0.1887   0.9353   0.2472   0.7355   0.2920   9.4041   1.3142   7.9911   1.8602 1.413057 2.277607 
1 1 1    2   37   37 o   5.9958   1.2310   0.4116   0.1557   0.4207   0.2317   0.4041   0.2103   6.0458   1.7911   5.9458   1.6892 0.1000476 2.462031 
1 1 1    2   37   38 o   4.2692   1.1994   0.1418   0.1545   0.0782   0.2363   0.1891   0.2041   4.0727   1.7112   4.4658   1.6811 -0.3930769 2.398810 
1 1 1    2   37   39 o   9.9322   0.7062   1.0340   0.1401   0.9651   0.1956   1.1066   0.2007   9.5824   1.0207   10.282   0.9761 -0.6997099 1.412328 
1 1 1    2   37   40 o   9.1216   0.7124   0.8782   0.1299   0.8873   0.1868   0.8697   0.1807   9.1613   1.0197   9.0818   0.9951 0.7949257E-01 1.424762 
1 1 1    2   37   41 f   4.6385   1.1254   0.2444   0.1263   0.2663   0.1685   0.2163   0.1907   4.7957   1.5467   4.4812   1.6353 0.3145213 2.250890 
1 1 1    2   37   42 o   2.9265   0.9284  -0.0492   0.1145  -0.1196   0.1586   0.0274   0.1655   2.6009   1.2182   3.2520   1.4013 -0.6510773 1.856776 
1 1 1    2   37   43 o   3.0197   0.9198   0.0006   0.1044  -0.0829   0.1437   0.0942   0.1521   2.5610   1.1849   3.4785   1.4073 -0.9174559 1.839674 
1 1 1    2   37   44 o   3.3931   0.9629   0.0958   0.1017   0.0423   0.1527   0.1384   0.1362   3.1479   1.3509   3.6383   1.3725 -0.4903936 1.925816 
1 1 1    2   37   45 o   2.2256   0.7497  -0.1272   0.0915  -0.1513   0.1223  -0.0965   0.1379   2.0573   0.9926   2.3938   1.1238 -0.3365095 1.499394 
1 1 1    2   37   46 o   5.1970   0.8518   0.3265   0.0870   0.2794   0.1194   0.3797   0.1270   4.7596   1.2417   5.6345   1.1663 -0.8749065 1.703524 
1 1 1    2   37   47 o   2.5901   0.8087  -0.0022   0.0841   0.0431   0.1120  -0.0610   0.1275   2.7759   1.1727   2.4043   1.1139 0.3716111 1.617387 
1 1 1    2   37   48 o   2.7713   0.8127   0.0521   0.0733   0.0649   0.0940   0.0322   0.1171   2.7915   1.1159   2.7511   1.1819 0.4046774E-01 1.625439 
1 1 1    2   37   49 o   3.2668   0.8013   0.1094   0.0707   0.1902   0.0984   0.0234   0.1015   3.9695   1.1646   2.5642   1.1010 1.405285 1.602640 
1 1 1    2   37   50 o   5.8413   0.5400   0.3650   0.0630   0.3828   0.0926   0.3497   0.0859   5.9674   0.7757   5.7152   0.7516 0.2522068 1.080068 
1 1 1    2   37   51 o   2.3783   0.7065   0.0256   0.0569   0.0157   0.0779   0.0370   0.0832   2.2711   0.9694   2.4855   1.0281 -0.2143619 1.413019 
1 1 1    2   37   52 o   3.3809   0.7006   0.1308   0.0504   0.1144   0.0684   0.1503   0.0746   3.1668   0.9801   3.5951   1.0013 -0.4283030 1.401131 
1 1 1    2   37   53 o   4.2195   0.5709   0.1873   0.0466   0.1385   0.0601   0.2612   0.0739   3.4978   0.8629   4.9412   0.7478 -1.443334 1.141895 
1 1 1    2   37   54 o   2.2363   0.6488   0.0287   0.0465   0.0231   0.0661   0.0342   0.0655   2.1916   0.9120   2.2809   0.9230 -0.8923244E-01 1.297542 
1 1 1    2   37   55 o   3.6791   0.5496   0.1477   0.0401   0.1081   0.0551   0.1924   0.0584   3.0953   0.8594   4.2630   0.6854 -1.167743 1.099266 
1 1 1    2   37   56 o   1.8825   0.5712   0.0010   0.0397   0.0241   0.0534  -0.0278   0.0596   2.0413   0.8306   1.7237   0.7845 0.3175387 1.142472 
1 1 1    2   38    0 o   33.198   0.7438   11.083   0.6969   11.083   0.6969   11.083   0.6969   33.198   1.0519   33.198   1.0519 0.000000 0.000000 
1 1 1    2   38    1 o   24.186   0.9508   5.9048   0.4596   6.0436   0.6436   5.7603   0.6566   24.481   1.3144   23.891   1.3742 0.5899620 1.901620 
1 1 1    2   38    2 o   56.933   0.5906   32.590   0.6705   33.522   0.9214   31.540   0.9775   57.808   0.7970   56.057   0.8719 1.751423 1.181254 
1 1 1    2   38    3 o   23.769   0.9567   5.7091   0.4528   6.3907   0.6455   5.0491   0.6353   25.178   1.2819   22.360   1.4205 2.818724 1.913446 
1 1 1    2   38    4 o   30.952   0.8315   9.6893   0.5050   9.4165   0.7892   9.8784   0.6570   30.560   1.2913   31.345   1.0481 -0.7844505 1.663086 
1 1 1    2   38    5 o   7.0114   1.9514   0.2837   0.4094   0.0756   0.5767   0.4951   0.5813   6.3360   2.6682   7.6869   2.8482 -1.350887 3.902766 
1 1 1    2   38    6 o   33.511   0.7073   11.279   0.4739   11.650   0.6810   10.931   0.6598   34.045   1.0001   32.978   1.0004 1.066738 1.414579 
1 1 1    2   38    7 o   18.668   1.1175   3.5444   0.4148   3.9576   0.5849   3.1262   0.5884   19.782   1.4785   17.553   1.6761 2.228308 2.235013 
1 1 1    2   38    8 o   15.866   1.2719   2.5659   0.4025   2.7636   0.5670   2.3651   0.5715   16.495   1.7187   15.237   1.8755 1.257881 2.543879 
1 1 1    2   38    9 o   27.632   0.7781   7.6836   0.4297   8.0894   0.6136   7.2929   0.6020   28.351   1.0821   26.913   1.1185 1.437813 1.556255 
1 1 1    2   38   10 o   34.644   0.6401   12.059   0.4435   12.018   0.6301   12.099   0.6243   34.585   0.9110   34.704   0.8994 -0.1184196 1.280151 
1 1 1    2   38   11 o   20.618   0.9633   4.2978   0.3972   4.3482   0.5618   4.2474   0.5616   20.740   1.3545   20.495   1.3700 0.2442284 1.926524 
1 1 1    2   38   12 o   21.030   0.9371   4.4708   0.3941   4.3482   0.5550   4.5955   0.5596   20.737   1.3381   21.323   1.3123 -0.5861683 1.874212 
1 1 1    2   38   13 o   29.056   0.7217   8.5128   0.4187   8.2272   0.6034   8.7781   0.5815   28.578   1.0557   29.534   0.9845 -0.9553566 1.443472 
1 1 1    2   38   14 o   16.060   1.2518   2.6263   0.4012   2.3988   0.5512   2.8826   0.5850   15.317   1.7993   16.802   1.7408 -1.485463 2.503562 
1 1 1    2   38   15 o   11.054   1.8105   1.3179   0.3930   1.1197   0.5362   1.5479   0.5776   10.140   2.6243   11.968   2.4949 -1.828149 3.620957 
1 1 1    2   38   16 o   7.7679   1.8527   0.5455   0.3751   0.9509   0.5164   0.0924   0.5459   9.3627   2.6425   6.1732   2.5976 3.189434 3.705465 
1 1 1    2   38   17 o   8.1573   1.9631   0.6362   0.3829   0.4601   0.5019   0.8817   0.5925   7.2144   2.6506   9.1002   2.8965 -1.885842 3.926267 
1 1 1    2   38   18 o   22.303   0.7949   5.0247   0.3542   5.3445   0.5071   4.7200   0.4950   23.000   1.1024   21.606   1.1455 1.394333 1.589845 
1 1 1    2   38   19 o   19.930   0.8500   4.0198   0.3386   4.2020   0.4867   3.8487   0.4715   20.369   1.1946   19.491   1.2096 0.8780289 1.700085 
1 1 1    2   38   20 o   30.438   0.6496   9.3446   0.3951   9.2145   0.5690   9.4658   0.5490   30.227   0.9411   30.649   0.8956 -0.4216557 1.299186 
1 1 1    2   38   21 f   12.281   1.2572   1.5604   0.3082   1.5088   0.4455   1.6077   0.4268   12.071   1.8452   12.491   1.7082 -0.4201317 2.514475 
1 1 1    2   38   22 o   11.532   1.3340   1.4114   0.2984   1.2837   0.4340   1.5259   0.4109   10.909   2.0644   12.155   1.6901 -1.245857 2.668007 
1 1 1    2   38   23 o   18.717   0.8836   3.5813   0.3275   2.9711   0.4568   4.2265   0.4697   17.045   1.3401   20.389   1.1520 -3.343479 1.767179 
1 1 1    2   38   24 o   19.848   0.7570   4.0143   0.2994   3.7784   0.4338   4.2287   0.4137   19.274   1.1255   20.423   1.0127 -1.148911 1.514057 
1 1 1    2   38   25 o   21.216   0.7131   4.5924   0.3007   4.2648   0.4404   4.8784   0.4115   20.482   1.0750   21.949   0.9374 -1.466764 1.426283 
1 1 1    2   38   26 o   24.756   0.5690   6.1786   0.2815   6.4442   0.4094   5.9407   0.3876   25.257   0.8105   24.254   0.7989 1.003252 1.138063 
1 1 1    2   38   27 o   23.959   0.5705   5.8230   0.2720   5.5856   0.4007   6.0259   0.3703   23.489   0.8529   24.429   0.7580 -0.9395523 1.141030 
1 1 1    2   38   28 o   8.8516   1.3771   0.8724   0.2377   0.7390   0.3404   0.9994   0.3321   8.1227   2.0849   9.5804   1.7996 -1.457632 2.754208 
1 1 1    2   38   29 o   7.8433   1.4118   0.6873   0.2220   0.7242   0.3222   0.6540   0.3063   8.0390   2.0077   7.6475   1.9853 0.3915195 2.823559 
1 1 1    2   38   30 o   20.709   0.5576   4.3449   0.2301   4.3854   0.3412   4.3111   0.3115   20.785   0.8208   20.632   0.7549 0.1530952 1.115157 
1 1 1    2   38   31 o   12.275   0.8411   1.5645   0.2060   1.5237   0.2998   1.6010   0.2834   12.105   1.2383   12.445   1.1387 -0.3401871 1.682278 
1 1 1    2   38   32 o   6.2977   1.4196   0.4388   0.1995   0.5209   0.3095   0.3804   0.2610   6.7237   2.0861   5.8717   1.9259 0.8519621 2.839204 
1 1 1    2   38   33 o   14.430   0.6508   2.1559   0.1862   2.4191   0.2597   1.8777   0.2671   15.373   0.8448   13.486   0.9902 1.887122 1.301621 
1 1 1    2   38   34 o   5.0414   1.2975   0.2578   0.1704   0.2902   0.2366   0.2230   0.2455   5.2168   1.8293   4.8660   1.8404 0.3508582 2.594906 
1 1 1    2   38   35 o   5.4578   1.3072   0.3429   0.1814   0.4544   0.2217   0.1170   0.3154   6.2516   1.7198   4.6640   1.9691 1.587605 2.614448 
1 1 1    2   38   36 o   4.3880   1.1626   0.1436   0.1501  -0.0232   0.2073   0.3273   0.2175   3.4368   1.5215   5.3392   1.7582 -1.902474 2.325127 
1 1 1    2   38   37 o   9.9928   0.7424   1.0658   0.1468   0.9435   0.2140   1.1745   0.2018   9.3980   1.1388   10.588   0.9528 -1.189672 1.484789 
1 1 1    2   38   38 o   3.4783   1.0409   0.0317   0.1283  -0.0566   0.1789   0.1252   0.1842   3.0355   1.3744   3.9210   1.5636 -0.8855391 2.081764 
1 1 1    2   38   39 o   4.1418   1.0689   0.1763   0.1191   0.0977   0.1778   0.2401   0.1604   3.7078   1.5136   4.5758   1.5097 -0.8680847 2.137795 
1 1 1    2   38   40 o   5.1769   1.0577   0.3215   0.1153   0.3244   0.1545   0.3178   0.1732   5.2261   1.4350   5.1276   1.5544 0.9847927E-01 2.115470 
1 1 1    2   38   41 f   10.091   0.4755   1.0575   0.0959   1.0719   0.1335   1.0420   0.1378   10.171   0.6564   10.011   0.6882 0.1603632 0.9510489 
1 1 1    2   38   42 o   2.8085   0.8675  -0.0055   0.0947  -0.0756   0.1302   0.0732   0.1379   2.4154   1.1216   3.2016   1.3238 -0.7862551 1.735099 
1 1 1    2   38   43 o   5.3228   0.8162   0.3365   0.0844   0.3324   0.1194   0.3407   0.1194   5.2842   1.1615   5.3615   1.1470 -0.7730007E-01 1.632370 
1 1 1    2   38   44 o   3.0112   0.8574   0.0767   0.0801   0.0500   0.1139   0.1027   0.1126   2.8337   1.1892   3.1888   1.2356 -0.3551366 1.714867 
1 1 1    2   38   45 o   5.7016   0.6627   0.3604   0.0733   0.3020   0.0989   0.4316   0.1092   5.1229   1.0006   6.2804   0.8692 -1.157468 1.325400 
1 1 1    2   38   46 o   5.1113   0.6795   0.2919   0.0679   0.2524   0.0912   0.3408   0.1015   4.6670   1.0062   5.5555   0.9134 -0.8885880 1.358967 
1 1 1    2   38   47 o   2.4501   0.7469   0.0117   0.0668  -0.0145   0.0899   0.0438   0.0997   2.2191   0.9907   2.6811   1.1180 -0.4620330 1.493789 
1 1 1    2   38   48 o   3.5186   0.7454   0.1451   0.0598   0.1959   0.0818   0.0868   0.0876   4.1014   1.0037   2.9358   1.1023 1.165684 1.490772 
1 1 1    2   38   49 o   4.3974   0.6832   0.2247   0.0586   0.2573   0.0809   0.1887   0.0849   4.7909   0.8766   4.0040   1.0483 0.7869124 1.366480 
1 1 1    2   38   50 o   2.5771   0.7079   0.0204   0.0597  -0.0664   0.0805   0.1265   0.0890   1.8330   0.8602   3.3213   1.1246 -1.488274 1.415856 
1 1 1    2   38   51 o   2.5245   0.7200   0.0462   0.0562   0.0580   0.0783   0.0337   0.0806   2.6139   1.0265   2.4352   1.0099 0.1786792 1.439979 
1 1 1    2   38   52 o   2.2665   0.6713   0.0208   0.0521  -0.0080   0.0774   0.0447   0.0704   2.1055   0.9312   2.4275   0.9673 -0.3220708 1.342657 
1 1 1    2   38   53 o   3.7287   0.5859   0.1561   0.0424   0.1579   0.0569   0.1537   0.0635   3.7746   0.7799   3.6829   0.8745 0.9167123E-01 1.171766 
1 1 1    2   38   54 o   3.8891   0.5014   0.1643   0.0379   0.1823   0.0526   0.1449   0.0547   4.1670   0.6311   3.6111   0.7793 0.5559511 1.002750 
1 1 1    2   39    0 o   14.388   1.3042   2.1942   0.5167   2.1942   0.5167   2.1942   0.5167   14.388   1.8445   14.388   1.8445 0.000000 0.000000 
1 1 1    2   39    1 o   43.537   0.5590   19.052   0.4863   19.473   0.6788   18.609   0.6971   44.036   0.7708   43.038   0.8098 0.9974899 1.117993 
1 1 1    2   39    2 o   15.775   1.2142   2.5383   0.3829   2.4620   0.5308   2.6210   0.5528   15.530   1.7089   16.021   1.7252 -0.4905529 2.428312 
1 1 1    2   39    3 o   15.979   1.1612   2.6040   0.3709   2.6709   0.5217   2.5355   0.5275   16.193   1.6109   15.765   1.6730 0.4272461 2.322495 
1 1 1    2   39    4 o   20.636   0.9148   4.3114   0.3774   4.4314   0.5333   4.1909   0.5342   20.928   1.2742   20.345   1.3129 0.5831852 1.829551 
1 1 1    2   39    5 o   38.663   0.6287   15.066   0.4802   14.835   0.7360   15.238   0.6336   38.386   0.9587   38.941   0.8135 -0.5551720 1.257384 
1 1 1    2   39    6 o   9.0967   1.8316   0.8932   0.3493   0.8592   0.4943   0.9270   0.4936   8.9397   2.6059   9.2537   2.5744 -0.3140202 3.663112 
1 1 1    2   39    7 o   7.9741   1.8443   0.6348   0.3453   0.4401   0.4787   0.8461   0.4987   7.0692   2.5896   8.8790   2.6267 -1.809848 3.688575 
1 1 1    2   39    8 o   11.514   1.6265   1.4198   0.3610   1.3265   0.4948   1.5260   0.5279   11.099   2.3061   11.930   2.2945 -0.8316355 3.253063 
1 1 1    2   39    9 o   22.183   0.8124   4.9723   0.3604   5.0887   0.5125   4.8583   0.5068   22.441   1.1418   21.924   1.1559 0.5167732 1.624767 
1 1 1    2   39   10 o   38.012   0.5553   14.524   0.4222   14.593   0.5946   14.453   0.5995   38.105   0.7802   37.919   0.7905 0.1856308 1.110696 
1 1 1    2   39   11 o   21.868   0.7928   4.8310   0.3460   4.4087   0.4827   5.2771   0.4961   20.879   1.1559   22.858   1.0853 -1.979061 1.585523 
1 1 1    2   39   12 o   16.342   1.0160   2.7192   0.3321   2.7097   0.4706   2.7287   0.4685   16.312   1.4426   16.372   1.4310 -0.5930710E-01 2.031942 
1 1 1    2   39   13 o   20.480   0.8203   4.2466   0.3346   4.2417   0.4958   4.2508   0.4535   20.458   1.2119   20.503   1.1060 -0.4479027E-01 1.640672 
1 1 1    2   39   14 o   21.054   0.7782   4.4907   0.3270   4.1829   0.4636   4.7956   0.4614   20.325   1.1405   21.782   1.0591 -1.456408 1.556435 
1 1 1    2   39   15 o   19.935   0.8233   4.0326   0.3279   3.8584   0.4665   4.2025   0.4609   19.501   1.1962   20.368   1.1315 -0.8664074 1.646554 
1 1 1    2   39   16 o   20.291   0.8271   4.1742   0.3354   4.3957   0.4828   3.9675   0.4663   20.814   1.1598   19.769   1.1794 1.044527 1.654103 
1 1 1    2   39   17 o   13.943   1.1402   2.0095   0.3121   2.5164   0.4517   1.5466   0.4317   15.673   1.4411   12.214   1.7672 3.459201 2.280310 
1 1 1    2   39   18 o   14.476   1.2615   2.1791   0.3652   2.1245   0.5121   2.2357   0.5209   14.289   1.7920   14.663   1.7761 -0.3741369 2.523082 
1 1 1    2   39   19 o   15.982   1.2050   2.6794   0.3805   2.8880   0.5144   2.4273   0.5655   16.732   1.5372   15.233   1.8561 1.498950 2.409990 
1 1 1    2   39   20 o   7.0469   1.8352   0.4598   0.3476   0.6121   0.4742   0.2830   0.5110   7.6252   2.5961   6.4685   2.5947 1.156645 3.670437 
1 1 1    2   39   21 o   7.9144   1.8344   0.5639   0.3625   0.1524   0.4752   1.1369   0.5607   5.8796   2.4459   9.9492   2.7346 -4.069685 3.668885 
1 1 1    2   39   22 o   5.0141   1.4820   0.0675   0.2527   0.2034   0.3591  -0.0659   0.3558   5.4935   2.1855   4.5347   2.0022 0.9588108 2.964032 
1 1 1    2   39   23 o   14.933   0.8305   2.2810   0.2478   2.1347   0.3457   2.4356   0.3553   14.434   1.1976   15.432   1.1511 -0.9979153 1.661073 
1 1 1    2   39   24 o   5.6289   1.4806   0.2691   0.2286   0.4033   0.3247   0.1372   0.3219   6.2540   2.1479   5.0038   2.0386 1.250184 2.961298 
1 1 1    2   39   25 o   22.736   0.5414   5.2217   0.2455   5.3284   0.3623   5.1310   0.3339   22.942   0.7895   22.529   0.7411 0.4127560 1.082828 
1 1 1    2   39   26 o   13.665   0.7759   1.9146   0.2120   1.9869   0.3034   1.8457   0.2963   13.919   1.0898   13.410   1.1048 0.5083961 1.551845 
1 1 1    2   39   27 o   7.7647   1.2790   0.6737   0.1951   0.6574   0.2761   0.6900   0.2758   7.6625   1.8252   7.8668   1.7921 -0.2042589 2.557917 
1 1 1    2   39   28 o   8.3144   1.1506   0.7631   0.1866   0.8838   0.2588   0.6326   0.2692   9.1492   1.4144   7.4796   1.8151 1.669603 2.301111 
1 1 1    2   39   29 o   16.198   0.5759   2.6776   0.1866   2.6721   0.2627   2.6833   0.2650   16.182   0.8117   16.214   0.8171 -0.3192139E-01 1.151763 
1 1 1    2   39   30 o   5.3874   1.2995   0.3134   0.1684   0.2940   0.2410   0.3319   0.2353   5.2763   1.8467   5.4985   1.8287 -0.2221346 2.598952 
1 1 1    2   39   31 o   4.2421   1.2210   0.1163   0.1625   0.0770   0.2491   0.1453   0.2144   4.1814   1.7569   4.3028   1.6960 -0.1214652 2.441993 
1 1 1    2   39   32 o   11.810   0.6470   1.4434   0.1526   1.4595   0.2218   1.4289   0.2104   11.864   0.9347   11.756   0.8948 0.1075735 1.293965 
1 1 1    2   39   33 o   9.2007   0.7945   0.9045   0.1438   0.7279   0.2034   1.0811   0.2034   8.2408   1.2343   10.161   1.0009 -1.919863 1.589063 
1 1 1    2   39   34 o   7.8986   1.0190   0.7023   0.1548   0.7157   0.2031   0.6839   0.2390   8.1361   1.2484   7.6610   1.6108 0.4750586 2.037920 
1 1 1    2   39   35 o   4.6985   1.1344   0.2348   0.1319   0.3490   0.1956   0.1396   0.1787   5.4187   1.6537   3.9784   1.5533 1.440315 2.268837 
1 1 1    2   39   36 o   3.7061   1.0558   0.1018   0.1218   0.0558   0.1786   0.1418   0.1667   3.5029   1.4804   3.9094   1.5057 -0.4065394 2.111552 
1 1 1    2   39   37 o   4.3744   1.0410   0.1997   0.1147   0.3295   0.1686   0.0879   0.1565   5.2462   1.5195   3.5026   1.4233 1.743635 2.082012 
1 1 1    2   39   38 o   3.3648   0.9869   0.0719   0.1092   0.0589   0.1588   0.0836   0.1504   3.3240   1.3999   3.4055   1.3914 -0.8154821E-01 1.973720 
1 1 1    2   39   39 o   4.9637   0.9992   0.3010   0.1040   0.2743   0.1432   0.3308   0.1512   4.7376   1.4087   5.1898   1.4174 -0.4521832 1.998402 
1 1 1    2   39   40 o   2.6597   0.8433  -0.0170   0.0929  -0.0268   0.1270  -0.0058   0.1362   2.5699   1.1609   2.7495   1.2235 -0.1796389 1.686580 
1 1 1    2   39   41 o   8.2615   0.5693   0.7112   0.0922   0.6041   0.1172   0.8853   0.1494   7.4918   0.7823   9.0313   0.8274 -1.539523 1.138639 
1 1 1    2   39   42 o   3.1712   0.8839   0.0976   0.0822   0.0936   0.1131   0.1021   0.1198   3.1238   1.2316   3.2187   1.2680 -0.9491372E-01 1.767714 
1 1 1    2   39   43 o   2.2386   0.7293  -0.0639   0.0773  -0.1246   0.1085  -0.0013   0.1102   1.9707   0.9468   2.5066   1.1096 -0.5358796 1.458652 
1 1 1    2   39   44 o   2.7572   0.7767   0.0379   0.0737   0.1279   0.0976  -0.0817   0.1125   3.3481   1.1746   2.1662   1.0166 1.181960 1.553423 
1 1 1    2   39   45 o   3.3630   0.8226   0.1298   0.0675   0.1255   0.0983   0.1337   0.0929   3.3284   1.1778   3.3977   1.1488 -0.6929708E-01 1.645289 
1 1 1    2   39   46 o   2.8264   0.7663   0.0758   0.0608   0.0738   0.0836   0.0780   0.0886   2.7924   1.0687   2.8605   1.0985 -0.6808138E-01 1.532571 
1 1 1    2   39   47 f   2.2487   0.6907   0.0059   0.0576   0.0013   0.0790   0.0112   0.0842   2.1863   0.9553   2.3111   0.9978 -0.1248569 1.381429 
1 1 1    2   39   48 o   4.8170   0.5767   0.2493   0.0529   0.1722   0.0701   0.3510   0.0805   3.8826   0.9165   5.7513   0.7002 -1.868648 1.153316 
1 1 1    2   39   49 o   3.5071   0.7011   0.1425   0.0515   0.1558   0.0732   0.1294   0.0724   3.6661   0.9796   3.3481   1.0034 0.3179734 1.402260 
1 1 1    2   39   50 o   2.0373   0.6233  -0.0062   0.0484  -0.0444   0.0677   0.0340   0.0693   1.7544   0.8123   2.3202   0.9458 -0.5658455 1.246697 
1 1 1    2   39   51 o   2.4948   0.6715   0.0551   0.0466   0.0418   0.0647   0.0694   0.0671   2.3445   0.9295   2.6450   0.9694 -0.3005354 1.343009 
1 1 1    2   39   52 o   3.2500   0.5829   0.0958   0.0441   0.0133   0.0564   0.2261   0.0709   1.9823   0.8345   4.5177   0.8141 -2.535378 1.165874 
1 1 1    2   40    0 o   2.7907   1.4078  -0.5200   0.4486  -0.5200   0.4486  -0.5200   0.4486   2.7907   1.9909   2.7907   1.9909 0.000000 0.000000 
1 1 1    2   40    1 o   18.772   0.9041   3.5799   0.3393   3.5526   0.4718   3.6091   0.4882   18.702   1.2614   18.842   1.2954 -0.1400948 1.808120 
1 1 1    2   40    2 o   16.020   1.0373   2.6207   0.3304   3.0110   0.4761   2.2583   0.4588   17.189   1.3850   14.852   1.5445 2.336587 2.074542 
1 1 1    2   40    3 o   8.5383   1.7885   0.7928   0.3276   0.8453   0.4595   0.7385   0.4673   8.7910   2.4965   8.2856   2.5616 0.5054293 3.576909 
1 1 1    2   40    4 f   23.376   0.7058   5.5199   0.3300   5.6028   0.4675   5.4376   0.4658   23.552   0.9926   23.199   1.0038 0.3523369 1.411685 
1 1 1    2   40    5 o   6.3866   1.6789   0.2973   0.3037   0.5770   0.4320   0.0240   0.4270   7.4740   2.4778   5.2992   2.2661 2.174843 3.357772 
1 1 1    2   40    6 o   22.465   0.7707   5.0989   0.3454   5.2791   0.5095   4.9455   0.4699   22.825   1.1162   22.105   1.0630 0.7192879 1.541330 
1 1 1    2   40    7 o   18.981   0.8242   3.6554   0.3126   3.4312   0.4376   3.8889   0.4466   18.381   1.1904   19.581   1.1404 -1.199850 1.648461 
1 1 1    2   40    8 o   21.448   0.7308   4.6564   0.3135   4.6402   0.4451   4.6723   0.4415   21.410   1.0395   21.487   1.0274 -0.7696342E-01 1.461567 
1 1 1    2   40    9 o   4.7542   1.5236  -0.2317   0.3106  -0.3645   0.4130  -0.0587   0.4713   4.2118   1.9714   5.2966   2.3236 -1.084765 3.047192 
1 1 1    2   40   10 o   12.813   1.1813   1.7015   0.3020   1.5941   0.4311   1.8049   0.4232   12.397   1.7388   13.228   1.5995 -0.8307371 2.362586 
1 1 1    2   40   11 f   31.084   0.5534   9.7365   0.3440   9.9281   0.4893   9.5492   0.4837   31.387   0.7794   30.780   0.7857 0.6067028 1.106762 
1 1 1    2   40   12 o   8.0271   1.6947   0.7067   0.2929   0.7497   0.4200   0.6660   0.4086   8.2414   2.4019   7.8129   2.3915 0.4285107 3.389444 
1 1 1    2   40   13 o   17.881   0.8510   3.2594   0.3043   3.1862   0.4250   3.3363   0.4357   17.676   1.2024   18.087   1.2046 -0.4111404 1.701963 
1 1 1    2   40   14 o   14.687   0.9880   2.2222   0.2894   2.3198   0.4007   2.1158   0.4184   15.043   1.3320   14.331   1.4597 0.7117548 1.976092 
1 1 1    2   40   15 o   6.1502   1.6496   0.2925   0.2882   0.1093   0.4028   0.4846   0.4125   5.3829   2.2463   6.9174   2.4165 -1.534507 3.299282 
1 1 1    2   40   16 o   7.2457   1.6850   0.5621   0.2825   0.5783   0.3951   0.5451   0.4042   7.3205   2.3691   7.1709   2.3968 0.1495881 3.370018 
1 1 1    2   40   17 o   5.8720   1.5846   0.2795   0.2606   0.3747   0.3763   0.1917   0.3612   6.2929   2.2968   5.4511   2.1837 0.8417692 3.169194 
1 1 1    2   40   18 o   14.393   0.8296   2.1236   0.2385   2.0185   0.3392   2.2263   0.3354   14.030   1.2090   14.756   1.1363 -0.7260818 1.659166 
1 1 1    2   40   19 o   23.920   0.5198   5.7786   0.2487   5.8337   0.3525   5.7241   0.3508   24.034   0.7333   23.806   0.7369 0.2280025 1.039554 
1 1 1    2   40   20 o   18.201   0.6140   3.3632   0.2232   3.3233   0.3233   3.3996   0.3085   18.090   0.8937   18.312   0.8422 -0.2220535 1.227992 
1 1 1    2   40   21 o   8.2685   1.2659   0.7537   0.2032   0.7325   0.2909   0.7739   0.2840   8.1374   1.8314   8.3997   1.7481 -0.2623358 2.531830 
1 1 1    2   40   22 o   16.702   0.7095   2.8638   0.2360   3.0500   0.3269   2.6611   0.3410   17.292   0.9453   16.112   1.0584 1.180309 1.419060 
1 1 1    2   40   23 o   7.6778   1.3782   0.6739   0.2136   0.7721   0.2943   0.5644   0.3106   8.3091   1.8207   7.0465   2.0694 1.262628 2.756359 
1 1 1    2   40   24 o   8.7166   1.2234   0.8453   0.2056   0.8267   0.2853   0.8654   0.2965   8.6215   1.7157   8.8118   1.7446 -0.1903563 2.446868 
1 1 1    2   40   25 o   19.058   0.5742   3.7052   0.2188   3.6418   0.3072   3.7705   0.3118   18.892   0.8132   19.224   0.8109 -0.3320637 1.148386 
1 1 1    2   40   26 o   5.2588   1.3061   0.2747   0.1783   0.1323   0.2535   0.4141   0.2508   4.4798   1.8149   6.0378   1.8788 -1.558095 2.612267 
1 1 1    2   40   27 o   7.4820   1.1540   0.6328   0.1682   0.7061   0.2402   0.5623   0.2355   7.9491   1.5664   7.0148   1.6952 0.9342966 2.308096 
1 1 1    2   40   28 f   3.9621   1.1591  -0.0129   0.1667  -0.2482   0.2301   0.2472   0.2419   2.9644   1.4133   4.9598   1.8375 -1.995369 2.318159 
1 1 1    2   40   29 o   6.8938   1.1037   0.5429   0.1485   0.5556   0.2156   0.5315   0.2048   6.9604   1.5841   6.8273   1.5372 0.1330433 2.207312 
1 1 1    2   40   30 o   7.1393   1.0369   0.5934   0.1439   0.4371   0.2165   0.7169   0.1925   6.0825   1.7094   8.1961   1.1742 -2.113631 2.073827 
1 1 1    2   40   31 o   4.8280   1.1647   0.2598   0.1353   0.2972   0.1963   0.2260   0.1869   5.0784   1.6704   4.5776   1.6236 0.5008154 2.329462 
1 1 1    2   40   32 o   4.1837   1.1271   0.1694   0.1309   0.1465   0.1918   0.1894   0.1791   4.0794   1.6055   4.2880   1.5824 -0.2085247 2.254227 
1 1 1    2   40   33 o   8.0288   0.8518   0.7026   0.1363   0.6938   0.1845   0.7131   0.2021   8.0021   1.1527   8.0556   1.2546 -0.5340576E-01 1.703695 
1 1 1    2   40   34 f   10.562   0.5542   1.1583   0.1166   1.2072   0.1741   1.1186   0.1569   10.748   0.8101   10.375   0.7564 0.3730869 1.108326 
1 1 1    2   40   35 o   5.6436   0.9598   0.3744   0.1083   0.4681   0.1569   0.2893   0.1495   6.3708   1.2768   4.9165   1.4334 1.454310 1.919543 
1 1 1    2   40   36 o   6.3236   0.8142   0.4542   0.1004   0.4163   0.1439   0.4901   0.1401   5.9687   1.2459   6.6785   1.0486 -0.7097940 1.628413 
1 1 1    2   40   37 o   2.5504   0.8266  -0.0538   0.0961  -0.0483   0.1363  -0.0592   0.1356   2.5763   1.1766   2.5244   1.1614 0.5190253E-01 1.653298 
1 1 1    2   40   38 o   3.2233   0.9126   0.0955   0.0896   0.0757   0.1260   0.1157   0.1273   3.0874   1.2695   3.3592   1.3114 -0.2717509 1.825260 
1 1 1    2   40   39 o   5.0775   0.8327   0.3126   0.0832   0.3476   0.1162   0.2758   0.1190   5.4280   1.1091   4.7270   1.2425 0.7009158 1.665452 
1 1 1    2   40   40 o   2.1846   0.7247  -0.0814   0.0806  -0.0957   0.1159  -0.0681   0.1121   2.1530   1.0161   2.2162   1.0335 -0.6320310E-01 1.449302 
1 1 1    2   40   41 o   3.8427   0.8696   0.1795   0.0754   0.1817   0.1079   0.1774   0.1054   3.8617   1.2370   3.8237   1.2224 0.3807688E-01 1.739148 
1 1 1    2   40   42 o   4.3816   0.7870   0.2302   0.0697   0.1916   0.0993   0.2678   0.0979   3.9807   1.1702   4.7825   1.0525 -0.8018689 1.573901 
1 1 1    2   40   43 f   2.3742   0.7345  -0.0007   0.0676  -0.0362   0.0970   0.0329   0.0943   2.1883   0.9973   2.5600   1.0787 -0.3716674 1.469049 
1 1 1    2   40   44 o   5.8888   0.5233   0.3712   0.0615   0.3842   0.0851   0.3569   0.0889   6.0137   0.7073   5.7639   0.7714 0.2498293 1.046531 
1 1 1    2   40   45 o   3.2086   0.7949   0.1143   0.0632   0.1004   0.0871   0.1298   0.0917   3.0595   1.1063   3.3577   1.1417 -0.2981179 1.589777 
1 1 1    2   40   46 o   5.4082   0.5190   0.3158   0.0550   0.3353   0.0724   0.2893   0.0844   5.6478   0.6414   5.1685   0.8160 0.4793310 1.037916 
1 1 1    2   40   47 o   3.2629   0.7439   0.1224   0.0554   0.1310   0.0765   0.1128   0.0803   3.3620   1.0355   3.1638   1.0684 0.1982343 1.487863 
1 1 1    2   40   48 o   2.6726   0.7011   0.0553   0.0532   0.0029   0.0715   0.1202   0.0796   2.1030   0.9138   3.2422   1.0634 -1.139201 1.402123 
1 1 1    2   40   49 o   4.4953   0.5221   0.2148   0.0456   0.1889   0.0602   0.2496   0.0700   4.1494   0.7534   4.8411   0.7229 -0.6917048 1.044119 
1 1 1    2   40   50 o   2.9836   0.6456   0.0998   0.0420   0.0957   0.0569   0.1047   0.0622   2.9227   0.8921   3.0444   0.9334 -0.1217031 1.291200 
1 1 1    2   41    0 o   27.140   0.6038   7.4264   0.4625   7.4264   0.4625   7.4264   0.4625   27.140   0.8539   27.140   0.8539 0.000000 0.000000 
1 1 1    2   41    1 o   12.800   1.0577   1.6931   0.2694   1.9108   0.3855   1.4851   0.3767   13.627   1.4144   11.973   1.5731 1.653543 2.115422 
1 1 1    2   41    2 o   15.472   0.8877   2.4487   0.2747   2.4663   0.3913   2.4316   0.3857   15.526   1.2600   15.419   1.2507 0.1069221 1.775375 
1 1 1    2   41    3 o   17.214   0.8014   3.0167   0.2756   3.0707   0.4005   2.9683   0.3798   17.354   1.1540   17.074   1.1123 0.2802010 1.602834 
1 1 1    2   41    4 o   14.262   0.9703   2.0905   0.2767   2.0699   0.3863   2.1122   0.3965   14.194   1.3609   14.331   1.3834 -0.1377802 1.940585 
1 1 1    2   41    5 o   27.351   0.5755   7.5482   0.3146   7.7403   0.4554   7.3730   0.4351   27.681   0.8226   27.022   0.8052 0.6590385 1.151098 
1 1 1    2   41    6 o   16.217   0.8540   2.6866   0.2768   2.8036   0.3970   2.5759   0.3863   16.563   1.1984   15.871   1.2169 0.6920071 1.707943 
1 1 1    2   41    7 o   5.5505   1.5339   0.2081   0.2551   0.0386   0.3738   0.3558   0.3490   4.9735   2.1234   6.1275   2.2143 -1.154019 3.067875 
1 1 1    2   41    8 o   6.4993   1.5579   0.3772   0.2670   0.7104   0.3793   0.0502   0.3759   7.9805   2.2689   5.0182   2.1354 2.962308 3.115731 
1 1 1    2   41    9 o   16.030   0.8525   2.6313   0.2733   2.6301   0.3854   2.6326   0.3877   16.027   1.2024   16.032   1.2090 -0.5472183E-02 1.705097 
1 1 1    2   41   10 o   12.654   1.0542   1.6572   0.2662   1.5115   0.3664   1.8200   0.3874   12.058   1.5193   13.251   1.4619 -1.192242 2.108421 
1 1 1    2   41   11 o   15.687   0.8809   2.5336   0.2758   2.4060   0.3958   2.6540   0.3845   15.285   1.2947   16.088   1.1950 -0.8030386 1.761888 
1 1 1    2   41   12 o   4.7038   1.4369   0.0101   0.2467  -0.0108   0.3651   0.0278   0.3348   4.7336   2.0609   4.6739   2.0029 0.5967045E-01 2.873830 
1 1 1    2   41   13 o   7.4051   1.5197   0.6011   0.2451   0.8055   0.3557   0.4164   0.3382   8.4655   2.1067   6.3447   2.1907 2.120777 3.039335 
1 1 1    2   41   14 o   7.8864   1.3888   0.6947   0.2188   0.7546   0.3073   0.6331   0.3116   8.2497   1.9002   7.5231   2.0259 0.7266102 2.777579 
1 1 1    2   41   15 o   7.1344   1.4272   0.5681   0.2135   0.5084   0.3009   0.6288   0.3030   6.7761   2.0477   7.4928   1.9886 -0.7166939 2.854402 
1 1 1    2   41   16 o   23.838   0.4889   5.7423   0.2330   5.7313   0.3348   5.7527   0.3244   23.812   0.7030   23.865   0.6797 -0.5270195E-01 0.9778323 
1 1 1    2   41   17 o   6.8125   1.3943   0.5208   0.2009   0.4990   0.2853   0.5423   0.2828   6.6804   1.9892   6.9445   1.9542 -0.2641435 2.788534 
1 1 1    2   41   18 o   7.2889   1.3134   0.5994   0.1956   0.4463   0.2747   0.7569   0.2786   6.3280   1.9656   8.2497   1.7426 -1.921711 2.626791 
1 1 1    2   41   19 o   4.4360   1.2939   0.0891   0.1888   0.1844   0.2676  -0.0052   0.2664   4.8374   1.8984   4.0346   1.7585 0.8028393 2.587734 
1 1 1    2   41   20 o   8.5293   1.1010   0.7936   0.1832   0.6959   0.2575   0.8936   0.2606   7.8822   1.6831   9.1764   1.4199 -1.294289 2.201982 
1 1 1    2   41   21 o   8.3645   1.0828   0.7624   0.1773   0.7161   0.2487   0.8102   0.2528   8.0192   1.6075   8.7098   1.4510 -0.6905785 2.165504 
1 1 1    2   41   22 o   13.045   0.6663   1.7585   0.1733   1.6138   0.2468   1.8991   0.2433   12.495   0.9875   13.594   0.8948 -1.099199 1.332611 
1 1 1    2   41   23 o   5.6379   1.2541   0.3509   0.1647   0.2137   0.2323   0.4897   0.2336   4.7612   1.7933   6.5146   1.7536 -1.753391 2.508143 
1 1 1    2   41   24 o   12.774   0.6246   1.6863   0.1592   1.5678   0.2260   1.8030   0.2243   12.312   0.9179   13.236   0.8473 -0.9240198 1.249192 
1 1 1    2   41   25 o   7.6810   1.0394   0.6613   0.1553   0.5932   0.2280   0.7202   0.2120   7.1747   1.6263   8.1873   1.2949 -1.012659 2.078852 
1 1 1    2   41   26 o   10.142   0.7641   1.0727   0.1537   1.2822   0.2310   0.9061   0.2059   11.036   1.0466   9.2471   1.1135 1.789190 1.528149 
1 1 1    2   41   27 o   6.8937   1.1554   0.5595   0.1569   0.5737   0.2163   0.5437   0.2278   7.0210   1.5789   6.7665   1.6872 0.2545362 2.310758 
1 1 1    2   41   28 o   5.2093   1.2573   0.3192   0.1590   0.3676   0.2115   0.2562   0.2411   5.5411   1.7256   4.8775   1.8290 0.6635151 2.514502 
1 1 1    2   41   29 o   10.383   0.7184   1.1379   0.1486   1.0545   0.2003   1.2402   0.2218   9.9689   1.0044   10.797   1.0273 -0.8278341 1.436756 
1 1 1    2   41   30 o   10.248   0.6154   1.1016   0.1260   1.1655   0.1798   1.0399   0.1767   10.550   0.8523   9.9462   0.8881 0.6036568 1.230893 
1 1 1    2   41   31 f   6.8255   0.9214   0.5307   0.1228   0.4682   0.1747   0.5919   0.1727   6.3092   1.4188   7.3418   1.1759 -1.032609 1.842748 
1 1 1    2   41   32 o   4.3280   1.1170   0.2128   0.1252   0.2105   0.1659   0.2157   0.1907   4.2868   1.5289   4.3692   1.6289 -0.8234215E-01 2.233965 
1 1 1    2   41   33 o   3.6896   1.0042   0.1379   0.1047   0.1188   0.1524   0.1550   0.1441   3.5857   1.4247   3.7935   1.4156 -0.2077513 2.008376 
1 1 1    2   41   34 o   3.3005   0.9457   0.0872   0.0989   0.0401   0.1399   0.1344   0.1400   3.0150   1.2934   3.5861   1.3801 -0.5710778 1.891466 
1 1 1    2   41   35 o   3.8759   0.9683   0.1708   0.0981   0.2654   0.1434   0.0877   0.1344   4.5400   1.4222   3.2118   1.3143 1.328254 1.936523 
1 1 1    2   41   36 o   3.9739   0.9361   0.1956   0.0872   0.1797   0.1223   0.2121   0.1245   3.8344   1.3182   4.1135   1.3294 -0.2790854 1.872193 
1 1 1    2   41   37 o   2.8388   0.8218   0.0297   0.0819   0.1347   0.1154  -0.0769   0.1162   3.4518   1.2706   2.2258   1.0425 1.226034 1.643561 
1 1 1    2   41   38 o   3.5217   0.8870   0.1442   0.0789   0.1547   0.1084   0.1325   0.1150   3.6105   1.2407   3.4329   1.2678 0.1776009 1.773938 
1 1 1    2   41   39 o   8.1026   0.4182   0.6815   0.0675   0.5967   0.0921   0.7795   0.0990   7.5510   0.6102   8.6541   0.5720 -1.103122 0.8363693 
1 1 1    2   41   40 o   3.8971   0.7966   0.1812   0.0685   0.1198   0.0973   0.2416   0.0965   3.2745   1.1707   4.5197   1.0805 -1.245233 1.593117 
1 1 1    2   41   41 o   3.9594   0.7819   0.1871   0.0655   0.2286   0.0925   0.1452   0.0929   4.4055   1.0608   3.5134   1.1489 0.8921249 1.563736 
1 1 1    2   41   42 o   2.2416   0.7045  -0.0111   0.0634  -0.0273   0.0883   0.0062   0.0911   2.1288   0.9645   2.3544   1.0272 -0.2256329 1.409023 
1 1 1    2   41   43 o   4.3349   0.7514   0.2195   0.0635   0.2117   0.0814   0.2316   0.1017   4.2851   0.9716   4.3848   1.1466 -0.9967899E-01 1.502856 
1 1 1    2   41   44 o   5.7226   0.4622   0.3587   0.0503   0.4526   0.0687   0.2501   0.0739   6.6175   0.5191   4.8277   0.7650 1.789823 0.9244508 
1 1 1    2   41   45 f   2.2776   0.6617   0.0283   0.0490   0.0480   0.0679   0.0070   0.0707   2.4330   0.9559   2.1221   0.9153 0.3108869 1.323439 
1 1 1    2   41   46 o   2.4350   0.6745   0.0486   0.0477   0.0479   0.0679   0.0492   0.0671   2.4324   0.9558   2.4375   0.9520 -0.5157232E-02 1.348958 
1 1 1    2   41   47 o   2.8595   0.6450   0.0875   0.0446   0.1309   0.0620   0.0409   0.0642   3.3886   0.8992   2.3304   0.9250 1.058163 1.289996 
1 1 1    2   41   48 f   2.1953   0.6230   0.0258   0.0438  -0.0112   0.0630   0.0604   0.0610   1.8870   0.8367   2.5037   0.9234 -0.6166842 1.246035 
1 1 1    2   42    0 o   5.3436   1.8519   0.4498   0.3292   0.4498   0.3292   0.4498   0.3292   5.3436   2.6190   5.3436   2.6190 0.000000 0.000000 
1 1 1    2   42    1 o   11.484   1.1132   1.4276   0.2406   1.0411   0.3418   1.8070   0.3387   9.7465   1.8210   13.222   1.2808 -3.475142 2.226310 
1 1 1    2   42    2 o   20.196   0.6290   4.1421   0.2539   4.0649   0.3508   4.2270   0.3679   20.003   0.8769   20.389   0.9021 -0.3857250 1.258093 
1 1 1    2   42    3 o   21.629   0.5940   4.7568   0.2563   5.1280   0.3610   4.3797   0.3638   22.495   0.8023   20.762   0.8762 1.732300 1.188046 
1 1 1    2   42    4 o   6.8426   1.5040   0.4958   0.2371   0.2937   0.3243   0.7281   0.3476   5.6739   2.1223   8.0112   2.1317 -2.337263 3.008018 
1 1 1    2   42    5 o   14.884   0.8106   2.2794   0.2410   2.3964   0.3406   2.1619   0.3412   15.278   1.1145   14.490   1.1773 0.7887974 1.621204 
1 1 1    2   42    6 o   24.532   0.5045   6.0897   0.2469   6.0251   0.3614   6.1463   0.3381   24.400   0.7406   24.665   0.6855 -0.2652321 1.009095 
1 1 1    2   42    7 o   12.108   0.9383   1.5240   0.2271   1.5331   0.3260   1.5154   0.3167   12.138   1.3429   12.078   1.3109 0.5938244E-01 1.876608 
1 1 1    2   42    8 o   7.7611   1.3937   0.6740   0.2206   0.8760   0.3219   0.4950   0.3030   8.8608   1.8739   6.6614   2.0634 2.199462 2.787321 
1 1 1    2   42    9 o   6.4962   1.4463   0.4632   0.2110   0.5560   0.3083   0.3815   0.2893   7.0072   2.0629   5.9852   2.0278 1.022064 2.892664 
1 1 1    2   42   10 o   10.513   0.9422   1.1560   0.1980   1.1939   0.2791   1.1175   0.2809   10.696   1.3048   10.330   1.3596 0.3665495 1.884396 
1 1 1    2   42   11 o   9.0841   1.0872   0.8915   0.1924   0.9651   0.2695   0.8149   0.2748   9.5718   1.4076   8.5965   1.6574 0.9752951 2.174438 
1 1 1    2   42   12 o   4.4323   1.3077   0.0822   0.1947   0.0126   0.2835   0.1444   0.2680   4.2124   1.8247   4.6522   1.8738 -0.4397931 2.615448 
1 1 1    2   42   13 o   10.459   0.8837   1.1485   0.1836   1.2981   0.2604   1.0005   0.2590   11.169   1.1658   9.7489   1.3284 1.420361 1.767457 
1 1 1    2   42   14 o   6.1394   1.3252   0.4259   0.1780   0.3849   0.2510   0.4675   0.2525   5.8748   1.8869   6.4040   1.8613 -0.5291719 2.650420 
1 1 1    2   42   15 o   5.5585   1.3338   0.3280   0.1796   0.2366   0.2492   0.4270   0.2592   4.9895   1.8616   6.1275   1.9106 -1.138016 2.667627 
1 1 1    2   42   16 o   15.220   0.5829   2.3663   0.1772   2.5430   0.2559   2.2036   0.2456   15.771   0.8114   14.670   0.8371 1.100491 1.165773 
1 1 1    2   42   17 o   18.434   0.4827   3.4550   0.1778   3.2884   0.2498   3.6261   0.2532   17.978   0.6948   18.890   0.6702 -0.9118366 0.9653335 
1 1 1    2   42   18 o   8.5374   1.0061   0.8029   0.1623   1.0971   0.2356   0.5376   0.2238   10.216   1.1531   6.8586   1.6492 3.357672 2.012297 
1 1 1    2   42   19 o   12.589   0.6312   1.6357   0.1586   1.7723   0.2275   1.5064   0.2213   13.111   0.8675   12.066   0.9170 1.044855 1.262316 
1 1 1    2   42   20 o   8.8745   0.8475   0.8377   0.1503   0.8812   0.2134   0.7948   0.2117   9.1159   1.1703   8.6330   1.2262 0.4828634 1.695076 
1 1 1    2   42   21 o   3.2328   1.0371  -0.0740   0.1451  -0.0703   0.2048  -0.0779   0.2056   3.2426   1.4691   3.2231   1.4643 0.1947331E-01 2.074253 
1 1 1    2   42   22 o   4.7650   1.1560   0.2441   0.1373   0.1526   0.1950   0.3340   0.1933   4.1700   1.6238   5.3600   1.6458 -1.190044 2.311993 
1 1 1    2   42   23 o   8.8805   0.7582   0.8478   0.1323   0.6919   0.1901   0.9943   0.1843   8.0211   1.1851   9.7398   0.9461 -1.718717 1.516447 
1 1 1    2   42   24 o   4.7523   1.0898   0.2399   0.1281   0.3916   0.1847   0.0995   0.1777   5.7599   1.5637   3.7446   1.5185 2.015243 2.179697 
1 1 1    2   42   25 o   8.0669   0.7873   0.6936   0.1264   0.7983   0.1883   0.6077   0.1704   8.6274   1.0912   7.5064   1.1352 1.121039 1.574599 
1 1 1    2   42   26 o   8.3479   0.7227   0.7412   0.1199   0.8611   0.1748   0.6348   0.1647   9.0089   0.9702   7.6868   1.0714 1.322131 1.445404 
1 1 1    2   42   27 o   2.7315   0.8934  -0.0940   0.1155  -0.0741   0.1636  -0.1138   0.1630   2.8040   1.2840   2.6589   1.2425 0.1451263 1.786735 
1 1 1    2   42   28 o   7.0626   0.8685   0.5622   0.1182   0.6991   0.1719   0.4395   0.1628   8.0138   1.0724   6.1114   1.3664 1.902451 1.736935 
1 1 1    2   42   29 o   2.6704   0.8614  -0.0641   0.1041  -0.1258   0.1477  -0.0033   0.1466   2.4387   1.1499   2.9022   1.2829 -0.4634774 1.722804 
1 1 1    2   42   30 o   3.0823   0.9225  -0.0024   0.1075  -0.1439   0.1486   0.1532   0.1558   2.3723   1.1321   3.7924   1.4569 -1.420025 1.845029 
1 1 1    2   42   31 o   6.0892   0.8897   0.4411   0.1046   0.3838   0.1412   0.5108   0.1557   5.6229   1.2831   6.5556   1.2329 -0.9326887 1.779383 
1 1 1    2   42   32 o   3.4302   0.9464   0.1172   0.0966   0.0574   0.1361   0.1779   0.1371   3.0319   1.2875   3.8286   1.3876 -0.7966542 1.892891 
1 1 1    2   42   33 o   5.0985   0.9024   0.3272   0.0927   0.3735   0.1261   0.2729   0.1366   5.5855   1.1671   4.6114   1.3768 0.9741158 1.804898 
1 1 1    2   42   34 o   2.6782   0.8413  -0.0040   0.0899   0.0369   0.1365  -0.0352   0.1194   2.9238   1.2663   2.4325   1.1081 0.4912562 1.682626 
1 1 1    2   42   35 f   3.2327   0.8499   0.0966   0.0800   0.0057   0.1140   0.1848   0.1123   2.5797   1.1370   3.8857   1.2635 -1.306013 1.699722 
1 1 1    2   42   36 o   5.2270   0.7156   0.3142   0.0720   0.3275   0.1057   0.3027   0.0984   5.3200   1.0299   5.1339   0.9938 0.1860170 1.431216 
1 1 1    2   42   37 o   4.1054   0.8211   0.1992   0.0711   0.1539   0.0951   0.2566   0.1070   3.6009   1.1622   4.6099   1.1603 -1.009040 1.642224 
1 1 1    2   42   38 o   5.9828   0.5196   0.3830   0.0612   0.3043   0.0851   0.4674   0.0881   5.3082   0.8014   6.6574   0.6618 -1.349224 1.039287 
1 1 1    2   42   39 o   4.1164   0.7537   0.2011   0.0638   0.2507   0.0902   0.1513   0.0904   4.6567   0.9971   3.5761   1.1305 1.080589 1.507394 
1 1 1    2   42   40 o   2.7185   0.7514   0.0645   0.0594   0.0769   0.0845   0.0524   0.0836   2.8266   1.0765   2.6105   1.0486 0.2160602 1.502800 
1 1 1    2   42   41 o   2.4454   0.6805   0.0202   0.0554  -0.0601   0.0775   0.1043   0.0793   1.8203   0.8524   3.0705   1.0610 -1.250136 1.361027 
1 1 1    2   42   42 o   3.0671   0.6999   0.1051   0.0519   0.1456   0.0698   0.0550   0.0776   3.5520   0.9594   2.5821   1.0194 0.9698684 1.399897 
1 1 1    2   42   43 o   2.2750   0.6573   0.0283   0.0486   0.0535   0.0669   0.0003   0.0706   2.4777   0.9542   2.0723   0.9041 0.4054418 1.314502 
1 1 1    2   42   44 o   2.2946   0.6251   0.0321   0.0448   0.0815   0.0613  -0.0244   0.0656   2.7517   0.9333   1.8375   0.8319 0.9142027 1.250245 
1 1 1    2   42   45 f   2.4741   0.6352   0.0601   0.0407   0.0645   0.0560   0.0550   0.0592   2.5172   0.8891   2.4311   0.9073 0.8618569E-01 1.270312 
1 1 1    2   42   46 o   2.4553   0.5993   0.0548   0.0382   0.0174   0.0523   0.0975   0.0558   1.9622   0.8133   2.9484   0.8805 -0.9862264 1.198636 
1 1 1    2   43    0 o   4.1362   1.6466   0.2656   0.2892   0.2656   0.2892   0.2656   0.2892   4.1362   2.3287   4.1362   2.3287 0.000000 0.000000 
1 1 1    2   43    1 o   10.936   0.9963   1.2694   0.2173   1.4100   0.3164   1.1439   0.2989   11.525   1.3727   10.348   1.4444 1.176353 1.992635 
1 1 1    2   43    2 o   10.870   1.0540   1.2803   0.2223   1.2076   0.3532   1.3280   0.2860   10.513   1.6798   11.228   1.2736 -0.7158794 2.108002 
1 1 1    2   43    3 o   18.979   0.5870   3.6756   0.2219   3.7745   0.3309   3.5947   0.2991   19.194   0.8621   18.764   0.7970 0.4299259 1.174084 
1 1 1    2   43    4 o   5.4552   1.4190   0.3022   0.2030   0.2947   0.3054   0.3081   0.2718   5.4689   2.0568   5.4416   1.9554 0.2729702E-01 2.837960 
1 1 1    2   43    5 o   9.6131   1.1450   1.0165   0.2142   0.8910   0.2978   1.1509   0.3083   8.8803   1.7390   10.346   1.4899 -1.465622 2.289940 
1 1 1    2   43    6 o   17.659   0.5482   3.1819   0.1933   3.1620   0.2656   3.2044   0.2818   17.610   0.7542   17.709   0.7958 -0.9841537E-01 1.096405 
1 1 1    2   43    7 o   4.8088   1.3131   0.2007   0.1791   0.1622   0.2468   0.2435   0.2604   4.5733   1.8142   5.0442   1.8988 -0.4709210 2.626189 
1 1 1    2   43    8 o   4.9090   1.3298   0.2198   0.1822   0.2289   0.2737   0.2126   0.2441   5.0077   1.9293   4.8103   1.8307 0.1974101 2.659594 
1 1 1    2   43    9 o   11.937   0.7503   1.4922   0.1781   1.6314   0.2479   1.3440   0.2559   12.546   0.9881   11.327   1.1294 1.219387 1.500657 
1 1 1    2   43   10 o   11.727   0.7548   1.4440   0.1757   1.6073   0.2456   1.2728   0.2515   12.446   0.9868   11.008   1.1424 1.438199 1.509600 
1 1 1    2   43   11 o   16.978   0.4993   2.9405   0.1695   3.0090   0.2399   2.8722   0.2395   17.179   0.6983   16.777   0.7137 0.4021206 0.9985011 
1 1 1    2   43   12 o   8.9238   0.9240   0.8532   0.1648   0.8588   0.2377   0.8479   0.2287   8.9419   1.3293   8.9058   1.2837 0.3609276E-01 1.847998 
1 1 1    2   43   13 o   7.2105   1.0970   0.5921   0.1535   0.6021   0.2149   0.5817   0.2192   7.2887   1.5237   7.1323   1.5786 0.1563697 2.193956 
1 1 1    2   43   14 o   6.7261   1.1239   0.5226   0.1492   0.4720   0.2117   0.5724   0.2102   6.3667   1.6498   7.0854   1.5266 -0.7186413 2.247769 
1 1 1    2   43   15 o   16.155   0.4758   2.6640   0.1535   2.6184   0.2112   2.7151   0.2236   16.015   0.6593   16.295   0.6861 -0.2793407 0.9515123 
1 1 1    2   43   16 o   4.5949   1.1212   0.1928   0.1415  -0.0017   0.2007   0.3854   0.1997   3.4589   1.5168   5.7309   1.6516 -2.272050 2.242403 
1 1 1    2   43   17 o   14.471   0.4814   2.1423   0.1392   2.2647   0.2007   2.0289   0.1932   14.872   0.6748   14.070   0.6866 0.8012362 0.9627096 
1 1 1    2   43   18 o   9.4000   0.7229   0.9345   0.1359   0.9094   0.1908   0.9604   0.1935   9.2681   1.0296   9.5318   1.0152 -0.2637768 1.445880 
1 1 1    2   43   19 o   10.642   0.6113   1.1816   0.1301   1.1748   0.1812   1.1888   0.1868   10.616   0.8534   10.668   0.8755 -0.5177116E-01 1.222647 
1 1 1    2   43   20 o   3.4276   1.0227   0.0368   0.1235  -0.0474   0.1751   0.1201   0.1742   3.0292   1.3662   3.8261   1.5224 -0.7968640 2.045480 
1 1 1    2   43   21 o   7.6521   0.8185   0.6456   0.1208   0.5454   0.1713   0.7446   0.1704   6.9488   1.2807   8.3555   1.0196 -1.406689 1.636995 
1 1 1    2   43   22 o   5.4351   0.9893   0.3453   0.1180   0.1629   0.1658   0.5321   0.1678   4.0206   1.5150   6.8495   1.2726 -2.828868 1.978573 
1 1 1    2   43   23 o   12.204   0.4716   1.5381   0.1150   1.6061   0.1630   1.4706   0.1624   12.481   0.6529   11.927   0.6806 0.5537977 0.9431235 
1 1 1    2   43   24 o   6.7691   0.8163   0.5119   0.1084   0.4986   0.1518   0.5258   0.1548   6.6250   1.1884   6.9133   1.1195 -0.2882371 1.632681 
1 1 1    2   43   25 o   4.1860   1.0380   0.2050   0.1080   0.1795   0.1586   0.2270   0.1475   4.0175   1.4878   4.3545   1.4478 -0.3369718 2.075932 
1 1 1    2   43   26 o   9.6193   0.5126   0.9735   0.0985   0.9596   0.1418   0.9866   0.1370   9.5407   0.7431   9.6979   0.7063 -0.1572580 1.025211 
1 1 1    2   43   27 f   3.7054   0.9822   0.1424   0.1001   0.2200   0.1511   0.0817   0.1337   4.2108   1.4634   3.2001   1.3104 1.010641 1.964325 
1 1 1    2   43   28 o   2.6076   0.8334  -0.0423   0.0968   0.0425   0.1321  -0.1406   0.1423   2.9299   1.2568   2.2853   1.0947 0.6446257 1.666745 
1 1 1    2   43   29 o   9.1656   0.4732   0.8873   0.0867   0.9198   0.1226   0.8548   0.1226   9.3430   0.6560   8.9881   0.6823 0.3548946 0.9464852 
1 1 1    2   43   30 o   6.8470   0.6968   0.5519   0.0872   0.6492   0.1143   0.4166   0.1348   7.8000   0.7328   5.8940   1.1854 1.905963 1.393588 
1 1 1    2   43   31 f   2.5320   0.7898   0.0032   0.0780   0.0046   0.1100   0.0017   0.1107   2.5365   1.1175   2.5276   1.1164 0.8862019E-02 1.579589 
1 1 1    2   43   32 o   3.2956   0.8459   0.1200   0.0727   0.0976   0.1038   0.1416   0.1018   3.1072   1.1903   3.4840   1.2021 -0.3767586 1.691742 
1 1 1    2   43   33 o   3.8212   0.7941   0.1742   0.0728   0.0651   0.1079   0.2652   0.0986   2.8899   1.1795   4.7526   1.0636 -1.862688 1.588206 
1 1 1    2   43   34 f   2.6789   0.7953   0.0366   0.0729   0.0044   0.1022   0.0700   0.1040   2.4592   1.0803   2.8985   1.1674 -0.4392688 1.590539 
1 1 1    2   43   35 o   3.3887   0.8275   0.1277   0.0700   0.0822   0.0969   0.1776   0.1014   2.9461   1.1453   3.8313   1.1948 -0.8851945 1.655095 
1 1 1    2   43   36 o   2.5382   0.7714   0.0197   0.0715   0.0481   0.0941  -0.0191   0.1099   2.6653   1.0967   2.4111   1.0851 0.2542331 1.542806 
1 1 1    2   43   37 o   5.2653   0.5894   0.3058   0.0602   0.3209   0.0819   0.2880   0.0888   5.4768   0.7473   5.0538   0.9115 0.4230080 1.178734 
1 1 1    2   43   38 o   2.0935   0.6667  -0.0332   0.0607  -0.0809   0.0864   0.0131   0.0852   1.8531   0.8756   2.3340   1.0055 -0.4808587 1.333317 
1 1 1    2   43   39 o   2.7333   0.7343   0.0709   0.0555   0.0723   0.0781   0.0695   0.0788   2.7446   1.0382   2.7220   1.0386 0.2256894E-01 1.468543 
1 1 1    2   43   40 o   1.7086   0.5680  -0.0618   0.0497  -0.0514   0.0700  -0.0723   0.0707   1.7534   0.8174   1.6638   0.7889 0.8961785E-01 1.135959 
1 1 1    2   43   41 o   3.8029   0.5881   0.1623   0.0435   0.1734   0.0612   0.1510   0.0619   3.9499   0.8027   3.6560   0.8598 0.2938929 1.176282 
1 1 1    2   43   42 o   1.6499   0.5425  -0.0541   0.0441  -0.0884   0.0611  -0.0168   0.0638   1.4400   0.6962   1.8599   0.8322 -0.4199257 1.084969 
1 1 1    2   43   43 o   2.2538   0.6188   0.0405   0.0399   0.0331   0.0547   0.0490   0.0584   2.1508   0.8541   2.3568   0.8957 -0.2059693 1.237645 
1 1 1    2   44    0 o   8.6802   1.1747   0.8687   0.2585   0.8687   0.2585   0.8687   0.2585   8.6802   1.6613   8.6802   1.6613 0.000000 0.000000 
1 1 1    2   44    1 o   16.267   0.5305   2.7115   0.1724   2.5739   0.2367   2.8667   0.2515   15.830   0.7477   16.704   0.7528 -0.8731365 1.061012 
1 1 1    2   44    2 o   10.093   0.8480   1.0890   0.1711   1.1349   0.2464   1.0463   0.2378   10.300   1.1961   9.8865   1.2025 0.4139071 1.696009 
1 1 1    2   44    3 o   7.2075   1.0869   0.5984   0.1521   0.5334   0.2170   0.6612   0.2133   6.7605   1.6230   7.6545   1.4462 -0.8940001 2.173865 
1 1 1    2   44    4 o   14.196   0.5473   2.0751   0.1554   2.0292   0.2191   2.1216   0.2204   14.035   0.7806   14.357   0.7674 -0.3228083 1.094675 
1 1 1    2   44    5 o   11.441   0.6785   1.3586   0.1546   1.2294   0.2083   1.5171   0.2308   10.839   0.9608   12.042   0.9584 -1.202858 1.357048 
1 1 1    2   44    6 o   5.1935   1.1724   0.3012   0.1458   0.4420   0.2064   0.1608   0.2060   6.1232   1.6485   4.2639   1.6675 1.859272 2.344795 
1 1 1    2   44    7 o   3.6435   1.0985   0.0368   0.1427  -0.0235   0.1998   0.0997   0.2040   3.3573   1.4892   3.9296   1.6154 -0.5723159 2.197077 
1 1 1    2   44    8 o   11.791   0.6175   1.4465   0.1453   1.3316   0.2034   1.5664   0.2078   11.299   0.9000   12.284   0.8457 -0.9854126 1.234966 
1 1 1    2   44    9 o   7.0191   1.0989   0.6135   0.1555   0.3469   0.2428   0.7992   0.2026   5.4170   1.8574   8.6212   1.1749 -3.204185 2.197828 
1 1 1    2   44   10 o   4.6391   1.1699   0.2316   0.1392   0.1701   0.1970   0.2930   0.1967   4.2469   1.6365   5.0312   1.6721 -0.7842298 2.339703 
1 1 1    2   44   11 o   4.8216   1.2019   0.2613   0.1440   0.2658   0.2151   0.2576   0.1940   4.8666   1.7404   4.7767   1.6581 0.8985949E-01 2.403783 
1 1 1    2   44   12 o   10.013   0.7297   1.0630   0.1455   1.0344   0.1960   1.0980   0.2173   9.8869   0.9910   10.139   1.0714 -0.2521992 1.459405 
1 1 1    2   44   13 o   18.904   0.3878   3.6416   0.1464   3.6786   0.2017   3.6004   0.2127   19.017   0.5304   18.792   0.5660 0.2252007 0.7756844 
1 1 1    2   44   14 o   4.5033   1.1486   0.2205   0.1327   0.1872   0.1819   0.2586   0.1942   4.2579   1.5901   4.7486   1.6579 -0.4907713 2.297157 
1 1 1    2   44   15 o   15.758   0.4183   2.5398   0.1318   2.5326   0.1839   2.5473   0.1890   15.740   0.5840   15.776   0.5989 -0.3664684E-01 0.8365374 
1 1 1    2   44   16 o   12.805   0.4832   1.6872   0.1236   1.5740   0.1701   1.8139   0.1799   12.348   0.6886   13.262   0.6781 -0.9139099 0.9664482 
1 1 1    2   44   17 o   4.4479   1.0798   0.2199   0.1195   0.1392   0.1658   0.3073   0.1725   3.8497   1.4978   5.0462   1.5556 -1.196535 2.159510 
1 1 1    2   44   18 o   4.0457   1.0444   0.1718   0.1127   0.1071   0.1593   0.2368   0.1596   3.6038   1.4474   4.4876   1.5059 -0.8837705 2.088725 
1 1 1    2   44   19 o   5.2531   0.9654   0.3331   0.1055   0.4267   0.1473   0.2345   0.1512   6.0659   1.2565   4.4402   1.4659 1.625700 1.930712 
1 1 1    2   44   20 o   8.6978   0.5878   0.8024   0.1019   0.7144   0.1414   0.8973   0.1468   8.1821   0.8643   9.2135   0.7968 -1.031449 1.175569 
1 1 1    2   44   21 o   7.9223   0.6302   0.6763   0.0998   0.6421   0.1403   0.7112   0.1418   7.7076   0.9104   8.1370   0.8716 -0.4293413 1.260361 
1 1 1    2   44   22 o   3.0217   0.8971   0.0302   0.0981   0.1288   0.1368  -0.0741   0.1407   3.5303   1.3633   2.5130   1.1665 1.017311 1.794216 
1 1 1    2   44   23 o   9.2743   0.4962   0.9092   0.0920   0.9253   0.1309   0.8933   0.1294   9.3573   0.6996   9.1912   0.7038 0.1661110 0.9923806 
1 1 1    2   44   24 o   3.4146   0.9123   0.1174   0.0896   0.1932   0.1274   0.0430   0.1261   3.9469   1.3457   2.8823   1.2321 1.064559 1.824568 
1 1 1    2   44   25 o   3.3389   0.9316   0.1128   0.0913   0.1197   0.1354   0.1071   0.1235   3.4068   1.3464   3.2711   1.2880 0.1357028 1.863267 
1 1 1    2   44   26 o   6.3014   0.6948   0.4419   0.0872   0.4775   0.1310   0.4136   0.1168   6.5115   1.0058   6.0912   0.9589 0.4202795 1.389634 
1 1 1    2   44   27 o   4.2738   0.8720   0.2250   0.0787   0.2194   0.1115   0.2305   0.1109   4.2190   1.2404   4.3285   1.2259 -0.1095257 1.744000 
1 1 1    2   44   28 o   2.9358   0.8312   0.0621   0.0795   0.1287   0.1063  -0.0226   0.1199   3.3787   1.2221   2.4929   1.1270 0.8857877 1.662431 
1 1 1    2   44   29 o   2.9828   0.8453   0.0779   0.0767   0.0904   0.1005   0.0605   0.1187   3.0318   1.1688   2.9337   1.2214 0.9807277E-01 1.690509 
1 1 1    2   44   30 o   2.4933   0.7701   0.0074   0.0731   0.0282   0.1045  -0.0126   0.1022   2.6213   1.1210   2.3653   1.0560 0.2559774 1.540104 
1 1 1    2   44   31 o   6.8430   0.4828   0.4962   0.0655   0.4218   0.0915   0.5744   0.0939   6.2904   0.7276   7.3956   0.6347 -1.105135 0.9655746 
1 1 1    2   44   32 o   3.3059   0.8302   0.1225   0.0695   0.0998   0.0994   0.1443   0.0973   3.1065   1.1721   3.5053   1.1760 -0.3987222 1.660404 
1 1 1    2   44   33 o   2.3452   0.7071  -0.0091   0.0633  -0.0876   0.0884   0.0737   0.0907   1.8518   0.8798   2.8385   1.1072 -0.9867477 1.414241 
1 1 1    2   44   34 f   3.6400   0.7473   0.1549   0.0581   0.1272   0.0810   0.1844   0.0836   3.3194   1.0722   3.9606   1.0412 -0.6412525 1.494583 
1 1 1    2   44   35 f   2.4097   0.6847   0.0180   0.0577   0.0923   0.0775  -0.0745   0.0865   2.9394   1.0453   1.8800   0.8845 1.059439 1.369314 
1 1 1    2   44   36 o   2.7174   0.6964   0.0726   0.0499   0.0448   0.0705   0.1006   0.0706   2.4285   0.9677   3.0064   1.0019 -0.5778804 1.392875 
1 1 1    2   44   37 o   2.4974   0.6752   0.0526   0.0481   0.0785   0.0681   0.0269   0.0681   2.7482   0.9796   2.2466   0.9296 0.5016165 1.350451 
1 1 1    2   44   38 o   2.6537   0.6830   0.0704   0.0470   0.0670   0.0649   0.0742   0.0682   2.6045   0.9533   2.7030   0.9783 -0.9855485E-01 1.365984 
1 1 1    2   44   39 o   2.0893   0.6211   0.0132   0.0449   0.0363   0.0627  -0.0112   0.0644   2.2705   0.9095   1.9081   0.8461 0.3624128 1.242215 
1 1 1    2   44   40 o   1.8573   0.5925  -0.0225   0.0466  -0.0265   0.0638  -0.0178   0.0681   1.7983   0.8167   1.9163   0.8585 -0.1179533 1.184954 
1 1 1    2   44   41 o   2.9410   0.6583   0.0966   0.0434   0.1027   0.0616   0.0906   0.0612   3.0178   0.9296   2.8642   0.9324 0.1536317 1.316632 
1 1 1    2   45    0 o   5.8012   1.1948   0.4357   0.1700   0.4357   0.1700   0.4357   0.1700   5.8012   1.6896   5.8012   1.6896 0.000000 0.000000 
1 1 1    2   45    1 o   7.8123   0.7740   0.6603   0.1203   0.7326   0.1705   0.5884   0.1699   8.2725   1.0305   7.3521   1.1552 0.9204707 1.548031 
1 1 1    2   45    2 o   4.6229   1.1055   0.2468   0.1216   0.2570   0.1738   0.2370   0.1701   4.6974   1.5718   4.5484   1.5548 0.1489825 2.210904 
1 1 1    2   45    3 o   16.424   0.4172   2.7631   0.1366   2.7260   0.2003   2.7953   0.1868   16.305   0.6142   16.543   0.5647 -0.2376194 0.8343269 
1 1 1    2   45    4 o   3.3985   1.0151   0.0076   0.1305   0.1575   0.1774  -0.1696   0.1928   4.0299   1.5530   2.7672   1.3076 1.262621 2.030234 
1 1 1    2   45    5 o   4.4892   1.1363   0.2261   0.1295   0.2056   0.1785   0.2489   0.1883   4.3375   1.5819   4.6408   1.6315 -0.3033428 2.272517 
1 1 1    2   45    6 f   3.9486   1.1208   0.1336   0.1336   0.1266   0.1748   0.1435   0.2071   3.8273   1.5241   4.0699   1.6438 -0.2426445 2.241585 
1 1 1    2   45    7 o   4.6740   1.0988   0.2530   0.1285   0.3606   0.1745   0.1254   0.1900   5.4598   1.5347   3.8882   1.5729 1.571637 2.197577 
1 1 1    2   45    8 o   3.5425   1.0331   0.0818   0.1197   0.1259   0.1673   0.0357   0.1713   3.7708   1.4945   3.3143   1.4267 0.4564579 2.066149 
1 1 1    2   45    9 o   6.3442   0.9303   0.4684   0.1142   0.5173   0.1607   0.4185   0.1623   6.7359   1.2396   5.9524   1.3875 0.7835517 1.860579 
1 1 1    2   45   10 o   4.8886   1.1061   0.2942   0.1241   0.2407   0.1879   0.3356   0.1654   4.5301   1.6261   5.2472   1.5000 -0.7170901 2.212268 
1 1 1    2   45   11 o   4.1658   1.0381   0.1844   0.1114   0.2878   0.1653   0.0984   0.1508   4.8475   1.5288   3.4840   1.4047 1.363513 2.076175 
1 1 1    2   45   12 o   4.8663   1.0136   0.2884   0.1060   0.3248   0.1487   0.2508   0.1512   5.1790   1.4015   4.5536   1.4646 0.6254568 2.027118 
1 1 1    2   45   13 o   5.6830   0.8959   0.3922   0.1055   0.5576   0.1462   0.2122   0.1525   7.1347   1.0243   4.2313   1.4702 2.903485 1.791867 
1 1 1    2   45   14 o   3.6140   1.0054   0.1256   0.1083   0.1637   0.1437   0.0756   0.1647   3.8379   1.4172   3.3901   1.4266 0.4477956 2.010897 
1 1 1    2   45   15 o   3.2827   0.9540   0.0765   0.1022   0.0246   0.1427   0.1313   0.1465   2.9643   1.2894   3.6011   1.4063 -0.6368475 1.907982 
1 1 1    2   45   16 o   3.4793   0.9684   0.1131   0.1019   0.1729   0.1424   0.0503   0.1458   3.8573   1.4124   3.1012   1.3252 0.7560923 1.936802 
1 1 1    2   45   17 o   3.3978   0.9523   0.1115   0.0970   0.0810   0.1368   0.1422   0.1376   3.1978   1.3202   3.5977   1.3727 -0.3999348 1.904542 
1 1 1    2   45   18 o   4.4716   0.9503   0.2528   0.0958   0.3332   0.1350   0.1712   0.1361   5.1630   1.3057   3.7801   1.3810 1.382945 1.900551 
1 1 1    2   45   19 o   6.7373   0.7109   0.5148   0.0910   0.3872   0.1254   0.6567   0.1323   5.7151   1.1377   7.7595   0.8526 -2.044373 1.421733 
1 1 1    2   45   20 o   4.1865   0.9389   0.2197   0.0880   0.2066   0.1203   0.2347   0.1289   4.0723   1.3064   4.3008   1.3488 -0.2284756 1.877744 
1 1 1    2   45   21 o   2.8519   0.8418   0.0142   0.0874  -0.0946   0.1200   0.1370   0.1275   2.2016   1.0375   3.5023   1.3260 -1.300697 1.683671 
1 1 1    2   45   22 o   3.5358   0.8634   0.1318   0.0810   0.0398   0.1123   0.2314   0.1169   2.7572   1.1700   4.3143   1.2701 -1.557104 1.726799 
1 1 1    2   45   23 o   4.2605   0.8639   0.2221   0.0785   0.1785   0.1096   0.2680   0.1125   3.8301   1.2479   4.6910   1.1950 -0.8609364 1.727774 
1 1 1    2   45   24 o   4.9516   0.7748   0.2901   0.0747   0.3065   0.1050   0.2733   0.1064   5.1209   1.0607   4.7823   1.1295 0.3386354 1.549514 
1 1 1    2   45   25 o   2.7979   0.8611   0.0168   0.0842   0.0783   0.1503  -0.0113   0.1017   3.2289   1.3610   2.3669   1.0552 0.8620529 1.722107 
1 1 1    2   45   26 o   3.8093   0.8433   0.1752   0.0716   0.1593   0.1026   0.1904   0.1001   3.6524   1.2077   3.9662   1.1775 -0.3138306 1.686696 
1 1 1    2   45   27 o   2.7120   0.7905   0.0492   0.0696   0.0333   0.0982   0.0652   0.0987   2.5976   1.0979   2.8265   1.1375 -0.2289350 1.580952 
1 1 1    2   45   28 o   3.2544   0.9050   0.0723   0.0799   0.0234   0.0936   0.2028   0.1531   2.4895   1.0627   4.0194   1.4652 -1.529873 1.809976 
1 1 1    2   45   29 o   2.5959   0.7595   0.0423   0.0642   0.0407   0.0887   0.0440   0.0931   2.5644   1.0610   2.6274   1.0871 -0.6299567E-01 1.519059 
1 1 1    2   45   30 o   3.4632   0.7582   0.1394   0.0596   0.1773   0.0833   0.0996   0.0854   3.8813   1.0481   3.0451   1.0958 0.8361449 1.516372 
1 1 1    2   45   31 o   3.0324   0.7491   0.0986   0.0568   0.1274   0.0815   0.0714   0.0792   3.3219   1.0758   2.7430   1.0428 0.5789595 1.498272 
1 1 1    2   45   32 o   2.6997   0.6835   0.0583   0.0531   0.1313   0.0750  -0.0152   0.0753   3.3672   1.0230   2.0322   0.9068 1.335022 1.367038 
1 1 1    2   45   33 o   2.2675   0.6713   0.0209   0.0518   0.0446   0.0722  -0.0045   0.0745   2.4428   0.9771   2.0922   0.9209 0.3506463 1.342657 
1 1 1    2   45   34 o   2.3014   0.6814   0.0217   0.0526   0.0045   0.0697   0.0444   0.0799   2.0912   0.9055   2.5116   1.0184 -0.4203680 1.362750 
1 1 1    2   45   35 o   2.3012   0.6568   0.0356   0.0467   0.0303   0.0651   0.0411   0.0669   2.2430   0.9160   2.3594   0.9416 -0.1163707 1.313689 
1 1 1    2   45   36 o   2.6257   0.6632   0.0703   0.0442   0.0714   0.0619   0.0692   0.0630   2.6351   0.9348   2.6163   0.9411 0.1873374E-01 1.326493 
1 1 1    2   45   37 o   2.2742   0.6327   0.0389   0.0424   0.0285   0.0586   0.0503   0.0615   2.1503   0.8722   2.3981   0.9168 -0.2478256 1.265367 
1 1 1    2   45   38 o   2.0829   0.6089   0.0201   0.0418   0.0360   0.0574   0.0023   0.0609   2.2113   0.8759   1.9545   0.8462 0.2568439 1.217882 
1 1 1    2   46    0 o   2.9380   1.1551   0.1451   0.1399   0.1451   0.1399   0.1451   0.1399   2.9380   1.6335   2.9380   1.6335 0.000000 0.000000 
1 1 1    2   46    1 o   11.079   0.4587   1.2829   0.1014   1.2657   0.1481   1.2981   0.1391   10.991   0.6736   11.167   0.6227 -0.1769743 0.9173472 
1 1 1    2   46    2 o   4.0783   0.9935   0.1998   0.0989   0.1647   0.1390   0.2360   0.1409   3.7974   1.3948   4.3591   1.4152 -0.5617309 1.987021 
1 1 1    2   46    3 o   8.5467   0.5818   0.7832   0.0993   0.8387   0.1419   0.7299   0.1390   8.8585   0.8011   8.2348   0.8441 0.6236219 1.163668 
1 1 1    2   46    4 f   3.0640   0.9175   0.0458   0.0991  -0.0066   0.1387   0.1005   0.1417   2.7667   1.2329   3.3613   1.3590 -0.5945377 1.834911 
1 1 1    2   46    5 o   11.328   0.4470   1.3416   0.1010   1.3149   0.1476   1.3651   0.1384   11.201   0.6587   11.455   0.6043 -0.2532902 0.8939093 
1 1 1    2   46    6 o   4.7479   0.9304   0.2756   0.0951   0.1833   0.1307   0.3797   0.1388   3.9040   1.3603   5.5918   1.2695 -1.687789 1.860701 
1 1 1    2   46    7 o   3.7476   0.9453   0.1553   0.0971   0.2485   0.1334   0.0504   0.1416   4.4430   1.3679   3.0522   1.3050 1.390790 1.890524 
1 1 1    2   46    8 o   4.4596   0.9602   0.2513   0.0933   0.2537   0.1323   0.2490   0.1317   4.4799   1.3586   4.4393   1.3572 0.4059553E-01 1.920369 
1 1 1    2   46    9 f   4.4355   0.9880   0.2530   0.0985   0.2796   0.1371   0.2247   0.1416   4.6746   1.3753   4.1964   1.4188 0.4781842 1.975953 
1 1 1    2   46   10 o   2.6228   0.8451  -0.0445   0.0992  -0.1046   0.1365   0.0226   0.1444   2.3346   1.1021   2.9110   1.2814 -0.5763929 1.690108 
1 1 1    2   46   11 o   3.1439   0.9428   0.0659   0.1036   0.0331   0.1525   0.0941   0.1411   3.0165   1.3225   3.2714   1.3441 -0.2549627 1.885628 
1 1 1    2   46   12 o   3.9330   0.9588   0.1917   0.0917   0.2011   0.1290   0.1822   0.1305   4.0118   1.3538   3.8541   1.3580 0.1577129 1.917545 
1 1 1    2   46   13 o   4.0573   0.9511   0.2055   0.0904   0.1790   0.1262   0.2333   0.1295   3.8275   1.3367   4.2871   1.3534 -0.4596226 1.902194 
1 1 1    2   46   14 o   3.6397   0.8810   0.0875   0.0935  -0.0779   0.1221   0.3225   0.1455   2.2836   1.0694   4.9958   1.4003 -2.712210 1.761970 
1 1 1    2   46   15 o   5.4153   0.7782   0.3487   0.0827   0.2440   0.1173   0.4519   0.1165   4.4306   1.2627   6.4000   0.9099 -1.969434 1.556361 
1 1 1    2   46   16 o   4.2626   0.8487   0.2219   0.0795   0.3039   0.1122   0.1390   0.1128   5.0436   1.1390   3.4816   1.2587 1.562071 1.697495 
1 1 1    2   46   17 o   3.8250   0.8350   0.1694   0.0757   0.0845   0.1052   0.2604   0.1090   3.0138   1.1881   4.6362   1.1735 -1.622318 1.669934 
1 1 1    2   46   18 o   5.4352   0.7045   0.3360   0.0744   0.2754   0.1033   0.4013   0.1072   4.8247   1.0951   6.0456   0.8864 -1.220974 1.408909 
1 1 1    2   46   19 o   6.4267   0.5465   0.4440   0.0701   0.4152   0.0988   0.4732   0.0996   6.2032   0.7963   6.6503   0.7486 -0.4470987 1.092916 
1 1 1    2   46   20 o   6.9148   0.5082   0.5095   0.0702   0.4882   0.1002   0.5301   0.0984   6.7592   0.7411   7.0703   0.6957 -0.3111172 1.016499 
1 1 1    2   46   21 o   4.4154   0.7840   0.2329   0.0695   0.2025   0.0983   0.2633   0.0982   4.0963   1.1522   4.7344   1.0635 -0.6380982 1.567972 
1 1 1    2   46   22 o   4.8543   0.7414   0.2762   0.0730   0.3987   0.1049   0.1614   0.1016   6.0363   0.8687   3.6724   1.2016 2.363915 1.482746 
1 1 1    2   46   23 o   3.9070   0.8417   0.1847   0.0717   0.1983   0.1026   0.1717   0.1002   4.0399   1.1903   3.7740   1.1902 0.2658589 1.683313 
1 1 1    2   46   24 o   3.1099   0.8765   0.0883   0.0830   0.0547   0.1251   0.1148   0.1110   2.9426   1.2411   3.2772   1.2380 -0.3346641 1.753013 
1 1 1    2   46   25 o   2.4823   0.7616  -0.0124   0.0734   0.0735   0.1094  -0.0829   0.0991   2.9577   1.1946   2.0070   0.9450 0.9507048 1.523192 
1 1 1    2   46   26 o   6.1984   0.5000   0.4075   0.0619   0.3834   0.0859   0.4337   0.0894   6.0030   0.7152   6.3938   0.6989 -0.3907838 1.000002 
1 1 1    2   46   27 o   2.2993   0.7151  -0.0024   0.0638  -0.0169   0.0880   0.0137   0.0925   2.1827   0.9771   2.4159   1.0444 -0.2332275 1.430185 
1 1 1    2   46   28 o   2.9689   0.7360   0.0907   0.0590   0.1426   0.0779   0.0213   0.0902   3.4966   1.0391   2.4412   1.0426 1.055443 1.472014 
1 1 1    2   46   29 o   2.1923   0.6726   0.0006   0.0560   0.0306   0.0762  -0.0344   0.0825   2.3660   0.9817   2.0186   0.9198 0.3474422 1.345280 
1 1 1    2   46   30 o   3.3003   0.7379   0.1256   0.0545   0.1274   0.0767   0.1238   0.0774   3.3201   1.0403   3.2806   1.0469 0.3944349E-01 1.475841 
1 1 1    2   46   31 o   2.5407   0.6980   0.0555   0.0509   0.0621   0.0708   0.0484   0.0732   2.5949   0.9866   2.4864   0.9876 0.1084323 1.395911 
1 1 1    2   46   32 o   3.0655   0.6745   0.1046   0.0478   0.1427   0.0669   0.0649   0.0683   3.5252   0.9333   2.6058   0.9740 0.9194498 1.348959 
1 1 1    2   46   33 o   2.4466   0.6643   0.0490   0.0475   0.0777   0.0641   0.0138   0.0709   2.7183   0.9522   2.1748   0.9265 0.5435021 1.328535 
1 1 1    2   46   34 o   2.0256   0.6084   0.0107   0.0431   0.0205   0.0606   0.0008   0.0614   2.1013   0.8736   1.9498   0.8469 0.1515127 1.216756 
1 1 1    2   47    0 o   1.3231   0.6774  -0.1714   0.1196  -0.1714   0.1196  -0.1714   0.1196   1.3231   0.9579   1.3231   0.9579 0.000000 0.000000 
1 1 1    2   47    1 o   7.5939   0.5551   0.6211   0.0842   0.6222   0.1165   0.6198   0.1219   7.6146   0.7649   7.5732   0.8046 0.4143810E-01 1.110179 
1 1 1    2   47    2 o   6.6681   0.6088   0.4867   0.0809   0.4460   0.1149   0.5268   0.1139   6.3624   0.9030   6.9737   0.8169 -0.6113300 1.217637 
1 1 1    2   47    3 o   2.4287   0.7781  -0.0386   0.0832  -0.0928   0.1166   0.0178   0.1189   2.1710   1.0230   2.6864   1.1728 -0.5154710 1.556232 
1 1 1    2   47    4 o   2.8593   0.8489   0.0488   0.0828   0.0773   0.1177   0.0209   0.1165   3.0356   1.2341   2.6830   1.1661 0.3526607 1.697844 
1 1 1    2   47    5 o   3.1738   0.8743   0.0994   0.0803   0.1187   0.1133   0.0799   0.1138   3.3168   1.2517   3.0308   1.2209 0.2860053 1.748534 
1 1 1    2   47    6 o   3.6358   0.8824   0.1562   0.0792   0.1955   0.1100   0.1139   0.1142   3.9900   1.2445   3.2815   1.2512 0.7084832 1.764754 
1 1 1    2   47    7 o   3.0721   0.8518   0.0822   0.0793   0.1375   0.1117   0.0262   0.1125   3.4659   1.2528   2.6782   1.1546 0.7877908 1.703681 
1 1 1    2   47    8 o   2.4412   0.7720  -0.0126   0.0774   0.0008   0.1091  -0.0261   0.1097   2.5075   1.1078   2.3749   1.0756 0.1325681 1.544067 
1 1 1    2   47    9 o   3.5418   0.8737   0.1464   0.0766   0.1236   0.1085   0.1691   0.1080   3.3411   1.2322   3.7426   1.2390 -0.4015396 1.747376 
1 1 1    2   47   10 f   3.7776   0.8765   0.1729   0.0780   0.1337   0.1142   0.2071   0.1067   3.4408   1.2645   4.1145   1.2140 -0.6736743 1.752945 
1 1 1    2   47   11 o   5.6043   0.6495   0.3471   0.0728   0.3453   0.1023   0.3490   0.1036   5.5916   0.9147   5.6169   0.9224 -0.2524710E-01 1.299062 
1 1 1    2   47   12 o   2.5169   0.7879  -0.0005   0.0783  -0.0066   0.1168   0.0046   0.1055   2.5411   1.1320   2.4927   1.0963 0.4843855E-01 1.575780 
1 1 1    2   47   13 o   3.9243   0.8417   0.1831   0.0743   0.1243   0.1026   0.2479   0.1078   3.3304   1.2007   4.5182   1.1799 -1.187817 1.683419 
1 1 1    2   47   14 o   3.1612   0.8483   0.1012   0.0753   0.1340   0.1055   0.0670   0.1077   3.4221   1.2191   2.9004   1.1799 0.5216703 1.696558 
1 1 1    2   47   15 o   3.3065   0.8722   0.1168   0.0802   0.1587   0.1068   0.0628   0.1213   3.6467   1.2320   2.9663   1.2350 0.6803515 1.744426 
1 1 1    2   47   16 o   2.5490   0.7904   0.0065   0.0779   0.0322   0.1065  -0.0231   0.1141   2.6636   1.1353   2.4344   1.1001 0.2291360 1.580851 
1 1 1    2   47   17 o   2.6517   0.7908   0.0220   0.0751   0.0879   0.1067  -0.0427   0.1057   3.0473   1.1979   2.2562   1.0328 0.7911117 1.581633 
1 1 1    2   47   18 o   2.9074   0.8435   0.0634   0.0786   0.0467   0.1094   0.0813   0.1131   2.7787   1.1659   3.0361   1.2194 -0.2573535 1.687057 
1 1 1    2   47   19 o   3.1727   0.8519   0.1019   0.0763   0.1376   0.1056   0.0629   0.1103   3.4533   1.2211   2.8921   1.1883 0.5611262 1.703853 
1 1 1    2   47   20 o   3.7775   0.8211   0.1631   0.0760   0.0594   0.1076   0.2663   0.1074   2.8498   1.1728   4.7051   1.1495 -1.855285 1.642224 
1 1 1    2   47   21 o   3.5959   0.8126   0.1522   0.0662   0.1314   0.0912   0.1753   0.0963   3.3728   1.1387   3.8189   1.1595 -0.4460835 1.625162 
1 1 1    2   47   22 o   2.2731   0.7096  -0.0049   0.0634   0.0081   0.0888  -0.0185   0.0906   2.3417   1.0180   2.2045   0.9890 0.1372020 1.419291 
1 1 1    2   47   23 o   2.2625   0.7021  -0.0029   0.0612   0.0208   0.0899  -0.0234   0.0835   2.4347   1.0404   2.0903   0.9429 0.3444593 1.404109 
1 1 1    2   47   24 o   2.4567   0.7084   0.0396   0.0552   0.0526   0.0764   0.0254   0.0797   2.5516   1.0104   2.3618   0.9931 0.1898859 1.416732 
1 1 1    2   47   25 o   2.8873   0.7368   0.0868   0.0548   0.1011   0.0774   0.0724   0.0776   3.0312   1.0481   2.7435   1.0358 0.2876968 1.473584 
1 1 1    2   47   26 o   3.3558   0.6539   0.1280   0.0480   0.1820   0.0678   0.0736   0.0680   4.0158   0.8690   2.6958   0.9773 1.320013 1.307825 
1 1 1    2   47   27 o   2.0482   0.6129  -0.0040   0.0470   0.0498   0.0656  -0.0609   0.0675   2.4300   0.9429   1.6664   0.7832 0.7635761 1.225763 
1 1 1    2   47   28 f   2.3639   0.6609   0.0359   0.0468   0.0086   0.0616   0.0731   0.0720   2.0141   0.8609   2.7137   1.0030 -0.6996090 1.321804 
1 1 1    2   47   29 o   2.3222   0.6377   0.0440   0.0425   0.0509   0.0605   0.0373   0.0597   2.3958   0.9113   2.2486   0.8922 0.1472385 1.275358 
1 1 1    2   47   30 o   2.3568   0.6330   0.0467   0.0421   0.0681   0.0596   0.0255   0.0594   2.5821   0.9167   2.1315   0.8731 0.4506083 1.266017 
1 1 1    2   47   31 o   3.3454   0.6065   0.1238   0.0409   0.0994   0.0543   0.1556   0.0621   2.9749   0.8629   3.7158   0.8527 -0.7409263 1.213099 
1 1 1    2   48    0 o   2.2336   0.9464   0.0709   0.1045   0.0709   0.1045   0.0709   0.1045   2.2336   1.3385   2.2336   1.3385 0.000000 0.000000 
1 1 1    2   48    1 o   3.7115   0.8563   0.1655   0.0730   0.1647   0.1046   0.1663   0.1019   3.7033   1.2191   3.7197   1.2028 -0.1646733E-01 1.712582 
1 1 1    2   48    2 o   3.4621   0.8538   0.1385   0.0730   0.1554   0.1036   0.1219   0.1029   3.6144   1.2133   3.3098   1.2016 0.3046343 1.707637 
1 1 1    2   48    3 o   3.0744   0.8062   0.0812   0.0726   0.1686   0.1029  -0.0057   0.1026   3.7417   1.2085   2.4071   1.0675 1.334632 1.612460 
1 1 1    2   48    4 o   5.7173   0.6351   0.3634   0.0705   0.3170   0.0987   0.4118   0.1007   5.2690   0.9730   6.1656   0.8165 -0.8965893 1.270183 
1 1 1    2   48    5 o   2.8341   0.8136   0.0527   0.0747   0.1098   0.1066  -0.0024   0.1048   3.2208   1.2145   2.4474   1.0828 0.7734528 1.627103 
1 1 1    2   48    6 o   3.3253   0.8498   0.1147   0.0778   0.1869   0.1082   0.0376   0.1118   3.9104   1.2372   2.7402   1.1653 1.170273 1.699629 
1 1 1    2   48    7 o   5.4110   0.6698   0.3291   0.0709   0.3405   0.1000   0.3175   0.1007   5.5613   0.8991   5.2606   0.9930 0.3006172 1.339574 
1 1 1    2   48    8 o   2.0962   0.6968  -0.0973   0.0771  -0.0262   0.1052  -0.1798   0.1133   2.3281   1.0540   1.8643   0.9116 0.4638115 1.393557 
1 1 1    2   48    9 o   10.262   0.3472   1.0648   0.0704   0.9585   0.0915   1.2191   0.1103   9.6562   0.4739   10.868   0.5076 -1.211999 0.6944101 
1 1 1    2   48   10 o   5.6492   0.6529   0.3505   0.0717   0.4112   0.1099   0.3055   0.0946   6.1116   0.8989   5.1867   0.9472 0.9248610 1.305864 
1 1 1    2   48   11 o   2.8485   0.8069   0.0675   0.0699   0.0797   0.1011   0.0563   0.0967   2.9520   1.1641   2.7451   1.1176 0.2069271 1.613741 
1 1 1    2   48   12 o   5.8943   0.5637   0.3753   0.0664   0.3632   0.0949   0.3869   0.0929   5.7885   0.8198   6.0001   0.7740 -0.2115974 1.127460 
1 1 1    2   48   13 o   3.0489   0.8559   0.0777   0.0795   0.0318   0.1090   0.1300   0.1162   2.6817   1.1457   3.4161   1.2719 -0.7343719 1.711876 
1 1 1    2   48   14 o   3.2490   0.8220   0.1148   0.0692   0.0764   0.0981   0.1528   0.0976   2.9081   1.1471   3.5898   1.1775 -0.6817605 1.643924 
1 1 1    2   48   15 o   3.8031   0.7907   0.1738   0.0651   0.1426   0.0959   0.2004   0.0885   3.4883   1.1677   4.1179   1.0665 -0.6296046 1.581418 
1 1 1    2   48   16 o   2.3463   0.7148   0.0040   0.0623  -0.0349   0.0854   0.0482   0.0910   2.0532   0.9357   2.6395   1.0810 -0.5862947 1.429682 
1 1 1    2   48   17 o   2.0710   0.6520  -0.0313   0.0572   0.0300   0.0812  -0.0918   0.0806   2.4125   1.0078   1.7295   0.8274 0.6830010 1.303926 
1 1 1    2   48   18 o   2.1825   0.6856  -0.0105   0.0600  -0.0183   0.0850  -0.0028   0.0846   2.1387   0.9588   2.2264   0.9804 -0.8772421E-01 1.371286 
1 1 1    2   48   19 o   2.0594   0.6476  -0.0152   0.0543  -0.0392   0.0781   0.0072   0.0756   1.9344   0.8864   2.1845   0.9443 -0.2501067 1.295175 
1 1 1    2   48   20 o   1.9494   0.6249  -0.0340   0.0539  -0.0696   0.0775  -0.0007   0.0749   1.7764   0.8361   2.1225   0.9288 -0.3461109 1.249734 
1 1 1    2   48   21 o   2.2988   0.6832   0.0220   0.0538   0.0389   0.0740   0.0030   0.0783   2.4102   0.9790   2.1874   0.9533 0.2227752 1.366456 
1 1 1    2   48   22 o   2.1747   0.6560   0.0056   0.0515   0.0426   0.0749  -0.0276   0.0710   2.4511   0.9893   1.8983   0.8619 0.5527675 1.312095 
1 1 1    2   48   23 o   2.4438   0.6774   0.0439   0.0493   0.0752   0.0716   0.0157   0.0681   2.7331   1.0014   2.1545   0.9124 0.5785923 1.354754 
1 1 1    2   48   24 o   2.5436   0.6674   0.0573   0.0473   0.0205   0.0678   0.0923   0.0661   2.1894   0.9180   2.8978   0.9690 -0.7083304 1.334829 
1 1 1    2   48   25 o   3.2247   0.6381   0.1157   0.0427   0.1419   0.0651   0.0960   0.0566   3.5221   0.9161   2.9273   0.8887 0.5948091 1.276273 
1 1 1    2   48   26 o   3.6707   0.5497   0.1492   0.0391   0.1368   0.0544   0.1624   0.0562   3.5021   0.7947   3.8392   0.7596 -0.3371437 1.099335 
1 1 1    2   49    0 f   1.2956   0.6417  -0.0634   0.0832  -0.0634   0.0832  -0.0634   0.0832   1.2956   0.9074   1.2956   0.9074 0.000000 0.000000 
1 1 1    2   49    1 o   2.4540   0.7115   0.0307   0.0577   0.0714   0.0822  -0.0087   0.0810   2.7619   1.0590   2.1461   0.9504 0.6157546 1.422935 
1 1 1    2   49    2 o   2.1698   0.6778  -0.0068   0.0579  -0.0003   0.0824  -0.0131   0.0813   2.2164   0.9719   2.1232   0.9451 0.9322476E-01 1.355630 
1 1 1    2   49    3 o   2.0802   0.6737  -0.0403   0.0632  -0.0266   0.0909  -0.0532   0.0880   2.1646   0.9799   1.9958   0.9249 0.1688191 1.347440 
1 1 1    2   49    4 o   3.2741   0.7722   0.1216   0.0602   0.0941   0.0852   0.1490   0.0850   2.9910   1.0927   3.5571   1.0913 -0.5660400 1.544344 
1 1 1    2   49    5 o   2.4702   0.7322   0.0311   0.0610   0.0325   0.0864   0.0296   0.0861   2.4823   1.0384   2.4581   1.0327 0.2417493E-01 1.464500 
1 1 1    2   49    6 o   5.2524   0.5636   0.2978   0.0591   0.2952   0.0855   0.3003   0.0819   5.2193   0.8186   5.2854   0.7750 -0.6610394E-01 1.127287 
1 1 1    2   49    7 o   3.1339   0.7707   0.1086   0.0597   0.1291   0.0834   0.0869   0.0856   3.3415   1.0885   2.9262   1.0914 0.4153271 1.541439 
1 1 1    2   49    8 o   2.8292   0.7572   0.0762   0.0596   0.0992   0.0841   0.0531   0.0844   3.0358   1.0880   2.6226   1.0535 0.4131632 1.514442 
1 1 1    2   49    9 o   2.8289   0.7716   0.0750   0.0618   0.0825   0.0855   0.0667   0.0895   2.8847   1.0876   2.7732   1.0950 0.1114967 1.543282 
1 1 1    2   49   10 o   5.0050   0.5964   0.2769   0.0577   0.2331   0.0812   0.3217   0.0821   4.5269   0.9287   5.4832   0.7485 -0.9562659 1.192816 
1 1 1    2   49   11 o   3.6301   0.7596   0.1551   0.0590   0.1545   0.0835   0.1558   0.0833   3.6227   1.0755   3.6374   1.0730 -0.1466346E-01 1.519233 
1 1 1    2   49   12 o   2.4924   0.7160   0.0420   0.0562   0.0254   0.0800   0.0581   0.0789   2.3648   0.9946   2.6201   1.0301 -0.2552288 1.431906 
1 1 1    2   49   13 o   2.1894   0.6734   0.0039   0.0550   0.0086   0.0786  -0.0007   0.0772   2.2287   0.9629   2.1502   0.9417 0.7843304E-01 1.346860 
1 1 1    2   49   14 o   2.6043   0.7092   0.0589   0.0534   0.0298   0.0797   0.0826   0.0719   2.3957   0.9996   2.8129   1.0063 -0.4172523 1.418368 
1 1 1    2   49   15 o   2.2583   0.6644   0.0245   0.0500   0.0381   0.0694   0.0098   0.0721   2.3572   0.9517   2.1594   0.9275 0.1978402 1.328864 
1 1 1    2   49   16 o   2.6354   0.6720   0.0653   0.0475   0.1034   0.0671   0.0271   0.0672   3.0323   0.9754   2.2385   0.9247 0.7937050 1.344025 
1 1 1    2   49   17 o   2.7335   0.6924   0.0771   0.0486   0.0908   0.0653   0.0603   0.0726   2.8777   0.9636   2.5893   0.9945 0.2883997 1.384786 
1 1 1    2   49   18 o   4.0014   0.5752   0.1783   0.0444   0.1754   0.0628   0.1812   0.0628   3.9644   0.8204   4.0385   0.8064 -0.7412314E-01 1.150392 
1 1 1    2   49   19 o   2.5522   0.6608   0.0634   0.0442   0.0547   0.0620   0.0725   0.0631   2.4495   0.9253   2.6548   0.9436 -0.2052293 1.321609 
1 1 1    2   49   20 o   2.4787   0.6532   0.0564   0.0441   0.0371   0.0629   0.0751   0.0618   2.2803   0.9120   2.6770   0.9354 -0.3967214 1.306450 
1 1 1    2   49   21 o   3.4058   0.5998   0.1310   0.0407   0.1339   0.0577   0.1281   0.0575   3.4451   0.8433   3.3665   0.8531 0.7862520E-01 1.199578 
1 1 1    2   50    0 o   1.8706   0.7809   0.0484   0.0694   0.0484   0.0694   0.0484   0.0694   1.8706   1.1043   1.8706   1.1043 0.000000 0.000000 
1 1 1    2   50    1 o   2.3201   0.6465   0.0190   0.0496  -0.0484   0.0693   0.0895   0.0709   1.7587   0.8173   2.8814   1.0020 -1.122673 1.293089 
1 1 1    2   50    2 o   2.4103   0.6716   0.0411   0.0492   0.0730   0.0693   0.0088   0.0698   2.6968   0.9857   2.1237   0.9125 0.5730994 1.343275 
1 1 1    2   50    3 o   2.8219   0.6944   0.0839   0.0484   0.0661   0.0673   0.1030   0.0697   2.6110   0.9689   3.0328   0.9950 -0.4217336 1.388777 
1 1 1    2   50    4 o   3.2297   0.6957   0.1166   0.0508   0.0754   0.0706   0.1610   0.0733   2.7296   0.9951   3.7299   0.9724 -1.000262 1.391309 
1 1 1    2   50    5 o   3.1407   0.6811   0.1115   0.0468   0.1000   0.0640   0.1247   0.0686   2.9861   0.9522   3.2953   0.9742 -0.3091989 1.362225 
1 1 1    2   50    6 o   2.3552   0.6665   0.0400   0.0477   0.0463   0.0672   0.0337   0.0676   2.4113   0.9499   2.2991   0.9351 0.1121442 1.332948 
1 1 1    2   50    7 o   2.3812   0.6545   0.0420   0.0464   0.0097   0.0660   0.0737   0.0654   2.0816   0.8906   2.6808   0.9593 -0.5992184 1.309006 
1 1 1    2   50    8 o   2.7273   0.6668   0.0786   0.0445   0.0887   0.0633   0.0688   0.0625   2.8454   0.9482   2.6092   0.9377 0.2362030 1.333577 
1 1 1    2   50    9 o   2.2617   0.6452   0.0287   0.0472  -0.0127   0.0710   0.0615   0.0633   1.9902   0.8846   2.5333   0.9394 -0.5430851 1.290349 
1 1 1    2   50   10 f   2.1784   0.6272   0.0260   0.0439   0.0476   0.0609   0.0025   0.0635   2.3635   0.9099   1.9934   0.8636 0.3701913 1.254472 
1 1 1    2   50   11 o   2.3132   0.6276   0.0404   0.0423   0.0104   0.0592   0.0718   0.0605   1.9957   0.8483   2.6306   0.9251 -0.6348389 1.255139 
1 1 1    2   50   12 o   2.3877   0.6512   0.0469   0.0438   0.0347   0.0585   0.0625   0.0662   2.2091   0.8809   2.5662   0.9593 -0.3570969 1.302381 
1 1 1    2   50   13 o   2.0297   0.5998   0.0169   0.0407   0.0181   0.0569   0.0156   0.0582   2.0326   0.8461   2.0268   0.8503 0.5816698E-02 1.199574 
1 1 1    2   50   14 o   5.9199   0.4637   0.3717   0.0545   0.4030   0.0750   0.3367   0.0793   6.2087   0.6039   5.6312   0.7038 0.5775027 0.9273885 
1 1 1    3    1    0 o  833.593   4.0464  6951.03   95.395  6951.03   95.395  6951.03   95.395  833.593   5.7225  833.593   5.7225 0.000000 0.000000 
1 1 1    3    1    1 o  1065.84   5.1690 11366.48  110.183 11419.20  156.631 11314.84  155.027  1068.29   7.3309  1063.40   7.2892 4.889526 10.33804 
1 1 1    3    1    2 o  942.331   4.5733  8881.94   86.173  8792.68  120.406  8975.66  123.383  937.482   6.4218  947.180   6.5132 -9.698242 9.146615 
1 1 1    3    1    3 o  682.545   3.3206  4657.52   45.309  4730.52   65.255  4589.56   62.960  687.705   4.7444  677.385   4.6473 10.32013 6.641267 
1 1 1    3    1    4 o  749.394   3.6420  5616.94   54.582  5581.40   76.594  5653.61   77.800  746.986   5.1269  751.801   5.1742 -4.815063 7.284062 
1 1 1    3    1    5 o  622.138   3.0311  3870.20   37.706  3915.26   54.061  3827.52   52.617  625.663   4.3203  618.614   4.2528 7.048279 6.062290 
1 1 1    3    1    6 o  883.759   4.2861  7812.94   75.757  7800.82  106.943  7825.15  107.330  883.071   6.0552  884.447   6.0676 -1.375305 8.572120 
1 1 1    3    1    7 o  642.468   3.1976  4129.27   41.078  4184.16   57.738  4073.02   58.456  646.794   4.4634  638.143   4.5801 8.651184 6.395265 
1 1 1    3    1    8 f  609.078   3.1140  3713.99   37.858  3773.66   52.169  3647.60   55.024  614.255   4.2466  603.901   4.5557 10.35413 6.227962 
1 1 1    3    1    9 o  224.598   1.8987  503.951   8.3954  507.400   13.104  501.550   10.934  225.248   2.9088  223.948   2.4412 1.299988 3.797469 
1 1 1    3    1   10 o  350.543   1.8817  1228.71   13.172  1226.02   18.126  1231.72   19.176  350.137   2.5884  350.949   2.7320 -0.8122559 3.763445 
1 1 1    3    1   11 o  569.528   3.1405  3244.15   35.766  3323.13   50.719  3166.01   50.445  576.424   4.3994  562.632   4.4830 13.79291 6.281072 
1 1 1    3    1   12 o  284.921   1.6110  811.829   9.1803  810.863   12.953  812.805   13.013  284.751   2.2745  285.092   2.2822 -0.3407288 3.222087 
1 1 1    3    1   13 o  735.307   3.9234  5407.23   57.689  5360.37   80.743  5456.11   82.453  732.054   5.5149  738.560   5.5820 -6.506531 7.846815 
1 1 1    3    1   14 o  845.282   4.5022  7146.90   76.104  7204.27  108.615  7091.57  106.666  848.612   6.3995  841.952   6.3345 6.660522 9.004418 
1 1 1    3    1   15 o  761.549   4.0634  5801.61   61.887  5831.86   88.027  5772.04   87.023  763.511   5.7646  759.587   5.7283 3.924438 8.126794 
1 1 1    3    1   16 o   91.460   1.2396   83.939   2.2590   79.415   3.2839   88.003   3.1124   89.113   1.8425   93.808   1.6589 -4.694885 2.479289 
1 1 1    3    1   17 f  327.385   1.7833  1072.04   11.661  1073.46   16.094  1070.46   16.920  327.615   2.4563  327.155   2.5860 0.4606018 3.566600 
1 1 1    3    1   18 o  523.155   2.7562  2737.61   28.794  2729.82   39.615  2746.33   41.926  522.372   3.7918  523.938   4.0011 -1.566101 5.512380 
1 1 1    3    1   19 f  420.763   2.2411  1770.95   18.840  1770.77   27.275  1771.11   26.055  420.740   3.2413  420.786   3.0959 -0.4660034E-01 4.482275 
1 1 1    3    1   20 o  209.201   1.5291  437.776   6.3413  437.214   9.6256  438.207   8.4289  209.080   2.3019  209.322   2.0134 -0.2412109 3.058171 
1 1 1    3    1   21 o  341.754   1.7702  1167.22   12.068  1155.42   16.444  1180.99   17.765  339.886   2.4190  343.623   2.5850 -3.737122 3.540304 
1 1 1    3    1   22 o  210.860   1.2038  444.934   5.0718  451.951   7.0519  437.415   7.2996  212.584   1.6586  209.136   1.7452 3.447449 2.407641 
1 1 1    3    1   23 o  227.119   1.4286  516.121   6.4861  501.774   9.2200  530.178   9.1262  223.992   2.0581  230.245   1.9818 -6.253189 2.857182 
1 1 1    3    1   24 o  187.870   1.4066  352.892   5.2819  350.591   7.3315  355.375   7.6161  187.233   1.9579  188.506   2.0201 -1.272888 2.813204 
1 1 1    3    1   25 o  632.536   3.0925  4001.48   39.113  3962.58   54.639  4042.36   56.016  629.385   4.3407  635.686   4.4059 -6.300842 6.184966 
1 1 1    3    1   26 o  489.223   2.4134  2393.54   23.611  2413.72   33.686  2374.06   33.104  491.249   3.4286  487.197   3.3974 4.051727 4.826791 
1 1 1    3    1   27 o  309.249   2.0027  955.239   12.347  971.460   18.270  941.602   16.752  311.661   2.9311  306.837   2.7298 4.824066 4.005378 
1 1 1    3    1   28 o  474.131   2.5238  2251.23   23.746  2271.05   31.742  2226.05   35.784  476.510   3.3307  471.752   3.7926 4.757660 5.047565 
1 1 1    3    1   29 o  343.958   1.7742  1183.10   12.194  1185.96   17.636  1180.47   16.878  344.357   2.5607  343.560   2.4563 0.7962952 3.548349 
1 1 1    3    1   30 o  555.233   2.8455  3080.14   31.563  3160.01   45.947  3008.77   43.432  562.037   4.0875  548.429   3.9597 13.60773 5.690924 
1 1 1    3    1   31 o  726.489   3.6981  5274.96   53.670  5155.15   73.819  5409.30   78.168  717.757   5.1424  735.221   5.3159 -17.46368 7.396147 
1 1 1    3    1   32 o  154.408   1.0366  238.383   3.1999  236.637   4.4595  240.236   4.5943  153.826   1.4495  154.991   1.4821 -1.165039 2.073120 
1 1 1    3    1   33 o   44.822   1.7693   20.069   1.5826   19.751   2.1604   20.439   2.3250   44.438   2.4307   45.205   2.5716 -0.7669601 3.538606 
1 1 1    3    1   34 o  416.993   2.2605  1738.39   18.842  1711.48   26.141  1767.48   27.184  413.638   3.1599  420.347   3.2335 -6.708862 4.521088 
1 1 1    3    1   35 o  260.822   1.5607  680.398   8.1412  681.906   11.508  678.886   11.518  261.111   2.2037  260.532   2.2106 0.5791016 3.121387 
1 1 1    3    1   36 o  265.139   1.5767  703.039   8.3597  698.105   11.703  708.181   11.946  264.190   2.2149  266.089   2.2447 -1.899109 3.153450 
1 1 1    3    1   37 f  237.652   1.4953  566.729   7.0718  544.090   10.412  586.117   9.6352  233.229   2.2322  242.075   1.9901 -8.846100 2.990510 
1 1 1    3    1   38 o  198.472   1.1756  393.903   4.6610  392.517   6.4303  395.437   6.7657  198.105   1.6229  198.839   1.7013 -0.7339630 2.351251 
1 1 1    3    1   39 o  118.971   0.9528  141.326   2.2644  136.916   3.1124  146.286   3.3007  117.003   1.3300  120.940   1.3646 -3.936790 1.905556 
1 1 1    3    1   40 o  134.605   0.9728  180.516   2.6106  189.671   3.8824  172.960   3.5271  137.708   1.4097  131.503   1.3411 6.205017 1.945665 
1 1 1    3    1   41 o  244.146   1.3774  596.157   6.7242  603.670   9.6317  589.013   9.3916  245.645   1.9605  242.646   1.9353 2.999161 2.754762 
1 1 1    3    1   42 o   57.180   1.1243   32.341   1.2745   35.394   1.9654   30.125   1.6743   59.481   1.6521   54.878   1.5255 4.603703 2.248689 
1 1 1    3    1   43 o  316.815   1.6500  1002.88   10.438  1033.38   15.285  976.227   14.289  321.316   2.3784  312.315   2.2875 9.001801 3.299965 
1 1 1    3    1   44 o   66.016   0.8229   43.581   1.0838   43.746   1.5910   43.438   1.4805   66.132   1.2029   65.900   1.1233 0.2318192 1.645854 
1 1 1    3    1   45 o  118.839   0.7829  141.442   1.8584  136.439   2.6647  146.180   2.5932  116.789   1.1408  120.888   1.0726 -4.099030 1.565850 
1 1 1    3    1   46 o   95.930   0.8116   92.595   1.4957   90.108   2.4718   94.032   1.8787   94.903   1.3023   96.957   0.9688 -2.054474 1.623113 
1 1 1    3    1   47 o  158.410   0.8776  249.479   2.7570  262.810   4.2236  239.582   3.6392  162.070   1.3030  154.750   1.1758 7.320068 1.755121 
1 1 1    3    1   48 o   96.430   0.6615   93.003   1.2753   89.554   1.7912   96.548   1.8160   94.617   0.9466   98.243   0.9243 -3.625923 1.322975 
1 1 1    3    1   49 o   53.335   0.7424   27.910   0.7734   30.949   1.2607   26.076   0.9794   55.616   1.1334   51.054   0.9591 4.562092 1.484779 
1 1 1    3    1   50 o   85.625   0.6110   73.318   1.0448   73.778   1.5213   72.907   1.4374   85.878   0.8857   85.371   0.8419 0.5070190 1.221976 
1 1 1    3    1   51 o   55.960   0.6511   31.264   0.7206   31.769   1.1092   30.894   0.9478   56.349   0.9843   55.571   0.8527 0.7772942 1.302281 
1 1 1    3    1   52 o  119.733   0.7103  143.315   1.7001  138.966   2.3594  148.011   2.4520  117.846   1.0010  121.620   1.0080 -3.774132 1.420640 
1 1 1    3    1   53 o  109.191   0.6812  118.890   1.4765  122.633   2.2436  116.030   1.9610  110.698   1.0134  107.684   0.9106 3.013290 1.362382 
1 1 1    3    1   54 o   65.459   0.5967   43.005   0.7784   40.966   1.1329   44.829   1.0713   63.983   0.8853   66.936   0.8002 -2.953251 1.193387 
1 1 1    3    1   55 o   56.042   0.5891   31.560   0.6568   29.881   0.9639   33.016   0.8975   54.642   0.8820   57.442   0.7812 -2.799915 1.178243 
1 1 1    3    1   56 o   17.829   1.3251   3.2229   0.4616   3.0377   0.7238   3.3498   0.5993   17.385   2.0819   18.273   1.6399 -0.8887405 2.650144 
1 1 1    3    1   57 o   34.930   0.6899   12.252   0.4722   12.046   0.7434   12.391   0.6114   34.678   1.0719   35.182   0.8689 -0.5040855 1.379829 
1 1 1    3    1   58 o   79.303   0.5448   62.586   0.8604   66.860   1.2905   59.166   1.1544   81.724   0.7895   76.882   0.7508 4.841827 1.089507 
1 1 1    3    1   59 o   19.047   1.0275   3.7442   0.3765   3.2256   0.5972   4.0862   0.4850   17.909   1.6673   20.185   1.2013 -2.275581 2.055008 
1 1 1    3    1   60 o   22.525   0.8448   5.1810   0.3727   4.5634   0.5669   5.6513   0.4947   21.312   1.3300   23.738   1.0419 -2.426172 1.689528 
1 1 1    3    1   61 o   38.239   0.5079   14.653   0.3833   14.598   0.5915   14.694   0.5032   38.172   0.7748   38.307   0.6569 -0.1350822 1.015754 
1 1 1    3    1   62 o   14.881   1.1803   2.2395   0.3470   2.2371   0.5339   2.2413   0.4564   14.861   1.7964   14.901   1.5316 -0.3992844E-01 2.360695 
1 1 1    3    1   63 f   11.016   1.4265   1.3535   0.2938   0.8276   0.4439   1.7636   0.3920   8.8255   2.4365   13.206   1.4841 -4.380636 2.852961 
1 1 1    3    1   64 o   16.270   0.8221   2.7957   0.2533   2.1929   0.4021   3.1926   0.3263   14.720   1.3657   17.820   0.9154 -3.099567 1.644134 
1 1 1    3    1   65 o   10.445   1.2848   1.1353   0.2628   1.0826   0.3671   1.1908   0.3763   10.109   1.8857   10.781   1.7454 -0.6716156 2.569530 
1 1 1    3    1   66 o   16.068   0.6978   2.6605   0.2190   2.2940   0.3332   2.9392   0.2906   15.054   1.1066   17.083   0.8505 -2.028370 1.395641 
1 1 1    3    1   67 o   18.605   0.5253   3.5971   0.1852   3.1091   0.3042   3.8848   0.2335   17.546   0.8667   19.665   0.5938 -2.118225 1.050638 
1 1 1    3    1   68 o   7.9356   1.1016   0.6412   0.1636   0.8197   0.2752   0.5435   0.2035   8.7441   1.6344   7.1271   1.4775 1.616954 2.203271 
1 1 1    3    1   69 o   13.638   0.5787   1.9339   0.1462   1.7478   0.2544   2.0256   0.1786   13.099   0.9710   14.177   0.6299 -1.077498 1.157389 
1 1 1    3    1   70 f   4.5778   1.1730   0.1651   0.1351   0.3074   0.2309   0.0910   0.1666   5.4009   1.8118   3.7546   1.4903 1.646249 2.345937 
1 1 1    3    1   71 o   9.3390   0.6823   0.8944   0.1212   0.9170   0.2069   0.8826   0.1495   9.3845   1.1023   9.2934   0.8043 0.9111595E-01 1.364552 
1 1 1    3    1   72 o   7.3098   0.8481   0.6281   0.1080   0.4375   0.1843   0.7279   0.1334   6.2027   1.4998   8.4170   0.7923 -2.214308 1.696173 
1 1 1    3    1   73 o   3.4319   0.9436   0.0294   0.0974   0.2178   0.1654  -0.0707   0.1205   4.4632   1.5331   2.4006   1.1005 2.062639 1.887196 
1 1 1    3    1   74 o   17.091   0.2637   2.9997   0.0839   2.8004   0.1460   3.0979   0.1025   16.630   0.4391   17.552   0.2920 -0.9222946 0.5273537 
1 1 1    3    1   75 o   4.1892   0.8338   0.2113   0.0724   0.1556   0.1299   0.2364   0.0871   3.7754   1.3522   4.6030   0.9761 -0.8275373 1.667670 
1 1 1    3    1   76 o   6.2316   0.5962   0.4167   0.0676   0.4287   0.1245   0.4116   0.0805   6.1955   1.0045   6.2676   0.6424 -0.7215071E-01 1.192355 
1 1 1    3    1   77 o   4.3361   0.7507   0.2238   0.0619   0.2101   0.1095   0.2302   0.0750   4.1351   1.2324   4.5371   0.8577 -0.4019847 1.501446 
1 1 1    3    1   78 o   2.1733   0.6734   0.0034   0.0531  -0.0173   0.0960   0.0125   0.0638   2.2725   1.0187   2.0741   0.8810 0.1983273 1.346805 
1 1 1    3    1   79 f   3.4873   0.6114   0.1487   0.0435   0.0838   0.0777   0.1784   0.0525   2.8543   1.0434   4.1204   0.6377 -1.266138 1.222811 
1 1 1    3    1   80 o   5.9951   0.2874   0.3464   0.0240   0.3964   0.0656   0.3387   0.0258   6.1884   0.5302   5.8018   0.2220 0.3866253 0.5748496 
1 1 1    3    1   81 o   3.6941   0.5304   0.1505   0.0352   0.1433   0.0648   0.1535   0.0419   3.5409   0.9106   3.8473   0.5443 -0.3064139 1.060865 
1 1 1    3    1   82 o   2.5211   0.6398   0.0586   0.0414   0.0908   0.0638   0.0353   0.0544   2.8732   0.9525   2.1689   0.8545 0.7043602 1.279622 
1 1 1    3    1   83 o   2.8244   0.6445   0.0887   0.0392   0.0705   0.0780   0.0949   0.0454   2.7269   1.0357   2.9219   0.7672 -0.1949782 1.288958 
1 1 1    3    2    0 o  172.397   1.1376  297.287   5.5462  297.287   5.5462  297.287   5.5462  172.397   1.6089  172.397   1.6089 0.000000 0.000000 
1 1 1    3    2    1 o  880.020   4.2761  7745.46   75.244  7666.68  105.112  7828.27  107.761  875.433   6.0034  884.607   6.0909 -9.173279 8.552197 
1 1 1    3    2    2 o   80.149   1.0110   64.089   1.6187   68.112   2.3543   60.483   2.2291   82.529   1.4264   77.770   1.4331 4.759193 2.021979 
1 1 1    3    2    3 o  690.511   3.3664  4769.12   46.491  4770.54   65.742  4767.70   65.753  690.614   4.7597  690.408   4.7619 0.2062378 6.732791 
1 1 1    3    2    4 o  473.273   2.3312  2235.25   22.022  2167.98   30.039  2313.42   32.381  465.593   3.2258  480.954   3.3663 -15.36151 4.662406 
1 1 1    3    2    5 o  699.988   3.4119  4899.97   47.758  4946.30   68.304  4855.66   66.801  703.223   4.8565  696.752   4.7937 6.471313 6.823882 
1 1 1    3    2    6 o  111.753   1.2716  124.745   2.8276  126.307   4.2291  123.483   3.8026  112.385   1.8815  111.121   1.7110 1.263412 2.543150 
1 1 1    3    2    7 o  1001.55   4.8573 10033.91   97.286 10104.90  138.747  9965.26  136.449  1005.03   6.9026  998.068   6.8357 6.964966 9.714554 
1 1 1    3    2    8 o  632.108   3.0856  3996.19   39.009  3991.02   55.082  4001.39   55.252  631.698   4.3598  632.518   4.3676 -0.8200073 6.171245 
1 1 1    3    2    9 o  1305.76   6.3251 17060.28  165.180 17108.38  234.352 17012.78  232.854  1307.59   8.9612  1303.94   8.9289 3.655762 12.65025 
1 1 1    3    2   10 o  1096.68   5.4376 12028.86  119.096 11969.45  163.906 12095.32  173.344  1093.82   7.4923  1099.53   7.8826 -5.711548 10.87524 
1 1 1    3    2   11 o  678.939   3.3889  4611.41   45.995  4646.95   64.205  4573.93   65.924  681.629   4.7097  676.248   4.8742 5.380615 6.777849 
1 1 1    3    2   12 o  651.244   3.4085  4241.67   44.339  4235.92   61.157  4248.03   64.375  650.782   4.6988  651.706   4.9390 -0.9241943 6.817005 
1 1 1    3    2   13 f  661.812   3.5422  4380.88   46.885  4370.32   66.101  4391.56   66.513  661.010   5.0000  662.614   5.0190 -1.603943 7.084490 
1 1 1    3    2   14 o  175.579   1.2119  308.556   4.2513  315.585   5.9224  301.083   6.1065  177.644   1.6669  173.515   1.7596 4.129807 2.423834 
1 1 1    3    2   15 o  649.300   3.4823  4217.08   45.219  4194.40   63.512  4240.40   64.395  647.531   4.9041  651.070   4.9453 -3.539246 6.964673 
1 1 1    3    2   16 o  249.561   1.5097  622.445   7.5218  629.645   10.997  616.116   10.311  250.915   2.1914  248.206   2.0771 2.709045 3.019369 
1 1 1    3    2   17 o  327.555   1.8371  1073.11   12.035  1074.99   17.033  1071.23   17.007  327.842   2.5978  327.269   2.5983 0.5736389 3.674187 
1 1 1    3    2   18 o  653.912   3.5065  4277.15   45.841  4342.42   65.958  4216.16   63.755  658.731   5.0064  649.093   4.9111 9.638916 7.013080 
1 1 1    3    2   19 o   77.903   1.2508   60.607   1.9474   58.272   2.6933   63.166   2.8191   76.333   1.7642   79.473   1.7736 -3.140808 2.501633 
1 1 1    3    2   20 o  533.283   3.0552  2846.71   32.409  2833.29   48.359  2857.64   43.666  532.127   4.5440  534.440   4.0853 -2.312805 6.110383 
1 1 1    3    2   21 o  234.849   1.6324  551.580   7.6551  552.399   11.151  550.850   10.528  235.013   2.3723  234.686   2.2430 0.3278198 3.264822 
1 1 1    3    2   22 f  147.573   1.2229  216.346   3.5095  211.775   4.4463  223.899   5.7159  145.521   1.5277  149.626   1.9101 -4.104980 2.445890 
1 1 1    3    2   23 o  188.535   1.3929  355.367   5.2510  345.374   7.3569  365.745   7.4971  185.834   1.9794  191.237   1.9602 -5.402252 2.785730 
1 1 1    3    2   24 o  306.891   2.0886  943.077   12.689  949.857   16.822  934.126   19.328  308.176   2.7293  305.605   3.1622 2.570007 4.177208 
1 1 1    3    2   25 o  611.376   3.2041  3739.12   39.139  3739.31   56.621  3738.95   54.164  611.386   4.6305  611.367   4.4298 0.1953125E-01 6.408152 
1 1 1    3    2   26 o  609.468   3.0548  3716.29   37.213  3735.23   51.799  3696.10   53.498  611.076   4.2383  607.860   4.4005 3.216553 6.109654 
1 1 1    3    2   27 o  815.891   4.3747  6658.99   70.980  6642.88   95.371  6679.00  106.274  814.812   5.8523  816.971   6.5041 -2.159241 8.749478 
1 1 1    3    2   28 o  243.467   1.6343  591.416   7.9257  607.792   11.818  578.032   10.684  246.522   2.3970  240.413   2.2221 6.109283 3.268551 
1 1 1    3    2   29 o  269.726   1.6743  727.081   9.0188  736.757   13.157  718.505   12.387  271.417   2.4237  268.035   2.3107 3.381744 3.348696 
1 1 1    3    2   30 o  494.208   2.5447  2443.12   25.152  2447.83   35.614  2438.45   35.527  494.682   3.5996  493.734   3.5978 0.9485779 5.089328 
1 1 1    3    2   31 o  230.187   1.9144  527.972   8.7884  555.468   13.034  505.049   11.901  235.661   2.7654  224.713   2.6480 10.94800 3.828727 
1 1 1    3    2   32 o  533.363   2.9472  2843.27   31.341  2811.37   42.573  2881.02   46.309  530.109   4.0155  536.617   4.3149 -6.508423 5.894307 
1 1 1    3    2   33 o  447.858   2.4213  2005.82   21.682  2031.09   31.095  1981.91   30.249  450.601   3.4504  445.114   3.3979 5.487152 4.842618 
1 1 1    3    2   34 o  335.125   2.0073  1123.77   13.446  1110.50   19.286  1136.31   18.755  333.198   2.8941  337.052   2.7822 -3.854065 4.014524 
1 1 1    3    2   35 o  579.805   3.1069  3363.40   36.020  3330.96   50.355  3397.39   51.547  576.945   4.3639  582.665   4.4234 -5.719666 6.213714 
1 1 1    3    2   36 o  314.287   1.8903  986.481   11.837  1005.76   17.594  970.540   15.999  317.084   2.7744  311.490   2.5682 5.593719 3.780584 
1 1 1    3    2   37 o  273.023   1.8702  751.932   9.8073  722.807   16.163  768.905   12.338  268.789   3.0066  277.256   2.2251 -8.467712 3.740383 
1 1 1    3    2   38 o  285.409   1.5611  811.958   8.8633  788.589   11.861  841.503   13.337  280.779   2.1122  290.039   2.2992 -9.259705 3.122147 
1 1 1    3    2   39 o  164.787   1.0079  271.362   3.3180  266.946   4.5704  276.282   4.8247  163.372   1.3988  166.203   1.4514 -2.831253 2.015748 
1 1 1    3    2   40 o  260.986   1.3933  681.355   7.2715  678.745   10.194  684.059   10.375  260.478   1.9568  261.494   1.9839 -1.016174 2.786517 
1 1 1    3    2   41 o  338.042   1.7554  1142.41   11.856  1120.06   16.347  1167.22   17.222  334.560   2.4430  341.524   2.5214 -6.963959 3.510801 
1 1 1    3    2   42 o  171.802   1.3012  295.137   4.4619  297.800   6.5370  292.813   6.1051  172.525   1.8945  171.079   1.7843 1.445847 2.602475 
1 1 1    3    2   43 o   97.036   0.8642   93.052   1.6235   98.603   2.6884   89.866   2.0369   99.284   1.3539   94.788   1.0745 4.495720 1.728435 
1 1 1    3    2   44 o  236.039   1.2049  557.440   5.6876  555.067   7.9971  559.869   8.0907  235.531   1.6977  236.547   1.7102 -1.015747 2.409739 
1 1 1    3    2   45 o   60.319   0.7728   36.303   0.9311   34.377   1.2798   38.469   1.3571   58.623   1.0916   62.014   1.0942 -3.390957 1.545584 
1 1 1    3    2   46 o   38.760   1.0595   14.929   0.8147   15.824   1.2475   14.263   1.0757   39.766   1.5686   37.755   1.4246 2.011078 2.118932 
1 1 1    3    2   47 o  133.643   0.7709  178.563   2.0585  181.062   2.9859  176.301   2.8417  134.532   1.1097  132.754   1.0703 1.778702 1.541755 
1 1 1    3    2   48 o  172.924   0.9115  299.216   3.1522  299.408   4.4869  299.029   4.4294  172.979   1.2969  172.870   1.2811 0.1081238 1.823011 
1 1 1    3    2   49 o   47.150   0.7660   22.438   0.7119   20.963   1.0828   23.561   0.9449   45.771   1.1828   48.530   0.9735 -2.758736 1.531901 
1 1 1    3    2   50 o   76.419   0.7409   59.258   1.0744   55.742   1.8071   61.180   1.3362   74.634   1.2106   78.204   0.8543 -3.570076 1.481707 
1 1 1    3    2   51 o  117.787   0.7027  138.788   1.6537  139.457   2.3957  138.180   2.2856  118.057   1.0146  117.518   0.9724 0.5389938 1.405392 
1 1 1    3    2   52 o  124.169   0.7170  154.285   1.7804  151.547   2.5130  157.046   2.5229  123.062   1.0210  125.276   1.0069 -2.214005 1.433999 
1 1 1    3    2   53 o  118.231   0.6863  139.747   1.6199  142.079   2.3716  137.707   2.2179  119.152   0.9952  117.309   0.9453 1.843216 1.372608 
1 1 1    3    2   54 o   90.595   0.5877   81.943   1.0601   83.996   1.5835   80.275   1.4270   91.619   0.8642   89.571   0.7966 2.047882 1.175304 
1 1 1    3    2   55 o   64.695   0.7725   43.542   0.8771   38.460   1.6631   45.500   1.0323   61.957   1.3421   67.433   0.7654 -5.475639 1.545042 
1 1 1    3    2   56 o   29.949   0.7677   8.9341   0.4546   9.2902   0.7036   8.6791   0.5955   30.455   1.1552   29.442   1.0114 1.013298 1.535374 
1 1 1    3    2   57 f   14.286   1.4442   2.0177   0.4080   2.2919   0.6380   1.8280   0.5307   15.089   2.1141   13.482   1.9681 1.607438 2.888366 
1 1 1    3    2   58 o   18.987   1.0383   3.6648   0.3852   3.3820   0.6001   3.8629   0.5023   18.348   1.6354   19.627   1.2798 -1.278811 2.076616 
1 1 1    3    2   59 o   84.063   0.5760   70.323   0.9324   72.390   1.5538   69.159   1.1656   85.007   0.9139   83.119   0.7012 1.887978 1.151915 
1 1 1    3    2   60 o   39.701   0.5358   15.648   0.4030   16.215   0.6973   15.363   0.4939   40.227   0.8667   39.175   0.6304 1.052418 1.071656 
1 1 1    3    2   61 o   34.500   0.5498   12.190   0.3697   10.483   0.5661   13.459   0.4882   32.338   0.8752   36.662   0.6658 -4.323185 1.099682 
1 1 1    3    2   62 o   15.888   1.0472   2.5425   0.3315   2.6008   0.4929   2.4943   0.4480   16.048   1.5356   15.727   1.4243 0.3214874 2.094439 
1 1 1    3    2   63 o   18.105   0.8170   3.3537   0.2816   3.1209   0.4686   3.4852   0.3522   17.585   1.3325   18.625   0.9456 -1.040323 1.633915 
1 1 1    3    2   64 o   23.893   0.5617   5.7851   0.2472   5.5973   0.4434   5.8698   0.2978   23.589   0.9398   24.197   0.6154 -0.6080322 1.123345 
1 1 1    3    2   65 o   10.262   1.2061   1.1814   0.2249   0.7880   0.3534   1.4490   0.2915   8.5587   2.0818   11.964   1.2183 -3.405722 2.412103 
1 1 1    3    2   66 o   29.644   0.3658   8.8309   0.2082   8.7434   0.3460   8.8805   0.2606   29.517   0.5862   29.771   0.4376 -0.2538452 0.7315280 
1 1 1    3    2   67 o   21.073   0.4317   4.3904   0.1721   4.6846   0.3005   4.2467   0.2100   21.574   0.6964   20.571   0.5105 1.002264 0.8634627 
1 1 1    3    2   68 o   26.239   0.3319   6.8699   0.1620   7.0182   0.2895   6.8023   0.1955   26.428   0.5477   26.051   0.3751 0.3761444 0.6638675 
1 1 1    3    2   69 o   3.7098   1.1194   0.0188   0.1446  -0.1196   0.2571   0.0827   0.1749   3.6252   1.6441   3.7945   1.5196 -0.1693690 2.238826 
1 1 1    3    2   70 o   9.3085   0.8038   0.9294   0.1305   0.8266   0.2485   0.9686   0.1533   8.8573   1.4025   9.7596   0.7856 -0.9023733 1.607561 
1 1 1    3    2   71 o   5.2470   0.9778   0.3376   0.1194   0.0345   0.2231   0.4593   0.1414   3.8459   1.6411   6.6480   1.0636 -2.802186 1.955650 
1 1 1    3    2   72 o   4.6437   1.0703   0.1988   0.1079   0.3556   0.1999   0.1344   0.1282   5.5526   1.6672   3.7349   1.3426 1.817683 2.140573 
1 1 1    3    2   73 o   12.029   0.4236   1.5200   0.0912   1.3726   0.1680   1.5816   0.1086   11.547   0.7275   12.511   0.4340 -0.9636869 0.8471168 
1 1 1    3    2   74 f   3.0052   0.9146  -0.0002   0.0923   0.0919   0.1686  -0.0396   0.1103   3.6085   1.4737   2.4019   1.0838 1.206581 1.829299 
1 1 1    3    2   75 f   2.6747   0.8319   0.0038   0.0826  -0.0666   0.1551   0.0317   0.0976   2.7099   1.2448   2.6396   1.1038 0.7033253E-01 1.663701 
1 1 1    3    2   76 o   4.7416   0.8127   0.2550   0.0692   0.2993   0.1363   0.2397   0.0802   4.8671   1.3527   4.6161   0.9013 0.2509317 1.625453 
1 1 1    3    2   77 o   3.4948   0.8472   0.1041   0.0613   0.2419   0.1349   0.0682   0.0688   4.3464   1.3822   2.6432   0.9801 1.703213 1.694408 
1 1 1    3    2   78 o   3.0039   0.7768   0.0509   0.0550   0.1950   0.1168   0.0098   0.0624   3.9731   1.2885   2.0346   0.8681 1.938482 1.553616 
1 1 1    3    2   79 o   2.9147   0.6966   0.0955   0.0473   0.0577   0.0919   0.1092   0.0552   2.7187   1.0964   3.1107   0.8596 -0.3920050 1.393172 
1 1 1    3    2   80 o   5.1505   0.2944   0.2713   0.0276   0.2716   0.0328   0.2704   0.0508   5.1795   0.3164   5.1214   0.4964 0.5810070E-01 0.5887047 
1 1 1    3    2   81 o   3.2119   0.5861   0.1242   0.0468  -0.0015   0.0794   0.1912   0.0580   2.1724   0.9533   4.2514   0.6821 -2.078984 1.172187 
1 1 1    3    2   82 o   2.6423   0.6925   0.0533   0.0495   0.1163   0.0807   0.0153   0.0626   3.2013   1.0707   2.0833   0.8784 1.117998 1.384950 
1 1 1    3    2   83 o   2.7431   0.6962   0.0726   0.0446   0.0939   0.0854   0.0645   0.0523   2.9906   1.0939   2.4957   0.8615 0.4949405 1.392428 
1 1 1    3    3    0 o  607.069   3.1085  3686.24   53.367  3686.24   53.367  3686.24   53.367  607.069   4.3960  607.069   4.3960 0.000000 0.000000 
1 1 1    3    3    1 o  949.134   4.6087  9011.78   87.483  9048.50  124.339  8975.79  123.110  951.047   6.5370  947.221   6.4985 3.826599 9.217487 
1 1 1    3    3    2 o  257.705   1.3592  664.126   7.0055  666.549   9.9393  661.734   9.8756  258.172   1.9249  257.237   1.9195 0.9343262 2.718471 
1 1 1    3    3    3 o  636.155   3.1118  4047.47   39.590  4066.27   56.280  4029.04   55.703  637.618   4.4133  634.693   4.3882 2.925171 6.223624 
1 1 1    3    3    4 o  330.337   1.9411  1091.06   12.822  1079.88   17.925  1102.77   18.348  328.604   2.7275  332.069   2.7626 -3.464813 3.882152 
1 1 1    3    3    5 o  658.967   3.2200  4338.89   42.400  4437.91   61.536  4249.39   58.504  666.117   4.6190  651.818   4.4877 14.29865 6.440092 
1 1 1    3    3    6 o  368.545   2.0868  1353.74   15.296  1400.55   23.032  1316.80   20.461  374.225   3.0773  362.865   2.8193 11.35995 4.173499 
1 1 1    3    3    7 f  452.935   2.4051  2052.00   21.771  2060.07   30.244  2043.32   31.364  453.860   3.3319  452.010   3.4694 1.850403 4.810234 
1 1 1    3    3    8 o  561.822   2.7578  3156.09   30.981  3123.89   43.291  3189.89   44.355  558.886   3.8730  564.758   3.9269 -5.872070 5.515510 
1 1 1    3    3    9 o  492.692   2.4321  2427.56   23.965  2416.70   33.717  2438.66   34.068  491.578   3.4295  493.806   3.4495 -2.228760 4.864246 
1 1 1    3    3   10 o  124.790   1.1142  155.517   2.7738  152.941   3.7755  158.538   4.0886  123.668   1.5265  125.911   1.6236 -2.242531 2.228488 
1 1 1    3    3   11 o  293.189   1.8778  858.014   10.896  848.599   14.368  870.760   16.716  291.300   2.4661  295.077   2.8326 -3.776764 3.755667 
1 1 1    3    3   12 o  642.221   3.1409  4124.12   40.333  4079.78   56.308  4170.85   57.800  638.678   4.4082  645.765   4.4754 -7.087036 6.281783 
1 1 1    3    3   13 f  680.550   3.3992  4633.55   46.242  4664.52   64.486  4600.77   66.346  682.894   4.7215  678.206   4.8913 4.687927 6.798373 
1 1 1    3    3   14 o  493.368   2.4929  2435.01   24.585  2450.12   34.255  2418.96   35.305  494.948   3.4605  491.788   3.5894 3.159912 4.985881 
1 1 1    3    3   15 o  238.109   1.3196  567.191   6.2795  572.570   8.7375  561.445   9.0308  239.277   1.8258  236.941   1.9057 2.336578 2.639188 
1 1 1    3    3   16 o  180.897   1.1027  327.304   3.9832  328.120   5.4827  326.393   5.7965  181.136   1.5134  180.658   1.6043 0.4779358 2.205478 
1 1 1    3    3   17 o  276.993   1.5959  767.301   8.8397  763.773   12.393  770.956   12.612  276.345   2.2423  277.641   2.2713 -1.295898 3.191707 
1 1 1    3    3   18 o  334.829   1.9321  1121.74   12.933  1138.96   18.128  1103.89   18.457  337.449   2.6860  332.210   2.7779 5.238312 3.864133 
1 1 1    3    3   19 o  392.092   2.3586  1537.25   18.454  1546.78   27.066  1528.97   25.227  393.223   3.4415  390.961   3.2263 2.261688 4.717300 
1 1 1    3    3   20 o  578.309   3.0455  3346.25   35.185  3347.40   48.619  3344.98   50.982  578.421   4.2027  578.197   4.4087 0.2236328 6.090946 
1 1 1    3    3   21 o   94.132   1.4647   88.089   2.7308   92.299   4.2034   85.014   3.5921   96.066   2.1878   92.198   1.9481 3.868126 2.929367 
1 1 1    3    3   22 o  456.161   2.4317  2080.96   22.149  2073.59   30.443  2089.25   32.286  455.306   3.3432  457.015   3.5322 -1.709320 4.863470 
1 1 1    3    3   23 o  324.164   1.9453  1052.09   12.532  1061.03   16.840  1040.99   18.761  325.711   2.5851  322.616   2.9077 3.095093 3.890677 
1 1 1    3    3   24 o  310.025   2.0245  961.915   12.545  988.483   17.602  934.491   17.883  314.379   2.7995  305.671   2.9253 8.708496 4.049019 
1 1 1    3    3   25 o  802.541   4.2897  6444.67   68.854  6448.36   97.414  6440.99   97.333  802.770   6.0674  802.312   6.0658 0.4584961 8.579462 
1 1 1    3    3   26 o  124.076   1.3483  154.120   3.3259  155.487   4.4766  152.437   4.9688  124.691   1.7951  123.461   2.0123 1.229965 2.696593 
1 1 1    3    3   27 f  470.369   2.6205  2211.82   24.592  2196.92   33.570  2229.09   36.127  468.663   3.5814  472.075   3.8265 -3.411560 5.241020 
1 1 1    3    3   28 o  563.550   3.5147  3169.17   38.143  3147.43   47.786  3207.33   63.318  560.927   4.2595  566.173   5.5918 -5.245667 7.029344 
1 1 1    3    3   29 o  489.002   2.8786  2387.46   28.022  2346.34   37.704  2438.19   41.883  484.314   3.8925  493.689   4.2419 -9.374756 5.757202 
1 1 1    3    3   30 o  218.836   1.7161  477.001   7.3757  489.157   11.651  468.872   9.5279  221.151   2.6342  216.522   2.2002 4.628723 3.432209 
1 1 1    3    3   31 o  539.696   2.9015  2913.92   31.318  2926.23   44.456  2901.79   44.125  540.828   4.1100  538.565   4.0966 2.263000 5.802927 
1 1 1    3    3   32 o  420.874   2.1853  1771.69   18.394  1783.77   26.164  1759.88   25.865  422.292   3.0979  419.456   3.0832 2.836334 4.370661 
1 1 1    3    3   33 o  454.341   2.5283  2065.21   22.970  2018.35   32.459  2112.21   32.510  449.176   3.6131  459.505   3.5376 -10.32825 5.056587 
1 1 1    3    3   34 o  193.870   1.2673  375.509   4.9013  381.133   7.2161  370.693   6.6782  195.215   1.8482  192.524   1.7344 2.691040 2.534564 
1 1 1    3    3   35 o   67.107   1.3450   45.062   1.8041   44.263   2.5829   45.823   2.5209   66.525   1.9413   67.688   1.8621 -1.162949 2.689993 
1 1 1    3    3   36 o   97.859   1.3067   95.159   2.5415  101.108   3.8575   90.596   3.3784  100.544   1.9183   95.175   1.7748 5.369095 2.613423 
1 1 1    3    3   37 o  176.252   1.2208  310.170   4.2672  306.727   5.6632  314.692   6.4905  175.124   1.6169  177.380   1.8296 -2.255753 2.441655 
1 1 1    3    3   38 f  361.453   1.8809  1304.27   13.569  1265.74   18.498  1349.15   19.965  355.690   2.6003  367.215   2.7184 -11.52478 3.761845 
1 1 1    3    3   39 o  210.633   1.2149  443.864   5.1169  437.530   7.2736  450.070   7.1997  209.144   1.7389  212.121   1.6971 -2.977234 2.429780 
1 1 1    3    3   40 o  259.807   1.3898  674.554   7.2130  661.490   9.9259  689.173   10.500  257.146   1.9300  262.468   2.0002 -5.321869 2.779539 
1 1 1    3    3   41 o  221.800   1.2367  491.346   5.4733  503.179   8.0569  481.205   7.4586  224.273   1.7962  219.326   1.7003 4.947342 2.473367 
1 1 1    3    3   42 o  183.938   1.0041  338.371   3.6933  342.947   5.2688  333.949   5.1786  185.161   1.4228  182.716   1.4171 2.444962 2.008102 
1 1 1    3    3   43 o  101.569   1.0444  103.041   1.9966  103.673   3.4761  102.730   2.4391  101.795   1.7074  101.343   1.2034 0.4515381 2.088879 
1 1 1    3    3   44 o   75.684   0.7879   56.898   1.1791   59.852   1.8284   54.796   1.5428   77.353   1.1819   74.016   1.0422 3.337166 1.575758 
1 1 1    3    3   45 o   82.994   0.7693   68.972   1.2750   70.401   1.7661   67.417   1.8426   83.893   1.0526   82.095   1.1223 1.798828 1.538641 
1 1 1    3    3   46 o   72.391   0.6961   52.419   1.0078   52.352   1.4247   52.486   1.4257   72.344   0.9847   72.437   0.9841 -0.9201050E-01 1.392159 
1 1 1    3    3   47 o   35.242   1.0090   12.457   0.7087   12.047   1.0368   12.816   0.9709   34.696   1.4942   35.788   1.3564 -1.091885 2.018042 
1 1 1    3    3   48 o   41.267   0.8688   16.748   0.7088   18.946   1.1099   15.235   0.9210   43.513   1.2754   39.021   1.1802 4.491829 1.737654 
1 1 1    3    3   49 o  105.151   0.7114  110.920   1.4905  106.496   2.1780  114.817   2.0440  103.172   1.0555  107.131   0.9540 -3.959496 1.422741 
1 1 1    3    3   50 o   95.788   0.6367   91.803   1.2197   90.545   1.7306   93.044   1.7192   95.135   0.9096   96.440   0.8913 -1.304543 1.273495 
1 1 1    3    3   51 o   48.378   0.6929   23.460   0.6679   22.878   0.9811   23.962   0.9118   47.817   1.0259   48.939   0.9316 -1.122204 1.385774 
1 1 1    3    3   52 o   76.757   0.6550   59.443   0.9877   56.123   1.5244   61.845   1.2968   74.889   1.0178   78.624   0.8247 -3.734573 1.309937 
1 1 1    3    3   53 o   34.445   0.7955   11.644   0.5412   13.357   0.8513   10.482   0.7011   36.528   1.1652   32.362   1.0832 4.166344 1.590954 
1 1 1    3    3   54 o   65.134   0.6788   43.477   0.8327   39.316   1.4062   45.724   1.0334   62.666   1.1220   67.601   0.7644 -4.934925 1.357612 
1 1 1    3    3   55 o   30.500   0.7817   9.3677   0.4690   9.0083   0.7249   9.6264   0.6151   29.990   1.2085   31.010   0.9917 -1.019871 1.563314 
1 1 1    3    3   56 o   56.821   0.5176   32.229   0.5841   32.956   0.8841   31.666   0.7780   57.386   0.7703   56.256   0.6915 1.130318 1.035169 
1 1 1    3    3   57 o   35.212   0.6119   12.492   0.4200   12.052   0.6679   12.780   0.5401   34.691   0.9626   35.733   0.7557 -1.042160 1.223818 
1 1 1    3    3   58 o   50.877   0.4712   25.974   0.4748   25.389   0.7193   26.425   0.6322   50.365   0.7140   51.388   0.6151 -1.023151 0.9424639 
1 1 1    3    3   59 o   19.285   0.9146   3.8135   0.3372   3.4416   0.5512   4.0359   0.4262   18.506   1.4893   20.064   1.0621 -1.558222 1.829237 
1 1 1    3    3   60 o   27.999   0.5837   7.7703   0.3186   8.2240   0.5178   7.4939   0.4042   28.645   0.9039   27.354   0.7389 1.290661 1.167451 
1 1 1    3    3   61 o   6.0515   1.6267   0.2549   0.2806   0.0016   0.4586   0.4065   0.3547   5.5209   2.3543   6.5821   2.2453 -1.061191 3.253362 
1 1 1    3    3   62 o   23.482   0.6371   5.5381   0.2939   5.5117   0.4605   5.5561   0.3818   23.427   0.9829   23.537   0.8109 -0.1100349 1.274225 
1 1 1    3    3   63 o   31.910   0.4124   10.028   0.2535   10.833   0.4266   9.5887   0.3152   32.876   0.6488   30.944   0.5093 1.931824 0.8248456 
1 1 1    3    3   64 o   41.732   0.3519   17.520   0.2849   17.137   0.4606   17.757   0.3626   41.352   0.5569   42.112   0.4305 -0.7604103 0.7038875 
1 1 1    3    3   65 o   16.801   0.6088   2.8976   0.1987   2.5676   0.3104   3.1265   0.2585   15.960   0.9725   17.642   0.7327 -1.682160 1.217610 
1 1 1    3    3   66 o   25.685   0.3632   6.6550   0.1809   6.4538   0.2919   6.7805   0.2305   25.359   0.5756   26.012   0.4430 -0.6529427 0.7263029 
1 1 1    3    3   67 o   21.807   0.3721   4.6121   0.1528   5.2495   0.2729   4.3211   0.1844   22.856   0.5970   20.759   0.4442 2.096556 0.7441151 
1 1 1    3    3   68 o   18.930   0.3822   3.6859   0.1326   3.3847   0.2365   3.8239   0.1601   18.333   0.6450   19.527   0.4100 -1.193861 0.7643199 
1 1 1    3    3   69 o   8.6330   0.7836   0.7160   0.1257   0.8975   0.2341   0.6426   0.1489   9.3221   1.2558   7.9438   0.9375 1.378327 1.567153 
1 1 1    3    3   70 o   5.1336   1.1255   0.2708   0.1191   0.3250   0.2199   0.2483   0.1417   5.4745   1.7671   4.7928   1.3944 0.6816554 2.251002 
1 1 1    3    3   71 o   9.2375   0.7106   0.9963   0.1096   0.6578   0.2019   1.1376   0.1305   7.8810   1.2808   10.594   0.6158 -2.712918 1.421135 
1 1 1    3    3   72 o   6.0996   0.8974   0.4283   0.0994   0.3495   0.1792   0.4633   0.1194   5.5154   1.5569   6.6839   0.8931 -1.168490 1.794874 
1 1 1    3    3   73 o   13.697   0.3133   2.0161   0.0664   1.7092   0.1480   2.0934   0.0743   12.953   0.5713   14.441   0.2571 -1.488367 0.6265404 
1 1 1    3    3   74 o   6.1221   0.7666   0.4858   0.0754   0.2719   0.1450   0.5651   0.0883   4.8168   1.4135   7.4273   0.5941 -2.610486 1.533275 
1 1 1    3    3   75 o   6.0127   0.6580   0.4125   0.0728   0.2762   0.1069   0.5305   0.0995   4.9005   1.1154   7.1249   0.6982 -2.224416 1.315934 
1 1 1    3    3   76 o   2.1269   0.7033  -0.0746   0.0737  -0.0437   0.1117  -0.0985   0.0982   2.3169   1.0610   1.9369   0.9234 0.3799576 1.406562 
1 1 1    3    3   77 o   7.8098   0.4901   0.6593   0.0746   0.5635   0.1130   0.7335   0.0994   7.2369   0.7805   8.3828   0.5930 -1.145855 0.9802157 
1 1 1    3    3   78 f   3.2508   0.8138   0.1133   0.0624   0.1345   0.1133   0.1041   0.0747   3.4449   1.2598   3.0566   1.0304 0.3883088 1.627520 
1 1 1    3    3   79 o   2.8284   0.7354   0.0798   0.0527   0.0874   0.0905   0.0758   0.0648   2.9558   1.1176   2.7010   0.9561 0.2548196 1.470718 
1 1 1    3    3   80 o   5.5309   0.4311   0.3648   0.0359   0.2485   0.0767   0.3975   0.0406   4.7980   0.7990   6.2637   0.3243 -1.465722 0.8622943 
1 1 1    3    3   81 o   4.0254   0.6546   0.1972   0.0515   0.1324   0.0881   0.2307   0.0634   3.3802   1.1193   4.6706   0.6791 -1.290396 1.309147 
1 1 1    3    3   82 o   2.8338   0.7691   0.0720   0.0531   0.0862   0.1152   0.0681   0.0598   3.0835   1.2342   2.5841   0.9181 0.4994643 1.538199 
1 1 1    3    3   83 o   2.7379   0.7057   0.0769   0.0488   0.0542   0.0891   0.0866   0.0584   2.6693   1.0781   2.8065   0.9110 -0.1372318 1.411461 
1 1 1    3    4    0 o  249.067   1.3418  620.460   9.4513  620.460   9.4513  620.460   9.4513  249.067   1.8976  249.067   1.8976 0.000000 0.000000 
1 1 1    3    4    1 o  731.691   3.5738  5354.81   52.297  5344.40   73.791  5365.31   74.129  730.976   5.0474  732.405   5.0607 -1.428589 7.147503 
1 1 1    3    4    2 o  1052.29   5.1068 11076.02  107.459 11177.83  153.597 10978.42  150.393  1057.02   7.2656  1047.56   7.1783 9.465698 10.21351 
1 1 1    3    4    3 o  458.119   2.2787  2098.84   20.878  2091.29   29.398  2106.53   29.655  457.287   3.2144  458.950   3.2308 -1.662933 4.557446 
1 1 1    3    4    4 o  657.068   3.2154  4317.95   42.253  4300.56   59.479  4335.67   60.034  655.733   4.5353  658.404   4.5590 -2.670715 6.430718 
1 1 1    3    4    5 o  603.106   2.9602  3637.67   35.705  3619.27   50.188  3656.51   50.805  601.563   4.1715  604.650   4.2012 -3.086914 5.920442 
1 1 1    3    4    6 o  1030.53   5.0030 10623.20  103.108 10567.04  144.905 10680.79  146.747  1027.77   7.0495  1033.28   7.1010 -5.513794 10.00598 
1 1 1    3    4    7 o  1611.75   7.8078 25998.83  251.664 25834.21  353.352 26168.30  358.518  1606.58   10.997  1616.92   11.086 -10.34290 15.61552 
1 1 1    3    4    8 o  1310.21   6.3518 17176.88  166.444 17180.96  235.393 17172.80  235.383  1310.37   8.9819  1310.06   8.9837 0.3112793 12.70361 
1 1 1    3    4    9 o  353.458   1.8002  1249.09   12.723  1235.85   17.775  1263.01   18.221  351.538   2.5281  355.379   2.5635 -3.841095 3.600434 
1 1 1    3    4   10 o  689.521   3.3722  4755.24   46.504  4763.13   65.881  4747.40   65.653  690.091   4.7734  688.951   4.7647 1.139954 6.744415 
1 1 1    3    4   11 o  744.015   3.6318  5536.85   54.043  5545.27   76.526  5528.48   76.330  744.578   5.1389  743.451   5.1335 1.127197 7.263677 
1 1 1    3    4   12 o  222.728   1.3799  496.281   6.1249  498.320   8.3273  493.877   9.0405  223.227   1.8652  222.229   2.0341 0.9981079 2.759780 
1 1 1    3    4   13 o  232.677   1.2856  540.551   5.9746  525.903   8.1980  557.143   8.7252  229.321   1.7875  236.033   1.8483 -6.712448 2.571229 
1 1 1    3    4   14 f  544.108   2.6835  2959.85   29.190  3007.99   42.011  2914.91   40.588  548.383   3.8304  539.834   3.7593 8.548950 5.367002 
1 1 1    3    4   15 o  382.582   2.0178  1463.81   15.438  1451.74   21.677  1476.23   21.993  380.982   2.8449  384.181   2.8623 -3.199341 4.035579 
1 1 1    3    4   16 o  287.847   1.5081  827.888   8.6752  810.528   11.984  846.999   12.574  284.681   2.1049  291.014   2.1604 -6.333496 3.016243 
1 1 1    3    4   17 o  522.444   2.5799  2729.96   26.951  2703.34   37.667  2757.88   38.579  519.836   3.6230  525.051   3.6738 -5.215027 5.159767 
1 1 1    3    4   18 o  304.591   2.3868  928.342   14.496  924.463   21.320  931.678   19.769  303.995   3.5067  305.187   3.2388 -1.192139 4.773545 
1 1 1    3    4   19 o   87.228   1.5487   76.084   2.6892   75.960   3.6307   76.235   4.0027   87.149   2.0830   87.306   2.2923 -0.1563721 3.097399 
1 1 1    3    4   20 o  376.194   2.0513  1416.62   15.295  1423.68   20.340  1407.43   23.203  377.279   2.6956  375.108   3.0928 2.171021 4.102643 
1 1 1    3    4   21 o  251.787   1.8008  634.442   8.9895  631.225   13.623  636.922   11.964  251.219   2.7114  252.355   2.3705 -1.136703 3.601506 
1 1 1    3    4   22 f   55.101   1.9593   30.517   1.9531   30.722   2.3167   30.013   3.6315   55.425   2.0900   54.778   3.3148 0.6466866 3.918614 
1 1 1    3    4   23 o  390.189   2.2670  1522.53   17.688  1510.66   24.735  1534.94   25.303  388.635   3.1824  391.744   3.2295 -3.108917 4.534023 
1 1 1    3    4   24 o  131.657   1.3193  173.311   3.4727  166.698   4.8747  180.125   4.9483  129.108   1.8878  134.207   1.8435 -5.098938 2.638664 
1 1 1    3    4   25 o  197.620   1.3581  390.424   5.3325  389.369   7.1400  391.754   8.0189  197.319   1.8093  197.921   2.0258 -0.6022034 2.716105 
1 1 1    3    4   26 o  728.599   4.3906  5312.98   63.495  5320.95   84.779  5302.80   95.824  729.249   5.8128  727.948   6.5818 1.300842 8.781112 
1 1 1    3    4   27 o  279.134   1.7920  779.876   9.9145  784.026   13.186  774.478   15.038  279.991   2.3548  278.277   2.7020 1.714203 3.584072 
1 1 1    3    4   28 o  439.453   2.4581  1927.72   21.505  1892.52   28.934  1971.16   32.142  434.985   3.3259  443.922   3.6203 -8.937256 4.916103 
1 1 1    3    4   29 o   84.138   2.0275   67.153   2.5719   65.365   2.8081   76.464   6.4074   80.846   1.7367   87.431   3.6643 -6.585129 4.054988 
1 1 1    3    4   30 o  437.639   2.3288  1914.89   20.340  1902.33   27.823  1929.30   29.809  436.102   3.1900  439.175   3.3937 -3.072876 4.657610 
1 1 1    3    4   31 o  390.637   2.0934  1525.91   16.323  1519.75   22.372  1532.93   23.869  389.797   2.8698  391.478   3.0485 -1.680695 4.186759 
1 1 1    3    4   32 o  340.732   1.9506  1161.55   13.283  1151.79   19.101  1170.70   18.485  339.343   2.8144  342.120   2.7015 -2.777557 3.901206 
1 1 1    3    4   33 o  574.711   2.9421  3304.28   33.813  3282.48   47.394  3326.88   48.256  572.782   4.1372  576.640   4.1842 -3.857727 5.884249 
1 1 1    3    4   34 o   46.155   1.6711   21.533   1.5261   24.178   2.1073   18.617   2.2129   49.167   2.1431   43.143   2.5646 6.023849 3.342155 
1 1 1    3    4   35 o  196.980   1.1895  387.814   4.6759  384.522   6.3907  391.605   6.8595  196.082   1.6296  197.878   1.7333 -1.796341 2.379031 
1 1 1    3    4   36 o  205.433   1.3602  422.258   5.5475  420.804   8.3610  423.403   7.4146  205.114   2.0381  205.751   1.8018 -0.6369476 2.720405 
1 1 1    3    4   37 f   64.224   1.1366   41.171   1.4582   38.672   2.0155   43.917   2.1124   62.182   1.6206   66.265   1.5939 -4.083054 2.273112 
1 1 1    3    4   38 o  141.178   1.0405  199.436   2.8857  199.837   3.7461  198.851   4.5253  141.355   1.3251  141.001   1.6047 0.3536072 2.081080 
1 1 1    3    4   39 o   47.201   1.3094   22.479   1.2251   25.168   1.7010   19.580   1.7659   50.161   1.6955   44.242   1.9957 5.919586 2.618713 
1 1 1    3    4   40 o   92.210   0.9037   85.063   1.6662   83.800   2.3719   86.293   2.3412   91.534   1.2956   92.886   1.2603 -1.352501 1.807454 
1 1 1    3    4   41 o  218.338   1.2008  476.545   5.2394  468.806   7.2417  485.046   7.5896  216.481   1.6726  220.196   1.7234 -3.715012 2.401595 
1 1 1    3    4   42 o  222.628   1.2074  495.774   5.3754  491.004   7.5285  500.735   7.6776  221.536   1.6992  223.720   1.7159 -2.183640 2.414828 
1 1 1    3    4   43 o  257.223   1.3589  662.037   6.9903  658.121   9.8309  666.042   9.9415  256.454   1.9167  257.991   1.9267 -1.537811 2.717711 
1 1 1    3    4   44 o  148.525   0.9228  218.878   2.7039  210.309   3.5146  231.304   4.2326  144.997   1.2119  152.054   1.3918 -7.057205 1.845514 
1 1 1    3    4   45 o  141.298   0.8328  199.719   2.3535  198.335   3.3180  201.121   3.3389  140.805   1.1782  141.790   1.1774 -0.9855499 1.665684 
1 1 1    3    4   46 o   59.829   0.7927   35.813   0.9467   32.906   1.3261   38.833   1.3518   57.352   1.1561   62.305   1.0848 -4.952969 1.585384 
1 1 1    3    4   47 o   99.500   0.7377   98.931   1.4573   98.150   1.9425   99.937   2.2038   99.054   0.9805   99.947   1.1025 -0.8933487 1.475463 
1 1 1    3    4   48 o   86.102   0.6377   74.132   1.0976   75.030   1.5803   73.295   1.5257   86.605   0.9124   85.599   0.8912 1.006088 1.275419 
1 1 1    3    4   49 o  202.565   1.0796  410.690   4.3727  413.883   6.2627  407.652   6.1082  203.331   1.5400  201.799   1.5134 1.532425 2.159205 
1 1 1    3    4   50 o   56.717   0.6618   32.135   0.7384   32.445   1.1562   31.922   0.9596   56.945   1.0151   56.489   0.8494 0.4567184 1.323608 
1 1 1    3    4   51 o   32.573   0.8527   10.572   0.5491   10.926   0.8490   10.318   0.7200   33.037   1.2849   32.109   1.1212 0.9283295 1.705329 
1 1 1    3    4   52 o  130.627   0.7385  170.764   1.9292  170.645   2.7448  170.881   2.7121  130.581   1.0510  130.673   1.0377 -0.9185791E-01 1.476994 
1 1 1    3    4   53 o  128.725   0.6904  165.809   1.7773  163.811   2.4971  167.860   2.5301  127.939   0.9759  129.510   0.9768 -1.571205 1.380765 
1 1 1    3    4   54 o  100.920   0.6401  101.024   1.2541  105.624   2.0563   98.299   1.5825  102.724   1.0009   99.116   0.7983 3.608429 1.280244 
1 1 1    3    4   55 o   51.862   0.5061   26.953   0.5211   26.571   0.7832   27.256   0.6981   51.530   0.7599   52.194   0.6688 -0.6639862 1.012296 
1 1 1    3    4   56 f   19.601   1.0400   4.1070   0.3812   2.8983   0.5965   4.9417   0.4957   16.990   1.7553   22.212   1.1158 -5.221655 2.079945 
1 1 1    3    4   57 o   36.865   0.5465   13.420   0.3938   14.445   0.6374   12.786   0.5008   37.986   0.8390   35.744   0.7005 2.241562 1.092985 
1 1 1    3    4   58 o   13.848   1.4089   2.0086   0.3470   1.8346   0.6169   2.0892   0.4197   13.271   2.4134   14.426   1.4546 -1.154954 2.817837 
1 1 1    3    4   59 o   57.063   0.4603   32.571   0.5061   32.678   0.8369   32.510   0.6355   57.129   0.7325   56.996   0.5575 0.1324310 0.9205266 
1 1 1    3    4   60 o   23.223   0.6455   5.4943   0.2880   5.0718   0.4687   5.7506   0.3651   22.485   1.0422   23.960   0.7619 -1.474964 1.291011 
1 1 1    3    4   61 o   56.800   0.4276   32.293   0.4856   31.241   0.6811   33.382   0.6925   55.858   0.6096   57.742   0.5997 -1.883999 0.8551280 
1 1 1    3    4   62 o   22.281   0.6029   5.2952   0.2474   4.0763   0.4136   5.9747   0.3088   20.141   1.0267   24.420   0.6322 -4.279898 1.205771 
1 1 1    3    4   63 o   13.613   0.7855   1.7677   0.2069   2.2721   0.3515   1.5005   0.2559   15.015   1.1706   12.212   1.0478 2.803909 1.571057 
1 1 1    3    4   64 o   25.238   0.4144   6.2902   0.1970   6.6665   0.3467   6.1107   0.2394   25.777   0.6724   24.699   0.4846 1.078480 0.8288394 
1 1 1    3    4   65 o   5.7136   1.3392   0.3223   0.1750   0.3101   0.2877   0.3294   0.2205   5.7621   2.0175   5.6651   1.7615 0.9703159E-01 2.678320 
1 1 1    3    4   66 o   7.9628   1.0095   0.6464   0.1504   0.7065   0.2557   0.6146   0.1860   8.1498   1.6265   7.7759   1.1960 0.3738580 2.018943 
1 1 1    3    4   67 o   15.851   0.4420   2.4989   0.1300   2.6008   0.2344   2.4537   0.1562   16.066   0.7295   15.637   0.4994 0.4295883 0.8840734 
1 1 1    3    4   68 o   13.257   0.5515   1.8757   0.1152   1.6147   0.2519   1.9448   0.1296   12.596   0.9999   13.919   0.4656 -1.322798 1.102961 
1 1 1    3    4   69 o   13.840   0.5202   1.9840   0.1403   1.6674   0.2126   2.2284   0.1867   12.817   0.8293   14.864   0.6281 -2.046947 1.040326 
1 1 1    3    4   70 o   13.994   0.3394   2.1916   0.0673   1.6677   0.1626   2.2998   0.0739   12.837   0.6335   15.152   0.2439 -2.314806 0.6788138 
1 1 1    3    4   71 o   7.8914   0.9048   0.6582   0.1291   0.7012   0.2317   0.6388   0.1555   7.9346   1.5141   7.8483   0.9909 0.8622074E-01 1.809543 
1 1 1    3    4   72 o   5.8878   1.0673   0.3728   0.1203   0.4903   0.2125   0.3173   0.1459   6.4754   1.6389   5.3002   1.3677 1.175187 2.134610 
1 1 1    3    4   73 o   4.8405   1.0391   0.2463   0.1034   0.3559   0.1863   0.1975   0.1243   5.4730   1.6011   4.2081   1.3251 1.264827 2.078283 
1 1 1    3    4   74 o   8.7423   0.5518   0.7976   0.0912   0.7982   0.1565   0.7972   0.1122   8.6839   0.9008   8.8006   0.6377 -0.1166992 1.103682 
1 1 1    3    4   75 o   8.5666   0.5275   0.7480   0.0799   0.8303   0.1576   0.7196   0.0926   8.7746   0.8978   8.3587   0.5542 0.4158649 1.055078 
1 1 1    3    4   76 o   6.7258   0.6921   0.5173   0.0729   0.4923   0.1539   0.5245   0.0828   6.3585   1.2550   7.0930   0.5838 -0.7344689 1.384166 
1 1 1    3    4   77 o   4.1582   0.7843   0.2243   0.0660   0.1268   0.1385   0.2529   0.0751   3.4652   1.3641   4.8511   0.7744 -1.385939 1.568644 
1 1 1    3    4   78 o   2.9362   0.8002   0.0638   0.0609   0.1437   0.1171   0.0342   0.0713   3.5293   1.2822   2.3432   0.9579 1.186063 1.600464 
1 1 1    3    4   79 o   7.4814   0.3173   0.5566   0.0421   0.6117   0.0827   0.5374   0.0489   7.6831   0.5385   7.2796   0.3358 0.4035325 0.6346286 
1 1 1    3    4   80 o   2.1006   0.6666  -0.0185   0.0575  -0.0168   0.0893  -0.0197   0.0751   2.1982   0.9841   2.0030   0.8996 0.1952908 1.333246 
1 1 1    3    4   81 o   2.8344   0.7286   0.0832   0.0536   0.0690   0.0823   0.0937   0.0707   2.7405   1.0574   2.9283   1.0026 -0.1878879 1.457137 
1 1 1    3    4   82 o   2.1306   0.6642  -0.0112   0.0528   0.0252   0.0899  -0.0304   0.0652   2.4648   1.0464   1.7964   0.8184 0.6683511 1.328473 
1 1 1    3    5    0 o  416.991   2.0965  1739.13   24.724  1739.13   24.724  1739.13   24.724  416.991   2.9649  416.991   2.9649 0.000000 0.000000 
1 1 1    3    5    1 o  581.511   2.8630  3381.98   33.297  3380.22   47.055  3383.73   47.123  581.360   4.0470  581.662   4.0507 -0.3019409 5.725904 
1 1 1    3    5    2 o  425.283   2.1348  1808.06   18.151  1783.34   25.268  1834.41   26.092  422.282   2.9918  428.285   3.0461 -6.002930 4.269628 
1 1 1    3    5    3 o  199.543   1.3872  397.991   5.4900  399.677   8.3258  396.694   7.3024  199.916   2.0823  199.169   1.8332 0.7464600 2.774315 
1 1 1    3    5    4 o  1794.80   8.6903 32248.72  311.942 32351.73  442.742 32147.18  439.581  1797.64   12.315  1791.96   12.265 5.683716 17.38065 
1 1 1    3    5    5 o  690.302   3.3805  4764.96   46.662  4717.54   65.223  4814.68   66.785  686.786   4.7484  693.819   4.8129 -7.033142 6.761005 
1 1 1    3    5    6 f  1802.52   8.7346 32518.91  314.808 32165.27  439.433 32891.77  451.211  1792.47   12.258  1812.56   12.447 -20.09827 17.46926 
1 1 1    3    5    7 o  763.220   3.7291  5826.27   56.923  5824.97   80.497  5827.57   80.506  763.135   5.2741  763.305   5.2735 -0.1702271 7.458283 
1 1 1    3    5    8 o  780.346   3.8101  6090.47   59.461  6121.11   84.592  6060.55   83.598  782.285   5.4067  778.407   5.3698 3.878296 7.620194 
1 1 1    3    5    9 o  323.845   1.6829  1048.79   10.900  1045.52   15.364  1052.11   15.465  323.337   2.3758  324.354   2.3840 -1.017303 3.365711 
1 1 1    3    5   10 o  204.537   1.2105  418.223   4.9509  411.860   6.9123  424.926   7.0945  202.941   1.7030  206.134   1.7208 -3.193970 2.421081 
1 1 1    3    5   11 o  447.776   2.2400  2004.83   20.056  1984.40   28.042  2026.22   28.698  445.442   3.1476  450.110   3.1879 -4.668427 4.479979 
1 1 1    3    5   12 o  384.655   1.9517  1479.72   15.014  1474.78   21.162  1484.73   21.305  384.008   2.7554  385.301   2.7647 -1.293335 3.903317 
1 1 1    3    5   13 o  552.898   2.7297  3057.32   30.181  3083.97   43.111  3031.70   42.266  555.260   3.8821  550.536   3.8386 4.723633 5.459434 
1 1 1    3    5   14 o  456.259   2.2785  2082.15   20.791  2091.15   29.535  2073.32   29.272  457.236   3.2298  455.283   3.2147 1.953064 4.556920 
1 1 1    3    5   15 o  106.561   1.1346  113.433   2.4102  115.104   3.5657  112.028   3.2706  107.282   1.6618  105.840   1.5451 1.442451 2.269118 
1 1 1    3    5   16 o  231.039   1.7241  533.795   7.9659  541.075   11.354  526.738   11.179  232.590   2.4407  229.488   2.4357 3.102142 3.448168 
1 1 1    3    5   17 o  601.305   3.2015  3617.16   38.086  3622.62   58.319  3613.10   50.291  601.674   4.8464  600.935   4.1844 0.7382813 6.402903 
1 1 1    3    5   18 o  231.881   1.4811  537.681   6.7735  538.226   10.491  537.292   8.8704  231.980   2.2611  231.783   1.9135 0.1964874 2.962113 
1 1 1    3    5   19 o  198.323   1.6487  393.644   6.3482  392.284   10.290  394.480   8.0662  198.043   2.5979  198.604   2.0307 -0.5609741 3.297411 
1 1 1    3    5   20 o  182.824   1.2207  334.284   4.4633  335.534   6.2808  333.009   6.3437  183.169   1.7145  182.478   1.7382 0.6907806 2.441485 
1 1 1    3    5   21 o  228.438   1.5317  522.350   6.9815  528.948   9.5838  514.890   10.191  229.977   2.0836  226.899   2.2457 3.078522 3.063443 
1 1 1    3    5   22 o  575.542   3.2821  3316.23   37.609  3289.07   55.790  3338.84   50.917  573.369   4.8651  577.715   4.4068 -4.346191 6.564204 
1 1 1    3    5   23 o  122.500   1.1782  148.605   2.8456  141.875   3.6889  158.494   4.4718  119.109   1.5486  125.891   1.7760 -6.782326 2.356351 
1 1 1    3    5   24 o  418.130   2.4072  1748.63   20.130  1755.12   28.553  1742.22   28.384  418.902   3.4081  417.359   3.4005 1.542786 4.814390 
1 1 1    3    5   25 o  892.361   5.0673  7939.52   89.314  7784.38  116.890  8157.15  138.445  881.980   6.6266  902.743   7.6680 -20.76288 10.13462 
1 1 1    3    5   26 o  691.193   4.0224  4780.19   55.505  4782.20   76.247  4777.92   80.956  691.360   5.5143  691.027   5.8577 0.3324585 8.044825 
1 1 1    3    5   27 o  535.733   2.7011  2870.46   28.903  2863.13   39.836  2878.60   41.999  535.015   3.7229  536.451   3.9145 -1.435913 5.402149 
1 1 1    3    5   28 o  125.085   1.3293  156.752   3.2975  158.692   4.4022  154.272   4.9774  125.969   1.7473  124.201   2.0038 1.767929 2.658616 
1 1 1    3    5   29 o  466.597   2.6345  2175.19   24.215  2162.66   31.576  2193.08   37.731  464.980   3.3954  468.214   4.0292 -3.233551 5.269063 
1 1 1    3    5   30 o  347.846   2.0086  1207.65   13.736  1196.44   17.816  1224.09   21.570  345.866   2.5756  349.827   3.0829 -3.961609 4.017237 
1 1 1    3    5   31 f  150.347   1.2200  225.790   3.6506  223.386   4.9131  228.752   5.4548  149.456   1.6437  151.239   1.8034 -1.783203 2.440043 
1 1 1    3    5   32 f  524.554   2.7668  2750.34   28.950  2720.53   39.432  2785.19   42.637  521.481   3.7808  527.626   4.0405 -6.145813 5.533512 
1 1 1    3    5   33 o  443.982   2.4800  1971.25   22.017  1913.38   30.835  2031.44   31.447  437.335   3.5253  450.628   3.4892 -13.29315 4.960091 
1 1 1    3    5   34 o  348.539   1.7995  1213.81   12.510  1198.38   17.025  1231.91   18.442  346.137   2.4593  350.940   2.6275 -4.803192 3.598904 
1 1 1    3    5   35 o  112.741   1.0441  126.890   2.3425  124.928   3.1472  129.326   3.5076  111.767   1.4079  113.716   1.5423 -1.949127 2.088264 
1 1 1    3    5   36 o  173.937   1.4334  303.862   4.8505  297.104   7.7816  308.157   6.2029  172.344   2.2576  175.530   1.7669 -3.185486 2.866814 
1 1 1    3    5   37 o  512.412   2.7544  2627.83   28.223  2607.92   39.532  2648.53   40.308  510.435   3.8723  514.389   3.9180 -3.953644 5.508707 
1 1 1    3    5   38 o  156.595   1.2974  246.617   3.9623  239.158   6.3002  251.498   5.0963  154.620   2.0373  158.570   1.6070 -3.949326 2.594800 
1 1 1    3    5   39 o  129.165   0.9071  166.758   2.3425  171.859   3.3619  161.943   3.2658  131.085   1.2823  127.246   1.2833 3.837997 1.814161 
1 1 1    3    5   40 o  290.585   1.5332  844.051   8.9032  863.365   12.907  826.520   12.297  293.751   2.1970  287.419   2.1392 6.332214 3.066401 
1 1 1    3    5   41 o   54.427   1.1217   29.059   1.1498   31.322   2.0314   27.992   1.3947   55.953   1.8153   52.901   1.3182 3.052128 2.243410 
1 1 1    3    5   42 f  144.003   0.8913  207.387   2.5662  205.954   3.5835  208.895   3.6768  143.492   1.2487  144.513   1.2721 -1.020355 1.782543 
1 1 1    3    5   43 o  159.250   0.9315  253.665   2.9668  256.379   4.2221  251.018   4.1698  160.091   1.3187  158.409   1.3161 1.682724 1.863092 
1 1 1    3    5   44 o   48.564   0.9979   23.569   0.9680   24.107   1.4114   23.091   1.3302   49.086   1.4376   48.042   1.3844 1.043941 1.995807 
1 1 1    3    5   45 o   23.544   1.5611   5.3202   0.7122   7.6642   1.1304   3.7773   0.9171   27.668   2.0428   19.420   2.3612 8.247974 3.122257 
1 1 1    3    5   46 o  147.746   0.8485  218.374   2.5073  217.021   3.5254  219.760   3.5666  147.283   1.1968  148.209   1.2032 -0.9260406 1.697090 
1 1 1    3    5   47 o  161.452   0.8984  260.484   2.8978  267.646   4.2194  254.090   3.9867  163.549   1.2900  159.356   1.2509 4.192581 1.796851 
1 1 1    3    5   48 o   94.064   0.6540   88.514   1.2302   88.591   1.7307   88.435   1.7490   94.106   0.9195   94.022   0.9301 0.8329773E-01 1.307913 
1 1 1    3    5   49 o  164.366   0.8582  270.348   2.8213  270.928   3.9979  269.773   3.9821  164.541   1.2149  164.191   1.2126 0.3507690 1.716498 
1 1 1    3    5   50 o   48.560   0.5941   23.611   0.5758   23.236   0.8374   23.947   0.7930   48.193   0.8688   48.927   0.8104 -0.7335739 1.188109 
1 1 1    3    5   51 o   43.509   0.5977   18.949   0.5183   18.817   0.7643   19.062   0.7052   43.368   0.8812   43.651   0.8077 -0.2823563 1.195362 
1 1 1    3    5   52 o   25.982   0.8489   6.8518   0.4346   6.0176   0.6464   7.5404   0.5873   24.515   1.3183   27.448   1.0697 -2.933037 1.697708 
1 1 1    3    5   53 o  120.292   0.6548  144.709   1.5746  141.589   2.1875  148.065   2.2683  118.948   0.9195  121.637   0.9324 -2.688622 1.309542 
1 1 1    3    5   54 f   59.282   0.5247   34.771   0.6001   36.630   1.0008   33.727   0.7500   60.502   0.8271   58.063   0.6458 2.438835 1.049336 
1 1 1    3    5   55 o   58.063   0.4567   33.564   0.5272   35.183   0.7976   32.307   0.7027   59.300   0.6725   56.826   0.6182 2.473167 0.9134924 
1 1 1    3    5   56 o   34.481   0.5240   11.782   0.3576   12.673   0.5546   11.148   0.4678   35.584   0.7793   33.378   0.7007 2.206348 1.047995 
1 1 1    3    5   57 o   48.189   0.4261   23.273   0.4096   22.643   0.5962   23.835   0.5637   47.569   0.6267   48.808   0.5775 -1.238243 0.8521649 
1 1 1    3    5   58 o   16.159   1.0868   2.5060   0.3200   2.9078   0.6101   2.3535   0.3758   16.999   1.7944   15.319   1.2267 1.680398 2.173640 
1 1 1    3    5   59 o   9.3692   1.4326   1.0557   0.2718   0.3299   0.4495   1.4741   0.3413   6.6273   2.4948   12.111   1.4089 -5.483764 2.865174 
1 1 1    3    5   60 o   17.691   0.6964   3.0138   0.2383   3.6286   0.4036   2.6849   0.2953   19.017   1.0613   16.366   0.9021 2.650944 1.392861 
1 1 1    3    5   61 o   52.068   0.3781   27.100   0.3934   26.127   0.5435   28.170   0.5701   51.088   0.5319   53.047   0.5374 -1.959141 0.7561173 
1 1 1    3    5   62 o   38.851   0.3887   14.944   0.2850   15.632   0.4982   14.609   0.3474   39.499   0.6306   38.202   0.4547 1.296162 0.7774403 
1 1 1    3    5   63 o   19.306   0.6361   3.9585   0.1895   3.4121   0.4267   4.0928   0.2115   18.398   1.1597   20.214   0.5233 -1.816357 1.272243 
1 1 1    3    5   64 o   12.941   0.9587   1.7224   0.2406   1.5914   0.3823   1.8084   0.3097   12.504   1.5288   13.379   1.1574 -0.8756762 1.917469 
1 1 1    3    5   65 o   14.105   0.8012   2.0343   0.2185   1.9269   0.3525   2.1013   0.2785   13.777   1.2794   14.434   0.9649 -0.6566620 1.602479 
1 1 1    3    5   66 o   22.728   0.4510   5.1352   0.1958   5.3802   0.3336   5.0064   0.2419   23.122   0.7215   22.335   0.5414 0.7867680 0.9020541 
1 1 1    3    5   67 f   5.4038   1.3756   0.2659   0.1880   0.2908   0.2932   0.2486   0.2450   5.6168   2.0296   5.1908   1.8575 0.4259396 2.751294 
1 1 1    3    5   68 o   6.1552   1.2633   0.4111   0.1615   0.3981   0.2652   0.4188   0.2035   6.1032   1.9373   6.2073   1.6218 -0.1040721 2.526512 
1 1 1    3    5   69 o   21.707   0.3666   4.6458   0.1455   4.9785   0.2710   4.5110   0.1725   22.216   0.6099   21.198   0.4069 1.017935 0.7332376 
1 1 1    3    5   70 o   3.9553   1.1457   0.0170   0.1420   0.2303   0.2489  -0.0860   0.1730   4.9626   1.8586   2.9480   1.3403 2.014589 2.291496 
1 1 1    3    5   71 o   4.7870   1.1769   0.2311   0.1364   0.3066   0.2165   0.1815   0.1756   5.2572   1.7540   4.3169   1.5697 0.9403067 2.353804 
1 1 1    3    5   72 o   8.6300   0.6732   0.8013   0.1104   0.6951   0.1795   0.8659   0.1399   8.0891   1.1095   9.1710   0.7630 -1.081896 1.346478 
1 1 1    3    5   73 f   13.396   0.2979   1.7667   0.0723   1.9270   0.1373   1.7052   0.0850   13.777   0.4982   13.016   0.3266 0.7614594 0.5957127 
1 1 1    3    5   74 o   8.6141   0.4425   0.7511   0.0711   0.8013   0.1273   0.7283   0.0858   8.7767   0.7252   8.4515   0.5074 0.3252468 0.8850503 
1 1 1    3    5   75 f   2.3504   0.7589  -0.0508   0.0811  -0.0112   0.1091  -0.0998   0.1213   2.4762   1.0991   2.2245   1.0469 0.2516799 1.517893 
1 1 1    3    5   76 o   9.0423   0.4535   0.8500   0.0743   0.8825   0.1387   0.8369   0.0879   9.0691   0.7647   9.0156   0.4876 0.5350685E-01 0.9069347 
1 1 1    3    5   77 o   2.5788   0.7813   0.0255   0.0720  -0.0229   0.1209   0.0521   0.0896   2.5012   1.1312   2.6564   1.0779 -0.1552632 1.562557 
1 1 1    3    5   78 o   4.8263   0.6615   0.2620   0.0595   0.2616   0.1010   0.2623   0.0737   4.6997   1.0939   4.9530   0.7441 -0.2532701 1.322990 
1 1 1    3    5   79 o   2.0762   0.6689  -0.0393   0.0587   0.0027   0.0979  -0.0629   0.0734   2.4058   1.0570   1.7466   0.8199 0.6591868 1.337771 
1 1 1    3    5   80 o   2.2978   0.6282   0.0144   0.0521  -0.1420   0.0895   0.0945   0.0640   1.6766   0.8178   2.9189   0.9539 -1.242326 1.256468 
1 1 1    3    5   81 o   2.1716   0.6503   0.0067   0.0463   0.0509   0.0819  -0.0140   0.0561   2.5833   1.0376   1.7599   0.7842 0.8233684 1.300662 
1 1 1    3    5   82 o   1.9251   0.5904  -0.0117   0.0460  -0.1092   0.0807   0.0352   0.0560   1.6632   0.8033   2.1870   0.8654 -0.5237734 1.180768 
1 1 1    3    6    0 o  863.163   4.2104  7452.55  102.781  7452.55  102.781  7452.55  102.781  863.163   5.9544  863.163   5.9544 0.000000 0.000000 
1 1 1    3    6    1 f  318.909   1.6716  1016.34   10.655  997.753   14.760  1036.57   15.397  315.866   2.3365  321.951   2.3912 -6.085571 3.343164 
1 1 1    3    6    2 o   76.797   1.2964   59.023   1.9896   60.355   2.7786   57.620   2.8502   77.688   1.7883   75.907   1.8774 1.780983 2.592845 
1 1 1    3    6    3 o  227.646   1.6007  518.221   7.2874  520.661   10.367  515.838   10.246  228.176   2.2718  227.116   2.2556 1.059372 3.201354 
1 1 1    3    6    4 o  935.270   4.5553  8749.92   85.207  8773.00  120.910  8727.15  120.096  936.495   6.4555  934.045   6.4288 2.449341 9.110590 
1 1 1    3    6    5 o  663.526   3.2587  4403.10   43.241  4378.12   60.759  4428.74   61.555  661.619   4.5917  665.433   4.6252 -3.813354 6.517313 
1 1 1    3    6    6 o  1066.28   5.1823 11373.27  110.504 11293.20  154.992 11456.05  157.594  1062.46   7.2940  1070.09   7.3636 -7.628784 10.36456 
1 1 1    3    6    7 o  318.439   1.6725  1013.11   10.643  1036.43   15.434  991.976   14.695  321.929   2.3971  314.949   2.3329 6.979614 3.344951 
1 1 1    3    6    8 o  575.401   2.8423  3311.33   32.709  3318.71   46.401  3304.05   46.114  576.038   4.0276  574.764   4.0116 1.273865 5.684552 
1 1 1    3    6    9 o  382.196   1.9505  1460.68   14.907  1471.92   21.279  1449.84   20.891  383.640   2.7733  380.752   2.7434 2.888336 3.900935 
1 1 1    3    6   10 o  473.059   2.3650  2238.11   22.375  2229.75   31.514  2246.62   31.775  472.168   3.3371  473.951   3.3521 -1.783020 4.730009 
1 1 1    3    6   11 o  567.193   2.8056  3217.01   31.819  3180.25   44.423  3255.74   45.598  563.867   3.9391  570.519   3.9962 -6.651733 5.611262 
1 1 1    3    6   12 o  645.194   3.1714  4162.96   40.911  4110.16   57.001  4219.06   58.751  640.978   4.4464  649.409   4.5234 -8.431274 6.342887 
1 1 1    3    6   13 o  285.220   1.5302  813.531   8.7284  818.787   12.434  808.425   12.256  286.128   2.1728  284.312   2.1554 1.816040 3.060463 
1 1 1    3    6   14 o  187.725   1.6728  352.245   6.2776  345.895   8.7164  359.087   9.0486  185.968   2.3435  189.481   2.3877 -3.512650 3.345654 
1 1 1    3    6   15 o  550.515   2.9810  3031.70   32.816  3060.25   46.933  3004.39   45.903  553.049   4.2431  547.981   4.1883 5.067383 5.962042 
1 1 1    3    6   16 o  153.518   1.1807  235.585   3.6239  239.747   5.2080  231.679   5.0457  154.831   1.6818  152.204   1.6576 2.627472 2.361378 
1 1 1    3    6   17 o  550.396   3.7425  3019.72   39.128  3070.33   67.026  2993.55   48.192  553.812   6.0513  546.979   4.4053 6.832703 7.484975 
1 1 1    3    6   18 o  111.967   1.2137  125.529   2.7107  123.130   3.9607  127.644   3.7178  110.959   1.7848  112.975   1.6454 -2.016373 2.427497 
1 1 1    3    6   19 o  151.649   1.2087  229.878   3.6499  228.784   4.9307  231.203   5.4287  151.251   1.6300  152.047   1.7852 -0.7963257 2.417386 
1 1 1    3    6   20 o  584.357   3.2383  3416.71   37.796  3422.71   52.159  3410.06   54.847  584.905   4.4587  583.808   4.6973 1.096313 6.476517 
1 1 1    3    6   21 o  421.170   2.5887  1774.34   21.805  1780.68   30.815  1767.98   30.860  421.924   3.6517  420.416   3.6702 1.507294 5.177338 
1 1 1    3    6   22 o   84.118   1.3464   71.366   2.2185   67.613   3.4602   73.985   2.8909   82.224   2.1041   86.012   1.6805 -3.788345 2.692886 
1 1 1    3    6   23 o  545.403   2.6938  2975.08   29.382  2956.36   41.211  2994.43   41.902  543.659   3.7901  547.147   3.8291 -3.488281 5.387679 
1 1 1    3    6   24 o  1117.95   5.4314 12507.35  121.416 12386.02  169.700 12634.60  173.788  1112.40   7.6276  1123.50   7.7343 -11.09229 10.86275 
1 1 1    3    6   25 o  375.430   1.9954  1408.52   14.899  1399.04   20.009  1420.32   22.321  374.015   2.6749  376.845   2.9616 -2.829590 3.990713 
1 1 1    3    6   26 o  196.864   1.4308  387.699   5.5843  386.705   8.4694  388.463   7.4276  196.640   2.1535  197.089   1.8843 -0.4484253 2.861540 
1 1 1    3    6   27 o  533.145   2.7481  2842.68   29.297  2814.90   40.950  2871.82   41.931  530.478   3.8597  535.813   3.9129 -5.334961 5.496190 
1 1 1    3    6   28 o  365.808   2.1622  1339.04   15.731  1332.67   23.489  1344.22   21.183  365.014   3.2176  366.601   2.8891 -1.586761 4.324319 
1 1 1    3    6   29 o  491.727   2.5398  2418.74   24.978  2422.45   35.347  2415.05   35.302  492.103   3.5914  491.351   3.5923 0.7520752 5.079677 
1 1 1    3    6   30 o  455.698   2.6749  2073.28   23.711  2059.86   30.159  2095.01   38.371  453.790   3.3230  457.606   4.1926 -3.815765 5.349757 
1 1 1    3    6   31 o  438.706   2.3876  1924.99   20.946  1910.09   29.357  1940.45   29.895  436.977   3.3591  440.435   3.3938 -3.458038 4.775144 
1 1 1    3    6   32 o  240.976   1.4139  580.393   6.8096  571.344   9.4286  590.259   9.8453  239.014   1.9724  242.937   2.0263 -3.923401 2.827766 
1 1 1    3    6   33 o  362.919   1.9963  1317.32   14.488  1309.08   20.301  1325.88   20.683  361.763   2.8058  364.076   2.8405 -2.312347 3.992577 
1 1 1    3    6   34 o  276.602   1.6179  765.040   8.9342  768.677   13.046  761.828   12.260  277.219   2.3531  275.984   2.2211 1.234467 3.235818 
1 1 1    3    6   35 o  117.555   1.2424  135.829   2.7502  145.211   4.8515  131.387   3.3384  120.492   2.0132  114.618   1.4563 5.873413 2.484740 
1 1 1    3    6   36 o  479.156   2.5852  2297.64   24.774  2297.86   34.996  2297.41   35.075  479.180   3.6517  479.132   3.6602 0.4824829E-01 5.170314 
1 1 1    3    6   37 o  235.615   1.5525  555.208   7.2665  556.476   10.937  554.206   9.7223  235.851   2.3187  235.379   2.0653 0.4719849 3.105086 
1 1 1    3    6   38 o  178.156   1.7308  315.308   5.2482  321.889   10.825  313.286   6.0005  179.337   3.0181  176.975   1.6953 2.361404 3.461646 
1 1 1    3    6   39 o  188.378   1.1300  354.587   4.2344  351.491   5.6880  358.436   6.3420  187.459   1.5171  189.296   1.6751 -1.837769 2.260037 
1 1 1    3    6   40 o  232.067   1.2694  538.742   5.8907  537.365   8.2549  540.171   8.4086  231.766   1.7809  232.369   1.8093 -0.6030121 2.538736 
1 1 1    3    6   41 o  271.463   1.4450  735.253   7.8231  710.891   10.602  764.370   11.591  266.546   1.9888  276.381   2.0969 -9.834808 2.890065 
1 1 1    3    6   42 o   90.747   1.2947   81.493   1.7623   83.771   4.3121   81.036   1.9310   91.482   2.3568   90.011   1.0726 1.471527 2.589385 
1 1 1    3    6   43 o  156.751   0.9809  246.158   3.0690  239.401   4.4467  252.303   4.2411  154.692   1.4373  158.810   1.3353 -4.118576 1.961803 
1 1 1    3    6   44 o  138.825   0.7985  192.675   2.2163  197.272   3.1842  188.354   3.0868  140.430   1.1337  137.219   1.1248 3.210602 1.597018 
1 1 1    3    6   45 o   97.770   1.0622   94.448   1.9948   99.918   3.3647   91.483   2.4771   99.917   1.6837   95.623   1.2953 4.293571 2.124302 
1 1 1    3    6   46 o  112.801   0.6875  127.240   1.5509  129.889   2.2165  124.698   2.1708  113.951   0.9726  111.651   0.9721 2.300255 1.375094 
1 1 1    3    6   47 o  104.421   0.6469  109.055   1.3505  108.355   1.8838  109.795   1.9371  104.077   0.9050  104.765   0.9245 -0.6883469 1.293702 
1 1 1    3    6   48 o   70.125   0.5639   49.162   0.7906   50.391   1.1345   48.000   1.1024   70.977   0.7992   69.273   0.7957 1.704208 1.127775 
1 1 1    3    6   49 o   50.216   0.5514   25.191   0.5520   25.642   0.8164   24.811   0.7494   50.629   0.8062   49.804   0.7523 0.8254471 1.102705 
1 1 1    3    6   50 o  129.453   0.7050  167.678   1.8253  167.769   2.5782  167.587   2.5846  129.488   0.9956  129.418   0.9986 0.7022095E-01 1.410053 
1 1 1    3    6   51 o  127.020   0.7073  161.322   1.7922  159.762   2.4425  163.141   2.6377  126.358   0.9665  127.681   1.0329 -1.323730 1.414590 
1 1 1    3    6   52 o   56.586   0.5361   32.081   0.6058   30.564   0.8654   33.539   0.8483   55.272   0.7829   57.901   0.7326 -2.628433 1.072175 
1 1 1    3    6   53 o   47.807   0.5967   22.902   0.5450   22.760   0.9170   22.979   0.6776   47.687   0.9615   47.926   0.7069 -0.2385902 1.193377 
1 1 1    3    6   54 o   13.687   1.2076   1.8802   0.3304   1.8455   0.4727   1.9133   0.4619   13.563   1.7426   13.812   1.6722 -0.2486286 2.415200 
1 1 1    3    6   55 o   46.804   0.5027   21.880   0.4535   22.069   0.7506   21.771   0.5692   46.960   0.7992   46.649   0.6100 0.3107529 1.005418 
1 1 1    3    6   56 f   54.555   0.5157   29.776   0.5621   30.008   0.8137   29.564   0.7775   54.757   0.7430   54.352   0.7152 0.4046974 1.031327 
1 1 1    3    6   57 o   61.213   0.4957   37.507   0.6067   37.104   0.8619   37.902   0.8543   60.887   0.7078   61.539   0.6941 -0.6527596 0.9913074 
1 1 1    3    6   58 o   66.374   0.4872   44.103   0.6467   43.652   0.9180   44.548   0.9111   66.036   0.6951   66.711   0.6828 -0.6751251 0.9743800 
1 1 1    3    6   59 o   67.119   0.4875   45.114   0.6527   45.002   0.9581   45.212   0.8916   67.038   0.7146   67.200   0.6634 -0.1620255 0.9750512 
1 1 1    3    6   60 o   51.053   0.4439   26.088   0.4532   25.653   0.6336   26.543   0.6485   50.618   0.6259   51.489   0.6298 -0.8708115 0.8878767 
1 1 1    3    6   61 o   28.815   0.5945   8.3140   0.3367   8.3956   0.5287   8.2583   0.4366   28.926   0.9140   28.703   0.7605 0.2224255 1.189014 
1 1 1    3    6   62 o   23.846   0.6298   5.7088   0.2970   5.7142   0.4555   5.7048   0.3916   23.849   0.9550   23.843   0.8213 0.5168915E-02 1.259533 
1 1 1    3    6   63 o   17.259   0.7273   2.9625   0.2495   3.4446   0.3763   2.5844   0.3332   18.497   1.0171   16.020   1.0400 2.477655 1.454679 
1 1 1    3    6   64 o   5.4559   1.5223   0.1767   0.2464   0.2592   0.3584   0.1028   0.3393   5.8290   2.2182   5.0828   2.0856 0.7461782 3.044666 
1 1 1    3    6   65 o   30.293   0.3744   9.2131   0.2241   9.1336   0.3440   9.2718   0.2953   30.173   0.5701   30.414   0.4854 -0.2409344 0.7487242 
1 1 1    3    6   66 o   24.511   0.5713   5.9983   0.2708   6.2949   0.4485   5.8282   0.3397   24.958   0.8986   24.063   0.7058 0.8948002 1.142614 
1 1 1    3    6   67 o   17.771   0.6675   3.3546   0.2027   2.9015   0.3965   3.5149   0.2358   16.851   1.1766   18.690   0.6308 -1.838156 1.334971 
1 1 1    3    6   68 o   17.153   0.6330   3.0056   0.2139   2.8792   0.3284   3.0986   0.2818   16.813   0.9767   17.492   0.8055 -0.6797886 1.266025 
1 1 1    3    6   69 o   10.300   0.8919   1.1168   0.1727   1.0647   0.2956   1.1439   0.2128   10.043   1.4717   10.558   1.0080 -0.5155277 1.783755 
1 1 1    3    6   70 o   4.8718   1.2460   0.2284   0.1512   0.2694   0.2535   0.2058   0.1884   5.1779   1.8857   4.5656   1.6292 0.6123447 2.492055 
1 1 1    3    6   71 o   7.5476   0.9975   0.6939   0.1347   0.4454   0.2284   0.8266   0.1669   6.1691   1.7626   8.9262   0.9347 -2.757061 1.995079 
1 1 1    3    6   72 o   7.3430   0.8851   0.5766   0.1223   0.6481   0.2057   0.5374   0.1521   7.5690   1.4114   7.1171   1.0686 0.4519043 1.770291 
1 1 1    3    6   73 o   5.6370   0.9969   0.3703   0.1094   0.3684   0.1817   0.3713   0.1370   5.5446   1.5685   5.7295   1.2308 -0.1849356 1.993748 
1 1 1    3    6   74 o   8.3313   0.6007   0.7480   0.0952   0.6883   0.1571   0.7826   0.1196   7.9841   0.9841   8.6785   0.6892 -0.6944075 1.201405 
1 1 1    3    6   75 o   3.5573   0.9323   0.1288   0.0855   0.1924   0.1444   0.0945   0.1060   3.9917   1.4261   3.1228   1.2013 0.8689682 1.864638 
1 1 1    3    6   76 o   9.4220   0.3911   0.9426   0.0679   0.8634   0.1193   0.9805   0.0825   9.0500   0.6590   9.7940   0.4213 -0.7439928 0.7821177 
1 1 1    3    6   77 o   6.0155   0.6141   0.4045   0.0662   0.3829   0.1159   0.4150   0.0807   5.7485   1.0468   6.2825   0.6423 -0.5339842 1.228137 
1 1 1    3    6   78 o   2.7400   0.7666   0.0620   0.0608   0.0799   0.0979   0.0507   0.0777   2.9341   1.1490   2.5460   1.0153 0.3880441 1.533260 
1 1 1    3    6   79 o   6.4677   0.3747   0.4378   0.0457   0.4175   0.0778   0.4485   0.0564   6.3133   0.6164   6.6221   0.4261 -0.3087735 0.7493364 
1 1 1    3    6   80 o   2.1519   0.6631   0.0043   0.0525  -0.0261   0.0900   0.0200   0.0647   2.1556   0.9753   2.1483   0.8985 0.7276297E-02 1.326128 
1 1 1    3    6   81 o   3.8616   0.5842   0.1734   0.0409   0.1416   0.0754   0.1867   0.0486   3.4890   1.0176   4.2341   0.5742 -0.7451358 1.168386 
1 1 1    3    6   82 o   1.9132   0.5865   0.0035   0.0402  -0.0212   0.0711   0.0151   0.0487   1.9374   0.8722   1.8890   0.7842 0.4835224E-01 1.172937 
1 1 1    3    7    0 o  1036.23   5.0435 10741.62  147.804 10741.62  147.804 10741.62  147.804  1036.23   7.1325  1036.23   7.1325 0.000000 0.000000 
1 1 1    3    7    1 o  249.701   1.5911  624.006   7.9382  636.225   11.049  610.969   11.412  252.230   2.1903  247.172   2.3086 5.057541 3.182256 
1 1 1    3    7    2 o  553.157   2.7442  3060.14   30.358  3070.74   43.120  3049.73   42.748  554.107   3.8910  552.208   3.8706 1.898499 5.488308 
1 1 1    3    7    3 o  518.878   2.5839  2691.76   26.807  2658.07   37.371  2727.47   38.473  515.536   3.6245  522.221   3.6836 -6.685242 5.167782 
1 1 1    3    7    4 o  1083.21   5.2686 11739.27  114.138 11730.99  161.230 11747.59  161.603  1082.82   7.4449  1083.59   7.4569 -0.7652588 10.53711 
1 1 1    3    7    5 o  711.184   3.4909  5058.43   49.648  5096.79   70.835  5021.39   69.606  713.833   4.9616  708.535   4.9120 5.297791 6.981762 
1 1 1    3    7    6 o  661.239   3.2523  4373.35   43.012  4370.27   60.797  4376.43   60.858  661.007   4.5988  661.472   4.6002 -0.4652710 6.504689 
1 1 1    3    7    7 o  1084.62   5.2773 11768.91  114.452 11647.51  159.903 11896.43  163.892  1078.89   7.4105  1090.34   7.5156 -11.45740 10.55463 
1 1 1    3    7    8 o  609.365   3.0101  3712.71   36.672  3662.16   51.061  3766.56   52.701  605.084   4.2193  613.646   4.2941 -8.562195 6.020148 
1 1 1    3    7    9 o  152.916   1.3456  233.744   4.1060  232.369   5.6132  235.327   6.0218  152.432   1.8412  153.399   1.9628 -0.9667969 2.691191 
1 1 1    3    7   10 o  350.834   1.8624  1231.22   13.064  1239.67   18.274  1222.39   18.682  352.066   2.5952  349.603   2.6720 2.463348 3.724871 
1 1 1    3    7   11 o   97.352   1.2986   94.555   2.5250   88.292   3.4818  101.503   3.6672   93.960   1.8528  100.745   1.8201 -6.784348 2.597218 
1 1 1    3    7   12 o  440.052   2.4283  1937.07   21.372  1932.59   30.197  1941.57   30.252  439.542   3.4351  440.562   3.4333 -1.019958 4.856658 
1 1 1    3    7   13 o  615.940   3.3251  3796.24   40.961  3790.97   57.874  3801.54   57.982  615.511   4.7013  616.368   4.7035 -0.8572388 6.650177 
1 1 1    3    7   14 o  190.509   1.3099  362.839   4.9885  367.201   7.1819  358.773   6.9343  191.615   1.8741  189.404   1.8306 2.211243 2.619733 
1 1 1    3    7   15 o  331.047   1.8878  1096.12   12.499  1091.96   17.608  1100.34   17.745  330.414   2.6646  331.679   2.6750 -1.264984 3.775694 
1 1 1    3    7   16 o   59.166   2.2119   33.744   2.5352   40.080   4.2700   30.295   3.1505   63.298   3.3729   55.035   2.8623 8.263233 4.423728 
1 1 1    3    7   17 o  367.247   2.1749  1349.01   15.974  1355.97   22.690  1342.16   22.493  368.187   3.0813  366.308   3.0702 1.878876 4.349777 
1 1 1    3    7   18 o  449.365   2.4665  2019.88   22.167  2025.78   31.446  2014.06   31.251  450.016   3.4939  448.713   3.4823 1.303131 4.932941 
1 1 1    3    7   19 o  496.161   2.4734  2461.81   24.538  2490.66   35.150  2434.39   34.271  498.994   3.5221  493.327   3.4735 5.666595 4.946738 
1 1 1    3    7   20 o  564.212   3.1275  3186.63   34.570  3194.67   44.640  3174.58   54.643  565.125   3.9496  563.300   4.8503 1.825317 6.254941 
1 1 1    3    7   21 o  452.692   2.5524  2047.07   23.032  2082.08   34.115  2017.74   31.222  456.241   3.7387  449.144   3.4757 7.096893 5.104716 
1 1 1    3    7   22 o  631.675   3.3207  3991.69   41.908  3989.82   60.652  3993.39   57.973  631.528   4.8020  631.821   4.5878 -0.2933960 6.641310 
1 1 1    3    7   23 o  289.627   1.6066  837.177   9.2878  813.296   12.670  864.913   13.655  285.172   2.2215  294.081   2.3216 -8.909027 3.213240 
1 1 1    3    7   24 o  357.657   2.1965  1282.83   15.562  1253.50   23.557  1305.53   20.728  354.016   3.3272  361.297   2.8686 -7.280701 4.393037 
1 1 1    3    7   25 o  324.866   1.8893  1055.29   12.254  1051.87   16.821  1059.16   17.886  324.306   2.5934  325.426   2.7481 -1.120026 3.778610 
1 1 1    3    7   26 o  267.891   1.5748  717.722   8.4375  718.254   11.945  717.192   11.920  267.990   2.2286  267.792   2.2257 0.1982727 3.149627 
1 1 1    3    7   27 o  375.183   2.3709  1412.32   17.377  1387.41   27.599  1428.69   22.367  372.423   3.7054  377.944   2.9590 -5.520813 4.741896 
1 1 1    3    7   28 o  581.096   3.6291  3379.14   42.098  3375.43   61.429  3382.42   57.806  580.784   5.2884  581.408   4.9712 -0.6241455 7.258132 
1 1 1    3    7   29 o  342.411   1.9131  1172.68   13.102  1173.47   18.545  1171.88   18.512  342.527   2.7071  342.295   2.7041 0.2322998 3.826287 
1 1 1    3    7   30 o  555.608   3.0758  3088.02   34.120  3078.79   46.864  3098.43   49.772  554.734   4.2240  556.483   4.4720 -1.749512 6.151543 
1 1 1    3    7   31 o  328.807   1.8490  1079.57   12.066  1067.31   16.054  1095.50   18.293  326.668   2.4572  330.946   2.7637 -4.277710 3.698098 
1 1 1    3    7   32 o   60.661   1.6125   36.478   1.9459   42.144   2.8979   31.826   2.6260   64.913   2.2322   56.409   2.3276 8.503952 3.224950 
1 1 1    3    7   33 o   45.062   1.9566   20.939   1.6856   22.837   2.1530   17.934   2.7094   47.783   2.2529   42.340   3.1996 5.442886 3.913160 
1 1 1    3    7   34 f  244.688   1.9728  598.594   9.6423  605.391   14.027  592.506   13.276  246.002   2.8511  243.373   2.7275 2.628296 3.945635 
1 1 1    3    7   35 o  137.861   1.0291  189.943   2.8363  184.580   3.9492  195.658   4.0761  135.853   1.4535  139.870   1.4571 -4.017273 2.058114 
1 1 1    3    7   36 o  325.376   1.7245  1059.03   11.220  1055.51   15.716  1062.69   16.024  324.825   2.4192  325.926   2.4582 -1.101288 3.448918 
1 1 1    3    7   37 o  101.587   1.0238  103.319   2.0768  101.148   3.0039  105.307   2.8744  100.563   1.4936  102.611   1.4006 -2.047958 2.047546 
1 1 1    3    7   38 o  187.282   1.1335  350.561   4.1833  349.238   5.4629  352.436   6.5046  186.859   1.4618  187.705   1.7327 -0.8453827 2.266915 
1 1 1    3    7   39 o   73.785   0.9907   54.500   1.4356   54.207   2.2519   54.701   1.8633   73.616   1.5295   73.954   1.2598 -0.3382263 1.981497 
1 1 1    3    7   40 o  167.658   1.0760  280.920   3.6022  285.548   5.2651  276.847   4.9391  168.953   1.5582  166.362   1.4844 2.591583 2.152066 
1 1 1    3    7   41 o  257.320   1.3163  661.960   6.7677  650.518   9.3392  674.612   9.8208  254.983   1.8313  259.658   1.8911 -4.674377 2.632507 
1 1 1    3    7   42 f  207.856   1.0934  431.914   4.5414  425.097   6.2703  439.436   6.5864  206.133   1.5209  209.578   1.5713 -3.444504 2.186856 
1 1 1    3    7   43 o   62.961   0.8789   38.992   1.0260   37.936   1.2295   41.413   1.8617   61.584   0.9982   64.337   1.4469 -2.752670 1.757806 
1 1 1    3    7   44 o   66.868   0.6747   44.741   0.8999   44.953   1.2302   44.496   1.3199   67.039   0.9175   66.696   0.9895 0.3430328 1.349397 
1 1 1    3    7   45 o   86.498   0.6526   74.726   1.1214   73.890   1.4976   75.792   1.6919   85.949   0.8712   87.046   0.9718 -1.096848 1.305175 
1 1 1    3    7   46 f  165.999   0.9281  276.107   3.0762  284.217   4.2709  267.364   4.4345  168.539   1.2670  163.458   1.3565 5.080307 1.856158 
1 1 1    3    7   47 o   66.619   0.6053   44.189   0.8046   47.594   1.1883   41.307   1.0933   68.977   0.8613   64.261   0.8507 4.716751 1.210608 
1 1 1    3    7   48 o  175.189   0.9393  307.319   3.2885  311.844   4.5836  302.518   4.7208  176.522   1.2983  173.857   1.3577 2.665863 1.878520 
1 1 1    3    7   49 o  104.266   0.7745  108.684   1.6039  109.634   2.4194  107.939   2.1423  104.669   1.1557  103.864   1.0313 0.8043289 1.548961 
1 1 1    3    7   50 o   42.268   0.7102   17.796   0.5986   16.849   0.8102   18.935   0.8884   41.035   0.9872   43.501   1.0211 -2.465252 1.420304 
1 1 1    3    7   51 o   39.650   0.6881   15.753   0.5447   16.766   0.7686   14.730   0.7720   40.934   0.9389   38.366   1.0061 2.567757 1.376136 
1 1 1    3    7   52 o  120.715   0.7356  145.629   1.7733  142.027   2.4312  149.724   2.5922  119.124   1.0205  122.306   1.0597 -3.181618 1.471173 
1 1 1    3    7   53 o   72.365   0.5627   52.384   0.8142   53.169   1.1657   51.635   1.1378   72.895   0.7996   71.836   0.7919 1.058853 1.125376 
1 1 1    3    7   54 o   95.085   0.6196   90.477   1.1782   89.599   1.6526   91.384   1.6801   94.616   0.8733   95.553   0.8791 -0.9371490 1.239178 
1 1 1    3    7   55 o   87.699   0.5892   76.971   1.0335   76.257   1.4515   77.705   1.4718   87.286   0.8315   88.111   0.8352 -0.8246994 1.178494 
1 1 1    3    7   56 o   57.326   0.5763   32.950   0.6488   33.182   0.8430   32.613   1.0163   57.580   0.7320   57.072   0.8904 0.5079498 1.152655 
1 1 1    3    7   57 o   48.205   0.7063   23.302   0.6713   23.143   1.0388   23.417   0.8795   48.056   1.0808   48.354   0.9095 -0.2980232 1.412578 
1 1 1    3    7   58 o   7.5629   2.1486   0.2647   0.5001   0.1075   0.6917   0.4370   0.7240   7.0390   2.9409   8.0868   3.1332 -1.047753 4.297212 
1 1 1    3    7   59 o   28.893   0.7589   8.3995   0.4243   8.4710   0.5375   8.2812   0.6914   29.069   0.9244   28.717   1.2039 0.3519306 1.517836 
1 1 1    3    7   60 f   64.698   0.6159   41.953   0.7961   42.204   1.1549   41.725   1.0989   64.879   0.8900   64.517   0.8516 0.3621368 1.231813 
1 1 1    3    7   61 o   30.126   0.8699   9.2830   0.4920   8.7050   0.8444   9.5801   0.6053   29.367   1.4376   30.885   0.9800 -1.517338 1.739813 
1 1 1    3    7   62 o   26.297   0.6567   6.9553   0.3437   7.0267   0.4652   6.8695   0.5101   26.452   0.8794   26.142   0.9755 0.3102341 1.313408 
1 1 1    3    7   63 o   15.353   0.9594   2.4471   0.2871   2.8604   0.3898   1.9567   0.4246   16.833   1.1577   13.874   1.5301 2.959242 1.918705 
1 1 1    3    7   64 o   8.3013   1.8010   0.7299   0.2942   0.7578   0.3311   0.6251   0.6411   8.3999   1.9972   8.2027   2.9977 0.1971855 3.602056 
1 1 1    3    7   65 o   23.462   0.6378   5.7029   0.2817   5.0849   0.4736   6.0411   0.3504   22.414   1.0565   24.510   0.7147 -2.096766 1.275543 
1 1 1    3    7   66 o   4.9285   1.4524   0.0798   0.2273   0.1378   0.3877   0.0493   0.2805   5.4156   2.2269   4.4414   1.8651 0.9742370 2.904824 
1 1 1    3    7   67 o   11.700   0.9274   1.3454   0.2071   1.6231   0.3625   1.2107   0.2523   12.520   1.4476   10.880   1.1596 1.640013 1.854777 
1 1 1    3    7   68 o   18.760   0.5796   3.5829   0.2165   3.2833   0.3110   3.8649   0.3017   17.981   0.8647   19.539   0.7720 -1.558075 1.159166 
1 1 1    3    7   69 o   5.6824   1.3035   0.3306   0.1619   0.4389   0.2810   0.2768   0.1981   6.2569   1.9952   5.1078   1.6780 1.149090 2.607026 
1 1 1    3    7   70 o   9.2152   0.8969   0.9474   0.1480   0.7833   0.2493   1.0367   0.1839   8.3977   1.5419   10.033   0.9167 -1.634906 1.793788 
1 1 1    3    7   71 o   18.919   0.3789   3.6704   0.1338   3.4997   0.2330   3.7544   0.1635   18.540   0.6284   19.297   0.4237 -0.7567368 0.7578879 
1 1 1    3    7   72 o   7.9934   0.8105   0.7043   0.1189   0.6538   0.1994   0.7322   0.1482   7.6133   1.3584   8.3734   0.8847 -0.7601423 1.621082 
1 1 1    3    7   73 o   11.182   0.5283   1.4012   0.1076   0.9725   0.1749   1.6622   0.1365   9.5951   0.9115   12.770   0.5343 -3.174431 1.056537 
1 1 1    3    7   74 o   6.1566   0.8412   0.4712   0.0952   0.3103   0.1566   0.5653   0.1198   5.0119   1.4689   7.3013   0.8204 -2.289466 1.682438 
1 1 1    3    7   75 o   5.7146   0.7782   0.3852   0.0824   0.3568   0.1393   0.4005   0.1021   5.3545   1.3098   6.0746   0.8405 -0.7200599 1.556321 
1 1 1    3    7   76 f   7.5008   0.4985   0.6041   0.0706   0.5747   0.1194   0.6198   0.0876   7.2820   0.8198   7.7195   0.5675 -0.4374909 0.9970604 
1 1 1    3    7   77 o   3.1837   0.8030   0.0886   0.0674   0.1908   0.1084   0.0242   0.0860   3.9482   1.2363   2.4193   1.0252 1.528957 1.606097 
1 1 1    3    7   78 o   2.2949   0.7088   0.0047   0.0610  -0.0131   0.0977   0.0160   0.0781   2.3142   1.0329   2.2756   0.9710 0.3862572E-01 1.417594 
1 1 1    3    7   79 o   4.9958   0.5290   0.2723   0.0496   0.2591   0.0802   0.2805   0.0631   4.8141   0.8648   5.1775   0.6096 -0.3634396 1.058087 
1 1 1    3    7   80 f   2.6533   0.7147   0.0630   0.0501   0.0774   0.0876   0.0559   0.0611   2.8501   1.0932   2.4565   0.9210 0.3936181 1.429402 
1 1 1    3    7   81 o   4.1216   0.5184   0.1869   0.0390   0.1745   0.0670   0.1933   0.0480   3.9289   0.8749   4.3143   0.5564 -0.3853502 1.036850 
1 1 1    3    7   82 o   3.0365   0.5917   0.0967   0.0364   0.1368   0.0606   0.0740   0.0456   3.4729   0.8724   2.6001   0.7996 0.8728094 1.183448 
1 1 1    3    8    0 o  817.841   4.0054  6690.83   92.643  6690.83   92.643  6690.83   92.643  817.841   5.6645  817.841   5.6645 0.000000 0.000000 
1 1 1    3    8    1 o  361.275   2.1700  1305.28   15.679  1297.73   22.063  1312.97   22.284  360.221   3.0625  362.329   3.0751 -2.108002 4.339918 
1 1 1    3    8    2 o  235.415   1.3737  554.011   6.4657  562.612   9.2831  545.906   9.0107  237.189   1.9569  233.641   1.9283 3.547852 2.747341 
1 1 1    3    8    3 o  364.842   1.8941  1329.92   13.810  1301.26   19.069  1361.52   20.025  360.714   2.6433  368.970   2.7136 -8.255981 3.788244 
1 1 1    3    8    4 o  255.068   1.4417  650.636   7.3545  650.367   10.404  650.904   10.398  255.016   2.0399  255.121   2.0378 -0.1052399 2.883328 
1 1 1    3    8    5 o  116.438   1.3239  135.627   3.0818  133.704   4.3988  137.480   4.3189  115.627   1.9021  117.249   1.8418 -1.621819 2.647703 
1 1 1    3    8    6 o  359.717   2.1718  1289.31   15.452  1326.09   23.832  1262.63   20.297  364.123   3.2725  355.311   2.8562 8.811676 4.343606 
1 1 1    3    8    7 o  705.075   3.7944  4973.90   53.506  4956.81   75.395  4991.25   75.946  703.855   5.3559  706.295   5.3763 -2.439758 7.588832 
1 1 1    3    8    8 o  614.808   3.3272  3781.62   40.911  3768.81   57.644  3794.61   58.073  613.760   4.6959  615.856   4.7148 -2.096497 6.654434 
1 1 1    3    8    9 o  136.208   1.2592  185.473   3.4296  180.454   4.8024  190.697   4.8993  134.328   1.7876  138.088   1.7740 -3.759521 2.518412 
1 1 1    3    8   10 o  748.024   4.0181  5600.31   60.112  5596.72   84.992  5603.90   85.031  747.784   5.6829  748.264   5.6819 -0.4799805 8.036139 
1 1 1    3    8   11 o   22.180   4.2789   5.0322   2.0642   7.2493   2.8792   2.6872   2.9611   26.403   5.6201   17.956   6.4539 8.446686 8.557898 
1 1 1    3    8   12 o  128.407   2.0318  164.506   5.1197  167.066   8.0903  162.796   6.6120  129.235   3.1301  127.579   2.5914 1.656624 4.063543 
1 1 1    3    8   13 o  334.861   1.9758  1121.18   13.204  1127.63   19.336  1115.54   18.075  335.761   2.8795  333.961   2.7061 1.800201 3.951517 
1 1 1    3    8   14 o  133.879   1.2480  179.235   3.3414  176.828   4.6997  181.695   4.7518  132.971   1.7672  134.788   1.7627 -1.817337 2.495994 
1 1 1    3    8   15 o  501.842   2.6225  2519.44   26.322  2516.52   37.202  2522.36   37.247  501.552   3.7086  502.133   3.7089 -0.5813293 5.244977 
1 1 1    3    8   16 o  350.622   2.7202  1226.98   18.922  1251.97   28.769  1207.92   25.120  353.754   4.0662  347.491   3.6144 6.263153 5.440406 
1 1 1    3    8   17 o  473.886   2.5983  2246.32   24.625  2256.37   35.037  2236.51   34.617  474.932   3.6886  472.839   3.6605 2.093201 5.196683 
1 1 1    3    8   18 o  381.504   2.1380  1455.65   16.312  1445.74   22.935  1465.79   23.206  380.190   3.0162  382.817   3.0310 -2.626556 4.276022 
1 1 1    3    8   19 o  468.101   2.7301  2192.56   25.406  2198.57   34.139  2185.10   38.035  468.828   3.6409  467.374   4.0690 1.454010 5.460099 
1 1 1    3    8   20 o  123.154   1.3329  151.869   3.2553  150.185   4.9211  153.178   4.3407  122.546   2.0079  123.762   1.7536 -1.216087 2.665864 
1 1 1    3    8   21 o   99.693   1.4890   99.650   2.9520   96.798   4.3807  102.023   3.9955   98.382   2.2264  101.003   1.9779 -2.621391 2.978050 
1 1 1    3    8   22 f  647.278   3.4847  4190.38   45.101  4233.89   64.588  4148.98   63.007  650.554   4.9641  644.001   4.8918 6.553040 6.969374 
1 1 1    3    8   23 o  477.178   2.6068  2276.72   24.871  2307.08   35.701  2248.08   34.667  480.267   3.7168  474.088   3.6562 6.178986 5.213668 
1 1 1    3    8   24 o  399.913   2.3993  1599.71   19.161  1598.03   27.871  1601.21   26.384  399.711   3.4864  400.114   3.2971 -0.4031067 4.798544 
1 1 1    3    8   25 o  216.687   1.5104  469.517   6.5452  476.044   9.3133  463.147   9.2004  218.175   2.1344  215.199   2.1376 2.975601 3.020765 
1 1 1    3    8   26 o  272.263   1.6070  739.887   8.7318  720.315   11.902  762.700   12.850  268.373   2.2175  276.154   2.3265 -7.781555 3.214011 
1 1 1    3    8   27 o  107.237   1.4517  114.988   3.0631  115.135   4.7832  114.886   3.9882  107.295   2.2290  107.180   1.8605 0.1144028 2.903420 
1 1 1    3    8   28 o  173.549   1.7146  299.992   5.9266  314.258   8.8716  288.494   7.9645  177.259   2.5024  169.839   2.3447 7.419708 3.429266 
1 1 1    3    8   29 o  205.205   1.3576  420.946   5.5608  418.254   7.6160  424.020   8.1383  204.503   1.8621  205.906   1.9762 -1.403625 2.715292 
1 1 1    3    8   30 o  759.098   4.0598  5767.50   61.633  5744.36   86.706  5791.13   87.627  757.561   5.7227  760.634   5.7601 -3.073242 8.119590 
1 1 1    3    8   31 o  166.804   1.2877  278.888   4.1990  281.263   5.4080  275.282   6.6634  167.702   1.6124  165.906   2.0082 1.796478 2.575366 
1 1 1    3    8   32 o  148.694   1.0509  221.134   3.1251  222.802   4.4012  219.438   4.4381  149.260   1.4743  148.128   1.4980 1.131302 2.101851 
1 1 1    3    8   33 o  397.489   2.2307  1579.35   17.368  1587.07   27.528  1574.25   22.385  398.278   3.4559  396.700   2.8215 1.578156 4.461377 
1 1 1    3    8   34 o  307.890   1.5836  948.107   9.7498  943.461   13.647  952.953   13.934  307.120   2.2217  308.660   2.2572 -1.539856 3.167198 
1 1 1    3    8   35 o  460.923   2.2803  2124.61   21.009  2092.34   29.137  2159.56   30.321  457.283   3.1859  464.564   3.2634 -7.280731 4.560637 
1 1 1    3    8   36 o   61.640   1.3187   37.516   1.5553   36.382   1.9222   39.663   2.6465   60.312   1.5936   62.968   2.1015 -2.656269 2.637366 
1 1 1    3    8   37 o  188.296   1.0648  354.670   4.0094  360.567   5.6637  348.746   5.6765  189.866   1.4915  186.727   1.5200 3.138992 2.129544 
1 1 1    3    8   38 o  201.413   1.1486  405.996   4.6038  407.918   6.2158  403.660   6.8522  201.945   1.5390  200.882   1.7055 1.062424 2.297222 
1 1 1    3    8   39 o  234.006   1.2251  546.857   5.7223  533.626   7.8149  562.150   8.4021  230.962   1.6918  237.050   1.7722 -6.088379 2.450107 
1 1 1    3    8   40 o  181.281   1.0001  328.659   3.6244  326.484   5.0442  330.980   5.2112  180.662   1.3960  181.900   1.4324 -1.238174 2.000211 
1 1 1    3    8   41 o   31.532   1.0760   9.9547   0.6769   10.063   0.9280   9.8315   0.9895   31.716   1.4630   31.348   1.5782 0.3680878 2.151979 
1 1 1    3    8   42 o  103.149   0.9436  106.137   1.8837  107.630   3.0913  105.255   2.3757  103.720   1.4902  102.579   1.1580 1.141098 1.887254 
1 1 1    3    8   43 o  250.598   1.3046  628.649   6.5353  625.644   9.3855  631.478   9.1054  250.013   1.8770  251.184   1.8125 -1.170639 2.609261 
1 1 1    3    8   44 o   38.142   0.8259   14.726   0.6157   13.679   0.9605   15.457   0.8022   36.975   1.2989   39.309   1.0204 -2.333706 1.651732 
1 1 1    3    8   45 o  149.091   0.8476  222.534   2.5236  225.266   3.4865  219.528   3.6575  150.055   1.1618  148.127   1.2346 1.927734 1.695256 
1 1 1    3    8   46 o  119.859   0.8021  143.438   1.9178  139.849   2.6067  147.673   2.8316  118.229   1.1024  121.488   1.1654 -3.258675 1.604182 
1 1 1    3    8   47 o  142.267   0.8319  201.667   2.3310  197.763   3.0288  207.338   3.6506  140.592   1.0772  143.941   1.2681 -3.349274 1.663828 
1 1 1    3    8   48 o   43.099   0.8538   18.870   0.6732   19.306   0.8083   17.885   1.2162   43.929   0.9200   42.269   1.4387 1.660328 1.707682 
1 1 1    3    8   49 o   91.378   0.8300   83.645   1.5141   85.015   2.0888   82.128   2.1978   92.169   1.1331   90.586   1.2131 1.583000 1.660019 
1 1 1    3    8   50 o   90.200   0.8078   81.395   1.4526   81.002   1.9742   81.858   2.1449   89.966   1.0972   90.434   1.1859 -0.4683151 1.615636 
1 1 1    3    8   51 o   21.992   1.6658   4.9258   0.7133   5.1965   0.9245   4.5277   1.1210   22.761   2.0310   21.223   2.6410 1.537678 3.331656 
1 1 1    3    8   52 o   9.2370   2.5322   0.5454   0.6711   0.7310   0.8840   0.2928   1.0312   9.5532   3.5170   8.9209   3.6440 0.6322536 5.064391 
1 1 1    3    8   53 o   37.357   1.1002   13.836   0.8011   13.330   1.0157   14.668   1.3032   36.474   1.3924   38.241   1.7039 -1.767635 2.200453 
1 1 1    3    8   54 o   78.789   0.8540   62.179   1.3450   62.035   1.8729   62.333   1.9328   78.696   1.1899   78.881   1.2251 -0.1846466 1.707915 
1 1 1    3    8   55 o   83.828   0.8133   70.408   1.3632   68.821   1.9255   72.004   1.9303   82.879   1.1616   84.777   1.1385 -1.898399 1.626503 
1 1 1    3    8   56 o   56.142   0.7447   31.659   0.8269   32.144   1.0958   31.018   1.2603   56.651   0.9672   55.634   1.1327 1.017307 1.489417 
1 1 1    3    8   57 o   7.3040   2.1436   0.1402   0.5161   0.2187   0.7114   0.0529   0.7499   7.4293   3.0293   7.1788   3.0337 0.2505598 4.287210 
1 1 1    3    8   58 o   27.847   0.9201   7.7906   0.5122   7.8691   0.7150   7.7078   0.7341   27.993   1.2770   27.701   1.3250 0.2927113 1.840262 
1 1 1    3    8   59 f   43.439   0.6397   18.908   0.5557   18.496   0.7770   19.341   0.7950   42.954   0.9044   43.924   0.9050 -0.9701614 1.279474 
1 1 1    3    8   60 o   23.773   0.8241   5.6748   0.3916   5.5393   0.5416   5.8233   0.5668   23.478   1.1533   24.069   1.1775 -0.5918941 1.648266 
1 1 1    3    8   61 o   25.524   1.1085   7.0441   0.4535   5.8326   0.9585   7.3937   0.5148   23.917   2.0037   27.132   0.9488 -3.214449 2.216992 
1 1 1    3    8   62 o   14.764   0.9868   2.2065   0.2906   2.4238   0.4148   1.9972   0.4071   15.485   1.3394   14.044   1.4495 1.441418 1.973629 
1 1 1    3    8   63 o   22.259   0.6235   4.9784   0.2774   4.8071   0.3846   5.1641   0.4004   21.861   0.8797   22.657   0.8837 -0.7965965 1.246913 
1 1 1    3    8   64 o   21.060   0.7539   4.3803   0.2771   4.2774   0.3196   4.6915   0.5560   20.625   0.7749   21.494   1.2934 -0.8694363 1.507751 
1 1 1    3    8   65 o   6.5543   1.4314   0.4411   0.2085   0.3340   0.2812   0.5720   0.3107   5.8372   1.9990   7.2713   2.0491 -1.434093 2.862714 
1 1 1    3    8   66 o   10.640   0.9490   1.1500   0.2000   1.4002   0.2982   0.9455   0.2695   11.695   1.2749   9.5858   1.4060 2.109019 1.897904 
1 1 1    3    8   67 o   15.299   0.5468   2.3715   0.1652   2.4005   0.2176   2.3320   0.2536   15.424   0.7055   15.174   0.8357 0.2493248 1.093665 
1 1 1    3    8   68 o   6.1265   1.3780   0.4100   0.1862   0.3680   0.3184   0.4318   0.2296   5.9974   2.1201   6.2557   1.7608 -0.2582879 2.755918 
1 1 1    3    8   69 o   4.2938   1.1875  -0.0332   0.1640   0.3748   0.2758  -0.2563   0.2040   5.8488   1.9800   2.7387   1.3116 3.110055 2.375070 
1 1 1    3    8   70 o   3.4893   1.0897  -0.0205   0.1443  -0.0291   0.2398  -0.0157   0.1807   3.6981   1.6369   3.2805   1.4388 0.4175911 2.179367 
1 1 1    3    8   71 o   8.4953   0.8030   0.7680   0.1300   0.7654   0.2187   0.7694   0.1617   8.4050   1.3010   8.5857   0.9417 -0.1807146 1.606022 
1 1 1    3    8   72 o   10.584   0.5900   1.2042   0.1162   1.0540   0.1976   1.2836   0.1436   9.9766   0.9903   11.192   0.6416 -1.215433 1.180029 
1 1 1    3    8   73 o   3.1106   0.9537   0.0133   0.1071   0.0577   0.1730  -0.0143   0.1363   3.4329   1.4542   2.7883   1.2342 0.6446643 1.907336 
1 1 1    3    8   74 o   9.1503   0.5086   0.8978   0.0878   0.8194   0.1470   0.9413   0.1095   8.7524   0.8400   9.5483   0.5736 -0.7959080 1.017153 
1 1 1    3    8   75 o   6.0812   0.6892   0.3982   0.0812   0.4782   0.1367   0.3546   0.1008   6.4801   1.0549   5.6824   0.8873 0.7977757 1.378455 
1 1 1    3    8   76 o   2.7348   0.8120   0.0440   0.0750   0.0085   0.1213   0.0661   0.0955   2.6591   1.1723   2.8106   1.1240 -0.1515398 1.624073 
1 1 1    3    8   77 o   3.2743   0.8203   0.1204   0.0666   0.1136   0.1066   0.1247   0.0852   3.2518   1.2169   3.2969   1.1003 -0.4508448E-01 1.640578 
1 1 1    3    8   78 o   4.4238   0.6755   0.2176   0.0569   0.2601   0.0924   0.1916   0.0722   4.7411   1.0046   4.1066   0.9034 0.6345239 1.351097 
1 1 1    3    8   79 o   4.5685   0.5736   0.2323   0.0493   0.2143   0.0793   0.2437   0.0629   4.3268   0.9428   4.8101   0.6535 -0.4833584 1.147198 
1 1 1    3    8   80 o   6.2844   0.3398   0.4259   0.0361   0.3680   0.0714   0.4457   0.0418   5.9334   0.6021   6.6355   0.3150 -0.7021508 0.6795040 
1 1 1    3    8   81 o   4.2359   0.5363   0.2070   0.0397   0.1662   0.0714   0.2252   0.0478   3.8015   0.9428   4.6704   0.5115 -0.8688848 1.072601 
1 1 1    3    8   82 o   2.6165   0.7054   0.0628   0.0519   0.0805   0.0668   0.0356   0.0826   2.7635   0.9714   2.4695   1.0231 0.2939806 1.410830 
1 1 1    3    9    0 o   49.460   2.3170   24.786   3.2123   24.786   3.2123   24.786   3.2123   49.460   3.2767   49.460   3.2767 0.000000 0.000000 
1 1 1    3    9    1 o  367.125   2.2035  1347.92   16.177  1358.10   23.069  1338.06   22.692  368.489   3.1302  365.760   3.1020 2.728912 4.406918 
1 1 1    3    9    2 o  766.703   4.4806  5885.08   68.644  5833.33   98.954  5933.08   95.303  763.439   6.4808  769.967   6.1888 -6.528198 8.961154 
1 1 1    3    9    3 o  587.398   3.5723  3452.22   41.967  3453.44   59.414  3451.00   59.286  587.501   5.0565  587.294   5.0474 0.2066650 7.144561 
1 1 1    3    9    4 o  331.489   2.1486  1098.93   14.242  1106.83   20.358  1091.35   19.932  332.656   3.0600  330.322   3.0170 2.334686 4.297169 
1 1 1    3    9    5 o  266.265   2.2120  709.973   11.748  696.952   17.171  721.429   16.107  263.965   3.2526  268.565   2.9987 -4.600281 4.423976 
1 1 1    3    9    6 o  117.838   1.6079  137.495   3.7037  145.237   5.9722  132.657   4.7212  120.505   2.4780  115.171   2.0497 5.334251 3.215825 
1 1 1    3    9    7 f  346.137   2.2230  1197.19   15.375  1225.14   22.336  1172.01   21.195  349.972   3.1911  342.302   3.0959 7.669556 4.446097 
1 1 1    3    9    8 o  276.901   2.0852  767.506   11.536  781.445   16.037  752.561   16.606  279.510   2.8687  274.292   3.0270 5.217865 4.170444 
1 1 1    3    9    9 o  385.106   2.5094  1482.17   19.267  1466.08   26.157  1501.26   28.486  382.828   3.4162  387.384   3.6768 -4.555450 5.018886 
1 1 1    3    9   10 o  432.274   2.6861  1869.40   23.223  1864.22   32.807  1874.61   32.877  431.674   3.8000  432.875   3.7975 -1.201202 5.372218 
1 1 1    3    9   11 o  597.132   3.4187  3567.83   40.825  3588.44   58.194  3547.86   57.286  598.828   4.8590  595.436   4.8104 3.392029 6.837403 
1 1 1    3    9   12 o  162.474   1.5314  259.482   4.6830  277.267   8.2687  251.084   5.6821  166.498   2.4831  158.449   1.7930 8.049377 3.062800 
1 1 1    3    9   13 o   54.019   2.1354   29.146   2.3035   29.908   3.3687   28.476   3.1569   54.681   3.0804   53.357   2.9583 1.323898 4.270843 
1 1 1    3    9   14 o  708.651   4.0233  5026.31   57.022  5022.64   80.707  5029.98   80.576  708.391   5.6965  708.911   5.6831 -0.5191650 8.046560 
1 1 1    3    9   15 o  354.789   2.3593  1262.24   16.170  1246.95   26.482  1271.33   20.419  353.058   3.7504  356.520   2.8637 -3.462097 4.718694 
1 1 1    3    9   16 o  472.508   2.5978  2233.26   24.549  2245.33   34.852  2221.38   34.584  473.775   3.6781  471.240   3.6695 2.534332 5.195543 
1 1 1    3    9   17 o  297.551   2.0997  885.596   12.493  889.085   17.514  881.982   17.826  298.148   2.9372  296.954   3.0014 1.194580 4.199467 
1 1 1    3    9   18 o  255.952   1.6627  654.991   8.5101  667.183   12.160  643.288   11.914  258.285   2.3540  253.618   2.3488 4.667191 3.325364 
1 1 1    3    9   19 o  316.802   2.1586  1002.66   13.089  999.897   16.286  1007.71   21.997  316.193   2.5754  317.412   3.4650 -1.218445 4.317267 
1 1 1    3    9   20 o  421.436   2.7930  1775.60   23.532  1808.94   33.857  1744.44   32.730  425.261   3.9807  417.612   3.9187 7.649353 5.585907 
1 1 1    3    9   21 o  211.629   1.3911  447.903   5.8869  448.340   8.2552  447.450   8.3971  211.734   1.9494  211.523   1.9849 0.2104950 2.782119 
1 1 1    3    9   22 o  266.830   1.6465  712.219   8.7842  703.728   12.534  720.416   12.315  265.267   2.3625  268.394   2.2941 -3.127502 3.293071 
1 1 1    3    9   23 o  412.662   2.4119  1703.16   19.904  1697.01   27.937  1709.50   28.366  411.906   3.3911  413.419   3.4307 -1.512848 4.823826 
1 1 1    3    9   24 o  190.488   1.3021  362.759   4.9597  372.090   7.0838  353.786   6.9465  192.890   1.8362  188.086   1.8466 4.804337 2.604169 
1 1 1    3    9   25 o  467.487   2.6533  2186.86   24.528  2191.18   32.368  2181.04   37.593  468.040   3.4578  466.934   4.0255 1.105927 5.306687 
1 1 1    3    9   26 o  569.391   2.8118  3243.26   32.020  3253.64   45.422  3233.00   45.145  570.297   3.9823  568.486   3.9706 1.810974 5.623541 
1 1 1    3    9   27 o  261.448   1.6484  683.912   8.5820  680.799   12.728  686.508   11.621  260.901   2.4392  261.996   2.2178 -1.095245 3.296725 
1 1 1    3    9   28 o  505.114   2.8536  2547.24   28.407  2583.20   44.255  2522.04   37.046  508.121   4.3547  502.107   3.6890 6.014526 5.707265 
1 1 1    3    9   29 o  447.432   2.2370  2002.51   20.018  2008.00   28.346  1997.05   28.273  448.043   3.1633  446.821   3.1638 1.222412 4.473948 
1 1 1    3    9   30 o  208.846   1.6158  436.069   6.6676  435.145   8.7698  437.334   10.264  208.587   2.1022  209.106   2.4543 -0.5189819 3.231554 
1 1 1    3    9   31 o  179.079   1.2141  320.687   4.3482  325.112   6.1870  316.369   6.1122  180.299   1.7158  177.858   1.7183 2.440857 2.428237 
1 1 1    3    9   32 o  162.212   1.6687  262.773   5.3751  266.599   8.1277  259.799   7.1659  163.258   2.4892  161.166   2.2231 2.091324 3.337453 
1 1 1    3    9   33 f  224.257   1.4462  503.044   6.4859  507.603   9.1526  498.446   9.1923  225.278   2.0314  223.236   2.0589 2.041824 2.892340 
1 1 1    3    9   34 o   75.786   1.1621   57.460   1.7608   56.387   2.5043   58.510   2.4763   75.085   1.6676   76.486   1.6188 -1.400726 2.324117 
1 1 1    3    9   35 f  163.400   1.2751  267.250   4.1617  262.829   6.0103  271.323   5.7683  162.100   1.8539  164.701   1.7511 -2.600647 2.550175 
1 1 1    3    9   36 o  305.752   1.5605  935.243   9.5427  941.256   13.524  929.282   13.467  306.731   2.2046  304.773   2.2093 1.957489 3.121085 
1 1 1    3    9   37 o  233.805   1.2401  546.844   5.7988  550.938   8.1836  542.716   8.2179  234.684   1.7435  232.926   1.7641 1.758514 2.480282 
1 1 1    3    9   38 o  123.851   1.0738  153.344   2.6590  156.851   3.8215  150.052   3.7022  125.223   1.5259  122.479   1.5113 2.743866 2.147670 
1 1 1    3    9   39 o   82.350   0.8084   67.852   1.3269   68.134   1.8054   67.522   1.9569   82.536   1.0937   82.163   1.1908 0.3728256 1.616884 
1 1 1    3    9   40 o  232.717   1.2110  541.783   5.6355  539.234   7.8845  544.446   8.0579  232.158   1.6981  233.275   1.7271 -1.117157 2.422074 
1 1 1    3    9   41 o  142.642   0.8481  203.507   2.4193  204.754   3.4502  202.302   3.3932  143.072   1.2058  142.213   1.1930 0.8586731 1.696205 
1 1 1    3    9   42 o  136.328   0.8077  185.553   2.1950  181.720   2.9720  190.154   3.2557  134.783   1.1025  137.873   1.1807 -3.089310 1.615435 
1 1 1    3    9   43 o  100.973   0.7217  101.590   1.4493   98.460   1.9369  105.572   2.1845   99.214   0.9761  102.732   1.0632 -3.518326 1.443366 
1 1 1    3    9   44 o   56.799   0.5989   32.377   0.6732   33.062   0.8951   31.485   1.0215   57.494   0.7785   56.104   0.9104 1.389709 1.197823 
1 1 1    3    9   45 o  169.912   1.0072  288.903   3.4221  288.255   4.7919  289.578   4.8886  169.719   1.4117  170.106   1.4369 -0.3867493 2.014389 
1 1 1    3    9   46 o   51.155   0.8362   26.104   0.8530   27.174   1.2654   25.213   1.1548   52.112   1.2142   50.199   1.1502 1.913136 1.672499 
1 1 1    3    9   47 o  147.788   0.9285  218.609   2.7349  218.854   3.7174  218.319   4.0378  147.883   1.2569  147.692   1.3670 0.1907349 1.856966 
1 1 1    3    9   48 o   49.705   1.1310   24.707   1.1228   24.143   1.5419   25.344   1.6384   49.103   1.5700   50.307   1.6283 -1.204323 2.261974 
1 1 1    3    9   49 o   76.488   1.0750   58.752   1.6295   59.879   2.1747   57.308   2.4607   77.335   1.4060   75.641   1.6266 1.693939 2.150020 
1 1 1    3    9   50 o   74.294   0.9479   55.232   1.3995   54.973   1.8741   55.558   2.1043   74.102   1.2646   74.485   1.4125 -0.3831482 1.895892 
1 1 1    3    9   51 o  107.112   0.9600  114.762   2.0482  113.393   2.7673  116.421   3.0460  106.413   1.3002  107.811   1.4127 -1.398064 1.919960 
1 1 1    3    9   52 o   46.799   0.9837   21.712   0.8859   21.124   1.1038   22.776   1.4850   45.929   1.2017   47.669   1.5576 -1.740387 1.967301 
1 1 1    3    9   53 o   63.052   1.0035   39.994   1.2483   38.901   1.9160   40.800   1.6455   62.288   1.5380   63.816   1.2893 -1.527176 2.006933 
1 1 1    3    9   54 o   32.147   1.1442   10.378   0.7244   10.421   0.9463   10.316   1.1257   32.237   1.4677   32.057   1.7558 0.1805649 2.288431 
1 1 1    3    9   55 o   47.194   0.8400   22.316   0.7856   22.276   1.0426   22.367   1.1949   47.152   1.1056   47.235   1.2648 -0.8263016E-01 1.679907 
1 1 1    3    9   56 o   23.518   1.2632   5.6113   0.5880   6.0061   0.7955   5.1357   0.8731   24.450   1.6269   22.587   1.9328 1.862684 2.526362 
1 1 1    3    9   57 o   23.094   1.1201   5.3633   0.5151   5.3625   0.6968   5.3642   0.7649   23.098   1.5083   23.090   1.6562 0.8441925E-02 2.240145 
1 1 1    3    9   58 o   17.941   1.2174   3.2602   0.4342   2.8647   0.6165   3.6494   0.6115   16.847   1.8298   19.035   1.6064 -2.188261 2.434898 
1 1 1    3    9   59 o   9.0554   1.9112   0.8445   0.3773   0.6632   0.5319   1.0283   0.5354   8.2503   2.7494   9.8604   2.6553 -1.610101 3.822308 
1 1 1    3    9   60 o   34.806   0.6130   12.160   0.4264   11.959   0.6120   12.350   0.5944   34.524   0.8863   35.088   0.8471 -0.5640182 1.225976 
1 1 1    3    9   61 o   14.131   1.7991   2.3445   0.3998   1.6838   0.8328   2.5424   0.4557   12.403   3.2989   15.859   1.4368 -3.456209 3.598209 
1 1 1    3    9   62 o   9.7687   1.4668   0.9986   0.2874   1.4834   0.4216   0.5780   0.3927   12.056   1.7486   7.4812   2.3556 4.574940 2.933679 
1 1 1    3    9   63 o   7.7365   1.5816   0.6373   0.2602   0.5407   0.3686   0.7333   0.3673   7.2195   2.2834   8.2535   2.1889 -1.034022 3.163100 
1 1 1    3    9   64 o   7.3182   1.5323   0.5568   0.2392   0.4559   0.3151   0.6940   0.3675   6.6328   2.1127   8.0037   2.2199 -1.370867 3.064533 
1 1 1    3    9   65 o   16.815   0.6130   2.8514   0.2053   2.8108   0.2775   2.9005   0.3052   16.689   0.8314   16.940   0.9010 -0.2509499 1.225992 
1 1 1    3    9   66 o   9.8239   1.0057   0.9917   0.1969   1.0489   0.2936   0.9448   0.2655   10.073   1.4574   9.5749   1.3864 0.4979782 2.011489 
1 1 1    3    9   67 o   8.8187   0.9362   0.8066   0.1642   0.8285   0.2231   0.7807   0.2427   8.9668   1.2441   8.6706   1.3994 0.2962189 1.872471 
1 1 1    3    9   68 o   15.561   0.4914   2.4636   0.1513   2.5415   0.2016   2.3633   0.2288   15.859   0.6355   15.262   0.7497 0.5972242 0.9828290 
1 1 1    3    9   69 o   10.043   0.7572   1.0659   0.1482   1.1547   0.1949   0.9439   0.2283   10.597   0.9195   9.4886   1.2032 1.108513 1.514306 
1 1 1    3    9   70 o   3.8619   1.0666   0.1056   0.1226   0.0310   0.1707   0.1850   0.1761   3.3955   1.4418   4.3283   1.5721 -0.9328003 2.133144 
1 1 1    3    9   71 o   11.445   0.5799   1.3615   0.1260   1.3403   0.2135   1.3728   0.1561   11.312   0.9436   11.578   0.6743 -0.2652998 1.159803 
1 1 1    3    9   72 o   5.2721   1.0689   0.3101   0.1145   0.4104   0.1946   0.2569   0.1416   5.8292   1.6147   4.7150   1.4010 1.114229 2.137793 
1 1 1    3    9   73 o   4.2457   1.0165   0.2103   0.1017   0.1881   0.1676   0.2231   0.1279   4.1315   1.5298   4.3599   1.3389 -0.2283511 2.033005 
1 1 1    3    9   74 o   8.0249   0.5730   0.6895   0.0878   0.6922   0.1473   0.6881   0.1093   7.9544   0.9262   8.0955   0.6750 -0.1410470 1.146036 
1 1 1    3    9   75 f   9.6644   0.4143   0.9649   0.0765   1.0050   0.1298   0.9437   0.0946   9.7594   0.6650   9.5694   0.4944 0.1899529 0.8286530 
1 1 1    3    9   76 o   2.9768   0.7953   0.0760   0.0733  -0.0391   0.1175   0.1495   0.0939   2.3962   1.0935   3.5574   1.1551 -1.161216 1.590574 
1 1 1    3    9   77 o   5.5518   0.6260   0.3682   0.0620   0.2473   0.0987   0.4473   0.0798   4.5656   1.0933   6.5379   0.6101 -1.972369 1.251971 
1 1 1    3    9   78 o   4.8261   0.6032   0.2425   0.0555   0.3542   0.0905   0.1752   0.0702   5.7331   0.7892   3.9191   0.9124 1.814016 1.206325 
1 1 1    3    9   79 o   6.7646   0.3588   0.4722   0.0460   0.4726   0.0786   0.4720   0.0567   6.7327   0.5838   6.7965   0.4174 -0.6385326E-01 0.7176407 
1 1 1    3    9   80 o   3.6361   0.6110   0.1676   0.0462   0.0712   0.0809   0.2142   0.0562   2.7519   1.0517   4.5204   0.6221 -1.768483 1.221935 
1 1 1    3    9   81 o   4.0068   0.5475   0.1857   0.0392   0.1484   0.0698   0.2029   0.0474   3.5878   0.9549   4.4257   0.5357 -0.8378792 1.094943 
1 1 1    3   10    0 o  376.731   2.7710  1420.03   29.519  1420.03   29.519  1420.03   29.519  376.731   3.9188  376.731   3.9188 0.000000 0.000000 
1 1 1    3   10    1 o  276.740   2.1814  765.979   12.072  760.765   16.934  771.368   17.215  275.783   3.0701  277.697   3.0997 -1.914459 4.362752 
1 1 1    3   10    2 o  309.199   2.8628  956.025   17.695  942.163   24.587  970.921   25.487  306.877   4.0060  311.522   4.0907 -4.645142 5.725536 
1 1 1    3   10    3 o  509.562   3.1337  2597.86   31.934  2612.74   45.423  2583.32   44.906  511.004   4.4445  508.121   4.4188 2.883148 6.267324 
1 1 1    3   10    4 o  397.990   2.5115  1584.47   19.990  1577.41   28.109  1591.69   28.434  397.094   3.5393  398.886   3.5642 -1.792023 5.022932 
1 1 1    3   10    5 f  251.430   2.1380  633.114   10.719  643.161   14.673  621.614   15.698  253.575   2.8931  249.285   3.1485 4.289658 4.275913 
1 1 1    3   10    6 o  729.432   4.3940  5326.79   64.102  5324.58   90.583  5329.02   90.726  729.281   6.2105  729.584   6.2177 -0.3030396 8.788010 
1 1 1    3   10    7 o  224.455   1.5667  503.192   7.0246  491.011   9.6532  516.903   10.241  221.572   2.1784  227.338   2.2524 -5.765793 3.133487 
1 1 1    3   10    8 o  209.655   1.4445  439.250   6.0540  451.352   8.7249  428.013   8.4074  212.437   2.0535  206.872   2.0320 5.565079 2.888955 
1 1 1    3   10    9 o  212.899   1.4509  453.306   6.1772  452.729   8.6716  453.900   8.8015  212.761   2.0379  213.036   2.0657 -0.2747498 2.901752 
1 1 1    3   10   10 o  345.414   2.2213  1193.35   15.344  1186.86   21.528  1200.05   21.876  344.460   3.1249  346.367   3.1579 -1.907593 4.442672 
1 1 1    3   10   11 o  436.689   2.4328  1907.32   21.245  1891.89   29.745  1923.39   30.353  434.887   3.4198  438.491   3.4611 -3.603485 4.865626 
1 1 1    3   10   12 o  244.367   1.6312  597.019   7.9703  606.350   11.434  588.200   11.116  246.224   2.3219  242.511   2.2919 3.712692 3.262493 
1 1 1    3   10   13 o   87.297   1.8338   77.163   3.0925   80.104   3.9385   72.435   4.9941   89.495   2.2004   85.100   2.9343 4.395767 3.667647 
1 1 1    3   10   14 o  643.701   3.6940  4148.36   47.306  4124.62   70.510  4167.80   63.794  642.003   5.4914  645.399   4.9422 -3.395813 7.387910 
1 1 1    3   10   15 o  632.391   3.4235  3997.94   43.268  4082.38   62.629  3920.84   59.847  638.770   4.9023  626.012   4.7800 12.75781 6.846985 
1 1 1    3   10   16 o  511.324   2.6709  2615.24   27.314  2619.21   38.700  2611.30   38.555  511.710   3.7815  510.938   3.7730 0.7727356 5.341794 
1 1 1    3   10   17 o  266.823   1.5601  711.968   8.3253  706.249   11.722  717.789   11.826  265.742   2.2055  267.904   2.2072 -2.162354 3.120257 
1 1 1    3   10   18 o  1047.15   6.0521 10972.26  123.396 10950.31  157.374 11007.29  198.819  1045.94   7.5231  1048.36   9.4824 -2.423096 12.10425 
1 1 1    3   10   19 o  339.545   2.1456  1153.60   14.334  1150.19   22.362  1155.97   18.676  339.115   3.2971  339.975   2.7466 -0.8606873 4.291266 
1 1 1    3   10   20 o  346.312   1.8494  1199.62   12.808  1219.54   18.075  1179.53   18.151  349.201   2.5880  343.424   2.6426 5.776917 3.698843 
1 1 1    3   10   21 o  342.996   1.8840  1175.28   12.848  1188.57   19.298  1164.69   17.219  344.734   2.7989  341.258   2.5228 3.476227 3.768097 
1 1 1    3   10   22 o  319.462   1.8458  1020.45   11.737  1023.08   17.483  1018.30   15.836  319.835   2.7332  319.090   2.4815 0.7444763 3.691587 
1 1 1    3   10   23 o  349.904   1.8162  1224.29   12.709  1236.36   18.146  1212.67   17.804  351.596   2.5805  348.211   2.5565 3.384949 3.632472 
1 1 1    3   10   24 o  410.903   2.0840  1688.28   17.123  1709.40   24.529  1668.20   23.914  413.408   2.9666  408.398   2.9277 5.010681 4.168027 
1 1 1    3   10   25 o  276.737   1.5736  766.543   8.6870  774.972   11.902  756.935   12.708  278.367   2.1378  275.106   2.3097 3.261047 3.147211 
1 1 1    3   10   26 o  134.589   1.6393  181.484   4.3884  177.992   6.5241  184.369   5.9307  133.403   2.4453  135.774   2.1840 -2.370621 3.278597 
1 1 1    3   10   27 o  382.599   2.1441  1463.43   16.317  1471.32   24.416  1457.06   21.934  383.525   3.1831  381.673   2.8734 1.852814 4.288171 
1 1 1    3   10   28 o  419.317   2.1570  1758.97   18.081  1750.44   25.940  1767.04   25.216  418.326   3.1004  420.308   2.9997 -1.981476 4.314035 
1 1 1    3   10   29 o  362.819   1.8985  1316.04   13.756  1327.92   20.047  1305.47   18.910  364.363   2.7510  361.275   2.6171 3.088043 3.796998 
1 1 1    3   10   30 o  370.203   2.2972  1370.86   17.007  1380.66   24.267  1361.41   23.841  371.502   3.2661  368.904   3.2313 2.597931 4.594410 
1 1 1    3   10   31 o  184.595   1.4983  341.013   5.3930  341.710   6.9020  339.920   8.6419  184.841   1.8670  184.348   2.3439 0.4925385 2.996593 
1 1 1    3   10   32 o  208.516   1.3688  433.041   5.6243  424.543   7.3164  445.317   8.7937  206.029   1.7756  211.003   2.0838 -4.974701 2.737675 
1 1 1    3   10   33 o  360.386   1.8281  1299.27   13.176  1302.10   18.611  1296.42   18.657  360.780   2.5793  359.991   2.5913 0.7890320 3.656151 
1 1 1    3   10   34 o  133.237   0.9902  177.589   2.6379  179.754   3.7003  175.350   3.7615  134.064   1.3800  132.411   1.4204 1.653061 1.980404 
1 1 1    3   10   35 o  134.202   1.0101  180.290   2.7088  185.831   3.7935  174.527   3.8692  136.308   1.3915  132.096   1.4645 4.212082 2.020198 
1 1 1    3   10   36 o  222.772   1.2044  496.380   5.3648  494.623   7.5048  498.216   7.6720  222.370   1.6875  223.174   1.7188 -0.8048859 2.408704 
1 1 1    3   10   37 f  200.299   1.1034  401.312   4.4202  403.079   6.2448  399.537   6.2574  200.741   1.5554  199.857   1.5655 0.8843079 2.206830 
1 1 1    3   10   38 o  136.056   0.8734  185.081   2.3754  183.048   3.3005  187.266   3.4214  135.281   1.2199  136.830   1.2502 -1.548798 1.746747 
1 1 1    3   10   39 o  303.524   1.5324  921.944   9.3021  919.830   13.090  924.101   13.221  303.173   2.1589  303.874   2.1754 -0.7011414 3.064818 
1 1 1    3   10   40 o  109.302   0.7714  119.477   1.6787  119.295   2.2682  119.698   2.4964  109.211   1.0385  109.393   1.1410 -0.1820145 1.542815 
1 1 1    3   10   41 o   56.361   0.7451   31.948   0.8353   34.782   1.1604   28.901   1.2033   58.970   0.9839   53.752   1.1193 5.218250 1.490257 
1 1 1    3   10   42 o  124.764   0.7869  155.777   1.9574  156.532   2.6685  154.897   2.8798  125.093   1.0666  124.435   1.1572 0.6582565 1.573750 
1 1 1    3   10   43 o  136.045   0.8639  185.218   2.3490  183.620   3.3756  186.719   3.2708  135.474   1.2458  136.615   1.1971 -1.141068 1.727753 
1 1 1    3   10   44 o  243.413   1.3639  593.261   6.6397  593.589   9.3631  592.930   9.4171  243.482   1.9228  243.344   1.9349 0.1373138 2.727808 
1 1 1    3   10   45 o  142.054   0.9573  201.962   2.7187  201.235   3.8960  202.653   3.7956  141.803   1.3737  142.305   1.3336 -0.5017700 1.914601 
1 1 1    3   10   46 o   28.164   0.9603   7.9377   0.5279   7.9340   0.6765   7.9434   0.8443   28.158   1.2013   28.170   1.4986 -0.1150894E-01 1.920639 
1 1 1    3   10   47 f   72.684   0.6818   52.818   0.9899   52.150   1.3630   53.565   1.4402   72.198   0.9439   73.170   0.9842 -0.9716187 1.363645 
1 1 1    3   10   48 o   22.326   1.4092   4.8804   0.6203   5.6936   0.9838   4.3440   0.7991   23.831   2.0641   20.820   1.9191 3.011711 2.818423 
1 1 1    3   10   49 o  129.725   0.9172  168.362   2.3451  167.832   3.0637  169.113   3.6442  129.490   1.1830  129.959   1.4020 -0.4688568 1.834439 
1 1 1    3   10   50 o   82.360   0.8956   67.797   1.4677   66.793   1.9713   69.045   2.1985   81.682   1.2067   83.038   1.3238 -1.356186 1.791268 
1 1 1    3   10   51 o   78.204   0.9660   61.341   1.4977   61.891   1.9957   60.631   2.2660   78.615   1.2693   77.793   1.4564 0.8219147 1.931914 
1 1 1    3   10   52 o   29.855   1.2067   8.9341   0.7072   8.9081   0.9157   8.9726   1.1132   29.810   1.5358   29.900   1.8616 -0.9033203E-01 2.413373 
1 1 1    3   10   53 o   87.024   0.7358   75.773   1.2772   75.084   1.7390   76.579   1.8819   86.599   1.0041   87.450   1.0760 -0.8501129 1.471695 
1 1 1    3   10   54 o   44.595   0.7891   19.969   0.6976   20.297   0.9315   19.551   1.0528   45.018   1.0346   44.172   1.1917 0.8456802 1.578109 
1 1 1    3   10   55 o   71.812   0.6705   51.678   0.9614   52.198   1.3258   51.101   1.3963   72.197   0.9182   71.428   0.9774 0.7695999 1.341038 
1 1 1    3   10   56 o   35.508   0.8245   12.657   0.5835   12.837   0.7957   12.448   0.8581   35.785   1.1118   35.230   1.2178 0.5545235 1.649002 
1 1 1    3   10   57 o   27.452   0.9311   7.6004   0.5074   7.8626   0.6846   7.2808   0.7559   27.987   1.2230   26.916   1.4043 1.071613 1.862194 
1 1 1    3   10   58 o   32.031   0.7651   10.340   0.4879   10.957   0.6723   9.6542   0.7090   33.051   1.0171   31.011   1.1432 2.040255 1.530132 
1 1 1    3   10   59 o   24.654   0.8658   6.1401   0.4249   6.5512   0.5866   5.6866   0.6162   25.534   1.1487   23.774   1.2959 1.760120 1.731678 
1 1 1    3   10   60 o   18.276   0.9576   3.3688   0.3500   3.4117   0.4997   3.3274   0.4903   18.389   1.3587   18.162   1.3499 0.2274532 1.915295 
1 1 1    3   10   61 o   7.1907   2.0322   0.3183   0.3832   0.2856   0.8228   0.3273   0.4330   7.8998   3.2456   6.4816   2.4464 1.418263 4.064344 
1 1 1    3   10   62 o   21.606   0.6907   4.6963   0.2981   4.7965   0.4350   4.6077   0.4093   21.820   0.9967   21.393   0.9565 0.4274673 1.381455 
1 1 1    3   10   63 o   5.2457   1.5196   0.0981   0.2594   0.2305   0.3629  -0.0399   0.3708   5.7133   2.2174   4.7781   2.0785 0.9352098 3.039264 
1 1 1    3   10   64 o   14.849   0.8301   2.2339   0.2460   2.1448   0.3356   2.3375   0.3619   14.533   1.1545   15.164   1.1932 -0.6308184 1.660246 
1 1 1    3   10   65 f   9.5140   1.1365   0.9575   0.2080   1.1846   0.2990   0.7446   0.2895   10.736   1.3925   8.2914   1.7966 2.445066 2.273089 
1 1 1    3   10   66 o   28.257   0.3808   8.0028   0.2149   8.4355   0.3148   7.6254   0.2940   28.969   0.5434   27.545   0.5338 1.423525 0.7616715 
1 1 1    3   10   67 o   5.7275   1.2908   0.3495   0.1699   0.2618   0.2478   0.4274   0.2334   5.2193   1.8680   6.2357   1.7820 -1.016448 2.581628 
1 1 1    3   10   68 o   17.763   0.4073   3.1728   0.1415   3.1237   0.1814   3.2492   0.2262   17.605   0.5152   17.920   0.6311 -0.3153973 0.8146570 
1 1 1    3   10   69 o   15.239   0.6012   2.4193   0.1800   2.1410   0.2711   2.6384   0.2406   14.399   0.9414   16.079   0.7482 -1.679078 1.202495 
1 1 1    3   10   70 o   10.162   0.5600   1.0575   0.1118   1.0338   0.1444   1.0929   0.1766   10.046   0.7185   10.277   0.8591 -0.2307539 1.119988 
1 1 1    3   10   71 o   14.225   0.4710   2.0645   0.1243   2.1039   0.2225   2.0466   0.1498   14.257   0.7802   14.192   0.5277 0.6461906E-01 0.9419200 
1 1 1    3   10   72 o   2.9045   0.9019  -0.0148   0.1034  -0.0812   0.1501   0.0450   0.1425   2.6506   1.2206   3.1584   1.3280 -0.5077393 1.803787 
1 1 1    3   10   73 o   4.4154   0.9424   0.2301   0.0919   0.2925   0.1335   0.1739   0.1266   4.9339   1.3247   3.8969   1.3408 1.036987 1.884847 
1 1 1    3   10   74 o   4.5423   0.9212   0.2633   0.0880   0.2275   0.1457   0.2838   0.1103   4.2168   1.4393   4.8678   1.1501 -0.6509929 1.842342 
1 1 1    3   10   75 o   4.0431   0.8850   0.2055   0.0803   0.1595   0.1293   0.2343   0.1024   3.6770   1.3461   4.4091   1.1493 -0.7321236 1.769969 
1 1 1    3   10   76 o   3.1060   0.8362   0.0985   0.0725   0.0729   0.1138   0.1161   0.0941   2.9813   1.2128   3.2308   1.1515 -0.2495027 1.672426 
1 1 1    3   10   77 o   2.6288   0.7646   0.0459   0.0650   0.0158   0.1028   0.0660   0.0840   2.5304   1.0975   2.7271   1.0649 -0.1966746 1.529205 
1 1 1    3   10   78 o   4.2552   0.6636   0.2138   0.0551   0.1625   0.0881   0.2468   0.0706   3.7017   1.1057   4.8086   0.7342 -1.106994 1.327285 
1 1 1    3   10   79 o   4.4227   0.5954   0.2202   0.0485   0.2029   0.0829   0.2292   0.0598   4.1757   1.0037   4.6696   0.6407 -0.4939051 1.190701 
1 1 1    3   10   80 o   2.3457   0.6612   0.0387   0.0482  -0.0107   0.0825   0.0644   0.0595   2.1523   0.9554   2.5390   0.9143 -0.3866887 1.322436 
1 1 1    3   10   81 o   2.2462   0.6201   0.0378   0.0419  -0.0016   0.0682   0.0618   0.0532   2.0277   0.8866   2.4648   0.8673 -0.4370406 1.240266 
1 1 1    3   11    0 o  523.874   3.7307  2746.40   55.267  2746.40   55.267  2746.40   55.267  523.874   5.2761  523.874   5.2761 0.000000 0.000000 
1 1 1    3   11    1 o   92.510   2.2480   85.765   4.0962   84.682   6.3509   86.536   5.3600   92.006   3.4513   93.014   2.8813 -1.007050 4.495960 
1 1 1    3   11    2 o   36.805   3.7418   13.560   2.7465   12.242   3.8403   14.940   3.9296   34.973   5.4905   38.638   5.0851 -3.665607 7.483552 
1 1 1    3   11    3 o  340.160   2.1015  1156.90   14.293  1176.59   20.522  1138.35   19.917  342.969   2.9918  337.352   2.9520 5.617126 4.203010 
1 1 1    3   11    4 o  331.506   1.9463  1099.20   12.904  1101.80   18.257  1096.61   18.241  331.897   2.7504  331.115   2.7545 0.7817383 3.892595 
1 1 1    3   11    5 o  310.770   1.8546  965.888   11.526  960.639   16.157  971.326   16.447  309.911   2.6067  311.629   2.6388 -1.718353 3.709217 
1 1 1    3   11    6 o  496.157   2.7442  2462.07   27.224  2433.47   37.988  2492.28   39.035  493.196   3.8513  499.117   3.9104 -5.920654 5.488494 
1 1 1    3   11    7 o  413.076   2.2181  1706.74   18.324  1700.02   25.805  1713.58   26.025  412.256   3.1297  413.895   3.1439 -1.639496 4.436137 
1 1 1    3   11    8 o   38.978   2.7614   15.200   2.1524   15.526   3.0488   14.877   3.0391   39.394   3.8696   38.563   3.9404 0.8317986 5.522785 
1 1 1    3   11    9 o  662.494   3.2749  4391.07   43.388  4422.67   61.877  4360.50   60.857  664.837   4.6535  660.151   4.6093 4.686096 6.549891 
1 1 1    3   11   10 f  290.501   1.6063  843.037   9.3237  865.426   13.546  822.884   12.852  294.161   2.3025  286.841   2.2403 7.320160 3.212590 
1 1 1    3   11   11 o  668.683   3.3032  4472.86   44.168  4428.88   61.766  4518.87   63.184  665.323   4.6418  672.043   4.7009 -6.720886 6.606424 
1 1 1    3   11   12 o  373.926   1.9470  1398.44   14.561  1400.52   20.642  1396.38   20.542  374.203   2.7582  373.650   2.7488 0.5529175 3.894037 
1 1 1    3   11   13 o  386.267   2.5231  1493.26   19.464  1475.98   28.210  1508.96   26.889  384.131   3.6720  388.404   3.4615 -4.272949 5.046297 
1 1 1    3   11   14 o  679.088   3.5147  4610.38   47.474  4646.21   71.081  4581.53   63.785  681.451   5.2154  676.724   4.7128 4.727783 7.029319 
1 1 1    3   11   15 o  472.518   2.3831  2232.32   22.514  2201.98   31.355  2264.62   32.347  469.205   3.3413  475.831   3.3990 -6.625458 4.766268 
1 1 1    3   11   16 o  314.981   1.9541  992.140   12.309  999.435   17.570  985.110   17.249  316.118   2.7790  313.844   2.7480 2.273285 3.908237 
1 1 1    3   11   17 o  626.818   3.2549  3931.68   40.653  3945.72   55.210  3915.05   60.082  628.051   4.3953  625.586   4.8021 2.465088 6.509893 
1 1 1    3   11   18 o  639.767   3.3836  4095.73   43.273  4136.84   60.425  4052.44   61.999  643.068   4.6982  636.466   4.8706 6.602112 6.767231 
1 1 1    3   11   19 o  665.085   3.2775  4421.75   43.567  4507.05   62.998  4343.56   60.315  671.225   4.6928  658.944   4.5767 12.28094 6.555000 
1 1 1    3   11   20 o  312.071   2.1305  974.405   13.272  980.221   18.246  967.869   19.341  313.062   2.9141  311.080   3.1086 1.981750 4.260921 
1 1 1    3   11   21 o  317.736   1.7776  1008.11   11.223  1023.16   16.916  996.287   15.000  319.848   2.6444  315.624   2.3762 4.223816 3.555141 
1 1 1    3   11   22 o  463.594   2.6220  2147.62   24.247  2179.05   35.717  2120.75   33.022  466.733   3.8263  460.455   3.5858 6.278442 5.243952 
1 1 1    3   11   23 o  540.865   2.6866  2925.38   29.054  2962.49   41.698  2890.38   40.504  544.196   3.8312  537.535   3.7675 6.660767 5.373291 
1 1 1    3   11   24 o  258.883   1.4553  670.147   7.5337  677.434   10.767  663.157   10.545  260.262   2.0684  257.505   2.0476 2.756897 2.910506 
1 1 1    3   11   25 o  635.606   3.2802  4044.22   41.570  4068.16   56.703  4016.41   61.123  637.654   4.4462  633.557   4.8238 4.097595 6.560323 
1 1 1    3   11   26 o  197.824   1.6159  391.393   6.3791  391.499   9.3371  391.301   8.7357  197.848   2.3597  197.800   2.2082 0.4818726E-01 3.231755 
1 1 1    3   11   27 o  297.195   1.5928  883.343   9.4671  888.271   13.443  878.494   13.335  298.017   2.2554  296.373   2.2497 1.644592 3.185560 
1 1 1    3   11   28 o   90.588   1.3519   82.237   2.4436   79.070   3.5373   85.129   3.3795   88.916   1.9891   92.260   1.8315 -3.344666 2.703898 
1 1 1    3   11   29 o  395.724   2.3255  1566.56   18.319  1566.75   27.262  1566.39   24.736  395.739   3.4444  395.708   3.1255 0.3067017E-01 4.651085 
1 1 1    3   11   30 o  284.204   1.5197  807.806   8.6374  814.504   12.289  801.267   12.143  285.368   2.1531  283.040   2.1451 2.328125 3.039314 
1 1 1    3   11   31 o  297.834   1.5673  887.129   9.3350  896.473   13.314  878.095   13.092  299.376   2.2237  296.292   2.2093 3.084076 3.134607 
1 1 1    3   11   32 o  148.060   1.0894  219.315   3.2245  216.567   4.6128  221.941   4.5093  147.152   1.5674  148.967   1.5135 -1.815369 2.178844 
1 1 1    3   11   33 o   72.430   1.2480   52.608   1.8012   54.333   2.4687   50.643   2.6338   73.704   1.6747   71.156   1.8507 2.548340 2.495949 
1 1 1    3   11   34 o  166.142   1.0488  275.938   3.4839  284.690   4.9898  267.613   4.8665  168.712   1.4788  163.573   1.4876 5.138641 2.097533 
1 1 1    3   11   35 o  372.569   1.8730  1388.98   13.956  1397.75   19.832  1380.37   19.642  373.734   2.6532  371.405   2.6443 2.329285 3.745944 
1 1 1    3   11   36 o   88.233   0.9760   78.358   1.7032   81.595   2.2745   74.226   2.5698   90.322   1.2591   86.144   1.4916 4.178192 1.951935 
1 1 1    3   11   37 o  174.595   1.0069  304.904   3.5158  306.928   4.9928  302.913   4.9515  175.170   1.4251  174.020   1.4227 1.149506 2.013716 
1 1 1    3   11   38 o  148.452   1.3294  218.417   3.7545  213.906   4.6191  227.201   6.4454  146.227   1.5794  150.678   2.1388 -4.450897 2.658753 
1 1 1    3   11   39 o  188.746   1.0320  356.264   3.8943  351.729   5.4277  361.074   5.5908  187.509   1.4473  189.982   1.4714 -2.473480 2.063910 
1 1 1    3   11   40 o  121.254   0.7861  147.002   1.9059  144.539   2.6569  149.612   2.7355  120.208   1.1051  122.299   1.1184 -2.091171 1.572287 
1 1 1    3   11   41 o   19.273   1.7393   3.7207   0.6704   3.7782   0.9469   3.6629   0.9491   19.422   2.4377   19.123   2.4817 0.2992802 3.478647 
1 1 1    3   11   42 f   41.256   0.7796   17.093   0.6402   17.875   0.8767   16.198   0.9371   42.273   1.0369   40.239   1.1644 2.033829 1.559160 
1 1 1    3   11   43 o   92.160   0.8370   84.995   1.5423   85.917   2.1606   84.038   2.2024   92.671   1.1657   91.650   1.2015 1.020370 1.674089 
1 1 1    3   11   44 o  138.171   0.9858  191.038   2.7230  190.437   3.7922  191.678   3.9123  137.949   1.3745  138.394   1.4135 -0.4457855 1.971580 
1 1 1    3   11   45 o   77.714   0.7465   60.447   1.1595   61.105   1.6148   59.746   1.6659   78.152   1.0331   77.276   1.0779 0.8757477 1.493033 
1 1 1    3   11   46 o   76.585   0.7204   58.713   1.1024   59.497   1.5319   57.871   1.5876   77.116   0.9933   76.053   1.0437 1.062668 1.440799 
1 1 1    3   11   47 o   41.050   0.7054   16.810   0.5696   16.588   0.7390   17.136   0.8940   40.718   0.9075   41.383   1.0802 -0.6643066 1.410764 
1 1 1    3   11   48 o   50.192   0.8223   25.224   0.8214   25.108   1.2226   25.320   1.1090   50.084   1.2206   50.300   1.1023 -0.2156715 1.644671 
1 1 1    3   11   49 o   44.227   0.5375   19.616   0.4737   20.200   0.6483   18.946   0.6938   44.936   0.7213   43.517   0.7972 1.418442 1.075081 
1 1 1    3   11   50 o   25.664   0.7077   6.6636   0.3006   6.7208   0.3410   6.4641   0.6368   25.920   0.6579   25.408   1.2532 0.5119553 1.415357 
1 1 1    3   11   51 o   83.997   0.7631   70.623   1.2792   70.454   1.7519   70.817   1.8722   83.892   1.0442   84.102   1.1130 -0.2095795 1.526153 
1 1 1    3   11   52 o   45.516   0.8351   20.781   0.7539   20.997   1.0064   20.504   1.1380   45.791   1.0989   45.241   1.2577 0.5501556 1.670162 
1 1 1    3   11   53 o   79.417   0.7144   63.221   1.1328   64.446   1.5659   61.877   1.6406   80.228   0.9759   78.606   1.0435 1.622208 1.428773 
1 1 1    3   11   54 o   26.489   1.1057   7.0336   0.5801   6.9705   0.7670   7.1177   0.8866   26.357   1.4550   26.620   1.6653 -0.2629700 2.211393 
1 1 1    3   11   55 o   26.829   1.0389   7.2280   0.5482   7.2355   0.7137   7.2170   0.8563   26.856   1.3287   26.803   1.5975 0.5335236E-01 2.077839 
1 1 1    3   11   56 o   41.673   0.7053   17.383   0.5821   17.245   0.7699   17.567   0.8895   41.487   0.9278   41.860   1.0625 -0.3725548 1.410574 
1 1 1    3   11   57 o   17.827   1.3703   3.2217   0.4862   3.3318   0.6627   3.0933   0.7154   18.168   1.8237   17.485   2.0457 0.6833057 2.740613 
1 1 1    3   11   58 o   12.504   1.7419   1.6478   0.4242   1.8554   0.5774   1.4045   0.6251   13.522   2.1351   11.486   2.7528 2.036048 3.483724 
1 1 1    3   11   59 o   30.506   0.7247   9.3808   0.4405   9.9017   0.6093   8.8105   0.6376   31.403   0.9702   29.609   1.0767 1.794636 1.449339 
1 1 1    3   11   60 o   6.6467   1.8322   0.2966   0.3511   0.3413   0.4751   0.2430   0.5210   6.7211   2.5549   6.5724   2.6269 0.1486802 3.664437 
1 1 1    3   11   61 o   7.1140   1.8849   0.4169   0.3645   0.2341   0.5882   0.5309   0.4644   6.8021   2.7609   7.4258   2.5667 -0.6237226 3.769726 
1 1 1    3   11   62 o   25.712   0.6248   6.6425   0.3202   6.5262   0.4340   6.7816   0.4745   25.471   0.8519   25.953   0.9141 -0.4820995 1.249535 
1 1 1    3   11   63 o   6.8756   1.6511   0.4530   0.2679   0.3639   0.3454   0.5874   0.4243   6.2337   2.2078   7.5174   2.4558 -1.283713 3.302280 
1 1 1    3   11   64 o   19.183   0.6334   3.7113   0.2424   3.6263   0.3295   3.8116   0.3578   18.949   0.8693   19.416   0.9214 -0.4665813 1.266768 
1 1 1    3   11   65 o   17.015   0.5881   2.9293   0.1999   3.0204   0.2796   2.8339   0.2860   17.291   0.8085   16.739   0.8542 0.5520020 1.176123 
1 1 1    3   11   66 o   13.201   0.6849   1.7706   0.1806   1.8807   0.2621   1.6710   0.2493   13.593   0.9642   12.810   0.9729 0.7825336 1.369760 
1 1 1    3   11   67 o   17.449   0.5273   3.0113   0.1810   3.5068   0.2897   2.6943   0.2317   18.586   0.7795   16.312   0.7103 2.273962 1.054568 
1 1 1    3   11   68 o   13.877   0.5344   1.9658   0.1479   2.1379   0.2088   1.7927   0.2094   14.500   0.7200   13.255   0.7900 1.244708 1.068882 
1 1 1    3   11   69 o   7.7397   0.9305   0.6633   0.1376   0.7632   0.1869   0.5451   0.2032   8.5274   1.0958   6.9521   1.5041 1.575347 1.860938 
1 1 1    3   11   70 o   8.7193   0.7088   0.7956   0.1230   0.6938   0.1682   0.9127   0.1803   8.1072   1.0372   9.3313   0.9663 -1.224146 1.417524 
1 1 1    3   11   71 o   4.7774   1.0419   0.2642   0.1142   0.1692   0.1670   0.3477   0.1566   4.0924   1.5246   5.4623   1.4205 -1.369923 2.083755 
1 1 1    3   11   72 o   6.4191   0.7696   0.4542   0.0966   0.4847   0.1385   0.4252   0.1348   6.6910   1.0351   6.1473   1.1393 0.5437102 1.539295 
1 1 1    3   11   73 o   8.9673   0.4602   0.8374   0.0824   0.9044   0.1196   0.7769   0.1137   9.3129   0.6422   8.6216   0.6594 0.6913261 0.9204332 
1 1 1    3   11   74 o   9.6095   0.3899   0.9548   0.0748   1.0292   0.1097   0.8902   0.1022   9.9580   0.5509   9.2610   0.5518 0.6970434 0.7797080 
1 1 1    3   11   75 o   5.5097   0.6668   0.3409   0.0718   0.3274   0.1024   0.3540   0.1008   5.3418   0.9953   5.6776   0.8876 -0.3357735 1.333594 
1 1 1    3   11   76 o   3.0181   0.8543   0.0816   0.0761   0.0616   0.1327   0.0914   0.0929   3.0328   1.2787   3.0034   1.1332 0.2947116E-01 1.708583 
1 1 1    3   11   77 o   3.4744   0.7982   0.1435   0.0640   0.1123   0.1050   0.1619   0.0807   3.2355   1.2083   3.7133   1.0432 -0.4777546 1.596302 
1 1 1    3   11   78 o   2.6581   0.7331   0.0374   0.0575   0.1236   0.0957  -0.0115   0.0720   3.3041   1.1628   2.0121   0.8930 1.292038 1.466116 
1 1 1    3   11   79 o   4.1198   0.6907   0.1892   0.0514   0.2115   0.0987   0.1808   0.0603   4.1898   1.1458   4.0498   0.7718 0.1399784 1.381499 
1 1 1    3   11   80 o   3.2750   0.7098   0.1163   0.0471   0.1423   0.0890   0.1061   0.0556   3.4829   1.1238   3.0670   0.8675 0.4159191 1.419651 
1 1 1    3   12    0 o  364.259   1.9205  1327.20   19.784  1327.20   19.784  1327.20   19.784  364.259   2.7160  364.259   2.7160 0.000000 0.000000 
1 1 1    3   12    1 o  347.862   1.8508  1210.18   12.875  1219.65   18.359  1201.01   18.062  349.201   2.6288  346.524   2.6061 2.676941 3.701652 
1 1 1    3   12    2 o  126.298   1.6084  159.935   4.0323  163.027   5.4120  156.078   6.0455  127.674   2.1195  124.921   2.4197 2.752892 3.216712 
1 1 1    3   12    3 o  165.642   1.3994  274.363   4.6356  277.274   6.6106  271.547   6.5020  166.507   1.9851  164.778   1.9730 1.728455 2.798785 
1 1 1    3   12    4 o  390.505   2.2339  1525.32   17.447  1519.57   24.599  1531.15   24.749  389.764   3.1556  391.247   3.1628 -1.483124 4.467790 
1 1 1    3   12    5 o  339.289   2.1042  1151.44   14.279  1150.28   20.158  1152.60   20.229  339.118   2.9721  339.460   2.9796 -0.3423462 4.208488 
1 1 1    3   12    6 o  286.706   1.7224  822.427   9.8696  830.972   13.747  813.335   14.179  288.245   2.3846  285.168   2.4860 3.077118 3.444780 
1 1 1    3   12    7 o   79.889   1.8512   63.865   2.9147   64.022   3.8130   63.645   4.5206   80.008   2.3829   79.770   2.8335 0.2385635 3.702307 
1 1 1    3   12    8 o  188.840   1.4263  356.638   5.3859  356.477   7.5409  356.805   7.6952  188.797   1.9971  188.884   2.0370 -0.8650208E-01 2.852688 
1 1 1    3   12    9 o   78.322   1.9469   61.262   3.0332   60.503   4.0710   62.211   4.5476   77.777   2.6171   78.866   2.8831 -1.088936 3.893795 
1 1 1    3   12   10 f  282.267   1.8977  797.424   10.701  810.319   14.861  783.535   15.422  284.641   2.6104  279.895   2.7550 4.746002 3.795312 
1 1 1    3   12   11 o  457.030   2.4290  2089.05   22.201  2074.28   31.158  2104.27   31.641  455.390   3.4210  458.670   3.4492 -3.280060 4.858037 
1 1 1    3   12   12 o  613.803   3.1799  3768.28   39.030  3804.12   55.813  3733.97   54.602  616.658   4.5254  610.948   4.4686 5.709595 6.359882 
1 1 1    3   12   13 o  1047.88   5.5282 10976.90  114.349 11087.14  176.949 10897.85  149.840  1052.30   8.4077  1043.45   7.1800 8.846069 11.05631 
1 1 1    3   12   14 o  232.488   1.9240  540.742   8.8825  541.984   11.881  539.168   13.375  232.793   2.5519  232.184   2.8802 0.6088562 3.848042 
1 1 1    3   12   15 o  352.662   1.8587  1243.29   13.105  1224.31   18.241  1263.53   18.839  349.882   2.6068  355.442   2.6501 -5.560394 3.717306 
1 1 1    3   12   16 o  509.295   2.5580  2594.35   26.056  2597.25   36.929  2591.47   36.768  509.578   3.6235  509.011   3.6117 0.5674133 5.116065 
1 1 1    3   12   17 o   96.418   1.8474   92.793   3.5585   96.966   5.1819   89.069   4.8954   98.466   2.6313   94.371   2.5937 4.094688 3.694747 
1 1 1    3   12   18 o  380.425   2.3515  1446.27   17.833  1432.63   24.207  1462.45   26.372  378.469   3.1980  382.382   3.4484 -3.913300 4.703057 
1 1 1    3   12   19 o   64.794   1.8571   41.963   2.4046   42.572   3.4812   41.407   3.3255   65.243   2.6679   64.344   2.5841 0.8985825 3.714223 
1 1 1    3   12   20 o  677.187   3.3351  4587.82   45.170  4582.25   63.829  4593.41   63.932  676.775   4.7157  677.598   4.7175 -0.8235474 6.670288 
1 1 1    3   12   21 o  249.293   1.5095  621.139   7.4839  625.201   11.212  617.875   10.050  250.027   2.2422  248.560   2.0217 1.466660 3.019097 
1 1 1    3   12   22 o  162.862   1.5037  265.173   4.8953  268.155   7.0516  262.399   6.8013  163.745   2.1532  161.979   2.0995 1.766632 3.007332 
1 1 1    3   12   23 o  113.307   1.2912  128.393   2.9243  134.476   4.1604  122.454   4.1111  115.959   1.7939  110.654   1.8576 5.304886 2.582420 
1 1 1    3   12   24 o  262.145   1.7827  687.174   9.3449  670.769   13.119  704.071   13.315  258.970   2.5329  265.321   2.5091 -6.351166 3.565314 
1 1 1    3   12   25 o  356.561   1.9857  1271.53   14.147  1274.11   20.465  1269.17   19.579  356.906   2.8670  356.216   2.7482 0.6900330 3.971419 
1 1 1    3   12   26 o  176.953   1.5252  314.647   5.2786  320.514   6.8229  305.900   8.3311  179.020   1.9056  174.886   2.3819 4.133957 3.050368 
1 1 1    3   12   27 o  356.610   1.8457  1271.91   13.163  1279.89   18.724  1264.10   18.510  357.717   2.6171  355.503   2.6034 2.213776 3.691455 
1 1 1    3   12   28 f   84.177   1.5510   70.937   2.6086   68.450   3.7246   73.331   3.6546   82.727   2.2512   85.626   2.1340 -2.899536 3.101901 
1 1 1    3   12   29 f  398.321   2.1116  1583.74   16.708  1616.21   25.250  1558.45   22.285  401.937   3.1410  394.705   2.8230 7.231598 4.223174 
1 1 1    3   12   30 o  227.646   1.3650  518.801   6.2002  510.806   9.0431  525.894   8.5175  225.988   2.0008  229.305   1.8572 -3.316498 2.729916 
1 1 1    3   12   31 o  101.947   1.1204  103.800   2.2829  108.818   3.2986   99.186   3.1627  104.309   1.5812   99.585   1.5879 4.723480 2.240894 
1 1 1    3   12   32 o  177.654   1.4267  316.341   5.0538  325.365   6.9434  306.173   7.3699  180.356   1.9249  174.952   2.1063 5.404541 2.853345 
1 1 1    3   12   33 o  219.085   1.2826  480.277   5.5955  481.820   7.5733  478.423   8.3034  219.476   1.7253  218.695   1.8984 0.7810211 2.565284 
1 1 1    3   12   34 o  201.171   1.1951  405.207   4.7943  410.266   6.5570  399.395   7.0279  202.524   1.6188  199.818   1.7586 2.705719 2.390222 
1 1 1    3   12   35 o  356.942   1.7986  1274.98   12.840  1278.69   18.167  1271.28   18.149  357.462   2.5412  356.423   2.5460 1.038544 3.597166 
1 1 1    3   12   36 o  253.281   1.3327  641.802   6.7511  645.570   9.5684  638.067   9.5269  254.021   1.8834  252.540   1.8862 1.480698 2.665501 
1 1 1    3   12   37 o  126.042   0.8904  158.910   2.2443  154.938   3.1656  162.923   3.1821  124.459   1.2718  127.626   1.2467 -3.167435 1.780888 
1 1 1    3   12   38 o  102.488   0.9425  104.912   1.9163  103.851   2.5464  106.297   2.9099  101.893   1.2495  103.082   1.4114 -1.189064 1.885064 
1 1 1    3   12   39 o  220.934   1.2693  488.374   5.6080  493.625   8.0035  483.310   7.8602  222.099   1.8018  219.768   1.7883 2.331665 2.538586 
1 1 1    3   12   40 o   58.359   0.8107   33.956   0.9446   36.059   1.3865   32.135   1.2904   60.039   1.1547   56.678   1.1384 3.360886 1.621475 
1 1 1    3   12   41 o  270.766   1.4993  733.553   8.1130  720.696   11.220  747.639   11.745  268.287   2.0911  273.246   2.1491 -4.959106 2.998563 
1 1 1    3   12   42 o   99.476   0.7979   99.018   1.5521   99.105   1.9962   98.886   2.4681   99.535   1.0028   99.416   1.2413 0.1186829 1.595724 
1 1 1    3   12   43 f   63.668   0.6448   40.601   0.8184   41.234   1.1179   39.870   1.2013   64.204   0.8706   63.132   0.9514 1.072083 1.289612 
1 1 1    3   12   44 o  120.651   0.8998  145.671   2.1711  147.006   3.0711  144.337   3.0696  121.204   1.2669  120.099   1.2780 1.105949 1.799508 
1 1 1    3   12   45 o   45.194   0.7983   20.377   0.7203   19.445   0.9841   21.453   1.0572   44.084   1.1162   46.304   1.1416 -2.219650 1.596554 
1 1 1    3   12   46 o   31.620   0.9227   9.9557   0.5809   9.5013   0.7785   10.526   0.8724   30.811   1.2634   32.428   1.3451 -1.617384 1.845381 
1 1 1    3   12   47 o   25.316   1.0014   6.3160   0.5025   5.6787   0.6591   7.2006   0.7765   23.816   1.3836   26.817   1.4479 -3.000671 2.002700 
1 1 1    3   12   48 o   45.251   0.6152   20.398   0.5508   19.904   0.7238   21.079   0.8491   44.603   0.8114   45.899   0.9250 -1.295296 1.230429 
1 1 1    3   12   49 o   90.711   0.6489   82.346   1.1764   82.515   1.6350   82.165   1.6940   90.808   0.9002   90.613   0.9347 0.1952286 1.297744 
1 1 1    3   12   50 o   44.957   0.5343   20.190   0.4789   19.843   0.6495   20.604   0.7088   44.535   0.7292   45.378   0.7810 -0.8437920 1.068528 
1 1 1    3   12   51 o   16.567   0.9066   2.7050   0.2940   2.5472   0.3740   2.9600   0.4754   15.948   1.1727   17.187   1.3830 -1.238859 1.813271 
1 1 1    3   12   52 o   52.306   0.6735   27.387   0.6878   27.399   1.0990   27.380   0.8819   52.309   1.0505   52.303   0.8431 0.5561829E-02 1.346997 
1 1 1    3   12   53 o   74.117   0.7057   54.930   1.0421   54.088   1.4088   55.948   1.5485   73.495   0.9584   74.739   1.0360 -1.244347 1.411317 
1 1 1    3   12   54 o   38.970   0.8390   15.249   0.6521   15.617   0.8960   14.834   0.9508   39.475   1.1349   38.464   1.2360 1.010872 1.677973 
1 1 1    3   12   55 o   15.095   1.7650   2.3654   0.5081   2.4574   0.6608   2.2323   0.7945   15.604   2.1175   14.586   2.8245 1.018904 3.530062 
1 1 1    3   12   56 o   15.342   1.5382   2.3611   0.4635   2.2720   0.5965   2.4967   0.7364   14.996   1.9889   15.688   2.3470 -0.6923618 3.076444 
1 1 1    3   12   57 o   7.0264   1.9879   0.2312   0.4174   0.1120   0.5366   0.4138   0.6642   6.2849   2.6058   7.7680   3.0028 -1.483101 3.975850 
1 1 1    3   12   58 o   22.150   0.9724   4.9285   0.4294   4.7926   0.5811   5.0919   0.6373   21.819   1.3316   22.480   1.4175 -0.6610756 1.944851 
1 1 1    3   12   59 f   24.536   0.8296   6.0523   0.4064   5.9306   0.5558   6.1920   0.5957   24.275   1.1448   24.797   1.2011 -0.5213318 1.659261 
1 1 1    3   12   60 o   18.547   0.9900   3.4679   0.3658   3.9238   0.5333   3.0626   0.5028   19.701   1.3533   17.392   1.4454 2.309057 1.980097 
1 1 1    3   12   61 o   17.647   1.0415   3.0816   0.3599   3.5731   0.5854   2.7829   0.4563   18.731   1.5626   16.564   1.3774 2.166708 2.083014 
1 1 1    3   12   62 o   14.828   0.9608   2.2063   0.2826   1.8643   0.3780   2.6397   0.4256   13.535   1.3965   16.120   1.3201 -2.585276 1.921686 
1 1 1    3   12   63 o   19.092   0.7288   3.7055   0.2710   3.7596   0.3474   3.6214   0.4331   19.299   0.9001   18.885   1.1466 0.4131241 1.457695 
1 1 1    3   12   64 o   12.463   1.0091   1.6211   0.2447   1.7123   0.3174   1.4875   0.3841   12.947   1.2259   11.979   1.6032 0.9685316 2.018191 
1 1 1    3   12   65 o   6.8848   1.3126   0.5193   0.1868   0.4252   0.2633   0.6147   0.2651   6.2795   1.9193   7.4901   1.7912 -1.210639 2.625268 
1 1 1    3   12   66 o   9.9247   0.8782   1.0233   0.1722   0.8378   0.2419   1.2136   0.2450   8.9801   1.3470   10.869   1.1272 -1.889270 1.756394 
1 1 1    3   12   67 o   18.675   0.4729   3.5158   0.1751   3.6606   0.2680   3.4079   0.2313   18.995   0.7054   18.354   0.6301 0.6408367 0.9458852 
1 1 1    3   12   68 o   9.6655   0.7737   0.9714   0.1493   1.0472   0.2185   0.9050   0.2044   10.019   1.0905   9.3115   1.0977 0.7078695 1.547313 
1 1 1    3   12   69 o   8.8836   0.7656   0.8319   0.1360   0.8394   0.1948   0.8248   0.1899   8.9185   1.0923   8.8487   1.0731 0.6980991E-01 1.531250 
1 1 1    3   12   70 f   16.937   0.3631   2.9143   0.1210   2.9275   0.1579   2.8955   0.1884   17.006   0.4642   16.868   0.5585 0.1387482 0.7262450 
1 1 1    3   12   71 o   3.5529   1.0236   0.0893   0.1147   0.0999   0.1635   0.0791   0.1608   3.6195   1.4611   3.4864   1.4341 0.1331222 2.047292 
1 1 1    3   12   72 o   12.901   0.3749   1.7098   0.0964   1.7669   0.1326   1.6456   0.1405   13.145   0.5043   12.656   0.5549 0.4884100 0.7498556 
1 1 1    3   12   73 o   3.7095   0.9446   0.1542   0.0928   0.2259   0.1335   0.0870   0.1291   4.2385   1.3775   3.1806   1.2927 1.057891 1.889117 
1 1 1    3   12   74 o   4.9883   0.8077   0.2965   0.0861   0.4611   0.1245   0.1460   0.1191   6.4249   0.9690   3.5517   1.2924 2.873133 1.615325 
1 1 1    3   12   75 o   6.4468   0.5830   0.4512   0.0749   0.4111   0.1054   0.4921   0.1066   6.1355   0.8590   6.7581   0.7885 -0.6225595 1.166061 
1 1 1    3   12   76 o   3.8612   0.7826   0.1723   0.0653   0.1188   0.0877   0.2387   0.0977   3.2406   1.1159   4.4817   1.0975 -1.241076 1.565138 
1 1 1    3   12   77 o   4.2265   0.7847   0.2138   0.0674   0.1954   0.0966   0.2314   0.0941   4.0279   1.1451   4.4250   1.0732 -0.3971105 1.569432 
1 1 1    3   12   78 o   4.1422   0.7449   0.2057   0.0624   0.1691   0.0941   0.2344   0.0833   3.7584   1.1468   4.5259   0.9508 -0.7675445 1.489711 
1 1 1    3   12   79 o   4.0668   0.6500   0.1988   0.0624   0.0265   0.0932   0.3388   0.0840   2.5052   1.0646   5.6284   0.7463 -3.123216 1.300096 
1 1 1    3   12   80 o   2.5295   0.7474   0.0345   0.0615   0.0451   0.1001   0.0281   0.0780   2.6938   1.1218   2.3651   0.9879 0.3287215 1.494796 
1 1 1    3   13    0 o  314.440   2.3822  989.193   21.181  989.193   21.181  989.193   21.181  314.440   3.3690  314.440   3.3690 0.000000 0.000000 
1 1 1    3   13    1 o  211.140   1.3618  445.818   5.7505  448.205   8.1765  443.482   8.0891  211.699   1.9312  210.581   1.9207 1.118179 2.723670 
1 1 1    3   13    2 o  246.623   1.7010  609.006   8.3475  615.477   11.284  601.182   12.407  248.074   2.2742  245.172   2.5302 2.901443 3.402044 
1 1 1    3   13    3 o  403.965   2.0932  1631.58   16.906  1654.78   24.287  1609.77   23.546  406.750   2.9855  401.180   2.9346 5.569550 4.186324 
1 1 1    3   13    4 o   67.711   1.8105   45.847   2.4514   47.057   3.4897   44.668   3.4445   68.593   2.5438   66.829   2.5771 1.764412 3.621058 
1 1 1    3   13    5 o  453.606   2.5024  2055.19   22.422  2039.61   29.431  2076.73   34.615  451.570   3.2587  455.642   3.7985 -4.072205 5.004737 
1 1 1    3   13    6 o  180.410   1.3674  325.488   4.9338  327.419   7.0123  323.595   6.9432  180.940   1.9377  179.880   1.9299 1.059647 2.734872 
1 1 1    3   13    7 o  328.840   1.9523  1080.92   12.834  1099.71   18.498  1063.48   17.821  331.593   2.7893  326.086   2.7325 5.507019 3.904684 
1 1 1    3   13    8 o  326.110   1.9365  1063.02   12.624  1082.09   18.198  1045.32   17.527  328.927   2.7663  323.292   2.7107 5.635132 3.872998 
1 1 1    3   13    9 o  636.565   3.4599  4053.81   44.047  4066.89   62.565  4040.96   62.023  637.582   4.9064  635.547   4.8795 2.034851 6.919707 
1 1 1    3   13   10 o  231.305   1.7516  535.043   8.1020  532.754   11.363  537.410   11.555  230.802   2.4617  231.808   2.4924 -1.006073 3.503123 
1 1 1    3   13   11 o  512.797   2.8299  2629.80   29.018  2657.47   41.490  2603.30   40.601  515.436   4.0247  510.158   3.9793 5.278351 5.659781 
1 1 1    3   13   12 f  255.909   1.6943  654.440   8.6511  662.207   12.712  647.741   11.807  257.321   2.4702  254.496   2.3196 2.824783 3.388549 
1 1 1    3   13   13 o  171.837   1.5816  295.537   5.3315  294.103   8.3920  296.507   6.9038  171.486   2.4469  172.188   2.0047 -0.7021942 3.163239 
1 1 1    3   13   14 o  278.044   1.9610  770.648   10.745  758.746   13.992  787.753   16.774  275.439   2.5400  280.649   2.9883 -5.209900 3.921965 
1 1 1    3   13   15 o   51.677   2.3697   26.709   2.4490   26.904   3.4832   26.517   3.4441   51.865   3.3580   51.490   3.3444 0.3744278 4.739304 
1 1 1    3   13   16 o  574.074   3.1538  3294.22   35.974  3275.04   48.130  3318.49   54.149  572.194   4.2058  575.955   4.7008 -3.761353 6.307629 
1 1 1    3   13   17 o  703.602   4.0035  4953.33   56.336  4936.65   79.395  4970.25   79.952  702.410   5.6516  704.795   5.6720 -2.384949 8.006993 
1 1 1    3   13   18 o  172.540   1.4242  296.892   4.8867  305.268   7.3561  290.275   6.5378  174.712   2.1052  170.368   1.9187 4.342972 2.848412 
1 1 1    3   13   19 o  463.434   2.3983  2146.47   22.180  2174.12   32.560  2122.52   30.296  466.214   3.4919  460.655   3.2884 5.558685 4.796574 
1 1 1    3   13   20 o  427.326   2.4588  1825.34   20.961  1843.83   30.825  1809.44   28.589  429.333   3.5898  425.319   3.3609 4.014984 4.917553 
1 1 1    3   13   21 o  582.122   2.8883  3389.21   33.618  3426.69   48.196  3353.69   46.917  585.254   4.1175  578.990   4.0516 6.264038 5.776612 
1 1 1    3   13   22 o  649.722   3.3630  4216.61   43.401  4285.04   65.564  4163.23   57.903  654.385   5.0096  645.059   4.4882 9.325989 6.726073 
1 1 1    3   13   23 o   97.082   2.2651   94.484   4.0588   94.822   4.8817   93.729   7.3051   97.368   2.5068   96.795   3.7735 0.5728989 4.530274 
1 1 1    3   13   24 o  254.263   1.5255  647.071   7.7376  653.761   10.599  639.438   11.322  255.672   2.0728  252.853   2.2388 2.818832 3.051013 
1 1 1    3   13   25 o  296.612   1.6061  879.915   9.5275  878.044   13.447  881.801   13.501  296.295   2.2691  296.928   2.2735 -0.6331177 3.212123 
1 1 1    3   13   26 o  376.713   2.0268  1419.31   15.209  1417.22   20.599  1421.81   22.552  376.412   2.7362  377.013   2.9909 -0.6004333 4.053649 
1 1 1    3   13   27 o  307.314   1.6366  943.844   10.052  964.499   14.540  924.931   13.913  310.531   2.3411  304.096   2.2876 6.434906 3.273197 
1 1 1    3   13   28 o   80.285   1.8356   64.465   2.9465   64.870   4.2270   64.083   4.1095   80.529   2.6245   80.041   2.5671 0.4888840 3.671286 
1 1 1    3   13   29 o  339.810   1.8062  1154.75   12.255  1149.45   16.829  1160.72   17.879  338.984   2.4823  340.635   2.6244 -1.651520 3.612424 
1 1 1    3   13   30 o   80.698   1.4341   65.263   2.3049   63.642   3.3955   66.648   3.1389   79.766   2.1284   81.630   1.9227 -1.863724 2.868213 
1 1 1    3   13   31 o  105.339   1.0930  110.972   2.3026  111.946   3.2775  110.023   3.2357  105.796   1.5490  104.883   1.5425 0.9126968 2.186007 
1 1 1    3   13   32 o  384.199   1.9394  1477.01   14.901  1471.52   20.940  1482.63   21.209  383.477   2.7303  384.920   2.7550 -1.442413 3.878730 
1 1 1    3   13   33 o  198.120   1.1958  392.385   4.7164  390.155   6.3626  395.104   7.0269  197.498   1.6108  198.741   1.7679 -1.243317 2.391641 
1 1 1    3   13   34 o  198.688   1.2118  395.086   4.8110  399.850   6.6881  389.978   6.9256  199.932   1.6726  197.445   1.7538 2.486694 2.423513 
1 1 1    3   13   35 o  213.026   1.2772  453.821   5.4399  461.267   7.8040  446.783   7.5870  214.724   1.8172  211.327   1.7951 3.397095 2.554317 
1 1 1    3   13   36 o  206.182   1.3765  424.992   5.6729  435.699   8.1970  415.149   7.8590  208.671   1.9641  203.693   1.9291 4.978363 2.753045 
1 1 1    3   13   37 o   72.755   0.9851   52.906   1.4271   52.486   1.9262   53.417   2.1247   72.436   1.3296   73.074   1.4538 -0.6373138 1.970136 
1 1 1    3   13   38 o  134.009   0.9588  179.582   2.5653  178.455   3.5207  180.859   3.7455  133.562   1.3180  134.456   1.3929 -0.8936462 1.917599 
1 1 1    3   13   39 o  190.101   1.1275  361.549   4.2864  366.649   6.1149  356.621   6.0102  191.419   1.5973  188.783   1.5918 2.635406 2.255036 
1 1 1    3   13   40 o  114.857   0.8412  132.004   1.9314  132.962   2.6956  130.992   2.7687  115.286   1.1691  114.428   1.2098 0.8588409 1.682383 
1 1 1    3   13   41 o   56.202   0.7727   31.604   0.8679   30.026   1.2218   33.211   1.2330   54.785   1.1151   57.618   1.0700 -2.833286 1.545440 
1 1 1    3   13   42 o   29.713   1.0384   8.8289   0.6168   9.0354   0.8904   8.6384   0.8552   30.047   1.4816   29.380   1.4554 0.6670666 2.076871 
1 1 1    3   13   43 o   69.318   0.7967   48.273   1.0639   48.824   1.3398   47.332   1.7503   69.861   0.9589   68.775   1.2725 1.086342 1.593336 
1 1 1    3   13   44 o   64.365   0.5892   41.506   0.7566   42.476   1.0412   40.421   1.1013   65.164   0.7989   63.567   0.8662 1.597134 1.178409 
1 1 1    3   13   45 o   73.528   0.7147   54.070   1.0508   52.596   1.4697   55.611   1.5029   72.504   1.0135   74.553   1.0079 -2.049194 1.429393 
1 1 1    3   13   46 o  101.147   0.7764  102.104   1.5644  105.365   2.3332   99.440   2.1086  102.608   1.1369   99.686   1.0576 2.921898 1.552818 
1 1 1    3   13   47 o  144.652   0.8747  209.460   2.5305  209.949   3.5649  208.964   3.5927  144.822   1.2308  144.481   1.2433 0.3415375 1.749468 
1 1 1    3   13   48 o   41.963   0.6751   17.540   0.5640   16.826   0.7563   18.435   0.8467   41.006   0.9221   42.920   0.9864 -1.914185 1.350292 
1 1 1    3   13   49 o   56.328   0.7162   31.927   0.7764   31.129   1.2784   32.393   0.9773   55.761   1.1463   56.896   0.8589 -1.135815 1.432363 
1 1 1    3   13   50 o   62.599   0.5589   39.231   0.6994   39.931   0.9781   38.498   1.0004   63.172   0.7742   62.026   0.8064 1.145649 1.117881 
1 1 1    3   13   51 o  106.196   0.6773  112.878   1.4379  112.290   1.9992  113.508   2.0695  105.911   0.9438  106.481   0.9718 -0.5692978 1.354669 
1 1 1    3   13   52 o   71.616   0.5582   51.334   0.7995   50.936   1.1304   51.733   1.1308   71.338   0.7923   71.895   0.7864 -0.5568008 1.116351 
1 1 1    3   13   53 o   42.525   0.5951   17.814   0.4337   18.669   0.8912   17.549   0.4964   43.170   1.0323   41.879   0.5927 1.290390 1.190293 
1 1 1    3   13   54 o   12.314   2.1146   1.5466   0.5175   1.1482   0.6791   2.0984   0.7991   10.513   3.0511   14.116   2.9287 -3.603417 4.229273 
1 1 1    3   13   55 o   22.579   1.1390   5.2023   0.5050   5.6025   0.6707   4.6783   0.7675   23.612   1.4203   21.547   1.7810 2.065161 2.278000 
1 1 1    3   13   56 o   37.536   0.7102   14.017   0.5275   13.393   0.6907   14.890   0.8171   36.549   0.9448   38.524   1.0606 -1.975502 1.420395 
1 1 1    3   13   57 o   20.062   1.0813   4.0335   0.4266   3.9329   0.5518   4.1828   0.6725   19.766   1.3959   20.358   1.6518 -0.5915184 2.162622 
1 1 1    3   13   58 o   12.710   1.6408   1.6750   0.4074   1.4907   0.5590   1.8836   0.5948   11.843   2.4436   13.578   2.1904 -1.734371 3.281612 
1 1 1    3   13   59 o   32.807   0.6449   10.798   0.4224   10.592   0.5782   11.034   0.6185   32.475   0.8902   33.139   0.9332 -0.6637840 1.289757 
1 1 1    3   13   60 o   39.949   0.5816   16.048   0.4636   15.825   0.6772   16.245   0.6360   39.681   0.8533   40.218   0.7907 -0.5370750 1.163296 
1 1 1    3   13   61 o   20.355   0.9173   4.1920   0.3659   4.2520   0.5798   4.1523   0.4718   20.448   1.4178   20.262   1.1641 0.1861153 1.834508 
1 1 1    3   13   62 o   17.401   0.8280   3.0993   0.2854   3.4484   0.3941   2.7145   0.4138   18.461   1.0673   16.340   1.2661 2.120638 1.655938 
1 1 1    3   13   63 o   12.860   0.9879   1.7054   0.2527   1.8190   0.3478   1.5786   0.3676   13.336   1.3040   12.384   1.4843 0.9529686 1.975733 
1 1 1    3   13   64 o   20.148   0.6408   4.2063   0.2456   4.4508   0.3090   3.7864   0.4049   21.007   0.7355   19.290   1.0496 1.716398 1.281642 
1 1 1    3   13   65 o   16.665   0.6301   2.8597   0.2064   3.1013   0.2757   2.5516   0.3113   17.505   0.7876   15.825   0.9837 1.679966 1.260159 
1 1 1    3   13   66 o   5.3580   1.3249   0.2655   0.1898   0.4511   0.2612   0.0575   0.2765   6.3584   1.9051   4.3575   1.8418 2.000825 2.649805 
1 1 1    3   13   67 o   4.6440   1.2371   0.1798   0.1611   0.2883   0.2320   0.0788   0.2238   5.2288   1.8136   4.0593   1.6830 1.169516 2.474167 
1 1 1    3   13   68 f   15.780   0.6442   2.7180   0.1838   2.2050   0.3212   2.9680   0.2242   14.484   1.1087   17.075   0.6566 -2.591595 1.288487 
1 1 1    3   13   69 o   9.8709   0.8150   1.0447   0.1552   1.0256   0.2529   1.0563   0.1966   9.7103   1.3024   10.031   0.9801 -0.3211107 1.629967 
1 1 1    3   13   70 o   6.4776   1.1858   0.5092   0.1548   0.5339   0.2240   0.4866   0.2141   6.6241   1.6863   6.3311   1.6675 0.2929869 2.371501 
1 1 1    3   13   71 o   6.4661   0.9771   0.5117   0.1219   0.3830   0.1953   0.5940   0.1561   5.5352   1.6449   7.3971   1.0552 -1.861908 1.954296 
1 1 1    3   13   72 o   9.5099   0.5757   0.9908   0.1055   0.8430   0.1644   1.0942   0.1375   8.7947   0.9346   10.225   0.6725 -1.430489 1.151388 
1 1 1    3   13   73 o   3.7909   0.9962   0.1454   0.1003   0.2754   0.1673   0.0724   0.1253   4.5296   1.5419   3.0522   1.2620 1.477396 1.992452 
1 1 1    3   13   74 o   5.9083   0.8019   0.4209   0.0896   0.3583   0.1420   0.4624   0.1155   5.3301   1.3338   6.4864   0.8906 -1.156327 1.603745 
1 1 1    3   13   75 o   3.4082   0.9015   0.1284   0.0845   0.0829   0.1315   0.1604   0.1104   3.1534   1.2970   3.6630   1.2524 -0.5096688 1.802947 
1 1 1    3   13   76 o   3.0470   0.8508   0.0833   0.0797   0.0139   0.1292   0.1260   0.1013   2.7530   1.2121   3.3410   1.1942 -0.5879612 1.701563 
1 1 1    3   13   77 o   3.1418   0.7963   0.1042   0.0652   0.0640   0.0916   0.1456   0.0929   2.7661   1.1027   3.5175   1.1491 -0.7513785 1.592577 
1 1 1    3   13   78 o   2.9705   0.7072   0.0770   0.0557   0.1699   0.0839   0.0041   0.0744   3.7937   1.0637   2.1472   0.9324 1.646544 1.414468 
1 1 1    3   13   79 o   2.3305   0.6622   0.0256   0.0516  -0.0374   0.0774   0.0758   0.0691   1.9351   0.8850   2.7258   0.9853 -0.7906877 1.324436 
1 1 1    3   13   80 o   4.3672   0.5522   0.2337   0.0431   0.2948   0.0545   0.1327   0.0701   5.3439   0.5103   3.3905   0.9794 1.953334 1.104349 
1 1 1    3   14    0 o  1023.16   4.9962 10474.90  144.572 10474.90  144.572 10474.90  144.572  1023.16   7.0657  1023.16   7.0657 0.000000 0.000000 
1 1 1    3   14    1 o  116.971   1.5563  136.828   3.6377  136.987   5.2552  136.681   5.0406  117.036   2.2451  116.906   2.1558 0.1300507 3.112586 
1 1 1    3   14    2 o  505.448   2.5536  2555.32   25.814  2563.56   36.652  2547.22   36.362  506.256   3.6199  504.640   3.6028 1.616089 5.107239 
1 1 1    3   14    3 o  481.299   2.4421  2314.32   23.483  2261.48   32.352  2373.17   34.141  475.500   3.4019  487.098   3.5045 -11.59793 4.884124 
1 1 1    3   14    4 o  173.531   1.9930  301.181   6.7940  301.134   10.660  301.213   8.8167  173.518   3.0717  173.545   2.5402 -0.2734375E-01 3.985943 
1 1 1    3   14    5 o  334.091   2.1690  1115.44   14.256  1111.33   18.544  1121.38   22.293  333.344   2.7814  334.838   3.3289 -1.494324 4.338002 
1 1 1    3   14    6 o  459.840   2.3434  2114.29   21.547  2088.58   30.067  2141.44   30.893  456.968   3.2898  462.713   3.3382 -5.745117 4.686888 
1 1 1    3   14    7 o  505.727   2.7889  2557.30   28.199  2593.00   40.518  2523.77   39.270  509.148   3.9790  502.307   3.9090 6.840698 5.577855 
1 1 1    3   14    8 o  1085.97   5.2943 11804.28  114.989 11797.06  162.485 11811.53  162.754  1085.64   7.4833  1086.31   7.4912 -0.6643066 10.58858 
1 1 1    3   14    9 o  323.087   1.9597  1043.07   12.630  1056.27   18.595  1031.77   17.210  324.981   2.8610  321.193   2.6790 3.787994 3.919475 
1 1 1    3   14   10 o  283.392   1.9661  802.780   11.139  817.227   16.035  789.309   15.484  285.854   2.8048  280.929   2.7559 4.924408 3.932155 
1 1 1    3   14   11 o  871.619   4.5690  7603.57   79.585  7570.06  114.751  7634.63  110.471  869.756   6.5967  873.482   6.3236 -3.726624 9.138078 
1 1 1    3   14   12 o  818.753   4.4241  6711.21   72.141  6670.74  106.876  6745.08   97.776  816.460   6.5451  821.046   5.9543 -4.586060 8.848291 
1 1 1    3   14   13 o  171.820   2.0373  295.699   6.9672  290.629   10.328  299.934   9.4383  170.465   3.0294  173.175   2.7251 -2.709824 4.074693 
1 1 1    3   14   14 o  1080.23   5.7685 11682.52  124.624 11651.20  175.682 11714.25  176.814  1078.78   8.1426  1081.69   8.1731 -2.910156 11.53696 
1 1 1    3   14   15 o  164.995   1.5818  272.550   5.2135  280.318   7.2680  264.315   7.4827  167.420   2.1706  162.570   2.3014 4.849960 3.163506 
1 1 1    3   14   16 o  180.333   1.4882  325.048   5.3513  322.940   7.2792  327.527   7.8938  179.698   2.0254  180.969   2.1810 -1.270676 2.976398 
1 1 1    3   14   17 o  605.007   3.2915  3662.00   39.827  3652.56   56.128  3671.57   56.521  604.222   4.6446  605.792   4.6651 -1.569458 6.582968 
1 1 1    3   14   18 o  221.262   1.6251  490.093   7.1360  493.426   9.5352  485.848   10.759  222.120   2.1464  220.404   2.4407 1.715744 3.250262 
1 1 1    3   14   19 o  246.703   1.6334  608.609   8.0409  610.159   11.782  607.258   11.001  246.996   2.3852  246.411   2.2322 0.5857239 3.266764 
1 1 1    3   14   20 o  174.232   1.7027  301.985   5.8809  315.433   9.0148  292.023   7.7594  177.589   2.5381  170.875   2.2705 6.714096 3.405447 
1 1 1    3   14   21 o  357.905   2.0127  1280.45   14.376  1293.00   21.081  1269.54   19.655  359.541   2.9317  356.269   2.7585 3.272217 4.025418 
1 1 1    3   14   22 o  345.484   2.0075  1190.42   13.755  1219.78   20.963  1168.22   18.228  349.210   3.0015  341.758   2.6668 7.452393 4.015093 
1 1 1    3   14   23 o  185.881   1.3846  345.278   5.1405  340.471   7.0664  350.680   7.4917  184.509   1.9149  187.253   2.0004 -2.744858 2.769237 
1 1 1    3   14   24 o  247.631   1.5800  613.915   7.8016  621.544   10.664  605.130   11.443  249.290   2.1389  245.973   2.3262 3.316864 3.160024 
1 1 1    3   14   25 o  232.978   1.3844  542.653   6.4484  550.780   9.2610  535.005   8.9842  234.671   1.9732  231.286   1.9422 3.384583 2.768713 
1 1 1    3   14   26 o  159.252   1.7208  253.776   5.4696  252.039   7.9813  255.314   7.5104  158.737   2.5140  159.768   2.3504 -1.030640 3.441616 
1 1 1    3   14   27 o  105.852   1.3889  112.137   2.9365  110.602   4.2474  113.543   4.0642  105.157   2.0195  106.547   1.9072 -1.390030 2.777780 
1 1 1    3   14   28 f  406.541   2.1052  1653.38   17.102  1650.21   23.677  1656.83   24.728  406.138   2.9149  406.944   3.0382 -0.8056335 4.210399 
1 1 1    3   14   29 o  280.475   1.5102  786.172   8.4653  804.752   12.253  769.206   11.709  283.641   2.1599  277.308   2.1112 6.333191 3.020335 
1 1 1    3   14   30 o  221.696   1.5520  491.655   6.8809  490.635   9.6547  492.709   9.8092  221.463   2.1798  221.929   2.2100 -0.4664764 3.104084 
1 1 1    3   14   31 o   60.411   1.7465   35.624   2.0300   39.713   3.4466   33.452   2.5119   62.996   2.7355   57.825   2.1720 5.170761 3.492939 
1 1 1    3   14   32 o   76.287   1.2160   58.213   1.8540   55.296   2.6048   61.208   2.6395   74.350   1.7517   78.224   1.6871 -3.874504 2.432056 
1 1 1    3   14   33 o  225.349   1.3498  507.949   6.0828  513.997   8.6753  502.101   8.5312  226.668   1.9137  224.030   1.9040 2.637756 2.699526 
1 1 1    3   14   34 o  149.263   1.4023  222.839   4.1811  224.387   6.0749  221.446   5.7633  149.754   2.0283  148.773   1.9370 0.9809265 2.804610 
1 1 1    3   14   35 o  215.931   1.2891  466.327   5.5466  464.431   7.5191  468.589   8.2152  215.455   1.7449  216.408   1.8981 -0.9525604 2.578265 
1 1 1    3   14   36 o   97.294   0.9123   94.696   1.7751   93.436   2.5140   95.949   2.5066   96.648   1.3006   97.939   1.2797 -1.291283 1.824599 
1 1 1    3   14   37 o   96.905   0.9244   93.939   1.7916   93.140   2.5289   94.745   2.5384   96.491   1.3105   97.319   1.3041 -0.8281708 1.848803 
1 1 1    3   14   38 o  189.693   1.0838  360.056   4.1116  361.177   5.7995  358.923   5.8300  189.990   1.5263  189.395   1.5391 0.5946960 2.167578 
1 1 1    3   14   39 o  145.629   0.8782  212.111   2.5571  209.763   3.5660  214.596   3.6689  144.800   1.2314  146.458   1.2525 -1.657715 1.756437 
1 1 1    3   14   40 o  107.625   0.7547  115.744   1.6235  119.442   2.3483  112.358   2.2471  109.270   1.0746  105.980   1.0602 3.289291 1.509499 
1 1 1    3   14   41 o   53.260   0.7585   28.390   0.8076   27.699   1.1487   29.065   1.1356   52.618   1.0916   53.901   1.0534 -1.282356 1.516948 
1 1 1    3   14   42 o   27.036   1.1520   7.3026   0.6198   8.3706   0.8990   6.3354   0.8555   28.917   1.5545   25.155   1.7005 3.762383 2.303971 
1 1 1    3   14   43 f   87.933   0.6385   77.351   1.1229   77.254   1.5852   77.449   1.5908   87.878   0.9019   87.989   0.9040 -0.1103439 1.277002 
1 1 1    3   14   44 o   41.759   0.6451   17.400   0.5371   17.983   0.7971   16.916   0.7269   42.397   0.9400   41.121   0.8839 1.276344 1.290299 
1 1 1    3   14   45 o   80.603   0.6756   65.311   1.0795   67.575   1.4486   62.483   1.6189   82.185   0.8813   79.022   1.0243 3.163086 1.351280 
1 1 1    3   14   46 o   60.584   0.7026   36.661   0.8502   37.917   1.2430   35.557   1.1654   61.556   1.0096   59.611   0.9775 1.944977 1.405292 
1 1 1    3   14   47 o   89.324   0.6795   79.844   1.2139   79.993   1.7194   79.695   1.7141   89.408   0.9615   89.241   0.9604 0.1669312 1.358997 
1 1 1    3   14   48 o   80.641   0.6429   65.068   1.0367   65.882   1.4760   64.276   1.4565   81.138   0.9096   80.144   0.9087 0.9946060 1.285704 
1 1 1    3   14   49 o   76.985   0.6158   59.317   0.9479   59.559   1.3279   59.065   1.3534   77.145   0.8607   76.824   0.8809 0.3213806 1.231544 
1 1 1    3   14   50 o   47.211   0.5609   22.250   0.5289   23.965   0.7683   20.705   0.7291   48.937   0.7850   45.486   0.8015 3.451424 1.121872 
1 1 1    3   14   51 o   63.151   0.5374   39.917   0.6786   40.639   0.9575   39.189   0.9618   63.725   0.7513   62.576   0.7685 1.148575 1.074731 
1 1 1    3   14   52 o   78.695   0.5630   61.994   0.8861   62.451   1.2514   61.534   1.2547   78.986   0.7922   78.403   0.8002 0.5827866 1.125991 
1 1 1    3   14   53 o   45.505   0.6041   20.676   0.5050   20.882   0.9207   20.587   0.6039   45.655   1.0083   45.355   0.6658 0.3001175 1.208261 
1 1 1    3   14   54 o   21.732   0.5623   4.8883   0.2361   5.6204   0.3125   3.9156   0.3602   23.696   0.6594   19.769   0.9110 3.926455 1.124645 
1 1 1    3   14   55 o   36.102   0.3764   13.079   0.2262   13.108   0.2568   12.980   0.4781   36.199   0.3547   36.005   0.6639 0.1936569 0.7527062 
1 1 1    3   14   56 o   24.871   0.9650   6.2424   0.4751   6.3727   0.6321   6.0733   0.7202   25.181   1.2552   24.560   1.4662 0.6209068 1.930058 
1 1 1    3   14   57 o   12.238   1.7480   1.6773   0.4112   2.1536   0.5421   1.0318   0.6310   14.571   1.8603   9.9053   2.9599 4.665449 3.495940 
1 1 1    3   14   58 o   18.502   1.0344   3.4791   0.3764   3.5681   0.4932   3.3549   0.5824   18.807   1.3113   18.198   1.6002 0.6092300 2.068834 
1 1 1    3   14   59 f   22.964   0.8387   5.3193   0.3849   5.2837   0.5329   5.3581   0.5565   22.887   1.1643   23.040   1.2076 -0.1531105 1.677431 
1 1 1    3   14   60 o   33.779   0.5943   11.481   0.4012   11.749   0.5619   11.202   0.5731   34.186   0.8219   33.372   0.8586 0.8141861 1.188580 
1 1 1    3   14   61 o   14.148   1.2585   2.0740   0.3538   1.8893   0.5132   2.2413   0.4885   13.516   1.8987   14.780   1.6524 -1.264536 2.517027 
1 1 1    3   14   62 o   19.863   0.8388   4.0075   0.3327   4.1281   0.4866   3.9017   0.4559   20.137   1.2083   19.590   1.1637 0.5472717 1.677560 
1 1 1    3   14   63 o   5.5489   1.6012   0.1449   0.2880  -0.0265   0.4214   0.2953   0.3947   5.0617   2.2088   6.0362   2.3187 -0.9744935 3.202409 
1 1 1    3   14   64 o   23.620   0.6167   5.6525   0.2912   5.7954   0.4189   5.5189   0.4051   23.907   0.8761   23.333   0.8680 0.5744152 1.233310 
1 1 1    3   14   65 o   14.177   0.8509   2.0755   0.2407   2.0641   0.3521   2.0856   0.3297   14.124   1.2467   14.230   1.1585 -0.1058331 1.701872 
1 1 1    3   14   66 o   12.828   0.8555   1.6964   0.2173   2.0713   0.3261   1.3972   0.2914   14.110   1.1556   11.546   1.2617 2.564425 1.710935 
1 1 1    3   14   67 f   6.1309   1.3982   0.4346   0.1943   0.4438   0.2889   0.4271   0.2624   6.1839   2.0264   6.0778   1.9271 0.1061783 2.796441 
1 1 1    3   14   68 o   3.7670   1.1253   0.0492   0.1485   0.1168   0.2047  -0.0259   0.2158   4.0437   1.6340   3.4902   1.5478 0.5535395 2.250684 
1 1 1    3   14   69 o   8.3379   0.8186   0.7468   0.1363   0.7117   0.1863   0.7873   0.1998   8.1337   1.1455   8.5421   1.1696 -0.4084682 1.637141 
1 1 1    3   14   70 o   9.6310   0.6362   0.9846   0.1211   1.0232   0.1620   0.9355   0.1825   9.8902   0.8188   9.3718   0.9739 0.5183172 1.272341 
1 1 1    3   14   71 o   3.3428   0.9871   0.0711   0.1109   0.0400   0.1575   0.1016   0.1562   3.1817   1.3689   3.5039   1.4227 -0.3222637 1.974284 
1 1 1    3   14   72 o   8.5457   0.5489   0.7897   0.0927   0.6716   0.1330   0.9012   0.1292   7.8654   0.8453   9.2259   0.7003 -1.360524 1.097708 
1 1 1    3   14   73 o   3.4739   0.9575   0.1284   0.0967   0.1541   0.1346   0.1011   0.1390   3.6460   1.3665   3.3017   1.3415 0.3442240 1.914937 
1 1 1    3   14   74 o   7.1528   0.5532   0.5499   0.0791   0.5801   0.1142   0.5221   0.1096   7.3442   0.7776   6.9614   0.7871 0.3827658 1.106419 
1 1 1    3   14   75 o   4.2958   0.8054   0.2234   0.0719   0.1679   0.1026   0.2769   0.1008   3.7355   1.2068   4.8560   1.0669 -1.120407 1.610834 
1 1 1    3   14   76 o   2.8764   0.7597   0.0618   0.0657   0.1496   0.0933  -0.0246   0.0926   3.5576   1.1513   2.1952   0.9916 1.362447 1.519464 
1 1 1    3   14   77 o   2.3782   0.7048   0.0263   0.0565   0.0395   0.0817   0.0143   0.0783   2.4906   1.0230   2.2658   0.9698 0.2248321 1.409629 
1 1 1    3   14   78 o   2.3991   0.6877   0.0346   0.0517   0.0635   0.0781   0.0120   0.0690   2.6612   1.0293   2.1369   0.9122 0.5243506 1.375360 
1 1 1    3   14   79 o   6.1051   0.3357   0.3894   0.0377   0.3666   0.0671   0.3999   0.0455   5.9378   0.5647   6.2724   0.3631 -0.3345752 0.6713508 
1 1 1    3   15    0 o  165.243   2.1342  273.346   9.9671  273.346   9.9671  273.346   9.9671  165.243   3.0181  165.243   3.0181 0.000000 0.000000 
1 1 1    3   15    1 o  738.512   3.6426  5456.34   53.801  5457.61   76.098  5455.07   76.076  738.598   5.1515  738.426   5.1512 0.1721191 7.285119 
1 1 1    3   15    2 o  642.499   3.1861  4129.40   40.941  4131.39   57.924  4127.42   57.876  642.653   4.5066  642.345   4.5050 0.3087158 6.372190 
1 1 1    3   15    3 o  694.266   3.4317  4821.80   47.650  4809.00   67.142  4834.80   67.634  693.338   4.8419  695.195   4.8644 -1.856140 6.863431 
1 1 1    3   15    4 o  737.945   3.7173  5448.99   54.834  5478.09   76.409  5418.09   78.736  739.983   5.1629  735.907   5.3496 4.075195 7.434646 
1 1 1    3   15    5 o  204.277   1.9529  416.691   7.8191  420.579   12.384  414.113   10.083  205.065   3.0196  203.488   2.4775 1.577682 3.905886 
1 1 1    3   15    6 o  630.604   3.2011  3978.71   40.354  4005.15   56.315  3950.80   57.854  632.762   4.4499  628.447   4.6030 4.314941 6.402282 
1 1 1    3   15    7 o  696.301   3.4383  4849.59   47.877  4811.93   67.105  4888.63   68.328  693.549   4.8378  699.052   4.8872 -5.503418 6.876690 
1 1 1    3   15    8 o  378.648   2.0258  1434.07   15.332  1430.05   22.067  1437.83   21.317  378.134   2.9179  379.163   2.8110 -1.028473 4.051651 
1 1 1    3   15    9 o  455.200   2.6810  2072.26   24.405  2090.49   34.850  2054.73   34.187  457.163   3.8116  453.237   3.7714 3.925781 5.362081 
1 1 1    3   15   10 o  950.080   4.6411  9033.21   88.188  9040.56  124.837  9025.89  124.597  950.466   6.5671  949.695   6.5598 0.7708130 9.282159 
1 1 1    3   15   11 o   57.245   2.2692   32.822   2.5944   31.284   3.7037   34.303   3.6353   55.927   3.3112   58.564   3.1037 -2.636772 4.538417 
1 1 1    3   15   12 o  422.221   2.3824  1782.99   20.117  1791.93   28.620  1774.26   28.283  423.266   3.3809  421.176   3.3576 2.090790 4.764843 
1 1 1    3   15   13 o  260.647   1.8034  679.589   9.3825  681.559   12.880  677.363   13.695  261.051   2.4670  260.244   2.6312 0.8070068 3.606834 
1 1 1    3   15   14 o   58.477   2.4998   34.417   2.9055   37.515   4.0257   31.048   4.1978   61.242   3.2867   55.712   3.7674 5.529800 4.999594 
1 1 1    3   15   15 o  273.960   1.6374  750.534   8.9704  756.039   12.816  745.246   12.560  274.945   2.3306  272.975   2.3006 1.969208 3.274833 
1 1 1    3   15   16 o  553.622   2.8905  3065.93   32.002  3044.57   44.922  3087.93   45.601  551.665   4.0715  555.578   4.1039 -3.912598 5.780939 
1 1 1    3   15   17 o  154.602   1.3807  239.024   4.2689  235.499   6.0119  242.608   6.0626  153.452   1.9589  155.751   1.9462 -2.298752 2.761349 
1 1 1    3   15   18 o  535.133   2.9440  2864.66   31.505  2842.60   44.198  2887.45   44.921  533.039   4.1459  537.226   4.1808 -4.186646 5.887935 
1 1 1    3   15   19 o  163.579   1.4893  267.764   4.8640  264.899   7.0698  270.340   6.7025  162.747   2.1720  164.411   2.0383 -1.664230 2.978672 
1 1 1    3   15   20 o  199.484   2.1148  396.695   8.3634  407.911   12.777  388.288   11.062  201.940   3.1637  197.029   2.8073 4.911316 4.229628 
1 1 1    3   15   21 o  308.219   1.9406  950.122   11.961  954.741   17.067  945.664   16.768  308.954   2.7621  307.483   2.7266 1.471252 3.881218 
1 1 1    3   15   22 o  152.565   2.0691  232.386   6.3072  219.559   8.7175  246.476   9.1367  148.155   2.9420  156.975   2.9102 -8.819504 4.138224 
1 1 1    3   15   23 o  141.352   1.8545  200.667   5.2036  192.527   7.7618  207.311   7.0130  138.736   2.7973  143.968   2.4356 -5.232803 3.709081 
1 1 1    3   15   24 o  270.199   1.5934  729.377   8.5637  722.360   11.497  738.121   12.835  268.743   2.1391  271.654   2.3623 -2.910675 3.186879 
1 1 1    3   15   25 o  336.016   1.8539  1129.36   12.458  1134.42   17.722  1124.42   17.518  336.760   2.6312  335.273   2.6124 1.487091 3.707846 
1 1 1    3   15   26 o  123.531   1.5405  152.632   3.8055  155.935   5.3986  149.370   5.3652  124.859   2.1619  122.202   2.1952 2.657089 3.081017 
1 1 1    3   15   27 o  206.290   2.2433  428.567   8.7132  417.514   15.035  434.157   10.692  204.255   3.6804  208.326   2.5661 -4.071457 4.486662 
1 1 1    3   15   28 o   93.528   1.4580   87.387   2.7255   91.244   3.9359   83.834   3.7778   95.508   2.0605   91.548   2.0633 3.960213 2.915956 
1 1 1    3   15   29 o  212.848   1.4827  453.387   6.3057  457.680   8.7531  448.756   9.0916  213.897   2.0461  211.798   2.1463 2.099411 2.965312 
1 1 1    3   15   30 o   24.902   3.9694   6.4758   1.9351   7.4601   2.7469   5.5061   2.7265   26.814   5.3110   22.989   5.9007 3.824772 7.938832 
1 1 1    3   15   31 o   57.692   1.5490   33.312   1.7864   32.837   2.5562   33.766   2.4974   57.289   2.2310   58.094   2.1494 -0.8054771 3.097947 
1 1 1    3   15   32 o   66.027   1.3417   43.661   1.7662   42.993   2.5926   44.240   2.4127   65.553   1.9775   66.500   1.8141 -0.9464264 2.683497 
1 1 1    3   15   33 o  278.798   1.5872  777.801   8.8495  774.928   12.434  780.751   12.598  278.277   2.2340  279.318   2.2552 -1.041626 3.174390 
1 1 1    3   15   34 o   98.176   0.9438   96.419   1.8529   96.785   2.6011   96.042   2.6400   98.366   1.3222   97.987   1.3471 0.3787155 1.887566 
1 1 1    3   15   35 o  324.562   1.8058  1053.78   11.644  1047.15   15.570  1062.20   17.539  323.426   2.4071  325.698   2.6926 -2.271698 3.611656 
1 1 1    3   15   36 o   83.463   1.0661   69.666   1.7483   69.541   2.2683   69.849   2.7438   83.374   1.3603   83.551   1.6420 -0.1764755 2.132281 
1 1 1    3   15   37 o   96.692   0.8087   93.478   1.5635   96.138   2.2399   90.949   2.1835   98.033   1.1424   95.351   1.1450 2.682251 1.617444 
1 1 1    3   15   38 o  163.772   0.9403  268.336   3.0798  270.509   4.3752  266.203   4.3360  164.429   1.3304  163.115   1.3291 1.313965 1.880573 
1 1 1    3   15   39 o  159.430   0.9167  254.318   2.9229  254.723   4.1235  253.908   4.1439  159.558   1.2922  159.302   1.3006 0.2559662 1.833396 
1 1 1    3   15   40 o   39.906   1.0893   16.122   0.8561   17.218   1.1408   14.709   1.2954   41.480   1.3751   38.332   1.6897 3.148533 2.178516 
1 1 1    3   15   41 o  110.966   0.7374  123.148   1.6362  121.375   2.2831  125.020   2.3460  110.146   1.0364  111.787   1.0493 -1.640839 1.474844 
1 1 1    3   15   42 o  105.656   0.7107  111.672   1.5016  110.889   2.1079  112.479   2.1398  105.280   1.0011  106.032   1.0090 -0.7515869 1.421372 
1 1 1    3   15   43 o  128.241   0.7604  164.518   1.9500  167.410   2.7821  161.725   2.7340  129.349   1.0754  127.134   1.0752 2.215263 1.520738 
1 1 1    3   15   44 o  115.313   0.7055  133.005   1.6260  131.930   2.2539  134.171   2.3479  114.828   0.9814  115.798   1.0138 -0.9690094 1.411020 
1 1 1    3   15   45 o   58.734   0.5685   34.493   0.6670   34.877   0.9690   34.147   0.9196   59.044   0.8206   58.424   0.7870 0.6199875 1.136956 
1 1 1    3   15   46 o   19.865   1.2994   3.9520   0.4338   3.9486   0.4940   3.9635   0.9068   19.860   1.2436   19.870   2.2819 -0.1052094E-01 2.598787 
1 1 1    3   15   47 o  110.305   0.7372  121.769   1.6260  120.967   2.2764  122.604   2.3233  109.935   1.0354  110.675   1.0496 -0.7399139 1.474342 
1 1 1    3   15   48 o   44.921   0.7322   20.073   0.6529   21.197   0.9964   19.227   0.8644   46.014   1.0827   43.828   0.9861 2.185955 1.464461 
1 1 1    3   15   49 o   36.532   0.7689   13.379   0.5606   13.116   0.8160   13.614   0.7714   36.190   1.1274   36.874   1.0460 -0.6844521 1.537874 
1 1 1    3   15   50 o   87.084   0.6454   75.844   1.1231   77.582   1.6294   74.270   1.5501   88.033   0.9254   86.136   0.8998 1.896950 1.290782 
1 1 1    3   15   51 o   9.6425   1.9760   0.9608   0.4037   1.0356   0.5678   0.8843   0.5741   9.9660   2.7574   9.3190   2.8311 0.6469803 3.952022 
1 1 1    3   15   52 o   39.956   0.5301   15.982   0.4236   16.119   0.5961   15.843   0.6019   40.129   0.7427   39.783   0.7565 0.3455238 1.060180 
1 1 1    3   15   53 o   35.595   0.4995   12.693   0.3553   13.205   0.5005   12.173   0.5045   36.320   0.6889   34.871   0.7233 1.448948 0.9989174 
1 1 1    3   15   54 o   18.045   0.7421   3.2772   0.2622   3.3238   0.3394   3.2080   0.4131   18.210   0.9318   17.879   1.1553 0.3311806 1.484221 
1 1 1    3   15   55 o   53.860   0.4540   29.035   0.4889   29.425   0.7022   28.669   0.6811   54.210   0.6477   53.510   0.6364 0.7000275 0.9080038 
1 1 1    3   15   56 o   31.017   0.2671   9.6554   0.1563   9.7161   0.1919   9.5354   0.2696   31.165   0.3078   30.868   0.4367 0.2967358 0.5342818 
1 1 1    3   15   57 o   33.806   0.6566   11.497   0.3945   11.522   0.4622   11.432   0.7567   33.905   0.6816   33.707   1.1225 0.1977234 1.313246 
1 1 1    3   15   58 o   20.402   1.0212   4.2411   0.4137   4.5402   0.5666   3.8993   0.6057   21.195   1.3365   19.608   1.5444 1.587345 2.042414 
1 1 1    3   15   59 o   21.700   0.8992   4.7787   0.3875   4.8829   0.5212   4.6500   0.5792   21.982   1.1856   21.418   1.3523 0.5642109 1.798385 
1 1 1    3   15   60 o   11.341   1.6478   1.3889   0.3667   1.1691   0.5327   1.5871   0.5057   10.313   2.5850   12.370   2.0440 -2.056465 3.295522 
1 1 1    3   15   61 o   32.302   0.5755   10.415   0.3676   11.141   0.5716   9.9038   0.4801   33.239   0.8598   31.366   0.7653 1.872189 1.151072 
1 1 1    3   15   62 o   6.7306   1.5672   0.4699   0.2570   0.6430   0.3379   0.2326   0.3957   7.6556   2.1302   5.8056   2.2992 1.849943 3.134345 
1 1 1    3   15   63 o   16.567   0.7119   2.8171   0.2335   3.0336   0.3167   2.5597   0.3454   17.295   0.9157   15.840   1.0903 1.454441 1.423861 
1 1 1    3   15   64 o   4.7130   1.3933   0.0791   0.2144   0.0440   0.2731   0.1354   0.3462   4.3190   1.8282   5.1071   2.1029 -0.7881665 2.786502 
1 1 1    3   15   65 o   6.5255   1.3464   0.4841   0.1900   0.5759   0.2594   0.3780   0.2790   7.1401   1.8128   5.9108   1.9912 1.229285 2.692794 
1 1 1    3   15   66 o   21.959   0.5575   4.9628   0.2389   4.7389   0.3770   5.1131   0.3088   21.487   0.8772   22.430   0.6885 -0.9430885 1.115065 
1 1 1    3   15   67 o   18.091   0.6579   3.5869   0.2150   2.8977   0.3756   3.9227   0.2622   16.565   1.1336   19.616   0.6683 -3.050779 1.315871 
1 1 1    3   15   68 o   8.4071   0.9864   0.7770   0.1598   0.9800   0.2404   0.6163   0.2139   9.5004   1.2653   7.3137   1.5135 2.186726 1.972795 
1 1 1    3   15   69 o   3.4135   1.1072  -0.0895   0.1711  -0.1365   0.2337  -0.0350   0.2513   3.2003   1.4924   3.6268   1.6360 -0.4264538 2.214479 
1 1 1    3   15   70 o   7.1536   0.9988   0.6030   0.1372   0.5774   0.1842   0.6349   0.2057   7.0195   1.3604   7.2878   1.4628 -0.2683182 1.997603 
1 1 1    3   15   71 o   8.9460   0.6669   0.8874   0.1154   0.9310   0.1485   0.8211   0.1832   9.3387   0.7952   8.5532   1.0708 0.7855225 1.333807 
1 1 1    3   15   72 o   2.9596   0.9237   0.0201   0.1068  -0.0046   0.1443   0.0500   0.1587   2.7849   1.2488   3.1342   1.3615 -0.3492448 1.847496 
1 1 1    3   15   73 o   2.6277   0.8379  -0.0196   0.0941  -0.0409   0.1361  -0.0002   0.1302   2.5647   1.1730   2.6906   1.1968 -0.1258166 1.675788 
1 1 1    3   15   74 o   3.2669   0.8857   0.1058   0.0825   0.1541   0.1203   0.0630   0.1133   3.6200   1.3011   2.9137   1.2021 0.7063177 1.771397 
1 1 1    3   15   75 o   5.5624   0.7851   0.3621   0.0841   0.4050   0.1253   0.3269   0.1134   5.8709   1.1074   5.2538   1.1132 0.6170759 1.570196 
1 1 1    3   15   76 o   3.0475   0.7873   0.0981   0.0632   0.0774   0.0918   0.1168   0.0871   2.8754   1.1151   3.2196   1.1117 -0.3441803 1.574627 
1 1 1    3   15   77 o   2.9033   0.7428   0.0876   0.0566   0.0583   0.0843   0.1115   0.0763   2.6656   1.0596   3.1411   1.0413 -0.4754622 1.485589 
1 1 1    3   15   78 o   2.9493   0.6932   0.0920   0.0487   0.1294   0.0727   0.0615   0.0657   3.3478   1.0051   2.5508   0.9548 0.7970188 1.386343 
1 1 1    3   15   79 o   5.2434   0.3907   0.2863   0.0408   0.3137   0.0574   0.2584   0.0580   5.5082   0.5207   4.9785   0.5828 0.5296488 0.7814744 
1 1 1    3   16    0 o  530.544   2.9178  2815.68   43.778  2815.68   43.778  2815.68   43.778  530.544   4.1264  530.544   4.1264 0.000000 0.000000 
1 1 1    3   16    1 f  394.242   2.2598  1553.29   17.711  1543.37   23.742  1565.75   26.594  392.827   3.0219  395.658   3.3608 -2.831024 4.519614 
1 1 1    3   16    2 o  162.615   1.8739  262.507   6.0087  253.340   7.8058  275.838   9.4132  159.158   2.4522  166.072   2.8341 -6.913986 3.747712 
1 1 1    3   16    3 o  423.900   2.4041  1799.23   20.328  1826.07   27.866  1768.70   29.719  427.286   3.2608  420.514   3.5336 6.772675 4.808241 
1 1 1    3   16    4 f  612.402   3.0461  3751.42   37.308  3734.94   52.495  3768.24   53.032  611.043   4.2955  613.760   4.3202 -2.717041 6.092292 
1 1 1    3   16    5 o  388.874   2.2277  1512.16   17.322  1527.39   24.803  1497.66   24.203  390.784   3.1734  386.963   3.1273 3.820282 4.455407 
1 1 1    3   16    6 o  224.468   1.6706  503.914   7.4996  506.001   10.599  501.820   10.613  224.934   2.3560  224.002   2.3691 0.9313965 3.341111 
1 1 1    3   16    7 o  100.225   1.5604  100.570   3.1229   98.161   4.5133  102.783   4.3255   99.072   2.2778  101.378   2.1334 -2.305847 3.120825 
1 1 1    3   16    8 o  409.650   2.1226  1678.36   17.390  1685.27   24.717  1671.59   24.471  410.485   3.0107  408.816   2.9930 1.669128 4.245262 
1 1 1    3   16    9 o  479.584   3.0088  2297.54   28.586  2277.26   37.828  2324.53   43.647  477.132   3.9641  482.035   4.5274 -4.903229 6.017527 
1 1 1    3   16   10 o  284.373   2.2804  804.044   12.435  825.648   20.920  792.240   15.463  287.301   3.6407  281.445   2.7471 5.855743 4.560838 
1 1 1    3   16   11 o  211.211   1.5393  446.678   6.4761  439.949   9.5596  452.385   8.8041  209.738   2.2789  212.683   2.0698 -2.945648 3.078558 
1 1 1    3   16   12 o  191.310   1.4448  366.269   5.5148  369.581   7.5584  362.499   8.0642  192.236   1.9659  190.384   2.1179 1.851929 2.889682 
1 1 1    3   16   13 o  313.605   1.7148  983.545   10.755  989.795   15.319  977.469   15.103  314.587   2.4347  312.623   2.4155 1.964508 3.429652 
1 1 1    3   16   14 o  351.144   1.8701  1233.23   13.133  1234.99   18.622  1231.49   18.525  351.393   2.6498  350.895   2.6397 0.4977722 3.740216 
1 1 1    3   16   15 o  203.619   1.6737  414.730   6.8018  415.666   9.3298  413.669   9.9372  203.865   2.2882  203.373   2.4431 0.4922638 3.347354 
1 1 1    3   16   16 o  828.769   4.0597  6873.70   67.283  6818.20   94.275  6931.32   96.055  825.364   5.7111  832.174   5.7713 -6.810852 8.119406 
1 1 1    3   16   17 o  150.075   1.6338  225.386   4.9004  229.402   6.8407  221.153   7.0233  151.450   2.2584  148.701   2.3616 2.748856 3.267629 
1 1 1    3   16   18 o   63.988   2.3063   41.031   2.9319   35.131   4.0961   47.229   4.1984   59.262   3.4559   68.715   3.0550 -9.453129 4.612625 
1 1 1    3   16   19 o  175.110   1.5134  306.972   5.2850  302.564   7.7421  310.819   7.2323  173.931   2.2256  176.290   2.0512 -2.358810 3.026709 
1 1 1    3   16   20 o  304.635   1.8533  928.352   11.224  927.103   16.811  929.356   15.077  304.447   2.7609  304.824   2.4731 -0.3770142 3.706588 
1 1 1    3   16   21 o  182.357   1.4211  332.537   5.1758  331.663   7.1287  333.513   7.5269  182.104   1.9573  182.610   2.0609 -0.5057831 2.842269 
1 1 1    3   16   22 o  396.761   2.1413  1574.63   16.991  1584.40   24.200  1565.14   23.860  397.974   3.0404  395.549   3.0161 2.424957 4.282636 
1 1 1    3   16   23 o  386.548   2.1906  1494.81   16.935  1494.77   23.935  1494.86   23.965  386.541   3.0960  386.554   3.0999 -0.1248169E-01 4.381132 
1 1 1    3   16   24 o   99.301   1.7892   99.154   3.5339   91.924   5.1501  105.589   4.8582   95.860   2.6862  102.743   2.3643 -6.882172 3.578491 
1 1 1    3   16   25 o  468.759   2.8864  2198.38   27.050  2231.90   38.893  2166.98   37.646  472.215   4.1182  465.304   4.0453 6.911285 5.772712 
1 1 1    3   16   26 o  268.734   2.0555  725.003   10.850  735.931   14.132  709.314   16.933  271.223   2.6053  266.246   3.1800 4.977386 4.110931 
1 1 1    3   16   27 o  257.763   1.6570  663.318   8.5270  686.543   12.516  643.199   11.649  261.963   2.3888  253.563   2.2971 8.400024 3.314041 
1 1 1    3   16   28 o  221.759   1.6002  491.385   7.0359  496.605   10.703  487.413   9.3369  222.788   2.4020  220.729   2.1150 2.058594 3.200457 
1 1 1    3   16   29 o  218.306   1.4564  476.506   6.3568  487.578   9.1319  466.096   8.8544  220.764   2.0682  215.847   2.0511 4.917297 2.912826 
1 1 1    3   16   30 o  144.270   1.2559  207.975   3.6005  206.182   4.8162  210.247   5.4209  143.568   1.6773  144.971   1.8697 -1.403122 2.511773 
1 1 1    3   16   31 o  201.697   1.3374  407.209   5.3842  403.588   7.8483  410.428   7.4002  200.846   1.9538  202.547   1.8268 -1.701111 2.674802 
1 1 1    3   16   32 o  295.689   1.6935  875.317   9.9741  872.273   14.777  877.864   13.518  295.204   2.5029  296.172   2.2821 -0.9680176 3.387064 
1 1 1    3   16   33 o   51.119   1.3916   26.150   1.4226   25.837   2.0163   26.462   2.0075   50.813   1.9840   51.425   1.9519 -0.6114693 2.783181 
1 1 1    3   16   34 o  238.065   1.3322  567.038   6.3421  573.932   9.0482  560.379   8.8921  239.487   1.8891  236.643   1.8788 2.843826 2.664301 
1 1 1    3   16   35 o   53.011   1.2187   28.080   1.2903   28.851   1.8852   27.401   1.7698   53.694   1.7555   52.328   1.6910 1.365768 2.437467 
1 1 1    3   16   36 o   18.120   2.8589   3.4362   1.0179   4.3388   1.4555   2.5719   1.4242   20.478   3.6883   15.762   4.3692 4.715446 5.717768 
1 1 1    3   16   37 o   89.240   0.7999   79.667   1.4277   79.880   2.0281   79.457   2.0101   89.359   1.1348   89.122   1.1277 0.2371597 1.599845 
1 1 1    3   16   38 o   82.516   0.7708   68.117   1.2720   67.737   1.8008   68.496   1.7970   82.286   1.0943   82.747   1.0858 -0.4604568 1.541555 
1 1 1    3   16   39 o  143.169   0.8556  205.087   2.4499  205.322   3.4545  204.848   3.4750  143.252   1.2058  143.086   1.2143 0.1661072 1.711243 
1 1 1    3   16   40 o   80.796   0.7660   65.320   1.2364   65.148   1.7901   65.477   1.7099   80.694   1.1092   80.899   1.0568 -0.2053375 1.532019 
1 1 1    3   16   41 o  183.217   0.9850  335.977   3.6091  335.300   5.0773  336.668   5.1310  183.032   1.3870  183.403   1.3988 -0.3715973 1.969912 
1 1 1    3   16   42 o   57.314   0.7317   32.836   0.8360   33.249   1.2364   32.488   1.1348   57.645   1.0724   56.984   0.9957 0.6603622 1.463367 
1 1 1    3   16   43 o   23.584   1.2276   5.6186   0.5742   5.0025   0.8347   6.1719   0.7910   22.343   1.8679   24.825   1.5932 -2.481369 2.455128 
1 1 1    3   16   44 o   35.547   0.7898   12.677   0.5599   12.135   0.8124   13.168   0.7726   34.819   1.1666   36.274   1.0649 -1.454620 1.579589 
1 1 1    3   16   45 o   70.079   0.6315   49.027   0.8794   50.106   1.3273   48.182   1.1741   70.763   0.9379   69.395   0.8459 1.367546 1.263008 
1 1 1    3   16   46 o   49.688   0.5533   24.615   0.5489   26.221   0.8061   23.228   0.7495   51.193   0.7873   48.183   0.7777 3.009514 1.106670 
1 1 1    3   16   47 o   69.491   0.5669   48.342   0.7832   48.520   1.0532   48.122   1.1715   69.636   0.7562   69.346   0.8447 0.2903824 1.133730 
1 1 1    3   16   48 o   9.4522   2.3898   0.7561   0.5796   0.5292   0.8233   0.9792   0.8161   8.7587   3.3535   10.146   3.4058 -1.386988 4.779631 
1 1 1    3   16   49 o   45.168   0.7308   20.392   0.6577   20.841   0.9778   20.022   0.8888   45.619   1.0718   44.718   0.9938 0.9007263 1.461591 
1 1 1    3   16   50 o   21.155   1.1922   4.4463   0.5017   5.0693   0.7554   3.9547   0.6710   22.467   1.6812   19.843   1.6907 2.623331 2.384313 
1 1 1    3   16   51 o   50.197   0.5945   25.219   0.5965   25.528   0.8585   24.930   0.8295   50.494   0.8501   49.900   0.8312 0.5932541 1.188925 
1 1 1    3   16   52 o   33.716   0.8277   11.324   0.5117   11.590   0.9386   11.212   0.6104   33.977   1.3812   33.455   0.9123 0.5223465 1.655324 
1 1 1    3   16   53 o   11.394   1.5765   1.3530   0.3509   1.6019   0.4928   1.0973   0.4996   12.594   1.9566   10.193   2.4726 2.401235 3.153059 
1 1 1    3   16   54 o   49.831   0.4700   24.867   0.4683   25.047   0.6578   24.682   0.6669   50.014   0.6576   49.648   0.6716 0.3667068 0.9399654 
1 1 1    3   16   55 o   23.735   0.7979   5.8491   0.2626   5.9263   0.2842   5.3975   0.6873   24.329   0.5840   23.141   1.4851 1.188391 1.595751 
1 1 1    3   16   56 o   11.773   0.8468   1.3420   0.1947   1.1604   0.2452   1.6525   0.3205   10.739   1.1415   12.808   1.2511 -2.068703 1.693647 
1 1 1    3   16   57 o   19.543   0.3300   3.7628   0.1020   3.7247   0.1134   3.9249   0.2340   19.295   0.2938   19.792   0.5911 -0.4969521 0.6600969 
1 1 1    3   16   58 o   28.519   0.2280   7.9624   0.1210   7.6735   0.1452   8.6196   0.2190   27.694   0.2621   29.345   0.3731 -1.650436 0.4559669 
1 1 1    3   16   59 o   6.1442   1.7228   0.2394   0.3136   0.2407   0.4243   0.2377   0.4655   6.0542   2.3860   6.2342   2.4858 -0.1799917 3.445578 
1 1 1    3   16   60 o   8.9037   1.6710   0.8605   0.3087   1.1200   0.4459   0.6218   0.4277   10.131   2.2590   7.6762   2.4630 2.455050 3.342073 
1 1 1    3   16   61 o   13.430   1.2385   1.8735   0.3163   1.8906   0.5374   1.8645   0.3912   13.394   2.0062   13.466   1.4527 -0.7179737E-01 2.476906 
1 1 1    3   16   62 o   31.873   0.5344   10.254   0.3404   10.723   0.4827   9.7898   0.4802   32.604   0.7402   31.142   0.7711 1.462484 1.068858 
1 1 1    3   16   63 o   5.0392   1.4740   0.1056   0.2460   0.2212   0.3434  -0.0163   0.3526   5.4474   2.1466   4.6309   2.0207 0.8165479 2.948074 
1 1 1    3   16   64 f   5.3381   1.4979   0.2183   0.2368   0.2481   0.3058   0.1735   0.3744   5.3416   2.0443   5.3347   2.1900 0.6904602E-02 2.995885 
1 1 1    3   16   65 o   7.0219   1.4246   0.5772   0.2093   0.5950   0.2734   0.5520   0.3251   7.1815   1.8813   6.8623   2.1398 0.3191528 2.849236 
1 1 1    3   16   66 o   5.2380   1.3514   0.2737   0.1982   0.4285   0.2594   0.0562   0.3074   6.0568   1.9154   4.4191   1.9070 1.637705 2.702876 
1 1 1    3   16   67 o   4.5419   1.2698   0.1574   0.1834   0.3053   0.2440  -0.0346   0.2780   5.2103   1.8545   3.8735   1.7351 1.336776 2.539629 
1 1 1    3   16   68 o   10.172   0.7522   1.1087   0.1523   1.1566   0.2091   1.0546   0.2223   10.444   1.0010   9.8997   1.1230 0.5438395 1.504365 
1 1 1    3   16   69 o   17.463   0.4037   3.1266   0.1389   3.1511   0.1822   3.0925   0.2148   17.581   0.5182   17.346   0.6191 0.2349930 0.8073348 
1 1 1    3   16   70 o   5.9627   0.9843   0.4358   0.1164   0.3494   0.1639   0.5238   0.1653   5.2693   1.4890   6.6561   1.2877 -1.386763 1.968633 
1 1 1    3   16   71 o   7.7837   0.6752   0.6746   0.1039   0.8027   0.1498   0.5558   0.1442   8.5603   0.8748   7.0071   1.0287 1.553195 1.350409 
1 1 1    3   16   72 o   3.5509   0.9497   0.1410   0.0930   0.1693   0.1323   0.1132   0.1308   3.7569   1.3629   3.3449   1.3229 0.4120424 1.899341 
1 1 1    3   16   73 o   6.1182   0.7860   0.4470   0.0918   0.3521   0.1359   0.5267   0.1245   5.3202   1.2888   6.9162   0.9000 -1.596047 1.571918 
1 1 1    3   16   74 o   3.1378   0.8572   0.0952   0.0771   0.0641   0.1060   0.1302   0.1123   2.8692   1.1695   3.4063   1.2537 -0.5370710 1.714495 
1 1 1    3   16   75 o   9.4548   0.3800   0.9165   0.0715   0.8261   0.0954   1.0320   0.1079   8.9311   0.5343   9.9784   0.5406 -1.047321 0.7600570 
1 1 1    3   16   76 o   3.4656   0.7686   0.1360   0.0610   0.0913   0.0831   0.1881   0.0898   2.9546   1.0790   3.9765   1.0948 -1.021892 1.537115 
1 1 1    3   16   77 o   2.5491   0.7209   0.0500   0.0557   0.0567   0.0779   0.0429   0.0798   2.5996   1.0230   2.4986   1.0158 0.1010051 1.441700 
1 1 1    3   16   78 o   4.2667   0.5386   0.1976   0.0447   0.1641   0.0616   0.2346   0.0648   3.8269   0.8283   4.7065   0.6886 -0.8796158 1.077195 
1 1 1    3   17    0 o  229.049   1.4456  524.784   9.3634  524.784   9.3634  524.784   9.3634  229.049   2.0443  229.049   2.0443 0.000000 0.000000 
1 1 1    3   17    1 o  412.195   2.1401  1699.36   17.643  1697.54   24.922  1701.19   24.979  411.973   3.0247  412.417   3.0284 -0.4430847 4.280158 
1 1 1    3   17    2 o  435.753   2.6604  1899.60   23.146  1895.28   33.715  1903.45   31.832  435.280   3.8728  436.225   3.6485 -0.9447021 5.320785 
1 1 1    3   17    3 o  445.728   2.2832  1986.82   20.351  1967.65   28.494  2006.78   29.076  443.534   3.2122  447.921   3.2457 -4.387390 4.566460 
1 1 1    3   17    4 o  106.069   1.6228  112.447   3.4413  115.171   4.9502  109.898   4.7874  107.312   2.3065  104.827   2.2835 2.485130 3.245616 
1 1 1    3   17    5 o  997.668   4.8707  9963.67   97.186  9946.80  137.179  9980.67  137.706  996.821   6.8808  998.515   6.8956 -1.693481 9.741387 
1 1 1    3   17    6 o  154.906   1.6643  239.525   5.1470  247.348   7.5530  232.743   7.0327  157.263   2.4014  152.550   2.3050 4.712616 3.328661 
1 1 1    3   17    7 o  360.874   2.1422  1301.72   15.143  1298.35   19.522  1306.82   23.995  360.295   2.7091  361.453   3.3192 -1.158173 4.284452 
1 1 1    3   17    8 o  593.123   2.9564  3519.40   35.070  3514.05   49.513  3524.79   49.679  592.670   4.1771  593.575   4.1848 -0.9049072 5.912745 
1 1 1    3   17    9 o  312.519   1.8122  976.141   11.261  983.262   16.888  970.439   15.110  313.542   2.6932  311.496   2.4254 2.045929 3.624302 
1 1 1    3   17   10 o  437.296   2.2453  1912.66   19.636  1923.41   27.938  1902.16   27.604  438.510   3.1855  436.082   3.1650 2.428406 4.490523 
1 1 1    3   17   11 o  401.205   2.2328  1610.32   17.898  1604.42   25.873  1615.74   24.785  400.497   3.2301  401.913   3.0834 -1.415833 4.465526 
1 1 1    3   17   12 o  562.669   2.8119  3167.28   31.644  3162.91   44.688  3171.68   44.814  562.279   3.9738  563.058   3.9795 -0.7790527 5.623845 
1 1 1    3   17   13 o  475.830   3.1918  2266.79   30.080  2275.62   39.902  2255.16   45.781  476.923   4.1833  474.737   4.8217 2.185486 6.383515 
1 1 1    3   17   14 o  727.919   3.6652  5301.70   53.294  5285.78   73.504  5319.34   77.382  726.780   5.0568  729.058   5.3070 -2.277893 7.330471 
1 1 1    3   17   15 o   62.023   2.4206   38.413   3.0000   40.488   4.3468   36.526   4.1457   63.620   3.4162   60.427   3.4304 3.193253 4.841296 
1 1 1    3   17   16 o  197.185   1.4282  388.804   5.6076  389.531   8.3341  388.203   7.5801  197.353   2.1115  197.018   1.9237 0.3345795 2.856391 
1 1 1    3   17   17 o  214.541   1.7075  460.090   7.2282  462.003   11.187  458.718   9.4705  214.920   2.6026  214.161   2.2111 0.7592010 3.415019 
1 1 1    3   17   18 o  366.356   2.4536  1339.51   17.884  1372.91   26.835  1312.82   23.988  370.448   3.6219  362.263   3.3108 8.184418 4.907105 
1 1 1    3   17   19 o  448.005   2.3815  2007.85   21.337  2013.92   30.324  2001.89   30.030  448.675   3.3793  447.335   3.3565 1.340271 4.762938 
1 1 1    3   17   20 o  385.061   2.1835  1483.21   16.814  1488.66   23.937  1477.91   23.624  385.758   3.1026  384.364   3.0732 1.393433 4.366953 
1 1 1    3   17   21 o  115.308   1.6731  132.971   3.8513  133.350   5.6232  132.635   5.2857  115.462   2.4351  115.154   2.2951 0.3080750 3.346180 
1 1 1    3   17   22 o  447.861   2.6204  2006.71   23.466  2026.29   33.592  1988.04   32.794  449.992   3.7325  445.729   3.6787 4.263428 5.240704 
1 1 1    3   17   23 o  197.369   1.6570  389.192   6.5303  381.823   8.9509  397.578   9.5485  195.376   2.2907  199.363   2.3947 -3.987778 3.313914 
1 1 1    3   17   24 o  135.218   1.5953  182.234   4.2977  190.090   6.4157  175.840   5.7883  137.850   2.3271  132.585   2.1829 5.264908 3.190631 
1 1 1    3   17   25 o  116.429   1.4531  135.602   3.3835  135.768   4.7594  135.432   4.8110  116.502   2.0426  116.357   2.0673 0.1449890 2.906228 
1 1 1    3   17   26 o  223.420   1.6637  498.866   7.1543  497.421   8.9658  501.400   11.870  222.990   2.0104  223.850   2.6513 -0.8606110 3.327301 
1 1 1    3   17   27 o  170.778   1.3225  291.987   4.4705  293.417   5.9200  290.088   6.8196  171.269   1.7283  170.286   2.0024 0.9827881 2.645081 
1 1 1    3   17   28 o  118.898   1.2922  140.828   3.0122  144.358   4.7838  138.508   3.8774  120.124   1.9912  117.673   1.6475 2.451248 2.584429 
1 1 1    3   17   29 o  175.027   1.2321  306.214   4.2982  303.608   5.8312  309.314   6.3604  174.214   1.6736  175.839   1.8086 -1.624603 2.464107 
1 1 1    3   17   30 o  210.040   1.4210  441.192   5.9605  437.399   8.1955  445.450   8.6847  209.085   1.9598  210.995   2.0580 -1.909744 2.841916 
1 1 1    3   17   31 o  114.463   1.1453  131.099   2.6212  129.814   3.7417  132.337   3.6730  113.912   1.6424  115.015   1.5968 -1.103317 2.290651 
1 1 1    3   17   32 o  142.714   1.0596  203.777   3.0199  204.217   4.1612  203.288   4.3894  142.878   1.4562  142.549   1.5396 0.3282471 2.119173 
1 1 1    3   17   33 o  154.332   1.0882  237.598   3.3273  243.307   5.0929  233.347   4.3949  155.940   1.6330  152.725   1.4388 3.215622 2.176418 
1 1 1    3   17   34 o  260.670   1.4293  680.074   7.4509  686.849   10.624  673.515   10.452  261.947   2.0279  259.393   2.0148 2.553467 2.858636 
1 1 1    3   17   35 o   64.396   1.1115   41.497   1.4306   41.521   2.0615   41.474   1.9868   64.414   1.6002   64.379   1.5431 0.3527069E-01 2.222994 
1 1 1    3   17   36 o   68.953   1.2192   47.636   1.6793   48.869   2.3388   46.324   2.4128   69.877   1.6735   68.029   1.7734 1.847679 2.438333 
1 1 1    3   17   37 o   46.814   1.1211   21.939   1.0488   21.800   1.5118   22.069   1.4561   46.670   1.6197   46.958   1.5504 -0.2886543 2.242155 
1 1 1    3   17   38 f  115.539   0.8606  133.568   1.9886  133.328   2.8108  133.808   2.8138  115.435   1.2175  115.643   1.2166 -0.2076721 1.721143 
1 1 1    3   17   39 o   79.692   0.7863   63.489   1.2521   64.748   1.8152   62.347   1.7295   80.444   1.1282   78.940   1.0955 1.504356 1.572552 
1 1 1    3   17   40 o  109.500   0.8031  119.948   1.7586  118.450   2.4622  121.508   2.5126  108.803   1.1315  110.197   1.1401 -1.394821 1.606235 
1 1 1    3   17   41 o   37.849   0.9832   14.393   0.7410   13.610   1.0806   15.088   1.0182   36.871   1.4653   38.826   1.3112 -1.954739 1.966304 
1 1 1    3   17   42 o   57.292   0.7175   32.845   0.8221   32.677   1.1641   33.012   1.1611   57.146   1.0185   57.438   1.0107 -0.2921982 1.434921 
1 1 1    3   17   43 o   78.587   0.6661   61.794   1.0469   61.634   1.4755   61.956   1.4855   78.484   0.9400   78.689   0.9439 -0.2050400 1.332132 
1 1 1    3   17   44 o   43.584   0.7771   18.949   0.6651   19.342   1.0499   18.686   0.8596   43.956   1.1942   43.211   0.9946 0.7456093 1.554181 
1 1 1    3   17   45 o  140.306   0.8163  197.024   2.2895  195.432   3.1809  198.736   3.2980  139.720   1.1383  140.892   1.1704 -1.171585 1.632650 
1 1 1    3   17   46 o  104.400   0.7052  109.118   1.4712  109.558   2.0427  108.645   2.1209  104.621   0.9762  104.180   1.0179 0.4409790 1.410354 
1 1 1    3   17   47 o   30.978   0.6451   9.6287   0.3986   8.8804   0.5673   10.358   0.5601   29.785   0.9524   32.170   0.8705 -2.385509 1.290268 
1 1 1    3   17   48 o   68.654   0.5501   47.154   0.7525   47.000   1.0204   47.339   1.1142   68.532   0.7444   68.775   0.8101 -0.2427673 1.100182 
1 1 1    3   17   49 o   76.919   0.6168   59.205   0.9482   59.946   1.3704   58.525   1.3133   77.379   0.8855   76.459   0.8588 0.9197845 1.233584 
1 1 1    3   17   50 o   51.781   0.6099   26.777   0.6294   27.640   0.9365   26.067   0.8500   52.538   0.8912   51.025   0.8329 1.512653 1.219883 
1 1 1    3   17   51 o   25.361   0.9132   6.3952   0.4607   7.0237   0.6969   5.9073   0.6140   26.456   1.3171   24.266   1.2652 2.190300 1.826332 
1 1 1    3   17   52 o   16.721   1.1818   2.8059   0.3938   2.9283   0.5870   2.7058   0.5310   17.048   1.7215   16.395   1.6195 0.6534843 2.363563 
1 1 1    3   17   53 o   10.438   1.6874   1.1639   0.3462   0.9440   0.5030   1.3619   0.4773   9.4680   2.5845   11.409   2.1701 -1.940693 3.374776 
1 1 1    3   17   54 o   43.220   0.6699   18.612   0.5031   18.486   0.5811   18.992   1.0058   42.961   0.6763   43.479   1.1567 -0.5178146 1.339878 
1 1 1    3   17   55 o   42.271   0.4279   17.881   0.3615   18.376   0.5228   17.427   0.5005   42.830   0.6103   41.711   0.5999 1.119343 0.8557605 
1 1 1    3   17   56 f   5.6456   1.4847   0.2485   0.2278   0.3405   0.3090   0.1391   0.3371   6.0478   2.0935   5.2433   2.1058 0.8044677 2.969343 
1 1 1    3   17   57 o   22.067   0.3441   5.0233   0.1242   5.1369   0.1408   4.6242   0.2638   22.657   0.3107   21.476   0.6141 1.181080 0.6882464 
1 1 1    3   17   58 o   17.648   0.3384   3.2711   0.0963   3.3844   0.1089   2.8666   0.2058   18.390   0.2962   16.905   0.6086 1.484882 0.6768841 
1 1 1    3   17   59 o   30.524   0.1785   9.3073   0.1074   9.4160   0.1672   9.2310   0.1401   30.674   0.2726   30.375   0.2305 0.2995815 0.3570181 
1 1 1    3   17   60 o   27.446   0.5125   7.5978   0.2326   7.6088   0.2634   7.5586   0.4959   27.544   0.4782   27.349   0.9066 0.1946774 1.024955 
1 1 1    3   17   61 o   10.419   1.8665   1.2528   0.3587   1.0914   0.7421   1.3020   0.4097   9.7093   3.2476   11.129   1.8406 -1.419680 3.732973 
1 1 1    3   17   62 o   10.175   1.3682   1.1053   0.2623   1.0543   0.3265   1.1980   0.4406   10.024   1.6288   10.326   2.1989 -0.3016586 2.736456 
1 1 1    3   17   63 o   8.3425   1.5524   0.7351   0.2521   0.5836   0.3069   1.0497   0.4423   7.1889   2.0398   9.4961   2.3408 -2.307188 3.104810 
1 1 1    3   17   64 o   11.693   1.4563   1.5577   0.2616   1.5571   0.2924   1.5600   0.5853   12.214   1.1970   11.171   2.6553 1.042963 2.912621 
1 1 1    3   17   65 o   5.5973   1.2450   0.3424   0.1813   0.5628   0.2360   0.0250   0.2832   7.0046   1.6996   4.1900   1.8196 2.814545 2.489938 
1 1 1    3   17   66 o   5.6100   1.2874   0.3688   0.1647   0.3843   0.2149   0.3466   0.2564   5.7273   1.7307   5.4927   1.9064 0.2345600 2.574828 
1 1 1    3   17   67 f   13.361   0.5743   1.8470   0.1524   1.8066   0.2031   1.8990   0.2306   13.220   0.7684   13.502   0.8539 -0.2821341 1.148676 
1 1 1    3   17   68 o   3.5998   1.0743   0.0673   0.1325   0.0574   0.1820   0.0784   0.1932   3.5135   1.4902   3.6860   1.5479 -0.1724987 2.148657 
1 1 1    3   17   69 o   4.8755   1.0629   0.2943   0.1178   0.3709   0.1628   0.2101   0.1707   5.4961   1.4573   4.2548   1.5476 1.241281 2.125720 
1 1 1    3   17   70 o   4.8332   1.0002   0.2960   0.1049   0.2263   0.1446   0.3733   0.1523   4.2362   1.4334   5.4302   1.3952 -1.194010 2.000314 
1 1 1    3   17   71 o   3.7830   0.9512   0.1613   0.1013   0.2694   0.1362   0.0272   0.1517   4.5823   1.3762   2.9837   1.3135 1.598643 1.902410 
1 1 1    3   17   72 o   2.7009   0.8594  -0.0164   0.0990   0.0319   0.1283  -0.0875   0.1557   2.8378   1.2285   2.5640   1.2020 0.2738147 1.718714 
1 1 1    3   17   73 o   2.3206   0.7578  -0.0558   0.0825  -0.0749   0.1150  -0.0355   0.1184   2.2201   1.0393   2.4211   1.1030 -0.2010586 1.515522 
1 1 1    3   17   74 o   2.8341   0.8104   0.0591   0.0725   0.0220   0.1009   0.0987   0.1043   2.5498   1.0964   3.1184   1.1937 -0.5685847 1.620779 
1 1 1    3   17   75 o   3.0725   0.8058   0.0989   0.0657   0.0949   0.0899   0.1035   0.0963   3.0198   1.1197   3.1252   1.1590 -0.1054237 1.611535 
1 1 1    3   17   76 o   3.0595   0.7477   0.1034   0.0557   0.1045   0.0798   0.1023   0.0778   3.0746   1.0642   3.0445   1.0505 0.3009391E-01 1.495308 
1 1 1    3   17   77 o   7.0865   0.3366   0.5161   0.0475   0.4595   0.0662   0.5764   0.0683   6.6770   0.4956   7.4960   0.4556 -0.8189139 0.6731868 
1 1 1    3   18    0 o  112.050   1.7570  125.748   5.5622  125.748   5.5622  125.748   5.5622  112.050   2.4847  112.050   2.4847 0.000000 0.000000 
1 1 1    3   18    1 o  694.023   3.4287  4819.50   47.591  4831.62   67.510  4807.53   67.101  694.890   4.8576  693.157   4.8402 1.732910 6.857411 
1 1 1    3   18    2 o  388.844   2.5030  1511.80   19.284  1517.47   29.370  1507.50   25.568  389.477   3.7704  388.211   3.2930 1.265900 5.005960 
1 1 1    3   18    3 o  446.787   2.2918  1996.72   20.479  1998.17   29.005  1995.29   28.919  446.948   3.2448  446.627   3.2375 0.3213501 4.583683 
1 1 1    3   18    4 f  259.226   1.5395  671.926   7.9807  663.999   11.176  680.174   11.400  257.666   2.1686  260.785   2.1858 -3.119171 3.079062 
1 1 1    3   18    5 f  277.977   1.7191  772.851   9.5410  773.206   13.114  772.451   13.907  278.046   2.3582  277.907   2.5022 0.1384888 3.438292 
1 1 1    3   18    6 o  155.601   1.4980  242.158   4.6609  242.882   6.5335  241.408   6.6510  155.838   2.0962  155.364   2.1405 0.4738464 2.995960 
1 1 1    3   18    7 o  117.147   1.4740  137.234   3.4532  138.859   4.9156  135.652   4.8522  117.832   2.0858  116.463   2.0832 1.368645 2.947942 
1 1 1    3   18    8 o  494.084   2.6264  2443.06   25.856  2430.76   38.209  2453.45   35.119  492.929   3.8757  495.240   3.5456 -2.311432 5.252845 
1 1 1    3   18    9 o  258.887   1.7902  669.235   9.0317  665.466   11.524  675.235   14.540  257.949   2.2339  259.826   2.7981 -1.876617 3.580450 
1 1 1    3   18   10 o  538.039   3.1289  2895.02   33.434  2908.04   50.401  2884.79   44.681  539.102   4.6746  536.976   4.1604 2.126221 6.257824 
1 1 1    3   18   11 o  219.784   1.7710  484.105   7.7356  492.258   10.420  474.095   11.546  221.852   2.3484  217.716   2.6516 4.135834 3.542041 
1 1 1    3   18   12 o  470.873   2.5170  2217.81   23.591  2215.86   31.840  2220.18   35.126  470.652   3.3826  471.095   3.7281 -0.4425354 5.033921 
1 1 1    3   18   13 o  362.983   1.9263  1317.46   13.981  1301.61   19.509  1334.20   20.045  360.739   2.7041  365.226   2.7442 -4.487549 3.852612 
1 1 1    3   18   14 o  367.416   2.3705  1349.88   17.285  1346.13   23.042  1354.71   26.140  366.840   3.1406  367.992   3.5517 -1.152069 4.741097 
1 1 1    3   18   15 o  210.829   1.7565  445.241   7.3689  451.470   9.9703  437.743   10.939  212.459   2.3464  209.200   2.6146 3.259384 3.513049 
1 1 1    3   18   16 o  214.420   1.7875  456.199   7.4454  474.997   12.176  444.972   9.4096  217.914   2.7938  210.925   2.2306 6.989120 3.574993 
1 1 1    3   18   17 o  271.049   1.7314  734.722   9.3742  737.268   13.610  732.424   12.930  271.494   2.5066  270.604   2.3891 0.8903198 3.462765 
1 1 1    3   18   18 o   56.726   2.4978   32.085   2.8273   35.296   4.1236   29.236   3.8840   59.395   3.4713   54.056   3.5926 5.339520 4.995631 
1 1 1    3   18   19 o  202.243   1.5450  409.649   6.2014  404.682   9.3376  413.569   8.2948  201.142   2.3211  203.345   2.0396 -2.202408 3.089928 
1 1 1    3   18   20 o  323.522   2.0640  1045.69   13.307  1030.97   18.015  1063.37   19.742  321.024   2.8059  326.019   3.0277 -4.994965 4.127948 
1 1 1    3   18   21 o  176.682   1.7402  313.304   6.1126  301.795   9.0605  322.919   8.2810  173.690   2.6082  179.673   2.3045 -5.983139 3.480441 
1 1 1    3   18   22 o  335.855   1.9323  1128.44   12.978  1134.61   18.468  1122.43   18.243  336.761   2.7420  334.949   2.7232 1.812775 3.864513 
1 1 1    3   18   23 o   55.777   2.1438   31.213   2.3849   32.695   3.3071   29.607   3.4426   57.162   2.8927   54.392   3.1646 2.769520 4.287520 
1 1 1    3   18   24 o  246.901   1.4325  609.801   7.0677  610.263   10.209  609.375   9.7946  246.989   2.0666  246.813   1.9842 0.1761322 2.864990 
1 1 1    3   18   25 o  316.944   1.8233  1005.18   11.558  1001.86   16.328  1008.52   16.362  316.420   2.5801  317.469   2.5770 -1.048950 3.646613 
1 1 1    3   18   26 o  113.950   1.3148  129.924   2.9958  132.606   4.2228  127.207   4.2506  115.134   1.8339  112.765   1.8847 2.369247 2.629675 
1 1 1    3   18   27 o   57.421   1.7429   32.977   2.0008   31.637   2.7963   34.382   2.8639   56.227   2.4866   58.616   2.4429 -2.388691 3.485865 
1 1 1    3   18   28 o  181.667   1.3044  330.130   4.7388  333.471   6.7598  326.902   6.6451  182.570   1.8513  180.764   1.8381 1.806671 2.608781 
1 1 1    3   18   29 o  217.917   1.3521  475.047   5.8922  468.373   8.2604  481.960   8.4073  216.359   1.9090  219.475   1.9153 -3.115219 2.704175 
1 1 1    3   18   30 o   60.241   1.3241   36.279   1.5947   37.563   2.2944   35.080   2.2180   61.270   1.8724   59.211   1.8729 2.058971 2.648301 
1 1 1    3   18   31 o   63.949   1.1745   40.869   1.5003   41.794   2.1874   40.048   2.0616   64.631   1.6923   63.267   1.6292 1.363289 2.349085 
1 1 1    3   18   32 o   49.864   1.3722   24.826   1.3640   25.584   2.0244   24.196   1.8458   50.558   2.0021   49.170   1.8769 1.387764 2.744325 
1 1 1    3   18   33 o  170.069   1.1052  289.408   3.7592  287.629   5.2945  291.216   5.3385  169.542   1.5614  170.596   1.5647 -1.053436 2.210459 
1 1 1    3   18   34 o  134.372   1.0107  180.076   2.7000  185.857   4.0729  175.544   3.6062  136.286   1.4943  132.458   1.3613 3.828033 2.021354 
1 1 1    3   18   35 o   81.905   0.8805   67.113   1.4423   66.667   2.0282   67.568   2.0516   81.630   1.2423   82.180   1.2482 -0.5495300 1.761065 
1 1 1    3   18   36 o   64.056   0.9741   41.011   1.2468   38.628   1.7337   43.563   1.7942   62.131   1.3952   65.981   1.3596 -3.850136 1.948144 
1 1 1    3   18   37 o   86.493   0.8927   74.827   1.5370   74.535   2.0740   75.183   2.2893   86.309   1.2015   86.678   1.3205 -0.3696442 1.785342 
1 1 1    3   18   38 f  145.067   0.9496  210.587   2.7538  209.834   3.8324  211.390   3.9597  144.801   1.3233  145.334   1.3623 -0.5328217 1.899226 
1 1 1    3   18   39 o  117.411   0.8487  137.960   1.9926  138.840   2.8019  137.059   2.8344  117.791   1.1893  117.031   1.2110 0.7595291 1.697344 
1 1 1    3   18   40 o   41.445   0.9849   17.197   0.8162   17.082   1.1628   17.308   1.1460   41.309   1.4074   41.582   1.3780 -0.2733078 1.969702 
1 1 1    3   18   41 o   43.012   0.9110   18.567   0.7815   19.404   1.0818   17.655   1.1301   44.029   1.2285   41.994   1.3456 2.034946 1.821994 
1 1 1    3   18   42 o   89.732   0.6927   80.564   1.2430   80.205   1.7413   80.936   1.7749   89.529   0.9725   89.935   0.9867 -0.4061813 1.385437 
1 1 1    3   18   43 o   12.783   2.2923   1.7180   0.5905   1.4494   0.8495   1.9691   0.8214   11.851   3.4037   13.714   3.0715 -1.862579 4.584673 
1 1 1    3   18   44 o   52.838   0.6636   27.938   0.7013   27.622   0.9879   28.259   0.9957   52.537   0.9402   53.139   0.9369 -0.6026344 1.327299 
1 1 1    3   18   45 o   70.469   0.6196   49.698   0.8732   49.568   1.2416   49.826   1.2283   70.377   0.8821   70.561   0.8704 -0.1837845 1.239219 
1 1 1    3   18   46 o   35.870   0.7580   12.840   0.5239   13.045   0.8693   12.723   0.6565   36.088   1.2044   35.652   0.9207 0.4361076 1.515985 
1 1 1    3   18   47 o   30.630   0.6761   9.4262   0.4124   8.9431   0.6019   9.8536   0.5662   29.886   1.0070   31.374   0.9024 -1.488485 1.352209 
1 1 1    3   18   48 o   10.378   1.8909   1.0962   0.3947   0.8751   0.5183   1.4015   0.6089   9.2078   2.6632   11.548   2.6850 -2.340476 3.781744 
1 1 1    3   18   49 o   32.806   0.6405   10.711   0.4166   10.301   0.5496   11.265   0.6389   32.075   0.8568   33.538   0.9525 -1.462299 1.281097 
1 1 1    3   18   50 o   39.857   0.7200   15.895   0.5704   16.134   0.8586   15.705   0.7632   40.121   1.0700   39.593   0.9638 0.5277061 1.440046 
1 1 1    3   18   51 o   23.172   1.1034   5.3274   0.4958   5.7028   0.8192   5.1104   0.6227   23.792   1.7216   22.552   1.3807 1.239542 2.206821 
1 1 1    3   18   52 o   21.380   0.9579   4.5734   0.4068   4.7837   0.6176   4.4122   0.5408   21.807   1.4159   20.954   1.2904 0.8534260 1.915749 
1 1 1    3   18   53 o   56.458   0.5091   31.914   0.5731   32.157   0.8459   31.708   0.7791   56.653   0.7466   56.264   0.6924 0.3891678 1.018229 
1 1 1    3   18   54 o   33.959   0.5315   11.554   0.3608   11.758   0.5210   11.366   0.5000   34.246   0.7607   33.672   0.7425 0.5738068 1.063007 
1 1 1    3   18   55 o   9.8239   1.4585   1.0264   0.2778   1.1740   0.3920   0.8774   0.3938   10.574   1.9250   9.0739   2.1917 1.500020 2.917007 
1 1 1    3   18   56 o   41.934   0.3920   17.621   0.3287   17.636   0.4606   17.606   0.4693   41.953   0.5489   41.916   0.5599 0.3686523E-01 0.7840772 
1 1 1    3   18   57 o   17.369   0.5518   3.0328   0.1900   3.0418   0.2525   3.0212   0.2883   17.404   0.7254   17.333   0.8317 0.7058907E-01 1.103615 
1 1 1    3   18   58 o   23.413   0.3349   5.5714   0.1458   5.7123   0.1775   5.2791   0.2557   23.885   0.3715   22.942   0.5572 0.9426746 0.6697061 
1 1 1    3   18   59 o   31.985   0.2189   10.240   0.1385   10.225   0.1826   10.260   0.2124   31.960   0.2856   32.010   0.3318 -0.4942894E-01 0.4377756 
1 1 1    3   18   60 o   11.688   0.4095   1.5441   0.0708   1.6462   0.0789   1.1232   0.1602   12.821   0.3077   10.554   0.7590 2.267503 0.8190002 
1 1 1    3   18   61 o   7.7127   1.1937   0.9965   0.0511   1.0075   0.0513  -0.0343   0.4951   10.032   0.2558   5.3938   2.3736 4.637931 2.387394 
1 1 1    3   18   62 f   10.015   1.2146   1.0909   0.2324   1.1390   0.3045   1.0237   0.3597   10.435   1.4588   9.5938   1.9423 0.8415642 2.429128 
1 1 1    3   18   63 o   10.022   1.2255   1.1184   0.2274   1.1508   0.2840   1.0605   0.3796   10.451   1.3588   9.5924   2.0399 0.8590698 2.451050 
1 1 1    3   18   64 o   4.9891   1.4136   0.1478   0.2064   0.0397   0.2523   0.3664   0.3588   4.0619   1.7397   5.9162   2.2287 -1.854214 2.827283 
1 1 1    3   18   65 o   7.6149   1.1396   0.6725   0.1679   0.7394   0.2282   0.5937   0.2478   8.1268   1.4567   7.1030   1.7528 1.023792 2.279109 
1 1 1    3   18   66 o   4.2075   1.1647   0.1572   0.1430   0.1808   0.1982   0.1317   0.2064   4.3242   1.6484   4.0909   1.6457 0.2333508 2.329306 
1 1 1    3   18   67 o   15.274   0.4303   2.3901   0.1312   2.4154   0.1811   2.3621   0.1904   15.370   0.5893   15.178   0.6271 0.1926422 0.8605037 
1 1 1    3   18   68 o   4.6750   1.0665   0.2638   0.1133   0.2643   0.1577   0.2633   0.1630   4.6808   1.4947   4.6692   1.5218 0.1158714E-01 2.133076 
1 1 1    3   18   69 o   13.236   0.4207   1.8040   0.1053   1.7742   0.1292   1.8631   0.1820   13.151   0.4911   13.321   0.6831 -0.1696138 0.8413350 
1 1 1    3   18   70 o   7.8761   0.6236   0.6746   0.0977   0.7762   0.1454   0.5908   0.1320   8.4277   0.8624   7.3244   0.9010 1.103297 1.247180 
1 1 1    3   18   71 o   4.5172   0.9207   0.2612   0.0905   0.3134   0.1215   0.1960   0.1356   5.0689   1.2129   3.9654   1.3855 1.103510 1.841384 
1 1 1    3   18   72 o   6.6292   0.5977   0.4855   0.0777   0.5556   0.1066   0.4059   0.1136   7.2119   0.7391   6.0466   0.9396 1.165326 1.195461 
1 1 1    3   18   73 o   2.8806   0.8078   0.0694   0.0704   0.0372   0.0990   0.1022   0.1000   2.6309   1.1066   3.1303   1.1771 -0.4993751 1.615632 
1 1 1    3   18   74 f   3.3517   0.7526   0.1205   0.0625   0.2030   0.0895   0.0421   0.0874   4.1409   1.0728   2.5625   1.0560 1.578429 1.505296 
1 1 1    3   18   75 o   4.8246   0.5647   0.2536   0.0534   0.2700   0.0770   0.2385   0.0740   5.0146   0.7677   4.6347   0.8284 0.3799887 1.129387 
1 1 1    3   18   76 o   2.3608   0.6795   0.0356   0.0505   0.0466   0.0726   0.0252   0.0702   2.4642   0.9818   2.2575   0.9397 0.2067599 1.359033 
1 1 1    3   18   77 o   2.8212   0.6579   0.0870   0.0430   0.0925   0.0630   0.0821   0.0588   2.8925   0.9465   2.7499   0.9142 0.1426513 1.315881 
1 1 1    3   19    0 o   37.439   3.8750   14.579   3.9480   14.579   3.9480   14.579   3.9480   37.439   5.4800   37.439   5.4800 0.000000 0.000000 
1 1 1    3   19    1 o  281.649   1.9282  793.287   10.845  791.004   14.920  795.844   15.791  281.221   2.6527  282.077   2.7991 -0.8559570 3.856396 
1 1 1    3   19    2 o  302.736   1.8080  916.559   10.935  914.540   15.113  918.776   15.842  302.388   2.4990  303.085   2.6135 -0.6970520 3.615971 
1 1 1    3   19    3 o  437.742   2.2550  1916.22   19.738  1893.67   27.577  1939.91   28.264  435.103   3.1690  440.381   3.2091 -5.278717 4.510089 
1 1 1    3   19    4 o  439.004   2.2569  1926.75   19.806  1959.97   28.537  1895.88   27.512  442.651   3.2235  435.357   3.1597 7.294739 4.513802 
1 1 1    3   19    5 o  359.722   2.1405  1294.18   15.376  1296.99   22.388  1291.67   21.154  360.089   3.1086  359.354   2.9433 0.7348328 4.280974 
1 1 1    3   19    6 f  341.328   1.9589  1165.54   13.366  1157.50   19.172  1173.13   18.643  340.182   2.8180  342.474   2.7218 -2.292358 3.917778 
1 1 1    3   19    7 o  363.739   1.9381  1322.76   14.094  1343.50   20.269  1303.34   19.611  366.497   2.7653  360.980   2.7163 5.516693 3.876228 
1 1 1    3   19    8 o  189.909   1.5409  360.372   5.8174  357.731   7.7963  363.690   8.7381  189.126   2.0611  190.692   2.2911 -1.565659 3.081820 
1 1 1    3   19    9 o  278.292   1.7405  774.453   9.6866  786.789   13.812  762.515   13.588  280.472   2.4624  276.111   2.4606 4.360413 3.481064 
1 1 1    3   19   10 o  260.587   1.6806  678.551   8.7038  673.675   11.653  684.701   13.089  259.532   2.2451  261.642   2.5014 -2.110199 3.361167 
1 1 1    3   19   11 o  136.154   1.7546  185.308   4.7683  183.781   6.5256  187.058   6.9846  135.553   2.4070  136.754   2.5537 -1.201538 3.509294 
1 1 1    3   19   12 o  363.691   2.1600  1323.45   15.706  1336.22   21.977  1310.11   22.454  365.487   3.0065  361.895   3.1022 3.592102 4.320072 
1 1 1    3   19   13 o  157.957   1.5619  250.032   4.9141  255.404   6.6954  243.760   7.2352  159.801   2.0949  156.113   2.3173 3.687881 3.123877 
1 1 1    3   19   14 o  392.282   2.2356  1539.44   17.539  1542.14   24.890  1536.78   24.719  392.623   3.1697  391.941   3.1535 0.6819153 4.471180 
1 1 1    3   19   15 o  427.131   2.2934  1825.21   19.591  1829.10   27.785  1821.37   27.628  427.583   3.2491  426.679   3.2376 0.9037170 4.586794 
1 1 1    3   19   16 o  529.464   2.9866  2805.74   31.581  2807.90   43.520  2803.35   45.898  529.691   4.1080  529.238   4.3363 0.4525146 5.973211 
1 1 1    3   19   17 o  242.988   1.9285  592.093   9.3400  611.481   12.822  570.177   13.632  247.241   2.5930  238.736   2.8551 8.504761 3.856905 
1 1 1    3   19   18 o  140.114   1.5913  196.061   4.3875  198.090   6.8642  194.660   5.7051  140.722   2.4389  139.505   2.0448 1.217148 3.182673 
1 1 1    3   19   19 o   75.338   1.8867   57.319   2.8125   52.123   4.1737   61.640   3.8065   72.179   2.8912   78.498   2.4246 -6.319054 3.773332 
1 1 1    3   19   20 o   44.063   2.6483   19.427   2.3231   22.026   3.3440   17.004   3.2295   46.912   3.5642   41.214   3.9180 5.697708 5.296601 
1 1 1    3   19   21 o  180.328   1.4405  325.093   5.1935  333.524   7.4587  317.157   7.2358  182.596   2.0424  178.060   2.0319 4.536270 2.880935 
1 1 1    3   19   22 o  242.659   1.4422  588.984   6.9987  583.625   9.8218  594.512   9.9753  241.538   2.0332  243.780   2.0460 -2.241928 2.884411 
1 1 1    3   19   23 o  114.755   1.2370  131.346   2.8288  127.533   3.8180  135.987   4.2119  112.915   1.6907  116.595   1.8062 -3.679840 2.474034 
1 1 1    3   19   24 f  233.113   1.3818  543.631   6.4423  541.761   9.0983  545.510   9.1234  232.711   1.9548  233.515   1.9535 -0.8039246 2.763613 
1 1 1    3   19   25 o  275.851   1.6203  761.390   8.9393  757.539   12.621  765.267   12.663  275.151   2.2935  276.551   2.2895 -1.400177 3.240639 
1 1 1    3   19   26 o  242.337   1.5444  587.428   7.4826  595.362   10.749  579.969   10.423  243.922   2.2034  240.751   2.1646 3.171097 3.088731 
1 1 1    3   19   27 o  104.989   1.0520  110.249   2.2087  109.364   3.0960  111.167   3.1519  104.560   1.4805  105.418   1.4950 -0.8580475 2.103978 
1 1 1    3   19   28 o  245.639   1.3889  603.774   6.8231  604.660   9.6335  602.881   9.6653  245.821   1.9595  245.458   1.9688 0.3625183 2.777728 
1 1 1    3   19   29 o  137.824   1.2969  190.143   3.5502  189.463   5.3393  190.682   4.7531  137.598   1.9402  138.050   1.7215 -0.4518890 2.593818 
1 1 1    3   19   30 o  231.632   1.3873  536.979   6.4268  537.401   9.0525  536.549   9.1256  231.725   1.9533  231.539   1.9706 0.1855011 2.774672 
1 1 1    3   19   31 o   78.658   1.2610   61.921   1.9835   62.918   2.8095   60.931   2.8009   79.290   1.7717   78.027   1.7948 1.263474 2.521918 
1 1 1    3   19   32 o  102.156   1.0232  104.157   2.0845  107.685   3.0872  101.201   2.8259  103.740   1.4880  100.571   1.4049 3.168411 2.046438 
1 1 1    3   19   33 o   47.248   1.2494   22.349   1.1800   22.463   1.6449   22.227   1.6938   47.374   1.7361   47.123   1.7972 0.2512207 2.498766 
1 1 1    3   19   34 o   79.298   1.1543   62.941   1.8275   63.017   2.5137   62.855   2.6618   79.351   1.5839   79.244   1.6795 0.1062012 2.308533 
1 1 1    3   19   35 o  146.998   0.9664  215.885   2.8346  221.135   4.1722  211.385   3.8631  148.652   1.4034  145.343   1.3290 3.308487 1.932750 
1 1 1    3   19   36 o   43.902   1.1163   19.318   0.9781   18.888   1.4211   19.704   1.3482   43.436   1.6359   44.368   1.5193 -0.9319267 2.232599 
1 1 1    3   19   37 o   54.707   1.0300   29.896   1.1252   31.021   1.6476   28.912   1.5404   55.669   1.4798   53.745   1.4330 1.924591 2.059975 
1 1 1    3   19   38 o  113.390   0.7900  128.653   1.7916  128.462   2.5356  128.844   2.5317  113.306   1.1189  113.475   1.1155 -0.1686172 1.579996 
1 1 1    3   19   39 o   88.073   0.7324   77.615   1.2897   77.595   1.8483   77.634   1.8004   88.061   1.0495   88.085   1.0220 -0.2400970E-01 1.464856 
1 1 1    3   19   40 o   51.678   0.7933   26.694   0.8187   27.305   1.1959   26.155   1.1231   52.233   1.1448   51.123   1.0985 1.109627 1.586553 
1 1 1    3   19   41 o   34.834   1.0289   12.094   0.7148   12.933   1.0602   11.395   0.9680   35.936   1.4751   33.732   1.4348 2.203617 2.057793 
1 1 1    3   19   42 o   43.171   0.8342   18.647   0.7190   18.833   1.0499   18.482   0.9868   43.373   1.2103   42.969   1.1482 0.4041824 1.668319 
1 1 1    3   19   43 o   56.669   0.6860   32.156   0.7771   31.105   1.1025   33.194   1.0955   55.747   0.9888   57.591   0.9511 -1.843842 1.372014 
1 1 1    3   19   44 o   45.991   0.7031   21.134   0.6461   22.022   0.9406   20.341   0.8890   46.903   1.0027   45.079   0.9861 1.824604 1.406283 
1 1 1    3   19   45 o   93.887   0.6711   88.238   1.2601   88.220   1.7697   88.257   1.7945   93.878   0.9426   93.896   0.9556 -0.1819611E-01 1.342234 
1 1 1    3   19   46 o   33.643   0.8840   11.205   0.5701   10.881   0.7065   11.812   0.9653   32.961   1.0717   34.325   1.4062 -1.363560 1.768005 
1 1 1    3   19   47 o   15.229   1.3935   2.3265   0.4238   2.4830   0.6182   2.1878   0.5822   15.711   1.9675   14.747   1.9738 0.9635773 2.786955 
1 1 1    3   19   48 o   35.833   0.7386   13.145   0.5047   13.890   0.6359   11.877   0.8299   37.246   0.8536   34.419   1.2056 2.827007 1.477211 
1 1 1    3   19   49 o   27.094   0.7437   7.1734   0.3882   6.7148   0.4810   8.0301   0.6575   25.890   0.9289   28.299   1.1617 -2.408411 1.487428 
1 1 1    3   19   50 o   38.395   0.4979   14.905   0.3659   15.280   0.4587   14.250   0.6068   39.072   0.5870   37.719   0.8044 1.353172 0.9957426 
1 1 1    3   19   51 o   27.566   0.8682   7.5155   0.4741   8.4815   0.7353   6.8284   0.6202   29.054   1.2654   26.077   1.1891 2.977478 1.736475 
1 1 1    3   19   52 o   45.471   0.6056   20.722   0.5506   20.961   0.7891   20.496   0.7686   45.725   0.8628   45.217   0.8499 0.5086327 1.211131 
1 1 1    3   19   53 o   26.755   0.9255   7.2678   0.4721   7.4004   0.5883   7.0278   0.7915   27.133   1.0841   26.378   1.5003 0.7547970 1.851001 
1 1 1    3   19   54 f   35.646   0.5495   12.654   0.3853   13.250   0.6082   12.254   0.4980   36.334   0.8369   34.958   0.7123 1.375282 1.098981 
1 1 1    3   19   55 o   30.449   0.5417   9.2832   0.3278   9.5137   0.4949   9.1031   0.4374   30.779   0.8039   30.119   0.7262 0.6597176 1.083358 
1 1 1    3   19   56 f   43.407   0.4358   18.903   0.3782   18.403   0.5358   19.400   0.5339   42.832   0.6254   43.981   0.6070 -1.149185 0.8715379 
1 1 1    3   19   57 o   8.0644   1.3753   0.7000   0.2194   0.6772   0.3160   0.7212   0.3049   7.9297   1.9930   8.1991   1.8958 -0.2693992 2.750616 
1 1 1    3   19   58 o   41.494   0.3393   17.250   0.2797   17.395   0.4217   17.136   0.3737   41.643   0.5063   41.344   0.4519 0.2989998 0.6786702 
1 1 1    3   19   59 o   33.693   0.2268   11.389   0.1511   11.508   0.1998   11.230   0.2310   33.902   0.2946   33.483   0.3449 0.4183578 0.4536234 
1 1 1    3   19   60 o   12.962   0.3550   1.5846   0.0734   1.5220   0.0813   1.8619   0.1710   12.325   0.3296   13.598   0.6288 -1.272965 0.7099931 
1 1 1    3   19   61 o   5.8068   1.1769   0.3569   0.1343   0.3779   0.2521   0.3486   0.1587   5.9348   1.8894   5.6788   1.4036 0.2559299 2.353711 
1 1 1    3   19   62 o   19.688   0.2763   3.7989   0.0689   4.0155   0.2075   3.7720   0.0730   19.964   0.5196   19.412   0.1881 0.5519333 0.5526119 
1 1 1    3   19   63 o   14.545   0.6448   2.1890   0.1860   2.3101   0.2523   2.0447   0.2754   15.019   0.8399   14.071   0.9785 0.9482508 1.289519 
1 1 1    3   19   64 o   12.455   0.7067   1.6088   0.1713   1.5782   0.2179   1.6584   0.2774   12.358   0.8816   12.553   1.1048 -0.1951427 1.413415 
1 1 1    3   19   65 o   3.7697   1.1223   0.0494   0.1471  -0.0391   0.2031   0.1471   0.2134   3.3213   1.4856   4.2181   1.6827 -0.8968313 2.244634 
1 1 1    3   19   66 o   4.2740   1.1358   0.1838   0.1323   0.1464   0.1822   0.2256   0.1924   4.0114   1.5681   4.5365   1.6435 -0.5250649 2.271554 
1 1 1    3   19   67 o   3.8728   1.0675   0.1402   0.1198   0.1033   0.1651   0.1812   0.1742   3.6159   1.4648   4.1297   1.5533 -0.5137587 2.135087 
1 1 1    3   19   68 o   3.0445   0.9416   0.0219   0.1091   0.0360   0.1527   0.0072   0.1560   3.0991   1.3408   2.9899   1.3223 0.1091607 1.883124 
1 1 1    3   19   69 o   15.356   0.3271   2.4177   0.0983   2.4048   0.1264   2.4373   0.1562   15.346   0.4120   15.366   0.5083 -0.2058411E-01 0.6542866 
1 1 1    3   19   70 o   16.191   0.3272   2.6266   0.0918   2.5630   0.1056   2.8240   0.1859   15.900   0.3320   16.481   0.5639 -0.5807676 0.6544053 
1 1 1    3   19   71 o   4.0566   0.9140   0.2028   0.0831   0.1864   0.1115   0.2232   0.1245   3.9020   1.2582   4.2111   1.3262 -0.3090184 1.828064 
1 1 1    3   19   72 o   2.9810   0.8325   0.0804   0.0738   0.0626   0.1044   0.0981   0.1044   2.8480   1.1608   3.1140   1.1935 -0.2659862 1.664914 
1 1 1    3   19   73 o   2.4736   0.7514   0.0194   0.0669   0.0210   0.0941   0.0179   0.0952   2.4780   1.0617   2.4692   1.0634 0.8720636E-02 1.502716 
1 1 1    3   19   74 o   2.5385   0.7347   0.0409   0.0600   0.0173   0.0850   0.0642   0.0846   2.3605   1.0102   2.7164   1.0672 -0.3558939 1.469499 
1 1 1    3   19   75 o   2.3830   0.6857   0.0327   0.0525   0.0627   0.0751   0.0041   0.0733   2.6316   1.0112   2.1344   0.9264 0.4971790 1.371417 
1 1 1    3   19   76 o   4.1284   0.5533   0.1878   0.0440   0.2012   0.0637   0.1756   0.0608   4.2755   0.7736   3.9813   0.7912 0.2942564 1.106531 
1 1 1    3   20    0 o  554.387   2.7799  3074.67   43.585  3074.67   43.585  3074.67   43.585  554.387   3.9314  554.387   3.9314 0.000000 0.000000 
1 1 1    3   20    1 o  325.728   1.8235  1060.93   11.867  1055.31   16.389  1067.13   17.204  324.822   2.5228  326.633   2.6336 -1.810577 3.646927 
1 1 1    3   20    2 o  187.461   1.5016  351.603   5.6252  355.085   7.8192  347.868   8.0987  188.424   2.0749  186.498   2.1712 1.925690 3.003249 
1 1 1    3   20    3 o  458.711   2.5038  2104.92   22.950  2102.58   31.786  2107.47   33.172  458.449   3.4666  458.973   3.6137 -0.5245667 5.007635 
1 1 1    3   20    4 o  505.510   2.6668  2556.38   26.959  2572.37   38.439  2540.90   37.821  507.065   3.7904  503.956   3.7524 3.108826 5.333608 
1 1 1    3   20    5 o  190.111   1.4820  361.349   5.6337  367.211   8.0750  355.789   7.8637  191.613   2.1071  188.610   2.0846 3.003189 2.964051 
1 1 1    3   20    6 o  125.366   1.5704  157.256   3.9355  154.749   5.6265  159.658   5.5067  124.387   2.2617  126.345   2.1792 -1.958237 3.140731 
1 1 1    3   20    7 o  378.585   2.4758  1428.81   18.457  1462.47   28.895  1405.61   23.990  382.324   3.7788  374.845   3.1999 7.478882 4.951667 
1 1 1    3   20    8 o  213.337   1.6791  455.156   7.1350  455.947   10.584  454.499   9.6598  213.505   2.4787  213.169   2.2658 0.3352814 3.358232 
1 1 1    3   20    9 o  472.957   2.9669  2238.38   27.814  2238.76   42.257  2238.09   36.945  472.971   4.4672  472.944   3.9058 0.2694702E-01 5.933894 
1 1 1    3   20   10 o  199.884   1.9050  398.967   7.4691  403.149   11.805  396.176   9.6452  200.750   2.9402  199.018   2.4232 1.732574 3.810075 
1 1 1    3   20   11 o  390.524   2.3506  1525.70   18.358  1514.63   25.802  1537.05   26.126  389.090   3.3156  391.957   3.3327 -2.867737 4.701129 
1 1 1    3   20   12 o  162.048   1.6278  263.038   5.2602  268.115   7.2100  257.259   7.6914  163.724   2.2019  160.372   2.3980 3.352020 3.255545 
1 1 1    3   20   13 o  481.384   2.8107  2316.24   27.031  2262.08   37.210  2376.77   39.334  475.438   3.9132  487.330   4.0357 -11.89249 5.621395 
1 1 1    3   20   14 o  191.724   1.6070  367.484   6.1553  371.657   8.9393  363.722   8.4882  192.758   2.3188  190.691   2.2256 2.066772 3.214067 
1 1 1    3   20   15 o  269.887   1.6747  728.448   9.0375  736.007   12.941  721.253   12.626  271.253   2.3855  268.521   2.3511 2.731293 3.349341 
1 1 1    3   20   16 o  188.544   2.0340  353.019   7.4207  365.977   12.246  345.500   9.3287  191.247   3.2015  185.841   2.5099 5.405685 4.068058 
1 1 1    3   20   17 o  306.867   1.7039  941.043   10.432  928.466   14.217  955.712   15.354  304.652   2.3333  309.082   2.4838 -4.430328 3.407841 
1 1 1    3   20   18 o  382.010   2.0570  1460.03   15.712  1449.50   21.967  1471.06   22.484  380.602   2.8858  383.417   2.9320 -2.815338 4.113934 
1 1 1    3   20   19 o  443.664   2.4641  1970.19   21.761  1973.23   32.401  1967.69   29.371  443.953   3.6492  443.374   3.3123 0.5790405 4.928229 
1 1 1    3   20   20 f  198.956   1.3531  395.824   5.3797  392.379   7.4461  399.585   7.7810  198.052   1.8798  199.860   1.9466 -1.808029 2.706121 
1 1 1    3   20   21 o  206.166   1.3713  425.246   5.6523  426.715   7.8929  423.700   8.0983  206.533   1.9108  205.800   1.9675 0.7330475 2.742686 
1 1 1    3   20   22 o  198.812   1.3297  395.280   5.2861  406.776   7.5476  384.212   7.4057  201.649   1.8715  195.976   1.8894 5.673187 2.659400 
1 1 1    3   20   23 o   64.809   1.5204   42.058   1.9691   40.637   2.8062   43.436   2.7638   63.729   2.2016   65.889   2.0973 -2.159569 3.040721 
1 1 1    3   20   24 o  108.517   1.4806  117.726   3.1727  117.183   4.1641  118.478   4.8987  108.224   1.9238  108.810   2.2510 -0.5865555 2.961101 
1 1 1    3   20   25 o  172.563   1.2175  298.019   4.1948  299.805   5.7774  296.028   6.1004  173.112   1.6687  172.014   1.7732 1.098618 2.434921 
1 1 1    3   20   26 o  218.627   1.3764  478.509   6.0148  469.576   8.6015  487.056   8.4141  216.626   1.9853  220.627   1.9068 -4.000809 2.752740 
1 1 1    3   20   27 o   85.558   1.0566   73.223   1.8077   71.388   2.5430   75.099   2.5701   84.474   1.5052   86.642   1.4831 -2.168243 2.113142 
1 1 1    3   20   28 o   38.814   1.6945   15.116   1.3113   14.608   1.9128   15.566   1.8011   38.196   2.5040   39.432   2.2838 -1.235958 3.389039 
1 1 1    3   20   29 o  187.999   1.1346  353.657   4.2661  352.061   6.0300  355.256   6.0365  187.574   1.6074  188.424   1.6018 -0.8496246 2.269247 
1 1 1    3   20   30 o   42.427   1.4105   18.059   1.1924   17.504   1.7479   18.543   1.6308   41.813   2.0901   43.041   1.8945 -1.227734 2.820922 
1 1 1    3   20   31 o   97.389   0.8979   94.927   1.7481   93.554   2.5011   96.240   2.4444   96.699   1.2932   98.079   1.2461 -1.380074 1.795893 
1 1 1    3   20   32 o   57.024   1.0494   32.576   1.1889   32.224   1.7822   32.858   1.5959   56.744   1.5704   57.304   1.3925 -0.5601997 2.098830 
1 1 1    3   20   33 o  140.523   1.0189  196.934   2.8486  203.988   4.2822  191.335   3.8152  142.768   1.4997  138.277   1.3796 4.490402 2.037706 
1 1 1    3   20   34 o   58.209   1.1590   33.907   1.3455   34.083   1.9804   33.756   1.8337   58.347   1.6971   58.071   1.5789 0.2762489 2.317958 
1 1 1    3   20   35 o   42.134   1.3343   17.788   1.1173   17.708   1.6745   17.852   1.5002   42.045   1.9913   42.223   1.7765 -0.1778870 2.668589 
1 1 1    3   20   36 o   36.052   1.2653   13.016   0.9110   12.999   1.2551   13.036   1.3245   36.028   1.7418   36.077   1.8357 -0.4867172E-01 2.530566 
1 1 1    3   20   37 o   73.178   0.8394   53.492   1.2240   54.690   1.8188   52.501   1.6549   73.923   1.2302   72.433   1.1424 1.490341 1.678783 
1 1 1    3   20   38 o   81.464   0.8260   66.552   1.3421   68.646   1.8497   64.224   1.9503   82.823   1.1167   80.105   1.2173 2.717468 1.651940 
1 1 1    3   20   39 o   60.197   0.7884   36.303   0.9442   35.885   1.4050   36.648   1.2750   59.877   1.1732   60.516   1.0535 -0.6388092 1.576793 
1 1 1    3   20   40 o   28.832   1.1774   8.2979   0.6766   8.6908   1.0080   7.9757   0.9128   29.449   1.7113   28.215   1.6176 1.234444 2.354834 
1 1 1    3   20   41 o   21.666   1.4496   4.7133   0.6252   4.6749   0.9284   4.7451   0.8456   21.581   2.1510   21.750   1.9439 -0.1689148 2.899295 
1 1 1    3   20   42 o   13.422   2.2035   1.8770   0.5793   2.0828   0.8600   1.7061   0.7837   14.093   3.1333   12.752   3.0989 1.340833 4.406952 
1 1 1    3   20   43 o   14.956   1.9541   2.4775   0.5502   1.3208   0.8110   3.4638   0.7488   11.341   3.3480   18.571   2.0160 -7.230826 3.908148 
1 1 1    3   20   44 f   49.962   0.6449   24.984   0.6435   25.042   0.9358   24.931   0.8863   50.017   0.9355   49.908   0.8879 0.1090622 1.289757 
1 1 1    3   20   45 o   75.706   0.5912   57.351   0.8949   58.047   1.2831   56.692   1.2488   76.153   0.8424   75.259   0.8297 0.8935013 1.182379 
1 1 1    3   20   46 o   22.934   0.9945   5.2865   0.4542   5.1601   0.6699   5.3939   0.6179   22.677   1.4771   23.192   1.3321 -0.5154285 1.989093 
1 1 1    3   20   47 o   94.984   0.6399   90.350   1.2155   91.483   1.7219   89.225   1.7160   95.578   0.9008   94.390   0.9090 1.188255 1.279706 
1 1 1    3   20   48 o   15.306   1.6710   2.5427   0.4136   2.1662   0.8332   2.6658   0.4765   14.322   3.0050   16.291   1.4624 -1.969290 3.341904 
1 1 1    3   20   49 o   15.528   1.2270   2.4228   0.3762   2.3861   0.4923   2.4742   0.5831   15.396   1.5989   15.659   1.8617 -0.2631893 2.454046 
1 1 1    3   20   50 f   23.668   0.7427   5.5501   0.3384   5.3712   0.4213   5.8751   0.5679   23.147   0.9101   24.189   1.1738 -1.041615 1.485303 
1 1 1    3   20   51 o   8.9553   1.9740   0.7720   0.3133   0.7733   0.3388   0.7645   0.8228   8.5652   2.0103   9.3454   3.3977 -0.7802286 3.947924 
1 1 1    3   20   52 o   42.132   0.7192   17.835   0.6060   17.601   0.8567   18.069   0.8572   41.855   1.0234   42.410   1.0106 -0.5556870 1.438305 
1 1 1    3   20   53 o   14.645   1.3657   2.2147   0.3879   2.0654   0.6178   2.3119   0.4983   14.195   2.1762   15.096   1.6506 -0.9017382 2.731374 
1 1 1    3   20   54 o   27.103   0.6239   7.3834   0.3382   7.3068   0.4778   7.4604   0.4788   26.962   0.8860   27.245   0.8787 -0.2830257 1.247832 
1 1 1    3   20   55 o   24.436   0.5759   5.9965   0.2808   6.0907   0.4130   5.9154   0.3829   24.611   0.8390   24.262   0.7891 0.3489876 1.151832 
1 1 1    3   20   56 o   13.801   0.8571   1.9454   0.2346   1.7705   0.3439   2.0978   0.3210   13.201   1.3024   14.400   1.1145 -1.198993 1.714150 
1 1 1    3   20   57 o   11.917   0.8608   1.4417   0.2048   1.5671   0.2972   1.3283   0.2826   12.413   1.1972   11.421   1.2371 0.9914722 1.721514 
1 1 1    3   20   58 o   16.026   0.5489   2.5952   0.1755   2.5128   0.2553   2.6690   0.2416   15.779   0.8089   16.274   0.7422 -0.4949446 1.097816 
1 1 1    3   20   59 f   26.110   0.2946   6.8201   0.1534   7.0636   0.2270   6.6154   0.2081   26.536   0.4278   25.684   0.4052 0.8516502 0.5892109 
1 1 1    3   20   60 o   18.812   0.4094   3.6384   0.1390   3.3859   0.2554   3.7445   0.1656   18.310   0.6975   19.315   0.4288 -1.004536 0.8187647 
1 1 1    3   20   61 o   19.002   0.3832   3.7989   0.0990   3.4223   0.2632   3.8610   0.1069   18.374   0.7163   19.630   0.2723 -1.256506 0.7663102 
1 1 1    3   20   62 o   4.5647   1.0498   0.2235   0.1241  -0.0193   0.2229   0.3327   0.1494   3.6346   1.5961   5.4948   1.3640 -1.860149 2.099561 
1 1 1    3   20   63 o   13.087   0.4243   1.8116   0.1059   1.4305   0.1657   2.0743   0.1376   11.840   0.6999   14.334   0.4800 -2.493520 0.8486708 
1 1 1    3   20   64 o   3.4533   1.0406   0.0334   0.1279   0.1027   0.1542  -0.1196   0.2291   3.6425   1.4376   3.2640   1.5049 0.3785338 2.081167 
1 1 1    3   20   65 o   4.9028   1.1641   0.2763   0.1357   0.2252   0.1875   0.3325   0.1967   4.5314   1.6245   5.2743   1.6679 -0.7429357 2.328276 
1 1 1    3   20   66 o   6.7073   0.9427   0.5217   0.1219   0.5529   0.1694   0.4882   0.1755   6.9670   1.2624   6.4475   1.4005 0.5195761 1.885487 
1 1 1    3   20   67 o   12.568   0.4325   1.6356   0.1086   1.6330   0.1509   1.6384   0.1565   12.565   0.6007   12.570   0.6223 -0.5412102E-02 0.8649017 
1 1 1    3   20   68 o   5.4351   0.9254   0.3679   0.0995   0.3396   0.1377   0.3987   0.1439   5.1991   1.3212   5.6710   1.2962 -0.4719615 1.850860 
1 1 1    3   20   69 o   3.2296   0.9246   0.0885   0.0956   0.0267   0.1387   0.1446   0.1320   2.8891   1.2639   3.5702   1.3499 -0.6810927 1.849261 
1 1 1    3   20   70 o   9.0168   0.4756   0.8608   0.0847   0.8448   0.1294   0.8728   0.1121   8.9032   0.7264   9.1304   0.6140 -0.2272434 0.9511712 
1 1 1    3   20   71 o   5.7097   0.7040   0.3821   0.0757   0.4936   0.1050   0.2613   0.1093   6.7762   0.7748   4.6432   1.1756 2.132957 1.408001 
1 1 1    3   20   72 o   3.0634   0.8159   0.0949   0.0687   0.1189   0.0973   0.0710   0.0971   3.2667   1.1703   2.8600   1.1370 0.4067593 1.631702 
1 1 1    3   20   73 o   6.7660   0.4627   0.4981   0.0599   0.6300   0.0826   0.3520   0.0870   7.8017   0.5294   5.7303   0.7590 2.071434 0.9253940 
1 1 1    3   20   74 o   2.7793   0.7094   0.0699   0.0549   0.0099   0.0783   0.1277   0.0769   2.2348   0.9634   3.3237   1.0414 -1.088939 1.418719 
1 1 1    3   20   75 o   2.3161   0.6689   0.0323   0.0495   0.0154   0.0713   0.0480   0.0687   2.1916   0.9312   2.4407   0.9605 -0.2490454 1.337820 
1 1 1    3   21    0 o  242.797   1.6987  589.751   11.663  589.751   11.663  589.751   11.663  242.797   2.4023  242.797   2.4023 0.000000 0.000000 
1 1 1    3   21    1 o  364.610   2.1121  1329.87   15.401  1326.37   21.647  1333.45   21.916  364.125   2.9725  365.094   3.0014 -0.9685974 4.224231 
1 1 1    3   21    2 o   95.328   2.4144   92.124   4.5424   79.869   6.6762  102.686   6.1982   89.342   3.7363  101.314   3.0589 -11.97143 4.828785 
1 1 1    3   21    3 o  244.850   1.9774  595.313   9.4949  621.627   15.127  578.206   12.197  249.275   3.0342  240.426   2.5365 8.849136 3.954769 
1 1 1    3   21    4 o  355.920   2.3928  1267.93   17.013  1256.49   24.593  1278.42   23.561  354.376   3.4699  357.464   3.2956 -3.088196 4.785510 
1 1 1    3   21    5 o  260.753   1.9323  680.921   10.065  701.589   14.036  659.044   14.441  264.833   2.6500  256.673   2.8131 8.160706 3.864664 
1 1 1    3   21    6 o  147.984   1.7605  218.271   5.1812  226.154   7.8082  212.070   6.9255  150.361   2.5965  145.607   2.3781 4.753723 3.520989 
1 1 1    3   21    7 o  151.080   1.6710  228.657   5.0390  234.840   6.9667  221.874   7.2971  153.226   2.2734  148.933   2.4498 4.293060 3.342090 
1 1 1    3   21    8 o  249.152   1.9396  620.301   9.5912  626.543   14.522  615.471   12.774  250.257   2.9014  248.047   2.5749 2.210205 3.879170 
1 1 1    3   21    9 o  209.629   1.7327  439.437   7.2542  442.141   10.558  437.020   9.9840  210.238   2.5110  209.020   2.3883 1.217865 3.465376 
1 1 1    3   21   10 o  138.935   1.8407  190.824   4.9216  185.048   6.1277  201.321   8.2610  136.014   2.2526  141.856   2.9118 -5.841812 3.681392 
1 1 1    3   21   11 o  106.511   1.5606  113.611   3.3191  120.737   4.6864  106.440   4.7013  109.866   2.1328  103.155   2.2788 6.711586 3.121155 
1 1 1    3   21   12 o  182.199   1.5493  332.450   5.6026  335.286   7.4922  328.852   8.4384  183.085   2.0461  181.313   2.3270 1.771927 3.098634 
1 1 1    3   21   13 o  371.671   2.1174  1382.22   15.739  1387.39   22.236  1377.04   22.282  372.368   2.9857  370.975   3.0031 1.392670 4.234780 
1 1 1    3   21   14 o  325.367   1.8959  1059.03   12.334  1052.77   17.221  1065.62   17.674  324.381   2.6544  326.352   2.7079 -1.970673 3.791895 
1 1 1    3   21   15 o  116.327   1.3620  135.353   3.1621  135.241   4.3340  135.481   4.6239  116.277   1.8636  116.378   1.9866 -0.1009293 2.723923 
1 1 1    3   21   16 o  281.141   1.6484  790.839   9.2680  780.098   13.118  801.545   13.096  279.233   2.3488  283.048   2.3135 -3.814545 3.296845 
1 1 1    3   21   17 o  153.630   1.2404  236.006   3.7983  235.067   5.1568  237.118   5.6156  153.298   1.6820  153.962   1.8237 -0.6638031 2.480892 
1 1 1    3   21   18 o  173.992   1.3904  303.557   4.7567  306.795   6.2024  298.933   7.4122  175.128   1.7708  172.857   2.1440 2.271133 2.780767 
1 1 1    3   21   19 o  206.620   1.2680  427.022   5.2390  424.932   7.3348  429.199   7.4858  206.104   1.7794  207.135   1.8070 -1.031235 2.536012 
1 1 1    3   21   20 o  168.857   1.1909  285.097   4.0205  289.460   5.7811  281.010   5.5951  170.107   1.6992  167.607   1.6691 2.500092 2.381884 
1 1 1    3   21   21 o   35.279   2.3569   12.464   1.6630   12.423   2.3523   12.505   2.3514   35.222   3.3393   35.337   3.3271 -0.1154366 4.713849 
1 1 1    3   21   22 o  295.063   1.7107  871.702   10.062  875.793   13.708  866.922   14.818  295.824   2.3169  294.302   2.5174 1.522369 3.421321 
1 1 1    3   21   23 o  117.050   1.1185  137.066   2.6151  136.963   3.7950  137.159   3.6087  117.007   1.6217  117.093   1.5409 -0.8599854E-01 2.237037 
1 1 1    3   21   24 o   93.353   1.0684   87.150   1.9941   88.252   2.8657   86.116   2.7765   93.924   1.5255   92.781   1.4963 1.142525 2.136827 
1 1 1    3   21   25 f  133.175   1.0211  177.173   2.7160  182.055   3.9643  172.854   3.7286  134.901   1.4694  131.449   1.4183 3.451370 2.042170 
1 1 1    3   21   26 o  148.517   1.1003  220.870   3.2624  217.404   4.7376  223.996   4.4990  147.406   1.6070  149.629   1.5034 -2.223190 2.200602 
1 1 1    3   21   27 o  284.719   1.5521  811.434   8.8368  802.697   12.363  820.561   12.636  283.154   2.1831  286.284   2.2068 -3.129883 3.104208 
1 1 1    3   21   28 o   98.071   0.9379   96.227   1.8390   96.126   2.6302   96.323   2.5724   98.020   1.3417   98.122   1.3108 -0.1016846 1.875706 
1 1 1    3   21   29 o   37.022   1.5343   13.727   1.1346   13.694   1.6465   13.756   1.5656   36.979   2.2263   37.065   2.1119 -0.8633423E-01 3.068637 
1 1 1    3   21   30 o   56.551   1.0673   32.031   1.2047   31.541   1.7531   32.469   1.6581   56.140   1.5614   56.963   1.4554 -0.8230896 2.134537 
1 1 1    3   21   31 o   73.477   0.9154   54.097   1.3427   50.381   1.9027   57.784   1.8950   70.958   1.3407   75.995   1.2468 -5.037560 1.830829 
1 1 1    3   21   32 o   14.607   2.8937   2.2072   0.9171   1.3382   1.3369   2.9797   1.2605   12.333   4.3460   16.881   3.8219 -4.547565 5.787467 
1 1 1    3   21   33 o   34.507   1.4130   11.866   0.9653   12.348   1.4865   11.515   1.2694   35.107   2.1172   33.908   1.8718 1.198780 2.825918 
1 1 1    3   21   34 o  108.733   0.8242  118.150   1.7903  121.226   2.6090  115.413   2.4611  110.068   1.1852  107.398   1.1458 2.669281 1.648466 
1 1 1    3   21   35 o   89.868   0.8440   80.464   1.4942   82.838   2.3384   78.825   1.9425   90.978   1.2852   88.757   1.0943 2.221031 1.687906 
1 1 1    3   21   36 o   69.877   0.8756   48.792   1.2226   50.683   1.7764   47.089   1.6852   71.161   1.2481   68.593   1.2284 2.568329 1.751215 
1 1 1    3   21   37 f   51.008   0.9459   26.039   0.9648   26.768   1.3766   25.336   1.3526   51.709   1.3311   50.307   1.3443 1.402897 1.891872 
1 1 1    3   21   38 o   33.698   1.2291   11.376   0.8279   11.940   1.1810   10.831   1.1609   34.521   1.7105   32.876   1.7655 1.645138 2.458247 
1 1 1    3   21   39 o   41.501   0.9492   17.249   0.7878   17.497   1.1128   16.999   1.1153   41.801   1.3310   41.202   1.3535 0.5995102 1.898317 
1 1 1    3   21   40 o   49.105   0.7967   24.079   0.7806   24.972   1.1512   23.320   1.0621   49.944   1.1525   48.265   1.1002 1.678272 1.593319 
1 1 1    3   21   41 o   10.126   2.3980   0.8625   0.6048   1.5070   0.8908   0.3113   0.8238   12.075   3.4911   8.1767   3.2885 3.898774 4.796046 
1 1 1    3   21   42 o   51.635   0.6630   26.655   0.6835   27.219   1.0002   26.161   0.9362   52.146   0.9590   51.125   0.9156 1.021393 1.325919 
1 1 1    3   21   43 o   80.493   0.6037   64.845   0.9718   65.043   1.3860   64.654   1.3630   80.613   0.8597   80.373   0.8479 0.2400818 1.207460 
1 1 1    3   21   44 o   58.742   0.6008   34.588   0.7036   33.892   1.0308   35.196   0.9628   58.185   0.8858   59.299   0.8119 -1.113743 1.201540 
1 1 1    3   21   45 o   85.782   0.6072   73.596   1.0409   75.659   1.5073   71.716   1.4393   86.929   0.8670   84.635   0.8503 2.293320 1.214341 
1 1 1    3   21   46 o   92.326   0.6047   85.337   1.1164   86.253   1.5959   84.459   1.5623   92.810   0.8598   91.841   0.8506 0.9690247 1.209413 
1 1 1    3   21   47 f   94.022   0.6764   88.211   1.2396   90.206   2.0002   86.968   1.5795   94.861   1.0543   93.183   0.8475 1.677750 1.352711 
1 1 1    3   21   48 o   38.599   0.5573   14.959   0.4260   14.663   0.6460   15.187   0.5668   38.256   0.8444   38.943   0.7277 -0.6865082 1.114663 
1 1 1    3   21   49 o   30.025   0.6924   9.0661   0.4088   9.1800   0.5334   8.9039   0.6364   30.263   0.8813   29.788   1.0682 0.4749069 1.384801 
1 1 1    3   21   50 o   6.5744   1.8798   0.2180   0.3564   0.2392   0.4229   0.1661   0.6620   6.1257   2.3902   7.0232   2.9019 -0.8974204 3.759573 
1 1 1    3   21   51 o   13.306   1.0758   1.7636   0.2765   1.6939   0.3454   1.8877   0.4612   12.962   1.3325   13.650   1.6894 -0.6877785 2.151643 
1 1 1    3   21   52 o   33.888   0.4067   11.728   0.2597   12.214   0.3215   10.816   0.4405   34.929   0.4603   32.848   0.6706 2.080448 0.8133458 
1 1 1    3   21   53 o   23.896   0.7911   5.7802   0.3760   6.0183   0.5127   5.5031   0.5532   24.442   1.0489   23.349   1.1846 1.092997 1.582201 
1 1 1    3   21   54 o   25.721   0.6656   6.6404   0.3417   6.3451   0.4648   6.9877   0.5040   25.104   0.9257   26.338   0.9568 -1.234396 1.331276 
1 1 1    3   21   55 o   12.955   1.1115   1.7079   0.2869   1.5191   0.3912   1.9276   0.4221   12.178   1.6062   13.732   1.5370 -1.553870 2.223090 
1 1 1    3   21   56 o   21.981   0.5233   4.8363   0.2284   5.0789   0.3478   4.6525   0.3029   22.456   0.7744   21.506   0.7041 0.9499474 1.046691 
1 1 1    3   21   57 o   23.695   0.4479   5.6460   0.2106   5.6522   0.3188   5.6412   0.2804   23.698   0.6726   23.692   0.5918 0.6008148E-02 0.8958958 
1 1 1    3   21   58 o   13.895   0.6819   1.9691   0.1851   1.9232   0.2931   1.9996   0.2388   13.735   1.0669   14.054   0.8496 -0.3191166 1.363882 
1 1 1    3   21   59 o   5.5930   1.2337   0.3330   0.1651   0.1339   0.2562   0.4744   0.2159   4.6022   1.8409   6.5838   1.6429 -1.981593 2.467417 
1 1 1    3   21   60 o   6.6499   1.1406   0.5029   0.1499   0.4053   0.2361   0.5688   0.1940   6.0451   1.8111   7.2548   1.3870 -1.209676 2.281193 
1 1 1    3   21   61 o   6.7095   1.0672   0.5438   0.1343   0.3516   0.2458   0.6256   0.1603   5.6444   1.8690   7.7746   1.0309 -2.130147 2.134398 
1 1 1    3   21   62 o   2.9581   0.9507  -0.0738   0.1205  -0.0873   0.1916  -0.0649   0.1549   3.0913   1.4069   2.8249   1.2790 0.2664204 1.901326 
1 1 1    3   21   63 o   8.1987   0.7651   0.7060   0.1243   0.7530   0.1913   0.6717   0.1635   8.4088   1.1376   7.9886   1.0233 0.4202080 1.530111 
1 1 1    3   21   64 o   3.2082   0.9783   0.0191   0.1141   0.0297   0.1664   0.0097   0.1568   3.2955   1.4120   3.1210   1.3545 0.1744816 1.956663 
1 1 1    3   21   65 f   12.114   0.2033   1.5394   0.0469   1.2217   0.0739   1.7537   0.0607   11.010   0.3356   13.218   0.2296 -2.208718 0.4065772 
1 1 1    3   21   66 o   4.4611   1.0547   0.2345   0.1139   0.1545   0.1560   0.3259   0.1667   3.8268   1.4613   5.0954   1.5211 -1.268685 2.109303 
1 1 1    3   21   67 o   4.0923   1.0103   0.2096   0.1026   0.2394   0.1418   0.1768   0.1487   4.3316   1.4195   3.8531   1.4379 0.4784756 2.020553 
1 1 1    3   21   68 o   2.9978   0.9025   0.0516   0.0954   0.0792   0.1336   0.0228   0.1364   3.1424   1.3013   2.8533   1.2508 0.2890644 1.805009 
1 1 1    3   21   69 o   4.8537   0.8932   0.2903   0.0879   0.3374   0.1290   0.2494   0.1201   5.2382   1.2474   4.4691   1.2788 0.7690277 1.786453 
1 1 1    3   21   70 o   4.4641   0.8308   0.2421   0.0760   0.2854   0.1079   0.1993   0.1072   4.8934   1.1250   4.0347   1.2228 0.8587427 1.661544 
1 1 1    3   21   71 o   5.3574   0.6880   0.3204   0.0718   0.3799   0.1081   0.2735   0.0960   5.8605   0.9220   4.8544   1.0213 1.006116 1.375901 
1 1 1    3   21   72 o   2.7791   0.7714   0.0679   0.0628   0.0777   0.0892   0.0583   0.0884   2.8617   1.1016   2.6964   1.0801 0.1652608 1.542765 
1 1 1    3   21   73 o   5.1226   0.5704   0.2926   0.0554   0.3480   0.0763   0.2306   0.0807   5.7431   0.6641   4.5022   0.9277 1.240921 1.140879 
1 1 1    3   21   74 o   3.7072   0.6577   0.1574   0.0488   0.1767   0.0700   0.1391   0.0682   3.9392   0.9066   3.4753   0.9531 0.4639270 1.315404 
1 1 1    3   21   75 o   2.2698   0.6374   0.0268   0.0464  -0.0209   0.0662   0.0728   0.0651   1.8697   0.8419   2.6700   0.9574 -0.8002782 1.274872 
1 1 1    3   22    0 o  381.413   2.4506  1455.61   26.432  1455.61   26.432  1455.61   26.432  381.413   3.4656  381.413   3.4656 0.000000 0.000000 
1 1 1    3   22    1 o  152.732   1.6722  233.326   5.1061  232.739   7.1229  233.947   7.3234  152.535   2.3349  152.929   2.3944 -0.3943634 3.344330 
1 1 1    3   22    2 o  425.510   2.5233  1811.81   21.473  1803.25   30.215  1820.54   30.522  424.495   3.5589  426.524   3.5780 -2.028839 5.046560 
1 1 1    3   22    3 o  238.665   1.7473  569.672   8.3255  572.023   12.155  567.594   11.427  239.126   2.5415  238.203   2.3985 0.9226074 3.494624 
1 1 1    3   22    4 f  240.315   1.7776  577.729   8.5430  577.621   12.171  577.833   11.994  240.293   2.5325  240.338   2.4953 -0.4545593E-01 3.555285 
1 1 1    3   22    5 o  364.820   2.7594  1327.20   19.788  1305.98   25.616  1358.59   31.160  361.248   3.5455  368.393   4.2292 -7.145111 5.518741 
1 1 1    3   22    6 f  347.563   2.0726  1208.65   14.387  1208.54   20.908  1208.75   19.826  347.543   3.0080  347.583   2.8520 -0.3991699E-01 4.145143 
1 1 1    3   22    7 o  181.228   1.3833  328.497   5.0117  327.760   6.9851  329.278   7.1949  181.019   1.9294  181.437   1.9828 -0.4175110 2.766556 
1 1 1    3   22    8 o  153.538   1.5415  235.492   4.6975  233.249   6.2544  238.397   7.1152  152.703   2.0479  154.373   2.3046 -1.670059 3.082995 
1 1 1    3   22    9 o  185.714   1.5048  344.704   5.4911  343.377   7.1222  346.649   8.6221  185.279   1.9220  186.148   2.3159 -0.8692169 3.009592 
1 1 1    3   22   10 o   72.859   1.7475   53.157   2.5438   55.769   3.5877   50.516   3.6072   74.662   2.4026   71.056   2.5383 3.605606 3.495066 
1 1 1    3   22   11 o  194.028   1.4034  376.318   5.4211  373.739   7.3127  379.464   8.0773  193.294   1.8916  194.762   2.0736 -1.468918 2.806795 
1 1 1    3   22   12 o  143.515   1.2636  205.984   3.6260  204.357   5.0627  207.699   5.1959  142.933   1.7710  144.096   1.8029 -1.163254 2.527239 
1 1 1    3   22   13 o   99.865   1.3487   99.749   2.6931   99.157   3.7592  100.374   3.8600   99.560   1.8879  100.169   1.9267 -0.6083603 2.697491 
1 1 1    3   22   14 o  179.637   1.2614  322.674   4.5307  317.165   6.3264  328.475   6.4915  178.063   1.7764  181.210   1.7912 -3.146606 2.522705 
1 1 1    3   22   15 o  208.723   1.4774  435.852   6.1672  436.238   8.7065  435.464   8.7370  208.816   2.0847  208.631   2.0939 0.1856232 2.954733 
1 1 1    3   22   16 o  174.478   1.2193  304.433   4.2539  308.636   6.0930  300.436   5.9418  175.652   1.7344  173.303   1.7143 2.348434 2.438626 
1 1 1    3   22   17 o  134.056   1.1338  179.742   3.0386  180.527   4.3640  179.004   4.2336  134.340   1.6242  133.773   1.5824 0.5669250 2.267600 
1 1 1    3   22   18 o  254.811   1.4821  649.219   7.5175  654.076   11.207  645.247   10.136  255.670   2.1917  253.952   1.9957 1.718048 2.964155 
1 1 1    3   22   19 o   66.824   1.4374   44.322   1.9033   47.217   2.9323   42.215   2.5020   68.692   2.1344   64.956   1.9260 3.736320 2.874856 
1 1 1    3   22   20 o  103.301   1.1113  106.612   2.2866  105.256   3.0884  108.257   3.4017  102.577   1.5054  104.025   1.6350 -1.448418 2.222523 
1 1 1    3   22   21 o   12.535   3.5704   0.5353   1.4145   1.4169   1.9901  -0.3649   2.0110   13.938   5.2489   11.131   4.8415 2.806728 7.140768 
1 1 1    3   22   22 f  159.923   1.1046  254.638   3.5060  246.499   4.6456  265.408   5.3440  156.972   1.4797  162.874   1.6405 -5.902069 2.209296 
1 1 1    3   22   23 o  205.714   1.2901  422.922   5.2737  428.151   7.9429  418.799   7.0525  206.842   1.9200  204.586   1.7236 2.256851 2.580178 
1 1 1    3   22   24 o  113.235   1.0422  128.503   2.3429  126.424   3.5186  130.159   3.1402  112.407   1.5651  114.063   1.3765 -1.655327 2.084316 
1 1 1    3   22   25 o   77.386   1.0046   59.928   1.5543   58.118   2.1972   61.742   2.1989   76.215   1.4414   78.556   1.3996 -2.341400 2.009127 
1 1 1    3   22   26 o   51.363   1.2312   26.408   1.2646   25.991   1.7942   26.820   1.7826   50.960   1.7604   51.767   1.7217 -0.8068352 2.462396 
1 1 1    3   22   27 o   91.412   0.9372   83.465   1.7088   81.809   2.3221   85.420   2.5235   90.426   1.2840   92.398   1.3656 -1.971542 1.874422 
1 1 1    3   22   28 o   70.410   0.9551   49.586   1.3447   50.490   1.9260   48.726   1.8784   71.036   1.3557   69.784   1.3458 1.251358 1.910280 
1 1 1    3   22   29 o  122.308   0.8707  149.587   2.1288  152.173   3.0680  147.186   2.9561  123.326   1.2439  121.289   1.2186 2.036263 1.741347 
1 1 1    3   22   30 o  151.903   0.9279  230.898   2.8189  230.443   3.9916  231.350   3.9814  151.753   1.3152  152.052   1.3092 -0.2989044 1.855724 
1 1 1    3   22   31 o  100.173   0.8076  100.403   1.6180  100.125   2.2969  100.677   2.2796  100.035   1.1481  100.311   1.1363 -0.2759399 1.615288 
1 1 1    3   22   32 o   29.368   1.4957   8.6466   0.8756   8.5834   1.2890   8.7007   1.1932   29.266   2.2022   29.470   2.0245 -0.2043209 2.991333 
1 1 1    3   22   33 o   13.588   2.7691   1.8572   0.8101   2.4636   1.1827   1.3211   1.1120   15.341   3.8559   11.835   3.9755 3.505890 5.538277 
1 1 1    3   22   34 o  157.703   0.9122  248.902   2.8767  250.528   4.1033  247.329   4.0342  158.209   1.2968  157.197   1.2832 1.011795 1.824346 
1 1 1    3   22   35 o   98.287   0.7457   96.607   1.4651   98.414   2.1148   94.939   2.0316   99.170   1.0662   97.405   1.0429 1.765335 1.491458 
1 1 1    3   22   36 o   89.676   0.7691   80.436   1.3693   80.847   2.0678   80.114   1.8274   89.876   1.1504   89.476   1.0211 0.4001160 1.538210 
1 1 1    3   22   37 o   67.791   1.1097   46.038   1.5042   45.999   2.1458   46.076   2.1093   67.761   1.5834   67.820   1.5551 -0.5879211E-01 2.219299 
1 1 1    3   22   38 o   67.891   0.7091   46.137   0.9627   45.610   1.3701   46.651   1.3529   67.507   1.0148   68.274   0.9908 -0.7674408 1.418238 
1 1 1    3   22   39 o   59.816   0.8148   35.801   0.9705   35.598   1.3109   36.048   1.4438   59.631   1.0991   60.001   1.2031 -0.3692780 1.629613 
1 1 1    3   22   40 o   80.022   0.7021   64.068   1.1233   62.948   1.5640   65.262   1.6143   79.300   0.9861   80.743   0.9996 -1.443047 1.404179 
1 1 1    3   22   41 o   17.542   2.1085   3.2247   0.7081   3.8389   0.9780   2.5480   1.0266   19.523   2.5048   15.561   3.3925 3.961676 4.216990 
1 1 1    3   22   42 o   9.5487   2.3865   0.8054   0.5732   0.6118   0.8478   0.9685   0.7781   9.0750   3.4237   10.023   3.3255 -0.9475842 4.772912 
1 1 1    3   22   43 o   36.225   0.8362   13.085   0.6015   13.678   0.9148   12.633   0.7983   36.941   1.2382   35.509   1.1241 1.431957 1.672376 
1 1 1    3   22   44 o   36.957   0.7758   13.757   0.5689   13.048   0.8471   14.339   0.7677   36.080   1.1740   37.834   1.0146 -1.753883 1.551656 
1 1 1    3   22   45 o   43.441   0.6420   18.920   0.5530   18.751   0.8368   19.052   0.7367   43.263   0.9671   43.619   0.8445 -0.3551025 1.283916 
1 1 1    3   22   46 o   22.677   1.1861   5.0373   0.4762   5.4772   0.9386   4.8848   0.5525   23.293   2.0147   22.061   1.2523 1.232157 2.372202 
1 1 1    3   22   47 o   55.904   0.5111   31.297   0.5714   31.380   0.8139   31.216   0.8024   55.976   0.7270   55.831   0.7186 0.1453934 1.022208 
1 1 1    3   22   48 o   24.916   0.7055   6.2516   0.3483   6.0389   0.5251   6.4186   0.4653   24.531   1.0703   25.302   0.9195 -0.7713223 1.411084 
1 1 1    3   22   49 o   30.946   0.6947   9.6954   0.4029   9.8586   0.4928   9.3665   0.6997   31.362   0.7857   30.529   1.1460 0.8328533 1.389496 
1 1 1    3   22   50 o   33.376   0.5088   11.119   0.3337   10.917   0.4316   11.420   0.5262   33.007   0.6538   33.745   0.7797 -0.7382813 1.017548 
1 1 1    3   22   51 o   50.844   0.4458   25.854   0.4391   25.691   0.5550   26.125   0.7181   50.644   0.5479   51.043   0.7034 -0.3983116 0.8916090 
1 1 1    3   22   52 o   11.140   1.0136   1.2231   0.2215   1.0868   0.2819   1.4432   0.3583   10.359   1.3605   11.921   1.5028 -1.561784 2.027178 
1 1 1    3   22   53 o   13.979   0.6717   1.8937   0.1796   1.7308   0.2197   2.2217   0.3117   13.119   0.8374   14.839   1.0504 -1.720280 1.343392 
1 1 1    3   22   54 o   5.5254   1.5677   0.1691   0.2641   0.2224   0.3831   0.1208   0.3646   5.7699   2.2694   5.2810   2.1635 0.4889026 3.135458 
1 1 1    3   22   55 o   15.418   0.7872   2.4137   0.2406   2.4073   0.3651   2.4186   0.3198   15.384   1.1866   15.451   1.0349 -0.6703663E-01 1.574456 
1 1 1    3   22   56 o   6.2210   1.5430   0.3794   0.2382   0.4142   0.3271   0.3400   0.3474   6.3758   2.1563   6.0663   2.2077 0.3095284 3.086030 
1 1 1    3   22   57 o   17.002   0.6948   2.9397   0.2360   3.1240   0.3355   2.7593   0.3320   17.537   0.9566   16.468   1.0080 1.069599 1.389631 
1 1 1    3   22   58 o   22.832   0.4034   5.2474   0.1806   5.2491   0.2851   5.2462   0.2333   22.820   0.6247   22.844   0.5106 -0.2361298E-01 0.8068660 
1 1 1    3   22   59 o   14.115   0.5722   2.0776   0.1557   1.8046   0.2458   2.2607   0.2013   13.284   0.9254   14.946   0.6734 -1.662208 1.144443 
1 1 1    3   22   60 o   7.5269   0.9957   0.6212   0.1444   0.5552   0.2185   0.6724   0.1924   7.0418   1.5889   8.0119   1.2005 -0.9700537 1.991459 
1 1 1    3   22   61 o   17.209   0.3925   3.1457   0.1178   2.6887   0.2228   3.3231   0.1388   16.243   0.6859   18.176   0.3819 -1.932962 0.7850228 
1 1 1    3   22   62 o   4.8581   1.0180   0.2751   0.1122   0.1509   0.1789   0.3558   0.1441   4.0844   1.5634   5.6318   1.3043 -1.547421 2.036016 
1 1 1    3   22   63 o   8.6291   0.6143   0.7831   0.0957   0.7645   0.1769   0.7908   0.1138   8.4741   1.0440   8.7842   0.6476 -0.3100920 1.228533 
1 1 1    3   22   64 o   8.5954   0.5824   0.7613   0.0992   0.8740   0.1532   0.6796   0.1303   9.1280   0.8390   8.0628   0.8080 1.065148 1.164839 
1 1 1    3   22   65 o   13.988   0.1929   1.9776   0.0537   1.8630   0.0784   2.0792   0.0738   13.599   0.2881   14.377   0.2567 -0.7783060 0.3858757 
1 1 1    3   22   66 o   8.1754   0.6352   0.7310   0.1036   0.7297   0.1415   0.7325   0.1520   8.1940   0.8637   8.1567   0.9316 0.3729343E-01 1.270351 
1 1 1    3   22   67 o   5.3334   0.8960   0.3546   0.0950   0.4118   0.1321   0.2934   0.1366   5.8758   1.1658   4.7909   1.3611 1.084895 1.792088 
1 1 1    3   22   68 o   3.7377   0.9174   0.1642   0.0870   0.2265   0.1226   0.1010   0.1235   4.2463   1.3121   3.2291   1.2826 1.017217 1.834879 
1 1 1    3   22   69 o   3.3050   0.8800   0.1168   0.0798   0.0937   0.1135   0.1394   0.1121   3.1267   1.2335   3.4832   1.2554 -0.3565643 1.759965 
1 1 1    3   22   70 o   2.5122   0.7808   0.0042   0.0762  -0.0216   0.1127   0.0259   0.1034   2.4274   1.0953   2.5969   1.1129 -0.1695383 1.561506 
1 1 1    3   22   71 o   4.0186   0.8012   0.1770   0.0737   0.3163   0.1129   0.0734   0.0973   5.1569   1.1257   2.8803   1.1404 2.276588 1.602467 
1 1 1    3   22   72 o   2.1084   0.6887  -0.0529   0.0681  -0.0686   0.0933  -0.0351   0.0996   1.9937   0.9339   2.2232   1.0124 -0.2295178 1.377371 
1 1 1    3   22   73 o   2.5049   0.7259   0.0406   0.0581   0.0480   0.0830   0.0335   0.0814   2.5683   1.0391   2.4416   1.0138 0.1267085 1.451754 
1 1 1    3   22   74 o   2.9332   0.7411   0.0911   0.0553   0.1052   0.0777   0.0767   0.0787   3.0757   1.0509   2.7908   1.0454 0.2849369 1.482265 
1 1 1    3   23    0 o   60.436   2.8729   37.044   4.8658   37.044   4.8658   37.044   4.8658   60.436   4.0630   60.436   4.0630 0.000000 0.000000 
1 1 1    3   23    1 o   80.222   2.4087   65.462   3.7402   60.001   5.9666   68.998   4.8004   77.410   3.8539   83.035   2.8906 -5.624420 4.817439 
1 1 1    3   23    2 o  277.748   1.8047  771.578   10.022  759.331   13.977  784.539   14.379  275.482   2.5369  280.015   2.5675 -4.533386 3.609414 
1 1 1    3   23    3 o  120.124   1.4325  144.240   3.4402  140.497   4.7818  148.257   4.9532  118.510   2.0175  121.738   2.0344 -3.228050 2.865096 
1 1 1    3   23    4 o  214.223   1.4827  459.092   6.3525  459.726   9.0139  458.466   8.9541  214.369   2.1024  214.076   2.0913 0.2935181 2.965446 
1 1 1    3   23    5 o   83.817   1.6947   70.114   2.8373   66.479   3.8988   74.207   4.1370   81.513   2.3915   86.121   2.4018 -4.607330 3.389431 
1 1 1    3   23    6 o   83.663   1.5372   70.028   2.5712   70.087   3.5892   69.966   3.6852   83.700   2.1441   83.626   2.2033 0.7316589E-01 3.074390 
1 1 1    3   23    7 o  192.789   1.5958  372.210   6.1466  381.911   8.5722  361.943   8.8182  195.380   2.1937  190.199   2.3182 5.181519 3.191599 
1 1 1    3   23    8 f  146.880   1.3472  214.846   3.8828  210.948   5.0055  220.734   6.1526  145.219   1.7234  148.540   2.0710 -3.320389 2.694331 
1 1 1    3   23    9 o  264.012   1.5464  696.961   8.1608  686.080   11.321  708.730   11.775  261.870   2.1616  266.154   2.2120 -4.284668 3.092794 
1 1 1    3   23   10 o  142.041   1.2232  201.820   3.4735  201.850   4.8463  201.789   4.9811  142.053   1.7058  142.030   1.7535 0.2264404E-01 2.446374 
1 1 1    3   23   11 o  188.016   1.3383  353.659   4.9496  353.774   6.4425  353.493   7.7324  188.059   1.7129  187.972   2.0568 0.8752441E-01 2.676638 
1 1 1    3   23   12 o  275.228   1.5054  757.550   8.2833  746.262   11.526  769.610   11.913  273.110   2.1101  277.347   2.1476 -4.237000 3.010748 
1 1 1    3   23   13 o  146.633   1.2395  215.152   3.6274  216.050   4.9777  214.134   5.2970  146.961   1.6935  146.305   1.8102 0.6567230 2.478914 
1 1 1    3   23   14 f  291.839   1.5607  852.224   9.1094  850.673   12.849  853.792   12.917  291.572   2.2033  292.106   2.2110 -0.5335083 3.121409 
1 1 1    3   23   15 o   59.590   1.4656   35.507   1.7421   39.157   2.5036   32.080   2.4256   62.559   2.0010   56.622   2.1419 5.936909 2.931187 
1 1 1    3   23   16 o  110.348   1.0968  121.867   2.4171  122.907   3.3365  120.718   3.5064  110.845   1.5050  109.851   1.5960 0.9938812 2.193685 
1 1 1    3   23   17 o  193.047   1.1953  372.867   4.6125  373.694   6.4209  371.985   6.6304  193.270   1.6611  192.824   1.7193 0.4454041 2.390663 
1 1 1    3   23   18 o  178.946   1.1772  320.285   4.1944  321.208   6.2377  319.524   5.6669  179.177   1.7407  178.715   1.5855 0.4626312 2.354472 
1 1 1    3   23   19 o  113.246   1.2031  128.483   2.7143  130.350   3.6946  126.294   4.0008  114.144   1.6184  112.349   1.7805 1.795219 2.406151 
1 1 1    3   23   20 o  123.713   1.0784  153.004   2.6615  151.579   3.6280  154.665   3.9163  123.091   1.4737  124.334   1.5749 -1.243149 2.156888 
1 1 1    3   23   21 o  171.448   1.0662  294.088   3.6559  295.102   5.1809  293.082   5.1596  171.742   1.5083  171.154   1.5073 0.5886841 2.132361 
1 1 1    3   23   22 o   52.498   1.3203   27.602   1.3841   29.547   1.9653   25.688   1.9495   54.336   1.8085   50.660   1.9241 3.675312 2.640630 
1 1 1    3   23   23 o  147.198   1.0682  216.483   3.1337  220.514   4.6496  213.128   4.2420  148.449   1.5661  145.948   1.4532 2.500900 2.136465 
1 1 1    3   23   24 o  128.260   0.9325  164.585   2.3920  164.994   3.3937  164.182   3.3721  128.418   1.3213  128.102   1.3162 0.3159332 1.864999 
1 1 1    3   23   25 o   25.131   2.2319   6.3615   1.1015   7.9764   1.5928   4.8812   1.5250   28.208   2.8233   22.054   3.4576 6.154873 4.463840 
1 1 1    3   23   26 o   89.477   0.8876   80.110   1.5883   79.282   2.2532   80.928   2.2392   89.017   1.2656   89.938   1.2448 -0.9202576 1.775202 
1 1 1    3   23   27 o   68.999   0.9576   47.706   1.3194   49.324   1.8377   45.984   1.8956   70.210   1.3087   67.788   1.3982 2.421944 1.915115 
1 1 1    3   23   28 o   92.078   0.8427   84.823   1.5517   83.304   2.1838   86.372   2.2052   91.246   1.1966   92.911   1.1867 -1.665443 1.685310 
1 1 1    3   23   29 o   56.021   0.9754   31.435   1.0919   30.422   1.5589   32.410   1.5299   55.133   1.4138   56.908   1.3441 -1.774796 1.950768 
1 1 1    3   23   30 o   43.728   1.1055   19.170   0.9654   18.256   1.3788   20.050   1.3521   42.702   1.6145   44.754   1.5105 -2.052177 2.210935 
1 1 1    3   23   31 o   68.968   0.8260   47.606   1.1390   47.211   1.6273   47.985   1.5948   68.687   1.1846   69.249   1.1515 -0.5620956 1.652031 
1 1 1    3   23   32 o  136.306   0.8508  185.934   2.3194  186.472   3.2880  185.402   3.2723  136.502   1.2044  136.110   1.2021 0.3918762 1.701614 
1 1 1    3   23   33 o   90.732   0.8580   82.192   1.5420   83.828   2.3599   80.973   2.0371   91.513   1.2894   89.951   1.1323 1.561432 1.716010 
1 1 1    3   23   34 o  164.295   1.0035  270.254   3.2969  268.870   4.6222  271.688   4.7040  163.868   1.4103  164.722   1.4279 -0.8539276 2.006946 
1 1 1    3   23   35 o  116.674   0.7797  136.277   1.8188  137.718   2.5480  134.780   2.5970  117.305   1.0861  116.044   1.1190 1.261230 1.559375 
1 1 1    3   23   36 o   59.896   0.7907   36.011   0.9415   34.905   1.3981   36.929   1.2737   59.048   1.1838   60.743   1.0484 -1.695198 1.581339 
1 1 1    3   23   37 o   64.751   0.7772   41.943   1.0055   41.383   1.3877   42.563   1.4589   64.297   1.0791   65.205   1.1187 -0.9081497 1.554369 
1 1 1    3   23   38 o   36.529   0.9813   13.343   0.7143   13.661   1.0620   13.080   0.9653   36.924   1.4381   36.135   1.3356 0.7892227 1.962660 
1 1 1    3   23   39 o   81.310   0.6841   66.186   1.1124   65.094   1.5735   67.277   1.5729   80.638   0.9756   81.981   0.9593 -1.342796 1.368280 
1 1 1    3   23   40 o   19.419   1.6074   3.7828   0.6226   3.9467   0.9211   3.6449   0.8449   19.802   2.3258   19.035   2.2193 0.7666798 3.214720 
1 1 1    3   23   41 o   16.310   2.1897   2.7155   0.6967   3.3397   1.0366   2.2013   0.9408   18.174   2.8520   14.447   3.3233 3.727044 4.379313 
1 1 1    3   23   42 o   46.844   0.8254   21.894   0.7701   23.021   1.1531   20.986   1.0347   47.925   1.2030   45.763   1.1305 2.161835 1.650819 
1 1 1    3   23   43 o   45.016   0.9825   20.270   0.8784   20.851   1.3310   19.822   1.1692   45.578   1.4601   44.454   1.3151 1.123981 1.965031 
1 1 1    3   23   44 o   17.512   1.4207   3.1722   0.4845   2.5207   0.7169   3.7201   0.6575   15.793   2.2696   19.230   1.7095 -3.436355 2.841347 
1 1 1    3   23   45 o   77.163   0.5993   59.628   0.9248   60.688   1.3234   58.617   1.2927   77.832   0.8502   76.493   0.8450 1.338928 1.198670 
1 1 1    3   23   46 o   54.520   0.5162   29.741   0.5623   30.378   0.8175   29.169   0.7746   55.073   0.7422   53.968   0.7177 1.104630 1.032416 
1 1 1    3   23   47 o   13.659   1.2642   1.8862   0.3423   1.8749   0.5190   1.8948   0.4553   13.613   1.9061   13.704   1.6613 -0.9134102E-01 2.528495 
1 1 1    3   23   48 o   30.947   0.6466   9.6027   0.3971   9.5515   0.5290   9.6687   0.6011   30.859   0.8572   31.035   0.9684 -0.1759472 1.293230 
1 1 1    3   23   49 o   27.253   0.5438   7.4377   0.2951   7.5640   0.4402   7.3347   0.3976   27.459   0.8015   27.047   0.7351 0.4127045 1.087577 
1 1 1    3   23   50 o   17.984   0.7823   3.1657   0.2774   2.6527   0.3592   3.9237   0.4366   16.229   1.1066   19.738   1.1061 -3.508774 1.564596 
1 1 1    3   23   51 o   39.131   0.4076   15.324   0.3155   15.186   0.4153   15.514   0.4851   38.929   0.5333   39.334   0.6166 -0.4043427 0.8152781 
1 1 1    3   23   52 o   20.205   0.5557   4.0693   0.2199   3.9420   0.2814   4.2686   0.3522   19.813   0.7102   20.598   0.8550 -0.7850361 1.111484 
1 1 1    3   23   53 o   18.566   0.5065   3.5353   0.1789   3.7138   0.2243   3.2235   0.2965   19.239   0.5829   17.893   0.8284 1.345644 1.012965 
1 1 1    3   23   54 o   13.392   0.5674   1.7990   0.1443   1.7800   0.1776   1.8360   0.2474   13.304   0.6673   13.479   0.9177 -0.1743307 1.134710 
1 1 1    3   23   55 o   4.6334   1.3233  -0.0040   0.2180  -0.3646   0.3194   0.3105   0.2983   3.5267   1.6743   5.7402   2.0498 -2.213487 2.646670 
1 1 1    3   23   56 o   15.013   0.7141   2.2953   0.2138   2.2805   0.3140   2.3082   0.2918   14.957   1.0498   15.069   0.9682 -0.1119537 1.428115 
1 1 1    3   23   57 o   25.616   0.4327   6.6421   0.2200   6.3441   0.3276   6.8870   0.2970   25.077   0.6532   26.156   0.5677 -1.079161 0.8654100 
1 1 1    3   23   58 o   13.641   0.7534   1.9332   0.2013   2.0036   0.2626   1.8330   0.3134   13.990   0.9386   13.292   1.1788 0.6979513 1.506863 
1 1 1    3   23   59 f   14.078   0.6153   2.0315   0.1732   2.0634   0.2459   2.0001   0.2441   14.189   0.8665   13.966   0.8738 0.2220631 1.230621 
1 1 1    3   23   60 f   11.850   0.6530   1.4523   0.1547   1.4963   0.2222   1.4109   0.2155   12.024   0.9241   11.676   0.9228 0.3474636 1.305996 
1 1 1    3   23   61 o   8.4596   0.7173   0.7460   0.1173   0.7776   0.1936   0.7277   0.1474   8.5491   1.1324   8.3701   0.8808 0.1790276 1.434588 
1 1 1    3   23   62 o   7.1512   0.7436   0.5241   0.1043   0.6708   0.1680   0.4322   0.1330   7.9309   1.0593   6.3715   1.0439 1.559434 1.487219 
1 1 1    3   23   63 o   10.804   0.4555   1.2861   0.0795   1.0508   0.1648   1.3575   0.0908   10.018   0.8225   11.590   0.3916 -1.571174 0.9109664 
1 1 1    3   23   64 o   4.3440   0.9547   0.2037   0.0888   0.3093   0.1536   0.1507   0.1088   5.0173   1.4492   3.6707   1.2433 1.346563 1.909401 
1 1 1    3   23   65 o   4.0063   0.9679   0.1977   0.1000   0.0934   0.1583   0.2670   0.1291   3.3849   1.4101   4.6276   1.3261 -1.242791 1.935751 
1 1 1    3   23   66 o   6.9308   0.6063   0.4980   0.0752   0.5870   0.1469   0.4664   0.0875   7.2094   1.0186   6.6521   0.6577 0.5572667 1.212531 
1 1 1    3   23   67 o   3.7727   0.9483   0.1628   0.0952   0.2496   0.1350   0.0769   0.1344   4.4126   1.3794   3.1327   1.3017 1.279879 1.896619 
1 1 1    3   23   68 o   2.6242   0.8301  -0.0081   0.0897  -0.0026   0.1255  -0.0139   0.1282   2.6391   1.1744   2.6094   1.1734 0.2971816E-01 1.660120 
1 1 1    3   23   69 o   3.0553   0.8470   0.0867   0.0771   0.1195   0.1035   0.0457   0.1156   3.2905   1.2043   2.8200   1.1915 0.4704530 1.694059 
1 1 1    3   23   70 f   3.6389   0.8901   0.1545   0.0782   0.1831   0.1211   0.1339   0.1025   3.8640   1.3117   3.4137   1.2036 0.4502895 1.780268 
1 1 1    3   23   71 o   2.4072   0.7596  -0.0113   0.0746  -0.0318   0.1096   0.0063   0.1018   2.3474   1.0671   2.4670   1.0812 -0.1195970 1.519107 
1 1 1    3   23   72 o   3.8731   0.8204   0.1807   0.0685   0.1830   0.0946   0.1782   0.0994   3.9047   1.1402   3.8415   1.1800 0.6317472E-01 1.640890 
1 1 1    3   23   73 o   3.7349   0.7378   0.1627   0.0582   0.1260   0.0808   0.2022   0.0839   3.3069   1.0711   4.1629   1.0149 -0.8560748 1.475517 
1 1 1    3   24    0 o  144.744   1.1998  209.626   4.9105  209.626   4.9105  209.626   4.9105  144.744   1.6968  144.744   1.6968 0.000000 0.000000 
1 1 1    3   24    1 o  277.834   1.7074  768.784   9.2458  788.357   14.934  756.618   11.774  280.669   2.6604  274.998   2.1407 5.670654 3.414712 
1 1 1    3   24    2 o  117.786   1.2594  138.825   2.9660  141.208   4.1687  136.382   4.2209  118.811   1.7543  116.762   1.8075 2.049255 2.518871 
1 1 1    3   24    3 o   58.612   1.8727   34.356   2.1944   33.213   3.0588   35.567   3.1498   57.609   2.6549   59.615   2.6418 -2.006550 3.745325 
1 1 1    3   24    4 o  260.891   1.6969  681.087   8.8543  679.220   12.530  682.950   12.513  260.534   2.4047  261.249   2.3949 -0.7150879 3.393866 
1 1 1    3   24    5 o  280.929   1.8109  789.901   10.159  791.590   13.999  788.022   14.767  281.252   2.4887  280.606   2.6312 0.6462708 3.621757 
1 1 1    3   24    6 o  188.926   1.3346  357.002   5.0420  352.941   7.0553  361.241   7.2082  187.828   1.8781  190.023   1.8967 -2.195023 2.669209 
1 1 1    3   24    7 o  119.947   1.3176  143.717   3.1482  146.299   4.6838  141.588   4.2520  120.927   1.9366  118.968   1.7871 1.958923 2.635160 
1 1 1    3   24    8 o  180.176   1.2981  324.775   4.6778  326.563   6.6174  322.990   6.6133  180.672   1.8313  179.680   1.8403 0.9915771 2.596237 
1 1 1    3   24    9 o   90.370   1.3171   81.696   2.3801   81.212   3.3326   82.199   3.4004   90.097   1.8494   90.643   1.8757 -0.5453186 2.634152 
1 1 1    3   24   10 o  106.701   1.1911  113.965   2.5397  115.806   3.5364  112.004   3.6496  107.593   1.6434  105.810   1.7246 1.782806 2.382232 
1 1 1    3   24   11 o   43.338   1.9759   18.782   1.7115   18.231   2.3685   19.385   2.4760   42.674   2.7752   44.002   2.8134 -1.328487 3.951828 
1 1 1    3   24   12 o  116.809   1.1059  136.497   2.5834  136.734   3.6356  136.256   3.6716  116.911   1.5548  116.706   1.5730 0.2049026 2.211769 
1 1 1    3   24   13 o  330.682   1.7917  1094.51   11.849  1103.43   16.891  1085.87   16.625  332.007   2.5438  329.357   2.5239 2.649536 3.583427 
1 1 1    3   24   14 o   83.746   1.1762   70.178   1.9697   70.957   2.7679   69.379   2.8035   84.217   1.6433   83.275   1.6833 0.9425964 2.352427 
1 1 1    3   24   15 o   56.938   1.4901   32.496   1.6917   31.720   2.4739   33.178   2.3185   56.296   2.1972   57.579   2.0133 -1.282898 2.980109 
1 1 1    3   24   16 o  222.858   1.2856  496.763   5.7235  501.041   8.3145  492.909   7.8906  223.766   1.8579  221.949   1.7776 1.817200 2.571252 
1 1 1    3   24   17 o  163.770   1.0580  268.286   3.4650  265.324   4.8583  271.353   4.9432  162.850   1.4917  164.690   1.5008 -1.839554 2.115979 
1 1 1    3   24   18 o  120.385   1.0237  144.798   2.4508  146.798   3.6776  143.201   3.2871  121.128   1.5181  119.641   1.3737 1.487648 2.047360 
1 1 1    3   24   19 f  119.655   0.9661  143.242   2.3120  143.406   3.2563  143.075   3.2831  119.725   1.3599  119.586   1.3727 0.1386948 1.932282 
1 1 1    3   24   20 o   25.832   2.3854   6.7227   1.2263   6.0435   1.7518   7.3753   1.7172   24.542   3.5691   27.121   3.1657 -2.579565 4.770779 
1 1 1    3   24   21 o   60.685   1.1455   36.853   1.3899   36.799   1.9438   36.909   1.9883   60.640   1.6028   60.730   1.6370 -0.9012604E-01 2.290973 
1 1 1    3   24   22 o   93.991   0.9231   88.385   1.7352   89.117   2.4614   87.662   2.4465   94.378   1.3040   93.604   1.3068 0.7736740 1.846160 
1 1 1    3   24   23 o   54.228   1.1520   29.389   1.2484   30.994   1.8028   27.910   1.7303   55.649   1.6198   52.807   1.6384 2.842255 2.303919 
1 1 1    3   24   24 o  238.314   1.2768  568.547   6.0853  566.570   8.5678  570.560   8.6446  237.897   1.8007  238.732   1.8105 -0.8348389 2.553554 
1 1 1    3   24   25 o   64.627   1.2332   41.846   1.5924   39.893   2.2577   43.780   2.2464   63.123   1.7883   66.132   1.6985 -3.008060 2.466322 
1 1 1    3   24   26 o   76.399   0.8818   58.403   1.3474   58.550   1.9150   58.258   1.8961   76.494   1.2517   76.303   1.2425 0.1904907 1.763692 
1 1 1    3   24   27 o   94.940   0.8612   90.281   1.6325   91.871   2.2556   88.533   2.3658   95.821   1.1770   94.060   1.2576 1.761139 1.722461 
1 1 1    3   24   28 o   17.470   2.5510   3.1703   0.8788   4.2212   1.2539   2.1556   1.2321   20.502   3.0580   14.438   4.0840 6.064028 5.102030 
1 1 1    3   24   29 o   26.062   1.6620   6.8067   0.8657   7.1622   1.2389   6.4676   1.2102   26.727   2.3177   25.396   2.3827 1.331026 3.324032 
1 1 1    3   24   30 o  114.797   0.8020  131.853   1.8412  133.540   2.6258  130.221   2.5825  115.519   1.1365  114.075   1.1319 1.443886 1.604040 
1 1 1    3   24   31 o   90.940   0.8414   82.786   1.5273   82.523   2.2303   83.019   2.0958   90.802   1.2281   91.079   1.1505 -0.2774124 1.682845 
1 1 1    3   24   32 o   88.746   0.7480   78.799   1.3275   76.898   1.8639   80.756   1.8911   87.660   1.0632   89.832   1.0526 -2.172569 1.496058 
1 1 1    3   24   33 o   37.953   1.0666   14.429   0.8081   14.397   1.1788   14.458   1.1099   37.911   1.5547   37.995   1.4606 -0.8393478E-01 2.133192 
1 1 1    3   24   34 o   34.579   1.1571   11.999   0.7978   11.741   1.1670   12.224   1.0933   34.227   1.7047   34.931   1.5649 -0.7035522 2.314116 
1 1 1    3   24   35 o   80.567   0.7581   64.843   1.2189   63.094   1.6610   66.884   1.7945   79.395   1.0460   81.740   1.0977 -2.345695 1.516252 
1 1 1    3   24   36 o   62.742   0.7630   39.421   0.9565   39.144   1.3818   39.677   1.3253   62.529   1.1050   62.956   1.0526 -0.4274902 1.526080 
1 1 1    3   24   37 o   8.8769   2.5292   0.3499   0.6986  -0.0370   1.0893   0.6201   0.9104   8.4475   3.6162   9.3063   3.5371 -0.8587780 5.058419 
1 1 1    3   24   38 o   12.644   2.4212   1.6087   0.6343   2.2153   0.9709   1.1570   0.8378   14.501   3.4026   10.787   3.4455 3.713288 4.842446 
1 1 1    3   24   39 o   37.720   0.9131   14.322   0.6826   13.744   1.0254   14.782   0.9148   37.027   1.3846   38.412   1.1908 -1.385391 1.826253 
1 1 1    3   24   40 o   26.682   1.1298   7.1447   0.6028   7.2680   0.8630   7.0271   0.8424   26.907   1.6036   26.458   1.5919 0.4488907 2.259633 
1 1 1    3   24   41 o   67.591   0.6061   45.742   0.8193   45.720   1.1656   45.764   1.1519   67.574   0.8624   67.607   0.8519 -0.3343201E-01 1.212248 
1 1 1    3   24   42 o   68.653   0.5970   47.188   0.8197   46.675   1.1486   47.720   1.1701   68.274   0.8411   69.033   0.8475 -0.7589569 1.194063 
1 1 1    3   24   43 o   48.626   0.5886   23.647   0.5712   24.205   0.8395   23.166   0.7795   49.158   0.8538   48.095   0.8103 1.062653 1.177152 
1 1 1    3   24   44 o   20.084   1.2232   4.0668   0.4913   4.1471   0.6954   3.9867   0.6941   20.284   1.7142   19.885   1.7453 0.3989372 2.446342 
1 1 1    3   24   45 o   21.877   1.0484   4.8118   0.4584   5.0304   0.6616   4.6100   0.6358   22.355   1.4798   21.400   1.4855 0.9551716 2.096774 
1 1 1    3   24   46 o   31.065   0.6661   9.7247   0.4096   9.3462   0.6187   10.020   0.5465   30.517   1.0137   31.613   0.8644 -1.096224 1.332241 
1 1 1    3   24   47 o   40.231   0.5571   16.252   0.4397   16.118   0.6912   16.343   0.5698   40.081   0.8623   40.381   0.7055 -0.3004379 1.114129 
1 1 1    3   24   48 o   43.695   0.4424   19.093   0.3854   19.604   0.5706   18.664   0.5227   44.229   0.6451   43.161   0.6055 1.068012 0.8847637 
1 1 1    3   24   49 o   22.815   0.5744   5.2622   0.2559   5.0547   0.4042   5.4010   0.3306   22.426   0.9012   23.203   0.7124 -0.7773151 1.148813 
1 1 1    3   24   50 o   9.5753   1.5285   0.9413   0.2759   0.8291   0.3410   1.1540   0.4695   8.8091   1.9833   10.341   2.3263 -1.532380 3.057045 
1 1 1    3   24   51 o   5.3279   1.4844   0.1791   0.2331   0.2239   0.3104   0.1212   0.3531   5.4290   2.0648   5.2268   2.1333 0.2021708 2.968884 
1 1 1    3   24   52 f   7.6406   1.3608   0.6250   0.2061   0.5985   0.2711   0.6614   0.3172   7.4609   1.8286   7.8204   2.0157 -0.3595138 2.721579 
1 1 1    3   24   53 o   33.526   0.3162   11.174   0.2047   10.911   0.2565   11.634   0.3398   33.000   0.3886   34.053   0.4990 -1.053062 0.6324753 
1 1 1    3   24   54 o   15.016   0.5092   2.2574   0.1459   2.2232   0.1805   2.3222   0.2480   14.869   0.6068   15.163   0.8179 -0.2935429 1.018451 
1 1 1    3   24   55 o   7.3093   1.0307   0.5670   0.1450   0.4890   0.1955   0.6624   0.2162   6.7341   1.4915   7.8845   1.4230 -1.150364 2.061401 
1 1 1    3   24   56 o   11.760   0.7727   1.4075   0.1810   1.5504   0.2707   1.2920   0.2435   12.293   1.1011   11.226   1.0844 1.066998 1.545380 
1 1 1    3   24   57 o   22.632   0.3986   5.1734   0.1784   5.1289   0.2726   5.2068   0.2360   22.532   0.6050   22.733   0.5191 -0.2007275 0.7971809 
1 1 1    3   24   58 o   6.4497   1.1529   0.4728   0.1500   0.3943   0.2164   0.5455   0.2082   5.9047   1.7249   6.9948   1.5301 -1.090094 2.305794 
1 1 1    3   24   59 o   3.2509   1.0450  -0.0894   0.1491  -0.1167   0.2095  -0.0613   0.2122   3.1468   1.4460   3.3549   1.5090 -0.2081249 2.089963 
1 1 1    3   24   60 o   7.6502   0.8512   0.6244   0.1293   0.6602   0.1967   0.5971   0.1716   7.8185   1.2582   7.4820   1.1468 0.3364244 1.702472 
1 1 1    3   24   61 f   7.9059   0.8864   0.6897   0.1358   0.8043   0.1962   0.5842   0.1882   8.6413   1.1353   7.1705   1.3617 1.470778 1.772883 
1 1 1    3   24   62 o   3.4466   1.0391   0.0502   0.1261   0.0482   0.1844   0.0519   0.1729   3.4770   1.4880   3.4162   1.4508 0.6085658E-01 2.078256 
1 1 1    3   24   63 o   3.7014   1.0127   0.1377   0.1061   0.0944   0.1797   0.1608   0.1315   3.5951   1.5002   3.8078   1.3607 -0.2126703 2.025381 
1 1 1    3   24   64 o   2.8689   0.8941   0.0205   0.0956  -0.0563   0.1822   0.0496   0.1123   2.8995   1.3389   2.8382   1.1853 0.6133890E-01 1.788126 
1 1 1    3   24   65 o   3.0431   0.9226   0.0122   0.1008   0.1567   0.1648  -0.0742   0.1274   3.7344   1.4823   2.3518   1.0988 1.382524 1.845174 
1 1 1    3   24   66 o   4.3097   0.9152   0.2302   0.0819   0.2326   0.1473   0.2291   0.0986   4.2446   1.4468   4.3749   1.1212 -0.1303120 1.830434 
1 1 1    3   24   67 o   3.4486   0.9494   0.1148   0.0938   0.1887   0.1482   0.0654   0.1212   3.9153   1.4402   2.9819   1.2374 0.9334331 1.898801 
1 1 1    3   24   68 o   2.5271   0.7882  -0.0119   0.0752  -0.0510   0.0935   0.0594   0.1263   2.0759   0.9587   2.9783   1.2513 -0.9024637 1.576341 
1 1 1    3   24   69 o   4.2401   0.7953   0.2141   0.0713   0.2936   0.1029   0.1406   0.0990   5.0085   1.0599   3.4717   1.1859 1.536878 1.590557 
1 1 1    3   24   70 o   5.7306   0.5312   0.3516   0.0608   0.3703   0.0862   0.3331   0.0858   5.8919   0.7317   5.5693   0.7703 0.3225703 1.062388 
1 1 1    3   24   71 o   3.9577   0.6968   0.1844   0.0573   0.1162   0.0820   0.2493   0.0800   3.2028   1.0795   4.7126   0.8813 -1.509755 1.393557 
1 1 1    3   24   72 o   1.9542   0.6398  -0.0677   0.0603  -0.0050   0.0895  -0.1197   0.0814   2.2704   1.0032   1.6379   0.7942 0.6325366 1.279563 
1 1 1    3   25    0 o  158.458   1.1723  251.225   5.2526  251.225   5.2526  251.225   5.2526  158.458   1.6578  158.458   1.6578 0.000000 0.000000 
1 1 1    3   25    1 o   31.049   2.6660   9.6615   1.6553   9.8583   2.3445   9.4658   2.3375   31.365   3.7374   30.733   3.8029 0.6319942 5.331983 
1 1 1    3   25    2 o   65.585   1.4098   43.021   1.8488   42.175   2.5793   43.915   2.6512   64.923   1.9865   66.248   2.0010 -1.325058 2.819564 
1 1 1    3   25    3 o  236.386   1.4061  559.518   6.6261  554.126   9.7486  564.148   9.0337  235.321   2.0713  237.452   1.9022 -2.130844 2.812265 
1 1 1    3   25    4 o  226.026   1.3047  511.080   5.8972  506.297   8.2708  516.026   8.4109  224.951   1.8384  227.101   1.8518 -2.150238 2.609342 
1 1 1    3   25    5 o  224.146   1.4731  502.757   6.6038  501.928   9.3245  503.592   9.3538  223.961   2.0817  224.331   2.0848 -0.3707123 2.946198 
1 1 1    3   25    6 o   83.076   1.3094   69.116   2.1708   68.072   3.1637   70.045   2.9840   82.481   1.9178   83.672   1.7832 -1.190483 2.618738 
1 1 1    3   25    7 o  172.341   1.1784  297.147   4.0615  296.891   5.7115  297.409   5.7766  172.266   1.6578  172.416   1.6752 -0.1494141 2.356783 
1 1 1    3   25    8 o  219.062   1.3230  480.136   5.7959  477.771   8.1450  482.562   8.2491  218.516   1.8637  219.608   1.8781 -1.091888 2.645918 
1 1 1    3   25    9 o  145.986   1.1124  213.172   3.2473  211.360   4.5391  215.072   4.6475  145.352   1.5614  146.621   1.5849 -1.269867 2.224838 
1 1 1    3   25   10 o  156.616   1.1509  245.486   3.5997  246.960   4.9646  243.852   5.2270  157.114   1.5799  156.118   1.6741 0.9961395 2.301883 
1 1 1    3   25   11 o  211.164   1.3483  446.136   5.6934  450.805   8.1276  441.637   7.9778  212.248   1.9147  210.080   1.8988 2.168060 2.696514 
1 1 1    3   25   12 f   33.781   2.3003   11.434   1.5524   12.165   2.2158   10.729   2.1757   34.843   3.1796   32.719   3.3249 2.124630 4.600525 
1 1 1    3   25   13 o   44.093   1.7598   19.471   1.5510   18.616   2.1857   20.339   2.2013   43.116   2.5347   45.070   2.4421 -1.953518 3.519692 
1 1 1    3   25   14 o  156.808   1.1187  245.864   3.5006  248.437   5.1364  243.633   4.7836  157.570   1.6299  156.045   1.5328 1.525574 2.237378 
1 1 1    3   25   15 o  176.550   1.1327  311.768   3.9978  316.005   5.7535  307.813   5.5589  177.708   1.6188  175.391   1.5847 2.316116 2.265357 
1 1 1    3   25   16 o  134.258   1.0186  179.975   2.7311  187.035   3.9961  173.787   3.7412  136.722   1.4614  131.793   1.4193 4.929077 2.037195 
1 1 1    3   25   17 o  164.097   1.0794  269.450   3.5425  270.744   5.0147  268.162   5.0051  164.490   1.5243  163.703   1.5287 0.7865601 2.158811 
1 1 1    3   25   18 o  164.324   1.0720  270.195   3.5231  271.924   4.9976  268.487   4.9674  164.846   1.5158  163.801   1.5163 1.045242 2.144037 
1 1 1    3   25   19 o   74.551   1.0347   55.622   1.5426   56.189   2.1716   55.044   2.1917   74.935   1.4490   74.167   1.4776 0.7685471 2.069483 
1 1 1    3   25   20 o  118.648   1.0274  140.977   2.4302  139.470   3.5714  142.276   3.3165  118.054   1.5126  119.243   1.3906 -1.188591 2.054713 
1 1 1    3   25   21 o  146.460   1.0411  214.731   3.0379  215.451   4.1231  213.875   4.4930  146.734   1.4050  146.186   1.5368 0.5472107 2.082195 
1 1 1    3   25   22 o   86.527   0.9583   74.988   1.6563   76.490   2.2982   73.365   2.3890   87.431   1.3143   85.623   1.3951 1.807747 1.916681 
1 1 1    3   25   23 o  156.941   0.9955  246.485   3.1244  245.229   4.3912  247.773   4.4464  156.537   1.4026  157.346   1.4129 -0.8087921 1.990902 
1 1 1    3   25   24 o  144.437   0.9559  208.746   2.7605  210.090   3.9625  207.479   3.8478  144.887   1.3674  143.987   1.3362 0.9006195 1.911866 
1 1 1    3   25   25 o  116.160   0.8476  135.016   1.9691  134.806   2.7766  135.228   2.7928  116.069   1.1961  116.250   1.2012 -0.1811066 1.695171 
1 1 1    3   25   26 o   41.495   1.1808   17.221   0.9780   18.795   1.4079   15.753   1.3594   43.327   1.6248   39.663   1.7137 3.663837 2.361509 
1 1 1    3   25   27 o   60.799   0.9189   37.027   1.1157   37.608   1.5436   36.392   1.6146   61.301   1.2590   60.298   1.3388 1.002651 1.837802 
1 1 1    3   25   28 o  107.043   0.8160  114.719   1.7445  115.720   2.4108  113.618   2.5276  107.536   1.1209  106.550   1.1861 0.9855881 1.631961 
1 1 1    3   25   29 o   90.955   0.7699   82.758   1.4002   81.348   1.9562   84.240   2.0051   90.161   1.0849   91.749   1.0927 -1.588081 1.539788 
1 1 1    3   25   30 o  105.665   0.7903  111.719   1.6682  112.188   2.4205  111.295   2.3022  105.874   1.1431  105.456   1.0916 0.4180374 1.580558 
1 1 1    3   25   31 o   62.877   0.9476   39.597   1.1912   40.190   1.6710   38.984   1.6986   63.357   1.3187   62.397   1.3611 0.9600410 1.895139 
1 1 1    3   25   32 o  134.548   0.8873  181.180   2.3866  183.409   3.4388  179.108   3.3148  135.344   1.2704  133.752   1.2392 1.592300 1.774667 
1 1 1    3   25   33 o   54.435   0.8543   29.681   0.9289   29.402   1.3438   29.937   1.2856   54.188   1.2399   54.683   1.1755 -0.4950523 1.708584 
1 1 1    3   25   34 o   22.301   1.6797   5.0502   0.7410   4.5448   1.0956   5.4763   1.0060   21.252   2.5777   23.350   2.1542 -2.098511 3.359328 
1 1 1    3   25   35 o   46.530   0.8694   21.659   0.8062   21.983   1.1957   21.389   1.0915   46.846   1.2762   46.215   1.1810 0.6315804 1.738800 
1 1 1    3   25   36 o   25.259   1.3405   6.3511   0.6742   7.0540   1.0122   5.7906   0.9039   26.504   1.9096   24.015   1.8819 2.489042 2.681086 
1 1 1    3   25   37 o   32.481   0.9883   10.532   0.6407   11.441   0.9408   9.7448   0.8748   33.784   1.3924   31.178   1.4029 2.605934 1.976621 
1 1 1    3   25   38 o   45.956   0.7491   21.141   0.6866   21.334   1.0113   20.975   0.9352   46.149   1.0957   45.764   1.0217 0.3852348 1.498148 
1 1 1    3   25   39 o   42.090   0.7337   17.703   0.6148   18.196   0.9194   17.304   0.8270   42.616   1.0787   41.564   0.9948 1.051529 1.467373 
1 1 1    3   25   40 o   60.007   0.6036   35.976   0.7229   37.221   1.0639   34.908   0.9854   60.967   0.8725   59.046   0.8344 1.920849 1.207263 
1 1 1    3   25   41 o   22.252   1.1435   4.9780   0.5089   5.0418   0.7267   4.9165   0.7128   22.392   1.6226   22.113   1.6118 0.2792187 2.287073 
1 1 1    3   25   42 o   25.357   0.9131   6.4132   0.4609   6.9015   0.6937   6.0273   0.6167   26.213   1.3232   24.501   1.2585 1.711334 1.826111 
1 1 1    3   25   43 o   30.773   0.7257   9.4864   0.4452   9.6478   0.6585   9.3505   0.6043   31.010   1.0618   30.535   0.9895 0.4750385 1.451343 
1 1 1    3   25   44 o   19.759   1.1025   4.0846   0.4145   3.3684   0.6637   4.5427   0.5308   18.257   1.8176   21.261   1.2484 -3.003683 2.205025 
1 1 1    3   25   45 o   35.797   0.5668   12.858   0.4041   12.712   0.5978   12.982   0.5482   35.604   0.8395   35.989   0.7617 -0.3846855 1.133563 
1 1 1    3   25   46 f   31.112   0.7012   9.7397   0.4355   9.4188   0.6285   10.036   0.6040   30.613   1.0265   31.610   0.9555 -0.9977646 1.402355 
1 1 1    3   25   47 o   41.122   0.5548   16.966   0.4551   16.946   0.6213   16.990   0.6685   41.101   0.7558   41.144   0.8124 -0.4321289E-01 1.109608 
1 1 1    3   25   48 o   18.079   0.8057   3.2841   0.2865   3.3682   0.4504   3.2270   0.3713   18.259   1.2333   17.899   1.0372 0.3599644 1.611437 
1 1 1    3   25   49 o   16.745   0.8251   2.8301   0.2759   2.9097   0.4031   2.7598   0.3785   16.963   1.1881   16.527   1.1452 0.4362373 1.650152 
1 1 1    3   25   50 o   30.529   0.4507   9.3052   0.2733   8.9552   0.3630   9.7633   0.4152   29.874   0.6075   31.183   0.6658 -1.308222 0.9013450 
1 1 1    3   25   51 o   21.375   0.5249   4.5912   0.2230   4.5439   0.2981   4.6513   0.3359   21.257   0.7011   21.493   0.7815 -0.2353401 1.049874 
1 1 1    3   25   52 o   11.673   0.8523   1.3881   0.1972   1.3780   0.2618   1.4013   0.2999   11.639   1.1246   11.707   1.2809 -0.6826019E-01 1.704546 
1 1 1    3   25   53 o   12.401   0.7106   1.5467   0.1743   1.4637   0.2276   1.6645   0.2710   12.013   0.9474   12.789   1.0595 -0.7753439 1.421270 
1 1 1    3   25   54 o   4.4348   1.2578   0.1163   0.1702   0.1431   0.2389   0.0886   0.2426   4.5539   1.7917   4.3157   1.7659 0.2381721 2.515653 
1 1 1    3   25   55 o   12.832   0.5375   1.6472   0.1365   1.5304   0.1785   1.8120   0.2120   12.298   0.7257   13.367   0.7932 -1.068572 1.075028 
1 1 1    3   25   56 o   5.3348   1.1481   0.3097   0.1345   0.3624   0.1920   0.2590   0.1884   5.7157   1.6109   4.9538   1.6364 0.7619481 2.296241 
1 1 1    3   25   57 o   13.473   0.6114   1.8717   0.1638   1.7544   0.2400   1.9738   0.2241   13.054   0.9192   13.892   0.8065 -0.8382044 1.222892 
1 1 1    3   25   58 o   4.2687   1.1884   0.1418   0.1500   0.2052   0.2187   0.0854   0.2061   4.6184   1.7398   3.9191   1.6193 0.6993194 2.376760 
1 1 1    3   25   59 o   4.4731   1.1425   0.2068   0.1318   0.2485   0.1902   0.1682   0.1828   4.7452   1.6424   4.2010   1.5885 0.5441465 2.284965 
1 1 1    3   25   60 o   11.821   0.5714   1.4447   0.1343   1.3786   0.1793   1.5292   0.2029   11.531   0.7774   12.110   0.8376 -0.5789366 1.142754 
1 1 1    3   25   61 o   6.7289   0.9216   0.5247   0.1187   0.4612   0.1848   0.5693   0.1548   6.2017   1.5033   7.2562   1.0665 -1.054511 1.843154 
1 1 1    3   25   62 o   4.5669   1.0079   0.2581   0.1040   0.2021   0.1630   0.2965   0.1351   4.1703   1.5127   4.9635   1.3323 -0.7932601 2.015776 
1 1 1    3   25   63 o   3.0703   0.9301   0.0220   0.1109  -0.1275   0.1692   0.1345   0.1468   2.5712   1.2197   3.5694   1.4044 -0.9981499 1.860129 
1 1 1    3   25   64 o   7.5465   0.6529   0.6518   0.0926   0.5434   0.1503   0.7181   0.1175   6.8771   1.0926   8.2158   0.7151 -1.338761 1.305848 
1 1 1    3   25   65 o   5.9254   0.7577   0.4050   0.0859   0.3773   0.1138   0.4419   0.1310   5.7149   1.0335   6.1359   1.1084 -0.4210033 1.515432 
1 1 1    3   25   66 o   3.1627   0.8245   0.0433   0.0794   0.2298   0.1265  -0.0782   0.1021   4.2645   1.3355   2.0610   0.9674 2.203498 1.649072 
1 1 1    3   25   67 o   2.9963   0.8017   0.0891   0.0684   0.0325   0.1110   0.1237   0.0869   2.7031   1.1556   3.2895   1.1115 -0.5863657 1.603387 
1 1 1    3   25   68 o   2.9810   0.8128   0.0665   0.0749   0.1531   0.1062  -0.0192   0.1056   3.5950   1.2284   2.3670   1.0646 1.228066 1.625524 
1 1 1    3   25   69 o   3.2417   0.7739   0.1118   0.0636   0.1771   0.0910   0.0494   0.0890   3.8519   1.1164   2.6314   1.0721 1.220462 1.547851 
1 1 1    3   25   70 o   4.4248   0.6814   0.2254   0.0601   0.2777   0.0839   0.1704   0.0861   5.0575   0.8290   3.7920   1.0817 1.265517 1.362875 
1 1 1    3   25   71 o   1.9564   0.6255  -0.0382   0.0541   0.0117   0.0767  -0.0874   0.0763   2.2287   0.9571   1.6841   0.8055 0.5446172 1.250956 
1 1 1    3   26    0 o   37.893   1.9340   14.592   2.0511   14.592   2.0511   14.592   2.0511   37.893   2.7351   37.893   2.7351 0.000000 0.000000 
1 1 1    3   26    1 o   61.131   1.3757   37.408   1.6808   37.127   2.4174   37.670   2.3386   60.908   1.9844   61.354   1.9059 -0.4452553 2.751416 
1 1 1    3   26    2 f  154.936   1.1196  239.549   3.4426  245.095   5.2285  235.305   4.5740  156.511   1.6703  153.362   1.4912 3.149048 2.239150 
1 1 1    3   26    3 o  205.845   1.2322  424.075   5.0696  426.561   7.0518  421.416   7.2932  206.472   1.7077  205.218   1.7769 1.253922 2.464498 
1 1 1    3   26    4 o   77.762   1.2078   60.189   1.8545   58.601   2.4214   62.441   2.8841   76.531   1.5819   78.992   1.8256 -2.461212 2.415630 
1 1 1    3   26    5 o  210.074   1.2442  441.302   5.2166  446.168   7.6445  437.061   7.1364  211.153   1.8102  208.995   1.7073 2.157867 2.488317 
1 1 1    3   26    6 o   97.442   1.1530   95.267   2.1920   96.217   2.8138   93.800   3.4958   98.068   1.4346   96.816   1.8054 1.252548 2.305983 
1 1 1    3   26    7 o  110.689   1.2562  122.478   2.7710  121.107   3.7532  124.120   4.1084  110.012   1.7058  111.366   1.8446 -1.354149 2.512421 
1 1 1    3   26    8 o  112.103   1.1545  125.138   2.5172  123.182   3.1941  128.343   4.0893  110.960   1.4393  113.245   1.8055 -2.284828 2.308973 
1 1 1    3   26    9 o  131.993   1.0301  174.359   2.7091  174.850   3.6788  173.776   4.0044  132.199   1.3914  131.787   1.5193 0.4125519 2.060125 
1 1 1    3   26   10 o  121.211   1.2300  147.023   2.9753  146.846   4.0742  147.225   4.3554  121.136   1.6817  121.286   1.7955 -0.1501770 2.460036 
1 1 1    3   26   11 f   94.795   1.1363   89.956   2.1471   89.498   3.1638   90.348   2.9234   94.568   1.6728   95.022   1.5383 -0.4536667 2.272545 
1 1 1    3   26   12 o  153.773   1.1141  236.521   3.4128  235.498   4.6204  237.749   5.0626  153.411   1.5059  154.134   1.6423 -0.7223969 2.228170 
1 1 1    3   26   13 o   95.172   1.0192   90.613   1.9398   89.656   2.7155   91.610   2.7719   94.659   1.4344   95.685   1.4485 -1.025658 2.038487 
1 1 1    3   26   14 o   39.055   1.6598   15.176   1.2920   13.732   1.7498   16.906   1.9157   37.027   2.3629   41.084   2.3315 -4.057018 3.319528 
1 1 1    3   26   15 o  104.407   1.0686  109.061   2.2245  108.790   3.0282  109.379   3.2786  104.269   1.4521  104.545   1.5680 -0.2760696 2.137128 
1 1 1    3   26   16 o  122.246   0.9709  149.536   2.3737  150.556   3.3519  148.511   3.3619  122.665   1.3663  121.828   1.3798 0.8365936 1.941802 
1 1 1    3   26   17 o  131.337   1.1095  172.688   2.9082  171.807   4.2490  173.464   3.9890  131.018   1.6215  131.656   1.5149 -0.6376038 2.219085 
1 1 1    3   26   18 o  105.646   0.9937  111.648   2.0861  112.043   3.1349  111.335   2.7947  105.809   1.4814  105.483   1.3247 0.3266068 1.987303 
1 1 1    3   26   19 o  105.763   0.9333  111.932   1.9742  112.034   2.7842  111.829   2.7998  105.812   1.3156  105.714   1.3242 0.9729004E-01 1.866670 
1 1 1    3   26   20 o   50.095   1.1952   25.135   1.1969   24.296   1.6963   25.967   1.6891   49.261   1.7218   50.930   1.6582 -1.668327 2.390454 
1 1 1    3   26   21 o   94.009   0.9288   88.423   1.7442   88.072   2.4056   88.812   2.5326   93.814   1.2821   94.204   1.3442 -0.3901367 1.857615 
1 1 1    3   26   22 o   96.715   1.0234   93.633   1.9792   93.107   2.8176   94.146   2.7809   96.446   1.4607   96.984   1.4337 -0.5385056 2.046734 
1 1 1    3   26   23 o  205.491   1.1793  422.778   4.8466  419.785   6.8070  425.854   6.9022  204.755   1.6622  206.228   1.6734 -1.472916 2.358684 
1 1 1    3   26   24 o   67.827   1.1394   46.367   1.4818   44.988   2.4576   47.155   1.8573   67.017   1.8336   68.638   1.3530 -1.621597 2.278743 
1 1 1    3   26   25 o  143.003   0.9283  204.695   2.6548  205.384   3.7394  203.995   3.7697  143.246   1.3053  142.759   1.3203 0.4866180 1.856568 
1 1 1    3   26   26 o   89.888   1.0284   80.662   1.8171   82.165   2.8576   79.642   2.3545   90.579   1.5774   89.197   1.3198 1.382347 2.056706 
1 1 1    3   26   27 o   75.051   0.9134   56.305   1.3650   55.553   1.8403   57.223   2.0353   74.499   1.2351   75.603   1.3460 -1.104874 1.826823 
1 1 1    3   26   28 o   49.281   1.0497   24.295   1.0340   25.164   1.4928   23.494   1.4335   50.126   1.4891   48.435   1.4799 1.691525 2.099369 
1 1 1    3   26   29 o   51.877   0.9435   26.963   0.9782   26.393   1.4002   27.506   1.3672   51.340   1.3637   52.414   1.3042 -1.073956 1.886936 
1 1 1    3   26   30 o  100.545   0.8095  101.194   1.6273  101.333   2.3354  101.062   2.2686  100.611   1.1606  100.479   1.1289 0.1316681 1.619082 
1 1 1    3   26   31 o   17.982   2.2225   3.3477   0.7725   3.0329   1.1438   3.6117   1.0476   17.021   3.4802   18.942   2.7652 -1.920208 4.445015 
1 1 1    3   26   32 o  101.309   0.7831  102.754   1.5867  103.064   2.2522  102.448   2.2356  101.461   1.1099  101.157   1.1050 0.3034515 1.566188 
1 1 1    3   26   33 o   29.986   1.1711   9.0058   0.7019   9.4167   1.0139   8.6277   0.9726   30.642   1.6543   29.330   1.6581 1.311968 2.342234 
1 1 1    3   26   34 o   52.548   0.7656   27.638   0.8044   28.538   1.1504   26.777   1.1250   53.385   1.0775   51.711   1.0878 1.673908 1.531118 
1 1 1    3   26   35 o  104.573   0.7349  109.430   1.5352  110.953   2.2311  108.060   2.1158  105.261   1.0598  103.884   1.0183 1.376160 1.469764 
1 1 1    3   26   36 f   67.325   0.6484   45.342   0.8725   46.380   1.2626   44.393   1.2070   68.061   0.9276   66.589   0.9063 1.471764 1.296820 
1 1 1    3   26   37 o   7.6643   2.2084   0.2236   0.5333   0.3492   0.7763   0.1114   0.7339   8.0653   3.2120   7.2633   3.0317 0.8020248 4.416820 
1 1 1    3   26   38 o   94.118   0.6790   88.800   1.2761   87.256   1.8474   90.208   1.7648   93.330   0.9897   94.906   0.9298 -1.575256 1.357937 
1 1 1    3   26   39 o   89.015   0.6365   79.278   1.1291   78.353   1.5294   80.386   1.6740   88.451   0.8645   89.579   0.9344 -1.128838 1.272981 
1 1 1    3   26   40 o   48.436   0.6125   23.506   0.5915   23.468   0.8708   23.538   0.8060   48.397   0.8997   48.475   0.8313 -0.7858658E-01 1.224956 
1 1 1    3   26   41 o   34.181   0.7308   11.706   0.4993   12.108   0.7205   11.335   0.6926   34.745   1.0369   33.617   1.0301 1.127888 1.461576 
1 1 1    3   26   42 o   23.516   0.9035   5.5524   0.4242   5.6500   0.6203   5.4667   0.5814   23.708   1.3082   23.325   1.2464 0.3822193 1.806921 
1 1 1    3   26   43 o   16.198   1.2891   2.6327   0.4079   2.7578   0.6574   2.5544   0.5202   16.490   1.9933   15.907   1.6352 0.5831299 2.578226 
1 1 1    3   26   44 o   41.241   0.5430   16.998   0.4463   17.683   0.6646   16.436   0.6024   41.992   0.7913   40.491   0.7439 1.500999 1.086076 
1 1 1    3   26   45 o   8.7834   1.6622   0.8273   0.3246   0.3424   0.4801   1.2359   0.4407   6.7477   2.5674   10.819   2.1119 -4.071394 3.324388 
1 1 1    3   26   46 o   32.183   0.6314   10.394   0.4020   10.317   0.5301   10.499   0.6168   32.053   0.8269   32.312   0.9544 -0.2593346 1.262837 
1 1 1    3   26   47 o   9.3768   1.4905   0.9493   0.2713   0.8733   0.4114   1.0078   0.3609   9.0028   2.2811   9.7508   1.9192 -0.7479591 2.981061 
1 1 1    3   26   48 o   23.934   0.6725   5.7672   0.3217   5.4959   0.4483   6.0552   0.4620   23.352   0.9598   24.516   0.9422 -1.163059 1.344978 
1 1 1    3   26   49 o   5.5635   1.5829   0.1614   0.2734   0.2621   0.3845   0.0584   0.3889   5.9312   2.2864   5.1959   2.1897 0.7352591 3.165800 
1 1 1    3   26   50 o   25.987   0.5436   6.8552   0.2778   7.1237   0.3654   6.4878   0.4275   26.613   0.6866   25.360   0.8429 1.252760 1.087115 
1 1 1    3   26   51 o   28.739   0.4368   8.2647   0.2502   7.8522   0.3374   8.7689   0.3730   27.949   0.6035   29.528   0.6316 -1.579084 0.8736259 
1 1 1    3   26   52 o   11.167   0.8827   1.2881   0.1943   1.3355   0.2572   1.2249   0.2966   11.436   1.1246   10.899   1.3608 0.5362730 1.765322 
1 1 1    3   26   53 o   20.830   0.4560   4.3715   0.1897   4.4284   0.2768   4.3212   0.2604   20.954   0.6606   20.707   0.6287 0.2467747 0.9119470 
1 1 1    3   26   54 o   11.491   0.7157   1.3544   0.1642   1.4408   0.2326   1.2684   0.2320   11.866   0.9799   11.117   1.0433 0.7494154 1.431307 
1 1 1    3   26   55 o   3.8952   1.1480   0.0592   0.1491   0.0280   0.2088   0.0918   0.2130   3.7310   1.5897   4.0594   1.6568 -0.3284478 2.296067 
1 1 1    3   26   56 o   4.5751   1.1022   0.2059   0.1249   0.1154   0.1712   0.3089   0.1827   3.8861   1.5199   5.2640   1.5965 -1.377895 2.204304 
1 1 1    3   26   57 o   4.8048   1.0679   0.2473   0.1117   0.2109   0.1411   0.3084   0.1827   4.4028   1.4146   5.2069   1.6001 -0.8040953 2.135783 
1 1 1    3   26   58 o   7.2870   0.8701   0.5788   0.1234   0.5038   0.1699   0.6625   0.1796   6.7044   1.3141   7.8695   1.1409 -1.165155 1.740295 
1 1 1    3   26   59 o   6.8546   0.8279   0.5166   0.1108   0.4932   0.1589   0.5387   0.1547   6.6285   1.2444   7.0807   1.0923 -0.4521756 1.655838 
1 1 1    3   26   60 o   3.0964   0.9525   0.0146   0.1104  -0.0317   0.1728   0.0465   0.1435   3.0326   1.3630   3.1603   1.3309 -0.1277859 1.905050 
1 1 1    3   26   61 o   6.1808   0.8426   0.4104   0.1002   0.6318   0.1640   0.2788   0.1265   7.5367   1.0883   4.8249   1.2866 2.711796 1.685138 
1 1 1    3   26   62 o   7.8481   0.5748   0.6552   0.0887   0.7189   0.1412   0.6137   0.1139   8.1161   0.8700   7.5801   0.7514 0.5359406 1.149526 
1 1 1    3   26   63 f   3.7786   0.9832   0.1704   0.0980   0.1510   0.1363   0.1913   0.1411   3.6268   1.3715   3.9303   1.4093 -0.3035071 1.966478 
1 1 1    3   26   64 o   2.8918   0.8439   0.0581   0.0809   0.0093   0.1236   0.0948   0.1070   2.6826   1.1828   3.1011   1.2039 -0.4184461 1.687723 
1 1 1    3   26   65 o   3.0192   0.8660   0.0565   0.0814   0.1461   0.1323   0.0021   0.1032   3.5822   1.3523   2.4562   1.0822 1.126033 1.731956 
1 1 1    3   26   66 o   4.3676   0.7264   0.2329   0.0591   0.1830   0.1127   0.2519   0.0695   3.8686   1.2654   4.8665   0.7137 -0.9979255 1.452840 
1 1 1    3   26   67 o   2.5792   0.7599   0.0007   0.0687  -0.0729   0.0885   0.1118   0.1088   1.9132   0.8986   3.2452   1.2257 -1.331957 1.519823 
1 1 1    3   26   68 o   2.7869   0.7782   0.0656   0.0647   0.0417   0.0921   0.0889   0.0910   2.6021   1.0792   2.9717   1.1216 -0.3695633 1.556482 
1 1 1    3   26   69 o   2.2224   0.6841  -0.0100   0.0596   0.0444   0.0843  -0.0643   0.0842   2.5515   1.0418   1.8933   0.8869 0.6582346 1.368209 
1 1 1    3   26   70 o   4.4828   0.5613   0.2184   0.0493   0.2370   0.0723   0.2024   0.0673   4.6978   0.7695   4.2678   0.8174 0.4299974 1.122650 
1 1 1    3   27    0 o   42.918   1.5230   18.570   1.8388   18.570   1.8388   18.570   1.8388   42.918   2.1538   42.918   2.1538 0.000000 0.000000 
1 1 1    3   27    1 o  122.922   1.2623  149.398   3.0223  159.116   4.9302  143.547   3.8254  126.074   1.9553  119.769   1.5970 6.305420 2.524568 
1 1 1    3   27    2 f  169.168   1.0657  286.354   3.6056  285.565   5.0870  287.151   5.1113  168.934   1.5056  169.402   1.5086 -0.4680939 2.131401 
1 1 1    3   27    3 o   84.058   1.0840   70.648   1.8113   71.199   2.7204   70.210   2.4277   84.349   1.6126   83.767   1.4491 0.5820084 2.168013 
1 1 1    3   27    4 o   67.167   1.1162   45.162   1.4988   45.866   2.1010   44.431   2.1388   67.702   1.5517   66.633   1.6049 1.068954 2.232365 
1 1 1    3   27    5 o  160.902   1.1345  259.132   3.6497  261.129   5.1067  257.046   5.2181  161.537   1.5806  160.266   1.6280 1.271225 2.269076 
1 1 1    3   27    6 o   35.489   1.7658   12.623   1.2529   12.870   1.7587   12.368   1.7852   35.844   2.4533   35.135   2.5405 0.7086334 3.531695 
1 1 1    3   27    7 o  267.948   1.4217  718.733   7.6182  713.151   10.685  724.503   10.864  266.891   2.0018  269.004   2.0194 -2.112885 2.843444 
1 1 1    3   27    8 o   72.718   1.0555   52.915   1.5333   52.935   2.1170   52.894   2.2236   72.733   1.4553   72.702   1.5293 0.3065491E-01 2.111085 
1 1 1    3   27    9 o   79.737   1.0145   63.621   1.6151   63.630   2.2204   63.610   2.3535   79.745   1.3922   79.730   1.4759 0.1542664E-01 2.028912 
1 1 1    3   27   10 o   98.440   0.9307   96.957   1.8323   97.081   2.5817   96.832   2.6010   98.503   1.3104   98.376   1.3220 0.1266098 1.861421 
1 1 1    3   27   11 o   71.950   0.9877   51.794   1.4212   52.634   2.0222   50.973   1.9977   72.527   1.3941   71.373   1.3995 1.154198 1.975381 
1 1 1    3   27   12 o   67.954   1.0044   46.207   1.3650   45.674   1.9233   46.747   1.9375   67.560   1.4234   68.349   1.4174 -0.7893219 2.008752 
1 1 1    3   27   13 o   98.357   0.9064   96.777   1.7828   97.904   2.5473   95.695   2.4959   98.918   1.2876   97.796   1.2761 1.121422 1.812798 
1 1 1    3   27   14 o   61.165   1.1522   37.523   1.3943   36.927   2.1251   37.973   1.8476   60.734   1.7495   61.597   1.4998 -0.8630791 2.304354 
1 1 1    3   27   15 o  152.404   1.0949  231.794   3.3186  238.752   4.9959  226.299   4.4397  154.438   1.6175  150.369   1.4763 4.068878 2.189867 
1 1 1    3   27   16 o  194.649   1.1849  378.960   4.6033  374.090   6.2910  384.573   6.7536  193.310   1.6272  195.987   1.7230 -2.677078 2.369869 
1 1 1    3   27   17 o   26.583   2.1853   7.0732   1.1569   8.0452   1.6840   6.2045   1.5920   28.311   2.9741   24.855   3.2025 3.456160 4.370520 
1 1 1    3   27   18 o   47.010   1.3210   22.109   1.2325   21.943   1.6415   22.323   1.8659   46.812   1.7533   47.207   1.9763 -0.3954659 2.641955 
1 1 1    3   27   19 o   98.134   0.8891   96.335   1.7441   95.247   2.4229   97.505   2.5126   97.560   1.2417   98.708   1.2727 -1.147919 1.778124 
1 1 1    3   27   20 o   98.289   0.8790   96.683   1.7271   96.846   2.4065   96.511   2.4802   98.375   1.2231   98.203   1.2628 0.1726227 1.758058 
1 1 1    3   27   21 o   32.239   1.5024   10.400   0.9673   10.115   1.3259   10.723   1.4144   31.770   2.0867   32.708   2.1622 -0.9381752 3.004893 
1 1 1    3   27   22 o   52.869   1.0024   27.988   1.0591   27.821   1.5249   28.143   1.4721   52.716   1.4463   53.022   1.3882 -0.3068008 2.004750 
1 1 1    3   27   23 o   23.004   2.0893   5.2928   0.9588   5.7986   1.4120   4.8599   1.3062   24.020   2.9392   21.989   2.9701 2.031216 4.178596 
1 1 1    3   27   24 o  110.410   1.0587  122.072   2.3377  121.997   3.3187  122.146   3.2936  110.375   1.5034  110.444   1.4911 -0.6867981E-01 2.117406 
1 1 1    3   27   25 o   94.817   0.9075   89.997   1.7209   89.590   2.4263   90.409   2.4411   94.601   1.2824   95.032   1.2843 -0.4311829 1.814970 
1 1 1    3   27   26 o   32.483   1.5515   10.626   1.0022   10.179   1.4802   11.004   1.3619   31.844   2.3242   33.123   2.0558 -1.279108 3.102954 
1 1 1    3   27   27 o   39.620   1.2925   15.779   1.0215   14.813   1.4659   16.690   1.4242   38.435   1.9070   40.806   1.7451 -2.370842 2.584978 
1 1 1    3   27   28 o   64.257   0.9113   41.355   1.1696   41.165   1.6962   41.528   1.6149   64.113   1.3228   64.400   1.2538 -0.2868652 1.822552 
1 1 1    3   27   29 o   47.352   0.9977   22.507   0.9429   23.639   1.3167   21.315   1.3510   48.580   1.3552   46.124   1.4645 2.455662 1.995315 
1 1 1    3   27   30 o   38.786   1.0388   15.055   0.8052   14.588   1.1110   15.572   1.1686   38.154   1.4559   39.418   1.4823 -1.264137 2.077700 
1 1 1    3   27   31 o   38.734   1.0138   15.024   0.7849   14.693   1.0868   15.385   1.1348   38.289   1.4192   39.178   1.4482 -0.8892517 2.027660 
1 1 1    3   27   32 o   23.303   1.4545   5.4608   0.6768   5.8315   0.9601   5.0946   0.9543   24.093   1.9925   22.512   2.1194 1.580580 2.908981 
1 1 1    3   27   33 o   40.256   0.9067   16.237   0.7299   15.942   1.0261   16.539   1.0385   39.885   1.2863   40.626   1.2781 -0.7410240 1.813336 
1 1 1    3   27   34 o   23.924   1.3135   5.7538   0.6280   6.0495   0.8917   5.4628   0.8846   24.537   1.8171   23.312   1.8973 1.225067 2.627040 
1 1 1    3   27   35 o   9.8870   2.3289   0.9003   0.5500   1.2709   0.8086   0.5814   0.7502   11.122   3.3562   8.6525   3.2297 2.469089 4.657760 
1 1 1    3   27   36 o   82.584   0.6204   68.224   1.0239   69.954   1.4837   66.652   1.4147   83.581   0.8876   81.586   0.8670 1.994019 1.240775 
1 1 1    3   27   37 o   28.909   0.9354   8.3954   0.5401   8.1661   0.7773   8.6094   0.7509   28.524   1.3626   29.294   1.2817 -0.7701721 1.870731 
1 1 1    3   27   38 o   7.5101   2.1175   0.3012   0.4801   0.1876   0.7141   0.3949   0.6486   7.3478   3.0219   7.6725   2.9671 -0.3247185 4.235082 
1 1 1    3   27   39 o   17.910   1.3372   3.2241   0.4750   3.3506   0.7258   3.1294   0.6282   18.206   1.9933   17.614   1.7832 0.5922012 2.674474 
1 1 1    3   27   40 o   44.849   0.6141   20.115   0.5483   20.615   0.8202   19.710   0.7372   45.348   0.9043   44.350   0.8311 0.9978981 1.228225 
1 1 1    3   27   41 o   20.354   1.0234   4.1577   0.4110   4.2599   0.6388   4.0854   0.5369   20.556   1.5539   20.152   1.3322 0.4036636 2.046777 
1 1 1    3   27   42 o   28.067   0.8230   7.8902   0.4560   8.1186   0.7083   7.7285   0.5959   28.400   1.2471   27.733   1.0744 0.6674309 1.646054 
1 1 1    3   27   43 o   49.154   0.5117   24.186   0.5012   24.656   0.7443   23.796   0.6780   49.586   0.7505   48.723   0.6958 0.8632278 1.023391 
1 1 1    3   27   44 o   57.124   0.4883   32.720   0.5579   32.789   0.7865   32.651   0.7915   57.185   0.6877   57.063   0.6935 0.1223450 0.9766456 
1 1 1    3   27   45 o   15.303   1.2124   2.4216   0.3650   2.6374   0.4896   2.1517   0.5477   16.113   1.5194   14.492   1.8898 1.620759 2.424830 
1 1 1    3   27   46 o   7.4151   1.6575   0.5640   0.2752   0.6522   0.4072   0.4899   0.3734   7.8540   2.3838   6.9762   2.3037 0.8778653 3.315032 
1 1 1    3   27   47 o   6.6804   1.5713   0.4199   0.2516   0.6265   0.3761   0.2525   0.3385   7.6679   2.2838   5.6929   2.1588 1.975035 3.142605 
1 1 1    3   27   48 o   18.454   0.6528   3.4360   0.2408   3.6020   0.3443   3.2770   0.3369   18.892   0.9111   18.016   0.9350 0.8767204 1.305502 
1 1 1    3   27   49 o   29.108   0.4058   8.5428   0.2350   8.1477   0.3462   8.8802   0.3199   28.474   0.6079   29.742   0.5378 -1.268307 0.8116611 
1 1 1    3   27   50 o   10.080   1.1117   1.0549   0.2239   1.0721   0.3118   1.0366   0.3218   10.174   1.5321   9.9863   1.6113 0.1881151 2.223368 
1 1 1    3   27   51 o   20.606   0.5532   4.2859   0.2261   4.2377   0.3001   4.3492   0.3437   20.486   0.7325   20.726   0.8291 -0.2397823 1.106372 
1 1 1    3   27   52 o   5.3599   1.3445   0.2789   0.1831   0.3419   0.2501   0.2061   0.2688   5.7067   1.8855   5.0131   1.9172 0.6936665 2.689011 
1 1 1    3   27   53 o   6.5819   1.2097   0.4843   0.1608   0.4752   0.2316   0.4928   0.2233   6.5159   1.7425   6.6479   1.6784 -0.1320066 2.419421 
1 1 1    3   27   54 o   18.202   0.4102   3.3475   0.1491   3.0981   0.2081   3.6105   0.2137   17.501   0.5946   18.903   0.5653 -1.402309 0.8204141 
1 1 1    3   27   55 o   8.6660   0.7843   0.7861   0.1358   0.8319   0.1959   0.7438   0.1884   8.9120   1.0993   8.4199   1.1188 0.4920597 1.568506 
1 1 1    3   27   56 o   5.9833   0.9962   0.4064   0.1176   0.4486   0.1651   0.3629   0.1674   6.3293   1.3447   5.6373   1.4701 0.6919298 1.992315 
1 1 1    3   27   57 o   8.4238   0.6341   0.7364   0.1053   0.7121   0.1367   0.7718   0.1649   8.2819   0.8254   8.5656   0.9627 -0.2836800 1.268117 
1 1 1    3   27   58 o   3.9207   0.9417   0.1652   0.0950   0.2351   0.1213   0.0544   0.1527   4.5385   1.2806   3.3029   1.3811 1.235574 1.883462 
1 1 1    3   27   59 o   2.9727   0.9215   0.0010   0.1052  -0.0276   0.1449   0.0328   0.1529   2.7967   1.2528   3.1487   1.3516 -0.3520296 1.842918 
1 1 1    3   27   60 o   15.709   0.3524   2.7017   0.0960   2.1603   0.1790   2.9203   0.1137   14.424   0.6203   16.995   0.3346 -2.570288 0.7047988 
1 1 1    3   27   61 o   3.2759   0.9537   0.0943   0.1005   0.0627   0.1605   0.1147   0.1289   3.2055   1.3806   3.3462   1.3162 -0.1407092 1.907482 
1 1 1    3   27   62 o   4.1339   0.8712   0.1863   0.0839   0.3435   0.1318   0.0789   0.1089   5.2733   1.2642   2.9946   1.1992 2.278703 1.742487 
1 1 1    3   27   63 o   3.2787   0.8672   0.1157   0.0777   0.0856   0.1159   0.1402   0.1046   3.0827   1.2361   3.4746   1.2167 -0.3919730 1.734487 
1 1 1    3   27   64 o   2.4100   0.7232   0.0230   0.0605   0.0187   0.0826   0.0281   0.0890   2.3445   0.9994   2.4756   1.0455 -0.1310992 1.446350 
1 1 1    3   27   65 o   2.7974   0.7900   0.0649   0.0672   0.0467   0.0993   0.0803   0.0913   2.6983   1.1199   2.8965   1.1145 -0.1981397 1.579950 
1 1 1    3   27   66 o   3.3374   0.7271   0.1276   0.0590   0.0493   0.0886   0.1900   0.0791   2.6270   1.0696   4.0479   0.9852 -1.420878 1.454240 
1 1 1    3   27   67 o   2.5044   0.7356   0.0306   0.0624  -0.0092   0.0899   0.0676   0.0867   2.2489   0.9980   2.7599   1.0810 -0.5109766 1.471273 
1 1 1    3   27   68 o   2.9931   0.7394   0.0972   0.0550   0.0777   0.0798   0.1149   0.0760   2.8072   1.0522   3.1790   1.0390 -0.3718336 1.478782 
1 1 1    3   27   69 o   2.4205   0.6775   0.0371   0.0508   0.0796   0.0730  -0.0028   0.0707   2.7870   1.0123   2.0540   0.9006 0.7330468 1.354941 
1 1 1    3   28    0 o   70.543   1.1325   49.861   2.2570   49.861   2.2570   49.861   2.2570   70.543   1.6016   70.543   1.6016 0.000000 0.000000 
1 1 1    3   28    1 o   85.349   0.9702   72.878   1.6541   73.134   2.4019   72.648   2.2812   85.490   1.4048   85.208   1.3386 0.2814789 1.940468 
1 1 1    3   28    2 o  182.379   1.0767  332.808   3.9266  329.300   5.4892  336.483   5.6192  181.396   1.5130  183.362   1.5323 -1.965820 2.153407 
1 1 1    3   28    3 o   79.493   0.9647   63.239   1.5333   63.522   2.1433   62.943   2.1945   79.676   1.3450   79.311   1.3835 0.3654404 1.929492 
1 1 1    3   28    4 o  111.194   1.0820  123.731   2.4036  123.521   3.3207  123.962   3.4834  111.097   1.4945  111.291   1.5650 -0.1940002 2.163968 
1 1 1    3   28    5 o  100.325   1.0695  100.614   2.1336   99.661   2.8613  101.807   3.2020   99.794   1.4336  100.855   1.5874 -1.060532 2.138966 
1 1 1    3   28    6 o   73.973   1.0347   54.861   1.5166   55.507   2.0187   54.024   2.2980   74.478   1.3552   73.468   1.5640 1.009880 2.069452 
1 1 1    3   28    7 f  161.315   1.1077  260.476   3.5733  261.527   5.0212  259.397   5.0861  161.646   1.5531  160.984   1.5797 0.6618347 2.215333 
1 1 1    3   28    8 o  100.876   0.9298  101.759   1.8682  101.089   2.5263  102.568   2.7753  100.513   1.2567  101.240   1.3707 -0.7268448 1.859573 
1 1 1    3   28    9 o   89.602   0.9041   80.332   1.6201   79.537   2.2829   81.139   2.2995   89.155   1.2803   90.049   1.2768 -0.8938751 1.808160 
1 1 1    3   28   10 o  125.471   0.9037  157.530   2.2678  157.862   3.2193  157.203   3.1950  125.602   1.2816  125.340   1.2746 0.2617950 1.807460 
1 1 1    3   28   11 o   54.606   1.0984   29.856   1.1991   30.205   1.6788   29.493   1.7133   54.933   1.5280   54.280   1.5782 0.6527748 2.196743 
1 1 1    3   28   12 o   78.000   0.9008   60.874   1.4051   59.544   1.9754   62.236   1.9991   77.138   1.2804   78.862   1.2675 -1.724632 1.801657 
1 1 1    3   28   13 o   47.576   1.1572   22.672   1.1004   23.623   1.5556   21.720   1.5568   48.576   1.6012   46.577   1.6713 1.999836 2.314497 
1 1 1    3   28   14 o   53.202   1.0546   28.333   1.1221   28.103   1.5844   28.564   1.5894   52.986   1.4951   53.418   1.4877 -0.4327087 2.109121 
1 1 1    3   28   15 o  107.584   0.8475  115.803   1.8233  116.847   2.6027  114.797   2.5549  108.059   1.2043  107.108   1.1927 0.9513016 1.694929 
1 1 1    3   28   16 o   83.685   0.8491   70.038   1.4206   68.335   1.9788   71.848   2.0408   82.637   1.1973   84.734   1.2042 -2.097191 1.698138 
1 1 1    3   28   17 o  134.993   0.9021  182.430   2.4337  181.027   3.5031  183.740   3.3835  134.488   1.3024  135.497   1.2486 -1.008591 1.804192 
1 1 1    3   28   18 o   64.587   0.9011   41.731   1.1636   43.126   1.6652   40.400   1.6267   65.642   1.2684   63.533   1.2802 2.108753 1.802178 
1 1 1    3   28   19 o   45.167   1.3106   20.452   1.1830   20.831   1.6509   20.053   1.6960   45.598   1.8102   44.735   1.8956 0.8628693 2.621144 
1 1 1    3   28   20 o   29.250   1.8917   8.5025   1.1003   7.4309   1.4772   9.8382   1.6492   27.199   2.7154   31.301   2.6344 -4.101324 3.783341 
1 1 1    3   28   21 o   19.633   2.6553   4.0998   1.0052   5.8497   1.4249   2.3663   1.4182   24.120   2.9537   15.145   4.4135 8.974480 5.310691 
1 1 1    3   28   22 o  105.915   0.9744  112.206   2.0569  110.972   2.7875  113.679   3.0476  105.282   1.3238  106.548   1.4301 -1.266022 1.948801 
1 1 1    3   28   23 o   82.487   0.9076   68.120   1.4970   68.130   2.0997   68.110   2.1350   82.494   1.2726   82.480   1.2943 0.1419067E-01 1.815133 
1 1 1    3   28   24 o   16.905   2.7051   2.9772   0.9051   3.9995   1.3246   2.0819   1.2396   19.615   3.5028   14.194   4.1231 5.420259 5.410150 
1 1 1    3   28   25 o   90.405   0.8680   81.795   1.5691   84.456   2.2438   79.247   2.1951   91.844   1.2215   88.965   1.2337 2.878693 1.736098 
1 1 1    3   28   26 o   88.373   0.7707   78.156   1.3614   78.877   1.9625   77.487   1.8902   88.765   1.1055   87.982   1.0742 0.7833633 1.541405 
1 1 1    3   28   27 o   81.533   0.8267   66.503   1.3443   65.792   1.8291   67.339   1.9825   81.063   1.1282   82.003   1.2088 -0.9402542 1.653496 
1 1 1    3   28   28 o  104.137   0.8138  108.403   1.6867  110.495   2.5227  106.712   2.2683  105.037   1.2009  103.236   1.0986 1.801010 1.627561 
1 1 1    3   28   29 o   25.705   1.4163   6.6604   0.7253   6.2896   1.0539   6.9941   0.9997   25.016   2.1065   26.393   1.8938 -1.376541 2.832634 
1 1 1    3   28   30 o   35.346   1.0747   12.512   0.7567   12.702   1.1249   12.355   1.0227   35.587   1.5805   35.105   1.4566 0.4815063 2.149353 
1 1 1    3   28   31 o   47.521   0.8560   22.657   0.8119   22.071   1.1777   23.189   1.1209   46.931   1.2547   48.111   1.1649 -1.180481 1.712058 
1 1 1    3   28   32 o   17.202   1.8871   2.9974   0.6463   2.9179   0.9536   3.0649   0.8789   16.981   2.8078   17.424   2.5220 -0.4423809 3.774139 
1 1 1    3   28   33 o   67.655   0.7062   45.861   0.9549   45.473   1.3728   46.225   1.3291   67.376   1.0188   67.935   0.9782 -0.5589981 1.412396 
1 1 1    3   28   34 o   47.286   0.7623   22.427   0.7184   22.155   1.0579   22.659   0.9786   47.016   1.1251   47.557   1.0288 -0.5410614 1.524557 
1 1 1    3   28   35 o   55.396   0.6749   30.749   0.7472   32.367   1.0618   29.162   1.0516   56.842   0.9340   53.950   0.9746 2.891777 1.349897 
1 1 1    3   28   36 o   80.706   0.6669   65.275   1.0765   64.740   1.5246   65.808   1.5202   80.375   0.9484   81.037   0.9380 -0.6622238 1.333878 
1 1 1    3   28   37 o   31.122   0.8732   9.7250   0.5435   9.9320   0.7727   9.5224   0.7645   31.450   1.2284   30.793   1.2414 0.6567497 1.746437 
1 1 1    3   28   38 o   15.746   1.5969   2.5760   0.4783   1.9239   0.6678   3.2631   0.6855   13.527   2.5614   17.966   1.9077 -4.439509 3.193748 
1 1 1    3   28   39 o   9.1860   2.1677   0.8208   0.4823   0.4887   0.7252   1.0841   0.6457   8.2064   3.1458   10.166   2.9832 -1.959169 4.335406 
1 1 1    3   28   40 o   15.997   1.2523   2.5785   0.3996   2.8341   0.5885   2.3599   0.5444   16.730   1.7588   15.264   1.7832 1.466185 2.504638 
1 1 1    3   28   41 o   22.476   0.9246   4.9688   0.4085   5.7675   0.6556   4.4620   0.5223   23.907   1.3711   21.045   1.2408 2.862097 1.849234 
1 1 1    3   28   42 o   15.149   1.1589   2.3399   0.3490   2.2008   0.5130   2.4597   0.4761   14.714   1.7433   15.585   1.5274 -0.8708963 2.317710 
1 1 1    3   28   43 o   17.401   0.9021   3.0518   0.3132   3.1737   0.4622   2.9484   0.4259   17.717   1.3045   17.085   1.2464 0.6323566 1.804206 
1 1 1    3   28   44 o   11.230   1.5379   1.3509   0.3350   1.5145   0.4534   1.1542   0.4972   12.146   1.8666   10.314   2.4446 1.831709 3.075724 
1 1 1    3   28   45 o   7.4791   1.5745   0.5923   0.2617   0.3945   0.3822   0.7668   0.3591   6.5270   2.3213   8.4313   2.1279 -1.904313 3.149083 
1 1 1    3   28   46 f   21.268   0.5883   4.4929   0.2484   5.1100   0.3800   4.0324   0.3283   22.524   0.8435   20.012   0.8202 2.511477 1.176591 
1 1 1    3   28   47 o   26.979   0.5003   7.3252   0.2698   7.3521   0.3747   7.2963   0.3886   27.034   0.6931   26.924   0.7217 0.1096306 1.000597 
1 1 1    3   28   48 o   15.974   0.6392   2.5954   0.2025   2.4577   0.3020   2.7077   0.2728   15.573   0.9697   16.374   0.8331 -0.8013630 1.278417 
1 1 1    3   28   49 o   17.870   0.5264   3.2354   0.1857   3.1409   0.2844   3.3055   0.2451   17.628   0.8068   18.112   0.6765 -0.4847469 1.052899 
1 1 1    3   28   50 f   15.392   0.6377   2.3903   0.1954   2.2491   0.2613   2.5691   0.2942   14.886   0.8778   15.897   0.9252 -1.010710 1.275377 
1 1 1    3   28   51 o   22.396   0.4031   5.0588   0.1800   5.1224   0.2462   4.9858   0.2640   22.555   0.5458   22.238   0.5935 0.3167057 0.8062997 
1 1 1    3   28   52 o   10.261   0.8206   1.0960   0.1681   1.0179   0.2375   1.1743   0.2378   9.8797   1.2020   10.642   1.1174 -0.7617683 1.641172 
1 1 1    3   28   53 o   6.7117   1.1858   0.5055   0.1589   0.6033   0.2376   0.4265   0.2136   7.2978   1.6643   6.1257   1.6896 1.172057 2.371688 
1 1 1    3   28   54 o   10.395   0.7372   1.1522   0.1494   0.9993   0.2279   1.2675   0.1979   9.7169   1.1728   11.073   0.8936 -1.355586 1.474442 
1 1 1    3   28   55 o   9.5404   0.6625   0.9581   0.1240   0.7453   0.1739   1.1783   0.1769   8.4091   1.0340   10.672   0.8286 -2.262751 1.325084 
1 1 1    3   28   56 o   11.313   0.4760   1.3131   0.1076   1.2866   0.1493   1.3418   0.1554   11.197   0.6665   11.429   0.6798 -0.2317896 0.9520418 
1 1 1    3   28   57 o   10.587   0.4414   1.1375   0.0929   1.0274   0.1236   1.2804   0.1409   10.008   0.6175   11.166   0.6308 -1.158227 0.8827557 
1 1 1    3   28   58 o   5.0588   0.9114   0.3073   0.0935   0.3551   0.1253   0.2471   0.1404   5.5718   1.1624   4.5457   1.4041 1.026150 1.822866 
1 1 1    3   28   59 o   6.4464   0.5678   0.4012   0.0636   0.3613   0.0724   0.5373   0.1337   5.8940   0.6139   6.9987   0.9554 -1.104704 1.135615 
1 1 1    3   28   60 o   3.4171   0.9553   0.1207   0.0964   0.0983   0.1522   0.1357   0.1245   3.3498   1.3881   3.4844   1.3128 -0.1346519 1.910619 
1 1 1    3   28   61 o   3.3004   0.8929   0.1070   0.0820   0.1611   0.1285   0.0698   0.1065   3.6883   1.3424   2.9125   1.1777 0.7758482 1.785790 
1 1 1    3   28   62 o   4.6764   0.7891   0.2623   0.0713   0.2505   0.1167   0.2694   0.0900   4.4964   1.2518   4.8565   0.9610 -0.3601475 1.578154 
1 1 1    3   28   63 o   2.6143   0.7790   0.0276   0.0723  -0.0326   0.1085   0.0757   0.0970   2.3329   1.0610   2.8956   1.1410 -0.5626936 1.558082 
1 1 1    3   28   64 o   3.9419   0.7572   0.1791   0.0598   0.2067   0.0979   0.1627   0.0754   4.1423   1.1446   3.7416   0.9918 0.4006391 1.514493 
1 1 1    3   28   65 o   3.1993   0.7410   0.1179   0.0548   0.0949   0.0900   0.1315   0.0690   3.0207   1.1203   3.3779   0.9701 -0.3571241 1.481914 
1 1 1    3   28   66 o   3.2329   0.7538   0.1180   0.0591   0.1587   0.0809   0.0714   0.0866   3.6746   1.0487   2.7913   1.0830 0.8832784 1.507537 
1 1 1    3   28   67 o   3.1304   0.7305   0.1088   0.0529   0.0931   0.0704   0.1291   0.0800   2.9209   1.0003   3.3399   1.0648 -0.4189980 1.460985 
1 1 1    3   28   68 o   2.4167   0.6880   0.0377   0.0525   0.0044   0.0765   0.0674   0.0722   2.1758   0.9453   2.6576   0.9999 -0.4818094 1.375960 
1 1 1    3   29    0 o   73.170   1.2141   53.660   2.5097   53.660   2.5097   53.660   2.5097   73.170   1.7171   73.170   1.7171 0.000000 0.000000 
1 1 1    3   29    1 o   36.657   1.4833   13.457   1.0871   12.995   1.5210   13.939   1.5543   36.014   2.1117   37.299   2.0836 -1.285637 2.966547 
1 1 1    3   29    2 o   78.412   0.9122   61.533   1.4301   63.525   2.0289   59.566   2.0162   79.675   1.2732   77.150   1.3067 2.524284 1.824437 
1 1 1    3   29    3 o  110.611   0.9061  122.500   2.0004  123.457   2.7478  121.420   2.9179  111.074   1.2369  110.148   1.3245 0.9257278 1.812257 
1 1 1    3   29    4 o  100.731   0.9706  101.439   1.9447  100.512   2.6105  102.596   2.9149  100.218   1.3024  101.244   1.4395 -1.025536 1.941288 
1 1 1    3   29    5 o  144.303   0.9631  208.405   2.7766  208.375   4.0204  208.432   3.8393  144.290   1.3932  144.315   1.3302 -0.2505493E-01 1.926199 
1 1 1    3   29    6 o   46.082   1.1736   21.263   1.0814   21.770   1.5314   20.759   1.5273   46.631   1.6420   45.533   1.6772 1.097286 2.347166 
1 1 1    3   29    7 o   98.804   0.8915   97.532   1.7528   96.148   2.3560   99.249   2.6232   98.023   1.2018   99.585   1.3171 -1.561737 1.782967 
1 1 1    3   29    8 o   77.276   0.8817   59.756   1.3626   60.519   1.9338   59.004   1.9202   77.766   1.2434   76.786   1.2503 0.9795456 1.763331 
1 1 1    3   29    9 o   55.410   1.0197   30.736   1.1298   31.427   1.5984   30.046   1.5971   56.033   1.4263   54.787   1.4576 1.246738 2.039338 
1 1 1    3   29   10 o   84.174   0.8490   70.902   1.4292   70.805   2.0207   71.000   2.0218   84.116   1.2012   84.232   1.2001 -0.1158218 1.697965 
1 1 1    3   29   11 o  106.970   0.8388  114.504   1.7945  114.957   2.5472  114.057   2.5284  107.180   1.1883  106.760   1.1841 0.4201126 1.677560 
1 1 1    3   29   12 o  108.536   0.8340  117.858   1.8102  119.547   2.5866  116.238   2.5342  109.298   1.1833  107.775   1.1757 1.522758 1.668058 
1 1 1    3   29   13 o   68.489   0.8800   46.948   1.2054   47.154   1.6999   46.739   1.7094   68.641   1.2383   68.337   1.2507 0.3037567 1.760030 
1 1 1    3   29   14 o   16.999   2.6997   3.0273   0.8982   2.5393   1.2572   3.5362   1.2838   15.571   4.0129   18.427   3.6123 -2.855956 5.399334 
1 1 1    3   29   15 o   97.441   0.8778   95.008   1.7098   95.798   2.4622   94.272   2.3761   97.831   1.2584   97.051   1.2241 0.7798157 1.755576 
1 1 1    3   29   16 o   71.977   0.9402   51.896   1.3480   51.481   1.9939   52.245   1.8295   71.708   1.3903   72.246   1.2662 -0.5376816 1.880420 
1 1 1    3   29   17 o   26.361   1.7568   6.9784   0.9244   6.9420   1.3488   7.0106   1.2693   26.293   2.5650   26.429   2.4013 -0.1364002 3.513610 
1 1 1    3   29   18 o   69.646   0.8996   48.536   1.2520   49.044   1.8123   48.073   1.7316   69.993   1.2946   69.299   1.2494 0.6943054 1.799154 
1 1 1    3   29   19 o   57.237   1.0221   32.806   1.1662   32.833   1.7205   32.782   1.5862   57.255   1.5025   57.218   1.3861 0.3772736E-01 2.044204 
1 1 1    3   29   20 o   54.507   1.0415   29.742   1.1351   29.097   1.5830   30.425   1.6285   53.898   1.4685   55.115   1.4773 -1.216442 2.082996 
1 1 1    3   29   21 o   49.142   1.0465   24.146   1.0272   25.050   1.4995   23.346   1.4100   50.006   1.4994   48.277   1.4603 1.728191 2.093016 
1 1 1    3   29   22 o   57.133   0.8934   32.690   1.0207   32.223   1.4490   33.151   1.4381   56.726   1.2772   57.539   1.2497 -0.8130569 1.786874 
1 1 1    3   29   23 o   48.164   1.0196   23.261   0.9813   24.233   1.3805   22.269   1.3950   49.184   1.4034   47.144   1.4795 2.039375 2.039252 
1 1 1    3   29   24 o   48.569   1.0799   23.493   1.0392   24.704   1.5977   22.604   1.3683   49.641   1.6093   47.496   1.4404 2.144684 2.159728 
1 1 1    3   29   25 o   77.476   0.8092   60.108   1.2537   61.343   1.7773   58.886   1.7687   78.269   1.1354   76.684   1.1533 1.585228 1.618363 
1 1 1    3   29   26 o   75.301   0.8086   56.470   1.2017   54.918   1.5673   58.683   1.8721   74.061   1.0581   76.541   1.2230 -2.480553 1.617148 
1 1 1    3   29   27 o   35.767   1.0951   12.858   0.7804   14.171   1.1053   11.554   1.1020   37.596   1.4700   33.938   1.6236 3.657963 2.190184 
1 1 1    3   29   28 o   20.271   1.6777   4.1404   0.6796   4.1879   0.9449   4.0895   0.9781   20.395   2.3166   20.147   2.4274 0.2477036 3.355402 
1 1 1    3   29   29 o   28.171   1.2097   7.9672   0.6813   7.9016   0.9474   8.0375   0.9804   28.053   1.6886   28.290   1.7327 -0.2372875 2.419423 
1 1 1    3   29   30 o   92.238   0.6943   85.217   1.2807   86.256   1.8073   84.169   1.8152   92.804   0.9737   91.672   0.9901 1.131973 1.388640 
1 1 1    3   29   31 o   76.760   0.7396   59.028   1.1353   58.225   1.5994   59.843   1.6119   76.234   1.0490   77.287   1.0428 -1.053192 1.479116 
1 1 1    3   29   32 o   39.446   0.8166   15.596   0.6441   15.526   0.8990   15.670   0.9232   39.356   1.1421   39.535   1.1675 -0.1787834 1.633264 
1 1 1    3   29   33 f   8.2713   2.2485   0.4378   0.5344   0.7111   0.7580   0.1678   0.7535   9.0670   3.2646   7.4756   3.0929 1.591392 4.497080 
1 1 1    3   29   34 o   37.382   0.7880   14.021   0.5886   13.225   0.8284   14.831   0.8364   36.308   1.1408   38.455   1.0875 -2.146984 1.576061 
1 1 1    3   29   35 o   35.678   0.7990   12.779   0.5692   12.704   0.8282   12.845   0.7835   35.576   1.1640   35.780   1.0949 -0.2043152 1.598022 
1 1 1    3   29   36 o   20.352   1.1945   4.1463   0.4836   4.4760   0.7313   3.8901   0.6447   21.061   1.7362   19.644   1.6410 1.417356 2.388994 
1 1 1    3   29   37 o   58.721   0.5804   34.547   0.6812   34.853   0.9842   34.266   0.9437   58.967   0.8345   58.474   0.8069 0.4937973 1.160845 
1 1 1    3   29   38 o   32.734   0.7373   10.780   0.4813   10.501   0.7024   11.027   0.6609   32.328   1.0863   33.141   0.9971 -0.8130417 1.474519 
1 1 1    3   29   39 o   45.106   0.5711   20.434   0.5146   19.668   0.7366   21.165   0.7192   44.275   0.8319   45.938   0.7828 -1.662594 1.142240 
1 1 1    3   29   40 o   12.529   1.7260   1.8096   0.3943   1.2002   0.6677   2.1358   0.4885   10.553   3.0135   14.504   1.6839 -3.950829 3.452044 
1 1 1    3   29   41 o   8.1384   1.8188   0.6855   0.3311   0.7189   0.4733   0.6535   0.4632   8.2968   2.5808   7.9801   2.5634 0.3166757 3.637547 
1 1 1    3   29   42 o   29.432   0.5893   8.7038   0.3460   8.7494   0.5090   8.6647   0.4717   29.498   0.8627   29.365   0.8031 0.1323490 1.178667 
1 1 1    3   29   43 o   22.465   0.9033   5.1164   0.3775   5.1164   0.4568   5.1163   0.6701   22.522   1.0142   22.409   1.4952 0.1130352 1.806694 
1 1 1    3   29   44 o   17.593   0.7984   3.1246   0.2788   3.6876   0.4063   2.6237   0.3832   19.098   1.0636   16.087   1.1911 3.011209 1.596888 
1 1 1    3   29   45 o   16.825   0.7346   2.8733   0.2454   2.8069   0.3672   2.9270   0.3300   16.635   1.1037   17.014   0.9698 -0.3796864 1.469226 
1 1 1    3   29   46 o   17.396   0.6369   3.0652   0.2204   3.0048   0.3269   3.1156   0.2985   17.228   0.9487   17.564   0.8498 -0.3359699 1.273712 
1 1 1    3   29   47 o   14.553   0.6916   2.1427   0.2006   2.2314   0.2983   2.0695   0.2711   14.821   1.0063   14.286   0.9489 0.5355949 1.383158 
1 1 1    3   29   48 o   20.914   0.4614   4.4164   0.1919   4.3272   0.2856   4.4898   0.2590   20.712   0.6894   21.116   0.6133 -0.4046364 0.9227301 
1 1 1    3   29   49 o   12.382   0.6672   1.5541   0.1634   1.6151   0.2524   1.5102   0.2144   12.575   1.0037   12.190   0.8793 0.3855505 1.334355 
1 1 1    3   29   50 o   6.0211   1.1793   0.3400   0.1753   0.0132   0.2375   0.7314   0.2599   3.9057   1.6807   8.1366   1.6547 -4.230955 2.358563 
1 1 1    3   29   51 o   35.995   0.3094   13.035   0.2225   12.993   0.3081   13.080   0.3218   35.940   0.4286   36.050   0.4463 -0.1107559 0.6187533 
1 1 1    3   29   52 o   6.7461   1.1050   0.5106   0.1468   0.4149   0.2008   0.6205   0.2153   6.0341   1.6268   7.4582   1.4959 -1.424081 2.210044 
1 1 1    3   29   53 o   9.2070   0.8524   0.9132   0.1543   0.7392   0.2195   1.0835   0.2171   8.2689   1.3271   10.145   1.0700 -1.876187 1.704753 
1 1 1    3   29   54 o   4.8547   1.2220   0.2610   0.1497   0.2624   0.2072   0.2594   0.2165   4.8534   1.7110   4.8560   1.7453 -0.2603531E-02 2.444049 
1 1 1    3   29   55 o   11.134   0.6475   1.3090   0.1407   1.2801   0.2230   1.3281   0.1812   10.967   1.0167   11.300   0.8020 -0.3331881 1.294913 
1 1 1    3   29   56 o   9.8385   0.4963   1.0030   0.0974   0.9220   0.1369   1.0862   0.1387   9.4236   0.7262   10.253   0.6765 -0.8296909 0.9925023 
1 1 1    3   29   57 o   7.5460   0.5826   0.6003   0.0873   0.5681   0.1159   0.6425   0.1329   7.3314   0.7903   7.7606   0.8562 -0.4292684 1.165129 
1 1 1    3   29   58 o   9.7439   0.4192   0.9517   0.0802   0.7804   0.1027   1.2194   0.1284   8.6610   0.5928   10.827   0.5928 -2.165846 0.8383449 
1 1 1    3   29   59 o   3.4271   0.8714   0.1175   0.0811   0.2129   0.1202   0.0379   0.1098   4.1286   1.3037   2.7256   1.1567 1.403067 1.742872 
1 1 1    3   29   60 o   2.2674   0.7376  -0.0478   0.0770  -0.0725   0.1121  -0.0258   0.1059   2.1981   1.0284   2.3367   1.0576 -0.1385622 1.475160 
1 1 1    3   29   61 o   6.9232   0.5160   0.4959   0.0687   0.5672   0.1171   0.4586   0.0848   7.2417   0.8082   6.6046   0.6417 0.6371145 1.031932 
1 1 1    3   29   62 o   2.5922   0.7357   0.0494   0.0593   0.0739   0.0808   0.0209   0.0872   2.7767   1.0542   2.4077   1.0266 0.3689706 1.471445 
1 1 1    3   29   63 o   3.0393   0.8082   0.0924   0.0674   0.1202   0.0971   0.0665   0.0936   3.2778   1.1698   2.8007   1.1155 0.4770932 1.616347 
1 1 1    3   29   64 o   2.3848   0.7177   0.0189   0.0590   0.0389   0.0930   0.0054   0.0763   2.5892   1.0797   2.1804   0.9457 0.4087708 1.435324 
1 1 1    3   29   65 o   2.1338   0.6677  -0.0176   0.0575   0.0261   0.0835  -0.0570   0.0793   2.4065   1.0144   1.8611   0.8686 0.5453652 1.335423 
1 1 1    3   29   66 o   2.3736   0.7180   0.0174   0.0608   0.0290   0.0859   0.0057   0.0860   2.4522   1.0310   2.2949   0.9996 0.1573341 1.436072 
1 1 1    3   29   67 o   4.2908   0.6144   0.2070   0.0509   0.2085   0.0718   0.2054   0.0721   4.3107   0.8636   4.2709   0.8742 0.3975010E-01 1.228883 
1 1 1    3   30    0 o   63.758   0.9751   40.728   1.7566   40.728   1.7566   40.728   1.7566   63.758   1.3790   63.758   1.3790 0.000000 0.000000 
1 1 1    3   30    1 o  127.735   0.9521  163.475   2.4208  164.961   3.2761  161.688   3.5928  128.381   1.2759  127.089   1.4135 1.292534 1.904202 
1 1 1    3   30    2 o   44.506   1.2088   19.786   1.0702   19.356   1.4335   20.327   1.6085   43.964   1.6303   45.047   1.7853 -1.082970 2.417697 
1 1 1    3   30    3 o   62.008   0.9981   38.428   1.2367   40.265   1.7924   36.759   1.7087   63.420   1.4131   60.596   1.4099 2.824043 1.996142 
1 1 1    3   30    4 o   51.378   1.0443   26.422   1.0724   26.256   1.4876   26.602   1.5473   51.211   1.4524   51.545   1.5009 -0.3344154 2.088619 
1 1 1    3   30    5 o   56.433   0.9727   31.884   1.0978   32.133   1.5444   31.629   1.5607   56.657   1.3629   56.210   1.3883 0.4467545 1.945473 
1 1 1    3   30    6 o  113.694   0.8509  129.411   1.9341  132.307   2.7237  126.465   2.7470  114.979   1.1845  112.409   1.2219 2.570145 1.701733 
1 1 1    3   30    7 o   89.999   0.8533   81.058   1.5359   80.061   2.1606   82.076   2.1837   89.439   1.2079   90.558   1.2057 -1.118942 1.706660 
1 1 1    3   30    8 o   24.482   1.9237   6.0283   0.9383   5.3756   1.3175   6.7000   1.3365   23.130   2.8481   25.834   2.5868 -2.703428 3.847497 
1 1 1    3   30    9 o  153.963   0.9939  237.356   3.0599  239.496   4.3032  235.167   4.3519  154.667   1.3911  153.259   1.4198 1.407990 1.987714 
1 1 1    3   30   10 o  131.835   0.9308  173.993   2.4542  171.949   3.4702  176.039   3.4713  131.059   1.3239  132.610   1.3088 -1.551086 1.861646 
1 1 1    3   30   11 o   39.066   1.3926   15.307   1.0816   15.221   1.6184   15.376   1.4539   38.962   2.0769   39.170   1.8559 -0.2081909 2.785259 
1 1 1    3   30   12 o   55.714   1.0502   31.094   1.1692   30.870   1.6870   31.300   1.6218   55.519   1.5193   55.909   1.4504 -0.3892288 2.100468 
1 1 1    3   30   13 o   78.702   0.9111   62.026   1.4327   61.593   2.0682   62.426   1.9866   78.435   1.3184   78.969   1.2578 -0.5331497 1.822149 
1 1 1    3   30   14 o   64.921   0.9629   42.187   1.2500   43.039   1.7888   41.373   1.7476   65.562   1.3642   64.281   1.3593 1.281525 1.925817 
1 1 1    3   30   15 o   34.936   1.4090   12.226   0.9839   12.715   1.4210   11.775   1.3636   35.606   1.9954   34.266   1.9898 1.340343 2.817904 
1 1 1    3   30   16 o   24.879   1.9633   6.2882   0.9647   5.7411   1.4440   6.7293   1.2966   23.878   3.0237   25.880   2.5050 -2.001581 3.926559 
1 1 1    3   30   17 o   37.894   1.2805   14.363   0.9688   15.585   1.4053   13.257   1.3375   39.427   1.7821   36.361   1.8392 3.066448 2.560966 
1 1 1    3   30   18 o   69.643   0.8144   48.605   1.1323   49.503   1.5643   47.617   1.6412   70.322   1.1122   68.964   1.1899 1.357437 1.628769 
1 1 1    3   30   19 f   71.368   0.7915   50.964   1.1291   50.291   1.5646   51.695   1.6309   70.878   1.1038   71.858   1.1348 -0.9803543 1.583055 
1 1 1    3   30   20 o   29.456   1.3061   8.7047   0.7691   8.7140   1.0729   8.6949   1.1032   29.473   1.8201   29.438   1.8738 0.3518486E-01 2.612211 
1 1 1    3   30   21 o   37.299   1.0588   13.955   0.7890   14.624   1.1125   13.279   1.1191   38.200   1.4562   36.397   1.5373 1.802631 2.117539 
1 1 1    3   30   22 o   89.487   0.7933   80.253   1.4160   81.123   1.9386   79.258   2.0733   90.012   1.0768   88.962   1.1653 1.049919 1.586657 
1 1 1    3   30   23 o   22.599   1.5843   5.1590   0.7122   5.7159   1.0005   4.5869   1.0140   23.848   2.0977   21.349   2.3749 2.499601 3.168693 
1 1 1    3   30   24 f  104.520   0.7655  109.387   1.5996  109.804   2.2933  108.992   2.2323  104.712   1.0951  104.328   1.0698 0.3842163 1.530913 
1 1 1    3   30   25 o   72.758   0.7145   53.007   1.0395   54.347   1.4745   51.682   1.4656   73.673   1.0007   71.843   1.0200 1.830727 1.428938 
1 1 1    3   30   26 o   33.630   1.0531   11.354   0.7071   12.188   1.0039   10.533   0.9961   34.860   1.4399   32.400   1.5371 2.460152 2.106224 
1 1 1    3   30   27 o   20.065   1.8016   4.0404   0.7196   3.8070   0.9625   4.3362   1.0835   19.418   2.4783   20.713   2.6156 -1.294447 3.603244 
1 1 1    3   30   28 f   56.458   0.7582   31.967   0.8553   32.972   1.1965   30.918   1.2230   57.368   1.0428   55.547   1.1009 1.821495 1.516367 
1 1 1    3   30   29 o   8.2351   2.3435   0.1573   0.6364   0.7801   0.8789  -0.5292   0.9227   9.6330   3.5108   6.8371   3.1052 2.795854 4.686974 
1 1 1    3   30   30 o  104.466   0.6957  109.293   1.4508  108.576   1.9894  110.108   2.1204  104.105   0.9555  104.826   1.0114 -0.7203064 1.391332 
1 1 1    3   30   31 o   66.844   0.6390   44.767   0.8542   45.105   1.2057   44.426   1.2104   67.099   0.8984   66.590   0.9089 0.5087585 1.277989 
1 1 1    3   30   32 o   26.147   1.0282   6.8795   0.5369   7.3419   0.7613   6.4219   0.7573   27.026   1.4085   25.268   1.4985 1.758516 2.056488 
1 1 1    3   30   33 o   11.682   2.0323   1.4511   0.4826   1.9222   0.6869   0.9919   0.6781   13.511   2.6360   9.8525   3.0940 3.658255 4.064603 
1 1 1    3   30   34 o   36.005   0.7149   12.998   0.5129   13.071   0.7601   12.937   0.6949   36.093   1.0529   35.917   0.9674 0.1758690 1.429866 
1 1 1    3   30   35 o   37.469   0.6652   14.062   0.4971   14.346   0.7341   13.822   0.6756   37.814   0.9707   37.125   0.9099 0.6890030 1.330478 
1 1 1    3   30   36 o   39.571   0.6173   15.662   0.4869   16.263   0.7234   15.164   0.6584   40.259   0.8984   38.882   0.8467 1.376148 1.234524 
1 1 1    3   30   37 o   30.310   0.7236   9.2259   0.4371   9.3215   0.6477   9.1460   0.5922   30.447   1.0636   30.172   0.9814 0.2758141 1.447202 
1 1 1    3   30   38 o   16.820   1.0745   2.8856   0.3579   2.6807   0.5328   3.0541   0.4832   16.255   1.6391   17.385   1.3897 -1.130449 2.148926 
1 1 1    3   30   39 o   34.431   0.5704   11.914   0.3909   11.803   0.5807   12.006   0.5285   34.277   0.8471   34.586   0.7641 -0.3084793 1.140774 
1 1 1    3   30   40 o   17.641   0.9799   3.1617   0.3416   3.1189   0.5231   3.1935   0.4510   17.516   1.4930   17.765   1.2695 -0.2484169 1.959793 
1 1 1    3   30   41 f   15.716   0.9807   2.5094   0.3047   2.5112   0.4677   2.5080   0.4015   15.702   1.4894   15.730   1.2763 -0.2797318E-01 1.961436 
1 1 1    3   30   42 o   28.420   0.5791   8.1270   0.3278   8.1452   0.4862   8.1118   0.4439   28.441   0.8547   28.399   0.7815 0.4229164E-01 1.158107 
1 1 1    3   30   43 o   23.612   0.6284   5.6618   0.2929   5.3763   0.4453   5.8797   0.3890   23.065   0.9653   24.159   0.8050 -1.094231 1.256877 
1 1 1    3   30   44 o   5.6617   1.5030   0.1922   0.2437   0.4911   0.3724  -0.0318   0.3224   6.8846   2.3007   4.4389   1.9346 2.445730 3.005970 
1 1 1    3   30   45 o   18.034   0.6751   3.2607   0.2416   3.5828   0.3708   3.0230   0.3185   18.791   0.9865   17.277   0.9218 1.514523 1.350178 
1 1 1    3   30   46 o   19.217   0.5865   3.7373   0.2254   3.7086   0.3169   3.7666   0.3207   19.143   0.8278   19.291   0.8312 -0.1479244 1.173085 
1 1 1    3   30   47 o   20.287   0.5115   4.1407   0.2051   4.2763   0.3176   4.0438   0.2685   20.556   0.7726   20.019   0.6707 0.5372467 1.023089 
1 1 1    3   30   48 o   7.1840   1.2515   0.5778   0.1791   0.5188   0.2575   0.6331   0.2493   6.8042   1.8458   7.5639   1.6906 -0.7596951 2.503023 
1 1 1    3   30   49 o   8.4951   1.0149   0.7743   0.1687   0.8314   0.2446   0.7226   0.2329   8.8652   1.3793   8.1250   1.4890 0.7401800 2.029705 
1 1 1    3   30   50 o   11.176   0.8091   1.3047   0.1802   1.1653   0.2497   1.4564   0.2604   10.536   1.1850   11.817   1.1020 -1.280210 1.618258 
1 1 1    3   30   51 o   16.709   0.4668   2.8436   0.1560   2.9389   0.2216   2.7500   0.2195   16.990   0.6522   16.428   0.6681 0.5621052 0.9336818 
1 1 1    3   30   52 o   10.723   0.6498   1.1971   0.1392   1.1704   0.1915   1.2270   0.2027   10.604   0.9028   10.842   0.9349 -0.2380896 1.299650 
1 1 1    3   30   53 o   12.599   0.4660   1.6461   0.1150   1.7350   0.1508   1.5227   0.1777   13.046   0.5781   12.152   0.7310 0.8931274 0.9319127 
1 1 1    3   30   54 o   9.4591   0.6088   0.9368   0.1150   0.9716   0.1685   0.9064   0.1573   9.6154   0.8763   9.3027   0.8454 0.3127060 1.217653 
1 1 1    3   30   55 o   11.093   0.4516   1.2530   0.0994   1.1305   0.1310   1.4192   0.1526   10.470   0.6256   11.716   0.6514 -1.245758 0.9031427 
1 1 1    3   30   56 o   11.480   0.3839   1.3237   0.0870   1.1453   0.1127   1.5871   0.1369   10.552   0.5340   12.409   0.5516 -1.857766 0.7677364 
1 1 1    3   30   57 o   3.4275   0.8460   0.1157   0.0788   0.0197   0.1081   0.2241   0.1149   2.6029   1.1272   4.2520   1.2617 -1.649108 1.691914 
1 1 1    3   30   58 o   2.2061   0.7332  -0.0864   0.0832  -0.0958   0.1206  -0.0778   0.1150   2.2029   1.0387   2.2092   1.0352 -0.6252289E-02 1.466430 
1 1 1    3   30   59 o   7.2095   0.4443   0.5460   0.0638   0.4863   0.0895   0.6075   0.0909   6.7921   0.6590   7.6268   0.5960 -0.8346782 0.8885559 
1 1 1    3   30   60 o   6.2860   0.6646   0.4571   0.0755   0.3896   0.1256   0.4953   0.0945   5.7352   1.1353   6.8369   0.6914 -1.101696 1.329207 
1 1 1    3   30   61 o   2.7381   0.6969   0.0759   0.0523   0.1111   0.0645   0.0088   0.0892   3.1259   0.9490   2.3503   1.0209 0.7756593 1.393856 
1 1 1    3   30   62 o   3.3593   0.6948   0.1305   0.0517   0.1698   0.0713   0.0867   0.0751   3.8470   0.9346   2.8716   1.0283 0.9753790 1.389554 
1 1 1    3   30   63 f   4.5363   0.5981   0.2245   0.0516   0.2394   0.0840   0.2155   0.0654   4.5765   0.9494   4.4961   0.7277 0.8033705E-01 1.196196 
1 1 1    3   30   64 f   2.3837   0.6801   0.0375   0.0491   0.0548   0.0778   0.0261   0.0633   2.5831   1.0207   2.1843   0.8992 0.3988276 1.360294 
1 1 1    3   30   65 o   2.0174   0.6142  -0.0054   0.0452   0.0374   0.0714  -0.0340   0.0583   2.3706   0.9620   1.6642   0.7639 0.7064281 1.228439 
1 1 1    3   30   66 o   3.3631   0.6613   0.1296   0.0474   0.0937   0.0673   0.1648   0.0667   2.9177   0.9778   3.8085   0.8905 -0.8907964 1.322518 
1 1 1    3   31    0 o   35.958   1.3891   13.061   1.4039   13.061   1.4039   13.061   1.4039   35.958   1.9645   35.958   1.9645 0.000000 0.000000 
1 1 1    3   31    1 f   95.825   0.8736   91.887   1.6739   90.600   2.3354   93.246   2.4005   95.136   1.2274   96.514   1.2436 -1.377701 1.747271 
1 1 1    3   31    2 o   66.398   1.3223   44.191   1.6044   44.193   1.9134   44.188   2.9442   66.432   1.4401   66.365   2.2182 0.6725311E-01 2.644660 
1 1 1    3   31    3 o  120.904   0.8942  146.302   2.1586  145.762   2.9646  146.912   3.1492  120.671   1.2284  121.138   1.2998 -0.4676056 1.788431 
1 1 1    3   31    4 o   47.852   1.1727   22.934   1.1219   23.754   1.6010   22.142   1.5727   48.694   1.6439   47.011   1.6727 1.682438 2.345309 
1 1 1    3   31    5 o  111.969   0.9141  125.502   2.0463  125.093   2.8519  125.936   2.9378  111.783   1.2756  112.155   1.3097 -0.3721542 1.828264 
1 1 1    3   31    6 o  121.085   0.9899  146.833   2.3756  146.937   3.1553  146.697   3.6094  121.146   1.3023  121.024   1.4912 0.1213531 1.979786 
1 1 1    3   31    7 o   26.089   1.8726   6.8415   0.9769   6.6691   1.3805   7.0143   1.3826   25.759   2.6797   26.420   2.6166 -0.6614265 3.745286 
1 1 1    3   31    8 o   53.928   1.0819   29.127   1.1667   28.304   1.6393   29.971   1.6608   53.156   1.5420   54.700   1.5181 -1.544018 2.163829 
1 1 1    3   31    9 o   36.582   1.4014   13.393   1.0242   12.714   1.4111   14.149   1.4889   35.604   1.9817   37.560   1.9820 -1.956387 2.802725 
1 1 1    3   31   10 o   44.577   1.2160   19.913   1.0820   19.867   1.4842   19.965   1.5809   44.525   1.6667   44.628   1.7712 -0.1037865 2.432062 
1 1 1    3   31   11 o  109.148   0.9546  119.290   2.0825  118.891   2.8888  119.722   3.0048  108.961   1.3256  109.336   1.3741 -0.3746338 1.909289 
1 1 1    3   31   12 o   22.240   2.1303   4.9933   0.9455   5.2991   1.3260   4.6770   1.3486   22.941   2.8900   21.540   3.1306 1.401415 4.260559 
1 1 1    3   31   13 o   30.808   1.5569   9.5080   0.9581   8.9360   1.3204   10.144   1.3924   29.831   2.2132   31.784   2.1904 -1.953650 3.113838 
1 1 1    3   31   14 o   61.784   0.8738   38.194   1.0784   37.637   1.4836   38.818   1.5702   61.309   1.2099   62.260   1.2610 -0.9511986 1.747601 
1 1 1    3   31   15 o   40.538   1.0663   16.493   0.8632   17.373   1.2126   15.588   1.2290   41.640   1.4561   39.437   1.5582 2.203110 2.132650 
1 1 1    3   31   16 o   24.962   1.5600   6.2526   0.7783   6.5409   1.1235   5.9867   1.0792   25.515   2.2017   24.409   2.2106 1.105373 3.119951 
1 1 1    3   31   17 o   45.867   0.9327   21.077   0.8556   20.951   1.2138   21.201   1.2062   45.731   1.3271   46.003   1.3110 -0.2725182 1.865447 
1 1 1    3   31   18 o   68.873   0.7610   47.477   1.0481   46.238   1.4669   48.768   1.4980   67.956   1.0793   69.790   1.0732 -1.834541 1.522047 
1 1 1    3   31   19 o   72.322   0.7609   52.377   1.1005   52.695   1.5492   52.053   1.5637   72.544   1.0677   72.100   1.0844 0.4444275 1.521849 
1 1 1    3   31   20 o   52.896   0.8134   28.009   0.8603   27.371   1.1998   28.684   1.2342   52.276   1.1476   53.516   1.1531 -1.239338 1.626865 
1 1 1    3   31   21 o   39.715   0.9677   15.809   0.7685   15.856   1.0985   15.763   1.0754   39.772   1.3810   39.658   1.3559 0.1144066 1.935390 
1 1 1    3   31   22 o   94.117   0.7216   88.707   1.3582   88.344   1.9258   89.066   1.9158   93.925   1.0252   94.310   1.0157 -0.3844452 1.443139 
1 1 1    3   31   23 o   34.143   1.0206   11.690   0.6967   11.799   1.0001   11.587   0.9711   34.297   1.4581   33.989   1.4285 0.3073082 2.041217 
1 1 1    3   31   24 o   57.379   0.7476   32.917   0.8552   33.767   1.2677   32.207   1.1585   58.054   1.0918   56.704   1.0215 1.349903 1.495203 
1 1 1    3   31   25 o   79.205   0.6764   62.833   1.0714   61.619   1.5120   64.057   1.5185   78.436   0.9638   79.974   0.9494 -1.538643 1.352862 
1 1 1    3   31   26 o   20.991   1.4252   4.4370   0.5977   4.4695   0.8676   4.4077   0.8245   21.061   2.0597   20.922   1.9705 0.1393204 2.850494 
1 1 1    3   31   27 o   51.545   0.7347   26.576   0.7562   25.783   1.0361   27.481   1.1063   50.725   1.0213   52.365   1.0564 -1.640312 1.469343 
1 1 1    3   31   28 o   45.117   0.7481   20.406   0.6750   20.473   0.9614   20.340   0.9479   45.191   1.0637   45.044   1.0521 0.1462708 1.496164 
1 1 1    3   31   29 o   72.399   0.6304   52.501   0.9125   53.188   1.3130   51.859   1.2690   72.855   0.9011   71.942   0.8820 0.9131165 1.260899 
1 1 1    3   31   30 o   61.734   0.6830   38.218   0.8431   39.034   1.1896   37.395   1.1951   62.398   0.9533   61.070   0.9784 1.327667 1.366028 
1 1 1    3   31   31 o   22.980   1.2185   5.3702   0.5552   5.7814   0.7573   4.8925   0.8163   23.955   1.5807   22.006   1.8549 1.949423 2.437044 
1 1 1    3   31   32 o   34.410   0.8470   11.873   0.5813   11.604   0.7899   12.190   0.8587   33.990   1.1620   34.829   1.2327 -0.8384628 1.694011 
1 1 1    3   31   33 o   31.011   0.9059   9.6762   0.5604   9.6703   0.7653   9.6831   0.8229   31.008   1.2340   31.015   1.3266 -0.6587982E-02 1.811798 
1 1 1    3   31   34 o   27.739   0.8254   7.7477   0.4576   7.4607   0.6510   8.0277   0.6432   27.227   1.1956   28.251   1.1384 -1.024086 1.650858 
1 1 1    3   31   35 o   8.4682   1.9766   0.7141   0.3897   0.8190   0.5626   0.6175   0.5402   8.9061   2.8214   8.0302   2.7691 0.8759155 3.953266 
1 1 1    3   31   36 o   56.776   0.5405   32.330   0.6136   31.625   0.8586   33.066   0.8772   56.144   0.7646   57.408   0.7640 -1.264835 1.080905 
1 1 1    3   31   37 o   13.237   1.2921   1.7747   0.3402   1.9418   0.5153   1.6456   0.4529   13.777   1.8700   12.696   1.7835 1.081361 2.584162 
1 1 1    3   31   38 o   44.450   0.4930   19.840   0.4379   19.554   0.6298   20.108   0.6093   44.135   0.7135   44.764   0.6806 -0.6288376 0.9860500 
1 1 1    3   31   39 o   6.7744   1.6915   0.4230   0.2933   0.2398   0.4348   0.5761   0.3973   6.1015   2.4120   7.4474   2.3722 -1.345840 3.383074 
1 1 1    3   31   40 o   11.234   1.3332   1.3941   0.2771   0.7978   0.3956   1.9680   0.3881   8.5681   2.2715   13.900   1.3962 -5.331572 2.666318 
1 1 1    3   31   41 o   23.272   0.6395   5.4406   0.2908   5.5855   0.4663   5.3483   0.3721   23.502   0.9920   23.041   0.8074 0.4613304 1.278986 
1 1 1    3   31   42 o   13.336   0.9377   1.8234   0.2460   1.8017   0.3828   1.8386   0.3210   13.240   1.4455   13.433   1.1950 -0.1927738 1.875452 
1 1 1    3   31   43 o   14.106   0.7951   2.0231   0.2241   2.1205   0.3258   1.9357   0.3087   14.426   1.1291   13.785   1.1198 0.6406631 1.590232 
1 1 1    3   31   44 f   8.9104   1.2487   0.8593   0.2171   0.7634   0.3198   0.9412   0.2956   8.3150   1.9540   9.5058   1.5551 -1.190854 2.497310 
1 1 1    3   31   45 o   10.215   1.0384   1.0880   0.2118   1.1604   0.3011   1.0171   0.2980   10.563   1.4254   9.8665   1.5104 0.6968651 2.076771 
1 1 1    3   31   46 f   4.1868   1.2740   0.0148   0.1921   0.0277   0.2868   0.0042   0.2587   4.3272   1.8540   4.0465   1.7478 0.2807889 2.547972 
1 1 1    3   31   47 o   6.9827   1.2781   0.4993   0.1821   0.8310   0.3017   0.3093   0.2283   8.5818   1.8135   5.3836   1.8014 3.198176 2.556187 
1 1 1    3   31   48 o   13.531   0.6413   1.8852   0.1688   1.8667   0.2713   1.8968   0.2156   13.433   1.0099   13.629   0.7908 -0.1961355 1.282691 
1 1 1    3   31   49 o   5.9963   1.1047   0.4255   0.1421   0.2320   0.2167   0.5715   0.1883   4.7899   1.7437   7.2027   1.3568 -2.412816 2.209392 
1 1 1    3   31   50 o   6.2031   1.1609   0.4519   0.1442   0.4669   0.1832   0.4274   0.2339   6.4070   1.4618   5.9992   1.8039 0.4078422 2.321823 
1 1 1    3   31   51 o   13.653   0.5015   1.9248   0.1333   1.9588   0.1711   1.8723   0.2127   13.851   0.6176   13.454   0.7903 0.3970995 1.002985 
1 1 1    3   31   52 o   7.3372   0.8938   0.6252   0.1212   0.7120   0.1560   0.4931   0.1925   8.2086   0.9505   6.4658   1.5138 1.742798 1.787503 
1 1 1    3   31   53 o   3.2829   0.9727   0.0573   0.1066   0.0692   0.1384   0.0400   0.1672   3.2577   1.3336   3.3082   1.4165 -0.5058002E-01 1.945434 
1 1 1    3   31   54 f   3.2812   0.9334   0.0853   0.0943   0.1116   0.1344   0.0599   0.1323   3.4529   1.3476   3.1095   1.2919 0.3433769 1.866809 
1 1 1    3   31   55 o   3.4084   0.9063   0.1214   0.0846   0.0924   0.1177   0.1525   0.1217   3.1703   1.2544   3.6465   1.3085 -0.4762161 1.812651 
1 1 1    3   31   56 o   3.1408   0.8713   0.0923   0.0828   0.1354   0.1092   0.0340   0.1270   3.4427   1.2390   2.8390   1.2255 0.6036696 1.742670 
1 1 1    3   31   57 o   8.6249   0.4585   0.7875   0.0761   0.8012   0.0961   0.7643   0.1246   8.7889   0.5465   8.4609   0.7365 0.3280163 0.9170967 
1 1 1    3   31   58 o   2.9273   0.7847   0.0700   0.0692  -0.0096   0.0998   0.1436   0.0960   2.3563   1.0480   3.4983   1.1681 -1.142040 1.569335 
1 1 1    3   31   59 o   2.9173   0.7882   0.0787   0.0654   0.0444   0.0911   0.1151   0.0939   2.6127   1.0778   3.2218   1.1503 -0.6090910 1.576326 
1 1 1    3   31   60 o   4.4053   0.6637   0.2136   0.0561   0.2791   0.0891   0.1704   0.0723   4.9626   0.9321   3.8481   0.9452 1.114462 1.327484 
1 1 1    3   31   61 o   3.3088   0.7147   0.1260   0.0523   0.1488   0.0733   0.1024   0.0746   3.5801   0.9912   3.0375   1.0299 0.5425403 1.429398 
1 1 1    3   31   62 o   3.6827   0.6929   0.1522   0.0516   0.1935   0.0810   0.1239   0.0670   4.0778   0.9997   3.2875   0.9597 0.7903121 1.385758 
1 1 1    3   31   63 o   2.5665   0.6632   0.0594   0.0486  -0.0036   0.0766   0.1019   0.0629   2.1243   0.9342   3.0088   0.9417 -0.8845658 1.326485 
1 1 1    3   31   64 o   1.7755   0.5616  -0.0162   0.0409  -0.0075   0.0579  -0.0248   0.0579   1.8359   0.8095   1.7152   0.7787 0.1206932 1.123226 
1 1 1    3   32    0 o   57.127   0.9520   32.715   1.5363   32.715   1.5363   32.715   1.5363   57.127   1.3463   57.127   1.3463 0.000000 0.000000 
1 1 1    3   32    1 o   61.597   1.0088   37.700   1.2144   36.616   1.5497   39.426   1.9551   60.469   1.2814   62.724   1.5585 -2.255573 2.017629 
1 1 1    3   32    2 o   33.846   1.3385   11.492   0.9053   11.457   1.3050   11.525   1.2571   33.794   1.9308   33.898   1.8542 -0.1034241 2.676923 
1 1 1    3   32    3 o   76.371   0.9175   58.336   1.4000   56.858   1.9281   59.985   2.0362   75.351   1.2794   77.392   1.3155 -2.040878 1.835091 
1 1 1    3   32    4 o   35.366   1.3375   12.547   0.9460   12.481   1.3373   12.612   1.3385   35.273   1.8957   35.458   1.8874 -0.1850624 2.675053 
1 1 1    3   32    5 o   56.291   1.0163   31.716   1.1407   31.387   1.5509   32.104   1.6837   55.977   1.3854   56.605   1.4872 -0.6282845 2.032516 
1 1 1    3   32    6 o   26.966   1.6790   7.3059   0.9052   7.4258   1.3010   7.1934   1.2604   27.180   2.3933   26.753   2.3556 0.4266548 3.358087 
1 1 1    3   32    7 o   70.989   0.8892   50.471   1.2623   50.345   1.7997   50.593   1.7711   70.901   1.2691   71.078   1.2459 -0.1763611 1.778461 
1 1 1    3   32    8 o   59.349   0.9112   35.299   1.0805   34.782   1.5573   35.778   1.5002   58.928   1.3214   59.770   1.2550 -0.8419266 1.822404 
1 1 1    3   32    9 o   71.613   0.8605   51.368   1.2322   50.097   1.7441   52.635   1.7411   70.727   1.2330   72.499   1.2008 -1.772499 1.721095 
1 1 1    3   32   10 o   52.262   0.8777   27.365   0.9170   26.960   1.3108   27.754   1.2832   51.881   1.2633   52.643   1.2188 -0.7615128 1.755358 
1 1 1    3   32   11 f   87.919   0.7802   77.450   1.3688   76.559   1.9977   78.238   1.8793   87.439   1.1423   88.400   1.0630 -0.9613190 1.560402 
1 1 1    3   32   12 o   62.231   0.7944   38.761   0.9884   39.426   1.4212   38.139   1.3755   62.747   1.1325   61.715   1.1144 1.031857 1.588844 
1 1 1    3   32   13 o   92.534   0.7724   85.616   1.4282   88.601   2.0736   82.923   1.9700   94.065   1.1022   91.003   1.0824 3.062042 1.544803 
1 1 1    3   32   14 o   54.607   0.8273   29.877   0.9031   28.926   1.2795   30.821   1.2749   53.739   1.1905   55.475   1.1491 -1.735699 1.654591 
1 1 1    3   32   15 o   14.182   2.4614   2.1211   0.6937   1.9971   0.9836   2.2438   0.9786   13.770   3.5498   14.593   3.4108 -0.8220921 4.922872 
1 1 1    3   32   16 o   55.911   0.7908   31.262   0.8836   32.504   1.2809   30.135   1.2205   56.968   1.1242   54.854   1.1125 2.114845 1.581592 
1 1 1    3   32   17 o   73.319   0.7218   53.772   1.0576   55.161   1.5334   52.512   1.4607   74.220   1.0330   72.418   1.0085 1.802299 1.443667 
1 1 1    3   32   18 f   39.286   0.9350   15.478   0.7343   15.185   1.0494   15.759   1.0277   38.919   1.3482   39.652   1.2959 -0.7327080 1.870036 
1 1 1    3   32   19 o   42.964   0.8814   18.511   0.7570   18.936   1.0622   18.072   1.0791   43.467   1.2218   42.461   1.2707 1.006306 1.762834 
1 1 1    3   32   20 o   23.213   1.3730   5.4290   0.6362   5.0529   0.9020   5.8012   0.8973   22.406   2.0128   24.019   1.8680 -1.612486 2.746041 
1 1 1    3   32   21 o   19.650   1.5671   3.8897   0.6156   3.9933   0.8872   3.7937   0.8548   19.900   2.2292   19.399   2.2032 0.5018349 3.134222 
1 1 1    3   32   22 o   25.617   1.1902   6.5972   0.6096   6.4603   0.8664   6.7313   0.8578   25.352   1.7088   25.883   1.6571 -0.5302086 2.380305 
1 1 1    3   32   23 o   53.642   0.7110   28.831   0.7623   28.763   1.0961   28.894   1.0610   53.579   1.0229   53.705   0.9878 -0.1259193 1.421999 
1 1 1    3   32   24 f   37.232   0.8697   13.908   0.6451   13.874   0.9550   13.937   0.8748   37.185   1.2842   37.280   1.1733 -0.9517288E-01 1.739454 
1 1 1    3   32   25 o   45.178   0.7379   20.445   0.6663   20.879   0.9639   20.048   0.9221   45.636   1.0561   44.720   1.0310 0.9154243 1.475889 
1 1 1    3   32   26 o   55.767   0.6534   31.170   0.7285   31.069   1.0422   31.267   1.0189   55.677   0.9359   55.858   0.9120 -0.1808052 1.306795 
1 1 1    3   32   27 o   17.966   1.4525   3.2683   0.5212   3.0598   0.7355   3.4784   0.7386   17.384   2.1156   18.548   1.9909 -1.164291 2.905079 
1 1 1    3   32   28 f   29.824   0.8556   8.9321   0.5103   9.1533   0.7268   8.7171   0.7165   30.189   1.2038   29.460   1.2161 0.7294617 1.711125 
1 1 1    3   32   29 f   24.914   0.9505   6.2418   0.4736   6.3201   0.6753   6.1660   0.6643   25.067   1.3469   24.760   1.3414 0.3070602 1.900943 
1 1 1    3   32   30 o   20.187   1.1102   4.1102   0.4480   4.1502   0.6447   4.0729   0.6231   20.280   1.5894   20.095   1.5505 0.1851692 2.220422 
1 1 1    3   32   31 o   21.341   1.0162   4.6142   0.4311   4.0415   0.6109   5.1823   0.6084   20.004   1.5268   22.678   1.3414 -2.673471 2.032390 
1 1 1    3   32   32 o   23.482   0.8802   5.5705   0.4121   5.2866   0.5963   5.8301   0.5702   22.899   1.3021   24.064   1.1847 -1.165228 1.760354 
1 1 1    3   32   33 o   18.021   1.0543   3.2848   0.3799   3.3170   0.5459   3.2547   0.5289   18.104   1.5076   17.938   1.4743 0.1660347 2.108647 
1 1 1    3   32   34 o   24.209   0.8761   5.9251   0.4234   6.1627   0.5896   5.6720   0.6084   24.719   1.1927   23.699   1.2836 1.020424 1.752152 
1 1 1    3   32   35 o   25.598   0.7958   6.6251   0.4064   7.0725   0.5704   6.1636   0.5793   26.488   1.0766   24.709   1.1722 1.778738 1.591599 
1 1 1    3   32   36 o   31.082   0.6586   9.7216   0.4091   9.6166   0.5663   9.8362   0.5916   30.910   0.9160   31.254   0.9464 -0.3439922 1.317124 
1 1 1    3   32   37 o   9.5356   1.5885   0.9849   0.2980   0.9811   0.4321   0.9883   0.4116   9.5070   2.2953   9.5642   2.1967 -0.5714989E-01 3.177088 
1 1 1    3   32   38 o   12.535   1.1057   1.6101   0.2766   1.5932   0.4035   1.6251   0.3799   12.462   1.6189   12.608   1.5066 -0.1456051 2.211491 
1 1 1    3   32   39 o   13.499   0.9309   1.8554   0.2505   1.9044   0.3717   1.8146   0.3390   13.653   1.3614   13.345   1.2701 0.3076515 1.861826 
1 1 1    3   32   40 o   14.979   0.8118   2.2664   0.2420   2.4587   0.3647   2.1150   0.3235   15.537   1.1738   14.422   1.1217 1.115246 1.623580 
1 1 1    3   32   41 o   22.485   0.6275   5.2098   0.2728   4.7073   0.4339   5.5382   0.3508   21.534   1.0075   23.436   0.7484 -1.901836 1.255049 
1 1 1    3   32   42 o   9.7934   1.0887   1.0215   0.2056   0.8953   0.3004   1.1327   0.2820   9.1059   1.7123   10.481   1.3452 -1.375171 2.177488 
1 1 1    3   32   43 o   10.483   1.0086   1.1449   0.2100   1.1209   0.3140   1.1643   0.2823   10.357   1.5161   10.609   1.3306 -0.2514296 2.017197 
1 1 1    3   32   44 o   11.811   0.8611   1.4454   0.2028   1.3825   0.2936   1.5028   0.2805   11.548   1.2714   12.075   1.1617 -0.5273924 1.722186 
1 1 1    3   32   45 o   6.6497   1.2790   0.5135   0.1771   0.3874   0.2798   0.5978   0.2288   5.9557   1.9941   7.3437   1.6021 -1.387999 2.557986 
1 1 1    3   32   46 o   11.124   0.7103   1.3023   0.1546   1.1189   0.2327   1.4473   0.2069   10.365   1.1226   11.883   0.8705 -1.518409 1.420585 
1 1 1    3   32   47 o   5.0079   1.2036   0.2700   0.1441   0.2859   0.2084   0.2555   0.1993   5.1189   1.7212   4.8970   1.6828 0.2219033 2.407114 
1 1 1    3   32   48 o   8.5372   0.7845   0.7708   0.1334   0.7567   0.1962   0.7829   0.1821   8.4426   1.1618   8.6318   1.0546 -0.1892405 1.569074 
1 1 1    3   32   49 o   5.7225   1.0374   0.3767   0.1190   0.3942   0.1750   0.3616   0.1624   5.8361   1.4930   5.6089   1.4406 0.2271981 2.074735 
1 1 1    3   32   50 o   13.307   0.4403   1.8110   0.1167   1.7974   0.1582   1.8272   0.1730   13.265   0.5963   13.349   0.6479 -0.8418274E-01 0.8805133 
1 1 1    3   32   51 o   5.9022   0.9595   0.4083   0.1108   0.4441   0.1498   0.3650   0.1648   6.2601   1.2405   5.5443   1.4642 0.7158313 1.918995 
1 1 1    3   32   52 o   3.3901   0.9621   0.0874   0.1022   0.1404   0.1388   0.0247   0.1510   3.7005   1.3877   3.0797   1.3329 0.6207857 1.924159 
1 1 1    3   32   53 o   3.2610   0.9403   0.0854   0.0968   0.0755   0.1355   0.0957   0.1384   3.1908   1.3150   3.3313   1.3445 -0.1404877 1.880686 
1 1 1    3   32   54 o   7.9301   0.5611   0.6657   0.0867   0.6251   0.1094   0.7342   0.1420   7.6668   0.7134   8.1933   0.8663 -0.5265684 1.122284 
1 1 1    3   32   55 o   4.9852   0.7633   0.3053   0.0764   0.4060   0.1031   0.1826   0.1138   6.1063   0.8444   3.8640   1.2718 2.242277 1.526623 
1 1 1    3   32   56 o   6.4788   0.5117   0.4494   0.0658   0.4703   0.0891   0.4244   0.0975   6.6749   0.6675   6.2828   0.7758 0.3921728 1.023426 
1 1 1    3   32   57 o   8.1783   0.3332   0.6902   0.0542   0.7183   0.0736   0.6570   0.0800   8.3752   0.4392   7.9814   0.5012 0.3937964 0.6664379 
1 1 1    3   32   58 o   3.1604   0.7713   0.1113   0.0588   0.1103   0.0766   0.1128   0.0916   3.1286   1.0433   3.1922   1.1364 -0.6359959E-01 1.542664 
1 1 1    3   32   59 o   2.2070   0.6815  -0.0019   0.0579  -0.0323   0.0841   0.0255   0.0798   2.0503   0.9328   2.3637   0.9938 -0.3134022 1.363030 
1 1 1    3   32   60 o   4.5417   0.5614   0.2229   0.0496   0.2643   0.0739   0.1892   0.0668   4.9725   0.7435   4.1110   0.8413 0.8615456 1.122744 
1 1 1    3   32   61 f   5.6048   0.4394   0.3255   0.0485   0.3505   0.0767   0.3088   0.0626   5.7633   0.6652   5.4463   0.5744 0.3169746 0.8788747 
1 1 1    3   32   62 f   2.5728   0.6781   0.0550   0.0485   0.0997   0.0724   0.0188   0.0652   3.0008   1.0145   2.1449   0.9000 0.8558965 1.356162 
1 1 1    3   32   63 o   2.3221   0.6480   0.0418   0.0441   0.0311   0.0699   0.0489   0.0569   2.3023   0.9460   2.3420   0.8858 -0.3971863E-01 1.295927 
1 1 1    3   33    0 o   52.642   1.2444   27.853   1.8483   27.853   1.8483   27.853   1.8483   52.642   1.7599   52.642   1.7599 0.000000 0.000000 
1 1 1    3   33    1 o   51.292   1.0977   26.335   1.1250   27.455   1.6341   25.326   1.5511   52.326   1.5615   50.258   1.5431 2.068138 2.195324 
1 1 1    3   33    2 o   24.021   1.8591   5.8005   0.8918   6.0797   1.3053   5.5561   1.2214   24.560   2.6573   23.482   2.6007 1.077486 3.718183 
1 1 1    3   33    3 o   40.455   1.1367   16.452   0.9175   17.478   1.2844   15.383   1.3111   41.751   1.5381   39.160   1.6740 2.591217 2.273368 
1 1 1    3   33    4 o   8.4405   2.5748  -0.1116   0.7931  -0.2512   1.1157   0.0311   1.1274   8.1625   3.5779   8.7184   3.7038 -0.5559826 5.149695 
1 1 1    3   33    5 o   49.149   0.9796   24.209   0.9629   24.402   1.3630   24.018   1.3604   49.344   1.3812   48.954   1.3895 0.3901215 1.959173 
1 1 1    3   33    6 o   13.178   2.6473   1.8133   0.7320   1.9536   1.0128   1.6599   1.0593   13.635   3.6432   12.721   3.8419 0.9138412 5.294627 
1 1 1    3   33    7 o   67.093   0.7750   45.060   1.0396   44.408   1.4479   45.755   1.4938   66.593   1.0871   67.594   1.1050 -1.000763 1.550067 
1 1 1    3   33    8 o   47.120   0.8806   22.234   0.8287   20.652   1.1577   23.896   1.1869   45.400   1.2750   48.840   1.2151 -3.439632 1.761252 
1 1 1    3   33    9 o   63.130   0.7530   39.905   0.9507   40.201   1.3550   39.618   1.3342   63.360   1.0693   62.900   1.0606 0.4604530 1.506058 
1 1 1    3   33   10 o   60.040   0.7566   36.084   0.9083   37.018   1.3006   35.194   1.2692   60.798   1.0696   59.282   1.0705 1.516556 1.513236 
1 1 1    3   33   11 o   47.069   0.8466   22.176   0.7963   23.544   1.1436   20.889   1.1093   48.478   1.1795   45.660   1.2148 2.818207 1.693217 
1 1 1    3   33   12 o   42.022   0.8900   17.698   0.7480   17.647   1.0643   17.748   1.0514   41.962   1.2682   42.083   1.2492 -0.1210365 1.780100 
1 1 1    3   33   13 o   52.221   0.7755   27.315   0.8099   27.801   1.1512   26.838   1.1396   52.682   1.0926   51.761   1.1008 0.9210892 1.550971 
1 1 1    3   33   14 o   29.586   1.1340   8.7871   0.6710   8.9079   0.9521   8.6678   0.9458   29.788   1.5981   29.383   1.6094 0.4050064 2.268059 
1 1 1    3   33   15 o  124.715   0.7983  155.811   1.9832  156.358   2.9428  155.355   2.6844  124.905   1.1780  124.526   1.0778 0.3788452 1.596699 
1 1 1    3   33   16 o   32.613   1.0004   10.667   0.6521   10.123   0.9124   11.234   0.9322   31.763   1.4363   33.463   1.3929 -1.700895 2.000812 
1 1 1    3   33   17 o   41.946   0.8122   17.633   0.6813   17.841   0.9681   17.430   0.9590   42.191   1.1473   41.701   1.1499 0.4890785 1.624324 
1 1 1    3   33   18 o   43.945   0.7876   19.353   0.6922   19.171   0.9737   19.540   0.9841   43.736   1.1132   44.155   1.1144 -0.4186478 1.575116 
1 1 1    3   33   19 o   23.990   1.2289   5.7885   0.5896   5.7646   0.8364   5.8121   0.8313   23.940   1.7467   24.040   1.7289 -0.9980965E-01 2.457714 
1 1 1    3   33   20 o   49.879   0.7135   24.922   0.7117   24.285   0.9963   25.586   1.0169   49.228   1.0119   50.530   1.0063 -1.302486 1.427056 
1 1 1    3   33   21 f   15.501   1.8119   2.4940   0.5402   3.0432   0.7724   1.9683   0.7557   17.348   2.2263   13.655   2.8593 3.692847 3.623823 
1 1 1    3   33   22 f   59.922   0.6631   36.015   0.7929   35.508   1.1563   36.466   1.0893   59.519   0.9714   60.326   0.9029 -0.8067627 1.326160 
1 1 1    3   33   23 o   51.636   0.6838   26.715   0.7060   27.340   1.0133   26.126   0.9841   52.221   0.9702   51.050   0.9639 1.171791 1.367609 
1 1 1    3   33   24 o   15.297   1.6104   2.3674   0.4917   2.5825   0.7167   2.1760   0.6759   15.954   2.2460   14.639   2.3084 1.315332 3.220775 
1 1 1    3   33   25 o   35.834   0.7462   12.883   0.5347   12.668   0.7535   13.102   0.7590   35.532   1.0604   36.136   1.0502 -0.6039810 1.492372 
1 1 1    3   33   26 o   23.567   1.0013   5.5925   0.4717   5.4923   0.6741   5.6886   0.6603   23.357   1.4430   23.776   1.3885 -0.4195919 2.002532 
1 1 1    3   33   27 o   7.5638   2.0491   0.4137   0.4344   0.3791   0.6141   0.4483   0.6146   7.4469   2.8856   7.6807   2.9101 -0.2338634 4.098227 
1 1 1    3   33   28 o   23.897   0.9281   5.7493   0.4428   6.2313   0.6348   5.2926   0.6179   24.876   1.2759   22.917   1.3481 1.959349 1.856189 
1 1 1    3   33   29 o   6.2513   1.8628   0.0680   0.3979   0.0784   0.5658   0.0578   0.5598   6.2951   2.6465   6.2074   2.6221 0.8771610E-01 3.725536 
1 1 1    3   33   30 f   19.734   0.9785   3.9329   0.3859   3.9356   0.5559   3.9304   0.5363   19.737   1.4082   19.731   1.3590 0.6240845E-02 1.956980 
1 1 1    3   33   31 o   25.709   0.7494   6.6563   0.3851   6.5133   0.5503   6.7937   0.5391   25.435   1.0818   25.984   1.0375 -0.5488186 1.498861 
1 1 1    3   33   32 o   9.6279   1.7364   0.9997   0.3351   1.0070   0.4903   0.9933   0.4589   9.6555   2.5145   9.6004   2.3952 0.5514240E-01 3.472755 
1 1 1    3   33   33 o   18.101   0.9149   3.3165   0.3310   3.3387   0.4772   3.2959   0.4595   18.155   1.3142   18.046   1.2732 0.1095676 1.829799 
1 1 1    3   33   34 f   9.9167   1.5689   1.0683   0.3038   0.9318   0.4413   1.1912   0.4189   9.2655   2.3712   10.568   2.0551 -1.302331 3.137861 
1 1 1    3   33   35 o   19.926   0.7576   4.0061   0.3016   4.2647   0.4353   3.7674   0.4183   20.546   1.0594   19.306   1.0832 1.239609 1.515151 
1 1 1    3   33   36 o   24.826   0.6019   6.2145   0.2985   6.1041   0.4303   6.3169   0.4144   24.608   0.8744   25.044   0.8274 -0.4356613 1.203796 
1 1 1    3   33   37 o   22.452   0.7498   5.1110   0.3367   5.1056   0.4730   5.1164   0.4793   22.442   1.0538   22.462   1.0669 -0.1994705E-01 1.499589 
1 1 1    3   33   38 o   14.613   1.0628   2.1995   0.3096   2.4442   0.4459   1.9717   0.4303   15.413   1.4464   13.812   1.5576 1.600655 2.125636 
1 1 1    3   33   39 o   11.758   1.2109   1.4441   0.2847   1.4191   0.3987   1.4701   0.4067   11.654   1.7104   11.861   1.7145 -0.2063160 2.421766 
1 1 1    3   33   40 o   5.4044   1.4995   0.2004   0.2366   0.3099   0.3578   0.1153   0.3154   5.9178   2.2262   4.8910   2.0094 1.026863 2.998934 
1 1 1    3   33   41 o   18.018   0.6294   3.3111   0.2249   3.1808   0.3369   3.4158   0.3020   17.677   0.9530   18.359   0.8224 -0.6825466 1.258778 
1 1 1    3   33   42 o   8.9428   1.2041   0.8662   0.2059   0.9531   0.3166   0.8025   0.2711   9.3090   1.7643   8.5765   1.6392 0.7325106 2.408204 
1 1 1    3   33   43 o   12.352   0.6902   1.5626   0.1703   1.6682   0.2481   1.4687   0.2341   12.746   0.9734   11.958   0.9788 0.7879076 1.380456 
1 1 1    3   33   44 o   5.0142   1.2308   0.2443   0.1557   0.3741   0.2291   0.1329   0.2122   5.7741   1.7952   4.2543   1.6841 1.519774 2.461522 
1 1 1    3   33   45 o   3.8687   1.1235   0.0503   0.1468  -0.0827   0.2074   0.1838   0.2078   3.2543   1.4762   4.4830   1.6940 -1.228703 2.246947 
1 1 1    3   33   46 o   5.4310   1.1113   0.3395   0.1335   0.2180   0.1958   0.4451   0.1824   4.6025   1.6590   6.2595   1.4790 -1.657045 2.222517 
1 1 1    3   33   47 o   11.357   0.5463   1.3342   0.1234   1.2763   0.1818   1.3838   0.1681   11.107   0.8182   11.607   0.7241 -0.5003929 1.092594 
1 1 1    3   33   48 o   9.3868   0.6202   0.9325   0.1148   0.8053   0.1682   1.0435   0.1571   8.7381   0.9622   10.035   0.7828 -1.297310 1.240411 
1 1 1    3   33   49 o   5.8707   0.9839   0.4107   0.1151   0.4933   0.1560   0.3119   0.1706   6.6236   1.2234   5.1178   1.5412 1.505875 1.967752 
1 1 1    3   33   50 o   4.3111   0.9889   0.2049   0.1011   0.1229   0.1362   0.3057   0.1510   3.5776   1.3655   5.0446   1.4307 -1.467050 1.977780 
1 1 1    3   33   51 f   3.3003   0.8916   0.0844   0.0914   0.1851   0.1235  -0.0375   0.1359   3.9709   1.3248   2.6296   1.1936 1.341246 1.783156 
1 1 1    3   33   52 o   9.6593   0.4247   0.9868   0.0807   1.1027   0.1097   0.8501   0.1192   10.330   0.5311   8.9891   0.6628 1.340497 0.8493745 
1 1 1    3   33   53 o   3.8490   0.8806   0.1778   0.0790   0.1309   0.1101   0.2277   0.1136   3.4069   1.2422   4.2911   1.2484 -0.8842616 1.761137 
1 1 1    3   33   54 o   2.8453   0.7976   0.0605   0.0701   0.0091   0.0971   0.1164   0.1012   2.4344   1.0613   3.2563   1.1908 -0.8219357 1.595135 
1 1 1    3   33   55 o   4.0672   0.8292   0.1991   0.0714   0.1729   0.0978   0.2289   0.1043   3.7912   1.1718   4.3431   1.1735 -0.5518954 1.658373 
1 1 1    3   33   56 o   6.1592   0.4933   0.4012   0.0607   0.3693   0.0835   0.4369   0.0882   5.8950   0.7083   6.4233   0.6868 -0.5283551 0.9866022 
1 1 1    3   33   57 o   2.7421   0.6905   0.0550   0.0574   0.1444   0.0780  -0.0507   0.0849   3.5173   1.0384   1.9669   0.9103 1.550359 1.380923 
1 1 1    3   33   58 o   4.0023   0.6544   0.1829   0.0514   0.1754   0.0711   0.1910   0.0743   3.9169   0.9218   4.0877   0.9291 -0.1708338 1.308790 
1 1 1    3   33   59 o   2.6021   0.6947   0.0631   0.0502   0.0808   0.0655   0.0378   0.0782   2.7617   0.9634   2.4424   1.0013 0.3192723 1.389499 
1 1 1    3   33   60 o   4.2101   0.6896   0.2089   0.0573   0.1642   0.0851   0.2461   0.0776   3.7267   1.0798   4.6936   0.8581 -0.9668608 1.379208 
1 1 1    3   33   61 o   3.2384   0.6916   0.1205   0.0484   0.1143   0.0742   0.1250   0.0638   3.1706   1.0263   3.3062   0.9275 -0.1356485 1.383297 
1 1 1    3   33   62 o   2.0563   0.6125   0.0064   0.0430  -0.0187   0.0555   0.0441   0.0679   1.7152   0.7714   2.3973   0.9515 -0.6820601 1.224918 
1 1 1    3   34    0 o   35.405   1.3396   12.675   1.3333   12.675   1.3333   12.675   1.3333   35.405   1.8944   35.405   1.8944 0.000000 0.000000 
1 1 1    3   34    1 o   39.842   1.1803   15.977   0.9355   15.553   1.3864   16.330   1.2677   39.347   1.7617   40.337   1.5713 -0.9899864 2.360695 
1 1 1    3   34    2 f   77.137   0.7500   59.596   1.1568   59.360   1.6186   59.843   1.6539   76.982   1.0513   77.292   1.0699 -0.3099670 1.499939 
1 1 1    3   34    3 o   24.846   1.4779   6.2062   0.7320   5.5384   1.0156   6.9281   1.0559   23.451   2.1654   26.241   2.0119 -2.790298 2.955820 
1 1 1    3   34    4 o   45.557   1.0139   20.694   0.9150   19.963   1.2039   21.694   1.4078   44.618   1.3492   46.496   1.5139 -1.877731 2.027857 
1 1 1    3   34    5 f   79.852   0.7731   63.882   1.2347   64.129   1.7436   63.634   1.7486   80.007   1.0897   79.697   1.0970 0.3101273 1.546232 
1 1 1    3   34    6 o   59.012   0.8137   34.878   0.9601   33.896   1.3404   35.913   1.3760   58.159   1.1523   59.865   1.1493 -1.706245 1.627492 
1 1 1    3   34    7 o   47.841   0.8392   22.933   0.8028   23.247   1.1494   22.634   1.1216   48.160   1.1933   47.522   1.1801 0.6377754 1.678331 
1 1 1    3   34    8 o   23.104   1.4734   5.3795   0.6803   5.1487   0.9644   5.6082   0.9598   22.606   2.1330   23.602   2.0333 -0.9950619 2.946826 
1 1 1    3   34    9 o   22.229   1.4983   4.9880   0.6648   5.2595   0.9302   4.7046   0.9504   22.854   2.0351   21.603   2.1996 1.251574 2.996629 
1 1 1    3   34   10 f   41.332   0.8839   17.143   0.7299   17.510   1.0160   16.751   1.0492   41.793   1.2155   40.871   1.2836 0.9217224 1.767778 
1 1 1    3   34   11 o   34.148   1.0151   11.680   0.6925   11.241   0.9521   12.174   1.0089   33.468   1.4224   34.827   1.4485 -1.358971 2.030122 
1 1 1    3   34   12 o   73.967   0.6841   54.807   1.0120   55.651   1.4312   53.962   1.4311   74.538   0.9600   73.396   0.9749 1.141975 1.368229 
1 1 1    3   34   13 o   84.389   0.7722   71.483   1.3003   69.498   1.8877   73.275   1.7937   83.266   1.1335   85.513   1.0488 -2.247932 1.544302 
1 1 1    3   34   14 o   70.808   0.6615   50.253   0.9362   48.972   1.3352   51.493   1.3132   69.917   0.9548   71.699   0.9158 -1.781967 1.322987 
1 1 1    3   34   15 o   21.503   1.4053   4.6716   0.6024   4.5283   0.8804   4.7978   0.8261   21.184   2.0779   21.822   1.8927 -0.6379890 2.810693 
1 1 1    3   34   16 o   22.414   1.2488   5.0597   0.5596   5.0202   0.7987   5.0978   0.7844   22.326   1.7888   22.502   1.7429 -0.1758728 2.497506 
1 1 1    3   34   17 o   37.969   0.7991   14.449   0.6065   15.142   0.8708   13.796   0.8452   38.854   1.1206   37.085   1.1395 1.768326 1.598224 
1 1 1    3   34   18 o   36.069   0.8240   13.048   0.5941   12.490   0.8302   13.634   0.8506   35.278   1.1767   36.861   1.1537 -1.582657 1.647920 
1 1 1    3   34   19 o   11.224   2.1711   1.3321   0.5025   1.4656   0.7174   1.2035   0.7040   11.737   3.0345   10.710   3.1061 1.027263 4.342295 
1 1 1    3   34   20 o   27.494   0.9521   7.5958   0.5234   7.4674   0.7299   7.7317   0.7509   27.255   1.3391   27.732   1.3538 -0.4766750 1.904206 
1 1 1    3   34   21 o   18.275   1.3336   3.3752   0.4866   3.1233   0.6809   3.6382   0.6957   17.573   1.9374   18.977   1.8331 -1.404573 2.667115 
1 1 1    3   34   22 o   31.190   0.8128   9.7669   0.5069   9.9176   0.7249   9.6226   0.7091   31.425   1.1534   30.955   1.1454 0.4700661 1.625505 
1 1 1    3   34   23 o   25.482   0.9427   6.5240   0.4800   6.7980   0.6956   6.2749   0.6633   25.992   1.3381   24.973   1.3281 1.018990 1.885314 
1 1 1    3   34   24 o   62.686   0.5795   39.411   0.7254   39.204   1.0539   39.597   0.9999   62.525   0.8427   62.847   0.7955 -0.3221245 1.158913 
1 1 1    3   34   25 o   26.880   0.8432   7.2793   0.4528   6.9210   0.6436   7.6304   0.6371   26.219   1.2273   27.541   1.1566 -1.321371 1.686442 
1 1 1    3   34   26 o   27.621   0.7825   7.6708   0.4321   7.9560   0.6186   7.3991   0.6038   28.123   1.0999   27.119   1.1132 1.004061 1.564938 
1 1 1    3   34   27 o   9.1430   1.8327   0.8497   0.3861   0.3100   0.5471   1.3857   0.5451   6.9056   2.7132   11.380   2.4646 -4.474802 3.665491 
1 1 1    3   34   28 o   5.9234   1.7644   0.0497   0.3590   0.1814   0.5182  -0.0719   0.4978   6.3445   2.5860   5.5023   2.4010 0.8422117 3.528742 
1 1 1    3   34   29 o   6.4487   1.7298   0.2246   0.3370  -0.1706   0.4829   0.6000   0.4706   5.1519   2.2979   7.7456   2.5862 -2.593689 3.459638 
1 1 1    3   34   30 o   30.036   0.6272   9.0874   0.3762   8.6613   0.5377   9.4960   0.5265   29.339   0.9163   30.732   0.8567 -1.393049 1.254387 
1 1 1    3   34   31 o   19.151   0.8491   3.7079   0.3249   3.7690   0.4710   3.6525   0.4488   19.298   1.2203   19.004   1.1809 0.2933388 1.698115 
1 1 1    3   34   32 o   13.595   1.1139   1.9000   0.3003   1.6307   0.4263   2.1653   0.4231   12.611   1.6904   14.579   1.4512 -1.968573 2.227863 
1 1 1    3   34   33 o   24.372   0.6374   5.9800   0.3097   6.0859   0.4587   5.8914   0.4197   24.563   0.9337   24.182   0.8679 0.3813953 1.274773 
1 1 1    3   34   34 o   20.873   0.6821   4.4041   0.2838   4.3987   0.4189   4.4088   0.3858   20.852   1.0044   20.894   0.9231 -0.4258728E-01 1.364176 
1 1 1    3   34   35 o   35.219   0.4783   12.474   0.3360   12.549   0.4945   12.409   0.4579   35.311   0.7002   35.128   0.6518 0.1833801 0.9565790 
1 1 1    3   34   36 o   18.158   0.7589   3.3497   0.2732   3.3675   0.4150   3.3361   0.3629   18.181   1.1414   18.135   1.0005 0.4620361E-01 1.517796 
1 1 1    3   34   37 o   5.4437   1.5103   0.2053   0.2391   0.2863   0.3645   0.1441   0.3168   5.8582   2.2346   5.0292   2.0325 0.8290477 3.020671 
1 1 1    3   34   38 o   4.6974   1.4210   0.0299   0.2365   0.0682   0.3524  -0.0016   0.3191   4.9196   2.0794   4.4752   1.9372 0.4443564 2.841958 
1 1 1    3   34   39 o   12.143   0.8354   1.5203   0.2011   1.7705   0.2878   1.2814   0.2812   13.146   1.0947   11.140   1.2622 2.006295 1.670826 
1 1 1    3   34   40 o   11.837   0.9474   1.4614   0.2240   1.3559   0.3134   1.5715   0.3201   11.388   1.3761   12.287   1.3027 -0.8997431 1.894883 
1 1 1    3   34   41 o   9.1654   1.1466   0.9122   0.2057   0.8475   0.2818   0.9860   0.3011   8.7403   1.6718   9.5905   1.5697 -0.8501816 2.293262 
1 1 1    3   34   42 o   3.6972   1.1890  -0.1115   0.1924  -0.1284   0.2852  -0.0975   0.2605   3.7428   1.7069   3.6517   1.6556 0.9106708E-01 2.377907 
1 1 1    3   34   43 o   7.8476   0.9808   0.6681   0.1494   0.8012   0.2182   0.5505   0.2051   8.6909   1.2553   7.0042   1.5074 1.686690 1.961610 
1 1 1    3   34   44 o   5.6013   1.1555   0.3591   0.1376   0.4111   0.2018   0.3140   0.1881   5.9532   1.6423   5.2493   1.6259 0.7038989 2.311007 
1 1 1    3   34   45 o   9.0419   0.7916   0.8790   0.1412   0.9443   0.1901   0.7986   0.2109   9.4746   1.0031   8.6092   1.2247 0.8653345 1.583133 
1 1 1    3   34   46 o   4.2885   1.0651   0.1913   0.1156   0.2642   0.1673   0.1247   0.1599   4.7924   1.5408   3.7846   1.4710 1.007853 2.130239 
1 1 1    3   34   47 o   3.5451   1.0033   0.0972   0.1079   0.0849   0.1579   0.1079   0.1479   3.5063   1.4280   3.5840   1.4098 -0.7773995E-01 2.006617 
1 1 1    3   34   48 o   3.9745   0.9709   0.1644   0.0992   0.2569   0.1419   0.0759   0.1388   4.6593   1.4061   3.2897   1.3392 1.369565 1.941835 
1 1 1    3   34   49 o   3.1516   0.9090   0.0633   0.0947   0.1265   0.1265  -0.0172   0.1428   3.5149   1.3234   2.7883   1.2465 0.7265444 1.818016 
1 1 1    3   34   50 o   3.0591   0.8858   0.0727   0.0862   0.0778   0.1164   0.0665   0.1282   3.0573   1.2335   3.0610   1.2716 -0.3628969E-02 1.771547 
1 1 1    3   34   51 o   3.0527   0.8520   0.0837   0.0788   0.1225   0.1071   0.0379   0.1163   3.3273   1.2244   2.7781   1.1851 0.5491753 1.703987 
1 1 1    3   34   52 o   3.1660   0.8406   0.0958   0.0767   0.1623   0.1069   0.0252   0.1102   3.6793   1.2327   2.6527   1.1432 1.026592 1.681219 
1 1 1    3   34   53 o   2.7270   0.7837   0.0504   0.0674   0.0202   0.0906   0.0880   0.1009   2.4384   1.0433   3.0156   1.1696 -0.5772350 1.567330 
1 1 1    3   34   54 o   3.8094   0.7643   0.1719   0.0607   0.1738   0.0817   0.1696   0.0908   3.8467   1.0383   3.7721   1.1218 0.7464623E-01 1.528559 
1 1 1    3   34   55 f   2.1768   0.6830  -0.0117   0.0599   0.0089   0.0832  -0.0339   0.0862   2.2847   0.9891   2.0688   0.9421 0.2159016 1.365992 
1 1 1    3   34   56 o   3.6452   0.6943   0.1541   0.0516   0.1554   0.0693   0.1526   0.0773   3.6763   0.9389   3.6141   1.0230 0.6220722E-01 1.388576 
1 1 1    3   34   57 o   3.4521   0.6699   0.1376   0.0482   0.1592   0.0670   0.1145   0.0693   3.7359   0.9051   3.1684   0.9878 0.5675130 1.339719 
1 1 1    3   34   58 o   3.3180   0.7381   0.1254   0.0540   0.1144   0.0706   0.1408   0.0837   3.1675   0.9990   3.4685   1.0868 -0.3010442 1.476164 
1 1 1    3   34   59 o   2.5925   0.6885   0.0628   0.0495   0.0839   0.0645   0.0327   0.0771   2.7933   0.9577   2.3917   0.9893 0.4016385 1.376927 
1 1 1    3   34   60 f   2.3124   0.6785   0.0239   0.0522   0.0533   0.0758  -0.0025   0.0720   2.5523   1.0079   2.0726   0.9087 0.4796724 1.357064 
1 1 1    3   35    0 o   10.037   3.0040   1.4462   0.8578   1.4462   0.8578   1.4462   0.8578   10.037   4.2483   10.037   4.2483 0.000000 0.000000 
1 1 1    3   35    1 o   42.597   0.8312   18.161   0.7074   19.400   1.0228   17.025   0.9794   43.988   1.1625   41.205   1.1884 2.783268 1.662486 
1 1 1    3   35    2 o  107.231   0.7231  115.213   1.5481  115.320   2.2573  115.118   2.1273  107.272   1.0521  107.190   0.9923 0.8139801E-01 1.446249 
1 1 1    3   35    3 o   38.894   1.0520   15.404   0.7968   16.228   1.0328   14.192   1.2524   40.219   1.2840   37.570   1.6667 2.648605 2.103938 
1 1 1    3   35    4 f   51.123   0.7998   26.124   0.8164   24.866   1.1157   27.574   1.1978   49.804   1.1201   52.443   1.1420 -2.639164 1.599581 
1 1 1    3   35    5 o   69.370   0.7551   48.083   1.0325   47.368   1.3456   49.107   1.6102   68.758   0.9785   69.982   1.1504 -1.224289 1.510300 
1 1 1    3   35    6 o   33.220   1.0429   11.095   0.6920   11.315   0.9608   10.859   0.9976   33.566   1.4312   32.875   1.5174 0.6910706 2.085807 
1 1 1    3   35    7 o   25.580   1.2263   6.5956   0.6262   6.7853   0.8676   6.3892   0.9048   25.971   1.6704   25.190   1.7960 0.7811565 2.452677 
1 1 1    3   35    8 o   35.951   0.9226   12.954   0.6629   12.344   0.9173   13.619   0.9589   35.068   1.3079   36.835   1.3017 -1.767021 1.845279 
1 1 1    3   35    9 o   67.358   0.6860   45.426   0.9235   44.424   1.2762   46.528   1.3381   66.580   0.9584   68.135   0.9819 -1.554878 1.372095 
1 1 1    3   35   10 o   9.9085   2.4470   0.8987   0.5998   1.0768   0.8627   0.7321   0.8346   10.485   3.5015   9.3323   3.4192 1.152426 4.894029 
1 1 1    3   35   11 o   36.929   0.8777   13.702   0.6477   13.109   0.9204   14.285   0.9116   36.132   1.2736   37.726   1.2082 -1.593513 1.755473 
1 1 1    3   35   12 o   34.606   0.9012   12.026   0.6236   12.077   0.8917   11.978   0.8725   34.676   1.2858   34.537   1.2631 0.1396103 1.802402 
1 1 1    3   35   13 o   61.018   0.6545   37.328   0.7985   36.485   1.1323   38.163   1.1261   60.330   0.9384   61.706   0.9125 -1.375885 1.308948 
1 1 1    3   35   14 o   42.977   0.7452   18.531   0.6404   18.449   0.9149   18.609   0.8967   42.882   1.0667   43.072   1.0409 -0.1893425 1.490441 
1 1 1    3   35   15 o   19.908   1.3192   4.0160   0.5233   4.3629   0.7353   3.6598   0.7450   20.792   1.7682   19.023   1.9581 1.768620 2.638337 
1 1 1    3   35   16 o   50.908   0.6518   25.983   0.6636   26.002   0.9349   25.964   0.9421   50.927   0.9179   50.889   0.9256 0.3850555E-01 1.303567 
1 1 1    3   35   17 o   30.072   0.8842   9.0889   0.5317   9.2767   0.7517   8.9008   0.7523   30.384   1.2370   29.759   1.2639 0.6250877 1.768479 
1 1 1    3   35   18 o   58.686   0.6430   34.498   0.7543   35.915   1.0877   33.185   1.0469   59.846   0.9087   57.526   0.9099 2.320145 1.285972 
1 1 1    3   35   19 o   67.769   0.6058   46.049   0.8208   45.994   1.1461   46.108   1.1760   67.730   0.8461   67.809   0.8671 -0.7884979E-01 1.211530 
1 1 1    3   35   20 o   16.899   1.3628   2.8993   0.4605   2.8413   0.6501   2.9576   0.6525   16.727   1.9432   17.070   1.9113 -0.3431396 2.725579 
1 1 1    3   35   21 o   19.326   1.1327   3.7760   0.4361   4.2391   0.6276   3.3435   0.6065   20.480   1.5322   18.171   1.6688 2.309372 2.265498 
1 1 1    3   35   22 o   36.795   0.6576   13.579   0.4836   14.089   0.6993   13.112   0.6696   37.456   0.9335   36.134   0.9266 1.321880 1.315248 
1 1 1    3   35   23 o   39.014   0.6300   15.280   0.4901   15.330   0.7221   15.238   0.6673   39.067   0.9242   38.961   0.8564 0.1051826 1.259959 
1 1 1    3   35   24 o   47.978   0.5534   23.068   0.5295   23.480   0.7826   22.720   0.7190   48.367   0.8091   47.590   0.7554 0.7772980 1.106880 
1 1 1    3   35   25 o   12.211   1.5427   1.5620   0.3626   2.0517   0.5303   1.1320   0.4970   14.170   1.8714   10.251   2.4531 3.918802 3.085430 
1 1 1    3   35   26 f   10.089   1.6492   1.0905   0.3518   0.5303   0.4982   1.6478   0.4968   7.5090   2.6523   12.669   1.9608 -5.160207 3.298381 
1 1 1    3   35   27 o   30.356   0.6255   9.2683   0.3797   9.3408   0.5424   9.1986   0.5317   30.471   0.8899   30.241   0.8792 0.2305317 1.250968 
1 1 1    3   35   28 o   14.171   1.1199   2.0499   0.3172   2.0362   0.4552   2.0629   0.4423   14.119   1.6121   14.222   1.5549 -0.1028357 2.239757 
1 1 1    3   35   29 o   7.2570   1.7376   0.5259   0.3013   0.4659   0.4298   0.5839   0.4224   6.9927   2.4643   7.5213   2.4503 -0.5286679 3.475190 
1 1 1    3   35   30 o   17.867   0.8726   3.2558   0.3101   3.0544   0.4540   3.4318   0.4245   17.330   1.3100   18.404   1.1532 -1.074287 1.745228 
1 1 1    3   35   31 o   22.904   0.6808   5.3014   0.3102   5.2961   0.4632   5.3058   0.4176   22.881   1.0123   22.927   0.9107 -0.4598045E-01 1.361671 
1 1 1    3   35   32 o   13.484   1.0441   1.8778   0.2789   1.8008   0.4191   1.9390   0.3736   13.207   1.5867   13.762   1.3575 -0.5556355 2.088154 
1 1 1    3   35   33 o   10.545   1.3167   1.1629   0.2703   1.3304   0.4172   1.0418   0.3548   11.266   1.8514   9.8250   1.8728 1.440842 2.633437 
1 1 1    3   35   34 o   6.4188   1.5986   0.4082   0.2548   0.4016   0.3808   0.4135   0.3428   6.4430   2.3145   6.3946   2.2057 0.4838133E-01 3.197202 
1 1 1    3   35   35 o   6.9984   1.5211   0.5398   0.2342   0.4698   0.3588   0.5918   0.3092   6.6840   2.2582   7.3128   2.0386 -0.6287627 3.042248 
1 1 1    3   35   36 o   9.7893   1.0583   0.9999   0.2072   0.9990   0.2952   1.0008   0.2909   9.7815   1.5087   9.7971   1.4846 -0.1567745E-01 2.116697 
1 1 1    3   35   37 o   11.707   0.8349   1.4149   0.1951   1.3464   0.2802   1.4792   0.2717   11.418   1.2271   11.996   1.1325 -0.5779505 1.669823 
1 1 1    3   35   38 o   14.696   0.7063   2.2035   0.2049   2.1405   0.2674   2.2932   0.3189   14.470   0.9240   14.923   1.0684 -0.4525995 1.412571 
1 1 1    3   35   39 o   9.3752   0.9320   0.8940   0.1717   1.1502   0.2725   0.7255   0.2210   10.456   1.3033   8.2945   1.3325 2.161345 1.863918 
1 1 1    3   35   40 o   4.6243   1.2299   0.1948   0.1544   0.2178   0.2258   0.1746   0.2117   4.7796   1.7744   4.4690   1.7035 0.3105893 2.459814 
1 1 1    3   35   41 o   11.432   0.6423   1.3534   0.1457   1.3211   0.2185   1.3793   0.1956   11.284   0.9680   11.581   0.8444 -0.2962093 1.284530 
1 1 1    3   35   42 o   7.0070   1.0451   0.5591   0.1418   0.6092   0.1965   0.5046   0.2050   7.3936   1.3801   6.6205   1.5699 0.7731657 2.090294 
1 1 1    3   35   43 o   3.5693   1.1130  -0.0059   0.1552  -0.0615   0.2374   0.0357   0.2052   3.5017   1.5844   3.6368   1.5635 -0.1350632 2.225912 
1 1 1    3   35   44 o   9.6833   0.6981   0.9929   0.1350   1.0223   0.1878   0.9615   0.1941   9.8494   0.9536   9.5172   1.0199 0.3322773 1.396276 
1 1 1    3   35   45 o   13.015   0.5134   1.7442   0.1332   1.5689   0.1821   1.9462   0.1954   12.306   0.7399   13.724   0.7120 -1.417873 1.026828 
1 1 1    3   35   46 f   3.6208   1.0092   0.1007   0.1123   0.1884   0.1594   0.0144   0.1582   4.1355   1.4965   3.1062   1.3544 1.029299 2.018394 
1 1 1    3   35   47 f   5.1388   0.9481   0.3188   0.0985   0.3163   0.1406   0.3212   0.1379   5.1110   1.3536   5.1667   1.3278 -0.5577469E-01 1.896154 
1 1 1    3   35   48 o   4.3992   0.8560   0.2291   0.0846   0.3524   0.1216   0.1133   0.1178   5.4732   1.1480   3.3253   1.2700 2.147911 1.711952 
1 1 1    3   35   49 o   8.5050   0.4751   0.7616   0.0803   0.7416   0.1073   0.7870   0.1211   8.4003   0.6387   8.6097   0.7035 -0.2094555 0.9502131 
1 1 1    3   35   50 o   4.5911   0.8398   0.2560   0.0771   0.2549   0.1011   0.2577   0.1191   4.6290   1.1058   4.5531   1.2642 0.7591343E-01 1.679585 
1 1 1    3   35   51 o   6.3044   0.5375   0.4206   0.0673   0.3725   0.0895   0.4833   0.1022   5.8950   0.7593   6.7138   0.7611 -0.8188605 1.075072 
1 1 1    3   35   52 o   5.7608   0.5525   0.3532   0.0633   0.3065   0.0849   0.4115   0.0949   5.3296   0.7964   6.1920   0.7659 -0.8623996 1.104929 
1 1 1    3   35   53 f   8.8918   0.2815   0.7650   0.0467   0.6988   0.0557   0.9221   0.0858   8.3013   0.3353   9.4823   0.4523 -1.181062 0.5630201 
1 1 1    3   35   54 o   2.4570   0.7146   0.0129   0.0592  -0.0438   0.0774   0.0931   0.0920   1.9000   0.8755   3.0141   1.1298 -1.114099 1.429297 
1 1 1    3   35   55 o   2.7068   0.6882   0.0745   0.0483   0.0941   0.0655   0.0511   0.0716   2.9175   0.9651   2.4961   0.9813 0.4214346 1.376326 
1 1 1    3   35   56 o   2.2080   0.6445   0.0258   0.0463   0.0199   0.0647   0.0320   0.0662   2.1469   0.8983   2.2690   0.9245 -0.1221304 1.289036 
1 1 1    3   35   57 o   2.1284   0.6067   0.0216   0.0420   0.0568   0.0584  -0.0161   0.0604   2.4442   0.9031   1.8126   0.8104 0.6316233 1.213426 
1 1 1    3   35   58 o   2.0627   0.6169   0.0136   0.0439   0.0096   0.0614   0.0178   0.0628   2.0192   0.8611   2.1063   0.8836 -0.8718491E-01 1.233773 
1 1 1    3   35   59 o   2.4439   0.6880   0.0424   0.0520   0.0071   0.0779   0.0708   0.0699   2.2108   0.9570   2.6771   0.9887 -0.4662330 1.375984 
1 1 1    3   36    0 o   41.538   0.7502   17.315   0.8801   17.315   0.8801   17.315   0.8801   41.538   1.0610   41.538   1.0610 0.000000 0.000000 
1 1 1    3   36    1 o   27.395   1.0587   7.5542   0.5792   7.5745   0.7983   7.5315   0.8417   27.439   1.4547   27.352   1.5386 0.8766365E-01 2.117422 
1 1 1    3   36    2 o   25.452   1.0610   6.5210   0.5400   6.4665   0.7702   6.5736   0.7573   25.346   1.5193   25.559   1.4815 -0.2130432 2.122083 
1 1 1    3   36    3 o   19.273   1.3900   3.7510   0.5348   4.0879   0.7703   3.4376   0.7429   20.113   1.9151   18.433   2.0151 1.679371 2.779979 
1 1 1    3   36    4 o   16.885   1.5670   2.9044   0.5265   3.1870   0.7371   2.6101   0.7522   17.742   2.0774   16.028   2.3465 1.713186 3.133965 
1 1 1    3   36    5 o   48.679   0.6829   23.762   0.6648   23.830   0.9349   23.692   0.9455   48.750   0.9588   48.607   0.9726 0.1425323 1.365739 
1 1 1    3   36    6 o   34.236   0.8633   11.866   0.5858   12.708   0.7964   10.873   0.8649   35.582   1.1191   32.891   1.3148 2.691113 1.726518 
1 1 1    3   36    7 o   26.508   1.0072   7.0695   0.5340   7.1065   0.7558   7.0326   0.7545   26.578   1.4219   26.438   1.4269 0.1390743 2.014455 
1 1 1    3   36    8 o   8.1509   2.2467   0.4216   0.5357   0.6325   0.7335   0.1805   0.7841   8.6997   3.2036   7.6020   3.1508 1.097718 4.493395 
1 1 1    3   36    9 o   46.697   0.7264   21.879   0.6775   21.914   0.9356   21.841   0.9825   46.740   1.0009   46.654   1.0529 0.8530045E-01 1.452732 
1 1 1    3   36   10 o   47.208   0.7088   22.357   0.6687   22.362   0.9286   22.352   0.9638   47.216   0.9833   47.200   1.0210 0.1649094E-01 1.417509 
1 1 1    3   36   11 o   27.655   1.0442   7.6659   0.5740   7.3883   0.7649   8.0240   0.8685   27.093   1.4116   28.217   1.5390 -1.124083 2.088375 
1 1 1    3   36   12 o   20.565   1.2140   4.2734   0.4990   4.0729   0.7036   4.4763   0.7077   20.075   1.7523   21.054   1.6807 -0.9795151 2.428039 
1 1 1    3   36   13 o   44.894   0.6748   20.228   0.6057   20.652   0.8532   19.797   0.8601   45.371   0.9402   44.417   0.9682 0.9536819 1.349601 
1 1 1    3   36   14 o   34.634   0.8016   12.068   0.5541   11.867   0.8060   12.248   0.7630   34.355   1.1731   34.914   1.0927 -0.5591812 1.603144 
1 1 1    3   36   15 o   25.607   0.9047   6.5936   0.4627   6.7849   0.6754   6.4244   0.6353   25.954   1.3011   25.261   1.2575 0.6929703 1.809420 
1 1 1    3   36   16 o   29.705   0.8150   8.8924   0.4832   8.5902   0.6986   9.1696   0.6690   29.213   1.1957   30.196   1.1078 -0.9831562 1.630035 
1 1 1    3   36   17 o   19.382   1.1506   3.8147   0.4448   3.5628   0.6369   4.0546   0.6214   18.745   1.6988   20.019   1.5521 -1.274763 2.301105 
1 1 1    3   36   18 o   50.602   0.5912   25.693   0.5982   25.882   0.8557   25.511   0.8367   50.783   0.8425   50.420   0.8298 0.3624039 1.182487 
1 1 1    3   36   19 o   22.364   0.9638   5.0655   0.4298   4.8069   0.6217   5.3022   0.5948   21.806   1.4255   22.923   1.2975 -1.117096 1.927598 
1 1 1    3   36   20 o   33.693   0.6800   11.408   0.4573   11.499   0.6692   11.328   0.6264   33.814   0.9895   33.572   0.9329 0.2417908 1.359932 
1 1 1    3   36   21 f   29.953   0.7265   9.0306   0.4346   9.0509   0.6326   9.0125   0.5980   29.979   1.0550   29.926   0.9992 0.5278206E-01 1.453042 
1 1 1    3   36   22 f   17.841   1.0648   3.2425   0.3788   3.4562   0.5288   3.0174   0.5428   18.460   1.4322   17.223   1.5759 1.237135 2.129527 
1 1 1    3   36   23 o   13.473   1.3260   1.8620   0.3567   1.7173   0.4979   2.0146   0.5112   12.926   1.9260   14.020   1.8232 -1.094016 2.652090 
1 1 1    3   36   24 o   6.9662   1.8345   0.4021   0.3476   0.2479   0.5040   0.5419   0.4800   6.4516   2.5816   7.4807   2.6072 -1.029070 3.669055 
1 1 1    3   36   25 o   33.341   0.5865   11.177   0.3910   11.400   0.5607   10.967   0.5456   33.663   0.8328   33.019   0.8261 0.6433678 1.173051 
1 1 1    3   36   26 o   10.369   1.6591   1.1768   0.3369   1.0152   0.4820   1.3311   0.4710   9.6213   2.4874   11.117   2.1963 -1.496187 3.318259 
1 1 1    3   36   27 f   14.035   1.1332   2.0232   0.3169   2.0124   0.4679   2.0323   0.4308   13.984   1.6728   14.086   1.5291 -0.1017532 2.266389 
1 1 1    3   36   28 o   9.7988   1.5407   1.0492   0.2940   1.0563   0.4263   1.0428   0.4059   9.8184   2.2223   9.7791   2.1345 0.3930473E-01 3.081354 
1 1 1    3   36   29 f   22.982   0.6934   5.3451   0.3163   5.3727   0.4779   5.3236   0.4220   23.017   1.0381   22.946   0.9194 0.7090759E-01 1.386755 
1 1 1    3   36   30 o   13.143   1.0568   1.7760   0.2772   1.9368   0.4045   1.6335   0.3807   13.708   1.4754   12.579   1.5134 1.128449 2.113548 
1 1 1    3   36   31 f   14.284   0.9175   2.0587   0.2590   2.5626   0.3926   1.6702   0.3447   15.822   1.2405   12.746   1.3522 3.076418 1.835047 
1 1 1    3   36   32 f   12.001   0.9382   1.4813   0.2242   1.6800   0.3243   1.2994   0.3102   12.786   1.2682   11.216   1.3830 1.569879 1.876468 
1 1 1    3   36   33 o   5.9249   1.4376   0.3585   0.2064   0.3234   0.2977   0.3910   0.2864   5.7540   2.0485   6.0958   2.0175 -0.3418708 2.875127 
1 1 1    3   36   34 o   8.0182   1.3314   0.7142   0.2088   0.7230   0.3157   0.7073   0.2784   8.0303   1.9762   8.0061   1.7848 0.2425385E-01 2.662834 
1 1 1    3   36   35 o   9.1061   1.0572   0.8860   0.1863   1.0455   0.2684   0.7378   0.2587   10.008   1.3410   8.2046   1.6348 1.802996 2.114381 
1 1 1    3   36   36 o   5.1883   1.3232   0.2672   0.1759   0.2583   0.2568   0.2751   0.2415   5.1671   1.8964   5.2095   1.8459 -0.4233932E-01 2.646464 
1 1 1    3   36   37 o   5.1001   1.3297   0.2520   0.1833   0.3305   0.2406   0.1434   0.2830   5.5096   1.8491   4.6906   1.9114 0.8189869 2.659470 
1 1 1    3   36   38 o   4.1597   1.2139   0.0958   0.1628   0.0845   0.2498   0.1042   0.2146   4.2224   1.7660   4.0970   1.6661 0.1253886 2.427861 
1 1 1    3   36   39 o   4.5676   1.2002   0.1917   0.1531   0.0718   0.2244   0.2961   0.2094   3.9755   1.6689   5.1596   1.7253 -1.184103 2.400378 
1 1 1    3   36   40 o   11.192   0.6156   1.2909   0.1371   1.4893   0.2016   1.1205   0.1869   12.001   0.8401   10.384   0.8999 1.616838 1.231127 
1 1 1    3   36   41 o   13.017   0.5238   1.7355   0.1360   1.6103   0.1844   1.8850   0.2014   12.507   0.7371   13.527   0.7445 -1.020576 1.047676 
1 1 1    3   36   42 o   3.6269   1.0204   0.0520   0.1224  -0.0989   0.1688   0.2191   0.1777   2.7866   1.2875   4.4671   1.5833 -1.680510 2.040705 
1 1 1    3   36   43 o   3.4883   1.0102   0.0781   0.1133   0.0367   0.1606   0.1191   0.1598   3.2614   1.3922   3.7152   1.4643 -0.4537838 2.020465 
1 1 1    3   36   44 o   9.3410   0.5529   0.9137   0.1032   0.9298   0.1494   0.8990   0.1428   9.4132   0.7934   9.2688   0.7702 0.1444998 1.105788 
1 1 1    3   36   45 o   3.0475   0.9077   0.0463   0.0952   0.0805   0.1351   0.0125   0.1341   3.2426   1.3209   2.8524   1.2453 0.3902547 1.815338 
1 1 1    3   36   46 o   3.4880   0.9671   0.1222   0.0984   0.1002   0.1341   0.1480   0.1449   3.3089   1.3283   3.6671   1.4060 -0.3582406 1.934260 
1 1 1    3   36   47 o   2.5342   0.8159  -0.0386   0.0927   0.0060   0.1256  -0.0918   0.1374   2.6831   1.1866   2.3853   1.1202 0.2978036 1.631816 
1 1 1    3   36   48 o   3.2636   0.9031   0.0954   0.0878   0.0372   0.1180   0.1673   0.1313   2.7875   1.1916   3.7398   1.3574 -0.9522765 1.806196 
1 1 1    3   36   49 o   2.8402   0.7824   0.0236   0.0756  -0.1073   0.1052   0.1634   0.1087   1.9903   0.9505   3.6902   1.2430 -1.699905 1.564759 
1 1 1    3   36   50 o   6.4841   0.4613   0.4405   0.0594   0.4242   0.0788   0.4618   0.0903   6.3625   0.6196   6.6058   0.6834 -0.2433043 0.9225090 
1 1 1    3   36   51 o   3.6365   0.7729   0.1562   0.0607   0.1544   0.0847   0.1581   0.0871   3.6185   1.0851   3.6545   1.1010 -0.3606009E-01 1.545882 
1 1 1    3   36   52 o   3.6531   0.7095   0.1569   0.0543   0.1863   0.0744   0.1232   0.0796   4.0307   0.9395   3.2754   1.0633 0.7552431 1.418903 
1 1 1    3   36   53 o   3.3561   0.6729   0.1305   0.0502   0.1795   0.0686   0.0736   0.0738   3.9812   0.8842   2.7309   1.0145 1.250338 1.345767 
1 1 1    3   36   54 o   2.6759   0.6849   0.0706   0.0478   0.0490   0.0667   0.0936   0.0686   2.4314   0.9489   2.9204   0.9878 -0.4889386 1.369720 
1 1 1    3   36   55 o   1.9320   0.6004  -0.0066   0.0450  -0.0192   0.0631   0.0063   0.0641   1.8343   0.8242   2.0297   0.8733 -0.1954156 1.200818 
1 1 1    3   36   56 o   1.9687   0.5918   0.0054   0.0412  -0.0142   0.0557   0.0290   0.0612   1.7521   0.7811   2.1853   0.8894 -0.4332225 1.183641 
1 1 1    3   36   57 o   4.7609   0.3652   0.2447   0.0319   0.2652   0.0393   0.2047   0.0549   5.1028   0.3850   4.4190   0.6208 0.6837397 0.7304806 
1 1 1    3   37    0 o   15.844   1.4091   2.5568   0.6382   2.5568   0.6382   2.5568   0.6382   15.844   1.9927   15.844   1.9927 0.000000 0.000000 
1 1 1    3   37    1 o   29.685   0.8447   8.8604   0.5013   9.1991   0.7144   8.5319   0.7036   30.245   1.1810   29.124   1.2080 1.121132 1.689394 
1 1 1    3   37    2 o   37.318   0.7771   13.991   0.5744   13.970   0.7612   14.018   0.8753   37.298   1.0205   37.338   1.1721 -0.3997040E-01 1.554117 
1 1 1    3   37    3 o   34.264   0.8035   11.833   0.5477   11.474   0.8105   12.135   0.7430   33.773   1.1999   34.754   1.0689 -0.9808235 1.606950 
1 1 1    3   37    4 o   37.490   0.7163   14.113   0.5370   13.974   0.7522   14.257   0.7669   37.303   1.0082   37.677   1.0177 -0.3735390 1.432584 
1 1 1    3   37    5 o   35.993   0.7182   13.000   0.5167   12.675   0.7158   13.353   0.7467   35.525   1.0074   36.460   1.0239 -0.9354706 1.436441 
1 1 1    3   37    6 o   12.047   1.8710   1.5514   0.4386   1.5859   0.6229   1.5174   0.6177   12.185   2.6309   11.910   2.6611 0.2746611 3.742048 
1 1 1    3   37    7 o   28.242   0.8591   8.0227   0.4835   7.9539   0.6557   8.1048   0.7159   28.116   1.1661   28.367   1.2618 -0.2506924 1.718132 
1 1 1    3   37    8 o   27.934   0.8463   7.8553   0.4728   8.0038   0.6701   7.7082   0.6671   28.199   1.1882   27.670   1.2054 0.5282211 1.692627 
1 1 1    3   37    9 o   32.694   0.7228   10.744   0.4724   10.393   0.6676   11.097   0.6687   32.156   1.0381   33.232   1.0060 -1.076298 1.445577 
1 1 1    3   37   10 o   21.972   0.9825   4.8736   0.4317   4.7596   0.6085   4.9891   0.6125   21.712   1.4013   22.233   1.3775 -0.5210209 1.964960 
1 1 1    3   37   11 o   11.402   1.8477   1.3955   0.4125   1.3902   0.5830   1.4007   0.5839   11.380   2.6148   11.424   2.6113 -0.4377365E-01 3.695416 
1 1 1    3   37   12 o   20.861   1.0984   4.4203   0.4565   4.6046   0.6274   4.2130   0.6655   21.338   1.4702   20.384   1.6323 0.9540634 2.196779 
1 1 1    3   37   13 o   9.4054   2.0308   0.9260   0.4365   1.2569   0.5946   0.5391   0.6428   10.787   2.7479   8.0243   2.9908 2.762303 4.061500 
1 1 1    3   37   14 o   24.207   0.9677   5.9263   0.4682   5.7438   0.6663   6.1044   0.6581   23.833   1.3978   24.581   1.3386 -0.7478848 1.935346 
1 1 1    3   37   15 o   7.2316   1.9839   0.3619   0.4112   0.2511   0.5631   0.4886   0.6020   6.7639   2.7194   7.6993   2.8894 -0.9354615 3.967817 
1 1 1    3   37   16 o   10.646   1.7692   1.2321   0.3741   1.4989   0.5254   0.9577   0.5328   11.857   2.2975   9.4340   2.6911 2.423246 3.538443 
1 1 1    3   37   17 o   16.877   1.1410   2.8951   0.3848   2.7880   0.5299   3.0144   0.5595   16.550   1.6009   17.204   1.6261 -0.6540203 2.281958 
1 1 1    3   37   18 o   6.8979   1.8581   0.3718   0.3559   0.4001   0.5012   0.3430   0.5054   6.9976   2.6343   6.7981   2.6212 0.1994777 3.716184 
1 1 1    3   37   19 o   6.5429   1.8012   0.2960   0.3414   0.3918   0.4822   0.1997   0.4835   6.8877   2.5858   6.1982   2.5083 0.6895041 3.602452 
1 1 1    3   37   20 o   23.512   0.7545   5.5729   0.3543   5.9981   0.5103   5.1773   0.4923   24.380   1.0466   22.643   1.0871 1.737411 1.509003 
1 1 1    3   37   21 o   34.474   0.5609   11.950   0.3865   11.958   0.5573   11.943   0.5365   34.481   0.8081   34.467   0.7782 0.1441574E-01 1.121881 
1 1 1    3   37   22 o   11.307   1.5100   1.3962   0.3282   1.0332   0.4803   1.7142   0.4494   9.7052   2.4679   12.909   1.7408 -3.203724 3.020065 
1 1 1    3   37   23 o   31.475   0.6347   10.031   0.3972   9.5320   0.5857   10.457   0.5405   30.730   0.9529   32.220   0.8388 -1.489820 1.269485 
1 1 1    3   37   24 f   6.1072   1.7343   0.2255   0.3256   0.0832   0.5084   0.3245   0.4240   5.8872   2.4934   6.3272   2.4112 -0.4399920 3.468601 
1 1 1    3   37   25 o   25.697   0.7053   6.6641   0.3610   6.9292   0.5395   6.4493   0.4857   26.147   1.0317   25.247   0.9619 0.8997440 1.410577 
1 1 1    3   37   26 o   32.367   0.5946   10.584   0.3839   10.476   0.5616   10.678   0.5260   32.200   0.8720   32.533   0.8084 -0.3323555 1.189121 
1 1 1    3   37   27 o   26.395   0.6500   7.0820   0.3405   6.7955   0.5083   7.3151   0.4585   25.887   0.9817   26.904   0.8522 -1.017403 1.299984 
1 1 1    3   37   28 o   4.8924   1.4803   0.0314   0.2573   0.0283   0.3501   0.0351   0.3794   4.7942   2.0511   4.9907   2.1351 -0.1964869 2.960695 
1 1 1    3   37   29 o   22.441   0.5772   5.0960   0.2589   5.1194   0.3602   5.0710   0.3723   22.499   0.8006   22.383   0.8316 0.1164627 1.154318 
1 1 1    3   37   30 o   19.698   0.6093   3.9398   0.2398   3.7815   0.3421   4.0926   0.3361   19.301   0.8863   20.095   0.8363 -0.7946796 1.218603 
1 1 1    3   37   31 o   10.152   1.0452   1.0800   0.2117   1.1492   0.2972   1.0087   0.3016   10.501   1.4153   9.8022   1.5384 0.6988297 2.090365 
1 1 1    3   37   32 o   5.8162   1.4005   0.3437   0.2015   0.2082   0.2831   0.4828   0.2867   5.0598   1.9595   6.5726   2.0016 -1.512776 2.801031 
1 1 1    3   37   33 o   10.332   1.0137   1.1428   0.2066   1.0067   0.3048   1.2585   0.2810   9.6992   1.5711   10.965   1.2814 -1.266129 2.027390 
1 1 1    3   37   34 o   12.750   0.7105   1.6717   0.1807   1.7652   0.2676   1.5933   0.2451   13.069   1.0237   12.431   0.9856 0.6378040 1.421038 
1 1 1    3   37   35 o   5.0111   1.2555   0.2492   0.1640   0.1278   0.2358   0.3630   0.2282   4.3453   1.7544   5.6769   1.7966 -1.331590 2.511086 
1 1 1    3   37   36 o   10.160   0.8928   1.0874   0.1750   1.0556   0.2193   1.1432   0.2905   10.035   1.0929   10.286   1.4121 -0.2506409 1.785637 
1 1 1    3   37   37 o   9.4671   0.7996   0.9425   0.1507   1.0725   0.2226   0.8325   0.2049   10.078   1.1044   8.8563   1.1566 1.221554 1.599185 
1 1 1    3   37   38 o   8.0659   0.9002   0.7152   0.1384   0.5382   0.1917   0.9080   0.2000   6.8766   1.4401   9.2553   1.0806 -2.378661 1.800434 
1 1 1    3   37   39 o   9.4595   0.6917   0.9394   0.1305   1.0115   0.1930   0.8787   0.1772   9.7882   0.9860   9.1309   0.9703 0.6573009 1.383376 
1 1 1    3   37   40 o   9.2947   0.6862   0.9076   0.1270   0.8005   0.1715   1.0374   0.1888   8.6841   0.9876   9.9054   0.9530 -1.221374 1.372473 
1 1 1    3   37   41 o   10.069   0.5527   1.0577   0.1113   1.0741   0.1567   1.0411   0.1580   10.153   0.7719   9.9855   0.7913 0.1675863 1.105438 
1 1 1    3   37   42 o   4.4284   0.9716   0.2220   0.1003   0.1253   0.1373   0.3327   0.1468   3.5859   1.3706   5.2710   1.3776 -1.685077 1.943250 
1 1 1    3   37   43 o   3.4738   0.9305   0.1158   0.0915   0.0580   0.1275   0.1770   0.1313   3.0427   1.2664   3.9048   1.3636 -0.8620732 1.860966 
1 1 1    3   37   44 o   4.9289   0.8959   0.2961   0.0886   0.3276   0.1322   0.2705   0.1194   5.1569   1.2851   4.7010   1.2486 0.4559622 1.791761 
1 1 1    3   37   45 o   4.4845   0.8570   0.2461   0.0787   0.2296   0.1095   0.2637   0.1133   4.3253   1.2156   4.6436   1.2084 -0.3182721 1.714009 
1 1 1    3   37   46 o   5.1283   0.7120   0.3024   0.0713   0.2398   0.1004   0.3661   0.1013   4.4762   1.1227   5.7804   0.8760 -1.304193 1.424021 
1 1 1    3   37   47 o   2.9447   0.8127   0.0809   0.0690   0.0741   0.0944   0.0888   0.1012   2.8655   1.1266   3.0239   1.1716 -0.1583261 1.625335 
1 1 1    3   37   48 o   3.2605   0.8275   0.1173   0.0687   0.1036   0.0935   0.1334   0.1012   3.1144   1.1440   3.4066   1.1960 -0.2922201 1.655025 
1 1 1    3   37   49 o   2.5062   0.7475   0.0300   0.0642   0.0359   0.0887   0.0235   0.0930   2.5288   1.0546   2.4837   1.0597 0.4504228E-01 1.495022 
1 1 1    3   37   50 o   2.1175   0.6787  -0.0277   0.0619  -0.0286   0.0867  -0.0269   0.0884   2.1026   0.9541   2.1324   0.9657 -0.2983284E-01 1.357500 
1 1 1    3   37   51 o   1.9353   0.6311  -0.0588   0.0583  -0.1109   0.0817  -0.0047   0.0833   1.6714   0.8075   2.1992   0.9702 -0.5277948 1.262286 
1 1 1    3   37   52 o   3.7733   0.6288   0.1598   0.0475   0.1114   0.0647   0.2168   0.0701   3.1296   0.9500   4.4170   0.8240 -1.287430 1.257510 
1 1 1    3   37   53 o   2.2858   0.6356   0.0161   0.0498   0.0878   0.0673  -0.0705   0.0740   2.8498   0.9778   1.7218   0.8124 1.127977 1.271295 
1 1 1    3   37   54 o   2.8236   0.6433   0.0854   0.0425   0.0564   0.0590   0.1167   0.0613   2.4449   0.9071   3.2023   0.9126 -0.7574501 1.286679 
1 1 1    3   37   55 o   2.1957   0.6113   0.0339   0.0400   0.0157   0.0557   0.0534   0.0575   1.9934   0.8338   2.3980   0.8942 -0.4046069 1.222604 
1 1 1    3   38    0 o   4.3191   1.9766   0.0338   0.5507   0.0338   0.5507   0.0338   0.5507   4.3191   2.7954   4.3191   2.7954 0.000000 0.000000 
1 1 1    3   38    1 f   38.275   0.6549   14.734   0.5001   14.888   0.6855   14.559   0.7312   38.496   0.8904   38.054   0.9608 0.4427071 1.309898 
1 1 1    3   38    2 o   71.056   0.5825   50.725   0.8226   50.997   1.1050   50.386   1.2320   71.286   0.7750   70.826   0.8697 0.4602280 1.164957 
1 1 1    3   38    3 o   13.753   1.4606   1.9858   0.3853   2.3750   0.5432   1.5917   0.5466   15.268   1.7787   12.238   2.3174 3.030688 2.921299 
1 1 1    3   38    4 o   19.391   1.1280   3.8123   0.4308   3.8499   0.6715   3.7861   0.5615   19.447   1.7264   19.335   1.4521 0.1118717 2.255926 
1 1 1    3   38    5 o   28.192   0.7357   7.9989   0.4147   8.2175   0.5909   7.7868   0.5822   28.572   1.0341   27.811   1.0467 0.7610207 1.471352 
1 1 1    3   38    6 o   19.328   0.9929   3.7856   0.3834   3.9821   0.5410   3.5873   0.5434   19.839   1.3634   18.817   1.4439 1.022221 1.985871 
1 1 1    3   38    7 o   17.899   1.0546   3.2516   0.3773   3.3530   0.5308   3.1480   0.5364   18.186   1.4592   17.611   1.5230 0.5753059 2.109262 
1 1 1    3   38    8 o   13.473   1.4588   1.8832   0.3805   1.5646   0.5213   2.2465   0.5566   12.132   2.2322   14.815   1.8787 -2.682901 2.917572 
1 1 1    3   38    9 o   36.334   0.6100   13.268   0.4431   13.706   0.6302   12.840   0.6232   36.929   0.8533   35.740   0.8718 1.189224 1.219900 
1 1 1    3   38   10 o   14.534   1.2379   2.1667   0.3573   1.8668   0.5034   2.4711   0.5071   13.496   1.8649   15.573   1.6282 -2.076406 2.475717 
1 1 1    3   38   11 o   9.0481   1.8469   0.8811   0.3546   0.7650   0.5027   0.9960   0.5003   8.5164   2.6620   9.5799   2.5609 -1.063460 3.693802 
1 1 1    3   38   12 o   15.203   1.1475   2.3596   0.3486   2.4728   0.4929   2.2463   0.4931   15.576   1.5821   14.831   1.6625 0.7450943 2.294989 
1 1 1    3   38   13 o   14.949   1.1526   2.2795   0.3425   1.9548   0.4741   2.6339   0.4953   13.820   1.7152   16.078   1.5402 -2.257886 2.305194 
1 1 1    3   38   14 o   15.042   1.1598   2.3068   0.3476   2.5995   0.5048   2.0427   0.4794   15.958   1.5815   14.125   1.6969 1.833696 2.319625 
1 1 1    3   38   15 o   16.202   1.0335   2.6937   0.3262   1.9633   0.4517   3.4892   0.4714   13.854   1.6304   18.550   1.2707 -4.696837 2.067081 
1 1 1    3   38   16 o   7.2987   1.7877   0.5225   0.3187   0.5107   0.4487   0.5345   0.4528   7.2405   2.5210   7.3570   2.5353 -0.1164641 3.575367 
1 1 1    3   38   17 o   21.063   0.8965   4.4808   0.3766   4.1598   0.5105   4.8640   0.5579   20.242   1.2610   21.885   1.2746 -1.642778 1.792975 
1 1 1    3   38   18 o   8.8807   1.8225   0.8366   0.3649   1.2511   0.5214   0.4386   0.5109   10.655   2.4891   7.1067   2.6628 3.547956 3.645010 
1 1 1    3   38   19 o   14.166   1.3141   2.0891   0.3686   2.4625   0.5286   1.7357   0.5142   15.441   1.7115   12.891   1.9944 2.550426 2.628124 
1 1 1    3   38   20 o   27.471   0.6574   7.6247   0.3609   7.6584   0.5208   7.5936   0.5006   27.524   0.9462   27.417   0.9129 0.1065998 1.314751 
1 1 1    3   38   21 o   9.6052   1.5643   1.0233   0.3235   0.4237   0.4620   1.6003   0.4532   6.8292   2.5375   12.381   1.8302 -5.551997 3.128653 
1 1 1    3   38   22 o   6.7106   1.7191   0.3945   0.3067   0.6303   0.4482   0.1868   0.4206   7.6707   2.5240   5.7504   2.3345 1.920282 3.438117 
1 1 1    3   38   23 o   16.497   0.9603   2.7969   0.3165   2.7537   0.4556   2.8371   0.4401   16.363   1.3921   16.632   1.3232 -0.2682190 1.920655 
1 1 1    3   38   24 o   19.657   0.6764   3.9202   0.2659   3.9053   0.3792   3.9346   0.3729   19.618   0.9664   19.697   0.9465 -0.7927513E-01 1.352716 
1 1 1    3   38   25 o   21.535   0.5951   4.6920   0.2561   4.7500   0.3699   4.6386   0.3550   21.659   0.8539   21.411   0.8290 0.2478676 1.190110 
1 1 1    3   38   26 f   5.6612   1.4766   0.2838   0.2231   0.3880   0.3249   0.1910   0.3068   6.1715   2.1456   5.1509   2.0292 1.020636 2.953211 
1 1 1    3   38   27 o   7.2937   1.4159   0.5944   0.2128   0.5827   0.3061   0.6053   0.2961   7.2226   2.0334   7.3649   1.9708 -0.1422391 2.831759 
1 1 1    3   38   28 o   30.260   0.4186   9.2275   0.2533   9.1387   0.3569   9.3178   0.3597   30.113   0.5926   30.407   0.5914 -0.2940617 0.8372203 
1 1 1    3   38   29 o   14.156   0.7076   2.0560   0.2001   1.9283   0.2818   2.1859   0.2842   13.703   1.0281   14.610   0.9727 -0.9064980 1.415295 
1 1 1    3   38   30 o   5.5941   1.3954   0.3255   0.1959   0.2671   0.2831   0.3790   0.2713   5.3044   1.9833   5.8837   1.9635 -0.5792661 2.790828 
1 1 1    3   38   31 o   6.7863   1.3197   0.5274   0.1844   0.5698   0.2718   0.4912   0.2509   7.0246   1.8920   6.5480   1.8402 0.4765615 2.639299 
1 1 1    3   38   32 o   9.5466   1.0828   1.0446   0.1907   0.7803   0.2937   1.2373   0.2508   8.2242   1.8328   10.869   1.1536 -2.644640 2.165663 
1 1 1    3   38   33 o   7.8591   1.1049   0.6935   0.1674   0.7837   0.2441   0.6134   0.2301   8.3778   1.5122   7.3404   1.6113 1.037358 2.209734 
1 1 1    3   38   34 o   7.8703   1.0028   0.6848   0.1540   0.6689   0.2250   0.6988   0.2112   7.6883   1.5173   8.0523   1.3115 -0.3639627 2.005523 
1 1 1    3   38   35 o   9.5655   0.8543   0.9750   0.1554   0.9593   0.1919   1.0049   0.2647   9.5553   1.0042   9.5756   1.3823 -0.2034378E-01 1.708540 
1 1 1    3   38   36 o   7.6612   0.9046   0.6480   0.1352   0.6977   0.1911   0.5982   0.1913   8.0427   1.1883   7.2798   1.3642 0.7629442 1.809173 
1 1 1    3   38   37 o   4.3323   1.0663   0.1722   0.1257   0.0160   0.1736   0.3443   0.1822   3.2837   1.4252   5.3808   1.5864 -2.097127 2.132608 
1 1 1    3   38   38 o   3.2801   0.9946   0.0318   0.1171   0.0557   0.1646   0.0074   0.1667   3.3890   1.4263   3.1713   1.3865 0.2177217 1.989192 
1 1 1    3   38   39 o   3.6007   0.9913   0.0867   0.1114  -0.0345   0.1548   0.2168   0.1604   2.8605   1.2875   4.3409   1.5076 -1.480353 1.982585 
1 1 1    3   38   40 o   2.5210   0.8266  -0.0804   0.0995  -0.0849   0.1396  -0.0758   0.1420   2.4918   1.1586   2.5502   1.1792 -0.5836725E-01 1.653187 
1 1 1    3   38   41 o   6.7650   0.6960   0.5108   0.0891   0.3763   0.1235   0.6571   0.1287   5.6985   1.1234   7.8316   0.8218 -2.133119 1.391935 
1 1 1    3   38   42 o   3.2609   0.8855   0.0960   0.0861   0.0167   0.1208   0.1781   0.1229   2.6988   1.1801   3.8230   1.3207 -1.124208 1.771075 
1 1 1    3   38   43 o   3.3989   0.8604   0.1242   0.0785   0.1913   0.1098   0.0542   0.1122   3.9496   1.2460   2.8483   1.1868 1.101334 1.720789 
1 1 1    3   38   44 o   2.9621   0.8179   0.0738   0.0728   0.0217   0.1020   0.1280   0.1041   2.5577   1.1009   3.3666   1.2099 -0.8089046 1.635847 
1 1 1    3   38   45 o   4.3588   0.7740   0.2259   0.0674   0.2267   0.0946   0.2250   0.0961   4.3718   1.0858   4.3457   1.1032 0.2610588E-01 1.547901 
1 1 1    3   38   46 o   5.7231   0.5303   0.3512   0.0605   0.3667   0.0842   0.3346   0.0871   5.8704   0.7170   5.5758   0.7814 0.2946553 1.060542 
1 1 1    3   38   47 o   2.5904   0.7328   0.0434   0.0594   0.0011   0.0820   0.0902   0.0863   2.2209   0.9718   2.9598   1.0971 -0.7388942 1.465665 
1 1 1    3   38   48 o   3.5660   0.7377   0.1484   0.0559   0.1405   0.0770   0.1573   0.0813   3.4742   1.0328   3.6578   1.0535 -0.1836388 1.475329 
1 1 1    3   38   49 o   5.0056   0.5107   0.2656   0.0509   0.2312   0.0697   0.3049   0.0745   4.6483   0.7493   5.3630   0.6943 -0.7146840 1.021481 
1 1 1    3   38   50 o   2.0973   0.6629  -0.0174   0.0570  -0.0013   0.0827  -0.0320   0.0787   2.2132   0.9720   1.9814   0.9017 0.2318449 1.325886 
1 1 1    3   38   51 o   2.4733   0.6935   0.0430   0.0523   0.0122   0.0730   0.0756   0.0750   2.1886   0.9367   2.7580   1.0230 -0.5693636 1.387056 
1 1 1    3   38   52 o   5.1691   0.3987   0.2724   0.0408   0.2415   0.0531   0.3167   0.0636   4.8242   0.5507   5.5140   0.5768 -0.6898499 0.7974592 
1 1 1    3   38   53 o   2.8355   0.6584   0.0880   0.0432   0.0778   0.0605   0.0987   0.0619   2.7039   0.9269   2.9671   0.9353 -0.2632799 1.316786 
1 1 1    3   39    0 o   31.812   0.6148   10.175   0.5523   10.175   0.5523   10.175   0.5523   31.812   0.8694   31.812   0.8694 0.000000 0.000000 
1 1 1    3   39    1 o   18.717   0.9331   3.5626   0.3480   3.9193   0.4928   3.2078   0.4915   19.667   1.2528   17.767   1.3832 1.899967 1.866215 
1 1 1    3   39    2 o   40.415   0.5362   16.412   0.4333   16.496   0.6192   16.331   0.6066   40.515   0.7642   40.315   0.7523 0.2001038 1.072361 
1 1 1    3   39    3 o   18.764   0.9718   3.5963   0.3625   3.8074   0.4962   3.3547   0.5308   19.377   1.2805   18.151   1.4621 1.226597 1.943513 
1 1 1    3   39    4 o   24.193   0.7331   5.9105   0.3545   6.1450   0.5007   5.6748   0.5020   24.680   1.0145   23.707   1.0587 0.9721947 1.466266 
1 1 1    3   39    5 o   31.706   0.6596   10.107   0.4132   10.275   0.6382   9.9852   0.5421   31.915   0.9998   31.497   0.8605 0.4180107 1.319110 
1 1 1    3   39    6 o   33.119   0.5892   11.034   0.3901   10.957   0.5439   11.116   0.5599   33.002   0.8240   33.236   0.8423 -0.2348137 1.178362 
1 1 1    3   39    7 f   20.633   0.8518   4.3194   0.3509   4.6027   0.4949   4.0332   0.4975   21.324   1.1606   19.942   1.2472 1.381372 1.703672 
1 1 1    3   39    8 o   24.957   0.7345   6.2853   0.3663   6.1591   0.5061   6.4242   0.5308   24.697   1.0247   25.216   1.0525 -0.5192871 1.468917 
1 1 1    3   39    9 o   21.767   0.7873   4.7937   0.3427   4.9296   0.4872   4.6608   0.4820   22.074   1.1036   21.459   1.1230 0.6146622 1.574523 
1 1 1    3   39   10 o   29.579   0.6136   8.8136   0.3628   9.2231   0.5168   8.4157   0.5094   30.260   0.8539   28.898   0.8814 1.361666 1.227201 
1 1 1    3   39   11 o   6.1989   1.6940   0.2585   0.3076   0.0675   0.4333   0.4526   0.4368   5.4700   2.3086   6.9278   2.4798 -1.457811 3.388009 
1 1 1    3   39   12 o   21.134   0.7694   4.5261   0.3249   4.2935   0.4582   4.7615   0.4608   20.581   1.1131   21.687   1.0625 -1.105671 1.538816 
1 1 1    3   39   13 o   12.266   1.2405   1.5622   0.3032   1.5003   0.4425   1.6170   0.4162   12.014   1.8417   12.517   1.6624 -0.5023165 2.481009 
1 1 1    3   39   14 o   20.327   0.7921   4.1787   0.3213   4.5870   0.4703   3.8215   0.4399   21.258   1.1061   19.396   1.1340 1.862091 1.584107 
1 1 1    3   39   15 o   40.798   0.5674   16.748   0.4603   16.463   0.6167   17.108   0.6917   40.422   0.7629   41.173   0.8400 -0.7510910 1.134727 
1 1 1    3   39   16 o   10.081   1.5463   1.1272   0.3034   1.3012   0.4229   0.9428   0.4354   10.965   2.0027   9.1977   2.3565 1.767028 3.092602 
1 1 1    3   39   17 o   17.164   0.9186   3.0159   0.3153   3.0045   0.4436   3.0275   0.4483   17.132   1.2945   17.195   1.3035 -0.6280518E-01 1.837116 
1 1 1    3   39   18 o   6.7998   1.6874   0.4636   0.2848   0.4370   0.4021   0.4904   0.4034   6.6760   2.3803   6.9237   2.3923 -0.2477107 3.374749 
1 1 1    3   39   19 o   28.862   0.5686   8.4146   0.3282   8.4145   0.4645   8.4147   0.4638   28.862   0.8047   28.863   0.8034 -0.6580353E-03 1.137136 
1 1 1    3   39   20 o   5.0652   1.4446   0.0873   0.2385  -0.1332   0.3295   0.3302   0.3458   4.1512   1.8730   5.9791   2.1998 -1.827842 2.889136 
1 1 1    3   39   21 f   18.965   0.7306   3.6648   0.2763   3.6541   0.3763   3.6773   0.4070   18.948   0.9929   18.981   1.0721 -0.3263092E-01 1.461254 
1 1 1    3   39   22 o   13.787   0.9384   1.9779   0.2564   2.0950   0.3475   1.8379   0.3800   14.273   1.2172   13.300   1.4287 0.9732447 1.876874 
1 1 1    3   39   23 o   6.4814   1.5488   0.4442   0.2436   0.5569   0.3323   0.3131   0.3582   7.0689   2.1551   5.8940   2.2250 1.174943 3.097560 
1 1 1    3   39   24 o   8.1619   1.4094   0.7771   0.2285   0.8971   0.2946   0.5954   0.3623   9.0672   1.6873   7.2565   2.2580 1.810704 2.818777 
1 1 1    3   39   25 o   29.287   0.4231   8.6532   0.2476   8.6718   0.3588   8.6364   0.3420   29.311   0.6120   29.263   0.5844 0.4790115E-01 0.8462394 
1 1 1    3   39   26 o   6.5542   1.3545   0.4850   0.1908   0.5796   0.2720   0.3935   0.2677   7.1331   1.8801   5.9754   1.9504 1.157707 2.709064 
1 1 1    3   39   27 o   13.008   0.7118   1.7474   0.1848   1.6173   0.2608   1.8786   0.2619   12.507   1.0425   13.510   0.9695 -1.002404 1.423652 
1 1 1    3   39   28 o   3.9553   1.1777   0.0081   0.1688  -0.1639   0.2390   0.1792   0.2384   3.2841   1.5229   4.6265   1.7968 -1.342330 2.355406 
1 1 1    3   39   29 o   6.8903   1.1601   0.5421   0.1601   0.4017   0.2249   0.6862   0.2279   5.9247   1.7666   7.8560   1.5041 -1.931294 2.320165 
1 1 1    3   39   30 o   3.5218   1.0924  -0.0387   0.1518   0.0819   0.2184  -0.1513   0.2110   3.9891   1.6587   3.0545   1.4220 0.9345732 2.184819 
1 1 1    3   39   31 o   7.5370   1.0480   0.6384   0.1525   0.6116   0.2361   0.6576   0.1997   7.2537   1.6624   7.8204   1.2767 -0.5667171 2.096078 
1 1 1    3   39   32 o   4.0486   1.1210   0.1271   0.1360   0.2108   0.1917   0.0425   0.1929   4.5086   1.6402   3.5886   1.5284 0.9200222 2.241925 
1 1 1    3   39   33 o   6.5410   1.0211   0.4920   0.1303   0.5579   0.1863   0.4289   0.1825   7.0175   1.3763   6.0645   1.5087 0.9530306 2.042129 
1 1 1    3   39   34 f   7.8836   0.9316   0.7288   0.1357   0.8771   0.1789   0.5281   0.2082   9.1022   0.9828   6.6650   1.5830 2.437267 1.863276 
1 1 1    3   39   35 o   7.7662   0.7437   0.6465   0.1153   0.6963   0.1657   0.5997   0.1606   8.0683   1.0270   7.4640   1.0760 0.6043005 1.487419 
1 1 1    3   39   36 o   8.8546   0.6658   0.8547   0.1139   0.6324   0.1642   1.0615   0.1583   7.6332   1.0752   10.076   0.7855 -2.442891 1.331625 
1 1 1    3   39   37 o   3.1455   0.9444   0.0444   0.1037   0.0665   0.1482   0.0232   0.1452   3.2721   1.3638   3.0189   1.3067 0.2531602 1.888792 
1 1 1    3   39   38 o   3.4721   0.9248   0.0882   0.0994  -0.0529   0.1403   0.2306   0.1409   2.6033   1.1909   4.3409   1.4152 -1.737565 1.849586 
1 1 1    3   39   39 o   5.1669   0.9083   0.3284   0.0936   0.3397   0.1321   0.3171   0.1325   5.2706   1.2670   5.0631   1.3018 0.2074890 1.816571 
1 1 1    3   39   40 o   2.8154   0.8651   0.0251   0.0910   0.0515   0.1324   0.0015   0.1252   2.9737   1.2665   2.6572   1.1787 0.3164802 1.730164 
1 1 1    3   39   41 o   2.9151   0.8544   0.0568   0.0821   0.0235   0.1129   0.0943   0.1198   2.6662   1.1531   3.1641   1.2611 -0.4978857 1.708786 
1 1 1    3   39   42 o   4.2972   0.8143   0.2197   0.0761   0.1237   0.1052   0.3251   0.1102   3.3327   1.2147   5.2616   1.0847 -1.928915 1.628504 
1 1 1    3   39   43 o   2.8002   0.7865   0.0459   0.0734   0.1285   0.0992  -0.0536   0.1089   3.3574   1.1840   2.2430   1.0355 1.114387 1.572964 
1 1 1    3   39   44 f   4.6060   0.7281   0.2466   0.0658   0.1968   0.0907   0.3017   0.0955   4.0681   1.0918   5.1438   0.9635 -1.075698 1.456101 
1 1 1    3   39   45 o   7.3921   0.4749   0.5766   0.0698   0.5829   0.1046   0.5715   0.0938   7.4081   0.7058   7.3761   0.6355 0.3204584E-01 0.9497941 
1 1 1    3   39   46 o   4.0263   0.7002   0.1897   0.0575   0.2472   0.0811   0.1318   0.0815   4.6827   0.8984   3.3700   1.0741 1.312764 1.400310 
1 1 1    3   39   47 o   2.2819   0.6880   0.0078   0.0579   0.0510   0.0777  -0.0462   0.0868   2.5491   1.0160   2.0147   0.9280 0.5343661 1.376006 
1 1 1    3   39   48 o   2.0782   0.6492  -0.0315   0.0555  -0.0900   0.0748   0.0401   0.0827   1.6514   0.7917   2.5049   1.0291 -0.8534284 1.298363 
1 1 1    3   39   49 o   3.8873   0.6217   0.1715   0.0473   0.1806   0.0657   0.1618   0.0680   4.0113   0.8458   3.7632   0.9114 0.2481096 1.243376 
1 1 1    3   39   50 o   2.6247   0.6524   0.0698   0.0437   0.0951   0.0603   0.0417   0.0635   2.9183   0.9235   2.3310   0.9216 0.5872662 1.304721 
1 1 1    3   39   51 o   2.8021   0.6173   0.0858   0.0406   0.1204   0.0557   0.0464   0.0595   3.2661   0.8456   2.3380   0.8996 0.9280994 1.234675 
1 1 1    3   40    0 o   23.480   0.7665   5.5889   0.5067   5.5889   0.5067   5.5889   0.5067   23.480   1.0839   23.480   1.0839 0.000000 0.000000 
1 1 1    3   40    1 o   16.464   0.9321   2.7792   0.3057   2.5146   0.4345   3.0386   0.4302   15.667   1.3866   17.262   1.2461 -1.594810 1.864247 
1 1 1    3   40    2 o   29.174   0.5921   8.5800   0.3453   8.9855   0.4958   8.1982   0.4811   29.844   0.8306   28.503   0.8440 1.341490 1.184142 
1 1 1    3   40    3 o   15.070   0.9627   2.3201   0.2886   2.0110   0.3982   2.6621   0.4189   13.999   1.4223   16.141   1.2977 -2.141995 1.925365 
1 1 1    3   40    4 o   15.590   0.9364   2.4796   0.2915   2.2934   0.4018   2.6865   0.4235   14.969   1.3422   16.211   1.3060 -1.242298 1.872775 
1 1 1    3   40    5 o   12.710   1.1523   1.6779   0.2918   1.7735   0.4037   1.5732   0.4221   13.113   1.5392   12.306   1.7152 0.8076706 2.304588 
1 1 1    3   40    6 o   9.1393   1.7176   0.8865   0.3145   1.1830   0.5129   0.7078   0.3982   10.258   2.5156   8.0205   2.3392 2.237486 3.435138 
1 1 1    3   40    7 o   5.6271   1.6015   0.1425   0.2859   0.3692   0.4150  -0.0622   0.3943   6.4417   2.4026   4.8126   2.1182 1.629076 3.202979 
1 1 1    3   40    8 o   9.5760   1.5098   1.0105   0.2839   1.2595   0.4071   0.7747   0.3961   10.794   1.9579   8.3580   2.2988 2.435870 3.019586 
1 1 1    3   40    9 o   7.0371   1.6725   0.5133   0.2802   0.4247   0.3967   0.6014   0.3958   6.6157   2.3638   7.4585   2.3668 -0.8427510 3.345030 
1 1 1    3   40   10 o   19.298   0.8536   3.8142   0.3274   3.3068   0.4606   4.3321   0.4654   17.972   1.2814   20.624   1.1282 -2.652201 1.707289 
1 1 1    3   40   11 o   10.827   1.3933   1.2687   0.2920   1.0105   0.4113   1.5312   0.4147   9.5425   2.1988   12.111   1.7120 -2.568995 2.786690 
1 1 1    3   40   12 o   16.556   0.8982   2.8098   0.2974   2.8575   0.4206   2.7620   0.4205   16.700   1.2593   16.412   1.2811 0.2882385 1.796340 
1 1 1    3   40   13 o   6.9826   1.6749   0.5029   0.2866   0.3309   0.4112   0.6654   0.3996   6.2216   2.3735   7.7436   2.3639 -1.522001 3.349863 
1 1 1    3   40   14 o   11.230   1.2838   1.3537   0.2802   1.2611   0.4071   1.4372   0.3864   10.740   1.9685   11.720   1.6484 -0.9797068 2.567503 
1 1 1    3   40   15 o   6.2499   1.5493   0.3483   0.2531   0.6127   0.3714   0.1188   0.3459   7.4269   2.2811   5.0728   2.0970 2.354158 3.098557 
1 1 1    3   40   16 o   10.185   1.1602   1.1037   0.2299   1.2381   0.3288   0.9752   0.3215   10.897   1.5089   9.4733   1.7628 1.423399 2.320368 
1 1 1    3   40   17 o   8.7751   1.3327   0.8576   0.2271   0.7354   0.3283   0.9697   0.3145   8.1024   2.0288   9.4479   1.7288 -1.345455 2.665468 
1 1 1    3   40   18 o   10.791   1.0049   1.2140   0.2166   1.1644   0.3086   1.2622   0.3042   10.561   1.4609   11.020   1.3803 -0.4597712 2.009868 
1 1 1    3   40   19 o   8.2067   1.2839   0.7464   0.2065   0.9273   0.2979   0.5791   0.2865   9.2264   1.6762   7.1869   1.9454 2.039481 2.567898 
1 1 1    3   40   20 f   5.6718   1.3933   0.3266   0.1970   0.2279   0.2818   0.4210   0.2756   5.1502   1.9649   6.1934   1.9759 -1.043203 2.786561 
1 1 1    3   40   21 o   11.784   0.8270   1.4423   0.1939   1.6165   0.2760   1.2724   0.2725   12.511   1.1031   11.056   1.2325 1.454809 1.654080 
1 1 1    3   40   22 o   4.5193   1.2934   0.1208   0.1846   0.2042   0.2603   0.0363   0.2619   4.8879   1.8818   4.1506   1.7748 0.7373614 2.586771 
1 1 1    3   40   23 o   16.991   0.5570   2.9414   0.1891   3.0011   0.2745   2.8875   0.2609   17.150   0.8003   16.832   0.7750 0.3172379 1.114021 
1 1 1    3   40   24 o   10.502   0.8449   1.1473   0.1767   1.2941   0.2633   1.0269   0.2384   11.113   1.1847   9.8919   1.2048 1.221199 1.689745 
1 1 1    3   40   25 o   11.579   0.8342   1.4095   0.1932   1.3831   0.2707   1.4368   0.2757   11.468   1.1801   11.689   1.1794 -0.2207851 1.668426 
1 1 1    3   40   26 o   18.234   0.5286   3.4009   0.1926   3.2392   0.2710   3.5661   0.2739   17.789   0.7617   18.680   0.7332 -0.8917809 1.057213 
1 1 1    3   40   27 o   4.7627   1.2684   0.2020   0.1747   0.3471   0.2418   0.0437   0.2526   5.5043   1.8537   4.0212   1.7319 1.483070 2.536889 
1 1 1    3   40   28 o   4.0713   1.2127   0.0832   0.1681   0.0851   0.2284   0.0810   0.2483   4.0224   1.6858   4.1203   1.7437 -0.9786463E-01 2.425341 
1 1 1    3   40   29 o   3.6817   1.0885   0.0272   0.1444  -0.1345   0.2080   0.1775   0.2006   3.0415   1.4144   4.3220   1.6551 -1.280520 2.177070 
1 1 1    3   40   30 o   4.1845   1.1396   0.1617   0.1367   0.1056   0.1985   0.2124   0.1886   3.8989   1.5966   4.4701   1.6267 -0.5712395 2.279295 
1 1 1    3   40   31 o   3.4871   1.0547   0.0418   0.1308   0.0600   0.1889   0.0250   0.1812   3.5952   1.5212   3.3791   1.4613 0.2160926 2.109407 
1 1 1    3   40   32 o   6.7522   0.8965   0.5110   0.1185   0.5661   0.1704   0.4595   0.1649   7.1928   1.1845   6.3115   1.3460 0.8812718 1.792939 
1 1 1    3   40   33 o   4.8764   1.0734   0.2861   0.1164   0.3125   0.1619   0.2579   0.1674   5.0939   1.4932   4.6589   1.5425 0.4350123 2.146806 
1 1 1    3   40   34 o   3.1198   0.9489   0.0336   0.1070   0.0438   0.1506   0.0232   0.1522   3.1653   1.3494   3.0743   1.3344 0.9100842E-01 1.897803 
1 1 1    3   40   35 o   4.6989   0.9493   0.2674   0.1035   0.1223   0.1481   0.4056   0.1446   3.5619   1.4079   5.8358   1.2737 -2.273847 1.898554 
1 1 1    3   40   36 o   5.0648   0.8986   0.3169   0.0920   0.3726   0.1274   0.2561   0.1331   5.6083   1.1738   4.5212   1.3610 1.087121 1.797253 
1 1 1    3   40   37 o   3.4615   0.9128   0.1260   0.0896   0.1976   0.1246   0.0493   0.1288   3.9859   1.3306   2.9371   1.2500 1.048850 1.825652 
1 1 1    3   40   38 o   3.2972   0.8980   0.1118   0.0852   0.1453   0.1157   0.0722   0.1259   3.5394   1.2756   3.0549   1.2643 0.4845560 1.795957 
1 1 1    3   40   39 o   4.9007   0.7904   0.2867   0.0769   0.2099   0.1071   0.3683   0.1104   4.1413   1.2146   5.6601   1.0117 -1.518817 1.580814 
1 1 1    3   40   40 o   2.1261   0.7038  -0.0789   0.0758  -0.1188   0.1100  -0.0428   0.1047   2.0082   0.9621   2.2441   1.0274 -0.2359467 1.407563 
1 1 1    3   40   41 o   3.2108   0.7835   0.1006   0.0679   0.0155   0.0949   0.1899   0.0972   2.4518   1.0588   3.9698   1.1551 -1.517992 1.567005 
1 1 1    3   40   42 o   3.0294   0.7995   0.0930   0.0658   0.0675   0.0923   0.1193   0.0938   2.7995   1.1097   3.2593   1.1511 -0.4597490 1.598925 
1 1 1    3   40   43 o   3.2053   0.8182   0.1119   0.0685   0.1412   0.0939   0.0785   0.1002   3.4731   1.1552   2.9376   1.1591 0.5355189 1.636442 
1 1 1    3   40   44 o   2.6599   0.7646   0.0517   0.0639   0.0517   0.0903   0.0517   0.0904   2.6598   1.0811   2.6601   1.0814 -0.2818108E-03 1.529173 
1 1 1    3   40   45 o   3.5892   0.7364   0.1478   0.0597   0.0812   0.0839   0.2162   0.0850   2.8635   1.0780   4.3149   1.0034 -1.451424 1.472703 
1 1 1    3   40   46 o   2.1765   0.6854  -0.0248   0.0610  -0.0654   0.0813   0.0275   0.0923   1.8493   0.8672   2.5036   1.0615 -0.6543353 1.370738 
1 1 1    3   40   47 o   4.0694   0.5776   0.1902   0.0452   0.2272   0.0596   0.1405   0.0692   4.6489   0.6413   3.4900   0.9608 1.158909 1.155173 
1 1 1    3   40   48 o   1.9968   0.6157  -0.0035   0.0472   0.0190   0.0627  -0.0330   0.0717   2.1150   0.8847   1.8787   0.8566 0.2362752 1.231427 
1 1 1    3   40   49 f   2.4033   0.6373   0.0487   0.0428   0.0203   0.0598   0.0786   0.0613   2.0895   0.8682   2.7171   0.9333 -0.6275265 1.274691 
1 1 1    3   41    0 o   21.634   0.6410   4.7385   0.3907   4.7385   0.3907   4.7385   0.3907   21.634   0.9065   21.634   0.9065 0.000000 0.000000 
1 1 1    3   41    1 o   10.624   1.1862   1.1833   0.2518   1.2253   0.3659   1.1456   0.3471   10.797   1.6943   10.451   1.6605 0.3467855 2.372321 
1 1 1    3   41    2 o   26.139   0.5324   6.8876   0.2778   7.1249   0.4079   6.6824   0.3794   26.553   0.7680   25.726   0.7374 0.8272762 1.064730 
1 1 1    3   41    3 o   17.594   0.7234   3.1459   0.2542   3.3667   0.3697   2.9478   0.3501   18.180   1.0168   17.008   1.0292 1.172394 1.446771 
1 1 1    3   41    4 o   18.077   0.7312   3.3410   0.2635   3.4860   0.3633   3.1801   0.3826   18.510   0.9814   17.645   1.0841 0.8640404 1.462386 
1 1 1    3   41    5 o   7.5999   1.5824   0.6469   0.2567   0.6614   0.3601   0.6319   0.3661   7.6790   2.2196   7.5208   2.2558 0.1581597 3.164725 
1 1 1    3   41    6 o   14.272   0.8971   2.0979   0.2560   2.0825   0.3566   2.1143   0.3677   14.223   1.2536   14.321   1.2836 -0.9822559E-01 1.794166 
1 1 1    3   41    7 o   15.203   0.8716   2.3652   0.2628   2.4758   0.4021   2.2828   0.3471   15.488   1.2982   14.918   1.1634 0.5702105 1.743199 
1 1 1    3   41    8 o   26.719   0.5422   7.2081   0.2892   6.6278   0.4008   7.8383   0.4177   25.592   0.7831   27.845   0.7501 -2.252731 1.084354 
1 1 1    3   41    9 f   11.760   1.0387   1.4369   0.2438   1.5688   0.3563   1.3209   0.3342   12.271   1.4519   11.249   1.4857 1.021996 2.077339 
1 1 1    3   41   10 o   21.518   0.6155   4.7030   0.2646   4.6733   0.3820   4.7305   0.3670   21.444   0.8907   21.591   0.8499 -0.1462975 1.231092 
1 1 1    3   41   11 o   13.078   0.9092   1.7613   0.2365   2.0365   0.3467   1.5218   0.3234   14.046   1.2342   12.109   1.3354 1.936255 1.818392 
1 1 1    3   41   12 o   18.270   0.6189   3.3951   0.2262   3.3735   0.3208   3.4163   0.3188   18.211   0.8809   18.330   0.8697 -0.1190853 1.237882 
1 1 1    3   41   13 o   21.991   0.5261   4.9177   0.2304   4.6230   0.3348   5.1827   0.3175   21.347   0.7842   22.635   0.7014 -1.287626 1.052126 
1 1 1    3   41   14 o   8.6389   1.1704   0.8063   0.1972   1.0061   0.2895   0.6333   0.2694   9.7635   1.4828   7.5142   1.8113 2.249214 2.340796 
1 1 1    3   41   15 o   6.3730   1.3954   0.4557   0.1960   0.4781   0.2795   0.4341   0.2749   6.5080   1.9749   6.2379   1.9718 0.2700677 2.790708 
1 1 1    3   41   16 f   6.8281   1.3630   0.5331   0.1943   0.5552   0.2750   0.5110   0.2745   6.9660   1.9155   6.6901   1.9395 0.2759194 2.725934 
1 1 1    3   41   17 o   8.8996   1.0626   0.8558   0.1850   0.9143   0.2666   0.8015   0.2570   9.2711   1.4380   8.5281   1.5650 0.7430029 2.125296 
1 1 1    3   41   18 o   6.3158   1.3043   0.4550   0.1754   0.4980   0.2498   0.4132   0.2462   6.5921   1.8309   6.0394   1.8580 0.5527468 2.608531 
1 1 1    3   41   19 f   10.679   0.8203   1.1913   0.1734   1.4248   0.2517   0.9803   0.2392   11.707   1.0749   9.6501   1.2394 2.056852 1.640614 
1 1 1    3   41   20 o   8.5987   1.0366   0.8152   0.1718   0.6723   0.2449   0.9537   0.2412   7.7085   1.6379   9.4889   1.2709 -1.780322 2.073106 
1 1 1    3   41   21 o   8.0421   1.0331   0.7156   0.1612   0.6037   0.2290   0.8253   0.2269   7.2840   1.6148   8.8001   1.2890 -1.516085 2.066181 
1 1 1    3   41   22 o   4.1322   1.1814   0.1175   0.1516   0.0841   0.2167   0.1497   0.2123   3.9813   1.6535   4.2831   1.6878 -0.3018689 2.362780 
1 1 1    3   41   23 o   6.1857   1.1602   0.4448   0.1460   0.4774   0.2094   0.4139   0.2036   6.4092   1.6298   5.9621   1.6518 0.4471793 2.320474 
1 1 1    3   41   24 f   5.3247   1.1633   0.3166   0.1413   0.4503   0.2076   0.2012   0.1930   6.1910   1.6474   4.4584   1.6430 1.732574 2.326700 
1 1 1    3   41   25 o   3.8755   1.0436   0.0233   0.1356   0.3096   0.1981  -0.2293   0.1861   5.1663   1.6779   2.5846   1.2414 2.581704 2.087255 
1 1 1    3   41   26 o   4.9419   1.0674   0.2698   0.1289   0.0917   0.1850   0.4376   0.1796   3.7503   1.5397   6.1336   1.4788 -2.383315 2.134857 
1 1 1    3   41   27 o   4.2501   1.0632   0.1651   0.1240   0.3213   0.1788   0.0203   0.1721   5.2085   1.5794   3.2917   1.4238 1.916800 2.126445 
1 1 1    3   41   28 o   7.5409   0.8231   0.6296   0.1197   0.5367   0.1712   0.7184   0.1674   6.8800   1.2917   8.2019   1.0205 -1.321841 1.646194 
1 1 1    3   41   29 o   6.4891   1.0087   0.4955   0.1274   0.5044   0.1795   0.4864   0.1809   6.5608   1.4084   6.4173   1.4445 0.1434426 2.017431 
1 1 1    3   41   30 o   4.4366   1.0852   0.2300   0.1185   0.2727   0.1651   0.1847   0.1701   4.7484   1.5309   4.1249   1.5384 0.6235332 2.170373 
1 1 1    3   41   31 o   7.1425   0.8063   0.5825   0.1098   0.6976   0.1534   0.4617   0.1571   8.0294   0.9551   6.2555   1.2994 1.773871 1.612606 
1 1 1    3   41   32 o   5.9694   0.9040   0.4212   0.1040   0.3821   0.1377   0.4730   0.1586   5.6639   1.2493   6.2749   1.3070 -0.6109920 1.808087 
1 1 1    3   41   33 o   7.1007   0.7109   0.5774   0.0952   0.4406   0.1370   0.7051   0.1324   6.1131   1.1626   8.0883   0.8184 -1.975154 1.421750 
1 1 1    3   41   34 o   4.1321   0.9583   0.2177   0.0951   0.1503   0.1446   0.2691   0.1262   3.6396   1.4023   4.6245   1.3066 -0.9849651 1.916640 
1 1 1    3   41   35 o   3.9730   0.9194   0.1957   0.0844   0.1824   0.1237   0.2073   0.1154   3.8567   1.3253   4.0892   1.2746 -0.2325330 1.838797 
1 1 1    3   41   36 f   3.9778   0.8481   0.1919   0.0747   0.1465   0.1056   0.2373   0.1056   3.5339   1.2238   4.4217   1.1743 -0.8877966 1.696108 
1 1 1    3   41   37 o   4.3048   0.8210   0.2270   0.0729   0.2549   0.0978   0.1921   0.1094   4.6518   1.0729   3.9579   1.2430 0.6939061 1.641949 
1 1 1    3   41   38 o   5.8060   0.5668   0.3664   0.0652   0.4075   0.0908   0.3226   0.0938   6.1791   0.7347   5.4328   0.8633 0.7463412 1.133607 
1 1 1    3   41   39 o   5.7075   0.5577   0.3512   0.0636   0.3301   0.0897   0.3725   0.0901   5.5227   0.8117   5.8922   0.7650 -0.3695049 1.115344 
1 1 1    3   41   40 o   5.0421   0.6184   0.2831   0.0605   0.3188   0.0850   0.2466   0.0860   5.4426   0.7810   4.6416   0.9590 0.8010068 1.236793 
1 1 1    3   41   41 o   3.0055   0.7641   0.0908   0.0606   0.0479   0.0838   0.1378   0.0877   2.5752   1.0434   3.4359   1.1166 -0.8607640 1.528201 
1 1 1    3   41   42 o   2.3542   0.6964   0.0212   0.0565   0.0565   0.0791  -0.0156   0.0807   2.6082   1.0296   2.1002   0.9379 0.5079823 1.392769 
1 1 1    3   41   43 o   2.2207   0.6676   0.0075   0.0539   0.0475   0.0750  -0.0351   0.0774   2.4944   0.9968   1.9470   0.8883 0.5473887 1.335160 
1 1 1    3   41   44 o   3.6085   0.6342   0.1478   0.0457   0.1307   0.0631   0.1666   0.0662   3.3832   0.9119   3.8338   0.8815 -0.4505060 1.268302 
1 1 1    3   41   45 o   2.6667   0.6567   0.0715   0.0443   0.0418   0.0620   0.1025   0.0633   2.3161   0.9122   3.0172   0.9448 -0.7010403 1.313304 
1 1 1    3   41   46 o   2.3867   0.6099   0.0390   0.0429  -0.0241   0.0607   0.1020   0.0606   1.7645   0.7996   3.0090   0.9212 -1.244555 1.219810 
1 1 1    3   41   47 o   3.0644   0.5931   0.1059   0.0374   0.1117   0.0511   0.0991   0.0549   3.1575   0.8069   2.9713   0.8696 0.1862619 1.186264 
1 1 1    3   42    0 f   5.0153   1.7819   0.4039   0.3078   0.4039   0.3078   0.4039   0.3078   5.0153   2.5200   5.0153   2.5200 0.000000 0.000000 
1 1 1    3   42    1 o   24.228   0.5357   5.9610   0.2590   5.9687   0.3792   5.9543   0.3546   24.231   0.7824   24.226   0.7319 0.4405975E-02 1.071406 
1 1 1    3   42    2 o   7.2062   1.4919   0.5991   0.2286   0.6079   0.3241   0.5903   0.3226   7.2554   2.1083   7.1571   2.1113 0.9828472E-01 2.983741 
1 1 1    3   42    3 o   12.845   0.8524   1.7197   0.2184   1.5855   0.3101   1.8518   0.3076   12.325   1.2579   13.366   1.1508 -1.040660 1.704880 
1 1 1    3   42    4 o   8.1848   1.3635   0.7636   0.2210   0.9183   0.3179   0.6190   0.3074   9.0434   1.8215   7.3261   2.0295 1.717272 2.727004 
1 1 1    3   42    5 o   7.4388   1.4786   0.6391   0.2290   0.5749   0.3124   0.7137   0.3367   7.0556   2.0765   7.8220   2.1056 -0.7663703 2.957278 
1 1 1    3   42    6 f   9.8689   1.1544   1.0638   0.2203   1.2509   0.3160   0.8870   0.3072   10.853   1.4559   8.8848   1.7918 1.968239 2.308728 
1 1 1    3   42    7 f   4.2142   1.2976  -0.0143   0.2068   0.0991   0.3032  -0.1130   0.2827   4.6410   1.9435   3.7874   1.7197 0.8536777 2.595146 
1 1 1    3   42    8 o   5.8990   1.3644   0.3644   0.1918   0.5429   0.2855   0.2175   0.2589   6.8570   1.9743   4.9410   1.8838 1.915963 2.728851 
1 1 1    3   42    9 o   18.671   0.5174   3.5468   0.1931   3.4220   0.2739   3.6702   0.2723   18.338   0.7468   19.004   0.7164 -0.6663761 1.034897 
1 1 1    3   42   10 o   7.7836   1.1656   0.6768   0.1796   0.8451   0.2544   0.5097   0.2535   8.9028   1.4289   6.6644   1.8419 2.238388 2.331176 
1 1 1    3   42   11 f   26.449   0.4150   7.0803   0.2183   7.1146   0.2941   7.0382   0.3258   26.537   0.5542   26.362   0.6179 0.1754093 0.8300390 
1 1 1    3   42   12 o   8.7691   1.0039   0.8230   0.1760   0.8094   0.2508   0.8362   0.2471   8.6881   1.4433   8.8501   1.3957 -0.1620026 2.007784 
1 1 1    3   42   13 o   12.518   0.6861   1.6231   0.1710   1.8161   0.2435   1.4354   0.2402   13.276   0.9169   11.761   1.0210 1.514858 1.372282 
1 1 1    3   42   14 o   14.139   0.5938   2.0531   0.1679   2.0809   0.2361   2.0246   0.2388   14.241   0.8289   14.037   0.8505 0.2034693 1.187621 
1 1 1    3   42   15 o   12.153   0.6769   1.5311   0.1645   1.5154   0.2313   1.5472   0.2340   12.090   0.9567   12.216   0.9580 -0.1257668 1.353887 
1 1 1    3   42   16 o   10.972   0.7127   1.2564   0.1563   1.1930   0.2205   1.3204   0.2214   10.683   1.0321   11.262   0.9831 -0.5782957 1.425401 
1 1 1    3   42   17 o   10.527   0.7215   1.1605   0.1518   1.1141   0.2149   1.2068   0.2144   10.306   1.0426   10.748   0.9976 -0.4416552 1.442931 
1 1 1    3   42   18 o   8.9635   0.8342   0.8621   0.1479   0.7275   0.2100   0.9946   0.2083   8.2162   1.2781   9.7108   1.0724 -1.494535 1.668450 
1 1 1    3   42   19 o   4.1567   1.1431   0.1364   0.1407   0.0464   0.1955   0.2333   0.2028   3.6268   1.5415   4.6866   1.6884 -1.059731 2.286260 
1 1 1    3   42   20 o   4.2115   1.1458   0.1634   0.1363   0.1901   0.1921   0.1362   0.1935   4.3666   1.6335   4.0565   1.6073 0.3100524 2.291676 
1 1 1    3   42   21 o   5.3971   1.1184   0.3398   0.1315   0.2515   0.1840   0.4321   0.1881   4.7280   1.6169   6.0661   1.5456 -1.338119 2.236832 
1 1 1    3   42   22 o   5.0385   1.1128   0.2959   0.1250   0.3376   0.1792   0.2565   0.1745   5.3441   1.5727   4.7329   1.5748 0.6111856 2.225615 
1 1 1    3   42   23 o   3.6013   1.0482   0.0832   0.1219   0.0711   0.1754   0.0946   0.1695   3.5579   1.4834   3.6446   1.4813 -0.8672261E-01 2.096379 
1 1 1    3   42   24 o   12.286   0.4946   1.5578   0.1214   1.5813   0.1758   1.5363   0.1680   12.369   0.7105   12.204   0.6881 0.1646748 0.9891096 
1 1 1    3   42   25 o   3.4346   1.0079   0.0712   0.1142   0.0490   0.1616   0.0934   0.1615   3.3154   1.4052   3.5538   1.4452 -0.2383955 2.015707 
1 1 1    3   42   26 o   3.6133   1.0067   0.1163   0.1075   0.0977   0.1522   0.1349   0.1518   3.4981   1.4106   3.7284   1.4367 -0.2303488 2.013436 
1 1 1    3   42   27 o   3.0175   0.9215   0.0244   0.1022  -0.0033   0.1457   0.0513   0.1435   2.8891   1.2777   3.1460   1.3282 -0.2568698 1.842993 
1 1 1    3   42   28 o   3.5990   0.9849   0.1289   0.1014   0.1632   0.1469   0.0977   0.1401   3.8320   1.4294   3.3660   1.3552 0.4659941 1.969719 
1 1 1    3   42   29 o   4.9687   0.9255   0.3048   0.0938   0.2684   0.1338   0.3400   0.1317   4.6398   1.3565   5.2976   1.2594 -0.6578331 1.851037 
1 1 1    3   42   30 o   4.2401   0.9326   0.2240   0.0900   0.2864   0.1280   0.1631   0.1265   4.7773   1.3038   3.7029   1.3338 1.074418 1.865165 
1 1 1    3   42   31 o   7.7377   0.5513   0.6433   0.0850   0.7211   0.1225   0.5710   0.1180   8.2117   0.7457   7.2638   0.8122 0.9478889 1.102604 
1 1 1    3   42   32 o   2.9930   0.8456   0.0657   0.0806  -0.0038   0.1138   0.1359   0.1143   2.5268   1.1218   3.4592   1.2655 -0.9324608 1.691127 
1 1 1    3   42   33 o   2.6604   0.8273   0.0108   0.0847   0.0127   0.1242   0.0092   0.1159   2.7058   1.1900   2.6149   1.1496 0.9086657E-01 1.654525 
1 1 1    3   42   34 o   2.2276   0.7281  -0.0641   0.0777  -0.0123   0.1084  -0.1189   0.1115   2.4300   1.0861   2.0253   0.9699 0.4047189 1.456108 
1 1 1    3   42   35 o   2.9882   0.8267   0.0696   0.0756   0.0037   0.1046   0.1417   0.1094   2.4795   1.0911   3.4968   1.2422 -1.017247 1.653378 
1 1 1    3   42   36 o   3.0861   0.8508   0.0887   0.0780   0.1290   0.1067   0.0427   0.1142   3.3820   1.2243   2.7903   1.1818 0.5917325 1.701636 
1 1 1    3   42   37 o   5.5161   0.6493   0.3393   0.0697   0.3430   0.1042   0.3362   0.0937   5.4746   0.9878   5.5576   0.8429 -0.8298540E-01 1.298534 
1 1 1    3   42   38 o   6.5777   0.4835   0.4580   0.0636   0.4380   0.0897   0.4782   0.0901   6.4256   0.6981   6.7297   0.6691 -0.3041601 0.9670301 
1 1 1    3   42   39 o   2.7383   0.7495   0.0681   0.0585   0.0757   0.0815   0.0601   0.0841   2.7981   1.0596   2.6785   1.0604 0.1195953 1.499046 
1 1 1    3   42   40 f   2.3149   0.6801   0.0253   0.0526   0.0493   0.0734   0.0000   0.0755   2.4960   0.9898   2.1339   0.9331 0.3620954 1.360240 
1 1 1    3   42   41 o   3.5181   0.6688   0.1427   0.0483   0.1595   0.0677   0.1251   0.0690   3.7363   0.9129   3.3000   0.9776 0.4362707 1.337574 
1 1 1    3   42   42 o   2.1791   0.6388   0.0233   0.0459   0.0328   0.0638   0.0132   0.0659   2.2503   0.9111   2.1080   0.8956 0.1422927 1.277549 
1 1 1    3   42   43 o   2.6682   0.6499   0.0750   0.0421   0.0687   0.0585   0.0819   0.0607   2.5824   0.9090   2.7540   0.9290 -0.1716831 1.299777 
1 1 1    3   42   44 o   3.0847   0.6069   0.1077   0.0389   0.1173   0.0536   0.0969   0.0567   3.2290   0.8268   2.9404   0.8886 0.2885857 1.213770 
1 1 1    3   42   45 o   2.8346   0.6482   0.0856   0.0434   0.0528   0.0604   0.1208   0.0626   2.4156   0.9130   3.2537   0.9204 -0.8381035 1.296425 
1 1 1    3   43    0 o   11.481   0.9252   1.4126   0.2938   1.4126   0.2938   1.4126   0.2938   11.481   1.3084   11.481   1.3084 0.000000 0.000000 
1 1 1    3   43    1 o   7.1753   1.2031   0.5899   0.1937   0.2138   0.2730   0.9709   0.2748   4.8937   1.9182   9.4570   1.4527 -4.563342 2.406207 
1 1 1    3   43    2 o   18.359   0.5822   3.4441   0.2130   3.6907   0.3183   3.2442   0.2866   18.940   0.8402   17.778   0.8060 1.162777 1.164306 
1 1 1    3   43    3 o   3.3815   1.1032  -0.1429   0.1747  -0.0887   0.2448  -0.1991   0.2494   3.5224   1.5997   3.2407   1.5196 0.2817421 2.206371 
1 1 1    3   43    4 o   14.606   0.6182   2.2036   0.1804   2.0987   0.2565   2.3063   0.2537   14.248   0.9000   14.964   0.8477 -0.7158041 1.236373 
1 1 1    3   43    5 o   19.079   0.4857   3.7134   0.1853   3.5776   0.2612   3.8510   0.2628   18.722   0.6975   19.437   0.6760 -0.7141666 0.9713686 
1 1 1    3   43    6 o   15.785   0.5616   2.5610   0.1771   2.4151   0.2501   2.7078   0.2508   15.322   0.8161   16.247   0.7717 -0.9258022 1.123223 
1 1 1    3   43    7 o   7.1673   1.1405   0.5896   0.1597   0.6305   0.2309   0.5521   0.2210   7.4154   1.6025   6.9192   1.6231 0.4962378 2.280918 
1 1 1    3   43    8 o   8.0380   1.0255   0.7189   0.1606   0.7900   0.2256   0.6460   0.2286   8.5576   1.3184   7.5184   1.5711 1.039190 2.050999 
1 1 1    3   43    9 o   4.4983   1.2221   0.1682   0.1625   0.0363   0.2326   0.2939   0.2270   3.8548   1.6611   5.1418   1.7931 -1.287032 2.444280 
1 1 1    3   43   10 o   4.8920   1.2231   0.2582   0.1506   0.2091   0.2136   0.3067   0.2125   4.5903   1.7213   5.1937   1.7380 -0.6033692 2.446106 
1 1 1    3   43   11 o   10.514   0.7238   1.1632   0.1521   1.1790   0.2115   1.1464   0.2188   10.600   0.9976   10.427   1.0491 0.1731768 1.447693 
1 1 1    3   43   12 o   4.6103   1.2293   0.2071   0.1558   0.1485   0.2139   0.2734   0.2275   4.2362   1.6864   4.9845   1.7891 -0.7482548 2.458627 
1 1 1    3   43   13 o   16.670   0.4540   2.8286   0.1510   2.6797   0.2052   3.0045   0.2231   16.198   0.6334   17.142   0.6506 -0.9436760 0.9079931 
1 1 1    3   43   14 o   4.7853   1.1615   0.2574   0.1344   0.2606   0.1866   0.2540   0.1936   4.8028   1.6287   4.7677   1.6565 0.3512907E-01 2.323059 
1 1 1    3   43   15 o   5.8878   1.1045   0.4092   0.1322   0.4118   0.1851   0.4064   0.1889   5.9140   1.5471   5.8615   1.5767 0.5247879E-01 2.208912 
1 1 1    3   43   16 f   4.1761   1.0998   0.1670   0.1272   0.2492   0.1784   0.0819   0.1815   4.6853   1.5922   3.6670   1.5177 1.018243 2.199688 
1 1 1    3   43   17 o   10.539   0.6068   1.1661   0.1271   1.3012   0.1792   1.0290   0.1804   11.187   0.8008   9.8918   0.9120 1.294813 1.213691 
1 1 1    3   43   18 o   3.8494   1.0565   0.1245   0.1196   0.0531   0.1672   0.1994   0.1712   3.4017   1.4348   4.2971   1.5512 -0.8954408 2.113047 
1 1 1    3   43   19 o   4.4936   1.0852   0.2311   0.1173   0.2229   0.1662   0.2391   0.1656   4.4343   1.5352   4.5529   1.5341 -0.1186438 2.170307 
1 1 1    3   43   20 o   8.4450   0.6689   0.7591   0.1130   0.7343   0.1581   0.7848   0.1614   8.3011   0.9525   8.5889   0.9395 -0.2878380 1.337898 
1 1 1    3   43   21 o   3.0743   0.9373   0.0107   0.1080  -0.0623   0.1531   0.0831   0.1525   2.7310   1.2470   3.4176   1.3996 -0.6866343 1.874576 
1 1 1    3   43   22 o   8.3184   0.6412   0.7432   0.1053   0.6070   0.1473   0.8858   0.1506   7.4868   0.9836   9.1499   0.8230 -1.663145 1.282476 
1 1 1    3   43   23 o   12.758   0.4195   1.6861   0.1065   1.4951   0.1504   1.8780   0.1508   12.008   0.6264   13.508   0.5582 -1.499968 0.8390275 
1 1 1    3   43   24 o   2.7756   0.8737  -0.0251   0.1020  -0.1148   0.1489   0.0541   0.1400   2.4557   1.1568   3.0956   1.3096 -0.6399202 1.747377 
1 1 1    3   43   25 o   3.0434   0.9004   0.0509   0.0944  -0.0109   0.1322   0.1151   0.1347   2.6799   1.1986   3.4068   1.3440 -0.7268960 1.800817 
1 1 1    3   43   26 o   2.6827   0.8428   0.0002   0.0908   0.0261   0.1281  -0.0259   0.1287   2.8048   1.2209   2.5605   1.1621 0.2443647 1.685532 
1 1 1    3   43   27 o   3.1665   0.8685   0.0656   0.0899  -0.0687   0.1288   0.1929   0.1254   2.3871   1.1112   3.9458   1.3350 -1.558632 1.736994 
1 1 1    3   43   28 o   3.0380   0.8514   0.0677   0.0823   0.1493   0.1167  -0.0134   0.1163   3.5741   1.2814   2.5020   1.1214 1.072087 1.702774 
1 1 1    3   43   29 o   4.3648   0.8410   0.2326   0.0765   0.2780   0.1082   0.1871   0.1083   4.8172   1.1393   3.9125   1.2374 0.9047251 1.682021 
1 1 1    3   43   30 f   4.0918   0.8386   0.2040   0.0732   0.2322   0.1024   0.1745   0.1048   4.3871   1.1519   3.7965   1.2192 0.5906293 1.677284 
1 1 1    3   43   31 o   3.8098   0.8437   0.1753   0.0714   0.1703   0.1013   0.1803   0.1007   3.7596   1.1979   3.8600   1.1885 -0.1004274 1.687442 
1 1 1    3   43   32 o   3.0174   0.8358   0.0857   0.0732   0.0954   0.1073   0.0771   0.1002   3.1077   1.2058   2.9272   1.1577 0.1804829 1.671561 
1 1 1    3   43   33 f   2.3113   0.7314  -0.0154   0.0697  -0.0152   0.0997  -0.0156   0.0975   2.3241   1.0401   2.2985   1.0287 0.2557778E-01 1.462854 
1 1 1    3   43   34 o   2.6294   0.7508   0.0403   0.0641  -0.0143   0.0902   0.0960   0.0911   2.2233   0.9924   3.0355   1.1269 -0.8121977 1.501557 
1 1 1    3   43   35 o   2.9669   0.7667   0.0695   0.0641  -0.0015   0.0849   0.1635   0.0977   2.2380   0.9839   3.6957   1.1763 -1.457745 1.533479 
1 1 1    3   43   36 o   1.9028   0.6254  -0.0569   0.0577  -0.0274   0.0808  -0.0877   0.0825   2.0335   0.9220   1.7722   0.8453 0.2613504 1.250821 
1 1 1    3   43   37 o   3.5729   0.7270   0.1482   0.0553   0.1208   0.0769   0.1776   0.0795   3.2458   1.0446   3.9000   1.0115 -0.6542082 1.454035 
1 1 1    3   43   38 o   3.0110   0.7129   0.1005   0.0505   0.0930   0.0701   0.1086   0.0729   2.9188   0.9984   3.1033   1.0180 -0.1844137 1.425873 
1 1 1    3   43   39 o   4.0603   0.6197   0.1846   0.0486   0.1694   0.0650   0.2038   0.0732   3.8759   0.8616   4.2448   0.8908 -0.3689260 1.239350 
1 1 1    3   43   40 o   3.8619   0.5874   0.1672   0.0454   0.2252   0.0645   0.1103   0.0639   4.6071   0.6995   3.1167   0.9438 1.490361 1.174774 
1 1 1    3   43   41 o   2.2281   0.6455   0.0290   0.0459   0.0250   0.0672   0.0325   0.0628   2.2203   0.9213   2.2358   0.9045 -0.1552367E-01 1.291085 
1 1 1    3   43   42 o   2.5244   0.6288   0.0647   0.0395   0.0723   0.0576   0.0580   0.0543   2.6220   0.9045   2.4267   0.8736 0.1953466 1.257514 
1 1 1    3   44    0 o   13.827   0.5089   1.9557   0.1979   1.9557   0.1979   1.9557   0.1979   13.827   0.7198   13.827   0.7198 0.000000 0.000000 
1 1 1    3   44    1 o   13.332   0.5254   1.8353   0.1400   1.8758   0.1966   1.7936   0.1995   13.489   0.7288   13.175   0.7570 0.3144073 1.050748 
1 1 1    3   44    2 o   16.042   0.5153   2.6434   0.1626   2.5993   0.2109   2.7079   0.2552   15.920   0.6625   16.164   0.7894 -0.2447882 1.030563 
1 1 1    3   44    3 o   3.4391   1.0686  -0.0627   0.1518   0.1305   0.2174  -0.2468   0.2121   4.1160   1.6758   2.7622   1.3264 1.353825 2.137172 
1 1 1    3   44    4 f   13.066   0.5712   1.7861   0.1478   1.8991   0.2003   1.6509   0.2191   13.563   0.7384   12.569   0.8717 0.9947147 1.142423 
1 1 1    3   44    5 o   10.284   0.7543   1.1615   0.1499   1.3676   0.2021   0.9098   0.2234   11.430   0.8842   9.1378   1.2223 2.291987 1.508584 
1 1 1    3   44    6 o   5.6823   1.1312   0.3891   0.1351   0.4348   0.1834   0.3349   0.1997   6.0742   1.5135   5.2904   1.6817 0.7838526 2.262412 
1 1 1    3   44    7 o   5.6351   1.1306   0.3801   0.1333   0.3720   0.1849   0.3888   0.1923   5.5805   1.5832   5.6896   1.6146 -0.1090946 2.261257 
1 1 1    3   44    8 f   5.4768   1.1039   0.3583   0.1294   0.4348   0.1812   0.2789   0.1847   6.0701   1.4997   4.8836   1.6203 1.186558 2.207776 
1 1 1    3   44    9 o   3.6348   1.0515   0.0907   0.1216   0.0910   0.1749   0.0905   0.1691   3.6547   1.4982   3.6149   1.4758 0.3970933E-01 2.103014 
1 1 1    3   44   10 o   10.757   0.5857   1.2091   0.1256   1.0965   0.1757   1.3269   0.1798   10.227   0.8590   11.287   0.7963 -1.060117 1.171326 
1 1 1    3   44   11 o   10.745   0.5825   1.2065   0.1251   1.2276   0.1809   1.1871   0.1731   10.828   0.8355   10.661   0.8119 0.1668148 1.165015 
1 1 1    3   44   12 o   3.4919   1.0448   0.0589   0.1263   0.0315   0.1830   0.0838   0.1745   3.3923   1.4677   3.5915   1.4874 -0.1991913 2.089590 
1 1 1    3   44   13 o   7.5670   0.8533   0.6499   0.1228   0.7725   0.1701   0.5164   0.1776   8.4840   1.0025   6.6500   1.3811 1.833994 1.706542 
1 1 1    3   44   14 o   4.5300   1.0781   0.2397   0.1180   0.1765   0.1679   0.3013   0.1658   4.0765   1.5265   4.9835   1.5230 -0.9069738 2.156299 
1 1 1    3   44   15 o   15.331   0.4318   2.4204   0.1319   2.4055   0.1790   2.4381   0.1952   15.298   0.5849   15.364   0.6354 -0.6580067E-01 0.8635793 
1 1 1    3   44   16 o   16.593   0.3792   2.8229   0.1258   2.7899   0.1804   2.8540   0.1754   16.491   0.5468   16.695   0.5255 -0.2044125 0.7583838 
1 1 1    3   44   17 f   6.7322   0.8022   0.5109   0.1056   0.4745   0.1459   0.5509   0.1530   6.4174   1.1812   7.0469   1.0856 -0.6294250 1.604300 
1 1 1    3   44   18 o   2.6071   0.8475  -0.0682   0.1032  -0.0156   0.1428  -0.1257   0.1494   2.7814   1.2449   2.4327   1.1503 0.3486886 1.694985 
1 1 1    3   44   19 o   5.8760   0.8679   0.4104   0.1004   0.4756   0.1401   0.3415   0.1441   6.5040   1.0769   5.2479   1.3615 1.256015 1.735873 
1 1 1    3   44   20 o   6.2295   0.7988   0.4512   0.0969   0.4748   0.1336   0.4251   0.1407   6.5044   1.0273   5.9545   1.2235 0.5498800 1.597575 
1 1 1    3   44   21 o   6.6297   0.6949   0.4928   0.0919   0.5304   0.1304   0.4556   0.1296   6.9089   0.9437   6.3504   1.0203 0.5584774 1.389810 
1 1 1    3   44   22 f   5.9867   0.7459   0.4120   0.0875   0.4262   0.1239   0.3978   0.1235   6.1509   1.0074   5.8224   1.1003 0.3284745 1.491800 
1 1 1    3   44   23 o   3.6084   0.9122   0.1510   0.0847   0.1129   0.1191   0.1901   0.1204   3.2924   1.2717   3.9244   1.3083 -0.6320293 1.824497 
1 1 1    3   44   24 o   2.8803   0.8568   0.0474   0.0843   0.0845   0.1243   0.0157   0.1147   3.1211   1.2683   2.6395   1.1522 0.4815495 1.713506 
1 1 1    3   44   25 o   3.4857   0.8459   0.1340   0.0761   0.0591   0.1079   0.2081   0.1073   2.8494   1.1738   4.1220   1.2184 -1.272616 1.691796 
1 1 1    3   44   26 o   3.8211   0.8802   0.1781   0.0775   0.1620   0.1152   0.1915   0.1049   3.6792   1.2775   3.9630   1.2111 -0.2838411 1.760362 
1 1 1    3   44   27 o   3.2555   0.8463   0.1146   0.0730   0.1378   0.1049   0.0928   0.1016   3.4537   1.2175   3.0573   1.1759 0.3963430 1.692594 
1 1 1    3   44   28 o   3.5277   0.8485   0.1454   0.0723   0.1187   0.1021   0.1720   0.1022   3.2801   1.1967   3.7753   1.2033 -0.4952202 1.697056 
1 1 1    3   44   29 o   2.2199   0.7126  -0.0430   0.0705   0.0144   0.0997  -0.1004   0.0996   2.4921   1.0808   1.9477   0.9289 0.5444063 1.425117 
1 1 1    3   44   30 o   2.8015   0.7921   0.0655   0.0670   0.0640   0.0936   0.0671   0.0960   2.7809   1.1126   2.8222   1.1278 -0.4129267E-01 1.584222 
1 1 1    3   44   31 o   5.1287   0.6421   0.2983   0.0632   0.2366   0.0912   0.3554   0.0877   4.5007   1.0339   5.7567   0.7618 -1.255961 1.284207 
1 1 1    3   44   32 o   2.8729   0.7640   0.0818   0.0598   0.0896   0.0842   0.0740   0.0848   2.9433   1.0855   2.8025   1.0755 0.1408112 1.528054 
1 1 1    3   44   33 o   2.8252   0.7298   0.0797   0.0548   0.1072   0.0768   0.0511   0.0783   3.0950   1.0446   2.5554   1.0194 0.5396359 1.459634 
1 1 1    3   44   34 o   2.3083   0.6834   0.0244   0.0533   0.0375   0.0725   0.0090   0.0786   2.3840   0.9690   2.2325   0.9639 0.1514184 1.366760 
1 1 1    3   44   35 o   2.4262   0.6797   0.0459   0.0489   0.0473   0.0678   0.0445   0.0706   2.4257   0.9545   2.4268   0.9679 -0.1054525E-02 1.359349 
1 1 1    3   44   36 o   1.8569   0.5936  -0.0285   0.0476  -0.0538   0.0661  -0.0013   0.0685   1.6801   0.7868   2.0337   0.8889 -0.3536271 1.187128 
1 1 1    3   44   37 o   3.1988   0.6528   0.1164   0.0441   0.1082   0.0616   0.1249   0.0632   3.0909   0.9252   3.3067   0.9212 -0.2157404 1.305568 
1 1 1    3   44   38 o   2.2172   0.6182   0.0287   0.0428   0.0667   0.0605  -0.0095   0.0605   2.5726   0.9224   1.8617   0.8235 0.7109131 1.236473 
1 1 1    3   44   39 o   2.4750   0.6303   0.0604   0.0401   0.0710   0.0562   0.0493   0.0573   2.5992   0.8936   2.3508   0.8891 0.2484875 1.260556 
1 1 1    3   45    0 o   16.738   0.3761   2.8432   0.1776   2.8432   0.1776   2.8432   0.1776   16.738   0.5318   16.738   0.5318 0.000000 0.000000 
1 1 1    3   45    1 o   9.1292   0.5917   0.8825   0.1080   0.9157   0.1532   0.8498   0.1523   9.3082   0.8227   8.9501   0.8507 0.3580761 1.183434 
1 1 1    3   45    2 o   6.2931   0.8827   0.4571   0.1088   0.5231   0.1528   0.3893   0.1549   6.8827   1.1100   5.7036   1.3728 1.179146 1.765453 
1 1 1    3   45    3 o   10.015   0.5371   1.0559   0.1072   1.1211   0.1489   0.9856   0.1544   10.362   0.7183   9.6679   0.7987 0.6944990 1.074159 
1 1 1    3   45    4 o   3.4125   0.9919   0.0853   0.1087   0.0951   0.1570   0.0763   0.1507   3.4842   1.4223   3.3408   1.3829 0.1434369 1.983711 
1 1 1    3   45    5 o   9.8518   0.5452   1.0177   0.1071   0.9173   0.1471   1.1311   0.1563   9.3249   0.7886   10.379   0.7532 -1.053644 1.090477 
1 1 1    3   45    6 o   2.6775   0.8698  -0.0658   0.1070  -0.0740   0.1477  -0.0567   0.1553   2.6103   1.2054   2.7447   1.2544 -0.1343329 1.739681 
1 1 1    3   45    7 o   3.8556   1.0491   0.1556   0.1134   0.1448   0.1499   0.1701   0.1734   3.7357   1.4306   3.9756   1.5347 -0.2398748 2.098117 
1 1 1    3   45    8 o   4.4572   1.0434   0.2447   0.1092   0.2725   0.1508   0.2141   0.1582   4.6862   1.4565   4.2283   1.4945 0.4578619 2.086874 
1 1 1    3   45    9 f   4.2649   1.0406   0.2212   0.1089   0.2555   0.1495   0.1825   0.1589   4.5360   1.4560   3.9937   1.4871 0.5423124 2.081202 
1 1 1    3   45   10 o   3.2884   0.9793   0.0713   0.1097   0.0825   0.1489   0.0579   0.1623   3.3139   1.3733   3.2630   1.3964 0.5090618E-01 1.958500 
1 1 1    3   45   11 o   3.4519   0.9882   0.1078   0.1062   0.1057   0.1514   0.1098   0.1490   3.4448   1.3997   3.4590   1.3954 -0.1423097E-01 1.976454 
1 1 1    3   45   12 o   3.1202   0.9296   0.0549   0.1011  -0.0003   0.1429   0.1103   0.1431   2.8221   1.2546   3.4182   1.3722 -0.5960722 1.859266 
1 1 1    3   45   13 o   6.3419   0.7968   0.4683   0.0983   0.5071   0.1371   0.4272   0.1410   6.7215   1.0200   5.9623   1.2243 0.7591848 1.593567 
1 1 1    3   45   14 o   2.7473   0.8570  -0.0032   0.0958   0.0671   0.1297  -0.0877   0.1422   3.0485   1.2735   2.4460   1.1470 0.6025405 1.713920 
1 1 1    3   45   15 o   9.0063   0.5179   0.8659   0.0932   0.8191   0.1316   0.9128   0.1319   8.7470   0.7523   9.2656   0.7120 -0.5185452 1.035817 
1 1 1    3   45   16 o   7.1383   0.6153   0.5576   0.0877   0.5207   0.1230   0.5957   0.1251   6.8815   0.8937   7.3951   0.8459 -0.5135984 1.230526 
1 1 1    3   45   17 o   2.7962   0.8510   0.0333   0.0861   0.0265   0.1205   0.0403   0.1232   2.7472   1.1898   2.8452   1.2169 -0.9802842E-01 1.701941 
1 1 1    3   45   18 o   3.3285   0.9032   0.1135   0.0860   0.0720   0.1214   0.1553   0.1218   3.0249   1.2454   3.6321   1.3084 -0.6071696 1.806409 
1 1 1    3   45   19 o   2.7850   0.8426   0.0365   0.0835   0.0347   0.1164   0.0385   0.1200   2.7599   1.1818   2.8102   1.2014 -0.5026340E-01 1.685229 
1 1 1    3   45   20 o   5.5470   0.7436   0.3575   0.0794   0.3719   0.1122   0.3431   0.1125   5.6786   1.0257   5.4154   1.0768 0.2632346 1.487154 
1 1 1    3   45   21 o   2.8142   0.8298   0.0479   0.0783   0.0158   0.1089   0.0822   0.1127   2.5878   1.1262   3.0407   1.2190 -0.4529324 1.659607 
1 1 1    3   45   22 o   8.7140   0.4499   0.7982   0.0782   0.7339   0.1100   0.8638   0.1112   8.3435   0.6593   9.0844   0.6122 -0.7408333 0.8997164 
1 1 1    3   45   23 o   4.1859   0.8265   0.2125   0.0729   0.1714   0.1031   0.2536   0.1030   3.7681   1.2095   4.6036   1.1267 -0.8354988 1.653014 
1 1 1    3   45   24 o   3.7095   0.8825   0.1633   0.0772   0.1894   0.1159   0.1426   0.1035   3.9238   1.2837   3.4951   1.2115 0.4286959 1.765086 
1 1 1    3   45   25 o   3.0909   0.8407   0.0951   0.0733   0.1082   0.1037   0.0821   0.1036   3.1962   1.1994   2.9856   1.1783 0.2106557 1.681404 
1 1 1    3   45   26 o   5.1651   0.6875   0.2995   0.0694   0.2613   0.0941   0.3454   0.1030   4.7417   1.0210   5.5884   0.9211 -0.8467498 1.375086 
1 1 1    3   45   27 o   2.2106   0.7096  -0.0418   0.0693  -0.0876   0.0953   0.0099   0.1011   1.9411   0.9181   2.4800   1.0822 -0.5388209 1.419214 
1 1 1    3   45   28 o   2.0844   0.6734  -0.0396   0.0631  -0.0645   0.0890  -0.0145   0.0893   1.9569   0.9159   2.2119   0.9874 -0.2549467 1.346771 
1 1 1    3   45   29 o   2.4403   0.7118   0.0303   0.0577   0.0651   0.0814  -0.0050   0.0818   2.7004   1.0497   2.1802   0.9618 0.5201962 1.423685 
1 1 1    3   45   30 o   2.5965   0.7020   0.0491   0.0546  -0.0061   0.0767   0.1059   0.0778   2.1093   0.9307   3.0837   1.0513 -0.9744642 1.404085 
1 1 1    3   45   31 o   2.9592   0.6764   0.0838   0.0521   0.0082   0.0726   0.1645   0.0750   2.1538   0.9279   3.7646   0.9845 -1.610792 1.352892 
1 1 1    3   45   32 f   2.3556   0.6334   0.0073   0.0502  -0.0887   0.0696   0.1112   0.0725   1.5784   0.7585   3.1328   1.0146 -1.554430 1.266716 
1 1 1    3   45   33 o   2.4405   0.6628   0.0409   0.0501   0.0918   0.0672  -0.0231   0.0754   2.8952   0.9770   1.9859   0.8960 0.9092612 1.325618 
1 1 1    3   45   34 o   2.9718   0.6817   0.0987   0.0463   0.1035   0.0628   0.0930   0.0687   3.0293   0.9393   2.9142   0.9880 0.1151063 1.363304 
1 1 1    3   45   35 o   2.3436   0.6426   0.0426   0.0441   0.0663   0.0619   0.0181   0.0629   2.5770   0.9323   2.1103   0.8847 0.4667420 1.285234 
1 1 1    3   45   36 o   3.0421   0.6155   0.1029   0.0405   0.0716   0.0564   0.1363   0.0582   2.6083   0.8954   3.4759   0.8449 -0.8676596 1.231051 
1 1 1    3   46    0 o   5.1742   1.0082   0.3471   0.1274   0.3471   0.1274   0.3471   0.1274   5.1742   1.4257   5.1742   1.4257 0.000000 0.000000 
1 1 1    3   46    1 o   5.4373   0.8432   0.3572   0.0892   0.3633   0.1254   0.3509   0.1269   5.4988   1.1749   5.3758   1.2099 0.1230297 1.686486 
1 1 1    3   46    2 o   4.8269   0.8920   0.2900   0.0900   0.2031   0.1263   0.3795   0.1282   4.0310   1.3401   5.6227   1.1777 -1.591707 1.784038 
1 1 1    3   46    3 o   6.9885   0.6558   0.5437   0.0905   0.4546   0.1281   0.6325   0.1279   6.3512   1.0085   7.6259   0.8385 -1.274656 1.311590 
1 1 1    3   46    4 o   5.4299   0.8609   0.3592   0.0914   0.3211   0.1292   0.3974   0.1293   5.0865   1.2721   5.7733   1.1605 -0.6867847 1.721862 
1 1 1    3   46    5 o   4.2380   0.8736   0.2127   0.0874   0.0892   0.1213   0.3461   0.1261   3.1368   1.2617   5.3392   1.2086 -2.202479 1.747190 
1 1 1    3   46    6 o   2.7627   0.8306   0.0056   0.0877   0.1138   0.1222  -0.1092   0.1259   3.3122   1.2865   2.2132   1.0509 1.099064 1.661167 
1 1 1    3   46    7 o   5.6632   0.7656   0.3727   0.0848   0.4115   0.1198   0.3338   0.1200   6.0560   0.9891   5.2704   1.1690 0.7855597 1.531297 
1 1 1    3   46    8 o   3.3052   0.9088   0.1111   0.0862   0.0905   0.1178   0.1348   0.1265   3.1273   1.2495   3.4830   1.3199 -0.3556674 1.817533 
1 1 1    3   46    9 o   4.4486   0.8466   0.2409   0.0818   0.3442   0.1169   0.1415   0.1146   5.3909   1.1211   3.5063   1.2689 1.884645 1.693228 
1 1 1    3   46   10 f   5.1185   0.8146   0.3165   0.0821   0.3866   0.1161   0.2462   0.1162   5.7802   1.0420   4.4568   1.2523 1.323430 1.629138 
1 1 1    3   46   11 o   5.9593   0.7677   0.4311   0.0854   0.3194   0.1324   0.5107   0.1117   5.0505   1.3023   6.8682   0.8134 -1.817680 1.535470 
1 1 1    3   46   12 o   3.5848   0.9114   0.1503   0.0835   0.1507   0.1166   0.1498   0.1196   3.5861   1.2817   3.5834   1.2961 0.2659082E-02 1.822849 
1 1 1    3   46   13 o   2.8969   0.8496   0.0526   0.0827   0.1014   0.1162   0.0025   0.1178   3.1965   1.2519   2.5972   1.1488 0.5992560 1.699148 
1 1 1    3   46   14 o   3.7230   0.9185   0.1538   0.0838   0.1029   0.1071   0.2340   0.1345   3.1654   1.2104   4.2807   1.3819 -1.115359 1.836981 
1 1 1    3   46   15 o   3.5504   0.8729   0.1455   0.0784   0.1943   0.1090   0.0933   0.1128   3.9806   1.2387   3.1202   1.2301 0.8603666 1.745739 
1 1 1    3   46   16 o   3.9908   0.8735   0.1951   0.0768   0.2055   0.1095   0.1850   0.1079   4.0889   1.2351   3.8928   1.2355 0.1961498 1.747017 
1 1 1    3   46   17 o   2.5189   0.7773  -0.0006   0.0761   0.0552   0.1078  -0.0560   0.1074   2.8220   1.1687   2.2159   1.0250 0.6060591 1.554510 
1 1 1    3   46   18 o   8.0182   0.4393   0.6707   0.0701   0.7054   0.1054   0.6431   0.0938   8.1899   0.6437   7.8465   0.5979 0.3434210 0.8785433 
1 1 1    3   46   19 o   2.9315   0.8262   0.0753   0.0727   0.0807   0.1047   0.0703   0.1010   2.9820   1.1823   2.8810   1.1544 0.1010575 1.652414 
1 1 1    3   46   20 o   5.3768   0.6701   0.3288   0.0693   0.2597   0.0985   0.3965   0.0975   4.6966   1.0714   6.0569   0.8050 -1.360304 1.340108 
1 1 1    3   46   21 o   3.4372   0.7921   0.1226   0.0704   0.0268   0.0979   0.2255   0.1014   2.5516   1.0878   4.3227   1.1516 -1.771108 1.584169 
1 1 1    3   46   22 o   3.4230   0.7857   0.1255   0.0675   0.0441   0.0938   0.2130   0.0973   2.6345   1.0908   4.2114   1.1310 -1.576926 1.571320 
1 1 1    3   46   23 o   2.4821   0.7454   0.0100   0.0676   0.0733   0.0965  -0.0508   0.0946   2.8737   1.1363   2.0905   0.9651 0.7831693 1.490833 
1 1 1    3   46   24 o   2.5542   0.7534   0.0359   0.0646   0.0145   0.0944   0.0546   0.0885   2.4403   1.0549   2.6680   1.0759 -0.2277384 1.506781 
1 1 1    3   46   25 o   3.0710   0.7342   0.0780   0.0629  -0.0217   0.0861   0.1920   0.0921   2.1325   0.9601   4.0096   1.1110 -1.877137 1.468374 
1 1 1    3   46   26 o   2.5010   0.7464   0.0295   0.0634   0.0275   0.0834   0.0324   0.0976   2.4159   1.0159   2.5862   1.0939 -0.1703403 1.492849 
1 1 1    3   46   27 o   2.4236   0.6978   0.0204   0.0574  -0.0429   0.0804   0.0863   0.0821   1.9457   0.8947   2.9015   1.0711 -0.9557928 1.395638 
1 1 1    3   46   28 o   2.8954   0.7335   0.0885   0.0540   0.0899   0.0755   0.0870   0.0773   2.9059   1.0321   2.8848   1.0424 0.2111006E-01 1.466939 
1 1 1    3   46   29 o   3.5078   0.6927   0.1420   0.0510   0.1168   0.0714   0.1682   0.0728   3.1961   1.0041   3.8194   0.9545 -0.6233747 1.385385 
1 1 1    3   46   30 o   1.8948   0.6086  -0.0421   0.0517  -0.0879   0.0716   0.0077   0.0747   1.6124   0.7734   2.1771   0.9399 -0.5646942 1.217210 
1 1 1    3   46   31 o   2.2451   0.6224   0.0247   0.0443  -0.0248   0.0616   0.0776   0.0637   1.7744   0.8047   2.7158   0.9497 -0.9414436 1.244792 
1 1 1    3   46   32 o   4.2087   0.4722   0.1863   0.0397   0.1756   0.0542   0.1988   0.0583   4.0796   0.6638   4.3378   0.6717 -0.2581816 0.9443874 
1 1 1    3   47    0 o   6.1377   0.6174   0.4064   0.1040   0.4064   0.1040   0.4064   0.1040   6.1377   0.8732   6.1377   0.8732 0.000000 0.000000 
1 1 1    3   47    1 o   5.1550   0.7299   0.3087   0.0726   0.2923   0.1035   0.3246   0.1020   4.9917   1.0674   5.3183   0.9958 -0.3265576 1.459779 
1 1 1    3   47    2 o   6.0654   0.6049   0.4018   0.0732   0.4373   0.1039   0.3669   0.1030   6.3533   0.8176   5.7774   0.8918 0.5759478 1.209852 
1 1 1    3   47    3 o   4.5916   0.8128   0.2539   0.0745   0.2590   0.1042   0.2486   0.1066   4.6521   1.1294   4.5312   1.1692 0.1208577 1.625659 
1 1 1    3   47    4 o   2.2617   0.7334  -0.0447   0.0756  -0.0532   0.1064  -0.0360   0.1075   2.2171   1.0235   2.3064   1.0507 -0.8925486E-01 1.466866 
1 1 1    3   47    5 o   4.1435   0.8665   0.2110   0.0772   0.1868   0.1100   0.2344   0.1084   3.9075   1.2488   4.3796   1.2015 -0.4721055 1.732925 
1 1 1    3   47    6 o   10.900   0.3670   1.2211   0.0788   1.1899   0.1023   1.2667   0.1235   10.758   0.4754   11.041   0.5591 -0.2839155 0.7339349 
1 1 1    3   47    7 o   3.1683   0.8373   0.1006   0.0742   0.1513   0.1039   0.0480   0.1059   3.5766   1.2155   2.7600   1.1518 0.8165519 1.674528 
1 1 1    3   47    8 o   7.4340   0.4756   0.5882   0.0697   0.6980   0.0986   0.4787   0.0985   8.1711   0.6036   6.6969   0.7351 1.474269 0.9511824 
1 1 1    3   47    9 f   6.8051   0.5123   0.4932   0.0697   0.4834   0.0971   0.5035   0.1001   6.7380   0.7207   6.8723   0.7283 -0.1342454 1.024605 
1 1 1    3   47   10 o   3.8767   0.8295   0.1810   0.0699   0.1640   0.0977   0.1989   0.1001   3.7004   1.1760   4.0530   1.1701 -0.3526950 1.658941 
1 1 1    3   47   11 o   2.3007   0.7271  -0.0317   0.0707  -0.0926   0.0978   0.0353   0.1025   1.9535   0.9269   2.6479   1.1204 -0.6944312 1.454120 
1 1 1    3   47   12 o   5.5328   0.6616   0.3429   0.0711   0.3426   0.1064   0.3432   0.0955   5.4551   1.0133   5.6104   0.8508 -0.1552811 1.323126 
1 1 1    3   47   13 f   2.7856   0.7941   0.0532   0.0700   0.0066   0.0969   0.1043   0.1014   2.4180   1.0571   3.1532   1.1853 -0.7352602 1.588249 
1 1 1    3   47   14 o   2.5008   0.7714   0.0101   0.0730   0.0247   0.0975  -0.0083   0.1099   2.5352   1.0836   2.4663   1.0983 0.6889367E-01 1.542846 
1 1 1    3   47   15 o   2.5073   0.7752   0.0094   0.0737   0.0140   0.1028   0.0045   0.1057   2.5197   1.0951   2.4949   1.0974 0.2472734E-01 1.550378 
1 1 1    3   47   16 o   2.5457   0.7863   0.0010   0.0768  -0.0417   0.1037   0.0527   0.1142   2.2389   1.0241   2.8526   1.1936 -0.6137750 1.572672 
1 1 1    3   47   17 o   2.6331   0.7925   0.0278   0.0745   0.0593   0.1021  -0.0081   0.1090   2.8079   1.1467   2.4583   1.0942 0.3496280 1.584973 
1 1 1    3   47   18 o   2.5716   0.7727   0.0218   0.0713   0.0670   0.0997  -0.0254   0.1019   2.8470   1.1445   2.2962   1.0385 0.5508668 1.545436 
1 1 1    3   47   19 o   2.4804   0.7572  -0.0028   0.0705  -0.0600   0.0941   0.0706   0.1066   2.0416   0.9500   2.9193   1.1793 -0.8777535 1.514330 
1 1 1    3   47   20 o   4.8713   0.6772   0.2733   0.0642   0.3727   0.0916   0.1773   0.0901   5.8864   0.7783   3.8563   1.1085 2.030169 1.354389 
1 1 1    3   47   21 o   2.4517   0.7150   0.0362   0.0568   0.0405   0.0795   0.0317   0.0813   2.4770   1.0116   2.4264   1.0107 0.5065799E-01 1.429961 
1 1 1    3   47   22 o   2.2375   0.6812   0.0019   0.0574  -0.0434   0.0833   0.0428   0.0792   1.9827   0.9115   2.4922   1.0125 -0.5095088 1.362348 
1 1 1    3   47   23 o   2.8141   0.6941   0.0839   0.0484   0.0996   0.0678   0.0676   0.0691   2.9893   0.9819   2.6389   0.9813 0.3503394 1.388145 
1 1 1    3   47   24 o   2.6789   0.6506   0.0627   0.0485  -0.0104   0.0701   0.1301   0.0673   1.9935   0.8834   3.3644   0.9553 -1.370919 1.301153 
1 1 1    3   47   25 o   3.0844   0.6846   0.1047   0.0473   0.0809   0.0634   0.1348   0.0713   2.7537   0.9484   3.4152   0.9875 -0.6614473 1.369164 
1 1 1    3   47   26 o   3.1132   0.6387   0.1097   0.0424   0.1257   0.0600   0.0937   0.0598   3.3258   0.8864   2.9006   0.9197 0.4252751 1.277348 
1 1 1    3   47   27 o   2.0106   0.6063   0.0084   0.0433   0.0226   0.0595  -0.0076   0.0631   2.1074   0.8704   1.9137   0.8442 0.1936754 1.212590 
1 1 1    3   47   28 o   1.9065   0.5802  -0.0017   0.0412  -0.0289   0.0582   0.0256   0.0583   1.6942   0.7722   2.1187   0.8660 -0.4245880 1.160311 
1 1 1    3   48    0 o   5.6445   0.6497   0.3530   0.0967   0.3530   0.0967   0.3530   0.0967   5.6445   0.9188   5.6445   0.9188 0.000000 0.000000 
1 1 1    3   48    1 o   4.2741   0.7980   0.2192   0.0692   0.2196   0.0978   0.2187   0.0980   4.2793   1.1273   4.2689   1.1299 0.1036596E-01 1.596095 
1 1 1    3   48    2 o   2.9913   0.8136   0.0848   0.0697   0.1148   0.0984   0.0547   0.0987   3.2334   1.1751   2.7491   1.1257 0.4843163 1.627294 
1 1 1    3   48    3 o   2.0743   0.6853  -0.0720   0.0710  -0.0422   0.0993  -0.1032   0.1016   2.1867   1.0010   1.9620   0.9363 0.2247348 1.370653 
1 1 1    3   48    4 o   4.8192   0.7327   0.2696   0.0684   0.2544   0.0931   0.2875   0.1009   4.6761   1.0235   4.9624   1.0488 -0.2862310 1.465457 
1 1 1    3   48    5 o   4.3152   0.7920   0.2230   0.0691   0.2352   0.0975   0.2107   0.0979   4.4453   1.1006   4.1852   1.1392 0.2601352 1.584010 
1 1 1    3   48    6 o   3.6014   0.8503   0.1536   0.0729   0.1236   0.1047   0.1817   0.1015   3.3298   1.2118   3.8729   1.1931 -0.5431323 1.700538 
1 1 1    3   48    7 o   5.7509   0.5890   0.3601   0.0673   0.4040   0.0956   0.3169   0.0948   6.1276   0.7804   5.3743   0.8823 0.7533140 1.177926 
1 1 1    3   48    8 o   6.1614   0.5147   0.4047   0.0634   0.4132   0.0898   0.3963   0.0896   6.2292   0.7206   6.0935   0.7351 0.1357093 1.029346 
1 1 1    3   48    9 o   3.6696   0.7945   0.1607   0.0644   0.1805   0.0878   0.1378   0.0947   3.8992   1.0862   3.4400   1.1599 0.4592512 1.589066 
1 1 1    3   48   10 o   4.7307   0.6829   0.2567   0.0636   0.3483   0.0913   0.1702   0.0887   5.6774   0.8037   3.7841   1.1042 1.893362 1.365718 
1 1 1    3   48   11 o   2.3689   0.7314  -0.0033   0.0669  -0.0441   0.0924   0.0416   0.0969   2.0952   0.9618   2.6425   1.1022 -0.5473216 1.462855 
1 1 1    3   48   12 o   5.9867   0.5159   0.3831   0.0616   0.3657   0.0891   0.3990   0.0853   5.8389   0.7626   6.1345   0.6950 -0.2955804 1.031765 
1 1 1    3   48   13 o   3.2683   0.8083   0.1206   0.0652   0.1173   0.0955   0.1234   0.0893   3.2466   1.1597   3.2901   1.1263 -0.4348135E-01 1.616660 
1 1 1    3   48   14 o   4.4120   0.6565   0.2185   0.0573   0.2824   0.0837   0.1619   0.0787   5.1044   0.8197   3.7197   1.0256 1.384650 1.312954 
1 1 1    3   48   15 o   2.7416   0.7348   0.0657   0.0570   0.1066   0.0832   0.0295   0.0782   3.1049   1.0851   2.3783   0.9910 0.7265713 1.469535 
1 1 1    3   48   16 o   2.1963   0.6732  -0.0002   0.0559  -0.0333   0.0788   0.0332   0.0792   1.9761   0.9002   2.4165   1.0013 -0.4403249 1.346455 
1 1 1    3   48   17 o   2.6108   0.7100   0.0609   0.0522   0.0705   0.0759   0.0523   0.0718   2.7131   1.0241   2.5086   0.9837 0.2044764 1.420027 
1 1 1    3   48   18 o   2.3457   0.6781   0.0319   0.0513   0.0073   0.0741   0.0546   0.0712   2.1666   0.9358   2.5249   0.9816 -0.3582692 1.356178 
1 1 1    3   48   19 o   2.5016   0.6845   0.0527   0.0491   0.0371   0.0683   0.0693   0.0706   2.3368   0.9439   2.6664   0.9915 -0.3295732 1.368946 
1 1 1    3   48   20 o   2.9796   0.6977   0.0985   0.0484   0.0928   0.0675   0.1046   0.0695   2.9082   0.9795   3.0510   0.9939 -0.1428254 1.395441 
1 1 1    3   48   21 o   3.6986   0.6643   0.1595   0.0497   0.1300   0.0737   0.1840   0.0673   3.3535   1.0138   4.0437   0.8586 -0.6901994 1.328507 
1 1 1    3   48   22 o   2.5219   0.6779   0.0563   0.0477   0.0395   0.0664   0.0741   0.0684   2.3399   0.9369   2.7038   0.9801 -0.3638670 1.355856 
1 1 1    3   48   23 o   2.1074   0.6340   0.0126   0.0468   0.0113   0.0649   0.0140   0.0676   2.0790   0.8859   2.1358   0.9073 -0.5681777E-01 1.268052 
1 1 1    3   48   24 o   2.8634   0.6871   0.0847   0.0516   0.1344   0.0690   0.0217   0.0777   3.4144   0.9665   2.3124   0.9768 1.101986 1.374131 
1 1 1    3   49    0 o   1.1406   0.5781  -0.0929   0.0782  -0.0929   0.0782  -0.0929   0.0782   1.1406   0.8176   1.1406   0.8176 0.000000 0.000000 
1 1 1    3   49    1 o   2.1852   0.6655   0.0079   0.0528   0.0218   0.0764  -0.0047   0.0730   2.2996   0.9700   2.0709   0.9115 0.2286818 1.331055 
1 1 1    3   49    2 o   3.4285   0.6920   0.1352   0.0504   0.1084   0.0707   0.1630   0.0719   3.0975   1.0022   3.7596   0.9544 -0.6621265 1.383947 
1 1 1    3   49    3 o   2.4431   0.6902   0.0424   0.0516   0.0639   0.0739   0.0219   0.0720   2.6351   1.0060   2.2511   0.9452 0.3839693 1.380412 
1 1 1    3   49    4 o   2.0927   0.6401  -0.0098   0.0522   0.0416   0.0730  -0.0634   0.0746   2.4236   0.9772   1.7618   0.8269 0.6618811 1.280118 
1 1 1    3   49    5 o   1.9145   0.6167  -0.0324   0.0523  -0.0315   0.0728  -0.0333   0.0752   1.9023   0.8662   1.9268   0.8782 -0.2440941E-01 1.233445 
1 1 1    3   49    6 f   2.5281   0.7050   0.0510   0.0529   0.0666   0.0741   0.0347   0.0756   2.6633   1.0101   2.3928   0.9836 0.2704446 1.409929 
1 1 1    3   49    7 o   3.4830   0.7067   0.1407   0.0518   0.1336   0.0731   0.1478   0.0734   3.3977   1.0060   3.5684   0.9929 -0.1707311 1.413487 
1 1 1    3   49    8 o   2.3419   0.6734   0.0300   0.0508  -0.0022   0.0714   0.0632   0.0725   2.0656   0.9051   2.6183   0.9972 -0.5526567 1.346719 
1 1 1    3   49    9 o   2.9051   0.6913   0.0892   0.0495   0.0507   0.0699   0.1279   0.0701   2.4770   0.9709   3.3332   0.9843 -0.8561392 1.382544 
1 1 1    3   49   10 o   3.5878   0.6942   0.1477   0.0517   0.1787   0.0757   0.1208   0.0707   3.9317   0.9681   3.2440   0.9952 0.6876764 1.388422 
1 1 1    3   49   11 o   3.5108   0.6342   0.1404   0.0460   0.0964   0.0645   0.1858   0.0655   2.9436   0.9573   4.0780   0.8321 -1.134425 1.268377 
1 1 1    3   49   12 o   1.9446   0.6065  -0.0080   0.0462  -0.0170   0.0655   0.0009   0.0652   1.8847   0.8435   2.0044   0.8719 -0.1196951 1.213087 
1 1 1    3   49   13 o   2.9179   0.6650   0.0913   0.0448   0.0650   0.0604   0.1236   0.0669   2.5523   0.9211   3.2835   0.9593 -0.7311590 1.329949 
1 1 1    3   49   14 o   2.6464   0.6671   0.0717   0.0450   0.0571   0.0661   0.0842   0.0614   2.5082   0.9529   2.7846   0.9338 -0.2764592 1.334176 
1 1 1    3   49   15 o   1.5984   0.5314  -0.0599   0.0441  -0.0352   0.0618  -0.0855   0.0629   1.7149   0.7870   1.4819   0.7142 0.2329441 1.062783 
1 1 1    3   49   16 o   2.3988   0.6287   0.0516   0.0410   0.0299   0.0574   0.0741   0.0585   2.1486   0.8663   2.6491   0.9114 -0.5004206 1.257409 
1 1 1    3   49   17 o   3.2054   0.5989   0.1178   0.0405   0.1534   0.0553   0.0769   0.0593   3.7232   0.7693   2.6876   0.9180 1.035604 1.197750 
1 1 1    3   50    0 o   1.7335   0.7364   0.0383   0.0635   0.0383   0.0635   0.0383   0.0635   1.7335   1.0414   1.7335   1.0414 0.000000 0.000000 
1 1 1    3   50    1 o   2.6701   0.6689   0.0735   0.0453   0.0887   0.0618   0.0557   0.0666   2.8423   0.9372   2.4979   0.9546 0.3444149 1.337753 
1 1 1    3   50    2 o   2.5588   0.6700   0.0629   0.0456   0.0686   0.0650   0.0575   0.0639   2.6226   0.9549   2.4949   0.9402 0.1276999 1.340076 
1 1 1    3   50    3 o   2.8834   0.6693   0.0907   0.0450   0.0730   0.0624   0.1099   0.0650   2.6560   0.9390   3.1108   0.9542 -0.4548559 1.338697 
1 1 1    3   50    4 o   3.7004   0.6098   0.1546   0.0445   0.1307   0.0620   0.1799   0.0638   3.3859   0.9000   4.0149   0.8230 -0.6290028 1.219532 
1 1 1    3   50    5 o   2.1717   0.6277   0.0271   0.0433   0.0199   0.0604   0.0347   0.0621   2.0937   0.8715   2.2497   0.9037 -0.1560221 1.255440 
1 1 1    3   50    6 o   2.5436   0.6134   0.0518   0.0428  -0.0092   0.0588   0.1204   0.0624   1.8382   0.8126   3.2490   0.9190 -1.410807 1.226738 
1 1 1    3   50    7 o   2.3522   0.6821   0.0334   0.0514   0.0426   0.0716   0.0236   0.0739   2.4191   0.9708   2.2854   0.9585 0.1336882 1.364286 
1 1 1    4    1    0 o   38.070   1.4921   14.627   1.5963   14.627   1.5963   14.627   1.5963   38.070   2.1102   38.070   2.1102 0.000000 0.000000 
1 1 1    4    1    1 o  307.340   1.5641  943.981   9.6082  927.410   13.313  961.997   13.881  304.527   2.1858  310.153   2.2377 -5.626190 3.128156 
1 1 1    4    1    2 o  237.634   1.5081  564.779   7.1581  563.636   10.387  565.812   9.8779  237.405   2.1877  237.863   2.0764 -0.4583130 3.016192 
1 1 1    4    1    3 o  754.190   3.6704  5687.71   55.347  5759.33   79.419  5620.08   77.173  758.803   5.2332  749.576   5.1478 9.226440 7.340703 
1 1 1    4    1    4 o  737.213   3.5894  5435.02   52.913  5489.99   75.715  5382.55   73.976  740.855   5.1100  733.572   5.0422 7.283020 7.178803 
1 1 1    4    1    5 o   99.651   0.8758   99.299   1.7446  103.541   2.4818   95.156   2.4530  101.754   1.2195   97.547   1.2573 4.207138 1.751592 
1 1 1    4    1    6 o  341.026   1.7160  1162.92   11.703  1154.99   16.413  1171.12   16.691  339.843   2.4147  342.208   2.4387 -2.365051 3.431908 
1 1 1    4    1    7 o  294.833   1.5069  869.271   8.8852  866.208   12.507  872.393   12.625  294.309   2.1248  295.357   2.1372 -1.048676 3.013720 
1 1 1    4    1    8 o  142.893   1.0055  204.154   2.8731  202.553   4.0175  205.830   4.1105  142.320   1.4114  143.467   1.4326 -1.146591 2.011045 
1 1 1    4    1    9 o  628.828   3.0714  3952.19   38.604  3884.34   53.493  4025.92   55.766  623.202   4.2918  634.455   4.3948 -11.25305 6.142791 
1 1 1    4    1   10 o  945.921   4.6955  8951.30   88.760  8968.46  123.135  8932.74  128.061  946.871   6.5022  944.971   6.7759 1.899841 9.391069 
1 1 1    4    1   11 o  101.969   1.7101  104.401   3.4716   98.337   5.0628  109.784   4.7695   99.162   2.5528  104.776   2.2761 -5.613480 3.420128 
1 1 1    4    1   12 o  102.490   1.1740  104.862   2.3564  104.154   3.0334  105.939   3.7421  102.055   1.4862  102.925   1.8179 -0.8706207 2.348057 
1 1 1    4    1   13 o  473.777   2.5107  2244.78   23.759  2242.54   32.768  2247.27   34.501  473.529   3.4600  474.025   3.6391 -0.4961548 5.021423 
1 1 1    4    1   14 o  206.849   1.3332  428.073   5.5093  423.625   7.9614  432.159   7.6318  205.817   1.9341  207.880   1.8356 -2.063171 2.666499 
1 1 1    4    1   15 o  627.549   3.3688  3939.01   42.276  3909.16   59.229  3970.00   60.362  625.127   4.7374  629.971   4.7908 -4.843750 6.737585 
1 1 1    4    1   16 o  857.462   4.5734  7358.67   78.430  7373.37  111.167  7344.10  110.668  858.313   6.4759  856.610   6.4596 1.703369 9.146794 
1 1 1    4    1   17 o  125.724   1.3349  158.048   3.3561  160.017   4.7938  156.156   4.7000  126.492   1.8949  124.956   1.8807 1.535370 2.669745 
1 1 1    4    1   18 o  384.954   2.2364  1482.32   17.218  1485.91   24.390  1478.75   24.310  385.419   3.1641  384.489   3.1613 0.9293518 4.472766 
1 1 1    4    1   19 o  223.227   1.3700  498.178   6.1141  492.300   8.5096  504.450   8.7904  221.866   1.9177  224.587   1.9570 -2.720612 2.739997 
1 1 1    4    1   20 o  247.361   1.7592  609.502   8.4631  622.506   13.738  601.548   10.744  249.473   2.7533  245.248   2.1905 4.225662 3.518356 
1 1 1    4    1   21 o  138.685   1.1467  192.354   3.1804  189.426   4.4936  195.293   4.5020  137.627   1.6325  139.742   1.6108 -2.115356 2.293458 
1 1 1    4    1   22 o  325.875   1.8819  1062.25   12.258  1058.63   17.639  1065.64   17.046  325.336   2.7109  326.413   2.6111 -1.076813 3.763890 
1 1 1    4    1   23 o  229.427   1.4729  527.029   6.7458  515.062   9.7781  537.897   9.3184  226.938   2.1544  231.916   2.0090 -4.977615 2.945742 
1 1 1    4    1   24 o  747.999   4.0279  5601.34   59.991  5629.68   81.224  5567.33   88.986  750.104   5.4142  745.894   5.9651 4.209595 8.055753 
1 1 1    4    1   25 o  538.022   3.0607  2893.89   32.917  2945.58   47.477  2846.04   45.678  542.644   4.3746  533.400   4.2818 9.244263 6.121318 
1 1 1    4    1   26 o  890.770   4.6440  7933.87   82.538  7851.02  112.633  8029.97  121.301  885.770   6.3579  895.769   6.7708 -9.998596 9.287958 
1 1 1    4    1   27 o  563.416   3.4290  3182.54   37.076  3200.47   46.385  3150.80   61.700  565.649   4.1001  561.182   5.4973 4.467957 6.857947 
1 1 1    4    1   28 o  280.627   1.5676  787.953   8.7868  795.433   12.156  779.767   12.716  282.023   2.1551  279.230   2.2770 2.792358 3.135139 
1 1 1    4    1   29 o   60.840   1.4541   36.961   1.7563   36.564   2.3392   37.475   2.6589   60.466   1.9343   61.214   2.1718 -0.7480431 2.908296 
1 1 1    4    1   30 o  301.743   1.6527  910.356   9.9655  916.378   14.416  904.844   13.792  302.698   2.3812  300.788   2.2926 1.909668 3.305466 
1 1 1    4    1   31 o  133.392   1.1213  177.523   2.9650  174.865   3.9258  181.053   4.5237  132.233   1.4844  134.551   1.6810 -2.318451 2.242639 
1 1 1    4    1   32 o  340.092   1.9750  1156.57   13.430  1145.41   18.729  1168.38   19.267  338.405   2.7673  341.779   2.8187 -3.374695 3.950025 
1 1 1    4    1   33 o  461.027   2.6242  2126.22   24.196  2119.22   34.035  2133.37   34.404  460.261   3.6974  461.794   3.7250 -1.532623 5.248487 
1 1 1    4    1   34 f  185.212   1.3021  343.238   4.8115  345.554   6.5912  340.595   7.0399  185.882   1.7730  184.542   1.9074 1.339920 2.604154 
1 1 1    4    1   35 o  264.483   1.6287  699.496   8.6051  702.722   12.491  696.582   11.872  265.062   2.3562  263.904   2.2492 1.158142 3.257427 
1 1 1    4    1   36 o  268.982   1.5599  723.775   8.3905  711.099   11.889  736.351   11.843  266.635   2.2295  271.329   2.1823 -4.694366 3.119822 
1 1 1    4    1   37 o  264.534   1.4976  698.242   7.9057  675.930   10.763  724.383   11.650  259.958   2.0702  269.111   2.1646 -9.153229 2.995173 
1 1 1    4    1   38 o  169.619   1.1187  287.001   3.7828  296.716   5.6149  278.926   5.1188  172.240   1.6300  166.998   1.5326 5.241653 2.237324 
1 1 1    4    1   39 o   94.242   0.9511   87.777   1.7731   82.188   2.3137   95.730   2.7599   90.651   1.2761   97.833   1.4105 -7.181870 1.902133 
1 1 1    4    1   40 f  215.442   1.1981  463.677   5.1556  453.197   7.0801  475.507   7.5222  212.855   1.6631  218.029   1.7251 -5.174072 2.396209 
1 1 1    4    1   41 o  137.741   0.8939  189.260   2.4459  185.622   3.2598  193.945   3.6998  136.232   1.1964  139.250   1.3285 -3.018234 1.787817 
1 1 1    4    1   42 o  105.606   0.8118  111.424   1.7119  113.646   2.5013  109.467   2.3479  106.594   1.1733  104.617   1.1221 1.977127 1.623512 
1 1 1    4    1   43 o   92.963   0.8023   86.272   1.4819   87.877   2.2364   85.016   1.9787   93.731   1.1930   92.195   1.0731 1.536026 1.604598 
1 1 1    4    1   44 o  120.367   0.8273  144.731   1.9722  146.273   3.0141  143.577   2.6080  120.925   1.2463  119.809   1.0884 1.115395 1.654644 
1 1 1    4    1   45 o  121.623   0.7560  147.957   1.8388  148.885   2.6142  147.048   2.5869  122.001   1.0714  121.246   1.0668 0.7547684 1.511927 
1 1 1    4    1   46 o  110.944   0.7506  122.952   1.6639  119.162   2.2946  127.155   2.4163  109.144   1.0512  112.744   1.0716 -3.600334 1.501117 
1 1 1    4    1   47 o  157.388   0.8938  247.516   2.8101  254.027   4.0959  241.725   3.8626  159.339   1.2853  155.436   1.2425 3.903152 1.787669 
1 1 1    4    1   48 o   65.121   0.6500   42.335   0.8455   44.196   1.2332   40.683   1.1615   66.469   0.9276   63.773   0.9106 2.695522 1.299903 
1 1 1    4    1   49 o   20.369   1.7619   4.2288   0.6549   6.3536   0.9789   2.5078   0.8810   25.185   1.9434   15.553   2.9394 9.632078 3.523766 
1 1 1    4    1   50 o   99.743   0.6327   99.447   1.2603  100.966   1.8369   98.096   1.7325  100.461   0.9142   99.025   0.8748 1.436111 1.265306 
1 1 1    4    1   51 o   67.021   0.6320   45.346   0.8369   41.902   1.2576   48.083   1.1212   64.714   0.9716   69.329   0.8086 -4.614914 1.264079 
1 1 1    4    1   52 o  146.542   0.8140  213.945   2.3754  225.049   3.5620  205.052   3.1876  149.947   1.1878  143.138   1.1135 6.808640 1.628073 
1 1 1    4    1   53 o   35.362   0.8652   12.896   0.5933   10.391   0.8971   14.844   0.7911   32.211   1.3925   38.513   1.0271 -6.301666 1.730303 
1 1 1    4    1   54 o   63.542   0.5738   40.466   0.7280   38.233   1.0382   42.625   1.0211   61.814   0.8398   65.270   0.7822 -3.456593 1.147649 
1 1 1    4    1   55 o   28.150   0.8765   7.9201   0.4862   8.0371   0.7576   7.8381   0.6341   28.323   1.3374   27.977   1.1332 0.3452911 1.752949 
1 1 1    4    1   56 o   52.445   0.5526   27.662   0.5763   25.940   0.8453   29.158   0.7878   50.910   0.8302   53.981   0.7297 -3.070694 1.105295 
1 1 1    4    1   57 o   51.214   0.5504   26.453   0.5561   24.913   0.8453   27.627   0.7384   49.887   0.8473   52.542   0.7026 -2.655460 1.100708 
1 1 1    4    1   58 o   45.116   0.5692   20.064   0.5028   21.864   0.8115   18.942   0.6406   46.729   0.8683   43.502   0.7363 3.226173 1.138452 
1 1 1    4    1   59 o   76.013   0.5566   58.180   0.8328   55.943   1.2849   59.801   1.0935   74.736   0.8596   77.289   0.7074 -2.553345 1.113269 
1 1 1    4    1   60 o   33.481   0.5919   11.180   0.3764   11.393   0.6452   11.071   0.4634   33.711   0.9569   33.251   0.6968 0.4605980 1.183759 
1 1 1    4    1   61 o   22.253   0.7341   5.0366   0.3142   4.7111   0.5121   5.2330   0.3978   21.657   1.1822   22.848   0.8705 -1.191109 1.468168 
1 1 1    4    1   62 o   20.516   0.7334   4.3645   0.2882   3.6864   0.4587   4.8067   0.3704   19.142   1.1982   21.891   0.8459 -2.749163 1.466734 
1 1 1    4    1   63 o   23.503   0.6478   5.4881   0.3001   5.8909   0.4725   5.2158   0.3885   24.211   0.9759   22.795   0.8522 1.415846 1.295641 
1 1 1    4    1   64 o   12.066   1.0298   1.4603   0.2316   1.5222   0.4137   1.4321   0.2796   12.220   1.6926   11.912   1.1734 0.3080339 2.059532 
1 1 1    4    1   65 o   9.4395   1.2132   0.9560   0.2153   0.8176   0.3436   1.0456   0.2764   8.7313   2.0082   10.148   1.3617 -1.416373 2.426353 
1 1 1    4    1   66 o   20.850   0.4934   4.4896   0.1957   3.9493   0.3208   4.8098   0.2470   19.805   0.8099   21.895   0.5640 -2.089817 0.9868736 
1 1 1    4    1   67 o   5.1687   1.3107   0.1879   0.1749   0.4152   0.2878   0.0550   0.2202   6.3039   2.0202   4.0334   1.6705 2.270478 2.621446 
1 1 1    4    1   68 o   9.5362   0.8358   0.9030   0.1556   1.0553   0.2557   0.8135   0.1961   10.141   1.2606   8.9313   1.0978 1.209770 1.671640 
1 1 1    4    1   69 o   8.3387   0.9433   0.7450   0.1421   0.6895   0.2463   0.7727   0.1739   7.9748   1.6004   8.7027   0.9991 -0.7278333 1.886639 
1 1 1    4    1   70 o   3.7947   1.0944   0.0728   0.1325  -0.0524   0.2296   0.1352   0.1622   3.5910   1.5941   3.9983   1.4998 -0.4072752 2.188736 
1 1 1    4    1   71 o   6.9164   0.9307   0.5354   0.1172   0.4591   0.2027   0.5737   0.1437   6.3786   1.5923   7.4542   0.9639 -1.075574 1.861322 
1 1 1    4    1   72 o   6.4750   0.9006   0.4856   0.1075   0.3700   0.1808   0.5488   0.1336   5.6798   1.5492   7.2702   0.9190 -1.590375 1.801292 
1 1 1    4    1   73 o   9.8166   0.5083   1.0101   0.0947   0.9280   0.1576   1.0565   0.1185   9.4509   0.8337   10.182   0.5818 -0.7313423 1.016592 
1 1 1    4    1   74 o   20.269   0.2474   4.3524   0.0771   3.8139   0.1751   4.4819   0.0859   19.396   0.4512   21.141   0.2031 -1.744875 0.4948315 
1 1 1    4    1   75 o   6.7542   0.6284   0.5400   0.0705   0.3835   0.1264   0.6106   0.0849   5.7983   1.1300   7.7101   0.5503 -1.911742 1.256898 
1 1 1    4    1   76 o   4.3763   0.8122   0.2388   0.0669   0.1829   0.1458   0.2537   0.0752   3.8879   1.4285   4.8647   0.7734 -0.9768505 1.624430 
1 1 1    4    1   77 o   4.2599   0.7296   0.2112   0.0614   0.2306   0.0912   0.1950   0.0831   4.4348   1.0445   4.0849   1.0189 0.3499031 1.459163 
1 1 1    4    1   78 o   3.0624   0.8033   0.0981   0.0634   0.0878   0.1114   0.1031   0.0771   3.0730   1.2188   3.0518   1.0469 0.2118039E-01 1.606695 
1 1 1    4    1   79 o   6.6894   0.3561   0.4582   0.0369   0.4669   0.0858   0.4562   0.0409   6.6631   0.6438   6.7156   0.3048 -0.5249357E-01 0.7122701 
1 1 1    4    1   80 o   2.4499   0.6890   0.0469   0.0501   0.0149   0.0880   0.0622   0.0609   2.3764   1.0229   2.5234   0.9234 -0.1469429 1.378070 
1 1 1    4    1   81 o   2.8198   0.7016   0.0808   0.0456   0.0932   0.0861   0.0760   0.0537   2.9869   1.0981   2.6528   0.8737 0.3341451 1.403274 
1 1 1    4    1   82 o   2.2462   0.6628   0.0139   0.0528  -0.0415   0.0794   0.0579   0.0707   1.9408   0.8913   2.5516   0.9813 -0.6107253 1.325686 
1 1 1    4    1   83 o   2.5891   0.6971   0.0579   0.0479   0.0800   0.0823   0.0466   0.0589   2.8435   1.0678   2.3347   0.8963 0.5088205 1.394138 
1 1 1    4    2    0 o  310.577   1.5933  964.757   13.995  964.757   13.995  964.757   13.995  310.577   2.2533  310.577   2.2533 0.000000 0.000000 
1 1 1    4    2    1 f  355.753   1.8355  1263.40   13.017  1238.92   17.630  1292.73   19.299  351.972   2.5045  359.534   2.6840 -7.561951 3.670985 
1 1 1    4    2    2 o  303.981   1.5635  922.901   9.4951  948.367   13.818  900.117   13.070  307.949   2.2435  300.013   2.1782 7.935516 3.126946 
1 1 1    4    2    3 o  478.196   2.3640  2286.44   22.605  2263.75   31.591  2310.26   32.359  475.765   3.3200  480.627   3.3663 -4.862091 4.728079 
1 1 1    4    2    4 o  460.321   2.2795  2119.03   20.985  2130.18   29.847  2108.14   29.511  461.517   3.2336  459.125   3.2138 2.392731 4.559032 
1 1 1    4    2    5 o  887.233   4.3136  7871.64   76.521  7974.64  109.841  7774.52  106.662  892.868   6.1510  881.598   6.0493 11.26990 8.627270 
1 1 1    4    2    6 o  738.573   3.6021  5456.01   53.209  5448.67   75.144  5463.40   75.354  738.074   5.0905  739.071   5.0979 -0.9966431 7.204298 
1 1 1    4    2    7 o  735.141   3.5833  5404.95   52.680  5439.49   75.051  5371.40   73.963  737.455   5.0885  732.826   5.0464 4.628845 7.166568 
1 1 1    4    2    8 o  336.376   2.0988  1131.29   14.117  1119.49   19.715  1143.70   20.223  334.577   2.9462  338.176   2.9900 -3.599030 4.197642 
1 1 1    4    2    9 o  328.522   2.0717  1080.34   13.524  1070.35   20.264  1088.36   18.160  327.151   3.0971  329.894   2.7523 -2.743256 4.143358 
1 1 1    4    2   10 o  787.749   3.8367  6204.08   60.422  6115.49   84.033  6298.90   86.940  781.932   5.3734  793.567   5.4778 -11.63550 7.673326 
1 1 1    4    2   11 f  1298.56   6.2937 16871.86  163.444 16773.43  229.569 16973.04  232.753  1294.72   8.8656  1302.39   8.9356 -7.674805 12.58741 
1 1 1    4    2   12 o  366.440   1.9984  1344.08   14.511  1351.89   19.287  1333.90   22.029  367.669   2.6228  365.211   3.0159 2.457275 3.996836 
1 1 1    4    2   13 o  316.063   1.6568  999.182   10.464  1003.05   14.510  994.994   15.103  316.700   2.2908  315.426   2.3941 1.274658 3.313531 
1 1 1    4    2   14 o  369.953   1.9082  1368.10   14.092  1357.90   19.313  1379.71   20.610  368.480   2.6206  371.425   2.7744 -2.944794 3.816372 
1 1 1    4    2   15 o  224.236   1.3399  502.447   5.9900  497.895   8.1373  507.831   8.8499  223.129   1.8235  225.343   1.9637 -2.214325 2.679723 
1 1 1    4    2   16 o  323.615   1.9518  1044.82   12.510  1029.10   16.517  1065.97   19.158  320.771   2.5745  326.458   2.9343 -5.687714 3.903592 
1 1 1    4    2   17 o  486.350   2.6438  2365.91   25.713  2387.62   36.737  2345.05   36.001  488.536   3.7599  484.163   3.7178 4.372406 5.287639 
1 1 1    4    2   18 o  663.103   3.5595  4400.21   47.205  4383.18   66.453  4417.56   67.068  661.809   5.0206  664.397   5.0473 -2.588013 7.119060 
1 1 1    4    2   19 o  317.610   1.9110  1010.21   12.091  1023.68   16.446  994.377   17.837  319.919   2.5703  315.300   2.8285 4.618347 3.821943 
1 1 1    4    2   20 o  333.624   2.3661  1110.77   15.058  1122.14   25.526  1104.70   18.648  334.914   3.8108  332.333   2.8056 2.581055 4.732187 
1 1 1    4    2   21 o  448.490   2.4502  2011.93   21.976  2000.68   30.852  2023.51   31.311  447.219   3.4493  449.762   3.4809 -2.542480 4.900443 
1 1 1    4    2   22 o  579.524   3.1230  3359.96   36.196  3372.24   51.373  3347.85   51.008  580.575   4.4243  578.473   4.4088 2.102539 6.245965 
1 1 1    4    2   23 o  261.437   1.8408  683.676   9.6213  686.987   13.443  680.199   13.776  262.087   2.5646  260.788   2.6413 1.299072 3.681513 
1 1 1    4    2   24 o  325.537   2.1984  1059.52   14.306  1047.68   19.873  1072.24   20.611  323.652   3.0701  327.422   3.1475 -3.770477 4.396892 
1 1 1    4    2   25 o  797.250   4.6249  6360.97   73.632  6353.63  107.097  6367.54  101.399  796.798   6.7204  797.701   6.3557 -0.9032593 9.249810 
1 1 1    4    2   26 o  855.245   4.8067  7319.14   82.210  7270.73  115.304  7369.19  117.244  852.372   6.7637  858.118   6.8315 -5.745300 9.613367 
1 1 1    4    2   27 o  578.165   3.6786  3323.40   41.251  3260.99   52.071  3428.57   67.596  570.952   4.5600  585.378   5.7737 -14.42554 7.357238 
1 1 1    4    2   28 o  603.427   3.6223  3642.43   43.709  3613.22   61.178  3672.87   62.471  600.959   5.0900  605.896   5.1552 -4.936584 7.244649 
1 1 1    4    2   29 o  390.254   2.3326  1522.24   18.148  1510.02   24.655  1536.68   26.810  388.550   3.1728  391.957   3.4201 -3.407715 4.665103 
1 1 1    4    2   30 o  412.076   2.4417  1696.08   20.038  1672.73   27.032  1724.56   29.854  408.937   3.3052  415.214   3.5950 -6.276733 4.883454 
1 1 1    4    2   31 o  259.656   1.7975  674.667   9.2825  671.058   13.860  677.602   12.500  259.024   2.6754  260.288   2.4012 -1.264618 3.594930 
1 1 1    4    2   32 o  301.141   2.5975  917.902   14.689  875.642   25.335  939.300   18.028  295.839   4.2819  306.444   2.9415 -10.60522 5.194929 
1 1 1    4    2   33 o  590.375   3.2598  3480.44   38.320  3415.18   51.595  3560.71   57.226  584.231   4.4156  596.518   4.7967 -12.28784 6.519675 
1 1 1    4    2   34 o  126.613   1.3015  160.010   3.2635  158.118   4.3112  162.548   4.9945  125.739   1.7143  127.487   1.9588 -1.747459 2.603055 
1 1 1    4    2   35 o  408.049   2.2214  1665.46   18.126  1654.83   25.372  1676.54   25.904  406.720   3.1192  409.377   3.1639 -2.657227 4.442887 
1 1 1    4    2   36 o  373.118   2.1479  1392.76   16.029  1398.06   22.690  1387.47   22.646  373.828   3.0348  372.409   3.0405 1.419250 4.295891 
1 1 1    4    2   37 o  401.873   2.1351  1611.46   17.081  1659.21   25.571  1572.99   22.952  407.226   3.1397  396.521   2.8942 10.70520 4.270126 
1 1 1    4    2   38 o  111.945   1.0699  126.052   2.3452  121.710   3.6818  129.017   3.0421  110.312   1.6688  113.579   1.3392 -3.267197 2.139735 
1 1 1    4    2   39 o   77.019   1.1309   60.003   1.7062   63.054   2.2333   55.725   2.6444   79.400   1.4063   74.639   1.7715 4.760925 2.261844 
1 1 1    4    2   40 o   39.176   1.7544   14.975   1.3443   17.148   2.1921   13.665   1.7018   41.396   2.6478   36.956   2.3025 4.439663 3.508876 
1 1 1    4    2   41 o  175.053   0.9957  306.389   3.4841  309.979   5.0215  303.056   4.8380  176.041   1.4262  174.065   1.3897 1.976028 1.991343 
1 1 1    4    2   42 o  233.734   1.2079  546.033   5.6414  535.304   7.7818  557.918   8.1902  231.318   1.6821  236.150   1.7341 -4.832291 2.415879 
1 1 1    4    2   43 o   34.798   1.2867   12.056   0.8848   9.6637   1.2059   14.845   1.3023   31.076   1.9403   38.520   1.6904 -7.443340 2.573330 
1 1 1    4    2   44 o  159.853   0.9272  255.106   2.9484  260.490   4.4245  250.805   3.9543  161.365   1.3709  158.342   1.2487 3.022659 1.854367 
1 1 1    4    2   45 o  218.098   1.1198  475.829   4.8829  470.426   6.8043  481.565   7.0112  216.823   1.5691  219.373   1.5980 -2.549545 2.239568 
1 1 1    4    2   46 o  105.043   0.6876  110.273   1.4432  108.155   1.9923  112.612   2.0935  103.983   0.9580  106.104   0.9865 -2.120201 1.375108 
1 1 1    4    2   47 o  108.043   0.6792  116.676   1.4665  114.544   2.0275  119.016   2.1235  107.009   0.9474  109.077   0.9734 -2.068077 1.358322 
1 1 1    4    2   48 o   74.167   0.6915   55.093   1.0068   54.687   1.5799   55.371   1.3065   73.934   1.0684   74.400   0.8780 -0.4660568 1.382913 
1 1 1    4    2   49 o   84.809   0.6148   71.900   1.0424   69.352   1.4537   74.597   1.4954   83.264   0.8730   86.355   0.8658 -3.091545 1.229521 
1 1 1    4    2   50 o   18.101   1.6151   3.2030   0.5763   4.0775   0.8926   2.5780   0.7546   20.168   2.2129   16.034   2.3533 4.134230 3.230292 
1 1 1    4    2   51 o  157.271   0.8267  247.070   2.5954  254.759   3.8131  240.432   3.5427  159.544   1.1950  154.999   1.1428 4.545532 1.653484 
1 1 1    4    2   52 o   50.523   0.6314   25.611   0.6312   25.030   0.9599   26.054   0.8378   50.014   0.9596   51.032   0.8209 -1.017601 1.262827 
1 1 1    4    2   53 o   72.891   0.6053   52.642   0.8566   55.288   1.4054   51.078   1.0804   74.330   0.9454   71.453   0.7560 2.877510 1.210516 
1 1 1    4    2   54 o   47.154   0.5993   22.236   0.5586   22.344   0.8589   22.156   0.7354   47.251   0.9089   47.057   0.7814 0.1938858 1.198603 
1 1 1    4    2   55 o   38.760   0.6309   14.883   0.4810   15.861   0.7620   14.235   0.6201   39.806   0.9571   37.715   0.8221 2.091034 1.261709 
1 1 1    4    2   56 o   33.142   0.6739   11.125   0.4349   10.398   0.6871   11.610   0.5617   32.224   1.0662   34.059   0.8246 -1.835876 1.347839 
1 1 1    4    2   57 o   30.301   0.6973   9.3512   0.4094   8.5167   0.6500   9.9001   0.5272   29.155   1.1147   31.447   0.8382 -2.292021 1.394647 
1 1 1    4    2   58 o   67.049   0.4983   45.060   0.6577   44.623   1.0221   45.369   0.8593   66.765   0.7654   67.332   0.6381 -0.5667801 0.9965194 
1 1 1    4    2   59 o   22.634   0.8287   5.1561   0.3617   5.0713   0.5941   5.2061   0.4560   22.476   1.3216   22.791   1.0003 -0.3158627 1.657478 
1 1 1    4    2   60 o   69.358   0.5084   48.144   0.6890   48.320   1.0992   48.030   0.8842   69.452   0.7914   69.264   0.6383 0.1879959 1.016718 
1 1 1    4    2   61 o   12.973   1.3509   1.7150   0.3480   1.5478   0.5057   1.8654   0.4795   12.357   2.0464   13.589   1.7641 -1.232259 2.701826 
1 1 1    4    2   62 o   7.5327   1.6434   0.4806   0.2878   0.9553   0.4618   0.1791   0.3680   9.4717   2.4268   5.5937   2.2167 3.877985 3.286761 
1 1 1    4    2   63 o   39.432   0.4756   15.591   0.3539   15.574   0.6117   15.599   0.4339   39.400   0.7763   39.464   0.5497 -0.6363678E-01 0.9512305 
1 1 1    4    2   64 o   13.999   0.8731   2.0635   0.2293   1.7152   0.3794   2.2639   0.2878   13.000   1.4591   14.998   0.9594 -1.997852 1.746245 
1 1 1    4    2   65 o   8.8090   1.2734   0.8524   0.2135   0.6536   0.3423   0.9789   0.2731   7.8048   2.1330   9.8132   1.3917 -2.008393 2.546828 
1 1 1    4    2   66 f   22.340   0.4323   4.9973   0.1852   5.0589   0.3104   4.9633   0.2308   22.434   0.6917   22.246   0.5188 0.1876411 0.8646608 
1 1 1    4    2   67 o   5.0881   1.3338   0.2130   0.1775   0.2683   0.2822   0.1768   0.2283   5.4661   1.9898   4.7101   1.7768 0.7560339 2.667595 
1 1 1    4    2   68 o   21.011   0.3560   4.4186   0.1286   4.4636   0.2605   4.4041   0.1478   21.059   0.6185   20.964   0.3526 0.9524727E-01 0.7119482 
1 1 1    4    2   69 o   5.7820   1.1772   0.3675   0.1374   0.3154   0.2548   0.3889   0.1632   5.5597   1.9031   6.0043   1.3859 -0.4445653 2.354315 
1 1 1    4    2   70 o   16.656   0.4130   2.7971   0.0876   2.8067   0.2583   2.7959   0.0931   16.609   0.7776   16.702   0.2787 -0.9288788E-01 0.8260382 
1 1 1    4    2   71 o   6.8742   0.9930   0.5052   0.1223   0.5390   0.2302   0.4919   0.1444   6.8706   1.6858   6.8777   1.0499 -0.7075310E-02 1.985992 
1 1 1    4    2   72 o   7.5047   0.8017   0.6159   0.1019   0.5771   0.1952   0.6304   0.1195   7.1749   1.4105   7.8344   0.7625 -0.6594691 1.603434 
1 1 1    4    2   73 o   3.8035   0.9943   0.1389   0.0954   0.1373   0.1720   0.1396   0.1147   3.9304   1.5261   3.6767   1.2751 0.2537227 1.988693 
1 1 1    4    2   74 o   8.6335   0.8040   0.8919   0.1124   0.6589   0.2108   0.9843   0.1328   7.5011   1.4573   9.7658   0.6799 -2.264674 1.608077 
1 1 1    4    2   75 o   4.5678   0.9970   0.2514   0.0963   0.2541   0.1729   0.2501   0.1159   4.5347   1.5664   4.6008   1.2338 -0.6601763E-01 1.993959 
1 1 1    4    2   76 o   6.2438   0.6854   0.4139   0.0814   0.5097   0.1435   0.3684   0.0989   6.6746   1.0750   5.8130   0.8505 0.8615637 1.370728 
1 1 1    4    2   77 o   11.881   0.2540   1.4384   0.0532   1.4253   0.1031   1.4432   0.0621   11.799   0.4367   11.963   0.2596 -0.1644058 0.5080396 
1 1 1    4    2   78 o   2.5334   0.7625   0.0289   0.0653   0.0182   0.1120   0.0344   0.0804   2.6282   1.1427   2.4386   1.0098 0.1895828 1.524994 
1 1 1    4    2   79 o   6.0859   0.3853   0.3747   0.0303   0.3965   0.0882   0.3718   0.0323   6.1013   0.7231   6.0705   0.2662 0.3080511E-01 0.7705507 
1 1 1    4    2   80 o   1.9639   0.6156  -0.0152   0.0494  -0.0559   0.0752   0.0155   0.0654   1.8079   0.8445   2.1200   0.8958 -0.3120844 1.231155 
1 1 1    4    2   81 o   3.3097   0.6980   0.1298   0.0520   0.0794   0.0830   0.1623   0.0667   2.8419   1.0713   3.7775   0.8949 -0.9356062 1.395942 
1 1 1    4    2   82 o   4.0538   0.5818   0.2069   0.0418   0.1225   0.0769   0.2421   0.0497   3.2658   1.0441   4.8419   0.5135 -1.576072 1.163520 
1 1 1    4    2   83 o   2.2007   0.6070   0.0338   0.0413  -0.0184   0.0682   0.0641   0.0519   1.9135   0.8581   2.4879   0.8586 -0.5743748 1.213932 
1 1 1    4    3    0 o  770.319   3.7587  5935.46   81.886  5935.46   81.886  5935.46   81.886  770.319   5.3156  770.319   5.3156 0.000000 0.000000 
1 1 1    4    3    1 o  306.069   1.7875  937.111   10.933  944.108   15.187  929.583   15.752  307.256   2.4714  304.882   2.5833 2.373474 3.575094 
1 1 1    4    3    2 o   54.213   1.5206   29.763   1.6280   25.866   2.3887   33.143   2.2246   50.858   2.3485   57.569   1.9322 -6.711449 3.041130 
1 1 1    4    3    3 o  1019.51   4.9514 10397.88  100.957 10359.27  142.160 10437.17  143.398  1017.60   6.9850  1021.42   7.0196 -3.816833 9.902780 
1 1 1    4    3    4 o  128.144   1.0283  164.272   2.6324  165.523   3.6444  162.907   3.8064  128.655   1.4163  127.634   1.4911 1.020699 2.056582 
1 1 1    4    3    5 o  447.919   2.3392  2008.39   20.917  2041.50   28.865  1971.78   30.354  451.811   3.1943  444.027   3.4181 7.784576 4.678363 
1 1 1    4    3    6 o  811.187   3.9520  6581.61   64.115  6607.04   91.076  6556.63   90.273  812.740   5.6030  809.635   5.5750 3.105347 7.904031 
1 1 1    4    3    7 o  1037.05   5.0373 10757.44  104.467 10843.42  149.111 10674.54  146.404  1041.12   7.1611  1032.98   7.0865 8.135010 10.07469 
1 1 1    4    3    8 o  432.772   2.3718  1872.44   20.523  1849.07   28.603  1897.24   29.463  429.991   3.3260  435.554   3.3822 -5.563873 4.743588 
1 1 1    4    3    9 o  145.045   1.0889  210.417   3.1529  210.928   4.3310  209.840   4.5988  145.232   1.4911  144.857   1.5873 0.3751984 2.177832 
1 1 1    4    3   10 o  300.075   1.5629  900.429   9.3792  905.166   13.351  895.813   13.179  300.854   2.2188  299.296   2.2017 1.558258 3.125802 
1 1 1    4    3   11 o  444.973   2.2166  1980.06   19.725  1968.90   27.726  1991.50   28.069  443.704   3.1244  446.243   3.1450 -2.538635 4.433182 
1 1 1    4    3   12 o  323.319   2.1175  1043.18   13.623  1067.23   20.420  1023.88   18.287  326.669   3.1255  319.968   2.8577 6.700500 4.234957 
1 1 1    4    3   13 o  251.739   1.3601  632.708   6.8392  653.674   9.9801  614.144   9.3910  255.664   1.9518  247.814   1.8948 7.850571 2.720240 
1 1 1    4    3   14 f  507.466   2.5094  2575.75   25.468  2580.59   36.102  2570.96   35.933  507.940   3.5538  506.992   3.5438 0.9482727 5.018740 
1 1 1    4    3   15 o  790.187   3.9447  6245.83   62.241  6205.50   85.501  6291.30   90.782  787.489   5.4287  792.885   5.7248 -5.395874 7.889476 
1 1 1    4    3   16 o  148.281   1.4711  218.727   4.2627  214.556   5.4493  225.305   6.8427  146.470   1.8602  150.091   2.2795 -3.620529 2.942201 
1 1 1    4    3   17 o  375.832   1.9447  1412.87   14.605  1414.23   20.234  1411.39   21.101  376.023   2.6906  375.641   2.8087 0.3819580 3.889472 
1 1 1    4    3   18 o  104.701   1.4405  109.536   3.0139  107.346   4.1613  111.952   4.3712  103.602   2.0083  105.801   2.0658 -2.199020 2.881074 
1 1 1    4    3   19 o  461.312   2.6767  2131.15   24.586  2105.14   36.416  2152.93   33.329  458.714   3.9694  463.911   3.5922 -5.197174 5.353458 
1 1 1    4    3   20 o  236.408   1.5950  559.607   7.4499  554.784   11.437  563.161   9.8186  235.520   2.4281  237.296   2.0688 -1.776657 3.189949 
1 1 1    4    3   21 o  152.602   1.6165  233.244   4.9191  237.766   6.7420  228.096   7.1932  154.188   2.1863  151.018   2.3816 3.169968 3.232928 
1 1 1    4    3   22 f  152.609   1.2339  232.653   3.7606  228.408   5.1606  237.460   5.4914  151.127   1.7074  154.092   1.7819 -2.965332 2.467811 
1 1 1    4    3   23 o  124.979   1.5254  156.219   3.7922  156.280   5.1044  156.145   5.6651  125.007   2.0417  124.952   2.2669 0.5551910E-01 3.050793 
1 1 1    4    3   24 o  324.147   2.2201  1051.39   14.257  1054.54   18.926  1047.24   21.679  324.714   2.9143  323.580   3.3499 1.133606 4.440145 
1 1 1    4    3   25 o  1029.93   6.1322 10619.22  126.298 10540.71  176.943 10700.77  180.329  1026.06   8.6225  1033.81   8.7216 -7.746460 12.26432 
1 1 1    4    3   26 o  118.502   1.5240  140.176   3.6052  144.475   5.2941  136.458   4.9231  120.193   2.2023  116.811   2.1073 3.381844 3.048094 
1 1 1    4    3   27 o  1011.21   6.5049 10232.41  130.031 10188.76  171.167 10291.98  199.953  1008.77   8.4839  1013.65   9.8631 -4.876709 13.00987 
1 1 1    4    3   28 o  228.083   1.6827  519.633   7.6679  506.995   10.561  533.722   11.151  225.154   2.3454  231.011   2.4135 -5.857697 3.365350 
1 1 1    4    3   29 o  190.956   1.6462  364.372   6.2835  355.520   8.7129  373.965   9.0703  188.541   2.3106  193.370   2.3453 -4.828751 3.292321 
1 1 1    4    3   30 o  335.666   2.1038  1126.48   14.116  1112.44   19.607  1141.58   20.340  333.497   2.9396  337.835   3.0103 -4.337921 4.207511 
1 1 1    4    3   31 o  532.231   3.2149  2832.31   34.199  2784.08   47.359  2884.87   49.437  527.503   4.4890  536.959   4.6034 -9.456177 6.429792 
1 1 1    4    3   32 o  203.838   1.5769  414.214   6.4059  400.673   8.6439  430.712   9.5409  200.155   2.1593  207.521   2.2988 -7.365646 3.153882 
1 1 1    4    3   33 o  294.079   1.8884  865.154   11.050  863.595   16.475  866.429   14.898  293.835   2.8035  294.323   2.5309 -0.4880676 3.776863 
1 1 1    4    3   34 o  224.697   1.4051  505.424   6.2971  511.583   8.6200  498.376   9.2212  226.168   1.9057  223.227   2.0654 2.940948 2.810270 
1 1 1    4    3   35 o  324.167   1.7687  1050.79   11.440  1046.39   15.641  1055.84   16.777  323.441   2.4179  324.893   2.5820 -1.451965 3.537330 
1 1 1    4    3   36 o  441.230   2.3439  1943.01   20.585  1900.54   27.654  1995.79   30.828  435.845   3.1724  446.614   3.4513 -10.76901 4.687810 
1 1 1    4    3   37 f  304.356   1.6632  925.342   10.085  912.636   13.631  940.707   14.990  302.055   2.2564  306.657   2.4441 -4.602386 3.326380 
1 1 1    4    3   38 o  329.559   1.7448  1087.86   11.468  1104.98   15.713  1068.35   16.777  332.343   2.3640  326.776   2.5670 5.567841 3.489688 
1 1 1    4    3   39 o  235.938   1.6500  560.024   7.4595  546.111   12.407  567.900   9.3351  233.612   2.6555  238.263   1.9590 -4.651016 3.299929 
1 1 1    4    3   40 o  294.273   1.5221  865.701   8.9354  857.021   12.182  875.812   13.147  292.682   2.0810  295.864   2.2217 -3.181854 3.044153 
1 1 1    4    3   41 o  255.966   1.3109  655.475   6.7107  655.464   9.4611  655.486   9.5200  255.964   1.8481  255.968   1.8596 -0.3753662E-02 2.621772 
1 1 1    4    3   42 o  124.646   1.0876  158.301   2.4616  148.494   4.4923  162.510   2.9427  121.826   1.8437  127.466   1.1543 -5.640060 2.175262 
1 1 1    4    3   43 o  151.672   0.8644  230.072   2.6218  233.159   3.7357  227.076   3.6804  152.675   1.2234  150.670   1.2213 2.004745 1.728701 
1 1 1    4    3   44 o   67.754   0.7926   45.839   1.0705   46.880   1.5862   44.968   1.4508   68.459   1.1585   67.049   1.0819 1.409752 1.585134 
1 1 1    4    3   45 o  115.509   0.7674  133.436   1.7727  135.366   2.5315  131.580   2.4831  116.328   1.0881  114.690   1.0825 1.638344 1.534854 
1 1 1    4    3   46 o   46.703   0.8226   21.674   0.7632   23.041   1.1606   20.633   1.0132   47.990   1.2092   45.415   1.1155 2.575623 1.645102 
1 1 1    4    3   47 o  100.371   0.8093  100.967   1.6186  103.082   2.2101   98.521   2.3771  101.508   1.0886   99.233   1.1977 2.275269 1.618521 
1 1 1    4    3   48 o   56.116   0.6453   31.486   0.7240   30.436   1.0128   32.583   1.0353   55.160   0.9181   57.072   0.9070 -1.912121 1.290589 
1 1 1    4    3   49 o   70.937   0.5977   50.332   0.8479   49.601   1.1924   51.079   1.2059   70.416   0.8467   71.458   0.8438 -1.041908 1.195337 
1 1 1    4    3   50 o   60.534   0.5835   36.547   0.7053   38.730   1.0330   34.640   0.9654   62.223   0.8301   58.845   0.8203 3.377598 1.167015 
1 1 1    4    3   51 o   79.503   0.5757   63.249   0.9152   64.953   1.2924   61.536   1.2961   80.577   0.8020   78.429   0.8263 2.148544 1.151477 
1 1 1    4    3   52 o   98.469   0.6241   97.019   1.2289   98.520   1.7383   95.519   1.7377   99.231   0.8759   97.707   0.8892 1.523773 1.248146 
1 1 1    4    3   53 o  116.657   0.6721  135.549   1.5593  141.949   2.3543  130.548   2.0812  119.095   0.9884  114.219   0.9111 4.875946 1.344257 
1 1 1    4    3   54 o   92.793   0.5924   85.960   1.0970   89.138   1.6152   83.239   1.4947   94.380   0.8557   91.206   0.8194 3.173973 1.184731 
1 1 1    4    3   55 o   59.250   0.5106   35.180   0.6041   33.554   0.8643   36.733   0.8448   57.908   0.7462   60.591   0.6971 -2.683830 1.021187 
1 1 1    4    3   56 f   71.975   0.5155   51.794   0.7416   53.076   1.0724   50.618   1.0267   72.828   0.7363   71.122   0.7218 1.705429 1.031081 
1 1 1    4    3   57 o   95.332   0.5608   90.980   1.0687   90.795   1.5345   91.154   1.4892   95.237   0.8056   95.428   0.7803 -0.1909256 1.121562 
1 1 1    4    3   58 o   23.840   0.8780   5.8110   0.3738   5.4495   0.7008   5.9549   0.4420   23.296   1.5041   24.384   0.9063 -1.088449 1.756004 
1 1 1    4    3   59 o   35.465   0.5453   12.779   0.3668   12.000   0.6173   13.204   0.4560   34.609   0.8918   36.321   0.6278 -1.711678 1.090566 
1 1 1    4    3   60 o   16.580   0.9264   2.9406   0.2859   2.1715   0.4605   3.4232   0.3648   14.684   1.5680   18.476   0.9871 -3.792331 1.852836 
1 1 1    4    3   61 o   9.8750   1.4880   1.0322   0.2850   0.9219   0.4121   1.1333   0.3946   9.3380   2.2334   10.412   1.9667 -1.074184 2.975902 
1 1 1    4    3   62 o   25.938   0.4852   6.8868   0.2461   5.8296   0.3705   7.7212   0.3292   24.112   0.7684   27.764   0.5928 -3.652777 0.9704967 
1 1 1    4    3   63 o   11.805   0.8982   1.4382   0.2029   1.2875   0.3299   1.5300   0.2573   11.279   1.4622   12.331   1.0434 -1.052324 1.796351 
1 1 1    4    3   64 o   9.8374   1.0901   1.0022   0.2079   0.8679   0.2937   1.1372   0.2944   9.0852   1.6795   10.590   1.3900 -1.504301 2.180121 
1 1 1    4    3   65 o   7.6893   1.3515   0.5960   0.1813   0.6940   0.3833   0.5678   0.2058   8.0332   2.2796   7.3453   1.4524 0.6878815 2.702931 
1 1 1    4    3   66 o   34.494   0.3241   12.132   0.1779   11.589   0.3958   12.269   0.1992   33.977   0.5824   35.011   0.2845 -1.034443 0.6481878 
1 1 1    4    3   67 o   9.3684   1.0291   0.8784   0.1854   0.9977   0.3157   0.8156   0.2291   9.8098   1.6091   8.9271   1.2833 0.8827343 2.058230 
1 1 1    4    3   68 o   30.488   0.3315   9.3929   0.1937   9.1135   0.3215   9.5520   0.2426   30.113   0.5339   30.864   0.3930 -0.7514610 0.6629439 
1 1 1    4    3   69 o   11.083   0.7436   1.3074   0.1519   1.1191   0.2617   1.4031   0.1866   10.400   1.2581   11.765   0.7931 -1.364409 1.487260 
1 1 1    4    3   70 o   15.315   0.5109   2.3872   0.1416   2.3708   0.2632   2.3938   0.1679   15.227   0.8642   15.403   0.5452 -0.1758680 1.021796 
1 1 1    4    3   71 o   12.392   0.5433   1.6169   0.1241   1.4410   0.2166   1.7029   0.1514   11.818   0.9164   12.966   0.5840 -1.148075 1.086684 
1 1 1    4    3   72 o   8.3364   0.7184   0.7246   0.1136   0.7456   0.1948   0.7138   0.1399   8.3651   1.1644   8.3077   0.8420 0.5732632E-01 1.436884 
1 1 1    4    3   73 o   12.066   0.4397   1.5237   0.0977   1.3963   0.1722   1.5842   0.1187   11.629   0.7403   12.503   0.4745 -0.8742905 0.8793566 
1 1 1    4    3   74 o   21.075   0.1989   4.6266   0.0752   4.0963   0.1376   4.8521   0.0898   20.155   0.3414   21.995   0.2040 -1.839840 0.3977283 
1 1 1    4    3   75 o   6.3827   0.7169   0.4790   0.0772   0.3909   0.1425   0.5155   0.0918   5.7296   1.2767   7.0357   0.6522 -1.306115 1.433700 
1 1 1    4    3   76 o   6.0253   0.7271   0.4630   0.0715   0.3132   0.1344   0.5222   0.0845   4.9805   1.3257   7.0702   0.5976 -2.089763 1.454203 
1 1 1    4    3   77 o   3.6464   0.8532   0.1609   0.0708   0.1278   0.1323   0.1742   0.0838   3.4493   1.3388   3.8435   1.0579 -0.3941700 1.706311 
1 1 1    4    3   78 o   2.6505   0.7767   0.0430   0.0605   0.0636   0.1190   0.0358   0.0703   2.9557   1.2263   2.3453   0.9535 0.6103783 1.553325 
1 1 1    4    3   79 o   3.4266   0.7245   0.1371   0.0521   0.1251   0.0918   0.1429   0.0633   3.3111   1.1414   3.5420   0.8927 -0.2308714 1.449021 
1 1 1    4    3   80 o   2.4160   0.6999   0.0384   0.0516   0.0255   0.0919   0.0443   0.0624   2.4869   1.0571   2.3451   0.9177 0.1418805 1.399866 
1 1 1    4    3   81 o   2.4278   0.7190   0.0219   0.0592   0.0631   0.0896  -0.0099   0.0788   2.7449   1.0919   2.1107   0.9357 0.6341331 1.437984 
1 1 1    4    3   82 o   2.2202   0.6610   0.0140   0.0520  -0.0306   0.0785   0.0488   0.0694   1.9865   0.9032   2.4540   0.9655 -0.4674941 1.322069 
1 1 1    4    4    0 o  345.708   2.4936  1195.57   24.377  1195.57   24.377  1195.57   24.377  345.708   3.5264  345.708   3.5264 0.000000 0.000000 
1 1 1    4    4    1 o  814.260   3.9719  6631.68   64.682  6612.67   91.151  6650.96   91.801  813.085   5.6053  815.435   5.6289 -2.349976 7.943803 
1 1 1    4    4    2 o  146.789   1.2783  214.616   3.6831  211.111   4.7526  219.885   5.8277  145.295   1.6355  148.283   1.9650 -2.987885 2.556610 
1 1 1    4    4    3 o  283.627   1.6555  804.369   9.3900  797.555   13.164  811.428   13.398  282.404   2.3306  284.850   2.3518 -2.445526 3.311045 
1 1 1    4    4    4 o  594.453   2.9260  3533.39   34.781  3571.53   49.798  3497.06   48.598  597.584   4.1666  591.322   4.1093 6.262817 5.852085 
1 1 1    4    4    5 o  1158.39   5.6224 13424.82  130.258 13408.04  183.981 13441.67  184.444  1157.66   7.9463  1159.11   7.9563 -1.450195 11.24479 
1 1 1    4    4    6 o  514.118   2.8717  2643.70   29.492  2639.44   42.750  2647.57   40.739  513.721   4.1608  514.515   3.9590 -0.7940063 5.743315 
1 1 1    4    4    7 o  1329.72   6.4465 17687.96  171.397 17891.93  245.680 17494.55  239.231  1337.18   9.1865  1322.26   9.0463 14.91968 12.89290 
1 1 1    4    4    8 o  1644.84   7.9706 27074.35  262.139 27387.96  375.813 26777.17  365.829  1654.10   11.360  1635.58   11.183 18.52319 15.94117 
1 1 1    4    4    9 o  574.988   2.8363  3303.78   32.592  3240.06   45.054  3373.73   47.204  569.178   3.9578  580.798   4.0638 -11.62006 5.672599 
1 1 1    4    4   10 o  264.421   1.5690  699.551   8.2697  695.068   12.187  703.377   11.258  263.635   2.3114  265.207   2.1225 -1.572083 3.138092 
1 1 1    4    4   11 o  144.188   1.5277  207.628   4.3895  204.697   5.9401  211.155   6.5151  143.069   2.0759  145.308   2.2418 -2.238815 3.055390 
1 1 1    4    4   12 o  277.731   1.5463  771.337   8.5885  765.729   12.072  777.084   12.222  276.709   2.1813  278.753   2.1922 -2.044006 3.092537 
1 1 1    4    4   13 o  628.750   3.0868  3954.50   38.816  3941.56   54.689  3967.64   55.101  627.714   4.3562  629.787   4.3746 -2.072876 6.173651 
1 1 1    4    4   14 o  479.500   2.3854  2299.76   22.876  2305.21   32.442  2294.38   32.263  480.064   3.3789  478.935   3.3682 1.128662 4.770877 
1 1 1    4    4   15 o  715.032   3.4981  5115.65   50.022  5148.59   71.274  5083.68   70.220  717.299   4.9682  712.766   4.9259 4.532104 6.996262 
1 1 1    4    4   16 o  590.782   2.9066  3491.97   34.343  3491.77   48.561  3492.16   48.576  590.766   4.1100  590.799   4.1110 -0.3283691E-01 5.813116 
1 1 1    4    4   17 o  351.216   1.9453  1235.13   13.543  1223.70   20.522  1243.94   18.025  349.770   2.9337  352.662   2.5555 -2.891815 3.890665 
1 1 1    4    4   18 o  298.634   1.7197  892.897   10.238  879.998   15.038  904.041   13.978  296.620   2.5348  300.649   2.3246 -4.029297 3.439331 
1 1 1    4    4   19 o  190.570   1.2210  362.983   4.6368  360.710   6.2867  365.695   6.8664  189.916   1.6551  191.223   1.7954 -1.306564 2.441903 
1 1 1    4    4   20 o   73.997   1.9272   53.398   2.5674   57.903   4.9265   51.718   3.0082   76.084   3.2376   71.911   2.0916 4.173035 3.854442 
1 1 1    4    4   21 f  361.563   2.0398  1301.96   14.568  1273.27   19.062  1342.24   22.590  356.800   2.6712  366.326   3.0834 -9.526276 4.079550 
1 1 1    4    4   22 o  250.127   1.6457  624.789   8.0498  621.376   10.337  630.047   12.831  249.263   2.0736  250.991   2.5560 -1.727570 3.291339 
1 1 1    4    4   23 o  587.108   3.9430  3446.74   46.117  3425.29   62.417  3472.53   68.437  585.112   5.3337  589.104   5.8086 -3.992493 7.885977 
1 1 1    4    4   24 o  723.528   4.6907  5223.71   66.842  5154.33   86.970  5323.85  104.477  717.719   6.0588  729.337   7.1624 -11.61865 9.381333 
1 1 1    4    4   25 o  556.034   3.9282  3099.95   43.304  3040.93   65.382  3146.07   57.799  551.291   5.9299  560.779   5.1535 -9.487915 7.856350 
1 1 1    4    4   26 o  483.918   3.0848  2350.59   29.520  2286.25   44.932  2399.45   39.157  478.060   4.6994  489.777   3.9974 -11.71671 6.169591 
1 1 1    4    4   27 o  229.348   1.6413  523.202   7.4615  505.796   9.8431  546.717   11.441  224.889   2.1884  233.807   2.4466 -8.917892 3.282526 
1 1 1    4    4   28 o  241.468   2.3417  582.834   11.284  577.814   15.425  588.613   16.551  240.352   3.2089  242.585   3.4115 -2.232330 4.683468 
1 1 1    4    4   29 o  165.530   1.8584  276.767   5.8350  265.337   9.8759  282.897   7.2323  162.874   3.0317  168.186   2.1501 -5.312088 3.716765 
1 1 1    4    4   30 o   63.306   1.8527   40.123   2.3018   40.284   2.9836   39.884   3.6177   63.466   2.3506   63.147   2.8645 0.3180962 3.705497 
1 1 1    4    4   31 o  396.527   2.2460  1571.71   17.764  1558.89   24.197  1586.69   26.162  394.778   3.0646  398.275   3.2844 -3.496796 4.492065 
1 1 1    4    4   32 o  283.976   1.7303  806.596   9.8264  809.930   13.827  803.195   13.967  284.569   2.4295  283.382   2.4644 1.186432 3.460576 
1 1 1    4    4   33 o  495.405   2.8276  2455.21   28.012  2439.18   39.231  2471.89   40.010  493.757   3.9727  497.053   4.0248 -3.296356 5.655148 
1 1 1    4    4   34 o  258.500   1.6604  668.563   8.5804  660.174   12.269  676.594   12.004  256.911   2.3878  260.089   2.3078 -3.177307 3.320708 
1 1 1    4    4   35 o  197.248   1.6546  387.904   6.3435  394.461   10.303  383.901   8.0501  198.581   2.5943  195.916   2.0545 2.665344 3.309250 
1 1 1    4    4   36 o  311.686   1.7984  971.976   11.209  959.884   15.940  983.804   15.764  309.767   2.5729  313.606   2.5134 -3.838257 3.596780 
1 1 1    4    4   37 o  502.277   2.7105  2522.65   27.202  2472.38   37.500  2578.47   39.518  497.009   3.7725  507.545   3.8930 -10.53629 5.421026 
1 1 1    4    4   38 o  363.826   2.0022  1324.56   14.568  1323.35   20.474  1325.80   20.733  363.659   2.8151  363.993   2.8479 -0.3339539 4.004425 
1 1 1    4    4   39 o  185.385   1.1721  343.691   4.3449  354.041   6.1919  333.651   6.0983  188.135   1.6456  182.636   1.6695 5.498596 2.344211 
1 1 1    4    4   40 o  222.186   1.3060  493.309   5.7955  483.904   7.9619  503.909   8.4523  219.938   1.8100  224.435   1.8830 -4.496902 2.611900 
1 1 1    4    4   41 o  175.943   1.1020  309.416   3.8735  304.768   5.3349  314.599   5.6331  174.548   1.5282  177.338   1.5882 -2.790558 2.204064 
1 1 1    4    4   42 f   67.499   1.0475   45.430   1.4111   47.791   2.0799   43.417   1.9208   69.118   1.5046   65.880   1.4578 3.238304 2.094950 
1 1 1    4    4   43 o  129.048   0.9439  166.587   2.4360  166.256   3.4170  166.929   3.4737  128.918   1.3253  129.179   1.3445 -0.2603149 1.887892 
1 1 1    4    4   44 o   95.457   0.8363   91.158   1.5965   90.354   2.2635   91.954   2.2522   95.038   1.1909   95.877   1.1745 -0.8385391 1.672607 
1 1 1    4    4   45 o  252.307   1.4770  637.363   7.4530  635.091   10.516  639.657   10.565  251.855   2.0877  252.758   2.0899 -0.9035339 2.953960 
1 1 1    4    4   46 f   87.772   0.7819   77.421   1.3417   75.367   2.1208   78.791   1.7326   86.794   1.2217   88.751   0.9761 -1.957016 1.563757 
1 1 1    4    4   47 o   83.138   0.7566   69.695   1.2325   66.283   1.9227   72.075   1.6058   81.393   1.1811   84.883   0.9459 -3.489792 1.513179 
1 1 1    4    4   48 o   87.903   0.7156   77.432   1.2521   75.918   1.8546   78.700   1.6972   87.110   1.0645   88.696   0.9568 -1.585464 1.431276 
1 1 1    4    4   49 o   74.674   0.7272   55.904   1.0530   55.321   1.7092   56.261   1.3368   74.355   1.1494   74.993   0.8913 -0.6381989 1.454452 
1 1 1    4    4   50 o   59.208   0.6984   35.616   0.8040   32.574   1.2667   37.668   1.0405   57.054   1.1101   61.362   0.8478 -4.307724 1.396846 
1 1 1    4    4   51 o   31.418   0.8877   9.9751   0.5102   9.6460   0.9267   10.118   0.6111   31.036   1.4929   31.800   0.9609 -0.7638645 1.775371 
1 1 1    4    4   52 o   61.020   0.6128   37.249   0.7305   37.283   1.1658   37.227   0.9374   61.039   0.9550   61.001   0.7683 0.3815842E-01 1.225676 
1 1 1    4    4   53 o   51.899   0.6963   26.843   0.7134   27.650   1.1085   26.273   0.9322   52.558   1.0545   51.239   0.9097 1.319382 1.392638 
1 1 1    4    4   54 o   46.606   0.6883   21.559   0.6332   22.835   0.9900   20.675   0.8236   47.760   1.0364   45.451   0.9060 2.308998 1.376622 
1 1 1    4    4   55 o   70.196   0.5297   49.302   0.7407   49.259   1.0041   49.354   1.0972   70.164   0.7155   70.227   0.7811 -0.6301117E-01 1.059330 
1 1 1    4    4   56 o   71.370   0.5421   50.775   0.7705   53.088   1.1531   48.910   1.0356   72.830   0.7917   69.909   0.7406 2.920700 1.084110 
1 1 1    4    4   57 o   16.325   1.3807   2.7678   0.4264   2.3948   0.7032   2.9847   0.5362   15.409   2.2820   17.242   1.5550 -1.833081 2.761402 
1 1 1    4    4   58 o   25.446   0.8116   6.5410   0.4022   6.2649   0.6396   6.7218   0.5173   24.990   1.2796   25.901   0.9987 -0.9112492 1.623194 
1 1 1    4    4   59 o   18.576   1.0304   3.5825   0.3632   3.0755   0.5938   3.8855   0.4590   17.474   1.6990   19.678   1.1663 -2.203987 2.060787 
1 1 1    4    4   60 o   43.354   0.4956   18.889   0.4197   18.509   0.6662   19.139   0.5405   42.984   0.7749   43.723   0.6181 -0.7395706 0.9912012 
1 1 1    4    4   61 o   38.792   0.4863   15.124   0.3715   14.783   0.5748   15.369   0.4869   38.409   0.7483   39.175   0.6214 -0.7660866 0.9726912 
1 1 1    4    4   62 o   34.936   0.4896   12.440   0.3311   11.352   0.5273   13.147   0.4253   33.643   0.7837   36.229   0.5870 -2.586033 0.9792109 
1 1 1    4    4   63 o   21.086   0.6747   4.3875   0.2806   4.9629   0.4438   4.0043   0.3622   22.211   0.9990   19.962   0.9071 2.249729 1.349435 
1 1 1    4    4   64 o   14.373   0.9275   2.1408   0.2470   1.9608   0.4312   2.2288   0.3014   13.876   1.5537   14.871   1.0135 -0.9954004 1.854981 
1 1 1    4    4   65 o   16.818   0.7243   2.8611   0.2389   2.8298   0.3756   2.8824   0.3096   16.725   1.1229   16.912   0.9152 -0.1875973 1.448660 
1 1 1    4    4   66 o   17.602   0.5747   3.0112   0.1944   3.5218   0.3337   2.7491   0.2391   18.676   0.8933   16.528   0.7233 2.148088 1.149449 
1 1 1    4    4   67 o   37.272   0.3351   13.938   0.2483   13.939   0.3721   13.937   0.3333   37.267   0.4993   37.278   0.4470 -0.1077271E-01 0.6701546 
1 1 1    4    4   68 o   4.1668   1.2381   0.0202   0.1670   0.1531   0.2887  -0.0466   0.2047   4.8907   1.9551   3.4429   1.5196 1.447825 2.476237 
1 1 1    4    4   69 o   5.7630   1.2535   0.3488   0.1505   0.3938   0.2681   0.3280   0.1819   6.0320   1.9513   5.4940   1.5740 0.5379715 2.506993 
1 1 1    4    4   70 o   7.3557   1.0288   0.6267   0.1380   0.4732   0.2376   0.7050   0.1696   6.4511   1.7832   8.2603   1.0266 -1.809171 2.057633 
1 1 1    4    4   71 o   12.756   0.5256   1.7270   0.1191   1.5175   0.2203   1.8134   0.1415   12.121   0.9088   13.392   0.5283 -1.271037 1.051222 
1 1 1    4    4   72 o   4.9058   1.0771   0.2640   0.1109   0.3004   0.1975   0.2473   0.1341   5.1208   1.6753   4.6907   1.3540 0.4300723 2.154111 
1 1 1    4    4   73 o   2.8480   0.9048  -0.0306   0.1034  -0.1215   0.1891   0.0082   0.1235   2.8932   1.3465   2.8028   1.2090 0.9040880E-01 1.809687 
1 1 1    4    4   74 o   4.6636   0.9661   0.2590   0.0935   0.2297   0.1666   0.2725   0.1130   4.4430   1.5372   4.8841   1.1705 -0.4410958 1.932116 
1 1 1    4    4   75 o   5.1576   0.8664   0.3109   0.0840   0.3338   0.1472   0.2997   0.1023   5.1843   1.3907   5.1308   1.0337 0.5343056E-01 1.732765 
1 1 1    4    4   76 o   2.4708   0.7999  -0.0335   0.0822  -0.0239   0.1493  -0.0376   0.0984   2.7442   1.2471   2.1974   1.0022 0.5468028 1.599891 
1 1 1    4    4   77 o   3.1818   0.8589   0.1031   0.0736   0.1112   0.1240   0.0988   0.0915   3.3011   1.2930   3.0624   1.1310 0.2386177 1.717864 
1 1 1    4    4   78 o   2.3813   0.7085   0.0263   0.0574  -0.0596   0.1125   0.0564   0.0667   2.2566   1.0458   2.5060   0.9561 -0.2493947 1.416995 
1 1 1    4    4   79 o   2.2781   0.6616   0.0233   0.0491  -0.0050   0.0657   0.0589   0.0737   1.9704   0.8661   2.5858   1.0004 -0.6154428 1.323180 
1 1 1    4    4   80 o   2.2818   0.6846   0.0204   0.0531   0.0022   0.0896   0.0302   0.0658   2.3135   1.0139   2.2500   0.9202 0.6350183E-01 1.369246 
1 1 1    4    4   81 o   2.9048   0.7286   0.0899   0.0541   0.0611   0.0823   0.1117   0.0717   2.6724   1.0516   3.1372   1.0088 -0.4647646 1.457196 
1 1 1    4    4   82 o   2.1285   0.6503   0.0033   0.0492   0.0259   0.0806  -0.0101   0.0622   2.3746   0.9984   1.8825   0.8334 0.4921012 1.300548 
1 1 1    4    5    0 o  502.259   2.5032  2523.13   35.557  2523.13   35.557  2523.13   35.557  502.259   3.5401  502.259   3.5401 0.000000 0.000000 
1 1 1    4    5    1 o  223.538   1.8561  491.700   7.8698  475.364   9.6233  524.682   13.674  218.025   2.2069  229.052   2.9849 -11.02722 3.712209 
1 1 1    4    5    2 o  751.901   3.6793  5654.65   55.329  5645.30   78.106  5664.07   78.389  751.277   5.1982  752.524   5.2084 -1.247192 7.358614 
1 1 1    4    5    3 o  904.583   4.4100  8184.80   79.781  8151.16  112.299  8219.07  113.364  902.707   6.2201  906.459   6.2531 -3.751343 8.819937 
1 1 1    4    5    4 o  821.065   4.0084  6742.23   65.815  6690.12   92.223  6796.32   93.955  817.833   5.6382  824.297   5.6991 -6.463806 8.016831 
1 1 1    4    5    5 o  506.512   3.0921  2565.23   31.316  2595.54   44.885  2536.48   43.714  509.426   4.4054  503.598   4.3402 5.827972 6.184236 
1 1 1    4    5    6 o  959.626   4.6728  9209.46   89.659  9318.68  128.545  9105.98  125.119  965.163   6.6592  954.089   6.5570 11.07355 9.345574 
1 1 1    4    5    7 o  363.323   1.8669  1319.00   13.556  1347.74   19.626  1292.78   18.746  367.105   2.6731  359.542   2.6070 7.563354 3.733857 
1 1 1    4    5    8 o  309.247   1.7869  956.307   11.051  962.850   15.749  949.961   15.511  310.289   2.5378  308.205   2.5163 2.083679 3.573850 
1 1 1    4    5    9 f  643.475   3.1639  4141.40   40.717  4129.90   57.409  4153.03   57.758  642.577   4.4671  644.373   4.4817 -1.796204 6.327746 
1 1 1    4    5   10 o  177.830   1.3598  316.097   4.8287  318.907   7.0444  313.605   6.6319  178.576   1.9724  177.085   1.8725 1.490250 2.719680 
1 1 1    4    5   11 o  528.701   2.6224  2795.61   27.728  2812.71   39.490  2778.98   38.941  530.295   3.7234  527.106   3.6939 3.188110 5.244839 
1 1 1    4    5   12 f  463.754   2.3213  2150.85   21.528  2168.18   30.718  2134.12   30.180  465.589   3.2988  461.918   3.2668 3.670044 4.642693 
1 1 1    4    5   13 o  289.058   1.5447  834.254   8.9179  861.161   13.024  810.505   12.236  293.438   2.2193  284.678   2.1491 8.760132 3.089306 
1 1 1    4    5   14 o  191.618   1.2625  367.156   4.8307  366.291   6.6447  368.125   7.0351  191.379   1.7360  191.857   1.8334 -0.4777679 2.524916 
1 1 1    4    5   15 o  194.363   1.2663  377.511   4.9124  373.346   6.7190  382.294   7.2004  193.213   1.7387  195.514   1.8414 -2.300674 2.532583 
1 1 1    4    5   16 o  487.748   2.8872  2380.83   28.131  2394.49   38.901  2365.86   40.728  489.221   3.9758  486.275   4.1877 2.945679 5.774446 
1 1 1    4    5   17 o  602.408   3.2464  3631.17   39.112  3634.67   55.382  3627.69   55.245  602.697   4.5945  602.119   4.5875 0.5783081 6.492699 
1 1 1    4    5   18 o  152.887   1.2049  233.737   3.6835  232.362   5.1546  235.172   5.2658  152.428   1.6908  153.347   1.7169 -0.9188995 2.409739 
1 1 1    4    5   19 o  428.540   2.5597  1834.85   21.862  1863.18   32.408  1811.20   29.615  431.566   3.7547  425.514   3.4799 6.052368 5.119315 
1 1 1    4    5   20 o  628.770   3.5965  3949.89   44.814  3912.10   59.356  3999.99   68.344  625.302   4.7462  632.237   5.4049 -6.935059 7.193022 
1 1 1    4    5   21 o  246.846   1.5635  608.498   7.6460  603.001   10.118  615.817   11.675  245.550   2.0602  248.142   2.3524 -2.592239 3.127050 
1 1 1    4    5   22 o  485.061   2.5776  2352.67   24.969  2366.74   36.364  2340.12   34.344  486.429   3.7379  483.692   3.5502 2.737061 5.155159 
1 1 1    4    5   23 o  382.105   2.1768  1460.24   16.633  1428.02   23.447  1492.89   23.599  377.861   3.1025  386.349   3.0541 -8.487671 4.353518 
1 1 1    4    5   24 o  132.609   1.3721  175.862   3.4604  175.862   4.2765  175.860   5.8892  132.610   1.6124  132.607   2.2205 0.3387451E-02 2.744209 
1 1 1    4    5   25 f  724.638   3.7947  5252.71   54.918  5239.31   75.631  5267.67   79.875  723.669   5.2255  725.607   5.5040 -1.938171 7.589462 
1 1 1    4    5   26 o  740.327   3.9698  5480.77   58.747  5395.65   81.510  5572.79   84.746  734.353   5.5498  746.302   5.6778 -11.94818 7.939588 
1 1 1    4    5   27 o  264.002   1.9401  697.399   10.046  695.407   15.829  698.743   12.999  263.683   3.0016  264.322   2.4590 -0.6391602 3.880250 
1 1 1    4    5   28 o  223.776   1.6971  501.645   7.4853  505.763   9.8084  495.902   11.583  224.880   2.1808  222.672   2.6009 2.208099 3.394234 
1 1 1    4    5   29 o  130.649   1.4285  171.493   3.5552  173.320   4.4139  168.118   5.9987  131.646   1.6764  129.652   2.3134 1.994476 2.856969 
1 1 1    4    5   30 o  492.483   2.9120  2425.21   28.596  2410.33   38.902  2442.71   42.179  490.848   3.9627  494.118   4.2681 -3.269318 5.824061 
1 1 1    4    5   31 o  448.958   2.5873  2013.94   23.204  1970.08   31.900  2063.22   33.813  443.777   3.5941  454.140   3.7228 -10.36295 5.174635 
1 1 1    4    5   32 o   88.251   1.8883   75.794   3.0087   73.166   3.5295   82.779   5.7550   85.532   2.0633   90.969   3.1632 -5.437523 3.776593 
1 1 1    4    5   33 o  597.152   3.3874  3567.50   40.441  3526.61   56.320  3611.02   58.108  593.626   4.7437  600.678   4.8369 -7.052551 6.774808 
1 1 1    4    5   34 o  283.071   1.9316  802.248   10.745  797.679   16.818  805.399   13.967  282.382   2.9778  283.761   2.4611 -1.379150 3.863201 
1 1 1    4    5   35 o   99.777   1.4069   99.433   2.8051   96.198   3.8721  103.007   4.0693   98.072   1.9741  101.482   2.0049 -3.410927 2.813703 
1 1 1    4    5   36 o  228.226   1.4186  521.000   6.4749  513.536   9.1488  528.492   9.1651  226.588   2.0188  229.864   1.9936 -3.276413 2.837260 
1 1 1    4    5   37 o  120.537   1.1171  145.478   2.6901  150.795   3.7662  139.941   3.8437  122.788   1.5336  118.285   1.6247 4.502953 2.234233 
1 1 1    4    5   38 o  141.145   1.1054  199.349   3.1189  205.497   4.3974  193.125   4.4244  143.336   1.5339  138.953   1.5921 4.383026 2.210800 
1 1 1    4    5   39 o  240.341   1.4705  577.701   7.0650  571.910   9.8222  583.910   10.170  239.094   2.0540  241.587   2.1048 -2.492615 2.940943 
1 1 1    4    5   40 o  119.003   1.0435  141.549   2.4558  140.952   3.2369  142.359   3.7699  118.710   1.3634  119.296   1.5801 -0.5862961 2.086947 
1 1 1    4    5   41 o   80.110   1.1218   64.211   1.7870   64.301   2.4028   64.100   2.6731   80.175   1.4985   80.046   1.6697 0.1290512 2.243528 
1 1 1    4    5   42 o   91.484   1.2690   83.518   2.2752   82.646   2.9304   84.842   3.6102   90.889   1.6121   92.079   1.9604 -1.190025 2.538068 
1 1 1    4    5   43 o  158.329   1.3658  250.896   4.3245  247.443   6.1219  254.337   6.1098  157.240   1.9467  159.418   1.9163 -2.177414 2.731591 
1 1 1    4    5   44 o  132.085   0.9505  174.513   2.5093  173.597   3.4836  175.500   3.6177  131.727   1.3223  132.445   1.3657 -0.7180634 1.900958 
1 1 1    4    5   45 o   60.689   0.9326   36.800   1.1312   38.438   1.6348   35.296   1.5669   61.983   1.3188   59.395   1.3191 2.587681 1.865223 
1 1 1    4    5   46 o   24.223   1.6883   5.8785   0.8179   5.9056   1.1647   5.8521   1.1487   24.278   2.3987   24.168   2.3765 0.1098003 3.376634 
1 1 1    4    5   47 o   47.170   0.9397   22.264   0.8864   22.737   1.2595   21.799   1.2478   47.667   1.3211   46.673   1.3368 0.9935417 1.879421 
1 1 1    4    5   48 o  105.540   0.7849  111.416   1.6565  113.072   2.3709  109.837   2.3154  106.306   1.1151  104.775   1.1050 1.531525 1.569853 
1 1 1    4    5   49 o  150.801   0.8942  226.928   2.6904  218.746   3.6543  236.611   3.9754  147.845   1.2359  153.758   1.2928 -5.913177 1.788454 
1 1 1    4    5   50 f   32.578   0.9228   10.625   0.6009   10.680   0.8364   10.568   0.8637   32.664   1.2804   32.491   1.3292 0.1731224 1.845531 
1 1 1    4    5   51 o   73.079   0.6756   53.574   0.9788   52.369   1.4765   54.517   1.3072   72.342   1.0205   73.817   0.8854 -1.475121 1.351101 
1 1 1    4    5   52 o   73.769   0.6022   54.449   0.8885   54.108   1.2573   54.790   1.2557   73.538   0.8548   74.000   0.8484 -0.4621811 1.204414 
1 1 1    4    5   53 o   23.803   0.9942   5.6742   0.4732   5.5939   0.6609   5.7587   0.6779   23.631   1.3984   23.976   1.4137 -0.3451138 1.988478 
1 1 1    4    5   54 o   86.751   0.6150   75.278   1.0649   75.917   1.5589   74.720   1.4582   87.093   0.8950   86.408   0.8438 0.6856232 1.230009 
1 1 1    4    5   55 o  104.464   0.6516  109.240   1.3613  108.288   1.9252  110.192   1.9252  104.008   0.9255  104.919   0.9175 -0.9112854 1.303189 
1 1 1    4    5   56 o   96.784   0.6179   93.768   1.1959   92.132   1.6835   95.435   1.6992   95.931   0.8775   97.637   0.8702 -1.705284 1.235777 
1 1 1    4    5   57 o   34.848   0.5961   12.173   0.4149   11.801   0.5966   12.521   0.5774   34.330   0.8689   35.365   0.8164 -1.034870 1.192231 
1 1 1    4    5   58 o   39.013   0.6059   15.410   0.4570   14.569   0.7379   15.932   0.5820   38.132   0.9676   39.893   0.7294 -1.761196 1.211708 
1 1 1    4    5   59 o   59.193   0.5201   35.300   0.6060   33.837   0.9339   36.364   0.7964   58.119   0.8034   60.267   0.6607 -2.147987 1.040197 
1 1 1    4    5   60 o   18.133   1.0108   3.5127   0.3412   2.6464   0.5537   4.0432   0.4333   16.195   1.7094   20.072   1.0793 -3.877007 2.021636 
1 1 1    4    5   61 o   39.819   0.5455   15.803   0.4298   15.304   0.5639   16.494   0.6638   39.079   0.7215   40.559   0.8184 -1.479481 1.091004 
1 1 1    4    5   62 o   55.959   0.4697   31.526   0.5152   30.648   0.8078   32.128   0.6689   55.286   0.7305   56.632   0.5906 -1.345779 0.9394161 
1 1 1    4    5   63 o   47.735   0.4229   22.840   0.4037   22.973   0.5681   22.704   0.5737   47.876   0.5933   47.593   0.6027 0.2831039 0.8457371 
1 1 1    4    5   64 o   18.097   0.6549   3.3157   0.2282   3.2295   0.3751   3.3665   0.2876   17.892   1.0481   18.303   0.7857 -0.4105206 1.309883 
1 1 1    4    5   65 o   24.085   0.4912   5.8563   0.2354   5.4532   0.3428   6.2161   0.3238   23.290   0.7359   24.880   0.6507 -1.590260 0.9823260 
1 1 1    4    5   66 o   9.8221   1.0690   1.0694   0.1901   0.7979   0.3060   1.2401   0.2426   8.5943   1.8345   11.050   1.0980 -2.455670 2.137922 
1 1 1    4    5   67 o   29.565   0.3194   8.7705   0.1861   8.7590   0.2891   8.7787   0.2431   29.541   0.4892   29.590   0.4108 -0.4944992E-01 0.6388350 
1 1 1    4    5   68 o   6.1075   1.2924   0.3986   0.1666   0.4316   0.2703   0.3783   0.2115   6.3071   1.9480   5.9079   1.6989 0.3991995 2.584785 
1 1 1    4    5   69 o   10.798   0.6995   1.2122   0.1433   1.1363   0.2402   1.2541   0.1785   10.487   1.1453   11.108   0.8036 -0.6213169 1.399068 
1 1 1    4    5   70 o   5.6981   1.0791   0.3854   0.1313   0.2054   0.2184   0.4873   0.1644   4.6881   1.7441   6.7081   1.2713 -2.020014 2.158235 
1 1 1    4    5   71 o   3.8100   1.0874   0.0953   0.1254   0.1031   0.2013   0.0903   0.1604   3.9785   1.6151   3.6415   1.4566 0.3370180 2.174886 
1 1 1    4    5   72 o   4.6753   1.0717   0.2418   0.1124   0.2679   0.1799   0.2251   0.1439   4.8597   1.5990   4.4908   1.4274 0.3689003 2.143458 
1 1 1    4    5   73 o   20.315   0.2055   4.1684   0.0824   4.2788   0.1090   4.0213   0.1259   20.639   0.2641   19.990   0.3149 0.6494370 0.4109620 
1 1 1    4    5   74 o   3.3899   0.8888   0.0912   0.0794   0.1897   0.1342   0.0382   0.0985   4.0740   1.3812   2.7059   1.1189 1.368091 1.777506 
1 1 1    4    5   75 o   3.8836   0.8537   0.1789   0.0734   0.1633   0.1031   0.1949   0.1045   3.7282   1.2105   4.0390   1.2042 -0.3107932 1.707404 
1 1 1    4    5   76 o   4.8342   0.8295   0.2842   0.0756   0.2728   0.1353   0.2894   0.0912   4.6172   1.3684   5.0513   0.9378 -0.4340825 1.658958 
1 1 1    4    5   77 o   2.3894   0.7547  -0.0078   0.0712  -0.0278   0.1203   0.0030   0.0884   2.4733   1.1227   2.3056   1.0089 0.1677082 1.509449 
1 1 1    4    5   78 o   4.1902   0.7382   0.2048   0.0592   0.2086   0.1029   0.2029   0.0724   4.1415   1.1829   4.2389   0.8834 -0.9738350E-01 1.476322 
1 1 1    4    5   79 o   4.5332   0.6308   0.2522   0.0515   0.1687   0.0896   0.2933   0.0629   3.7659   1.1135   5.3004   0.5931 -1.534571 1.261613 
1 1 1    4    5   80 o   3.3327   0.6810   0.1295   0.0472   0.1125   0.0809   0.1384   0.0582   3.1611   1.0721   3.5044   0.8402 -0.3432791 1.362084 
1 1 1    4    5   81 o   2.6483   0.7066   0.0603   0.0514   0.0971   0.0797   0.0341   0.0673   2.9972   1.0607   2.2995   0.9339 0.6976697 1.413195 
1 1 1    4    5   82 o   2.1740   0.6534   0.0155   0.0480   0.0168   0.0803   0.0148   0.0598   2.3062   0.9844   2.0418   0.8595 0.2643633 1.306832 
1 1 1    4    6    0 o  284.517   1.8983  809.737   15.273  809.737   15.273  809.737   15.273  284.517   2.6846  284.517   2.6846 0.000000 0.000000 
1 1 1    4    6    1 o  947.513   4.6169  8976.86   87.455  8849.35  121.610  9113.44  125.860  940.551   6.4648  954.476   6.5931 -13.92438 9.233809 
1 1 1    4    6    2 o  1106.46   5.3777 12248.19  119.003 12279.78  168.796 12216.97  167.801  1107.88   7.6180  1105.04   7.5925 2.834961 10.75543 
1 1 1    4    6    3 o  285.715   1.5499  816.360   8.8567  816.574   12.546  816.147   12.505  285.752   2.1952  285.677   2.1886 0.7473755E-01 3.099854 
1 1 1    4    6    4 o  280.865   1.5294  788.857   8.5907  792.286   12.199  785.483   12.100  281.470   2.1669  280.259   2.1588 1.210846 3.058744 
1 1 1    4    6    5 o  218.809   1.5486  478.424   6.7574  474.033   9.1956  483.579   9.9635  217.719   2.1118  219.899   2.2655 -2.180527 3.097105 
1 1 1    4    6    6 o  525.961   2.6811  2764.44   28.145  2732.11   38.491  2801.59   41.260  522.661   3.6822  529.261   3.8979 -6.599854 5.362117 
1 1 1    4    6    7 o  778.542   3.8108  6062.85   59.335  6096.17   84.430  6030.34   83.403  780.654   5.4077  776.430   5.3709 4.224182 7.621642 
1 1 1    4    6    8 o  270.570   1.7196  731.462   9.3002  712.767   12.890  751.760   13.431  266.967   2.4142  274.172   2.4495 -7.204803 3.439204 
1 1 1    4    6    9 o  346.608   1.8030  1201.36   12.497  1209.56   17.822  1193.44   17.530  347.770   2.5623  345.446   2.5373 2.323822 3.605994 
1 1 1    4    6   10 o  211.682   1.3332  447.953   5.6431  456.491   8.0824  439.833   7.8824  213.650   1.8915  209.715   1.8793 3.934250 2.666390 
1 1 1    4    6   11 o  157.348   1.2105  246.973   3.7981  239.908   5.1482  255.411   5.6263  154.885   1.6620  159.810   1.7603 -4.925461 2.420906 
1 1 1    4    6   12 o  203.728   1.4773  415.343   6.0049  411.438   8.7806  418.773   8.2304  202.827   2.1646  204.629   2.0111 -1.801651 2.954598 
1 1 1    4    6   13 o  178.195   1.5695  317.365   5.5657  319.703   8.3114  315.464   7.4941  178.789   2.3244  177.602   2.1098 1.186874 3.139090 
1 1 1    4    6   14 o  329.717   1.8838  1086.58   12.416  1065.31   17.214  1109.64   17.924  326.357   2.6373  333.077   2.6907 -6.720093 3.767693 
1 1 1    4    6   15 o  453.999   2.4930  2061.89   22.636  2057.80   31.947  2066.02   32.079  453.547   3.5219  454.452   3.5294 -0.9052124 4.985998 
1 1 1    4    6   16 o  267.470   1.7042  715.223   9.0472  717.945   13.676  713.105   12.064  267.920   2.5523  267.020   2.2590 0.8992920 3.408448 
1 1 1    4    6   17 o  542.806   3.1287  2947.25   33.740  2954.46   50.748  2941.55   45.169  543.384   4.6697  542.229   4.1651 1.155151 6.257321 
1 1 1    4    6   18 o  337.708   2.0176  1140.40   13.624  1127.45   19.017  1154.05   19.527  335.740   2.8322  339.676   2.8743 -3.936707 4.035182 
1 1 1    4    6   19 o  392.895   2.3084  1543.03   18.127  1517.43   25.104  1570.91   26.202  389.495   3.2226  396.296   3.3059 -6.801849 4.616746 
1 1 1    4    6   20 o  507.494   2.9335  2578.29   29.610  2594.65   39.904  2558.25   44.171  509.296   3.9176  505.691   4.3674 3.604736 5.866993 
1 1 1    4    6   21 o  379.858   2.0677  1442.26   15.678  1457.11   22.948  1429.27   21.470  381.689   3.0062  378.028   2.8397 3.660736 4.135322 
1 1 1    4    6   22 o  273.545   1.8729  748.528   10.244  735.426   14.552  761.398   14.423  271.171   2.6832  275.918   2.6137 -4.747589 3.745773 
1 1 1    4    6   23 o  341.834   2.0043  1169.09   13.547  1165.74   20.770  1171.58   17.871  341.404   3.0419  342.264   2.6107 -0.8597107 4.008574 
1 1 1    4    6   24 o  420.003   2.2038  1763.78   18.506  1744.09   25.806  1784.63   26.553  417.591   3.0899  422.415   3.1430 -4.824402 4.407504 
1 1 1    4    6   25 o  379.340   2.0516  1439.52   15.561  1462.14   21.898  1416.44   22.118  382.352   2.8636  376.328   2.9386 6.023987 4.103132 
1 1 1    4    6   26 f  180.891   1.2341  327.242   4.4644  326.239   6.3354  328.232   6.2921  180.616   1.7538  181.167   1.7365 -0.5508881 2.468103 
1 1 1    4    6   27 o  241.175   1.8066  580.253   8.6686  595.729   13.013  567.907   11.623  244.057   2.6661  238.293   2.4387 5.764099 3.613202 
1 1 1    4    6   28 o  461.513   2.4635  2130.30   22.701  2126.05   31.195  2135.09   33.096  461.027   3.3833  461.999   3.5818 -0.9717102 4.927022 
1 1 1    4    6   29 o  531.765   2.8145  2826.03   29.851  2791.40   40.622  2866.69   44.014  528.234   3.8451  535.296   4.1112 -7.061340 5.629100 
1 1 1    4    6   30 o  362.548   2.2620  1316.40   16.309  1330.60   21.990  1299.04   24.312  364.729   3.0145  360.366   3.3733 4.363007 4.523980 
1 1 1    4    6   31 o  371.910   2.2628  1384.32   16.582  1387.93   21.682  1379.23   25.738  372.504   2.9103  371.316   3.4658 1.188446 4.525636 
1 1 1    4    6   32 o  103.379   1.1814  106.907   2.4414  107.713   3.4039  106.052   3.5035  103.780   1.6399  102.977   1.7011 0.8034439 2.362872 
1 1 1    4    6   33 o   94.302   1.4053   89.292   2.6320   92.302   3.5552   85.642   3.9151   96.068   1.8504   92.535   2.1155 3.532249 2.810532 
1 1 1    4    6   34 o  258.116   1.6619  666.154   8.5574  669.830   12.577  662.986   11.677  258.777   2.4301  257.456   2.2678 1.321045 3.323850 
1 1 1    4    6   35 o  232.928   1.8237  543.286   8.4137  538.758   12.792  546.737   11.170  232.066   2.7562  233.790   2.3888 -1.723541 3.647318 
1 1 1    4    6   36 o  144.140   1.4012  206.860   3.9806  202.404   5.1785  213.295   6.2234  142.254   1.8202  146.025   2.1309 -3.771332 2.802464 
1 1 1    4    6   37 o  156.833   1.2036  246.077   3.7682  246.912   5.1776  245.138   5.4945  157.117   1.6477  156.549   1.7549 0.5678406 2.407177 
1 1 1    4    6   38 f  231.995   1.5066  539.010   6.9731  546.904   9.5699  530.074   10.181  233.812   2.0465  230.178   2.2116 3.633636 3.013234 
1 1 1    4    6   39 o   84.432   1.1350   71.195   1.8917   70.616   2.4784   72.002   2.9280   84.023   1.4748   84.840   1.7256 -0.8168106 2.269971 
1 1 1    4    6   40 o  194.433   1.3105  378.597   5.0770  382.785   6.9080  373.679   7.4867  195.608   1.7658  193.259   1.9370 2.348969 2.621046 
1 1 1    4    6   41 o  291.034   1.7174  846.102   9.9758  823.068   13.602  872.914   14.675  286.763   2.3716  295.305   2.4847 -8.542694 3.434872 
1 1 1    4    6   42 o  170.238   1.2048  289.789   4.1006  300.828   5.8758  279.308   5.7253  173.397   1.6943  167.079   1.7133 6.318314 2.409626 
1 1 1    4    6   43 o  102.160   0.9487  104.854   1.9141  101.464   2.9228  107.399   2.5329  100.704   1.4512  103.616   1.2223 -2.911339 1.897326 
1 1 1    4    6   44 o   13.135   2.8993   1.7194   0.8439   1.7592   1.1849   1.6785   1.2023   13.242   4.0762   13.029   4.1241 0.2132483 5.798577 
1 1 1    4    6   45 o   41.622   1.0184   17.358   0.8451   19.056   1.2015   15.696   1.1890   43.640   1.3766   39.604   1.5011 4.035454 2.036779 
1 1 1    4    6   46 o   51.689   0.9427   26.727   0.9619   26.780   1.4853   26.689   1.2625   51.730   1.4356   51.648   1.2222 0.8281326E-01 1.885430 
1 1 1    4    6   47 o   55.027   0.7703   30.099   0.8442   28.255   1.1325   32.406   1.2666   53.143   1.0656   56.911   1.1128 -3.768131 1.540662 
1 1 1    4    6   48 o  106.880   0.7843  114.258   1.6669  113.940   2.2385  114.655   2.4972  106.716   1.0488  107.044   1.1665 -0.3279724 1.568651 
1 1 1    4    6   49 o   31.992   0.9939   10.185   0.6326   8.8279   0.8621   11.768   0.9312   29.695   1.4516   34.288   1.3579 -4.592857 1.987718 
1 1 1    4    6   50 o  166.703   0.9664  278.054   3.2189  274.753   4.4434  281.699   4.6694  165.666   1.3411  167.740   1.3919 -2.073807 1.932824 
1 1 1    4    6   51 o  113.131   0.7679  128.088   1.7373  129.156   2.4639  127.032   2.4501  113.601   1.0845  112.662   1.0874 0.9381866 1.535719 
1 1 1    4    6   52 o   62.409   0.5855   38.954   0.7306   38.354   1.0176   39.592   1.0496   61.914   0.8218   62.904   0.8343 -0.9907608 1.171066 
1 1 1    4    6   53 o   25.677   0.8978   6.6035   0.4611   6.5642   0.6529   6.6425   0.6512   25.601   1.2751   25.753   1.2643 -0.1525574 1.795642 
1 1 1    4    6   54 o   43.677   0.5792   19.086   0.5059   19.392   0.7229   18.793   0.7082   44.020   0.8211   43.334   0.8172 0.6856728 1.158460 
1 1 1    4    6   55 o   43.791   0.5743   19.154   0.5011   19.610   0.7458   18.780   0.6765   44.263   0.8424   43.319   0.7808 0.9445801 1.148638 
1 1 1    4    6   56 o   28.744   0.7351   8.2693   0.4217   8.3772   0.6188   8.1757   0.5762   28.917   1.0699   28.570   1.0084 0.3471031 1.470229 
1 1 1    4    6   57 o   65.060   0.5328   42.349   0.6930   41.159   0.9682   43.600   0.9925   64.122   0.7550   65.997   0.7519 -1.874680 1.065517 
1 1 1    4    6   58 f   98.618   0.6408   97.386   1.2635   99.952   1.8112   94.953   1.7634   99.883   0.9067   97.353   0.9057 2.529724 1.281509 
1 1 1    4    6   59 o   31.678   0.5567   10.063   0.3524   9.6920   0.5029   10.420   0.4938   31.103   0.8084   32.253   0.7656 -1.150211 1.113396 
1 1 1    4    6   60 o   19.044   0.9396   3.6268   0.3440   3.5731   0.4292   3.7232   0.5750   18.863   1.1377   19.225   1.4956 -0.3624382 1.879140 
1 1 1    4    6   61 o   7.5157   1.5902   0.5676   0.2697   0.8137   0.3829   0.3251   0.3801   8.7576   2.1897   6.2738   2.3065 2.483823 3.180372 
1 1 1    4    6   62 o   8.6785   1.4689   0.8067   0.2550   0.5998   0.3643   1.0054   0.3571   7.5814   2.2458   9.7756   1.8941 -2.194199 2.937885 
1 1 1    4    6   63 o   33.399   0.4065   11.253   0.2666   11.586   0.3484   10.783   0.4141   34.007   0.5123   32.792   0.6314 1.214569 0.8130878 
1 1 1    4    6   64 o   7.6704   1.4140   0.6243   0.2191   0.7169   0.3259   0.5479   0.2960   8.1695   2.0065   7.1713   1.9930 0.9982457 2.828052 
1 1 1    4    6   65 o   14.413   0.6975   2.1001   0.1987   2.0925   0.3048   2.1058   0.2621   14.379   1.0600   14.448   0.9069 -0.6865501E-01 1.395039 
1 1 1    4    6   66 o   13.306   0.6812   1.7819   0.1791   1.8632   0.2783   1.7245   0.2339   13.552   1.0268   13.061   0.8955 0.4918289 1.362469 
1 1 1    4    6   67 o   24.231   0.5149   6.0984   0.2388   5.2410   0.3828   6.6451   0.3057   22.759   0.8409   25.702   0.5946 -2.943073 1.029875 
1 1 1    4    6   68 o   8.9271   1.1439   0.9781   0.1769   0.5617   0.3086   1.1817   0.2158   7.0937   2.0562   10.761   1.0029 -3.666901 2.287715 
1 1 1    4    6   69 o   4.8290   1.2720   0.2141   0.1657   0.1125   0.2759   0.2714   0.2073   4.5615   1.8777   5.0965   1.7164 -0.5350571 2.544009 
1 1 1    4    6   70 o   7.8690   1.0053   0.6599   0.1470   0.7160   0.2524   0.6311   0.1809   7.9767   1.6383   7.7612   1.1654 0.2154980 2.010572 
1 1 1    4    6   71 o   3.5243   1.0584   0.0263   0.1350  -0.1351   0.2267   0.1150   0.1680   3.2219   1.4899   3.8267   1.5036 -0.6047988 2.116773 
1 1 1    4    6   72 o   11.271   0.5626   1.3149   0.1188   1.3166   0.2076   1.3140   0.1448   11.208   0.9263   11.334   0.6387 -0.1259575 1.125100 
1 1 1    4    6   73 o   13.153   0.4247   1.8319   0.1045   1.5845   0.1756   1.9676   0.1301   12.381   0.7093   13.926   0.4671 -1.545177 0.8493289 
1 1 1    4    6   74 o   8.0205   0.6002   0.6767   0.0921   0.7109   0.1557   0.6583   0.1142   8.1075   0.9604   7.9336   0.7200 0.1739326 1.200337 
1 1 1    4    6   75 o   7.1161   0.6250   0.5772   0.0812   0.4800   0.1390   0.6276   0.1000   6.5003   1.0695   7.7319   0.6470 -1.231617 1.249950 
1 1 1    4    6   76 o   3.6168   0.8675   0.1596   0.0777   0.0876   0.1349   0.1954   0.0951   3.1999   1.3142   4.0337   1.1328 -0.8337860 1.735053 
1 1 1    4    6   77 o   5.1043   0.6970   0.3534   0.0651   0.1522   0.1113   0.4582   0.0803   3.5898   1.2551   6.6189   0.6066 -3.029114 1.393956 
1 1 1    4    6   78 o   3.4765   0.7596   0.1433   0.0583   0.1201   0.0951   0.1573   0.0737   3.2707   1.1585   3.6823   0.9827 -0.4115679 1.519149 
1 1 1    4    6   79 o   4.3061   0.6523   0.2085   0.0522   0.2192   0.0899   0.2030   0.0641   4.3184   1.0497   4.2938   0.7747 0.2464294E-01 1.304656 
1 1 1    4    6   80 o   4.0109   0.6082   0.1789   0.0455   0.1776   0.0798   0.1795   0.0554   3.8991   1.0140   4.1226   0.6718 -0.2234995 1.216323 
1 1 1    4    6   81 o   5.5040   0.3461   0.2899   0.0340   0.3629   0.0679   0.2653   0.0394   5.9039   0.5750   5.1040   0.3855 0.7999663 0.6922966 
1 1 1    4    6   82 o   2.4702   0.6578   0.0561   0.0439   0.0548   0.0681   0.0571   0.0575   2.5002   0.9625   2.4402   0.8970 0.5997562E-01 1.315648 
1 1 1    4    7    0 o  1109.46   5.3949 12314.57  169.274 12314.57  169.274 12314.57  169.274  1109.46   7.6295  1109.46   7.6295 0.000000 0.000000 
1 1 1    4    7    1 o  832.172   4.0688  6927.54   67.720  6924.32   95.754  6930.77   95.786  831.978   5.7546  832.365   5.7539 -0.3871460 8.137691 
1 1 1    4    7    2 o  404.501   2.1616  1636.20   17.486  1623.83   24.531  1648.98   24.931  402.947   3.0439  406.056   3.0699 -3.109253 4.323198 
1 1 1    4    7    3 f  482.266   2.4234  2321.12   23.330  2249.91   31.848  2403.60   34.274  474.302   3.3574  490.231   3.4957 -15.92926 4.846807 
1 1 1    4    7    4 o  900.226   4.3930  8105.53   79.071  8013.39  110.311  8202.90  113.400  894.968   6.1629  905.483   6.2619 -10.51447 8.785899 
1 1 1    4    7    5 o  681.205   3.3531  4641.18   45.678  4604.20   64.018  4679.54   65.196  678.442   4.7180  683.968   4.7660 -5.526062 6.706271 
1 1 1    4    7    6 o  348.314   1.8232  1213.10   12.699  1200.43   17.771  1226.33   18.152  346.455   2.5647  350.172   2.5919 -3.716583 3.646329 
1 1 1    4    7    7 o  615.052   3.1741  3784.19   39.045  3783.09   55.245  3785.29   55.191  614.963   4.4917  615.142   4.4861 -0.1787109 6.348242 
1 1 1    4    7    8 o  278.657   1.6729  776.582   9.3231  776.506   13.243  776.656   13.127  278.643   2.3764  278.670   2.3553 -0.2722168E-01 3.345850 
1 1 1    4    7    9 o  790.916   4.2415  6257.94   67.068  6169.52   93.325  6352.38   96.450  785.146   5.9432  796.685   6.0532 -11.53882 8.483074 
1 1 1    4    7   10 o  217.576   1.4914  473.387   6.4889  476.547   9.2729  470.354   9.0835  218.287   2.1240  216.864   2.0943 1.422623 2.982859 
1 1 1    4    7   11 o  181.293   1.3140  328.674   4.7637  330.348   6.7999  327.061   6.6755  181.746   1.8707  180.840   1.8457 0.9060974 2.627968 
1 1 1    4    7   12 f  413.555   2.3047  1710.59   19.060  1696.67   26.717  1725.01   27.199  411.843   3.2436  415.267   3.2749 -3.423584 4.609334 
1 1 1    4    7   13 o  417.693   2.4578  1745.58   20.425  1742.48   30.467  1748.11   27.528  417.348   3.6500  418.038   3.2926 -0.6899109 4.915650 
1 1 1    4    7   14 o  507.330   2.9240  2575.13   29.668  2573.64   41.968  2576.62   41.947  507.183   4.1374  507.477   4.1329 -0.2941589 5.847949 
1 1 1    4    7   15 o  331.092   2.4947  1094.73   16.274  1085.86   21.217  1107.41   25.362  329.476   3.2198  332.708   3.8115 -3.232361 4.989462 
1 1 1    4    7   16 o  337.084   2.0530  1136.55   13.751  1136.25   20.655  1136.78   18.428  337.040   3.0642  337.127   2.7331 -0.8712769E-01 4.106057 
1 1 1    4    7   17 o  305.713   1.6955  934.682   10.366  930.186   14.557  939.306   14.764  304.967   2.3867  306.458   2.4088 -1.491058 3.390957 
1 1 1    4    7   18 o  111.724   1.1939  124.828   2.6673  124.696   3.7371  124.966   3.8080  111.663   1.6734  111.785   1.7033 -0.1209335 2.387770 
1 1 1    4    7   19 o  523.154   2.8657  2741.04   29.899  2783.51   40.944  2692.51   43.763  527.509   3.8809  518.800   4.2177 8.709229 5.731498 
1 1 1    4    7   20 o  181.370   1.5831  328.906   5.7368  327.331   7.9278  330.638   8.3118  180.915   2.1910  181.826   2.2856 -0.9109039 3.166201 
1 1 1    4    7   21 o  420.859   2.3346  1770.77   19.548  1779.10   29.209  1764.02   26.309  421.750   3.4628  419.968   3.1322 1.782959 4.669283 
1 1 1    4    7   22 o  496.398   2.7764  2465.40   27.557  2422.24   39.195  2507.58   38.751  492.099   3.9824  500.697   3.8697 -8.598114 5.552841 
1 1 1    4    7   23 o  401.251   2.2238  1609.94   17.842  1626.81   25.534  1593.84   24.942  403.304   3.1656  399.198   3.1240 4.105835 4.447505 
1 1 1    4    7   24 o   92.230   1.2535   85.132   2.3104   81.990   3.2866   88.202   3.2485   90.546   1.8149   93.914   1.7295 -3.368057 2.506999 
1 1 1    4    7   25 o  205.675   1.4472  423.179   5.9492  426.767   8.2862  419.362   8.5468  206.576   2.0056  204.775   2.0869 1.800583 2.894403 
1 1 1    4    7   26 o  270.219   1.6844  730.139   9.0477  729.106   12.138  731.430   13.573  270.005   2.2477  270.432   2.5094 -0.4266052 3.368899 
1 1 1    4    7   27 o  724.690   4.1160  5255.08   59.264  5263.92   89.098  5248.07   79.368  725.203   6.1429  724.177   5.4799 1.025940 8.231942 
1 1 1    4    7   28 o  483.962   2.7849  2341.83   26.776  2354.39   40.314  2331.91   35.816  485.112   4.1551  482.812   3.7092 2.300079 5.569818 
1 1 1    4    7   29 o  489.696   2.5353  2398.84   24.830  2395.49   35.058  2402.22   35.173  489.353   3.5821  490.039   3.5887 -0.6861267 5.070547 
1 1 1    4    7   30 o  341.866   1.7958  1168.72   12.257  1165.35   16.836  1172.53   17.880  341.342   2.4661  342.390   2.6111 -1.047546 3.591587 
1 1 1    4    7   31 o  318.819   1.8144  1017.25   11.512  1022.66   15.546  1010.69   17.129  319.761   2.4309  317.877   2.6943 1.884155 3.628847 
1 1 1    4    7   32 o  268.050   1.4928  718.644   8.0025  722.063   11.287  715.188   11.348  268.691   2.1003  267.409   2.1218 1.282654 2.985567 
1 1 1    4    7   33 f  372.149   2.0161  1382.71   14.939  1358.05   20.111  1413.08   22.313  368.459   2.7291  375.839   2.9684 -7.380035 4.032267 
1 1 1    4    7   34 o  159.330   1.1265  254.070   3.5642  255.398   4.7705  252.393   5.3622  159.803   1.4926  158.858   1.6877 0.9454193 2.253081 
1 1 1    4    7   35 o   88.343   1.7305   77.573   3.0257   74.799   3.9703   81.416   4.6732   86.473   2.2957   90.213   2.5901 -3.740273 3.461025 
1 1 1    4    7   36 o  478.007   2.5384  2283.18   24.174  2244.27   32.659  2330.33   35.953  473.528   3.4485  482.486   3.7258 -8.958191 5.076770 
1 1 1    4    7   37 o  297.870   1.7301  887.768   10.300  887.575   14.849  887.946   14.299  297.835   2.4928  297.904   2.3999 -0.6848145E-01 3.460287 
1 1 1    4    7   38 o  121.203   1.0731  146.960   2.6009  149.760   3.6710  144.139   3.6854  122.362   1.5001  120.043   1.5351 2.319168 2.146293 
1 1 1    4    7   39 o  111.979   0.9961  125.652   2.2194  127.822   3.0048  123.046   3.2924  113.046   1.3290  110.911   1.4842 2.135239 1.992290 
1 1 1    4    7   40 o  147.847   1.0242  218.747   3.0258  221.104   4.2064  216.220   4.3558  148.673   1.4147  147.020   1.4814 1.653214 2.048337 
1 1 1    4    7   41 o  147.143   1.1044  216.349   3.2248  214.597   4.2928  218.619   4.8858  146.464   1.4655  147.823   1.6526 -1.358521 2.208755 
1 1 1    4    7   42 o   87.114   0.8771   75.704   1.5162   74.302   2.0136   77.540   2.3041   86.186   1.1682   88.041   1.3085 -1.854752 1.754125 
1 1 1    4    7   43 o  136.167   1.0034  185.092   2.6754  183.484   3.4418  187.547   4.2527  135.428   1.2707  136.905   1.5532 -1.477112 2.006743 
1 1 1    4    7   44 o   16.216   2.5282   2.7434   0.7985   2.8959   1.1331   2.5931   1.1254   16.671   3.5089   15.760   3.6409 0.9110985 5.056491 
1 1 1    4    7   45 o   49.151   0.8783   24.169   0.8627   25.468   1.2289   22.907   1.2114   50.454   1.2179   47.849   1.2659 2.605164 1.756599 
1 1 1    4    7   46 o   25.298   1.3831   6.4160   0.6968   7.1937   0.9960   5.6704   0.9752   26.803   1.8579   23.793   2.0494 3.010071 2.766187 
1 1 1    4    7   47 o  110.415   0.8656  121.836   1.9096  125.284   2.7786  118.750   2.6287  111.893   1.2416  108.938   1.2065 2.954659 1.731281 
1 1 1    4    7   48 o   85.619   0.7000   73.198   1.1952   71.552   1.6220   75.154   1.7681   84.569   0.9590   86.669   1.0200 -2.099953 1.400031 
1 1 1    4    7   49 o   7.4430   2.1908  -0.0498   0.5692  -0.5508   0.7874   0.4984   0.8237   6.1882   2.8268   8.6978   3.3478 -2.509622 4.381598 
1 1 1    4    7   50 o   73.396   0.6460   53.866   0.9456   53.476   1.2868   54.324   1.3941   73.109   0.8800   73.684   0.9460 -0.5747833 1.292044 
1 1 1    4    7   51 o   99.070   0.6794   97.905   1.3405   95.022   1.8037  101.462   2.0034   97.448   0.9255  100.691   0.9948 -3.243011 1.358749 
1 1 1    4    7   52 o   20.509   1.1536   4.2131   0.4728   4.4690   0.6775   3.9703   0.6601   21.116   1.6043   19.902   1.6583 1.214609 2.307266 
1 1 1    4    7   53 o   56.583   0.5917   31.952   0.6649   31.327   0.8855   32.759   1.0068   55.953   0.7913   57.213   0.8799 -1.260075 1.183378 
1 1 1    4    7   54 o   31.915   0.6935   10.185   0.4424   10.547   0.6396   9.8523   0.6125   32.458   0.9852   31.371   0.9762 1.087345 1.386927 
1 1 1    4    7   55 o  115.102   0.7633  132.689   1.7567  132.217   2.4569  133.182   2.5128  114.895   1.0692  115.310   1.0896 -0.4149323 1.526560 
1 1 1    4    7   56 o   58.149   0.5513   33.745   0.6365   33.033   0.8463   34.671   0.9657   57.448   0.7365   58.849   0.8204 -1.401127 1.102562 
1 1 1    4    7   57 o   66.004   0.6193   43.776   0.7921   43.040   1.2855   44.226   1.0057   65.543   0.9806   66.466   0.7566 -0.9223480 1.238563 
1 1 1    4    7   58 o   50.624   0.4941   25.535   0.4982   24.378   0.6693   26.973   0.7461   49.346   0.6782   51.902   0.7187 -2.556393 0.9881812 
1 1 1    4    7   59 o   18.369   0.8027   3.3956   0.2939   3.5123   0.4038   3.2642   0.4286   18.709   1.0792   18.029   1.1887 0.6797733 1.605488 
1 1 1    4    7   60 o   70.524   0.5646   49.914   0.7929   49.163   1.1729   50.545   1.0761   70.027   0.8374   71.021   0.7576 -0.9940109 1.129292 
1 1 1    4    7   61 o   16.376   1.0404   2.6948   0.3395   2.3978   0.4630   3.0403   0.4993   15.401   1.5031   17.350   1.4389 -1.948998 2.080794 
1 1 1    4    7   62 o   20.337   0.8054   4.1593   0.3261   4.7359   0.4724   3.6348   0.4506   21.687   1.0893   18.987   1.1866 2.699995 1.610748 
1 1 1    4    7   63 o   34.241   0.5026   11.780   0.3411   11.854   0.4536   11.684   0.5174   34.373   0.6598   34.109   0.7584 0.2641792 1.005271 
1 1 1    4    7   64 o   11.171   1.0630   1.2702   0.2349   1.2512   0.3091   1.2962   0.3613   11.088   1.3940   11.254   1.6052 -0.1658010 2.126001 
1 1 1    4    7   65 o   11.584   0.9058   1.3706   0.2088   1.3969   0.2834   1.3395   0.3089   11.718   1.2091   11.451   1.3490 0.2670240 1.811576 
1 1 1    4    7   66 o   7.4348   1.3082   0.5993   0.1976   0.7828   0.2841   0.4272   0.2751   8.5279   1.7257   6.3417   1.9664 2.186204 2.616309 
1 1 1    4    7   67 o   33.405   0.3933   11.266   0.2554   11.029   0.4105   11.415   0.3262   33.096   0.6202   33.715   0.4838 -0.6183510 0.7865684 
1 1 1    4    7   68 o   13.227   0.7427   1.8352   0.1897   1.5997   0.2985   1.9947   0.2456   12.450   1.1989   14.004   0.8770 -1.553792 1.485455 
1 1 1    4    7   69 o   5.8756   1.3012   0.3713   0.1649   0.4512   0.2741   0.3259   0.2065   6.3037   1.9646   5.4475   1.7068 0.8561144 2.602428 
1 1 1    4    7   70 o   7.6102   1.0226   0.6454   0.1432   0.6018   0.2460   0.6678   0.1761   7.2314   1.7229   7.9890   1.1020 -0.7575946 2.045172 
1 1 1    4    7   71 o   3.9918   1.1342   0.1143   0.1333   0.1464   0.2239   0.0967   0.1660   4.2904   1.7191   3.6932   1.4799 0.5971816 2.268343 
1 1 1    4    7   72 o   12.926   0.4820   1.7702   0.1167   1.5504   0.1965   1.8899   0.1450   12.219   0.8041   13.633   0.5316 -1.414231 0.9639972 
1 1 1    4    7   73 o   3.8720   1.0390   0.1449   0.1078   0.1705   0.1784   0.1302   0.1352   4.0949   1.5630   3.6492   1.3693 0.4456434 2.077998 
1 1 1    4    7   74 o   11.645   0.4157   1.4307   0.0934   1.2723   0.1482   1.5352   0.1203   11.042   0.6709   12.248   0.4912 -1.206017 0.8314583 
1 1 1    4    7   75 f   7.1499   0.5950   0.5634   0.0796   0.5321   0.1362   0.5795   0.0981   6.8867   0.9890   7.4130   0.6617 -0.5262909 1.189900 
1 1 1    4    7   76 o   5.3587   0.7105   0.3307   0.0717   0.3128   0.1168   0.3415   0.0908   5.0973   1.1694   5.6201   0.8074 -0.5227709 1.421072 
1 1 1    4    7   77 o   2.7769   0.7914   0.0614   0.0681   0.0169   0.1143   0.0859   0.0847   2.6420   1.1518   2.9119   1.0856 -0.2698922 1.582729 
1 1 1    4    7   78 o   6.4413   0.4293   0.4469   0.0515   0.3942   0.0876   0.4747   0.0637   6.0853   0.7196   6.7974   0.4683 -0.7120457 0.8585449 
1 1 1    4    7   79 o   4.4207   0.5958   0.2127   0.0495   0.2421   0.0813   0.1954   0.0623   4.6264   0.9111   4.2150   0.7678 0.4113865 1.191509 
1 1 1    4    7   80 o   3.9986   0.6289   0.1614   0.0464   0.2493   0.0850   0.1240   0.0554   4.6789   0.9412   3.3182   0.8344 1.360684 1.257816 
1 1 1    4    7   81 f   2.6557   0.6531   0.0671   0.0416   0.1040   0.0692   0.0462   0.0520   3.0439   0.9920   2.2674   0.8497 0.7765081 1.306220 
1 1 1    4    7   82 o   2.3866   0.6393   0.0480   0.0441   0.0083   0.0684   0.0762   0.0576   2.1020   0.9033   2.6711   0.9049 -0.5690720 1.278622 
1 1 1    4    8    0 o  513.861   2.8188  2641.37   40.964  2641.37   40.964  2641.37   40.964  513.861   3.9864  513.861   3.9864 0.000000 0.000000 
1 1 1    4    8    1 o  577.935   3.0756  3341.79   35.525  3324.42   51.148  3357.99   49.377  576.480   4.4363  579.391   4.2611 -2.911438 6.151223 
1 1 1    4    8    2 o  296.667   1.6898  878.948   10.015  855.822   13.769  904.927   14.593  292.530   2.3534  300.804   2.4257 -8.274292 3.379694 
1 1 1    4    8    3 o  171.334   1.4162  293.283   4.8465  299.028   7.0641  288.174   6.6616  172.918   2.0426  169.751   1.9622 3.166748 2.832372 
1 1 1    4    8    4 o  642.169   3.7750  4127.33   48.439  4155.06   67.210  4097.35   69.874  644.423   5.2148  639.915   5.4596 4.507996 7.549906 
1 1 1    4    8    5 o  556.042   3.3882  3091.84   37.665  3042.69   52.385  3144.45   54.193  551.471   4.7496  560.612   4.8334 -9.140686 6.776466 
1 1 1    4    8    6 o  383.234   2.4236  1468.23   18.564  1491.93   26.820  1446.43   25.722  386.200   3.4722  380.268   3.3821 5.932190 4.847137 
1 1 1    4    8    7 o  407.063   2.5523  1656.18   20.761  1688.92   30.103  1626.49   28.670  410.894   3.6632  403.232   3.5550 7.661133 5.104603 
1 1 1    4    8    8 o  538.829   3.2890  2904.91   35.442  2920.34   50.467  2889.89   49.785  540.239   4.6708  537.418   4.6319 2.820618 6.578045 
1 1 1    4    8    9 o  395.191   2.4843  1561.97   19.631  1577.51   28.118  1547.20   27.419  397.107   3.5404  393.275   3.4860 3.832275 4.968519 
1 1 1    4    8   10 o  219.943   1.6264  483.119   7.1486  466.525   9.8691  501.435   10.369  215.975   2.2848  223.910   2.3153 -7.934311 3.252851 
1 1 1    4    8   11 o   72.568   2.1280   52.558   3.0849   55.185   4.4971   50.223   4.2396   74.277   3.0273   70.859   2.9916 3.418297 4.256075 
1 1 1    4    8   12 o  335.895   2.3322  1124.73   15.617  1174.55   23.221  1083.60   21.102  342.659   3.3883  329.131   3.2057 13.52869 4.664489 
1 1 1    4    8   13 o  669.780   3.6177  4489.07   48.457  4516.37   69.062  4462.59   68.008  671.783   5.1402  667.777   5.0922 4.006653 7.235450 
1 1 1    4    8   14 o  275.136   2.4509  757.345   13.148  756.824   21.086  757.676   16.817  275.048   3.8332  275.223   3.0552 -0.1754761 4.901746 
1 1 1    4    8   15 o  422.952   2.5083  1787.92   21.027  1801.01   32.008  1777.98   27.889  424.304   3.7718  421.600   3.3076 2.704071 5.016610 
1 1 1    4    8   16 o  476.201   2.5581  2268.73   24.359  2222.08   34.483  2315.19   34.413  471.312   3.6582  481.089   3.5766 -9.776581 5.116106 
1 1 1    4    8   17 o  496.013   2.7198  2460.47   26.976  2432.33   37.693  2490.02   38.623  493.107   3.8220  498.919   3.8706 -5.811584 5.439647 
1 1 1    4    8   18 o   90.334   2.1844   82.671   3.6319   78.899   6.5036   84.380   4.3782   88.814   3.6614   91.854   2.3832 -3.040031 4.368701 
1 1 1    4    8   19 o  706.725   4.2116  4973.87   58.102  4890.60   74.168  5106.15   93.479  699.152   5.3042  714.299   6.5434 -15.14740 8.423207 
1 1 1    4    8   20 o   71.442   2.4275   50.772   3.4292   49.289   4.4932   52.841   5.3072   70.200   3.2003   72.684   3.6509 -2.483627 4.854972 
1 1 1    4    8   21 o  458.531   2.6715  2103.41   24.360  2099.05   36.426  2106.93   32.765  458.095   3.9758  458.966   3.5694 -0.8708191 5.342966 
1 1 1    4    8   22 o  459.887   2.5911  2115.92   23.819  2098.99   34.175  2131.92   33.217  458.095   3.7301  461.678   3.5974 -3.583374 5.182172 
1 1 1    4    8   23 o  672.489   3.6137  4524.06   48.600  4555.53   69.205  4493.44   68.267  674.795   5.1279  670.183   5.0932 4.612244 7.227404 
1 1 1    4    8   24 o  446.097   2.3918  1990.86   21.332  1972.81   30.490  2008.18   29.856  444.114   3.4327  448.081   3.3316 -3.966980 4.783628 
1 1 1    4    8   25 f  302.486   1.7077  915.438   10.326  928.643   14.443  901.631   14.768  304.718   2.3699  300.253   2.4593 4.465698 3.415353 
1 1 1    4    8   26 o  293.828   1.8057  863.480   10.611  866.924   15.020  860.048   14.993  294.413   2.5509  293.243   2.5565 1.169891 3.611443 
1 1 1    4    8   27 o  129.891   1.6989  168.609   4.4115  173.389   6.3540  164.161   6.1298  131.667   2.4129  128.116   2.3923 3.551468 3.397803 
1 1 1    4    8   28 o   59.278   1.7693   35.109   2.0930   35.656   3.0732   34.636   2.8584   59.707   2.5735   58.848   2.4286 0.8597565 3.538548 
1 1 1    4    8   29 f  424.781   2.2267  1804.83   18.916  1799.56   26.602  1810.23   26.905  424.154   3.1358  425.408   3.1622 -1.253967 4.453443 
1 1 1    4    8   30 f   92.225   1.3303   85.090   2.4518   89.277   3.4779   80.953   3.4569   94.482   1.8405   89.969   1.9212 4.512642 2.660516 
1 1 1    4    8   31 o  176.333   1.2160  311.021   4.2876  316.079   6.0437  305.896   6.0838  177.777   1.6998  174.890   1.7393 2.887695 2.431980 
1 1 1    4    8   32 o   37.214   2.5447   13.817   1.8898   14.427   2.7868   13.297   2.5713   37.973   3.6695   36.456   3.5267 1.516956 5.089482 
1 1 1    4    8   33 o  165.715   1.2706  274.660   4.2111  273.200   5.9616  276.115   5.9493  165.275   1.8036  166.154   1.7903 -0.8795471 2.541243 
1 1 1    4    8   34 o  222.786   1.2384  496.436   5.5175  498.072   7.7631  494.767   7.8435  223.157   1.7394  222.415   1.7633 0.7422485 2.476796 
1 1 1    4    8   35 o  420.686   2.0928  1770.83   17.608  1773.99   24.894  1767.68   24.908  421.061   2.9561  420.311   2.9631 0.7498169 4.185518 
1 1 1    4    8   36 o  160.279   1.2375  256.899   3.9656  254.552   5.5276  259.389   5.6924  159.526   1.7325  161.033   1.7675 -1.507568 2.474983 
1 1 1    4    8   37 o  375.533   1.9217  1411.66   14.420  1420.08   20.002  1402.55   20.808  376.706   2.6549  374.361   2.7791 2.345398 3.843418 
1 1 1    4    8   38 o  112.828   1.1349  127.482   2.5429  128.573   3.4081  126.112   3.8193  113.376   1.5030  112.281   1.7008 1.094742 2.269735 
1 1 1    4    8   39 o   51.857   0.9006   27.244   0.9012   28.306   1.1464   25.525   1.4583   53.199   1.0774   50.515   1.4434 2.683926 1.801176 
1 1 1    4    8   40 o  139.595   1.0266  195.098   2.8446  196.289   3.8028  193.584   4.2863  140.082   1.3573  139.108   1.5407 0.9745941 2.053292 
1 1 1    4    8   41 o  144.560   0.9803  209.017   2.8299  208.417   3.8936  209.689   4.1202  144.341   1.3488  144.778   1.4229 -0.4371033 1.960578 
1 1 1    4    8   42 o  130.487   0.9166  170.347   2.3894  170.569   3.3024  170.103   3.4613  130.577   1.2646  130.396   1.3272 0.1812286 1.833194 
1 1 1    4    8   43 o  159.162   1.0572  253.563   3.3559  252.418   4.9295  254.552   4.5814  158.823   1.5519  159.501   1.4362 -0.6777802 2.114460 
1 1 1    4    8   44 o   77.245   0.7838   59.636   1.2080   58.922   1.6488   60.464   1.7750   76.747   1.0741   77.743   1.1416 -0.9954224 1.567502 
1 1 1    4    8   45 o   67.457   0.7600   45.378   1.0219   43.843   1.3810   47.236   1.5193   66.201   1.0431   68.714   1.1055 -2.512489 1.519917 
1 1 1    4    8   46 o   77.032   0.7451   59.287   1.1347   58.844   1.4931   59.892   1.7460   76.695   0.9734   77.369   1.1284 -0.6748734 1.490183 
1 1 1    4    8   47 o  174.184   1.0165  303.576   3.5391  300.484   4.9150  306.906   5.1003  173.265   1.4183  175.102   1.4564 -1.837326 2.032914 
1 1 1    4    8   48 o  126.692   0.8056  160.620   2.0400  160.667   2.8383  160.570   2.9341  126.712   1.1200  126.672   1.1582 0.4084778E-01 1.611104 
1 1 1    4    8   49 o   98.480   0.7277   96.994   1.4301   96.298   1.9553   97.795   2.0970   98.102   0.9966   98.858   1.0606 -0.7555695 1.455365 
1 1 1    4    8   50 o  107.733   0.7472  116.191   1.6095  118.117   2.2584  114.204   2.2943  108.641   1.0394  106.824   1.0739 1.817345 1.494492 
1 1 1    4    8   51 o  136.560   0.9120  186.732   2.4895  186.676   3.4646  186.791   3.5795  136.542   1.2687  136.578   1.3104 -0.3627014E-01 1.823954 
1 1 1    4    8   52 o   48.674   0.6043   23.619   0.5840   23.002   0.7758   24.426   0.8871   47.945   0.8090   49.404   0.8978 -1.458481 1.208511 
1 1 1    4    8   53 o   55.324   0.7476   30.368   0.7079   30.113   0.8112   31.183   1.4500   54.859   0.7393   55.790   1.2995 -0.9314461 1.495111 
1 1 1    4    8   54 o   50.237   0.7269   25.280   0.7301   25.800   1.0257   24.747   1.0394   50.761   1.0103   49.713   1.0454 1.048580 1.453837 
1 1 1    4    8   55 o   12.828   2.0813   2.0094   0.5319   2.5750   0.6358   0.6917   0.9705   15.998   1.9872   9.6586   3.6576 6.339814 4.162558 
1 1 1    4    8   56 o   76.742   0.7785   58.959   1.1791   58.654   1.5451   59.384   1.8245   76.517   1.0097   76.966   1.1853 -0.4489594 1.557027 
1 1 1    4    8   57 o   20.555   1.2112   4.2484   0.4977   4.1325   0.6910   4.3733   0.7174   20.265   1.7050   20.846   1.7208 -0.5809116 2.422430 
1 1 1    4    8   58 o   44.260   0.6382   19.648   0.5645   19.048   0.8053   20.227   0.7915   43.593   0.9237   44.926   0.8809 -1.332939 1.276401 
1 1 1    4    8   59 o   6.8884   1.9071   0.2926   0.3825   0.2276   0.5288   0.3639   0.5539   6.6052   2.6438   7.1716   2.7493 -0.5663886 3.814226 
1 1 1    4    8   60 o   31.986   0.6306   10.263   0.4034   10.008   0.5669   10.525   0.5741   31.582   0.8974   32.390   0.8862 -0.8076782 1.261224 
1 1 1    4    8   61 o   28.830   0.6304   8.3526   0.3631   8.0133   0.5164   8.6843   0.5107   28.247   0.9141   29.412   0.8682 -1.164999 1.260735 
1 1 1    4    8   62 o   20.338   0.7185   4.1654   0.2919   4.1890   0.4042   4.1396   0.4221   20.402   0.9906   20.274   1.0411 0.1273155 1.437033 
1 1 1    4    8   63 o   12.722   1.0213   1.6637   0.2568   1.8178   0.3490   1.4817   0.3792   13.391   1.3031   12.052   1.5730 1.338518 2.042649 
1 1 1    4    8   64 o   7.2793   1.5405   0.5774   0.2445   0.6745   0.3073   0.4098   0.4038   7.9110   1.9517   6.6476   2.3840 1.263450 3.080990 
1 1 1    4    8   65 o   26.234   0.4500   6.9185   0.2361   6.9996   0.3338   6.8374   0.3340   26.388   0.6324   26.079   0.6404 0.3092270 0.9000614 
1 1 1    4    8   66 o   6.3962   1.3247   0.4097   0.1949   0.6791   0.2866   0.1780   0.2658   7.8864   1.8474   4.9061   1.8990 2.980311 2.649324 
1 1 1    4    8   67 o   11.571   0.6838   1.3460   0.1567   1.2490   0.2050   1.4825   0.2430   11.085   0.9247   12.058   1.0076 -0.9734621 1.367623 
1 1 1    4    8   68 o   21.742   0.3389   4.7848   0.1364   4.8360   0.1647   4.6733   0.2431   21.952   0.3751   21.532   0.5646 0.4203701 0.6778302 
1 1 1    4    8   69 o   8.2938   0.9816   0.8146   0.1444   0.9993   0.1836   0.5152   0.2338   9.8574   0.9314   6.7303   1.7283 3.127100 1.963288 
1 1 1    4    8   70 o   3.6145   1.0937   0.0267   0.1422  -0.0824   0.2329   0.0915   0.1795   3.4484   1.5643   3.7807   1.5290 -0.3322656 2.187460 
1 1 1    4    8   71 o   8.1352   0.8871   0.7699   0.1283   0.5789   0.2122   0.8799   0.1610   7.0722   1.5433   9.1981   0.8754 -2.125924 1.774262 
1 1 1    4    8   72 o   5.1407   1.0460   0.3239   0.1160   0.2181   0.1961   0.3809   0.1440   4.4946   1.6562   5.7868   1.2781 -1.292295 2.092054 
1 1 1    4    8   73 o   4.0231   1.0080   0.1820   0.1029   0.1206   0.1703   0.2173   0.1292   3.7310   1.4975   4.3153   1.3497 -0.5842061 2.015965 
1 1 1    4    8   74 o   4.1954   0.9695   0.2128   0.0914   0.2237   0.1526   0.2067   0.1141   4.2488   1.4712   4.1420   1.2631 0.1068244 1.939006 
1 1 1    4    8   75 o   3.1437   0.8910   0.0798   0.0832   0.1427   0.1377   0.0436   0.1045   3.5689   1.3699   2.7185   1.1397 0.8503757 1.782025 
1 1 1    4    8   76 o   4.2689   0.7856   0.2319   0.0715   0.1324   0.1147   0.2951   0.0915   3.4313   1.2665   5.1064   0.9300 -1.675174 1.571242 
1 1 1    4    8   77 o   2.8136   0.7555   0.0643   0.0668  -0.0539   0.1114   0.1307   0.0835   2.2683   1.0472   3.3589   1.0892 -1.090600 1.510921 
1 1 1    4    8   78 o   5.0511   0.5959   0.2994   0.0544   0.2169   0.0877   0.3510   0.0694   4.3055   1.0305   5.7967   0.5987 -1.491150 1.191758 
1 1 1    4    8   79 o   2.6604   0.7145   0.0404   0.0540   0.1298   0.0906  -0.0088   0.0672   3.3563   1.1348   1.9645   0.8685 1.391845 1.428970 
1 1 1    4    8   80 o   3.2331   0.6807   0.1217   0.0465   0.1017   0.0824   0.1310   0.0562   3.0536   1.0786   3.4126   0.8307 -0.3590698 1.361466 
1 1 1    4    8   81 o   2.2593   0.6348   0.0377   0.0427   0.0201   0.0697   0.0482   0.0540   2.2094   0.9287   2.3092   0.8656 -0.9973288E-01 1.269555 
1 1 1    4    9    0 o  478.571   3.4178  2291.71   46.253  2291.71   46.253  2291.71   46.253  478.571   4.8335  478.571   4.8335 0.000000 0.000000 
1 1 1    4    9    1 o  384.052   2.9469  1476.43   22.567  1465.20   33.158  1486.12   30.802  382.683   4.3322  385.420   3.9959 -2.736908 5.893715 
1 1 1    4    9    2 o  262.119   1.9458  686.785   10.196  672.832   14.179  701.729   14.674  259.364   2.7334  264.874   2.7699 -5.510193 3.891546 
1 1 1    4    9    3 o  715.485   4.0687  5123.86   58.222  5122.31   82.390  5125.41   82.287  715.377   5.7585  715.594   5.7496 -0.2170410 8.137450 
1 1 1    4    9    4 o  148.854   1.4884  220.778   4.3604  226.156   6.8405  217.098   5.6591  150.374   2.2745  147.335   1.9205 3.039200 2.976861 
1 1 1    4    9    5 o  311.735   2.0688  971.819   12.897  959.369   18.061  984.771   18.422  309.699   2.9158  313.772   2.9356 -4.072784 4.137602 
1 1 1    4    9    6 o  537.287   3.1008  2886.81   33.304  2839.95   46.253  2937.27   47.995  532.765   4.3408  541.810   4.4291 -9.045532 6.201601 
1 1 1    4    9    7 o  357.266   2.1658  1276.74   15.476  1272.97   21.850  1280.53   21.922  356.737   3.0624  357.795   3.0635 -1.058289 4.331662 
1 1 1    4    9    8 o  434.175   2.7087  1884.69   23.509  1921.48   33.912  1850.65   32.618  438.250   3.8691  430.100   3.7919 8.150055 5.417433 
1 1 1    4    9    9 o  420.618   2.3568  1769.75   19.826  1775.44   28.117  1764.12   27.961  421.291   3.3370  419.946   3.3291 1.344910 4.713672 
1 1 1    4    9   10 o  185.456   1.6853  343.710   6.2434  349.567   9.0872  338.473   8.5926  186.951   2.4304  183.962   2.3354 2.989334 3.370596 
1 1 1    4    9   11 o  176.771   1.3886  311.068   4.8834  299.359   6.5273  325.954   7.3598  173.011   1.8864  180.531   2.0384 -7.520004 2.777298 
1 1 1    4    9   12 o  329.073   2.0919  1083.33   13.741  1085.97   18.871  1080.34   20.048  329.503   2.8636  328.643   3.0501 0.8591003 4.183728 
1 1 1    4    9   13 o  624.770   3.3869  3903.96   42.302  3848.47   58.808  3963.45   60.894  620.176   4.7413  629.364   4.8377 -9.188477 6.773709 
1 1 1    4    9   14 o  935.515   5.3079  8763.54   98.683  8768.93  148.146  8759.24  132.311  935.700   7.9163  935.329   7.0730 0.3709717 10.61576 
1 1 1    4    9   15 o   45.130   2.6824   20.247   2.4103   23.158   3.5542   17.768   3.2796   48.115   3.6935   42.145   3.8908 5.969955 5.364735 
1 1 1    4    9   16 o  348.712   2.2473  1215.18   15.518  1208.73   20.523  1223.79   23.712  347.638   2.9518  349.786   3.3895 -2.148285 4.494634 
1 1 1    4    9   17 o  311.538   1.8246  970.146   11.362  956.114   15.753  985.360   16.403  309.192   2.5474  313.884   2.6129 -4.692291 3.649147 
1 1 1    4    9   18 o  402.311   2.2683  1620.99   18.189  1646.90   24.832  1591.01   26.718  405.787   3.0597  398.836   3.3495 6.950836 4.536594 
1 1 1    4    9   19 o  229.119   1.5542  524.670   7.0852  528.157   10.588  521.843   9.5344  229.807   2.3037  228.431   2.0869 1.376205 3.108464 
1 1 1    4    9   20 o  508.737   2.6495  2588.64   26.957  2580.40   37.928  2597.06   38.320  507.919   3.7336  509.556   3.7602 -1.636841 5.298963 
1 1 1    4    9   21 o  387.373   2.1228  1499.48   16.412  1520.55   24.072  1481.18   22.435  389.912   3.0869  384.834   2.9149 5.078278 4.245687 
1 1 1    4    9   22 o  222.110   1.6337  492.606   7.2449  481.105   9.9126  505.796   10.615  219.331   2.2597  224.888   2.3601 -5.556793 3.267480 
1 1 1    4    9   23 o  389.290   1.9880  1515.38   15.476  1531.85   22.131  1499.62   21.649  391.359   2.8275  387.221   2.7954 4.138306 3.976043 
1 1 1    4    9   24 o  166.501   1.4411  277.087   4.7899  274.663   6.5631  279.850   7.0063  165.723   1.9802  167.279   2.0942 -1.556870 2.882129 
1 1 1    4    9   25 o  387.942   2.0706  1504.49   15.984  1497.38   21.523  1513.23   23.867  386.925   2.7813  388.959   3.0681 -2.034515 4.141108 
1 1 1    4    9   26 f  598.628   2.9510  3584.51   35.325  3620.70   50.489  3549.81   49.443  601.586   4.1964  595.670   4.1502 5.915649 5.901972 
1 1 1    4    9   27 o  173.026   1.3046  299.629   4.5112  308.142   6.3225  290.800   6.4388  175.532   1.8009  170.520   1.8880 5.011566 2.609193 
1 1 1    4    9   28 o  137.871   1.3685  189.707   3.7394  193.000   5.7071  187.230   4.9499  138.916   2.0541  136.826   1.8088 2.090439 2.737048 
1 1 1    4    9   29 o  548.930   2.7135  3014.52   29.789  3005.45   41.970  3023.72   42.289  548.099   3.8287  549.762   3.8461 -1.662537 5.426903 
1 1 1    4    9   30 o  263.827   1.4639  695.366   7.7111  708.911   11.284  683.497   10.562  266.233   2.1191  261.420   2.0202 4.813843 2.927773 
1 1 1    4    9   31 o  107.539   1.1623  115.688   2.4989  116.883   3.4974  114.442   3.5717  108.107   1.6176  106.972   1.6695 1.134918 2.324577 
1 1 1    4    9   32 f  260.567   1.7609  679.948   8.9273  682.626   11.388  675.678   14.379  261.243   2.1796  259.892   2.7664 1.350311 3.521834 
1 1 1    4    9   33 o  407.976   2.0424  1665.17   16.665  1663.55   23.509  1666.82   23.628  407.776   2.8826  408.176   2.8944 -0.3995972 4.084896 
1 1 1    4    9   34 o  185.087   1.3256  342.707   4.8890  341.976   7.2248  343.325   6.6404  184.903   1.9537  185.271   1.7921 -0.3679657 2.651108 
1 1 1    4    9   35 o  244.120   1.3054  595.986   6.3726  605.167   9.0958  587.135   8.9308  245.966   1.8490  242.274   1.8431 3.691895 2.610726 
1 1 1    4    9   36 o  196.048   1.1466  384.940   4.4888  395.460   6.2306  373.586   6.4724  198.838   1.5668  193.257   1.6746 5.580627 2.293233 
1 1 1    4    9   37 f  247.079   1.2969  610.672   6.4079  608.926   8.9777  612.485   9.1489  246.719   1.8194  247.438   1.8487 -0.7186279 2.593849 
1 1 1    4    9   38 o  351.582   1.7589  1237.12   12.368  1237.39   17.461  1236.85   17.520  351.621   2.4830  351.543   2.4919 0.7754517E-01 3.517756 
1 1 1    4    9   39 o  231.743   1.2140  537.146   5.6246  532.122   7.8298  542.502   8.0850  230.626   1.6975  232.861   1.7360 -2.235992 2.428016 
1 1 1    4    9   40 o  103.792   0.7372  107.577   1.5258  105.628   2.0713  109.890   2.2562  102.766   1.0078  104.818   1.0763 -2.051697 1.474421 
1 1 1    4    9   41 o   31.021   1.1075   9.5582   0.6449   9.4278   0.7838   9.8314   1.1346   30.699   1.2766   31.344   1.8100 -0.6445732 2.214919 
1 1 1    4    9   42 o  131.409   0.8427  172.589   2.2107  170.198   3.0277  175.320   3.2355  130.436   1.1606  132.382   1.2220 -1.945633 1.685345 
1 1 1    4    9   43 o   72.824   0.8254   52.907   1.1881   52.115   1.5599   54.002   1.8336   72.178   1.0806   73.469   1.2479 -1.290733 1.650732 
1 1 1    4    9   44 o   62.261   0.8203   38.716   1.0093   38.363   1.3257   39.203   1.5566   61.926   1.0704   62.596   1.2434 -0.6706047 1.640655 
1 1 1    4    9   45 o  151.898   0.9315  230.893   2.8296  233.567   4.0026  228.221   4.0007  152.777   1.3100  151.018   1.3246 1.759689 1.862921 
1 1 1    4    9   46 o  152.658   0.9723  233.129   2.9661  230.635   4.1040  235.856   4.2917  151.805   1.3517  153.510   1.3979 -1.704575 1.944537 
1 1 1    4    9   47 o   67.139   0.9409   45.233   1.2555   44.001   1.8697   46.244   1.6943   66.301   1.4100   67.977   1.2463 -1.675644 1.881828 
1 1 1    4    9   48 o   77.963   0.7421   59.881   1.1187   57.324   1.3987   64.422   1.8637   75.694   0.9239   80.232   1.1615 -4.538094 1.484132 
1 1 1    4    9   49 o   82.317   0.7301   67.630   1.1628   67.115   1.4660   68.503   1.9092   81.902   0.8950   82.731   1.1539 -0.8283157 1.460277 
1 1 1    4    9   50 o  111.379   0.9463  124.464   2.0894  126.152   2.7870  122.297   3.1571  112.253   1.2414  110.504   1.4285 1.749168 1.892532 
1 1 1    4    9   51 o  107.636   0.9500  115.956   2.0384  115.063   2.7684  117.014   3.0124  107.190   1.2913  108.082   1.3936 -0.8918533 1.899913 
1 1 1    4    9   52 o   59.337   0.9609   35.253   1.1383   35.635   1.6638   34.917   1.5608   59.636   1.3950   59.038   1.3219 0.5980186 1.921808 
1 1 1    4    9   53 o   68.268   0.7824   46.557   1.0645   45.368   1.4387   47.994   1.5825   67.311   1.0687   69.225   1.1430 -1.913757 1.564789 
1 1 1    4    9   54 o   39.797   0.8483   15.786   0.6672   15.353   0.8732   16.395   1.0343   39.150   1.1152   40.445   1.2786 -1.295330 1.696632 
1 1 1    4    9   55 o   23.136   1.2397   5.5018   0.5570   6.0141   0.7284   4.7804   0.8645   24.479   1.4879   21.793   1.9833 2.685570 2.479375 
1 1 1    4    9   56 o   36.947   0.7620   13.521   0.5547   12.810   0.7170   14.580   0.8754   35.757   1.0026   38.136   1.1478 -2.379372 1.524035 
1 1 1    4    9   57 o   32.101   0.8023   10.301   0.5066   10.142   0.6570   10.535   0.7957   31.805   1.0328   32.398   1.2280 -0.5931263 1.604587 
1 1 1    4    9   58 o   13.192   1.7207   1.9921   0.4178   2.5627   0.5408   1.1473   0.6580   15.941   1.6961   10.443   2.9943 5.497743 3.441344 
1 1 1    4    9   59 o   55.528   0.5561   30.910   0.6170   30.662   0.8892   31.141   0.8569   55.310   0.8038   55.746   0.7686 -0.4357491 1.112176 
1 1 1    4    9   60 f   15.202   1.1814   2.3467   0.3581   2.1564   0.5090   2.5333   0.5040   14.581   1.7453   15.823   1.5927 -1.241767 2.362827 
1 1 1    4    9   61 o   5.4295   1.6543  -0.0549   0.3352  -0.3036   0.5069   0.1383   0.4469   5.0083   2.2818   5.8506   2.3958 -0.8423147 3.308543 
1 1 1    4    9   62 o   27.982   0.5555   7.8689   0.3107   8.0601   0.4366   7.6727   0.4423   28.329   0.7706   27.635   0.8003 0.6938477 1.111023 
1 1 1    4    9   63 o   25.428   0.5461   6.5155   0.2761   6.6598   0.3733   6.3413   0.4102   25.747   0.7250   25.109   0.8169 0.6388798 1.092187 
1 1 1    4    9   64 o   6.6029   1.5928   0.4284   0.2462   0.4111   0.3095   0.4583   0.4063   6.3581   2.0973   6.8477   2.3977 -0.4896407 3.185523 
1 1 1    4    9   65 o   9.6323   1.0860   0.9602   0.1978   0.6569   0.2644   1.3460   0.2982   7.7975   1.7399   11.467   1.3002 -3.669431 2.172092 
1 1 1    4    9   66 o   14.163   0.6390   2.0501   0.1793   2.1904   0.2434   1.8834   0.2653   14.714   0.8270   13.613   0.9744 1.100724 1.278096 
1 1 1    4    9   67 o   13.918   0.5789   1.9621   0.1604   1.9406   0.2164   1.9884   0.2391   13.842   0.7817   13.995   0.8541 -0.1524782 1.157861 
1 1 1    4    9   68 o   7.4707   1.0555   0.6123   0.1518   0.6236   0.2073   0.5991   0.2231   7.5764   1.4202   7.3649   1.5618 0.2115221 2.110929 
1 1 1    4    9   69 o   4.4053   1.1886   0.1677   0.1488   0.2322   0.1881   0.0597   0.2434   4.7267   1.6335   4.0838   1.7271 0.6429472 2.377277 
1 1 1    4    9   70 o   3.4683   1.0249   0.0391   0.1222   0.1133   0.1699  -0.0403   0.1758   3.8267   1.5094   3.1099   1.3868 0.7167988 2.049738 
1 1 1    4    9   71 o   4.1425   1.0308   0.1693   0.1126   0.2676   0.1572   0.0660   0.1612   4.8279   1.4846   3.4571   1.4305 1.370790 2.061591 
1 1 1    4    9   72 o   10.182   0.4768   1.0693   0.0970   1.1345   0.1373   1.0044   0.1369   10.501   0.6539   9.8632   0.6940 0.6378746 0.9535389 
1 1 1    4    9   73 o   3.9949   0.9984   0.1837   0.1001   0.1381   0.1632   0.2112   0.1268   3.7623   1.4808   4.2274   1.3396 -0.4651141 1.996824 
1 1 1    4    9   74 o   9.2745   0.4832   0.9197   0.0845   0.8680   0.1431   0.9474   0.1048   8.9844   0.7963   9.5645   0.5477 -0.5801725 0.9664177 
1 1 1    4    9   75 o   7.0382   0.5894   0.5651   0.0772   0.4363   0.1243   0.6459   0.0985   6.2300   0.9978   7.8464   0.6276 -1.616449 1.178725 
1 1 1    4    9   76 o   3.7416   0.8435   0.1695   0.0710   0.1530   0.1138   0.1800   0.0909   3.5996   1.2682   3.8836   1.1125 -0.2840574 1.687055 
1 1 1    4    9   77 o   7.0108   0.4408   0.5296   0.0588   0.4600   0.0952   0.5726   0.0748   6.5705   0.7245   7.4510   0.5021 -0.8805299 0.8815053 
1 1 1    4    9   78 o   2.2811   0.6984   0.0091   0.0584  -0.0089   0.0926   0.0211   0.0753   2.2808   1.0124   2.2813   0.9625 -0.4081726E-03 1.396880 
1 1 1    4    9   79 o   4.0311   0.6267   0.2061   0.0499   0.1015   0.0844   0.2622   0.0618   3.0592   1.0907   5.0029   0.6175 -1.943679 1.253389 
1 1 1    4    9   80 o   2.5830   0.6862   0.0635   0.0481   0.0344   0.0827   0.0784   0.0591   2.4604   1.0216   2.7056   0.9166 -0.2452235 1.372484 
1 1 1    4    9   81 o   3.3052   0.6294   0.1200   0.0404   0.1363   0.0720   0.1126   0.0488   3.4313   0.9928   3.1791   0.7741 0.2522566 1.258890 
1 1 1    4   10    0 o  390.865   4.1088  1529.53   45.401  1529.53   45.401  1529.53   45.401  390.865   5.8107  390.865   5.8107 0.000000 0.000000 
1 1 1    4   10    1 o   72.240   3.1154   55.345   4.1701   62.498   5.2296   42.856   6.9102   79.043   3.3081   65.437   5.2800 13.60579 6.230746 
1 1 1    4   10    2 o  446.897   3.2186  1997.99   28.764  2022.56   41.081  1974.36   40.288  449.590   4.5687  444.203   4.5349 5.387207 6.437214 
1 1 1    4   10    3 o  164.059   1.7548  268.579   5.7398  261.751   7.7748  276.757   8.5094  161.773   2.4030  166.344   2.5578 -4.570709 3.509500 
1 1 1    4   10    4 o  392.609   2.6647  1540.78   20.906  1512.81   28.870  1571.61   30.313  388.869   3.7120  396.350   3.8240 -7.481201 5.329368 
1 1 1    4   10    5 f   62.356   2.2180   38.932   2.7621   39.709   3.8273   38.087   3.9901   63.006   3.0372   61.705   3.2332 1.301514 4.436022 
1 1 1    4   10    6 o  201.262   2.0693  403.731   8.2884  418.967   12.447  391.593   11.110  204.659   3.0408  197.864   2.8075 6.794937 4.138657 
1 1 1    4   10    7 o  458.993   2.3339  2107.09   21.422  2125.39   30.604  2089.51   29.995  460.946   3.3197  457.040   3.2814 3.906006 4.667767 
1 1 1    4   10    8 o  321.557   1.7315  1034.16   11.136  1032.32   15.725  1036.01   15.771  321.271   2.4473  321.843   2.4502 -0.5725098 3.463061 
1 1 1    4   10    9 o  288.174   1.7483  831.466   10.048  843.107   13.756  818.151   14.712  290.340   2.3689  286.007   2.5719 4.333344 3.496616 
1 1 1    4   10   10 o  832.971   4.0841  6944.63   68.038  6933.60   96.058  6955.74   96.383  832.307   5.7706  833.634   5.7809 -1.326416 8.168132 
1 1 1    4   10   11 o  374.374   1.9512  1401.81   14.610  1405.15   20.738  1398.52   20.585  374.817   2.7664  373.932   2.7525 0.8847656 3.902466 
1 1 1    4   10   12 o  823.497   4.0354  6786.73   66.462  6768.95   93.758  6804.70   94.227  822.413   5.7001  824.580   5.7137 -2.166992 8.070782 
1 1 1    4   10   13 o  379.109   2.1071  1437.62   15.965  1440.06   22.161  1434.99   23.018  379.445   2.9202  378.773   3.0384 0.6715698 4.214246 
1 1 1    4   10   14 o  520.128   2.9145  2709.79   29.749  2687.86   46.730  2724.74   38.576  518.338   4.5077  521.918   3.6956 -3.580078 5.828999 
1 1 1    4   10   15 o  610.269   3.0227  3724.50   36.883  3768.91   52.890  3682.47   51.461  613.807   4.3084  606.731   4.2408 7.076477 6.045362 
1 1 1    4   10   16 o  315.680   1.7746  996.650   11.204  997.147   15.852  996.154   15.837  315.759   2.5102  315.602   2.5091 0.1572876 3.549143 
1 1 1    4   10   17 o  594.869   2.9490  3539.58   35.084  3554.78   49.860  3524.68   49.376  596.133   4.1819  593.605   4.1590 2.528381 5.897973 
1 1 1    4   10   18 o  383.070   2.0828  1468.66   15.902  1480.30   21.654  1455.02   23.429  384.722   2.8142  381.419   3.0713 3.303558 4.165646 
1 1 1    4   10   19 o  668.891   3.2973  4475.46   44.108  4499.63   62.759  4451.87   62.005  670.674   4.6788  667.107   4.6473 3.566895 6.594562 
1 1 1    4   10   20 o  601.788   2.9771  3622.04   35.827  3592.05   50.185  3653.21   51.163  599.250   4.1873  604.327   4.2331 -5.077637 5.954178 
1 1 1    4   10   21 o  397.520   2.1338  1578.76   16.869  1596.40   25.300  1564.63   22.633  399.514   3.1663  395.526   2.8612 3.988831 4.267570 
1 1 1    4   10   22 f  242.102   2.0428  584.669   9.7089  594.296   15.327  578.217   12.547  243.758   3.1439  240.445   2.6092 3.312866 4.085551 
1 1 1    4   10   23 o  670.030   3.2931  4490.97   44.125  4526.92   62.973  4456.31   61.846  672.662   4.6809  667.399   4.6334 5.263428 6.586243 
1 1 1    4   10   24 o  390.605   1.9993  1526.01   15.619  1524.17   22.033  1527.87   22.145  390.368   2.8220  390.842   2.8329 -0.4735413 3.998690 
1 1 1    4   10   25 f   75.526   1.7022   57.044   2.5685   56.921   3.5499   57.179   3.7211   75.441   2.3528   75.611   2.4607 -0.1701431 3.404463 
1 1 1    4   10   26 o  570.032   2.8175  3250.39   32.118  3275.71   45.805  3225.91   45.048  572.215   4.0024  567.850   3.9665 4.364502 5.634959 
1 1 1    4   10   27 o  305.608   1.6207  933.312   9.9001  955.742   14.308  912.710   13.713  309.128   2.3143  302.089   2.2696 7.038513 3.241461 
1 1 1    4   10   28 o  470.853   2.3517  2216.98   22.139  2248.54   31.777  2187.20   30.863  474.108   3.3513  467.598   3.3001 6.509827 4.703375 
1 1 1    4   10   29 o  379.843   2.1512  1441.60   16.012  1451.54   25.361  1435.01   20.648  380.919   3.3289  378.768   2.7257 2.151276 4.302468 
1 1 1    4   10   30 o  161.915   1.2489  262.170   4.0265  261.912   5.4430  262.481   5.9839  161.828   1.6817  162.002   1.8469 -0.1737061 2.497824 
1 1 1    4   10   31 o  219.007   1.6218  478.794   7.0799  491.040   10.505  468.604   9.5833  221.566   2.3706  216.448   2.2138 5.117325 3.243543 
1 1 1    4   10   32 o  447.597   2.2840  2004.98   20.434  2018.65   28.463  1990.45   29.353  449.176   3.1684  446.018   3.2906 3.158264 4.568021 
1 1 1    4   10   33 o  360.733   1.8659  1302.18   13.457  1317.58   18.865  1286.22   19.202  362.908   2.5992  358.558   2.6777 4.349854 3.731733 
1 1 1    4   10   34 o  464.830   2.3033  2162.45   21.412  2173.59   30.417  2151.52   30.148  466.015   3.2635  463.645   3.2512 2.370148 4.606572 
1 1 1    4   10   35 o  124.424   1.1960  154.906   2.9734  153.679   4.2915  156.038   4.1236  123.949   1.7312  124.899   1.6508 -0.9493561 2.392057 
1 1 1    4   10   36 o  134.628   1.0709  181.113   2.8541  180.061   3.7707  182.525   4.3671  134.173   1.4052  135.083   1.6165 -0.9102173 2.141846 
1 1 1    4   10   37 o  256.765   1.3362  659.287   6.8588  650.410   9.5312  668.821   9.8777  254.975   1.8691  258.556   1.9102 -3.580963 2.672473 
1 1 1    4   10   38 o  188.502   1.0420  355.416   3.9278  353.646   5.5028  357.255   5.6080  188.024   1.4633  188.980   1.4838 -0.9562988 2.083965 
1 1 1    4   10   39 o  211.997   1.1272  449.534   4.7780  445.870   6.6705  453.395   6.8473  211.111   1.5799  212.883   1.6082 -1.772354 2.254406 
1 1 1    4   10   40 o   25.403   1.5291   6.5642   0.7625   7.8159   1.0620   5.2321   1.0956   27.946   1.9001   22.860   2.3962 5.086224 3.058169 
1 1 1    4   10   41 o   56.129   0.7401   31.453   0.8275   30.873   1.1169   32.160   1.2322   55.556   1.0052   56.701   1.0866 -1.145218 1.480202 
1 1 1    4   10   42 o  174.542   0.9626  304.836   3.3598  302.783   4.7744  306.850   4.7289  173.959   1.3723  175.125   1.3502 -1.166061 1.925118 
1 1 1    4   10   43 o   89.576   0.8757   80.644   1.4710   79.216   2.5636   81.345   1.7962   88.974   1.4406   90.177   0.9959 -1.203415 1.751363 
1 1 1    4   10   44 o   49.100   0.6466   24.416   0.6061   25.172   0.7588   23.082   1.0076   50.167   0.7563   48.034   1.0489 2.133099 1.293104 
1 1 1    4   10   45 o   52.427   0.8224   27.268   0.8529   26.021   1.1154   29.024   1.3234   50.997   1.0936   53.857   1.2286 -2.859730 1.644813 
1 1 1    4   10   46 o  140.339   0.9537  197.098   2.6767  200.135   3.8067  194.128   3.7645  141.409   1.3460  139.270   1.3515 2.138885 1.907421 
1 1 1    4   10   47 o   25.206   1.1491   6.4609   0.5508   6.6981   0.6875   6.0359   0.9205   25.868   1.3289   24.545   1.8751 1.323639 2.298268 
1 1 1    4   10   48 o  103.067   0.9817  106.393   2.0194  106.968   2.7725  105.742   2.9474  103.368   1.3411  102.766   1.4340 0.6019592 1.963390 
1 1 1    4   10   49 o  101.501   0.9524  103.087   1.9272  102.320   2.6180  103.995   2.8473  101.094   1.2948  101.908   1.3970 -0.8144989 1.904768 
1 1 1    4   10   50 o   30.977   1.2427   9.5566   0.7628   9.1802   1.0040   10.071   1.1732   30.265   1.6588   31.690   1.8510 -1.425079 2.485495 
1 1 1    4   10   51 o  100.703   0.8011  101.450   1.6101  100.251   2.2013  102.830   2.3613  100.067   1.0999  101.340   1.1651 -1.272110 1.602220 
1 1 1    4   10   52 o   67.159   0.7336   45.264   0.9811   46.420   1.3367   43.913   1.4446   68.096   0.9815   66.223   1.0907 1.872177 1.467294 
1 1 1    4   10   53 o   62.934   0.7270   39.773   0.9110   41.063   1.2437   38.280   1.3382   64.042   0.9710   61.825   1.0822 2.217381 1.453974 
1 1 1    4   10   54 o   8.8237   2.3268   0.5535   0.5496   0.3312   0.7158   0.8726   0.8578   7.7786   3.0885   9.8687   3.4809 -2.090036 4.653568 
1 1 1    4   10   55 f   44.060   0.7327   19.492   0.6399   19.780   0.8537   19.122   0.9669   44.438   0.9605   43.682   1.1068 0.7565041 1.465443 
1 1 1    4   10   56 o   22.780   1.1522   5.4347   0.5029   6.3360   0.6624   4.2090   0.7725   25.124   1.3184   20.436   1.8900 4.687519 2.304394 
1 1 1    4   10   57 o   33.900   0.7795   11.689   0.5191   12.582   0.6898   10.524   0.7883   35.425   0.9736   32.375   1.2175 3.049328 1.558937 
1 1 1    4   10   58 o   42.247   0.6339   17.918   0.5343   18.304   0.7353   17.486   0.7778   42.734   0.8603   41.759   0.9312 0.9747620 1.267787 
1 1 1    4   10   59 o   18.737   1.0903   3.5770   0.4046   3.8634   0.5504   3.2402   0.5968   19.576   1.4057   17.899   1.6672 1.677601 2.180688 
1 1 1    4   10   60 o   18.069   1.0140   3.3104   0.3633   3.3920   0.4868   3.2078   0.5459   18.335   1.3275   17.804   1.5332 0.5311737 2.028075 
1 1 1    4   10   61 o   15.642   1.1442   2.4879   0.3566   2.4891   0.5275   2.4869   0.4840   15.634   1.6868   15.650   1.5463 -0.1551819E-01 2.288364 
1 1 1    4   10   62 o   24.453   0.6047   6.0155   0.2953   6.4315   0.4206   5.6110   0.4148   25.291   0.8316   23.615   0.8782 1.675667 1.209427 
1 1 1    4   10   63 o   23.167   0.5792   5.3920   0.2681   5.1469   0.3699   5.6632   0.3891   22.614   0.8180   23.720   0.8202 -1.106823 1.158374 
1 1 1    4   10   64 o   20.920   0.5867   4.4103   0.2439   4.3757   0.3267   4.4538   0.3667   20.837   0.7839   21.003   0.8730 -0.1655407 1.173312 
1 1 1    4   10   65 o   12.002   0.8522   1.4743   0.2036   1.6576   0.2904   1.2973   0.2854   12.750   1.1388   11.254   1.2682 1.496569 1.704406 
1 1 1    4   10   66 o   18.924   0.6252   3.6121   0.2199   3.6939   0.3931   3.5749   0.2653   19.029   1.0328   18.819   0.7048 0.2097645 1.250399 
1 1 1    4   10   67 o   13.344   0.6063   1.8097   0.1616   1.7707   0.2223   1.8535   0.2354   13.196   0.8424   13.492   0.8723 -0.2967110 1.212636 
1 1 1    4   10   68 o   4.6683   1.1898   0.1973   0.1458   0.1040   0.1991   0.3054   0.2143   4.0268   1.6178   5.3098   1.7451 -1.283008 2.379625 
1 1 1    4   10   69 o   16.762   0.3901   2.8717   0.1290   3.0559   0.1727   2.6388   0.1941   17.396   0.4963   16.128   0.6018 1.267826 0.7801054 
1 1 1    4   10   70 o   8.2998   0.6881   0.7194   0.1135   0.7020   0.1515   0.7416   0.1713   8.2047   0.9234   8.3949   1.0205 -0.1902056 1.376239 
1 1 1    4   10   71 o   13.137   0.3838   1.7837   0.0987   1.9203   0.1304   1.6000   0.1512   13.764   0.4736   12.511   0.6041 1.253057 0.7676415 
1 1 1    4   10   72 o   10.650   0.4515   1.1679   0.0954   1.3767   0.1380   0.9771   0.1319   11.581   0.5957   9.7194   0.6787 1.861626 0.9030806 
1 1 1    4   10   73 o   3.8958   0.8832   0.1628   0.0895   0.0281   0.1282   0.2904   0.1249   2.8710   1.2352   4.9205   1.2626 -2.049520 1.766360 
1 1 1    4   10   74 o   3.9188   0.8920   0.1887   0.0799   0.1679   0.1161   0.2074   0.1101   3.7318   1.2840   4.1057   1.2386 -0.3739064 1.784070 
1 1 1    4   10   75 o   2.7199   0.8359   0.0242   0.0833   0.0011   0.1381   0.0374   0.1044   2.7618   1.2305   2.6779   1.1317 0.8392763E-01 1.671797 
1 1 1    4   10   76 o   3.0141   0.8102   0.0889   0.0703   0.0320   0.1112   0.1268   0.0907   2.7021   1.1561   3.3261   1.1354 -0.6239808 1.620337 
1 1 1    4   10   77 o   3.3376   0.7877   0.1295   0.0623   0.1014   0.0985   0.1483   0.0805   3.1169   1.1691   3.5583   1.0560 -0.4414749 1.575430 
1 1 1    4   10   78 f   1.9848   0.6452  -0.0410   0.0582  -0.0554   0.0912  -0.0312   0.0755   2.0273   0.9404   1.9423   0.8838 0.8493066E-01 1.290484 
1 1 1    4   10   79 o   3.0519   0.7208   0.1063   0.0523   0.0688   0.0904   0.1251   0.0641   2.7964   1.1017   3.3073   0.9299 -0.5109124 1.441635 
1 1 1    4   10   80 o   2.2982   0.6732   0.0288   0.0491   0.0293   0.0819   0.0285   0.0614   2.4134   1.0103   2.1830   0.8900 0.2304826 1.346410 
1 1 1    4   10   81 o   1.9910   0.6087  -0.0019   0.0439   0.0268   0.0695  -0.0210   0.0567   2.2617   0.9376   1.7202   0.7765 0.5415398 1.217367 
1 1 1    4   11    0 o  509.809   2.5719  2599.93   37.082  2599.93   37.082  2599.93   37.082  509.809   3.6373  509.809   3.6373 0.000000 0.000000 
1 1 1    4   11    1 o  313.079   1.9911  980.432   12.386  980.200   18.610  980.616   16.596  313.042   2.9724  313.117   2.6501 -0.7461548E-01 3.982275 
1 1 1    4   11    2 o  503.346   2.7809  2534.66   27.995  2528.37   39.491  2541.01   39.692  502.719   3.9278  503.974   3.9379 -1.254517 5.561852 
1 1 1    4   11    3 o  112.427   1.6141  125.977   3.6228  118.803   4.9483  134.266   5.3187  108.989   2.2701  115.865   2.2952 -6.875847 3.228210 
1 1 1    4   11    4 o  168.014   1.3995  282.279   4.7021  277.336   6.6105  287.341   6.6899  166.525   1.9848  169.502   1.9734 -2.977417 2.798903 
1 1 1    4   11    5 o  148.728   1.5994  221.388   4.7516  224.704   6.5848  217.786   6.8633  149.891   2.1965  147.565   2.3255 2.326721 3.198865 
1 1 1    4   11    6 o  588.277   3.2102  3462.60   37.769  3457.49   53.276  3467.77   53.553  587.841   4.5315  588.713   4.5483 -0.8720093 6.420413 
1 1 1    4   11    7 o  582.423   3.1800  3393.72   37.041  3415.98   52.721  3372.02   52.052  584.308   4.5114  580.538   4.4831 3.769836 6.360087 
1 1 1    4   11    8 o  469.319   2.6104  2203.35   24.502  2201.23   34.546  2205.50   34.758  469.092   3.6822  469.547   3.7012 -0.4546814 5.220856 
1 1 1    4   11    9 o  259.144   1.6439  671.639   8.5200  676.648   12.066  666.658   12.032  260.108   2.3194  258.180   2.3302 1.927429 3.287783 
1 1 1    4   11   10 o  238.934   1.8394  569.676   8.5650  565.240   10.924  576.754   13.799  237.734   2.2976  240.135   2.8731 -2.401016 3.678810 
1 1 1    4   11   11 o  221.819   1.3743  492.007   6.0962  497.073   8.6924  487.104   8.5520  222.942   1.9495  220.696   1.9375 2.246750 2.748513 
1 1 1    4   11   12 o  229.865   1.5598  528.552   7.1642  531.319   9.9341  525.553   10.342  230.493   2.1550  229.238   2.2557 1.255035 3.119610 
1 1 1    4   11   13 o  644.974   3.5765  4155.83   45.065  4189.94   72.037  4133.91   57.763  647.112   5.5661  642.835   4.4928 4.277283 7.153075 
1 1 1    4   11   14 o  400.579   2.1140  1603.32   16.898  1582.58   23.066  1627.34   24.827  397.788   2.8993  403.370   3.0774 -5.581757 4.228030 
1 1 1    4   11   15 o  436.325   2.2238  1903.88   19.404  1888.72   27.212  1919.55   27.676  434.559   3.1310  438.091   3.1587 -3.531799 4.447536 
1 1 1    4   11   16 o  256.526   1.5805  657.387   8.0891  668.119   11.903  648.177   11.027  258.469   2.3026  254.583   2.1656 3.885330 3.161005 
1 1 1    4   11   17 o  385.033   2.2516  1479.31   16.888  1467.75   21.524  1497.82   27.239  383.088   2.8093  386.978   3.5194 -3.889618 4.503159 
1 1 1    4   11   18 o  368.387   2.0043  1357.27   14.767  1358.39   20.940  1356.15   20.828  368.539   2.8410  368.235   2.8281 0.3038025 4.008632 
1 1 1    4   11   19 o  433.785   2.3114  1881.62   19.969  1877.50   27.020  1886.58   29.643  433.265   3.1182  434.304   3.4126 -1.039154 4.622710 
1 1 1    4   11   20 o  181.574   2.1361  327.231   7.4516  320.917   9.2793  338.697   12.504  179.130   2.5901  184.017   3.3975 -4.887161 4.272171 
1 1 1    4   11   21 o  556.811   2.8275  3101.53   31.460  3098.42   45.435  3104.40   43.605  556.538   4.0819  557.083   3.9137 -0.5449219 5.654985 
1 1 1    4   11   22 o  349.216   1.8289  1219.65   12.773  1224.65   18.177  1214.76   17.953  349.923   2.5972  348.508   2.5758 1.415039 3.657886 
1 1 1    4   11   23 o  625.549   3.0855  3914.56   38.599  3943.04   55.058  3887.05   54.127  627.784   4.3851  623.314   4.3419 4.469971 6.171009 
1 1 1    4   11   24 o  188.084   1.7774  354.027   6.6002  352.472   10.171  355.158   8.6750  187.724   2.7089  188.443   2.3018 -0.7191162 3.554769 
1 1 1    4   11   25 o  179.878   1.3712  323.777   4.8936  325.063   6.5284  322.129   7.3932  180.287   1.8106  179.469   2.0597 0.8176575 2.742370 
1 1 1    4   11   26 o  161.374   1.3220  260.337   4.2649  271.101   6.0925  249.994   5.9723  164.644   1.8502  158.104   1.8887 6.539612 2.643959 
1 1 1    4   11   27 o  267.070   1.5450  713.327   8.2209  712.897   11.147  713.840   12.173  266.983   2.0876  267.156   2.2782 -0.1730957 3.090036 
1 1 1    4   11   28 o  146.875   1.7652  216.715   5.0200  219.631   6.3709  211.941   8.1529  148.188   2.1496  145.562   2.8005 2.625687 3.530386 
1 1 1    4   11   29 o  115.459   1.1988  133.189   2.7630  135.396   4.0483  131.265   3.7803  116.353   1.7397  114.565   1.6499 1.788063 2.397606 
1 1 1    4   11   30 o  259.414   1.4227  672.988   7.3806  680.177   10.523  666.028   10.354  260.777   2.0177  258.051   2.0062 2.726288 2.845367 
1 1 1    4   11   31 o  245.251   1.3818  601.398   6.7691  597.722   9.3231  605.496   9.8440  244.460   1.9069  246.042   2.0005 -1.582047 2.763694 
1 1 1    4   11   32 o   36.009   2.4173   13.007   1.7342   14.341   2.4555   11.680   2.4496   37.857   3.2432   34.162   3.5853 3.694984 4.834557 
1 1 1    4   11   33 o  104.272   1.2193  108.993   2.5005  110.104   3.2621  107.410   3.8938  104.920   1.5546  103.624   1.8788 1.296356 2.438547 
1 1 1    4   11   34 f  126.892   1.2591  160.925   3.1833  162.645   4.7224  159.493   4.3095  127.511   1.8518  126.273   1.7064 1.238182 2.518121 
1 1 1    4   11   35 o   47.472   1.5059   22.537   1.4153   22.480   1.8721   22.613   2.1622   47.403   1.9747   47.540   2.2741 -0.1375198 3.011836 
1 1 1    4   11   36 o  101.099   0.8801  102.229   1.7793  103.869   2.5229  100.605   2.5099  101.906   1.2378  100.292   1.2513 1.614159 1.760117 
1 1 1    4   11   37 o   14.869   3.2223   2.2163   1.0490   2.3750   1.4797   2.0558   1.4874   15.289   4.5252   14.449   4.5886 0.8394623 6.444549 
1 1 1    4   11   38 o   85.703   0.8573   73.321   1.4675   70.795   2.0122   76.191   2.1449   84.130   1.1959   87.276   1.2288 -3.146210 1.714668 
1 1 1    4   11   39 o  189.950   1.1276  360.939   4.2832  364.983   6.1103  357.032   6.0057  190.996   1.5996  188.904   1.5896 2.091202 2.255111 
1 1 1    4   11   40 o  135.168   0.9204  182.784   2.4881  181.940   3.5223  183.624   3.5150  134.857   1.3060  135.480   1.2972 -0.6230011 1.840740 
1 1 1    4   11   41 o  149.768   0.9463  224.483   2.8327  226.502   3.9501  222.345   4.0646  150.463   1.3126  149.073   1.3633 1.389877 1.892501 
1 1 1    4   11   42 o   57.261   0.7512   32.752   0.8564   33.292   1.2786   32.312   1.1532   57.688   1.1082   56.834   1.0146 0.8533440 1.502494 
1 1 1    4   11   43 o   70.343   0.6567   49.479   0.9237   50.829   1.3197   48.182   1.2934   71.283   0.9257   69.403   0.9318 1.880539 1.313453 
1 1 1    4   11   44 o   7.6846   2.0383   0.1305   0.4809  -0.5253   0.6446   0.9540   0.7223   5.4672   2.5220   9.9021   3.2029 -4.434974 4.076675 
1 1 1    4   11   45 f  165.458   0.9510  273.957   3.1464  272.583   4.3977  275.397   4.5036  165.034   1.3324  165.881   1.3575 -0.8471527 1.902092 
1 1 1    4   11   46 o   23.326   0.8337   5.5872   0.3680   5.9269   0.4600   4.9836   0.6131   24.340   0.9450   22.313   1.3739 2.026672 1.667485 
1 1 1    4   11   47 o   47.999   0.5424   23.007   0.4742   22.949   0.5639   23.146   0.8766   47.900   0.5886   48.099   0.9113 -0.1990662 1.084854 
1 1 1    4   11   48 o   24.587   1.6508   5.9951   0.8063   5.1673   1.0795   7.0397   1.2127   22.689   2.3789   26.486   2.2894 -3.797192 3.301593 
1 1 1    4   11   49 o   10.946   2.7177   1.0692   0.7405   1.2573   0.9922   0.8326   1.1127   11.404   3.7552   10.487   3.9297 0.9165850 5.435466 
1 1 1    4   11   50 o   44.286   0.9486   19.737   0.8349   20.645   1.1356   18.668   1.2318   45.405   1.2505   43.167   1.4268 2.237156 1.897261 
1 1 1    4   11   51 f   42.679   0.9202   18.378   0.7779   19.382   1.0483   17.147   1.1605   43.992   1.1915   41.366   1.4027 2.626236 1.840448 
1 1 1    4   11   52 o   41.363   0.8892   17.184   0.7306   17.540   0.9837   16.748   1.0911   41.846   1.1754   40.880   1.3345 0.9655571 1.778319 
1 1 1    4   11   53 o   70.532   0.7061   49.892   0.9935   50.990   1.3663   48.660   1.4472   71.361   0.9573   69.703   1.0381 1.657204 1.412174 
1 1 1    4   11   54 o   21.497   1.3133   4.6470   0.5560   4.6431   0.7257   4.6526   0.8651   21.496   1.6880   21.497   2.0123 -0.2117157E-03 2.626522 
1 1 1    4   11   55 o   60.734   0.6591   37.011   0.7979   37.773   1.0909   36.134   1.1700   61.412   0.8882   60.056   0.9741 1.356400 1.318259 
1 1 1    4   11   56 o   27.014   0.9495   7.4319   0.5039   7.9975   0.6693   6.6921   0.7655   28.230   1.1855   25.798   1.4836 2.432112 1.899023 
1 1 1    4   11   57 o   51.756   0.6131   26.893   0.6308   27.296   0.8507   26.401   0.9403   52.194   0.8150   51.317   0.9161 0.8762703 1.226163 
1 1 1    4   11   58 o   65.452   0.5722   42.847   0.7460   41.961   1.0063   43.928   1.1117   64.708   0.7776   66.195   0.8397 -1.487244 1.144421 
1 1 1    4   11   59 o   21.368   0.8991   4.6672   0.3753   4.9591   0.4905   4.2553   0.5827   22.205   1.1046   20.531   1.4190 1.674179 1.798206 
1 1 1    4   11   60 o   21.742   0.8355   4.7843   0.3611   4.9723   0.4903   4.5614   0.5337   22.222   1.1031   21.262   1.2551 0.9595413 1.670991 
1 1 1    4   11   61 o   16.432   1.0521   2.7358   0.3450   2.8549   0.5089   2.6346   0.4692   16.756   1.5186   16.107   1.4565 0.6485863 2.104200 
1 1 1    4   11   62 o   15.946   0.9107   2.6355   0.2839   2.9942   0.3824   2.1948   0.4238   17.211   1.1108   14.681   1.4434 2.529335 1.821329 
1 1 1    4   11   63 o   13.645   0.9540   1.9284   0.2562   2.1579   0.3480   1.6570   0.3785   14.574   1.1940   12.716   1.4883 1.858203 1.908058 
1 1 1    4   11   64 o   33.146   0.4168   11.037   0.2762   10.951   0.3847   11.129   0.3967   33.014   0.5826   33.277   0.5961 -0.2628784 0.8335369 
1 1 1    4   11   65 o   20.008   0.5027   4.0426   0.2009   4.2349   0.2822   3.8449   0.2861   20.497   0.6883   19.520   0.7329 0.9770775 1.005484 
1 1 1    4   11   66 o   15.287   0.5724   2.3649   0.1747   2.3052   0.2395   2.4329   0.2556   15.085   0.7937   15.489   0.8250 -0.4043303 1.144851 
1 1 1    4   11   67 o   7.7136   1.1490   0.6616   0.1724   0.5808   0.2657   0.7203   0.2266   7.1546   1.8454   8.2725   1.3696 -1.117914 2.298070 
1 1 1    4   11   68 o   23.491   0.4776   5.6309   0.2233   5.2273   0.3235   5.9981   0.3087   22.662   0.7138   24.320   0.6346 -1.658157 0.9551215 
1 1 1    4   11   69 o   5.0984   1.0965   0.2810   0.1330   0.1181   0.1883   0.4429   0.1878   3.9701   1.5816   6.2267   1.5192 -2.256540 2.193049 
1 1 1    4   11   70 o   4.1273   1.1122   0.1543   0.1263   0.1141   0.1657   0.2099   0.1951   3.7673   1.4892   4.4873   1.6524 -0.7199843 2.224422 
1 1 1    4   11   71 o   10.432   0.4665   1.1186   0.0963   1.1142   0.1275   1.1245   0.1471   10.428   0.6111   10.435   0.7050 -0.6583214E-02 0.9330264 
1 1 1    4   11   72 o   10.678   0.4396   1.1811   0.0928   1.2024   0.1233   1.1532   0.1411   10.817   0.5699   10.540   0.6694 0.2768631 0.8791344 
1 1 1    4   11   73 o   8.0215   0.5121   0.6816   0.0821   0.6701   0.1145   0.6937   0.1179   7.9550   0.7198   8.0880   0.7287 -0.1329527 1.024242 
1 1 1    4   11   74 o   3.2755   0.8716   0.1086   0.0796   0.1616   0.1157   0.0610   0.1096   3.6765   1.2800   2.8745   1.1835 0.8020687 1.743270 
1 1 1    4   11   75 o   4.1820   0.8192   0.2109   0.0714   0.2450   0.1025   0.1787   0.0996   4.5179   1.1350   3.8462   1.1817 0.6717615 1.638461 
1 1 1    4   11   76 o   7.2789   0.4037   0.5524   0.0586   0.5342   0.0852   0.5687   0.0808   7.1524   0.5955   7.4054   0.5452 -0.2530146 0.8073938 
1 1 1    4   11   77 o   5.6210   0.5086   0.3380   0.0564   0.3242   0.0858   0.3485   0.0749   5.4890   0.7813   5.7530   0.6512 -0.2640462 1.017101 
1 1 1    4   11   78 o   3.1727   0.7439   0.1134   0.0545   0.1182   0.0847   0.1100   0.0711   3.2288   1.0974   3.1167   1.0045 0.1121314 1.487749 
1 1 1    4   11   79 o   2.9395   0.6827   0.0974   0.0512   0.0187   0.0877   0.1382   0.0632   2.3984   1.0263   3.4807   0.9006 -1.082289 1.365371 
1 1 1    4   11   80 o   1.8822   0.6228  -0.0458   0.0519  -0.0793   0.1040  -0.0348   0.0598   2.0798   0.9764   1.6845   0.7735 0.3953359 1.245607 
1 1 1    4   12    0 o  554.424   2.7747  3074.91   43.507  3074.91   43.507  3074.91   43.507  554.424   3.9241  554.424   3.9241 0.000000 0.000000 
1 1 1    4   12    1 o  530.022   2.7810  2810.27   29.480  2802.91   41.563  2817.72   41.819  529.324   3.9260  530.721   3.9399 -1.396423 5.562044 
1 1 1    4   12    2 o  535.016   2.6858  2863.42   28.739  2867.80   40.728  2859.08   40.558  535.423   3.8034  534.609   3.7933 0.8137207 5.371643 
1 1 1    4   12    3 o  297.202   1.6477  882.972   9.7900  897.686   14.092  869.245   13.611  299.594   2.3518  294.811   2.3084 4.783417 3.295439 
1 1 1    4   12    4 o  602.025   2.9978  3625.74   36.094  3640.46   51.308  3611.32   50.784  603.233   4.2528  600.816   4.2263 2.417175 5.995624 
1 1 1    4   12    5 o  192.279   1.4551  369.502   5.5934  377.705   8.0593  361.878   7.7691  194.337   2.0735  190.222   2.0421 4.114990 2.910294 
1 1 1    4   12    6 o  492.279   2.7281  2424.13   26.859  2432.32   38.139  2416.07   37.831  493.104   3.8672  491.455   3.8489 1.648499 5.456111 
1 1 1    4   12    7 o  168.953   1.4847  285.480   5.0168  285.863   7.0716  285.091   7.1183  169.067   2.0913  168.838   2.1080 0.2285156 2.969432 
1 1 1    4   12    8 f  138.674   1.4649  192.156   4.0519  194.494   5.9692  190.159   5.5179  139.455   2.1402  137.893   2.0008 1.562119 2.929776 
1 1 1    4   12    9 o  705.896   3.8153  4985.46   53.862  5008.55   76.605  4962.90   75.747  707.511   5.4137  704.282   5.3776 3.229065 7.630665 
1 1 1    4   12   10 f  206.144   1.5735  424.482   6.4817  413.253   8.9449  436.899   9.4056  203.277   2.2002  209.012   2.2500 -5.734360 3.146954 
1 1 1    4   12   11 o  642.075   3.4846  4124.33   44.747  4134.65   63.400  4114.09   63.164  642.876   4.9310  641.275   4.9248 1.600769 6.969107 
1 1 1    4   12   12 o  500.830   2.7666  2508.21   27.705  2540.58   39.713  2477.52   38.669  503.976   3.9400  497.684   3.8849 6.291901 5.533160 
1 1 1    4   12   13 o  601.533   3.3647  3619.25   40.414  3628.61   58.882  3610.92   55.570  602.262   4.8884  600.804   4.6246 1.458008 6.729307 
1 1 1    4   12   14 o  288.176   1.9803  829.213   11.310  840.396   17.246  820.774   14.981  289.875   2.9747  286.476   2.6147 3.399384 3.960515 
1 1 1    4   12   15 o  186.783   1.3496  348.852   5.0414  352.573   7.1859  345.246   7.0747  187.764   1.9136  185.802   1.9038 1.961319 2.699299 
1 1 1    4   12   16 o  242.914   1.7789  589.706   8.5393  587.367   11.232  592.909   13.146  242.346   2.3173  243.483   2.6996 -1.136871 3.557719 
1 1 1    4   12   17 o  384.324   1.9925  1476.19   15.305  1504.85   22.127  1449.90   21.192  387.897   2.8521  380.750   2.7830 7.147064 3.984922 
1 1 1    4   12   18 o  342.084   1.8087  1170.36   12.374  1167.95   17.489  1172.76   17.511  341.733   2.5588  342.436   2.5568 -0.7028809 3.617338 
1 1 1    4   12   19 o  567.422   2.8854  3221.35   32.731  3242.74   45.720  3198.86   46.878  569.358   4.0151  565.486   4.1450 3.871582 5.770765 
1 1 1    4   12   20 o  923.669   4.5089  8538.04   83.284  8465.44  116.612  8613.63  118.985  919.667   6.3399  927.672   6.4131 -8.005249 9.017892 
1 1 1    4   12   21 f  237.059   1.4790  561.845   6.9732  563.765   10.436  560.296   9.3723  237.423   2.1979  236.694   1.9798 0.7290039 2.958083 
1 1 1    4   12   22 o  251.004   1.4495  629.845   7.2742  639.480   10.449  620.782   10.133  252.865   2.0660  249.142   2.0336 3.723755 2.898972 
1 1 1    4   12   23 o  439.367   2.2247  1930.68   19.547  1915.02   27.393  1946.93   27.901  437.552   3.1303  441.182   3.1621 -3.629944 4.449422 
1 1 1    4   12   24 o  177.001   1.2472  313.263   4.4146  309.539   6.1871  317.125   6.3009  175.930   1.7584  178.072   1.7692 -2.142715 2.494389 
1 1 1    4   12   25 o  299.461   1.8377  894.639   10.845  883.758   14.131  910.227   16.914  297.256   2.3770  301.665   2.8034 -4.409027 3.675481 
1 1 1    4   12   26 o  266.095   1.4827  708.165   7.8910  709.784   11.166  706.549   11.154  266.399   2.0956  265.791   2.0982 0.6077881 2.965494 
1 1 1    4   12   27 o  159.162   1.4529  253.426   4.6042  252.704   6.8382  254.026   6.2272  158.953   2.1510  159.371   1.9537 -0.4175262 2.905818 
1 1 1    4   12   28 o  168.826   1.1852  285.057   4.0016  288.039   5.6637  282.085   5.6546  169.707   1.6687  167.944   1.6835 1.763092 2.370356 
1 1 1    4   12   29 o  252.579   1.3992  638.065   7.0680  641.110   10.025  635.056   9.9662  253.178   1.9799  251.980   1.9776 1.198196 2.798383 
1 1 1    4   12   30 o  256.792   1.9350  658.297   9.6059  665.085   15.792  654.310   12.102  257.827   3.0624  255.756   2.3660 2.071121 3.869962 
1 1 1    4   12   31 f  249.913   1.5307  624.379   7.6486  641.905   10.977  607.838   10.664  253.320   2.1665  246.506   2.1630 6.813477 3.061441 
1 1 1    4   12   32 o   37.103   2.2405   13.907   1.6466   15.583   2.2806   12.083   2.3797   39.461   2.8897   34.744   3.4247 4.717701 4.480913 
1 1 1    4   12   33 o  126.174   0.9977  159.295   2.5160  165.733   3.5581  152.856   3.5583  128.726   1.3821  123.622   1.4392 5.103027 1.995318 
1 1 1    4   12   34 o  278.138   1.4860  774.116   8.2571  777.121   11.422  770.827   11.950  278.707   2.0492  277.570   2.1526 1.137360 2.972012 
1 1 1    4   12   35 o  256.026   1.3825  655.445   7.0690  662.346   10.297  649.294   9.7217  257.297   2.0011  254.755   1.9081 2.541916 2.764947 
1 1 1    4   12   36 o  216.455   1.2791  468.661   5.5366  474.447   7.9089  463.100   7.7533  217.765   1.8159  215.146   1.8019 2.618973 2.558188 
1 1 1    4   12   37 o  129.357   0.9354  167.364   2.4200  165.340   3.4013  169.439   3.4438  128.566   1.3228  130.150   1.3230 -1.584106 1.870875 
1 1 1    4   12   38 o  183.656   1.1114  337.384   4.0815  341.150   5.8411  333.790   5.7056  184.656   1.5816  182.655   1.5619 2.001495 2.222815 
1 1 1    4   12   39 o  103.077   0.8220  106.270   1.6941  105.780   2.3631  106.788   2.4299  102.833   1.1490  103.321   1.1759 -0.4880753 1.644056 
1 1 1    4   12   40 o  219.409   1.2480  481.821   5.4766  481.602   7.7327  482.041   7.7574  219.359   1.7626  219.458   1.7674 -0.9960938E-01 2.496067 
1 1 1    4   12   41 o  165.151   1.0064  272.983   3.3230  275.431   4.6478  270.423   4.7528  165.911   1.4007  164.392   1.4456 1.518372 2.012869 
1 1 1    4   12   42 o  182.052   1.0528  331.514   3.8310  326.850   5.3149  336.557   5.5271  180.722   1.4705  183.382   1.5070 -2.660355 2.105546 
1 1 1    4   12   43 f   42.142   0.8921   17.821   0.7306   17.559   1.1777   17.985   0.9315   41.887   1.4059   42.398   1.0985 -0.5108948 1.784130 
1 1 1    4   12   44 o   36.832   0.7330   13.587   0.5394   14.075   0.7554   13.079   0.7703   37.508   1.0070   36.156   1.0653 1.352596 1.465927 
1 1 1    4   12   45 o   89.161   0.5956   79.529   1.0621   80.024   1.4969   79.027   1.5072   89.440   0.8368   88.881   0.8479 0.5592194 1.191286 
1 1 1    4   12   46 o   67.291   0.6214   45.108   0.8321   43.508   1.1136   47.131   1.2520   65.947   0.8443   68.636   0.9121 -2.688820 1.242873 
1 1 1    4   12   47 o   91.280   0.6352   83.365   1.1596   83.258   1.6462   83.470   1.6339   91.222   0.9023   91.338   0.8944 -0.1163712 1.270462 
1 1 1    4   12   48 o   40.877   0.5324   16.629   0.4312   16.109   0.5682   17.335   0.6620   40.129   0.7080   41.626   0.7952 -1.497246 1.064717 
1 1 1    4   12   49 o   69.711   0.6226   48.446   0.8441   47.861   1.0717   49.403   1.3699   69.164   0.7748   70.258   0.9749 -1.094643 1.245273 
1 1 1    4   12   50 o   72.315   0.7667   52.173   1.1030   50.665   1.4766   54.077   1.6591   71.141   1.0378   73.490   1.1288 -2.348732 1.533403 
1 1 1    4   12   51 o   99.276   0.8125   98.549   1.6047   97.217   2.1547  100.208   2.4046   98.531   1.0934  100.021   1.2020 -1.489624 1.624918 
1 1 1    4   12   52 o   48.275   0.7960   23.225   0.7627   22.428   1.0108   24.279   1.1624   47.322   1.0680   49.228   1.1806 -1.905437 1.591996 
1 1 1    4   12   53 o   46.628   0.7716   21.812   0.7143   22.027   0.9567   21.542   1.0736   46.893   1.0201   46.363   1.1578 0.5299644 1.543111 
1 1 1    4   12   54 o   31.689   0.9187   10.136   0.5755   10.538   0.7669   9.6179   0.8705   32.421   1.1828   30.957   1.4060 1.464287 1.837320 
1 1 1    4   12   55 o   17.702   1.3968   3.1237   0.4899   2.9014   0.6418   3.4339   0.7582   16.964   1.8918   18.441   2.0557 -1.477377 2.793681 
1 1 1    4   12   56 o   31.059   0.8225   9.6965   0.5049   9.7715   0.6666   9.5956   0.7734   31.209   1.0680   30.908   1.2511 0.3007412 1.644982 
1 1 1    4   12   57 o   6.6165   1.9399   0.1333   0.4179   0.2052   0.5419   0.0279   0.6564   6.5908   2.6603   6.6423   2.8240 -0.5154371E-01 3.879720 
1 1 1    4   12   58 o   39.796   0.6157   15.919   0.4859   16.124   0.6484   15.657   0.7337   40.098   0.8085   39.495   0.9289 0.6029358 1.231499 
1 1 1    4   12   59 o   38.811   0.5683   15.169   0.4377   15.605   0.5885   14.630   0.6547   39.446   0.7460   38.176   0.8575 1.270309 1.136573 
1 1 1    4   12   60 o   15.983   1.0034   2.5823   0.3146   2.5553   0.4063   2.6226   0.4973   15.899   1.2778   16.067   1.5474 -0.1677771 2.006830 
1 1 1    4   12   61 o   12.790   1.2546   1.6798   0.3205   1.7574   0.4500   1.5999   0.4566   13.101   1.7173   12.480   1.8294 0.6207685 2.509115 
1 1 1    4   12   62 o   16.856   0.8182   2.8757   0.2736   2.8544   0.3641   2.9034   0.4148   16.798   1.0838   16.914   1.2262 -0.1164303 1.636493 
1 1 1    4   12   63 o   6.5311   1.4897   0.4220   0.2531   0.7022   0.3270   0.0029   0.3999   8.0165   2.0350   5.0458   2.1762 2.970705 2.979489 
1 1 1    4   12   64 o   14.690   0.8026   2.2701   0.2278   2.6071   0.3021   1.8258   0.3468   16.038   0.9417   13.341   1.2998 2.697121 1.605103 
1 1 1    4   12   65 o   12.000   0.8286   1.4848   0.1952   1.5198   0.2549   1.4352   0.3035   12.203   1.0445   11.796   1.2865 0.4062281 1.657149 
1 1 1    4   12   66 o   11.761   0.8334   1.4849   0.1875   1.8387   0.2549   1.0675   0.2768   13.415   0.9500   10.107   1.3695 3.308071 1.666782 
1 1 1    4   12   67 o   3.8923   1.1764   0.0255   0.1623   0.0733   0.2396  -0.0150   0.2207   4.1429   1.7309   3.6417   1.5938 0.5012286 2.352894 
1 1 1    4   12   68 f   15.072   0.6335   2.4295   0.1676   2.1554   0.3160   2.5368   0.1977   14.339   1.1020   15.805   0.6254 -1.465876 1.267080 
1 1 1    4   12   69 o   3.3774   1.0453  -0.0193   0.1372   0.0676   0.1980  -0.0996   0.1903   3.7451   1.5695   3.0098   1.3811 0.7353311 2.090671 
1 1 1    4   12   70 o   17.252   0.5500   3.1515   0.1851   2.6679   0.2796   3.5285   0.2469   15.968   0.8756   18.537   0.6659 -2.569536 1.100041 
1 1 1    4   12   71 o   6.1847   0.9111   0.4412   0.1091   0.3954   0.1539   0.4875   0.1548   5.8161   1.3479   6.5532   1.2263 -0.7370820 1.822247 
1 1 1    4   12   72 o   4.9751   0.9805   0.3047   0.1015   0.3328   0.1440   0.2771   0.1431   5.2140   1.3650   4.7363   1.4081 0.4777131 1.961062 
1 1 1    4   12   73 o   3.1274   0.9240   0.0739   0.0964   0.0703   0.1422   0.0770   0.1311   3.1400   1.3236   3.1147   1.2896 0.2526164E-01 1.847960 
1 1 1    4   12   74 o   2.8848   0.8534   0.0155   0.0894   0.1402   0.1319  -0.0904   0.1216   3.5370   1.3458   2.2325   1.0499 1.304484 1.706891 
1 1 1    4   12   75 o   6.3046   0.6549   0.4348   0.0774   0.6161   0.1178   0.2967   0.1028   7.5684   0.7783   5.0409   1.0536 2.527555 1.309882 
1 1 1    4   12   76 o   3.3769   0.8704   0.1069   0.0777   0.2078   0.1258   0.0448   0.0987   4.0737   1.3369   2.6801   1.1149 1.393583 1.740758 
1 1 1    4   12   77 f   2.5518   0.8006  -0.0406   0.0872  -0.1514   0.1221   0.0749   0.1246   2.0406   0.9861   3.0629   1.2615 -1.022250 1.601183 
1 1 1    4   12   78 o   2.1770   0.7187  -0.0724   0.0777  -0.0597   0.1114  -0.0843   0.1083   2.2440   1.0402   2.1100   0.9919 0.1339798 1.437321 
1 1 1    4   12   79 f   2.9439   0.8020   0.0817   0.0661   0.0669   0.0873   0.1015   0.1013   2.7586   1.0838   3.1292   1.1825 -0.3705587 1.604073 
1 1 1    4   12   80 o   4.4368   0.6830   0.2264   0.0588   0.2291   0.0814   0.2233   0.0852   4.4812   0.9380   4.3924   0.9931 0.8875799E-01 1.366058 
1 1 1    4   13    0 o  173.000   1.3649  299.411   6.6771  299.411   6.6771  299.411   6.6771  173.000   1.9303  173.000   1.9303 0.000000 0.000000 
1 1 1    4   13    1 o  621.010   3.0869  3857.96   38.340  3853.15   54.141  3862.80   54.301  620.622   4.3618  621.398   4.3692 -0.7763062 6.173800 
1 1 1    4   13    2 o  727.194   3.5850  5290.18   52.135  5328.63   74.352  5252.99   73.124  729.791   5.0941  724.596   5.0458 5.195007 7.170063 
1 1 1    4   13    3 o  299.731   1.8226  899.289   10.898  886.984   15.940  910.089   14.933  297.802   2.6762  301.659   2.4751 -3.856781 3.645286 
1 1 1    4   13    4 o  339.952   1.9032  1155.80   12.939  1151.30   18.219  1160.37   18.380  339.286   2.6849  340.618   2.6981 -1.332642 3.806329 
1 1 1    4   13    5 o  335.429   1.9872  1125.87   13.276  1131.81   18.000  1118.80   19.660  336.401   2.6754  334.457   2.9391 1.944000 3.974391 
1 1 1    4   13    6 o  341.786   2.3966  1166.76   16.363  1200.59   23.852  1136.68   22.489  346.459   3.4423  337.113   3.3355 9.346222 4.793248 
1 1 1    4   13    7 f   60.711   2.0295   36.865   2.4642   37.126   3.4836   36.603   3.4863   60.927   2.8589   60.496   2.8814 0.4305801 4.059025 
1 1 1    4   13    8 o  535.613   2.6867  2869.20   28.778  2848.39   40.356  2890.72   41.049  533.639   3.7812  537.588   3.8179 -3.948792 5.373423 
1 1 1    4   13    9 o  404.033   2.4155  1632.07   19.512  1656.12   28.051  1609.53   27.159  406.915   3.4468  401.151   3.3851 5.764191 4.831079 
1 1 1    4   13   10 o  554.776   3.0432  3078.34   33.762  3101.38   48.169  3056.10   47.336  556.815   4.3254  552.737   4.2820 4.078003 6.086396 
1 1 1    4   13   11 o  210.369   1.8010  442.310   7.5732  450.645   10.934  434.624   10.500  212.273   2.5754  208.466   2.5184 3.806793 3.602047 
1 1 1    4   13   12 o  638.429   3.6822  4069.84   46.573  4134.01   71.163  4021.76   61.596  642.804   5.5353  634.053   4.8573 8.750977 7.364339 
1 1 1    4   13   13 f  652.643   3.7344  4260.19   48.731  4308.43   69.894  4214.56   67.978  656.234   5.3254  649.051   5.2367 7.183228 7.468794 
1 1 1    4   13   14 o  535.651   2.9406  2869.75   31.500  2891.94   44.905  2848.25   44.198  537.689   4.1758  533.613   4.1414 4.075562 5.881172 
1 1 1    4   13   15 o  828.555   4.3467  6870.00   71.955  6878.03   99.541  6861.21  104.133  829.074   6.0032  828.035   6.2879 1.039673 8.693454 
1 1 1    4   13   16 o  425.429   2.6912  1806.99   22.640  1788.14   29.785  1832.79   34.842  422.815   3.5222  428.044   4.0699 -5.228973 5.382406 
1 1 1    4   13   17 o  657.069   3.5592  4319.29   46.769  4295.23   65.651  4344.09   66.642  655.212   5.0099  658.925   5.0569 -3.713013 7.118353 
1 1 1    4   13   18 o  705.755   3.8060  4983.63   53.717  4950.41   75.367  5017.93   76.583  703.367   5.3576  708.143   5.4073 -4.776123 7.612007 
1 1 1    4   13   19 o  410.067   2.2048  1681.73   18.080  1693.85   25.823  1670.08   25.322  411.515   3.1375  408.619   3.0985 2.896057 4.409616 
1 1 1    4   13   20 o  322.847   2.4843  1042.64   16.041  1039.96   22.690  1045.31   22.680  322.432   3.5186  323.262   3.5080 -0.8293457 4.968537 
1 1 1    4   13   21 o  540.593   2.8259  2923.18   30.413  2928.52   45.246  2918.78   41.078  541.032   4.1814  540.154   3.8024 0.8787842 5.651771 
1 1 1    4   13   22 f  518.187   2.6495  2686.28   27.433  2684.50   39.661  2687.91   37.985  518.018   3.8281  518.356   3.6640 -0.3373413 5.299011 
1 1 1    4   13   23 o  184.117   1.3081  338.910   4.8118  341.429   6.9786  336.628   6.6437  184.769   1.8885  183.466   1.8106 1.303009 2.616219 
1 1 1    4   13   24 o  224.881   1.3931  505.890   6.2628  510.266   8.7527  501.300   8.9651  225.878   1.9375  223.884   2.0022 1.994019 2.786145 
1 1 1    4   13   25 o  464.314   2.5220  2154.28   23.133  2140.86   30.380  2172.80   35.686  462.611   3.2835  466.018   3.8288 -3.407501 5.043946 
1 1 1    4   13   26 o  429.342   2.1728  1843.91   18.657  1835.41   26.229  1852.62   26.543  428.341   3.0617  430.343   3.0839 -2.002014 4.345652 
1 1 1    4   13   27 o  529.101   2.6278  2800.24   27.800  2837.99   39.890  2764.58   38.764  532.565   3.7451  525.637   3.6873 6.928223 5.255684 
1 1 1    4   13   28 o  106.134   1.2408  112.637   2.6329  113.590   3.7769  111.736   3.6724  106.571   1.7720  105.697   1.7372 0.8731232 2.481504 
1 1 1    4   13   29 o  133.802   1.1291  179.002   3.0209  176.403   4.2218  181.729   4.3243  132.807   1.5895  134.797   1.6040 -1.989914 2.258138 
1 1 1    4   13   30 o   40.762   2.3272   16.661   1.8934   15.770   2.7120   17.508   2.6446   39.696   3.4160   41.828   3.1613 -2.132126 4.654323 
1 1 1    4   13   31 o  293.852   1.5809  863.224   9.2753  874.541   13.551  853.250   12.722  295.660   2.2917  292.045   2.1782 3.614716 3.161705 
1 1 1    4   13   32 o  142.702   1.3843  203.275   3.9432  210.364   5.7969  197.171   5.3794  145.011   1.9988  140.392   1.9159 4.618698 2.768698 
1 1 1    4   13   33 o  224.326   1.3460  503.332   6.0373  499.879   8.4277  506.972   8.6528  223.537   1.8851  225.116   1.9218 -1.578613 2.692025 
1 1 1    4   13   34 o   57.479   1.5939   33.198   1.7702   33.605   2.2390   32.518   2.8910   57.956   1.9317   57.002   2.5359 0.9548569 3.187821 
1 1 1    4   13   35 o  165.380   1.1098  273.684   3.6694  276.838   5.1366  270.397   5.2438  166.355   1.5439  164.406   1.5948 1.948776 2.219641 
1 1 1    4   13   36 o  182.592   1.1333  333.396   4.1376  340.262   5.9333  326.896   5.7730  184.421   1.6086  180.764   1.5968 3.657654 2.266622 
1 1 1    4   13   37 o  177.733   1.1478  316.063   4.0799  314.378   5.7784  317.739   5.7612  177.260   1.6299  178.206   1.6165 -0.9457550 2.295555 
1 1 1    4   13   38 f   59.420   1.0747   35.331   1.2724   35.375   1.7272   35.278   1.8815   59.462   1.4524   59.377   1.5843 0.8434296E-01 2.149307 
1 1 1    4   13   39 o  213.724   1.1721  457.079   5.0096  460.700   7.1422  453.573   7.0285  214.556   1.6644  212.892   1.6507 1.664780 2.344173 
1 1 1    4   13   40 o  126.583   0.7953  160.284   2.0133  158.606   2.8354  161.990   2.8593  125.914   1.1259  127.251   1.1235 -1.336220 1.590557 
1 1 1    4   13   41 o  110.494   0.7298  122.005   1.6111  124.904   2.3407  119.395   2.2210  111.739   1.0474  109.249   1.0165 2.490761 1.459554 
1 1 1    4   13   42 o  159.919   0.8821  255.898   2.8213  255.391   3.9769  256.412   4.0031  159.760   1.2446  160.079   1.2504 -0.3187103 1.764238 
1 1 1    4   13   43 o   48.739   0.7358   23.766   0.7159   23.749   0.9831   23.784   1.0446   48.722   1.0089   48.757   1.0713 -0.3456116E-01 1.471545 
1 1 1    4   13   44 o   32.757   0.8304   10.700   0.5428   11.747   0.7922   9.7735   0.7453   34.263   1.1561   31.252   1.1924 3.010891 1.660842 
1 1 1    4   13   45 o   64.814   0.7959   42.048   1.0314   41.615   1.4722   42.465   1.4453   64.486   1.1415   65.142   1.1093 -0.6568298 1.591758 
1 1 1    4   13   46 o  125.925   0.7221  158.664   1.8172  158.382   2.5215  158.969   2.6212  125.810   1.0021  126.039   1.0398 -0.2296143 1.444106 
1 1 1    4   13   47 o  117.085   0.6849  137.285   1.6026  140.718   2.2405  133.689   2.2932  118.586   0.9447  115.583   0.9920 3.003609 1.369852 
1 1 1    4   13   48 o   20.138   1.0902   4.0820   0.4363   4.2604   0.5927   3.8710   0.6446   20.623   1.4369   19.653   1.6400 0.9703083 2.180373 
1 1 1    4   13   49 o   20.284   0.9050   4.1497   0.3595   4.2708   0.4672   3.9739   0.5628   20.653   1.1310   19.915   1.4131 0.7376976 1.809965 
1 1 1    4   13   50 o   45.798   0.4841   20.994   0.4432   21.386   0.6218   20.590   0.6319   46.233   0.6724   45.364   0.6965 0.8693619 0.9681172 
1 1 1    4   13   51 o   29.195   0.4793   8.3299   0.1876   8.2626   0.2006   8.7989   0.5295   28.742   0.3490   29.648   0.8929 -0.9054966 0.9586979 
1 1 1    4   13   52 o   34.437   0.9571   11.881   0.6553   11.785   0.8788   12.000   0.9836   34.286   1.2816   34.588   1.4218 -0.3020554 1.914184 
1 1 1    4   13   53 o   47.495   0.7408   22.583   0.6993   22.439   0.9367   22.764   1.0511   47.329   0.9895   47.661   1.1027 -0.3314171 1.481593 
1 1 1    4   13   54 o   25.528   1.0802   6.5286   0.5461   6.4076   0.7203   6.6921   0.8373   25.259   1.4259   25.797   1.6229 -0.5381279 2.160313 
1 1 1    4   13   55 o   36.667   0.7617   13.504   0.5534   13.615   0.7359   13.359   0.8396   36.850   0.9985   36.485   1.1506 0.3650169 1.523421 
1 1 1    4   13   56 o   8.7549   2.1041   0.7384   0.4420   0.8571   0.5791   0.5727   0.6841   9.1574   2.8559   8.3524   3.0909 0.8049679 4.208288 
1 1 1    4   13   57 o   46.960   0.5932   22.186   0.5541   22.913   0.7528   21.327   0.8185   47.810   0.7872   46.110   0.8875 1.699669 1.186377 
1 1 1    4   13   58 o   31.634   0.6641   10.042   0.4156   9.9922   0.5482   10.109   0.6374   31.552   0.8687   31.716   1.0048 -0.1644745 1.328272 
1 1 1    4   13   59 f   21.002   0.8345   4.4554   0.3455   4.4929   0.4532   4.4032   0.5340   21.123   1.0727   20.881   1.2786 0.2421455 1.668986 
1 1 1    4   13   60 o   8.0772   1.7676   0.6698   0.3159   0.5330   0.4234   0.8418   0.4746   7.3105   2.4530   8.8440   2.5456 -1.533549 3.535180 
1 1 1    4   13   61 o   10.742   1.3736   1.2928   0.2741   1.5729   0.3574   0.8931   0.4269   12.425   1.4383   9.0584   2.3405 3.366956 2.747109 
1 1 1    4   13   62 o   19.072   0.7392   3.7111   0.2798   4.0417   0.3852   3.3420   0.4070   19.996   0.9633   18.148   1.1214 1.847698 1.478346 
1 1 1    4   13   63 o   13.572   0.9870   1.9152   0.2603   1.9983   0.3356   1.7898   0.4124   13.994   1.1993   13.150   1.5680 0.8433828 1.974050 
1 1 1    4   13   64 o   21.416   0.5487   4.6941   0.2286   4.9196   0.2955   4.3574   0.3610   22.094   0.6686   20.738   0.8703 1.356493 1.097485 
1 1 1    4   13   65 o   20.074   0.5184   4.1152   0.2044   4.3159   0.2691   3.8415   0.3143   20.682   0.6506   19.466   0.8073 1.216356 1.036861 
1 1 1    4   13   66 o   12.808   0.7477   1.7510   0.1845   2.0990   0.2490   1.3274   0.2747   14.333   0.8685   11.283   1.2174 3.050015 1.495443 
1 1 1    4   13   67 o   10.358   0.8528   1.1315   0.1760   1.2358   0.2481   1.0258   0.2497   10.867   1.1413   9.8497   1.2675 1.017262 1.705671 
1 1 1    4   13   68 o   3.9460   1.2173   0.0139   0.1786   0.0656   0.2786  -0.0221   0.2327   4.2532   1.8251   3.6387   1.6113 0.6144667 2.434619 
1 1 1    4   13   69 o   5.6525   1.3540   0.3818   0.1817   0.4482   0.2745   0.3299   0.2425   6.0023   1.9751   5.3026   1.8526 0.6997013 2.707990 
1 1 1    4   13   70 o   17.471   0.5176   3.1614   0.1806   3.1473   0.2622   3.1740   0.2491   17.417   0.7527   17.525   0.7106 -0.1082058 1.035121 
1 1 1    4   13   71 o   3.4767   1.0730   0.0407   0.1407  -0.0564   0.2401   0.0915   0.1737   3.3894   1.5535   3.5639   1.4804 -0.1744931 2.145912 
1 1 1    4   13   72 o   12.061   0.6480   1.6411   0.1503   1.2694   0.2246   1.9426   0.2022   10.610   1.0582   13.513   0.7483 -2.903489 1.296094 
1 1 1    4   13   73 o   8.2149   0.8862   0.8739   0.1268   0.5443   0.1992   1.0987   0.1645   6.3586   1.5731   10.071   0.8167 -3.712637 1.772465 
1 1 1    4   13   74 o   2.9514   0.9418  -0.0121   0.1206  -0.0961   0.1864   0.0486   0.1583   2.7776   1.3044   3.1251   1.3588 -0.3474722 1.883562 
1 1 1    4   13   75 o   3.7137   1.0034   0.1562   0.1060   0.2076   0.1493   0.1041   0.1505   4.0528   1.4500   3.3747   1.3874 0.6781237 2.006816 
1 1 1    4   13   76 o   4.8707   0.8812   0.2921   0.0861   0.3083   0.1256   0.2776   0.1184   4.9929   1.2572   4.7484   1.2351 0.2445025 1.762365 
1 1 1    4   13   77 o   2.2744   0.7447  -0.0577   0.0796  -0.0507   0.1211  -0.0630   0.1057   2.3827   1.0969   2.1661   1.0076 0.2165668 1.489407 
1 1 1    4   13   78 o   2.2687   0.7136  -0.0149   0.0666  -0.0712   0.1044   0.0237   0.0865   2.1167   0.9909   2.4206   1.0272 -0.3038452 1.427191 
1 1 1    4   13   79 o   4.5755   0.5734   0.2346   0.0495   0.2059   0.0778   0.2540   0.0641   4.2400   0.9427   4.9111   0.6529 -0.6710801 1.146703 
1 1 1    4   14    0 o  418.740   2.2667  1753.89   26.843  1753.89   26.843  1753.89   26.843  418.740   3.2056  418.740   3.2056 0.000000 0.000000 
1 1 1    4   14    1 o  652.193   3.2324  4254.77   42.161  4278.50   59.994  4231.62   59.261  653.988   4.5868  650.398   4.5557 3.590881 6.464767 
1 1 1    4   14    2 o  443.899   2.3752  1970.74   21.086  1962.00   29.657  1979.68   29.985  442.903   3.3480  444.894   3.3699 -1.990997 4.750315 
1 1 1    4   14    3 f  634.893   3.1519  4032.03   40.021  4014.60   56.291  4049.85   56.910  633.506   4.4428  636.280   4.4721 -2.773865 6.303828 
1 1 1    4   14    4 o  851.386   4.1725  7252.28   71.044  7214.31   99.856  7291.20  101.098  849.131   5.8799  853.641   5.9216 -4.509399 8.344940 
1 1 1    4   14    5 o  436.501   2.6623  1905.55   23.196  1909.15   33.898  1902.39   31.809  436.885   3.8795  436.116   3.6469 0.7684937 5.324526 
1 1 1    4   14    6 o  165.489   1.3103  273.712   4.3353  281.459   6.2233  266.407   6.0427  167.763   1.8548  163.215   1.8512 4.547485 2.620508 
1 1 1    4   14    7 f  642.879   3.1888  4134.29   41.000  4133.48   57.982  4135.10   57.984  642.816   4.5100  642.942   4.5093 -0.1261597 6.377571 
1 1 1    4   14    8 o  749.190   3.6879  5615.32   55.258  5616.19   78.161  5614.45   78.133  749.248   5.2160  749.132   5.2149 0.1161499 7.375751 
1 1 1    4   14    9 o  428.180   2.7772  1833.56   23.724  1837.82   34.809  1829.86   32.421  428.641   4.0603  427.719   3.7900 0.9222107 5.554326 
1 1 1    4   14   10 o  758.846   3.7308  5761.09   56.622  5770.37   80.242  5751.90   79.912  759.454   5.2828  758.238   5.2696 1.215698 7.461698 
1 1 1    4   14   11 o  411.202   2.2364  1687.05   18.245  1722.89   27.743  1659.72   24.219  415.038   3.3422  407.366   2.9727 7.671783 4.472896 
1 1 1    4   14   12 o  111.182   1.4061  123.597   3.1262  126.047   4.4567  121.224   4.3864  112.267   1.9849  110.098   1.9920 2.168770 2.812113 
1 1 1    4   14   13 o  374.442   2.2558  1402.34   16.893  1404.01   23.887  1400.66   23.894  374.666   3.1878  374.218   3.1925 0.4479370 4.511508 
1 1 1    4   14   14 o  495.952   2.6137  2460.33   25.926  2464.74   36.773  2455.97   36.556  496.394   3.7041  495.511   3.6887 0.8825684 5.227500 
1 1 1    4   14   15 o  353.604   2.6893  1250.57   19.017  1239.61   26.654  1261.93   27.140  352.028   3.7857  355.181   3.8205 -3.152893 5.378508 
1 1 1    4   14   16 o  639.991   3.4725  4098.14   44.447  4100.61   62.937  4095.69   62.778  640.183   4.9156  639.799   4.9061 0.3834839 6.944925 
1 1 1    4   14   17 o  154.343   1.8494  238.814   5.6323  234.793   8.6695  241.749   7.4088  153.215   2.8292  155.472   2.3827 -2.257477 3.698859 
1 1 1    4   14   18 o  354.480   2.2483  1254.27   15.870  1283.94   23.695  1230.13   21.370  358.270   3.3069  350.691   3.0469 7.579742 4.496569 
1 1 1    4   14   19 o  217.057   2.0361  471.601   8.8294  496.183   12.477  446.940   12.497  222.728   2.8009  211.385   2.9559 11.34332 4.072133 
1 1 1    4   14   20 o  209.262   2.1829  440.520   8.9253  450.232   11.525  425.972   14.107  212.165   2.7161  206.358   3.4181 5.807266 4.365853 
1 1 1    4   14   21 o  207.577   1.9005  431.060   7.8883  437.634   11.104  424.361   11.209  209.176   2.6541  205.979   2.7208 3.197632 3.800954 
1 1 1    4   14   22 o  847.927   4.8245  7187.44   81.086  7290.92  123.588  7109.23  107.446  853.201   7.2426  842.652   6.3754 10.54919 9.648924 
1 1 1    4   14   23 o  535.212   2.8591  2863.36   30.528  2902.86   44.920  2829.46   41.616  538.630   4.1698  531.794   3.9128 6.835388 5.718162 
1 1 1    4   14   24 o  398.706   2.5342  1589.57   20.010  1584.43   26.484  1596.41   30.545  397.968   3.3274  399.444   3.8234 -1.476135 5.068498 
1 1 1    4   14   25 o  357.322   1.9477  1275.68   13.906  1309.72   20.209  1245.07   19.164  361.842   2.7925  352.802   2.7160 9.040344 3.895471 
1 1 1    4   14   26 o  174.291   1.3557  303.822   4.6954  303.864   7.0523  303.789   6.2929  174.300   2.0230  174.282   1.8054 0.1797485E-01 2.711480 
1 1 1    4   14   27 o  271.372   1.4931  736.540   8.1031  731.698   11.383  741.514   11.537  270.468   2.1044  272.276   2.1187 -1.807831 2.986164 
1 1 1    4   14   28 o  399.959   2.1225  1600.13   16.974  1618.71   24.316  1582.48   23.706  402.221   3.0227  397.697   2.9804 4.523834 4.244956 
1 1 1    4   14   29 o  308.117   1.7666  949.500   10.883  962.505   15.605  937.184   15.186  310.169   2.5156  306.064   2.4809 4.104980 3.533112 
1 1 1    4   14   30 o  124.053   1.2340  153.923   3.0615  156.567   4.3485  151.324   4.3109  125.110   1.7379  122.997   1.7525 2.112938 2.468059 
1 1 1    4   14   31 o  133.477   1.1588  178.106   3.0832  179.463   4.5570  176.960   4.1870  133.944   1.7011  133.010   1.5739 0.9345703 2.317523 
1 1 1    4   14   32 o  227.177   1.3439  516.218   6.0991  514.600   8.4180  518.006   8.8490  226.805   1.8558  227.550   1.9444 -0.7451630 2.687869 
1 1 1    4   14   33 o  143.474   1.2856  206.081   3.6704  204.481   5.4606  207.399   4.9573  142.963   1.9098  143.985   1.7215 -1.022781 2.571154 
1 1 1    4   14   34 o  289.986   1.6714  841.687   9.6816  842.608   13.370  840.672   14.038  290.159   2.3040  289.813   2.4219 0.3460083 3.342713 
1 1 1    4   14   35 o  191.063   1.2387  365.242   4.7334  366.543   6.7036  363.948   6.6844  191.402   1.7512  190.724   1.7524 0.6786957 2.477397 
1 1 1    4   14   36 o  177.032   1.0203  313.512   3.6125  316.102   5.1376  310.978   5.0807  177.755   1.4451  176.309   1.4408 1.446091 2.040697 
1 1 1    4   14   37 o  146.889   0.9023  215.799   2.6505  218.997   3.7868  212.727   3.7111  147.956   1.2797  145.823   1.2725 2.133102 1.804683 
1 1 1    4   14   38 o  287.433   1.4612  827.085   8.3994  833.933   11.961  820.422   11.798  288.606   2.0722  286.260   2.0607 2.345520 2.922410 
1 1 1    4   14   39 o   80.409   0.7924   64.683   1.2743   64.376   1.8075   64.986   1.7968   80.219   1.1266   80.598   1.1147 -0.3791885 1.584874 
1 1 1    4   14   40 o   29.771   1.2985   8.8597   0.7720   9.5821   1.1138   8.1919   1.0709   30.938   1.8001   28.604   1.8719 2.333441 2.596973 
1 1 1    4   14   41 o   97.307   0.7402   94.633   1.4396   97.511   2.0799   91.985   1.9947   98.726   1.0534   95.888   1.0401 2.837921 1.480344 
1 1 1    4   14   42 o   28.286   1.1504   8.0557   0.6469   7.4505   0.9446   8.5905   0.8878   27.278   1.7314   29.295   1.5154 -2.017082 2.300893 
1 1 1    4   14   43 o  136.586   0.7823  186.630   2.1367  184.752   2.9892  188.593   3.0555  135.883   1.0999  137.288   1.1128 -1.404327 1.564644 
1 1 1    4   14   44 o  124.101   0.7279  154.010   1.8058  157.006   2.6017  151.224   2.5086  125.264   1.0385  122.937   1.0203 2.326744 1.455805 
1 1 1    4   14   45 o   81.056   0.5942   65.706   0.9631   67.029   1.3785   64.444   1.3461   81.853   0.8420   80.259   0.8386 1.593567 1.188396 
1 1 1    4   14   46 o   91.312   0.5995   83.419   1.0949   83.163   1.5430   83.679   1.5539   91.171   0.8462   91.453   0.8496 -0.2819290 1.199091 
1 1 1    4   14   47 o   75.633   0.5261   57.196   0.7955   58.214   1.1473   56.254   1.1039   76.280   0.7520   74.986   0.7361 1.293976 1.052300 
1 1 1    4   14   48 o   68.293   0.5512   46.861   0.7390   47.721   0.9622   45.624   1.1539   69.065   0.6966   67.522   0.8545 1.542877 1.102448 
1 1 1    4   14   49 o   69.406   0.5796   48.187   0.8043   49.503   1.1504   46.928   1.1250   70.333   0.8178   68.478   0.8214 1.854210 1.159136 
1 1 1    4   14   50 o   48.364   0.5402   23.410   0.5225   23.783   0.7385   23.036   0.7393   48.750   0.7575   47.978   0.7705 0.7723427 1.080461 
1 1 1    4   14   51 o   36.473   0.4762   13.334   0.3443   13.488   0.4590   13.136   0.5207   36.716   0.6250   36.230   0.7187 0.4862785 0.9524367 
1 1 1    4   14   52 o   69.535   0.5222   48.345   0.7258   49.865   1.0491   46.949   1.0051   70.582   0.7432   68.488   0.7337 2.093857 1.044361 
1 1 1    4   14   53 o   46.811   0.6135   22.076   0.4578   22.163   0.5117   21.731   1.0242   47.063   0.5436   46.560   1.0999 0.5034561 1.226922 
1 1 1    4   14   54 o   64.840   0.7100   42.009   0.9147   43.351   1.3836   40.966   1.2190   65.749   1.0522   63.931   0.9534 1.818130 1.419900 
1 1 1    4   14   55 o   16.987   1.4215   2.8729   0.4788   2.4534   0.6344   3.4281   0.7299   15.567   2.0378   18.407   1.9825 -2.840332 2.843012 
1 1 1    4   14   56 o   26.886   0.8862   7.3683   0.4697   8.1231   0.6359   6.4617   0.6968   28.438   1.1180   25.335   1.3753 3.103188 1.772343 
1 1 1    4   14   57 o   36.110   0.6622   13.116   0.4739   13.274   0.6314   12.913   0.7173   36.369   0.8680   35.851   1.0004 0.5180435 1.324443 
1 1 1    4   14   58 o   13.999   1.2954   1.9756   0.3584   1.8678   0.4671   2.1300   0.5589   13.554   1.7231   14.444   1.9347 -0.8895454 2.590758 
1 1 1    4   14   59 o   23.548   0.7605   5.6384   0.3525   5.8960   0.4659   5.2935   0.5392   24.202   0.9626   22.895   1.1775 1.307238 1.520941 
1 1 1    4   14   60 o   18.820   0.8752   3.6097   0.3269   3.8070   0.4438   3.3758   0.4833   19.403   1.1437   18.237   1.3250 1.166155 1.750319 
1 1 1    4   14   61 o   23.175   0.7444   5.4317   0.3438   5.4060   0.4667   5.4624   0.5086   23.126   1.0089   23.224   1.0949 -0.9823990E-01 1.488871 
1 1 1    4   14   62 o   17.154   1.0374   2.9370   0.3453   3.4020   0.5767   2.6771   0.4311   18.138   1.5896   16.169   1.3332 1.968946 2.074704 
1 1 1    4   14   63 o   5.5740   1.6442   0.1283   0.3014   0.1562   0.4666   0.1084   0.3948   5.8293   2.4242   5.3187   2.2220 0.5105786 3.288492 
1 1 1    4   14   64 o   21.199   0.7093   4.6072   0.2964   4.4259   0.4540   4.7420   0.3914   20.795   1.0916   21.603   0.9059 -0.8071480 1.418557 
1 1 1    4   14   65 o   6.2174   1.5767   0.4051   0.2494   0.3388   0.3922   0.4501   0.3231   6.0344   2.3134   6.4004   2.1429 -0.3659854 3.153355 
1 1 1    4   14   66 o   8.9993   1.3233   0.9606   0.2306   0.6992   0.3563   1.1489   0.3024   7.6362   2.2079   10.362   1.4593 -2.726146 2.646618 
1 1 1    4   14   67 o   6.7578   1.4220   0.5488   0.2036   0.5460   0.3269   0.5505   0.2602   6.6941   2.1538   6.8215   1.8574 -0.1274195 2.844071 
1 1 1    4   14   68 o   9.9107   1.3122   1.0874   0.2200   1.3443   0.4521   1.0077   0.2518   10.197   2.2752   9.6240   1.3080 0.5732431 2.624395 
1 1 1    4   14   69 o   3.9619   1.1767   0.0940   0.1578   0.0835   0.2188   0.1054   0.2279   3.8878   1.6406   4.0359   1.6874 -0.1480699 2.353451 
1 1 1    4   14   70 o   5.2184   1.1978   0.3396   0.1427   0.3358   0.1971   0.3438   0.2070   5.1975   1.6723   5.2392   1.7152 -0.4177094E-01 2.395561 
1 1 1    4   14   71 o   4.8040   1.1102   0.3011   0.1246   0.3386   0.1614   0.2457   0.1960   5.1671   1.4835   4.4410   1.6521 0.7261186 2.220409 
1 1 1    4   14   72 f   3.4071   1.0243   0.0839   0.1165   0.0534   0.1436   0.1425   0.1990   3.0578   1.3112   3.7564   1.5739 -0.6986170 2.048515 
1 1 1    4   14   73 o   3.1117   0.9276   0.0598   0.1020   0.1217   0.1367  -0.0182   0.1534   3.4252   1.3529   2.7981   1.2693 0.6270733 1.855155 
1 1 1    4   14   74 f   3.2231   0.8752   0.0861   0.0873   0.1860   0.1220  -0.0187   0.1249   3.8884   1.3166   2.5578   1.1536 1.330606 1.750490 
1 1 1    4   14   75 f   3.0773   0.8157   0.0765   0.0744   0.1719   0.1080  -0.0095   0.1025   3.7698   1.2389   2.3848   1.0614 1.385021 1.631385 
1 1 1    4   14   76 o   2.6039   0.7568   0.0415   0.0641   0.0720   0.0919   0.0126   0.0893   2.8321   1.1122   2.3757   1.0267 0.4563944 1.513597 
1 1 1    4   14   77 o   3.5747   0.7244   0.1484   0.0548   0.1739   0.0790   0.1248   0.0761   3.8591   1.0117   3.2902   1.0371 0.5688822 1.448841 
1 1 1    4   14   78 o   2.4109   0.6772   0.0378   0.0503   0.0748   0.0728   0.0042   0.0694   2.7365   1.0094   2.0852   0.9031 0.6512682 1.354473 
1 1 1    4   14   79 o   5.1650   0.4649   0.3047   0.0427   0.1906   0.0646   0.3927   0.0568   4.1437   0.8087   6.1862   0.4589 -2.042530 0.9297843 
1 1 1    4   15    0 o  352.430   3.7651  1243.21   37.513  1243.21   37.513  1243.21   37.513  352.430   5.3247  352.430   5.3247 0.000000 0.000000 
1 1 1    4   15    1 o  745.642   3.6719  5561.77   54.754  5526.58   76.844  5598.07   78.037  743.247   5.1694  748.036   5.2161 -4.788757 7.343790 
1 1 1    4   15    2 o  370.955   1.9584  1376.21   14.529  1371.34   20.458  1381.17   20.638  370.293   2.7625  371.617   2.7768 -1.324554 3.916821 
1 1 1    4   15    3 o  356.388   1.8980  1270.16   13.528  1280.16   19.263  1260.42   19.002  357.772   2.6920  355.003   2.6763 2.769928 3.795984 
1 1 1    4   15    4 o  503.260   2.5457  2533.13   25.621  2521.58   36.027  2544.95   36.444  502.100   3.5877  504.420   3.6125 -2.320587 5.091310 
1 1 1    4   15    5 o  988.261   4.8245  9774.21   95.358  9767.06  134.743  9781.38  134.969  987.899   6.8197  988.623   6.8261 -0.7236328 9.649032 
1 1 1    4   15    6 o  207.669   1.6184  431.117   6.7183  426.014   9.3257  436.623   9.6869  206.392   2.2592  208.946   2.3180 -2.553665 3.236881 
1 1 1    4   15    7 o  466.239   2.3753  2174.01   22.147  2188.64   31.571  2159.83   31.077  467.783   3.3745  464.694   3.3438 3.088745 4.750591 
1 1 1    4   15    8 o  359.208   2.1296  1290.16   15.276  1296.83   22.256  1284.22   21.005  360.084   3.0904  358.333   2.9310 1.751648 4.259240 
1 1 1    4   15    9 o  241.148   1.4616  581.571   7.0492  580.450   9.9794  582.687   9.9589  240.916   2.0711  241.380   2.0629 -0.4640656 2.923218 
1 1 1    4   15   10 o  513.064   2.7134  2634.29   27.744  2618.60   40.936  2647.63   37.730  511.643   4.0004  514.484   3.6668 -2.840942 5.426710 
1 1 1    4   15   11 o  203.329   1.8711  413.477   7.6078  423.592   10.797  403.504   10.721  205.799   2.6233  200.859   2.6688 4.939484 3.742240 
1 1 1    4   15   12 o   74.384   1.9189   55.151   2.8482   58.051   4.2046   52.693   3.8718   76.185   2.7595   72.584   2.6671 3.600563 3.837718 
1 1 1    4   15   13 o  414.232   2.3445  1716.19   19.421  1724.41   27.686  1708.23   27.250  415.208   3.3340  413.256   3.2970 1.952026 4.688920 
1 1 1    4   15   14 f  128.935   1.5071  166.948   3.8328  170.635   5.0506  161.941   5.8856  130.622   1.9333  127.248   2.3126 3.373795 3.014295 
1 1 1    4   15   15 o  208.875   1.5166  436.004   6.3326  446.875   9.1297  425.925   8.7911  211.382   2.1595  206.368   2.1300 5.014130 3.033208 
1 1 1    4   15   16 o  801.166   3.9277  6423.86   62.935  6416.77   88.906  6430.98   89.101  800.723   5.5516  801.609   5.5577 -0.8858643 7.855427 
1 1 1    4   15   17 o  387.088   3.1388  1498.23   24.285  1524.30   35.078  1474.23   33.655  390.318   4.4935  383.859   4.3838 6.459015 6.277629 
1 1 1    4   15   18 o  104.614   1.6109  109.410   3.3667  116.780   4.8170  102.371   4.7072  108.057   2.2289  101.171   2.3264 6.886070 3.221817 
1 1 1    4   15   19 o  269.274   1.6219  725.185   8.7348  720.599   12.335  729.799   12.371  268.420   2.2977  270.128   2.2899 -1.708252 3.243883 
1 1 1    4   15   20 o  412.910   2.3348  1705.49   19.281  1706.52   27.352  1704.48   27.183  413.033   3.3111  412.787   3.2926 0.2460327 4.669572 
1 1 1    4   15   21 o  333.440   2.5298  1112.34   16.870  1105.72   23.941  1118.86   23.774  332.454   3.6007  334.425   3.5544 -1.970551 5.059534 
1 1 1    4   15   22 o  543.053   3.1517  2950.17   34.004  2959.70   51.154  2942.63   45.516  543.816   4.7033  542.289   4.1966 1.526367 6.303379 
1 1 1    4   15   23 o  390.730   2.2114  1527.24   17.281  1534.83   24.541  1519.78   24.339  391.692   3.1327  389.768   3.1222 1.924133 4.422866 
1 1 1    4   15   24 o  223.992   1.9439  502.033   8.7060  492.753   12.376  511.123   12.249  221.941   2.7882  226.043   2.7095 -4.101425 3.887826 
1 1 1    4   15   25 o  443.132   2.7435  1965.14   24.314  1967.30   34.412  1962.98   34.359  443.376   3.8807  442.889   3.8789 0.4873962 5.486911 
1 1 1    4   15   26 o  152.481   1.6693  232.594   5.0841  232.258   7.3760  232.899   7.0174  152.375   2.4203  152.587   2.2995 -0.2123413 3.338516 
1 1 1    4   15   27 o   75.549   1.8500   57.503   2.7514   59.566   3.6232   54.692   4.2287   77.165   2.3477   73.934   2.8598 3.230568 3.700004 
1 1 1    4   15   28 o  118.336   1.3292  139.744   3.1421  147.275   4.5816  133.057   4.3173  121.339   1.8879  115.333   1.8716 6.005684 2.658459 
1 1 1    4   15   29 o   82.373   1.4582   67.908   2.4013   69.882   3.3847   65.908   3.4073   83.579   2.0248   81.166   2.0990 2.412773 2.916451 
1 1 1    4   15   30 o  160.561   1.2345  257.906   3.9636  260.240   5.5792  255.527   5.6321  161.294   1.7295  159.826   1.7619 1.468155 2.468927 
1 1 1    4   15   31 o  101.108   1.3614  101.771   2.7007  104.813   4.2841   99.765   3.4790  102.352   2.0928   99.865   1.7419 2.487000 2.722883 
1 1 1    4   15   32 o  206.835   1.2833  428.210   5.2920  425.363   7.7877  430.652   7.2132  206.192   1.8884  207.478   1.7383 -1.285797 2.566700 
1 1 1    4   15   33 o  111.614   0.9464  124.605   2.1124  124.173   2.9620  125.053   3.0136  111.418   1.3292  111.811   1.3476 -0.3934174 1.892861 
1 1 1    4   15   34 o   94.943   0.9366   90.176   1.7782   89.707   2.5311   90.634   2.4988   94.699   1.3364   95.187   1.3126 -0.4886780 1.873178 
1 1 1    4   15   35 o  104.173   0.9027  108.326   1.8708  106.389   2.5091  110.750   2.8073  103.129   1.2165  105.218   1.3340 -2.089035 1.805394 
1 1 1    4   15   36 o   49.566   1.0996   24.587   1.0895   24.428   1.5620   24.738   1.5205   49.409   1.5807   49.723   1.5289 -0.3137283 2.199125 
1 1 1    4   15   37 o  106.653   0.8047  113.773   1.7164  115.018   2.4483  112.570   2.4069  107.226   1.1416  106.080   1.1345 1.146805 1.609481 
1 1 1    4   15   38 o  126.332   0.8238  159.666   2.0814  159.904   2.9392  159.426   2.9479  126.426   1.1624  126.237   1.1676 0.1892700 1.647584 
1 1 1    4   15   39 o  113.951   0.7750  129.885   1.7662  131.420   2.5172  128.395   2.4789  114.615   1.0981  113.288   1.0941 1.326790 1.550092 
1 1 1    4   15   40 o   22.026   1.6629   4.8492   0.7311   5.3097   1.0622   4.4347   1.0078   23.018   2.3072   21.034   2.3955 1.983736 3.325893 
1 1 1    4   15   41 o  105.201   0.7178  110.720   1.5103  111.249   2.1444  110.199   2.1274  105.451   1.0168  104.952   1.0135 0.4989929 1.435647 
1 1 1    4   15   42 o  100.679   0.7033  101.422   1.4159  102.280   1.9918  100.547   2.0133  101.109   0.9850  100.248   1.0041 0.8611984 1.406585 
1 1 1    4   15   43 o   75.787   0.6683   57.480   1.0078   57.313   1.5020   57.617   1.3592   75.684   0.9923   75.889   0.8955 -0.2045593 1.336603 
1 1 1    4   15   44 o   21.392   1.2668   4.5827   0.5406   4.6220   0.7951   4.5489   0.7371   21.476   1.8512   21.308   1.7297 0.1674881 2.533532 
1 1 1    4   15   45 o   74.197   0.6222   55.053   0.9223   55.669   1.3395   54.499   1.2718   74.591   0.8979   73.804   0.8616 0.7866211 1.244415 
1 1 1    4   15   46 o  102.425   0.6328  104.933   1.2958  106.538   1.8626  103.427   1.8039  103.183   0.9026  101.667   0.8872 1.516251 1.265605 
1 1 1    4   15   47 o   65.312   0.5333   42.683   0.6965   41.732   0.9846   43.636   0.9854   64.583   0.7623   66.041   0.7461 -1.457756 1.066659 
1 1 1    4   15   48 o   61.855   0.5301   38.320   0.6529   38.696   0.8859   37.873   0.9661   62.189   0.7123   61.521   0.7852 0.6683235 1.060117 
1 1 1    4   15   49 o   16.862   1.4478   2.8643   0.4846   2.8018   0.7272   2.9142   0.6499   16.691   2.1784   17.034   1.9077 -0.3426228 2.895661 
1 1 1    4   15   50 o   41.081   0.6128   16.894   0.5027   16.918   0.7315   16.872   0.6920   41.108   0.8897   41.054   0.8428 0.5337143E-01 1.225503 
1 1 1    4   15   51 o   38.600   0.5593   14.913   0.4317   15.030   0.6179   14.802   0.6033   38.747   0.7973   38.453   0.7845 0.2937737 1.118547 
1 1 1    4   15   52 o   12.745   1.8277   1.7354   0.3997   1.5516   0.7940   1.7978   0.4626   12.120   3.2201   13.369   1.7301 -1.249189 3.655479 
1 1 1    4   15   53 o   19.783   0.6619   4.0047   0.2557   4.4319   0.3394   3.4433   0.3891   21.035   0.8067   18.531   1.0497 2.504183 1.323898 
1 1 1    4   15   54 o   78.675   0.5673   62.029   0.8923   62.806   1.2513   61.225   1.2727   79.178   0.7902   78.171   0.8141 1.007477 1.134502 
1 1 1    4   15   55 o   27.293   1.0181   7.5803   0.5492   8.2054   0.7429   6.8271   0.8154   28.564   1.3004   26.022   1.5668 2.542320 2.036180 
1 1 1    4   15   56 o   27.973   0.9549   7.8945   0.5332   8.5118   0.7576   7.2884   0.7506   29.065   1.3032   26.881   1.3962 2.184635 1.909895 
1 1 1    4   15   57 o   13.289   1.8015   1.9249   0.4608   2.5285   0.6394   1.2728   0.6646   15.729   2.0325   10.849   2.9750 4.879975 3.603023 
1 1 1    4   15   58 f   38.037   0.6874   14.564   0.5228   14.811   0.7350   14.310   0.7438   38.367   0.9579   37.706   0.9863 0.6612930 1.374898 
1 1 1    4   15   59 o   31.433   0.7208   9.9590   0.4529   9.8293   0.6277   10.100   0.6541   31.223   1.0051   31.643   1.0335 -0.4195042 1.441689 
1 1 1    4   15   60 o   14.880   1.1815   2.2643   0.3507   2.0710   0.4786   2.4885   0.5155   14.194   1.6859   15.566   1.6558 -1.372578 2.363088 
1 1 1    4   15   61 o   16.223   0.8669   2.7176   0.2773   3.0962   0.3822   2.2967   0.4030   17.463   1.0943   14.983   1.3448 2.480221 1.733779 
1 1 1    4   15   62 o   4.7906   1.4370   0.0471   0.2353   0.0421   0.3038   0.0545   0.3721   4.5588   1.9290   5.0223   2.1304 -0.4635458 2.873947 
1 1 1    4   15   63 o   21.575   0.5726   4.7150   0.2465   4.7658   0.3390   4.6580   0.3592   21.708   0.7808   21.443   0.8376 0.2649765 1.145113 
1 1 1    4   15   64 o   13.421   0.8225   1.8590   0.2205   1.9230   0.3086   1.7922   0.3152   13.669   1.1288   13.173   1.1965 0.4961853 1.644936 
1 1 1    4   15   65 o   11.358   0.9436   1.3874   0.2091   1.5478   0.2793   1.1827   0.3156   12.198   1.1447   10.518   1.5003 1.680289 1.887139 
1 1 1    4   15   66 o   14.868   0.7321   2.3313   0.2038   2.3955   0.2503   2.2051   0.3508   15.284   0.8189   14.452   1.2137 0.8328714 1.464149 
1 1 1    4   15   67 o   6.9571   1.3547   0.5221   0.1890   0.3646   0.2294   0.8552   0.3337   5.5833   1.8051   8.3310   2.0204 -2.747702 2.709301 
1 1 1    4   15   68 o   4.7109   1.2687   0.2266   0.1731   0.3207   0.2216   0.0793   0.2773   5.2147   1.7748   4.2070   1.8133 1.007759 2.537301 
1 1 1    4   15   69 o   13.934   0.5377   2.0271   0.1439   2.0505   0.1809   1.9867   0.2375   14.122   0.6405   13.746   0.8638 0.3752632 1.075379 
1 1 1    4   15   70 o   15.976   0.4827   2.6564   0.1538   2.3939   0.2137   2.9384   0.2215   15.136   0.7059   16.816   0.6586 -1.680077 0.9653978 
1 1 1    4   15   71 o   3.0322   0.9548   0.0130   0.1152  -0.0015   0.1495   0.0342   0.1806   2.8510   1.2748   3.2134   1.4217 -0.3623700 1.909606 
1 1 1    4   15   72 o   4.5524   0.9569   0.2649   0.0938   0.2863   0.1298   0.2415   0.1357   4.7634   1.3189   4.3415   1.3869 0.4219532 1.913868 
1 1 1    4   15   73 o   3.8807   0.9095   0.1849   0.0826   0.1686   0.1190   0.2001   0.1147   3.7385   1.2986   4.0228   1.2738 -0.2842469 1.819005 
1 1 1    4   15   74 o   3.3802   0.8393   0.1168   0.0757   0.2050   0.1101   0.0375   0.1043   4.0822   1.2397   2.6782   1.1317 1.404014 1.678583 
1 1 1    4   15   75 o   5.8823   0.5349   0.3702   0.0629   0.3845   0.0910   0.3572   0.0870   5.9888   0.7596   5.7758   0.7534 0.2129979 1.069894 
1 1 1    4   15   76 o   2.3915   0.7248   0.0173   0.0621   0.0079   0.0887   0.0264   0.0869   2.3391   1.0172   2.4439   1.0329 -0.1048377 1.449664 
1 1 1    4   15   77 o   2.9051   0.7302   0.0898   0.0535   0.0796   0.0776   0.0990   0.0738   2.8131   1.0412   2.9970   1.0240 -0.1839082 1.460396 
1 1 1    4   15   78 o   2.8473   0.6762   0.0869   0.0473   0.0520   0.0689   0.1180   0.0650   2.4799   0.9654   3.2146   0.9470 -0.7347007 1.352336 
1 1 1    4   16    0 o  226.261   1.6931  512.140   10.833  512.140   10.833  512.140   10.833  226.261   2.3944  226.261   2.3944 0.000000 0.000000 
1 1 1    4   16    1 o  594.792   2.9629  3538.66   35.244  3515.99   49.478  3562.00   50.214  592.859   4.1728  596.725   4.2075 -3.865479 5.925822 
1 1 1    4   16    2 o  466.892   2.5978  2180.33   24.257  2169.24   34.113  2191.67   34.498  465.691   3.6626  468.092   3.6850 -2.400391 5.195562 
1 1 1    4   16    3 o  1005.41   4.9075 10116.72   98.670 10041.41  138.314 10194.77  140.800  1001.61   6.9046  1009.22   6.9757 -7.610046 9.815009 
1 1 1    4   16    4 o  243.605   1.6994  594.185   8.2557  603.190   11.304  583.889   12.086  245.587   2.3014  241.623   2.5011 3.963486 3.398762 
1 1 1    4   16    5 o  323.302   1.7654  1045.35   11.415  1041.44   16.094  1049.31   16.193  322.693   2.4937  323.910   2.4996 -1.217041 3.530788 
1 1 1    4   16    6 o  185.446   1.4680  343.766   5.3828  345.033   8.2673  342.834   7.0919  185.741   2.2255  185.151   1.9152 0.5904846 2.936095 
1 1 1    4   16    7 o  195.917   1.7208  383.453   6.7213  389.125   9.9400  378.674   9.1232  197.249   2.5197  194.584   2.3443 2.664902 3.441557 
1 1 1    4   16    8 o  330.744   2.0076  1093.44   13.255  1083.67   18.156  1104.60   19.396  329.164   2.7578  332.323   2.9183 -3.159668 4.015214 
1 1 1    4   16    9 o  360.166   1.9111  1297.41   13.767  1298.35   19.488  1296.48   19.450  360.296   2.7045  360.036   2.7011 0.2594604 3.822283 
1 1 1    4   16   10 o  312.905   1.8379  978.697   11.481  970.362   15.733  988.191   16.791  311.483   2.5255  314.328   2.6709 -2.845703 3.675868 
1 1 1    4   16   11 o   98.183   2.1594   95.955   4.2116  100.266   6.3942   92.652   5.5972  100.120   3.1932   96.246   2.9078 3.874107 4.318798 
1 1 1    4   16   12 o  566.745   2.8303  3213.21   32.080  3226.23   45.602  3200.45   45.138  567.881   4.0151  565.609   3.9903 2.271973 5.660689 
1 1 1    4   16   13 o  246.439   1.9857  607.757   9.7776  599.841   14.091  615.108   13.578  244.890   2.8770  247.989   2.7377 -3.099426 3.971435 
1 1 1    4   16   14 o  349.879   2.0381  1224.42   14.262  1224.21   20.130  1224.64   20.209  349.849   2.8770  349.909   2.8877 -0.6024170E-01 4.076290 
1 1 1    4   16   15 o  496.749   2.5067  2468.37   24.903  2477.22   35.373  2459.68   35.065  497.631   3.5541  495.868   3.5358 1.763550 5.013330 
1 1 1    4   16   16 o  382.556   1.9997  1463.82   15.300  1460.83   21.629  1466.81   21.645  382.165   2.8298  382.947   2.8262 -0.7816467 3.999348 
1 1 1    4   16   17 o  274.563   1.7308  754.230   9.4664  751.130   14.015  756.831   12.838  274.042   2.5570  275.084   2.3334 -1.042511 3.461684 
1 1 1    4   16   18 o  210.763   1.3800  444.267   5.8171  443.180   8.2402  445.348   8.2130  210.506   1.9572  211.020   1.9460 -0.5144043 2.760041 
1 1 1    4   16   19 o  181.665   1.4245  330.019   5.1667  329.300   7.0961  330.829   7.5374  181.455   1.9553  181.874   2.0722 -0.4192657 2.849053 
1 1 1    4   16   20 f   43.651   3.2292   18.692   2.7867   23.165   4.2689   15.370   3.6788   48.113   4.4363   39.189   4.6936 8.924076 6.458353 
1 1 1    4   16   21 o  323.362   1.8970  1045.78   12.267  1034.40   17.210  1057.54   17.490  321.575   2.6759  325.150   2.6895 -3.575592 3.793909 
1 1 1    4   16   22 o  294.708   2.6539  869.914   15.593  858.168   22.903  880.062   21.289  292.844   3.9104  296.572   3.5891 -3.728027 5.307796 
1 1 1    4   16   23 o  414.915   2.4474  1722.53   20.309  1726.74   28.856  1718.40   28.588  415.417   3.4731  414.414   3.4491 1.002594 4.894798 
1 1 1    4   16   24 o  298.736   1.9993  893.823   11.890  903.641   16.110  882.075   17.622  300.547   2.6802  296.926   2.9675 3.621307 3.998667 
1 1 1    4   16   25 o  169.258   1.5177  286.571   5.1376  285.729   7.2775  287.407   7.2538  169.010   2.1530  169.506   2.1397 -0.4960938 3.035394 
1 1 1    4   16   26 o   75.478   2.0279   57.447   2.9498   58.715   3.7273   55.320   4.8256   76.608   2.4327   74.347   3.2453 2.261124 4.055865 
1 1 1    4   16   27 o  213.954   1.6912  457.916   7.1775  458.713   10.872  457.299   9.5560  214.112   2.5388  213.796   2.2348 0.3158875 3.382322 
1 1 1    4   16   28 o  237.986   1.5490  566.207   7.3627  558.604   10.123  574.747   10.728  236.294   2.1420  239.678   2.2381 -3.384933 3.097910 
1 1 1    4   16   29 o  186.945   1.2800  349.639   4.7855  354.754   6.7604  344.503   6.7750  188.316   1.7950  185.574   1.8254 2.741898 2.560078 
1 1 1    4   16   30 o   86.688   1.2475   75.375   2.1569   78.849   2.9880   71.595   3.1169   88.781   1.6828   84.596   1.8422 4.185150 2.495096 
1 1 1    4   16   31 o   60.953   1.3334   37.138   1.6220   36.673   2.2158   37.675   2.3808   60.543   1.8299   61.363   1.9399 -0.8197899 2.666801 
1 1 1    4   16   32 o   37.436   2.0290   13.892   1.5004   17.317   2.2379   11.095   2.0223   41.589   2.6905   33.284   3.0379 8.304779 4.058045 
1 1 1    4   16   33 o   87.601   0.9985   76.674   1.7483   73.170   2.4273   80.451   2.5201   85.523   1.4191   89.678   1.4051 -4.154984 1.997024 
1 1 1    4   16   34 o   63.011   1.0958   39.714   1.3787   42.893   1.9729   36.680   1.9273   65.476   1.5066   60.547   1.5916 4.929428 2.191570 
1 1 1    4   16   35 o  196.668   1.1927  387.199   4.6747  388.628   6.3560  385.515   6.8993  197.069   1.6126  196.266   1.7576 0.8033142 2.385349 
1 1 1    4   16   36 o   97.072   0.8983   94.361   1.7360   95.210   2.3509   93.343   2.5744   97.555   1.2049   96.589   1.3326 0.9659424 1.796601 
1 1 1    4   16   37 o   56.778   0.9092   32.250   1.0316   32.354   1.4893   32.154   1.4303   56.865   1.3095   56.690   1.2616 0.1751709 1.818306 
1 1 1    4   16   38 o   75.039   0.7742   56.336   1.1617   55.215   1.6409   57.462   1.6448   74.290   1.1044   75.788   1.0851 -1.497772 1.548302 
1 1 1    4   16   39 o   52.285   0.8571   27.384   0.8953   26.436   1.2812   28.288   1.2516   51.400   1.2463   53.171   1.1770 -1.771534 1.714226 
1 1 1    4   16   40 o   65.557   0.7852   42.835   1.0185   44.106   1.5691   41.910   1.3388   66.392   1.1817   64.722   1.0343 1.669678 1.570402 
1 1 1    4   16   41 f   55.110   0.7609   30.316   0.8375   31.713   1.2253   29.092   1.1473   56.298   1.0882   53.922   1.0639 2.376308 1.521852 
1 1 1    4   16   42 o   31.275   1.0565   9.7739   0.6595   10.094   0.9693   9.4984   0.8999   31.749   1.5265   30.801   1.4609 0.9485683 2.112911 
1 1 1    4   16   43 o  101.227   0.7119  102.553   1.4408  103.425   2.0183  101.647   2.0576  101.666   0.9926  100.787   1.0208 0.8795853 1.423793 
1 1 1    4   16   44 o  121.367   0.7403  147.339   1.7957  149.253   2.5963  145.583   2.4864  122.120   1.0630  120.613   1.0308 1.508041 1.480678 
1 1 1    4   16   45 o   74.871   0.6069   56.083   0.9087   55.449   1.2768   56.733   1.2937   74.442   0.8576   75.299   0.8590 -0.8571167 1.213830 
1 1 1    4   16   46 o   98.783   0.6395   97.644   1.2631   98.177   1.8093   97.137   1.7642   99.046   0.9134   98.521   0.8953 0.5246201 1.278988 
1 1 1    4   16   47 o   91.660   0.6043   84.106   1.1061   84.524   1.5255   83.642   1.6062   91.903   0.8300   91.418   0.8785 0.4848175 1.208541 
1 1 1    4   16   48 o   26.734   0.7001   7.1332   0.3715   7.3312   0.5642   6.9817   0.4937   27.059   1.0426   26.409   0.9347 0.6494942 1.400235 
1 1 1    4   16   49 o   38.561   0.4695   14.763   0.3575   15.586   0.5575   14.188   0.4660   39.465   0.7063   37.657   0.6187 1.808392 0.9390159 
1 1 1    4   16   50 o   60.818   0.6278   37.058   0.7616   36.734   1.1160   37.340   1.0419   60.565   0.9213   61.070   0.8530 -0.5042038 1.255546 
1 1 1    4   16   51 o   78.850   0.6812   61.746   1.0539   64.986   1.6787   59.637   1.3540   80.532   1.0423   77.169   0.8773 3.362541 1.362339 
1 1 1    4   16   52 o   24.877   0.7798   6.1907   0.3871   6.4350   0.5705   5.9822   0.5270   25.329   1.1262   24.425   1.0788 0.9042625 1.559514 
1 1 1    4   16   53 o   19.222   0.8216   3.7046   0.3148   4.1489   0.4541   3.2936   0.4367   20.333   1.1166   18.111   1.2057 2.222065 1.643275 
1 1 1    4   16   54 o   15.143   1.5151   2.8198   0.3014   3.0430   0.3318   1.7642   0.7215   17.419   0.9524   12.866   2.8767 4.552239 3.030273 
1 1 1    4   16   55 o   29.893   0.3022   9.0617   0.1648   9.2397   0.1973   8.6509   0.2998   30.390   0.3247   29.396   0.5099 0.9938679 0.6044770 
1 1 1    4   16   56 o   7.1135   1.1930   0.5123   0.1640   0.4310   0.2078   0.6467   0.2672   6.3987   1.6208   7.8284   1.7510 -1.429684 2.386020 
1 1 1    4   16   57 f   36.974   0.6193   13.761   0.4572   14.372   0.6384   13.118   0.6550   37.824   0.8439   36.124   0.9067 1.699802 1.238604 
1 1 1    4   16   58 o   18.152   0.9506   3.3795   0.3380   3.5574   0.4431   3.1320   0.5228   18.759   1.1811   17.545   1.4899 1.213394 1.901255 
1 1 1    4   16   59 o   32.826   0.5942   10.777   0.3829   10.497   0.4933   11.203   0.6073   32.310   0.7633   33.341   0.9107 -1.030678 1.188309 
1 1 1    4   16   60 o   38.513   0.5160   14.979   0.3953   15.523   0.5384   14.343   0.5824   39.288   0.6852   37.737   0.7716 1.551270 1.031942 
1 1 1    4   16   61 o   23.396   0.6282   5.4953   0.2845   5.3786   0.3579   5.6956   0.4688   23.092   0.7750   23.699   0.9890 -0.6070061 1.256471 
1 1 1    4   16   62 o   29.475   0.5730   8.6737   0.3125   8.4905   0.3746   9.0931   0.5667   29.032   0.6452   29.919   0.9471 -0.8868847 1.145969 
1 1 1    4   16   63 o   9.7967   1.4774   1.2098   0.2701   1.4522   0.3268   0.6873   0.4797   11.813   1.3831   7.7805   2.6112 4.032439 2.954892 
1 1 1    4   16   64 o   4.7668   1.4165   0.0973   0.2304   0.1891   0.2895  -0.0615   0.3806   4.9609   1.9660   4.5727   2.0398 0.3882585 2.832981 
1 1 1    4   16   65 o   5.6499   1.4599   0.3396   0.2082   0.3769   0.2468   0.2477   0.3875   5.7822   1.8723   5.5177   2.2405 0.2644849 2.919818 
1 1 1    4   16   66 o   4.9289   1.3223   0.2422   0.1807   0.2902   0.2311   0.1666   0.2900   5.1402   1.8074   4.7177   1.9306 0.4225092 2.644655 
1 1 1    4   16   67 o   16.614   0.4824   2.8352   0.1588   2.8668   0.2114   2.7943   0.2405   16.750   0.6311   16.478   0.7298 0.2723846 0.9648336 
1 1 1    4   16   68 o   4.9346   1.1723   0.2883   0.1365   0.3044   0.1787   0.2658   0.2114   5.0584   1.5881   4.8109   1.7249 0.2475533 2.344648 
1 1 1    4   16   69 o   4.2012   1.0944   0.1975   0.1221   0.1696   0.1773   0.2226   0.1684   4.0366   1.5534   4.3658   1.5420 -0.3292136 2.188831 
1 1 1    4   16   70 o   5.7365   0.9294   0.4013   0.1043   0.4000   0.1444   0.4028   0.1509   5.7467   1.2886   5.7264   1.3398 0.2025938E-01 1.858886 
1 1 1    4   16   71 o   12.143   0.4366   1.5455   0.1059   1.5210   0.1523   1.5686   0.1475   12.036   0.6327   12.251   0.6020 -0.2146730 0.8732786 
1 1 1    4   16   72 o   3.5511   0.9038   0.1422   0.0849   0.1986   0.1192   0.0841   0.1209   4.0024   1.3014   3.0997   1.2544 0.9026694 1.807518 
1 1 1    4   16   73 o   2.6347   0.8020   0.0249   0.0765   0.0206   0.1081   0.0293   0.1085   2.6070   1.1279   2.6624   1.1404 -0.5532694E-01 1.603957 
1 1 1    4   16   74 o   5.1354   0.6570   0.2959   0.0657   0.3378   0.0941   0.2560   0.0919   5.5699   0.8447   4.7008   1.0066 0.8690591 1.314057 
1 1 1    4   16   75 f   6.7597   0.4672   0.4855   0.0626   0.4390   0.0916   0.5262   0.0857   6.4250   0.7131   7.0945   0.6039 -0.6694674 0.9343948 
1 1 1    4   16   76 o   5.7316   0.4736   0.3566   0.0521   0.3026   0.0820   0.3932   0.0675   5.3066   0.7725   6.1566   0.5480 -0.8499269 0.9471141 
1 1 1    4   16   77 o   4.4535   0.5192   0.2161   0.0447   0.1946   0.0657   0.2345   0.0609   4.1852   0.8138   4.7219   0.6449 -0.5367432 1.038408 
1 1 1    4   16   78 o   4.7223   0.4105   0.2334   0.0385   0.2224   0.0571   0.2425   0.0521   4.6064   0.6201   4.8382   0.5382 -0.2317448 0.8210848 
1 1 1    4   17    0 o  127.094   1.3939  161.654   5.0082  161.654   5.0082  161.654   5.0082  127.094   1.9713  127.094   1.9713 0.000000 0.000000 
1 1 1    4   17    1 o  229.238   1.6063  526.050   7.3367  531.343   9.9792  519.823   10.824  230.496   2.1647  227.981   2.3738 2.515076 3.212610 
1 1 1    4   17    2 o  391.269   2.3618  1531.19   18.481  1520.29   25.954  1542.40   26.322  389.857   3.3286  392.681   3.3516 -2.824158 4.723665 
1 1 1    4   17    3 f  329.517   1.7923  1085.71   11.810  1072.97   16.507  1099.07   16.903  327.538   2.5198  331.496   2.5496 -3.958405 3.584648 
1 1 1    4   17    4 o  280.609   1.8993  787.520   10.647  786.870   14.710  788.234   15.430  280.488   2.6222  280.729   2.7482 -0.2406921 3.798513 
1 1 1    4   17    5 o  482.992   2.6263  2330.55   25.298  2294.68   34.387  2372.87   37.350  478.951   3.5898  487.032   3.8344 -8.080566 5.252546 
1 1 1    4   17    6 o  322.609   1.8044  1040.28   11.621  1051.56   16.994  1030.36   15.927  324.250   2.6205  320.967   2.4812 3.282501 3.608726 
1 1 1    4   17    7 o  290.313   1.6414  842.927   9.5304  840.232   13.464  845.634   13.492  289.847   2.3226  290.778   2.3200 -0.9303284 3.282828 
1 1 1    4   17    8 o  314.745   1.7335  990.756   10.912  995.345   15.517  986.265   15.348  315.466   2.4593  314.024   2.4437 1.441925 3.466999 
1 1 1    4   17    9 o  206.764   2.1720  425.685   8.5387  433.824   14.607  421.461   10.524  208.251   3.5072  205.277   2.5633 2.973328 4.344090 
1 1 1    4   17   10 o  368.739   2.4759  1360.78   18.234  1347.21   26.424  1373.11   25.193  366.980   3.6002  370.498   3.3999 -3.517761 4.951796 
1 1 1    4   17   11 o  328.325   1.9881  1079.58   13.009  1060.89   19.129  1095.67   17.745  325.674   2.9368  330.976   2.6807 -5.302124 3.976282 
1 1 1    4   17   12 o  366.119   2.3899  1340.55   17.497  1355.68   25.039  1326.12   24.459  368.137   3.4008  364.102   3.3589 4.034180 4.779875 
1 1 1    4   17   13 o  372.812   2.1991  1389.81   16.364  1397.31   23.941  1383.24   22.419  373.752   3.2027  371.871   3.0144 1.880707 4.398204 
1 1 1    4   17   14 o  108.455   1.5592  117.482   3.3789  114.128   4.6580  121.208   4.9089  106.823   2.1802  110.087   2.2296 -3.263351 3.118417 
1 1 1    4   17   15 o  168.358   1.3305  283.398   4.4795  277.551   6.2777  289.464   6.3939  166.589   1.8842  170.127   1.8792 -3.537781 2.661078 
1 1 1    4   17   16 o  184.026   1.3720  338.749   5.0487  341.720   7.0856  335.685   7.1955  184.846   1.9166  183.206   1.9638 1.640137 2.744047 
1 1 1    4   17   17 o  342.339   2.0007  1172.23   13.698  1162.47   19.288  1182.15   19.457  340.903   2.8290  343.776   2.8298 -2.873016 4.001371 
1 1 1    4   17   18 f  182.455   1.4386  332.555   5.2442  341.250   7.6269  324.758   7.2226  184.714   2.0645  180.197   2.0041 4.517975 2.877240 
1 1 1    4   17   19 o  155.868   1.6221  242.588   5.0262  246.676   7.5629  239.355   6.7266  157.040   2.4079  154.695   2.1741 2.344559 3.244243 
1 1 1    4   17   20 o  257.086   1.6711  660.266   8.5596  670.433   12.716  651.841   11.575  258.891   2.4558  255.281   2.2671 3.609772 3.342251 
1 1 1    4   17   21 o   90.230   1.6916   81.501   3.0501   77.990   4.3290   84.962   4.2981   88.299   2.4513   92.162   2.3318 -3.863350 3.383261 
1 1 1    4   17   22 o  132.444   1.4248  175.528   3.7626  174.475   5.5338  176.433   5.1312  132.073   2.0950  132.814   1.9317 -0.7413788 2.849640 
1 1 1    4   17   23 o  154.020   1.3246  237.192   4.0795  241.042   5.8467  233.539   5.6948  155.238   1.8831  152.803   1.8634 2.434891 2.649273 
1 1 1    4   17   24 o   22.842   4.4127   5.4268   2.1900   7.5813   2.9856   2.9169   3.2224   26.985   5.7075   18.700   6.7314 8.285069 8.825419 
1 1 1    4   17   25 o  171.598   1.1968  294.719   4.1046  301.763   5.7491  287.395   5.8622  173.692   1.6550  169.504   1.7292 4.187378 2.393565 
1 1 1    4   17   26 o  122.528   1.2987  150.311   3.1761  152.386   4.3716  147.992   4.6221  123.425   1.7710  121.630   1.9000 1.795036 2.597393 
1 1 1    4   17   27 o  190.896   1.3169  364.530   5.0273  363.451   7.0486  365.647   7.1723  190.609   1.8490  191.183   1.8758 -0.5737152 2.633855 
1 1 1    4   17   28 f  212.681   1.3007  452.516   5.5329  453.220   7.8282  451.813   7.8211  212.846   1.8389  212.516   1.8401 0.3305817 2.601495 
1 1 1    4   17   29 o  273.527   1.8347  748.297   10.011  740.927   13.649  756.879   14.728  272.079   2.5083  274.976   2.6781 -2.896271 3.669314 
1 1 1    4   17   30 o  155.045   1.0723  240.444   3.3242  239.189   4.6391  241.768   4.7658  154.630   1.5001  155.460   1.5328 -0.8301392 2.144694 
1 1 1    4   17   31 o  103.834   1.0529  107.856   2.1865  108.313   3.1011  107.403   3.0834  104.053   1.4901  103.616   1.4879 0.4378281 2.105801 
1 1 1    4   17   32 o   69.200   1.2283   47.941   1.6917   47.669   2.5157   48.165   2.2857   69.019   1.8225   69.382   1.6472 -0.3623657 2.456545 
1 1 1    4   17   33 o  128.329   1.1509  164.755   2.9193  165.015   4.4871  164.565   3.8441  128.411   1.7472  128.248   1.4987 0.1627960 2.301887 
1 1 1    4   17   34 o   53.069   1.2865   27.784   1.3479   30.635   2.1180   25.844   1.7474   55.321   1.9142   50.816   1.7194 4.505302 2.573043 
1 1 1    4   17   35 o   77.056   0.9441   59.282   1.4524   61.460   2.1307   57.391   1.9851   78.375   1.3593   75.738   1.3105 2.637474 1.888143 
1 1 1    4   17   36 o   85.904   0.8629   73.848   1.4820   75.958   2.0945   71.733   2.0972   87.133   1.2019   84.674   1.2384 2.459206 1.725738 
1 1 1    4   17   37 o  116.344   0.9036  135.451   2.0984  135.301   3.0657  135.584   2.8784  116.281   1.3182  116.407   1.2364 -0.1261444 1.807281 
1 1 1    4   17   38 o   86.320   0.8361   74.573   1.4426   75.146   2.0113   73.966   2.0703   86.662   1.1604   85.977   1.2040 0.6850052 1.672160 
1 1 1    4   17   39 o  100.544   0.8426  100.938   1.6822   99.383   2.2407  102.947   2.5466   99.662   1.1242  101.426   1.2554 -1.763947 1.685147 
1 1 1    4   17   40 o   93.233   0.7612   87.057   1.4174   88.780   1.9655   85.189   2.0459   94.197   1.0433   92.269   1.1086 1.927948 1.522334 
1 1 1    4   17   41 o   82.221   0.9084   67.566   1.4752   68.303   2.2787   67.034   1.9356   82.601   1.3794   81.841   1.1825 0.7594376 1.816874 
1 1 1    4   17   42 o  141.573   0.8417  200.594   2.3830  203.250   3.3860  197.987   3.3544  142.502   1.1881  140.644   1.1925 1.857544 1.683331 
1 1 1    4   17   43 o   48.199   0.7509   23.187   0.7222   24.169   1.0645   22.349   0.9831   49.141   1.0831   47.257   1.0402 1.883953 1.501713 
1 1 1    4   17   44 o  126.909   0.7980  161.227   2.0254  161.358   2.8550  161.093   2.8739  126.961   1.1243  126.856   1.1327 0.1052933 1.596005 
1 1 1    4   17   45 o   63.385   0.6342   40.205   0.8039   39.390   1.1324   41.032   1.1413   62.737   0.9025   64.033   0.8912 -1.295547 1.268372 
1 1 1    4   17   46 o   46.004   0.7128   21.116   0.6494   20.698   0.8560   21.682   0.9966   45.473   0.9412   46.535   1.0708 -1.062031 1.425669 
1 1 1    4   17   47 f   75.653   0.5620   57.281   0.8502   57.089   1.2142   57.466   1.1907   75.528   0.8038   75.779   0.7857 -0.2504196 1.124006 
1 1 1    4   17   48 o   39.020   0.5629   15.284   0.4371   14.752   0.6454   15.735   0.5940   38.389   0.8406   39.652   0.7490 -1.262436 1.125869 
1 1 1    4   17   49 o   35.926   0.5173   12.866   0.3686   13.311   0.5631   12.532   0.4875   36.466   0.7720   35.387   0.6888 1.079296 1.034659 
1 1 1    4   17   50 o   65.518   0.5476   43.014   0.6895   42.832   1.1455   43.117   0.8635   65.399   0.8758   65.637   0.6578 -0.2377625 1.095290 
1 1 1    4   17   51 o   9.9008   2.1074   1.0176   0.4478   0.9076   0.7168   1.0881   0.5735   9.6309   3.1919   10.171   2.7524 -0.5399256 4.214730 
1 1 1    4   17   52 o   61.096   0.5266   37.388   0.6433   37.300   0.9196   37.471   0.9003   61.025   0.7534   61.167   0.7359 -0.1419258 1.053193 
1 1 1    4   17   53 o   28.731   0.6129   8.2623   0.3509   8.4125   0.5209   8.1375   0.4749   28.967   0.8992   28.495   0.8333 0.4723549 1.225895 
1 1 1    4   17   54 f   13.793   1.0521   1.9434   0.2864   2.2286   0.3968   1.6334   0.4138   14.874   1.3337   12.711   1.6275 2.162639 2.104205 
1 1 1    4   17   55 o   33.522   0.4102   11.252   0.2749   11.670   0.3924   10.849   0.3854   34.134   0.5747   32.910   0.5855 1.223820 0.8204368 
1 1 1    4   17   56 o   32.723   0.2859   10.758   0.1845   10.966   0.2426   10.473   0.2840   33.102   0.3664   32.344   0.4391 0.7581520 0.5718895 
1 1 1    4   17   57 o   13.017   0.5351   1.7851   0.1285   1.9498   0.1585   1.4701   0.2192   13.946   0.5683   12.087   0.9067 1.859616 1.070143 
1 1 1    4   17   58 o   26.950   0.1979   7.3173   0.1053   7.6073   0.1397   6.9362   0.1601   27.573   0.2533   26.326   0.3041 1.247587 0.3957936 
1 1 1    4   17   59 o   13.626   1.3155   1.8825   0.3531   1.5043   0.4631   2.4079   0.5458   12.012   1.9276   15.240   1.7907 -3.228048 2.630968 
1 1 1    4   17   60 o   18.496   0.9843   3.6114   0.3504   3.9712   0.4539   3.0804   0.5513   19.746   1.1493   17.246   1.5984 2.500536 1.968691 
1 1 1    4   17   61 o   10.333   1.4381   1.1606   0.2839   1.0804   0.3724   1.2719   0.4389   9.9394   1.9425   10.726   2.1213 -0.7869272 2.876295 
1 1 1    4   17   62 o   18.816   0.7487   3.8020   0.2588   4.1597   0.3190   3.1141   0.4424   20.269   0.7870   17.363   1.2740 2.905241 1.497496 
1 1 1    4   17   63 o   5.8336   1.3689   0.3743   0.1920   0.4665   0.2410   0.2139   0.3178   6.4491   1.8006   5.2181   2.0624 1.230952 2.737816 
1 1 1    4   17   64 o   4.1930   1.2753   0.0360   0.1926   0.0501   0.2592   0.0186   0.2879   4.1609   1.7721   4.2250   1.8346 -0.6410694E-01 2.550695 
1 1 1    4   17   65 o   3.7542   1.1547   0.0038   0.1624  -0.0450   0.2210   0.0611   0.2395   3.4828   1.5540   4.0256   1.7085 -0.5428166 2.309489 
1 1 1    4   17   66 o   11.129   0.6621   1.2945   0.1468   1.2917   0.1994   1.2979   0.2170   11.136   0.8954   11.122   0.9755 0.1470280E-01 1.324141 
1 1 1    4   17   67 o   4.4731   1.1446   0.2156   0.1321   0.1823   0.1825   0.2522   0.1914   4.2363   1.5908   4.7099   1.6461 -0.4735737 2.289189 
1 1 1    4   17   68 o   8.1052   0.7268   0.7074   0.1176   0.6813   0.1604   0.7376   0.1729   7.9554   1.0083   8.2550   1.0470 -0.2996650 1.453564 
1 1 1    4   17   69 o   4.8910   1.0164   0.2937   0.1105   0.4043   0.1606   0.1945   0.1522   5.7180   1.4114   4.0640   1.4628 1.653952 2.032699 
1 1 1    4   17   70 o   4.4968   0.9690   0.2552   0.0981   0.1803   0.1355   0.3378   0.1422   3.8439   1.3805   5.1496   1.3601 -1.305678 1.937997 
1 1 1    4   17   71 o   6.3488   0.7490   0.4680   0.0912   0.5026   0.1221   0.4246   0.1370   6.7532   0.9041   5.9443   1.1944 0.8088765 1.497987 
1 1 1    4   17   72 o   2.8933   0.8614   0.0518   0.0854   0.0742   0.1126   0.0214   0.1309   2.9829   1.2091   2.8037   1.2272 0.1791954 1.722758 
1 1 1    4   17   73 o   3.5989   0.8412   0.1538   0.0704   0.1576   0.0996   0.1500   0.0995   3.6362   1.1898   3.5616   1.1894 0.7456136E-01 1.682344 
1 1 1    4   17   74 o   2.3797   0.7319   0.0089   0.0650   0.0085   0.0921   0.0092   0.0918   2.3789   1.0353   2.3806   1.0349 -0.1650572E-02 1.463873 
1 1 1    4   17   75 o   3.5201   0.7102   0.1396   0.0565   0.2133   0.0814   0.0713   0.0784   4.3035   0.9692   2.7367   1.0384 1.566843 1.420386 
1 1 1    4   17   76 o   2.2317   0.6707   0.0164   0.0523   0.0191   0.0748   0.0138   0.0732   2.2607   0.9569   2.2027   0.9401 0.5803442E-01 1.341416 
1 1 1    4   17   77 o   3.1094   0.6355   0.1099   0.0434   0.0739   0.0630   0.1423   0.0598   2.6691   0.9433   3.5497   0.8520 -0.8805673 1.271082 
1 1 1    4   18    0 f  262.551   1.6130  689.534   11.976  689.534   11.976  689.534   11.976  262.551   2.2811  262.551   2.2811 0.000000 0.000000 
1 1 1    4   18    1 o  592.573   2.9560  3512.48   35.028  3481.01   49.030  3545.28   50.059  589.864   4.1561  595.281   4.2046 -5.417236 5.912000 
1 1 1    4   18    2 o  329.470   2.3878  1085.27   15.567  1081.96   20.554  1089.72   23.839  328.888   3.1248  330.051   3.6113 -1.162903 4.775568 
1 1 1    4   18    3 o  491.210   2.4908  2413.63   24.469  2405.57   34.488  2421.80   34.723  490.385   3.5164  492.036   3.5285 -1.650940 4.981502 
1 1 1    4   18    4 o  255.836   1.5313  654.599   7.8350  656.364   11.094  652.843   11.066  256.180   2.1653  255.492   2.1657 0.6880341 3.062501 
1 1 1    4   18    5 o  277.483   1.6046  770.070   8.9051  771.040   12.629  769.111   12.559  277.657   2.2742  277.309   2.2644 0.3474731 3.209294 
1 1 1    4   18    6 f  274.821   1.8661  755.423   10.232  755.246   15.002  755.577   13.991  274.789   2.7297  274.853   2.5452 -0.6390381E-01 3.732228 
1 1 1    4   18    7 o   70.164   2.1478   49.122   3.0099   51.601   4.3997   46.940   4.1266   71.824   3.0628   68.505   3.0120 3.319954 4.295680 
1 1 1    4   18    8 o  100.960   1.9318  102.148   3.8790   99.968   5.7651  103.951   5.2435   99.972   2.8834  101.947   2.5717 -1.974365 3.863588 
1 1 1    4   18    9 o  348.941   2.0239  1216.85   13.950  1224.45   21.517  1211.33   18.322  349.875   3.0749  348.007   2.6324 1.867401 4.047799 
1 1 1    4   18   10 o  175.349   1.3837  307.477   4.8510  306.268   6.7710  308.751   6.9534  174.996   1.9346  175.703   1.9787 -0.7074280 2.767343 
1 1 1    4   18   11 o  444.003   2.2730  1971.83   20.183  1984.82   28.757  1959.23   28.332  445.442   3.2280  442.563   3.2009 2.879730 4.545962 
1 1 1    4   18   12 o  174.836   1.5154  306.721   5.2147  311.542   6.8244  299.956   8.0841  176.495   1.9333  173.177   2.3340 3.317490 3.030753 
1 1 1    4   18   13 o  180.137   1.9554  324.545   7.0419  325.669   10.114  323.488   9.8102  180.439   2.8027  179.835   2.7275 0.6040802 3.910850 
1 1 1    4   18   14 o  453.728   2.5294  2059.64   22.954  2056.23   32.441  2063.05   32.482  453.353   3.5779  454.104   3.5765 -0.7506104 5.058886 
1 1 1    4   18   15 o   31.136   4.7642   10.085   2.8803   10.297   4.1801   9.8937   3.9744   31.445   6.8377   30.828   6.6361 0.6166172 9.528481 
1 1 1    4   18   16 o  207.814   1.4970  431.972   6.2213  429.833   8.8428  434.069   8.7544  207.305   2.1328  208.324   2.1011 -1.019440 2.993930 
1 1 1    4   18   17 o  238.088   1.9665  566.776   8.9740  566.078   11.190  568.035   15.024  237.894   2.3518  238.281   3.1525 -0.3872528 3.933090 
1 1 1    4   18   18 o  430.765   2.4032  1856.28   20.701  1837.31   28.979  1876.05   29.583  428.519   3.3812  433.010   3.4160 -4.491150 4.806437 
1 1 1    4   18   19 o  103.017   1.5491  106.162   3.1910  105.544   4.5483  106.760   4.4781  102.721   2.2139  103.312   2.1673 -0.5905914 3.098142 
1 1 1    4   18   20 f  140.393   1.4364  196.830   4.0092  200.003   6.0295  194.315   5.3678  141.404   2.1320  139.382   1.9256 2.021667 2.872873 
1 1 1    4   18   21 o   91.661   1.7429   83.939   3.1758   83.056   4.2527   85.052   4.7750   91.118   2.3336   92.203   2.5894 -1.084435 3.485796 
1 1 1    4   18   22 o  315.572   1.7532  996.560   11.031  993.580   16.237  999.115   15.034  315.128   2.5763  316.016   2.3786 -0.8888550 3.506425 
1 1 1    4   18   23 o   21.724   4.2063   4.8700   1.9911   6.9208   2.7448   2.5922   2.8927   25.776   5.4879   17.672   6.3762 8.104187 8.412656 
1 1 1    4   18   24 o   56.774   1.8121   32.155   2.0522   30.972   2.7836   33.563   3.0374   55.635   2.5017   57.914   2.6224 -2.279167 3.624246 
1 1 1    4   18   25 o  313.062   1.7152  980.630   10.739  974.689   15.101  986.709   15.275  312.103   2.4192  314.021   2.4321 -1.917511 3.430439 
1 1 1    4   18   26 o  185.361   1.2326  343.812   4.5682  350.626   6.4298  336.867   6.4915  187.217   1.7172  183.505   1.7687 3.712158 2.465204 
1 1 1    4   18   27 o  156.778   1.1895  245.640   3.7225  249.708   5.4577  242.101   5.0904  157.989   1.7272  155.568   1.6361 2.421875 2.379078 
1 1 1    4   18   28 o  196.354   1.2011  385.643   4.7150  388.486   6.7703  382.965   6.5703  197.055   1.7179  195.652   1.6791 1.403214 2.402144 
1 1 1    4   18   29 o   30.298   2.3558   9.0840   1.4161   10.079   2.1775   8.3547   1.8641   31.716   3.4327   28.879   3.2274 2.837120 4.711690 
1 1 1    4   18   30 o  106.888   1.0538  114.301   2.2523  114.189   3.2201  114.409   3.1515  106.836   1.5070  106.940   1.4735 -0.1040421 2.107659 
1 1 1    4   18   31 o   50.863   1.4464   25.884   1.4710   26.329   2.1115   25.464   2.0504   51.287   2.0585   50.439   2.0325 0.8488083 2.892847 
1 1 1    4   18   32 o   78.779   1.1984   62.165   1.8860   60.715   2.7150   63.517   2.6217   77.889   1.7429   79.670   1.6454 -1.780487 2.396838 
1 1 1    4   18   33 o  102.735   0.9775  105.861   1.9890  107.538   2.6471  103.685   3.0143  103.676   1.2766  101.794   1.4806 1.882446 1.954981 
1 1 1    4   18   34 o  129.671   0.9832  168.249   2.5494  168.156   3.6397  168.337   3.5721  129.635   1.4038  129.706   1.3770 -0.7119751E-01 1.966418 
1 1 1    4   18   35 o   67.489   1.0109   45.799   1.3571   42.860   1.9843   48.382   1.8601   65.442   1.5161   69.535   1.3375 -4.093742 2.021778 
1 1 1    4   18   36 o  109.149   0.9528  119.243   2.0722  119.494   2.8140  118.946   3.0628  109.278   1.2876  109.020   1.4047 0.2573853 1.905507 
1 1 1    4   18   37 o  114.538   0.9674  131.525   2.2022  133.444   2.9658  129.166   3.2878  115.477   1.2841  113.600   1.4471 1.877258 1.934724 
1 1 1    4   18   38 o   32.777   1.6597   10.686   1.0410   10.484   1.2903   11.061   1.7622   32.349   1.9943   33.204   2.6535 -0.8542976 3.319416 
1 1 1    4   18   39 o   98.426   0.8276   96.877   1.6283   95.051   2.2563   98.861   2.3522   97.460   1.1575   99.392   1.1833 -1.932411 1.655294 
1 1 1    4   18   40 o   72.336   0.7545   52.346   1.0910   52.817   1.5691   51.905   1.5181   72.650   1.0799   72.021   1.0539 0.6289978 1.508927 
1 1 1    4   18   41 o   30.370   1.1533   9.2358   0.6986   10.195   1.0026   8.3311   0.9739   31.903   1.5713   28.837   1.6886 3.066368 2.306617 
1 1 1    4   18   42 o   44.681   0.8350   19.961   0.7457   20.679   1.0783   19.302   1.0323   45.450   1.1863   43.912   1.1755 1.538128 1.670014 
1 1 1    4   18   43 o   79.360   0.6838   63.029   1.0853   62.745   1.5330   63.314   1.5368   79.180   0.9680   79.539   0.9661 -0.3586578 1.367636 
1 1 1    4   18   44 o   56.802   0.6765   32.284   0.7681   32.005   1.0673   32.583   1.1064   56.549   0.9437   57.056   0.9695 -0.5069275 1.353003 
1 1 1    4   18   45 o   9.6747   2.0796   0.8661   0.4997   0.0872   0.7319   1.5461   0.6838   7.2103   3.0196   12.139   2.8603 -4.928739 4.159258 
1 1 1    4   18   46 o   36.267   0.6968   13.205   0.5040   12.324   0.7224   14.041   0.7035   35.083   1.0296   37.452   0.9392 -2.368385 1.393660 
1 1 1    4   18   47 o   43.958   0.6044   19.343   0.5314   19.535   0.7523   19.152   0.7507   44.175   0.8514   43.740   0.8582 0.4350510 1.208883 
1 1 1    4   18   48 o   11.217   1.7352   1.3342   0.3770   1.1857   0.5664   1.4523   0.5051   10.619   2.6680   11.814   2.2194 -1.194534 3.470454 
1 1 1    4   18   49 o   38.700   0.6758   15.037   0.4672   14.926   0.8886   15.080   0.5493   38.586   1.1515   38.814   0.7076 -0.2278442 1.351523 
1 1 1    4   18   50 o   44.967   0.4579   20.217   0.4058   20.376   0.6311   20.104   0.5299   45.114   0.6995   44.820   0.5912 0.2939682 0.9158506 
1 1 1    4   18   51 o   27.990   0.5109   7.8670   0.2761   7.9281   0.3485   7.7638   0.4526   28.142   0.6192   27.838   0.8129 0.3041534 1.021900 
1 1 1    4   18   52 o   10.095   1.8815   1.0675   0.3850   1.2313   0.5746   0.9342   0.5186   10.765   2.6770   9.4257   2.6445 1.338918 3.762938 
1 1 1    4   18   53 o   9.9465   2.0397   1.0623   0.4238   1.1568   0.5257   0.8870   0.7162   10.416   2.5421   9.4769   3.1905 0.9392881 4.079407 
1 1 1    4   18   54 o   58.332   0.4678   34.099   0.5456   34.140   0.7797   34.060   0.7639   58.365   0.6680   58.299   0.6551 0.6581879E-01 0.9356101 
1 1 1    4   18   55 o   42.995   0.4310   18.517   0.3699   18.687   0.5423   18.369   0.5058   43.177   0.6280   42.813   0.5906 0.3632736 0.8620900 
1 1 1    4   18   56 o   29.686   0.3813   8.8298   0.2264   8.9817   0.3228   8.6830   0.3175   29.937   0.5392   29.435   0.5393 0.5020447 0.7626157 
1 1 1    4   18   57 o   9.0049   1.0222   0.8254   0.1839   0.8159   0.2530   0.8359   0.2677   8.9541   1.4126   9.0557   1.4779 -0.1015816 2.044395 
1 1 1    4   18   58 o   33.123   0.2126   10.990   0.1407   11.201   0.1960   10.766   0.2022   33.452   0.2930   32.795   0.3083 0.6568756 0.4252900 
1 1 1    4   18   59 o   4.8688   1.0900   0.2292   0.1184   0.1717   0.1526   0.3160   0.1875   4.2652   1.4718   5.4724   1.6083 -1.207220 2.180037 
1 1 1    4   18   60 o   5.2926   1.4768   0.1673   0.2446   0.3403   0.3163  -0.0896   0.3856   5.9346   2.1118   4.6507   2.0650 1.283844 2.953588 
1 1 1    4   18   61 o   15.335   0.7688   2.4343   0.2291   2.5371   0.2951   2.2782   0.3634   15.793   0.9341   14.877   1.2214 0.9162035 1.537674 
1 1 1    4   18   62 o   11.589   0.8581   1.4242   0.1924   1.5505   0.2504   1.2420   0.3007   12.293   1.0186   10.886   1.3811 1.406505 1.716107 
1 1 1    4   18   63 o   4.9828   1.3343   0.2229   0.1752   0.2063   0.2150   0.2558   0.3024   4.6840   1.7328   5.2816   2.0295 -0.5976896 2.668654 
1 1 1    4   18   64 o   10.118   0.8558   1.0923   0.1715   1.1761   0.2336   0.9944   0.2525   10.590   1.1029   9.6465   1.3088 0.9434233 1.711534 
1 1 1    4   18   65 o   4.9554   1.2273   0.2716   0.1504   0.2642   0.2074   0.2799   0.2184   4.8955   1.7131   5.0153   1.7578 -0.1197438 2.454522 
1 1 1    4   18   66 o   3.0719   0.9921  -0.0784   0.1362  -0.0537   0.1912  -0.1037   0.1939   3.1460   1.4227   2.9978   1.3831 0.1482317 1.984198 
1 1 1    4   18   67 o   10.528   0.5950   1.1633   0.1251   1.1512   0.1725   1.1767   0.1818   10.481   0.8229   10.574   0.8596 -0.9327984E-01 1.190016 
1 1 1    4   18   68 o   5.1960   1.0132   0.3342   0.1092   0.3612   0.1505   0.3042   0.1586   5.4505   1.3787   4.9416   1.4852 0.5088420 2.026484 
1 1 1    4   18   69 o   5.0187   0.9908   0.3239   0.1033   0.3149   0.1481   0.3325   0.1442   4.9318   1.4228   5.1056   1.3794 -0.1738725 1.981672 
1 1 1    4   18   70 o   2.6612   0.8511  -0.0244   0.0971   0.0111   0.1437  -0.0542   0.1317   2.8516   1.2641   2.4708   1.1399 0.3808811 1.702146 
1 1 1    4   18   71 o   2.5932   0.8134  -0.0005   0.0841   0.0119   0.1182  -0.0132   0.1199   2.6499   1.1629   2.5365   1.1377 0.1133261 1.626894 
1 1 1    4   18   72 o   3.1247   0.8529   0.0931   0.0783   0.1383   0.1074   0.0419   0.1143   3.4631   1.2306   2.7863   1.1813 0.6767800 1.705835 
1 1 1    4   18   73 o   5.0735   0.6593   0.2916   0.0644   0.2936   0.0911   0.2895   0.0911   5.0939   0.9281   5.0531   0.9368 0.4078960E-01 1.318670 
1 1 1    4   18   74 o   3.8166   0.7317   0.1704   0.0590   0.2224   0.0841   0.1200   0.0828   4.3889   0.9826   3.2442   1.0845 1.144709 1.463424 
1 1 1    4   18   75 o   3.8667   0.6645   0.1709   0.0515   0.2138   0.0746   0.1320   0.0711   4.3521   0.8880   3.3813   0.9887 0.9707861 1.328957 
1 1 1    4   18   76 o   4.0974   0.5588   0.1851   0.0446   0.1643   0.0649   0.2039   0.0615   3.8122   0.8696   4.3825   0.7022 -0.5702105 1.117670 
1 1 1    4   19    0 o  300.805   2.0671  905.205   17.584  905.205   17.584  905.205   17.584  300.805   2.9234  300.805   2.9234 0.000000 0.000000 
1 1 1    4   19    1 o  153.269   1.6491  234.502   5.0154  238.480   7.6134  231.453   6.6662  154.414   2.4653  152.125   2.1910 2.289139 3.298205 
1 1 1    4   19    2 o  125.774   1.4741  158.174   3.7075  154.421   5.2031  162.046   5.2842  124.258   2.0937  127.289   2.0757 -3.031242 2.948189 
1 1 1    4   19    3 o  261.268   1.5526  682.249   8.1091  668.798   11.256  696.765   11.693  258.593   2.1763  263.944   2.2150 -5.350800 3.105266 
1 1 1    4   19    4 o  404.903   2.1082  1639.91   17.072  1637.91   24.110  1641.91   24.177  404.656   2.9790  405.150   2.9838 -0.4938660 4.216344 
1 1 1    4   19    5 o  324.785   1.7740  1055.03   11.523  1050.40   16.230  1059.73   16.364  324.068   2.5040  325.503   2.5137 -1.435242 3.548088 
1 1 1    4   19    6 o  184.040   1.4171  338.953   5.2119  344.599   7.2617  332.955   7.4849  185.622   1.9560  182.458   2.0511 3.164169 2.834288 
1 1 1    4   19    7 o   75.420   2.2120   56.966   3.3309   53.198   4.7135   60.725   4.7078   72.925   3.2317   77.915   3.0211 -4.989906 4.423954 
1 1 1    4   19    8 o  378.731   2.0817  1434.76   15.768  1427.65   22.234  1441.95   22.365  377.787   2.9426  379.675   2.9453 -1.888275 4.163396 
1 1 1    4   19    9 o  166.904   1.5889  278.195   5.2439  281.415   8.0652  275.838   6.9020  167.737   2.4041  166.071   2.0780 1.666153 3.177740 
1 1 1    4   19   10 f  157.584   1.5753  248.852   4.9406  243.224   7.3132  253.577   6.7009  155.941   2.3449  159.228   2.1042 -3.287186 3.150564 
1 1 1    4   19   11 o  392.722   2.5313  1542.30   19.717  1537.11   26.224  1549.05   29.904  391.975   3.3451  393.469   3.8000 -1.493652 5.062600 
1 1 1    4   19   12 o  231.859   2.0412  538.250   9.3167  535.052   14.498  540.500   12.160  231.265   3.1346  232.454   2.6155 -1.188599 4.082456 
1 1 1    4   19   13 o  197.605   1.5872  390.531   6.2658  391.214   9.0826  389.911   8.6553  197.768   2.2963  197.441   2.1919 0.3276825 3.174454 
1 1 1    4   19   14 o  200.643   1.5635  402.253   6.2690  412.544   9.0879  392.910   8.6591  203.088   2.2374  198.197   2.1845 4.890656 3.126982 
1 1 1    4   19   15 o  386.613   2.3134  1495.42   17.887  1501.60   25.461  1489.38   25.134  387.402   3.2861  385.824   3.2572 1.577637 4.626829 
1 1 1    4   19   16 o  325.131   2.0081  1057.12   13.055  1039.61   18.209  1075.65   18.726  322.362   2.8244  327.900   2.8555 -5.538422 4.016294 
1 1 1    4   19   17 o  189.649   1.3417  359.760   5.0880  358.941   7.2696  360.547   7.1236  189.437   1.9187  189.861   1.8760 -0.4241791 2.683450 
1 1 1    4   19   18 o  339.876   2.5225  1155.97   17.137  1160.28   24.674  1151.96   23.820  340.483   3.6234  339.269   3.5104 1.214294 5.045002 
1 1 1    4   19   19 o  277.483   1.6015  770.266   8.8874  769.951   12.601  770.578   12.537  277.426   2.2711  277.540   2.2585 -0.1134949 3.202915 
1 1 1    4   19   20 o  129.437   1.2947  167.438   3.3418  169.503   4.9322  165.685   4.5437  130.173   1.8945  128.701   1.7652 1.472061 2.589400 
1 1 1    4   19   21 o   83.542   1.4079   69.905   2.3495   72.620   3.2887   67.074   3.3577   85.203   1.9300   81.882   2.0503 3.320122 2.815761 
1 1 1    4   19   22 o  169.620   1.2618  287.821   4.2709  287.504   6.2497  288.099   5.8502  169.530   1.8432  169.709   1.7236 -0.1789093 2.523541 
1 1 1    4   19   23 o   20.463   3.9695   4.3051   1.8488   6.7018   2.4997   1.4110   2.7469   25.404   5.0996   15.523   6.0847 9.881212 7.939099 
1 1 1    4   19   24 o  201.243   1.4172  404.463   5.6869  396.324   7.7160  414.142   8.4142  199.034   1.9384  203.452   2.0679 -4.418640 2.834315 
1 1 1    4   19   25 o  375.750   2.0889  1413.58   15.698  1416.55   22.205  1410.62   22.195  376.144   2.9517  375.356   2.9565 0.7879333 4.177736 
1 1 1    4   19   26 o  151.249   1.1472  228.947   3.4688  233.121   4.8643  224.628   4.9480  152.653   1.5932  149.844   1.6510 2.808929 2.294416 
1 1 1    4   19   27 o  179.706   1.2335  322.615   4.4153  317.850   5.9608  328.408   6.5724  178.242   1.6721  181.170   1.8139 -2.928757 2.466999 
1 1 1    4   19   28 o  163.911   1.1225  268.780   3.6798  270.918   5.2310  266.685   5.1774  164.557   1.5894  163.266   1.5856 1.290405 2.245060 
1 1 1    4   19   29 o  182.012   1.2548  331.271   4.5564  328.177   6.2144  334.867   6.7004  181.098   1.7158  182.927   1.8314 -1.828354 2.509589 
1 1 1    4   19   30 o  140.793   1.0246  198.157   2.8838  204.076   4.1573  192.667   4.0036  142.817   1.4555  138.768   1.4426 4.048706 2.049236 
1 1 1    4   19   31 o  107.886   1.0361  116.467   2.2339  116.556   3.0995  116.371   3.2223  107.930   1.4359  107.842   1.4940 0.8823395E-01 2.072167 
1 1 1    4   19   32 o   83.264   1.0377   69.490   1.7109   68.539   2.6006   70.216   2.2719   82.757   1.5712   83.772   1.3560 -1.014549 2.075426 
1 1 1    4   19   33 o  130.907   1.0122  171.324   2.6331  172.852   3.9625  170.116   3.5237  131.424   1.5075  130.389   1.3512 1.034393 2.024440 
1 1 1    4   19   34 o   56.919   1.2105   32.839   1.3473   30.323   2.0952   34.613   1.7593   55.029   1.9037   58.808   1.4958 -3.778805 2.421066 
1 1 1    4   19   35 o  139.639   0.9608  195.140   2.6833  195.082   3.7932  195.197   3.7963  139.618   1.3584  139.660   1.3591 -0.4110718E-01 1.921574 
1 1 1    4   19   36 o   84.984   0.9179   72.387   1.5529   73.479   2.1057   71.084   2.2992   85.691   1.2287   84.276   1.3641 1.414940 1.835848 
1 1 1    4   19   37 o   85.054   0.8260   72.401   1.4045   72.796   1.9610   71.985   2.0125   85.293   1.1495   84.815   1.1864 0.4778519 1.651968 
1 1 1    4   19   38 o   34.500   1.2268   11.929   0.8456   12.564   1.1973   11.297   1.1945   35.418   1.6903   33.582   1.7785 1.835915 2.453635 
1 1 1    4   19   39 o   52.850   0.8612   27.929   0.9096   28.582   1.3191   27.338   1.2559   53.437   1.2343   52.263   1.2015 1.174583 1.722498 
1 1 1    4   19   40 o   91.558   0.7057   83.880   1.2922   84.269   1.8412   83.502   1.8140   91.767   1.0032   91.349   0.9929 0.4178391 1.411449 
1 1 1    4   19   41 o   78.635   0.7173   61.872   1.1280   62.647   1.6101   61.125   1.5808   79.119   1.0175   78.152   1.0113 0.9668274 1.434641 
1 1 1    4   19   42 o   33.148   1.0100   11.069   0.6657   9.9510   0.9574   12.116   0.9263   31.514   1.5190   34.781   1.3316 -3.267601 2.020068 
1 1 1    4   19   43 o   24.533   1.2185   6.0386   0.5962   6.0022   0.8746   6.0703   0.8149   24.461   1.7878   24.605   1.6561 -0.1436882 2.436935 
1 1 1    4   19   44 o   53.366   0.6678   28.495   0.7124   28.917   1.0265   28.102   0.9895   53.747   0.9549   52.986   0.9337 0.7616310 1.335567 
1 1 1    4   19   45 o   13.006   2.0719   1.7654   0.5271   1.4800   0.7231   2.0890   0.7700   11.871   3.0338   14.141   2.8225 -2.269971 4.143722 
1 1 1    4   19   46 o   28.108   0.8800   7.9225   0.4943   7.7932   0.7095   8.0445   0.6890   27.883   1.2723   28.332   1.2159 -0.4488316 1.759910 
1 1 1    4   19   47 o   70.397   0.5636   49.614   0.7934   49.992   1.1180   49.230   1.1262   70.668   0.7910   70.126   0.8030 0.5422821 1.127176 
1 1 1    4   19   48 o   19.193   1.3060   3.7577   0.4516   3.5913   0.8383   3.8257   0.5360   18.862   2.2223   19.524   1.3726 -0.6626053 2.612030 
1 1 1    4   19   49 o   28.021   0.6399   7.8671   0.3542   7.8670   0.5454   7.8673   0.4657   28.017   0.9734   28.026   0.8309 -0.9050369E-02 1.279789 
1 1 1    4   19   50 o   38.094   0.4682   14.554   0.3560   14.006   0.5131   15.063   0.4944   37.400   0.6860   38.789   0.6373 -1.389004 0.9363292 
1 1 1    4   19   51 o   40.518   0.5144   16.440   0.3901   16.429   0.4744   16.461   0.6858   40.511   0.5855   40.526   0.8461 -0.1478577E-01 1.028886 
1 1 1    4   19   52 o   71.732   0.4757   51.490   0.6802   50.848   0.9226   52.255   1.0069   71.247   0.6475   72.217   0.6972 -0.9696198 0.9514425 
1 1 1    4   19   53 o   23.768   0.8092   5.6675   0.3813   5.8261   0.5821   5.5482   0.5047   24.049   1.2102   23.487   1.0745 0.5624161 1.618336 
1 1 1    4   19   54 o   23.050   0.7010   5.2843   0.3192   5.7171   0.4991   4.9847   0.4152   23.832   1.0471   22.268   0.9323 1.563787 1.402047 
1 1 1    4   19   55 o   5.5376   1.5981   0.1315   0.2779   0.1831   0.4205   0.0914   0.3703   5.8411   2.3494   5.2342   2.1671 0.6068616 3.196222 
1 1 1    4   19   56 o   40.395   0.3829   16.321   0.3069   16.654   0.4665   16.067   0.4076   40.751   0.5723   40.038   0.5090 0.7135735 0.7658960 
1 1 1    4   19   57 o   13.713   0.6534   1.8916   0.1789   2.0546   0.2610   1.7472   0.2456   14.269   0.9146   13.156   0.9335 1.113117 1.306861 
1 1 1    4   19   58 o   10.742   0.6886   1.1688   0.1479   1.2172   0.2101   1.1213   0.2082   10.965   0.9580   10.520   0.9894 0.4451761 1.377210 
1 1 1    4   19   59 o   3.8504   1.1010   0.0741   0.1314   0.0802   0.1814   0.0675   0.1906   3.8491   1.5452   3.8517   1.5690 -0.2640009E-02 2.202088 
1 1 1    4   19   60 o   17.197   0.3523   2.9779   0.0800   2.9629   0.2261   2.9800   0.0855   17.141   0.6596   17.253   0.2478 -0.1111851 0.7046587 
1 1 1    4   19   61 f   31.233   0.3960   9.9214   0.2203   10.036   0.2593   9.6230   0.4180   31.616   0.4100   30.850   0.6775 0.7654152 0.7919219 
1 1 1    4   19   62 o   7.3985   1.1955   0.6393   0.1802   0.8288   0.2397   0.3929   0.2733   8.8525   1.3538   5.9446   1.9708 2.907876 2.390950 
1 1 1    4   19   63 o   18.449   0.5060   3.5457   0.1764   3.7225   0.2198   3.2258   0.2957   19.173   0.5731   17.724   0.8341 1.448416 1.012001 
1 1 1    4   19   64 o   6.6840   1.0923   0.5275   0.1427   0.5946   0.1864   0.4325   0.2217   7.3214   1.3213   6.0466   1.7398 1.274874 2.184684 
1 1 1    4   19   65 o   3.6990   1.0996   0.0610   0.1392   0.0044   0.1921   0.1236   0.2021   3.3891   1.4851   4.0089   1.6220 -0.6198339 2.199172 
1 1 1    4   19   66 o   4.5474   1.1280   0.2359   0.1271   0.2433   0.1753   0.2278   0.1846   4.5930   1.5781   4.5017   1.6122 0.9132671E-01 2.256036 
1 1 1    4   19   67 o   10.916   0.5265   1.2669   0.1129   1.4760   0.1565   1.0394   0.1632   11.927   0.6560   9.9055   0.8236 2.021399 1.052939 
1 1 1    4   19   68 o   4.0945   1.0182   0.2075   0.1039   0.2253   0.1442   0.1884   0.1497   4.2336   1.4317   3.9554   1.4483 0.2782590 2.036498 
1 1 1    4   19   69 o   3.3310   0.9117   0.0785   0.0989  -0.0689   0.1412   0.2203   0.1385   2.5032   1.1646   4.1588   1.4031 -1.655624 1.823476 
1 1 1    4   19   70 o   5.0662   0.8533   0.3124   0.0870   0.4086   0.1259   0.2245   0.1203   5.8969   1.1081   4.2355   1.2979 1.661456 1.706537 
1 1 1    4   19   71 o   2.9351   0.8230   0.0592   0.0775   0.1386   0.1090  -0.0222   0.1103   3.4697   1.2391   2.4005   1.0834 1.069132 1.645959 
1 1 1    4   19   72 o   2.4852   0.7646   0.0109   0.0713  -0.0033   0.1004   0.0253   0.1012   2.3975   1.0604   2.5729   1.1018 -0.1753106 1.529199 
1 1 1    4   19   73 o   6.8979   0.4221   0.4960   0.0580   0.5642   0.0839   0.4338   0.0802   7.3638   0.5694   6.4320   0.6232 0.9317312 0.8441859 
1 1 1    4   19   74 o   2.5904   0.7243   0.0527   0.0563   0.0290   0.0798   0.0761   0.0794   2.3911   0.9991   2.7898   1.0489 -0.3987176 1.448549 
1 1 1    4   19   75 o   2.9082   0.7060   0.0911   0.0499   0.1089   0.0717   0.0743   0.0695   3.1048   1.0094   2.7116   0.9874 0.3932135 1.412038 
1 1 1    4   19   76 o   1.9512   0.6051  -0.0107   0.0465  -0.0426   0.0661   0.0206   0.0654   1.7403   0.8046   2.1621   0.9040 -0.4217637 1.210227 
1 1 1    4   20    0 o  288.493   1.9726  832.637   16.092  832.637   16.092  832.637   16.092  288.493   2.7896  288.493   2.7896 0.000000 0.000000 
1 1 1    4   20    1 o  300.801   1.8397  904.995   11.067  910.356   15.740  899.754   15.564  301.682   2.6087  299.921   2.5947 1.761414 3.679359 
1 1 1    4   20    2 o  416.285   2.3572  1733.63   19.625  1739.61   27.868  1727.75   27.641  416.997   3.3415  415.573   3.3256 1.423187 4.714356 
1 1 1    4   20    3 o  516.724   3.0008  2670.94   31.001  2635.52   43.200  2708.54   44.515  513.196   4.2089  520.251   4.2782 -7.054382 6.001514 
1 1 1    4   20    4 f  461.177   2.9660  2129.27   27.317  2109.90   39.614  2146.83   37.721  459.167   4.3137  463.187   4.0719 -4.019928 5.931967 
1 1 1    4   20    5 o  209.092   2.0113  437.216   8.3954  435.327   11.516  439.358   12.265  208.613   2.7602  209.572   2.9262 -0.9596252 4.022584 
1 1 1    4   20    6 o  150.282   1.6555  225.831   4.9703  227.292   7.2137  224.511   6.8580  150.744   2.3927  149.820   2.2887 0.9234314 3.311078 
1 1 1    4   20    7 o  144.334   1.6707  208.622   4.8171  200.156   6.8812  216.758   6.7455  141.458   2.4322  147.210   2.2911 -5.751984 3.341405 
1 1 1    4   20    8 o  349.855   2.4784  1221.37   17.080  1243.38   26.675  1206.08   22.236  352.503   3.7836  347.207   3.2021 5.295319 4.956720 
1 1 1    4   20    9 o  318.297   2.2360  1010.85   13.943  1000.21   17.944  1027.08   22.150  316.201   2.8374  320.392   3.4567 -4.191101 4.472071 
1 1 1    4   20   10 o  128.018   1.9079  164.241   4.7101  165.075   5.9298  162.816   7.7531  128.465   2.3079  127.571   3.0387 0.8939285 3.815817 
1 1 1    4   20   11 o  221.934   1.7091  492.717   7.5854  494.347   10.654  491.042   10.802  222.307   2.3963  221.561   2.4377 0.7454071 3.418275 
1 1 1    4   20   12 o  222.701   2.7251  500.072   11.890  516.179   15.481  476.903   18.567  227.126   3.4081  218.276   4.2531 8.849411 5.450145 
1 1 1    4   20   13 o  150.835   1.3791  227.610   4.1583  229.315   5.8047  225.812   5.9597  151.416   1.9168  150.254   1.9832 1.162201 2.758126 
1 1 1    4   20   14 o  108.430   1.4932  117.701   3.2351  120.635   4.5158  114.608   4.6368  109.820   2.0560  107.040   2.1659 2.780144 2.986368 
1 1 1    4   20   15 o  468.787   2.5863  2199.63   24.249  2204.62   34.279  2194.63   34.307  469.319   3.6519  468.254   3.6632 1.065216 5.172634 
1 1 1    4   20   16 o  174.733   1.4466  305.464   5.0515  304.137   7.2788  306.697   7.0162  174.366   2.0872  175.101   2.0035 -0.7347260 2.893169 
1 1 1    4   20   17 o  190.892   1.3644  364.645   5.2068  369.704   7.2857  359.363   7.4439  192.247   1.8949  189.537   1.9637 2.710007 2.728866 
1 1 1    4   20   18 o  183.685   1.3318  337.608   4.8911  342.223   6.8616  332.840   6.9740  184.963   1.8549  182.408   1.9116 2.555145 2.663616 
1 1 1    4   20   19 o   51.903   2.1460   27.202   2.2006   31.913   3.1024   22.430   3.1220   56.471   2.7469   47.335   3.2978 9.135994 4.291996 
1 1 1    4   20   20 o  182.124   1.3169  331.956   4.7872  334.171   6.5783  329.462   6.9797  182.772   1.7996  181.476   1.9230 1.296783 2.633744 
1 1 1    4   20   21 o  171.981   1.2365  295.932   4.2524  299.737   5.9814  292.044   6.0466  173.100   1.7277  170.863   1.7694 2.237350 2.473048 
1 1 1    4   20   22 o  192.536   1.2323  370.835   4.7438  370.371   6.6279  371.321   6.7927  192.414   1.7223  192.659   1.7629 -0.2447510 2.464568 
1 1 1    4   20   23 o   90.324   1.1742   81.604   2.1200   81.260   2.9484   81.973   3.0505   90.127   1.6357   90.520   1.6850 -0.3934021 2.348353 
1 1 1    4   20   24 o  131.678   1.3381  173.412   3.5227  176.081   5.0686  170.918   4.8993  132.658   1.9104  130.699   1.8743 1.957962 2.676279 
1 1 1    4   20   25 o   64.956   1.2645   42.209   1.6419   42.401   2.3613   42.030   2.2846   65.098   1.8137   64.813   1.7625 0.2844543 2.528991 
1 1 1    4   20   26 o  155.325   1.1110  241.611   3.4459  246.258   4.7696  236.536   4.9840  156.892   1.5200  153.759   1.6207 3.132782 2.221981 
1 1 1    4   20   27 o  183.789   1.1829  337.973   4.3472  338.804   6.2168  337.178   6.0812  184.009   1.6893  183.569   1.6564 0.4398956 2.365838 
1 1 1    4   20   28 o   77.578   1.1064   60.167   1.6868   60.508   2.6474   59.935   2.1885   77.759   1.7023   77.398   1.4138 0.3607788 2.212844 
1 1 1    4   20   29 o   35.620   1.6672   12.718   1.1855   12.522   1.7225   12.895   1.6340   35.357   2.4359   35.883   2.2768 -0.5262566 3.334318 
1 1 1    4   20   30 o  118.612   0.9135  140.643   2.1648  143.212   3.1429  138.323   2.9861  119.640   1.3135  117.582   1.2698 2.057922 1.826923 
1 1 1    4   20   31 o   68.668   1.0137   47.502   1.3797   44.399   2.0537   50.054   1.8626   66.607   1.5417   70.729   1.3167 -4.121742 2.027419 
1 1 1    4   20   32 o   78.974   0.8737   62.351   1.3787   63.526   2.0015   61.290   1.9019   79.681   1.2559   78.267   1.2150 1.413460 1.747455 
1 1 1    4   20   33 o  124.501   0.8888  155.160   2.2102  153.952   3.2020  156.260   3.0545  124.036   1.2908  124.966   1.2221 -0.9303894 1.777547 
1 1 1    4   20   34 o  102.341   0.9107  103.947   1.8240  108.918   2.9264  100.789   2.3325  104.319   1.4026  100.364   1.1620 3.954811 1.821439 
1 1 1    4   20   35 o   98.414   0.8557   97.064   1.6687   95.836   2.5297   98.010   2.2202   97.858   1.2926   98.971   1.1217 -1.112961 1.711379 
1 1 1    4   20   36 o   42.932   1.1602   18.456   0.9960   19.028   1.4157   17.896   1.4014   43.591   1.6239   42.274   1.6576 1.317474 2.320471 
1 1 1    4   20   37 o   95.675   0.8163   91.595   1.5575   91.432   2.1235   91.784   2.2914   95.586   1.1108   95.764   1.1964 -0.1780548 1.632549 
1 1 1    4   20   38 o   56.599   0.9046   32.084   1.0197   32.247   1.3817   31.889   1.5110   56.759   1.2172   56.438   1.3386 0.3209763 1.809251 
1 1 1    4   20   39 o   10.294   2.5730   0.8935   0.6764   0.5079   0.9587   1.2757   0.9544   9.1862   3.5959   11.402   3.6812 -2.215836 5.146003 
1 1 1    4   20   40 o   40.986   0.9098   16.860   0.7441   15.976   1.0701   17.687   1.0352   39.942   1.3396   42.030   1.2315 -2.088272 1.819693 
1 1 1    4   20   41 o   75.784   0.6829   57.459   1.0349   58.473   1.4825   56.496   1.4453   76.435   0.9698   75.132   0.9618 1.302940 1.365856 
1 1 1    4   20   42 o   29.766   0.9838   8.8895   0.5846   8.6629   0.8469   9.0958   0.8079   29.401   1.4402   30.131   1.3407 -0.7300758 1.967636 
1 1 1    4   20   43 o   16.628   1.6027   2.8031   0.5285   2.5515   0.7762   3.0205   0.7216   15.919   2.4379   17.337   2.0811 -1.417425 3.205364 
1 1 1    4   20   44 o   76.562   0.5829   58.670   0.8926   58.474   1.2654   58.863   1.2592   76.435   0.8278   76.689   0.8210 -0.2542267 1.165845 
1 1 1    4   20   45 o   36.380   0.7167   13.302   0.5179   12.831   0.7717   13.688   0.6985   35.788   1.0781   36.972   0.9447 -1.183304 1.433439 
1 1 1    4   20   46 o   58.898   0.5769   34.677   0.6778   35.432   0.9995   34.034   0.9221   59.489   0.8401   58.307   0.7907 1.181709 1.153711 
1 1 1    4   20   47 o   81.484   0.5936   66.468   0.9671   67.582   1.3842   65.405   1.3518   82.150   0.8425   80.817   0.8363 1.332756 1.187110 
1 1 1    4   20   48 o   51.397   0.5551   26.394   0.5691   27.273   0.8412   25.653   0.7727   52.181   0.8060   50.612   0.7634 1.569351 1.110154 
1 1 1    4   20   49 o   55.201   0.5455   30.498   0.6015   31.018   0.8760   30.034   0.8274   55.644   0.7871   54.758   0.7555 0.8863716 1.091033 
1 1 1    4   20   50 o   12.291   1.3664   1.5704   0.3234   1.3679   0.4749   1.7457   0.4417   11.430   2.1561   13.152   1.6791 -1.722660 2.732793 
1 1 1    4   20   51 o   36.816   0.4445   13.459   0.3252   12.607   0.4312   14.582   0.4952   35.479   0.6076   38.153   0.6489 -2.674244 0.8890131 
1 1 1    4   20   52 o   58.871   0.4670   34.765   0.5402   34.900   0.7020   34.569   0.8459   59.024   0.5947   58.719   0.7203 0.3048134 0.9340270 
1 1 1    4   20   53 o   19.776   0.4843   3.8439   0.1761   3.7294   0.2095   4.1194   0.3249   19.294   0.5429   20.257   0.8020 -0.9625759 0.9685311 
1 1 1    4   20   54 o   15.547   0.9121   2.4381   0.2827   2.5542   0.4205   2.3423   0.3818   15.878   1.3242   15.215   1.2546 0.6626730 1.824179 
1 1 1    4   20   55 o   18.265   0.6750   3.3685   0.2445   3.3167   0.3690   3.4090   0.3264   18.130   1.0176   18.400   0.8871 -0.2704067 1.349923 
1 1 1    4   20   56 o   21.334   0.5108   4.5378   0.2150   4.8113   0.3365   4.3491   0.2796   21.865   0.7695   20.804   0.6719 1.061098 1.021593 
1 1 1    4   20   57 o   12.537   0.7501   1.5925   0.1874   1.6298   0.2786   1.5617   0.2532   12.664   1.0999   12.410   1.0201 0.2536173 1.500101 
1 1 1    4   20   58 f   8.2141   1.0225   0.7013   0.1641   0.7846   0.2445   0.6331   0.2213   8.7236   1.4012   7.7046   1.4895 1.018995 2.045004 
1 1 1    4   20   59 o   4.2432   1.1932   0.0998   0.1584  -0.0581   0.2553   0.1986   0.2020   3.8203   1.6903   4.6661   1.6848 -0.8457789 2.386491 
1 1 1    4   20   60 o   10.215   0.6991   1.0975   0.1324   0.9821   0.2289   1.1555   0.1623   9.7529   1.1735   10.677   0.7601 -0.9240131 1.398200 
1 1 1    4   20   61 o   6.1817   1.0413   0.4274   0.1225   0.3961   0.2103   0.4435   0.1507   5.9429   1.6893   6.4205   1.2179 -0.4776306 2.082541 
1 1 1    4   20   62 o   3.5151   1.0442   0.0421   0.1245   0.0569   0.1758   0.0272   0.1763   3.5886   1.4900   3.4415   1.4633 0.1470821 2.088388 
1 1 1    4   20   63 o   5.5973   1.2859   0.3559   0.1592   0.3306   0.1970   0.4035   0.2704   5.3574   1.6646   5.8372   1.9603 -0.4798446 2.571724 
1 1 1    4   20   64 o   6.4545   1.0795   0.4916   0.1361   0.5192   0.1775   0.4523   0.2118   6.7693   1.3593   6.1398   1.6774 0.6295347 2.159006 
1 1 1    4   20   65 o   8.1718   0.8124   0.7244   0.1315   0.6045   0.1814   0.8572   0.1910   7.4169   1.2228   8.9266   1.0699 -1.509788 1.624759 
1 1 1    4   20   66 o   3.8984   1.0639   0.1543   0.1176   0.1431   0.1626   0.1666   0.1704   3.8102   1.4830   3.9866   1.5258 -0.1763263 2.127752 
1 1 1    4   20   67 o   3.1253   0.9493   0.0456   0.1079   0.0814   0.1495   0.0068   0.1559   3.2894   1.3704   2.9611   1.3141 0.3282809 1.898655 
1 1 1    4   20   68 o   4.1297   0.9392   0.2080   0.0975   0.3203   0.1348   0.0845   0.1413   5.0429   1.3208   3.2165   1.3356 1.826395 1.878419 
1 1 1    4   20   69 o   3.3460   0.9204   0.1161   0.0887   0.1328   0.1250   0.0992   0.1259   3.4635   1.3123   3.2285   1.2911 0.2349303 1.840883 
1 1 1    4   20   70 o   6.5671   0.5866   0.4678   0.0770   0.4441   0.1071   0.4930   0.1107   6.3901   0.8383   6.7441   0.8207 -0.3540192 1.173168 
1 1 1    4   20   71 o   3.4112   0.8364   0.1316   0.0718   0.0854   0.1023   0.1762   0.1007   3.0036   1.1750   3.8188   1.1906 -0.8151722 1.672750 
1 1 1    4   20   72 o   3.7254   0.7454   0.1614   0.0657   0.2565   0.0908   0.0568   0.0953   4.7140   0.9940   2.7367   1.1110 1.977324 1.490761 
1 1 1    4   20   73 o   2.1592   0.6911  -0.0265   0.0638  -0.0211   0.0850  -0.0336   0.0966   2.1221   0.9547   2.1963   0.9994 -0.7421494E-01 1.382117 
1 1 1    4   20   74 o   2.8967   0.7049   0.0872   0.0510   0.1253   0.0736   0.0519   0.0708   3.2970   1.0161   2.4964   0.9771 0.8005979 1.409720 
1 1 1    4   20   75 o   2.2079   0.6496   0.0225   0.0477   0.0362   0.0680   0.0091   0.0670   2.3260   0.9409   2.0899   0.8959 0.2361665 1.299206 
1 1 1    4   21    0 o   73.077   2.6051   53.826   5.3555   53.826   5.3555   53.826   5.3555   73.077   3.6842   73.077   3.6842 0.000000 0.000000 
1 1 1    4   21    1 o  390.276   3.6007  1518.46   27.090  1500.48   33.949  1549.99   44.948  387.174   4.3842  393.378   5.7131 -6.204193 7.201437 
1 1 1    4   21    2 o  243.051   1.9244  591.232   9.2439  589.185   14.195  592.740   12.181  242.679   2.9247  243.424   2.5019 -0.7451019 3.848826 
1 1 1    4   21    3 o  224.166   1.7773  502.665   7.9669  515.782   11.304  489.720   11.230  227.072   2.4891  221.260   2.5377 5.812622 3.554672 
1 1 1    4   21    4 o  355.857   2.4690  1267.03   17.571  1277.20   25.015  1257.13   24.686  357.266   3.5009  354.449   3.4823 2.816376 4.937912 
1 1 1    4   21    5 o  310.552   2.0703  964.836   12.859  968.638   18.262  961.099   18.108  311.159   2.9346  309.946   2.9212 1.212555 4.140667 
1 1 1    4   21    6 o  186.155   1.7542  345.386   6.4314  353.797   10.064  339.579   8.3617  188.058   2.6757  184.251   2.2691 3.807266 3.508312 
1 1 1    4   21    7 o  191.593   1.6668  366.325   6.3624  376.720   9.4759  357.792   8.5854  194.060   2.4415  189.127   2.2697 4.933746 3.333544 
1 1 1    4   21    8 o  274.206   1.7179  752.038   9.4178  756.139   13.518  748.170   13.128  274.931   2.4585  273.481   2.4001 1.450378 3.435828 
1 1 1    4   21    9 o  278.630   1.6726  776.132   9.3057  784.787   13.588  768.485   12.771  280.090   2.4256  277.170   2.3038 2.919464 3.345292 
1 1 1    4   21   10 o  268.211   1.5888  719.521   8.5220  710.614   11.973  728.666   12.133  266.529   2.2460  269.893   2.2477 -3.364044 3.177542 
1 1 1    4   21   11 o  143.764   1.6080  206.480   4.5885  204.542   6.1111  208.984   6.9473  142.995   2.1368  144.533   2.4034 -1.538300 3.215940 
1 1 1    4   21   12 f  246.317   1.6576  606.984   8.1658  603.086   11.541  610.892   11.555  245.525   2.3503  247.109   2.3381 -1.584503 3.315194 
1 1 1    4   21   13 o  219.842   1.7223  483.498   7.5722  487.726   10.792  479.398   10.627  220.788   2.4439  218.896   2.4275 1.892487 3.444644 
1 1 1    4   21   14 o  254.442   1.5502  647.461   7.8741  651.484   11.507  643.918   10.798  255.182   2.2546  253.702   2.1281 1.479630 3.100383 
1 1 1    4   21   15 o   60.839   1.8474   36.974   2.2459   35.309   3.1016   38.810   3.2565   59.401   2.6107   62.277   2.6146 -2.875755 3.694826 
1 1 1    4   21   16 o  315.882   1.7895  997.910   11.288  988.858   15.509  1008.11   16.462  314.364   2.4667  317.399   2.5933 -3.034973 3.579029 
1 1 1    4   21   17 f  112.385   1.2132  126.341   2.7267  126.131   3.8326  126.556   3.8802  112.291   1.7066  112.479   1.7249 -0.1884308 2.426416 
1 1 1    4   21   18 o  280.842   1.5820  787.912   8.8734  812.119   12.961  766.560   12.173  284.893   2.2748  276.792   2.1990 8.101105 3.163912 
1 1 1    4   21   19 o  210.008   1.3302  441.026   5.5761  444.418   8.1615  438.057   7.6364  210.762   1.9362  209.254   1.8247 1.508102 2.660484 
1 1 1    4   21   20 o   32.446   2.5062   10.555   1.6240   11.232   2.2996   9.8817   2.2937   33.487   3.4336   31.406   3.6517 2.080727 5.012385 
1 1 1    4   21   21 o  153.545   1.1688  235.892   3.5878  234.574   5.1382  237.145   5.0120  153.125   1.6778  153.964   1.6277 -0.8388062 2.337575 
1 1 1    4   21   22 o  365.310   1.9444  1336.16   14.206  1337.62   20.164  1334.71   20.016  365.507   2.7584  365.112   2.7410 0.3948059 3.888711 
1 1 1    4   21   23 o  128.384   1.1769  164.842   3.0210  167.534   4.3350  162.300   4.2124  129.403   1.6750  127.366   1.6536 2.036583 2.353764 
1 1 1    4   21   24 o  161.697   1.0752  261.661   3.4714  260.126   5.0479  263.038   4.7814  161.245   1.5653  162.149   1.4744 -0.9044037 2.150333 
1 1 1    4   21   25 o  113.045   0.9509  127.847   2.1498  127.504   3.0553  128.184   3.0256  112.894   1.3532  113.195   1.3364 -0.3012390 1.901879 
1 1 1    4   21   26 o  108.939   0.9618  118.777   2.0911  119.425   2.8683  118.042   3.0549  109.258   1.3126  108.620   1.4062 0.6379395 1.923670 
1 1 1    4   21   27 o   64.750   1.0458   41.925   1.3531   42.550   1.9613   41.357   1.8691   65.210   1.5039   64.290   1.4536 0.9194641 2.091575 
1 1 1    4   21   28 o  100.017   1.2733   99.640   2.4676   98.191   3.1134  102.088   4.0470   99.055   1.5715  100.978   2.0039 -1.923233 2.546644 
1 1 1    4   21   29 o   42.156   1.2931   17.779   1.0899   18.216   1.5670   17.370   1.5168   42.657   1.8368   41.655   1.8206 1.001747 2.586221 
1 1 1    4   21   30 o   64.319   0.9479   41.356   1.2183   42.294   1.7670   40.505   1.6820   65.013   1.3590   63.624   1.3218 1.388916 1.895804 
1 1 1    4   21   31 o  129.838   0.8652  168.602   2.2456  171.078   3.2329  166.294   3.1216  130.758   1.2362  128.918   1.2107 1.839401 1.730307 
1 1 1    4   21   32 o   42.797   1.1212   18.327   0.9593   18.598   1.3814   18.074   1.3331   43.102   1.6025   42.491   1.5687 0.6107597 2.242491 
1 1 1    4   21   33 o   13.574   2.7840   1.8863   0.8228   1.2934   1.1898   2.4298   1.1392   11.912   4.1093   15.237   3.7570 -3.325201 5.567904 
1 1 1    4   21   34 o  134.310   0.8690  180.198   2.3235  183.851   3.4723  177.237   3.1266  135.536   1.2810  133.085   1.1747 2.451370 1.738008 
1 1 1    4   21   35 o   87.266   0.8020   76.216   1.3887   76.158   2.1001   76.260   1.8511   87.233   1.2038   87.300   1.0602 -0.6634521E-01 1.604057 
1 1 1    4   21   36 o   84.200   0.7226   70.940   1.2164   70.984   1.7456   70.899   1.6959   84.224   1.0363   84.175   1.0073 0.4877472E-01 1.445201 
1 1 1    4   21   37 o   41.213   0.9678   17.012   0.7974   16.457   1.1283   17.565   1.1271   40.541   1.3916   41.885   1.3455 -1.343727 1.935672 
1 1 1    4   21   38 o   69.410   0.7013   48.219   0.9733   47.051   1.3760   49.389   1.3768   68.568   1.0034   70.252   0.9799 -1.684036 1.402505 
1 1 1    4   21   39 o   40.960   1.0308   16.872   0.8384   17.414   1.1312   16.211   1.2489   41.698   1.3564   40.222   1.5525 1.475689 2.061525 
1 1 1    4   21   40 o   40.284   0.9395   16.261   0.7566   15.699   1.0700   16.822   1.0700   39.588   1.3514   40.981   1.3055 -1.393360 1.879007 
1 1 1    4   21   41 o   32.503   1.0866   10.606   0.7053   10.070   1.0050   11.127   0.9902   31.690   1.5857   33.317   1.4860 -1.627115 2.173160 
1 1 1    4   21   42 o   40.890   0.8228   16.737   0.6692   16.839   1.0011   16.654   0.8998   40.999   1.2209   40.780   1.1033 0.2186012 1.645525 
1 1 1    4   21   43 o   51.685   0.7110   26.676   0.7336   27.914   1.0784   25.611   1.0009   52.796   1.0213   50.573   0.9895 2.222591 1.422040 
1 1 1    4   21   44 o   51.108   0.6578   26.101   0.6618   26.468   1.0347   25.847   0.8609   51.406   1.0064   50.811   0.8472 0.5947151 1.315516 
1 1 1    4   21   45 o   45.523   0.6239   20.700   0.5645   21.204   0.8516   20.305   0.7540   46.013   0.9254   45.033   0.8371 0.9796333 1.247887 
1 1 1    4   21   46 o   38.954   0.6652   15.188   0.5133   15.306   0.7830   15.098   0.6798   39.082   1.0017   38.825   0.8755 0.2571030 1.330325 
1 1 1    4   21   47 o   19.906   1.4615   4.2033   0.5483   3.3002   0.8799   4.7768   0.7011   18.029   2.4401   21.784   1.6093 -3.754549 2.923028 
1 1 1    4   21   48 o   43.437   0.5683   18.951   0.4894   18.530   0.7383   19.282   0.6537   43.000   0.8585   43.875   0.7450 -0.8752861 1.136689 
1 1 1    4   21   49 o   48.847   0.4889   23.896   0.4777   24.136   0.6788   23.662   0.6722   49.089   0.6914   48.605   0.6915 0.4840393 0.9778951 
1 1 1    4   21   50 o   5.1885   1.5555  -0.0869   0.3011   0.2426   0.4204  -0.4342   0.4315   6.1131   2.3835   4.2640   1.9993 1.849053 3.111010 
1 1 1    4   21   51 o   62.062   0.4484   38.630   0.5555   39.168   0.7647   38.029   0.8082   62.524   0.6115   61.599   0.6560 0.9249954 0.8968328 
1 1 1    4   21   52 o   19.167   0.6775   3.6749   0.2449   3.6354   0.2994   3.7550   0.4260   19.030   0.7865   19.305   1.1034 -0.2745876 1.355044 
1 1 1    4   21   53 o   9.1481   1.2695   0.8638   0.2172   0.8031   0.2716   0.9714   0.3616   8.7429   1.6138   9.5532   1.9601 -0.8102484 2.538934 
1 1 1    4   21   54 o   13.463   0.6885   1.9648   0.1627   2.1544   0.1948   1.5268   0.2961   14.649   0.6648   12.277   1.2058 2.372084 1.376930 
1 1 1    4   21   55 o   10.515   1.1393   1.1682   0.2295   1.0362   0.3445   1.2736   0.3079   9.8604   1.8146   11.170   1.3782 -1.309197 2.278617 
1 1 1    4   21   56 o   15.986   0.6662   2.5584   0.2118   2.8944   0.3196   2.2951   0.2829   16.911   0.9450   15.060   0.9392 1.851176 1.332349 
1 1 1    4   21   57 o   4.5383   1.3232   0.0520   0.1963   0.2040   0.3024  -0.0588   0.2582   5.2168   2.0241   3.8598   1.7048 1.356984 2.646345 
1 1 1    4   21   58 o   15.910   0.5657   2.5788   0.1708   2.5084   0.2896   2.6163   0.2115   15.711   0.9216   16.109   0.6563 -0.3978052 1.131380 
1 1 1    4   21   59 o   4.6243   1.2371   0.1675   0.1550   0.2482   0.2461   0.1145   0.1995   5.1193   1.8586   4.1293   1.6333 0.9899926 2.474234 
1 1 1    4   21   60 o   11.958   0.5959   1.5391   0.1296   1.2557   0.2252   1.6796   0.1585   11.031   1.0208   12.885   0.6151 -1.854624 1.191750 
1 1 1    4   21   61 o   12.629   0.4503   1.5911   0.1042   1.6895   0.1928   1.5505   0.1239   12.864   0.7493   12.394   0.4997 0.4698143 0.9005803 
1 1 1    4   21   62 o   8.2870   0.7173   0.7384   0.1151   0.5570   0.1677   0.8998   0.1582   7.2421   1.1575   9.3319   0.8477 -2.089789 1.434683 
1 1 1    4   21   63 o   5.9066   0.9488   0.3965   0.1097   0.3756   0.1545   0.4178   0.1557   5.7357   1.3650   6.0775   1.3181 -0.3418260 1.897578 
1 1 1    4   21   64 f   5.0464   0.8274   0.3005   0.0246   0.3016   0.0248   0.2403   0.1906   5.4822   0.2266   4.6105   1.6393 0.8717384 1.654842 
1 1 1    4   21   65 o   8.5788   0.7116   0.7962   0.1220   0.7839   0.1698   0.8093   0.1756   8.5167   0.9966   8.6409   1.0160 -0.1242228 1.423223 
1 1 1    4   21   66 o   8.4686   0.6342   0.7777   0.1071   0.7690   0.1461   0.7879   0.1575   8.4399   0.8657   8.4974   0.9269 -0.5749226E-01 1.268313 
1 1 1    4   21   67 o   3.8097   0.9960   0.1746   0.1003   0.1675   0.1376   0.1825   0.1464   3.7499   1.3866   3.8696   1.4302 -0.1196933 1.992041 
1 1 1    4   21   68 o   4.7708   0.9151   0.2849   0.0899   0.2548   0.1260   0.3160   0.1282   4.4955   1.3173   5.0462   1.2706 -0.5507798 1.830252 
1 1 1    4   21   69 f   7.7713   0.5075   0.6429   0.0788   0.6086   0.1110   0.6777   0.1119   7.5509   0.7348   7.9917   0.7003 -0.4408731 1.015052 
1 1 1    4   21   70 o   2.5287   0.7803   0.0077   0.0751   0.0383   0.1071  -0.0219   0.1054   2.7062   1.1452   2.3513   1.0602 0.3549416 1.560643 
1 1 1    4   21   71 o   3.3797   0.8446   0.1300   0.0711   0.1333   0.1069   0.1274   0.0952   3.4197   1.2266   3.3398   1.1613 0.7995105E-01 1.689169 
1 1 1    4   21   72 f   3.3003   0.7614   0.1227   0.0617   0.1763   0.0843   0.0612   0.0903   3.8657   1.0597   2.7349   1.0935 1.130749 1.522760 
1 1 1    4   21   73 o   3.3547   0.7295   0.1253   0.0554   0.0822   0.0749   0.1773   0.0822   2.8242   1.0254   3.8851   1.0380 -1.060902 1.459057 
1 1 1    4   21   74 o   1.9085   0.6102  -0.0267   0.0503  -0.0442   0.0721  -0.0102   0.0701   1.8222   0.8417   1.9949   0.8837 -0.1726859 1.220407 
1 1 1    4   22    0 o  199.358   2.0747  397.817   11.693  397.817   11.693  397.817   11.693  199.358   2.9340  199.358   2.9340 0.000000 0.000000 
1 1 1    4   22    1 o  130.634   2.5169  170.650   6.5725  177.676   9.4542  164.077   9.1435  133.234   3.5480  128.033   3.5708 5.201050 5.033726 
1 1 1    4   22    2 o  165.148   1.5792  273.030   5.2020  275.570   7.1192  270.120   7.6197  165.975   2.1447  164.321   2.3185 1.654144 3.158351 
1 1 1    4   22    3 f  393.368   2.3585  1548.41   18.552  1535.57   25.951  1561.83   26.531  391.703   3.3126  395.033   3.3580 -3.330017 4.716990 
1 1 1    4   22    4 o  123.637   1.5688  152.891   3.8764  152.160   5.3756  153.682   5.5950  123.330   2.1794  123.944   2.2571 -0.6138763 3.137516 
1 1 1    4   22    5 o  139.675   1.4057  194.840   3.9017  197.873   5.8789  192.453   5.2161  140.643   2.0900  138.708   1.8802 1.934662 2.811311 
1 1 1    4   22    6 o  211.012   1.4027  445.327   5.9185  441.646   8.2752  449.182   8.4683  210.120   1.9692  211.904   1.9981 -1.783951 2.805381 
1 1 1    4   22    7 o  125.495   1.3598  157.570   3.4119  156.313   4.8793  158.773   4.7727  125.004   1.9517  125.985   1.8941 -0.9810562 2.719689 
1 1 1    4   22    8 f  192.772   1.2793  371.725   4.9321  372.151   6.9495  371.293   7.0009  192.884   1.8015  192.661   1.8169 0.2228699 2.558604 
1 1 1    4   22    9 o  199.763   1.3674  399.088   5.4211  398.348   7.2287  400.039   8.1952  199.556   1.8112  199.970   2.0491 -0.4143219 2.734826 
1 1 1    4   22   10 o  157.916   1.2009  249.277   3.7906  244.967   5.2532  253.959   5.4753  156.493   1.6784  159.338   1.7181 -2.845261 2.401875 
1 1 1    4   22   11 o  252.481   1.4722  637.470   7.4207  633.281   10.178  642.223   10.842  251.600   2.0227  253.363   2.1396 -1.763824 2.944395 
1 1 1    4   22   12 o  371.409   1.9191  1380.48   14.255  1377.77   20.121  1383.21   20.199  371.043   2.7114  371.774   2.7166 -0.7309570 3.838178 
1 1 1    4   22   13 o   74.025   1.5671   54.543   2.3056   57.248   3.4938   52.456   3.0686   75.641   2.3095   72.410   2.1189 3.231361 3.134264 
1 1 1    4   22   14 o  173.885   1.2787  302.068   4.3940  305.071   6.7720  299.884   5.7746  174.626   1.9390  173.145   1.6676 1.481476 2.557437 
1 1 1    4   22   15 o   62.757   1.6277   39.387   2.0161   39.271   2.6435   39.548   3.1171   62.650   2.1097   62.864   2.4792 -0.2142258 3.255388 
1 1 1    4   22   16 o  199.857   1.2443  399.658   4.9726  396.174   7.0939  403.023   6.9722  199.000   1.7824  200.715   1.7369 -1.714951 2.488688 
1 1 1    4   22   17 o  201.002   1.2359  404.178   4.9658  403.627   6.9114  404.766   7.1397  200.862   1.7204  201.142   1.7748 -0.2804718 2.471784 
1 1 1    4   22   18 o   89.562   1.2027   80.372   2.1505   77.681   3.1026   82.860   2.9834   88.116   1.7605   91.009   1.6391 -2.892998 2.405431 
1 1 1    4   22   19 o  110.218   1.0868  121.412   2.3872  122.870   3.5374  120.193   3.2349  110.824   1.5959  109.613   1.4756 1.210854 2.173572 
1 1 1    4   22   20 o   48.390   1.5482   23.437   1.4981   23.994   2.1226   22.884   2.1146   48.963   2.1676   47.816   2.2112 1.147240 3.096392 
1 1 1    4   22   21 f  291.227   1.5286  848.855   8.9029  852.472   12.662  845.318   12.520  291.839   2.1693  290.614   2.1541 1.225189 3.057166 
1 1 1    4   22   22 o   85.261   1.0458   72.707   1.7829   71.781   2.4879   73.684   2.5563   84.704   1.4686   85.819   1.4894 -1.114441 2.091631 
1 1 1    4   22   23 o  115.612   1.0332  133.766   2.3881  135.283   3.3431  132.186   3.4127  116.282   1.4375  114.942   1.4845 1.340263 2.066448 
1 1 1    4   22   24 o  166.014   1.0308  275.759   3.4226  276.293   4.8541  275.230   4.8266  166.174   1.4605  165.854   1.4551 0.3195953 2.061659 
1 1 1    4   22   25 o  125.776   0.9281  158.221   2.3337  160.115   3.3529  156.441   3.2502  126.505   1.3252  125.046   1.2996 1.458893 1.856109 
1 1 1    4   22   26 o   16.961   3.1841   2.9952   1.0988   2.8143   1.5434   3.1812   1.5646   16.472   4.5411   17.450   4.4647 -0.9781628 6.368277 
1 1 1    4   22   27 o   38.251   1.4378   14.649   1.0999   14.915   1.5663   14.390   1.5449   38.595   2.0291   37.908   2.0377 0.6866455 2.875667 
1 1 1    4   22   28 o   76.693   0.8904   58.861   1.3653   57.156   1.9290   60.572   1.9327   75.580   1.2761   77.807   1.2420 -2.226677 1.780765 
1 1 1    4   22   29 o  107.423   0.8407  115.434   1.8057  116.568   2.5887  114.360   2.5200  107.936   1.1992  106.910   1.1786 1.025841 1.681397 
1 1 1    4   22   30 o   63.784   0.9283   40.714   1.1837   40.691   1.6499   40.738   1.6993   63.767   1.2937   63.802   1.3317 -0.3514099E-01 1.856604 
1 1 1    4   22   31 o  111.725   0.8125  124.901   1.8155  124.711   2.5823  125.087   2.5529  111.640   1.1565  111.809   1.1416 -0.1690445 1.625080 
1 1 1    4   22   32 o   90.963   0.7845   82.774   1.4270   84.368   2.0355   81.233   2.0012   91.824   1.1084   90.102   1.1105 1.722343 1.568992 
1 1 1    4   22   33 o  111.423   0.7862  124.235   1.7520  124.268   2.4885  124.203   2.4671  111.437   1.1166  111.409   1.1072 0.2861786E-01 1.572485 
1 1 1    4   22   34 o   41.725   1.0121   17.410   0.8423   17.706   1.2423   17.158   1.1458   42.051   1.4772   41.399   1.3839 0.6524811 2.024156 
1 1 1    4   22   35 o   22.474   1.6475   5.1144   0.7328   4.3285   1.0476   5.8674   1.0253   20.762   2.5228   24.187   2.1196 -3.425335 3.295031 
1 1 1    4   22   36 o  133.914   0.8519  179.411   2.2670  180.451   3.4085  178.587   3.0358  134.254   1.2694  133.574   1.1364 0.6800079 1.703761 
1 1 1    4   22   37 o   70.003   0.7049   49.043   0.9863   49.056   1.4196   49.032   1.3713   70.011   1.0138   69.996   0.9796 0.1534271E-01 1.409765 
1 1 1    4   22   38 o   10.541   2.5252   1.0419   0.6347   1.1113   0.9080   0.9755   0.8876   10.777   3.5923   10.304   3.5499 0.4737225 5.050369 
1 1 1    4   22   39 o   31.314   1.0831   9.8489   0.6762   9.5496   0.9873   10.113   0.9280   30.862   1.5996   31.767   1.4607 -0.9049339 2.166135 
1 1 1    4   22   40 f   86.920   0.6659   75.479   1.1557   78.079   1.6937   73.215   1.5808   88.316   0.9589   85.524   0.9242 2.791992 1.331777 
1 1 1    4   22   41 o   38.077   0.8528   14.587   0.6451   13.909   0.9564   15.153   0.8738   37.257   1.2835   38.897   1.1232 -1.640129 1.705534 
1 1 1    4   22   42 o   52.391   0.8037   27.466   0.8411   28.154   1.2257   26.853   1.1564   53.009   1.1561   51.773   1.1168 1.235798 1.607473 
1 1 1    4   22   43 o   48.619   0.7763   23.654   0.7529   24.117   1.1096   23.259   1.0250   49.056   1.1310   48.182   1.0636 0.8744850 1.552566 
1 1 1    4   22   44 o   33.642   0.8388   11.176   0.5576   12.424   0.8741   10.321   0.7240   35.197   1.2418   32.088   1.1281 3.108601 1.677694 
1 1 1    4   22   45 o   44.298   0.6815   19.516   0.5980   20.691   0.9220   18.663   0.7857   45.435   1.0146   43.161   0.9102 2.274246 1.363066 
1 1 1    4   22   46 o   50.141   0.5948   25.271   0.5827   24.799   0.9248   25.582   0.7503   49.741   0.9296   50.541   0.7423 -0.8000336 1.189599 
1 1 1    4   22   47 o   35.140   0.5804   12.366   0.4062   12.451   0.6039   12.296   0.5489   35.247   0.8566   35.033   0.7834 0.2134514 1.160778 
1 1 1    4   22   48 o   31.723   0.5667   10.120   0.3576   9.7214   0.5279   10.458   0.4862   31.139   0.8477   32.306   0.7524 -1.167107 1.133488 
1 1 1    4   22   49 o   53.334   0.4984   28.524   0.5199   28.581   0.6689   28.439   0.8261   53.413   0.6262   53.255   0.7756 0.1580849 0.9968196 
1 1 1    4   22   50 o   30.193   0.4666   9.1317   0.2805   9.1950   0.4176   9.0797   0.3787   30.285   0.6894   30.101   0.6291 0.1840591 0.9332837 
1 1 1    4   22   51 o   12.725   0.8841   1.6236   0.2237   1.7469   0.3390   1.5285   0.2978   13.146   1.2893   12.305   1.2100 0.8414345 1.768176 
1 1 1    4   22   52 o   9.5861   1.2727   0.9237   0.2356   0.6594   0.3061   1.3081   0.3692   7.8518   1.9545   11.320   1.6305 -3.468663 2.545333 
1 1 1    4   22   53 o   9.1568   1.1342   0.8463   0.2009   0.7267   0.2589   1.0273   0.3184   8.2926   1.6190   10.021   1.5888 -1.728348 2.268380 
1 1 1    4   22   54 o   29.508   0.3029   8.7413   0.1652   8.7672   0.1990   8.6837   0.2965   29.591   0.3363   29.426   0.5038 0.1646538 0.6057023 
1 1 1    4   22   55 o   4.9385   1.2277   0.2323   0.1488   0.2744   0.1820   0.1475   0.2583   5.1467   1.6001   4.7303   1.8625 0.4164033 2.455419 
1 1 1    4   22   56 o   17.481   0.6995   3.1151   0.2436   3.3040   0.3377   2.9100   0.3519   18.050   0.9354   16.912   1.0403 1.138403 1.399023 
1 1 1    4   22   57 f   28.459   0.3913   8.2088   0.2204   7.6404   0.3295   8.6688   0.2964   27.546   0.5981   29.371   0.5047 -1.824310 0.7825878 
1 1 1    4   22   58 o   7.4724   1.0835   0.6174   0.1577   0.4748   0.2353   0.7338   0.2125   6.5372   1.7603   8.4076   1.2637 -1.870378 2.166965 
1 1 1    4   22   59 o   8.3980   0.8899   0.7213   0.1475   0.8619   0.2328   0.6272   0.1906   9.0556   1.2853   7.7403   1.2309 1.315324 1.779704 
1 1 1    4   22   60 o   4.9233   1.1931   0.2560   0.1385   0.2555   0.2293   0.2563   0.1739   4.9900   1.7956   4.8565   1.5715 0.1335125 2.386136 
1 1 1    4   22   61 f   16.036   0.3459   2.6947   0.0944   2.4174   0.1879   2.7883   0.1091   15.416   0.6093   16.657   0.3276 -1.240700 0.6917925 
1 1 1    4   22   62 o   4.7907   1.0159   0.2660   0.1053   0.2208   0.1703   0.2940   0.1340   4.4902   1.5540   5.0911   1.3090 -0.6009135 2.031797 
1 1 1    4   22   63 o   11.194   0.4255   1.2783   0.0948   1.3235   0.1423   1.2422   0.1271   11.361   0.6262   11.027   0.5764 0.3338060 0.8510969 
1 1 1    4   22   64 o   5.8314   0.8215   0.3867   0.0924   0.3444   0.1294   0.4308   0.1321   5.4663   1.2152   6.1965   1.1058 -0.7301297 1.642985 
1 1 1    4   22   65 o   4.8551   0.7650   0.2471   0.0270   0.2458   0.0274   0.2913   0.1602   4.9385   0.2772   4.7717   1.5047 0.1668210 1.530028 
1 1 1    4   22   66 o   2.9658   0.9150   0.0316   0.1032   0.0625   0.1413  -0.0036   0.1510   3.0913   1.3122   2.8402   1.2754 0.2511363 1.829908 
1 1 1    4   22   67 o   4.3344   0.9302   0.2352   0.0919   0.3158   0.1295   0.1535   0.1304   5.0363   1.2819   3.6325   1.3483 1.403830 1.860427 
1 1 1    4   22   68 o   4.0908   0.9030   0.2076   0.0818   0.2069   0.1149   0.2083   0.1166   4.0862   1.2717   4.0953   1.2822 -0.9152412E-02 1.805936 
1 1 1    4   22   69 o   9.6542   0.4342   0.9351   0.0813   1.1477   0.1368   0.8189   0.1011   10.437   0.6551   8.8713   0.5700 1.565868 0.8683977 
1 1 1    4   22   70 o   2.9397   0.8311   0.0750   0.0734   0.0793   0.1107   0.0716   0.0982   3.0076   1.2071   2.8718   1.1427 0.1358159 1.662129 
1 1 1    4   22   71 o   2.4840   0.7726  -0.0021   0.0743   0.0365   0.1121  -0.0324   0.0992   2.7363   1.1654   2.2318   1.0148 0.5044649 1.545256 
1 1 1    4   22   72 o   3.0168   0.7637   0.0723   0.0686   0.1771   0.0957  -0.0380   0.0982   3.8400   1.1540   2.1936   1.0007 1.646382 1.527458 
1 1 1    4   22   73 o   3.8042   0.7245   0.1701   0.0577   0.2126   0.0809   0.1262   0.0823   4.2984   0.9647   3.3101   1.0813 0.9883306 1.449080 
1 1 1    4   23    0 o  296.108   1.6125  877.187   13.503  877.187   13.503  877.187   13.503  296.108   2.2804  296.108   2.2804 0.000000 0.000000 
1 1 1    4   23    1 o  253.755   1.5247  644.165   7.7378  649.485   11.008  638.969   10.879  254.790   2.1601  252.719   2.1525 2.070831 3.049466 
1 1 1    4   23    2 f  399.188   2.1436  1594.89   17.113  1604.71   24.351  1585.30   24.055  400.401   3.0409  397.975   3.0222 2.425934 4.287241 
1 1 1    4   23    3 o  284.387   1.7168  809.212   9.7643  804.576   13.751  813.927   13.868  283.566   2.4246  285.208   2.4311 -1.642548 3.433532 
1 1 1    4   23    4 o  181.284   1.5822  328.922   5.7331  324.985   8.2200  332.653   8.0002  180.225   2.2805  182.343   2.1937 -2.117340 3.164340 
1 1 1    4   23    5 o  160.261   1.3016  256.879   4.1716  261.657   5.9435  252.239   5.8566  161.730   1.8375  158.792   1.8441 2.937546 2.603275 
1 1 1    4   23    6 o  131.604   1.6590  172.813   4.1950  175.025   7.0019  171.574   5.2395  132.248   2.6472  130.959   2.0004 1.289459 3.318071 
1 1 1    4   23    7 o  199.442   1.3853  397.787   5.5247  405.705   7.9093  390.243   7.7204  201.379   1.9638  197.505   1.9545 3.874100 2.770637 
1 1 1    4   23    8 o   60.745   1.9777   37.618   2.3436   40.708   3.0753   33.337   3.6193   63.782   2.4108   57.707   3.1359 6.075565 3.955496 
1 1 1    4   23    9 o  173.737   1.3006  301.240   4.4809  307.414   6.8250  296.563   5.9406  175.294   1.9467  172.180   1.7251 3.113647 2.601125 
1 1 1    4   23   10 o  147.794   1.1984  218.282   3.5337  215.401   4.8182  221.635   5.1982  146.741   1.6417  148.846   1.7462 -2.105103 2.396731 
1 1 1    4   23   11 o  173.134   1.2754  299.372   4.4087  291.693   6.0317  308.182   6.4600  170.756   1.7662  175.513   1.8403 -4.757050 2.550725 
1 1 1    4   23   12 o  186.423   1.2292  347.649   4.5829  352.281   6.5146  343.110   6.4483  187.653   1.7358  185.194   1.7410 2.458862 2.458453 
1 1 1    4   23   13 o   50.287   1.8431   25.644   1.8289   29.302   2.5263   21.615   2.6510   54.110   2.3344   46.465   2.8527 7.645359 3.686102 
1 1 1    4   23   14 o  153.484   1.0814  235.499   3.3179  230.677   4.6079  240.691   4.7815  151.854   1.5172  155.114   1.5413 -3.260193 2.162742 
1 1 1    4   23   15 o   98.228   1.0794   96.521   2.1204   96.920   3.0118   96.129   2.9859   98.429   1.5299   98.027   1.5230 0.4023972 2.158728 
1 1 1    4   23   16 o  223.791   1.2967  500.932   5.7975  497.430   8.0010  504.802   8.4124  222.971   1.7942  224.611   1.8727 -1.640701 2.593436 
1 1 1    4   23   17 o   95.195   1.1330   90.660   2.1570   89.080   3.0416   92.259   3.0593   94.360   1.6117   96.029   1.5929 -1.669281 2.266017 
1 1 1    4   23   18 o  118.774   0.9926  141.088   2.3575  137.840   3.3054  144.452   3.3635  117.382   1.4080  120.165   1.3995 -2.782410 1.985200 
1 1 1    4   23   19 f   93.532   1.0027   87.515   1.8756   86.647   2.6418   88.397   2.6633   93.064   1.4193   93.999   1.4167 -0.9352264 2.005338 
1 1 1    4   23   20 f   53.546   1.2827   28.695   1.3736   29.007   1.9431   28.383   1.9419   53.837   1.8046   53.254   1.8233 0.5826416 2.565339 
1 1 1    4   23   21 o   90.875   0.9626   82.596   1.7490   83.855   2.5064   81.401   2.4419   91.550   1.3689   90.201   1.3536 1.349449 1.925101 
1 1 1    4   23   22 o   84.924   1.1838   72.253   1.9642   71.824   3.1278   72.532   2.5240   84.709   1.8462   85.140   1.4823 -0.4310760 2.367633 
1 1 1    4   23   23 o  172.637   1.0640  298.039   3.6658  301.166   5.3745  295.319   5.0128  173.480   1.5490  171.794   1.4589 1.685257 2.127921 
1 1 1    4   23   24 o  157.369   0.9836  247.739   3.0954  244.280   4.3313  251.350   4.4253  156.247   1.3860  158.492   1.3961 -2.244186 1.967264 
1 1 1    4   23   25 o  144.584   0.9404  209.163   2.7192  209.772   3.8660  208.567   3.8253  144.792   1.3350  144.376   1.3248 0.4156036 1.880769 
1 1 1    4   23   26 o   79.230   0.9207   62.822   1.4566   62.958   2.0062   62.669   2.1183   79.323   1.2646   79.138   1.3384 0.1852036 1.841318 
1 1 1    4   23   27 o  120.723   0.8655  145.827   2.0898  146.103   2.9649  145.555   2.9459  120.836   1.2268  120.610   1.2213 0.2262497 1.731082 
1 1 1    4   23   28 o  119.356   0.8464  142.553   2.0204  141.624   2.8631  143.475   2.8514  118.969   1.2033  119.744   1.1906 -0.7756577 1.692784 
1 1 1    4   23   29 o   54.345   0.9754   29.555   1.0599   29.793   1.5162   29.328   1.4824   54.559   1.3895   54.132   1.3692 0.4264336 1.950737 
1 1 1    4   23   30 o  116.094   0.8144  134.734   1.8896  138.246   2.7355  131.528   2.6132  117.539   1.1637  114.649   1.1397 2.890045 1.628796 
1 1 1    4   23   31 o   75.120   0.8294   56.522   1.2424   57.164   1.6988   55.785   1.8217   75.580   1.1238   74.659   1.2200 0.9215775 1.658713 
1 1 1    4   23   32 o  112.715   0.7822  127.134   1.7633  127.797   2.5071  126.484   2.4806  113.006   1.1093  112.424   1.1032 0.5817642 1.564479 
1 1 1    4   23   33 o   18.321   2.0686   3.4386   0.7380   3.1768   1.0641   3.6811   1.0243   17.500   3.1557   19.142   2.6755 -1.642025 4.137249 
1 1 1    4   23   34 o  103.579   0.7378  107.371   1.5283  106.976   2.1631  107.764   2.1597  103.389   1.0461  103.769   1.0406 -0.3802567 1.475542 
1 1 1    4   23   35 o  140.188   0.8282  196.739   2.3220  196.391   3.2853  197.086   3.2821  140.064   1.1728  140.312   1.1696 -0.2481537 1.656322 
1 1 1    4   23   36 o   60.024   0.8127   36.083   0.9728   35.909   1.4292   36.233   1.3278   59.886   1.1933   60.162   1.1035 -0.2750435 1.625321 
1 1 1    4   23   37 o   27.950   1.2418   7.7368   0.6896   8.7763   1.0500   6.9485   0.9144   29.579   1.7750   26.321   1.7370 3.258055 2.483500 
1 1 1    4   23   38 o   86.695   0.7179   75.204   1.2441   76.467   1.7940   74.034   1.7266   87.395   1.0264   85.995   1.0039 1.399590 1.435730 
1 1 1    4   23   39 o   61.521   0.7104   37.785   0.8700   38.986   1.3027   36.818   1.1690   62.398   1.0438   60.644   0.9638 1.753841 1.420756 
1 1 1    4   23   40 o   39.700   0.9429   15.845   0.7458   16.456   1.0240   15.155   1.0884   40.521   1.2636   38.878   1.3998 1.643658 1.885768 
1 1 1    4   23   41 o   10.544   2.3604   1.0874   0.5624   1.3895   0.8342   0.8358   0.7614   11.575   3.3888   9.5128   3.2867 2.062688 4.720869 
1 1 1    4   23   42 o   34.268   0.8067   11.778   0.5520   11.611   0.8010   11.929   0.7616   34.033   1.1768   34.502   1.1038 -0.4688759 1.613427 
1 1 1    4   23   43 o   23.474   1.0599   5.4960   0.4954   5.9559   0.7445   5.1305   0.6637   24.347   1.5289   22.602   1.4683 1.745768 2.119795 
1 1 1    4   23   44 o   18.162   1.3918   3.3369   0.5043   3.0894   0.7168   3.5796   0.7097   17.487   2.0495   18.838   1.8837 -1.350939 2.783648 
1 1 1    4   23   45 o   29.625   0.8766   8.7857   0.5179   9.1927   0.7673   8.4449   0.7020   30.250   1.2682   29.000   1.2104 1.250477 1.753136 
1 1 1    4   23   46 o   36.335   0.6100   13.242   0.4405   13.161   0.6598   13.307   0.5917   36.230   0.9106   36.440   0.8119 -0.2100563 1.220009 
1 1 1    4   23   47 o   46.586   0.5497   21.795   0.5055   21.490   0.7772   22.019   0.6655   46.294   0.8395   46.879   0.7098 -0.5847778 1.099320 
1 1 1    4   23   48 o   33.080   0.6451   10.962   0.4228   10.809   0.5591   11.167   0.6462   32.819   0.8517   33.341   0.9691 -0.5220337 1.290166 
1 1 1    4   23   49 o   18.722   0.7444   3.5763   0.2739   3.2086   0.4150   3.8599   0.3645   17.845   1.1628   19.600   0.9298 -1.754070 1.488850 
1 1 1    4   23   50 o   18.565   0.6944   3.4696   0.2578   3.4633   0.3667   3.4759   0.3626   18.548   0.9885   18.583   0.9756 -0.3525352E-01 1.388804 
1 1 1    4   23   51 o   9.2459   1.1913   0.8719   0.2134   1.1211   0.3250   0.6828   0.2830   10.487   1.5494   8.0051   1.8101 2.481594 2.382646 
1 1 1    4   23   52 o   24.578   0.3954   6.1058   0.1912   5.7758   0.2938   6.3483   0.2519   23.990   0.6123   25.166   0.5004 -1.175711 0.7907623 
1 1 1    4   23   53 o   24.000   0.4021   5.7002   0.1897   5.3649   0.2437   6.2155   0.3022   23.124   0.5270   24.877   0.6074 -1.752325 0.8041468 
1 1 1    4   23   54 o   12.643   0.6631   1.6256   0.1649   1.6617   0.2158   1.5750   0.2555   12.827   0.8411   12.458   1.0255 0.3688068 1.326274 
1 1 1    4   23   55 o   6.4117   1.1346   0.4231   0.1441   0.3246   0.1842   0.5780   0.2311   5.5127   1.5857   7.3106   1.6232 -1.797894 2.269173 
1 1 1    4   23   56 o   4.0424   1.1444   0.0869   0.1428   0.1539   0.2022   0.0203   0.2017   4.3921   1.6678   3.6927   1.5675 0.6994126 2.288783 
1 1 1    4   23   57 o   5.0274   1.3275   0.1935   0.1841   0.3653   0.2817   0.0654   0.2433   5.8759   2.0011   4.1788   1.7450 1.697114 2.655064 
1 1 1    4   23   58 o   19.483   0.4826   3.8513   0.1879   3.6503   0.2640   4.0579   0.2675   18.962   0.6960   20.004   0.6687 -1.042313 0.9651813 
1 1 1    4   23   59 o   20.308   0.4393   4.1814   0.1783   4.2967   0.2568   4.0741   0.2479   20.577   0.6240   20.039   0.6185 0.5375252 0.8785696 
1 1 1    4   23   60 o   13.188   0.4868   1.7971   0.1199   1.7217   0.2086   1.8342   0.1465   12.926   0.8071   13.450   0.5446 -0.5244112 0.9735942 
1 1 1    4   23   61 o   4.2915   1.0486   0.1998   0.1122   0.1281   0.1760   0.2489   0.1456   3.9044   1.5372   4.6787   1.4266 -0.7743394 2.097201 
1 1 1    4   23   62 o   7.3179   0.7315   0.6053   0.0966   0.4867   0.1587   0.6751   0.1218   6.5676   1.2533   8.0682   0.7546 -1.500558 1.462967 
1 1 1    4   23   63 o   6.4162   0.7452   0.4628   0.0875   0.4214   0.1466   0.4857   0.1091   6.0367   1.2557   6.7957   0.8028 -0.7590318 1.490432 
1 1 1    4   23   64 o   3.5839   0.9713   0.1166   0.1008   0.2145   0.1524   0.0406   0.1344   4.1896   1.4681   2.9781   1.2723 1.211569 1.942699 
1 1 1    4   23   65 o   6.7127   0.6675   0.5446   0.0740   0.4082   0.1351   0.6031   0.0884   5.8184   1.2018   7.6071   0.5813 -1.788710 1.334979 
1 1 1    4   23   66 o   7.7389   0.6606   0.6653   0.1020   0.7036   0.1426   0.6253   0.1458   8.0011   0.8914   7.4767   0.9752 0.5244298 1.321211 
1 1 1    4   23   67 o   5.9790   0.7945   0.4224   0.0920   0.5118   0.1300   0.3324   0.1304   6.7761   0.9590   5.1820   1.2669 1.594162 1.588978 
1 1 1    4   23   68 o   3.1539   0.8842   0.0946   0.0826   0.0912   0.1121   0.0986   0.1222   3.1017   1.2251   3.2060   1.2752 -0.1043000 1.768340 
1 1 1    4   23   69 o   5.7774   0.8227   0.3980   0.0916   0.3924   0.1263   0.4042   0.1331   5.7543   1.1379   5.8005   1.1887 -0.4616785E-01 1.645490 
1 1 1    4   23   70 o   6.7941   0.5882   0.5110   0.0763   0.4616   0.1238   0.5413   0.0969   6.4326   0.9620   7.1555   0.6771 -0.7229357 1.176435 
1 1 1    4   23   71 o   2.7752   0.8038   0.0539   0.0714   0.0303   0.0987   0.0799   0.1035   2.5817   1.0963   2.9686   1.1758 -0.3869414 1.607572 
1 1 1    4   23   72 o   2.8512   0.7851   0.0748   0.0645   0.0697   0.0932   0.0796   0.0894   2.8227   1.1164   2.8796   1.1042 -0.5688548E-01 1.570237 
1 1 1    4   24    0 o   41.039   2.2260   17.149   2.5538   17.149   2.5538   17.149   2.5538   41.039   3.1480   41.039   3.1480 0.000000 0.000000 
1 1 1    4   24    1 o  138.327   1.2620  190.807   3.4316  188.145   4.4450  194.734   5.3991  137.142   1.6206  139.512   1.9350 -2.370316 2.523989 
1 1 1    4   24    2 o  200.600   1.2860  402.562   5.1468  402.909   7.5496  402.261   7.0349  200.678   1.8810  200.523   1.7541 0.1551514 2.572008 
1 1 1    4   24    3 f  196.831   1.3255  387.765   5.1988  385.799   7.6778  389.429   7.0649  196.367   1.9550  197.296   1.7904 -0.9299622 2.650952 
1 1 1    4   24    4 o  331.712   1.7348  1101.17   11.508  1094.69   16.161  1107.83   16.391  330.723   2.4433  332.701   2.4634 -1.977661 3.469562 
1 1 1    4   24    5 o  256.915   1.4921  660.456   7.6669  663.119   10.876  657.824   10.810  257.429   2.1124  256.400   2.1079 1.029510 2.984267 
1 1 1    4   24    6 o  268.399   1.8729  720.478   9.8648  724.430   15.550  717.816   12.762  268.988   2.8904  267.810   2.3826 1.178589 3.745849 
1 1 1    4   24    7 o  233.338   1.4361  544.131   6.6808  536.690   9.0647  552.980   9.8846  231.599   1.9570  235.077   2.1024 -3.478149 2.872276 
1 1 1    4   24    8 o  150.225   1.2092  225.767   3.6330  227.038   5.1602  224.518   5.1156  150.644   1.7127  149.805   1.7074 0.8383789 2.418406 
1 1 1    4   24    9 o   49.887   1.8199   24.897   1.8149   23.825   2.5342   26.026   2.6004   48.785   2.5974   50.989   2.5500 -2.204689 3.639870 
1 1 1    4   24   10 o   49.393   1.7824   24.426   1.7599   24.580   2.4562   24.265   2.5230   49.553   2.4783   49.233   2.5624 0.3205490 3.564791 
1 1 1    4   24   11 o  225.325   1.4105  508.028   6.3563  511.490   9.0320  504.631   8.9470  226.085   1.9975  224.564   1.9921 1.520599 2.821042 
1 1 1    4   24   12 o   72.435   1.3539   52.440   1.9577   51.540   2.6775   53.475   2.8695   71.769   1.8654   73.102   1.9627 -1.332825 2.707729 
1 1 1    4   24   13 f   63.246   1.5246   40.279   1.8878   41.288   2.4490   38.802   2.9634   64.234   1.9063   62.259   2.3799 1.975105 3.049235 
1 1 1    4   24   14 o  105.462   1.0495  111.223   2.2130  109.133   3.0874  113.431   3.1736  104.444   1.4780  106.480   1.4902 -2.036186 2.098904 
1 1 1    4   24   15 o  115.628   1.0887  133.687   2.5018  133.074   3.3505  134.460   3.7611  115.331   1.4525  115.924   1.6222 -0.5924454 2.177495 
1 1 1    4   24   16 o  158.216   1.0804  250.456   3.4189  251.680   4.8465  249.243   4.8236  158.601   1.5279  157.831   1.5281 0.7698822 2.160896 
1 1 1    4   24   17 o  211.039   1.2871  445.776   5.4258  445.188   7.8691  446.309   7.4913  210.902   1.8656  211.176   1.7737 -0.2744141 2.574189 
1 1 1    4   24   18 o  165.524   1.1380  274.086   3.7484  275.049   5.5935  273.300   5.0502  165.783   1.6870  165.266   1.5279 0.5166779 2.276047 
1 1 1    4   24   19 o   86.127   0.9680   74.219   1.6673   73.038   2.3542   75.408   2.3615   85.439   1.3777   86.815   1.3601 -1.375488 1.935961 
1 1 1    4   24   20 o   62.613   1.0823   39.232   1.3553   39.155   1.9231   39.307   1.9103   62.552   1.5372   62.674   1.5240 -0.1218414 2.164623 
1 1 1    4   24   21 o   58.795   1.1011   34.581   1.2941   33.031   1.8121   36.195   1.8486   57.450   1.5771   60.140   1.5370 -2.689991 2.202142 
1 1 1    4   24   22 o   75.092   0.9779   56.416   1.4680   56.126   2.0447   56.724   2.1090   74.894   1.3651   75.291   1.4005 -0.3962936 1.955748 
1 1 1    4   24   23 o  143.687   1.0216  206.361   2.9226  209.201   4.3587  204.042   3.9393  144.579   1.5074  142.794   1.3794 1.784195 2.043231 
1 1 1    4   24   24 o  117.138   0.9007  137.132   2.1051  134.970   2.8702  139.650   3.0970  116.142   1.2356  118.134   1.3108 -1.992271 1.801385 
1 1 1    4   24   25 o   92.693   0.8798   85.795   1.6237   84.144   2.1859   87.827   2.4252   91.703   1.1918   93.683   1.2944 -1.980347 1.759505 
1 1 1    4   24   26 o   65.279   0.9658   42.648   1.2608   42.721   1.7888   42.576   1.7775   65.334   1.3689   65.223   1.3626 0.1105423 1.931504 
1 1 1    4   24   27 o  151.979   0.9241  231.115   2.8084  228.521   3.9328  233.814   4.0117  151.109   1.3013  152.848   1.3123 -1.738953 1.848131 
1 1 1    4   24   28 o  105.036   0.7997  110.398   1.6800  110.066   2.3742  110.732   2.3775  104.878   1.1319  105.195   1.1301 -0.3171539 1.599440 
1 1 1    4   24   29 o   72.859   0.8038   53.119   1.1712   52.018   1.6486   54.240   1.6641   72.097   1.1433   73.622   1.1301 -1.524437 1.607589 
1 1 1    4   24   30 o   52.458   0.9949   27.466   1.0332   28.141   1.5863   26.969   1.3615   53.012   1.4962   51.904   1.3116 1.107594 1.989703 
1 1 1    4   24   31 o  114.800   0.8130  131.979   1.8646  133.672   2.5875  130.150   2.6894  115.569   1.1195  114.031   1.1792 1.537819 1.625988 
1 1 1    4   24   32 o   51.892   0.8952   26.959   0.9290   27.170   1.3129   26.747   1.3147   52.095   1.2601   51.688   1.2718 0.4074440 1.790331 
1 1 1    4   24   33 o   97.980   0.7994   96.079   1.5600   96.286   2.3156   95.907   2.1108   98.072   1.1806   97.888   1.0782 0.1841431 1.598812 
1 1 1    4   24   34 o  105.101   0.7873  110.574   1.6543  110.832   2.3696  110.328   2.3107  105.219   1.1260  104.982   1.1005 0.2370682 1.574509 
1 1 1    4   24   35 o  102.440   0.8365  105.070   1.7137  103.561   2.4100  106.613   2.4374  101.696   1.1849  103.184   1.1811 -1.487770 1.673010 
1 1 1    4   24   36 o   96.340   0.7416   92.804   1.4263   94.813   2.0908   91.055   1.9508   97.311   1.0743   95.369   1.0228 1.942642 1.483275 
1 1 1    4   24   37 o   35.430   1.0601   12.530   0.7364   12.867   1.1698   12.308   0.9477   35.815   1.6331   35.046   1.3521 0.7692528 2.120130 
1 1 1    4   24   38 o   17.402   1.8113   3.0270   0.6274   3.3506   0.9445   2.7715   0.8393   18.225   2.5913   16.579   2.5313 1.646265 3.622505 
1 1 1    4   24   39 o   48.945   0.7328   23.889   0.7083   24.650   1.0997   23.350   0.9260   49.602   1.1085   48.288   0.9589 1.314438 1.465661 
1 1 1    4   24   40 o   66.654   0.6345   44.494   0.8456   44.762   1.1836   44.214   1.2084   66.860   0.8851   66.447   0.9093 0.4134216 1.268987 
1 1 1    4   24   41 o   59.180   0.5954   35.074   0.7043   34.908   1.0119   35.231   0.9809   59.042   0.8569   59.318   0.8268 -0.2754745 1.190787 
1 1 1    4   24   42 o   78.842   0.5696   62.241   0.8979   62.722   1.2856   61.783   1.2547   79.138   0.8122   78.546   0.7987 0.5927429 1.139138 
1 1 1    4   24   43 o   57.942   0.5408   33.629   0.6265   33.495   0.8978   33.756   0.8747   57.828   0.7762   58.056   0.7533 -0.2276917 1.081676 
1 1 1    4   24   44 o   50.866   0.5618   25.829   0.5642   26.493   0.8753   25.357   0.7381   51.416   0.8512   50.315   0.7334 1.100380 1.123589 
1 1 1    4   24   45 o   31.526   0.6394   9.9798   0.4014   9.8149   0.5933   10.119   0.5451   31.281   0.9484   31.770   0.8578 -0.4895840 1.278794 
1 1 1    4   24   46 o   33.937   0.6761   11.566   0.4579   11.523   0.6702   11.603   0.6270   33.875   0.9892   34.000   0.9220 -0.1258850 1.352285 
1 1 1    4   24   47 o   21.464   0.9146   4.6445   0.3916   4.6239   0.5345   4.6684   0.5754   21.419   1.2477   21.509   1.3376 -0.9014320E-01 1.829190 
1 1 1    4   24   48 o   22.306   0.6873   4.9996   0.3048   5.0426   0.4575   4.9653   0.4087   22.385   1.0219   22.226   0.9193 0.1589890 1.374514 
1 1 1    4   24   49 o   13.426   1.0708   1.8346   0.2872   1.7526   0.4089   1.9143   0.4035   13.123   1.5580   13.728   1.4695 -0.6052961 2.141696 
1 1 1    4   24   50 f   31.056   0.4108   9.6951   0.2529   9.4954   0.3819   9.8511   0.3375   30.764   0.6207   31.348   0.5384 -0.5835953 0.8216224 
1 1 1    4   24   51 o   17.901   0.5582   3.2049   0.1960   3.3237   0.3114   3.1269   0.2523   18.164   0.8572   17.638   0.7152 0.5262680 1.116359 
1 1 1    4   24   52 o   22.247   0.4042   4.9868   0.1763   4.8802   0.2766   5.0598   0.2289   22.037   0.6275   22.457   0.5095 -0.4206867 0.8083472 
1 1 1    4   24   53 o   15.570   0.5929   2.4110   0.1828   2.1893   0.2391   2.7230   0.2837   14.726   0.8119   16.413   0.8641 -1.687025 1.185721 
1 1 1    4   24   54 o   13.654   0.6427   1.8997   0.1745   1.6866   0.2487   2.1065   0.2449   12.883   0.9652   14.424   0.8490 -1.540837 1.285450 
1 1 1    4   24   55 o   26.331   0.2754   6.9256   0.1413   6.8286   0.1798   7.0821   0.2283   26.100   0.3445   26.562   0.4298 -0.4622784 0.5507994 
1 1 1    4   24   56 o   11.429   0.5719   1.3287   0.1305   1.3347   0.1799   1.3220   0.1896   11.462   0.7849   11.396   0.8321 0.6558704E-01 1.143846 
1 1 1    4   24   57 o   7.1851   0.8380   0.5591   0.1112   0.5898   0.1397   0.5060   0.1836   7.5767   0.9221   6.7935   1.3995 0.7832341 1.675927 
1 1 1    4   24   58 o   13.137   0.5790   1.7665   0.1506   1.8032   0.2307   1.7392   0.1989   13.233   0.8715   13.041   0.7626 0.1928730 1.158055 
1 1 1    4   24   59 o   9.3414   0.7231   0.9078   0.1342   0.9910   0.2043   0.8446   0.1781   9.7012   1.0530   8.9816   0.9914 0.7196236 1.446267 
1 1 1    4   24   60 o   3.8944   1.1580   0.0682   0.1523   0.1549   0.2359   0.0060   0.1996   4.3337   1.7527   3.4552   1.5138 0.8785172 2.315927 
1 1 1    4   24   61 o   4.5090   1.1275   0.2240   0.1302   0.1470   0.1862   0.2977   0.1821   4.0169   1.5814   5.0011   1.6074 -0.9842176 2.254929 
1 1 1    4   24   62 o   11.381   0.4401   1.3871   0.0903   1.2101   0.1624   1.4662   0.1086   10.753   0.7553   12.009   0.4521 -1.255811 0.8802711 
1 1 1    4   24   63 o   5.2554   0.8872   0.3237   0.0894   0.3674   0.1487   0.2990   0.1118   5.4534   1.3649   5.0574   1.1338 0.3959322 1.774441 
1 1 1    4   24   64 o   7.1953   0.7232   0.6200   0.0922   0.4796   0.1522   0.7012   0.1158   6.2705   1.2583   8.1201   0.7132 -1.849522 1.446387 
1 1 1    4   24   65 o   4.0624   0.9640   0.2016   0.0884   0.2241   0.1571   0.1911   0.1069   4.1704   1.4879   3.9543   1.2261 0.2161474 1.928035 
1 1 1    4   24   66 o   2.8437   0.9080  -0.0150   0.1113  -0.0834   0.1712   0.0352   0.1464   2.7026   1.2657   2.9848   1.3023 -0.2822280 1.816093 
1 1 1    4   24   67 o   5.7678   0.6420   0.4512   0.0279   0.4604   0.0287   0.2826   0.1228   6.7666   0.2121   4.7690   1.2663 1.997621 1.283963 
1 1 1    4   24   68 o   3.3866   0.8691   0.1295   0.0761   0.1361   0.1041   0.1219   0.1115   3.4364   1.2128   3.3369   1.2453 0.9949398E-01 1.738286 
1 1 1    4   24   69 o   3.8361   0.8156   0.1745   0.0695   0.1261   0.0964   0.2268   0.1002   3.3294   1.1675   4.3428   1.1392 -1.013382 1.631226 
1 1 1    4   24   70 o   3.4058   0.7899   0.1319   0.0635   0.1735   0.0916   0.0935   0.0880   3.8128   1.1251   2.9988   1.1090 0.8139343 1.579791 
1 1 1    4   24   71 o   2.3109   0.6888   0.0220   0.0545   0.0333   0.0766   0.0104   0.0776   2.3917   0.9877   2.2301   0.9603 0.1615951 1.377600 
1 1 1    4   24   72 o   3.3159   0.8171   0.1250   0.0667   0.1190   0.0931   0.1313   0.0955   3.2542   1.1469   3.3777   1.1641 -0.1234949 1.634165 
1 1 1    4   25    0 o   64.405   1.3264   41.598   2.4117   41.598   2.4117   41.598   2.4117   64.405   1.8758   64.405   1.8758 0.000000 0.000000 
1 1 1    4   25    1 o  196.272   1.1842  385.363   4.6481  389.642   6.6237  381.212   6.5242  197.345   1.6782  195.199   1.6712 2.146042 2.368373 
1 1 1    4   25    2 o  300.195   1.5873  901.886   9.5291  895.863   13.376  908.094   13.579  299.178   2.2354  301.211   2.2540 -2.033173 3.174552 
1 1 1    4   25    3 o   82.973   1.1764   68.874   1.9513   69.063   2.8031   68.696   2.7180   83.083   1.6869   82.863   1.6401 0.2197266 2.352755 
1 1 1    4   25    4 o   15.025   3.6846   1.8037   1.4438   3.1784   2.0300   0.3964   2.0539   17.705   5.3125   12.345   5.1070 5.359894 7.369114 
1 1 1    4   25    5 o  190.734   1.3446  364.275   5.1240  357.897   7.3745  370.229   7.1248  189.115   1.9497  192.353   1.8520 -3.237152 2.689142 
1 1 1    4   25    6 o  154.897   1.1030  240.129   3.4119  241.707   4.7064  238.380   4.9532  155.436   1.5140  154.358   1.6044 1.077591 2.205969 
1 1 1    4   25    7 o  261.674   1.4171  685.269   7.4166  686.031   10.502  684.509   10.476  261.819   2.0055  261.529   2.0028 0.2903137 2.834289 
1 1 1    4   25    8 o  167.375   1.3262  279.602   4.3957  285.547   6.7360  275.193   5.8012  168.913   1.9939  165.838   1.7491 3.075241 2.652340 
1 1 1    4   25    9 o  138.088   1.2830  190.596   3.5303  193.315   5.2385  188.334   4.7783  138.985   1.8845  137.191   1.7415 1.794800 2.565983 
1 1 1    4   25   10 o   67.499   1.2621   45.611   1.7031   46.679   2.3964   44.521   2.4209   68.298   1.7544   66.699   1.8148 1.599350 2.524168 
1 1 1    4   25   11 o  159.758   1.1048  255.367   3.5299  254.718   4.9681  256.028   5.0164  159.553   1.5569  159.962   1.5680 -0.4090576 2.209625 
1 1 1    4   25   12 f  138.105   1.1130  190.844   3.0741  191.637   4.3612  190.060   4.3338  138.390   1.5757  137.820   1.5723 0.5702515 2.225963 
1 1 1    4   25   13 o   79.054   1.0954   62.554   1.7313   64.263   2.4429   60.828   2.4541   80.140   1.5241   77.967   1.5738 2.172867 2.190864 
1 1 1    4   25   14 o   47.642   1.5456   22.704   1.4686   25.131   2.1151   20.444   2.0408   50.100   2.1109   45.184   2.2584 4.916237 3.091270 
1 1 1    4   25   15 o  198.516   1.2582  394.434   4.9954  396.009   7.0866  392.878   7.0429  198.910   1.7814  198.122   1.7774 0.7873535 2.516422 
1 1 1    4   25   16 o   91.269   1.1033   83.174   2.0056   85.348   2.9910   81.397   2.7034   92.348   1.6194   90.190   1.4987 2.158234 2.206501 
1 1 1    4   25   17 o  120.378   1.0733  144.973   2.5834  143.407   3.6069  146.622   3.7018  119.711   1.5065  121.044   1.5291 -1.333160 2.146564 
1 1 1    4   25   18 o   65.378   1.1547   42.871   1.4988   41.993   2.2481   43.573   2.0110   64.771   1.7354   65.985   1.5239 -1.214554 2.309500 
1 1 1    4   25   19 o   74.007   0.9979   54.875   1.4750   57.764   2.0756   51.928   2.0964   75.978   1.3659   72.035   1.4551 3.943214 1.995755 
1 1 1    4   25   20 o  133.772   0.9536  179.002   2.5507  182.348   3.6532  175.819   3.5629  134.991   1.3531  132.553   1.3440 2.438278 1.907134 
1 1 1    4   25   21 o   76.429   0.9472   58.438   1.4477   57.243   2.0286   59.679   2.0665   75.632   1.3411   77.225   1.3380 -1.592926 1.894400 
1 1 1    4   25   22 o  123.882   0.9245  153.450   2.2892  150.100   3.1718  157.093   3.3073  122.472   1.2949  125.291   1.3198 -2.818687 1.848976 
1 1 1    4   25   23 o  105.049   1.1988  110.773   2.5001  112.962   3.3578  108.049   3.7453  106.225   1.5805  103.872   1.8028 2.353188 2.397544 
1 1 1    4   25   24 o  140.859   1.1272  196.366   3.0888  208.248   5.0514  189.270   3.9037  144.206   1.7515  137.512   1.4194 6.694534 2.254405 
1 1 1    4   25   25 o  101.790   0.8185  103.672   1.6662  104.690   2.3691  102.675   2.3439  102.284   1.1581  101.295   1.1570 0.9890366 1.637007 
1 1 1    4   25   26 o  134.082   0.9637  180.025   2.5783  178.957   3.7705  180.964   3.5336  133.703   1.4100  134.460   1.3140 -0.7572021 1.927382 
1 1 1    4   25   27 o   75.349   0.8045   56.788   1.2121   55.146   1.6935   58.513   1.7357   74.232   1.1406   76.465   1.1350 -2.233017 1.609097 
1 1 1    4   25   28 o   72.638   0.8685   52.936   1.2582   50.751   1.8251   54.914   1.7368   71.203   1.2816   74.073   1.1724 -2.869186 1.736946 
1 1 1    4   25   29 o   51.026   0.9899   26.054   1.0097   27.190   1.4468   24.975   1.4099   52.110   1.3882   49.942   1.4115 2.168533 1.979778 
1 1 1    4   25   30 o   67.415   0.8336   45.493   1.1231   45.509   1.6200   45.477   1.5585   67.425   1.2013   67.404   1.1561 0.2128601E-01 1.667257 
1 1 1    4   25   31 o   84.398   0.7887   71.306   1.3309   71.061   1.9047   71.539   1.8604   84.255   1.1303   84.540   1.1003 -0.2851563 1.577451 
1 1 1    4   25   32 o  132.374   0.8789  175.457   2.3263  175.935   3.3269  175.000   3.2542  132.549   1.2550  132.200   1.2308 0.3491211 1.757771 
1 1 1    4   25   33 o   71.710   0.9150   51.024   1.2973   48.513   1.6934   54.591   2.0184   69.601   1.2165   73.819   1.3672 -4.217644 1.830005 
1 1 1    4   25   34 o   43.567   0.9267   19.008   0.8068   19.184   1.1681   18.848   1.1156   43.758   1.3347   43.376   1.2860 0.3823967 1.853425 
1 1 1    4   25   35 o   74.060   0.6880   54.909   1.0190   55.066   1.4453   54.753   1.4370   74.166   0.9743   73.954   0.9715 0.2111816 1.375952 
1 1 1    4   25   36 o   87.202   0.6769   76.126   1.1805   75.540   1.6609   76.725   1.6783   86.863   0.9561   87.541   0.9586 -0.6783447 1.353855 
1 1 1    4   25   37 o   27.254   1.0661   7.4263   0.5800   8.1032   0.8474   6.8299   0.7954   28.419   1.4909   26.089   1.5244 2.330194 2.132294 
1 1 1    4   25   38 o   28.325   1.0141   7.9935   0.5704   8.5121   0.8697   7.6020   0.7557   29.122   1.4932   27.529   1.3726 1.592905 2.028194 
1 1 1    4   25   39 f   54.055   0.6404   29.260   0.6921   29.411   0.9925   29.116   0.9656   54.191   0.9158   53.920   0.8954 0.2702065 1.280789 
1 1 1    4   25   40 o   46.504   0.6358   21.584   0.5888   22.480   0.8810   20.861   0.7916   47.370   0.9299   45.638   0.8672 1.732052 1.271552 
1 1 1    4   25   41 o   70.282   0.5898   49.481   0.8276   49.465   1.1384   49.500   1.2054   70.273   0.8100   70.291   0.8574 -0.1785278E-01 1.179520 
1 1 1    4   25   42 o   27.025   0.8238   7.3065   0.4443   7.7054   0.6558   6.9681   0.6040   27.703   1.1836   26.347   1.1463 1.355545 1.647671 
1 1 1    4   25   43 o   14.753   1.3481   2.2004   0.3963   2.2145   0.5869   2.1886   0.5372   14.789   1.9844   14.716   1.8253 0.7269669E-01 2.696182 
1 1 1    4   25   44 o   30.230   0.6661   9.1612   0.4009   9.2572   0.5979   9.0827   0.5403   30.369   0.9844   30.091   0.8977 0.2781048 1.332274 
1 1 1    4   25   45 o   17.445   0.9907   3.0836   0.3428   2.9698   0.5135   3.1752   0.4605   17.142   1.4977   17.748   1.2974 -0.6061134 1.981469 
1 1 1    4   25   46 o   30.741   0.5749   9.4462   0.3522   9.9107   0.5253   9.0670   0.4747   31.422   0.8359   30.061   0.7896 1.360992 1.149895 
1 1 1    4   25   47 o   7.0545   1.6693   0.4914   0.2759   0.4823   0.4150   0.4985   0.3693   7.0743   2.4283   7.0347   2.2911 0.3965092E-01 3.338501 
1 1 1    4   25   48 o   26.034   0.6298   6.8221   0.3278   6.9828   0.4611   6.6579   0.4661   26.346   0.8752   25.721   0.9060 0.6255245 1.259639 
1 1 1    4   25   49 o   16.825   0.8518   2.8677   0.2862   3.0805   0.4082   2.6621   0.4013   17.444   1.1701   16.205   1.2382 1.239668 1.703582 
1 1 1    4   25   50 o   13.952   0.8315   1.9142   0.2283   2.4307   0.3605   1.5682   0.2950   15.477   1.1646   12.428   1.1870 3.048868 1.662901 
1 1 1    4   25   51 o   7.6373   1.2762   0.6565   0.2029   0.3574   0.3122   0.8750   0.2669   6.0477   2.1032   9.2270   1.4461 -3.179351 2.552400 
1 1 1    4   25   52 o   10.998   0.7788   1.2417   0.1663   1.1886   0.2663   1.2757   0.2128   10.778   1.2355   11.218   0.9486 -0.4403019 1.557694 
1 1 1    4   25   53 o   21.535   0.4510   4.6785   0.1939   4.3663   0.2749   4.9875   0.2734   20.813   0.6604   22.256   0.6143 -1.443262 0.9019435 
1 1 1    4   25   54 o   8.2486   1.0551   0.7318   0.1677   0.7400   0.2377   0.7236   0.2366   8.2976   1.4861   8.1996   1.4982 0.9802723E-01 2.110222 
1 1 1    4   25   55 o   6.4842   1.1528   0.4704   0.1510   0.5601   0.2112   0.3764   0.2161   7.1369   1.5241   5.8315   1.7299 1.305343 2.305504 
1 1 1    4   25   56 o   6.8639   1.0487   0.5211   0.1400   0.5889   0.2020   0.4584   0.1943   7.3235   1.4300   6.4043   1.5345 0.9192286 2.097476 
1 1 1    4   25   57 o   10.431   0.5518   1.0777   0.1107   0.9872   0.1365   1.2516   0.1892   9.8398   0.6938   11.023   0.8582 -1.183246 1.103565 
1 1 1    4   25   58 o   13.037   0.2946   1.6299   0.0599   1.5822   0.0660   1.8521   0.1425   12.557   0.2629   13.517   0.5272 -0.9595690 0.5891155 
1 1 1    4   25   59 o   8.1328   0.7710   0.7079   0.1251   0.7653   0.1774   0.6511   0.1765   8.4825   1.0454   7.7830   1.1336 0.6995206 1.542050 
1 1 1    4   25   60 o   8.7063   0.6958   0.8130   0.1193   0.7695   0.1822   0.8456   0.1577   8.4477   1.0783   8.9649   0.8798 -0.5172567 1.391659 
1 1 1    4   25   61 o   3.5697   0.9900   0.1080   0.1054   0.1748   0.1529   0.0476   0.1454   3.9879   1.4631   3.1514   1.3341 0.8365188 1.979978 
1 1 1    4   25   62 f   8.6922   0.5704   0.7990   0.0981   0.9790   0.1467   0.6536   0.1319   9.5961   0.7644   7.7883   0.8467 1.807812 1.140725 
1 1 1    4   25   63 o   7.9700   0.6437   0.6985   0.1024   0.7458   0.1502   0.6574   0.1400   8.2184   0.9140   7.7217   0.9068 0.4967451 1.287488 
1 1 1    4   25   64 o   3.0279   0.9083   0.0579   0.0958  -0.0096   0.1631   0.0935   0.1184   2.9047   1.3138   3.1512   1.2545 -0.2465343 1.816550 
1 1 1    4   25   65 o   4.5350   0.8319   0.2101   0.0795   0.4280   0.1371   0.0995   0.0977   5.9733   1.1895   3.0967   1.1634 2.876578 1.663834 
1 1 1    4   25   66 o   2.9827   0.8467   0.0770   0.0751   0.0785   0.1244   0.0762   0.0942   3.0843   1.2637   2.8812   1.1273 0.2031317 1.693417 
1 1 1    4   25   67 o   3.2554   0.7942   0.1209   0.0619   0.1010   0.1074   0.1307   0.0756   3.1513   1.2100   3.3596   1.0291 -0.2082660 1.588424 
1 1 1    4   25   68 o   2.6718   0.7866   0.0437   0.0696   0.0375   0.0965   0.0504   0.1004   2.6105   1.0949   2.7330   1.1297 -0.1224453 1.573231 
1 1 1    4   25   69 o   2.5031   0.7276   0.0307   0.0607   0.0766   0.0872  -0.0125   0.0845   2.8402   1.0902   2.1659   0.9639 0.6742969 1.455201 
1 1 1    4   25   70 o   2.3888   0.7010   0.0287   0.0556   0.0529   0.0792   0.0052   0.0781   2.5772   1.0259   2.2004   0.9556 0.3768778 1.401987 
1 1 1    4   25   71 o   2.6355   0.7386   0.0549   0.0578   0.0391   0.0772   0.0751   0.0873   2.4438   0.9976   2.8272   1.0894 -0.3833575 1.477186 
1 1 1    4   26    0 o   29.852   2.3525   9.2512   1.9435   9.2512   1.9435   9.2512   1.9435   29.852   3.3270   29.852   3.3270 0.000000 0.000000 
1 1 1    4   26    1 o  316.890   1.6439  1005.52   10.418  1009.07   14.789  1002.03   14.680  317.444   2.3293  316.337   2.3203 1.107178 3.287780 
1 1 1    4   26    2 o  216.195   1.2947  467.565   5.5707  470.081   8.3100  465.512   7.5072  216.714   1.9173  215.675   1.7404 1.038239 2.589391 
1 1 1    4   26    3 o  136.864   1.0425  187.323   2.8528  183.711   3.9727  191.169   4.0993  135.503   1.4659  138.226   1.4828 -2.722382 2.085096 
1 1 1    4   26    4 o   96.156   0.9935   92.504   1.9105   92.323   2.6854   92.689   2.7185   96.061   1.3978   96.250   1.4122 -0.1897202 1.986987 
1 1 1    4   26    5 o   73.620   1.1109   54.217   1.6351   52.039   2.2917   56.475   2.3336   72.115   1.5889   75.126   1.5531 -3.011467 2.221878 
1 1 1    4   26    6 o  150.363   1.0401  225.836   3.1197  221.216   4.2415  231.280   4.6047  148.693   1.4263  152.033   1.5144 -3.339523 2.080283 
1 1 1    4   26    7 o  111.033   0.9686  123.332   2.1508  126.089   3.0574  120.632   3.0262  112.261   1.3617  109.804   1.3780 2.456528 1.937298 
1 1 1    4   26    8 o  121.902   1.0056  148.657   2.4420  148.380   3.3079  148.988   3.6202  121.780   1.3582  122.023   1.4834 -0.2429962 2.011249 
1 1 1    4   26    9 o   99.986   0.9553  100.025   1.9102  100.248   2.6955   99.801   2.7075  100.098   1.3464   99.874   1.3555 0.2237549 1.910530 
1 1 1    4   26   10 o  116.734   1.2928  135.894   2.9520  134.024   3.7851  138.797   4.7163  115.724   1.6354  117.743   2.0028 -2.019791 2.585677 
1 1 1    4   26   11 o   63.422   1.1126   40.261   1.4105   40.041   2.0264   40.467   1.9646   63.253   1.6018   63.591   1.5447 -0.3379593 2.225255 
1 1 1    4   26   12 o   96.641   0.9253   93.448   1.7882   92.965   2.5401   93.922   2.5179   96.393   1.3176   96.888   1.2994 -0.4955978 1.850513 
1 1 1    4   26   13 o  109.683   0.9683  120.377   2.1240  120.639   2.9924  120.112   3.0152  109.803   1.3626  109.563   1.3760 0.2406921 1.936528 
1 1 1    4   26   14 o  168.299   1.1293  283.462   3.8008  284.919   5.4216  282.053   5.3299  168.724   1.6066  167.875   1.5875 0.8490143 2.258614 
1 1 1    4   26   15 o  188.385   1.1486  355.065   4.3262  361.029   6.2107  349.443   6.0298  189.920   1.6351  186.850   1.6135 3.069901 2.297163 
1 1 1    4   26   16 f   33.971   1.8028   11.603   1.2209   12.231   1.6924   10.922   1.7631   34.935   2.4222   33.006   2.6708 1.929314 3.605577 
1 1 1    4   26   17 o   69.808   1.0423   48.619   1.4397   47.755   1.8944   49.801   2.2152   69.080   1.3712   70.536   1.5703 -1.456154 2.084675 
1 1 1    4   26   18 o  103.969   0.9331  108.114   1.9388  109.607   2.8041  106.747   2.6836  104.655   1.3397  103.283   1.2991 1.371986 1.866155 
1 1 1    4   26   19 o  102.888   0.9328  105.944   1.9185  105.790   2.7579  106.088   2.6707  102.815   1.3412  102.962   1.2969 -0.1469421 1.865697 
1 1 1    4   26   20 o  105.839   0.9994  112.049   2.1135  110.596   2.9184  113.652   3.0649  105.119   1.3882  106.559   1.4381 -1.439308 1.998804 
1 1 1    4   26   21 o   93.653   0.9295   87.793   1.7405   88.494   2.4414   87.068   2.4821   94.035   1.2981   93.272   1.3306 0.7629318 1.858924 
1 1 1    4   26   22 o   68.827   0.9356   47.414   1.2877   47.289   1.8307   47.535   1.8118   68.737   1.3317   68.916   1.3145 -0.1792908 1.871133 
1 1 1    4   26   23 o   89.639   0.9095   80.544   1.6198   79.327   2.4242   81.526   2.1771   89.022   1.3616   90.257   1.2061 -1.235428 1.818930 
1 1 1    4   26   24 o   30.992   1.6008   9.6459   0.9880   9.4862   1.4598   9.7809   1.3421   30.750   2.3737   31.233   2.1486 -0.4830627 3.201666 
1 1 1    4   26   25 o   87.779   0.8802   77.008   1.5424   75.340   2.1084   78.929   2.2622   86.760   1.2151   88.798   1.2738 -2.038628 1.760376 
1 1 1    4   26   26 o   74.846   0.9704   55.987   1.4440   55.189   1.9333   56.995   2.1719   74.248   1.3019   75.444   1.4394 -1.195732 1.940821 
1 1 1    4   26   27 o   91.057   0.8645   82.992   1.5742   83.563   2.2440   82.439   2.2089   91.365   1.2280   90.749   1.2170 0.6155930 1.728924 
1 1 1    4   26   28 o   81.801   0.8643   66.973   1.4135   67.556   2.0315   66.426   1.9681   82.145   1.2365   81.457   1.2080 0.6876602 1.728689 
1 1 1    4   26   29 o   30.392   1.4819   9.2841   0.8993   9.6353   1.2535   8.9115   1.2910   30.989   2.0225   29.794   2.1664 1.194078 2.963765 
1 1 1    4   26   30 o   38.531   1.1435   14.900   0.8794   13.808   1.2430   15.995   1.2444   37.112   1.6746   39.950   1.5575 -2.838013 2.286969 
1 1 1    4   26   31 o   89.518   0.7328   80.222   1.3120   80.430   1.8534   80.013   1.8577   89.635   1.0338   89.402   1.0389 0.2330933 1.465689 
1 1 1    4   26   32 o   66.647   0.7197   44.463   0.9592   43.826   1.3482   45.116   1.3651   66.164   1.0189   67.130   1.0167 -0.9665146 1.439378 
1 1 1    4   26   33 o   33.579   1.0095   11.304   0.6777   11.249   0.9717   11.356   0.9456   33.498   1.4504   33.660   1.4046 -0.1628990 2.019014 
1 1 1    4   26   34 o   10.623   2.4395   1.1104   0.5935   1.0411   0.8451   1.1779   0.8336   10.402   3.4658   10.844   3.4342 -0.4423323 4.879079 
1 1 1    4   26   35 o   42.325   0.7956   17.953   0.6731   17.734   0.9635   18.162   0.9407   42.071   1.1451   42.579   1.1047 -0.5082321 1.591112 
1 1 1    4   26   36 o   38.326   0.8286   14.742   0.6337   14.394   0.9216   15.053   0.8727   37.894   1.2161   38.758   1.1259 -0.8640366 1.657243 
1 1 1    4   26   37 o   36.129   0.7951   13.057   0.5740   13.709   0.8342   12.471   0.7910   36.984   1.1278   35.275   1.1212 1.709316 1.590255 
1 1 1    4   26   38 o   39.890   0.7734   15.960   0.6047   15.909   0.9546   15.994   0.7815   39.827   1.1984   39.953   0.9780 -0.1255188 1.546809 
1 1 1    4   26   39 o   18.340   1.3141   3.4031   0.4804   3.1386   0.6876   3.6552   0.6713   17.634   1.9496   19.046   1.7624 -1.412252 2.628136 
1 1 1    4   26   40 o   28.250   0.8370   8.0276   0.4691   7.8861   0.7064   8.1392   0.6274   28.020   1.2605   28.481   1.1015 -0.4610081 1.673982 
1 1 1    4   26   41 o   76.442   0.5651   58.552   0.8639   57.918   1.2229   59.185   1.2205   76.028   0.8042   76.857   0.7940 -0.8290253 1.130134 
1 1 1    4   26   42 o   19.989   1.0258   4.0428   0.4074   3.8553   0.6034   4.2000   0.5523   19.552   1.5431   20.427   1.3520 -0.8754349 2.051636 
1 1 1    4   26   43 o   19.781   0.9775   3.9475   0.3840   3.9354   0.5778   3.9571   0.5139   19.743   1.4633   19.818   1.2965 -0.7471466E-01 1.955059 
1 1 1    4   26   44 o   34.571   0.5733   11.966   0.3941   12.224   0.5932   11.762   0.5272   34.898   0.8498   34.244   0.7698 0.6539497 1.146650 
1 1 1    4   26   45 o   9.4173   1.7184   0.9539   0.3214   0.9259   0.5128   0.9720   0.4125   9.2969   2.6365   9.5378   2.2047 -0.2409306 3.436818 
1 1 1    4   26   46 o   11.981   1.1851   1.4567   0.2832   1.5773   0.4203   1.3565   0.3831   12.431   1.6907   11.532   1.6611 0.8988209 2.370231 
1 1 1    4   26   47 o   24.709   0.5555   6.1130   0.2718   6.3033   0.4174   5.9729   0.3581   25.034   0.8337   24.385   0.7342 0.6490593 1.110909 
1 1 1    4   26   48 o   25.737   0.5287   6.6724   0.2716   6.9515   0.3781   6.3748   0.3904   26.300   0.7189   25.175   0.7754 1.124748 1.057388 
1 1 1    4   26   49 o   4.3171   1.3354  -0.0464   0.2186  -0.0239   0.3190  -0.0664   0.3002   4.4539   1.9327   4.1802   1.8433 0.2737145 2.670759 
1 1 1    4   26   50 o   14.610   0.8424   2.1854   0.2451   2.3642   0.3421   1.9969   0.3513   15.242   1.1223   13.977   1.2566 1.264857 1.684830 
1 1 1    4   26   51 o   24.369   0.5103   5.9936   0.2483   6.3666   0.3517   5.6229   0.3507   25.132   0.6998   23.607   0.7428 1.525410 1.020512 
1 1 1    4   26   52 o   4.5462   1.2819   0.1078   0.1754   0.2276   0.2742   0.0248   0.2283   5.1661   1.9477   3.9263   1.6672 1.239776 2.563845 
1 1 1    4   26   53 o   8.6589   1.0460   0.8038   0.1754   0.6948   0.2505   0.9087   0.2457   7.9699   1.6276   9.3480   1.3142 -1.378127 2.091946 
1 1 1    4   26   54 o   12.931   0.6177   1.7085   0.1593   1.7298   0.2344   1.6902   0.2172   12.996   0.9018   12.865   0.8443 0.1309671 1.235344 
1 1 1    4   26   55 o   9.9875   0.6777   1.0315   0.1351   1.0640   0.1869   0.9960   0.1954   10.165   0.9193   9.8101   0.9960 0.3548326 1.355407 
1 1 1    4   26   56 o   12.384   0.4887   1.5557   0.1205   1.7812   0.1775   1.3631   0.1641   13.218   0.6715   11.550   0.7102 1.668294 0.9773868 
1 1 1    4   26   57 o   16.441   0.2870   2.6869   0.0929   2.5183   0.1197   2.9423   0.1473   15.811   0.3785   17.071   0.4315 -1.260359 0.5739816 
1 1 1    4   26   58 o   6.2052   0.7909   0.4090   0.0946   0.3019   0.1245   0.5555   0.1455   5.1743   1.2211   7.2362   1.0056 -2.061942 1.581849 
1 1 1    4   26   59 o   5.7319   0.7008   0.3606   0.0759   0.3783   0.0979   0.3338   0.1204   6.0131   0.8137   5.4508   1.1413 0.5622191 1.401625 
1 1 1    4   26   60 o   8.0957   0.7227   0.7407   0.1063   0.6428   0.1862   0.7880   0.1295   7.5252   1.2372   8.6661   0.7472 -1.140930 1.445370 
1 1 1    4   26   61 f   4.4054   0.9617   0.2477   0.0996   0.1442   0.1536   0.3228   0.1308   3.6712   1.4387   5.1395   1.2765 -1.468298 1.923358 
1 1 1    4   26   62 o   2.8157   0.8838  -0.0061   0.0999   0.0693   0.1514  -0.0644   0.1330   3.1871   1.3556   2.4443   1.1345 0.7427969 1.767688 
1 1 1    4   26   63 o   4.0863   0.9103   0.1956   0.0857   0.2940   0.1312   0.1224   0.1131   4.8266   1.3208   3.3461   1.2531 1.480553 1.820645 
1 1 1    4   26   64 o   4.7736   0.7961   0.2554   0.0742   0.3726   0.1213   0.1852   0.0939   5.6179   1.1190   3.9293   1.1326 1.688532 1.592146 
1 1 1    4   26   65 o   3.5767   0.8193   0.1536   0.0701   0.0937   0.1095   0.1952   0.0913   3.1055   1.2153   4.0479   1.0990 -0.9423800 1.638517 
1 1 1    4   26   66 o   3.4224   0.7941   0.1157   0.0688   0.0319   0.0910   0.2272   0.1051   2.5221   1.0610   4.3228   1.1817 -1.800744 1.588172 
1 1 1    4   26   67 o   4.3549   0.7157   0.2157   0.0662   0.3342   0.0970   0.1128   0.0904   5.5208   0.8789   3.1890   1.1297 2.331870 1.431322 
1 1 1    4   26   68 o   2.2951   0.7013   0.0100   0.0590   0.0173   0.0842   0.0029   0.0826   2.3518   1.0060   2.2385   0.9773 0.1132908 1.402551 
1 1 1    4   26   69 o   2.2227   0.6671   0.0073   0.0537  -0.0359   0.0765   0.0494   0.0755   1.9297   0.8812   2.5158   1.0017 -0.5861505 1.334199 
1 1 1    4   26   70 o   2.1833   0.6813  -0.0206   0.0595  -0.0654   0.0795   0.0365   0.0897   1.8236   0.8556   2.5430   1.0606 -0.7194444 1.362656 
1 1 1    4   27    0 o   53.323   1.4734   28.582   2.2148   28.582   2.2148   28.582   2.2148   53.323   2.0837   53.323   2.0837 0.000000 0.000000 
1 1 1    4   27    1 o  109.061   0.9864  118.935   2.1391  119.745   3.2067  118.285   2.8713  109.392   1.4657  108.730   1.3204 0.6619568 1.972721 
1 1 1    4   27    2 o   36.128   1.6738   13.068   1.2090   12.837   1.6832   13.315   1.7377   35.798   2.3510   36.458   2.3831 -0.6597481 3.347572 
1 1 1    4   27    3 o   62.254   1.1097   38.785   1.3816   38.196   1.9484   39.380   1.9594   61.779   1.5769   62.730   1.5618 -0.9503098 2.219429 
1 1 1    4   27    4 o   60.886   1.1763   37.047   1.4295   37.950   2.0997   36.268   1.9515   61.575   1.7050   60.198   1.6209 1.376945 2.352526 
1 1 1    4   27    5 o   78.997   1.0749   62.190   1.6756   60.906   2.1868   64.017   2.6075   78.018   1.4015   79.977   1.6302 -1.958908 2.149821 
1 1 1    4   27    6 o  136.094   0.9546  185.309   2.5983  183.962   3.6509  186.690   3.6986  135.593   1.3463  136.594   1.3539 -1.001266 1.909286 
1 1 1    4   27    7 o  130.024   0.9436  169.154   2.4537  168.419   3.4524  169.905   3.4879  129.738   1.3305  130.309   1.3383 -0.5709534 1.887168 
1 1 1    4   27    8 o   83.381   0.9802   69.571   1.6341   69.668   2.2848   69.469   2.3379   83.441   1.3691   83.321   1.4030 0.1201096 1.960315 
1 1 1    4   27    9 o  117.612   0.9108  138.403   2.1423  137.424   3.0217  139.392   3.0378  117.194   1.2892  118.031   1.2869 -0.8365784 1.821545 
1 1 1    4   27   10 o  108.045   0.9018  116.800   1.9486  116.353   2.7377  117.259   2.7742  107.836   1.2694  108.254   1.2813 -0.4183350 1.803656 
1 1 1    4   27   11 o   93.360   1.0421   87.703   1.9069   84.785   2.9858   89.714   2.4781   92.033   1.6221   94.687   1.3086 -2.653465 2.084134 
1 1 1    4   27   12 o   19.595   2.7170   4.0246   1.0348   2.7538   1.4688   5.2768   1.4581   16.264   4.4065   22.926   3.1799 -6.662334 5.434030 
1 1 1    4   27   13 f  121.100   0.8930  146.747   2.1628  146.767   3.0515  146.727   3.0658  121.108   1.2598  121.091   1.2659 0.1708221E-01 1.785973 
1 1 1    4   27   14 o   37.636   1.4421   14.189   1.0855   14.295   1.5435   14.085   1.5268   37.775   2.0430   37.497   2.0359 0.2779045 2.884241 
1 1 1    4   27   15 o  110.444   0.8627  122.059   1.9056  121.809   2.7034  122.306   2.6865  110.331   1.2251  110.557   1.2150 -0.2256546 1.725453 
1 1 1    4   27   16 o  148.782   0.9409  221.524   2.7995  222.993   3.9809  220.086   3.9378  149.270   1.3334  148.295   1.3277 0.9756012 1.881706 
1 1 1    4   27   17 o  117.654   0.9096  138.770   2.1329  135.400   3.1290  141.694   2.9152  116.313   1.3451  118.994   1.2249 -2.681244 1.819243 
1 1 1    4   27   18 o   58.792   1.0499   34.559   1.2338   33.156   1.7114   36.078   1.7803   57.550   1.4869   60.033   1.4828 -2.482639 2.099861 
1 1 1    4   27   19 o   35.718   1.4921   12.735   1.0637   11.938   1.4497   13.665   1.5657   34.512   2.1002   36.924   2.1201 -2.412209 2.984293 
1 1 1    4   27   20 o   77.813   0.9555   60.590   1.4831   60.339   2.0240   60.882   2.1795   77.642   1.3034   77.985   1.3974 -0.3432159 1.910945 
1 1 1    4   27   21 o   41.041   1.4889   16.726   1.1802   16.285   1.4782   17.501   1.9601   40.315   1.8334   41.767   2.3464 -1.452049 2.977753 
1 1 1    4   27   22 o   86.768   0.9080   75.364   1.5756   74.970   2.2302   75.757   2.2263   86.541   1.2885   86.995   1.2796 -0.4539566 1.815944 
1 1 1    4   27   23 o   61.367   1.0352   37.759   1.2667   37.060   1.8559   38.368   1.7332   60.831   1.5255   61.903   1.4000 -1.071793 2.070497 
1 1 1    4   27   24 o   45.986   1.3241   21.155   1.2121   20.764   1.6307   21.638   1.8120   45.517   1.7913   46.455   1.9503 -0.9385605 2.648106 
1 1 1    4   27   25 o  114.641   0.9461  131.654   2.1671  130.328   3.1255  132.882   3.0074  114.082   1.3699  115.201   1.3053 -1.119629 1.892166 
1 1 1    4   27   26 o   73.719   0.8864   54.262   1.3047   57.017   1.9142   51.872   1.7830   75.461   1.2684   71.977   1.2386 3.483322 1.772777 
1 1 1    4   27   27 o   48.166   1.0317   23.254   0.9922   23.029   1.4408   23.456   1.3684   47.941   1.5027   48.390   1.4139 -0.4482231 2.063315 
1 1 1    4   27   28 o   79.734   0.7924   63.644   1.2635   62.800   1.7770   64.506   1.7969   79.199   1.1219   80.268   1.1193 -1.068695 1.584743 
1 1 1    4   27   29 o   82.597   0.7479   68.302   1.2355   68.263   1.7490   68.341   1.7454   82.573   1.0591   82.621   1.0562 -0.4749298E-01 1.495764 
1 1 1    4   27   30 o   41.287   0.9583   17.124   0.7889   15.699   1.1212   18.521   1.1101   39.578   1.4165   42.996   1.2910 -3.417934 1.916504 
1 1 1    4   27   31 o   82.173   0.7064   67.651   1.1601   69.035   1.6188   66.189   1.6633   83.040   0.9747   81.306   1.0228 1.734085 1.412884 
1 1 1    4   27   32 o   24.521   1.3509   6.0662   0.6585   6.8290   0.9311   5.3029   0.9314   26.077   1.7853   22.966   2.0279 3.111689 2.701788 
1 1 1    4   27   33 o   39.101   0.8931   15.322   0.6983   15.000   0.9800   15.655   0.9953   38.683   1.2668   39.519   1.2592 -0.8367195 1.786168 
1 1 1    4   27   34 o   55.021   0.7286   30.320   0.8016   30.598   1.1491   30.056   1.1187   55.265   1.0397   54.776   1.0211 0.4891472 1.457249 
1 1 1    4   27   35 o   35.850   0.9045   12.888   0.6483   13.309   0.9226   12.477   0.9112   36.429   1.2663   35.270   1.2917 1.159485 1.808901 
1 1 1    4   27   36 o   62.143   0.6700   38.666   0.8256   38.869   1.2535   38.510   1.0972   62.280   1.0063   62.007   0.8847 0.2731400 1.339953 
1 1 1    4   27   37 o   21.732   1.1435   4.7423   0.4964   4.9956   0.7226   4.5159   0.6832   22.280   1.6217   21.184   1.6126 1.095888 2.286969 
1 1 1    4   27   38 o   15.213   1.5512   2.3631   0.4679   2.0510   0.6710   2.6586   0.6528   14.212   2.3606   16.214   2.0132 -2.002315 3.102489 
1 1 1    4   27   39 o   26.408   0.9193   7.0368   0.4785   6.8423   0.7367   7.1787   0.6295   26.079   1.4124   26.737   1.1771 -0.6581364 1.838601 
1 1 1    4   27   40 o   42.823   0.5932   18.400   0.5070   18.083   0.7372   18.686   0.6985   42.468   0.8679   43.179   0.8088 -0.7100563 1.186373 
1 1 1    4   27   41 o   25.397   0.8072   6.4958   0.4087   6.3492   0.5987   6.6238   0.5593   25.122   1.1916   25.672   1.0893 -0.5501804 1.614489 
1 1 1    4   27   42 o   34.340   0.6687   11.791   0.4545   12.206   0.7002   11.489   0.5974   34.850   1.0046   33.829   0.8829 1.020969 1.337494 
1 1 1    4   27   43 o   26.811   0.6659   7.2287   0.3559   7.1729   0.5244   7.2763   0.4845   26.709   0.9816   26.912   0.9002 -0.2033424 1.331888 
1 1 1    4   27   44 o   45.173   0.5353   20.423   0.4760   20.838   0.7457   20.137   0.6183   45.545   0.8186   44.801   0.6900 0.7436752 1.070647 
1 1 1    4   27   45 o   7.2526   1.6910   0.5259   0.2875   0.4171   0.4021   0.6396   0.4111   6.7099   2.3817   7.7952   2.4012 -1.085294 3.382038 
1 1 1    4   27   46 o   8.0383   1.5139   0.6754   0.2564   0.9715   0.3797   0.4272   0.3476   9.5028   2.0560   6.5739   2.2228 2.928876 3.027848 
1 1 1    4   27   47 o   7.9201   1.5089   0.6863   0.2504   0.8619   0.3451   0.4911   0.3638   8.9299   1.9841   6.9103   2.2739 2.019585 3.017820 
1 1 1    4   27   48 o   5.7356   1.4331   0.2947   0.2093   0.4344   0.3064   0.1725   0.2866   6.4555   2.0860   5.0157   1.9656 1.439866 2.866172 
1 1 1    4   27   49 o   12.452   0.7776   1.5867   0.1915   1.5196   0.2899   1.6386   0.2549   12.199   1.1883   12.706   1.0032 -0.5066948 1.555180 
1 1 1    4   27   50 o   11.577   0.7542   1.3514   0.1735   1.5179   0.2639   1.2245   0.2303   12.194   1.0821   10.959   1.0509 1.235332 1.508378 
1 1 1    4   27   51 o   37.962   0.3088   14.469   0.2344   14.207   0.3320   14.729   0.3310   37.618   0.4413   38.306   0.4321 -0.6881104 0.6175925 
1 1 1    4   27   52 o   8.7368   1.0379   0.8153   0.1760   0.6925   0.2438   0.9489   0.2542   7.9481   1.5900   9.5254   1.3345 -1.577309 2.075857 
1 1 1    4   27   53 o   16.449   0.5530   2.7598   0.1818   2.7080   0.2608   2.8088   0.2535   16.291   0.8005   16.607   0.7633 -0.3153782 1.106084 
1 1 1    4   27   54 o   7.6551   1.0322   0.6496   0.1535   0.5636   0.2245   0.7252   0.2104   7.0434   1.6254   8.2667   1.2728 -1.223268 2.064406 
1 1 1    4   27   55 o   6.4802   0.9968   0.4736   0.1289   0.3379   0.1838   0.6050   0.1809   5.4270   1.5915   7.5334   1.2007 -2.106369 1.993663 
1 1 1    4   27   56 o   9.6253   0.5981   0.9624   0.1151   0.9670   0.1613   0.9577   0.1643   9.6531   0.8355   9.5975   0.8561 0.5563927E-01 1.196236 
1 1 1    4   27   57 o   8.3088   0.5936   0.7208   0.0986   0.7337   0.1400   0.7080   0.1390   8.3847   0.8349   8.2329   0.8441 0.1517715 1.187264 
1 1 1    4   27   58 o   7.4147   0.6515   0.5681   0.0953   0.4712   0.1237   0.7093   0.1493   6.6553   0.9296   8.1740   0.9132 -1.518738 1.303058 
1 1 1    4   27   59 o   6.6663   0.5795   0.4669   0.0743   0.4527   0.0927   0.4926   0.1243   6.5767   0.7049   6.7559   0.9200 -0.1791544 1.158945 
1 1 1    4   27   60 f   7.0810   0.4593   0.4675   0.0373   0.4551   0.0389   0.6048   0.1298   6.7130   0.2898   7.4489   0.8716 -0.7358084 0.9185065 
1 1 1    4   27   61 o   6.3895   0.7023   0.4650   0.0846   0.4471   0.1350   0.4766   0.1086   6.1476   1.1410   6.6314   0.8191 -0.4838204 1.404561 
1 1 1    4   27   62 o   2.5408   0.7950  -0.0293   0.0799   0.0743   0.1287  -0.0943   0.1019   3.0837   1.2771   1.9979   0.9472 1.085835 1.590066 
1 1 1    4   27   63 o   3.9978   0.8181   0.1781   0.0688   0.2682   0.1134   0.1257   0.0865   4.6871   1.2034   3.3085   1.1087 1.378531 1.636251 
1 1 1    4   27   64 o   2.9359   0.8115   0.0801   0.0688   0.0857   0.1018   0.0754   0.0933   3.0029   1.1727   2.8689   1.1219 0.1339762 1.622911 
1 1 1    4   27   65 o   4.4073   0.6678   0.2257   0.0581   0.1702   0.0863   0.2717   0.0785   3.7898   1.0834   5.0249   0.7811 -1.235071 1.335634 
1 1 1    4   27   66 o   4.1033   0.7639   0.2024   0.0660   0.1363   0.0954   0.2632   0.0914   3.4263   1.1643   4.7804   0.9893 -1.354088 1.527843 
1 1 1    4   27   67 o   3.2095   0.7749   0.1163   0.0597   0.1163   0.0879   0.1164   0.0813   3.2158   1.1162   3.2032   1.0752 0.1256514E-01 1.549826 
1 1 1    4   27   68 o   2.4257   0.7053   0.0354   0.0553   0.0186   0.0805   0.0505   0.0762   2.3202   0.9877   2.5313   1.0070 -0.2111206 1.410514 
1 1 1    4   28    0 o   49.062   1.2828   24.185   1.7748   24.185   1.7748   24.185   1.7748   49.062   1.8142   49.062   1.8142 0.000000 0.000000 
1 1 1    4   28    1 o   26.868   1.9572   7.2425   1.0509   7.6067   1.4919   6.8838   1.4806   27.540   2.7086   26.195   2.8260 1.344711 3.914453 
1 1 1    4   28    2 o   99.852   0.8852   99.752   1.7677   98.776   2.4782  100.764   2.5221   99.355   1.2472  100.350   1.2566 -0.9944763 1.770462 
1 1 1    4   28    3 o   19.701   2.8518   4.0562   1.0857   3.8587   1.5640   4.2399   1.5083   19.203   4.1884   20.199   3.8716 -0.9966278 5.703670 
1 1 1    4   28    4 f   41.519   1.4854   16.977   1.2106   15.851   1.5481   18.750   1.9422   39.782   1.9457   43.256   2.2449 -3.474049 2.970767 
1 1 1    4   28    5 o   15.263   3.1660   2.3879   1.0294   2.4759   1.4579   2.3003   1.4538   15.499   4.4615   15.026   4.4932 0.4730425 6.331929 
1 1 1    4   28    6 f   41.367   1.3454   17.145   1.1123   17.884   1.5742   16.408   1.5719   42.259   1.8626   40.474   1.9419 1.784721 2.690737 
1 1 1    4   28    7 o   71.355   0.9821   50.946   1.3956   50.843   1.8872   51.070   2.0731   71.278   1.3239   71.432   1.4511 -0.1534500 1.964238 
1 1 1    4   28    8 o  160.682   0.9837  258.394   3.1613  259.990   4.4851  256.818   4.4565  161.175   1.3914  160.189   1.3910 0.9862061 1.967443 
1 1 1    4   28    9 o   91.109   0.8707   83.057   1.5865   82.527   2.2282   83.603   2.2595   90.814   1.2268   91.404   1.2360 -0.5896378 1.741449 
1 1 1    4   28   10 o   77.184   0.8980   59.613   1.3862   59.306   1.9465   59.929   1.9744   76.983   1.2643   77.386   1.2757 -0.4028473 1.796036 
1 1 1    4   28   11 o  220.017   1.1941  484.675   5.2542  487.256   7.4764  482.157   7.3856  220.594   1.6946  219.439   1.6828 1.155151 2.388224 
1 1 1    4   28   12 o   65.978   0.9304   43.565   1.2276   42.955   1.7318   44.181   1.7405   65.514   1.3217   66.442   1.3098 -0.9283295 1.860796 
1 1 1    4   28   13 o   77.201   0.8586   59.629   1.3256   60.753   1.8898   58.542   1.8599   77.916   1.2127   76.485   1.2158 1.431076 1.717244 
1 1 1    4   28   14 o   86.263   0.8415   74.467   1.4519   74.214   2.0557   74.718   2.0508   86.117   1.1936   86.409   1.1867 -0.2920685 1.683093 
1 1 1    4   28   15 o   77.837   0.8456   60.630   1.3163   61.292   1.8687   59.978   1.8545   78.259   1.1939   77.416   1.1978 0.8435440 1.691197 
1 1 1    4   28   16 o   78.178   0.8564   61.144   1.3386   62.245   1.9200   60.102   1.8674   78.863   1.2173   77.494   1.2048 1.368652 1.712735 
1 1 1    4   28   17 o   94.023   0.9321   88.399   1.7328   89.113   2.6642   87.876   2.2812   94.345   1.4120   93.701   1.2173 0.6433868 1.864254 
1 1 1    4   28   18 o   93.503   0.9240   87.496   1.7197   87.751   2.5624   87.288   2.3198   93.622   1.3685   93.384   1.2421 0.2376480 1.848098 
1 1 1    4   28   19 o   32.169   1.4864   10.391   0.9549   10.093   1.3762   10.667   1.3260   31.722   2.1692   32.617   2.0327 -0.8957729 2.972787 
1 1 1    4   28   20 o   33.734   1.4157   11.431   0.9527   11.081   1.3850   11.745   1.3125   33.240   2.0834   34.229   1.9173 -0.9890671 2.831369 
1 1 1    4   28   21 o   77.453   0.8787   60.069   1.3607   61.769   1.9238   58.367   1.9249   78.551   1.2245   76.355   1.2605 2.195908 1.757366 
1 1 1    4   28   22 o   48.498   1.1745   23.568   1.1391   23.446   1.5985   23.693   1.6237   48.371   1.6523   48.624   1.6696 -0.2531013 2.348989 
1 1 1    4   28   23 o  124.055   1.0020  154.123   2.4765  154.424   3.6682  153.871   3.3570  124.158   1.4772  123.952   1.3541 0.2052383 2.003974 
1 1 1    4   28   24 o   28.985   1.5852   8.5502   0.9061   9.4035   1.2262   7.5240   1.3447   30.612   2.0029   27.358   2.4576 3.253674 3.170433 
1 1 1    4   28   25 o   27.295   1.5706   7.3952   0.8494   6.8716   1.1131   8.1251   1.3142   26.158   2.1276   28.433   2.3110 -2.274931 3.141252 
1 1 1    4   28   26 o   90.720   0.7827   82.309   1.4192   79.975   1.9618   84.872   2.0555   89.374   1.0975   92.067   1.1163 -2.693230 1.565494 
1 1 1    4   28   27 o   68.930   0.8238   47.535   1.1345   48.639   1.6483   46.541   1.5639   69.688   1.1826   68.172   1.1470 1.515884 1.647507 
1 1 1    4   28   28 o   68.887   0.7955   47.558   1.0942   46.922   1.5884   48.131   1.5094   68.446   1.1603   69.329   1.0886 -0.8827209 1.591024 
1 1 1    4   28   29 o   23.775   1.4389   5.7357   0.6776   5.0139   0.9823   6.3909   0.9359   22.324   2.2000   25.226   1.8551 -2.901823 2.877730 
1 1 1    4   28   30 o   48.324   0.8024   23.398   0.7754   23.098   1.1007   23.693   1.0924   48.016   1.1462   48.632   1.1231 -0.6162376 1.604748 
1 1 1    4   28   31 o   67.821   0.7321   46.041   0.9918   46.722   1.4446   45.434   1.3640   68.293   1.0577   67.350   1.0126 0.9425812 1.464261 
1 1 1    4   28   32 o   61.364   0.7288   37.718   0.8941   37.957   1.2832   37.492   1.2465   61.552   1.0423   61.177   1.0188 0.3755417 1.457531 
1 1 1    4   28   33 o   28.956   1.0882   8.4328   0.6293   8.8601   0.8840   7.9938   0.8960   29.705   1.4879   28.208   1.5882 1.497667 2.176327 
1 1 1    4   28   34 o   14.703   1.9901   2.2473   0.5678   3.0307   0.8275   1.5506   0.7804   17.304   2.3911   12.103   3.1819 5.201520 3.980181 
1 1 1    4   28   35 o   36.391   0.8316   13.296   0.6047   13.075   0.8702   13.503   0.8407   36.095   1.2055   36.686   1.1459 -0.5913811 1.663195 
1 1 1    4   28   36 o   18.215   1.3905   3.3448   0.5053   3.0320   0.6967   3.6921   0.7340   17.314   2.0120   19.116   1.9199 -1.801727 2.781012 
1 1 1    4   28   37 o   41.783   0.6943   17.495   0.5796   18.690   0.8319   16.367   0.8079   43.171   0.9635   40.395   1.0000 2.776348 1.388596 
1 1 1    4   28   38 o   14.423   1.6144   2.1560   0.4521   2.4073   0.6371   1.9011   0.6416   15.403   2.0682   13.444   2.4794 1.958782 3.228776 
1 1 1    4   28   39 o   51.046   0.6077   26.051   0.6168   26.909   0.9300   25.378   0.8243   51.786   0.8979   50.306   0.8193 1.480118 1.215489 
1 1 1    4   28   40 o   20.541   0.9687   4.2563   0.3976   4.0254   0.5566   4.4968   0.5683   19.969   1.3937   21.112   1.3458 -1.143600 1.937428 
1 1 1    4   28   41 o   14.223   1.4004   2.2079   0.3643   1.6281   0.5679   2.6135   0.4750   12.377   2.3792   16.069   1.4779 -3.692703 2.800827 
1 1 1    4   28   42 o   22.157   0.7423   4.9623   0.3258   4.8126   0.4918   5.0794   0.4350   21.846   1.1256   22.468   0.9680 -0.6216583 1.484571 
1 1 1    4   28   43 o   12.972   1.1280   1.6984   0.2910   1.8782   0.4415   1.5604   0.3869   13.567   1.6270   12.376   1.5629 1.191185 2.256092 
1 1 1    4   28   44 o   32.557   0.5481   10.639   0.3519   10.561   0.4600   10.750   0.5464   32.426   0.7093   32.688   0.8358 -0.2616272 1.096162 
1 1 1    4   28   45 o   15.874   0.7905   2.5576   0.2502   2.4686   0.3646   2.6368   0.3439   15.604   1.1684   16.145   1.0651 -0.5416460 1.581004 
1 1 1    4   28   46 o   12.380   0.9217   1.5575   0.2276   1.7165   0.3347   1.4207   0.3104   12.968   1.2906   11.793   1.3162 1.174891 1.843411 
1 1 1    4   28   47 o   21.655   0.5028   4.6748   0.2165   5.1636   0.3290   4.3019   0.2874   22.639   0.7267   20.670   0.6952 1.968580 1.005684 
1 1 1    4   28   48 o   14.689   0.6621   2.2099   0.1925   1.9883   0.2839   2.3984   0.2618   13.983   1.0151   15.395   0.8503 -1.412656 1.324180 
1 1 1    4   28   49 o   7.0885   1.2129   0.5572   0.1704   0.4781   0.2544   0.6215   0.2294   6.5965   1.8526   7.5804   1.5662 -0.9839296 2.425871 
1 1 1    4   28   50 o   5.7965   1.2715   0.3620   0.1619   0.3861   0.2426   0.3427   0.2174   5.9559   1.8467   5.6371   1.7484 0.3188767 2.543068 
1 1 1    4   28   51 f   14.738   0.5011   2.1696   0.1455   2.3972   0.2304   2.0186   0.1876   15.358   0.7501   14.118   0.6646 1.240387 1.002123 
1 1 1    4   28   52 o   9.8957   0.7200   1.0715   0.1334   0.7965   0.2113   1.2534   0.1719   8.7088   1.2133   11.083   0.7756 -2.373818 1.439968 
1 1 1    4   28   53 o   8.3560   0.9349   0.7608   0.1515   0.7079   0.2224   0.8066   0.2068   7.9797   1.4471   8.7323   1.1842 -0.7525783 1.869868 
1 1 1    4   28   54 o   3.9397   1.1257   0.1069   0.1376   0.0684   0.1902   0.1491   0.1993   3.7014   1.5440   4.1780   1.6387 -0.4766736 2.251498 
1 1 1    4   28   55 o   3.2622   1.0488  -0.0657   0.1460  -0.0560   0.2336  -0.0719   0.1871   3.4703   1.5708   3.0541   1.3900 0.4162626 2.097524 
1 1 1    4   28   56 o   6.4342   0.9090   0.4720   0.1128   0.4364   0.1612   0.5062   0.1579   6.1533   1.3472   6.7151   1.2206 -0.5617700 1.817935 
1 1 1    4   28   57 o   11.861   0.3702   1.4300   0.0870   1.3828   0.1148   1.4938   0.1335   11.647   0.4929   12.076   0.5526 -0.4290733 0.7404768 
1 1 1    4   28   58 o   11.298   0.3503   1.3191   0.0784   1.1737   0.1142   1.4490   0.1079   10.681   0.5346   11.915   0.4529 -1.233986 0.7006459 
1 1 1    4   28   59 o   4.5225   0.8704   0.2511   0.0809   0.2740   0.1175   0.2306   0.1114   4.7185   1.2322   4.3265   1.2297 0.3919563 1.740838 
1 1 1    4   28   60 o   5.1945   0.8255   0.3290   0.0792   0.2973   0.1457   0.3422   0.0943   4.7809   1.4209   5.6081   0.8408 -0.8272009 1.651008 
1 1 1    4   28   61 o   2.7543   0.8203   0.0356   0.0766   0.0836   0.1191   0.0017   0.1000   3.0867   1.2468   2.4218   1.0662 0.6648836 1.640507 
1 1 1    4   28   62 o   3.5505   0.8489   0.1489   0.0714   0.1403   0.1109   0.1550   0.0934   3.4878   1.2493   3.6131   1.1499 -0.1252804 1.697899 
1 1 1    4   28   63 o   4.3385   0.7265   0.2080   0.0619   0.3002   0.0995   0.1497   0.0791   5.1006   1.0118   3.5765   1.0427 1.524083 1.452908 
1 1 1    4   28   64 o   5.6776   0.4686   0.3379   0.0511   0.3476   0.0854   0.3325   0.0637   5.7001   0.7489   5.6550   0.5635 0.4514980E-01 0.9372109 
1 1 1    4   28   65 o   2.6730   0.7474   0.0535   0.0626   0.0967   0.0824  -0.0054   0.0962   3.0045   1.0769   2.3415   1.0366 0.6629992 1.494744 
1 1 1    4   28   66 o   4.3152   0.6650   0.2090   0.0554   0.1815   0.0728   0.2468   0.0853   3.9822   0.9302   4.6483   0.9505 -0.6661088 1.329941 
1 1 1    4   28   67 o   3.3520   0.7212   0.1275   0.0549   0.1761   0.0783   0.0802   0.0772   3.8882   1.0007   2.8159   1.0389 1.072297 1.442438 
1 1 1    4   29    0 o  161.792   1.0635  261.976   4.8656  261.976   4.8656  261.976   4.8656  161.792   1.5040  161.792   1.5040 0.000000 0.000000 
1 1 1    4   29    1 f  107.763   0.8552  116.121   1.8423  113.204   2.5594  119.257   2.6540  106.361   1.2032  109.166   1.2156 -2.805405 1.710323 
1 1 1    4   29    2 o   95.173   0.8508   90.641   1.6194   91.546   2.2942   89.743   2.2862   95.646   1.1993   94.700   1.2071 0.9468231 1.701610 
1 1 1    4   29    3 o   70.131   1.1390   49.350   1.5918   47.862   2.3321   50.648   2.1781   69.135   1.6866   71.127   1.5312 -1.992142 2.277974 
1 1 1    4   29    4 o  138.037   0.9072  190.695   2.5046  191.712   3.5423  189.680   3.5417  138.405   1.2797  137.669   1.2863 0.7361298 1.814454 
1 1 1    4   29    5 o   78.183   0.8792   61.168   1.3745   62.664   1.9527   59.699   1.9352   79.131   1.2338   77.235   1.2528 1.895691 1.758340 
1 1 1    4   29    6 o   41.178   1.2697   17.039   1.0422   18.044   1.4469   15.955   1.5026   42.447   1.7043   39.908   1.8825 2.539055 2.539417 
1 1 1    4   29    7 o   86.831   0.8436   75.444   1.4648   77.272   2.0824   73.654   2.0608   87.873   1.1849   85.790   1.2010 2.082909 1.687175 
1 1 1    4   29    8 f   78.597   0.8554   61.822   1.3446   62.124   1.9031   61.521   1.8999   78.788   1.2078   78.405   1.2116 0.3833160 1.710745 
1 1 1    4   29    9 o  107.014   0.8334  114.604   1.7836  114.302   2.5078  114.913   2.5373  106.872   1.1733  107.157   1.1839 -0.2846832 1.666808 
1 1 1    4   29   10 o   64.620   0.9010   41.792   1.1644   41.340   1.6369   42.254   1.6567   64.267   1.2735   64.974   1.2749 -0.7070465 1.802023 
1 1 1    4   29   11 o   58.363   0.9600   34.105   1.1195   34.246   1.5515   33.952   1.6169   58.491   1.3263   58.236   1.3883 0.2547302 1.919963 
1 1 1    4   29   12 o   87.137   0.8426   75.998   1.4683   75.651   2.0899   76.336   2.0633   86.940   1.2019   87.334   1.1813 -0.3941803 1.685237 
1 1 1    4   29   13 o   43.144   1.1981   18.541   1.0293   21.180   1.5141   16.274   1.4034   45.983   1.6463   40.304   1.7411 5.679291 2.396181 
1 1 1    4   29   14 o  114.174   0.9313  130.395   2.1233  132.335   3.0998  128.681   2.9144  114.971   1.3481  113.378   1.2852 1.592560 1.862567 
1 1 1    4   29   15 o   40.967   1.2512   16.862   1.0221   16.066   1.4810   17.586   1.4123   40.037   1.8496   41.896   1.6855 -1.859135 2.502349 
1 1 1    4   29   16 o   16.228   2.7740   2.6664   0.9771   1.1717   1.3658   4.2332   1.3984   11.963   4.3749   20.493   3.4118 -8.529912 5.548009 
1 1 1    4   29   17 o  105.487   0.9650  111.270   2.0154  112.492   3.0847  110.360   2.6622  105.982   1.4553  104.992   1.2678 0.9897003 1.930065 
1 1 1    4   29   18 o   86.431   0.8930   74.740   1.5429   76.418   2.2247   73.185   2.1417   87.364   1.2733   85.497   1.2525 1.866615 1.786052 
1 1 1    4   29   19 o   40.673   1.4650   17.179   1.1199   14.782   1.8693   18.520   1.3988   38.356   2.4368   42.990   1.6269 -4.633457 2.929968 
1 1 1    4   29   20 o   49.813   0.9429   24.793   0.9382   23.655   1.2887   26.077   1.3685   48.600   1.3258   51.027   1.3410 -2.426678 1.885725 
1 1 1    4   29   21 o   36.858   1.1075   13.595   0.8158   14.321   1.1783   12.927   1.1305   37.801   1.5586   35.914   1.5739 1.886810 2.215023 
1 1 1    4   29   22 f   41.417   1.0226   17.186   0.8469   16.724   1.1899   17.660   1.2056   40.853   1.4563   41.982   1.4359 -1.128914 2.045151 
1 1 1    4   29   23 o  112.758   0.7981  127.292   1.7984  127.822   2.5960  126.803   2.4938  112.980   1.1489  112.535   1.1080 0.4456177 1.596113 
1 1 1    4   29   24 o   51.781   0.8465   26.804   0.8757   25.657   1.2065   28.081   1.2732   50.613   1.1919   52.949   1.2023 -2.336197 1.692910 
1 1 1    4   29   25 o  112.268   0.7699  126.225   1.7285  127.109   2.4337  125.324   2.4553  112.666   1.0801  111.869   1.0974 0.7962112 1.539745 
1 1 1    4   29   26 o   61.743   0.8258   38.179   1.0180   38.050   1.3978   38.324   1.4855   61.635   1.1339   61.851   1.2008 -0.2156944 1.651619 
1 1 1    4   29   27 o   10.268   2.6838   0.8394   0.7381   1.0883   1.0006   0.5421   1.0933   10.863   3.7664   9.6719   3.8244 1.191241 5.367660 
1 1 1    4   29   28 o   21.250   1.6913   4.6120   0.7096   5.0975   0.9659   4.0430   1.0458   22.498   2.1467   20.002   2.6142 2.495674 3.382665 
1 1 1    4   29   29 o   26.383   1.2425   6.9553   0.6534   6.5092   0.8805   7.5017   0.9746   25.450   1.7299   27.317   1.7839 -1.867218 2.484929 
1 1 1    4   29   30 o   32.635   0.9927   10.682   0.6476   10.531   0.8977   10.846   0.9350   32.396   1.3855   32.875   1.4221 -0.4787445 1.985452 
1 1 1    4   29   31 o   50.152   0.7443   25.220   0.7455   25.474   1.0310   24.941   1.0793   50.420   1.0224   49.884   1.0818 0.5365791 1.488550 
1 1 1    4   29   32 o   72.016   0.6397   51.964   0.9212   52.262   1.2907   51.655   1.3152   72.228   0.8935   71.803   0.9159 0.4242859 1.279497 
1 1 1    4   29   33 o   11.781   2.0981   1.4749   0.4945   1.4307   0.7038   1.5179   0.6949   11.609   3.0078   11.954   2.9261 -0.3449554 4.196285 
1 1 1    4   29   34 o   76.807   0.5880   59.111   0.9033   58.937   1.2797   59.283   1.2752   76.694   0.8343   76.919   0.8289 -0.2257309 1.176089 
1 1 1    4   29   35 o   34.886   0.7152   12.215   0.4987   12.016   0.7143   12.404   0.6967   34.607   1.0321   35.166   0.9905 -0.5597458 1.430492 
1 1 1    4   29   36 o   8.6862   2.0294   0.7324   0.4118   0.8991   0.6057   0.5891   0.5616   9.3547   2.9215   8.0177   2.8177 1.337030 4.058838 
1 1 1    4   29   37 o   25.447   0.9304   6.5249   0.4647   6.5145   0.7306   6.5320   0.6021   25.411   1.4376   25.482   1.1815 -0.7034683E-01 1.860782 
1 1 1    4   29   38 o   28.060   0.7922   7.9409   0.4400   7.7846   0.6683   8.0604   0.5846   27.802   1.2020   28.317   1.0322 -0.5143356 1.584351 
1 1 1    4   29   39 o   29.126   0.7149   8.5430   0.4125   8.4405   0.6257   8.6217   0.5486   28.959   1.0803   29.292   0.9365 -0.3324547 1.429704 
1 1 1    4   29   40 o   46.929   0.6978   22.233   0.5910   22.000   1.1038   22.326   0.6998   46.692   1.1820   47.166   0.7418 -0.4741898 1.395508 
1 1 1    4   29   41 o   5.5508   1.6647   0.0460   0.3178   0.0246   0.4923   0.0612   0.4161   5.7065   2.4365   5.3950   2.2689 0.3115306 3.329304 
1 1 1    4   29   42 f   9.5187   1.5603   0.9844   0.2929   0.8067   0.4178   1.1561   0.4108   8.6337   2.3551   10.404   2.0473 -1.770117 3.120522 
1 1 1    4   29   43 o   26.171   0.8122   7.0409   0.4028   7.2798   0.5007   6.6031   0.6780   26.867   0.9319   25.475   1.3306 1.391033 1.624498 
1 1 1    4   29   44 o   6.1400   1.5879   0.3291   0.2563   0.4312   0.3758   0.2403   0.3505   6.6243   2.3071   5.6556   2.1825 0.9686542 3.175833 
1 1 1    4   29   45 o   21.850   0.5957   4.8163   0.2599   4.8965   0.3800   4.7459   0.3562   22.015   0.8630   21.684   0.8214 0.3308964 1.191407 
1 1 1    4   29   46 o   8.7911   1.2947   0.8376   0.2201   0.9001   0.3202   0.7815   0.3030   9.1135   1.8212   8.4687   1.8407 0.6448050 2.589338 
1 1 1    4   29   47 o   12.021   0.8196   1.4898   0.1956   1.3708   0.2863   1.5940   0.2679   11.547   1.2398   12.495   1.0723 -0.9478865 1.639148 
1 1 1    4   29   48 o   10.119   0.8866   1.0792   0.1755   0.8944   0.2602   1.2333   0.2377   9.2674   1.4038   10.971   1.0832 -1.703467 1.773106 
1 1 1    4   29   49 o   4.9708   1.2665   0.2281   0.1623   0.3169   0.2433   0.1568   0.2178   5.4886   1.8597   4.4529   1.7198 1.035705 2.533024 
1 1 1    4   29   50 o   4.3866   1.2120   0.1462   0.1539   0.1928   0.2295   0.1081   0.2074   4.6727   1.7759   4.1004   1.6497 0.5723186 2.423904 
1 1 1    4   29   51 o   9.9095   0.7095   1.0087   0.1392   1.0915   0.2155   0.9495   0.1823   10.237   1.0528   9.5824   0.9513 0.6541042 1.418977 
1 1 1    4   29   52 o   7.4493   0.9153   0.6100   0.1293   0.5794   0.2047   0.6302   0.1668   7.1608   1.4799   7.7379   1.0776 -0.5771017 1.830697 
1 1 1    4   29   53 o   9.8392   0.6623   1.0073   0.1295   0.8625   0.1768   1.1752   0.1903   9.0615   0.9754   10.617   0.8964 -1.555361 1.324685 
1 1 1    4   29   54 o   4.4581   0.9866   0.1776   0.1146  -0.0067   0.1539   0.4071   0.1718   3.0166   1.3256   5.8996   1.4617 -2.882988 1.973241 
1 1 1    4   29   55 o   6.8586   0.8212   0.5165   0.1099   0.4571   0.1487   0.5879   0.1631   6.3613   1.2121   7.3560   1.1085 -0.9947219 1.642498 
1 1 1    4   29   56 o   5.8211   0.8980   0.3975   0.1047   0.2788   0.1474   0.5186   0.1489   4.7863   1.4304   6.8558   1.0861 -2.069520 1.795958 
1 1 1    4   29   57 o   5.3634   0.8456   0.3425   0.0885   0.3168   0.1251   0.3682   0.1252   5.1288   1.2332   5.5979   1.1573 -0.4690757 1.691173 
1 1 1    4   29   58 o   11.583   0.4013   1.3925   0.0855   1.4025   0.1546   1.3881   0.1025   11.524   0.6710   11.642   0.4404 -0.1182079 0.8025957 
1 1 1    4   29   59 o   3.6728   0.8244   0.1429   0.0772   0.0328   0.1059   0.2674   0.1126   2.6618   1.1332   4.6839   1.1975 -2.022103 1.648720 
1 1 1    4   29   60 o   2.2413   0.7312  -0.0511   0.0762  -0.1360   0.1322  -0.0089   0.0932   2.1945   1.0522   2.2881   1.0157 -0.9365320E-01 1.462428 
1 1 1    4   29   61 o   2.2837   0.6935   0.0125   0.0572  -0.0061   0.0856   0.0276   0.0770   2.2175   0.9802   2.3499   0.9814 -0.1323259 1.387008 
1 1 1    4   29   62 o   3.1043   0.7860   0.1016   0.0645   0.0535   0.0941   0.1443   0.0887   2.7042   1.1019   3.5045   1.1210 -0.8002465 1.571917 
1 1 1    4   29   63 o   2.6914   0.7336   0.0662   0.0553   0.0579   0.0872   0.0717   0.0716   2.6850   1.0741   2.6977   0.9995 -0.1263595E-01 1.467265 
1 1 1    4   29   64 o   2.6149   0.6994   0.0618   0.0494   0.0795   0.0783   0.0502   0.0636   2.8154   1.0451   2.4145   0.9298 0.4009101 1.398831 
1 1 1    4   29   65 o   2.2038   0.6718   0.0039   0.0548  -0.0277   0.0774   0.0356   0.0776   1.9871   0.9016   2.4205   0.9961 -0.4334177 1.343526 
1 1 1    4   29   66 o   4.2051   0.5811   0.1940   0.0478   0.2318   0.0697   0.1602   0.0658   4.6550   0.7487   3.7551   0.8889 0.8998969 1.162166 
1 1 1    4   30    0 f  149.526   1.0054  223.779   4.2513  223.779   4.2513  223.779   4.2513  149.526   1.4219  149.526   1.4219 0.000000 0.000000 
1 1 1    4   30    1 f   56.881   1.0625   32.460   1.2058   33.487   1.6656   31.330   1.7479   57.831   1.4401   55.931   1.5625 1.900028 2.124915 
1 1 1    4   30    2 o   98.784   1.0147   97.719   2.0010   97.907   2.7489   97.506   2.9183   98.889   1.3899   98.679   1.4787 0.2102509 2.029356 
1 1 1    4   30    3 o   74.738   0.9364   55.913   1.3981   56.048   2.0271   55.790   1.9308   74.823   1.3546   74.654   1.2932 0.1686630 1.872783 
1 1 1    4   30    4 o   71.963   0.9318   51.829   1.3406   53.922   1.9120   49.805   1.8802   73.393   1.3026   70.534   1.3329 2.859253 1.863669 
1 1 1    4   30    5 o   81.008   0.8863   65.613   1.4351   68.354   2.0696   63.075   1.9918   82.636   1.2522   79.381   1.2546 3.254990 1.772605 
1 1 1    4   30    6 o   25.982   1.8609   6.7648   0.9646   6.5710   1.3114   6.9931   1.4238   25.581   2.5634   26.383   2.6982 -0.8028412 3.721735 
1 1 1    4   30    7 o   76.883   0.9449   59.182   1.4516   59.293   2.0121   59.062   2.0964   76.960   1.3072   76.806   1.3647 0.1541290 1.889798 
1 1 1    4   30    8 o   62.191   0.9991   38.680   1.2419   40.123   1.7967   37.359   1.7185   63.301   1.4192   61.082   1.4067 2.218525 1.998202 
1 1 1    4   30    9 o  135.441   1.0544  183.512   2.8523  187.431   4.1615  180.040   3.9172  136.799   1.5210  134.082   1.4608 2.716385 2.108861 
1 1 1    4   30   10 o   22.234   2.2278   5.0058   0.9850   4.5670   1.4267   5.4054   1.3615   21.288   3.3509   23.180   2.9368 -1.892477 4.455698 
1 1 1    4   30   11 o   69.362   0.9518   48.167   1.3202   47.181   1.8568   49.174   1.8776   68.644   1.3525   70.080   1.3396 -1.435791 1.903616 
1 1 1    4   30   12 f   57.291   1.1749   32.891   1.3435   32.905   1.8415   32.876   1.9643   57.308   1.6067   57.275   1.7148 0.3266525E-01 2.349884 
1 1 1    4   30   13 o   42.279   1.2539   17.918   1.0603   17.900   1.4987   17.936   1.5003   42.258   1.7733   42.300   1.7734 -0.4286194E-01 2.507879 
1 1 1    4   30   14 o   77.801   0.9352   60.529   1.4523   59.326   1.9837   61.918   2.1319   76.972   1.2886   78.630   1.3557 -1.657631 1.870381 
1 1 1    4   30   15 o   18.462   2.5666   3.5628   0.9138   3.5245   1.3048   3.5996   1.2801   18.352   3.6846   18.571   3.5739 -0.2189636 5.133154 
1 1 1    4   30   16 o   55.575   0.9116   30.937   1.0129   31.855   1.4326   30.020   1.4324   56.400   1.2700   54.749   1.3082 1.650723 1.823254 
1 1 1    4   30   17 o   62.023   0.9189   38.528   1.1348   38.529   1.6866   38.527   1.5339   62.019   1.3597   62.026   1.2365 -0.7144928E-02 1.837887 
1 1 1    4   30   18 o   28.190   1.4160   7.9771   0.7943   6.9380   1.1044   9.0905   1.1432   26.283   2.1009   30.097   1.8991 -3.813965 2.832024 
1 1 1    4   30   19 o   59.101   0.8414   34.992   0.9942   35.782   1.3994   34.188   1.4126   59.775   1.1705   58.427   1.2089 1.348618 1.682712 
1 1 1    4   30   20 o   38.536   1.0875   15.037   0.8293   17.056   1.1524   12.868   1.1944   41.254   1.3967   35.818   1.6673 5.436440 2.175034 
1 1 1    4   30   21 o   36.143   1.0833   13.099   0.7830   13.146   1.0992   13.050   1.1155   36.210   1.5179   36.076   1.5461 0.1338272 2.166620 
1 1 1    4   30   22 o   36.565   1.0397   13.412   0.7598   12.863   1.0764   13.958   1.0727   35.816   1.5026   37.314   1.4374 -1.497990 2.079396 
1 1 1    4   30   23 f   71.116   0.7350   50.636   1.0450   50.949   1.5014   50.343   1.4554   71.328   1.0524   70.905   1.0263 0.4233322 1.469987 
1 1 1    4   30   24 o   65.748   0.7249   43.270   0.9528   43.977   1.3724   42.612   1.3237   66.265   1.0355   65.231   1.0147 1.034180 1.449767 
1 1 1    4   30   25 o   97.440   0.7167   95.080   1.3964   95.816   1.9989   94.379   1.9517   97.807   1.0219   97.073   1.0053 0.7336655 1.433442 
1 1 1    4   30   26 o   50.857   0.7632   25.889   0.7758   26.617   1.1218   25.222   1.0741   51.541   1.0882   50.173   1.0704 1.367298 1.526469 
1 1 1    4   30   27 o   36.304   0.9335   13.217   0.6776   13.116   0.9452   13.325   0.9719   36.162   1.3069   36.446   1.3333 -0.2848129 1.867018 
1 1 1    4   30   28 o   8.6104   2.3303   0.5032   0.5657   0.7126   0.8134   0.3070   0.7873   9.2392   3.3764   7.9817   3.2128 1.257424 4.660694 
1 1 1    4   30   29 o   71.976   0.6781   51.863   0.9726   52.424   1.4418   51.394   1.3176   72.327   0.9967   71.624   0.9198 0.7026520 1.356284 
1 1 1    4   30   30 o   65.957   0.6992   43.569   0.9218   42.415   1.2782   44.819   1.3306   65.049   0.9825   66.866   0.9950 -1.816689 1.398311 
1 1 1    4   30   31 o   40.175   0.8394   16.225   0.6735   16.991   0.9448   15.433   0.9604   41.146   1.1481   39.204   1.2249 1.941368 1.678806 
1 1 1    4   30   32 o   35.729   0.8568   12.822   0.6117   12.836   0.8466   12.807   0.8847   35.753   1.1839   35.705   1.2389 0.4773331E-01 1.713683 
1 1 1    4   30   33 o   7.1994   2.0468   0.2321   0.4560   0.4370   0.6679   0.0532   0.6241   7.8468   3.0158   6.5519   2.7682 1.294924 4.093615 
1 1 1    4   30   34 o   31.803   0.7700   10.147   0.4890   10.364   0.7156   9.9569   0.6697   32.119   1.1139   31.488   1.0634 0.6310062 1.540023 
1 1 1    4   30   35 o   29.853   0.7564   8.9542   0.4515   9.1341   0.6469   8.7832   0.6305   30.145   1.0729   29.561   1.0665 0.5838985 1.512781 
1 1 1    4   30   36 o   8.6061   1.9390   0.7532   0.3843   0.5384   0.5562   0.9496   0.5318   7.7669   2.7964   9.4453   2.6866 -1.678446 3.877909 
1 1 1    4   30   37 o   17.048   1.0899   2.9254   0.3697   3.1413   0.5578   2.7562   0.4938   17.599   1.5848   16.497   1.4966 1.101454 2.179757 
1 1 1    4   30   38 o   51.860   0.5023   26.988   0.5208   26.879   0.7467   27.091   0.7266   51.755   0.7214   51.964   0.6992 -0.2091064 1.004618 
1 1 1    4   30   39 o   15.072   1.1852   2.4838   0.3315   1.7100   0.5192   3.0160   0.4306   12.879   2.0158   17.265   1.2471 -4.385434 2.370399 
1 1 1    4   30   40 o   12.446   1.2732   1.5921   0.3114   1.5915   0.4873   1.5925   0.4049   12.413   1.9629   12.480   1.6221 -0.6714344E-01 2.546427 
1 1 1    4   30   41 o   5.3591   1.5620   0.1108   0.2721   0.0271   0.3970   0.1849   0.3738   5.1434   2.1919   5.5747   2.2260 -0.4313040 3.124014 
1 1 1    4   30   42 f   31.741   0.5832   10.178   0.3672   10.344   0.4912   9.9683   0.5528   32.051   0.7663   31.431   0.8794 0.6208439 1.166458 
1 1 1    4   30   43 o   7.4952   1.5174   0.6168   0.2404   0.5296   0.3543   0.6911   0.3273   7.0484   2.2396   7.9420   2.0479 -0.8935595 3.034755 
1 1 1    4   30   44 o   10.403   1.1613   1.1260   0.2328   1.4195   0.3494   0.8917   0.3122   11.718   1.4910   9.0888   1.7808 2.629044 2.322528 
1 1 1    4   30   45 o   19.987   0.5860   4.0326   0.2337   4.1950   0.3452   3.8953   0.3175   20.352   0.8480   19.623   0.8090 0.7295132 1.172045 
1 1 1    4   30   46 o   6.0673   1.4379   0.3872   0.2055   0.3698   0.3004   0.4026   0.2818   5.9944   2.0651   6.1402   2.0014 -0.1457310 2.875783 
1 1 1    4   30   47 o   31.835   0.3712   10.206   0.2358   10.162   0.3454   10.245   0.3226   31.763   0.5437   31.908   0.5055 -0.1449356 0.7423944 
1 1 1    4   30   48 o   15.753   0.5993   2.5240   0.1865   2.6106   0.2890   2.4621   0.2442   15.960   0.9055   15.546   0.7853 0.4137373 1.198617 
1 1 1    4   30   49 o   10.805   0.7599   1.2215   0.1613   1.1766   0.2498   1.2536   0.2113   10.591   1.1791   11.019   0.9589 -0.4283085 1.519817 
1 1 1    4   30   50 o   5.3759   1.1480   0.3376   0.1412   0.1918   0.2252   0.4319   0.1812   4.5734   1.7530   6.1783   1.4828 -1.604901 2.296064 
1 1 1    4   30   51 o   15.206   0.3980   2.3616   0.1199   2.2399   0.1796   2.4594   0.1610   14.832   0.6054   15.579   0.5167 -0.7474756 0.7959216 
1 1 1    4   30   52 o   3.1479   0.9633   0.0105   0.1121  -0.0186   0.1625   0.0368   0.1548   3.0490   1.3488   3.2468   1.3755 -0.1978123 1.926501 
1 1 1    4   30   53 o   10.030   0.5353   1.0294   0.1067   0.9033   0.1417   1.1942   0.1620   9.3301   0.7594   10.730   0.7548 -1.399855 1.070692 
1 1 1    4   30   54 o   4.0250   0.9983   0.1777   0.1029   0.1071   0.1513   0.2383   0.1403   3.5553   1.4173   4.4947   1.4062 -0.9394240 1.996574 
1 1 1    4   30   55 o   3.9344   0.9033   0.1754   0.0885   0.2660   0.1221   0.0753   0.1284   4.7120   1.2677   3.1568   1.2870 1.555140 1.806528 
1 1 1    4   30   56 o   7.7680   0.5137   0.6397   0.0793   0.6206   0.1060   0.6640   0.1196   7.6579   0.6923   7.8780   0.7591 -0.2201080 1.027405 
1 1 1    4   30   57 o   3.1096   0.8763   0.0846   0.0800   0.0624   0.1014   0.1210   0.1301   2.8243   1.1463   3.3949   1.3257 -0.5706742 1.752628 
1 1 1    4   30   58 o   11.467   0.3779   1.3600   0.0866   1.3956   0.1262   1.3283   0.1190   11.601   0.5438   11.332   0.5249 0.2693853 0.7557617 
1 1 1    4   30   59 o   3.7958   0.7330   0.1636   0.0594   0.1045   0.0798   0.2369   0.0888   3.0739   1.0637   4.5178   1.0089 -1.443910 1.466085 
1 1 1    4   30   60 o   2.2260   0.6961  -0.0086   0.0608   0.0139   0.0911  -0.0268   0.0817   2.4030   1.0377   2.0490   0.9282 0.3539634 1.392235 
1 1 1    4   30   61 o   2.7081   0.7162   0.0713   0.0523   0.0659   0.0775   0.0759   0.0710   2.6791   1.0278   2.7371   0.9977 -0.5802512E-01 1.432410 
1 1 1    4   30   62 o   2.8207   0.7485   0.0747   0.0581   0.1075   0.0851   0.0459   0.0796   3.1197   1.0966   2.5217   1.0190 0.5980406 1.496953 
1 1 1    4   30   63 o   5.1293   0.4426   0.2652   0.0444   0.3300   0.0728   0.2269   0.0560   5.5992   0.6501   4.6595   0.6008 0.9396658 0.8852485 
1 1 1    4   30   64 o   2.0541   0.6249   0.0035   0.0460   0.0248   0.0716  -0.0115   0.0600   2.2696   0.9471   1.8387   0.8156 0.4308929 1.249885 
1 1 1    4   30   65 o   2.5646   0.6884   0.0604   0.0488   0.0548   0.0686   0.0661   0.0694   2.5040   0.9655   2.6252   0.9816 -0.1212153 1.376854 
1 1 1    4   31    0 o  107.462   0.8622  115.592   2.6199  115.592   2.6199  115.592   2.6199  107.462   1.2194  107.462   1.2194 0.000000 0.000000 
1 1 1    4   31    1 o   55.574   0.9814   30.899   1.0901   30.050   1.5098   31.823   1.5757   54.778   1.3781   56.369   1.3977 -1.591072 1.962811 
1 1 1    4   31    2 o   50.550   1.1400   25.642   1.1379   25.848   1.4982   25.362   1.7495   50.799   1.4746   50.302   1.7390 0.4969521 2.280043 
1 1 1    4   31    3 o  100.293   0.8788  100.699   1.7627   99.808   2.4780  101.612   2.5078   99.844   1.2409  100.742   1.2447 -0.8979645 1.757593 
1 1 1    4   31    4 o   73.253   0.9457   53.735   1.3846   53.761   1.9932   53.712   1.9249   73.268   1.3602   73.239   1.3142 0.2997589E-01 1.891322 
1 1 1    4   31    5 o  135.514   1.0963  184.009   2.9539  184.149   3.9691  183.835   4.4225  135.586   1.4637  135.442   1.6326 0.1437683 2.192679 
1 1 1    4   31    6 o   42.478   1.2182   18.093   1.0345   18.394   1.4507   17.782   1.4757   42.839   1.6932   42.116   1.7520 0.7223358 2.436439 
1 1 1    4   31    7 o   77.741   0.9259   60.517   1.4395   61.839   2.0460   59.220   2.0257   78.583   1.3018   76.899   1.3171 1.683548 1.851883 
1 1 1    4   31    8 o   25.309   1.8656   6.4310   0.9433   6.7201   1.3729   6.1723   1.2983   25.846   2.6560   24.772   2.6205 1.073889 3.731169 
1 1 1    4   31    9 f   19.445   2.3725   3.8761   0.9034   3.8712   1.3004   3.8807   1.2560   19.279   3.5017   19.612   3.2021 -0.3333321 4.745041 
1 1 1    4   31   10 o   44.938   1.1157   20.203   1.0017   21.440   1.4495   19.072   1.3859   46.253   1.5669   43.622   1.5885 2.630512 2.231305 
1 1 1    4   31   11 o   61.877   0.8781   38.279   1.0850   39.427   1.5877   37.274   1.4863   62.745   1.2652   61.010   1.2180 1.734428 1.756268 
1 1 1    4   31   12 o   49.702   0.9138   24.746   0.9078   24.638   1.3060   24.847   1.2628   49.595   1.3167   49.809   1.2676 -0.2132607 1.827684 
1 1 1    4   31   13 o  126.684   0.8351  160.687   2.1152  161.721   3.0337  159.709   2.9508  127.079   1.1936  126.290   1.1683 0.7892685 1.670188 
1 1 1    4   31   14 o   17.195   2.1825   3.0281   0.7351   3.2295   1.0624   2.8431   1.0182   17.889   2.9694   16.502   3.1993 1.386854 4.364997 
1 1 1    4   31   15 o   89.820   0.7516   80.780   1.3501   80.359   1.9200   81.191   1.8989   89.587   1.0716   90.052   1.0543 -0.4647217 1.503290 
1 1 1    4   31   16 o   68.223   0.7746   46.568   1.0546   47.159   1.5480   46.057   1.4406   68.623   1.1279   67.822   1.0620 0.8008347 1.549199 
1 1 1    4   31   17 o   82.035   0.7743   67.497   1.2616   66.472   1.8916   68.319   1.6933   81.466   1.1610   82.605   1.0249 -1.138603 1.548670 
1 1 1    4   31   18 o   14.992   2.3436   2.3629   0.6856   2.6855   0.9822   2.0565   0.9574   16.019   3.1786   13.965   3.4447 2.053950 4.687161 
1 1 1    4   31   19 o   64.722   0.7419   41.944   0.9601   42.134   1.3750   41.764   1.3411   64.864   1.0599   64.581   1.0383 0.2830276 1.483760 
1 1 1    4   31   20 o   50.202   0.8116   25.243   0.8143   25.360   1.1764   25.136   1.1282   50.311   1.1691   50.092   1.1261 0.2190132 1.623264 
1 1 1    4   31   21 o   18.785   1.7061   3.5521   0.6397   3.8799   0.9263   3.2532   0.8845   19.615   2.3612   17.955   2.4632 1.660549 3.412141 
1 1 1    4   31   22 o   36.126   0.9450   13.108   0.6817   12.538   0.9767   13.650   0.9520   35.355   1.3813   36.896   1.2901 -1.541451 1.890073 
1 1 1    4   31   23 o   28.627   1.1293   8.2348   0.6458   8.1301   0.9324   8.3314   0.8954   28.448   1.6388   28.805   1.5543 -0.3567142 2.258585 
1 1 1    4   31   24 o   58.730   0.6948   34.516   0.8154   35.380   1.1824   33.733   1.1260   59.429   0.9948   58.031   0.9702 1.397644 1.389593 
1 1 1    4   31   25 o   79.245   0.6632   62.907   1.0507   62.836   1.5066   62.974   1.4661   79.199   0.9511   79.290   0.9245 -0.9055328E-01 1.326422 
1 1 1    4   31   26 o   88.331   0.6607   78.175   1.1669   78.081   1.6693   78.264   1.6318   88.277   0.9455   88.385   0.9231 -0.1077423 1.321393 
1 1 1    4   31   27 o   46.421   0.7338   21.603   0.6813   21.291   0.9563   21.924   0.9708   46.081   1.0376   46.762   1.0380 -0.6806450 1.467678 
1 1 1    4   31   28 o   13.118   1.9855   1.8241   0.5173   1.2846   0.7389   2.3430   0.7246   11.047   3.1749   15.189   2.3852 -4.141964 3.971059 
1 1 1    4   31   29 f   22.002   1.1345   4.8733   0.4987   4.9617   0.7252   4.7940   0.6868   22.188   1.6341   21.816   1.5741 0.3722172 2.268976 
1 1 1    4   31   30 o   53.794   0.6089   29.011   0.6548   27.981   0.9242   30.049   0.9279   52.834   0.8746   54.755   0.8473 -1.921288 1.217755 
1 1 1    4   31   31 o   53.126   0.5973   28.312   0.6343   27.548   0.9049   29.049   0.8893   52.418   0.8632   53.833   0.8259 -1.415421 1.194690 
1 1 1    4   31   32 o   10.588   1.9604   1.1952   0.4200   1.2870   0.6112   1.1131   0.5781   10.960   2.7821   10.216   2.7628 0.7445755 3.920893 
1 1 1    4   31   33 o   11.177   2.0287   1.3449   0.4579   1.1753   0.6426   1.5199   0.6526   10.472   2.9454   11.883   2.7904 -1.410914 4.057338 
1 1 1    4   31   34 o   33.895   0.7148   11.558   0.4842   11.802   0.6765   11.301   0.6934   34.267   0.9871   33.523   1.0343 0.7447205 1.429687 
1 1 1    4   31   35 o   29.392   0.7590   8.6913   0.4459   8.4910   0.6189   8.9075   0.6431   29.041   1.0655   29.742   1.0812 -0.7007656 1.517951 
1 1 1    4   31   36 o   41.295   0.5439   17.126   0.4490   17.260   0.6281   16.986   0.6421   41.463   0.7575   41.128   0.7806 0.3348923 1.087731 
1 1 1    4   31   37 o   22.732   0.7393   5.2139   0.3359   5.1204   0.4799   5.3038   0.4705   22.529   1.0650   22.936   1.0256 -0.4072075 1.478549 
1 1 1    4   31   38 o   29.540   0.6013   8.6678   0.3482   9.3344   0.5589   8.2450   0.4451   30.441   0.9180   28.639   0.7770 1.801838 1.202692 
1 1 1    4   31   39 o   26.795   0.5641   7.2330   0.3008   7.1417   0.4466   7.3088   0.4071   26.631   0.8384   26.958   0.7550 -0.3272991 1.128244 
1 1 1    4   31   40 f   5.2387   1.5051   0.1312   0.2477   0.2154   0.3605   0.0559   0.3410   5.6005   2.2018   4.8768   2.0525 0.7237415 3.010137 
1 1 1    4   31   41 o   16.665   0.9369   2.8419   0.3119   3.0260   0.4464   2.6662   0.4361   17.200   1.2977   16.130   1.3518 1.070227 1.873870 
1 1 1    4   31   42 o   16.394   0.6967   2.7200   0.2281   2.9326   0.3315   2.5289   0.3143   17.003   0.9749   15.785   0.9955 1.218416 1.393375 
1 1 1    4   31   43 o   14.853   0.6956   2.2427   0.2064   2.2611   0.2990   2.2260   0.2854   14.906   1.0029   14.799   0.9643 0.1063948 1.391282 
1 1 1    4   31   44 o   9.0245   1.2112   0.8647   0.2135   0.7413   0.2861   1.0197   0.3207   8.2077   1.7925   9.8413   1.6295 -1.633583 2.422474 
1 1 1    4   31   45 o   11.478   0.8350   1.3467   0.1881   1.4346   0.2998   1.2896   0.2415   11.753   1.2756   11.203   1.0779 0.5501013 1.670017 
1 1 1    4   31   46 o   4.0706   1.2203  -0.0070   0.1749   0.1830   0.2757  -0.1348   0.2262   4.8610   1.9211   3.2802   1.5053 1.580795 2.440591 
1 1 1    4   31   47 o   13.267   0.6387   1.8175   0.1685   1.6990   0.2462   1.9220   0.2312   12.835   0.9592   13.699   0.8437 -0.8635626 1.277443 
1 1 1    4   31   48 o   4.2337   1.1497   0.1316   0.1461  -0.0116   0.2130   0.2587   0.2007   3.5564   1.5610   4.9109   1.6883 -1.354479 2.299406 
1 1 1    4   31   49 o   5.4661   1.1342   0.3406   0.1328   0.4121   0.1955   0.2792   0.1811   5.9560   1.6047   4.9762   1.6032 0.9797435 2.268360 
1 1 1    4   31   50 o   5.0754   1.0786   0.2971   0.1235   0.1926   0.1784   0.3930   0.1710   4.3242   1.5814   5.8266   1.4674 -1.502398 2.157270 
1 1 1    4   31   51 o   9.9492   0.5548   1.0273   0.1103   0.9845   0.1541   1.0722   0.1580   9.7338   0.7918   10.165   0.7774 -0.4307947 1.109659 
1 1 1    4   31   52 o   3.3858   0.9701   0.0772   0.1032   0.0353   0.1420   0.1241   0.1503   3.0927   1.3142   3.6788   1.4272 -0.5861425 1.940106 
1 1 1    4   31   53 o   12.332   0.3946   1.5521   0.0957   1.5067   0.1236   1.6200   0.1511   12.136   0.5091   12.527   0.6031 -0.3910189 0.7892204 
1 1 1    4   31   54 o   7.4371   0.5637   0.5924   0.0837   0.6066   0.1162   0.5771   0.1207   7.5461   0.7698   7.3282   0.8238 0.2179165 1.127498 
1 1 1    4   31   55 o   4.7733   0.8112   0.2734   0.0766   0.2538   0.1070   0.2939   0.1097   4.5819   1.1644   4.9648   1.1299 -0.3829012 1.622472 
1 1 1    4   31   56 o   3.3515   0.8485   0.1253   0.0727   0.1003   0.1011   0.1521   0.1045   3.1185   1.1806   3.5846   1.2190 -0.4661117 1.696955 
1 1 1    4   31   57 o   3.3490   0.8042   0.1287   0.0645   0.1155   0.0903   0.1424   0.0922   3.2130   1.1300   3.4850   1.1445 -0.2719753 1.608335 
1 1 1    4   31   58 o   2.3805   0.7206   0.0180   0.0611   0.0247   0.0831   0.0101   0.0902   2.3924   1.0104   2.3685   1.0276 0.2388310E-01 1.441150 
1 1 1    4   31   59 f   4.1060   0.6804   0.2011   0.0581   0.1186   0.0875   0.2662   0.0777   3.2387   1.1144   4.9734   0.7809 -1.734785 1.360773 
1 1 1    4   31   60 o   3.9414   0.5854   0.1681   0.0463   0.0931   0.0619   0.2639   0.0699   2.8964   0.9377   4.9864   0.7011 -2.090008 1.170784 
1 1 1    4   31   61 o   2.8687   0.7382   0.0840   0.0542   0.0949   0.0848   0.0764   0.0705   2.9975   1.0908   2.7399   0.9949 0.2575514 1.476342 
1 1 1    4   31   62 o   2.2017   0.6458  -0.0117   0.0539  -0.1062   0.0774   0.0774   0.0751   1.6268   0.7859   2.7767   1.0250 -1.149957 1.291621 
1 1 1    4   31   63 o   5.3481   0.2497   0.2863   0.0247   0.2796   0.0296   0.3016   0.0448   5.2620   0.2814   5.4342   0.4126 -0.1721950 0.4993950 
1 1 1    4   31   64 o   2.4544   0.6818   0.0490   0.0486   0.0529   0.0633   0.0435   0.0760   2.4409   0.9313   2.4680   0.9961 -0.2706170E-01 1.363626 
1 1 1    4   32    0 o   14.698   3.4450   2.7882   1.2696   2.7882   1.2696   2.7882   1.2696   14.698   4.8719   14.698   4.8719 0.000000 0.000000 
1 1 1    4   32    1 o   19.703   2.5377   4.0645   0.9625   4.4467   1.2878   3.5809   1.4488   20.987   3.0680   18.418   4.0431 2.569096 5.075378 
1 1 1    4   32    2 o   23.779   1.8356   5.7133   0.8568   4.3665   1.1842   7.1930   1.2412   20.811   2.8450   26.747   2.3202 -5.935760 3.671212 
1 1 1    4   32    3 o   70.111   0.9202   49.153   1.2812   48.516   1.7082   49.971   1.9372   69.600   1.2271   70.623   1.3715 -1.022423 1.840373 
1 1 1    4   32    4 o   46.749   1.0868   21.937   1.0147   22.733   1.4161   21.098   1.4546   47.624   1.4868   45.873   1.5855 1.750797 2.173532 
1 1 1    4   32    5 o   55.855   0.9353   31.256   1.0447   31.755   1.4783   30.759   1.4766   56.301   1.3129   55.409   1.3325 0.8920784 1.870609 
1 1 1    4   32    6 o   26.809   1.5317   7.2383   0.8195   6.8219   1.1727   7.6358   1.1457   26.049   2.2510   27.570   2.0778 -1.521000 3.063325 
1 1 1    4   32    7 f   55.850   0.8855   31.250   0.9884   29.796   1.3919   32.728   1.4039   54.538   1.2761   57.162   1.2280 -2.623856 1.771000 
1 1 1    4   32    8 f   47.488   0.8955   22.579   0.8500   21.495   1.1884   23.715   1.2163   46.321   1.2828   48.656   1.2499 -2.334782 1.790976 
1 1 1    4   32    9 o   8.9905   2.4945   0.3494   0.6917   0.9359   0.9684  -0.2613   0.9882   10.362   3.6942   7.6188   3.3532 2.743339 4.989097 
1 1 1    4   32   10 o   41.130   0.9903   16.998   0.8124   17.842   1.1285   16.090   1.1706   42.197   1.3371   40.063   1.4610 2.133919 1.980513 
1 1 1    4   32   11 o   59.962   0.7778   36.005   0.9327   35.716   1.3161   36.296   1.3221   59.720   1.1019   60.204   1.0980 -0.4839821 1.555549 
1 1 1    4   32   12 o   19.127   1.8331   3.7016   0.6969   4.1844   0.9876   3.2227   0.9835   20.384   2.4225   17.871   2.7517 2.513350 3.666125 
1 1 1    4   32   13 f  101.686   0.7241  103.537   1.4727  103.346   2.0840  103.727   2.0814  101.593   1.0257  101.780   1.0225 -0.1874313 1.448299 
1 1 1    4   32   14 o   45.851   0.8656   21.065   0.7938   21.160   1.1189   20.968   1.1263   45.956   1.2174   45.745   1.2310 0.2103310 1.731300 
1 1 1    4   32   15 o   93.672   0.7002   87.856   1.3118   88.696   1.8651   87.033   1.8453   94.115   0.9909   93.228   0.9897 0.8865891 1.400458 
1 1 1    4   32   16 o   61.306   0.8624   37.606   1.0471   38.097   1.6013   37.238   1.3840   61.646   1.2988   60.965   1.1350 0.6809998 1.724844 
1 1 1    4   32   17 o   44.657   0.8247   19.978   0.7364   20.598   1.0520   19.381   1.0311   45.338   1.1602   43.977   1.1723 1.360821 1.649345 
1 1 1    4   32   18 o   22.394   1.4290   5.1027   0.6279   6.2779   0.8927   3.9517   0.8834   24.990   1.7860   19.798   2.2311 5.192362 2.857904 
1 1 1    4   32   19 f   22.973   1.3361   5.3061   0.6136   5.1022   0.8561   5.5215   0.8800   22.518   1.9008   23.427   1.8782 -0.9087029 2.672212 
1 1 1    4   32   20 o   70.645   0.6514   49.979   0.9203   49.467   1.2944   50.502   1.3088   70.280   0.9209   71.011   0.9216 -0.7307968 1.302821 
1 1 1    4   32   21 o   12.586   2.2277   1.6766   0.5600   1.7170   0.7970   1.6372   0.7869   12.734   3.1442   12.438   3.1567 0.2952728 4.455425 
1 1 1    4   32   22 o   47.767   0.7176   22.862   0.6854   23.304   0.9761   22.432   0.9627   48.223   1.0121   47.311   1.0175 0.9114532 1.435105 
1 1 1    4   32   23 o   34.694   0.8525   12.073   0.5913   12.243   0.8491   11.912   0.8240   34.931   1.2154   34.457   1.1956 0.4737854 1.704920 
1 1 1    4   32   24 o   12.514   2.1043   1.6679   0.5196   1.5383   0.7436   1.7916   0.7262   12.029   3.0782   13.000   2.8699 -0.9715691 4.208519 
1 1 1    4   32   25 o   19.603   1.3179   3.8830   0.5162   4.0453   0.7268   3.7178   0.7334   20.021   1.8150   19.184   1.9114 0.8369408 2.635875 
1 1 1    4   32   26 o   54.547   0.6156   29.820   0.6715   29.879   0.9586   29.762   0.9408   54.600   0.8779   54.494   0.8632 0.1052170 1.231213 
1 1 1    4   32   27 o   29.985   0.8585   9.0147   0.5142   8.4215   0.7108   9.6658   0.7447   28.951   1.2276   31.020   1.2003 -2.068506 1.716946 
1 1 1    4   32   28 o   18.346   1.2222   3.3993   0.4483   3.5304   0.6408   3.2737   0.6274   18.694   1.7139   17.999   1.7428 0.6954994 2.444326 
1 1 1    4   32   29 o   20.477   1.0544   4.2270   0.4315   4.4516   0.6198   4.0158   0.6011   21.006   1.4754   19.948   1.5067 1.058298 2.108772 
1 1 1    4   32   30 o   15.760   1.2823   2.5268   0.4034   2.4004   0.5789   2.6461   0.5624   15.367   1.8835   16.153   1.7407 -0.7864504 2.564648 
1 1 1    4   32   31 o   7.2835   1.9303   0.4257   0.3792   0.4417   0.5529   0.4115   0.5211   7.3965   2.7703   7.1705   2.6887 0.2260242 3.860537 
1 1 1    4   32   32 o   7.4272   1.8835   0.4972   0.3563   0.4869   0.5145   0.5066   0.4939   7.4212   2.6879   7.4331   2.6393 -0.1186180E-01 3.767052 
1 1 1    4   32   33 o   30.093   0.6462   9.1309   0.3875   8.2962   0.5505   9.9509   0.5456   28.718   0.9584   31.468   0.8669 -2.750782 1.292331 
1 1 1    4   32   34 o   5.4435   1.6467   0.0100   0.3184   0.0434   0.4656  -0.0193   0.4364   5.6197   2.3835   5.2672   2.2726 0.3524938 3.293304 
1 1 1    4   32   35 o   18.371   0.8691   3.4192   0.3189   3.3551   0.4602   3.4783   0.4423   18.198   1.2645   18.543   1.1926 -0.3443642 1.738160 
1 1 1    4   32   36 o   14.819   1.0456   2.2176   0.3080   2.4387   0.4685   2.0492   0.4087   15.456   1.5155   14.182   1.4410 1.274211 2.091166 
1 1 1    4   32   37 o   13.411   1.1757   1.8438   0.3140   1.6197   0.4316   2.0958   0.4576   12.534   1.7217   14.287   1.6016 -1.752649 2.351408 
1 1 1    4   32   38 o   11.645   1.3398   1.4506   0.2991   1.1538   0.4238   1.7453   0.4223   10.289   2.1313   13.002   1.6240 -2.712761 2.679515 
1 1 1    4   32   39 o   7.3296   1.6702   0.5664   0.2909   0.7713   0.3976   0.3305   0.4267   8.3407   2.3072   6.3185   2.4156 2.022212 3.340370 
1 1 1    4   32   40 o   10.640   1.2666   1.1810   0.2615   0.9980   0.3452   1.4275   0.4005   9.5946   1.8656   11.686   1.7137 -2.091785 2.533215 
1 1 1    4   32   41 o   14.944   0.8101   2.2904   0.2415   2.1961   0.3498   2.3762   0.3338   14.635   1.1950   15.254   1.0940 -0.6187563 1.620135 
1 1 1    4   32   42 o   22.238   0.5057   5.0468   0.2220   4.6126   0.3332   5.3931   0.2976   21.347   0.7804   23.128   0.6434 -1.780230 1.011427 
1 1 1    4   32   43 o   17.643   0.5691   3.1724   0.1972   3.0934   0.3075   3.2276   0.2569   17.429   0.8820   17.857   0.7194 -0.4279766 1.138227 
1 1 1    4   32   44 o   8.3191   1.0151   0.7384   0.1651   0.8148   0.2438   0.6738   0.2242   8.7840   1.3880   7.8543   1.4816 0.9296894 2.030179 
1 1 1    4   32   45 o   11.809   0.6752   1.4388   0.1588   1.4151   0.2342   1.4590   0.2161   11.701   1.0006   11.916   0.9068 -0.2146559 1.350383 
1 1 1    4   32   46 o   6.6118   1.0861   0.4933   0.1408   0.5033   0.2054   0.4844   0.1934   6.6628   1.5661   6.5608   1.5052 0.1019378 2.172169 
1 1 1    4   32   47 o   9.0289   0.7246   0.8729   0.1276   0.7329   0.1918   0.9841   0.1709   8.3092   1.1539   9.7486   0.8766 -1.439402 1.449107 
1 1 1    4   32   48 o   8.0460   0.7396   0.6866   0.1185   0.6651   0.1738   0.7052   0.1620   7.9049   1.0996   8.1870   0.9894 -0.2820477 1.479154 
1 1 1    4   32   49 o   12.442   0.4424   1.5872   0.1094   1.5618   0.1631   1.6080   0.1476   12.335   0.6611   12.550   0.5881 -0.2149277 0.8848490 
1 1 1    4   32   50 o   3.5370   0.9857   0.1049   0.1024   0.1101   0.1471   0.1000   0.1426   3.5824   1.4070   3.4915   1.3809 0.9089684E-01 1.971469 
1 1 1    4   32   51 o   7.9910   0.6103   0.6762   0.0973   0.7048   0.1432   0.6517   0.1327   8.1386   0.8796   7.8435   0.8462 0.2950616 1.220567 
1 1 1    4   32   52 o   9.3787   0.5192   0.9144   0.0967   0.8126   0.1276   1.0514   0.1480   8.7803   0.7269   9.9771   0.7417 -1.196786 1.038484 
1 1 1    4   32   53 o   3.8496   0.9487   0.1785   0.0920   0.2338   0.1300   0.1231   0.1302   4.2902   1.3562   3.4091   1.3271 0.8810482 1.897497 
1 1 1    4   32   54 o   2.7845   0.8452   0.0072   0.0888  -0.0805   0.1217   0.1069   0.1298   2.2702   1.0640   3.2987   1.3136 -1.028519 1.690427 
1 1 1    4   32   55 o   2.6395   0.7909   0.0334   0.0723   0.0214   0.0995   0.0468   0.1053   2.5325   1.0887   2.7465   1.1474 -0.2140045 1.581712 
1 1 1    4   32   56 o   3.4941   0.8155   0.1441   0.0677   0.1731   0.0899   0.1063   0.1028   3.8121   1.1114   3.1761   1.1937 0.6359885 1.630990 
1 1 1    4   32   57 o   4.9964   0.5570   0.2734   0.0538   0.2872   0.0725   0.2567   0.0802   5.2036   0.6967   4.7892   0.8691 0.4144149 1.113930 
1 1 1    4   32   58 o   4.0445   0.6211   0.1867   0.0487   0.2029   0.0656   0.1670   0.0725   4.2833   0.7958   3.8057   0.9539 0.4775710 1.242252 
1 1 1    4   32   59 o   2.8440   0.6966   0.0852   0.0496   0.1131   0.0694   0.0563   0.0708   3.1514   0.9901   2.5365   0.9802 0.6148710 1.393186 
1 1 1    4   32   60 o   2.2138   0.6742   0.0086   0.0535   0.0228   0.0823  -0.0019   0.0705   2.3709   1.0038   2.0567   0.9004 0.3142269 1.348461 
1 1 1    4   32   61 o   2.6379   0.6899   0.0680   0.0487   0.0476   0.0748   0.0830   0.0642   2.4940   0.9960   2.7818   0.9550 -0.2878082 1.379850 
1 1 1    4   32   62 o   2.4069   0.6585   0.0491   0.0453   0.0272   0.0736   0.0624   0.0575   2.3115   0.9622   2.5023   0.8993 -0.1907763 1.317069 
1 1 1    4   33    0 o   34.479   1.6601   12.093   1.6037   12.093   1.6037   12.093   1.6037   34.479   2.3478   34.479   2.3478 0.000000 0.000000 
1 1 1    4   33    1 o   18.923   2.3639   3.7251   0.8674   3.2320   1.2495   4.1835   1.2049   17.505   3.6850   20.341   2.9619 -2.835548 4.727823 
1 1 1    4   33    2 o   42.083   1.1128   17.719   0.9347   18.469   1.3756   17.077   1.2740   42.905   1.6031   41.261   1.5438 1.644131 2.225548 
1 1 1    4   33    3 o   45.206   1.0224   20.427   0.9226   19.508   1.2579   21.497   1.3572   44.111   1.4259   46.301   1.4656 -2.190216 2.044775 
1 1 1    4   33    4 o   16.120   2.5373   2.7942   0.8092   3.3346   1.0672   2.0633   1.2412   18.159   2.9385   14.082   4.1372 4.076797 5.074583 
1 1 1    4   33    5 o   92.428   0.7533   85.563   1.3924   84.837   1.9743   86.281   1.9640   92.037   1.0726   92.819   1.0580 -0.7820663 1.506559 
1 1 1    4   33    6 o   58.996   0.7975   34.861   0.9406   34.700   1.3108   35.032   1.3504   58.857   1.1136   59.136   1.1418 -0.2788658 1.594906 
1 1 1    4   33    7 o   82.861   0.7326   68.764   1.2138   68.916   1.7018   68.608   1.7319   82.955   1.0257   82.767   1.0462 0.1881256 1.465160 
1 1 1    4   33    8 o   18.463   1.9675   3.4995   0.6962   2.6903   0.9584   4.4034   1.0130   16.031   3.0999   20.896   2.4238 -4.865198 3.934988 
1 1 1    4   33    9 o   15.780   2.2147   2.5838   0.6845   2.0270   0.9542   3.1741   0.9825   13.845   3.4538   17.715   2.7731 -3.870294 4.429314 
1 1 1    4   33   10 o   40.384   0.9367   16.355   0.7561   16.412   1.0523   16.294   1.0870   40.459   1.3005   40.310   1.3483 0.1494637 1.873307 
1 1 1    4   33   11 f   29.807   1.1328   8.9231   0.6752   8.7548   0.9583   9.0891   0.9514   29.526   1.6227   30.088   1.5810 -0.5615311 2.265581 
1 1 1    4   33   12 o   44.015   0.8309   19.416   0.7313   19.071   1.0303   19.766   1.0383   43.621   1.1810   44.409   1.1690 -0.7882843 1.661706 
1 1 1    4   33   13 o   23.685   1.3302   5.6421   0.6300   5.7722   0.8980   5.5160   0.8841   23.954   1.8744   23.416   1.8879 0.5386753 2.660402 
1 1 1    4   33   14 o   26.639   1.1800   7.1305   0.6286   7.1287   0.8914   7.1323   0.8867   26.635   1.6734   26.642   1.6640 -0.7455826E-02 2.359928 
1 1 1    4   33   15 o   31.328   1.0225   9.8516   0.6405   10.066   0.9073   9.6384   0.9044   31.669   1.4324   30.986   1.4594 0.6822739 2.044903 
1 1 1    4   33   16 o   23.602   1.2858   5.5907   0.6059   6.0747   0.8802   5.1548   0.8353   24.572   1.7910   22.631   1.8454 1.941135 2.571608 
1 1 1    4   33   17 f   19.081   1.5013   3.6860   0.5695   3.2139   0.8027   4.1647   0.8082   17.836   2.2502   20.326   1.9882 -2.490213 3.002679 
1 1 1    4   33   18 o   29.373   0.9974   8.6658   0.5859   8.6301   0.8295   8.7013   0.8278   29.313   1.4149   29.434   1.4062 -0.1215286 1.994819 
1 1 1    4   33   19 o   43.045   0.7602   18.554   0.6535   18.132   0.8958   19.034   0.9555   42.526   1.0532   43.565   1.0966 -1.039593 1.520464 
1 1 1    4   33   20 o   21.404   1.2831   4.6255   0.5485   4.8754   0.7731   4.3720   0.7785   21.993   1.7576   20.815   1.8699 1.177174 2.566253 
1 1 1    4   33   21 o   22.956   1.1441   5.3094   0.5241   4.8621   0.7345   5.7736   0.7482   21.965   1.6719   23.947   1.5621 -1.982164 2.288119 
1 1 1    4   33   22 o   12.716   1.9858   1.7208   0.4917   1.6077   0.7073   1.8265   0.6840   12.287   2.9177   13.146   2.6945 -0.8585253 3.971568 
1 1 1    4   33   23 o   13.297   1.8678   1.8658   0.4792   2.0265   0.6862   1.7128   0.6694   13.885   2.5677   12.709   2.7133 1.175607 3.735679 
1 1 1    4   33   24 o   30.886   0.8209   9.5905   0.5064   9.0573   0.7175   10.120   0.7149   30.025   1.1948   31.746   1.1260 -1.720644 1.641782 
1 1 1    4   33   25 o   17.277   1.3127   3.0328   0.4520   2.8471   0.6533   3.2032   0.6260   16.757   1.9494   17.797   1.7587 -1.039877 2.625499 
1 1 1    4   33   26 o   30.810   0.7614   9.5466   0.4688   9.2333   0.6688   9.8491   0.6572   30.309   1.1033   31.311   1.0495 -1.002096 1.522757 
1 1 1    4   33   27 o   11.532   1.8309   1.4242   0.4141   1.1592   0.5798   1.7000   0.5916   10.395   2.7469   12.669   2.4215 -2.273647 3.661843 
1 1 1    4   33   28 o   6.4580   1.8468   0.1509   0.3801   0.4181   0.5486  -0.0958   0.5272   7.2947   2.7536   5.6213   2.4617 1.673370 3.693605 
1 1 1    4   33   29 o   39.012   0.5773   15.280   0.4503   15.107   0.6430   15.447   0.6307   38.793   0.8288   39.232   0.8038 -0.4392624 1.154557 
1 1 1    4   33   30 o   19.394   0.9192   3.7965   0.3563   3.9603   0.5153   3.6465   0.4931   19.794   1.3017   18.994   1.2980 0.7998867 1.838316 
1 1 1    4   33   31 o   13.018   1.3674   1.8102   0.3350   1.3316   0.4833   2.2526   0.4648   11.158   2.2449   14.879   1.5618 -3.721582 2.734726 
1 1 1    4   33   32 o   16.109   1.0177   2.6386   0.3277   2.6054   0.4693   2.6701   0.4579   16.006   1.4661   16.213   1.4121 -0.2073250 2.035489 
1 1 1    4   33   33 o   22.717   0.7096   5.2289   0.3205   4.6081   0.4551   5.8397   0.4515   21.361   1.0653   24.074   0.9377 -2.712372 1.419198 
1 1 1    4   33   34 o   27.386   0.5812   7.5590   0.3179   7.1411   0.4517   7.9691   0.4474   26.630   0.8481   28.143   0.7949 -1.513391 1.162381 
1 1 1    4   33   35 o   16.919   0.8388   2.9184   0.2826   2.7665   0.4121   3.0533   0.3884   16.488   1.2496   17.351   1.1191 -0.8633976 1.677508 
1 1 1    4   33   36 o   16.568   0.8719   2.8582   0.2814   2.4788   0.4320   3.1377   0.3708   15.550   1.3891   17.587   1.0543 -2.036528 1.743852 
1 1 1    4   33   37 o   8.5955   1.4716   0.8044   0.2502   0.9447   0.3731   0.6896   0.3374   9.2757   2.0648   7.9152   2.0972 1.360569 2.943118 
1 1 1    4   33   38 o   4.9141   1.4630   0.0711   0.2436   0.0423   0.3711   0.0929   0.3229   4.9651   2.1176   4.8632   2.0192 0.1018867 2.926000 
1 1 1    4   33   39 o   6.1313   1.5903   0.3575   0.2564   0.4096   0.3395   0.2883   0.3913   6.3236   2.1938   5.9389   2.3030 0.3846130 3.180640 
1 1 1    4   33   40 o   13.558   1.0033   1.9101   0.2716   2.0743   0.3931   1.7600   0.3757   14.125   1.3913   12.992   1.4458 1.133836 2.006540 
1 1 1    4   33   41 o   7.8190   1.3825   0.6897   0.2157   0.6398   0.2961   0.7460   0.3147   7.5189   1.9523   8.1190   1.9580 -0.6001372 2.764988 
1 1 1    4   33   42 o   9.6816   1.1281   1.0167   0.2135   0.9333   0.2954   1.1078   0.3088   9.1775   1.6710   10.186   1.5160 -1.008295 2.256197 
1 1 1    4   33   43 o   14.264   0.5890   2.0859   0.1677   1.9639   0.2394   2.2033   0.2349   13.841   0.8647   14.686   0.7998 -0.8454170 1.177927 
1 1 1    4   33   44 o   4.0352   1.1481   0.0971   0.1443   0.1826   0.2124   0.0239   0.1966   4.4885   1.7078   3.5819   1.5349 0.9066505 2.296257 
1 1 1    4   33   45 o   10.677   0.6366   1.1815   0.1354   1.3209   0.1949   1.0512   0.1884   11.302   0.8621   10.052   0.9369 1.249577 1.273232 
1 1 1    4   33   46 o   4.2674   1.0934   0.1818   0.1217   0.2393   0.1763   0.1294   0.1682   4.6511   1.5829   3.8836   1.5089 0.7675698 2.186867 
1 1 1    4   33   47 o   4.9731   1.0568   0.2847   0.1142   0.3388   0.1669   0.2372   0.1564   5.3750   1.4978   4.5712   1.4911 0.8038735 2.113533 
1 1 1    4   33   48 o   3.0333   0.9387   0.0019   0.1081   0.0098   0.1561  -0.0053   0.1499   3.0952   1.3477   2.9715   1.3070 0.1237025 1.877349 
1 1 1    4   33   49 o   4.3579   0.9738   0.2209   0.0967   0.2709   0.1373   0.1717   0.1362   4.7771   1.3671   3.9388   1.3873 0.8382449 1.947687 
1 1 1    4   33   50 o   7.3026   0.5959   0.5711   0.0863   0.4854   0.1207   0.6608   0.1235   6.7076   0.8996   7.8976   0.7817 -1.190010 1.191764 
1 1 1    4   33   51 o   3.9383   0.8935   0.1873   0.0820   0.1347   0.1168   0.2382   0.1150   3.4720   1.2786   4.4047   1.2483 -0.9327104 1.786900 
1 1 1    4   33   52 o   2.2352   0.7384  -0.0705   0.0809  -0.0690   0.1085  -0.0724   0.1214   2.1729   1.0147   2.2975   1.0730 -0.1246674 1.476811 
1 1 1    4   33   53 o   2.5657   0.7569   0.0018   0.0711  -0.0925   0.0983   0.1056   0.1031   1.9601   0.9297   3.1712   1.1947 -1.211089 1.513840 
1 1 1    4   33   54 o   4.3859   0.7278   0.2237   0.0630   0.1881   0.0866   0.2636   0.0917   3.9897   1.0652   4.7822   0.9921 -0.7924321 1.455613 
1 1 1    4   33   55 o   2.3280   0.7218   0.0023   0.0641   0.0051   0.0873  -0.0009   0.0945   2.3066   1.0061   2.3493   1.0353 -0.4265523E-01 1.443654 
1 1 1    4   33   56 o   2.8894   0.7693   0.0798   0.0623   0.0421   0.0901   0.1143   0.0862   2.5874   1.0700   3.1914   1.1057 -0.6039970 1.538629 
1 1 1    4   33   57 o   2.7628   0.7433   0.0661   0.0593   0.1103   0.0839   0.0219   0.0838   3.1455   1.0904   2.3801   1.0105 0.7654047 1.486591 
1 1 1    4   33   58 o   4.2101   0.6219   0.1983   0.0494   0.1936   0.0624   0.2063   0.0808   4.1922   0.7730   4.2279   0.9743 -0.3574800E-01 1.243753 
1 1 1    4   33   59 o   2.7842   0.6872   0.0803   0.0508   0.1188   0.0653   0.0214   0.0808   3.2243   0.9497   2.3442   0.9935 0.8801432 1.374391 
1 1 1    4   33   60 o   4.0669   0.6297   0.1867   0.0490   0.1898   0.0780   0.1848   0.0629   4.0516   0.9733   4.0822   0.7992 -0.3064346E-01 1.259396 
1 1 1    4   33   61 o   5.6876   0.3182   0.3606   0.0316   0.4024   0.0379   0.2668   0.0568   6.3081   0.3007   5.0671   0.5609 1.240939 0.6364478 
1 1 1    4   34    0 o   44.003   0.8793   19.435   1.0924   19.435   1.0924   19.435   1.0924   44.003   1.2435   44.003   1.2435 0.000000 0.000000 
1 1 1    4   34    1 o   32.302   1.1502   10.405   0.7338   10.955   1.1429   10.019   0.9572   33.014   1.7309   31.590   1.5151 1.423773 2.300364 
1 1 1    4   34    2 o   66.571   0.7488   44.404   0.9969   44.548   1.3987   44.257   1.4212   66.681   1.0488   66.460   1.0692 0.2205582 1.497683 
1 1 1    4   34    3 o   26.559   1.4047   7.1303   0.7363   7.2868   0.9719   6.9195   1.1279   26.918   1.8053   26.200   2.1525 0.7181911 2.809381 
1 1 1    4   34    4 o   60.039   0.7783   36.147   0.9338   36.780   1.3002   35.473   1.3419   60.586   1.0730   59.493   1.1278 1.092777 1.556698 
1 1 1    4   34    5 o   16.761   2.3152   2.9755   0.7378   3.1704   0.9433   2.6683   1.1842   17.695   2.6654   15.826   3.7863 1.868881 4.630406 
1 1 1    4   34    6 o   14.102   2.3128   2.1062   0.6443   1.6652   0.9022   2.5653   0.9205   12.574   3.4744   15.631   3.0535 -3.057069 4.625511 
1 1 1    4   34    7 o   65.850   0.7483   43.449   0.9854   43.540   1.4061   43.361   1.3815   65.916   1.0665   65.783   1.0500 0.1334763 1.496693 
1 1 1    4   34    8 o   45.110   0.8634   20.419   0.7784   19.914   1.1123   20.904   1.0897   44.560   1.2481   45.660   1.1933 -1.099972 1.726721 
1 1 1    4   34    9 o   37.414   0.9407   14.006   0.7018   14.540   1.0406   13.560   0.9506   38.063   1.3669   36.765   1.2928 1.298012 1.881431 
1 1 1    4   34   10 o   23.334   1.3319   5.4839   0.6216   5.4284   0.8796   5.5394   0.8785   23.215   1.8944   23.453   1.8728 -0.2380733 2.663873 
1 1 1    4   34   11 o   20.273   1.5142   4.1676   0.6108   3.7266   0.8707   4.5950   0.8571   19.201   2.2673   21.345   2.0076 -2.144785 3.028395 
1 1 1    4   34   12 o   50.253   0.7360   25.316   0.7394   25.366   1.0319   25.263   1.0600   50.306   1.0257   50.200   1.0557 0.1052322 1.471925 
1 1 1    4   34   13 o   27.336   1.1220   7.5112   0.6131   7.1863   0.8551   7.8550   0.8795   26.727   1.5997   27.946   1.5736 -1.218643 2.243915 
1 1 1    4   34   14 o  103.591   0.7010  107.552   1.4517  106.862   2.0205  108.288   2.0872  103.251   0.9784  103.931   1.0041 -0.6801300 1.401992 
1 1 1    4   34   15 o   10.089   2.3619   0.9906   0.5627   0.7462   0.7952   1.2358   0.7964   9.2570   3.3429   10.921   3.3377 -1.664110 4.723842 
1 1 1    4   34   16 o   28.063   1.0076   7.9192   0.5653   7.8992   0.7871   7.9405   0.8123   28.029   1.4042   28.098   1.4456 -0.6871414E-01 2.015271 
1 1 1    4   34   17 o   38.263   0.7638   14.676   0.5841   15.074   0.8446   14.310   0.8086   38.759   1.0896   37.766   1.0705 0.9925728 1.527520 
1 1 1    4   34   18 o   12.767   1.9634   1.7317   0.4876   1.8823   0.6877   1.5796   0.6913   13.354   2.6695   12.180   2.8798 1.174247 3.926734 
1 1 1    4   34   19 f   53.901   0.6189   29.103   0.6668   28.568   0.9241   29.683   0.9630   53.387   0.8655   54.415   0.8849 -1.028835 1.237786 
1 1 1    4   34   20 o   10.382   2.0965   1.1380   0.4570   1.1168   0.6435   1.1595   0.6492   10.294   2.9644   10.471   2.9656 -0.1771717 4.193092 
1 1 1    4   34   21 o   30.651   0.8032   9.4398   0.4924   9.5548   0.6966   9.3250   0.6961   30.839   1.1294   30.464   1.1425 0.3746853 1.606482 
1 1 1    4   34   22 o   34.158   0.7274   11.681   0.4959   12.830   0.7225   10.658   0.6818   35.744   1.0106   32.572   1.0466 3.171555 1.454861 
1 1 1    4   34   23 o   46.509   0.6465   21.831   0.5943   20.888   0.9016   22.554   0.7902   45.601   0.9886   47.416   0.8332 -1.814625 1.292918 
1 1 1    4   34   24 o   8.6503   1.8822   0.7172   0.3968   0.1928   0.5660   1.2241   0.5564   6.6244   2.7017   10.676   2.6214 -4.051829 3.764425 
1 1 1    4   34   25 o   31.002   0.6990   9.6653   0.4331   9.2253   0.6119   10.107   0.6130   30.291   1.0100   31.713   0.9665 -1.421661 1.397937 
1 1 1    4   34   26 o   8.0979   1.8694   0.6405   0.3628   0.3607   0.5149   0.9163   0.5111   6.9375   2.6532   9.2582   2.6343 -2.320683 3.738861 
1 1 1    4   34   27 o   19.683   0.9528   3.9222   0.3738   4.3406   0.5342   3.5206   0.5233   20.722   1.2889   18.644   1.4035 2.078283 1.905547 
1 1 1    4   34   28 o   15.853   1.0758   2.5694   0.3392   2.3270   0.4888   2.7943   0.4710   15.111   1.6174   16.595   1.4189 -1.483767 2.151578 
1 1 1    4   34   29 o   14.915   1.0731   2.2657   0.3200   2.2452   0.4570   2.2854   0.4483   14.845   1.5392   14.985   1.4957 -0.1400061 2.146237 
1 1 1    4   34   30 o   8.2733   1.7064   0.7302   0.3026   0.8787   0.4336   0.5892   0.4226   8.9937   2.3752   7.5528   2.4506 1.440903 3.412778 
1 1 1    4   34   31 o   21.917   0.7296   4.8305   0.3189   5.1524   0.4729   4.5619   0.4320   22.581   1.0472   21.254   1.0162 1.327038 1.459206 
1 1 1    4   34   32 o   16.880   0.8997   2.8751   0.3024   3.2655   0.4507   2.5556   0.4078   17.917   1.2577   15.844   1.2868 2.072961 1.799368 
1 1 1    4   34   33 o   20.332   0.7199   4.1955   0.2906   4.1160   0.4354   4.2595   0.3904   20.141   1.0809   20.522   0.9510 -0.3815975 1.439703 
1 1 1    4   34   34 o   26.338   0.5971   7.0089   0.3131   6.9638   0.4649   7.0464   0.4235   26.247   0.8856   26.428   0.8013 -0.1810265 1.194260 
1 1 1    4   34   35 o   11.069   1.1907   1.2684   0.2584   1.3256   0.4112   1.2310   0.3322   11.232   1.8307   10.905   1.5232 0.3269682 2.381481 
1 1 1    4   34   36 o   18.971   0.6629   3.6669   0.2505   3.4342   0.3629   3.8786   0.3462   18.379   0.9873   19.563   0.8848 -1.184519 1.325767 
1 1 1    4   34   37 f   10.940   0.9726   1.2457   0.2107   1.0416   0.2961   1.4550   0.2998   9.9976   1.4808   11.883   1.2614 -1.884936 1.945284 
1 1 1    4   34   38 f   17.976   0.6484   3.2781   0.2279   3.2345   0.2922   3.3459   0.3641   17.856   0.8181   18.096   1.0061 -0.2393436 1.296726 
1 1 1    4   34   39 o   7.0980   1.2263   0.5936   0.1888   0.2612   0.2968   0.8195   0.2446   5.3597   2.0247   8.8363   1.3842 -3.476636 2.452631 
1 1 1    4   34   40 o   4.5290   1.2339   0.1451   0.1640   0.2781   0.2392   0.0271   0.2254   5.2051   1.8378   3.8528   1.6470 1.352308 2.467808 
1 1 1    4   34   41 o   7.5235   1.0667   0.6219   0.1573   0.8102   0.2281   0.4513   0.2172   8.7475   1.3037   6.2995   1.6887 2.448046 2.133391 
1 1 1    4   34   42 o   5.0752   1.2367   0.2626   0.1555   0.1627   0.2085   0.3877   0.2333   4.3503   1.6823   5.8000   1.8133 -1.449705 2.473496 
1 1 1    4   34   43 o   14.391   0.5557   2.1296   0.1599   2.0835   0.2232   2.1782   0.2292   14.232   0.7842   14.550   0.7875 -0.3183355 1.111382 
1 1 1    4   34   44 o   5.9915   1.1118   0.4232   0.1439   0.6035   0.2017   0.2363   0.2054   7.2879   1.4351   4.6951   1.6986 2.592809 2.223633 
1 1 1    4   34   45 o   9.0206   0.6781   0.8664   0.1210   0.7570   0.1757   0.9651   0.1669   8.4314   1.0418   9.6097   0.8682 -1.178364 1.356139 
1 1 1    4   34   46 o   5.4311   0.9999   0.3478   0.1124   0.2528   0.1596   0.4414   0.1584   4.6601   1.5054   6.2022   1.3164 -1.542126 1.999838 
1 1 1    4   34   47 o   5.3816   0.9293   0.3453   0.1000   0.2800   0.1486   0.3994   0.1352   4.8370   1.4342   5.9263   1.1822 -1.089219 1.858688 
1 1 1    4   34   48 o   4.3410   0.9382   0.2268   0.0896   0.1985   0.1296   0.2527   0.1241   4.0938   1.3570   4.5883   1.2959 -0.4945006 1.876345 
1 1 1    4   34   49 o   6.7538   0.6230   0.4967   0.0841   0.5265   0.1203   0.4682   0.1175   6.9624   0.8643   6.5452   0.8977 0.4171600 1.246093 
1 1 1    4   34   50 o   7.5989   0.5099   0.6151   0.0775   0.6318   0.1091   0.5981   0.1100   7.7116   0.7076   7.4862   0.7344 0.2253857 1.019766 
1 1 1    4   34   51 o   2.4159   0.7539  -0.0163   0.0743   0.0465   0.1045  -0.0804   0.1055   2.7392   1.1438   2.0926   0.9825 0.6466236 1.507832 
1 1 1    4   34   52 o   2.8788   0.8159   0.0698   0.0715   0.0620   0.1002   0.0779   0.1020   2.8127   1.1404   2.9449   1.1671 -0.1322446 1.631771 
1 1 1    4   34   53 o   10.030   0.2680   0.9862   0.0509   0.9140   0.0616   1.1408   0.0902   9.4981   0.3243   10.561   0.4268 -1.063277 0.5360266 
1 1 1    4   34   54 o   3.2551   0.7052   0.1205   0.0570   0.1858   0.0752   0.0321   0.0874   4.0206   0.9490   2.4895   1.0432 1.531034 1.410303 
1 1 1    4   34   55 o   2.9029   0.7469   0.0876   0.0557   0.0883   0.0724   0.0866   0.0870   2.8748   1.0118   2.9310   1.0988 -0.5615520E-01 1.493726 
1 1 1    4   34   56 o   4.2164   0.5883   0.1950   0.0486   0.1595   0.0664   0.2359   0.0713   3.7425   0.8978   4.6903   0.7606 -0.9478061 1.176663 
1 1 1    4   34   57 o   2.5603   0.6657   0.0593   0.0463   0.0275   0.0645   0.0932   0.0666   2.2107   0.9086   2.9098   0.9731 -0.6991067 1.331306 
1 1 1    4   34   58 o   4.7431   0.5614   0.2439   0.0515   0.2554   0.0796   0.2357   0.0674   4.7791   0.8646   4.7070   0.7164 0.7209682E-01 1.122820 
1 1 1    4   34   59 f   1.7458   0.5818  -0.0680   0.0525  -0.0507   0.0765  -0.0833   0.0721   1.8530   0.8602   1.6386   0.7836 0.2144330 1.163591 
1 1 1    4   35    0 o   24.924   1.1986   6.3193   0.8370   6.3193   0.8370   6.3193   0.8370   24.924   1.6950   24.924   1.6950 0.000000 0.000000 
1 1 1    4   35    1 o   51.368   0.7394   26.428   0.7574   26.081   1.0300   26.837   1.1177   51.006   1.0097   51.730   1.0803 -0.7244835 1.478722 
1 1 1    4   35    2 o   20.607   1.5439   4.3618   0.6216   3.9474   0.9614   4.6594   0.8149   19.723   2.4373   21.490   1.8959 -1.766899 3.087891 
1 1 1    4   35    3 o   32.236   0.9593   10.478   0.6158   11.487   0.8651   9.4415   0.8768   33.823   1.2789   30.649   1.4303 3.174629 1.918684 
1 1 1    4   35    4 o   47.737   0.7524   22.877   0.7175   22.275   1.0322   23.440   0.9980   47.125   1.0951   48.349   1.0321 -1.224358 1.504859 
1 1 1    4   35    5 o   78.013   0.6517   61.037   1.0161   62.400   1.4189   59.604   1.4556   78.911   0.8991   77.115   0.9438 1.796249 1.303498 
1 1 1    4   35    6 o   46.810   0.7768   21.959   0.7259   21.620   0.9934   22.346   1.0634   46.427   1.0699   47.193   1.1266 -0.7651863 1.553680 
1 1 1    4   35    7 o   19.127   1.5556   3.7237   0.5921   3.9818   0.8183   3.4400   0.8579   19.841   2.0621   18.413   2.3297 1.428120 3.111225 
1 1 1    4   35    8 o   9.1242   2.3356   0.6017   0.5802   0.0820   0.7955   1.1924   0.8480   7.4215   3.1299   10.827   3.4674 -3.405299 4.671124 
1 1 1    4   35    9 o   37.322   0.8717   13.926   0.6491   13.079   0.8813   14.930   0.9596   36.089   1.2210   38.555   1.2444 -2.465919 1.743417 
1 1 1    4   35   10 o   28.054   1.0298   7.9377   0.5761   8.5734   0.8109   7.2899   0.8186   29.199   1.3886   26.910   1.5210 2.289131 2.059528 
1 1 1    4   35   11 o   34.372   0.8520   11.872   0.5851   12.478   0.8278   11.268   0.8271   35.252   1.1742   33.491   1.2348 1.760437 1.703976 
1 1 1    4   35   12 o   18.672   1.3937   3.5247   0.5201   3.4504   0.7199   3.6058   0.7524   18.469   1.9489   18.875   1.9930 -0.4063435 2.787483 
1 1 1    4   35   13 o   48.247   0.7195   23.316   0.6935   21.777   0.9615   24.984   1.0010   46.588   1.0320   49.906   1.0029 -3.317638 1.439031 
1 1 1    4   35   14 o   35.264   0.7973   12.446   0.5614   13.267   0.8224   11.730   0.7682   36.349   1.1312   34.179   1.1238 2.169365 1.594528 
1 1 1    4   35   15 o   36.405   0.8032   13.314   0.5783   13.303   0.8860   13.322   0.7634   36.381   1.2177   36.430   1.0478 -0.4911041E-01 1.606406 
1 1 1    4   35   16 o   41.660   0.6905   17.421   0.5751   17.234   0.8215   17.601   0.8054   41.438   0.9913   41.881   0.9615 -0.4427567 1.381015 
1 1 1    4   35   17 o   36.756   0.7365   13.561   0.5410   13.786   0.7831   13.355   0.7482   37.045   1.0569   36.466   1.0259 0.5795479 1.472926 
1 1 1    4   35   18 o   26.329   0.9316   7.0351   0.4870   7.7090   0.6737   6.2974   0.7049   27.674   1.2172   24.984   1.4106 2.689800 1.863152 
1 1 1    4   35   19 o   42.852   0.6463   18.441   0.5538   18.699   0.7776   18.175   0.7888   43.158   0.9009   42.545   0.9270 0.6130486 1.292675 
1 1 1    4   35   20 o   9.7088   2.0223   0.9938   0.4228   0.8109   0.5905   1.1861   0.6056   8.9187   2.8969   10.499   2.8226 -1.580318 4.044662 
1 1 1    4   35   21 f   10.249   1.9524   1.1307   0.4092   1.1147   0.5749   1.1471   0.5826   10.179   2.7562   10.319   2.7659 -0.1407204 3.904705 
1 1 1    4   35   22 o   34.355   0.6592   11.861   0.4529   11.706   0.6360   12.020   0.6450   34.128   0.9318   34.582   0.9326 -0.4536934 1.318350 
1 1 1    4   35   23 o   7.7061   1.9167   0.5602   0.3675   0.5270   0.5269   0.5917   0.5129   7.5957   2.7232   7.8165   2.6980 -0.2208037 3.833403 
1 1 1    4   35   24 o   32.212   0.6310   10.443   0.4061   10.176   0.5832   10.695   0.5657   31.807   0.9168   32.616   0.8672 -0.8099194 1.261959 
1 1 1    4   35   25 o   18.771   0.9226   3.5684   0.3458   3.5870   0.5039   3.5518   0.4755   18.811   1.3393   18.731   1.2692 0.7941437E-01 1.845144 
1 1 1    4   35   26 o   18.100   0.9222   3.3227   0.3337   3.2437   0.4726   3.4013   0.4713   17.882   1.3215   18.318   1.2865 -0.4360886 1.844343 
1 1 1    4   35   27 o   19.531   0.8430   3.8619   0.3292   3.8341   0.4583   3.8914   0.4730   19.461   1.1776   19.600   1.2067 -0.1390057 1.686050 
1 1 1    4   35   28 o   9.4133   1.6550   0.9627   0.3105   1.0782   0.4561   0.8629   0.4239   9.9363   2.3325   8.8904   2.3485 1.045857 3.309940 
1 1 1    4   35   29 o   26.889   0.6185   7.2561   0.3315   7.7113   0.4943   6.8840   0.4469   27.647   0.8939   26.132   0.8550 1.515335 1.236986 
1 1 1    4   35   30 o   22.037   0.7472   4.9551   0.3251   4.7126   0.4938   5.1407   0.4320   21.531   1.1468   22.543   0.9581 -1.012009 1.494389 
1 1 1    4   35   31 o   15.098   0.9490   2.3449   0.2838   2.2638   0.4274   2.4088   0.3797   14.836   1.4404   15.360   1.2359 -0.5239363 1.897953 
1 1 1    4   35   32 o   19.128   0.7342   3.7230   0.2799   3.6431   0.4107   3.7924   0.3824   18.922   1.0853   19.334   0.9889 -0.4121513 1.468307 
1 1 1    4   35   33 o   7.5075   1.4654   0.6235   0.2333   0.4466   0.3329   0.7943   0.3272   6.5254   2.1751   8.4896   1.9644 -1.964205 2.930869 
1 1 1    4   35   34 o   7.2011   1.4322   0.5757   0.2176   0.4652   0.3103   0.6824   0.3051   6.5624   2.0971   7.8399   1.9511 -1.277519 2.864365 
1 1 1    4   35   35 o   6.9277   1.3620   0.5379   0.2041   0.3413   0.2992   0.7092   0.2793   5.8336   2.0559   8.0218   1.7870 -2.188164 2.723966 
1 1 1    4   35   36 o   9.6169   0.9795   0.9734   0.1869   0.8600   0.2691   1.0791   0.2597   9.0397   1.4883   10.194   1.2739 -1.154401 1.959082 
1 1 1    4   35   37 o   14.442   0.6488   2.1304   0.1872   2.2757   0.2718   1.9994   0.2581   14.911   0.9115   13.972   0.9237 0.9389057 1.297692 
1 1 1    4   35   38 o   16.283   0.5579   2.7332   0.1787   2.5187   0.2720   2.8962   0.2371   15.682   0.8671   16.885   0.7022 -1.203104 1.115778 
1 1 1    4   35   39 o   4.8149   1.1987   0.2072   0.1523   0.3804   0.2259   0.0627   0.2063   5.7848   1.7797   3.8451   1.6063 1.939675 2.397371 
1 1 1    4   35   40 o   5.5565   1.0529   0.3339   0.1421   0.0480   0.2038   0.6045   0.1982   3.7302   1.5791   7.3829   1.3932 -3.652683 2.105857 
1 1 1    4   35   41 o   12.878   0.5427   1.7116   0.1392   1.8511   0.1945   1.5653   0.1993   13.437   0.7239   12.319   0.8088 1.118120 1.085425 
1 1 1    4   35   42 o   5.5067   1.0461   0.3518   0.1248   0.2028   0.1778   0.4966   0.1753   4.3924   1.5812   6.6209   1.3699 -2.228581 2.092109 
1 1 1    4   35   43 o   7.5693   0.9044   0.6779   0.1248   0.4746   0.1961   0.8166   0.1619   6.3253   1.5582   8.8133   0.9185 -2.487958 1.808789 
1 1 1    4   35   44 o   5.5334   0.9165   0.3580   0.1098   0.1618   0.1580   0.5410   0.1526   3.9842   1.4833   7.0825   1.0770 -3.098270 1.833048 
1 1 1    4   35   45 o   5.3762   1.0334   0.3493   0.1142   0.3192   0.1587   0.3815   0.1644   5.1315   1.4705   5.6209   1.4524 -0.4894414 2.066791 
1 1 1    4   35   46 f   5.3660   0.9848   0.3359   0.1068   0.2453   0.1373   0.4750   0.1700   4.4858   1.3891   6.2463   1.3965 -1.760490 1.969675 
1 1 1    4   35   47 o   2.7177   0.8712  -0.0434   0.1020  -0.1024   0.1336   0.0391   0.1580   2.3281   1.0965   3.1073   1.3542 -0.7791665 1.742479 
1 1 1    4   35   48 o   3.8065   0.9366   0.1755   0.0878   0.1980   0.1261   0.1544   0.1222   3.9880   1.3388   3.6250   1.3102 0.3629894 1.873242 
1 1 1    4   35   49 o   7.8233   0.5231   0.6544   0.0817   0.6385   0.1176   0.6692   0.1137   7.7162   0.7621   7.9304   0.7169 -0.2141600 1.046260 
1 1 1    4   35   50 o   6.4320   0.5330   0.4412   0.0682   0.3835   0.0936   0.5065   0.0996   5.9682   0.7840   6.8959   0.7222 -0.9276600 1.065944 
1 1 1    4   35   51 o   7.0833   0.4482   0.5215   0.0627   0.4947   0.0815   0.5603   0.0980   6.8846   0.5920   7.2821   0.6731 -0.3975315 0.8963784 
1 1 1    4   35   52 o   2.6696   0.7567   0.0503   0.0629   0.0132   0.0875   0.0900   0.0905   2.3602   1.0180   2.9790   1.1198 -0.6187999 1.513318 
1 1 1    4   35   53 o   2.2148   0.6702   0.0037   0.0553   0.0462   0.0752  -0.0464   0.0815   2.4855   0.9962   1.9441   0.8969 0.5414180 1.340458 
1 1 1    4   35   54 o   2.3994   0.6827   0.0409   0.0501   0.0405   0.0682   0.0415   0.0739   2.3672   0.9486   2.4315   0.9821 -0.6434250E-01 1.365455 
1 1 1    4   35   55 o   3.1161   0.6735   0.1103   0.0458   0.1145   0.0640   0.1059   0.0657   3.1710   0.9416   3.0612   0.9631 0.1098020 1.346928 
1 1 1    4   35   56 f   3.4099   0.5971   0.1306   0.0407   0.1089   0.0564   0.1544   0.0590   3.1043   0.8723   3.7156   0.8156 -0.6112943 1.194144 
1 1 1    4   35   57 o   2.9245   0.5943   0.0962   0.0368   0.1058   0.0502   0.0851   0.0540   3.0732   0.8063   2.7759   0.8733 0.2972364 1.188545 
1 1 1    4   35   58 o   2.9788   0.6383   0.0997   0.0411   0.1002   0.0544   0.0990   0.0626   2.9861   0.8622   2.9715   0.9414 0.1461029E-01 1.276576 
1 1 1    4   36    0 o   49.075   0.6441   24.141   0.8934   24.141   0.8934   24.141   0.8934   49.075   0.9110   49.075   0.9110 0.000000 0.000000 
1 1 1    4   36    1 o   18.545   1.3758   3.4815   0.5102   3.3905   0.7186   3.5739   0.7246   18.299   1.9634   18.792   1.9279 -0.4925594 2.751648 
1 1 1    4   36    2 o   32.268   0.9048   10.313   0.5785   9.3811   0.7579   11.614   0.8956   30.552   1.2403   33.983   1.3177 -3.431526 1.809595 
1 1 1    4   36    3 o   42.613   0.7592   18.224   0.6391   18.250   0.9839   18.205   0.8407   42.627   1.1541   42.598   0.9867 0.2821732E-01 1.518413 
1 1 1    4   36    4 o   32.028   0.8247   10.306   0.5280   10.657   0.7482   9.9574   0.7454   32.574   1.1484   31.482   1.1838 1.092024 1.649323 
1 1 1    4   36    5 f   24.941   0.9872   6.2506   0.4912   5.6501   0.6801   6.9053   0.7102   23.687   1.4356   26.196   1.3555 -2.509117 1.974388 
1 1 1    4   36    6 o   26.189   0.9665   6.8810   0.5054   6.5213   0.6904   7.2962   0.7417   25.455   1.3561   26.922   1.3776 -1.467045 1.933060 
1 1 1    4   36    7 o   14.108   1.6703   2.0581   0.4598   2.2760   0.6608   1.8536   0.6403   14.955   2.2093   13.260   2.5057 1.695052 3.340578 
1 1 1    4   36    8 o   28.484   0.8770   8.1632   0.4994   8.4326   0.7057   7.8928   0.7068   28.958   1.2184   28.010   1.2618 0.9478455 1.754031 
1 1 1    4   36    9 o   17.098   1.3377   2.9682   0.4549   2.5787   0.6357   3.3768   0.6511   15.934   1.9949   18.262   1.7828 -2.328046 2.675474 
1 1 1    4   36   10 o   24.442   0.9812   6.0423   0.4776   6.6442   0.6723   5.4295   0.6784   25.685   1.3088   23.198   1.4622 2.486704 1.962412 
1 1 1    4   36   11 o   32.094   0.8369   10.344   0.5366   9.9506   0.7385   10.785   0.7811   31.450   1.1741   32.738   1.1930 -1.288282 1.673823 
1 1 1    4   36   12 o   13.628   1.8101   1.9322   0.4756   1.2083   0.6396   2.8275   0.7113   10.614   2.9221   16.641   2.1370 -6.027304 3.620177 
1 1 1    4   36   13 o   24.885   1.0080   6.2825   0.4992   6.6849   0.6880   5.8352   0.7254   25.745   1.3362   24.025   1.5096 1.720068 2.015995 
1 1 1    4   36   14 o   7.8128   2.0957   0.4791   0.4495   0.5727   0.5787   0.3367   0.7138   7.9641   2.8542   7.6616   3.0694 0.3025699 4.191376 
1 1 1    4   36   15 o   34.889   0.7142   12.236   0.4981   12.280   0.7172   12.194   0.6923   34.948   1.0261   34.830   0.9938 0.1177101 1.428469 
1 1 1    4   36   16 o   9.2382   1.9366   0.8953   0.3975   1.1912   0.5549   0.5833   0.5697   10.514   2.6403   7.9623   2.8340 2.551801 3.873286 
1 1 1    4   36   17 o   50.015   0.5672   25.104   0.5672   24.943   0.7910   25.274   0.8137   49.852   0.7934   50.177   0.8108 -0.3255959 1.134388 
1 1 1    4   36   18 o   30.267   0.7047   9.2245   0.4263   9.4364   0.5957   9.0021   0.6102   30.628   0.9725   29.906   1.0202 0.7219543 1.409468 
1 1 1    4   36   19 o   12.755   1.5158   1.6991   0.3775   1.7177   0.5569   1.6833   0.5135   12.709   2.2733   12.801   2.0056 -0.9196281E-01 3.031557 
1 1 1    4   36   20 o   12.398   1.5653   1.6389   0.3748   1.4089   0.5493   1.8392   0.5127   11.412   2.4762   13.384   1.9154 -1.972035 3.130583 
1 1 1    4   36   21 f   37.241   0.5876   13.871   0.4355   14.639   0.6555   13.265   0.5827   38.151   0.8591   36.330   0.8019 1.821346 1.175241 
1 1 1    4   36   22 o   7.9343   1.8204   0.6470   0.3391   0.4358   0.4970   0.8311   0.4640   7.0990   2.6329   8.7697   2.5145 -1.670700 3.640720 
1 1 1    4   36   23 o   43.963   0.5267   19.423   0.4629   19.406   0.6656   19.439   0.6441   43.942   0.7574   43.985   0.7322 -0.4384232E-01 1.053444 
1 1 1    4   36   24 o   29.917   0.6694   9.0234   0.3996   9.0749   0.5862   8.9786   0.5460   29.988   0.9774   29.845   0.9148 0.1427822 1.338738 
1 1 1    4   36   25 o   15.148   1.0790   2.3416   0.3260   2.5968   0.4766   2.1173   0.4469   15.927   1.4963   14.369   1.5550 1.558609 2.158021 
1 1 1    4   36   26 o   22.483   0.7419   5.1305   0.3327   4.9615   0.4835   5.2826   0.4585   22.118   1.0929   22.848   1.0035 -0.7296371 1.483718 
1 1 1    4   36   27 o   7.2108   1.7992   0.5186   0.3252   0.5961   0.4429   0.4280   0.4788   7.5221   2.5090   6.8994   2.5794 0.6227331 3.598358 
1 1 1    4   36   28 o   28.652   0.6090   8.2957   0.3489   8.2081   0.4957   8.3818   0.4913   28.499   0.8696   28.805   0.8528 -0.3057461 1.217992 
1 1 1    4   36   29 o   7.1649   1.6364   0.5121   0.2905   0.1836   0.4114   0.8386   0.4101   5.6753   2.3072   8.6545   2.3212 -2.979199 3.272767 
1 1 1    4   36   30 o   17.770   0.6937   3.2096   0.2465   3.1787   0.3517   3.2395   0.3455   17.682   0.9946   17.859   0.9674 -0.1764297 1.387470 
1 1 1    4   36   31 o   11.018   0.9786   1.2550   0.2152   1.3734   0.3108   1.1459   0.2982   11.526   1.3482   10.510   1.4189 1.016138 1.957242 
1 1 1    4   36   32 o   10.716   0.9573   1.1951   0.2038   1.0394   0.2876   1.3520   0.2888   9.9872   1.4399   11.444   1.2617 -1.456931 1.914509 
1 1 1    4   36   33 o   14.349   0.6983   2.1053   0.2004   2.0841   0.2839   2.1264   0.2829   14.275   0.9945   14.424   0.9807 -0.1487141 1.396673 
1 1 1    4   36   34 o   4.4720   1.2894   0.1130   0.1822   0.1556   0.2616   0.0728   0.2539   4.6802   1.8644   4.2639   1.7817 0.4163060 2.578841 
1 1 1    4   36   35 o   3.8182   1.1931  -0.0416   0.1798   0.0234   0.2587  -0.1024   0.2501   4.0687   1.7525   3.5678   1.6194 0.5009212 2.386134 
1 1 1    4   36   36 o   11.473   0.7305   1.3672   0.1673   1.2846   0.2383   1.4476   0.2350   11.115   1.0718   11.831   0.9930 -0.7159472 1.461097 
1 1 1    4   36   37 o   9.9252   0.8289   1.0460   0.1628   0.9713   0.2426   1.1071   0.2195   9.5566   1.2693   10.294   1.0662 -0.7372427 1.657719 
1 1 1    4   36   38 o   10.740   0.6889   1.2145   0.1460   1.0079   0.2085   1.4130   0.2044   9.7922   1.0647   11.687   0.8745 -1.894932 1.377806 
1 1 1    4   36   39 o   6.2697   0.9968   0.4562   0.1338   0.1891   0.1914   0.7116   0.1872   4.3714   1.6314   8.1681   1.1458 -3.796718 1.993593 
1 1 1    4   36   40 o   9.4570   0.7087   0.9509   0.1329   1.0698   0.1863   0.8276   0.1897   10.102   0.9221   8.8118   1.0764 1.290236 1.417366 
1 1 1    4   36   41 o   3.5451   1.0297   0.0793   0.1175   0.0524   0.1661   0.1062   0.1662   3.3974   1.4314   3.6928   1.4805 -0.2954473 2.059319 
1 1 1    4   36   42 o   4.5369   1.0445   0.2371   0.1104   0.2900   0.1571   0.1855   0.1551   4.9437   1.4765   4.1302   1.4779 0.8134995 2.089094 
1 1 1    4   36   43 o   5.6196   0.9219   0.3711   0.1017   0.3678   0.1430   0.3746   0.1446   5.5945   1.3015   5.6447   1.3060 -0.5020332E-01 1.843734 
1 1 1    4   36   44 o   7.6056   0.6317   0.6357   0.0932   0.4779   0.1335   0.7854   0.1301   6.5877   1.0135   8.6236   0.7543 -2.035824 1.263396 
1 1 1    4   36   45 o   3.0453   0.8739   0.0638   0.0872   0.1323   0.1216  -0.0085   0.1250   3.4706   1.2995   2.6200   1.1689 0.8506291 1.747832 
1 1 1    4   36   46 o   3.7875   0.8658   0.1697   0.0788   0.0993   0.1116   0.2395   0.1112   3.1586   1.2290   4.4163   1.2199 -1.257798 1.731658 
1 1 1    4   36   47 o   3.3333   0.8227   0.1101   0.0735   0.0275   0.1006   0.2044   0.1075   2.5819   1.1019   4.0846   1.2219 -1.502708 1.645373 
1 1 1    4   36   48 o   3.1561   0.8271   0.0957   0.0727   0.0358   0.1002   0.1624   0.1057   2.6318   1.1105   3.6804   1.2259 -1.048645 1.654142 
1 1 1    4   36   49 o   2.4560   0.7534   0.0088   0.0691  -0.0182   0.0952   0.0389   0.1003   2.2588   1.0136   2.6533   1.1149 -0.3944981 1.506783 
1 1 1    4   36   50 o   3.4184   0.7184   0.1250   0.0623   0.0147   0.0894   0.2293   0.0870   2.3897   1.0298   4.4471   1.0020 -2.057401 1.436817 
1 1 1    4   36   51 o   4.4897   0.7063   0.2334   0.0619   0.2491   0.0884   0.2183   0.0866   4.6517   0.9806   4.3277   1.0168 0.3240194 1.412632 
1 1 1    4   36   52 o   5.0575   0.4819   0.2671   0.0483   0.2203   0.0647   0.3258   0.0725   4.5527   0.7104   5.5623   0.6513 -1.009619 0.9638200 
1 1 1    4   36   53 o   3.7881   0.6136   0.1618   0.0454   0.1568   0.0619   0.1676   0.0669   3.7322   0.8481   3.8440   0.8871 -0.1118217 1.227281 
1 1 1    4   36   54 o   3.4010   0.6560   0.1301   0.0457   0.1105   0.0608   0.1558   0.0695   3.1216   0.9149   3.6804   0.9404 -0.5587997 1.312021 
1 1 1    4   36   55 o   2.0771   0.6158   0.0169   0.0431   0.0112   0.0604   0.0228   0.0616   2.0191   0.8576   2.1351   0.8839 -0.1159148 1.231525 
1 1 1    4   36   56 o   2.2195   0.6095   0.0361   0.0394   0.0164   0.0537   0.0591   0.0579   1.9729   0.8215   2.4661   0.9006 -0.4931929 1.219012 
1 1 1    4   37    0 o   27.957   0.8406   7.8860   0.6621   7.8860   0.6621   7.8860   0.6621   27.957   1.1889   27.957   1.1889 0.000000 0.000000 
1 1 1    4   37    1 o   16.933   1.3381   2.9065   0.4522   2.7130   0.6161   3.1325   0.6658   16.326   1.8868   17.541   1.8979 -1.215145 2.676167 
1 1 1    4   37    2 f   70.424   0.5678   49.755   0.7993   49.716   1.1143   49.796   1.1472   70.398   0.7915   70.449   0.8142 -0.5039215E-01 1.135516 
1 1 1    4   37    3 o   15.592   1.3557   2.4763   0.4227   2.4037   0.5952   2.5503   0.6003   15.358   1.9376   15.826   1.8967 -0.4675856 2.711383 
1 1 1    4   37    4 o   8.9103   2.0479   0.8095   0.4200   0.7070   0.6096   0.9022   0.5795   8.5454   2.9420   9.2752   2.8496 -0.7297516 4.095855 
1 1 1    4   37    5 o   5.8313   1.8043  -0.0994   0.4010  -0.1511   0.5672  -0.0478   0.5668   5.7073   2.5230   5.9553   2.5800 -0.2479959 3.608623 
1 1 1    4   37    6 o   19.669   1.0480   3.9137   0.4122   3.8991   0.5874   3.9278   0.5785   19.631   1.4962   19.707   1.4678 -0.7648659E-01 2.095979 
1 1 1    4   37    7 f   22.719   0.9449   5.2050   0.4275   5.1464   0.5770   5.2762   0.6365   22.587   1.2774   22.851   1.3928 -0.2640533 1.889882 
1 1 1    4   37    8 f   11.828   1.7308   1.4940   0.3961   1.3938   0.5540   1.5987   0.5665   11.399   2.4983   12.257   2.3962 -0.8579855 3.461667 
1 1 1    4   37    9 o   40.532   0.5972   16.495   0.4841   16.093   0.6823   16.903   0.6868   40.033   0.8522   41.031   0.8370 -0.9979057 1.194460 
1 1 1    4   37   10 o   8.1250   1.9212   0.6527   0.3712   0.7943   0.5218   0.5076   0.5283   8.7129   2.7096   7.5372   2.7244 1.175700 3.842434 
1 1 1    4   37   11 o   15.686   1.2094   2.5045   0.3790   2.6725   0.5418   2.3435   0.5302   16.207   1.6716   15.164   1.7483 1.042547 2.418854 
1 1 1    4   37   12 o   16.358   1.1402   2.7222   0.3729   2.8218   0.5280   2.6232   0.5266   16.661   1.5845   16.055   1.6400 0.6063557 2.280376 
1 1 1    4   37   13 o   48.143   0.5283   23.268   0.5086   23.023   0.7203   23.511   0.7182   47.889   0.7521   48.396   0.7420 -0.5071602 1.056511 
1 1 1    4   37   14 o   12.454   1.5022   1.6308   0.3641   1.4703   0.5194   1.7859   0.5106   11.721   2.2975   13.186   1.9361 -1.464581 3.004473 
1 1 1    4   37   15 o   12.799   1.5848   1.7205   0.3910   1.3119   0.5335   2.1947   0.5748   10.996   2.4844   14.601   1.9682 -3.605206 3.169528 
1 1 1    4   37   16 o   29.086   0.7301   8.4763   0.4233   7.7201   0.5732   9.3832   0.6278   27.667   1.0359   30.504   1.0290 -2.836533 1.460124 
1 1 1    4   37   17 o   29.588   0.7082   8.8221   0.4186   8.7207   0.5761   8.9354   0.6091   29.413   0.9794   29.762   1.0234 -0.3490448 1.416471 
1 1 1    4   37   18 o   10.054   1.7985   1.1184   0.3624   1.2247   0.4865   0.9859   0.5432   10.618   2.3531   9.4903   2.7206 1.128132 3.597020 
1 1 1    4   37   19 o   11.650   1.4446   1.4413   0.3255   1.1745   0.4584   1.7129   0.4624   10.404   2.2657   12.896   1.7928 -2.491655 2.889253 
1 1 1    4   37   20 o   40.413   0.5633   16.436   0.4550   16.445   0.6547   16.427   0.6329   40.420   0.8099   40.406   0.7831 0.1393127E-01 1.126589 
1 1 1    4   37   21 o   10.325   1.5693   1.1510   0.3144   1.3428   0.4664   0.9913   0.4256   11.138   2.1713   9.5121   2.2664 1.625556 3.138650 
1 1 1    4   37   22 o   14.364   1.0629   2.1263   0.3039   2.0338   0.4455   2.2069   0.4157   14.050   1.5854   14.679   1.4161 -0.6291761 2.125797 
1 1 1    4   37   23 o   15.305   0.9944   2.4028   0.3044   2.4407   0.4337   2.3660   0.4272   15.424   1.4061   15.186   1.4064 0.2379017 1.988703 
1 1 1    4   37   24 o   5.6631   1.6199   0.1736   0.2897   0.0366   0.4223   0.2954   0.3981   5.2632   2.2523   6.0630   2.3288 -0.7997870 3.239785 
1 1 1    4   37   25 o   5.7835   1.6146   0.2374   0.2752   0.2566   0.3944   0.2192   0.3841   5.8786   2.3053   5.6883   2.2612 0.1903381 3.229166 
1 1 1    4   37   26 o   4.9122   1.4648   0.0124   0.2544   0.2301   0.3718  -0.1791   0.3488   5.6558   2.2321   4.1685   1.8974 1.487299 2.929547 
1 1 1    4   37   27 o   12.215   1.0645   1.5485   0.2594   1.7036   0.3758   1.4071   0.3586   12.810   1.4667   11.620   1.5432 1.190678 2.129026 
1 1 1    4   37   28 o   32.502   0.4534   10.624   0.2939   10.939   0.4352   10.360   0.3985   32.936   0.6607   32.068   0.6213 0.8684998 0.9068852 
1 1 1    4   37   29 o   6.7623   1.4735   0.4984   0.2182   0.5821   0.3279   0.4318   0.2924   7.2058   2.1296   6.3187   2.0372 0.8871040 2.947100 
1 1 1    4   37   30 o   8.9612   1.2349   0.8841   0.2156   0.7679   0.3153   0.9862   0.2954   8.2551   1.9404   9.6673   1.5280 -1.412132 2.469800 
1 1 1    4   37   31 o   15.672   0.6554   2.5124   0.2053   2.4665   0.2846   2.5622   0.2965   15.527   0.9163   15.817   0.9374 -0.2900934 1.310875 
1 1 1    4   37   32 o   6.2254   1.3655   0.4366   0.1908   0.5358   0.2706   0.3384   0.2692   6.8248   1.9086   5.6261   1.9534 1.198674 2.731022 
1 1 1    4   37   33 o   12.374   0.7321   1.5873   0.1810   1.4870   0.2538   1.6911   0.2581   11.966   1.0604   12.783   1.0096 -0.8170195 1.464201 
1 1 1    4   37   34 o   3.5879   1.1391  -0.0687   0.1716  -0.0085   0.2345  -0.1381   0.2517   3.7376   1.6393   3.4382   1.5821 0.2994456 2.278208 
1 1 1    4   37   35 o   9.1194   0.8915   0.8847   0.1621   0.8314   0.2187   0.9495   0.2413   8.8269   1.2391   9.4120   1.2821 -0.5851431 1.782968 
1 1 1    4   37   36 o   14.670   0.5147   2.2122   0.1507   2.0987   0.2163   2.3193   0.2101   14.288   0.7568   15.051   0.6979 -0.7628460 1.029476 
1 1 1    4   37   37 o   3.5399   1.0700   0.0393   0.1345   0.0445   0.1910   0.0341   0.1895   3.5691   1.5206   3.5106   1.5057 0.5844712E-01 2.139954 
1 1 1    4   37   38 o   5.3661   1.0254   0.3285   0.1235   0.5175   0.1771   0.1495   0.1724   6.7368   1.3621   3.9953   1.5331 2.741477 2.050770 
1 1 1    4   37   39 o   4.5896   1.0623   0.2433   0.1123   0.2388   0.1615   0.2475   0.1563   4.5570   1.5149   4.6221   1.4895 -0.6512737E-01 2.124505 
1 1 1    4   37   40 o   7.2467   0.7279   0.5651   0.1052   0.6217   0.1529   0.5142   0.1450   7.6026   1.0057   6.8908   1.0525 0.7117476 1.455719 
1 1 1    4   37   41 o   3.1489   0.9227   0.0619   0.0956   0.0822   0.1332   0.0404   0.1375   3.2573   1.3171   3.0404   1.2925 0.2169681 1.845348 
1 1 1    4   37   42 o   6.1393   0.7404   0.4245   0.0888   0.4522   0.1257   0.3968   0.1255   6.4111   0.9802   5.8674   1.1099 0.5436740 1.480766 
1 1 1    4   37   43 o   6.5366   0.6403   0.4700   0.0836   0.4463   0.1168   0.4950   0.1199   6.3592   0.9181   6.7140   0.8927 -0.3548732 1.280568 
1 1 1    4   37   44 o   3.8995   0.8834   0.1857   0.0816   0.1196   0.1193   0.2437   0.1119   3.3447   1.2779   4.4543   1.2202 -1.109628 1.766873 
1 1 1    4   37   45 o   2.9137   0.8240   0.0713   0.0734   0.0481   0.1034   0.0948   0.1041   2.7413   1.1407   3.0860   1.1895 -0.3447759 1.648089 
1 1 1    4   37   46 o   7.0987   0.4653   0.5337   0.0646   0.4014   0.0895   0.6770   0.0932   6.1356   0.7294   8.0618   0.5779 -1.926258 0.9306099 
1 1 1    4   37   47 o   2.6678   0.7639   0.0397   0.0660  -0.0136   0.0902   0.1012   0.0970   2.2274   0.9934   3.1082   1.1609 -0.8808200 1.527890 
1 1 1    4   37   48 f   3.5418   0.7489   0.1466   0.0573   0.1307   0.0799   0.1634   0.0822   3.3581   1.0630   3.7256   1.0551 -0.3674736 1.497754 
1 1 1    4   37   49 o   3.1245   0.7352   0.1076   0.0547   0.0778   0.0757   0.1401   0.0791   2.7840   1.0288   3.4649   1.0507 -0.6809254 1.470467 
1 1 1    4   37   50 o   2.4215   0.6996   0.0311   0.0549  -0.0016   0.0751   0.0686   0.0804   2.1186   0.9286   2.7244   1.0468 -0.6058378 1.399282 
1 1 1    4   37   51 o   2.2549   0.6739   0.0081   0.0545  -0.0369   0.0761   0.0555   0.0781   1.9185   0.8773   2.5914   1.0231 -0.6729259 1.347704 
1 1 1    4   37   52 o   2.2304   0.6631   0.0137   0.0516  -0.0214   0.0721   0.0504   0.0738   1.9514   0.8786   2.5094   0.9933 -0.5580362 1.326140 
1 1 1    4   37   53 o   2.1598   0.6565   0.0081   0.0512  -0.0055   0.0708   0.0230   0.0742   2.0360   0.8967   2.2837   0.9590 -0.2477174 1.312914 
1 1 1    4   37   54 o   3.5588   0.5505   0.1416   0.0382   0.1593   0.0531   0.1227   0.0549   3.8166   0.7215   3.3010   0.8317 0.5155694 1.101052 
1 1 1    4   38    0 o   17.477   1.1016   3.1533   0.5364   3.1533   0.5364   3.1533   0.5364   17.477   1.5580   17.477   1.5580 0.000000 0.000000 
1 1 1    4   38    1 o   28.691   0.7005   8.2841   0.4017   8.6707   0.5770   7.9204   0.5596   29.342   0.9833   28.040   0.9979 1.301186 1.400951 
1 1 1    4   38    2 o   33.186   0.6335   11.078   0.4205   11.215   0.5955   10.942   0.5937   33.391   0.8917   32.980   0.9001 0.4107475 1.267041 
1 1 1    4   38    3 o   24.024   0.8480   5.8399   0.4064   5.9338   0.5579   5.7337   0.5932   24.240   1.1507   23.807   1.2459 0.4323235 1.695964 
1 1 1    4   38    4 o   11.688   1.6110   1.4635   0.3629   1.4989   0.5112   1.4275   0.5154   11.845   2.2393   11.530   2.3166 0.3146114 3.221988 
1 1 1    4   38    5 o   12.878   1.4337   1.7459   0.3560   1.4444   0.5037   2.0471   0.5034   11.618   2.2478   14.137   1.7804 -2.518556 2.867440 
1 1 1    4   38    6 o   9.0549   1.7993   0.8805   0.3455   1.1036   0.4929   0.6650   0.4843   10.076   2.4631   8.0339   2.6237 2.041855 3.598698 
1 1 1    4   38    7 o   27.118   0.7099   7.4093   0.3846   7.9050   0.5505   6.9365   0.5376   28.009   0.9827   26.228   1.0249 1.780523 1.419898 
1 1 1    4   38    8 o   22.876   0.8285   5.2968   0.3783   5.3902   0.5215   5.1931   0.5496   23.098   1.1289   22.654   1.2130 0.4440193 1.657028 
1 1 1    4   38    9 f   5.9707   1.7313   0.1424   0.3334   0.2747   0.4749   0.0137   0.4682   6.4097   2.5248   5.5316   2.3695 0.8781338 3.462559 
1 1 1    4   38   10 f   7.7384   1.7937   0.6073   0.3256   0.7647   0.4609   0.4504   0.4601   8.4458   2.5310   7.0310   2.5423 1.414823 3.587345 
1 1 1    4   38   11 o   12.106   1.3429   1.5112   0.3249   1.4894   0.4507   1.5349   0.4689   12.019   1.8750   12.192   1.9230 -0.1723928 2.685810 
1 1 1    4   38   12 o   13.013   1.2403   1.7418   0.3226   1.6946   0.4587   1.7880   0.4539   12.832   1.7873   13.194   1.7202 -0.3625145 2.480633 
1 1 1    4   38   13 o   44.007   0.4941   19.448   0.4348   19.933   0.6219   18.985   0.6082   44.543   0.6981   43.471   0.6995 1.072155 0.9882570 
1 1 1    4   38   14 o   30.425   0.6344   9.3502   0.3825   9.1907   0.5785   9.4742   0.5100   30.177   0.9584   30.674   0.8313 -0.4967480 1.268743 
1 1 1    4   38   15 o   18.990   0.8527   3.6659   0.3235   3.5359   0.4622   3.7908   0.4529   18.651   1.2392   19.328   1.1717 -0.6772957 1.705394 
1 1 1    4   38   16 o   31.192   0.6122   9.8070   0.3816   9.9774   0.5522   9.6511   0.5280   31.448   0.8779   30.937   0.8534 0.5109673 1.224342 
1 1 1    4   38   17 o   25.528   0.6910   6.5857   0.3520   6.0031   0.4892   7.2117   0.5070   24.350   1.0044   26.706   0.9493 -2.356331 1.382030 
1 1 1    4   38   18 o   7.3098   1.7185   0.5495   0.3014   0.7269   0.4221   0.3649   0.4305   8.1318   2.4188   6.4877   2.4417 1.644166 3.436956 
1 1 1    4   38   19 o   33.885   0.6426   11.598   0.4348   11.375   0.5961   11.853   0.6357   33.544   0.8885   34.225   0.9286 -0.6810722 1.285231 
1 1 1    4   38   20 o   15.317   1.1616   2.4469   0.3535   2.5395   0.4795   2.3368   0.5231   15.673   1.5296   14.960   1.7485 0.7133093 2.323139 
1 1 1    4   38   21 o   10.951   1.5704   1.3396   0.3344   1.5305   0.4495   1.1033   0.5003   12.054   1.8646   9.8488   2.5274 2.205365 3.140782 
1 1 1    4   38   22 o   10.118   1.4120   1.1320   0.2776   1.3606   0.3825   0.8776   0.4035   11.402   1.6775   8.8338   2.2717 2.568414 2.823905 
1 1 1    4   38   23 o   4.9883   1.4593   0.1114   0.2372   0.1018   0.3312   0.1216   0.3398   4.9266   2.0452   5.0501   2.0821 -0.1235795 2.918604 
1 1 1    4   38   24 o   27.225   0.5317   7.4919   0.2895   7.5281   0.4115   7.4564   0.4073   27.289   0.7540   27.161   0.7498 0.1286182 1.063327 
1 1 1    4   38   25 o   25.326   0.5043   6.4809   0.2554   6.2893   0.3598   6.6753   0.3625   24.946   0.7212   25.706   0.7051 -0.7600536 1.008595 
1 1 1    4   38   26 o   15.751   0.6712   2.5286   0.2113   2.6003   0.3063   2.4635   0.2918   15.960   0.9596   15.541   0.9388 0.4186563 1.342450 
1 1 1    4   38   27 o   18.553   0.5661   3.4990   0.2101   3.4883   0.2953   3.5100   0.2988   18.526   0.7971   18.580   0.8041 -0.5490875E-01 1.132238 
1 1 1    4   38   28 o   4.3743   1.2760   0.0819   0.1844  -0.0213   0.2577   0.1903   0.2640   3.9095   1.7166   4.8390   1.8884 -0.9294946 2.551963 
1 1 1    4   38   29 o   5.8548   1.3273   0.3758   0.1809   0.4994   0.2579   0.2560   0.2539   6.5947   1.8696   5.1150   1.8846 1.479705 2.654650 
1 1 1    4   38   30 o   9.6565   0.8728   0.9887   0.1673   0.9047   0.2444   1.0627   0.2295   9.2312   1.3236   10.082   1.1380 -0.8504171 1.745550 
1 1 1    4   38   31 o   5.4203   1.2517   0.3234   0.1585   0.4117   0.2296   0.2431   0.2189   5.9713   1.7858   4.8694   1.7544 1.101868 2.503391 
1 1 1    4   38   32 o   4.9833   1.2141   0.2441   0.1568   0.4188   0.2283   0.0880   0.2157   5.9793   1.7789   3.9873   1.6526 1.992025 2.428099 
1 1 1    4   38   33 f   5.3997   1.2031   0.3390   0.1470   0.2793   0.2134   0.3928   0.2027   5.0098   1.7393   5.7896   1.6626 -0.7797756 2.406103 
1 1 1    4   38   34 o   4.1582   1.1437   0.1525   0.1380   0.1067   0.1988   0.1952   0.1916   3.9243   1.6010   4.3920   1.6338 -0.4676838 2.287427 
1 1 1    4   38   35 o   2.8793   0.9455  -0.1241   0.1318  -0.0897   0.1932  -0.1541   0.1802   3.0397   1.3935   2.7188   1.2784 0.3209119 1.891080 
1 1 1    4   38   36 o   5.1026   1.1057   0.3070   0.1230   0.3382   0.1837   0.2815   0.1657   5.3110   1.5988   4.8943   1.5279 0.4166865 2.211465 
1 1 1    4   38   37 o   3.8722   1.0433   0.1449   0.1123   0.1138   0.1549   0.1793   0.1631   3.6405   1.4394   4.1039   1.5106 -0.4634454 2.086602 
1 1 1    4   38   38 o   2.9576   0.9239  -0.0034   0.1076   0.0191   0.1480  -0.0287   0.1568   3.0292   1.3154   2.8860   1.2977 0.1431301 1.847779 
1 1 1    4   38   39 o   6.6902   0.7306   0.4921   0.0975   0.4676   0.1325   0.5210   0.1440   6.5196   1.0165   6.8607   1.0498 -0.3410783 1.461262 
1 1 1    4   38   40 o   3.1235   0.8962   0.0513   0.0942  -0.0518   0.1306   0.1635   0.1362   2.4895   1.1430   3.7574   1.3806 -1.267863 1.792380 
1 1 1    4   38   41 o   6.9974   0.6084   0.5287   0.0846   0.4635   0.1132   0.6111   0.1274   6.5082   0.8700   7.4867   0.8507 -0.9784942 1.216795 
1 1 1    4   38   42 o   5.9076   0.7045   0.4020   0.0795   0.3210   0.1147   0.4771   0.1104   5.1892   1.1360   6.6259   0.8335 -1.436779 1.408972 
1 1 1    4   38   43 o   4.6484   0.7940   0.2583   0.0731   0.2736   0.1031   0.2428   0.1036   4.8078   1.0961   4.4889   1.1490 0.3188148 1.588025 
1 1 1    4   38   44 o   2.2283   0.7136  -0.0393   0.0702  -0.0902   0.0987   0.0126   0.0997   1.9747   0.9344   2.4819   1.0788 -0.5071528 1.427214 
1 1 1    4   38   45 o   2.8826   0.7726   0.0705   0.0656   0.0058   0.0938   0.1324   0.0918   2.3812   1.0406   3.3840   1.1422 -1.002786 1.545132 
1 1 1    4   38   46 o   2.3732   0.7156   0.0195   0.0599   0.0155   0.0846   0.0236   0.0849   2.3438   1.0057   2.4026   1.0182 -0.5880642E-01 1.431176 
1 1 1    4   38   47 f   2.2480   0.6874  -0.0017   0.0588  -0.0470   0.0833   0.0432   0.0830   1.9650   0.9066   2.5310   1.0336 -0.5659157 1.374899 
1 1 1    4   38   48 o   3.5222   0.7262   0.1437   0.0543   0.1277   0.0740   0.1622   0.0799   3.3248   1.0181   3.7197   1.0358 -0.3948655 1.452333 
1 1 1    4   38   49 o   4.1154   0.6164   0.1910   0.0491   0.1937   0.0689   0.1882   0.0701   4.1526   0.8590   4.0782   0.8842 0.7434416E-01 1.232733 
1 1 1    4   38   50 o   4.1338   0.6041   0.1915   0.0482   0.1867   0.0660   0.1971   0.0705   4.0851   0.8368   4.1825   0.8715 -0.9742785E-01 1.208184 
1 1 1    4   38   51 o   1.8756   0.5900  -0.0318   0.0469  -0.0841   0.0651   0.0249   0.0678   1.5242   0.7326   2.2270   0.9249 -0.7028164 1.179907 
1 1 1    4   38   52 o   3.3766   0.6002   0.1277   0.0405   0.1147   0.0547   0.1435   0.0602   3.1893   0.8437   3.5639   0.8539 -0.3745408 1.200404 
1 1 1    4   39    0 o   3.5150   1.6709  -0.1287   0.4556  -0.1287   0.4556  -0.1287   0.4556   3.5150   2.3630   3.5150   2.3630 0.000000 0.000000 
1 1 1    4   39    1 o   6.9895   1.7908   0.4472   0.3257   0.3394   0.4612   0.5544   0.4599   6.5483   2.5091   7.4307   2.5558 -0.8824601 3.581547 
1 1 1    4   39    2 o   14.728   1.1342   2.2405   0.3313   1.9270   0.4706   2.5485   0.4665   13.671   1.7211   15.784   1.4776 -2.113238 2.268358 
1 1 1    4   39    3 o   7.3238   1.7344   0.5163   0.3152   0.7971   0.4473   0.2391   0.4443   8.5427   2.4751   6.1049   2.4303 2.437805 3.468743 
1 1 1    4   39    4 o   21.075   0.8367   4.4525   0.3501   3.8079   0.4685   5.2675   0.5268   19.362   1.2099   22.788   1.1559 -3.425985 1.673323 
1 1 1    4   39    5 o   16.328   1.0750   2.7486   0.3487   2.5669   0.5125   2.9052   0.4757   15.795   1.6225   16.861   1.4108 -1.066607 2.150097 
1 1 1    4   39    6 o   25.856   0.6738   6.7528   0.3482   7.0834   0.4962   6.4320   0.4888   26.484   0.9368   25.228   0.9687 1.255642 1.347591 
1 1 1    4   39    7 o   14.653   1.0634   2.2033   0.3116   2.1611   0.4391   2.2460   0.4423   14.509   1.5132   14.796   1.4946 -0.2870541 2.126826 
1 1 1    4   39    8 o   18.334   0.8596   3.4181   0.3145   3.7413   0.4520   3.1148   0.4378   19.183   1.1782   17.485   1.2520 1.698399 1.719229 
1 1 1    4   39    9 o   20.500   0.8119   4.2678   0.3324   4.2118   0.4568   4.3309   0.4846   20.364   1.1215   20.635   1.1742 -0.2706642 1.623726 
1 1 1    4   39   10 o   27.760   0.6312   7.7658   0.3500   8.2715   0.5094   7.3134   0.4817   28.615   0.8901   26.905   0.8952 1.709763 1.262403 
1 1 1    4   39   11 o   6.8041   1.7304   0.4310   0.3041   0.5770   0.4427   0.3005   0.4184   7.4316   2.5083   6.1766   2.3843 1.254940 3.460723 
1 1 1    4   39   12 o   8.5801   1.6506   0.8239   0.2942   0.6695   0.4297   0.9601   0.4036   7.8371   2.4633   9.3231   2.1977 -1.486053 3.301189 
1 1 1    4   39   13 o   9.7355   1.5509   1.0472   0.2949   1.0127   0.4159   1.0820   0.4183   9.5651   2.2157   9.9060   2.1706 -0.3408298 3.101714 
1 1 1    4   39   14 o   9.1551   1.5230   0.8987   0.2990   1.4233   0.4351   0.4294   0.4115   11.638   1.8692   6.6727   2.4051 4.964799 3.046067 
1 1 1    4   39   15 o   18.568   0.8465   3.5201   0.3139   3.7945   0.4506   3.2613   0.4375   19.280   1.1684   17.857   1.2251 1.423801 1.692933 
1 1 1    4   39   16 o   12.773   1.1370   1.7112   0.2879   1.4913   0.4130   1.9193   0.4017   11.929   1.7309   13.618   1.4749 -1.689512 2.274083 
1 1 1    4   39   17 o   20.231   0.7309   4.1725   0.2954   4.0288   0.4238   4.3081   0.4119   19.881   1.0658   20.581   1.0006 -0.7006512 1.461882 
1 1 1    4   39   18 o   20.765   0.6197   4.3694   0.2573   4.2884   0.3585   4.4554   0.3694   20.568   0.8714   20.961   0.8812 -0.3933716 1.239321 
1 1 1    4   39   19 o   5.8748   1.5018   0.3283   0.2290   0.4059   0.3228   0.2497   0.3249   6.2561   2.1420   5.4935   2.1057 0.7625394 3.003685 
1 1 1    4   39   20 o   5.6741   1.4160   0.2839   0.2144   0.4988   0.3047   0.0731   0.3017   6.7284   2.0660   4.6199   1.9369 2.108499 2.831998 
1 1 1    4   39   21 o   6.7148   1.4352   0.5001   0.2090   0.5078   0.2990   0.4928   0.2922   6.7610   2.0408   6.6686   2.0184 0.9234381E-01 2.870365 
1 1 1    4   39   22 o   16.384   0.6616   2.7317   0.2163   3.0023   0.3148   2.4897   0.2977   17.157   0.9174   15.611   0.9536 1.545447 1.323238 
1 1 1    4   39   23 o   8.6233   1.2221   0.8261   0.2034   0.9061   0.2893   0.7480   0.2860   9.0795   1.6542   8.1670   1.7993 0.9124489 2.444117 
1 1 1    4   39   24 o   23.092   0.5205   5.4186   0.2403   5.4778   0.3369   5.3573   0.3429   23.225   0.7252   22.958   0.7467 0.2673416 1.040917 
1 1 1    4   39   25 f   17.516   0.6167   3.1238   0.2154   2.8869   0.2914   3.4091   0.3198   16.790   0.8678   18.241   0.8766 -1.451143 1.233498 
1 1 1    4   39   26 f   5.0589   1.3643   0.2294   0.1959   0.3192   0.2715   0.1319   0.2828   5.4907   1.9562   4.6271   1.9023 0.8635917 2.728608 
1 1 1    4   39   27 o   4.1968   1.2479   0.0764   0.1785   0.1172   0.2389   0.0249   0.2685   4.2977   1.7544   4.0959   1.7751 0.2017975 2.495808 
1 1 1    4   39   28 o   4.3699   1.1960   0.1211   0.1635  -0.0753   0.2350   0.3054   0.2276   3.4868   1.5770   5.2530   1.7987 -1.766174 2.392082 
1 1 1    4   39   29 o   4.8773   1.2123   0.2492   0.1511   0.1499   0.2145   0.3471   0.2130   4.2762   1.6928   5.4784   1.7359 -1.202246 2.424645 
1 1 1    4   39   30 o   3.6250   1.0981   0.0266   0.1456  -0.0665   0.2162   0.1038   0.1969   3.3345   1.5101   3.9154   1.5946 -0.5808420 2.196222 
1 1 1    4   39   31 o   7.4849   0.9442   0.6313   0.1361   0.5233   0.1973   0.7293   0.1880   6.7197   1.5059   8.2501   1.1396 -1.530345 1.888474 
1 1 1    4   39   32 o   7.2897   0.8974   0.5892   0.1279   0.5843   0.1853   0.5937   0.1766   7.1832   1.3400   7.3963   1.1940 -0.2130704 1.794762 
1 1 1    4   39   33 o   7.7625   0.8330   0.6698   0.1233   0.5244   0.1746   0.8145   0.1742   6.7760   1.3361   8.7491   0.9953 -1.973066 1.666088 
1 1 1    4   39   34 o   5.3258   0.9871   0.3306   0.1138   0.4927   0.1639   0.1799   0.1580   6.5566   1.2963   4.0949   1.4890 2.461711 1.974157 
1 1 1    4   39   35 o   5.7077   0.9611   0.3966   0.1103   0.2857   0.1623   0.4916   0.1503   4.8417   1.5122   6.5737   1.1866 -1.732029 1.922186 
1 1 1    4   39   36 o   2.9216   0.8906   0.0062   0.0992   0.0913   0.1382  -0.0842   0.1424   3.3289   1.3435   2.5143   1.1696 0.8145761 1.781258 
1 1 1    4   39   37 o   2.7058   0.8541  -0.0102   0.0944  -0.0132   0.1304  -0.0069   0.1368   2.6630   1.1908   2.7486   1.2247 -0.8563542E-01 1.708141 
1 1 1    4   39   38 o   3.4830   0.9307   0.1289   0.0921   0.1898   0.1291   0.0657   0.1314   3.9176   1.3532   3.0484   1.2782 0.8692443 1.861498 
1 1 1    4   39   39 o   2.8173   0.8632   0.0237   0.0910  -0.0209   0.1276   0.0698   0.1297   2.5725   1.1629   3.0621   1.2759 -0.4895854 1.726376 
1 1 1    4   39   40 o   3.1487   0.8835   0.0936   0.0830   0.0819   0.1164   0.1057   0.1185   3.0596   1.2338   3.2379   1.2650 -0.1783028 1.767045 
1 1 1    4   39   41 o   2.6988   0.8142   0.0327   0.0778   0.0169   0.1099   0.0485   0.1100   2.6030   1.1321   2.7946   1.1705 -0.1916053 1.628381 
1 1 1    4   39   42 o   2.5568   0.7802   0.0116   0.0745   0.0582   0.1057  -0.0346   0.1050   2.8272   1.1625   2.2865   1.0409 0.5407279 1.560430 
1 1 1    4   39   43 o   6.1053   0.5363   0.3902   0.0643   0.3018   0.0848   0.5098   0.0986   5.2860   0.8021   6.9246   0.7121 -1.638591 1.072572 
1 1 1    4   39   44 o   2.3013   0.7250  -0.0116   0.0676  -0.0180   0.0935  -0.0047   0.0978   2.2405   1.0049   2.3621   1.0454 -0.1215324 1.450071 
1 1 1    4   39   45 o   3.5772   0.7916   0.1512   0.0629   0.1469   0.0883   0.1556   0.0895   3.5313   1.1175   3.6232   1.1216 -0.9186101E-01 1.583268 
1 1 1    4   39   46 o   2.7348   0.7585   0.0656   0.0602   0.0671   0.0799   0.0635   0.0915   2.7071   1.0424   2.7626   1.1021 -0.5555940E-01 1.517006 
1 1 1    4   39   47 o   2.0278   0.6451  -0.0232   0.0553  -0.0091   0.0782  -0.0372   0.0782   2.1089   0.9340   1.9468   0.8900 0.1621121 1.290125 
1 1 1    4   39   48 f   2.3272   0.6766   0.0319   0.0506   0.0345   0.0696   0.0289   0.0738   2.3273   0.9478   2.3271   0.9658 0.1516342E-03 1.353176 
1 1 1    4   39   49 o   2.5400   0.6574   0.0626   0.0437   0.0550   0.0600   0.0712   0.0636   2.4375   0.9129   2.6425   0.9462 -0.2049816 1.314834 
1 1 1    4   39   50 o   2.7819   0.6254   0.0854   0.0391   0.0870   0.0537   0.0835   0.0570   2.8010   0.8688   2.7629   0.8997 0.3811479E-01 1.250735 
1 1 1    4   40    0 o   4.4790   1.8480   0.2734   0.3814   0.2734   0.3814   0.2734   0.3814   4.4790   2.6135   4.4790   2.6135 0.000000 0.000000 
1 1 1    4   40    1 o   6.9010   1.6777   0.4892   0.2798   0.5001   0.4116   0.4799   0.3814   6.9806   2.4160   6.8214   2.3284 0.1592870 3.355375 
1 1 1    4   40    2 o   17.855   0.7860   3.2514   0.2799   3.5402   0.3972   2.9668   0.3944   18.656   1.0646   17.053   1.1565 1.603437 1.571900 
1 1 1    4   40    3 o   13.029   1.0812   1.7574   0.2817   1.8019   0.4026   1.7148   0.3943   13.192   1.5261   12.867   1.5320 0.3244219 2.162437 
1 1 1    4   40    4 o   25.638   0.6136   6.6494   0.3146   6.5128   0.4445   6.7866   0.4453   25.371   0.8760   25.904   0.8595 -0.5334759 1.227214 
1 1 1    4   40    5 o   16.489   0.8296   2.7710   0.2730   3.0340   0.3956   2.5317   0.3773   17.242   1.1471   15.736   1.1988 1.506435 1.659179 
1 1 1    4   40    6 o   21.916   0.7256   4.9383   0.3060   4.6725   0.4992   5.0983   0.3872   21.385   1.1672   22.447   0.8625 -1.061514 1.451299 
1 1 1    4   40    7 o   11.540   1.1680   1.3810   0.2678   1.6227   0.3955   1.1764   0.3638   12.486   1.5837   10.595   1.7171 1.891185 2.335909 
1 1 1    4   40    8 o   22.087   0.6649   4.9565   0.2933   4.7867   0.4207   5.1172   0.4092   21.709   0.9689   22.466   0.9108 -0.7570972 1.329772 
1 1 1    4   40    9 o   8.5369   1.5223   0.8169   0.2628   0.6529   0.3711   0.9818   0.3721   7.6560   2.2663   9.4178   2.0332 -1.761885 3.044664 
1 1 1    4   40   10 o   6.4276   1.6680   0.3882   0.2869   0.2393   0.4202   0.5183   0.3928   5.8773   2.3548   6.9778   2.3629 -1.100501 3.335923 
1 1 1    4   40   11 o   33.252   0.4996   11.165   0.3320   10.820   0.4724   11.502   0.4668   32.738   0.7215   33.766   0.6913 -1.028149 0.9991933 
1 1 1    4   40   12 o   13.065   0.9625   1.7657   0.2514   1.8384   0.3609   1.6972   0.3504   13.328   1.3539   12.802   1.3685 0.5264959 1.925047 
1 1 1    4   40   13 o   10.747   1.1093   1.2041   0.2377   1.3322   0.3509   1.0954   0.3232   11.277   1.5559   10.218   1.5815 1.059191 2.218587 
1 1 1    4   40   14 o   24.545   0.4970   6.0856   0.2439   5.9017   0.3440   6.2716   0.3459   24.168   0.7117   24.921   0.6940 -0.7522945 0.9940613 
1 1 1    4   40   15 f   11.743   0.9144   1.4300   0.2143   1.3253   0.3024   1.5357   0.3039   11.297   1.3383   12.190   1.2464 -0.8936167 1.828789 
1 1 1    4   40   16 o   6.8558   1.3976   0.5201   0.2069   0.6737   0.2981   0.3774   0.2874   7.7377   1.9307   5.9738   2.0212 1.763862 2.795198 
1 1 1    4   40   17 o   8.1820   1.2454   0.7448   0.1979   0.7389   0.2813   0.7505   0.2785   8.1434   1.7762   8.2206   1.7463 -0.7724476E-01 2.490856 
1 1 1    4   40   18 o   15.886   0.6401   2.5798   0.2033   2.5950   0.2924   2.5655   0.2828   15.927   0.9179   15.846   0.8923 0.8119678E-01 1.280188 
1 1 1    4   40   19 o   13.942   0.7008   1.9978   0.1952   2.1351   0.2809   1.8696   0.2714   14.411   0.9747   13.473   1.0071 0.9381943 1.401503 
1 1 1    4   40   20 o   4.5000   1.2872   0.1251   0.1816   0.1976   0.2598   0.0558   0.2539   4.8371   1.8764   4.1629   1.7626 0.6742382 2.574395 
1 1 1    4   40   21 o   12.376   0.7312   1.5861   0.1795   1.3376   0.2489   1.8555   0.2592   11.339   1.0976   13.414   0.9662 -2.074440 1.462312 
1 1 1    4   40   22 f   7.3480   1.1743   0.6130   0.1693   0.7195   0.2420   0.5108   0.2369   8.0303   1.5625   6.6656   1.7535 1.364671 2.348619 
1 1 1    4   40   23 o   3.9527   1.1770   0.0407   0.1634  -0.0748   0.2316   0.1551   0.2305   3.4756   1.5691   4.4298   1.7547 -0.9541652 2.353946 
1 1 1    4   40   24 o   10.782   0.7627   1.2211   0.1638   1.2075   0.2418   1.2326   0.2227   10.702   1.1296   10.862   1.0250 -0.1600447 1.525349 
1 1 1    4   40   25 o   4.4498   1.2074   0.1827   0.1509   0.1684   0.2146   0.1967   0.2123   4.3747   1.7037   4.5249   1.7114 -0.1502104 2.414795 
1 1 1    4   40   26 o   6.7439   1.0853   0.5245   0.1432   0.5144   0.2046   0.5342   0.2004   6.6648   1.5608   6.8230   1.5084 -0.1582117 2.170597 
1 1 1    4   40   27 o   4.0311   1.1534   0.1216   0.1443   0.1240   0.1989   0.1190   0.2097   4.0155   1.6156   4.0467   1.6465 -0.3121710E-01 2.306744 
1 1 1    4   40   28 o   4.3693   1.1751   0.1716   0.1473   0.0659   0.2030   0.2893   0.2142   3.7316   1.5777   5.0070   1.7420 -1.275383 2.350259 
1 1 1    4   40   29 o   7.2143   1.0176   0.6012   0.1415   0.5970   0.1950   0.6059   0.2056   7.2113   1.4021   7.2173   1.4753 -0.5995274E-02 2.035270 
1 1 1    4   40   30 o   4.9705   1.1198   0.2887   0.1331   0.4085   0.1856   0.1620   0.1909   5.8238   1.5610   4.1171   1.6060 1.706662 2.239630 
1 1 1    4   40   31 o   3.5019   1.0259   0.0764   0.1179   0.0440   0.1619   0.1130   0.1722   3.2852   1.3998   3.7186   1.5002 -0.4334331 2.051810 
1 1 1    4   40   32 o   3.3587   1.0107   0.0528   0.1208   0.0972   0.1611  -0.0042   0.1826   3.5296   1.4409   3.1878   1.4177 0.3417771 2.021399 
1 1 1    4   40   33 o   8.6703   0.5919   0.8028   0.1026   0.7834   0.1467   0.8214   0.1434   8.5542   0.8575   8.7865   0.8162 -0.2322960 1.183840 
1 1 1    4   40   34 o   7.0534   0.7474   0.5751   0.0993   0.4811   0.1507   0.6471   0.1320   6.3647   1.2279   7.7420   0.8525 -1.377352 1.494856 
1 1 1    4   40   35 o   5.0066   0.8670   0.3073   0.0861   0.3121   0.1188   0.3020   0.1250   5.0757   1.1898   4.9376   1.2613 0.1381297 1.733943 
1 1 1    4   40   36 o   6.0513   0.7041   0.4176   0.0817   0.5098   0.1167   0.3290   0.1144   6.8360   0.8537   5.2666   1.1199 1.569453 1.408221 
1 1 1    4   40   37 o   3.8666   0.8992   0.1822   0.0800   0.1766   0.1063   0.1893   0.1214   3.8159   1.2281   3.9174   1.3137 -0.1014383 1.798313 
1 1 1    4   40   38 o   3.9166   0.8412   0.1860   0.0718   0.2004   0.1011   0.1713   0.1021   4.0650   1.1764   3.7682   1.2026 0.2968559 1.682310 
1 1 1    4   40   39 o   6.0935   0.5404   0.3981   0.0658   0.3896   0.0916   0.4072   0.0947   6.0285   0.7597   6.1586   0.7687 -0.1301517 1.080700 
1 1 1    4   40   40 o   6.7814   0.4602   0.4853   0.0620   0.4184   0.0870   0.5543   0.0883   6.2831   0.6921   7.2797   0.6067 -0.9966931 0.9203863 
1 1 1    4   40   41 o   2.5183   0.7401   0.0224   0.0646   0.0820   0.0928  -0.0337   0.0900   2.9197   1.1236   2.1170   0.9636 0.8027096 1.480192 
1 1 1    4   40   42 o   2.6785   0.7396   0.0554   0.0597   0.0117   0.0840   0.0998   0.0847   2.3128   0.9976   3.0442   1.0921 -0.7314169 1.479132 
1 1 1    4   40   43 o   2.3617   0.6866   0.0070   0.0578   0.0856   0.0822  -0.0696   0.0812   2.8950   1.0712   1.8284   0.8593 1.066576 1.373230 
1 1 1    4   40   44 o   2.5433   0.7250   0.0476   0.0568   0.0417   0.0801   0.0534   0.0805   2.4929   1.0166   2.5937   1.0340 -0.1007979 1.450045 
1 1 1    4   40   45 o   3.2851   0.6755   0.1224   0.0495   0.0744   0.0702   0.1697   0.0697   2.7169   0.9923   3.8534   0.9167 -1.136435 1.350906 
1 1 1    4   40   46 o   2.0250   0.6234  -0.0091   0.0492  -0.0511   0.0703   0.0311   0.0688   1.7597   0.8199   2.2903   0.9393 -0.5306435 1.246801 
1 1 1    4   40   47 o   2.2227   0.6393   0.0306   0.0446   0.0357   0.0623   0.0253   0.0638   2.2612   0.9065   2.1842   0.9018 0.7701182E-01 1.278626 
1 1 1    4   40   48 o   2.8298   0.6197   0.0878   0.0397   0.1133   0.0563   0.0626   0.0559   3.1658   0.8650   2.4937   0.8877 0.6721096 1.239452 
1 1 1    4   41    0 o   16.808   0.7167   2.8863   0.3381   2.8863   0.3381   2.8863   0.3381   16.808   1.0135   16.808   1.0135 0.000000 0.000000 
1 1 1    4   41    1 o   15.563   0.7780   2.4801   0.2417   2.7092   0.3494   2.2699   0.3347   16.260   1.0743   14.866   1.1256 1.394086 1.555994 
1 1 1    4   41    2 o   17.297   0.7193   3.0585   0.2488   3.1488   0.3531   2.9696   0.3506   17.555   1.0057   17.039   1.0287 0.5154533 1.438600 
1 1 1    4   41    3 o   4.8827   1.4308   0.0889   0.2355   0.2302   0.3266  -0.0640   0.3399   5.3823   2.1005   4.3831   1.9434 0.9991770 2.861599 
1 1 1    4   41    4 o   4.4725   1.3698   0.0007   0.2275   0.0613   0.3177  -0.0631   0.3258   4.6541   1.9711   4.2910   1.9026 0.3630657 2.739526 
1 1 1    4   41    5 o   6.4098   1.4775   0.4201   0.2312   0.1946   0.3221   0.6598   0.3321   5.2014   2.0697   7.6182   2.1091 -2.416762 2.954973 
1 1 1    4   41    6 o   7.4487   1.4109   0.6295   0.2240   0.3986   0.3204   0.8502   0.3133   6.1571   2.1316   8.7403   1.8490 -2.583212 2.821837 
1 1 1    4   41    7 o   4.1413   1.3120  -0.1084   0.2292  -0.2819   0.3475   0.0252   0.3049   3.8531   1.8044   4.4295   1.9052 -0.5764465 2.624065 
1 1 1    4   41    8 o   5.9478   1.4800   0.3665   0.2191   0.3907   0.3155   0.3439   0.3044   6.0830   2.1145   5.8126   2.0712 0.2703328 2.959911 
1 1 1    4   41    9 o   7.6342   1.3239   0.6602   0.2033   0.8162   0.2882   0.5055   0.2869   8.5770   1.7409   6.6913   1.9952 1.885728 2.647894 
1 1 1    4   41   10 o   16.215   0.6372   2.6880   0.2065   2.7115   0.2879   2.6630   0.2965   16.295   0.8833   16.135   0.9187 0.1603050 1.274432 
1 1 1    4   41   11 o   10.195   0.9525   1.0931   0.1942   1.0982   0.2739   1.0879   0.2754   10.222   1.3399   10.169   1.3542 0.5330181E-01 1.904986 
1 1 1    4   41   12 o   11.284   0.8552   1.3354   0.1899   1.6306   0.2722   1.0556   0.2650   12.552   1.0843   10.017   1.3229 2.534972 1.710477 
1 1 1    4   41   13 o   10.554   0.9176   1.1845   0.1913   1.0348   0.2796   1.3162   0.2623   9.8700   1.4163   11.238   1.1671 -1.367517 1.835213 
1 1 1    4   41   14 o   12.457   0.7361   1.6094   0.1830   1.7082   0.2564   1.5068   0.2612   12.865   0.9964   12.049   1.0838 0.8162346 1.472238 
1 1 1    4   41   15 o   13.873   0.6513   1.9775   0.1806   1.8671   0.2514   2.0952   0.2595   13.468   0.9334   14.277   0.9087 -0.8097153 1.302633 
1 1 1    4   41   16 o   4.5597   1.2712   0.1566   0.1730   0.0814   0.2425   0.2345   0.2469   4.1736   1.7423   4.9459   1.8515 -0.7723293 2.542365 
1 1 1    4   41   17 o   5.3702   1.2925   0.3151   0.1671   0.2691   0.2364   0.3611   0.2362   5.0878   1.8239   5.6527   1.8318 -0.5649009 2.584981 
1 1 1    4   41   18 o   5.6323   1.2409   0.3573   0.1583   0.2605   0.2210   0.4593   0.2269   4.9733   1.7655   6.2912   1.7441 -1.317908 2.481713 
1 1 1    4   41   19 o   9.1663   0.8363   0.8913   0.1525   1.0022   0.2181   0.7851   0.2134   9.7524   1.1184   8.5802   1.2436 1.172236 1.672506 
1 1 1    4   41   20 o   5.6300   1.2104   0.3683   0.1483   0.3842   0.2090   0.3522   0.2106   5.7446   1.7007   5.5153   1.7226 0.2293363 2.420731 
1 1 1    4   41   21 o   7.0157   1.0494   0.5605   0.1427   0.5996   0.2034   0.5227   0.2001   7.2826   1.4479   6.7487   1.5194 0.5339546 2.098807 
1 1 1    4   41   22 o   8.3282   0.8332   0.7477   0.1375   0.6412   0.1952   0.8525   0.1937   7.6917   1.2690   8.9646   1.0802 -1.272894 1.666452 
1 1 1    4   41   23 o   6.1098   1.0771   0.4383   0.1323   0.3661   0.1893   0.5074   0.1851   5.5683   1.6090   6.6514   1.4322 -1.083121 2.154110 
1 1 1    4   41   24 o   5.9277   1.0557   0.4035   0.1305   0.5882   0.1928   0.2475   0.1773   7.1808   1.3923   4.6746   1.5873 2.506167 2.111389 
1 1 1    4   41   25 o   5.5089   1.0649   0.3581   0.1223   0.4326   0.1746   0.2862   0.1715   6.0810   1.4534   4.9369   1.5568 1.144106 2.129841 
1 1 1    4   41   26 o   6.2443   0.9700   0.4508   0.1183   0.5469   0.1713   0.3631   0.1636   6.9453   1.2815   5.5433   1.4564 1.401972 1.939928 
1 1 1    4   41   27 o   4.6134   1.0790   0.2504   0.1157   0.2531   0.1593   0.2474   0.1683   4.6344   1.5048   4.5924   1.5467 0.4195547E-01 2.157931 
1 1 1    4   41   28 o   6.0702   0.9209   0.4289   0.1083   0.4574   0.1591   0.4043   0.1478   6.2553   1.3135   5.8851   1.2911 0.3702579 1.841803 
1 1 1    4   41   29 o   3.5889   0.9860   0.1224   0.1026   0.1616   0.1453   0.0835   0.1448   3.8468   1.4243   3.3311   1.3638 0.5156951 1.971939 
1 1 1    4   41   30 o   3.9591   0.9801   0.1849   0.0960   0.1804   0.1357   0.1894   0.1359   3.9230   1.3843   3.9953   1.3879 -0.7230496E-01 1.960221 
1 1 1    4   41   31 o   4.1183   0.9802   0.1937   0.0983   0.1118   0.1288   0.3080   0.1522   3.3522   1.3166   4.8844   1.4524 -1.532275 1.960300 
1 1 1    4   41   32 o   2.9742   0.8806   0.0384   0.0948   0.1314   0.1296  -0.0686   0.1389   3.4650   1.3293   2.4834   1.1552 0.9816306 1.761160 
1 1 1    4   41   33 o   4.5888   0.9333   0.2665   0.0917   0.2165   0.1304   0.3155   0.1289   4.1406   1.3613   5.0370   1.2772 -0.8963981 1.866670 
1 1 1    4   41   34 o   2.3494   0.7636  -0.0613   0.0843   0.0052   0.1177  -0.1313   0.1208   2.6104   1.1522   2.0884   1.0024 0.5219920 1.527227 
1 1 1    4   41   35 o   4.1873   0.8696   0.2154   0.0777   0.2278   0.1113   0.2037   0.1084   4.2998   1.2309   4.0749   1.2288 0.2248182 1.739281 
1 1 1    4   41   36 o   2.5861   0.7921   0.0063   0.0789   0.0659   0.1076  -0.0631   0.1160   2.8926   1.1785   2.2795   1.0586 0.6130681 1.584145 
1 1 1    4   41   37 o   3.5906   0.8412   0.1502   0.0731   0.0970   0.1041   0.2022   0.1028   3.1037   1.1911   4.0775   1.1883 -0.9738307 1.682492 
1 1 1    4   41   38 o   7.1686   0.4530   0.5407   0.0647   0.5344   0.0956   0.5460   0.0878   7.1125   0.6722   7.2247   0.6074 -0.1122622 0.9059188 
1 1 1    4   41   39 o   3.0163   0.7879   0.0948   0.0629   0.0889   0.0877   0.1010   0.0902   2.9549   1.1039   3.0776   1.1247 -0.1227467 1.575882 
1 1 1    4   41   40 o   2.4300   0.7093   0.0223   0.0590  -0.0310   0.0832   0.0761   0.0836   2.0452   0.9297   2.8148   1.0714 -0.7695913 1.418564 
1 1 1    4   41   41 o   2.1725   0.6736  -0.0014   0.0561   0.0043   0.0795  -0.0070   0.0791   2.2110   0.9621   2.1340   0.9430 0.7704234E-01 1.347196 
1 1 1    4   41   42 o   1.9629   0.6220  -0.0252   0.0513  -0.0573   0.0708   0.0103   0.0744   1.7346   0.8127   2.1911   0.9418 -0.4564949 1.243921 
1 1 1    4   41   43 o   4.1583   0.5523   0.1884   0.0449   0.1653   0.0621   0.2136   0.0650   3.8396   0.8324   4.4770   0.7261 -0.6374183 1.104584 
1 1 1    4   41   44 o   2.4130   0.6384   0.0442   0.0439   0.0053   0.0597   0.0899   0.0647   1.9608   0.8432   2.8652   0.9589 -0.9043986 1.276886 
1 1 1    4   41   45 o   2.1142   0.5761   0.0130   0.0402   0.0783   0.0569  -0.0523   0.0569   2.6938   0.8991   1.5345   0.7206 1.159282 1.152248 
1 1 1    4   41   46 o   2.6156   0.6013   0.0673   0.0394   0.0215   0.0551   0.1152   0.0563   2.0393   0.8390   3.1919   0.8615 -1.152542 1.202556 
1 1 1    4   42    0 o   21.201   0.5541   4.5598   0.3313   4.5598   0.3313   4.5598   0.3313   21.201   0.7837   21.201   0.7837 0.000000 0.000000 
1 1 1    4   42    1 o   6.6720   1.5319   0.4927   0.2343   0.6961   0.3688   0.3550   0.3034   7.5839   2.2622   5.7600   2.0663 1.823945 3.063850 
1 1 1    4   42    2 o   13.155   0.9121   1.8642   0.2345   1.5368   0.3466   2.1407   0.3185   11.978   1.4470   14.333   1.1109 -2.355704 1.824253 
1 1 1    4   42    3 o   12.780   0.8592   1.7509   0.2144   1.4257   0.3161   2.0283   0.2919   11.576   1.3651   13.983   1.0437 -2.406673 1.718355 
1 1 1    4   42    4 o   7.9689   1.3276   0.7497   0.2095   0.6037   0.3120   0.8696   0.2827   7.1366   2.0669   8.8012   1.6668 -1.664602 2.655285 
1 1 1    4   42    5 o   6.5082   1.3231   0.4879   0.1811   0.4478   0.2470   0.5346   0.2663   6.2402   1.8493   6.7763   1.8927 -0.5361733 2.646169 
1 1 1    4   42    6 o   5.7279   1.3048   0.3181   0.1866   0.0900   0.2493   0.6085   0.2813   4.2502   1.7699   7.2057   1.9177 -2.955461 2.609630 
1 1 1    4   42    7 o   5.4816   1.2808   0.3120   0.1778   0.5069   0.2488   0.1085   0.2542   6.6091   1.8238   4.3541   1.7987 2.254998 2.561529 
1 1 1    4   42    8 o   3.8351   1.2007  -0.0696   0.1918  -0.2658   0.2856   0.0913   0.2587   3.3721   1.5925   4.2981   1.7974 -0.9260178 2.401448 
1 1 1    4   42    9 o   10.690   0.8252   1.2104   0.1752   1.3088   0.2418   1.1016   0.2543   11.189   1.0805   10.191   1.2476 0.9974165 1.650453 
1 1 1    4   42   10 o   6.2383   1.2185   0.4516   0.1637   0.2960   0.2339   0.6012   0.2293   5.2175   1.8197   7.2591   1.6210 -2.041546 2.437055 
1 1 1    4   42   11 o   10.589   0.7981   1.1797   0.1666   0.9378   0.2294   1.4499   0.2424   9.3950   1.2206   11.782   1.0286 -2.387469 1.596241 
1 1 1    4   42   12 o   3.7850   1.1493   0.0272   0.1581   0.0859   0.2228  -0.0324   0.2243   4.0234   1.6744   3.5467   1.5748 0.4766340 2.298569 
1 1 1    4   42   13 o   9.1775   0.8576   0.8964   0.1557   1.0789   0.2267   0.7334   0.2141   10.101   1.1219   8.2535   1.2973 1.847919 1.715127 
1 1 1    4   42   14 o   6.2041   1.1549   0.4482   0.1485   0.3294   0.2078   0.5721   0.2123   5.3464   1.7169   7.0617   1.5453 -1.715262 2.309897 
1 1 1    4   42   15 o   3.4345   1.0683  -0.0112   0.1428   0.0246   0.2000  -0.0484   0.2039   3.5649   1.5382   3.3042   1.4830 0.2607560 2.136701 
1 1 1    4   42   16 o   4.3307   1.1744   0.1739   0.1429   0.1355   0.1981   0.2156   0.2065   4.0833   1.6236   4.5780   1.6974 -0.4947920 2.348854 
1 1 1    4   42   17 o   6.6621   1.0336   0.5106   0.1340   0.5313   0.1885   0.4895   0.1905   6.8196   1.4281   6.5047   1.4947 0.3148952 2.067220 
1 1 1    4   42   18 o   3.6857   1.0832   0.0755   0.1325   0.0427   0.1881   0.1078   0.1866   3.5283   1.5062   3.8430   1.5571 -0.3146846 2.166401 
1 1 1    4   42   19 o   5.3927   1.0886   0.3421   0.1281   0.2315   0.1815   0.4519   0.1809   4.5633   1.6020   6.2222   1.4745 -1.658907 2.177275 
1 1 1    4   42   20 o   7.6621   0.8079   0.6362   0.1235   0.5956   0.1759   0.6757   0.1735   7.3967   1.1887   7.9275   1.0944 -0.5308185 1.615793 
1 1 1    4   42   21 o   6.9672   0.8793   0.5434   0.1181   0.6847   0.1705   0.4131   0.1637   7.9796   1.0682   5.9548   1.3969 2.024771 1.758509 
1 1 1    4   42   22 o   3.8251   1.0506   0.1361   0.1152   0.1407   0.1655   0.1319   0.1605   3.8644   1.4980   3.7858   1.4736 0.7852983E-01 2.101290 
1 1 1    4   42   23 o   3.4285   0.9984   0.0766   0.1111   0.0413   0.1558   0.1131   0.1584   3.2197   1.3727   3.6373   1.4501 -0.4175372 1.996767 
1 1 1    4   42   24 o   5.4879   0.9772   0.3605   0.1073   0.3894   0.1553   0.3341   0.1485   5.7057   1.3749   5.2701   1.3889 0.4356256 1.954322 
1 1 1    4   42   25 o   8.8964   0.5588   0.8361   0.0992   0.7657   0.1378   0.9120   0.1430   8.4947   0.8108   9.2980   0.7691 -0.8033419 1.117579 
1 1 1    4   42   26 o   3.4500   0.9575   0.1145   0.0968   0.0961   0.1354   0.1337   0.1385   3.3184   1.3338   3.5816   1.3742 -0.2631364 1.915051 
1 1 1    4   42   27 o   7.7402   0.6382   0.6545   0.0983   0.5760   0.1369   0.7379   0.1412   7.2284   0.9471   8.2520   0.8558 -1.023631 1.276474 
1 1 1    4   42   28 o   3.1173   0.8881   0.0737   0.0888   0.0034   0.1244   0.1469   0.1269   2.6594   1.1778   3.5752   1.3296 -0.9157238 1.776197 
1 1 1    4   42   29 o   8.3208   0.5006   0.7366   0.0832   0.7681   0.1164   0.7038   0.1189   8.5194   0.6833   8.1222   0.7318 0.3971910 1.001243 
1 1 1    4   42   30 o   2.7281   0.8321   0.0170   0.0867   0.0787   0.1135  -0.0694   0.1342   3.0197   1.2180   2.4364   1.1342 0.5832522 1.664291 
1 1 1    4   42   31 o   2.6981   0.8102   0.0352   0.0764   0.0507   0.1080   0.0197   0.1081   2.7937   1.1643   2.6025   1.1270 0.1911359 1.620422 
1 1 1    4   42   32 o   2.4369   0.7587  -0.0241   0.0753   0.0624   0.1093  -0.1023   0.1039   2.8816   1.1834   1.9922   0.9498 0.8894070 1.517367 
1 1 1    4   42   33 o   2.7619   0.7955   0.0498   0.0713   0.0968   0.1006   0.0025   0.1011   3.0861   1.1750   2.4376   1.0727 0.6484673 1.591024 
1 1 1    4   42   34 o   2.7634   0.8001   0.0555   0.0705   0.0619   0.1010   0.0493   0.0984   2.8173   1.1438   2.7095   1.1192 0.1078022 1.600260 
1 1 1    4   42   35 o   2.8090   0.8133   0.0582   0.0727   0.0517   0.0999   0.0656   0.1060   2.7385   1.1290   2.8795   1.1710 -0.1409898 1.626639 
1 1 1    4   42   36 o   2.5381   0.7578   0.0299   0.0662   0.0138   0.0928   0.0465   0.0944   2.4196   1.0460   2.6566   1.0968 -0.2370570 1.515597 
1 1 1    4   42   37 o   3.0230   0.7683   0.0922   0.0629   0.1443   0.0866   0.0340   0.0915   3.5048   1.1064   2.5412   1.0662 0.9636550 1.536511 
1 1 1    4   42   38 o   2.8085   0.7611   0.0722   0.0597   0.0538   0.0799   0.0956   0.0899   2.5908   1.0307   3.0263   1.1202 -0.4354603 1.522195 
1 1 1    4   42   39 o   3.9827   0.6648   0.1831   0.0531   0.2369   0.0755   0.1305   0.0747   4.6073   0.8512   3.3582   1.0213 1.249066 1.329502 
1 1 1    4   42   40 o   2.2324   0.6558   0.0135   0.0510   0.0596   0.0720  -0.0328   0.0722   2.5785   0.9905   1.8862   0.8598 0.6923563 1.311599 
1 1 1    4   42   41 o   2.5100   0.6727   0.0576   0.0465   0.0505   0.0683   0.0638   0.0635   2.4603   0.9603   2.5597   0.9423 -0.9941173E-01 1.345401 
1 1 1    4   42   42 o   2.4303   0.6262   0.0530   0.0412   0.0844   0.0583   0.0219   0.0581   2.7780   0.9104   2.0826   0.8601 0.6953804 1.252460 
1 1 1    4   42   43 o   2.0588   0.5921   0.0195   0.0394  -0.0063   0.0547   0.0473   0.0567   1.7944   0.7892   2.3233   0.8828 -0.5288837 1.184134 
1 1 1    4   43    0 o   7.8260   1.0899   0.7064   0.2150   0.7064   0.2150   0.7064   0.2150   7.8260   1.5413   7.8260   1.5413 0.000000 0.000000 
1 1 1    4   43    1 o   5.9113   1.2471   0.4093   0.1625   0.2956   0.2236   0.5365   0.2366   5.1183   1.7798   6.7043   1.7473 -1.585993 2.494148 
1 1 1    4   43    2 o   14.927   0.5698   2.3067   0.1696   2.4005   0.2342   2.2033   0.2459   15.269   0.7669   14.584   0.8431 0.6843910 1.139684 
1 1 1    4   43    3 o   14.646   0.6074   2.2292   0.1769   1.9413   0.2479   2.5277   0.2524   13.650   0.9081   15.642   0.8069 -1.992003 1.214797 
1 1 1    4   43    4 o   9.3556   0.8157   0.9342   0.1525   0.9094   0.2113   0.9610   0.2204   9.2312   1.1445   9.4800   1.1625 -0.2488041 1.631328 
1 1 1    4   43    5 o   10.699   0.7032   1.2028   0.1503   1.1883   0.2076   1.2188   0.2179   10.640   0.9757   10.757   1.0128 -0.1163683 1.406334 
1 1 1    4   43    6 o   9.6553   0.7881   0.9854   0.1512   0.8426   0.2049   1.1559   0.2239   8.8717   1.1551   10.439   1.0724 -1.567196 1.576131 
1 1 1    4   43    7 o   8.0015   0.9936   0.7199   0.1521   0.9516   0.2209   0.5112   0.2097   9.4121   1.1734   6.5909   1.6037 2.821235 1.987125 
1 1 1    4   43    8 o   3.6583   1.1111   0.0399   0.1464   0.0219   0.2063   0.0581   0.2078   3.5756   1.5528   3.7410   1.5896 -0.1653984 2.222197 
1 1 1    4   43    9 o   3.3931   1.0700  -0.0346   0.1499  -0.1495   0.2356   0.0434   0.1943   3.2072   1.4968   3.5790   1.5294 -0.3717296 2.139956 
1 1 1    4   43   10 o   8.8994   0.7944   0.8503   0.1403   0.7274   0.1957   0.9803   0.2013   8.1979   1.1937   9.6009   1.0486 -1.402992 1.588821 
1 1 1    4   43   11 o   3.2164   1.0250  -0.0529   0.1402  -0.0076   0.1979  -0.0985   0.1987   3.3773   1.4920   3.0555   1.4059 0.3217602 2.049999 
1 1 1    4   43   12 o   8.7331   0.8159   0.8256   0.1418   0.8371   0.1927   0.8121   0.2096   8.8342   1.0906   8.6320   1.2138 0.2022009 1.631827 
1 1 1    4   43   13 o   8.1368   0.8234   0.7228   0.1329   0.7930   0.1843   0.6466   0.1919   8.6005   1.0715   7.6731   1.2505 0.9273238 1.646756 
1 1 1    4   43   14 o   12.957   0.5076   1.7294   0.1313   1.5832   0.1806   1.8932   0.1912   12.371   0.7297   13.542   0.7059 -1.171451 1.015286 
1 1 1    4   43   15 o   4.5705   1.1181   0.2373   0.1248   0.2045   0.1713   0.2744   0.1823   4.3187   1.5524   4.8223   1.6096 -0.5035791 2.236257 
1 1 1    4   43   16 o   10.247   0.6168   1.0872   0.1252   0.9178   0.1657   1.3123   0.1911   9.3237   0.8887   11.171   0.8555 -1.846856 1.233574 
1 1 1    4   43   17 o   4.5347   0.9655   0.2161   0.1129   0.4144   0.1591   0.0154   0.1601   5.9393   1.3671   3.1301   1.3639 2.809189 1.931066 
1 1 1    4   43   18 o   3.8982   1.0306   0.1572   0.1089   0.1228   0.1510   0.1944   0.1572   3.6424   1.4268   4.1540   1.4875 -0.5115325 2.061167 
1 1 1    4   43   19 o   10.131   0.5204   1.0745   0.1054   1.1177   0.1501   1.0325   0.1481   10.338   0.7257   9.9241   0.7459 0.4138308 1.040730 
1 1 1    4   43   20 o   3.9419   1.0055   0.1763   0.1017   0.1583   0.1416   0.1955   0.1463   3.8001   1.4063   4.0837   1.4376 -0.2836518 2.011094 
1 1 1    4   43   21 o   7.5723   0.6541   0.6254   0.0985   0.6961   0.1390   0.5543   0.1395   8.0417   0.8642   7.1030   0.9821 0.9386396 1.308197 
1 1 1    4   43   22 o   5.5495   0.8760   0.3703   0.0947   0.3654   0.1333   0.3752   0.1347   5.5114   1.2395   5.5876   1.2381 -0.7618618E-01 1.751922 
1 1 1    4   43   23 o   2.7192   0.8498   0.0063   0.0911   0.0187   0.1287  -0.0061   0.1289   2.7798   1.2168   2.6586   1.1865 0.1212792 1.699581 
1 1 1    4   43   24 o   4.2066   0.9273   0.2199   0.0887   0.2803   0.1266   0.1617   0.1243   4.7260   1.2998   3.6872   1.3228 1.038844 1.854520 
1 1 1    4   43   25 o   5.5556   0.7682   0.3613   0.0833   0.2895   0.1177   0.4332   0.1179   4.8669   1.2123   6.2442   0.9438 -1.377230 1.536352 
1 1 1    4   43   26 o   4.8289   0.8296   0.2801   0.0816   0.3841   0.1194   0.1888   0.1118   5.7343   1.0804   3.9235   1.2591 1.810786 1.659139 
1 1 1    4   43   27 o   3.7180   0.9065   0.1630   0.0816   0.1366   0.1087   0.1973   0.1236   3.4515   1.2370   3.9844   1.3255 -0.5328448 1.813010 
1 1 1    4   43   28 o   8.4114   0.4671   0.7563   0.0770   0.6782   0.1170   0.8160   0.1023   7.9718   0.7340   8.8510   0.5778 -0.8792114 0.9341063 
1 1 1    4   43   29 o   3.1448   0.8727   0.0956   0.0809   0.1185   0.1078   0.0661   0.1223   3.2961   1.2254   2.9936   1.2428 0.3025024 1.745361 
1 1 1    4   43   30 o   5.1481   0.7028   0.3045   0.0697   0.3198   0.0988   0.2895   0.0983   5.2950   0.9690   5.0012   1.0182 0.2937951 1.405622 
1 1 1    4   43   31 o   6.3725   0.5302   0.4326   0.0674   0.4640   0.0996   0.4062   0.0916   6.5803   0.7570   6.1646   0.7426 0.4157777 1.060440 
1 1 1    4   43   32 o   2.7579   0.7789   0.0592   0.0658   0.0901   0.0942   0.0298   0.0920   2.9989   1.1385   2.5170   1.0632 0.4819753 1.557778 
1 1 1    4   43   33 o   2.5122   0.7375   0.0313   0.0622  -0.0051   0.0878   0.0681   0.0882   2.2498   0.9938   2.7746   1.0898 -0.5247843 1.474924 
1 1 1    4   43   34 o   2.6059   0.7431   0.0503   0.0594   0.0414   0.0796   0.0613   0.0890   2.4855   1.0136   2.7263   1.0871 -0.2407176 1.486288 
1 1 1    4   43   35 o   2.1746   0.6626   0.0021   0.0538   0.0359   0.0752  -0.0333   0.0770   2.3982   0.9827   1.9511   0.8890 0.4470946 1.325160 
1 1 1    4   43   36 o   2.1396   0.6490   0.0096   0.0498   0.0163   0.0706   0.0031   0.0704   2.1900   0.9285   2.0892   0.9071 0.1008139 1.298079 
1 1 1    4   43   37 o   2.6742   0.6793   0.0729   0.0464   0.0798   0.0658   0.0661   0.0654   2.7504   0.9646   2.5979   0.9566 0.1524978 1.358503 
1 1 1    4   43   38 o   3.3368   0.6368   0.1267   0.0437   0.1119   0.0614   0.1419   0.0621   3.1392   0.9195   3.5344   0.8812 -0.3952134 1.273588 
1 1 1    4   43   39 o   2.1159   0.6287   0.0137   0.0458  -0.0093   0.0639   0.0380   0.0656   1.9140   0.8465   2.3178   0.9298 -0.4037380 1.257396 
1 1 1    4   43   40 o   4.8440   0.3933   0.2436   0.0381   0.2390   0.0529   0.2484   0.0548   4.7986   0.5516   4.8895   0.5607 -0.9088135E-01 0.7865689 
1 1 1    4   44    0 o   10.368   0.6042   1.1229   0.1748   1.1229   0.1748   1.1229   0.1748   10.368   0.8544   10.368   0.8544 0.000000 0.000000 
1 1 1    4   44    1 o   5.4390   1.0776   0.3551   0.1220   0.3673   0.1716   0.3427   0.1734   5.5390   1.5083   5.3390   1.5394 0.1999693 2.155166 
1 1 1    4   44    2 f   5.2128   1.0896   0.3262   0.1217   0.3505   0.1732   0.3025   0.1712   5.3989   1.5323   5.0267   1.5496 0.3722124 2.179265 
1 1 1    4   44    3 o   11.280   0.5418   1.3214   0.1221   1.2308   0.1686   1.4211   0.1769   10.869   0.7756   11.691   0.7567 -0.8213596 1.083610 
1 1 1    4   44    4 o   2.9656   0.9568  -0.0664   0.1265  -0.0754   0.1815  -0.0579   0.1765   2.9560   1.3532   2.9751   1.3530 -0.1907897E-01 1.913531 
1 1 1    4   44    5 o   3.4649   1.0469   0.0429   0.1293  -0.0073   0.1774   0.0999   0.1890   3.1777   1.4070   3.7521   1.5505 -0.5743871 2.093760 
1 1 1    4   44    6 o   6.8132   0.9450   0.5366   0.1257   0.6066   0.1739   0.4601   0.1818   7.4269   1.1707   6.1994   1.4837 1.227524 1.889975 
1 1 1    4   44    7 o   3.6506   1.0503   0.0830   0.1289   0.1881   0.1706  -0.0565   0.1967   4.1708   1.5436   3.1304   1.4248 1.040371 2.100688 
1 1 1    4   44    8 o   5.8345   1.0616   0.4172   0.1250   0.4571   0.1680   0.3677   0.1872   6.2240   1.3856   5.4451   1.6089 0.7788963 2.123266 
1 1 1    4   44    9 o   3.9821   1.0564   0.1661   0.1150   0.2013   0.1595   0.1279   0.1661   4.2122   1.4993   3.7520   1.4885 0.4601767 2.112762 
1 1 1    4   44   10 o   5.6858   1.0421   0.4007   0.1208   0.3326   0.1806   0.4558   0.1624   5.1589   1.5920   6.2127   1.3452 -1.053831 2.084243 
1 1 1    4   44   11 o   4.0980   1.0504   0.1893   0.1114   0.1634   0.1563   0.2161   0.1589   3.9105   1.4713   4.2855   1.4997 -0.3750689 2.100863 
1 1 1    4   44   12 o   6.0719   0.9287   0.4354   0.1092   0.4671   0.1623   0.4092   0.1477   6.2622   1.3352   5.8816   1.2911 0.3805962 1.857393 
1 1 1    4   44   13 o   18.155   0.3490   3.3659   0.1264   3.2777   0.1723   3.4689   0.1861   17.908   0.4810   18.402   0.5057 -0.4941273 0.6979153 
1 1 1    4   44   14 o   13.433   0.4534   1.8534   0.1207   1.6994   0.1581   2.0684   0.1868   12.793   0.6180   14.074   0.6636 -1.281137 0.9067947 
1 1 1    4   44   15 o   6.9786   0.7489   0.5452   0.1043   0.5454   0.1433   0.5451   0.1521   7.0046   1.0230   6.9527   1.0941 0.5188227E-01 1.497851 
1 1 1    4   44   16 o   3.4032   0.9639   0.1101   0.0995   0.1086   0.1418   0.1116   0.1397   3.3981   1.3653   3.4083   1.3610 -0.1014733E-01 1.927777 
1 1 1    4   44   17 f   3.2898   0.9479   0.0969   0.0984   0.0925   0.1384   0.1014   0.1401   3.2591   1.3337   3.3205   1.3474 -0.6140542E-01 1.895837 
1 1 1    4   44   18 o   3.7183   0.9496   0.1573   0.0947   0.2338   0.1342   0.0815   0.1337   4.2798   1.3805   3.1567   1.3043 1.123073 1.899194 
1 1 1    4   44   19 o   4.8843   0.9175   0.2985   0.0911   0.2871   0.1262   0.3108   0.1317   4.7920   1.2885   4.9766   1.3066 -0.1845965 1.835088 
1 1 1    4   44   20 o   7.6097   0.5773   0.6341   0.0865   0.7314   0.1202   0.5294   0.1246   8.2846   0.7252   6.9349   0.8986 1.349690 1.154669 
1 1 1    4   44   21 o   6.4419   0.6453   0.4578   0.0831   0.4421   0.1158   0.4743   0.1193   6.3268   0.9153   6.5570   0.9098 -0.2301788 1.290586 
1 1 1    4   44   22 o   2.8430   0.8465   0.0487   0.0821   0.0411   0.1157   0.0565   0.1166   2.7919   1.1862   2.8940   1.2081 -0.1021018 1.693088 
1 1 1    4   44   23 o   3.5230   0.8226   0.1248   0.0773   0.0108   0.1071   0.2485   0.1116   2.5433   1.1118   4.5028   1.2126 -1.959551 1.645137 
1 1 1    4   44   24 o   2.4926   0.7730  -0.0005   0.0756  -0.0465   0.1098   0.0411   0.1044   2.2830   1.0481   2.7021   1.1364 -0.4191303 1.545924 
1 1 1    4   44   25 o   3.6364   0.8793   0.1527   0.0775   0.2015   0.1158   0.1130   0.1044   4.0344   1.2803   3.2385   1.2055 0.7958505 1.758507 
1 1 1    4   44   26 f   3.0864   0.8319   0.0916   0.0727   0.1339   0.1053   0.0530   0.1005   3.4204   1.2182   2.7524   1.1332 0.6680455 1.663815 
1 1 1    4   44   27 o   3.0793   0.8421   0.0936   0.0738   0.1052   0.0992   0.0792   0.1105   3.1522   1.1751   3.0064   1.2064 0.1458323 1.684129 
1 1 1    4   44   28 o   2.3523   0.7464  -0.0166   0.0723  -0.0184   0.0954  -0.0142   0.1108   2.2596   1.0141   2.4450   1.0954 -0.1854022 1.492802 
1 1 1    4   44   29 o   2.1402   0.6854  -0.0379   0.0648   0.0083   0.0912  -0.0853   0.0922   2.3683   1.0305   1.9122   0.9040 0.4561445 1.370812 
1 1 1    4   44   30 o   3.1611   0.7485   0.1048   0.0591   0.0489   0.0813   0.1675   0.0860   2.5619   1.0320   3.7603   1.0844 -1.198420 1.497002 
1 1 1    4   44   31 o   2.6645   0.7237   0.0637   0.0548   0.0814   0.0765   0.0451   0.0784   2.8249   1.0354   2.5042   1.0114 0.3206828 1.447442 
1 1 1    4   44   32 o   2.4256   0.6883   0.0380   0.0523   0.0061   0.0737   0.0701   0.0741   2.1535   0.9317   2.6977   1.0134 -0.5442042 1.376556 
1 1 1    4   44   33 f   5.4400   0.4436   0.3129   0.0477   0.3593   0.0669   0.2648   0.0681   5.8766   0.5691   5.0035   0.6806 0.8731136 0.8871861 
1 1 1    4   44   34 o   3.2577   0.6713   0.1202   0.0476   0.0869   0.0665   0.1552   0.0681   2.8364   0.9722   3.6789   0.9258 -0.8424852 1.342522 
1 1 1    4   44   35 o   3.0890   0.6132   0.0995   0.0449   0.0270   0.0621   0.1794   0.0652   2.1778   0.8926   4.0003   0.8410 -1.822538 1.226377 
1 1 1    4   44   36 o   2.2430   0.6384   0.0340   0.0439   0.0309   0.0617   0.0371   0.0626   2.2087   0.8953   2.2772   0.9102 -0.6851435E-01 1.276717 
1 1 1    4   44   37 o   2.8138   0.6332   0.0868   0.0404   0.0722   0.0563   0.1023   0.0580   2.6143   0.8944   3.0132   0.8965 -0.3988483 1.266328 
1 1 1    4   45    0 o   11.214   0.4405   1.2958   0.1388   1.2958   0.1388   1.2958   0.1388   11.214   0.6229   11.214   0.6229 0.000000 0.000000 
1 1 1    4   45    1 o   4.2873   0.9461   0.2190   0.0970   0.1108   0.1357   0.3318   0.1386   3.3929   1.3456   5.1818   1.3303 -1.788960 1.892187 
1 1 1    4   45    2 o   5.3724   0.9105   0.3537   0.0974   0.2889   0.1376   0.4188   0.1380   4.8031   1.3666   5.9418   1.2035 -1.138700 1.820986 
1 1 1    4   45    3 f   8.8236   0.5421   0.8309   0.0954   0.8943   0.1350   0.7676   0.1349   9.1823   0.7353   8.4648   0.7967 0.7174511 1.084171 
1 1 1    4   45    4 o   2.5830   0.8311  -0.0481   0.0962  -0.1118   0.1356   0.0165   0.1364   2.3190   1.0962   2.8471   1.2494 -0.5281193 1.662151 
1 1 1    4   45    5 o   9.3958   0.5092   0.9381   0.0954   0.9854   0.1326   0.8872   0.1374   9.6674   0.6857   9.1242   0.7531 0.5432253 1.018477 
1 1 1    4   45    6 o   8.9328   0.5319   0.8505   0.0950   0.8311   0.1313   0.8718   0.1375   8.8326   0.7433   9.0330   0.7609 -0.2003870 1.063722 
1 1 1    4   45    7 o   3.5774   0.9004   0.1203   0.0933   0.2595   0.1323  -0.0172   0.1315   4.5249   1.3560   2.6299   1.1850 1.895005 1.800888 
1 1 1    4   45    8 o   2.8829   0.8684   0.0064   0.0949  -0.1067   0.1310   0.1313   0.1376   2.2737   1.0760   3.4922   1.3633 -1.218530 1.736721 
1 1 1    4   45    9 o   4.8092   0.9296   0.2920   0.0924   0.3188   0.1292   0.2640   0.1321   5.0654   1.2754   4.5530   1.3528 0.5124002 1.859212 
1 1 1    4   45   10 o   5.7248   0.8512   0.3982   0.0963   0.4965   0.1353   0.2972   0.1372   6.6287   1.0203   4.8209   1.3627 1.807815 1.702370 
1 1 1    4   45   11 o   6.9719   0.6987   0.5453   0.0974   0.5266   0.1375   0.5642   0.1380   6.8388   1.0050   7.1049   0.9710 -0.2660813 1.397489 
1 1 1    4   45   12 o   8.0288   0.6378   0.7054   0.1016   0.8343   0.1494   0.5946   0.1385   8.7446   0.8545   7.3130   0.9470 1.431631 1.275509 
1 1 1    4   45   13 o   5.2956   0.8700   0.3423   0.0904   0.3259   0.1250   0.3603   0.1309   5.1605   1.2275   5.4307   1.2333 -0.2702665 1.740066 
1 1 1    4   45   14 o   4.6420   0.9342   0.2688   0.0911   0.2276   0.1227   0.3194   0.1359   4.2564   1.3120   5.0275   1.3304 -0.7711086 1.868469 
1 1 1    4   45   15 o   7.8614   0.5653   0.6603   0.0882   0.5616   0.1188   0.7814   0.1317   7.1944   0.8259   8.5285   0.7720 -1.334063 1.130522 
1 1 1    4   45   16 o   6.4539   0.6512   0.4610   0.0839   0.4917   0.1186   0.4303   0.1187   6.6918   0.8859   6.2159   0.9547 0.4759388 1.302406 
1 1 1    4   45   17 o   2.7808   0.8233   0.0469   0.0772   0.0306   0.1093   0.0631   0.1090   2.6773   1.1457   2.8843   1.1827 -0.2069640 1.646606 
1 1 1    4   45   18 o   8.1627   0.4405   0.6993   0.0714   0.6000   0.0997   0.8039   0.1023   7.5435   0.6609   8.7818   0.5826 -1.238358 0.8809822 
1 1 1    4   45   19 o   2.7097   0.8010   0.0441   0.0727   0.0537   0.1022   0.0342   0.1035   2.7699   1.1418   2.6496   1.1238 0.1202214 1.602028 
1 1 1    4   45   20 o   5.2014   0.6930   0.3098   0.0694   0.3203   0.0976   0.2990   0.0988   5.3084   0.9539   5.0944   1.0057 0.2140222 1.386085 
1 1 1    4   45   21 o   4.5355   0.8061   0.2482   0.0751   0.3238   0.1068   0.1743   0.1056   5.2767   1.0489   3.7942   1.2242 1.482493 1.612141 
1 1 1    4   45   22 f   2.9815   0.7843   0.0487   0.0752  -0.0871   0.1065   0.1838   0.1062   2.0788   0.9790   3.8842   1.2255 -1.805410 1.568578 
1 1 1    4   45   23 o   2.8044   0.8028   0.0488   0.0732   0.1128   0.1052  -0.0113   0.1019   3.2399   1.2095   2.3689   1.0561 0.8709393 1.605684 
1 1 1    4   45   24 f   2.9667   0.8618   0.0655   0.0804   0.0914   0.1288   0.0489   0.1029   3.1904   1.2931   2.7431   1.1396 0.4473422 1.723604 
1 1 1    4   45   25 o   2.4819   0.7586   0.0016   0.0722   0.0625   0.1010  -0.0620   0.1032   2.8220   1.1445   2.1419   0.9961 0.6800864 1.517263 
1 1 1    4   45   26 o   3.9980   0.7637   0.1909   0.0633   0.2215   0.0875   0.1572   0.0916   4.3585   1.0207   3.6375   1.1364 0.7209516 1.527473 
1 1 1    4   45   27 o   3.1091   0.8119   0.1025   0.0647   0.1073   0.0790   0.0927   0.1129   3.1014   1.0598   3.1169   1.2302 -0.1555705E-01 1.623746 
1 1 1    4   45   28 o   2.4011   0.7086   0.0294   0.0568   0.0203   0.0796   0.0388   0.0811   2.3235   0.9855   2.4787   1.0186 -0.1552174 1.417270 
1 1 1    4   45   29 o   3.0415   0.7301   0.1004   0.0537   0.0739   0.0740   0.1298   0.0780   2.7350   1.0157   3.3481   1.0491 -0.6130974 1.460247 
1 1 1    4   45   30 o   2.6349   0.7164   0.0605   0.0545   0.0867   0.0744   0.0301   0.0801   2.8672   1.0239   2.4026   1.0022 0.4646006 1.432735 
1 1 1    4   45   31 o   5.1550   0.4783   0.2865   0.0465   0.3729   0.0668   0.2054   0.0647   5.9918   0.5573   4.3183   0.7775 1.673461 0.9566102 
1 1 1    4   45   32 o   2.7346   0.6891   0.0773   0.0476   0.0727   0.0650   0.0826   0.0698   2.6679   0.9567   2.8014   0.9922 -0.1334481 1.378254 
1 1 1    4   45   33 o   1.9035   0.5935  -0.0130   0.0450   0.0148   0.0642  -0.0398   0.0631   2.0982   0.8871   1.7088   0.7887 0.3893902 1.187025 
1 1 1    4   45   34 o   2.4930   0.6440   0.0605   0.0419   0.0561   0.0591   0.0648   0.0594   2.4425   0.9077   2.5436   0.9138 -0.1010773 1.288065 
1 1 1    4   46    0 o   12.098   0.3538   1.4939   0.1206   1.4939   0.1206   1.4939   0.1206   12.098   0.5004   12.098   0.5004 0.000000 0.000000 
1 1 1    4   46    1 o   2.5400   0.8010  -0.0074   0.0827  -0.0188   0.1162   0.0043   0.1176   2.4751   1.1147   2.6050   1.1506 -0.1298728 1.602048 
1 1 1    4   46    2 f   2.9714   0.8575   0.0689   0.0813   0.0393   0.1150   0.0983   0.1148   2.7763   1.1814   3.1666   1.2432 -0.3902271 1.714997 
1 1 1    4   46    3 o   5.1980   0.7839   0.3200   0.0791   0.3503   0.1120   0.2899   0.1119   5.4861   1.0582   4.9099   1.1568 0.5762544 1.567796 
1 1 1    4   46    4 o   5.0351   0.7831   0.3005   0.0789   0.3759   0.1113   0.2241   0.1119   5.8076   0.9579   4.2627   1.2392 1.544957 1.566224 
1 1 1    4   46    5 o   9.0876   0.4382   0.8663   0.0796   0.8340   0.1137   0.8973   0.1114   8.9092   0.6379   9.2660   0.6011 -0.3567762 0.8764872 
1 1 1    4   46    6 o   12.462   0.3378   1.5943   0.0841   1.5493   0.1149   1.6461   0.1233   12.281   0.4678   12.644   0.4876 -0.3635139 0.6756876 
1 1 1    4   46    7 o   3.0203   0.8246   0.0657   0.0771  -0.0231   0.1069   0.1621   0.1114   2.3613   1.0661   3.6794   1.2583 -1.318140 1.649250 
1 1 1    4   46    8 o   3.3803   0.8574   0.1249   0.0768   0.1793   0.1071   0.0672   0.1102   3.8403   1.2328   2.9203   1.1919 0.9200165 1.714725 
1 1 1    4   46    9 o   3.0067   0.8308   0.0785   0.0749   0.0283   0.1058   0.1290   0.1061   2.6332   1.1271   3.3802   1.2209 -0.7469885 1.661570 
1 1 1    4   46   10 o   10.995   0.3463   1.2409   0.0759   1.1161   0.1044   1.3809   0.1106   10.402   0.5019   11.588   0.4772 -1.185313 0.6925842 
1 1 1    4   46   11 o   5.2509   0.7372   0.3185   0.0746   0.3637   0.1098   0.2797   0.1017   5.6238   1.0127   4.8779   1.0715 0.7459188 1.474394 
1 1 1    4   46   12 o   2.4988   0.7762  -0.0031   0.0766  -0.0514   0.1093   0.0435   0.1074   2.2560   1.0398   2.7417   1.1527 -0.4856915 1.552420 
1 1 1    4   46   13 o   4.2282   0.8062   0.2156   0.0704   0.2482   0.0991   0.1825   0.1000   4.5725   1.0965   3.8839   1.1821 0.6886203 1.612363 
1 1 1    4   46   14 o   2.3360   0.7431  -0.0253   0.0737   0.0129   0.1035  -0.0647   0.1050   2.5202   1.0973   2.1518   1.0023 0.3684430 1.486189 
1 1 1    4   46   15 o   4.1683   0.8519   0.2148   0.0762   0.2465   0.1028   0.1761   0.1136   4.5321   1.1352   3.8045   1.2705 0.7275774 1.703803 
1 1 1    4   46   16 o   3.1518   0.8282   0.0938   0.0735   0.0295   0.1016   0.1645   0.1065   2.6036   1.1091   3.7000   1.2303 -1.096456 1.656466 
1 1 1    4   46   17 o   3.9946   0.8567   0.1934   0.0753   0.1571   0.1048   0.2322   0.1082   3.6310   1.2203   4.3582   1.2026 -0.7272041 1.713332 
1 1 1    4   46   18 o   4.2140   0.8631   0.2179   0.0770   0.2325   0.1092   0.2036   0.1087   4.3558   1.2104   4.0722   1.2308 0.2836504 1.726252 
1 1 1    4   46   19 o   5.6486   0.6655   0.3582   0.0734   0.3684   0.1019   0.3471   0.1059   5.7965   0.8790   5.5008   0.9995 0.2957616 1.331005 
1 1 1    4   46   20 o   3.3009   0.8629   0.1187   0.0762   0.1434   0.1060   0.0923   0.1098   3.5052   1.2248   3.0965   1.2157 0.4086156 1.725702 
1 1 1    4   46   21 o   2.7730   0.7973   0.0586   0.0694   0.0474   0.1016   0.0683   0.0950   2.7213   1.1313   2.8248   1.1239 -0.1034307 1.594688 
1 1 1    4   46   22 o   2.3944   0.7185   0.0139   0.0612  -0.0265   0.0845   0.0586   0.0889   2.0857   0.9444   2.7031   1.0831 -0.6173890 1.436966 
1 1 1    4   46   23 o   2.4421   0.7327   0.0181   0.0625   0.0551   0.0949  -0.0102   0.0831   2.7218   1.1075   2.1624   0.9595 0.5594122 1.465361 
1 1 1    4   46   24 f   4.1947   0.6482   0.1984   0.0546   0.2662   0.0788   0.1359   0.0757   4.9683   0.7927   3.4210   1.0258 1.547323 1.296428 
1 1 1    4   46   25 o   2.6716   0.7051   0.0632   0.0529   0.1042   0.0750   0.0227   0.0745   3.0584   1.0328   2.2848   0.9603 0.7735643 1.410253 
1 1 1    4   46   26 o   2.5924   0.7245   0.0503   0.0552   0.0280   0.0720   0.0821   0.0861   2.3001   0.9542   2.8848   1.0905 -0.5847137 1.448986 
1 1 1    4   46   27 o   2.9402   0.6964   0.0902   0.0488   0.0607   0.0646   0.1294   0.0745   2.5352   0.9474   3.3453   1.0209 -0.8101735 1.392751 
1 1 1    4   46   28 f   1.9064   0.5984  -0.0197   0.0470   0.0160   0.0661  -0.0563   0.0669   2.1322   0.9007   1.6806   0.7879 0.4515474 1.196716 
1 1 1    4   46   29 o   3.2040   0.6364   0.1165   0.0426   0.1305   0.0607   0.1029   0.0599   3.3873   0.8859   3.0207   0.9139 0.3665552 1.272827 
1 1 1    4   46   30 o   1.7310   0.5585  -0.0304   0.0431  -0.0327   0.0608  -0.0280   0.0613   1.7128   0.7836   1.7492   0.7959 -0.3639781E-01 1.116920 
1 1 1    4   47    0 o   5.4909   0.7090   0.3436   0.0997   0.3436   0.0997   0.3436   0.0997   5.4909   1.0027   5.4909   1.0027 0.000000 0.000000 
1 1 1    4   47    1 o   2.9586   0.8083   0.0770   0.0701   0.0319   0.0973   0.1257   0.1010   2.5795   1.0915   3.3378   1.1925 -0.7583094 1.616628 
1 1 1    4   47    2 o   2.6825   0.7887   0.0409   0.0708   0.0070   0.0997   0.0753   0.1005   2.4497   1.0718   2.9152   1.1574 -0.4654706 1.577426 
1 1 1    4   47    3 o   3.3880   0.8345   0.1286   0.0710   0.0876   0.0991   0.1717   0.1017   3.0027   1.1602   3.7733   1.1997 -0.7705765 1.668971 
1 1 1    4   47    4 o   4.5039   0.8315   0.2469   0.0757   0.2563   0.1029   0.2357   0.1118   4.6319   1.1215   4.3759   1.2280 0.2559566 1.663046 
1 1 1    4   47    5 o   2.9997   0.8358   0.0832   0.0737   0.0752   0.1037   0.0914   0.1049   2.9351   1.1724   3.0642   1.1915 -0.1291335 1.671554 
1 1 1    4   47    6 o   3.6972   0.8634   0.1633   0.0742   0.1813   0.1079   0.1471   0.1022   3.8580   1.2367   3.5365   1.2051 0.3215387 1.726795 
1 1 1    4   47    7 o   6.7446   0.5104   0.4832   0.0686   0.4335   0.0947   0.5380   0.0996   6.3682   0.7437   7.1211   0.6992 -0.7529459 1.020725 
1 1 1    4   47    8 o   7.6431   0.4389   0.6120   0.0671   0.6055   0.0932   0.6190   0.0965   7.6056   0.6128   7.6806   0.6285 -0.7505846E-01 0.8777703 
1 1 1    4   47    9 o   5.7034   0.6320   0.3555   0.0719   0.3258   0.0973   0.3911   0.1066   5.4430   0.8942   5.9637   0.8934 -0.5207496 1.264046 
1 1 1    4   47   10 o   2.6690   0.7843   0.0416   0.0698   0.0113   0.0996   0.0710   0.0980   2.4721   1.0763   2.8658   1.1411 -0.3936367 1.568555 
1 1 1    4   47   11 o   3.2774   0.8403   0.1187   0.0719   0.0922   0.1053   0.1418   0.0984   3.0725   1.1940   3.4824   1.1828 -0.4099166 1.680621 
1 1 1    4   47   12 o   6.5011   0.5030   0.4496   0.0654   0.4380   0.0933   0.4607   0.0916   6.4103   0.7274   6.5919   0.6949 -0.1815352 1.005960 
1 1 1    4   47   13 o   3.8030   0.8360   0.1743   0.0705   0.1891   0.0989   0.1590   0.1005   3.9565   1.1694   3.6495   1.1950 0.3069792 1.672012 
1 1 1    4   47   14 o   4.2805   0.8196   0.2183   0.0718   0.1872   0.0958   0.2580   0.1084   3.9453   1.1463   4.6156   1.1716 -0.6703136 1.639112 
1 1 1    4   47   15 o   2.6815   0.7750   0.0512   0.0660   0.0457   0.0933   0.0567   0.0933   2.6412   1.0903   2.7218   1.1018 -0.8068252E-01 1.550035 
1 1 1    4   47   16 o   2.9419   0.7508   0.0878   0.0582   0.1247   0.0827   0.0517   0.0819   3.2936   1.0844   2.5902   1.0389 0.7034502 1.501691 
1 1 1    4   47   17 o   3.0384   0.7297   0.0947   0.0569   0.0360   0.0801   0.1546   0.0809   2.4480   1.0104   3.6289   1.0529 -1.180940 1.459314 
1 1 1    4   47   18 o   2.8945   0.7264   0.0884   0.0531   0.0719   0.0749   0.1050   0.0754   2.7209   1.0196   3.0680   1.0350 -0.3470833 1.452834 
1 1 1    4   47   19 o   2.0092   0.6430  -0.0268   0.0555  -0.0320   0.0772  -0.0212   0.0799   1.9611   0.8927   2.0574   0.9257 -0.9625518E-01 1.286002 
1 1 1    4   47   20 o   2.4832   0.6959   0.0409   0.0537   0.0825   0.0757  -0.0012   0.0762   2.8317   1.0306   2.1346   0.9353 0.6970634 1.391746 
1 1 1    4   47   21 o   3.2083   0.7059   0.1175   0.0506   0.1362   0.0711   0.0983   0.0721   3.4316   0.9841   2.9850   1.0123 0.4465637 1.411778 
1 1 1    4   47   22 o   2.4640   0.7067   0.0419   0.0544   0.0430   0.0783   0.0408   0.0757   2.4854   1.0079   2.4426   0.9909 0.4282165E-01 1.413380 
1 1 1    4   47   23 o   2.3702   0.6753   0.0388   0.0493   0.0500   0.0700   0.0277   0.0695   2.4706   0.9705   2.2699   0.9393 0.2006707 1.350569 
1 1 1    4   47   24 o   2.1921   0.6551   0.0147   0.0497   0.0361   0.0728  -0.0040   0.0681   2.3742   0.9686   2.0099   0.8824 0.3643312 1.310257 
1 1 1    4   47   25 o   2.1816   0.6404   0.0205   0.0467  -0.0038   0.0666   0.0439   0.0655   1.9915   0.8737   2.3718   0.9365 -0.3803319 1.280730 
1 1 1    4   47   26 o   2.4214   0.6243   0.0550   0.0399   0.0365   0.0558   0.0744   0.0570   2.1966   0.8652   2.6462   0.9003 -0.4496098 1.248656 
1 1 1    4   48    0 o   4.6157   0.6473   0.2448   0.0752   0.2448   0.0752   0.2448   0.0752   4.6157   0.9155   4.6157   0.9155 0.000000 0.000000 
1 1 1    4   48    1 o   2.9746   0.7335   0.0936   0.0552   0.1287   0.0778   0.0580   0.0783   3.3355   1.0481   2.6137   1.0265 0.7217467 1.467085 
1 1 1    4   48    2 o   2.3095   0.6918   0.0186   0.0557   0.0375   0.0786  -0.0004   0.0789   2.4453   1.0038   2.1738   0.9523 0.2715054 1.383612 
1 1 1    4   48    3 o   2.5674   0.7276   0.0506   0.0568   0.0515   0.0804   0.0496   0.0802   2.5761   1.0308   2.5586   1.0272 0.1754665E-01 1.455256 
1 1 1    4   48    4 o   2.9343   0.7457   0.0903   0.0562   0.0723   0.0792   0.1086   0.0798   2.7513   1.0438   3.1172   1.0652 -0.3658736 1.491359 
1 1 1    4   48    5 o   2.2650   0.6835   0.0113   0.0556  -0.0154   0.0778   0.0392   0.0794   2.0641   0.9214   2.4660   1.0098 -0.4019372 1.367019 
1 1 1    4   48    6 o   2.0392   0.6504  -0.0260   0.0566  -0.0463   0.0794  -0.0053   0.0805   1.9158   0.8844   2.1626   0.9540 -0.2467904 1.300878 
1 1 1    4   48    7 o   2.1645   0.6729  -0.0050   0.0566   0.0138   0.0811  -0.0228   0.0789   2.2941   0.9846   2.0349   0.9175 0.2591643 1.345831 
1 1 1    4   48    8 o   3.8986   0.7172   0.1766   0.0568   0.1489   0.0784   0.2073   0.0824   3.5682   1.0373   4.2289   0.9908 -0.6607213 1.434433 
1 1 1    4   48    9 o   2.5738   0.7113   0.0466   0.0559  -0.0015   0.0787   0.0958   0.0796   2.1637   0.9492   2.9838   1.0595 -0.8200989 1.422505 
1 1 1    4   48   10 o   3.9645   0.6986   0.1825   0.0554   0.1632   0.0781   0.2021   0.0786   3.7365   1.0175   4.1925   0.9576 -0.4559820 1.397251 
1 1 1    4   48   11 o   1.9367   0.6304  -0.0474   0.0570  -0.0210   0.0816  -0.0726   0.0796   2.0793   0.9354   1.7941   0.8454 0.2851503 1.260804 
1 1 1    4   48   12 o   2.3719   0.6953   0.0312   0.0539   0.0317   0.0739   0.0305   0.0789   2.3504   0.9702   2.3935   0.9963 -0.4305315E-01 1.390619 
1 1 1    4   48   13 o   2.8611   0.7215   0.0844   0.0529   0.0600   0.0740   0.1100   0.0758   2.5979   1.0026   3.1242   1.0379 -0.5263703 1.443058 
1 1 1    4   48   14 o   1.9174   0.6153  -0.0309   0.0516  -0.0539   0.0731  -0.0079   0.0729   1.7863   0.8336   2.0485   0.9052 -0.2621888 1.230567 
1 1 1    4   48   15 o   2.5499   0.6758   0.0563   0.0481   0.0241   0.0670   0.0907   0.0691   2.2108   0.9189   2.8890   0.9911 -0.6781855 1.351541 
1 1 1    4   48   16 f   1.9450   0.6096  -0.0146   0.0475  -0.0354   0.0651   0.0092   0.0696   1.7657   0.8092   2.1242   0.9119 -0.3585546 1.219166 
1 1 1    4   48   17 o   4.0849   0.5489   0.1861   0.0432   0.2138   0.0584   0.1524   0.0643   4.5078   0.6480   3.6619   0.8861 0.8458498 1.097762 
1 1 1    4   48   18 o   2.7850   0.6291   0.0792   0.0426   0.0331   0.0590   0.1294   0.0616   2.1998   0.8821   3.3702   0.8973 -1.170364 1.258264 
1 1 1    4   48   19 o   2.2326   0.6109   0.0288   0.0423   0.0760   0.0597  -0.0190   0.0600   2.6781   0.9206   1.7871   0.8032 0.8910164 1.221734 
1 1 1    4   48   20 o   4.8130   0.3907   0.2405   0.0372   0.1996   0.0516   0.2849   0.0538   4.3734   0.5905   5.2526   0.5117 -0.8791771 0.7813787 
1 1 1    4   49    0 o   1.8176   0.7673   0.0437   0.0682   0.0437   0.0682   0.0437   0.0682   1.8176   1.0851   1.8176   1.0851 0.000000 0.000000 
1 1 1    4   49    1 o   2.3216   0.6467   0.0259   0.0480  -0.0278   0.0667   0.0836   0.0692   1.8346   0.8337   2.8085   0.9888 -0.9739125 1.293312 
1 1 1    4   49    2 o   3.9969   0.5805   0.1797   0.0456   0.2306   0.0638   0.1268   0.0651   4.6675   0.6836   3.3264   0.9384 1.341139 1.160984 
1 1 1    4   49    3 o   2.3727   0.6599   0.0250   0.0499  -0.0307   0.0678   0.0912   0.0739   1.8333   0.8350   2.9121   1.0220 -1.078767 1.319709 
1 1 1    4   49    4 o   2.8282   0.6944   0.0839   0.0489   0.1097   0.0697   0.0587   0.0687   3.1118   0.9937   2.5446   0.9703 0.5672252 1.388847 
1 1 1    4   49    5 o   2.6340   0.6787   0.0673   0.0469   0.0472   0.0648   0.0895   0.0681   2.3967   0.9353   2.8714   0.9837 -0.4747567 1.357359 
1 1 1    4   49    6 o   2.5101   0.6698   0.0502   0.0489   0.0943   0.0686   0.0048   0.0696   2.9285   0.9876   2.0917   0.9051 0.8368475 1.339664 
1 1 1    4   49    7 o   2.4309   0.6472   0.0499   0.0444   0.0803   0.0626   0.0191   0.0630   2.7428   0.9431   2.1191   0.8865 0.6237082 1.294370 
1 1 1    4   49    8 o   1.9331   0.5996  -0.0123   0.0457  -0.0452   0.0640   0.0221   0.0654   1.6923   0.7859   2.1740   0.9059 -0.4816999 1.199281 
1 1 1    4   49    9 o   3.9657   0.5377   0.1729   0.0411   0.1631   0.0571   0.1834   0.0590   3.8426   0.7708   4.0889   0.7500 -0.2463388 1.075428 
1 1 1    4   49   10 o   2.2024   0.6323   0.0302   0.0436   0.0297   0.0627   0.0307   0.0607   2.2091   0.8997   2.1957   0.8888 0.1338506E-01 1.264696 
1 1 1    4   49   11 o   2.0678   0.6086   0.0191   0.0416   0.0212   0.0585   0.0170   0.0593   2.0813   0.8614   2.0542   0.8600 0.2717876E-01 1.217216 
1 1 1    4   49   12 o   1.8922   0.5808  -0.0007   0.0411   0.0097   0.0573  -0.0117   0.0590   1.9624   0.8342   1.8220   0.8084 0.1403801 1.161655 
1 1 1    4   49   13 o   3.0170   0.6678   0.1012   0.0440   0.0961   0.0564   0.1091   0.0703   2.9292   0.8866   3.1048   0.9990 -0.1756802 1.335652 
1 1 1    5    1    0 o  1366.14   6.6167 18673.15  255.642 18673.15  255.642 18673.15  255.642  1366.14   9.3574  1366.14   9.3574 0.000000 0.000000 
1 1 1    5    1    1 o  197.212   1.3215  389.336   5.1775  392.460   6.9470  385.433   7.7652  198.103   1.7534  196.321   1.9777 1.782211 2.643027 
1 1 1    5    1    2 o  202.023   1.1490  407.175   4.6338  393.271   6.3242  423.293   6.8090  198.308   1.5945  205.738   1.6548 -7.429977 2.298014 
1 1 1    5    1    3 o  617.700   3.0272  3813.37   37.372  3745.43   51.737  3887.50   54.043  611.952   4.2272  623.448   4.3342 -11.49603 6.054303 
1 1 1    5    1    4 o  535.765   2.6376  2865.93   28.218  2789.60   38.643  2953.12   41.303  528.137   3.6584  543.393   3.8004 -15.25604 5.275166 
1 1 1    5    1    5 o  416.056   2.0767  1730.30   17.272  1704.84   24.001  1757.66   24.876  412.883   2.9065  419.229   2.9669 -6.346130 4.153345 
1 1 1    5    1    6 o  1597.04   7.7382 25529.04  247.161 25566.31  350.248 25492.06  348.831  1598.19   10.958  1595.88   10.929 2.318481 15.47630 
1 1 1    5    1    7 o  583.285   2.8630  3402.61   33.398  3409.28   47.331  3396.00   47.135  583.854   4.0533  582.716   4.0444 1.138306 5.725949 
1 1 1    5    1    8 o  481.457   2.3813  2317.04   22.919  2354.46   33.013  2282.23   31.843  485.207   3.4019  477.707   3.3329 7.499542 4.762526 
1 1 1    5    1    9 o  163.126   1.0172  265.759   3.3155  273.772   4.8177  258.550   4.5698  165.459   1.4559  160.794   1.4210 4.665741 2.034399 
1 1 1    5    1   10 o  760.263   3.7048  5781.21   56.332  5781.50   79.670  5780.92   79.662  760.282   5.2395  760.244   5.2392 0.3826904E-01 7.409579 
1 1 1    5    1   11 o  613.379   3.0053  3762.86   36.868  3755.51   52.002  3770.28   52.277  612.777   4.2431  613.981   4.2573 -1.203308 6.010689 
1 1 1    5    1   12 o   30.162   2.0765   9.0953   1.2411   9.1170   1.8888   9.0788   1.6463   30.193   3.1279   30.130   2.7320 0.6296921E-01 4.153049 
1 1 1    5    1   13 o  504.332   2.5498  2542.80   25.674  2526.03   35.231  2561.79   37.491  502.561   3.5051  506.103   3.7039 -3.541321 5.099519 
1 1 1    5    1   14 o  541.651   2.7304  2933.82   29.535  2922.25   40.645  2946.78   42.991  540.522   3.7598  542.780   3.9602 -2.257751 5.460757 
1 1 1    5    1   15 o  139.630   1.2281  194.950   3.4241  194.484   4.7092  195.473   4.9875  139.454   1.6884  139.807   1.7837 -0.3538818 2.456102 
1 1 1    5    1   16 o  474.955   2.5244  2257.15   23.972  2290.97   33.668  2222.37   34.140  478.567   3.5176  471.343   3.6216 7.223846 5.048712 
1 1 1    5    1   17 o  732.440   4.0285  5370.30   58.942  5382.40   81.450  5357.00   85.405  733.323   5.5535  731.557   5.8372 1.766357 8.056931 
1 1 1    5    1   18 o  198.042   1.4516  392.411   5.7155  390.808   8.5516  393.705   7.6838  197.675   2.1630  198.409   1.9364 -0.7340698 2.903140 
1 1 1    5    1   19 o  336.832   1.9515  1133.84   13.113  1147.92   19.303  1121.78   17.868  338.769   2.8490  334.894   2.6677 3.874847 3.902977 
1 1 1    5    1   20 o  324.332   1.9485  1053.30   12.589  1038.64   18.586  1065.73   17.112  322.241   2.8839  326.423   2.6211 -4.181427 3.897023 
1 1 1    5    1   21 o  506.475   2.7490  2566.08   27.846  2579.07   39.560  2553.32   39.201  507.745   3.8957  505.205   3.8797 2.540131 5.498066 
1 1 1    5    1   22 o  591.275   3.3575  3497.51   39.701  3525.28   56.586  3470.59   55.715  593.585   4.7664  588.965   4.7299 4.619812 6.714990 
1 1 1    5    1   23 o  177.153   1.8448  314.322   6.3108  315.600   7.9580  312.156   10.359  177.643   2.2399  176.664   2.9319 0.9781952 3.689617 
1 1 1    5    1   24 o  561.982   3.6236  3159.40   40.725  3190.67   57.964  3128.91   57.232  564.728   5.1321  559.237   5.1169 5.491455 7.247149 
1 1 1    5    1   25 o  695.711   3.9283  4842.60   54.659  4842.94   77.267  4842.27   77.331  695.736   5.5529  695.687   5.5579 0.4827881E-01 7.856519 
1 1 1    5    1   26 o  892.097   5.1655  7968.26   92.108  7862.32  132.009  8068.77  128.580  886.302   7.4472  897.893   7.1601 -11.59082 10.33092 
1 1 1    5    1   27 o  256.780   2.0437  659.738   10.459  655.978   15.427  662.937   14.228  256.101   3.0120  257.459   2.7632 -1.357880 4.087485 
1 1 1    5    1   28 o  465.497   2.9261  2162.32   27.080  2121.36   36.215  2214.28   40.786  460.516   3.9320  470.479   4.3345 -9.963165 5.852263 
1 1 1    5    1   29 o  575.222   3.8463  3311.88   44.141  3325.43   60.410  3296.36   64.656  576.498   5.2394  573.946   5.6326 2.551147 7.692686 
1 1 1    5    1   30 o  194.895   2.0521  384.210   7.5978  365.938   12.796  394.161   9.4428  191.269   3.3449  198.521   2.3783 -7.252289 4.104215 
1 1 1    5    1   31 o  303.771   1.7607  923.127   10.678  926.533   14.686  919.305   15.554  304.367   2.4125  303.174   2.5652 1.192627 3.521389 
1 1 1    5    1   32 o  243.924   1.5517  594.607   7.5365  590.269   10.173  599.884   11.220  242.940   2.0938  244.908   2.2906 -1.967712 3.103347 
1 1 1    5    1   33 o  200.572   1.3365  402.457   5.3374  403.672   7.2207  400.993   7.9247  200.906   1.7970  200.236   1.9788 0.6699982 2.673036 
1 1 1    5    1   34 o  343.218   2.4150  1183.41   16.277  1151.56   25.388  1205.63   21.209  339.268   3.7416  347.168   3.0545 -7.899323 4.830064 
1 1 1    5    1   35 o  426.656   2.2664  1821.66   19.331  1844.30   27.050  1798.03   27.636  429.369   3.1500  423.944   3.2594 5.425873 4.532793 
1 1 1    5    1   36 o  420.218   2.2309  1766.93   18.730  1772.94   25.932  1760.38   27.081  420.969   3.0801  419.467   3.2280 1.502350 4.461758 
1 1 1    5    1   37 o  210.753   1.3887  441.413   5.7415  458.569   9.1290  430.185   7.3849  214.116   2.1318  207.391   1.7804 6.724579 2.777501 
1 1 1    5    1   38 o  321.967   1.8483  1032.29   11.688  1062.31   18.472  1012.24   15.094  325.838   2.8346  318.095   2.3726 7.743317 3.696519 
1 1 1    5    1   39 o   55.972   1.1348   31.651   1.2540   33.760   1.6804   29.002   1.8836   58.098   1.4462   53.846   1.7491 4.251873 2.269551 
1 1 1    5    1   40 o  200.460   1.0819  401.103   4.3282  390.091   5.8973  413.961   6.3723  197.485   1.4931  203.434   1.5662 -5.949890 2.163855 
1 1 1    5    1   41 o   47.181   1.4021   20.886   1.2478   26.468   2.2596   18.438   1.4967   51.432   2.1967   42.931   1.7431 8.500587 2.804298 
1 1 1    5    1   42 o  206.398   1.0922  425.467   4.5017  414.483   6.1679  437.987   6.5853  203.553   1.5151  209.242   1.5736 -5.689011 2.184406 
1 1 1    5    1   43 o   96.945   0.7344   93.925   1.4225   92.407   1.9615   95.609   2.0659   96.120   1.0203   97.770   1.0565 -1.650665 1.468775 
1 1 1    5    1   44 o   76.215   0.8572   58.067   1.3036   58.650   1.9143   57.562   1.7801   76.571   1.2500   75.858   1.1733 0.7121964 1.714376 
1 1 1    5    1   45 o  151.158   0.8709  228.064   2.6215  233.916   3.9144  223.306   3.5300  152.910   1.2800  149.407   1.1813 3.503174 1.741799 
1 1 1    5    1   46 o   68.043   0.8089   46.584   1.0563   45.351   1.7497   47.292   1.3251   67.326   1.2994   68.760   0.9636 -1.433678 1.617703 
1 1 1    5    1   47 o   50.683   0.8775   26.308   0.8552   23.293   1.3712   28.228   1.0941   48.246   1.4210   53.120   1.0298 -4.873898 1.754925 
1 1 1    5    1   48 o   82.459   0.6213   68.016   1.0246   68.029   1.4511   68.004   1.4468   82.467   0.8798   82.451   0.8773 0.1529694E-01 1.242512 
1 1 1    5    1   49 o   53.715   0.7290   29.192   0.7667   27.141   1.1905   30.646   1.0023   52.082   1.1429   55.348   0.9054 -3.266254 1.458060 
1 1 1    5    1   50 f   41.935   0.7421   17.410   0.6182   19.199   0.9433   16.062   0.8185   43.804   1.0767   40.067   1.0214 3.736771 1.484133 
1 1 1    5    1   51 o  149.352   0.8291  222.578   2.4703  214.473   3.3539  232.190   3.6523  146.391   1.1455  152.312   1.1989 -5.920593 1.658234 
1 1 1    5    1   52 f   94.949   0.6220   90.175   1.1809   91.692   1.6881   88.721   1.6526   95.730   0.8817   94.167   0.8775 1.563332 1.243906 
1 1 1    5    1   53 o   77.746   0.5840   60.230   0.9039   62.925   1.3565   58.077   1.2122   79.302   0.8552   76.189   0.7955 3.113167 1.168038 
1 1 1    5    1   54 o   21.046   1.1896   4.4559   0.4933   4.3521   0.7617   4.5309   0.6473   20.829   1.8284   21.263   1.5222 -0.4338074 2.379104 
1 1 1    5    1   55 o   46.642   0.5883   21.802   0.5447   21.511   0.8188   22.033   0.7297   46.360   0.8831   46.924   0.7775 -0.5632591 1.176574 
1 1 1    5    1   56 o   74.390   0.5484   54.812   0.8082   59.361   1.2494   51.538   1.0598   77.014   0.8111   71.766   0.7384 5.248688 1.096893 
1 1 1    5    1   57 o   8.4281   1.9885   0.6116   0.4039   1.0027   0.6193   0.3221   0.5328   9.8787   2.9284   6.9774   2.6910 2.901341 3.977054 
1 1 1    5    1   58 o   62.564   0.5910   38.462   0.7025   36.952   0.8595   41.499   1.2191   60.761   0.7073   64.368   0.9470 -3.606983 1.181985 
1 1 1    5    1   59 o   9.7511   1.7747   0.9636   0.3410   1.1870   0.5575   0.8301   0.4309   10.603   2.6368   8.8987   2.3760 1.704677 3.549321 
1 1 1    5    1   60 o   27.874   0.6412   7.7237   0.3382   7.9852   0.5862   7.5932   0.4140   28.215   1.0388   27.534   0.7518 0.6811295 1.282353 
1 1 1    5    1   61 o   14.779   1.0706   2.2156   0.3142   2.0049   0.4566   2.4053   0.4331   14.098   1.6193   15.459   1.4009 -1.360606 2.141153 
1 1 1    5    1   62 o   22.713   0.6058   5.2519   0.2656   4.8676   0.4278   5.4930   0.3389   22.016   0.9716   23.410   0.7238 -1.393749 1.211570 
1 1 1    5    1   63 o   35.762   0.4433   13.019   0.3063   11.986   0.4914   13.675   0.3916   34.573   0.7107   36.952   0.5299 -2.378960 0.8865039 
1 1 1    5    1   64 f   28.058   0.4091   7.8174   0.2158   8.1077   0.3792   7.6783   0.2625   28.429   0.6670   27.688   0.4740 0.7414722 0.8182395 
1 1 1    5    1   65 o   20.630   0.4934   4.4333   0.1921   3.7453   0.3161   4.8360   0.2418   19.297   0.8190   21.962   0.5505 -2.665373 0.9868103 
1 1 1    5    1   66 o   20.290   0.4316   4.2460   0.1673   3.7224   0.2715   4.5663   0.2124   19.241   0.7055   21.340   0.4976 -2.099140 0.8632690 
1 1 1    5    1   67 o   4.4129   1.2440   0.1163   0.1623   0.0956   0.2635   0.1290   0.2061   4.5202   1.8433   4.3056   1.6709 0.2145324 2.487931 
1 1 1    5    1   68 o   37.481   0.2460   13.954   0.1718   14.415   0.3069   13.744   0.2074   37.914   0.4047   37.047   0.2799 0.8663673 0.4920629 
1 1 1    5    1   69 o   3.4836   1.0949  -0.0543   0.1471  -0.0449   0.2457  -0.0595   0.1837   3.7809   1.6674   3.1864   1.4194 0.5945339 2.189738 
1 1 1    5    1   70 o   4.2910   1.0761   0.0682   0.1174   0.3801   0.2248  -0.0486   0.1376   5.8452   1.7707   2.7368   1.2235 3.108397 2.152271 
1 1 1    5    1   71 o   4.5621   1.0819   0.1921   0.1194   0.3357   0.1888   0.0963   0.1542   5.4685   1.6156   3.6557   1.4392 1.812841 2.163711 
1 1 1    5    1   72 o   3.3087   1.0032   0.0198   0.1194  -0.1382   0.2194   0.0863   0.1423   3.1460   1.4590   3.4714   1.3774 -0.3254218 2.006474 
1 1 1    5    1   73 o   4.7075   1.0476   0.2514   0.1047   0.2400   0.1959   0.2560   0.1239   4.6619   1.6614   4.7531   1.2764 -0.9120750E-01 2.095103 
1 1 1    5    1   74 o   5.2415   0.8784   0.3718   0.0950   0.1195   0.1832   0.4645   0.1111   3.8280   1.5460   6.6550   0.8344 -2.827013 1.756829 
1 1 1    5    1   75 o   2.8326   0.8608   0.0308   0.0838  -0.0566   0.1665   0.0604   0.0970   2.8323   1.2963   2.8329   1.1330 -0.5903244E-03 1.721659 
1 1 1    5    1   76 o   4.1000   0.8516   0.1784   0.0699   0.2935   0.1302   0.1320   0.0828   4.8275   1.3140   3.3726   1.0836 1.454909 1.703155 
1 1 1    5    1   77 o   3.3763   0.8657   0.1152   0.0717   0.1811   0.1267   0.0841   0.0870   3.8450   1.3396   2.9077   1.0969 0.9372518 1.731435 
1 1 1    5    1   78 o   5.6824   0.5318   0.3703   0.0542   0.2677   0.0861   0.4375   0.0697   4.8656   0.9186   6.4992   0.5362 -1.633561 1.063616 
1 1 1    5    1   79 o   2.8972   0.7470   0.0855   0.0562   0.1046   0.0841   0.0700   0.0755   3.0878   1.0899   2.7065   1.0217 0.3812928 1.493950 
1 1 1    5    1   80 o   4.2859   0.5465   0.2193   0.0429   0.1298   0.0670   0.2812   0.0558   3.3610   0.9531   5.2108   0.5352 -1.849784 1.093093 
1 1 1    5    1   81 o   1.9403   0.6029  -0.0020   0.0436  -0.0512   0.0826   0.0170   0.0514   1.9347   0.8964   1.9459   0.8065 -0.1116455E-01 1.205847 
1 1 1    5    1   82 o   2.0762   0.6455  -0.0013   0.0491  -0.0066   0.0863   0.0012   0.0597   2.2230   0.9832   1.9295   0.8367 0.2934850 1.291044 
1 1 1    5    1   83 o   2.2192   0.6258   0.0356   0.0412   0.0204   0.0689   0.0440   0.0515   2.2026   0.9247   2.2357   0.8435 -0.3316641E-01 1.251623 
1 1 1    5    2    0 o  553.729   2.7343  3066.79   42.820  3066.79   42.820  3066.79   42.820  553.729   3.8669  553.729   3.8669 0.000000 0.000000 
1 1 1    5    2    1 o   74.702   1.2141   55.924   1.7978   56.734   2.3979   54.886   2.7169   75.321   1.5918   74.084   1.8336 1.237228 2.428180 
1 1 1    5    2    2 o  370.839   1.8811  1374.75   13.946  1356.38   19.415  1394.33   20.046  368.281   2.6359  373.397   2.6843 -5.116272 3.762105 
1 1 1    5    2    3 o  425.378   2.5440  1810.01   21.610  1816.26   29.778  1803.05   31.409  426.156   3.4938  424.601   3.6986 1.555237 5.087914 
1 1 1    5    2    4 o  535.235   2.6464  2863.26   28.312  2915.46   40.877  2815.14   39.251  539.920   3.7855  530.550   3.6990 9.369629 5.292736 
1 1 1    5    2    5 o  1084.22   5.2651 11760.17  114.169 11722.76  160.801 11798.19  162.126  1082.49   7.4274  1085.96   7.4646 -3.474976 10.53026 
1 1 1    5    2    6 f  546.586   2.6952  2987.81   29.463  2998.95   41.833  2976.86   41.502  547.596   3.8197  545.576   3.8035 2.020203 5.390403 
1 1 1    5    2    7 o  887.485   4.3177  7877.51   76.630  7939.33  109.355  7817.87  107.412  890.905   6.1373  884.066   6.0749 6.838989 8.635477 
1 1 1    5    2    8 o  418.347   2.0952  1749.83   17.527  1731.32   24.478  1769.30   25.106  416.078   2.9415  420.616   2.9845 -4.537811 4.190450 
1 1 1    5    2    9 o  329.544   1.6921  1085.30   11.145  1066.29   15.444  1105.97   16.101  326.534   2.3648  332.554   2.4208 -6.019928 3.384114 
1 1 1    5    2   10 o  821.894   4.0037  6756.67   65.811  6731.11   92.654  6782.69   93.493  820.326   5.6474  823.462   5.6768 -3.136108 8.007450 
1 1 1    5    2   11 o  500.604   2.4768  2505.34   24.789  2540.96   35.631  2471.93   34.510  504.051   3.5344  497.157   3.4707 6.893616 4.953590 
1 1 1    5    2   12 o  596.510   2.9292  3558.68   34.944  3539.19   49.103  3578.69   49.740  594.856   4.1273  598.165   4.1577 -3.309082 5.858468 
1 1 1    5    2   13 o  602.759   2.9589  3633.74   35.667  3610.49   50.060  3657.71   50.830  600.802   4.1661  604.716   4.2028 -3.914490 5.917751 
1 1 1    5    2   14 o  286.868   1.5363  822.735   8.8017  827.975   12.810  818.049   12.114  287.733   2.2261  286.004   2.1178 1.728729 3.072509 
1 1 1    5    2   15 o  323.899   2.4335  1042.98   15.319  1022.93   19.399  1076.20   24.970  319.798   3.0329  327.999   3.8064 -8.200958 4.866954 
1 1 1    5    2   16 o  726.007   3.6304  5275.97   52.694  5326.12   73.712  5223.56   75.357  729.544   5.0519  722.469   5.2152 7.075012 7.260887 
1 1 1    5    2   17 o  282.213   1.9179  795.612   10.777  786.283   14.530  807.018   16.067  280.379   2.5912  284.047   2.8283 -3.667572 3.835829 
1 1 1    5    2   18 o  260.857   1.6441  680.544   8.5772  683.938   12.192  677.217   12.069  261.501   2.3311  260.213   2.3191 1.287781 3.288216 
1 1 1    5    2   19 o  222.637   1.3981  495.557   6.2231  489.566   8.6691  501.926   8.9387  221.249   1.9591  224.024   1.9950 -2.775101 2.796116 
1 1 1    5    2   20 o  608.856   3.4591  3709.46   42.122  3703.56   59.445  3715.40   59.694  608.371   4.8856  609.341   4.8983 -0.9702148 6.918217 
1 1 1    5    2   21 o  216.152   1.4790  467.141   6.3867  469.922   9.2614  464.619   8.8192  216.765   2.1363  215.539   2.0458 1.225632 2.957907 
1 1 1    5    2   22 o  479.517   2.7545  2299.47   26.410  2328.59   37.840  2271.82   36.878  482.474   3.9215  476.559   3.8691 5.914703 5.508924 
1 1 1    5    2   23 o  306.739   2.3923  942.774   13.458  945.320   16.103  936.877   24.509  307.441   2.6189  306.038   4.0043 1.402527 4.784662 
1 1 1    5    2   24 o  337.431   2.4121  1133.09   15.756  1161.39   25.905  1116.48   19.849  340.750   3.8012  334.112   2.9704 6.637573 4.824158 
1 1 1    5    2   25 o  192.122   1.7054  367.047   6.4738  356.273   8.4631  382.243   10.051  188.744   2.2420  195.500   2.5706 -6.755722 3.410895 
1 1 1    5    2   26 o  215.079   1.7262  462.698   7.4240  466.413   10.421  458.869   10.579  215.956   2.4128  214.202   2.4694 1.754120 3.452459 
1 1 1    5    2   27 o  518.714   3.9187  2697.52   39.279  2713.36   49.603  2670.87   64.317  520.797   4.7622  516.631   6.2246 4.166016 7.837398 
1 1 1    5    2   28 o  206.347   1.8352  424.998   7.3350  429.232   12.000  422.472   9.2679  207.162   2.8963  205.531   2.2546 1.631180 3.670380 
1 1 1    5    2   29 f  339.205   2.0640  1151.18   13.981  1157.69   19.279  1143.97   20.305  340.218   2.8333  338.192   3.0020 2.025879 4.127910 
1 1 1    5    2   30 o  449.696   2.8369  2023.29   25.453  2026.03   34.822  2020.15   37.298  450.029   3.8688  449.363   4.1501 0.6665955 5.673705 
1 1 1    5    2   31 o  412.725   2.5304  1703.86   20.885  1695.47   29.273  1712.56   29.805  411.691   3.5552  413.760   3.6017 -2.068146 5.060799 
1 1 1    5    2   32 o  117.463   1.7583  137.828   4.1226  135.410   5.6351  140.614   6.0473  116.356   2.4215  118.570   2.5501 -2.213814 3.516610 
1 1 1    5    2   33 o   77.209   1.8062   59.666   2.7700   59.986   3.7118   59.263   4.1613   77.444   2.3964   76.974   2.7031 0.4699249 3.612401 
1 1 1    5    2   34 o  659.788   3.6278  4357.80   47.864  4268.74   67.751  4446.54   67.628  653.050   5.1873  666.525   5.0731 -13.47522 7.255667 
1 1 1    5    2   35 o  136.184   1.6467  186.344   4.4090  180.766   6.8448  190.301   5.7641  134.431   2.5459  137.937   2.0894 -3.506058 3.293476 
1 1 1    5    2   36 o  276.684   1.5915  764.743   8.7937  748.620   12.062  783.033   12.847  273.577   2.2045  279.791   2.2959 -6.214600 3.182920 
1 1 1    5    2   37 o  288.416   1.6402  832.048   9.4597  829.524   13.244  834.677   13.516  287.970   2.2995  288.862   2.3396 -0.8914490 3.280469 
1 1 1    5    2   38 o  118.190   1.0546  139.654   2.4883  138.765   3.4125  140.663   3.6362  117.789   1.4485  118.590   1.5331 -0.8013000 2.109194 
1 1 1    5    2   39 o  225.738   1.3345  509.771   6.0246  512.797   8.4986  506.714   8.5417  226.412   1.8768  225.064   1.8976 1.347961 2.668955 
1 1 1    5    2   40 o  112.403   0.9815  126.385   2.2005  126.567   3.0059  126.175   3.2303  112.492   1.3361  112.315   1.4380 0.1760941 1.962906 
1 1 1    5    2   41 o  147.758   1.0656  219.499   3.0997  211.808   4.7832  225.068   4.0700  145.511   1.6436  150.005   1.3566 -4.494003 2.131136 
1 1 1    5    2   42 o  218.028   1.1668  475.730   5.0859  483.422   7.1313  467.768   7.2556  219.823   1.6220  216.232   1.6777 3.591568 2.333627 
1 1 1    5    2   43 o   33.399   1.1623   11.057   0.7728   9.8959   1.0381   12.501   1.1574   31.450   1.6503   35.348   1.6371 -3.897963 2.324604 
1 1 1    5    2   44 o  255.375   1.3243  652.446   6.7521  648.656   9.2673  656.734   9.8579  254.591   1.8200  256.160   1.9242 -1.568924 2.648574 
1 1 1    5    2   45 o  247.852   1.2844  613.768   6.3443  602.504   8.5815  627.346   9.4217  245.357   1.7488  250.347   1.8817 -4.990448 2.568875 
1 1 1    5    2   46 o  101.343   0.8311  103.389   1.6386   99.920   2.6204  105.616   2.0997   99.934   1.3110  102.753   1.0217 -2.819534 1.662158 
1 1 1    5    2   47 o   29.297   1.0284   8.5099   0.5995   7.8154   0.7999   9.3998   0.9054   27.946   1.4312   30.647   1.4772 -2.701349 2.056798 
1 1 1    5    2   48 o   95.842   0.6424   91.809   1.2264   91.034   1.6580   92.746   1.8223   95.397   0.8690   96.287   0.9463 -0.8903122 1.284789 
1 1 1    5    2   49 o   61.210   0.8288   36.992   0.9066   38.597   1.7451   36.399   1.0610   62.099   1.4051   60.321   0.8795 1.777790 1.657626 
1 1 1    5    2   50 f   48.358   0.5969   23.396   0.5773   23.538   0.8111   23.250   0.8217   48.507   0.8361   48.209   0.8523 0.2988434 1.193888 
1 1 1    5    2   51 o   16.984   1.3068   2.8910   0.4438   2.8523   0.6302   2.9292   0.6252   16.871   1.8676   17.097   1.8284 -0.2266102 2.613628 
1 1 1    5    2   52 o   93.695   0.5827   87.827   1.0919   87.678   1.5330   87.980   1.5556   93.615   0.8188   93.775   0.8294 -0.1602631 1.165496 
1 1 1    5    2   53 o   64.358   0.5382   41.428   0.6927   40.596   0.9704   42.292   0.9891   63.700   0.7617   65.017   0.7606 -1.316723 1.076426 
1 1 1    5    2   54 o   46.020   0.5960   21.000   0.5394   22.227   0.8536   20.184   0.6961   47.127   0.9056   44.913   0.7749 2.214092 1.191904 
1 1 1    5    2   55 o   25.753   0.7729   6.7571   0.3855   6.1389   0.6124   7.1629   0.4961   24.755   1.2369   26.751   0.9273 -1.995188 1.545845 
1 1 1    5    2   56 o   43.090   0.4987   18.273   0.4184   19.888   0.6861   17.317   0.5280   44.578   0.7696   41.602   0.6345 2.976009 0.9974377 
1 1 1    5    2   57 f   39.331   0.5250   15.593   0.4059   14.853   0.6271   16.126   0.5325   38.518   0.8140   40.143   0.6632 -1.625114 1.049985 
1 1 1    5    2   58 o   27.522   0.8359   7.8207   0.3800   7.1927   0.7958   8.0060   0.4324   26.764   1.4868   28.280   0.7645 -1.515097 1.671815 
1 1 1    5    2   59 o   32.583   0.6923   10.659   0.3824   10.607   0.7881   10.675   0.4373   32.511   1.2120   32.656   0.6696 -0.1448860 1.384677 
1 1 1    5    2   60 f   44.400   0.5532   19.700   0.4410   19.857   0.8354   19.640   0.5192   44.504   0.9385   44.295   0.5861 0.2097282 1.106492 
1 1 1    5    2   61 o   5.5535   1.6879   0.0192   0.2948  -0.0305   0.6069   0.0346   0.3373   6.2437   2.6868   4.8632   2.0438 1.380501 3.375793 
1 1 1    5    2   62 o   8.8242   1.7973   0.8405   0.3336   0.6479   0.5571   0.9482   0.4166   8.2052   2.8137   9.4431   2.2372 -1.237856 3.594650 
1 1 1    5    2   63 o   8.7941   1.9148   0.5652   0.3259   1.3841   0.7155   0.3509   0.3660   11.273   3.0849   6.3151   2.2691 4.958129 3.829576 
1 1 1    5    2   64 o   35.840   0.4866   12.941   0.3319   12.721   0.5615   13.059   0.4115   35.585   0.7889   36.095   0.5700 -0.5091705 0.9732565 
1 1 1    5    2   65 o   15.526   0.9597   2.6953   0.2543   1.9492   0.4710   3.0023   0.3021   13.783   1.7086   17.268   0.8747 -3.485502 1.919465 
1 1 1    5    2   66 o   17.829   0.7529   3.2260   0.2656   3.1813   0.4046   3.2599   0.3521   17.703   1.1428   17.955   0.9804 -0.2527485 1.505715 
1 1 1    5    2   67 o   31.381   0.4617   9.8949   0.2807   9.9603   0.4583   9.8556   0.3552   31.441   0.7289   31.322   0.5670 0.1190643 0.9234315 
1 1 1    5    2   68 o   8.9250   1.2860   0.8418   0.2142   0.9764   0.3628   0.7698   0.2654   9.3989   1.9909   8.4510   1.6284 0.9478741 2.571995 
1 1 1    5    2   69 o   11.693   0.7997   1.3567   0.1835   1.6813   0.2966   1.1556   0.2335   12.778   1.1607   10.609   1.1005 2.168974 1.599498 
1 1 1    5    2   70 o   10.678   0.8677   1.1900   0.1810   1.2034   0.2887   1.1813   0.2324   10.678   1.3520   10.679   1.0881 -0.9241104E-03 1.735434 
1 1 1    5    2   71 o   4.9787   1.2488   0.2084   0.1585   0.4298   0.2612   0.0794   0.1994   6.0865   1.9219   3.8708   1.5953 2.215701 2.497700 
1 1 1    5    2   72 o   6.6910   1.1003   0.5368   0.1467   0.3860   0.2367   0.6308   0.1870   5.7124   1.8323   7.6697   1.2188 -1.957324 2.200626 
1 1 1    5    2   73 o   4.5114   1.1580   0.2183   0.1328   0.2264   0.2130   0.2131   0.1699   4.6116   1.7210   4.4113   1.5499 0.2002745 2.316038 
1 1 1    5    2   74 o   10.006   0.5675   1.0859   0.0996   0.9626   0.1873   1.1344   0.1176   9.4806   0.9881   10.532   0.5584 -1.051570 1.134935 
1 1 1    5    2   75 o   6.1825   0.8366   0.4022   0.0892   0.5298   0.1814   0.3615   0.1024   6.5707   1.4207   5.7942   0.8837 0.7765393 1.673142 
1 1 1    5    2   76 o   3.7630   0.8759   0.1812   0.0803   0.0643   0.1600   0.2205   0.0929   3.2106   1.3806   4.3154   1.0783 -1.104785 1.751766 
1 1 1    5    2   77 o   3.9355   0.8614   0.1894   0.0721   0.1734   0.1336   0.1959   0.0857   3.7891   1.3698   4.0820   1.0447 -0.2928660 1.722762 
1 1 1    5    2   78 o   2.9824   0.7964   0.0909   0.0650   0.0376   0.1196   0.1133   0.0774   2.8024   1.1990   3.1625   1.0485 -0.3601339 1.592785 
1 1 1    5    2   79 o   4.6302   0.6045   0.2223   0.0404   0.2615   0.1025   0.2150   0.0439   4.6884   1.1095   4.5720   0.4805 0.1164427 1.209030 
1 1 1    5    2   80 o   2.8305   0.6842   0.0875   0.0469   0.0662   0.0757   0.1007   0.0597   2.6696   1.0183   2.9914   0.9141 -0.3217528 1.368353 
1 1 1    5    2   81 o   5.9457   0.4029   0.3766   0.0403   0.3505   0.0818   0.3849   0.0463   5.7415   0.7124   6.1500   0.3767 -0.4085593 0.8058546 
1 1 1    5    2   82 o   2.3055   0.6778   0.0286   0.0493   0.0241   0.0864   0.0308   0.0601   2.4223   1.0270   2.1887   0.8848 0.2336392 1.355580 
1 1 1    5    3    0 o  193.112   1.4561  373.056   7.9512  373.056   7.9512  373.056   7.9512  193.112   2.0592  193.112   2.0592 0.000000 0.000000 
1 1 1    5    3    1 o  795.118   3.8822  6323.49   61.735  6339.15   87.572  6308.02   87.043  796.096   5.5001  794.140   5.4804 1.956177 7.764342 
1 1 1    5    3    2 o  969.716   4.7222  9405.89   91.576  9347.68  128.553  9465.85  130.485  966.672   6.6493  972.760   6.7070 -6.088074 9.444376 
1 1 1    5    3    3 o  482.170   2.4027  2325.08   23.170  2323.62   32.742  2326.55   32.794  482.018   3.3963  482.322   3.3996 -0.3039246 4.805442 
1 1 1    5    3    4 o  1478.69   7.1697 21880.76  212.024 21770.28  298.014 21994.00  301.714  1474.91   10.103  1482.46   10.176 -7.550537 14.33941 
1 1 1    5    3    5 o  673.965   3.3043  4542.76   44.537  4519.58   62.601  4566.53   63.375  672.224   4.6563  675.706   4.6895 -3.482056 6.608532 
1 1 1    5    3    6 f  272.169   1.7977  740.134   9.7753  727.171   13.471  754.552   14.207  269.655   2.4979  274.684   2.5860 -5.029358 3.595395 
1 1 1    5    3    7 o  403.419   2.2379  1629.15   18.003  1649.12   24.621  1606.20   26.392  406.080   3.0316  400.758   3.2927 5.321869 4.475780 
1 1 1    5    3    8 o  377.600   2.1047  1425.52   15.891  1443.53   22.770  1408.41   22.188  379.925   2.9967  375.276   2.9562 4.649445 4.209455 
1 1 1    5    3    9 o  275.492   1.4738  758.403   8.1155  743.529   11.240  774.602   11.730  272.672   2.0610  278.311   2.1074 -5.639008 2.947687 
1 1 1    5    3   10 o  137.870   1.6218  190.277   4.4489  188.220   6.6189  191.972   6.0088  137.189   2.4123  138.551   2.1684 -1.361389 3.243670 
1 1 1    5    3   11 o  478.692   2.3815  2291.47   22.798  2309.62   32.524  2273.94   31.966  480.555   3.3840  476.829   3.3519 3.725616 4.763079 
1 1 1    5    3   12 o  367.707   2.3887  1352.13   17.513  1350.24   23.847  1354.35   25.804  367.429   3.2451  367.984   3.5061 -0.5545044 4.777357 
1 1 1    5    3   13 o  478.697   2.3826  2291.91   22.810  2300.38   32.400  2283.60   32.119  479.573   3.3780  477.822   3.3610 1.751587 4.765199 
1 1 1    5    3   14 o  390.890   1.9763  1527.44   15.443  1553.36   22.238  1503.29   21.463  394.092   2.8214  387.689   2.7680 6.403107 3.952535 
1 1 1    5    3   15 o  682.603   3.3436  4662.30   45.646  4658.33   64.466  4666.29   64.642  682.312   4.7241  682.895   4.7329 -0.5825806 6.687128 
1 1 1    5    3   16 o  809.975   3.9549  6565.99   64.062  6610.95   91.341  6522.47   89.871  812.700   5.6196  807.251   5.5665 5.449463 7.909847 
1 1 1    5    3   17 o  462.929   2.6012  2143.72   24.045  2146.84   35.025  2140.93   33.069  463.242   3.7804  462.615   3.5741 0.6276245 5.202461 
1 1 1    5    3   18 o  244.926   1.9090  598.464   9.3116  584.070   12.536  616.179   13.907  241.652   2.5939  248.201   2.8016 -6.549271 3.818006 
1 1 1    5    3   19 o  230.715   1.4563  532.037   6.7077  537.532   9.8057  527.205   9.1958  231.833   2.1148  229.597   2.0026 2.236130 2.912541 
1 1 1    5    3   20 o  557.998   3.2842  3114.01   36.563  3134.33   53.685  3096.43   49.934  559.685   4.7960  556.312   4.4879 3.373657 6.568349 
1 1 1    5    3   21 o  175.277   1.5955  307.247   5.5931  305.186   7.8860  309.333   7.9340  174.686   2.2572  175.868   2.2557 -1.182922 3.191067 
1 1 1    5    3   22 o  592.454   3.5709  3511.81   42.312  3511.15   59.817  3512.46   59.859  592.399   5.0487  592.510   5.0513 -0.1105957 7.141808 
1 1 1    5    3   23 o  208.791   1.8069  436.124   7.5264  437.958   10.298  434.021   11.027  209.263   2.4606  208.319   2.6467 0.9445190 3.613804 
1 1 1    5    3   24 o  230.576   1.9212  530.898   8.8129  539.500   13.205  523.988   11.834  232.256   2.8427  228.895   2.5851 3.360611 3.842334 
1 1 1    5    3   25 o   69.398   1.9243   48.413   2.6544   50.966   3.6206   45.448   3.9029   71.387   2.5359   67.410   2.8949 3.976250 3.848552 
1 1 1    5    3   26 o  239.268   1.6813  572.403   8.0346  575.194   11.687  569.901   11.064  239.820   2.4366  238.715   2.3174 1.104843 3.362621 
1 1 1    5    3   27 o  367.705   2.3726  1353.17   17.431  1373.56   24.231  1331.30   25.095  370.580   3.2693  364.830   3.4393 5.749512 4.745239 
1 1 1    5    3   28 o  672.871   4.0669  4530.84   54.304  4532.18   72.429  4529.12   82.067  673.013   5.3809  672.729   6.0996 0.2849121 8.133838 
1 1 1    5    3   29 o  312.800   2.3122  978.531   14.463  987.447   20.664  969.970   20.250  314.197   3.2883  311.404   3.2513 2.792114 4.624321 
1 1 1    5    3   30 o   38.291   2.9667   14.407   2.2364   13.291   2.8758   16.116   3.5574   36.449   3.9450   40.134   4.4319 -3.685158 5.933335 
1 1 1    5    3   31 f  279.389   2.0248  779.495   11.271  794.762   16.754  766.874   15.234  281.882   2.9719  276.897   2.7509 4.985046 4.049593 
1 1 1    5    3   32 f  256.193   1.9843  657.384   9.9923  661.363   13.003  651.646   15.615  257.146   2.5284  255.240   3.0588 1.906754 3.968533 
1 1 1    5    3   33 o  545.479   2.9453  2977.08   32.131  2986.34   45.549  2967.91   45.333  546.323   4.1687  544.635   4.1618 1.688477 5.890540 
1 1 1    5    3   34 o  306.671   1.7416  940.442   10.678  932.238   14.872  949.172   15.341  305.292   2.4357  308.051   2.4901 -2.758698 3.483294 
1 1 1    5    3   35 o  108.367   1.3486  117.567   2.9199  122.300   4.1013  112.702   4.1579  110.581   1.8544  106.152   1.9585 4.428673 2.697126 
1 1 1    5    3   36 o  197.045   1.2990  388.324   5.1189  381.915   7.2173  394.811   7.2613  195.409   1.8467  198.682   1.8274 -3.272171 2.598008 
1 1 1    5    3   37 o  253.176   1.4810  641.081   7.4960  638.418   10.446  643.908   10.763  252.635   2.0674  253.717   2.1211 -1.082184 2.961949 
1 1 1    5    3   38 o   48.223   1.7446   23.544   1.6501   24.891   2.1699   21.696   2.5409   49.881   2.1750   46.564   2.7284 3.317318 3.489236 
1 1 1    5    3   39 o  122.059   1.0241  149.213   2.4932  151.961   3.4203  146.096   3.6418  123.261   1.3874  120.857   1.5067 2.404144 2.048178 
1 1 1    5    3   40 o  175.039   1.1237  305.880   3.9230  298.966   5.3270  314.075   5.7989  172.883   1.5406  177.195   1.6363 -4.311722 2.247461 
1 1 1    5    3   41 o  127.210   0.9744  162.064   2.4755  166.457   3.4389  157.339   3.5664  129.002   1.3329  125.417   1.4218 3.585014 1.948873 
1 1 1    5    3   42 f  239.273   1.4046  571.337   6.6843  558.903   8.9474  587.041   10.055  236.342   1.8929  242.204   2.0758 -5.861877 2.809276 
1 1 1    5    3   43 o   43.174   1.1988   18.640   1.0346   18.331   1.4362   18.973   1.4916   42.803   1.6777   43.546   1.7127 -0.7430763 2.397510 
1 1 1    5    3   44 o   71.738   0.9785   51.663   1.3930   49.985   2.0867   53.011   1.8708   70.681   1.4761   72.794   1.2850 -2.113083 1.957092 
1 1 1    5    3   45 o  156.826   1.0273  245.769   3.2181  240.077   4.4218  252.179   4.6924  154.899   1.4273  158.752   1.4779 -3.852814 2.054605 
1 1 1    5    3   46 o  121.694   0.8779  148.442   2.1293  144.504   3.1205  151.874   2.9129  120.178   1.2983  123.210   1.1821 -3.031868 1.755818 
1 1 1    5    3   47 o  129.772   0.8351  168.494   2.1674  168.333   3.0543  168.657   3.0763  129.710   1.1773  129.834   1.1847 -0.1243591 1.670215 
1 1 1    5    3   48 o   89.555   0.7298   80.244   1.3066   80.002   1.8749   80.473   1.8219   89.423   1.0483   89.687   1.0157 -0.2639618 1.459657 
1 1 1    5    3   49 o  112.015   0.7762  125.492   1.7382  127.287   2.5011  123.814   2.4174  112.789   1.1088  111.241   1.0866 1.548088 1.552431 
1 1 1    5    3   50 o   53.360   0.7169   28.486   0.7650   28.903   1.0875   28.078   1.0764   53.746   1.0117   52.973   1.0160 0.7730446 1.433833 
1 1 1    5    3   51 o   74.858   0.6498   56.016   0.9723   57.637   1.4034   54.520   1.3483   75.899   0.9245   73.818   0.9132 2.080154 1.299518 
1 1 1    5    3   52 o   64.442   0.6762   41.532   0.8700   41.936   1.2711   41.176   1.1933   64.735   0.9818   64.148   0.9301 0.5867081 1.352392 
1 1 1    5    3   53 o   51.640   0.6291   26.674   0.6496   25.915   0.9087   27.467   0.9289   50.889   0.8928   52.392   0.8865 -1.502048 1.258142 
1 1 1    5    3   54 f  119.395   0.7507  142.687   1.7921  143.879   2.5684  141.556   2.5017  119.880   1.0712  118.911   1.0519 0.9693069 1.501352 
1 1 1    5    3   55 o   12.935   1.6846   1.7096   0.4261   1.5458   0.5895   1.8887   0.6165   12.167   2.5084   13.703   2.2494 -1.536115 3.369201 
1 1 1    5    3   56 o   64.810   0.5827   42.055   0.7551   41.382   1.0766   42.707   1.0593   64.298   0.8372   65.321   0.8108 -1.023033 1.165491 
1 1 1    5    3   57 o   31.052   0.8116   9.8668   0.4908   8.6061   0.7571   10.781   0.6446   29.296   1.2921   32.808   0.9824 -3.512236 1.623175 
1 1 1    5    3   58 o   35.450   0.6831   12.566   0.4748   12.711   0.7514   12.469   0.6126   35.614   1.0549   35.285   0.8680 0.3282051 1.366142 
1 1 1    5    3   59 o   28.066   0.9145   8.0260   0.4580   7.6520   0.8634   8.1724   0.5402   27.577   1.5654   28.555   0.9459 -0.9780560 1.829025 
1 1 1    5    3   60 o   36.923   0.5882   13.476   0.4210   14.401   0.6962   12.942   0.5285   37.901   0.9185   35.946   0.7351 1.954651 1.176443 
1 1 1    5    3   61 o   27.867   0.6757   7.7904   0.3635   7.7964   0.5980   7.7868   0.4579   27.863   1.0732   27.870   0.8214 -0.7293701E-02 1.351440 
1 1 1    5    3   62 o   24.999   0.7294   6.2698   0.3617   6.3747   0.5498   6.1897   0.4802   25.175   1.0920   24.823   0.9673 0.3525124 1.458809 
1 1 1    5    3   63 o   6.2170   1.7430   0.1839   0.3021   0.4164   0.5489   0.0829   0.3619   7.2641   2.7506   5.1698   2.1414 2.094334 3.485929 
1 1 1    5    3   64 o   18.550   0.7475   3.4397   0.2672   3.5856   0.4456   3.3578   0.3339   18.835   1.1830   18.266   0.9140 0.5689373 1.494957 
1 1 1    5    3   65 o   8.9695   1.4258   0.8766   0.2422   0.8105   0.4039   0.9137   0.3026   8.6383   2.2974   9.3008   1.6893 -0.6625118 2.851629 
1 1 1    5    3   66 o   9.5861   1.1772   0.9552   0.2187   1.0249   0.3371   0.9046   0.2875   9.7954   1.7871   9.3768   1.5329 0.4185448 2.354428 
1 1 1    5    3   67 o   17.486   0.5939   3.1926   0.1971   2.7239   0.3210   3.4765   0.2498   16.388   0.9794   18.583   0.6721 -2.194920 1.187870 
1 1 1    5    3   68 o   7.3696   1.2518   0.5557   0.1825   0.8422   0.2956   0.3792   0.2320   8.8011   1.7412   5.9380   1.7990 2.863167 2.503580 
1 1 1    5    3   69 o   25.154   0.3629   6.4702   0.1758   5.9566   0.2842   6.7887   0.2238   24.309   0.5845   25.999   0.4303 -1.689821 0.7258075 
1 1 1    5    3   70 o   15.292   0.4878   2.4724   0.1331   2.1455   0.2438   2.6114   0.1589   14.486   0.8415   16.098   0.4937 -1.611692 0.9756078 
1 1 1    5    3   71 o   14.636   0.4446   2.2103   0.1217   2.0753   0.2101   2.2784   0.1493   14.252   0.7372   15.020   0.4971 -0.7685127 0.8891757 
1 1 1    5    3   72 o   10.109   0.5688   1.0567   0.1065   1.0515   0.1899   1.0591   0.1286   10.029   0.9467   10.189   0.6309 -0.1597891 1.137671 
1 1 1    5    3   73 o   14.622   0.3563   2.1840   0.0967   2.1367   0.1713   2.2061   0.1172   14.462   0.5921   14.782   0.3963 -0.3194008 0.7125083 
1 1 1    5    3   74 o   5.3181   0.9178   0.3227   0.0923   0.3514   0.1622   0.3089   0.1122   5.3991   1.4653   5.2371   1.1057 0.1620317 1.835627 
1 1 1    5    3   75 o   6.0525   0.7494   0.4293   0.0804   0.3699   0.1418   0.4574   0.0976   5.5267   1.3025   6.5783   0.7417 -1.051526 1.498851 
1 1 1    5    3   76 o   4.4555   0.8913   0.2601   0.0834   0.1846   0.1528   0.2922   0.0996   3.8918   1.4567   5.0191   1.0272 -1.127341 1.782506 
1 1 1    5    3   77 o   2.8974   0.7924   0.0622   0.0761  -0.0975   0.1318   0.1422   0.0933   2.3123   1.0891   3.4825   1.1513 -1.170186 1.584795 
1 1 1    5    3   78 o   2.5415   0.7755   0.0177   0.0674   0.0446   0.1194   0.0052   0.0816   2.8410   1.2060   2.2421   0.9753 0.5988283 1.551060 
1 1 1    5    3   79 o   2.6276   0.7147   0.0573   0.0577  -0.0374   0.1029   0.1007   0.0697   2.2501   1.0259   3.0052   0.9953 -0.7551231 1.429370 
1 1 1    5    3   80 o   2.3868   0.7175   0.0214   0.0598   0.0251   0.0876   0.0182   0.0819   2.4409   1.0343   2.3327   0.9947 0.1082194 1.434987 
1 1 1    5    3   81 o   2.8534   0.7584   0.0805   0.0587   0.0763   0.0810   0.0851   0.0851   2.8009   1.0578   2.9060   1.0870 -0.1051300 1.516744 
1 1 1    5    3   82 o   2.5326   0.7132   0.0445   0.0570  -0.0057   0.0867   0.0826   0.0756   2.2339   0.9872   2.8313   1.0296 -0.5973577 1.426437 
1 1 1    5    4    0 o  850.860   4.1548  7241.60   99.978  7241.60   99.978  7241.60   99.978  850.860   5.8757  850.860   5.8757 0.000000 0.000000 
1 1 1    5    4    1 o  589.989   2.9141  3481.31   34.386  3480.68   48.614  3481.93   48.643  589.936   4.1203  590.042   4.1220 -0.1061401 5.828201 
1 1 1    5    4    2 o  1288.84   6.2540 16618.19  161.186 16477.30  225.669 16764.93  230.304  1283.27   8.7927  1294.41   8.8961 -11.14355 12.50809 
1 1 1    5    4    3 o  649.550   3.1974  4219.45   41.534  4193.43   58.309  4246.25   59.177  647.518   4.5025  651.583   4.5410 -4.064880 6.394744 
1 1 1    5    4    4 o  797.456   3.8993  6360.67   62.189  6382.83   88.285  6338.85   87.615  798.834   5.5259  796.078   5.5029 2.756226 7.798553 
1 1 1    5    4    5 o  436.797   2.2017  1907.20   19.226  1879.25   26.747  1937.09   27.657  433.487   3.0851  440.108   3.1420 -6.620789 4.403413 
1 1 1    5    4    6 o  669.848   3.2902  4486.17   44.065  4545.62   63.286  4430.22   61.391  674.153   4.6937  665.543   4.6121 8.610474 6.580448 
1 1 1    5    4    7 o  349.882   1.9013  1224.70   13.256  1218.82   19.578  1229.68   18.013  349.105   2.8040  350.659   2.5684 -1.553680 3.802527 
1 1 1    5    4    8 o  530.494   2.6327  2813.33   27.921  2856.40   40.175  2773.10   38.832  534.418   3.7587  526.570   3.6872 7.847961 5.265335 
1 1 1    5    4    9 f  205.031   1.3184  419.278   5.3867  432.940   8.0164  408.030   7.2736  208.068   1.9264  201.994   1.8005 6.074020 2.636772 
1 1 1    5    4   10 o  472.335   2.3606  2230.06   22.289  2194.16   30.943  2268.77   32.132  468.387   3.3032  476.283   3.3732 -7.896088 4.721176 
1 1 1    5    4   11 o  111.919   1.3016  125.327   2.9085  124.179   4.2281  126.357   4.0072  111.433   1.8972  112.406   1.7824 -0.9734497 2.603143 
1 1 1    5    4   12 f  289.780   1.5467  839.798   8.9641  838.786   12.656  840.816   12.699  289.605   2.1850  289.955   2.1897 -0.3503113 3.093428 
1 1 1    5    4   13 o  137.992   1.0935  190.492   3.0169  186.017   4.2850  194.892   4.2482  136.384   1.5709  139.600   1.5216 -3.215744 2.187023 
1 1 1    5    4   14 o  252.105   1.4473  635.442   7.2955  627.482   10.179  643.850   10.462  250.482   2.0319  253.727   2.0616 -3.245407 2.894606 
1 1 1    5    4   15 o  135.925   1.1079  184.769   3.0116  186.877   4.2658  182.673   4.2522  136.698   1.5603  135.152   1.5731 1.546417 2.215702 
1 1 1    5    4   16 o  366.515   2.0677  1341.50   15.033  1360.45   22.837  1327.00   19.969  368.791   3.0963  364.240   2.7412 4.550446 4.135352 
1 1 1    5    4   17 o  440.681   2.4164  1941.71   21.287  1972.08   30.664  1913.46   29.576  444.004   3.4531  437.359   3.3812 6.645935 4.832790 
1 1 1    5    4   18 o  206.878   1.5114  426.810   6.1439  434.555   9.6756  421.578   7.9530  208.444   2.3209  205.313   1.9368 3.131042 3.022883 
1 1 1    5    4   19 o  980.106   5.2285  9619.85  102.490  9607.64  144.799  9632.10  145.085  979.483   7.3916  980.728   7.3968 -1.245422 10.45701 
1 1 1    5    4   20 o  425.670   2.8217  1815.21   23.827  1833.47   31.820  1791.90   35.948  428.121   3.7163  423.219   4.2470 4.901947 5.643391 
1 1 1    5    4   21 o  587.420   3.5693  3453.98   41.630  3465.40   55.675  3439.51   62.696  588.540   4.7299  586.300   5.3467 2.239807 7.138609 
1 1 1    5    4   22 o  755.304   4.4646  5704.91   66.275  5686.97   86.029  5731.10  103.949  753.895   5.7056  756.713   6.8684 -2.818054 8.929137 
1 1 1    5    4   23 o  672.960   4.0453  4530.51   54.438  4572.28   77.779  4490.39   76.219  675.998   5.7529  669.922   5.6887 6.076538 8.090550 
1 1 1    5    4   24 o  971.166   5.7928  9438.61  112.477  9324.03  156.688  9560.43  161.557  965.097   8.1177  977.236   8.2660 -12.13873 11.58554 
1 1 1    5    4   25 f  352.651   2.3785  1243.00   16.765  1221.53   23.218  1266.38   24.232  349.473   3.3219  355.828   3.4050 -6.355347 4.756994 
1 1 1    5    4   26 o  507.288   2.8356  2572.26   28.696  2548.71   39.122  2599.69   42.219  504.781   3.8751  509.795   4.1408 -5.013763 5.671207 
1 1 1    5    4   27 o  622.141   3.8661  3874.34   48.052  3839.36   69.434  3906.49   66.567  619.436   5.6046  624.846   5.3267 -5.410400 7.732100 
1 1 1    5    4   28 o  480.253   2.7586  2305.71   26.479  2268.33   36.673  2346.42   38.272  476.191   3.8507  484.314   3.9511 -8.122681 5.517155 
1 1 1    5    4   29 o  270.761   2.0649  732.892   11.179  750.938   16.032  715.815   15.595  274.003   2.9255  267.519   2.9148 6.484528 4.129732 
1 1 1    5    4   30 o  383.192   2.2391  1468.43   17.155  1455.97   23.937  1481.59   24.599  381.522   3.1371  384.862   3.1958 -3.340637 4.478219 
1 1 1    5    4   31 o  688.110   4.1651  4727.55   56.626  4664.46   74.273  4815.13   87.508  682.690   5.4397  693.530   6.3089 -10.84021 8.330230 
1 1 1    5    4   32 o  167.870   1.6211  282.121   5.4289  277.712   7.9303  286.010   7.4476  166.633   2.3796  169.106   2.2020 -2.473099 3.242115 
1 1 1    5    4   33 o  232.829   1.7035  542.044   7.9290  537.313   11.025  547.113   11.412  231.778   2.3783  233.881   2.4397 -2.102966 3.407085 
1 1 1    5    4   34 o  653.542   3.5061  4270.04   45.771  4173.87   62.912  4378.18   66.715  645.746   4.8712  661.339   5.0439 -15.59314 7.012144 
1 1 1    5    4   35 o  249.347   1.6380  623.390   8.0841  611.155   12.287  632.729   10.735  247.179   2.4855  251.514   2.1341 -4.334503 3.275933 
1 1 1    5    4   36 o  174.919   1.1934  305.729   4.1669  301.562   5.7021  310.505   6.1043  173.642   1.6419  176.197   1.7322 -2.554367 2.386744 
1 1 1    5    4   37 o  164.164   1.1743  269.528   3.8553  271.507   5.4877  267.600   5.4174  164.758   1.6654  163.569   1.6560 1.189713 2.348580 
1 1 1    5    4   38 o  320.114   1.7848  1024.17   11.413  1003.38   15.692  1047.53   16.628  316.672   2.4777  323.557   2.5696 -6.884918 3.569597 
1 1 1    5    4   39 o  254.640   1.5403  648.646   7.8434  661.592   11.158  636.000   11.028  257.152   2.1695  252.128   2.1869 5.023895 3.080511 
1 1 1    5    4   40 o   57.573   1.2932   33.032   1.4741   32.290   1.9415   34.042   2.2652   56.814   1.7086   58.332   1.9416 -1.518200 2.586354 
1 1 1    5    4   41 o  163.635   1.4682  267.986   4.8025  266.239   6.8887  269.638   6.6988  163.114   2.1116  164.156   2.0404 -1.041595 2.936350 
1 1 1    5    4   42 o  127.705   0.9584  163.121   2.4477  164.896   3.4813  161.385   3.4421  128.392   1.3557  127.018   1.3550 1.374153 1.916748 
1 1 1    5    4   43 o  113.780   0.9149  129.435   2.0785  128.360   2.8521  130.653   3.0353  113.277   1.2589  114.282   1.3280 -1.005173 1.829850 
1 1 1    5    4   44 o  109.722   0.9281  120.359   2.0206  119.781   2.6909  121.106   3.0596  109.423   1.2296  110.021   1.3905 -0.5974503 1.856146 
1 1 1    5    4   45 o  100.878   0.8327  101.649   1.6779   98.930   2.3039  104.720   2.4484   99.444   1.1584  102.311   1.1965 -2.867607 1.665415 
1 1 1    5    4   46 o   83.277   0.7693   69.327   1.2807   70.979   1.8463   67.794   1.7780   84.232   1.0960   82.321   1.0799 1.910950 1.538611 
1 1 1    5    4   47 o   43.972   0.9163   19.326   0.8053   18.396   1.1197   20.324   1.1591   42.876   1.3057   45.067   1.2860 -2.191425 1.832639 
1 1 1    5    4   48 o   96.846   0.7994   93.832   1.5362   93.943   2.3238   93.746   2.0475   96.893   1.1991   96.799   1.0576 0.9439850E-01 1.598877 
1 1 1    5    4   49 o  113.345   0.7643  128.564   1.7309  128.967   2.3969  128.125   2.5021  113.532   1.0556  113.158   1.1056 0.3743286 1.528595 
1 1 1    5    4   50 f   43.574   0.8528   19.079   0.7401   17.380   1.0593   20.698   1.0344   41.670   1.2711   45.478   1.1372 -3.808144 1.705567 
1 1 1    5    4   51 o   35.629   0.9394   12.784   0.6649   11.231   0.9495   14.277   0.9312   33.491   1.4176   37.766   1.2329 -4.275814 1.878704 
1 1 1    5    4   52 o   9.8951   2.3627   0.9082   0.5664   0.5997   0.8322   1.1744   0.7730   9.0156   3.3945   10.775   3.2874 -1.758945 4.725420 
1 1 1    5    4   53 o   63.649   0.6382   40.555   0.8121   39.739   1.1556   41.351   1.1414   63.015   0.9169   64.282   0.8878 -1.266918 1.276311 
1 1 1    5    4   54 o   49.156   0.6789   24.303   0.6641   22.531   0.9644   25.901   0.9159   47.440   1.0164   50.872   0.9002 -3.431255 1.357762 
1 1 1    5    4   55 o   21.903   1.1043   4.8348   0.4792   4.6224   0.7198   5.0038   0.6422   21.464   1.6768   22.342   1.4373 -0.8779469 2.208501 
1 1 1    5    4   56 o   87.834   0.6195   77.067   1.0861   79.766   1.5974   74.747   1.4811   89.259   0.8948   86.410   0.8570 2.849854 1.239047 
1 1 1    5    4   57 o   43.403   0.6463   18.944   0.5585   17.110   0.7979   20.706   0.7820   41.332   0.9652   45.475   0.8598 -4.143330 1.292611 
1 1 1    5    4   58 o   28.173   0.6842   7.9101   0.3833   8.3344   0.5796   7.5803   0.5110   28.839   1.0049   27.508   0.9288 1.331450 1.368369 
1 1 1    5    4   59 o   10.070   1.7948   1.1414   0.3853   0.4914   0.6508   1.4922   0.4781   7.9874   3.0028   12.153   1.9669 -4.165382 3.589648 
1 1 1    5    4   60 o   51.897   0.5199   26.810   0.5219   27.631   0.8609   26.333   0.6561   52.511   0.8197   51.283   0.6397 1.227505 1.039812 
1 1 1    5    4   61 o   22.665   0.8364   5.1597   0.3780   5.7454   0.5451   4.6172   0.5246   23.907   1.1400   21.423   1.2243 2.484070 1.672871 
1 1 1    5    4   62 o   17.783   0.8196   3.1223   0.2873   3.5435   0.4554   2.8439   0.3703   18.754   1.2142   16.812   1.1013 1.942085 1.639231 
1 1 1    5    4   63 o   20.450   0.6891   4.2981   0.2627   3.9497   0.4544   4.4729   0.3219   19.790   1.1480   21.110   0.7625 -1.319695 1.378137 
1 1 1    5    4   64 o   25.935   0.5007   6.6420   0.2445   7.0811   0.4311   6.4338   0.2969   26.540   0.8121   25.330   0.5860 1.210085 1.001474 
1 1 1    5    4   65 o   30.972   0.3944   9.6385   0.2415   9.5092   0.3691   9.7352   0.3194   30.783   0.5995   31.161   0.5125 -0.3784084 0.7887130 
1 1 1    5    4   66 o   11.532   0.8927   1.4332   0.1873   1.1563   0.3241   1.5720   0.2295   10.593   1.5299   12.470   0.9202 -1.876241 1.785310 
1 1 1    5    4   67 o   11.408   0.8133   1.3379   0.1779   1.2929   0.2941   1.3639   0.2235   11.222   1.3103   11.595   0.9638 -0.3736773 1.626572 
1 1 1    5    4   68 o   9.0586   0.9480   0.8040   0.1651   1.0180   0.2854   0.6963   0.2024   9.8924   1.4425   8.2247   1.2304 1.667739 1.895982 
1 1 1    5    4   69 o   13.870   0.5384   1.9883   0.1375   1.8558   0.2440   2.0500   0.1665   13.484   0.9046   14.256   0.5840 -0.7725639 1.076731 
1 1 1    5    4   70 o   10.168   0.6691   1.0810   0.1268   1.0160   0.2201   1.1133   0.1551   9.8789   1.1141   10.457   0.7414 -0.5776749 1.338252 
1 1 1    5    4   71 o   5.7260   1.0535   0.3710   0.1176   0.3638   0.2030   0.3746   0.1443   5.6293   1.6782   5.8227   1.2738 -0.1933675 2.106905 
1 1 1    5    4   72 o   4.8871   1.0533   0.2691   0.1090   0.2804   0.1841   0.2630   0.1352   4.9541   1.6177   4.8201   1.3495 0.1340051 2.106691 
1 1 1    5    4   73 o   11.309   0.4374   1.3274   0.0907   1.2650   0.1628   1.3555   0.1093   11.058   0.7361   11.561   0.4727 -0.5029879 0.8747997 
1 1 1    5    4   74 o   8.4411   0.5421   0.7383   0.0853   0.7701   0.1518   0.7236   0.1031   8.5036   0.8928   8.3786   0.6150 0.1250200 1.084162 
1 1 1    5    4   75 o   9.9521   0.4769   1.1367   0.0780   0.8550   0.1530   1.2355   0.0906   8.8910   0.8605   11.013   0.4115 -2.122190 0.9538641 
1 1 1    5    4   76 o   6.6832   0.6368   0.5117   0.0661   0.4617   0.1392   0.5263   0.0752   6.2342   1.1594   7.1321   0.5271 -0.8979125 1.273556 
1 1 1    5    4   77 o   2.8055   0.7776   0.0718   0.0629  -0.0006   0.1255   0.0961   0.0728   2.6485   1.1767   2.9625   1.0168 -0.3140619 1.555109 
1 1 1    5    4   78 o   2.1925   0.6660   0.0056   0.0548  -0.1077   0.1057   0.0472   0.0641   1.9950   0.9527   2.3900   0.9308 -0.3950433 1.331936 
1 1 1    5    4   79 o   4.0737   0.4770   0.1695   0.0342   0.1591   0.0401   0.1977   0.0656   3.9249   0.5105   4.2225   0.8060 -0.2975464 0.9540787 
1 1 1    5    4   80 o   2.8574   0.6931   0.0877   0.0510   0.0331   0.0814   0.1229   0.0655   2.4382   1.0131   3.2767   0.9461 -0.8385439 1.386146 
1 1 1    5    4   81 o   2.1392   0.6524   0.0010   0.0527  -0.0417   0.0793   0.0349   0.0706   1.9371   0.8899   2.3413   0.9543 -0.4041893 1.304881 
1 1 1    5    4   82 o   1.9665   0.6181  -0.0165   0.0502  -0.0678   0.0815   0.0148   0.0637   1.8402   0.8639   2.0929   0.8843 -0.2526718 1.236255 
1 1 1    5    5    0 o   55.380   2.0971   30.934   3.2650   30.934   3.2650   30.934   3.2650   55.380   2.9657   55.380   2.9657 0.000000 0.000000 
1 1 1    5    5    1 o  565.997   2.8077  3202.91   31.774  3163.59   44.310  3244.51   45.587  562.424   3.9392  569.570   4.0019 -7.146362 5.615342 
1 1 1    5    5    2 o  109.134   1.1804  119.097   2.5764  120.219   3.6603  117.995   3.6270  109.643   1.6692  108.624   1.6695 1.018623 2.360827 
1 1 1    5    5    3 o  720.599   3.5368  5192.80   50.964  5145.29   71.334  5242.33   72.837  717.233   4.9729  723.964   5.0304 -6.730591 7.073504 
1 1 1    5    5    4 o  781.672   4.2199  6107.23   65.564  6069.86   87.840  6154.24   98.518  778.987   5.6381  784.357   6.2802 -5.370483 8.439699 
1 1 1    5    5    5 o  610.678   3.0174  3729.39   36.849  3759.71   52.613  3700.19   51.626  613.114   4.2906  608.242   4.2438 4.872070 6.034868 
1 1 1    5    5    6 o  863.741   4.2190  7461.55   72.869  7536.61  104.266  7389.89  101.881  867.984   6.0062  859.498   5.9268 8.486145 8.438058 
1 1 1    5    5    7 o  109.294   1.1828  119.411   2.5845  114.698   3.6201  124.311   3.6910  107.095   1.6901  111.493   1.6552 -4.397751 2.365660 
1 1 1    5    5    8 o  379.584   1.9505  1440.69   14.806  1426.19   20.717  1455.84   21.167  377.632   2.7430  381.536   2.7739 -3.904663 3.901083 
1 1 1    5    5    9 o  478.375   2.3975  2288.64   22.937  2274.99   32.223  2302.66   32.657  476.929   3.3781  479.820   3.4030 -2.890778 4.795013 
1 1 1    5    5   10 o  400.373   2.0426  1603.22   16.356  1605.18   23.155  1601.27   23.107  400.617   2.8900  400.129   2.8875 0.4880371 4.085271 
1 1 1    5    5   11 o  316.156   1.7434  999.343   11.021  1013.19   15.809  986.250   15.371  318.286   2.4834  314.026   2.4474 4.259949 3.486739 
1 1 1    5    5   12 o  458.911   2.4665  2105.32   22.593  2127.05   33.091  2086.34   30.922  461.124   3.5881  456.698   3.3854 4.426544 4.933059 
1 1 1    5    5   13 o  286.450   1.6851  820.519   9.6526  811.417   13.525  829.967   13.780  284.831   2.3743  288.068   2.3918 -3.237183 3.370121 
1 1 1    5    5   14 f  278.900   1.6502  777.961   9.2047  774.376   12.982  781.586   13.053  278.254   2.3328  279.546   2.3347 -1.292297 3.300380 
1 1 1    5    5   15 o  310.358   1.8326  963.190   11.373  990.924   16.207  936.282   15.964  314.759   2.5745  305.957   2.6089 8.802185 3.665255 
1 1 1    5    5   16 o  490.419   2.8456  2405.81   27.718  2409.92   41.741  2402.57   37.071  490.780   4.2525  490.058   3.7823 0.7224121 5.691185 
1 1 1    5    5   17 o  216.228   1.5056  467.922   6.5021  460.872   9.4023  474.384   9.0016  214.665   2.1900  217.790   2.0666 -3.125656 3.011114 
1 1 1    5    5   18 o  282.379   1.7305  795.954   9.7559  772.950   13.336  822.439   14.309  277.999   2.3985  286.759   2.4950 -8.759735 3.460941 
1 1 1    5    5   19 o  125.830   1.5986  157.639   3.9998  164.713   6.0409  152.117   5.3373  128.332   2.3536  123.329   2.1639 5.003311 3.197158 
1 1 1    5    5   20 o  704.476   4.0043  4968.80   56.134  4939.85   83.565  4992.61   75.776  702.580   5.9470  706.371   5.3638 -3.790894 8.008535 
1 1 1    5    5   21 o  733.536   4.1730  5377.87   60.713  5335.59   80.668  5433.10   92.206  730.244   5.5233  736.827   6.2570 -6.583435 8.346074 
1 1 1    5    5   22 o  197.440   1.3583  389.848   5.3635  389.944   7.6248  389.753   7.5461  197.464   1.9307  197.415   1.9112 0.4814148E-01 2.716656 
1 1 1    5    5   23 o  429.951   2.3027  1849.14   19.786  1842.59   28.516  1855.22   27.476  429.215   3.3219  430.687   3.1898 -1.472321 4.605423 
1 1 1    5    5   24 o  429.720   2.6131  1843.61   22.025  1829.87   28.437  1864.21   34.820  427.731   3.3242  431.709   4.0328 -3.977753 5.226248 
1 1 1    5    5   25 o  957.061   5.1071  9167.80   97.756  9166.12  138.153  9169.50  138.342  956.973   7.2182  957.149   7.2268 -0.1756592 10.21416 
1 1 1    5    5   26 o   90.121   2.2378   80.858   2.9624   80.682   3.2318   81.787   7.4112   89.820   1.7991   90.422   4.0981 -0.6015244 4.475607 
1 1 1    5    5   27 o  284.161   1.9274  808.005   10.943  797.481   15.766  817.790   15.202  282.374   2.7917  285.949   2.6581 -3.575165 3.854761 
1 1 1    5    5   28 o  169.821   1.5899  288.477   5.3990  283.867   7.6624  293.022   7.6086  168.473   2.2741  171.169   2.2225 -2.695663 3.179809 
1 1 1    5    5   29 o  243.473   1.9691  592.824   9.5738  591.322   13.170  594.507   13.942  243.148   2.7083  243.799   2.8592 -0.6513519 3.938264 
1 1 1    5    5   30 o  453.340   3.3642  2057.27   30.409  2045.42   44.723  2067.46   41.470  452.114   4.9460  454.565   4.5615 -2.451843 6.728311 
1 1 1    5    5   31 o  480.754   2.7782  2309.40   26.487  2290.57   35.173  2334.06   40.257  478.507   3.6753  483.001   4.1674 -4.493958 5.556478 
1 1 1    5    5   32 f  266.171   1.7966  706.627   9.4036  697.942   12.195  719.366   14.770  264.163   2.3082  268.177   2.7537 -4.014099 3.593142 
1 1 1    5    5   33 o  166.775   1.3000  278.337   4.3276  280.881   5.9495  275.479   6.3064  167.585   1.7751  165.964   1.8999 1.620758 2.600098 
1 1 1    5    5   34 o  386.129   2.1321  1491.45   16.463  1484.83   23.086  1498.30   23.484  385.259   2.9962  387.000   3.0341 -1.741272 4.264147 
1 1 1    5    5   35 o  155.347   1.4201  241.372   4.4122  240.129   6.2254  242.626   6.2542  154.945   2.0089  155.748   2.0078 -0.8033905 2.840230 
1 1 1    5    5   36 o  416.855   2.3982  1738.47   19.989  1720.11   27.896  1757.83   28.656  414.597   3.3642  419.113   3.4187 -4.516144 4.796397 
1 1 1    5    5   37 o   64.853   1.4653   42.476   1.8804   45.766   2.5475   38.537   2.7873   67.641   1.8831   62.065   2.2455 5.576008 2.930567 
1 1 1    5    5   38 o   92.887   1.2895   86.356   2.3918   92.490   3.3995   80.342   3.3660   96.157   1.7677   89.618   1.8780 6.539055 2.579014 
1 1 1    5    5   39 o   51.991   1.5037   27.647   1.5230   30.471   2.0080   23.822   2.3369   55.190   1.8191   48.792   2.3947 6.398392 3.007310 
1 1 1    5    5   40 o  195.681   1.2532  383.040   4.9031  381.715   6.8497  384.432   7.0216  195.335   1.7533  196.027   1.7910 -0.6921997 2.506344 
1 1 1    5    5   41 o   34.667   1.8545   12.281   1.2518   13.380   1.6416   10.753   1.9351   36.565   2.2448   32.770   2.9526 3.794807 3.709030 
1 1 1    5    5   42 o   67.838   1.0062   46.207   1.3483   47.179   1.7832   44.909   2.0602   68.676   1.2982   66.999   1.5375 1.677071 2.012304 
1 1 1    5    5   43 f   86.810   1.1325   75.950   1.8935   77.492   2.3892   73.345   3.1048   88.011   1.3573   85.609   1.8134 2.401337 2.265087 
1 1 1    5    5   44 o   54.416   1.2177   29.428   1.2692   28.930   1.5754   30.349   2.1426   53.770   1.4650   55.061   1.9456 -1.291065 2.435493 
1 1 1    5    5   45 o   83.523   0.8493   69.830   1.4180   72.039   1.9967   67.582   2.0141   84.858   1.1765   82.189   1.2253 2.668411 1.698674 
1 1 1    5    5   46 o   39.053   1.3118   15.551   0.9946   16.621   1.2888   13.975   1.5641   40.751   1.5814   37.355   2.0935 3.396008 2.623662 
1 1 1    5    5   47 o  100.617   0.8046  101.161   1.6180  105.277   2.3391   97.386   2.2405  102.577   1.1402   98.658   1.1355 3.919235 1.609126 
1 1 1    5    5   48 o  111.542   0.8183  124.469   1.8246  123.755   2.5366  125.233   2.6266  111.212   1.1404  111.873   1.1739 -0.6602554 1.636678 
1 1 1    5    5   49 o  114.074   0.8040  130.141   1.8337  133.114   2.6359  127.352   2.5525  115.335   1.1427  112.812   1.1313 2.523262 1.608013 
1 1 1    5    5   50 o  120.163   0.7628  144.499   1.8331  144.889   2.5802  144.101   2.6049  120.328   1.0721  119.999   1.0854 0.3290176 1.525631 
1 1 1    5    5   51 o   88.236   0.6484   77.897   1.1443   78.898   1.6247   76.912   1.6119   88.799   0.9148   87.674   0.9193 1.125282 1.296885 
1 1 1    5    5   52 o   34.000   0.7951   11.569   0.5395   12.646   0.7726   10.545   0.7535   35.544   1.0869   32.455   1.1609 3.089302 1.590252 
1 1 1    5    5   53 o   46.729   0.6154   21.854   0.5751   22.187   0.8128   21.519   0.8138   47.087   0.8631   46.372   0.8775 0.7144814 1.230821 
1 1 1    5    5   54 o   72.147   0.5624   52.029   0.8108   50.747   1.1185   53.448   1.1769   71.212   0.7854   73.082   0.8052 -1.869789 1.124758 
1 1 1    5    5   55 o   63.684   0.5653   40.624   0.7194   39.450   1.0294   41.745   1.0058   62.782   0.8198   64.586   0.7786 -1.803619 1.130638 
1 1 1    5    5   56 o   17.175   1.1579   2.9612   0.3977   2.9188   0.5556   3.0057   0.5695   17.049   1.6293   17.300   1.6458 -0.2512627 2.315897 
1 1 1    5    5   57 o   58.549   0.5127   34.318   0.6002   34.642   0.8419   33.984   0.8559   58.830   0.7156   58.268   0.7345 0.5625191 1.025404 
1 1 1    5    5   58 o   53.691   0.5881   28.715   0.6062   29.433   1.0166   28.319   0.7550   54.198   0.9379   53.185   0.7098 1.013084 1.176217 
1 1 1    5    5   59 o   17.281   0.9602   2.9955   0.3299   2.5754   0.4551   3.4610   0.4790   16.002   1.4221   18.560   1.2905 -2.557854 1.920310 
1 1 1    5    5   60 o   43.835   0.5040   19.425   0.4322   18.339   0.6759   20.177   0.5621   42.780   0.7900   44.890   0.6261 -2.109901 1.007995 
1 1 1    5    5   61 o   38.056   0.4525   14.513   0.3438   14.423   0.5002   14.595   0.4734   37.941   0.6592   38.170   0.6201 -0.2295837 0.9050292 
1 1 1    5    5   62 o   36.765   0.4181   13.548   0.3073   13.245   0.4375   13.843   0.4317   36.358   0.6017   37.172   0.5806 -0.8141632 0.8361443 
1 1 1    5    5   63 o   19.600   0.6605   3.9244   0.2495   3.6298   0.4033   4.1069   0.3175   18.978   1.0626   20.222   0.7849 -1.244455 1.321056 
1 1 1    5    5   64 o   9.2307   1.2512   0.8779   0.2163   1.0017   0.3588   0.8072   0.2712   9.7032   1.9171   8.7581   1.6084 0.9451475 2.502427 
1 1 1    5    5   65 o   19.166   0.5532   3.7107   0.2094   3.6069   0.3200   3.7885   0.2770   18.920   0.8457   19.411   0.7134 -0.4915466 1.106424 
1 1 1    5    5   66 o   17.749   0.5573   3.2714   0.1874   2.8588   0.3091   3.5111   0.2356   16.811   0.9192   18.687   0.6303 -1.875771 1.114562 
1 1 1    5    5   67 o   26.287   0.3220   6.9742   0.1674   6.6420   0.2532   7.2319   0.2231   25.720   0.4922   26.854   0.4153 -1.133360 0.6440428 
1 1 1    5    5   68 o   6.3090   1.2145   0.4461   0.1553   0.3691   0.2616   0.4880   0.1930   5.9027   1.9283   6.7154   1.4770 -0.8127136 2.428905 
1 1 1    5    5   69 o   10.417   0.6912   1.0981   0.1381   1.1696   0.2336   1.0598   0.1712   10.638   1.0980   10.195   0.8397 0.4431515 1.382303 
1 1 1    5    5   70 o   10.850   0.5851   1.2456   0.1188   1.0810   0.2000   1.3353   0.1476   10.228   0.9775   11.473   0.6435 -1.245058 1.170288 
1 1 1    5    5   71 o   5.0431   1.0466   0.2951   0.1172   0.1827   0.1861   0.3690   0.1508   4.3414   1.6109   5.7447   1.3366 -1.403332 2.093237 
1 1 1    5    5   72 o   3.5959   1.0107   0.0966   0.1064   0.1179   0.1699   0.0828   0.1366   3.8112   1.5073   3.3806   1.3470 0.4305632 2.021461 
1 1 1    5    5   73 o   3.2976   0.9178   0.0225   0.0953   0.2032   0.1558  -0.0852   0.1204   4.2753   1.4860   2.3198   1.0776 1.955513 1.835595 
1 1 1    5    5   74 o   7.8949   0.4135   0.6225   0.0608   0.6964   0.1103   0.5903   0.0729   8.1833   0.6741   7.6065   0.4792 0.5767961 0.8270288 
1 1 1    5    5   75 o   6.9116   0.4494   0.5036   0.0593   0.5118   0.0743   0.4891   0.0987   7.0391   0.5275   6.7841   0.7276 0.2549453 0.8987028 
1 1 1    5    5   76 o   8.4209   0.4801   0.8228   0.0699   0.5779   0.1241   0.9367   0.0846   7.2793   0.8521   9.5625   0.4424 -2.283271 0.9601175 
1 1 1    5    5   77 o   2.5482   0.7740   0.0243   0.0695  -0.0030   0.1184   0.0387   0.0858   2.5741   1.1435   2.5224   1.0435 0.5170226E-01 1.548030 
1 1 1    5    5   78 o   3.2896   0.7914   0.1217   0.0601   0.1260   0.1043   0.1196   0.0735   3.3493   1.2105   3.2299   1.0198 0.1193917 1.582793 
1 1 1    5    5   79 o   2.7477   0.7288   0.0739   0.0548   0.0395   0.0916   0.0931   0.0684   2.5815   1.0737   2.9139   0.9856 -0.3324022 1.457526 
1 1 1    5    5   80 o   2.5782   0.7058   0.0462   0.0566  -0.0203   0.0835   0.1028   0.0771   2.1082   0.9475   3.0482   1.0464 -0.9400523 1.411635 
1 1 1    5    5   81 o   3.3902   0.7215   0.1302   0.0517   0.1478   0.0843   0.1197   0.0654   3.5448   1.0867   3.2356   0.9493 0.3091726 1.442937 
1 1 1    5    5   82 o   2.4016   0.6703   0.0439   0.0469   0.0571   0.0733   0.0347   0.0610   2.5657   0.9963   2.2375   0.8970 0.3281493 1.340606 
1 1 1    5    6    0 o   35.184   2.8986   12.878   2.8181   12.878   2.8181   12.878   2.8181   35.184   4.0992   35.184   4.0992 0.000000 0.000000 
1 1 1    5    6    1 o  331.499   1.7558  1098.25   11.634  1119.76   16.796  1078.41   16.131  334.617   2.5097  328.381   2.4561 6.236420 3.511564 
1 1 1    5    6    2 o  806.669   3.9502  6506.14   63.702  6409.94   88.542  6609.35   91.717  800.493   5.5305  812.844   5.6418 -12.35095 7.900344 
1 1 1    5    6    3 o  702.568   3.4543  4937.29   48.538  4944.36   68.750  4930.26   68.536  703.070   4.8893  702.067   4.8810 1.002930 6.908642 
1 1 1    5    6    4 o  522.372   2.6091  2728.22   27.250  2693.56   37.983  2764.98   39.118  518.955   3.6595  525.789   3.7199 -6.834167 5.218237 
1 1 1    5    6    5 o  117.770   1.3014  138.785   3.0553  139.741   4.1628  137.670   4.4982  118.210   1.7608  117.330   1.9169 0.8797836 2.602867 
1 1 1    5    6    6 o  888.131   4.3379  7891.71   77.051  7862.33  108.479  7921.62  109.459  886.464   6.1187  889.798   6.1508 -3.333984 8.675833 
1 1 1    5    6    7 o  226.257   1.3802  511.527   6.2316  518.149   9.1485  505.795   8.5115  227.622   2.0096  224.892   1.8924 2.729294 2.760330 
1 1 1    5    6    8 o  530.471   3.4956  2814.72   36.697  2819.18   56.131  2811.40   48.498  530.820   5.2872  530.122   4.5742 0.6979980 6.991242 
1 1 1    5    6    9 o  727.984   3.9134  5302.25   56.970  5253.71   79.748  5352.84   81.414  724.584   5.5030  731.383   5.5657 -6.798645 7.826888 
1 1 1    5    6   10 o  317.946   1.8468  1009.24   11.725  1041.46   17.176  981.121   16.044  322.689   2.6615  313.203   2.5612 9.485901 3.693686 
1 1 1    5    6   11 o  350.170   1.9956  1226.25   13.974  1213.12   19.583  1239.87   19.947  348.260   2.8115  352.079   2.8328 -3.818787 3.991123 
1 1 1    5    6   12 o   61.155   1.8415   37.366   2.2507   38.442   3.2588   36.386   3.1122   61.995   2.6283   60.315   2.5799 1.680779 3.682914 
1 1 1    5    6   13 o  421.073   2.4676  1773.63   20.780  1768.79   29.264  1778.55   29.513  420.495   3.4797  421.652   3.4997 -1.157806 4.935214 
1 1 1    5    6   14 o  288.489   1.7925  832.403   10.342  836.530   14.662  828.317   14.590  289.201   2.5349  287.778   2.5350 1.423309 3.584941 
1 1 1    5    6   15 o  148.863   1.8083  221.690   5.3826  225.896   7.5878  217.429   7.6367  150.285   2.5245  147.441   2.5898 2.844177 3.616617 
1 1 1    5    6   16 o  609.206   3.2943  3713.46   40.137  3701.53   56.524  3725.58   57.004  608.221   4.6467  610.191   4.6710 -1.970764 6.588622 
1 1 1    5    6   17 o  598.264   3.3251  3582.39   39.773  3519.08   56.640  3643.97   55.863  593.043   4.7753  603.486   4.6283 -10.44293 6.650206 
1 1 1    5    6   18 o  261.177   1.5049  681.328   7.8536  701.528   11.411  663.149   10.825  264.849   2.1543  257.504   2.1020 7.345856 3.009866 
1 1 1    5    6   19 o  585.719   3.1846  3435.24   37.175  3470.90   50.639  3393.55   54.746  589.030   4.2985  582.409   4.7000 6.621704 6.369250 
1 1 1    5    6   20 o  299.991   1.9567  901.269   11.700  884.688   17.186  915.590   15.972  297.414   2.8893  302.568   2.6394 -5.153748 3.913357 
1 1 1    5    6   21 o  795.572   4.0584  6332.58   64.573  6365.97   91.841  6299.95   90.806  797.644   5.7570  793.500   5.7219 4.144226 8.116858 
1 1 1    5    6   22 o  1024.61   5.2044 10507.51  106.648 10530.58  151.186 10484.65  150.464  1025.73   7.3697  1023.50   7.3505 2.236755 10.40871 
1 1 1    5    6   23 o  650.440   3.5210  4225.28   45.459  4289.52   68.879  4175.70   60.508  654.798   5.2595  646.082   4.6827 8.716187 7.042046 
1 1 1    5    6   24 o  300.721   1.7411  904.977   10.428  910.598   14.141  898.276   15.439  301.747   2.3432  299.696   2.5758 2.051392 3.482195 
1 1 1    5    6   25 o  376.050   1.9960  1414.18   15.010  1425.68   21.404  1403.06   21.056  377.553   2.8345  374.547   2.8109 3.005768 3.991951 
1 1 1    5    6   26 o  403.532   2.1370  1628.40   17.178  1632.00   25.472  1625.39   23.265  403.939   3.1530  403.126   2.8855 0.8126526 4.274082 
1 1 1    5    6   27 o  385.932   2.0480  1489.57   15.742  1487.99   21.309  1491.47   23.357  385.710   2.7624  386.155   3.0244 -0.4442749 4.096017 
1 1 1    5    6   28 f  139.079   1.5277  192.947   4.1053  191.517   5.1668  195.396   6.7613  138.383   1.8668  139.774   2.4187 -1.390137 3.055311 
1 1 1    5    6   29 o  377.334   2.0484  1424.08   15.436  1423.24   21.264  1425.02   22.443  377.219   2.8186  377.450   2.9730 -0.2306213 4.096706 
1 1 1    5    6   30 o  577.851   3.4471  3336.67   39.136  3316.57   50.731  3366.21   61.507  575.740   4.4057  579.962   5.3027 -4.222107 6.894116 
1 1 1    5    6   31 o  557.440   3.1769  3106.90   35.392  3051.12   48.937  3168.07   51.246  552.203   4.4311  562.677   4.5538 -10.47449 6.353884 
1 1 1    5    6   32 o  194.752   1.4432  378.945   5.5920  375.558   7.5177  383.140   8.3670  193.780   1.9397  195.724   2.1374 -1.943390 2.886397 
1 1 1    5    6   33 o  417.287   2.4159  1742.13   20.162  1741.84   28.471  1742.42   28.556  417.253   3.4117  417.322   3.4213 -0.6939697E-01 4.831702 
1 1 1    5    6   34 o  187.232   1.3900  350.674   5.2045  355.780   7.3392  345.509   7.3815  188.604   1.9457  185.861   1.9858 2.743042 2.780077 
1 1 1    5    6   35 f  173.212   1.2974  300.043   4.4786  299.610   6.0801  300.555   6.6219  173.077   1.7565  173.347   1.9100 -0.2699432 2.594863 
1 1 1    5    6   36 o  228.965   1.4338  524.200   6.5398  522.103   8.8534  526.718   9.7021  228.465   1.9376  229.466   2.1140 -1.001511 2.867657 
1 1 1    5    6   37 o  203.195   1.8307  412.529   7.4127  406.272   10.029  420.065   11.006  201.504   2.4885  204.886   2.6858 -3.382278 3.661419 
1 1 1    5    6   38 o  190.455   1.2811  362.865   4.8753  363.136   6.7525  362.570   7.0464  190.530   1.7720  190.379   1.8506 0.1514435 2.562205 
1 1 1    5    6   39 o  170.097   1.1849  289.160   4.0209  285.769   5.4809  293.111   5.9170  169.020   1.6214  171.174   1.7284 -2.153687 2.369820 
1 1 1    5    6   40 o   76.508   1.2514   58.436   1.9092   57.031   2.5885   60.113   2.8272   75.502   1.7142   77.513   1.8237 -2.011139 2.502838 
1 1 1    5    6   41 o  139.489   1.2790  193.771   3.3079  192.272   3.9821  197.107   5.9417  138.638   1.4361  140.341   2.1169 -1.703186 2.558057 
1 1 1    5    6   42 o   63.832   1.1675   40.767   1.4898   40.709   2.0743   40.828   2.1411   63.786   1.6260   63.878   1.6759 -0.9194565E-01 2.335081 
1 1 1    5    6   43 o  151.512   1.0660  229.957   3.2233  234.154   4.4377  225.271   4.6894  152.980   1.4504  150.044   1.5627 2.936203 2.132077 
1 1 1    5    6   44 o   34.702   1.3947   12.310   0.9376   13.253   1.2139   10.915   1.4762   36.390   1.6679   33.013   2.2358 3.376900 2.789364 
1 1 1    5    6   45 o   92.942   0.8693   86.563   1.6122   84.021   2.3397   88.861   2.2245   91.639   1.2766   94.245   1.1802 -2.605904 1.738557 
1 1 1    5    6   46 o   62.122   0.7813   38.496   0.9684   37.039   1.3167   40.212   1.4294   60.846   1.0820   63.398   1.1273 -2.551586 1.562533 
1 1 1    5    6   47 o  192.914   1.1048  372.540   4.2623  371.814   5.9801  373.290   6.0765  192.724   1.5515  193.103   1.5734 -0.3793640 2.209662 
1 1 1    5    6   48 o  113.605   0.8212  129.324   1.8623  125.662   2.6941  132.674   2.5771  112.060   1.2021  115.150   1.1190 -3.089668 1.642308 
1 1 1    5    6   49 o  109.261   0.7414  119.408   1.6183  118.538   2.2322  120.373   2.3496  108.843   1.0254  109.679   1.0711 -0.8363266 1.482866 
1 1 1    5    6   50 o   54.688   0.6852   29.869   0.7480   29.084   1.0207   30.778   1.0992   53.914   0.9466   55.461   0.9909 -1.546635 1.370416 
1 1 1    5    6   51 o   36.793   0.7906   13.514   0.5810   12.871   0.7960   14.247   0.8498   35.860   1.1099   37.727   1.1263 -1.867462 1.581251 
1 1 1    5    6   52 o  109.684   0.7777  120.068   1.6994  116.561   2.2905  124.363   2.5348  107.911   1.0613  111.456   1.1371 -3.544907 1.555421 
1 1 1    5    6   53 o   44.678   0.6399   19.970   0.5714   19.759   0.7918   20.199   0.8254   44.433   0.8910   44.924   0.9187 -0.4913712 1.279754 
1 1 1    5    6   54 o   77.717   0.5970   60.458   0.9278   60.998   1.3026   59.902   1.3217   78.070   0.8342   77.364   0.8542 0.7061539 1.194016 
1 1 1    5    6   55 o   34.084   0.6604   11.629   0.4500   11.170   0.6316   12.101   0.6412   33.401   0.9455   34.767   0.9222 -1.365475 1.320763 
1 1 1    5    6   56 o   59.766   0.5353   35.769   0.6393   36.123   0.8877   35.388   0.9214   60.075   0.7388   59.458   0.7748 0.6169930 1.070591 
1 1 1    5    6   57 o  105.184   0.7558  110.677   1.5639  111.993   2.4491  109.772   2.0322  105.690   1.1586  104.677   0.9707 1.013275 1.511508 
1 1 1    5    6   58 o   32.105   0.5602   10.318   0.3596   10.089   0.5013   10.560   0.5161   31.739   0.7898   32.470   0.7947 -0.7306366 1.120421 
1 1 1    5    6   59 o   23.104   0.7060   5.3476   0.3254   5.4377   0.4795   5.2707   0.4430   23.282   1.0297   22.926   0.9661 0.3559761 1.411980 
1 1 1    5    6   60 o   37.719   0.5765   14.287   0.4335   14.638   0.5944   13.889   0.6337   38.218   0.7776   37.220   0.8513 0.9980965 1.153032 
1 1 1    5    6   61 o   7.8109   1.5871   0.6402   0.2620   0.7031   0.3666   0.5745   0.3745   8.1522   2.1979   7.4695   2.2901 0.6827512 3.174181 
1 1 1    5    6   62 o   39.989   0.4296   15.901   0.3393   15.280   0.4422   16.789   0.5290   39.053   0.5662   40.924   0.6463 -1.870602 0.8592281 
1 1 1    5    6   63 o   24.217   0.4559   5.8603   0.2180   5.7458   0.2850   6.0218   0.3384   23.939   0.5952   24.496   0.6907 -0.5569229 0.9117469 
1 1 1    5    6   64 o   19.857   0.4740   3.9437   0.1879   3.6426   0.2571   4.2884   0.2751   19.047   0.6750   20.667   0.6656 -1.620541 0.9479852 
1 1 1    5    6   65 o   13.292   0.6722   1.7982   0.1762   1.8723   0.2337   1.7004   0.2683   13.625   0.8578   12.959   1.0352 0.6657457 1.344428 
1 1 1    5    6   66 o   15.930   0.5382   2.5549   0.1678   2.5779   0.2669   2.5398   0.2157   15.976   0.8352   15.884   0.6790 0.9168530E-01 1.076381 
1 1 1    5    6   67 o   22.414   0.3131   5.0456   0.1402   4.8331   0.1992   5.2546   0.1975   21.944   0.4538   22.885   0.4316 -0.9408989 0.6262513 
1 1 1    5    6   68 o   12.377   0.5774   1.5747   0.1385   1.4656   0.2210   1.6452   0.1777   11.995   0.9211   12.759   0.6965 -0.7637300 1.154810 
1 1 1    5    6   69 o   4.8714   1.1857   0.2431   0.1398   0.2588   0.2049   0.2294   0.1912   4.9907   1.7067   4.7520   1.6466 0.2386432 2.371462 
1 1 1    5    6   70 o   10.228   0.5952   1.0813   0.1206   1.1404   0.1627   1.0094   0.1796   10.561   0.7704   9.8946   0.9076 0.6665926 1.190493 
1 1 1    5    6   71 o   3.6825   1.0902   0.0652   0.1335   0.0024   0.2202   0.1017   0.1680   3.6280   1.5898   3.7369   1.4922 -0.1089597 2.180398 
1 1 1    5    6   72 o   12.879   0.4923   1.7821   0.1183   1.4630   0.1963   1.9644   0.1483   11.858   0.8275   13.899   0.5334 -2.041257 0.9845266 
1 1 1    5    6   73 o   9.3411   0.5852   0.9304   0.1030   0.8643   0.1740   0.9661   0.1279   9.0022   0.9662   9.6799   0.6605 -0.6777439 1.170372 
1 1 1    5    6   74 o   8.7140   0.5345   0.7876   0.0891   0.8475   0.1516   0.7560   0.1102   8.9021   0.8518   8.5260   0.6460 0.3761806 1.069042 
1 1 1    5    6   75 o   3.3726   0.9103   0.1236   0.0861   0.0640   0.1523   0.1516   0.1043   3.1654   1.3535   3.5799   1.2178 -0.4145024 1.820698 
1 1 1    5    6   76 o   5.5631   0.7327   0.3666   0.0739   0.3201   0.1275   0.3901   0.0906   5.0888   1.2585   6.0375   0.7507 -0.9486842 1.465406 
1 1 1    5    6   77 o   3.7845   0.8316   0.1649   0.0667   0.2016   0.1149   0.1463   0.0819   4.0369   1.2749   3.5321   1.0682 0.5048738 1.663269 
1 1 1    5    6   78 o   3.3118   0.7713   0.1288   0.0597   0.0925   0.1022   0.1477   0.0736   3.0581   1.1787   3.5655   0.9952 -0.5073709 1.542671 
1 1 1    5    6   79 o   3.7449   0.6576   0.1732   0.0521   0.0882   0.0880   0.2191   0.0647   2.9507   1.1054   4.5391   0.7127 -1.588366 1.315251 
1 1 1    5    6   80 o   3.0509   0.7154   0.1059   0.0514   0.0767   0.0856   0.1223   0.0643   2.8321   1.0822   3.2697   0.9358 -0.4375994 1.430737 
1 1 1    5    6   81 o   4.6733   0.5168   0.2319   0.0432   0.2455   0.0787   0.2261   0.0516   4.6800   0.8731   4.6666   0.5533 0.1346350E-01 1.033641 
1 1 1    5    6   82 o   4.1626   0.5013   0.1817   0.0397   0.2073   0.0655   0.1669   0.0499   4.3361   0.7841   3.9892   0.6249 0.3469014 1.002686 
1 1 1    5    7    0 o   48.877   2.6305   24.305   3.5949   24.305   3.5949   24.305   3.5949   48.877   3.7201   48.877   3.7201 0.000000 0.000000 
1 1 1    5    7    1 o  635.416   3.1406  4038.27   39.907  4006.72   55.919  4071.01   56.971  632.889   4.4177  637.943   4.4652 -5.054810 6.281291 
1 1 1    5    7    2 o  466.596   2.3575  2177.29   21.998  2193.04   31.366  2162.05   30.861  468.257   3.3492  464.936   3.3188 3.320251 4.715084 
1 1 1    5    7    3 o  670.703   3.3090  4499.74   44.383  4527.85   63.265  4472.50   62.282  672.764   4.7019  668.642   4.6573 4.122192 6.618033 
1 1 1    5    7    4 o  188.915   1.5394  358.051   5.7817  345.566   8.5742  368.461   7.8295  185.885   2.3063  191.946   2.0395 -6.060989 3.078759 
1 1 1    5    7    5 o  219.711   1.5376  482.783   6.7557  482.373   9.6203  483.181   9.4890  219.619   2.1902  219.803   2.1585 -0.1843414 3.075113 
1 1 1    5    7    6 o  858.404   4.8475  7375.36   83.212  7431.52  118.778  7321.24  116.612  861.607   6.8928  855.201   6.8178 6.406555 9.694988 
1 1 1    5    7    7 o  643.240   3.6674  4139.93   47.178  4110.76   66.244  4169.95   67.205  640.943   5.1677  645.537   5.2054 -4.594543 7.334886 
1 1 1    5    7    8 o  472.826   2.6827  2237.03   25.347  2223.23   36.560  2249.80   35.172  471.417   3.8777  474.234   3.7083 -2.816742 5.365459 
1 1 1    5    7    9 o  362.865   2.1803  1316.40   15.816  1339.57   22.761  1294.76   21.994  365.951   3.1099  359.780   3.0566 6.171448 4.360533 
1 1 1    5    7   10 o  407.780   2.4819  1664.14   20.232  1634.22   28.891  1692.94   28.343  404.179   3.5740  411.382   3.4448 -7.203430 4.963874 
1 1 1    5    7   11 o  161.967   1.7624  263.438   5.5565  267.085   7.1116  257.723   8.9028  163.416   2.1759  160.519   2.7731 2.896454 3.524898 
1 1 1    5    7   12 o  368.793   2.2031  1360.46   16.250  1364.18   23.036  1356.78   22.926  369.295   3.1189  368.292   3.1125 1.002411 4.406251 
1 1 1    5    7   13 o  387.109   2.1836  1498.90   16.905  1492.21   23.798  1505.71   24.019  386.238   3.0807  387.981   3.0953 -1.743286 4.367136 
1 1 1    5    7   14 o  462.769   2.4344  2142.07   22.530  2127.82   31.619  2156.77   32.110  461.206   3.4278  464.332   3.4577 -3.125916 4.868828 
1 1 1    5    7   15 o  179.379   1.6237  321.827   5.8218  322.147   8.0961  321.484   8.3776  179.472   2.2555  179.286   2.3364 0.1857605 3.247467 
1 1 1    5    7   16 o  135.411   1.3644  181.106   3.6333  195.447   5.7726  171.697   4.6755  139.795   2.0647  131.028   1.7842 8.767120 2.728743 
1 1 1    5    7   17 o  621.141   3.3592  3859.32   41.723  3898.68   59.709  3821.76   58.325  624.233   4.7826  618.049   4.7185 6.184448 6.718422 
1 1 1    5    7   18 o  623.769   3.3731  3890.17   42.056  3824.86   58.294  3961.07   60.733  618.316   4.7139  629.222   4.8260 -10.90637 6.746240 
1 1 1    5    7   19 o   52.460   2.1784   27.813   2.2606   30.286   3.0733   24.897   3.3371   55.029   2.7924   49.892   3.3443 5.137276 4.356834 
1 1 1    5    7   20 o  684.347   3.9987  4686.17   54.636  4691.52   75.123  4680.16   79.607  684.772   5.4853  683.921   5.8199 0.8512573 7.997450 
1 1 1    5    7   21 o  678.997   3.6511  4611.79   49.576  4576.21   69.504  4648.65   70.735  676.332   5.1383  681.662   5.1884 -5.329712 7.302149 
1 1 1    5    7   22 o  125.129   1.3189  156.769   3.2938  153.304   4.7838  159.892   4.5418  123.812   1.9319  126.445   1.7959 -2.632935 2.637722 
1 1 1    5    7   23 o  323.712   2.1279  1048.57   13.758  1037.66   19.926  1058.50   19.019  322.102   3.0932  325.323   2.9230 -3.221222 4.255804 
1 1 1    5    7   24 o  627.896   3.3054  3944.19   41.462  3945.69   57.297  3942.55   60.073  628.028   4.5616  627.766   4.7846 0.2618408 6.610711 
1 1 1    5    7   25 f  325.968   1.7727  1062.67   11.557  1059.73   16.290  1065.66   16.398  325.513   2.5023  326.422   2.5118 -0.9090271 3.545462 
1 1 1    5    7   26 o  342.239   1.9377  1171.40   13.262  1176.59   18.911  1166.38   18.602  342.985   2.7568  341.494   2.7237 1.491058 3.875373 
1 1 1    5    7   27 o  154.233   1.8142  236.120   5.5076  228.264   7.1261  247.774   8.6796  151.073   2.3585  157.393   2.7573 -6.319748 3.628371 
1 1 1    5    7   28 o  165.336   1.5363  273.300   5.0712  271.843   6.9587  274.949   7.4056  164.867   2.1104  165.805   2.2332 -0.9380035 3.072627 
1 1 1    5    7   29 o  110.937   1.4477  123.109   3.2102  122.278   4.6113  123.892   4.4718  110.573   2.0852  111.300   2.0089 -0.7277985 2.895466 
1 1 1    5    7   30 o  401.041   2.1117  1608.29   16.932  1591.30   23.592  1626.33   24.315  398.859   2.9574  403.223   3.0151 -4.364441 4.223404 
1 1 1    5    7   31 o  385.342   2.0866  1485.20   16.053  1483.24   22.056  1487.40   23.411  385.075   2.8638  385.608   3.0356 -0.5331726 4.173279 
1 1 1    5    7   32 o  417.894   2.3871  1744.13   19.621  1730.74   25.485  1763.62   30.746  415.945   3.0635  419.843   3.6616 -3.898346 4.774122 
1 1 1    5    7   33 o  602.906   3.1783  3637.19   38.254  3619.40   52.472  3657.37   55.887  601.349   4.3628  604.463   4.6229 -3.113159 6.356513 
1 1 1    5    7   34 o   57.301   1.9988   32.625   2.2720   31.210   2.9998   34.528   3.4794   55.856   2.6853   58.747   2.9614 -2.891144 3.997562 
1 1 1    5    7   35 o  273.546   1.6843  748.560   9.2115  748.713   12.863  748.401   13.198  273.576   2.3508  273.516   2.4127 0.5969238E-01 3.368577 
1 1 1    5    7   36 o  498.796   2.7729  2491.72   27.639  2480.39   39.869  2502.21   38.350  497.690   4.0054  499.902   3.8357 -2.212219 5.545840 
1 1 1    5    7   37 o  174.074   1.1716  303.075   4.0720  302.661   5.5978  303.541   5.9342  173.949   1.6090  174.199   1.7033 -0.2501068 2.343112 
1 1 1    5    7   38 o  139.319   1.0592  193.810   2.9368  190.859   3.9486  197.462   4.3934  138.136   1.4293  140.502   1.5635 -2.365936 2.118303 
1 1 1    5    7   39 o   86.953   1.2696   75.980   2.1872   78.355   2.9271   72.977   3.2912   88.502   1.6537   85.404   1.9268 3.097206 2.539150 
1 1 1    5    7   40 o  160.720   1.0593  258.479   3.4030  260.959   4.7471  255.858   4.8808  161.514   1.4696  159.926   1.5260 1.588608 2.118531 
1 1 1    5    7   41 o  152.879   1.1006  234.296   3.3504  239.292   4.5582  228.425   4.9412  154.659   1.4736  151.099   1.6351 3.559753 2.201162 
1 1 1    5    7   42 o   39.001   1.4050   14.875   1.0810   13.190   1.3953   17.405   1.7099   36.303   1.9217   41.699   2.0502 -5.395847 2.810078 
1 1 1    5    7   43 o  211.031   1.3659  445.670   5.7642  454.198   8.2351  437.478   8.0709  213.009   1.9330  209.052   1.9304 3.957016 2.731831 
1 1 1    5    7   44 o  124.437   0.8686  154.845   2.1576  153.773   2.9556  156.069   3.1569  123.978   1.1920  124.897   1.2638 -0.9189453 1.737271 
1 1 1    5    7   45 o  177.992   1.0579  317.063   3.7649  317.186   5.2603  316.934   5.3908  178.029   1.4774  177.955   1.5147 0.7418823E-01 2.115846 
1 1 1    5    7   46 o  135.109   0.8693  182.497   2.3450  179.975   3.2151  185.363   3.4279  134.115   1.1987  136.104   1.2593 -1.988708 1.738552 
1 1 1    5    7   47 o   84.737   0.8104   72.469   1.3335   74.587   1.7075   69.156   2.1352   86.344   0.9888   83.129   1.2843 3.215240 1.620815 
1 1 1    5    7   48 o  139.173   0.8628  193.858   2.4014  196.812   3.3939  190.895   3.3984  140.236   1.2101  138.111   1.2303 2.125916 1.725664 
1 1 1    5    7   49 o  139.751   0.8940  195.205   2.4934  191.408   3.4015  199.614   3.6657  138.288   1.2299  141.213   1.2979 -2.925949 1.788069 
1 1 1    5    7   50 o   82.041   0.6897   67.306   1.1266   66.884   1.5209   67.820   1.6771   81.759   0.9301   82.324   1.0186 -0.5652390 1.379354 
1 1 1    5    7   51 o   80.266   0.6828   64.549   1.0863   65.052   1.4462   63.897   1.6456   80.629   0.8968   79.902   1.0298 0.7274704 1.365540 
1 1 1    5    7   52 o   70.118   0.6358   49.161   0.8880   48.760   1.2006   49.646   1.3194   69.805   0.8600   70.431   0.9367 -0.6268997 1.271592 
1 1 1    5    7   53 o   18.190   1.2832   3.3109   0.4661   3.0838   0.6408   3.5659   0.6792   17.529   1.8279   18.850   1.8015 -1.321484 2.566456 
1 1 1    5    7   54 o   79.434   0.6310   63.212   1.0015   64.616   1.3952   61.720   1.4385   80.347   0.8682   78.522   0.9160 1.825119 1.262071 
1 1 1    5    7   55 o   28.965   0.7136   8.3899   0.4131   8.7460   0.5985   8.0660   0.5708   29.551   1.0126   28.379   1.0057 1.171764 1.427173 
1 1 1    5    7   56 o   35.154   0.5823   12.390   0.4088   11.935   0.5870   12.818   0.5698   34.525   0.8500   35.783   0.7961 -1.257351 1.164648 
1 1 1    5    7   57 f   33.490   0.5682   11.256   0.3791   10.918   0.5567   11.549   0.5177   33.017   0.8430   33.963   0.7622 -0.9464836 1.136450 
1 1 1    5    7   58 o   17.849   0.8893   3.2078   0.3164   3.0787   0.4613   3.3225   0.4347   17.505   1.3177   18.192   1.1947 -0.6875248 1.778633 
1 1 1    5    7   59 o   30.463   0.6172   9.4869   0.3584   9.9650   0.4504   8.6614   0.5918   31.542   0.7139   29.384   1.0070 2.158525 1.234375 
1 1 1    5    7   60 o   18.891   0.7538   3.6042   0.2756   3.5075   0.4473   3.6633   0.3499   18.674   1.1977   19.107   0.9157 -0.4333344 1.507600 
1 1 1    5    7   61 o   14.723   0.7594   2.1796   0.2235   2.0857   0.3128   2.2775   0.3195   14.399   1.0863   15.048   1.0614 -0.6498127 1.518806 
1 1 1    5    7   62 o   27.748   0.3784   7.7138   0.2100   7.7185   0.2982   7.7090   0.2957   27.756   0.5372   27.740   0.5330 0.1669312E-01 0.7567967 
1 1 1    5    7   63 o   46.611   0.4354   21.786   0.4058   21.550   0.5660   22.035   0.5821   46.353   0.6105   46.869   0.6209 -0.5158310 0.8707942 
1 1 1    5    7   64 o   15.248   0.7737   2.3573   0.2352   2.4289   0.3235   2.2769   0.3427   15.503   1.0433   14.994   1.1428 0.5087423 1.547364 
1 1 1    5    7   65 o   29.390   0.4315   8.7309   0.2512   9.1155   0.3374   8.2526   0.3762   30.131   0.5599   28.648   0.6566 1.483223 0.8629017 
1 1 1    5    7   66 o   10.460   0.8868   1.1225   0.1851   1.1566   0.2561   1.0851   0.2679   10.637   1.2040   10.284   1.3023 0.3527861 1.773638 
1 1 1    5    7   67 o   37.818   0.3353   14.350   0.2534   14.695   0.3670   14.036   0.3503   38.250   0.4797   37.386   0.4685 0.8640594 0.6705061 
1 1 1    5    7   68 o   15.551   0.4601   2.4493   0.1264   2.4559   0.1477   2.4312   0.2444   15.629   0.4724   15.474   0.7897 0.1545048 0.9202434 
1 1 1    5    7   69 o   12.909   0.6950   1.7654   0.1739   1.4585   0.2651   1.9972   0.2303   11.839   1.1195   13.979   0.8238 -2.140504 1.389962 
1 1 1    5    7   70 o   4.2693   1.1822   0.1236   0.1429   0.2498   0.2407   0.0548   0.1777   4.9616   1.8340   3.5769   1.4922 1.384738 2.364328 
1 1 1    5    7   71 o   3.6636   1.0953   0.0465   0.1335   0.1127   0.2218   0.0089   0.1673   4.0961   1.6843   3.2312   1.4007 0.8648903 2.190623 
1 1 1    5    7   72 o   4.4523   1.0742   0.2254   0.1172   0.1462   0.1926   0.2719   0.1476   4.0603   1.6053   4.8443   1.4277 -0.7840090 2.148369 
1 1 1    5    7   73 o   11.053   0.4841   1.3224   0.1000   1.0821   0.1650   1.4617   0.1256   10.144   0.8134   11.962   0.5250 -1.818148 0.9681104 
1 1 1    5    7   74 o   10.432   0.4366   1.1459   0.0863   1.0845   0.1452   1.1795   0.1073   10.145   0.7155   10.720   0.5005 -0.5756826 0.8731369 
1 1 1    5    7   75 o   4.5910   0.8488   0.2729   0.0817   0.1778   0.1335   0.3299   0.1034   3.8232   1.3706   5.3587   1.0015 -1.535448 1.697511 
1 1 1    5    7   76 o   3.1465   0.8598   0.0998   0.0759   0.0781   0.1277   0.1117   0.0943   3.1014   1.2772   3.1915   1.1514 -0.9010506E-01 1.719551 
1 1 1    5    7   77 o   4.4663   0.7271   0.2298   0.0622   0.2461   0.1015   0.2201   0.0787   4.5354   1.1232   4.3972   0.9237 0.1381164 1.454228 
1 1 1    5    7   78 f   2.8997   0.7668   0.0646   0.0603   0.1475   0.1008   0.0184   0.0753   3.5390   1.1971   2.2605   0.9585 1.278487 1.533557 
1 1 1    5    7   79 o   2.6872   0.7233   0.0681   0.0536   0.0467   0.0893   0.0802   0.0670   2.6139   1.0707   2.7606   0.9728 -0.1467235 1.446600 
1 1 1    5    7   80 o   3.7001   0.6128   0.1819   0.0461   0.0627   0.0874   0.2277   0.0542   2.7250   1.0799   4.6752   0.5796 -1.950184 1.225611 
1 1 1    5    7   81 o   2.9478   0.6429   0.1024   0.0420   0.0551   0.0805   0.1200   0.0492   2.6075   1.0357   3.2880   0.7620 -0.6805634 1.285794 
1 1 1    5    8    0 o  856.727   5.5009  7347.17  133.271  7347.17  133.271  7347.17  133.271  856.727   7.7794  856.727   7.7794 0.000000 0.000000 
1 1 1    5    8    1 o  352.914   2.4340  1244.91   17.169  1220.84   23.778  1271.11   24.817  349.355   3.4031  356.473   3.4809 -7.117615 4.868030 
1 1 1    5    8    2 o  388.825   2.4652  1512.15   19.168  1521.34   27.382  1503.32   26.841  389.983   3.5106  387.667   3.4619 2.315552 4.930394 
1 1 1    5    8    3 o  179.606   1.7356  322.436   6.2269  326.471   9.0563  318.819   8.5756  180.670   2.5063  178.542   2.4016 2.128601 3.471194 
1 1 1    5    8    4 o  240.729   2.4759  577.460   11.519  571.130   14.490  588.331   18.988  238.953   3.0320  242.505   3.9150 -3.551422 4.951772 
1 1 1    5    8    5 o  600.413   3.4463  3607.28   41.383  3618.31   58.773  3596.43   58.279  601.322   4.8870  599.504   4.8606 1.818176 6.892636 
1 1 1    5    8    6 o  234.150   1.8969  548.008   8.8487  552.476   13.131  544.291   11.976  235.022   2.7936  233.278   2.5670 1.743286 3.793859 
1 1 1    5    8    7 o  212.545   1.6256  450.316   6.8919  471.722   10.203  432.353   9.3465  217.174   2.3490  207.916   2.2477 9.258301 3.251149 
1 1 1    5    8    8 o  254.962   1.7931  650.169   9.1426  650.942   13.006  649.413   12.854  255.111   2.5492  254.812   2.5223 0.2993774 3.586100 
1 1 1    5    8    9 o  234.279   1.5399  548.954   7.2153  545.194   10.213  552.701   10.195  233.477   2.1871  235.080   2.1685 -1.602066 3.079893 
1 1 1    5    8   10 o  365.875   2.0943  1338.25   15.316  1359.20   22.111  1318.93   21.235  368.624   2.9991  363.126   2.9239 5.498505 4.188531 
1 1 1    5    8   11 o  489.736   2.6996  2398.51   26.432  2430.34   38.006  2368.70   36.784  492.879   3.8555  486.592   3.7797 6.286713 5.399217 
1 1 1    5    8   12 f  309.744   1.8307  959.555   11.340  962.290   16.163  956.904   15.913  310.178   2.6055  309.310   2.5724 0.8685303 3.661382 
1 1 1    5    8   13 o   95.984   1.5064   92.250   2.8870   94.377   3.9975   89.930   4.1740   97.142   2.0575   94.825   2.2009 2.317001 3.012857 
1 1 1    5    8   14 o  250.432   1.8382  627.128   9.1539  628.609   13.707  625.935   12.298  250.697   2.7338  250.168   2.4580 0.5291290 3.676329 
1 1 1    5    8   15 o  394.839   2.4431  1564.24   19.097  1523.97   28.950  1595.26   25.411  390.318   3.7085  399.360   3.1814 -9.042145 4.886134 
1 1 1    5    8   16 o  170.908   2.0882  289.952   6.4201  287.169   7.5563  297.175   12.174  169.452   2.2296  172.365   3.5314 -2.912918 4.176374 
1 1 1    5    8   17 o  366.103   1.9837  1339.78   14.519  1366.53   20.885  1314.75   20.199  369.638   2.8250  362.568   2.7856 7.070374 3.967420 
1 1 1    5    8   18 f  184.754   1.7602  340.575   6.3213  338.008   8.0284  344.763   10.254  183.842   2.1835  185.665   2.7614 -1.823334 3.520361 
1 1 1    5    8   19 o  313.960   1.8886  985.345   11.817  980.177   16.035  991.489   17.483  313.061   2.5610  314.859   2.7764 -1.798370 3.777152 
1 1 1    5    8   20 o  113.455   1.6127  128.751   3.6581  128.036   5.2385  129.430   5.1105  113.148   2.3149  113.763   2.2461 -0.6146469 3.225488 
1 1 1    5    8   21 o  386.503   2.0696  1493.97   15.997  1505.53   22.726  1482.61   22.523  387.984   2.9287  385.021   2.9249 2.963959 4.139136 
1 1 1    5    8   22 o  524.300   2.7226  2749.61   28.550  2752.77   40.335  2746.43   40.415  524.603   3.8444  523.998   3.8564 0.6049194 5.445281 
1 1 1    5    8   23 o  528.183   2.7418  2790.47   28.962  2782.50   40.729  2798.61   41.193  527.421   3.8611  528.945   3.8938 -1.523926 5.483635 
1 1 1    5    8   24 o  359.482   2.0349  1292.48   14.552  1292.41   19.590  1292.58   21.735  359.473   2.7248  359.491   3.0230 -0.1751709E-01 4.069788 
1 1 1    5    8   25 o  174.548   1.6241  304.722   5.6627  304.998   7.8206  304.417   8.2102  174.632   2.2392  174.464   2.3530 0.1674652 3.248128 
1 1 1    5    8   26 o  461.513   2.5974  2131.37   23.960  2152.58   33.404  2108.89   34.387  463.882   3.6005  459.145   3.7447 4.737213 5.194829 
1 1 1    5    8   27 o  411.932   2.2279  1697.63   18.342  1688.95   26.407  1705.72   25.496  410.912   3.2133  412.952   3.0870 -2.039337 4.455890 
1 1 1    5    8   28 o  236.656   1.7176  562.544   8.0091  545.690   12.343  574.801   10.526  233.578   2.6422  239.734   2.1953 -6.156509 3.435188 
1 1 1    5    8   29 o  159.910   1.2289  255.815   3.9235  254.330   5.7094  257.144   5.4007  159.470   1.7901  160.350   1.6840 -0.8806000 2.457754 
1 1 1    5    8   30 f  430.245   2.1555  1851.60   18.548  1861.09   26.355  1842.28   26.107  431.337   3.0551  429.152   3.0417 2.184662 4.311052 
1 1 1    5    8   31 o  205.193   1.8647  420.513   7.5379  417.480   9.8278  424.846   11.748  204.300   2.4052  206.086   2.8502 -1.785400 3.729460 
1 1 1    5    8   32 o  258.820   1.5092  669.460   7.7957  678.222   11.438  661.861   10.653  260.399   2.1963  257.242   2.0706 3.156921 3.018486 
1 1 1    5    8   33 o  218.903   1.2436  479.254   5.4440  478.908   7.6374  479.612   7.7620  218.822   1.7451  218.983   1.7723 -0.1603394 2.487257 
1 1 1    5    8   34 o  162.387   1.0440  263.650   3.3901  270.853   4.8384  256.704   4.7514  164.565   1.4701  160.209   1.4829 4.356094 2.088071 
1 1 1    5    8   35 o   22.597   2.9275   5.2307   1.2663   5.3195   1.6387   5.0991   1.9951   23.052   3.5543   22.142   4.6528 0.9105682 5.855028 
1 1 1    5    8   36 f  121.811   1.1438  148.367   2.7836  147.371   3.8430  149.467   4.0373  121.382   1.5830  122.241   1.6514 -0.8587952 2.287580 
1 1 1    5    8   37 o  103.052   1.1325  105.791   2.2814  104.214   2.9212  108.258   3.6530  102.074   1.4309  104.030   1.7557 -1.956223 2.264982 
1 1 1    5    8   38 o  333.643   1.8504  1114.09   12.346  1109.78   17.318  1118.55   17.605  332.988   2.6004  334.298   2.6332 -1.309845 3.700760 
1 1 1    5    8   39 o   64.941   1.3091   42.438   1.6759   43.740   2.2109   40.680   2.5694   66.122   1.6718   63.761   2.0148 2.360394 2.618119 
1 1 1    5    8   40 o   59.790   1.1440   35.470   1.3543   33.814   1.7761   37.771   2.0933   58.137   1.5275   61.442   1.7035 -3.304977 2.288020 
1 1 1    5    8   41 o  173.018   1.1101  299.527   3.8413  296.699   5.4386  302.342   5.4262  172.203   1.5791  173.834   1.5607 -1.631058 2.220264 
1 1 1    5    8   42 o   60.277   1.2650   37.461   1.3412   38.762   1.5759   34.042   2.5545   62.246   1.2659   58.309   2.1905 3.937252 2.529999 
1 1 1    5    8   43 o   93.443   0.8365   87.102   1.5537   85.194   2.0747   89.539   2.3447   92.283   1.1241   94.604   1.2392 -2.320305 1.673073 
1 1 1    5    8   44 o   60.668   0.8821   36.689   1.0572   35.982   1.3844   37.679   1.6376   59.971   1.1542   61.365   1.3343 -1.393719 1.764217 
1 1 1    5    8   45 o  167.082   1.0062  279.386   3.3616  279.554   4.7054  279.211   4.8043  167.135   1.4077  167.029   1.4382 0.1052704 2.012414 
1 1 1    5    8   46 o   74.779   0.8077   56.003   1.1918   56.273   1.5650   55.629   1.8389   74.998   1.0434   74.560   1.2332 0.4377899 1.615324 
1 1 1    5    8   47 o  110.341   0.8144  121.935   1.7942  123.816   2.4776  119.862   2.6017  111.239   1.1136  109.444   1.1886 1.795563 1.628766 
1 1 1    5    8   48 o  108.118   0.8038  116.933   1.7377  115.123   2.4223  118.851   2.4942  107.257   1.1292  108.979   1.1444 -1.721893 1.607670 
1 1 1    5    8   49 o  130.096   0.8835  169.223   2.2856  167.619   3.0658  171.230   3.4292  129.410   1.1845  130.783   1.3110 -1.373032 1.766914 
1 1 1    5    8   50 o   35.475   0.8328   12.600   0.5907   12.747   0.8285   12.449   0.8424   35.685   1.1608   35.265   1.1944 0.4204407 1.665527 
1 1 1    5    8   51 o   60.047   0.6517   36.150   0.7807   37.233   1.0771   34.951   1.1333   60.999   0.8829   59.096   0.9589 1.902882 1.303414 
1 1 1    5    8   52 o   46.586   0.6405   21.682   0.5962   23.003   0.8628   20.475   0.8249   47.941   0.8998   45.231   0.9119 2.710655 1.281092 
1 1 1    5    8   53 o  106.564   0.7140  113.703   1.5213  114.328   2.1335  113.057   2.1700  106.863   0.9982  106.264   1.0210 0.5987244 1.427925 
1 1 1    5    8   54 o   47.164   0.5601   22.261   0.5283   21.978   0.7439   22.550   0.7504   46.861   0.7937   47.466   0.7904 -0.6055336 1.120136 
1 1 1    5    8   55 o   21.895   0.8193   4.6720   0.3538   5.7759   0.5563   3.9220   0.4585   24.007   1.1586   19.782   1.1589 4.224298 1.638698 
1 1 1    5    8   56 o   59.496   0.5495   35.473   0.6443   35.225   0.9986   35.650   0.8433   59.312   0.8418   59.680   0.7065 -0.3683968 1.099005 
1 1 1    5    8   57 o   29.717   0.5255   8.7834   0.3113   8.1024   0.4197   9.6159   0.4640   28.446   0.7377   30.989   0.7487 -2.542507 1.051071 
1 1 1    5    8   58 o   25.011   0.7676   6.2769   0.3839   6.2071   0.5425   6.3470   0.5435   24.871   1.0907   25.150   1.0804 -0.2794323 1.535187 
1 1 1    5    8   59 o   64.563   0.5232   41.754   0.6702   41.698   0.8932   41.827   1.0139   64.521   0.6922   64.606   0.7847 -0.8464813E-01 1.046337 
1 1 1    5    8   60 o   10.674   1.8192   1.1885   0.3812   1.4607   0.5926   0.9963   0.4979   11.686   2.6031   9.6629   2.5419 2.022625 3.638331 
1 1 1    5    8   61 o   26.643   0.6418   7.1276   0.3419   6.9040   0.4780   7.3617   0.4892   26.215   0.9117   27.071   0.9036 -0.8561764 1.283628 
1 1 1    5    8   62 o   24.683   0.6351   6.1181   0.3132   6.3214   0.4561   5.9368   0.4308   25.068   0.9098   24.297   0.8865 0.7708492 1.270261 
1 1 1    5    8   63 o   34.449   0.4843   11.952   0.3279   12.120   0.4276   11.713   0.5109   34.757   0.6151   34.141   0.7482 0.6155853 0.9685720 
1 1 1    5    8   64 o   29.719   0.4315   8.9030   0.2555   9.4702   0.3539   8.2858   0.3692   30.718   0.5761   28.720   0.6427 1.997854 0.8630655 
1 1 1    5    8   65 o   17.876   0.5859   3.2509   0.2078   3.5143   0.2844   2.9495   0.3042   18.672   0.7617   17.081   0.8906 1.590956 1.171850 
1 1 1    5    8   66 o   13.749   0.6599   1.9343   0.1798   2.1082   0.2465   1.7365   0.2630   14.431   0.8541   13.067   1.0062 1.364574 1.319838 
1 1 1    5    8   67 o   18.576   0.4515   3.4699   0.1663   3.4083   0.2204   3.5515   0.2535   18.394   0.5990   18.757   0.6758 -0.3636417 0.9030617 
1 1 1    5    8   68 o   9.6172   0.7757   0.9587   0.1486   0.9958   0.2042   0.9169   0.2168   9.8317   1.0384   9.4026   1.1526 0.4291315 1.551394 
1 1 1    5    8   69 f   6.1014   1.1155   0.4022   0.1385   0.2867   0.1813   0.5643   0.2148   5.1057   1.5989   7.0970   1.5559 -1.991303 2.230978 
1 1 1    5    8   70 o   5.3137   1.0579   0.3231   0.1206   0.4037   0.1657   0.2324   0.1758   5.9851   1.4065   4.6423   1.5805 1.342800 2.115721 
1 1 1    5    8   71 o   5.6925   0.9838   0.4184   0.1322   0.0526   0.2268   0.6069   0.1628   3.8350   1.6461   7.5500   1.0779 -3.715002 1.967662 
1 1 1    5    8   72 o   11.416   0.5237   1.4084   0.1112   1.1702   0.1861   1.5408   0.1387   10.548   0.8821   12.283   0.5647 -1.735323 1.047416 
1 1 1    5    8   73 o   8.0317   0.6422   0.6928   0.0991   0.6840   0.1634   0.6980   0.1246   7.9126   1.0324   8.1507   0.7643 -0.2381020 1.284484 
1 1 1    5    8   74 o   5.1604   0.8483   0.3427   0.0899   0.2027   0.1442   0.4320   0.1151   4.0486   1.4272   6.2723   0.9175 -2.223742 1.696653 
1 1 1    5    8   75 o   3.5708   0.9086   0.1388   0.0819   0.2024   0.1319   0.0989   0.1045   4.0203   1.3693   3.1213   1.1948 0.8989592 1.817239 
1 1 1    5    8   76 o   3.4910   0.8236   0.1440   0.0718   0.0728   0.1133   0.1917   0.0928   2.9782   1.2109   4.0038   1.1167 -1.025631 1.647221 
1 1 1    5    8   77 o   4.2716   0.7276   0.2246   0.0634   0.1479   0.1041   0.2697   0.0799   3.5451   1.2162   4.9981   0.7991 -1.452977 1.455282 
1 1 1    5    8   78 o   3.5303   0.7640   0.1442   0.0575   0.1542   0.0952   0.1384   0.0722   3.6041   1.1624   3.4565   0.9919 0.1475651 1.528041 
1 1 1    5    8   79 o   3.3340   0.7253   0.1307   0.0520   0.1062   0.0943   0.1414   0.0624   3.1416   1.1492   3.5265   0.8853 -0.3848379 1.450663 
1 1 1    5    8   80 o   2.9153   0.6815   0.0958   0.0460   0.0677   0.0817   0.1089   0.0557   2.7252   1.0533   3.1055   0.8651 -0.3802984 1.363032 
1 1 1    5    8   81 o   2.5280   0.6529   0.0621   0.0423   0.0644   0.0680   0.0607   0.0539   2.5985   0.9720   2.4574   0.8721 0.1411531 1.305884 
1 1 1    5    9    0 o  392.708   3.1639  1543.25   35.132  1543.25   35.132  1543.25   35.132  392.708   4.4744  392.708   4.4744 0.000000 0.000000 
1 1 1    5    9    1 o  260.305   2.3187  677.462   12.059  670.567   16.648  685.075   17.493  258.914   3.2149  261.696   3.3422 -2.782471 4.637491 
1 1 1    5    9    2 o  306.511   2.3725  939.857   14.543  950.884   20.546  928.787   20.587  308.313   3.3320  304.708   3.3782 3.604767 4.744950 
1 1 1    5    9    3 f  171.682   2.6988  296.534   8.6821  299.685   10.598  290.103   15.139  173.090   3.0615  170.274   4.4454 2.815887 5.397633 
1 1 1    5    9    4 o  282.267   2.2298  794.434   12.545  768.283   16.938  826.202   18.669  277.141   3.0559  287.392   3.2480 -10.25143 4.459601 
1 1 1    5    9    5 o  753.443   4.5379  5683.50   68.379  5664.58   96.245  5702.78   97.166  752.180   6.3977  754.706   6.4373 -2.525879 9.075794 
1 1 1    5    9    6 o  105.173   1.5051  110.611   3.1622  110.268   4.3640  110.991   4.5884  105.002   2.0781  105.345   2.1778 -0.3430786 3.010189 
1 1 1    5    9    7 o  361.367   2.0817  1306.18   15.045  1303.52   21.196  1308.88   21.357  360.997   2.9358  361.738   2.9520 -0.7408142 4.163323 
1 1 1    5    9    8 f  404.179   2.1792  1633.79   17.614  1650.56   25.148  1617.64   24.678  406.215   3.0954  402.144   3.0683 4.071442 4.358482 
1 1 1    5    9    9 f  239.181   1.7331  572.175   8.2905  575.394   11.728  568.959   11.721  239.853   2.4447  238.508   2.4572 1.345123 3.466244 
1 1 1    5    9   10 o  749.247   3.8499  5617.49   57.682  5571.71   80.780  5665.12   82.394  746.136   5.4132  752.358   5.4757 -6.221680 7.699781 
1 1 1    5    9   11 o  936.313   4.7774  8777.41   89.462  8795.22  126.777  8759.75  126.261  937.258   6.7632  935.369   6.7493 1.889221 9.554771 
1 1 1    5    9   12 o  386.456   2.5349  1494.36   19.561  1486.79   28.445  1501.16   26.944  385.523   3.6891  387.389   3.4776 -1.865875 5.069884 
1 1 1    5    9   13 o  396.513   2.1354  1572.31   16.932  1588.30   24.170  1556.90   23.728  398.492   3.0327  394.534   3.0070 3.958557 4.270743 
1 1 1    5    9   14 o  158.574   1.6271  250.486   5.0793  246.001   6.5944  257.030   7.9646  156.837   2.1023  160.311   2.4841 -3.474442 3.254294 
1 1 1    5    9   15 o  132.211   1.5597  174.598   3.9273  175.517   6.6727  174.111   4.8577  132.475   2.5185  131.947   1.8408 0.5278168 3.119485 
1 1 1    5    9   16 o  585.299   2.9085  3425.82   34.038  3387.10   47.488  3466.73   48.813  581.901   4.0804  588.698   4.1458 -6.797058 5.817009 
1 1 1    5    9   17 o  997.266   4.9722  9954.87   99.095  9983.19  137.571  9924.32  142.861  998.757   6.8871  995.774   7.1734 2.982727 9.944345 
1 1 1    5    9   18 o  363.360   2.0595  1320.75   14.795  1322.24   19.506  1318.73   22.702  363.605   2.6823  363.115   3.1260 0.4898987 4.119086 
1 1 1    5    9   19 o  237.596   1.5192  564.452   7.2180  570.288   10.320  558.863   10.099  238.798   2.1608  236.394   2.1361 2.403809 3.038444 
1 1 1    5    9   20 o  520.934   2.6013  2713.50   27.095  2747.66   38.862  2681.19   37.797  524.122   3.7074  517.746   3.6501 6.375916 5.202682 
1 1 1    5    9   21 o  217.840   1.3572  474.254   5.9029  479.821   8.6266  469.353   8.0947  219.041   1.9692  216.639   1.8682 2.401596 2.714397 
1 1 1    5    9   22 o  314.703   2.1033  990.832   13.209  986.138   19.312  994.959   18.107  314.000   3.0752  315.405   2.8705 -1.404846 4.206679 
1 1 1    5    9   23 o  769.143   3.7688  5918.79   57.968  5879.87   81.300  5959.02   82.676  766.575   5.3028  771.712   5.3567 -5.137634 7.537507 
1 1 1    5    9   24 o  270.926   1.5876  734.022   8.5861  732.902   11.782  735.290   12.538  270.706   2.1762  271.145   2.3121 -0.4386597 3.175136 
1 1 1    5    9   25 o  277.772   1.5189  771.536   8.4372  781.585   12.029  761.807   11.837  279.552   2.1516  275.992   2.1444 3.559540 3.037714 
1 1 1    5    9   26 o  112.461   1.7245  126.184   3.8722  131.620   5.6831  121.473   5.2901  114.716   2.4770  110.206   2.4001 4.510254 3.449082 
1 1 1    5    9   27 o  234.768   1.5659  551.110   7.3516  558.195   10.508  544.318   10.289  236.245   2.2240  233.291   2.2051 2.954758 3.131897 
1 1 1    5    9   28 o  362.164   1.9512  1308.98   14.028  1335.55   21.268  1288.51   18.664  365.406   2.9102  358.923   2.6000 6.482819 3.902439 
1 1 1    5    9   29 f  320.645   1.8338  1028.15   11.712  1030.65   17.379  1026.08   15.852  320.998   2.7070  320.292   2.4746 0.7060852 3.667631 
1 1 1    5    9   30 o  261.090   1.5508  681.776   8.0979  677.700   11.402  685.925   11.503  260.303   2.1901  261.878   2.1963 -1.574677 3.101638 
1 1 1    5    9   31 o  339.673   2.0783  1154.04   14.089  1151.36   19.304  1157.08   20.611  339.256   2.8451  340.090   3.0302 -0.8338623 4.156504 
1 1 1    5    9   32 o   88.561   1.8347   78.486   3.2483   76.122   4.6046   80.828   4.5830   87.232   2.6393   89.889   2.5492 -2.656952 3.669407 
1 1 1    5    9   33 o  137.714   1.3715  189.673   3.7475  189.528   4.9947  189.859   5.6686  137.655   1.8142  137.772   2.0573 -0.1165314 2.742931 
1 1 1    5    9   34 o   95.246   1.0342   90.749   1.9694   93.505   2.7875   88.003   2.7829   96.690   1.4414   93.802   1.4834 2.888741 2.068376 
1 1 1    5    9   35 o  273.122   1.4274  746.261   7.7967  749.001   10.999  743.494   11.054  273.626   2.0099  272.618   2.0273 1.008850 2.854750 
1 1 1    5    9   36 o  145.382   1.0356  211.630   3.0059  215.664   4.1537  207.194   4.3556  146.840   1.4144  143.925   1.5131 2.914703 2.071232 
1 1 1    5    9   37 o  141.495   1.0060  200.282   2.8465  197.668   4.0382  202.863   4.0131  140.577   1.4363  142.413   1.4090 -1.836121 2.012015 
1 1 1    5    9   38 o   80.789   0.7987   65.333   1.2896   67.454   1.8095   63.144   1.8383   82.123   1.1017   79.455   1.1568 2.667671 1.597486 
1 1 1    5    9   39 o  131.884   0.8701  173.630   2.2772  171.266   3.0270  176.712   3.4566  130.854   1.1566  132.914   1.3003 -2.060150 1.740299 
1 1 1    5    9   40 o   91.332   1.0713   83.192   1.8571   82.631   2.2864   84.280   3.1838   90.887   1.2578   91.776   1.7345 -0.8888855 2.142578 
1 1 1    5    9   41 o   99.664   0.9651   99.369   1.9180   99.292   2.6135   99.458   2.8235   99.624   1.3117   99.704   1.4160 -0.7945251E-01 1.930138 
1 1 1    5    9   42 o   93.620   1.0325   87.693   1.9268   87.609   2.6191   87.793   2.8447   93.573   1.3995   93.667   1.5185 -0.9363556E-01 2.065066 
1 1 1    5    9   43 o  180.675   1.1367  326.685   4.1053  326.115   5.7122  327.293   5.9040  180.515   1.5822  180.836   1.6324 -0.3212738 2.273350 
1 1 1    5    9   44 o   21.200   2.1280   4.5166   0.8887   4.5526   1.1631   4.4661   1.3775   21.308   2.7293   21.092   3.2655 0.2157516 4.255931 
1 1 1    5    9   45 o   58.598   0.9111   34.215   1.0501   33.579   1.3606   35.153   1.6515   57.930   1.1744   59.266   1.3933 -1.335777 1.822204 
1 1 1    5    9   46 o   45.853   0.9829   20.804   0.8752   20.084   1.1032   22.026   1.4375   44.800   1.2312   46.906   1.5324 -2.106071 1.965724 
1 1 1    5    9   47 o   41.240   0.9833   17.149   0.7910   17.618   1.0200   16.442   1.2529   41.958   1.2155   40.522   1.5460 1.435322 1.966592 
1 1 1    5    9   48 o   99.116   0.8089   98.209   1.5876   97.544   2.0991   99.098   2.4268   98.730   1.0630   99.503   1.2195 -0.7723770 1.617756 
1 1 1    5    9   49 o  108.565   0.8644  118.181   1.8698  115.549   2.7498  120.444   2.5501  107.433   1.2798  109.696   1.1624 -2.262749 1.728852 
1 1 1    5    9   50 o   64.186   1.1242   40.365   1.1581   39.764   1.2916   42.828   2.6153   63.032   1.0246   65.339   2.0013 -2.306484 2.248318 
1 1 1    5    9   51 o  100.540   0.7043  101.132   1.4148  100.192   1.9550  102.164   2.0500  100.051   0.9770  101.028   1.0146 -0.9764557 1.408508 
1 1 1    5    9   52 o   57.685   0.5409   33.313   0.6238   34.116   0.8764   32.489   0.8881   58.391   0.7505   56.980   0.7793 1.410477 1.081892 
1 1 1    5    9   53 o   56.071   0.5258   31.470   0.5887   31.639   0.8105   31.283   0.8563   56.230   0.7207   55.911   0.7658 0.3196754 1.051617 
1 1 1    5    9   54 o   8.0810   1.9843   0.6063   0.3818   0.7050   0.4571   0.3783   0.6946   8.3312   2.5252   7.8308   3.0617 0.5004134 3.968697 
1 1 1    5    9   55 o   25.492   1.0706   6.5634   0.5365   6.7512   0.7028   6.3011   0.8305   25.942   1.3546   25.042   1.6583 0.8995075 2.141227 
1 1 1    5    9   56 o   30.526   0.8856   9.4657   0.5318   10.143   0.7077   8.5875   0.8060   31.806   1.1126   29.246   1.3780 2.560162 1.771101 
1 1 1    5    9   57 o   23.622   1.0373   5.7069   0.4780   6.1217   0.6253   5.1240   0.7413   24.689   1.2664   22.555   1.6433 2.134308 2.074635 
1 1 1    5    9   58 o   14.821   1.3976   2.2472   0.4020   2.3313   0.5158   2.1171   0.6416   15.201   1.6966   14.440   2.2214 0.7605095 2.795170 
1 1 1    5    9   59 o   13.322   1.5217   1.9103   0.3743   2.1284   0.4780   1.5648   0.6017   14.511   1.6470   12.133   2.5593 2.378272 3.043473 
1 1 1    5    9   60 o   11.159   1.7362   1.2982   0.3928   1.9063   0.5765   0.7709   0.5368   13.655   2.1108   8.6622   2.7571 4.992950 3.472357 
1 1 1    5    9   61 o   50.232   0.4769   25.307   0.4790   25.507   0.6745   25.103   0.6805   50.434   0.6687   50.030   0.6801 0.4036293 0.9537472 
1 1 1    5    9   62 o   16.926   0.8232   2.8883   0.2778   2.8106   0.3767   2.9811   0.4115   16.682   1.1290   17.170   1.1983 -0.4878902 1.646378 
1 1 1    5    9   63 o   16.097   0.8431   2.6647   0.2653   2.8435   0.3480   2.4165   0.4100   16.778   1.0370   15.417   1.3298 1.360706 1.686284 
1 1 1    5    9   64 o   37.988   0.4367   14.528   0.3298   14.780   0.4450   14.221   0.4912   38.365   0.5799   37.611   0.6529 0.7538414 0.8733112 
1 1 1    5    9   65 o   4.2769   1.3034  -0.0027   0.2026   0.0153   0.2807  -0.0222   0.2927   4.3020   1.8384   4.2518   1.8481 0.5023575E-01 2.606735 
1 1 1    5    9   66 o   14.501   0.6336   2.1669   0.1804   2.5636   0.2509   1.7423   0.2596   15.920   0.7881   13.081   0.9922 2.839017 1.267156 
1 1 1    5    9   67 o   5.2277   1.2789   0.2747   0.1636   0.3090   0.2295   0.2393   0.2334   5.4341   1.8060   5.0212   1.8112 0.4128556 2.557716 
1 1 1    5    9   68 f   15.339   0.4676   2.4102   0.1417   2.6115   0.1918   2.1681   0.2103   16.071   0.5968   14.607   0.7200 1.464390 0.9352154 
1 1 1    5    9   69 o   5.7479   1.1310   0.3764   0.1340   0.3885   0.1757   0.3596   0.2074   5.8736   1.4919   5.6223   1.7002 0.2513361 2.261949 
1 1 1    5    9   70 o   5.6845   1.0431   0.3736   0.1196   0.4011   0.1588   0.3376   0.1817   5.9644   1.3610   5.4046   1.5812 0.5597410 2.086223 
1 1 1    5    9   71 o   7.8735   0.6843   0.6565   0.1074   0.7016   0.1501   0.6092   0.1538   8.1720   0.9183   7.5750   1.0149 0.5970192 1.368668 
1 1 1    5    9   72 o   8.3528   0.5728   0.7337   0.0952   0.7726   0.1311   0.6903   0.1386   8.6101   0.7614   8.0954   0.8560 0.5147314 1.145643 
1 1 1    5    9   73 o   7.0624   0.6244   0.5395   0.0874   0.6104   0.1229   0.4669   0.1243   7.5734   0.8116   6.5514   0.9490 1.021968 1.248715 
1 1 1    5    9   74 o   2.6995   0.8753  -0.0411   0.0975   0.0243   0.1781  -0.0690   0.1165   3.1388   1.3979   2.2603   1.0539 0.8784502 1.750678 
1 1 1    5    9   75 o   7.5000   0.5363   0.6058   0.0761   0.5918   0.1291   0.6134   0.0942   7.3472   0.8783   7.6528   0.6157 -0.3056865 1.072629 
1 1 1    5    9   76 o   7.5512   0.4692   0.6010   0.0681   0.6030   0.1128   0.5999   0.0854   7.5057   0.7514   7.5967   0.5621 -0.9102964E-01 0.9384092 
1 1 1    5    9   77 o   3.6279   0.8228   0.1499   0.0668   0.1967   0.1067   0.1197   0.0857   4.0101   1.2208   3.2458   1.1035 0.7642946 1.645562 
1 1 1    5    9   78 o   2.2392   0.6998  -0.0080   0.0625  -0.0503   0.0985   0.0206   0.0809   2.1383   0.9861   2.3401   0.9932 -0.2018847 1.399604 
1 1 1    5    9   79 o   4.1706   0.6528   0.2179   0.0529   0.1251   0.0902   0.2665   0.0654   3.3092   1.1325   5.0321   0.6494 -1.722852 1.305530 
1 1 1    5    9   80 o   2.4445   0.6791   0.0464   0.0508  -0.0222   0.0917   0.0766   0.0609   2.1975   0.9901   2.6915   0.9298 -0.4940495 1.358202 
1 1 1    5    9   81 o   2.4839   0.6634   0.0556   0.0435   0.0610   0.0739   0.0528   0.0539   2.6063   1.0030   2.3615   0.8684 0.2448609 1.326707 
1 1 1    5   10    0 o  146.390   1.5613  214.462   6.4615  214.462   6.4615  214.462   6.4615  146.390   2.2081  146.390   2.2081 0.000000 0.000000 
1 1 1    5   10    1 o  491.584   2.8670  2417.68   28.187  2412.51   39.787  2422.88   39.940  491.057   4.0511  492.110   4.0580 -1.053375 5.734015 
1 1 1    5   10    2 o  740.351   3.9947  5485.85   59.146  5453.53   83.084  5519.06   84.217  738.143   5.6279  742.560   5.6707 -4.416626 7.989394 
1 1 1    5   10    3 o  481.644   2.6746  2320.34   25.761  2297.35   36.063  2344.29   36.811  479.210   3.7628  484.078   3.8022 -4.868225 5.349280 
1 1 1    5   10    4 o   52.129   2.4686   27.179   2.5733   27.411   3.6777   26.957   3.6019   52.346   3.5128   51.912   3.4693 0.4344063 4.937189 
1 1 1    5   10    5 o  156.112   1.5758  244.082   4.8980  247.495   6.6453  240.021   7.2474  157.310   2.1122  154.914   2.3392 2.395798 3.151664 
1 1 1    5   10    6 o  644.123   3.5945  4152.32   46.248  4159.95   63.863  4143.90   67.064  644.757   4.9525  643.489   5.2110 1.268311 7.189003 
1 1 1    5   10    7 o  340.977   1.9960  1162.87   13.611  1159.73   19.139  1166.09   19.362  340.511   2.8103  341.443   2.8353 -0.9313965 3.992032 
1 1 1    5   10    8 o  451.488   2.6568  2038.84   23.985  2023.16   33.545  2055.25   34.309  449.713   3.7296  453.263   3.7847 -3.549805 5.313533 
1 1 1    5   10    9 o   52.783   2.3223   28.182   2.4217   32.362   3.3682   23.709   3.4844   56.881   2.9607   48.684   3.5786 8.196751 4.644549 
1 1 1    5   10   10 o  454.279   2.4126  2064.23   21.919  2071.76   31.095  2056.79   30.903  455.102   3.4163  453.456   3.4075 1.645996 4.825154 
1 1 1    5   10   11 o  172.186   1.4638  296.422   5.0392  299.635   7.2383  293.400   7.0198  173.091   2.0909  171.281   2.0492 1.810074 2.927641 
1 1 1    5   10   12 o  249.074   1.5532  620.115   7.7234  625.756   11.286  615.147   10.592  250.138   2.2559  248.010   2.1355 2.128204 3.106339 
1 1 1    5   10   13 o  350.671   1.9449  1229.66   13.575  1232.19   20.224  1227.57   18.313  350.998   2.8809  350.345   2.6136 0.6533508 3.889798 
1 1 1    5   10   14 o  472.024   2.5097  2223.71   23.515  2267.35   35.656  2190.12   31.282  476.108   3.7446  467.941   3.3425 8.166870 5.019356 
1 1 1    5   10   15 o  233.888   1.4055  547.058   6.5745  544.272   9.2691  549.878   9.3268  233.289   1.9866  234.487   1.9888 -1.198349 2.811021 
1 1 1    5   10   16 o  580.849   2.8877  3374.72   33.545  3383.87   47.609  3365.70   47.274  581.631   4.0927  580.067   4.0749 1.563660 5.775339 
1 1 1    5   10   17 o  317.755   2.2568  1008.61   14.323  1032.67   20.893  987.284   19.675  321.324   3.2511  314.186   3.1310 7.138489 4.513659 
1 1 1    5   10   18 o  294.122   1.6116  865.138   9.4799  867.578   13.444  862.725   13.369  294.534   2.2823  293.709   2.2759 0.8248901 3.223146 
1 1 1    5   10   19 o  401.813   2.0650  1614.73   16.594  1620.79   23.562  1608.76   23.375  402.561   2.9265  401.065   2.9141 1.495819 4.129961 
1 1 1    5   10   20 o  481.131   2.5257  2315.40   24.304  2312.71   34.344  2318.11   34.399  480.850   3.5711  481.411   3.5727 -0.5609131 5.051485 
1 1 1    5   10   21 o  483.509   2.8969  2329.58   27.803  2409.61   42.288  2268.64   36.899  490.787   4.3082  476.231   3.8741 14.55609 5.793843 
1 1 1    5   10   22 o  521.595   2.7302  2723.06   28.393  2701.35   41.743  2741.75   38.732  519.653   4.0165  523.538   3.6991 -3.885803 5.460319 
1 1 1    5   10   23 o  776.473   3.8029  6033.06   59.053  6004.23   83.025  6062.57   84.011  774.598   5.3592  778.348   5.3968 -3.749878 7.605700 
1 1 1    5   10   24 o  136.775   1.3132  187.091   3.5922  186.986   5.0866  187.196   5.0737  136.737   1.8600  136.813   1.8542 -0.7659912E-01 2.626357 
1 1 1    5   10   25 o  433.541   2.1925  1879.77   19.009  1898.43   27.133  1861.78   26.638  435.653   3.1141  431.429   3.0872 4.224609 4.384998 
1 1 1    5   10   26 o  297.723   1.6742  885.937   9.9141  880.957   13.322  892.117   14.843  296.788   2.2443  298.658   2.4849 -1.869232 3.348356 
1 1 1    5   10   27 o  391.602   1.9959  1533.83   15.632  1541.51   22.201  1526.28   22.013  392.573   2.8276  390.630   2.8176 1.943451 3.991788 
1 1 1    5   10   28 o  311.992   1.9505  974.108   12.154  964.196   17.611  983.120   16.794  310.473   2.8362  313.510   2.6784 -3.036499 3.900996 
1 1 1    5   10   29 o  219.659   1.4676  482.546   6.4470  486.073   9.1743  479.105   9.0614  220.452   2.0808  218.867   2.0701 1.585770 2.935129 
1 1 1    5   10   30 o   73.446   1.4633   53.684   2.1418   57.053   3.1967   50.940   2.8850   75.526   2.1163   71.366   2.0213 4.160156 2.926513 
1 1 1    5   10   31 o  384.766   1.9471  1481.02   14.983  1480.78   21.191  1481.26   21.189  384.734   2.7539  384.797   2.7532 -0.6289673E-01 3.894145 
1 1 1    5   10   32 o   52.812   1.9457   28.056   2.0438   30.129   2.8201   25.763   2.9661   54.879   2.5694   50.744   2.9226 4.135342 3.891458 
1 1 1    5   10   33 o  119.392   1.3912  142.070   3.2983  138.454   4.3851  146.782   5.0053  117.651   1.8636  121.134   2.0660 -3.482666 2.782357 
1 1 1    5   10   34 o   57.915   1.3537   33.550   1.5667   33.490   2.1725   33.616   2.2616   57.861   1.8773   57.969   1.9507 -0.1079903 2.707350 
1 1 1    5   10   35 o  126.673   1.0768  160.449   2.7232  161.338   3.9757  159.663   3.7377  127.003   1.5652  126.343   1.4792 0.6592789 2.153569 
1 1 1    5   10   36 o   74.848   0.9996   56.142   1.4935   59.211   2.0914   52.948   2.1335   76.940   1.3591   72.756   1.4662 4.184036 1.999246 
1 1 1    5   10   37 o  199.969   1.1291  399.556   4.5068  407.163   6.6098  392.948   6.1609  201.744   1.6382  198.195   1.5543 3.549088 2.258168 
1 1 1    5   10   38 o  201.177   1.0952  404.562   4.4043  414.665   6.3530  395.214   6.1112  203.592   1.5602  198.761   1.5373 4.831085 2.190355 
1 1 1    5   10   39 o  171.552   1.0211  294.382   3.4982  293.724   4.8158  295.117   5.0901  171.351   1.4052  171.753   1.4818 -0.4021912 2.042175 
1 1 1    5   10   40 o  152.825   0.9170  233.641   2.8019  233.338   3.9129  233.959   4.0141  152.724   1.2810  152.926   1.3124 -0.2018433 1.833990 
1 1 1    5   10   41 o  139.681   0.8871  195.203   2.4781  196.076   3.4862  194.312   3.5230  139.997   1.2451  139.365   1.2640 0.6322784 1.774238 
1 1 1    5   10   42 o   20.068   1.4185   4.0246   0.5118   4.0146   0.6032   4.0504   0.9669   20.029   1.5058   20.108   2.4044 -0.7827377E-01 2.836977 
1 1 1    5   10   43 o  109.777   1.0497  120.649   2.3025  121.745   3.1953  119.465   3.3207  110.298   1.4485  109.256   1.5197 1.042053 2.099425 
1 1 1    5   10   44 o   72.952   0.8099   53.418   1.1661   54.334   1.5369   52.174   1.7900   73.695   1.0427   72.209   1.2395 1.486374 1.619748 
1 1 1    5   10   45 f  113.099   0.8690  128.052   1.9648  131.209   2.7652  124.834   2.7923  114.509   1.2074  111.690   1.2500 2.819305 1.737956 
1 1 1    5   10   46 o   99.345   0.8031   98.656   1.5906   97.500   2.1600  100.026   2.3511   98.712   1.0941   99.978   1.1758 -1.266090 1.606104 
1 1 1    5   10   47 o   84.554   0.7266   71.409   1.2250   69.971   1.6609   73.123   1.8140   83.625   0.9931   85.484   1.0610 -1.858925 1.453257 
1 1 1    5   10   48 o   26.065   1.1440   6.7233   0.5832   6.4327   0.7431   7.1891   0.9410   25.345   1.4660   26.785   1.7565 -1.440388 2.287902 
1 1 1    5   10   49 o  126.655   0.8123  160.473   2.0467  159.594   2.7521  161.561   3.0615  126.274   1.0897  127.037   1.2050 -0.7628250 1.624635 
1 1 1    5   10   50 o   15.854   1.2817   2.4724   0.4008   3.1395   0.6115   1.9699   0.5307   17.696   1.7277   14.013   1.8935 3.682275 2.563319 
1 1 1    5   10   51 o   69.784   0.5611   48.762   0.7819   49.345   1.0799   48.119   1.1336   70.224   0.7689   69.344   0.8174 0.8805008 1.122196 
1 1 1    5   10   52 o   42.419   0.6977   17.889   0.5662   18.440   0.9583   17.594   0.7018   42.910   1.1167   41.927   0.8370 0.9825706 1.395497 
1 1 1    5   10   53 o   30.355   1.0454   9.3070   0.6263   9.6900   0.8316   8.8050   0.9520   31.090   1.3373   29.621   1.6071 1.469879 2.090725 
1 1 1    5   10   54 o   31.061   1.0540   9.6765   0.6545   9.9116   0.9435   9.4584   0.9086   31.424   1.5012   30.699   1.4799 0.7252178 2.108022 
1 1 1    5   10   55 f   11.062   2.1917   1.3035   0.5069   1.4853   0.6569   1.0361   0.7969   11.864   2.8085   10.259   3.3655 1.604528 4.383398 
1 1 1    5   10   56 o   45.591   0.6722   20.759   0.6071   20.324   0.8011   21.345   0.9305   45.039   0.8893   46.143   1.0083 -1.103813 1.344467 
1 1 1    5   10   57 o   30.496   0.7952   9.3304   0.4742   9.3143   0.6093   9.3552   0.7549   30.475   0.9998   30.518   1.2369 -0.4325104E-01 1.590382 
1 1 1    5   10   58 o   62.638   0.5682   39.370   0.7100   40.072   0.9753   38.579   1.0356   63.238   0.7711   62.038   0.8347 1.199928 1.136336 
1 1 1    5   10   59 o   6.2993   1.7942   0.1479   0.3678   0.4236   0.4755  -0.2626   0.5803   7.0616   2.5814   5.5371   2.4926 1.524490 3.588402 
1 1 1    5   10   60 o   5.8871   1.7621   0.0243   0.3638  -0.1401   0.5189   0.1833   0.5102   5.4564   2.4125   6.3177   2.5689 -0.8612809 3.524142 
1 1 1    5   10   61 o   9.1800   1.4834   0.7856   0.2920   0.2955   0.3743   1.5475   0.4667   6.0766   2.2788   12.284   1.8998 -6.206964 2.966843 
1 1 1    5   10   62 o   14.888   0.9381   2.2635   0.2717   2.3111   0.3485   2.1895   0.4341   15.117   1.1526   14.660   1.4805 0.4567032 1.876268 
1 1 1    5   10   63 o   29.497   0.5045   8.7754   0.2957   9.0132   0.3996   8.4874   0.4397   29.950   0.6671   29.044   0.7570 0.9067554 1.008991 
1 1 1    5   10   64 o   27.993   0.5127   7.9930   0.2811   8.4663   0.3689   7.3380   0.4340   29.017   0.6357   26.970   0.8046 2.047224 1.025375 
1 1 1    5   10   65 o   24.912   0.4350   6.2612   0.2162   6.6350   0.3015   5.8659   0.3101   25.686   0.5869   24.138   0.6423 1.547974 0.8700737 
1 1 1    5   10   66 o   4.7589   1.2804   0.1599   0.1745   0.0411   0.2393   0.2947   0.2549   4.0737   1.7173   5.4441   1.8996 -1.370366 2.560758 
1 1 1    5   10   67 o   14.079   0.5729   2.0153   0.1612   1.9531   0.2236   2.0826   0.2327   13.854   0.8070   14.304   0.8135 -0.4500217 1.145829 
1 1 1    5   10   68 o   19.122   0.3844   3.6922   0.1464   3.6798   0.1979   3.7072   0.2174   19.095   0.5183   19.149   0.5677 -0.5351639E-01 0.7687044 
1 1 1    5   10   69 o   11.727   0.5136   1.4218   0.1179   1.4900   0.1541   1.3255   0.1830   12.100   0.6368   11.353   0.8060 0.7467957 1.027220 
1 1 1    5   10   70 o   5.9654   1.0499   0.4135   0.1236   0.4236   0.1612   0.3990   0.1927   6.1122   1.3542   5.8186   1.6049 0.2935977 2.099877 
1 1 1    5   10   71 o   4.4490   1.0504   0.2247   0.1098   0.2240   0.1575   0.2253   0.1531   4.4467   1.4960   4.4512   1.4750 -0.4515648E-02 2.100830 
1 1 1    5   10   72 o   10.471   0.4911   1.1422   0.1022   1.1633   0.1377   1.1164   0.1524   10.603   0.6491   10.338   0.7371 0.2659502 0.9821529 
1 1 1    5   10   73 f   3.5858   0.9612   0.1348   0.0970   0.1870   0.1375   0.0830   0.1370   3.9474   1.3935   3.2242   1.3244 0.7232199 1.922471 
1 1 1    5   10   74 o   4.9440   0.8594   0.3004   0.0852   0.3518   0.1198   0.2477   0.1212   5.4385   1.1381   4.4495   1.2879 0.9890480 1.718708 
1 1 1    5   10   75 o   5.3939   0.7091   0.3321   0.0743   0.3995   0.1067   0.2686   0.1036   6.0333   0.8846   4.7546   1.1085 1.278740 1.418200 
1 1 1    5   10   76 o   2.9805   0.8150   0.0851   0.0691   0.0977   0.1003   0.0737   0.0952   3.0929   1.1744   2.8680   1.1304 0.2248259 1.630045 
1 1 1    5   10   77 o   2.3509   0.7365  -0.0068   0.0673   0.0142   0.1064  -0.0208   0.0868   2.5555   1.1127   2.1463   0.9653 0.4092135 1.473038 
1 1 1    5   10   78 o   4.8516   0.5883   0.2467   0.0547   0.3180   0.0903   0.2053   0.0687   5.4094   0.8345   4.2937   0.8295 1.115772 1.176688 
1 1 1    5   10   79 o   2.4857   0.7129   0.0261   0.0548   0.0920   0.0918  -0.0104   0.0683   3.0034   1.1280   1.9679   0.8720 1.035413 1.425716 
1 1 1    5   10   80 o   2.4798   0.7019   0.0354   0.0499   0.0849   0.0896   0.0132   0.0600   2.9291   1.1109   2.0304   0.8581 0.8987074 1.403759 
1 1 1    5   11    0 o  380.297   1.9907  1446.65   21.410  1446.65   21.410  1446.65   21.410  380.297   2.8152  380.297   2.8152 0.000000 0.000000 
1 1 1    5   11    1 o  312.936   1.7499  978.662   10.933  966.767   14.985  992.201   15.988  310.905   2.4099  314.966   2.5380 -4.060608 3.499840 
1 1 1    5   11    2 o  516.728   2.8485  2671.19   29.438  2668.40   41.579  2673.99   41.684  516.457   4.0254  516.998   4.0314 -0.5410156 5.697032 
1 1 1    5   11    3 o  244.669   1.8618  599.895   8.9614  605.302   11.693  592.200   13.950  246.011   2.3765  243.326   2.8666 2.684998 3.723585 
1 1 1    5   11    4 o  406.626   2.2620  1653.02   18.358  1666.89   26.888  1640.91   25.127  408.220   3.2934  405.033   3.1018 3.187378 4.524099 
1 1 1    5   11    5 o  168.832   1.4197  284.976   4.7921  288.270   6.8898  281.889   6.6697  169.777   2.0291  167.887   1.9864 1.889114 2.839500 
1 1 1    5   11    6 o  343.940   2.0137  1183.14   13.852  1186.36   19.681  1179.99   19.498  344.402   2.8573  343.478   2.8384 0.9246216 4.027485 
1 1 1    5   11    7 o  614.587   3.3473  3778.84   41.142  3756.56   57.825  3801.67   58.550  612.754   4.7184  616.420   4.7492 -3.665833 6.694677 
1 1 1    5   11    8 o  283.900   1.9485  805.689   11.058  819.846   15.929  792.520   15.363  286.306   2.7819  281.495   2.7289 4.811005 3.896901 
1 1 1    5   11    9 o  578.879   3.1653  3350.08   36.625  3289.33   50.769  3416.02   52.889  573.412   4.4269  584.345   4.5255 -10.93280 6.330644 
1 1 1    5   11   10 o   46.342   2.7876   21.663   2.5616   23.602   3.5128   19.462   3.7436   48.575   3.6158   44.108   4.2437 4.467720 5.575210 
1 1 1    5   11   11 o  746.345   4.1362  5571.21   61.606  5535.74   84.257  5611.97   90.306  743.807   5.6639  748.882   6.0294 -5.075073 8.272449 
1 1 1    5   11   12 o  386.578   2.2674  1494.44   17.506  1499.44   25.459  1489.95   24.110  387.190   3.2877  385.967   3.1234 1.223114 4.534815 
1 1 1    5   11   13 o  393.892   2.3779  1547.89   18.553  1579.44   28.400  1524.41   24.504  397.379   3.5734  390.405   3.1383 6.974243 4.755818 
1 1 1    5   11   14 o  403.532   2.1752  1628.60   17.555  1636.19   24.893  1621.10   24.762  404.467   3.0772  402.598   3.0752 1.869080 4.350427 
1 1 1    5   11   15 o  389.781   2.0621  1519.85   16.070  1502.75   22.937  1536.35   22.522  387.625   2.9586  391.937   2.8732 -4.311249 4.124153 
1 1 1    5   11   16 o  531.983   2.8519  2831.53   30.324  2852.64   42.229  2809.07   43.571  534.033   3.9538  529.934   4.1110 4.098816 5.703747 
1 1 1    5   11   17 o  699.333   3.6179  4890.73   50.354  4871.83   67.867  4913.88   75.105  697.846   4.8626  700.821   5.3584 -2.974609 7.235809 
1 1 1    5   11   18 o  498.445   2.5043  2484.93   24.964  2473.81   35.132  2496.28   35.479  497.319   3.5321  499.571   3.5510 -2.252350 5.008528 
1 1 1    5   11   19 o  101.517   2.2201  103.086   4.5064  102.600   6.4344  103.553   6.3134  101.282   3.1765  101.752   3.1024 -0.4697495 4.440136 
1 1 1    5   11   20 o  367.229   2.0401  1348.96   14.971  1345.10   21.608  1352.52   20.762  366.722   2.9461  367.736   2.8229 -1.013702 4.080221 
1 1 1    5   11   21 o  597.004   3.0954  3567.85   36.853  3537.02   54.086  3594.57   50.351  594.584   4.5482  599.424   4.1999 -4.839050 6.190776 
1 1 1    5   11   22 o  146.646   1.4507  215.646   4.2358  208.318   6.2325  221.937   5.7743  144.324   2.1592  148.969   1.9381 -4.644943 2.901446 
1 1 1    5   11   23 o  294.360   1.6064  866.197   9.4541  881.338   13.585  851.976   13.165  296.853   2.2881  291.867   2.2554 4.986053 3.212829 
1 1 1    5   11   24 o  290.750   1.6563  845.487   9.6313  843.477   13.643  847.484   13.598  290.405   2.3490  291.094   2.3357 -0.6892700 3.312628 
1 1 1    5   11   25 o  112.675   1.5694  126.204   3.4829  131.300   5.4672  122.723   4.5183  114.577   2.3858  110.774   2.0394 3.802940 3.138709 
1 1 1    5   11   26 o  420.172   2.1288  1765.77   17.888  1779.01   25.481  1752.91   25.118  421.724   3.0211  418.620   3.0001 3.103699 4.257664 
1 1 1    5   11   27 o  170.419   1.2068  290.450   4.1128  290.164   5.7644  290.746   5.8696  170.334   1.6921  170.504   1.7213 -0.1704102 2.413693 
1 1 1    5   11   28 o  230.369   1.7690  530.359   8.1453  543.824   11.773  517.995   11.281  233.171   2.5245  227.567   2.4786 5.603516 3.537913 
1 1 1    5   11   29 o  121.330   1.1771  147.191   2.8546  146.220   3.9629  148.238   4.1154  120.914   1.6387  121.745   1.6902 -0.8311310 2.354178 
1 1 1    5   11   30 o  258.326   1.5486  666.029   7.9488  679.920   12.000  655.170   10.610  260.717   2.3014  255.935   2.0728 4.782639 3.097255 
1 1 1    5   11   31 o  249.450   1.5068  622.728   7.4864  619.053   11.087  625.808   10.150  248.770   2.2283  250.130   2.0289 -1.360168 3.013603 
1 1 1    5   11   32 o  168.176   1.1135  283.049   3.7430  292.105   5.2681  273.817   5.3191  170.895   1.5413  165.458   1.6074 5.437607 2.226971 
1 1 1    5   11   33 f  287.561   1.6459  826.122   9.4536  850.190   13.792  804.792   12.984  291.504   2.3656  283.619   2.2889 7.884766 3.291704 
1 1 1    5   11   34 o  145.731   1.2421  211.794   3.4731  210.165   4.3297  214.734   5.8164  144.954   1.4935  146.508   1.9850 -1.554230 2.484106 
1 1 1    5   11   35 f  154.028   1.0215  237.307   3.1467  238.044   4.4476  236.570   4.4527  154.268   1.4415  153.789   1.4477 0.4784088 2.042957 
1 1 1    5   11   36 o  195.745   1.1386  383.099   4.4561  390.972   6.4042  375.711   6.2043  197.693   1.6197  193.797   1.6007 3.895935 2.277235 
1 1 1    5   11   37 o  122.898   0.9282  150.944   2.2799  154.573   3.2998  147.630   3.1538  124.310   1.3273  121.486   1.2980 2.823364 1.856458 
1 1 1    5   11   38 o  105.264   0.8683  110.819   1.8280  109.382   2.5653  112.302   2.6054  104.571   1.2266  105.957   1.2295 -1.386345 1.736688 
1 1 1    5   11   39 o  113.509   0.8543  128.780   1.9385  132.420   2.7936  125.400   2.6921  115.054   1.2140  111.963   1.2022 3.091042 1.708579 
1 1 1    5   11   40 o   55.000   0.9362   30.415   1.0233   28.668   1.5087   31.903   1.3925   53.528   1.4093   56.471   1.2330 -2.942547 1.872486 
1 1 1    5   11   41 o   52.738   0.8153   27.819   0.8598   28.036   1.2314   27.613   1.2010   52.938   1.1631   52.538   1.1430 0.4000282 1.630686 
1 1 1    5   11   42 o   73.386   0.6818   53.872   1.0007   53.953   1.4092   53.791   1.4211   73.441   0.9594   73.330   0.9690 0.1105194 1.363609 
1 1 1    5   11   43 o   35.199   0.8107   12.386   0.5703   11.798   0.7952   13.008   0.8185   34.339   1.1578   36.058   1.1350 -1.718380 1.621349 
1 1 1    5   11   44 o   48.559   0.6195   23.726   0.5846   24.194   0.7472   22.989   0.9385   49.181   0.7596   47.937   0.9789 1.243984 1.239050 
1 1 1    5   11   45 o  127.640   0.8314  163.054   2.1219  164.451   2.9774  161.612   3.0246  128.196   1.1613  127.083   1.1900 1.113319 1.662748 
1 1 1    5   11   46 o   63.906   0.7641   40.882   0.9755   41.197   1.3508   40.538   1.4103   64.165   1.0526   63.647   1.1079 0.5180168 1.528170 
1 1 1    5   11   47 o   24.000   1.2234   5.8254   0.5776   6.1129   0.7626   5.4387   0.8845   24.706   1.5434   23.294   1.8985 1.411261 2.446708 
1 1 1    5   11   48 o   60.937   0.6178   37.208   0.7517   38.416   1.0451   35.913   1.0820   61.965   0.8433   59.910   0.9030 2.054680 1.235570 
1 1 1    5   11   49 o  102.364   0.6879  104.880   1.4076  105.260   1.9595  104.476   2.0232  102.557   0.9553  102.171   0.9901 0.3857651 1.375844 
1 1 1    5   11   50 o   65.385   0.5345   42.604   0.6970   45.016   1.0337   40.593   0.9439   67.074   0.7705   63.696   0.7409 3.378609 1.068970 
1 1 1    5   11   51 o   35.691   0.7652   12.255   0.4626   13.704   0.9816   11.841   0.5244   36.982   1.3271   34.400   0.7623 2.582264 1.530397 
1 1 1    5   11   52 o   66.544   0.7191   44.388   0.9553   45.286   1.3205   43.402   1.3838   67.254   0.9817   65.834   1.0510 1.420029 1.438150 
1 1 1    5   11   53 o   32.227   0.9945   10.474   0.6325   10.791   0.8366   10.052   0.9663   32.807   1.2750   31.647   1.5267 1.160683 1.989071 
1 1 1    5   11   54 o   64.965   0.6677   42.232   0.8642   41.830   1.1696   42.715   1.2826   64.629   0.9049   65.301   0.9821 -0.6722031 1.335409 
1 1 1    5   11   55 f   18.662   1.3709   3.5531   0.5026   3.7747   0.6647   3.2574   0.7680   19.366   1.7162   17.958   2.1383 1.407967 2.741877 
1 1 1    5   11   56 o   38.649   0.7098   15.003   0.5431   15.150   0.7206   14.810   0.8263   38.876   0.9268   38.422   1.0753 0.4539528 1.419559 
1 1 1    5   11   57 o   91.273   0.6610   83.530   1.2053   83.384   1.6672   83.690   1.7447   91.195   0.9141   91.351   0.9549 -0.1559753 1.321905 
1 1 1    5   11   58 o   15.740   1.2479   2.4960   0.3858   2.4411   0.4980   2.5783   0.6100   15.542   1.6020   15.938   1.9137 -0.3952293 2.495737 
1 1 1    5   11   59 o   26.149   0.7361   6.9439   0.3768   7.2431   0.4914   6.5171   0.5869   26.856   0.9148   25.443   1.1534 1.413198 1.472160 
1 1 1    5   11   60 o   19.466   0.9449   3.8330   0.3677   3.8126   0.5279   3.8523   0.5124   19.412   1.3596   19.520   1.3125 -0.1085930 1.889816 
1 1 1    5   11   61 o   13.816   1.1187   1.9817   0.3029   2.1967   0.4056   1.7106   0.4554   14.711   1.3784   12.921   1.7624 1.790162 2.237434 
1 1 1    5   11   62 o   33.294   0.4804   11.178   0.3140   11.371   0.4089   10.899   0.4902   33.662   0.6073   32.926   0.7444 0.7361412 0.9607019 
1 1 1    5   11   63 o   5.9415   1.5988   0.2397   0.2587   0.1160   0.3239   0.4577   0.4300   4.9945   2.0416   6.8884   2.4611 -1.893930 3.197682 
1 1 1    5   11   64 o   22.026   0.5834   5.0214   0.2460   5.3774   0.3128   4.4447   0.3981   23.111   0.6767   20.942   0.9506 2.168283 1.166844 
1 1 1    5   11   65 o   13.018   0.7828   1.7399   0.2013   1.7799   0.2666   1.6867   0.3070   13.218   1.0085   12.819   1.1976 0.3989487 1.565661 
1 1 1    5   11   66 o   15.797   0.5645   2.5286   0.1782   2.6699   0.2570   2.3976   0.2474   16.224   0.7920   15.371   0.8047 0.8529520 1.129071 
1 1 1    5   11   67 o   7.5304   1.1465   0.6246   0.1677   0.7771   0.2501   0.5000   0.2260   8.4027   1.5464   6.6581   1.6930 1.744606 2.292969 
1 1 1    5   11   68 o   14.586   0.5505   2.1829   0.1598   2.2422   0.2171   2.1128   0.2359   14.822   0.7324   14.350   0.8221 0.4720297 1.101027 
1 1 1    5   11   69 o   18.995   0.3870   3.7660   0.1403   4.0746   0.1784   3.2669   0.2269   20.090   0.4441   17.901   0.6338 2.189022 0.7739171 
1 1 1    5   11   70 o   6.3090   1.2264   0.4068   0.1440   0.3101   0.1658   0.7035   0.2905   5.1514   1.5117   7.4665   1.9315 -2.315125 2.452701 
1 1 1    5   11   71 o   7.2043   0.8111   0.6005   0.1076   0.7226   0.1424   0.4380   0.1643   8.2860   0.8595   6.1227   1.3757 2.163315 1.622119 
1 1 1    5   11   72 o   9.8286   0.6500   1.0982   0.1184   0.8467   0.1925   1.2511   0.1501   8.7126   1.1045   10.945   0.6857 -2.231905 1.300002 
1 1 1    5   11   73 o   2.9962   0.8996   0.0549   0.0940   0.0589   0.1303   0.0506   0.1356   3.0017   1.2663   2.9906   1.2780 0.1110864E-01 1.799139 
1 1 1    5   11   74 o   3.1203   0.8877   0.0866   0.0849   0.1061   0.1228   0.0688   0.1175   3.2607   1.2842   2.9799   1.2259 0.2807059 1.775408 
1 1 1    5   11   75 o   3.0317   0.8231   0.0752   0.0749   0.1534   0.1076   0.0019   0.1042   3.5982   1.2365   2.4652   1.0866 1.132918 1.646125 
1 1 1    5   11   76 o   8.9696   0.4646   0.8745   0.0726   0.7882   0.1385   0.9072   0.0853   8.5345   0.8112   9.4048   0.4533 -0.8703184 0.9292835 
1 1 1    5   11   77 o   3.9759   0.7783   0.1883   0.0640   0.1844   0.0902   0.1923   0.0908   3.9336   1.1027   4.0183   1.0987 -0.8470035E-01 1.556631 
1 1 1    5   11   78 o   2.8557   0.8234   0.0462   0.0701   0.1234   0.1261   0.0118   0.0843   3.3962   1.3094   2.3152   0.9988 1.080990 1.646855 
1 1 1    5   11   79 o   2.3711   0.7469  -0.0181   0.0685   0.0336   0.1160  -0.0459   0.0849   2.7506   1.1788   1.9916   0.9175 0.7589667 1.493798 
1 1 1    5   11   80 o   2.4633   0.7088   0.0329   0.0586  -0.0353   0.0930   0.0777   0.0754   2.1459   0.9776   2.7807   1.0266 -0.6347561 1.417627 
1 1 1    5   12    0 o  484.234   2.4566  2345.49   33.642  2345.49   33.642  2345.49   33.642  484.234   3.4741  484.234   3.4741 0.000000 0.000000 
1 1 1    5   12    1 o  190.833   1.4473  364.173   5.5234  360.887   7.7665  367.536   7.8568  189.962   2.0442  191.704   2.0492 -1.742020 2.894502 
1 1 1    5   12    2 o  138.535   1.6600  191.942   4.5991  194.416   6.5138  189.484   6.4945  139.425   2.3359  137.645   2.3591 1.780075 3.319963 
1 1 1    5   12    3 o  598.709   2.9818  3585.81   35.705  3588.07   50.524  3583.57   50.465  598.896   4.2181  598.521   4.2158 0.3754272 5.963673 
1 1 1    5   12    4 o  236.595   1.4391  558.695   6.8000  580.315   9.9417  539.687   9.3217  240.887   2.0635  232.302   2.0064 8.584808 2.878149 
1 1 1    5   12    5 o  259.641   2.0944  669.889   10.503  657.857   13.178  690.841   17.390  256.471   2.5691  262.811   3.3085 -6.339722 4.188814 
1 1 1    5   12    6 o  533.420   2.6766  2846.13   28.554  2842.88   40.336  2849.39   40.429  533.115   3.7830  533.725   3.7874 -0.6096191 5.353107 
1 1 1    5   12    7 o  590.383   2.9396  3486.61   34.710  3483.31   49.038  3489.91   49.136  590.103   4.1550  590.662   4.1594 -0.5582886 5.879216 
1 1 1    5   12    8 o  690.542   3.5625  4770.39   49.199  4793.50   69.978  4747.80   69.184  692.195   5.0548  688.890   5.0214 3.305115 7.125001 
1 1 1    5   12    9 o  256.263   1.8174  657.131   9.2941  651.378   13.571  662.212   12.754  255.206   2.6589  257.321   2.4783 -2.115585 3.634779 
1 1 1    5   12   10 o  552.482   3.0332  3052.87   33.512  3026.75   46.969  3079.96   47.827  550.075   4.2693  554.888   4.3096 -4.812378 6.066321 
1 1 1    5   12   11 o  419.811   2.3716  1762.73   19.912  1762.57   28.162  1762.90   28.158  419.792   3.3543  419.830   3.3535 -0.3854370E-01 4.743149 
1 1 1    5   12   12 o  109.728   2.1868  120.418   4.7989  119.409   6.7693  121.439   6.8042  109.266   3.0976  110.191   3.0875 -0.9249268 4.373548 
1 1 1    5   12   13 o  331.487   2.2480  1099.07   14.875  1098.09   21.711  1099.94   20.421  331.345   3.2762  331.629   3.0789 -0.2832031 4.495902 
1 1 1    5   12   14 o  147.980   1.5006  219.082   4.4307  217.716   6.4825  220.281   6.0696  147.546   2.1968  148.413   2.0448 -0.8673859 3.001198 
1 1 1    5   12   15 o  777.466   4.1834  6047.47   65.041  6006.30   91.165  6090.15   92.822  774.774   5.8833  780.159   5.9489 -5.384399 8.366789 
1 1 1    5   12   16 o  728.572   4.3442  5299.23   62.038  5249.51   79.952  5374.45   98.348  724.336   5.5190  732.809   6.7104 -8.472778 8.688404 
1 1 1    5   12   17 o  573.745   3.1291  3293.01   35.905  3283.06   50.560  3303.14   50.998  572.872   4.4129  574.619   4.4376 -1.747559 6.258224 
1 1 1    5   12   18 o  583.234   3.0283  3402.62   35.321  3426.37   50.343  3379.58   49.568  585.238   4.3011  581.230   4.2641 4.007446 6.056525 
1 1 1    5   12   19 o  135.498   1.3689  183.519   3.7083  176.740   5.1855  190.615   5.3053  132.938   1.9503  138.058   1.9214 -5.119812 2.737819 
1 1 1    5   12   20 o  341.835   2.1895  1164.08   14.623  1190.54   23.448  1147.25   18.706  344.992   3.3984  338.678   2.7616 6.314117 4.378954 
1 1 1    5   12   21 o  275.929   1.6477  761.623   9.0864  757.372   13.080  765.589   12.632  275.184   2.3766  276.674   2.2828 -1.490356 3.295367 
1 1 1    5   12   22 o  566.513   2.9523  3212.04   33.332  3196.82   49.192  3224.96   45.321  565.260   4.3513  567.765   3.9912 -2.505554 5.904513 
1 1 1    5   12   23 o  453.444   2.2918  2056.70   20.784  2060.32   29.471  2053.11   29.315  453.841   3.2469  453.047   3.2353 0.7938232 4.583623 
1 1 1    5   12   24 o  310.776   1.6689  965.936   10.373  961.614   14.601  970.341   14.739  310.074   2.3544  311.477   2.3660 -1.403625 3.337850 
1 1 1    5   12   25 o  223.070   1.5909  498.195   7.0340  501.574   9.3592  493.808   10.663  223.943   2.0896  222.197   2.3994 1.745361 3.181809 
1 1 1    5   12   26 o  201.987   1.2817  407.970   5.1775  414.455   7.3748  401.667   7.2704  203.570   1.8114  200.404   1.8139 3.165192 2.563485 
1 1 1    5   12   27 o  231.844   1.3533  537.585   6.2748  536.297   8.8249  538.903   8.9237  231.563   1.9055  232.125   1.9222 -0.5616913 2.706603 
1 1 1    5   12   28 o  480.025   2.3984  2304.98   23.021  2330.71   32.937  2280.41   32.191  482.642   3.4121  477.409   3.3714 5.233093 4.796753 
1 1 1    5   12   29 o  111.632   1.2116  124.699   2.7034  126.959   3.7815  122.336   3.8663  112.668   1.6782  110.597   1.7479 2.071091 2.423122 
1 1 1    5   12   30 o  462.138   2.4227  2134.91   22.263  2159.27   33.411  2115.45   29.857  464.490   3.5965  459.787   3.2468 4.702820 4.845305 
1 1 1    5   12   31 o  335.222   1.7234  1124.26   11.554  1129.26   16.371  1119.30   16.309  335.964   2.4365  334.479   2.4380 1.485382 3.446751 
1 1 1    5   12   32 o   66.448   1.3454   44.201   1.7864   45.120   2.4900   43.226   2.5642   67.161   1.8538   65.734   1.9504 1.426300 2.690835 
1 1 1    5   12   33 o   85.439   1.4003   73.061   2.3914   71.739   3.4189   74.327   3.3462   84.681   2.0187   86.196   1.9411 -1.515480 2.800502 
1 1 1    5   12   34 o  193.123   1.2622  372.953   4.8478  371.676   6.5133  374.540   7.2589  192.756   1.6895  193.490   1.8758 -0.7334900 2.524483 
1 1 1    5   12   35 o  157.745   1.0590  248.913   3.3412  249.260   4.7321  248.568   4.7182  157.854   1.4989  157.635   1.4966 0.2191010 2.118089 
1 1 1    5   12   36 o  252.550   1.4163  638.323   7.1489  640.647   9.9348  635.827   10.295  253.030   1.9632  252.070   2.0421 0.9602814 2.832674 
1 1 1    5   12   37 o  178.195   1.0988  317.654   3.9160  320.173   5.5741  315.199   5.5026  178.893   1.5580  177.498   1.5500 1.394592 2.197688 
1 1 1    5   12   38 o   33.806   1.5255   11.422   1.0305   11.964   1.4940   10.929   1.4233   34.571   2.1608   33.042   2.1538 1.528545 3.050916 
1 1 1    5   12   39 o  164.749   1.0126  271.542   3.3362  274.073   4.7537  269.086   4.6834  165.505   1.4361  163.993   1.4279 1.512222 2.025174 
1 1 1    5   12   40 o   40.808   1.1016   16.667   0.8981   15.682   1.2622   17.677   1.2782   39.585   1.5942   42.030   1.5206 -2.444847 2.203124 
1 1 1    5   12   41 o  148.415   0.9353  220.517   2.7721  218.145   4.0215  222.665   3.8265  147.652   1.3618  149.179   1.2825 -1.527161 1.870669 
1 1 1    5   12   42 o   89.063   0.6693   79.350   1.1922   79.364   1.6802   79.336   1.6919   89.071   0.9432   89.055   0.9499 0.1596069E-01 1.338658 
1 1 1    5   12   43 o  154.682   0.8529  239.376   2.6377  237.746   3.6824  241.095   3.7802  154.142   1.1945  155.222   1.2177 -1.079941 1.705730 
1 1 1    5   12   44 o   13.804   1.9524   1.9797   0.5199   1.9797   0.7390   1.9797   0.7317   13.801   2.7750   13.806   2.7472 -0.5212784E-02 3.904887 
1 1 1    5   12   45 o  148.156   0.8060  219.653   2.3881  221.353   3.3861  217.970   3.3686  148.726   1.1384  147.585   1.1412 1.140930 1.611925 
1 1 1    5   12   46 o   31.996   0.6144   10.174   0.3916   9.5002   0.5258   11.012   0.5868   30.815   0.8531   33.176   0.8843 -2.360949 1.228734 
1 1 1    5   12   47 o   89.724   0.5879   80.612   1.0508   81.357   1.4282   79.733   1.5517   90.178   0.7919   89.270   0.8691 0.9083557 1.175757 
1 1 1    5   12   48 o   42.369   0.6629   17.997   0.5607   18.823   0.7822   17.125   0.8041   43.371   0.9018   41.367   0.9719 2.004818 1.325852 
1 1 1    5   12   49 o   63.858   0.5854   40.798   0.7454   40.718   1.0148   40.891   1.0985   63.792   0.7954   63.924   0.8592 -0.1319695 1.170844 
1 1 1    5   12   50 o   44.734   0.5389   20.059   0.4807   21.825   0.6805   18.300   0.6792   46.704   0.7285   42.764   0.7942 3.940083 1.077705 
1 1 1    5   12   51 o   80.581   0.7000   65.121   1.1155   65.766   1.4750   64.259   1.7048   81.055   0.9099   80.106   1.0641 0.9489670 1.400070 
1 1 1    5   12   52 o   25.799   1.2274   6.7859   0.6237   7.6033   0.8487   5.8260   0.9197   27.526   1.5416   24.072   1.9102 3.453739 2.454715 
1 1 1    5   12   53 o   32.920   0.9387   10.865   0.6145   10.823   0.8254   10.917   0.9205   32.855   1.2561   32.986   1.3953 -0.1310234 1.877422 
1 1 1    5   12   54 o   40.312   0.7687   16.259   0.6154   16.036   0.8205   16.546   0.9306   40.002   1.0256   40.622   1.1454 -0.6200027 1.537479 
1 1 1    5   12   55 o   49.516   0.6608   24.558   0.6515   24.409   0.8798   24.738   0.9695   49.355   0.8913   49.676   0.9758 -0.3213005 1.321588 
1 1 1    5   12   56 o   33.887   0.7473   11.575   0.4982   11.830   0.6523   11.217   0.7716   34.348   0.9496   33.425   1.1543 0.9228058 1.494651 
1 1 1    5   12   57 o   66.294   0.5837   44.042   0.7721   43.821   1.0555   44.297   1.1323   66.120   0.7982   66.467   0.8518 -0.3472824 1.167301 
1 1 1    5   12   58 o   26.778   0.7618   7.2582   0.4020   7.5155   0.5306   6.9117   0.6157   27.353   0.9700   26.204   1.1749 1.149246 1.523539 
1 1 1    5   12   59 o   38.733   0.5563   15.096   0.4275   15.387   0.5728   14.729   0.6423   39.166   0.7312   38.300   0.8385 0.8656807 1.112583 
1 1 1    5   12   60 o   16.587   1.0491   2.7930   0.3478   2.9262   0.4999   2.6681   0.4843   16.971   1.4727   16.202   1.4944 0.7694225 2.098122 
1 1 1    5   12   61 o   24.036   0.6622   5.8304   0.3158   5.8912   0.4223   5.7533   0.4757   24.191   0.8728   23.882   0.9960 0.3089256 1.324320 
1 1 1    5   12   62 o   18.671   0.7164   3.5400   0.2644   3.6241   0.3505   3.4290   0.4026   18.947   0.9250   18.395   1.0942 0.5517082 1.432821 
1 1 1    5   12   63 o   21.091   0.8733   4.5224   0.3609   4.6437   0.5738   4.4431   0.4643   21.283   1.3481   20.900   1.1106 0.3821430 1.746637 
1 1 1    5   12   64 o   32.151   0.4421   10.432   0.2812   10.597   0.3729   10.215   0.4282   32.462   0.5743   31.839   0.6724 0.6229019 0.8842886 
1 1 1    5   12   65 o   24.052   0.4457   5.8014   0.2092   5.6943   0.2670   5.9718   0.3369   23.786   0.5613   24.318   0.6926 -0.5320282 0.8914757 
1 1 1    5   12   66 o   4.0883   1.2439  -0.0167   0.1901  -0.1550   0.2638   0.1327   0.2742   3.5374   1.6244   4.6391   1.8842 -1.101669 2.487777 
1 1 1    5   12   67 o   3.7870   1.1707  -0.0392   0.1731  -0.1667   0.2410   0.0964   0.2486   3.2900   1.5271   4.2839   1.7748 -0.9938726 2.341318 
1 1 1    5   12   68 o   11.256   0.7189   1.3258   0.1606   1.5317   0.2304   1.1311   0.2240   12.138   0.9492   10.373   1.0799 1.765072 1.437778 
1 1 1    5   12   69 o   4.2618   1.1654   0.1616   0.1442   0.2302   0.2014   0.0893   0.2066   4.6391   1.6814   3.8845   1.6141 0.7545462 2.330795 
1 1 1    5   12   70 o   16.377   0.4170   2.8182   0.1262   2.9590   0.1541   2.5315   0.2199   17.090   0.4507   15.664   0.7018 1.426441 0.8340705 
1 1 1    5   12   71 o   10.992   0.5663   1.3152   0.1189   1.4748   0.1540   1.0798   0.1870   11.942   0.6447   10.041   0.9313 1.901413 1.132661 
1 1 1    5   12   72 o   3.1630   0.9609   0.0449   0.1106   0.0959   0.1592  -0.0028   0.1538   3.4223   1.4191   2.9037   1.2960 0.5185220 1.921822 
1 1 1    5   12   73 o   9.4492   0.6881   0.9893   0.1195   1.0191   0.2155   0.9760   0.1437   9.3504   1.1523   9.5480   0.7524 -0.1975803 1.376198 
1 1 1    5   12   74 f   3.2050   0.9315   0.0733   0.0997   0.1529   0.1433  -0.0013   0.1387   3.6546   1.3990   2.7554   1.2302 0.8992214 1.862935 
1 1 1    5   12   75 o   3.8712   0.9556   0.1838   0.0936   0.2304   0.1266   0.1276   0.1391   4.2700   1.3358   3.4723   1.3668 0.7976761 1.911201 
1 1 1    5   12   76 o   4.3104   0.9269   0.2154   0.0868   0.1493   0.1094   0.3277   0.1426   3.5624   1.2443   5.0585   1.3741 -1.496102 1.853830 
1 1 1    5   12   77 o   3.8253   0.8374   0.1821   0.0763   0.2399   0.0975   0.0910   0.1225   4.4949   1.0934   3.1556   1.2686 1.339268 1.674793 
1 1 1    5   12   78 o   3.2466   0.7815   0.1194   0.0613   0.1400   0.0852   0.0972   0.0883   3.4588   1.0979   3.0345   1.1124 0.4242496 1.562906 
1 1 1    5   12   79 o   3.2316   0.7005   0.1155   0.0545   0.1797   0.0758   0.0469   0.0784   3.9441   0.9669   2.5191   1.0138 1.424972 1.400988 
1 1 1    5   13    0 o   38.265   3.6029   15.412   3.7908   15.412   3.7908   15.412   3.7908   38.265   5.0952   38.265   5.0952 0.000000 0.000000 
1 1 1    5   13    1 o  269.033   1.5553  723.776   8.3680  718.916   11.742  728.791   11.928  268.115   2.1898  269.950   2.2093 -1.834778 3.110664 
1 1 1    5   13    2 o  435.440   3.6525  1891.74   31.474  1932.16   48.371  1862.06   41.448  439.450   5.5035  431.431   4.8035 8.018707 7.304986 
1 1 1    5   13    3 o  1360.09   6.6119 18525.48  179.852 18574.64  255.169 18476.95  253.536  1361.88   9.3683  1358.30   9.3329 3.578491 13.22373 
1 1 1    5   13    4 o  491.425   2.4879  2415.40   24.452  2425.50   34.746  2405.49   34.416  492.442   3.5279  490.408   3.5089 2.034637 4.975795 
1 1 1    5   13    5 o  346.982   2.2698  1203.56   15.745  1223.88   22.668  1184.62   21.887  349.810   3.2400  344.155   3.1798 5.654999 4.539681 
1 1 1    5   13    6 o  433.995   2.2313  1883.81   19.367  1879.86   27.337  1887.79   27.442  433.538   3.1528  434.451   3.1583 -0.9132996 4.462606 
1 1 1    5   13    7 o  182.906   1.5035  334.569   5.5000  333.900   7.7734  335.240   7.7831  182.723   2.1271  183.089   2.1255 -0.3664551 3.007033 
1 1 1    5   13    8 o  410.843   2.1246  1687.89   17.455  1703.07   24.946  1673.33   24.432  412.652   3.0226  409.034   2.9865 3.617615 4.249172 
1 1 1    5   13    9 o  672.391   3.5633  4520.42   47.825  4483.82   65.497  4562.22   69.998  669.485   4.8916  675.296   5.1827 -5.811707 7.126619 
1 1 1    5   13   10 o  678.519   3.3519  4604.33   45.475  4552.87   63.486  4658.55   65.171  674.629   4.7052  682.410   4.7750 -7.781006 6.703736 
1 1 1    5   13   11 o  466.976   2.5407  2181.75   23.715  2161.65   34.039  2200.70   33.057  464.884   3.6611  469.068   3.5237 -4.183289 5.081315 
1 1 1    5   13   12 o  263.349   1.6033  693.436   8.4420  699.704   12.103  687.496   11.781  264.507   2.2878  262.190   2.2467 2.317139 3.206501 
1 1 1    5   13   13 o  535.930   3.2032  2873.15   34.275  2875.09   49.975  2871.43   47.097  536.095   4.6610  535.765   4.3953 0.3296509 6.406499 
1 1 1    5   13   14 o  383.658   2.2014  1471.99   16.890  1457.23   23.687  1487.25   24.091  381.703   3.1028  385.614   3.1237 -3.911377 4.402825 
1 1 1    5   13   15 o  533.010   3.1143  2840.45   32.961  2828.52   44.005  2855.71   49.748  531.747   4.1378  534.272   4.6556 -2.525513 6.228687 
1 1 1    5   13   16 o  403.968   2.4210  1631.88   19.555  1650.42   28.037  1614.32   27.289  406.201   3.4512  401.735   3.3964 4.465240 4.842093 
1 1 1    5   13   17 f  147.564   1.5745  217.791   4.6458  218.553   6.5068  216.999   6.6353  147.827   2.2008  147.300   2.2523 0.5267487 3.149043 
1 1 1    5   13   18 o  586.254   3.3687  3436.72   39.476  3499.69   56.990  3378.64   54.733  591.410   4.8181  581.099   4.7094 10.31097 6.737430 
1 1 1    5   13   19 o  383.682   2.1912  1472.45   16.814  1468.54   23.669  1476.44   23.890  383.168   3.0886  384.196   3.1091 -1.028259 4.382490 
1 1 1    5   13   20 o  356.049   2.3784  1268.83   16.912  1283.16   23.380  1253.11   24.494  358.162   3.2640  353.936   3.4602 4.225830 4.756742 
1 1 1    5   13   21 o   73.912   2.2904   54.635   3.3852   54.132   4.7354   55.161   4.8412   73.564   3.2186   74.260   3.2596 -0.6957474 4.580866 
1 1 1    5   13   22 o  910.187   4.8700  8295.34   88.649  8257.17  124.660  8334.39  126.090  908.074   6.8640  912.301   6.9105 -4.227356 9.740095 
1 1 1    5   13   23 o  437.208   2.3228  1911.89   20.308  1929.11   28.971  1895.25   28.476  439.142   3.2986  435.273   3.2710 3.869629 4.645499 
1 1 1    5   13   24 o  549.371   2.7302  3019.57   29.997  3029.21   42.563  3010.06   42.282  550.242   3.8677  548.501   3.8543 1.740479 5.460316 
1 1 1    5   13   25 o  356.262   2.3287  1269.97   16.106  1270.63   20.454  1268.88   26.128  356.403   2.8695  356.120   3.6685 0.2822876 4.657435 
1 1 1    5   13   26 o  270.541   1.4995  731.603   8.1093  746.200   11.693  718.075   11.256  273.139   2.1404  267.943   2.1005 5.195984 2.998918 
1 1 1    5   13   27 o  291.095   1.5697  847.567   9.1384  848.107   12.921  847.027   12.927  291.187   2.2186  291.002   2.2210 0.1853943 3.139323 
1 1 1    5   13   28 o  211.658   1.2762  448.062   5.4020  446.957   7.5947  449.193   7.6853  211.395   1.7963  211.922   1.8132 -0.5278015 2.552384 
1 1 1    5   13   29 o   41.953   2.4537   17.614   2.0587   17.751   2.9299   17.479   2.8932   42.115   3.4785   41.791   3.4615 0.3236008 4.907371 
1 1 1    5   13   30 o   76.985   1.4009   59.287   2.1565   59.254   3.0173   59.321   3.0833   76.964   1.9602   77.007   2.0020 -0.4336548E-01 2.801835 
1 1 1    5   13   31 f  165.299   1.2771  272.935   4.1764  275.943   6.4107  270.717   5.5049  166.085   1.9299  164.512   1.6731 1.572937 2.554193 
1 1 1    5   13   32 o  146.501   1.1012  214.070   3.2216  226.451   4.7148  203.226   4.4123  150.463   1.5668  142.539   1.5477 7.924255 2.202325 
1 1 1    5   13   33 o  124.418   1.0411  154.816   2.5891  154.201   3.5958  155.479   3.7312  124.162   1.4480  124.674   1.4964 -0.5122910 2.082289 
1 1 1    5   13   34 o  194.198   1.2416  377.118   4.8092  374.876   6.5563  379.729   7.0759  193.576   1.6935  194.819   1.8160 -1.242706 2.483105 
1 1 1    5   13   35 f  128.102   1.0128  164.065   2.5887  165.466   3.8013  162.854   3.5351  128.610   1.4778  127.594   1.3853 1.016411 2.025587 
1 1 1    5   13   36 o   95.607   0.9897   91.359   1.8907   89.662   2.6088   93.237   2.7442   94.673   1.3778   96.541   1.4213 -1.867889 1.979451 
1 1 1    5   13   37 o  323.388   1.6290  1046.96   10.535  1055.05   15.030  1039.15   14.772  324.614   2.3150  322.161   2.2926 2.452484 3.258095 
1 1 1    5   13   38 o  154.311   0.9091  238.225   2.8058  238.187   3.9694  238.264   3.9665  154.299   1.2863  154.324   1.2851 -0.2482605E-01 1.818259 
1 1 1    5   13   39 o   75.746   0.7705   57.353   1.1667   58.859   1.6796   55.949   1.6219   76.706   1.0948   74.786   1.0844 1.919830 1.540917 
1 1 1    5   13   40 o  134.028   0.8126  179.714   2.1782  179.061   3.0794  180.369   3.0814  133.784   1.1509  134.272   1.1474 -0.4877930 1.625162 
1 1 1    5   13   41 o   81.345   0.8843   65.753   1.3924   64.443   1.7518   68.002   2.2945   80.258   1.0913   82.433   1.3917 -2.174461 1.768591 
1 1 1    5   13   42 o  112.823   0.7291  127.312   1.6450  130.137   2.3484  124.591   2.3049  114.052   1.0295  111.595   1.0327 2.456825 1.458224 
1 1 1    5   13   43 o  208.598   1.0794  435.598   4.5032  434.680   6.3385  436.534   6.3990  208.376   1.5209  208.819   1.5322 -0.4421997 2.158894 
1 1 1    5   13   44 o   73.233   0.6091   53.637   0.8919   54.259   1.2797   53.049   1.2436   73.645   0.8688   72.820   0.8539 0.8250885 1.218210 
1 1 1    5   13   45 o  137.659   0.7673  189.635   2.1125  190.404   2.9902  188.870   2.9849  137.937   1.0839  137.380   1.0864 0.5569611 1.534612 
1 1 1    5   13   46 o   87.690   0.5783   76.913   1.0141   78.022   1.4487   75.847   1.4202   88.310   0.8202   87.070   0.8155 1.239456 1.156662 
1 1 1    5   13   47 o   71.358   0.5296   50.942   0.7559   51.194   1.0688   50.691   1.0691   71.534   0.7471   71.182   0.7510 0.3523254 1.059259 
1 1 1    5   13   48 o   26.844   0.5938   7.2014   0.3181   7.0811   0.4335   7.3416   0.4681   26.602   0.8148   27.086   0.8640 -0.4839020 1.187643 
1 1 1    5   13   49 o  103.052   0.6078  106.240   1.2469  105.850   1.6834  106.714   1.8560  102.847   0.8184  103.258   0.8987 -0.4111404 1.215508 
1 1 1    5   13   50 o   56.323   0.5299   31.745   0.5958   31.765   0.8179   31.723   0.8695   56.343   0.7258   56.304   0.7722 0.3911209E-01 1.059747 
1 1 1    5   13   51 f   31.847   1.0543   10.135   0.6690   9.7483   0.9015   10.608   0.9982   31.176   1.4458   32.517   1.5349 -1.340267 2.108637 
1 1 1    5   13   52 f   94.411   0.7407   89.316   1.3983   90.184   1.9608   88.417   1.9945   94.881   1.0333   93.942   1.0616 0.9384308 1.481422 
1 1 1    5   13   53 o   43.975   0.7604   19.432   0.6654   19.948   0.9040   18.822   0.9830   44.619   1.0131   43.331   1.1343 1.287888 1.520818 
1 1 1    5   13   54 o   17.572   1.4784   3.0553   0.5141   2.6219   0.6730   3.6626   0.7966   16.107   2.0893   19.037   2.0924 -2.930046 2.956884 
1 1 1    5   13   55 o   23.387   1.0683   5.5744   0.4923   6.0268   0.6602   5.0078   0.7389   24.485   1.3483   22.289   1.6576 2.195601 2.136663 
1 1 1    5   13   56 o   13.917   1.6030   1.9546   0.4322   1.6551   0.5666   2.3717   0.6686   12.556   2.3434   15.278   2.1880 -2.722137 3.206100 
1 1 1    5   13   57 o   16.148   1.2450   2.6728   0.3944   2.8146   0.5185   2.4783   0.6075   16.687   1.5535   15.610   1.9459 1.076092 2.489967 
1 1 1    5   13   58 o   33.879   0.6361   11.522   0.4291   11.464   0.5798   11.592   0.6382   33.791   0.8579   33.967   0.9394 -0.1752434 1.272174 
1 1 1    5   13   59 o   30.034   0.6435   9.0196   0.3826   8.7282   0.5026   9.4211   0.5899   29.470   0.8527   30.597   0.9640 -1.126558 1.287017 
1 1 1    5   13   60 o   17.985   1.0519   3.2379   0.3742   3.6741   0.5842   2.9343   0.4874   18.983   1.5387   16.986   1.4346 1.997139 2.103789 
1 1 1    5   13   61 o   29.047   0.5625   8.5129   0.3240   8.6688   0.4335   8.3156   0.4878   29.362   0.7382   28.732   0.8488 0.6296749 1.124901 
1 1 1    5   13   62 o   19.071   0.7113   3.6941   0.2680   3.7473   0.3543   3.6229   0.4099   19.252   0.9201   18.890   1.0851 0.3623772 1.422662 
1 1 1    5   13   63 o   8.6388   1.5360   0.7861   0.2475   0.7188   0.2942   0.9493   0.4579   8.1170   1.8522   9.1606   2.4507 -1.043594 3.071905 
1 1 1    5   13   64 o   20.646   0.5517   4.3691   0.2224   4.6133   0.2899   4.0200   0.3466   21.385   0.6777   19.907   0.8707 1.478516 1.103330 
1 1 1    5   13   65 f   25.295   0.4637   6.5164   0.2324   6.9584   0.3150   5.9886   0.3442   26.265   0.5996   24.326   0.7076 1.939827 0.9274728 
1 1 1    5   13   66 o   3.9318   1.2325  -0.0368   0.1905  -0.0156   0.2477  -0.0676   0.2981   3.8436   1.6853   4.0199   1.7989 -0.1762822 2.465049 
1 1 1    5   13   67 o   14.621   0.5972   2.2698   0.1681   2.5765   0.2209   1.8469   0.2593   15.900   0.6945   13.343   0.9718 2.557618 1.194419 
1 1 1    5   13   68 o   8.9876   1.0276   0.9025   0.1748   1.2077   0.2557   0.6349   0.2395   10.614   1.2046   7.3614   1.6652 3.252424 2.055216 
1 1 1    5   13   69 o   4.6345   1.2439   0.2252   0.1610   0.2739   0.2088   0.1540   0.2527   4.8872   1.7181   4.3817   1.7991 0.5055580 2.487709 
1 1 1    5   13   70 o   4.1124   1.2392   0.1001   0.1767   0.1783   0.2765   0.0461   0.2298   4.4845   1.8656   3.7402   1.6316 0.7442439 2.478482 
1 1 1    5   13   71 o   3.9487   1.1710   0.1269   0.1610   0.0128   0.2425   0.2168   0.2153   3.5708   1.6092   4.3266   1.7015 -0.7558138 2.341928 
1 1 1    5   13   72 o   4.4098   1.1389   0.2579   0.1314   0.3171   0.1951   0.2089   0.1776   4.7488   1.6617   4.0708   1.5579 0.6779227 2.277819 
1 1 1    5   13   73 o   4.3164   1.0614   0.2377   0.1194   0.1273   0.1709   0.3427   0.1668   3.5869   1.4775   5.0459   1.5243 -1.458964 2.122859 
1 1 1    5   13   74 o   3.3726   0.9651   0.1007   0.1009   0.1628   0.1556   0.0555   0.1326   3.7481   1.4523   2.9971   1.2715 0.7510526 1.930260 
1 1 1    5   13   75 o   2.5754   0.8137  -0.0080   0.0857  -0.0447   0.1356   0.0164   0.1106   2.5450   1.1670   2.6058   1.1344 -0.6076908E-01 1.627469 
1 1 1    5   13   76 o   3.0970   0.8191   0.0995   0.0676   0.1040   0.1057   0.0964   0.0880   3.1687   1.2048   3.0252   1.1100 0.1435399 1.638241 
1 1 1    5   13   77 f   3.6395   0.7258   0.1590   0.0572   0.1080   0.0879   0.1963   0.0753   3.1347   1.1137   4.1443   0.9311 -1.009673 1.451659 
1 1 1    5   13   78 o   2.8153   0.7238   0.0800   0.0524   0.0953   0.0799   0.0685   0.0695   2.9798   1.0611   2.6508   0.9845 0.3289671 1.447500 
1 1 1    5   13   79 o   4.7334   0.4893   0.2498   0.0427   0.1973   0.0669   0.2860   0.0555   4.2093   0.8238   5.2574   0.5282 -1.048035 0.9785852 
1 1 1    5   14    0 o  620.060   3.0881  3845.91   54.153  3845.91   54.153  3845.91   54.153  620.060   4.3672  620.060   4.3672 0.000000 0.000000 
1 1 1    5   14    1 o  911.842   4.4623  8319.89   81.379  8319.52  115.086  8320.26  115.088  911.822   6.3108  911.862   6.3106 -0.4071045E-01 8.924629 
1 1 1    5   14    2 o  425.481   2.6888  1810.65   22.879  1800.07   32.166  1821.48   32.549  424.224   3.7912  426.737   3.8137 -2.513977 5.377518 
1 1 1    5   14    3 o  471.948   2.4002  2227.76   22.656  2225.18   31.999  2230.35   32.081  471.674   3.3920  472.222   3.3969 -0.5482483 4.800478 
1 1 1    5   14    4 o  705.774   3.5641  4984.37   50.293  4930.93   71.821  5035.79   70.448  702.057   5.1150  709.492   4.9647 -7.434814 7.128242 
1 1 1    5   14    5 o  650.163   3.9387  4229.23   51.216  4222.36   72.273  4236.16   72.588  649.633   5.5626  650.693   5.5777 -1.059998 7.877415 
1 1 1    5   14    6 o  419.898   2.5757  1763.98   21.604  1772.70   29.852  1754.39   31.304  420.991   3.5454  418.806   3.7373 2.185089 5.151443 
1 1 1    5   14    7 o  446.912   2.2892  1996.97   20.455  1970.86   28.518  2024.63   29.357  443.906   3.2121  449.919   3.2625 -6.013214 4.578391 
1 1 1    5   14    8 o  644.127   3.1932  4150.42   41.136  4155.80   58.288  4145.07   58.062  644.543   4.5217  643.710   4.5099 0.8322144 6.386317 
1 1 1    5   14    9 o  492.060   2.4881  2421.24   24.482  2395.88   34.237  2447.78   35.022  489.424   3.4977  494.696   3.5397 -5.271729 4.976297 
1 1 1    5   14   10 o  310.561   2.0289  965.196   12.589  950.231   18.128  979.136   17.497  308.234   2.9407  312.889   2.7960 -4.655212 4.057719 
1 1 1    5   14   11 o  222.770   1.6534  496.096   7.3091  498.102   11.058  494.539   9.7402  223.169   2.4775  222.372   2.1901 0.7969055 3.306725 
1 1 1    5   14   12 o  358.257   2.2051  1283.93   15.715  1285.66   21.161  1281.82   23.464  358.529   2.9511  357.986   3.2773 0.5429077 4.410172 
1 1 1    5   14   13 o  440.155   2.2523  1937.77   19.827  1940.04   28.106  1935.53   27.973  440.411   3.1909  439.898   3.1795 0.5129089 4.504541 
1 1 1    5   14   14 o  130.593   1.3639  170.536   3.5621  168.129   5.0046  173.008   5.0712  129.659   1.9299  131.527   1.9278 -1.867767 2.727825 
1 1 1    5   14   15 o  312.131   1.7486  974.413   10.906  974.595   15.104  974.214   15.764  312.163   2.4192  312.100   2.5255 0.6314087E-01 3.497264 
1 1 1    5   14   16 o  232.435   1.4237  540.206   6.6173  546.447   9.4576  534.221   9.2620  233.750   2.0230  231.120   2.0037 2.629593 2.847364 
1 1 1    5   14   17 o  401.425   2.5178  1616.11   19.957  1585.14   30.617  1638.99   26.317  398.061   3.8458  404.788   3.2507 -6.727264 5.035544 
1 1 1    5   14   18 o  388.635   2.2277  1510.45   17.312  1524.80   24.799  1496.82   24.177  390.434   3.1759  386.837   3.1250 3.596924 4.455493 
1 1 1    5   14   19 o  439.007   2.4636  1927.81   21.629  1936.42   30.803  1919.44   30.378  439.973   3.5006  438.041   3.4675 1.931946 4.927230 
1 1 1    5   14   20 o  284.665   1.8171  810.597   10.339  813.573   14.393  807.424   14.862  285.206   2.5232  284.124   2.6154 1.081757 3.634129 
1 1 1    5   14   21 o  206.345   2.7448  426.864   10.117  424.015   19.255  427.951   11.890  205.847   4.6771  206.844   2.8741 -0.9964142 5.489613 
1 1 1    5   14   22 o  322.392   1.9135  1039.29   12.335  1052.40   17.698  1026.92   17.200  324.366   2.7281  320.417   2.6841 3.949829 3.827092 
1 1 1    5   14   23 o  457.778   2.5381  2096.45   23.236  2111.01   33.089  2082.28   32.637  459.345   3.6018  456.211   3.5770 3.134338 5.076196 
1 1 1    5   14   24 o  105.360   2.2695  111.254   4.4561  110.510   7.8819  111.604   5.4024  105.092   3.7500  105.628   2.5573 -0.5354843 4.538954 
1 1 1    5   14   25 o  230.359   1.7377  533.060   7.7909  540.859   9.9716  520.839   12.482  232.538   2.1441  228.179   2.7352 4.359756 3.475413 
1 1 1    5   14   26 o  253.111   1.7589  640.845   8.9037  644.110   12.634  637.623   12.550  253.752   2.4894  252.471   2.4855 1.280853 3.517772 
1 1 1    5   14   27 o  214.470   1.7544  459.937   7.4730  458.370   9.9875  461.930   11.264  214.060   2.3329  214.880   2.6210 -0.8202057 3.508863 
1 1 1    5   14   28 o  259.058   1.6990  670.911   8.7693  676.956   13.008  665.875   11.872  260.122   2.5004  257.994   2.3009 2.128296 3.398004 
1 1 1    5   14   29 o  258.677   1.4828  669.227   7.6412  667.382   10.351  671.435   11.327  258.290   2.0038  259.064   2.1861 -0.7740173 2.965563 
1 1 1    5   14   30 o  268.397   1.5681  720.654   8.4169  728.222   11.975  713.264   11.833  269.789   2.2193  267.004   2.2159 2.784943 3.136155 
1 1 1    5   14   31 o   93.626   1.2214   87.973   2.2790   92.279   3.1452   83.212   3.3069   96.048   1.6373   91.204   1.8129 4.843781 2.442857 
1 1 1    5   14   32 o  165.240   1.1902  273.094   3.9324  275.129   5.6339  271.161   5.4913  165.839   1.6986  164.640   1.6677 1.199249 2.380421 
1 1 1    5   14   33 o   66.887   1.4329   44.575   1.9076   42.933   2.5561   46.640   2.8661   65.504   1.9511   68.270   2.0991 -2.766296 2.865814 
1 1 1    5   14   34 o  175.079   1.0369  306.622   3.6307  309.882   5.1548  303.411   5.1147  176.003   1.4644  174.155   1.4684 1.847473 2.073837 
1 1 1    5   14   35 o   51.103   1.3000   26.122   1.3282   25.095   1.8598   27.191   1.8974   50.078   1.8569   52.128   1.8199 -2.049900 2.600059 
1 1 1    5   14   36 o   21.089   2.4765   4.5345   1.0193   4.1812   1.4398   4.8894   1.4432   20.094   3.7225   22.084   3.2674 -1.989887 4.953085 
1 1 1    5   14   37 o  137.948   0.8768  190.273   2.4180  187.231   3.3582  193.549   3.4844  136.804   1.2274  139.092   1.2525 -2.287689 1.753659 
1 1 1    5   14   38 o   61.036   0.8720   37.270   1.0644   37.680   1.5093   36.865   1.5013   61.370   1.2297   60.702   1.2366 0.6677551 1.743937 
1 1 1    5   14   39 o  132.573   0.8200  175.831   2.1742  174.626   3.0665  177.050   3.0831  132.117   1.1605  133.030   1.1588 -0.9137268 1.640001 
1 1 1    5   14   40 o   16.755   2.3189   2.9270   0.7487   2.7239   1.0807   3.1145   1.0382   16.157   3.4461   17.352   3.1037 -1.194820 4.637721 
1 1 1    5   14   41 o  103.142   0.7098  106.427   1.4642  105.021   2.0660  107.847   2.0755  102.457   1.0082  103.827   0.9995 -1.369827 1.419680 
1 1 1    5   14   42 o   30.087   1.1175   9.0453   0.6712   9.3369   0.9852   8.7927   0.9169   30.538   1.6130   29.636   1.5470 0.9018574 2.234976 
1 1 1    5   14   43 o   23.741   1.2969   5.6247   0.6139   6.2824   0.8969   5.0448   0.8422   25.043   1.7907   22.439   1.8765 2.603889 2.593850 
1 1 1    5   14   44 o   20.236   1.3805   4.1025   0.5583   4.1504   0.8065   4.0583   0.7737   20.348   1.9816   20.123   1.9225 0.2256393 2.760989 
1 1 1    5   14   45 o   36.545   0.7642   13.405   0.5566   12.786   0.8098   13.960   0.7663   35.741   1.1329   37.349   1.0259 -1.607849 1.528360 
1 1 1    5   14   46 o   14.630   1.6328   2.1637   0.4657   2.4809   0.6892   1.8972   0.6318   15.722   2.1919   13.538   2.4208 2.183657 3.265667 
1 1 1    5   14   47 o  145.712   0.7789  212.383   2.2682  208.373   3.1379  216.770   3.2825  144.275   1.0875  147.149   1.1154 -2.874161 1.557759 
1 1 1    5   14   48 o   45.532   0.5460   20.795   0.4948   21.315   0.6728   20.181   0.7304   46.156   0.7288   44.907   0.8132 1.248436 1.091999 
1 1 1    5   14   49 o   45.745   0.4374   20.904   0.3992   21.374   0.5877   20.501   0.5441   46.221   0.6357   45.269   0.6009 0.9524078 0.8747764 
1 1 1    5   14   50 o   67.747   0.4489   45.869   0.6079   47.458   0.8790   44.411   0.8415   68.871   0.6382   66.624   0.6316 2.247200 0.8978356 
1 1 1    5   14   51 o   25.199   0.3617   6.4164   0.1804   7.0126   0.2462   5.7247   0.2651   26.477   0.4649   23.920   0.5542 2.556334 0.7233343 
1 1 1    5   14   52 o   44.149   0.8646   19.825   0.7441   20.963   0.9674   18.176   1.1646   45.738   1.0575   42.560   1.3682 3.178017 1.729241 
1 1 1    5   14   53 o   32.769   0.9525   10.742   0.6229   9.8572   0.8533   11.751   0.9114   31.329   1.3619   34.210   1.3320 -2.880442 1.905028 
1 1 1    5   14   54 o   30.438   0.9579   9.3138   0.5814   9.3304   0.7927   9.2945   0.8553   30.473   1.3006   30.402   1.4066 0.7088280E-01 1.915762 
1 1 1    5   14   55 f   38.997   0.7555   15.292   0.5877   16.515   0.8297   14.060   0.8325   40.571   1.0226   37.423   1.1123 3.148571 1.510903 
1 1 1    5   14   56 o   17.582   1.3165   3.1272   0.4623   2.9441   0.6348   3.3341   0.6746   17.035   1.8631   18.129   1.8606 -1.093449 2.633040 
1 1 1    5   14   57 o   10.684   1.9024   1.2030   0.4087   0.9352   0.5477   1.5399   0.6141   9.3912   2.7446   11.976   2.6352 -2.585214 3.804857 
1 1 1    5   14   58 o   31.091   0.6978   9.7614   0.4314   10.104   0.5857   9.3556   0.6378   31.700   0.9238   30.481   1.0462 1.219412 1.395660 
1 1 1    5   14   59 o   40.652   0.5713   16.650   0.4624   17.087   0.6302   16.140   0.6806   41.242   0.7641   40.062   0.8494 1.180244 1.142522 
1 1 1    5   14   60 o   8.3607   1.8579   0.7439   0.3544   0.5351   0.5195   0.9256   0.4848   7.5269   2.7035   9.1944   2.5492 -1.667535 3.715827 
1 1 1    5   14   61 o   35.601   0.6014   12.799   0.4210   12.860   0.5484   12.711   0.6570   35.733   0.7674   35.468   0.9261 0.2644119 1.202741 
1 1 1    5   14   62 o   5.6965   1.6123   0.1607   0.2814  -0.0005   0.3685   0.3860   0.4358   4.8279   2.0857   6.5650   2.4593 -1.737037 3.224700 
1 1 1    5   14   63 o   6.4485   1.6272   0.4170   0.2635   0.4570   0.3369   0.3541   0.4229   6.5693   2.1883   6.3276   2.4090 0.2417035 3.254498 
1 1 1    5   14   64 o   5.8406   1.5186   0.3203   0.2319   0.2732   0.3081   0.3818   0.3523   5.5084   2.0670   6.1729   2.2254 -0.6645265 3.037261 
1 1 1    5   14   65 o   16.612   0.8012   2.8672   0.2655   2.8017   0.3867   2.9256   0.3651   16.407   1.1786   16.816   1.0856 -0.4088974 1.602339 
1 1 1    5   14   66 o   5.0103   1.5181   0.0769   0.2792  -0.1041   0.3986   0.2515   0.3914   4.4871   2.0386   5.5335   2.2500 -1.046342 3.036214 
1 1 1    5   14   67 o   6.6750   1.4851   0.4958   0.2518   0.9158   0.3687   0.1285   0.3448   8.5503   2.1551   4.7997   2.0438 3.750636 2.970153 
1 1 1    5   14   68 o   12.802   0.9080   1.7819   0.2319   1.9631   0.3402   1.6248   0.3169   13.420   1.2676   12.183   1.3005 1.237493 1.816075 
1 1 1    5   14   69 o   11.601   0.6732   1.4107   0.1472   1.3789   0.1797   1.4754   0.2565   11.512   0.7804   11.689   1.0971 -0.1764078 1.346377 
1 1 1    5   14   70 o   5.7443   1.0393   0.4167   0.1222   0.4915   0.1609   0.3147   0.1878   6.4920   1.2848   4.9967   1.6339 1.495277 2.078558 
1 1 1    5   14   71 o   4.3331   1.1139   0.2254   0.1182   0.1905   0.1427   0.3017   0.2107   3.9680   1.4179   4.6981   1.7183 -0.7300973 2.227771 
1 1 1    5   14   72 o   3.2610   0.9155   0.1036   0.0888   0.1156   0.1297   0.0930   0.1219   3.3558   1.3202   3.1662   1.2686 0.1896527 1.830952 
1 1 1    5   14   73 o   3.2480   0.8706   0.1116   0.0780   0.0970   0.1147   0.1241   0.1063   3.1568   1.2417   3.3391   1.2207 -0.1822855 1.741213 
1 1 1    5   14   74 o   5.9168   0.5766   0.3797   0.0679   0.3715   0.1001   0.3868   0.0925   5.8332   0.8576   6.0005   0.7710 -0.1673422 1.153244 
1 1 1    5   14   75 o   3.9438   0.7523   0.1810   0.0620   0.2384   0.0910   0.1314   0.0847   4.5201   1.0297   3.3674   1.0970 1.152705 1.504522 
1 1 1    5   14   76 o   2.4425   0.7186   0.0327   0.0582   0.0223   0.0858   0.0415   0.0792   2.4025   1.0211   2.4824   1.0114 -0.7997227E-01 1.437158 
1 1 1    5   14   77 o   2.5425   0.6776   0.0505   0.0509  -0.0056   0.0742   0.1005   0.0700   2.0809   0.9172   3.0041   0.9978 -0.9231882 1.355266 
1 1 1    5   14   78 o   2.4034   0.6606   0.0482   0.0456   0.0431   0.0668   0.0525   0.0623   2.3782   0.9439   2.4286   0.9245 -0.5039573E-01 1.321225 
1 1 1    5   15    0 o  884.155   4.5276  7821.40  113.211  7821.40  113.211  7821.40  113.211  884.155   6.4030  884.155   6.4030 0.000000 0.000000 
1 1 1    5   15    1 o  573.390   2.8677  3288.72   32.886  3282.84   46.428  3294.63   46.587  572.877   4.0522  573.904   4.0588 -1.026978 5.735327 
1 1 1    5   15    2 o  359.152   1.9097  1290.07   13.718  1288.90   19.375  1291.25   19.425  358.989   2.6985  359.316   2.7031 -0.3268127 3.819501 
1 1 1    5   15    3 o  618.106   3.2070  3820.95   39.635  3865.68   56.805  3778.52   55.330  621.628   4.5691  614.584   4.5014 7.043945 6.413980 
1 1 1    5   15    4 f  767.928   3.7812  5900.21   58.073  5908.21   82.304  5892.28   81.952  768.446   5.3552  767.411   5.3395 1.035156 7.562350 
1 1 1    5   15    5 o  360.936   2.6399  1303.81   19.023  1290.21   27.653  1316.04   26.212  359.145   3.8498  362.727   3.6131 -3.582031 5.279711 
1 1 1    5   15    6 o  1143.65   5.5703 13094.99  127.409 13105.60  180.390 13084.43  179.978  1144.11   7.8834  1143.19   7.8718 0.9223633 11.14058 
1 1 1    5   15    7 o  501.231   2.7171  2513.03   27.209  2512.21   37.610  2513.92   39.411  501.149   3.7524  501.313   3.9307 -0.1640625 5.434247 
1 1 1    5   15    8 o  179.395   1.4804  321.903   5.3059  320.809   7.6779  322.902   7.3409  179.103   2.1434  179.687   2.0427 -0.5839386 2.960897 
1 1 1    5   15    9 o  154.377   2.0505  238.225   6.2933  237.091   8.4421  239.644   9.4416  153.965   2.7416  154.789   3.0498 -0.8237762 4.100932 
1 1 1    5   15   10 o  455.229   2.5979  2075.03   23.209  2062.19   36.473  2083.76   30.087  454.031   4.0166  456.427   3.2959 -2.395294 5.195768 
1 1 1    5   15   11 o  526.554   2.6482  2773.42   27.887  2762.13   39.278  2784.90   39.602  525.473   3.7374  527.634   3.7528 -2.160461 5.296322 
1 1 1    5   15   12 o  540.033   2.7072  2917.16   29.237  2935.51   41.673  2899.37   41.030  541.705   3.8465  538.362   3.8106 3.342896 5.414448 
1 1 1    5   15   13 o  293.197   1.9575  860.257   11.473  879.736   16.092  840.119   16.361  296.575   2.7129  289.819   2.8227 6.756897 3.915051 
1 1 1    5   15   14 o  496.322   2.8080  2465.23   27.302  2468.61   35.237  2460.14   43.186  496.769   3.5466  495.875   4.3545 0.8946228 5.616066 
1 1 1    5   15   15 o  240.907   1.6098  580.437   7.7552  580.682   11.064  580.200   10.873  240.956   2.2959  240.857   2.2572 0.9944153E-01 3.219659 
1 1 1    5   15   16 o  373.681   1.9612  1396.24   14.654  1414.19   21.014  1379.26   20.445  376.017   2.7943  371.346   2.7528 4.671143 3.922496 
1 1 1    5   15   17 o  560.966   2.8645  3148.24   32.105  3149.12   46.460  3147.43   44.415  561.035   4.1406  560.896   3.9593 0.1388550 5.728919 
1 1 1    5   15   18 o  770.510   3.7848  5941.68   58.324  5918.28   82.152  5965.46   82.816  768.982   5.3416  772.039   5.3635 -3.056274 7.569669 
1 1 1    5   15   19 o  573.552   2.8533  3290.80   32.726  3318.22   46.760  3264.47   45.817  575.892   4.0598  571.212   4.0105 4.679749 5.706675 
1 1 1    5   15   20 o   90.235   1.6882   81.639   3.0358   84.216   4.1613   78.708   4.4386   91.761   2.2674   88.708   2.5018 3.052917 3.376419 
1 1 1    5   15   21 o  197.033   1.4288  386.547   5.5610  399.049   8.6255  377.654   7.2747  199.745   2.1591  194.320   1.8718 5.424210 2.857567 
1 1 1    5   15   22 o  258.081   2.2391  666.701   11.524  661.417   16.920  671.274   15.739  257.122   3.2902  259.039   3.0380 -1.917511 4.478259 
1 1 1    5   15   23 o   47.876   3.7463   23.006   3.5240   22.649   5.5037   23.254   4.5878   47.554   5.7868   48.197   4.7595 -0.6427994 7.492616 
1 1 1    5   15   24 o  297.812   2.0009  886.760   11.909  900.736   17.217  873.935   16.492  300.059   2.8689  295.565   2.7899 4.494354 4.001735 
1 1 1    5   15   25 o  199.814   1.7159  399.752   6.8270  403.364   9.2548  395.440   10.112  200.808   2.3044  198.819   2.5430 1.988800 3.431742 
1 1 1    5   15   26 o   70.340   2.1568   49.533   3.0311   52.311   4.2988   46.786   4.2747   72.304   2.9727   68.377   3.1259 3.927116 4.313687 
1 1 1    5   15   27 f  202.263   1.5265  408.747   6.1623  401.614   8.4163  416.990   9.0476  200.365   2.1002  204.161   2.2158 -3.795181 3.052984 
1 1 1    5   15   28 o  283.302   1.8584  803.161   10.530  808.667   14.875  797.630   14.908  284.277   2.6162  282.328   2.6401 1.948395 3.716849 
1 1 1    5   15   29 o   21.551   4.3814   4.5085   2.0445   2.8638   2.7193   6.6470   3.1008   17.872   6.2079   25.229   6.1846 -7.356840 8.762874 
1 1 1    5   15   30 o  140.495   1.1541  197.612   3.2394  201.663   4.5064  193.280   4.6598  141.987   1.5869  139.002   1.6762 2.984787 2.308192 
1 1 1    5   15   31 o  239.773   1.4035  575.080   6.7226  578.172   9.7551  572.282   9.2774  240.383   2.0291  239.162   1.9396 1.221619 2.806961 
1 1 1    5   15   32 o  222.345   1.4424  496.207   6.3210  485.596   9.7555  503.885   8.2986  220.277   2.2144  224.413   1.8489 -4.136124 2.884799 
1 1 1    5   15   33 o  118.031   1.1503  138.734   2.5782  137.349   3.1731  141.424   4.4226  117.177   1.3540  118.885   1.8600 -1.708344 2.300628 
1 1 1    5   15   34 o  109.586   0.9075  120.284   1.9858  123.487   2.7553  116.821   2.8646  111.107   1.2399  108.064   1.3254 3.042717 1.814996 
1 1 1    5   15   35 o   70.533   0.9393   49.764   1.3247   51.291   1.8851   48.274   1.8619   71.603   1.3164   69.464   1.3402 2.138763 1.878557 
1 1 1    5   15   36 o  140.829   0.9890  198.108   2.7749  202.033   4.1275  194.871   3.7483  142.096   1.4524  139.561   1.3429 2.535431 1.978076 
1 1 1    5   15   37 o  172.574   0.9798  297.989   3.3818  299.631   4.7905  296.357   4.7746  173.048   1.3842  172.100   1.3871 0.9481049 1.959617 
1 1 1    5   15   38 o   54.911   0.9034   30.162   0.9920   29.628   1.3920   30.714   1.4141   54.416   1.2790   55.405   1.2762 -0.9882431 1.806823 
1 1 1    5   15   39 o   53.053   0.8587   28.162   0.9102   28.171   1.3160   28.153   1.2603   53.061   1.2401   53.045   1.1880 0.1568985E-01 1.717301 
1 1 1    5   15   40 o   87.848   0.7951   77.206   1.3968   76.766   1.9570   77.664   1.9944   87.592   1.1171   88.103   1.1318 -0.5105133 1.590287 
1 1 1    5   15   41 o   67.919   0.6928   46.158   0.9409   45.722   1.3397   46.582   1.3216   67.602   0.9909   68.236   0.9684 -0.6334457 1.385528 
1 1 1    5   15   42 o   75.279   0.6565   56.687   0.9882   57.195   1.4123   56.200   1.3832   75.609   0.9339   74.949   0.9228 0.6598740 1.312900 
1 1 1    5   15   43 o   63.277   0.6487   40.067   0.8208   39.528   1.1664   40.596   1.1553   62.855   0.9278   63.699   0.9068 -0.8443832 1.297395 
1 1 1    5   15   44 o   37.843   0.8112   14.351   0.6129   13.979   0.8862   14.692   0.8486   37.371   1.1857   38.314   1.1074 -0.9433670 1.622412 
1 1 1    5   15   45 o   11.388   2.1953   1.3276   0.5160   1.6167   0.7665   1.0880   0.6977   12.425   3.0931   10.351   3.1162 2.073967 4.390666 
1 1 1    5   15   46 o   42.867   0.7070   18.348   0.6032   17.968   0.8101   18.821   0.9035   42.372   0.9560   43.362   1.0418 -0.9904251 1.413971 
1 1 1    5   15   47 o   91.564   0.5957   83.869   1.0902   84.728   1.5747   83.079   1.5108   92.013   0.8557   91.115   0.8291 0.8982315 1.191445 
1 1 1    5   15   48 o   44.078   0.5528   19.453   0.4857   19.303   0.7154   19.582   0.6614   43.919   0.8145   44.237   0.7475 -0.3185692 1.105556 
1 1 1    5   15   49 o   45.529   0.4841   20.719   0.4389   20.983   0.6538   20.502   0.5922   45.791   0.7139   45.267   0.6541 0.5246964 0.9682922 
1 1 1    5   15   50 o   55.107   0.5019   30.537   0.5463   31.380   0.7236   29.419   0.8330   56.000   0.6461   54.214   0.7683 1.785957 1.003839 
1 1 1    5   15   51 o   25.548   0.9550   6.4602   0.2958   6.6603   0.9305   6.4377   0.3120   25.732   1.8082   25.364   0.6151 0.3679142 1.909907 
1 1 1    5   15   52 o   40.864   0.4443   16.624   0.3614   17.584   0.5438   15.865   0.4837   41.914   0.6487   39.815   0.6074 2.099106 0.8886862 
1 1 1    5   15   53 o   31.968   0.3732   10.136   0.1847   10.084   0.2042   10.371   0.4336   31.751   0.3216   32.184   0.6736 -0.4330101 0.7464228 
1 1 1    5   15   54 o   49.343   0.8334   24.502   0.8193   23.821   1.2024   25.092   1.1195   48.691   1.2347   49.994   1.1196 -1.302708 1.666769 
1 1 1    5   15   55 o   20.004   1.3033   4.0508   0.5153   4.0274   0.6781   4.0830   0.7927   19.955   1.6992   20.053   1.9766 -0.9759712E-01 2.606549 
1 1 1    5   15   56 o   19.132   1.3876   3.7834   0.5166   3.9946   0.6697   3.4732   0.8116   19.847   1.6872   18.417   2.2035 1.430655 2.775246 
1 1 1    5   15   57 o   16.237   1.4008   2.6881   0.4506   2.6254   0.5947   2.7726   0.6903   16.038   1.8541   16.435   2.1002 -0.3967590 2.801527 
1 1 1    5   15   58 o   10.792   1.7600   1.3016   0.4029   1.9114   0.5476   0.5821   0.5948   13.620   2.0102   7.9648   2.8895 5.655324 3.519981 
1 1 1    5   15   59 o   16.104   1.2175   2.7459   0.3781   3.1182   0.4979   2.2383   0.5813   17.501   1.4225   14.707   1.9764 2.794333 2.435022 
1 1 1    5   15   60 o   43.305   0.5611   18.807   0.4814   19.455   0.7383   18.328   0.6350   43.933   0.8403   42.678   0.7439 1.255360 1.122283 
1 1 1    5   15   61 o   7.3729   1.4842   0.6094   0.2540   0.8835   0.3289   0.2048   0.3996   9.0269   1.8834   5.7189   2.2944 3.307986 2.968441 
1 1 1    5   15   62 o   11.033   1.1564   1.3125   0.2407   1.4176   0.3135   1.1613   0.3757   11.732   1.3360   10.334   1.8879 1.397632 2.312824 
1 1 1    5   15   63 o   25.127   0.7001   6.0665   0.2712   5.8651   0.2978   7.0462   0.6568   24.125   0.6171   26.130   1.2568 -2.004736 1.400108 
1 1 1    5   15   64 o   11.703   0.9270   1.4795   0.2063   1.6261   0.2637   1.2482   0.3313   12.568   1.0493   10.838   1.5285 1.729728 1.854002 
1 1 1    5   15   65 o   6.6948   1.4372   0.5308   0.2075   0.5706   0.2569   0.4561   0.3519   7.0430   1.8132   6.3467   2.2304 0.6963124 2.874451 
1 1 1    5   15   66 o   9.4504   0.9284   0.9651   0.1698   0.9884   0.2169   0.9284   0.2730   9.6864   1.1196   9.2143   1.4813 0.4721441 1.856801 
1 1 1    5   15   67 o   7.6553   1.0568   0.6611   0.1545   0.6093   0.2020   0.7340   0.2397   7.3306   1.4288   7.9800   1.5574 -0.6493716 2.113515 
1 1 1    5   15   68 o   5.6300   1.1454   0.3793   0.1354   0.3548   0.1822   0.4095   0.2024   5.4511   1.5796   5.8090   1.6591 -0.3578444 2.290792 
1 1 1    5   15   69 o   4.4979   1.1042   0.2320   0.1262   0.1404   0.1816   0.3176   0.1755   3.9063   1.5542   5.0896   1.5689 -1.183295 2.208416 
1 1 1    5   15   70 o   3.4954   0.9878   0.1131   0.1054   0.1399   0.1426   0.0809   0.1564   3.6418   1.3952   3.3489   1.3988 0.2929332 1.975680 
1 1 1    5   15   71 o   4.6687   0.9961   0.2932   0.1040   0.3390   0.1304   0.2130   0.1725   5.2419   1.2583   4.0955   1.5446 1.146425 1.992267 
1 1 1    5   15   72 o   3.3865   0.9055   0.1203   0.0859   0.0737   0.1200   0.1694   0.1232   3.0263   1.2406   3.7466   1.3194 -0.7203054 1.811058 
1 1 1    5   15   73 o   2.7223   0.8138   0.0329   0.0779   0.0768   0.1109  -0.0098   0.1094   2.9913   1.2051   2.4532   1.0940 0.5380707 1.627600 
1 1 1    5   15   74 o   2.8047   0.7929   0.0626   0.0678   0.0905   0.0992   0.0381   0.0929   3.0259   1.1624   2.5835   1.0787 0.4423990 1.585784 
1 1 1    5   15   75 o   4.0491   0.7305   0.1921   0.0593   0.1945   0.0872   0.1901   0.0808   4.0579   1.0620   4.0403   1.0033 0.1760960E-01 1.460985 
1 1 1    5   15   76 o   4.5037   0.6052   0.2260   0.0524   0.2406   0.0771   0.2135   0.0714   4.6366   0.8641   4.3708   0.8475 0.2658472 1.210353 
1 1 1    5   15   77 o   3.5089   0.6600   0.1409   0.0469   0.1456   0.0703   0.1372   0.0631   3.5501   0.9645   3.4676   0.9012 0.8250165E-01 1.319987 
1 1 1    5   15   78 o   4.0135   0.5204   0.1748   0.0401   0.1926   0.0605   0.1608   0.0535   4.1931   0.7479   3.8338   0.7239 0.3592489 1.040866 
1 1 1    5   16    0 o   91.129   1.8975   83.267   4.8816   83.267   4.8816   83.267   4.8816   91.129   2.6835   91.129   2.6835 0.000000 0.000000 
1 1 1    5   16    1 o   82.333   1.8458   68.155   3.0228   61.342   4.3398   74.576   4.2128   78.314   2.7708   86.352   2.4393 -8.037621 3.691547 
1 1 1    5   16    2 o  324.461   2.3004  1052.09   14.772  1046.77   19.508  1059.24   22.617  323.506   3.0151  325.415   3.4752 -1.909546 4.600830 
1 1 1    5   16    3 o  205.288   1.6914  421.655   6.9413  428.419   9.7176  414.609   9.9183  206.970   2.3476  203.606   2.4357 3.363968 3.382852 
1 1 1    5   16    4 o  106.033   1.6155  112.611   3.4116  114.417   4.6392  110.486   5.0344  106.960   2.1687  105.105   2.3949 1.854744 3.230912 
1 1 1    5   16    5 o  231.791   1.5624  536.985   7.2350  544.415   10.511  530.295   9.9735  233.313   2.2526  230.269   2.1656 3.044357 3.124776 
1 1 1    5   16    6 o  627.413   3.3319  3939.61   41.790  3976.80   58.382  3900.54   59.847  630.456   4.6301  624.370   4.7926 6.085938 6.663835 
1 1 1    5   16    7 o  286.032   1.6714  818.275   9.5522  818.668   13.219  817.845   13.819  286.105   2.3101  285.959   2.4162 0.1456604 3.342872 
1 1 1    5   16    8 o  516.082   2.6018  2664.27   26.854  2673.61   38.102  2655.04   37.854  516.981   3.6851  515.183   3.6739 1.798218 5.203579 
1 1 1    5   16    9 o  307.795   1.7838  947.133   10.975  958.855   15.827  936.276   15.232  309.628   2.5557  305.962   2.4892 3.665894 3.567609 
1 1 1    5   16   10 o  126.205   1.5254  160.051   3.8154  153.181   5.7280  165.530   5.1153  123.758   2.3142  128.652   1.9880 -4.894104 3.050870 
1 1 1    5   16   11 o  313.363   1.9730  981.948   12.362  972.365   17.268  992.022   17.706  311.796   2.7692  314.931   2.8110 -3.134796 3.945938 
1 1 1    5   16   12 o  410.602   2.2269  1685.86   18.208  1692.05   27.063  1680.73   24.611  411.286   3.2900  409.918   3.0019 1.367706 4.453754 
1 1 1    5   16   13 f  148.665   1.7208  220.360   5.0779  215.686   6.7451  226.475   7.7145  146.852   2.2966  150.477   2.5634 -3.625381 3.441662 
1 1 1    5   16   14 o  480.446   2.4339  2308.93   23.386  2320.66   33.276  2297.47   32.874  481.652   3.4544  479.241   3.4298 2.411377 4.867888 
1 1 1    5   16   15 o  186.377   1.7588  342.248   6.0847  361.245   11.002  333.877   7.3033  190.041   2.8947  182.712   1.9986 7.328842 3.517609 
1 1 1    5   16   16 o   98.527   1.5890   97.100   3.1308   97.654   4.3968   96.530   4.4591   98.813   2.2248   98.242   2.2694 0.5706863 3.178086 
1 1 1    5   16   17 o  374.365   2.0098  1400.95   15.019  1387.62   20.564  1416.18   21.987  372.461   2.7606  376.270   2.9217 -3.808350 4.019600 
1 1 1    5   16   18 o  520.644   2.8600  2712.26   29.780  2715.00   42.256  2709.55   41.976  520.905   4.0560  520.384   4.0332 0.5207520 5.719945 
1 1 1    5   16   19 o  551.300   3.0081  3041.04   33.162  3064.57   47.379  3018.44   46.432  553.388   4.2808  549.213   4.2272 4.175903 6.016185 
1 1 1    5   16   20 o  304.500   1.8141  927.335   11.047  915.119   15.517  939.889   15.731  302.467   2.5651  306.533   2.5659 -4.066101 3.628152 
1 1 1    5   16   21 o   84.079   2.0219   71.927   3.2747   65.976   5.2880   75.628   4.1706   81.205   3.2559   86.953   2.3982 -5.747192 4.043826 
1 1 1    5   16   22 o  502.587   2.7555  2527.91   27.698  2530.38   39.236  2525.45   39.106  502.832   3.9015  502.342   3.8923 0.4894104 5.511077 
1 1 1    5   16   23 f  174.844   1.7292  306.090   6.0304  301.797   8.8265  309.847   8.2585  173.691   2.5409  175.997   2.3462 -2.306213 3.458420 
1 1 1    5   16   24 o  283.192   1.7884  802.249   10.129  795.845   14.226  808.831   14.424  282.046   2.5220  284.337   2.5365 -2.291107 3.576871 
1 1 1    5   16   25 o  391.406   2.3144  1532.94   17.999  1529.85   24.102  1536.83   27.063  390.980   3.0823  391.832   3.4534 -0.8517761 4.628841 
1 1 1    5   16   26 o   71.187   1.6946   50.735   2.4111   48.942   3.4252   52.496   3.3946   69.938   2.4487   72.435   2.3432 -2.497002 3.389210 
1 1 1    5   16   27 o  364.700   1.9572  1330.94   14.275  1341.93   20.357  1320.31   20.022  366.180   2.7796  363.220   2.7562 2.959839 3.914452 
1 1 1    5   16   28 f  352.193   1.9889  1241.45   14.009  1247.17   19.893  1235.83   19.732  352.997   2.8177  351.389   2.8077 1.608002 3.977705 
1 1 1    5   16   29 o  110.368   1.1969  121.857   2.6419  121.910   3.7177  121.804   3.7550  110.393   1.6838  110.344   1.7015 0.4829407E-01 2.393845 
1 1 1    5   16   30 o   92.141   1.2155   84.970   2.2107   85.146   2.9029   84.727   3.4111   92.258   1.5732   92.024   1.8534 0.2339706 2.431085 
1 1 1    5   16   31 o  155.760   1.1298  242.686   3.5193  247.059   5.0058  238.412   4.9486  157.148   1.5927  154.373   1.6028 2.775070 2.259586 
1 1 1    5   16   32 o  116.892   1.0783  136.722   2.5173  136.244   3.6573  137.152   3.4701  116.697   1.5670  117.088   1.4818 -0.3911667 2.156697 
1 1 1    5   16   33 o  107.462   1.0163  115.526   2.1839  115.902   3.1232  115.165   3.0549  107.633   1.4509  107.291   1.4236 0.3418274 2.032673 
1 1 1    5   16   34 o  149.616   1.0426  223.964   3.1187  223.564   4.3497  224.386   4.4738  149.479   1.4549  149.752   1.4937 -0.2723541 2.085217 
1 1 1    5   16   35 f   93.280   0.8804   87.061   1.6422   88.406   2.3176   85.704   2.3273   94.004   1.2327   92.556   1.2572 1.448257 1.760735 
1 1 1    5   16   36 o   34.078   1.6110   11.817   1.0769   12.835   1.4310   10.488   1.6352   35.804   1.9985   32.352   2.5272 3.451542 3.221911 
1 1 1    5   16   37 o  134.995   0.8973  182.352   2.4223  183.467   3.4095  181.215   3.4421  135.413   1.2589  134.577   1.2789 0.8351746 1.794552 
1 1 1    5   16   38 o  121.089   0.8257  146.630   1.9990  149.473   2.8741  143.965   2.7822  122.225   1.1757  119.953   1.1597 2.272156 1.651449 
1 1 1    5   16   39 o   61.302   0.7988   37.622   0.9788   36.528   1.3937   38.687   1.3750   60.421   1.1533   62.182   1.1056 -1.761238 1.597642 
1 1 1    5   16   40 o  118.504   0.8684  140.085   2.0222  138.180   2.6169  142.909   3.1858  117.515   1.1134  119.493   1.3330 -1.978279 1.736883 
1 1 1    5   16   41 o   70.699   0.7104   49.940   1.0033   51.465   1.4613   48.579   1.3801   71.719   1.0187   69.680   0.9903 2.038368 1.420757 
1 1 1    5   16   42 o  135.569   0.8316  183.694   2.2481  187.146   3.3212  180.775   3.0542  136.739   1.2144  134.399   1.1363 2.339905 1.663113 
1 1 1    5   16   43 o  114.071   0.7743  130.306   1.7613  129.176   2.5860  131.284   2.4054  113.605   1.1381  114.536   1.0501 -0.9303436 1.548561 
1 1 1    5   16   44 o   10.854   2.3610   1.1892   0.5616   1.1209   0.8305   1.2468   0.7624   10.675   3.4325   11.033   3.2427 -0.3580360 4.722045 
1 1 1    5   16   45 o   43.816   0.6962   19.227   0.6093   18.966   0.8813   19.465   0.8433   43.530   1.0123   44.101   0.9561 -0.5713043 1.392393 
1 1 1    5   16   46 o   45.140   0.6562   20.414   0.5913   20.045   0.8587   20.747   0.8153   44.750   0.9595   45.530   0.8954 -0.7806625 1.312346 
1 1 1    5   16   47 o   89.320   0.6221   79.831   1.1108   80.548   1.5979   79.161   1.5452   89.707   0.8906   88.934   0.8687 0.7737885 1.244146 
1 1 1    5   16   48 o   49.722   0.5542   24.750   0.5506   24.577   0.7957   24.909   0.7626   49.554   0.8029   49.890   0.7643 -0.3354797 1.108489 
1 1 1    5   16   49 o   6.1100   1.8081   0.0671   0.3698   0.0015   0.5559   0.1191   0.4953   6.1000   2.5964   6.1200   2.5169 -0.1994896E-01 3.616122 
1 1 1    5   16   50 o   63.507   0.5667   40.436   0.6981   40.134   1.1330   40.622   0.8863   63.306   0.8949   63.708   0.6956 -0.4013405 1.133432 
1 1 1    5   16   51 o   71.888   0.4884   51.701   0.7018   52.662   1.0122   50.812   0.9739   72.530   0.6978   71.246   0.6835 1.284065 0.9767706 
1 1 1    5   16   52 o   56.186   0.4030   31.588   0.4528   32.646   0.6455   30.564   0.6352   57.112   0.5651   55.260   0.5747 1.852150 0.8060433 
1 1 1    5   16   53 o   21.155   0.6229   4.4844   0.2633   4.4526   0.3642   4.5193   0.3812   21.077   0.8640   21.232   0.8976 -0.1554890 1.245894 
1 1 1    5   16   54 o   43.474   0.3703   18.840   0.3206   19.748   0.4800   18.109   0.4308   44.414   0.5404   42.535   0.5064 1.879463 0.7405982 
1 1 1    5   16   55 o   38.387   0.5262   14.399   0.3313   15.438   0.7282   14.127   0.3721   39.210   0.9286   37.564   0.4952 1.645401 1.052429 
1 1 1    5   16   56 o   19.483   1.0384   3.8270   0.3990   3.7492   0.5201   3.9383   0.6220   19.262   1.3500   19.704   1.5783 -0.4420338 2.076875 
1 1 1    5   16   57 o   6.6971   1.8436   0.2956   0.3527   0.1900   0.4616   0.4436   0.5467   6.0718   2.4534   7.3225   2.7524 -1.250638 3.687130 
1 1 1    5   16   58 f   27.388   0.6568   7.5509   0.3591   7.4633   0.4918   7.6511   0.5256   27.223   0.9033   27.553   0.9537 -0.3293476 1.313612 
1 1 1    5   16   59 o   16.880   0.9790   2.9312   0.3218   3.0193   0.4144   2.7974   0.5106   17.244   1.2016   16.516   1.5458 0.7276268 1.957928 
1 1 1    5   16   60 o   5.2186   1.6021  -0.0727   0.3220  -0.3305   0.4591   0.1769   0.4518   4.5643   2.1143   5.8729   2.4076 -1.308636 3.204197 
1 1 1    5   16   61 o   34.727   0.5145   12.026   0.3442   11.673   0.4293   12.661   0.5759   34.059   0.6302   35.396   0.8135 -1.337395 1.029083 
1 1 1    5   16   62 o   6.8941   1.6171   0.5256   0.2588   0.6019   0.3125   0.3593   0.4617   7.3429   2.0504   6.4452   2.5011 0.8976812 3.234160 
1 1 1    5   16   63 o   15.456   0.8541   2.4235   0.2401   2.3528   0.2840   2.6008   0.4498   15.176   0.9356   15.735   1.4291 -0.5596628 1.708162 
1 1 1    5   16   64 o   13.795   0.7419   1.9747   0.1998   1.9922   0.2571   1.9480   0.3175   13.926   0.9230   13.665   1.1619 0.2611179 1.483896 
1 1 1    5   16   65 o   4.1800   1.2029   0.0524   0.1606  -0.0765   0.2034   0.2656   0.2616   3.2355   1.4650   5.1245   1.9083 -1.888998 2.405797 
1 1 1    5   16   66 o   10.359   0.7473   1.1614   0.1496   1.4311   0.2066   0.8641   0.2169   11.740   0.8799   8.9772   1.2080 2.762922 1.494521 
1 1 1    5   16   67 o   12.509   0.5321   1.6253   0.1323   1.7059   0.1801   1.5310   0.1948   12.875   0.6995   12.143   0.8021 0.7319870 1.064290 
1 1 1    5   16   68 o   9.1587   0.6581   0.9007   0.1187   0.9744   0.1595   0.8091   0.1777   9.6396   0.8272   8.6777   1.0238 0.9618654 1.316197 
1 1 1    5   16   69 o   4.8587   1.0979   0.2956   0.1197   0.3251   0.1803   0.2724   0.1600   5.0377   1.5974   4.6798   1.5068 0.3579001 2.195899 
1 1 1    5   16   70 o   6.0846   0.8283   0.4353   0.0984   0.3469   0.1345   0.5368   0.1442   5.2919   1.2826   6.8773   1.0486 -1.585381 1.656657 
1 1 1    5   16   71 o   3.1441   0.9106   0.0792   0.0936   0.1251   0.1269   0.0243   0.1387   3.4105   1.3136   2.8777   1.2615 0.5328298 1.821225 
1 1 1    5   16   72 o   3.8335   0.8989   0.1793   0.0806   0.1940   0.1129   0.1639   0.1152   3.9703   1.2643   3.6966   1.2783 0.2736471 1.797899 
1 1 1    5   16   73 o   2.9065   0.7909   0.0559   0.0723  -0.0370   0.1016   0.1513   0.1029   2.2367   1.0197   3.5764   1.2093 -1.339623 1.581841 
1 1 1    5   16   74 o   4.0184   0.7724   0.1921   0.0637   0.1916   0.0897   0.1926   0.0905   4.0145   1.0896   4.0224   1.0952 -0.7879257E-02 1.544896 
1 1 1    5   16   75 o   5.0070   0.5765   0.2732   0.0564   0.3027   0.0825   0.2473   0.0773   5.3055   0.7772   4.7085   0.8516 0.5969830 1.152927 
1 1 1    5   16   76 o   5.9445   0.3830   0.3644   0.0453   0.3842   0.0684   0.3489   0.0604   6.0796   0.5623   5.8095   0.5201 0.2700396 0.7659444 
1 1 1    5   16   77 o   2.0568   0.6255   0.0014   0.0471   0.0310   0.0691  -0.0242   0.0643   2.2934   0.9413   1.8203   0.8241 0.4730605 1.251093 
1 1 1    5   17    0 o  210.568   1.7257  443.600   10.275  443.600   10.275  443.600   10.275  210.568   2.4405  210.568   2.4405 0.000000 0.000000 
1 1 1    5   17    1 o   77.507   2.1944   59.990   3.3901   58.945   4.5906   61.243   5.0279   76.766   2.9900   78.248   3.2128 -1.481163 4.388879 
1 1 1    5   17    2 o  854.314   4.1895  7305.27   71.583  7304.98  101.264  7305.55  101.205  854.297   5.9267  854.331   5.9231 -0.3399658E-01 8.379063 
1 1 1    5   17    3 o  658.537   3.3369  4340.10   43.926  4366.69   61.234  4311.91   63.047  660.622   4.6345  656.451   4.8021 4.170715 6.673784 
1 1 1    5   17    4 o  201.274   1.5096  405.140   6.0768  407.626   8.6362  402.702   8.5522  201.885   2.1389  200.662   2.1310 1.222839 3.019264 
1 1 1    5   17    5 o  165.484   1.3509  273.627   4.4690  265.617   6.2042  282.264   6.4427  162.970   1.9035  167.999   1.9175 -5.029144 2.701840 
1 1 1    5   17    6 f  337.192   2.0473  1137.63   13.799  1150.02   19.253  1124.53   19.786  339.083   2.8390  335.302   2.9505 3.781616 4.094535 
1 1 1    5   17    7 o  343.695   1.8486  1181.15   12.704  1195.64   18.209  1167.41   17.734  345.747   2.6332  341.643   2.5954 4.104492 3.697285 
1 1 1    5   17    8 o  209.040   1.4075  437.008   5.8842  435.533   8.2784  438.515   8.3653  208.683   1.9835  209.396   1.9975 -0.7130890 2.814995 
1 1 1    5   17    9 o  406.706   2.2825  1654.60   18.373  1654.39   28.083  1654.75   24.293  406.675   3.4528  406.736   2.9863 -0.6121826E-01 4.565039 
1 1 1    5   17   10 o  490.102   2.6536  2403.56   26.003  2436.40   36.505  2369.73   37.049  493.504   3.6986  486.700   3.8061 6.804321 5.307166 
1 1 1    5   17   11 o  399.867   2.0794  1599.08   16.628  1614.26   23.749  1584.47   23.288  401.728   2.9558  398.005   2.9256 3.723206 4.158874 
1 1 1    5   17   12 o  285.813   1.6679  815.795   9.5030  802.500   12.879  831.685   14.080  283.262   2.2734  288.364   2.4413 -5.101288 3.335858 
1 1 1    5   17   13 o  447.952   2.4040  2005.46   21.414  1990.14   28.731  2024.60   32.119  446.037   3.2207  449.866   3.5699 -3.829193 4.807976 
1 1 1    5   17   14 o  297.364   1.9059  884.482   11.335  882.749   16.096  886.187   15.964  297.075   2.7090  297.654   2.6817 -0.5787659 3.811896 
1 1 1    5   17   15 o  531.728   2.9171  2828.91   31.020  2841.56   44.149  2816.57   43.594  532.901   4.1423  530.555   4.1083 2.346008 5.834133 
1 1 1    5   17   16 o  457.652   2.5455  2095.50   23.299  2092.11   32.971  2098.88   32.929  457.282   3.6052  458.022   3.5947 -0.7399597 5.091046 
1 1 1    5   17   17 o  114.643   1.6949  131.464   3.8862  132.532   5.4950  130.396   5.4967  115.109   2.3869  114.177   2.4071 0.9315186 3.389881 
1 1 1    5   17   18 o  272.922   1.6913  745.054   9.2318  745.801   13.081  744.313   13.031  273.058   2.3952  272.786   2.3885 0.2723694 3.382598 
1 1 1    5   17   19 o  224.427   1.5180  503.776   6.8133  501.381   9.6020  506.205   9.6693  223.890   2.1444  224.965   2.1491 -1.074448 3.035911 
1 1 1    5   17   20 o  188.942   1.5514  357.237   5.8586  361.897   8.1670  352.298   8.4089  190.212   2.1468  187.671   2.2403 2.541641 3.102886 
1 1 1    5   17   21 o   91.792   1.6034   84.269   2.9433   83.019   4.1314   85.558   4.1943   91.101   2.2675   92.483   2.2676 -1.382622 3.206778 
1 1 1    5   17   22 o  455.883   2.3524  2079.89   21.426  2080.35   31.020  2079.46   29.630  455.924   3.4018  455.842   3.2500 0.8178711E-01 4.704782 
1 1 1    5   17   23 o  125.249   1.3156  156.713   3.2796  158.973   4.8999  154.879   4.4143  126.065   1.9434  124.434   1.7737 1.630379 2.631144 
1 1 1    5   17   24 o  171.977   1.3099  295.894   4.5023  296.872   6.2559  294.843   6.4847  172.273   1.8157  171.681   1.8886 0.5920715 2.619840 
1 1 1    5   17   25 o  491.000   2.5664  2413.99   25.097  2413.70   33.978  2414.35   37.229  490.997   3.4601  491.004   3.7911 -0.7049561E-02 5.132738 
1 1 1    5   17   26 o   89.692   1.3408   79.931   2.3660   77.571   3.0597   83.441   3.7312   88.060   1.7373   91.325   2.0428 -3.265518 2.681677 
1 1 1    5   17   27 o  214.188   1.4116  458.963   6.0467  456.502   8.4941  461.490   8.6096  213.606   1.9883  214.769   2.0044 -1.162964 2.823261 
1 1 1    5   17   28 o   93.719   1.0746   87.885   2.0137   89.846   2.8390   85.899   2.8566   94.772   1.4978   92.666   1.5414 2.105721 2.149244 
1 1 1    5   17   29 o   46.397   1.6045   21.533   1.4884   21.983   2.1398   21.111   2.0717   46.867   2.2829   45.928   2.2553 0.9392014 3.209067 
1 1 1    5   17   30 o  114.205   1.0685  130.512   2.4398  128.832   3.4787  132.140   3.4227  113.480   1.5327  114.929   1.4891 -1.448982 2.136961 
1 1 1    5   17   31 o  215.718   1.3557  465.599   5.8363  467.142   8.5488  464.252   7.9872  216.047   1.9785  215.388   1.8541 0.6588440 2.711484 
1 1 1    5   17   32 o  133.351   1.0462  177.888   2.7892  176.817   3.8868  179.025   4.0049  132.938   1.4619  133.764   1.4970 -0.8259888 2.092381 
1 1 1    5   17   33 o   49.040   1.9006   23.933   1.7210   24.523   3.1195   23.675   2.0634   49.453   3.1540   48.627   2.1217 0.8257713 3.801207 
1 1 1    5   17   34 o  126.793   1.0522  160.729   2.6627  163.025   3.9038  158.732   3.6412  127.637   1.5293  125.949   1.4455 1.687294 2.104313 
1 1 1    5   17   35 o   96.328   1.0030   92.680   1.9293   95.795   2.8238   89.953   2.6421   97.842   1.4431   94.813   1.3933 3.028343 2.005926 
1 1 1    5   17   36 o   58.089   1.1610   33.746   1.3471   36.167   1.9346   31.467   1.8769   60.111   1.6092   56.067   1.6738 4.043686 2.321907 
1 1 1    5   17   37 o  148.369   1.0730  220.553   3.1314  221.505   4.0795  219.188   4.8855  148.772   1.3711  147.966   1.6509 0.8061218 2.145988 
1 1 1    5   17   38 o   77.938   0.8477   60.767   1.3210   60.202   1.8405   61.368   1.8970   77.565   1.1864   78.312   1.2112 -0.7464218 1.695455 
1 1 1    5   17   39 o   22.125   1.8744   4.9075   0.8289   4.6731   1.1543   5.1570   1.1910   21.579   2.6745   22.670   2.6268 -1.090956 3.748781 
1 1 1    5   17   40 o   20.973   1.8667   4.4133   0.7824   4.3520   1.0819   4.4806   1.1327   20.822   2.5979   21.124   2.6811 -0.3028145 3.733322 
1 1 1    5   17   41 o   50.103   0.8400   25.142   0.8397   24.876   1.2274   25.375   1.1514   49.852   1.2310   50.353   1.1433 -0.5009613 1.680066 
1 1 1    5   17   42 o   86.370   0.7034   74.648   1.2150   75.647   1.7211   73.656   1.7153   86.946   0.9898   85.793   0.9997 1.152344 1.406776 
1 1 1    5   17   43 o   44.557   0.7902   19.864   0.7040   20.271   1.0087   19.478   0.9829   45.001   1.1208   44.112   1.1141 0.8883820 1.580341 
1 1 1    5   17   44 o   71.588   0.6430   51.286   0.9205   51.350   1.3160   51.223   1.2879   71.632   0.9186   71.544   0.9000 0.8744049E-01 1.286052 
1 1 1    5   17   45 o   32.725   0.8176   10.719   0.5329   10.777   0.7914   10.672   0.7207   32.803   1.2063   32.647   1.1038 0.1558723 1.635133 
1 1 1    5   17   46 o   18.205   1.3087   3.3396   0.4735   3.2048   0.7020   3.4522   0.6414   17.862   1.9650   18.548   1.7289 -0.6860847 2.617338 
1 1 1    5   17   47 o   94.209   0.6075   88.798   1.1440   89.980   1.6518   87.709   1.5859   94.810   0.8711   93.608   0.8471 1.201424 1.215094 
1 1 1    5   17   48 o   28.491   0.7245   8.1457   0.4097   8.0107   0.6163   8.2525   0.5483   28.276   1.0899   28.706   0.9550 -0.4298859 1.449078 
1 1 1    5   17   49 o   35.878   0.5620   12.895   0.4017   12.796   0.5941   12.978   0.5451   35.749   0.8310   36.006   0.7570 -0.2573586 1.124063 
1 1 1    5   17   50 o   11.678   1.5153   1.4247   0.3369   1.2990   0.5301   1.5098   0.4364   11.110   2.4516   12.246   1.7817 -1.135203 3.030634 
1 1 1    5   17   51 o   91.927   0.5450   84.636   1.0020   85.033   1.4266   84.249   1.4077   92.139   0.7741   91.715   0.7674 0.4244537 1.090067 
1 1 1    5   17   52 o   59.254   0.4008   35.145   0.4750   35.082   0.6752   35.207   0.6683   59.201   0.5702   59.307   0.5634 -0.1062737 0.8016267 
1 1 1    5   17   53 o   39.727   0.6112   16.087   0.4504   16.555   0.5478   15.112   0.7914   40.654   0.6738   38.799   1.0199 1.854481 1.222377 
1 1 1    5   17   54 o   20.937   0.5896   4.3987   0.2467   4.3814   0.3548   4.4149   0.3434   20.896   0.8489   20.978   0.8184 -0.8213615E-01 1.179197 
1 1 1    5   17   55 o   31.731   0.3462   10.081   0.2196   10.120   0.3160   10.044   0.3053   31.790   0.4970   31.672   0.4820 0.1181011 0.6923053 
1 1 1    5   17   56 o   33.879   0.3901   11.639   0.2261   11.238   0.4562   11.770   0.2603   33.469   0.6816   34.290   0.3795 -0.8210678 0.7801120 
1 1 1    5   17   57 o   29.407   0.7238   8.6900   0.4197   8.5241   0.5473   8.9270   0.6541   29.088   0.9408   29.727   1.1002 -0.6391144 1.447563 
1 1 1    5   17   58 o   22.213   0.8797   4.9978   0.3840   4.9346   0.4973   5.0911   0.6042   22.071   1.1266   22.355   1.3513 -0.2843723 1.759333 
1 1 1    5   17   59 o   10.768   1.4985   1.2263   0.3149   0.8840   0.4204   1.6640   0.4753   8.9254   2.3303   12.610   1.8847 -3.684566 2.997034 
1 1 1    5   17   60 o   21.811   0.7895   4.8709   0.3418   4.6314   0.5079   5.0691   0.4620   21.290   1.1929   22.332   1.0345 -1.042437 1.578983 
1 1 1    5   17   61 o   15.250   0.7542   2.3383   0.2257   2.1955   0.2887   2.5627   0.3618   14.684   0.9831   15.815   1.1439 -1.130823 1.508313 
1 1 1    5   17   62 o   16.779   0.6681   2.9032   0.2128   2.9732   0.2644   2.7745   0.3584   17.125   0.7720   16.432   1.0905 0.6928043 1.336114 
1 1 1    5   17   63 o   6.4468   1.3784   0.4455   0.1833   0.3814   0.2225   0.5811   0.3235   5.8412   1.7601   7.0524   2.1218 -1.211139 2.756814 
1 1 1    5   17   64 o   13.952   0.5796   1.9663   0.1571   1.8770   0.1978   2.1186   0.2584   13.566   0.7292   14.338   0.9010 -0.7727413 1.159101 
1 1 1    5   17   65 o   7.9123   0.9628   0.6865   0.1458   0.6775   0.1885   0.7000   0.2301   7.9726   1.1825   7.8520   1.5197 0.1205325 1.925557 
1 1 1    5   17   66 o   5.1165   1.0930   0.2593   0.1297   0.1047   0.1654   0.5059   0.2090   3.7027   1.4801   6.5304   1.6087 -2.827651 2.185974 
1 1 1    5   17   67 o   6.3120   0.9979   0.4509   0.1274   0.3037   0.1708   0.6356   0.1912   5.0466   1.5462   7.5773   1.2619 -2.530710 1.995826 
1 1 1    5   17   68 o   11.454   0.4880   1.3641   0.1113   1.3474   0.1501   1.3845   0.1658   11.396   0.6586   11.511   0.7203 -0.1149664 0.9760144 
1 1 1    5   17   69 o   7.8092   0.6849   0.6743   0.1068   0.7252   0.1531   0.6262   0.1490   8.1147   0.9436   7.5037   0.9929 0.6110387 1.369733 
1 1 1    5   17   70 o   3.1406   0.9134   0.0729   0.0942   0.0181   0.1303   0.1330   0.1363   2.7822   1.2210   3.4990   1.3589 -0.7167974 1.826845 
1 1 1    5   17   71 o   4.9039   0.8415   0.2930   0.0820   0.3202   0.1143   0.2642   0.1176   5.1845   1.1332   4.6234   1.2443 0.5611386 1.682988 
1 1 1    5   17   72 o   4.5273   0.8225   0.2608   0.0801   0.3488   0.1060   0.1436   0.1223   5.5149   0.9981   3.5397   1.3075 1.975229 1.644933 
1 1 1    5   17   73 o   2.5950   0.7691   0.0286   0.0692   0.0764   0.0980  -0.0189   0.0977   2.9072   1.1464   2.2829   1.0255 0.6243181 1.538134 
1 1 1    5   17   74 o   2.4266   0.7300   0.0204   0.0624  -0.0021   0.0877   0.0434   0.0888   2.2673   0.9985   2.5859   1.0651 -0.3185692 1.459952 
1 1 1    5   17   75 o   5.6460   0.4513   0.3351   0.0509   0.3303   0.0732   0.3396   0.0709   5.6003   0.6531   5.6917   0.6229 -0.9143591E-01 0.9025171 
1 1 1    5   17   76 o   3.1213   0.6857   0.1099   0.0473   0.1236   0.0690   0.0978   0.0649   3.2814   0.9788   2.9612   0.9606 0.3202491 1.371432 
1 1 1    5   17   77 o   2.4234   0.6735   0.0420   0.0481   0.0185   0.0636   0.0733   0.0735   2.1213   0.8892   2.7255   1.0119 -0.6042423 1.347090 
1 1 1    5   18    0 o  285.865   1.8054  817.459   14.595  817.459   14.595  817.459   14.595  285.865   2.5532  285.865   2.5532 0.000000 0.000000 
1 1 1    5   18    1 o  244.534   1.6680  597.921   8.1565  605.982   11.660  590.197   11.414  246.148   2.3685  242.921   2.3493 3.226868 3.336037 
1 1 1    5   18    2 o  100.969   1.7174  101.752   3.4607   98.922   4.7161  105.055   5.0942   99.451   2.3710  102.488   2.4853 -3.036156 3.434897 
1 1 1    5   18    3 o  499.900   2.5298  2499.76   25.292  2513.49   35.997  2486.37   35.543  501.255   3.5907  498.544   3.5647 2.710754 5.059652 
1 1 1    5   18    4 o  494.890   2.5055  2450.01   24.799  2457.03   35.187  2443.08   34.956  495.594   3.5500  494.186   3.5368 1.408264 5.011075 
1 1 1    5   18    5 o  427.772   2.2090  1830.41   18.899  1828.42   26.720  1832.41   26.735  427.539   3.1249  428.005   3.1232 -0.4663391 4.418018 
1 1 1    5   18    6 o  107.163   1.6928  114.452   3.6192  120.461   5.3519  109.389   4.9128  109.745   2.4383  104.581   2.3488 5.164429 3.385613 
1 1 1    5   18    7 o  273.067   1.5851  745.722   8.6563  749.333   12.328  742.211   12.158  273.718   2.2519  272.415   2.2315 1.303467 3.170244 
1 1 1    5   18    8 o  647.694   3.3673  4196.50   43.405  4213.45   64.731  4182.66   58.507  648.859   4.9881  646.528   4.5247 2.330933 6.734517 
1 1 1    5   18    9 o  206.703   1.7497  427.491   7.2133  425.382   10.588  429.317   9.8538  206.226   2.5671  207.181   2.3781 -0.9547729 3.499301 
1 1 1    5   18   10 o  451.660   2.5253  2040.09   22.805  2010.50   31.805  2071.41   32.716  448.291   3.5474  455.029   3.5950 -6.737732 5.050530 
1 1 1    5   18   11 f  361.830   2.0958  1309.57   15.165  1314.19   21.577  1305.06   21.320  362.461   2.9765  361.200   2.9512 1.260773 4.191538 
1 1 1    5   18   12 o   72.126   2.5005   51.894   3.5688   51.033   4.6982   53.068   5.4873   71.423   3.2890   72.829   3.7673 -1.405632 5.000983 
1 1 1    5   18   13 o  408.911   2.3099  1672.62   18.889  1683.68   26.961  1661.95   26.470  410.238   3.2861  407.584   3.2472 2.653748 4.619805 
1 1 1    5   18   14 o  330.310   1.9500  1091.41   12.882  1090.79   18.226  1092.02   18.210  330.217   2.7598  330.404   2.7557 -0.1869812 3.899995 
1 1 1    5   18   15 o  339.176   1.9840  1150.81   13.458  1153.94   19.084  1147.70   18.982  339.636   2.8095  338.717   2.8020 0.9187317 3.968000 
1 1 1    5   18   16 o   46.485   3.0676   21.633   2.8515   21.932   4.0140   21.328   4.0515   46.810   4.2875   46.160   4.3885 0.6500549 6.135285 
1 1 1    5   18   17 o  302.669   1.8157  916.356   10.990  920.206   15.647  912.607   15.440  303.296   2.5794  302.042   2.5560 1.254059 3.631317 
1 1 1    5   18   18 o  201.648   1.3721  406.703   5.5333  406.889   7.8745  406.522   7.7771  201.693   1.9521  201.602   1.9288 0.9056091E-01 2.744273 
1 1 1    5   18   19 f  145.731   1.2969  212.444   3.7793  211.210   5.3882  213.639   5.3023  145.314   1.8540  146.148   1.8140 -0.8337708 2.593827 
1 1 1    5   18   20 o  153.385   1.3145  235.471   4.0192  233.594   5.9187  237.077   5.4751  152.816   1.9366  153.954   1.7782 -1.138397 2.629092 
1 1 1    5   18   21 o  176.553   1.2696  311.775   4.4828  314.319   6.3758  309.289   6.3040  177.265   1.7984  175.841   1.7925 1.423920 2.539165 
1 1 1    5   18   22 o  338.092   1.8441  1143.81   12.470  1141.26   17.628  1146.37   17.641  337.714   2.6100  338.470   2.6060 -0.7557373 3.688228 
1 1 1    5   18   23 o  123.081   1.1808  151.558   2.9055  156.582   4.1153  146.564   4.1027  125.115   1.6446  121.046   1.6947 4.069344 2.361509 
1 1 1    5   18   24 o  116.398   1.2284  135.243   2.8536  131.377   3.8897  139.749   4.1993  114.602   1.6971  118.195   1.7764 -3.593254 2.456765 
1 1 1    5   18   25 o  316.310   1.8569  1000.55   11.720  989.513   16.001  1013.32   17.214  314.438   2.5444  318.181   2.7051 -3.743225 3.713743 
1 1 1    5   18   26 o  151.604   1.1506  229.750   3.4860  234.138   5.0484  225.751   4.8193  152.986   1.6500  150.222   1.6041 2.763611 2.301178 
1 1 1    5   18   27 o   59.750   1.4068   35.806   1.6769   33.274   2.3908   38.259   2.3527   57.664   2.0730   61.836   1.9024 -4.171791 2.813611 
1 1 1    5   18   28 f   74.702   1.2109   55.831   1.8092   55.664   2.5539   56.000   2.5632   74.590   1.7120   74.814   1.7131 -0.2244110 2.421874 
1 1 1    5   18   29 o  118.854   1.0144  141.309   2.4110  140.644   3.3770  142.001   3.4434  118.569   1.4241  119.139   1.4451 -0.5699539 2.028863 
1 1 1    5   18   30 o  100.202   1.0038  100.340   2.0095   98.199   2.7669  102.730   2.9232   99.073   1.3964  101.331   1.4424 -2.258232 2.007621 
1 1 1    5   18   31 o  165.247   1.0916  273.209   3.6073  271.111   5.0635  275.372   5.1404  164.603   1.5381  165.891   1.5493 -1.287811 2.183146 
1 1 1    5   18   32 o  170.513   1.0953  290.938   3.7350  289.673   5.2600  292.225   5.3045  170.139   1.5458  170.886   1.5521 -0.7474518 2.190511 
1 1 1    5   18   33 o  162.226   1.1850  263.128   3.8222  265.944   5.7370  260.880   5.1254  162.999   1.7598  161.454   1.5873 1.544891 2.369901 
1 1 1    5   18   34 o   57.256   1.2053   32.631   1.3746   34.785   2.0606   30.904   1.8450   58.947   1.7478   55.565   1.6603 3.382397 2.410668 
1 1 1    5   18   35 o   35.647   1.5393   12.702   1.0956   12.271   1.4979   13.198   1.6065   34.999   2.1400   36.295   2.2131 -1.296288 3.078553 
1 1 1    5   18   36 o   43.896   1.2810   19.340   1.1219   20.532   1.5706   18.098   1.6032   45.282   1.7342   42.510   1.8857 2.772785 2.561920 
1 1 1    5   18   37 o  124.974   1.0223  156.351   2.5236  156.423   3.3189  156.251   3.8854  125.018   1.3274  124.930   1.5550 0.8784485E-01 2.044515 
1 1 1    5   18   38 o   56.700   0.9671   32.186   1.0965   31.692   1.5572   32.670   1.5443   56.268   1.3837   57.131   1.3515 -0.8628464 1.934269 
1 1 1    5   18   39 o  127.948   0.9160  163.863   2.3440  165.361   3.3256  162.383   3.3043  128.530   1.2937  127.367   1.2972 1.162895 1.832011 
1 1 1    5   18   40 o   14.642   2.5069   2.3120   0.7449   1.4723   1.1067   3.0075   1.0072   12.254   3.9647   17.030   3.0692 -4.775786 5.013881 
1 1 1    5   18   41 o  104.583   0.7675  109.473   1.6050  109.751   2.2525  109.186   2.2877  104.718   1.0755  104.447   1.0951 0.2715988 1.534927 
1 1 1    5   18   42 o   60.963   0.7215   37.196   0.8797   37.389   1.2472   37.004   1.2410   61.121   1.0203   60.805   1.0205 0.3154793 1.443051 
1 1 1    5   18   43 o   28.130   1.1169   7.9372   0.6279   7.6973   0.8961   8.1687   0.8801   27.710   1.6168   28.549   1.5414 -0.8391151 2.233861 
1 1 1    5   18   44 o   25.382   1.1516   6.4841   0.5821   5.8412   0.8283   7.1115   0.8182   24.131   1.7162   26.634   1.5360 -2.503380 2.303241 
1 1 1    5   18   45 o   26.685   0.9593   7.2350   0.5037   6.4577   0.7584   7.8485   0.6738   25.378   1.4942   27.991   1.2035 -2.612768 1.918613 
1 1 1    5   18   46 o   30.232   0.7825   9.1006   0.4700   9.6060   0.7143   8.7148   0.6241   30.966   1.1534   29.498   1.0579 1.467190 1.565050 
1 1 1    5   18   47 o   32.021   0.7022   10.268   0.4475   10.283   0.6668   10.256   0.6036   32.039   1.0405   32.003   0.9431 0.3630066E-01 1.404349 
1 1 1    5   18   48 o   25.107   0.7966   6.2830   0.3983   6.6785   0.5977   5.9672   0.5341   25.812   1.1578   24.401   1.0945 1.410225 1.593249 
1 1 1    5   18   49 o   33.259   0.7197   11.087   0.4390   11.088   0.8005   11.086   0.5251   33.245   1.2039   33.273   0.7890 -0.2784729E-01 1.439430 
1 1 1    5   18   50 f   28.452   0.5763   8.0418   0.3254   8.6410   0.4981   7.5956   0.4299   29.367   0.8481   27.538   0.7805 1.829628 1.152600 
1 1 1    5   18   51 o   43.507   0.4175   18.962   0.3630   18.577   0.5216   19.324   0.5054   43.077   0.6054   43.937   0.5752 -0.8601761 0.8350874 
1 1 1    5   18   52 o   46.535   0.4333   21.621   0.3960   21.350   0.5120   22.023   0.6246   46.180   0.5543   46.891   0.6660 -0.7109909 0.8665034 
1 1 1    5   18   53 o   32.790   0.2856   10.807   0.1794   10.594   0.2990   10.927   0.2243   32.533   0.4596   33.046   0.3393 -0.5136147 0.5712713 
1 1 1    5   18   54 o   24.688   0.6294   6.0912   0.3049   6.2763   0.4836   5.9692   0.3927   24.987   0.9677   24.388   0.8051 0.5992985 1.258834 
1 1 1    5   18   55 o   15.231   0.8026   2.3445   0.2420   2.3128   0.3682   2.3686   0.3210   15.130   1.2168   15.331   1.0468 -0.2017813 1.605115 
1 1 1    5   18   56 o   13.571   0.7297   1.8502   0.1970   2.1334   0.2882   1.6017   0.2700   14.547   0.9905   12.596   1.0718 1.951159 1.459385 
1 1 1    5   18   57 o   11.478   0.6305   1.3196   0.1435   1.2678   0.1894   1.3894   0.2199   11.219   0.8440   11.736   0.9368 -0.5164118 1.260900 
1 1 1    5   18   58 o   18.635   0.1779   3.4728   0.0663   3.6163   0.0951   3.3372   0.0925   19.009   0.2501   18.260   0.2532 0.7484589 0.3558534 
1 1 1    5   18   59 o   4.9245   1.4687   0.0385   0.2531  -0.1058   0.3594   0.1805   0.3565   4.4485   1.9833   5.4004   2.1669 -0.9519067 2.937477 
1 1 1    5   18   60 o   15.836   0.7722   2.5517   0.2437   2.2688   0.3339   2.8739   0.3565   14.892   1.1212   16.780   1.0622 -1.888154 1.544481 
1 1 1    5   18   61 o   5.1736   1.3822   0.2294   0.1993   0.3078   0.2617   0.1209   0.3077   5.5219   1.9250   4.8254   1.9840 0.6964779 2.764403 
1 1 1    5   18   62 o   12.625   0.7604   1.6666   0.1875   1.7449   0.2441   1.5540   0.2927   13.042   0.9357   12.209   1.1989 0.8324442 1.520815 
1 1 1    5   18   63 o   4.5663   1.3023   0.1276   0.1741   0.0692   0.2121   0.2479   0.3045   3.9182   1.6323   5.2144   2.0297 -1.296166 2.604592 
1 1 1    5   18   64 o   12.078   0.6498   1.5203   0.1531   1.5426   0.1972   1.4864   0.2430   12.242   0.8052   11.914   1.0200 0.3275461 1.299524 
1 1 1    5   18   65 o   7.3766   0.9413   0.6178   0.1320   0.6798   0.1735   0.5326   0.2034   7.9904   1.0854   6.7627   1.5382 1.227757 1.882574 
1 1 1    5   18   66 o   3.8976   1.0846   0.1344   0.1238   0.1490   0.1622   0.1141   0.1915   3.9270   1.4929   3.8682   1.5737 0.5884767E-01 2.169107 
1 1 1    5   18   67 o   2.8637   0.9304  -0.0731   0.1224  -0.0672   0.1684  -0.0797   0.1783   2.8438   1.3025   2.8835   1.3288 -0.3973651E-01 1.860727 
1 1 1    5   18   68 o   3.6475   0.9980   0.1386   0.1052   0.1767   0.1443   0.0956   0.1535   3.8940   1.4224   3.4010   1.4004 0.4929869 1.996040 
1 1 1    5   18   69 o   9.6077   0.4928   0.9825   0.0943   1.0324   0.1297   0.9266   0.1372   9.8991   0.6553   9.3163   0.7361 0.5828066 0.9855359 
1 1 1    5   18   70 o   3.1874   0.9037   0.0851   0.0919   0.0098   0.1351   0.1500   0.1254   2.7791   1.2295   3.5956   1.3247 -0.8164458 1.807359 
1 1 1    5   18   71 o   2.8998   0.8439   0.0629   0.0788   0.0644   0.1100   0.0613   0.1130   2.8996   1.1882   2.9000   1.1986 -0.3376007E-03 1.687789 
1 1 1    5   18   72 o   4.8776   0.7899   0.2857   0.0749   0.3019   0.0987   0.2636   0.1151   5.1234   0.9985   4.6318   1.2243 0.4915872 1.579829 
1 1 1    5   18   73 o   3.5918   0.7554   0.1466   0.0631   0.0717   0.0882   0.2249   0.0902   2.8048   1.0923   4.3787   1.0438 -1.573842 1.510851 
1 1 1    5   18   74 o   6.6199   0.3808   0.4540   0.0503   0.4930   0.0719   0.4167   0.0704   6.9058   0.5209   6.3340   0.5556 0.5717220 0.7616170 
1 1 1    5   18   75 o   1.9665   0.6272  -0.0249   0.0527  -0.0377   0.0757  -0.0128   0.0735   1.9093   0.8740   2.0238   0.8998 -0.1144491 1.254425 
1 1 1    5   18   76 o   2.1168   0.6341   0.0144   0.0465   0.0083   0.0670   0.0202   0.0647   2.0834   0.8945   2.1501   0.8990 -0.6670785E-01 1.268215 
1 1 1    5   19    0 o  196.881   1.7486  387.846   9.7340  387.846   9.7340  387.846   9.7340  196.881   2.4729  196.881   2.4729 0.000000 0.000000 
1 1 1    5   19    1 o  486.869   2.7782  2369.14   26.977  2338.90   36.697  2404.68   39.793  483.502   3.7949  490.236   4.0586 -6.734436 5.556392 
1 1 1    5   19    2 o  334.845   2.1074  1121.18   14.109  1106.13   19.682  1137.10   20.236  332.535   2.9594  337.156   3.0010 -4.621399 4.214721 
1 1 1    5   19    3 o   88.017   2.5994   77.675   4.5658   81.937   6.3792   73.199   6.5379   90.499   3.5244   85.535   3.8218 4.964661 5.198800 
1 1 1    5   19    4 o  215.877   1.5498  466.076   6.6912  469.237   9.5222  462.993   9.4044  216.600   2.1981  215.154   2.1855 1.445953 3.099698 
1 1 1    5   19    5 o  343.851   2.1303  1182.52   14.647  1192.76   20.960  1172.75   20.477  345.305   3.0350  342.398   2.9902 2.906982 4.260539 
1 1 1    5   19    6 o  219.281   1.9026  480.182   8.2767  487.080   12.569  474.901   10.998  220.665   2.8480  217.896   2.5236 2.769058 3.805223 
1 1 1    5   19    7 o  132.009   2.4355  174.593   6.0396  173.622   10.524  175.070   7.3750  131.725   3.9945  132.294   2.7874 -0.5689087 4.870908 
1 1 1    5   19    8 o  354.000   2.4948  1249.17   17.358  1278.37   27.343  1229.46   22.465  357.437   3.8248  350.564   3.2042 6.873138 4.989605 
1 1 1    5   19    9 o  149.680   1.9779  224.111   5.8711  224.149   8.9004  224.082   7.8117  149.688   2.9730  149.672   2.6096 0.1597595E-01 3.955832 
1 1 1    5   19   10 o  191.378   2.0155  365.748   7.6698  360.626   10.274  372.196   11.527  189.871   2.7055  192.886   2.9881 -3.014832 4.030953 
1 1 1    5   19   11 o  488.135   3.4534  2385.81   32.798  2387.17   41.804  2383.63   52.896  488.379   4.2799  487.891   5.4209 0.4878845 6.906774 
1 1 1    5   19   12 o  509.925   3.3933  2601.52   34.218  2592.32   45.099  2614.02   52.529  508.904   4.4310  510.946   5.1403 -2.041412 6.786546 
1 1 1    5   19   13 o  311.478   2.2376  970.628   13.939  963.809   19.616  977.583   19.810  310.373   3.1600  312.583   3.1687 -2.209473 4.475118 
1 1 1    5   19   14 o  298.457   1.8513  890.350   11.029  879.585   15.091  902.691   16.158  296.526   2.5447  300.389   2.6896 -3.863190 3.702577 
1 1 1    5   19   15 o  222.731   1.5109  496.240   6.7304  493.381   9.5317  499.082   9.5049  222.092   2.1459  223.371   2.1276 -1.279785 3.021846 
1 1 1    5   19   16 o  385.038   2.1310  1482.34   16.378  1466.72   22.413  1500.25   23.991  382.869   2.9270  387.207   3.0979 -4.338043 4.262006 
1 1 1    5   19   17 o  105.514   1.4612  111.370   3.0718  111.399   4.1667  111.336   4.5464  105.530   1.9742  105.497   2.1547 0.3308105E-01 2.922365 
1 1 1    5   19   18 o  447.491   2.4758  2004.06   22.154  2030.69   31.704  1978.64   30.969  450.393   3.5196  444.589   3.4829 5.803986 4.951610 
1 1 1    5   19   19 o  233.861   1.5159  547.429   7.0840  554.837   9.8554  539.510   10.189  235.501   2.0924  232.221   2.1939 3.280441 3.031742 
1 1 1    5   19   20 o  249.939   1.9256  624.141   9.5692  616.067   12.816  634.312   14.385  248.124   2.5826  251.753   2.8570 -3.628616 3.851277 
1 1 1    5   19   21 o  150.003   1.2156  225.138   3.6459  227.962   5.1135  222.218   5.1997  150.961   1.6936  149.046   1.7443 1.915436 2.431281 
1 1 1    5   19   22 o  219.292   1.4303  481.178   6.2699  479.118   9.0025  483.117   8.7372  218.835   2.0569  219.749   1.9880 -0.9149475 2.860612 
1 1 1    5   19   23 o   51.221   1.7971   26.265   1.8394   27.598   2.6100   24.950   2.5928   52.513   2.4851   49.928   2.5965 2.585083 3.594143 
1 1 1    5   19   24 o  164.588   1.1564  271.102   3.8011  272.987   5.2458  269.017   5.5153  165.193   1.5878  163.983   1.6817 1.209488 2.312812 
1 1 1    5   19   25 o  185.530   1.2569  343.943   4.6517  338.500   6.3310  350.330   6.8575  183.940   1.7210  187.121   1.8324 -3.180695 2.513816 
1 1 1    5   19   26 o  122.202   1.0641  149.394   2.6006  149.833   3.6718  148.952   3.6837  122.382   1.5001  122.021   1.5094 0.3608932 2.128105 
1 1 1    5   19   27 o   93.604   1.0722   87.710   2.0060   90.276   2.8183   85.076   2.8558   94.993   1.4834   92.215   1.5484 2.778114 2.144351 
1 1 1    5   19   28 o  169.330   1.0810  286.661   3.6583  292.303   5.2948  281.508   5.0603  170.922   1.5489  167.739   1.5084 3.183273 2.162031 
1 1 1    5   19   29 o   26.883   2.1675   7.2380   1.1622   8.0037   1.6722   6.5226   1.6163   28.259   2.9586   25.506   3.1685 2.752506 4.335070 
1 1 1    5   19   30 o  137.873   0.9614  190.187   2.6509  188.143   3.7426  192.245   3.7553  137.129   1.3646  138.616   1.3546 -1.487274 1.922761 
1 1 1    5   19   31 o   82.240   0.9161   67.618   1.5056   68.877   2.1809   66.472   2.0811   82.970   1.3143   81.510   1.2766 1.460281 1.832204 
1 1 1    5   19   32 o   22.790   2.1688   5.2544   0.9798   4.5872   1.4130   5.8724   1.3600   21.379   3.3046   24.201   2.8097 -2.822380 4.337586 
1 1 1    5   19   33 o   27.372   1.7400   7.5355   0.9491   7.0770   1.3738   7.9541   1.3127   26.570   2.5853   28.174   2.3297 -1.604881 3.480070 
1 1 1    5   19   34 o   41.428   1.2390   17.258   1.0112   16.747   1.5595   17.628   1.3283   40.892   1.9069   41.964   1.5826 -1.072159 2.478096 
1 1 1    5   19   35 o   37.379   1.2237   13.997   0.9130   13.886   1.3309   14.097   1.2549   37.237   1.7871   37.522   1.6722 -0.2851486 2.447384 
1 1 1    5   19   36 o  163.731   1.0008  268.432   3.2752  265.434   4.7003  271.262   4.5662  162.839   1.4432  164.623   1.3869 -1.784561 2.001584 
1 1 1    5   19   37 o   24.883   1.7528   6.2057   0.8718   5.9815   1.2099   6.4477   1.2572   24.416   2.4777   25.349   2.4798 -0.9334335 3.505507 
1 1 1    5   19   38 o   99.166   0.8102   98.535   1.6019  100.010   2.1900   96.838   2.3493   99.968   1.0953   98.364   1.1942 1.604790 1.620428 
1 1 1    5   19   39 o   31.067   1.2862   9.6765   0.7988   9.3575   1.1309   9.9943   1.1286   30.555   1.8506   31.580   1.7869 -1.025024 2.572459 
1 1 1    5   19   40 o   36.578   1.0040   13.399   0.7329   13.418   1.0722   13.382   1.0042   36.601   1.4647   36.555   1.3735 0.4603577E-01 2.007960 
1 1 1    5   19   41 f   54.109   0.7489   29.252   0.8093   30.265   1.1833   28.362   1.1094   54.987   1.0760   53.231   1.0420 1.755402 1.497844 
1 1 1    5   19   42 o   93.447   0.7545   87.040   1.4015   84.194   1.8679   90.706   2.1201   91.711   1.0184   95.183   1.1137 -3.471428 1.509082 
1 1 1    5   19   43 o   26.126   1.1125   6.8578   0.5797   6.6348   0.8439   7.0569   0.7976   25.720   1.6406   26.532   1.5030 -0.8118858 2.225023 
1 1 1    5   19   44 o   72.398   0.6171   52.453   0.8935   51.543   1.2542   53.391   1.2732   71.760   0.8739   73.036   0.8716 -1.275650 1.234255 
1 1 1    5   19   45 o   50.435   0.6512   25.459   0.6524   25.391   0.8726   25.544   0.9823   50.363   0.8663   50.507   0.9724 -0.1443672 1.302332 
1 1 1    5   19   46 o   13.229   1.8041   1.7978   0.4666   2.1717   0.6785   1.4623   0.6426   14.672   2.3121   11.785   2.7701 2.886619 3.608255 
1 1 1    5   19   47 o   76.439   0.5670   58.484   0.8666   59.156   1.2412   57.845   1.2104   76.867   0.8074   76.011   0.7962 0.8550186 1.133934 
1 1 1    5   19   48 o   87.795   0.6712   77.168   1.1552   77.579   1.8266   76.894   1.4914   87.972   1.0382   87.618   0.8511 0.3545456 1.342437 
1 1 1    5   19   49 o   48.586   0.5409   23.674   0.5239   23.251   0.7693   24.040   0.7154   48.177   0.7984   48.995   0.7301 -0.8180656 1.081869 
1 1 1    5   19   50 o   34.007   0.5163   11.510   0.3471   12.049   0.5385   11.128   0.4539   34.679   0.7765   33.335   0.6808 1.344471 1.032650 
1 1 1    5   19   51 o   11.777   1.5751   1.5224   0.3417   1.7185   0.4280   1.1774   0.5676   13.044   1.6405   10.510   2.6892 2.533682 3.150109 
1 1 1    5   19   52 o   7.6478   1.5807   0.6108   0.2567   0.6007   0.3742   0.6198   0.3529   7.6101   2.2804   7.6854   2.1895 -0.7532883E-01 3.161327 
1 1 1    5   19   53 o   23.059   0.4117   5.3844   0.1797   5.1465   0.3050   5.5109   0.2225   22.657   0.6732   23.460   0.4741 -0.8033333 0.8233691 
1 1 1    5   19   54 o   31.559   0.3302   9.9268   0.1861   9.8686   0.2182   10.082   0.3563   31.401   0.3475   31.717   0.5617 -0.3161774 0.6604731 
1 1 1    5   19   55 o   16.616   0.7252   2.7902   0.2372   2.7558   0.3685   2.8145   0.3098   16.516   1.1157   16.717   0.9266 -0.2013702 1.450360 
1 1 1    5   19   56 o   19.977   0.4937   4.0252   0.1952   3.9019   0.2960   4.1201   0.2596   19.698   0.7513   20.257   0.6408 -0.5588417 0.9874212 
1 1 1    5   19   57 o   17.345   0.4424   3.0025   0.1513   3.1455   0.2370   2.9041   0.1966   17.685   0.6699   17.005   0.5780 0.6797638 0.8847846 
1 1 1    5   19   58 o   3.8385   1.1352   0.0376   0.1461   0.0214   0.2074   0.0536   0.2058   3.7689   1.5942   3.9081   1.6166 -0.1392252 2.270450 
1 1 1    5   19   59 o   13.132   0.5114   1.6889   0.1033   1.8236   0.2472   1.6604   0.1138   13.402   0.9222   12.863   0.4422 0.5387669 1.022729 
1 1 1    5   19   60 o   7.0826   1.4698   0.5606   0.2230   0.6464   0.3191   0.4787   0.3118   7.5668   2.0556   6.5985   2.1015 0.9682689 2.939694 
1 1 1    5   19   61 o   16.813   0.5947   2.8905   0.1965   2.9191   0.2560   2.8496   0.3065   16.947   0.7553   16.679   0.9188 0.2675991 1.189407 
1 1 1    5   19   62 o   8.6742   1.0329   0.8352   0.1690   0.9006   0.2195   0.7400   0.2648   9.2643   1.1849   8.0840   1.6921 1.180305 2.065726 
1 1 1    5   19   63 o   12.789   0.7030   1.7567   0.1674   1.8634   0.2068   1.5538   0.2851   13.477   0.7673   12.101   1.1781 1.376292 1.405952 
1 1 1    5   19   64 o   12.968   0.5599   1.7120   0.1435   1.5764   0.1867   1.9082   0.2245   12.369   0.7546   13.568   0.8274 -1.199142 1.119810 
1 1 1    5   19   65 o   5.2851   1.1156   0.3370   0.1281   0.3756   0.1681   0.2836   0.1976   5.6491   1.4732   4.9212   1.6758 0.7279358 2.231275 
1 1 1    5   19   66 o   10.323   0.5602   1.1172   0.1138   1.1164   0.1487   1.1182   0.1770   10.362   0.7173   10.285   0.8606 0.7769871E-01 1.120339 
1 1 1    5   19   67 o   10.383   0.5084   1.1345   0.1037   1.1340   0.1349   1.1352   0.1623   10.430   0.6465   10.337   0.7849 0.9351540E-01 1.016846 
1 1 1    5   19   68 o   3.1346   0.9364   0.0686   0.1010   0.0824   0.1387   0.0530   0.1475   3.1896   1.3236   3.0796   1.3249 0.1100638 1.872796 
1 1 1    5   19   69 o   5.5131   0.8274   0.3670   0.0884   0.4048   0.1222   0.3254   0.1281   5.8922   1.0768   5.1339   1.2564 0.7583036 1.654724 
1 1 1    5   19   70 o   3.0191   0.8756   0.0722   0.0849   0.0509   0.1225   0.0919   0.1177   2.9015   1.2261   3.1367   1.2503 -0.2351909 1.751162 
1 1 1    5   19   71 o   2.3430   0.7505  -0.0267   0.0755  -0.0288   0.1060  -0.0244   0.1077   2.3234   1.0545   2.3625   1.0681 -0.3913164E-01 1.500903 
1 1 1    5   19   72 o   2.5422   0.7639   0.0180   0.0709   0.0692   0.0959  -0.0433   0.1051   2.8380   1.1295   2.2464   1.0289 0.5915892 1.527864 
1 1 1    5   19   73 o   3.4138   0.7689   0.1354   0.0595   0.1531   0.0843   0.1178   0.0839   3.6050   1.0826   3.2227   1.0921 0.3823035 1.537785 
1 1 1    5   19   74 o   2.9193   0.7268   0.0914   0.0529   0.0957   0.0756   0.0873   0.0740   2.9667   1.0346   2.8719   1.0212 0.9475064E-01 1.453665 
1 1 1    5   19   75 o   2.4740   0.6626   0.0482   0.0480   0.0030   0.0690   0.0903   0.0667   2.0715   0.8989   2.8764   0.9736 -0.8049147 1.325111 
1 1 1    5   20    0 o  335.097   2.0720  1123.38   19.635  1123.38   19.635  1123.38   19.635  335.097   2.9303  335.097   2.9303 0.000000 0.000000 
1 1 1    5   20    1 o  141.279   1.7161  199.167   4.8051  203.178   7.3370  196.154   6.3583  142.519   2.5740  140.038   2.2702 2.480591 3.432138 
1 1 1    5   20    2 o  224.676   1.7204  504.924   7.7294  505.353   11.034  504.512   10.831  224.769   2.4545  224.583   2.4113 0.1860352 3.440825 
1 1 1    5   20    3 o  111.680   1.9377  124.813   4.3038  124.331   6.4303  125.204   5.7925  111.482   2.8840  111.877   2.5888 -0.3945770 3.875470 
1 1 1    5   20    4 o  342.821   2.2339  1175.73   15.315  1181.18   21.845  1170.47   21.477  343.601   3.1789  342.041   3.1395 1.559753 4.467880 
1 1 1    5   20    5 o  227.505   1.7269  517.736   7.8577  517.731   11.130  517.741   11.095  227.504   2.4462  227.507   2.4383 -0.2441406E-02 3.453874 
1 1 1    5   20    6 o  109.907   2.0430  120.417   4.4138  123.128   6.9481  118.583   5.7152  110.936   3.1316  108.877   2.6246 2.058769 4.086002 
1 1 1    5   20    7 o   52.982   3.0261   28.071   3.2007   28.515   4.6861   27.682   4.3820   53.373   4.3899   52.590   4.1662 0.7832184 6.052160 
1 1 1    5   20    8 o  279.422   1.9235  780.961   10.748  774.982   15.050  787.184   15.354  278.332   2.7035  280.513   2.7368 -2.181366 3.846969 
1 1 1    5   20    9 o  518.907   3.1849  2695.50   33.052  2710.23   46.997  2681.07   46.491  520.309   4.5163  517.506   4.4918 2.803162 6.369708 
1 1 1    5   20   10 o  138.530   1.7708  191.559   4.8121  189.875   6.2127  194.084   7.6080  137.775   2.2546  139.284   2.7311 -1.508865 3.541513 
1 1 1    5   20   11 o  305.619   2.0867  934.731   12.728  937.700   17.461  931.363   18.594  306.142   2.8517  305.095   3.0472 1.047119 4.173489 
1 1 1    5   20   12 f  223.887   1.5271  501.098   6.8250  496.493   9.3504  506.348   9.9849  222.788   2.0985  224.985   2.2190 -2.196121 3.054128 
1 1 1    5   20   13 o  321.966   1.9985  1036.33   12.772  1044.54   19.321  1029.96   17.020  323.087   2.9901  320.846   2.6524 2.240173 3.996999 
1 1 1    5   20   14 o  203.838   1.4866  414.433   6.0227  426.198   9.0919  405.235   8.0396  206.405   2.2024  201.272   1.9972 5.133011 2.973145 
1 1 1    5   20   15 o  171.427   1.3155  293.872   4.5080  291.201   6.2654  296.740   6.4910  170.620   1.8361  172.234   1.8844 -1.613556 2.630960 
1 1 1    5   20   16 o  350.136   1.9088  1226.62   13.365  1213.76   18.744  1239.93   19.063  348.270   2.6910  352.003   2.7078 -3.733459 3.817567 
1 1 1    5   20   17 o  160.489   1.4720  257.920   4.7071  254.794   6.9429  260.579   6.4034  159.585   2.1753  161.393   1.9838 -1.807816 2.944032 
1 1 1    5   20   18 o  359.355   1.9403  1292.38   13.945  1292.57   19.762  1292.18   19.681  359.382   2.7495  359.328   2.7386 0.5325317E-01 3.880689 
1 1 1    5   20   19 o  147.045   1.3318  216.185   3.9154  220.869   5.6303  211.798   5.4486  148.587   1.8946  145.504   1.8723 3.082397 2.663670 
1 1 1    5   20   20 o  156.109   1.1820  243.550   3.6828  247.291   5.4035  240.305   5.0328  157.226   1.7184  154.992   1.6236 2.233643 2.364067 
1 1 1    5   20   21 o  115.224   1.2242  132.964   2.8180  128.591   4.0371  137.119   3.9353  113.373   1.7805  117.075   1.6807 -3.701767 2.448413 
1 1 1    5   20   22 o   72.409   1.3062   52.331   1.8879   54.373   2.7770   50.577   2.5743   73.718   1.8836   71.099   1.8104 2.618393 2.612499 
1 1 1    5   20   23 o  177.077   1.1793  313.601   4.1727  311.346   5.7696  316.074   6.0421  176.411   1.6353  177.742   1.6997 -1.331223 2.358605 
1 1 1    5   20   24 o  186.108   1.1669  346.527   4.3430  346.888   6.1814  346.176   6.1032  186.203   1.6598  186.013   1.6405 0.1901398 2.333750 
1 1 1    5   20   25 o  116.093   1.0517  134.975   2.4368  137.196   3.3555  132.498   3.5446  117.106   1.4327  115.080   1.5400 2.026352 2.103398 
1 1 1    5   20   26 o  142.986   1.0285  204.588   2.9405  200.812   4.1693  208.325   4.1479  141.673   1.4715  144.300   1.4372 -2.627762 2.056901 
1 1 1    5   20   27 o  120.222   0.9262  144.600   2.2269  144.107   3.1533  145.091   3.1453  120.017   1.3137  120.427   1.3059 -0.4096680 1.852337 
1 1 1    5   20   28 o  118.953   0.9047  141.553   2.1521  142.478   3.0649  140.652   3.0225  119.336   1.2842  118.570   1.2746 0.7667923 1.809314 
1 1 1    5   20   29 o  113.314   0.8803  128.455   1.9949  129.413   2.8344  127.514   2.8084  113.733   1.2461  112.895   1.2438 0.8376236 1.760595 
1 1 1    5   20   30 o   40.552   1.3027   16.476   1.0556   16.061   1.5125   16.869   1.4740   40.053   1.8881   41.050   1.7954 -0.9972267 2.605477 
1 1 1    5   20   31 o  129.075   0.8705  166.614   2.2461  169.121   3.2371  164.286   3.1191  130.010   1.2450  128.139   1.2171 1.870361 1.741019 
1 1 1    5   20   32 o   87.181   0.8104   76.022   1.4126   77.015   2.0260   75.082   1.9706   87.735   1.1546   86.627   1.1374 1.107704 1.620762 
1 1 1    5   20   33 o   85.239   0.7998   72.644   1.3628   70.906   1.8932   74.513   1.9634   84.182   1.1245   86.296   1.1376 -2.114265 1.599545 
1 1 1    5   20   34 o   74.721   0.8101   55.851   1.2076   56.099   1.7735   55.636   1.6488   74.875   1.1843   74.568   1.1056 0.3069687 1.620169 
1 1 1    5   20   35 o   17.556   2.4154   2.9911   0.8197   4.4415   1.3170   2.0738   1.0473   21.021   3.1325   14.091   3.6775 6.929617 4.830838 
1 1 1    5   20   36 o  119.244   0.7781  142.250   1.8553  144.247   2.6579  140.352   2.5908  120.060   1.1069  118.429   1.0938 1.631325 1.556197 
1 1 1    5   20   37 o   95.420   0.7317   91.115   1.3962   92.350   1.9753   89.883   1.9737   96.067   1.0281   94.774   1.0413 1.293083 1.463308 
1 1 1    5   20   38 o  115.850   0.7602  134.292   1.7598  133.617   2.4358  135.030   2.5453  115.548   1.0540  116.153   1.0957 -0.6054688 1.520352 
1 1 1    5   20   39 o   33.979   1.1349   11.564   0.7709   11.053   1.0786   12.098   1.1022   33.212   1.6238   34.747   1.5861 -1.535606 2.269888 
1 1 1    5   20   40 f   57.628   0.7708   33.219   0.8881   34.487   1.2757   32.027   1.2371   58.694   1.0867   56.562   1.0936 2.132252 1.541685 
1 1 1    5   20   41 o   16.642   2.0210   2.8476   0.6528   2.4311   0.9164   3.2766   0.9301   15.244   3.1134   18.040   2.5778 -2.795881 4.042062 
1 1 1    5   20   42 o   51.417   0.6926   26.464   0.7120   26.406   0.9938   26.525   1.0207   51.360   0.9675   51.474   0.9915 -0.1142921 1.385296 
1 1 1    5   20   43 o   13.794   2.0353   2.0265   0.5514   1.4050   0.8092   2.5653   0.7534   11.627   3.3164   15.961   2.3603 -4.333359 4.070585 
1 1 1    5   20   44 f   10.451   2.2158   1.0042   0.5274   1.7210   0.8086   0.4734   0.6959   12.772   3.1750   8.1305   3.0917 4.641917 4.431666 
1 1 1    5   20   45 o   15.595   1.5253   2.4934   0.4671   2.1493   0.6981   2.7723   0.6285   14.590   2.3923   16.600   1.8930 -2.009851 3.050670 
1 1 1    5   20   46 o   36.591   0.7128   13.386   0.5187   13.674   0.7798   13.158   0.6946   36.939   1.0555   36.242   0.9582 0.6971245 1.425602 
1 1 1    5   20   47 o   71.431   0.6858   50.633   0.9448   53.016   1.5748   49.293   1.1810   72.712   1.0829   70.151   0.8417 2.561317 1.371561 
1 1 1    5   20   48 o   48.026   0.5727   23.154   0.5454   22.746   0.8233   23.473   0.7281   47.643   0.8641   48.410   0.7520 -0.7675972 1.145466 
1 1 1    5   20   49 o   51.892   0.5170   26.979   0.5364   26.701   0.7657   27.247   0.7517   51.629   0.7415   52.156   0.7206 -0.5272751 1.034004 
1 1 1    5   20   50 o   15.818   1.3852   2.3543   0.4133   2.0255   0.4948   3.1134   0.7517   14.148   1.7485   17.489   2.1490 -3.340425 2.770494 
1 1 1    5   20   51 o   32.801   0.4727   10.782   0.3099   10.799   0.4474   10.766   0.4296   32.825   0.6815   32.777   0.6553 0.4810333E-01 0.9454318 
1 1 1    5   20   52 o   30.658   0.3940   9.3705   0.2374   9.6545   0.3747   9.1802   0.3068   31.039   0.6035   30.277   0.5066 0.7628498 0.7879547 
1 1 1    5   20   53 o   21.276   0.4102   4.5808   0.1666   4.3902   0.2781   4.6874   0.2081   20.920   0.6647   21.633   0.4809 -0.7125721 0.8203864 
1 1 1    5   20   54 o   12.223   0.8126   1.4830   0.1939   1.3918   0.2455   1.6342   0.3161   11.744   1.0453   12.702   1.2444 -0.9578753 1.625237 
1 1 1    5   20   55 o   17.190   0.4039   2.9231   0.1306   2.8458   0.1585   3.0862   0.2303   16.851   0.4702   17.530   0.6569 -0.6788292 0.8078663 
1 1 1    5   20   56 o   13.162   0.7710   1.7216   0.2008   2.0682   0.3112   1.4742   0.2629   14.274   1.0900   12.051   1.0907 2.222892 1.542037 
1 1 1    5   20   57 o   8.9220   1.0387   0.8459   0.1777   0.7325   0.2640   0.9399   0.2404   8.2601   1.6562   9.5839   1.2539 -1.323867 2.077338 
1 1 1    5   20   58 o   20.761   0.4135   4.5027   0.1546   3.9435   0.2802   4.7477   0.1854   19.769   0.7086   21.754   0.4262 -1.984518 0.8269088 
1 1 1    5   20   59 o   12.355   0.5978   1.6134   0.1355   1.3792   0.2357   1.7291   0.1656   11.616   1.0146   13.093   0.6325 -1.477048 1.195648 
1 1 1    5   20   60 o   4.4729   1.1567   0.1890   0.1332   0.0931   0.2415   0.2309   0.1597   4.2657   1.7564   4.6801   1.5055 -0.4143696 2.313347 
1 1 1    5   20   61 o   9.8644   0.3873   0.9629   0.0411   0.9592   0.0427   1.0076   0.1478   9.7857   0.2183   9.9431   0.7432 -0.1573448 0.7746421 
1 1 1    5   20   62 o   5.6106   1.2499   0.3655   0.1580   0.4078   0.2103   0.3107   0.2394   5.9286   1.6904   5.2926   1.8417 0.6360459 2.499896 
1 1 1    5   20   63 o   4.6849   1.2056   0.2303   0.1454   0.2050   0.1926   0.2639   0.2217   4.4641   1.6418   4.9056   1.7658 -0.4414372 2.411117 
1 1 1    5   20   64 o   3.7682   1.0904   0.0974   0.1295   0.0777   0.1710   0.1240   0.1985   3.5669   1.4744   3.9696   1.6068 -0.4026799 2.180769 
1 1 1    5   20   65 o   12.580   0.4760   1.6529   0.1178   1.7515   0.1564   1.5238   0.1791   13.060   0.5988   12.099   0.7400 0.9615765 0.9519253 
1 1 1    5   20   66 o   12.774   0.4255   1.6917   0.1068   1.7017   0.1392   1.6773   0.1667   12.862   0.5411   12.686   0.6568 0.1757002 0.8510197 
1 1 1    5   20   67 o   11.346   0.4344   1.3511   0.0967   1.3660   0.1256   1.3294   0.1514   11.475   0.5471   11.216   0.6749 0.2598591 0.8688315 
1 1 1    5   20   68 o   4.6091   0.9349   0.2696   0.0924   0.3223   0.1294   0.2147   0.1321   5.0962   1.2722   4.1220   1.3702 0.9742517 1.869776 
1 1 1    5   20   69 o   7.9912   0.5139   0.6809   0.0821   0.6469   0.1159   0.7151   0.1162   7.7787   0.7448   8.2038   0.7082 -0.4251194 1.027770 
1 1 1    5   20   70 o   4.6189   0.8350   0.2605   0.0779   0.2271   0.1126   0.2911   0.1079   4.2884   1.2420   4.9495   1.1164 -0.6611061 1.669976 
1 1 1    5   20   71 o   2.9966   0.8152   0.0879   0.0689   0.0801   0.0987   0.0953   0.0961   2.9403   1.1534   3.0528   1.1524 -0.1124852 1.630455 
1 1 1    5   20   72 o   3.0819   0.8006   0.1009   0.0648   0.1064   0.0871   0.0941   0.0971   3.1163   1.1080   3.0475   1.1561 0.6878805E-01 1.601268 
1 1 1    5   20   73 o   2.5884   0.7419   0.0481   0.0603   0.0643   0.0806   0.0276   0.0907   2.6879   1.0447   2.4889   1.0536 0.1990004 1.483769 
1 1 1    5   20   74 o   2.7800   0.6943   0.0806   0.0488   0.0603   0.0704   0.0994   0.0678   2.5740   0.9821   2.9860   0.9818 -0.4119923 1.388679 
1 1 1    5   21    0 o   9.0467   4.4984  -3.9533   4.1719  -3.9533   4.1719  -3.9533   4.1719   9.0467   6.3617   9.0467   6.3617 0.000000 0.000000 
1 1 1    5   21    1 o   69.416   2.4287   48.139   3.3661   44.350   4.6654   52.252   4.8614   66.571   3.5041   72.261   3.3638 -5.689964 4.857327 
1 1 1    5   21    2 o  146.358   2.1567  214.362   6.3091  224.158   8.9586  204.723   8.8866  149.677   2.9926  143.038   3.1064 6.638855 4.313400 
1 1 1    5   21    3 o  472.493   2.9362  2234.94   27.747  2235.72   39.144  2234.15   39.336  472.578   4.1416  472.409   4.1633 0.1687622 5.872472 
1 1 1    5   21    4 o  305.595   1.9327  934.330   11.812  933.122   16.656  935.552   16.755  305.397   2.7269  305.793   2.7396 -0.3966980 3.865388 
1 1 1    5   21    5 o  158.548   1.7445  252.808   5.4502  259.788   7.1770  243.300   8.3768  161.153   2.2268  155.943   2.6859 5.209717 3.488908 
1 1 1    5   21    6 f  255.040   1.4867  650.578   7.5823  655.628   10.817  645.701   10.631  256.012   2.1127  254.068   2.0922 1.944901 2.973320 
1 1 1    5   21    7 o  131.502   1.3599  172.740   3.5633  175.614   5.2920  170.356   4.8197  132.500   1.9970  130.504   1.8466 1.995941 2.719869 
1 1 1    5   21    8 f   80.223   1.6748   64.471   2.6806   65.741   3.6853   63.045   3.9062   81.065   2.2731   79.382   2.4604 1.682892 3.349672 
1 1 1    5   21    9 o  237.507   1.6427  562.325   7.6852  552.989   9.9952  575.826   12.020  235.113   2.1256  239.901   2.5051 -4.788055 3.285419 
1 1 1    5   21   10 o  169.397   1.9035  286.680   6.4206  291.865   9.5779  282.449   8.6525  170.781   2.8042  168.013   2.5749 2.768005 3.807050 
1 1 1    5   21   11 o  177.662   1.2410  315.674   4.4085  313.603   6.1542  317.858   6.3181  177.064   1.7379  178.260   1.7722 -1.196289 2.482075 
1 1 1    5   21   12 o  142.387   1.2290  202.893   3.4975  199.939   5.0184  205.684   4.8770  141.378   1.7748  143.397   1.7005 -2.018646 2.458007 
1 1 1    5   21   13 o  302.910   1.6306  918.034   9.8788  918.744   13.990  917.329   13.951  303.027   2.3084  302.794   2.3038 0.2332153 3.261297 
1 1 1    5   21   14 o  280.773   1.5344  788.627   8.6154  782.379   12.086  795.082   12.284  279.643   2.1610  281.903   2.1788 -2.259949 3.068728 
1 1 1    5   21   15 o   31.580   2.9133   9.9645   1.8346   8.9376   2.5295   11.104   2.6649   29.867   4.2347   33.294   4.0020 -3.427387 5.826578 
1 1 1    5   21   16 o  147.444   1.1372  217.456   3.3520  217.240   4.6695  217.687   4.8147  147.369   1.5843  147.519   1.6319 -0.1502533 2.274420 
1 1 1    5   21   17 o   44.931   1.9310   20.247   1.7306   21.908   2.4437   18.576   2.4513   46.785   2.6116   43.077   2.8452 3.707943 3.862086 
1 1 1    5   21   18 o  206.387   1.2319  426.117   5.0850  429.483   7.2203  422.805   7.1626  207.196   1.7424  205.578   1.7421 1.617249 2.463881 
1 1 1    5   21   19 o  171.315   1.2642  293.623   4.3284  293.391   6.0083  293.874   6.2408  171.247   1.7543  171.384   1.8207 -0.1378021 2.528333 
1 1 1    5   21   20 o  143.800   1.1183  207.325   3.1996  211.732   4.3366  202.060   4.7400  145.484   1.4904  142.116   1.6677 3.368301 2.236601 
1 1 1    5   21   21 o  107.453   1.1759  115.838   2.5087  118.382   3.3721  112.685   3.7542  108.781   1.5500  106.124   1.7688 2.656654 2.351789 
1 1 1    5   21   22 o  252.260   1.4273  636.093   7.1605  643.864   10.739  629.873   9.6078  253.636   2.1171  250.885   1.9148 2.751114 2.854529 
1 1 1    5   21   23 o  143.181   1.0361  205.122   2.9595  205.389   4.0464  204.815   4.3397  143.283   1.4120  143.078   1.5166 0.2052917 2.072130 
1 1 1    5   21   24 o  247.873   1.3355  614.942   6.6209  615.607   9.3852  614.283   9.3416  248.006   1.8921  247.740   1.8854 0.2660522 2.671089 
1 1 1    5   21   25 f   26.235   2.2419   6.9092   1.1741   7.4037   1.6616   6.4161   1.6592   27.176   3.0571   25.294   3.2799 1.882059 4.483745 
1 1 1    5   21   26 o  150.196   0.9730  225.712   2.9229  225.622   4.1350  225.801   4.1322  150.166   1.3768  150.226   1.3753 -0.5984497E-01 1.946062 
1 1 1    5   21   27 o   41.025   1.4055   16.855   1.1522   16.746   1.6620   16.956   1.5988   40.896   2.0320   41.153   1.9424 -0.2573395 2.811081 
1 1 1    5   21   28 o   62.716   1.0294   39.385   1.2903   40.410   1.8093   38.324   1.8407   63.548   1.4236   61.884   1.4872 1.663971 2.058780 
1 1 1    5   21   29 o   71.009   0.8950   50.410   1.2701   51.470   1.8387   49.443   1.7565   71.721   1.2818   70.296   1.2494 1.425117 1.789984 
1 1 1    5   21   30 o   69.083   0.8744   47.763   1.2077   46.339   1.7068   49.190   1.7092   68.051   1.2541   70.115   1.2189 -2.063545 1.748811 
1 1 1    5   21   31 o  117.788   0.8308  138.820   1.9571  139.244   2.7790  138.402   2.7568  117.966   1.1779  117.609   1.1720 0.3567047 1.661627 
1 1 1    5   21   32 o   64.462   0.8554   41.580   1.1025   41.659   1.5803   41.505   1.5388   64.521   1.2246   64.403   1.1947 0.1183090 1.710806 
1 1 1    5   21   33 o   44.158   1.0171   19.504   0.8978   20.007   1.2951   19.038   1.2457   44.705   1.4485   43.610   1.4282 1.095428 2.034192 
1 1 1    5   21   34 o  110.824   0.7870  122.930   1.7436  122.027   2.4985  123.786   2.4343  110.426   1.1313  111.221   1.0943 -0.7954330 1.573983 
1 1 1    5   21   35 o  115.214   0.7713  132.840   1.7772  131.755   2.5089  133.932   2.5179  114.742   1.0933  115.687   1.0882 -0.9446564 1.542560 
1 1 1    5   21   36 o   73.818   0.7251   54.519   1.0698   54.815   1.5422   54.245   1.4853   74.010   1.0419   73.626   1.0087 0.3843079 1.450145 
1 1 1    5   21   37 o   41.487   0.9049   17.163   0.7488   18.163   1.1097   16.326   1.0145   42.591   1.3027   40.382   1.2562 2.209530 1.809700 
1 1 1    5   21   38 o   75.297   0.6928   56.742   1.0429   56.715   1.4544   56.770   1.4964   75.279   0.9660   75.314   0.9935 -0.3507233E-01 1.385664 
1 1 1    5   21   39 o   54.995   0.7347   30.282   0.8077   30.488   1.1258   30.064   1.1594   55.189   1.0200   54.801   1.0578 0.3871765 1.469472 
1 1 1    5   21   40 o  102.489   0.6745  105.042   1.3817  107.728   1.9995  102.588   1.9114  103.740   0.9637  101.237   0.9440 2.503410 1.349049 
1 1 1    5   21   41 o   52.682   0.6932   27.841   0.7287   26.707   1.0525   28.884   1.0100   51.648   1.0189   53.716   0.9401 -2.068386 1.386378 
1 1 1    5   21   42 o   57.990   0.7384   33.684   0.8559   33.493   1.2285   33.864   1.1932   57.829   1.0622   58.152   1.0259 -0.3228302 1.476702 
1 1 1    5   21   43 o   52.956   0.7459   28.028   0.7886   29.138   1.1574   27.067   1.0774   53.930   1.0730   51.981   1.0363 1.948933 1.491756 
1 1 1    5   21   44 o   61.914   0.7118   38.385   0.8797   38.153   1.2056   38.649   1.2867   61.717   0.9767   62.110   1.0358 -0.3936920 1.423662 
1 1 1    5   21   45 o   18.480   1.4562   3.5598   0.5200   2.8048   0.7857   4.1482   0.6936   16.654   2.3590   20.307   1.7078 -3.653315 2.912326 
1 1 1    5   21   46 o   46.544   0.6404   21.704   0.5922   21.742   0.8907   21.674   0.7927   46.575   0.9562   46.514   0.8521 0.6184006E-01 1.280785 
1 1 1    5   21   47 o   28.967   0.6965   8.4399   0.4022   7.9989   0.5829   8.8408   0.5556   28.239   1.0320   29.696   0.9356 -1.457096 1.392951 
1 1 1    5   21   48 o   34.169   0.5725   11.717   0.3903   11.425   0.5676   11.978   0.5377   33.763   0.8405   34.576   0.7776 -0.8130035 1.145040 
1 1 1    5   21   49 o   55.811   0.4986   31.230   0.5532   31.381   0.7432   31.043   0.8283   55.968   0.6640   55.653   0.7441 0.3154716 0.9972864 
1 1 1    5   21   50 o   6.3477   1.6444   0.3078   0.2800   0.5010   0.4106   0.1398   0.3829   7.1810   2.4156   5.5144   2.2319 1.666587 3.288874 
1 1 1    5   21   51 o   26.628   0.4741   7.1032   0.2484   7.1433   0.3882   7.0754   0.3233   26.685   0.7273   26.571   0.6084 0.1147823 0.9482332 
1 1 1    5   21   52 o   33.287   0.3728   11.088   0.2459   11.215   0.3752   10.992   0.3255   33.450   0.5609   33.125   0.4913 0.3246613 0.7456439 
1 1 1    5   21   53 f   7.4873   1.3204   0.5874   0.1975   0.7350   0.2983   0.4722   0.2634   8.2970   1.8460   6.6776   1.8883 1.619330 2.640708 
1 1 1    5   21   54 o   20.073   0.3374   4.0949   0.1211   3.9122   0.2277   4.1670   0.1430   19.746   0.5765   20.400   0.3505 -0.6547565 0.6747351 
1 1 1    5   21   55 o   10.606   0.7257   1.1400   0.1504   1.1395   0.1933   1.1407   0.2395   10.618   0.9103   10.593   1.1304 0.2515125E-01 1.451362 
1 1 1    5   21   56 o   9.4734   0.6620   0.8644   0.1205   0.7594   0.1478   1.0729   0.2082   8.6674   0.8527   10.279   1.0128 -1.611937 1.323978 
1 1 1    5   21   57 o   8.4133   1.1403   0.7893   0.1822   0.5806   0.2799   0.9430   0.2401   7.2513   1.9050   9.5753   1.2538 -2.324005 2.280625 
1 1 1    5   21   58 o   12.391   0.7144   1.6535   0.1649   1.2958   0.2703   1.8656   0.2082   11.209   1.2057   13.573   0.7668 -2.363791 1.428851 
1 1 1    5   21   59 o   11.271   0.6516   1.3511   0.1392   1.1169   0.2245   1.4973   0.1773   10.397   1.0796   12.145   0.7301 -1.747169 1.303293 
1 1 1    5   21   60 o   12.129   0.5624   1.5468   0.1216   1.4029   0.2257   1.6057   0.1444   11.657   0.9679   12.600   0.5728 -0.9429913 1.124738 
1 1 1    5   21   61 f   4.2449   1.1050   0.1641   0.1275   0.0820   0.1807   0.2456   0.1800   3.7326   1.5252   4.7572   1.5994 -1.024560 2.210030 
1 1 1    5   21   62 o   11.196   0.3134   1.3133   0.0455   1.3290   0.0487   1.2044   0.1284   11.515   0.2113   10.876   0.5902 0.6384726 0.6268891 
1 1 1    5   21   63 o   5.7362   0.8552   0.4111   0.0277   0.4132   0.0280   0.3013   0.2025   6.4189   0.2179   5.0535   1.6964 1.365443 1.710341 
1 1 1    5   21   64 o   3.7201   1.0477   0.1104   0.1217   0.1823   0.1622   0.0179   0.1840   4.1132   1.5073   3.3270   1.4556 0.7862773 2.095399 
1 1 1    5   21   65 o   11.100   0.5029   1.2926   0.1106   1.2998   0.1471   1.2832   0.1677   11.172   0.6582   11.027   0.7605 0.1449442 1.005723 
1 1 1    5   21   66 o   3.2528   0.9374   0.0819   0.1019   0.1605   0.1365  -0.0171   0.1533   3.7007   1.3783   2.8049   1.2709 0.8958685 1.874785 
1 1 1    5   21   67 o   9.2488   0.4908   0.9107   0.0900   0.9446   0.1214   0.8693   0.1342   9.4798   0.6404   9.0177   0.7438 0.4621801 0.9815067 
1 1 1    5   21   68 o   2.6482   0.8299  -0.0058   0.0892  -0.0607   0.1282   0.0458   0.1242   2.4121   1.1173   2.8843   1.2275 -0.4721088 1.659848 
1 1 1    5   21   69 o   4.4839   0.8370   0.2448   0.0764   0.2643   0.1077   0.2250   0.1084   4.6827   1.1560   4.2852   1.2109 0.3975058 1.674077 
1 1 1    5   21   70 o   4.1435   0.8174   0.2026   0.0723   0.2777   0.1074   0.1402   0.0979   4.8205   1.1319   3.4665   1.1795 1.353999 1.634718 
1 1 1    5   21   71 o   3.7050   0.8062   0.1645   0.0655   0.1523   0.1011   0.1733   0.0860   3.5849   1.1989   3.8251   1.0781 -0.2402375 1.612344 
1 1 1    5   21   72 o   3.1294   0.7588   0.1076   0.0587   0.1401   0.0825   0.0744   0.0834   3.4616   1.0777   2.7972   1.0686 0.6644049 1.517658 
1 1 1    5   21   73 o   3.0671   0.7050   0.1017   0.0537   0.1553   0.0741   0.0424   0.0779   3.6575   0.9890   2.4766   1.0049 1.180817 1.409938 
1 1 1    5   21   74 o   3.9007   0.6143   0.1718   0.0470   0.2147   0.0678   0.1321   0.0653   4.4065   0.7989   3.3948   0.9332 1.011722 1.228513 
1 1 1    5   22    0 o   82.015   2.0073   67.532   4.6442   67.532   4.6442   67.532   4.6442   82.015   2.8388   82.015   2.8388 0.000000 0.000000 
1 1 1    5   22    1 o  215.061   1.5670  462.729   6.7399  461.882   9.5528  463.570   9.5107  214.864   2.2230  215.257   2.2092 -0.3929596 3.134012 
1 1 1    5   22    2 o  287.147   2.0524  825.151   11.787  829.344   16.758  821.047   16.581  287.868   2.9107  286.426   2.8944 1.442352 4.104885 
1 1 1    5   22    3 o  146.932   1.4565  215.976   4.2746  215.942   5.8984  216.013   6.2037  146.922   2.0073  146.943   2.1109 -0.2107239E-01 2.912957 
1 1 1    5   22    4 o  222.864   1.6608  497.768   7.3400  503.480   9.7954  490.454   11.084  224.332   2.1832  221.395   2.5033 2.937027 3.321585 
1 1 1    5   22    5 o  107.739   1.4549  116.048   3.1335  113.752   4.3508  118.522   4.5169  106.633   2.0401  108.845   2.0749 -2.211761 2.909836 
1 1 1    5   22    6 o  120.740   1.4923  145.601   3.5860  143.444   4.8223  148.270   5.3636  119.744   2.0136  121.737   2.2030 -1.992577 2.984564 
1 1 1    5   22    7 o  248.029   1.5957  615.557   7.9137  612.772   11.305  618.233   11.082  247.477   2.2840  248.581   2.2290 -1.103424 3.191419 
1 1 1    5   22    8 o  296.119   1.6754  876.948   9.9180  864.206   13.783  890.633   14.283  293.891   2.3449  298.347   2.3937 -4.456116 3.350846 
1 1 1    5   22    9 o  109.673   1.3366  120.747   2.8989  123.292   3.8460  117.397   4.4114  111.020   1.7321  108.327   2.0361 2.693039 2.673217 
1 1 1    5   22   10 o  162.315   1.2691  262.953   4.0915  258.620   5.4536  268.533   6.1885  160.792   1.6958  163.838   1.8886 -3.046707 2.538242 
1 1 1    5   22   11 o  251.523   1.4167  632.885   7.1261  636.944   10.139  628.922   10.018  252.320   2.0091  250.726   1.9978 1.593460 2.833325 
1 1 1    5   22   12 o  478.075   2.3952  2288.30   22.897  2266.75   32.035  2310.82   32.741  475.778   3.3666  480.373   3.4078 -4.594666 4.790314 
1 1 1    5   22   13 o  104.989   1.4621  110.297   3.0404  110.228   4.6320  110.349   4.0301  104.957   2.2066  105.022   1.9187 -0.6564331E-01 2.924147 
1 1 1    5   22   14 o  326.212   1.7025  1065.00   11.107  1063.70   15.684  1066.30   15.732  326.013   2.4054  326.410   2.4099 -0.3967285 3.404949 
1 1 1    5   22   15 o  162.897   1.1503  265.460   3.7477  265.268   5.3159  265.650   5.2842  162.838   1.6323  162.956   1.6214 -0.1176605 2.300673 
1 1 1    5   22   16 o   41.995   1.8818   17.651   1.5797   16.886   2.2154   18.442   2.2531   41.070   2.6972   42.921   2.6247 -1.851563 3.763516 
1 1 1    5   22   17 o  160.174   1.0820  256.657   3.4659  256.504   4.8783  256.812   4.9251  160.127   1.5233  160.222   1.5370 -0.9536743E-01 2.163937 
1 1 1    5   22   18 o  176.567   1.1128  311.833   3.9291  308.308   5.5014  315.503   5.6134  175.549   1.5669  177.585   1.5805 -2.035751 2.225560 
1 1 1    5   22   19 o   70.648   1.4168   50.006   1.9552   49.682   3.1148   50.217   2.5117   70.452   2.2106   70.843   1.7727 -0.3902359 2.833574 
1 1 1    5   22   20 o  135.269   0.9941  183.042   2.6892  183.879   3.8329  182.231   3.7740  135.573   1.4136  134.965   1.3981 0.6082764 1.988228 
1 1 1    5   22   21 o  212.227   1.2034  450.703   5.1080  448.331   7.2040  453.100   7.2436  211.665   1.7017  212.788   1.7021 -1.122711 2.406867 
1 1 1    5   22   22 o  127.817   1.1747  165.009   2.9319  156.112   4.6131  171.038   3.7977  124.890   1.8469  130.746   1.4523 -5.856110 2.349489 
1 1 1    5   22   23 o  143.370   1.0083  205.794   2.8868  208.191   3.9880  203.155   4.1843  144.250   1.3823  142.490   1.4683 1.760315 2.016580 
1 1 1    5   22   24 o  101.456   0.9218  102.950   1.8701  104.918   2.6762  101.071   2.6145  102.404   1.3067  100.509   1.3006 1.894714 1.843642 
1 1 1    5   22   25 f   52.888   1.1908   28.036   1.2566   27.344   1.8280   28.656   1.7302   52.266   1.7487   53.509   1.6167 -1.243305 2.381593 
1 1 1    5   22   26 o  185.623   1.0647  344.771   3.9521  348.254   5.6404  341.412   5.5392  186.544   1.5118  184.703   1.4995 1.840622 2.129342 
1 1 1    5   22   27 o  113.604   0.9638  128.467   2.1247  131.932   3.4738  126.396   2.6856  114.812   1.5128  112.396   1.1947 2.416512 1.927676 
1 1 1    5   22   28 o  148.865   0.9222  221.724   2.7452  223.553   3.9275  219.977   3.8385  149.464   1.3139  148.265   1.2945 1.198792 1.844425 
1 1 1    5   22   29 o   23.394   1.9741   5.5110   0.9201   5.0457   1.3163   5.9556   1.2866   22.420   2.9356   24.367   2.6401 -1.946707 3.948112 
1 1 1    5   22   30 o   44.491   1.2280   20.142   1.0700   21.757   1.4138   17.977   1.6370   46.620   1.5163   42.363   1.9321 4.257271 2.456042 
1 1 1    5   22   31 o   99.926   0.7839   99.893   1.5663  100.783   2.2463   99.051   2.1850  100.359   1.1192   99.494   1.0981 0.8645935 1.567882 
1 1 1    5   22   32 o   64.500   0.8301   41.636   1.0708   41.571   1.5204   41.699   1.5083   64.450   1.1795   64.550   1.1683 -0.9986115E-01 1.660211 
1 1 1    5   22   33 o   53.357   0.8736   28.495   0.9322   27.959   1.3137   29.039   1.3230   52.851   1.2428   53.863   1.2282 -1.011269 1.747250 
1 1 1    5   22   34 o   82.945   0.8649   68.905   1.4339   67.497   2.0509   70.252   2.0055   82.114   1.2488   83.776   1.1969 -1.662155 1.729799 
1 1 1    5   22   35 o  129.115   0.8243  166.562   2.1184  169.949   3.1692  163.825   2.8482  130.294   1.2162  127.936   1.1131 2.357841 1.648661 
1 1 1    5   22   36 o   13.842   2.5267   2.0268   0.6976   1.8445   1.1039   2.1481   0.9000   13.369   3.8932   14.314   3.2217 -0.9450397 5.053349 
1 1 1    5   22   37 o   55.688   0.7681   30.918   0.8529   32.623   1.2673   29.506   1.1530   57.085   1.1100   54.291   1.0619 2.793118 1.536138 
1 1 1    5   22   38 o   80.802   0.7138   65.306   1.1525   66.615   1.6701   64.115   1.5926   81.574   1.0237   80.031   0.9950 1.542419 1.427538 
1 1 1    5   22   39 o   62.028   0.8362   38.613   1.0310   37.796   1.5371   39.282   1.3900   61.424   1.2513   62.631   1.1096 -1.207493 1.672398 
1 1 1    5   22   40 o   73.219   0.6891   53.686   1.0087   53.171   1.4428   54.179   1.4109   72.874   0.9899   73.564   0.9590 -0.6903305 1.378240 
1 1 1    5   22   41 o   18.974   1.5323   3.6216   0.5751   3.6479   0.8824   3.6021   0.7583   19.025   2.3190   18.924   2.0035 0.1009769 3.064598 
1 1 1    5   22   42 o   17.447   1.5640   3.0226   0.5409   3.6477   0.8193   2.5397   0.7201   19.026   2.1532   15.868   2.2690 3.157290 3.128083 
1 1 1    5   22   43 o   44.884   0.6944   20.182   0.6230   20.152   0.8963   20.211   0.8666   44.850   0.9993   44.918   0.9646 -0.6844711E-01 1.388874 
1 1 1    5   22   44 o   70.486   0.6172   49.759   0.8699   49.455   1.2158   50.079   1.2452   70.266   0.8651   70.706   0.8806 -0.4398117 1.234435 
1 1 1    5   22   45 o   44.320   0.6537   19.676   0.5793   20.322   0.8299   19.063   0.8091   45.029   0.9215   43.611   0.9276 1.417755 1.307498 
1 1 1    5   22   46 o   12.796   1.7929   1.7237   0.4425   1.6870   0.6184   1.7622   0.6334   12.654   2.5331   12.939   2.5380 -0.2848234 3.585754 
1 1 1    5   22   47 o   5.7891   1.7804  -0.1001   0.3799   0.0470   0.5965  -0.2004   0.4927   6.3933   2.7040   5.1850   2.3167 1.208349 3.560721 
1 1 1    5   22   48 o   30.215   0.6230   9.1667   0.3740   9.1047   0.5608   9.2163   0.5020   30.117   0.9311   30.313   0.8280 -0.1960449 1.246030 
1 1 1    5   22   49 o   13.337   1.0885   1.7957   0.2898   1.8764   0.4260   1.7260   0.3954   13.613   1.5646   13.061   1.5137 0.5517111 2.176999 
1 1 1    5   22   50 o   25.987   0.5562   6.7786   0.2891   6.7178   0.4059   6.8411   0.4118   25.869   0.7846   26.105   0.7887 -0.2358170 1.112441 
1 1 1    5   22   51 o   21.018   0.5547   4.4634   0.2301   4.2715   0.3510   4.6081   0.3047   20.611   0.8516   21.426   0.7110 -0.8144474 1.109383 
1 1 1    5   22   52 o   29.229   0.3679   8.5546   0.2092   8.6022   0.3378   8.5249   0.2665   29.287   0.5767   29.171   0.4569 0.1162128 0.7357314 
1 1 1    5   22   53 o   10.056   0.8784   1.0122   0.1749   1.1387   0.2718   0.9228   0.2285   10.578   1.2848   9.5337   1.1983 1.044569 1.756846 
1 1 1    5   22   54 o   22.268   0.3305   5.1446   0.1373   4.4700   0.2333   5.5023   0.1699   21.100   0.5528   23.437   0.3624 -2.336758 0.6610448 
1 1 1    5   22   55 o   9.0905   0.9814   0.8928   0.1623   0.9639   0.2027   0.7658   0.2710   9.7375   1.0410   8.4434   1.6639 1.294110 1.962741 
1 1 1    5   22   56 o   12.274   0.6034   1.5601   0.1420   1.6590   0.1805   1.3996   0.2299   12.822   0.7039   11.727   0.9802 1.094757 1.206805 
1 1 1    5   22   57 o   17.711   0.2781   3.2746   0.0856   3.4175   0.1002   2.8884   0.1647   18.472   0.2711   16.951   0.4857 1.520071 0.5562708 
1 1 1    5   22   58 o   13.928   0.5719   1.9862   0.1564   1.9232   0.2435   2.0304   0.2040   13.712   0.8878   14.143   0.7213 -0.4307356 1.143877 
1 1 1    5   22   59 o   10.890   0.6487   1.2762   0.1344   0.9661   0.2071   1.5018   0.1766   9.6371   1.0745   12.143   0.7273 -2.506142 1.297485 
1 1 1    5   22   60 o   11.907   0.5283   1.4408   0.1207   1.4924   0.2029   1.4125   0.1501   12.033   0.8429   11.782   0.6372 0.2508993 1.056640 
1 1 1    5   22   61 o   9.6760   0.5658   0.9923   0.1020   0.8938   0.1749   1.0430   0.1255   9.2405   0.9463   10.112   0.6206 -0.8710642 1.131679 
1 1 1    5   22   62 o   3.5202   1.0148   0.0829   0.1127   0.0935   0.1578   0.0718   0.1610   3.5714   1.4381   3.4689   1.4321 0.1024368 2.029500 
1 1 1    5   22   63 o   4.4036   0.7430   0.2614   0.0585   0.2972   0.0645   0.0957   0.1387   5.3817   0.5994   3.4254   1.3597 1.956305 1.486012 
1 1 1    5   22   64 o   5.1568   0.7845   0.3182   0.0295   0.3196   0.0300   0.2748   0.1682   5.6342   0.2660   4.6794   1.5464 0.9547582 1.569072 
1 1 1    5   22   65 o   4.0155   1.0087   0.1959   0.1018   0.1552   0.1358   0.2481   0.1537   3.6656   1.3730   4.3653   1.4781 -0.6997163 2.017454 
1 1 1    5   22   66 o   6.4245   0.7466   0.4751   0.0933   0.4931   0.1280   0.4548   0.1362   6.6483   0.9628   6.2008   1.1413 0.4475074 1.493211 
1 1 1    5   22   67 o   11.559   0.3937   1.3844   0.0905   1.4186   0.1362   1.3575   0.1210   11.665   0.5838   11.454   0.5282 0.2114058 0.7873391 
1 1 1    5   22   68 o   3.2826   0.9059   0.1099   0.0857   0.1113   0.1275   0.1087   0.1157   3.3176   1.3078   3.2477   1.2539 0.6986594E-01 1.811771 
1 1 1    5   22   69 o   3.6576   0.8829   0.1587   0.0780   0.1346   0.1089   0.1841   0.1117   3.4349   1.2372   3.8803   1.2600 -0.4454331 1.765888 
1 1 1    5   22   70 o   4.0030   0.8837   0.1913   0.0779   0.2392   0.1211   0.1574   0.1019   4.3719   1.2945   3.6341   1.2033 0.7377446 1.767397 
1 1 1    5   22   71 o   3.0258   0.8291   0.0859   0.0723   0.1171   0.1044   0.0571   0.1003   3.2728   1.2081   2.7788   1.1358 0.4939466 1.658166 
1 1 1    5   22   72 o   5.4181   0.5772   0.3223   0.0605   0.3677   0.0857   0.2770   0.0856   5.8718   0.7295   4.9644   0.8946 0.9074039 1.154355 
1 1 1    5   22   73 o   2.6899   0.7619   0.0524   0.0614   0.0300   0.0787   0.0872   0.0981   2.3864   0.9941   2.9934   1.1549 -0.6069865 1.523760 
1 1 1    5   23    0 o   72.039   1.6533   52.076   3.3610   52.076   3.3610   52.076   3.3610   72.039   2.3382   72.039   2.3382 0.000000 0.000000 
1 1 1    5   23    1 o  178.244   1.2006  317.782   4.2795  315.555   6.0023  320.085   6.1032  177.609   1.6898  178.879   1.7060 -1.269806 2.401170 
1 1 1    5   23    2 o  221.585   1.3123  491.176   5.8157  488.716   8.1824  493.687   8.2674  221.025   1.8510  222.145   1.8608 -1.120880 2.624676 
1 1 1    5   23    3 o  277.246   1.5539  769.221   8.6107  765.346   12.380  772.851   11.984  276.566   2.2382  277.925   2.1560 -1.358795 3.107723 
1 1 1    5   23    4 o  161.958   1.2495  262.416   4.0461  261.898   5.7930  262.909   5.6537  161.801   1.7902  162.115   1.7437 -0.3135071 2.499059 
1 1 1    5   23    5 o  118.965   1.3733  141.585   3.2661  146.978   4.6442  136.307   4.5943  121.207   1.9158  116.722   1.9680 4.484467 2.746541 
1 1 1    5   23    6 o  205.883   1.4130  423.748   5.8056  429.149   8.5210  419.069   7.9313  207.103   2.0572  204.663   1.9376 2.440262 2.826042 
1 1 1    5   23    7 o  153.899   1.2449  236.912   3.8313  234.694   5.3711  239.210   5.4667  153.166   1.7534  154.632   1.7677 -1.466202 2.489763 
1 1 1    5   23    8 o  177.621   1.4678  315.311   5.2092  323.703   7.5692  307.761   7.1799  179.862   2.1042  175.380   2.0470 4.482056 2.935565 
1 1 1    5   23    9 o  104.979   1.3741  110.199   2.8840  107.662   4.0153  112.903   4.1450  103.732   1.9354  106.227   1.9510 -2.494522 2.748166 
1 1 1    5   23   10 o  102.433   1.1887  105.002   2.4295  105.435   3.3267  104.506   3.5564  102.661   1.6203  102.205   1.7399 0.4561386 2.377457 
1 1 1    5   23   11 o  262.365   1.6756  689.972   8.7443  699.168   11.811  678.817   13.008  264.315   2.2342  260.414   2.4976 3.900330 3.351104 
1 1 1    5   23   12 o   18.942   3.8483   3.6693   1.5881   4.8324   2.1986   2.4005   2.2964   21.506   5.1682   16.378   5.7033 5.127403 7.696653 
1 1 1    5   23   13 o   79.670   1.2055   63.529   1.9201   64.714   2.6944   62.305   2.7369   80.426   1.6751   78.914   1.7341 1.512138 2.411039 
1 1 1    5   23   14 o  109.638   1.2286  120.465   2.6772  122.119   3.6051  118.432   3.9977  110.482   1.6315  108.794   1.8373 1.687897 2.457127 
1 1 1    5   23   15 o  185.413   1.1826  343.950   4.3852  342.618   6.1689  345.311   6.2349  185.051   1.6668  185.776   1.6781 -0.7251129 2.365198 
1 1 1    5   23   16 o  176.456   1.2082  311.168   4.2324  314.698   6.4030  308.428   5.6404  177.338   1.8053  175.575   1.6063 1.763184 2.416444 
1 1 1    5   23   17 o  106.302   0.9836  112.990   2.0905  116.465   2.9943  109.685   2.9200  107.895   1.3876  104.708   1.3944 3.187645 1.967148 
1 1 1    5   23   18 o  148.202   1.0262  219.791   3.0410  221.736   4.2648  217.778   4.3375  148.871   1.4324  147.534   1.4700 1.336639 2.052464 
1 1 1    5   23   19 o  102.398   0.9964  105.036   2.0339  103.212   2.9847  106.618   2.7791  101.564   1.4694  103.231   1.3461 -1.666946 1.992707 
1 1 1    5   23   20 o   63.247   1.2257   39.988   1.5444   40.553   2.2952   39.521   2.0877   63.653   1.8029   62.841   1.6611 0.8113670 2.451436 
1 1 1    5   23   21 o  158.293   1.0068  250.701   3.1874  248.612   4.4858  252.831   4.5297  157.627   1.4229  158.959   1.4248 -1.331528 2.013643 
1 1 1    5   23   22 o   75.736   1.0163   57.396   1.5354   57.394   2.2541   57.399   2.0972   75.733   1.4882   75.739   1.3845 -0.6698608E-02 2.032614 
1 1 1    5   23   23 o   91.842   0.9355   84.402   1.7183   85.571   2.4298   83.233   2.4302   92.478   1.3137   91.205   1.3323 1.272812 1.871046 
1 1 1    5   23   24 o   67.087   0.9745   45.025   1.3073   45.678   1.8699   44.400   1.8284   67.563   1.3838   66.611   1.3725 0.9518356 1.948995 
1 1 1    5   23   25 o   47.969   1.2048   23.084   1.1531   24.711   1.6218   21.420   1.6399   49.684   1.6321   46.254   1.7727 3.430355 2.409655 
1 1 1    5   23   26 o   86.563   0.8701   75.016   1.5051   75.972   2.0944   73.994   2.1645   87.136   1.2018   85.991   1.2586 1.144699 1.740219 
1 1 1    5   23   27 o  119.677   0.8936  143.309   2.1384  144.178   3.0609  142.481   2.9885  120.031   1.2751  119.324   1.2523 0.7071609 1.787177 
1 1 1    5   23   28 o   85.326   0.8157   72.848   1.3920   72.038   1.9618   73.670   1.9754   84.849   1.1561   85.804   1.1511 -0.9555893 1.631441 
1 1 1    5   23   29 o   51.353   0.9616   26.419   0.9867   25.193   1.4001   27.629   1.3908   50.167   1.3954   52.539   1.3236 -2.372303 1.923291 
1 1 1    5   23   30 o  107.903   0.7872  116.514   1.6987  115.694   2.4022  117.334   2.4025  107.523   1.1171  108.283   1.1094 -0.7595367 1.574320 
1 1 1    5   23   31 o  145.111   0.8715  210.758   2.5291  211.773   3.5962  209.765   3.5576  145.456   1.2362  144.766   1.2287 0.6904297 1.742971 
1 1 1    5   23   32 o   84.933   0.8268   72.127   1.4005   71.238   1.9046   73.172   2.0665   84.367   1.1287   85.499   1.2085 -1.132202 1.653627 
1 1 1    5   23   33 o   46.603   0.9192   21.700   0.8551   22.426   1.2570   21.076   1.1666   47.326   1.3281   45.881   1.2713 1.444759 1.838455 
1 1 1    5   23   34 o   38.078   1.0387   14.493   0.7900   15.495   1.1457   13.585   1.0909   39.331   1.4565   36.825   1.4812 2.505882 2.077337 
1 1 1    5   23   35 o   43.272   0.9261   18.698   0.7974   19.282   1.1971   18.233   1.0692   43.875   1.3642   42.670   1.2528 1.204979 1.852216 
1 1 1    5   23   36 o   20.278   1.7028   4.2213   0.6760   3.5352   1.0079   4.7824   0.9115   18.734   2.6899   21.821   2.0886 -3.086708 3.405575 
1 1 1    5   23   37 o  120.842   0.8257  146.251   1.9896  146.213   2.9282  146.283   2.7117  120.820   1.2118  120.863   1.1218 -0.4312134E-01 1.651336 
1 1 1    5   23   38 o   34.546   0.9969   11.981   0.6846   11.789   1.0218   12.138   0.9221   34.289   1.4900   34.803   1.3247 -0.5137482 1.993766 
1 1 1    5   23   39 o   54.368   0.7283   29.545   0.7894   30.285   1.1704   28.928   1.0692   54.989   1.0642   53.748   0.9946 1.240200 1.456627 
1 1 1    5   23   40 o   8.4370   2.3090   0.4508   0.5613   0.6596   0.7877   0.2355   0.8000   9.0141   3.3199   7.8598   3.2099 1.154309 4.617944 
1 1 1    5   23   41 o   64.463   0.6138   41.631   0.7908   41.004   1.1355   42.220   1.1020   63.991   0.8873   64.936   0.8485 -0.9458237 1.227681 
1 1 1    5   23   42 o   17.022   1.3993   2.9402   0.4727   2.7096   0.6952   3.1386   0.6447   16.387   2.1212   17.657   1.8256 -1.270285 2.798686 
1 1 1    5   23   43 f   49.819   0.5838   24.855   0.5810   24.983   0.8423   24.739   0.8025   49.940   0.8434   49.699   0.8074 0.2405090 1.167533 
1 1 1    5   23   44 o   63.564   0.5188   40.465   0.6593   40.455   0.9447   40.476   0.9206   63.554   0.7432   63.573   0.7241 -0.1908493E-01 1.037599 
1 1 1    5   23   45 f   7.0357   1.9598   0.2983   0.4068   0.0307   0.6765   0.4500   0.5091   6.7482   2.8679   7.3232   2.6718 -0.5749574 3.919643 
1 1 1    5   23   46 o   16.889   1.0991   2.8698   0.3650   2.9250   0.5733   2.8321   0.4733   17.011   1.6850   16.766   1.4116 0.2454586 2.198100 
1 1 1    5   23   47 o   17.054   1.1317   2.9538   0.3839   3.3066   0.5430   2.6013   0.5428   18.088   1.5010   16.020   1.6940 2.067926 2.263304 
1 1 1    5   23   48 o   16.238   1.0997   2.6758   0.3553   2.7186   0.4814   2.6245   0.5267   16.392   1.4684   16.083   1.6374 0.3090878 2.199382 
1 1 1    5   23   49 o   19.600   0.8030   3.8747   0.3148   3.8945   0.4469   3.8551   0.4435   19.650   1.1370   19.551   1.1342 0.9937477E-01 1.606013 
1 1 1    5   23   50 o   14.292   0.9207   2.0891   0.2583   1.9595   0.3985   2.1830   0.3392   13.886   1.4349   14.698   1.1540 -0.8121080 1.841403 
1 1 1    5   23   51 o   28.986   0.4049   8.4594   0.2331   8.1282   0.3472   8.7313   0.3145   28.461   0.6099   29.510   0.5328 -1.048885 0.8098692 
1 1 1    5   23   52 o   11.753   0.7780   1.3846   0.1811   1.5108   0.2803   1.2940   0.2374   12.201   1.1486   11.305   1.0498 0.8958340 1.556056 
1 1 1    5   23   53 o   19.537   0.3962   3.7546   0.1460   4.0682   0.2574   3.6058   0.1773   20.114   0.6398   18.961   0.4675 1.152929 0.7924129 
1 1 1    5   23   54 f   11.238   0.6635   1.3095   0.1445   1.1429   0.2256   1.4253   0.1882   10.596   1.0647   11.880   0.7920 -1.283770 1.326962 
1 1 1    5   23   55 o   12.108   0.7038   1.4844   0.1699   1.3691   0.2298   1.6232   0.2523   11.593   0.9912   12.622   0.9994 -1.028229 1.407605 
1 1 1    5   23   56 o   5.0322   1.2031   0.2520   0.1459   0.1821   0.2023   0.3276   0.2105   4.5423   1.6808   5.5220   1.7217 -0.9797616 2.406102 
1 1 1    5   23   57 o   8.8099   0.7637   0.8193   0.1316   0.9467   0.1792   0.6702   0.1939   9.6063   0.9328   8.0135   1.2096 1.592798 1.527482 
1 1 1    5   23   58 o   3.8324   1.0545   0.0903   0.1147   0.0308   0.1440   0.1935   0.1896   3.1869   1.3372   4.4779   1.6309 -1.290977 2.108984 
1 1 1    5   23   59 o   3.5273   1.0783   0.0131   0.1374   0.0442   0.2143  -0.0086   0.1790   3.7771   1.6100   3.2775   1.4348 0.4996259 2.156524 
1 1 1    5   23   60 o   4.9962   1.1128   0.2806   0.1235   0.3380   0.1891   0.2378   0.1632   5.3759   1.6229   4.6165   1.5228 0.7593932 2.225529 
1 1 1    5   23   61 o   6.5191   0.8508   0.4907   0.1032   0.3883   0.1656   0.5558   0.1320   5.7666   1.4392   7.2715   0.9076 -1.504933 1.701501 
1 1 1    5   23   62 o   4.0854   0.9989   0.1744   0.0973   0.2450   0.1598   0.1329   0.1225   4.5640   1.5073   3.6068   1.3113 0.9572468 1.997821 
1 1 1    5   23   63 o   3.8291   1.0239   0.1553   0.1060   0.1869   0.1660   0.1335   0.1379   4.0544   1.5180   3.6038   1.3744 0.4505816 2.047756 
1 1 1    5   23   64 o   3.7052   0.9499   0.1346   0.0928   0.2670   0.1508   0.0539   0.1178   4.5193   1.4639   2.8911   1.2111 1.628268 1.899891 
1 1 1    5   23   65 o   7.1469   0.7199   0.5774   0.1019   0.5822   0.1360   0.5711   0.1539   7.2422   0.9393   7.0516   1.0913 0.1906018 1.439851 
1 1 1    5   23   66 o   2.5541   0.8280  -0.0432   0.0957  -0.0581   0.1314  -0.0264   0.1397   2.4534   1.1345   2.6549   1.2064 -0.2014790 1.656022 
1 1 1    5   23   67 o   4.6247   0.8793   0.2783   0.0903   0.3726   0.1185   0.1478   0.1394   5.6395   1.0896   3.6099   1.3804 2.029626 1.758636 
1 1 1    5   23   68 o   6.8329   0.6235   0.5083   0.0848   0.5803   0.1257   0.4480   0.1149   7.2877   0.8621   6.3781   0.9011 0.9095421 1.247080 
1 1 1    5   23   69 o   4.2109   0.8773   0.2150   0.0803   0.2770   0.1183   0.1622   0.1093   4.7423   1.2353   3.6794   1.2461 1.062925 1.754649 
1 1 1    5   23   70 o   2.4018   0.7577  -0.0397   0.0792  -0.1417   0.1152   0.0519   0.1092   1.9928   0.9619   2.8109   1.1711 -0.8181015 1.515462 
1 1 1    5   23   71 o   3.6777   0.7981   0.1578   0.0648   0.1976   0.0964   0.1250   0.0876   4.0523   1.1415   3.3032   1.1158 0.7490311 1.596230 
1 1 1    5   23   72 o   2.9408   0.7572   0.0892   0.0586   0.0642   0.0834   0.1135   0.0823   2.7070   1.0602   3.1745   1.0813 -0.4675093 1.514366 
1 1 1    5   24    0 o   9.6522   4.2318   0.7380   2.2415   0.7380   2.2415   0.7380   2.2415   9.6522   5.9847   9.6522   5.9847 0.000000 0.000000 
1 1 1    5   24    1 o   61.427   1.4512   37.764   1.7824   38.842   2.5235   36.690   2.5179   62.303   2.0252   60.551   2.0792 1.752159 2.902471 
1 1 1    5   24    2 o  204.490   1.2221  418.287   4.9976  423.162   7.1347  413.590   7.0024  205.659   1.7346  203.321   1.7220 2.338669 2.444208 
1 1 1    5   24    3 f  256.113   1.4796  656.588   7.5499  654.282   11.166  658.531   10.248  255.690   2.1834  256.536   1.9973 -0.8451691 2.959167 
1 1 1    5   24    4 o  128.416   1.0602  164.877   2.7221  170.030   3.9000  159.981   3.8012  130.372   1.4957  126.460   1.5029 3.911278 2.120393 
1 1 1    5   24    5 o  146.510   1.1154  214.555   3.2562  216.854   4.8297  212.640   4.4089  147.227   1.6402  145.794   1.5120 1.432602 2.230812 
1 1 1    5   24    6 f  213.463   1.3218  455.898   5.6391  456.835   8.1365  455.032   7.8227  213.671   1.9040  213.254   1.8341 0.4173431 2.643694 
1 1 1    5   24    7 o   90.407   1.7405   81.975   2.9148   82.232   3.5157   81.410   5.2130   90.652   1.9391   90.162   2.8909 0.4901428 3.481006 
1 1 1    5   24    8 o  304.207   1.6743  926.308   10.186  930.595   14.476  922.103   14.336  304.903   2.3738  303.510   2.3617 1.392883 3.348525 
1 1 1    5   24    9 o  132.841   1.1416  176.339   3.0129  174.726   4.0260  178.391   4.5424  132.156   1.5232  133.527   1.7009 -1.371567 2.283244 
1 1 1    5   24   10 o   77.989   1.2152   60.796   1.8944   59.023   2.6261   62.720   2.7355   76.804   1.7096   79.173   1.7275 -2.368355 2.430451 
1 1 1    5   24   11 o  142.031   1.1385  201.833   3.2341  199.675   4.5646  204.008   4.5828  141.268   1.6156  142.793   1.6047 -1.524933 2.277088 
1 1 1    5   24   12 o  165.359   1.1717  273.604   3.8751  274.671   5.4769  272.535   5.4837  165.682   1.6528  165.036   1.6614 0.6457672 2.343489 
1 1 1    5   24   13 o   55.101   1.4490   30.371   1.5962   29.296   2.2271   31.506   2.2889   54.099   2.0583   56.103   2.0399 -2.004047 2.897910 
1 1 1    5   24   14 o  132.943   1.0838  176.843   2.8817  177.526   4.0770  176.162   4.0737  133.200   1.5304  132.687   1.5351 0.5130310 2.167615 
1 1 1    5   24   15 o   79.413   1.1508   63.099   1.8272   65.270   2.6008   60.983   2.5677   80.763   1.6102   78.064   1.6446 2.698776 2.301611 
1 1 1    5   24   16 o  140.015   1.0461  196.156   2.9279  196.283   4.2101  196.038   4.0745  140.057   1.5030  139.973   1.4555 0.8485413E-01 2.092220 
1 1 1    5   24   17 o  120.643   1.0800  145.528   2.6002  143.921   3.5528  147.382   3.8157  119.929   1.4812  121.358   1.5721 -1.428482 2.159951 
1 1 1    5   24   18 o   83.717   1.0064   70.127   1.6850   70.596   2.3913   69.664   2.3746   83.996   1.4235   83.439   1.4230 0.5566711 2.012733 
1 1 1    5   24   19 o  123.896   1.0217  153.067   2.5105  157.645   3.8297  149.617   3.3246  125.511   1.5256  122.282   1.3594 3.228180 2.043399 
1 1 1    5   24   20 o   27.580   2.0842   7.6281   1.1496   7.5405   1.6164   7.7177   1.6353   27.420   2.9475   27.741   2.9476 -0.3202667 4.168435 
1 1 1    5   24   21 o  133.337   0.9894  177.909   2.6337  177.869   3.6168  177.953   3.8428  133.324   1.3564  133.350   1.4409 -0.2604675E-01 1.978872 
1 1 1    5   24   22 o  194.316   1.1951  377.985   4.6444  379.840   6.6115  376.179   6.5258  194.786   1.6971  193.847   1.6832 0.9391937 2.390288 
1 1 1    5   24   23 o   89.648   0.9158   80.471   1.6407   83.774   2.3156   77.141   2.3251   91.497   1.2654   87.798   1.3241 3.699379 1.831552 
1 1 1    5   24   24 f   68.411   1.0419   47.074   1.4052   45.420   2.1579   48.292   1.8516   67.356   1.6019   69.465   1.3327 -2.108994 2.083790 
1 1 1    5   24   25 o   97.387   0.8565   94.915   1.6652   95.051   2.2876   94.761   2.4286   97.463   1.1736   97.311   1.2479 0.1527939 1.713030 
1 1 1    5   24   26 o   38.948   1.6247   15.098   1.2572   12.834   1.7065   17.784   1.8591   35.775   2.3851   42.121   2.2068 -6.345921 3.249411 
1 1 1    5   24   27 o  169.477   0.9747  287.445   3.3032  290.962   4.7285  284.093   4.6165  170.488   1.3867  168.465   1.3702 2.022354 1.949460 
1 1 1    5   24   28 o   66.000   0.9014   43.594   1.1881   43.739   1.7292   43.464   1.6353   66.103   1.3080   65.897   1.2408 0.2053680 1.802881 
1 1 1    5   24   29 o  106.021   0.7783  112.376   1.6491  115.346   2.3882  109.669   2.2799  107.358   1.1122  104.684   1.0889 2.673668 1.556561 
1 1 1    5   24   30 o   93.652   0.7888   87.783   1.4772   87.663   2.1080   87.899   2.0705   93.589   1.1262   93.716   1.1047 -0.1272354 1.577570 
1 1 1    5   24   31 o   18.619   2.2234   3.5614   0.7911   4.7080   1.1562   2.5523   1.0847   21.641   2.6713   15.597   3.5550 6.044286 4.446799 
1 1 1    5   24   32 o   37.650   1.1023   14.190   0.8282   14.402   1.2159   14.007   1.1312   37.910   1.6036   37.391   1.5127 0.5194778 2.204518 
1 1 1    5   24   33 o   74.233   0.9267   55.246   1.3700   55.826   1.8590   54.558   2.0268   74.665   1.2449   73.801   1.3732 0.8639908 1.853481 
1 1 1    5   24   34 o  107.478   0.8982  115.671   1.9303  114.421   2.6940  116.990   2.7672  106.883   1.2603  108.074   1.2802 -1.190491 1.796447 
1 1 1    5   24   35 o   75.347   0.7788   56.784   1.1689   57.544   1.7379   56.156   1.5795   75.803   1.1463   74.891   1.0545 0.9117584 1.557580 
1 1 1    5   24   36 o   23.052   1.3852   5.3625   0.6356   4.8907   0.9138   5.8047   0.8847   22.059   2.0713   24.045   1.8397 -1.985840 2.770340 
1 1 1    5   24   37 o   63.661   0.7208   40.510   0.9076   41.072   1.3955   40.097   1.1948   64.037   1.0896   63.285   0.9440 0.7522278 1.441659 
1 1 1    5   24   38 o   32.545   0.8930   10.587   0.5798   11.032   0.8567   10.211   0.7876   33.172   1.2913   31.917   1.2337 1.255030 1.785932 
1 1 1    5   24   39 o   66.836   0.6201   44.734   0.8288   45.022   1.1637   44.436   1.1806   67.056   0.8677   66.616   0.8861 0.4397812 1.240204 
1 1 1    5   24   40 o   86.271   0.6049   74.528   1.0436   74.777   1.4838   74.284   1.4682   86.414   0.8585   86.129   0.8523 0.2844543 1.209757 
1 1 1    5   24   41 o   36.905   0.7224   13.649   0.5327   13.722   0.7706   13.582   0.7373   36.998   1.0413   36.812   1.0015 0.1866188 1.444784 
1 1 1    5   24   42 o   76.527   0.5566   58.622   0.8515   59.933   1.2273   57.404   1.1822   77.351   0.7933   75.704   0.7808 1.647385 1.113139 
1 1 1    5   24   43 o   43.114   0.5786   18.635   0.4981   18.449   0.7236   18.803   0.6867   42.907   0.8432   43.321   0.7925 -0.4145966 1.157177 
1 1 1    5   24   44 o   18.914   1.1251   3.7138   0.4088   3.1702   0.6481   4.0731   0.5269   17.705   1.8302   20.124   1.3091 -2.418829 2.250189 
1 1 1    5   24   45 o   24.983   0.7503   6.2524   0.3735   6.4823   0.5568   6.0643   0.5036   25.395   1.0962   24.571   1.0247 0.8244972 1.500550 
1 1 1    5   24   46 o   60.623   0.4977   36.843   0.6034   36.660   0.8538   37.026   0.8528   60.472   0.7060   60.774   0.7016 -0.3018227 0.9953076 
1 1 1    5   24   47 o   26.843   0.6790   7.3252   0.3565   7.6731   0.4648   6.8281   0.5555   27.643   0.8407   26.043   1.0666 1.599405 1.358032 
1 1 1    5   24   48 o   28.771   0.5081   8.3087   0.2912   8.3054   0.4314   8.3115   0.3946   28.761   0.7500   28.781   0.6856 -0.2011681E-01 1.016118 
1 1 1    5   24   49 o   30.158   0.5340   9.1390   0.3219   9.1779   0.4494   9.0981   0.4615   30.226   0.7434   30.090   0.7668 0.1361694 1.068000 
1 1 1    5   24   50 o   10.327   1.3377   1.1302   0.2652   1.0761   0.3581   1.1959   0.3945   10.061   1.8487   10.593   1.9338 -0.5320778 2.675320 
1 1 1    5   24   51 o   7.3317   1.3807   0.5614   0.2097   0.7842   0.3179   0.3897   0.2790   8.5113   1.9138   6.1522   1.9907 2.359126 2.761427 
1 1 1    5   24   52 o   15.161   0.6204   2.3146   0.1809   2.3568   0.3013   2.2908   0.2263   15.247   0.9882   15.076   0.7504 0.1713858 1.240824 
1 1 1    5   24   53 o   6.5032   1.1864   0.4336   0.1581   0.6480   0.2471   0.2851   0.2057   7.7407   1.6455   5.2656   1.7097 2.475048 2.372877 
1 1 1    5   24   54 o   11.290   0.6580   1.3284   0.1350   1.2164   0.2436   1.3781   0.1623   10.896   1.1178   11.684   0.6944 -0.7881327 1.315936 
1 1 1    5   24   55 o   28.660   0.3117   8.2273   0.1779   7.9874   0.2396   8.5224   0.2657   28.200   0.4248   29.120   0.4562 -0.9194584 0.6233025 
1 1 1    5   24   56 o   9.5109   0.7141   0.9336   0.1357   0.9213   0.1954   0.9451   0.1887   9.4431   1.0345   9.5787   0.9848 -0.1356506 1.428234 
1 1 1    5   24   57 o   6.1390   1.0026   0.4168   0.1224   0.5507   0.1782   0.2972   0.1684   7.1077   1.3019   5.1703   1.5252 1.937414 2.005256 
1 1 1    5   24   58 o   7.0537   0.7926   0.5350   0.1068   0.5474   0.1393   0.5171   0.1665   7.2481   0.9610   6.8592   1.2606 0.3889427 1.585146 
1 1 1    5   24   59 o   3.1207   0.9607   0.0157   0.1060   0.0743   0.1180  -0.2294   0.2414   3.1867   1.2575   3.0547   1.4528 0.1320076 1.921440 
1 1 1    5   24   60 f   8.3668   0.9040   0.7948   0.1431   0.9405   0.1963   0.6292   0.2092   9.3794   1.0463   7.3542   1.4745 2.025136 1.807987 
1 1 1    5   24   61 o   8.7408   0.7089   0.8955   0.1055   0.6559   0.1935   0.9969   0.1259   7.6485   1.2650   9.8331   0.6403 -2.184649 1.417801 
1 1 1    5   24   62 o   2.9938   0.8760   0.0023   0.1017  -0.2231   0.1614   0.1506   0.1309   2.2866   1.1117   3.7010   1.3543 -1.414464 1.752094 
1 1 1    5   24   63 o   4.0447   1.0269   0.1946   0.1045   0.2734   0.1672   0.1441   0.1339   4.5173   1.5416   3.5722   1.3570 0.9451756 2.053777 
1 1 1    5   24   64 o   4.7418   0.9626   0.2644   0.0913   0.3721   0.1622   0.2145   0.1104   5.3084   1.4758   4.1752   1.2363 1.133257 1.925154 
1 1 1    5   24   65 o   3.0927   0.9027   0.0772   0.0873   0.0694   0.1515   0.0810   0.1067   3.1883   1.3562   2.9971   1.1918 0.1912291 1.805487 
1 1 1    5   24   66 o   1.9436   0.6729  -0.1853   0.0853  -0.2141   0.1383  -0.1676   0.1085   2.0474   1.0025   1.8398   0.8979 0.2076052 1.345830 
1 1 1    5   24   67 o   2.4618   0.7876  -0.0240   0.0829  -0.0222   0.1186  -0.0258   0.1161   2.4824   1.1216   2.4413   1.1060 0.4114532E-01 1.575215 
1 1 1    5   24   68 o   2.6852   0.8025   0.0373   0.0743   0.0486   0.1051   0.0261   0.1051   2.7576   1.1488   2.6128   1.1209 0.1448529 1.605056 
1 1 1    5   24   69 o   2.9603   0.7571   0.0792   0.0628   0.1518   0.0895   0.0090   0.0880   3.5822   1.1237   2.3384   1.0149 1.243785 1.514225 
1 1 1    5   24   70 o   4.8366   0.5573   0.2550   0.0525   0.2821   0.0748   0.2288   0.0737   5.1441   0.7270   4.5291   0.8449 0.6149426 1.114592 
1 1 1    5   24   71 o   2.5952   0.6987   0.0596   0.0511   0.0829   0.0725   0.0366   0.0721   2.8188   1.0102   2.3716   0.9655 0.4471600 1.397347 
1 1 1    5   25    0 o   13.777   4.4993   2.7852   1.9178   2.7852   1.9178   2.7852   1.9178   13.777   6.3630   13.777   6.3630 0.000000 0.000000 
1 1 1    5   25    1 o  125.660   1.0024  157.911   2.5188  161.551   3.6042  154.436   3.5215  127.075   1.4181  124.245   1.4172 2.829811 2.004866 
1 1 1    5   25    2 o   86.932   1.0655   75.551   1.8517   78.040   2.6619   73.217   2.5776   88.318   1.5070   85.546   1.5066 2.772408 2.130919 
1 1 1    5   25    3 o   89.070   1.1680   79.366   2.0755   79.626   3.0465   79.141   2.8354   89.205   1.7076   88.936   1.5940 0.2688293 2.335977 
1 1 1    5   25    4 o  101.412   1.0369  102.829   2.1011  104.265   3.0485  101.531   2.8998  102.084   1.4931  100.739   1.4393 1.345253 2.073873 
1 1 1    5   25    5 o  195.228   1.1583  381.366   4.5228  379.513   6.3741  383.245   6.4184  194.750   1.6365  195.705   1.6398 -0.9549408 2.316700 
1 1 1    5   25    6 o  138.589   1.1086  191.414   3.0089  188.493   3.8655  195.905   4.7929  137.260   1.4081  139.917   1.7128 -2.656982 2.217265 
1 1 1    5   25    7 o  182.210   1.1113  332.184   4.0495  334.672   5.7570  329.748   5.6972  182.885   1.5740  181.535   1.5692 1.349869 2.222528 
1 1 1    5   25    8 o  147.452   1.1858  217.110   3.4514  214.734   4.5185  220.438   5.3476  146.494   1.5422  148.411   1.8016 -1.916458 2.371542 
1 1 1    5   25    9 o   76.489   1.0866   58.408   1.6578   56.826   2.2509   60.283   2.4506   75.361   1.4934   77.617   1.5787 -2.255608 2.173152 
1 1 1    5   25   10 o   28.246   2.2036   8.0020   1.2440   8.3670   1.7624   7.6397   1.7561   28.889   3.0502   27.602   3.1811 1.287231 4.407226 
1 1 1    5   25   11 o   22.320   2.7767   5.0942   1.2085   4.5693   1.7009   5.6293   1.7173   20.956   4.2064   23.683   3.6257 -2.726366 5.553317 
1 1 1    5   25   12 o   42.232   1.6600   17.972   1.3935   19.703   1.9369   16.115   2.0064   44.358   2.1832   40.107   2.5013 4.250889 3.320065 
1 1 1    5   25   13 o   52.534   1.3444   27.586   1.4114   26.554   1.9498   28.722   2.0457   51.503   1.8929   53.564   1.9096 -2.061356 2.688756 
1 1 1    5   25   14 f  157.354   1.0628  247.771   3.3448  247.378   4.7224  248.168   4.7383  157.228   1.5018  157.479   1.5044 -0.2507935 2.125694 
1 1 1    5   25   15 o  123.771   1.0132  153.300   2.5058  153.469   3.4712  153.117   3.6211  123.844   1.4014  123.698   1.4637 0.1458282 2.026404 
1 1 1    5   25   16 f   39.552   1.6408   15.802   1.2871   17.457   1.7785   13.982   1.8650   41.751   2.1299   37.353   2.4965 4.397285 3.281581 
1 1 1    5   25   17 o  152.897   1.0768  233.822   3.2914  238.822   4.7377  229.158   4.5760  154.475   1.5335  151.319   1.5120 3.155869 2.153545 
1 1 1    5   25   18 o   26.714   2.2673   7.1872   1.2073   6.7111   1.7385   7.6306   1.6779   25.851   3.3625   27.576   3.0423 -1.724701 4.534535 
1 1 1    5   25   19 o   68.160   1.0654   46.501   1.4523   45.935   2.0542   47.067   2.0535   67.744   1.5162   68.575   1.4973 -0.8305283 2.130857 
1 1 1    5   25   20 o   56.071   1.1581   31.476   1.2983   32.559   1.8430   30.410   1.8292   57.029   1.6159   55.113   1.6595 1.916046 2.316236 
1 1 1    5   25   21 o   71.572   0.9289   51.256   1.3288   51.066   1.8446   51.462   1.9157   71.434   1.2911   71.709   1.3358 -0.2747421 1.857766 
1 1 1    5   25   22 o   46.169   1.2161   21.310   1.1215   20.700   1.5393   22.000   1.6372   45.468   1.6928   46.871   1.7465 -1.403263 2.432272 
1 1 1    5   25   23 o  110.871   0.9227  123.013   2.0459  121.931   2.8729  124.127   2.9142  110.377   1.3014  111.366   1.3084 -0.9887238 1.845424 
1 1 1    5   25   24 o  148.365   0.9507  220.293   2.8209  223.331   4.0219  217.352   3.9576  149.372   1.3463  147.359   1.3428 2.012985 1.901481 
1 1 1    5   25   25 o   68.016   0.9867   45.960   1.3279   48.655   2.0560   44.031   1.7394   69.710   1.4747   66.323   1.3113 3.386497 1.973361 
1 1 1    5   25   26 o  182.646   1.1838  334.204   4.2981  334.535   5.7715  333.792   6.4400  182.764   1.5790  182.527   1.7641 0.2373352 2.367537 
1 1 1    5   25   27 o   56.106   0.9577   31.492   1.0735   32.008   1.5606   31.029   1.4790   56.541   1.3801   55.672   1.3283 0.8683357 1.915442 
1 1 1    5   25   28 o   55.184   0.9313   30.464   1.0274   31.273   1.4830   29.717   1.4246   55.888   1.3268   54.481   1.3074 1.407280 1.862695 
1 1 1    5   25   29 o   29.307   1.5015   8.5965   0.8789   9.1739   1.2794   8.0804   1.2095   30.237   2.1156   28.377   2.1312 1.860065 3.002937 
1 1 1    5   25   30 f   10.848   2.7594   0.9956   0.7720   0.7241   1.1349   1.2293   1.0531   10.269   3.9356   11.428   3.8688 -1.159650 5.518780 
1 1 1    5   25   31 o   52.344   0.8865   27.442   0.9275   27.328   1.3333   27.549   1.2912   52.237   1.2762   52.451   1.2308 -0.2137642 1.773019 
1 1 1    5   25   32 o   54.081   0.8505   29.285   0.9197   29.500   1.3177   29.080   1.2842   54.274   1.2140   53.888   1.1916 0.3863068 1.701056 
1 1 1    5   25   33 o   56.410   0.7934   31.845   0.8928   32.138   1.3132   31.593   1.2174   56.648   1.1591   56.171   1.0837 0.4769249 1.586754 
1 1 1    5   25   34 o   53.300   0.7406   28.419   0.7891   29.443   1.1365   27.466   1.0964   54.226   1.0480   52.374   1.0467 1.851406 1.481151 
1 1 1    5   25   35 o   21.341   1.3912   4.5745   0.5932   4.6453   0.8612   4.5106   0.8183   21.496   2.0031   21.186   1.9311 0.3099613 2.782349 
1 1 1    5   25   36 o   60.957   0.6714   37.259   0.8163   36.436   1.1911   37.988   1.1209   60.317   0.9874   61.596   0.9099 -1.278229 1.342702 
1 1 1    5   25   37 o   24.640   1.1188   6.1238   0.5489   5.5970   0.7889   6.6181   0.7642   23.603   1.6712   25.678   1.4880 -2.075363 2.237685 
1 1 1    5   25   38 o   6.9448   2.0807   0.0170   0.5062  -0.2208   0.7570   0.2093   0.6808   6.6145   2.9206   7.2752   2.9645 -0.6606946 4.161486 
1 1 1    5   25   39 f   61.335   0.6050   37.667   0.7420   38.646   1.0598   36.727   1.0392   62.117   0.8531   60.554   0.8581 1.562347 1.210006 
1 1 1    5   25   40 o   12.830   1.8221   1.7205   0.4506   1.9838   0.6638   1.4954   0.6136   13.767   2.5030   11.893   2.6487 1.874621 3.644282 
1 1 1    5   25   41 o   68.131   0.5651   46.463   0.7685   45.875   1.0509   47.138   1.1267   67.672   0.7764   68.590   0.8214 -0.9183044 1.130259 
1 1 1    5   25   42 o   45.450   0.5656   20.672   0.5130   21.099   0.7533   20.303   0.7007   45.884   0.8208   45.015   0.7782 0.8684082 1.131113 
1 1 1    5   25   43 o   67.221   0.5437   45.182   0.7225   45.995   1.1144   44.592   0.9489   67.731   0.8227   66.712   0.7112 1.019203 1.087489 
1 1 1    5   25   44 o   33.830   0.5880   11.438   0.3963   11.969   0.5916   11.005   0.5339   34.536   0.8564   33.123   0.8059 1.413239 1.175978 
1 1 1    5   25   45 o   20.070   0.8691   3.9719   0.3434   4.5635   0.5476   3.5885   0.4408   21.267   1.2874   18.874   1.1678 2.393280 1.738155 
1 1 1    5   25   46 o   11.929   1.4236   1.5139   0.3233   1.6720   0.4289   1.3058   0.4921   12.814   1.6735   11.044   2.3035 1.769598 2.847202 
1 1 1    5   25   47 o   12.157   1.1209   1.4869   0.2707   1.7258   0.4099   1.3021   0.3605   13.013   1.5751   11.300   1.5952 1.712581 2.241823 
1 1 1    5   25   48 o   20.603   0.6682   4.2785   0.2752   4.2766   0.3843   4.2804   0.3944   20.601   0.9327   20.606   0.9570 -0.4989624E-02 1.336347 
1 1 1    5   25   49 o   5.4600   1.4681   0.2299   0.2210   0.2579   0.3289   0.2069   0.2985   5.6551   2.1327   5.2649   2.0182 0.3901300 2.936255 
1 1 1    5   25   50 o   32.718   0.4418   10.757   0.2891   10.588   0.4057   10.931   0.4119   32.457   0.6250   32.978   0.6245 -0.5207520 0.8835624 
1 1 1    5   25   51 o   15.458   0.7381   2.4280   0.2282   2.3644   0.3213   2.4927   0.3240   15.251   1.0535   15.664   1.0342 -0.4129324 1.476269 
1 1 1    5   25   52 o   4.9694   1.3308   0.2017   0.1793   0.2112   0.2826   0.1953   0.2319   5.1347   1.9650   4.8041   1.7952 0.3305411 2.661555 
1 1 1    5   25   53 o   9.9123   0.8186   1.0270   0.1568   0.9347   0.2498   1.0869   0.2014   9.4999   1.3148   10.325   0.9755 -0.8247957 1.637155 
1 1 1    5   25   54 o   14.689   0.4663   2.1356   0.1167   2.2728   0.2423   2.0941   0.1332   14.947   0.8104   14.431   0.4616 0.5163918 0.9326134 
1 1 1    5   25   55 o   5.5011   1.2267   0.3291   0.1534   0.2471   0.2126   0.4184   0.2217   4.9209   1.7333   6.0812   1.7362 -1.160326 2.453338 
1 1 1    5   25   56 o   5.2884   1.1219   0.3115   0.1339   0.1953   0.1927   0.4198   0.1861   4.4826   1.6429   6.0941   1.5283 -1.611505 2.243808 
1 1 1    5   25   57 o   7.9296   0.7429   0.6611   0.1177   0.7111   0.1689   0.6139   0.1640   8.2302   1.0259   7.6290   1.0748 0.6012592 1.485890 
1 1 1    5   25   58 o   5.3562   0.9716   0.3270   0.1039   0.3166   0.1377   0.3408   0.1584   5.2809   1.3089   5.4316   1.4361 -0.1507635 1.943109 
1 1 1    5   25   59 o   12.856   0.2883   1.7580   0.0628   1.8464   0.0729   1.5023   0.1240   13.557   0.2689   12.155   0.5100 1.401857 0.5765277 
1 1 1    5   25   60 o   11.259   0.5061   1.3308   0.1105   1.2648   0.1768   1.3731   0.1415   10.969   0.8058   11.549   0.6127 -0.5793362 1.012279 
1 1 1    5   25   61 o   7.0950   0.7149   0.5482   0.1005   0.6605   0.1509   0.4585   0.1348   7.7660   0.9713   6.4241   1.0493 1.341882 1.429802 
1 1 1    5   25   62 o   9.6702   0.5525   1.0013   0.1065   1.0712   0.1584   0.9436   0.1439   9.9649   0.7948   9.3755   0.7676 0.5893621 1.104957 
1 1 1    5   25   63 o   3.1477   0.9352   0.0691   0.1020   0.0052   0.1581   0.1147   0.1335   2.9294   1.3105   3.3660   1.3347 -0.4366229 1.870486 
1 1 1    5   25   64 o   3.0796   0.9003   0.0607   0.0893   0.1359   0.1430   0.0126   0.1143   3.5401   1.3882   2.6191   1.1466 0.9210327 1.800537 
1 1 1    5   25   65 o   3.8045   0.8328   0.1791   0.0737   0.1076   0.1170   0.2262   0.0950   3.2450   1.2593   4.3641   1.0900 -1.119121 1.665521 
1 1 1    5   25   66 o   3.0354   0.8052   0.0919   0.0643   0.1117   0.1057   0.0802   0.0811   3.2330   1.2112   2.8379   1.0612 0.3950934 1.610305 
1 1 1    5   25   67 o   3.1326   0.8034   0.0980   0.0683   0.0397   0.0957   0.1585   0.0976   2.6188   1.0939   3.6463   1.1769 -1.027530 1.606768 
1 1 1    5   25   68 o   2.6045   0.7262   0.0408   0.0600   0.1051   0.0856  -0.0213   0.0842   3.0986   1.0989   2.1104   0.9497 0.9882708 1.452399 
1 1 1    5   25   69 o   2.1250   0.6624  -0.0077   0.0551   0.0132   0.0796  -0.0269   0.0764   2.2723   0.9753   1.9776   0.8966 0.2947853 1.324754 
1 1 1    5   25   70 o   2.5650   0.6906   0.0527   0.0504   0.0942   0.0755   0.0193   0.0678   2.9498   1.0336   2.1802   0.9163 0.7695966 1.381270 
1 1 1    5   26    0 o   38.933   1.6527   15.333   1.8063   15.333   1.8063   15.333   1.8063   38.933   2.3372   38.933   2.3372 0.000000 0.000000 
1 1 1    5   26    1 o   84.774   0.9997   71.859   1.6945   69.919   2.3598   73.923   2.4346   83.594   1.4115   85.954   1.4162 -2.359901 1.999488 
1 1 1    5   26    2 o  152.937   1.2283  234.409   3.7354  237.071   5.0353  231.151   5.5706  153.911   1.6358  151.962   1.8329 1.948868 2.456669 
1 1 1    5   26    3 o  125.774   1.2301  157.986   3.0670  155.800   4.0623  160.883   4.6771  124.772   1.6279  126.777   1.8446 -2.005157 2.460203 
1 1 1    5   26    4 o  205.243   1.2303  421.341   5.0255  424.417   7.5014  418.837   6.7690  205.913   1.8215  204.573   1.6544 1.340591 2.460691 
1 1 1    5   26    5 o   88.155   1.0549   77.881   1.8382   78.539   2.4269   76.995   2.8155   88.597   1.3696   87.713   1.6049 0.8839417 2.109882 
1 1 1    5   26    6 o  129.431   0.9868  167.710   2.5527  164.818   3.6596  170.449   3.5625  128.342   1.4257  130.520   1.3647 -2.177429 1.973608 
1 1 1    5   26    7 o   77.799   1.0184   60.546   1.5842   59.786   2.2085   61.351   2.2737   77.297   1.4286   78.301   1.4519 -1.004150 2.036891 
1 1 1    5   26    8 o   37.500   1.6149   14.108   1.2089   14.997   1.7014   13.203   1.7181   38.696   2.1984   36.304   2.3663 2.392624 3.229900 
1 1 1    5   26    9 o  181.954   1.1689  331.359   4.2536  331.742   6.0282  330.978   6.0029  182.059   1.6556  181.849   1.6505 0.2093201 2.337759 
1 1 1    5   26   10 o  111.352   0.9162  124.055   2.0405  123.425   2.8719  124.698   2.8996  111.066   1.2929  111.637   1.2987 -0.5711365 1.832494 
1 1 1    5   26   11 o   95.396   0.9114   91.053   1.7389   91.919   2.4638   90.194   2.4544   95.847   1.2853   94.944   1.2926 0.9039078 1.822824 
1 1 1    5   26   12 o  241.972   1.3022  586.203   6.3021  585.603   8.9117  586.802   8.9134  241.848   1.8424  242.096   1.8409 -0.2476349 2.604482 
1 1 1    5   26   13 o  202.601   1.1390  410.819   4.6151  407.263   6.4798  414.479   6.5747  201.712   1.6062  203.490   1.6155 -1.777954 2.278084 
1 1 1    5   26   14 o   75.757   1.3740   57.411   2.0639   56.993   2.7399   57.960   3.1380   75.446   1.8158   76.069   2.0626 -0.6236572 2.747985 
1 1 1    5   26   15 o  151.268   0.9553  228.986   2.8902  227.694   4.0808  230.285   4.0940  150.839   1.3527  151.696   1.3494 -0.8560944 1.910687 
1 1 1    5   26   16 f  185.228   1.1213  343.453   4.1540  344.622   5.8946  342.300   5.8550  185.541   1.5885  184.916   1.5832 0.6253052 2.242696 
1 1 1    5   26   17 o   32.143   1.7383   10.321   1.1110   8.8578   1.5245   11.978   1.6225   29.719   2.5649   34.568   2.3468 -4.848356 3.476554 
1 1 1    5   26   18 f  100.999   1.0069  102.406   2.0024  100.320   3.1015  103.897   2.6221  100.106   1.5491  101.892   1.2867 -1.786201 2.013788 
1 1 1    5   26   19 o  157.721   1.0103  248.981   3.1866  251.111   4.5304  246.895   4.4831  158.389   1.4302  157.053   1.4273 1.335159 2.020503 
1 1 1    5   26   20 o   35.564   1.7795   12.821   1.2516   10.923   1.8038   14.584   1.7380   32.988   2.7340   38.139   2.2785 -5.150627 3.558957 
1 1 1    5   26   21 o   86.618   0.8613   75.067   1.4913   74.516   2.0717   75.660   2.1485   86.289   1.2004   86.947   1.2355 -0.6579208 1.722638 
1 1 1    5   26   22 o   70.501   1.0819   49.012   1.5018   53.960   2.3829   45.751   1.9344   73.402   1.6232   67.600   1.4308 5.802292 2.163735 
1 1 1    5   26   23 o   77.596   0.9958   60.175   1.5420   61.825   2.2702   58.762   2.1011   78.579   1.4445   76.613   1.3712 1.966194 1.991699 
1 1 1    5   26   24 o   32.063   1.6087   10.300   1.0309   10.789   1.4897   9.8510   1.4280   32.792   2.2715   31.334   2.2787 1.458082 3.217477 
1 1 1    5   26   25 o  148.835   1.0289  221.255   3.0549  229.643   4.5143  214.169   4.1493  151.425   1.4906  146.244   1.4186 5.180328 2.057753 
1 1 1    5   26   26 o   81.066   1.0119   65.759   1.5954   65.568   2.0304   66.067   2.5794   80.927   1.2545   81.206   1.5882 -0.2788467 2.023892 
1 1 1    5   26   27 o   37.434   1.2745   14.121   0.9490   15.511   1.3259   12.660   1.3589   39.339   1.6853   35.530   1.9124 3.809368 2.549013 
1 1 1    5   26   28 o   75.725   0.8626   57.408   1.3062   56.713   1.8322   58.126   1.8627   75.259   1.2173   76.191   1.2224 -0.9313736 1.725110 
1 1 1    5   26   29 f  107.330   0.8076  115.273   1.7322  113.680   2.3968  117.014   2.5063  106.557   1.1246  108.104   1.1592 -1.547249 1.615120 
1 1 1    5   26   30 o   32.769   1.1442   10.758   0.7495   10.367   1.0425   11.176   1.0784   32.153   1.6211   33.385   1.6151 -1.231876 2.288329 
1 1 1    5   26   31 o   60.430   0.7685   36.556   0.9285   36.190   1.2940   36.944   1.3332   60.119   1.0762   60.741   1.0974 -0.6217346 1.537063 
1 1 1    5   26   32 o   56.958   0.8257   32.471   0.9402   31.702   1.3054   33.300   1.3553   56.259   1.1602   57.658   1.1753 -1.399052 1.651495 
1 1 1    5   26   33 o   77.485   0.6671   60.111   1.0338   59.270   1.4587   60.960   1.4653   76.940   0.9479   78.030   0.9390 -1.090111 1.334229 
1 1 1    5   26   34 o   69.406   0.6544   48.234   0.9083   48.720   1.2888   47.754   1.2804   69.754   0.9238   69.059   0.9271 0.6954498 1.308751 
1 1 1    5   26   35 o   67.946   0.6963   46.339   0.9340   46.857   1.2298   45.632   1.4356   68.406   0.8989   67.487   1.0636 0.9181824 1.392568 
1 1 1    5   26   36 o   27.903   0.9970   7.7772   0.5550   8.3917   0.8197   7.2570   0.7542   28.915   1.4174   26.890   1.4024 2.024776 1.993949 
1 1 1    5   26   37 o   50.303   0.6403   25.355   0.6439   24.992   0.9187   25.706   0.9028   49.947   0.9196   50.659   0.8911 -0.7116928 1.280548 
1 1 1    5   26   38 o   44.663   0.6716   19.972   0.5947   20.150   0.9041   19.837   0.7896   44.831   1.0084   44.495   0.8872 0.3359985 1.343148 
1 1 1    5   26   39 o   43.623   0.6348   19.021   0.5514   19.613   0.8250   18.543   0.7412   44.231   0.9326   43.015   0.8615 1.215981 1.269668 
1 1 1    5   26   40 o   32.988   0.7024   10.950   0.4614   10.484   0.6766   11.356   0.6308   32.324   1.0466   33.653   0.9372 -1.328770 1.404896 
1 1 1    5   26   41 o   38.537   0.6173   14.865   0.4746   15.255   0.7000   14.534   0.6455   39.000   0.8974   38.074   0.8478 0.9259377 1.234535 
1 1 1    5   26   42 o   16.012   1.2848   2.6208   0.4039   2.4980   0.6260   2.7083   0.5286   15.664   1.9983   16.360   1.6154 -0.6962595 2.569610 
1 1 1    5   26   43 o   29.499   0.6519   8.7175   0.3828   8.9664   0.5732   8.5172   0.5142   29.873   0.9594   29.126   0.8827 0.7473164 1.303707 
1 1 1    5   26   44 o   20.588   0.8582   4.1179   0.3462   5.1326   0.5625   3.4993   0.4392   22.549   1.2473   18.628   1.1790 3.920977 1.716350 
1 1 1    5   26   45 o   17.770   0.9553   3.2270   0.3343   3.3796   0.4426   3.0242   0.5102   18.287   1.2102   17.254   1.4784 1.033016 1.910536 
1 1 1    5   26   46 o   14.539   0.9466   2.1442   0.2752   2.1906   0.3954   2.1006   0.3832   14.690   1.3459   14.388   1.3316 0.3025970 1.893283 
1 1 1    5   26   47 o   23.588   0.6106   5.6161   0.2871   5.7814   0.3943   5.4294   0.4190   23.966   0.8225   23.210   0.9026 0.7564697 1.221203 
1 1 1    5   26   48 o   16.002   0.7260   2.5832   0.2318   2.8261   0.3388   2.3693   0.3180   16.709   1.0137   15.295   1.0395 1.414686 1.451953 
1 1 1    5   26   49 o   11.006   0.9474   1.2563   0.2059   1.1003   0.3027   1.3906   0.2809   10.337   1.4640   11.676   1.2029 -1.338765 1.894754 
1 1 1    5   26   50 o   4.5962   1.3160   0.0873   0.1920   0.2178   0.2824  -0.0248   0.2619   5.1851   1.9703   4.0074   1.7451 1.177743 2.632020 
1 1 1    5   26   51 o   9.9060   0.8821   1.0102   0.1737   1.0098   0.2603   1.0106   0.2332   9.8880   1.3162   9.9241   1.1747 -0.3606415E-01 1.764203 
1 1 1    5   26   52 o   19.665   0.4808   3.9079   0.1891   3.8031   0.2675   4.0125   0.2673   19.399   0.6894   19.931   0.6704 -0.5324173 0.9616733 
1 1 1    5   26   53 o   21.626   0.4145   4.7125   0.1790   4.5482   0.2447   4.9015   0.2625   21.225   0.5765   22.027   0.5958 -0.8017864 0.8290004 
1 1 1    5   26   54 o   8.8074   0.8157   0.8049   0.1342   0.8282   0.2371   0.7939   0.1628   8.8326   1.3424   8.7822   0.9269 0.5042458E-01 1.631338 
1 1 1    5   26   55 o   8.1999   0.8088   0.7118   0.1320   0.7723   0.1842   0.6480   0.1892   8.5848   1.0729   7.8150   1.2107 0.7697864 1.617656 
1 1 1    5   26   56 o   10.606   0.5403   1.1596   0.1144   1.1108   0.1645   1.2053   0.1592   10.378   0.7923   10.834   0.7347 -0.4558020 1.080584 
1 1 1    5   26   57 o   7.4058   0.7012   0.5784   0.1037   0.6083   0.1518   0.5522   0.1420   7.5809   1.0014   7.2307   0.9817 0.3502226 1.402336 
1 1 1    5   26   58 o   4.8157   0.9456   0.2686   0.0943   0.2644   0.1334   0.2728   0.1334   4.7780   1.3411   4.8533   1.3336 -0.7538319E-01 1.891285 
1 1 1    5   26   59 o   9.0909   0.4263   0.8207   0.0760   0.7010   0.0964   1.0168   0.1234   8.2565   0.5837   9.9253   0.6215 -1.668785 0.8526349 
1 1 1    5   26   60 o   9.0170   0.3312   0.8344   0.0477   0.8362   0.0534   0.8274   0.1061   9.1031   0.2932   8.9309   0.5939 0.1722202 0.6623119 
1 1 1    5   26   61 o   5.2985   0.9310   0.3536   0.0953   0.3434   0.1627   0.3589   0.1176   5.0745   1.4998   5.5224   1.1034 -0.4478550 1.861993 
1 1 1    5   26   62 o   5.0174   0.9412   0.3164   0.0960   0.2860   0.1308   0.3518   0.1413   4.7561   1.3258   5.2787   1.3364 -0.5225906 1.882457 
1 1 1    5   26   63 o   4.8754   0.8825   0.2972   0.0867   0.3241   0.1151   0.2619   0.1318   5.2158   1.1346   4.5351   1.3519 0.6806970 1.764929 
1 1 1    5   26   64 o   5.5848   0.6750   0.3257   0.0712   0.4576   0.1227   0.2586   0.0875   6.4081   0.9571   4.7615   0.9520 1.646557 1.350003 
1 1 1    5   26   65 o   2.1836   0.6871  -0.0349   0.0645  -0.1153   0.0936   0.0381   0.0891   1.8183   0.8751   2.5489   1.0597 -0.7306501 1.374298 
1 1 1    5   26   66 o   2.9594   0.7681   0.0828   0.0587   0.1308   0.0960   0.0541   0.0741   3.3740   1.1668   2.5449   0.9991 0.8290596 1.536137 
1 1 1    5   26   67 o   2.4429   0.7325   0.0246   0.0623   0.0138   0.0899   0.0346   0.0863   2.3892   1.0311   2.4967   1.0407 -0.1075320 1.465010 
1 1 1    5   26   68 o   2.1304   0.6656  -0.0120   0.0568  -0.0436   0.0813   0.0183   0.0794   1.9542   0.8991   2.3067   0.9816 -0.3524607 1.331157 
1 1 1    5   26   69 o   2.4741   0.6592   0.0353   0.0512  -0.0442   0.0740   0.1084   0.0710   1.8499   0.8538   3.0983   1.0045 -1.248351 1.318332 
1 1 1    5   27    0 o  125.196   0.9191  156.837   3.2539  156.837   3.2539  156.837   3.2539  125.196   1.2998  125.196   1.2998 0.000000 0.000000 
1 1 1    5   27    1 o  132.788   0.9840  176.456   2.5985  176.375   3.8875  176.521   3.4936  132.755   1.4641  132.820   1.3152 -0.6491089E-01 1.968084 
1 1 1    5   27    2 o  211.693   1.1830  448.564   5.0083  451.393   7.1175  445.789   7.0487  212.353   1.6759  211.032   1.6701 1.321518 2.365927 
1 1 1    5   27    3 o   89.862   1.0696   81.082   1.8837   79.479   2.9621   82.170   2.4409   89.106   1.6621   90.618   1.3468 -1.511719 2.139293 
1 1 1    5   27    4 o   77.283   0.9719   59.747   1.5016   62.194   2.1438   57.391   2.1039   78.836   1.3596   75.730   1.3891 3.106583 1.943726 
1 1 1    5   27    5 o   81.959   0.9389   67.208   1.5383   66.928   2.1432   67.506   2.2093   81.783   1.3103   82.134   1.3449 -0.3509445 1.877700 
1 1 1    5   27    6 o   46.190   1.2897   21.345   1.1908   20.390   1.6601   22.358   1.7091   45.126   1.8394   47.255   1.8083 -2.129162 2.579441 
1 1 1    5   27    7 o  218.380   1.2590  477.715   5.4805  480.334   7.4641  474.650   8.0728  219.042   1.7038  217.719   1.8539 1.322403 2.517948 
1 1 1    5   27    8 f  121.231   1.0246  147.112   2.4839  145.394   3.5282  148.800   3.4976  120.528   1.4636  121.934   1.4342 -1.405861 2.049197 
1 1 1    5   27    9 o   46.598   1.2363   21.736   1.1517   20.923   1.6168   22.574   1.6411   45.712   1.7684   47.483   1.7281 -1.770424 2.472563 
1 1 1    5   27   10 o  210.561   1.1642  443.858   4.9026  445.165   6.9518  442.563   6.9149  210.869   1.6484  210.252   1.6444 0.6166687 2.328353 
1 1 1    5   27   11 o   86.065   0.8896   74.122   1.5313   73.898   2.1585   74.349   2.1727   85.935   1.2559   86.196   1.2603 -0.2614899 1.779223 
1 1 1    5   27   12 o   28.236   1.7726   7.9991   0.9999   7.5377   1.4103   8.4654   1.4178   27.415   2.5722   29.057   2.4396 -1.642265 3.545136 
1 1 1    5   27   13 o   66.901   0.9382   44.793   1.2553   45.094   1.7773   44.493   1.7731   67.126   1.3239   66.677   1.3296 0.4489899 1.876307 
1 1 1    5   27   14 o  119.769   0.8616  143.540   2.0638  142.649   2.9098  144.441   2.9276  119.395   1.2186  120.142   1.2184 -0.7476654 1.723176 
1 1 1    5   27   15 o   94.257   0.8382   88.899   1.5801   88.101   2.2262   89.709   2.2430   93.830   1.1863   94.683   1.1845 -0.8523865 1.676375 
1 1 1    5   27   16 o   82.007   0.8818   67.356   1.4442   66.227   2.0885   68.390   1.9992   81.346   1.2837   82.668   1.2092 -1.321381 1.763511 
1 1 1    5   27   17 o   21.076   2.1406   4.4635   0.9022   4.5632   1.2822   4.3658   1.2697   21.310   3.0084   20.843   3.0459 0.4670753 4.281151 
1 1 1    5   27   18 o   64.456   1.0107   41.517   1.2881   42.101   1.9829   41.090   1.6942   64.843   1.5290   64.070   1.3221 0.7731171 2.021359 
1 1 1    5   27   19 o   78.949   0.8829   62.313   1.3919   63.621   2.0358   61.166   1.9072   79.724   1.2768   78.174   1.2198 1.549911 1.765858 
1 1 1    5   27   20 o   40.954   1.2418   16.795   1.0148   16.937   1.4898   16.673   1.3860   41.112   1.8119   40.796   1.6987 0.3167992 2.483694 
1 1 1    5   27   21 o   48.941   1.2426   24.030   1.2140   24.564   1.6783   23.444   1.7584   49.515   1.6947   48.366   1.8178 1.148960 2.485220 
1 1 1    5   27   22 o  104.442   0.9547  109.222   1.9941  109.027   2.8371  109.413   2.8032  104.349   1.3594  104.535   1.3408 -0.1862793 1.909402 
1 1 1    5   27   23 o   76.025   0.9550   57.875   1.4519   57.731   2.0368   58.023   2.0701   75.930   1.3412   76.120   1.3598 -0.1899643 1.909912 
1 1 1    5   27   24 o   81.364   0.9273   66.321   1.5080   67.164   2.1021   65.426   2.1645   81.900   1.2834   80.829   1.3389 1.071388 1.854659 
1 1 1    5   27   25 o   79.011   0.8173   62.496   1.2895   62.463   1.7735   62.534   1.8781   78.991   1.1226   79.030   1.1882 -0.3913116E-01 1.634657 
1 1 1    5   27   26 o   55.043   0.8899   30.376   0.9753   30.722   1.3226   29.964   1.4438   55.391   1.1939   54.695   1.3198 0.6955986 1.779715 
1 1 1    5   27   27 o   70.614   0.7713   49.930   1.0889   51.499   1.5426   48.372   1.5373   71.721   1.0754   69.507   1.1059 2.213867 1.542565 
1 1 1    5   27   28 o   45.116   0.9702   20.420   0.8743   19.347   1.2422   21.473   1.2308   43.937   1.4136   46.294   1.3293 -2.356937 1.940458 
1 1 1    5   27   29 o   37.498   1.0293   14.028   0.7696   15.675   1.1294   12.600   1.0514   39.544   1.4280   35.452   1.4829 4.092579 2.058698 
1 1 1    5   27   30 o   23.364   1.4817   5.4776   0.6917   5.7979   1.0042   5.1886   0.9540   24.013   2.0910   22.716   2.0999 1.297308 2.963404 
1 1 1    5   27   31 o   25.892   1.3469   6.7942   0.6912   5.8832   0.9930   7.6506   0.9628   24.184   2.0530   27.601   1.7441 -3.417038 2.693879 
1 1 1    5   27   32 o   61.507   0.7467   37.894   0.9180   38.031   1.3224   37.767   1.2753   61.613   1.0731   61.402   1.0385 0.2105713 1.493325 
1 1 1    5   27   33 o   61.057   0.7222   37.353   0.8817   37.657   1.2351   37.037   1.2590   61.312   1.0072   60.802   1.0353 0.5102997 1.444411 
1 1 1    5   27   34 o   26.156   1.1590   6.8947   0.6037   7.6307   0.8541   6.1598   0.8535   27.562   1.5494   24.750   1.7242 2.811703 2.318077 
1 1 1    5   27   35 o   16.330   1.6991   2.6989   0.5546   2.5789   0.7761   2.8242   0.7930   15.957   2.4318   16.704   2.3737 -0.7468376 3.398221 
1 1 1    5   27   36 o   25.667   1.0610   6.6293   0.5441   6.9577   0.7697   6.3011   0.7694   26.306   1.4629   25.027   1.5371 1.279022 2.121973 
1 1 1    5   27   37 o   44.072   0.7052   19.468   0.6210   19.698   0.9016   19.261   0.8565   44.317   1.0172   43.828   0.9771 0.4892693 1.410469 
1 1 1    5   27   38 o   47.096   0.6221   22.237   0.5859   21.969   0.8338   22.500   0.8233   46.813   0.8906   47.378   0.8689 -0.5652122 1.244222 
1 1 1    5   27   39 o   58.837   0.5952   34.722   0.6952   34.569   1.0476   34.841   0.9292   58.712   0.8921   58.961   0.7880 -0.2492828 1.190305 
1 1 1    5   27   40 o   26.511   0.7924   7.0708   0.4198   6.7088   0.5929   7.4346   0.5944   25.827   1.1478   27.195   1.0928 -1.368504 1.584833 
1 1 1    5   27   41 o   27.628   0.7112   7.6808   0.3925   7.3528   0.5598   7.9980   0.5506   27.043   1.0350   28.213   0.9757 -1.169924 1.422418 
1 1 1    5   27   42 o   33.900   0.5830   11.528   0.3951   11.954   0.5679   11.128   0.5500   34.507   0.8228   33.292   0.8261 1.215092 1.165943 
1 1 1    5   27   43 f   13.144   1.1649   1.7490   0.3039   1.8493   0.4639   1.6736   0.4023   13.461   1.7231   12.828   1.5682 0.6329098 2.329855 
1 1 1    5   27   44 o   16.709   0.9040   2.8326   0.3015   2.6545   0.4285   3.0074   0.4244   16.180   1.3241   17.238   1.2311 -1.058081 1.808004 
1 1 1    5   27   45 o   10.529   1.2708   1.1803   0.2563   0.9313   0.3697   1.4106   0.3556   9.3038   2.0426   11.755   1.5126 -2.450909 2.541659 
1 1 1    5   27   46 o   22.760   0.5636   5.2239   0.2561   5.0557   0.3698   5.3788   0.3549   22.402   0.8255   23.118   0.7675 -0.7161789 1.127160 
1 1 1    5   27   47 o   4.6699   1.3756   0.0574   0.2147   0.1551   0.3117  -0.0308   0.2962   5.0796   2.0312   4.2601   1.8556 0.8195200 2.751161 
1 1 1    5   27   48 o   5.8130   1.3860   0.3190   0.1978   0.4852   0.2896   0.1738   0.2707   6.7073   2.0053   4.9188   1.9139 1.788581 2.772025 
1 1 1    5   27   49 o   5.5796   1.3375   0.2990   0.1807   0.4266   0.2700   0.1955   0.2432   6.2956   1.9473   4.8636   1.8340 1.432003 2.675039 
1 1 1    5   27   50 o   6.4111   1.2773   0.4442   0.1701   0.5206   0.2580   0.3854   0.2263   6.8608   1.8412   5.9614   1.7708 0.8993964 2.554603 
1 1 1    5   27   51 o   9.2281   0.8506   0.8735   0.1562   0.9957   0.2345   0.7761   0.2093   9.8041   1.1961   8.6521   1.2096 1.151948 1.701149 
1 1 1    5   27   52 o   6.0333   1.1352   0.3873   0.1445   0.5873   0.2205   0.2369   0.1912   7.2698   1.5616   4.7968   1.6482 2.473028 2.270481 
1 1 1    5   27   53 f   10.131   0.6274   1.0240   0.1252   1.2815   0.1980   0.8526   0.1616   11.160   0.8872   9.1023   0.8875 2.057390 1.254875 
1 1 1    5   27   54 o   8.1758   0.8734   0.7140   0.1428   0.7275   0.2029   0.7007   0.2010   8.2550   1.2288   8.0965   1.2414 0.1584673 1.746719 
1 1 1    5   27   55 o   8.5313   0.8785   0.8102   0.1420   0.6357   0.2063   0.9673   0.1958   7.4883   1.4290   9.5743   1.0224 -2.086006 1.757086 
1 1 1    5   27   56 o   11.839   0.6056   1.5239   0.1369   1.1191   0.2051   1.8493   0.1839   10.270   0.9985   13.407   0.6857 -3.137018 1.211297 
1 1 1    5   27   57 o   7.2249   0.7133   0.5588   0.1030   0.5933   0.1488   0.5272   0.1426   7.4425   1.0000   7.0074   1.0174 0.4351482 1.426567 
1 1 1    5   27   58 f   4.2063   0.9611   0.2088   0.0920   0.2199   0.1328   0.1985   0.1275   4.2981   1.3719   4.1145   1.3464 0.1835990 1.922204 
1 1 1    5   27   59 o   5.0827   0.8692   0.3147   0.0871   0.2889   0.1323   0.3345   0.1158   4.8207   1.3300   5.3448   1.1194 -0.5241528 1.738336 
1 1 1    5   27   60 o   3.6507   0.9115   0.1602   0.0858   0.0970   0.1406   0.1977   0.1082   3.2860   1.3445   4.0154   1.2312 -0.7293866 1.823084 
1 1 1    5   27   61 o   4.4014   0.8673   0.2230   0.0821   0.3510   0.1290   0.1359   0.1064   5.3625   1.2283   3.4402   1.2247 1.922332 1.734545 
1 1 1    5   27   62 o   4.1919   0.8431   0.2128   0.0737   0.2305   0.1106   0.1986   0.0989   4.3303   1.2229   4.0535   1.1608 0.2768507 1.686110 
1 1 1    5   27   63 o   2.4916   0.7121   0.0316   0.0573  -0.0150   0.0779   0.0863   0.0845   2.0686   0.9229   2.9146   1.0848 -0.8459914 1.424265 
1 1 1    5   27   64 o   2.8174   0.7808   0.0702   0.0645   0.0518   0.0924   0.0877   0.0902   2.6781   1.0919   2.9567   1.1163 -0.2786138 1.561526 
1 1 1    5   27   65 o   3.1470   0.8011   0.1060   0.0636   0.0949   0.0823   0.1226   0.1003   2.9859   1.0754   3.3082   1.1878 -0.3222392 1.602260 
1 1 1    5   27   66 o   2.3783   0.7273   0.0113   0.0634   0.0003   0.0868   0.0240   0.0929   2.2705   0.9965   2.4861   1.0598 -0.2155740 1.454657 
1 1 1    5   27   67 o   2.3465   0.7002   0.0172   0.0573  -0.0143   0.0790   0.0521   0.0833   2.0872   0.9303   2.6059   1.0467 -0.5187199 1.400414 
1 1 1    5   27   68 o   2.2085   0.6659   0.0140   0.0519   0.0058   0.0733   0.0222   0.0735   2.1461   0.9288   2.2708   0.9544 -0.1247044 1.331720 
1 1 1    5   28    0 o  203.648   1.2566  415.113   7.2369  415.113   7.2369  415.113   7.2369  203.648   1.7771  203.648   1.7771 0.000000 0.000000 
1 1 1    5   28    1 f   80.082   0.9031   64.175   1.4464   65.407   2.0527   62.961   2.0384   80.845   1.2695   79.319   1.2849 1.526627 1.806293 
1 1 1    5   28    2 o   42.695   1.3005   18.257   1.1104   18.098   1.5709   18.415   1.5699   42.510   1.8477   42.881   1.8306 -0.3707314 2.600924 
1 1 1    5   28    3 o  182.923   1.0785  334.856   3.9419  337.260   5.7075  332.663   5.4507  183.547   1.5548  182.299   1.4950 1.247665 2.156917 
1 1 1    5   28    4 o   17.625   2.9465   3.0512   1.0543   1.7171   1.3734   4.9660   1.6453   13.369   4.4181   21.882   3.8996 -8.512850 5.892925 
1 1 1    5   28    5 o  179.988   1.0441  324.276   3.7584  323.561   5.2981  324.999   5.3325  179.789   1.4734  180.187   1.4797 -0.3981323 2.088170 
1 1 1    5   28    6 o   50.211   1.1605   25.301   1.1601   25.925   1.5792   24.569   1.7099   50.889   1.5516   49.533   1.7261 1.355213 2.320953 
1 1 1    5   28    7 o   55.518   1.0193   30.865   1.1312   32.039   1.5989   29.688   1.6006   56.577   1.4130   54.460   1.4696 2.117271 2.038698 
1 1 1    5   28    8 f  109.110   0.8496  119.111   1.8539  120.806   2.6430  117.469   2.6010  109.874   1.2027  108.346   1.2003 1.528030 1.699225 
1 1 1    5   28    9 o  104.805   0.8458  109.843   1.7722  112.996   2.5469  106.883   2.4676  106.262   1.1984  103.348   1.1938 2.914116 1.691568 
1 1 1    5   28   10 o   36.295   1.3707   13.214   0.9931   14.188   1.4064   12.245   1.4024   37.634   1.8685   34.957   2.0060 2.677174 2.741382 
1 1 1    5   28   11 o   95.578   0.8762   91.425   1.6745   88.957   2.3600   93.926   2.3763   94.278   1.2516   96.877   1.2265 -2.598717 1.752372 
1 1 1    5   28   12 o   72.691   0.8673   52.876   1.2607   52.278   1.7702   53.490   1.7960   72.274   1.2247   73.107   1.2283 -0.8327332 1.734517 
1 1 1    5   28   13 o   83.653   0.8264   70.026   1.3825   69.231   1.9438   70.839   1.9668   83.173   1.1685   84.133   1.1689 -0.9598694 1.652789 
1 1 1    5   28   14 o   54.081   1.0425   29.312   1.1265   28.360   1.6107   30.224   1.5761   53.218   1.5133   54.943   1.4343 -1.725258 2.085003 
1 1 1    5   28   15 o  132.008   0.9405  174.448   2.4827  174.516   3.5463  174.382   3.4767  132.032   1.3430  131.984   1.3171 0.4817200E-01 1.881048 
1 1 1    5   28   16 o   39.343   1.2855   15.515   1.0105   15.425   1.4602   15.597   1.3998   39.232   1.8610   39.453   1.7740 -0.2212715 2.571068 
1 1 1    5   28   17 o   58.623   0.9945   34.372   1.1649   35.298   1.6912   33.535   1.6069   59.373   1.4243   57.873   1.3883 1.499825 1.988912 
1 1 1    5   28   18 o  159.044   1.0214  253.310   3.2489  254.368   4.6057  252.261   4.5838  159.374   1.4449  158.713   1.4440 0.6612854 2.042806 
1 1 1    5   28   19 o  126.469   0.9123  160.137   2.3076  159.784   3.2583  160.493   3.2687  126.329   1.2896  126.609   1.2909 -0.2796631 1.824669 
1 1 1    5   28   20 o   48.953   1.0768   23.924   1.0524   25.698   1.5412   22.374   1.4406   50.647   1.5215   47.259   1.5242 3.388885 2.153627 
1 1 1    5   28   21 o   36.710   1.2670   13.487   0.9255   11.705   1.2787   15.448   1.3414   34.163   1.8714   39.256   1.7085 -5.093338 2.534014 
1 1 1    5   28   22 o   52.083   0.9046   27.176   0.9416   25.935   1.3299   28.423   1.3334   50.888   1.3066   53.277   1.2514 -2.388187 1.809219 
1 1 1    5   28   23 f   52.844   0.8808   27.951   0.9306   28.668   1.3345   27.273   1.2985   53.503   1.2471   52.185   1.2441 1.318130 1.761594 
1 1 1    5   28   24 o  113.279   0.7942  128.438   1.7986  130.076   2.5880  126.907   2.5014  113.976   1.1353  112.582   1.1109 1.393982 1.588437 
1 1 1    5   28   25 o   10.271   2.7117   0.7182   0.7877   1.3140   1.0836   0.0507   1.1470   11.710   3.9244   8.8324   3.7432 2.877453 5.423309 
1 1 1    5   28   26 o   66.377   0.8547   44.151   1.1325   44.443   1.5574   43.825   1.6498   66.613   1.1690   66.141   1.2472 0.4718933 1.709387 
1 1 1    5   28   27 o   83.233   0.8073   69.400   1.3422   69.132   1.9461   69.644   1.8537   83.076   1.1713   83.390   1.1114 -0.3140259 1.614679 
1 1 1    5   28   28 o   18.131   2.2232   3.4696   0.7699   4.0400   1.0446   2.7916   1.1390   20.008   2.6106   16.254   3.5994 3.753929 4.446442 
1 1 1    5   28   29 o   21.250   1.5337   4.5237   0.6484   3.9190   0.8855   5.2228   0.9521   19.721   2.2452   22.778   2.0900 -3.056906 3.067392 
1 1 1    5   28   30 f   41.743   0.8647   17.498   0.7207   18.255   1.0059   16.698   1.0332   42.677   1.1785   40.809   1.2658 1.867500 1.729491 
1 1 1    5   28   31 o   61.657   0.7214   38.085   0.8896   38.289   1.2591   37.882   1.2570   61.822   1.0183   61.491   1.0221 0.3303719 1.442814 
1 1 1    5   28   32 o   60.454   0.6701   36.612   0.8101   36.552   1.1499   36.671   1.1415   60.405   0.9518   60.504   0.9433 -0.9916306E-01 1.340111 
1 1 1    5   28   33 o   30.016   1.0050   9.0576   0.6027   8.8948   0.8683   9.2089   0.8372   29.752   1.4591   30.281   1.3824 -0.5282307 2.009994 
1 1 1    5   28   34 o   29.404   0.9808   8.6909   0.5767   8.5998   0.8206   8.7798   0.8105   29.250   1.4028   29.558   1.3710 -0.3080673 1.961501 
1 1 1    5   28   35 o   30.134   0.9150   9.1050   0.5508   9.7039   0.7994   8.5635   0.7601   31.077   1.2861   29.192   1.3019 1.884737 1.830042 
1 1 1    5   28   36 o   67.161   0.6084   45.154   0.8166   43.812   1.1283   46.631   1.1835   66.116   0.8533   68.206   0.8676 -2.090675 1.216887 
1 1 1    5   28   37 o   32.565   0.7765   10.673   0.5018   10.462   0.7540   10.841   0.6724   32.266   1.1684   32.864   1.0230 -0.5980682 1.552944 
1 1 1    5   28   38 o   12.288   1.7050   1.6021   0.4079   1.9782   0.5721   1.2130   0.5819   13.936   2.0526   10.640   2.7230 3.296320 3.409971 
1 1 1    5   28   39 o   6.8891   1.9140   0.1636   0.4058   0.6418   0.6231  -0.1886   0.5348   8.3398   2.9643   5.4384   2.4222 2.901422 3.828042 
1 1 1    5   28   40 o   4.6869   1.5559  -0.5630   0.3750  -0.3547   0.5341  -0.7656   0.5267   5.0642   2.3195   4.3095   2.0745 0.7546291 3.111835 
1 1 1    5   28   41 o   20.598   0.8485   4.2703   0.3487   4.4764   0.5156   4.0967   0.4733   21.051   1.2248   20.146   1.1746 0.9042664 1.697011 
1 1 1    5   28   42 o   12.080   1.2982   1.5001   0.3130   1.4469   0.4524   1.5490   0.4334   11.861   1.9069   12.298   1.7621 -0.4363546 2.596459 
1 1 1    5   28   43 o   14.167   1.0206   2.0311   0.2882   2.2699   0.4262   1.8299   0.3912   14.932   1.4272   13.402   1.4594 1.530701 2.041276 
1 1 1    5   28   44 o   30.325   0.4926   9.2473   0.2968   9.1985   0.4453   9.2863   0.3982   30.244   0.7362   30.406   0.6548 -0.1617355 0.9852497 
1 1 1    5   28   45 o   6.7548   1.5084   0.4591   0.2375   0.6745   0.3444   0.2638   0.3278   7.8557   2.1361   5.6539   2.1301 2.201841 3.016702 
1 1 1    5   28   46 o   21.003   0.5620   4.4435   0.2358   4.6018   0.3436   4.3026   0.3242   21.354   0.8046   20.652   0.7849 0.7014275 1.124036 
1 1 1    5   28   47 o   26.015   0.4455   6.7722   0.2286   7.0492   0.3569   6.5794   0.2977   26.451   0.6747   25.579   0.5819 0.8721390 0.8909460 
1 1 1    5   28   48 o   12.496   0.7348   1.5805   0.1827   1.7262   0.2759   1.4667   0.2438   12.999   1.0614   11.992   1.0166 1.006573 1.469675 
1 1 1    5   28   49 o   20.267   0.4148   4.1366   0.1662   4.1569   0.2553   4.1216   0.2190   20.298   0.6288   20.235   0.5411 0.6324005E-01 0.8296179 
1 1 1    5   28   50 o   9.1651   0.8735   0.8708   0.1594   0.9418   0.2393   0.8142   0.2138   9.4906   1.2605   8.8397   1.2095 0.6509085 1.746935 
1 1 1    5   28   51 o   10.854   0.6849   1.2231   0.1470   1.1554   0.2213   1.2766   0.1967   10.555   1.0482   11.153   0.8819 -0.5982952 1.369847 
1 1 1    5   28   52 o   11.379   0.5816   1.3419   0.1302   1.2551   0.1989   1.4070   0.1723   11.023   0.9023   11.734   0.7341 -0.7116508 1.163267 
1 1 1    5   28   53 o   7.4372   0.8860   0.6053   0.1268   0.5802   0.1935   0.6242   0.1679   7.1924   1.3948   7.6819   1.0930 -0.4895077 1.771984 
1 1 1    5   28   54 o   11.050   0.4971   1.2787   0.1067   1.1378   0.1664   1.3771   0.1391   10.482   0.7939   11.618   0.5986 -1.135999 0.9942998 
1 1 1    5   28   55 o   4.4355   1.0769   0.2000   0.1286   0.0351   0.1858   0.3517   0.1783   3.4480   1.4852   5.4229   1.5597 -1.974845 2.153757 
1 1 1    5   28   56 o   3.1830   0.9618   0.0258   0.1072  -0.0194   0.1380   0.0946   0.1704   2.7710   1.2324   3.5950   1.4769 -0.8240404 1.923555 
1 1 1    5   28   57 f   4.4018   0.9648   0.2337   0.0950   0.1871   0.1330   0.2823   0.1358   3.9940   1.3741   4.8095   1.3546 -0.8155551 1.929556 
1 1 1    5   28   58 o   4.7627   0.8079   0.2696   0.0766   0.2150   0.1051   0.3315   0.1119   4.2063   1.1938   5.3190   1.0890 -1.112628 1.615863 
1 1 1    5   28   59 o   4.4520   0.9473   0.2434   0.0870   0.2773   0.1538   0.2275   0.1056   4.5812   1.4775   4.3227   1.1859 0.2585735 1.894551 
1 1 1    5   28   60 f   8.1429   0.4361   0.6926   0.0660   0.6995   0.1172   0.6893   0.0798   8.1036   0.7232   8.1822   0.4876 -0.7852173E-01 0.8722124 
1 1 1    5   28   61 o   3.7500   0.7831   0.1710   0.0626   0.1397   0.1077   0.1869   0.0769   3.4762   1.2328   4.0238   0.9659 -0.5475168 1.566135 
1 1 1    5   28   62 f   2.6264   0.7742   0.0340   0.0685   0.0767   0.1005  -0.0029   0.0935   2.9257   1.1587   2.3271   1.0272 0.5985754 1.548462 
1 1 1    5   28   63 o   2.0473   0.6591  -0.0325   0.0587  -0.0255   0.0907  -0.0375   0.0769   2.1676   0.9801   1.9269   0.8816 0.2407320 1.318232 
1 1 1    5   28   64 o   5.0431   0.5857   0.2786   0.0570   0.2763   0.0750   0.2818   0.0877   5.0869   0.7368   4.9992   0.9107 0.8765268E-01 1.171407 
1 1 1    5   28   65 o   2.5783   0.7196   0.0548   0.0544   0.0544   0.0725   0.0553   0.0822   2.5333   0.9893   2.6233   1.0452 -0.9002662E-01 1.439146 
1 1 1    5   28   66 o   2.8493   0.7137   0.0850   0.0513   0.1031   0.0732   0.0675   0.0720   3.0407   1.0197   2.6579   0.9988 0.3827925 1.427390 
1 1 1    5   28   67 o   2.5401   0.6730   0.0600   0.0465   0.0738   0.0656   0.0460   0.0660   2.6841   0.9613   2.3960   0.9420 0.2880664 1.345914 
1 1 1    5   29    0 o  117.215   0.8545  137.494   2.8321  137.494   2.8321  137.494   2.8321  117.215   1.2084  117.215   1.2084 0.000000 0.000000 
1 1 1    5   29    1 o   81.151   0.8820   65.895   1.4287   65.623   1.9587   66.203   2.0886   80.975   1.2094   81.328   1.2840 -0.3526077 1.763926 
1 1 1    5   29    2 o  137.770   0.9862  189.709   2.7016  192.761   4.0604  187.285   3.6188  138.755   1.4631  136.785   1.3228 1.970093 1.972464 
1 1 1    5   29    3 o   51.794   1.2006   27.160   1.2160   28.396   1.5837   25.385   1.8981   53.255   1.4869   50.333   1.8856 2.922356 2.401299 
1 1 1    5   29    4 o   65.191   0.9441   42.523   1.2306   41.715   1.7161   43.378   1.7654   64.554   1.3292   65.828   1.3409 -1.273827 1.888108 
1 1 1    5   29    5 o  126.290   0.9526  159.684   2.4051  160.490   3.3582  158.834   3.4462  126.620   1.3261  125.961   1.3680 0.6591721 1.905213 
1 1 1    5   29    6 o   92.234   0.8564   85.143   1.5797   85.843   2.2373   84.448   2.2309   92.612   1.2079   91.855   1.2143 0.7562103 1.712775 
1 1 1    5   29    7 o   66.537   0.9068   44.307   1.2065   45.313   1.7180   43.328   1.6947   67.282   1.2767   65.791   1.2880 1.490822 1.813524 
1 1 1    5   29    8 o   95.842   0.8467   91.920   1.6228   92.950   2.3187   90.931   2.2720   96.368   1.2030   95.317   1.1918 1.051491 1.693418 
1 1 1    5   29    9 o   72.646   0.8982   52.806   1.3047   53.718   1.8720   51.944   1.8193   73.256   1.2777   72.036   1.2628 1.219490 1.796464 
1 1 1    5   29   10 o  131.127   0.9868  172.174   2.5873  171.305   3.6958  173.009   3.6232  130.801   1.4128  131.453   1.3781 -0.6527405 1.973618 
1 1 1    5   29   11 f   63.742   0.9977   40.654   1.2700   41.187   1.8533   40.182   1.7438   64.133   1.4448   63.350   1.3763 0.7832222 1.995467 
1 1 1    5   29   12 o   61.450   0.9937   37.717   1.2183   39.103   1.7980   36.541   1.6566   62.489   1.4387   60.411   1.3711 2.077633 1.987382 
1 1 1    5   29   13 o   30.349   1.6129   9.2466   0.9751   10.364   1.3981   8.1881   1.3607   32.140   2.1749   28.558   2.3823 3.581835 3.225788 
1 1 1    5   29   14 f   36.590   1.3779   13.425   1.0083   13.434   1.4267   13.417   1.4253   36.602   1.9490   36.579   1.9482 0.2334213E-01 2.755763 
1 1 1    5   29   15 o   57.878   1.1024   33.493   1.2748   35.230   1.8527   31.931   1.7569   59.300   1.5621   56.456   1.5560 2.844490 2.204853 
1 1 1    5   29   16 o   38.484   1.3202   14.838   1.0155   15.585   1.4586   14.134   1.4147   39.424   1.8499   37.543   1.8841 1.881477 2.640424 
1 1 1    5   29   17 o   61.427   0.9201   37.910   1.1257   36.145   1.6453   39.464   1.5435   60.073   1.3694   62.781   1.2293 -2.707306 1.840215 
1 1 1    5   29   18 o   25.569   1.5570   6.5700   0.7951   6.1652   1.1222   6.9782   1.1268   24.774   2.2649   26.363   2.1370 -1.589323 3.113931 
1 1 1    5   29   19 o  105.921   0.7913  112.288   1.6760  115.466   2.3920  109.223   2.3490  107.393   1.1137  104.448   1.1245 2.944984 1.582628 
1 1 1    5   29   20 o   98.416   0.8159   96.965   1.6016   96.707   2.1853   97.264   2.3541   98.280   1.1118   98.553   1.1943 -0.2731781 1.631713 
1 1 1    5   29   21 o   79.440   0.7931   63.093   1.2577   61.666   1.7195   64.735   1.8444   78.478   1.0956   80.402   1.1470 -1.924400 1.586152 
1 1 1    5   29   22 o  112.414   0.8120  126.557   1.8255  127.712   2.5830  125.403   2.5804  112.927   1.1437  111.900   1.1530 1.026787 1.623982 
1 1 1    5   29   23 o   45.871   0.9317   21.077   0.8546   21.461   1.2238   20.712   1.1940   46.278   1.3223   45.464   1.3131 0.8140297 1.863477 
1 1 1    5   29   24 o   45.910   0.9099   21.119   0.8351   21.938   1.1879   20.319   1.1743   46.791   1.2694   45.029   1.3039 1.761726 1.819733 
1 1 1    5   29   25 o   31.565   1.1422   9.9798   0.7159   8.4326   0.9871   11.697   1.0399   28.982   1.7029   34.147   1.5227 -5.165297 2.284405 
1 1 1    5   29   26 o   87.135   0.7578   76.015   1.3202   77.907   1.8949   74.230   1.8404   88.188   1.0743   86.083   1.0690 2.105316 1.515539 
1 1 1    5   29   27 o   68.758   0.7195   47.356   0.9894   47.177   1.3970   47.536   1.4014   68.627   1.0178   68.888   1.0172 -0.2608795 1.438945 
1 1 1    5   29   28 f   64.443   0.6882   41.596   0.8870   41.679   1.2619   41.516   1.2469   64.505   0.9782   64.381   0.9684 0.1247025 1.376447 
1 1 1    5   29   29 o   29.995   1.1701   9.0498   0.7009   9.1701   0.9685   8.9176   1.0155   30.209   1.6030   29.781   1.7049 0.4281578 2.340149 
1 1 1    5   29   30 o   46.286   0.8273   21.494   0.7654   21.773   1.0702   21.202   1.0952   46.596   1.1484   45.976   1.1911 0.6195908 1.654510 
1 1 1    5   29   31 o   29.167   1.1248   8.5361   0.6552   8.0789   0.8990   9.0542   0.9570   28.336   1.5863   29.997   1.5952 -1.660702 2.249606 
1 1 1    5   29   32 o   24.150   1.1357   5.8630   0.5479   5.4896   0.7586   6.2701   0.7921   23.345   1.6248   24.954   1.5872 -1.608526 2.271396 
1 1 1    5   29   33 o   75.642   0.6331   57.335   0.9577   58.341   1.3703   56.375   1.3389   76.290   0.8981   74.994   0.8927 1.295334 1.266263 
1 1 1    5   29   34 o   34.181   0.7671   11.758   0.5229   10.804   0.7439   12.689   0.7351   32.802   1.1339   35.561   1.0336 -2.758640 1.534259 
1 1 1    5   29   35 o   12.702   1.7731   1.7109   0.4342   1.6036   0.6235   1.8118   0.6050   12.280   2.6164   13.124   2.3936 -0.8438406 3.546115 
1 1 1    5   29   36 o   7.6908   1.9603   0.5000   0.3980   0.2391   0.5778   0.7357   0.5490   6.8302   2.7511   8.5513   2.7935 -1.721113 3.920676 
1 1 1    5   29   37 o   25.429   0.7837   6.5133   0.3981   6.3416   0.5729   6.6736   0.5535   25.100   1.1412   25.758   1.0745 -0.6581707 1.567414 
1 1 1    5   29   38 o   33.375   0.6477   11.182   0.4312   11.343   0.6360   11.044   0.5865   33.593   0.9467   33.158   0.8843 0.4354439 1.295483 
1 1 1    5   29   39 o   40.659   0.5536   16.573   0.4485   16.904   0.6669   16.300   0.6059   41.023   0.8129   40.296   0.7518 0.7271271 1.107238 
1 1 1    5   29   40 o   23.943   0.8243   5.6913   0.3710   6.0921   0.6563   5.5032   0.4498   24.512   1.3388   23.375   0.9621 1.136969 1.648673 
1 1 1    5   29   41 o   14.618   1.0858   2.1595   0.3158   2.4755   0.4728   1.9049   0.4244   15.578   1.5175   13.658   1.5535 1.919307 2.171696 
1 1 1    5   29   42 o   16.367   0.9041   2.6922   0.2931   2.9428   0.4536   2.5125   0.3841   17.002   1.3339   15.733   1.2208 1.269455 1.808262 
1 1 1    5   29   43 o   18.033   0.7655   3.3285   0.2734   3.7123   0.3782   2.9082   0.3958   19.154   0.9873   16.913   1.1700 2.241081 1.530939 
1 1 1    5   29   44 f   21.512   0.6036   4.6753   0.2596   4.8292   0.3677   4.5223   0.3666   21.868   0.8406   21.155   0.8665 0.7126808 1.207297 
1 1 1    5   29   45 f   9.9611   1.1611   1.0485   0.2256   0.9557   0.3167   1.1441   0.3215   9.4190   1.7464   10.503   1.5304 -1.084167 2.322106 
1 1 1    5   29   46 o   6.8975   1.4351   0.5241   0.2118   0.5774   0.2986   0.4701   0.3004   7.2161   2.0008   6.5789   2.0578 0.6371293 2.870139 
1 1 1    5   29   47 o   15.553   0.6100   2.4555   0.1886   2.4724   0.2830   2.4421   0.2530   15.588   0.9077   15.518   0.8151 0.7005692E-01 1.219983 
1 1 1    5   29   48 o   7.3607   1.1462   0.6131   0.1690   0.4006   0.2499   0.7921   0.2294   6.0190   1.8758   8.7023   1.3179 -2.683362 2.292482 
1 1 1    5   29   49 f   22.452   0.3816   5.1159   0.1698   4.8551   0.2543   5.3256   0.2280   21.917   0.5801   22.987   0.4959 -1.070185 0.7632099 
1 1 1    5   29   50 o   8.9574   0.8232   0.8470   0.1443   0.8221   0.2265   0.8639   0.1871   8.7980   1.2874   9.1168   1.0262 -0.3188725 1.646328 
1 1 1    5   29   51 o   14.710   0.4551   2.2209   0.1299   2.1311   0.2084   2.2780   0.1662   14.430   0.7220   14.990   0.5542 -0.5595570 0.9101726 
1 1 1    5   29   52 o   13.253   0.4306   1.8158   0.1122   1.6123   0.1687   1.9774   0.1503   12.550   0.6720   13.956   0.5385 -1.406371 0.8611036 
1 1 1    5   29   53 o   7.6690   0.6781   0.6167   0.1037   0.6785   0.1543   0.5657   0.1400   8.0159   0.9622   7.3220   0.9558 0.6939006 1.356218 
1 1 1    5   29   54 o   5.9952   0.8558   0.3986   0.0979   0.4606   0.1534   0.3559   0.1273   6.3702   1.2486   5.6202   1.1707 0.7499428 1.711579 
1 1 1    5   29   55 o   2.5803   0.8410  -0.0758   0.1012  -0.1106   0.1402  -0.0379   0.1462   2.4128   1.1327   2.7477   1.2433 -0.3349655 1.681964 
1 1 1    5   29   56 o   4.5855   0.8656   0.2558   0.0825   0.3075   0.1131   0.1972   0.1205   5.1256   1.1338   4.0453   1.3083 1.080335 1.731189 
1 1 1    5   29   57 o   3.6165   0.8795   0.1546   0.0769   0.1442   0.1048   0.1668   0.1132   3.5112   1.2189   3.7218   1.2682 -0.2106042 1.759007 
1 1 1    5   29   58 o   3.2425   0.8548   0.1129   0.0742   0.1209   0.1079   0.1057   0.1021   3.3166   1.2277   3.1684   1.1898 0.1482241 1.709606 
1 1 1    5   29   59 o   3.5452   0.7834   0.1490   0.0626   0.1728   0.0848   0.1203   0.0929   3.8241   1.0681   3.2664   1.1462 0.5576780 1.566767 
1 1 1    5   29   60 o   3.8950   0.7404   0.1778   0.0588   0.1920   0.0863   0.1654   0.0804   4.0350   1.0566   3.7550   1.0374 0.2800002 1.480722 
1 1 1    5   29   61 o   6.6531   0.4281   0.4596   0.0533   0.4722   0.0938   0.4537   0.0648   6.6687   0.7034   6.6375   0.4883 0.3123999E-01 0.8562804 
1 1 1    5   29   62 o   2.0812   0.6616  -0.0458   0.0590   0.0316   0.0908  -0.1025   0.0777   2.5177   1.0594   1.6448   0.7929 0.8729122 1.323254 
1 1 1    5   29   63 o   4.3966   0.6316   0.2175   0.0534   0.2265   0.0797   0.2102   0.0720   4.4634   0.9235   4.3298   0.8617 0.1336527 1.263105 
1 1 1    5   29   64 o   3.2412   0.7421   0.1189   0.0563   0.0854   0.0798   0.1519   0.0793   2.8815   1.0574   3.6008   1.0415 -0.7192597 1.484216 
1 1 1    5   29   65 o   1.8553   0.6064  -0.0488   0.0534  -0.0263   0.0754  -0.0714   0.0757   1.9671   0.8912   1.7435   0.8224 0.2236226 1.212709 
1 1 1    5   30    0 o   22.907   2.0439   5.5087   1.2900   5.5087   1.2900   5.5087   1.2900   22.907   2.8906   22.907   2.8906 0.000000 0.000000 
1 1 1    5   30    1 o   76.140   0.9026   58.072   1.3728   57.321   1.9850   58.760   1.9005   75.665   1.3117   76.614   1.2403 -0.9489517 1.805269 
1 1 1    5   30    2 o   56.581   1.1821   32.055   1.2705   32.007   1.5675   32.146   2.1689   56.537   1.3863   56.625   1.9151 -0.8881760E-01 2.364224 
1 1 1    5   30    3 o   97.860   0.8674   95.836   1.6969   94.843   2.3615   96.897   2.4400   97.337   1.2131   98.383   1.2400 -1.046249 1.734717 
1 1 1    5   30    4 o   43.564   1.1808   18.991   1.0276   17.762   1.4275   20.313   1.4806   42.102   1.6953   45.027   1.6441 -2.925320 2.361554 
1 1 1    5   30    5 o   25.712   1.8269   6.6254   0.9322   6.5072   1.2383   6.7799   1.4161   25.455   2.4324   25.969   2.7266 -0.5137787 3.653877 
1 1 1    5   30    6 o   62.804   1.0433   39.485   1.3085   39.137   1.7979   39.877   1.9079   62.512   1.4381   63.096   1.5119 -0.5835915 2.086620 
1 1 1    5   30    7 f   53.725   1.0634   28.879   1.1416   28.169   1.5737   29.666   1.6585   53.031   1.4838   54.420   1.5238 -1.388550 2.126866 
1 1 1    5   30    8 o   78.638   0.8968   61.856   1.4090   60.675   1.9421   63.169   2.0472   77.848   1.2474   79.428   1.2887 -1.580711 1.793507 
1 1 1    5   30    9 o   55.010   1.0361   30.368   1.1368   31.204   1.5645   29.434   1.6548   55.817   1.4014   54.203   1.5264 1.613934 2.072204 
1 1 1    5   30   10 o   65.084   0.9710   42.464   1.2595   42.925   1.7159   41.926   1.8547   65.472   1.3104   64.696   1.4334 0.7753220 1.942090 
1 1 1    5   30   11 o  105.558   0.9187  111.722   1.9362  114.458   2.6811  108.741   2.7990  106.915   1.2539  104.200   1.3431 2.714600 1.837406 
1 1 1    5   30   12 o   11.775   2.8525   1.0677   0.9015   2.1600   1.2570  -0.0893   1.2936   14.420   4.1400   9.1287   3.9254 5.291697 5.705056 
1 1 1    5   30   13 o   26.878   1.5695   7.2333   0.8418   6.6024   1.1577   7.9413   1.2263   25.636   2.2580   28.120   2.1805 -2.483829 3.138921 
1 1 1    5   30   14 o   98.674   0.7989   97.424   1.5724   96.707   2.1419   98.262   2.3155   98.285   1.0896   99.064   1.1687 -0.7784958 1.597880 
1 1 1    5   30   15 o   35.437   1.1786   12.621   0.8327   13.036   1.1453   12.155   1.2128   36.061   1.5880   34.812   1.7419 1.249695 2.357101 
1 1 1    5   30   16 o   60.614   0.8186   36.805   0.9918   36.297   1.4207   37.288   1.3853   60.204   1.1799   61.024   1.1351 -0.8198318 1.637234 
1 1 1    5   30   17 o   72.304   0.7760   52.271   1.1185   53.265   1.6563   51.438   1.5166   72.932   1.1355   71.677   1.0579 1.254639 1.551994 
1 1 1    5   30   18 o   45.332   0.9651   20.598   0.8747   21.106   1.2348   20.087   1.2394   45.895   1.3452   44.770   1.3841 1.124519 1.930138 
1 1 1    5   30   19 o   37.802   1.0135   14.329   0.7658   14.195   1.0995   14.455   1.0671   37.629   1.4610   37.975   1.4050 -0.3462219 2.026960 
1 1 1    5   30   20 o   80.053   0.7381   64.167   1.1816   63.919   1.6580   64.423   1.6845   79.896   1.0376   80.210   1.0501 -0.3134995 1.476217 
1 1 1    5   30   21 o   11.033   2.5846   1.1800   0.6642   1.2109   0.9607   1.1517   0.9193   11.164   3.6951   10.902   3.6147 0.2617750 5.169152 
1 1 1    5   30   22 o   49.994   0.8111   25.019   0.8103   25.552   1.1741   24.535   1.1198   50.500   1.1625   49.487   1.1314 1.012424 1.622142 
1 1 1    5   30   23 o   16.621   2.0205   2.8662   0.6505   2.4909   0.9349   3.2184   0.9056   15.392   3.1457   17.850   2.5366 -2.458266 4.041044 
1 1 1    5   30   24 o   43.054   0.9533   18.657   0.7896   18.355   1.3042   18.832   0.9921   42.761   1.5250   43.348   1.1443 -0.5877533 1.906617 
1 1 1    5   30   25 o   73.399   0.6747   53.922   0.9897   54.943   1.4313   52.985   1.3701   74.063   0.9663   72.734   0.9418 1.328781 1.349358 
1 1 1    5   30   26 o   80.476   0.6902   64.924   1.1092   65.727   1.5323   64.040   1.6076   81.004   0.9458   79.949   1.0054 1.055031 1.380383 
1 1 1    5   30   27 o   45.904   0.7496   21.128   0.6879   20.881   0.9831   21.365   0.9629   45.639   1.0770   46.169   1.0428 -0.5296478 1.499123 
1 1 1    5   30   28 o   9.2614   2.2800   0.7429   0.5445   0.2873   0.7867   1.1618   0.7544   7.9059   3.1995   10.617   3.2492 -2.711107 4.560065 
1 1 1    5   30   29 o   39.136   0.7645   15.354   0.5977   14.367   0.8345   16.395   0.8566   37.842   1.1026   40.430   1.0593 -2.587662 1.529046 
1 1 1    5   30   30 o   37.281   0.7599   13.945   0.5666   13.978   0.8046   13.913   0.7981   37.324   1.0779   37.238   1.0716 0.8586121E-01 1.519890 
1 1 1    5   30   31 o   26.496   0.9417   7.0573   0.4988   7.1115   0.7183   7.0069   0.6931   26.592   1.3507   26.400   1.3127 0.1922073 1.883483 
1 1 1    5   30   32 o   15.108   1.7486   2.3772   0.5129   2.5341   0.7040   2.1996   0.7487   15.784   2.2301   14.432   2.6940 1.351645 3.497231 
1 1 1    5   30   33 o   20.071   1.2665   4.1014   0.5058   4.4473   0.7037   3.7315   0.7276   20.967   1.6781   19.175   1.8973 1.791821 2.532950 
1 1 1    5   30   34 o   30.431   0.8384   9.3174   0.5094   9.2368   0.6987   9.4089   0.7442   30.296   1.1531   30.566   1.2174 -0.2698040 1.676780 
1 1 1    5   30   35 o   7.5335   2.0443   0.4135   0.4372   0.5531   0.6007   0.2563   0.6374   7.9499   2.9019   7.1172   2.8801 0.8326502 4.088531 
1 1 1    5   30   36 o   43.823   0.5467   19.275   0.4791   19.471   0.6754   19.077   0.6798   44.049   0.7666   43.597   0.7797 0.4512978 1.093424 
1 1 1    5   30   37 o   19.495   0.8814   3.8343   0.3430   4.1972   0.4960   3.5019   0.4747   20.382   1.2168   18.608   1.2756 1.774046 1.762890 
1 1 1    5   30   38 o   43.172   0.5181   18.705   0.4464   18.894   0.6541   18.541   0.6108   43.370   0.7541   42.973   0.7106 0.3961372 1.036179 
1 1 1    5   30   39 o   17.046   0.9229   2.9577   0.3081   2.9064   0.4854   2.9924   0.3987   16.895   1.4365   17.197   1.1591 -0.3020077 1.845791 
1 1 1    5   30   40 o   23.515   0.6184   5.5773   0.2904   5.4782   0.4204   5.6678   0.4016   23.309   0.9017   23.721   0.8465 -0.4116268 1.236830 
1 1 1    5   30   41 o   5.0600   1.4694   0.0276   0.2604  -0.3072   0.3854   0.3089   0.3532   4.1465   1.9270   5.9735   2.2189 -1.826953 2.938819 
1 1 1    5   30   42 o   28.870   0.4781   8.3875   0.2761   8.4921   0.3915   8.2840   0.3894   29.050   0.6738   28.691   0.6786 0.3594055 0.9562591 
1 1 1    5   30   43 o   10.854   1.0249   1.2225   0.2211   1.1459   0.3243   1.2890   0.3023   10.512   1.5425   11.195   1.3500 -0.6838503 2.049838 
1 1 1    5   30   44 o   10.165   1.1628   1.1001   0.2302   1.1353   0.3149   1.0597   0.3375   10.442   1.5076   9.8883   1.7707 0.5538988 2.325561 
1 1 1    5   30   45 o   10.662   0.9284   1.1798   0.1960   1.1558   0.2969   1.1984   0.2610   10.538   1.4086   10.786   1.2097 -0.2480364 1.856786 
1 1 1    5   30   46 o   10.613   0.9318   1.1382   0.1940   1.3755   0.3140   0.9916   0.2468   11.462   1.3698   9.7643   1.2635 1.697297 1.863577 
1 1 1    5   30   47 o   12.130   0.7527   1.5224   0.1823   1.5242   0.2657   1.5208   0.2506   12.124   1.0955   12.135   1.0324 -0.1057053E-01 1.505317 
1 1 1    5   30   48 o   5.0605   1.3037   0.2560   0.1711   0.2904   0.2522   0.2266   0.2329   5.2717   1.8848   4.8494   1.8017 0.4223528 2.607366 
1 1 1    5   30   49 o   14.689   0.4881   2.1951   0.1432   2.3280   0.2094   2.0784   0.1962   15.104   0.6931   14.274   0.6873 0.8304243 0.9761044 
1 1 1    5   30   50 o   4.7253   1.1522   0.2441   0.1323   0.2283   0.1837   0.2612   0.1908   4.6045   1.6123   4.8461   1.6466 -0.2416544 2.304485 
1 1 1    5   30   51 o   4.9234   1.0506   0.2745   0.1140   0.3545   0.1672   0.2051   0.1558   5.5135   1.4837   4.3332   1.4879 1.180304 2.101260 
1 1 1    5   30   52 f   3.7288   0.9416   0.1044   0.1011   0.2589   0.1462  -0.0370   0.1399   4.7219   1.4277   2.7356   1.2281 1.986314 1.883219 
1 1 1    5   30   53 o   10.437   0.4347   1.1247   0.0904   1.0644   0.1312   1.1792   0.1248   10.155   0.6458   10.720   0.5820 -0.5649185 0.8693802 
1 1 1    5   30   54 o   2.6951   0.8350   0.0021   0.0866  -0.0258   0.1241   0.0288   0.1211   2.5677   1.1544   2.8226   1.2068 -0.2548969 1.670034 
1 1 1    5   30   55 o   6.7925   0.6175   0.4991   0.0835   0.4424   0.1127   0.5680   0.1243   6.3605   0.8861   7.2245   0.8604 -0.8640013 1.235091 
1 1 1    5   30   56 f   2.4450   0.7667  -0.0194   0.0780   0.0438   0.1071  -0.0910   0.1140   2.7412   1.1518   2.1489   1.0122 0.5923588 1.533409 
1 1 1    5   30   57 o   2.8846   0.7858   0.0642   0.0701   0.1365   0.0961  -0.0177   0.1023   3.4295   1.1689   2.3397   1.0503 1.089821 1.571501 
1 1 1    5   30   58 o   8.3868   0.3288   0.7305   0.0539   0.7660   0.0702   0.6797   0.0840   8.6637   0.4050   8.1100   0.5181 0.5536928 0.6576651 
1 1 1    5   30   59 o   2.7886   0.7722   0.0590   0.0636   0.1131   0.0980   0.0196   0.0835   3.2165   1.1721   2.3607   1.0057 0.8557670 1.544376 
1 1 1    5   30   60 o   1.9193   0.6189  -0.0344   0.0531  -0.0146   0.0729  -0.0568   0.0774   2.0043   0.8934   1.8343   0.8567 0.1699908 1.237785 
1 1 1    5   30   61 o   2.5289   0.7124   0.0364   0.0544   0.0939   0.0877   0.0004   0.0693   3.0009   1.1073   2.0569   0.8968 0.9439757 1.424886 
1 1 1    5   30   62 o   2.7145   0.7079   0.0736   0.0509   0.0554   0.0797   0.0861   0.0662   2.6030   1.0313   2.8261   0.9700 -0.2230582 1.415803 
1 1 1    5   30   63 o   2.9002   0.6656   0.0941   0.0451   0.0673   0.0699   0.1132   0.0591   2.6416   0.9862   3.1589   0.8943 -0.5173938 1.331287 
1 1 1    5   30   64 o   2.0659   0.6200   0.0116   0.0446   0.0226   0.0652   0.0020   0.0611   2.1767   0.9056   1.9550   0.8470 0.2216570 1.239995 
1 1 1    5   31    0 o   77.643   0.8338   60.364   1.8302   60.364   1.8302   60.364   1.8302   77.643   1.1792   77.643   1.1792 0.000000 0.000000 
1 1 1    5   31    1 o   84.352   0.9762   71.461   1.6277   72.552   2.1535   70.008   2.4859   85.116   1.2650   83.588   1.4870 1.528221 1.952301 
1 1 1    5   31    2 o   10.339   2.7944   0.5782   0.8487   1.3372   1.2190  -0.1360   1.1824   12.043   4.1589   8.6344   3.7333 3.408746 5.588771 
1 1 1    5   31    3 o   15.614   2.7380   2.5673   0.8533   2.2992   1.2014   2.8403   1.2121   14.802   3.9738   16.426   3.7677 -1.623642 5.475988 
1 1 1    5   31    4 o  139.654   1.0316  195.803   2.8478  198.027   3.7636  192.825   4.3558  140.605   1.3384  138.703   1.5702 1.902115 2.063180 
1 1 1    5   31    5 o   45.799   1.1286   21.010   1.0313   21.246   1.5156   20.806   1.4074   46.034   1.6462   45.563   1.5445 0.4716187 2.257297 
1 1 1    5   31    6 o   75.809   0.8610   57.488   1.3048   55.524   1.8095   59.615   1.8832   74.462   1.2150   77.156   1.2204 -2.693855 1.722096 
1 1 1    5   31    7 o  103.144   0.8368  106.532   1.7263  106.558   2.4418  106.507   2.4409  103.156   1.1836  103.132   1.1834 0.2478790E-01 1.673683 
1 1 1    5   31    8 o   70.664   0.8170   49.999   1.1545   50.142   1.6423   49.859   1.6234   70.763   1.1604   70.564   1.1503 0.1987839 1.633936 
1 1 1    5   31    9 o   37.477   1.0697   14.079   0.8017   13.872   1.1334   14.286   1.1341   37.201   1.5234   37.753   1.5020 -0.5521317 2.139350 
1 1 1    5   31   10 o   54.013   0.8308   29.217   0.8975   29.205   1.2719   29.228   1.2665   54.002   1.1777   54.024   1.1722 -0.2152634E-01 1.661597 
1 1 1    5   31   11 o   62.402   0.7716   38.967   0.9627   40.247   1.3800   37.753   1.3436   63.400   1.0883   61.404   1.0941 1.995968 1.543231 
1 1 1    5   31   12 o   35.146   1.0883   12.383   0.7644   11.734   1.0727   13.054   1.0895   34.207   1.5680   36.084   1.5097 -1.876583 2.176634 
1 1 1    5   31   13 o   22.672   1.5749   5.1658   0.7128   4.7444   0.9935   5.6129   1.0233   21.717   2.2874   23.628   2.1655 -1.911392 3.149857 
1 1 1    5   31   14 o   29.308   1.2497   8.6151   0.7323   8.9248   1.0513   8.3233   1.0205   29.820   1.7628   28.797   1.7720 1.022905 2.499486 
1 1 1    5   31   15 o   26.384   1.3505   6.9985   0.7110   6.4242   1.0007   7.5841   1.0104   25.286   1.9788   27.483   1.8383 -2.196930 2.700925 
1 1 1    5   31   16 o   24.406   1.4075   5.9908   0.6865   6.1901   0.9653   5.7868   0.9766   24.820   1.9447   23.992   2.0352 0.8275452 2.814920 
1 1 1    5   31   17 o   64.894   0.7314   42.063   0.9467   43.619   1.4005   40.754   1.2846   65.994   1.0611   63.794   1.0068 2.199406 1.462741 
1 1 1    5   31   18 o   15.634   2.1162   2.5221   0.6473   2.8562   0.9278   2.2053   0.9035   16.806   2.7603   14.462   3.2085 2.344645 4.232448 
1 1 1    5   31   19 o   37.930   0.9229   14.425   0.7001   14.423   0.9899   14.428   0.9904   37.927   1.3050   37.933   1.3054 -0.6572723E-02 1.845867 
1 1 1    5   31   20 o   9.6160   2.4617   0.7855   0.6108   0.6976   0.8653   0.8726   0.8622   9.3581   3.4735   9.8740   3.4891 -0.5159512 4.923331 
1 1 1    5   31   21 o   32.418   0.9808   10.543   0.6355   11.049   0.9052   10.051   0.8924   33.186   1.3638   31.649   1.4098 1.537157 1.961501 
1 1 1    5   31   22 o   44.575   0.7682   19.903   0.6847   20.342   0.9824   19.488   0.9548   45.053   1.0903   44.098   1.0825 0.9547653 1.536450 
1 1 1    5   31   23 o   32.801   0.9405   10.807   0.6160   10.586   0.8908   11.010   0.8528   32.475   1.3716   33.128   1.2872 -0.6525383 1.880996 
1 1 1    5   31   24 o   75.144   0.6416   56.572   0.9639   56.679   1.3461   56.460   1.3810   75.219   0.8948   75.070   0.9198 0.1492462 1.283209 
1 1 1    5   31   25 o   13.772   1.9708   1.9997   0.5240   2.0516   0.7412   1.9479   0.7409   13.964   2.7519   13.580   2.8219 0.3831635 3.941545 
1 1 1    5   31   26 o   26.995   1.0404   7.3360   0.5612   7.4970   0.7823   7.1652   0.8055   27.305   1.4325   26.686   1.5092 0.6192589 2.080826 
1 1 1    5   31   27 o   33.408   0.8085   11.204   0.5402   11.246   0.7647   11.162   0.7633   33.471   1.1423   33.345   1.1446 0.1254501 1.617069 
1 1 1    5   31   28 o   14.947   1.6214   2.3206   0.4619   2.9431   0.6649   1.7400   0.6422   17.056   1.9492   12.839   2.5916 4.216413 3.242850 
1 1 1    5   31   29 o   13.243   1.7371   1.8333   0.4453   2.3449   0.6415   1.3576   0.6186   15.199   2.1102   11.286   2.7599 3.913016 3.474174 
1 1 1    5   31   30 o   20.997   1.0511   4.4462   0.4412   4.6155   0.6282   4.2813   0.6199   21.393   1.4683   20.600   1.5046 0.7934952 2.102252 
1 1 1    5   31   31 f   35.639   0.6632   12.752   0.4725   12.785   0.6789   12.720   0.6582   35.683   0.9512   35.595   0.9245 0.8770370E-01 1.326497 
1 1 1    5   31   32 f   16.336   1.1996   2.7190   0.3900   2.4517   0.5577   2.9748   0.5456   15.532   1.7952   17.139   1.5917 -1.606197 2.399212 
1 1 1    5   31   33 o   36.222   0.6063   13.178   0.4389   13.040   0.6297   13.309   0.6121   36.034   0.8738   36.410   0.8406 -0.3752632 1.212511 
1 1 1    5   31   34 o   20.879   0.8454   4.3774   0.3521   4.7289   0.5208   4.0816   0.4779   21.645   1.2031   20.112   1.1880 1.533577 1.690790 
1 1 1    5   31   35 o   20.985   0.8236   4.4476   0.3456   4.4429   0.4938   4.4521   0.4839   20.972   1.1773   20.998   1.1522 -0.2609444E-01 1.647256 
1 1 1    5   31   36 o   33.396   0.6268   11.237   0.4180   11.462   0.5782   10.990   0.6049   33.754   0.8565   33.038   0.9155 0.7160072 1.253667 
1 1 1    5   31   37 o   7.7547   1.7406   0.5914   0.3326   0.9656   0.4607   0.1839   0.4808   9.4005   2.4322   6.1088   2.4905 3.291668 3.481154 
1 1 1    5   31   38 o   10.385   1.5721   1.1725   0.3172   1.3066   0.4537   1.0442   0.4437   11.004   2.1376   9.7654   2.3059 1.238723 3.144261 
1 1 1    5   31   39 f   19.431   0.6936   3.8458   0.2676   3.3910   0.3839   4.2759   0.3733   18.289   1.0495   20.573   0.9072 -2.283552 1.387230 
1 1 1    5   31   40 o   12.463   0.9918   1.6069   0.2453   1.4700   0.3591   1.7268   0.3360   11.937   1.5041   12.990   1.2933 -1.052500 1.983687 
1 1 1    5   31   41 o   12.185   1.1379   1.5278   0.2754   1.3073   0.3699   1.8021   0.4125   11.197   1.6517   13.173   1.5657 -1.976730 2.275829 
1 1 1    5   31   42 o   18.087   0.6184   3.3371   0.2223   2.9883   0.3201   3.6617   0.3088   17.152   0.9333   19.022   0.8117 -1.870737 1.236844 
1 1 1    5   31   43 o   4.2770   1.3135  -0.0141   0.2070   0.0414   0.3174  -0.0551   0.2730   4.5954   1.9591   3.9585   1.7501 0.6368759 2.627011 
1 1 1    5   31   44 o   4.5341   1.3093   0.0858   0.1900   0.2243   0.2906  -0.0175   0.2511   5.1663   1.9885   3.9019   1.7039 1.264457 2.618666 
1 1 1    5   31   45 o   5.9909   1.3134   0.3925   0.1741   0.4907   0.2628   0.3157   0.2324   6.5582   1.8965   5.4236   1.8175 1.134588 2.626731 
1 1 1    5   31   46 o   14.417   0.5352   2.1208   0.1532   2.1087   0.2302   2.1305   0.2053   14.363   0.8015   14.471   0.7094 -0.1079216 1.070341 
1 1 1    5   31   47 o   4.2653   1.1464   0.1506   0.1375   0.2363   0.2031   0.0781   0.1869   4.7661   1.6926   3.7646   1.5467 1.001484 2.292886 
1 1 1    5   31   48 o   3.1176   0.9989  -0.0746   0.1346  -0.0381   0.1985  -0.1057   0.1832   3.3052   1.4737   2.9300   1.3489 0.3752398 1.997840 
1 1 1    5   31   49 o   8.9828   0.6889   0.8653   0.1209   0.6896   0.1758   1.0229   0.1665   8.0430   1.0928   9.9226   0.8390 -1.879559 1.377788 
1 1 1    5   31   50 o   6.4746   0.8965   0.4707   0.1118   0.5297   0.1644   0.4199   0.1526   6.8744   1.2411   6.0748   1.2942 0.7996120 1.793078 
1 1 1    5   31   51 o   11.428   0.4363   1.3409   0.0997   1.2806   0.1390   1.4046   0.1430   11.161   0.6228   11.695   0.6113 -0.5338860 0.8726493 
1 1 1    5   31   52 f   3.2699   0.9436   0.0763   0.0979   0.0455   0.1351   0.1103   0.1421   3.0501   1.2883   3.4897   1.3790 -0.4395332 1.887184 
1 1 1    5   31   53 o   5.8614   0.7454   0.3893   0.0856   0.3701   0.1202   0.4090   0.1218   5.6527   1.1029   6.0702   1.0029 -0.4174352 1.490729 
1 1 1    5   31   54 o   3.1725   0.8714   0.0993   0.0815   0.0442   0.1302   0.1349   0.1046   2.9179   1.2497   3.4271   1.2147 -0.5091920 1.742791 
1 1 1    5   31   55 o   2.9689   0.8118   0.0705   0.0741   0.1431   0.1030  -0.0075   0.1067   3.4997   1.2088   2.4381   1.0839 1.061567 1.623607 
1 1 1    5   31   56 o   2.5991   0.7670   0.0349   0.0671   0.0048   0.0930   0.0676   0.0968   2.3664   1.0350   2.8317   1.1321 -0.4652712 1.533944 
1 1 1    5   31   57 o   3.4969   0.7563   0.1422   0.0586   0.1135   0.0821   0.1720   0.0836   3.1746   1.0805   3.8193   1.0586 -0.6447151 1.512667 
1 1 1    5   31   58 f   2.1293   0.6616  -0.0029   0.0541  -0.0032   0.0739  -0.0026   0.0794   2.0925   0.9191   2.1660   0.9520 -0.7355142E-01 1.323269 
1 1 1    5   31   59 o   5.4067   0.4322   0.3026   0.0464   0.2613   0.0623   0.3541   0.0696   4.9914   0.6244   5.8219   0.5979 -0.8305120 0.8644772 
1 1 1    5   31   60 o   3.9812   0.6814   0.1838   0.0533   0.1758   0.0822   0.1895   0.0701   3.8685   1.0397   4.0939   0.8811 -0.2253768 1.362866 
1 1 1    5   31   61 o   4.3611   0.5874   0.2096   0.0492   0.2385   0.0739   0.1868   0.0658   4.6347   0.8273   4.0874   0.8342 0.5472341 1.174889 
1 1 1    5   31   62 o   2.2516   0.6516   0.0276   0.0461   0.0473   0.0720   0.0140   0.0600   2.4655   0.9796   2.0378   0.8597 0.4276998 1.303299 
1 1 1    5   31   63 o   2.3465   0.6144   0.0514   0.0383   0.0550   0.0515   0.0469   0.0574   2.3687   0.8508   2.3244   0.8865 0.4435682E-01 1.228730 
1 1 1    5   32    0 o   43.597   1.2593   19.137   1.5472   19.137   1.5472   19.137   1.5472   43.597   1.7809   43.597   1.7809 0.000000 0.000000 
1 1 1    5   32    1 o   20.810   2.4366   4.5384   0.9688   3.4648   1.3805   5.5804   1.3600   18.110   3.9220   23.509   2.8924 -5.399197 4.873238 
1 1 1    5   32    2 o   46.193   1.1657   21.407   1.0766   20.708   1.5185   22.114   1.5265   45.432   1.6712   46.954   1.6255 -1.521584 2.331382 
1 1 1    5   32    3 o   30.652   1.5252   9.4203   0.9318   9.1508   1.2592   9.7464   1.3853   30.174   2.0866   31.129   2.2250 -0.9556599 3.050341 
1 1 1    5   32    4 o   35.234   1.2422   12.461   0.8743   11.660   1.2275   13.284   1.2455   34.082   1.8009   36.385   1.7116 -2.302654 2.484464 
1 1 1    5   32    5 o   48.222   0.9022   23.305   0.8697   23.544   1.2151   23.055   1.2453   48.477   1.2533   47.968   1.2980 0.5090790 1.804352 
1 1 1    5   32    6 o   86.779   0.8420   75.258   1.4501   74.063   1.9273   76.818   2.2016   85.995   1.1206   87.563   1.2572 -1.567436 1.684084 
1 1 1    5   32    7 o   88.337   0.7716   78.179   1.3627   79.526   1.9095   76.782   1.9452   89.115   1.0714   87.560   1.1108 1.555061 1.543271 
1 1 1    5   32    8 f   57.244   0.7879   32.833   0.9016   33.953   1.2731   31.706   1.2770   58.226   1.0933   56.263   1.1348 1.962978 1.575795 
1 1 1    5   32    9 o   50.155   0.8245   25.199   0.8271   25.227   1.1683   25.172   1.1710   50.182   1.1641   50.127   1.1680 0.5485153E-01 1.649032 
1 1 1    5   32   10 o   64.791   0.7338   42.026   0.9507   42.961   1.3584   41.128   1.3311   65.498   1.0370   64.085   1.0386 1.412468 1.467624 
1 1 1    5   32   11 o   69.763   0.7153   48.710   0.9977   49.847   1.4334   47.642   1.3897   70.551   1.0158   68.974   1.0074 1.577194 1.430650 
1 1 1    5   32   12 o   18.999   1.7539   3.6478   0.6642   4.0179   0.9436   3.2844   0.9350   19.964   2.3634   18.035   2.5923 1.929041 3.507888 
1 1 1    5   32   13 o   24.150   1.3536   5.8656   0.6537   5.7757   0.9264   5.9547   0.9224   23.964   1.9330   24.335   1.8953 -0.3710823 2.707131 
1 1 1    5   32   14 o   50.118   0.8113   25.153   0.8126   25.630   1.1754   24.716   1.1247   50.572   1.1622   49.664   1.1323 0.9072418 1.622572 
1 1 1    5   32   15 o   78.179   0.6696   61.190   1.0468   60.121   1.4637   62.308   1.4978   77.481   0.9446   78.877   0.9494 -1.396156 1.339288 
1 1 1    5   32   16 o   19.035   1.6208   3.6535   0.6168   3.7807   0.8854   3.5335   0.8598   19.357   2.2870   18.713   2.2973 0.6442795 3.241602 
1 1 1    5   32   17 o   52.735   0.7258   27.859   0.7654   28.190   1.0893   27.536   1.0758   53.045   1.0268   52.426   1.0260 0.6191521 1.451571 
1 1 1    5   32   18 o   16.386   1.8117   2.7570   0.5786   3.0743   0.8275   2.4533   0.8095   17.442   2.3721   15.329   2.7391 2.112181 3.623449 
1 1 1    5   32   19 o   54.664   0.6843   29.926   0.7479   29.383   1.0446   30.498   1.0714   54.155   0.9644   55.173   0.9709 -1.018101 1.368516 
1 1 1    5   32   20 o   42.284   0.7813   17.933   0.6599   18.048   0.9123   17.807   0.9558   42.429   1.0751   42.139   1.1341 0.2898827 1.562696 
1 1 1    5   32   21 o   16.289   1.6524   2.6905   0.5379   2.7887   0.7564   2.5900   0.7650   16.595   2.2788   15.983   2.3933 0.6123428 3.304717 
1 1 1    5   32   22 o   18.377   1.4214   3.4112   0.5223   3.5028   0.7486   3.3244   0.7290   18.617   2.0106   18.136   2.0098 0.4801311 2.842888 
1 1 1    5   32   23 o   30.200   0.9108   9.1658   0.5499   9.0588   0.7862   9.2683   0.7694   30.025   1.3092   30.375   1.2665 -0.3498287 1.821562 
1 1 1    5   32   24 o   59.907   0.6024   35.966   0.7217   35.696   1.0179   36.238   1.0234   59.681   0.8528   60.133   0.8510 -0.4519844 1.204750 
1 1 1    5   32   25 o   44.229   0.6519   19.602   0.5765   20.238   0.8271   19.000   0.8040   44.927   0.9205   43.531   0.9235 1.396294 1.303899 
1 1 1    5   32   26 o   52.375   0.6182   27.516   0.6472   28.309   0.9114   26.710   0.9193   53.138   0.8575   51.611   0.8906 1.526909 1.236332 
1 1 1    5   32   27 o   27.215   0.8528   7.4546   0.4637   7.0798   0.6561   7.8287   0.6556   26.527   1.2367   27.903   1.1747 -1.376080 1.705680 
1 1 1    5   32   28 o   9.1746   1.7739   0.7978   0.4041  -0.0235   0.5758   1.5949   0.5673   6.0762   2.6159   12.273   2.3965 -6.196842 3.547723 
1 1 1    5   32   29 o   15.796   1.2745   2.5583   0.3973   2.0934   0.5632   3.0187   0.5605   14.331   1.9651   17.261   1.6235 -2.930299 2.549028 
1 1 1    5   32   30 o   16.822   1.1157   2.8692   0.3752   2.8158   0.5350   2.9208   0.5263   16.664   1.6054   16.979   1.5498 -0.3158646 2.231394 
1 1 1    5   32   31 o   13.364   1.4224   1.9190   0.3542   1.3027   0.5073   2.5047   0.4946   11.023   2.3694   15.706   1.5745 -4.683368 2.844866 
1 1 1    5   32   32 o   14.314   1.1994   2.0911   0.3383   2.5853   0.4916   1.6466   0.4662   15.946   1.5413   12.682   1.8381 3.264021 2.398813 
1 1 1    5   32   33 o   11.680   1.3938   1.4329   0.3162   1.2659   0.4506   1.5949   0.4439   10.885   2.1463   12.475   1.7790 -1.590465 2.787692 
1 1 1    5   32   34 o   51.572   0.4689   26.697   0.4835   26.749   0.6909   26.647   0.6770   51.620   0.6692   51.525   0.6569 0.9430313E-01 0.9377289 
1 1 1    5   32   35 o   14.933   0.9718   2.2737   0.2896   2.0927   0.4088   2.4558   0.4102   14.326   1.4268   15.541   1.3197 -1.214805 1.943563 
1 1 1    5   32   36 o   29.110   0.5473   8.5513   0.3174   8.2690   0.4653   8.7969   0.4340   28.650   0.8120   29.570   0.7339 -0.9204292 1.094504 
1 1 1    5   32   37 o   5.6096   1.5564   0.1022   0.2667   0.4823   0.4272  -0.1408   0.3415   6.9751   2.4568   4.2440   1.9113 2.731113 3.112713 
1 1 1    5   32   38 o   5.4599   1.5286   0.1972   0.2499   0.1029   0.3743   0.2731   0.3356   5.2123   2.1697   5.7074   2.1539 -0.4950886 3.057236 
1 1 1    5   32   39 o   8.1796   1.6767   0.7412   0.3003   0.9879   0.4280   0.5019   0.4215   9.3725   2.2977   6.9866   2.4425 2.385862 3.353334 
1 1 1    5   32   40 o   11.371   1.3036   1.3881   0.2882   1.5942   0.4167   1.1993   0.3989   12.304   1.6934   10.438   1.9823 1.866352 2.607154 
1 1 1    5   32   41 o   6.5733   1.6013   0.4574   0.2561   0.4929   0.3539   0.4184   0.3710   6.7395   2.2428   6.4072   2.2862 0.3323522 3.202596 
1 1 1    5   32   42 o   9.2141   1.0311   0.8935   0.1897   0.9024   0.2764   0.8855   0.2610   9.2462   1.4945   9.1820   1.4210 0.6417561E-01 2.062234 
1 1 1    5   32   43 o   17.304   0.5270   3.0461   0.1822   2.9230   0.2583   3.1682   0.2571   16.949   0.7621   17.659   0.7280 -0.7097931 1.053953 
1 1 1    5   32   44 o   6.8585   1.1510   0.5376   0.1575   0.4097   0.2272   0.6559   0.2185   6.0032   1.7723   7.7137   1.4692 -1.710524 2.302038 
1 1 1    5   32   45 o   4.7591   1.1720   0.2216   0.1427   0.3479   0.2079   0.1092   0.1962   5.5275   1.7084   3.9906   1.6048 1.536839 2.343934 
1 1 1    5   32   46 o   4.6612   1.1348   0.2302   0.1289   0.2895   0.1888   0.1785   0.1765   5.0588   1.6377   4.2636   1.5713 0.7951274 2.269594 
1 1 1    5   32   47 o   8.3849   0.7155   0.7318   0.1190   0.8696   0.1798   0.6243   0.1589   9.0877   0.9892   7.6822   1.0339 1.405452 1.430914 
1 1 1    5   32   48 o   4.8064   1.0151   0.2691   0.1081   0.1951   0.1597   0.3318   0.1470   4.2503   1.5016   5.3625   1.3663 -1.112130 2.030154 
1 1 1    5   32   49 o   8.6713   0.5835   0.7885   0.1008   0.7737   0.1485   0.8012   0.1372   8.5760   0.8656   8.7666   0.7828 -0.1905270 1.167051 
1 1 1    5   32   50 o   3.2513   0.9322   0.0764   0.0949   0.1065   0.1361   0.0480   0.1324   3.4469   1.3537   3.0556   1.2821 0.3913686 1.864434 
1 1 1    5   32   51 o   2.7690   0.8248  -0.0167   0.0882  -0.1577   0.1246   0.1245   0.1247   2.0742   1.0011   3.4637   1.3112 -1.389533 1.649649 
1 1 1    5   32   52 o   7.3806   0.5537   0.5850   0.0816   0.6157   0.1192   0.5579   0.1120   7.5590   0.7883   7.2023   0.7778 0.3567019 1.107389 
1 1 1    5   32   53 o   3.1173   0.8568   0.0950   0.0772   0.0732   0.1114   0.1151   0.1072   2.9687   1.2030   3.2659   1.2204 -0.2972124 1.713646 
1 1 1    5   32   54 o   4.0706   0.7958   0.1976   0.0686   0.2520   0.0984   0.1462   0.0957   4.6171   1.0830   3.5240   1.1662 1.093027 1.591520 
1 1 1    5   32   55 o   2.9471   0.7892   0.0817   0.0640   0.0549   0.0846   0.1175   0.0977   2.6393   1.0570   3.2549   1.1722 -0.6156311 1.578371 
1 1 1    5   32   56 o   3.0181   0.7740   0.0825   0.0615   0.0353   0.0792   0.1542   0.0976   2.4331   1.0044   3.6031   1.1778 -1.170023 1.547917 
1 1 1    5   32   57 o   2.6468   0.7362   0.0587   0.0571   0.0490   0.0781   0.0699   0.0838   2.5347   1.0152   2.7589   1.0664 -0.2241278 1.472386 
1 1 1    5   32   58 o   2.7334   0.6828   0.0745   0.0484   0.1098   0.0683   0.0388   0.0686   3.1114   0.9828   2.3555   0.9482 0.7559073 1.365610 
1 1 1    5   32   59 o   4.1620   0.6039   0.1948   0.0495   0.2585   0.0705   0.1329   0.0695   4.9297   0.7154   3.3943   0.9731 1.535411 1.207776 
1 1 1    5   32   60 o   3.6215   0.6121   0.1483   0.0438   0.1399   0.0612   0.1571   0.0626   3.5109   0.8742   3.7321   0.8569 -0.2212179 1.224120 
1 1 1    5   32   61 o   2.9667   0.6890   0.0953   0.0477   0.1229   0.0711   0.0727   0.0643   3.2701   0.9965   2.6634   0.9518 0.6066599 1.378023 
1 1 1    5   33    0 o   94.095   0.8052   88.667   2.1424   88.667   2.1424   88.667   2.1424   94.095   1.1388   94.095   1.1388 0.000000 0.000000 
1 1 1    5   33    1 o   41.983   1.0012   17.683   0.8403   17.760   1.1726   17.603   1.2047   42.078   1.3934   41.887   1.4380 0.1909370 2.002323 
1 1 1    5   33    2 o   56.493   0.8157   31.968   0.9209   31.678   1.2734   32.287   1.3333   56.226   1.1324   56.760   1.1745 -0.5336761 1.631489 
1 1 1    5   33    3 o   39.931   1.0607   15.891   0.8396   15.217   1.1061   16.808   1.2897   38.946   1.4201   40.916   1.5760 -1.970169 2.121398 
1 1 1    5   33    4 o   46.727   0.9876   21.916   0.9143   22.002   1.2140   21.804   1.3897   46.843   1.2958   46.611   1.4907 0.2318573 1.975206 
1 1 1    5   33    5 o   47.315   0.8957   22.445   0.8476   22.227   1.1954   22.666   1.2020   47.084   1.2694   47.547   1.2640 -0.4623756 1.791421 
1 1 1    5   33    6 o   57.657   0.8022   33.306   0.9249   33.819   1.3219   32.812   1.2946   58.093   1.1377   57.222   1.1312 0.8707314 1.604380 
1 1 1    5   33    7 o   62.761   0.7804   39.461   0.9794   39.940   1.4016   39.004   1.3690   63.133   1.1101   62.390   1.0971 0.7424545 1.560731 
1 1 1    5   33    8 o   28.276   1.2204   8.0250   0.6897   8.3290   0.9985   7.7476   0.9537   28.787   1.7342   27.765   1.7175 1.021568 2.440766 
1 1 1    5   33    9 o   43.152   0.8590   18.690   0.7404   19.631   1.0418   17.730   1.0523   44.254   1.1771   42.050   1.2513 2.204235 1.717927 
1 1 1    5   33   10 o   44.326   0.8380   19.655   0.7420   18.794   1.0203   20.621   1.0811   43.299   1.1782   45.353   1.1919 -2.053616 1.675943 
1 1 1    5   33   11 o   32.237   1.0386   10.405   0.6687   9.8544   0.9182   11.027   0.9760   31.331   1.4653   33.142   1.4724 -1.811419 2.077247 
1 1 1    5   33   12 o   35.497   0.9491   12.644   0.6736   12.666   0.9437   12.620   0.9619   35.530   1.3280   35.464   1.3562 0.6655884E-01 1.898115 
1 1 1    5   33   13 o   54.126   0.7558   29.321   0.8140   28.957   1.0945   29.770   1.2177   53.757   1.0180   54.495   1.1173 -0.7380066 1.511533 
1 1 1    5   33   14 o   61.795   0.6665   38.256   0.8237   38.863   1.1690   37.658   1.1607   62.282   0.9384   61.308   0.9466 0.9738388 1.332971 
1 1 1    5   33   15 o   23.168   1.2439   5.4061   0.5763   5.4891   0.8119   5.3218   0.8181   23.350   1.7386   22.987   1.7795 0.3621731 2.487839 
1 1 1    5   33   16 o   26.062   1.1312   6.7985   0.5874   7.6775   0.8630   6.0394   0.8019   27.627   1.5618   24.496   1.6368 3.130987 2.262408 
1 1 1    5   33   17 o   20.214   1.3437   4.1289   0.5418   3.7746   0.7634   4.4886   0.7692   19.331   1.9745   21.096   1.8231 -1.764591 2.687393 
1 1 1    5   33   18 o   7.4578   2.1543   0.2159   0.5112   0.3490   0.7203   0.0806   0.7257   7.8033   3.0982   7.1124   2.9941 0.6908951 4.308521 
1 1 1    5   33   19 o   40.196   0.7266   16.206   0.5841   16.257   0.8288   16.157   0.8234   40.258   1.0293   40.134   1.0258 0.1235924 1.453215 
1 1 1    5   33   20 o   44.305   0.6740   19.682   0.5972   19.660   0.8408   19.705   0.8485   44.279   0.9494   44.330   0.9571 -0.5048370E-01 1.348081 
1 1 1    5   33   21 o   26.876   0.9436   7.2644   0.5046   6.3154   0.7022   8.2776   0.7256   25.053   1.4014   28.699   1.2641 -3.645679 1.887265 
1 1 1    5   33   22 o   15.694   1.5065   2.5041   0.4720   2.3357   0.6681   2.6720   0.6670   15.158   2.2037   16.230   2.0548 -1.071968 3.013028 
1 1 1    5   33   23 o   22.635   1.0471   5.1711   0.4733   5.0574   0.6834   5.2759   0.6562   22.390   1.5261   22.880   1.4340 -0.4903812 2.094153 
1 1 1    5   33   24 o   17.106   1.2714   2.9687   0.4344   2.7860   0.6124   3.1537   0.6163   16.570   1.8481   17.643   1.7465 -1.073305 2.542751 
1 1 1    5   33   25 o   12.005   1.7607   1.5355   0.4089   1.5010   0.5780   1.5701   0.5785   11.860   2.5133   12.150   2.4664 -0.2903957 3.521329 
1 1 1    5   33   26 o   7.6287   1.8305   0.3664   0.4031   1.0604   0.5634  -0.3613   0.5770   9.9478   2.7443   5.3095   2.4231 4.638308 3.660973 
1 1 1    5   33   27 o   9.6924   1.8611   1.0121   0.3738   0.8369   0.5391   1.1742   0.5186   8.9336   2.7493   10.451   2.5092 -1.517660 3.722237 
1 1 1    5   33   28 o   8.6021   1.8707   0.7734   0.3550   0.8888   0.5067   0.6621   0.4975   9.1180   2.6319   8.0861   2.6591 1.031919 3.741371 
1 1 1    5   33   29 o   6.4651   1.7885   0.2832   0.3357   0.2623   0.4829   0.3028   0.4670   6.4278   2.5417   6.5024   2.5169 -0.7461214E-01 3.577040 
1 1 1    5   33   30 o   12.473   1.3284   1.5968   0.3307   1.7432   0.4755   1.4597   0.4602   13.036   1.8236   11.911   1.9320 1.125343 2.656745 
1 1 1    5   33   31 o   10.493   1.5037   1.1658   0.3101   1.4196   0.4461   0.9286   0.4313   11.737   1.9006   9.2490   2.3308 2.487672 3.007469 
1 1 1    5   33   32 o   12.805   1.1705   1.6836   0.2994   1.6125   0.4275   1.7520   0.4193   12.529   1.7062   13.080   1.6028 -0.5512285 2.340960 
1 1 1    5   33   33 o   14.996   0.9521   2.2876   0.2852   2.3870   0.4159   2.1994   0.3919   15.300   1.3592   14.692   1.3336 0.6081657 1.904157 
1 1 1    5   33   34 o   6.5546   1.6536   0.4056   0.2729   0.4592   0.4113   0.3634   0.3648   6.8436   2.4108   6.2656   2.2639 0.5780420 3.307102 
1 1 1    5   33   35 o   8.0889   1.5279   0.7053   0.2547   0.9128   0.3804   0.5367   0.3429   9.1086   2.1249   7.0692   2.1962 2.039369 3.055876 
1 1 1    5   33   36 o   18.282   0.8018   3.3752   0.2783   3.5095   0.4789   3.3066   0.3420   18.502   1.2942   18.063   0.9468 0.4393215 1.603575 
1 1 1    5   33   37 o   14.429   0.8517   2.1415   0.2447   2.0274   0.3573   2.2422   0.3358   14.046   1.2718   14.812   1.1334 -0.7660923 1.703492 
1 1 1    5   33   38 o   11.271   1.0080   1.3095   0.2261   1.5091   0.3353   1.1430   0.3061   12.063   1.3896   10.479   1.4606 1.584002 2.016038 
1 1 1    5   33   39 o   5.5764   1.5063   0.2686   0.2343   0.2674   0.3249   0.2698   0.3384   5.5455   2.1115   5.6074   2.1490 -0.6187439E-01 3.012697 
1 1 1    5   33   40 o   6.8131   1.2713   0.5189   0.1760   0.5791   0.2562   0.4651   0.2423   7.1814   1.7884   6.4448   1.8073 0.7366004 2.542617 
1 1 1    5   33   41 o   6.5453   1.1746   0.4844   0.1655   0.2406   0.2358   0.7212   0.2325   4.9764   1.8180   8.1142   1.4879 -3.137740 2.349253 
1 1 1    5   33   42 o   7.0874   1.4368   0.6076   0.2259   0.7889   0.3007   0.3724   0.3424   8.2605   1.8640   5.9143   2.1870 2.346210 2.873581 
1 1 1    5   33   43 o   7.5292   1.1141   0.6437   0.1625   0.6986   0.2281   0.5872   0.2315   7.9035   1.4974   7.1548   1.6500 0.7486372 2.228229 
1 1 1    5   33   44 o   7.9464   1.0058   0.7063   0.1547   0.7590   0.2102   0.6439   0.2286   8.4063   1.2501   7.4865   1.5761 0.9197793 2.011682 
1 1 1    5   33   45 o   8.3673   0.7701   0.7451   0.1288   0.7764   0.1826   0.7141   0.1817   8.5519   1.0678   8.1827   1.1101 0.3692093 1.540281 
1 1 1    5   33   46 o   5.0221   1.0160   0.2913   0.1146   0.1594   0.1644   0.4160   0.1599   4.0231   1.5098   6.0212   1.3598 -1.998032 2.031902 
1 1 1    5   33   47 o   4.2422   1.0274   0.2012   0.1065   0.1537   0.1572   0.2416   0.1449   3.9230   1.4755   4.5614   1.4299 -0.6383970 2.054724 
1 1 1    5   33   48 o   2.8696   0.8846  -0.0057   0.0975   0.0623   0.1418  -0.0667   0.1343   3.2165   1.3369   2.5227   1.1586 0.6938088 1.769136 
1 1 1    5   33   49 o   5.3527   0.8334   0.3346   0.0896   0.2372   0.1258   0.4346   0.1276   4.4268   1.3216   6.2786   1.0158 -1.851771 1.666876 
1 1 1    5   33   50 f   6.2178   0.6569   0.4268   0.0817   0.4334   0.1160   0.4204   0.1150   6.2675   0.9255   6.1681   0.9325 0.9938383E-01 1.313845 
1 1 1    5   33   51 o   2.6394   0.7999   0.0197   0.0774   0.0679   0.1089  -0.0296   0.1101   2.9155   1.1864   2.3633   1.0732 0.5522358 1.599750 
1 1 1    5   33   52 o   7.1068   0.4844   0.5351   0.0660   0.3579   0.0899   0.7428   0.0973   5.7683   0.7789   8.4453   0.5760 -2.676982 0.9687517 
1 1 1    5   33   53 o   2.5228   0.7525   0.0278   0.0659  -0.0019   0.0954   0.0549   0.0912   2.3536   1.0384   2.6919   1.0895 -0.3382330 1.505068 
1 1 1    5   33   54 o   2.7872   0.7505   0.0697   0.0603   0.1080   0.0830   0.0267   0.0879   3.1190   1.0843   2.4553   1.0381 0.6636207 1.501081 
1 1 1    5   33   55 o   2.3340   0.7188   0.0041   0.0630  -0.0133   0.0854   0.0248   0.0933   2.1721   0.9676   2.4959   1.0631 -0.3238132 1.437547 
1 1 1    5   33   56 o   3.6462   0.7299   0.1551   0.0554   0.1491   0.0749   0.1623   0.0824   3.5798   1.0053   3.7126   1.0584 -0.1328106 1.459730 
1 1 1    5   33   57 o   2.4124   0.7037   0.0307   0.0558   0.0030   0.0782   0.0595   0.0797   2.1863   0.9528   2.6385   1.0360 -0.4521923 1.407462 
1 1 1    5   33   58 f   2.7767   0.6807   0.0810   0.0462   0.0690   0.0626   0.0955   0.0684   2.6117   0.9384   2.9416   0.9863 -0.3299530 1.361369 
1 1 1    5   33   59 o   2.7609   0.7024   0.0765   0.0512   0.1064   0.0700   0.0423   0.0750   3.0728   0.9974   2.4490   0.9894 0.6238363 1.404869 
1 1 1    5   33   60 o   1.6296   0.5474  -0.0737   0.0485  -0.0632   0.0710  -0.0829   0.0663   1.7097   0.8035   1.5496   0.7435 0.1600299 1.094728 
1 1 1    5   34    0 o   57.978   0.7134   33.681   1.1691   33.681   1.1691   33.681   1.1691   57.978   1.0089   57.978   1.0089 0.000000 0.000000 
1 1 1    5   34    1 o   11.871   2.5256   1.4534   0.6525   1.7061   0.9336   1.2121   0.9122   12.707   3.5425   11.034   3.6007 1.672998 5.051172 
1 1 1    5   34    2 o   16.912   1.7970   2.8930   0.6064   2.8222   0.8251   2.9761   0.8941   16.694   2.4712   17.131   2.6097 -0.4368801 3.594081 
1 1 1    5   34    3 o   30.585   1.0409   9.3850   0.6363   9.0384   0.8808   9.7633   0.9202   29.996   1.4682   31.175   1.4759 -1.178944 2.081864 
1 1 1    5   34    4 o   60.385   0.6892   36.512   0.8320   35.717   1.1557   37.368   1.1989   59.704   0.9678   61.066   0.9816 -1.362499 1.378497 
1 1 1    5   34    5 o   13.293   2.4998   1.8637   0.6664   1.8024   0.8605   1.9555   1.0533   13.021   3.2990   13.564   3.7567 -0.5431719 4.999590 
1 1 1    5   34    6 o   60.289   0.7259   36.419   0.8749   35.990   1.2155   36.880   1.2602   59.922   1.0142   60.655   1.0388 -0.7330208 1.451824 
1 1 1    5   34    7 o   16.094   2.0393   2.7134   0.6354   2.9750   0.8664   2.4088   0.9348   17.122   2.5299   15.067   3.1990 2.055696 4.078513 
1 1 1    5   34    8 o   28.669   1.1791   8.2767   0.6710   8.2992   0.8967   8.2482   1.0116   28.725   1.5608   28.613   1.7677 0.1118221 2.358143 
1 1 1    5   34    9 o   46.351   0.7655   21.548   0.7095   21.711   1.0006   21.383   1.0063   46.529   1.0753   46.174   1.0897 0.3549156 1.530903 
1 1 1    5   34   10 o   21.389   1.4362   4.6473   0.6111   4.2454   0.8829   5.0169   0.8467   20.482   2.1553   22.295   1.8988 -1.812988 2.872401 
1 1 1    5   34   11 o   25.914   1.2012   6.7518   0.6216   7.2929   0.9012   6.2608   0.8585   26.905   1.6748   24.923   1.7224 1.981634 2.402392 
1 1 1    5   34   12 o   41.660   0.8018   17.461   0.6663   16.326   0.9537   18.544   0.9313   40.327   1.1825   42.993   1.0831 -2.665127 1.603536 
1 1 1    5   34   13 o   30.730   0.9754   9.4893   0.5990   8.9730   0.8371   10.031   0.8575   29.871   1.4012   31.588   1.3572 -1.717545 1.950765 
1 1 1    5   34   14 o   64.573   0.6443   41.803   0.8319   41.592   1.1873   42.006   1.1659   64.411   0.9217   64.734   0.9005 -0.3234406 1.288567 
1 1 1    5   34   15 o   63.544   0.6928   40.398   0.8751   39.641   1.1697   41.362   1.3189   62.878   0.9301   64.210   1.0270 -1.331955 1.385597 
1 1 1    5   34   16 f   40.994   0.7824   16.859   0.6409   17.108   0.9299   16.634   0.8844   41.279   1.1264   40.709   1.0863 0.5701904 1.564873 
1 1 1    5   34   17 o   38.754   0.7305   15.030   0.5653   14.354   0.7732   15.807   0.8286   37.821   1.0221   39.686   1.0440 -1.864635 1.461058 
1 1 1    5   34   18 o   22.122   1.1055   4.9386   0.4833   3.9837   0.6675   5.9911   0.7007   19.858   1.6806   24.385   1.4368 -4.527744 2.211046 
1 1 1    5   34   19 o   19.641   1.2304   3.9192   0.4809   4.0876   0.6575   3.7255   0.7053   20.110   1.6347   19.172   1.8393 0.9386349 2.460752 
1 1 1    5   34   20 o   23.732   0.9558   5.6805   0.4530   5.2954   0.6376   6.0733   0.6438   22.913   1.3912   24.551   1.3111 -1.637074 1.911683 
1 1 1    5   34   21 o   44.831   0.6081   20.170   0.5452   20.115   0.7748   20.225   0.7674   44.769   0.8653   44.894   0.8547 -0.1246300 1.216243 
1 1 1    5   34   22 o   19.226   1.0927   3.7371   0.4190   4.1388   0.6036   3.3637   0.5820   20.230   1.4919   18.223   1.5970 2.007404 2.185490 
1 1 1    5   34   23 o   26.766   0.8096   7.2257   0.4322   7.0631   0.6312   7.3692   0.5929   26.474   1.1922   27.058   1.0957 -0.5838146 1.619212 
1 1 1    5   34   24 f   27.997   0.7308   7.8826   0.4091   8.1487   0.5877   7.6326   0.5697   28.455   1.0327   27.539   1.0344 0.9161987 1.461686 
1 1 1    5   34   25 o   13.670   1.4172   1.9527   0.3653   2.6130   0.5336   1.3703   0.5012   16.017   1.6658   11.322   2.2933 4.695764 2.834475 
1 1 1    5   34   26 o   28.022   0.7041   7.9208   0.3939   8.1802   0.5478   7.6429   0.5670   28.505   0.9608   27.539   1.0294 0.9656811 1.408134 
1 1 1    5   34   27 o   9.3829   1.7239   0.9568   0.3266   0.9259   0.4732   0.9848   0.4513   9.2363   2.5003   9.5295   2.3739 -0.2931890 3.447777 
1 1 1    5   34   28 o   8.6416   1.7186   0.8071   0.3097   0.8570   0.4417   0.7590   0.4342   8.8852   2.4204   8.3980   2.4406 0.4872208 3.437280 
1 1 1    5   34   29 o   6.0171   1.6840   0.2335   0.2995   0.2626   0.4378   0.2078   0.4107   6.1815   2.4277   5.8527   2.3345 0.3288569 3.368053 
1 1 1    5   34   30 o   11.491   1.3452   1.4049   0.2981   1.2389   0.4375   1.5489   0.4073   10.714   2.1170   12.267   1.6602 -1.552868 2.690350 
1 1 1    5   34   31 o   37.742   0.4979   14.291   0.3744   14.775   0.5575   13.893   0.5054   38.316   0.7275   37.169   0.6798 1.146961 0.9957023 
1 1 1    5   34   32 o   7.5758   1.6591   0.6066   0.2771   0.7563   0.4216   0.4927   0.3677   8.2693   2.4052   6.8824   2.2860 1.386930 3.318290 
1 1 1    5   34   33 o   23.779   0.6308   5.7234   0.2992   5.6712   0.4384   5.7689   0.4093   23.666   0.9263   23.891   0.8565 -0.2242756 1.261590 
1 1 1    5   34   34 o   15.864   0.8214   2.5571   0.2598   2.7852   0.3856   2.3673   0.3517   16.506   1.1680   15.221   1.1552 1.285213 1.642779 
1 1 1    5   34   35 o   5.3434   1.4732   0.2156   0.2248   0.2446   0.3468   0.1947   0.2951   5.5745   2.1668   5.1124   1.9964 0.4620638 2.946311 
1 1 1    5   34   36 o   12.719   0.8151   1.6534   0.2068   1.8024   0.3047   1.5259   0.2817   13.249   1.1497   12.189   1.1557 1.060244 1.630179 
1 1 1    5   34   37 o   4.1778   1.2619   0.0270   0.1868   0.0552   0.2701   0.0011   0.2586   4.3228   1.8235   4.0329   1.7448 0.2899508 2.523728 
1 1 1    5   34   38 o   6.6059   1.4093   0.4958   0.2098   0.6466   0.2885   0.3265   0.3056   7.5233   1.9124   5.6886   2.0705 1.834693 2.818579 
1 1 1    5   34   39 o   4.2718   1.2045   0.0918   0.1614   0.2447   0.2391  -0.0361   0.2187   5.0007   1.8303   3.5430   1.5664 1.457630 2.409049 
1 1 1    5   34   40 o   3.2948   1.0601  -0.0987   0.1538  -0.1277   0.2197  -0.0707   0.2156   3.2186   1.4798   3.3710   1.5183 -0.1523836 2.120108 
1 1 1    5   34   41 o   5.4436   1.2187   0.3391   0.1512   0.3977   0.2050   0.2692   0.2239   5.8703   1.6676   5.0169   1.7777 0.8533974 2.437408 
1 1 1    5   34   42 f   5.3334   1.1129   0.3221   0.1306   0.4276   0.1888   0.2253   0.1808   6.0827   1.5474   4.5841   1.5999 1.498622 2.225770 
1 1 1    5   34   43 o   3.0396   0.9723  -0.0575   0.1260  -0.0562   0.1858  -0.0586   0.1716   3.1067   1.4038   2.9725   1.3458 0.1342642 1.944657 
1 1 1    5   34   44 o   4.1847   1.0598   0.1853   0.1136   0.1502   0.1644   0.2173   0.1570   3.9592   1.5036   4.4102   1.4939 -0.4509418 2.119564 
1 1 1    5   34   45 o   7.7993   0.7688   0.6559   0.1197   0.6116   0.1648   0.7054   0.1743   7.5164   1.0962   8.0822   1.0784 -0.5658021 1.537662 
1 1 1    5   34   46 o   3.3514   0.9889   0.0675   0.1112   0.1027   0.1479   0.0216   0.1688   3.4975   1.3987   3.2053   1.3983 0.2922156 1.977797 
1 1 1    5   34   47 o   6.3727   0.8349   0.4918   0.0987   0.5718   0.1268   0.3689   0.1572   7.2952   0.8691   5.4502   1.4258 1.845068 1.669814 
1 1 1    5   34   48 o   2.9691   0.8762   0.0309   0.0928   0.1371   0.1336  -0.0680   0.1289   3.5378   1.3519   2.4005   1.1151 1.137294 1.752496 
1 1 1    5   34   49 o   6.9324   0.6101   0.5315   0.0832   0.4653   0.1231   0.5873   0.1130   6.4657   0.9520   7.3992   0.7633 -0.9335332 1.220251 
1 1 1    5   34   50 o   8.7060   0.3985   0.7858   0.0693   0.7349   0.0953   0.8429   0.1009   8.4059   0.5671   9.0062   0.5601 -0.6002913 0.7970628 
1 1 1    5   34   51 o   2.6974   0.7536   0.0228   0.0688  -0.0802   0.0952   0.1357   0.0997   1.9691   0.9268   3.4258   1.1886 -1.456752 1.507240 
1 1 1    5   34   52 o   2.9612   0.7686   0.0731   0.0648   0.0011   0.0884   0.1566   0.0952   2.2942   1.0064   3.6281   1.1618 -1.333844 1.537103 
1 1 1    5   34   53 o   8.2215   0.3120   0.6770   0.0507   0.5851   0.0661   0.8086   0.0791   7.5599   0.4370   8.8830   0.4454 -1.323059 0.6240035 
1 1 1    5   34   54 o   3.0357   0.7550   0.0970   0.0565   0.0764   0.0740   0.1258   0.0875   2.7600   1.0177   3.3114   1.1155 -0.5513754 1.509953 
1 1 1    5   34   55 o   2.7172   0.7155   0.0594   0.0545   0.0127   0.0723   0.1206   0.0828   2.1841   0.9333   3.2503   1.0847 -1.066203 1.430919 
1 1 1    5   34   56 o   2.5381   0.6704   0.0546   0.0478   0.0173   0.0668   0.0939   0.0686   2.1518   0.9071   2.9244   0.9873 -0.7726064 1.340770 
1 1 1    5   34   57 o   1.4891   0.5042  -0.0784   0.0431  -0.0930   0.0593  -0.0619   0.0629   1.3905   0.6753   1.5877   0.7490 -0.1971861 1.008497 
1 1 1    5   34   58 o   3.0406   0.5562   0.1022   0.0376   0.0410   0.0534   0.1628   0.0531   2.2189   0.8525   3.8623   0.7145 -1.643376 1.112355 
1 1 1    5   35    0 o   41.700   0.7475   17.451   0.8804   17.451   0.8804   17.451   0.8804   41.700   1.0571   41.700   1.0571 0.000000 0.000000 
1 1 1    5   35    1 o   20.771   1.3120   4.3541   0.5446   4.1214   0.7585   4.6018   0.7825   20.196   1.8778   21.346   1.8328 -1.149868 2.623972 
1 1 1    5   35    2 o   20.146   1.5438   4.1397   0.6181   3.6907   0.8872   4.5632   0.8616   19.059   2.3275   21.233   2.0289 -2.173868 3.087677 
1 1 1    5   35    3 o   41.665   0.7450   17.413   0.6207   17.205   0.8675   17.630   0.8885   41.412   1.0474   41.918   1.0598 -0.5065536 1.490034 
1 1 1    5   35    4 o   38.900   0.7656   15.185   0.5956   15.379   0.8441   14.994   0.8405   39.147   1.0781   38.653   1.0872 0.4939995 1.531126 
1 1 1    5   35    5 o   27.101   0.9918   7.3844   0.5373   7.0507   0.7510   7.7342   0.7690   26.473   1.4184   27.730   1.3867 -1.257130 1.983638 
1 1 1    5   35    6 o   17.529   1.4918   3.0882   0.5208   2.7761   0.7012   3.4721   0.7777   16.548   2.1187   18.509   2.1009 -1.960640 2.983694 
1 1 1    5   35    7 o   40.706   0.7260   16.621   0.5910   16.323   0.8296   16.928   0.8420   40.336   1.0284   41.077   1.0249 -0.7408485 1.451906 
1 1 1    5   35    8 o   26.070   1.0021   6.8485   0.5218   7.1485   0.7312   6.5374   0.7448   26.657   1.3715   25.482   1.4614 1.174929 2.004169 
1 1 1    5   35    9 o   8.8081   2.2872   0.6502   0.5285   0.5747   0.7234   0.7366   0.7739   8.4768   3.1700   9.1395   3.2980 -0.6627798 4.574464 
1 1 1    5   35   10 o   27.585   1.0108   7.6135   0.5559   6.9842   0.7522   8.3707   0.8252   26.337   1.4281   28.833   1.4310 -2.495693 2.021674 
1 1 1    5   35   11 o   20.620   1.2630   4.2904   0.5203   4.0809   0.7160   4.5246   0.7573   20.089   1.7821   21.152   1.7901 -1.062731 2.525964 
1 1 1    5   35   12 o   28.322   0.9752   8.1147   0.5494   8.5307   0.7520   7.6385   0.8047   29.116   1.2913   27.528   1.4616 1.588703 1.950319 
1 1 1    5   35   13 o   26.662   0.9472   7.1716   0.5031   7.9600   0.7157   6.4016   0.7073   28.122   1.2725   25.202   1.4033 2.920252 1.894300 
1 1 1    5   35   14 o   31.481   0.7996   9.9649   0.5034   9.9427   0.7070   9.9878   0.7169   31.446   1.1242   31.515   1.1374 -0.6909752E-01 1.599235 
1 1 1    5   35   15 o   6.8106   1.9934   0.1555   0.4439   0.1139   0.6288   0.1969   0.6267   6.7001   2.8020   6.9211   2.8362 -0.2210126 3.986877 
1 1 1    5   35   16 f   20.027   1.1853   4.0944   0.4691   3.3757   0.6626   4.8169   0.6643   18.228   1.8175   21.825   1.5219 -3.597467 2.370513 
1 1 1    5   35   17 o   21.226   1.0320   4.5378   0.4373   4.8801   0.6407   4.2393   0.5984   21.973   1.4580   20.479   1.4610 1.493700 2.064062 
1 1 1    5   35   18 o   5.7899   1.8106  -0.1551   0.4132  -0.1630   0.5997  -0.1479   0.5701   5.8518   2.5896   5.7281   2.5312 0.1237416 3.621199 
1 1 1    5   35   19 o   55.866   0.5714   31.299   0.6378   30.711   0.8807   31.947   0.9250   55.318   0.7960   56.414   0.8198 -1.095966 1.142726 
1 1 1    5   35   20 o   51.240   0.5625   26.364   0.5762   26.194   0.8258   26.525   0.8043   51.076   0.8084   51.405   0.7824 -0.3285942 1.124977 
1 1 1    5   35   21 o   8.4550   1.9205   0.7294   0.3736   0.5541   0.5219   0.9136   0.5351   7.6760   2.7144   9.2340   2.7176 -1.557946 3.841005 
1 1 1    5   35   22 o   5.8332   1.7442   0.0476   0.3538   0.1713   0.4916  -0.0852   0.5096   6.1548   2.5153   5.5116   2.4169 0.6431904 3.488334 
1 1 1    5   35   23 o   17.803   1.0345   3.2251   0.3681   3.1214   0.5245   3.3258   0.5166   17.514   1.4974   18.092   1.4278 -0.5787430 2.068950 
1 1 1    5   35   24 o   29.775   0.6452   8.9274   0.3842   8.9145   0.5404   8.9405   0.5463   29.754   0.9081   29.796   0.9168 -0.4135895E-01 1.290360 
1 1 1    5   35   25 o   32.420   0.6279   10.581   0.4070   10.739   0.5851   10.434   0.5664   32.652   0.8960   32.189   0.8799 0.4631920 1.255773 
1 1 1    5   35   26 f   14.714   1.1324   2.2148   0.3311   2.5797   0.4812   1.8869   0.4562   15.882   1.5149   13.547   1.6837 2.334414 2.264855 
1 1 1    5   35   27 o   11.501   1.3578   1.4214   0.2990   1.1491   0.4341   1.6672   0.4125   10.274   2.1790   12.727   1.6205 -2.452924 2.715517 
1 1 1    5   35   28 o   26.644   0.6351   7.1243   0.3368   7.6330   0.5075   6.7238   0.4503   27.481   0.9233   25.807   0.8724 1.673923 1.270283 
1 1 1    5   35   29 o   17.034   0.8619   2.9465   0.2929   3.1690   0.4333   2.7593   0.3974   17.621   1.2297   16.448   1.2081 1.172644 1.723835 
1 1 1    5   35   30 o   20.049   0.7188   4.0722   0.2877   4.2126   0.4225   3.9509   0.3928   20.364   1.0374   19.734   0.9952 0.6302776 1.437586 
1 1 1    5   35   31 o   6.2270   1.5002   0.3726   0.2347   0.1772   0.3308   0.5706   0.3330   5.2414   2.0937   7.2126   2.1492 -1.971259 3.000404 
1 1 1    5   35   32 o   13.090   0.8405   1.7676   0.2185   1.5621   0.3129   1.9631   0.3052   12.320   1.2701   13.860   1.1012 -1.539946 1.681007 
1 1 1    5   35   33 o   16.650   0.6395   2.8202   0.2127   2.7295   0.3052   2.9059   0.2965   16.381   0.9317   16.918   0.8763 -0.5376873 1.279052 
1 1 1    5   35   34 o   9.6882   1.1059   1.0200   0.2041   0.8870   0.3089   1.1231   0.2719   8.9749   1.7843   10.402   1.3072 -1.426678 2.211832 
1 1 1    5   35   35 o   10.153   0.9228   1.0770   0.1874   1.0559   0.2631   1.0988   0.2668   10.050   1.3090   10.256   1.3010 -0.2052994 1.845542 
1 1 1    5   35   36 o   13.398   0.6659   1.8450   0.1783   1.7967   0.2547   1.8914   0.2498   13.218   0.9633   13.578   0.9197 -0.3602200 1.331870 
1 1 1    5   35   37 o   18.846   0.5369   3.6027   0.2018   3.3735   0.2729   3.8789   0.2996   18.193   0.7501   19.499   0.7683 -1.306086 1.073768 
1 1 1    5   35   38 o   4.3463   1.1730   0.1399   0.1511  -0.0032   0.2149   0.2798   0.2124   3.6092   1.5762   5.0833   1.7376 -1.474102 2.345969 
1 1 1    5   35   39 o   5.5516   1.1812   0.3474   0.1441   0.4530   0.2131   0.2585   0.1956   6.2353   1.6736   4.8680   1.6672 1.367312 2.362307 
1 1 1    5   35   40 f   7.7083   0.9435   0.6545   0.1411   0.5537   0.1953   0.7647   0.2042   6.9786   1.4478   8.4379   1.2101 -1.459286 1.886935 
1 1 1    5   35   41 o   4.8651   1.0745   0.2695   0.1225   0.1562   0.1778   0.3719   0.1691   4.0776   1.5592   5.6526   1.4789 -1.574943 2.149025 
1 1 1    5   35   42 o   4.8156   1.0727   0.2677   0.1162   0.3177   0.1681   0.2219   0.1608   5.1876   1.5221   4.4436   1.5119 0.7440238 2.145362 
1 1 1    5   35   43 o   3.1675   0.9812   0.0044   0.1197  -0.0517   0.1815   0.0477   0.1593   3.0383   1.3791   3.2967   1.3961 -0.2583427 1.962387 
1 1 1    5   35   44 o   10.593   0.4681   1.1640   0.0991   1.1089   0.1404   1.2186   0.1398   10.333   0.6794   10.852   0.6442 -0.5195856 0.9362630 
1 1 1    5   35   45 o   4.1950   0.9734   0.2125   0.0943   0.2054   0.1318   0.2201   0.1349   4.1336   1.3685   4.2564   1.3847 -0.1228170 1.946818 
1 1 1    5   35   46 o   2.9440   0.8853   0.0462   0.0908   0.0265   0.1219   0.0707   0.1360   2.7691   1.1981   3.1190   1.3036 -0.3499055 1.770596 
1 1 1    5   35   47 f   2.8406   0.8398   0.0466   0.0814   0.0896   0.1141   0.0021   0.1162   3.1005   1.2323   2.5806   1.1413 0.5198805 1.679625 
1 1 1    5   35   48 o   4.4336   0.8425   0.2430   0.0838   0.3579   0.1163   0.1190   0.1208   5.5229   1.0918   3.3443   1.2834 2.178528 1.684969 
1 1 1    5   35   49 o   2.9351   0.8541   0.0635   0.0802   0.0480   0.1061   0.0842   0.1225   2.7612   1.1525   3.1090   1.2608 -0.3478577 1.708149 
1 1 1    5   35   50 o   3.3354   0.8003   0.1245   0.0684   0.0544   0.1021   0.1816   0.0921   2.7741   1.1422   3.8967   1.1213 -1.122656 1.600618 
1 1 1    5   35   51 o   6.6436   0.4489   0.4659   0.0585   0.3604   0.0815   0.5784   0.0841   5.8286   0.6988   7.4587   0.5636 -1.630154 0.8977633 
1 1 1    5   35   52 o   3.4681   0.7189   0.1396   0.0542   0.1068   0.0770   0.1716   0.0762   3.0919   1.0464   3.8443   0.9861 -0.7523997 1.437884 
1 1 1    5   35   53 o   5.0209   0.4672   0.2656   0.0469   0.2568   0.0651   0.2750   0.0676   4.9353   0.6592   5.1066   0.6622 -0.1712475 0.9344125 
1 1 1    5   35   54 o   3.3074   0.6651   0.1245   0.0464   0.1036   0.0643   0.1473   0.0670   3.0313   0.9529   3.5835   0.9282 -0.5521991 1.330283 
1 1 1    5   35   55 o   1.8756   0.5913  -0.0187   0.0458  -0.0459   0.0656   0.0072   0.0640   1.7151   0.7964   2.0360   0.8743 -0.3209038 1.182621 
1 1 1    5   35   56 o   2.2365   0.6007   0.0311   0.0411   0.0795   0.0572  -0.0206   0.0591   2.7116   0.9017   1.7615   0.7940 0.9500604 1.201467 
1 1 1    5   35   57 o   1.8393   0.5716  -0.0060   0.0406  -0.0010   0.0546  -0.0122   0.0606   1.8349   0.7981   1.8436   0.8186 -0.8702993E-02 1.143273 
1 1 1    5   36    0 o   39.183   0.7069   15.416   0.7823   15.416   0.7823   15.416   0.7823   39.183   0.9997   39.183   0.9997 0.000000 0.000000 
1 1 1    5   36    1 o   18.080   1.3774   3.3072   0.4964   3.1378   0.6701   3.5132   0.7391   17.575   1.9064   18.584   1.9885 -1.008980 2.754745 
1 1 1    5   36    2 o   16.970   1.3971   2.9470   0.4691   3.4455   0.6649   2.4531   0.6619   18.431   1.8038   15.508   2.1340 2.922775 2.794226 
1 1 1    5   36    3 o   20.820   1.2248   4.3579   0.5059   4.6563   0.7753   4.1367   0.6676   21.423   1.8095   20.217   1.6512 1.206526 2.449624 
1 1 1    5   36    4 o   7.2785   1.9679   0.2191   0.4414  -0.3173   0.6144   0.7911   0.6345   5.6146   2.5441   8.9424   3.0030 -3.327755 3.935783 
1 1 1    5   36    5 o   20.523   1.1061   4.2629   0.4536   4.4276   0.6377   4.0942   0.6454   20.931   1.5234   20.116   1.6042 0.8150368 2.212294 
1 1 1    5   36    6 o   20.436   1.1009   4.2161   0.4496   4.0441   0.6198   4.4069   0.6530   19.998   1.5497   20.874   1.5642 -0.8754883 2.201866 
1 1 1    5   36    7 o   8.1946   2.0414   0.5906   0.4291   0.3015   0.6037   0.8859   0.6101   7.1290   2.8345   9.2602   2.9386 -2.131221 4.082855 
1 1 1    5   36    8 o   23.661   0.9507   5.6419   0.4493   5.2696   0.6256   6.0386   0.6458   22.851   1.3689   24.470   1.3196 -1.618498 1.901338 
1 1 1    5   36    9 o   62.168   0.5507   38.727   0.6844   37.645   0.9483   39.902   0.9887   61.264   0.7739   63.071   0.7838 -1.807526 1.101500 
1 1 1    5   36   10 o   27.034   0.8162   7.3713   0.4404   7.6431   0.6117   7.0787   0.6347   27.559   1.1097   26.509   1.1971 1.050611 1.632344 
1 1 1    5   36   11 o   24.324   0.8722   5.9657   0.4241   6.0432   0.5946   5.8855   0.6051   24.488   1.2142   24.160   1.2524 0.3276367 1.744327 
1 1 1    5   36   12 o   12.383   1.6794   1.6288   0.4008   1.5883   0.5613   1.6710   0.5726   12.221   2.3813   12.545   2.3687 -0.3237677 3.358745 
1 1 1    5   36   13 o   23.266   0.9079   5.4507   0.4194   4.6004   0.5771   6.4023   0.6106   21.336   1.3525   25.196   1.2116 -3.860228 1.815869 
1 1 1    5   36   14 o   21.412   1.0289   4.6289   0.4398   4.3962   0.6000   4.8990   0.6465   20.835   1.4400   21.988   1.4701 -1.153410 2.057819 
1 1 1    5   36   15 o   27.064   0.8569   7.3949   0.4638   7.3475   0.6548   7.4427   0.6570   26.977   1.2137   27.152   1.2098 -0.1750908 1.713709 
1 1 1    5   36   16 o   35.066   0.6797   12.362   0.4762   12.108   0.6558   12.646   0.6925   34.689   0.9452   35.444   0.9769 -0.7551727 1.359356 
1 1 1    5   36   17 o   26.892   0.8356   7.3519   0.4448   7.6763   0.5963   6.9450   0.6678   27.588   1.0808   26.197   1.2746 1.390594 1.671163 
1 1 1    5   36   18 o   18.181   0.9939   3.3410   0.3601   2.9749   0.4928   3.7606   0.5275   17.110   1.4402   19.252   1.3700 -2.141811 1.987729 
1 1 1    5   36   19 o   7.1744   1.8298   0.4718   0.3368   0.5084   0.4687   0.4327   0.4843   7.3035   2.5734   7.0454   2.6019 0.2581339 3.659514 
1 1 1    5   36   20 o   24.094   0.7314   5.8580   0.3524   5.9473   0.5031   5.7721   0.4938   24.274   1.0362   23.915   1.0325 0.3594723 1.462795 
1 1 1    5   36   21 o   33.346   0.5945   11.203   0.3961   10.898   0.5686   11.490   0.5520   32.899   0.8641   33.792   0.8168 -0.8932343 1.189066 
1 1 1    5   36   22 o   13.431   1.2746   1.8656   0.3394   1.8400   0.5126   1.8856   0.4529   13.319   1.9244   13.543   1.6719 -0.2239819 2.549199 
1 1 1    5   36   23 o   25.854   0.7199   6.7036   0.3664   7.0816   0.5776   6.4490   0.4740   26.437   1.0925   25.272   0.9379 1.164864 1.439852 
1 1 1    5   36   24 f   5.6330   1.6941   0.0629   0.3338  -0.0656   0.5171   0.1547   0.4371   5.5191   2.4273   5.7469   2.3640 -0.2278380 3.388283 
1 1 1    5   36   25 o   7.8148   1.7462   0.6642   0.3056   0.6065   0.4610   0.7095   0.4081   7.5947   2.5598   8.0349   2.3758 -0.4401875 3.492468 
1 1 1    5   36   26 o   29.164   0.6357   8.6033   0.3708   8.5426   0.5256   8.6633   0.5231   29.059   0.9044   29.268   0.8936 -0.2084827 1.271409 
1 1 1    5   36   27 o   5.9194   1.5381   0.2513   0.2567  -0.0087   0.3512   0.5495   0.3761   4.6863   2.0306   7.1524   2.3109 -2.466022 3.076300 
1 1 1    5   36   28 o   14.370   0.8625   2.1205   0.2474   2.0053   0.3534   2.2312   0.3465   13.974   1.2647   14.767   1.1731 -0.7931490 1.725012 
1 1 1    5   36   29 o   18.035   0.6675   3.3042   0.2407   3.2210   0.3351   3.3928   0.3459   17.802   0.9413   18.269   0.9468 -0.4669933 1.335067 
1 1 1    5   36   30 o   14.082   0.8127   2.0391   0.2284   2.1818   0.3218   1.8942   0.3242   14.594   1.1025   13.570   1.1944 1.023860 1.625476 
1 1 1    5   36   31 o   5.2719   1.4241   0.2326   0.2099   0.1756   0.2935   0.2923   0.3003   4.9791   1.9774   5.5646   2.0499 -0.5854878 2.848175 
1 1 1    5   36   32 o   5.6640   1.4085   0.3266   0.1975   0.3789   0.2964   0.2848   0.2649   5.9628   2.0517   5.3653   1.9302 0.5974636 2.816932 
1 1 1    5   36   33 o   15.815   0.6565   2.5824   0.2047   2.4568   0.3123   2.6771   0.2711   15.438   1.0113   16.192   0.8373 -0.7538548 1.312956 
1 1 1    5   36   34 o   18.137   0.5075   3.3462   0.1841   3.2745   0.2598   3.4183   0.2608   17.939   0.7242   18.335   0.7111 -0.3953400 1.014969 
1 1 1    5   36   35 o   4.7249   1.2624   0.2073   0.1635   0.2339   0.2361   0.1828   0.2266   4.8869   1.8144   4.5629   1.7559 0.3240428 2.524897 
1 1 1    5   36   36 o   13.518   0.6686   1.8719   0.1776   1.7684   0.2281   2.0311   0.2829   13.087   0.8716   13.948   1.0141 -0.8607922 1.337211 
1 1 1    5   36   37 o   3.4870   1.0806  -0.0160   0.1458  -0.0845   0.2005   0.0609   0.2124   3.1553   1.4369   3.8186   1.6143 -0.6632738 2.161140 
1 1 1    5   36   38 o   8.3812   0.7867   0.7500   0.1317   0.7102   0.1870   0.7891   0.1854   8.1432   1.1485   8.6192   1.0754 -0.4760103 1.573392 
1 1 1    5   36   39 o   4.4444   1.1043   0.2162   0.1220   0.2335   0.1741   0.1994   0.1709   4.5670   1.5723   4.3218   1.5510 0.2451921 2.208551 
1 1 1    5   36   40 o   12.447   0.4785   1.6032   0.1184   1.5080   0.1738   1.6857   0.1618   12.077   0.7195   12.817   0.6311 -0.7404213 0.9570536 
1 1 1    5   36   41 o   3.3799   0.9719   0.0647   0.1079   0.1515   0.1518  -0.0242   0.1536   3.8613   1.4504   2.8986   1.2943 0.9627028 1.943899 
1 1 1    5   36   42 o   4.8184   0.9725   0.2800   0.0984   0.2639   0.1382   0.2966   0.1401   4.6787   1.3822   4.9580   1.3686 -0.2792726 1.945082 
1 1 1    5   36   43 o   7.2092   0.6299   0.5619   0.0907   0.5235   0.1256   0.6036   0.1310   6.9441   0.9046   7.4743   0.8766 -0.5301857 1.259717 
1 1 1    5   36   44 o   5.2437   0.8275   0.3331   0.0850   0.2745   0.1215   0.3892   0.1189   4.7031   1.2644   5.7842   1.0678 -1.081120 1.654963 
1 1 1    5   36   45 o   7.0177   0.5447   0.5295   0.0763   0.5633   0.1076   0.4955   0.1082   7.2605   0.7413   6.7748   0.7983 0.4857335 1.089444 
1 1 1    5   36   46 o   2.7288   0.7938   0.0445   0.0722   0.0904   0.1002  -0.0050   0.1041   3.0313   1.1677   2.4262   1.0756 0.6051178 1.587595 
1 1 1    5   36   47 o   5.2539   0.6426   0.3067   0.0661   0.2915   0.0904   0.3242   0.0970   5.0773   0.9242   5.4304   0.8932 -0.3531146 1.285260 
1 1 1    5   36   48 o   5.1729   0.5801   0.2901   0.0600   0.2901   0.0833   0.2900   0.0865   5.1813   0.8035   5.1645   0.8370 0.1677513E-01 1.160252 
1 1 1    5   36   49 f   3.0431   0.7472   0.1001   0.0573   0.1336   0.0791   0.0631   0.0831   3.3908   1.0552   2.6954   1.0581 0.6953588 1.494352 
1 1 1    5   36   50 o   2.8346   0.7507   0.0779   0.0576   0.0607   0.0783   0.0983   0.0851   2.6376   1.0284   3.0316   1.0939 -0.3939877 1.501402 
1 1 1    5   36   51 o   2.0977   0.6647  -0.0183   0.0573  -0.0247   0.0763  -0.0100   0.0866   1.9896   0.8994   2.2058   0.9791 -0.2162813 1.329475 
1 1 1    5   36   52 o   6.4294   0.3641   0.4270   0.0468   0.4503   0.0667   0.4044   0.0656   6.6061   0.5046   6.2526   0.5250 0.3535118 0.7281321 
1 1 1    5   36   53 o   2.2424   0.6722   0.0148   0.0533   0.0383   0.0736  -0.0110   0.0772   2.4012   0.9760   2.0836   0.9246 0.3176210 1.344373 
1 1 1    5   36   54 o   2.4666   0.6684   0.0483   0.0469   0.0224   0.0629   0.0808   0.0705   2.1470   0.8911   2.7861   0.9964 -0.6391199 1.336737 
1 1 1    5   36   55 o   2.0738   0.5985   0.0244   0.0393   0.0314   0.0538   0.0165   0.0575   2.1216   0.8453   2.0259   0.8474 0.9570765E-01 1.196934 
1 1 1    5   37    0 o   26.292   0.8347   6.9843   0.6180   6.9843   0.6180   6.9843   0.6180   26.292   1.1804   26.292   1.1804 0.000000 0.000000 
1 1 1    5   37    1 o   16.997   1.1611   2.9348   0.3940   3.1891   0.5665   2.6964   0.5483   17.717   1.5986   16.277   1.6844 1.439966 2.322185 
1 1 1    5   37    2 o   57.995   0.5350   33.752   0.6205   33.459   0.8717   34.052   0.8833   57.741   0.7549   58.249   0.7582 -0.5085297 1.069913 
1 1 1    5   37    3 o   40.609   0.6152   16.610   0.4979   17.135   0.6828   16.014   0.7275   41.305   0.8266   39.912   0.9113 1.392902 1.230326 
1 1 1    5   37    4 o   42.586   0.6298   18.175   0.5299   18.567   0.8193   17.893   0.6948   42.964   0.9535   42.207   0.8230 0.7562561 1.259555 
1 1 1    5   37    5 o   26.048   0.7754   6.8372   0.4037   7.1909   0.5756   6.4950   0.5662   26.714   1.0774   25.382   1.1154 1.332443 1.550734 
1 1 1    5   37    6 o   10.608   1.7696   1.2192   0.3712   1.0164   0.5238   1.4238   0.5261   9.6927   2.6338   11.524   2.3640 -1.830886 3.539136 
1 1 1    5   37    7 o   9.0647   1.9092   0.8800   0.3721   0.9231   0.5110   0.8315   0.5428   9.2573   2.6340   8.8721   2.7644 0.3852673 3.818377 
1 1 1    5   37    8 o   23.847   0.8138   5.7442   0.3875   6.1671   0.5504   5.3288   0.5456   24.725   1.1131   22.970   1.1876 1.755711 1.627651 
1 1 1    5   37    9 o   20.555   0.9115   4.2759   0.3747   4.3083   0.5342   4.2444   0.5257   20.631   1.2946   20.479   1.2836 0.1514263 1.823069 
1 1 1    5   37   10 o   23.313   0.8086   5.4902   0.3769   5.6347   0.5320   5.3447   0.5340   23.625   1.1259   23.002   1.1609 0.6229630 1.617191 
1 1 1    5   37   11 o   15.407   1.1422   2.4235   0.3513   2.2461   0.4947   2.6040   0.4989   14.827   1.6682   15.986   1.5606 -1.158742 2.284335 
1 1 1    5   37   12 o   19.478   0.9044   3.8453   0.3518   4.1037   0.5002   3.5923   0.4950   20.133   1.2422   18.823   1.3148 1.310184 1.808782 
1 1 1    5   37   13 o   19.105   0.9098   3.7189   0.3451   4.2205   0.4871   3.2137   0.4889   20.423   1.1925   17.787   1.3742 2.635897 1.819509 
1 1 1    5   37   14 o   18.276   0.9171   3.3865   0.3350   3.5843   0.4801   3.1987   0.4676   18.800   1.2768   17.752   1.3170 1.047913 1.834279 
1 1 1    5   37   15 o   16.544   1.0085   2.8056   0.3312   2.5941   0.4871   2.9874   0.4516   15.938   1.5281   17.150   1.3166 -1.211432 2.017043 
1 1 1    5   37   16 o   17.877   0.9198   3.2479   0.3288   3.2359   0.4683   3.2597   0.4618   17.842   1.3123   17.913   1.2891 -0.7056808E-01 1.839506 
1 1 1    5   37   17 o   23.167   0.7397   5.4428   0.3416   4.9652   0.4860   5.9090   0.4801   22.147   1.0971   24.187   0.9926 -2.040081 1.479487 
1 1 1    5   37   18 o   19.583   0.9734   3.9473   0.3779   4.3408   0.5211   3.5105   0.5490   20.654   1.2614   18.513   1.4828 2.140854 1.946798 
1 1 1    5   37   19 o   23.235   0.7969   5.4773   0.3701   5.2055   0.5166   5.7636   0.5303   22.639   1.1410   23.831   1.1127 -1.191776 1.593740 
1 1 1    5   37   20 o   5.4799   1.7098  -0.2874   0.3968  -0.8163   0.5575   0.2556   0.5649   4.3426   2.0999   6.6172   2.6990 -2.274599 3.419699 
1 1 1    5   37   21 o   15.427   1.2237   2.5119   0.3712   2.7576   0.4998   2.2094   0.5545   16.347   1.5288   14.506   1.9112 1.840478 2.447397 
1 1 1    5   37   22 o   17.923   0.8913   3.2913   0.3189   3.1423   0.4573   3.4324   0.4451   17.513   1.3055   18.333   1.2139 -0.8202190 1.782625 
1 1 1    5   37   23 o   15.537   0.9233   2.4808   0.2865   2.5660   0.3990   2.3901   0.4115   15.826   1.2605   15.248   1.3495 0.5784922 1.846624 
1 1 1    5   37   24 o   31.855   0.4764   10.215   0.3034   10.548   0.4368   9.9050   0.4217   32.355   0.6751   31.354   0.6725 1.001356 0.9528505 
1 1 1    5   37   25 o   12.217   0.9725   1.5302   0.2347   1.8923   0.3485   1.2294   0.3176   13.554   1.2855   10.879   1.4597 2.674758 1.945035 
1 1 1    5   37   26 o   4.0817   1.2926  -0.1267   0.2226  -0.2794   0.3184   0.0192   0.3113   3.6777   1.7231   4.4857   1.9271 -0.8079669 2.585116 
1 1 1    5   37   27 o   21.304   0.5424   4.5925   0.2310   4.7019   0.3315   4.4892   0.3221   21.549   0.7692   21.058   0.7649 0.4915085 1.084734 
1 1 1    5   37   28 o   5.9286   1.4412   0.3567   0.2134   0.4999   0.3019   0.2139   0.3016   6.6824   2.0576   5.1748   2.0186 1.507570 2.882430 
1 1 1    5   37   29 o   4.9061   1.3742   0.1804   0.2000   0.2074   0.2909   0.1562   0.2754   5.0601   1.9807   4.7522   1.9054 0.3078322 2.748432 
1 1 1    5   37   30 o   16.424   0.6306   2.7681   0.2068   2.6429   0.2965   2.8867   0.2885   16.047   0.9237   16.800   0.8587 -0.7531242 1.261186 
1 1 1    5   37   31 o   7.2794   1.2824   0.6090   0.1861   0.6307   0.2688   0.5890   0.2580   7.3998   1.8254   7.1589   1.8017 0.2409487 2.564786 
1 1 1    5   37   32 o   10.440   0.9521   1.1292   0.1949   1.4955   0.3038   0.8729   0.2541   11.869   1.2798   9.0116   1.4100 2.856959 1.904153 
1 1 1    5   37   33 o   12.180   0.6832   1.5405   0.1656   1.5245   0.2231   1.5602   0.2472   12.131   0.9195   12.228   1.0108 -0.9712696E-01 1.366498 
1 1 1    5   37   34 o   8.1370   0.9920   0.7333   0.1573   0.7509   0.2150   0.7131   0.2306   8.3430   1.2887   7.9310   1.5085 0.4119315 1.983994 
1 1 1    5   37   35 o   3.9734   1.1813   0.0819   0.1553   0.0682   0.1968   0.1045   0.2528   3.7282   1.5638   4.2186   1.7710 -0.4904449 2.362553 
1 1 1    5   37   36 o   11.766   0.5625   1.4374   0.1321   1.5072   0.1851   1.3647   0.1887   12.073   0.7666   11.459   0.8234 0.6138268 1.125023 
1 1 1    5   37   37 o   3.8538   1.0847   0.1234   0.1253   0.1087   0.1743   0.1393   0.1803   3.7508   1.5110   3.9569   1.5567 -0.2060854 2.169454 
1 1 1    5   37   38 o   3.4706   0.9990   0.0787   0.1103   0.1326   0.1603   0.0303   0.1519   3.7898   1.4731   3.1514   1.3497 0.6383939 1.997914 
1 1 1    5   37   39 f   8.4777   0.5937   0.7593   0.1006   0.7269   0.1404   0.7935   0.1443   8.2880   0.8470   8.6673   0.8321 -0.3793268 1.187410 
1 1 1    5   37   40 o   5.9057   0.8062   0.3981   0.0931   0.4482   0.1321   0.3486   0.1313   6.3753   1.0362   5.4360   1.2354 0.9393430 1.612422 
1 1 1    5   37   41 o   7.6461   0.5638   0.6254   0.0861   0.5896   0.1194   0.6642   0.1243   7.4133   0.8054   7.8790   0.7890 -0.4657254 1.127526 
1 1 1    5   37   42 o   4.4194   0.8841   0.2419   0.0816   0.2442   0.1147   0.2397   0.1162   4.4449   1.2425   4.3940   1.2582 0.5090380E-01 1.768260 
1 1 1    5   37   43 o   5.4290   0.7314   0.3399   0.0774   0.3717   0.1075   0.3056   0.1116   5.7941   0.9274   5.0639   1.1311 0.7301984 1.462732 
1 1 1    5   37   44 o   3.5106   0.8500   0.1401   0.0737   0.1911   0.1069   0.0938   0.1019   3.9544   1.2256   3.0668   1.1782 0.8876190 1.700044 
1 1 1    5   37   45 o   5.1556   0.6696   0.3019   0.0666   0.2244   0.0931   0.3830   0.0953   4.3556   1.0741   5.9557   0.7999 -1.600086 1.339284 
1 1 1    5   37   46 f   5.3014   0.5808   0.3048   0.0615   0.2881   0.0866   0.3217   0.0873   5.1444   0.8420   5.4585   0.8001 -0.3141365 1.161533 
1 1 1    5   37   47 o   2.7048   0.7637   0.0589   0.0622   0.0506   0.0842   0.0689   0.0921   2.6007   1.0492   2.8089   1.1101 -0.2081628 1.527465 
1 1 1    5   37   48 o   2.3513   0.6892   0.0165   0.0560  -0.0337   0.0779   0.0704   0.0806   1.9604   0.8934   2.7423   1.0496 -0.7819151 1.378357 
1 1 1    5   37   49 o   2.2384   0.6768   0.0096   0.0547  -0.0174   0.0765   0.0377   0.0781   2.0356   0.9112   2.4412   1.0009 -0.4056451 1.353518 
1 1 1    5   37   50 o   2.8706   0.6843   0.0836   0.0497   0.0352   0.0695   0.1343   0.0712   2.3321   0.9480   3.4091   0.9872 -1.076977 1.368681 
1 1 1    5   37   51 o   2.1790   0.6544   0.0110   0.0507   0.0371   0.0721  -0.0145   0.0713   2.3754   0.9656   1.9826   0.8836 0.3927944 1.308855 
1 1 1    5   37   52 o   3.9492   0.5845   0.1741   0.0446   0.1698   0.0610   0.1791   0.0653   3.9038   0.8089   3.9946   0.8439 -0.9076238E-01 1.168974 
1 1 1    5   37   53 o   2.9027   0.6439   0.0941   0.0415   0.0975   0.0553   0.0897   0.0628   2.9488   0.8750   2.8566   0.9448 0.9217811E-01 1.287747 
1 1 1    5   38    0 o   17.549   1.0231   3.1697   0.5011   3.1697   0.5011   3.1697   0.5011   17.549   1.4468   17.549   1.4468 0.000000 0.000000 
1 1 1    5   38    1 o   20.294   0.8635   4.1775   0.3491   3.7285   0.4898   4.6413   0.4978   19.171   1.2774   21.416   1.1622 -2.244642 1.726951 
1 1 1    5   38    2 o   19.703   0.8715   3.9371   0.3431   4.1087   0.4841   3.7638   0.4864   20.141   1.2018   19.264   1.2624 0.8766479 1.742962 
1 1 1    5   38    3 o   15.206   1.0975   2.3626   0.3337   2.3287   0.4737   2.3961   0.4702   15.094   1.5693   15.318   1.5349 -0.2240171 2.195087 
1 1 1    5   38    4 o   16.626   1.0804   2.7951   0.3575   2.5259   0.4783   3.1360   0.5381   15.729   1.5203   17.522   1.5356 -1.793165 2.160844 
1 1 1    5   38    5 o   22.528   0.8570   5.0542   0.3810   5.6879   0.6006   4.6274   0.4929   23.675   1.2684   21.381   1.1527 2.293709 1.713951 
1 1 1    5   38    6 o   6.2290   1.7362   0.2475   0.3226   0.3743   0.4499   0.1134   0.4627   6.6686   2.4988   5.7894   2.4112 0.8792057 3.472468 
1 1 1    5   38    7 o   22.799   0.7514   5.2548   0.3426   5.2918   0.4810   5.2166   0.4880   22.883   1.0511   22.715   1.0741 0.1685390 1.502834 
1 1 1    5   38    8 o   21.899   0.8244   4.8455   0.3595   4.7112   0.4833   5.0117   0.5378   21.572   1.1202   22.227   1.2098 -0.6545753 1.648815 
1 1 1    5   38    9 o   21.386   0.7597   4.6348   0.3243   4.3273   0.4605   4.9375   0.4568   20.671   1.1138   22.100   1.0335 -1.428637 1.519474 
1 1 1    5   38   10 o   19.946   0.8067   4.0316   0.3217   3.9093   0.4494   4.1602   0.4609   19.635   1.1442   20.257   1.1375 -0.6219234 1.613477 
1 1 1    5   38   11 o   17.270   0.9290   3.0389   0.3208   3.1421   0.4583   2.9397   0.4491   17.560   1.3051   16.980   1.3224 0.5794430 1.857959 
1 1 1    5   38   12 o   20.422   0.7898   4.2306   0.3225   4.2913   0.4622   4.1730   0.4502   20.563   1.1239   20.281   1.1098 0.2816429 1.579511 
1 1 1    5   38   13 o   45.763   0.5195   21.093   0.4749   20.879   0.6873   21.288   0.6569   45.533   0.7547   45.994   0.7141 -0.4607124 1.039011 
1 1 1    5   38   14 o   5.6253   1.6414   0.1352   0.3000   0.2128   0.4373   0.0662   0.4124   5.9361   2.3923   5.3146   2.2481 0.6215014 3.282814 
1 1 1    5   38   15 o   12.882   1.1696   1.7211   0.3013   1.6768   0.4254   1.7658   0.4267   12.710   1.6733   13.054   1.6345 -0.3440247 2.339102 
1 1 1    5   38   16 o   9.2864   1.6591   0.9655   0.3131   1.1929   0.4429   0.7383   0.4427   10.402   2.1968   8.1706   2.4869 2.231529 3.318259 
1 1 1    5   38   17 o   17.937   0.8468   3.2850   0.3037   3.3447   0.4305   3.2258   0.4287   18.102   1.1890   17.772   1.2060 0.3299713 1.693543 
1 1 1    5   38   18 o   15.616   0.9529   2.5087   0.2973   2.5417   0.4122   2.4729   0.4291   15.735   1.3099   15.497   1.3843 0.2378654 1.905814 
1 1 1    5   38   19 o   17.382   0.7342   3.0756   0.2552   3.1277   0.3606   3.0234   0.3613   17.533   1.0284   17.232   1.0482 0.3005505 1.468450 
1 1 1    5   38   20 o   7.3173   1.4343   0.5716   0.2300   0.3130   0.3152   0.8659   0.3363   5.7773   2.1027   8.8573   1.9512 -3.080003 2.868548 
1 1 1    5   38   21 o   24.227   0.5161   5.9288   0.2500   5.9906   0.3529   5.8665   0.3544   24.356   0.7244   24.099   0.7353 0.2570763 1.032158 
1 1 1    5   38   22 o   11.747   1.0891   1.4260   0.2534   1.1829   0.3393   1.7326   0.3811   10.609   1.5992   12.885   1.4788 -2.275908 2.178185 
1 1 1    5   38   23 o   6.8804   1.5518   0.5192   0.2438   0.4110   0.3406   0.6328   0.3491   6.2862   2.1958   7.4745   2.1934 -1.188308 3.103675 
1 1 1    5   38   24 o   15.518   0.7680   2.4854   0.2372   2.6123   0.3260   2.3426   0.3459   15.965   1.0209   15.070   1.1475 0.8950329 1.535911 
1 1 1    5   38   25 f   14.779   0.7730   2.2755   0.2262   2.5308   0.3120   1.9931   0.3282   15.700   0.9938   13.857   1.1843 1.842841 1.546012 
1 1 1    5   38   26 o   4.3688   1.3007   0.0679   0.1956   0.1344   0.2666  -0.0097   0.2880   4.5844   1.8596   4.1532   1.8191 0.4312382 2.601409 
1 1 1    5   38   27 o   10.138   0.9114   1.0897   0.1819   1.3194   0.2598   0.8688   0.2547   11.244   1.1553   9.0327   1.4100 2.211589 1.822869 
1 1 1    5   38   28 o   6.2169   1.2958   0.4452   0.1723   0.4200   0.2468   0.4692   0.2407   6.0524   1.8597   6.3814   1.8050 -0.3289404 2.591684 
1 1 1    5   38   29 o   15.312   0.5692   2.4029   0.1742   2.4423   0.2525   2.3671   0.2405   15.425   0.8186   15.199   0.7912 0.2266865 1.138441 
1 1 1    5   38   30 o   10.126   0.8070   1.1034   0.1588   0.8279   0.2265   1.3699   0.2228   8.7838   1.2892   11.469   0.9711 -2.685368 1.614004 
1 1 1    5   38   31 o   4.4091   1.1787   0.1152   0.1544   0.3631   0.2398  -0.0604   0.2018   5.5697   1.8462   3.2484   1.4658 2.321243 2.357367 
1 1 1    5   38   32 o   9.6351   0.7211   0.9800   0.1389   0.9421   0.1966   1.0178   0.1962   9.4383   1.0413   9.8320   0.9978 -0.3937025 1.442134 
1 1 1    5   38   33 o   6.9861   0.9710   0.5546   0.1309   0.6105   0.1881   0.5022   0.1821   7.3626   1.3259   6.6095   1.4188 0.7531524 1.941923 
1 1 1    5   38   34 o   5.4280   1.1910   0.3435   0.1442   0.2529   0.1903   0.4655   0.2209   4.7057   1.6417   6.1503   1.7259 -1.444631 2.381938 
1 1 1    5   38   35 o   4.3313   1.0991   0.1953   0.1230   0.2880   0.1851   0.1220   0.1645   4.9110   1.6222   3.7516   1.4834 1.159335 2.198147 
1 1 1    5   38   36 o   3.4397   1.0072   0.0771   0.1136   0.0983   0.1633   0.0572   0.1580   3.5680   1.4526   3.3114   1.3957 0.2566302 2.014476 
1 1 1    5   38   37 o   4.6769   0.9922   0.2639   0.1034   0.1861   0.1449   0.3447   0.1477   4.0236   1.4296   5.3301   1.3762 -1.306488 1.984326 
1 1 1    5   38   38 o   4.6471   0.9532   0.2676   0.0981   0.3514   0.1370   0.1793   0.1406   5.3843   1.2874   3.9098   1.4060 1.474524 1.906398 
1 1 1    5   38   39 f   5.2528   0.8618   0.3418   0.0894   0.3964   0.1214   0.2771   0.1321   5.8305   1.0818   4.6750   1.3419 1.155422 1.723658 
1 1 1    5   38   40 o   4.8407   0.8837   0.2898   0.0862   0.2966   0.1197   0.2825   0.1242   4.9217   1.2208   4.7598   1.2779 0.1618600 1.767308 
1 1 1    5   38   41 o   7.7476   0.5476   0.6439   0.0839   0.6369   0.1108   0.6534   0.1286   7.7370   0.7160   7.7581   0.8287 -0.2104902E-01 1.095142 
1 1 1    5   38   42 o   2.5538   0.7950   0.0051   0.0790   0.0176   0.1069  -0.0098   0.1172   2.5792   1.1189   2.5285   1.1297 0.5062389E-01 1.590044 
1 1 1    5   38   43 o   2.6465   0.7915   0.0301   0.0740   0.0692   0.1015  -0.0142   0.1080   2.8755   1.1552   2.4174   1.0824 0.4581232 1.583037 
1 1 1    5   38   44 o   3.5410   0.8118   0.1477   0.0667   0.1741   0.0925   0.1191   0.0962   3.8172   1.1319   3.2648   1.1640 0.5523326 1.623613 
1 1 1    5   38   45 o   2.2830   0.7094  -0.0003   0.0623   0.0003   0.0885  -0.0010   0.0879   2.2903   1.0057   2.2757   1.0008 0.1453614E-01 1.418790 
1 1 1    5   38   46 o   5.9356   0.4667   0.3688   0.0549   0.3088   0.0747   0.4395   0.0811   5.3985   0.6920   6.4728   0.6264 -1.074301 0.9333956 
1 1 1    5   38   47 o   4.8419   0.5770   0.2602   0.0531   0.1864   0.0743   0.3373   0.0759   4.0331   0.9382   5.6508   0.6720 -1.617678 1.154037 
1 1 1    5   38   48 o   2.4704   0.6676   0.0284   0.0524  -0.0466   0.0725   0.1101   0.0757   1.8161   0.8409   3.1248   1.0371 -1.308644 1.335151 
1 1 1    5   38   49 o   2.1624   0.6425   0.0086   0.0493  -0.0333   0.0695   0.0511   0.0699   1.8440   0.8413   2.4809   0.9712 -0.6368885 1.284920 
1 1 1    5   38   50 o   2.1036   0.6164   0.0143   0.0446   0.0490   0.0609  -0.0260   0.0656   2.3788   0.9118   1.8285   0.8298 0.5502443 1.232858 
1 1 1    5   38   51 o   3.1358   0.6011   0.1100   0.0387   0.0973   0.0526   0.1250   0.0570   2.9461   0.8475   3.3255   0.8527 -0.3793933 1.202208 
1 1 1    5   39    0 o   4.7314   1.9230   0.3162   0.4038   0.3162   0.4038   0.3162   0.4038   4.7314   2.7195   4.7314   2.7195 0.000000 0.000000 
1 1 1    5   39    1 o   7.9026   1.6572   0.6828   0.2941   0.4163   0.4293   0.9184   0.4036   6.6922   2.4522   9.1129   2.2298 -2.420718 3.314382 
1 1 1    5   39    2 o   8.5987   1.5780   0.8175   0.2744   0.7479   0.3879   0.8874   0.3883   8.2294   2.2797   8.9680   2.1823 -0.7385759 3.155924 
1 1 1    5   39    3 o   19.373   0.7688   3.8125   0.2978   3.8380   0.4277   3.7885   0.4149   19.433   1.1005   19.314   1.0739 0.1182842 1.537662 
1 1 1    5   39    4 o   24.811   0.6418   6.2215   0.3181   6.6478   0.4555   5.8156   0.4444   25.646   0.8881   23.976   0.9269 1.670124 1.283657 
1 1 1    5   39    5 o   8.0428   1.6582   0.7167   0.2879   0.8551   0.3952   0.5602   0.4202   8.7832   2.2420   7.3024   2.4437 1.480841 3.316389 
1 1 1    5   39    6 o   5.2052   1.5613   0.0129   0.2946  -0.2396   0.4357   0.2257   0.3999   4.6118   2.1051   5.7986   2.3065 -1.186738 3.122687 
1 1 1    5   39    7 o   13.341   1.0786   1.8378   0.2877   1.8864   0.4110   1.7910   0.4029   13.515   1.5207   13.166   1.5301 0.3486176 2.157237 
1 1 1    5   39    8 o   23.218   0.6715   5.4636   0.3116   5.2257   0.4410   5.7008   0.4403   22.706   0.9710   23.729   0.9277 -1.023588 1.342944 
1 1 1    5   39    9 o   11.746   1.3585   1.4811   0.3056   1.1254   0.4237   1.8669   0.4412   10.095   2.1610   13.398   1.6467 -3.302257 2.716916 
1 1 1    5   39   10 o   29.788   0.6015   8.9663   0.3583   8.6419   0.5007   9.3066   0.5129   29.235   0.8563   30.342   0.8451 -1.107731 1.203097 
1 1 1    5   39   11 o   7.3279   1.6507   0.5712   0.2816   0.7723   0.3978   0.3692   0.3987   8.3065   2.3112   6.3494   2.3575 1.957135 3.301440 
1 1 1    5   39   12 o   6.4364   1.6996   0.3760   0.2940   0.4301   0.4303   0.3286   0.4027   6.6938   2.4550   6.1789   2.3512 0.5149341 3.399277 
1 1 1    5   39   13 o   22.913   0.6594   5.3156   0.3017   5.5602   0.4419   5.1017   0.4130   23.402   0.9441   22.424   0.9210 0.9774075 1.318874 
1 1 1    5   39   14 o   18.362   0.7747   3.4909   0.2802   3.0822   0.4177   3.8249   0.3777   17.332   1.2052   19.393   0.9738 -2.061186 1.549394 
1 1 1    5   39   15 o   8.6412   1.3818   0.8277   0.2332   0.8461   0.3315   0.8096   0.3282   8.7400   1.9468   8.5425   1.9615 0.1974783 2.763555 
1 1 1    5   39   16 o   36.137   0.4155   13.144   0.3002   12.953   0.4199   13.342   0.4294   35.871   0.5853   36.404   0.5898 -0.5327263 0.8309094 
1 1 1    5   39   17 o   13.742   0.7951   1.9398   0.2182   2.0195   0.3054   1.8567   0.3119   14.041   1.0877   13.442   1.1601 0.5997715 1.590210 
1 1 1    5   39   18 o   13.995   0.7629   2.0092   0.2134   2.0708   0.3010   1.9470   0.3027   14.217   1.0586   13.773   1.0987 0.4442940 1.525746 
1 1 1    5   39   19 f   7.8366   1.3055   0.6900   0.2026   0.5634   0.2871   0.8155   0.2859   7.0685   1.9627   8.6047   1.7220 -1.536190 2.611002 
1 1 1    5   39   20 o   7.8106   1.2893   0.6865   0.1979   0.6705   0.2814   0.7022   0.2784   7.7090   1.8468   7.9122   1.7995 -0.2031937 2.578595 
1 1 1    5   39   21 o   16.948   0.5881   2.9299   0.1993   2.8596   0.2810   3.0011   0.2828   16.741   0.8392   17.156   0.8241 -0.4153442 1.176212 
1 1 1    5   39   22 o   4.6746   1.2998   0.1511   0.1838   0.0308   0.2580   0.2753   0.2621   4.0921   1.7560   5.2571   1.9169 -1.164970 2.599681 
1 1 1    5   39   23 o   23.972   0.4445   5.8296   0.2124   5.7239   0.3120   5.9209   0.2899   23.755   0.6567   24.189   0.5992 -0.4340916 0.8889512 
1 1 1    5   39   24 o   11.288   0.7708   1.3287   0.1740   1.3139   0.2474   1.3432   0.2447   11.220   1.1025   11.355   1.0776 -0.1351814 1.541629 
1 1 1    5   39   25 o   6.1897   1.2487   0.4427   0.1635   0.5172   0.2330   0.3705   0.2294   6.6854   1.7299   5.6940   1.8013 0.9914093 2.497438 
1 1 1    5   39   26 o   11.770   0.7190   1.4388   0.1687   1.2879   0.2297   1.6153   0.2484   11.095   1.0353   12.445   0.9981 -1.350086 1.438081 
1 1 1    5   39   27 o   5.9844   1.2806   0.4242   0.1701   0.5218   0.2386   0.3233   0.2426   6.6291   1.7668   5.3398   1.8544 1.289217 2.561260 
1 1 1    5   39   28 o   4.7407   1.2147   0.2095   0.1569   0.0651   0.2133   0.3799   0.2316   3.8281   1.6180   5.6533   1.8123 -1.825249 2.429473 
1 1 1    5   39   29 o   4.3249   1.1882   0.1568   0.1521   0.0561   0.2100   0.2679   0.2206   3.7446   1.5948   4.9051   1.7617 -1.160472 2.376299 
1 1 1    5   39   30 o   4.3328   1.1594   0.1809   0.1384   0.2512   0.2077   0.1248   0.1856   4.7468   1.7090   3.9189   1.5672 0.8278875 2.318770 
1 1 1    5   39   31 o   13.098   0.5075   1.7735   0.1328   1.6578   0.1871   1.8910   0.1884   12.655   0.7392   13.542   0.6957 -0.8870010 1.015074 
1 1 1    5   39   32 o   2.8551   0.9291  -0.0938   0.1243  -0.1590   0.1778  -0.0314   0.1738   2.6570   1.2556   3.0533   1.3698 -0.3963120 1.858191 
1 1 1    5   39   33 o   3.2865   1.0145   0.0245   0.1246   0.0275   0.1638   0.0204   0.1920   3.2015   1.3870   3.3715   1.4810 -0.1700280 2.029043 
1 1 1    5   39   34 o   4.8751   0.9923   0.2916   0.1074   0.1861   0.1547   0.3897   0.1492   4.0427   1.4731   5.7075   1.3300 -1.664793 1.984698 
1 1 1    5   39   35 o   3.0577   0.9123   0.0494   0.0960   0.0151   0.1309   0.0892   0.1411   2.8149   1.2298   3.3005   1.3479 -0.4856336 1.824657 
1 1 1    5   39   36 o   4.5384   0.9373   0.2565   0.0914   0.2064   0.1258   0.3126   0.1331   4.0758   1.3373   5.0009   1.3137 -0.9250665 1.874617 
1 1 1    5   39   37 o   4.2617   0.8933   0.2313   0.0915   0.3316   0.1207   0.0961   0.1402   5.2450   1.1792   3.2785   1.3420 1.966507 1.786504 
1 1 1    5   39   38 o   3.1795   0.8664   0.1020   0.0780   0.0857   0.1091   0.1191   0.1115   3.0449   1.2069   3.3140   1.2434 -0.2690327 1.732817 
1 1 1    5   39   39 o   3.0813   0.8382   0.0940   0.0730   0.0770   0.1036   0.1108   0.1029   2.9479   1.1735   3.2147   1.1971 -0.2668102 1.676344 
1 1 1    5   39   40 o   5.8143   0.6005   0.3690   0.0697   0.3419   0.0987   0.3958   0.0983   5.5817   0.8843   6.0468   0.8127 -0.4651194 1.201021 
1 1 1    5   39   41 o   3.9688   0.8136   0.1879   0.0689   0.2276   0.1005   0.1527   0.0948   4.3489   1.1410   3.5888   1.1602 0.7600677 1.627251 
1 1 1    5   39   42 f   2.3891   0.7371   0.0002   0.0679  -0.0380   0.0962   0.0380   0.0958   2.1702   0.9901   2.6079   1.0923 -0.4377348 1.474235 
1 1 1    5   39   43 o   2.5471   0.7459   0.0341   0.0632  -0.0003   0.0880   0.0707   0.0907   2.2806   1.0021   2.8137   1.1051 -0.5330665 1.491788 
1 1 1    5   39   44 o   2.7101   0.7724   0.0515   0.0650   0.0210   0.0871   0.0898   0.0976   2.4079   1.0264   3.0124   1.1544 -0.6044722 1.544712 
1 1 1    5   39   45 o   2.3437   0.6964   0.0249   0.0553   0.0222   0.0770   0.0278   0.0795   2.3091   0.9738   2.3783   0.9957 -0.6920052E-01 1.392720 
1 1 1    5   39   46 o   2.8945   0.6868   0.0766   0.0518   0.0131   0.0699   0.1541   0.0772   2.1571   0.9196   3.6320   1.0204 -1.474858 1.373644 
1 1 1    5   39   47 o   4.7933   0.4446   0.2401   0.0425   0.2301   0.0573   0.2524   0.0632   4.6884   0.6116   4.8981   0.6454 -0.2097225 0.8891398 
1 1 1    5   39   48 o   2.0448   0.6171   0.0054   0.0460   0.0330   0.0614  -0.0300   0.0696   2.2251   0.8965   1.8644   0.8484 0.3607364 1.234241 
1 1 1    5   39   49 o   1.9184   0.5758   0.0077   0.0388   0.0224   0.0546  -0.0072   0.0551   2.0418   0.8370   1.7951   0.7909 0.2466928 1.151594 
1 1 1    5   40    0 o   20.199   0.6619   4.1393   0.3764   4.1393   0.3764   4.1393   0.3764   20.199   0.9361   20.199   0.9361 0.000000 0.000000 
1 1 1    5   40    1 o   18.908   0.6653   3.6239   0.2512   3.8120   0.3682   3.4601   0.3435   19.362   0.9508   18.453   0.9308 0.9089622 1.330521 
1 1 1    5   40    2 o   20.055   0.6377   4.0870   0.2551   4.0258   0.3728   4.1409   0.3498   19.902   0.9367   20.208   0.8654 -0.3063774 1.275301 
1 1 1    5   40    3 o   8.9122   1.3367   0.8803   0.2312   0.7518   0.3303   1.0039   0.3239   8.2058   2.0226   9.6187   1.7481 -1.412910 2.673348 
1 1 1    5   40    4 f   5.9277   1.5310   0.2915   0.2490   0.5288   0.3610   0.0761   0.3440   6.9631   2.2651   4.8923   2.0605 2.070802 3.062045 
1 1 1    5   40    5 o   12.523   1.0123   1.6300   0.2534   1.6272   0.3518   1.6330   0.3652   12.521   1.4050   12.525   1.4577 -0.4964828E-02 2.024518 
1 1 1    5   40    6 o   12.741   0.9867   1.6853   0.2513   1.7558   0.3562   1.6155   0.3545   13.015   1.3686   12.467   1.4218 0.5482121 1.973406 
1 1 1    5   40    7 o   5.4608   1.5056   0.2299   0.2383   0.1724   0.3348   0.2889   0.3392   5.1998   2.0943   5.7219   2.1637 -0.5221624 3.011265 
1 1 1    5   40    8 o   20.232   0.6479   4.1636   0.2620   4.1436   0.3760   4.1826   0.3654   20.179   0.9316   20.285   0.9007 -0.1060429 1.295794 
1 1 1    5   40    9 o   10.808   1.0901   1.2239   0.2354   1.2852   0.3416   1.1684   0.3249   11.065   1.5436   10.551   1.5398 0.5133705 2.180254 
1 1 1    5   40   10 o   13.420   0.8802   1.8614   0.2362   1.8435   0.3338   1.8794   0.3344   13.354   1.2497   13.487   1.2399 -0.1328897 1.760436 
1 1 1    5   40   11 o   6.2269   1.4369   0.4161   0.2081   0.3312   0.2926   0.5030   0.2962   5.7371   2.0320   6.7168   2.0321 -0.9797149 2.873727 
1 1 1    5   40   12 o   12.922   0.7908   1.7189   0.2042   1.8142   0.2920   1.6277   0.2857   13.279   1.0997   12.565   1.1369 0.7131414 1.581698 
1 1 1    5   40   13 o   5.2337   1.3857   0.2505   0.1958   0.2330   0.2771   0.2679   0.2767   5.1448   1.9526   5.3226   1.9666 -0.1778488 2.771312 
1 1 1    5   40   14 o   8.3387   1.2592   0.7754   0.2035   0.8552   0.2973   0.7051   0.2791   8.7605   1.7590   7.9169   1.8024 0.8435783 2.518498 
1 1 1    5   40   15 o   6.6894   1.3534   0.5104   0.1903   0.5051   0.2675   0.5158   0.2707   6.6570   1.9096   6.7219   1.9184 -0.6495428E-01 2.706795 
1 1 1    5   40   16 o   10.957   0.8572   1.2546   0.1877   1.3228   0.2672   1.1882   0.2637   11.260   1.1864   10.653   1.2376 0.6076803 1.714390 
1 1 1    5   40   17 o   9.5651   0.9570   0.9711   0.1826   1.0305   0.2555   0.9092   0.2611   9.8882   1.2918   9.2420   1.4124 0.6462345 1.914037 
1 1 1    5   40   18 o   12.606   0.7028   1.6427   0.1772   1.6551   0.2489   1.6299   0.2522   12.659   0.9830   12.553   1.0047 0.1057482 1.405551 
1 1 1    5   40   19 o   3.2813   1.0763  -0.1614   0.1690  -0.1809   0.2403  -0.1423   0.2378   3.2363   1.5108   3.3264   1.5335 -0.9007430E-01 2.152690 
1 1 1    5   40   20 o   14.735   0.5651   2.2249   0.1665   2.1725   0.2347   2.2780   0.2363   14.557   0.8061   14.912   0.7923 -0.3553934 1.130249 
1 1 1    5   40   21 o   8.6685   0.9133   0.8042   0.1583   0.8263   0.2233   0.7820   0.2244   8.7980   1.2689   8.5391   1.3140 0.2588749 1.826636 
1 1 1    5   40   22 o   7.1943   1.0595   0.5924   0.1515   0.8332   0.2155   0.3568   0.2132   8.8359   1.2195   5.5526   1.7328 3.283246 2.118950 
1 1 1    5   40   23 o   11.841   0.6289   1.4554   0.1486   1.4615   0.2175   1.4501   0.2036   11.850   0.9175   11.831   0.8605 0.1872730E-01 1.257888 
1 1 1    5   40   24 f   9.8511   0.7126   1.0209   0.1403   1.0458   0.2019   0.9977   0.1952   9.9643   1.0133   9.7378   1.0021 0.2264137 1.425182 
1 1 1    5   40   25 o   7.2284   0.9626   0.5896   0.1340   0.5963   0.1921   0.5833   0.1870   7.2625   1.3728   7.1942   1.3498 0.6832743E-01 1.925246 
1 1 1    5   40   26 f   3.6981   1.0854   0.0764   0.1337   0.1319   0.1854   0.0162   0.1930   3.9593   1.5718   3.4370   1.4973 0.5223200 2.170877 
1 1 1    5   40   27 o   4.2275   1.0949   0.1878   0.1217   0.1634   0.1743   0.2109   0.1699   4.0773   1.5484   4.3777   1.5485 -0.3004384 2.189847 
1 1 1    5   40   28 o   8.1845   0.7288   0.7217   0.1182   0.6201   0.1675   0.8225   0.1669   7.5650   1.1074   8.8039   0.9478 -1.238910 1.457628 
1 1 1    5   40   29 o   4.0038   1.0566   0.1636   0.1173   0.0887   0.1739   0.2262   0.1588   3.5924   1.4861   4.4151   1.5024 -0.8226519 2.113239 
1 1 1    5   40   30 o   7.2028   0.7379   0.5676   0.1060   0.5908   0.1473   0.5427   0.1527   7.3815   0.9978   7.0241   1.0873 0.3574219 1.475755 
1 1 1    5   40   31 o   3.5303   1.0005   0.1129   0.1070   0.1155   0.1425   0.1096   0.1619   3.5017   1.3821   3.5589   1.4471 -0.5719066E-01 2.001093 
1 1 1    5   40   32 o   3.7296   0.9712   0.1516   0.1029   0.2311   0.1348   0.0409   0.1592   4.3171   1.3826   3.1422   1.3643 1.174897 1.942424 
1 1 1    5   40   33 o   2.9789   0.9104   0.0389   0.1003   0.0680   0.1382   0.0063   0.1460   3.1077   1.3072   2.8501   1.2675 0.2576404 1.820822 
1 1 1    5   40   34 o   3.1379   0.9063   0.0825   0.0906   0.0554   0.1280   0.1096   0.1283   2.9663   1.2534   3.3095   1.3095 -0.3432000 1.812694 
1 1 1    5   40   35 o   2.5947   0.8147  -0.0025   0.0849  -0.0285   0.1218   0.0220   0.1184   2.4845   1.1283   2.7049   1.1755 -0.2203882 1.629402 
1 1 1    5   40   36 o   3.3807   0.8999   0.1225   0.0829   0.0961   0.1124   0.1539   0.1228   3.1387   1.2307   3.6227   1.3132 -0.4840088 1.799772 
1 1 1    5   40   37 o   3.8891   0.8455   0.1834   0.0720   0.1789   0.1063   0.1873   0.0979   3.8373   1.2276   3.9409   1.1630 -0.1035960 1.691023 
1 1 1    5   40   38 o   5.2182   0.6477   0.3060   0.0652   0.2474   0.0917   0.3661   0.0929   4.6120   1.0210   5.8244   0.7972 -1.212432 1.295316 
1 1 1    5   40   39 o   6.4729   0.4762   0.4425   0.0610   0.3641   0.0844   0.5282   0.0882   5.8472   0.7216   7.0986   0.6216 -1.251468 0.9523906 
1 1 1    5   40   40 f   3.5480   0.7742   0.1477   0.0612   0.1207   0.0866   0.1746   0.0864   3.2577   1.1094   3.8383   1.0801 -0.5806661 1.548341 
1 1 1    5   40   41 o   2.7010   0.7512   0.0620   0.0599   0.0481   0.0850   0.0757   0.0844   2.5867   1.0496   2.8153   1.0749 -0.2286212 1.502405 
1 1 1    5   40   42 o   2.6694   0.7224   0.0587   0.0566   0.1029   0.0792   0.0125   0.0810   3.0550   1.0594   2.2838   0.9822 0.7711868 1.444704 
1 1 1    5   40   43 o   2.7938   0.7005   0.0799   0.0503   0.1088   0.0703   0.0495   0.0722   3.1014   0.9986   2.4862   0.9827 0.6152925 1.401065 
1 1 1    5   40   44 f   1.8815   0.5959  -0.0362   0.0485  -0.0882   0.0669   0.0213   0.0704   1.5364   0.7395   2.2266   0.9345 -0.6901743 1.191754 
1 1 1    5   40   45 o   3.2424   0.6090   0.1198   0.0418   0.1596   0.0582   0.0774   0.0601   3.7885   0.7938   2.6964   0.9239 1.092078 1.218055 
1 1 1    5   40   46 o   2.5453   0.6536   0.0630   0.0437   0.0425   0.0628   0.0822   0.0609   2.3321   0.9184   2.7586   0.9301 -0.4265115 1.307134 
1 1 1    5   40   47 o   1.8642   0.5824  -0.0141   0.0438  -0.0451   0.0636   0.0138   0.0604   1.6875   0.7838   2.0408   0.8617 -0.3532895 1.164836 
1 1 1    5   41    0 o   11.734   1.0510   1.4841   0.3398   1.4841   0.3398   1.4841   0.3398   11.734   1.4864   11.734   1.4864 0.000000 0.000000 
1 1 1    5   41    1 f   9.6994   1.2352   1.0333   0.2317   1.3044   0.3401   0.7983   0.3166   11.047   1.5391   8.3513   1.9323 2.696182 2.470322 
1 1 1    5   41    2 o   17.217   0.6881   3.0413   0.2367   2.8769   0.3280   3.2202   0.3420   16.728   0.9803   17.705   0.9658 -0.9771690 1.376148 
1 1 1    5   41    3 o   4.1686   1.3221  -0.0902   0.2295  -0.0068   0.3338  -0.1649   0.3160   4.4542   1.9546   3.8830   1.7808 0.5712214 2.644229 
1 1 1    5   41    4 o   18.783   0.6176   3.6050   0.2318   3.4250   0.3230   3.7963   0.3329   18.295   0.8828   19.271   0.8638 -0.9756031 1.235105 
1 1 1    5   41    5 o   6.2077   1.4791   0.4300   0.2176   0.4385   0.3033   0.4209   0.3124   6.2498   2.0761   6.1656   2.1073 0.8425474E-01 2.958167 
1 1 1    5   41    6 o   15.457   0.7576   2.4733   0.2334   2.4662   0.3174   2.4816   0.3445   15.454   1.0269   15.459   1.1142 -0.4939079E-02 1.515243 
1 1 1    5   41    7 o   8.0611   1.2283   0.7337   0.1928   0.8753   0.2770   0.6006   0.2685   8.8868   1.6181   7.2353   1.8483 1.651427 2.456517 
1 1 1    5   41    8 o   9.8478   0.9606   1.0289   0.1876   0.8697   0.2617   1.1970   0.2690   9.0249   1.4501   10.671   1.2602 -1.645844 1.921229 
1 1 1    5   41    9 o   21.513   0.4707   4.6945   0.2025   4.7656   0.2900   4.6269   0.2828   21.671   0.6691   21.356   0.6621 0.3144169 0.9413016 
1 1 1    5   41   10 o   7.6913   1.2066   0.6720   0.1811   0.7370   0.2551   0.6061   0.2570   8.1122   1.6299   7.2705   1.7795 0.8417835 2.413180 
1 1 1    5   41   11 o   12.969   0.7089   1.7554   0.1821   1.9751   0.2535   1.5211   0.2618   13.851   0.9152   12.086   1.0830 1.764738 1.417874 
1 1 1    5   41   12 o   3.9829   1.2057   0.0340   0.1718  -0.0148   0.2409   0.0845   0.2450   3.7710   1.6577   4.1948   1.7513 -0.4237974 2.411424 
1 1 1    5   41   13 o   5.0533   1.2852   0.2645   0.1664   0.2991   0.2317   0.2276   0.2392   5.2501   1.8133   4.8566   1.8216 0.3934422 2.570319 
1 1 1    5   41   14 o   18.182   0.4830   3.3667   0.1756   3.3227   0.2446   3.4135   0.2522   18.062   0.6772   18.301   0.6890 -0.2394257 0.9660726 
1 1 1    5   41   15 o   8.8123   0.9143   0.8344   0.1603   0.9176   0.2255   0.7495   0.2279   9.2927   1.2135   8.3319   1.3678 0.9608536 1.828548 
1 1 1    5   41   16 o   7.8274   1.0070   0.6806   0.1528   0.5566   0.2147   0.8079   0.2175   6.9668   1.5776   8.6880   1.2519 -1.721204 2.013912 
1 1 1    5   41   17 o   3.4775   1.0784  -0.0428   0.1512   0.0958   0.2108  -0.1897   0.2170   3.9771   1.6399   2.9778   1.4009 0.9992499 2.156823 
1 1 1    5   41   18 o   6.5139   1.1224   0.4939   0.1451   0.5002   0.2057   0.4877   0.2047   6.5574   1.5841   6.4703   1.5907 0.8710861E-01 2.244874 
1 1 1    5   41   19 f   3.1816   1.0167  -0.0646   0.1392  -0.0326   0.1956  -0.0974   0.1982   3.2859   1.4641   3.0773   1.4110 0.2085650 2.033349 
1 1 1    5   41   20 o   4.4857   1.1465   0.2088   0.1347   0.2781   0.1903   0.1393   0.1906   4.9251   1.6445   4.0462   1.5979 0.8788404 2.292959 
1 1 1    5   41   21 o   4.8848   1.1154   0.2711   0.1279   0.3599   0.1820   0.1845   0.1797   5.5139   1.5728   4.2558   1.5821 1.258095 2.230858 
1 1 1    5   41   22 o   4.0585   1.0931   0.1486   0.1262   0.2298   0.1825   0.0742   0.1746   4.5437   1.6052   3.5732   1.4843 0.9704742 2.186278 
1 1 1    5   41   23 o   7.8711   0.7997   0.6655   0.1252   0.7688   0.1860   0.5800   0.1693   8.4400   1.1020   7.3021   1.1592 1.137833 1.599432 
1 1 1    5   41   24 o   3.7944   0.9934   0.0982   0.1149  -0.0720   0.1616   0.2723   0.1635   2.7937   1.2780   4.7950   1.5211 -2.001363 1.986703 
1 1 1    5   41   25 o   8.3039   0.6652   0.7364   0.1102   0.6770   0.1550   0.7972   0.1567   7.9450   0.9755   8.6628   0.9047 -0.7177391 1.330435 
1 1 1    5   41   26 o   9.0856   0.6126   0.8720   0.1109   0.8079   0.1493   0.9508   0.1657   8.7225   0.8558   9.4487   0.8769 -0.7261581 1.225281 
1 1 1    5   41   27 o   3.9835   0.9915   0.1770   0.1015   0.1051   0.1425   0.2510   0.1445   3.4403   1.3742   4.5266   1.4295 -1.086281 1.982951 
1 1 1    5   41   28 o   2.9285   0.9042   0.0167   0.1003   0.0524   0.1481  -0.0136   0.1363   3.1355   1.3374   2.7216   1.2173 0.4138768 1.808410 
1 1 1    5   41   29 o   6.4068   0.7370   0.4729   0.0903   0.5455   0.1248   0.3928   0.1310   7.0690   0.8826   5.7445   1.1806 1.324444 1.474022 
1 1 1    5   41   30 o   4.5698   0.8923   0.2614   0.0861   0.3164   0.1198   0.2025   0.1240   5.1096   1.1927   4.0300   1.3274 1.079643 1.784563 
1 1 1    5   41   31 f   3.2387   0.9107   0.1013   0.0874   0.1005   0.1133   0.1023   0.1373   3.1755   1.2374   3.3019   1.3365 -0.1264207 1.821351 
1 1 1    5   41   32 o   2.9672   0.8510   0.0662   0.0806   0.1141   0.1154   0.0206   0.1125   3.2873   1.2564   2.6470   1.1481 0.6403804 1.701978 
1 1 1    5   41   33 o   3.4070   0.8545   0.1287   0.0752   0.1784   0.1066   0.0795   0.1061   3.8323   1.2293   2.9818   1.1873 0.8505127 1.709052 
1 1 1    5   41   34 o   3.5707   0.8354   0.1507   0.0700   0.1283   0.1000   0.1723   0.0981   3.3579   1.1880   3.7835   1.1749 -0.4255927 1.670846 
1 1 1    5   41   35 o   2.3778   0.7656  -0.0340   0.0794  -0.0420   0.1051  -0.0233   0.1213   2.2524   1.0304   2.5033   1.1326 -0.2509513 1.531188 
1 1 1    5   41   36 o   3.0648   0.8310   0.0934   0.0714   0.0819   0.0992   0.1058   0.1028   2.9580   1.1569   3.1717   1.1932 -0.2136886 1.661962 
1 1 1    5   41   37 o   2.3406   0.7388  -0.0264   0.0737   0.0345   0.0989  -0.1026   0.1106   2.6116   1.1025   2.0696   0.9838 0.5420125 1.477618 
1 1 1    5   41   38 o   4.6679   0.7043   0.2518   0.0658   0.1617   0.0918   0.3472   0.0944   3.6840   1.1344   5.6517   0.8349 -1.967648 1.408572 
1 1 1    5   41   39 o   5.2050   0.5760   0.2935   0.0599   0.3063   0.0847   0.2806   0.0847   5.3283   0.7952   5.0818   0.8336 0.2464876 1.152054 
1 1 1    5   41   40 o   2.2190   0.6753   0.0103   0.0541   0.0134   0.0795   0.0076   0.0739   2.2727   0.9750   2.1653   0.9346 0.1074431 1.350625 
1 1 1    5   41   41 o   2.7678   0.6829   0.0790   0.0474   0.0537   0.0661   0.1058   0.0680   2.4723   0.9492   3.0632   0.9822 -0.5908451 1.365864 
1 1 1    5   41   42 o   3.0323   0.6713   0.1037   0.0452   0.1059   0.0648   0.1015   0.0631   3.0609   0.9552   3.0037   0.9436 0.5716133E-01 1.342644 
1 1 1    5   41   43 o   2.7556   0.6431   0.0826   0.0411   0.0792   0.0571   0.0862   0.0593   2.7075   0.9011   2.8038   0.9179 -0.9628582E-01 1.286291 
1 1 1    5   41   44 o   2.0276   0.5842   0.0136   0.0395  -0.0240   0.0555   0.0522   0.0563   1.6803   0.7627   2.3748   0.8852 -0.6945471 1.168423 
1 1 1    5   42    0 o   8.5704   1.3204   0.8728   0.2802   0.8728   0.2802   0.8728   0.2802   8.5704   1.8674   8.5704   1.8674 0.000000 0.000000 
1 1 1    5   42    1 o   4.5261   1.3264   0.1134   0.2007  -0.0027   0.2831   0.2307   0.2845   4.0576   1.7896   4.9946   1.9581 -0.9369631 2.652703 
1 1 1    5   42    2 o   19.316   0.4953   3.8117   0.1911   3.8507   0.2650   3.7694   0.2759   19.429   0.6819   19.202   0.7185 0.2269497 0.9905405 
1 1 1    5   42    3 o   10.572   0.8714   1.1935   0.1839   1.1386   0.2639   1.2453   0.2564   10.309   1.2798   10.834   1.1831 -0.5248556 1.742882 
1 1 1    5   42    4 o   14.892   0.6273   2.2963   0.1865   2.1267   0.2627   2.4688   0.2648   14.320   0.9171   15.465   0.8561 -1.144490 1.254632 
1 1 1    5   42    5 o   14.589   0.6225   2.2019   0.1816   2.1852   0.2543   2.2194   0.2595   14.536   0.8746   14.643   0.8859 -0.1069059 1.244914 
1 1 1    5   42    6 o   6.1753   1.2530   0.4496   0.1666   0.3402   0.2359   0.5582   0.2352   5.4500   1.8312   6.9006   1.7108 -1.450600 2.505996 
1 1 1    5   42    7 o   6.5258   1.2185   0.5023   0.1616   0.5301   0.2265   0.4735   0.2307   6.7268   1.6852   6.3247   1.7603 0.4021235 2.436920 
1 1 1    5   42    8 f   5.1704   1.2832   0.2982   0.1646   0.2831   0.2393   0.3118   0.2267   5.0951   1.8342   5.2457   1.7951 -0.1505299 2.566465 
1 1 1    5   42    9 o   3.0875   1.0161  -0.1435   0.1521  -0.1291   0.2093  -0.1595   0.2213   3.0831   1.4279   3.0920   1.4459 -0.8887529E-02 2.032162 
1 1 1    5   42   10 o   8.7751   0.8709   0.8277   0.1527   0.7895   0.2121   0.8688   0.2201   8.5614   1.2388   8.9888   1.2244 -0.4274035 1.741824 
1 1 1    5   42   11 o   6.0633   1.1882   0.4344   0.1490   0.4035   0.2040   0.4697   0.2181   5.8429   1.6646   6.2837   1.6961 -0.4407730 2.376433 
1 1 1    5   42   12 o   4.2596   1.1915   0.1558   0.1493   0.1385   0.2000   0.1775   0.2244   4.1010   1.6313   4.4182   1.7371 -0.3172460 2.382998 
1 1 1    5   42   13 o   4.6402   1.1880   0.2175   0.1450   0.3273   0.2155   0.1267   0.1960   5.2741   1.7503   4.0062   1.6069 1.267846 2.376072 
1 1 1    5   42   14 o   6.0704   1.0855   0.4317   0.1341   0.3268   0.1861   0.5450   0.1934   5.2644   1.6144   6.8765   1.4516 -1.612144 2.170998 
1 1 1    5   42   15 o   7.4447   0.8863   0.6127   0.1277   0.5108   0.1770   0.7232   0.1844   6.6890   1.3704   8.2003   1.1243 -1.511301 1.772604 
1 1 1    5   42   16 o   10.782   0.5984   1.2163   0.1284   1.3590   0.1826   1.0766   0.1806   11.434   0.7985   10.130   0.8916 1.304274 1.196889 
1 1 1    5   42   17 o   10.207   0.5994   1.0890   0.1223   1.0460   0.1703   1.1349   0.1758   9.9969   0.8516   10.417   0.8436 -0.4201183 1.198702 
1 1 1    5   42   18 o   8.6876   0.6853   0.8027   0.1190   0.7762   0.1684   0.8292   0.1682   8.5351   0.9863   8.8401   0.9516 -0.3050184 1.370515 
1 1 1    5   42   19 o   5.0019   1.0756   0.3000   0.1172   0.3005   0.1649   0.2994   0.1665   5.0077   1.5165   4.9962   1.5258 0.1145029E-01 2.151220 
1 1 1    5   42   20 o   3.1044   0.9558   0.0041   0.1134  -0.0589   0.1588   0.0696   0.1619   2.8002   1.2761   3.4085   1.4233 -0.6083636 1.911628 
1 1 1    5   42   21 o   9.7813   0.5535   1.0059   0.1083   1.0265   0.1528   0.9851   0.1534   9.8880   0.7726   9.6745   0.7929 0.2134619 1.107098 
1 1 1    5   42   22 o   4.1309   0.9681   0.1861   0.1027   0.3123   0.1457   0.0611   0.1450   5.0600   1.3951   3.2018   1.3425 1.858195 1.936149 
1 1 1    5   42   23 o   5.7086   0.8814   0.3988   0.1040   0.2073   0.1490   0.5805   0.1452   4.1522   1.4523   7.2650   0.9990 -3.112765 1.762726 
1 1 1    5   42   24 o   3.1115   0.9085   0.0457   0.0975  -0.0492   0.1351   0.1488   0.1408   2.5495   1.1672   3.6735   1.3924 -1.123966 1.816903 
1 1 1    5   42   25 o   3.4160   0.9265   0.1130   0.0927   0.1898   0.1334   0.0412   0.1289   3.9300   1.3741   2.9019   1.2432 1.028152 1.853064 
1 1 1    5   42   26 o   7.1655   0.6322   0.5614   0.0903   0.5239   0.1219   0.6070   0.1344   6.9104   0.8823   7.4205   0.9056 -0.5100632 1.264328 
1 1 1    5   42   27 o   3.3042   0.8743   0.0915   0.0905  -0.0550   0.1349   0.2112   0.1219   2.4979   1.1529   4.1105   1.3146 -1.612613 1.748552 
1 1 1    5   42   28 o   7.7717   0.5122   0.6470   0.0785   0.7705   0.1118   0.5266   0.1103   8.5529   0.6533   6.9905   0.7891 1.562449 1.024447 
1 1 1    5   42   29 o   4.8014   0.8008   0.2759   0.0758   0.2566   0.1072   0.2952   0.1071   4.6084   1.1623   4.9944   1.1018 -0.3860025 1.601565 
1 1 1    5   42   30 o   4.2111   0.8623   0.2196   0.0773   0.2410   0.1033   0.1923   0.1164   4.4725   1.1488   3.9498   1.2864 0.5226920 1.724688 
1 1 1    5   42   31 o   2.6612   0.7999   0.0336   0.0744   0.0316   0.1070   0.0354   0.1037   2.6634   1.1364   2.6590   1.1261 0.4352808E-02 1.599850 
1 1 1    5   42   32 o   4.9753   0.7132   0.2858   0.0685   0.2859   0.0982   0.2857   0.0955   4.9664   1.0235   4.9842   0.9936 -0.1780367E-01 1.426453 
1 1 1    5   42   33 o   2.4165   0.7489  -0.0038   0.0710  -0.0496   0.1010   0.0410   0.0998   2.1706   1.0001   2.6624   1.1149 -0.4918633 1.497736 
1 1 1    5   42   34 o   3.4770   0.8067   0.1426   0.0656   0.1627   0.0865   0.1156   0.1005   3.7071   1.0932   3.2468   1.1866 0.4603343 1.613376 
1 1 1    5   42   35 o   2.6760   0.7387   0.0510   0.0604  -0.0026   0.0843   0.1078   0.0867   2.2237   0.9789   3.1284   1.1065 -0.9047058 1.477352 
1 1 1    5   42   36 o   3.1247   0.7196   0.1075   0.0538   0.1498   0.0762   0.0657   0.0759   3.5836   1.0166   2.6658   1.0188 0.9177911 1.439254 
1 1 1    5   42   37 o   2.3345   0.6749   0.0305   0.0509   0.0050   0.0721   0.0560   0.0720   2.1253   0.9204   2.5438   0.9873 -0.4185405 1.349792 
1 1 1    5   42   38 f   2.9898   0.7088   0.0987   0.0500   0.0879   0.0696   0.1102   0.0720   2.8593   0.9930   3.1203   1.0117 -0.2609982 1.417614 
1 1 1    5   42   39 o   4.9737   0.4539   0.2630   0.0446   0.2967   0.0614   0.2256   0.0647   5.3376   0.5753   4.6099   0.7021 0.7276955 0.9077182 
1 1 1    5   42   40 o   4.4052   0.5086   0.2098   0.0431   0.1661   0.0598   0.2567   0.0620   3.8635   0.8011   4.9469   0.6267 -1.083406 1.017127 
1 1 1    5   42   41 o   1.9433   0.5919  -0.0004   0.0430   0.0253   0.0587  -0.0302   0.0631   2.1209   0.8683   1.7656   0.8046 0.3553377 1.183812 
1 1 1    5   42   42 o   4.0010   0.5399   0.1759   0.0415   0.1720   0.0563   0.1806   0.0614   3.9624   0.7382   4.0396   0.7880 -0.7719660E-01 1.079741 
1 1 1    5   43    0 o   16.101   0.4364   2.6336   0.1981   2.6336   0.1981   2.6336   0.1981   16.101   0.6171   16.101   0.6171 0.000000 0.000000 
1 1 1    5   43    1 o   5.7089   1.0679   0.3838   0.1324   0.2115   0.1870   0.5567   0.1874   4.4435   1.6194   6.9743   1.3925 -2.530844 2.135722 
1 1 1    5   43    2 o   6.2903   1.0524   0.4658   0.1309   0.5279   0.1827   0.4005   0.1876   6.7826   1.3949   5.7980   1.5763 0.9846554 2.104876 
1 1 1    5   43    3 o   6.1390   1.1242   0.4557   0.1407   0.5248   0.1920   0.3754   0.2069   6.7123   1.4702   5.5656   1.7012 1.146714 2.248485 
1 1 1    5   43    4 o   13.427   0.5628   1.8729   0.1504   2.1107   0.2160   1.6490   0.2096   14.279   0.7564   12.575   0.8335 1.703627 1.125569 
1 1 1    5   43    5 o   6.0980   1.1444   0.4422   0.1438   0.3421   0.1958   0.5594   0.2118   5.3353   1.6598   6.8607   1.5761 -1.525468 2.288897 
1 1 1    5   43    6 o   9.6909   0.7312   1.0022   0.1413   0.9997   0.1925   1.0050   0.2080   9.7024   0.9921   9.6793   1.0745 0.2309990E-01 1.462422 
1 1 1    5   43    7 o   4.1963   1.1520   0.1536   0.1394   0.0804   0.1840   0.2521   0.2135   3.6563   1.5215   4.7363   1.7301 -1.080060 2.303905 
1 1 1    5   43    8 o   12.510   0.5300   1.6227   0.1325   1.6438   0.1853   1.6006   0.1897   12.601   0.7351   12.418   0.7638 0.1836262 1.060081 
1 1 1    5   43    9 o   3.2231   1.0242  -0.0380   0.1389  -0.1131   0.2138   0.0168   0.1828   3.1078   1.4408   3.3383   1.4559 -0.2304978 2.048313 
1 1 1    5   43   10 o   8.3891   0.7642   0.7604   0.1281   0.7480   0.1842   0.7721   0.1782   8.3063   1.1089   8.4720   1.0518 -0.1657610 1.528344 
1 1 1    5   43   11 o   4.1929   1.1104   0.1852   0.1260   0.1702   0.1809   0.1994   0.1757   4.1070   1.5722   4.2787   1.5686 -0.1716852 2.220859 
1 1 1    5   43   12 o   10.513   0.5869   1.1620   0.1233   1.2020   0.1734   1.1210   0.1754   10.708   0.8096   10.317   0.8500 0.3911972 1.173833 
1 1 1    5   43   13 o   5.7296   1.0647   0.3998   0.1236   0.3885   0.1789   0.4100   0.1710   5.6275   1.5438   5.8316   1.4666 -0.2041197 2.129376 
1 1 1    5   43   14 o   13.682   0.4604   1.9525   0.1248   1.7136   0.1803   2.1723   0.1730   12.834   0.7025   14.530   0.5952 -1.695669 0.9208045 
1 1 1    5   43   15 o   12.579   0.4535   1.6270   0.1135   1.4237   0.1541   1.8687   0.1679   11.714   0.6576   13.444   0.6246 -1.730099 0.9069486 
1 1 1    5   43   16 o   10.516   0.5431   1.1457   0.1132   0.9948   0.1491   1.3513   0.1740   9.7129   0.7674   11.319   0.7687 -1.606457 1.086194 
1 1 1    5   43   17 o   3.3721   0.9669   0.0863   0.1050   0.1521   0.1451   0.0139   0.1522   3.7488   1.4159   2.9954   1.3172 0.7534475 1.933846 
1 1 1    5   43   18 o   5.1452   0.9622   0.3249   0.1007   0.2807   0.1364   0.3778   0.1494   4.7564   1.3634   5.5341   1.3581 -0.7777224 1.924403 
1 1 1    5   43   19 o   13.622   0.3960   1.9212   0.1077   1.9099   0.1475   1.9342   0.1575   13.594   0.5424   13.651   0.5771 -0.5691719E-01 0.7920023 
1 1 1    5   43   20 o   3.7972   0.9659   0.1725   0.0945   0.1401   0.1336   0.2051   0.1338   3.5465   1.3530   4.0478   1.3789 -0.5013201 1.931824 
1 1 1    5   43   21 o   7.5334   0.5917   0.6167   0.0890   0.5719   0.1243   0.6638   0.1275   7.2365   0.8590   7.8302   0.8140 -0.5937018 1.183446 
1 1 1    5   43   22 o   3.0303   0.8818   0.0722   0.0863   0.0626   0.1219   0.0819   0.1221   2.9689   1.2372   3.0917   1.2568 -0.1228466 1.763571 
1 1 1    5   43   23 o   4.2339   0.9120   0.2235   0.0840   0.2304   0.1229   0.2175   0.1152   4.2809   1.3120   4.1868   1.2672 0.9403467E-01 1.824040 
1 1 1    5   43   24 o   2.6836   0.8152   0.0274   0.0789   0.0455   0.1126   0.0100   0.1106   2.7956   1.1783   2.5716   1.1269 0.2240582 1.630408 
1 1 1    5   43   25 o   3.9644   0.8648   0.1921   0.0754   0.1930   0.1075   0.1912   0.1057   3.9708   1.2289   3.9579   1.2170 0.1287031E-01 1.729518 
1 1 1    5   43   26 o   3.1137   0.8718   0.0884   0.0815   0.1219   0.1164   0.0560   0.1142   3.3530   1.2674   2.8744   1.1975 0.4785290 1.743668 
1 1 1    5   43   27 o   4.5751   0.7873   0.2506   0.0739   0.3440   0.1060   0.1622   0.1032   5.4710   1.0067   3.6793   1.2108 1.791698 1.574685 
1 1 1    5   43   28 o   6.6208   0.5250   0.4694   0.0693   0.4491   0.1001   0.4881   0.0961   6.4643   0.7743   6.7773   0.7093 -0.3130345 1.050033 
1 1 1    5   43   29 o   2.5475   0.7757   0.0201   0.0719   0.0021   0.1043   0.0365   0.0992   2.4672   1.0874   2.6278   1.1066 -0.1605959 1.551433 
1 1 1    5   43   30 o   7.1417   0.4531   0.5400   0.0641   0.5787   0.0874   0.4949   0.0944   7.4488   0.5865   6.8346   0.6909 0.6141968 0.9062655 
1 1 1    5   43   31 o   3.0126   0.7584   0.0877   0.0622   0.1534   0.0880   0.0219   0.0880   3.6017   1.1113   2.4235   1.0323 1.178188 1.516835 
1 1 1    5   43   32 f   2.8490   0.7435   0.0786   0.0575   0.0448   0.0805   0.1138   0.0821   2.5200   1.0219   3.1780   1.0802 -0.6579409 1.486997 
1 1 1    5   43   33 o   3.6482   0.7145   0.1551   0.0538   0.1540   0.0737   0.1564   0.0789   3.6421   0.9873   3.6542   1.0330 -0.1216388E-01 1.428923 
1 1 1    5   43   34 o   3.2879   0.6959   0.1244   0.0494   0.1303   0.0687   0.1181   0.0710   3.3641   0.9687   3.2117   0.9995 0.1523607 1.391879 
1 1 1    5   43   35 o   1.8655   0.5989  -0.0296   0.0490  -0.0151   0.0692  -0.0441   0.0693   1.9493   0.8696   1.7817   0.8239 0.1675799 1.197891 
1 1 1    5   43   36 o   2.1009   0.6121  -0.0002   0.0463   0.0649   0.0658  -0.0640   0.0651   2.5875   0.9583   1.6144   0.7618 0.9730479 1.224203 
1 1 1    5   43   37 o   3.2507   0.6092   0.1197   0.0418   0.1599   0.0588   0.0790   0.0593   3.7881   0.8013   2.7134   0.9179 1.074643 1.218413 
1 1 1    5   43   38 o   2.2841   0.6237   0.0347   0.0426  -0.0022   0.0589   0.0751   0.0617   1.8921   0.8259   2.6762   0.9349 -0.7841539 1.247472 
1 1 1    5   43   39 o   3.3547   0.5731   0.1272   0.0383   0.1485   0.0530   0.1041   0.0554   3.6708   0.7485   3.0386   0.8679 0.6322246 1.146100 
1 1 1    5   44    0 o   6.8665   0.8015   0.5256   0.1446   0.5256   0.1446   0.5256   0.1446   6.8665   1.1334   6.8665   1.1334 0.000000 0.000000 
1 1 1    5   44    1 o   3.8893   1.0090   0.1610   0.1050   0.1034   0.1462   0.2224   0.1508   3.4644   1.3888   4.3142   1.4642 -0.8497996 2.018078 
1 1 1    5   44    2 o   6.2400   0.8648   0.4500   0.1055   0.4857   0.1455   0.4104   0.1531   6.6174   1.0995   5.8626   1.3352 0.7547927 1.729673 
1 1 1    5   44    3 o   8.9602   0.5904   0.8548   0.1056   0.8773   0.1467   0.8307   0.1523   9.1008   0.8059   8.8196   0.8632 0.2811737 1.180861 
1 1 1    5   44    4 o   4.2921   0.9931   0.2143   0.1048   0.3143   0.1468   0.1106   0.1495   5.0673   1.4023   3.5169   1.4066 1.550409 1.986159 
1 1 1    5   44    5 o   10.682   0.4892   1.1936   0.1043   1.2784   0.1478   1.1095   0.1472   11.077   0.6673   10.288   0.7156 0.7885303 0.9784393 
1 1 1    5   44    6 o   8.4178   0.6093   0.7581   0.1025   0.7241   0.1419   0.7953   0.1482   8.2193   0.8634   8.6163   0.8599 -0.3969860 1.218604 
1 1 1    5   44    7 o   2.6644   0.8604  -0.0563   0.1039  -0.0068   0.1463  -0.1067   0.1476   2.8519   1.2686   2.4768   1.1628 0.3750532 1.720863 
1 1 1    5   44    8 o   8.6251   0.6456   0.8084   0.1106   0.8203   0.1488   0.7937   0.1653   8.7403   0.8510   8.5099   0.9709 0.2303762 1.291117 
1 1 1    5   44    9 f   7.8966   0.6925   0.6894   0.1088   0.7422   0.1509   0.6323   0.1569   8.2600   0.9134   7.5332   1.0412 0.7267237 1.385065 
1 1 1    5   44   10 o   5.1326   1.0255   0.3282   0.1125   0.4446   0.1690   0.2356   0.1507   5.9348   1.4370   4.3303   1.4636 1.604469 2.051088 
1 1 1    5   44   11 o   11.360   0.4988   1.3357   0.1113   1.2220   0.1425   1.5139   0.1784   10.790   0.6604   11.930   0.7478 -1.140133 0.9976273 
1 1 1    5   44   12 o   9.8762   0.5129   1.0350   0.1010   0.9389   0.1403   1.1386   0.1456   9.3822   0.7478   10.370   0.7021 -0.9880848 1.025792 
1 1 1    5   44   13 o   8.6182   0.5809   0.8101   0.0993   0.8607   0.1352   0.7509   0.1462   8.9649   0.7541   8.2716   0.8839 0.6933270 1.161839 
1 1 1    5   44   14 o   3.1240   0.9114   0.0643   0.0962  -0.0111   0.1345   0.1431   0.1375   2.6765   1.2028   3.5715   1.3695 -0.8949418 1.822726 
1 1 1    5   44   15 o   4.8486   0.8987   0.2916   0.0898   0.2228   0.1247   0.3658   0.1295   4.2069   1.3279   5.4903   1.2115 -1.283390 1.797483 
1 1 1    5   44   16 o   5.2474   0.8617   0.3341   0.0886   0.3108   0.1206   0.3615   0.1307   5.0510   1.2082   5.4437   1.2291 -0.3927298 1.723459 
1 1 1    5   44   17 f   5.6105   0.8059   0.3742   0.0874   0.3866   0.1227   0.3615   0.1244   5.7305   1.1106   5.4905   1.1682 0.2399197 1.611880 
1 1 1    5   44   18 o   5.4788   0.7753   0.3534   0.0831   0.2660   0.1171   0.4420   0.1179   4.6440   1.2379   6.3137   0.9339 -1.669691 1.550610 
1 1 1    5   44   19 o   4.0672   0.8871   0.2031   0.0808   0.1583   0.1138   0.2487   0.1149   3.6457   1.2695   4.4887   1.2395 -0.8429594 1.774292 
1 1 1    5   44   20 o   3.4383   0.8743   0.1340   0.0776   0.1061   0.1101   0.1615   0.1093   3.2035   1.2264   3.6732   1.2464 -0.4697495 1.748610 
1 1 1    5   44   21 o   2.4678   0.7773  -0.0082   0.0777  -0.0156   0.1084  -0.0004   0.1113   2.4135   1.0823   2.5220   1.1160 -0.1085362 1.554624 
1 1 1    5   44   22 o   2.8822   0.8313   0.0646   0.0757   0.0559   0.1064   0.0735   0.1077   2.8168   1.1636   2.9475   1.1874 -0.1306953 1.662524 
1 1 1    5   44   23 f   2.4942   0.7867  -0.0083   0.0797  -0.0194   0.1169   0.0014   0.1089   2.4792   1.1173   2.5092   1.1079 -0.2999568E-01 1.573467 
1 1 1    5   44   24 o   4.1834   0.8202   0.2122   0.0721   0.2523   0.1013   0.1711   0.1026   4.6009   1.1118   3.7659   1.2061 0.8350081 1.640359 
1 1 1    5   44   25 o   2.6826   0.8223   0.0073   0.0831   0.0764   0.1242  -0.0488   0.1119   3.0699   1.2611   2.2954   1.0556 0.7745223 1.644553 
1 1 1    5   44   26 o   3.2202   0.8562   0.1085   0.0741   0.0962   0.0974   0.1253   0.1142   3.0671   1.1595   3.3732   1.2601 -0.3060811 1.712393 
1 1 1    5   44   27 o   3.9770   0.7578   0.1873   0.0619   0.2055   0.0876   0.1690   0.0874   4.1797   1.0485   3.7743   1.0944 0.4053552 1.515629 
1 1 1    5   44   28 o   2.0006   0.6476  -0.0383   0.0584  -0.0493   0.0825  -0.0272   0.0827   1.9421   0.8983   2.0592   0.9332 -0.1170670 1.295291 
1 1 1    5   44   29 o   2.6318   0.7228   0.0549   0.0569   0.0948   0.0793   0.0124   0.0817   2.9726   1.0574   2.2910   0.9859 0.6816399 1.445688 
1 1 1    5   44   30 o   3.1306   0.7309   0.1096   0.0540   0.0836   0.0765   0.1354   0.0763   2.8464   1.0359   3.4148   1.0313 -0.5684397 1.461763 
1 1 1    5   44   31 o   2.3190   0.6802   0.0271   0.0521   0.0108   0.0728   0.0443   0.0746   2.1752   0.9330   2.4628   0.9900 -0.2875628 1.360343 
1 1 1    5   44   32 o   3.3204   0.6715   0.1265   0.0482   0.1603   0.0674   0.0910   0.0690   3.7482   0.9072   2.8926   0.9903 0.8556430 1.342961 
1 1 1    5   44   33 o   2.7129   0.6784   0.0765   0.0461   0.0856   0.0644   0.0670   0.0661   2.8131   0.9568   2.6127   0.9621 0.2003355 1.356840 
1 1 1    5   44   34 o   2.7309   0.6636   0.0792   0.0439   0.0712   0.0610   0.0878   0.0633   2.6270   0.9283   2.8347   0.9485 -0.2077484 1.327222 
1 1 1    5   44   35 o   2.5093   0.6489   0.0603   0.0429   0.0447   0.0603   0.0764   0.0612   2.3286   0.9039   2.6900   0.9314 -0.3613396 1.297892 
1 1 1    5   44   36 o   2.6435   0.7038   0.0647   0.0505   0.0515   0.0675   0.0815   0.0761   2.4638   0.9565   2.8233   1.0327 -0.3594730 1.407651 
1 1 1    5   45    0 o   3.3123   1.1521   0.1876   0.1276   0.1876   0.1276   0.1876   0.1276   3.3123   1.6294   3.3123   1.6294 0.000000 0.000000 
1 1 1    5   45    1 o   12.276   0.3873   1.5641   0.0950   1.5881   0.1322   1.5386   0.1366   12.384   0.5338   12.167   0.5612 0.2167606 0.7745185 
1 1 1    5   45    2 o   3.6399   0.9277   0.1516   0.0884   0.0992   0.1234   0.2069   0.1268   3.2160   1.2805   4.0638   1.3425 -0.8477206 1.855313 
1 1 1    5   45    3 o   6.2320   0.7270   0.4430   0.0876   0.3706   0.1215   0.5214   0.1265   5.5970   1.1252   6.8670   0.9209 -1.269961 1.453968 
1 1 1    5   45    4 o   3.5664   0.9194   0.1439   0.0879   0.1956   0.1225   0.0893   0.1261   3.9708   1.3196   3.1621   1.2804 0.8086326 1.838700 
1 1 1    5   45    5 o   3.1888   0.9079   0.0930   0.0890   0.0778   0.1257   0.1082   0.1260   3.0874   1.2684   3.2903   1.2993 -0.2028401 1.815774 
1 1 1    5   45    6 o   3.2812   0.8787   0.0945   0.0859   0.0010   0.1197   0.1940   0.1235   2.6060   1.1546   3.9564   1.3248 -1.350363 1.757339 
1 1 1    5   45    7 o   3.0572   0.8752   0.0773   0.0845   0.1127   0.1182   0.0402   0.1209   3.2873   1.2676   2.8270   1.2071 0.4602904 1.750446 
1 1 1    5   45    8 o   4.4585   0.8904   0.2468   0.0829   0.2445   0.1166   0.2491   0.1178   4.4394   1.2566   4.4775   1.2619 -0.3811169E-01 1.780853 
1 1 1    5   45    9 o   5.2604   0.7987   0.3283   0.0816   0.2988   0.1132   0.3601   0.1176   4.9877   1.1564   5.5331   1.1020 -0.5453639 1.597359 
1 1 1    5   45   10 o   3.4948   0.8940   0.1378   0.0819   0.0964   0.1158   0.1792   0.1157   3.1583   1.2461   3.8313   1.2823 -0.6729536 1.788021 
1 1 1    5   45   11 o   6.6504   0.6315   0.4950   0.0820   0.4117   0.1215   0.5647   0.1111   6.0468   1.0045   7.2540   0.7655 -1.207226 1.262939 
1 1 1    5   45   12 o   3.1041   0.8731   0.0820   0.0822   0.1339   0.1223   0.0393   0.1110   3.4643   1.3020   2.7439   1.1637 0.7203836 1.746227 
1 1 1    5   45   13 o   8.3100   0.4780   0.7250   0.0792   0.6546   0.1073   0.8092   0.1173   7.8660   0.6819   8.7540   0.6700 -0.8879976 0.9559413 
1 1 1    5   45   14 o   4.2938   0.8728   0.2286   0.0795   0.2529   0.1085   0.2005   0.1167   4.5639   1.1801   4.0236   1.2862 0.5402670 1.745608 
1 1 1    5   45   15 o   7.7778   0.4804   0.6428   0.0743   0.6817   0.1020   0.5988   0.1084   8.0579   0.6327   7.4976   0.7231 0.5602784 0.9608661 
1 1 1    5   45   16 o   2.4372   0.7738  -0.0170   0.0779  -0.0283   0.1036  -0.0024   0.1181   2.3002   1.0434   2.5742   1.1429 -0.2739894 1.547562 
1 1 1    5   45   17 o   4.5048   0.8147   0.2460   0.0746   0.1997   0.1063   0.2909   0.1047   4.0411   1.2164   4.9685   1.0840 -0.9273891 1.629317 
1 1 1    5   45   18 o   4.5297   0.8199   0.2500   0.0768   0.1760   0.1093   0.3223   0.1080   3.8073   1.2464   5.2521   1.0657 -1.444791 1.639858 
1 1 1    5   45   19 o   3.0404   0.8597   0.0824   0.0792   0.0956   0.1135   0.0699   0.1107   3.1401   1.2351   2.9408   1.1962 0.1993439 1.719415 
1 1 1    5   45   20 f   3.4144   0.8122   0.1152   0.0744   0.0114   0.1031   0.2283   0.1075   2.5073   1.0933   4.3216   1.2015 -1.814255 1.624465 
1 1 1    5   45   21 o   2.8911   0.8113   0.0655   0.0727   0.1169   0.1021   0.0127   0.1035   3.2638   1.1958   2.5185   1.0968 0.7452629 1.622651 
1 1 1    5   45   22 o   2.5038   0.7534   0.0141   0.0680  -0.0341   0.0937   0.0678   0.0989   2.1600   0.9833   2.8475   1.1418 -0.6875119 1.506837 
1 1 1    5   45   23 o   2.7139   0.7840   0.0534   0.0674   0.0465   0.0980   0.0595   0.0930   2.6864   1.1137   2.7413   1.1038 -0.5488634E-01 1.568028 
1 1 1    5   45   24 o   4.8660   0.6680   0.2749   0.0625   0.2121   0.0934   0.3257   0.0841   4.2214   1.0969   5.5106   0.7627 -1.289201 1.336014 
1 1 1    5   45   25 o   3.3312   0.7854   0.1279   0.0619   0.1461   0.0850   0.1073   0.0905   3.5253   1.0931   3.1371   1.1281 0.3881793 1.570799 
1 1 1    5   45   26 o   2.3024   0.7052  -0.0037   0.0616  -0.0491   0.0842   0.0487   0.0904   1.9662   0.9087   2.6386   1.0787 -0.6724389 1.410462 
1 1 1    5   45   27 o   2.4911   0.7131   0.0390   0.0565   0.0070   0.0792   0.0719   0.0805   2.2263   0.9646   2.7559   1.0504 -0.5296466 1.426108 
1 1 1    5   45   28 o   2.6826   0.7215   0.0674   0.0536   0.0674   0.0757   0.0675   0.0759   2.6813   1.0198   2.6839   1.0208 -0.2644539E-02 1.442905 
1 1 1    5   45   29 o   2.0295   0.6257  -0.0235   0.0517   0.0427   0.0726  -0.0917   0.0737   2.4304   0.9769   1.6286   0.7820 0.8017968 1.251350 
1 1 1    5   45   30 o   4.1916   0.5691   0.1973   0.0461   0.2482   0.0642   0.1430   0.0662   4.8517   0.6615   3.5315   0.9262 1.320113 1.138226 
1 1 1    5   45   31 o   2.7641   0.6451   0.0811   0.0430   0.1118   0.0605   0.0499   0.0611   3.1384   0.9108   2.3898   0.9138 0.7486398 1.290231 
1 1 1    5   45   32 o   1.8218   0.5729  -0.0139   0.0421  -0.0265   0.0587  -0.0005   0.0604   1.7174   0.7808   1.9262   0.8385 -0.2087967 1.145783 
1 1 1    5   46    0 o   3.0944   1.0659   0.1599   0.1088   0.1599   0.1088   0.1599   0.1088   3.0944   1.5074   3.0944   1.5074 0.000000 0.000000 
1 1 1    5   46    1 o   7.4899   0.4933   0.5963   0.0735   0.5306   0.1038   0.6627   0.1042   7.0499   0.7359   7.9298   0.6572 -0.8799253 0.9866245 
1 1 1    5   46    2 o   4.0380   0.8356   0.1967   0.0729   0.1546   0.1016   0.2415   0.1048   3.6068   1.2015   4.4692   1.1615 -0.8624408 1.671165 
1 1 1    5   46    3 o   4.2548   0.8369   0.2199   0.0738   0.2102   0.1021   0.2306   0.1067   4.1610   1.1752   4.3486   1.1918 -0.1876082 1.673758 
1 1 1    5   46    4 o   3.0273   0.8205   0.0774   0.0739   0.0093   0.1031   0.1492   0.1058   2.4964   1.0910   3.5583   1.2258 -1.061924 1.641026 
1 1 1    5   46    5 o   9.2832   0.3794   0.8928   0.0704   0.8907   0.1011   0.8947   0.0981   9.2673   0.5455   9.2991   0.5274 -0.3176022E-01 0.7587569 
1 1 1    5   46    6 o   7.3094   0.5507   0.5917   0.0775   0.4768   0.1181   0.6787   0.1028   6.5831   0.8968   8.0358   0.6394 -1.452689 1.101378 
1 1 1    5   46    7 o   3.4611   0.8141   0.1283   0.0715   0.0487   0.0987   0.2160   0.1036   2.7077   1.1199   4.2145   1.1818 -1.506850 1.628128 
1 1 1    5   46    8 o   2.3855   0.7337  -0.0264   0.0715   0.0723   0.1004  -0.1280   0.1019   2.8915   1.1538   1.8795   0.9066 1.011985 1.467384 
1 1 1    5   46    9 o   2.4133   0.7553  -0.0081   0.0722  -0.0354   0.0975   0.0250   0.1076   2.1977   1.0010   2.6289   1.1313 -0.4311850 1.510569 
1 1 1    5   46   10 o   3.8176   0.8108   0.1715   0.0680   0.1292   0.0926   0.2210   0.1001   3.3532   1.1470   4.2819   1.1462 -0.9286847 1.621505 
1 1 1    5   46   11 o   4.3241   0.7655   0.2210   0.0676   0.1580   0.0937   0.2892   0.0975   3.6428   1.1513   5.0054   1.0093 -1.362587 1.531053 
1 1 1    5   46   12 o   2.7206   0.8197   0.0293   0.0807  -0.0278   0.1213   0.0747   0.1081   2.4828   1.1271   2.9584   1.1905 -0.4756227 1.639404 
1 1 1    5   46   13 o   2.1295   0.6953  -0.0583   0.0700  -0.0996   0.0979  -0.0152   0.1001   1.9295   0.9204   2.3294   1.0424 -0.3999072 1.390639 
1 1 1    5   46   14 o   2.4334   0.7578  -0.0010   0.0721  -0.0259   0.1022   0.0239   0.1019   2.2961   1.0391   2.5706   1.1033 -0.2745547 1.515590 
1 1 1    5   46   15 o   3.1791   0.8687   0.0871   0.0778   0.0418   0.0982   0.1632   0.1274   2.6551   1.1087   3.7032   1.3377 -1.048131 1.737458 
1 1 1    5   46   16 o   3.9844   0.8135   0.1899   0.0693   0.1521   0.0961   0.2309   0.0999   3.5823   1.1688   4.3864   1.1318 -0.8040247 1.627006 
1 1 1    5   46   17 o   2.6634   0.7877   0.0406   0.0708   0.0615   0.0951   0.0145   0.1062   2.7723   1.1163   2.5544   1.1118 0.2179048 1.575468 
1 1 1    5   46   18 o   2.7601   0.8024   0.0525   0.0717   0.0752   0.0999   0.0284   0.1031   2.9105   1.1545   2.6096   1.1146 0.3009174 1.604734 
1 1 1    5   46   19 o   2.5277   0.7516   0.0280   0.0653  -0.0022   0.0907   0.0603   0.0940   2.3008   1.0141   2.7546   1.1095 -0.4538848 1.503121 
1 1 1    5   46   20 o   4.8528   0.6306   0.2655   0.0592   0.3023   0.0815   0.2245   0.0861   5.3061   0.7679   4.3995   1.0005 0.9066243 1.261248 
1 1 1    5   46   21 o   2.6349   0.7202   0.0529   0.0567   0.1017   0.0810   0.0062   0.0793   3.0481   1.0705   2.2218   0.9639 0.8263826 1.440479 
1 1 1    5   46   22 o   5.8646   0.4388   0.3595   0.0514   0.3741   0.0757   0.3471   0.0699   5.9686   0.6345   5.7605   0.6064 0.2081542 0.8776590 
1 1 1    5   46   23 f   3.1590   0.7367   0.1100   0.0542   0.1401   0.0819   0.0866   0.0723   3.4618   1.0728   2.8563   1.0100 0.6054850 1.473410 
1 1 1    5   46   24 o   5.4357   0.4231   0.3079   0.0457   0.3155   0.0687   0.3019   0.0613   5.4843   0.6259   5.3871   0.5693 0.9724665E-01 0.8461049 
1 1 1    5   46   25 o   2.5950   0.6910   0.0622   0.0488   0.0502   0.0663   0.0764   0.0722   2.4402   0.9478   2.7498   1.0058 -0.3096607 1.381945 
1 1 1    5   46   26 o   2.4618   0.6566   0.0511   0.0470   0.0857   0.0618   0.0036   0.0724   2.8047   0.9370   2.1190   0.9200 0.6856980 1.313114 
1 1 1    5   46   27 o   2.3015   0.6362   0.0423   0.0424   0.0437   0.0597   0.0409   0.0602   2.3130   0.8993   2.2900   0.9001 0.2304411E-01 1.272387 
1 1 1    5   46   28 o   2.0121   0.5909   0.0089   0.0416  -0.0316   0.0603   0.0457   0.0575   1.7123   0.7823   2.3118   0.8859 -0.5995009 1.181864 
1 1 1    5   47    0 o   2.2938   0.9442   0.0805   0.0992   0.0805   0.0992   0.0805   0.0992   2.2938   1.3353   2.2938   1.3353 0.000000 0.000000 
1 1 1    5   47    1 o   1.9906   0.6682  -0.0960   0.0720  -0.0906   0.1018  -0.1014   0.1019   2.0100   0.9499   1.9712   0.9399 0.3880501E-01 1.336351 
1 1 1    5   47    2 o   3.0692   0.7989   0.0892   0.0687   0.0248   0.0967   0.1549   0.0976   2.5277   1.0795   3.6107   1.1779 -1.083041 1.597707 
1 1 1    5   47    3 o   2.6269   0.7343   0.0048   0.0687   0.1365   0.0971  -0.1270   0.0972   3.4302   1.1750   1.8235   0.8809 1.606679 1.468544 
1 1 1    5   47    4 o   2.7890   0.7921   0.0616   0.0684   0.0847   0.0947   0.0364   0.0988   2.9539   1.1355   2.6240   1.1048 0.3298843 1.584246 
1 1 1    5   47    5 o   2.7838   0.7580   0.0476   0.0658   0.1376   0.0957  -0.0331   0.0906   3.4397   1.1666   2.1278   0.9682 1.311869 1.515999 
1 1 1    5   47    6 f   2.9734   0.7829   0.0896   0.0629   0.0683   0.0892   0.1107   0.0888   2.7834   1.0948   3.1635   1.1194 -0.3800838 1.565788 
1 1 1    5   47    7 o   4.6380   0.6844   0.2467   0.0614   0.2592   0.0877   0.2346   0.0861   4.7658   0.9534   4.5101   0.9820 0.2556815 1.368734 
1 1 1    5   47    8 o   4.8402   0.6372   0.2625   0.0602   0.2881   0.0843   0.2358   0.0860   5.1572   0.8168   4.5232   0.9782 0.6339993 1.274432 
1 1 1    5   47    9 o   3.6728   0.7642   0.1592   0.0600   0.1752   0.0852   0.1434   0.0847   3.8498   1.0690   3.4957   1.0923 0.3540671 1.528395 
1 1 1    5   47   10 o   2.5060   0.7467   0.0206   0.0655  -0.0235   0.0900   0.0702   0.0954   2.1698   0.9789   2.8421   1.1278 -0.6723135 1.493416 
1 1 1    5   47   11 f   2.1206   0.6841  -0.0375   0.0649  -0.0380   0.0925  -0.0371   0.0912   2.1265   0.9704   2.1147   0.9646 0.1174688E-01 1.368251 
1 1 1    5   47   12 o   2.5509   0.7212   0.0204   0.0628  -0.0685   0.0884   0.1113   0.0894   1.9304   0.9050   3.1713   1.1231 -1.240852 1.442389 
1 1 1    5   47   13 o   5.7023   0.5218   0.3391   0.0588   0.4139   0.0915   0.2864   0.0767   6.2271   0.7347   5.1776   0.7410 1.049505 1.043535 
1 1 1    5   47   14 o   2.6433   0.6927   0.0388   0.0572  -0.0556   0.0807   0.1345   0.0812   1.8867   0.8787   3.4000   1.0712 -1.513261 1.385468 
1 1 1    5   47   15 o   2.6228   0.7214   0.0579   0.0550   0.0816   0.0781   0.0345   0.0775   2.8350   1.0455   2.4105   0.9942 0.4244413 1.442764 
1 1 1    5   47   16 o   3.4122   0.7181   0.1306   0.0536   0.0933   0.0718   0.1776   0.0806   2.9280   1.0094   3.8963   1.0215 -0.9682822 1.436100 
1 1 1    5   47   17 o   3.4674   0.6745   0.1384   0.0495   0.1754   0.0698   0.1010   0.0702   3.9243   0.9064   3.0104   0.9991 0.9139011 1.348941 
1 1 1    5   47   18 o   5.4018   0.4175   0.3050   0.0450   0.3272   0.0634   0.2825   0.0638   5.6089   0.5656   5.1947   0.6142 0.4142175 0.8349594 
1 1 1    5   47   19 o   2.8097   0.6867   0.0830   0.0479   0.0580   0.0676   0.1081   0.0678   2.5293   0.9630   3.0900   0.9793 -0.5606506 1.373453 
1 1 1    5   47   20 f   4.8629   0.4385   0.2481   0.0426   0.2337   0.0605   0.2623   0.0600   4.7149   0.6412   5.0108   0.5985 -0.2958603 0.8770916 
1 1 1    5   47   21 o   2.4778   0.6654   0.0521   0.0463   0.0780   0.0676   0.0294   0.0635   2.7401   0.9762   2.2155   0.9045 0.5246029 1.330816 
1 1 1    5   47   22 o   2.4709   0.6602   0.0539   0.0454   0.0341   0.0642   0.0738   0.0643   2.2662   0.9152   2.6756   0.9518 -0.4094300 1.320396 
1 1 1    5   47   23 o   1.7811   0.5800  -0.0412   0.0482  -0.0622   0.0709  -0.0232   0.0658   1.7133   0.8047   1.8489   0.8355 -0.1355506 1.159940 
1 1 1    5   48    0 o   1.7809   0.7711   0.0369   0.0726   0.0369   0.0726   0.0369   0.0726   1.7809   1.0905   1.7809   1.0905 0.000000 0.000000 
1 1 1    5   48    1 o   2.7855   0.7078   0.0804   0.0504   0.0808   0.0719   0.0799   0.0706   2.7935   1.0053   2.7775   0.9968 0.1602077E-01 1.415684 
1 1 1    5   48    2 o   2.0477   0.6382  -0.0091   0.0515  -0.0303   0.0728   0.0122   0.0728   1.9096   0.8686   2.1858   0.9353 -0.2762029 1.276449 
1 1 1    5   48    3 o   4.5837   0.5144   0.2240   0.0472   0.2268   0.0666   0.2211   0.0667   4.6149   0.7220   4.5526   0.7328 0.6229448E-01 1.028777 
1 1 1    5   48    4 o   2.0900   0.6422  -0.0052   0.0512  -0.0390   0.0713   0.0308   0.0736   1.8393   0.8446   2.3408   0.9676 -0.5015115 1.284412 
1 1 1    5   48    5 o   3.3221   0.7168   0.1275   0.0524   0.1455   0.0730   0.1083   0.0754   3.5408   0.9917   3.1034   1.0351 0.4373846 1.433547 
1 1 1    5   48    6 o   3.5376   0.6890   0.1443   0.0508   0.1192   0.0710   0.1707   0.0727   3.2254   0.9991   3.8498   0.9490 -0.6243522 1.377957 
1 1 1    5   48    7 o   2.6670   0.6934   0.0601   0.0516   0.0118   0.0709   0.1146   0.0753   2.1594   0.9234   3.1747   1.0346 -1.015372 1.386762 
1 1 1    5   48    8 o   2.7837   0.7138   0.0795   0.0513   0.0818   0.0719   0.0771   0.0733   2.8042   1.0059   2.7631   1.0130 0.4103327E-01 1.427606 
1 1 1    5   48    9 o   3.2358   0.6694   0.1191   0.0482   0.0763   0.0690   0.1597   0.0672   2.7306   0.9849   3.7410   0.9067 -1.010389 1.338714 
1 1 1    5   48   10 o   3.2930   0.6514   0.1221   0.0459   0.0846   0.0635   0.1631   0.0665   2.7976   0.9502   3.7883   0.8912 -0.9907451 1.302745 
1 1 1    5   48   11 o   2.6344   0.6858   0.0682   0.0475   0.0723   0.0693   0.0645   0.0652   2.6896   0.9854   2.5792   0.9542 0.1103356 1.371649 
1 1 1    5   48   12 o   2.6217   0.6565   0.0696   0.0438   0.0501   0.0621   0.0887   0.0617   2.4012   0.9208   2.8421   0.9361 -0.4408712 1.313049 
1 1 1    5   48   13 o   2.0744   0.6186   0.0145   0.0440   0.0052   0.0617   0.0241   0.0628   1.9880   0.8559   2.1608   0.8933 -0.1728296 1.237185 
1 1 1    5   48   14 o   2.2697   0.6481   0.0286   0.0469  -0.0031   0.0660   0.0609   0.0666   1.9871   0.8705   2.5522   0.9603 -0.5651424 1.296195 
1 1 1    5   48   15 o   2.9172   0.6340   0.0943   0.0411   0.0744   0.0573   0.1152   0.0589   2.6480   0.9026   3.1864   0.8905 -0.5384109 1.267929 
1 1 1    5   48   16 o   2.8944   0.6084   0.0933   0.0389   0.1191   0.0543   0.0662   0.0558   3.2522   0.8315   2.5365   0.8883 0.7156575 1.216760 
1 1 1    5   48   17 o   4.9731   0.7471   0.2910   0.0714   0.2760   0.1094   0.3021   0.0942   4.7894   1.1544   5.1567   0.9488 -0.3672829 1.494225 
1 1 1    5   49    0 o   2.0778   0.7832   0.0685   0.0618   0.0685   0.0618   0.0685   0.0618   2.0778   1.1076   2.0778   1.1076 0.000000 0.000000 
1 1 1    5   49    1 o   1.8755   0.6002  -0.0266   0.0486  -0.0356   0.0677  -0.0170   0.0699   1.8040   0.8260   1.9470   0.8710 -0.1430217 1.200430 
1 1 1    5   49    2 o   2.3061   0.6451   0.0360   0.0455   0.0647   0.0639   0.0066   0.0647   2.5723   0.9458   2.0400   0.8775 0.5323081 1.290187 
1 1 1    5   49    3 o   2.2603   0.6373   0.0213   0.0475   0.0757   0.0668  -0.0345   0.0676   2.7117   0.9700   1.8088   0.8270 0.9029247 1.274683 
1 1 1    5   49    4 o   1.9801   0.6061   0.0006   0.0448  -0.0203   0.0653   0.0191   0.0615   1.8586   0.8363   2.1016   0.8776 -0.2429371 1.212250 
1 1 1    6    1    0 o  179.268   1.1082  321.446   5.6183  321.446   5.6183  321.446   5.6183  179.268   1.5673  179.268   1.5673 0.000000 0.000000 
1 1 1    6    1    1 o  408.343   2.3133  1667.86   18.872  1661.47   27.300  1673.70   26.118  407.594   3.3489  409.092   3.1922 -1.498596 4.626599 
1 1 1    6    1    2 o  341.818   1.7583  1166.06   11.998  1131.09   16.393  1206.42   17.609  336.309   2.4371  347.327   2.5350 -11.01755 3.516514 
1 1 1    6    1    3 o  398.162   2.0083  1585.22   15.991  1572.59   22.417  1598.32   22.817  396.546   2.8266  399.777   2.8537 -3.230713 4.016577 
1 1 1    6    1    4 o  803.946   3.9214  6464.81   63.052  6461.81   89.115  6467.83   89.223  803.759   5.5436  804.134   5.5478 -0.3743896 7.842834 
1 1 1    6    1    5 o  1204.82   5.8462 14523.35  140.872 14504.90  199.009 14541.88  199.438  1204.05   8.2641  1205.59   8.2714 -1.533447 11.69240 
1 1 1    6    1    6 f  814.195   3.9707  6630.66   64.659  6638.92   91.562  6622.45   91.322  814.700   5.6193  813.689   5.6116 1.010803 7.941486 
1 1 1    6    1    7 o  740.724   3.6174  5486.99   53.583  5533.56   76.534  5442.21   75.044  743.806   5.1447  737.643   5.0867 6.163330 7.234854 
1 1 1    6    1    8 o  959.274   4.6638  9205.08   89.478  9209.23  126.624  9200.94  126.457  959.490   6.5985  959.058   6.5928 0.4313354 9.327666 
1 1 1    6    1    9 o  800.099   3.9029  6402.37   62.446  6355.02   87.545  6451.41   89.101  797.089   5.4916  803.109   5.5472 -6.020142 7.805703 
1 1 1    6    1   10 f  1006.09   4.8880 10122.53   98.321 10261.81  141.286  9991.74  136.910  1012.79   6.9751  999.385   6.8497 13.40881 9.775995 
1 1 1    6    1   11 o  318.126   1.6438  1011.17   10.450  1034.18   15.146  990.260   14.438  321.577   2.3549  314.676   2.2941 6.901245 3.287610 
1 1 1    6    1   12 o  286.573   1.5402  820.054   8.8050  804.987   11.981  837.745   12.983  283.716   2.1115  289.430   2.2429 -5.714142 3.080444 
1 1 1    6    1   13 o  462.870   2.3025  2141.83   21.306  2175.75   30.667  2110.17   29.623  466.411   3.2875  459.329   3.2246 7.081940 4.604979 
1 1 1    6    1   14 o  545.397   2.6887  2974.71   29.322  3008.58   41.995  2942.49   40.959  548.424   3.8287  542.370   3.7759 6.054810 5.377398 
1 1 1    6    1   15 o  411.494   2.0643  1693.64   16.989  1692.86   24.023  1694.41   24.028  411.400   2.9196  411.588   2.9190 -0.1884155 4.128514 
1 1 1    6    1   16 o  272.543   1.5685  741.273   8.4302  733.310   11.010  752.558   13.106  270.781   2.0330  274.306   2.3890 -3.524597 3.136941 
1 1 1    6    1   17 o  403.904   2.1815  1632.10   17.606  1625.73   25.424  1637.98   24.406  403.144   3.1532  404.665   3.0156 -1.520508 4.363067 
1 1 1    6    1   18 o  340.733   1.7881  1161.02   12.169  1157.64   16.763  1164.78   17.693  340.211   2.4636  341.254   2.5924 -1.043671 3.576291 
1 1 1    6    1   19 o  410.584   2.4656  1686.46   20.215  1684.86   29.410  1687.89   27.833  410.396   3.5831  410.772   3.3879 -0.3762207 4.931167 
1 1 1    6    1   20 o  526.469   3.2178  2774.52   33.647  2762.12   50.590  2784.36   45.057  525.396   4.8145  527.542   4.2704 -2.146057 6.435520 
1 1 1    6    1   21 o  235.426   1.5273  553.714   7.1831  542.576   9.8835  566.184   10.458  232.920   2.1216  237.932   2.1976 -5.012405 3.054644 
1 1 1    6    1   22 o   91.410   1.6126   83.501   2.9342   84.242   4.3758   82.894   3.9552   91.778   2.3839   91.042   2.1722 0.7363358 3.225119 
1 1 1    6    1   23 o  532.831   3.4810  2840.41   36.729  2840.03   56.018  2840.69   48.645  532.784   5.2571  532.879   4.5644 -0.9539795E-01 6.962082 
1 1 1    6    1   24 o  465.984   3.1552  2172.58   29.317  2177.91   39.967  2166.37   43.134  466.609   4.2827  465.358   4.6345 1.250122 6.310352 
1 1 1    6    1   25 o  650.521   3.9021  4233.80   50.768  4246.15   72.002  4221.58   71.592  651.464   5.5262  649.578   5.5106 1.886475 7.804233 
1 1 1    6    1   26 o  413.093   2.8129  1707.73   23.197  1692.63   33.764  1721.23   31.926  411.359   4.1040  414.826   3.8481 -3.467499 5.625837 
1 1 1    6    1   27 o  211.747   1.9227  448.461   7.9963  448.603   10.373  448.254   12.553  211.791   2.4489  211.704   2.9648 0.8760071E-01 3.845383 
1 1 1    6    1   28 o  567.594   3.5337  3222.76   40.015  3216.57   54.668  3229.91   58.729  567.017   4.8206  568.172   5.1683 -1.154846 7.067492 
1 1 1    6    1   29 o  391.119   2.9113  1529.40   22.659  1539.52   33.835  1521.18   30.511  392.283   4.3126  389.954   3.9121 2.328949 5.822591 
1 1 1    6    1   30 o  385.067   2.4918  1485.17   18.832  1493.38   24.425  1473.13   29.572  386.393   3.1607  383.740   3.8532 2.652924 4.983664 
1 1 1    6    1   31 o  280.424   1.8251  785.965   10.225  775.084   14.100  798.035   14.850  278.379   2.5325  282.469   2.6286 -4.089508 3.650104 
1 1 1    6    1   32 o  325.018   2.2729  1054.06   14.698  1081.40   22.059  1032.23   19.710  328.794   3.3545  321.241   3.0679 7.553558 4.545829 
1 1 1    6    1   33 o  351.502   2.0703  1235.54   14.550  1223.66   20.287  1248.12   20.879  349.763   2.9000  353.240   2.9553 -3.477051 4.140568 
1 1 1    6    1   34 o   64.573   1.9588   41.439   2.5151   35.609   3.4220   48.289   3.7092   59.665   2.8676   69.481   2.6692 -9.816303 3.917687 
1 1 1    6    1   35 o  183.229   1.2777  335.800   4.6818  331.558   6.6311  340.016   6.6112  182.074   1.8210  184.383   1.7928 -2.308075 2.555407 
1 1 1    6    1   36 o  462.301   2.5789  2135.03   23.752  2099.49   32.080  2178.16   35.336  458.062   3.5017  466.540   3.7870 -8.478119 5.157862 
1 1 1    6    1   37 o  386.401   2.2354  1495.84   17.240  1460.88   25.030  1527.40   23.779  382.091   3.2754  390.711   3.0431 -8.619507 4.470866 
1 1 1    6    1   38 o  153.455   1.1292  235.592   3.4641  244.058   4.9037  227.158   4.8942  156.208   1.5696  150.702   1.6238 5.506439 2.258394 
1 1 1    6    1   39 o   45.161   1.6630   20.774   1.4615   22.268   1.9028   18.625   2.2822   47.179   2.0165   43.142   2.6450 4.037273 3.326025 
1 1 1    6    1   40 o   80.573   1.0461   64.704   1.6671   63.434   2.1904   66.454   2.5703   79.637   1.3752   81.508   1.5767 -1.870674 2.092203 
1 1 1    6    1   41 o  121.470   1.0099  147.515   2.4488  146.382   3.3570  148.803   3.5802  120.973   1.3875  121.967   1.4677 -0.9946518 2.019706 
1 1 1    6    1   42 o  288.608   1.6029  833.604   9.2519  831.321   13.017  835.934   13.152  288.209   2.2583  289.006   2.2754 -0.7968140 3.205850 
1 1 1    6    1   43 o  162.637   1.1324  264.476   3.6722  266.658   5.4174  262.621   4.9949  163.255   1.6592  162.020   1.5414 1.234848 2.264706 
1 1 1    6    1   44 o  273.479   1.5569  748.500   8.5135  725.247   11.928  772.645   12.155  269.149   2.2160  277.809   2.1876 -8.659882 3.113837 
1 1 1    6    1   45 o  170.959   1.0222  292.333   3.4941  296.954   5.0108  287.959   4.8749  172.273   1.4543  169.645   1.4368 2.628098 2.044357 
1 1 1    6    1   46 o   48.187   1.0321   24.041   0.8954   21.349   1.6321   25.200   1.0710   46.183   1.7670   50.191   1.0669 -4.007763 2.064131 
1 1 1    6    1   47 o   65.124   0.7112   42.436   0.9165   42.360   1.4010   42.493   1.2117   65.071   1.0765   65.176   0.9296 -0.1054153 1.422300 
1 1 1    6    1   48 o  161.969   1.0151  263.057   3.2742  256.848   4.8279  268.345   4.4554  160.188   1.5069  163.749   1.3604 -3.560303 2.030190 
1 1 1    6    1   49 o   74.121   0.6956   54.790   1.0275   56.947   1.5295   53.016   1.3872   75.445   1.0137   72.796   0.9528 2.649055 1.391165 
1 1 1    6    1   50 o   41.825   0.8318   17.362   0.6664   18.002   1.1262   17.018   0.8266   42.408   1.3278   41.242   1.0021 1.166626 1.663527 
1 1 1    6    1   51 o   35.903   0.8684   12.536   0.5884   13.996   1.0427   11.854   0.7128   37.388   1.3944   34.419   1.0354 2.969547 1.736802 
1 1 1    6    1   52 o   87.662   0.7171   76.940   1.2558   72.521   1.7706   81.413   1.7815   85.126   1.0400   90.198   0.9876 -5.071503 1.434170 
1 1 1    6    1   53 o   61.885   0.6242   38.172   0.7553   39.029   1.2087   37.622   0.9674   62.449   0.9677   61.321   0.7888 1.127735 1.248492 
1 1 1    6    1   54 o   51.080   0.6305   26.102   0.6237   26.153   1.0189   26.071   0.7887   51.115   0.9967   51.045   0.7726 0.7056427E-01 1.261069 
1 1 1    6    1   55 o   35.009   0.6865   12.376   0.4577   11.914   0.7689   12.630   0.5696   34.493   1.1146   35.525   0.8017 -1.032612 1.372989 
1 1 1    6    1   56 o   25.293   1.0295   6.4112   0.5206   6.2733   0.7241   6.5588   0.7489   25.012   1.4475   25.574   1.4642 -0.5619755 2.058926 
1 1 1    6    1   57 o   10.719   1.9032   1.2032   0.4091   1.0285   0.5682   1.3912   0.5894   9.9324   2.7618   11.505   2.6195 -1.572502 3.806431 
1 1 1    6    1   58 o   85.453   0.6024   73.128   1.0291   70.319   1.4497   75.982   1.4611   83.797   0.8650   87.110   0.8386 -3.312508 1.204792 
1 1 1    6    1   59 o   16.205   1.4075   2.6624   0.4187   2.6235   0.7586   2.6794   0.5022   16.088   2.3576   16.322   1.5384 -0.2333717 2.815085 
1 1 1    6    1   60 f   38.572   0.6173   15.123   0.4487   14.265   0.7661   15.571   0.5536   37.712   1.0157   39.432   0.7020 -1.719627 1.234677 
1 1 1    6    1   61 o   27.296   0.6622   7.4407   0.3490   7.5995   0.5769   7.3491   0.4383   27.514   1.0484   27.078   0.8093 0.4357967 1.324394 
1 1 1    6    1   62 o   37.216   0.5434   13.849   0.4032   14.395   0.5980   13.393   0.5460   37.884   0.7893   36.548   0.7470 1.336525 1.086767 
1 1 1    6    1   63 o   13.943   1.1182   2.0862   0.2835   1.6746   0.4910   2.2921   0.3473   12.804   1.9172   15.082   1.1513 -2.277385 2.236301 
1 1 1    6    1   64 o   19.407   0.7413   3.8282   0.2708   3.7048   0.4663   3.8910   0.3326   19.142   1.2180   19.673   0.8454 -0.5310535 1.482637 
1 1 1    6    1   65 o   22.966   0.5795   5.4298   0.2451   4.9810   0.4332   5.6410   0.2972   22.223   0.9748   23.709   0.6268 -1.486126 1.158905 
1 1 1    6    1   66 o   13.419   0.8178   1.8512   0.2090   1.7539   0.3489   1.9056   0.2611   13.107   1.3310   13.731   0.9508 -0.6243868 1.635682 
1 1 1    6    1   67 o   14.356   0.6565   1.9596   0.1783   2.4834   0.3207   1.7253   0.2145   15.640   1.0251   13.071   0.8205 2.568937 1.313066 
1 1 1    6    1   68 o   14.913   0.5833   2.2301   0.1632   2.3128   0.2876   2.1908   0.1983   15.084   0.9533   14.741   0.6725 0.3433723 1.166615 
1 1 1    6    1   69 o   13.925   0.5491   1.9660   0.1422   1.9634   0.2523   1.9673   0.1722   13.883   0.9087   13.966   0.6166 -0.8276176E-01 1.098115 
1 1 1    6    1   70 o   12.233   0.6281   1.6790   0.1335   1.2081   0.2396   1.8911   0.1607   10.788   1.1103   13.679   0.5875 -2.891113 1.256196 
1 1 1    6    1   71 o   4.5036   1.1405   0.1841   0.1232   0.2781   0.2205   0.1415   0.1485   5.0907   1.7677   3.9164   1.4415 1.174212 2.280921 
1 1 1    6    1   72 o   3.9181   1.0638   0.1203   0.1106   0.1969   0.1961   0.0845   0.1340   4.4443   1.6529   3.3919   1.3395 1.052428 2.127511 
1 1 1    6    1   73 o   3.8329   0.9786   0.1512   0.0952   0.0969   0.1686   0.1767   0.1154   3.6621   1.4817   4.0037   1.2788 -0.3415864 1.957209 
1 1 1    6    1   74 o   3.2786   0.9329   0.0737   0.0869   0.1146   0.1597   0.0566   0.1035   3.6612   1.4572   2.8960   1.1653 0.7651656 1.865873 
1 1 1    6    1   75 o   7.6949   0.5738   0.6768   0.0735   0.5389   0.1436   0.7258   0.0855   6.9793   1.0289   8.4106   0.5084 -1.431353 1.147643 
1 1 1    6    1   76 o   3.4430   0.9103   0.1041   0.0760   0.2190   0.1513   0.0654   0.0879   4.1354   1.4618   2.7506   1.0853 1.384778 1.820600 
1 1 1    6    1   77 o   4.3190   0.7633   0.2412   0.0664   0.1413   0.1255   0.2801   0.0783   3.5296   1.3205   5.1085   0.7662 -1.578851 1.526690 
1 1 1    6    1   78 o   4.7561   0.6969   0.2532   0.0604   0.2690   0.1104   0.2465   0.0721   4.7131   1.1739   4.7991   0.7514 -0.8601189E-01 1.393795 
1 1 1    6    1   79 o   2.0059   0.6567  -0.0453   0.0598  -0.0680   0.1031  -0.0338   0.0733   2.1146   0.9881   1.8973   0.8653 0.2172831 1.313410 
1 1 1    6    1   80 o   3.0494   0.6147   0.1115   0.0476  -0.0094   0.0833   0.1701   0.0580   2.1704   0.9622   3.9284   0.7654 -1.758055 1.229472 
1 1 1    6    1   81 f   2.0386   0.6480  -0.0315   0.0573  -0.0851   0.0840   0.0152   0.0785   1.8027   0.8571   2.2746   0.9721 -0.4718930 1.296010 
1 1 1    6    1   82 o   2.0504   0.6520  -0.0184   0.0539  -0.0180   0.0902  -0.0185   0.0672   2.2021   0.9874   1.8987   0.8517 0.3034331 1.303971 
1 1 1    6    2    0 o  1250.78   6.0734 15651.17  214.839 15651.17  214.839 15651.17  214.839  1250.78   8.5891  1250.78   8.5891 0.000000 0.000000 
1 1 1    6    2    1 f  640.044   3.1451  4096.37   40.252  4137.50   57.574  4057.04   56.299  643.186   4.4757  636.902   4.4197 6.283630 6.290129 
1 1 1    6    2    2 f  246.335   1.4718  607.030   7.2446  611.823   10.054  601.854   10.449  247.347   2.0323  245.323   2.1296 2.023849 2.943681 
1 1 1    6    2    3 o  436.712   2.1956  1903.71   19.144  1966.24   28.062  1849.27   26.184  443.407   3.1643  430.016   3.0445 13.39059 4.391123 
1 1 1    6    2    4 o  471.189   2.3532  2218.92   22.163  2260.41   32.003  2180.69   30.721  475.418   3.3658  466.960   3.2895 8.457977 4.706306 
1 1 1    6    2    5 o  780.491   3.8153  6092.72   59.553  6120.00   84.675  6066.02   83.774  782.219   5.4125  778.763   5.3787 3.455750 7.630510 
1 1 1    6    2    6 o  712.056   3.4879  5070.86   49.669  5044.65   69.800  5097.74   70.694  710.193   4.9141  713.919   4.9511 -3.726257 6.975848 
1 1 1    6    2    7 o  1022.36   4.9690 10455.71  101.598 10413.45  142.974 10498.83  144.400  1020.27   7.0067  1024.44   7.0477 -4.171753 9.938011 
1 1 1    6    2    8 o  1094.71   5.3181 11987.86  116.422 12085.30  166.233 11894.06  163.101  1099.08   7.5624  1090.35   7.4793 8.725342 10.63624 
1 1 1    6    2    9 o  674.411   3.3072  4549.07   44.607  4533.18   62.841  4565.20   63.330  673.224   4.6672  675.597   4.6869 -2.372437 6.614362 
1 1 1    6    2   10 f   53.849   2.1108   28.886   2.2682   27.330   3.0842   30.719   3.3474   52.275   2.9500   55.422   3.0200 -3.146400 4.221667 
1 1 1    6    2   11 o  340.816   1.7540  1159.92   11.941  1194.30   17.418  1129.43   16.401  345.573   2.5202  336.059   2.4403 9.514191 3.508009 
1 1 1    6    2   12 o  149.929   1.1743  224.798   3.5211  222.836   4.9753  226.768   4.9840  149.274   1.6665  150.585   1.6549 -1.311356 2.348582 
1 1 1    6    2   13 o  189.219   1.2706  359.867   4.7603  372.207   6.3640  344.191   7.1724  192.922   1.6494  185.517   1.9331 7.404404 2.541124 
1 1 1    6    2   14 o  395.322   1.9960  1562.93   15.780  1552.44   22.121  1573.79   22.516  393.973   2.8074  396.672   2.8381 -2.699493 3.992042 
1 1 1    6    2   15 o  138.268   1.3344  190.908   3.6873  181.839   5.1054  200.796   5.3311  134.841   1.8931  141.696   1.8812 -6.854462 2.668844 
1 1 1    6    2   16 o  892.650   4.5417  7976.72   81.072  8047.27  115.818  7908.94  113.521  896.513   6.4594  888.786   6.3863 7.726929 9.083428 
1 1 1    6    2   17 o  365.749   2.0370  1337.94   14.899  1346.70   21.228  1329.43   20.917  366.929   2.8926  364.569   2.8687 2.359802 4.073953 
1 1 1    6    2   18 o  317.423   2.2625  1004.93   14.230  986.931   18.807  1029.03   21.766  314.114   2.9936  320.732   3.3932 -6.617737 4.524944 
1 1 1    6    2   19 o  338.525   2.0981  1146.14   13.993  1147.02   21.753  1145.52   18.275  338.629   3.2120  338.421   2.7001 0.2082214 4.196099 
1 1 1    6    2   20 o  390.669   2.3579  1527.41   18.404  1544.51   25.528  1508.90   26.555  392.950   3.2483  388.388   3.4186 4.561890 4.715755 
1 1 1    6    2   21 o  563.019   3.5235  3172.39   39.608  3158.86   57.663  3184.48   54.500  561.872   5.1313  564.165   4.8301 -2.292664 7.047027 
1 1 1    6    2   22 o  277.894   2.0096  772.394   11.140  772.049   16.355  772.693   15.215  277.834   2.9432  277.953   2.7369 -0.1189575 4.019130 
1 1 1    6    2   23 o  408.233   3.4687  1679.16   26.217  1699.22   31.680  1635.56   46.703  412.162   3.8431  404.303   5.7757 7.859253 6.937478 
1 1 1    6    2   24 o  240.898   2.0773  580.054   10.002  570.929   13.866  589.955   14.443  238.925   2.9017  242.872   2.9734 -3.947723 4.154612 
1 1 1    6    2   25 o  537.159   3.1661  2883.79   33.916  2854.11   46.126  2918.73   50.040  534.158   4.3177  540.159   4.6320 -6.000610 6.332268 
1 1 1    6    2   26 o  660.651   3.9704  4365.57   52.444  4317.10   73.090  4417.01   75.293  656.876   5.5635  664.426   5.6660 -7.550476 7.940786 
1 1 1    6    2   27 o  335.291   2.3487  1123.96   15.713  1131.12   23.055  1117.75   21.473  336.285   3.4279  334.296   3.2117 1.988983 4.697364 
1 1 1    6    2   28 o  557.185   3.6278  3106.92   40.026  3110.95   53.024  3101.59   61.027  557.626   4.7545  556.743   5.4807 0.8828125 7.255548 
1 1 1    6    2   29 o  340.749   2.1432  1161.30   14.604  1157.81   20.491  1164.90   20.820  340.229   3.0114  341.268   3.0504 -1.038849 4.286428 
1 1 1    6    2   30 o   75.168   2.3551   57.579   3.2195   59.150   3.8536   53.947   5.8580   76.903   2.5055   73.434   3.9886 3.469398 4.710289 
1 1 1    6    2   31 o  684.429   3.6681  4687.80   50.211  4678.58   70.778  4697.14   71.241  683.753   5.1757  685.105   5.1993 -1.352112 7.336265 
1 1 1    6    2   32 o  289.508   1.6719  838.207   9.6804  847.002   13.767  829.605   13.615  291.009   2.3654  288.005   2.3636 3.003998 3.343901 
1 1 1    6    2   33 o  406.975   2.2359  1656.70   18.198  1669.07   25.898  1644.62   25.576  408.477   3.1701  405.474   3.1539 3.001984 4.471731 
1 1 1    6    2   34 o  364.228   2.0202  1326.94   14.716  1337.72   20.928  1316.39   20.697  365.692   2.8614  362.765   2.8527 2.927429 4.040462 
1 1 1    6    2   35 o   72.667   1.4738   52.700   2.1334   51.586   2.8775   54.060   3.1792   71.817   2.0033   73.518   2.1622 -1.700737 2.947616 
1 1 1    6    2   36 o  207.812   1.5531  432.223   6.3456  430.582   9.9204  433.359   8.2553  207.474   2.3908  208.151   1.9830 -0.6775513 3.106141 
1 1 1    6    2   37 o  249.915   1.4605  624.780   7.2997  629.099   10.293  620.411   10.354  250.784   2.0522  249.045   2.0787 1.738693 2.921041 
1 1 1    6    2   38 o  131.036   1.1116  171.818   2.9107  180.408   4.1237  163.288   4.1092  134.303   1.5352  127.770   1.6080 6.532669 2.223216 
1 1 1    6    2   39 o  203.554   1.3040  414.179   5.3002  409.343   7.2727  419.658   7.7404  202.290   1.7976  204.819   1.8896 -2.529282 2.608022 
1 1 1    6    2   40 o   90.820   1.1082   82.658   2.0092   86.591   2.8058   78.517   2.8785   93.042   1.5078   88.597   1.6245 4.445755 2.216404 
1 1 1    6    2   41 f   50.063   1.5750   25.090   1.5549   25.028   2.4077   25.134   2.0364   50.007   2.4073   50.120   2.0316 -0.1124954 3.150019 
1 1 1    6    2   42 o  170.202   1.1775  289.547   3.9910  292.710   5.9399  286.944   5.3885  171.045   1.7364  169.359   1.5908 1.686081 2.354935 
1 1 1    6    2   43 o   92.279   0.8684   85.216   1.6011   86.070   2.2210   84.293   2.3102   92.761   1.1971   91.797   1.2583 0.9638901 1.736828 
1 1 1    6    2   44 o  133.284   0.9052  177.743   2.4126  180.660   3.4047  174.801   3.4191  134.383   1.2668  132.185   1.2933 2.198425 1.810361 
1 1 1    6    2   45 o  182.781   1.0749  333.501   3.9214  322.403   5.3458  346.430   5.7699  179.499   1.4891  186.062   1.5505 -6.563354 2.149773 
1 1 1    6    2   46 o   70.826   0.8092   50.146   1.1444   50.829   1.6726   49.545   1.5692   71.279   1.1733   70.374   1.1149 0.9044342 1.618499 
1 1 1    6    2   47 o  109.483   0.7982  119.902   1.7473  115.911   2.4544  124.003   2.4881  107.636   1.1402  111.331   1.1174 -3.695023 1.596451 
1 1 1    6    2   48 o   37.011   0.9894   13.719   0.7311   13.869   1.0073   13.552   1.0628   37.226   1.3530   36.796   1.4441 0.4299927 1.978893 
1 1 1    6    2   49 o  149.643   0.8887  224.011   2.6591  227.574   3.8162  220.649   3.7073  150.798   1.2653  148.487   1.2483 2.310593 1.777483 
1 1 1    6    2   50 o   90.791   0.6759   82.471   1.2272   83.101   1.7381   81.845   1.7330   91.137   0.9536   90.445   0.9580 0.6916962 1.351701 
1 1 1    6    2   51 o   47.575   0.6935   22.558   0.6577   21.621   0.8877   23.698   0.9792   46.485   0.9549   48.665   1.0061 -2.179817 1.387071 
1 1 1    6    2   52 o  115.850   0.7233  134.293   1.6758  135.877   2.3900  132.761   2.3504  116.521   1.0256  115.178   1.0203 1.343513 1.446672 
1 1 1    6    2   53 o   36.275   0.7392   13.194   0.5354   13.802   0.7479   12.555   0.7667   37.135   1.0070   35.415   1.0825 1.719830 1.478432 
1 1 1    6    2   54 o   73.117   0.6138   53.509   0.8910   53.444   1.3431   53.561   1.1908   73.073   0.9190   73.161   0.8139 -0.8730316E-01 1.227560 
1 1 1    6    2   55 o   64.755   0.5932   42.003   0.7618   41.682   1.1526   42.252   1.0151   64.532   0.8931   64.978   0.7811 -0.4466553 1.186441 
1 1 1    6    2   56 o   41.091   0.7346   16.955   0.5950   16.643   0.9185   17.180   0.7811   40.759   1.1267   41.423   0.9429 -0.6639938 1.469188 
1 1 1    6    2   57 o   62.495   0.5797   39.042   0.7214   39.710   1.0753   38.495   0.9729   62.978   0.8538   62.012   0.7844 0.9653816 1.159407 
1 1 1    6    2   58 o   55.706   0.6146   30.931   0.6619   31.645   1.0914   30.516   0.8324   56.201   0.9710   55.210   0.7538 0.9912033 1.229269 
1 1 1    6    2   59 o   34.236   0.7874   12.284   0.4945   10.368   0.8591   13.233   0.6048   32.126   1.3371   36.345   0.8320 -4.218281 1.574816 
1 1 1    6    2   60 o   75.936   0.5942   57.300   0.8704   59.606   1.4481   55.996   1.0890   77.102   0.9391   74.771   0.7282 2.331039 1.188360 
1 1 1    6    2   61 f   34.374   0.6810   11.930   0.4476   11.602   0.7473   12.114   0.5589   33.985   1.0994   34.762   0.8039 -0.7774429 1.361924 
1 1 1    6    2   62 o   28.686   0.7974   8.2922   0.4568   7.8208   0.6495   8.7533   0.6425   27.873   1.1652   29.500   1.0890 -1.627264 1.594819 
1 1 1    6    2   63 o   12.021   1.5152   1.5265   0.3193   1.4771   0.5961   1.5463   0.3781   11.695   2.6150   12.347   1.5313 -0.6521521 3.030351 
1 1 1    6    2   64 o   16.095   0.9904   2.7747   0.2911   2.2428   0.5015   3.0448   0.3574   14.812   1.6930   17.378   1.0284 -2.566066 1.980834 
1 1 1    6    2   65 o   23.466   0.5964   5.4527   0.2648   5.8220   0.4623   5.2722   0.3231   24.024   0.9621   22.908   0.7053 1.116722 1.192890 
1 1 1    6    2   66 o   25.643   0.5589   6.6278   0.2863   6.5994   0.4138   6.6538   0.3967   25.585   0.8086   25.700   0.7717 -0.1144276 1.117739 
1 1 1    6    2   67 o   21.021   0.5483   4.5599   0.2158   4.1576   0.3692   4.7686   0.2659   20.265   0.9109   21.776   0.6106 -1.511740 1.096655 
1 1 1    6    2   68 o   7.0838   1.3350   0.5647   0.1894   0.4865   0.3177   0.6078   0.2359   6.6879   2.1202   7.4797   1.6228 -0.7917938 2.669964 
1 1 1    6    2   69 o   5.8651   1.2665   0.3838   0.1598   0.2952   0.2850   0.4244   0.1930   5.5114   2.0001   6.2188   1.5543 -0.7074428 2.533020 
1 1 1    6    2   70 o   6.4299   1.2773   0.3920   0.1517   0.6744   0.3153   0.3069   0.1731   7.5839   2.0356   5.2759   1.5434 2.307974 2.554574 
1 1 1    6    2   71 o   3.8161   1.1571  -0.0222   0.1394   0.1995   0.2815  -0.0943   0.1605   4.8626   1.9348   2.7696   1.2698 2.092950 2.314264 
1 1 1    6    2   72 o   5.4304   1.1727   0.3077   0.1263   0.4488   0.2474   0.2580   0.1469   6.0836   1.8605   4.7771   1.4282 1.306509 2.345466 
1 1 1    6    2   73 o   3.2889   1.0050   0.0290   0.1170  -0.1012   0.2269   0.0762   0.1366   3.2591   1.5006   3.3188   1.3373 -0.5973911E-01 2.010032 
1 1 1    6    2   74 o   7.2814   0.8309   0.6500   0.0927   0.4894   0.1923   0.6986   0.1058   6.3355   1.5322   8.2273   0.6431 -1.891815 1.661722 
1 1 1    6    2   75 o   10.893   0.5234   1.3632   0.0833   1.0855   0.1931   1.4267   0.0923   9.9367   0.9717   11.850   0.3894 -1.913483 1.046847 
1 1 1    6    2   76 o   6.1537   0.8145   0.4619   0.0793   0.4134   0.1690   0.4756   0.0898   5.5961   1.4853   6.7114   0.6689 -1.115283 1.628952 
1 1 1    6    2   77 f   7.0137   0.7044   0.5638   0.0707   0.5386   0.1666   0.5693   0.0780   6.6090   1.3070   7.4185   0.5260 -0.8095169 1.408863 
1 1 1    6    2   78 o   2.8783   0.7669   0.0843   0.0587   0.0202   0.1205   0.1043   0.0673   2.7131   1.1826   3.0436   0.9767 -0.3304334 1.533820 
1 1 1    6    2   79 o   2.6462   0.7580   0.0496   0.0643  -0.0089   0.1073   0.0824   0.0803   2.4369   1.0851   2.8555   1.0587 -0.4186232 1.516027 
1 1 1    6    2   80 o   5.7406   0.4174   0.3457   0.0470   0.3338   0.0733   0.3539   0.0612   5.6310   0.6506   5.8503   0.5230 -0.2192698 0.8347760 
1 1 1    6    2   81 o   2.5601   0.7204   0.0530   0.0550  -0.0147   0.1084   0.0764   0.0638   2.4183   1.0834   2.7019   0.9497 -0.2836182 1.440746 
1 1 1    6    2   82 o   2.5235   0.7217   0.0148   0.0595   0.1095   0.0952  -0.0459   0.0762   3.1748   1.1556   1.8722   0.8649 1.302620 1.443409 
1 1 1    6    3    0 o   58.888   1.9550   34.908   3.2409   34.908   3.2409   34.908   3.2409   58.888   2.7648   58.888   2.7648 0.000000 0.000000 
1 1 1    6    3    1 f  1203.02   5.8422 14479.53  140.562 14433.14  197.979 14526.69  199.600  1201.08   8.2417  1204.96   8.2824 -3.883179 11.68438 
1 1 1    6    3    2 o  360.068   1.9060  1295.48   13.701  1313.62   20.056  1279.60   18.760  362.429   2.7669  357.706   2.6222 4.722717 3.812067 
1 1 1    6    3    3 o  696.076   3.4190  4845.89   47.596  4866.58   67.659  4825.61   66.969  697.547   4.8498  694.606   4.8206 2.941650 6.838057 
1 1 1    6    3    4 o  1124.51   5.4642 12649.69  122.879 12736.89  175.221 12565.31  172.370  1128.32   7.7647  1120.70   7.6903 7.620361 10.92842 
1 1 1    6    3    5 o  814.929   3.9845  6641.80   64.934  6697.86   92.720  6587.83   90.966  818.302   5.6654  811.555   5.6044 6.747131 7.969059 
1 1 1    6    3    6 o  1205.92   5.8541 14549.92  141.186 14484.26  198.590 14617.02  200.763  1203.17   8.2528  1208.67   8.3051 -5.497192 11.70825 
1 1 1    6    3    7 o  692.120   3.3970  4790.81   47.018  4823.76   67.005  4758.85   65.994  694.463   4.8243  689.776   4.7837 4.687073 6.793915 
1 1 1    6    3    8 o  696.736   3.4199  4855.19   47.652  4882.62   67.818  4828.44   66.970  698.680   4.8533  694.793   4.8195 3.886658 6.839722 
1 1 1    6    3    9 o  778.156   3.8046  6056.94   59.209  6032.27   83.309  6082.11   84.166  776.556   5.3640  779.756   5.3969 -3.199829 7.609151 
1 1 1    6    3   10 o  448.981   2.2546  2016.04   20.245  2024.60   28.755  2007.63   28.507  449.926   3.1956  448.037   3.1813 1.889191 4.509171 
1 1 1    6    3   11 o  271.402   1.6205  736.650   8.7959  737.171   12.436  736.129   12.443  271.498   2.2902  271.306   2.2931 0.1919556 3.240913 
1 1 1    6    3   12 o  423.836   2.1381  1794.64   18.106  1840.49   26.319  1753.44   24.948  428.969   3.0677  418.703   2.9792 10.26498 4.276279 
1 1 1    6    3   13 o  188.791   1.4020  356.772   5.2875  348.630   7.6112  364.366   7.3509  186.707   2.0383  190.875   1.9256 -4.168076 2.804004 
1 1 1    6    3   14 o  308.198   1.7273  948.408   10.616  970.196   15.699  930.050   14.410  311.452   2.5202  304.943   2.3628 6.508606 3.454618 
1 1 1    6    3   15 o  365.457   1.9487  1335.77   14.242  1345.67   20.286  1326.15   19.999  366.793   2.7654  364.122   2.7462 2.670166 3.897310 
1 1 1    6    3   16 o   81.652   1.4739   66.797   2.3654   66.033   3.6947   67.328   3.0791   81.254   2.2735   82.050   1.8764 -0.7951279 2.947829 
1 1 1    6    3   17 o  289.006   1.6374  835.317   9.4563  834.051   13.098  836.695   13.667  288.778   2.2678  289.233   2.3626 -0.4555054 3.274852 
1 1 1    6    3   18 o  493.081   2.6800  2431.09   26.417  2468.33   38.059  2396.47   36.697  496.721   3.8310  489.442   3.7489 7.279205 5.360093 
1 1 1    6    3   19 o  554.242   3.3689  3074.21   37.054  3069.13   55.976  3078.18   49.435  553.813   5.0537  554.670   4.4562 -0.8569946 6.737805 
1 1 1    6    3   20 o  388.162   2.4195  1506.61   18.607  1503.51   24.670  1510.71   28.338  387.705   3.1816  388.619   3.6460 -0.9136658 4.838942 
1 1 1    6    3   21 o   97.794   1.3594   95.143   2.6381   99.508   4.0261   91.858   3.4924   99.749   2.0181   95.839   1.8220 3.910095 2.718884 
1 1 1    6    3   22 o  637.517   4.0570  4061.76   50.560  4043.52   64.895  4089.94   80.651  635.737   5.1039  639.296   6.3078 -3.559509 8.114058 
1 1 1    6    3   23 o  434.853   2.8928  1895.18   24.976  1923.45   33.502  1859.81   37.473  438.518   3.8199  431.187   4.3453 7.331085 5.785578 
1 1 1    6    3   24 o  356.346   2.7172  1266.20   19.211  1300.45   29.234  1240.16   25.488  360.569   4.0538  352.122   3.6192 8.447021 5.434318 
1 1 1    6    3   25 o  591.260   3.6937  3499.14   43.636  3456.09   62.906  3539.06   60.580  587.747   5.3514  594.774   5.0927 -7.026855 7.387371 
1 1 1    6    3   26 o  542.929   3.2873  2948.75   35.695  2961.86   50.689  2935.86   50.274  544.125   4.6579  541.734   4.6401 2.392029 6.574667 
1 1 1    6    3   27 o  392.075   2.4375  1539.91   19.049  1507.38   27.957  1568.09   26.024  388.200   3.6008  395.949   3.2863 -7.749512 4.875012 
1 1 1    6    3   28 o  336.334   2.2340  1128.64   14.666  1118.71   18.752  1144.29   23.535  334.441   2.8035  338.227   3.4791 -3.785522 4.468074 
1 1 1    6    3   29 o  442.315   3.4292  1949.14   28.853  1930.53   35.586  1984.84   49.294  439.287   4.0505  445.343   5.5344 -6.056091 6.858306 
1 1 1    6    3   30 o  268.361   1.5921  719.452   8.5352  704.450   11.741  736.268   12.430  265.397   2.2119  271.323   2.2907 -5.926086 3.184275 
1 1 1    6    3   31 o  422.316   2.4622  1784.28   20.660  1785.68   27.684  1782.54   31.038  422.510   3.2761  422.122   3.6765 0.3878479 4.924341 
1 1 1    6    3   32 o  123.784   1.2226  153.398   3.0229  157.068   4.2008  149.456   4.3532  125.322   1.6760  122.247   1.7805 3.075073 2.445233 
1 1 1    6    3   33 o  517.494   2.8004  2678.75   28.976  2650.91   40.437  2708.13   41.543  514.733   3.9280  520.254   3.9925 -5.521729 5.600841 
1 1 1    6    3   34 o   90.139   1.6440   81.018   2.8624   80.315   3.5995   82.228   4.7209   89.611   2.0084   90.667   2.6034 -1.055969 3.288095 
1 1 1    6    3   35 o  201.029   1.2912  403.644   5.1825  395.450   7.0936  413.025   7.5899  198.844   1.7837  203.213   1.8675 -4.369049 2.582442 
1 1 1    6    3   36 o  145.297   1.3430  210.740   3.8866  206.792   5.2410  215.565   5.7935  143.789   1.8224  146.805   1.9732 -3.015930 2.686049 
1 1 1    6    3   37 o  189.501   1.3898  359.216   5.2673  357.263   7.4627  361.156   7.4355  188.987   1.9744  190.014   1.9566 -1.027359 2.779641 
1 1 1    6    3   38 o   81.229   1.2982   66.515   2.0677   68.807   2.6982   63.254   3.2183   82.940   1.6266   79.517   2.0236 3.422554 2.596335 
1 1 1    6    3   39 o  201.550   1.2359  406.425   4.9810  410.923   6.9987  401.808   7.0906  202.681   1.7265  200.419   1.7689 2.262100 2.471852 
1 1 1    6    3   40 o   46.862   1.5100   22.272   1.3802   23.493   1.7943   20.503   2.1600   48.459   1.8513   45.265   2.3860 3.194622 3.019963 
1 1 1    6    3   41 o  122.352   1.4748  149.212   3.3741  151.447   5.9621  148.159   4.0925  123.009   2.4234  121.695   1.6815 1.314659 2.949648 
1 1 1    6    3   42 o  200.530   1.1919  402.187   4.7774  398.636   6.6290  406.024   6.8913  199.611   1.6605  201.449   1.7104 -1.838089 2.383855 
1 1 1    6    3   43 o  141.801   0.9514  200.553   2.6885  194.476   3.6291  207.945   4.0024  139.429   1.3014  144.173   1.3881 -4.744064 1.902721 
1 1 1    6    3   44 o  151.141   1.1165  228.632   3.3741  225.911   4.8065  231.275   4.7375  150.253   1.5995  152.029   1.5581 -1.775803 2.232929 
1 1 1    6    3   45 o   25.374   1.7083   6.4559   0.8579   6.4932   1.1360   6.4065   1.3087   25.463   2.2308   25.286   2.5877 0.1769981 3.416506 
1 1 1    6    3   46 o  140.118   0.8837  196.171   2.4743  202.587   3.5919  190.377   3.4134  142.295   1.2621  137.942   1.2373 4.353607 1.767421 
1 1 1    6    3   47 o  105.985   0.7678  112.270   1.6260  109.911   2.2436  114.879   2.3597  104.815   1.0703  107.156   1.1011 -2.340904 1.535538 
1 1 1    6    3   48 o  144.860   0.8814  209.977   2.5536  211.284   3.6296  208.695   3.5935  145.306   1.2489  144.413   1.2442 0.8926392 1.762893 
1 1 1    6    3   49 o   72.169   0.6903   52.097   0.9960   52.509   1.4312   51.710   1.3869   72.446   0.9878   71.893   0.9646 0.5528564 1.380631 
1 1 1    6    3   50 o   97.150   0.7088   94.446   1.3759   94.213   1.9891   94.661   1.9053   97.033   1.0250   97.266   0.9794 -0.2328491 1.417655 
1 1 1    6    3   51 o  112.153   0.7550  125.873   1.6936  126.392   2.4067  125.365   2.3836  112.382   1.0708  111.924   1.0648 0.4572144 1.510097 
1 1 1    6    3   52 o   70.298   0.6280   49.448   0.8829   49.173   1.2490   49.723   1.2482   70.102   0.8909   70.494   0.8853 -0.3918686 1.255966 
1 1 1    6    3   53 o  102.824   0.6936  105.767   1.4257  107.499   2.0527  104.152   1.9816  103.636   0.9903  102.011   0.9713 1.624313 1.387121 
1 1 1    6    3   54 o   85.153   0.6185   72.531   1.0528   73.750   1.5175   71.400   1.4618   85.842   0.8839   84.465   0.8654 1.377655 1.236968 
1 1 1    6    3   55 o   31.096   0.7427   9.6865   0.4616   9.8187   0.6442   9.5469   0.6618   31.315   1.0286   30.877   1.0717 0.4380894 1.485435 
1 1 1    6    3   56 f   73.819   0.5614   54.542   0.8288   54.019   1.1685   55.072   1.1758   73.463   0.7953   74.176   0.7926 -0.7128601 1.122766 
1 1 1    6    3   57 o   83.963   0.5905   70.616   0.9895   70.050   1.4434   71.118   1.3592   83.642   0.8628   84.284   0.8063 -0.6417542 1.180930 
1 1 1    6    3   58 o   20.783   1.0029   4.3652   0.4120   4.1394   0.6233   4.5405   0.5491   20.295   1.5355   21.271   1.2906 -0.9759121 2.005840 
1 1 1    6    3   59 o   14.083   1.9389   2.0284   0.4292   2.1189   0.9773   2.0068   0.4778   14.055   3.4887   14.112   1.6929 -0.5679035E-01 3.877747 
1 1 1    6    3   60 o   7.8693   1.9290   0.5747   0.3680   0.5469   0.5728   0.5943   0.4802   7.9075   2.8388   7.8310   2.6125 0.7648182E-01 3.857987 
1 1 1    6    3   61 o   54.423   0.5029   29.657   0.5471   30.337   0.7900   29.031   0.7584   55.021   0.7179   53.826   0.7045 1.195282 1.005824 
1 1 1    6    3   62 o   11.693   1.4163   1.4260   0.3155   1.3746   0.4978   1.4606   0.4078   11.389   2.2659   11.997   1.6997 -0.6080608 2.832566 
1 1 1    6    3   63 o   25.193   0.6384   6.4145   0.3005   6.2838   0.5268   6.4775   0.3659   24.977   1.0545   25.408   0.7200 -0.4309921 1.276847 
1 1 1    6    3   64 o   8.0577   1.5951   0.6880   0.2581   0.7074   0.4426   0.6780   0.3177   8.1624   2.4870   7.9531   1.9981 0.2093449 3.190233 
1 1 1    6    3   65 o   18.050   0.6486   3.1679   0.2250   3.7049   0.3860   2.8914   0.2769   19.151   1.0077   16.948   0.8170 2.203514 1.297292 
1 1 1    6    3   66 o   11.899   0.9225   1.4349   0.2172   1.5305   0.3367   1.3668   0.2842   12.221   1.3774   11.577   1.2275 0.6433821 1.845001 
1 1 1    6    3   67 o   10.323   0.9239   1.0643   0.1831   1.2007   0.3127   0.9930   0.2259   10.781   1.4501   9.8639   1.1452 0.9173460 1.847830 
1 1 1    6    3   68 o   6.0231   1.2763   0.3335   0.1727   0.6310   0.2832   0.1574   0.2179   7.5442   1.8815   4.5019   1.7249 3.042260 2.552501 
1 1 1    6    3   69 o   29.568   0.3202   8.9141   0.1782   8.4086   0.3047   9.1770   0.2197   28.895   0.5273   30.242   0.3633 -1.347778 0.6403453 
1 1 1    6    3   70 o   9.4296   0.8252   0.9601   0.1406   0.8511   0.2524   1.0092   0.1693   8.9329   1.4130   9.9263   0.8530 -0.9933949 1.650486 
1 1 1    6    3   71 o   13.495   0.4926   1.8929   0.1212   1.7731   0.2188   1.9460   0.1456   13.122   0.8338   13.868   0.5249 -0.7464294 0.9852851 
1 1 1    6    3   72 o   11.346   0.5281   1.3160   0.1115   1.3525   0.1987   1.2993   0.1348   11.401   0.8715   11.292   0.5967 0.1091623 1.056244 
1 1 1    6    3   73 o   8.2763   0.6477   0.7223   0.0996   0.7200   0.1761   0.7233   0.1208   8.1865   1.0755   8.3661   0.7219 -0.1795731 1.295354 
1 1 1    6    3   74 o   7.4618   0.6602   0.6037   0.0929   0.5722   0.1571   0.6207   0.1153   7.2204   1.0879   7.7032   0.7481 -0.4827437 1.320307 
1 1 1    6    3   75 o   4.6299   1.0132   0.2640   0.0982   0.2968   0.1777   0.2496   0.1178   4.7329   1.5891   4.5269   1.2574 0.2060571 2.026389 
1 1 1    6    3   76 o   9.9405   0.4616   1.0487   0.0895   0.9996   0.1411   1.0817   0.1157   9.6828   0.7286   10.198   0.5671 -0.5153904 0.9232832 
1 1 1    6    3   77 o   4.1437   0.8736   0.2222   0.0762   0.1519   0.1561   0.2442   0.0873   3.6812   1.4483   4.6062   0.9772 -0.9249704 1.747138 
1 1 1    6    3   78 o   3.1347   0.8012   0.1088   0.0691  -0.0152   0.1379   0.1503   0.0798   2.6871   1.2121   3.5822   1.0480 -0.8950355 1.602332 
1 1 1    6    3   79 o   4.7803   0.6742   0.2280   0.0533   0.3213   0.1174   0.2038   0.0598   5.1719   1.1635   4.3887   0.6815 0.7831674 1.348438 
1 1 1    6    3   80 o   3.1387   0.8299   0.0968   0.0699   0.1431   0.1096   0.0650   0.0907   3.5091   1.2434   2.7683   1.0994 0.7408488 1.659714 
1 1 1    6    3   81 o   2.6124   0.7465   0.0488   0.0616   0.0105   0.0956   0.0762   0.0807   2.4271   1.0555   2.7978   1.0560 -0.3706431 1.493079 
1 1 1    6    3   82 o   2.2739   0.6841  -0.0109   0.0575   0.0714   0.0885  -0.0710   0.0756   2.8041   1.0936   1.7438   0.8224 1.060267 1.368297 
1 1 1    6    4    0 o  837.916   4.0994  7022.98   97.145  7022.98   97.145  7022.98   97.145  837.916   5.7974  837.916   5.7974 0.000000 0.000000 
1 1 1    6    4    1 o  1112.95   5.4130 12392.34  120.487 12418.53  170.850 12366.43  169.943  1114.12   7.6675  1111.78   7.6428 2.337769 10.82603 
1 1 1    6    4    2 o  856.461   4.1850  7335.38   71.667  7254.57  100.033  7420.61  102.726  851.617   5.8731  861.304   5.9634 -9.687073 8.369908 
1 1 1    6    4    3 o  1018.00   4.9570 10367.45  100.924 10382.35  142.990 10352.66  142.467  1018.73   7.0181  1017.27   7.0024 1.456787 9.913958 
1 1 1    6    4    4 o  372.627   2.0128  1387.82   14.994  1364.12   20.831  1413.31   21.599  369.328   2.8201  375.926   2.8728 -6.598785 4.025658 
1 1 1    6    4    5 o  294.014   1.9068  864.791   11.198  858.482   16.216  870.543   15.483  292.988   2.7673  295.040   2.6239 -2.052002 3.813533 
1 1 1    6    4    6 o  808.365   3.9574  6536.51   63.980  6521.68   90.263  6551.48   90.701  807.444   5.5894  809.286   5.6038 -1.841919 7.914802 
1 1 1    6    4    7 o  640.177   3.1550  4099.16   40.395  4103.94   57.201  4094.40   57.055  640.550   4.4650  639.805   4.4588 0.7443848 6.310019 
1 1 1    6    4    8 o  535.012   2.6636  2861.16   28.486  2912.29   41.103  2813.91   39.515  539.607   3.8086  530.417   3.7249 9.190125 5.327281 
1 1 1    6    4    9 o  415.829   2.1112  1728.26   17.548  1760.70   25.329  1698.31   24.335  419.578   3.0184  412.079   2.9527 7.498840 4.222450 
1 1 1    6    4   10 o  489.315   2.4480  2394.37   23.953  2417.46   34.257  2372.28   33.506  491.623   3.4840  487.008   3.4400 4.614532 4.896096 
1 1 1    6    4   11 o  256.978   1.4930  660.379   7.6729  656.010   10.763  664.894   10.941  256.114   2.1012  257.843   2.1217 -1.728210 2.986088 
1 1 1    6    4   12 o  479.824   2.5052  2302.86   24.039  2318.92   34.245  2287.25   33.753  481.473   3.5563  478.175   3.5293 3.298431 5.010318 
1 1 1    6    4   13 o  427.946   2.3641  1831.58   20.230  1850.14   28.952  1813.88   28.279  430.063   3.3661  425.829   3.3204 4.233765 4.728171 
1 1 1    6    4   14 o  251.161   2.0927  631.940   10.484  616.329   15.287  645.806   14.407  248.225   3.0792  254.097   2.8349 -5.871994 4.185464 
1 1 1    6    4   15 o  482.275   2.6345  2326.83   25.411  2320.67   35.873  2333.03   36.001  481.635   3.7241  482.915   3.7274 -1.280365 5.269014 
1 1 1    6    4   16 o  318.124   1.9117  1011.37   12.153  1032.62   17.614  992.069   16.790  321.309   2.7410  314.939   2.6656 6.369659 3.823402 
1 1 1    6    4   17 o  431.640   2.4963  1863.05   21.542  1888.74   30.976  1838.99   29.979  434.520   3.5644  428.761   3.4960 5.758575 4.992691 
1 1 1    6    4   18 o  211.110   2.1838  448.695   8.9368  433.711   14.427  458.023   11.384  208.225   3.4644  213.995   2.6598 -5.770386 4.367686 
1 1 1    6    4   19 o  389.290   2.4219  1515.89   18.854  1515.72   26.458  1516.05   26.874  389.270   3.3985  389.311   3.4515 -0.4092407E-01 4.843821 
1 1 1    6    4   20 o  243.967   1.9165  595.721   9.2901  591.437   13.933  599.150   12.466  243.174   2.8648  244.759   2.5465 -1.584824 3.832993 
1 1 1    6    4   21 o  199.219   1.2499  396.879   4.9797  401.060   7.0729  392.770   7.0124  200.259   1.7659  198.179   1.7692 2.080307 2.499720 
1 1 1    6    4   22 o  402.868   2.6409  1612.28   20.582  1580.68   25.874  1666.72   33.964  397.542   3.2543  408.195   4.1603 -10.65228 5.281880 
1 1 1    6    4   23 o  757.578   4.2229  5735.84   63.034  5703.78   82.244  5781.48   98.132  755.052   5.4462  760.104   6.4552 -5.051758 8.445739 
1 1 1    6    4   24 o  724.963   3.8936  5258.15   56.453  5239.89   79.483  5276.75   80.195  723.694   5.4915  726.233   5.5213 -2.538940 7.787221 
1 1 1    6    4   25 o  378.897   2.4599  1436.42   18.615  1426.25   26.996  1445.64   25.702  377.616   3.5746  380.178   3.3803 -2.562622 4.919752 
1 1 1    6    4   26 f  632.001   3.5896  3993.77   45.345  3930.35   62.856  4062.59   65.478  626.776   5.0143  637.226   5.1378 -10.44965 7.179107 
1 1 1    6    4   27 o  184.648   1.6400  341.169   6.0527  329.075   8.5869  353.112   8.5329  181.393   2.3669  187.902   2.2706 -6.508926 3.279900 
1 1 1    6    4   28 o  301.106   1.8453  906.640   11.108  901.734   15.461  911.873   15.969  300.265   2.5745  301.947   2.6443 -1.681976 3.690591 
1 1 1    6    4   29 o  481.899   2.8955  2325.13   27.497  2334.13   35.977  2312.48   42.641  483.041   3.7240  480.758   4.4348 2.282684 5.790950 
1 1 1    6    4   30 o  265.024   1.9623  702.405   10.385  704.619   15.125  700.430   14.284  265.417   2.8494  264.630   2.6989 0.7871399 3.924641 
1 1 1    6    4   31 o  312.712   2.0286  977.721   12.571  975.186   16.677  981.057   19.132  312.248   2.6705  313.176   3.0545 -0.9285889 4.057262 
1 1 1    6    4   32 o  261.117   1.5599  681.778   8.1432  676.795   11.342  687.080   11.699  260.133   2.1800  262.101   2.2317 -1.968170 3.119815 
1 1 1    6    4   33 o  253.552   1.5186  642.833   7.6975  637.552   10.715  648.463   11.065  252.477   2.1220  254.627   2.1728 -2.150162 3.037105 
1 1 1    6    4   34 o  329.738   1.8570  1087.59   12.246  1093.51   17.345  1081.71   17.293  330.632   2.6230  328.843   2.6293 1.788971 3.713930 
1 1 1    6    4   35 o   98.973   1.2794   97.972   2.5324   97.812   3.5620   98.136   3.6009   98.892   1.8010   99.055   1.8176 -0.1634521 2.558778 
1 1 1    6    4   36 o  308.836   1.7416  953.960   10.754  946.560   14.996  961.794   15.429  307.605   2.4375  310.068   2.4881 -2.462982 3.483108 
1 1 1    6    4   37 o  200.240   1.4026  400.905   5.6100  397.601   7.7248  404.593   8.1607  199.368   1.9373  201.111   2.0289 -1.742432 2.805296 
1 1 1    6    4   38 f  220.786   1.3514  487.657   5.9671  485.557   8.4674  489.729   8.4105  220.314   1.9217  221.259   1.9006 -0.9454651 2.702794 
1 1 1    6    4   39 o  450.807   2.4409  2034.17   21.999  2009.37   30.608  2060.67   31.640  447.972   3.4162  453.642   3.4874 -5.670197 4.881864 
1 1 1    6    4   40 o  149.359   1.2952  222.689   3.8090  225.956   5.9527  220.424   4.9565  150.278   1.9806  148.439   1.6695 1.839325 2.590375 
1 1 1    6    4   41 o   63.725   1.4201   40.297   1.7152   39.598   2.1031   41.685   2.9638   62.913   1.6715   64.537   2.2962 -1.624516 2.840154 
1 1 1    6    4   42 o  160.423   1.1579  257.421   3.7144  261.794   5.3045  253.212   5.2030  161.760   1.6396  159.087   1.6353 2.673294 2.315701 
1 1 1    6    4   43 o  231.258   1.3905  535.249   6.4306  533.050   9.0158  537.526   9.1746  230.776   1.9534  231.740   1.9795 -0.9640503 2.781026 
1 1 1    6    4   44 o  224.629   1.3518  504.613   6.0672  495.001   8.3645  515.286   8.8137  222.377   1.8807  226.881   1.9424 -4.503220 2.703662 
1 1 1    6    4   45 o  117.913   0.9236  138.552   2.1560  135.364   2.8380  142.903   3.3154  116.319   1.2199  119.507   1.3871 -3.187279 1.847266 
1 1 1    6    4   46 o   22.923   1.8365   5.2338   0.8297   5.0803   1.0778   5.4572   1.3000   22.517   2.3934   23.329   2.7862 -0.8119278 3.673036 
1 1 1    6    4   47 o  105.065   0.8027  110.409   1.6864  112.780   2.4105  108.137   2.3603  106.169   1.1352  103.961   1.1352 2.208321 1.605404 
1 1 1    6    4   48 o   59.531   0.7423   35.455   0.8837   34.993   1.2443   35.924   1.2554   59.140   1.0520   59.922   1.0475 -0.7814636 1.484587 
1 1 1    6    4   49 o  103.869   0.7522  107.953   1.5627  108.011   2.2154  107.894   2.2046  103.897   1.0661  103.841   1.0615 0.5603790E-01 1.504477 
1 1 1    6    4   50 o  101.605   0.7121  103.340   1.4465  105.399   2.0319  101.223   2.0597  102.633   0.9899  100.578   1.0239 2.055786 1.424187 
1 1 1    6    4   51 o  124.644   0.8445  155.510   2.1002  155.586   3.0801  155.443   2.8711  124.668   1.2353  124.620   1.1519 0.4837036E-01 1.689064 
1 1 1    6    4   52 o   22.376   1.3388   5.1253   0.5856   4.0006   0.8465   6.1574   0.8109   19.965   2.1199   24.787   1.6357 -4.821976 2.677590 
1 1 1    6    4   53 o   23.516   1.1772   5.5656   0.5503   5.3319   0.8146   5.7619   0.7464   23.057   1.7665   23.976   1.5565 -0.9197216 2.354433 
1 1 1    6    4   54 o   47.423   0.6879   22.511   0.6496   22.544   0.9651   22.483   0.8783   47.453   1.0169   47.394   0.9266 0.5922318E-01 1.375765 
1 1 1    6    4   55 o   23.915   1.1278   5.8418   0.5296   4.8352   0.7767   6.7164   0.7240   21.945   1.7697   25.884   1.3986 -3.938612 2.255644 
1 1 1    6    4   56 o   15.791   1.5339   2.5201   0.4809   2.4393   0.7184   2.5857   0.6474   15.553   2.3095   16.029   2.0195 -0.4755316 3.067873 
1 1 1    6    4   57 o   97.066   0.6813   94.180   1.3207   90.861   1.8101   97.958   1.9312   95.244   0.9503   98.889   0.9765 -3.644936 1.362537 
1 1 1    6    4   58 f   66.549   0.6648   44.381   0.8650   44.362   1.3763   44.393   1.1121   66.524   1.0345   66.575   0.8352 -0.5157471E-01 1.329572 
1 1 1    6    4   59 o   33.658   0.6104   11.339   0.4092   11.499   0.6088   11.207   0.5526   33.871   0.8987   33.444   0.8262 0.4270630 1.220782 
1 1 1    6    4   60 o   8.8778   1.8446   0.7567   0.3392   1.0854   0.5766   0.5826   0.4195   10.127   2.7686   7.6290   2.4384 2.497713 3.689272 
1 1 1    6    4   61 o   36.228   0.5807   13.164   0.4208   13.143   0.5943   13.186   0.5958   36.199   0.8209   36.258   0.8216 -0.5918503E-01 1.161449 
1 1 1    6    4   62 o   32.789   0.4845   10.817   0.3147   10.483   0.4750   11.078   0.4201   32.330   0.7346   33.247   0.6318 -0.9173050 0.9689283 
1 1 1    6    4   63 o   5.7881   1.5947   0.1888   0.2475   0.3691   0.4554   0.1132   0.2949   6.7172   2.5147   4.8590   1.9620 1.858241 3.189497 
1 1 1    6    4   64 o   5.8064   1.4270   0.3062   0.2229  -0.0646   0.3881   0.4887   0.2722   4.8230   2.1121   6.7898   1.9195 -1.966805 2.854018 
1 1 1    6    4   65 o   10.480   0.9724   1.0775   0.1958   1.2754   0.3367   0.9764   0.2406   11.158   1.5085   9.8022   1.2275 1.355960 1.944839 
1 1 1    6    4   66 o   34.018   0.3645   11.612   0.2356   11.620   0.4018   11.608   0.2908   34.007   0.5908   34.028   0.4273 -0.2076721E-01 0.7290717 
1 1 1    6    4   67 o   14.238   0.6297   2.0911   0.1702   1.9299   0.2840   2.1813   0.2125   13.770   1.0314   14.705   0.7226 -0.9350405 1.259310 
1 1 1    6    4   68 o   11.163   0.7695   1.3861   0.1544   0.9810   0.2603   1.6060   0.1917   9.7279   1.3377   12.598   0.7609 -2.870377 1.538965 
1 1 1    6    4   69 o   8.2492   1.0038   0.8438   0.1420   0.4554   0.2416   1.0489   0.1756   6.3621   1.8111   10.136   0.8660 -3.774152 2.007528 
1 1 1    6    4   70 o   5.5787   1.0502   0.3780   0.1262   0.1703   0.2187   0.4816   0.1545   4.4738   1.7244   6.6835   1.1992 -2.209751 2.100368 
1 1 1    6    4   71 o   12.466   0.4811   1.6209   0.1100   1.4961   0.1957   1.6785   0.1330   12.053   0.8119   12.878   0.5165 -0.8254032 0.9622475 
1 1 1    6    4   72 o   7.4223   0.7704   0.6146   0.1012   0.5359   0.1771   0.6527   0.1233   6.8983   1.3312   7.9462   0.7760 -1.047925 1.540834 
1 1 1    6    4   73 f   10.637   0.4695   1.2124   0.0894   1.0515   0.1624   1.2823   0.1070   10.036   0.8093   11.239   0.4761 -1.202663 0.9389232 
1 1 1    6    4   74 o   4.2925   0.9570   0.2084   0.0875   0.2565   0.1531   0.1851   0.1067   4.5879   1.4735   3.9971   1.2216 0.5907617 1.914052 
1 1 1    6    4   75 o   6.8407   0.7538   0.5792   0.0801   0.4471   0.1620   0.6219   0.0921   5.9567   1.3847   7.7247   0.5963 -1.768020 1.507646 
1 1 1    6    4   76 o   3.4425   0.7925   0.1453   0.0736  -0.0372   0.1448   0.2090   0.0855   2.6548   1.2125   4.2302   1.0208 -1.575337 1.585026 
1 1 1    6    4   77 o   3.6815   0.8226   0.1401   0.0598   0.2191   0.1236   0.1160   0.0684   4.1764   1.3225   3.1867   0.9787 0.9897068 1.645207 
1 1 1    6    4   78 o   3.1673   0.7055   0.1226   0.0552   0.0074   0.1090   0.1624   0.0640   2.5419   1.1161   3.7928   0.8632 -1.250952 1.410988 
1 1 1    6    4   79 o   2.8891   0.7792   0.0813   0.0618   0.0719   0.0995   0.0873   0.0790   2.8826   1.1493   2.8956   1.0526 -0.1302242E-01 1.558455 
1 1 1    6    4   80 o   3.0506   0.7353   0.1026   0.0530   0.1053   0.0849   0.1008   0.0678   3.0979   1.0948   3.0032   0.9820 0.9467030E-01 1.470659 
1 1 1    6    4   81 f   5.3935   0.4098   0.3038   0.0439   0.2948   0.0651   0.3114   0.0596   5.3066   0.6133   5.4803   0.5436 -0.1737509 0.8195094 
1 1 1    6    4   82 o   2.1829   0.6630  -0.0049   0.0527   0.0511   0.0828  -0.0429   0.0683   2.5930   1.0428   1.7727   0.8190 0.8203024 1.325954 
1 1 1    6    5    0 o  247.947   1.4956  614.924   10.487  614.924   10.487  614.924   10.487  247.947   2.1150  247.947   2.1150 0.000000 0.000000 
1 1 1    6    5    1 o  382.830   2.2276  1466.16   17.044  1478.01   23.724  1453.51   24.504  384.430   3.0856  381.230   3.2138 3.200165 4.455281 
1 1 1    6    5    2 o  444.430   2.2555  1974.81   20.043  1951.19   27.969  1999.74   28.737  441.700   3.1660  447.160   3.2133 -5.460327 4.511000 
1 1 1    6    5    3 o  196.722   1.2713  386.963   5.0015  383.098   7.0234  390.940   7.1242  195.725   1.7942  197.719   1.8016 -1.993057 2.542613 
1 1 1    6    5    4 o  435.600   2.2162  1896.30   19.295  1934.27   27.893  1861.46   26.719  439.778   3.1713  431.423   3.0966 8.355042 4.432392 
1 1 1    6    5    5 o  1019.11   5.0743 10394.87  103.391 10496.06  144.761 10289.51  147.717  1024.18   7.0671  1014.03   7.2836 10.14764 10.14868 
1 1 1    6    5    6 o  418.706   2.1392  1753.31   17.913  1760.29   25.458  1746.47   25.209  419.531   3.0341  417.881   3.0163 1.650269 4.278313 
1 1 1    6    5    7 o  399.871   2.0505  1599.10   16.398  1590.68   23.062  1607.71   23.321  398.806   2.8914  400.935   2.9084 -2.128723 4.101035 
1 1 1    6    5    8 o  221.439   1.4235  490.420   6.2955  489.818   9.1451  490.962   8.6795  221.309   2.0661  221.569   1.9586 -0.2592468 2.846956 
1 1 1    6    5    9 o   84.945   1.5294   72.023   2.5871   73.637   3.8600   70.706   3.4860   85.807   2.2492   84.083   2.0729 1.724533 3.058779 
1 1 1    6    5   10 o  489.776   2.6882  2398.98   26.326  2369.94   36.748  2429.59   37.732  486.733   3.7750  492.819   3.8282 -6.085724 5.376412 
1 1 1    6    5   11 o  431.507   2.5203  1861.87   21.743  1834.86   30.281  1890.62   31.241  428.279   3.5352  434.735   3.5931 -6.456055 5.040585 
1 1 1    6    5   12 o  393.319   2.3151  1547.48   18.212  1543.39   25.734  1551.59   25.776  392.798   3.2757  393.841   3.2724 -1.042999 4.630221 
1 1 1    6    5   13 o  449.807   2.5412  2024.53   22.855  2059.93   32.172  1988.46   32.476  453.780   3.5448  445.834   3.6421 7.945557 5.082415 
1 1 1    6    5   14 o  412.852   2.4138  1704.93   19.930  1716.22   28.362  1693.92   28.012  414.202   3.4237  411.503   3.4036 2.698975 4.827601 
1 1 1    6    5   15 o  318.970   2.0714  1019.01   13.136  1005.01   19.605  1030.41   17.696  316.976   3.0926  320.964   2.7567 -3.988678 4.142899 
1 1 1    6    5   16 o  366.780   2.0654  1344.84   15.143  1323.70   21.020  1367.67   21.835  363.784   2.8890  369.775   2.9525 -5.990601 4.130798 
1 1 1    6    5   17 o  137.323   1.3294  188.752   3.6039  187.601   5.5535  189.589   4.7369  136.960   2.0274  137.686   1.7202 -0.7258301 2.658823 
1 1 1    6    5   18 o  351.365   1.9003  1234.40   13.350  1249.75   19.154  1219.91   18.617  353.487   2.7092  349.243   2.6653 4.244110 3.800535 
1 1 1    6    5   19 o   93.895   1.3683   87.773   2.4978   86.513   3.1683   89.841   4.0602   93.010   1.7032   94.780   2.1419 -1.770164 2.736547 
1 1 1    6    5   20 o  519.461   2.6935  2698.85   27.981  2718.68   39.886  2679.64   39.264  521.339   3.8253  517.583   3.7930 3.756409 5.386992 
1 1 1    6    5   21 o  122.206   1.1701  149.237   2.8332  148.527   3.7541  150.178   4.3183  121.869   1.5402  122.544   1.7619 -0.6747360 2.340233 
1 1 1    6    5   22 o  100.641   1.1705  101.536   2.3487  105.051   3.2314   97.600   3.4196  102.492   1.5764   98.790   1.7307 3.702164 2.341053 
1 1 1    6    5   23 o  625.707   3.6690  3915.09   45.799  3893.11   62.509  3940.56   67.296  623.821   5.0102  627.593   5.3614 -3.772095 7.338022 
1 1 1    6    5   24 o  515.833   2.6197  2660.03   26.980  2684.97   39.412  2638.03   37.013  518.104   3.8035  513.562   3.6035 4.541992 5.239458 
1 1 1    6    5   25 o  662.771   3.4844  4395.26   46.139  4408.98   63.863  4380.29   66.732  663.860   4.8100  661.682   5.0426 2.177734 6.968764 
1 1 1    6    5   26 o  177.810   1.8041  316.077   6.3964  317.859   9.4293  314.557   8.7058  178.273   2.6446  177.346   2.4545 0.9266357 3.608104 
1 1 1    6    5   27 o  410.090   2.5755  1689.72   20.319  1710.03   25.543  1654.72   33.531  413.478   3.0888  406.702   4.1223 6.776886 5.151088 
1 1 1    6    5   28 f  393.336   2.3163  1547.98   18.135  1543.24   26.973  1551.89   24.500  392.781   3.4336  393.891   3.1100 -1.110046 4.632651 
1 1 1    6    5   29 o  455.117   2.4991  2071.66   22.743  2054.97   31.805  2089.12   32.534  453.243   3.5087  456.992   3.5596 -3.748535 4.998145 
1 1 1    6    5   30 o  546.281   2.9616  2983.67   32.334  2935.07   44.750  3036.75   46.771  541.633   4.1310  550.928   4.2448 -9.295288 5.923138 
1 1 1    6    5   31 o  393.280   2.1836  1546.69   17.170  1530.23   23.929  1564.15   24.651  391.125   3.0590  395.435   3.1170 -4.309296 4.367286 
1 1 1    6    5   32 o  292.420   2.1357  855.223   12.441  853.750   16.851  856.988   18.445  292.147   2.8840  292.693   3.1509 -0.5451660 4.271456 
1 1 1    6    5   33 o   72.057   1.6430   51.955   2.3582   52.171   3.1975   51.697   3.4919   72.222   2.2136   71.892   2.4286 0.3308640 3.286075 
1 1 1    6    5   34 o  360.320   2.2518  1299.85   16.146  1289.66   24.020  1308.25   21.808  359.022   3.3451  361.617   3.0154 -2.595764 4.503586 
1 1 1    6    5   35 f   51.231   2.0170   26.148   2.0600   24.959   2.7817   27.591   3.0654   49.948   2.7846   52.515   2.9186 -2.566765 4.033929 
1 1 1    6    5   36 o  238.801   1.5013  570.395   7.1684  568.102   10.020  572.799   10.259  238.311   2.1023  239.292   2.1437 -0.9815216 3.002550 
1 1 1    6    5   37 o   59.342   1.5739   35.493   1.8480   37.349   2.4796   33.174   2.7716   61.102   2.0291   57.581   2.4067 3.520966 3.147888 
1 1 1    6    5   38 o  289.226   1.7234  836.264   9.9589  821.092   13.728  853.119   14.469  286.462   2.3961  291.989   2.4777 -5.527222 3.446800 
1 1 1    6    5   39 o   95.898   1.2865   92.413   2.3937   93.743   3.0482   90.275   3.8661   96.806   1.5744   94.989   2.0350 1.817093 2.572917 
1 1 1    6    5   40 o   70.536   1.2786   50.124   1.7145   50.919   2.1266   48.648   2.8977   71.346   1.4904   69.726   2.0779 1.620331 2.557146 
1 1 1    6    5   41 o   91.451   1.0929   83.429   1.9205   82.814   2.3989   84.526   3.2049   90.989   1.3182   91.914   1.7434 -0.9258194 2.185707 
1 1 1    6    5   42 o   75.581   1.0707   56.477   1.5239   55.199   1.8538   59.140   2.6760   74.284   1.2478   76.878   1.7404 -2.593895 2.141491 
1 1 1    6    5   43 o  163.345   1.0882  267.020   3.5544  269.731   4.9934  264.236   5.0607  164.186   1.5207  162.503   1.5571 1.683365 2.176455 
1 1 1    6    5   44 o  121.439   1.1617  146.366   2.6558  144.027   3.2350  151.201   4.6512  119.979   1.3482  122.900   1.8923 -2.920151 2.323400 
1 1 1    6    5   45 o   97.640   0.8668   95.272   1.6863   94.162   2.2817   96.609   2.5033   97.015   1.1759   98.264   1.2738 -1.248909 1.733599 
1 1 1    6    5   46 o   47.771   1.0771   22.916   1.0178   23.372   1.3508   22.316   1.5481   48.327   1.3975   47.216   1.6394 1.111141 2.154217 
1 1 1    6    5   47 o   88.820   0.8151   79.005   1.4446   80.037   1.9841   77.841   2.1072   89.439   1.1092   88.200   1.1946 1.239235 1.630144 
1 1 1    6    5   48 o   13.026   2.5862   1.7431   0.7331   1.0413   1.0566   2.3945   1.0180   10.920   3.8622   15.132   3.4406 -4.211617 5.172441 
1 1 1    6    5   49 o   87.170   0.7459   75.991   1.2991   75.084   1.7943   76.991   1.8835   86.625   1.0357   87.716   1.0737 -1.091087 1.491748 
1 1 1    6    5   50 o   88.007   0.7240   77.488   1.2731   77.133   1.7606   77.877   1.8430   87.797   1.0027   88.217   1.0446 -0.4203415 1.447926 
1 1 1    6    5   51 o   48.615   0.8488   24.230   0.7775   25.499   0.9656   21.888   1.3113   50.480   0.9564   46.751   1.4025 3.729095 1.697518 
1 1 1    6    5   52 o   55.284   0.6468   30.489   0.7138   29.097   0.9733   32.110   1.0500   53.923   0.9025   56.645   0.9268 -2.721798 1.293613 
1 1 1    6    5   53 o   27.998   0.9023   7.8545   0.5050   7.9672   0.7065   7.7368   0.7221   28.204   1.2525   27.791   1.2991 0.4124603 1.804575 
1 1 1    6    5   54 o   36.381   0.6835   13.261   0.4967   14.005   0.7020   12.516   0.7029   37.404   0.9384   35.358   0.9940 2.045715 1.366958 
1 1 1    6    5   55 o   78.991   0.6039   62.408   0.9506   61.893   1.2877   63.025   1.4092   78.636   0.8188   79.345   0.8880 -0.7095261 1.207839 
1 1 1    6    5   56 o   17.598   1.1320   3.1134   0.3979   3.2012   0.5546   3.0201   0.5714   17.856   1.5529   17.339   1.6476 0.5167236 2.264052 
1 1 1    6    5   57 o   43.420   0.5347   18.876   0.4642   18.953   0.6481   18.795   0.6651   43.512   0.7447   43.328   0.7675 0.1835556 1.069442 
1 1 1    6    5   58 o   42.084   0.5089   17.723   0.4282   17.367   0.5957   18.103   0.6160   41.647   0.7151   42.520   0.7243 -0.8735237 1.017893 
1 1 1    6    5   59 o   62.133   0.4728   38.552   0.5858   39.946   0.8684   37.387   0.7936   63.158   0.6875   61.107   0.6494 2.051334 0.9456702 
1 1 1    6    5   60 o   56.456   0.4840   31.962   0.5433   32.267   0.7319   31.588   0.8108   56.761   0.6447   56.150   0.7220 0.6109962 0.9679859 
1 1 1    6    5   61 o   15.173   0.8709   2.3365   0.2623   2.1008   0.3815   2.5477   0.3611   14.434   1.3215   15.913   1.1347 -1.478648 1.741808 
1 1 1    6    5   62 o   21.653   0.5655   4.7070   0.2448   4.7515   0.3421   4.6604   0.3503   21.759   0.7862   21.547   0.8130 0.2123051 1.130954 
1 1 1    6    5   63 o   18.875   0.5908   3.5929   0.2223   3.3276   0.3187   3.8443   0.3103   18.190   0.8760   19.561   0.7931 -1.371281 1.181685 
1 1 1    6    5   64 o   16.985   0.5825   2.8983   0.1976   2.9766   0.2885   2.8292   0.2712   17.198   0.8388   16.771   0.8085 0.4272385 1.164985 
1 1 1    6    5   65 o   10.101   1.0688   1.1046   0.1954   0.9303   0.3274   1.2012   0.2436   9.3216   1.8210   10.880   1.1195 -1.558686 2.137611 
1 1 1    6    5   66 o   30.723   0.3432   9.5170   0.2071   9.2151   0.3222   9.7296   0.2704   30.295   0.5317   31.150   0.4340 -0.8552532 0.6863681 
1 1 1    6    5   67 o   12.589   0.6762   1.6193   0.1600   1.5850   0.2768   1.6365   0.1961   12.453   1.1115   12.725   0.7703 -0.2723446 1.352342 
1 1 1    6    5   68 o   8.7706   0.8546   0.8049   0.1420   0.7573   0.2388   0.8309   0.1765   8.5204   1.4015   9.0208   0.9784 -0.5004082 1.709242 
1 1 1    6    5   69 o   7.1810   1.0071   0.5544   0.1373   0.5639   0.2260   0.5489   0.1728   7.1068   1.6245   7.2553   1.1910 -0.1484632 2.014286 
1 1 1    6    5   70 o   12.397   0.4619   1.5877   0.1089   1.4727   0.1813   1.6526   0.1362   12.007   0.7548   12.787   0.5325 -0.7801323 0.9237503 
1 1 1    6    5   71 o   14.920   0.3702   2.2659   0.1081   2.2035   0.1701   2.3081   0.1400   14.726   0.5776   15.115   0.4631 -0.3883162 0.7403573 
1 1 1    6    5   72 o   8.8929   0.5957   0.8143   0.1025   0.8621   0.1696   0.7869   0.1286   9.0537   0.9366   8.7322   0.7363 0.3214474 1.191325 
1 1 1    6    5   73 o   5.5540   0.8681   0.3881   0.0937   0.2197   0.1602   0.4757   0.1156   4.3855   1.5084   6.7226   0.8597 -2.337081 1.736208 
1 1 1    6    5   74 o   5.2739   0.7412   0.3253   0.0698   0.2777   0.1268   0.3460   0.0836   4.8090   1.2911   5.7387   0.7282 -0.9296908 1.482340 
1 1 1    6    5   75 o   7.7368   0.6470   0.6848   0.0897   0.5941   0.1603   0.7262   0.1083   7.1693   1.1176   8.3043   0.6520 -1.134994 1.293919 
1 1 1    6    5   76 o   2.8276   0.8196   0.0447   0.0817  -0.0917   0.1394   0.1159   0.1008   2.4045   1.1290   3.2507   1.1883 -0.8462114 1.639156 
1 1 1    6    5   77 o   2.6590   0.7877   0.0376   0.0724  -0.0371   0.1248   0.0755   0.0889   2.4761   1.1291   2.8418   1.0986 -0.3656359 1.575420 
1 1 1    6    5   78 o   2.2607   0.7058  -0.0061   0.0632  -0.0466   0.1005   0.0203   0.0813   2.1797   1.0017   2.3416   0.9946 -0.1618738 1.411594 
1 1 1    6    5   79 o   2.9650   0.6765   0.0927   0.0566  -0.0441   0.0966   0.1641   0.0698   2.1461   0.9845   3.7839   0.9282 -1.637769 1.353040 
1 1 1    6    5   80 o   3.1690   0.7584   0.1126   0.0585   0.0810   0.0854   0.1405   0.0802   2.8705   1.0855   3.4674   1.0593 -0.5969551 1.516732 
1 1 1    6    5   81 o   2.1856   0.6715   0.0044   0.0546   0.0088   0.0779   0.0001   0.0766   2.2226   0.9595   2.1486   0.9398 0.7395291E-01 1.343091 
1 1 1    6    5   82 o   5.2055   0.3968   0.2847   0.0403   0.2651   0.0629   0.2985   0.0526   5.0274   0.6257   5.3837   0.4881 -0.3562608 0.7935837 
1 1 1    6    6    0 f  194.056   2.0826  376.862   11.425  376.862   11.425  376.862   11.425  194.056   2.9453  194.056   2.9453 0.000000 0.000000 
1 1 1    6    6    1 o  682.672   3.3648  4661.96   45.940  4675.31   65.181  4648.79   64.760  683.642   4.7672  681.701   4.7499 1.940918 6.729588 
1 1 1    6    6    2 o  103.970   1.6311  107.463   3.3630  112.867   5.1521  103.451   4.4390  106.234   2.4249  101.707   2.1823 4.526901 3.262263 
1 1 1    6    6    3 o  323.730   1.7324  1048.07   11.216  1042.89   15.783  1053.36   15.942  322.921   2.4438  324.539   2.4560 -1.617462 3.464705 
1 1 1    6    6    4 o  493.343   3.2056  2440.28   31.085  2404.56   48.500  2465.18   40.497  490.255   4.9464  496.431   4.0788 -6.176727 6.411237 
1 1 1    6    6    5 o  286.217   1.9337  816.962   11.040  850.676   16.327  788.559   14.986  291.641   2.7992  280.793   2.6685 10.84775 3.867310 
1 1 1    6    6    6 o  524.534   3.0282  2749.88   31.742  2691.91   43.854  2813.67   46.004  518.735   4.2270  530.332   4.3373 -11.59668 6.056384 
1 1 1    6    6    7 o  289.895   1.8279  840.209   10.594  851.077   15.238  830.044   14.738  291.708   2.6119  288.082   2.5579 3.626160 3.655797 
1 1 1    6    6    8 o  165.043   1.3840  272.406   4.5667  272.895   6.5510  271.945   6.3694  165.187   1.9829  164.899   1.9313 0.2874603 2.768007 
1 1 1    6    6    9 o  204.087   1.5843  416.509   6.4076  416.098   8.5045  417.049   9.7449  203.972   2.0847  204.202   2.3861 -0.2292328 3.168532 
1 1 1    6    6   10 o  341.907   2.0752  1169.28   14.190  1174.39   20.122  1164.22   20.014  342.651   2.9363  341.163   2.9332 1.487122 4.150315 
1 1 1    6    6   11 o  136.398   1.3860  186.273   3.7753  190.514   5.2338  181.672   5.4509  138.019   1.8960  134.778   2.0222 3.241806 2.772037 
1 1 1    6    6   12 o  235.932   1.5876  556.474   7.4893  566.740   10.749  546.790   10.440  238.045   2.2578  233.818   2.2326 4.226822 3.175258 
1 1 1    6    6   13 f  241.008   1.4610  580.510   7.0383  568.991   9.7631  592.975   10.156  238.521   2.0466  243.495   2.0855 -4.974487 2.921921 
1 1 1    6    6   14 o  376.415   2.0307  1417.19   15.288  1420.30   21.691  1414.13   21.550  376.824   2.8781  376.005   2.8656 0.8185730 4.061444 
1 1 1    6    6   15 o  352.328   1.9163  1241.40   13.502  1253.05   19.287  1230.20   18.907  353.949   2.7246  350.708   2.6956 3.241089 3.832660 
1 1 1    6    6   16 o  426.004   2.2553  1815.16   19.214  1825.07   27.339  1805.48   27.010  427.153   3.2001  424.856   3.1788 2.297150 4.510599 
1 1 1    6    6   17 o  231.849   1.5056  537.686   6.9798  525.763   9.8808  549.561   9.8610  229.283   2.1547  234.415   2.1033 -5.132278 3.011107 
1 1 1    6    6   18 o  273.149   1.6633  744.960   9.0040  737.260   11.925  755.173   13.733  271.512   2.1959  274.787   2.4989 -3.274567 3.326661 
1 1 1    6    6   19 o  157.080   1.8095  247.125   5.5599  248.484   7.1630  245.066   8.8183  157.626   2.2721  156.534   2.8167 1.091858 3.618932 
1 1 1    6    6   20 o  286.183   1.7014  819.054   9.7375  816.394   13.680  821.786   13.863  285.712   2.3940  286.654   2.4182 -0.9417725 3.402779 
1 1 1    6    6   21 o  777.422   3.8077  6045.96   59.198  6093.72   84.467  5999.87   82.989  780.437   5.4115  774.407   5.3582 6.029663 7.615438 
1 1 1    6    6   22 o  743.393   3.6415  5528.38   54.138  5559.37   77.021  5498.12   76.112  745.451   5.1661  741.335   5.1335 4.115784 7.282907 
1 1 1    6    6   23 o  979.818   5.1116  9607.65  100.041  9585.32  137.953  9632.41  145.290  978.638   7.0482  980.997   7.4052 -2.358032 10.22327 
1 1 1    6    6   24 o  412.694   2.1793  1703.45   17.988  1705.69   25.483  1701.22   25.394  412.964   3.0853  412.423   3.0787 0.5415955 4.358597 
1 1 1    6    6   25 o  285.535   1.6893  815.472   9.5985  814.623   14.309  816.168   12.943  285.398   2.5068  285.672   2.2653 -0.2738342 3.378691 
1 1 1    6    6   26 o  322.524   1.7559  1040.36   11.326  1040.11   16.016  1040.62   16.020  322.484   2.4832  322.563   2.4832 -0.7943726E-01 3.511738 
1 1 1    6    6   27 o  193.474   1.7109  374.337   6.3524  374.523   10.600  374.232   7.9351  193.508   2.7389  193.440   2.0510 0.6726074E-01 3.421749 
1 1 1    6    6   28 o  449.615   2.3498  2022.13   21.130  2022.32   29.865  2021.94   29.900  449.636   3.3210  449.594   3.3253 0.4180908E-01 4.699591 
1 1 1    6    6   29 o  327.800   1.8215  1075.12   11.937  1093.85   16.747  1055.77   17.019  330.705   2.5320  324.895   2.6192 5.809845 3.643019 
1 1 1    6    6   30 o  394.641   2.3615  1563.93   18.297  1590.52   23.822  1525.67   28.575  398.761   2.9870  390.521   3.6585 8.240082 4.723007 
1 1 1    6    6   31 o  183.119   1.4328  334.721   5.2160  329.630   6.9796  341.160   7.8500  181.546   1.9223  184.691   2.1252 -3.145309 2.865580 
1 1 1    6    6   32 o  111.675   1.5432  124.765   3.3795  124.885   4.3706  124.587   5.3295  111.744   1.9556  111.606   2.3877 0.1376495 3.086330 
1 1 1    6    6   33 o  346.139   2.0515  1198.51   14.200  1193.06   19.918  1204.13   20.250  345.341   2.8839  346.938   2.9184 -1.596466 4.102900 
1 1 1    6    6   34 o   59.427   1.9558   35.077   2.2969   33.779   3.0000   36.916   3.5706   58.110   2.5813   60.745   2.9390 -2.635113 3.911653 
1 1 1    6    6   35 o  134.333   1.4174  180.615   3.8052  187.631   5.3644  173.510   5.3985  136.961   1.9584  131.705   2.0495 5.256302 2.834705 
1 1 1    6    6   36 o   24.841   3.9144   6.4422   1.8585   6.5304   2.3711   6.3017   2.9929   25.103   4.8975   24.578   6.1076 0.5243206 7.828701 
1 1 1    6    6   37 o  141.371   1.2662  200.040   3.5767  203.123   4.9753  196.743   5.1454  142.500   1.7457  140.242   1.8345 2.258072 2.532372 
1 1 1    6    6   38 o  162.599   1.1856  264.648   3.8501  268.153   5.3253  260.809   5.5728  163.730   1.6263  161.469   1.7257 2.260849 2.371199 
1 1 1    6    6   39 o  194.553   1.2776  378.744   4.9698  381.617   6.9568  375.750   7.1022  195.308   1.7810  193.798   1.8324 1.509872 2.555294 
1 1 1    6    6   40 o   36.059   1.9684   12.773   1.3994   11.660   1.8045   14.452   2.2164   34.127   2.6439   37.990   2.9170 -3.863510 3.936892 
1 1 1    6    6   41 o   80.930   1.0898   65.470   1.7618   64.465   2.4239   66.595   2.5652   80.273   1.5098   81.587   1.5721 -1.313446 2.179620 
1 1 1    6    6   42 o  104.517   1.0794  108.689   2.2157  106.190   2.8586  112.450   3.5068  103.025   1.3873  106.009   1.6540 -2.983360 2.158792 
1 1 1    6    6   43 o   94.719   0.8823   89.887   1.6550   90.721   2.1976   88.795   2.5154   95.230   1.1538   94.208   1.3350 1.022530 1.764537 
1 1 1    6    6   44 o   57.514   0.9482   32.737   1.0787   30.837   1.4081   35.438   1.6783   55.517   1.2682   59.511   1.4100 -3.994411 1.896438 
1 1 1    6    6   45 f   55.073   0.9838   30.433   1.0651   30.810   1.3886   29.894   1.6600   55.492   1.2512   54.653   1.5186 0.8383598 1.967667 
1 1 1    6    6   46 f  154.227   0.9487  237.687   2.9205  232.872   3.9887  243.252   4.2880  152.548   1.3074  155.905   1.3752 -3.356873 1.897475 
1 1 1    6    6   47 o   47.549   0.9043   22.510   0.8462   22.000   1.0968   23.261   1.3302   46.890   1.1696   48.209   1.3796 -1.319107 1.808651 
1 1 1    6    6   48 o  125.979   0.8366  158.715   2.1066  155.717   2.9227  161.956   3.0392  124.742   1.1715  127.215   1.1945 -2.472649 1.673101 
1 1 1    6    6   49 o   66.021   0.7059   43.672   0.9293   44.446   1.2731   42.789   1.3597   66.649   0.9551   65.392   1.0396 1.256920 1.411751 
1 1 1    6    6   50 o  110.664   0.7669  122.591   1.6955  123.193   2.3480  121.934   2.4510  110.950   1.0581  110.378   1.1103 0.5724182 1.533745 
1 1 1    6    6   51 o   49.481   0.7110   24.560   0.7020   25.945   0.9804   23.102   1.0057   50.918   0.9627   48.044   1.0467 2.873653 1.422091 
1 1 1    6    6   52 o   40.071   0.7584   16.063   0.6009   16.001   0.7914   16.147   0.9232   39.983   0.9897   40.159   1.1494 -0.1763573 1.516824 
1 1 1    6    6   53 o   21.262   1.1320   4.5117   0.4802   4.2171   0.6518   4.8612   0.7101   20.508   1.5892   22.017   1.6126 -1.509686 2.264070 
1 1 1    6    6   54 o   25.243   0.9017   6.3844   0.4551   6.1773   0.6408   6.5952   0.6465   24.829   1.2904   25.656   1.2599 -0.8274250 1.803396 
1 1 1    6    6   55 o   42.325   0.6028   17.928   0.5102   18.240   0.7300   17.629   0.7133   42.685   0.8551   41.965   0.8499 0.7200966 1.205606 
1 1 1    6    6   56 o   97.236   0.6353   94.661   1.2354   93.532   1.7295   95.836   1.7652   96.645   0.8948   97.827   0.9022 -1.182098 1.270691 
1 1 1    6    6   57 o   69.890   0.5770   48.997   0.7948   48.432   1.2301   49.401   1.0412   69.535   0.8845   70.245   0.7411 -0.7097778 1.153998 
1 1 1    6    6   58 o   25.024   0.7094   6.2428   0.3539   6.7348   0.5271   5.8392   0.4774   25.915   1.0170   24.133   0.9892 1.782661 1.418729 
1 1 1    6    6   59 o   52.160   0.4662   27.241   0.4863   26.711   0.6845   27.781   0.6909   51.647   0.6627   52.672   0.6559 -1.024849 0.9323906 
1 1 1    6    6   60 o   35.794   0.4773   12.829   0.3416   12.532   0.4765   13.144   0.4901   35.368   0.6736   36.221   0.6765 -0.8535957 0.9546832 
1 1 1    6    6   61 o   11.523   1.0794   1.3392   0.2484   1.4272   0.3635   1.2622   0.3401   11.876   1.5306   11.169   1.5224 0.7068644 2.158784 
1 1 1    6    6   62 o   5.6305   1.4941   0.2376   0.2334   0.3502   0.3189   0.1075   0.3426   6.1223   2.1259   5.1388   2.0999 0.9835181 2.988184 
1 1 1    6    6   63 o   5.2770   1.3995   0.2108   0.2034   0.1180   0.2893   0.3016   0.2861   4.8353   1.9470   5.7188   2.0109 -0.8834829 2.799069 
1 1 1    6    6   64 o   20.084   0.4162   4.0255   0.1667   4.3590   0.2472   3.7470   0.2258   20.843   0.5930   19.325   0.5843 1.517431 0.8324983 
1 1 1    6    6   65 o   18.286   0.4367   3.3605   0.1597   3.2525   0.2252   3.4697   0.2264   17.990   0.6259   18.583   0.6091 -0.5934010 0.8733914 
1 1 1    6    6   66 f   15.659   0.4435   2.4649   0.1388   2.3429   0.1935   2.5941   0.1992   15.260   0.6342   16.059   0.6203 -0.7992554 0.8870779 
1 1 1    6    6   67 o   7.7789   0.8852   0.6228   0.1332   0.7706   0.2004   0.5059   0.1782   8.6690   1.1559   6.8888   1.3410 1.780282 1.770396 
1 1 1    6    6   68 o   7.7993   0.9630   0.6892   0.1372   0.4975   0.2209   0.8096   0.1751   6.7054   1.6553   8.8933   0.9846 -2.187917 1.926021 
1 1 1    6    6   69 o   11.360   0.6157   1.3233   0.1397   1.3785   0.1964   1.2668   0.1988   11.607   0.8462   11.112   0.8945 0.4949961 1.231339 
1 1 1    6    6   70 o   7.5498   0.7771   0.5952   0.1169   0.6702   0.1716   0.5301   0.1598   8.0005   1.0721   7.0992   1.1253 0.9012690 1.554252 
1 1 1    6    6   71 o   3.8632   1.0523   0.1232   0.1168   0.1814   0.1674   0.0681   0.1630   4.2270   1.5329   3.4993   1.4422 0.7277684 2.104673 
1 1 1    6    6   72 o   7.2493   0.9358   0.6194   0.1198   0.5139   0.2135   0.6679   0.1447   6.5280   1.6366   7.9706   0.9079 -1.442576 1.871619 
1 1 1    6    6   73 o   9.6342   0.6029   1.0170   0.1068   0.8738   0.1840   1.0897   0.1311   8.9902   1.0232   10.278   0.6380 -1.288122 1.205790 
1 1 1    6    6   74 o   5.2624   0.9684   0.3365   0.1003   0.3692   0.1656   0.3175   0.1260   5.3749   1.4900   5.1499   1.2373 0.2250137 1.936705 
1 1 1    6    6   75 o   3.2041   0.9222   0.0905   0.0943   0.0187   0.1621   0.1272   0.1159   3.0148   1.3387   3.3933   1.2687 -0.3784561 1.844400 
1 1 1    6    6   76 o   3.8623   0.8927   0.1852   0.0794   0.1487   0.1363   0.2039   0.0977   3.6102   1.3696   4.1145   1.1454 -0.5043168 1.785463 
1 1 1    6    6   77 o   2.7955   0.8159   0.0557   0.0716   0.0492   0.1221   0.0591   0.0883   2.8882   1.2225   2.7028   1.0810 0.1854222 1.631889 
1 1 1    6    6   78 o   3.0046   0.7886   0.0945   0.0634   0.0535   0.1102   0.1148   0.0775   2.8291   1.1774   3.1801   1.0495 -0.3509967 1.577230 
1 1 1    6    6   79 o   4.0955   0.6691   0.1923   0.0523   0.1914   0.0864   0.1928   0.0657   4.0275   1.0590   4.1636   0.8180 -0.1360674 1.338133 
1 1 1    6    6   80 o   3.0391   0.7470   0.0840   0.0612   0.0106   0.0832   0.1704   0.0903   2.2960   0.9916   3.7823   1.1175 -1.486318 1.493991 
1 1 1    6    6   81 o   3.2079   0.7477   0.1175   0.0559   0.1051   0.0823   0.1281   0.0761   3.0868   1.0792   3.3290   1.0350 -0.2422137 1.495345 
1 1 1    6    7    0 o  229.521   2.3555  527.201   15.284  527.201   15.284  527.201   15.284  229.521   3.3312  229.521   3.3312 0.000000 0.000000 
1 1 1    6    7    1 o  307.856   2.1905  947.971   13.487  948.148   19.100  947.795   19.048  307.884   3.1018  307.827   3.0939 0.5703735E-01 4.381039 
1 1 1    6    7    2 o  402.686   2.5430  1620.08   20.455  1660.06   29.817  1584.53   28.114  407.371   3.6597  398.000   3.5319 9.370880 5.086063 
1 1 1    6    7    3 o  399.276   2.5227  1594.72   20.145  1589.38   28.467  1600.08   28.511  398.606   3.5708  399.945   3.5644 -1.339600 5.045332 
1 1 1    6    7    4 o  183.561   1.8337  337.688   6.7114  326.960   9.7897  347.200   9.2188  180.803   2.7073  186.318   2.4739 -5.515137 3.667400 
1 1 1    6    7    5 o  343.944   2.1731  1183.37   14.944  1219.30   21.187  1147.81   21.081  349.140   3.0342  338.748   3.1116 10.39273 4.346119 
1 1 1    6    7    6 o  509.539   3.1338  2596.56   31.923  2557.96   44.401  2637.86   45.930  505.623   4.3907  513.455   4.4726 -7.831360 6.267605 
1 1 1    6    7    7 o  845.253   5.0719  7151.48   85.698  7270.64  123.512  7040.85  119.005  852.026   7.2481  838.480   7.0964 13.54565 10.14371 
1 1 1    6    7    8 o  624.081   3.7908  3897.22   47.306  3939.21   67.708  3857.18   66.121  627.361   5.3963  620.801   5.3255 6.559814 7.581558 
1 1 1    6    7    9 o  270.140   1.8667  729.825   10.084  735.851   14.379  723.992   14.147  271.237   2.6506  269.043   2.6291 2.194000 3.733376 
1 1 1    6    7   10 o  332.460   1.9387  1105.19   12.886  1118.32   18.508  1092.83   17.953  334.376   2.7675  330.544   2.7156 3.832245 3.877365 
1 1 1    6    7   11 o  138.902   1.3582  193.003   3.7721  195.971   5.3057  189.970   5.3640  139.982   1.8951  137.822   1.9460 2.160477 2.716308 
1 1 1    6    7   12 o  664.073   3.5904  4412.62   47.680  4446.03   68.065  4380.42   66.810  666.539   5.1059  661.608   5.0491 4.930969 7.180754 
1 1 1    6    7   13 o  294.663   1.7639  867.897   10.389  883.479   14.985  853.472   14.417  297.208   2.5209  292.118   2.4677 5.089783 3.527720 
1 1 1    6    7   14 o  111.832   1.4898  124.725   3.2844  127.144   5.1174  123.030   4.2830  112.751   2.2693  110.914   1.9308 1.836876 2.979552 
1 1 1    6    7   15 o  112.279   1.3606  126.083   3.0551  124.732   4.3237  127.430   4.3174  111.678   1.9358  112.880   1.9124 -1.201675 2.721108 
1 1 1    6    7   16 f  221.992   1.4831  492.305   6.5387  497.386   9.8716  488.334   8.7280  223.010   2.2133  220.973   1.9749 2.036270 2.966274 
1 1 1    6    7   17 o  319.048   1.7753  1017.00   11.318  1041.77   16.422  994.577   15.621  322.745   2.5441  315.350   2.4768 7.394531 3.550661 
1 1 1    6    7   18 o  240.619   1.5454  579.890   7.4057  589.054   10.066  569.077   10.934  242.695   2.0738  238.542   2.2919 4.152695 3.090847 
1 1 1    6    7   19 o   78.454   1.5318   61.641   2.3989   57.346   3.3967   65.914   3.3885   75.724   2.2428   81.185   2.0869 -5.460381 3.063550 
1 1 1    6    7   20 o  297.546   1.7083  884.827   10.147  894.883   14.845  876.009   13.901  299.131   2.4814  295.961   2.3485 3.169769 3.416540 
1 1 1    6    7   21 o  372.464   2.3567  1387.53   17.556  1394.46   24.870  1380.63   24.785  373.392   3.3303  371.535   3.3355 1.856415 4.713397 
1 1 1    6    7   22 o  312.647   1.9385  976.713   12.036  970.175   16.068  985.068   18.166  311.459   2.5796  313.836   2.8942 -2.376923 3.876911 
1 1 1    6    7   23 o  307.625   2.2937  949.690   13.790  931.352   21.865  961.802   17.770  305.145   3.5827  310.106   2.8651 -4.961212 4.587447 
1 1 1    6    7   24 o  189.769   1.8122  360.225   6.8752  358.169   9.8514  362.177   9.5996  189.240   2.6029  190.297   2.5223 -1.056549 3.624477 
1 1 1    6    7   25 o  447.502   2.3435  2003.01   20.974  2015.04   29.780  1991.17   29.545  448.836   3.3175  446.169   3.3110 2.666809 4.687037 
1 1 1    6    7   26 o  223.264   1.4165  499.103   6.3025  505.904   8.5930  491.184   9.2720  224.913   1.9103  221.614   2.0919 3.298309 2.832904 
1 1 1    6    7   27 o  665.933   4.1383  4441.14   55.079  4359.38   78.927  4518.76   76.900  659.942   5.9798  671.925   5.7223 -11.98273 8.276679 
1 1 1    6    7   28 o  198.209   1.2930  392.852   5.1155  392.100   7.0120  393.708   7.4794  198.007   1.7707  198.411   1.8848 -0.4046478 2.586068 
1 1 1    6    7   29 o  337.407   1.9060  1139.11   12.830  1132.36   18.789  1145.01   17.562  336.468   2.7921  338.347   2.5953 -1.879059 3.812027 
1 1 1    6    7   30 o  275.499   1.6251  759.081   8.9537  755.737   12.564  762.532   12.763  274.883   2.2854  276.116   2.3112 -1.232635 3.250299 
1 1 1    6    7   31 o  353.462   1.9856  1250.21   13.968  1254.72   18.860  1244.74   20.788  354.172   2.6625  352.751   2.9465 1.421326 3.971262 
1 1 1    6    7   32 o  182.723   1.4097  333.934   5.1517  334.706   7.2963  333.166   7.2750  182.934   1.9943  182.512   1.9930 0.4212799 2.819418 
1 1 1    6    7   33 o  330.849   1.9760  1094.89   13.070  1089.61   18.203  1100.51   18.776  330.028   2.7578  331.671   2.8305 -1.642975 3.951917 
1 1 1    6    7   34 o  134.470   1.2226  180.861   3.2858  181.059   4.5666  180.649   4.7314  134.546   1.6970  134.393   1.7603 0.1533661 2.445102 
1 1 1    6    7   35 o   48.800   2.0174   23.722   1.9426   23.193   2.5344   24.476   3.0247   48.146   2.6320   49.455   3.0581 -1.309116 4.034756 
1 1 1    6    7   36 o  403.382   2.2111  1628.57   17.836  1620.56   25.003  1636.86   25.451  402.375   3.1069  404.389   3.1469 -2.013306 4.422189 
1 1 1    6    7   37 o   63.231   1.6247   39.995   2.0514   39.851   2.8208   40.156   2.9886   63.111   2.2348   63.350   2.3588 -0.2393799 3.249334 
1 1 1    6    7   38 o   56.853   1.4184   32.650   1.5791   34.011   2.0597   30.710   2.4595   58.307   1.7663   55.399   2.2198 2.908253 2.836797 
1 1 1    6    7   39 o  198.583   1.2161  394.531   4.8295  401.213   6.8448  387.908   6.8153  200.258   1.7090  196.909   1.7306 3.349609 2.432191 
1 1 1    6    7   40 o  152.904   1.0337  233.884   3.1583  233.887   4.3737  233.880   4.5656  152.906   1.4302  152.902   1.4930 0.4440308E-02 2.067481 
1 1 1    6    7   41 o  118.195   0.9806  140.049   2.3109  144.070   3.1739  135.513   3.3712  120.007   1.3224  116.384   1.4483 3.622803 1.961218 
1 1 1    6    7   42 o   64.882   0.9830   42.037   1.2613   41.593   1.6596   42.645   1.9407   64.479   1.2869   65.284   1.4864 -0.8054199 1.966077 
1 1 1    6    7   43 f   76.166   0.8824   58.045   1.3337   58.084   1.7786   57.995   2.0157   76.197   1.1671   76.135   1.3238 0.6247711E-01 1.764817 
1 1 1    6    7   44 o   85.767   0.8216   73.707   1.4004   74.655   1.8840   72.538   2.0933   86.386   1.0905   85.148   1.2292 1.238029 1.643197 
1 1 1    6    7   45 o   38.670   1.1778   14.899   0.9008   14.515   1.1817   15.432   1.3918   38.081   1.5516   39.260   1.7725 -1.178761 2.355655 
1 1 1    6    7   46 o   92.297   0.8109   85.351   1.4912   86.651   2.0317   83.834   2.1955   93.062   1.0916   91.532   1.1993 1.530251 1.621718 
1 1 1    6    7   47 o  110.919   0.8252  122.972   1.8230  121.627   2.4620  124.604   2.7123  110.251   1.1165  111.587   1.2153 -1.335182 1.650351 
1 1 1    6    7   48 o   32.736   1.1800   10.704   0.7451   10.623   0.9353   10.844   1.2325   32.574   1.4357   32.898   1.8732 -0.3237190 2.360085 
1 1 1    6    7   49 o   42.127   0.9075   17.937   0.7428   18.532   0.9529   17.015   1.1857   43.032   1.1072   41.223   1.4382 1.809376 1.815044 
1 1 1    6    7   50 o   26.169   1.3698   7.0304   0.6779   7.4145   0.8456   6.3396   1.1341   27.206   1.5540   25.132   2.2562 2.073517 2.739598 
1 1 1    6    7   51 o   87.924   0.7033   77.375   1.2349   77.438   1.7007   77.305   1.7960   87.964   0.9667   87.885   1.0218 0.7917786E-01 1.406654 
1 1 1    6    7   52 o   18.030   1.3755   3.2759   0.4939   3.5583   0.6909   2.9807   0.7064   18.832   1.8344   17.229   2.0501 1.603170 2.750999 
1 1 1    6    7   53 o  111.396   0.7302  124.210   1.6258  123.402   2.2553  125.083   2.3458  111.021   1.0157  111.770   1.0494 -0.7489090 1.460421 
1 1 1    6    7   54 o   89.492   0.6582   80.140   1.1738   79.713   1.5913   80.650   1.7385   89.235   0.8916   89.749   0.9685 -0.5139160 1.316433 
1 1 1    6    7   55 o   25.698   0.8183   6.6060   0.4194   7.3133   0.6064   5.9573   0.5808   27.015   1.1224   24.380   1.1911 2.635927 1.636567 
1 1 1    6    7   56 o   41.068   0.6403   16.956   0.5213   16.374   0.7840   17.417   0.6979   40.430   0.9695   41.707   0.8366 -1.276989 1.280610 
1 1 1    6    7   57 o   21.641   0.8220   4.6790   0.3549   4.9728   0.5247   4.4313   0.4819   22.263   1.1785   21.018   1.1463 1.245081 1.644029 
1 1 1    6    7   58 o   27.890   0.5613   7.8002   0.3126   7.6497   0.4527   7.9372   0.4320   27.631   0.8193   28.149   0.7674 -0.5177555 1.122545 
1 1 1    6    7   59 o   12.743   1.2882   1.6052   0.3117   1.5300   0.3807   1.7581   0.5429   12.320   1.5452   13.166   2.0617 -0.8458271 2.576438 
1 1 1    6    7   60 f   17.926   0.6861   3.2433   0.2445   3.0443   0.3590   3.4154   0.3339   17.406   1.0312   18.446   0.9052 -1.040503 1.372121 
1 1 1    6    7   61 o   31.653   0.3788   10.035   0.2398   9.9269   0.3381   10.144   0.3401   31.482   0.5370   31.824   0.5343 -0.3424110 0.7575365 
1 1 1    6    7   62 o   8.6905   1.1664   0.7904   0.1972   0.6248   0.2780   0.9582   0.2799   7.6631   1.8353   9.7180   1.4401 -2.054879 2.332850 
1 1 1    6    7   63 o   13.369   0.6676   1.8098   0.1776   1.6535   0.2561   1.9546   0.2466   12.804   1.0000   13.934   0.8848 -1.130016 1.335267 
1 1 1    6    7   64 o   12.369   0.6338   1.5513   0.1559   1.4024   0.2243   1.6906   0.2170   11.785   0.9516   12.953   0.8375 -1.168797 1.267686 
1 1 1    6    7   65 o   22.152   0.3156   4.8681   0.1377   4.6350   0.1782   5.2143   0.2171   21.504   0.4143   22.799   0.4761 -1.295803 0.6311480 
1 1 1    6    7   66 o   16.030   0.5639   2.5901   0.1790   2.5496   0.2364   2.6446   0.2741   15.894   0.7436   16.165   0.8479 -0.2709866 1.127752 
1 1 1    6    7   67 o   14.538   0.5389   2.1597   0.1531   2.2464   0.1987   2.0333   0.2399   14.920   0.6660   14.156   0.8474 0.7643833 1.077817 
1 1 1    6    7   68 o   11.796   0.6492   1.4404   0.1475   1.4905   0.1871   1.3581   0.2396   12.109   0.7726   11.482   1.0434 0.6266737 1.298345 
1 1 1    6    7   69 o   6.5492   1.0241   0.4805   0.1338   0.5931   0.1827   0.3502   0.1966   7.5103   1.2164   5.5882   1.6478 1.922052 2.048192 
1 1 1    6    7   70 o   9.7392   0.9421   1.0947   0.1525   0.8937   0.2862   1.1744   0.1802   8.8102   1.6842   10.668   0.8445 -1.857969 1.884130 
1 1 1    6    7   71 o   4.0418   1.1537   0.1273   0.1414   0.0937   0.2366   0.1460   0.1763   4.0691   1.7111   4.0145   1.5480 0.5459452E-01 2.307390 
1 1 1    6    7   72 o   4.1253   1.1065   0.1717   0.1248   0.1362   0.2060   0.1923   0.1570   4.0488   1.6377   4.2019   1.4883 -0.1530352 2.212915 
1 1 1    6    7   73 o   4.6924   1.0016   0.2778   0.1134   0.1061   0.1856   0.3800   0.1432   3.7015   1.5335   5.6833   1.2888 -1.981795 2.003165 
1 1 1    6    7   74 o   3.7041   0.9971   0.1519   0.0999   0.1692   0.1639   0.1417   0.1260   3.8460   1.4907   3.5623   1.3248 0.2836540 1.994282 
1 1 1    6    7   75 o   3.5497   0.8606   0.1398   0.0900  -0.0632   0.1547   0.2436   0.1106   2.6398   1.2245   4.4595   1.2096 -1.819660 1.721213 
1 1 1    6    7   76 o   3.8724   0.8467   0.1909   0.0770   0.0974   0.1331   0.2380   0.0945   3.2509   1.3158   4.4939   1.0660 -1.242969 1.693431 
1 1 1    6    7   77 o   3.3182   0.8126   0.1238   0.0697   0.0587   0.1068   0.1722   0.0921   2.8392   1.1685   3.7972   1.1297 -0.9579942 1.625265 
1 1 1    6    7   78 o   2.3438   0.7332  -0.0068   0.0662   0.0195   0.1059  -0.0237   0.0849   2.5816   1.1168   2.1061   0.9504 0.4754772 1.466484 
1 1 1    6    7   79 o   2.7221   0.7348   0.0688   0.0568   0.0339   0.0905   0.0916   0.0731   2.5309   1.0609   2.9132   1.0171 -0.3822992 1.469650 
1 1 1    6    7   80 o   4.2935   0.5796   0.2243   0.0445   0.1465   0.0768   0.2636   0.0546   3.5440   1.0249   5.0431   0.5416 -1.499071 1.159220 
1 1 1    6    7   81 o   4.2059   0.5347   0.1933   0.0424   0.1880   0.0691   0.1964   0.0536   4.0820   0.8717   4.3299   0.6193 -0.2478218 1.069350 
1 1 1    6    8    0 o   77.383   2.0682   60.146   4.5126   60.146   4.5126   60.146   4.5126   77.383   2.9248   77.383   2.9248 0.000000 0.000000 
1 1 1    6    8    1 o  679.162   4.7481  4618.73   64.495  4630.82   91.263  4606.67   91.155  680.050   6.7100  678.273   6.7196 1.776855 9.496215 
1 1 1    6    8    2 o  323.949   2.5977  1050.29   16.732  1053.99   22.498  1045.71   25.028  324.594   3.4655  323.303   3.8707 1.290894 5.195385 
1 1 1    6    8    3 o   61.168   2.6290   37.698   3.1844   39.710   4.2858   35.218   4.7580   63.005   3.4012   59.331   4.0097 3.674545 5.257923 
1 1 1    6    8    4 o   99.077   1.8223   97.472   3.5858   92.584   4.7504  103.946   5.4667   96.212   2.4687  101.943   2.6813 -5.731171 3.644693 
1 1 1    6    8    5 o  124.085   1.6695  154.360   4.1302  159.511   5.6795  148.579   6.0170  126.288   2.2486  121.882   2.4684 4.406281 3.339063 
1 1 1    6    8    6 o  379.239   2.1716  1438.60   16.471  1442.98   23.352  1434.27   23.235  379.812   3.0741  378.665   3.0681 1.147186 4.343174 
1 1 1    6    8    7 o  141.447   1.3742  200.096   3.8873  200.325   5.4752  199.863   5.5200  141.528   1.9343  141.365   1.9524 0.1634827 2.748344 
1 1 1    6    8    8 o  551.367   2.8787  3041.17   31.741  3065.77   45.266  3017.38   44.521  553.559   4.0887  549.175   4.0534 4.383850 5.757390 
1 1 1    6    8    9 o  518.240   2.7189  2686.83   28.181  2681.23   39.738  2692.50   39.970  517.697   3.8380  518.782   3.8523 -1.085266 5.437824 
1 1 1    6    8   10 o  471.114   2.4917  2218.25   23.460  2268.68   33.988  2172.35   32.421  476.221   3.5685  466.006   3.4786 10.21536 4.983468 
1 1 1    6    8   11 o  490.569   2.5830  2406.95   25.338  2432.40   36.238  2382.62   35.442  493.103   3.6745  488.034   3.6311 5.069672 5.165922 
1 1 1    6    8   12 o  410.125   2.2040  1682.03   18.074  1701.96   25.872  1663.03   25.261  412.497   3.1361  407.752   3.0976 4.744385 4.407908 
1 1 1    6    8   13 o  288.620   1.6685  831.959   9.6215  857.727   13.998  808.885   13.247  292.850   2.3900  284.391   2.3289 8.459259 3.337090 
1 1 1    6    8   14 o  236.337   1.5422  558.537   7.2876  555.614   10.180  561.610   10.437  235.703   2.1595  236.971   2.2023 -1.267990 3.084377 
1 1 1    6    8   15 o  376.046   2.1994  1414.46   16.523  1412.61   23.930  1416.14   22.843  375.809   3.1837  376.282   3.0353 -0.4729004 4.398781 
1 1 1    6    8   16 o  279.323   1.6183  780.311   9.0403  784.472   12.763  776.121   12.807  280.071   2.2785  278.576   2.2987 1.494873 3.236580 
1 1 1    6    8   17 o  432.197   2.4262  1867.42   20.827  1860.69   27.840  1875.97   31.387  431.319   3.2273  433.075   3.6237 -1.756561 4.852450 
1 1 1    6    8   18 o  377.310   2.0394  1423.83   15.389  1426.79   21.739  1420.86   21.789  377.703   2.8778  376.917   2.8904 0.7858582 4.078715 
1 1 1    6    8   19 o  448.828   2.5029  2013.46   22.311  2003.06   29.805  2026.72   33.649  447.516   3.3300  450.141   3.7376 -2.625336 5.005873 
1 1 1    6    8   20 o  465.686   2.5117  2168.67   23.363  2177.08   33.947  2161.09   32.203  466.541   3.6382  464.830   3.4639 1.711029 5.023444 
1 1 1    6    8   21 o  500.999   3.4238  2503.86   32.722  2487.38   40.517  2534.76   55.490  498.665   4.0626  503.332   5.5122 -4.667053 6.847554 
1 1 1    6    8   22 o  327.053   1.7980  1069.72   11.761  1077.88   16.698  1061.69   16.566  328.290   2.5432  325.816   2.5423 2.474548 3.595997 
1 1 1    6    8   23 o   68.954   2.2065   47.508   3.0245   47.985   4.5442   47.128   4.0525   69.263   3.2804   68.644   2.9518 0.6195755 4.412944 
1 1 1    6    8   24 o  368.877   2.2104  1362.00   16.227  1350.88   24.125  1371.19   21.930  367.496   3.2824  370.259   2.9614 -2.762238 4.420843 
1 1 1    6    8   25 o  478.534   2.3928  2290.61   22.901  2292.15   32.397  2289.07   32.377  478.694   3.3839  478.373   3.3840 0.3218384 4.785626 
1 1 1    6    8   26 o  587.251   2.8990  3449.85   34.045  3474.66   48.525  3425.79   47.779  589.330   4.1170  585.172   4.0825 4.157227 5.797915 
1 1 1    6    8   27 o  180.581   1.6553  327.723   5.7257  331.734   7.1583  320.599   9.5400  182.126   1.9652  179.035   2.6643 3.090683 3.310648 
1 1 1    6    8   28 o  313.685   2.1888  985.367   13.644  974.253   20.426  994.322   18.335  312.081   3.2725  315.290   2.9076 -3.208527 4.377608 
1 1 1    6    8   29 o  182.637   1.4611  333.600   5.2968  333.680   7.9973  333.537   7.0697  182.655   2.1892  182.619   1.9357 0.3611755E-01 2.922208 
1 1 1    6    8   30 o  441.084   2.2088  1946.25   19.486  1944.23   27.490  1948.30   27.623  440.854   3.1179  441.314   3.1297 -0.4606323 4.417682 
1 1 1    6    8   31 o  115.009   1.2951  132.243   2.9773  130.934   4.1338  133.655   4.2918  114.418   1.8065  115.600   1.8563 -1.182129 2.590204 
1 1 1    6    8   32 o  336.837   2.0497  1134.75   13.778  1139.86   20.187  1130.30   18.851  337.542   2.9903  336.133   2.8041 1.408966 4.099379 
1 1 1    6    8   33 o   49.077   1.7029   24.093   1.6714   24.040   2.3510   24.147   2.3766   49.022   2.3979   49.131   2.4187 -0.1081619 3.405866 
1 1 1    6    8   34 o  198.753   1.2983  394.601   5.1461  401.906   7.5986  388.411   6.9944  200.449   1.8954  197.058   1.7747 3.390549 2.596546 
1 1 1    6    8   35 o  112.664   0.9843  127.439   2.1847  129.888   2.8683  124.055   3.3716  113.960   1.2585  111.368   1.5137 2.591820 1.968517 
1 1 1    6    8   36 o  136.010   1.1487  184.815   3.0834  183.683   4.0395  186.395   4.7730  135.514   1.4904  136.505   1.7483 -0.9907074 2.297360 
1 1 1    6    8   37 o  140.712   1.0713  198.089   3.0085  198.606   4.1256  197.501   4.3967  140.910   1.4639  140.514   1.5645 0.3950806 2.142582 
1 1 1    6    8   38 f  171.460   1.3095  294.248   4.4832  296.238   6.1784  292.034   6.5153  172.075   1.7953  170.845   1.9068 1.230347 2.618937 
1 1 1    6    8   39 o  162.045   1.0756  262.293   3.4780  257.108   4.7425  268.325   5.1159  160.317   1.4791  163.773   1.5619 -3.456375 2.151110 
1 1 1    6    8   40 o   29.220   2.0670   8.6488   1.1864   9.1447   1.5657   7.9800   1.8183   30.220   2.5904   28.220   3.2216 2.000299 4.133914 
1 1 1    6    8   41 o   82.427   0.9278   68.091   1.5215   69.224   2.0590   66.729   2.2582   83.185   1.2376   81.669   1.3825 1.516701 1.855509 
1 1 1    6    8   42 o  185.306   1.1472  343.588   4.2499  345.305   6.1094  341.978   5.9159  185.753   1.6445  184.859   1.6001 0.8932190 2.294479 
1 1 1    6    8   43 o  178.846   1.1362  319.988   4.0602  317.277   5.6079  322.976   5.8863  178.053   1.5748  179.639   1.6384 -1.586212 2.272483 
1 1 1    6    8   44 f   17.826   2.6460   3.4599   0.9075   4.1540   1.1682   2.4036   1.4411   20.351   2.8702   15.301   4.4460 5.050509 5.291995 
1 1 1    6    8   45 o   76.948   0.8223   59.033   1.2514   57.879   1.6438   60.625   1.9301   76.060   1.0806   77.837   1.2398 -1.777138 1.644631 
1 1 1    6    8   46 o   15.003   2.6648   2.4579   0.8071   2.9730   1.0341   1.6552   1.2909   16.931   3.1713   13.076   4.2834 3.854410 5.329610 
1 1 1    6    8   47 o  107.847   0.8731  116.362   1.8629  116.121   2.4598  116.686   2.8529  107.723   1.1417  107.972   1.3211 -0.2493057 1.746106 
1 1 1    6    8   48 o   30.115   1.2606   9.1555   0.7382   9.3953   0.9464   8.7830   1.1795   30.630   1.5449   29.601   1.9923 1.029131 2.521125 
1 1 1    6    8   49 o   18.705   1.8929   3.5434   0.6818   3.6217   0.8608   3.4116   1.1170   18.998   2.2656   18.413   3.0331 0.5849171 3.785842 
1 1 1    6    8   50 o   28.209   1.1866   7.9656   0.6557   7.9289   0.8450   8.0211   1.0396   28.133   1.5017   28.284   1.8377 -0.1505928 2.373249 
1 1 1    6    8   51 o  166.738   1.0048  278.437   3.3492  275.599   4.6542  281.484   4.8234  165.861   1.4030  167.615   1.4388 -1.753601 2.009666 
1 1 1    6    8   52 o   42.433   0.7059   17.991   0.5985   17.258   0.8244   18.808   0.8703   41.521   0.9927   43.345   1.0039 -1.824272 1.411829 
1 1 1    6    8   53 o  118.824   0.7685  141.092   1.8219  137.339   2.4783  145.507   2.6876  117.112   1.0581  120.535   1.1149 -3.423340 1.537022 
1 1 1    6    8   54 o   31.851   0.6787   10.161   0.4320   10.094   0.6218   10.224   0.6007   31.748   0.9793   31.954   0.9400 -0.2055035 1.357435 
1 1 1    6    8   55 o   46.526   0.5311   21.669   0.4935   21.704   0.6806   21.631   0.7167   46.566   0.7308   46.485   0.7709 0.8141708E-01 1.062241 
1 1 1    6    8   56 o   66.465   0.5132   44.197   0.6811   43.766   0.9347   44.685   0.9945   66.122   0.7068   66.808   0.7443 -0.6862411 1.026415 
1 1 1    6    8   57 o   14.266   1.1152   2.0724   0.3140   1.7198   0.4503   2.4060   0.4380   13.063   1.7235   15.470   1.4157 -2.407537 2.230428 
1 1 1    6    8   58 o   20.025   0.6838   4.0167   0.2735   4.1074   0.3988   3.9361   0.3758   20.237   0.9854   19.812   0.9485 0.4242573 1.367699 
1 1 1    6    8   59 o   87.269   0.5323   76.291   0.9281   75.630   1.2796   77.023   1.3480   86.874   0.7365   87.663   0.7689 -0.7882004 1.064685 
1 1 1    6    8   60 o   5.8996   1.4785   0.3012   0.2206   0.3997   0.3216   0.2137   0.3032   6.4130   2.1379   5.3862   2.0430 1.026766 2.957096 
1 1 1    6    8   61 f   8.4891   1.3440   0.8547   0.2223   1.0693   0.2714   0.4171   0.3876   10.286   1.3193   6.6925   2.3420 3.593102 2.688036 
1 1 1    6    8   62 o   31.938   0.4981   10.264   0.3173   10.992   0.4455   9.5133   0.4522   33.096   0.6730   30.779   0.7345 2.316919 0.9962177 
1 1 1    6    8   63 o   19.237   0.6345   3.7358   0.2383   3.7629   0.3061   3.6941   0.3796   19.342   0.7913   19.132   0.9920 0.2093868 1.268999 
1 1 1    6    8   64 o   20.202   0.5559   4.1058   0.2222   4.0692   0.2932   4.1553   0.3408   20.107   0.7290   20.298   0.8395 -0.1903572 1.111860 
1 1 1    6    8   65 f   11.630   0.9710   1.4471   0.2104   1.5761   0.2622   1.2136   0.3527   12.453   1.0526   10.807   1.6319 1.646210 1.941960 
1 1 1    6    8   66 o   23.889   0.3803   5.7323   0.1756   5.7191   0.2215   5.7546   0.2882   23.868   0.4641   23.910   0.6026 -0.4195023E-01 0.7605990 
1 1 1    6    8   67 o   10.132   0.7948   1.0606   0.1602   1.1189   0.2197   0.9944   0.2341   10.448   1.0513   9.8153   1.1924 0.6324568 1.589672 
1 1 1    6    8   68 o   4.9802   1.2491   0.2505   0.1580   0.3053   0.2081   0.1760   0.2428   5.3064   1.7197   4.6540   1.8120 0.6524801 2.498147 
1 1 1    6    8   69 o   10.356   0.6760   1.1300   0.1341   1.1886   0.1700   1.0334   0.2182   10.774   0.7890   9.9383   1.0979 0.8358536 1.352039 
1 1 1    6    8   70 o   4.7316   1.1402   0.2465   0.1345   0.3198   0.1739   0.1376   0.2120   5.2785   1.5480   4.1847   1.6745 1.093728 2.280344 
1 1 1    6    8   71 o   9.7040   0.6016   1.0004   0.1140   1.0975   0.1510   0.8719   0.1737   10.313   0.7322   9.0946   0.9548 1.218884 1.203257 
1 1 1    6    8   72 o   16.585   0.4228   2.9032   0.1278   2.6102   0.2280   3.0374   0.1543   15.865   0.7186   17.305   0.4458 -1.440346 0.8456810 
1 1 1    6    8   73 o   3.1688   0.9735   0.0331   0.1122   0.0538   0.1799   0.0200   0.1434   3.3754   1.4578   2.9622   1.2908 0.4132252 1.947098 
1 1 1    6    8   74 o   5.9014   0.8202   0.4444   0.0918   0.2716   0.1424   0.5675   0.1202   4.5745   1.4141   7.2283   0.8313 -2.653849 1.640348 
1 1 1    6    8   75 o   3.3522   0.8972   0.1161   0.0873   0.0395   0.1320   0.1755   0.1163   2.9055   1.2517   3.7988   1.2858 -0.8933089 1.794488 
1 1 1    6    8   76 o   5.3674   0.7510   0.3239   0.0754   0.3876   0.1264   0.2886   0.0940   5.7104   1.1467   5.0244   0.9702 0.6859684 1.502036 
1 1 1    6    8   77 o   3.2177   0.8078   0.1159   0.0658   0.0898   0.1032   0.1337   0.0853   3.0430   1.1823   3.3923   1.1012 -0.3492751 1.615679 
1 1 1    6    8   78 o   2.2633   0.6967   0.0024   0.0601  -0.0392   0.0951   0.0300   0.0775   2.1523   0.9829   2.3743   0.9877 -0.2220614 1.393464 
1 1 1    6    8   79 o   3.4885   0.6416   0.1491   0.0524   0.0377   0.0878   0.2107   0.0652   2.5340   1.0524   4.4429   0.7342 -1.908865 1.283204 
1 1 1    6    8   80 o   2.0234   0.6183  -0.0011   0.0476  -0.0463   0.0746   0.0298   0.0617   1.8482   0.8547   2.1986   0.8936 -0.3503261 1.236559 
1 1 1    6    8   81 o   2.4965   0.6861   0.0506   0.0496   0.0731   0.0719   0.0301   0.0685   2.7141   1.0027   2.2789   0.9366 0.4351418 1.372104 
1 1 1    6    9    0 o  744.062   4.4906  5540.75   94.490  5540.75   94.490  5540.75   94.490  744.062   6.3506  744.062   6.3506 0.000000 0.000000 
1 1 1    6    9    1 o  311.262   1.9666  968.645   12.238  983.385   17.598  954.840   17.030  313.554   2.8062  308.971   2.7560 4.583099 3.933169 
1 1 1    6    9    2 o  173.559   1.5658  301.290   5.4346  299.720   7.7346  302.821   7.6378  173.112   2.2340  174.005   2.1947 -0.8937836 3.131681 
1 1 1    6    9    3 o  167.550   1.4087  280.639   4.7184  284.528   6.7966  277.020   6.5556  168.670   2.0148  166.430   1.9695 2.239777 2.817462 
1 1 1    6    9    4 o  228.027   1.5447  519.912   7.0429  525.182   10.097  514.917   9.8289  229.153   2.2030  226.902   2.1659 2.250153 3.089416 
1 1 1    6    9    5 o  209.350   1.7522  438.425   7.3351  444.357   10.328  432.387   10.419  210.780   2.4500  207.921   2.5056 2.859299 3.504343 
1 1 1    6    9    6 o  107.622   1.6827  115.782   3.6042  115.235   4.8573  116.453   5.3763  107.340   2.2626  107.904   2.4912 -0.5640030 3.365354 
1 1 1    6    9    7 o  516.353   2.7810  2665.81   28.668  2692.10   41.914  2642.71   39.296  518.738   4.0400  513.969   3.8228 4.768372 5.561997 
1 1 1    6    9    8 o  472.717   2.5032  2234.87   23.661  2213.52   33.048  2257.33   33.891  470.402   3.5127  475.033   3.5673 -4.630371 5.006429 
1 1 1    6    9    9 f  611.381   3.1705  3739.53   38.765  3763.82   55.184  3715.87   54.468  613.339   4.4987  609.422   4.4688 3.917236 6.341010 
1 1 1    6    9   10 o  553.368   2.8892  3063.29   31.975  3078.13   45.437  3048.74   45.006  554.695   4.0957  552.041   4.0763 2.653259 5.778473 
1 1 1    6    9   11 o  769.781   3.7811  5929.41   58.211  5910.59   82.036  5948.49   82.613  768.552   5.3370  771.010   5.3574 -2.458374 7.562137 
1 1 1    6    9   12 o  137.675   1.3882  189.313   3.8041  192.018   5.6837  187.118   5.1199  138.564   2.0509  136.786   1.8715 1.778244 2.776494 
1 1 1    6    9   13 o  335.399   1.8805  1123.48   12.530  1138.67   18.904  1111.58   16.734  337.415   2.8012  333.382   2.5097 4.032684 3.761076 
1 1 1    6    9   14 o  371.001   2.0332  1376.74   15.024  1375.42   22.275  1377.84   20.351  370.836   3.0034  371.167   2.7414 -0.3317261 4.066398 
1 1 1    6    9   15 o  272.335   1.5342  741.721   8.3564  742.417   11.832  741.029   11.804  272.462   2.1713  272.207   2.1681 0.2545776 3.068423 
1 1 1    6    9   16 o  214.173   1.3421  458.705   5.7487  461.494   8.1682  455.967   8.0921  214.818   1.9012  213.528   1.8949 1.290100 2.684220 
1 1 1    6    9   17 o  811.330   4.1756  6581.36   67.382  6540.26   90.520  6632.43  100.911  808.515   5.5979  814.145   6.1974 -5.630432 8.351295 
1 1 1    6    9   18 o  433.571   2.4321  1882.26   21.027  1908.76   28.765  1851.85   30.814  436.855   3.2922  430.287   3.5806 6.568268 4.864117 
1 1 1    6    9   19 o  200.104   1.3866  400.409   5.5452  399.559   7.6918  401.329   8.0015  199.883   1.9241  200.325   1.9971 -0.4417572 2.773200 
1 1 1    6    9   20 o  460.126   2.7609  2118.27   25.379  2106.12   36.717  2129.39   35.118  458.860   4.0009  461.393   3.8056 -2.533295 5.521794 
1 1 1    6    9   21 o  651.937   3.2121  4251.89   41.882  4259.26   59.342  4244.58   59.117  652.499   4.5473  651.374   4.5379 1.124695 6.424224 
1 1 1    6    9   22 o  128.215   1.6597  164.375   4.2461  163.898   5.8057  164.923   6.2262  128.016   2.2676  128.414   2.4243 -0.3987274 3.319480 
1 1 1    6    9   23 o  217.785   1.3887  473.833   6.0223  479.706   8.9703  469.014   8.1258  219.011   2.0479  216.558   1.8761 2.452728 2.777375 
1 1 1    6    9   24 o   89.376   1.5059   79.773   2.6899   83.383   3.8916   76.470   3.7222   91.309   2.1310   87.442   2.1284 3.866982 3.011840 
1 1 1    6    9   25 o  375.139   1.9279  1407.06   14.460  1388.66   20.145  1426.62   20.768  372.611   2.7032  377.668   2.7494 -5.057495 3.855718 
1 1 1    6    9   26 o  120.439   1.2837  144.835   3.0802  147.653   4.5801  142.508   4.1619  121.507   1.8847  119.371   1.7433 2.135132 2.567336 
1 1 1    6    9   27 o  309.050   1.7978  955.932   11.070  962.777   15.048  947.858   16.344  310.260   2.4251  307.841   2.6546 2.418488 3.595559 
1 1 1    6    9   28 o  178.318   1.6745  318.029   5.9661  318.109   8.6287  317.956   8.2583  178.339   2.4192  178.298   2.3159 0.4161072E-01 3.348984 
1 1 1    6    9   29 o  295.996   1.5756  876.268   9.3270  881.183   13.244  871.431   13.138  296.820   2.2310  295.173   2.2254 1.646912 3.151136 
1 1 1    6    9   30 o  223.387   1.4055  498.018   6.2410  508.658   9.4031  489.640   8.3438  225.513   2.0848  221.261   1.8855 4.252182 2.810992 
1 1 1    6    9   31 o  277.822   1.7256  772.985   9.5402  762.777   14.173  781.442   12.900  276.139   2.5663  279.506   2.3077 -3.366882 3.451299 
1 1 1    6    9   32 o  624.912   3.2152  3908.14   39.985  3893.02   53.875  3926.68   59.660  623.604   4.3196  626.221   4.7635 -2.616577 6.430423 
1 1 1    6    9   33 o  402.489   2.0627  1621.38   16.595  1633.51   23.129  1608.51   23.823  404.045   2.8622  400.933   2.9710 3.112030 4.125373 
1 1 1    6    9   34 o  185.962   1.2818  346.050   4.6803  346.598   6.0693  345.246   7.3515  186.149   1.6302  185.775   1.9786 0.3741913 2.563685 
1 1 1    6    9   35 o  202.811   1.1462  411.464   4.6485  413.593   6.5300  409.277   6.6188  203.343   1.6056  202.278   1.6361 1.064774 2.292337 
1 1 1    6    9   36 f   42.448   1.3978   18.055   1.1843   16.770   1.6786   19.328   1.6710   40.942   2.0500   43.954   1.9009 -3.012814 2.795656 
1 1 1    6    9   37 o  201.455   1.1388  406.094   4.5866  401.840   6.5599  410.162   6.4153  200.421   1.6365  202.489   1.5841 -2.067322 2.277639 
1 1 1    6    9   38 o  185.806   1.3148  344.404   4.8140  339.574   6.2700  351.340   7.5135  184.232   1.7017  187.379   2.0049 -3.147339 2.629695 
1 1 1    6    9   39 o   93.202   0.9882   86.694   1.8376   84.146   2.4991   89.693   2.7115   91.715   1.3624   94.688   1.4318 -2.972763 1.976441 
1 1 1    6    9   40 o  213.810   1.3260  457.553   5.6697  459.971   7.9723  455.080   8.0649  214.383   1.8594  213.237   1.8911 1.145813 2.652049 
1 1 1    6    9   41 o   36.469   1.5758   13.301   1.1325   13.217   1.4781   13.419   1.7624   36.335   2.0340   36.603   2.4074 -0.2681313 3.151662 
1 1 1    6    9   42 o   79.525   1.0201   63.271   1.6223   64.352   2.3125   62.222   2.2765   80.195   1.4418   78.856   1.4434 1.338654 2.040153 
1 1 1    6    9   43 o   67.361   0.9437   45.562   1.2607   46.733   1.6896   44.092   1.8934   68.343   1.2361   66.379   1.4262 1.964531 1.887345 
1 1 1    6    9   44 o   44.722   1.1265   20.009   0.9894   19.956   1.2824   20.086   1.5552   44.653   1.4359   44.791   1.7361 -0.1374474 2.252992 
1 1 1    6    9   45 o   54.132   0.9316   29.478   0.9933   30.264   1.3065   28.400   1.5292   54.996   1.1878   53.268   1.4354 1.727970 1.863146 
1 1 1    6    9   46 o   75.590   0.8330   57.027   1.2435   56.246   1.6291   58.117   1.9249   74.976   1.0864   76.204   1.2630 -1.228630 1.665958 
1 1 1    6    9   47 o   26.217   1.4500   6.8982   0.7459   6.9319   0.9666   6.8486   1.1725   26.303   1.8375   26.132   2.2435 0.1709862 2.899960 
1 1 1    6    9   48 o   50.929   0.8222   26.086   0.8254   26.745   1.0869   25.187   1.2687   51.697   1.0512   50.160   1.2646 1.536846 1.644455 
1 1 1    6    9   49 o   69.802   0.7088   48.814   0.9852   49.358   1.3360   48.166   1.4585   70.231   0.9511   69.373   1.0512 0.8581848 1.417657 
1 1 1    6    9   50 o   30.011   1.0115   8.8158   0.5923   8.1485   0.7475   9.9413   0.9708   28.524   1.3104   31.497   1.5412 -2.973112 2.022915 
1 1 1    6    9   51 o   51.658   0.6594   26.783   0.6710   27.151   0.8792   26.270   1.0383   52.088   0.8439   51.228   1.0134 0.8602257 1.318825 
1 1 1    6    9   52 o   85.886   0.6118   73.857   1.0502   74.673   1.4626   72.990   1.5089   86.378   0.8466   85.395   0.8835 0.9821777 1.223655 
1 1 1    6    9   53 o   86.516   0.6047   74.804   1.0439   73.240   1.4224   76.628   1.5367   85.541   0.8314   87.492   0.8782 -1.951340 1.209339 
1 1 1    6    9   54 o   77.534   0.8218   60.639   1.2576   57.626   1.9143   62.928   1.6681   75.813   1.2625   79.255   1.0524 -3.442444 1.643602 
1 1 1    6    9   55 o   44.286   0.5805   19.224   0.4796   20.775   0.8636   18.533   0.5768   45.542   0.9481   43.031   0.6702 2.510082 1.161065 
1 1 1    6    9   56 o   33.694   0.4725   11.363   0.3157   11.382   0.4791   11.348   0.4197   33.717   0.7104   33.672   0.6233 0.4489517E-01 0.9450747 
1 1 1    6    9   57 o   50.116   0.5111   25.082   0.5080   24.620   0.6733   25.694   0.7740   49.585   0.6789   50.646   0.7641 -1.060539 1.022137 
1 1 1    6    9   58 o   69.667   0.5766   48.673   0.8024   49.304   1.1119   47.988   1.1591   70.143   0.7926   69.192   0.8376 0.9508438 1.153174 
1 1 1    6    9   59 o   54.432   0.5495   29.705   0.5958   29.660   0.8067   29.759   0.8837   54.394   0.7416   54.471   0.8112 -0.7739639E-01 1.099068 
1 1 1    6    9   60 o   39.871   0.5478   15.997   0.4337   16.389   0.5838   15.513   0.6480   40.427   0.7220   39.315   0.8241 1.111988 1.095651 
1 1 1    6    9   61 o   56.910   0.4807   32.494   0.5451   32.518   0.7395   32.466   0.8066   56.941   0.6493   56.879   0.7091 0.6157303E-01 0.9614717 
1 1 1    6    9   62 o   16.697   0.7939   2.8162   0.2638   2.8045   0.3557   2.8305   0.3933   16.667   1.0671   16.727   1.1758 -0.5998802E-01 1.587790 
1 1 1    6    9   63 o   23.316   0.5531   5.5262   0.2553   6.0776   0.3495   4.8959   0.3737   24.588   0.7108   22.044   0.8476 2.544035 1.106183 
1 1 1    6    9   64 o   22.942   0.4879   5.3802   0.2164   5.6560   0.2771   4.9492   0.3464   23.728   0.5839   22.156   0.7818 1.572121 0.9757152 
1 1 1    6    9   65 o   18.893   0.5482   3.6256   0.2052   3.7853   0.2757   3.4272   0.3072   19.377   0.7113   18.409   0.8343 0.9674206 1.096330 
1 1 1    6    9   66 o   9.9436   0.9199   0.9915   0.1800   0.8529   0.2308   1.2066   0.2875   9.0911   1.2694   10.796   1.3317 -1.705009 1.839745 
1 1 1    6    9   67 o   15.633   0.5701   2.5225   0.1741   2.6911   0.2282   2.2874   0.2694   16.300   0.7000   14.966   0.9001 1.334175 1.140265 
1 1 1    6    9   68 o   7.6840   1.0272   0.6482   0.1513   0.6760   0.1971   0.6082   0.2359   8.0212   1.2288   7.3468   1.6465 0.6744361 2.054496 
1 1 1    6    9   69 o   4.5635   1.1715   0.1346   0.1455  -0.0170   0.1825   0.3995   0.2413   3.2765   1.4415   5.8506   1.8470 -2.574079 2.342929 
1 1 1    6    9   70 o   5.9932   1.0963   0.4433   0.1330   0.5110   0.1637   0.3117   0.2282   6.7856   1.2532   5.2008   1.7992 1.584850 2.192620 
1 1 1    6    9   71 o   10.744   0.5200   1.2221   0.1077   1.3231   0.1389   1.0702   0.1703   11.368   0.6110   10.119   0.8416 1.248611 1.040003 
1 1 1    6    9   72 o   8.9125   0.5687   0.8518   0.0953   0.8890   0.1182   0.7827   0.1611   9.2783   0.6369   8.5467   0.9424 0.7315645 1.137417 
1 1 1    6    9   73 o   5.6149   0.8238   0.3762   0.0910   0.4792   0.1263   0.2647   0.1314   6.6041   0.9560   4.6257   1.3418 1.978378 1.647540 
1 1 1    6    9   74 o   5.6918   0.7150   0.3705   0.0791   0.3931   0.1091   0.3454   0.1150   5.9661   0.9146   5.4174   1.0994 0.5487628 1.430050 
1 1 1    6    9   75 o   2.4923   0.7806  -0.0036   0.0775  -0.0283   0.1104   0.0205   0.1088   2.3716   1.0762   2.6130   1.1311 -0.2414088 1.561273 
1 1 1    6    9   76 o   2.4503   0.7738  -0.0085   0.0764  -0.0533   0.1290   0.0157   0.0948   2.4491   1.1292   2.4514   1.0583 -0.2235413E-02 1.547666 
1 1 1    6    9   77 o   4.3754   0.7330   0.2263   0.0621   0.2111   0.1003   0.2358   0.0791   4.1790   1.1596   4.5719   0.8968 -0.3929310 1.465901 
1 1 1    6    9   78 o   2.2299   0.6998  -0.0079   0.0618  -0.0466   0.1035   0.0136   0.0771   2.2129   1.0166   2.2469   0.9620 -0.3405809E-01 1.399593 
1 1 1    6    9   79 o   3.6807   0.7236   0.1546   0.0524   0.1674   0.0944   0.1489   0.0630   3.7396   1.1507   3.6219   0.8776 0.1177237 1.447139 
1 1 1    6    9   80 o   2.7592   0.7075   0.0725   0.0478   0.0999   0.0846   0.0597   0.0579   3.0448   1.0910   2.4737   0.9010 0.5710523 1.414958 
1 1 1    6   10    0 o  441.633   2.2641  1950.98   28.278  1950.98   28.278  1950.98   28.278  441.633   3.2019  441.633   3.2019 0.000000 0.000000 
1 1 1    6   10    1 o  361.862   1.9149  1309.70   13.858  1310.08   19.593  1309.32   19.605  361.914   2.7068  361.809   2.7092 0.1052551 3.829720 
1 1 1    6   10    2 o  804.475   4.1250  6477.64   66.369  6484.49   93.973  6470.82   93.748  804.899   5.8375  804.051   5.8297 0.8480835 8.250015 
1 1 1    6   10    3 o  570.923   2.9806  3260.30   34.027  3295.11   48.731  3227.18   47.533  573.894   4.2456  567.952   4.1846 5.942505 5.961235 
1 1 1    6   10    4 o  123.029   1.6052  151.602   3.9399  147.893   5.7385  154.908   5.4189  121.603   2.3595  124.454   2.1771 -2.851898 3.210458 
1 1 1    6   10    5 o  632.954   3.4424  4007.44   43.566  3958.02   60.762  4059.72   62.498  628.943   4.8305  636.966   4.9059 -8.022949 6.884883 
1 1 1    6   10    6 o   75.826   1.8864   57.440   2.8580   61.191   4.1118   53.934   3.9752   78.218   2.6284   73.434   2.7067 4.784462 3.772895 
1 1 1    6   10    7 o   83.914   2.1395   70.462   3.5888   69.203   5.1292   71.669   5.0232   83.179   3.0832   84.649   2.9671 -1.469696 4.279017 
1 1 1    6   10    8 o  517.748   2.8585  2681.48   29.599  2666.87   41.644  2696.39   42.078  516.324   4.0327  519.173   4.0524 -2.848877 5.717078 
1 1 1    6   10    9 o  628.994   3.4237  3958.20   43.069  3942.37   60.681  3974.26   61.139  627.727   4.8334  630.260   4.8503 -2.532715 6.847423 
1 1 1    6   10   10 o  979.234   5.2390  9599.51  102.603  9606.99  145.165  9592.06  145.041  979.614   7.4093  978.853   7.4087 0.7613525 10.47792 
1 1 1    6   10   11 o  460.295   2.5072  2118.91   23.055  2125.66   33.426  2112.78   31.842  460.991   3.6254  459.598   3.4642 1.393555 5.014384 
1 1 1    6   10   12 o  679.254   3.6955  4612.57   49.891  4647.44   74.988  4584.88   66.828  681.537   5.5014  676.970   4.9358 4.566650 7.391042 
1 1 1    6   10   13 o  494.065   2.6036  2441.52   25.727  2451.46   36.499  2431.70   36.268  495.065   3.6863  493.066   3.6778 1.998444 5.207182 
1 1 1    6   10   14 o  175.960   1.3318  309.439   4.6829  305.107   6.4709  314.203   6.7854  174.668   1.8523  177.252   1.9141 -2.584183 2.663598 
1 1 1    6   10   15 o  628.984   3.2545  3957.32   40.938  3980.29   58.254  3934.90   57.544  630.787   4.6176  627.181   4.5875 3.606079 6.509009 
1 1 1    6   10   16 f  913.461   4.6802  8353.32   85.210  8390.57  115.936  8309.55  125.661  915.705   6.3304  911.218   6.8952 4.486755 9.360472 
1 1 1    6   10   17 o  605.081   3.1493  3665.03   38.009  3699.50   52.022  3625.56   55.670  608.143   4.2771  602.019   4.6236 6.124023 6.298513 
1 1 1    6   10   18 o  302.250   1.6479  913.438   9.9600  923.833   14.247  903.502   13.929  303.932   2.3438  300.569   2.3172 3.362549 3.295845 
1 1 1    6   10   19 o  551.553   2.7472  3042.48   30.301  3015.26   42.435  3070.79   43.280  549.037   3.8645  554.068   3.9057 -5.030884 5.494444 
1 1 1    6   10   20 o  112.186   1.3669  125.758   3.0621  127.734   4.4715  124.013   4.2020  113.015   1.9783  111.357   1.8867 1.657829 2.733723 
1 1 1    6   10   21 o  263.372   1.6761  693.873   8.8226  689.963   12.695  697.526   12.270  262.654   2.4166  264.091   2.3231 -1.437042 3.352129 
1 1 1    6   10   22 o  102.002   1.4877  104.051   3.0350  102.964   4.2790  105.152   4.3053  101.465   2.1086  102.538   2.0994 -1.072617 2.975492 
1 1 1    6   10   23 o  324.190   2.1754  1051.84   14.091  1036.17   20.291  1066.45   19.584  321.853   3.1521  326.526   2.9989 -4.672760 4.350754 
1 1 1    6   10   24 o  157.394   1.6075  246.699   4.9774  242.046   6.4511  253.545   7.8242  155.569   2.0734  159.218   2.4571 -3.648834 3.214982 
1 1 1    6   10   25 o  131.949   1.6786  174.409   4.3302  175.455   5.5736  172.816   6.8774  132.451   2.1040  131.447   2.6160 1.004044 3.357180 
1 1 1    6   10   26 o  206.080   1.3548  424.364   5.5519  421.316   7.4508  428.169   8.3249  205.250   1.8151  206.910   2.0117 -1.660217 2.709507 
1 1 1    6   10   27 o  530.962   2.6330  2820.43   27.960  2831.79   39.709  2809.26   39.376  532.022   3.7319  529.903   3.7154 2.119019 5.266088 
1 1 1    6   10   28 o  166.665   1.1810  277.720   3.9362  283.947   5.6198  271.724   5.5148  168.498   1.6676  164.832   1.6729 3.666855 2.362079 
1 1 1    6   10   29 o  380.435   2.2924  1446.90   16.993  1452.74   27.334  1443.23   21.694  381.040   3.5868  379.830   2.8558 1.209961 4.584840 
1 1 1    6   10   30 o  143.975   1.1560  207.128   3.3215  210.097   4.8741  204.554   4.5385  144.937   1.6815  143.014   1.5867 1.923325 2.311940 
1 1 1    6   10   31 o  170.992   1.1258  292.414   3.8499  296.398   5.4629  288.482   5.4266  172.150   1.5867  169.835   1.5976 2.314621 2.251635 
1 1 1    6   10   32 o  129.932   1.1125  168.017   2.8717  175.802   4.3586  162.044   3.8175  132.577   1.6438  127.286   1.4996 5.291077 2.225035 
1 1 1    6   10   33 o  248.967   1.3703  620.159   6.8159  622.289   9.4298  617.828   9.8629  249.417   1.8904  248.517   1.9844 0.8995972 2.740653 
1 1 1    6   10   34 o  224.373   1.2926  503.935   5.7764  507.337   7.8336  499.880   8.5517  225.207   1.7392  223.538   1.9128 1.668427 2.585273 
1 1 1    6   10   35 o  157.792   1.0240  249.063   3.2306  248.218   4.6188  249.872   4.5203  157.530   1.4660  158.055   1.4300 -0.5251617 2.047930 
1 1 1    6   10   36 o  240.738   1.3292  579.581   6.3964  572.247   8.8854  587.470   9.2155  239.160   1.8576  242.317   1.9015 -3.157379 2.658308 
1 1 1    6   10   37 o   76.847   1.1005   59.092   1.6490   59.146   2.1098   59.008   2.6436   76.895   1.3719   76.798   1.7212 0.9680176E-01 2.201013 
1 1 1    6   10   38 f  162.484   1.1618  264.021   3.7479  265.133   5.6579  263.151   5.0029  162.784   1.7379  162.184   1.5424 0.5998230 2.323582 
1 1 1    6   10   39 o   88.980   0.8635   79.018   1.5253   80.657   2.3131   77.758   2.0289   89.792   1.2880   88.167   1.1506 1.624969 1.727089 
1 1 1    6   10   40 o   99.120   0.8093   98.353   1.6025   96.610   2.3101   99.969   2.2249   98.272   1.1754   99.968   1.1128 -1.695717 1.618584 
1 1 1    6   10   41 o   76.224   0.8763   58.695   1.2588   59.869   1.5490   56.412   2.1603   77.363   1.0011   75.085   1.4386 2.278717 1.752625 
1 1 1    6   10   42 o   94.442   0.9097   89.030   1.7078   87.403   2.2825   91.098   2.5742   93.467   1.2210   95.416   1.3489 -1.949959 1.819464 
1 1 1    6   10   43 o   54.974   1.0110   30.203   1.1001   29.950   1.4518   30.543   1.6858   54.708   1.3268   55.241   1.5259 -0.5322418 2.022083 
1 1 1    6   10   44 o  125.144   0.8924  156.658   2.2312  155.469   3.0783  157.975   3.2385  124.646   1.2348  125.643   1.2888 -0.9970169 1.784877 
1 1 1    6   10   45 o   30.769   1.3718   9.6081   0.8282   10.239   1.0932   8.7579   1.2689   31.976   1.7093   29.561   2.1462 2.415159 2.743688 
1 1 1    6   10   46 o   25.141   1.4345   6.3482   0.7103   6.4128   0.9296   6.2576   1.1010   25.300   1.8372   24.981   2.2036 0.3184166 2.868961 
1 1 1    6   10   47 o   67.313   0.7118   45.370   0.9530   45.643   1.2841   45.036   1.4220   67.540   0.9506   67.085   1.0598 0.4552917 1.423685 
1 1 1    6   10   48 o   38.004   0.8955   14.435   0.6713   14.312   0.8779   14.607   1.0418   37.814   1.1608   38.194   1.3638 -0.3805122 1.790930 
1 1 1    6   10   49 o   54.052   0.6967   29.397   0.7438   30.320   0.9864   28.179   1.1325   55.046   0.8960   53.059   1.0672 1.986267 1.393447 
1 1 1    6   10   50 o   75.783   0.6565   57.162   0.9716   56.054   1.2403   58.922   1.5630   74.845   0.8286   76.722   1.0186 -1.877853 1.313064 
1 1 1    6   10   51 o   57.523   0.6004   33.177   0.6846   33.592   0.9125   32.643   1.0353   57.939   0.7875   57.108   0.9065 0.8311005 1.200727 
1 1 1    6   10   52 o   51.360   0.6341   26.565   0.6300   27.054   0.7997   25.764   1.0230   51.994   0.7690   50.726   1.0083 1.268139 1.268118 
1 1 1    6   10   53 o   31.690   0.6096   10.081   0.3839   9.8010   0.5718   10.311   0.5181   31.286   0.9138   32.094   0.8072 -0.8078365 1.219280 
1 1 1    6   10   54 o   70.980   0.5831   49.987   0.8040   52.318   1.3163   48.599   1.0155   72.279   0.9106   69.681   0.7287 2.598122 1.166264 
1 1 1    6   10   55 o   47.734   0.4309   22.778   0.4110   22.285   0.5662   23.327   0.5975   47.189   0.5999   48.278   0.6189 -1.088829 0.8618847 
1 1 1    6   10   56 o   21.397   0.8740   4.5499   0.3529   4.7393   0.6160   4.4574   0.4306   21.711   1.4187   21.083   1.0213 0.6281223 1.748067 
1 1 1    6   10   57 o   39.359   0.6689   15.630   0.5196   16.183   0.6886   14.898   0.7919   40.182   0.8569   38.535   1.0274 1.647060 1.337865 
1 1 1    6   10   58 o   25.747   0.8218   6.7747   0.4130   7.2620   0.5406   6.0921   0.6398   26.894   1.0051   24.600   1.3005 2.294403 1.643650 
1 1 1    6   10   59 o   55.149   0.5323   30.509   0.5854   30.613   0.7982   30.390   0.8611   55.256   0.7223   55.042   0.7822 0.2139931 1.064657 
1 1 1    6   10   60 o   11.624   1.4624   1.3742   0.3270   0.9977   0.4304   1.8880   0.5028   9.6502   2.2662   13.597   1.8490 -3.946730 2.924839 
1 1 1    6   10   61 o   7.4546   1.6765   0.5818   0.2880   0.7190   0.3708   0.3730   0.4574   8.1850   2.2124   6.7242   2.5195 1.460784 3.353021 
1 1 1    6   10   62 o   39.238   0.4731   15.487   0.3702   15.848   0.5079   15.078   0.5407   39.733   0.6392   38.742   0.6978 0.9911804 0.9462740 
1 1 1    6   10   63 o   4.1848   1.3135  -0.1776   0.2380   0.0912   0.3101  -0.5630   0.3713   4.8168   1.9880   3.5528   1.7173 1.263951 2.627002 
1 1 1    6   10   64 o   13.904   0.8208   2.0148   0.2156   2.1174   0.2687   1.8294   0.3613   14.460   0.9291   13.348   1.3534 1.111895 1.641619 
1 1 1    6   10   65 o   28.028   0.4049   7.9219   0.2186   7.9767   0.2750   7.8278   0.3603   28.182   0.4878   27.873   0.6463 0.3094139 0.8097517 
1 1 1    6   10   66 o   8.6001   1.0975   0.7872   0.1798   0.7212   0.2341   0.8824   0.2809   8.1824   1.4853   9.0177   1.6161 -0.8353291 2.194970 
1 1 1    6   10   67 o   7.9182   1.1671   0.7003   0.1789   0.7526   0.2510   0.6464   0.2551   8.2596   1.5758   7.5767   1.7220 0.6828117 2.334184 
1 1 1    6   10   68 o   14.103   0.7292   2.1010   0.1938   1.9618   0.3282   2.1755   0.2402   13.641   1.2030   14.565   0.8247 -0.9238548 1.458476 
1 1 1    6   10   69 o   5.3678   1.1973   0.3329   0.1430   0.3426   0.1874   0.3196   0.2211   5.4478   1.6099   5.2877   1.7725 0.1601663 2.394503 
1 1 1    6   10   70 o   9.7386   0.6308   1.0495   0.1136   1.1932   0.1433   0.8060   0.1865   10.786   0.6641   8.6913   1.0727 2.094700 1.261597 
1 1 1    6   10   71 o   11.020   0.4395   1.2394   0.0949   1.2096   0.1219   1.2850   0.1512   10.880   0.5603   11.159   0.6774 -0.2789888 0.8790517 
1 1 1    6   10   72 o   3.4269   0.9594   0.1007   0.0986   0.0595   0.1363   0.1460   0.1429   3.1305   1.3065   3.7232   1.4054 -0.5927610 1.918848 
1 1 1    6   10   73 o   4.8696   0.8759   0.2922   0.0856   0.3070   0.1167   0.2750   0.1258   5.0493   1.1766   4.6899   1.2978 0.3593364 1.751739 
1 1 1    6   10   74 o   3.1646   0.8778   0.0960   0.0821   0.0637   0.1183   0.1259   0.1139   2.9524   1.2238   3.3769   1.2588 -0.4244881 1.755661 
1 1 1    6   10   75 o   3.6072   0.8533   0.1546   0.0724   0.1470   0.1038   0.1619   0.1012   3.5365   1.2142   3.6779   1.1992 -0.1413417 1.706588 
1 1 1    6   10   76 o   2.9885   0.8089   0.0873   0.0683   0.0643   0.1009   0.1068   0.0928   2.8352   1.1466   3.1417   1.1415 -0.3064966 1.617886 
1 1 1    6   10   77 o   2.3622   0.7111   0.0129   0.0609  -0.0321   0.0889   0.0527   0.0836   2.1118   0.9604   2.6126   1.0488 -0.5007513 1.422104 
1 1 1    6   10   78 f   2.1601   0.6832  -0.0163   0.0608  -0.0690   0.1012   0.0134   0.0760   2.0878   0.9769   2.2325   0.9553 -0.1447473 1.366360 
1 1 1    6   10   79 o   2.0427   0.6451  -0.0221   0.0531   0.0143   0.0838  -0.0466   0.0687   2.3272   0.9998   1.7581   0.8156 0.5690440 1.290291 
1 1 1    6   10   80 o   3.7269   0.6361   0.1530   0.0441   0.1724   0.0800   0.1445   0.0530   3.8378   1.0228   3.6159   0.7567 0.2219503 1.272279 
1 1 1    6   11    0 o  236.299   1.6610  558.570   11.099  558.570   11.099  558.570   11.099  236.299   2.3489  236.299   2.3489 0.000000 0.000000 
1 1 1    6   11    1 o  535.788   2.6917  2871.45   28.842  2857.56   40.550  2885.68   41.031  534.477   3.7934  537.099   3.8197 -2.622192 5.383305 
1 1 1    6   11    2 o  109.512   1.3890  119.881   3.0414  116.758   4.2484  123.163   4.3561  108.050   1.9659  110.974   1.9627 -2.924202 2.777936 
1 1 1    6   11    3 o  132.629   1.3123  175.709   3.4790  168.744   4.8267  183.241   5.0192  129.897   1.8579  135.361   1.8540 -5.464905 2.624692 
1 1 1    6   11    4 o  159.620   1.2962  254.735   4.1376  249.715   5.7980  259.944   5.9062  158.018   1.8346  161.222   1.8317 -3.203888 2.592480 
1 1 1    6   11    5 o  411.344   2.2761  1692.69   18.712  1700.35   26.002  1684.45   26.949  412.311   3.1531  410.376   3.2834 1.934998 4.552280 
1 1 1    6   11    6 o  592.187   3.0181  3508.88   35.736  3465.72   50.922  3550.77   50.164  588.595   4.3257  595.779   4.2100 -7.184265 6.036182 
1 1 1    6   11    7 o  230.984   1.8302  534.035   8.4360  526.790   12.304  540.462   11.589  229.503   2.6805  232.465   2.4926 -2.961243 3.660359 
1 1 1    6   11    8 o  208.410   1.4585  434.524   6.0767  440.648   8.5109  428.155   8.6790  209.908   2.0273  206.911   2.0973 2.997513 2.916933 
1 1 1    6   11    9 o  767.348   4.1354  5890.95   63.458  5939.53   90.612  5844.19   88.899  770.450   5.8804  764.246   5.8161 6.203552 8.270833 
1 1 1    6   11   10 o  479.254   2.6662  2297.08   25.553  2276.42   35.826  2318.48   36.458  477.061   3.7549  481.447   3.7863 -4.386078 5.332462 
1 1 1    6   11   11 o  433.621   2.4390  1880.62   21.152  1875.55   29.856  1885.73   29.972  433.034   3.4473  434.207   3.4513 -1.173401 4.878036 
1 1 1    6   11   12 o  277.730   1.7849  770.538   9.8824  782.093   14.622  760.823   13.408  279.644   2.6145  275.817   2.4306 3.826721 3.569772 
1 1 1    6   11   13 o  858.050   4.7323  7360.71   80.978  7458.82  119.480  7277.36  110.131  863.312   6.9199  852.788   6.4571 10.52380 9.464604 
1 1 1    6   11   14 o  581.969   3.1067  3387.07   36.099  3373.17   49.590  3402.75   52.653  580.704   4.2698  583.234   4.5138 -2.530762 6.213366 
1 1 1    6   11   15 o  218.956   1.5126  479.465   6.6230  480.132   9.2888  478.775   9.4459  219.111   2.1196  218.801   2.1586 0.3103333 3.025283 
1 1 1    6   11   16 o  681.444   3.6013  4647.01   49.054  4686.46   68.407  4605.25   70.380  684.428   4.9974  678.460   5.1867 5.967712 7.202528 
1 1 1    6   11   17 o  462.654   2.4506  2140.28   22.669  2114.82   31.602  2167.28   32.536  459.820   3.4364  465.487   3.4948 -5.666626 4.901260 
1 1 1    6   11   18 o  665.354   3.5982  4427.97   47.870  4486.66   68.604  4372.29   66.828  669.646   5.1224  661.061   5.0546 8.585205 7.196373 
1 1 1    6   11   19 o  542.143   2.8258  2939.54   30.632  2910.03   42.780  2970.60   43.882  539.353   3.9659  544.934   4.0264 -5.581177 5.651516 
1 1 1    6   11   20 o  160.342   1.5169  257.863   4.8482  245.645   7.0435  268.864   6.6834  156.721   2.2471  163.962   2.0381 -7.241501 3.033722 
1 1 1    6   11   21 f  284.585   1.6881  809.786   9.5935  806.117   13.193  813.903   13.976  283.902   2.3235  285.268   2.4496 -1.365448 3.376221 
1 1 1    6   11   22 o  243.728   1.5684  594.918   7.6311  578.457   11.040  609.979   10.560  240.494   2.2953  246.962   2.1380 -6.468002 3.136743 
1 1 1    6   11   23 o  305.361   1.9199  932.084   11.633  937.049   17.615  928.244   15.491  306.078   2.8775  304.644   2.5424 1.433838 3.839818 
1 1 1    6   11   24 o  309.470   1.7438  958.158   10.750  960.973   14.579  954.804   15.914  309.971   2.3517  308.970   2.5753 1.001434 3.487525 
1 1 1    6   11   25 f  247.064   1.8101  610.734   8.9281  614.003   12.280  607.067   13.004  247.767   2.4781  246.361   2.6392 1.406647 3.620240 
1 1 1    6   11   26 o  264.247   1.5749  698.252   8.3059  696.319   11.375  700.459   12.157  263.857   2.1555  264.638   2.2969 -0.7803040 3.149886 
1 1 1    6   11   27 o   97.060   1.3938   94.195   2.7037   94.881   3.9022   93.562   3.7497   97.399   2.0032   96.720   1.9384 0.6789856 2.787530 
1 1 1    6   11   28 o  191.669   1.4571  367.518   5.5841  363.057   7.9545  371.853   7.8409  190.521   2.0876  192.817   2.0333 -2.295090 2.914123 
1 1 1    6   11   29 o  167.512   1.3997  280.829   4.6822  277.384   6.7894  283.954   6.4657  166.531   2.0385  168.493   1.9187 -1.962891 2.799417 
1 1 1    6   11   30 o  484.203   2.4616  2345.81   23.808  2354.49   34.576  2338.00   32.831  485.045   3.5642  483.361   3.3961 1.684326 4.923137 
1 1 1    6   11   31 o  301.705   1.9632  911.912   11.350  906.865   18.973  914.725   14.164  301.029   3.1514  302.382   2.3421 -1.352448 3.926436 
1 1 1    6   11   32 o  127.853   1.1764  163.191   2.9993  167.449   4.4370  159.608   4.0700  129.385   1.7147  126.321   1.6110 3.063583 2.352731 
1 1 1    6   11   33 o  214.074   1.3128  458.643   5.5884  460.385   7.5189  456.493   8.3532  214.532   1.7524  213.615   1.9552 0.9169464 2.625580 
1 1 1    6   11   34 o   89.848   1.1186   80.655   2.0090   84.232   2.8967   77.341   2.7886   91.765   1.5783   87.931   1.5857 3.833679 2.237295 
1 1 1    6   11   35 f  281.994   1.5929  795.763   8.9837  796.916   12.713  794.614   12.697  282.198   2.2525  281.790   2.2529 0.4079895 3.185797 
1 1 1    6   11   36 o  121.654   1.0900  147.875   2.6023  148.976   4.1032  147.134   3.3659  122.028   1.6813  121.280   1.3876 0.7482147 2.179949 
1 1 1    6   11   37 o  101.453   0.8825  102.814   1.7892  106.394   2.5959   99.575   2.4694  103.133   1.2585   99.773   1.2375 3.359528 1.765009 
1 1 1    6   11   38 o   88.375   1.0672   78.671   1.8731   84.688   2.5702   71.856   2.7353   92.006   1.3968   84.743   1.6139 7.262955 2.134372 
1 1 1    6   11   39 o  282.687   1.5645  800.132   8.8451  797.888   12.464  802.409   12.554  282.288   2.2077  283.085   2.2174 -0.7969360 3.128996 
1 1 1    6   11   40 f  128.124   0.8448  164.134   2.1630  166.464   3.1307  162.006   2.9918  128.993   1.2135  127.256   1.1755 1.737495 1.689505 
1 1 1    6   11   41 o   55.315   0.7918   30.549   0.8745   31.636   1.2813   29.600   1.1966   56.234   1.1392   54.395   1.0999 1.839401 1.583532 
1 1 1    6   11   42 o  109.223   0.7106  119.335   1.5523  121.301   2.2034  117.397   2.1872  110.116   1.0005  108.329   1.0095 1.786880 1.421282 
1 1 1    6   11   43 o  106.756   0.7201  113.991   1.5232  113.814   2.0196  114.226   2.3195  106.663   0.9467  106.850   1.0854 -0.1865005 1.440282 
1 1 1    6   11   44 o   60.372   0.8790   36.549   1.0517   37.052   1.4017   35.900   1.5908   60.852   1.1517   59.892   1.3281 0.9597740 1.757941 
1 1 1    6   11   45 o   57.770   0.7796   33.463   0.8948   34.015   1.2039   32.781   1.3376   58.306   1.0324   57.234   1.1686 1.071609 1.559284 
1 1 1    6   11   46 o   31.235   1.1245   9.7132   0.6978   9.3004   0.9270   10.253   1.0602   30.475   1.5209   31.994   1.6569 -1.518774 2.249056 
1 1 1    6   11   47 o   18.171   1.7240   3.2990   0.6208   3.2009   0.8189   3.4315   0.9520   17.859   2.2926   18.482   2.5754 -0.6235542 3.448042 
1 1 1    6   11   48 o  107.344   0.7209  115.329   1.5471  115.556   2.1572  115.090   2.2200  107.454   1.0038  107.235   1.0351 0.2195282 1.441871 
1 1 1    6   11   49 o   94.132   0.7683   88.700   1.4463   88.406   2.0270   89.004   2.0642   93.974   1.0785   94.290   1.0946 -0.3156509 1.536645 
1 1 1    6   11   50 o   52.689   0.6252   27.671   0.6480   27.176   0.8397   28.400   1.0187   52.112   0.8057   53.266   0.9562 -1.153969 1.250387 
1 1 1    6   11   51 o   26.326   0.8876   6.9608   0.4598   7.0418   0.6007   6.8461   0.7145   26.516   1.1328   26.136   1.3669 0.3802967 1.775262 
1 1 1    6   11   52 o   27.772   0.7570   7.7610   0.4155   7.9747   0.5517   7.4806   0.6318   28.220   0.9774   27.324   1.1561 0.8958168 1.513914 
1 1 1    6   11   53 o   26.472   0.5725   6.9612   0.2883   7.1896   0.4943   6.8435   0.3548   26.794   0.9224   26.150   0.6785 0.6443634 1.145049 
1 1 1    6   11   54 o   72.896   0.5166   53.179   0.7528   52.737   1.0456   53.654   1.0846   72.583   0.7203   73.209   0.7408 -0.6259308 1.033195 
1 1 1    6   11   55 o   34.806   0.8104   12.250   0.5575   12.891   0.7458   11.439   0.8392   35.856   1.0400   33.756   1.2430 2.099918 1.620707 
1 1 1    6   11   56 o   53.914   0.6113   29.181   0.6560   29.665   0.8894   28.604   0.9714   54.412   0.8173   53.417   0.9092 0.9945107 1.222542 
1 1 1    6   11   57 f   32.134   0.7256   10.385   0.4598   10.492   0.6036   10.238   0.7097   32.342   0.9331   31.927   1.1115 0.4150887 1.451260 
1 1 1    6   11   58 o   28.097   0.7581   7.9574   0.4231   8.1220   0.5692   7.7541   0.6324   28.433   1.0009   27.762   1.1390 0.6706390 1.516293 
1 1 1    6   11   59 o   23.808   0.7953   5.7354   0.3734   5.8825   0.4926   5.5365   0.5727   24.184   1.0184   23.432   1.2220 0.7515869 1.590695 
1 1 1    6   11   60 o   19.119   0.8892   3.7068   0.3374   3.7862   0.4531   3.6079   0.5056   19.364   1.1700   18.874   1.3394 0.4897175 1.778466 
1 1 1    6   11   61 o   18.405   0.8210   3.4725   0.2951   3.6705   0.3849   3.1905   0.4595   19.075   1.0090   17.734   1.2954 1.340723 1.642033 
1 1 1    6   11   62 o   21.884   0.6431   4.9222   0.2754   5.4206   0.3665   4.2756   0.4175   23.204   0.7898   20.564   1.0151 2.640743 1.286159 
1 1 1    6   11   63 o   17.743   0.6959   3.2099   0.2416   3.2933   0.3134   3.0876   0.3794   18.055   0.8679   17.432   1.0881 0.6234837 1.391827 
1 1 1    6   11   64 o   7.5925   1.2750   0.7009   0.2126   0.9903   0.2653   0.1808   0.3556   9.8057   1.3526   5.3793   2.1617 4.426486 2.549998 
1 1 1    6   11   65 o   20.471   0.5079   4.2770   0.1925   4.3512   0.2331   4.1178   0.3413   20.794   0.5605   20.148   0.8471 0.6459465 1.015757 
1 1 1    6   11   66 o   15.081   0.6288   2.3579   0.1825   2.4688   0.2323   2.1788   0.2952   15.598   0.7446   14.564   1.0134 1.034136 1.257524 
1 1 1    6   11   67 o   12.767   0.6393   1.6846   0.1615   1.9608   0.2288   1.4101   0.2281   13.845   0.8262   11.689   0.9757 2.155704 1.278528 
1 1 1    6   11   68 o   9.4858   0.7606   0.9447   0.1440   0.9508   0.1977   0.9379   0.2101   9.5340   1.0369   9.4377   1.1131 0.9626961E-01 1.521210 
1 1 1    6   11   69 o   10.404   0.6206   1.1282   0.1282   1.1415   0.1721   1.1115   0.1922   10.499   0.8194   10.309   0.9322 0.1909065 1.241146 
1 1 1    6   11   70 o   5.3257   1.0751   0.3412   0.1212   0.3801   0.1582   0.2858   0.1887   5.7210   1.3934   4.9304   1.6376 0.7906003 2.150189 
1 1 1    6   11   71 o   8.9698   0.5604   0.8537   0.0993   0.9322   0.1348   0.7605   0.1467   9.4669   0.7118   8.4728   0.8659 0.9940882 1.120851 
1 1 1    6   11   72 o   8.0776   0.5833   0.7099   0.0920   0.8610   0.1287   0.5523   0.1315   9.0388   0.7121   7.1163   0.9240 1.922529 1.166538 
1 1 1    6   11   73 o   8.8801   0.4606   0.8435   0.0802   0.9788   0.1104   0.6923   0.1168   9.6995   0.5692   8.0607   0.7243 1.638801 0.9212154 
1 1 1    6   11   74 o   4.3921   0.8661   0.2375   0.0790   0.2291   0.1141   0.2452   0.1095   4.3021   1.2513   4.4820   1.1978 -0.1798654 1.732175 
1 1 1    6   11   75 o   2.4656   0.7664   0.0024   0.0734  -0.0192   0.1060   0.0224   0.1018   2.3708   1.0665   2.5604   1.1010 -0.1895761 1.532860 
1 1 1    6   11   76 o   5.0028   0.6728   0.2859   0.0653   0.2447   0.0957   0.3216   0.0892   4.5580   1.0677   5.4475   0.8190 -0.8894734 1.345661 
1 1 1    6   11   77 o   2.4570   0.7396   0.0235   0.0638   0.0177   0.0917   0.0290   0.0889   2.4325   1.0454   2.4816   1.0465 -0.4914331E-01 1.479152 
1 1 1    6   11   78 o   3.4305   0.7938   0.1337   0.0610   0.1537   0.1012   0.1224   0.0764   3.5975   1.1995   3.2636   1.0401 0.3338192 1.587633 
1 1 1    6   11   79 o   2.3495   0.6919   0.0285   0.0533   0.0320   0.0819   0.0259   0.0703   2.4346   1.0141   2.2643   0.9413 0.1702561 1.383704 
1 1 1    6   11   80 o   3.4501   0.7948   0.1265   0.0585   0.1042   0.0694   0.1809   0.1085   3.0463   0.9934   3.8540   1.2411 -0.8076944 1.589685 
1 1 1    6   12    0 o  288.000   1.7725  829.677   14.436  829.677   14.436  829.677   14.436  288.000   2.5066  288.000   2.5066 0.000000 0.000000 
1 1 1    6   12    1 o  432.892   2.2284  1874.27   19.293  1871.58   27.239  1876.98   27.330  432.580   3.1485  433.203   3.1544 -0.6227722 4.456796 
1 1 1    6   12    2 o  309.355   2.2348  956.881   13.821  967.252   19.864  947.147   19.244  310.979   3.1938  307.731   3.1267 3.247864 4.469515 
1 1 1    6   12    3 o  901.236   4.4112  8127.56   79.508  8155.68  112.920  8099.92  111.969  902.780   6.2540  899.692   6.2227 3.088013 8.822377 
1 1 1    6   12    4 o  350.602   2.1531  1229.29   15.097  1240.09   21.497  1218.78   21.206  352.121   3.0526  349.082   3.0374 3.038696 4.306254 
1 1 1    6   12    5 o  453.831   2.7600  2058.96   24.984  2076.38   36.770  2044.01   34.053  455.610   4.0352  452.053   3.7665 3.557739 5.519926 
1 1 1    6   12    6 o  409.711   2.1235  1678.10   17.394  1652.78   24.193  1705.19   25.026  406.514   2.9756  412.908   3.0304 -6.394409 4.247097 
1 1 1    6   12    7 o   56.322   2.3572   31.771   2.6506   33.854   3.7410   29.671   3.7560   58.179   3.2151   54.466   3.4480 3.713444 4.714417 
1 1 1    6   12    8 o  465.490   2.3691  2167.18   22.056  2160.63   31.105  2173.79   31.278  464.784   3.3462  466.197   3.3546 -1.413055 4.738225 
1 1 1    6   12    9 o  486.478   2.4630  2367.04   23.964  2372.54   33.986  2361.60   33.793  487.039   3.4891  485.916   3.4773 1.123413 4.925987 
1 1 1    6   12   10 o  321.794   1.7485  1035.59   11.253  1039.15   15.976  1032.09   15.853  322.343   2.4781  321.245   2.4675 1.097351 3.497085 
1 1 1    6   12   11 o  503.604   2.7204  2536.32   27.361  2545.18   39.805  2528.39   37.672  504.434   3.9455  502.774   3.7464 1.659790 5.440862 
1 1 1    6   12   12 o  393.368   2.2551  1548.24   17.658  1541.43   26.247  1553.87   23.867  392.574   3.3430  394.162   3.0276 -1.588104 4.510166 
1 1 1    6   12   13 o  515.578   2.8455  2658.88   29.341  2646.52   41.358  2671.41   41.633  514.372   4.0203  516.784   4.0280 -2.412659 5.691017 
1 1 1    6   12   14 o  943.573   5.0515  8911.26   95.326  8942.99  135.388  8880.07  134.242  945.237   7.1616  941.909   7.1261 3.326904 10.10293 
1 1 1    6   12   15 o  496.916   2.9842  2470.40   29.617  2475.86   40.851  2464.34   43.002  497.500   4.1056  496.332   4.3320 1.167969 5.968443 
1 1 1    6   12   16 o  726.891   4.0298  5287.66   58.513  5295.56   80.805  5278.96   84.843  727.474   5.5538  726.308   5.8407 1.166260 8.059664 
1 1 1    6   12   17 o  238.053   1.8332  567.110   8.7179  559.211   12.586  574.396   12.087  236.458   2.6613  239.649   2.5219 -3.191010 3.666395 
1 1 1    6   12   18 f  209.070   1.5756  437.449   6.5717  441.456   9.0028  432.878   9.6149  210.097   2.1425  208.044   2.3108 2.053146 3.151223 
1 1 1    6   12   19 o  243.123   2.0735  590.290   9.9644  597.252   15.350  585.219   13.100  244.357   3.1408  241.890   2.7078 2.466293 4.146922 
1 1 1    6   12   20 o  613.845   3.3462  3771.44   40.910  3757.54   60.627  3783.06   55.433  612.789   4.9468  614.900   4.5075 -2.111145 6.692413 
1 1 1    6   12   21 o  214.581   1.8578  459.391   7.9389  448.753   10.690  472.475   11.855  211.820   2.5233  217.343   2.7274 -5.523438 3.715561 
1 1 1    6   12   22 o  604.441   3.2953  3655.75   39.643  3655.46   59.041  3655.99   53.495  604.401   4.8842  604.481   4.4249 -0.8038330E-01 6.590561 
1 1 1    6   12   23 o  583.198   3.0238  3402.11   35.261  3444.00   50.533  3362.36   49.225  586.693   4.3066  579.702   4.2457 6.990906 6.047559 
1 1 1    6   12   24 o  203.462   1.5741  413.591   6.3860  408.548   8.6757  419.555   9.4342  202.110   2.1463  204.812   2.3031 -2.702164 3.148165 
1 1 1    6   12   25 o  596.688   2.9486  3562.15   35.184  3592.63   50.233  3532.80   49.296  599.191   4.1917  594.185   4.1482 5.006531 5.897299 
1 1 1    6   12   26 o  637.513   3.2920  4066.51   41.774  4053.41   56.346  4082.49   62.247  636.401   4.4269  638.624   4.8735 -2.222717 6.584003 
1 1 1    6   12   27 o  347.795   2.0297  1209.79   14.100  1204.36   19.428  1215.82   20.496  346.974   2.7996  348.615   2.9396 -1.640259 4.059408 
1 1 1    6   12   28 o  529.758   2.6284  2808.44   27.847  2798.69   39.207  2818.37   39.560  528.832   3.7069  530.685   3.7273 -1.853760 5.256775 
1 1 1    6   12   29 o  175.945   1.1770  309.550   4.1411  317.871   5.9016  301.478   5.8123  178.274   1.6552  173.616   1.6739 4.658157 2.354070 
1 1 1    6   12   30 o  485.447   2.6551  2358.20   25.632  2368.88   38.383  2349.61   34.437  486.409   3.9455  484.484   3.5540 1.925232 5.310169 
1 1 1    6   12   31 o   62.848   1.5879   39.562   1.9936   37.643   2.8351   41.438   2.8039   61.339   2.3110   64.358   2.1783 -3.019424 3.175830 
1 1 1    6   12   32 o  278.179   1.5978  774.227   8.8897  777.941   12.604  770.551   12.540  278.842   2.2600  277.515   2.2594 1.327545 3.195697 
1 1 1    6   12   33 o   45.377   2.0308   20.232   1.8236   18.085   2.3773   23.300   2.8425   42.507   2.7963   48.246   2.9458 -5.738625 4.061701 
1 1 1    6   12   34 o   14.787   3.6450   1.9203   1.3199   1.6843   1.7644   2.2203   1.9890   14.021   4.9876   15.553   5.3169 -1.531893 7.290096 
1 1 1    6   12   35 o   42.671   1.5117   18.223   1.2900   18.017   1.8306   18.426   1.8180   42.431   2.1572   42.910   2.1183 -0.4794846 3.023386 
1 1 1    6   12   36 o   72.374   0.9787   52.382   1.4164   53.441   2.0247   51.367   1.9823   73.090   1.3850   71.658   1.3831 1.432281 1.957402 
1 1 1    6   12   37 o  127.158   0.9810  161.667   2.4932  164.304   3.6006  159.238   3.4556  128.153   1.4048  126.163   1.3695 1.989662 1.961909 
1 1 1    6   12   38 o   77.061   0.8093   59.408   1.2472   59.082   1.7722   59.729   1.7557   76.851   1.1530   77.271   1.1361 -0.4200745 1.618641 
1 1 1    6   12   39 f  121.355   0.8036  147.320   1.9505  146.209   2.7479  148.448   2.7689  120.894   1.1365  121.816   1.1365 -0.9221039 1.607274 
1 1 1    6   12   40 o   47.392   0.9268   22.429   0.8776   23.695   1.2728   21.282   1.2118   48.664   1.3077   46.119   1.3137 2.545044 1.853627 
1 1 1    6   12   41 o   78.171   0.7197   61.163   1.1239   60.369   1.6229   61.896   1.5578   77.682   1.0446   78.660   0.9902 -0.9780502 1.439352 
1 1 1    6   12   42 o  100.514   0.6917  101.058   1.3904  101.977   1.9836  100.170   1.9495  100.963   0.9823  100.065   0.9741 0.8983078 1.383434 
1 1 1    6   12   43 f   51.382   0.6997   26.417   0.7189   26.106   1.0221   26.721   1.0113   51.083   1.0005   51.681   0.9784 -0.5987930 1.399344 
1 1 1    6   12   44 o   64.049   0.6137   41.004   0.7854   41.794   1.1401   40.291   1.0836   64.635   0.8819   63.463   0.8538 1.172333 1.227480 
1 1 1    6   12   45 o  141.269   0.8012  199.771   2.2623  198.267   3.2521  201.181   3.1493  140.751   1.1553  141.786   1.1106 -1.035004 1.602500 
1 1 1    6   12   46 o   93.963   0.7093   88.375   1.3326   90.473   1.8792   86.252   1.8900   95.086   0.9881   92.840   1.0179 2.246162 1.418616 
1 1 1    6   12   47 o  106.176   0.7220  112.823   1.5331  114.651   2.1732  111.013   2.1632  107.033   1.0152  105.320   1.0269 1.712631 1.444051 
1 1 1    6   12   48 o   35.287   0.8403   12.419   0.5890   12.076   0.7835   12.865   0.8930   34.731   1.1280   35.843   1.2457 -1.111671 1.680505 
1 1 1    6   12   49 o   82.362   0.6299   67.700   1.0329   66.006   1.3881   69.801   1.5460   81.214   0.8546   83.510   0.9257 -2.296211 1.259842 
1 1 1    6   12   50 o   73.411   0.5882   53.879   0.8615   53.161   1.1745   54.714   1.2675   72.884   0.8057   73.937   0.8571 -1.052803 1.176391 
1 1 1    6   12   51 o   11.525   1.8337   1.3810   0.4119   1.2363   0.5549   1.5587   0.6149   10.854   2.5887   12.197   2.5978 -1.343892 3.667458 
1 1 1    6   12   52 o   54.211   0.5174   29.432   0.5600   29.760   0.7726   29.069   0.8128   54.530   0.7084   53.891   0.7542 0.6392784 1.034708 
1 1 1    6   12   53 o   11.076   1.8835   1.1929   0.3871   1.5914   0.7112   1.0251   0.4615   12.275   2.9327   9.8771   2.3643 2.397822 3.767008 
1 1 1    6   12   54 o   46.336   0.4504   21.359   0.4081   20.881   0.5222   22.109   0.6542   45.678   0.5716   46.993   0.6960 -1.315384 0.9007021 
1 1 1    6   12   55 o   26.209   0.9981   6.9288   0.5197   7.1091   0.7015   6.7094   0.7738   26.597   1.3188   25.820   1.4985 0.7771378 1.996197 
1 1 1    6   12   56 o   51.159   0.6322   26.231   0.6454   26.106   0.8825   26.374   0.9461   51.032   0.8647   51.285   0.9224 -0.2521591 1.264327 
1 1 1    6   12   57 o   74.572   0.6509   55.821   0.9705   54.486   1.3732   57.154   1.3719   73.677   0.9319   75.466   0.9090 -1.789017 1.301776 
1 1 1    6   12   58 o   28.375   0.7226   8.1170   0.4063   8.2670   0.5419   7.9246   0.6139   28.686   0.9446   28.063   1.0937 0.6223450 1.445153 
1 1 1    6   12   59 o   32.588   0.6082   10.752   0.3933   11.568   0.5375   9.8109   0.5769   33.942   0.7917   31.235   0.9235 2.707088 1.216436 
1 1 1    6   12   60 o   22.419   0.7666   5.1163   0.3400   5.4358   0.4580   4.7238   0.5076   23.224   0.9860   21.615   1.1742 1.609501 1.533268 
1 1 1    6   12   61 o   8.6607   1.5624   0.7730   0.2736   0.5427   0.3542   1.1138   0.4308   7.1818   2.2321   10.139   2.1868 -2.957691 3.124764 
1 1 1    6   12   62 o   20.095   0.6842   4.1681   0.2619   4.3817   0.3291   3.7996   0.4323   20.851   0.7893   19.340   1.1177 1.510233 1.368313 
1 1 1    6   12   63 f   13.020   0.9564   1.8622   0.2295   2.1735   0.2913   1.3530   0.3726   14.634   0.9953   11.406   1.6334 3.228489 1.912753 
1 1 1    6   12   64 o   14.836   0.7396   2.2878   0.2022   2.3603   0.2450   2.1330   0.3579   15.272   0.8022   14.400   1.2429 0.8724518 1.479286 
1 1 1    6   12   65 o   6.0823   1.3872   0.3988   0.1880   0.4024   0.2357   0.3925   0.3117   6.0569   1.8087   6.1077   2.1037 -0.5083275E-01 2.774362 
1 1 1    6   12   66 o   10.425   0.8143   1.1029   0.1631   1.0333   0.2017   1.2345   0.2774   10.010   1.0073   10.840   1.2796 -0.8304052 1.628531 
1 1 1    6   12   67 o   16.749   0.5139   2.9272   0.1678   3.2876   0.2238   2.4639   0.2537   17.999   0.6216   15.499   0.8185 2.499750 1.027809 
1 1 1    6   12   68 o   4.0512   1.1787   0.1022   0.1549   0.1472   0.2112   0.0497   0.2280   4.2326   1.6784   3.8698   1.6553 0.3627682 2.357393 
1 1 1    6   12   69 f   7.8610   0.8029   0.6619   0.1259   0.7242   0.1846   0.6076   0.1722   8.2111   1.1243   7.5108   1.1465 0.7002611 1.605769 
1 1 1    6   12   70 o   5.2691   1.1134   0.3383   0.1280   0.3876   0.1751   0.2817   0.1877   5.6794   1.5137   4.8588   1.6333 0.8206019 2.226838 
1 1 1    6   12   71 o   6.9749   0.8442   0.5566   0.1121   0.7446   0.1640   0.3916   0.1536   8.2600   0.9929   5.6898   1.3655 2.570230 1.688344 
1 1 1    6   12   72 o   4.9258   0.9593   0.3057   0.0973   0.2741   0.1308   0.3448   0.1456   4.6547   1.3350   5.1969   1.3778 -0.5422130 1.918516 
1 1 1    6   12   73 o   7.9213   0.5977   0.6872   0.0938   0.7237   0.1271   0.6435   0.1391   8.2058   0.7745   7.6369   0.9105 0.5688248 1.195341 
1 1 1    6   12   74 o   3.8884   0.9504   0.1860   0.0899   0.1821   0.1232   0.1906   0.1314   3.8542   1.3232   3.9226   1.3646 -0.6834054E-01 1.900781 
1 1 1    6   12   75 o   3.1165   0.8763   0.0773   0.0820   0.0290   0.1064   0.1483   0.1289   2.6426   1.1306   3.5904   1.3391 -0.9478023 1.752553 
1 1 1    6   12   76 o   4.7157   0.7071   0.2571   0.0646   0.2533   0.0922   0.2608   0.0905   4.6699   1.0160   4.7616   0.9836 -0.9168386E-01 1.414166 
1 1 1    6   12   77 o   5.0278   0.5635   0.2767   0.0551   0.2945   0.0763   0.2573   0.0797   5.2568   0.7262   4.7987   0.8618 0.4581504 1.126940 
1 1 1    6   12   78 o   2.5059   0.7216   0.0407   0.0585  -0.0124   0.0975   0.0705   0.0732   2.3158   1.0327   2.6960   1.0082 -0.3802516 1.443220 
1 1 1    6   12   79 o   3.8576   0.5714   0.1663   0.0427   0.1521   0.0610   0.1798   0.0597   3.6755   0.8472   4.0398   0.7669 -0.3643658 1.142773 
1 1 1    6   13    0 o   69.613   1.9468   48.690   3.8202   48.690   3.8202   48.690   3.8202   69.613   2.7532   69.613   2.7532 0.000000 0.000000 
1 1 1    6   13    1 o  639.469   3.3162  4090.55   42.411  4075.74   59.744  4105.59   60.214  638.303   4.6799  640.635   4.6996 -2.332031 6.632322 
1 1 1    6   13    2 o  746.040   3.9789  5551.20   58.470  5470.71   76.077  5667.36   91.391  739.485   5.1439  752.596   6.0717 -13.11066 7.957713 
1 1 1    6   13    3 o  182.734   2.0919  333.977   7.6250  334.122   10.413  333.809   11.197  182.778   2.8485  182.691   3.0644 0.8764648E-01 4.183791 
1 1 1    6   13    4 o  394.447   2.0593  1556.09   16.246  1557.20   22.987  1554.99   22.964  394.587   2.9128  394.307   2.9119 0.2804260 4.118689 
1 1 1    6   13    5 o  347.967   1.9014  1210.40   13.213  1220.93   19.251  1201.02   18.168  349.397   2.7549  346.537   2.6214 2.859650 3.802752 
1 1 1    6   13    6 o  675.785   3.3440  4568.31   45.195  4589.19   64.248  4547.86   63.587  677.312   4.7429  674.257   4.7153 3.055420 6.687992 
1 1 1    6   13    7 o  222.652   1.4795  495.842   6.5678  496.636   8.9475  494.914   9.6714  222.846   2.0075  222.458   2.1738 0.3879242 2.958961 
1 1 1    6   13    8 o  253.718   1.5035  643.761   7.6290  639.900   10.757  647.667   10.821  252.953   2.1263  254.484   2.1261 -1.530640 3.006911 
1 1 1    6   13    9 o  326.847   1.7743  1067.51   11.591  1044.33   16.054  1092.76   16.753  323.144   2.4841  330.551   2.5341 -7.407043 3.548549 
1 1 1    6   13   10 o  554.856   2.7779  3079.39   30.826  3065.82   43.408  3093.19   43.783  553.624   3.9204  556.089   3.9367 -2.465576 5.555820 
1 1 1    6   13   11 o  538.248   2.9270  2890.40   31.031  2941.30   48.474  2855.06   40.393  542.239   4.4698  534.258   3.7802 7.980957 5.854040 
1 1 1    6   13   12 o  157.949   1.3111  249.508   4.1416  247.031   5.8640  251.974   5.8501  157.167   1.8655  158.732   1.8428 -1.564560 2.622211 
1 1 1    6   13   13 o  614.969   3.0553  3783.29   37.578  3788.16   53.259  3778.47   53.028  615.363   4.3275  614.576   4.3142 0.7871704 6.110592 
1 1 1    6   13   14 o  245.626   1.9364  600.846   9.3606  589.424   12.142  617.580   14.696  242.764   2.5008  248.488   2.9571 -5.723862 3.872815 
1 1 1    6   13   15 o  162.033   2.2349  266.331   6.9486  276.664   8.7711  248.918   11.387  166.319   2.6368  157.747   3.6091 8.571213 4.469760 
1 1 1    6   13   16 o  360.820   1.9891  1302.13   14.354  1295.95   20.231  1308.39   20.369  359.958   2.8102  361.681   2.8158 -1.722534 3.978185 
1 1 1    6   13   17 o  389.587   2.2889  1516.28   17.771  1540.18   26.361  1496.36   24.060  392.394   3.3590  386.780   3.1103 5.613861 4.577831 
1 1 1    6   13   18 o  229.223   2.2215  524.786   10.144  534.123   15.089  517.085   13.703  231.078   3.2650  227.367   3.0135 3.710648 4.443087 
1 1 1    6   13   19 o   79.553   3.2293   64.185   4.9660   59.802   7.9885   66.945   6.3398   77.304   5.1670   81.803   3.8750 -4.499695 6.458567 
1 1 1    6   13   20 o  548.933   2.9393  3014.30   32.227  3006.39   44.418  3023.09   46.830  548.179   4.0514  549.686   4.2597 -1.506653 5.878690 
1 1 1    6   13   21 o  258.873   2.4344  669.238   12.482  678.543   19.086  662.284   16.499  260.437   3.6641  257.310   3.2061 3.127106 4.868799 
1 1 1    6   13   22 o  578.492   3.3428  3350.04   38.455  3338.52   57.490  3359.36   51.732  577.570   4.9769  579.415   4.4641 -1.845703 6.685668 
1 1 1    6   13   23 o  351.289   2.0445  1235.51   14.305  1247.04   19.424  1221.83   21.147  353.087   2.7506  349.490   3.0255 3.597595 4.088925 
1 1 1    6   13   24 o  266.144   1.7581  707.428   9.2710  700.786   12.272  716.258   14.150  264.695   2.3181  267.592   2.6439 -2.897339 3.516281 
1 1 1    6   13   25 o  240.573   1.4734  578.468   7.0866  594.313   10.190  563.627   9.8618  243.761   2.0902  237.385   2.0772 6.376251 2.946774 
1 1 1    6   13   26 o  409.722   2.2822  1679.60   18.701  1681.63   26.457  1677.57   26.439  409.970   3.2267  409.474   3.2284 0.4955139 4.564437 
1 1 1    6   13   27 o  167.671   1.5066  281.444   5.0364  278.086   7.3973  284.346   6.8762  166.736   2.2183  168.605   2.0391 -1.869934 3.013112 
1 1 1    6   13   28 o  167.514   1.7391  282.857   5.6904  270.429   8.9730  291.218   7.3597  164.405   2.7289  170.624   2.1567 -6.219009 3.478270 
1 1 1    6   13   29 o  316.794   1.8072  1003.73   11.446  1018.64   16.457  989.758   15.930  319.070   2.5789  314.517   2.5325 4.552673 3.614429 
1 1 1    6   13   30 o  260.494   1.5374  678.852   8.0090  676.703   11.235  681.073   11.421  260.076   2.1599  260.913   2.1886 -0.8368530 3.074900 
1 1 1    6   13   31 o  178.008   1.2412  316.843   4.4164  320.662   6.3671  313.302   6.1311  179.040   1.7781  176.975   1.7322 2.065231 2.482388 
1 1 1    6   13   32 o  112.704   1.0737  127.130   2.4189  130.040   3.3896  124.109   3.4529  114.020   1.4864  111.388   1.5499 2.631584 2.147497 
1 1 1    6   13   33 f  184.212   1.2583  339.496   4.6352  339.443   6.4963  339.552   6.6156  184.198   1.7634  184.226   1.7955 -0.2793884E-01 2.516636 
1 1 1    6   13   34 o   95.954   0.9632   92.088   1.8483   93.986   2.6284   90.231   2.5997   96.932   1.3558   94.975   1.3686 1.956352 1.926450 
1 1 1    6   13   35 o  144.242   0.9612  207.698   2.7592  203.975   3.7062  212.326   4.1328  142.797   1.2977  145.687   1.4184 -2.889297 1.922469 
1 1 1    6   13   36 o  147.383   0.9135  217.300   2.6926  217.224   3.8018  217.377   3.8140  147.357   1.2900  147.409   1.2937 -0.5169678E-01 1.826932 
1 1 1    6   13   37 o  163.169   1.0609  265.962   3.4513  261.165   4.6793  271.685   5.1110  161.561   1.4482  164.776   1.5509 -3.215347 2.121885 
1 1 1    6   13   38 o   71.634   0.8101   51.336   1.1605   51.187   1.6488   51.483   1.6337   71.531   1.1525   71.738   1.1386 -0.2071915 1.620134 
1 1 1    6   13   39 o  153.542   0.8901  235.869   2.7332  235.187   3.8578  236.557   3.8729  153.319   1.2581  153.765   1.2593 -0.4458160 1.780111 
1 1 1    6   13   40 o   64.918   0.7573   42.130   0.9827   43.162   1.4166   41.172   1.3645   65.684   1.0783   64.152   1.0635 1.531906 1.514518 
1 1 1    6   13   41 o   80.820   0.6954   65.315   1.1237   63.192   1.5721   67.533   1.6067   79.477   0.9890   82.162   0.9778 -2.684669 1.390740 
1 1 1    6   13   42 o  139.657   0.8041  195.152   2.2459  195.841   3.1893  194.475   3.1631  139.902   1.1399  139.413   1.1344 0.4883423 1.608176 
1 1 1    6   13   43 o  164.380   0.8907  270.395   2.9281  273.250   4.1742  267.628   4.1087  165.234   1.2631  163.527   1.2563 1.707977 1.781472 
1 1 1    6   13   44 o  134.755   0.8786  181.479   2.3529  184.181   3.5437  179.349   3.1465  135.645   1.3062  133.866   1.1752 1.778275 1.757108 
1 1 1    6   13   45 o   65.455   0.5852   42.863   0.7660   42.581   1.0832   43.145   1.0834   65.239   0.8301   65.670   0.8249 -0.4312057 1.170302 
1 1 1    6   13   46 o   35.483   0.6805   12.545   0.4817   13.329   0.7137   11.890   0.6527   36.496   0.9778   34.470   0.9468 2.026043 1.361071 
1 1 1    6   13   47 o  128.082   0.7274  164.111   1.8598  165.628   2.7201  162.779   2.5487  128.634   1.0573  127.530   0.9993 1.104729 1.454774 
1 1 1    6   13   48 o   44.358   0.4314   19.889   0.3669   20.434   0.4610   18.947   0.6058   45.198   0.5100   43.517   0.6960 1.681095 0.8628931 
1 1 1    6   13   49 o  101.465   0.6779  103.021   1.3746  102.187   1.9014  103.935   1.9894  101.036   0.9409  101.893   0.9762 -0.8568497 1.355883 
1 1 1    6   13   50 o   45.731   0.5989   20.927   0.5472   20.801   0.7563   21.065   0.7928   45.588   0.8295   45.874   0.8640 -0.2864494 1.197772 
1 1 1    6   13   51 o   16.032   1.2294   2.5801   0.3940   2.4933   0.5476   2.6731   0.5673   15.753   1.7382   16.311   1.7391 -0.5580940 2.458816 
1 1 1    6   13   52 o   76.013   0.6522   57.384   0.9586   59.740   1.5858   56.028   1.2034   77.219   1.0268   74.808   0.8043 2.410301 1.304309 
1 1 1    6   13   53 o   29.275   0.5989   8.7885   0.3342   7.8639   0.5484   9.3346   0.4215   28.013   0.9789   30.537   0.6902 -2.523350 1.197732 
1 1 1    6   13   54 o   35.822   0.8337   12.901   0.5954   13.162   0.8154   12.603   0.8715   36.217   1.1257   35.427   1.2300 0.7897606 1.667414 
1 1 1    6   13   55 o   23.269   1.0633   5.4473   0.4928   5.3949   0.6657   5.5108   0.7329   23.153   1.4376   23.386   1.5669 -0.2332916 2.126514 
1 1 1    6   13   56 o   14.900   1.4785   2.2282   0.4365   1.8492   0.5839   2.7079   0.6570   13.474   2.1669   16.326   2.0122 -2.851492 2.957058 
1 1 1    6   13   57 o   15.912   1.3124   2.5857   0.4037   2.6170   0.5113   2.5339   0.6577   16.076   1.5903   15.748   2.0882 0.3280315 2.624839 
1 1 1    6   13   58 o   21.299   0.9066   4.5643   0.3789   4.4926   0.4887   4.6725   0.5999   21.110   1.1575   21.489   1.3958 -0.3790970 1.813297 
1 1 1    6   13   59 o   33.917   0.6069   11.705   0.4038   12.386   0.5317   10.777   0.6208   35.117   0.7571   32.717   0.9487 2.399574 1.213753 
1 1 1    6   13   60 o   7.5775   1.7580   0.5842   0.3037   0.5437   0.3952   0.6426   0.4745   7.2716   2.3701   7.8835   2.5970 -0.6118646 3.515956 
1 1 1    6   13   61 o   5.3491   1.5696   0.0942   0.2818   0.2326   0.3648  -0.1105   0.4438   5.6954   2.2206   5.0028   2.2190 0.6926255 3.139282 
1 1 1    6   13   62 o   12.917   1.0474   1.8105   0.2531   2.0620   0.3222   1.4054   0.4090   14.231   1.1322   11.603   1.7625 2.628377 2.094839 
1 1 1    6   13   63 o   12.598   0.9374   1.6804   0.2206   1.7771   0.2727   1.4972   0.3752   13.210   1.0322   11.985   1.5652 1.224497 1.874888 
1 1 1    6   13   64 o   21.938   0.4892   4.9470   0.2047   5.1713   0.2571   4.5587   0.3382   22.665   0.5671   21.211   0.7973 1.453657 0.9784452 
1 1 1    6   13   65 o   17.742   0.5325   3.2755   0.1791   3.4697   0.2245   2.9356   0.2970   18.532   0.6056   16.952   0.8760 1.579990 1.064977 
1 1 1    6   13   66 o   3.4949   1.1364  -0.1245   0.1761  -0.0868   0.2186  -0.1941   0.2970   3.3479   1.5173   3.6420   1.6923 -0.2940705 2.272891 
1 1 1    6   13   67 o   3.5212   1.1095  -0.0753   0.1680   0.0782   0.2132  -0.3270   0.2730   3.9233   1.6355   3.1192   1.4995 0.8041170 2.218920 
1 1 1    6   13   68 o   14.286   0.7970   2.2757   0.2102   1.8862   0.3543   2.4872   0.2611   13.098   1.3526   15.474   0.8436 -2.376718 1.594091 
1 1 1    6   13   69 o   3.8830   1.1650   0.0694   0.1491   0.0259   0.1826   0.1563   0.2583   3.3836   1.4650   4.3824   1.8118 -0.9988272 2.329991 
1 1 1    6   13   70 o   3.9486   1.1670   0.0954   0.1632   0.2294   0.2237  -0.0572   0.2388   4.5023   1.7421   3.3950   1.5533 1.107315 2.334017 
1 1 1    6   13   71 o   3.3760   1.0563   0.0218   0.1451   0.1216   0.2009  -0.0871   0.2098   3.7390   1.5746   3.0130   1.4085 0.7260339 2.112640 
1 1 1    6   13   72 o   5.8167   0.9213   0.4314   0.1069   0.3264   0.1626   0.5112   0.1418   4.9364   1.5081   6.6970   1.0586 -1.760592 1.842513 
1 1 1    6   13   73 o   3.5094   0.9520   0.1362   0.0935   0.1208   0.1447   0.1473   0.1225   3.4502   1.3821   3.5686   1.3095 -0.1184740 1.903940 
1 1 1    6   13   74 o   5.6333   0.7288   0.3873   0.0759   0.2665   0.1192   0.4696   0.0984   4.6377   1.2545   6.6288   0.7422 -1.991103 1.457598 
1 1 1    6   13   75 o   2.1740   0.7133  -0.0631   0.0739  -0.0402   0.1136  -0.0800   0.0973   2.3516   1.0740   1.9964   0.9389 0.3551323 1.426537 
1 1 1    6   13   76 o   2.5119   0.7383   0.0281   0.0644  -0.0325   0.0980   0.0740   0.0854   2.2179   1.0086   2.8058   1.0783 -0.5879083 1.476501 
1 1 1    6   13   77 o   3.2456   0.7501   0.1204   0.0556   0.1191   0.0861   0.1213   0.0729   3.2409   1.1065   3.2503   1.0131 -0.9466887E-02 1.500212 
1 1 1    6   13   78 o   3.1853   0.6910   0.1180   0.0491   0.0878   0.0785   0.1374   0.0629   2.8989   1.0497   3.4717   0.8988 -0.5727663 1.381930 
1 1 1    6   13   79 o   5.9585   0.5687   0.3009   0.0561   0.2456   0.0619   0.5570   0.1332   4.8341   0.6400   7.0830   0.9403 -2.248965 1.137450 
1 1 1    6   14    0 o  1071.53   5.2261 11488.82  158.373 11488.82  158.373 11488.82  158.373  1071.53   7.3908  1071.53   7.3908 0.000000 0.000000 
1 1 1    6   14    1 o  407.836   2.3179  1663.51   18.906  1655.35   26.566  1671.88   26.910  406.823   3.2651  408.848   3.2910 -2.025452 4.635881 
1 1 1    6   14    2 o  657.998   3.4871  4332.57   45.875  4384.60   64.286  4278.58   65.485  662.029   4.8553  653.968   5.0067 8.061584 6.974300 
1 1 1    6   14    3 f  493.793   2.5019  2438.22   24.703  2411.16   34.505  2466.68   35.384  490.983   3.5138  496.602   3.5626 -5.619812 5.003898 
1 1 1    6   14    4 o  773.543   3.8032  5986.64   58.838  5971.06   82.937  6002.43   83.483  772.531   5.3679  774.556   5.3891 -2.025208 7.606367 
1 1 1    6   14    5 o  104.018   1.7724  107.746   3.6195  110.591   5.7254  105.853   4.6715  105.155   2.7224  102.880   2.2704 2.275337 3.544833 
1 1 1    6   14    6 o  404.788   2.1037  1638.49   17.028  1623.02   23.824  1654.65   24.348  402.835   2.9570  406.741   2.9930 -3.906372 4.207406 
1 1 1    6   14    7 o  512.367   2.5845  2625.82   26.484  2631.61   37.562  2620.10   37.348  512.928   3.6615  511.805   3.6486 1.122925 5.169059 
1 1 1    6   14    8 o  903.350   4.4218  8166.50   79.888  8143.49  112.619  8189.81  113.342  902.071   6.2422  904.630   6.2645 -2.559265 8.843632 
1 1 1    6   14    9 o  191.485   1.3597  366.078   5.2027  350.474   7.1847  383.279   7.5438  187.203   1.9190  195.768   1.9267 -8.565125 2.719313 
1 1 1    6   14   10 o  493.003   2.6166  2430.30   25.675  2440.54   38.278  2421.93   34.617  493.940   3.8748  492.066   3.5175 1.873596 5.233279 
1 1 1    6   14   11 o  344.872   2.3330  1190.27   16.072  1176.51   23.242  1202.88   22.249  342.958   3.3885  346.786   3.2078 -3.827576 4.666030 
1 1 1    6   14   12 o  185.339   1.3450  343.522   4.9854  341.126   7.0281  345.949   7.0730  184.688   1.9027  185.989   1.9015 -1.300919 2.689942 
1 1 1    6   14   13 o  923.464   4.5137  8535.84   83.359  8586.54  118.722  8486.53  117.071  926.164   6.4093  920.763   6.3573 5.401672 9.027405 
1 1 1    6   14   14 o  486.542   3.0368  2369.45   29.322  2377.26   39.144  2359.47   44.261  487.471   4.0150  485.614   4.5572 1.856903 6.073620 
1 1 1    6   14   15 o  104.751   1.5624  109.824   3.2703  112.199   4.5616  107.313   4.6910  105.917   2.1534  103.585   2.2643 2.332520 3.124774 
1 1 1    6   14   16 o  265.129   1.9355  702.242   10.222  712.197   15.196  694.014   13.816  266.841   2.8474  263.417   2.6224 3.423981 3.871006 
1 1 1    6   14   17 o  378.844   1.9811  1435.45   15.009  1442.63   21.366  1428.46   21.090  379.778   2.8129  377.909   2.7903 1.868439 3.962154 
1 1 1    6   14   18 o  216.280   1.6958  468.133   7.2968  470.689   9.8435  465.015   10.871  216.938   2.2687  215.623   2.5209 1.315201 3.391510 
1 1 1    6   14   19 o  503.917   2.5331  2540.20   25.528  2550.41   36.299  2530.21   35.909  504.918   3.5945  502.915   3.5701 2.002655 5.066173 
1 1 1    6   14   20 o  429.168   2.2948  1842.47   19.697  1839.30   27.851  1845.66   27.861  428.797   3.2475  429.538   3.2432 -0.7410889 4.589604 
1 1 1    6   14   21 o  358.878   2.0282  1288.29   14.534  1288.70   21.159  1287.91   19.999  358.930   2.9475  358.826   2.7867 0.1046143 4.056315 
1 1 1    6   14   22 o  288.422   1.8675  831.856   10.768  840.232   15.487  824.016   14.983  289.827   2.6718  287.018   2.6100 2.808594 3.735064 
1 1 1    6   14   23 o  362.388   3.1347  1316.80   22.602  1289.42   33.527  1339.60   30.602  358.912   4.6707  365.864   4.1821 -6.951538 6.269360 
1 1 1    6   14   24 o  187.113   1.7089  350.502   6.3713  353.668   8.6651  346.776   9.4004  188.036   2.3041  186.190   2.5244 1.846207 3.417835 
1 1 1    6   14   25 o   33.948   4.7318   12.232   3.0966   14.835   4.1583   8.9915   4.6395   38.485   5.4025   29.411   7.7700 9.073826 9.463630 
1 1 1    6   14   26 o  145.070   1.4621  210.426   4.2386  208.531   5.8642  212.499   6.1333  144.387   2.0307  145.753   2.1040 -1.365814 2.924166 
1 1 1    6   14   27 o  236.714   1.7584  560.948   8.2923  564.526   11.259  556.706   12.259  237.545   2.3699  235.884   2.5985 1.661652 3.516887 
1 1 1    6   14   28 f  147.311   1.5840  216.988   4.6509  218.500   6.8790  215.716   6.3123  147.780   2.3274  146.841   2.1494 0.9390717 3.168075 
1 1 1    6   14   29 o  148.003   1.2802  219.120   3.7894  218.647   5.3420  219.599   5.3761  147.843   1.8067  148.164   1.8142 -0.3214874 2.560372 
1 1 1    6   14   30 o   19.560   4.0231   3.8949   1.7484   5.3247   2.3843   2.2317   2.5716   22.587   5.3530   16.533   6.0072 6.054010 8.046215 
1 1 1    6   14   31 o  146.039   1.3035  212.789   3.7980  221.263   5.6098  205.617   5.1607  148.715   1.8861  143.363   1.7999 5.351364 2.607089 
1 1 1    6   14   32 o  288.128   1.6514  830.764   9.4831  832.047   14.014  829.680   12.880  288.323   2.4303  287.932   2.2366 0.3907166 3.302839 
1 1 1    6   14   33 o  162.411   1.0107  263.872   3.2826  264.359   4.6129  263.371   4.6723  162.564   1.4188  162.259   1.4398 0.3048401 2.021368 
1 1 1    6   14   34 o  111.499   0.8848  124.372   1.9729  125.657   2.7796  123.067   2.8007  112.080   1.2400  110.918   1.2625 1.161926 1.769633 
1 1 1    6   14   35 o   68.613   0.9865   47.079   1.3482   46.891   1.8246   47.306   2.0010   68.463   1.3326   68.762   1.4550 -0.2996216 1.972996 
1 1 1    6   14   36 o  265.116   1.3682  703.516   7.2544  708.594   10.331  698.576   10.189  266.059   1.9415  264.173   1.9284 1.885651 2.736478 
1 1 1    6   14   37 o   82.562   0.8594   68.179   1.4189   66.654   1.9913   69.753   2.0224   81.624   1.2198   83.500   1.2110 -1.875908 1.718863 
1 1 1    6   14   38 o   68.342   0.8024   46.726   1.0967   46.752   1.5534   46.700   1.5486   68.361   1.1362   68.323   1.1333 0.3788757E-01 1.604760 
1 1 1    6   14   39 o   66.343   0.7686   44.033   1.0196   44.048   1.4569   44.017   1.4274   66.354   1.0978   66.331   1.0760 0.2284241E-01 1.537169 
1 1 1    6   14   40 o   28.024   1.3451   7.8588   0.7535   8.0618   1.0877   7.6715   1.0448   28.371   1.9168   27.677   1.8875 0.6945934 2.690145 
1 1 1    6   14   41 o   93.364   0.6936   87.160   1.2947   88.867   1.8628   85.564   1.8007   94.248   0.9882   92.481   0.9736 1.767204 1.387243 
1 1 1    6   14   42 o   50.359   0.7551   25.343   0.7594   25.937   1.1096   24.820   1.0416   50.913   1.0897   49.805   1.0457 1.107262 1.510295 
1 1 1    6   14   43 o  102.467   0.6715  105.042   1.3762  105.883   1.9578  104.221   1.9347  102.872   0.9516  102.062   0.9478 0.8102112 1.343096 
1 1 1    6   14   44 o   46.386   0.7086   21.530   0.6569   21.563   0.9474   21.499   0.9116   46.420   1.0205   46.353   0.9833 0.6731796E-01 1.417168 
1 1 1    6   14   45 o   47.061   0.6595   22.183   0.6201   21.459   0.8872   22.875   0.8671   46.308   0.9579   47.814   0.9068 -1.505577 1.319027 
1 1 1    6   14   46 o   33.461   0.7799   11.193   0.5206   11.414   0.7671   11.005   0.7089   33.765   1.1359   33.157   1.0690 0.6084404 1.559817 
1 1 1    6   14   47 o  117.950   0.6881  139.253   1.6233  138.937   2.2945  139.569   2.2970  117.816   0.9738  118.084   0.9726 -0.2676926 1.376292 
1 1 1    6   14   48 o   11.460   1.6878   1.3570   0.3741   1.6280   0.5553   1.1319   0.5061   12.525   2.3030   10.396   2.4680 2.129439 3.375635 
1 1 1    6   14   49 o   67.111   0.5017   45.089   0.6721   44.707   0.9793   45.429   0.9242   66.841   0.7326   67.381   0.6858 -0.5400162 1.003491 
1 1 1    6   14   50 o   31.768   0.3834   9.4601   0.1696   9.2266   0.1820   11.006   0.4682   30.373   0.2995   33.162   0.7059 -2.788681 0.7667882 
1 1 1    6   14   51 o   12.412   1.6222   1.6123   0.3889   1.2952   0.5654   1.8970   0.5358   11.097   2.5920   13.727   1.9514 -2.630520 3.244452 
1 1 1    6   14   52 o   74.479   0.5692   55.554   0.8470   55.700   1.1726   55.395   1.2246   74.584   0.7861   74.375   0.8233 0.2087936 1.138307 
1 1 1    6   14   53 o   32.923   0.4415   10.841   0.2885   10.927   0.4369   10.774   0.3841   33.038   0.6612   32.808   0.5853 0.2293167 0.8830431 
1 1 1    6   14   54 o   17.452   1.1985   2.9453   0.2764   2.9045   0.2945   3.2457   0.7995   17.023   0.8650   17.881   2.2356 -0.8574924 2.397093 
1 1 1    6   14   55 o   30.565   0.8869   9.4615   0.5362   9.9121   0.7182   8.8937   0.8061   31.408   1.1433   29.722   1.3561 1.686251 1.773779 
1 1 1    6   14   56 o   25.472   0.9421   6.5542   0.4717   6.6042   0.6143   6.4823   0.7362   25.611   1.1994   25.333   1.4531 0.2779350 1.884139 
1 1 1    6   14   57 o   29.318   0.7792   8.7190   0.4504   9.0836   0.5969   8.2366   0.6865   30.054   0.9930   28.582   1.2010 1.472504 1.558325 
1 1 1    6   14   58 o   36.154   0.6329   13.120   0.4524   12.972   0.5948   13.323   0.6968   35.928   0.8277   36.381   0.9577 -0.4523010 1.265805 
1 1 1    6   14   59 o   42.781   0.5660   18.537   0.4761   19.201   0.6254   17.621   0.7342   43.723   0.7152   41.839   0.8774 1.883648 1.131910 
1 1 1    6   14   60 o   21.755   0.8080   4.7910   0.3511   4.6470   0.4821   4.9537   0.5124   21.412   1.1258   22.098   1.1593 -0.6862831 1.616023 
1 1 1    6   14   61 f   27.969   0.5957   7.9423   0.3303   8.2997   0.4452   7.5046   0.4927   28.693   0.7758   27.244   0.9042 1.448149 1.191408 
1 1 1    6   14   62 o   13.963   0.9931   2.0347   0.2736   2.3336   0.3796   1.7115   0.3947   15.085   1.2581   12.841   1.5370 2.244529 1.986248 
1 1 1    6   14   63 o   14.125   1.0785   2.1408   0.2794   2.2386   0.3394   1.9351   0.4921   14.772   1.1487   13.477   1.8258 1.294748 2.157083 
1 1 1    6   14   64 o   5.6597   1.5190   0.2344   0.2461   0.0359   0.3248   0.5023   0.3773   4.5764   1.9673   6.7431   2.3151 -2.166640 3.038095 
1 1 1    6   14   65 o   20.144   0.7377   4.2226   0.2943   4.0275   0.4416   4.3784   0.3948   19.669   1.1226   20.619   0.9573 -0.9502277 1.475311 
1 1 1    6   14   66 o   5.6533   1.4107   0.3595   0.2009   0.4187   0.2625   0.2758   0.3122   5.9915   1.9301   5.3150   2.0580 0.6764441 2.821448 
1 1 1    6   14   67 o   5.6957   1.4154   0.3833   0.2048   0.4802   0.2774   0.2673   0.3036   6.2450   1.9816   5.1463   2.0215 1.098755 2.830762 
1 1 1    6   14   68 o   8.7483   1.0272   0.8703   0.1755   0.8039   0.2449   0.9406   0.2517   8.3088   1.5311   9.1878   1.3698 -0.8790245 2.054438 
1 1 1    6   14   69 f   8.7887   0.7357   0.8390   0.1283   0.9153   0.1775   0.7555   0.1857   9.2588   0.9588   8.3186   1.1162 0.9402504 1.471455 
1 1 1    6   14   70 o   3.5854   0.9804   0.1144   0.1077   0.2083   0.1461   0.0029   0.1592   4.1688   1.4400   3.0019   1.3307 1.166910 1.960709 
1 1 1    6   14   71 o   2.6522   0.8775  -0.0845   0.1099  -0.1207   0.1368  -0.0186   0.1847   2.2856   1.0897   3.0189   1.3759 -0.7332816 1.755093 
1 1 1    6   14   72 o   2.5425   0.8106  -0.0205   0.0876  -0.0338   0.1241  -0.0072   0.1238   2.4836   1.1308   2.6014   1.1617 -0.1178780 1.621208 
1 1 1    6   14   73 o   6.1028   0.6047   0.4100   0.0729   0.3696   0.1076   0.4443   0.0992   5.7745   0.9318   6.4312   0.7709 -0.6566963 1.209356 
1 1 1    6   14   74 o   3.3870   0.8099   0.1321   0.0671   0.0915   0.0988   0.1669   0.0915   3.0328   1.1618   3.7412   1.1286 -0.7084553 1.619706 
1 1 1    6   14   75 o   3.2908   0.7629   0.1177   0.0605   0.1773   0.0891   0.0666   0.0825   3.8600   1.1001   2.7216   1.0572 1.138361 1.525767 
1 1 1    6   14   76 o   2.4356   0.6967   0.0336   0.0553  -0.0144   0.0813   0.0751   0.0755   2.1152   0.9431   2.7560   1.0256 -0.6408062 1.393322 
1 1 1    6   14   77 o   2.1711   0.6552   0.0129   0.0501   0.0164   0.0743   0.0099   0.0679   2.2346   0.9501   2.1075   0.9025 0.1271403 1.310438 
1 1 1    6   14   78 o   3.0405   0.6336   0.1045   0.0411   0.1021   0.0603   0.1065   0.0562   3.0094   0.9179   3.0716   0.8736 -0.6223774E-01 1.267186 
1 1 1    6   15    0 o   95.659   1.6890   91.683   4.5634   91.683   4.5634   91.683   4.5634   95.659   2.3885   95.659   2.3885 0.000000 0.000000 
1 1 1    6   15    1 o  333.264   2.1435  1111.20   14.267  1104.46   20.704  1117.29   19.687  332.300   3.1152  334.229   2.9451 -1.928864 4.286964 
1 1 1    6   15    2 o  357.044   1.9016  1274.91   13.578  1267.73   19.070  1282.29   19.338  356.026   2.6781  358.063   2.7004 -2.037567 3.803259 
1 1 1    6   15    3 o  319.537   1.7524  1021.11   11.199  1014.67   15.750  1027.70   15.927  318.518   2.4724  320.556   2.4842 -2.037628 3.504841 
1 1 1    6   15    4 o  410.145   2.2297  1682.55   18.290  1682.23   25.889  1682.87   25.843  410.105   3.1564  410.184   3.1501 -0.7849121E-01 4.459393 
1 1 1    6   15    5 o  411.458   2.1380  1693.14   17.592  1705.72   25.085  1680.96   24.679  412.961   3.0372  409.955   3.0099 3.006348 4.276020 
1 1 1    6   15    6 o  490.131   2.4837  2402.94   24.346  2406.84   34.503  2399.08   34.359  490.526   3.5170  489.736   3.5079 0.7905579 4.967342 
1 1 1    6   15    7 o  448.437   2.2972  2011.34   20.602  2021.41   29.324  2001.53   28.950  449.545   3.2615  447.330   3.2359 2.215302 4.594364 
1 1 1    6   15    8 o  513.337   2.5892  2635.73   26.580  2617.74   37.287  2654.32   37.901  511.557   3.6444  515.117   3.6789 -3.560455 5.178407 
1 1 1    6   15    9 o  547.349   2.7432  2996.98   30.029  2987.79   42.331  3006.28   42.606  546.505   3.8729  548.193   3.8861 -1.687744 5.486411 
1 1 1    6   15   10 o  162.962   1.6794  265.769   5.3019  264.938   8.6417  266.270   6.7140  162.754   2.6548  163.169   2.0574 -0.4148254 3.358711 
1 1 1    6   15   11 o   22.942   5.1417   5.0758   2.6804   3.8528   3.7133   6.4064   3.8731   20.822   7.2523   25.063   7.2906 -4.240629 10.28341 
1 1 1    6   15   12 o  101.315   1.5855  102.662   3.2126  104.023   4.5492  101.309   4.5374  101.985   2.2303  100.645   2.2541 1.339401 3.171056 
1 1 1    6   15   13 o  462.782   2.5453  2141.89   23.316  2138.71   30.831  2146.13   35.636  462.393   3.3339  463.171   3.8470 -0.7779236 5.090570 
1 1 1    6   15   14 o  356.858   2.0274  1273.91   14.461  1269.48   20.796  1278.05   20.123  356.257   2.9186  357.459   2.8148 -1.202362 4.054789 
1 1 1    6   15   15 o  269.327   1.7557  725.062   9.4365  731.906   13.837  719.111   12.902  270.513   2.5576  268.141   2.4059 2.372253 3.511337 
1 1 1    6   15   16 o  497.189   2.5099  2472.81   24.958  2463.88   35.159  2481.90   35.433  496.283   3.5422  498.094   3.5569 -1.810730 5.019850 
1 1 1    6   15   17 o  182.704   1.8636  333.007   6.7515  340.388   10.292  327.432   8.9451  184.474   2.7896  180.934   2.4719 3.540100 3.727254 
1 1 1    6   15   18 o  146.146   1.4155  212.318   4.1109  202.889   5.4643  224.615   6.2401  142.430   1.9182  149.861   2.0820 -7.430496 2.830939 
1 1 1    6   15   19 o  242.984   1.7270  591.002   8.3819  580.368   12.104  600.801   11.619  240.881   2.5124  245.087   2.3703 -4.206726 3.454067 
1 1 1    6   15   20 o  646.682   3.4968  4186.02   45.226  4171.43   63.787  4200.77   64.133  645.549   4.9405  647.814   4.9499 -2.264771 6.993589 
1 1 1    6   15   21 o  355.411   2.2385  1266.51   15.712  1245.76   24.110  1281.83   20.714  352.862   3.4163  357.960   2.8933 -5.098236 4.476914 
1 1 1    6   15   22 o  460.545   2.5429  2122.15   23.420  2135.22   33.420  2109.54   32.830  461.936   3.6174  459.154   3.5750 2.782043 5.085854 
1 1 1    6   15   23 o   64.899   2.0932   42.202   2.7128   43.877   3.7861   40.435   3.8888   66.225   2.8585   63.572   3.0586 2.652828 4.186426 
1 1 1    6   15   24 o  324.676   1.8788  1054.56   12.199  1059.71   17.349  1049.52   17.158  325.460   2.6653  323.892   2.6486 1.567566 3.757560 
1 1 1    6   15   25 o  381.652   2.4122  1459.46   18.310  1473.70   24.696  1442.08   27.287  383.740   3.2178  379.564   3.5945 4.175507 4.824419 
1 1 1    6   15   26 o   38.150   3.2678   14.549   2.4898   15.181   3.6416   13.995   3.4118   38.925   4.6778   37.376   4.5642 1.548767 6.535567 
1 1 1    6   15   27 o  135.133   1.2804  182.678   3.4600  186.187   4.8984  179.184   4.8879  136.429   1.7952  133.838   1.8261 2.591125 2.560735 
1 1 1    6   15   28 o   97.223   1.3385   94.593   2.5996  100.418   3.6940   88.878   3.6592  100.191   1.8435   94.256   1.9411 5.934631 2.676956 
1 1 1    6   15   29 o  165.845   1.2653  274.188   4.1179  270.282   5.3132  280.062   6.5165  164.377   1.6162  167.312   1.9474 -2.935654 2.530695 
1 1 1    6   15   30 o  105.499   1.1683  111.473   2.4618  114.447   3.4222  108.284   3.5440  106.961   1.5997  104.038   1.7032 2.922218 2.336682 
1 1 1    6   15   31 o  114.400   1.1330  130.722   2.5400  129.908   3.2741  131.952   4.0254  113.958   1.4365  114.842   1.7526 -0.8839188 2.266089 
1 1 1    6   15   32 o   20.894   3.6675   4.5331   1.5256   5.0326   2.2440   4.1038   2.0803   21.943   5.1885   19.845   5.1847 2.097345 7.334965 
1 1 1    6   15   33 o  143.791   1.0595  206.898   3.0464  209.917   4.2858  203.816   4.3309  144.852   1.4794  142.730   1.5172 2.122223 2.119058 
1 1 1    6   15   34 o  145.480   0.9789  211.729   2.8481  215.449   4.0454  208.073   4.0104  146.747   1.3784  144.213   1.3904 2.534195 1.957855 
1 1 1    6   15   35 o  191.693   1.1244  367.706   4.3105  371.244   6.1148  364.212   6.0774  192.609   1.5874  190.776   1.5928 1.833221 2.248721 
1 1 1    6   15   36 o  246.498   1.3819  608.318   6.7473  608.316   8.9446  608.321   10.278  246.517   1.8142  246.478   2.0849 0.3852844E-01 2.763741 
1 1 1    6   15   37 o   54.512   0.9433   29.732   1.0284   30.046   1.4588   29.423   1.4501   54.798   1.3310   54.226   1.3370 0.5712967 1.886621 
1 1 1    6   15   38 f   31.549   1.3275   9.9681   0.8375   9.9020   1.1924   10.032   1.1766   31.446   1.8960   31.653   1.8586 -0.2072964 2.655029 
1 1 1    6   15   39 o   38.106   1.0997   14.536   0.8348   14.534   1.2372   14.538   1.1310   38.102   1.6235   38.110   1.4839 -0.8399963E-02 2.199460 
1 1 1    6   15   40 o   93.057   0.7288   86.419   1.3488   88.666   2.0281   84.637   1.8061   94.137   1.0772   91.978   0.9818 2.159187 1.457512 
1 1 1    6   15   41 o   45.131   0.8942   20.339   0.8059   21.178   1.1806   19.608   1.1027   45.999   1.2833   44.263   1.2457 1.736301 1.788448 
1 1 1    6   15   42 o   76.952   0.6728   59.246   1.0353   59.308   1.4791   59.187   1.4496   76.990   0.9606   76.913   0.9424 0.7744598E-01 1.345643 
1 1 1    6   15   43 o   44.059   0.7944   19.396   0.6975   19.795   1.0359   19.065   0.9434   44.471   1.1647   43.647   1.0807 0.8243980 1.588877 
1 1 1    6   15   44 o   21.546   1.3414   4.6380   0.5750   4.8125   0.8645   4.4995   0.7701   21.905   1.9733   21.186   1.8174 0.7195415 2.682716 
1 1 1    6   15   45 o   74.362   0.6225   55.253   0.9234   56.389   1.3628   54.290   1.2555   75.066   0.9077   73.659   0.8522 1.407349 1.245089 
1 1 1    6   15   46 o   36.795   0.7347   13.567   0.5383   13.395   0.7964   13.712   0.7305   36.577   1.0886   37.012   0.9869 -0.4347572 1.469333 
1 1 1    6   15   47 o   99.185   0.6327   98.464   1.2550   99.345   1.7779   97.588   1.7718   99.627   0.8923   98.742   0.8972 0.8850021 1.265363 
1 1 1    6   15   48 o   29.834   0.7334   8.9566   0.4336   8.5520   0.6502   9.2807   0.5820   29.221   1.1126   30.447   0.9557 -1.225801 1.466731 
1 1 1    6   15   49 o   27.036   0.7002   7.2508   0.3749   7.7995   0.5798   6.8565   0.4915   27.905   1.0389   26.167   0.9391 1.737244 1.400399 
1 1 1    6   15   50 o   66.442   0.4797   44.145   0.6367   44.925   0.9249   43.443   0.8779   66.998   0.6902   65.886   0.6663 1.111923 0.9593221 
1 1 1    6   15   51 o   44.455   0.4877   19.636   0.4059   20.194   0.7179   19.374   0.4922   44.908   0.7993   44.002   0.5592 0.9067917 0.9754752 
1 1 1    6   15   52 o   7.0033   1.7443   0.4216   0.2922   0.5123   0.5011   0.3749   0.3596   7.5549   2.6610   6.4517   2.2560 1.103264 3.488668 
1 1 1    6   15   53 o   36.055   0.4564   13.018   0.3290   12.931   0.4702   13.101   0.4605   35.936   0.6543   36.173   0.6365 -0.2368355 0.9128085 
1 1 1    6   15   54 o   27.811   0.3245   7.5027   0.1598   8.2507   0.3160   7.2459   0.1852   28.709   0.5504   26.913   0.3441 1.796223 0.6490469 
1 1 1    6   15   55 o   25.319   1.0209   6.4628   0.5136   6.3896   0.6864   6.5558   0.7741   25.170   1.3636   25.469   1.5198 -0.2988682 2.041868 
1 1 1    6   15   56 o   33.428   0.7557   11.251   0.5037   11.332   0.6879   11.156   0.7397   33.567   1.0247   33.288   1.1110 0.2790298 1.511387 
1 1 1    6   15   57 o   13.496   1.5599   1.9273   0.4065   2.0969   0.5532   1.7283   0.5992   14.296   1.9347   12.695   2.4474 1.601550 3.119719 
1 1 1    6   15   58 o   16.538   1.1253   2.8179   0.3676   2.9945   0.4930   2.5969   0.5515   17.158   1.4367   15.918   1.7323 1.240356 2.250531 
1 1 1    6   15   59 o   12.075   1.2522   1.5025   0.3015   1.4840   0.4098   1.5244   0.4452   12.007   1.7064   12.143   1.8332 -0.1358662 2.504453 
1 1 1    6   15   60 o   18.677   0.8801   3.5627   0.3281   3.3117   0.4643   3.8131   0.4637   18.005   1.2894   19.348   1.1982 -1.342976 1.760136 
1 1 1    6   15   61 o   12.624   1.1184   1.7348   0.2645   1.9566   0.3359   1.3732   0.4289   13.833   1.2142   11.415   1.8786 2.417998 2.236834 
1 1 1    6   15   62 o   5.0626   1.4202   0.1431   0.2313   0.3257   0.2890  -0.1823   0.3858   5.7400   2.0210   4.3852   1.9959 1.354798 2.840385 
1 1 1    6   15   63 o   17.603   0.7560   3.1506   0.2438   3.1061   0.2907   3.2560   0.4476   17.485   0.8314   17.721   1.2629 -0.2356186 1.511974 
1 1 1    6   15   64 o   4.7854   1.3456   0.1492   0.2042   0.2930   0.2684  -0.0484   0.3146   5.3770   1.9420   4.1938   1.8632 1.183259 2.691248 
1 1 1    6   15   65 o   6.7920   1.2997   0.5506   0.1822   0.6228   0.2363   0.4445   0.2863   7.4024   1.6393   6.1816   2.0174 1.220828 2.599447 
1 1 1    6   15   66 o   13.936   0.5187   1.9881   0.1404   1.9762   0.1783   2.0075   0.2277   13.922   0.6404   13.949   0.8163 -0.2667522E-01 1.037483 
1 1 1    6   15   67 o   7.3362   0.9134   0.6075   0.1266   0.6468   0.1635   0.5488   0.1999   7.7991   1.0483   6.8733   1.4960 0.9257951 1.826711 
1 1 1    6   15   68 o   12.742   0.4605   1.6711   0.1129   1.6731   0.1416   1.6677   0.1868   12.802   0.5531   12.681   0.7364 0.1204481 0.9210203 
1 1 1    6   15   69 o   3.4351   1.0376   0.0589   0.1254   0.0978   0.1899   0.0288   0.1670   3.6685   1.5373   3.2017   1.3939 0.4668071 2.075131 
1 1 1    6   15   70 o   3.3959   0.9383   0.0737   0.1026  -0.0595   0.1396   0.2301   0.1513   2.5380   1.1719   4.2537   1.4657 -1.715712 1.876599 
1 1 1    6   15   71 o   8.1293   0.5774   0.7319   0.0912   0.8303   0.1219   0.6071   0.1373   8.8537   0.6887   7.4050   0.9271 1.448735 1.154899 
1 1 1    6   15   72 o   3.7253   0.9018   0.1667   0.0813   0.1881   0.1148   0.1451   0.1153   3.9132   1.2774   3.5375   1.2732 0.3757238 1.803534 
1 1 1    6   15   73 o   2.7083   0.7912   0.0297   0.0738   0.1057   0.1067  -0.0401   0.1023   3.1868   1.2109   2.2299   1.0187 0.9569280 1.582418 
1 1 1    6   15   74 o   3.6009   0.7773   0.1495   0.0647   0.2147   0.0922   0.0861   0.0908   4.2559   1.0804   2.9459   1.1179 1.309998 1.554642 
1 1 1    6   15   75 f   5.6356   0.4907   0.3359   0.0551   0.3456   0.0817   0.3279   0.0747   5.6988   0.7172   5.5724   0.6698 0.1264319 0.9813394 
1 1 1    6   15   76 f   6.8178   0.3876   0.5008   0.0505   0.3957   0.0782   0.5760   0.0662   6.1368   0.6375   7.4988   0.4413 -1.361959 0.7752795 
1 1 1    6   15   77 o   2.8478   0.6584   0.0877   0.0454   0.0481   0.0666   0.1223   0.0621   2.4218   0.9476   3.2738   0.9143 -0.8519969 1.316777 
1 1 1    6   16    0 o  231.387   1.9043  535.665   12.459  535.665   12.459  535.665   12.459  231.387   2.6930  231.387   2.6930 0.000000 0.000000 
1 1 1    6   16    1 o  640.471   3.1780  4104.15   40.708  4102.27   57.565  4106.02   57.574  640.325   4.4950  640.618   4.4936 -0.2926636 6.355918 
1 1 1    6   16    2 o  547.098   2.7463  2994.03   30.047  2973.27   42.174  3015.44   42.820  545.172   3.8680  549.023   3.8997 -3.850647 5.492599 
1 1 1    6   16    3 o  202.620   2.1370  410.641   8.6093  410.688   12.892  410.603   11.567  202.628   3.1811  202.612   2.8544 0.1583862E-01 4.273985 
1 1 1    6   16    4 o  221.911   1.4424  492.366   6.4009  484.527   8.9597  500.538   9.1477  220.108   2.0353  223.715   2.0445 -3.607147 2.884857 
1 1 1    6   16    5 o  345.938   1.9395  1196.94   13.419  1193.81   18.897  1200.13   19.057  345.481   2.7350  346.395   2.7508 -0.9131775 3.879005 
1 1 1    6   16    6 o  232.242   1.5662  539.254   7.2644  542.727   10.575  536.150   9.9962  232.949   2.2698  231.535   2.1587 1.414383 3.132382 
1 1 1    6   16    7 o  320.576   1.9893  1027.68   12.618  1026.33   16.668  1029.48   19.313  320.335   2.6016  320.817   3.0100 -0.4823303 3.978512 
1 1 1    6   16    8 o  459.244   2.5801  2105.71   23.519  2077.35   31.296  2142.51   35.651  455.708   3.4338  462.781   3.8518 -7.072845 5.160166 
1 1 1    6   16    9 o  203.535   1.8062  414.335   7.3525  413.808   10.387  414.865   10.409  203.405   2.5533  203.664   2.5554 -0.2594147 3.612405 
1 1 1    6   16   10 o  478.552   2.4288  2290.82   23.246  2297.23   32.978  2284.50   32.772  479.217   3.4408  477.887   3.4288 1.330048 4.857581 
1 1 1    6   16   11 o  459.157   2.3425  2108.85   21.511  2101.88   30.309  2115.93   30.535  458.393   3.3061  459.922   3.3196 -1.529053 4.685074 
1 1 1    6   16   12 o  111.220   2.1282  123.737   4.7102  123.787   6.3512  123.676   7.0216  111.247   2.8545  111.194   3.1574 0.5313110E-01 4.256463 
1 1 1    6   16   13 o  204.289   1.7480  420.577   6.8471  428.858   8.5880  406.130   11.343  207.076   2.0736  201.503   2.8147 5.572784 3.496092 
1 1 1    6   16   14 o  515.027   2.5898  2653.63   26.677  2657.89   37.790  2649.39   37.663  515.440   3.6658  514.615   3.6594 0.8248291 5.179678 
1 1 1    6   16   15 o  162.880   1.7166  265.400   5.5908  260.582   7.9288  270.164   7.8846  161.410   2.4561  164.351   2.3987 -2.941666 3.433113 
1 1 1    6   16   16 o  221.913   1.6339  492.867   7.1952  489.966   10.858  495.138   9.6076  221.328   2.4529  222.499   2.1590 -1.170517 3.267731 
1 1 1    6   16   17 o  397.426   2.2513  1580.09   17.894  1580.05   25.392  1580.15   25.221  397.419   3.1946  397.433   3.1730 -0.1382446E-01 4.502651 
1 1 1    6   16   18 o  116.805   1.6921  136.454   3.9518  135.890   5.5209  137.047   5.6590  116.558   2.3683  117.052   2.4173 -0.4946823 3.384115 
1 1 1    6   16   19 o  186.046   1.7294  343.728   6.2900  357.835   10.108  334.813   8.0354  189.134   2.6722  182.958   2.1960 6.175598 3.458706 
1 1 1    6   16   20 o  356.412   2.1000  1270.07   14.940  1258.77   20.447  1283.01   21.882  354.717   2.8821  358.108   3.0552 -3.391113 4.200073 
1 1 1    6   16   21 f  142.063   1.5508  201.724   4.3234  202.634   6.8132  201.111   5.5940  142.327   2.3935  141.798   1.9725 0.5285492 3.101557 
1 1 1    6   16   22 o  373.586   2.1150  1396.44   15.803  1394.32   22.297  1398.57   22.400  373.301   2.9865  373.870   2.9958 -0.5682983 4.230071 
1 1 1    6   16   23 o  194.019   1.2612  376.526   4.8936  376.772   6.8766  376.274   6.9655  194.083   1.7716  193.954   1.7957 0.1288757 2.522462 
1 1 1    6   16   24 f   64.861   1.6850   42.553   2.1601   46.233   2.9257   38.142   3.2026   67.981   2.1519   61.741   2.5936 6.240269 3.370049 
1 1 1    6   16   25 o  312.071   1.7254  975.128   10.733  983.121   14.630  965.810   15.796  313.464   2.3336  310.677   2.5421 2.787384 3.450792 
1 1 1    6   16   26 o   29.518   3.0061   8.7123   1.7656   8.5680   2.3709   8.8921   2.6454   29.246   4.0534   29.789   4.4402 -0.5429344 6.012118 
1 1 1    6   16   27 o  105.434   1.3290  111.328   2.7874  112.393   3.7615  110.031   4.1511  105.996   1.7743  104.872   1.9791 1.124184 2.658046 
1 1 1    6   16   28 o  150.248   1.0558  225.693   3.1709  222.428   4.3997  229.223   4.5740  149.118   1.4752  151.378   1.5108 -2.259262 2.111604 
1 1 1    6   16   29 o   24.369   3.1505   6.1632   1.4788   4.4549   2.0819   7.9030   2.1010   20.655   5.0704   28.082   3.7408 -7.427328 6.300951 
1 1 1    6   16   30 o  349.583   1.9111  1223.22   13.339  1229.84   19.459  1217.36   18.322  350.463   2.7762  348.703   2.6272 1.759216 3.822191 
1 1 1    6   16   31 o   41.473   1.8623   17.228   1.5440   16.692   2.1865   17.761   2.1807   40.828   2.6777   42.117   2.5888 -1.289150 3.724542 
1 1 1    6   16   32 o   91.274   1.0716   83.338   1.9560   81.562   2.7470   85.164   2.7859   90.288   1.5213   92.261   1.5098 -1.972488 2.143281 
1 1 1    6   16   33 o   53.844   1.5438   29.336   1.6211   27.559   2.5540   30.535   2.0979   52.456   2.4345   55.232   1.8991 -2.776825 3.087617 
1 1 1    6   16   34 o  140.411   1.0788  197.204   3.0284  194.567   4.2145  200.019   4.3544  139.441   1.5112  141.380   1.5400 -1.938293 2.157608 
1 1 1    6   16   35 o   70.044   1.0815   49.051   1.5135   48.109   2.0863   50.097   2.1991   69.336   1.5045   70.752   1.5541 -1.416527 2.163001 
1 1 1    6   16   36 o   65.591   1.2568   42.993   1.6463   44.430   2.4071   41.731   2.2567   66.618   1.8067   64.565   1.7476 2.052879 2.513582 
1 1 1    6   16   37 o  182.184   1.2396  332.315   4.5168  333.772   6.3995  330.868   6.3760  182.582   1.7525  181.786   1.7537 0.7961273 2.479249 
1 1 1    6   16   38 o  101.225   0.9264  102.903   1.8632   99.094   2.7701  106.049   2.5178   99.504   1.3920  102.947   1.2229 -3.442673 1.852818 
1 1 1    6   16   39 o   61.095   0.8350   37.346   1.0202   37.104   1.4279   37.599   1.4581   60.893   1.1724   61.297   1.1893 -0.4043961 1.670067 
1 1 1    6   16   40 o  119.213   0.9801  141.750   2.3046  145.313   3.5879  139.248   3.0070  120.474   1.4891  117.951   1.2747 2.522011 1.960145 
1 1 1    6   16   41 o   50.651   0.7890   25.689   0.7973   25.470   1.1659   25.880   1.0928   50.448   1.1556   50.855   1.0745 -0.4072151 1.577927 
1 1 1    6   16   42 o   94.250   0.7107   88.898   1.3396   87.763   1.8971   90.027   1.8920   93.650   1.0129   94.851   0.9973 -1.201385 1.421475 
1 1 1    6   16   43 o   72.980   0.7831   53.447   1.1377   54.882   1.5479   51.762   1.6777   74.052   1.0452   71.909   1.1665 2.143242 1.566252 
1 1 1    6   16   44 o   74.393   0.6998   55.349   1.0356   55.786   1.5503   54.997   1.3917   74.655   1.0383   74.131   0.9387 0.5236816 1.399696 
1 1 1    6   16   45 o   57.028   0.6384   32.564   0.7275   32.137   1.0469   32.963   1.0117   56.666   0.9237   57.391   0.8814 -0.7251472 1.276793 
1 1 1    6   16   46 o   7.7582   2.1677   0.3377   0.4968   0.2921   0.7289   0.3774   0.6789   7.7370   3.1009   7.7795   3.0300 -0.4254150E-01 4.335454 
1 1 1    6   16   47 o   25.800   0.9216   6.6501   0.4741   6.9249   0.7036   6.4214   0.6417   26.286   1.3383   25.315   1.2675 0.9707146 1.843234 
1 1 1    6   16   48 o   98.773   0.6387   97.661   1.2614   98.582   1.8069   96.785   1.7617   99.226   0.9105   98.319   0.8959 0.9061737 1.277381 
1 1 1    6   16   49 o   20.650   0.9478   4.3071   0.3881   3.9991   0.5751   4.5647   0.5259   19.962   1.4404   21.337   1.2323 -1.375185 1.895584 
1 1 1    6   16   50 o   36.243   0.7890   13.390   0.4564   12.802   1.0117   13.540   0.5114   35.708   1.4167   36.778   0.6952 -1.070438 1.578088 
1 1 1    6   16   51 o   14.044   1.0442   1.9827   0.2916   1.9891   0.4370   1.9775   0.3914   14.061   1.5539   14.028   1.3951 0.3282356E-01 2.088321 
1 1 1    6   16   52 o   17.671   0.6924   3.1442   0.2424   3.0323   0.3653   3.2321   0.3239   17.385   1.0507   17.956   0.9020 -0.5711975 1.384739 
1 1 1    6   16   53 o   21.538   0.8735   4.8175   0.1541   4.8328   0.1578   4.4959   0.7214   21.979   0.3589   21.098   1.7097 0.8808308 1.746987 
1 1 1    6   16   54 o   43.086   0.3184   18.443   0.2629   19.057   0.4435   18.111   0.3264   43.629   0.5082   42.542   0.3837 1.086514 0.6367865 
1 1 1    6   16   55 o   7.0981   1.7349   0.4825   0.2717   0.5272   0.3067   0.3197   0.5859   7.0994   2.0472   7.0968   2.8016 0.2596855E-02 3.469900 
1 1 1    6   16   56 o   29.967   0.7367   9.0845   0.4378   9.3823   0.5881   8.7142   0.6557   30.536   0.9630   29.398   1.1152 1.138189 1.473422 
1 1 1    6   16   57 o   17.320   1.0918   3.0785   0.3726   3.1958   0.4927   2.9217   0.5695   17.739   1.3888   16.900   1.6850 0.8388157 2.183560 
1 1 1    6   16   58 o   42.612   0.5652   18.348   0.4782   19.019   0.6460   17.535   0.7113   43.495   0.7426   41.729   0.8523 1.766251 1.130426 
1 1 1    6   16   59 o   18.004   0.9347   3.3117   0.3177   3.3113   0.3900   3.3125   0.5477   18.066   1.0794   17.942   1.5263 0.1244850 1.869362 
1 1 1    6   16   60 o   18.864   0.8826   3.6517   0.3318   3.4071   0.4777   3.8798   0.4613   18.230   1.3101   19.498   1.1830 -1.267750 1.765153 
1 1 1    6   16   61 o   24.598   0.5961   6.1326   0.2890   6.1563   0.3785   6.0995   0.4476   24.682   0.7668   24.514   0.9130 0.1678410 1.192265 
1 1 1    6   16   62 o   17.534   0.7446   3.1802   0.2529   3.2881   0.3234   3.0105   0.4057   17.976   0.8995   17.092   1.1869 0.8844719 1.489238 
1 1 1    6   16   63 o   12.085   0.7725   1.4996   0.1826   1.4565   0.2335   1.5672   0.2929   11.903   0.9810   12.267   1.1937 -0.3638182 1.545087 
1 1 1    6   16   64 o   12.259   0.6626   1.5648   0.1570   1.6127   0.1999   1.4880   0.2535   12.558   0.7960   11.961   1.0596 0.5969715 1.325245 
1 1 1    6   16   65 o   4.6083   1.2101   0.2063   0.1466   0.1776   0.1906   0.2480   0.2296   4.3291   1.6255   4.8875   1.7930 -0.5584693 2.420186 
1 1 1    6   16   66 o   4.5157   1.1228   0.2179   0.1329   0.3048   0.1734   0.0942   0.2070   5.1244   1.5559   3.9071   1.6192 1.217272 2.245559 
1 1 1    6   16   67 o   7.6169   0.7935   0.6155   0.1194   0.5529   0.1549   0.7071   0.1875   7.1702   1.0800   8.0636   1.1627 -0.8933835 1.586925 
1 1 1    6   16   68 o   4.0875   1.0373   0.1730   0.1094   0.1036   0.1442   0.2671   0.1678   3.4820   1.3851   4.6929   1.5445 -1.210981 2.074550 
1 1 1    6   16   69 o   4.5764   1.0528   0.2668   0.1104   0.2793   0.1583   0.2551   0.1540   4.6668   1.4984   4.4860   1.4794 0.1807680 2.105653 
1 1 1    6   16   70 o   4.9697   0.9265   0.3081   0.0945   0.2449   0.1296   0.3799   0.1382   4.3900   1.3477   5.5494   1.2717 -1.159398 1.852926 
1 1 1    6   16   71 o   4.7053   0.8701   0.2726   0.0829   0.2845   0.1163   0.2603   0.1182   4.8272   1.2068   4.5834   1.2537 0.2437272 1.740220 
1 1 1    6   16   72 o   4.8411   0.8117   0.2775   0.0786   0.2011   0.1063   0.3697   0.1168   4.0555   1.2157   5.6268   1.0760 -1.571297 1.623458 
1 1 1    6   16   73 o   2.2006   0.7119  -0.0478   0.0719  -0.0878   0.1020  -0.0084   0.1012   2.0235   0.9545   2.3777   1.0566 -0.3542078 1.423890 
1 1 1    6   16   74 o   2.9984   0.7280   0.0805   0.0611  -0.0119   0.0868   0.1710   0.0859   2.1970   0.9772   3.7998   1.0795 -1.602798 1.456093 
1 1 1    6   16   75 o   4.8429   0.5410   0.2519   0.0523   0.2464   0.0758   0.2569   0.0722   4.7803   0.7928   4.9055   0.7363 -0.1252251 1.082037 
1 1 1    6   16   76 f   5.1211   0.4542   0.2812   0.0455   0.2324   0.0673   0.3222   0.0617   4.6716   0.7203   5.5707   0.5535 -0.8990459 0.9084282 
1 1 1    6   16   77 o   2.1414   0.6279   0.0220   0.0444   0.0097   0.0649   0.0327   0.0608   2.0673   0.8837   2.2155   0.8922 -0.1481323 1.255813 
1 1 1    6   17    0 o   60.101   2.8337   36.609   4.7735   36.609   4.7735   36.609   4.7735   60.101   4.0075   60.101   4.0075 0.000000 0.000000 
1 1 1    6   17    1 o  238.677   1.7218  569.894   8.1681  570.981   10.964  568.539   12.244  238.935   2.2944  238.419   2.5678 0.5157928 3.443519 
1 1 1    6   17    2 o  392.133   2.0547  1538.04   16.114  1537.03   22.788  1539.04   22.789  392.004   2.9067  392.261   2.9049 -0.2562866 4.109358 
1 1 1    6   17    3 o  327.413   1.7894  1072.10   11.717  1064.11   16.470  1080.29   16.673  326.178   2.5246  328.649   2.5366 -2.471252 3.578846 
1 1 1    6   17    4 o  100.100   1.6525  100.222   3.3082  101.202   4.6692   99.235   4.6879  100.591   2.3209   99.609   2.3531 0.9824982 3.305099 
1 1 1    6   17    5 o  449.808   2.3037  2023.43   20.721  2002.24   28.971  2045.62   29.648  447.398   3.2377  452.218   3.2781 -4.819366 4.607471 
1 1 1    6   17    6 o  124.082   1.6590  153.983   4.1154  154.118   5.9069  153.855   5.7369  124.134   2.3792  124.029   2.3127 0.1052933 3.318050 
1 1 1    6   17    7 o  265.092   1.5941  702.904   8.4503  717.625   11.956  688.210   11.945  267.866   2.2317  262.318   2.2768 5.547974 3.188167 
1 1 1    6   17    8 o  223.744   1.6150  500.158   7.1990  506.647   10.691  494.774   9.7377  225.069   2.3750  222.419   2.1890 2.649979 3.229946 
1 1 1    6   17    9 o  431.551   2.2199  1862.63   19.158  1879.14   27.370  1846.77   26.824  433.424   3.1574  429.677   3.1215 3.747070 4.439870 
1 1 1    6   17   10 o  340.531   2.0069  1159.51   13.599  1163.85   20.293  1155.97   18.322  341.105   2.9745  339.957   2.6948 1.148987 4.013703 
1 1 1    6   17   11 o  255.292   1.8397  651.157   9.3175  657.553   14.132  646.239   12.393  256.396   2.7559  254.188   2.4377 2.208450 3.679300 
1 1 1    6   17   12 o  312.264   2.1812  980.248   13.280  997.855   17.066  953.218   21.146  315.848   2.7016  308.680   3.4252 7.168915 4.362370 
1 1 1    6   17   13 o  224.646   1.6808  504.723   7.5435  503.905   10.422  505.624   10.933  224.456   2.3216  224.836   2.4312 -0.3804169 3.361662 
1 1 1    6   17   14 o  317.060   2.1276  1005.50   13.370  1006.65   20.321  1004.61   17.754  317.214   3.2031  316.907   2.8012 0.3067322 4.255190 
1 1 1    6   17   15 o  326.519   1.9313  1066.05   12.608  1081.95   18.119  1051.14   17.554  328.876   2.7547  324.162   2.7076 4.714935 3.862594 
1 1 1    6   17   16 o  410.845   2.3110  1688.76   18.989  1687.08   26.834  1690.44   26.875  410.641   3.2674  411.049   3.2691 -0.4089050 4.621993 
1 1 1    6   17   17 o  406.633   2.2884  1654.18   18.609  1666.39   26.544  1642.37   26.096  408.108   3.2520  405.158   3.2205 2.949829 4.576817 
1 1 1    6   17   18 o  228.952   1.5340  524.314   7.0240  522.787   9.9127  525.854   9.9543  228.617   2.1680  229.286   2.1707 -0.6694489 3.067909 
1 1 1    6   17   19 o  247.184   1.4520  611.133   7.1778  609.293   10.106  613.006   10.196  246.808   2.0474  247.559   2.0593 -0.7506714 2.903915 
1 1 1    6   17   20 o  131.862   1.3016  173.915   3.4327  174.569   4.8574  173.263   4.8519  132.109   1.8384  131.615   1.8432 0.4949493 2.603292 
1 1 1    6   17   21 o  116.752   1.7990  139.086   3.9289  128.544   6.7680  144.443   4.8251  113.338   2.9858  120.165   2.0077 -6.827759 3.598015 
1 1 1    6   17   22 o  309.029   1.6497  955.425   10.196  951.701   14.349  959.222   14.490  308.421   2.3262  309.636   2.3398 -1.215363 3.299379 
1 1 1    6   17   23 o  130.805   1.1825  171.421   3.0871  176.286   4.2684  166.084   4.4703  132.756   1.6076  128.855   1.7346 3.901230 2.365030 
1 1 1    6   17   24 o   62.170   1.6833   38.717   2.0888   39.436   2.8797   37.919   3.0344   62.781   2.2935   61.559   2.4647 1.221939 3.366682 
1 1 1    6   17   25 o  130.270   1.2076  169.729   3.1417  169.195   4.3240  170.325   4.5725  130.055   1.6624  130.486   1.7521 -0.4311371 2.415227 
1 1 1    6   17   26 o  247.515   1.5285  613.181   7.5623  618.523   10.546  607.528   10.849  248.627   2.1209  246.402   2.2016 2.225266 3.056997 
1 1 1    6   17   27 o  166.306   1.1760  276.669   3.9100  277.460   5.6100  275.923   5.4524  166.536   1.6843  166.076   1.6415 0.4599457 2.351934 
1 1 1    6   17   28 o  114.250   1.0657  130.550   2.4335  131.363   3.5113  129.799   3.3757  114.591   1.5321  113.909   1.4818 0.6825714 2.131424 
1 1 1    6   17   29 o   11.798   3.4676   0.3038   1.3476   0.3349   1.9565   0.2758   1.8587   11.983   4.9724   11.613   4.8344 0.3703794 6.935134 
1 1 1    6   17   30 o  240.705   1.4593  578.992   6.9952  589.663   10.425  570.254   9.4341  242.710   2.1477  238.700   1.9761 4.009857 2.918504 
1 1 1    6   17   31 o  112.837   0.9777  127.382   2.2051  127.390   3.1744  127.375   3.0654  112.839   1.4066  112.835   1.3583 0.4508972E-02 1.955410 
1 1 1    6   17   32 o   86.649   0.9463   75.140   1.6391   74.308   2.3470   75.933   2.2902   86.180   1.3617   87.119   1.3144 -0.9386978 1.892565 
1 1 1    6   17   33 o   51.175   1.3795   26.548   1.3492   25.072   2.2375   27.391   1.6912   50.034   2.2360   52.316   1.6163 -2.281723 2.758995 
1 1 1    6   17   34 o   81.974   1.0686   67.307   1.7453   67.944   2.3728   66.556   2.5762   82.400   1.4398   81.549   1.5795 0.8514786 2.137295 
1 1 1    6   17   35 o   91.946   1.0584   84.740   1.9418   86.846   2.6778   82.404   2.8201   93.156   1.4373   90.736   1.5540 2.419342 2.116760 
1 1 1    6   17   36 o  257.166   1.6380  662.836   8.4246  665.378   11.891  660.273   11.937  257.664   2.3075  256.669   2.3254 0.9947510 3.276018 
1 1 1    6   17   37 o   21.880   2.8540   4.8060   1.1748   4.5420   1.4591   5.2929   1.9811   21.256   3.4321   22.504   4.5609 -1.247805 5.708029 
1 1 1    6   17   38 o  115.153   0.9301  132.743   2.1231  132.932   2.8214  132.498   3.2235  115.253   1.2240  115.052   1.4009 0.2013550 1.860298 
1 1 1    6   17   39 o   66.501   0.9162   44.351   1.2158   45.913   1.6831   42.647   1.7582   67.730   1.2425   65.271   1.3469 2.458588 1.832426 
1 1 1    6   17   40 o  116.537   0.9228  135.989   2.1479  136.681   2.9642  135.224   3.1167  116.852   1.2683  116.221   1.3408 0.6313629 1.845686 
1 1 1    6   17   41 o   89.922   0.8813   81.141   1.5713   79.404   2.3703   82.502   2.0986   89.055   1.3308   90.789   1.1558 -1.734436 1.762628 
1 1 1    6   17   42 o   61.059   0.6918   37.326   0.8429   37.068   1.2318   37.553   1.1558   60.859   1.0120   61.259   0.9434 -0.4006233 1.383507 
1 1 1    6   17   43 f   32.902   0.9093   10.779   0.5966   11.898   0.8817   9.8340   0.8103   34.468   1.2790   31.336   1.2929 3.132332 1.818665 
1 1 1    6   17   44 o   14.377   1.8999   2.1988   0.5227   1.5635   0.7670   2.7500   0.7144   12.211   3.1270   16.544   2.1590 -4.333187 3.799880 
1 1 1    6   17   45 f   34.545   0.7575   11.946   0.5216   11.992   0.7704   11.906   0.7089   34.605   1.1131   34.485   1.0278 0.1207809 1.515068 
1 1 1    6   17   46 o   40.426   0.6484   16.412   0.5221   15.664   0.7629   17.071   0.7162   39.555   0.9643   41.297   0.8671 -1.742771 1.296811 
1 1 1    6   17   47 o   42.650   0.5946   18.272   0.5053   17.276   0.7342   19.168   0.6964   41.540   0.8838   43.759   0.7957 -2.219810 1.189187 
1 1 1    6   17   48 o   46.603   0.5390   21.746   0.5003   21.683   0.7414   21.798   0.6780   46.540   0.7965   46.667   0.7265 -0.1270599 1.078021 
1 1 1    6   17   49 o   35.603   0.7040   12.646   0.4567   12.837   0.8453   12.567   0.5427   35.778   1.1814   35.428   0.7659 0.3491325 1.407926 
1 1 1    6   17   50 o   18.540   0.9073   3.4577   0.3334   3.4048   0.5046   3.4986   0.4442   18.408   1.3705   18.671   1.1894 -0.2629108 1.814684 
1 1 1    6   17   51 o   52.075   0.4289   27.120   0.4464   26.353   0.6187   27.953   0.6448   51.307   0.6029   52.842   0.6101 -1.534466 0.8577595 
1 1 1    6   17   52 o   32.713   0.6841   10.927   0.3632   11.067   0.4095   10.408   0.7864   33.246   0.6158   32.180   1.2219 1.066162 1.368272 
1 1 1    6   17   53 o   8.8088   1.2709   0.7954   0.2202   0.9976   0.3253   0.6244   0.2992   9.9288   1.6380   7.6887   1.9436 2.240156 2.541771 
1 1 1    6   17   54 o   45.260   0.3194   20.521   0.2879   20.342   0.4258   20.671   0.3908   45.076   0.4723   45.443   0.4300 -0.3669510 0.6387205 
1 1 1    6   17   55 o   11.673   0.4112   1.3667   0.0922   1.3697   0.1155   1.3615   0.1532   11.694   0.4938   11.652   0.6576 0.4212379E-01 0.8223756 
1 1 1    6   17   56 o   43.849   0.6324   19.375   0.5521   19.646   0.7497   19.055   0.8162   44.198   0.8481   43.500   0.9382 0.6982460 1.264713 
1 1 1    6   17   57 o   8.7677   1.8191   0.7995   0.3573   0.4502   0.4897   1.1969   0.5224   7.1033   2.6176   10.432   2.5269 -3.328835 3.638273 
1 1 1    6   17   58 o   14.380   1.1468   2.1320   0.3294   2.1041   0.4535   2.1632   0.4793   14.290   1.5867   14.470   1.6561 -0.1801500 2.293572 
1 1 1    6   17   59 o   5.2469   1.4948   0.1393   0.2490   0.2857   0.3359  -0.0392   0.3709   5.7676   2.1596   4.7263   2.0674 1.041376 2.989630 
1 1 1    6   17   60 o   4.8661   1.4250   0.1016   0.2257   0.1102   0.3020   0.0908   0.3398   4.7936   1.9673   4.9386   2.0622 -0.1449313 2.850071 
1 1 1    6   17   61 o   15.990   0.6579   2.5772   0.2072   2.4630   0.2679   2.7471   0.3268   15.574   0.8600   16.406   0.9959 -0.8315430 1.315843 
1 1 1    6   17   62 o   8.6114   1.2883   0.8169   0.2002   0.8084   0.2371   0.8380   0.3740   8.7717   1.3516   8.4512   2.1937 0.3204098 2.576632 
1 1 1    6   17   63 o   4.9793   1.2929   0.2437   0.1676   0.2479   0.2187   0.2377   0.2609   4.9339   1.7558   5.0247   1.8984 -0.9075499E-01 2.585862 
1 1 1    6   17   64 o   9.2260   0.8358   0.8548   0.1500   0.6614   0.1895   1.1801   0.2457   7.8918   1.2004   10.560   1.1632 -2.668242 1.671555 
1 1 1    6   17   65 o   4.4307   1.1717   0.1947   0.1387   0.1771   0.1841   0.2179   0.2111   4.2582   1.5977   4.6031   1.7143 -0.3449020 2.343424 
1 1 1    6   17   66 o   3.2699   1.0045   0.0041   0.1257   0.0758   0.1671  -0.0893   0.1908   3.5297   1.4582   3.0100   1.3818 0.5196950 2.008910 
1 1 1    6   17   67 o   8.4390   0.6727   0.7455   0.1118   0.6748   0.1439   0.8533   0.1777   7.9717   0.9026   8.9063   0.9977 -0.9346046 1.345420 
1 1 1    6   17   68 o   5.0868   0.9859   0.3103   0.1030   0.2482   0.1342   0.3995   0.1607   4.4996   1.3693   5.6741   1.4188 -1.174501 1.971747 
1 1 1    6   17   69 o   12.174   0.4604   1.5555   0.1097   1.5842   0.1743   1.5367   0.1412   12.204   0.7140   12.143   0.5815 0.6158924E-01 0.9208460 
1 1 1    6   17   70 o   3.6454   0.9392   0.1559   0.0891   0.1415   0.1259   0.1705   0.1263   3.5319   1.3220   3.7589   1.3345 -0.2269716 1.878454 
1 1 1    6   17   71 o   2.7427   0.8278   0.0348   0.0804   0.0192   0.1134   0.0506   0.1141   2.6467   1.1504   2.8388   1.1907 -0.1920342 1.655608 
1 1 1    6   17   72 o   4.3291   0.8959   0.2311   0.0805   0.2279   0.1004   0.2369   0.1348   4.3535   1.1395   4.3046   1.3829 0.4888821E-01 1.791874 
1 1 1    6   17   73 o   5.4780   0.5591   0.3234   0.0612   0.3382   0.0873   0.3090   0.0858   5.6076   0.7787   5.3484   0.8025 0.2591519 1.118142 
1 1 1    6   17   74 o   5.3895   0.4952   0.3081   0.0534   0.3163   0.0764   0.3003   0.0746   5.4594   0.6999   5.3196   0.7008 0.1398454 0.9903861 
1 1 1    6   17   75 o   3.6432   0.6801   0.1532   0.0502   0.1550   0.0735   0.1516   0.0687   3.6553   0.9840   3.6312   0.9392 0.2413177E-01 1.360297 
1 1 1    6   17   76 o   3.5605   0.6141   0.1428   0.0437   0.1752   0.0636   0.1137   0.0602   3.9572   0.8302   3.1638   0.9050 0.7934649 1.228135 
1 1 1    6   18    0 o  949.032   4.6408  9014.11  124.558  9014.11  124.558  9014.11  124.558  949.032   6.5631  949.032   6.5631 0.000000 0.000000 
1 1 1    6   18    1 o  251.620   1.6619  633.111   8.3618  626.596   11.699  639.916   11.956  250.297   2.3370  252.943   2.3634 -2.645889 3.323715 
1 1 1    6   18    2 o  393.380   2.0625  1547.75   16.225  1536.84   22.765  1559.01   23.132  391.972   2.9039  394.789   2.9297 -2.816742 4.124998 
1 1 1    6   18    3 f  125.102   1.6144  156.836   4.0220  152.997   5.9290  160.108   5.4743  123.680   2.3969  126.524   2.1633 -2.843689 3.228788 
1 1 1    6   18    4 o  514.498   2.7116  2648.37   27.902  2648.00   39.502  2648.74   39.417  514.462   3.8392  514.535   3.8304 -0.7275391E-01 5.423217 
1 1 1    6   18    5 o  566.456   3.0319  3210.72   34.311  3210.60   49.707  3210.83   47.420  566.438   4.3877  566.475   4.1855 -0.3686523E-01 6.063871 
1 1 1    6   18    6 o  404.044   2.3022  1632.62   18.599  1611.74   25.964  1654.62   26.657  401.392   3.2342  406.695   3.2773 -5.302795 4.604398 
1 1 1    6   18    7 o  469.949   2.9283  2209.20   27.514  2234.44   39.513  2185.46   38.335  472.551   4.1809  467.348   4.1013 5.202606 5.856643 
1 1 1    6   18    8 o  587.706   4.0859  3459.63   46.730  3452.35   75.302  3464.19   59.594  587.119   6.4128  588.294   5.0650 -1.174744 8.171797 
1 1 1    6   18    9 o   68.666   2.7887   47.398   3.8119   51.273   5.3027   43.254   5.4835   71.586   3.7037   65.746   4.1702 5.840218 5.577501 
1 1 1    6   18   10 o  369.272   2.4580  1363.07   18.108  1347.69   24.683  1380.98   26.646  367.025   3.3626  371.518   3.5861 -4.493866 4.916037 
1 1 1    6   18   11 o  240.131   2.0730  578.643   9.7068  585.114   12.453  568.627   15.495  241.857   2.5745  238.405   3.2496 3.451843 4.145901 
1 1 1    6   18   12 o  171.125   2.0150  293.604   6.4605  294.839   7.8721  291.056   11.306  171.688   2.2926  170.561   3.3145 1.127014 4.030097 
1 1 1    6   18   13 o   80.866   2.7639   65.102   4.3847   63.751   5.6461   67.154   6.9596   79.820   3.5368   81.912   4.2482 -2.091797 5.527751 
1 1 1    6   18   14 o  529.157   3.3592  2800.90   35.421  2830.40   52.509  2776.27   47.983  531.687   4.9379  526.627   4.5557 5.059692 6.718426 
1 1 1    6   18   15 o  144.465   1.4322  208.755   4.1379  207.691   5.8725  209.805   5.8314  144.099   2.0377  144.831   2.0132 -0.7322083 2.864428 
1 1 1    6   18   16 o  429.186   2.3936  1843.25   20.546  1843.42   29.104  1843.08   29.008  429.206   3.3905  429.167   3.3796 0.3860474E-01 4.787187 
1 1 1    6   18   17 o  164.558   1.8122  271.114   5.9257  269.088   8.8838  272.738   7.9536  163.999   2.7085  165.116   2.4085 -1.117035 3.624453 
1 1 1    6   18   18 o  184.980   1.4834  342.266   5.4867  341.261   7.6677  343.321   7.8543  184.702   2.0757  185.258   2.1198 -0.5552673 2.966845 
1 1 1    6   18   19 o  211.917   1.4245  449.175   6.0368  444.678   8.4620  453.836   8.6148  210.837   2.0068  212.997   2.0223 -2.159195 2.848980 
1 1 1    6   18   20 o  378.562   2.1316  1434.31   16.139  1428.69   22.764  1439.98   22.883  377.817   3.0126  379.307   3.0165 -1.490173 4.263155 
1 1 1    6   18   21 o   86.791   1.5316   75.387   2.6405   75.159   3.9704   75.567   3.5356   86.672   2.2905   86.911   2.0341 -0.2396088 3.063293 
1 1 1    6   18   22 o   56.438   1.8365   31.933   2.0685   33.000   2.8649   30.770   2.9898   57.427   2.4944   55.449   2.6960 1.977592 3.672920 
1 1 1    6   18   23 o  251.431   1.5779  633.332   7.8584  638.331   10.438  626.792   11.939  252.589   2.0663  250.274   2.3852 2.314377 3.155771 
1 1 1    6   18   24 o   84.021   1.2744   70.842   2.1329   73.521   2.9226   67.790   3.1198   85.727   1.7046   82.315   1.8951 3.412369 2.548893 
1 1 1    6   18   25 o  285.839   1.6586  817.310   9.4269  813.971   12.656  821.469   14.128  285.196   2.2189  286.482   2.4657 -1.285492 3.317150 
1 1 1    6   18   26 o   16.755   3.5734   2.5936   1.4432   4.5225   2.0334   0.6358   2.0486   20.808   4.9512   12.702   5.1537 8.105650 7.146718 
1 1 1    6   18   27 o   97.305   1.0655   94.725   2.0732   96.807   2.9382   92.660   2.9258   98.371   1.4934   96.240   1.5201 2.131020 2.130946 
1 1 1    6   18   28 o   96.080   1.0517   92.425   2.0180   93.752   2.7915   90.971   2.9206   96.805   1.4418   95.355   1.5314 1.449440 2.103362 
1 1 1    6   18   29 o   89.994   1.0101   81.038   1.8178   81.880   2.5589   80.181   2.5828   90.466   1.4143   89.521   1.4426 0.9448242 2.020217 
1 1 1    6   18   30 o   42.922   1.4459   18.452   1.2405   19.063   1.7502   17.834   1.7586   43.638   2.0054   42.206   2.0834 1.431427 2.891714 
1 1 1    6   18   31 o  172.617   1.1062  298.147   3.8186  295.847   5.3548  300.526   5.4471  171.941   1.5572  173.294   1.5716 -1.353363 2.212419 
1 1 1    6   18   32 o   51.569   1.1601   26.610   1.1960   27.686   1.7050   25.568   1.6781   52.596   1.6209   50.543   1.6601 2.053299 2.320157 
1 1 1    6   18   33 o  218.588   1.2507  478.416   5.4653  475.461   7.8374  481.213   7.6252  217.927   1.7982  219.249   1.7389 -1.322433 2.501449 
1 1 1    6   18   34 o  104.082   1.0427  107.888   2.0999  110.523   3.4556  106.345   2.6441  105.074   1.6444  103.090   1.2824 1.983475 2.085338 
1 1 1    6   18   35 o   62.669   0.9896   39.298   1.2401   38.371   1.7397   40.255   1.7683   61.918   1.4049   63.420   1.3941 -1.502579 1.979181 
1 1 1    6   18   36 o  140.905   0.8708  198.743   2.4533  202.090   3.4461  195.305   3.4932  142.110   1.2125  139.701   1.2503 2.409164 1.741618 
1 1 1    6   18   37 o   91.115   0.8425   83.296   1.5284   85.667   2.0836   80.533   2.2489   92.526   1.1259   89.703   1.2535 2.822479 1.684949 
1 1 1    6   18   38 o   44.590   1.0891   19.878   0.9705   18.992   1.3413   20.850   1.4059   43.550   1.5399   45.631   1.5405 -2.080376 2.178214 
1 1 1    6   18   39 o   95.941   0.8145   92.123   1.5628   92.071   2.1930   92.177   2.2276   95.914   1.1432   95.967   1.1606 -0.5363464E-01 1.629072 
1 1 1    6   18   40 o   72.719   0.8726   52.824   1.2464   52.342   1.6135   53.536   1.9628   72.316   1.1156   73.121   1.3421 -0.8054352 1.745249 
1 1 1    6   18   41 o   11.400   2.5720   1.2524   0.6875   0.7147   0.9899   1.7536   0.9557   9.8255   3.7016   12.974   3.5718 -3.148545 5.143909 
1 1 1    6   18   42 o  107.306   0.7571  115.398   1.6184  116.791   2.1998  113.754   2.3894  108.019   1.0183  106.594   1.1208 1.424736 1.514274 
1 1 1    6   18   43 o   34.400   0.9725   11.853   0.6685   11.947   0.9683   11.768   0.9240   34.528   1.4023   34.272   1.3480 0.2564049 1.945084 
1 1 1    6   18   44 f   35.998   0.8246   12.985   0.5933   12.801   0.8506   13.159   0.8280   35.749   1.1897   36.248   1.1422 -0.4983864 1.649204 
1 1 1    6   18   45 o   68.398   0.5883   46.851   0.8041   46.053   1.1543   47.604   1.1209   67.830   0.8509   68.966   0.8127 -1.135872 1.176591 
1 1 1    6   18   46 o   46.533   0.5878   21.672   0.5451   21.731   0.8060   21.622   0.7399   46.589   0.8650   46.476   0.7960 0.1131592 1.175526 
1 1 1    6   18   47 o   73.023   0.5315   53.317   0.7753   54.532   1.1294   52.234   1.0661   73.808   0.7651   72.239   0.7379 1.569061 1.062955 
1 1 1    6   18   48 o   58.100   0.5006   33.759   0.5793   34.143   0.8611   33.441   0.7829   58.399   0.7373   57.801   0.6773 0.5984116 1.001119 
1 1 1    6   18   49 o   76.863   0.5617   59.302   0.8478   58.493   1.3272   59.861   1.1020   76.406   0.8685   77.319   0.7126 -0.9125595 1.123440 
1 1 1    6   18   50 o   28.290   0.6308   7.9971   0.3543   8.2243   0.5374   7.8223   0.4713   28.641   0.9382   27.939   0.8435 0.7018375 1.261610 
1 1 1    6   18   51 o   22.320   0.6915   5.0188   0.3070   4.7608   0.4513   5.2410   0.4188   21.779   1.0361   22.860   0.9160 -1.081190 1.382936 
1 1 1    6   18   52 o   31.573   0.4689   9.9573   0.2945   10.274   0.4428   9.7060   0.3944   32.019   0.6915   31.126   0.6335 0.8925495 0.9378244 
1 1 1    6   18   53 o   52.796   0.3887   27.904   0.4100   28.218   0.5955   27.620   0.5654   53.077   0.5609   52.515   0.5384 0.5622139 0.7774943 
1 1 1    6   18   54 o   21.613   0.4010   4.6848   0.1656   4.6683   0.2787   4.6938   0.2060   21.577   0.6458   21.649   0.4757 -0.7230568E-01 0.8020930 
1 1 1    6   18   55 o   19.529   0.3082   3.6960   0.1025   4.0561   0.2149   3.5902   0.1165   20.117   0.5342   18.941   0.3076 1.176519 0.6164882 
1 1 1    6   18   56 o   22.703   0.3381   5.1169   0.1519   5.4904   0.2355   4.8505   0.1989   23.404   0.5031   22.003   0.4519 1.401133 0.6762691 
1 1 1    6   18   57 o   17.837   0.1673   3.2313   0.0567   3.3456   0.0707   3.0254   0.0949   18.287   0.1934   17.386   0.2730 0.9009895 0.3345275 
1 1 1    6   18   58 o   13.306   1.0092   1.8596   0.2625   2.1085   0.3534   1.5536   0.3919   14.367   1.2299   12.244   1.6005 2.123283 2.018454 
1 1 1    6   18   59 o   11.040   1.1515   1.2910   0.2458   1.5196   0.3526   1.0749   0.3429   12.110   1.4560   9.9696   1.7843 2.140427 2.302969 
1 1 1    6   18   60 o   4.6019   1.3723   0.0632   0.2150   0.0623   0.2873   0.0642   0.3240   4.4854   1.8858   4.7185   1.9941 -0.2330546 2.744525 
1 1 1    6   18   61 o   14.444   0.6906   2.1309   0.1963   2.0925   0.2550   2.1868   0.3077   14.315   0.8905   14.573   1.0557 -0.2580490 1.381136 
1 1 1    6   18   62 o   8.0063   1.2669   0.7341   0.1904   0.7593   0.2308   0.6804   0.3369   8.4555   1.3648   7.5572   2.1349 0.8982663 2.533849 
1 1 1    6   18   63 f   16.358   0.5163   2.7758   0.1650   2.9661   0.2165   2.5120   0.2549   17.081   0.6337   15.635   0.8152 1.445275 1.032570 
1 1 1    6   18   64 o   18.246   0.4247   3.4005   0.1522   3.4479   0.1983   3.3326   0.2374   18.433   0.5379   18.058   0.6573 0.3753624 0.8493794 
1 1 1    6   18   65 o   3.8413   1.0609   0.0957   0.1321   0.2368   0.1748  -0.0922   0.2017   4.5860   1.5756   3.0965   1.4212 1.489422 2.121875 
1 1 1    6   18   66 o   12.840   0.4620   1.6861   0.1169   1.6230   0.1518   1.7783   0.1834   12.575   0.6035   13.105   0.6996 -0.5304003 0.9239150 
1 1 1    6   18   67 o   11.458   0.4599   1.3748   0.1027   1.4108   0.1324   1.3204   0.1627   11.702   0.5657   11.215   0.7253 0.4868774 0.9198685 
1 1 1    6   18   68 o   4.0497   0.9797   0.2059   0.0953   0.2132   0.1259   0.1962   0.1458   4.1250   1.3376   3.9744   1.4319 0.1506090 1.959459 
1 1 1    6   18   69 o   2.6544   0.8346  -0.0042   0.0903   0.0316   0.1225  -0.0467   0.1335   2.7912   1.2043   2.5175   1.1558 0.2736642 1.669152 
1 1 1    6   18   70 o   2.6849   0.8550  -0.0120   0.0946  -0.0052   0.1508  -0.0164   0.1215   2.8323   1.2732   2.5374   1.1416 0.2948930 1.710052 
1 1 1    6   18   71 o   3.3438   0.8227   0.1110   0.0752   0.0148   0.1058   0.2092   0.1069   2.5531   1.1105   4.1345   1.2141 -1.581389 1.645332 
1 1 1    6   18   72 o   3.0123   0.8316   0.0860   0.0731   0.1070   0.0955   0.0563   0.1136   3.1530   1.1567   2.8715   1.1952 0.2814989 1.663244 
1 1 1    6   18   73 o   4.4690   0.6681   0.2287   0.0580   0.2661   0.0827   0.1926   0.0813   4.8714   0.8814   4.0666   1.0042 0.8048515 1.336166 
1 1 1    6   18   74 o   1.8484   0.6111  -0.0625   0.0567  -0.0772   0.0816  -0.0488   0.0788   1.8023   0.8512   1.8945   0.8769 -0.9221494E-01 1.222131 
1 1 1    6   18   75 o   3.6835   0.6306   0.1520   0.0474   0.2173   0.0699   0.0964   0.0645   4.4236   0.8206   2.9433   0.9578 1.480244 1.261226 
1 1 1    6   19    0 o  308.589   1.9705  952.657   17.196  952.657   17.196  952.657   17.196  308.589   2.7868  308.589   2.7868 0.000000 0.000000 
1 1 1    6   19    1 o  258.857   1.6989  670.253   8.7538  670.007   13.026  670.455   11.821  258.810   2.5165  258.903   2.2829 -0.9274292E-01 3.397716 
1 1 1    6   19    2 o  600.042   3.1207  3603.48   37.451  3604.10   52.968  3602.87   52.958  600.094   4.4133  599.991   4.4133 0.1027222 6.241330 
1 1 1    6   19    3 o  218.879   2.2341  477.963   9.4210  484.193   15.625  474.405   11.809  219.984   3.5515  217.774   2.7113 2.210281 4.468107 
1 1 1    6   19    4 o  334.141   2.0819  1116.91   13.913  1113.93   19.610  1119.92   19.742  333.693   2.9383  334.589   2.9501 -0.8959656 4.163766 
1 1 1    6   19    5 o  278.552   1.8897  776.538   10.521  790.487   14.719  761.964   15.045  281.113   2.6181  275.991   2.7257 5.121887 3.779355 
1 1 1    6   19    6 o  119.365   1.8024  142.558   4.3016  144.267   6.0309  140.787   6.1373  120.094   2.5109  118.636   2.5866 1.458412 3.604899 
1 1 1    6   19    7 o  181.360   2.0002  326.522   6.8372  336.520   11.940  321.643   8.3399  183.399   3.2552  179.321   2.3254 4.077789 4.000454 
1 1 1    6   19    8 o   75.709   2.5398   57.031   3.8258   60.396   5.7696   54.391   5.1110   77.689   3.7133   73.729   3.4660 3.959671 5.079573 
1 1 1    6   19    9 o  435.334   2.7226  1896.53   23.704  1902.99   33.632  1890.16   33.415  436.070   3.8563  434.598   3.8443 1.471893 5.445184 
1 1 1    6   19   10 o  308.533   2.5899  958.107   15.488  929.832   25.036  975.636   19.712  304.797   4.1070  312.270   3.1563 -7.473419 5.179704 
1 1 1    6   19   11 o  603.763   3.4864  3642.11   41.683  3594.12   55.035  3706.69   63.839  599.162   4.5926  608.364   5.2467 -9.202454 6.972854 
1 1 1    6   19   12 o  279.512   1.7968  781.529   10.044  786.018   14.273  777.126   14.137  280.307   2.5459  278.717   2.5362 1.589630 3.593598 
1 1 1    6   19   13 f  340.208   1.9676  1157.99   13.388  1157.49   18.883  1158.48   18.985  340.136   2.7757  340.280   2.7896 -0.1442261 3.935297 
1 1 1    6   19   14 o  210.128   1.4437  441.693   6.0670  444.078   8.5456  439.270   8.6150  210.701   2.0279  209.556   2.0555 1.144485 2.887491 
1 1 1    6   19   15 o  113.301   1.5616  128.414   3.5362  128.209   4.9079  128.636   5.0994  113.208   2.1676  113.395   2.2485 -0.1867447 3.123217 
1 1 1    6   19   16 o  138.563   1.4271  192.147   3.9509  193.993   5.4816  190.151   5.6995  139.258   1.9682  137.869   2.0670 1.388397 2.854137 
1 1 1    6   19   17 o  260.397   1.7192  676.423   8.9137  699.023   13.338  658.185   11.982  264.310   2.5233  256.485   2.3358 7.825836 3.438446 
1 1 1    6   19   18 o  236.610   1.5211  559.890   7.1824  556.978   9.8233  563.236   10.528  235.953   2.0816  237.268   2.2186 -1.314896 3.042289 
1 1 1    6   19   19 o  128.623   1.2463  165.424   3.2052  168.444   4.5969  162.567   4.4713  129.765   1.7712  127.481   1.7537 2.283417 2.492541 
1 1 1    6   19   20 o  145.517   1.1988  211.749   3.4867  209.868   4.8384  213.781   5.0290  144.845   1.6702  146.188   1.7201 -1.342896 2.397525 
1 1 1    6   19   21 o   60.052   1.6466   36.066   1.9770   37.032   2.8361   35.153   2.7574   60.833   2.3311   59.270   2.3262 1.562893 3.293162 
1 1 1    6   19   22 o   89.218   1.2691   79.733   2.2480   80.470   3.0106   78.804   3.3797   89.687   1.6784   88.749   1.9041 0.9384689 2.538229 
1 1 1    6   19   23 o  197.464   1.2298  390.067   4.8559  392.003   6.9427  388.213   6.7944  197.943   1.7537  196.986   1.7246 0.9577484 2.459611 
1 1 1    6   19   24 o   79.061   1.1769   62.587   1.8591   64.036   2.5920   61.052   2.6681   80.005   1.6199   78.117   1.7078 1.888252 2.353834 
1 1 1    6   19   25 o   53.314   1.4565   28.423   1.5499   28.096   2.1196   28.799   2.2721   52.986   2.0002   53.643   2.1178 -0.6569557 2.913003 
1 1 1    6   19   26 f   40.444   1.6887   16.368   1.3655   16.048   1.9012   16.710   1.9625   40.036   2.3743   40.853   2.4019 -0.8165588 3.377368 
1 1 1    6   19   27 o  126.429   0.9443  159.912   2.3877  159.847   3.3737  159.978   3.3798  126.404   1.3345  126.455   1.3363 -0.5152130E-01 1.888565 
1 1 1    6   19   28 o  151.816   1.0322  230.613   3.1315  230.594   4.5238  230.630   4.3392  151.808   1.4900  151.824   1.4290 -0.1573181E-01 2.064487 
1 1 1    6   19   29 o   69.083   0.9845   47.747   1.3601   48.562   1.9325   46.947   1.9145   69.667   1.3869   68.498   1.3975 1.168381 1.968915 
1 1 1    6   19   30 f   53.482   1.1545   28.554   1.2271   27.999   1.6384   29.263   1.8521   52.894   1.5488   54.070   1.7126 -1.175907 2.309060 
1 1 1    6   19   31 o   18.592   2.6462   3.5980   0.9491   3.5592   1.3606   3.6347   1.3246   18.481   3.8113   18.704   3.6719 -0.2229958 5.292331 
1 1 1    6   19   32 o  146.198   0.9071  213.743   2.6507  217.493   3.8274  210.286   3.6747  147.429   1.2980  144.968   1.2674 2.460907 1.814190 
1 1 1    6   19   33 o  112.262   0.8145  126.019   1.8279  128.660   2.6327  123.561   2.5398  113.396   1.1608  111.127   1.1428 2.268555 1.628932 
1 1 1    6   19   34 o   40.532   1.1524   16.430   0.9306   16.645   1.3816   16.252   1.2590   40.771   1.6944   40.292   1.5624 0.4794884 2.304756 
1 1 1    6   19   35 o   65.030   0.8133   42.282   1.0573   43.582   1.5225   41.070   1.4694   65.995   1.1535   64.065   1.1468 1.930237 1.626584 
1 1 1    6   19   36 o   20.539   1.8523   4.2212   0.7590   4.6647   1.1050   3.8250   1.0444   21.559   2.5627   19.519   2.6752 2.039621 3.704648 
1 1 1    6   19   37 o   48.820   0.9076   23.821   0.8849   24.528   1.2925   23.197   1.2142   49.500   1.3055   48.140   1.2611 1.359718 1.815138 
1 1 1    6   19   38 o   67.565   0.7497   45.683   1.0116   45.660   1.3932   45.709   1.4712   67.548   1.0312   67.582   1.0885 -0.3383636E-01 1.499395 
1 1 1    6   19   39 f   54.058   0.7505   29.247   0.8111   29.227   1.1631   29.267   1.1318   54.039   1.0762   54.076   1.0465 -0.3744125E-01 1.501078 
1 1 1    6   19   40 f   38.433   1.0231   14.768   0.7855   15.714   1.1383   13.908   1.0855   39.607   1.4370   37.259   1.4566 2.347221 2.046136 
1 1 1    6   19   41 o   53.033   0.7636   28.153   0.8099   27.821   1.1371   28.495   1.1537   52.716   1.0785   53.350   1.0813 -0.6342545 1.527242 
1 1 1    6   19   42 o   44.123   0.8851   19.500   0.7810   19.889   1.1091   19.117   1.0999   44.560   1.2445   43.685   1.2588 0.8745537 1.770177 
1 1 1    6   19   43 o   31.287   1.0093   9.8307   0.6298   9.5406   0.9178   10.089   0.8658   30.847   1.4876   31.728   1.3645 -0.8806553 2.018593 
1 1 1    6   19   44 o   34.174   0.8907   11.775   0.6031   11.112   0.9018   12.312   0.8113   33.293   1.3543   35.056   1.1572 -1.762432 1.781375 
1 1 1    6   19   45 o   25.018   1.0673   6.1993   0.5288   6.8663   0.8201   5.7245   0.6919   26.151   1.5680   23.885   1.4484 2.266312 2.134588 
1 1 1    6   19   46 o   36.107   0.7350   13.092   0.5295   12.469   0.7633   13.670   0.7352   35.274   1.0819   36.940   0.9952 -1.665577 1.470000 
1 1 1    6   19   47 o  102.125   0.6892  104.498   1.4076  105.383   2.0069  103.640   1.9748  102.550   0.9785  101.700   0.9709 0.8498688 1.378436 
1 1 1    6   19   48 o   61.676   0.6361   38.251   0.7677   37.479   1.2123   38.768   0.9920   61.140   0.9914   62.211   0.7973 -1.071087 1.272235 
1 1 1    6   19   49 o   98.531   0.6089   97.306   1.1993   97.503   1.6710   97.097   1.7222   98.637   0.8471   98.424   0.8749 0.2129593 1.217742 
1 1 1    6   19   50 o   22.309   0.7522   5.0300   0.3314   4.7657   0.5028   5.2331   0.4407   21.779   1.1543   22.839   0.9648 -1.059069 1.504451 
1 1 1    6   19   51 o   9.2618   1.7488   0.9032   0.3286   0.8185   0.4390   1.0110   0.4954   8.7906   2.4211   9.7329   2.5243 -0.9423275 3.497698 
1 1 1    6   19   52 o   8.0440   1.4775   0.6916   0.2410   0.5926   0.3553   0.7759   0.3279   7.5316   2.2136   8.5564   1.9577 -1.024873 2.955090 
1 1 1    6   19   53 o   14.273   0.7333   2.0929   0.2046   1.8034   0.3104   2.3154   0.2721   13.370   1.1607   15.176   0.8965 -1.806436 1.466651 
1 1 1    6   19   54 o   26.250   0.3520   6.9428   0.1835   6.5095   0.2709   7.3101   0.2494   25.485   0.5315   27.014   0.4617 -1.529207 0.7040542 
1 1 1    6   19   55 o   29.538   0.2217   8.7584   0.1270   8.6263   0.2057   8.8399   0.1615   29.354   0.3504   29.722   0.2717 -0.3680553 0.4434501 
1 1 1    6   19   56 o   6.9679   0.8978   0.5033   0.1186   0.5043   0.1925   0.5027   0.1505   6.8928   1.4432   7.0430   1.0684 -0.1502256 1.795623 
1 1 1    6   19   57 o   18.951   0.4070   3.6719   0.1492   3.3341   0.2375   3.8925   0.1919   18.205   0.6522   19.696   0.4871 -1.491289 0.8140375 
1 1 1    6   19   58 o   12.325   0.3143   1.3767   0.0566   1.3153   0.0611   1.7488   0.1502   11.462   0.2664   13.188   0.5694 -1.726496 0.6286220 
1 1 1    6   19   59 o   15.278   0.5632   2.3186   0.0886   2.4177   0.3335   2.3111   0.0919   15.368   1.0849   15.188   0.3025 0.1792021 1.126312 
1 1 1    6   19   60 o   5.3212   1.3929   0.2681   0.1975   0.3035   0.2640   0.2231   0.2976   5.4657   1.9308   5.1767   2.0082 0.2889171 2.785841 
1 1 1    6   19   61 o   12.889   0.7218   1.7371   0.1826   1.8386   0.2410   1.6003   0.2797   13.383   0.9004   12.394   1.1285 0.9886847 1.443663 
1 1 1    6   19   62 o   4.7188   1.3070   0.1873   0.1718   0.1626   0.2115   0.2352   0.2946   4.3625   1.6928   5.0750   1.9919 -0.7125235 2.613999 
1 1 1    6   19   63 o   7.1989   1.0661   0.6103   0.1497   0.7396   0.1992   0.4424   0.2271   8.3078   1.1988   6.0899   1.7634 2.217925 2.132299 
1 1 1    6   19   64 o   10.939   0.6247   1.2531   0.1347   1.2581   0.1766   1.2460   0.2083   11.008   0.8019   10.870   0.9581 0.1382179 1.249415 
1 1 1    6   19   65 o   9.2629   0.6537   0.9080   0.1202   0.8975   0.1604   0.9214   0.1816   9.2324   0.8688   9.2935   0.9769 -0.6114769E-01 1.307376 
1 1 1    6   19   66 o   3.2625   0.9843   0.0498   0.1125   0.0268   0.1492   0.0800   0.1713   3.0547   1.3235   3.4703   1.4574 -0.4156456 1.968670 
1 1 1    6   19   67 o   3.2320   0.9429   0.0685   0.1003   0.0035   0.1326   0.1555   0.1534   2.7426   1.2151   3.7214   1.4421 -0.9788551 1.885787 
1 1 1    6   19   68 o   7.0648   0.6382   0.5428   0.0894   0.4966   0.1176   0.6061   0.1377   6.7337   0.8734   7.3959   0.9308 -0.6621652 1.276373 
1 1 1    6   19   69 o   3.5453   0.9111   0.1452   0.0835   0.1412   0.1145   0.1497   0.1221   3.5032   1.2681   3.5874   1.3086 -0.8417201E-01 1.822189 
1 1 1    6   19   70 o   3.4135   0.8666   0.1227   0.0835   0.0162   0.1261   0.2062   0.1116   2.7386   1.2016   4.0883   1.2492 -1.349656 1.733255 
1 1 1    6   19   71 o   4.4440   0.7274   0.2310   0.0685   0.3433   0.0975   0.1216   0.0963   5.6005   0.8705   3.2875   1.1655 2.312971 1.454731 
1 1 1    6   19   72 o   3.9847   0.7646   0.1873   0.0629   0.1581   0.0869   0.2196   0.0912   3.6550   1.0997   4.3145   1.0626 -0.6594937 1.529253 
1 1 1    6   19   73 o   3.0569   0.7501   0.1021   0.0566   0.0804   0.0805   0.1234   0.0796   2.8366   1.0580   3.2773   1.0636 -0.4407196 1.500230 
1 1 1    6   19   74 o   2.4655   0.6887   0.0480   0.0503   0.0558   0.0719   0.0406   0.0703   2.5420   0.9869   2.3890   0.9608 0.1530542 1.377371 
1 1 1    6   19   75 o   2.6044   0.6658   0.0654   0.0452   0.0911   0.0660   0.0426   0.0621   2.8833   0.9683   2.3256   0.9140 0.5577550 1.331547 
1 1 1    6   20    0 o  379.322   2.4314  1439.67   26.081  1439.67   26.081  1439.67   26.081  379.322   3.4385  379.322   3.4385 0.000000 0.000000 
1 1 1    6   20    1 o  266.404   1.9491  710.200   10.378  704.266   14.916  715.768   14.449  265.323   2.8110  267.485   2.7009 -2.162292 3.898293 
1 1 1    6   20    2 o  182.324   1.8265  332.912   6.6520  322.918   9.5565  342.306   9.2648  179.664   2.6596  184.983   2.5042 -5.319092 3.653005 
1 1 1    6   20    3 o  187.585   1.8546  351.987   6.9574  358.580   9.8847  345.514   9.7944  189.326   2.6105  185.844   2.6351 3.481964 3.709248 
1 1 1    6   20    4 o  318.263   1.9043  1013.26   12.121  1020.00   17.249  1006.68   17.035  319.309   2.7010  317.218   2.6851 2.091003 3.808581 
1 1 1    6   20    5 o  151.967   1.5031  230.909   4.5633  229.130   6.2947  232.880   6.6248  151.351   2.0795  152.583   2.1709 -1.232025 3.006168 
1 1 1    6   20    6 o  471.503   2.7775  2225.99   26.042  2218.12   38.932  2232.36   35.033  470.725   4.1354  472.281   3.7089 -1.556580 5.554947 
1 1 1    6   20    7 o  226.992   1.5392  515.796   6.9553  511.284   10.323  519.547   9.4126  226.079   2.2830  227.905   2.0650 -1.826492 3.078392 
1 1 1    6   20    8 o  297.653   1.6401  885.946   9.7604  899.578   14.016  873.113   13.600  299.875   2.3370  295.432   2.3017 4.442352 3.280145 
1 1 1    6   20    9 o  309.010   1.8307  955.285   11.313  951.253   15.900  959.419   16.100  308.350   2.5783  309.670   2.5996 -1.319458 3.661319 
1 1 1    6   20   10 o  170.749   1.6211  291.634   5.5104  292.048   8.2002  291.294   7.4409  170.856   2.3997  170.642   2.1803 0.2140198 3.242255 
1 1 1    6   20   11 o  366.261   1.9076  1342.24   13.973  1348.55   19.843  1336.04   19.680  367.114   2.7026  365.408   2.6929 1.705688 3.815233 
1 1 1    6   20   12 o  135.148   1.2252  182.295   3.3067  175.773   4.5265  189.758   4.8423  132.562   1.7073  137.734   1.7578 -5.171295 2.450498 
1 1 1    6   20   13 o  132.842   1.3689  176.577   3.6354  174.765   5.2008  178.308   5.0836  132.174   1.9674  133.509   1.9038 -1.334702 2.737757 
1 1 1    6   20   14 o  143.181   1.1859  204.977   3.3952  201.469   4.7338  208.694   4.8721  141.920   1.6678  144.442   1.6865 -2.521973 2.371887 
1 1 1    6   20   15 o  118.544   1.2492  140.800   2.9511  143.501   4.0289  137.674   4.3348  119.774   1.6819  117.314   1.8475 2.460403 2.498408 
1 1 1    6   20   16 o   58.592   1.7767   34.693   2.0612   38.003   2.8186   30.887   3.0219   61.630   2.2867   55.554   2.7198 6.075195 3.553349 
1 1 1    6   20   17 o   80.349   1.4103   64.528   2.2610   65.459   3.3236   63.726   3.0848   80.887   2.0545   79.812   1.9325 1.075386 2.820557 
1 1 1    6   20   18 o   34.876   2.4285   12.155   1.6900   11.027   2.3362   13.394   2.4476   33.180   3.5205   36.572   3.3462 -3.391743 4.857097 
1 1 1    6   20   19 o   98.307   1.2256   97.172   2.3857  100.518   3.1898   92.923   3.5941  100.241   1.5911   96.373   1.8647 3.867638 2.451219 
1 1 1    6   20   20 o  286.730   1.6018  822.377   9.1397  826.797   13.641  818.776   12.312  287.418   2.3730  286.042   2.1521 1.375854 3.203557 
1 1 1    6   20   21 o  185.393   1.1600  343.219   4.2900  352.362   6.3300  335.451   5.8343  187.669   1.6865  183.115   1.5931 4.554031 2.319921 
1 1 1    6   20   22 o  156.789   1.1696  245.636   3.6384  248.372   5.5177  243.531   4.8396  157.556   1.7510  156.022   1.5509 1.534012 2.339121 
1 1 1    6   20   23 o   55.479   1.3632   30.798   1.5112   30.878   2.1861   30.725   2.0913   55.547   1.9678   55.411   1.8870 0.1355286 2.726382 
1 1 1    6   20   24 o  138.303   1.0620  191.547   2.9147  192.815   3.8943  189.933   4.3949  138.828   1.4026  137.778   1.5949 1.049957 2.123906 
1 1 1    6   20   25 o   91.051   1.0048   83.006   1.8239   83.752   2.4886   82.141   2.6810   91.495   1.3599   90.607   1.4795 0.8879700 2.009564 
1 1 1    6   20   26 o  146.023   0.9693  213.337   2.8309  213.091   4.0048  213.583   4.0023  145.939   1.3721  146.107   1.3696 -0.1683655 1.938691 
1 1 1    6   20   27 o   56.707   1.2551   31.846   1.3937   30.601   1.7812   33.811   2.2380   55.297   1.6106   58.116   1.9255 -2.818542 2.510263 
1 1 1    6   20   28 o   96.679   0.8827   93.483   1.7066   91.294   2.3899   95.760   2.4377   95.524   1.2509   97.833   1.2458 -2.308716 1.765489 
1 1 1    6   20   29 o   73.478   0.9141   54.027   1.3428   53.779   1.9220   54.263   1.8768   73.313   1.3108   73.643   1.2743 -0.3301392 1.828126 
1 1 1    6   20   30 o   65.579   0.9577   43.144   1.2500   41.836   1.8452   44.253   1.6993   64.656   1.4270   66.503   1.2776 -1.847099 1.915326 
1 1 1    6   20   31 o   97.540   0.9111   95.290   1.7696   94.276   2.6217   96.139   2.3984   97.059   1.3506   98.020   1.2234 -0.9609833 1.822284 
1 1 1    6   20   32 o  104.386   0.7963  109.030   1.6624  108.746   2.3638  109.308   2.3384  104.251   1.1337  104.521   1.1186 -0.2700272 1.592664 
1 1 1    6   20   33 o   69.984   0.8120   49.012   1.1362   47.650   1.6031   50.386   1.6106   69.007   1.1616   70.961   1.1348 -1.954468 1.623915 
1 1 1    6   20   34 o   56.522   0.9023   31.906   1.0125   32.536   1.5345   31.420   1.3474   57.013   1.3457   56.032   1.2024 0.9806633 1.804628 
1 1 1    6   20   35 o   18.824   2.1884   3.6213   0.7921   3.6028   1.2285   3.6345   1.0362   18.625   3.4262   19.023   2.7236 -0.3980160 4.376834 
1 1 1    6   20   36 o   90.154   0.7247   81.279   1.3062   83.148   1.8804   79.537   1.8157   91.154   1.0314   89.154   1.0183 2.000656 1.449404 
1 1 1    6   20   37 o  102.731   0.7210  105.574   1.4810  107.428   2.1239  103.819   2.0663  103.609   1.0249  101.854   1.0143 1.754555 1.442016 
1 1 1    6   20   38 o   48.064   0.8342   23.088   0.8012   21.783   1.1093   24.510   1.1583   46.646   1.1891   49.481   1.1704 -2.834690 1.668500 
1 1 1    6   20   39 o   48.622   0.7896   23.673   0.7654   23.591   1.1270   23.744   1.0428   48.541   1.1608   48.703   1.0706 -0.1612206 1.579150 
1 1 1    6   20   40 o   31.012   1.0186   9.6213   0.6311   10.009   0.9179   9.2737   0.8692   31.603   1.4522   30.421   1.4286 1.181587 2.037103 
1 1 1    6   20   41 o   61.569   0.6436   37.950   0.7924   37.362   1.1250   38.529   1.1163   61.095   0.9207   62.044   0.8996 -0.9483223 1.287216 
1 1 1    6   20   42 o   36.477   0.8408   13.318   0.6116   13.479   0.9027   13.181   0.8314   36.679   1.2306   36.276   1.1459 0.4026070 1.681524 
1 1 1    6   20   43 o   55.152   0.7264   30.463   0.8006   30.523   1.1564   30.407   1.1095   55.203   1.0474   55.101   1.0068 0.1023064 1.452790 
1 1 1    6   20   44 o   51.506   0.7119   26.576   0.7331   26.488   1.0478   26.660   1.0262   51.422   1.0188   51.591   0.9945 -0.1685791 1.423755 
1 1 1    6   20   45 o   37.750   0.8860   14.301   0.6681   14.469   0.9262   14.118   0.9648   37.985   1.2191   37.516   1.2858 0.4685745 1.771910 
1 1 1    6   20   46 o   18.275   1.4128   3.3336   0.5079   3.5676   0.8048   3.1788   0.6547   18.790   2.1416   17.760   1.8432 1.029522 2.825616 
1 1 1    6   20   47 f   43.810   0.7270   19.142   0.6059   19.594   1.0362   18.907   0.7469   44.182   1.1727   43.437   0.8598 0.7442093 1.454096 
1 1 1    6   20   48 o   53.116   0.5340   28.280   0.5665   27.938   0.8211   28.590   0.7824   52.807   0.7775   53.426   0.7323 -0.6183662 1.068037 
1 1 1    6   20   49 o   48.070   0.5127   23.170   0.4923   22.731   0.7102   23.577   0.6831   47.629   0.7456   48.511   0.7040 -0.8826447 1.025425 
1 1 1    6   20   50 o   19.496   0.9892   3.7587   0.3651   3.6056   0.4451   4.0738   0.6385   18.927   1.1757   20.065   1.5911 -1.137463 1.978333 
1 1 1    6   20   51 o   49.895   0.4191   24.943   0.4182   24.643   0.5912   25.244   0.5917   49.593   0.5960   50.196   0.5894 -0.6022034 0.8382120 
1 1 1    6   20   52 o   27.679   0.4282   7.6628   0.2333   7.7768   0.3649   7.5840   0.3035   27.846   0.6552   27.511   0.5516 0.3358231 0.8564667 
1 1 1    6   20   53 o   14.942   0.6668   2.2912   0.1947   2.0065   0.2976   2.5042   0.2574   14.102   1.0552   15.782   0.8154 -1.680541 1.333564 
1 1 1    6   20   54 o   25.725   0.3088   6.5171   0.1359   6.8481   0.2802   6.4154   0.1554   26.133   0.5361   25.317   0.3068 0.8158092 0.6176627 
1 1 1    6   20   55 o   6.1324   1.1953   0.3956   0.1501   0.4468   0.2311   0.3581   0.1974   6.4569   1.7469   5.8078   1.6321 0.6491766 2.390671 
1 1 1    6   20   56 o   7.9871   0.7575   0.6308   0.1191   0.7493   0.1904   0.5548   0.1525   8.5814   1.1095   7.3928   1.0317 1.188577 1.515076 
1 1 1    6   20   57 o   7.9697   0.7625   0.6455   0.1205   0.6310   0.1595   0.6647   0.1839   7.8752   1.0126   8.0642   1.1403 -0.1889315 1.524980 
1 1 1    6   20   58 o   9.0521   0.8683   0.8482   0.1499   0.8308   0.2515   0.8577   0.1866   8.9381   1.4068   9.1661   1.0182 -0.2279253 1.736555 
1 1 1    6   20   59 o   3.8080   1.0240   0.0993   0.1068   0.0505   0.1356   0.1790   0.1735   3.2537   1.3239   4.3623   1.5626 -1.108635 2.048026 
1 1 1    6   20   60 o   7.5689   0.5765   0.5589   0.0451   0.5545   0.0467   0.6172   0.1709   7.4348   0.3142   7.7030   1.1093 -0.2682304 1.152995 
1 1 1    6   20   61 o   10.995   0.7789   1.2321   0.1682   1.0876   0.2147   1.4620   0.2708   10.205   1.0517   11.784   1.1491 -1.578641 1.557711 
1 1 1    6   20   62 f   6.0251   1.2585   0.4312   0.1585   0.4339   0.1974   0.4263   0.2660   6.1013   1.5985   5.9489   1.9443 0.1524425 2.517016 
1 1 1    6   20   63 o   3.7108   1.0947   0.0571   0.1364  -0.0207   0.1803   0.1612   0.2086   3.1877   1.4141   4.2339   1.6715 -1.046242 2.189441 
1 1 1    6   20   64 o   3.2792   1.0130   0.0142   0.1246   0.0090   0.1655   0.0210   0.1893   3.1631   1.3822   3.3954   1.4812 -0.2323523 2.025939 
1 1 1    6   20   65 o   6.4257   0.9077   0.4971   0.1130   0.6229   0.1536   0.3488   0.1668   7.5557   1.0164   5.2957   1.5042 2.260068 1.815402 
1 1 1    6   20   66 o   4.2341   0.9770   0.2222   0.1041   0.3207   0.1398   0.1000   0.1558   5.0580   1.3545   3.4101   1.4084 1.647913 1.954030 
1 1 1    6   20   67 o   2.5481   0.8304  -0.0529   0.0977  -0.0697   0.1313  -0.0320   0.1464   2.4074   1.1211   2.6888   1.2253 -0.2813652 1.660820 
1 1 1    6   20   68 o   5.5452   0.8093   0.3636   0.0867   0.3136   0.1181   0.4219   0.1277   5.0949   1.1814   5.9956   1.1063 -0.9006667 1.618532 
1 1 1    6   20   69 o   9.0021   0.4114   0.8476   0.0738   0.9128   0.1029   0.7787   0.1057   9.3795   0.5487   8.6248   0.6130 0.7546301 0.8227286 
1 1 1    6   20   70 o   6.4602   0.5663   0.4465   0.0728   0.5008   0.1094   0.4033   0.0976   6.8082   0.8035   6.1122   0.7982 0.6960149 1.132562 
1 1 1    6   20   71 o   2.8279   0.7577   0.0517   0.0670   0.1468   0.0946  -0.0440   0.0950   3.5292   1.1596   2.1266   0.9757 1.402637 1.515467 
1 1 1    6   20   72 o   2.3721   0.7099   0.0166   0.0596  -0.0210   0.0844   0.0540   0.0842   2.1151   0.9514   2.6292   1.0539 -0.5140836 1.419822 
1 1 1    6   20   73 o   2.8428   0.7396   0.0818   0.0565   0.1046   0.0747   0.0512   0.0865   3.0616   1.0304   2.6241   1.0614 0.4374850 1.479266 
1 1 1    6   20   74 o   3.2714   0.6594   0.1224   0.0452   0.1212   0.0652   0.1234   0.0627   3.2555   0.9460   3.2873   0.9189 -0.3182793E-01 1.318814 
1 1 1    6   21    0 f  208.492   2.0943  435.112   12.345  435.112   12.345  435.112   12.345  208.492   2.9618  208.492   2.9618 0.000000 0.000000 
1 1 1    6   21    1 o  186.774   1.7094  349.146   6.3469  350.194   8.5264  347.843   9.5049  187.094   2.2786  186.454   2.5489 0.6394653 3.418894 
1 1 1    6   21    2 o  119.480   1.7988  142.546   4.2418  141.090   5.5515  144.590   6.5751  118.754   2.3374  120.207   2.7349 -1.453568 3.597658 
1 1 1    6   21    3 o  253.356   1.5786  642.437   7.9938  650.888   11.152  633.506   11.465  255.072   2.1860  251.639   2.2780 3.433365 3.157174 
1 1 1    6   21    4 o  143.320   1.3714  205.510   3.9301  209.990   5.5509  201.008   5.5652  144.887   1.9156  141.753   1.9630 3.133636 2.742776 
1 1 1    6   21    5 o  290.334   1.8529  843.469   10.759  845.516   15.180  841.404   15.251  290.688   2.6111  289.979   2.6297 0.7089539 3.705821 
1 1 1    6   21    6 o  143.736   1.7325  206.759   4.9792  211.181   7.0257  202.297   7.0579  145.281   2.4180  142.191   2.4818 3.090988 3.464971 
1 1 1    6   21    7 o  323.540   1.8006  1047.18   11.648  1036.65   16.264  1058.26   16.691  321.873   2.5265  325.208   2.5662 -3.334595 3.601157 
1 1 1    6   21    8 f  346.840   1.8202  1203.68   12.626  1210.66   17.966  1196.87   17.747  347.833   2.5826  345.848   2.5658 1.984711 3.640483 
1 1 1    6   21    9 o  115.901   1.5464  134.826   3.5489  137.647   4.7263  131.180   5.3736  117.299   2.0147  114.503   2.3465 2.796783 3.092712 
1 1 1    6   21   10 o  157.140   1.2358  246.993   3.8609  246.870   5.1853  247.145   5.7840  157.099   1.6503  157.181   1.8399 -0.8207703E-01 2.471615 
1 1 1    6   21   11 o  204.771   1.2718  419.449   5.2083  418.647   7.3436  420.262   7.3878  204.574   1.7949  204.968   1.8022 -0.3939362 2.543508 
1 1 1    6   21   12 o  178.356   1.1874  318.166   4.2351  315.938   5.9312  320.484   6.0492  177.719   1.6687  178.993   1.6898 -1.273239 2.374857 
1 1 1    6   21   13 o  190.459   1.2362  362.899   4.7065  363.663   6.5545  362.087   6.7625  190.667   1.7188  190.251   1.7773 0.4157867 2.472456 
1 1 1    6   21   14 f  284.573   1.6421  810.444   9.3369  812.244   12.931  808.484   13.496  284.908   2.2694  284.239   2.3740 0.6687012 3.284181 
1 1 1    6   21   15 o  155.993   1.3600  243.509   4.2303  242.817   6.2225  244.103   5.7684  155.784   1.9972  156.202   1.8464 -0.4181671 2.719935 
1 1 1    6   21   16 o  143.245   1.0931  205.261   3.1317  204.246   4.4222  206.281   4.4357  142.890   1.5474  143.600   1.5445 -0.7100983 2.186280 
1 1 1    6   21   17 o  150.002   1.0757  224.952   3.2257  220.884   4.4804  229.328   4.6478  148.596   1.5076  151.408   1.5349 -2.812683 2.151428 
1 1 1    6   21   18 f  251.877   1.3826  634.790   6.9648  637.940   9.9026  631.707   9.7977  252.495   1.9609  251.259   1.9497 1.235611 2.765269 
1 1 1    6   21   19 o   47.078   1.6379   22.164   1.5323   18.909   2.1206   25.722   2.2165   43.461   2.4397   50.695   2.1861 -7.233883 3.275838 
1 1 1    6   21   20 o  142.284   1.1059  202.511   3.1461  203.732   4.5127  201.357   4.3884  142.701   1.5812  141.868   1.5467 0.8324585 2.211842 
1 1 1    6   21   21 o  130.118   0.9966  169.417   2.5929  166.275   3.6815  172.509   3.6524  128.920   1.4278  131.316   1.3907 -2.395844 1.993183 
1 1 1    6   21   22 o   80.261   1.0504   64.511   1.6844   62.649   2.4136   66.280   2.3519   79.129   1.5251   81.392   1.4448 -2.263245 2.100809 
1 1 1    6   21   23 o  124.919   1.0029  156.160   2.5051  154.371   3.5695  157.897   3.5164  124.212   1.4369  125.625   1.3996 -1.412300 2.005840 
1 1 1    6   21   24 o  184.270   1.0840  339.778   3.9950  338.889   5.6473  340.669   5.6521  184.028   1.5344  184.511   1.5317 -0.4828491 2.167993 
1 1 1    6   21   25 o  134.573   0.9842  181.043   2.6369  179.552   3.5559  182.865   3.9305  133.962   1.3272  135.185   1.4538 -1.223038 1.968463 
1 1 1    6   21   26 o   70.356   0.9644   49.523   1.3570   50.151   1.9317   48.912   1.9067   70.796   1.3643   69.916   1.3635 0.8800659 1.928871 
1 1 1    6   21   27 o   24.078   2.0936   5.8239   1.0026   6.6194   1.4337   5.0625   1.4027   25.694   2.7900   22.462   3.1223 3.231392 4.187254 
1 1 1    6   21   28 o  140.864   0.9061  198.552   2.5528  198.214   3.6157  198.887   3.6047  140.744   1.2845  140.983   1.2784 -0.2389069 1.812251 
1 1 1    6   21   29 o   36.041   1.3581   13.010   0.9769   11.927   1.3673   14.139   1.3963   34.507   1.9812   37.574   1.8581 -3.067066 2.716146 
1 1 1    6   21   30 o   13.581   2.8071   1.8301   0.8671   0.8564   1.2404   2.7606   1.2125   10.922   4.1353   16.240   3.7972 -5.318117 5.614254 
1 1 1    6   21   31 o   97.373   0.7873   94.835   1.5328   96.132   2.2036   93.620   2.1334   98.018   1.1241   96.729   1.1028 1.288277 1.574686 
1 1 1    6   21   32 o   68.499   0.8273   46.934   1.1301   47.235   1.6657   46.677   1.5383   68.701   1.2123   68.298   1.1262 0.4031677 1.654647 
1 1 1    6   21   33 o   34.656   1.1708   12.038   0.8109   11.752   1.1601   12.311   1.1339   34.253   1.6934   35.060   1.6172 -0.8067436 2.341526 
1 1 1    6   21   34 o   67.546   0.7658   45.635   1.0342   46.777   1.4833   44.554   1.4428   68.368   1.0848   66.724   1.0811 1.644104 1.531531 
1 1 1    6   21   35 o   47.340   0.8978   22.262   0.8468   24.638   1.2657   20.337   1.1393   49.609   1.2757   45.072   1.2638 4.536613 1.795693 
1 1 1    6   21   36 o   35.499   1.0650   12.518   0.7529   14.114   1.1236   11.216   1.0143   37.537   1.4966   33.461   1.5156 4.075329 2.129968 
1 1 1    6   21   37 o   99.003   0.7029   98.092   1.3916   98.914   1.9791   97.289   1.9572   99.413   0.9954   98.593   0.9925 0.8197937 1.405705 
1 1 1    6   21   38 o   35.348   0.9750   12.558   0.6856   12.076   1.0124   12.967   0.9317   34.715   1.4582   35.980   1.2947 -1.265846 1.950027 
1 1 1    6   21   39 o   62.915   0.7740   39.627   0.9732   39.817   1.4048   39.452   1.3494   63.059   1.1139   62.771   1.0749 0.2871284 1.547934 
1 1 1    6   21   40 o   77.600   0.6699   60.255   1.0381   60.736   1.5136   59.828   1.4265   77.890   0.9716   77.310   0.9226 0.5802002 1.339846 
1 1 1    6   21   41 o   13.772   2.0771   1.9177   0.5692   2.7055   0.8558   1.2927   0.7622   16.373   2.6133   11.171   3.2294 5.202614 4.154291 
1 1 1    6   21   42 o   20.907   1.3467   4.4365   0.5537   4.1503   0.8490   4.6483   0.7304   20.302   2.0910   21.511   1.6977 -1.208736 2.693436 
1 1 1    6   21   43 o   78.340   0.6188   61.437   0.9693   62.207   1.3882   60.705   1.3540   78.818   0.8806   77.862   0.8695 0.9559174 1.237536 
1 1 1    6   21   44 o   45.554   0.6471   20.811   0.5878   20.445   0.8612   21.131   0.8043   45.175   0.9532   45.933   0.8755 -0.7580490 1.294219 
1 1 1    6   21   45 o   19.555   1.2811   3.8571   0.5006   4.0410   0.7079   3.6732   0.7080   20.026   1.7674   19.085   1.8550 0.9403858 2.562136 
1 1 1    6   21   46 o   12.417   1.9515   1.6428   0.4714   1.5328   0.6953   1.7364   0.6413   11.999   2.9206   12.835   2.5891 -0.8353786 3.902994 
1 1 1    6   21   47 o   40.642   0.6498   16.527   0.5269   17.055   0.7768   16.077   0.7171   41.240   0.9418   40.045   0.8954 1.194668 1.299539 
1 1 1    6   21   48 o   46.773   0.5014   21.901   0.4664   22.097   0.6994   21.745   0.6258   46.956   0.7447   46.590   0.6717 0.3661957 1.002846 
1 1 1    6   21   49 o   17.605   1.0842   3.1099   0.3801   2.7726   0.5134   3.5192   0.5655   16.554   1.5506   18.655   1.5157 -2.101156 2.168302 
1 1 1    6   21   50 o   10.150   1.3811   1.0847   0.2693   1.1011   0.3984   1.0709   0.3654   10.208   2.0235   10.093   1.8802 0.1147585 2.762247 
1 1 1    6   21   51 o   22.227   0.5625   4.9306   0.2478   5.1920   0.3807   4.7384   0.3265   22.730   0.8374   21.725   0.7514 1.005096 1.125089 
1 1 1    6   21   52 o   17.515   0.6471   3.1091   0.2248   2.8921   0.3325   3.2919   0.3052   16.939   0.9815   18.091   0.8435 -1.151506 1.294119 
1 1 1    6   21   53 f   5.0630   1.3782   0.1659   0.2039   0.0292   0.2946   0.2918   0.2826   4.4925   1.9002   5.6336   1.9969 -1.141178 2.756482 
1 1 1    6   21   54 o   30.059   0.3000   9.0968   0.1714   8.9213   0.2905   9.1906   0.2124   29.825   0.4870   30.293   0.3505 -0.4680309 0.5999890 
1 1 1    6   21   55 o   5.0353   1.2205   0.2446   0.1476   0.2648   0.2216   0.2285   0.1978   5.1998   1.7747   4.8707   1.6760 0.3290510 2.440991 
1 1 1    6   21   56 o   17.502   0.2732   3.0522   0.0843   3.1115   0.1647   3.0311   0.0982   17.606   0.4679   17.398   0.2821 0.2078209 0.5463678 
1 1 1    6   21   57 o   11.762   0.5431   1.4084   0.1254   1.4459   0.1636   1.3551   0.1951   11.968   0.6835   11.557   0.8441 0.4105902 1.086132 
1 1 1    6   21   58 o   4.0356   1.0728   0.1358   0.1172   0.1454   0.1726   0.1277   0.1596   4.1330   1.5480   3.9381   1.4857 0.1948323 2.145650 
1 1 1    6   21   59 o   9.3212   0.7487   0.8527   0.1339   1.0756   0.2326   0.7423   0.1637   10.155   1.1455   8.4872   0.9645 1.668004 1.497447 
1 1 1    6   21   60 o   8.1287   0.4510   0.6564   0.0458   0.6521   0.0485   0.6914   0.1394   8.0608   0.3009   8.1967   0.8503 -0.1358852 0.9019591 
1 1 1    6   21   61 o   4.4377   0.9545   0.1923   0.0784   0.1725   0.0877   0.2712   0.1752   3.9732   1.0765   4.9023   1.5766 -0.9291701 1.909041 
1 1 1    6   21   62 o   7.1765   0.3994   0.4790   0.0314   0.4705   0.0327   0.5824   0.1144   6.8480   0.2387   7.5051   0.7623 -0.6570373 0.7987429 
1 1 1    6   21   63 o   6.3788   1.0124   0.4672   0.1262   0.3654   0.1673   0.6014   0.1922   5.5399   1.4812   7.2177   1.3806 -1.677769 2.024844 
1 1 1    6   21   64 o   4.3927   1.0265   0.2224   0.1166   0.3478   0.1580   0.0726   0.1726   5.3306   1.4457   3.4548   1.4576 1.875808 2.052932 
1 1 1    6   21   65 o   6.2658   0.8510   0.4565   0.1042   0.3861   0.1402   0.5435   0.1557   5.6385   1.2730   6.8932   1.1296 -1.254637 1.701910 
1 1 1    6   21   66 o   2.9510   0.9032   0.0385   0.0984   0.0565   0.1338   0.0174   0.1450   3.0110   1.2775   2.8910   1.2772 0.1200047 1.806400 
1 1 1    6   21   67 o   9.0119   0.4779   0.8584   0.0861   0.8570   0.1204   0.8598   0.1233   9.0104   0.6679   9.0133   0.6838 -0.2968788E-02 0.9558408 
1 1 1    6   21   68 f   2.2199   0.7333  -0.0771   0.0814  -0.0421   0.1129  -0.1151   0.1174   2.3361   1.0685   2.1038   1.0046 0.2322834 1.466575 
1 1 1    6   21   69 f   4.4905   0.7079   0.2338   0.0728   0.4189   0.1038   0.0542   0.1022   6.2070   0.8361   2.7740   1.1426 3.432979 1.415854 
1 1 1    6   21   70 o   5.3797   0.5808   0.3139   0.0624   0.3188   0.0869   0.3087   0.0897   5.4339   0.7995   5.3255   0.8426 0.1083794 1.161541 
1 1 1    6   21   71 o   4.0864   0.7624   0.1978   0.0629   0.1977   0.0960   0.1979   0.0832   4.0554   1.1377   4.1174   1.0153 -0.6195927E-01 1.524875 
1 1 1    6   21   72 o   1.9418   0.6353  -0.0520   0.0589  -0.0809   0.0874  -0.0279   0.0798   1.8663   0.8813   2.0172   0.9153 -0.1509078 1.270610 
1 1 1    6   21   73 o   2.8286   0.7372   0.0795   0.0558   0.0550   0.0793   0.1036   0.0786   2.5966   1.0290   3.0606   1.0560 -0.4640443 1.474475 
1 1 1    6   22    0 o  207.336   1.3351  430.070   7.8281  430.070   7.8281  430.070   7.8281  207.336   1.8881  207.336   1.8881 0.000000 0.000000 
1 1 1    6   22    1 o  232.016   1.5958  538.972   7.3969  547.858   10.278  529.426   10.653  234.004   2.1962  230.027   2.3157 3.976746 3.191502 
1 1 1    6   22    2 o  246.296   1.6487  606.541   8.1181  592.965   11.279  621.133   11.693  243.439   2.3167  249.152   2.3466 -5.713089 3.297494 
1 1 1    6   22    3 o  371.741   2.1056  1383.22   15.654  1379.74   22.091  1386.72   22.187  371.272   2.9750  372.210   2.9805 -0.9375305 4.211158 
1 1 1    6   22    4 o  149.975   1.3203  224.931   3.9562  226.725   5.7369  223.304   5.4630  150.544   1.9054  149.406   1.8282 1.137878 2.640644 
1 1 1    6   22    5 o  214.338   1.4275  459.531   6.1189  453.500   8.5792  465.775   8.7297  212.908   2.0148  215.769   2.0229 -2.861526 2.855087 
1 1 1    6   22    6 o  213.393   1.6240  455.612   6.9181  456.077   10.099  455.202   9.4966  213.492   2.3651  213.294   2.2262 0.1971741 3.247999 
1 1 1    6   22    7 o   79.727   1.5070   63.599   2.4020   61.189   3.3821   66.052   3.4119   78.202   2.1624   81.251   2.0996 -3.049301 3.014005 
1 1 1    6   22    8 o  148.415   1.2902  219.688   3.7968  215.417   5.0273  225.358   5.7925  146.744   1.7129  150.085   1.9297 -3.340698 2.580325 
1 1 1    6   22    9 o  233.971   1.5099  548.072   7.0562  554.775   9.7691  540.759   10.203  235.471   2.0744  232.470   2.1945 3.001144 3.019732 
1 1 1    6   22   10 o  170.067   1.2592  289.392   4.2824  293.062   6.0324  285.664   6.0803  171.154   1.7623  168.979   1.7991 2.175446 2.518420 
1 1 1    6   22   11 o   82.248   1.4292   67.670   2.3500   68.261   3.3787   67.116   3.2708   82.596   2.0453   81.901   1.9968 0.6943207 2.858410 
1 1 1    6   22   12 o  213.135   1.6863  455.247   7.1695  463.768   9.8454  445.627   10.461  215.268   2.2868  211.001   2.4789 4.266830 3.372589 
1 1 1    6   22   13 o  317.599   1.6967  1009.66   10.768  1008.21   15.553  1011.01   14.923  317.373   2.4503  317.826   2.3476 -0.4526062 3.393396 
1 1 1    6   22   14 o  103.837   1.2380  107.801   2.4963  107.566   3.1694  108.184   4.0515  103.694   1.5282  103.979   1.9482 -0.2852554 2.476084 
1 1 1    6   22   15 o  158.606   1.0745  251.454   3.4065  257.727   4.9160  245.661   4.7247  160.506   1.5314  156.705   1.5075 3.801422 2.148910 
1 1 1    6   22   16 o  167.531   1.0825  280.547   3.6244  286.940   5.2445  274.703   5.0146  169.356   1.5484  165.707   1.5131 3.648773 2.164939 
1 1 1    6   22   17 o   95.721   1.0327   91.650   1.9768   93.511   2.8133   89.835   2.7784   96.681   1.4549   94.761   1.4660 1.919891 2.065423 
1 1 1    6   22   18 o  249.001   1.3534  620.511   6.7400  619.454   9.5145  621.575   9.5493  248.789   1.9122  249.214   1.9159 -0.4250336 2.706833 
1 1 1    6   22   19 o  103.060   1.2989  106.171   2.6750  100.269   3.7177  112.506   3.8519  100.093   1.8571  106.027   1.8165 -5.933739 2.597779 
1 1 1    6   22   20 o  191.495   1.1486  366.983   4.3939  366.416   6.3688  367.498   6.0699  191.351   1.6642  191.640   1.5837 -0.2888641 2.297283 
1 1 1    6   22   21 o   55.251   1.2237   30.557   1.3511   29.025   1.9017   32.118   1.9200   53.851   1.7657   56.650   1.6946 -2.799286 2.447334 
1 1 1    6   22   22 o  155.393   1.0870  240.836   3.3482  247.501   5.1168  235.845   4.4277  157.260   1.6269  153.525   1.4420 3.734955 2.173959 
1 1 1    6   22   23 o   89.071   1.1641   79.745   2.0455   77.248   3.1378   81.590   2.6974   87.847   1.7860   90.296   1.4936 -2.448807 2.328226 
1 1 1    6   22   24 o   63.295   1.0306   40.084   1.3046   39.493   1.8315   40.693   1.8587   62.821   1.4577   63.769   1.4573 -0.9477043 2.061243 
1 1 1    6   22   25 o   76.871   1.0152   59.138   1.5606   58.424   2.2090   59.850   2.2052   76.407   1.4456   77.335   1.4257 -0.9281540 2.030364 
1 1 1    6   22   26 o  111.181   1.0857  124.277   2.3856  119.940   3.6306  127.573   3.1647  109.458   1.6584  112.904   1.4015 -3.446594 2.171326 
1 1 1    6   22   27 o   24.377   1.9533   5.9621   0.9522   6.0747   1.3486   5.8502   1.3448   24.607   2.7402   24.147   2.7845 0.4601688 3.906653 
1 1 1    6   22   28 o   68.340   0.8816   46.716   1.2046   47.696   1.7259   45.786   1.6822   69.038   1.2500   67.642   1.2434 1.396255 1.763121 
1 1 1    6   22   29 o   66.320   0.8635   44.016   1.1453   44.002   1.6193   44.029   1.6201   66.311   1.2210   66.330   1.2213 -0.1979828E-01 1.726959 
1 1 1    6   22   30 o   81.223   0.7912   65.988   1.2848   66.928   1.8481   65.108   1.7875   81.782   1.1299   80.664   1.1080 1.118347 1.582486 
1 1 1    6   22   31 o   49.154   0.9302   24.196   0.9140   23.710   1.3047   24.666   1.2808   48.667   1.3405   49.640   1.2901 -0.9732666 1.860449 
1 1 1    6   22   32 o   35.172   1.1512   12.413   0.8079   11.475   1.1454   13.342   1.1398   33.845   1.6921   36.498   1.5615 -2.653618 2.302479 
1 1 1    6   22   33 o   88.108   0.7303   77.672   1.2867   78.855   1.8349   76.528   1.8048   88.768   1.0336   87.449   1.0319 1.318947 1.460501 
1 1 1    6   22   34 f  107.141   0.7533  114.914   1.6134  115.693   2.2516  114.092   2.3129  107.516   1.0471  106.767   1.0832 0.7496719 1.506549 
1 1 1    6   22   35 o  136.164   0.8847  185.686   2.4011  185.200   3.5421  186.100   3.2662  135.992   1.3023  136.337   1.1978 -0.3451080 1.769403 
1 1 1    6   22   36 o   43.111   0.9563   18.571   0.8136   18.899   1.2621   18.338   1.0643   43.430   1.4530   42.792   1.2435 0.6382790 1.912514 
1 1 1    6   22   37 o   51.176   0.8192   26.259   0.8374   25.286   1.1995   27.185   1.1697   50.247   1.1936   52.105   1.1225 -1.857708 1.638473 
1 1 1    6   22   38 o   34.791   0.9950   12.085   0.6902   12.704   1.0252   11.572   0.9335   35.600   1.4399   33.981   1.3735 1.619896 1.989922 
1 1 1    6   22   39 o   24.164   1.3041   5.8274   0.6270   6.2114   0.9461   5.5266   0.8372   24.866   1.9024   23.462   1.7842 1.404224 2.608164 
1 1 1    6   22   40 o   39.941   0.8170   15.998   0.6492   15.846   0.9667   16.123   0.8761   39.763   1.2156   40.119   1.0919 -0.3552475 1.633987 
1 1 1    6   22   41 o   19.890   1.3546   4.0175   0.5336   3.4903   0.7712   4.5017   0.7391   18.616   2.0714   21.163   1.7462 -2.547625 2.709202 
1 1 1    6   22   42 o   18.309   1.3312   3.3932   0.4840   3.1755   0.7138   3.5785   0.6586   17.754   2.0103   18.864   1.7456 -1.110176 2.662390 
1 1 1    6   22   43 o   8.7079   2.1145   0.6809   0.4506   0.9397   0.6615   0.4569   0.6154   9.6546   3.0593   7.7612   2.9197 1.893429 4.228938 
1 1 1    6   22   44 o   38.891   0.6268   15.177   0.4868   14.739   0.7027   15.580   0.6749   38.349   0.9162   39.434   0.8558 -1.084866 1.253692 
1 1 1    6   22   45 o   26.660   0.8133   7.0887   0.4289   7.4410   0.6638   6.8363   0.5619   27.218   1.2194   26.101   1.0764 1.116762 1.626573 
1 1 1    6   22   46 o   32.404   0.6465   10.532   0.4112   10.518   0.6465   10.542   0.5328   32.376   0.9985   32.432   0.8214 -0.5543137E-01 1.292913 
1 1 1    6   22   47 o   12.656   1.5766   1.6587   0.3905   1.5378   0.5430   1.7881   0.5619   12.068   2.3331   13.244   2.1213 -1.175381 3.153286 
1 1 1    6   22   48 o   38.723   0.5549   15.047   0.4294   15.199   0.5969   14.884   0.6180   38.928   0.7667   38.517   0.8023 0.4113808 1.109719 
1 1 1    6   22   49 o   8.9960   1.9026   0.7966   0.3571   0.6295   0.4410   1.1146   0.6085   7.8348   2.4996   10.157   2.8691 -2.322348 3.805187 
1 1 1    6   22   50 o   25.385   0.5627   6.5455   0.2808   6.0369   0.4293   6.9255   0.3711   24.501   0.8762   26.268   0.7064 -1.767122 1.125458 
1 1 1    6   22   51 o   20.555   0.5840   4.1596   0.2324   4.6018   0.3879   3.9119   0.2903   21.377   0.9074   19.733   0.7356 1.643627 1.168081 
1 1 1    6   22   52 o   13.347   0.7588   1.7906   0.2004   1.8813   0.3097   1.7252   0.2628   13.626   1.1366   13.067   1.0057 0.5588236 1.517679 
1 1 1    6   22   53 o   14.717   0.6138   2.2100   0.1773   2.0520   0.2729   2.3254   0.2332   14.242   0.9580   15.192   0.7677 -0.9504108 1.227600 
1 1 1    6   22   54 o   6.8068   1.2456   0.5030   0.1722   0.4219   0.2448   0.5823   0.2422   6.2717   1.8355   7.3418   1.6843 -1.070054 2.491229 
1 1 1    6   22   55 o   5.4519   1.2346   0.3119   0.1609   0.1438   0.2552   0.4228   0.2073   4.6630   1.8464   6.2408   1.6396 -1.577750 2.469293 
1 1 1    6   22   56 o   10.361   0.6476   1.1408   0.1216   0.9709   0.2157   1.2199   0.1473   9.7292   1.1087   10.994   0.6697 -1.264471 1.295259 
1 1 1    6   22   57 o   19.001   0.3352   3.6187   0.1267   3.5031   0.1698   3.7641   0.1905   18.664   0.4549   19.338   0.4924 -0.6734600 0.6703770 
1 1 1    6   22   58 o   7.0104   0.8788   0.5218   0.1206   0.4838   0.1654   0.5649   0.1762   6.6787   1.2841   7.3421   1.2002 -0.6633973 1.757627 
1 1 1    6   22   59 o   6.2717   0.7304   0.4124   0.0864   0.4019   0.1087   0.4305   0.1423   6.2439   0.8702   6.2995   1.1734 -0.5559397E-01 1.460877 
1 1 1    6   22   60 o   14.145   0.3942   2.0621   0.1005   1.9591   0.1858   2.1047   0.1195   13.843   0.6711   14.446   0.4137 -0.6037035 0.7883519 
1 1 1    6   22   61 o   9.3086   0.3523   0.9045   0.0458   0.9151   0.0496   0.8434   0.1188   9.5472   0.2598   9.0700   0.6549 0.4771729 0.7045103 
1 1 1    6   22   62 o   4.6102   0.8337   0.2528   0.0677   0.2680   0.0748   0.1837   0.1594   5.0837   0.7357   4.1366   1.4964 0.9470477 1.667459 
1 1 1    6   22   63 o   6.3115   0.7497   0.4747   0.0328   0.4774   0.0334   0.4044   0.1707   6.8919   0.2421   5.7310   1.4797 1.160947 1.499350 
1 1 1    6   22   64 o   3.1283   0.9493   0.0254   0.1098  -0.0633   0.1478   0.1346   0.1641   2.6063   1.2044   3.6503   1.4677 -1.043939 1.898616 
1 1 1    6   22   65 o   5.2866   0.9176   0.3451   0.0967   0.2855   0.1309   0.4167   0.1435   4.7504   1.3274   5.8228   1.2674 -1.072408 1.835285 
1 1 1    6   22   66 o   5.0769   0.8770   0.3169   0.0884   0.3123   0.1242   0.3216   0.1259   5.0390   1.2393   5.1148   1.2413 -0.7571888E-01 1.754047 
1 1 1    6   22   67 f   3.4774   0.8844   0.1321   0.0834   0.0556   0.1208   0.2017   0.1152   2.9181   1.2247   4.0367   1.2762 -1.118565 1.768745 
1 1 1    6   22   68 o   5.6103   0.7606   0.3645   0.0832   0.4486   0.1205   0.2880   0.1150   6.3505   0.9488   4.8700   1.1890 1.480510 1.521180 
1 1 1    6   22   69 o   2.4813   0.7888  -0.0227   0.0824  -0.0592   0.1138   0.0177   0.1195   2.2714   1.0523   2.6912   1.1753 -0.4198394 1.577538 
1 1 1    6   22   70 o   6.5888   0.6105   0.4761   0.0795   0.5615   0.1134   0.3935   0.1114   7.2213   0.7849   5.9563   0.9353 1.264962 1.220995 
1 1 1    6   22   71 f   2.8299   0.8210   0.0390   0.0781  -0.0324   0.1067   0.1217   0.1148   2.3140   1.0522   3.3458   1.2607 -1.031821 1.642079 
1 1 1    6   22   72 o   2.4451   0.7313   0.0262   0.0616   0.0259   0.0850   0.0264   0.0895   2.4210   1.0221   2.4691   1.0460 -0.4814601E-01 1.462503 
1 1 1    6   23    0 o  125.112   1.1053  156.631   3.9100  156.631   3.9100  156.631   3.9100  125.112   1.5631  125.112   1.5631 0.000000 0.000000 
1 1 1    6   23    1 o   78.965   1.4270   61.850   2.2105   59.744   2.8382   65.097   3.5243   77.275   1.8364   80.654   2.1848 -3.379128 2.854082 
1 1 1    6   23    2 o  127.631   1.1067  162.975   2.8245  164.999   3.9811  160.923   4.0081  128.429   1.5499  126.832   1.5801 1.597305 2.213326 
1 1 1    6   23    3 o   34.162   2.4567   11.769   1.6672   12.712   2.2938   10.714   2.4274   35.626   3.2194   32.699   3.7117 2.926323 4.913341 
1 1 1    6   23    4 o  257.359   1.4897  663.242   7.6443  656.765   11.231  668.832   10.434  256.181   2.1920  258.538   2.0180 -2.357239 2.979411 
1 1 1    6   23    5 o   48.058   1.9813   23.135   1.9019   22.877   2.7514   23.372   2.6320   47.799   2.8781   48.317   2.7236 -0.5184937 3.962561 
1 1 1    6   23    6 o  153.508   1.0890  235.689   3.3431  239.599   4.7673  231.905   4.6894  154.761   1.5402  152.256   1.5400 2.504974 2.178025 
1 1 1    6   23    7 o  207.373   1.2905  430.256   5.3523  429.243   7.5321  431.289   7.6069  207.127   1.8182  207.619   1.8319 -0.4923553 2.581078 
1 1 1    6   23    8 o   18.847   4.1695   3.5249   1.7441   3.2498   2.4033   3.8310   2.5351   18.202   5.8379   19.492   5.9546 -1.290493 8.338979 
1 1 1    6   23    9 o   98.817   1.2112   97.690   2.3932  100.599   3.4014   94.839   3.3680  100.274   1.6960   97.361   1.7296 2.913933 2.422433 
1 1 1    6   23   10 o  131.700   1.1662  173.500   3.0715  175.714   4.3816  171.361   4.3069  132.525   1.6531  130.874   1.6454 1.651382 2.332450 
1 1 1    6   23   11 o  116.699   1.1203  136.204   2.6135  134.846   3.6328  137.661   3.7628  116.097   1.5645  117.301   1.6039 -1.204018 2.240603 
1 1 1    6   23   12 o  154.445   1.1575  238.552   3.5740  234.861   4.9762  242.484   5.1364  153.213   1.6240  155.678   1.6497 -2.465210 2.314901 
1 1 1    6   23   13 o  157.798   1.2722  249.115   4.0146  254.327   5.7228  244.065   5.6333  159.423   1.7949  156.173   1.8036 3.250031 2.544472 
1 1 1    6   23   14 o  144.070   1.1072  207.674   3.1897  207.717   4.4665  207.630   4.5568  144.085   1.5499  144.054   1.5816 0.3160095E-01 2.214463 
1 1 1    6   23   15 o   98.011   1.0964   96.173   2.1468   97.472   2.9792   94.770   3.0962   98.701   1.5092   97.321   1.5907 1.380463 2.192736 
1 1 1    6   23   16 o   38.592   1.7966   14.899   1.3858   14.280   1.9218   15.569   2.0002   37.758   2.5450   39.426   2.5366 -1.668098 3.593232 
1 1 1    6   23   17 o   55.436   1.3076   30.753   1.4496   30.280   2.0326   31.243   2.0680   55.002   1.8478   55.870   1.8507 -0.8682594 2.615273 
1 1 1    6   23   18 o   93.661   1.0381   87.833   1.9412   86.769   2.8192   88.792   2.6770   93.119   1.5138   94.203   1.4209 -1.083267 2.076134 
1 1 1    6   23   19 o   64.372   1.1149   41.476   1.4340   41.281   2.0702   41.656   1.9884   64.226   1.6116   64.518   1.5409 -0.2927475 2.229768 
1 1 1    6   23   20 o  216.330   1.1970  468.403   5.1788  466.871   7.3127  469.944   7.3351  215.975   1.6929  216.685   1.6926 -0.7097778 2.393922 
1 1 1    6   23   21 o   84.003   1.0532   70.199   1.7467   73.156   2.7197   68.123   2.2788   85.496   1.5905   82.511   1.3809 2.984810 2.106328 
1 1 1    6   23   22 o  201.068   1.1572  404.776   4.6502  401.535   6.6856  407.813   6.4723  200.284   1.6690  201.852   1.6032 -1.567307 2.314300 
1 1 1    6   23   23 o  111.722   0.9158  124.825   2.0405  123.924   2.7794  125.878   3.0053  111.288   1.2488  112.156   1.3398 -0.8686523 1.831516 
1 1 1    6   23   24 o   95.436   0.8611   91.130   1.6435   92.128   2.3346   90.150   2.3140   95.954   1.2165   94.918   1.2189 1.035782 1.722144 
1 1 1    6   23   25 o  154.219   0.9927  238.105   3.0519  238.843   4.1539  237.239   4.4987  154.484   1.3445  153.954   1.4610 0.5306549 1.985495 
1 1 1    6   23   26 o   77.153   0.8486   59.436   1.3080   56.503   1.8011   62.709   1.9027   75.144   1.1984   79.162   1.2017 -4.018898 1.697189 
1 1 1    6   23   27 o   53.387   0.9816   28.519   1.0479   27.758   1.4674   29.312   1.4968   52.660   1.3933   54.114   1.3830 -1.454235 1.963167 
1 1 1    6   23   28 o   56.773   0.9127   32.232   1.0356   34.033   1.4871   30.536   1.4431   58.312   1.2751   55.234   1.3063 3.078335 1.825493 
1 1 1    6   23   29 o   99.859   0.9399   99.879   1.8704   99.148   2.7595  100.499   2.5439   99.517   1.3865  100.202   1.2694 -0.6848907 1.879813 
1 1 1    6   23   30 o   52.824   0.8950   27.954   0.9447   26.715   1.3404   29.175   1.3316   51.659   1.2973   53.988   1.2332 -2.328934 1.789912 
1 1 1    6   23   31 o   92.047   0.7828   84.734   1.4404   86.691   2.0780   82.924   1.9984   93.068   1.1164   91.025   1.0977 2.043266 1.565659 
1 1 1    6   23   32 o   30.632   1.3163   9.4155   0.8057   9.1685   1.1547   9.6498   1.1246   30.238   1.9094   31.026   1.8124 -0.7877636 2.632572 
1 1 1    6   23   33 o   32.017   1.2194   10.248   0.7790   10.668   1.1500   9.8913   1.0589   32.620   1.7627   31.413   1.6855 1.207064 2.438823 
1 1 1    6   23   34 o  112.622   0.8011  126.990   1.8044  125.130   2.5483  128.860   2.5554  111.795   1.1397  113.450   1.1262 -1.655609 1.602287 
1 1 1    6   23   35 o   46.088   0.8759   21.285   0.8063   21.057   1.1666   21.494   1.1158   45.849   1.2722   46.327   1.2042 -0.4781532 1.751766 
1 1 1    6   23   36 o   94.840   0.7577   90.065   1.4356   90.037   2.0808   90.091   1.9832   94.823   1.0972   94.858   1.0453 -0.3483582E-01 1.515450 
1 1 1    6   23   37 o   66.387   0.7340   44.006   0.9681   45.179   1.4641   43.095   1.2905   67.166   1.0899   65.608   0.9835 1.558205 1.468061 
1 1 1    6   23   38 o   50.162   0.7030   25.214   0.7047   24.656   1.0100   25.745   0.9837   49.618   1.0177   50.706   0.9700 -1.087265 1.405935 
1 1 1    6   23   39 o   9.6885   2.3075   0.8947   0.5304   0.8216   0.7582   0.9648   0.7422   9.4551   3.2786   9.9219   3.2480 -0.4667196 4.615056 
1 1 1    6   23   40 o   28.283   1.0229   8.0039   0.5737   8.2138   0.8747   7.8454   0.7600   28.601   1.5292   27.964   1.3589 0.6366081 2.045747 
1 1 1    6   23   41 o   81.319   0.5821   66.216   0.9466   66.416   1.3471   66.022   1.3305   81.439   0.8271   81.198   0.8193 0.2408371 1.164165 
1 1 1    6   23   42 o   25.129   0.9449   6.3655   0.4729   6.0148   0.6889   6.6780   0.6503   24.466   1.4080   25.792   1.2606 -1.325954 1.889825 
1 1 1    6   23   43 o   38.603   0.6290   14.910   0.4849   15.385   0.7091   14.492   0.6646   39.179   0.9049   38.027   0.8739 1.151447 1.257985 
1 1 1    6   23   44 o   38.368   0.5902   14.753   0.4519   14.756   0.6619   14.751   0.6183   38.369   0.8626   38.368   0.8058 0.1136780E-02 1.180409 
1 1 1    6   23   45 o   31.336   0.6457   9.8443   0.4026   9.9103   0.6011   9.7905   0.5423   31.427   0.9563   31.246   0.8677 0.1810436 1.291315 
1 1 1    6   23   46 o   31.994   0.5854   10.208   0.3729   10.883   0.5608   9.6735   0.4992   32.933   0.8515   31.055   0.8037 1.877571 1.170868 
1 1 1    6   23   47 o   20.263   0.7871   4.1236   0.3184   4.4910   0.4618   3.7906   0.4396   21.124   1.0930   19.403   1.1330 1.721666 1.574217 
1 1 1    6   23   48 o   18.680   0.7738   3.5014   0.2884   3.8173   0.4236   3.2283   0.3939   19.463   1.0882   17.897   1.1005 1.566044 1.547633 
1 1 1    6   23   49 o   14.248   1.0114   2.0587   0.2879   2.1733   0.4168   1.9541   0.3983   14.627   1.4247   13.868   1.4359 0.7589655 2.022780 
1 1 1    6   23   50 o   13.879   0.9271   1.9499   0.2567   2.1580   0.3734   1.7636   0.3534   14.583   1.2804   13.174   1.3412 1.409273 1.854222 
1 1 1    6   23   51 o   11.973   1.0042   1.6087   0.2127   1.0173   0.3306   2.0262   0.2778   9.7862   1.7526   14.160   0.9808 -4.374058 2.008344 
1 1 1    6   23   52 o   14.910   0.6733   2.2400   0.1960   2.2953   0.3149   2.2051   0.2504   15.041   1.0467   14.779   0.8471 0.2615929 1.346510 
1 1 1    6   23   53 o   9.5418   0.8699   0.9396   0.1628   0.8860   0.2520   0.9780   0.2133   9.2826   1.3575   9.8009   1.0882 -0.5183077 1.739796 
1 1 1    6   23   54 o   23.247   0.3083   5.3899   0.1298   5.5015   0.2431   5.3453   0.1535   23.397   0.5194   23.096   0.3323 0.3008327 0.6166350 
1 1 1    6   23   55 o   11.830   0.5979   1.4475   0.1291   1.3549   0.2328   1.4886   0.1552   11.513   1.0109   12.147   0.6388 -0.6340828 1.195787 
1 1 1    6   23   56 o   9.9386   0.6436   1.0417   0.1201   0.9133   0.2014   1.1126   0.1497   9.4048   1.0707   10.473   0.7145 -1.067730 1.287178 
1 1 1    6   23   57 o   8.1388   0.7797   0.7452   0.1083   0.5860   0.1945   0.8167   0.1304   7.3209   1.3790   8.9566   0.7279 -1.635682 1.559318 
1 1 1    6   23   58 o   8.5553   0.7010   0.7560   0.1192   0.6530   0.1615   0.8795   0.1768   7.9094   1.0209   9.2013   0.9610 -1.291809 1.402008 
1 1 1    6   23   59 o   7.2677   0.6890   0.5565   0.0992   0.5795   0.1335   0.5280   0.1483   7.4629   0.8945   7.0725   1.0481 0.3903155 1.377926 
1 1 1    6   23   60 o   12.928   0.4323   1.7510   0.1063   1.5575   0.1744   1.8655   0.1342   12.297   0.7091   13.559   0.4947 -1.262497 0.8646249 
1 1 1    6   23   61 o   3.3695   0.9751   0.0761   0.1031   0.0667   0.1633   0.0823   0.1329   3.4286   1.4306   3.3105   1.3253 0.1180310 1.950107 
1 1 1    6   23   62 o   5.2571   0.8024   0.2938   0.0677   0.2814   0.0751   0.3475   0.1559   5.1852   0.7244   5.3289   1.4321 -0.1436300 1.604836 
1 1 1    6   23   63 o   2.4721   0.8218  -0.1069   0.1026  -0.0475   0.1581  -0.1502   0.1349   2.7502   1.2607   2.1940   1.0546 0.5561731 1.643616 
1 1 1    6   23   64 o   6.3669   0.7267   0.5330   0.0320   0.5395   0.0327   0.3812   0.1581   7.3221   0.2230   5.4118   1.4362 1.910272 1.453449 
1 1 1    6   23   65 o   3.1927   0.9354   0.0784   0.0997   0.1276   0.1371   0.0230   0.1454   3.4649   1.3589   2.9205   1.2858 0.5443811 1.870839 
1 1 1    6   23   66 o   3.0621   0.9455   0.0210   0.1099  -0.0458   0.1442   0.1134   0.1697   2.6160   1.2011   3.5083   1.4607 -0.8922455 1.891098 
1 1 1    6   23   67 o   4.3408   0.9520   0.2272   0.0997   0.3652   0.1455   0.1048   0.1370   5.3653   1.3545   3.3163   1.3380 2.048937 1.903926 
1 1 1    6   23   68 o   3.3780   0.9071   0.1191   0.0875   0.0629   0.1265   0.1706   0.1211   3.0000   1.2557   3.7560   1.3095 -0.7559640 1.814232 
1 1 1    6   23   69 o   2.9523   0.8550   0.0613   0.0825   0.1111   0.1169   0.0117   0.1166   3.2701   1.2605   2.6344   1.1556 0.6357064 1.710040 
1 1 1    6   23   70 o   4.4758   0.7059   0.2306   0.0618   0.2782   0.0904   0.1889   0.0847   4.9448   0.9484   4.0068   1.0460 0.9379616 1.411898 
1 1 1    6   23   71 o   3.2745   0.7742   0.1225   0.0592   0.1208   0.0919   0.1238   0.0774   3.2691   1.1408   3.2799   1.0469 -0.1074433E-01 1.548385 
1 1 1    6   24    0 o  107.870   1.1020  116.459   3.3605  116.459   3.3605  116.459   3.3605  107.870   1.5584  107.870   1.5584 0.000000 0.000000 
1 1 1    6   24    1 o  168.717   1.2303  284.960   4.1442  282.339   6.0280  287.310   5.7069  167.978   1.7943  169.456   1.6839 -1.478607 2.460666 
1 1 1    6   24    2 f  196.614   1.1796  386.720   4.6378  390.597   6.6185  382.981   6.5008  197.582   1.6749  195.647   1.6614 1.934921 2.359105 
1 1 1    6   24    3 f  124.024   1.0835  153.997   2.6777  152.591   3.9498  155.193   3.6426  123.497   1.5991  124.551   1.4623 -1.053627 2.166915 
1 1 1    6   24    4 o  131.562   1.0482  172.903   2.7523  176.963   4.0446  169.402   3.7562  132.997   1.5206  130.127   1.4433 2.869522 2.096456 
1 1 1    6   24    5 o  104.677   1.0195  109.608   2.1343  111.600   3.0336  107.655   3.0032  105.619   1.4361  103.735   1.4476 1.883766 2.039084 
1 1 1    6   24    6 o   73.222   1.1756   53.640   1.7209   55.748   2.4489   51.583   2.4189   74.644   1.6404   71.800   1.6844 2.843590 2.351205 
1 1 1    6   24    7 o   86.611   1.3879   75.180   2.3995   73.163   3.4748   77.018   3.3175   85.497   2.0321   87.726   1.8908 -2.228889 2.775741 
1 1 1    6   24    8 o  124.447   1.0457  154.966   2.5936  155.163   3.5242  154.733   3.8308  124.536   1.4149  124.358   1.5402 0.1780319 2.091473 
1 1 1    6   24    9 o   13.628   3.6006   1.4005   1.3192   1.3769   1.8590   1.4244   1.8724   13.567   5.0801   13.689   5.1039 -0.1226416 7.201196 
1 1 1    6   24   10 o   83.275   1.0407   69.308   1.7322   67.091   2.4003   71.717   2.5024   81.888   1.4656   84.663   1.4779 -2.775589 2.081354 
1 1 1    6   24   11 o  153.696   1.0837  236.332   3.3309  239.428   4.7448  233.324   4.6770  154.688   1.5337  152.703   1.5314 1.984482 2.167337 
1 1 1    6   24   12 o   78.687   1.3635   61.989   2.1282   62.070   2.8353   61.885   3.2209   78.750   1.8002   78.623   2.0484 0.1279221 2.726977 
1 1 1    6   24   13 o   80.042   1.1065   64.112   1.7705   66.666   2.5153   61.605   2.4925   81.622   1.5408   78.461   1.5884 3.161430 2.212939 
1 1 1    6   24   14 o   18.025   3.5146   3.3191   1.3621   4.6373   1.9367   2.0286   1.9162   21.052   4.7174   14.998   5.2111 6.054419 7.029151 
1 1 1    6   24   15 o  112.287   1.0571  126.252   2.3565  126.875   3.1519  125.462   3.5484  112.606   1.3995  111.968   1.5845 0.6380539 2.114109 
1 1 1    6   24   16 o   75.067   1.0935   56.399   1.6413   54.929   2.3182   57.876   2.3242   74.086   1.5646   76.049   1.5281 -1.962791 2.186978 
1 1 1    6   24   17 o  133.319   1.0332  177.862   2.7548  177.861   3.8795  177.863   3.9125  133.319   1.4550  133.319   1.4673 0.7629395E-04 2.066405 
1 1 1    6   24   18 o   55.037   1.2342   30.343   1.3554   30.642   1.8597   30.005   1.9795   55.328   1.6806   54.746   1.8079 0.5825539 2.468382 
1 1 1    6   24   19 o   87.826   1.0426   77.309   1.8287   73.936   2.6174   80.525   2.5561   85.950   1.5227   89.702   1.4248 -3.752831 2.085293 
1 1 1    6   24   20 o   36.608   1.7203   13.894   1.2161   16.107   1.6155   10.999   1.8475   40.102   2.0142   33.115   2.7895 6.987011 3.440678 
1 1 1    6   24   21 o  128.085   0.9284  164.145   2.3779  162.386   3.3302  165.974   3.3964  127.385   1.3071  128.784   1.3186 -1.398781 1.856721 
1 1 1    6   24   22 o  100.121   0.9088  100.345   1.8191   99.103   2.6008  101.535   2.5454   99.513   1.3067  100.729   1.2635 -1.216042 1.817687 
1 1 1    6   24   23 o   41.610   1.2996   17.325   1.0784   17.150   1.4667   17.532   1.5910   41.383   1.7721   41.836   1.9015 -0.4531059 2.599221 
1 1 1    6   24   24 o   49.285   1.0755   24.319   1.0595   23.237   1.4915   25.422   1.5051   48.176   1.5480   50.393   1.4934 -2.216431 2.150954 
1 1 1    6   24   25 o  103.216   0.9535  106.572   1.9452  106.215   2.5602  107.059   2.9916  103.019   1.2426  103.412   1.4465 -0.3937836 1.906904 
1 1 1    6   24   26 o   98.098   0.7901   96.265   1.5497   98.849   2.2146   93.785   2.1694   99.388   1.1141   96.808   1.1205 2.579514 1.580108 
1 1 1    6   24   27 o   27.227   1.6112   7.4075   0.8667   9.1108   1.2720   5.9312   1.1842   30.143   2.1099   24.310   2.4355 5.833063 3.222328 
1 1 1    6   24   28 o   32.427   1.3844   10.517   0.8967   11.023   1.3092   10.070   1.2306   33.159   1.9741   31.694   1.9414 1.464006 2.768796 
1 1 1    6   24   29 o   63.524   0.8731   40.365   1.1062   40.811   1.6295   39.984   1.5065   63.847   1.2761   63.201   1.1919 0.6459846 1.746113 
1 1 1    6   24   30 o   80.646   0.7954   65.103   1.2820   65.033   1.8491   65.168   1.7789   80.602   1.1470   80.689   1.1023 -0.8709717E-01 1.590842 
1 1 1    6   24   31 o  121.186   0.8489  147.041   2.0573  146.978   2.9336  147.102   2.8859  121.159   1.2106  121.213   1.1904 -0.5391693E-01 1.697857 
1 1 1    6   24   32 o   91.962   0.7830   84.667   1.4401   84.927   2.0385   84.408   2.0346   92.103   1.1067   91.821   1.1079 0.2819748 1.565938 
1 1 1    6   24   33 o   70.262   0.7695   49.428   1.0813   48.987   1.5286   49.870   1.5296   69.947   1.0927   70.576   1.0837 -0.6285553 1.538957 
1 1 1    6   24   34 o   51.052   0.8008   26.111   0.8173   25.572   1.1640   26.636   1.1478   50.531   1.1518   51.574   1.1128 -1.043144 1.601545 
1 1 1    6   24   35 o   14.767   2.1062   2.2780   0.6006   2.4921   0.8666   2.0801   0.8331   15.461   2.9095   14.073   3.0460 1.387506 4.212326 
1 1 1    6   24   36 o   68.172   0.6662   46.575   0.9067   45.723   1.3159   47.346   1.2510   67.575   0.9737   68.769   0.9096 -1.194641 1.332421 
1 1 1    6   24   37 o   22.208   1.3022   4.8983   0.5731   5.3918   0.8859   4.5432   0.7515   23.153   1.9132   21.262   1.7672 1.890942 2.604448 
1 1 1    6   24   38 o   31.384   0.8764   9.8324   0.5487   10.466   0.8129   9.3019   0.7436   32.308   1.2581   30.460   1.2206 1.847828 1.752869 
1 1 1    6   24   39 o   75.728   0.5978   57.426   0.9054   58.139   1.2830   56.718   1.2779   76.197   0.8419   75.259   0.8490 0.9375610 1.195643 
1 1 1    6   24   40 o   73.051   0.5715   53.428   0.8347   54.157   1.1974   52.738   1.1642   73.535   0.8141   72.567   0.8022 0.9678802 1.142950 
1 1 1    6   24   41 o   27.664   0.8592   7.6749   0.4744   7.8165   0.6964   7.5523   0.6481   27.899   1.2480   27.429   1.1814 0.4695930 1.718478 
1 1 1    6   24   42 o   19.249   1.0889   3.7714   0.4141   3.4092   0.6169   4.0684   0.5587   18.386   1.6775   20.112   1.3890 -1.725651 2.177880 
1 1 1    6   24   43 o   60.687   0.5407   36.919   0.6550   37.173   0.9010   36.633   0.9540   60.913   0.7396   60.461   0.7889 0.4517021 1.081379 
1 1 1    6   24   44 o   24.662   0.7984   6.1305   0.3892   6.0154   0.5948   6.2167   0.5146   24.449   1.2165   24.876   1.0343 -0.4275665 1.596799 
1 1 1    6   24   45 o   8.8208   1.7613   0.8474   0.3440   0.4255   0.5374   1.1403   0.4478   7.2834   2.7306   10.358   2.2255 -3.074724 3.522662 
1 1 1    6   24   46 o   11.607   1.3539   1.3987   0.3060   1.3601   0.4506   1.4318   0.4169   11.356   2.0598   11.858   1.7576 -0.5028582 2.707789 
1 1 1    6   24   47 o   17.817   0.8081   3.1985   0.2877   3.3427   0.4175   3.0681   0.3971   18.198   1.1470   17.436   1.1388 0.7622356 1.616272 
1 1 1    6   24   48 o   23.404   0.5912   5.5125   0.2766   5.3708   0.3944   5.6494   0.3879   23.106   0.8536   23.703   0.8182 -0.5975666 1.182348 
1 1 1    6   24   49 o   26.553   0.4700   7.0898   0.2484   6.9854   0.3688   7.1765   0.3359   26.368   0.6993   26.738   0.6282 -0.3703709 0.9400439 
1 1 1    6   24   50 o   13.296   0.7611   1.7779   0.2013   1.9243   0.3049   1.6648   0.2679   13.772   1.1068   12.820   1.0451 0.9525290 1.522221 
1 1 1    6   24   51 o   18.535   0.6017   3.4711   0.2227   3.4531   0.3237   3.4872   0.3068   18.484   0.8756   18.586   0.8255 -0.1021328 1.203380 
1 1 1    6   24   52 o   10.026   1.0106   1.0357   0.2011   1.2191   0.2927   0.8719   0.2767   10.882   1.3450   9.1693   1.5088 1.713098 2.021296 
1 1 1    6   24   53 o   9.3334   0.9067   0.8553   0.1651   1.1507   0.2694   0.6777   0.2089   10.563   1.2753   8.1038   1.2891 2.459275 1.813382 
1 1 1    6   24   54 o   14.424   0.5176   2.0924   0.1390   2.1451   0.2478   2.0683   0.1679   14.524   0.8532   14.324   0.5862 0.1994810 1.035161 
1 1 1    6   24   55 o   6.0193   1.0337   0.4288   0.1338   0.1797   0.2168   0.5819   0.1700   4.5538   1.7276   7.4849   1.1355 -2.931118 2.067321 
1 1 1    6   24   56 o   8.3740   0.7329   0.7617   0.1147   0.6160   0.1884   0.8473   0.1445   7.6444   1.2325   9.1036   0.7935 -1.459215 1.465873 
1 1 1    6   24   57 o   5.5239   0.9663   0.3627   0.1068   0.2343   0.1912   0.4211   0.1288   4.7003   1.6446   6.3475   1.0149 -1.647139 1.932576 
1 1 1    6   24   58 o   4.4578   1.0509   0.2129   0.1129   0.1405   0.1589   0.2868   0.1605   3.9097   1.4801   5.0058   1.4924 -1.096189 2.101880 
1 1 1    6   24   59 o   6.4557   0.9183   0.4989   0.1130   0.6163   0.1469   0.3291   0.1767   7.6379   0.9618   5.2734   1.5646 2.364522 1.836529 
1 1 1    6   24   60 f   14.123   0.2735   2.0015   0.0615   1.9922   0.0686   2.0396   0.1387   14.085   0.2436   14.161   0.4897 -0.7600784E-01 0.5469370 
1 1 1    6   24   61 o   3.5700   0.9923   0.1193   0.1020   0.1345   0.1611   0.1091   0.1318   3.7213   1.4692   3.4188   1.3344 0.3024960 1.984675 
1 1 1    6   24   62 o   5.7654   0.9154   0.3895   0.0937   0.4360   0.1857   0.3735   0.1085   5.7067   1.5760   5.8240   0.9319 -0.1173496 1.830850 
1 1 1    6   24   63 o   2.6576   0.8745  -0.0645   0.1112  -0.1370   0.1838  -0.0225   0.1397   2.6446   1.2613   2.6706   1.2115 -0.2606869E-01 1.748909 
1 1 1    6   24   64 o   2.8282   0.8941   0.0032   0.1028  -0.0781   0.1778   0.0441   0.1259   2.7699   1.2956   2.8866   1.2324 -0.1167064 1.788129 
1 1 1    6   24   65 o   2.9486   0.8300   0.0777   0.0732   0.0157   0.1347   0.1037   0.0872   2.8055   1.2363   3.0916   1.1078 -0.2860625 1.660033 
1 1 1    6   24   66 f   4.3489   0.8611   0.2356   0.0854   0.3407   0.1172   0.1166   0.1248   5.3547   1.1299   3.3431   1.2996 2.011580 1.722123 
1 1 1    6   24   67 o   2.4313   0.7603  -0.0071   0.0740  -0.0403   0.1049   0.0258   0.1044   2.2581   1.0316   2.6046   1.1172 -0.3465786 1.520654 
1 1 1    6   24   68 o   5.2774   0.6093   0.3077   0.0627   0.3345   0.0890   0.2812   0.0883   5.5663   0.7992   4.9885   0.9198 0.5778275 1.218550 
1 1 1    6   24   69 f   2.3349   0.7082   0.0145   0.0594   0.0281   0.0839   0.0008   0.0842   2.4258   1.0196   2.2440   0.9831 0.1817594 1.416355 
1 1 1    6   24   70 o   4.2556   0.5830   0.2000   0.0485   0.1777   0.0689   0.2220   0.0684   3.9568   0.8923   4.5543   0.7506 -0.5975366 1.166044 
1 1 1    6   25    0 o   13.018   4.3450   2.5033   1.7938   2.5033   1.7938   2.5033   1.7938   13.018   6.1447   13.018   6.1447 0.000000 0.000000 
1 1 1    6   25    1 o   69.383   1.1372   48.153   1.5777   47.213   2.2030   49.143   2.2606   68.688   1.6036   70.078   1.6129 -1.389717 2.274432 
1 1 1    6   25    2 o   80.681   1.0959   64.859   1.7602   67.897   2.6416   62.433   2.3606   82.371   1.6035   78.991   1.4942 3.380333 2.191781 
1 1 1    6   25    3 o  132.962   0.9816  176.775   2.6093  173.405   3.6270  180.391   3.7565  131.649   1.3775  134.274   1.3988 -2.624573 1.963224 
1 1 1    6   25    4 o  122.583   0.9848  150.343   2.4138  146.054   3.4005  154.700   3.4270  120.820   1.4073  124.346   1.3780 -3.526070 1.969605 
1 1 1    6   25    5 o  118.618   1.0035  140.775   2.3764  140.885   3.4663  140.678   3.2642  118.660   1.4606  118.576   1.3764 0.8313751E-01 2.006946 
1 1 1    6   25    6 o  156.285   1.0900  244.546   3.3825  245.518   4.5251  243.315   5.0919  156.644   1.4444  155.927   1.6328 0.7170105 2.179988 
1 1 1    6   25    7 o  149.669   1.1398  224.185   3.4117  222.061   4.8306  226.298   4.8192  148.961   1.6214  150.377   1.6024 -1.415665 2.279618 
1 1 1    6   25    8 o  135.973   0.9711  184.941   2.6405  182.693   3.6910  187.298   3.7789  135.127   1.3658  136.818   1.3810 -1.691513 1.942272 
1 1 1    6   25    9 o   58.768   1.1711   34.564   1.3756   36.235   1.9576   32.933   1.9334   60.172   1.6267   57.363   1.6853 2.808609 2.342261 
1 1 1    6   25   10 o   46.826   1.3629   21.954   1.2761   22.515   1.8060   21.395   1.8034   47.424   1.9041   46.228   1.9506 1.196487 2.725832 
1 1 1    6   25   11 o  144.706   0.9739  209.491   2.8181  211.527   4.0222  207.527   3.9497  145.396   1.3832  144.015   1.3713 1.380661 1.947713 
1 1 1    6   25   12 o   94.536   0.9364   89.402   1.7702   90.566   2.5286   88.283   2.4790   95.139   1.3289   93.933   1.3196 1.206116 1.872773 
1 1 1    6   25   13 o  105.007   0.9610  110.235   2.0167  107.931   2.7889  112.759   2.9197  103.859   1.3426  106.154   1.3752 -2.295692 1.921943 
1 1 1    6   25   14 o  105.071   0.8938  110.443   1.8781  111.762   2.6799  109.170   2.6328  105.688   1.2679  104.455   1.2602 1.232216 1.787649 
1 1 1    6   25   15 o   94.946   0.9323   90.239   1.7671   89.637   2.5734   90.776   2.4307   94.644   1.3595   95.248   1.2760 -0.6034012 1.864533 
1 1 1    6   25   16 o   63.734   1.1499   40.529   1.4615   42.338   2.1668   39.019   1.9797   65.033   1.6659   62.434   1.5854 2.598095 2.299766 
1 1 1    6   25   17 o  186.364   1.1273  347.640   4.2015  350.280   5.9938  345.089   5.8912  187.059   1.6021  185.669   1.5865 1.389328 2.254699 
1 1 1    6   25   18 o   78.438   1.0361   61.438   1.6120   60.495   2.1386   62.678   2.4530   77.747   1.3754   79.129   1.5500 -1.381332 2.072230 
1 1 1    6   25   19 o   77.048   1.0931   58.899   1.6683   63.116   2.5754   55.849   2.1900   79.399   1.6218   74.697   1.4659 4.702744 2.186118 
1 1 1    6   25   20 o   88.995   0.9354   79.254   1.6649   78.260   2.3374   80.278   2.3719   88.429   1.3217   89.562   1.3242 -1.133171 1.870889 
1 1 1    6   25   21 o   32.250   1.6432   10.424   1.0590   11.034   1.5148   9.8401   1.4811   33.175   2.2830   31.326   2.3640 1.848824 3.286456 
1 1 1    6   25   22 o   69.255   1.0511   48.013   1.4554   49.698   2.0707   46.368   2.0461   70.456   1.4695   68.053   1.5033 2.402954 2.102238 
1 1 1    6   25   23 o   56.313   1.3181   32.324   1.4062   33.596   1.7493   30.002   2.3640   57.924   1.5100   54.702   2.1608 3.222305 2.636172 
1 1 1    6   25   24 o   82.030   0.8954   67.297   1.4678   65.958   2.0289   68.767   2.1262   81.176   1.2497   82.885   1.2826 -1.708328 1.790752 
1 1 1    6   25   25 o   47.698   1.1683   22.773   1.1119   22.536   1.5186   23.047   1.6326   47.434   1.6008   47.962   1.7020 -0.5288010 2.336502 
1 1 1    6   25   26 o   80.587   0.8831   64.980   1.4229   66.349   2.0415   63.687   1.9843   81.411   1.2538   79.762   1.2439 1.649124 1.766170 
1 1 1    6   25   27 o   75.757   0.8949   57.458   1.3557   57.509   1.9363   57.409   1.8987   75.789   1.2774   75.725   1.2537 0.6423950E-01 1.789840 
1 1 1    6   25   28 o   9.2517   2.7536   0.0843   0.8712   0.3255   1.2457  -0.1465   1.2187   9.7435   3.9967   8.7600   3.7889 0.9834633 5.507231 
1 1 1    6   25   29 o  144.208   0.9533  208.337   2.7467  207.230   3.9683  209.354   3.8055  143.835   1.3795  144.581   1.3160 -0.7461548 1.906552 
1 1 1    6   25   30 o   10.541   2.7208   0.9058   0.7540   0.6503   1.0926   1.1382   1.0419   9.9535   3.8506   11.128   3.8449 -1.174608 5.441567 
1 1 1    6   25   31 o   12.710   2.4855   1.6729   0.6619   2.0712   0.9493   1.2960   0.9235   14.027   3.4118   11.392   3.6153 2.635105 4.971018 
1 1 1    6   25   32 o   86.013   0.6853   74.056   1.1787   74.512   1.6812   73.614   1.6531   86.274   0.9743   85.753   0.9639 0.5207291 1.370535 
1 1 1    6   25   33 o   16.322   1.9778   2.7573   0.6249   2.3934   0.9001   3.0959   0.8682   15.114   3.0845   17.529   2.4765 -2.415376 3.955685 
1 1 1    6   25   34 o   39.349   0.8436   15.526   0.6633   14.834   0.9414   16.209   0.9346   38.475   1.2234   40.223   1.1618 -1.748135 1.687146 
1 1 1    6   25   35 o   48.617   0.7171   23.675   0.6972   23.679   0.9949   23.671   0.9773   48.621   1.0231   48.614   1.0052 0.7221222E-02 1.434248 
1 1 1    6   25   36 o   7.1371   2.1454   0.0130   0.5366  -0.1054   0.7756   0.1217   0.7431   6.9469   3.0139   7.3274   3.0540 -0.3805056 4.290713 
1 1 1    6   25   37 f   50.346   0.6538   25.385   0.6579   25.486   0.9477   25.292   0.9141   50.441   0.9394   50.251   0.9096 0.1895142 1.307561 
1 1 1    6   25   38 o   11.429   2.2033   1.3558   0.5106   1.5205   0.8024   1.2437   0.6619   11.989   3.2608   10.868   2.9640 1.121603 4.406612 
1 1 1    6   25   39 o   47.316   0.6209   22.434   0.5870   22.422   0.8501   22.445   0.8114   47.301   0.8986   47.330   0.8572 -0.2873611E-01 1.241866 
1 1 1    6   25   40 o   36.842   0.6724   13.575   0.4948   14.376   0.7217   12.864   0.6796   37.865   0.9530   35.819   0.9487 2.046318 1.344744 
1 1 1    6   25   41 o   29.893   0.7441   8.9598   0.4447   9.2783   0.6404   8.6634   0.6178   30.406   1.0532   29.381   1.0514 1.024769 1.488163 
1 1 1    6   25   42 o   31.158   0.6640   9.7685   0.4113   9.4877   0.6114   10.001   0.5558   30.742   0.9944   31.575   0.8801 -0.8332329 1.327973 
1 1 1    6   25   43 o   27.388   0.7402   7.5056   0.3949   7.6940   0.6387   7.3890   0.5024   27.650   1.1550   27.127   0.9259 0.5227451 1.480355 
1 1 1    6   25   44 o   26.644   0.7133   7.0474   0.3728   7.5909   0.5970   6.7000   0.4773   27.463   1.0868   25.824   0.9241 1.639021 1.426581 
1 1 1    6   25   45 o   8.5628   1.7040   0.7823   0.3035   0.7976   0.4454   0.7691   0.4147   8.6413   2.4590   8.4844   2.3596 0.1568766 3.408044 
1 1 1    6   25   46 o   24.341   0.6892   6.0103   0.3302   6.2278   0.4349   5.7142   0.5074   24.882   0.8740   23.800   1.0659 1.081953 1.378420 
1 1 1    6   25   47 o   6.4679   1.6729   0.3683   0.2823   0.3807   0.3860   0.3539   0.4139   6.4755   2.3298   6.4604   2.4015 0.1507998E-01 3.345896 
1 1 1    6   25   48 o   16.757   0.7137   2.8393   0.2381   2.8259   0.3531   2.8506   0.3226   16.712   1.0563   16.802   0.9599 -0.8997917E-01 1.427304 
1 1 1    6   25   49 o   5.0137   1.3792   0.1228   0.2098   0.3395   0.3096  -0.0612   0.2853   5.9479   2.0919   4.0795   1.7982 1.868428 2.758487 
1 1 1    6   25   50 o   16.213   0.6155   2.6762   0.1978   2.4925   0.2939   2.8283   0.2674   15.687   0.9367   16.739   0.7988 -1.052337 1.231021 
1 1 1    6   25   51 o   14.933   0.6061   2.2703   0.1789   2.1743   0.2713   2.3443   0.2380   14.636   0.9267   15.230   0.7815 -0.5941811 1.212206 
1 1 1    6   25   52 o   5.5314   1.2539   0.3239   0.1596   0.2461   0.2400   0.3857   0.2138   5.1096   1.8373   5.9533   1.7068 -0.8437243 2.507707 
1 1 1    6   25   53 o   10.537   0.8209   1.1443   0.1725   1.2755   0.2515   1.0279   0.2370   11.114   1.1315   9.9607   1.1896 1.153428 1.641778 
1 1 1    6   25   54 o   16.913   0.5545   2.9298   0.1861   2.7921   0.2773   3.0426   0.2510   16.527   0.8388   17.300   0.7254 -0.7730045 1.108950 
1 1 1    6   25   55 o   8.7325   0.8093   0.7869   0.1338   0.8427   0.2326   0.7592   0.1637   8.8977   1.3068   8.5672   0.9552 0.3304806 1.618692 
1 1 1    6   25   56 o   8.9241   0.6076   0.8448   0.1031   0.7454   0.1685   0.9043   0.1304   8.4424   0.9981   9.4059   0.6932 -0.9635239 1.215188 
1 1 1    6   25   57 f   7.7958   0.6406   0.6181   0.0935   0.6837   0.1673   0.5883   0.1128   8.0353   1.0413   7.5564   0.7465 0.4789023 1.281267 
1 1 1    6   25   58 o   2.9726   0.9232  -0.0101   0.1054   0.0246   0.1578  -0.0381   0.1418   3.1915   1.3715   2.7538   1.2362 0.4377375 1.846410 
1 1 1    6   25   59 o   7.0387   0.6681   0.5353   0.0920   0.4871   0.1411   0.5709   0.1214   6.7065   1.0523   7.3710   0.8234 -0.6645546 1.336207 
1 1 1    6   25   60 o   10.236   0.5307   1.1638   0.0981   0.9441   0.1711   1.2714   0.1197   9.3498   0.9148   11.123   0.5383 -1.772849 1.061428 
1 1 1    6   25   61 o   4.3470   1.0908   0.2477   0.1192   0.2572   0.1718   0.2388   0.1656   4.4076   1.5574   4.2864   1.5277 0.1211786 2.181627 
1 1 1    6   25   62 o   2.9750   0.9230   0.0144   0.1112  -0.1265   0.1833   0.0966   0.1400   2.6694   1.2677   3.2805   1.3417 -0.6111021 1.845912 
1 1 1    6   25   63 o   3.7023   0.9806   0.1519   0.0973   0.1089   0.1260   0.2155   0.1531   3.2945   1.2996   4.1100   1.4687 -0.8154924 1.961130 
1 1 1    6   25   64 o   2.2894   0.7416  -0.0537   0.0796  -0.1542   0.1281   0.0095   0.1016   2.0959   1.0123   2.4829   1.0841 -0.3870192 1.483260 
1 1 1    6   25   65 o   2.8738   0.8129   0.0479   0.0701   0.1375   0.1180  -0.0011   0.0872   3.4804   1.2843   2.2672   0.9970 1.213210 1.625868 
1 1 1    6   25   66 o   2.3568   0.7456  -0.0170   0.0727   0.0058   0.1033  -0.0394   0.1025   2.4783   1.0874   2.2353   1.0205 0.2430072 1.491283 
1 1 1    6   25   67 o   4.0871   0.7399   0.1963   0.0607   0.1902   0.0838   0.2029   0.0880   4.0265   1.0350   4.1478   1.0577 -0.1212506 1.479859 
1 1 1    6   25   68 o   3.3324   0.7565   0.1274   0.0586   0.1607   0.0818   0.0924   0.0840   3.6954   1.0547   2.9695   1.0848 0.7259142 1.513008 
1 1 1    6   25   69 o   1.9167   0.6281  -0.0507   0.0572  -0.0549   0.0779  -0.0457   0.0841   1.8519   0.8630   1.9814   0.9129 -0.1294492 1.256210 
1 1 1    6   26    0 o   13.526   4.1226   2.6217   1.6095   2.6217   1.6095   2.6217   1.6095   13.526   5.8302   13.526   5.8302 0.000000 0.000000 
1 1 1    6   26    1 o   74.350   1.0427   55.307   1.5460   55.469   2.2751   55.167   2.1074   74.449   1.5280   74.250   1.4191 0.1986389 2.085315 
1 1 1    6   26    2 o  209.002   1.1772  437.129   4.9202  432.701   6.8846  441.752   7.0341  207.921   1.6556  210.083   1.6741 -2.161331 2.354494 
1 1 1    6   26    3 o   35.349   1.7410   12.534   1.2291   12.199   1.7709   12.845   1.7073   34.890   2.5378   35.807   2.3840 -0.9168396 3.481996 
1 1 1    6   26    4 o   32.917   1.7611   10.822   1.1535   9.3746   1.5858   12.449   1.6809   30.584   2.5925   35.250   2.3842 -4.666239 3.522151 
1 1 1    6   26    5 o   59.512   1.2259   35.392   1.4401   35.078   1.8860   35.831   2.2302   59.201   1.5929   59.824   1.8640 -0.6224136 2.451895 
1 1 1    6   26    6 o  137.738   1.0299  189.805   2.8360  191.695   4.0734  188.027   3.9509  138.402   1.4716  137.074   1.4412 1.328491 2.059733 
1 1 1    6   26    7 o  100.397   0.9244  100.910   1.8544  102.264   2.5780   99.459   2.6693  101.097   1.2750   99.698   1.3387 1.398827 1.848740 
1 1 1    6   26    8 o   31.564   1.7606   9.9801   1.1105   9.4077   1.5522   10.580   1.5893   30.636   2.5333   32.492   2.4457 -1.855675 3.521206 
1 1 1    6   26    9 o   25.158   2.1542   6.3513   1.0836   6.1450   1.5261   6.5610   1.5388   24.745   3.0836   25.571   3.0089 -0.8261623 4.308358 
1 1 1    6   26   10 o  139.366   0.9370  194.360   2.6116  194.641   3.6999  194.081   3.6869  139.467   1.3264  139.266   1.3237 0.2008514 1.873923 
1 1 1    6   26   11 o   90.622   1.1568   82.159   2.0900   82.857   3.0868   81.567   2.8399   90.973   1.6965   90.270   1.5730 0.7035141 2.313564 
1 1 1    6   26   12 o  167.200   1.0080  279.778   3.3704  281.090   4.7977  278.500   4.7358  167.586   1.4314  166.813   1.4195 0.7728729 2.015915 
1 1 1    6   26   13 o  103.421   0.8818  107.022   1.8239  105.849   2.5675  108.218   2.5915  102.849   1.2482  103.993   1.2460 -1.144936 1.763646 
1 1 1    6   26   14 o  155.553   0.9650  242.150   3.0021  240.418   4.2226  243.919   4.2690  154.991   1.3622  156.115   1.3673 -1.123856 1.930030 
1 1 1    6   26   15 o  119.642   0.8717  143.200   2.0855  140.902   2.9193  145.596   2.9805  118.662   1.2301  120.621   1.2355 -1.959808 1.743412 
1 1 1    6   26   16 o   38.539   1.3435   14.866   1.0349   14.558   1.4341   15.200   1.4950   38.124   1.8809   38.954   1.9190 -0.8295937 2.687037 
1 1 1    6   26   17 o  110.831   0.8611  122.907   1.9067  123.295   2.7622  122.553   2.6352  110.996   1.2443  110.665   1.1906 0.3308411 1.722152 
1 1 1    6   26   18 o   24.740   1.8942   6.1563   0.9323   6.9529   1.3287   5.3838   1.3085   26.325   2.5237   23.155   2.8254 3.169855 3.788436 
1 1 1    6   26   19 o   92.290   0.8206   85.237   1.5147   85.117   2.1430   85.358   2.1413   92.224   1.1618   92.355   1.1593 -0.1307983 1.641281 
1 1 1    6   26   20 o   42.835   1.3458   18.388   1.1529   18.196   1.6327   18.579   1.6281   42.611   1.9159   43.059   1.8905 -0.4475136 2.691571 
1 1 1    6   26   21 o  104.947   0.9397  110.264   1.9722  109.029   2.7927  111.492   2.7855  104.359   1.3380  105.534   1.3197 -1.173981 1.879369 
1 1 1    6   26   22 o  137.972   1.1214  190.693   3.0938  189.393   4.4078  191.955   4.3434  137.506   1.6027  138.438   1.5687 -0.9318542 2.242703 
1 1 1    6   26   23 o   49.668   1.2053   24.716   1.1973   24.893   1.7025   24.544   1.6840   49.843   1.7078   49.493   1.7013 0.3498459 2.410630 
1 1 1    6   26   24 o   22.979   2.2214   5.3162   1.0191   5.7597   1.4601   4.8949   1.4230   23.918   3.0523   22.040   3.2282 1.877510 4.442740 
1 1 1    6   26   25 o  105.658   1.0247  111.692   2.1423  110.945   2.8262  112.702   3.2845  105.256   1.3426  106.061   1.5484 -0.8051910 2.049388 
1 1 1    6   26   26 o   25.459   1.8493   6.4664   0.9358   7.5731   1.3880   5.5440   1.2672   27.444   2.5287   23.473   2.6992 3.971535 3.698666 
1 1 1    6   26   27 o   62.623   0.8754   39.267   1.0961   40.447   1.5588   38.114   1.5417   63.554   1.2264   61.692   1.2495 1.861897 1.750794 
1 1 1    6   26   28 o   41.036   1.0154   16.850   0.8323   17.350   1.2144   16.406   1.1430   41.609   1.4593   40.463   1.4124 1.145363 2.030829 
1 1 1    6   26   29 f   38.412   1.0164   14.823   0.7789   15.492   1.0810   14.101   1.1234   39.318   1.3746   37.506   1.4976 1.812912 2.032862 
1 1 1    6   26   30 o   27.361   1.2920   7.5163   0.7068   7.5454   0.9884   7.4859   1.0110   27.417   1.8026   27.306   1.8513 0.1111717 2.583913 
1 1 1    6   26   31 o   94.282   0.7264   88.996   1.3696   90.618   1.9497   87.416   1.9244   95.130   1.0247   93.434   1.0298 1.696312 1.452787 
1 1 1    6   26   32 o   55.571   0.7640   30.920   0.8489   30.398   1.1834   31.474   1.2186   55.088   1.0741   56.054   1.0870 -0.9660950 1.528099 
1 1 1    6   26   33 o   49.571   0.7989   24.671   0.7891   24.008   1.1579   25.247   1.0783   48.943   1.1829   50.199   1.0740 -1.256763 1.597773 
1 1 1    6   26   34 o   40.561   0.8042   16.511   0.6514   15.978   0.9382   17.008   0.9050   39.925   1.1750   41.197   1.0984 -1.272861 1.608428 
1 1 1    6   26   35 o   48.925   0.6803   23.978   0.6656   24.055   0.9520   23.905   0.9309   49.001   0.9714   48.850   0.9528 0.1511612 1.360675 
1 1 1    6   26   36 o   12.588   2.0406   1.6978   0.5080   1.2627   0.7297   2.1072   0.7078   10.982   3.1548   14.194   2.5891 -3.212714 4.081218 
1 1 1    6   26   37 o   28.544   0.9215   8.1748   0.5240   8.2836   0.7784   8.0846   0.7087   28.712   1.3555   28.375   1.2488 0.3366070 1.843094 
1 1 1    6   26   38 o   12.143   1.9811   1.5228   0.4697   1.9478   0.7267   1.2180   0.6155   13.569   2.7738   10.718   2.8294 2.850730 3.962234 
1 1 1    6   26   39 o   65.148   0.5602   42.525   0.7298   41.349   1.0272   43.723   1.0370   64.238   0.7996   66.059   0.7849 -1.820686 1.120454 
1 1 1    6   26   40 o   54.951   0.5587   30.254   0.6139   29.692   0.8554   30.850   0.8815   54.427   0.7858   55.476   0.7944 -1.049576 1.117428 
1 1 1    6   26   41 o   23.521   0.8303   5.5648   0.3899   5.6167   0.5702   5.5192   0.5342   23.620   1.2071   23.422   1.1404 0.1974068 1.660599 
1 1 1    6   26   42 o   18.482   1.0411   3.4446   0.3782   3.5093   0.5949   3.4006   0.4899   18.609   1.5984   18.355   1.3346 0.2534771 2.082296 
1 1 1    6   26   43 o   15.184   1.0608   2.3046   0.3197   2.7266   0.4841   1.9784   0.4257   16.402   1.4757   13.965   1.5242 2.436760 2.121516 
1 1 1    6   26   44 o   48.313   0.4637   23.415   0.4480   23.440   0.6399   23.391   0.6274   48.337   0.6619   48.289   0.6496 0.4827881E-01 0.9274149 
1 1 1    6   26   45 o   21.033   0.7921   4.4525   0.3261   4.3843   0.4185   4.5578   0.5201   20.851   1.0037   21.216   1.2257 -0.3650265 1.584209 
1 1 1    6   26   46 o   8.4640   1.5568   0.7870   0.2720   0.9838   0.3733   0.5644   0.3970   9.5637   2.0147   7.3643   2.3738 2.199436 3.113560 
1 1 1    6   26   47 o   8.8287   1.3135   0.8357   0.2288   0.6658   0.3274   0.9979   0.3200   7.8215   2.0629   9.8359   1.6266 -2.014441 2.627064 
1 1 1    6   26   48 o   25.651   0.4550   6.6246   0.2326   6.5260   0.3424   6.7091   0.3168   25.466   0.6723   25.835   0.6132 -0.3684559 0.9099362 
1 1 1    6   26   49 o   23.194   0.4573   5.3948   0.2111   5.6196   0.3170   5.2156   0.2829   23.621   0.6710   22.768   0.6214 0.8532581 0.9145154 
1 1 1    6   26   50 o   9.2758   0.9952   0.9189   0.1761   0.7991   0.2651   1.0137   0.2357   8.6139   1.5985   9.9376   1.1860 -1.323725 1.990443 
1 1 1    6   26   51 o   9.4735   0.8630   0.9170   0.1626   1.0357   0.2454   0.8242   0.2171   10.013   1.2256   8.9343   1.2152 1.078316 1.725905 
1 1 1    6   26   52 o   16.909   0.4375   2.8916   0.1459   2.8820   0.2258   2.8984   0.1911   16.870   0.6693   16.949   0.5636 -0.7878876E-01 0.8750133 
1 1 1    6   26   53 f   7.7895   0.8695   0.6332   0.1316   0.7542   0.2021   0.5441   0.1734   8.4849   1.1907   7.0942   1.2675 1.390642 1.739043 
1 1 1    6   26   54 o   16.204   0.4417   2.6740   0.1428   2.5197   0.2051   2.8190   0.1989   15.739   0.6516   16.670   0.5966 -0.9312077 0.8834783 
1 1 1    6   26   55 o   3.9850   1.1097   0.1232   0.1316   0.0684   0.1856   0.1785   0.1866   3.6719   1.5281   4.2980   1.6094 -0.6261122 2.219326 
1 1 1    6   26   56 o   4.8891   1.1016   0.2610   0.1165   0.3380   0.1997   0.2212   0.1434   5.3374   1.6794   4.4408   1.4262 0.8966298 2.203283 
1 1 1    6   26   57 o   4.0527   0.9974   0.1717   0.0968   0.2135   0.1585   0.1468   0.1222   4.3639   1.5005   3.7415   1.3146 0.6223915 1.994859 
1 1 1    6   26   58 o   3.0944   0.9382   0.0278   0.1059  -0.0446   0.1662   0.0773   0.1374   2.9108   1.3208   3.2781   1.3329 -0.3673072 1.876480 
1 1 1    6   26   59 o   8.9023   0.5397   0.8973   0.0884   0.6281   0.1406   1.0736   0.1137   7.6026   0.9245   10.202   0.5573 -2.599332 1.079465 
1 1 1    6   26   60 o   4.4572   0.9392   0.2577   0.0910   0.2091   0.1511   0.2852   0.1140   4.0645   1.4584   4.8499   1.1839 -0.7853971 1.878427 
1 1 1    6   26   61 o   2.9798   0.8547   0.0743   0.0793   0.0242   0.1366   0.0998   0.0975   2.8613   1.2530   3.0983   1.1627 -0.2370315 1.709342 
1 1 1    6   26   62 o   5.3990   0.7722   0.3505   0.0829   0.1850   0.1163   0.5218   0.1183   3.8834   1.2857   6.9146   0.8556 -3.031155 1.544357 
1 1 1    6   26   63 o   2.8031   0.8232   0.0532   0.0757   0.0272   0.1206   0.0702   0.0973   2.7514   1.1910   2.8547   1.1369 -0.1032307 1.646461 
1 1 1    6   26   64 o   7.8717   0.3708   0.6722   0.0370   0.5989   0.1054   0.6825   0.0395   7.5117   0.7017   8.2317   0.2401 -0.7200356 0.7415915 
1 1 1    6   26   65 o   5.3635   0.5101   0.3044   0.0296   0.3034   0.0310   0.3149   0.0990   5.4805   0.2831   5.2465   0.9801 0.2339292 1.020127 
1 1 1    6   26   66 o   2.3805   0.7342   0.0055   0.0663   0.0216   0.0929  -0.0112   0.0946   2.4707   1.0569   2.2902   1.0193 0.1804812 1.468321 
1 1 1    6   26   67 f   3.2498   0.7591   0.1202   0.0585   0.1477   0.0808   0.0899   0.0847   3.5508   1.0587   2.9487   1.0881 0.6021440 1.518199 
1 1 1    6   26   68 o   2.6549   0.7025   0.0678   0.0502   0.0652   0.0702   0.0705   0.0719   2.6222   0.9864   2.6875   1.0004 -0.6528926E-01 1.404955 
1 1 1    6   27    0 o   87.523   0.9054   76.678   2.2403   76.678   2.2403   76.678   2.2403   87.523   1.2804   87.523   1.2804 0.000000 0.000000 
1 1 1    6   27    1 o   45.671   1.2979   20.927   1.1833   19.987   1.7003   21.810   1.6478   44.672   1.9031   46.671   1.7654 -1.998222 2.595789 
1 1 1    6   27    2 o  177.752   1.0469  316.231   3.7218  314.291   5.2342  318.216   5.2930  177.201   1.4769  178.303   1.4843 -1.102203 2.093887 
1 1 1    6   27    3 o   56.008   1.4893   31.331   1.6383   31.940   2.5841   30.921   2.1185   56.453   2.2887   55.564   1.9063 0.8891792 2.978637 
1 1 1    6   27    4 o  179.107   1.1109  320.979   3.9528  319.832   5.2884  322.432   5.9502  178.755   1.4792  179.458   1.6578 -0.7036896 2.221824 
1 1 1    6   27    5 o  143.725   0.9375  206.725   2.6948  206.855   3.8074  206.595   3.8146  143.770   1.3241  143.680   1.3275 0.9053040E-01 1.874954 
1 1 1    6   27    6 o   72.008   0.9839   52.014   1.4098   53.169   1.9121   50.638   2.0867   72.890   1.3116   71.127   1.4669 1.762764 1.967787 
1 1 1    6   27    7 o   83.114   1.0033   69.118   1.6673   70.097   2.3926   68.192   2.3248   83.686   1.4295   82.543   1.4083 1.143974 2.006647 
1 1 1    6   27    8 o  204.457   1.1345  418.503   4.6391  419.745   6.5815  417.276   6.5401  204.758   1.6071  204.156   1.6017 0.6022949 2.269015 
1 1 1    6   27    9 o  182.636   1.0982  333.684   3.9951  331.300   5.4028  336.559   5.9344  181.925   1.4849  183.346   1.6184 -1.420975 2.196352 
1 1 1    6   27   10 o   35.983   1.4639   12.992   1.0519   13.415   1.4636   12.540   1.5129   36.593   1.9998   35.374   2.1384 1.219212 2.927819 
1 1 1    6   27   11 o   70.030   0.9117   49.069   1.2766   50.661   1.8191   47.525   1.7918   71.149   1.2784   68.910   1.3001 2.238449 1.823356 
1 1 1    6   27   12 o   54.184   1.0254   29.388   1.1111   29.825   1.5776   28.958   1.5652   54.584   1.4451   53.784   1.4551 0.7999878 2.050766 
1 1 1    6   27   13 o   58.297   0.9728   34.017   1.1341   33.907   1.5900   34.130   1.6180   58.202   1.3660   58.392   1.3855 -0.1901894 1.945612 
1 1 1    6   27   14 o   99.811   0.8239   99.698   1.6446   99.135   2.3276  100.259   2.3241   99.530   1.1693  100.093   1.1610 -0.5631866 1.647769 
1 1 1    6   27   15 o  114.033   0.8605  130.146   1.9624  130.029   2.7955  130.261   2.7554  113.982   1.2263  114.085   1.2076 -0.1029282 1.721094 
1 1 1    6   27   16 o   41.078   1.2615   16.903   1.0356   16.974   1.4959   16.837   1.4350   41.159   1.8173   40.996   1.7502 0.1629906 2.523021 
1 1 1    6   27   17 o   45.111   1.1491   20.352   1.0351   20.909   1.5149   19.864   1.4177   45.688   1.6578   44.534   1.5917 1.153797 2.298278 
1 1 1    6   27   18 o  118.466   0.9547  140.133   2.2341  142.852   3.4560  138.182   2.9282  119.441   1.4467  117.492   1.2461 1.948265 1.909428 
1 1 1    6   27   19 o   80.714   0.8863   65.169   1.4301   63.694   1.9868   66.755   2.0601   79.767   1.2454   81.660   1.2614 -1.893036 1.772588 
1 1 1    6   27   20 o   21.273   2.1574   4.5623   0.9126   5.1959   1.3053   3.9563   1.2765   22.728   2.8716   19.818   3.2205 2.910427 4.314850 
1 1 1    6   27   21 o   14.705   2.8535   2.2542   0.8654   2.4243   1.2426   2.0940   1.2059   15.206   4.0231   14.205   4.0477 1.001159 5.706910 
1 1 1    6   27   22 o   20.772   2.1955   4.3736   0.9061   4.0621   1.3289   4.6442   1.2388   20.066   3.3114   21.479   2.8838 -1.412468 4.391033 
1 1 1    6   27   23 o   77.618   0.7940   60.296   1.2313   60.652   1.7842   59.972   1.7014   77.835   1.1462   77.401   1.0991 0.4341965 1.587980 
1 1 1    6   27   24 o   92.151   0.7953   85.024   1.4655   86.102   2.0694   83.938   2.0758   92.738   1.1157   91.563   1.1335 1.174461 1.590508 
1 1 1    6   27   25 o   15.230   2.6816   2.4380   0.8108   2.3769   1.0876   2.5145   1.2165   15.019   3.6511   15.441   3.9286 -0.4219866 5.363296 
1 1 1    6   27   26 o   18.281   2.3171   3.4697   0.8219   3.9686   1.1494   2.9475   1.1758   19.831   2.8980   16.731   3.6164 3.099907 4.634244 
1 1 1    6   27   27 o   98.451   0.8070   97.072   1.5890   97.237   2.2449   96.906   2.2496   98.535   1.1391   98.367   1.1435 0.1685181 1.614038 
1 1 1    6   27   28 o   23.863   1.4749   5.7249   0.7039   5.6685   0.9949   5.7814   0.9959   23.745   2.0951   23.981   2.0765 -0.2363052 2.949757 
1 1 1    6   27   29 o   10.428   2.5408   0.9658   0.6595   1.3787   0.9415   0.5682   0.9239   11.667   3.6421   9.1887   3.5438 2.478702 5.081687 
1 1 1    6   27   30 o   46.369   0.8826   21.530   0.8181   22.306   1.1795   20.811   1.1355   47.173   1.2502   45.565   1.2461 1.608093 1.765146 
1 1 1    6   27   31 o   50.744   0.8361   25.792   0.8481   26.332   1.2231   25.292   1.1771   51.254   1.1932   50.234   1.1716 1.020199 1.672275 
1 1 1    6   27   32 o   41.954   0.8553   17.681   0.7160   17.003   1.0351   18.302   0.9915   41.177   1.2569   42.730   1.1602 -1.552444 1.710523 
1 1 1    6   27   33 o   11.291   2.4014   1.3047   0.5867   1.5155   0.8649   1.1250   0.7985   12.015   3.4292   10.566   3.3627 1.449431 4.802784 
1 1 1    6   27   34 o   21.824   1.2972   4.8289   0.5617   5.0813   0.7607   4.5265   0.8328   22.467   1.6930   21.181   1.9659 1.286304 2.594439 
1 1 1    6   27   35 o   50.178   0.6881   25.208   0.6896   24.618   0.9473   25.873   1.0060   49.556   0.9558   50.799   0.9901 -1.243717 1.376180 
1 1 1    6   27   36 o   13.953   1.8119   2.0278   0.4926   2.1607   0.6789   1.8801   0.7157   14.583   2.3275   13.322   2.7775 1.261282 3.623766 
1 1 1    6   27   37 o   17.672   1.3491   3.1606   0.4756   3.4644   0.6790   2.8681   0.6662   18.514   1.8339   16.830   1.9792 1.683098 2.698229 
1 1 1    6   27   38 o   10.031   2.0039   1.0413   0.4380   1.4704   0.6282   0.6354   0.6110   11.737   2.7262   8.3246   2.9377 3.412020 4.007743 
1 1 1    6   27   39 o   34.156   0.7231   11.717   0.4830   11.747   0.7686   11.697   0.6209   34.176   1.1245   34.136   0.9095 0.3918076E-01 1.446233 
1 1 1    6   27   40 o   32.330   0.6421   10.456   0.4134   10.913   0.6188   10.088   0.5556   32.960   0.9387   31.699   0.8763 1.260927 1.284137 
1 1 1    6   27   41 o   18.708   1.0112   3.4850   0.3705   3.8218   0.5978   3.2749   0.4721   19.412   1.5398   18.004   1.3110 1.407816 2.022305 
1 1 1    6   27   42 o   32.530   0.5613   10.624   0.3644   10.716   0.5341   10.543   0.4984   32.658   0.8177   32.403   0.7691 0.2550812 1.122553 
1 1 1    6   27   43 f   15.145   0.9729   2.3405   0.2916   2.2424   0.4403   2.4170   0.3891   14.843   1.4834   15.448   1.2593 -0.6048479 1.945838 
1 1 1    6   27   44 o   39.900   0.5056   16.015   0.3997   16.138   0.5314   15.854   0.6067   40.090   0.6627   39.710   0.7639 0.3797379 1.011267 
1 1 1    6   27   45 o   12.656   0.9813   1.6352   0.2480   1.6486   0.3619   1.6234   0.3405   12.697   1.4250   12.614   1.3495 0.8271408E-01 1.962608 
1 1 1    6   27   46 o   12.888   0.8874   1.6961   0.2281   1.6911   0.3349   1.7004   0.3116   12.861   1.3020   12.916   1.2062 -0.5524254E-01 1.774848 
1 1 1    6   27   47 o   6.2906   1.3433   0.4002   0.2069   0.0897   0.3038   0.6687   0.2825   4.7456   1.9637   7.8357   1.8335 -3.090117 2.686596 
1 1 1    6   27   48 o   12.279   0.7837   1.5413   0.1915   1.5318   0.2851   1.5492   0.2584   12.231   1.1656   12.328   1.0480 -0.9673500E-01 1.567433 
1 1 1    6   27   49 o   23.215   0.3950   5.4269   0.1821   5.3948   0.2740   5.4524   0.2437   23.145   0.5919   23.286   0.5232 -0.1411018 0.7899919 
1 1 1    6   27   50 o   14.775   0.5538   2.2171   0.1634   2.2006   0.2373   2.2321   0.2253   14.715   0.8062   14.834   0.7595 -0.1182060 1.107627 
1 1 1    6   27   51 o   3.8371   1.1342   0.0317   0.1496   0.1458   0.2175  -0.0707   0.2061   4.3625   1.7119   3.3118   1.4884 1.050776 2.268462 
1 1 1    6   27   52 o   8.7515   0.7907   0.8148   0.1354   0.7062   0.2042   0.9001   0.1809   8.1743   1.2492   9.3287   0.9696 -1.154422 1.581349 
1 1 1    6   27   53 o   11.963   0.5186   1.4810   0.1213   1.3810   0.1890   1.5511   0.1582   11.583   0.8157   12.343   0.6407 -0.7604332 1.037202 
1 1 1    6   27   54 o   6.1704   1.0126   0.4323   0.1213   0.4547   0.1885   0.4165   0.1585   6.2655   1.5184   6.0754   1.3401 0.1900673 2.025145 
1 1 1    6   27   55 o   2.9215   0.9115  -0.0370   0.1096  -0.1499   0.1644   0.0531   0.1469   2.5782   1.2149   3.2648   1.3591 -0.6865563 1.822954 
1 1 1    6   27   56 o   4.0369   1.0870   0.1629   0.1216   0.1618   0.1667   0.1642   0.1778   4.0091   1.5166   4.0648   1.5577 -0.5573511E-01 2.174056 
1 1 1    6   27   57 o   6.0166   0.7743   0.4122   0.0867   0.3759   0.1427   0.4334   0.1092   5.6485   1.2909   6.3847   0.8554 -0.7362194 1.548567 
1 1 1    6   27   58 o   3.2692   0.9061   0.1019   0.0864   0.0884   0.1301   0.1125   0.1155   3.2208   1.3021   3.3175   1.2603 -0.9669757E-01 1.812148 
1 1 1    6   27   59 o   5.2173   0.8589   0.3134   0.0851   0.4090   0.1449   0.2631   0.1051   5.7470   1.2920   4.6877   1.1319 1.059350 1.717733 
1 1 1    6   27   60 o   4.7703   0.8281   0.2833   0.0788   0.2269   0.1235   0.3221   0.1024   4.2481   1.3174   5.2925   1.0037 -1.044463 1.656203 
1 1 1    6   27   61 o   4.9537   0.7039   0.2737   0.0648   0.3163   0.1104   0.2512   0.0801   5.1754   1.0993   4.7320   0.8795 0.4433608 1.407779 
1 1 1    6   27   62 o   2.6844   0.7046   0.0641   0.0536   0.0137   0.0781   0.1090   0.0738   2.2593   0.9677   3.1096   1.0244 -0.8503296 1.409169 
1 1 1    6   27   63 o   2.5630   0.7322   0.0198   0.0652  -0.0717   0.0930   0.1082   0.0914   1.9764   0.9269   3.1496   1.1337 -1.173174 1.464441 
1 1 1    6   27   64 o   5.7084   0.4536   0.3458   0.0511   0.3161   0.0764   0.3698   0.0687   5.4581   0.7003   5.9587   0.5768 -0.5005684 0.9072275 
1 1 1    6   27   65 o   2.6273   0.7406   0.0508   0.0597   0.0195   0.0834   0.0837   0.0855   2.3586   1.0048   2.8960   1.0883 -0.5373533 1.481244 
1 1 1    6   27   66 f   2.4750   0.7056   0.0413   0.0548   0.0663   0.0768   0.0155   0.0781   2.6781   1.0246   2.2720   0.9703 0.4060721 1.411163 
1 1 1    6   27   67 o   2.1704   0.6519   0.0142   0.0494   0.0035   0.0693   0.0254   0.0706   2.0779   0.9011   2.2630   0.9421 -0.1850512 1.303708 
1 1 1    6   28    0 o   63.858   1.0372   40.865   1.8711   40.865   1.8711   40.865   1.8711   63.858   1.4668   63.858   1.4668 0.000000 0.000000 
1 1 1    6   28    1 o   64.109   0.9815   41.141   1.2585   41.210   1.7745   41.070   1.7851   64.164   1.3828   64.054   1.3934 0.1098633 1.963085 
1 1 1    6   28    2 o   45.088   1.2699   20.374   1.1416   20.217   1.6784   20.510   1.5574   44.923   1.8681   45.253   1.7207 -0.3304291 2.539793 
1 1 1    6   28    3 o  163.064   0.9794  266.166   3.1941  266.560   4.5024  265.767   4.5322  163.186   1.3795  162.943   1.3907 0.2439575 1.958877 
1 1 1    6   28    4 o   69.351   1.0576   48.064   1.4654   50.247   2.1295   46.100   2.0198   70.843   1.5029   67.858   1.4882 2.985336 2.115107 
1 1 1    6   28    5 o   81.942   0.8589   67.199   1.4075   67.327   1.9764   67.067   2.0049   82.022   1.2048   81.862   1.2245 0.1594162 1.717840 
1 1 1    6   28    6 o   97.314   0.8394   94.757   1.6335   96.282   2.3265   93.273   2.2941   98.086   1.1860   96.541   1.1881 1.545052 1.678750 
1 1 1    6   28    7 o   57.976   1.0215   33.653   1.1843   34.096   1.6726   33.207   1.6770   58.359   1.4330   57.592   1.4560 0.7667961 2.042903 
1 1 1    6   28    8 o  109.194   0.8326  119.324   1.8182  118.633   2.5643  120.023   2.5785  108.876   1.1776  109.512   1.1773 -0.6359329 1.665167 
1 1 1    6   28    9 o   75.062   0.9196   56.503   1.3755   57.786   1.8803   55.025   2.0176   75.984   1.2373   74.139   1.3607 1.844200 1.839109 
1 1 1    6   28   10 o   11.709   2.9473   1.1423   0.8858   0.6851   1.2441   1.6124   1.2616   10.519   4.1007   12.899   4.2344 -2.380238 5.894554 
1 1 1    6   28   11 o   70.706   0.8950   50.068   1.2650   48.787   1.8016   51.313   1.7766   69.813   1.2903   71.600   1.2406 -1.786865 1.789971 
1 1 1    6   28   12 o   47.215   1.1705   22.320   1.1039   22.539   1.6054   22.124   1.5204   47.433   1.6923   46.998   1.6175 0.4353333 2.340994 
1 1 1    6   28   13 o   48.038   1.1497   23.077   1.1035   23.954   1.6052   22.292   1.5194   48.900   1.6413   47.175   1.6104 1.725479 2.299402 
1 1 1    6   28   14 o   47.265   1.1360   22.265   1.0711   24.179   1.5829   20.648   1.4548   49.130   1.6109   45.401   1.6022 3.729073 2.272044 
1 1 1    6   28   15 o   58.445   1.0979   34.284   1.2796   33.174   1.8642   35.273   1.7596   57.545   1.6198   59.346   1.4825 -1.801411 2.195770 
1 1 1    6   28   16 o  110.469   0.9214  122.180   2.0356  121.277   2.8703  123.094   2.8873  110.058   1.3040  110.880   1.3020 -0.8216629 1.842709 
1 1 1    6   28   17 o  104.298   0.8977  108.911   1.8725  109.155   2.6630  108.673   2.6335  104.413   1.2752  104.183   1.2639 0.2300415 1.795435 
1 1 1    6   28   18 o   41.625   1.2798   17.522   1.0535   16.167   1.5752   18.619   1.4172   40.147   1.9618   43.103   1.6439 -2.956059 2.559532 
1 1 1    6   28   19 o   79.058   0.7985   62.562   1.2623   62.844   1.8076   62.295   1.7634   79.230   1.1408   78.885   1.1177 0.3451691 1.597044 
1 1 1    6   28   20 o   80.905   0.7755   65.515   1.2547   64.660   1.7589   66.402   1.7902   80.368   1.0943   81.443   1.0991 -1.074722 1.550946 
1 1 1    6   28   21 o   83.500   0.8008   69.806   1.3356   69.854   1.9388   69.762   1.8426   83.525   1.1606   83.475   1.1037 0.5001068E-01 1.601617 
1 1 1    6   28   22 o  108.850   0.8206  118.689   1.7810  118.095   2.6199  119.201   2.4285  108.590   1.2063  109.109   1.1129 -0.5194626 1.641247 
1 1 1    6   28   23 o   98.737   0.7666   97.619   1.5137   97.814   2.1258   97.419   2.1559   98.838   1.0754   98.636   1.0928 0.2017975 1.533234 
1 1 1    6   28   24 o   44.781   0.9027   20.095   0.8083   20.273   1.1346   19.911   1.1520   44.984   1.2611   44.578   1.2921 0.4060783 1.805468 
1 1 1    6   28   25 o   52.217   0.8594   27.220   0.8941   28.370   1.3340   26.281   1.2048   53.213   1.2535   51.222   1.1761 1.990433 1.718799 
1 1 1    6   28   26 f   72.797   0.7800   52.990   1.1335   54.454   1.6646   51.725   1.5477   73.730   1.1288   71.864   1.0768 1.866249 1.560097 
1 1 1    6   28   27 o   43.463   0.8960   18.936   0.7788   19.127   1.0997   18.745   1.1032   43.683   1.2587   43.243   1.2756 0.4397469 1.792085 
1 1 1    6   28   28 o   45.941   0.9341   21.128   0.8560   20.672   1.1632   21.665   1.2642   45.406   1.2809   46.476   1.3601 -1.069893 1.868293 
1 1 1    6   28   29 o   30.682   1.2394   9.4589   0.7593   9.3753   1.0425   9.5533   1.1081   30.542   1.7067   30.822   1.7976 -0.2801800 2.478737 
1 1 1    6   28   30 o   27.858   1.2955   7.9111   0.7124   8.8769   0.9760   6.8098   1.0422   29.719   1.6421   25.998   2.0044 3.721376 2.591097 
1 1 1    6   28   31 o   31.541   1.1233   10.007   0.7064   10.070   0.9632   9.9345   1.0390   31.655   1.5214   31.427   1.6530 0.2274876 2.246560 
1 1 1    6   28   32 o   42.755   0.7792   18.333   0.6662   18.736   0.9463   17.938   0.9379   43.221   1.0948   42.290   1.1090 0.9313316 1.558301 
1 1 1    6   28   33 o   63.618   0.6463   40.567   0.8224   40.663   1.1613   40.471   1.1647   63.694   0.9116   63.543   0.9165 0.1509094 1.292644 
1 1 1    6   28   34 o   21.472   1.1529   4.6446   0.4949   4.7966   0.7096   4.5005   0.6907   21.815   1.6264   21.130   1.6345 0.6849651 2.305771 
1 1 1    6   28   35 o   38.140   0.7496   14.641   0.5694   14.101   0.8357   15.108   0.7778   37.475   1.1150   38.805   1.0022 -1.330395 1.499210 
1 1 1    6   28   36 f   24.660   0.9642   6.0995   0.4734   6.3852   0.7102   5.8711   0.6350   25.171   1.4108   24.149   1.3148 1.022293 1.928448 
1 1 1    6   28   37 o   42.997   0.6346   18.571   0.5425   18.422   0.8110   18.693   0.7299   42.831   0.9467   43.163   0.8455 -0.3321419 1.269285 
1 1 1    6   28   38 o   29.688   0.7452   8.8111   0.4357   9.1627   0.6840   8.5711   0.5651   30.169   1.1336   29.206   0.9675 0.9638233 1.490328 
1 1 1    6   28   39 o   25.181   0.7390   6.3738   0.3718   6.7991   0.5356   5.9782   0.5165   25.993   1.0302   24.369   1.0597 1.623999 1.477971 
1 1 1    6   28   40 o   5.5592   1.7097  -0.0594   0.3577  -0.2701   0.5557   0.0896   0.4673   5.3416   2.4200   5.7768   2.4157 -0.4352627 3.419356 
1 1 1    6   28   41 o   13.531   1.2305   1.8848   0.3312   2.0206   0.4574   1.7350   0.4802   14.067   1.6258   12.995   1.8476 1.071396 2.461096 
1 1 1    6   28   42 o   17.664   0.8888   3.1542   0.3113   3.2446   0.4749   3.0860   0.4122   17.870   1.3288   17.457   1.1807 0.4131699 1.777593 
1 1 1    6   28   43 o   11.220   1.5896   1.2612   0.3203   1.0975   0.3792   1.6691   0.5985   10.122   1.9426   12.318   2.5166 -2.195618 3.179132 
1 1 1    6   28   44 o   13.086   0.9018   1.7462   0.2354   1.7747   0.3464   1.7217   0.3210   13.176   1.3146   12.995   1.2350 0.1815863 1.803689 
1 1 1    6   28   45 o   14.798   0.8130   2.2436   0.2389   2.5315   0.3362   1.9499   0.3395   15.782   1.0650   13.814   1.2286 1.967667 1.625978 
1 1 1    6   28   46 o   9.7535   1.0411   0.9852   0.2030   1.0031   0.2932   0.9688   0.2813   9.8340   1.4905   9.6730   1.4540 0.1610441 2.082273 
1 1 1    6   28   47 o   18.017   0.5400   3.2747   0.1943   3.4216   0.2845   3.1465   0.2659   18.391   0.7736   17.642   0.7536 0.7494888 1.079966 
1 1 1    6   28   48 o   11.409   0.7691   1.3170   0.1742   1.5319   0.2656   1.1548   0.2307   12.213   1.0874   10.604   1.0878 1.609222 1.538110 
1 1 1    6   28   49 f   10.084   0.7960   1.0511   0.1601   1.0920   0.2368   1.0166   0.2173   10.255   1.1546   9.9126   1.0959 0.3418789 1.591946 
1 1 1    6   28   50 o   9.9014   0.7513   1.0061   0.1477   1.1157   0.2261   0.9245   0.1951   10.356   1.0914   9.4463   1.0327 0.9100170 1.502514 
1 1 1    6   28   51 o   3.5934   1.0829   0.0150   0.1423  -0.1030   0.2143   0.1081   0.1904   3.2376   1.4773   3.9492   1.5839 -0.7116091 2.165881 
1 1 1    6   28   52 o   16.491   0.3821   2.7443   0.1215   2.8094   0.2013   2.7069   0.1525   16.615   0.6057   16.367   0.4658 0.2480526 0.7641182 
1 1 1    6   28   53 o   14.183   0.4511   2.0594   0.1277   2.0959   0.1766   2.0194   0.1850   14.326   0.6164   14.041   0.6588 0.2847109 0.9021549 
1 1 1    6   28   54 o   9.1954   0.5335   0.8935   0.0960   0.7534   0.1434   1.0073   0.1292   8.4884   0.8445   9.9025   0.6521 -1.414043 1.066985 
1 1 1    6   28   55 o   3.0505   0.9020   0.0384   0.0949  -0.0286   0.1411   0.0938   0.1283   2.7619   1.2368   3.3391   1.3133 -0.5772014 1.804018 
1 1 1    6   28   56 o   8.4394   0.4551   0.7408   0.0767   0.7288   0.1109   0.7517   0.1062   8.3645   0.6628   8.5142   0.6239 -0.1497145 0.9102792 
1 1 1    6   28   57 o   5.6017   0.7282   0.3524   0.0790   0.2656   0.1059   0.4614   0.1185   4.7249   1.1332   6.4785   0.9149 -1.753616 1.456406 
1 1 1    6   28   58 o   2.9509   0.8646   0.0637   0.0833   0.0601   0.1135   0.0678   0.1225   2.8965   1.1996   3.0054   1.2454 -0.1088660 1.729201 
1 1 1    6   28   59 o   3.0521   0.8664   0.0814   0.0785   0.0935   0.1293   0.0744   0.0988   3.2066   1.2974   2.8975   1.1485 0.3090711 1.732731 
1 1 1    6   28   60 o   4.6542   0.6498   0.2442   0.0592   0.2007   0.0835   0.2884   0.0840   4.1475   1.0134   5.1610   0.8138 -1.013457 1.299668 
1 1 1    6   28   61 o   7.0907   0.4108   0.5131   0.0564   0.5669   0.0941   0.4830   0.0704   7.3434   0.6405   6.8380   0.5148 0.5054417 0.8216855 
1 1 1    6   28   62 o   2.8012   0.7448   0.0735   0.0550   0.0963   0.0910   0.0604   0.0691   3.0376   1.1265   2.5648   0.9745 0.4728780 1.489511 
1 1 1    6   28   63 o   3.0418   0.7488   0.1007   0.0560   0.1157   0.0817   0.0873   0.0769   3.1970   1.0778   2.8865   1.0399 0.3104267 1.497658 
1 1 1    6   28   64 o   4.0636   0.6701   0.1918   0.0533   0.2074   0.0707   0.1714   0.0810   4.3047   0.8519   3.8224   1.0348 0.4823039 1.340292 
1 1 1    6   28   65 o   2.3343   0.6756   0.0335   0.0502   0.0431   0.0673   0.0213   0.0755   2.3829   0.9468   2.2857   0.9641 0.9717751E-01 1.351274 
1 1 1    6   28   66 o   3.1624   0.6819   0.1140   0.0472   0.1018   0.0673   0.1257   0.0662   3.0146   0.9783   3.3102   0.9501 -0.2956424 1.363701 
1 1 1    6   29    0 o   11.934   3.7549   2.0711   1.3327   2.0711   1.3327   2.0711   1.3327   11.934   5.3103   11.934   5.3103 0.000000 0.000000 
1 1 1    6   29    1 o   68.533   1.0447   47.060   1.4312   48.144   2.0065   45.937   2.0419   69.339   1.4469   67.727   1.5074 1.611923 2.089436 
1 1 1    6   29    2 o   62.350   0.9828   38.936   1.2252   39.592   1.7209   38.262   1.7447   62.884   1.3683   61.817   1.4112 1.067059 1.965633 
1 1 1    6   29    3 o   49.627   1.1747   24.681   1.1522   24.729   1.5183   24.616   1.7693   49.691   1.5278   49.563   1.7849 0.1277046 2.349462 
1 1 1    6   29    4 o   66.891   0.9473   44.793   1.2672   44.578   1.7798   45.014   1.8046   66.728   1.3336   67.053   1.3456 -0.3246231 1.894522 
1 1 1    6   29    5 o  123.817   1.0025  153.548   2.4816  155.077   3.4723  151.952   3.5479  124.450   1.3951  123.184   1.4401 1.265839 2.004991 
1 1 1    6   29    6 f  108.924   0.9240  118.781   2.0129  118.435   2.8488  119.126   2.8446  108.766   1.3096  109.083   1.3039 -0.3172531 1.847997 
1 1 1    6   29    7 o   34.042   1.5631   11.632   1.0633   11.504   1.5314   11.751   1.4775   33.858   2.2615   34.226   2.1584 -0.3679924 3.126174 
1 1 1    6   29    8 o   49.985   1.1025   24.994   1.1008   25.656   1.6062   24.407   1.5116   50.607   1.5869   49.363   1.5311 1.244011 2.205079 
1 1 1    6   29    9 o   52.131   1.1125   27.213   1.1597   27.995   1.6585   26.465   1.6222   52.864   1.5687   51.399   1.5780 1.464985 2.225049 
1 1 1    6   29   10 o   82.669   0.9514   68.440   1.5728   69.041   2.2141   67.828   2.2347   83.037   1.3332   82.302   1.3576 0.7347870 1.902775 
1 1 1    6   29   11 o  124.228   1.0059  154.574   2.4984  155.071   3.4959  154.057   3.5719  124.434   1.4047  124.022   1.4400 0.4122238 2.011710 
1 1 1    6   29   12 o   57.444   1.0684   33.068   1.2266   34.635   1.7393   31.517   1.7300   58.801   1.4790   56.088   1.5423 2.713448 2.136803 
1 1 1    6   29   13 o   91.761   0.9286   84.341   1.7034   85.074   2.3775   83.568   2.4416   92.173   1.2897   91.349   1.3364 0.8241730 1.857235 
1 1 1    6   29   14 o   14.805   2.9520   2.2848   0.9172   2.6080   1.2873   1.9514   1.3073   15.743   4.0624   13.867   4.2843 1.876332 5.904091 
1 1 1    6   29   15 f   47.772   0.9827   22.854   0.9384   22.660   1.3049   23.062   1.3506   47.563   1.3718   47.981   1.4074 -0.4184113 1.965337 
1 1 1    6   29   16 o   15.828   2.4834   2.6140   0.7894   3.4112   1.1139   1.8097   1.1188   18.391   3.0284   13.266   3.9366 5.125222 4.966708 
1 1 1    6   29   17 o   60.017   0.8446   36.070   1.0138   35.925   1.4289   36.217   1.4386   59.896   1.1928   60.139   1.1961 -0.2427902 1.689202 
1 1 1    6   29   18 o   33.181   1.2396   11.049   0.8223   11.289   1.1557   10.804   1.1703   33.547   1.7225   32.815   1.7832 0.7321587 2.479290 
1 1 1    6   29   19 o   70.483   0.7876   49.677   1.1093   48.089   1.5311   51.431   1.6094   69.300   1.1047   71.666   1.1229 -2.366402 1.575207 
1 1 1    6   29   20 o   47.534   0.9727   22.766   0.9172   21.547   1.3664   23.766   1.2373   46.362   1.4737   48.706   1.2702 -2.344074 1.945498 
1 1 1    6   29   21 o   54.126   0.8480   29.383   0.9166   30.201   1.2732   28.505   1.3205   54.911   1.1594   53.341   1.2378 1.570087 1.695959 
1 1 1    6   29   22 o   24.811   1.4558   6.2269   0.7179   5.6337   1.0387   6.7694   0.9933   23.663   2.1948   25.958   1.9133 -2.294746 2.911630 
1 1 1    6   29   23 o   41.904   0.9157   17.614   0.7664   18.683   1.0849   16.549   1.0828   43.177   1.2564   40.630   1.3325 2.546638 1.831415 
1 1 1    6   29   24 f   85.609   0.7040   73.385   1.2049   73.878   1.7320   72.924   1.6772   85.886   1.0083   85.333   0.9828 0.5529099 1.408034 
1 1 1    6   29   25 o   70.869   0.6955   50.303   0.9856   50.336   1.4094   50.271   1.3788   70.890   0.9941   70.847   0.9731 0.4289246E-01 1.391070 
1 1 1    6   29   26 o  101.953   0.7143  104.128   1.4565  104.090   2.0603  104.166   2.0593  101.934   1.0106  101.972   1.0097 -0.3772736E-01 1.428597 
1 1 1    6   29   27 o   52.676   0.7252   27.790   0.7634   28.076   1.1045   27.529   1.0562   52.933   1.0433   52.419   1.0075 0.5143242 1.450378 
1 1 1    6   29   28 o   96.325   0.6889   92.906   1.3261   94.414   1.9214   91.535   1.8325   97.068   0.9897   95.583   0.9586 1.485428 1.377851 
1 1 1    6   29   29 f   33.908   0.8751   11.515   0.5927   12.338   0.8587   10.767   0.8191   35.064   1.2244   32.752   1.2505 2.311478 1.750128 
1 1 1    6   29   30 o   24.754   1.0845   6.1622   0.5353   6.8342   0.7694   5.5317   0.7452   26.067   1.4758   23.441   1.5895 2.626127 2.168969 
1 1 1    6   29   31 o   34.139   0.8046   11.692   0.5492   11.975   0.7877   11.425   0.7661   34.540   1.1402   33.737   1.1354 0.8026199 1.609113 
1 1 1    6   29   32 o   55.203   0.6824   30.565   0.7533   30.835   1.0616   30.291   1.0692   55.450   0.9573   54.957   0.9728 0.4931679 1.364790 
1 1 1    6   29   33 f   56.172   0.6486   31.643   0.7283   31.560   1.0134   31.731   1.0475   56.099   0.9033   56.245   0.9312 -0.1468010 1.297297 
1 1 1    6   29   34 o   18.331   1.3589   3.4398   0.4939   3.8161   0.6839   3.0296   0.7141   19.410   1.7617   17.252   2.0695 2.157454 2.717779 
1 1 1    6   29   35 o   30.892   0.7937   9.5526   0.4837   9.3181   0.6304   9.8883   0.7543   30.447   1.0352   31.337   1.2035 -0.8894634 1.587482 
1 1 1    6   29   36 o   11.485   1.6517   1.3985   0.3724   1.7720   0.5284   1.0300   0.5249   13.171   2.0058   9.7988   2.6248 3.372706 3.303420 
1 1 1    6   29   37 o   10.463   1.6879   1.1747   0.3480   1.4476   0.4998   0.9180   0.4848   11.678   2.2202   9.2485   2.5431 2.429549 3.375889 
1 1 1    6   29   38 o   21.757   0.7984   4.8029   0.3454   4.4288   0.5026   5.1377   0.4755   20.937   1.2003   22.577   1.0531 -1.640043 1.596731 
1 1 1    6   29   39 o   27.933   0.6322   7.9043   0.3484   7.5131   0.5312   8.1997   0.4615   27.306   0.9726   28.560   0.8080 -1.254061 1.264433 
1 1 1    6   29   40 o   13.906   1.1864   1.9383   0.3197   2.1623   0.5329   1.8123   0.3995   14.484   1.8394   13.327   1.4990 1.156977 2.372840 
1 1 1    6   29   41 o   7.1494   1.6742   0.5255   0.2786   0.5056   0.4060   0.5433   0.3831   7.0810   2.4023   7.2179   2.3324 -0.1368713 3.348303 
1 1 1    6   29   42 o   19.870   0.7813   4.0342   0.3042   4.1428   0.3959   3.8774   0.4754   20.232   0.9783   19.508   1.2185 0.7231789 1.562667 
1 1 1    6   29   43 o   8.0737   1.3699   0.7045   0.2395   0.3241   0.3405   1.0767   0.3368   5.9671   2.1842   10.180   1.6541 -4.213283 2.739871 
1 1 1    6   29   44 o   21.843   0.5421   4.8344   0.2357   5.0378   0.3223   4.6006   0.3456   22.351   0.7210   21.335   0.8099 1.015200 1.084289 
1 1 1    6   29   45 o   11.209   0.9122   1.2959   0.2045   1.2864   0.2895   1.3054   0.2889   11.167   1.2963   11.252   1.2837 -0.8540821E-01 1.824352 
1 1 1    6   29   46 o   13.648   0.7198   1.8883   0.1943   2.3144   0.2883   1.5335   0.2631   15.065   0.9568   12.231   1.0755 2.833368 1.439543 
1 1 1    6   29   47 o   15.666   0.6095   2.5034   0.1909   2.6070   0.2718   2.4025   0.2682   15.991   0.8498   15.342   0.8740 0.6484709 1.218997 
1 1 1    6   29   48 o   13.917   0.6059   1.9850   0.1663   1.9681   0.2569   1.9972   0.2181   13.838   0.9282   13.996   0.7791 -0.1580925 1.211847 
1 1 1    6   29   49 o   5.1672   1.2268   0.2673   0.1522   0.4184   0.2373   0.1618   0.1984   6.0248   1.8183   4.3097   1.6475 1.715047 2.453653 
1 1 1    6   29   50 o   18.470   0.3657   3.4657   0.1344   3.2832   0.1966   3.6258   0.1842   17.999   0.5462   18.941   0.4862 -0.9419785 0.7313079 
1 1 1    6   29   51 o   15.701   0.3748   2.5232   0.1164   2.3182   0.1733   2.6918   0.1572   15.095   0.5741   16.307   0.4820 -1.212198 0.7496246 
1 1 1    6   29   52 o   6.4530   0.8414   0.4628   0.1052   0.4026   0.1531   0.5167   0.1449   5.9416   1.3228   6.9643   1.0402 -1.022725 1.682836 
1 1 1    6   29   53 o   2.9061   0.8997  -0.0030   0.1001   0.0197   0.1437  -0.0244   0.1394   3.0328   1.3063   2.7794   1.2374 0.2533159 1.799326 
1 1 1    6   29   54 o   2.9381   0.8742   0.0317   0.0890   0.0837   0.1284  -0.0163   0.1234   3.2476   1.3016   2.6286   1.1675 0.6190560 1.748498 
1 1 1    6   29   55 f   3.5150   0.9024   0.1338   0.0820   0.1610   0.1215   0.1110   0.1111   3.7346   1.3109   3.2953   1.2405 0.4393449 1.804768 
1 1 1    6   29   56 o   4.1491   0.8170   0.2104   0.0734   0.1407   0.1066   0.2734   0.1013   3.4816   1.2271   4.8167   1.0789 -1.335064 1.634011 
1 1 1    6   29   57 o   2.3267   0.7303  -0.0115   0.0689  -0.0458   0.1007   0.0187   0.0946   2.1851   1.0034   2.4683   1.0614 -0.2832601 1.460628 
1 1 1    6   29   58 o   7.1460   0.4038   0.5304   0.0576   0.5163   0.0787   0.5468   0.0846   7.0496   0.5579   7.2424   0.5840 -0.1928010 0.8076602 
1 1 1    6   29   59 o   3.6997   0.7675   0.1565   0.0607   0.1208   0.0797   0.2055   0.0935   3.2494   1.0646   4.1501   1.1059 -0.9006965 1.535095 
1 1 1    6   29   60 o   2.9911   0.7310   0.0903   0.0561   0.1457   0.0816   0.0405   0.0774   3.5262   1.0667   2.4560   0.9998 1.070177 1.462013 
1 1 1    6   29   61 o   2.5366   0.6987   0.0440   0.0539  -0.0034   0.0747   0.0953   0.0778   2.1021   0.9237   2.9710   1.0485 -0.8689711 1.397312 
1 1 1    6   29   62 o   3.0352   0.7251   0.0993   0.0517   0.1237   0.0810   0.0825   0.0672   3.2821   1.0730   2.7884   0.9755 0.4937320 1.450155 
1 1 1    6   29   63 o   2.8699   0.6719   0.0908   0.0469   0.0516   0.0725   0.1190   0.0615   2.5079   0.9868   3.2319   0.9120 -0.7240171 1.343718 
1 1 1    6   29   64 o   2.8498   0.7048   0.0823   0.0517   0.0421   0.0727   0.1233   0.0735   2.4260   0.9765   3.2737   1.0166 -0.8477633 1.409569 
1 1 1    6   29   65 o   3.5491   0.6422   0.1437   0.0459   0.1334   0.0639   0.1546   0.0659   3.4157   0.9160   3.6825   0.9005 -0.2667248 1.284484 
1 1 1    6   30    0 o   25.736   1.7631   6.8245   1.2612   6.8245   1.2612   6.8245   1.2612   25.736   2.4934   25.736   2.4934 0.000000 0.000000 
1 1 1    6   30    1 o   32.227   1.4929   10.417   0.9619   10.715   1.3822   10.137   1.3395   32.673   2.1152   31.781   2.1074 0.8925934 2.985846 
1 1 1    6   30    2 o   80.532   1.0961   65.086   1.6445   65.270   1.9932   64.695   2.9105   80.739   1.2344   80.325   1.8117 0.4143448 2.192243 
1 1 1    6   30    3 o  129.483   1.0091  167.893   2.6129  164.269   3.6621  171.652   3.7293  128.059   1.4299  130.906   1.4244 -2.847137 2.018276 
1 1 1    6   30    4 o   73.316   0.9449   53.809   1.3843   53.315   1.9131   54.352   2.0055   72.965   1.3110   73.667   1.3612 -0.7021942 1.889823 
1 1 1    6   30    5 o   14.520   2.8509   2.2097   0.8677   1.7656   1.2592   2.6113   1.1974   13.291   4.2220   15.750   3.8323 -2.458897 5.701893 
1 1 1    6   30    6 f  125.271   0.9420  156.914   2.3562  161.358   3.4508  153.032   3.2251  126.926   1.3594  123.616   1.3045 3.310287 1.884015 
1 1 1    6   30    7 o   32.265   1.4970   10.428   0.9646   10.884   1.4108   10.027   1.3219   32.924   2.1425   31.605   2.0913 1.319019 2.993953 
1 1 1    6   30    8 o   52.852   1.0375   28.008   1.0956   26.609   1.5511   29.400   1.5476   51.531   1.5050   54.172   1.4284 -2.640560 2.074943 
1 1 1    6   30    9 o   42.251   1.1685   17.858   0.9858   18.533   1.4449   17.271   1.3484   42.993   1.6804   41.508   1.6242 1.485146 2.337023 
1 1 1    6   30   10 o   32.875   1.4118   10.717   0.9219   12.009   1.4081   9.7482   1.2197   34.586   2.0357   31.165   1.9568 3.420475 2.823668 
1 1 1    6   30   11 o   58.461   0.8599   34.182   1.0047   35.352   1.4564   33.121   1.3877   59.413   1.2257   57.510   1.2065 1.903526 1.719838 
1 1 1    6   30   12 o   19.040   1.9802   3.6713   0.7497   3.2483   1.0670   4.0837   1.0536   17.942   2.9736   20.138   2.6159 -2.195889 3.960446 
1 1 1    6   30   13 o   9.8640   2.5571   0.5564   0.7266  -0.3062   1.0173   1.4549   1.0382   7.6651   3.3849   12.063   3.8338 -4.397792 5.114287 
1 1 1    6   30   14 o   22.997   1.6275   5.3156   0.7411   6.3701   1.0757   4.3627   1.0226   25.176   2.1363   20.818   2.4559 4.357822 3.255051 
1 1 1    6   30   15 o   77.235   0.7438   59.676   1.1481   61.110   1.6606   58.362   1.5892   78.123   1.0628   76.348   1.0407 1.774673 1.487519 
1 1 1    6   30   16 o   26.782   1.3663   7.2032   0.7318   7.3003   1.0429   7.1090   1.0272   26.960   1.9341   26.605   1.9305 0.3554230 2.732678 
1 1 1    6   30   17 o   43.898   0.9266   19.290   0.8130   19.918   1.1757   18.714   1.1256   44.582   1.3185   43.215   1.3023 1.367336 1.853234 
1 1 1    6   30   18 o   87.800   0.7274   77.166   1.2767   77.994   1.8391   76.397   1.7736   88.252   1.0420   87.347   1.0152 0.9051437 1.454801 
1 1 1    6   30   19 o   29.630   1.1808   8.8145   0.6991   8.7850   1.0089   8.8418   0.9698   29.580   1.7053   29.680   1.6337 -0.1003895 2.361562 
1 1 1    6   30   20 o   17.700   1.8251   3.1638   0.6459   3.1829   0.9245   3.1456   0.9029   17.750   2.6041   17.649   2.5579 0.1011772 3.650197 
1 1 1    6   30   21 o   12.451   2.4237   1.6277   0.6230   1.5426   0.8716   1.7166   0.8908   12.141   3.4351   12.762   3.4200 -0.6204615 4.847351 
1 1 1    6   30   22 o   29.644   1.0977   8.8061   0.6496   9.0991   0.9539   8.5526   0.8871   30.101   1.5844   29.188   1.5197 0.9130611 2.195436 
1 1 1    6   30   23 o   59.693   0.6873   35.692   0.8205   35.258   1.1586   36.129   1.1621   59.328   0.9765   60.058   0.9675 -0.7298775 1.374597 
1 1 1    6   30   24 o   43.814   0.7744   19.247   0.6781   18.441   0.9580   20.057   0.9601   42.892   1.1167   44.736   1.0731 -1.844349 1.548755 
1 1 1    6   30   25 o   64.330   0.6399   41.453   0.8233   41.749   1.1706   41.163   1.1580   64.557   0.9067   64.103   0.9032 0.4539642 1.279793 
1 1 1    6   30   26 o   71.347   0.6303   50.952   0.8989   52.745   1.2948   49.284   1.2490   72.557   0.8923   70.136   0.8904 2.420906 1.260533 
1 1 1    6   30   27 o   13.287   2.0096   1.8701   0.5184   1.8451   0.7266   1.8959   0.7397   13.197   2.8346   13.378   2.8494 -0.1815233 4.019261 
1 1 1    6   30   28 o   58.462   0.6108   34.237   0.7140   35.367   1.0207   33.154   0.9991   59.407   0.8591   57.517   0.8685 1.889896 1.221609 
1 1 1    6   30   29 o   47.376   0.6391   22.493   0.6054   21.967   0.8472   23.042   0.8655   46.811   0.9049   47.942   0.9027 -1.131672 1.278177 
1 1 1    6   30   30 o   19.440   1.1802   3.8131   0.4585   3.5989   0.6419   4.0362   0.6550   18.880   1.6999   20.001   1.6375 -1.121073 2.360346 
1 1 1    6   30   31 o   20.741   1.0526   4.3299   0.4360   4.6519   0.6314   4.0364   0.6028   21.478   1.4700   20.003   1.5069 1.475723 2.105132 
1 1 1    6   30   32 o   24.024   0.8979   5.8224   0.4307   5.5566   0.6162   6.0764   0.6023   23.481   1.3122   24.567   1.2258 -1.085922 1.795736 
1 1 1    6   30   33 o   29.493   0.7208   8.7514   0.4244   8.6047   0.6160   8.8840   0.5856   29.252   1.0529   29.733   0.9847 -0.4811783 1.441604 
1 1 1    6   30   34 o   30.776   0.6687   9.5224   0.4113   9.0864   0.5804   9.9624   0.5830   30.065   0.9652   31.488   0.9258 -1.422430 1.337422 
1 1 1    6   30   35 o   5.7403   1.7414   0.0020   0.3569   0.0127   0.5327  -0.0067   0.4808   5.9082   2.5290   5.5723   2.3945 0.3359036 3.482752 
1 1 1    6   30   36 o   23.174   0.8540   5.4379   0.3946   5.5727   0.5418   5.2856   0.5759   23.491   1.1532   22.856   1.2599 0.6346703 1.707943 
1 1 1    6   30   37 o   10.994   1.6368   1.2955   0.3486   1.1206   0.4746   1.5003   0.5135   10.160   2.3759   11.828   2.2519 -1.668675 3.273523 
1 1 1    6   30   38 o   34.870   0.5871   12.223   0.4084   12.057   0.5559   12.419   0.6020   34.619   0.8028   35.121   0.8570 -0.5020790 1.174268 
1 1 1    6   30   39 o   10.928   1.2225   1.2310   0.2669   1.3082   0.3850   1.1596   0.3704   11.261   1.7096   10.594   1.7480 0.6662436 2.445024 
1 1 1    6   30   40 o   21.462   0.6291   4.6774   0.2683   4.1134   0.3823   5.2247   0.3766   20.166   0.9479   22.758   0.8274 -2.592239 1.258223 
1 1 1    6   30   41 o   15.381   0.8103   2.4148   0.2486   2.2217   0.3526   2.6054   0.3505   14.756   1.1948   16.005   1.0949 -1.249085 1.620574 
1 1 1    6   30   42 o   9.0644   1.2202   0.8786   0.2163   0.8095   0.3112   0.9430   0.3007   8.6081   1.8605   9.5206   1.5794 -0.9125023 2.440464 
1 1 1    6   30   43 o   13.055   0.8031   1.7370   0.2092   1.9089   0.3076   1.5892   0.2853   13.656   1.1263   12.455   1.1452 1.200868 1.606273 
1 1 1    6   30   44 o   12.616   0.8127   1.6449   0.2022   1.5795   0.3093   1.6938   0.2671   12.364   1.2509   12.868   1.0379 -0.5040426 1.625465 
1 1 1    6   30   45 o   12.401   0.8130   1.6168   0.1960   1.4624   0.3067   1.7234   0.2548   11.837   1.2955   12.965   0.9827 -1.128942 1.626052 
1 1 1    6   30   46 o   10.120   0.8924   1.0719   0.1788   1.0987   0.2742   1.0522   0.2358   10.197   1.3445   10.043   1.1740 0.1538181 1.784898 
1 1 1    6   30   47 f   4.3858   1.1613   0.1258   0.1581  -0.1263   0.2386   0.3232   0.2111   3.3808   1.5492   5.3908   1.7303 -2.010018 2.322505 
1 1 1    6   30   48 o   4.7734   1.1737   0.2239   0.1428   0.1104   0.1941   0.3580   0.2110   3.9704   1.5964   5.5764   1.7210 -1.606012 2.347380 
1 1 1    6   30   49 o   6.0335   1.0841   0.4209   0.1317   0.3660   0.1842   0.4783   0.1884   5.6104   1.5766   6.4567   1.4885 -0.8463321 2.168282 
1 1 1    6   30   50 o   3.9014   1.0352   0.1047   0.1209  -0.0433   0.1674   0.2664   0.1749   2.9863   1.3419   4.8164   1.5767 -1.830183 2.070426 
1 1 1    6   30   51 o   8.2327   0.6512   0.7157   0.1071   0.7635   0.1520   0.6687   0.1508   8.5187   0.8924   7.9468   0.9485 0.5718894 1.302327 
1 1 1    6   30   52 o   5.5519   0.8783   0.3571   0.0953   0.3101   0.1359   0.4027   0.1338   5.1393   1.3163   5.9645   1.1632 -0.8252072 1.756598 
1 1 1    6   30   53 o   9.8781   0.4285   1.0110   0.0846   0.9894   0.1216   1.0312   0.1177   9.7665   0.6223   9.9897   0.5891 -0.2231913 0.8569052 
1 1 1    6   30   54 o   2.8450   0.8462   0.0476   0.0819   0.0437   0.1162   0.0514   0.1154   2.8245   1.1939   2.8655   1.1994 -0.4102111E-01 1.692305 
1 1 1    6   30   55 o   2.8532   0.8268   0.0566   0.0756   0.0941   0.1121   0.0252   0.1025   3.1224   1.2276   2.5840   1.1077 0.5384636 1.653502 
1 1 1    6   30   56 o   3.8270   0.8015   0.1756   0.0660   0.1563   0.0948   0.1937   0.0919   3.6257   1.1593   4.0283   1.1069 -0.4025693 1.602907 
1 1 1    6   30   57 o   4.0999   0.7754   0.2014   0.0647   0.2120   0.0856   0.1872   0.0989   4.2634   1.0166   3.9364   1.1710 0.3270745 1.550722 
1 1 1    6   30   58 o   3.0416   0.7364   0.0978   0.0568   0.1452   0.0797   0.0488   0.0811   3.5238   1.0520   2.5594   1.0307 0.9643714 1.472739 
1 1 1    6   30   59 o   5.0872   0.4560   0.2659   0.0456   0.2082   0.0601   0.3444   0.0701   4.4376   0.6773   5.7368   0.6107 -1.299158 0.9119897 
1 1 1    6   30   60 o   3.6665   0.6673   0.1547   0.0492   0.1548   0.0713   0.1545   0.0680   3.6614   0.9613   3.6716   0.9259 -0.1014304E-01 1.334680 
1 1 1    6   30   61 o   2.7529   0.7176   0.0669   0.0547   0.1186   0.0799   0.0212   0.0751   3.2253   1.0654   2.2805   0.9617 0.9448171 1.435286 
1 1 1    6   30   62 o   1.9788   0.5986  -0.0026   0.0440  -0.0415   0.0620   0.0370   0.0625   1.6813   0.7781   2.2762   0.9099 -0.5948733 1.197215 
1 1 1    6   30   63 o   1.9694   0.5998  -0.0059   0.0436   0.0345   0.0671  -0.0353   0.0573   2.2999   0.9327   1.6390   0.7544 0.6608750 1.199640 
1 1 1    6   31    0 o   38.242   1.7969   14.867   1.9261   14.867   1.9261   14.867   1.9261   38.242   2.5412   38.242   2.5412 0.000000 0.000000 
1 1 1    6   31    1 o   93.562   0.9782   87.956   1.8144   89.620   2.4242   85.837   2.7358   94.585   1.2815   92.540   1.4782 2.044792 1.956334 
1 1 1    6   31    2 o   63.206   0.9098   40.034   1.1498   41.004   1.6206   39.050   1.6315   63.979   1.2665   62.433   1.3066 1.546898 1.819693 
1 1 1    6   31    3 o   26.908   1.6785   7.2856   0.9031   7.3796   1.2703   7.1896   1.2842   27.085   2.3450   26.730   2.4022 0.3548374 3.357007 
1 1 1    6   31    4 o   70.319   0.8783   49.550   1.2346   50.378   1.7295   48.690   1.7630   70.920   1.2194   69.718   1.2644 1.202019 1.756571 
1 1 1    6   31    5 o  122.814   0.8546  151.120   2.0980  149.602   3.0087  152.558   2.9271  122.210   1.2309  123.418   1.1858 -1.208862 1.709217 
1 1 1    6   31    6 o   22.927   1.6602   5.2888   0.7599   5.7198   1.0859   4.8750   1.0638   23.847   2.2768   22.008   2.4170 1.839354 3.320460 
1 1 1    6   31    7 o   96.958   0.7362   94.124   1.4276   94.261   2.0217   93.988   2.0161   97.029   1.0418   96.888   1.0404 0.1403198 1.472360 
1 1 1    6   31    8 o   53.834   0.8542   29.043   0.9190   29.456   1.2813   28.606   1.3189   54.230   1.1814   53.438   1.2341 0.7920074 1.708379 
1 1 1    6   31    9 o   59.399   0.7912   35.335   0.9399   35.345   1.3239   35.325   1.3347   59.408   1.1142   59.391   1.1237 0.1773071E-01 1.582457 
1 1 1    6   31   10 o   31.772   1.1927   10.123   0.7566   10.954   1.0850   9.3357   1.0557   33.044   1.6417   30.500   1.7307 2.544018 2.385473 
1 1 1    6   31   11 o   77.572   0.7245   60.256   1.1240   59.623   1.5922   60.884   1.5869   77.165   1.0317   77.978   1.0175 -0.8129883 1.449074 
1 1 1    6   31   12 o   12.192   2.5833   1.5274   0.6854   1.7779   0.9548   1.2612   0.9845   13.020   3.5640   11.365   3.7406 1.654811 5.166646 
1 1 1    6   31   13 o   40.693   0.9239   16.597   0.7519   16.641   1.0640   16.553   1.0628   40.747   1.3057   40.639   1.3075 0.1074944 1.847833 
1 1 1    6   31   14 o   75.832   0.7034   57.584   1.0669   58.073   1.5115   57.099   1.5061   76.152   0.9924   75.511   0.9973 0.6416245 1.406899 
1 1 1    6   31   15 o   98.423   0.7051   96.995   1.3877   98.107   1.9846   95.931   1.9412   98.975   1.0026   97.872   0.9917 1.102303 1.410182 
1 1 1    6   31   16 o   46.320   0.9845   21.515   0.9118   21.275   1.2728   21.768   1.3068   46.056   1.3818   46.584   1.4026 -0.5280571 1.968933 
1 1 1    6   31   17 o  140.076   0.8486  196.842   2.3697  194.587   3.4836  198.784   3.2328  139.314   1.2503  140.837   1.1477 -1.522858 1.697178 
1 1 1    6   31   18 f   72.906   0.7342   53.253   1.0704   53.332   1.5005   53.172   1.5273   72.963   1.0283   72.850   1.0482 0.1123581 1.468374 
1 1 1    6   31   19 o   50.027   0.7371   25.076   0.7375   25.031   1.0437   25.121   1.0424   49.982   1.0440   50.072   1.0409 -0.8988190E-01 1.474296 
1 1 1    6   31   20 o   32.955   0.9614   10.897   0.6327   10.080   0.8853   11.749   0.9044   31.690   1.3969   34.220   1.3215 -2.529480 1.922899 
1 1 1    6   31   21 o   59.909   0.6644   35.955   0.7961   36.358   1.1300   35.559   1.1217   60.243   0.9379   59.576   0.9414 0.6662178 1.328861 
1 1 1    6   31   22 o   55.751   0.6820   31.127   0.7591   31.504   1.1087   30.793   1.0416   56.066   0.9888   55.436   0.9395 0.6300468 1.363922 
1 1 1    6   31   23 o   29.314   0.9699   8.6346   0.5685   8.4037   0.8024   8.8673   0.8056   28.919   1.3873   29.709   1.3557 -0.7902260 1.939768 
1 1 1    6   31   24 o   35.868   0.8026   12.913   0.5756   13.291   0.8147   12.536   0.8132   36.395   1.1193   35.342   1.1505 1.052834 1.605150 
1 1 1    6   31   25 o   10.066   2.1938   1.0435   0.4885   1.1853   0.6803   0.8925   0.7019   10.612   3.0454   9.5193   3.1584 1.092324 4.387529 
1 1 1    6   31   26 o   43.709   0.6630   19.127   0.5789   20.444   0.8354   17.910   0.8030   45.155   0.9250   42.262   0.9501 2.893650 1.326026 
1 1 1    6   31   27 o   43.580   0.6375   19.038   0.5556   19.397   0.7947   18.694   0.7770   43.981   0.9034   43.178   0.8997 0.8033028 1.275029 
1 1 1    6   31   28 o   34.369   0.7151   11.844   0.4912   12.296   0.7101   11.429   0.6801   34.996   1.0146   33.741   1.0079 1.255047 1.430108 
1 1 1    6   31   29 o   9.1981   2.0198   0.8694   0.4152   1.0552   0.5916   0.6890   0.5829   9.9590   2.8342   8.4371   2.8784 1.521876 4.039504 
1 1 1    6   31   30 o   18.428   1.1001   3.4230   0.4046   3.6978   0.5939   3.1849   0.5528   19.116   1.5535   17.740   1.5580 1.375866 2.200188 
1 1 1    6   31   31 o   15.755   1.1908   2.5141   0.3746   2.7153   0.5439   2.3325   0.5168   16.357   1.6625   15.154   1.7053 1.202676 2.381569 
1 1 1    6   31   32 o   13.169   1.3359   1.7693   0.3502   2.0119   0.5067   1.5473   0.4846   14.045   1.8038   12.294   1.9711 1.751162 2.671850 
1 1 1    6   31   33 o   5.3466   1.6450  -0.0586   0.3303  -0.1306   0.4721   0.0106   0.4624   5.1827   2.2951   5.5105   2.3574 -0.3277826 3.290062 
1 1 1    6   31   34 o   11.080   1.4596   1.2830   0.3162   1.4655   0.4632   1.1236   0.4328   11.931   1.9412   10.228   2.1803 1.703099 2.919229 
1 1 1    6   31   35 o   28.421   0.5973   8.1283   0.3394   8.0698   0.4845   8.1847   0.4758   28.318   0.8554   28.523   0.8340 -0.2053738 1.194672 
1 1 1    6   31   36 o   22.124   0.6749   4.9355   0.2983   4.9866   0.4332   4.8895   0.4113   22.228   0.9745   22.019   0.9341 0.2091942 1.349862 
1 1 1    6   31   37 o   17.066   0.7855   2.9578   0.2677   2.8329   0.3836   3.0765   0.3738   16.706   1.1479   17.426   1.0726 -0.7198296 1.571081 
1 1 1    6   31   38 o   22.871   0.6184   5.2818   0.2820   5.3076   0.4158   5.2598   0.3838   22.914   0.9073   22.828   0.8406 0.8615112E-01 1.236885 
1 1 1    6   31   39 o   10.242   1.4368   1.1346   0.2883   1.3702   0.4127   0.9101   0.4029   11.438   1.8041   9.0464   2.2367 2.392032 2.873560 
1 1 1    6   31   40 o   14.755   0.9498   2.2394   0.2796   2.4663   0.4025   2.0280   0.3886   15.490   1.2992   14.020   1.3859 1.469951 1.899668 
1 1 1    6   31   41 o   16.221   0.8843   2.6966   0.2862   2.9347   0.4210   2.4920   0.3903   16.886   1.2467   15.557   1.2543 1.328318 1.768525 
1 1 1    6   31   42 o   5.7028   1.4479   0.3041   0.2136   0.4328   0.3128   0.1917   0.2925   6.3494   2.1085   5.0561   1.9847 1.293214 2.895710 
1 1 1    6   31   43 o   5.1455   1.3628   0.2233   0.1925   0.3475   0.2872   0.1219   0.2594   5.7718   2.0164   4.5192   1.8338 1.252547 2.725601 
1 1 1    6   31   44 o   9.5532   0.8830   0.9569   0.1685   0.9572   0.2440   0.9566   0.2330   9.5439   1.2784   9.5624   1.2185 -0.1843643E-01 1.766060 
1 1 1    6   31   45 o   4.1861   1.1859   0.1220   0.1507   0.1190   0.2165   0.1248   0.2099   4.1905   1.6856   4.1818   1.6687 0.8621693E-02 2.371834 
1 1 1    6   31   46 o   7.5355   0.9225   0.6161   0.1358   0.6126   0.1974   0.6192   0.1872   7.4405   1.3782   7.6305   1.2267 -0.1900868 1.845002 
1 1 1    6   31   47 o   7.6422   0.8578   0.6367   0.1271   0.5878   0.1860   0.6795   0.1740   7.2698   1.3285   8.0147   1.0855 -0.7448697 1.715608 
1 1 1    6   31   48 o   6.6694   0.8966   0.5107   0.1143   0.3672   0.1697   0.6301   0.1547   5.6160   1.4873   7.7228   1.0018 -2.106857 1.793226 
1 1 1    6   31   49 o   14.865   0.3714   2.2588   0.1089   2.1792   0.1667   2.3180   0.1438   14.612   0.5704   15.117   0.4758 -0.5048838 0.7427456 
1 1 1    6   31   50 o   5.3328   0.9595   0.3398   0.1050   0.2474   0.1535   0.4208   0.1439   4.5865   1.4761   6.0792   1.2263 -1.492724 1.919014 
1 1 1    6   31   51 o   3.6016   0.9777   0.1288   0.0990   0.1128   0.1405   0.1446   0.1395   3.4933   1.3742   3.7100   1.3912 -0.2167051 1.955477 
1 1 1    6   31   52 o   2.9709   0.8630   0.0422   0.0891   0.1310   0.1212  -0.0623   0.1315   3.4799   1.2985   2.4620   1.1371 1.017810 1.725980 
1 1 1    6   31   53 o   6.0543   0.6617   0.4069   0.0799   0.4125   0.1102   0.4006   0.1161   6.1205   0.9004   5.9881   0.9697 0.1324053 1.323303 
1 1 1    6   31   54 o   2.6295   0.8033   0.0216   0.0774   0.0369   0.1098   0.0066   0.1092   2.7197   1.1557   2.5393   1.1160 0.1803715 1.606608 
1 1 1    6   31   55 o   3.1929   0.8051   0.1118   0.0662   0.0772   0.0972   0.1417   0.0904   2.9081   1.1434   3.4777   1.1338 -0.5695689 1.610208 
1 1 1    6   31   56 o   4.7625   0.6086   0.2522   0.0561   0.2035   0.0786   0.3027   0.0801   4.2085   0.9558   5.3165   0.7536 -1.108093 1.217149 
1 1 1    6   31   57 o   2.5561   0.7242   0.0417   0.0578   0.0037   0.0787   0.0861   0.0850   2.1974   0.9569   2.9148   1.0873 -0.7174051 1.448394 
1 1 1    6   31   58 o   4.5938   0.5537   0.2301   0.0496   0.2541   0.0705   0.2067   0.0697   4.8843   0.7222   4.3034   0.8396 0.5808921 1.107414 
1 1 1    6   31   59 o   4.8887   0.4493   0.2489   0.0437   0.2294   0.0584   0.2737   0.0659   4.6771   0.6242   5.1002   0.6465 -0.4230938 0.8986907 
1 1 1    6   31   60 o   3.1213   0.6749   0.1107   0.0460   0.1122   0.0647   0.1092   0.0655   3.1405   0.9500   3.1021   0.9587 0.3835368E-01 1.349738 
1 1 1    6   31   61 o   3.2958   0.6592   0.1209   0.0451   0.1500   0.0701   0.1003   0.0590   3.6064   0.9565   2.9853   0.9074 0.6210158 1.318426 
1 1 1    6   31   62 o   2.3204   0.6120   0.0417   0.0422  -0.0150   0.0651   0.0829   0.0554   1.8915   0.8436   2.7493   0.8869 -0.8578572 1.224050 
1 1 1    6   32    0 o   46.849   1.1627   22.070   1.5365   22.070   1.5365   22.070   1.5365   46.849   1.6443   46.849   1.6443 0.000000 0.000000 
1 1 1    6   32    1 o   34.756   1.4692   12.148   1.0206   12.052   1.4156   12.252   1.4728   34.617   2.0447   34.896   2.1103 -0.2798233 2.938381 
1 1 1    6   32    2 o   43.586   1.0628   19.052   0.9251   18.976   1.2726   19.138   1.3471   43.497   1.4628   43.675   1.5421 -0.1782112 2.125561 
1 1 1    6   32    3 o   66.139   0.8574   43.842   1.1255   43.910   1.5026   43.756   1.6988   66.205   1.1348   66.072   1.2856 0.1329193 1.714799 
1 1 1    6   32    4 o   50.594   0.9088   25.655   0.9195   25.546   1.2866   25.769   1.3145   50.485   1.2743   50.703   1.2963 -0.2173767 1.817698 
1 1 1    6   32    5 o   79.469   0.7786   63.246   1.2373   64.595   1.7661   61.946   1.7339   80.301   1.0997   78.637   1.1025 1.663895 1.557163 
1 1 1    6   32    6 o   57.707   0.8285   33.327   0.9547   32.677   1.3093   34.066   1.3952   57.109   1.1463   58.305   1.1965 -1.195881 1.656968 
1 1 1    6   32    7 o   35.476   1.0580   12.617   0.7503   12.271   1.0418   12.991   1.0817   34.971   1.4895   35.982   1.5031 -1.011269 2.116066 
1 1 1    6   32    8 o   36.729   1.0346   13.534   0.7598   13.496   1.0610   13.575   1.0885   36.677   1.4464   36.782   1.4796 -0.1048126 2.069139 
1 1 1    6   32    9 o   60.765   0.7466   36.990   0.9072   37.007   1.2724   36.972   1.2940   60.780   1.0467   60.750   1.0650 0.3052139E-01 1.493261 
1 1 1    6   32   10 o   51.747   0.8019   26.823   0.8292   26.579   1.1466   27.091   1.2006   51.502   1.1132   51.992   1.1546 -0.4897804 1.603815 
1 1 1    6   32   11 o   65.547   0.7050   43.027   0.9241   43.613   1.3186   42.462   1.2953   65.985   0.9992   65.109   0.9947 0.8763580 1.409909 
1 1 1    6   32   12 f   43.305   0.8446   18.825   0.7303   19.406   1.0149   18.201   1.0517   44.002   1.1532   42.607   1.2342 1.395206 1.689132 
1 1 1    6   32   13 o   97.488   0.6841   95.195   1.3338   94.767   1.8830   95.626   1.8896   97.268   0.9679   97.708   0.9669 -0.4400101 1.368158 
1 1 1    6   32   14 o   32.789   0.9772   10.789   0.6407   11.059   0.9092   10.522   0.9029   33.198   1.3694   32.380   1.3943 0.8173447 1.954300 
1 1 1    6   32   15 o   42.488   0.7957   18.097   0.6761   18.178   0.9539   18.015   0.9584   42.584   1.1201   42.392   1.1304 0.1916122 1.591331 
1 1 1    6   32   16 o   15.746   1.8519   2.5539   0.5699   2.6909   0.8021   2.4142   0.8099   16.303   2.4600   15.189   2.7688 1.113942 3.703752 
1 1 1    6   32   17 f   15.597   1.9555   2.6106   0.5788   1.8768   0.8514   3.2413   0.7894   13.286   3.2308   17.907   2.2040 -4.621494 3.910935 
1 1 1    6   32   18 o   15.644   1.8124   2.5819   0.5377   3.2632   0.7549   1.8801   0.7661   17.970   2.1005   13.318   2.9542 4.651250 3.624863 
1 1 1    6   32   19 o   18.891   1.4233   3.6155   0.5351   3.1971   0.7546   4.0388   0.7590   17.777   2.1223   20.004   1.8971 -2.226486 2.846588 
1 1 1    6   32   20 o   18.809   1.4225   3.5806   0.5346   3.6766   0.7466   3.4797   0.7658   19.074   1.9573   18.545   2.0647 0.5289650 2.845005 
1 1 1    6   32   21 o   36.390   0.7899   13.290   0.5749   13.139   0.8101   13.443   0.8160   36.182   1.1195   36.599   1.1148 -0.4169655 1.579857 
1 1 1    6   32   22 o   49.562   0.6526   24.628   0.6465   24.628   0.9307   24.628   0.8987   49.560   0.9389   49.565   0.9066 -0.4272461E-02 1.305207 
1 1 1    6   32   23 o   53.953   0.6623   29.193   0.7146   28.999   1.0127   29.385   1.0086   53.774   0.9416   54.132   0.9316 -0.3577156 1.324548 
1 1 1    6   32   24 o   59.441   0.5754   35.419   0.6839   35.090   0.9706   35.743   0.9639   59.166   0.8202   59.716   0.8071 -0.5500679 1.150728 
1 1 1    6   32   25 o   13.210   1.6854   1.8130   0.4350   1.9919   0.6239   1.6438   0.6068   13.972   2.2327   12.448   2.5253 1.523633 3.370774 
1 1 1    6   32   26 o   14.997   1.4011   2.2905   0.4201   2.2388   0.5964   2.3414   0.5920   14.825   2.0113   15.169   1.9513 -0.3441153 2.802289 
1 1 1    6   32   27 o   28.911   0.7486   8.4048   0.4328   8.4424   0.6178   8.3685   0.6066   28.974   1.0661   28.849   1.0513 0.1248913 1.497268 
1 1 1    6   32   28 o   26.528   0.7679   7.0865   0.4072   6.9157   0.5813   7.2510   0.5705   26.210   1.1089   26.846   1.0625 -0.6351204 1.535760 
1 1 1    6   32   29 o   10.385   1.7357   1.1599   0.3549   1.1782   0.5151   1.1433   0.4897   10.457   2.4942   10.314   2.4143 0.1426392 3.471339 
1 1 1    6   32   30 o   19.848   0.8975   3.9789   0.3549   4.4648   0.5117   3.5282   0.4927   21.023   1.2170   18.672   1.3195 2.351234 1.794992 
1 1 1    6   32   31 o   17.149   0.9783   2.9827   0.3353   3.0192   0.4849   2.9492   0.4641   17.246   1.4058   17.053   1.3607 0.1928520 1.956539 
1 1 1    6   32   32 o   7.6107   1.7226   0.5886   0.3073   0.3593   0.4416   0.8040   0.4280   6.5969   2.4750   8.6245   2.3965 -2.027560 3.445118 
1 1 1    6   32   33 f   14.122   1.0452   2.0470   0.2929   1.7755   0.4173   2.3105   0.4112   13.173   1.5841   15.071   1.3641 -1.898331 2.090458 
1 1 1    6   32   34 o   14.132   1.0204   2.0467   0.2864   1.9885   0.4272   2.0943   0.3860   13.929   1.5335   14.335   1.3465 -0.4055986 2.040800 
1 1 1    6   32   35 o   7.2539   1.6494   0.5563   0.2706   0.5565   0.4014   0.5562   0.3664   7.2825   2.3885   7.2252   2.2753 0.5733347E-01 3.298769 
1 1 1    6   32   36 o   6.0756   1.5909   0.3283   0.2567   0.3014   0.3835   0.3501   0.3454   6.0355   2.2951   6.1158   2.2037 -0.8028841E-01 3.181811 
1 1 1    6   32   37 o   6.9508   1.5933   0.5107   0.2518   0.5620   0.3773   0.4695   0.3381   7.2210   2.3129   6.6805   2.1920 0.5405445 3.186621 
1 1 1    6   32   38 o   17.442   0.7284   3.1509   0.2493   2.7171   0.3729   3.5015   0.3353   16.301   1.1439   18.583   0.9022 -2.281502 1.456877 
1 1 1    6   32   39 o   6.5882   1.5668   0.4041   0.2420   0.6885   0.4051   0.2464   0.3017   7.7983   2.3801   5.3781   2.0384 2.420164 3.133661 
1 1 1    6   32   40 o   8.1843   1.2054   0.7360   0.1911   0.8364   0.2724   0.6388   0.2681   8.7797   1.6117   7.5888   1.7929 1.190845 2.410797 
1 1 1    6   32   41 o   9.5559   0.9475   0.9574   0.1810   0.9436   0.2591   0.9706   0.2529   9.4799   1.3667   9.6320   1.3127 -0.1520681 1.895003 
1 1 1    6   32   42 o   5.1300   1.4387   0.1203   0.2210  -0.0518   0.2737   0.4428   0.3747   3.9042   1.7361   6.3558   2.2947 -2.451641 2.877380 
1 1 1    6   32   43 o   6.8316   1.2417   0.5393   0.1723   0.6323   0.2409   0.4420   0.2466   7.4686   1.6568   6.1946   1.8500 1.274083 2.483420 
1 1 1    6   32   44 o   6.1541   1.2608   0.4449   0.1647   0.4827   0.2248   0.4011   0.2420   6.4406   1.7142   5.8676   1.8493 0.5729866 2.521617 
1 1 1    6   32   45 o   7.6736   0.9080   0.6435   0.1362   0.6793   0.1931   0.6079   0.1922   7.9618   1.2125   7.3854   1.3518 0.5763588 1.815946 
1 1 1    6   32   46 o   8.5732   0.7182   0.7768   0.1231   0.7868   0.1775   0.7676   0.1708   8.6200   1.0294   8.5264   1.0018 0.9362030E-01 1.436458 
1 1 1    6   32   47 o   12.266   0.4534   1.5430   0.1104   1.5441   0.1664   1.5422   0.1475   12.251   0.6793   12.281   0.6007 -0.3022289E-01 0.9067816 
1 1 1    6   32   48 o   8.4941   0.5986   0.7652   0.1004   0.6991   0.1498   0.8192   0.1354   8.1191   0.9222   8.8692   0.7633 -0.7500782 1.197110 
1 1 1    6   32   49 o   3.5314   0.9430   0.1183   0.0944   0.0546   0.1365   0.1765   0.1306   3.1196   1.3052   3.9432   1.3613 -0.8236506 1.885903 
1 1 1    6   32   50 o   7.4911   0.5935   0.6054   0.0878   0.7182   0.1251   0.4961   0.1231   8.2283   0.7601   6.7540   0.9117 1.474324 1.186972 
1 1 1    6   32   51 o   6.6205   0.6098   0.4791   0.0807   0.4634   0.1144   0.4947   0.1139   6.5007   0.8798   6.7402   0.8446 -0.2394743 1.219596 
1 1 1    6   32   52 o   5.8713   0.6911   0.3918   0.0782   0.3264   0.1107   0.4569   0.1105   5.2707   1.0872   6.4720   0.8537 -1.201273 1.382297 
1 1 1    6   32   53 o   7.3586   0.4817   0.5687   0.0706   0.5094   0.0956   0.6399   0.1047   6.9344   0.6895   7.7827   0.6729 -0.8483467 0.9634520 
1 1 1    6   32   54 o   2.9942   0.8068   0.0869   0.0685   0.0516   0.1000   0.1182   0.0942   2.7378   1.1291   3.2506   1.1527 -0.5127876 1.613604 
1 1 1    6   32   55 o   2.7204   0.7507   0.0657   0.0589   0.0706   0.0792   0.0596   0.0881   2.7360   1.0424   2.7048   1.0805 0.3125548E-01 1.501356 
1 1 1    6   32   56 o   2.8637   0.7442   0.0841   0.0562   0.0923   0.0753   0.0739   0.0844   2.9288   1.0316   2.7986   1.0729 0.1302052 1.488351 
1 1 1    6   32   57 o   3.2563   0.7277   0.1180   0.0535   0.0895   0.0714   0.1546   0.0808   2.8834   1.0055   3.6292   1.0521 -0.7458072 1.455308 
1 1 1    6   32   58 o   2.0994   0.6607  -0.0300   0.0556   0.0328   0.0900  -0.0689   0.0708   2.5183   1.0568   1.6806   0.7934 0.8377029 1.321498 
1 1 1    6   32   59 o   2.7601   0.7045   0.0668   0.0525   0.1261   0.0788   0.0196   0.0703   3.3070   1.0569   2.2131   0.9318 1.093873 1.408966 
1 1 1    6   32   60 o   1.8821   0.6045  -0.0283   0.0495  -0.0372   0.0748  -0.0213   0.0661   1.8992   0.8692   1.8650   0.8403 0.3426635E-01 1.208934 
1 1 1    6   33    0 o   96.901   0.7311   94.020   2.0033   94.020   2.0033   94.020   2.0033   96.901   1.0339   96.901   1.0339 0.000000 0.000000 
1 1 1    6   33    1 o   38.317   1.0100   14.763   0.7644   14.557   1.1728   14.915   1.0080   38.073   1.5402   38.561   1.3070 -0.4884148 2.019979 
1 1 1    6   33    2 o   30.111   1.1334   9.1187   0.6782   9.2000   0.9116   9.0180   1.0150   30.269   1.5059   29.952   1.6944 0.3171577 2.266821 
1 1 1    6   33    3 o   8.2987   2.4331   0.1535   0.6750   0.4979   0.9180  -0.2516   0.9958   8.9599   3.5165   7.6375   3.3637 1.322412 4.866236 
1 1 1    6   33    4 o   33.555   1.1043   11.178   0.7365   10.096   0.9785   12.593   1.1188   31.704   1.5431   35.406   1.5800 -3.701534 2.208517 
1 1 1    6   33    5 o   43.968   0.8859   19.390   0.7776   19.421   1.0688   19.356   1.1335   44.008   1.2144   43.927   1.2903 0.8147812E-01 1.771842 
1 1 1    6   33    6 o   52.172   0.8596   27.335   0.8956   28.778   1.2580   25.852   1.2752   53.575   1.1741   50.768   1.2559 2.806740 1.719192 
1 1 1    6   33    7 o   43.138   0.8961   18.661   0.7728   18.870   1.1109   18.465   1.0756   43.370   1.2808   42.905   1.2535 0.4647522 1.792109 
1 1 1    6   33    8 o   27.323   1.2281   7.4982   0.6695   8.2479   0.9670   6.8079   0.9279   28.637   1.6883   26.008   1.7838 2.628403 2.456114 
1 1 1    6   33    9 o   19.108   1.6773   3.6941   0.6409   3.6093   0.9035   3.7800   0.9092   18.885   2.3922   19.330   2.3516 -0.4451637 3.354543 
1 1 1    6   33   10 o   43.148   0.8598   18.678   0.7420   18.754   1.0485   18.602   1.0500   43.236   1.2126   43.060   1.2193 0.1759186 1.719579 
1 1 1    6   33   11 o   36.944   0.9137   13.675   0.6744   14.580   0.9767   12.850   0.9323   38.111   1.2814   35.777   1.3030 2.334225 1.827469 
1 1 1    6   33   12 o   13.978   2.1123   2.0320   0.5871   1.4509   0.8090   2.6786   0.8534   11.726   3.3071   16.231   2.6289 -4.505145 4.224648 
1 1 1    6   33   13 o   34.686   0.9042   12.069   0.6269   11.731   0.8684   12.436   0.9059   34.181   1.2702   35.191   1.2871 -1.009674 1.808355 
1 1 1    6   33   14 o   37.646   0.8360   14.216   0.6292   13.708   0.8777   14.752   0.9023   36.954   1.1876   38.337   1.1768 -1.383469 1.671909 
1 1 1    6   33   15 o   70.384   0.6411   49.665   0.9023   50.220   1.2657   49.091   1.2865   70.786   0.8940   69.982   0.9192 0.8042221 1.282275 
1 1 1    6   33   16 o   16.218   1.6266   2.6775   0.5262   2.8557   0.7366   2.4918   0.7518   16.781   2.1948   15.654   2.4012 1.126776 3.253128 
1 1 1    6   33   17 o   8.7347   2.1929   0.6858   0.4822   0.7507   0.6837   0.6216   0.6801   8.9624   3.1128   8.5069   3.0895 0.4555283 4.385762 
1 1 1    6   33   18 o   32.264   0.8117   10.453   0.5237   10.640   0.7405   10.267   0.7408   32.553   1.1374   31.975   1.1584 0.5782509 1.623465 
1 1 1    6   33   19 o   42.539   0.6725   18.151   0.5720   17.798   0.8082   18.505   0.8098   42.123   0.9593   42.954   0.9426 -0.8311729 1.344931 
1 1 1    6   33   20 o   41.509   0.6848   17.286   0.5682   17.194   0.7890   17.385   0.8189   41.397   0.9529   41.621   0.9837 -0.2242661 1.369598 
1 1 1    6   33   21 o   40.978   0.6597   16.850   0.5405   16.949   0.7718   16.754   0.7573   41.095   0.9390   40.860   0.9267 0.2352448 1.319307 
1 1 1    6   33   22 o   6.7252   1.9356   0.1096   0.4262   0.4828   0.6211  -0.2225   0.5858   7.7931   2.9328   5.6573   2.5269 2.135848 3.871264 
1 1 1    6   33   23 o   29.458   0.7701   8.7144   0.4533   9.1850   0.6553   8.2826   0.6278   30.220   1.0842   28.696   1.0939 1.524399 1.540169 
1 1 1    6   33   24 o   10.765   1.7564   1.2346   0.3912   0.7156   0.5546   1.7489   0.5520   8.4565   2.8076   13.073   2.1113 -4.616637 3.512831 
1 1 1    6   33   25 o   22.528   0.8768   5.1019   0.3941   5.6355   0.5747   4.6285   0.5414   23.640   1.2155   21.417   1.2639 2.223322 1.753528 
1 1 1    6   33   26 o   22.249   0.8545   4.9941   0.3801   5.0662   0.5465   4.9265   0.5290   22.403   1.2197   22.095   1.1971 0.3073196 1.708992 
1 1 1    6   33   27 o   32.267   0.6186   10.462   0.3991   10.735   0.5734   10.205   0.5558   32.675   0.8774   31.859   0.8722 0.8157310 1.237168 
1 1 1    6   33   28 o   14.190   1.1693   2.0532   0.3309   2.2700   0.4773   1.8524   0.4592   14.920   1.5997   13.460   1.7060 1.460058 2.338646 
1 1 1    6   33   29 f   11.253   1.4351   1.3501   0.3114   1.0544   0.4437   1.6372   0.4373   9.8682   2.2902   12.638   1.7300 -2.769307 2.870226 
1 1 1    6   33   30 o   18.785   0.8173   3.5707   0.3070   3.6513   0.4395   3.4938   0.4290   18.992   1.1570   18.578   1.1547 0.4136257 1.634602 
1 1 1    6   33   31 o   22.757   0.6929   5.2085   0.3145   5.5125   0.4664   4.9550   0.4259   23.359   0.9984   22.154   0.9612 1.204494 1.385864 
1 1 1    6   33   32 o   8.3721   1.6296   0.7643   0.2806   0.8358   0.4187   0.7060   0.3780   8.7070   2.3496   8.0371   2.2586 0.6698866 3.259161 
1 1 1    6   33   33 o   21.215   0.7390   4.5735   0.3079   4.5270   0.4816   4.6056   0.4005   21.094   1.1416   21.336   0.9386 -0.2415409 1.477908 
1 1 1    6   33   34 o   7.2160   1.6149   0.5614   0.2707   0.3545   0.4081   0.7241   0.3618   6.3408   2.3790   8.0912   2.1846 -1.750458 3.229889 
1 1 1    6   33   35 o   6.4190   1.5859   0.4061   0.2518   0.5060   0.3699   0.3199   0.3437   6.9067   2.2929   5.9313   2.1916 0.9753900 3.171789 
1 1 1    6   33   36 o   18.643   0.6261   3.5390   0.2325   3.3192   0.3373   3.7378   0.3208   18.075   0.9331   19.211   0.8349 -1.135862 1.252139 
1 1 1    6   33   37 o   5.6904   1.4100   0.3194   0.2006   0.4000   0.2831   0.2381   0.2843   6.1272   2.0058   5.2535   1.9824 0.8737421 2.820093 
1 1 1    6   33   38 o   18.741   0.5611   3.5512   0.2081   3.6512   0.3202   3.4780   0.2738   18.950   0.8447   18.531   0.7387 0.4191208 1.122181 
1 1 1    6   33   39 o   5.3415   1.3192   0.2899   0.1748   0.3588   0.2517   0.2257   0.2430   5.7424   1.8914   4.9405   1.8395 0.8018756 2.638395 
1 1 1    6   33   40 o   6.1087   1.2542   0.4221   0.1621   0.4447   0.2349   0.4016   0.2240   6.2511   1.7881   5.9663   1.7592 0.2847738 2.508418 
1 1 1    6   33   41 o   5.0881   1.2280   0.2697   0.1609   0.3991   0.2139   0.1011   0.2442   5.9144   1.7111   4.2618   1.7619 1.652611 2.456098 
1 1 1    6   33   42 o   4.5671   1.1815   0.1419   0.1504   0.3877   0.2394  -0.0183   0.1933   5.7734   1.8415   3.3607   1.4809 2.412691 2.363073 
1 1 1    6   33   43 o   6.2968   1.0378   0.4568   0.1297   0.3567   0.1845   0.5544   0.1822   5.5444   1.5845   7.0492   1.3407 -1.504839 2.075558 
1 1 1    6   33   44 o   4.3198   1.1035   0.1928   0.1230   0.2338   0.1784   0.1556   0.1698   4.5962   1.5905   4.0434   1.5301 0.5528727 2.207037 
1 1 1    6   33   45 o   11.450   0.5781   1.3683   0.1315   1.3911   0.1774   1.3406   0.1960   11.584   0.7658   11.316   0.8662 0.2680988 1.156160 
1 1 1    6   33   46 o   4.4251   1.0796   0.2177   0.1173   0.1595   0.1597   0.2858   0.1727   3.9618   1.4879   4.8883   1.5648 -0.9264858 2.159269 
1 1 1    6   33   47 o   6.9902   0.6941   0.5278   0.0969   0.4991   0.1345   0.5589   0.1399   6.7873   0.9908   7.1931   0.9722 -0.4058433 1.388138 
1 1 1    6   33   48 o   5.2858   0.8793   0.3394   0.0924   0.2658   0.1350   0.4042   0.1266   4.6436   1.3646   5.9280   1.1093 -1.284366 1.758586 
1 1 1    6   33   49 o   5.3445   0.7953   0.3612   0.0858   0.1834   0.1278   0.5071   0.1158   3.8661   1.3455   6.8229   0.8484 -2.956736 1.590675 
1 1 1    6   33   50 o   3.0823   0.8544   0.0914   0.0766   0.0933   0.1098   0.0896   0.1068   3.1042   1.2167   3.0604   1.1998 0.4379249E-01 1.708768 
1 1 1    6   33   51 f   2.7216   0.7881   0.0421   0.0714   0.0982   0.1008  -0.0142   0.1010   3.0993   1.1772   2.3439   1.0481 0.7553267 1.576186 
1 1 1    6   33   52 o   2.7682   0.7871   0.0599   0.0668   0.0415   0.0917   0.0808   0.0976   2.5967   1.0768   2.9398   1.1483 -0.3431199 1.574176 
1 1 1    6   33   53 o   2.3562   0.7261   0.0062   0.0644   0.0172   0.0913  -0.0048   0.0908   2.4260   1.0431   2.2864   1.0103 0.1395977 1.452173 
1 1 1    6   33   54 o   6.2534   0.4228   0.3984   0.0516   0.2936   0.0679   0.5413   0.0793   5.2843   0.6428   7.2225   0.5493 -1.938138 0.8455399 
1 1 1    6   33   55 o   3.0524   0.6987   0.1039   0.0510   0.1398   0.0694   0.0618   0.0752   3.4814   0.9644   2.6234   1.0111 0.8579860 1.397311 
1 1 1    6   33   56 f   2.5100   0.7148   0.0461   0.0552   0.0534   0.0770   0.0384   0.0791   2.5638   1.0148   2.4561   1.0071 0.1076660 1.429648 
1 1 1    6   33   57 o   4.0230   0.6032   0.1823   0.0470   0.1898   0.0646   0.1739   0.0685   4.1334   0.8100   3.9126   0.8939 0.2207747 1.206321 
1 1 1    6   33   58 o   2.2643   0.6463   0.0342   0.0452   0.0388   0.0623   0.0292   0.0656   2.2911   0.9109   2.2376   0.9172 0.5351853E-01 1.292652 
1 1 1    6   33   59 o   2.1801   0.6401   0.0144   0.0485   0.0542   0.0666  -0.0306   0.0708   2.4818   0.9527   1.8785   0.8550 0.6032475 1.280104 
1 1 1    6   34    0 o   38.836   0.8422   15.153   0.9232   15.153   0.9232   15.153   0.9232   38.836   1.1911   38.836   1.1911 0.000000 0.000000 
1 1 1    6   34    1 o   50.807   0.7161   25.884   0.7277   26.150   1.0311   25.619   1.0271   51.068   1.0095   50.546   1.0160 0.5219078 1.432297 
1 1 1    6   34    2 o   21.089   1.3955   4.4886   0.5881   4.3689   0.8122   4.6206   0.8527   20.796   1.9528   21.382   1.9940 -0.5860901 2.790987 
1 1 1    6   34    3 o   24.986   1.1602   6.2949   0.5791   6.5930   0.8148   5.9905   0.8233   25.590   1.5920   24.382   1.6883 1.207600 2.320491 
1 1 1    6   34    4 o   39.727   0.7901   15.831   0.6276   15.561   0.8768   16.114   0.8988   39.381   1.1132   40.073   1.1215 -0.6915321 1.580192 
1 1 1    6   34    5 o   43.745   0.7748   19.170   0.6736   18.940   0.9012   19.461   1.0140   43.456   1.0370   44.034   1.1514 -0.5783043 1.549510 
1 1 1    6   34    6 o   13.839   1.9916   2.0251   0.5325   1.9516   0.7486   2.1004   0.7575   13.570   2.8490   14.109   2.7837 -0.5387316 3.983233 
1 1 1    6   34    7 o   77.947   0.6520   60.876   1.0153   61.528   1.4727   60.285   1.4017   78.341   0.9400   77.553   0.9037 0.7884750 1.303918 
1 1 1    6   34    8 o   35.168   0.9151   12.424   0.6425   12.353   0.8810   12.504   0.9389   35.066   1.2562   35.271   1.3310 -0.2048798 1.830186 
1 1 1    6   34    9 o   11.998   2.2873   1.5156   0.5681   1.1762   0.7799   1.8991   0.8292   10.669   3.3117   13.327   3.1559 -2.657785 4.574639 
1 1 1    6   34   10 o   23.564   1.2239   5.6091   0.5757   5.7139   0.7945   5.4931   0.8354   23.804   1.6688   23.325   1.7909 0.4790821 2.447877 
1 1 1    6   34   11 o   29.317   1.0385   8.7162   0.6019   9.1493   0.8054   8.1682   0.9059   30.165   1.3350   28.469   1.5910 1.696026 2.076923 
1 1 1    6   34   12 o   29.226   0.9688   8.5912   0.5661   8.8931   0.8056   8.2967   0.7956   29.735   1.3547   28.716   1.3852 1.018179 1.937549 
1 1 1    6   34   13 o   20.988   1.2749   4.4549   0.5348   4.3670   0.7658   4.5386   0.7472   20.780   1.8426   21.195   1.7626 -0.4144115 2.549851 
1 1 1    6   34   14 o   28.470   0.9606   8.1604   0.5468   8.0239   0.7781   8.2937   0.7686   28.232   1.3781   28.708   1.3387 -0.4760780 1.921282 
1 1 1    6   34   15 o   9.2206   2.1774   0.8338   0.4785   0.6174   0.6935   1.0304   0.6611   8.5007   3.1166   9.9405   3.0416 -1.439837 4.354842 
1 1 1    6   34   16 o   30.966   0.8666   9.6527   0.5315   9.6215   0.8092   9.6763   0.7049   30.909   1.3090   31.024   1.1360 -0.1149368 1.733181 
1 1 1    6   34   17 o   27.941   0.8716   7.8607   0.4869   7.8765   0.6798   7.8440   0.6977   27.972   1.2151   27.909   1.2499 0.6321526E-01 1.743158 
1 1 1    6   34   18 o   16.172   1.3941   2.6614   0.4501   2.4510   0.6267   2.8856   0.6469   15.505   2.0209   16.839   1.9209 -1.334291 2.788185 
1 1 1    6   34   19 o   22.894   0.9796   5.2725   0.4477   4.8647   0.6134   5.7371   0.6548   21.948   1.3975   23.839   1.3733 -1.891073 1.959285 
1 1 1    6   34   20 o   7.6482   1.9966   0.4927   0.4054   0.4192   0.5713   0.5673   0.5753   7.3732   2.8020   7.9232   2.8450 -0.5500131 3.993202 
1 1 1    6   34   21 o   42.645   0.5956   18.261   0.5080   18.417   0.7174   18.105   0.7194   42.828   0.8376   42.462   0.8472 0.3660202 1.191299 
1 1 1    6   34   22 o   15.611   1.2517   2.5089   0.3863   2.8903   0.5402   2.1099   0.5525   16.865   1.6015   14.358   1.9241 2.506459 2.503356 
1 1 1    6   34   23 o   13.325   1.3332   1.8244   0.3536   2.0270   0.5006   1.6227   0.4996   14.084   1.7772   12.567   1.9877 1.516346 2.666330 
1 1 1    6   34   24 o   6.0433   1.7449   0.1521   0.3365   0.2866   0.4840   0.0261   0.4682   6.5065   2.5533   5.5801   2.3791 0.9264126 3.489898 
1 1 1    6   34   25 o   26.337   0.6794   6.9957   0.3574   6.7575   0.5118   7.2225   0.4994   25.893   0.9883   26.781   0.9324 -0.8876228 1.358751 
1 1 1    6   34   26 o   23.921   0.7243   5.7763   0.3463   6.0413   0.4906   5.5132   0.4888   24.472   1.0024   23.369   1.0459 1.102884 1.448645 
1 1 1    6   34   27 o   13.326   1.2084   1.8128   0.3195   2.1594   0.4712   1.5180   0.4346   14.514   1.6233   12.137   1.7905 2.376826 2.416829 
1 1 1    6   34   28 o   16.273   0.9633   2.6835   0.3125   2.9549   0.4635   2.4572   0.4232   17.023   1.3613   15.523   1.3632 1.500093 1.926515 
1 1 1    6   34   29 o   13.067   1.1209   1.7538   0.2925   1.8712   0.4280   1.6510   0.4006   13.475   1.5882   12.659   1.5821 0.8162642 2.241780 
1 1 1    6   34   30 o   12.085   1.1964   1.5051   0.2878   1.6322   0.4335   1.4049   0.3848   12.528   1.7303   11.642   1.6526 0.8854837 2.392735 
1 1 1    6   34   31 o   6.9643   1.6518   0.5066   0.2711   0.4833   0.3993   0.5265   0.3693   6.8873   2.3802   7.0414   2.2910 -0.1541462 3.303637 
1 1 1    6   34   32 o   13.470   0.9740   1.8495   0.2609   2.0630   0.3955   1.6850   0.3471   14.145   1.3979   12.795   1.3565 1.350367 1.947906 
1 1 1    6   34   33 o   6.0771   1.4333   0.3472   0.2220   0.5977   0.3149   0.0998   0.3129   7.3406   2.0609   4.8135   1.9925 2.527031 2.866597 
1 1 1    6   34   34 o   12.207   0.8432   1.5331   0.2056   1.4735   0.2934   1.5906   0.2883   11.964   1.2260   12.450   1.1581 -0.4857759 1.686497 
1 1 1    6   34   35 o   12.472   0.8027   1.6075   0.1991   1.4810   0.2888   1.7222   0.2749   11.980   1.2053   12.964   1.0604 -0.9843493 1.605390 
1 1 1    6   34   36 f   12.999   0.7208   1.7364   0.1870   1.7221   0.2729   1.7490   0.2567   12.936   1.0549   13.061   0.9825 -0.1253929 1.441616 
1 1 1    6   34   37 o   8.5345   1.1191   0.8062   0.1846   0.6949   0.2722   0.9010   0.2512   7.8340   1.7775   9.2350   1.3602 -1.400988 2.238188 
1 1 1    6   34   38 o   9.3304   0.9022   0.9162   0.1663   1.1153   0.2428   0.7402   0.2283   10.320   1.1763   8.3410   1.3683 1.978683 1.804436 
1 1 1    6   34   39 o   4.6005   1.1938   0.1881   0.1499   0.3131   0.2171   0.0742   0.2072   5.3080   1.7566   3.8930   1.6170 1.415066 2.387503 
1 1 1    6   34   40 o   10.364   0.7467   1.1319   0.1539   1.2632   0.2173   0.9997   0.2180   11.000   0.9876   9.7274   1.1203 1.272669 1.493487 
1 1 1    6   34   41 o   3.0660   0.9845  -0.0749   0.1319  -0.0417   0.1902  -0.1057   0.1830   3.2122   1.4373   2.9198   1.3457 0.2924891 1.968952 
1 1 1    6   34   42 o   6.4352   0.9606   0.4741   0.1197   0.4259   0.1740   0.5174   0.1649   6.0630   1.4517   6.8074   1.2583 -0.7444067 1.921156 
1 1 1    6   34   43 o   7.7058   0.7996   0.6554   0.1184   0.5604   0.1722   0.7407   0.1631   7.0546   1.2667   8.3570   0.9761 -1.302340 1.599160 
1 1 1    6   34   44 o   6.2210   0.8904   0.4408   0.1087   0.3546   0.1537   0.5270   0.1537   5.4815   1.3972   6.9605   1.1040 -1.478971 1.780748 
1 1 1    6   34   45 o   8.7285   0.5670   0.8124   0.0969   0.6274   0.1366   0.9996   0.1374   7.6639   0.8910   9.7932   0.7014 -2.129256 1.133955 
1 1 1    6   34   46 o   3.0907   0.9072   0.0609   0.0936   0.1014   0.1287   0.0155   0.1363   3.3161   1.3120   2.8653   1.2534 0.4507504 1.814442 
1 1 1    6   34   47 o   7.9139   0.5920   0.6798   0.0935   0.6666   0.1281   0.6949   0.1369   7.8471   0.8162   7.9807   0.8576 -0.1336069 1.183916 
1 1 1    6   34   48 o   4.8945   0.8747   0.2915   0.0868   0.2250   0.1178   0.3703   0.1283   4.2497   1.2805   5.5394   1.1919 -1.289726 1.749399 
1 1 1    6   34   49 o   3.7162   0.8614   0.1082   0.0843  -0.0172   0.1060   0.3245   0.1392   2.3807   1.0688   5.0517   1.3512 -2.670947 1.722812 
1 1 1    6   34   50 o   3.6897   0.8732   0.1633   0.0758   0.1654   0.1098   0.1613   0.1048   3.7086   1.2494   3.6709   1.2204 0.3767872E-01 1.746482 
1 1 1    6   34   51 o   3.9446   0.7912   0.1847   0.0695   0.1061   0.0984   0.2631   0.0982   3.1567   1.1716   4.7324   1.0638 -1.575677 1.582473 
1 1 1    6   34   52 f   2.0262   0.6579  -0.0432   0.0611  -0.0501   0.0849  -0.0358   0.0880   1.9706   0.9114   2.0818   0.9491 -0.1112492 1.315853 
1 1 1    6   34   53 o   2.8917   0.6975   0.0725   0.0556  -0.0084   0.0773   0.1589   0.0799   2.1025   0.9302   3.6809   1.0396 -1.578373 1.395021 
1 1 1    6   34   54 o   2.7152   0.7059   0.0733   0.0503   0.0675   0.0689   0.0799   0.0736   2.6370   0.9800   2.7935   1.0161 -0.1564209 1.411707 
1 1 1    6   34   55 o   5.6027   0.3741   0.3213   0.0417   0.2876   0.0556   0.3644   0.0630   5.2718   0.5275   5.9337   0.5306 -0.6618824 0.7481744 
1 1 1    6   34   56 o   2.0293   0.6110   0.0102   0.0434   0.0056   0.0591   0.0155   0.0640   1.9555   0.8400   2.1031   0.8876 -0.1475655 1.222069 
1 1 1    6   34   57 o   2.2528   0.6067   0.0386   0.0395   0.0690   0.0562   0.0089   0.0556   2.5738   0.8930   1.9318   0.8216 0.6419351 1.213436 
1 1 1    6   35    0 o   22.330   1.1504   5.0880   0.7189   5.0880   0.7189   5.0880   0.7189   22.330   1.6269   22.330   1.6269 0.000000 0.000000 
1 1 1    6   35    1 o   39.972   0.7436   15.993   0.5930   15.407   0.8059   16.685   0.8757   39.179   1.0285   40.765   1.0741 -1.585903 1.487105 
1 1 1    6   35    2 o   27.864   0.9325   7.8117   0.5195   8.0919   0.7387   7.5375   0.7307   28.361   1.3023   27.368   1.3349 0.9928474 1.864926 
1 1 1    6   35    3 o   58.483   0.6281   34.291   0.7329   34.166   1.0015   34.435   1.0753   58.374   0.8578   58.592   0.9176 -0.2183990 1.256120 
1 1 1    6   35    4 o   36.469   0.7586   13.355   0.5531   13.324   0.7710   13.388   0.7938   36.428   1.0583   36.510   1.0871 -0.8277512E-01 1.517180 
1 1 1    6   35    5 o   40.164   0.6986   16.194   0.5611   16.406   0.7884   15.977   0.7986   40.432   0.9750   39.896   1.0009 0.5360985 1.397298 
1 1 1    6   35    6 o   21.906   1.1759   4.9417   0.5050   5.5386   0.6797   4.2063   0.7545   23.439   1.4500   20.374   1.8517 3.064758 2.351835 
1 1 1    6   35    7 o   47.725   0.6334   22.850   0.6045   22.803   0.8545   22.896   0.8553   47.676   0.8962   47.773   0.8952 -0.9704208E-01 1.266709 
1 1 1    6   35    8 o   45.337   0.6448   20.618   0.5845   19.969   0.8181   21.295   0.8353   44.608   0.9170   46.067   0.9066 -1.458889 1.289511 
1 1 1    6   35    9 o   39.957   0.6759   16.031   0.5401   16.197   0.7622   15.864   0.7655   40.166   0.9489   39.749   0.9629 0.4175072 1.351866 
1 1 1    6   35   10 o   16.593   1.3309   2.8014   0.4399   2.5018   0.6180   3.1093   0.6265   15.679   1.9707   17.506   1.7893 -1.827052 2.661808 
1 1 1    6   35   11 o   8.1417   2.0609   0.5992   0.4266   0.5730   0.6008   0.6258   0.6059   8.0392   2.9054   8.2442   2.9237 -0.2050266 4.121819 
1 1 1    6   35   12 o   14.962   1.6095   2.3013   0.4796   2.3723   0.6554   2.2194   0.7035   15.231   2.1517   14.693   2.3941 0.5378361 3.218920 
1 1 1    6   35   13 o   32.532   0.7939   10.656   0.5153   10.737   0.7066   10.565   0.7531   32.671   1.0815   32.393   1.1625 0.2780876 1.587755 
1 1 1    6   35   14 o   13.210   1.7993   1.8483   0.4573   1.6473   0.6213   2.0858   0.6754   12.401   2.5896   14.019   2.4988 -1.617981 3.598598 
1 1 1    6   35   15 o   43.328   0.6489   18.835   0.5613   18.441   0.7685   19.285   0.8219   42.848   0.8968   43.808   0.9380 -0.9598083 1.297717 
1 1 1    6   35   16 o   24.739   0.9112   6.1850   0.4505   6.0168   0.6445   6.3456   0.6299   24.404   1.3204   25.074   1.2560 -0.6700420 1.822398 
1 1 1    6   35   17 o   9.4722   1.9067   0.9644   0.3785   0.9936   0.5321   0.9345   0.5386   9.6024   2.6736   9.3421   2.7192 0.2603903 3.813406 
1 1 1    6   35   18 o   18.836   1.0713   3.6100   0.4026   3.3347   0.5711   3.8819   0.5676   18.108   1.5768   19.563   1.4508 -1.454298 2.142673 
1 1 1    6   35   19 o   8.5944   1.9255   0.7528   0.3812   1.0234   0.5493   0.5014   0.5295   9.7075   2.7209   7.4813   2.7252 2.226154 3.851000 
1 1 1    6   35   20 o   18.063   1.0309   3.3197   0.3708   3.2817   0.5485   3.3517   0.5033   17.954   1.5276   18.173   1.3847 -0.2193298 2.061774 
1 1 1    6   35   21 o   30.186   0.6656   9.1734   0.4015   9.2932   0.5818   9.0646   0.5548   30.370   0.9579   30.002   0.9245 0.3681393 1.331279 
1 1 1    6   35   22 o   7.0469   1.8283   0.4399   0.3371   0.4758   0.4944   0.4087   0.4608   7.2363   2.6335   6.8575   2.5368 0.3788419 3.656616 
1 1 1    6   35   23 o   23.654   0.7854   5.6605   0.3715   5.5270   0.5247   5.7946   0.5260   23.371   1.1225   23.936   1.0988 -0.5650959 1.570794 
1 1 1    6   35   24 o   18.303   0.9275   3.4094   0.3395   3.4642   0.4826   3.3558   0.4777   18.450   1.3080   18.157   1.3154 0.2925282 1.854997 
1 1 1    6   35   25 o   11.162   1.4457   1.3411   0.3106   1.3572   0.4464   1.3260   0.4325   11.221   2.0664   11.103   2.0224 0.1177988 2.891395 
1 1 1    6   35   26 o   21.157   0.8159   4.5381   0.3444   4.1224   0.4739   5.0033   0.5013   20.126   1.1773   22.188   1.1298 -2.061510 1.631743 
1 1 1    6   35   27 f   8.3182   1.7037   0.7658   0.3028   0.6275   0.4286   0.9035   0.4277   7.6341   2.4672   9.0022   2.3503 -1.368070 3.407483 
1 1 1    6   35   28 o   14.676   1.0048   2.2114   0.2941   2.3067   0.4352   2.1313   0.3991   14.956   1.4550   14.396   1.3861 0.5596018 2.009525 
1 1 1    6   35   29 o   16.272   0.7777   2.6996   0.2529   2.5517   0.3550   2.8519   0.3603   15.813   1.1226   16.731   1.0766 -0.9177370 1.555425 
1 1 1    6   35   30 o   13.565   0.8332   1.8880   0.2256   2.0182   0.3195   1.7584   0.3187   14.044   1.1376   13.087   1.2176 0.9565210 1.666300 
1 1 1    6   35   31 o   9.0382   1.1716   0.8713   0.2067   1.0015   0.3006   0.7544   0.2848   9.7837   1.5361   8.2927   1.7694 1.490935 2.343159 
1 1 1    6   35   32 o   20.305   0.5279   4.1790   0.2141   4.0111   0.3069   4.3380   0.2987   19.900   0.7711   20.711   0.7211 -0.8115005 1.055747 
1 1 1    6   35   33 o   7.5472   1.2732   0.6410   0.1901   0.5740   0.2735   0.7035   0.2644   7.1303   1.8877   7.9642   1.7089 -0.8339829 2.546317 
1 1 1    6   35   34 o   6.8149   1.2645   0.5113   0.1839   0.7694   0.2712   0.2915   0.2503   8.3049   1.6915   5.3248   1.8800 2.980100 2.528979 
1 1 1    6   35   35 o   7.3284   1.2050   0.6075   0.1732   0.6221   0.2533   0.5946   0.2373   7.3968   1.7393   7.2600   1.6681 0.1367931 2.409921 
1 1 1    6   35   36 o   16.342   0.5332   2.7264   0.1743   2.7522   0.2487   2.7015   0.2442   16.416   0.7576   16.267   0.7506 0.1487865 1.066467 
1 1 1    6   35   37 o   4.6409   1.2067   0.1964   0.1544   0.3234   0.2192   0.0713   0.2175   5.3528   1.7650   3.9290   1.6458 1.423715 2.413317 
1 1 1    6   35   38 o   13.144   0.5559   1.7824   0.1458   1.6980   0.2097   1.8613   0.2028   12.827   0.8176   13.461   0.7533 -0.6343794 1.111744 
1 1 1    6   35   39 o   6.1151   1.0993   0.4367   0.1348   0.4595   0.1944   0.4155   0.1871   6.2696   1.5557   5.9607   1.5535 0.3088317 2.198509 
1 1 1    6   35   40 o   8.6071   0.7400   0.7916   0.1264   0.7663   0.1887   0.8122   0.1703   8.4451   1.1171   8.7690   0.9710 -0.3238678 1.480096 
1 1 1    6   35   41 o   4.0005   1.0499   0.1529   0.1167   0.0660   0.1669   0.2361   0.1632   3.4626   1.4454   4.5385   1.5230 -1.075921 2.099719 
1 1 1    6   35   42 o   3.5040   0.9949   0.0894   0.1085   0.0324   0.1510   0.1504   0.1561   3.1404   1.3453   3.8676   1.4662 -0.7272553 1.989861 
1 1 1    6   35   43 o   3.2097   0.9531   0.0393   0.1076   0.1324   0.1550  -0.0474   0.1495   3.6885   1.4454   2.7309   1.2428 0.9575744 1.906286 
1 1 1    6   35   44 o   3.1387   0.9164   0.0702   0.0938   0.0445   0.1315   0.0970   0.1340   2.9716   1.2636   3.3058   1.3276 -0.3341997 1.832842 
1 1 1    6   35   45 o   7.1836   0.5976   0.5608   0.0852   0.4744   0.1176   0.6559   0.1234   6.5671   0.8957   7.8000   0.7913 -1.232846 1.195163 
1 1 1    6   35   46 o   3.5877   0.8908   0.1495   0.0818   0.1983   0.1126   0.0950   0.1190   4.0102   1.2608   3.1651   1.2586 0.8451626 1.781538 
1 1 1    6   35   47 o   2.5080   0.7704   0.0031   0.0744  -0.0535   0.1071   0.0558   0.1033   2.2227   1.0263   2.7934   1.1494 -0.5707064 1.540875 
1 1 1    6   35   48 o   3.0575   0.7999   0.0955   0.0662   0.1290   0.0931   0.0611   0.0942   3.3519   1.1502   2.7631   1.1119 0.5887558 1.599734 
1 1 1    6   35   49 o   6.3563   0.4653   0.4248   0.0585   0.3466   0.0804   0.5125   0.0852   5.7136   0.7040   6.9990   0.6086 -1.285400 0.9305533 
1 1 1    6   35   50 o   2.5246   0.7364   0.0370   0.0612   0.0646   0.0839   0.0056   0.0896   2.7149   1.0637   2.3343   1.0186 0.3806319 1.472736 
1 1 1    6   35   51 o   3.7318   0.7298   0.1572   0.0577   0.1070   0.0767   0.2227   0.0876   3.0928   1.0439   4.3708   1.0201 -1.278004 1.459601 
1 1 1    6   35   52 o   7.7975   0.3097   0.6232   0.0482   0.6083   0.0695   0.6369   0.0670   7.7023   0.4512   7.8927   0.4243 -0.1903939 0.6193433 
1 1 1    6   35   53 o   4.3861   0.5653   0.2137   0.0476   0.1489   0.0665   0.2813   0.0680   3.6058   0.9195   5.1664   0.6581 -1.560633 1.130689 
1 1 1    6   35   54 o   3.3908   0.6284   0.1308   0.0433   0.1182   0.0609   0.1436   0.0615   3.2226   0.9068   3.5590   0.8704 -0.3364487 1.256893 
1 1 1    6   35   55 o   2.1191   0.6130   0.0229   0.0419   0.0428   0.0596   0.0035   0.0589   2.3031   0.8978   1.9351   0.8349 0.3679785 1.226038 
1 1 1    6   35   56 o   2.4138   0.6651   0.0477   0.0469   0.0246   0.0730   0.0639   0.0612   2.2825   0.9545   2.5451   0.9264 -0.2625687 1.330163 
1 1 1    6   36    0 f   37.812   0.7095   14.366   0.7576   14.366   0.7576   14.366   0.7576   37.812   1.0034   37.812   1.0034 0.000000 0.000000 
1 1 1    6   36    1 o   30.469   0.7619   9.3409   0.4642   9.3434   0.6603   9.3385   0.6529   30.472   1.0834   30.466   1.0715 0.6002426E-02 1.523731 
1 1 1    6   36    2 o   54.914   0.5634   30.220   0.6183   28.985   0.8574   31.559   0.8926   53.746   0.7976   56.082   0.7958 -2.336033 1.126718 
1 1 1    6   36    3 o   48.869   0.6177   23.959   0.6021   24.256   0.8871   23.706   0.8199   49.143   0.9025   48.595   0.8436 0.5474243 1.235432 
1 1 1    6   36    4 o   47.446   0.5795   22.590   0.5499   22.208   0.7726   22.982   0.7827   47.039   0.8213   47.852   0.8179 -0.8127213 1.159030 
1 1 1    6   36    5 o   25.386   0.8402   6.4895   0.4262   6.1424   0.5943   6.8572   0.6117   24.685   1.2037   26.087   1.1724 -1.402002 1.680301 
1 1 1    6   36    6 o   21.870   0.9581   4.8322   0.4172   4.2484   0.5809   5.4541   0.5996   20.495   1.4172   23.245   1.2898 -2.749533 1.916219 
1 1 1    6   36    7 o   31.106   0.7419   9.7461   0.4596   9.8318   0.6237   9.6444   0.6799   31.265   0.9974   30.947   1.0984 0.3182983 1.483703 
1 1 1    6   36    8 o   16.910   1.1608   2.9120   0.3910   3.2156   0.5544   2.6114   0.5516   17.803   1.5570   16.018   1.7220 1.785128 2.321538 
1 1 1    6   36    9 o   28.628   0.7479   8.2557   0.4280   8.5386   0.6044   7.9712   0.6061   29.123   1.0377   28.132   1.0773 0.9917088 1.495750 
1 1 1    6   36   10 o   29.740   0.7156   8.8996   0.4254   9.2783   0.6082   8.5367   0.5954   30.361   1.0016   29.119   1.0223 1.242432 1.431158 
1 1 1    6   36   11 o   21.590   0.8958   4.7123   0.3863   4.4001   0.5421   5.0343   0.5505   20.857   1.2996   22.322   1.2332 -1.465143 1.791554 
1 1 1    6   36   12 o   24.274   0.7983   5.9461   0.3873   6.2273   0.5500   5.6697   0.5454   24.847   1.1068   23.700   1.1506 1.146778 1.596519 
1 1 1    6   36   13 o   18.319   0.9947   3.4052   0.3644   3.4298   0.5150   3.3805   0.5158   18.387   1.4003   18.252   1.4129 0.1351185 1.989307 
1 1 1    6   36   14 o   13.740   1.2729   1.9380   0.3487   2.1197   0.4946   1.7584   0.4916   14.396   1.7179   13.083   1.8788 1.312844 2.545744 
1 1 1    6   36   15 o   28.353   0.6721   8.0968   0.3811   8.1761   0.5422   8.0193   0.5359   28.490   0.9515   28.216   0.9495 0.2740345 1.344269 
1 1 1    6   36   16 o   12.467   1.3368   1.6027   0.3327   1.7153   0.4711   1.4906   0.4699   12.917   1.8235   12.017   1.9552 0.9001303 2.673559 
1 1 1    6   36   17 o   8.0314   1.8653   0.6350   0.3568   0.3851   0.4876   0.9230   0.5235   6.8583   2.5939   9.2046   2.6811 -2.346374 3.730508 
1 1 1    6   36   18 o   9.3357   1.8354   0.9570   0.3554   1.0034   0.4915   0.9061   0.5144   9.5613   2.5304   9.1101   2.6592 0.4512281 3.670702 
1 1 1    6   36   19 o   23.454   0.8525   5.5666   0.3990   5.3807   0.5426   5.7855   0.5886   23.037   1.1777   23.872   1.2329 -0.8351917 1.705021 
1 1 1    6   36   20 o   28.600   0.7446   8.3227   0.4230   8.7474   0.5751   7.8223   0.6243   29.423   0.9774   27.777   1.1237 1.645332 1.489286 
1 1 1    6   36   21 f   4.9857   1.5571  -0.0862   0.3045  -0.0936   0.4377  -0.0793   0.4239   5.0073   2.2146   4.9641   2.1895 0.4318047E-01 3.114187 
1 1 1    6   36   22 o   19.597   0.8501   3.9111   0.3326   3.9348   0.4859   3.8903   0.4561   19.642   1.2368   19.552   1.1665 0.9025574E-01 1.700119 
1 1 1    6   36   23 o   5.8898   1.6564   0.1996   0.3018  -0.0046   0.4290   0.3999   0.4248   5.1797   2.2442   6.5998   2.4370 -1.420046 3.312890 
1 1 1    6   36   24 o   6.2739   1.6279   0.3026   0.2847   0.6002   0.4138   0.0350   0.3924   7.4666   2.4250   5.0811   2.1725 2.385450 3.255856 
1 1 1    6   36   25 o   17.629   0.7570   3.1491   0.2663   3.4339   0.3921   2.9054   0.3627   18.366   1.0674   16.892   1.0737 1.474146 1.513948 
1 1 1    6   36   26 o   7.9930   1.5434   0.7157   0.2537   0.6926   0.3665   0.7368   0.3516   7.8662   2.2282   8.1198   2.1363 -0.2535973 3.086898 
1 1 1    6   36   27 o   13.155   0.9306   1.8150   0.2406   1.5135   0.3515   2.0808   0.3301   12.064   1.4567   14.247   1.1584 -2.182274 1.861140 
1 1 1    6   36   28 o   21.842   0.5755   4.8407   0.2503   4.7660   0.3698   4.9039   0.3401   21.672   0.8532   22.012   0.7726 -0.3400173 1.151041 
1 1 1    6   36   29 o   6.1467   1.4753   0.3823   0.2187   0.2637   0.2920   0.5335   0.3299   5.3896   2.0144   6.9038   2.1559 -1.514278 2.950525 
1 1 1    6   36   30 o   12.283   0.8501   1.5656   0.2088   1.5780   0.2951   1.5531   0.2955   12.333   1.1964   12.232   1.2080 0.1017637 1.700186 
1 1 1    6   36   31 o   12.278   0.8246   1.5661   0.2017   1.3909   0.2795   1.7564   0.2914   11.544   1.2107   13.012   1.1198 -1.467897 1.649170 
1 1 1    6   36   32 o   27.256   0.4496   7.5357   0.2448   7.1859   0.3483   7.8771   0.3441   26.620   0.6542   27.892   0.6168 -1.272432 0.8991003 
1 1 1    6   36   33 o   5.3100   1.3467   0.2840   0.1840   0.1919   0.2489   0.3952   0.2734   4.7187   1.8352   5.9013   1.9712 -1.182583 2.693308 
1 1 1    6   36   34 o   6.1521   1.2387   0.4406   0.1602   0.4010   0.2273   0.4798   0.2259   5.8802   1.7805   6.4239   1.7226 -0.5437279 2.477446 
1 1 1    6   36   35 o   7.6165   0.9994   0.6439   0.1484   0.5550   0.2081   0.7357   0.2116   6.9653   1.5354   8.2676   1.2798 -1.302378 1.998832 
1 1 1    6   36   36 o   8.0589   0.9260   0.7198   0.1442   0.6237   0.2070   0.8105   0.2011   7.4109   1.4481   8.7069   1.1547 -1.295998 1.852070 
1 1 1    6   36   37 o   4.7687   1.1354   0.2553   0.1308   0.3243   0.1843   0.1853   0.1856   5.2479   1.6059   4.2895   1.6055 0.9584088 2.270745 
1 1 1    6   36   38 o   7.5149   0.8108   0.6119   0.1217   0.5827   0.1727   0.6408   0.1716   7.3198   1.1795   7.7101   1.1129 -0.3902569 1.621608 
1 1 1    6   36   39 o   3.8208   1.0386   0.1308   0.1151   0.1980   0.1613   0.0609   0.1644   4.2372   1.5080   3.4044   1.4286 0.8328025 2.077205 
1 1 1    6   36   40 o   8.8303   0.5783   0.8218   0.1021   0.7833   0.1434   0.8614   0.1453   8.6127   0.8322   9.0479   0.8031 -0.4352608 1.156554 
1 1 1    6   36   41 o   3.0474   0.9080   0.0486   0.0947   0.0260   0.1327   0.0719   0.1352   2.9071   1.2538   3.1877   1.3136 -0.2806454 1.815903 
1 1 1    6   36   42 o   8.3886   0.5143   0.7455   0.0856   0.6356   0.1190   0.8635   0.1233   7.7180   0.7711   9.0591   0.6807 -1.341066 1.028570 
1 1 1    6   36   43 o   11.754   0.3620   1.4411   0.0838   1.3267   0.1269   1.5295   0.1116   11.298   0.5615   12.209   0.4569 -0.9107580 0.7239054 
1 1 1    6   36   44 f   2.4974   0.7900  -0.0117   0.0811  -0.0297   0.1162   0.0054   0.1132   2.4244   1.1013   2.5703   1.1328 -0.1458392 1.579901 
1 1 1    6   36   45 o   2.8337   0.7982   0.0544   0.0720  -0.0104   0.1011   0.1211   0.1025   2.3651   1.0532   3.3022   1.1995 -0.9371481 1.596306 
1 1 1    6   36   46 o   4.8901   0.7032   0.2750   0.0664   0.2495   0.0923   0.3025   0.0957   4.6298   1.0237   5.1505   0.9645 -0.5206928 1.406491 
1 1 1    6   36   47 f   7.2388   0.4211   0.5465   0.0609   0.5305   0.0841   0.5642   0.0884   7.1305   0.5894   7.3472   0.6016 -0.2167125 0.8422238 
1 1 1    6   36   48 o   2.8973   0.7391   0.0777   0.0591   0.0165   0.0832   0.1400   0.0839   2.3355   0.9994   3.4591   1.0891 -1.123601 1.478131 
1 1 1    6   36   49 o   2.1719   0.6739  -0.0035   0.0564  -0.0198   0.0782   0.0142   0.0815   2.0433   0.9177   2.3004   0.9870 -0.2571657 1.347720 
1 1 1    6   36   50 o   2.6198   0.7092   0.0625   0.0520   0.0591   0.0736   0.0660   0.0735   2.5865   0.9999   2.6531   1.0060 -0.6661177E-01 1.418386 
1 1 1    6   36   51 o   4.1206   0.5782   0.1866   0.0466   0.1292   0.0637   0.2527   0.0683   3.3610   0.9205   4.8801   0.7001 -1.519087 1.156457 
1 1 1    6   36   52 o   2.1906   0.6649   0.0109   0.0523   0.0087   0.0744   0.0130   0.0736   2.1797   0.9393   2.2015   0.9412 -0.2178931E-01 1.329704 
1 1 1    6   36   53 o   2.0369   0.6266  -0.0057   0.0481  -0.0310   0.0643   0.0266   0.0726   1.7791   0.8111   2.2947   0.9552 -0.5155957 1.253130 
1 1 1    6   36   54 o   1.9543   0.6045  -0.0049   0.0452  -0.0211   0.0631   0.0123   0.0648   1.8220   0.8211   2.0865   0.8874 -0.2645073 1.208997 
1 1 1    6   37    0 o   21.400   0.8687   4.6515   0.5222   4.6515   0.5222   4.6515   0.5222   21.400   1.2286   21.400   1.2286 0.000000 0.000000 
1 1 1    6   37    1 o   37.818   0.5831   14.381   0.4409   14.248   0.6302   14.509   0.6170   37.643   0.8370   37.992   0.8120 -0.3491592 1.166196 
1 1 1    6   37    2 o   25.583   0.7465   6.5977   0.3818   6.3527   0.5324   6.8572   0.5479   25.094   1.0608   26.073   1.0507 -0.9796448 1.493058 
1 1 1    6   37    3 o   34.195   0.6165   11.754   0.4214   11.458   0.5853   12.073   0.6072   33.749   0.8671   34.641   0.8765 -0.8926506 1.232904 
1 1 1    6   37    4 o   7.8371   1.9326   0.5284   0.3907   0.9269   0.5799   0.1972   0.5286   9.2777   2.8508   6.3964   2.6102 2.881324 3.865237 
1 1 1    6   37    5 o   8.7447   1.8080   0.8241   0.3384   0.7031   0.4851   0.9387   0.4722   8.1963   2.6223   9.2930   2.4898 -1.096694 3.616006 
1 1 1    6   37    6 o   15.549   1.1307   2.4712   0.3505   2.7141   0.4989   2.2344   0.4926   16.318   1.5288   14.780   1.6664 1.538598 2.261448 
1 1 1    6   37    7 o   35.710   0.5837   12.825   0.4168   12.763   0.5896   12.887   0.5894   35.623   0.8275   35.797   0.8233 -0.1734276 1.167316 
1 1 1    6   37    8 o   23.405   0.7935   5.5225   0.3708   5.2958   0.5068   5.7837   0.5440   22.892   1.1070   23.917   1.1372 -1.024494 1.587045 
1 1 1    6   37    9 o   6.0798   1.7343   0.2024   0.3254   0.2224   0.4574   0.1819   0.4629   6.1378   2.4578   6.0218   2.4476 0.1159525 3.468682 
1 1 1    6   37   10 o   34.759   0.5638   12.152   0.3920   12.156   0.5522   12.147   0.5564   34.767   0.7942   34.752   0.8005 0.1478958E-01 1.127648 
1 1 1    6   37   11 o   23.150   0.7481   5.4127   0.3463   5.2541   0.4837   5.5795   0.4960   22.802   1.0606   23.498   1.0553 -0.6968594 1.496197 
1 1 1    6   37   12 o   16.668   0.9630   2.8263   0.3205   2.6037   0.4465   3.0629   0.4603   15.984   1.3966   17.352   1.3263 -1.368192 1.926032 
1 1 1    6   37   13 o   27.163   0.6509   7.4451   0.3535   7.3224   0.5031   7.5649   0.4969   26.939   0.9338   27.388   0.9072 -0.4492683 1.301883 
1 1 1    6   37   14 o   19.624   0.8423   3.9117   0.3305   3.8821   0.4726   3.9400   0.4623   19.547   1.2088   19.701   1.1732 -0.1541939 1.684570 
1 1 1    6   37   15 o   9.9414   1.6405   1.1147   0.3212   0.8795   0.4871   1.2956   0.4271   8.9135   2.5832   10.969   2.0228 -2.055805 3.280997 
1 1 1    6   37   16 o   7.6815   1.7523   0.6277   0.3082   0.5361   0.4356   0.7197   0.4362   7.2493   2.4879   8.1137   2.4684 -0.8644276 3.504617 
1 1 1    6   37   17 o   21.093   0.7731   4.5182   0.3261   4.4218   0.4576   4.6176   0.4647   20.863   1.0968   21.322   1.0898 -0.4590263 1.546136 
1 1 1    6   37   18 o   17.587   0.9240   3.1657   0.3249   3.0370   0.4568   3.2975   0.4621   17.219   1.3263   17.955   1.2868 -0.7358685 1.848021 
1 1 1    6   37   19 o   16.394   0.9568   2.7588   0.3136   2.7635   0.4395   2.7539   0.4478   16.413   1.3388   16.375   1.3672 0.3730965E-01 1.913526 
1 1 1    6   37   20 o   12.784   1.1659   1.7009   0.2964   1.9483   0.4275   1.4721   0.4113   13.705   1.5597   11.863   1.7334 1.841965 2.331813 
1 1 1    6   37   21 o   14.329   1.0080   2.1498   0.2847   2.4196   0.3898   1.8414   0.4167   15.353   1.2694   13.304   1.5662 2.048843 2.015992 
1 1 1    6   37   22 o   13.225   1.0521   1.8023   0.2765   1.5448   0.3742   2.1118   0.4103   12.177   1.5367   14.273   1.4374 -2.096140 2.104160 
1 1 1    6   37   23 o   5.1768   1.5001   0.1394   0.2498   0.2194   0.3371   0.0420   0.3722   5.4162   2.1292   4.9375   2.1137 0.4786639 3.000220 
1 1 1    6   37   24 o   15.890   0.7995   2.5952   0.2527   2.6436   0.3419   2.5368   0.3750   16.077   1.0633   15.703   1.1942 0.3739138 1.598967 
1 1 1    6   37   25 f   20.229   0.5699   4.1511   0.2305   4.1633   0.3241   4.1386   0.3280   20.262   0.7997   20.197   0.8121 0.6458092E-01 1.139737 
1 1 1    6   37   26 o   4.4692   1.3176   0.0357   0.2056  -0.1414   0.2870   0.2222   0.2945   3.7679   1.7167   5.1706   1.9994 -1.402765 2.635253 
1 1 1    6   37   27 o   21.231   0.5045   4.5721   0.2142   4.5347   0.2998   4.6110   0.3061   21.145   0.7090   21.318   0.7179 -0.1735115 1.008925 
1 1 1    6   37   28 o   16.399   0.5916   2.7472   0.1940   2.8276   0.2773   2.6702   0.2714   16.636   0.8336   16.163   0.8397 0.4723263 1.183152 
1 1 1    6   37   29 o   4.6430   1.2449   0.1349   0.1768  -0.0891   0.2496   0.3603   0.2504   3.5917   1.6249   5.6944   1.8866 -2.102696 2.489866 
1 1 1    6   37   30 o   19.426   0.4716   3.8363   0.1831   3.8585   0.2639   3.8156   0.2543   19.475   0.6775   19.377   0.6561 0.9837341E-01 0.9431787 
1 1 1    6   37   31 o   8.3713   1.0220   0.7756   0.1661   0.7143   0.2420   0.8302   0.2283   7.9387   1.5799   8.8038   1.2967 -0.8651204 2.043957 
1 1 1    6   37   32 o   8.3383   0.9754   0.7697   0.1577   0.7140   0.2313   0.8180   0.2156   7.9386   1.5113   8.7379   1.2335 -0.7993188 1.950746 
1 1 1    6   37   33 o   10.955   0.6697   1.2524   0.1465   1.3130   0.2150   1.1999   0.2001   11.195   0.9605   10.715   0.9336 0.4795084 1.339462 
1 1 1    6   37   34 o   13.845   0.5250   1.9796   0.1451   1.9195   0.2094   2.0351   0.2013   13.628   0.7683   14.062   0.7158 -0.4343700 1.050045 
1 1 1    6   37   35 o   3.4954   1.0741   0.0133   0.1413   0.0866   0.2043  -0.0540   0.1957   3.8176   1.5969   3.1731   1.4369 0.6444738 2.148163 
1 1 1    6   37   36 o   4.9126   1.0962   0.2850   0.1245   0.3678   0.1729   0.1957   0.1795   5.5445   1.5162   4.2807   1.5835 1.263777 2.192331 
1 1 1    6   37   37 o   2.7451   0.8935  -0.1102   0.1165  -0.2208   0.1612   0.0107   0.1685   2.3207   1.1234   3.1695   1.3898 -0.8488648 1.787075 
1 1 1    6   37   38 o   4.2635   1.0406   0.2092   0.1079   0.1614   0.1439   0.2708   0.1632   3.8451   1.4185   4.6819   1.5230 -0.8368745 2.081278 
1 1 1    6   37   39 f   8.5287   0.5721   0.7778   0.0973   0.7853   0.1332   0.7692   0.1425   8.5953   0.7749   8.4621   0.8419 0.1332178 1.144264 
1 1 1    6   37   40 o   5.0534   0.8818   0.3136   0.0887   0.3170   0.1268   0.3104   0.1241   5.0751   1.2545   5.0318   1.2397 0.4325008E-01 1.763695 
1 1 1    6   37   41 o   5.3771   0.7987   0.3444   0.0832   0.3046   0.1180   0.3837   0.1174   5.0093   1.1936   5.7450   1.0617 -0.7356730 1.597470 
1 1 1    6   37   42 o   2.6505   0.8028   0.0239   0.0770   0.0602   0.1092  -0.0121   0.1086   2.8669   1.1811   2.4341   1.0877 0.4328220 1.605591 
1 1 1    6   37   43 o   6.7908   0.5140   0.4906   0.0693   0.4153   0.0957   0.5735   0.1004   6.2191   0.7693   7.3625   0.6819 -1.143428 1.027970 
1 1 1    6   37   44 o   2.7829   0.8083   0.0558   0.0722   0.0532   0.1027   0.0583   0.1014   2.7701   1.1436   2.7958   1.1425 -0.2571034E-01 1.616558 
1 1 1    6   37   45 f   3.0483   0.7995   0.0955   0.0652   0.0764   0.0894   0.1171   0.0953   2.8524   1.1019   3.2443   1.1587 -0.3918920 1.598977 
1 1 1    6   37   46 o   5.8510   0.4962   0.3618   0.0578   0.3191   0.0792   0.4103   0.0846   5.4732   0.7239   6.2289   0.6789 -0.7556324 0.9923965 
1 1 1    6   37   47 o   2.4598   0.7250   0.0328   0.0592   0.0292   0.0823   0.0366   0.0852   2.4177   1.0126   2.5018   1.0379 -0.8403635E-01 1.450084 
1 1 1    6   37   48 o   2.5909   0.7194   0.0552   0.0550   0.0730   0.0770   0.0367   0.0785   2.7447   1.0326   2.4371   1.0020 0.3075881 1.438823 
1 1 1    6   37   49 o   2.6234   0.7124   0.0619   0.0528   0.0749   0.0722   0.0470   0.0775   2.7342   1.0055   2.5126   1.0093 0.2216330 1.424706 
1 1 1    6   37   50 o   2.4276   0.6641   0.0460   0.0471   0.0184   0.0659   0.0749   0.0674   2.1496   0.9033   2.7056   0.9736 -0.5560143 1.328119 
1 1 1    6   37   51 o   2.3195   0.6474   0.0407   0.0444   0.0326   0.0610   0.0498   0.0647   2.2177   0.8938   2.4212   0.9369 -0.2035203 1.294814 
1 1 1    6   37   52 o   2.4053   0.6021   0.0490   0.0392   0.0074   0.0541   0.0950   0.0569   1.8971   0.8087   2.9136   0.8921 -1.016486 1.204125 
1 1 1    6   38    0 o   24.500   0.7096   6.0670   0.4900   6.0670   0.4900   6.0670   0.4900   24.500   1.0035   24.500   1.0035 0.000000 0.000000 
1 1 1    6   38    1 o   25.029   0.7297   6.2902   0.3635   6.8487   0.5482   5.8521   0.4855   26.006   1.0541   24.052   1.0093 1.953909 1.459347 
1 1 1    6   38    2 o   9.4902   1.6390   0.9940   0.3111   1.1832   0.4401   0.8051   0.4398   10.422   2.1820   8.5586   2.4462 1.863175 3.277979 
1 1 1    6   38    3 o   16.009   1.0226   2.6260   0.3263   2.9158   0.4668   2.3491   0.4562   16.890   1.3818   15.129   1.5078 1.761113 2.045245 
1 1 1    6   38    4 o   26.945   0.6506   7.3328   0.3506   7.3449   0.4984   7.3209   0.4933   26.966   0.9240   26.925   0.9160 0.4171944E-01 1.301113 
1 1 1    6   38    5 o   16.113   1.1357   2.7079   0.3588   2.4914   0.5513   2.8669   0.4725   15.493   1.7793   16.733   1.4118 -1.240366 2.271363 
1 1 1    6   38    6 o   20.108   0.8076   4.1087   0.3247   4.2348   0.4598   3.9832   0.4585   20.420   1.1258   19.796   1.1582 0.6247387 1.615161 
1 1 1    6   38    7 o   31.059   0.5792   9.7262   0.3595   9.2122   0.5042   10.258   0.5127   30.220   0.8342   31.898   0.8037 -1.678858 1.158358 
1 1 1    6   38    8 o   21.766   0.7711   4.7951   0.3349   4.3742   0.4607   5.2673   0.4879   20.750   1.1101   22.783   1.0707 -2.032475 1.542262 
1 1 1    6   38    9 o   22.438   0.7338   5.1088   0.3291   5.3290   0.4656   4.8888   0.4652   22.929   1.0153   21.948   1.0597 0.9806118 1.467553 
1 1 1    6   38   10 o   31.328   0.6035   9.9051   0.3778   10.061   0.5472   9.7628   0.5223   31.559   0.8670   31.097   0.8399 0.4619160 1.207047 
1 1 1    6   38   11 o   6.5581   1.7300   0.3685   0.3070   0.5175   0.4546   0.2437   0.4162   7.1764   2.5337   5.9398   2.3561 1.236619 3.459928 
1 1 1    6   38   12 f   6.0726   1.6843   0.2745   0.2983   0.2570   0.4280   0.2910   0.4158   6.0339   2.3906   6.1113   2.3732 -0.7743025E-01 3.368539 
1 1 1    6   38   13 o   6.5389   1.7148   0.3923   0.2981   0.3910   0.4220   0.3935   0.4213   6.5349   2.4257   6.5429   2.4247 -0.8058071E-02 3.429697 
1 1 1    6   38   14 o   10.785   1.4864   1.2839   0.3114   0.9574   0.4440   1.6002   0.4370   9.2151   2.3895   12.355   1.7685 -3.139606 2.972775 
1 1 1    6   38   15 o   10.158   1.5474   1.1482   0.3050   1.1497   0.4403   1.1469   0.4229   10.147   2.2301   10.169   2.1459 -0.2206898E-01 3.094867 
1 1 1    6   38   16 o   29.468   0.5452   8.7758   0.3211   8.6661   0.4609   8.8794   0.4477   29.283   0.7869   29.653   0.7549 -0.3707104 1.090477 
1 1 1    6   38   17 o   17.575   0.7071   3.1416   0.2483   2.9661   0.3457   3.3286   0.3569   17.064   1.0129   18.085   0.9868 -1.021177 1.414108 
1 1 1    6   38   18 o   7.2935   1.4628   0.5890   0.2283   0.7468   0.3249   0.4350   0.3209   8.1817   1.9996   6.4054   2.1355 1.776331 2.925550 
1 1 1    6   38   19 o   25.771   0.4943   6.7079   0.2547   6.5779   0.3612   6.8366   0.3593   25.519   0.7077   26.023   0.6904 -0.5032673 0.9886206 
1 1 1    6   38   20 f   11.998   0.8956   1.4904   0.2144   1.3727   0.3022   1.6096   0.3043   11.506   1.3132   12.490   1.2180 -0.9843912 1.791125 
1 1 1    6   38   21 o   7.8661   1.2770   0.6917   0.2064   0.4282   0.2950   0.9443   0.2888   6.2697   2.0478   9.4625   1.5263 -3.192833 2.553980 
1 1 1    6   38   22 o   7.0809   1.3662   0.5699   0.1991   0.5398   0.2860   0.5983   0.2772   6.8939   1.9736   7.2679   1.8896 -0.3740344 2.732331 
1 1 1    6   38   23 o   14.168   0.6973   2.0643   0.1975   2.0549   0.2837   2.0732   0.2750   14.130   1.0038   14.207   0.9680 -0.7705021E-01 1.394542 
1 1 1    6   38   24 o   9.7587   0.9627   1.0078   0.1878   1.0111   0.2700   1.0046   0.2614   9.7661   1.3822   9.7514   1.3405 0.1470661E-01 1.925410 
1 1 1    6   38   25 o   6.6431   1.2162   0.4918   0.1821   0.8157   0.2602   0.1811   0.2549   8.5718   1.5770   4.7144   1.8521 3.857466 2.432474 
1 1 1    6   38   26 o   4.3317   1.2874   0.0691   0.1949   0.1839   0.2620  -0.0730   0.2916   4.7376   1.8725   3.9257   1.7672 0.8118088 2.574733 
1 1 1    6   38   27 o   5.6940   1.3244   0.3563   0.1791   0.2336   0.2439   0.5000   0.2640   4.8874   1.8380   6.5007   1.9073 -1.613228 2.648830 
1 1 1    6   38   28 o   5.9653   1.3239   0.4229   0.1778   0.4768   0.2397   0.3571   0.2651   6.3443   1.8038   5.5864   1.9384 0.7579226 2.647864 
1 1 1    6   38   29 o   8.4295   0.9711   0.7915   0.1570   0.6354   0.2223   0.9468   0.2217   7.4430   1.5448   9.4161   1.1772 -1.973119 1.942247 
1 1 1    6   38   30 o   9.6223   0.7758   0.9895   0.1483   0.8682   0.2105   1.1088   0.2088   8.9945   1.1704   10.250   1.0187 -1.255465 1.551627 
1 1 1    6   38   31 o   13.674   0.5201   1.9274   0.1420   2.0644   0.2035   1.7973   0.1983   14.157   0.7189   13.192   0.7517 0.9653902 1.040112 
1 1 1    6   38   32 o   9.3062   0.7090   0.9308   0.1302   0.7949   0.1889   1.0537   0.1796   8.5967   1.0985   10.016   0.8967 -1.419178 1.417984 
1 1 1    6   38   33 o   5.4071   1.0595   0.3491   0.1187   0.3302   0.1694   0.3674   0.1665   5.2537   1.5234   5.5605   1.4730 -0.3068061 2.119078 
1 1 1    6   38   34 o   5.2595   1.0655   0.3376   0.1184   0.3029   0.1733   0.3680   0.1620   4.9837   1.5640   5.5353   1.4474 -0.5516090 2.130972 
1 1 1    6   38   35 o   5.9245   0.8989   0.4102   0.1035   0.3444   0.1424   0.4839   0.1507   5.3677   1.3316   6.4812   1.2078 -1.113501 1.797735 
1 1 1    6   38   36 o   4.3391   0.9963   0.2329   0.1010   0.2753   0.1356   0.1801   0.1514   4.7284   1.3608   3.9498   1.4556 0.7786360 1.992608 
1 1 1    6   38   37 o   15.101   0.3790   2.3549   0.1137   2.3782   0.1715   2.3366   0.1518   15.139   0.5663   15.063   0.5040 0.7621574E-01 0.7580886 
1 1 1    6   38   38 o   2.7844   0.8635   0.0121   0.0935  -0.0318   0.1314   0.0571   0.1329   2.5600   1.1651   3.0087   1.2747 -0.4487159 1.726927 
1 1 1    6   38   39 o   3.4375   0.9052   0.1246   0.0863   0.0638   0.1208   0.1881   0.1234   2.9694   1.2341   3.9056   1.3246 -0.9361627 1.810348 
1 1 1    6   38   40 o   7.3586   0.5433   0.5810   0.0798   0.5416   0.1115   0.6224   0.1144   7.0910   0.7864   7.6263   0.7498 -0.5353084 1.086613 
1 1 1    6   38   41 f   7.3602   0.5207   0.5849   0.0756   0.5126   0.1112   0.6470   0.1030   6.8851   0.8076   7.8353   0.6574 -0.9502878 1.041355 
1 1 1    6   38   42 o   4.2065   0.7632   0.2069   0.0665   0.1394   0.0908   0.2848   0.0976   3.4540   1.1360   4.9589   1.0194 -1.504911 1.526351 
1 1 1    6   38   43 o   2.5681   0.7577   0.0362   0.0651   0.0532   0.0932   0.0199   0.0911   2.6946   1.0971   2.4416   1.0456 0.2529829 1.515491 
1 1 1    6   38   44 o   3.9813   0.7575   0.1843   0.0618   0.1521   0.0826   0.2253   0.0931   3.5973   1.0699   4.3653   1.0726 -0.7679889 1.514912 
1 1 1    6   38   45 o   2.6557   0.7348   0.0580   0.0573   0.0846   0.0828   0.0335   0.0794   2.8895   1.0740   2.4218   1.0032 0.4676845 1.469612 
1 1 1    6   38   46 o   1.9941   0.6359  -0.0241   0.0540  -0.0157   0.0754  -0.0330   0.0774   2.0307   0.9067   1.9576   0.8917 0.7311213E-01 1.271733 
1 1 1    6   38   47 o   2.0289   0.6242  -0.0182   0.0504  -0.0756   0.0708   0.0409   0.0718   1.6515   0.7862   2.4062   0.9697 -0.7546778 1.248360 
1 1 1    6   38   48 o   1.8145   0.5835  -0.0283   0.0464  -0.0262   0.0642  -0.0307   0.0671   1.8055   0.8197   1.8236   0.8306 -0.1805282E-01 1.166962 
1 1 1    6   38   49 o   2.3051   0.6056   0.0346   0.0412  -0.0161   0.0571   0.0897   0.0596   1.7611   0.7878   2.8491   0.9200 -1.087985 1.211172 
1 1 1    6   38   50 o   2.1402   0.5913   0.0325   0.0373   0.0139   0.0517   0.0527   0.0538   1.9208   0.8035   2.3597   0.8677 -0.4388239 1.182597 
1 1 1    6   39    0 o   9.5716   1.4774   1.0612   0.3500   1.0612   0.3500   1.0612   0.3500   9.5716   2.0893   9.5716   2.0893 0.000000 0.000000 
1 1 1    6   39    1 o   14.812   0.8755   2.2435   0.2574   2.6350   0.3737   1.8903   0.3550   16.059   1.1636   13.564   1.3085 2.495373 1.751037 
1 1 1    6   39    2 o   5.2650   1.5286   0.1191   0.2598   0.2505   0.3833   0.0074   0.3533   5.7874   2.2720   4.7427   2.0455 1.044752 3.057173 
1 1 1    6   39    3 o   8.5598   1.5203   0.8168   0.2601   0.8120   0.3716   0.8214   0.3641   8.5295   2.1721   8.5902   2.1276 -0.6072617E-01 3.040559 
1 1 1    6   39    4 o   16.346   0.8250   2.7314   0.2685   3.0761   0.3858   2.4073   0.3740   17.363   1.1108   15.329   1.2200 2.034298 1.649936 
1 1 1    6   39    5 o   19.164   0.7285   3.7395   0.2791   3.7938   0.3902   3.6827   0.3992   19.313   1.0103   19.016   1.0498 0.2974472 1.456957 
1 1 1    6   39    6 o   22.714   0.6961   5.1240   0.3096   5.8279   0.5024   4.6929   0.3931   23.917   1.0502   21.510   0.9138 2.406616 1.392122 
1 1 1    6   39    7 o   19.762   0.7121   3.9747   0.2814   4.0758   0.3985   3.8743   0.3973   20.016   0.9955   19.507   1.0184 0.5087891 1.424137 
1 1 1    6   39    8 o   15.406   0.8725   2.4390   0.2685   2.2886   0.3780   2.5920   0.3814   14.915   1.2670   15.896   1.1998 -0.9809132 1.744941 
1 1 1    6   39    9 o   5.7052   1.6157   0.2093   0.2865   0.0413   0.4268   0.3470   0.3865   5.2405   2.2541   6.1698   2.3153 -0.9293380 3.231368 
1 1 1    6   39   10 o   10.622   1.2860   1.2097   0.2670   1.3256   0.3889   1.1064   0.3673   11.199   1.7365   10.046   1.8974 1.152895 2.572036 
1 1 1    6   39   11 o   7.0822   1.5409   0.5571   0.2465   0.3938   0.3637   0.6958   0.3352   6.2945   2.2619   7.8699   2.0930 -1.575381 3.081703 
1 1 1    6   39   12 o   15.758   0.7876   2.5325   0.2472   2.6798   0.3700   2.4136   0.3324   16.159   1.1447   15.356   1.0822 0.8028631 1.575256 
1 1 1    6   39   13 o   26.439   0.4731   7.0465   0.2500   7.3667   0.3608   6.7506   0.3468   27.016   0.6677   25.861   0.6705 1.155352 0.9462376 
1 1 1    6   39   14 o   7.6310   1.3896   0.6564   0.2145   0.5775   0.3073   0.7313   0.2995   7.1649   2.0439   8.0971   1.8832 -0.9321752 2.779178 
1 1 1    6   39   15 f   15.720   0.6844   2.5238   0.2149   2.7076   0.3081   2.3499   0.2998   16.285   0.9460   15.156   0.9892 1.128360 1.368722 
1 1 1    6   39   16 o   6.8331   1.4019   0.5277   0.2028   0.5077   0.2845   0.5484   0.2890   6.7116   1.9837   6.9547   1.9816 -0.2430425 2.803881 
1 1 1    6   39   17 o   12.893   0.7733   1.7172   0.1994   1.7600   0.2827   1.6748   0.2812   13.058   1.0824   12.729   1.1047 0.3282909 1.546635 
1 1 1    6   39   18 o   11.069   0.8962   1.2835   0.1984   1.2727   0.2793   1.2945   0.2818   11.022   1.2671   11.116   1.2678 -0.9356499E-01 1.792414 
1 1 1    6   39   19 o   4.1014   1.2380   0.0123   0.1851  -0.1159   0.2600   0.1440   0.2635   3.6021   1.6392   4.6007   1.8558 -0.9985876 2.476099 
1 1 1    6   39   20 o   5.3096   1.2826   0.2766   0.1752   0.1010   0.2457   0.4583   0.2500   4.2946   1.7707   6.3246   1.8561 -2.029983 2.565217 
1 1 1    6   39   21 o   13.415   0.6435   1.8475   0.1722   2.0370   0.2502   1.6767   0.2375   14.076   0.8886   12.753   0.9311 1.322561 1.287074 
1 1 1    6   39   22 o   10.676   0.7994   1.1928   0.1679   1.4934   0.2455   0.9290   0.2300   11.981   1.0247   9.3705   1.2273 2.610139 1.598843 
1 1 1    6   39   23 o   11.887   0.6714   1.4654   0.1595   1.5542   0.2284   1.3809   0.2227   12.246   0.9326   11.528   0.9661 0.7177944 1.342790 
1 1 1    6   39   24 o   11.334   0.6866   1.3395   0.1556   1.3338   0.2210   1.3451   0.2192   11.307   0.9773   11.360   0.9646 -0.5385780E-01 1.373156 
1 1 1    6   39   25 o   5.9616   1.1809   0.4178   0.1464   0.4075   0.2074   0.4280   0.2067   5.8864   1.6791   6.0369   1.6608 -0.1505084 2.361718 
1 1 1    6   39   26 o   4.2113   1.0699   0.0940   0.1420   0.3666   0.1999  -0.1837   0.2018   5.5758   1.6661   2.8469   1.3427 2.728995 2.139821 
1 1 1    6   39   27 o   12.340   0.5451   1.5768   0.1343   1.5075   0.1926   1.6425   0.1874   12.061   0.7984   12.620   0.7424 -0.5584469 1.090222 
1 1 1    6   39   28 o   8.8528   0.7206   0.8331   0.1275   0.8057   0.1790   0.8614   0.1817   8.6995   1.0290   9.0061   1.0090 -0.3066540 1.441135 
1 1 1    6   39   29 o   6.2923   0.9797   0.4595   0.1203   0.4023   0.1698   0.5171   0.1704   5.8456   1.4559   6.7390   1.3112 -0.8934011 1.959328 
1 1 1    6   39   30 o   4.3508   1.1294   0.2068   0.1302   0.2472   0.1825   0.1648   0.1858   4.6101   1.6077   4.0916   1.5868 0.5185022 2.258890 
1 1 1    6   39   31 o   4.0680   1.0614   0.1759   0.1181   0.2428   0.1602   0.0963   0.1748   4.5178   1.5090   3.6183   1.4929 0.8994362 2.122720 
1 1 1    6   39   32 o   3.7985   1.0274   0.1472   0.1084   0.1178   0.1447   0.1847   0.1636   3.5427   1.3944   4.0542   1.5092 -0.5115001 2.054802 
1 1 1    6   39   33 o   4.1651   1.0058   0.1998   0.1057   0.3027   0.1538   0.1075   0.1456   4.8904   1.4611   3.4397   1.3828 1.450626 2.011683 
1 1 1    6   39   34 o   3.3647   0.9469   0.1061   0.0971   0.1514   0.1375   0.0610   0.1371   3.6545   1.3789   3.0748   1.2983 0.5796652 1.893898 
1 1 1    6   39   35 o   2.4747   0.8060  -0.0518   0.0925  -0.0323   0.1308  -0.0713   0.1309   2.5523   1.1618   2.3972   1.1175 0.1550913 1.611992 
1 1 1    6   39   36 o   5.0474   0.8790   0.3142   0.0884   0.3386   0.1237   0.2887   0.1262   5.2882   1.1973   4.8065   1.2872 0.4817576 1.757962 
1 1 1    6   39   37 o   4.9995   0.7622   0.2939   0.0742   0.2419   0.1032   0.3496   0.1067   4.4820   1.1467   5.5171   1.0045 -1.035163 1.524454 
1 1 1    6   39   38 o   4.1508   0.8136   0.2080   0.0699   0.2130   0.0976   0.2027   0.1002   4.2109   1.1336   4.0907   1.1673 0.1201773 1.627101 
1 1 1    6   39   39 o   4.3912   0.7373   0.2269   0.0648   0.1694   0.0910   0.2862   0.0923   3.7703   1.1231   5.0120   0.9556 -1.241705 1.474631 
1 1 1    6   39   40 o   3.4158   0.8035   0.1357   0.0642   0.1394   0.0905   0.1319   0.0911   3.4535   1.1344   3.3782   1.1382 0.7523942E-01 1.606957 
1 1 1    6   39   41 o   4.1422   0.7381   0.2014   0.0612   0.1879   0.0852   0.2157   0.0880   3.9936   1.0516   4.2908   1.0359 -0.2971630 1.476171 
1 1 1    6   39   42 o   3.8707   0.7571   0.1764   0.0631   0.1172   0.0886   0.2372   0.0897   3.2266   1.1208   4.5147   1.0182 -1.288065 1.514194 
1 1 1    6   39   43 f   3.4839   0.7519   0.1416   0.0574   0.1588   0.0815   0.1248   0.0809   3.6742   1.0543   3.2937   1.0723 0.3805444 1.503769 
1 1 1    6   39   44 o   2.3860   0.7000   0.0282   0.0558   0.0551   0.0777  -0.0004   0.0801   2.5837   1.0201   2.1882   0.9589 0.3954973 1.400030 
1 1 1    6   39   45 o   2.4481   0.6851   0.0413   0.0509   0.0762   0.0743   0.0103   0.0700   2.7594   1.0192   2.1369   0.9157 0.6224124 1.370154 
1 1 1    6   39   46 o   3.0654   0.6493   0.1067   0.0442   0.1335   0.0605   0.0760   0.0648   3.4283   0.8787   2.7025   0.9562 0.7258067 1.298589 
1 1 1    6   39   47 o   2.2474   0.6238   0.0379   0.0414   0.0530   0.0576   0.0217   0.0596   2.3949   0.8947   2.0999   0.8694 0.2949567 1.247508 
1 1 1    6   39   48 o   3.0620   0.6281   0.1065   0.0412   0.1227   0.0562   0.0878   0.0605   3.2965   0.8472   2.8275   0.9274 0.4690249 1.256126 
1 1 1    6   40    0 o   24.439   0.5296   6.0280   0.3653   6.0280   0.3653   6.0280   0.3653   24.439   0.7489   24.439   0.7489 0.000000 0.000000 
1 1 1    6   40    1 o   12.770   0.9190   1.6953   0.2345   1.7767   0.3329   1.6152   0.3304   13.085   1.2722   12.456   1.3264 0.6286173 1.837911 
1 1 1    6   40    2 o   13.123   0.9288   1.7891   0.2436   1.6983   0.3372   1.8882   0.3522   12.773   1.3201   13.473   1.3069 -0.7004290 1.857610 
1 1 1    6   40    3 o   17.756   0.6969   3.2230   0.2472   3.0292   0.3447   3.4282   0.3548   17.200   1.0021   18.312   0.9687 -1.111790 1.393774 
1 1 1    6   40    4 o   4.5613   1.3827   0.0245   0.2282  -0.0677   0.3192   0.1209   0.3264   4.2152   1.8745   4.9075   2.0333 -0.6922626 2.765487 
1 1 1    6   40    5 o   11.155   1.0745   1.3182   0.2383   1.4908   0.3391   1.1500   0.3348   11.915   1.4232   10.395   1.6102 1.519282 2.149025 
1 1 1    6   40    6 o   13.998   0.8442   2.0203   0.2356   1.8194   0.3216   2.2532   0.3462   13.242   1.2143   14.754   1.1732 -1.512069 1.688468 
1 1 1    6   40    7 o   13.401   0.8894   1.8890   0.2341   1.7562   0.3587   1.9875   0.3089   12.929   1.3873   13.873   1.1132 -0.9445000 1.778710 
1 1 1    6   40    8 o   8.8568   1.1815   0.8659   0.2016   0.8648   0.2884   0.8669   0.2819   8.8425   1.6909   8.8711   1.6505 -0.2866268E-01 2.362911 
1 1 1    6   40    9 o   3.8448   1.2193  -0.0880   0.1956  -0.1536   0.2735  -0.0194   0.2798   3.6122   1.6568   4.0774   1.7895 -0.4652135 2.438696 
1 1 1    6   40   10 o   12.180   0.8430   1.5513   0.2039   1.6013   0.2758   1.4910   0.3030   12.431   1.1093   11.930   1.2697 0.5002937 1.685994 
1 1 1    6   40   11 o   10.739   0.8851   1.2080   0.1900   1.2732   0.2714   1.1454   0.2659   11.031   1.2304   10.447   1.2727 0.5842476 1.770177 
1 1 1    6   40   12 o   6.7989   1.3032   0.5293   0.1844   0.4143   0.2600   0.6457   0.2617   6.0583   1.9179   7.5395   1.7649 -1.481199 2.606395 
1 1 1    6   40   13 o   3.0467   1.0325  -0.3099   0.1795  -0.2909   0.2530  -0.3291   0.2547   3.0815   1.4722   3.0118   1.4480 0.6967115E-01 2.064961 
1 1 1    6   40   14 o   6.3598   1.3255   0.4619   0.1800   0.5265   0.2661   0.4074   0.2444   6.7357   1.8954   5.9838   1.8533 0.7519422 2.650902 
1 1 1    6   40   15 o   12.629   0.7030   1.6474   0.1772   1.4994   0.2445   1.8110   0.2570   12.024   1.0168   13.235   0.9711 -1.211061 1.406000 
1 1 1    6   40   16 o   19.024   0.4833   3.6834   0.1839   3.5908   0.2592   3.7772   0.2608   18.780   0.6902   19.268   0.6769 -0.4878788 0.9666855 
1 1 1    6   40   17 o   6.6918   1.2010   0.5188   0.1612   0.5421   0.2228   0.4932   0.2335   6.8746   1.6410   6.5089   1.7539 0.3657403 2.401901 
1 1 1    6   40   18 o   13.790   0.5783   1.9574   0.1594   2.0098   0.2241   1.9037   0.2268   13.984   0.8014   13.595   0.8340 0.3892479 1.156643 
1 1 1    6   40   19 o   8.4765   0.9403   0.7934   0.1515   0.5970   0.2127   0.9957   0.2159   7.2458   1.5168   9.7072   1.1119 -2.461403 1.880671 
1 1 1    6   40   20 o   3.8488   1.1309   0.0696   0.1460  -0.0102   0.2059   0.1504   0.2071   3.4708   1.5290   4.2268   1.6668 -0.7559433 2.261839 
1 1 1    6   40   21 o   4.1621   1.1488   0.1463   0.1398   0.0891   0.1962   0.2052   0.1992   3.8318   1.5814   4.4925   1.6667 -0.6606908 2.297529 
1 1 1    6   40   22 o   5.3195   1.1650   0.3311   0.1368   0.3705   0.1976   0.2948   0.1896   5.5919   1.6534   5.0472   1.6417 0.5446563 2.329978 
1 1 1    6   40   23 o   4.2185   1.1248   0.1737   0.1314   0.1207   0.1901   0.2221   0.1819   3.9271   1.5796   4.5099   1.6017 -0.5828321 2.249590 
1 1 1    6   40   24 o   8.2744   0.7783   0.7395   0.1277   0.6406   0.1814   0.8368   0.1799   7.6790   1.1810   8.8699   1.0141 -1.190894 1.556617 
1 1 1    6   40   25 o   3.4514   1.0346   0.0517   0.1240   0.0705   0.1762   0.0331   0.1746   3.5487   1.4836   3.3541   1.4423 0.1946533 2.069101 
1 1 1    6   40   26 f   16.839   0.3678   2.8821   0.1237   2.7407   0.1696   3.0429   0.1809   16.401   0.5169   17.277   0.5234 -0.8764629 0.7356657 
1 1 1    6   40   27 o   7.4418   0.7467   0.6018   0.1108   0.5412   0.1546   0.6657   0.1588   7.0324   1.0991   7.8513   1.0110 -0.8188486 1.493396 
1 1 1    6   40   28 o   3.1331   0.9444   0.0402   0.1050   0.0754   0.1462   0.0028   0.1508   3.3036   1.3643   2.9625   1.3064 0.3410325 1.888879 
1 1 1    6   40   29 f   4.3955   1.0018   0.2362   0.1032   0.1687   0.1498   0.2973   0.1425   3.8803   1.4441   4.9107   1.3890 -1.030317 2.003664 
1 1 1    6   40   30 o   9.2939   0.4995   0.9031   0.0923   0.7879   0.1246   1.0437   0.1376   8.6311   0.7216   9.9567   0.6908 -1.325591 0.9989739 
1 1 1    6   40   31 o   4.0720   0.8411   0.1906   0.0889   0.3486   0.1222   0.0130   0.1295   5.3921   1.1661   2.7519   1.2125 2.640213 1.682217 
1 1 1    6   40   32 o   5.3706   0.8240   0.3460   0.0860   0.3424   0.1220   0.3496   0.1213   5.3345   1.1751   5.4066   1.1554 -0.7208776E-01 1.647937 
1 1 1    6   40   33 o   3.5939   0.9016   0.1518   0.0815   0.1636   0.1146   0.1397   0.1159   3.6939   1.2753   3.4940   1.2749 0.1998966 1.803235 
1 1 1    6   40   34 o   3.0335   0.8581   0.0768   0.0803   0.0357   0.1121   0.1203   0.1151   2.7311   1.1642   3.3359   1.2608 -0.6047413 1.716103 
1 1 1    6   40   35 o   5.9858   0.6485   0.3956   0.0769   0.3939   0.1020   0.3978   0.1169   6.0123   0.8482   5.9594   0.9812 0.5288410E-01 1.297017 
1 1 1    6   40   36 o   3.6194   0.8529   0.1501   0.0751   0.0929   0.1034   0.2136   0.1091   3.0679   1.1851   4.1708   1.2268 -1.102934 1.705738 
1 1 1    6   40   37 o   3.0643   0.8345   0.0903   0.0736   0.0552   0.1056   0.1234   0.1026   2.8060   1.1591   3.3226   1.2007 -0.5166152 1.668916 
1 1 1    6   40   38 o   5.2604   0.6769   0.3148   0.0686   0.3193   0.0978   0.3104   0.0962   5.2973   0.9587   5.2235   0.9560 0.7383919E-01 1.353864 
1 1 1    6   40   39 o   2.2575   0.7150  -0.0170   0.0666  -0.0048   0.0954  -0.0286   0.0931   2.3356   1.0332   2.1793   0.9887 0.1562676 1.430094 
1 1 1    6   40   40 o   5.0503   0.5755   0.2842   0.0551   0.3533   0.0773   0.2129   0.0786   5.7852   0.6684   4.3154   0.9369 1.469818 1.150918 
1 1 1    6   40   41 o   3.9812   0.6418   0.1793   0.0501   0.1492   0.0686   0.2137   0.0734   3.6018   0.9420   4.3606   0.8720 -0.7588134 1.283634 
1 1 1    6   40   42 o   2.2769   0.6524   0.0193   0.0496  -0.0324   0.0696   0.0727   0.0708   1.8516   0.8442   2.7023   0.9950 -0.8506694 1.304831 
1 1 1    6   40   43 o   2.3171   0.6494   0.0387   0.0451   0.0231   0.0628   0.0555   0.0650   2.1519   0.8917   2.4823   0.9444 -0.3303545 1.298871 
1 1 1    6   40   44 o   2.3296   0.6286   0.0438   0.0419   0.0691   0.0592   0.0185   0.0594   2.5915   0.9147   2.0678   0.8626 0.5237532 1.257237 
1 1 1    6   40   45 o   5.5345   0.3252   0.3134   0.0357   0.2603   0.0490   0.3733   0.0521   5.0286   0.4870   6.0405   0.4311 -1.011858 0.6503664 
1 1 1    6   41    0 o   3.2878   1.5275   0.0195   0.3444   0.0195   0.3444   0.0195   0.3444   3.2878   2.1602   3.2878   2.1602 0.000000 0.000000 
1 1 1    6   41    1 o   4.7948   1.3963   0.1426   0.2189   0.0418   0.3232   0.2281   0.2976   4.4921   1.9472   5.0974   2.0016 -0.6053553 2.792540 
1 1 1    6   41    2 o   7.3932   1.4407   0.6532   0.2201   0.6108   0.3248   0.6891   0.2993   7.1371   2.1215   7.6492   1.9499 -0.5120759 2.881496 
1 1 1    6   41    3 o   5.6430   1.4837   0.3219   0.2231   0.4154   0.3409   0.2519   0.2950   6.0940   2.1899   5.1919   2.0025 0.9020281 2.967430 
1 1 1    6   41    4 o   4.2636   1.2647   0.0837   0.1821   0.0651   0.2618   0.1012   0.2534   4.2122   1.7870   4.3150   1.7900 -0.1028309 2.529319 
1 1 1    6   41    5 o   4.6751   1.2691   0.1381   0.1800  -0.0527   0.2447   0.3629   0.2656   3.6565   1.6332   5.6937   1.9430 -2.037253 2.538237 
1 1 1    6   41    6 o   15.946   0.5868   2.6130   0.1869   2.6912   0.2607   2.5303   0.2682   16.204   0.8044   15.688   0.8547 0.5164289 1.173655 
1 1 1    6   41    7 f   4.6929   1.3065   0.1795   0.1797   0.1337   0.2392   0.2388   0.2722   4.3652   1.7652   5.0206   1.9265 -0.6553445 2.612926 
1 1 1    6   41    8 o   13.003   0.7087   1.7602   0.1842   1.7405   0.2632   1.7792   0.2580   12.924   1.0182   13.083   0.9860 -0.1591139 1.417397 
1 1 1    6   41    9 o   5.4863   1.2603   0.3208   0.1675   0.1603   0.2296   0.5035   0.2449   4.4317   1.7525   6.5410   1.8116 -2.109305 2.520523 
1 1 1    6   41   10 o   5.3726   1.2639   0.3257   0.1601   0.2754   0.2275   0.3751   0.2254   5.0557   1.7918   5.6894   1.7831 -0.6337109 2.527815 
1 1 1    6   41   11 o   9.0265   0.9501   0.9144   0.1610   1.0871   0.2180   0.7076   0.2386   10.167   1.0723   7.8856   1.5687 2.281748 1.900106 
1 1 1    6   41   12 o   4.2490   1.1785   0.1403   0.1500   0.2299   0.2127   0.0515   0.2116   4.7195   1.7263   3.7785   1.6048 0.9410219 2.357016 
1 1 1    6   41   13 o   5.5359   1.1887   0.3530   0.1487   0.4712   0.2100   0.2341   0.2106   6.3453   1.6424   4.7265   1.7189 1.618808 2.377450 
1 1 1    6   41   14 o   11.692   0.6618   1.4265   0.1544   1.4416   0.2268   1.4135   0.2108   11.734   0.9663   11.651   0.9045 0.8252048E-01 1.323579 
1 1 1    6   41   15 o   5.9666   1.1421   0.4198   0.1428   0.5247   0.2013   0.3138   0.2025   6.7316   1.5298   5.2015   1.6964 1.530019 2.284278 
1 1 1    6   41   16 o   5.7025   1.1349   0.3842   0.1353   0.4158   0.1896   0.3515   0.1930   5.9465   1.5709   5.4584   1.6383 0.4880867 2.269773 
1 1 1    6   41   17 o   5.9271   1.1040   0.4121   0.1336   0.3452   0.1840   0.4866   0.1942   5.4077   1.5941   6.4464   1.5277 -1.038716 2.207961 
1 1 1    6   41   18 o   4.8969   1.1252   0.2759   0.1291   0.3492   0.1817   0.2013   0.1834   5.4246   1.5797   4.3693   1.6027 1.055258 2.250361 
1 1 1    6   41   19 o   5.1079   1.1067   0.3075   0.1251   0.2539   0.1759   0.3625   0.1779   4.6980   1.5810   5.5179   1.5490 -0.8198557 2.213402 
1 1 1    6   41   20 o   3.7503   1.0496   0.1016   0.1220   0.0065   0.1720   0.1980   0.1730   3.2134   1.4067   4.2873   1.5582 -1.073888 2.099199 
1 1 1    6   41   21 o   3.6326   1.0437   0.0986   0.1187   0.0809   0.1687   0.1159   0.1670   3.5397   1.4640   3.7254   1.4879 -0.1857483 2.087420 
1 1 1    6   41   22 o   10.257   0.5527   1.1003   0.1133   1.1657   0.1614   1.0368   0.1590   10.567   0.7636   9.9460   0.7991 0.6211109 1.105314 
1 1 1    6   41   23 o   4.6105   1.0395   0.2560   0.1083   0.2364   0.1546   0.2749   0.1518   4.4555   1.4826   4.7655   1.4576 -0.3100371 2.079084 
1 1 1    6   41   24 o   3.6426   0.9962   0.1298   0.1043   0.1650   0.1464   0.0936   0.1485   3.8734   1.4307   3.4117   1.3865 0.4616792 1.992320 
1 1 1    6   41   25 o   7.0545   0.6997   0.5467   0.0987   0.5544   0.1389   0.5388   0.1403   7.1132   0.9762   6.9958   1.0026 0.1174483 1.399348 
1 1 1    6   41   26 f   2.7362   0.8566  -0.0295   0.0983   0.0776   0.1371  -0.1429   0.1411   3.1907   1.3198   2.2817   1.0923 0.9090335 1.713138 
1 1 1    6   41   27 o   5.3012   0.8763   0.3459   0.0920   0.4060   0.1293   0.2845   0.1308   5.8538   1.1456   4.7487   1.3264 1.105111 1.752602 
1 1 1    6   41   28 o   2.8145   0.8610   0.0300   0.0891   0.0130   0.1251   0.0476   0.1271   2.7145   1.1939   2.9146   1.2410 -0.2001402 1.721995 
1 1 1    6   41   29 o   4.1566   0.9013   0.2147   0.0820   0.2193   0.1142   0.2098   0.1177   4.2074   1.2598   4.1058   1.2892 0.1015964 1.802545 
1 1 1    6   41   30 o   5.2402   0.7851   0.3250   0.0798   0.2992   0.1126   0.3510   0.1130   4.9961   1.1502   5.4844   1.0688 -0.4882960 1.570129 
1 1 1    6   41   31 o   7.4982   0.4838   0.5960   0.0719   0.5024   0.1004   0.6946   0.1030   6.8629   0.7314   8.1334   0.6334 -1.270414 0.9675761 
1 1 1    6   41   32 o   2.5564   0.7821   0.0173   0.0735   0.0336   0.1064   0.0024   0.1015   2.6712   1.1365   2.4416   1.0747 0.2295618 1.564193 
1 1 1    6   41   33 o   2.3817   0.7473  -0.0135   0.0723   0.0285   0.1023  -0.0555   0.1023   2.6036   1.1112   2.1598   0.9995 0.4437101 1.494561 
1 1 1    6   41   34 o   3.2525   0.8089   0.1049   0.0698   0.0351   0.0948   0.1874   0.1031   2.5790   1.0837   3.9260   1.2011 -1.347022 1.617737 
1 1 1    6   41   35 o   2.2301   0.7026  -0.0258   0.0655   0.0286   0.0939  -0.0775   0.0916   2.5262   1.0708   1.9340   0.9099 0.5922004 1.405178 
1 1 1    6   41   36 o   3.7361   0.7617   0.1651   0.0602   0.1791   0.0848   0.1509   0.0855   3.8950   1.0604   3.5771   1.0937 0.3179188 1.523381 
1 1 1    6   41   37 o   2.5948   0.7245   0.0376   0.0590  -0.0192   0.0796   0.1069   0.0880   2.0651   0.9268   3.1245   1.1137 -1.059377 1.448906 
1 1 1    6   41   38 o   2.2038   0.6769  -0.0035   0.0575   0.0375   0.0790  -0.0497   0.0839   2.4487   1.0059   1.9589   0.9059 0.4897903 1.353724 
1 1 1    6   41   39 o   5.0494   0.4831   0.2685   0.0486   0.2376   0.0665   0.3040   0.0712   4.7305   0.7029   5.3683   0.6628 -0.6377602 0.9661240 
1 1 1    6   41   40 o   3.0692   0.6611   0.1070   0.0483   0.1532   0.0639   0.0452   0.0739   3.6746   0.8794   2.4638   0.9874 1.210794 1.322262 
1 1 1    6   41   41 o   3.3864   0.6424   0.1310   0.0449   0.1541   0.0635   0.1079   0.0635   3.6874   0.8738   3.0854   0.9420 0.6019585 1.284881 
1 1 1    6   41   42 o   2.5293   0.6575   0.0619   0.0439   0.0538   0.0625   0.0697   0.0617   2.4442   0.9273   2.6144   0.9325 -0.1701827 1.315055 
1 1 1    6   41   43 o   2.4367   0.6361   0.0565   0.0409   0.0561   0.0581   0.0569   0.0577   2.4336   0.9005   2.4399   0.8987 -0.6267071E-02 1.272215 
1 1 1    6   42    0 o   14.409   0.5079   2.1199   0.2059   2.1199   0.2059   2.1199   0.2059   14.409   0.7183   14.409   0.7183 0.000000 0.000000 
1 1 1    6   42    1 o   10.562   0.6960   1.1741   0.1466   1.0665   0.2062   1.2839   0.2084   10.050   1.0259   11.073   0.9408 -1.023210 1.392009 
1 1 1    6   42    2 o   10.717   0.7472   1.2120   0.1598   1.1491   0.2167   1.2868   0.2364   10.423   1.0397   11.010   1.0736 -0.5869617 1.494485 
1 1 1    6   42    3 o   8.6385   0.9103   0.8111   0.1571   0.7822   0.2155   0.8439   0.2293   8.4840   1.2703   8.7930   1.3041 -0.3090267 1.820506 
1 1 1    6   42    4 o   16.358   0.5120   2.7507   0.1675   2.6489   0.2340   2.8573   0.2397   16.045   0.7293   16.671   0.7188 -0.6258678 1.024032 
1 1 1    6   42    5 o   9.7960   0.7597   1.0238   0.1482   1.1006   0.2070   0.9430   0.2124   10.206   1.0141   9.3859   1.1313 0.8201141 1.519318 
1 1 1    6   42    6 o   11.112   0.6629   1.2955   0.1472   1.3002   0.2037   1.2903   0.2128   11.146   0.9139   11.077   0.9604 0.6824493E-01 1.325772 
1 1 1    6   42    7 o   4.6707   1.1729   0.1949   0.1527   0.0042   0.2094   0.4112   0.2231   3.5193   1.5463   5.8221   1.7638 -2.302725 2.345700 
1 1 1    6   42    8 o   8.6374   0.8546   0.8091   0.1476   0.8154   0.2119   0.8031   0.2056   8.6621   1.2232   8.6127   1.1936 0.4936123E-01 1.709103 
1 1 1    6   42    9 o   3.8651   1.0977   0.0717   0.1444  -0.1264   0.2141   0.2369   0.1955   3.0955   1.4377   4.6347   1.6592 -1.539252 2.195467 
1 1 1    6   42   10 o   5.0027   1.1389   0.2894   0.1339   0.1940   0.1902   0.3832   0.1885   4.3416   1.6250   5.6638   1.5962 -1.322211 2.277792 
1 1 1    6   42   11 o   3.4376   1.0544   0.0038   0.1390   0.1021   0.1927  -0.1029   0.2007   3.8267   1.5712   3.0486   1.4067 0.7780800 2.108838 
1 1 1    6   42   12 o   3.8298   1.0935   0.0925   0.1384   0.2076   0.1845  -0.0559   0.2095   4.3926   1.6077   3.2670   1.4826 1.125603 2.186932 
1 1 1    6   42   13 o   6.8688   0.9553   0.5449   0.1276   0.6561   0.1771   0.4249   0.1840   7.7748   1.1388   5.9628   1.5342 1.811999 1.910688 
1 1 1    6   42   14 f   10.986   0.5811   1.2562   0.1274   1.1629   0.1730   1.3666   0.1882   10.544   0.8204   11.428   0.8232 -0.8845263 1.162223 
1 1 1    6   42   15 o   3.1657   0.9858  -0.0195   0.1241  -0.1051   0.1713   0.0749   0.1799   2.7615   1.2840   3.5699   1.4961 -0.8083897 1.971514 
1 1 1    6   42   16 o   5.2484   1.0525   0.3328   0.1156   0.3146   0.1630   0.3513   0.1641   5.1020   1.4993   5.3948   1.4776 -0.2928190 2.105091 
1 1 1    6   42   17 o   3.5353   0.9904   0.0930   0.1108   0.1830   0.1514  -0.0108   0.1626   4.0560   1.4593   3.0146   1.3394 1.041427 1.980760 
1 1 1    6   42   18 o   12.960   0.4275   1.7279   0.1107   1.8489   0.1617   1.6215   0.1517   13.386   0.6041   12.535   0.6052 0.8510866 0.8550942 
1 1 1    6   42   19 o   12.016   0.4417   1.4908   0.1059   1.4055   0.1439   1.5914   0.1564   11.648   0.6178   12.385   0.6314 -0.7369089 0.8834181 
1 1 1    6   42   20 o   3.1167   0.9307   0.0560   0.0997   0.0633   0.1390   0.0484   0.1431   3.1439   1.3161   3.0895   1.3162 0.5443358E-01 1.861332 
1 1 1    6   42   21 o   9.3361   0.5147   0.9225   0.0960   0.9775   0.1369   0.8692   0.1347   9.6217   0.7114   9.0505   0.7440 0.5712280 1.029415 
1 1 1    6   42   22 o   3.0653   0.8883   0.0491   0.0929  -0.0471   0.1291   0.1523   0.1338   2.4840   1.1389   3.6466   1.3634 -1.162595 1.776542 
1 1 1    6   42   23 o   2.9438   0.8637   0.0288   0.0908   0.1451   0.1303  -0.0813   0.1267   3.5697   1.3431   2.3178   1.0861 1.251882 1.727339 
1 1 1    6   42   24 o   5.6697   0.7923   0.3797   0.0866   0.3965   0.1230   0.3632   0.1220   5.8142   1.0981   5.5252   1.1425 0.2890177 1.584689 
1 1 1    6   42   25 o   5.6514   0.7445   0.3709   0.0816   0.4440   0.1151   0.2974   0.1156   6.3456   0.9072   4.9572   1.1807 1.388456 1.488998 
1 1 1    6   42   26 o   3.7677   0.9084   0.1692   0.0836   0.1242   0.1167   0.2165   0.1197   3.3725   1.2711   4.1630   1.2982 -0.7905164 1.816832 
1 1 1    6   42   27 o   2.5250   0.7750  -0.0063   0.0767  -0.0815   0.1079   0.0705   0.1091   2.1157   0.9934   2.9344   1.1898 -0.8186505 1.549986 
1 1 1    6   42   28 o   11.191   0.3783   1.2906   0.0834   1.3353   0.1305   1.2597   0.1084   11.323   0.5764   11.059   0.4901 0.2641277 0.7565599 
1 1 1    6   42   29 o   3.1293   0.8577   0.0778   0.0803   0.0075   0.1071   0.1680   0.1213   2.5248   1.1077   3.7338   1.3098 -1.208956 1.715347 
1 1 1    6   42   30 o   6.9224   0.4860   0.5066   0.0672   0.5281   0.0977   0.4872   0.0927   7.0597   0.6917   6.7852   0.6830 0.2744694 0.9720889 
1 1 1    6   42   31 o   2.9476   0.7796   0.0603   0.0699  -0.0354   0.0967   0.1648   0.1011   2.1893   0.9973   3.7059   1.1985 -1.516536 1.559167 
1 1 1    6   42   32 o   6.4296   0.4738   0.4369   0.0606   0.4884   0.0866   0.3873   0.0849   6.8189   0.6353   6.0402   0.7030 0.7787628 0.9475483 
1 1 1    6   42   33 o   3.2294   0.7860   0.1178   0.0615   0.1171   0.0858   0.1185   0.0882   3.2200   1.1044   3.2389   1.1188 -0.1885176E-01 1.572045 
1 1 1    6   42   34 o   3.4607   0.7385   0.1394   0.0557   0.1206   0.0786   0.1582   0.0789   3.2461   1.0572   3.6754   1.0313 -0.4292698 1.476944 
1 1 1    6   42   35 o   2.8228   0.7121   0.0831   0.0510   0.0702   0.0718   0.0962   0.0724   2.6838   0.9995   2.9617   1.0146 -0.2779586 1.424280 
1 1 1    6   42   36 o   2.5061   0.6637   0.0457   0.0490   0.1029   0.0700  -0.0095   0.0687   3.0325   0.9972   1.9796   0.8761 1.052848 1.327372 
1 1 1    6   42   37 o   2.2331   0.6476   0.0275   0.0467   0.0445   0.0652   0.0095   0.0669   2.3746   0.9354   2.0915   0.8958 0.2831531 1.295140 
1 1 1    6   42   38 o   2.4892   0.6537   0.0588   0.0434   0.0622   0.0606   0.0552   0.0622   2.5219   0.9218   2.4565   0.9271 0.6536913E-01 1.307397 
1 1 1    6   42   39 o   2.5693   0.6396   0.0679   0.0409   0.0690   0.0569   0.0666   0.0589   2.5779   0.8981   2.5607   0.9110 0.1713967E-01 1.279210 
1 1 1    6   42   40 o   2.9997   0.6030   0.1012   0.0379   0.1059   0.0528   0.0962   0.0544   3.0681   0.8378   2.9313   0.8676 0.1367841 1.206080 
1 1 1    6   43    0 o   3.6743   1.3200   0.2256   0.1699   0.2256   0.1699   0.2256   0.1699   3.6743   1.8667   3.6743   1.8667 0.000000 0.000000 
1 1 1    6   43    1 o   6.4061   0.9385   0.4773   0.1183   0.5913   0.1659   0.3594   0.1688   7.3541   1.1278   5.4580   1.5003 1.896109 1.876935 
1 1 1    6   43    2 o   7.8442   0.7452   0.6664   0.1167   0.6878   0.1628   0.6438   0.1674   7.9933   1.0186   7.6950   1.0880 0.2983050 1.490352 
1 1 1    6   43    3 f   4.8689   1.0788   0.2841   0.1173   0.2501   0.1646   0.3192   0.1673   4.6011   1.5294   5.1368   1.5219 -0.5357194 2.157551 
1 1 1    6   43    4 o   4.7356   1.0803   0.2667   0.1172   0.2270   0.1628   0.3093   0.1687   4.4229   1.5207   5.0482   1.5348 -0.6252055 2.160646 
1 1 1    6   43    5 o   3.9820   1.0604   0.1633   0.1160   0.1272   0.1655   0.1981   0.1625   3.7557   1.4871   4.2083   1.5121 -0.4525685 2.120846 
1 1 1    6   43    6 o   5.4237   1.0224   0.3571   0.1168   0.2502   0.1665   0.4609   0.1640   4.5816   1.5381   6.2659   1.3475 -1.684340 2.044890 
1 1 1    6   43    7 o   4.0424   1.0776   0.1742   0.1191   0.1891   0.1625   0.1569   0.1750   4.1281   1.5090   3.9568   1.5388 0.1713099 2.155205 
1 1 1    6   43    8 o   7.2252   0.8848   0.6054   0.1221   0.6637   0.1628   0.5305   0.1846   7.8007   1.0437   6.6497   1.4291 1.150964 1.769589 
1 1 1    6   43    9 o   4.6770   1.0775   0.2682   0.1168   0.3042   0.1622   0.2295   0.1685   4.9636   1.5042   4.3905   1.5432 0.5730572 2.155040 
1 1 1    6   43   10 o   2.8486   0.8996  -0.0747   0.1126  -0.2304   0.1578   0.0869   0.1608   2.2467   1.0941   3.4505   1.4282 -1.203760 1.799110 
1 1 1    6   43   11 o   9.2513   0.6238   0.9153   0.1142   1.0963   0.1665   0.7544   0.1570   10.156   0.8198   8.3470   0.9406 1.808742 1.247697 
1 1 1    6   43   12 o   6.2683   0.8623   0.4579   0.1057   0.5034   0.1472   0.4096   0.1517   6.7101   1.0970   5.8265   1.3307 0.8835559 1.724561 
1 1 1    6   43   13 o   5.2402   1.0547   0.3486   0.1155   0.3760   0.1712   0.3258   0.1565   5.4086   1.5202   5.0718   1.4624 0.3367701 2.109428 
1 1 1    6   43   14 o   2.8741   0.9022   0.0022   0.1039   0.0067   0.1453  -0.0026   0.1486   2.8827   1.2753   2.8656   1.2765 0.1705050E-01 1.804395 
1 1 1    6   43   15 o   6.6027   0.7600   0.4978   0.0981   0.4647   0.1375   0.5322   0.1402   6.3083   1.1304   6.8971   1.0162 -0.5887175 1.520044 
1 1 1    6   43   16 o   4.9766   0.9628   0.3160   0.0989   0.3375   0.1359   0.2918   0.1442   5.2004   1.3073   4.7528   1.4139 0.4476314 1.925631 
1 1 1    6   43   17 o   7.8791   0.6057   0.6789   0.0952   0.7263   0.1336   0.6302   0.1356   8.1890   0.8158   7.5692   0.8954 0.6198101 1.211312 
1 1 1    6   43   18 o   2.9470   0.8880   0.0488   0.0919   0.0394   0.1249   0.0599   0.1355   2.8530   1.2231   3.0410   1.2877 -0.1879234 1.776003 
1 1 1    6   43   19 o   3.5928   0.9323   0.1454   0.0890   0.1013   0.1223   0.1950   0.1298   3.2251   1.2778   3.9605   1.3581 -0.7354012 1.864696 
1 1 1    6   43   20 o   5.5693   0.7791   0.3623   0.0848   0.2434   0.1161   0.4980   0.1241   4.4307   1.2541   6.7078   0.9249 -2.277058 1.558229 
1 1 1    6   43   21 o   2.9005   0.8595   0.0547   0.0839   0.0472   0.1156   0.0632   0.1219   2.8283   1.1928   2.9727   1.2379 -0.1444519 1.719063 
1 1 1    6   43   22 o   3.1976   0.8556   0.0905   0.0808   0.0065   0.1133   0.1777   0.1154   2.5771   1.1347   3.8182   1.2808 -1.241046 1.711177 
1 1 1    6   43   23 f   4.6480   0.8095   0.2587   0.0748   0.2834   0.1090   0.2366   0.1029   4.8660   1.1389   4.4301   1.1507 0.4359097 1.619010 
1 1 1    6   43   24 o   3.0892   0.8387   0.0957   0.0729   0.1000   0.1036   0.0914   0.1026   3.1268   1.1919   3.0516   1.1802 0.7515955E-01 1.677359 
1 1 1    6   43   25 o   3.6794   0.7244   0.1308   0.0758  -0.0782   0.1110   0.3129   0.1036   2.1641   1.0146   5.1948   1.0342 -3.030709 1.448815 
1 1 1    6   43   26 o   4.3452   0.8334   0.2280   0.0745   0.1981   0.1022   0.2618   0.1088   4.0387   1.1876   4.6517   1.1695 -0.6130576 1.666776 
1 1 1    6   43   27 f   2.6692   0.7893   0.0363   0.0715  -0.0005   0.0994   0.0758   0.1030   2.4032   1.0601   2.9352   1.1696 -0.5320096 1.578503 
1 1 1    6   43   28 o   2.9644   0.8178   0.0824   0.0694   0.0782   0.0914   0.0883   0.1065   2.8799   1.1139   3.0490   1.1976 -0.1691580 1.635549 
1 1 1    6   43   29 o   3.1675   0.7758   0.1101   0.0614   0.1448   0.0866   0.0751   0.0870   3.5092   1.1064   2.8257   1.0878 0.6834426 1.551581 
1 1 1    6   43   30 o   2.3161   0.7009   0.0154   0.0580   0.0029   0.0835   0.0270   0.0805   2.2496   0.9826   2.3827   0.9999 -0.1331229 1.401892 
1 1 1    6   43   31 o   2.0475   0.6373  -0.0278   0.0542   0.0381   0.0766  -0.0937   0.0767   2.4302   0.9931   1.6648   0.7989 0.7653521 1.274602 
1 1 1    6   43   32 o   2.9762   0.6994   0.0956   0.0502   0.1310   0.0715   0.0611   0.0706   3.3689   0.9939   2.5835   0.9843 0.7854097 1.398786 
1 1 1    6   43   33 o   2.8349   0.6697   0.0824   0.0477   0.1296   0.0675   0.0356   0.0673   3.3567   0.9581   2.3131   0.9360 1.043633 1.339419 
1 1 1    6   43   34 f   2.1904   0.6517   0.0187   0.0486   0.0092   0.0683   0.0285   0.0693   2.1072   0.9039   2.2736   0.9391 -0.1664717 1.303404 
1 1 1    6   43   35 o   2.6417   0.6716   0.0708   0.0454   0.0781   0.0637   0.0632   0.0647   2.7218   0.9498   2.5617   0.9498 0.1601000 1.343256 
1 1 1    6   43   36 o   1.8420   0.5816  -0.0166   0.0439  -0.0033   0.0625  -0.0295   0.0618   1.9361   0.8478   1.7479   0.7964 0.1882356 1.163152 
1 1 1    6   43   37 o   1.9178   0.5810  -0.0006   0.0411   0.0287   0.0584  -0.0295   0.0580   2.1482   0.8706   1.6875   0.7696 0.4607600 1.161980 
1 1 1    6   44    0 o   3.2656   1.1817   0.1849   0.1367   0.1849   0.1367   0.1849   0.1367   3.2656   1.6711   3.2656   1.6711 0.000000 0.000000 
1 1 1    6   44    1 o   3.5596   0.9642   0.1364   0.0974   0.1754   0.1380   0.0978   0.1374   3.8295   1.3918   3.2897   1.3346 0.5397441 1.928305 
1 1 1    6   44    2 o   3.3121   0.9405   0.1032   0.0952   0.1176   0.1342   0.0887   0.1352   3.4025   1.3417   3.2217   1.3182 0.1808023 1.880917 
1 1 1    6   44    3 o   4.5239   0.9295   0.2552   0.0934   0.3453   0.1329   0.1672   0.1314   5.2962   1.2692   3.7517   1.3583 1.544461 1.859012 
1 1 1    6   44    4 o   8.5928   0.5408   0.7914   0.0929   0.7959   0.1298   0.7867   0.1330   8.6273   0.7521   8.5583   0.7773 0.6901741E-01 1.081608 
1 1 1    6   44    5 o   3.9161   0.9632   0.1879   0.0944   0.2358   0.1323   0.1383   0.1348   4.3021   1.3689   3.5302   1.3554 0.7718542 1.926369 
1 1 1    6   44    6 o   5.8677   0.8225   0.4109   0.0931   0.3945   0.1322   0.4271   0.1311   5.7229   1.1937   6.0124   1.1319 -0.2894950 1.645064 
1 1 1    6   44    7 o   2.9731   0.8923   0.0525   0.0926   0.0717   0.1301   0.0328   0.1319   3.0766   1.2797   2.8696   1.2439 0.2069192 1.784627 
1 1 1    6   44    8 o   7.0269   0.6533   0.5453   0.0909   0.4550   0.1257   0.6445   0.1317   6.3697   0.9865   7.6841   0.8568 -1.314388 1.306619 
1 1 1    6   44    9 o   7.2449   0.6315   0.5783   0.0912   0.5980   0.1255   0.5564   0.1327   7.4083   0.8473   7.0816   0.9366 0.3266873 1.262968 
1 1 1    6   44   10 o   3.7340   0.9425   0.1661   0.0898   0.1349   0.1266   0.1977   0.1274   3.4832   1.3203   3.9847   1.3455 -0.5014234 1.885051 
1 1 1    6   44   11 o   3.0824   0.8940   0.0545   0.0934  -0.0358   0.1293   0.1532   0.1352   2.5241   1.1506   3.6406   1.3686 -1.116484 1.788029 
1 1 1    6   44   12 o   6.5032   0.6830   0.4721   0.0887   0.4424   0.1245   0.5027   0.1264   6.2773   0.9916   6.7290   0.9396 -0.4516988 1.366060 
1 1 1    6   44   13 o   6.4251   0.7143   0.4641   0.0915   0.4822   0.1356   0.4489   0.1240   6.5178   1.0404   6.3324   0.9790 0.1854029 1.428623 
1 1 1    6   44   14 o   3.9468   0.9456   0.1934   0.0888   0.2010   0.1173   0.1833   0.1359   4.0267   1.2897   3.8670   1.3832 0.1597309 1.891203 
1 1 1    6   44   15 o   4.6816   0.8576   0.2703   0.0834   0.1912   0.1183   0.3487   0.1177   3.9372   1.2966   5.4260   1.1228 -1.488807 1.715174 
1 1 1    6   44   16 o   7.1045   0.5975   0.5470   0.0846   0.5196   0.1137   0.5808   0.1265   6.9231   0.8214   7.2860   0.8681 -0.3629165 1.195092 
1 1 1    6   44   17 o   2.8233   0.8353   0.0482   0.0799   0.0178   0.1140   0.0775   0.1119   2.6446   1.1517   3.0019   1.2101 -0.3573174 1.670522 
1 1 1    6   44   18 o   3.7178   0.8580   0.1667   0.0741   0.1421   0.1089   0.1878   0.1011   3.4991   1.2399   3.9365   1.1862 -0.4373040 1.715936 
1 1 1    6   44   19 o   3.3416   0.8379   0.1224   0.0724   0.1713   0.1026   0.0739   0.1021   3.7680   1.2060   2.9152   1.1637 0.8527458 1.675892 
1 1 1    6   44   20 o   2.3709   0.7582  -0.0288   0.0770  -0.0027   0.1144  -0.0504   0.1042   2.5382   1.1261   2.2036   1.0155 0.3345466 1.516364 
1 1 1    6   44   21 f   4.6019   0.7819   0.2533   0.0714   0.2166   0.1023   0.2882   0.0997   4.2264   1.1711   4.9774   1.0361 -0.7509680 1.563709 
1 1 1    6   44   22 o   2.5753   0.7667  -0.0030   0.0750  -0.1129   0.1070   0.1030   0.1050   1.9928   0.9533   3.1579   1.2011 -1.165081 1.533459 
1 1 1    6   44   23 o   5.7520   0.6479   0.3703   0.0714   0.2912   0.0994   0.4544   0.1025   5.0107   1.0276   6.4933   0.7894 -1.482548 1.295810 
1 1 1    6   44   24 o   3.8257   0.8465   0.1767   0.0718   0.1853   0.1041   0.1689   0.0992   3.9035   1.2096   3.7478   1.1845 0.1557145 1.692982 
1 1 1    6   44   25 o   3.9198   0.7915   0.1843   0.0655   0.2044   0.0908   0.1625   0.0946   4.1510   1.0826   3.6886   1.1549 0.4623919 1.582981 
1 1 1    6   44   26 o   3.1426   0.7823   0.1081   0.0612   0.0921   0.0841   0.1262   0.0893   2.9669   1.0856   3.3182   1.1265 -0.3513033 1.564518 
1 1 1    6   44   27 o   2.8748   0.7280   0.0717   0.0620   0.1496   0.0819  -0.0324   0.0947   3.5698   1.0665   2.1799   0.9913 1.389929 1.456019 
1 1 1    6   44   28 o   2.7679   0.7318   0.0751   0.0546   0.0687   0.0761   0.0819   0.0783   2.6971   1.0231   2.8387   1.0465 -0.1415615 1.463568 
1 1 1    6   44   29 o   2.9613   0.7201   0.0939   0.0522   0.0695   0.0722   0.1206   0.0756   2.6796   1.0015   3.2431   1.0350 -0.5634580 1.440214 
1 1 1    6   44   30 o   4.4974   0.5768   0.2226   0.0506   0.2407   0.0708   0.2038   0.0722   4.7438   0.7465   4.2509   0.8796 0.4928708 1.153670 
1 1 1    6   44   31 o   2.0253   0.6281  -0.0036   0.0488  -0.0084   0.0694   0.0011   0.0687   1.9977   0.8829   2.0529   0.8937 -0.5515671E-01 1.256278 
1 1 1    6   44   32 o   2.9492   0.6172   0.0890   0.0449   0.1625   0.0639   0.0170   0.0632   3.7941   0.8611   2.1042   0.8845 1.689870 1.234476 
1 1 1    6   44   33 o   1.7110   0.5579  -0.0399   0.0446  -0.0251   0.0630  -0.0548   0.0631   1.7947   0.8140   1.6273   0.7633 0.1674240 1.115864 
1 1 1    6   44   34 o   2.5139   0.7777   0.0075   0.0743   0.0239   0.1099  -0.0063   0.1007   2.6432   1.1405   2.3845   1.0575 0.2587492 1.555344 
1 1 1    6   45    0 o   7.3253   0.5385   0.5725   0.1094   0.5725   0.1094   0.5725   0.1094   7.3253   0.7615   7.3253   0.7615 0.000000 0.000000 
1 1 1    6   45    1 o   2.6969   0.8180   0.0302   0.0791   0.0321   0.1106   0.0283   0.1132   2.6979   1.1536   2.6959   1.1602 0.1923084E-02 1.636080 
1 1 1    6   45    2 o   3.9321   0.8537   0.1843   0.0777   0.1099   0.1090   0.2613   0.1108   3.2300   1.2249   4.6343   1.1894 -1.404261 1.707368 
1 1 1    6   45    3 o   4.8989   0.7966   0.2859   0.0765   0.2731   0.1065   0.2996   0.1099   4.7795   1.1301   5.0183   1.1232 -0.2387266 1.593290 
1 1 1    6   45    4 o   4.8796   0.7948   0.2829   0.0764   0.2295   0.1056   0.3418   0.1108   4.3435   1.1835   5.4156   1.0611 -1.072176 1.589539 
1 1 1    6   45    5 o   9.0228   0.4149   0.8499   0.0748   0.8779   0.1046   0.8207   0.1069   9.1855   0.5695   8.8602   0.6035 0.3253860 0.8297238 
1 1 1    6   45    6 o   4.7495   0.8153   0.2728   0.0769   0.2436   0.1110   0.2998   0.1068   4.4574   1.2130   5.0416   1.0897 -0.5841889 1.630586 
1 1 1    6   45    7 o   4.0028   0.8510   0.1952   0.0746   0.2282   0.1049   0.1615   0.1060   4.3336   1.1794   3.6721   1.2272 0.6614254 1.702059 
1 1 1    6   45    8 o   2.9823   0.8368   0.0804   0.0743   0.0809   0.1047   0.0800   0.1054   2.9832   1.1821   2.9814   1.1848 0.1776457E-02 1.673685 
1 1 1    6   45    9 o   5.3917   0.7215   0.3316   0.0759   0.2748   0.1046   0.3947   0.1102   4.8104   1.1094   5.9730   0.9228 -1.162679 1.442968 
1 1 1    6   45   10 f   5.9609   0.6274   0.3940   0.0724   0.3343   0.1012   0.4569   0.1037   5.4154   0.9691   6.5064   0.7972 -1.090999 1.254894 
1 1 1    6   45   11 o   6.2456   0.6154   0.4355   0.0727   0.3265   0.1026   0.5456   0.1030   5.3321   0.9986   7.1592   0.7195 -1.827027 1.230793 
1 1 1    6   45   12 o   3.1209   0.8329   0.0988   0.0723   0.0673   0.1032   0.1292   0.1012   2.8728   1.1605   3.3689   1.1950 -0.4961357 1.665751 
1 1 1    6   45   13 o   2.3956   0.7512  -0.0063   0.0718   0.0115   0.1017  -0.0239   0.1013   2.4944   1.0869   2.2969   1.0373 0.1974792 1.502437 
1 1 1    6   45   14 o   2.6992   0.8011   0.0410   0.0735   0.0585   0.1012   0.0215   0.1070   2.7949   1.1415   2.6035   1.1244 0.1913536 1.602251 
1 1 1    6   45   15 o   3.5468   0.8393   0.1486   0.0705   0.1645   0.0971   0.1309   0.1024   3.7060   1.1720   3.3875   1.2018 0.3184619 1.678604 
1 1 1    6   45   16 o   3.8791   0.8777   0.1793   0.0779   0.1365   0.1053   0.2311   0.1159   3.4433   1.2192   4.3148   1.2630 -0.8715644 1.755476 
1 1 1    6   45   17 o   2.4372   0.7697  -0.0122   0.0767  -0.0308   0.1073   0.0072   0.1096   2.3279   1.0576   2.5464   1.1186 -0.2185485 1.539477 
1 1 1    6   45   18 o   2.3566   0.7497  -0.0280   0.0748  -0.0702   0.1027   0.0197   0.1091   2.1010   0.9834   2.6122   1.1319 -0.5111899 1.499417 
1 1 1    6   45   19 o   5.3345   0.7464   0.3309   0.0759   0.3275   0.0991   0.3357   0.1180   5.3660   0.9579   5.3031   1.1448 0.6288147E-01 1.492732 
1 1 1    6   45   20 o   2.7291   0.7852   0.0242   0.0749   0.1252   0.1059  -0.0768   0.1059   3.3469   1.2189   2.1113   0.9900 1.235587 1.570328 
1 1 1    6   45   21 o   5.6435   0.5956   0.3468   0.0670   0.3117   0.0939   0.3832   0.0955   5.3309   0.8807   5.9560   0.8021 -0.6250615 1.191195 
1 1 1    6   45   22 o   3.6454   0.7650   0.1528   0.0629   0.0925   0.0870   0.2186   0.0909   2.9846   1.1028   4.3061   1.0607 -1.321529 1.530098 
1 1 1    6   45   23 o   7.5837   0.3843   0.5968   0.0579   0.5921   0.0868   0.6005   0.0776   7.5405   0.5758   7.6268   0.5090 -0.8629751E-01 0.7685315 
1 1 1    6   45   24 o   2.4918   0.6972   0.0391   0.0548   0.0877   0.0767  -0.0116   0.0783   2.8897   1.0389   2.0938   0.9300 0.7958772 1.394362 
1 1 1    6   45   25 o   2.1017   0.6515  -0.0038   0.0528  -0.0204   0.0746   0.0128   0.0746   1.9910   0.8951   2.2124   0.9468 -0.2214532 1.302960 
1 1 1    6   45   26 o   2.2351   0.6672   0.0194   0.0507   0.0181   0.0670   0.0212   0.0777   2.1608   0.9096   2.3094   0.9763 -0.1485500 1.334408 
1 1 1    6   45   27 o   3.1052   0.6560   0.1084   0.0459   0.0679   0.0657   0.1469   0.0641   2.6198   0.9596   3.5905   0.8948 -0.9706154 1.312091 
1 1 1    6   45   28 o   2.3744   0.6596   0.0449   0.0458   0.0424   0.0652   0.0473   0.0643   2.3549   0.9330   2.3939   0.9327 -0.3903961E-01 1.319266 
1 1 1    6   45   29 o   2.0854   0.6166   0.0180   0.0431   0.0244   0.0615   0.0117   0.0604   2.1475   0.8855   2.0234   0.8584 0.1240504 1.233282 
1 1 1    6   45   30 o   2.4338   0.6403   0.0503   0.0426   0.0238   0.0574   0.0827   0.0636   2.0915   0.8579   2.7761   0.9508 -0.6845946 1.280683 
1 1 1    6   46    0 o   2.7722   1.0428   0.1300   0.1094   0.1300   0.1094   0.1300   0.1094   2.7722   1.4747   2.7722   1.4747 0.000000 0.000000 
1 1 1    6   46    1 o   2.3600   0.7601  -0.0354   0.0794  -0.0324   0.1129  -0.0383   0.1116   2.3799   1.0823   2.3401   1.0674 0.3978372E-01 1.520113 
1 1 1    6   46    2 o   3.7254   0.8509   0.1658   0.0728   0.1941   0.1045   0.1391   0.1016   3.9905   1.2068   3.4602   1.2000 0.5303459 1.701836 
1 1 1    6   46    3 o   3.2938   0.8119   0.1080   0.0713   0.0293   0.0980   0.1967   0.1040   2.5693   1.0918   4.0183   1.2019 -1.449015 1.623760 
1 1 1    6   46    4 o   4.1059   0.8172   0.2057   0.0718   0.2508   0.0985   0.1546   0.1049   4.6041   1.0862   3.6077   1.2212 0.9963360 1.634409 
1 1 1    6   46    5 o   4.2312   0.8093   0.2159   0.0703   0.2011   0.1001   0.2304   0.0988   4.0751   1.1676   4.3874   1.1211 -0.3122916 1.618698 
1 1 1    6   46    6 o   2.5483   0.7733   0.0224   0.0709   0.0093   0.1004   0.0353   0.1000   2.4698   1.0781   2.6267   1.1088 -0.1569059 1.546567 
1 1 1    6   46    7 o   7.1678   0.4872   0.5436   0.0697   0.5923   0.1002   0.4980   0.0970   7.4899   0.6686   6.8457   0.7087 0.6442451 0.9743242 
1 1 1    6   46    8 o   2.7665   0.7989   0.0541   0.0704   0.0287   0.0974   0.0818   0.1019   2.5602   1.0883   2.9728   1.1699 -0.4125569 1.597825 
1 1 1    6   46    9 o   2.6473   0.7725   0.0246   0.0721   0.1034   0.0995  -0.0626   0.1047   3.1383   1.1753   2.1563   1.0029 0.9820046 1.545035 
1 1 1    6   46   10 o   4.1272   0.7970   0.2016   0.0694   0.1447   0.0951   0.2663   0.1014   3.5088   1.1627   4.7456   1.0903 -1.236851 1.593953 
1 1 1    6   46   11 o   2.0789   0.6859  -0.0652   0.0700  -0.0603   0.0975  -0.0704   0.1006   2.0830   0.9686   2.0748   0.9714 0.8188963E-02 1.371812 
1 1 1    6   46   12 o   2.3702   0.7679  -0.0412   0.0820  -0.0793   0.1292  -0.0155   0.1061   2.3500   1.1004   2.3904   1.0713 -0.4032731E-01 1.535776 
1 1 1    6   46   13 o   2.7710   0.7875   0.0556   0.0678   0.0973   0.0999   0.0200   0.0924   3.0874   1.1723   2.4545   1.0519 0.6328371 1.575069 
1 1 1    6   46   14 o   2.9150   0.7865   0.0757   0.0668   0.1261   0.0936   0.0235   0.0952   3.3243   1.1523   2.5056   1.0708 0.8187118 1.572998 
1 1 1    6   46   15 o   2.4269   0.7339   0.0201   0.0632   0.0210   0.0868   0.0192   0.0924   2.4044   1.0247   2.4494   1.0509 -0.4501796E-01 1.467776 
1 1 1    6   46   16 f   2.9134   0.7402   0.0862   0.0567   0.0491   0.0804   0.1227   0.0799   2.5566   1.0279   3.2703   1.0654 -0.7137353 1.480403 
1 1 1    6   46   17 f   5.1259   0.5394   0.2877   0.0519   0.3817   0.0749   0.2008   0.0720   6.0350   0.6204   4.2169   0.8825 1.818077 1.078731 
1 1 1    6   46   18 o   2.6380   0.7122   0.0637   0.0524   0.0525   0.0739   0.0750   0.0744   2.5285   0.9958   2.7475   1.0185 -0.2189488 1.424450 
1 1 1    6   46   19 o   4.8341   0.5238   0.2531   0.0489   0.2097   0.0684   0.2984   0.0699   4.3468   0.8163   5.3213   0.6565 -0.9745560 1.047589 
1 1 1    6   46   20 o   4.0739   0.6030   0.1864   0.0476   0.2070   0.0678   0.1665   0.0668   4.3181   0.8149   3.8296   0.8889 0.4884274 1.205902 
1 1 1    6   46   21 o   3.1119   0.7249   0.1092   0.0523   0.1134   0.0746   0.1051   0.0733   3.1603   1.0297   3.0635   1.0204 0.9682417E-01 1.449716 
1 1 1    6   46   22 o   2.4808   0.7056   0.0450   0.0537   0.0343   0.0786   0.0543   0.0735   2.4195   0.9999   2.5421   0.9958 -0.1225860 1.411154 
1 1 1    6   46   23 o   2.1251   0.6435  -0.0012   0.0509  -0.0452   0.0715   0.0442   0.0725   1.8080   0.8362   2.4422   0.9784 -0.6342410 1.287043 
1 1 1    6   46   24 o   2.0093   0.6252  -0.0059   0.0485  -0.0106   0.0653   0.0000   0.0724   1.9237   0.8524   2.0948   0.9149 -0.1710819 1.250491 
1 1 1    6   46   25 o   3.0725   0.6718   0.1071   0.0458   0.1194   0.0630   0.0933   0.0666   3.2344   0.9264   2.9105   0.9732 0.3238823 1.343630 
1 1 1    6   47    0 o   4.8954   0.5735   0.2639   0.0737   0.2639   0.0737   0.2639   0.0737   4.8954   0.8111   4.8954   0.8111 0.000000 0.000000 
1 1 1    6   47    1 o   2.0539   0.6429  -0.0318   0.0554   0.0362   0.0794  -0.0965   0.0774   2.4426   1.0066   1.6652   0.8001 0.7773705 1.285874 
1 1 1    6   47    2 o   2.8362   0.7314   0.0826   0.0541   0.0913   0.0755   0.0735   0.0775   2.9194   1.0324   2.7531   1.0362 0.1663709 1.462708 
1 1 1    6   47    3 o   3.0827   0.7319   0.1051   0.0536   0.0861   0.0739   0.1261   0.0778   2.8596   1.0206   3.3058   1.0493 -0.4461613 1.463814 
1 1 1    6   47    4 f   3.9222   0.6845   0.1776   0.0534   0.1665   0.0748   0.1893   0.0764   3.7898   0.9797   4.0545   0.9564 -0.2647223 1.369097 
1 1 1    6   47    5 o   2.4074   0.6947   0.0329   0.0543   0.0642   0.0762   0.0006   0.0774   2.6536   1.0188   2.1613   0.9448 0.4923055 1.389451 
1 1 1    6   47    6 o   3.7691   0.6869   0.1645   0.0522   0.1530   0.0738   0.1760   0.0739   3.6300   0.9895   3.9083   0.9530 -0.2782483 1.373793 
1 1 1    6   47    7 o   3.3520   0.7410   0.1299   0.0553   0.1185   0.0779   0.1414   0.0784   3.2221   1.0523   3.4818   1.0436 -0.2596588 1.482051 
1 1 1    6   47    8 o   3.6470   0.7112   0.1552   0.0537   0.1665   0.0744   0.1430   0.0775   3.7915   0.9757   3.5025   1.0350 0.2890544 1.422406 
1 1 1    6   47    9 o   4.7137   0.5713   0.2420   0.0521   0.1954   0.0712   0.2959   0.0765   4.1581   0.8823   5.2694   0.7260 -1.111320 1.142641 
1 1 1    6   47   10 f   1.9256   0.6221  -0.0372   0.0540  -0.0599   0.0769  -0.0153   0.0758   1.8127   0.8489   2.0385   0.9097 -0.2257937 1.244264 
1 1 1    6   47   11 o   2.3618   0.6825   0.0351   0.0512   0.0417   0.0705   0.0277   0.0744   2.4001   0.9632   2.3235   0.9671 0.7654524E-01 1.364963 
1 1 1    6   47   12 o   3.4767   0.6911   0.1369   0.0506   0.1758   0.0755   0.1051   0.0683   3.8989   0.9703   3.0545   0.9844 0.8443589 1.382239 
1 1 1    6   47   13 o   2.8546   0.6758   0.0866   0.0480   0.0432   0.0702   0.1247   0.0658   2.4111   0.9640   3.2980   0.9474 -0.8868062 1.351601 
1 1 1    6   47   14 o   2.4875   0.6579   0.0526   0.0461   0.0880   0.0651   0.0168   0.0655   2.8438   0.9616   2.1312   0.8982 0.7126389 1.315874 
1 1 1    6   47   15 o   2.3155   0.6608   0.0366   0.0471   0.0417   0.0635   0.0303   0.0703   2.3304   0.9214   2.3006   0.9475 0.2983093E-01 1.321658 
1 1 1    6   47   16 o   2.2067   0.6408   0.0275   0.0453   0.0291   0.0624   0.0258   0.0659   2.2003   0.8972   2.2131   0.9153 -0.1282859E-01 1.281665 
1 1 1    6   47   17 o   3.8203   0.5489   0.1618   0.0412   0.1084   0.0577   0.2174   0.0589   3.0959   0.8864   4.5447   0.6478 -1.448771 1.097859 
1 1 1    6   47   18 o   2.9895   0.6385   0.1005   0.0414   0.0922   0.0586   0.1089   0.0586   2.8779   0.9103   3.1012   0.8956 -0.2233136 1.276969 
1 1 1    6   47   19 o   2.2174   0.6023   0.0303   0.0409  -0.0149   0.0581   0.0746   0.0575   1.7844   0.7964   2.6504   0.9039 -0.8659469 1.204682 
1 1 1    6   47   20 o   2.9275   0.8040   0.0616   0.0731  -0.0172   0.1020   0.1447   0.1047   2.3390   1.0494   3.5161   1.2185 -1.177116 1.608083 
1 1 1    6   48    0 o   1.5897   0.7071   0.0212   0.0651   0.0212   0.0651   0.0212   0.0651   1.5897   1.0000   1.5897   1.0000 0.000000 0.000000 
1 1 1    6   48    1 o   2.5847   0.6715   0.0640   0.0462   0.0838   0.0654   0.0443   0.0653   2.7958   0.9632   2.3736   0.9358 0.4222057 1.342944 
1 1 1    6   48    2 o   2.2556   0.6517   0.0242   0.0488   0.0595   0.0666  -0.0166   0.0716   2.5372   0.9590   1.9741   0.8826 0.5630525 1.303318 
1 1 1    6   48    3 o   2.6296   0.6884   0.0646   0.0487   0.0418   0.0668   0.0905   0.0711   2.3657   0.9422   2.8935   1.0040 -0.5277715 1.376897 
1 1 1    6   48    4 o   2.2441   0.6587   0.0229   0.0493  -0.0002   0.0697   0.0459   0.0696   2.0577   0.8982   2.4304   0.9639 -0.3726952 1.317492 
1 1 1    6   48    5 o   2.5410   0.6767   0.0582   0.0478   0.0804   0.0669   0.0352   0.0683   2.7623   0.9725   2.3198   0.9411 0.4425218 1.353330 
1 1 1    6   48    6 o   3.1414   0.6408   0.1119   0.0426   0.1007   0.0599   0.1233   0.0606   2.9911   0.9153   3.2916   0.8969 -0.3005197 1.281510 
1 1 1    6   48    7 o   2.5260   0.6286   0.0563   0.0435   0.1064   0.0608   0.0036   0.0623   3.0671   0.9191   1.9848   0.8576 1.082327 1.257120 
1 1 1    6   48    8 o   2.9795   0.6299   0.0998   0.0406   0.0887   0.0577   0.1106   0.0571   2.8322   0.9045   3.1269   0.8770 -0.2946935 1.259880 
1 1 1    6   48    9 o   2.3406   0.5980   0.0393   0.0410   0.0955   0.0572  -0.0201   0.0588   2.9203   0.8952   1.7609   0.7931 1.159454 1.196005 
1 1 1    6   48   10 o   3.6022   0.5392   0.1421   0.0386   0.0995   0.0534   0.1884   0.0558   2.9765   0.8532   4.2279   0.6593 -1.251412 1.078319 
1 1 1    6   48   11 o   1.7741   0.5643  -0.0209   0.0423  -0.0075   0.0584  -0.0356   0.0613   1.8442   0.8131   1.7040   0.7827 0.1402595 1.128644 
1 1 1    7    1    0 o   56.660   1.5458   32.248   2.4693   32.248   2.4693   32.248   2.4693   56.660   2.1861   56.660   2.1861 0.000000 0.000000 
1 1 1    7    1    1 o  1027.02   4.9944 10551.61  102.586 10559.96  145.168 10543.28  144.990  1027.43   7.0646  1026.61   7.0616 0.8115234 9.988736 
1 1 1    7    1    2 o  1987.62   9.6279 39557.16  382.697 39822.04  545.524 39300.49  537.008  1994.16   13.678  1981.08   13.553 13.07690 19.25572 
1 1 1    7    1    3 o  283.792   1.6539  804.685   9.3804  787.298   12.973  823.736   13.580  280.583   2.3118  287.002   2.3658 -6.419250 3.307751 
1 1 1    7    1    4 o  262.149   1.6246  685.886   8.4837  701.961   12.636  672.693   11.447  264.940   2.3847  259.358   2.2069 5.581421 3.249151 
1 1 1    7    1    5 o  782.944   3.9984  6130.69   62.603  6180.67   89.349  6082.50   87.740  786.077   5.6832  779.811   5.6257 6.266052 7.996723 
1 1 1    7    1    6 o  465.799   2.3285  2167.92   21.674  2215.61   31.416  2124.61   29.941  470.682   3.3372  460.916   3.2480 9.766266 4.656930 
1 1 1    7    1    7 o  982.388   4.7802  9653.00   93.907  9734.13  134.127  9575.00  131.521  986.434   6.7986  978.342   6.7216 8.091614 9.560365 
1 1 1    7    1    8 o  771.410   3.7694  5951.49   58.149  5907.93   81.522  5996.61   82.967  768.537   5.3037  774.282   5.3577 -5.744629 7.538853 
1 1 1    7    1    9 f  118.023   1.9324  139.522   4.5369  141.497   6.1309  137.131   6.7452  118.949   2.5771  117.098   2.8801 1.850304 3.864808 
1 1 1    7    1   10 o  824.543   4.0232  6800.86   66.344  6769.92   93.307  6832.49   94.351  822.648   5.6711  826.439   5.7083 -3.790588 8.046471 
1 1 1    7    1   11 o  152.111   1.1458  231.397   3.4855  230.230   4.9488  232.546   4.9099  151.731   1.6308  152.492   1.6099 -0.7613678 2.291535 
1 1 1    7    1   12 o  250.589   1.3764  627.213   6.8914  611.644   9.4946  644.548   10.018  247.307   1.9196  253.871   1.9731 -6.564285 2.752841 
1 1 1    7    1   13 o  222.226   1.2664  493.878   5.6284  494.063   7.9871  493.695   7.9328  222.267   1.7967  222.185   1.7852 0.8264160E-01 2.532802 
1 1 1    7    1   14 o  420.469   2.3812  1768.60   20.005  1765.43   28.925  1771.51   27.698  420.105   3.4426  420.834   3.2908 -0.7283325 4.762477 
1 1 1    7    1   15 o  258.433   1.4636  666.250   7.5495  693.717   11.111  642.692   10.290  263.368   2.1094  253.499   2.0295 9.869583 2.927197 
1 1 1    7    1   16 o  201.877   1.3600  407.621   5.4769  407.125   8.0349  408.051   7.4854  201.762   1.9912  201.992   1.8529 -0.2308350 2.719927 
1 1 1    7    1   17 o  362.474   1.9312  1314.12   14.000  1309.38   19.695  1318.96   19.904  361.814   2.7216  363.135   2.7406 -1.321075 3.862402 
1 1 1    7    1   18 o  251.993   1.5836  633.670   7.9052  645.225   12.091  625.044   10.447  253.992   2.3803  249.993   2.0895 3.999039 3.167287 
1 1 1    7    1   19 o  352.963   2.0249  1245.38   14.259  1235.99   19.463  1256.26   20.951  351.530   2.7683  354.396   2.9559 -2.865692 4.049810 
1 1 1    7    1   20 o  598.346   3.6043  3582.40   43.132  3591.87   61.131  3573.02   60.865  599.132   5.1016  597.559   5.0928 1.572937 7.208519 
1 1 1    7    1   21 o  347.032   2.5746  1197.90   17.408  1175.51   22.139  1234.15   28.176  342.819   3.2290  351.245   4.0109 -8.425293 5.149169 
1 1 1    7    1   22 o  172.436   2.1919  295.278   7.4281  286.494   9.5831  308.500   11.757  169.249   2.8311  175.623   3.3472 -6.374817 4.383896 
1 1 1    7    1   23 o  136.386   1.4381  185.887   3.9194  189.173   5.6811  182.903   5.4144  137.535   2.0653  135.237   2.0018 2.298157 2.876252 
1 1 1    7    1   24 o  563.010   3.3983  3170.90   38.265  3158.73   53.870  3183.28   54.362  561.921   4.7934  564.100   4.8185 -2.178162 6.796640 
1 1 1    7    1   25 o  303.202   2.6241  913.090   15.665  955.061   24.649  884.653   20.289  309.001   3.9885  297.403   3.4111 11.59766 5.248193 
1 1 1    7    1   26 o  469.787   2.8627  2207.23   26.893  2187.69   37.627  2227.65   38.452  467.662   4.0229  471.912   4.0740 -4.250092 5.725492 
1 1 1    7    1   27 o  526.576   3.3044  2773.43   34.714  2781.67   50.950  2766.28   47.426  527.298   4.8312  525.853   4.5095 1.445251 6.608779 
1 1 1    7    1   28 o   64.583   1.8360   41.935   2.3589   45.054   3.2596   38.506   3.4180   67.118   2.4283   62.048   2.7543 5.069920 3.671911 
1 1 1    7    1   29 o  362.999   2.1413  1317.55   15.539  1304.28   21.616  1331.75   22.354  361.109   2.9930  364.889   3.0632 -3.780457 4.282629 
1 1 1    7    1   30 o  416.062   2.4887  1731.38   20.658  1727.89   28.225  1735.41   30.316  415.615   3.3955  416.509   3.6393 -0.8939514 4.977380 
1 1 1    7    1   31 o  613.232   3.4758  3762.73   42.625  3742.90   59.811  3783.19   60.763  611.592   4.8898  614.871   4.9411 -3.278809 6.951602 
1 1 1    7    1   32 o  191.730   1.3188  367.113   5.0310  362.589   6.7596  372.731   7.5330  190.409   1.7750  193.052   1.9510 -2.642807 2.637657 
1 1 1    7    1   33 o  349.696   2.1146  1224.00   14.774  1242.44   20.527  1204.19   21.280  352.433   2.9122  346.960   3.0666 5.473206 4.229115 
1 1 1    7    1   34 o  495.042   2.6832  2451.04   26.555  2418.47   36.941  2485.86   38.201  491.644   3.7569  498.441   3.8320 -6.797241 5.366397 
1 1 1    7    1   35 o  258.315   1.6777  667.321   8.6665  680.120   12.343  654.876   12.171  260.757   2.3668  255.872   2.3784 4.885239 3.355372 
1 1 1    7    1   36 o  137.714   1.1956  189.429   3.2897  184.430   4.5302  195.005   4.7848  135.795   1.6680  139.633   1.7133 -3.838165 2.391208 
1 1 1    7    1   37 o  199.002   1.2515  395.976   4.9766  393.211   6.8836  399.003   7.2032  198.275   1.7359  199.729   1.8032 -1.453354 2.502984 
1 1 1    7    1   38 o  226.059   1.3521  511.202   6.1126  518.270   8.6534  504.163   8.6356  227.618   1.9009  224.499   1.9233 3.119858 2.704130 
1 1 1    7    1   39 o  142.752   1.0360  203.910   2.9562  211.749   4.1787  196.055   4.1828  145.501   1.4360  140.004   1.4938 5.496948 2.072085 
1 1 1    7    1   40 o   59.001   1.2213   34.904   1.4207   35.316   1.8652   34.335   2.1927   59.419   1.5696   58.584   1.8715 0.8344078 2.442512 
1 1 1    7    1   41 o  166.033   1.0597  275.728   3.5176  274.663   4.8998  276.861   5.0529  165.703   1.4785  166.363   1.5186 -0.6602020 2.119482 
1 1 1    7    1   42 o  134.013   0.9405  179.514   2.5179  176.921   3.4707  182.396   3.6585  132.992   1.3049  135.033   1.3547 -2.040665 1.880906 
1 1 1    7    1   43 o  111.507   0.8765  124.358   1.9530  123.940   2.7028  124.815   2.8251  111.312   1.2141  111.702   1.2646 -0.3907089 1.753024 
1 1 1    7    1   44 o  135.631   0.9624  183.577   2.6051  177.276   3.5490  190.938   3.8360  133.115   1.3331  138.146   1.3884 -5.031677 1.924735 
1 1 1    7    1   45 o   40.526   1.1858   16.594   0.9520   18.382   1.3110   14.601   1.3846   42.859   1.5294   38.192   1.8127 4.667191 2.371662 
1 1 1    7    1   46 o   78.031   0.8595   60.950   1.3406   59.256   1.9079   62.602   1.8841   76.958   1.2396   79.103   1.1909 -2.144966 1.718956 
1 1 1    7    1   47 o  195.696   1.1806  382.764   4.6140  372.663   6.3259  394.246   6.7447  192.945   1.6393  198.446   1.6994 -5.501099 2.361177 
1 1 1    7    1   48 f   85.246   0.7543   72.705   1.2857   74.839   1.8247   70.602   1.8119   86.489   1.0549   84.003   1.0785 2.485123 1.508581 
1 1 1    7    1   49 o   34.952   1.0460   12.144   0.7250   11.614   0.9559   12.862   1.1123   34.062   1.4032   35.842   1.5517 -1.779758 2.092052 
1 1 1    7    1   50 o  101.293   0.7465  102.392   1.5091   98.711   2.0546  106.703   2.2238   99.323   1.0343  103.263   1.0768 -3.939484 1.493060 
1 1 1    7    1   51 o   53.092   0.7136   28.129   0.7535   27.502   1.0085   28.921   1.1336   52.426   0.9619   53.759   1.0543 -1.332077 1.427153 
1 1 1    7    1   52 o   21.266   1.5341   4.5228   0.6498   4.7066   0.9711   4.3737   0.8745   21.654   2.2423   20.879   2.0941 0.7748413 3.068123 
1 1 1    7    1   53 o   82.575   0.6819   68.278   1.1254   70.893   1.5883   65.640   1.5949   84.165   0.9436   80.984   0.9847 3.180710 1.363792 
1 1 1    7    1   54 o   79.990   0.7017   64.351   1.1025   62.393   1.7162   65.727   1.4386   78.941   1.0870   81.039   0.8876 -2.097969 1.403377 
1 1 1    7    1   55 o   51.412   0.6329   26.518   0.6491   25.394   0.9400   27.541   0.8974   50.367   0.9332   52.457   0.8554 -2.090443 1.265885 
1 1 1    7    1   56 o   45.957   0.6528   21.053   0.5971   22.049   0.8973   20.262   0.8000   46.925   0.9561   44.988   0.8891 1.937187 1.305611 
1 1 1    7    1   57 o   36.140   0.6604   12.967   0.4746   14.122   0.7198   12.080   0.6313   37.549   0.9585   34.731   0.9089 2.818130 1.320876 
1 1 1    7    1   58 o   81.326   0.5728   66.238   0.9315   65.411   1.3231   67.051   1.3118   80.822   0.8185   81.831   0.8015 -1.009186 1.145611 
1 1 1    7    1   59 o   59.794   0.5530   35.974   0.6515   34.817   1.0030   36.818   0.8570   58.950   0.8507   60.638   0.7067 -1.687767 1.105904 
1 1 1    7    1   60 o   11.894   1.8482   1.5977   0.3969   1.1543   0.7523   1.7687   0.4672   10.552   3.2478   13.236   1.7649 -2.684500 3.696392 
1 1 1    7    1   61 o   8.6066   1.8751   0.7612   0.3462   0.7305   0.5806   0.7781   0.4313   8.6136   2.8726   8.5996   2.4110 0.1396084E-01 3.750293 
1 1 1    7    1   62 o   42.186   0.4820   17.482   0.3864   18.964   0.6710   16.747   0.4726   43.483   0.7715   40.889   0.5779 2.593967 0.9639517 
1 1 1    7    1   63 o   17.960   0.7946   3.2861   0.2713   3.1355   0.4560   3.3687   0.3376   17.615   1.2944   18.305   0.9221 -0.6904964 1.589213 
1 1 1    7    1   64 o   24.924   0.5372   6.1257   0.2461   6.5314   0.4539   5.9569   0.2929   25.477   0.8908   24.372   0.6008 1.104780 1.074487 
1 1 1    7    1   65 o   7.1217   1.4338   0.5396   0.2073   0.5276   0.3549   0.5459   0.2555   7.1027   2.2397   7.1407   1.7906 -0.3797626E-01 2.867553 
1 1 1    7    1   66 o   20.647   0.4895   4.3099   0.1917   4.2231   0.3262   4.3556   0.2369   20.468   0.7969   20.827   0.5687 -0.3597488 0.9790266 
1 1 1    7    1   67 o   6.8725   1.2941   0.5467   0.1800   0.3498   0.3252   0.6336   0.2162   6.0243   2.1415   7.7206   1.4534 -1.696352 2.588145 
1 1 1    7    1   68 o   11.046   0.8354   1.3815   0.1605   0.9577   0.2835   1.5813   0.1946   9.5881   1.4784   12.503   0.7784 -2.914931 1.670812 
1 1 1    7    1   69 o   23.017   0.3624   5.1920   0.1401   5.5927   0.2980   5.0783   0.1587   23.533   0.6332   22.501   0.3527 1.032183 0.7247885 
1 1 1    7    1   70 o   8.8745   0.9250   0.9319   0.1351   0.6490   0.2468   1.0530   0.1614   7.5917   1.6706   10.157   0.7945 -2.565646 1.849938 
1 1 1    7    1   71 o   12.410   0.5344   1.5994   0.1182   1.5244   0.2225   1.6289   0.1395   12.136   0.9165   12.683   0.5498 -0.5471325 1.068785 
1 1 1    7    1   72 o   9.1290   0.6419   0.8849   0.1041   0.8322   0.1955   0.9058   0.1230   8.8449   1.1050   9.4132   0.6534 -0.5682535 1.283720 
1 1 1    7    1   73 o   3.6144   1.0143   0.1056   0.1016   0.0938   0.1937   0.1101   0.1194   3.7868   1.5676   3.4420   1.2876 0.3447347 2.028619 
1 1 1    7    1   74 o   4.3215   0.9432   0.2188   0.0874   0.2007   0.1540   0.2274   0.1061   4.1951   1.4756   4.4478   1.1751 -0.2526531 1.886304 
1 1 1    7    1   75 o   13.582   0.3001   2.1129   0.0618   1.5212   0.1344   2.2720   0.0697   12.135   0.5536   15.030   0.2318 -2.895079 0.6001474 
1 1 1    7    1   76 o   5.6771   0.7320   0.3543   0.0700   0.4020   0.1424   0.3391   0.0804   5.7070   1.2791   5.6472   0.7122 0.5982685E-01 1.463992 
1 1 1    7    1   77 o   8.6172   0.3709   0.7988   0.0493   0.7175   0.1114   0.8186   0.0550   8.2388   0.6759   8.9955   0.3055 -0.7566462 0.7417371 
1 1 1    7    1   78 o   6.7602   0.4272   0.5009   0.0537   0.4028   0.0888   0.5573   0.0674   6.1502   0.7219   7.3701   0.4570 -1.219954 0.8544205 
1 1 1    7    1   79 o   3.5147   0.7073   0.1468   0.0508   0.1221   0.0922   0.1576   0.0608   3.2826   1.1429   3.7467   0.8335 -0.4641280 1.414552 
1 1 1    7    1   80 o   3.0377   0.7217   0.1034   0.0517   0.0891   0.0822   0.1127   0.0665   2.9297   1.0731   3.1457   0.9654 -0.2159514 1.443420 
1 1 1    7    1   81 o   2.4599   0.6696   0.0462   0.0495  -0.0030   0.0744   0.0855   0.0664   2.1000   0.9221   2.8198   0.9712 -0.7198596 1.339190 
1 1 1    7    1   82 o   2.6660   0.6335   0.0725   0.0457  -0.0053   0.0745   0.1193   0.0578   2.0869   0.9196   3.2451   0.8717 -1.158188 1.267072 
1 1 1    7    2    0 o  417.389   2.1225  1742.47   25.054  1742.47   25.054  1742.47   25.054  417.389   3.0016  417.389   3.0016 0.000000 0.000000 
1 1 1    7    2    1 f  522.610   2.7332  2731.25   28.447  2728.57   38.488  2734.47   42.232  522.331   3.6843  522.890   4.0383 -0.5588989 5.466425 
1 1 1    7    2    2 o  718.753   3.5331  5167.01   50.788  5176.37   71.987  5157.72   71.665  719.402   5.0032  718.105   4.9899 1.296753 7.066185 
1 1 1    7    2    3 o  929.890   4.5347  8649.67   84.335  8642.24  119.167  8657.13  119.368  929.490   6.4104  930.290   6.4156 -0.7998657 9.069337 
1 1 1    7    2    4 o  714.032   3.5058  5099.29   50.064  5114.31   71.067  5084.50   70.539  715.075   4.9692  712.988   4.9467 2.086548 7.011637 
1 1 1    7    2    5 o  439.236   2.2176  1928.10   19.469  1965.83   28.123  1893.38   26.979  443.359   3.1716  435.113   3.1002 8.245972 4.435104 
1 1 1    7    2    6 o  240.654   1.3697  579.148   6.5922  581.315   9.3602  577.016   9.2858  241.101   1.9411  240.208   1.9329 0.8932190 2.739334 
1 1 1    7    2    7 o  906.943   4.4239  8228.42   80.244  8230.15  113.516  8226.68  113.448  907.038   6.2575  906.847   6.2551 0.1907349 8.847738 
1 1 1    7    2    8 o  302.473   1.7963  914.627   10.846  920.305   15.850  909.625   14.874  303.355   2.6125  301.591   2.4659 1.764160 3.592505 
1 1 1    7    2    9 f  334.514   1.7440  1118.65   11.664  1134.88   16.755  1103.38   16.247  336.868   2.4868  332.160   2.4457 4.708160 3.487978 
1 1 1    7    2   10 o  230.194   1.3196  529.825   6.0744  535.442   8.6766  524.425   8.5069  231.390   1.8749  228.998   1.8574 2.392700 2.639158 
1 1 1    7    2   11 o  631.825   3.1085  3990.75   39.256  3922.87   54.388  4064.57   56.718  626.223   4.3425  637.428   4.4490 -11.20471 6.216988 
1 1 1    7    2   12 o  204.749   1.3724  418.361   5.5915  427.889   8.3797  410.713   7.5073  206.846   2.0256  202.653   1.8522 4.192627 2.744790 
1 1 1    7    2   13 o  457.576   2.4507  2094.81   22.416  2081.61   32.179  2107.25   31.242  456.172   3.5271  458.979   3.4035 -2.806305 4.901421 
1 1 1    7    2   14 o  549.756   2.9119  3024.22   31.985  3033.41   44.287  3014.19   46.243  550.636   4.0215  548.876   4.2125 1.759399 5.823887 
1 1 1    7    2   15 o  123.486   1.0933  152.469   2.6999  154.816   3.8516  150.201   3.7856  124.421   1.5478  122.552   1.5445 1.868637 2.186586 
1 1 1    7    2   16 o  327.181   1.9765  1068.16   12.795  1087.96   19.664  1053.61   16.851  329.799   2.9812  324.562   2.5960 5.236542 3.953027 
1 1 1    7    2   17 o  219.737   1.4780  483.108   6.4923  492.342   9.1045  473.555   9.2605  221.874   2.0517  217.599   2.1279 4.275284 2.955923 
1 1 1    7    2   18 o  234.061   1.4828  547.636   6.9393  536.591   9.6727  559.349   9.9608  231.630   2.0880  236.491   2.1060 -4.860657 2.965582 
1 1 1    7    2   19 o  217.811   1.5099  475.233   6.5264  468.178   9.8246  480.805   8.7312  216.360   2.2704  219.262   1.9910 -2.901535 3.019793 
1 1 1    7    2   20 o  293.605   1.9035  863.020   11.094  869.200   14.838  855.184   16.706  294.801   2.5166  292.409   2.8567 2.392548 3.807068 
1 1 1    7    2   21 o  596.873   3.3027  3565.34   39.409  3613.56   55.142  3514.99   56.342  601.004   4.5875  592.742   4.7526 8.262573 6.605495 
1 1 1    7    2   22 f  301.026   2.7819  903.025   15.659  896.936   18.994  915.943   27.666  299.462   3.1714  302.590   4.5715 -3.127319 5.563814 
1 1 1    7    2   23 o  243.869   1.9471  594.795   9.4963  601.514   13.449  588.116   13.410  245.243   2.7421  242.496   2.7651 2.746872 3.894168 
1 1 1    7    2   24 o  366.080   2.3783  1340.18   17.376  1343.65   25.434  1337.13   23.793  366.523   3.4697  365.637   3.2537 0.8862610 4.756596 
1 1 1    7    2   25 o  482.220   3.0412  2327.06   29.316  2283.78   41.854  2368.74   41.077  477.814   4.3797  486.626   4.2206 -8.811951 6.082338 
1 1 1    7    2   26 o  719.129   4.0659  5174.50   58.478  5187.19   82.871  5161.90   82.531  720.007   5.7549  718.251   5.7453 1.756775 8.131837 
1 1 1    7    2   27 o  114.015   1.9875  130.895   4.1488  127.819   7.5443  132.229   4.9674  113.044   3.3369  114.985   2.1600 -1.941277 3.974970 
1 1 1    7    2   28 f  128.213   1.6125  163.636   4.0891  159.449   5.3651  169.440   6.3165  126.266   2.1245  130.160   2.4264 -3.894096 3.225088 
1 1 1    7    2   29 f  138.678   1.9488  188.901   5.1983  204.710   8.7849  180.383   6.4483  143.060   3.0704  134.297   2.4008 8.762680 3.897549 
1 1 1    7    2   30 o  216.234   1.7424  470.136   7.3873  480.858   9.6060  454.616   11.557  219.271   2.1904  213.196   2.7104 6.074539 3.484852 
1 1 1    7    2   31 o  482.130   2.7822  2326.22   26.668  2332.11   35.839  2318.91   39.919  482.826   3.7114  481.435   4.1458 1.390839 5.564390 
1 1 1    7    2   32 o  270.037   1.5964  729.048   8.6179  721.119   11.979  737.555   12.408  268.516   2.2306  271.558   2.2845 -3.041656 3.192874 
1 1 1    7    2   33 o  149.906   1.3081  224.914   3.8960  226.246   5.2262  223.248   5.8452  150.407   1.7374  149.405   1.9562 1.002136 2.616296 
1 1 1    7    2   34 o  308.417   1.7548  951.468   10.824  953.783   15.274  949.133   15.341  308.794   2.4732  308.040   2.4901 0.7542114 3.509644 
1 1 1    7    2   35 o   47.799   2.0582   22.940   1.9571   23.791   2.6643   21.942   2.8842   48.767   2.7317   46.832   3.0793 1.935085 4.116307 
1 1 1    7    2   36 o  125.764   1.1845  158.172   2.9722  157.904   4.0645  158.480   4.3575  125.650   1.6174  125.878   1.7308 -0.2276459 2.368912 
1 1 1    7    2   37 o  149.149   1.2840  223.239   3.7982  228.579   5.0888  216.523   5.7073  151.172   1.6831  147.126   1.9396 4.046005 2.568040 
1 1 1    7    2   38 o  104.064   1.1868  108.414   2.4666  110.288   3.4162  106.373   3.5650  105.005   1.6267  103.123   1.7285 1.882179 2.373590 
1 1 1    7    2   39 o  155.064   1.0739  240.277   3.3217  237.453   4.5230  243.582   4.8942  154.078   1.4678  156.051   1.5681 -1.973358 2.147872 
1 1 1    7    2   40 o   75.275   1.1896   56.419   1.7067   55.824   2.1092   57.548   2.9049   74.706   1.4116   75.843   1.9151 -1.136627 2.379142 
1 1 1    7    2   41 o  145.972   1.0102  213.128   2.9451  212.824   4.0589  213.465   4.2797  145.863   1.3914  146.080   1.4649 -0.2172089 2.020310 
1 1 1    7    2   42 o  119.649   1.1250  143.168   2.6913  145.407   3.8619  141.054   3.7525  120.557   1.6017  118.740   1.5801 1.817360 2.249946 
1 1 1    7    2   43 o  130.633   0.9751  170.949   2.5379  167.951   3.7379  173.513   3.4569  129.566   1.4425  131.699   1.3124 -2.133194 1.950159 
1 1 1    7    2   44 o  238.603   1.3477  569.541   6.4284  580.571   9.2543  559.257   8.9363  240.832   1.9213  236.373   1.8903 4.458435 2.695303 
1 1 1    7    2   45 o  150.174   0.9678  225.708   2.9059  221.893   4.1328  229.439   4.0866  148.918   1.3876  151.431   1.3493 -2.513290 1.935511 
1 1 1    7    2   46 o   59.255   0.8448   35.043   0.9938   34.447   1.3226   35.817   1.5063   58.679   1.1270   59.831   1.2588 -1.152195 1.689554 
1 1 1    7    2   47 o   70.118   0.7561   49.242   1.0572   49.945   1.4469   48.437   1.5485   70.657   1.0239   69.579   1.1128 1.077728 1.512185 
1 1 1    7    2   48 o   30.509   1.1219   9.3058   0.6841   8.9398   0.9472   9.7048   0.9889   29.883   1.5849   31.135   1.5882 -1.252401 2.243721 
1 1 1    7    2   49 o  141.727   0.8568  200.734   2.4258  195.581   3.3347  206.524   3.5352  139.800   1.1927  143.654   1.2304 -3.854340 1.713602 
1 1 1    7    2   50 o   20.999   1.4034   4.4678   0.5830   4.9881   0.8025   3.8861   0.8485   22.313   1.7983   19.686   2.1551 2.626621 2.806836 
1 1 1    7    2   51 o   36.624   0.8373   13.424   0.6130   13.376   0.8532   13.476   0.8813   36.557   1.1670   36.691   1.2009 -0.1343918 1.674540 
1 1 1    7    2   52 o  103.659   0.7223  107.496   1.4967  106.187   2.0808  108.900   2.1545  103.006   1.0101  104.312   1.0327 -1.305809 1.444564 
1 1 1    7    2   53 o   44.863   0.7097   20.201   0.6333   20.723   0.8580   19.576   0.9385   45.504   0.9428   44.222   1.0611 1.281330 1.419461 
1 1 1    7    2   54 o   41.161   0.7055   16.934   0.5777   16.707   0.7761   17.216   0.8653   40.854   0.9498   41.468   1.0433 -0.6138611 1.410920 
1 1 1    7    2   55 o   10.673   2.0548   1.2141   0.4566   1.4446   0.5982   0.8921   0.7070   11.740   2.6154   9.6059   3.1699 2.133893 4.109567 
1 1 1    7    2   56 o   19.344   1.3803   3.7805   0.5194   3.6887   0.8326   3.8390   0.6647   19.138   2.1753   19.551   1.6999 -0.4130306 2.760686 
1 1 1    7    2   57 o   6.6765   2.0181  -0.0253   0.4760   0.0879   0.7141  -0.1159   0.6386   7.1096   2.9804   6.2435   2.7220 0.8660574 4.036280 
1 1 1    7    2   58 o   34.545   0.7231   11.963   0.4972   11.934   0.7399   11.987   0.6713   34.503   1.0722   34.588   0.9704 -0.8486557E-01 1.446161 
1 1 1    7    2   59 o   36.924   0.7438   13.603   0.5173   13.890   0.9024   13.463   0.6313   37.194   1.2131   36.655   0.8611 0.5391273 1.487655 
1 1 1    7    2   60 o   46.219   0.5434   21.396   0.5022   21.083   0.7031   21.722   0.7176   45.874   0.7664   46.563   0.7706 -0.6891556 1.086788 
1 1 1    7    2   61 o   44.660   0.5130   19.998   0.4567   19.886   0.6725   20.094   0.6221   44.540   0.7549   44.781   0.6947 -0.2404251 1.025907 
1 1 1    7    2   62 o   13.348   1.2577   1.7849   0.3323   2.1909   0.5015   1.4670   0.4437   14.691   1.7068   12.006   1.8477 2.684837 2.515406 
1 1 1    7    2   63 o   47.718   0.4685   22.871   0.4460   22.309   0.6499   23.371   0.6131   47.158   0.6890   48.279   0.6350 -1.120461 0.9369911 
1 1 1    7    2   64 o   21.070   0.6878   4.5002   0.2749   4.3902   0.4670   4.5585   0.3401   20.846   1.1202   21.295   0.7985 -0.4491463 1.375607 
1 1 1    7    2   65 o   23.255   0.5256   5.4458   0.2402   5.3968   0.3754   5.4797   0.3126   23.154   0.8107   23.356   0.6692 -0.2017593 1.051259 
1 1 1    7    2   66 o   7.9463   1.5160   0.6869   0.2457   0.7668   0.3674   0.6223   0.3305   8.3434   2.1786   7.5492   2.1086 0.7941904 3.031922 
1 1 1    7    2   67 o   29.552   0.3773   8.7430   0.2188   8.9290   0.3461   8.6191   0.2825   29.801   0.5807   29.304   0.4820 0.4972286 0.7546334 
1 1 1    7    2   68 o   5.5315   1.3526   0.2924   0.1773   0.3810   0.2942   0.2420   0.2221   6.0473   2.0450   5.0157   1.7710 1.031644 2.705287 
1 1 1    7    2   69 o   15.995   0.5645   2.6823   0.1633   2.4036   0.2953   2.8050   0.1959   15.317   0.9641   16.672   0.5876 -1.355358 1.129072 
1 1 1    7    2   70 o   7.3999   1.1041   0.6541   0.1550   0.4332   0.2576   0.7796   0.1941   6.1530   1.9018   8.6468   1.1222 -2.493777 2.208229 
1 1 1    7    2   71 o   9.9942   0.7605   1.1633   0.1326   0.7581   0.2259   1.3764   0.1638   8.3815   1.3474   11.607   0.7057 -3.225409 1.521032 
1 1 1    7    2   72 o   11.051   0.5926   1.2991   0.1201   1.1825   0.2122   1.3541   0.1457   10.590   1.0021   11.512   0.6328 -0.9222889 1.185158 
1 1 1    7    2   73 o   3.4895   1.0701   0.0367   0.1242   0.0487   0.2425   0.0324   0.1446   3.8618   1.6805   3.1171   1.3253 0.7446125 2.140245 
1 1 1    7    2   74 o   12.395   0.4789   1.7474   0.1040   1.2297   0.1819   1.9990   0.1268   10.771   0.8443   14.018   0.4522 -3.247851 0.9577909 
1 1 1    7    2   75 o   3.7653   0.9071   0.1701   0.0953  -0.0270   0.1746   0.2538   0.1137   2.9515   1.3431   4.5792   1.2195 -1.627691 1.814139 
1 1 1    7    2   76 o   3.0473   0.9006   0.0671   0.0927  -0.0816   0.1885   0.1144   0.1064   2.8365   1.3284   3.2580   1.2164 -0.4214776 1.801190 
1 1 1    7    2   77 f   4.4912   0.8384   0.2676   0.0764   0.1556   0.1581   0.3018   0.0873   3.7093   1.4582   5.2730   0.8281 -1.563680 1.676888 
1 1 1    7    2   78 o   4.7690   0.7737   0.3084   0.0664   0.1735   0.1404   0.3472   0.0754   3.7976   1.4013   5.7404   0.6564 -1.942745 1.547404 
1 1 1    7    2   79 o   3.0270   0.8206   0.0910   0.0698   0.0684   0.1113   0.1057   0.0895   2.9351   1.1976   3.1188   1.1221 -0.1837432 1.641185 
1 1 1    7    2   80 f   2.4366   0.7763  -0.0213   0.0798  -0.0320   0.1090  -0.0090   0.1172   2.3407   1.0641   2.5325   1.1307 -0.1918247 1.552669 
1 1 1    7    2   81 o   3.0062   0.7721   0.0931   0.0611   0.0621   0.0856   0.1253   0.0872   2.7064   1.0699   3.3060   1.1134 -0.5996530 1.544157 
1 1 1    7    2   82 o   3.6868   0.6654   0.1567   0.0507   0.1076   0.0715   0.2063   0.0718   3.0898   1.0081   4.2837   0.8686 -1.193931 1.330707 
1 1 1    7    3    0 o  854.956   4.1805  7311.61  101.082  7311.61  101.082  7311.61  101.082  854.956   5.9121  854.956   5.9121 0.000000 0.000000 
1 1 1    7    3    1 o  210.029   1.4590  440.338   5.9775  437.547   7.6390  444.747   9.6001  209.173   1.8260  210.886   2.2761 -1.712570 2.918059 
1 1 1    7    3    2 o  555.230   2.7613  3081.29   30.646  3137.55   44.227  3029.33   42.505  560.102   3.9482  550.359   3.8616 9.742676 5.522656 
1 1 1    7    3    3 o  466.982   2.3576  2180.90   22.019  2187.08   31.241  2174.80   31.039  467.640   3.3403  466.325   3.3280 1.315460 4.715184 
1 1 1    7    3    4 o  628.242   3.7006  3948.42   46.434  3958.71   64.059  3937.03   67.403  629.109   5.0912  627.375   5.3718 1.733093 7.401152 
1 1 1    7    3    5 o  1243.43   6.0396 15471.66  150.192 15411.42  211.428 15533.02  213.391  1240.99   8.5185  1245.87   8.5639 -4.881836 12.07916 
1 1 1    7    3    6 o  176.056   1.2368  309.385   4.3432  317.516   6.4161  302.508   5.9006  178.187   1.8004  173.925   1.6963 4.261719 2.473623 
1 1 1    7    3    7 o  319.474   1.9748  1022.09   12.565  1036.54   17.077  1005.04   18.555  321.941   2.6523  317.007   2.9266 4.933411 3.949598 
1 1 1    7    3    8 o  337.683   1.7679  1140.39   11.939  1140.65   16.861  1140.13   16.909  337.721   2.4963  337.644   2.5040 0.7656860E-01 3.535710 
1 1 1    7    3    9 o  620.422   3.0618  3850.15   37.990  3872.13   54.075  3828.74   53.385  622.169   4.3457  618.674   4.3145 3.494507 6.123687 
1 1 1    7    3   10 o  181.165   1.3060  328.013   4.7288  322.761   6.5461  333.746   6.8385  179.650   1.8219  182.681   1.8717 -3.031418 2.612022 
1 1 1    7    3   11 o  110.754   1.1945  122.323   2.6415  116.756   3.6103  128.737   3.8752  108.050   1.6706  113.458   1.7078 -5.408318 2.389033 
1 1 1    7    3   12 o  272.685   1.5904  743.217   8.6539  737.141   11.823  750.229   12.701  271.486   2.1774  273.883   2.3188 -2.397095 3.180834 
1 1 1    7    3   13 o  713.679   4.0362  5096.62   57.594  5160.26   82.642  5036.53   80.309  718.004   5.7550  709.355   5.6607 8.649109 8.072360 
1 1 1    7    3   14 o  542.388   3.0968  2943.36   33.592  2927.48   47.244  2959.61   47.773  540.909   4.3671  543.868   4.3919 -2.959045 6.193570 
1 1 1    7    3   15 o  280.626   1.8646  786.543   10.327  794.566   15.994  780.808   13.523  281.847   2.8374  279.405   2.4200 2.441833 3.729178 
1 1 1    7    3   16 o  214.982   1.4320  462.217   6.1568  457.683   8.6890  466.789   8.7252  213.923   2.0309  216.040   2.0194 -2.117859 2.863958 
1 1 1    7    3   17 o  349.325   2.0620  1219.75   14.399  1197.12   19.971  1244.24   20.779  345.955   2.8863  352.695   2.9457 -6.740387 4.124090 
1 1 1    7    3   18 o  386.381   2.3405  1492.77   18.045  1501.42   26.458  1485.25   24.675  387.423   3.4146  385.338   3.2018 2.084930 4.680906 
1 1 1    7    3   19 o  374.950   3.0097  1406.77   22.228  1404.68   34.561  1408.25   29.029  374.699   4.6119  375.202   3.8684 -0.5027161 6.019481 
1 1 1    7    3   20 o  137.826   1.3605  189.615   3.6985  192.113   5.7444  187.847   4.8336  138.599   2.0723  137.053   1.7634 1.545746 2.721046 
1 1 1    7    3   21 o  142.255   1.1870  201.944   3.3580  206.309   5.0479  198.479   4.4974  143.631   1.7573  140.879   1.5962 2.751236 2.373994 
1 1 1    7    3   22 o  261.925   1.7664  684.890   9.1119  679.164   11.868  693.112   14.222  260.596   2.2770  263.254   2.7011 -2.657806 3.532845 
1 1 1    7    3   23 o  231.853   1.9715  538.825   9.0686  547.534   12.136  527.811   13.647  233.982   2.5933  229.725   2.9703 4.256866 3.943028 
1 1 1    7    3   24 o  430.819   2.3274  1854.07   19.994  1827.76   27.157  1885.22   29.546  427.487   3.1764  434.150   3.4027 -6.662537 4.654860 
1 1 1    7    3   25 o  480.002   2.7893  2305.25   26.624  2298.95   39.813  2310.33   35.808  479.402   4.1524  480.602   3.7253 -1.199219 5.578528 
1 1 1    7    3   26 o  410.085   2.6338  1679.79   21.517  1708.05   31.990  1656.44   29.078  413.227   3.8708  406.944   3.5727 6.283020 5.267568 
1 1 1    7    3   27 o  359.024   2.0287  1288.87   14.564  1305.55   20.854  1272.98   20.349  361.292   2.8860  356.757   2.8519 4.534821 4.057420 
1 1 1    7    3   28 o  100.466   1.5255  100.958   3.0601  101.172   4.2107  100.719   4.4549  100.579   2.0932  100.353   2.2196 0.2259293 3.050945 
1 1 1    7    3   29 o  154.169   1.2607  237.545   3.8825  234.685   5.3458  240.737   5.6481  153.188   1.7449  155.150   1.8202 -1.961929 2.521435 
1 1 1    7    3   30 o  138.991   1.3442  193.202   3.7344  193.142   5.1928  193.266   5.3744  138.969   1.8683  139.013   1.9330 -0.4429626E-01 2.688374 
1 1 1    7    3   31 o  490.731   2.7482  2405.96   26.874  2372.27   36.367  2446.48   39.887  486.961   3.7341  494.502   4.0331 -7.541473 5.496309 
1 1 1    7    3   32 o  188.899   1.4957  356.943   5.6038  357.375   7.4613  356.384   8.4874  189.032   1.9736  188.766   2.2481 0.2660675 2.991497 
1 1 1    7    3   33 o  307.759   1.7611  947.344   10.839  944.717   15.216  950.050   15.444  307.327   2.4755  308.192   2.5056 -0.8652954 3.522255 
1 1 1    7    3   34 f  371.495   2.0623  1380.32   15.319  1368.41   21.387  1392.88   21.952  369.850   2.8913  373.139   2.9416 -3.289429 4.124616 
1 1 1    7    3   35 o   50.123   2.0128   25.231   2.0092   26.540   2.7651   23.767   2.9245   51.507   2.6842   48.739   3.0002 2.768005 4.025661 
1 1 1    7    3   36 o  314.975   1.7762  992.502   11.189  993.009   15.762  991.988   15.886  315.057   2.5014  314.894   2.5225 0.1630249 3.552438 
1 1 1    7    3   37 o  206.316   1.3181  426.161   5.4233  430.943   7.4170  420.667   7.9501  207.564   1.7867  205.069   1.9384 2.494522 2.636210 
1 1 1    7    3   38 o  101.540   1.0749  103.316   2.1722  105.163   2.9452  101.113   3.2167  102.539   1.4362  100.542   1.5997 1.996750 2.149780 
1 1 1    7    3   39 o  188.149   1.3891  354.259   5.2249  358.314   7.3080  350.020   7.4732  189.252   1.9307  187.046   1.9977 2.206024 2.778221 
1 1 1    7    3   40 o  178.244   1.1277  317.870   4.0192  320.666   5.6412  314.988   5.7277  179.041   1.5754  177.447   1.6139 1.593719 2.255348 
1 1 1    7    3   41 o   83.807   0.9788   69.931   1.6291   67.639   2.1643   72.928   2.4747   82.231   1.3160   85.383   1.4492 -3.152031 1.957513 
1 1 1    7    3   42 f  175.995   1.1938  309.301   4.1781  304.426   5.5957  315.444   6.2809  174.435   1.6040  177.554   1.7687 -3.119293 2.387698 
1 1 1    7    3   43 o  126.218   1.0147  158.562   2.4844  156.068   3.1390  162.746   4.0649  124.904   1.2566  127.533   1.5937 -2.629578 2.029467 
1 1 1    7    3   44 o  170.959   1.0430  292.122   3.5607  286.935   4.8822  298.016   5.2044  169.342   1.4415  172.576   1.5079 -3.234085 2.086037 
1 1 1    7    3   45 o  125.620   0.8630  157.832   2.1650  157.051   2.9794  158.706   3.1514  125.292   1.1890  125.948   1.2511 -0.6553574 1.725958 
1 1 1    7    3   46 f  193.473   1.1492  374.382   4.4327  371.074   6.0222  378.293   6.5485  192.548   1.5638  194.398   1.6843 -1.850220 2.298338 
1 1 1    7    3   47 o   36.537   1.0918   13.434   0.7875   13.843   1.0424   12.892   1.2018   37.190   1.4015   35.884   1.6746 1.306664 2.183652 
1 1 1    7    3   48 o   51.024   0.8227   26.051   0.8357   26.056   1.1293   26.045   1.2427   51.031   1.1065   51.017   1.2179 0.1393127E-01 1.645484 
1 1 1    7    3   49 o  111.543   0.7504  124.177   1.6708  119.686   2.2790  129.395   2.4567  109.369   1.0419  113.716   1.0802 -4.346687 1.500793 
1 1 1    7    3   50 o   88.526   0.6915   78.463   1.2232   77.177   1.7611   79.662   1.7001   87.823   1.0027   89.228   0.9527 -1.405052 1.383069 
1 1 1    7    3   51 o   18.039   1.5288   3.2993   0.5447   3.8266   0.7616   2.7472   0.7794   19.536   1.9494   16.543   2.3556 2.993015 3.057616 
1 1 1    7    3   52 o   78.440   0.6443   61.569   1.0107   61.608   1.4364   61.531   1.4223   78.464   0.9153   78.415   0.9069 0.4868317E-01 1.288521 
1 1 1    7    3   53 o   57.804   0.6269   33.430   0.7244   32.153   1.0164   34.749   1.0327   56.682   0.8966   58.926   0.8763 -2.244114 1.253721 
1 1 1    7    3   54 o   45.640   0.6538   20.855   0.5964   21.824   0.8464   19.899   0.8404   46.695   0.9064   44.586   0.9424 2.108833 1.307528 
1 1 1    7    3   55 o   8.8502   2.0794   0.6990   0.4425   0.3953   0.5987   1.0647   0.6569   7.5134   2.8646   10.187   3.0150 -2.673566 4.158887 
1 1 1    7    3   56 o   79.328   0.6108   63.004   0.9691   62.992   1.3760   63.016   1.3649   79.320   0.8674   79.336   0.8602 -0.1549530E-01 1.221636 
1 1 1    7    3   57 o   39.822   0.5778   15.905   0.4585   16.244   0.6262   15.514   0.6732   40.281   0.7773   39.362   0.8551 0.9195557 1.155639 
1 1 1    7    3   58 o   21.134   0.8643   4.4627   0.3645   4.0880   0.4982   4.8941   0.5346   20.183   1.2341   22.085   1.2103 -1.901842 1.728531 
1 1 1    7    3   59 o   28.523   0.7893   8.3447   0.4202   7.6484   0.7247   8.6973   0.5158   27.588   1.3135   29.459   0.8754 -1.871347 1.578509 
1 1 1    7    3   60 f   9.2443   1.7066   0.8773   0.3216   1.1616   0.4875   0.6581   0.4280   10.477   2.3800   8.0121   2.4465 2.464552 3.413146 
1 1 1    7    3   61 o   57.466   0.4836   33.089   0.5558   33.547   0.7915   32.643   0.7807   57.859   0.6840   57.074   0.6839 0.7846375 0.9672650 
1 1 1    7    3   62 o   41.565   0.4541   17.044   0.3627   18.280   0.6129   16.377   0.4499   42.695   0.7177   40.434   0.5563 2.260784 0.9081023 
1 1 1    7    3   63 o   13.467   1.0627   1.7927   0.2582   1.9592   0.4935   1.7299   0.3030   13.842   1.7827   13.091   1.1575 0.7516899 2.125469 
1 1 1    7    3   64 o   16.120   0.8880   2.7210   0.2374   2.4756   0.4916   2.7956   0.2710   15.568   1.5790   16.673   0.8128 -1.104722 1.775937 
1 1 1    7    3   65 o   10.082   1.2663   1.2873   0.2079   0.6665   0.3915   1.5310   0.2454   7.8562   2.3282   12.307   0.9968 -4.450777 2.532593 
1 1 1    7    3   66 o   18.654   0.7004   3.5701   0.2149   3.4496   0.4574   3.6042   0.2435   18.378   1.2444   18.931   0.6431 -0.5532169 1.400739 
1 1 1    7    3   67 o   24.489   0.4513   6.2832   0.1856   5.5836   0.3758   6.5091   0.2135   23.503   0.7994   25.475   0.4191 -1.972198 0.9025979 
1 1 1    7    3   68 o   11.682   0.7313   1.2770   0.1529   1.6682   0.3067   1.1478   0.1763   12.726   1.2052   10.638   0.8288 2.087585 1.462628 
1 1 1    7    3   69 o   21.728   0.4438   4.7745   0.1575   4.7721   0.3416   4.7752   0.1775   21.655   0.7888   21.801   0.4070 -0.1463280 0.8876009 
1 1 1    7    3   70 o   6.1897   1.1190   0.4844   0.1438   0.1950   0.2823   0.5858   0.1671   4.8900   1.9402   7.4894   1.1155 -2.599373 2.238003 
1 1 1    7    3   71 o   4.9290   1.1470   0.2801   0.1340   0.1438   0.2449   0.3384   0.1601   4.3971   1.7828   5.4610   1.4437 -1.063861 2.294007 
1 1 1    7    3   72 f   6.6507   1.0113   0.4716   0.1208   0.6074   0.2275   0.4183   0.1426   7.1657   1.6248   6.1356   1.2047 1.030145 2.022697 
1 1 1    7    3   73 o   3.3739   1.0119   0.0535   0.1088   0.0532   0.2068   0.0536   0.1279   3.6531   1.5701   3.0947   1.2768 0.5583613 2.023704 
1 1 1    7    3   74 o   3.1865   0.9505   0.0592   0.0999   0.0122   0.1804   0.0799   0.1199   3.2211   1.4236   3.1519   1.2600 0.6913710E-01 1.901098 
1 1 1    7    3   75 f   4.9863   0.9452   0.3095   0.0848   0.2945   0.1999   0.3128   0.0937   4.6215   1.6755   5.3511   0.8755 -0.7295537 1.890416 
1 1 1    7    3   76 o   8.8486   0.5253   0.7701   0.0811   0.9825   0.1679   0.7056   0.0926   9.4581   0.8878   8.2392   0.5619 1.218919 1.050677 
1 1 1    7    3   77 o   5.7596   0.7437   0.4116   0.0649   0.3288   0.1430   0.4330   0.0728   5.0657   1.3763   6.4535   0.5639 -1.387775 1.487363 
1 1 1    7    3   78 o   2.6526   0.7690   0.0500   0.0572   0.0469   0.1218   0.0509   0.0647   2.8727   1.2189   2.4325   0.9381 0.4401717 1.538071 
1 1 1    7    3   79 o   3.8602   0.7140   0.1801   0.0567   0.1323   0.0897   0.2119   0.0732   3.3801   1.1293   4.3404   0.8740 -0.9602613 1.428037 
1 1 1    7    3   80 o   3.0479   0.7282   0.0946   0.0614  -0.0084   0.0953   0.1677   0.0803   2.3136   1.0269   3.7821   1.0327 -1.468468 1.456412 
1 1 1    7    3   81 o   3.5795   0.6671   0.1508   0.0490   0.1189   0.0756   0.1738   0.0643   3.2241   1.0354   3.9349   0.8413 -0.7108278 1.334120 
1 1 1    7    3   82 o   1.8746   0.5982  -0.0237   0.0474  -0.0159   0.0715  -0.0298   0.0634   1.9772   0.8831   1.7720   0.8072 0.2051961 1.196402 
1 1 1    7    4    0 o  482.824   2.4352  2331.70   33.253  2331.70   33.253  2331.70   33.253  482.824   3.4439  482.824   3.4439 0.000000 0.000000 
1 1 1    7    4    1 o  223.032   1.4187  497.156   6.3257  487.429   8.7950  507.581   9.1049  220.773   1.9919  225.291   2.0207 -4.517410 2.837391 
1 1 1    7    4    2 o  508.191   2.5505  2580.41   25.900  2640.37   37.581  2526.17   35.744  513.807   3.6571  502.576   3.5561 11.23184 5.101030 
1 1 1    7    4    3 f  391.333   2.0215  1530.81   15.814  1507.82   21.978  1555.49   22.773  388.288   2.8301  394.379   2.8872 -6.090210 4.042923 
1 1 1    7    4    4 o  837.287   4.0983  7012.39   68.620  7070.86   97.975  6956.10   96.137  840.710   5.8269  833.864   5.7645 6.846802 8.196502 
1 1 1    7    4    5 o  791.248   3.8772  6263.09   61.355  6242.25   86.432  6284.25   87.111  789.922   5.4709  792.574   5.4954 -2.651733 7.754423 
1 1 1    7    4    6 o  953.905   4.6534  9102.56   88.753  9212.32  127.285  8998.69  123.819  959.495   6.6329  948.315   6.5284 11.18085 9.306732 
1 1 1    7    4    7 o  621.599   3.2099  3865.19   39.906  3870.98   56.535  3859.44   56.336  622.063   4.5442  621.136   4.5349 0.9273071 6.419884 
1 1 1    7    4    8 o  397.487   2.3700  1580.19   18.716  1581.34   28.145  1579.27   25.059  397.612   3.5392  397.362   3.1532 0.2496948 4.740089 
1 1 1    7    4    9 o  381.545   2.2627  1455.06   17.255  1483.05   24.954  1429.42   23.886  385.057   3.2403  378.033   3.1592 7.023712 4.525484 
1 1 1    7    4   10 o  643.232   3.6594  4140.04   47.073  4163.91   67.064  4116.85   66.090  645.058   5.1983  641.406   5.1520 3.651794 7.318825 
1 1 1    7    4   11 o  452.633   2.5675  2050.11   23.235  2076.93   32.566  2022.31   33.160  455.651   3.5736  449.614   3.6876 6.037170 5.135033 
1 1 1    7    4   12 f  396.905   2.4069  1575.98   19.080  1577.93   26.313  1573.82   27.708  397.167   3.3126  396.642   3.4928 0.5244446 4.813852 
1 1 1    7    4   13 o   94.134   1.3852   88.588   2.6075   90.570   3.7305   86.694   3.6460   95.163   1.9601   93.104   1.9580 2.058990 2.770491 
1 1 1    7    4   14 o  306.094   1.8741  936.945   11.470  929.485   16.013  944.806   16.437  304.844   2.6264  307.345   2.6741 -2.501007 3.748201 
1 1 1    7    4   15 o  229.233   1.8240  524.737   8.3226  533.928   12.440  517.290   11.198  231.045   2.6921  227.420   2.4619 3.624573 3.648069 
1 1 1    7    4   16 o  248.521   1.6066  617.667   7.9852  621.854   11.369  613.589   11.218  249.352   2.2797  247.690   2.2646 1.662399 3.213295 
1 1 1    7    4   17 o  452.970   2.4896  2052.47   22.554  2051.04   31.837  2053.91   31.955  452.812   3.5155  453.129   3.5261 -0.3163757 4.979143 
1 1 1    7    4   18 o  112.347   1.5564  126.118   3.4954  131.161   5.0269  121.396   4.8636  114.519   2.1948  110.174   2.2073 4.345718 3.112721 
1 1 1    7    4   19 o  238.433   1.8492  569.071   8.7746  573.663   11.862  563.520   13.040  239.498   2.4764  237.367   2.7468 2.130264 3.698302 
1 1 1    7    4   20 o  253.430   1.5366  642.984   7.7650  651.373   10.616  633.332   11.387  255.210   2.0799  251.649   2.2625 3.560959 3.073231 
1 1 1    7    4   21 o  112.499   1.5785  126.184   3.5220  129.487   5.3679  123.688   4.6671  113.787   2.3587  111.211   2.0983 2.575851 3.156977 
1 1 1    7    4   22 o  419.456   2.4644  1757.17   20.499  1779.55   31.172  1740.11   27.210  421.801   3.6951  417.110   3.2617 4.690918 4.928735 
1 1 1    7    4   23 o  179.980   1.2219  323.919   4.3980  318.735   6.1926  329.196   6.2471  178.527   1.7344  181.433   1.7216 -2.906036 2.443745 
1 1 1    7    4   24 o  505.491   2.6874  2555.43   27.139  2564.37   39.356  2547.32   37.473  506.331   3.8864  504.651   3.7128 1.680450 5.374832 
1 1 1    7    4   25 o  295.546   1.6395  873.282   9.6864  864.933   13.466  882.234   13.944  294.083   2.2895  297.009   2.3473 -2.925995 3.278989 
1 1 1    7    4   26 o   53.356   2.3900   28.535   2.5431   26.132   3.6041   30.918   3.5891   51.113   3.5256   55.598   3.2277 -4.485287 4.779940 
1 1 1    7    4   27 o  442.254   2.4411  1955.90   21.586  1934.76   30.111  1978.25   30.960  439.798   3.4233  444.711   3.4809 -4.912933 4.882190 
1 1 1    7    4   28 o  282.548   1.9314  799.128   10.894  809.921   15.016  787.135   15.830  284.565   2.6385  280.530   2.8214 4.035034 3.862871 
1 1 1    7    4   29 o  620.331   3.5443  3850.42   43.688  3848.17   58.542  3853.25   65.633  620.150   4.7200  620.512   5.2886 -0.3622437 7.088529 
1 1 1    7    4   30 o  479.127   2.6173  2295.04   25.065  2257.71   34.727  2335.65   36.213  475.064   3.6550  483.190   3.7473 -8.126160 5.234612 
1 1 1    7    4   31 o  404.540   2.2400  1636.76   18.120  1623.65   25.342  1650.48   25.919  402.884   3.1451  406.197   3.1905 -3.313599 4.480043 
1 1 1    7    4   32 o  226.761   1.5181  514.334   6.8303  514.633   9.1056  513.949   10.328  226.839   2.0071  226.684   2.2782 0.1553345 3.036175 
1 1 1    7    4   33 f  178.486   1.6656  317.320   5.8366  311.886   7.5338  325.478   9.2308  176.586   2.1332  180.385   2.5586 -3.799042 3.331223 
1 1 1    7    4   34 o  378.603   2.5256  1436.19   18.991  1417.90   28.499  1450.79   25.470  376.419   3.7855  380.788   3.3444 -4.369598 5.051256 
1 1 1    7    4   35 o  263.099   1.6474  690.926   8.5964  703.844   13.082  681.109   11.404  265.254   2.4660  260.945   2.1852 4.309601 3.294838 
1 1 1    7    4   36 o  260.645   1.5211  679.362   7.9248  673.120   11.003  686.090   11.424  259.402   2.1208  261.887   2.1811 -2.484650 3.042148 
1 1 1    7    4   37 o  209.668   1.2941  439.792   5.4254  442.358   7.6078  437.137   7.7392  210.291   1.8089  209.045   1.8511 1.246063 2.588156 
1 1 1    7    4   38 o  223.155   1.3337  497.898   5.9469  492.229   8.2160  504.138   8.6188  221.823   1.8519  224.487   1.9197 -2.664307 2.667346 
1 1 1    7    4   39 o  367.628   2.0163  1352.45   14.820  1338.48   20.646  1367.30   21.285  365.673   2.8230  369.582   2.8795 -3.908661 4.032532 
1 1 1    7    4   40 o  189.341   1.2123  358.290   4.5693  354.931   6.1582  362.405   6.8158  188.358   1.6347  190.324   1.7906 -1.965378 2.424536 
1 1 1    7    4   41 o   60.970   1.1512   37.199   1.3968   37.283   1.8850   37.097   2.0800   61.047   1.5439   60.892   1.7079 0.1548729 2.302315 
1 1 1    7    4   42 o   77.093   0.9764   59.296   1.4989   57.829   2.0164   61.107   2.2408   76.032   1.3260   78.154   1.4336 -2.122398 1.952806 
1 1 1    7    4   43 o   79.461   0.9268   63.238   1.4673   64.020   1.9976   62.322   2.1624   79.996   1.2485   78.925   1.3699 1.071320 1.853526 
1 1 1    7    4   44 o   70.249   1.0147   49.384   1.4163   49.422   1.8978   49.336   2.1278   70.282   1.3501   70.216   1.5152 0.6604004E-01 2.029434 
1 1 1    7    4   45 o  134.025   0.9369  179.417   2.5051  175.556   3.4084  183.954   3.6942  132.462   1.2866  135.588   1.3623 -3.126694 1.873794 
1 1 1    7    4   46 o  145.087   0.9622  210.331   2.7867  205.731   3.8080  215.635   4.0891  143.385   1.3279  146.790   1.3928 -3.405731 1.924401 
1 1 1    7    4   47 o  103.231   0.8089  106.439   1.6650  104.325   2.2582  108.957   2.4646  102.112   1.1058  104.351   1.1809 -2.238419 1.617782 
1 1 1    7    4   48 o   25.961   1.4244   6.6915   0.7262   6.4457   0.9341   7.0672   1.1546   25.367   1.8411   26.554   2.1740 -1.186169 2.848878 
1 1 1    7    4   49 o  161.223   1.0029  260.054   3.2307  256.394   4.4618  264.087   4.6842  160.035   1.3940  162.411   1.4421 -2.376831 2.005700 
1 1 1    7    4   50 o  108.990   0.7438  118.680   1.6169  116.400   2.1977  121.371   2.3875  107.853   1.0188  110.127   1.0840 -2.274040 1.487614 
1 1 1    7    4   51 o  110.109   0.8064  120.696   1.7479  117.759   2.2660  125.012   2.7465  108.473   1.0445  111.746   1.2289 -3.273224 1.612838 
1 1 1    7    4   52 o   41.655   0.8873   17.300   0.7313   17.876   1.1274   16.881   0.9609   42.248   1.3342   41.062   1.1701 1.186222 1.774624 
1 1 1    7    4   53 o   66.319   0.6934   44.009   0.9195   45.207   1.3143   42.860   1.2869   67.203   0.9778   65.435   0.9834 1.768021 1.386773 
1 1 1    7    4   54 o   51.024   0.6834   26.007   0.6966   24.853   0.9578   27.302   1.0149   49.826   0.9612   52.223   0.9717 -2.397331 1.366807 
1 1 1    7    4   55 o   48.866   0.6436   23.776   0.6264   25.295   0.9387   22.556   0.8410   50.264   0.9337   47.467   0.8859 2.796467 1.287135 
1 1 1    7    4   56 o   34.397   0.7421   11.725   0.5077   13.279   0.7662   10.509   0.6780   36.407   1.0523   32.388   1.0467 4.019524 1.484156 
1 1 1    7    4   57 o   30.146   0.7673   9.1153   0.4608   9.0267   0.6804   9.1903   0.6263   30.007   1.1338   30.284   1.0341 -0.2771168 1.534529 
1 1 1    7    4   58 o   50.959   0.6092   26.352   0.6029   24.533   0.9582   27.543   0.7756   49.473   0.9685   52.445   0.7395 -2.972172 1.218486 
1 1 1    7    4   59 o   24.999   0.7550   6.2466   0.3739   6.4410   0.5732   6.1026   0.4933   25.331   1.1315   24.667   1.0000 0.6643162 1.510052 
1 1 1    7    4   60 o   45.586   0.4832   20.817   0.4397   20.790   0.6417   20.842   0.6037   45.555   0.7044   45.616   0.6617 -0.6122589E-01 0.9664500 
1 1 1    7    4   61 o   50.385   0.4883   25.450   0.4920   26.025   0.6944   24.870   0.6971   50.958   0.6814   49.811   0.6998 1.146683 0.9766840 
1 1 1    7    4   62 o   16.627   0.8219   2.7146   0.2696   3.4001   0.4200   2.2342   0.3516   18.369   1.1433   14.886   1.1811 3.482415 1.643798 
1 1 1    7    4   63 o   16.662   0.7504   2.8547   0.2442   2.4843   0.3728   3.1332   0.3232   15.678   1.1889   17.645   0.9159 -1.966678 1.500799 
1 1 1    7    4   64 o   5.1698   1.4902   0.1296   0.2368   0.0363   0.4054   0.1779   0.2918   5.2305   2.2215   5.1091   1.9871 0.1213655 2.980486 
1 1 1    7    4   65 o   20.565   0.5335   4.3112   0.2117   4.0448   0.3427   4.4756   0.2692   20.025   0.8556   21.105   0.6377 -1.079901 1.067088 
1 1 1    7    4   66 o   8.9728   1.2468   0.8591   0.2124   0.9109   0.3346   0.8242   0.2748   9.1599   1.8911   8.7857   1.6254 0.3741655 2.493608 
1 1 1    7    4   67 o   5.3543   1.4307   0.2248   0.1960   0.3228   0.3564   0.1823   0.2346   5.9652   2.2261   4.7434   1.7977 1.221771 2.861365 
1 1 1    7    4   68 o   14.500   0.6748   2.2497   0.1780   1.8736   0.3114   2.4320   0.2169   13.490   1.1543   15.511   0.6991 -2.021233 1.349518 
1 1 1    7    4   69 o   12.679   0.6501   1.5696   0.1576   1.9221   0.2753   1.3977   0.1922   13.655   1.0081   11.703   0.8211 1.951443 1.300130 
1 1 1    7    4   70 o   3.4862   1.0790  -0.0146   0.1447  -0.1680   0.2475   0.0651   0.1784   3.3236   1.5445   3.6489   1.5070 -0.3252535 2.157920 
1 1 1    7    4   71 o   5.0295   1.1754   0.2759   0.1342   0.3398   0.2189   0.2374   0.1699   5.4125   1.7640   4.6465   1.5539 0.7659340 2.350817 
1 1 1    7    4   72 o   5.0319   1.0614   0.2987   0.1134   0.2607   0.1938   0.3185   0.1398   4.7869   1.6579   5.2769   1.3257 -0.4899797 2.122782 
1 1 1    7    4   73 o   4.5421   1.0236   0.2404   0.1032   0.2351   0.1687   0.2436   0.1304   4.5062   1.5481   4.5780   1.3395 -0.7176828E-01 2.047169 
1 1 1    7    4   74 o   5.0002   0.9178   0.3011   0.0919   0.2975   0.1425   0.3036   0.1203   4.9196   1.3881   5.0808   1.2010 -0.1612010 1.835559 
1 1 1    7    4   75 o   9.7813   0.4399   0.9794   0.0730   1.0487   0.1517   0.9584   0.0833   9.8841   0.7672   9.6786   0.4306 0.2055397 0.8797975 
1 1 1    7    4   76 o   3.8239   0.8874   0.1637   0.0727   0.2241   0.1358   0.1394   0.0861   4.1946   1.3891   3.4531   1.1048 0.7415152 1.774824 
1 1 1    7    4   77 o   3.3209   0.8088   0.1193   0.0740   0.0064   0.1165   0.1958   0.0959   2.6063   1.1489   4.0354   1.1387 -1.429172 1.617611 
1 1 1    7    4   78 o   3.8098   0.7303   0.1687   0.0536   0.1685   0.1008   0.1688   0.0633   3.7424   1.1950   3.8772   0.8397 -0.1347969 1.460521 
1 1 1    7    4   79 o   2.7313   0.7596   0.0503   0.0654  -0.0159   0.0929   0.1153   0.0920   2.2456   1.0046   3.2170   1.1397 -0.9713731 1.519209 
1 1 1    7    4   80 o   4.5498   0.6264   0.2422   0.0543   0.1717   0.0829   0.2950   0.0718   3.8182   1.0526   5.2815   0.6793 -1.463269 1.252770 
1 1 1    7    4   81 o   2.4816   0.6849   0.0490   0.0508   0.0131   0.0781   0.0754   0.0669   2.2548   0.9668   2.7084   0.9705 -0.4536605 1.369887 
1 1 1    7    4   82 o   2.8496   0.6632   0.0893   0.0435   0.0866   0.0674   0.0912   0.0569   2.8362   0.9779   2.8630   0.8960 -0.2681375E-01 1.326332 
1 1 1    7    5    0 o  140.835   1.4290  198.474   5.6896  198.474   5.6896  198.474   5.6896  140.835   2.0209  140.835   2.0209 0.000000 0.000000 
1 1 1    7    5    1 o  268.924   1.5185  721.994   8.1567  746.846   11.911  700.047   11.193  273.275   2.1793  264.574   2.1153 8.699951 3.037083 
1 1 1    7    5    2 o  247.258   1.4767  611.551   7.2973  615.310   10.148  607.524   10.501  248.046   2.0455  246.471   2.1304 1.575058 2.953393 
1 1 1    7    5    3 o  893.494   4.5674  7988.37   81.611  8038.33  116.338  7939.97  114.514  896.241   6.4903  890.747   6.4280 5.494263 9.134729 
1 1 1    7    5    4 o  426.109   2.5859  1816.13   22.007  1815.87   30.337  1816.42   31.974  426.080   3.5600  426.139   3.7516 -0.5868530E-01 5.171854 
1 1 1    7    5    5 o  650.610   3.7101  4235.02   48.273  4256.49   68.753  4214.15   67.793  652.235   5.2706  648.986   5.2230 3.248901 7.420144 
1 1 1    7    5    6 o  222.935   2.4029  499.701   10.356  486.937   16.869  507.420   13.119  220.631   3.8230  225.238   2.9121 -4.607758 4.805804 
1 1 1    7    5    7 o  723.920   4.1086  5244.65   59.484  5215.88   83.664  5274.07   84.590  721.914   5.7946  725.927   5.8264 -4.012878 8.217296 
1 1 1    7    5    8 o  200.230   1.6426  401.124   6.5576  399.079   9.6497  402.879   8.9388  199.754   2.4154  200.705   2.2269 -0.9511566 3.285275 
1 1 1    7    5    9 o  203.033   1.4130  412.181   5.7372  418.861   8.1846  405.729   8.0444  204.649   1.9997  201.416   1.9970 3.233429 2.826045 
1 1 1    7    5   10 o  294.565   1.8418  867.658   10.849  879.618   15.503  856.180   15.188  296.554   2.6139  292.577   2.5955 3.977173 3.683617 
1 1 1    7    5   11 o  387.995   2.4661  1506.30   18.992  1508.87   25.358  1503.01   28.661  388.381   3.2645  387.608   3.6971 0.7721863 4.932130 
1 1 1    7    5   12 o  264.627   1.7047  700.397   9.0222  700.471   12.716  700.322   12.804  264.642   2.4024  264.613   2.4193 0.2838135E-01 3.409494 
1 1 1    7    5   13 o  180.447   1.6013  327.127   5.5053  330.556   6.8362  320.800   9.2861  181.803   1.8801  179.092   2.5926 2.711227 3.202523 
1 1 1    7    5   14 o  158.915   1.4194  252.521   4.4880  253.018   6.6987  252.117   6.0456  159.055   2.1058  158.774   1.9038 0.2815247 2.838804 
1 1 1    7    5   15 o  361.488   1.9580  1306.36   14.150  1328.59   20.361  1285.59   19.680  364.461   2.7933  358.515   2.7446 5.945374 3.916021 
1 1 1    7    5   16 o  272.697   1.5649  743.439   8.5324  755.641   12.241  731.909   11.899  274.872   2.2267  270.522   2.1994 4.350372 3.129740 
1 1 1    7    5   17 o  494.955   2.7316  2443.20   26.782  2503.22   41.020  2398.60   35.360  500.227   4.1001  489.683   3.6104 10.54395 5.463181 
1 1 1    7    5   18 o  393.472   2.1173  1549.04   16.589  1554.52   22.456  1542.46   24.613  394.241   2.8480  392.702   3.1337 1.539246 4.234533 
1 1 1    7    5   19 o  353.163   1.9166  1248.05   13.500  1238.44   19.802  1256.40   18.453  351.890   2.8137  354.435   2.6031 -2.545013 3.833171 
1 1 1    7    5   20 o   49.491   2.2447   24.201   2.2084   21.460   2.9423   27.737   3.3419   46.321   3.1760   52.662   3.1730 -6.340664 4.489403 
1 1 1    7    5   21 o  145.396   1.2392  212.478   3.5705  220.292   4.7903  202.709   5.3558  148.419   1.6138  142.372   1.8809 6.047302 2.478332 
1 1 1    7    5   22 o  483.424   2.4127  2337.38   23.327  2346.11   33.105  2328.76   32.875  484.321   3.4177  482.527   3.4065 1.793365 4.825463 
1 1 1    7    5   23 o   96.294   1.2104   92.827   2.3128   93.523   3.0895   91.941   3.4884   96.705   1.5974   95.883   1.8191 0.8221741 2.420883 
1 1 1    7    5   24 o  639.494   3.2945  4090.30   41.956  4100.33   62.317  4081.99   56.743  640.199   4.8670  638.789   4.4414 1.410217 6.588967 
1 1 1    7    5   25 f  147.535   1.3479  215.900   3.8475  210.864   4.8336  224.609   6.3564  145.208   1.6644  149.863   2.1207 -4.655029 2.695849 
1 1 1    7    5   26 o  107.313   1.1092  115.134   2.3737  115.610   3.4973  114.728   3.2322  107.519   1.6264  107.108   1.5089 0.4104385 2.218498 
1 1 1    7    5   27 o  338.016   1.7919  1143.00   12.103  1149.11   16.778  1136.38   17.474  338.958   2.4750  337.074   2.5920 1.884644 3.583862 
1 1 1    7    5   28 o  507.822   2.7242  2581.14   27.408  2589.37   36.386  2570.34   41.672  508.772   3.5758  506.871   4.1107 1.900482 5.448370 
1 1 1    7    5   29 o  314.684   2.1664  990.314   13.633  1007.65   19.437  973.526   19.127  317.394   3.0620  311.973   3.0654 5.420776 4.332762 
1 1 1    7    5   30 o  284.132   1.8895  807.638   10.656  808.739   14.223  806.229   16.087  284.357   2.5010  283.908   2.8331 0.4491882 3.779065 
1 1 1    7    5   31 o  181.557   1.3876  329.486   5.0372  340.286   7.2176  319.230   7.0333  184.456   1.9565  178.658   1.9684 5.797974 2.775292 
1 1 1    7    5   32 o  261.927   1.7744  685.562   9.2023  681.548   12.166  690.929   14.068  261.037   2.3304  262.818   2.6763 -1.781342 3.548715 
1 1 1    7    5   33 o  208.325   1.4397  433.794   5.9940  427.375   8.2898  440.827   8.6769  206.711   2.0052  209.938   2.0665 -3.226807 2.879468 
1 1 1    7    5   34 o  344.382   2.4001  1186.47   16.489  1190.14   24.213  1183.30   22.517  344.871   3.5105  343.893   3.2738 0.9780884 4.800105 
1 1 1    7    5   35 o  254.104   1.5851  645.443   8.0493  635.106   11.126  656.796   11.660  251.972   2.2077  256.236   2.2752 -4.263916 3.170291 
1 1 1    7    5   36 o   87.074   1.3416   76.469   2.3088   80.669   3.0907   71.165   3.4729   89.804   1.7208   84.344   2.0588 5.460121 2.683217 
1 1 1    7    5   37 o  127.123   1.2304  161.023   3.1028  166.440   4.7311  156.935   4.1101  128.990   1.8339  125.257   1.6407 3.733109 2.460700 
1 1 1    7    5   38 o   97.470   1.1065   95.179   2.1493   96.949   2.9346   93.131   3.1568   98.451   1.4904   96.490   1.6358 1.960762 2.212962 
1 1 1    7    5   39 o   52.617   1.5067   27.900   1.5684   29.271   2.1019   26.178   2.3560   54.088   1.9430   51.146   2.3032 2.942226 3.013336 
1 1 1    7    5   40 o  175.146   1.1760  306.547   4.1131  300.956   5.6396  312.900   6.0120  173.444   1.6258  176.849   1.6998 -3.404785 2.352085 
1 1 1    7    5   41 o  165.829   1.1394  273.664   3.7074  267.817   4.7753  282.537   5.8822  163.618   1.4593  168.040   1.7502 -4.421631 2.278789 
1 1 1    7    5   42 o   58.332   1.3028   34.087   1.5183   35.660   2.1375   32.484   2.1571   59.694   1.7904   56.971   1.8932 2.722923 2.605686 
1 1 1    7    5   43 o  134.796   1.0887  181.780   2.9010  181.560   3.8216  182.079   4.4565  134.707   1.4185  134.886   1.6519 -0.1792603 2.177384 
1 1 1    7    5   44 o   66.583   0.9877   44.644   1.3041   47.025   1.7635   41.771   1.9374   68.557   1.2861   64.608   1.4994 3.948715 1.975403 
1 1 1    7    5   45 o   58.006   1.0150   33.675   1.1672   33.697   1.5519   33.646   1.7712   58.031   1.3371   57.981   1.5273 0.4965973E-01 2.029944 
1 1 1    7    5   46 o   51.981   1.0180   27.066   1.0494   27.218   1.3985   26.869   1.5877   52.152   1.3408   51.810   1.5322 0.3417015 2.035995 
1 1 1    7    5   47 o  159.490   1.0242  254.226   3.2611  248.603   4.4591  260.691   4.7815  157.600   1.4147  161.379   1.4815 -3.779068 2.048444 
1 1 1    7    5   48 o   79.101   0.9022   63.025   1.4006   64.843   1.8279   60.441   2.1795   80.498   1.1354   77.704   1.4025 2.794617 1.804430 
1 1 1    7    5   49 o   93.977   0.8228   88.510   1.5415   90.022   2.1068   86.769   2.2614   94.845   1.1107   93.109   1.2144 1.736343 1.645694 
1 1 1    7    5   50 o   80.943   0.7899   65.295   1.2659   63.688   1.6668   67.485   1.9462   79.775   1.0447   82.110   1.1851 -2.334946 1.579802 
1 1 1    7    5   51 o   13.901   2.2865   1.9985   0.6238   2.4089   0.9337   1.6675   0.8384   15.177   3.1783   12.626   3.2881 2.551528 4.573077 
1 1 1    7    5   52 o   49.556   0.7704   24.420   0.7339   23.999   0.9151   25.179   1.2286   48.969   0.9344   50.144   1.2251 -1.174568 1.540755 
1 1 1    7    5   53 o   93.397   0.6508   87.314   1.2155   88.135   1.7180   86.491   1.7201   93.838   0.9154   92.957   0.9252 0.8804550 1.301501 
1 1 1    7    5   54 o   53.375   0.5892   28.475   0.6280   27.881   0.8607   29.152   0.9184   52.781   0.8153   53.969   0.8509 -1.187305 1.178423 
1 1 1    7    5   55 o   35.659   0.6429   12.729   0.4584   12.963   0.6524   12.502   0.6443   35.982   0.9066   35.336   0.9117 0.6460457 1.285770 
1 1 1    7    5   56 o   52.523   0.5288   27.614   0.5554   27.030   0.7838   28.203   0.7871   51.965   0.7542   53.081   0.7414 -1.116829 1.057629 
1 1 1    7    5   57 f   60.847   0.5178   37.001   0.6295   35.081   0.8706   39.105   0.9114   59.195   0.7353   62.498   0.7291 -3.303722 1.035545 
1 1 1    7    5   58 o   58.821   0.4851   34.634   0.5707   34.088   0.7985   35.203   0.8158   58.348   0.6843   59.294   0.6880 -0.9462700 0.9702985 
1 1 1    7    5   59 o   20.531   0.8760   4.3131   0.3461   3.9323   0.5590   4.5497   0.4406   19.768   1.4139   21.295   1.0346 -1.526104 1.751996 
1 1 1    7    5   60 o   12.058   1.4113   1.4736   0.3205   1.4027   0.3998   1.6012   0.5360   11.775   1.6978   12.342   2.2550 -0.5677357 2.822634 
1 1 1    7    5   61 o   26.047   0.5088   6.7766   0.2643   6.4696   0.3581   7.1439   0.3917   25.403   0.7049   26.692   0.7338 -1.288282 1.017514 
1 1 1    7    5   62 o   13.659   0.8762   1.8918   0.2381   1.9786   0.3255   1.7918   0.3492   14.005   1.1621   13.312   1.3117 0.6932974 1.752434 
1 1 1    7    5   63 o   12.557   0.8235   1.5862   0.2063   1.7064   0.3053   1.4852   0.2798   12.991   1.1751   12.122   1.1539 0.8687754 1.646905 
1 1 1    7    5   64 o   23.061   0.3901   5.3343   0.1799   5.3578   0.2538   5.3105   0.2551   23.113   0.5492   23.010   0.5543 0.1027985 0.7802574 
1 1 1    7    5   65 o   18.562   0.4400   3.4636   0.1631   3.4471   0.2374   3.4783   0.2244   18.517   0.6411   18.607   0.6029 -0.8929634E-01 0.8800786 
1 1 1    7    5   66 o   25.496   0.4165   6.6632   0.2032   6.0691   0.3324   7.0175   0.2567   24.549   0.6770   26.443   0.4854 -1.893330 0.8330296 
1 1 1    7    5   67 o   6.8927   1.2795   0.5433   0.1701   0.4264   0.3230   0.5882   0.2001   6.3638   2.1427   7.4217   1.3991 -1.057888 2.558995 
1 1 1    7    5   68 o   4.2002   1.1750   0.1143   0.1507  -0.0467   0.2593   0.1964   0.1853   3.8595   1.7060   4.5410   1.6160 -0.6815021 2.349927 
1 1 1    7    5   69 o   8.5608   0.8462   0.7203   0.1401   0.9731   0.2377   0.5857   0.1735   9.6295   1.2344   7.4920   1.1578 2.137442 1.692386 
1 1 1    7    5   70 o   5.8560   1.0490   0.3987   0.1204   0.3324   0.2060   0.4330   0.1483   5.4122   1.7066   6.2998   1.2204 -0.8875561 2.098055 
1 1 1    7    5   71 o   12.075   0.4567   1.5355   0.0997   1.3768   0.1803   1.6053   0.1197   11.554   0.7802   12.597   0.4749 -1.043271 0.9133558 
1 1 1    7    5   72 f   7.2222   0.7647   0.5569   0.1093   0.5785   0.1684   0.5412   0.1436   7.3097   1.1516   7.1347   1.0064 0.1749873 1.529400 
1 1 1    7    5   73 o   3.5760   0.9576   0.1252   0.0938   0.0834   0.1572   0.1484   0.1169   3.4506   1.4182   3.7014   1.2870 -0.2507944 1.915142 
1 1 1    7    5   74 o   7.0012   0.4949   0.5277   0.0564   0.4922   0.1196   0.5378   0.0639   6.7425   0.8866   7.2599   0.4401 -0.5174499 0.9898335 
1 1 1    7    5   75 o   4.2309   0.9613   0.2146   0.0873   0.2710   0.1561   0.1890   0.1053   4.5246   1.4893   3.9372   1.2158 0.5874016 1.922521 
1 1 1    7    5   76 o   3.6598   0.8350   0.1659   0.0758   0.0633   0.1297   0.2190   0.0934   3.0235   1.2690   4.2961   1.0857 -1.272600 1.670067 
1 1 1    7    5   77 o   6.4685   0.5680   0.5031   0.0598   0.3495   0.1090   0.5691   0.0715   5.4997   1.0294   7.4374   0.4804 -1.937713 1.136007 
1 1 1    7    5   78 o   2.4501   0.7298   0.0288   0.0603   0.0222   0.0949   0.0333   0.0781   2.4941   1.0674   2.4061   0.9955 0.8802962E-01 1.459618 
1 1 1    7    5   79 o   3.6243   0.6462   0.1577   0.0541   0.0492   0.0848   0.2320   0.0702   2.5937   1.0500   4.6550   0.7537 -2.061280 1.292497 
1 1 1    7    5   80 o   4.1016   0.6338   0.1919   0.0506   0.1723   0.0734   0.2097   0.0698   3.8658   0.9544   4.3374   0.8343 -0.4715116 1.267625 
1 1 1    7    5   81 o   2.0093   0.6316  -0.0167   0.0522  -0.0579   0.0795   0.0145   0.0692   1.8592   0.8683   2.1593   0.9175 -0.3001631 1.263278 
1 1 1    7    6    0 o  245.685   2.2130  603.976   15.373  603.976   15.373  603.976   15.373  245.685   3.1297  245.685   3.1297 0.000000 0.000000 
1 1 1    7    6    1 o  211.052   1.8177  443.764   7.6240  430.880   10.160  460.368   11.534  207.561   2.4475  214.543   2.6880 -6.981812 3.635354 
1 1 1    7    6    2 o  784.890   4.7213  6165.76   74.099  6096.29  103.508  6238.78  106.123  780.362   6.6320  789.418   6.7216 -9.055847 9.442679 
1 1 1    7    6    3 o  403.622   2.6414  1628.42   21.261  1613.37   28.928  1646.09   31.354  401.602   3.6015  405.643   3.8648 -4.041473 5.282733 
1 1 1    7    6    4 o  223.411   1.8343  499.216   8.1866  499.269   11.308  499.157   11.868  223.424   2.5305  223.397   2.6562 0.2699280E-01 3.668669 
1 1 1    7    6    5 o  637.544   3.7670  4069.06   47.986  4038.00   69.264  4097.73   66.542  635.192   5.4522  639.896   5.1995 -4.704224 7.533984 
1 1 1    7    6    6 o  347.048   2.7438  1204.13   18.947  1197.04   25.494  1212.88   28.317  345.916   3.6850  348.181   4.0664 -2.265717 5.487676 
1 1 1    7    6    7 o  235.604   1.9891  553.856   9.2367  563.167   14.393  547.336   12.044  237.279   3.0330  233.930   2.5742 3.349915 3.978151 
1 1 1    7    6    8 o  727.820   4.3890  5302.89   63.884  5336.24   90.937  5270.39   89.766  730.077   6.2279  725.564   6.1860 4.513062 8.777972 
1 1 1    7    6    9 o  323.910   2.2017  1049.54   14.236  1050.51   19.541  1048.45   20.780  324.072   3.0149  323.749   3.2093 0.3231506 4.403346 
1 1 1    7    6   10 o  250.101   1.5903  625.567   7.9546  619.559   11.209  631.662   11.290  248.891   2.2518  251.310   2.2463 -2.419327 3.180636 
1 1 1    7    6   11 o   80.635   1.6306   64.879   2.6266   68.757   3.8215   61.407   3.6161   82.913   2.3045   78.357   2.3074 4.556564 3.261166 
1 1 1    7    6   12 o  394.855   2.4242  1559.92   19.125  1566.39   26.484  1552.87   27.647  395.714   3.3463  393.996   3.5086 1.718109 4.848490 
1 1 1    7    6   13 o  239.384   1.9518  573.179   9.0890  573.125   14.670  573.212   11.579  239.370   3.0642  239.399   2.4184 -0.2972412E-01 3.903614 
1 1 1    7    6   14 o  349.263   2.0292  1219.26   14.076  1227.20   21.226  1213.03   18.806  350.273   3.0299  348.252   2.7001 2.020599 4.058383 
1 1 1    7    6   15 o  355.784   2.0955  1265.53   14.878  1274.37   21.807  1257.83   20.350  356.943   3.0547  354.624   2.8693 2.318909 4.190922 
1 1 1    7    6   16 f  290.888   1.8523  845.272   10.685  853.963   16.238  838.634   14.191  292.202   2.7785  289.573   2.4503 2.629120 3.704554 
1 1 1    7    6   17 o  113.422   1.3792  128.800   3.1137  127.114   4.6186  130.204   4.2158  112.740   2.0483  114.103   1.8474 -1.363113 2.758345 
1 1 1    7    6   18 o  188.449   1.2957  355.131   4.8831  352.886   6.8659  357.428   6.9463  187.847   1.8275  189.052   1.8371 -1.205032 2.591314 
1 1 1    7    6   19 o  228.304   1.7110  518.057   7.4791  532.318   12.627  510.351   9.2827  230.706   2.7366  225.901   2.0546 4.804291 3.422047 
1 1 1    7    6   20 o   85.990   1.5336   73.925   2.6369   76.329   3.7633   71.606   3.6958   87.363   2.1538   84.617   2.1838 2.745934 3.067261 
1 1 1    7    6   21 o  533.225   2.7681  2843.97   29.520  2838.45   41.649  2849.54   41.846  532.705   3.9092  533.745   3.9201 -1.039917 5.536169 
1 1 1    7    6   22 o  484.613   2.5314  2348.99   24.534  2354.28   34.777  2343.74   34.617  485.157   3.5841  484.070   3.5756 1.087219 5.062712 
1 1 1    7    6   23 o  547.675   2.9083  3000.47   31.821  3001.75   43.983  2999.07   46.095  547.801   4.0145  547.549   4.2092 0.2520752 5.816656 
1 1 1    7    6   24 o  630.869   3.4159  3981.78   42.886  3982.62   63.912  3981.10   57.841  630.915   5.0650  630.824   4.5845 0.9082031E-01 6.831732 
1 1 1    7    6   25 o  427.131   2.3080  1824.20   19.680  1835.55   28.754  1814.20   26.994  428.377   3.3562  425.885   3.1691 2.492371 4.616003 
1 1 1    7    6   26 o   66.263   1.4996   44.024   1.9820   46.037   2.7474   41.839   2.8621   67.847   2.0247   64.679   2.2125 3.167763 2.999105 
1 1 1    7    6   27 o  614.073   3.2366  3772.27   39.689  3785.25   57.803  3760.70   54.592  615.063   4.6990  613.084   4.4523 1.979614 6.473260 
1 1 1    7    6   28 o  238.090   1.4010  566.780   6.6694  561.018   9.3020  572.876   9.5676  236.846   1.9637  239.335   1.9988 -2.489334 2.802029 
1 1 1    7    6   29 o  414.717   2.2907  1722.15   18.954  1693.94   27.657  1747.12   26.027  411.507   3.3605  417.926   3.1139 -6.419098 4.581387 
1 1 1    7    6   30 o  165.080   1.7014  273.457   5.5901  283.157   7.6232  262.173   8.2220  168.259   2.2653  161.900   2.5392 6.358246 3.402837 
1 1 1    7    6   31 o  162.518   1.4910  264.820   4.8103  269.870   6.4565  258.521   7.2117  164.265   1.9653  160.771   2.2429 3.494461 2.982059 
1 1 1    7    6   32 o  143.342   1.3406  205.677   3.8338  208.154   5.2590  202.866   5.6009  144.265   1.8227  142.419   1.9663 1.845871 2.681165 
1 1 1    7    6   33 o  281.614   1.8626  793.628   10.386  795.367   13.761  791.326   15.833  281.980   2.4400  281.248   2.8147 0.7314148 3.725102 
1 1 1    7    6   34 o  418.820   2.4260  1754.28   20.307  1727.87   28.116  1783.08   29.362  415.531   3.3832  422.109   3.4780 -6.578033 4.852036 
1 1 1    7    6   35 o  213.860   1.5341  457.461   6.5271  458.240   9.7459  456.828   8.7894  214.021   2.2769  213.699   2.0565 0.3219910 3.068107 
1 1 1    7    6   36 o  101.075   1.2767  103.187   2.5336  108.006   3.3276   96.542   3.9080  103.913   1.6011   98.237   1.9891 5.676102 2.553438 
1 1 1    7    6   37 o   77.929   1.3994   61.341   2.0949   62.950   2.6388   58.598   3.4452   79.329   1.6632   76.529   2.2509 2.800247 2.798744 
1 1 1    7    6   38 o   44.818   1.8638   20.163   1.6271   20.369   2.0830   19.842   2.6059   45.117   2.3084   44.520   2.9267 0.5970764 3.727517 
1 1 1    7    6   39 o   84.464   1.1289   70.992   1.8832   69.080   2.4607   73.695   2.9259   83.101   1.4806   85.827   1.7045 -2.725922 2.257753 
1 1 1    7    6   40 o  168.085   1.1507  282.464   3.8623  279.303   5.3044  286.031   5.6348  167.087   1.5873  169.083   1.6663 -1.996796 2.301325 
1 1 1    7    6   41 o   36.009   1.7075   13.043   1.2239   13.964   1.6935   12.037   1.7708   37.348   2.2672   34.671   2.5537 2.677021 3.414953 
1 1 1    7    6   42 o   69.344   0.9752   47.626   1.3317   45.505   1.7216   50.787   2.1013   67.443   1.2763   71.245   1.4747 -3.801376 1.950324 
1 1 1    7    6   43 f  163.675   1.0202  267.671   3.3338  261.952   4.5601  274.237   4.8861  161.802   1.4092  165.548   1.4757 -3.745789 2.040484 
1 1 1    7    6   44 o   98.791   0.8198   97.657   1.6153   97.877   2.2057   97.403   2.3723   98.913   1.1150   98.669   1.2021 0.2434769 1.639586 
1 1 1    7    6   45 o   65.957   0.8830   43.556   1.1541   43.727   1.5338   43.333   1.7523   66.109   1.1601   65.806   1.3315 0.3036041 1.765929 
1 1 1    7    6   46 o  134.995   0.9209  182.225   2.4813  180.188   3.3926  184.570   3.6384  134.187   1.2641  135.803   1.3396 -1.616058 1.841885 
1 1 1    7    6   47 o   61.334   0.8334   37.951   1.0091   39.857   1.3446   35.493   1.5270   63.115   1.0652   59.552   1.2821 3.562576 1.666857 
1 1 1    7    6   48 o   61.839   0.8902   38.527   1.0658   39.314   1.3550   37.249   1.7259   62.680   1.0809   60.997   1.4147 1.682850 1.780373 
1 1 1    7    6   49 o   63.959   0.8120   40.958   1.0337   41.109   1.3965   40.775   1.5373   64.092   1.0894   63.826   1.2043 0.2659607 1.623962 
1 1 1    7    6   50 o   59.965   0.8032   36.020   0.9625   34.846   1.3722   37.156   1.3504   59.002   1.1628   60.929   1.1082 -1.926846 1.606326 
1 1 1    7    6   51 o   70.065   0.6753   49.033   0.9364   48.475   1.2348   49.788   1.4365   69.601   0.8871   70.530   1.0183 -0.9290619 1.350519 
1 1 1    7    6   52 o   24.612   1.0650   6.0744   0.5239   5.8322   0.7419   6.3152   0.7399   24.122   1.5379   25.103   1.4737 -0.9812660 2.129968 
1 1 1    7    6   53 o  140.137   0.8599  196.700   2.4099  198.556   3.4279  194.886   3.3885  140.790   1.2174  139.484   1.2147 1.306625 1.719727 
1 1 1    7    6   54 o   50.124   0.6220   25.150   0.6235   25.077   0.8825   25.222   0.8810   50.051   0.8816   50.196   0.8776 -0.1449585 1.243965 
1 1 1    7    6   55 o   15.135   1.3712   2.3097   0.4138   2.3853   0.5695   2.2251   0.6023   15.402   1.8488   14.867   2.0255 0.5344219 2.742399 
1 1 1    7    6   56 o   33.677   0.6463   11.358   0.4353   11.463   0.6206   11.256   0.6107   33.831   0.9173   33.524   0.9108 0.3065262 1.292665 
1 1 1    7    6   57 o   57.340   0.5387   32.868   0.6143   33.436   0.9227   32.415   0.8232   57.781   0.7984   56.899   0.7234 0.8816490 1.077434 
1 1 1    7    6   58 o   64.329   0.5076   41.443   0.6530   40.908   0.9217   41.983   0.9252   63.911   0.7211   64.746   0.7145 -0.8351707 1.015104 
1 1 1    7    6   59 o   15.774   1.1323   2.4774   0.3405   2.6152   0.5835   2.4063   0.4193   16.083   1.8140   15.464   1.3557 0.6183023 2.264602 
1 1 1    7    6   60 f   10.348   1.2760   1.1015   0.2584   1.0193   0.3589   1.1899   0.3722   9.8594   1.8874   10.836   1.7177 -0.9763279 2.552013 
1 1 1    7    6   61 o   8.0997   1.4335   0.6976   0.2320   0.7354   0.3241   0.6578   0.3323   8.3239   1.9741   7.8756   2.0791 0.4483056 2.867004 
1 1 1    7    6   62 o   7.3493   1.3697   0.5852   0.2128   0.7770   0.2877   0.3537   0.3161   8.5764   1.7381   6.1223   2.1175 2.454038 2.739436 
1 1 1    7    6   63 o   17.801   0.5312   3.1863   0.1889   3.1192   0.2715   3.2494   0.2631   17.617   0.7705   17.985   0.7315 -0.3683033 1.062435 
1 1 1    7    6   64 f   19.886   0.3964   3.9555   0.1568   4.0834   0.2357   3.8540   0.2100   20.170   0.5843   19.601   0.5357 0.5691071 0.7927243 
1 1 1    7    6   65 o   53.127   0.3720   28.194   0.3898   29.149   0.6081   27.528   0.5079   53.872   0.5644   52.383   0.4848 1.488857 0.7440183 
1 1 1    7    6   66 o   15.593   0.4236   2.4444   0.1319   2.4763   0.1922   2.4160   0.1814   15.687   0.6127   15.499   0.5851 0.1877756 0.8471488 
1 1 1    7    6   67 o   10.068   0.6474   1.0338   0.1300   0.9796   0.1879   1.0835   0.1799   9.8060   0.9580   10.330   0.8710 -0.5236683 1.294786 
1 1 1    7    6   68 o   10.449   0.5635   1.1065   0.1175   1.0353   0.1603   1.1893   0.1728   10.087   0.7944   10.810   0.7993 -0.7229700 1.126948 
1 1 1    7    6   69 o   15.484   0.4512   2.4390   0.1389   2.5093   0.1880   2.3546   0.2060   15.743   0.5971   15.224   0.6766 0.5194559 0.9023398 
1 1 1    7    6   70 o   8.8624   0.7573   0.8560   0.1283   1.0603   0.1747   0.6168   0.1891   10.130   0.8625   7.5950   1.2450 2.534823 1.514565 
1 1 1    7    6   71 o   4.9603   1.0199   0.2863   0.1087   0.2304   0.1665   0.3279   0.1435   4.5543   1.5383   5.3663   1.3397 -0.8119297 2.039895 
1 1 1    7    6   72 o   8.5944   0.4511   0.7262   0.0753   0.8975   0.1262   0.6316   0.0938   9.3336   0.6762   7.8552   0.5972 1.478452 0.9021833 
1 1 1    7    6   73 f   7.6856   0.5165   0.6511   0.0695   0.6960   0.0826   0.5419   0.1286   8.2548   0.5002   7.1163   0.9039 1.138472 1.033056 
1 1 1    7    6   74 o   6.6407   0.7209   0.4690   0.0927   0.5998   0.1571   0.3992   0.1148   7.2713   1.0800   6.0102   0.9552 1.261163 1.441811 
1 1 1    7    6   75 o   3.2620   0.9099   0.1058   0.0884   0.0477   0.1518   0.1356   0.1088   3.0805   1.3348   3.4434   1.2370 -0.3629491 1.819839 
1 1 1    7    6   76 o   3.3160   0.8820   0.1149   0.0763   0.1389   0.1311   0.1026   0.0938   3.5252   1.3417   3.1069   1.1453 0.4183075 1.764025 
1 1 1    7    6   77 o   7.2871   0.4661   0.5653   0.0667   0.5241   0.1019   0.5962   0.0883   7.0122   0.7267   7.5620   0.5838 -0.5498033 0.9321989 
1 1 1    7    6   78 o   3.4429   0.7523   0.1421   0.0582   0.0989   0.0971   0.1664   0.0728   3.0888   1.1600   3.7969   0.9583 -0.7080405 1.504622 
1 1 1    7    6   79 f   7.1141   0.3477   0.5289   0.0487   0.4580   0.0721   0.5883   0.0660   6.6471   0.5422   7.5811   0.4354 -0.9340334 0.6953835 
1 1 1    7    6   80 o   2.7913   0.7229   0.0787   0.0533   0.0629   0.0766   0.0935   0.0741   2.6449   1.0202   2.9377   1.0244 -0.2928028 1.445726 
1 1 1    7    6   81 o   3.2054   0.6898   0.1144   0.0483   0.1445   0.0734   0.0916   0.0640   3.5275   0.9966   2.8833   0.9540 0.6442473 1.379573 
1 1 1    7    7    0 o   46.305   8.0684   25.004   9.1396   25.004   9.1396   25.004   9.1396   46.305   11.410   46.305   11.410 0.000000 0.000000 
1 1 1    7    7    1 o  447.913   3.2384  2007.54   29.010  2016.20   40.954  1998.81   41.100  448.884   4.5617  446.942   4.5979 1.942169 6.476892 
1 1 1    7    7    2 o  306.700   2.6902  935.708   15.918  921.215   19.951  961.094   26.404  303.467   3.2871  309.932   4.2596 -6.465332 5.380464 
1 1 1    7    7    3 o  279.152   2.0659  779.534   11.531  783.036   16.144  775.888   16.476  279.793   2.8851  278.512   2.9578 1.281891 4.131863 
1 1 1    7    7    4 o  137.526   1.7947  189.033   4.9111  187.840   6.6092  190.503   7.3387  137.043   2.4113  138.008   2.6588 -0.9655304 3.589388 
1 1 1    7    7    5 o  115.333   1.7515  132.477   4.0065  128.879   5.3010  137.270   6.1186  113.516   2.3349  117.151   2.6114 -3.634651 3.503049 
1 1 1    7    7    6 o  103.075   1.6171  106.467   3.3260  114.053   4.6830   98.746   4.7246  106.788   2.1927   99.363   2.3774 7.425514 3.234181 
1 1 1    7    7    7 o   69.314   2.1837   48.500   2.9959   52.129   4.0577   44.152   4.4420   72.192   2.8103   66.436   3.3431 5.755829 4.367403 
1 1 1    7    7    8 o  595.199   3.0926  3544.36   36.812  3525.96   51.710  3563.26   52.417  593.634   4.3554  596.763   4.3917 -3.129211 6.185220 
1 1 1    7    7    9 o  399.232   2.1575  1594.04   17.225  1609.52   24.590  1579.12   24.135  401.135   3.0651  397.329   3.0371 3.805695 4.314951 
1 1 1    7    7   10 o  566.859   2.9529  3214.19   33.471  3248.63   47.887  3181.28   46.802  569.826   4.2019  563.892   4.1499 5.934021 5.905772 
1 1 1    7    7   11 o  166.303   1.8076  277.500   5.8181  273.069   9.4744  280.184   7.3718  165.229   2.8671  167.376   2.2022 -2.146347 3.615191 
1 1 1    7    7   12 o  619.581   3.2076  3839.99   39.739  3801.56   55.526  3880.34   56.897  616.406   4.5040  622.756   4.5682 -6.349365 6.415179 
1 1 1    7    7   13 o  499.474   2.7665  2495.62   27.497  2496.11   40.998  2495.22   37.070  499.509   4.1039  499.439   3.7112 0.7083130E-01 5.533032 
1 1 1    7    7   14 o  361.726   1.9744  1307.52   14.272  1282.01   19.712  1335.63   20.692  358.021   2.7529  365.431   2.8311 -7.409027 3.948870 
1 1 1    7    7   15 o  588.155   3.0476  3460.05   35.844  3432.31   50.187  3488.93   51.210  585.751   4.2840  590.560   4.3357 -4.808594 6.095167 
1 1 1    7    7   16 o  254.458   1.6530  647.784   8.3100  649.041   10.938  646.068   12.781  254.752   2.1467  254.164   2.5143 0.5883484 3.306036 
1 1 1    7    7   17 o  485.152   2.6881  2356.02   25.969  2373.03   35.191  2335.67   38.481  487.083   3.6124  483.221   3.9817 3.861847 5.376189 
1 1 1    7    7   18 o  136.798   1.3686  187.172   3.7288  187.396   5.0489  186.903   5.5306  136.889   1.8442  136.708   2.0228 0.1810455 2.737262 
1 1 1    7    7   19 o  184.427   1.7667  341.103   6.4714  331.723   9.6676  348.719   8.7109  182.122   2.6542  186.732   2.3325 -4.609680 3.533399 
1 1 1    7    7   20 o  462.432   2.4299  2138.74   22.471  2131.03   31.566  2146.67   31.997  461.587   3.4193  463.277   3.4533 -1.690308 4.859746 
1 1 1    7    7   21 f  488.922   2.5551  2390.87   24.983  2380.90   35.105  2401.09   35.563  487.891   3.5976  489.954   3.6292 -2.063873 5.110213 
1 1 1    7    7   22 o  431.151   3.6056  1857.70   30.806  1844.43   40.821  1875.27   46.952  429.378   4.7535  432.925   5.4226 -3.547638 7.211164 
1 1 1    7    7   23 o  261.507   1.5541  684.244   8.1225  693.597   11.321  674.321   11.661  263.350   2.1494  259.663   2.2453 3.686371 3.108296 
1 1 1    7    7   24 o  505.499   2.7660  2557.24   27.860  2543.86   41.160  2568.55   37.849  504.270   4.0812  506.727   3.7346 -2.457153 5.532056 
1 1 1    7    7   25 o  464.547   2.4938  2157.96   23.134  2172.14   33.719  2145.36   31.798  465.984   3.6181  463.111   3.4331 2.873444 4.987649 
1 1 1    7    7   26 o  548.038   2.8334  3004.51   31.055  3025.78   44.193  2983.77   43.647  549.953   4.0179  546.123   3.9961 3.829407 5.666796 
1 1 1    7    7   27 o  326.151   2.0876  1061.84   13.486  1048.85   17.822  1079.26   20.630  323.826   2.7517  328.476   3.1402 -4.649597 4.175278 
1 1 1    7    7   28 o  455.864   2.7072  2079.57   24.670  2058.65   35.335  2099.47   34.460  453.623   3.8947  458.106   3.7611 -4.482666 5.414313 
1 1 1    7    7   29 o   89.228   1.7344   81.001   2.8718   75.901   5.0416   83.451   3.4940   87.109   2.8939   91.346   1.9125 -4.236801 3.468741 
1 1 1    7    7   30 o   70.565   2.2133   49.946   2.5334   50.042   2.8472   49.582   5.5509   70.735   2.0126   70.395   3.9427 0.3402023 4.426638 
1 1 1    7    7   31 o  323.036   1.8433  1044.60   11.871  1053.79   16.194  1033.92   17.453  324.577   2.4946  321.495   2.7143 3.081329 3.686538 
1 1 1    7    7   32 o  295.707   1.8136  872.741   10.592  862.465   13.886  887.042   16.381  293.637   2.3645  297.776   2.7505 -4.139679 3.627177 
1 1 1    7    7   33 o  236.947   1.4189  561.948   6.6386  563.955   8.7298  559.196   10.223  237.454   1.8382  236.441   2.1618 1.012817 2.837704 
1 1 1    7    7   34 o  141.826   1.3363  200.340   3.7689  208.934   5.6878  193.613   5.0321  144.525   1.9678  139.128   1.8084 5.396606 2.672569 
1 1 1    7    7   35 o  140.900   1.2360  197.956   3.4049  195.650   4.3641  201.542   5.4434  139.859   1.5602  141.941   1.9175 -2.082108 2.472019 
1 1 1    7    7   36 o  275.771   1.5910  760.914   8.7750  766.471   12.396  755.331   12.424  276.781   2.2393  274.761   2.2608 2.019958 3.182098 
1 1 1    7    7   37 o   58.784   1.4690   34.433   1.6934   33.874   2.1811   35.280   2.6869   58.189   1.8741   59.379   2.2625 -1.189674 2.937932 
1 1 1    7    7   38 f  150.282   1.1973  224.442   3.4783  220.243   4.3691  231.710   5.7478  148.382   1.4722  152.181   1.8885 -3.798477 2.394539 
1 1 1    7    7   39 f  213.096   1.2747  454.209   5.4318  463.403   7.7607  445.380   7.6052  215.210   1.8031  210.983   1.8023 4.226364 2.549390 
1 1 1    7    7   40 o  202.033   1.4848  409.543   5.6611  411.616   6.9484  405.452   9.7632  202.824   1.7129  201.241   2.4257 1.583054 2.969555 
1 1 1    7    7   41 o   73.866   0.9691   54.579   1.4244   54.514   1.9198   54.659   2.1246   73.818   1.3004   73.913   1.4372 -0.9478760E-01 1.938190 
1 1 1    7    7   42 o   23.836   2.2869   5.6874   1.0756   5.6337   1.4074   5.7629   1.6678   23.706   2.9684   23.965   3.4797 -0.2591324 4.573799 
1 1 1    7    7   43 f  157.099   1.0487  246.805   3.2902  244.058   4.5200  249.902   4.7986  156.172   1.4471  158.026   1.5183 -1.853302 2.097466 
1 1 1    7    7   44 o  173.270   1.1022  300.532   3.8187  303.351   5.3644  297.636   5.4373  174.096   1.5406  172.445   1.5765 1.651199 2.204311 
1 1 1    7    7   45 o   91.227   0.8308   83.054   1.5042   81.571   1.9989   84.990   2.2841   90.294   1.1069   92.161   1.2392 -1.866882 1.661568 
1 1 1    7    7   46 o   79.663   0.7909   63.406   1.2503   62.773   1.6633   64.228   1.8957   79.210   1.0499   80.117   1.1831 -0.9072189 1.581796 
1 1 1    7    7   47 o   41.575   1.0471   17.516   0.8572   18.794   1.1436   15.877   1.2950   43.332   1.3196   39.819   1.6260 3.512756 2.094142 
1 1 1    7    7   48 o   96.692   0.7962   93.309   1.5297   91.415   2.0406   95.738   2.3112   95.578   1.0675   97.805   1.1815 -2.226372 1.592352 
1 1 1    7    7   49 o   51.962   0.8083   27.136   0.8319   27.891   1.1110   26.172   1.2550   52.792   1.0522   51.132   1.2272 1.660061 1.616580 
1 1 1    7    7   50 o   57.179   0.7716   32.886   0.8628   33.525   1.1153   31.934   1.3617   57.880   0.9635   56.478   1.2055 1.401897 1.543245 
1 1 1    7    7   51 o  113.250   0.7534  128.458   1.7002  129.206   2.3105  127.574   2.5107  113.615   1.0168  112.884   1.1121 0.7302551 1.506867 
1 1 1    7    7   52 o   59.743   0.6761   35.788   0.8010   36.211   1.0692   35.246   1.2092   60.150   0.8888   59.335   1.0190 0.8153305 1.352110 
1 1 1    7    7   53 o   94.379   0.6794   89.124   1.2812   88.089   1.7698   90.264   1.8570   93.805   0.9434   94.952   0.9779 -1.147568 1.358743 
1 1 1    7    7   54 o   24.813   0.9217   6.1661   0.4570   6.3283   0.6622   6.0185   0.6316   25.124   1.3178   24.502   1.2889 0.6214314 1.843332 
1 1 1    7    7   55 o   76.571   0.5791   58.683   0.8866   59.449   1.2684   57.952   1.2398   77.058   0.8230   76.083   0.8148 0.9753265 1.158109 
1 1 1    7    7   56 o   14.491   1.4071   2.1604   0.3984   1.8565   0.6045   2.3939   0.5298   13.556   2.2295   15.425   1.7174 -1.869453 2.814295 
1 1 1    7    7   57 o   15.406   1.1052   2.3918   0.3397   2.5818   0.4812   2.2028   0.4798   16.020   1.5017   14.791   1.6219 1.229811 2.210325 
1 1 1    7    7   58 o   21.394   0.7247   4.5885   0.3099   4.8370   0.4440   4.3525   0.4326   21.959   1.0109   20.828   1.0386 1.130760 1.449352 
1 1 1    7    7   59 o   34.208   0.5951   11.763   0.4046   12.011   0.5459   11.460   0.6026   34.616   0.7885   33.801   0.8915 0.8144951 1.190150 
1 1 1    7    7   60 o   19.136   0.6323   3.6821   0.2415   3.5774   0.3504   3.7769   0.3333   18.874   0.9281   19.399   0.8591 -0.5251274 1.264686 
1 1 1    7    7   61 o   34.754   0.3836   12.042   0.2659   11.317   0.3605   12.909   0.3940   33.611   0.5362   35.896   0.5488 -2.285408 0.7672519 
1 1 1    7    7   62 o   20.962   0.4700   4.4109   0.1969   4.4790   0.2756   4.3398   0.2816   21.129   0.6521   20.796   0.6770 0.3335190 0.9399961 
1 1 1    7    7   63 f   14.733   0.5760   2.1716   0.1690   2.3175   0.2534   2.0547   0.2269   15.174   0.8348   14.292   0.7937 0.8819904 1.151916 
1 1 1    7    7   64 o   20.842   0.3512   4.3725   0.1444   4.2604   0.2219   4.4547   0.1901   20.604   0.5386   21.080   0.4510 -0.4757252 0.7024606 
1 1 1    7    7   65 o   16.033   0.4032   2.6081   0.1279   2.3543   0.1892   2.8218   0.1736   15.301   0.6182   16.765   0.5178 -1.464293 0.8064578 
1 1 1    7    7   66 o   20.497   0.2407   4.1897   0.0930   4.2716   0.1620   4.1495   0.1135   20.639   0.3924   20.356   0.2788 0.2830372 0.4813796 
1 1 1    7    7   67 o   15.927   0.2693   2.5944   0.0813   2.3842   0.1361   2.7109   0.1013   15.407   0.4417   16.447   0.3081 -1.040421 0.5385349 
1 1 1    7    7   68 o   13.644   0.4565   1.9957   0.1078   2.1260   0.1269   1.6573   0.2045   14.538   0.4363   12.749   0.8019 1.789546 0.9129142 
1 1 1    7    7   69 f   18.706   0.3199   3.6824   0.0987   3.8142   0.1127   3.2489   0.2045   19.499   0.2891   17.914   0.5707 1.585178 0.6397123 
1 1 1    7    7   70 o   9.9649   0.6650   1.0619   0.1231   1.1156   0.1514   0.9569   0.2118   10.430   0.7256   9.4999   1.1145 0.9301376 1.329918 
1 1 1    7    7   71 o   4.6576   1.0308   0.2464   0.1056   0.2354   0.1387   0.2615   0.1630   4.5489   1.3933   4.7663   1.5195 -0.2173944 2.061628 
1 1 1    7    7   72 o   21.410   0.2869   4.7109   0.1170   4.3867   0.1944   4.8949   0.1465   20.783   0.4678   22.038   0.3323 -1.254976 0.5738314 
1 1 1    7    7   73 o   8.6222   0.6911   0.8542   0.1111   0.5801   0.1676   1.0689   0.1484   7.1630   1.1700   10.081   0.7359 -2.918476 1.382132 
1 1 1    7    7   74 o   3.1315   0.9426   0.0573   0.0979   0.1110   0.1707   0.0310   0.1195   3.4992   1.4615   2.7637   1.1908 0.7355316 1.885167 
1 1 1    7    7   75 o   2.5408   0.8029  -0.0077   0.0828  -0.0604   0.1388   0.0215   0.1032   2.5128   1.1635   2.5688   1.1068 -0.5593395E-01 1.605818 
1 1 1    7    7   76 o   2.8900   0.8287   0.0645   0.0719   0.0873   0.1216   0.0523   0.0892   3.1252   1.2607   2.6548   1.0760 0.4703686 1.657466 
1 1 1    7    7   77 o   3.4017   0.8035   0.1349   0.0634   0.1191   0.1062   0.1437   0.0791   3.2962   1.2184   3.5073   1.0478 -0.2110868 1.606980 
1 1 1    7    7   78 o   5.4709   0.5584   0.3668   0.0508   0.2249   0.0870   0.4402   0.0626   4.3997   1.0092   6.5422   0.4783 -2.142514 1.116825 
1 1 1    7    7   79 o   4.3562   0.6208   0.2246   0.0515   0.1555   0.0811   0.2713   0.0667   3.6385   1.0536   5.0738   0.6570 -1.435314 1.241603 
1 1 1    7    7   80 o   3.0147   0.6582   0.1072   0.0453   0.0551   0.0808   0.1310   0.0547   2.6098   1.0371   3.4195   0.8107 -0.8096757 1.316365 
1 1 1    7    7   81 o   2.5397   0.6871   0.0582   0.0486   0.0499   0.0740   0.0644   0.0644   2.5067   0.9938   2.5728   0.9491 -0.6616855E-01 1.374187 
1 1 1    7    8    0 o  210.670   1.6879  444.026   10.054  444.026   10.054  444.026   10.054  210.670   2.3870  210.670   2.3870 0.000000 0.000000 
1 1 1    7    8    1 o  236.899   1.7760  560.958   8.3322  563.849   12.721  558.786   11.026  237.430   2.6790  236.368   2.3325 1.062363 3.552095 
1 1 1    7    8    2 o  196.967   2.8600  391.157   9.5982  393.939   11.017  382.393   19.553  198.456   2.7756  195.477   5.0014 2.979080 5.719974 
1 1 1    7    8    3 o  419.703   2.3752  1762.06   19.938  1755.80   28.123  1768.38   28.270  418.954   3.3564  420.452   3.3619 -1.498444 4.750496 
1 1 1    7    8    4 o  336.186   1.9813  1130.06   13.317  1144.88   19.138  1116.14   18.542  338.322   2.8283  334.050   2.7753 4.271393 3.962587 
1 1 1    7    8    5 o  345.275   2.1427  1193.98   14.740  1174.12   21.715  1210.95   20.073  342.606   3.1692  347.945   2.8845 -5.339264 4.285330 
1 1 1    7    8    6 o  322.557   2.1488  1039.18   13.750  1052.52   20.875  1028.96   18.275  324.377   3.2177  320.737   2.8489 3.639648 4.297629 
1 1 1    7    8    7 f  759.734   3.9032  5775.70   59.297  5835.95   84.806  5718.07   82.943  763.606   5.5530  755.862   5.4867 7.743286 7.806352 
1 1 1    7    8    8 o  540.878   2.8310  2926.39   30.621  2952.51   43.674  2901.14   42.945  543.251   4.0197  538.506   3.9874 4.744995 5.661952 
1 1 1    7    8    9 o  162.318   1.7763  263.379   5.7390  264.880   8.5542  262.151   7.7392  162.737   2.6282  161.899   2.3901 0.8379974 3.552514 
1 1 1    7    8   10 o  207.636   1.4036  431.129   5.8271  429.405   8.1425  432.938   8.3427  207.211   1.9648  208.061   2.0049 -0.8502197 2.807101 
1 1 1    7    8   11 o  363.420   1.9987  1320.64   14.525  1338.95   20.782  1303.15   20.309  365.883   2.8400  360.958   2.8132 4.925171 3.997446 
1 1 1    7    8   12 o  124.925   1.6995  155.749   4.2312  152.314   5.7210  159.896   6.2865  123.408   2.3179  126.442   2.4859 -3.033264 3.398915 
1 1 1    7    8   13 o  423.130   2.2778  1791.53   19.207  1781.64   28.352  1799.92   26.112  422.046   3.3588  424.214   3.0777 -2.167297 4.555679 
1 1 1    7    8   14 o  193.814   1.3006  375.588   5.0410  371.091   7.0616  380.260   7.1985  192.631   1.8329  194.997   1.8458 -2.365311 2.601268 
1 1 1    7    8   15 o  371.665   2.3036  1380.64   17.074  1394.02   25.176  1369.24   23.233  373.328   3.3718  370.001   3.1396 3.326691 4.607188 
1 1 1    7    8   16 o  573.023   2.8521  3284.33   32.686  3298.56   46.424  3270.34   46.028  574.253   4.0421  571.792   4.0249 2.461609 5.704253 
1 1 1    7    8   17 o  479.182   2.5344  2294.88   24.158  2280.06   32.473  2313.25   36.151  477.456   3.4006  480.908   3.7587 -3.451965 5.068714 
1 1 1    7    8   18 f  593.002   2.9414  3517.48   34.885  3513.72   49.262  3521.26   49.407  592.684   4.1559  593.319   4.1636 -0.6353149 5.882771 
1 1 1    7    8   19 o  714.430   3.5879  5104.70   51.194  5135.56   74.499  5077.09   70.467  716.468   5.1991  712.393   4.9458 4.075073 7.175743 
1 1 1    7    8   20 o  273.782   2.0149  747.537   11.012  783.322   16.194  716.760   15.018  279.858   2.8933  267.705   2.8050 12.15295 4.029792 
1 1 1    7    8   21 o  579.847   2.8752  3363.29   33.344  3363.10   47.146  3363.48   47.164  579.830   4.0655  579.863   4.0668 -0.3253174E-01 5.750462 
1 1 1    7    8   22 o  646.387   3.1842  4179.96   41.164  4183.93   58.270  4176.00   58.160  646.693   4.5052  646.080   4.5010 0.6129150 6.368324 
1 1 1    7    8   23 o  215.176   1.7271  462.947   7.4305  458.041   10.366  468.133   10.657  214.004   2.4218  216.348   2.4630 -2.344131 3.454185 
1 1 1    7    8   24 o  277.770   1.5302  771.378   8.4991  784.485   12.176  758.924   11.869  280.070   2.1738  275.469   2.1543 4.600189 3.060438 
1 1 1    7    8   25 o  416.633   2.3220  1736.21   19.260  1737.56   28.645  1735.10   26.020  416.774   3.4365  416.491   3.1237 0.2833862 4.644038 
1 1 1    7    8   26 o  247.158   1.7610  611.102   8.7026  595.303   12.317  626.854   12.298  243.967   2.5242  250.350   2.4562 -6.382767 3.522021 
1 1 1    7    8   27 f  107.430   1.3277  115.710   2.8362  118.312   3.8355  112.570   4.2129  108.766   1.7632  106.093   1.9855 2.673462 2.655385 
1 1 1    7    8   28 o  179.387   1.4084  321.819   5.0525  327.899   7.1727  315.831   7.1184  181.068   1.9807  177.705   2.0029 3.363419 2.816819 
1 1 1    7    8   29 o  294.343   1.5703  866.539   9.2441  867.345   13.053  865.729   13.094  294.480   2.2163  294.206   2.2252 0.2746277 3.140623 
1 1 1    7    8   30 o  277.496   1.6824  769.834   9.2418  772.962   14.128  767.493   12.219  277.983   2.5411  277.008   2.2055 0.9757690 3.364742 
1 1 1    7    8   31 o  284.863   1.5162  811.159   8.6319  799.540   11.945  823.859   12.488  282.730   2.1124  286.996   2.1757 -4.265839 3.032423 
1 1 1    7    8   32 o  161.874   1.4463  262.433   4.6648  266.232   6.3542  257.992   6.8701  163.149   1.9474  160.600   2.1389 2.548325 2.892580 
1 1 1    7    8   33 o  357.663   1.8150  1279.81   12.983  1277.68   18.264  1281.98   18.458  357.363   2.5553  357.963   2.5782 -0.5997620 3.630006 
1 1 1    7    8   34 o  269.677   1.5498  727.597   8.3585  737.180   11.825  718.025   11.817  271.452   2.1780  267.901   2.2055 3.551422 3.099647 
1 1 1    7    8   35 o  196.363   1.1579  386.162   4.5409  397.101   6.3142  374.444   6.5351  199.249   1.5845  193.477   1.6889 5.771194 2.315778 
1 1 1    7    8   36 o  134.775   1.1645  181.053   3.0782  178.467   3.9675  184.963   4.8791  133.575   1.4851  135.976   1.7941 -2.401169 2.329040 
1 1 1    7    8   37 o  142.423   1.1043  202.880   3.1453  205.077   4.4882  200.759   4.4092  143.180   1.5673  141.666   1.5562 1.514801 2.208669 
1 1 1    7    8   38 o  174.332   1.1365  304.009   3.9605  303.010   5.5052  305.081   5.7018  174.037   1.5816  174.628   1.6326 -0.5912323 2.273056 
1 1 1    7    8   39 o   36.320   1.8719   13.217   1.3384   13.253   1.7463   13.165   2.0837   36.385   2.3997   36.255   2.8736 0.1297836 3.743845 
1 1 1    7    8   40 o  115.039   0.9889  132.279   2.2648  131.157   3.0537  133.650   3.3762  114.501   1.3335  115.578   1.4606 -1.078003 1.977744 
1 1 1    7    8   41 o  154.950   1.0669  240.012   3.2992  236.829   4.5078  243.684   4.8417  153.848   1.4650  156.053   1.5513 -2.205276 2.133732 
1 1 1    7    8   42 o  204.097   1.2645  416.983   5.1613  420.670   7.2834  413.263   7.3150  205.005   1.7764  203.189   1.8001 1.815521 2.528994 
1 1 1    7    8   43 o  104.798   0.9902  110.001   2.0731  112.606   2.8867  107.226   2.9790  106.083   1.3606  103.514   1.4390 2.569099 1.980338 
1 1 1    7    8   44 o  130.498   0.9652  170.416   2.5167  170.276   3.4848  170.569   3.6385  130.444   1.3358  130.552   1.3935 -0.1080017 1.930329 
1 1 1    7    8   45 o   85.553   0.8484   73.421   1.4470   76.046   1.9915   70.486   2.1060   87.179   1.1422   83.926   1.2547 3.252739 1.696729 
1 1 1    7    8   46 o   57.065   0.8705   32.153   0.9828   29.819   1.2819   35.482   1.5308   54.588   1.1741   59.543   1.2855 -4.954418 1.740974 
1 1 1    7    8   47 o  103.577   0.7989  107.667   1.6399  109.778   2.1894  104.968   2.4753  104.742   1.0451  102.411   1.2085 2.331184 1.597752 
1 1 1    7    8   48 o   77.334   0.9728   59.836   1.5011   60.485   2.2045   59.276   2.0496   77.722   1.4182   76.947   1.3318 0.7753448 1.945542 
1 1 1    7    8   49 o   59.662   0.8491   35.776   1.0055   36.923   1.3541   34.366   1.5011   60.736   1.1147   58.587   1.2811 2.149216 1.698190 
1 1 1    7    8   50 o  129.295   0.8451  167.391   2.1843  167.870   3.0432  166.882   3.1372  129.488   1.1751  129.101   1.2150 0.3870239 1.690296 
1 1 1    7    8   51 o   63.706   0.6472   40.569   0.8170   40.261   1.0823   40.978   1.2457   63.428   0.8532   63.984   0.9734 -0.5555534 1.294394 
1 1 1    7    8   52 o   95.318   0.6584   91.006   1.2529   92.049   1.7273   89.848   1.8202   95.898   0.9006   94.738   0.9606 1.159813 1.316768 
1 1 1    7    8   53 o   91.439   0.6323   83.658   1.1531   83.146   1.5701   84.257   1.6990   91.139   0.8613   91.739   0.9260 -0.5995407 1.264660 
1 1 1    7    8   54 o  100.958   0.6431  101.938   1.2962  100.152   1.7728  103.989   1.8999  100.012   0.8863  101.903   0.9322 -1.890984 1.286290 
1 1 1    7    8   55 f   11.090   1.7330   1.2945   0.3744   1.1952   0.5358   1.3892   0.5235   10.657   2.5451   11.522   2.3530 -0.8646250 3.466097 
1 1 1    7    8   56 o   30.361   0.6103   9.2348   0.3705   8.9722   0.5226   9.5000   0.5252   29.927   0.8732   30.796   0.8528 -0.8689156 1.220524 
1 1 1    7    8   57 f   40.246   0.4833   16.219   0.3890   16.335   0.5516   16.104   0.5488   40.389   0.6829   40.103   0.6842 0.2866058 0.9666672 
1 1 1    7    8   58 o   22.949   0.8302   5.3114   0.3428   5.3388   0.4051   5.2424   0.6433   23.076   0.8778   22.821   1.4094 0.2552013 1.660382 
1 1 1    7    8   59 o   29.687   0.5020   8.7581   0.2887   9.1304   0.4757   8.5410   0.3632   30.175   0.7882   29.200   0.6220 0.9749069 1.004036 
1 1 1    7    8   60 o   42.127   0.4855   17.813   0.4027   17.917   0.5261   17.667   0.6258   42.285   0.6220   41.969   0.7456 0.3154564 0.9709939 
1 1 1    7    8   61 o   23.846   0.4010   5.7880   0.1881   5.0501   0.2810   6.3867   0.2531   22.442   0.6261   25.250   0.5012 -2.807936 0.8019760 
1 1 1    7    8   62 o   21.239   0.6688   4.8561   0.2393   5.1698   0.2779   3.9574   0.4704   22.702   0.6121   19.776   1.1893 2.925245 1.337575 
1 1 1    7    8   63 o   9.7829   0.8125   0.9832   0.1568   0.8359   0.2285   1.1140   0.2154   9.0683   1.2601   10.498   1.0261 -1.429291 1.625035 
1 1 1    7    8   64 o   10.721   0.8564   1.2181   0.1657   1.2892   0.1994   1.0593   0.2979   11.296   0.8827   10.147   1.4678 1.148479 1.712770 
1 1 1    7    8   65 o   18.518   0.5797   3.5822   0.1954   3.7687   0.2359   3.1745   0.3488   19.356   0.6095   17.680   0.9863 1.675922 1.159421 
1 1 1    7    8   66 o   7.2990   1.3174   0.5805   0.1887   0.5497   0.2387   0.6317   0.3081   7.0800   1.7039   7.5180   2.0097 -0.4379773 2.634792 
1 1 1    7    8   67 o   6.8872   1.1797   0.5329   0.1614   0.6014   0.2193   0.4521   0.2383   7.4133   1.5315   6.3611   1.7948 1.052196 2.359443 
1 1 1    7    8   68 o   6.3497   1.1458   0.4628   0.1473   0.5330   0.1961   0.3721   0.2230   6.9453   1.4582   5.7541   1.7678 1.191178 2.291575 
1 1 1    7    8   69 o   10.036   0.6234   1.0433   0.1221   1.0543   0.1571   1.0266   0.1941   10.139   0.7747   9.9329   0.9769 0.2066078 1.246770 
1 1 1    7    8   70 o   10.326   0.5873   1.1076   0.1146   1.1134   0.1410   1.0965   0.1964   10.427   0.6764   10.225   0.9603 0.2012806 1.174585 
1 1 1    7    8   71 o   6.0418   0.8997   0.4103   0.1044   0.3855   0.1373   0.4442   0.1606   5.8535   1.2139   6.2302   1.3283 -0.3766627 1.799470 
1 1 1    7    8   72 f   9.7079   0.4672   0.9894   0.0885   1.0538   0.1158   0.8989   0.1372   10.135   0.5715   9.2812   0.7393 0.8534269 0.9344751 
1 1 1    7    8   73 o   5.9178   0.7476   0.4028   0.0847   0.5117   0.1197   0.2938   0.1198   6.8802   0.8701   4.9555   1.2158 1.924700 1.495106 
1 1 1    7    8   74 o   4.2531   0.9596   0.2236   0.0890   0.2518   0.1518   0.2088   0.1098   4.3854   1.4687   4.1207   1.2355 0.2647448 1.919258 
1 1 1    7    8   75 o   3.0184   0.8451   0.0306   0.0800   0.1901   0.1336  -0.0587   0.1000   3.9181   1.3746   2.1187   0.9834 1.799383 1.690167 
1 1 1    7    8   76 o   2.4503   0.7582   0.0062   0.0695   0.0200   0.1088  -0.0033   0.0904   2.6107   1.1307   2.2898   1.0103 0.3208060 1.516334 
1 1 1    7    8   77 o   5.8248   0.4858   0.3526   0.0554   0.3925   0.0895   0.3277   0.0706   6.0622   0.7382   5.5874   0.6318 0.4748039 0.9716661 
1 1 1    7    8   78 f   2.5635   0.7300   0.0495   0.0559   0.0451   0.0935   0.0520   0.0697   2.6392   1.0907   2.4877   0.9707 0.1514852 1.460079 
1 1 1    7    8   79 o   5.5924   0.4397   0.3325   0.0441   0.3163   0.0818   0.3391   0.0523   5.4354   0.7526   5.7493   0.4547 -0.3139296 0.8793184 
1 1 1    7    8   80 o   3.7923   0.5988   0.1729   0.0433   0.1174   0.0753   0.2004   0.0530   3.2069   1.0336   4.3777   0.6049 -1.170728 1.197600 
1 1 1    7    9    0 o  218.923   1.3952  479.417   8.6378  479.417   8.6378  479.417   8.6378  218.923   1.9731  218.923   1.9731 0.000000 0.000000 
1 1 1    7    9    1 f  192.933   1.3680  370.677   5.2583  389.555   7.8590  355.376   7.0753  197.361   1.9910  188.505   1.8767 8.855820 2.736072 
1 1 1    7    9    2 o  677.973   3.5035  4599.34   47.504  4578.87   66.844  4620.23   67.523  676.450   4.9408  679.496   4.9686 -3.045959 7.007071 
1 1 1    7    9    3 o  262.983   1.5931  691.597   8.3786  698.194   11.952  685.223   11.748  264.216   2.2619  261.750   2.2442 2.465576 3.186294 
1 1 1    7    9    4 o  481.439   2.6773  2318.44   25.777  2299.43   36.165  2338.08   36.752  479.433   3.7716  483.445   3.8010 -4.011322 5.354697 
1 1 1    7    9    5 o  237.330   1.5875  563.240   7.5346  554.277   10.583  572.450   10.729  235.416   2.2478  239.244   2.2423 -3.828262 3.174984 
1 1 1    7    9    6 o  209.969   1.5095  439.615   6.3281  419.310   8.6432  463.075   9.2905  204.759   2.1106  215.179   2.1588 -10.41997 3.019078 
1 1 1    7    9    7 f  124.000   2.2823  152.970   5.5038  150.333   6.9797  157.305   8.9494  122.599   2.8466  125.402   3.5683 -2.803284 4.564620 
1 1 1    7    9    8 o  261.582   1.6763  684.293   8.7697  676.848   12.347  691.874   12.459  260.146   2.3730  263.018   2.3684 -2.871857 3.352669 
1 1 1    7    9    9 o  449.728   2.5206  2022.98   22.670  2033.75   32.278  2012.50   31.846  450.909   3.5793  448.547   3.5499 2.361694 5.041112 
1 1 1    7    9   10 o   89.723   1.8646   80.421   3.3409   82.126   4.8804   78.917   4.5830   90.617   2.6929   88.829   2.5797 1.787506 3.729121 
1 1 1    7    9   11 o  101.334   1.5119  102.588   3.0621   97.756   4.2600  107.754   4.4047   98.867   2.1544  103.800   2.1217 -4.932770 3.023760 
1 1 1    7    9   12 o  301.544   2.0545  908.866   12.294  913.894   18.607  904.970   16.379  302.281   3.0777  300.807   2.7225 1.473846 4.109090 
1 1 1    7    9   13 o  176.712   1.5207  312.340   5.3666  313.104   7.3946  311.490   7.8007  176.941   2.0896  176.483   2.2100 0.4576416 3.041476 
1 1 1    7    9   14 o  200.904   1.7304  403.367   6.9500  414.983   9.9969  392.501   9.6690  203.701   2.4538  198.107   2.4403 5.594620 3.460712 
1 1 1    7    9   15 o  282.936   2.0647  800.481   11.680  794.607   16.290  806.695   16.755  281.869   2.8897  284.004   2.9497 -2.135162 4.129330 
1 1 1    7    9   16 o   80.268   2.2682   64.531   3.3901   64.688   4.1062   64.194   6.0082   80.425   2.5528   80.112   3.7498 0.3124771 4.536316 
1 1 1    7    9   17 f  495.744   2.5481  2458.66   25.257  2431.46   36.016  2484.98   35.429  493.044   3.6525  498.444   3.5539 -5.399933 5.096169 
1 1 1    7    9   18 o  264.083   1.5848  697.701   8.3335  700.064   11.277  694.860   12.369  264.577   2.1312  263.589   2.3462 0.9874878 3.169686 
1 1 1    7    9   19 o  340.812   1.9465  1161.33   13.132  1159.16   17.364  1164.22   20.072  340.444   2.5502  341.180   2.9415 -0.7354736 3.893075 
1 1 1    7    9   20 o  106.412   1.3832  113.235   2.9417  113.035   4.0814  113.452   4.2439  106.314   1.9195  106.510   1.9923 -0.1958847 2.766497 
1 1 1    7    9   21 o  182.726   1.6705  333.864   6.1040  337.198   8.7300  330.676   8.5379  183.618   2.3772  181.834   2.3477 1.784256 3.341087 
1 1 1    7    9   22 o  376.367   1.9483  1416.72   14.665  1423.39   20.857  1410.20   20.623  377.243   2.7644  375.491   2.7462 1.751373 3.896585 
1 1 1    7    9   23 o  255.374   1.8929  653.045   9.6257  643.758   14.240  660.858   13.062  253.698   2.8065  257.050   2.5407 -3.352112 3.785720 
1 1 1    7    9   24 o  152.422   1.4814  232.354   4.5156  232.441   6.3426  232.265   6.4305  152.451   2.0802  152.393   2.1098 0.5799866E-01 2.962869 
1 1 1    7    9   25 o  260.755   1.4739  680.017   7.6863  680.356   10.864  679.677   10.876  260.821   2.0827  260.690   2.0860 0.1301880 2.947700 
1 1 1    7    9   26 o  176.829   1.4778  312.329   5.1904  316.060   7.8339  309.410   6.9296  177.768   2.2034  175.891   1.9699 1.877411 2.955573 
1 1 1    7    9   27 f  795.741   4.0770  6340.46   64.652  6357.00   87.850  6320.92   95.491  796.911   5.5119  794.571   6.0089 2.339539 8.154044 
1 1 1    7    9   28 o  420.648   2.2290  1768.97   18.654  1759.09   25.097  1781.16   27.885  419.345   2.9924  421.952   3.3043 -2.606964 4.457906 
1 1 1    7    9   29 o   89.539   1.3550   80.197   2.4263   79.067   3.4425   81.312   3.4201   88.913   1.9359   90.166   1.8965 -1.253311 2.710089 
1 1 1    7    9   30 o  360.413   1.9228  1299.25   13.857  1289.32   19.384  1309.62   19.817  359.007   2.6997  361.819   2.7386 -2.812683 3.845548 
1 1 1    7    9   31 o   63.655   1.5728   40.487   1.9964   41.090   2.9492   39.977   2.7123   64.091   2.3008   63.219   2.1452 0.8723640 3.145688 
1 1 1    7    9   32 o  325.249   1.7546  1058.46   11.366  1059.72   15.391  1056.95   16.857  325.469   2.3644  325.029   2.5931 0.4393921 3.509181 
1 1 1    7    9   33 o   62.044   1.3003   38.525   1.6115   38.904   2.2304   38.112   2.3311   62.364   1.7882   61.725   1.8883 0.6395874 2.600633 
1 1 1    7    9   34 o   42.944   1.5583   18.182   1.2854   17.527   1.5945   19.398   2.1724   41.858   1.9047   44.030   2.4669 -2.172085 3.116690 
1 1 1    7    9   35 o  189.978   1.1221  360.167   4.2418  352.957   5.6916  369.174   6.3618  187.847   1.5149  192.109   1.6558 -4.262085 2.244249 
1 1 1    7    9   36 o   97.401   0.9867   94.928   1.9214   93.194   2.7370   96.613   2.6980   96.524   1.4178   98.279   1.3726 -1.755409 1.973373 
1 1 1    7    9   37 o   53.396   0.9552   28.452   1.0112   28.023   1.3394   29.021   1.5420   52.930   1.2652   53.862   1.4314 -0.9323311 1.910436 
1 1 1    7    9   38 o   38.635   1.1437   15.550   0.8160   16.725   1.0023   13.243   1.4051   40.890   1.2257   36.379   1.9312 4.511242 2.287333 
1 1 1    7    9   39 o   58.251   1.2933   34.026   1.5002   34.777   2.0419   33.147   2.2114   58.952   1.7318   57.550   1.9213 1.402447 2.586651 
1 1 1    7    9   40 o  127.929   1.0370  163.427   2.6439  160.089   3.5750  167.457   3.9280  126.493   1.4131  129.366   1.5182 -2.872971 2.074085 
1 1 1    7    9   41 o   59.245   1.2326   35.032   1.4480   34.397   1.9179   35.874   2.2083   58.626   1.6357   59.865   1.8444 -1.238491 2.465220 
1 1 1    7    9   42 f   13.810   3.2478   1.7489   1.0432   1.3790   1.3638   2.2705   1.6196   12.496   4.3910   15.125   4.7866 -2.629299 6.495609 
1 1 1    7    9   43 o  158.928   1.0406  252.624   3.3020  250.067   4.5289  255.526   4.8247  158.074   1.4325  159.783   1.5098 -1.709152 2.081221 
1 1 1    7    9   44 o   76.528   0.8544   58.564   1.3020   58.197   1.7580   59.009   1.9375   76.265   1.1526   76.791   1.2615 -0.5257645 1.708787 
1 1 1    7    9   45 o   38.111   1.1992   14.642   0.9043   15.324   1.2113   13.785   1.3593   39.123   1.5481   37.098   1.8320 2.025188 2.398487 
1 1 1    7    9   46 o   19.547   2.0518   3.8112   0.7964   3.6254   1.0546   4.0577   1.2149   19.000   2.7751   20.093   3.0231 -1.092920 4.103690 
1 1 1    7    9   47 o  136.456   0.8853  186.546   2.4076  188.412   3.2794  184.365   3.5458  137.202   1.1951  135.709   1.3064 1.493454 1.770576 
1 1 1    7    9   48 o   92.446   0.7412   85.723   1.3611   87.297   1.8312   83.779   2.0346   93.402   0.9803   91.491   1.1119 1.910660 1.482349 
1 1 1    7    9   49 o   46.465   0.7986   21.671   0.7320   21.979   0.9628   21.248   1.1268   46.862   1.0272   46.068   1.2229 0.7941895 1.597120 
1 1 1    7    9   50 o   94.897   0.6791   90.013   1.2835   88.882   1.7318   91.391   1.9117   94.239   0.9188   95.554   1.0003 -1.314102 1.358262 
1 1 1    7    9   51 o   34.493   0.8574   11.992   0.5764   12.265   0.7411   11.573   0.9170   35.000   1.0586   33.986   1.3491 1.014523 1.714860 
1 1 1    7    9   52 o   8.9783   2.2135   0.6039   0.5006   0.2312   0.6447   1.1696   0.7942   7.1966   2.9030   10.760   3.3424 -3.563332 4.427085 
1 1 1    7    9   53 o   33.966   0.7771   11.715   0.5146   12.344   0.6684   10.797   0.8066   35.111   0.9518   32.821   1.2288 2.289177 1.554292 
1 1 1    7    9   54 o   62.295   0.5967   39.027   0.7212   39.584   0.9185   38.132   1.1647   62.886   0.7303   61.703   0.9438 1.182865 1.193329 
1 1 1    7    9   55 o   35.309   0.6517   12.611   0.4483   11.929   0.7099   13.063   0.5781   34.500   1.0288   36.118   0.8003 -1.618607 1.303460 
1 1 1    7    9   56 o   18.875   0.8504   3.6043   0.3182   3.3067   0.4698   3.8567   0.4326   18.144   1.2946   19.607   1.1031 -1.462751 1.700855 
1 1 1    7    9   57 o   42.018   0.4619   17.652   0.3876   17.189   0.5323   18.175   0.5657   41.434   0.6423   42.603   0.6639 -1.169495 0.9237299 
1 1 1    7    9   58 o   37.106   0.4357   13.758   0.3229   13.137   0.4440   14.456   0.4705   36.219   0.6130   37.992   0.6192 -1.773815 0.8713098 
1 1 1    7    9   59 o   19.542   0.5973   3.7467   0.2133   4.0428   0.3984   3.6277   0.2526   20.058   0.9931   19.026   0.6638 1.032028 1.194545 
1 1 1    7    9   60 o   31.019   0.3395   9.6592   0.2080   9.4805   0.3188   9.7915   0.2744   30.765   0.5182   31.273   0.4387 -0.5078182 0.6789314 
1 1 1    7    9   61 o   18.285   0.7318   3.3130   0.2151   3.2744   0.2403   3.4687   0.4825   18.065   0.6651   18.504   1.3036 -0.4396591 1.463523 
1 1 1    7    9   62 o   53.046   0.5385   28.215   0.5568   27.962   0.7103   28.618   0.8968   52.769   0.6730   53.322   0.8409 -0.5526924 1.077049 
1 1 1    7    9   63 o   16.699   0.7342   2.8993   0.2343   3.1199   0.2981   2.5424   0.3792   17.588   0.8475   15.810   1.1992 1.778188 1.468433 
1 1 1    7    9   64 o   21.681   0.5564   4.7561   0.2184   4.7748   0.2591   4.7104   0.4058   21.796   0.5943   21.566   0.9409 0.2296600 1.112887 
1 1 1    7    9   65 o   12.591   0.8298   1.6390   0.1935   1.6645   0.2345   1.5844   0.3426   12.806   0.9155   12.377   1.3841 0.4288330 1.659505 
1 1 1    7    9   66 o   6.9636   1.1809   0.5455   0.1599   0.5926   0.2024   0.4672   0.2608   7.4283   1.4131   6.4989   1.8925 0.9294143 2.361856 
1 1 1    7    9   67 o   22.227   0.3470   5.0429   0.1444   5.1749   0.1770   4.7799   0.2498   22.697   0.3899   21.756   0.5740 0.9405518 0.6939016 
1 1 1    7    9   68 o   5.7599   1.2150   0.3764   0.1519   0.4372   0.2144   0.3151   0.2152   6.1841   1.6869   5.3357   1.7491 0.8483362 2.430011 
1 1 1    7    9   69 o   6.4507   1.0675   0.4774   0.1323   0.4850   0.1672   0.4648   0.2163   6.6085   1.3113   6.2929   1.6849 0.3156500 2.135036 
1 1 1    7    9   70 o   4.7727   0.9283   0.2435   0.1106   0.4528   0.1532   0.0154   0.1600   6.3636   1.2484   3.1817   1.3744 3.181910 1.856694 
1 1 1    7    9   71 o   8.6015   0.5442   0.7711   0.0915   0.7755   0.1178   0.7643   0.1451   8.6697   0.6794   8.5332   0.8502 0.1365557 1.088374 
1 1 1    7    9   72 o   8.2818   0.5603   0.7625   0.0873   0.9447   0.1166   0.5299   0.1317   9.5595   0.6097   7.0041   0.9402 2.555385 1.120603 
1 1 1    7    9   73 o   3.4467   0.8798   0.1145   0.0849   0.0176   0.1170   0.2220   0.1232   2.6764   1.1660   4.2170   1.3179 -1.540566 1.759683 
1 1 1    7    9   74 f   7.3057   0.5173   0.5729   0.0737   0.7291   0.1061   0.4271   0.1024   8.3309   0.6366   6.2804   0.8154 2.050529 1.034505 
1 1 1    7    9   75 o   2.6452   0.8272   0.0026   0.0807   0.0412   0.1426  -0.0156   0.0978   2.9884   1.2944   2.3020   1.0302 0.6864955 1.654354 
1 1 1    7    9   76 o   4.1505   0.7388   0.2025   0.0613   0.1995   0.0864   0.2056   0.0870   4.1178   1.0467   4.1832   1.0428 -0.6536293E-01 1.477516 
1 1 1    7    9   77 f   2.9539   0.7552   0.0590   0.0626   0.1758   0.1001  -0.0159   0.0801   3.8162   1.1866   2.0917   0.9345 1.724483 1.510349 
1 1 1    7    9   78 o   3.1888   0.7640   0.0981   0.0580   0.1787   0.0975   0.0538   0.0723   3.8511   1.1658   2.5265   0.9876 1.324664 1.527906 
1 1 1    7    9   79 o   4.9280   0.5372   0.2885   0.0460   0.1920   0.0764   0.3431   0.0575   4.0873   0.9518   5.7686   0.4986 -1.681328 1.074452 
1 1 1    7    9   80 o   4.8094   0.3995   0.2394   0.0376   0.2461   0.0600   0.2350   0.0482   4.8463   0.6194   4.7725   0.5048 0.7386160E-01 0.7990320 
1 1 1    7   10    0 o  398.561   2.0740  1588.93   23.377  1588.93   23.377  1588.93   23.377  398.561   2.9331  398.561   2.9331 0.000000 0.000000 
1 1 1    7   10    1 o  320.211   1.8215  1025.48   11.665  1028.99   16.560  1022.02   16.434  320.754   2.5815  319.667   2.5705 1.087585 3.643039 
1 1 1    7   10    2 o  396.418   2.0676  1570.83   16.384  1543.29   22.750  1600.52   23.616  392.810   2.8958  400.026   2.9519 -7.215118 4.135108 
1 1 1    7   10    3 o  615.945   3.0633  3795.43   37.736  3789.61   53.276  3801.30   53.459  615.471   4.3281  616.419   4.3362 -0.9480591 6.126595 
1 1 1    7   10    4 o  166.995   1.3001  278.848   4.3419  274.788   6.0953  283.030   6.1864  165.761   1.8386  168.229   1.8387 -2.467697 2.600216 
1 1 1    7   10    5 o  532.468   2.7954  2836.00   29.768  2821.08   41.864  2851.25   42.336  531.052   3.9416  533.883   3.9649 -2.830994 5.590788 
1 1 1    7   10    6 o  702.435   3.6252  4936.46   50.927  4908.70   71.567  4964.94   72.485  700.436   5.1088  704.435   5.1449 -3.998657 7.250463 
1 1 1    7   10    7 o  412.607   2.2286  1702.76   18.391  1705.57   26.058  1699.98   25.959  412.946   3.1551  412.268   3.1483 0.6776733 4.457204 
1 1 1    7   10    8 o  542.117   2.8417  2939.66   30.810  2926.09   43.337  2953.53   43.810  540.852   4.0063  543.381   4.0313 -2.528992 5.683449 
1 1 1    7   10    9 o  663.641   3.5999  4405.93   47.779  4378.80   67.142  4433.77   68.005  661.572   5.0744  665.709   5.1077 -4.137817 7.199886 
1 1 1    7   10   10 o  381.302   2.1918  1453.85   16.711  1468.06   23.923  1440.32   23.354  383.120   3.1222  379.484   3.0770 3.635437 4.383606 
1 1 1    7   10   11 o  285.371   1.9759  813.942   11.271  829.308   16.273  799.777   15.624  287.958   2.8256  282.785   2.7626 5.172638 3.951710 
1 1 1    7   10   12 o  454.503   2.5424  2066.13   23.110  2070.73   32.821  2061.61   32.546  455.004   3.6067  454.003   3.5843 1.001770 5.084831 
1 1 1    7   10   13 o  403.825   2.3531  1630.92   18.977  1633.21   27.608  1628.86   26.128  404.092   3.4161  403.557   3.2372 0.5350952 4.706239 
1 1 1    7   10   14 o  486.707   2.6362  2368.90   25.620  2377.54   37.336  2361.22   35.220  487.543   3.8290  485.872   3.6244 1.670380 5.272330 
1 1 1    7   10   15 o  770.396   3.9761  5933.89   60.920  5898.15   81.814  5978.36   91.266  767.815   5.3277  772.976   5.9035 -5.161682 7.952138 
1 1 1    7   10   16 o   94.471   2.1093   89.181   3.9803   90.795   5.7964   87.741   5.4755   95.279   3.0418   93.663   2.9230 1.615875 4.218540 
1 1 1    7   10   17 o  413.019   2.2746  1705.60   18.755  1696.90   25.723  1715.46   27.404  411.898   3.1224  414.140   3.3085 -2.241943 4.549293 
1 1 1    7   10   18 o  685.800   3.5298  4704.99   48.408  4672.24   67.842  4738.95   69.095  683.371   4.9638  688.229   5.0197 -4.857666 7.059535 
1 1 1    7   10   19 o  102.915   1.5497  105.425   3.1639  102.194   4.1873  109.725   4.8302  101.086   2.0712  104.744   2.3057 -3.657486 3.099364 
1 1 1    7   10   20 o  333.350   2.4302  1109.89   16.124  1127.82   24.102  1095.37   21.694  335.779   3.5890  330.921   3.2778 4.857269 4.860494 
1 1 1    7   10   21 o  414.665   2.5304  1720.65   20.968  1736.40   29.147  1703.74   30.188  416.636   3.4979  412.694   3.6574 3.942230 5.060810 
1 1 1    7   10   22 o  295.709   1.9934  875.117   11.706  870.415   17.610  878.839   15.669  294.993   2.9849  296.425   2.6430 -1.431549 3.986834 
1 1 1    7   10   23 o  300.557   2.0948  902.644   12.548  914.287   18.592  892.903   17.006  302.333   3.0747  298.782   2.8459 3.550934 4.189658 
1 1 1    7   10   24 o  344.691   1.8080  1188.33   12.464  1185.65   17.571  1191.04   17.682  344.301   2.5517  345.082   2.5621 -0.7812195 3.615949 
1 1 1    7   10   25 o  175.203   1.8487  307.277   6.4723  319.246   9.1035  295.043   9.2037  178.657   2.5478  171.749   2.6794 6.907730 3.697332 
1 1 1    7   10   26 o  332.818   1.8660  1107.24   12.395  1097.45   16.955  1118.48   18.165  331.241   2.5593  334.394   2.7161 -3.153198 3.731927 
1 1 1    7   10   27 o  304.366   1.8773  925.662   11.338  934.351   17.180  918.959   15.090  305.625   2.8107  303.107   2.4893 2.517883 3.754511 
1 1 1    7   10   28 o  198.348   1.7012  393.565   6.7475  390.705   9.6074  396.348   9.4788  197.637   2.4306  199.060   2.3809 -1.423264 3.402407 
1 1 1    7   10   29 o  190.148   1.2694  361.232   4.8030  365.421   7.1826  357.843   6.4596  191.143   1.8789  189.154   1.7075 1.989441 2.538837 
1 1 1    7   10   30 o  274.856   1.9655  757.754   10.713  771.616   14.322  740.147   16.141  277.726   2.5784  271.987   2.9672 5.739288 3.930982 
1 1 1    7   10   31 o  260.404   1.4704  677.710   7.6303  685.237   11.311  671.425   10.336  261.726   2.1609  259.081   1.9948 2.644623 2.940864 
1 1 1    7   10   32 o  127.235   1.0961  161.761   2.7791  163.760   4.1223  160.096   3.7627  127.954   1.6108  126.516   1.4870 1.437477 2.192279 
1 1 1    7   10   33 o  181.865   1.4972  330.620   5.3769  329.155   7.0569  332.647   8.3020  181.392   1.9452  182.339   2.2765 -0.9466553 2.994404 
1 1 1    7   10   34 o   37.478   1.9033   13.988   1.4225   13.168   1.9246   14.976   2.1119   36.273   2.6529   38.682   2.7298 -2.408718 3.806518 
1 1 1    7   10   35 o  246.142   1.3635  605.808   6.7074  597.223   9.2877  615.166   9.6969  244.322   1.9007  247.962   1.9553 -3.639481 2.726905 
1 1 1    7   10   36 o  120.843   0.9520  146.077   2.3007  146.660   3.2373  145.484   3.2704  121.086   1.3368  120.599   1.3559 0.4869232 1.904037 
1 1 1    7   10   37 o  182.154   1.1134  331.930   4.0559  334.643   5.7595  329.261   5.7127  182.892   1.5746  181.415   1.5745 1.476776 2.226715 
1 1 1    7   10   38 o  138.646   0.9285  192.305   2.5745  193.710   3.6358  190.892   3.6461  139.154   1.3064  138.138   1.3197 1.016403 1.856954 
1 1 1    7   10   39 o   93.580   0.7740   87.410   1.4427   85.607   1.9453   89.615   2.1507   92.511   1.0514   94.649   1.1362 -2.138702 1.547999 
1 1 1    7   10   40 o   95.145   0.8265   90.644   1.5564   91.146   2.0610   89.978   2.3742   95.454   1.0796   94.835   1.2517 0.6186752 1.652980 
1 1 1    7   10   41 o  110.037   1.0388  120.968   2.2732  119.376   3.0471  122.966   3.4135  109.225   1.3949  110.848   1.5397 -1.622581 2.077596 
1 1 1    7   10   42 o  174.024   1.1188  302.999   3.8920  299.552   5.4045  306.713   5.6095  172.998   1.5620  175.049   1.6023 -2.051315 2.237675 
1 1 1    7   10   43 o   28.028   1.6480   7.8602   0.9216   7.6879   1.2549   8.0619   1.3578   27.697   2.2655   28.359   2.3940 -0.6620560 3.295959 
1 1 1    7   10   44 o   43.616   1.0293   19.085   0.8889   19.357   1.1815   18.729   1.3494   43.979   1.3433   43.253   1.5599 0.7254715 2.058554 
1 1 1    7   10   45 o   26.909   1.4627   7.2728   0.7751   7.3488   1.0142   7.1660   1.2018   27.084   1.8723   26.734   2.2477 0.3499622 2.925311 
1 1 1    7   10   46 o   81.722   0.7291   66.891   1.1881   67.695   1.6243   65.966   1.7424   82.253   0.9874   81.191   1.0730 1.061630 1.458180 
1 1 1    7   10   47 o  118.120   0.7835  139.570   1.8486  138.327   2.5453  140.957   2.6894  117.566   1.0825  118.674   1.1331 -1.107758 1.567069 
1 1 1    7   10   48 o  153.033   0.9119  234.492   2.7909  237.413   3.9533  231.590   3.9405  153.984   1.2837  152.082   1.2955 1.901794 1.823794 
1 1 1    7   10   49 o   81.730   0.6643   66.887   1.0832   67.360   1.4824   66.346   1.5865   82.043   0.9035   81.418   0.9743 0.6243286 1.328696 
1 1 1    7   10   50 o  145.001   0.8558  210.575   2.4814  210.414   3.4721  210.743   3.5475  144.947   1.1977  145.056   1.2228 -0.1086884 1.711672 
1 1 1    7   10   51 o   41.543   0.7260   17.434   0.5934   18.237   0.7829   16.348   0.9096   42.684   0.9171   40.403   1.1256 2.281235 1.451901 
1 1 1    7   10   52 o   32.242   0.8145   10.337   0.5160   10.014   0.6655   10.824   0.8173   31.620   1.0523   32.865   1.2434 -1.244869 1.628922 
1 1 1    7   10   53 o   66.908   0.5594   44.780   0.7445   44.499   1.0001   45.129   1.1148   66.676   0.7500   67.139   0.8302 -0.4629898 1.118829 
1 1 1    7   10   54 o   34.843   0.7605   12.247   0.5255   11.443   0.7802   12.914   0.7109   33.784   1.1547   35.903   0.9901 -2.118309 1.521067 
1 1 1    7   10   55 o   37.825   0.5127   14.350   0.3870   13.909   0.5616   14.749   0.5339   37.269   0.7535   38.381   0.6956 -1.112202 1.025441 
1 1 1    7   10   56 o   46.082   0.4731   21.286   0.4340   21.503   0.5876   21.025   0.6438   46.344   0.6339   45.820   0.7026 0.5235939 0.9462850 
1 1 1    7   10   57 o   32.469   0.6385   10.793   0.3574   11.018   0.4140   10.135   0.7079   33.171   0.6240   31.768   1.1142 1.402771 1.277090 
1 1 1    7   10   58 o   13.421   1.1974   2.1427   0.2646   2.7504   0.3343   1.1224   0.4332   16.546   1.0102   10.296   2.1713 6.249973 2.394823 
1 1 1    7   10   59 o   30.874   0.5509   9.7218   0.2662   9.8203   0.2964   9.3106   0.6056   31.318   0.4732   30.431   0.9950 0.8873711 1.101814 
1 1 1    7   10   60 o   30.294   0.6090   9.2894   0.3647   9.7115   0.4871   8.7508   0.5502   31.096   0.7832   29.492   0.9328 1.604609 1.218003 
1 1 1    7   10   61 o   14.309   1.0299   2.0153   0.2842   1.8422   0.3515   2.3421   0.4829   13.476   1.3040   15.142   1.5944 -1.665692 2.059783 
1 1 1    7   10   62 o   18.923   0.8724   3.7813   0.2938   3.9766   0.3496   3.3120   0.5420   19.861   0.8801   17.985   1.5067 1.875320 1.744889 
1 1 1    7   10   63 o   16.112   0.7921   2.6944   0.2401   2.8143   0.2974   2.4697   0.4070   16.687   0.8910   15.537   1.3098 1.149658 1.584100 
1 1 1    7   10   64 o   11.527   0.9318   1.3659   0.2042   1.3659   0.2526   1.3658   0.3469   11.577   1.0909   11.478   1.5110 0.9909058E-01 1.863672 
1 1 1    7   10   65 o   8.1021   1.2129   0.7740   0.1833   0.9058   0.2248   0.5121   0.3168   9.3859   1.1977   6.8183   2.1095 2.567596 2.425748 
1 1 1    7   10   66 o   15.481   0.5321   2.4543   0.1591   2.5244   0.2021   2.3402   0.2579   15.805   0.6393   15.157   0.8509 0.6486273 1.064280 
1 1 1    7   10   67 o   5.0759   1.2495   0.2629   0.1607   0.1547   0.2343   0.3589   0.2208   4.4868   1.7715   5.6650   1.7626 -1.178222 2.499031 
1 1 1    7   10   68 o   3.7938   1.0893   0.0861   0.1313   0.1365   0.1763   0.0233   0.1968   4.0197   1.5486   3.5679   1.5324 0.4518709 2.178608 
1 1 1    7   10   69 o   6.8445   0.9336   0.5321   0.1235   0.7113   0.1740   0.3501   0.1753   8.1970   1.0612   5.4921   1.5362 2.704913 1.867120 
1 1 1    7   10   70 o   4.6905   1.0550   0.2519   0.1136   0.3127   0.1608   0.1914   0.1604   5.1604   1.4804   4.2206   1.5035 0.9398432 2.109996 
1 1 1    7   10   71 o   16.377   0.3919   2.8103   0.1224   2.5111   0.2000   2.9895   0.1548   15.600   0.6410   17.155   0.4512 -1.555463 0.7838347 
1 1 1    7   10   72 o   4.0277   0.9635   0.1935   0.0928   0.1680   0.1300   0.2199   0.1324   3.8119   1.3540   4.2434   1.3712 -0.4314346 1.927041 
1 1 1    7   10   73 o   4.3636   0.8503   0.2233   0.0835   0.1082   0.1130   0.3615   0.1239   3.2319   1.2411   5.4953   1.1627 -2.263409 1.700645 
1 1 1    7   10   74 o   5.9792   0.6769   0.4093   0.0760   0.5347   0.1078   0.2854   0.1072   7.0600   0.7633   4.8983   1.1181 2.161675 1.353786 
1 1 1    7   10   75 o   5.1146   0.7178   0.3010   0.0708   0.3427   0.1033   0.2642   0.0972   5.4780   0.9784   4.7511   1.0505 0.7269530 1.435581 
1 1 1    7   10   76 o   6.5031   0.4559   0.4426   0.0586   0.5372   0.0861   0.3606   0.0801   7.1699   0.6003   5.8362   0.6863 1.333729 0.9117530 
1 1 1    7   10   77 o   3.2572   0.7396   0.1209   0.0560   0.0884   0.0803   0.1517   0.0780   2.9132   1.0612   3.6011   1.0306 -0.6878932 1.479285 
1 1 1    7   10   78 o   2.5871   0.7520   0.0407   0.0589   0.0670   0.1044   0.0284   0.0713   2.8787   1.1654   2.2955   0.9506 0.5832510 1.503929 
1 1 1    7   10   79 o   3.4276   0.6850   0.1422   0.0513   0.0834   0.0844   0.1765   0.0646   2.8874   1.0824   3.9677   0.8398 -1.080293 1.369943 
1 1 1    7   10   80 o   2.4094   0.6867   0.0411   0.0506   0.0405   0.0769   0.0415   0.0672   2.4520   0.9973   2.3667   0.9444 0.8526945E-01 1.373470 
1 1 1    7   11    0 o  380.058   2.0839  1444.82   22.398  1444.82   22.398  1444.82   22.398  380.058   2.9470  380.058   2.9470 0.000000 0.000000 
1 1 1    7   11    1 o  259.629   1.5242  673.421   7.9083  657.022   10.927  691.458   11.460  256.314   2.1316  262.944   2.1792 -6.630646 3.048364 
1 1 1    7   11    2 o  271.858   1.5671  738.829   8.5176  750.490   12.236  727.868   11.864  273.938   2.2334  269.779   2.1988 4.159729 3.134121 
1 1 1    7   11    3 o  598.672   2.9831  3585.03   35.716  3566.99   50.216  3603.51   50.808  597.148   4.2047  600.196   4.2326 -3.048096 5.966104 
1 1 1    7   11    4 o  531.487   2.6728  2825.40   28.411  2837.46   40.367  2813.57   39.993  532.610   3.7896  530.364   3.7703 2.246094 5.345653 
1 1 1    7   11    5 o  241.470   1.4639  582.377   7.0638  565.921   9.7468  600.583   10.252  237.882   2.0487  245.059   2.0917 -7.176285 2.927845 
1 1 1    7   11    6 o  526.532   2.6480  2772.72   27.883  2793.53   39.765  2752.59   39.108  528.475   3.7622  524.589   3.7274 3.885742 5.296035 
1 1 1    7   11    7 o  614.794   3.0585  3779.74   37.598  3733.52   52.457  3828.57   53.915  610.931   4.2932  618.656   4.3574 -7.724915 6.117083 
1 1 1    7   11    8 o  500.813   2.5316  2508.62   25.357  2500.32   35.744  2517.03   35.977  499.980   3.5746  501.647   3.5859 -1.667236 5.063218 
1 1 1    7   11    9 o   65.434   2.1201   42.827   2.7735   44.274   3.9317   41.394   3.9129   66.534   2.9547   64.333   3.0411 2.201195 4.240103 
1 1 1    7   11   10 o  318.708   1.8153  1015.58   11.568  1002.87   16.163  1028.94   16.565  316.664   2.5520  320.753   2.5822 -4.088928 3.630504 
1 1 1    7   11   11 o  354.421   2.2342  1257.01   15.827  1233.37   22.656  1279.54   22.119  351.164   3.2258  357.678   3.0920 -6.514465 4.468338 
1 1 1    7   11   12 o  290.099   1.6991  841.524   9.8568  849.090   14.078  834.247   13.806  291.378   2.4157  288.820   2.3900 2.557861 3.398201 
1 1 1    7   11   13 o  253.712   2.1570  642.283   10.878  657.152   16.395  630.588   14.540  256.328   3.1980  251.097   2.8954 5.230362 4.313987 
1 1 1    7   11   14 o  419.741   2.3741  1761.82   19.926  1778.14   28.523  1746.28   27.848  421.637   3.3825  417.844   3.3323 3.793121 4.748169 
1 1 1    7   11   15 f  451.445   2.5961  2038.65   23.409  2040.81   32.305  2036.26   33.969  451.700   3.5760  451.190   3.7644 0.5097656 5.192150 
1 1 1    7   11   16 o  697.308   3.8735  4862.95   53.903  4830.30   73.721  4900.46   79.014  694.807   5.3051  699.809   5.6454 -5.002136 7.746925 
1 1 1    7   11   17 o  314.655   1.8831  990.221   11.851  984.927   16.735  995.544   16.783  313.811   2.6665  315.498   2.6598 -1.686920 3.766218 
1 1 1    7   11   18 o  423.020   2.3247  1790.46   19.655  1773.58   28.238  1806.34   27.375  421.082   3.3531  424.958   3.2209 -3.875732 4.649409 
1 1 1    7   11   19 o  250.559   1.5699  627.933   7.8583  626.623   11.376  629.130   10.868  250.308   2.2724  250.810   2.1666 -0.5016937 3.139730 
1 1 1    7   11   20 f  464.395   2.5143  2157.82   23.339  2141.87   33.498  2172.87   32.536  462.724   3.6197  466.066   3.4905 -3.342407 5.028506 
1 1 1    7   11   21 o  538.149   2.8069  2897.17   30.209  2885.76   42.497  2908.81   42.951  537.080   3.9563  539.219   3.9827 -2.139465 5.613717 
1 1 1    7   11   22 o   38.666   3.9927   14.961   3.0870   15.095   4.4165   14.832   4.3166   38.835   5.6862   38.496   5.6066 0.3389015 7.985371 
1 1 1    7   11   23 o  593.540   3.2334  3528.04   38.267  3485.22   56.172  3565.13   52.273  590.161   4.7590  596.919   4.3785 -6.757507 6.466820 
1 1 1    7   11   24 o  272.560   1.6026  742.469   8.7327  762.702   12.568  723.582   12.143  276.148   2.2756  268.973   2.2573 7.174896 3.205234 
1 1 1    7   11   25 o  183.472   1.3919  336.554   5.1043  333.681   7.0772  339.669   7.3687  182.657   1.9373  184.288   1.9992 -1.630920 2.783890 
1 1 1    7   11   26 f  110.666   1.4163  122.710   3.1200  124.897   4.2332  120.108   4.6164  111.749   1.8941  109.584   2.1063 2.165520 2.832693 
1 1 1    7   11   27 o  121.311   1.6411  147.434   3.9447  148.965   5.2485  145.445   5.9799  122.038   2.1504  120.583   2.4796 1.455025 3.282137 
1 1 1    7   11   28 o  112.114   1.2214  125.728   2.7385  127.171   3.8599  124.266   3.8859  112.761   1.7115  111.466   1.7431 1.295792 2.442869 
1 1 1    7   11   29 o   94.177   1.2620   88.737   2.3759   92.088   3.3619   85.394   3.3581   95.953   1.7518   92.400   1.8172 3.553658 2.524075 
1 1 1    7   11   30 o  392.821   2.1839  1542.80   17.049  1556.48   25.644  1531.96   22.823  394.365   3.2513  391.276   2.9165 3.088715 4.367747 
1 1 1    7   11   31 o  411.998   2.2057  1699.00   18.161  1697.65   26.193  1700.25   25.203  411.833   3.1800  412.164   3.0574 -0.3305969 4.411394 
1 1 1    7   11   32 o  114.672   1.2631  131.507   2.8960  135.837   4.1278  127.311   4.0640  116.531   1.7711  112.813   1.8012 3.717209 2.526113 
1 1 1    7   11   33 o   98.281   1.0603   96.701   2.0815   98.591   2.8894   94.662   3.0011   99.281   1.4552   97.281   1.5425 1.999886 2.120564 
1 1 1    7   11   34 o   27.459   2.4533   7.5640   1.3450   7.8228   1.8695   7.2864   1.9364   27.948   3.3447   26.970   3.5899 0.9783020 4.906559 
1 1 1    7   11   35 o  171.404   1.1506  294.288   3.9277  298.203   5.3358  289.658   5.8028  172.653   1.5452  170.154   1.7052 2.498825 2.301155 
1 1 1    7   11   36 o   49.365   1.5959   24.333   1.4738   24.556   2.5982   24.227   1.7895   49.524   2.6232   49.206   1.8184 0.3175087 3.191844 
1 1 1    7   11   37 o  120.689   0.8866  145.677   2.1398  143.807   2.9971  147.620   3.0559  119.900   1.2498  121.479   1.2578 -1.578979 1.773185 
1 1 1    7   11   38 o  148.687   0.9598  221.256   2.8516  222.925   3.9548  219.448   4.1154  149.273   1.3247  148.101   1.3894 1.171875 1.919681 
1 1 1    7   11   39 o   69.516   1.0427   48.251   1.4447   49.558   2.1457   47.166   1.9540   70.374   1.5245   68.658   1.4230 1.715973 2.085396 
1 1 1    7   11   40 o  139.450   0.8566  194.640   2.3848  196.073   3.2841  193.041   3.4688  139.995   1.1729  138.905   1.2486 1.090408 1.713132 
1 1 1    7   11   41 o   74.817   0.6851   56.011   1.0248   57.348   1.4451   54.658   1.4535   75.716   0.9543   73.918   0.9832 1.797958 1.370193 
1 1 1    7   11   42 f   91.571   0.6592   83.904   1.2065   84.513   1.6793   83.255   1.7346   91.915   0.9135   91.227   0.9507 0.6883545 1.318475 
1 1 1    7   11   43 o  131.524   0.7911  173.153   2.0744  173.967   2.8281  172.205   3.0520  131.862   1.0724  131.187   1.1632 0.6752777 1.582119 
1 1 1    7   11   44 o   38.015   1.1089   14.523   0.8336   14.853   1.1063   14.091   1.2679   38.519   1.4360   37.510   1.6901 1.009205 2.217765 
1 1 1    7   11   45 o  112.766   0.7915  127.214   1.7824  126.523   2.4508  127.989   2.5968  112.443   1.0898  113.088   1.1481 -0.6452026 1.582997 
1 1 1    7   11   46 o   51.138   0.7992   25.950   0.8092   24.692   1.0611   27.698   1.2511   49.672   1.0681   52.605   1.1891 -2.932777 1.598417 
1 1 1    7   11   47 o   93.617   0.7103   87.776   1.3279   89.085   1.8364   86.342   1.9225   94.351   0.9732   92.883   1.0349 1.468605 1.420594 
1 1 1    7   11   48 o   40.230   0.8451   16.174   0.6722   16.010   0.8839   16.400   1.0351   39.991   1.1051   40.468   1.2790 -0.4766846 1.690295 
1 1 1    7   11   49 o   43.234   0.7908   18.865   0.6760   19.901   0.9064   17.566   1.0149   44.587   1.0164   41.881   1.2117 2.706139 1.581557 
1 1 1    7   11   50 o  153.701   0.8912  236.532   2.7375  233.289   3.7870  240.081   3.9618  152.603   1.2408  154.800   1.2796 -2.196777 1.782437 
1 1 1    7   11   51 o   18.311   1.4139   3.5117   0.4947   4.0367   0.6454   2.7636   0.7704   20.057   1.6089   16.565   2.3254 3.492363 2.827723 
1 1 1    7   11   52 o   16.170   1.4221   2.6110   0.4549   2.4990   0.5953   2.7682   0.7052   15.763   1.8884   16.578   2.1270 -0.8144131 2.844296 
1 1 1    7   11   53 f   11.997   1.8372   1.5210   0.4258   1.5913   0.5670   1.4301   0.6448   12.349   2.3805   11.645   2.7989 0.7042017 3.674336 
1 1 1    7   11   54 o   59.735   0.5190   35.759   0.6185   36.219   0.8489   35.238   0.9030   60.148   0.7057   59.323   0.7611 0.8258705 1.037921 
1 1 1    7   11   55 o   58.000   0.4926   33.674   0.5696   33.537   0.7748   33.835   0.8402   57.875   0.6694   58.125   0.7227 -0.2507668 0.9851230 
1 1 1    7   11   56 o   51.555   0.5526   26.605   0.5278   26.561   0.6361   26.701   0.9459   51.506   0.6175   51.604   0.9165 -0.9780884E-01 1.105121 
1 1 1    7   11   57 o   42.542   0.4643   18.093   0.3930   17.768   0.5279   18.497   0.5887   42.118   0.6267   42.966   0.6851 -0.8478737 0.9285365 
1 1 1    7   11   58 o   11.042   1.2364   1.1063   0.2498   1.7053   0.4713   0.8724   0.2945   12.949   1.8199   9.1355   1.6743 3.813762 2.472885 
1 1 1    7   11   59 o   15.843   1.2296   2.5680   0.3868   2.2099   0.5448   2.9319   0.5493   14.705   1.8526   16.981   1.6173 -2.275949 2.459191 
1 1 1    7   11   60 o   21.370   0.7832   4.6671   0.3220   4.8297   0.4075   4.3969   0.5253   21.902   0.9303   20.838   1.2603 1.063395 1.566481 
1 1 1    7   11   61 o   20.339   0.7567   4.2776   0.2953   4.5719   0.3766   3.8073   0.4760   21.303   0.8838   19.374   1.2284 1.929388 1.513325 
1 1 1    7   11   62 o   26.341   0.6406   7.1054   0.3061   7.2458   0.3653   6.7743   0.5610   26.841   0.6805   25.840   1.0855 1.001261 1.281178 
1 1 1    7   11   63 o   4.7813   1.3779   0.0777   0.2227   0.2572   0.2789  -0.2382   0.3700   5.3840   1.9761   4.1787   1.9208 1.205344 2.755838 
1 1 1    7   11   64 o   9.8508   1.1183   1.1242   0.1953   1.3629   0.2482   0.7364   0.3163   11.554   1.0741   8.1479   1.9618 3.405633 2.236592 
1 1 1    7   11   65 o   25.043   0.4189   6.3883   0.2050   6.6679   0.2664   5.9826   0.3209   25.745   0.5174   24.341   0.6591 1.403944 0.8378881 
1 1 1    7   11   66 o   12.456   0.6677   1.6290   0.1566   1.7107   0.1947   1.4789   0.2638   12.970   0.7505   11.943   1.1044 1.026796 1.335302 
1 1 1    7   11   67 o   11.928   0.6603   1.5302   0.1505   1.8214   0.2002   1.1514   0.2284   13.356   0.7494   10.501   1.0874 2.855796 1.320596 
1 1 1    7   11   68 o   8.1630   0.7420   0.7060   0.1191   0.7327   0.1570   0.6698   0.1828   8.3872   0.9362   7.9387   1.1515 0.4484663 1.484083 
1 1 1    7   11   69 o   14.314   0.4560   2.1118   0.1296   2.3343   0.1802   1.8734   0.1865   15.124   0.5957   13.503   0.6907 1.621592 0.9120954 
1 1 1    7   11   70 o   6.0888   0.9994   0.4425   0.1182   0.4778   0.1530   0.3900   0.1863   6.5093   1.2201   5.6684   1.5833 0.8409691 1.998895 
1 1 1    7   11   71 o   2.7368   0.8884  -0.0670   0.1121  -0.0242   0.1535  -0.1160   0.1641   2.8573   1.2843   2.6163   1.2278 0.2410660 1.776768 
1 1 1    7   11   72 o   4.9785   0.9253   0.3005   0.0942   0.2257   0.1245   0.4011   0.1442   4.2507   1.3236   5.7063   1.2934 -1.455576 1.850639 
1 1 1    7   11   73 o   3.4541   0.9268   0.1250   0.0890   0.1784   0.1338   0.0826   0.1193   3.8281   1.3724   3.0802   1.2461 0.7479277 1.853649 
1 1 1    7   11   74 o   4.2783   0.8251   0.2215   0.0797   0.3350   0.1122   0.1060   0.1132   5.3409   1.0886   3.2158   1.2402 2.125127 1.650209 
1 1 1    7   11   75 o   3.0618   0.8323   0.0877   0.0739   0.1331   0.1047   0.0424   0.1044   3.4124   1.2146   2.7112   1.1383 0.7011552 1.664642 
1 1 1    7   11   76 o   6.2436   0.5679   0.4191   0.0673   0.4276   0.1147   0.4146   0.0831   6.2174   0.9227   6.2699   0.6624 -0.5243874E-01 1.135890 
1 1 1    7   11   77 o   2.7033   0.7146   0.0521   0.0592   0.1288   0.0814  -0.0341   0.0863   3.3379   1.0746   2.0687   0.9422 1.269110 1.429109 
1 1 1    7   11   78 o   2.5896   0.7284   0.0490   0.0551   0.0783   0.0907   0.0319   0.0693   2.8768   1.1103   2.3024   0.9432 0.5744512 1.456841 
1 1 1    7   11   79 o   4.0736   0.5760   0.1806   0.0440   0.1890   0.0750   0.1763   0.0542   4.0590   0.9419   4.0883   0.6632 -0.2925014E-01 1.151929 
1 1 1    7   12    0 o  191.732   1.8550  367.838   10.055  367.838   10.055  367.838   10.055  191.732   2.6233  191.732   2.6233 0.000000 0.000000 
1 1 1    7   12    1 f  475.991   2.4229  2265.80   23.062  2247.77   32.316  2284.51   32.923  474.061   3.4084  477.920   3.4444 -3.858307 4.845729 
1 1 1    7   12    2 o  640.179   3.1776  4099.40   40.683  4077.56   57.184  4121.77   57.891  638.454   4.4783  641.904   4.5093 -3.450195 6.355242 
1 1 1    7   12    3 o  477.337   2.7991  2277.82   26.707  2243.98   37.041  2314.46   38.543  473.648   3.9101  481.026   4.0063 -7.377014 5.598183 
1 1 1    7   12    4 o  531.415   2.6734  2824.58   28.413  2836.25   40.357  2813.12   40.010  532.503   3.7894  530.328   3.7722 2.175720 5.346870 
1 1 1    7   12    5 o  359.443   2.2591  1292.09   16.220  1294.53   23.542  1289.88   22.379  359.765   3.2719  359.120   3.1159 0.6445007 4.518167 
1 1 1    7   12    6 o  191.456   1.3438  366.570   5.1455  367.931   7.2986  365.226   7.2553  191.810   1.9026  191.103   1.8983 0.7061157 2.687593 
1 1 1    7   12    7 o  191.514   1.4382  366.519   5.5016  372.089   8.0137  361.554   7.5664  192.889   2.0773  190.139   1.9897 2.749695 2.876455 
1 1 1    7   12    8 o  349.913   2.0896  1224.93   14.613  1235.24   20.340  1213.94   21.008  351.436   2.8939  348.390   3.0150 3.046204 4.179135 
1 1 1    7   12    9 o  251.392   1.9028  631.581   9.5340  637.654   14.109  626.478   12.933  252.502   2.7939  250.281   2.5838 2.220108 3.805503 
1 1 1    7   12   10 o  481.676   2.5491  2320.62   24.556  2323.06   34.805  2318.19   34.652  481.928   3.6110  481.423   3.5989 0.5053406 5.098175 
1 1 1    7   12   11 o  284.179   2.0964  804.103   11.713  788.646   15.161  826.992   18.450  280.810   2.6995  287.549   3.2081 -6.738281 4.192717 
1 1 1    7   12   12 o  493.261   2.6702  2433.38   26.302  2439.77   38.280  2427.66   36.202  493.872   3.8755  492.651   3.6742 1.220978 5.340302 
1 1 1    7   12   13 o  439.355   2.6756  1931.18   23.480  1937.11   32.414  1924.63   34.058  440.068   3.6828  438.642   3.8823 1.425995 5.351167 
1 1 1    7   12   14 o   71.421   2.1380   50.970   3.0432   50.443   4.1244   51.599   4.5087   71.017   2.9038   71.825   3.1387 -0.8077087 4.275920 
1 1 1    7   12   15 o  526.184   2.7599  2769.62   29.044  2763.82   40.988  2775.47   41.162  525.630   3.8989  526.737   3.9073 -1.106689 5.519829 
1 1 1    7   12   16 o  384.208   2.2030  1476.45   16.928  1482.84   24.052  1470.18   23.829  385.031   3.1233  383.385   3.1077 1.646362 4.406039 
1 1 1    7   12   17 o  377.378   2.0632  1424.02   15.569  1404.85   21.743  1444.19   22.304  374.773   2.9008  379.984   2.9348 -5.211121 4.126437 
1 1 1    7   12   18 o  190.340   1.3778  362.258   5.2384  360.907   7.2243  363.755   7.6070  189.967   1.9015  190.714   1.9944 -0.7470398 2.755548 
1 1 1    7   12   19 o  245.590   2.0429  604.342   9.9878  591.594   14.769  615.085   13.558  243.197   3.0364  247.984   2.7337 -4.787201 4.085703 
1 1 1    7   12   20 o   59.786   2.6628   35.489   3.1715   39.882   4.7145   31.858   4.2863   63.140   3.7333   56.432   3.7978 6.708504 5.325520 
1 1 1    7   12   21 o  268.919   2.3345  722.857   12.136  725.533   19.922  721.278   15.303  269.304   3.6988  268.535   2.8494 0.7691956 4.669017 
1 1 1    7   12   22 o  985.325   5.2677  9724.79  103.802  9670.67  145.870  9780.30  147.743  982.554   7.4230  988.096   7.4762 -5.541382 10.53536 
1 1 1    7   12   23 o  162.720   1.9062  264.408   6.1896  258.702   8.4369  271.060   9.1085  160.823   2.6230  164.617   2.7666 -3.794327 3.812391 
1 1 1    7   12   24 o  473.265   2.9198  2241.11   27.635  2228.42   38.822  2254.15   39.345  471.908   4.1133  474.622   4.1449 -2.713837 5.839502 
1 1 1    7   12   25 o  325.796   1.8080  1061.64   11.779  1055.98   16.513  1067.50   16.807  324.912   2.5411  326.680   2.5725 -1.767395 3.615900 
1 1 1    7   12   26 o  171.149   1.7759  293.272   6.0546  289.965   8.9445  296.068   8.2256  170.255   2.6268  172.042   2.3906 -1.787262 3.551743 
1 1 1    7   12   27 o  147.483   1.2970  217.548   3.8243  217.428   5.3357  217.675   5.4839  147.441   1.8095  147.524   1.8587 -0.8319092E-01 2.593975 
1 1 1    7   12   28 o  311.398   1.8933  970.094   11.791  975.288   16.768  965.015   16.583  312.222   2.6853  310.574   2.6697 1.647919 3.786584 
1 1 1    7   12   29 o  106.809   1.3713  114.116   2.9290  111.798   4.1308  116.460   4.1539  105.718   1.9537  107.900   1.9249 -2.182106 2.742622 
1 1 1    7   12   30 o  453.205   2.7669  2056.47   25.074  2035.64   35.033  2078.36   35.905  450.856   3.8851  455.553   3.9408 -4.696564 5.533899 
1 1 1    7   12   31 o  308.258   1.7439  950.685   10.750  959.023   15.353  942.666   15.057  309.582   2.4795  306.933   2.4527 2.649292 3.487702 
1 1 1    7   12   32 o  130.796   1.3993  171.009   3.6542  168.791   5.0075  173.536   5.3446  129.891   1.9276  131.701   2.0291 -1.810059 2.798691 
1 1 1    7   12   33 o  156.642   1.1975  245.240   3.7213  243.711   4.9508  247.227   5.6421  156.085   1.5859  157.199   1.7946 -1.114090 2.394930 
1 1 1    7   12   34 o  101.534   1.0012  102.973   2.0212  101.758   2.7077  104.502   3.0375  100.860   1.3423  102.208   1.4859 -1.347672 2.002424 
1 1 1    7   12   35 o   70.515   1.3955   49.600   1.9623   47.841   2.6562   51.714   2.9114   69.144   1.9208   71.885   2.0250 -2.741371 2.791078 
1 1 1    7   12   36 o  150.709   1.0520  227.002   3.1570  224.756   4.2599  229.738   4.7020  149.886   1.4211  151.531   1.5515 -1.645676 2.103942 
1 1 1    7   12   37 o   91.216   0.8108   83.229   1.4790   82.829   2.0835   83.636   2.0999   90.995   1.1449   91.437   1.1483 -0.4422455 1.621511 
1 1 1    7   12   38 o  223.158   1.1753  498.379   5.2453  500.599   7.4437  496.189   7.3925  223.651   1.6641  222.664   1.6600 0.9870758 2.350518 
1 1 1    7   12   39 o   94.701   0.8513   89.343   1.5681   88.117   1.9908   91.347   2.5451   93.854   1.0606   95.549   1.3318 -1.694817 1.702531 
1 1 1    7   12   40 o   78.718   0.7284   61.991   1.1467   61.433   1.6235   62.547   1.6197   78.364   1.0359   79.072   1.0242 -0.7080460 1.456736 
1 1 1    7   12   41 o   40.590   0.9582   16.455   0.7766   17.044   1.1382   15.942   1.0624   41.268   1.3790   39.913   1.3309 1.355217 1.916449 
1 1 1    7   12   42 o   49.189   0.8250   24.236   0.8039   24.026   1.2215   24.396   1.0676   48.999   1.2465   49.379   1.0811 -0.3799591 1.649986 
1 1 1    7   12   43 o   64.333   0.6212   41.397   0.7972   41.311   1.0881   41.495   1.1713   64.262   0.8466   64.403   0.9094 -0.1411896 1.242445 
1 1 1    7   12   44 o   71.275   0.5884   50.833   0.8384   52.543   1.1868   49.130   1.1846   72.473   0.8188   70.078   0.8452 2.394608 1.176798 
1 1 1    7   12   45 o   51.330   0.5861   26.515   0.5759   26.910   0.7200   25.814   0.9595   51.867   0.6941   50.793   0.9445 1.074459 1.172125 
1 1 1    7   12   46 o   69.417   0.7337   48.027   1.0053   47.037   1.3130   49.429   1.5628   68.560   0.9576   70.274   1.1120 -1.713898 1.467441 
1 1 1    7   12   47 o   70.892   0.6682   50.294   0.9443   50.283   1.2843   50.307   1.3931   70.886   0.9059   70.898   0.9825 -0.1247406E-01 1.336375 
1 1 1    7   12   48 o   22.625   1.5172   5.3848   0.6377   5.9068   0.7929   4.4290   1.0729   24.272   1.6334   20.978   2.5573 3.294319 3.034434 
1 1 1    7   12   49 o   84.250   0.6654   71.042   1.1201   70.846   1.5488   71.256   1.6217   84.130   0.9205   84.370   0.9611 -0.2395172 1.330773 
1 1 1    7   12   50 o   51.088   0.6437   26.083   0.6550   25.660   0.8843   26.598   0.9751   50.631   0.8732   51.544   0.9459 -0.9132538 1.287347 
1 1 1    7   12   51 o   63.181   0.5836   39.970   0.7364   40.132   1.0159   39.790   1.0689   63.318   0.8022   63.044   0.8477 0.2735901 1.167122 
1 1 1    7   12   52 o   87.581   0.6173   76.814   1.0812   77.551   1.5237   76.066   1.5346   88.005   0.8657   87.157   0.8804 0.8489151 1.234688 
1 1 1    7   12   53 o   22.250   0.9123   4.9711   0.4036   4.9944   0.5428   4.9422   0.6034   22.313   1.2164   22.188   1.3599 0.1257420 1.824511 
1 1 1    7   12   54 o   22.852   0.7886   5.2852   0.3544   5.5181   0.4667   4.9682   0.5446   23.460   0.9946   22.245   1.2241 1.214602 1.577270 
1 1 1    7   12   55 o   32.935   0.4878   10.891   0.3204   11.678   0.4494   10.077   0.4570   34.150   0.6580   31.720   0.7204 2.430330 0.9756833 
1 1 1    7   12   56 o   12.866   1.1436   1.8195   0.2639   2.2405   0.3442   1.2198   0.4109   14.931   1.1528   10.801   1.9755 4.130090 2.287223 
1 1 1    7   12   57 o   39.118   0.5404   15.730   0.3327   15.979   0.3716   14.724   0.7471   39.953   0.4650   38.283   0.9758 1.670490 1.080898 
1 1 1    7   12   58 o   12.106   1.5531   1.5631   0.3557   1.6701   0.4582   1.4008   0.5643   12.803   1.7893   11.409   2.5391 1.393816 3.106233 
1 1 1    7   12   59 o   24.134   0.8433   5.8816   0.4068   6.1708   0.5835   5.6082   0.5675   24.714   1.1806   23.555   1.2046 1.158501 1.686630 
1 1 1    7   12   60 o   33.524   0.5300   11.272   0.3507   11.158   0.4589   11.433   0.5436   33.333   0.6884   33.715   0.8062 -0.3820686 1.060073 
1 1 1    7   12   61 o   6.2033   1.5972   0.3475   0.2544   0.3580   0.3297   0.3322   0.3999   6.1334   2.1586   6.2733   2.3548 -0.1399007 3.194437 
1 1 1    7   12   62 o   13.116   1.0423   1.8789   0.2490   2.0871   0.3069   1.4786   0.4256   14.333   1.0707   11.899   1.7886 2.434415 2.084634 
1 1 1    7   12   63 o   18.437   0.6005   3.4818   0.2118   3.5915   0.2660   3.2918   0.3501   18.873   0.7046   18.001   0.9725 0.8717575 1.200942 
1 1 1    7   12   64 o   16.023   0.6430   2.6619   0.1902   2.7519   0.2308   2.4718   0.3355   16.507   0.6992   15.539   1.0794 0.9679375 1.286051 
1 1 1    7   12   65 o   10.324   0.8378   1.0684   0.1694   0.9281   0.2144   1.3012   0.2762   9.4707   1.1322   11.178   1.2354 -1.707463 1.675686 
1 1 1    7   12   66 o   5.4437   1.2951   0.2934   0.1627   0.2081   0.2023   0.4500   0.2741   4.6321   1.6845   6.2552   1.9676 -1.623070 2.590195 
1 1 1    7   12   67 o   8.5692   0.8914   0.7501   0.1477   0.6575   0.1827   0.9244   0.2508   7.8836   1.1586   9.2548   1.3550 -1.371271 1.782772 
1 1 1    7   12   68 o   8.0491   0.9373   0.7512   0.1373   0.8511   0.1747   0.5894   0.2223   9.0031   0.9700   7.0951   1.6042 1.907983 1.874629 
1 1 1    7   12   69 o   3.2954   1.0350  -0.0114   0.1330  -0.0077   0.1679  -0.0176   0.2177   3.1259   1.3785   3.4649   1.5443 -0.3390179 2.070034 
1 1 1    7   12   70 o   4.1027   1.0818   0.1780   0.1197   0.2261   0.1759   0.1366   0.1633   4.4138   1.5743   3.7915   1.4840 0.6222873 2.163507 
1 1 1    7   12   71 o   4.9524   1.0524   0.3123   0.1127   0.2768   0.1544   0.3528   0.1650   4.6657   1.4778   5.2392   1.4989 -0.5735412 2.104891 
1 1 1    7   12   72 o   2.4808   0.8151  -0.0731   0.0975  -0.0314   0.1458  -0.1069   0.1313   2.6859   1.2237   2.2757   1.0771 0.4101965 1.630166 
1 1 1    7   12   73 o   4.8936   0.8680   0.2956   0.0864   0.3663   0.1223   0.2251   0.1220   5.5518   1.1402   4.2353   1.3090 1.316456 1.735945 
1 1 1    7   12   74 o   3.3922   0.8851   0.1280   0.0797   0.1436   0.1127   0.1125   0.1128   3.5190   1.2595   3.2654   1.2438 0.2536201 1.770149 
1 1 1    7   12   75 o   2.9660   0.8259   0.0741   0.0745   0.0237   0.1063   0.1228   0.1045   2.6093   1.1236   3.3227   1.2108 -0.7133408 1.651863 
1 1 1    7   12   76 o   5.5671   0.5035   0.3302   0.0559   0.3446   0.0776   0.3147   0.0806   5.7082   0.6795   5.4261   0.7431 0.2821360 1.006969 
1 1 1    7   12   77 o   2.9110   0.7677   0.0858   0.0613   0.0431   0.1008   0.1109   0.0772   2.6861   1.1226   3.1359   1.0474 -0.4498415 1.535309 
1 1 1    7   12   78 o   3.5465   0.6764   0.1541   0.0521   0.0810   0.0850   0.1981   0.0660   2.8680   1.0837   4.2251   0.8096 -1.357047 1.352735 
1 1 1    7   12   79 o   4.6928   0.4194   0.2296   0.0391   0.2666   0.0565   0.1957   0.0541   5.0658   0.5581   4.3197   0.6262 0.7461467 0.8388366 
1 1 1    7   13    0 o  425.114   2.1933  1807.65   26.370  1807.65   26.370  1807.65   26.370  425.114   3.1018  425.114   3.1018 0.000000 0.000000 
1 1 1    7   13    1 o  297.527   1.8897  884.821   11.222  893.137   16.436  877.558   15.360  298.835   2.7500  296.220   2.5926 2.615662 3.779464 
1 1 1    7   13    2 o  720.874   3.8974  5198.86   56.186  5168.54   78.911  5230.04   80.020  718.744   5.4895  723.004   5.5338 -4.260010 7.794751 
1 1 1    7   13    3 o  154.557   2.1652  238.764   6.6861  242.120   9.7056  235.732   9.2239  155.589   3.1190  153.524   3.0041 2.065094 4.330417 
1 1 1    7   13    4 o  655.869   3.2499  4303.16   42.630  4294.49   60.143  4311.91   60.433  655.206   4.5896  656.533   4.6025 -1.326660 6.499795 
1 1 1    7   13    5 o  417.775   2.3643  1745.70   19.755  1747.92   27.960  1743.48   27.915  418.041   3.3442  417.510   3.3430 0.5316162 4.728523 
1 1 1    7   13    6 o  500.626   2.5900  2506.71   25.907  2503.37   35.851  2510.35   37.480  500.280   3.5831  500.972   3.7408 -0.6916504 5.179931 
1 1 1    7   13    7 o  430.071   2.2174  1849.77   19.071  1837.55   26.765  1862.37   27.181  428.628   3.1222  431.513   3.1495 -2.884979 4.434783 
1 1 1    7   13    8 o  612.333   3.0461  3750.82   37.305  3747.83   52.719  3753.81   52.795  612.089   4.3065  612.577   4.3092 -0.4876709 6.092245 
1 1 1    7   13    9 o  294.579   2.2942  865.808   13.491  901.119   19.832  835.398   18.405  300.155   3.3037  289.004   3.1842 11.15054 4.588400 
1 1 1    7   13   10 o  690.235   3.5733  4768.45   49.156  4745.74   72.523  4787.74   66.855  688.700   5.2652  691.771   4.8322 -3.071167 7.146517 
1 1 1    7   13   11 o  277.514   1.8371  768.916   10.114  780.535   15.365  760.033   13.435  279.358   2.7500  275.669   2.4367 3.688629 3.674255 
1 1 1    7   13   12 o  549.980   2.7550  3025.61   30.302  3044.28   43.138  3007.42   42.576  551.654   3.9099  548.306   3.8825 3.348511 5.510071 
1 1 1    7   13   13 o  345.889   1.8495  1196.58   12.794  1197.96   18.133  1195.21   18.054  346.088   2.6198  345.690   2.6113 0.3978882 3.698925 
1 1 1    7   13   14 o  701.328   3.6262  4925.25   50.730  4970.72   69.449  4873.24   74.281  704.818   4.9267  697.837   5.3222 6.980896 7.252479 
1 1 1    7   13   15 o  522.261   2.7531  2730.72   28.676  2757.57   39.217  2699.86   42.038  525.030   3.7347  519.492   4.0461 5.538513 5.506266 
1 1 1    7   13   16 f   99.062   2.0349   98.488   3.9303   96.631   6.2739   99.688   5.0424   98.288   3.1916   99.835   2.5253 -1.547478 4.069824 
1 1 1    7   13   17 o  276.668   1.9323  765.594   10.595  765.722   16.108  765.497   14.065  276.685   2.9110  276.652   2.5421 0.3311157E-01 3.864685 
1 1 1    7   13   18 o  265.510   1.6814  705.069   8.9285  706.488   12.622  703.647   12.631  265.778   2.3746  265.243   2.3811 0.5350037 3.362778 
1 1 1    7   13   19 o  174.178   1.6207  303.461   5.6451  297.423   7.9869  309.489   7.9798  172.446   2.3158  175.910   2.2682 -3.463882 3.241499 
1 1 1    7   13   20 o  287.692   1.7717  828.173   10.155  823.838   15.017  831.825   13.784  286.995   2.6162  288.388   2.3898 -1.392944 3.543396 
1 1 1    7   13   21 o  257.743   1.5771  663.860   8.1255  647.586   11.269  681.486   11.727  254.456   2.2143  261.031   2.2464 -6.574661 3.154228 
1 1 1    7   13   22 o  111.448   1.5276  124.215   3.4044  123.476   4.7717  124.982   4.8587  111.110   2.1473  111.785   2.1732 -0.6752777 3.055105 
1 1 1    7   13   23 o   87.541   2.0101   76.582   3.5126   83.400   5.0528   70.205   4.8865   91.309   2.7669   83.773   2.9165 7.535545 4.020155 
1 1 1    7   13   24 o  268.349   2.3218  720.954   12.099  722.481   15.377  718.472   19.602  268.738   2.8610  267.959   3.6577 0.7793579 4.643659 
1 1 1    7   13   25 o  126.450   2.2872  160.333   5.6917  157.994   8.8457  161.986   7.4353  125.655   3.5198  127.245   2.9216 -1.590240 4.574407 
1 1 1    7   13   26 o  148.737   1.5874  221.729   4.6961  225.695   6.3484  216.936   6.9788  150.211   2.1132  147.263   2.3695 2.948715 3.174886 
1 1 1    7   13   27 o  227.519   1.5384  517.588   6.9984  527.481   10.048  508.265   9.7535  229.629   2.1878  225.409   2.1635 4.220703 3.076874 
1 1 1    7   13   28 o   77.772   1.6215   60.528   2.5213   61.260   3.5362   59.770   3.5959   78.251   2.2595   77.293   2.3262 0.9584961 3.242909 
1 1 1    7   13   29 o  135.989   1.5516  184.740   4.2151  179.555   5.7953  190.564   6.1419  133.967   2.1630  138.011   2.2251 -4.043991 3.103174 
1 1 1    7   13   30 o  140.055   1.1978  196.394   3.3481  199.149   4.6049  193.304   4.8766  141.100   1.6318  139.011   1.7540 2.089111 2.395695 
1 1 1    7   13   31 o  151.019   1.1980  228.141   3.6182  227.237   5.0964  229.061   5.1377  150.717   1.6907  151.320   1.6976 -0.6034546 2.395902 
1 1 1    7   13   32 o  148.856   1.0874  221.481   3.2315  224.501   4.7279  218.834   4.4270  149.806   1.5780  147.906   1.4966 1.900330 2.174814 
1 1 1    7   13   33 o   64.694   1.1830   41.894   1.5284   42.293   2.1104   41.454   2.2163   65.019   1.6229   64.369   1.7216 0.6504135 2.365939 
1 1 1    7   13   34 o   15.140   3.2187   2.0334   1.2145   3.9010   1.7010   0.0913   1.7345   19.331   4.4829   10.949   4.6198 8.382057 6.437366 
1 1 1    7   13   35 o  146.629   0.9229  215.075   2.7064  216.920   3.8383  213.252   3.8166  147.254   1.3033  146.003   1.3070 1.250519 1.845772 
1 1 1    7   13   36 o  158.176   0.9802  250.105   3.0899  247.817   4.1879  252.837   4.5775  157.385   1.3305  158.965   1.4398 -1.579865 1.960386 
1 1 1    7   13   37 o   63.557   0.8870   40.413   1.1275   40.169   1.5918   40.658   1.5973   63.365   1.2561   63.749   1.2528 -0.3839302 1.774073 
1 1 1    7   13   38 o  151.161   0.8919  228.574   2.6961  226.397   3.7748  230.841   3.8521  150.427   1.2547  151.896   1.2680 -1.468658 1.783865 
1 1 1    7   13   39 o   52.449   0.8835   27.527   0.9267   27.098   1.3116   27.954   1.3096   52.041   1.2602   52.857   1.2388 -0.8165817 1.767080 
1 1 1    7   13   40 o   70.772   0.7284   50.090   1.0308   48.784   1.4430   51.452   1.4730   69.830   1.0332   71.715   1.0270 -1.884911 1.456797 
1 1 1    7   13   41 o   29.500   1.2269   8.7187   0.7232   8.5950   1.0411   8.8342   1.0053   29.296   1.7768   29.703   1.6922 -0.4068012 2.453728 
1 1 1    7   13   42 o   94.908   0.6818   90.102   1.2941   91.264   1.8452   88.978   1.8155   95.510   0.9660   94.306   0.9625 1.203468 1.363662 
1 1 1    7   13   43 o  101.604   0.6797  103.272   1.3810  104.162   1.9739  102.419   1.9328  102.032   0.9673  101.176   0.9552 0.8567810 1.359404 
1 1 1    7   13   44 o   83.664   0.6623   70.037   1.1037   70.018   1.6367   70.053   1.4946   83.651   0.9783   83.676   0.8931 -0.2507782E-01 1.324638 
1 1 1    7   13   45 o  102.713   0.6583  105.550   1.3522  104.702   1.8917  106.435   1.9334  102.292   0.9247  103.134   0.9373 -0.8421936 1.316660 
1 1 1    7   13   46 o   55.019   0.5704   30.155   0.6219   29.347   0.8208   31.243   0.9530   54.160   0.7577   55.878   0.8527 -1.717808 1.140763 
1 1 1    7   13   47 o  145.399   0.8381  211.837   2.4341  208.482   3.5138  214.932   3.3752  144.286   1.2177  146.512   1.1518 -2.225998 1.676139 
1 1 1    7   13   48 o   55.597   0.6661   30.883   0.7386   30.207   1.0032   31.684   1.0915   54.935   0.9131   56.259   0.9701 -1.323856 1.332198 
1 1 1    7   13   49 o   40.693   0.7247   16.536   0.5860   16.204   0.7819   16.962   0.8851   40.230   0.9718   41.156   1.0753 -0.9255905 1.449361 
1 1 1    7   13   50 o   58.130   0.6057   33.851   0.7006   34.058   0.9463   33.599   1.0423   58.331   0.8111   57.930   0.8997 0.4013290 1.211321 
1 1 1    7   13   51 o   80.860   0.6111   65.470   0.9867   65.516   1.3570   65.418   1.4373   80.893   0.8388   80.827   0.8891 0.6624603E-01 1.222298 
1 1 1    7   13   52 o   55.259   0.6411   30.529   0.6872   30.820   1.1201   30.354   0.8702   55.459   1.0099   55.059   0.7902 0.3992462 1.282284 
1 1 1    7   13   53 o   5.0517   1.6363  -0.3651   0.3711  -0.3775   0.4932  -0.3489   0.5633   4.8067   2.2130   5.2967   2.4110 -0.4899397 3.272676 
1 1 1    7   13   54 o   46.320   0.4707   21.479   0.4349   21.413   0.5934   21.555   0.6392   46.246   0.6416   46.395   0.6889 -0.1488380 0.9413401 
1 1 1    7   13   55 o   59.042   0.5653   34.995   0.6175   35.090   0.7440   34.785   1.1070   59.196   0.6284   58.888   0.9399 0.3078918 1.130638 
1 1 1    7   13   56 o   9.6878   1.1652   0.9651   0.2209   0.9341   0.3147   0.9953   0.3101   9.4552   1.7286   9.9204   1.5629 -0.4651384 2.330389 
1 1 1    7   13   57 o   5.4258   1.5568   0.1400   0.2264   0.1690   0.4841   0.1318   0.2562   6.1443   2.5010   4.7073   1.8544 1.436907 3.113534 
1 1 1    7   13   58 o   34.288   0.5960   11.814   0.4080   11.803   0.5600   11.827   0.5956   34.275   0.8168   34.300   0.8682 -0.2449417E-01 1.192039 
1 1 1    7   13   59 f   72.981   0.6080   53.632   0.8863   52.787   1.2817   54.405   1.2269   72.417   0.8849   73.546   0.8341 -1.128326 1.216060 
1 1 1    7   13   60 o   15.125   0.9737   2.3468   0.2888   2.4120   0.3764   2.2535   0.4501   15.413   1.2212   14.837   1.5169 0.5755749 1.947371 
1 1 1    7   13   61 o   9.5974   1.4104   0.9922   0.2596   0.9362   0.3419   1.0684   0.3989   9.3041   1.9031   9.8907   2.0820 -0.5866079 2.820738 
1 1 1    7   13   62 o   10.774   1.3227   1.4482   0.2491   1.9009   0.3150   0.6929   0.4070   13.646   1.1543   7.9012   2.3802 5.745012 2.645353 
1 1 1    7   13   63 o   20.845   0.5866   4.4421   0.2288   4.5184   0.2796   4.2874   0.3980   21.168   0.6603   20.522   0.9697 0.6460075 1.173218 
1 1 1    7   13   64 o   19.874   0.6079   4.0373   0.2122   4.0566   0.2474   3.9834   0.4128   20.049   0.6169   19.699   1.0477 0.3499985 1.215858 
1 1 1    7   13   65 o   13.667   0.7046   1.9140   0.1822   1.8873   0.2236   1.9667   0.3145   13.593   0.8226   13.741   1.1442 -0.1484661 1.409257 
1 1 1    7   13   66 o   12.321   0.7123   1.5860   0.1645   1.6009   0.2012   1.5559   0.2855   12.494   0.8054   12.147   1.1751 0.3467007 1.424610 
1 1 1    7   13   67 o   7.1731   1.1112   0.6334   0.1531   0.7448   0.1907   0.4309   0.2570   8.3664   1.1394   5.9797   1.9081 2.386733 2.222427 
1 1 1    7   13   68 o   3.6832   1.1297   0.0347   0.1518   0.0280   0.1972   0.0444   0.2377   3.5184   1.5231   3.8480   1.6689 -0.3295863 2.259433 
1 1 1    7   13   69 o   11.790   0.6313   1.4871   0.1410   1.5327   0.1757   1.4045   0.2365   12.156   0.7227   11.423   1.0353 0.7330770 1.262590 
1 1 1    7   13   70 o   3.9842   1.1503   0.1479   0.1481   0.2148   0.2036   0.0728   0.2159   4.3045   1.6630   3.6639   1.5899 0.6405659 2.300683 
1 1 1    7   13   71 o   3.4111   1.0224   0.0879   0.1233   0.0299   0.1799   0.1393   0.1693   3.1744   1.4098   3.6477   1.4811 -0.4732623 2.044787 
1 1 1    7   13   72 o   4.1646   0.8867   0.2128   0.0967   0.0221   0.1485   0.3529   0.1273   2.9382   1.2959   5.3911   1.2106 -2.452834 1.773389 
1 1 1    7   13   73 o   3.3030   0.9022   0.1067   0.0842   0.1572   0.1310   0.0712   0.1098   3.6617   1.3531   2.9443   1.1938 0.7174428 1.804399 
1 1 1    7   13   74 o   3.4266   0.8668   0.1318   0.0745   0.1532   0.1163   0.1168   0.0971   3.6058   1.2806   3.2474   1.1685 0.3584573 1.733583 
1 1 1    7   13   75 o   4.0367   0.8000   0.1957   0.0665   0.1925   0.1049   0.1978   0.0860   3.9728   1.2109   4.1007   1.0457 -0.1278567 1.599948 
1 1 1    7   13   76 o   6.8562   0.4088   0.5027   0.0540   0.4276   0.0844   0.5550   0.0703   6.3671   0.6626   7.3452   0.4788 -0.9781232 0.8175244 
1 1 1    7   13   77 o   3.4309   0.7342   0.1339   0.0541   0.1594   0.0843   0.1160   0.0706   3.6757   1.0773   3.1861   0.9979 0.4895840 1.468440 
1 1 1    7   13   78 o   2.0633   0.6425  -0.0094   0.0509   0.0169   0.0796  -0.0276   0.0661   2.2995   0.9808   1.8271   0.8302 0.4724201 1.284988 
1 1 1    7   14    0 o   66.130   2.1338   44.008   3.9732   44.008   3.9732   44.008   3.9732   66.130   3.0176   66.130   3.0176 0.000000 0.000000 
1 1 1    7   14    1 o  490.294   2.4879  2404.15   24.393  2423.69   34.824  2385.32   34.180  492.249   3.5372  488.338   3.4996 3.910828 4.975883 
1 1 1    7   14    2 o  221.111   1.7425  488.968   7.7053  487.833   10.940  490.086   10.855  220.856   2.4767  221.366   2.4518 -0.5096283 3.484960 
1 1 1    7   14    3 o   48.618   2.9120   23.809   2.8118   21.603   4.0933   25.780   3.8691   46.470   4.4042   50.767   3.8106 -4.297146 5.823937 
1 1 1    7   14    4 o  566.049   2.8325  3205.17   32.067  3202.65   45.326  3207.70   45.373  565.827   4.0053  566.272   4.0063 -0.4451294 5.665091 
1 1 1    7   14    5 o  484.230   2.4589  2345.38   23.813  2345.55   33.679  2345.21   33.675  484.248   3.4775  484.212   3.4773 0.3585815E-01 4.917738 
1 1 1    7   14    6 o  1132.43   5.5182 12839.06  124.963 12739.00  175.073 12942.98  178.424  1127.94   7.7607  1136.92   7.8468 -8.977905 11.03638 
1 1 1    7   14    7 o  654.876   3.2462  4289.62   42.508  4336.82   60.879  4244.71   59.380  658.388   4.6233  651.363   4.5581 7.024902 6.492444 
1 1 1    7   14    8 o  340.334   2.3787  1158.57   16.191  1162.34   22.918  1154.81   22.877  340.887   3.3616  339.781   3.3664 1.105652 4.757392 
1 1 1    7   14    9 o  345.662   1.8977  1195.21   13.109  1190.29   18.895  1199.78   18.203  344.975   2.7387  346.350   2.6278 -1.374908 3.795454 
1 1 1    7   14   10 o   74.007   2.0421   54.755   3.0176   55.228   4.4037   54.337   4.1433   74.307   2.9632   73.707   2.8107 0.6004105 4.084141 
1 1 1    7   14   11 o  638.115   3.1654  4073.96   40.397  4064.79   56.994  4083.22   57.266  637.394   4.4709  638.836   4.4821 -1.442383 6.330725 
1 1 1    7   14   12 o  158.025   1.3650  249.744   4.3141  249.510   6.0980  249.978   6.1040  157.951   1.9304  158.099   1.9304 -0.1482239 2.729984 
1 1 1    7   14   13 o  446.470   2.3971  1994.78   21.333  2004.22   29.046  1983.73   31.434  447.623   3.2445  445.317   3.5294 2.305634 4.794106 
1 1 1    7   14   14 o  484.590   2.5774  2350.25   24.895  2363.29   33.895  2334.99   36.685  486.057   3.4867  483.123   3.7967 2.933838 5.154809 
1 1 1    7   14   15 o  190.044   1.3714  361.212   5.2122  361.715   7.3348  360.698   7.4081  190.178   1.9284  189.911   1.9504 0.2677460 2.742781 
1 1 1    7   14   16 o  352.632   1.8760  1243.73   13.231  1240.06   18.676  1247.44   18.747  352.109   2.6521  353.155   2.6542 -1.045990 3.752068 
1 1 1    7   14   17 o  649.581   3.2131  4222.15   41.744  4217.69   58.982  4226.62   59.087  649.238   4.5424  649.924   4.5457 -0.6863403 6.426246 
1 1 1    7   14   18 o  322.500   1.7883  1040.43   11.532  1052.17   16.226  1028.45   16.395  324.339   2.5013  320.661   2.5564 3.677429 3.576543 
1 1 1    7   14   19 o  422.268   2.2679  1784.86   19.109  1801.00   26.218  1766.56   27.911  424.312   3.0895  420.225   3.3210 4.087372 4.535808 
1 1 1    7   14   20 o  177.368   2.1760  314.786   7.5748  314.299   11.916  315.117   9.8123  177.247   3.3615  177.490   2.7642 -0.2429504 4.352062 
1 1 1    7   14   21 o  114.932   2.0029  132.368   4.5930  128.199   6.6663  136.135   6.3371  113.204   2.9444  116.659   2.7161 -3.454369 4.005778 
1 1 1    7   14   22 o   98.654   2.2565   96.381   4.1411  100.056   7.4290   94.725   4.9879   99.996   3.7146   97.312   2.5628 2.684235 4.512945 
1 1 1    7   14   23 o  188.870   1.8307  356.733   6.8996  358.476   10.115  355.216   9.4355  189.300   2.6716  188.441   2.5036 0.8585052 3.661358 
1 1 1    7   14   24 o  218.031   1.6514  474.423   7.1325  467.753   9.4249  483.362   10.911  216.246   2.1792  219.816   2.4819 -3.569504 3.302859 
1 1 1    7   14   25 o  160.209   1.4939  256.071   4.7649  250.036   6.4055  263.549   7.1297  158.103   2.0257  162.315   2.1963 -4.212250 2.987842 
1 1 1    7   14   26 o   91.466   1.8100   83.702   3.2974   83.662   4.4647   83.750   4.8909   91.444   2.4412   91.487   2.6730 -0.4307556E-01 3.619982 
1 1 1    7   14   27 o  159.608   1.6035  255.070   5.1064  251.884   7.4592  257.879   7.0053  158.667   2.3506  160.550   2.1817 -1.882996 3.207021 
1 1 1    7   14   28 o  182.024   1.3260  331.600   4.8191  334.244   6.6408  328.659   7.0042  182.792   1.8165  181.255   1.9321 1.537750 2.651934 
1 1 1    7   14   29 o  124.303   1.2013  154.387   2.9847  160.543   4.3071  148.699   4.1399  126.685   1.6999  121.922   1.6978 4.762146 2.402526 
1 1 1    7   14   30 o  262.340   1.5539  688.644   8.1527  693.828   11.565  683.523   11.495  263.321   2.1960  261.358   2.1990 1.962891 3.107752 
1 1 1    7   14   31 o   89.281   1.4721   79.859   2.6246   81.882   3.6415   77.673   3.7864   90.461   2.0128   88.101   2.1489 2.359825 2.944294 
1 1 1    7   14   32 o   45.250   1.6786   20.470   1.5182   21.307   2.1930   19.701   2.1038   46.137   2.3766   44.364   2.3711 1.772701 3.357130 
1 1 1    7   14   33 o  144.794   1.0140  209.782   2.9355  207.904   4.1949  211.583   4.1092  144.159   1.4549  145.430   1.4128 -1.271393 2.027997 
1 1 1    7   14   34 o   95.737   1.0498   91.388   1.9842   93.640   3.0787   89.787   2.5951   96.739   1.5912   94.735   1.3697 2.003769 2.099524 
1 1 1    7   14   35 o   40.860   1.4380   16.725   1.1715   16.852   1.5982   16.578   1.7221   41.030   1.9477   40.691   2.1160 0.3382149 2.875930 
1 1 1    7   14   36 o  184.014   1.1289  339.229   4.1444  344.409   5.6902  333.376   6.0482  185.518   1.5336  182.511   1.6569 3.006210 2.257739 
1 1 1    7   14   37 f  114.831   0.8976  131.427   2.0416  135.473   3.1312  128.435   2.6928  116.359   1.3455  113.303   1.1883 3.055771 1.795110 
1 1 1    7   14   38 o  135.523   0.8502  183.657   2.3010  185.656   3.3541  181.880   3.1627  136.217   1.2311  134.829   1.1728 1.388824 1.700372 
1 1 1    7   14   39 o  105.440   0.7642  111.099   1.6099  114.083   2.3388  108.412   2.2194  106.783   1.0951  104.096   1.0660 2.686523 1.528311 
1 1 1    7   14   40 o  143.761   0.8607  206.783   2.4743  208.503   3.5338  205.128   3.4655  144.347   1.2240  143.175   1.2102 1.171707 1.721332 
1 1 1    7   14   41 f  103.438   0.7242  107.053   1.4982  106.372   2.1217  107.731   2.1158  103.109   1.0289  103.766   1.0195 -0.6573181 1.448419 
1 1 1    7   14   42 o  107.839   0.7226  116.355   1.5584  114.928   2.1940  117.807   2.2139  107.172   1.0236  108.506   1.0202 -1.334206 1.445135 
1 1 1    7   14   43 o  152.020   0.8682  231.321   2.6396  230.100   3.7247  232.554   3.7414  151.617   1.2283  152.423   1.2273 -0.8065186 1.736393 
1 1 1    7   14   44 o   36.442   0.8646   13.286   0.6289   13.427   0.9201   13.163   0.8617   36.621   1.2562   36.262   1.1882 0.3595428 1.729115 
1 1 1    7   14   45 o   45.873   0.6810   21.025   0.6242   21.878   0.9070   20.257   0.8604   46.756   0.9699   44.991   0.9562 1.764820 1.362022 
1 1 1    7   14   46 o   78.567   0.5863   61.712   0.9206   63.195   1.3325   60.358   1.2733   79.468   0.8384   77.665   0.8198 1.803207 1.172557 
1 1 1    7   14   47 o   42.858   0.5399   18.381   0.4571   18.387   0.6014   18.374   0.7034   42.868   0.7015   42.849   0.8208 0.1900482E-01 1.079747 
1 1 1    7   14   48 o   43.231   0.4874   18.724   0.4194   18.954   0.5675   18.448   0.6224   43.525   0.6519   42.938   0.7248 0.5868301 0.9748512 
1 1 1    7   14   49 o   66.335   0.4779   44.033   0.6340   44.082   0.8932   43.984   0.9001   66.372   0.6729   66.298   0.6788 0.7448578E-01 0.9558088 
1 1 1    7   14   50 o   32.994   0.7642   10.915   0.5028   11.015   0.6874   10.800   0.7375   33.159   1.0366   32.829   1.1232 0.3300209 1.528399 
1 1 1    7   14   51 o   7.9589   2.2231   0.2606   0.5127   0.7125   0.8604   0.0117   0.6384   9.3705   3.4665   6.5472   2.7844 2.823324 4.446265 
1 1 1    7   14   52 o   40.333   0.5519   16.289   0.4451   16.718   0.6338   15.872   0.6253   40.858   0.7756   39.809   0.7854 1.048801 1.103851 
1 1 1    7   14   53 o   20.191   0.8552   4.1009   0.3444   4.1953   0.4728   3.9943   0.5025   20.442   1.1564   19.940   1.2601 0.5027752 1.710323 
1 1 1    7   14   54 o   30.759   0.7184   9.5105   0.3713   9.5247   0.4231   9.4628   0.7747   30.838   0.6860   30.680   1.2626 0.1579704 1.436886 
1 1 1    7   14   55 o   20.081   0.5846   4.0188   0.2339   4.3502   0.3496   3.7501   0.3148   20.825   0.8394   19.337   0.8139 1.487898 1.169153 
1 1 1    7   14   56 o   19.119   0.4281   3.5204   0.1524   4.0499   0.2789   3.2949   0.1820   20.099   0.6939   18.140   0.5017 1.958941 0.8562797 
1 1 1    7   14   57 o   26.538   0.7663   7.1248   0.4042   7.3798   0.5479   6.8204   0.5985   27.074   1.0119   26.002   1.1510 1.072262 1.532538 
1 1 1    7   14   58 o   12.304   1.4770   1.5689   0.3382   1.5191   0.4175   1.6639   0.5767   12.182   1.7135   12.427   2.4063 -0.2450390 2.954010 
1 1 1    7   14   59 o   5.6495   1.7081   0.0296   0.3433   0.0781   0.4760  -0.0229   0.4955   5.7418   2.4212   5.5572   2.4100 0.1846499 3.416181 
1 1 1    7   14   60 o   10.119   1.6518   1.1184   0.3221   1.0622   0.4130   1.2057   0.5147   9.8503   2.1555   10.388   2.5034 -0.5375528 3.303559 
1 1 1    7   14   61 o   28.080   0.7092   8.0149   0.3968   7.8342   0.5831   8.1706   0.5415   27.765   1.0501   28.394   0.9535 -0.6297874 1.418436 
1 1 1    7   14   62 o   19.402   0.8812   3.8852   0.3283   3.9259   0.4122   3.8147   0.5430   19.618   1.0505   19.185   1.4151 0.4327221 1.762443 
1 1 1    7   14   63 o   36.513   0.4960   13.506   0.3590   13.715   0.4793   13.239   0.5419   36.863   0.6502   36.163   0.7493 0.7004318 0.9920308 
1 1 1    7   14   64 o   5.3366   1.4608   0.2370   0.2309   0.3702   0.3091   0.0685   0.3474   5.8995   2.0886   4.7737   2.0429 1.125737 2.921532 
1 1 1    7   14   65 o   4.3194   1.3466  -0.0245   0.2306  -0.1333   0.3254   0.0852   0.3268   3.9820   1.8182   4.6568   1.9867 -0.6748075 2.693117 
1 1 1    7   14   66 f   4.0042   1.2469  -0.0232   0.1998  -0.1714   0.2880   0.1145   0.2775   3.5751   1.6631   4.4333   1.8582 -0.8581741 2.493758 
1 1 1    7   14   67 o   4.9587   1.3009   0.2629   0.1768   0.1571   0.2561   0.3592   0.2445   4.4386   1.8151   5.4788   1.8640 -1.040191 2.601726 
1 1 1    7   14   68 o   6.6190   1.0219   0.5113   0.1314   0.5538   0.1907   0.4728   0.1815   6.8964   1.4304   6.3416   1.4599 0.5547366 2.043881 
1 1 1    7   14   69 o   5.2753   0.9403   0.3092   0.1070   0.1447   0.1402   0.5382   0.1655   3.7309   1.3955   6.8198   1.2606 -3.088902 1.880614 
1 1 1    7   14   70 o   3.5920   0.9794   0.1354   0.0988   0.1119   0.1310   0.1664   0.1504   3.3729   1.3271   3.8111   1.4407 -0.4381702 1.958741 
1 1 1    7   14   71 o   3.5990   0.9680   0.1471   0.0977   0.1739   0.1288   0.1108   0.1498   3.7884   1.3477   3.4095   1.3900 0.3788989 1.936067 
1 1 1    7   14   72 o   6.6652   0.6433   0.5007   0.0802   0.6519   0.1142   0.3537   0.1126   7.8180   0.7303   5.5124   1.0593 2.305555 1.286628 
1 1 1    7   14   73 o   2.7420   0.8050   0.0405   0.0749   0.0909   0.1060  -0.0096   0.1058   3.0659   1.1967   2.4181   1.0771 0.6478117 1.610057 
1 1 1    7   14   74 o   3.7839   0.7872   0.1703   0.0634   0.1732   0.0931   0.1678   0.0867   3.8058   1.1365   3.7621   1.0894 0.4364157E-01 1.574322 
1 1 1    7   14   75 o   5.1928   0.5418   0.2863   0.0559   0.3374   0.0835   0.2449   0.0752   5.6185   0.7429   4.7671   0.7888 0.8513961 1.083578 
1 1 1    7   14   76 o   7.3238   0.3411   0.5551   0.0483   0.5388   0.0784   0.5651   0.0613   7.2086   0.5439   7.4390   0.4119 -0.2304473 0.6822740 
1 1 1    7   14   77 o   2.5134   0.6722   0.0580   0.0462   0.0599   0.0680   0.0563   0.0630   2.5518   0.9676   2.4750   0.9332 0.7681823E-01 1.344330 
1 1 1    7   14   78 o   2.8819   0.7581   0.0838   0.0568   0.0866   0.0699   0.0784   0.0971   2.8461   0.9949   2.9176   1.1441 -0.7150412E-01 1.516223 
1 1 1    7   15    0 o  399.272   2.0861  1594.61   23.556  1594.61   23.556  1594.61   23.556  399.272   2.9502  399.272   2.9502 0.000000 0.000000 
1 1 1    7   15    1 o  112.338   1.5656  126.455   3.5109  132.749   4.9052  119.844   5.0273  115.210   2.1288  109.466   2.2963 5.743927 3.131247 
1 1 1    7   15    2 o  195.093   1.8298  380.941   7.1316  374.467   10.284  386.937   9.8979  193.495   2.6576  196.692   2.5161 -3.196945 3.659689 
1 1 1    7   15    3 o  429.237   2.2656  1842.59   19.425  1849.28   28.216  1836.56   26.782  429.975   3.2811  428.499   3.1251 1.475555 4.531234 
1 1 1    7   15    4 o  457.656   2.6261  2094.02   23.987  2113.43   35.149  2077.10   32.816  459.635   3.8235  455.678   3.6008 3.957855 5.252152 
1 1 1    7   15    5 o  592.625   2.9555  3513.34   35.027  3534.15   49.892  3493.12   49.188  594.354   4.1971  590.895   4.1622 3.458496 5.910969 
1 1 1    7   15    6 o  282.461   1.6193  797.890   9.1474  792.725   12.849  803.197   13.025  281.535   2.2820  283.388   2.2982 -1.853271 3.238667 
1 1 1    7   15    7 o  281.918   1.6187  794.889   9.1267  794.854   12.938  794.923   12.876  281.912   2.2947  281.924   2.2836 -0.1239014E-01 3.237407 
1 1 1    7   15    8 o  167.490   1.5591  280.849   5.1992  277.456   7.7029  283.689   7.0463  166.558   2.3124  168.421   2.0919 -1.862564 3.118176 
1 1 1    7   15    9 o  395.625   2.1656  1566.51   17.078  1554.02   25.149  1577.19   23.265  394.157   3.1903  397.092   2.9295 -2.935059 4.331218 
1 1 1    7   15   10 o  497.711   2.5737  2474.76   25.550  2520.96   37.700  2435.52   34.746  501.996   3.7550  493.427   3.5209 8.568451 5.147460 
1 1 1    7   15   11 o  589.685   2.9393  3478.42   34.661  3508.84   49.500  3449.15   48.549  592.213   4.1793  587.158   4.1342 5.055359 5.878624 
1 1 1    7   15   12 o  166.918   1.9108  278.920   6.1870  277.654   10.047  279.693   7.8525  166.608   3.0152  167.227   2.3478 -0.6192474 3.821514 
1 1 1    7   15   13 o  221.014   1.8576  486.158   8.0350  477.194   10.302  500.080   12.838  218.430   2.3582  223.598   2.8708 -5.168076 3.715221 
1 1 1    7   15   14 o  710.103   3.4998  5046.11   49.705  5056.22   70.454  5036.10   70.133  710.810   4.9559  709.396   4.9431 1.414551 6.999687 
1 1 1    7   15   15 o  325.331   1.8150  1058.90   11.800  1051.36   17.008  1065.90   16.383  324.213   2.6230  326.449   2.5093 -2.236023 3.630032 
1 1 1    7   15   16 o  290.679   1.7831  845.102   10.365  846.478   14.782  843.771   14.537  290.911   2.5406  290.447   2.5025 0.4645386 3.566171 
1 1 1    7   15   17 o  332.525   1.9999  1106.47   13.290  1094.03   19.106  1118.13   18.499  330.711   2.8886  334.338   2.7665 -3.626617 3.999749 
1 1 1    7   15   18 o  448.478   2.4954  2012.33   22.382  2011.00   31.724  2013.64   31.584  448.330   3.5380  448.625   3.5201 -0.2948303 4.990807 
1 1 1    7   15   19 o   71.826   2.3090   51.409   3.2888   53.135   5.0233   50.114   4.3511   72.875   3.4465   70.777   3.0738 2.098015 4.618077 
1 1 1    7   15   20 o   90.757   2.0404   82.213   3.6943   79.905   5.0221   84.936   5.4537   89.372   2.8097   92.141   2.9594 -2.768791 4.080739 
1 1 1    7   15   21 o  267.447   1.6615  715.484   8.8869  715.438   12.626  715.528   12.511  267.438   2.3605  267.456   2.3389 -0.1754761E-01 3.322994 
1 1 1    7   15   22 o  318.980   1.9787  1017.45   12.534  1022.08   18.902  1013.82   16.746  319.618   2.9570  318.341   2.6301 1.276581 3.957457 
1 1 1    7   15   23 o  317.900   1.8515  1010.73   11.768  997.943   16.402  1024.30   16.894  315.830   2.5966  319.970   2.6399 -4.140564 3.702914 
1 1 1    7   15   24 o  316.867   1.7953  1004.23   11.357  999.026   15.575  1010.14   16.595  315.995   2.4644  317.739   2.6114 -1.743408 3.590637 
1 1 1    7   15   25 o  386.386   1.9719  1494.01   15.238  1499.59   21.607  1488.48   21.494  387.104   2.7909  385.668   2.7866 1.435577 3.943836 
1 1 1    7   15   26 o   33.323   2.7494   11.214   1.8106   11.842   2.4242   10.423   2.7229   34.390   3.5245   32.256   4.2208 2.134007 5.498807 
1 1 1    7   15   27 o  142.790   1.1541  203.990   3.2949  205.960   4.6187  201.949   4.7017  143.493   1.6094  142.088   1.6545 1.405060 2.308138 
1 1 1    7   15   28 o  144.502   1.1149  208.883   3.2218  209.622   4.5269  208.126   4.5863  144.761   1.5636  144.243   1.5898 0.5181732 2.229840 
1 1 1    7   15   29 o  160.046   1.1140  255.988   3.5637  263.856   5.1457  248.736   4.9402  162.407   1.5842  157.685   1.5665 4.721359 2.227902 
1 1 1    7   15   30 o  259.128   1.4874  672.134   7.7064  662.926   10.988  681.047   10.811  257.378   2.1346  260.878   2.0720 -3.499390 2.974897 
1 1 1    7   15   31 o   85.582   1.0753   73.240   1.8397   76.297   2.6302   70.312   2.5741   87.330   1.5059   83.835   1.5352 3.495285 2.150501 
1 1 1    7   15   32 o  197.051   1.3844  386.002   5.3231  400.279   8.5928  377.111   6.7809  199.971   2.1485  194.130   1.7465 5.841003 2.768808 
1 1 1    7   15   33 o  228.884   1.5191  524.812   6.9192  521.172   10.296  527.810   9.3434  228.147   2.2565  229.622   2.0345 -1.475632 3.038265 
1 1 1    7   15   34 o   90.485   1.2289   81.958   2.2236   80.888   3.1604   83.007   3.1292   89.899   1.7578   91.071   1.7180 -1.171822 2.457896 
1 1 1    7   15   35 o  119.656   0.9587  142.894   2.2837  146.881   3.4174  139.676   3.0699  121.158   1.4103  118.154   1.2991 3.003677 1.917447 
1 1 1    7   15   36 o   48.194   1.1455   23.271   1.0978   23.483   1.4794   23.012   1.6377   48.440   1.5270   47.947   1.7078 0.4928474 2.290946 
1 1 1    7   15   37 o  166.847   1.0336  278.586   3.4488  280.454   4.9106  276.768   4.8448  167.399   1.4668  166.296   1.4567 1.102829 2.067195 
1 1 1    7   15   38 o   55.937   1.0703   31.401   1.1943   29.586   1.7168   33.103   1.6624   54.364   1.5790   57.509   1.4454 -3.144936 2.140619 
1 1 1    7   15   39 f   78.229   0.7883   61.251   1.2329   60.505   1.7632   61.964   1.7246   77.762   1.1337   78.696   1.0957 -0.9339294 1.576666 
1 1 1    7   15   40 o   47.145   0.9456   22.226   0.8910   22.803   1.2896   21.698   1.2324   47.730   1.3510   46.560   1.3234 1.170643 1.891177 
1 1 1    7   15   41 o   60.854   0.7463   37.076   0.9077   36.349   1.2993   37.770   1.2686   60.270   1.0779   61.438   1.0324 -1.167866 1.492561 
1 1 1    7   15   42 o  105.759   0.7429  111.931   1.5713  110.902   2.2205  112.964   2.2239  105.272   1.0547  106.247   1.0466 -0.9747467 1.485798 
1 1 1    7   15   43 o   27.445   1.1618   7.5376   0.6369   7.7339   0.9281   7.3629   0.8757   27.781   1.6703   27.109   1.6152 0.6727180 2.323536 
1 1 1    7   15   44 o   63.193   0.6482   39.955   0.8189   40.184   1.1778   39.740   1.1394   63.368   0.9293   63.019   0.9040 0.3493271 1.296476 
1 1 1    7   15   45 o   72.238   0.6212   52.224   0.8971   52.143   1.2871   52.300   1.2512   72.183   0.8915   72.292   0.8653 -0.1096649 1.242437 
1 1 1    7   15   46 o   72.681   0.5991   52.846   0.8703   53.391   1.2579   52.346   1.2052   73.039   0.8611   72.323   0.8332 0.7168503 1.198254 
1 1 1    7   15   47 o   23.276   1.0021   5.4788   0.4623   4.9159   0.6767   5.9716   0.6331   22.140   1.5281   24.412   1.2968 -2.271612 2.004218 
1 1 1    7   15   48 o   33.603   0.6753   11.275   0.4507   11.572   0.6821   11.045   0.6005   33.992   1.0034   33.215   0.9039 0.7773705 1.350523 
1 1 1    7   15   49 o   42.365   0.4775   18.008   0.4024   18.459   0.5458   17.471   0.5958   42.949   0.6354   41.781   0.7130 1.168716 0.9549977 
1 1 1    7   15   50 o   73.215   0.5467   53.819   0.7946   52.328   1.1897   55.020   1.0678   72.291   0.8229   74.139   0.7201 -1.847511 1.093452 
1 1 1    7   15   51 o   40.092   0.3868   16.158   0.3013   16.401   0.3846   15.773   0.4847   40.486   0.4750   39.697   0.6105 0.7896805 0.7735438 
1 1 1    7   15   52 o   28.600   0.6705   8.2082   0.3832   8.4685   0.5369   7.9379   0.5472   29.065   0.9236   28.136   0.9723 0.9290695 1.341089 
1 1 1    7   15   53 o   40.777   0.5139   16.492   0.4097   15.913   0.5226   17.416   0.6600   39.863   0.6554   41.690   0.7916 -1.827717 1.027701 
1 1 1    7   15   54 o   25.835   0.5512   6.6804   0.2846   6.4198   0.3924   6.9695   0.4133   25.305   0.7753   26.365   0.7838 -1.060305 1.102445 
1 1 1    7   15   55 o   31.851   0.3931   10.168   0.2486   10.102   0.3743   10.219   0.3325   31.756   0.5893   31.945   0.5205 -0.1892014 0.7862619 
1 1 1    7   15   56 o   29.536   0.2803   8.7268   0.1546   8.7478   0.2731   8.7169   0.1875   29.557   0.4620   29.515   0.3176 0.4168129E-01 0.5606622 
1 1 1    7   15   57 o   23.711   0.6425   5.7976   0.1299   5.5050   0.5853   5.8127   0.1333   23.320   1.2550   24.102   0.2764 -0.7826958 1.285053 
1 1 1    7   15   58 o   27.029   0.7104   7.3255   0.3794   7.0726   0.4958   7.6828   0.5894   26.487   0.9360   27.572   1.0688 -1.085207 1.420702 
1 1 1    7   15   59 o   21.203   0.8242   4.5731   0.3491   4.7564   0.4894   4.3832   0.4982   21.646   1.1305   20.759   1.1998 0.8862782 1.648496 
1 1 1    7   15   60 o   6.3097   1.5780   0.3636   0.2687   0.5857   0.3533   0.0590   0.4138   7.3380   2.2194   5.2815   2.2438 2.056465 3.155977 
1 1 1    7   15   61 o   14.516   0.9627   2.1333   0.2759   1.9312   0.3568   2.4335   0.4349   13.697   1.3026   15.335   1.4179 -1.638311 1.925416 
1 1 1    7   15   62 o   10.996   1.3523   1.3920   0.2591   1.5048   0.3116   1.1394   0.4663   12.060   1.2920   9.9315   2.3761 2.128134 2.704674 
1 1 1    7   15   63 o   12.349   0.9085   1.5715   0.2199   1.4825   0.2810   1.7119   0.3532   11.949   1.1760   12.749   1.3851 -0.8004837 1.816957 
1 1 1    7   15   64 o   8.2498   1.0572   0.7710   0.1639   0.8753   0.2129   0.6193   0.2567   9.1455   1.1642   7.3541   1.7650 1.791398 2.114366 
1 1 1    7   15   65 o   12.839   0.6005   1.7159   0.1501   1.7780   0.1937   1.6227   0.2374   13.181   0.7349   12.496   0.9500 0.6843138 1.201078 
1 1 1    7   15   66 o   4.4433   1.1567   0.1980   0.1343   0.1657   0.1767   0.2421   0.2067   4.1526   1.5638   4.7341   1.7046 -0.5815077 2.313308 
1 1 1    7   15   67 o   9.1743   0.6676   0.8733   0.1208   0.7999   0.1561   0.9831   0.1908   8.7268   0.8941   9.6218   0.9917 -0.8949623 1.335265 
1 1 1    7   15   68 o   10.950   0.5295   1.2223   0.1114   1.1511   0.1378   1.3565   0.1892   10.556   0.6529   11.345   0.8338 -0.7891903 1.058963 
1 1 1    7   15   69 o   7.8349   0.6633   0.6760   0.1024   0.7263   0.1375   0.6134   0.1533   8.2328   0.8351   7.4370   1.0307 0.7958283 1.326509 
1 1 1    7   15   70 o   2.9420   0.8690   0.0309   0.0944   0.1348   0.1266  -0.0990   0.1416   3.4831   1.3204   2.4008   1.1301 1.082271 1.737995 
1 1 1    7   15   71 o   3.1582   0.8992   0.0877   0.0884   0.0527   0.1250   0.1227   0.1250   2.9296   1.2383   3.3868   1.3041 -0.4572620 1.798305 
1 1 1    7   15   72 o   4.1047   0.8864   0.2089   0.0800   0.2289   0.1091   0.1858   0.1176   4.3207   1.2130   3.8887   1.2929 0.4320734 1.772823 
1 1 1    7   15   73 o   3.5272   0.8234   0.1452   0.0682   0.1749   0.0977   0.1170   0.0953   3.8112   1.1702   3.2432   1.1586 0.5680754 1.646726 
1 1 1    7   15   74 o   2.7236   0.7637   0.0618   0.0620   0.0726   0.0899   0.0520   0.0855   2.8245   1.1023   2.6227   1.0574 0.2017667 1.527493 
1 1 1    7   15   75 o   2.7439   0.7277   0.0690   0.0553   0.1033   0.0800   0.0377   0.0765   3.0619   1.0649   2.4258   0.9921 0.6361511 1.455419 
1 1 1    7   15   76 o   2.3734   0.6747   0.0386   0.0498   0.0167   0.0738   0.0568   0.0674   2.2315   0.9479   2.5153   0.9605 -0.2838573 1.349491 
1 1 1    7   15   77 o   2.0884   0.6212   0.0130   0.0444   0.0352   0.0653  -0.0061   0.0606   2.2886   0.9237   1.8882   0.8309 0.4003720 1.242403 
1 1 1    7   16    0 o  249.834   1.8647  624.439   13.173  624.439   13.173  624.439   13.173  249.834   2.6371  249.834   2.6371 0.000000 0.000000 
1 1 1    7   16    1 f  423.499   2.6816  1793.93   22.710  1777.98   31.805  1810.52   32.437  421.580   3.7722  425.419   3.8123 -3.838928 5.363132 
1 1 1    7   16    2 o  106.932   2.1150  114.322   4.5223  111.864   6.3147  116.910   6.4795  105.753   2.9856  108.112   2.9967 -2.358597 4.230098 
1 1 1    7   16    3 o  101.704   1.8155  102.812   3.6334  106.968   5.7212  100.002   4.7038  103.415   2.7661   99.994   2.3520 3.421356 3.630910 
1 1 1    7   16    4 o  161.106   1.6548  259.572   5.3132  259.385   7.2170  259.794   7.8510  161.043   2.2407  161.168   2.4356 -0.1247711 3.309551 
1 1 1    7   16    5 o  205.198   1.5976  421.252   6.5473  423.699   9.0397  418.552   9.4958  205.826   2.1960  204.570   2.3209 1.255768 3.195120 
1 1 1    7   16    6 o  305.858   1.9757  936.836   12.041  949.876   16.407  921.612   17.728  308.170   2.6620  303.545   2.9201 4.625580 3.951390 
1 1 1    7   16    7 o  158.766   1.5771  252.172   4.9987  253.310   6.8728  250.894   7.2836  159.147   2.1593  158.385   2.2993 0.7621307 3.154254 
1 1 1    7   16    8 o  326.070   1.8666  1064.73   12.153  1036.32   17.553  1090.88   16.842  321.885   2.7267  330.255   2.5498 -8.369598 3.733144 
1 1 1    7   16    9 o  352.501   1.9789  1243.99   13.910  1227.38   20.398  1258.42   19.019  350.297   2.9116  354.705   2.6809 -4.408356 3.957856 
1 1 1    7   16   10 o  335.246   1.9925  1124.12   13.359  1131.75   18.969  1116.61   18.818  336.374   2.8196  334.117   2.8161 2.257111 3.985047 
1 1 1    7   16   11 o  507.975   2.5627  2581.32   26.034  2568.08   36.614  2594.85   37.026  506.659   3.6133  509.292   3.6350 -2.633087 5.125343 
1 1 1    7   16   12 o  620.115   3.5721  3850.55   44.084  3868.33   59.542  3828.97   65.585  621.726   4.7884  618.503   5.3019 3.223328 7.144172 
1 1 1    7   16   13 o  196.614   2.0925  382.639   8.0699  406.811   12.895  367.077   10.346  201.660   3.1972  191.568   2.7005 10.09145 4.185043 
1 1 1    7   16   14 o  462.863   2.7923  2141.64   25.765  2168.03   38.110  2119.42   34.968  465.477   4.0937  460.249   3.7988 5.228485 5.584692 
1 1 1    7   16   15 o  189.377   1.4690  358.707   5.5635  353.807   7.8619  363.622   7.8741  188.081   2.0900  190.673   2.0648 -2.591400 2.937960 
1 1 1    7   16   16 o  490.992   2.7090  2411.69   26.596  2386.01   37.158  2438.67   38.085  488.315   3.8047  493.670   3.8574 -5.354584 5.418015 
1 1 1    7   16   17 f  102.484   1.6866  105.022   3.4488  104.554   4.7122  105.561   5.0612  102.239   2.3045  102.728   2.4634 -0.4888611 3.373281 
1 1 1    7   16   18 o  160.448   1.4089  257.445   4.5203  255.260   6.3259  259.725   6.4617  159.753   1.9799  161.144   2.0050 -1.390625 2.817769 
1 1 1    7   16   19 o  280.920   1.7167  789.053   9.6423  775.491   13.434  803.464   13.848  278.432   2.4124  283.408   2.4431 -4.976044 3.433444 
1 1 1    7   16   20 o  226.153   1.3996  511.374   6.3238  515.882   9.1711  507.287   8.7316  227.102   2.0191  225.204   1.9386 1.897675 2.799119 
1 1 1    7   16   21 o  208.493   1.4131  434.811   5.8801  434.892   8.5989  434.740   8.0588  208.509   2.0620  208.477   1.9328 0.3265381E-01 2.826210 
1 1 1    7   16   22 f  223.814   1.4857  501.017   6.6431  503.090   9.6330  499.138   9.1735  224.253   2.1478  223.374   2.0534 0.8788605 2.971426 
1 1 1    7   16   23 o  209.152   1.2780  437.589   5.3458  438.857   7.5323  436.301   7.5882  209.457   1.7980  208.846   1.8167 0.6115570 2.556051 
1 1 1    7   16   24 o  190.799   1.2897  364.213   4.9136  365.016   6.7662  363.318   7.1472  191.024   1.7710  190.575   1.8752 0.4485931 2.579304 
1 1 1    7   16   25 o  237.373   1.6887  563.537   7.9864  560.742   10.818  566.884   11.840  236.733   2.2848  238.014   2.4873 -1.280457 3.377421 
1 1 1    7   16   26 o  274.892   1.5404  755.988   8.4680  749.534   11.866  762.685   12.088  273.697   2.1678  276.086   2.1891 -2.388977 3.080843 
1 1 1    7   16   27 o   97.424   1.1083   94.892   2.1585   98.792   3.0908   91.179   3.0158   99.377   1.5551   95.471   1.5794 3.906509 2.216513 
1 1 1    7   16   28 o  173.990   1.1299  302.220   3.9255  313.444   5.7518  292.433   5.3708  177.007   1.6247  170.974   1.5707 6.033005 2.259808 
1 1 1    7   16   29 o   72.342   1.1417   52.362   1.6516   52.767   2.3241   51.948   2.3475   72.625   1.6001   72.059   1.6289 0.5660782 2.283304 
1 1 1    7   16   30 o  134.450   1.2307  180.932   3.3062  179.545   4.7700  182.215   4.5866  133.952   1.7805  134.948   1.6994 -0.9960480 2.461316 
1 1 1    7   16   31 o  138.854   1.0924  192.886   3.0320  193.650   4.3653  192.174   4.2145  139.118   1.5689  138.589   1.5205 0.5289459 2.184831 
1 1 1    7   16   32 o  158.241   1.1278  250.305   3.5652  255.834   5.1898  245.364   4.9060  159.892   1.6229  156.590   1.5665 3.302094 2.255613 
1 1 1    7   16   33 f  141.889   1.2510  200.969   3.4375  203.651   5.6311  199.376   4.3400  142.625   1.9741  141.152   1.5374 1.473450 2.502098 
1 1 1    7   16   34 o   87.112   0.9838   75.929   1.7139   76.079   2.4425   75.784   2.4056   87.196   1.4006   87.027   1.3821 0.1685410 1.967689 
1 1 1    7   16   35 o  152.718   1.1115  233.643   3.3903  238.152   4.7011  228.755   4.8940  154.259   1.5238  151.177   1.6186 3.081818 2.223024 
1 1 1    7   16   36 o  126.097   1.0801  158.103   2.6969  152.111   3.5432  166.355   4.1583  123.282   1.4370  128.911   1.6129 -5.629097 2.160179 
1 1 1    7   16   37 o  172.545   1.2721  298.542   4.3637  301.968   5.8773  294.335   6.5141  173.663   1.6921  171.426   1.9000 2.236954 2.544250 
1 1 1    7   16   38 o  178.741   1.2049  319.896   4.3067  321.788   6.1425  318.066   6.0401  179.260   1.7133  178.223   1.6945 1.037140 2.409725 
1 1 1    7   16   39 o   82.815   0.8106   68.719   1.3230   69.156   1.7321   68.109   2.0496   83.136   1.0417   82.494   1.2423 0.6418152 1.621254 
1 1 1    7   16   40 o   12.605   2.7250   1.6020   0.7516   1.7673   1.0738   1.4431   1.0524   13.124   3.8455   12.087   3.8618 1.037459 5.449942 
1 1 1    7   16   41 o   79.246   0.7536   62.813   1.1941   61.191   1.6661   64.526   1.7122   78.195   1.0653   80.298   1.0661 -2.102501 1.507195 
1 1 1    7   16   42 o   79.967   0.7077   63.994   1.1319   64.098   1.6031   63.892   1.5984   80.031   1.0015   79.902   1.0002 0.1287003 1.415460 
1 1 1    7   16   43 o   18.802   1.5817   3.5405   0.5924   4.0052   0.8608   3.1222   0.8166   19.974   2.1548   17.630   2.3161 2.344032 3.163494 
1 1 1    7   16   44 o   65.841   0.7149   43.343   0.9406   42.157   1.2997   44.648   1.3630   64.896   1.0014   66.785   1.0205 -1.888634 1.429721 
1 1 1    7   16   45 o   50.392   0.6410   25.433   0.6456   24.659   0.9197   26.186   0.9064   49.634   0.9265   51.150   0.8860 -1.515575 1.281975 
1 1 1    7   16   46 o   36.827   0.7278   13.577   0.5350   13.627   0.7820   13.533   0.7336   36.889   1.0599   36.764   0.9978 0.1248550 1.455678 
1 1 1    7   16   47 o   28.879   0.8336   8.4316   0.4770   7.5663   0.6990   9.1861   0.6527   27.474   1.2720   30.283   1.0777 -2.808596 1.667176 
1 1 1    7   16   48 o   78.917   0.5426   62.366   0.8561   61.234   1.2215   63.458   1.2001   78.212   0.7809   79.622   0.7536 -1.410316 1.085235 
1 1 1    7   16   49 o   14.466   1.3710   2.0598   0.3911   2.4012   0.6197   1.8338   0.5042   15.436   2.0074   13.496   1.8678 1.939434 2.741951 
1 1 1    7   16   50 o   25.000   0.8161   6.4008   0.3811   5.8927   0.6572   6.6583   0.4678   24.221   1.3566   25.778   0.9074 -1.556738 1.632116 
1 1 1    7   16   51 o   21.429   0.5748   4.6022   0.2405   4.6080   0.3086   4.5934   0.3839   21.450   0.7193   21.407   0.8967 0.4273987E-01 1.149549 
1 1 1    7   16   52 o   48.335   0.4316   23.438   0.3969   23.546   0.4914   23.236   0.6732   48.504   0.5066   48.165   0.6988 0.3386154 0.8631349 
1 1 1    7   16   53 o   35.615   0.2702   12.755   0.1890   13.041   0.2465   12.348   0.2943   36.104   0.3413   35.127   0.4189 0.9764442 0.5403730 
1 1 1    7   16   54 f   32.017   0.4259   10.257   0.2710   10.386   0.4076   10.154   0.3628   32.194   0.6331   31.840   0.5698 0.3540554 0.8517336 
1 1 1    7   16   55 o   26.671   0.4112   7.1477   0.2178   6.9550   0.3254   7.3040   0.2931   26.341   0.6177   27.001   0.5428 -0.6600494 0.8223262 
1 1 1    7   16   56 o   19.411   0.4085   3.7731   0.1488   3.7900   0.2604   3.7650   0.1813   19.434   0.6699   19.387   0.4676 0.4713249E-01 0.8169670 
1 1 1    7   16   57 o   30.533   0.2203   9.2799   0.1323   9.6038   0.2086   9.0623   0.1711   30.974   0.3368   30.093   0.2842 0.8815041 0.4406890 
1 1 1    7   16   58 o   7.6002   1.8137   0.5956   0.3318   0.7211   0.4492   0.4450   0.4922   8.1550   2.5098   7.0454   2.6188 1.109574 3.627337 
1 1 1    7   16   59 o   5.5256   1.6574   0.0479   0.3273  -0.2237   0.5081   0.2405   0.4278   5.0716   2.3036   5.9795   2.3834 -0.9078932 3.314709 
1 1 1    7   16   60 o   9.5640   1.4747   1.0088   0.2746   1.1633   0.4000   0.8710   0.3777   10.296   2.0143   8.8319   2.1545 1.464292 2.949468 
1 1 1    7   16   61 o   5.8717   1.4366   0.3432   0.2046   0.2878   0.2703   0.4174   0.3129   5.4605   1.9513   6.2829   2.1090 -0.8223891 2.873229 
1 1 1    7   16   62 o   25.558   0.4943   6.6888   0.2357   6.8282   0.2877   6.4038   0.4113   26.028   0.5527   25.087   0.8196 0.9401817 0.9885687 
1 1 1    7   16   63 o   9.2219   0.9954   0.9180   0.1720   0.9245   0.2169   0.9070   0.2826   9.4118   1.1521   9.0321   1.6236 0.3796921 1.990789 
1 1 1    7   16   64 o   4.2012   1.1973   0.1260   0.1536   0.1485   0.1977   0.0916   0.2439   4.2112   1.6361   4.1911   1.7485 0.2008200E-01 2.394628 
1 1 1    7   16   65 o   4.8125   1.1830   0.2463   0.1389   0.1920   0.1827   0.3206   0.2139   4.3580   1.5993   5.2670   1.7438 -0.9089770 2.366081 
1 1 1    7   16   66 o   5.4001   1.0899   0.3526   0.1266   0.4164   0.1656   0.2630   0.1963   6.0026   1.4033   4.7977   1.6679 1.204925 2.179744 
1 1 1    7   16   67 o   3.2200   0.9852   0.0208   0.1181   0.0705   0.1563  -0.0454   0.1804   3.3921   1.4064   3.0479   1.3800 0.3442855 1.970378 
1 1 1    7   16   68 o   4.1105   1.0136   0.1996   0.1058   0.2530   0.1400   0.1285   0.1616   4.5486   1.4016   3.6723   1.4645 0.8763711 2.027103 
1 1 1    7   16   69 o   6.3812   0.8069   0.4785   0.1004   0.5109   0.1402   0.4444   0.1437   6.7062   1.0457   6.0562   1.2293 0.6500006 1.613865 
1 1 1    7   16   70 o   4.6584   0.9138   0.2726   0.0886   0.2986   0.1234   0.2451   0.1272   4.9160   1.2519   4.4008   1.3316 0.5151424 1.827652 
1 1 1    7   16   71 o   6.1865   0.5994   0.4180   0.0738   0.4304   0.1007   0.4037   0.1084   6.3149   0.7977   6.0581   0.8948 0.2567644 1.198710 
1 1 1    7   16   72 o   5.9510   0.6182   0.3894   0.0730   0.4046   0.0990   0.3713   0.1082   6.1161   0.8093   5.7859   0.9348 0.3301687 1.236419 
1 1 1    7   16   73 o   7.6766   0.4014   0.6109   0.0610   0.6280   0.0936   0.5982   0.0805   7.7503   0.6038   7.6029   0.5292 0.1474833 0.8028791 
1 1 1    7   16   74 o   2.3800   0.7104   0.0200   0.0593  -0.0122   0.0849   0.0505   0.0827   2.1726   0.9665   2.5874   1.0415 -0.4148107 1.420861 
1 1 1    7   16   75 o   7.3342   0.3274   0.5252   0.0462   0.6548   0.0795   0.4588   0.0569   7.9696   0.4986   6.6988   0.4244 1.270825 0.6547380 
1 1 1    7   16   76 o   2.5240   0.6695   0.0566   0.0473   0.0248   0.0688   0.0851   0.0652   2.2379   0.9308   2.8101   0.9625 -0.5722020 1.338922 
1 1 1    7   17    0 o  498.235   2.5250  2483.24   35.578  2483.24   35.578  2483.24   35.578  498.235   3.5709  498.235   3.5709 0.000000 0.000000 
1 1 1    7   17    1 o  475.228   2.4185  2258.86   22.983  2279.91   32.830  2238.62   32.187  477.398   3.4384  473.057   3.4020 4.341034 4.836951 
1 1 1    7   17    2 o  428.110   2.2096  1833.26   18.919  1825.40   26.630  1841.28   26.882  427.184   3.1169  429.037   3.1329 -1.853027 4.419264 
1 1 1    7   17    3 o  205.195   1.4213  421.104   5.8327  420.664   8.2565  421.542   8.2408  205.088   2.0129  205.302   2.0070 -0.2138672 2.842511 
1 1 1    7   17    4 o  489.355   2.4832  2395.60   24.303  2397.72   34.398  2393.48   34.342  489.572   3.5131  489.138   3.5105 0.4338379 4.966422 
1 1 1    7   17    5 o  281.946   1.6214  795.051   9.1425  797.796   12.978  792.347   12.881  282.429   2.2976  281.463   2.2883 0.9659424 3.242699 
1 1 1    7   17    6 o  174.774   1.5485  305.451   5.4124  309.806   7.7195  301.240   7.5906  175.999   2.1930  173.549   2.1869 2.450241 3.097071 
1 1 1    7   17    7 o  374.560   1.9741  1403.31   14.788  1400.73   20.879  1405.91   20.948  374.214   2.7897  374.906   2.7938 -0.6918030 3.948161 
1 1 1    7   17    8 f  365.625   2.4587  1335.28   17.314  1345.12   28.701  1329.65   21.708  366.662   3.9138  364.588   2.9771 2.073669 4.917425 
1 1 1    7   17    9 o  136.072   1.7106  185.005   4.6499  188.867   6.7703  181.558   6.3973  137.414   2.4635  134.730   2.3741 2.684036 3.421289 
1 1 1    7   17   10 o  844.546   4.5341  7141.51   76.565  7055.55  106.817  7232.35  109.803  839.331   6.3632  849.761   6.4608 -10.43073 9.068219 
1 1 1    7   17   11 o  170.215   1.6392  289.792   5.5803  289.316   7.8690  290.275   7.9147  170.075   2.3134  170.356   2.3230 -0.2815704 3.278432 
1 1 1    7   17   12 o   80.915   2.4639   66.284   3.8579   68.800   4.9255   62.292   6.2055   82.930   2.9697   78.899   3.9326 4.030815 4.927879 
1 1 1    7   17   13 o  145.135   1.6937  210.787   4.9136  218.562   6.9402  202.974   6.9575  147.820   2.3475  142.450   2.4421 5.370239 3.387439 
1 1 1    7   17   14 o  332.732   2.0613  1107.44   13.716  1115.72   19.557  1099.42   19.242  333.956   2.9280  331.508   2.9023 2.448120 4.122684 
1 1 1    7   17   15 o  199.962   1.6488  399.915   6.5935  396.100   9.2643  403.832   9.3862  198.995   2.3278  200.928   2.3357 -1.932648 3.297592 
1 1 1    7   17   16 o  358.705   2.0702  1287.28   14.852  1280.74   20.958  1293.86   21.049  357.791   2.9288  359.619   2.9266 -1.827972 4.140406 
1 1 1    7   17   17 o  313.395   2.0587  982.659   12.904  978.777   18.234  986.554   18.263  312.775   2.9149  314.015   2.9080 -1.240479 4.117368 
1 1 1    7   17   18 o  331.782   2.2197  1101.89   14.722  1114.46   20.559  1088.67   21.090  333.728   3.0802  329.835   3.1971 3.892975 4.439451 
1 1 1    7   17   19 o  241.949   1.5404  585.489   7.4524  591.485   10.663  579.763   10.419  243.159   2.1927  240.739   2.1641 2.420349 3.080742 
1 1 1    7   17   20 o  178.960   1.3404  320.367   4.7975  319.123   6.7733  321.619   6.7961  178.612   1.8961  179.309   1.8951 -0.6971893 2.680762 
1 1 1    7   17   21 o   35.491   3.1349   12.848   2.1831   15.103   3.0140   10.359   3.1664   38.834   3.8806   32.148   4.9246 6.686054 6.269883 
1 1 1    7   17   22 o   14.459   4.2189   0.5661   1.9740   0.4171   2.6946   0.7386   2.9000   14.011   5.8260   14.908   6.1037 -0.8965387 8.437852 
1 1 1    7   17   23 o  108.010   1.2391  116.785   2.6749  120.057   3.7497  113.394   3.8168  109.553   1.7114  106.468   1.7925 3.085136 2.478254 
1 1 1    7   17   24 o  135.638   1.1949  183.915   3.2361  181.958   4.4387  186.136   4.7279  134.869   1.6456  136.406   1.7330 -1.537094 2.389827 
1 1 1    7   17   25 o   90.771   1.2329   82.245   2.2180   81.093   2.9357   83.777   3.3855   90.035   1.6303   91.508   1.8499 -1.472664 2.465757 
1 1 1    7   17   26 o  116.451   1.1003  135.499   2.5607  139.816   3.7092  131.567   3.5395  118.221   1.5687  114.681   1.5432 3.539536 2.200530 
1 1 1    7   17   27 o  176.430   1.4418  312.148   5.0338  316.139   6.6762  306.890   7.6632  177.749   1.8780  175.111   2.1881 2.638428 2.883512 
1 1 1    7   17   28 o   89.046   1.0693   79.277   1.9035   76.138   2.6578   82.582   2.7274   87.237   1.5233   90.855   1.5010 -3.617599 2.138572 
1 1 1    7   17   29 o  104.960   0.9769  110.107   2.0498  114.583   2.9497  105.927   2.8506  107.021   1.3781  102.898   1.3851 4.122093 1.953889 
1 1 1    7   17   30 o  106.294   0.9723  112.986   2.0662  111.159   2.8756  114.935   2.9708  105.407   1.3640  107.181   1.3859 -1.774521 1.944548 
1 1 1    7   17   31 o   70.447   1.0266   49.645   1.4462   48.844   2.0267   50.477   2.0644   69.868   1.4504   71.026   1.4533 -1.158333 2.053210 
1 1 1    7   17   32 o   89.856   0.9244   80.781   1.6610   80.682   2.3263   80.883   2.3725   89.800   1.2952   89.911   1.3193 -0.1106873 1.848878 
1 1 1    7   17   33 o   51.362   1.3099   26.394   1.3441   26.763   1.9530   26.062   1.8526   51.702   1.8887   51.023   1.8155 0.6789703 2.619805 
1 1 1    7   17   34 o   25.195   1.9885   6.4031   0.9953   5.6225   1.4200   7.1571   1.3955   23.672   2.9993   26.719   2.6116 -3.046875 3.976919 
1 1 1    7   17   35 o  108.237   0.9141  117.148   1.9754  118.690   2.8870  115.790   2.7089  108.905   1.3255  107.570   1.2591 1.334587 1.828174 
1 1 1    7   17   36 o   97.612   0.8439   95.355   1.6473   96.619   2.3224   94.076   2.3370   98.264   1.1817   96.961   1.2051 1.302841 1.687823 
1 1 1    7   17   37 o  116.683   0.9320  136.169   2.1364  135.752   2.7708  136.780   3.3551  116.472   1.1895  116.893   1.4351 -0.4212036 1.863972 
1 1 1    7   17   38 o   69.564   0.9165   48.466   1.2726   48.908   1.7498   47.970   1.8542   69.904   1.2516   69.225   1.3393 0.6782684 1.833039 
1 1 1    7   17   39 o   78.245   0.7864   61.241   1.2297   60.592   1.7018   61.951   1.7789   77.812   1.0935   78.678   1.1305 -0.8651886 1.572815 
1 1 1    7   17   40 o   10.464   2.7557   0.8360   0.7770   1.0029   1.0791   0.6563   1.1198   10.856   3.8966   10.071   3.8978 0.7846394 5.511451 
1 1 1    7   17   41 o   51.751   0.8511   26.801   0.8802   28.302   1.2580   25.361   1.2320   53.171   1.1830   50.331   1.2239 2.839710 1.702214 
1 1 1    7   17   42 o   25.650   1.3237   6.6015   0.6788   6.4662   0.9657   6.7337   0.9544   25.388   1.9019   25.911   1.8417 -0.5224037 2.647430 
1 1 1    7   17   43 o   83.154   0.6474   69.207   1.0763   69.077   1.5403   69.332   1.5045   83.077   0.9271   83.231   0.9038 -0.1544876 1.294723 
1 1 1    7   17   44 o   47.966   0.6954   22.992   0.6638   23.430   0.9930   22.638   0.8926   48.375   1.0264   47.556   0.9384 0.8193703 1.390719 
1 1 1    7   17   45 o   51.394   0.6360   26.475   0.6481   26.170   0.9805   26.711   0.8637   51.127   0.9588   51.660   0.8359 -0.5322456 1.272073 
1 1 1    7   17   46 o   41.587   0.6357   17.339   0.5274   16.941   0.7681   17.695   0.7255   41.132   0.9337   42.042   0.8628 -0.9096260 1.271309 
1 1 1    7   17   47 o   7.3138   1.9747   0.2716   0.4219   0.6916   0.6270  -0.0760   0.5703   8.6536   2.9832   5.9740   2.5880 2.679569 3.949364 
1 1 1    7   17   48 o   76.135   0.5180   58.032   0.7885   57.788   1.1284   58.264   1.1023   75.978   0.7426   76.292   0.7224 -0.3140869 1.036018 
1 1 1    7   17   49 o   40.767   0.6151   16.507   0.4712   17.065   0.8283   16.240   0.5729   41.259   1.0038   40.274   0.7112 0.9848976 1.230251 
1 1 1    7   17   50 o   48.670   0.4775   23.721   0.4633   23.689   0.6829   23.748   0.6307   48.637   0.7021   48.702   0.6475 -0.6570053E-01 0.9550724 
1 1 1    7   17   51 o   9.1942   1.6095   0.8611   0.3052   1.2968   0.4571   0.5107   0.4100   11.128   2.1297   7.2600   2.4139 3.868370 3.219078 
1 1 1    7   17   52 o   45.232   0.4706   20.524   0.4248   20.966   0.5854   20.033   0.6174   45.749   0.6398   44.714   0.6904 1.034977 0.9412504 
1 1 1    7   17   53 o   19.771   0.4582   4.0330   0.1696   4.2776   0.2099   3.5725   0.2880   20.669   0.5077   18.873   0.7630 1.795656 0.9164627 
1 1 1    7   17   54 o   9.7127   0.8970   1.0609   0.1521   1.2990   0.1939   0.6803   0.2452   11.372   0.8525   8.0534   1.5785 3.318646 1.794003 
1 1 1    7   17   55 o   12.444   0.7417   1.4893   0.1689   1.7413   0.3200   1.3920   0.1988   13.122   1.2194   11.767   0.8448 1.355278 1.483476 
1 1 1    7   17   56 o   20.948   0.3362   4.3135   0.1235   4.5717   0.2457   4.2262   0.1429   21.350   0.5754   20.547   0.3478 0.8033962 0.6723323 
1 1 1    7   17   57 o   16.372   0.3301   2.7352   0.0895   2.6005   0.1884   2.7745   0.1017   16.095   0.5853   16.648   0.3055 -0.5528545 0.6602575 
1 1 1    7   17   58 o   21.283   0.5175   4.7174   0.1223   4.7501   0.1281   4.3780   0.4125   21.782   0.2940   20.784   0.9924 0.9977551 1.035087 
1 1 1    7   17   59 o   20.985   0.6726   4.3782   0.2792   5.3700   0.4289   3.6491   0.3678   23.012   0.9320   18.958   0.9700 4.053261 1.345170 
1 1 1    7   17   60 f   16.185   0.7189   2.6757   0.2323   2.7374   0.3217   2.6083   0.3359   16.392   0.9812   15.979   1.0510 0.4129438 1.437873 
1 1 1    7   17   61 o   5.6489   1.2950   0.3214   0.1913   0.5438   0.2518   0.0174   0.2944   6.9708   1.7954   4.3271   1.8667 2.643644 2.589972 
1 1 1    7   17   62 o   5.3433   1.3934   0.2320   0.1912   0.1192   0.2338   0.4594   0.3321   4.3160   1.7452   6.3707   2.1726 -2.054706 2.786773 
1 1 1    7   17   63 o   4.0609   1.1799   0.0394   0.1597  -0.0986   0.2089   0.2336   0.2477   3.2099   1.4630   4.9119   1.8515 -1.702048 2.359728 
1 1 1    7   17   64 o   8.2482   0.8846   0.7171   0.1444   0.6161   0.1891   0.8584   0.2237   7.5665   1.2497   8.9299   1.2524 -1.363371 1.769242 
1 1 1    7   17   65 o   8.5167   0.7871   0.7564   0.1316   0.5894   0.1722   0.9912   0.2041   7.3888   1.1655   9.6445   1.0583 -2.255699 1.574287 
1 1 1    7   17   66 o   6.0469   0.9979   0.4413   0.1191   0.5145   0.1577   0.3441   0.1818   6.7633   1.2092   5.3304   1.5877 1.432887 1.995793 
1 1 1    7   17   67 o   5.1752   1.0005   0.3307   0.1066   0.3546   0.1392   0.2969   0.1657   5.4702   1.2911   4.8802   1.5286 0.5899496 2.000901 
1 1 1    7   17   68 o   7.6505   0.6574   0.6622   0.0966   0.7472   0.1270   0.5456   0.1489   8.3666   0.7592   6.9344   1.0734 1.432225 1.314729 
1 1 1    7   17   69 o   7.7786   0.5709   0.6658   0.0868   0.7428   0.1164   0.5695   0.1302   8.3698   0.6955   7.1875   0.9055 1.182213 1.141788 
1 1 1    7   17   70 o   3.4164   0.8923   0.1178   0.0858   0.2024   0.1228   0.0372   0.1199   4.0307   1.3212   2.8022   1.1997 1.228471 1.784608 
1 1 1    7   17   71 o   2.6084   0.7900   0.0247   0.0735   0.0052   0.1004   0.0472   0.1080   2.4465   1.0729   2.7704   1.1599 -0.3239231 1.580030 
1 1 1    7   17   72 o   3.2269   0.8670   0.1088   0.0765   0.1058   0.0996   0.1131   0.1193   3.1588   1.1775   3.2949   1.2730 -0.1360981 1.734055 
1 1 1    7   17   73 o   2.1748   0.6905  -0.0204   0.0626  -0.0087   0.0905  -0.0311   0.0868   2.2594   1.0022   2.0903   0.9501 0.1690955 1.380961 
1 1 1    7   17   74 o   2.1439   0.6677  -0.0075   0.0563  -0.0315   0.0806   0.0155   0.0787   2.0087   0.9137   2.2790   0.9738 -0.2702959 1.335340 
1 1 1    7   17   75 o   2.7815   0.6984   0.0807   0.0492   0.0642   0.0713   0.0957   0.0681   2.6198   0.9913   2.9432   0.9840 -0.3234360 1.396766 
1 1 1    7   17   76 o   4.4936   0.4616   0.2132   0.0413   0.1934   0.0587   0.2327   0.0582   4.2743   0.6866   4.7128   0.6172 -0.4385586 0.9232315 
1 1 1    7   18    0 o  180.354   1.8053  325.512   9.2052  325.512   9.2052  325.512   9.2052  180.354   2.5531  180.354   2.5531 0.000000 0.000000 
1 1 1    7   18    1 o  376.037   2.1704  1414.49   16.322  1421.54   23.215  1407.59   22.954  376.964   3.0792  375.111   3.0597 1.853241 4.340844 
1 1 1    7   18    2 o  321.926   2.0926  1036.86   13.454  1039.49   18.555  1033.94   19.537  322.359   2.8781  321.492   3.0385 0.8674622 4.185195 
1 1 1    7   18    3 o  215.921   1.6707  466.359   7.2107  467.436   10.039  465.211   10.364  216.180   2.3218  215.663   2.4029 0.5167847 3.341359 
1 1 1    7   18    4 o  254.250   1.8588  646.650   9.4493  644.915   13.516  648.310   13.216  253.915   2.6615  254.585   2.5955 -0.6692200 3.717581 
1 1 1    7   18    5 o  363.879   2.3616  1324.68   17.186  1314.07   24.261  1335.35   24.349  362.417   3.3472  365.341   3.3324 -2.923828 4.723154 
1 1 1    7   18    6 o  116.405   1.9140  136.010   4.4081  132.220   6.6950  138.909   5.8567  114.966   2.9117  117.844   2.4849 -2.878006 3.827917 
1 1 1    7   18    7 o  152.442   1.9463  231.135   5.6032  236.481   9.7296  228.482   6.8538  153.745   3.1642  151.139   2.2674 2.606186 3.892700 
1 1 1    7   18    8 o   36.999   4.6511   13.984   3.3513   12.287   4.7102   15.722   4.7692   34.379   7.0925   39.619   6.0188 -5.239845 9.302155 
1 1 1    7   18    9 o  227.860   2.5054  522.045   11.163  532.048   14.427  507.118   17.624  230.609   3.1280  225.111   3.9145 5.496994 5.010709 
1 1 1    7   18   10 o  343.266   2.2474  1178.72   15.427  1189.28   22.035  1168.56   21.606  344.773   3.1956  341.759   3.1610 3.013885 4.494841 
1 1 1    7   18   11 o  207.926   2.1012  431.725   7.9355  430.613   9.4165  434.450   14.741  207.485   2.2692  208.368   3.5371 -0.8830261 4.202456 
1 1 1    7   18   12 o  481.746   2.9368  2320.46   27.813  2336.48   43.610  2309.48   36.110  483.106   4.5135  480.387   3.7585 2.719025 5.873512 
1 1 1    7   18   13 o  187.929   1.4918  353.163   5.6055  349.487   7.8150  357.059   8.0447  186.922   2.0904  188.935   2.1290 -2.013275 2.983699 
1 1 1    7   18   14 o   72.590   1.9163   52.640   2.7787   56.442   4.0079   49.120   3.8558   75.111   2.6680   70.069   2.7514 5.041817 3.832550 
1 1 1    7   18   15 o   63.787   2.0814   40.744   2.6378   40.989   3.5384   40.437   3.9574   64.006   2.7642   63.568   3.1127 0.4375458 4.162869 
1 1 1    7   18   16 o  284.116   1.7120  807.610   9.7276  809.658   13.705  805.531   13.809  284.479   2.4088  283.752   2.4334 0.7272644 3.423965 
1 1 1    7   18   17 f  195.006   1.4960  380.441   5.8276  380.808   8.0498  380.038   8.4474  195.106   2.0629  194.905   2.1671 0.2012329 2.991962 
1 1 1    7   18   18 o  223.174   1.4488  498.095   6.4637  493.065   8.9829  503.495   9.3079  222.007   2.0231  224.341   2.0745 -2.333740 2.897669 
1 1 1    7   18   19 f  384.103   2.1531  1476.70   16.540  1473.61   23.298  1479.85   23.486  383.698   3.0359  384.508   3.0540 -0.8100891 4.306270 
1 1 1    7   18   20 o  213.419   1.3904  455.658   5.9341  455.304   8.3203  456.025   8.4657  213.335   1.9500  213.503   1.9826 -0.1674957 2.780870 
1 1 1    7   18   21 f   69.515   1.6441   47.828   2.2568   51.547   3.5323   45.263   2.9337   71.771   2.4608   67.259   2.1809 4.512360 3.288145 
1 1 1    7   18   22 o  156.804   1.1849  245.982   3.7158  249.269   5.2495  242.681   5.2604  157.854   1.6628  155.753   1.6887 2.100815 2.369895 
1 1 1    7   18   23 o  129.632   1.1286  167.846   2.9225  163.154   4.0152  173.134   4.2620  127.709   1.5720  131.555   1.6198 -3.846458 2.257247 
1 1 1    7   18   24 o   97.321   1.1525   94.796   2.2379   95.370   3.0651   94.140   3.2749   97.638   1.5696   97.004   1.6880 0.6348267 2.305028 
1 1 1    7   18   25 o  166.110   1.1845  276.234   3.9318  281.066   5.4781  271.099   5.6467  167.611   1.6342  164.609   1.7152 3.002441 2.369026 
1 1 1    7   18   26 o   47.775   1.5319   22.837   1.4626   21.577   2.0471   24.150   2.0904   46.429   2.2045   49.121   2.1278 -2.692429 3.063881 
1 1 1    7   18   27 o   98.729   0.9833   97.504   1.9400   97.193   2.6881   97.842   2.8026   98.566   1.3636   98.893   1.4170 -0.3268204 1.966523 
1 1 1    7   18   28 o   73.167   1.1421   53.572   1.6711   53.806   2.3511   53.334   2.3757   73.329   1.6031   73.005   1.6271 0.3235779 2.284131 
1 1 1    7   18   29 o   27.303   2.0376   7.4684   1.1122   7.1632   1.5564   7.7868   1.5899   26.733   2.9111   27.873   2.8519 -1.140675 4.075284 
1 1 1    7   18   30 o   86.899   0.9293   75.573   1.6104   75.811   2.1969   75.296   2.3676   87.049   1.2619   86.749   1.3647 0.2999496 1.858676 
1 1 1    7   18   31 o   95.470   0.8549   91.197   1.6323   90.111   2.3142   92.273   2.3026   94.904   1.2192   96.036   1.1988 -1.132401 1.709889 
1 1 1    7   18   32 o   21.149   2.3191   4.5639   0.9532   5.1770   1.3595   3.9711   1.3369   22.716   2.9924   19.581   3.5438 3.135185 4.638172 
1 1 1    7   18   33 o   40.415   1.1968   16.352   0.9641   14.604   1.3448   18.200   1.3827   38.191   1.7606   42.639   1.6214 -4.447914 2.393515 
1 1 1    7   18   34 f  109.114   0.8607  119.375   1.8579  117.479   2.8326  120.806   2.4613  108.347   1.3072  109.882   1.1200 -1.534210 1.721355 
1 1 1    7   18   35 o   63.205   0.8302   39.975   1.0494   39.546   1.4831   40.405   1.4852   62.865   1.1796   63.544   1.1686 -0.6791039 1.660448 
1 1 1    7   18   36 o  101.779   0.7822  103.641   1.5916  103.119   2.2170  104.197   2.2863  101.516   1.0920  102.043   1.1203 -0.5274658 1.564414 
1 1 1    7   18   37 f   47.501   0.9058   22.582   0.8605   22.912   1.2258   22.262   1.2081   47.843   1.2811   47.160   1.2809 0.6836967 1.811570 
1 1 1    7   18   38 o   82.970   0.7193   68.808   1.1910   67.757   1.6261   70.024   1.7494   82.289   0.9880   83.651   1.0457 -1.361786 1.438616 
1 1 1    7   18   39 o   14.381   2.4835   2.1910   0.7140   1.7399   1.0387   2.5952   0.9831   12.995   3.7740   15.766   3.2292 -2.771108 4.966969 
1 1 1    7   18   40 o   52.502   0.7732   27.605   0.8110   27.283   1.1717   27.902   1.1236   52.206   1.1221   52.798   1.0641 -0.5917511 1.546432 
1 1 1    7   18   41 o   48.104   0.8646   23.152   0.8314   23.808   1.1985   22.544   1.1544   48.760   1.2289   47.448   1.2165 1.311562 1.729178 
1 1 1    7   18   42 o   29.628   1.1899   8.7921   0.7046   9.1113   1.0216   8.5025   0.9730   30.140   1.6947   29.117   1.6709 1.023270 2.379896 
1 1 1    7   18   43 o   89.858   0.7027   80.841   1.2623   81.012   1.7610   80.660   1.8103   89.957   0.9788   89.758   1.0084 0.1988983 1.405312 
1 1 1    7   18   44 o   78.767   0.7024   62.159   1.1036   62.648   1.5095   61.598   1.6174   79.104   0.9541   78.430   1.0311 0.6738815 1.404832 
1 1 1    7   18   45 o   73.889   0.6425   54.657   0.9492   55.005   1.3604   54.327   1.3251   74.117   0.9177   73.661   0.8995 0.4565430 1.285040 
1 1 1    7   18   46 o   15.784   1.5987   2.6780   0.4653   1.9512   0.7099   3.2255   0.6162   13.654   2.6955   17.914   1.7198 -4.259894 3.197422 
1 1 1    7   18   47 o   32.629   0.7686   10.757   0.4885   10.281   0.7760   11.070   0.6288   32.016   1.2119   33.242   0.9457 -1.226284 1.537270 
1 1 1    7   18   48 o   29.323   0.9853   8.7245   0.4908   8.4794   1.0018   8.8019   0.5631   29.012   1.7265   29.635   0.9500 -0.6228714 1.970626 
1 1 1    7   18   49 o   55.577   0.5431   30.914   0.5943   31.095   0.9269   30.787   0.7745   55.707   0.8319   55.447   0.6985 0.2600861 1.086250 
1 1 1    7   18   50 o   55.245   0.4864   30.579   0.5371   30.254   0.7726   30.884   0.7471   54.959   0.7029   55.532   0.6726 -0.5723763 0.9728910 
1 1 1    7   18   51 o   11.195   1.9784   1.2997   0.3956   1.2700   0.4543   1.3927   0.8048   10.984   2.1445   11.406   3.3252 -0.4214315 3.956757 
1 1 1    7   18   52 f   38.158   0.4202   14.616   0.3195   14.215   0.4690   14.963   0.4364   37.666   0.6226   38.651   0.5646 -0.9847031 0.8404824 
1 1 1    7   18   53 o   25.548   0.4306   6.5303   0.2164   6.6060   0.3389   6.4782   0.2812   25.668   0.6602   25.428   0.5530 0.2392654 0.8611881 
1 1 1    7   18   54 o   20.498   0.3631   4.3076   0.1441   4.6796   0.1871   3.7649   0.2260   21.617   0.4328   19.378   0.5832 2.238665 0.7262478 
1 1 1    7   18   55 o   29.579   0.1889   8.7582   0.1116   8.8148   0.1535   8.6950   0.1624   29.681   0.2586   29.477   0.2754 0.2035885 0.3778339 
1 1 1    7   18   56 o   23.356   0.1932   5.2472   0.0772   5.8720   0.1615   5.0618   0.0880   24.217   0.3334   22.494   0.1955 1.723593 0.3864802 
1 1 1    7   18   57 o   12.088   0.3189   1.4935   0.0533   1.5047   0.0576   1.4262   0.1413   12.262   0.2348   11.914   0.5930 0.3479691 0.6377545 
1 1 1    7   18   58 o   13.170   0.2839   1.8078   0.0633   1.6094   0.1269   1.8734   0.0730   12.661   0.5013   13.679   0.2667 -1.018412 0.5678111 
1 1 1    7   18   59 o   16.207   0.7701   2.6736   0.2490   2.8789   0.3688   2.5017   0.3375   16.773   1.0993   15.642   1.0788 1.130774 1.540207 
1 1 1    7   18   60 o   8.5704   1.1960   0.8050   0.1993   0.8582   0.2673   0.7384   0.2991   9.0287   1.4804   8.1121   1.8789 0.9165983 2.392011 
1 1 1    7   18   61 o   6.4676   1.3005   0.4902   0.1843   0.6230   0.2416   0.3052   0.2850   7.4501   1.6636   5.4851   1.9993 1.965017 2.600919 
1 1 1    7   18   62 o   10.273   0.9758   1.0697   0.1818   0.9890   0.2129   1.2878   0.3497   9.7248   1.0944   10.822   1.6159 -1.096749 1.951650 
1 1 1    7   18   63 o   7.6508   1.0368   0.6972   0.1501   0.8871   0.1990   0.4466   0.2286   9.1655   1.0854   6.1362   1.7668 3.029387 2.073550 
1 1 1    7   18   64 o   18.464   0.4274   3.4793   0.1577   3.6478   0.2251   3.3167   0.2211   18.909   0.5952   18.019   0.6136 0.8897495 0.8548486 
1 1 1    7   18   65 o   6.9626   0.9226   0.5608   0.1232   0.6524   0.1659   0.4484   0.1838   7.7871   1.0654   6.1381   1.5065 1.649062 1.845176 
1 1 1    7   18   66 o   8.6164   0.6565   0.7870   0.1123   0.7204   0.1479   0.8775   0.1724   8.2091   0.9009   9.0237   0.9553 -0.8146276 1.313080 
1 1 1    7   18   67 o   3.4376   0.9791   0.1094   0.1027   0.0974   0.1364   0.1252   0.1560   3.3066   1.3346   3.5685   1.4328 -0.2618873 1.958130 
1 1 1    7   18   68 o   3.1506   0.9184   0.0819   0.0934   0.0868   0.1249   0.0757   0.1408   3.1393   1.2729   3.1619   1.3243 -0.2250171E-01 1.836875 
1 1 1    7   18   69 o   6.9340   0.5865   0.5236   0.0810   0.5511   0.1122   0.4935   0.1171   7.1546   0.7842   6.7135   0.8723 0.4410338 1.172961 
1 1 1    7   18   70 o   5.2703   0.8349   0.3335   0.0845   0.3411   0.1338   0.3285   0.1091   5.2365   1.2857   5.3040   1.0655 -0.6758404E-01 1.669862 
1 1 1    7   18   71 o   3.4540   0.8295   0.1369   0.0691   0.1068   0.0954   0.1699   0.1001   3.1514   1.1560   3.7566   1.1900 -0.6052024 1.659011 
1 1 1    7   18   72 o   2.6219   0.7481   0.0228   0.0665   0.1152   0.0970  -0.0590   0.0913   3.2325   1.1674   2.0113   0.9360 1.221175 1.496282 
1 1 1    7   18   73 o   2.1239   0.6721  -0.0169   0.0588  -0.0266   0.0837  -0.0076   0.0825   2.0758   0.9399   2.1720   0.9610 -0.9627342E-01 1.344209 
1 1 1    7   18   74 o   1.8255   0.6012  -0.0566   0.0539  -0.0426   0.0781  -0.0695   0.0746   1.9160   0.8814   1.7350   0.8177 0.1809624 1.202333 
1 1 1    7   18   75 o   2.0949   0.6276   0.0055   0.0469   0.0430   0.0679  -0.0288   0.0649   2.3878   0.9504   1.8020   0.8198 0.5857298 1.255123 
1 1 1    7   19    0 o  385.700   4.0038  1489.81   43.657  1489.81   43.657  1489.81   43.657  385.700   5.6622  385.700   5.6622 0.000000 0.000000 
1 1 1    7   19    1 o   60.845   3.0529   37.041   3.7074   33.879   5.1745   40.376   5.3146   58.176   4.4473   63.514   4.1838 -5.338074 6.105901 
1 1 1    7   19    2 o  229.258   1.7397  525.419   7.9698  533.327   11.551  518.233   11.011  230.902   2.5012  227.613   2.4187 3.288437 3.479389 
1 1 1    7   19    3 o   91.827   2.2724   83.692   4.1503   90.666   6.2839   78.296   5.5274   95.192   3.3007   88.463   3.1242 6.729202 4.544742 
1 1 1    7   19    4 o  396.297   2.6874  1571.53   21.298  1561.20   29.861  1582.23   30.384  394.973   3.7802  397.621   3.8208 -2.648010 5.374760 
1 1 1    7   19    5 o  145.135   1.6502  210.706   4.7898  210.941   6.7322  210.465   6.8161  145.217   2.3180  145.053   2.3495 0.1644592 3.300494 
1 1 1    7   19    6 o  252.611   1.8285  638.361   9.2380  641.036   13.064  635.685   13.065  253.141   2.5804  252.081   2.5914 1.059143 3.657045 
1 1 1    7   19    7 o  379.006   2.5016  1437.70   18.931  1433.53   27.554  1441.43   26.054  378.477   3.6401  379.535   3.4324 -1.057861 5.003162 
1 1 1    7   19    8 o  331.628   1.9461  1100.09   12.905  1090.86   18.059  1109.72   18.449  330.208   2.7345  333.049   2.7697 -2.840851 3.892101 
1 1 1    7   19    9 o   42.423   3.1675   18.024   2.6826   16.629   3.7626   19.467   3.8257   40.751   4.6166   44.095   4.3380 -3.343353 6.334905 
1 1 1    7   19   10 o  256.012   1.8903  660.383   9.4042  676.209   12.037  635.584   15.067  259.993   2.3148  252.032   2.9891 7.961502 3.780603 
1 1 1    7   19   11 o  237.877   1.6301  566.364   7.7266  562.632   11.408  569.526   10.502  237.148   2.4052  238.605   2.2008 -1.456772 3.260143 
1 1 1    7   19   12 o  209.081   1.6310  437.376   6.8195  443.339   9.6263  431.369   9.6621  210.512   2.2864  207.649   2.3266 2.862732 3.261981 
1 1 1    7   19   13 o  258.985   1.4779  670.982   7.6549  673.341   10.846  668.640   10.806  259.439   2.0903  258.531   2.0898 0.9072876 2.955760 
1 1 1    7   19   14 o  123.017   1.2453  151.419   3.0629  153.736   4.2993  149.032   4.3647  123.973   1.7340  122.061   1.7879 1.912338 2.490661 
1 1 1    7   19   15 o  182.296   1.2810  332.354   4.6691  335.380   6.6930  329.485   6.5167  183.104   1.8277  181.489   1.7954 1.615158 2.561959 
1 1 1    7   19   16 o  158.527   1.4050  251.393   4.4532  251.981   6.3824  250.835   6.2164  158.706   2.0108  158.347   1.9629 0.3597412 2.810014 
1 1 1    7   19   17 o  245.441   1.3891  602.655   6.8188  601.617   9.6215  603.702   9.6652  245.228   1.9617  245.653   1.9673 -0.4243774 2.778215 
1 1 1    7   19   18 o  127.105   1.1262  161.607   2.8628  161.842   4.0243  161.367   4.0732  127.199   1.5819  127.011   1.6035 0.1871414 2.252456 
1 1 1    7   19   19 o   38.028   2.2699   14.437   1.7237   13.481   2.3674   15.516   2.5147   36.692   3.2260   39.364   3.1941 -2.672493 4.539772 
1 1 1    7   19   20 o  171.372   1.1261  293.755   3.8592  291.277   5.4160  296.311   5.5005  170.638   1.5870  172.106   1.5980 -1.467850 2.252143 
1 1 1    7   19   21 o  209.970   1.3306  440.835   5.5212  442.929   8.4992  439.305   7.2622  210.393   2.0199  209.548   1.7328 0.8450775 2.661290 
1 1 1    7   19   22 o  136.038   1.0287  185.125   2.7989  186.236   3.9654  184.022   3.9512  136.445   1.4531  135.631   1.4566 0.8136902 2.057465 
1 1 1    7   19   23 o   48.563   1.5303   23.592   1.4860   22.954   2.0748   24.263   2.1292   47.890   2.1663   49.237   2.1622 -1.346691 3.060652 
1 1 1    7   19   24 o  147.128   1.0604  216.613   3.1093  217.158   4.2263  215.970   4.5909  147.332   1.4343  146.923   1.5623 0.4090424 2.120851 
1 1 1    7   19   25 o   62.005   1.2032   38.377   1.4890   37.080   2.0296   39.889   2.1913   60.874   1.6671   63.136   1.7354 -2.262531 2.406397 
1 1 1    7   19   26 o   50.617   1.3422   25.553   1.3564   27.385   1.9891   23.962   1.8544   52.306   1.9014   48.928   1.8950 3.377811 2.684496 
1 1 1    7   19   27 o   69.986   1.0327   49.035   1.4446   48.146   2.0688   49.881   2.0180   69.366   1.4913   70.607   1.4290 -1.241005 2.065439 
1 1 1    7   19   28 o  147.248   0.9496  216.866   2.7961  213.275   3.9084  220.631   4.0018  146.000   1.3385  148.496   1.3474 -2.496063 1.899260 
1 1 1    7   19   29 o   46.247   1.2086   21.413   1.1173   22.211   1.5832   20.621   1.5771   47.107   1.6804   45.388   1.7374 1.719498 2.417120 
1 1 1    7   19   30 o   64.718   0.9897   41.827   1.2714   42.604   1.9272   41.228   1.6919   65.247   1.4768   64.189   1.3179 1.057610 1.979361 
1 1 1    7   19   31 o   31.853   1.5073   10.155   0.9598   10.519   1.3820   9.8163   1.3340   32.403   2.1325   31.303   2.1308 1.100632 3.014612 
1 1 1    7   19   32 o  129.432   0.8487  167.630   2.1969  167.138   3.1095  168.121   3.1044  129.241   1.2030  129.622   1.1975 -0.3801422 1.697380 
1 1 1    7   19   33 o   41.259   1.1177   17.050   0.9218   16.418   1.3054   17.680   1.3018   40.494   1.6118   42.024   1.5489 -1.529774 2.235374 
1 1 1    7   19   34 o   50.438   0.9193   25.451   0.9271   25.936   1.3300   24.993   1.2931   50.905   1.3063   49.972   1.2938 0.9334297 1.838624 
1 1 1    7   19   35 o   19.641   2.0230   3.8615   0.7915   4.0267   1.1823   3.7272   1.0656   20.017   2.9531   19.264   2.7657 0.7530327 4.045962 
1 1 1    7   19   36 o   72.192   0.7400   52.143   1.0684   51.564   1.4983   52.742   1.5239   71.784   1.0436   72.599   1.0495 -0.8152466 1.480070 
1 1 1    7   19   37 o  107.939   0.7340  116.593   1.5845  116.793   2.2444  116.395   2.2372  108.031   1.0388  107.847   1.0372 0.1842651 1.467914 
1 1 1    7   19   38 o   60.904   0.7664   37.053   0.9294   36.382   1.2520   37.877   1.3872   60.293   1.0382   61.515   1.1275 -1.221714 1.532726 
1 1 1    7   19   39 o   56.858   0.7529   32.316   0.8539   32.932   1.2587   31.791   1.1624   57.357   1.0972   56.358   1.0313 0.9984932 1.505776 
1 1 1    7   19   40 o   31.023   1.0458   9.6458   0.6480   9.0197   0.9100   10.290   0.9231   29.999   1.5167   32.046   1.4403 -2.046541 2.091574 
1 1 1    7   19   41 o   18.768   1.5488   3.5552   0.5789   3.2447   0.8298   3.8495   0.8079   17.961   2.3100   19.575   2.0637 -1.613859 3.097527 
1 1 1    7   19   42 o   30.386   0.9562   9.3392   0.5751   7.9526   0.8246   10.652   0.8024   28.164   1.4640   32.608   1.2304 -4.443832 1.912328 
1 1 1    7   19   43 o   18.315   1.5768   3.3911   0.5725   3.2640   0.8598   3.4924   0.7672   17.996   2.3889   18.634   2.0587 -0.6377373 3.153594 
1 1 1    7   19   44 o   22.140   1.4518   4.9210   0.6417   5.3615   0.9336   4.5267   0.8833   23.079   2.0227   21.202   2.0831 1.876842 2.903569 
1 1 1    7   19   45 o   48.937   0.7483   23.965   0.7318   24.714   1.0623   23.288   1.0095   49.663   1.0695   48.211   1.0469 1.451958 1.496673 
1 1 1    7   19   46 o   48.366   0.7665   23.557   0.7275   24.022   0.9469   22.887   1.1366   48.963   0.9669   47.769   1.1897 1.194653 1.533096 
1 1 1    7   19   47 o   47.837   0.6890   22.901   0.6556   23.304   0.9831   22.579   0.8799   48.209   1.0196   47.464   0.9269 0.7444992 1.377902 
1 1 1    7   19   48 o   30.626   0.8220   9.5415   0.4948   8.6242   0.7512   10.244   0.6576   29.296   1.2821   31.957   1.0290 -2.661146 1.643943 
1 1 1    7   19   49 o   42.359   0.5608   17.964   0.4573   18.045   0.7581   17.918   0.5735   42.422   0.8935   42.296   0.6779 0.1262245 1.121575 
1 1 1    7   19   50 o   26.524   0.7256   7.0180   0.3729   6.8708   0.4700   7.2683   0.6128   26.166   0.8981   26.883   1.1398 -0.7173634 1.451131 
1 1 1    7   19   51 o   18.967   0.7083   3.5708   0.2664   3.9595   0.4108   3.2887   0.3500   19.843   1.0351   18.091   0.9673 1.752424 1.416689 
1 1 1    7   19   52 o   8.5532   1.4091   0.7605   0.2366   0.9712   0.3609   0.6017   0.3133   9.5752   1.9523   7.5312   2.0325 2.043961 2.818251 
1 1 1    7   19   53 o   13.206   0.7852   1.7620   0.2057   1.7484   0.3106   1.7727   0.2746   13.153   1.1806   13.260   1.0356 -0.1070967 1.570441 
1 1 1    7   19   54 o   6.1211   1.3539   0.3857   0.1832   0.3758   0.2770   0.3935   0.2442   6.1016   1.9842   6.1407   1.8427 -0.3909397E-01 2.707847 
1 1 1    7   19   55 o   23.921   0.2428   5.8029   0.1134   6.1053   0.1475   5.3662   0.1773   24.697   0.2987   23.146   0.3829 1.550442 0.4856400 
1 1 1    7   19   56 f   17.333   0.2377   3.0527   0.0766   3.1321   0.0933   2.8884   0.1343   17.689   0.2637   16.977   0.3954 0.7121487 0.4753055 
1 1 1    7   19   57 o   6.7996   0.6754   0.4517   0.0901   0.3721   0.1152   0.5773   0.1447   6.0563   0.9512   7.5429   0.9589 -1.486533 1.350700 
1 1 1    7   19   58 o   11.326   0.1873   1.2845   0.0423   1.2854   0.0577   1.2835   0.0622   11.330   0.2548   11.321   0.2746 0.9344101E-02 0.3745709 
1 1 1    7   19   59 o   7.8062   1.4959   0.7025   0.2379   0.6528   0.3746   0.7360   0.3079   7.5313   2.2867   8.0812   1.9291 -0.5499082 2.991757 
1 1 1    7   19   60 o   4.5637   1.2764   0.1331   0.1828   0.2683   0.2444  -0.0384   0.2753   5.1632   1.8543   3.9642   1.7544 1.199028 2.552703 
1 1 1    7   19   61 o   4.6233   1.2645   0.1869   0.1657   0.2076   0.2182   0.1588   0.2545   4.6693   1.7422   4.5774   1.8332 0.9195375E-01 2.529003 
1 1 1    7   19   62 o   8.9773   0.9196   0.8570   0.1621   0.8057   0.2079   0.9365   0.2589   8.6906   1.1960   9.2641   1.3973 -0.5735044 1.839218 
1 1 1    7   19   63 o   12.587   0.5790   1.6409   0.1435   1.6267   0.1872   1.6612   0.2237   12.560   0.7451   12.614   0.8866 -0.5352402E-01 1.158056 
1 1 1    7   19   64 f   7.8247   0.8354   0.6550   0.1257   0.5218   0.1639   0.8455   0.1959   6.8034   1.2510   8.8459   1.1075 -2.042482 1.670794 
1 1 1    7   19   65 o   11.672   0.5033   1.4265   0.1155   1.4647   0.1516   1.3736   0.1783   11.906   0.6368   11.438   0.7795 0.4676437 1.006569 
1 1 1    7   19   66 o   3.7324   1.0151   0.1486   0.1064   0.1198   0.1433   0.1841   0.1589   3.4957   1.3838   3.9691   1.4855 -0.4734058 2.030171 
1 1 1    7   19   67 o   3.7123   0.9567   0.1619   0.0957   0.2150   0.1287   0.0962   0.1431   4.1306   1.3525   3.2940   1.3536 0.8365917 1.913462 
1 1 1    7   19   68 o   4.2148   0.9328   0.2224   0.0874   0.2035   0.1207   0.2432   0.1266   4.0435   1.3094   4.3862   1.3289 -0.3427000 1.865616 
1 1 1    7   19   69 o   2.5952   0.8044   0.0102   0.0800   0.0189   0.1099   0.0004   0.1167   2.6144   1.1344   2.5760   1.1408 0.3842306E-01 1.608828 
1 1 1    7   19   70 o   2.7030   0.7908   0.0274   0.0757  -0.0641   0.1110   0.1069   0.1035   2.2216   1.0332   3.1844   1.1976 -0.9627838 1.581687 
1 1 1    7   19   71 o   4.6450   0.6949   0.2483   0.0625   0.2435   0.0864   0.2537   0.0906   4.6043   0.9690   4.6857   0.9963 -0.8139229E-01 1.389840 
1 1 1    7   19   72 o   2.2284   0.6935  -0.0030   0.0600  -0.0084   0.0844   0.0025   0.0853   2.1896   0.9699   2.2672   0.9915 -0.7767105E-01 1.387007 
1 1 1    7   19   73 o   2.3360   0.6948   0.0242   0.0552   0.0199   0.0774   0.0285   0.0787   2.2969   0.9730   2.3751   0.9921 -0.7821155E-01 1.389635 
1 1 1    7   19   74 o   2.2691   0.6594   0.0289   0.0483   0.0152   0.0693   0.0420   0.0674   2.1654   0.9190   2.3728   0.9459 -0.2073958 1.318851 
1 1 1    7   20    0 o   38.269   4.5379   15.670   4.5449   15.670   4.5449   15.670   4.5449   38.269   6.4176   38.269   6.4176 0.000000 0.000000 
1 1 1    7   20    1 o   58.273   2.7548   34.070   3.2034   36.082   4.4830   31.971   4.5793   60.037   3.7335   56.509   4.0519 3.528843 5.509654 
1 1 1    7   20    2 f  462.030   2.8697  2137.07   26.514  2123.91   37.110  2150.78   37.894  460.582   4.0286  463.478   4.0880 -2.896362 5.739475 
1 1 1    7   20    3 o  166.689   1.5842  277.919   5.2750  277.185   7.2801  278.730   7.6538  166.459   2.1868  166.919   2.2927 -0.4603119 3.168328 
1 1 1    7   20    4 o  126.518   1.4477  159.835   3.6567  155.658   4.9977  164.648   5.3644  124.743   2.0032  128.293   2.0907 -3.550034 2.895458 
1 1 1    7   20    5 o  227.231   1.9056  511.812   8.3268  499.583   10.371  533.992   13.968  223.465   2.3206  230.998   3.0234 -7.532379 3.811252 
1 1 1    7   20    6 o  247.987   1.9082  611.633   8.7256  624.932   15.848  605.847   10.453  249.881   3.1710  246.093   2.1237 3.788025 3.816489 
1 1 1    7   20    7 o   76.321   1.7813   58.328   2.7161   57.047   3.9048   59.528   3.7806   75.508   2.5857   77.134   2.4506 -1.626648 3.562520 
1 1 1    7   20    8 f  148.279   1.3075  219.651   3.8511  217.552   5.1427  222.331   5.8109  147.476   1.7436  149.082   1.9489 -1.606140 2.615000 
1 1 1    7   20    9 o  375.615   2.0802  1411.45   15.604  1422.26   22.729  1401.81   21.462  376.968   3.0147  374.263   2.8672 2.704773 4.160415 
1 1 1    7   20   10 o  282.345   1.8454  797.393   10.394  793.266   14.184  802.180   15.275  281.563   2.5189  283.128   2.6976 -1.564697 3.690748 
1 1 1    7   20   11 o  200.689   1.6738  400.798   6.5939  414.194   10.450  391.936   8.4995  203.451   2.5682  197.928   2.1471 5.522522 3.347523 
1 1 1    7   20   12 o  153.009   1.1783  234.203   3.6054  236.708   5.0866  231.673   5.1110  153.832   1.6533  152.186   1.6792 1.645416 2.356504 
1 1 1    7   20   13 o   93.378   1.2936   87.177   2.4097   86.558   3.2862   87.897   3.5438   93.021   1.7664   93.736   1.8903 -0.7144318 2.587183 
1 1 1    7   20   14 o  108.779   1.1826  118.362   2.5726  120.505   3.6495  116.245   3.6271  109.758   1.6625  107.800   1.6823 1.957886 2.365202 
1 1 1    7   20   15 o  189.655   1.2007  359.786   4.5540  356.603   6.4018  363.048   6.4796  188.806   1.6953  190.505   1.7006 -1.698364 2.401330 
1 1 1    7   20   16 o  229.733   1.3228  528.013   6.0776  529.222   8.6168  526.817   8.5735  229.995   1.8733  229.472   1.8681 0.5227509 2.645537 
1 1 1    7   20   17 o  109.809   1.0936  120.658   2.4008  122.651   3.3712  118.607   3.4200  110.729   1.5223  108.887   1.5704 1.842018 2.187115 
1 1 1    7   20   18 o  192.150   1.2010  369.381   4.6129  369.406   6.4205  369.354   6.6321  192.158   1.6706  192.142   1.7258 0.1623535E-01 2.401971 
1 1 1    7   20   19 o  118.547   1.0411  140.561   2.4677  139.570   3.4489  141.600   3.5324  118.119   1.4599  118.974   1.4845 -0.8551788 2.082121 
1 1 1    7   20   20 o   66.344   1.2654   44.010   1.6784   42.402   2.3417   45.709   2.4069   65.099   1.7986   67.589   1.7805 -2.490707 2.530856 
1 1 1    7   20   21 o  161.415   1.1011  260.491   3.5385  262.508   5.2713  258.837   4.7738  161.979   1.6272  160.850   1.4839 1.129593 2.202213 
1 1 1    7   20   22 o   49.583   1.4270   24.588   1.4144   23.542   1.9726   25.695   2.0291   48.498   2.0337   50.668   2.0023 -2.169262 2.853998 
1 1 1    7   20   23 o   60.988   1.1770   37.219   1.4356   37.690   2.0359   36.753   2.0246   61.371   1.6587   60.604   1.6704 0.7674637 2.354016 
1 1 1    7   20   24 f   25.373   2.7178   6.8852   1.2782   8.6112   1.7277   4.7981   1.8999   29.311   2.9472   21.435   4.5673 7.875961 5.435697 
1 1 1    7   20   25 o  112.131   0.9539  125.876   2.1344  126.976   2.9290  124.630   3.1168  112.656   1.3000  111.606   1.3964 1.049843 1.907801 
1 1 1    7   20   26 o  116.552   0.9037  135.898   2.1065  134.289   2.9631  137.543   2.9953  115.854   1.2788  117.249   1.2773 -1.395035 1.807437 
1 1 1    7   20   27 o   63.290   1.0076   40.074   1.2751   41.503   1.8175   38.688   1.7892   64.402   1.4111   62.179   1.4387 2.223064 2.015234 
1 1 1    7   20   28 o   65.739   0.9585   43.243   1.2599   43.199   1.7648   43.289   1.7994   65.705   1.3430   65.772   1.3679 -0.6780243E-01 1.916944 
1 1 1    7   20   29 o  116.309   0.8525  135.354   1.9830  135.682   2.8167  135.032   2.7922  116.449   1.2094  116.170   1.2018 0.2784653 1.704988 
1 1 1    7   20   30 o   21.049   2.1760   4.4532   0.9133   4.0298   1.2833   4.8878   1.3002   20.030   3.2033   22.067   2.9459 -2.037123 4.351951 
1 1 1    7   20   31 o   29.971   1.5122   9.0176   0.9001   10.415   1.2896   7.6902   1.2568   32.243   1.9999   27.699   2.2687 4.544653 3.024328 
1 1 1    7   20   32 o   26.074   1.6169   6.8150   0.8430   6.9957   1.2006   6.6392   1.1840   26.416   2.2725   25.733   2.3006 0.6828499 3.233713 
1 1 1    7   20   33 o   83.870   0.8373   70.473   1.3990   69.491   2.0639   71.309   1.9028   83.326   1.2384   84.415   1.1271 -1.088936 1.674509 
1 1 1    7   20   34 o   75.083   0.7595   56.411   1.1404   57.332   1.6190   55.503   1.6066   75.692   1.0694   74.474   1.0787 1.217621 1.518947 
1 1 1    7   20   35 o   61.575   0.8542   37.948   1.0344   37.965   1.6175   37.937   1.3454   61.581   1.3133   61.569   1.0926 0.1251602E-01 1.708411 
1 1 1    7   20   36 o   55.139   0.7852   30.422   0.8658   31.024   1.2363   29.842   1.2129   55.674   1.1103   54.603   1.1107 1.071522 1.570471 
1 1 1    7   20   37 o  104.767   0.7283  109.880   1.5257  111.802   2.1491  107.927   2.1663  105.692   1.0167  103.842   1.0431 1.850281 1.456577 
1 1 1    7   20   38 o   34.080   0.9865   11.634   0.6718   11.658   0.9707   11.612   0.9307   34.112   1.4228   34.047   1.3668 0.6506729E-01 1.972933 
1 1 1    7   20   39 o   86.673   0.6581   75.160   1.1406   76.757   1.6325   73.638   1.5942   87.572   0.9321   85.774   0.9293 1.797646 1.316196 
1 1 1    7   20   40 o   42.905   0.8170   18.447   0.6995   18.272   1.0212   18.602   0.9602   42.710   1.1954   43.100   1.1139 -0.3894310 1.633974 
1 1 1    7   20   41 o   40.006   0.8211   15.992   0.6552   16.547   0.9693   15.525   0.8891   40.642   1.1924   39.370   1.1291 1.272026 1.642210 
1 1 1    7   20   42 o   57.731   0.6864   33.351   0.7917   33.890   1.1504   32.865   1.0912   58.173   0.9888   57.290   0.9524 0.8829727 1.372860 
1 1 1    7   20   43 o   79.538   0.6282   63.296   0.9988   65.139   1.4382   61.579   1.3882   80.655   0.8916   78.421   0.8851 2.234245 1.256320 
1 1 1    7   20   44 o   41.469   0.7525   17.307   0.6177   16.680   0.9341   17.795   0.8235   40.791   1.1449   42.146   0.9770 -1.355061 1.505082 
1 1 1    7   20   45 o   44.043   0.6264   19.476   0.5499   18.824   0.8035   20.050   0.7543   43.345   0.9269   44.742   0.8430 -1.396606 1.252871 
1 1 1    7   20   46 o   39.658   0.7201   15.776   0.5710   15.544   0.8133   16.002   0.8019   39.369   1.0329   39.948   1.0036 -0.5792847 1.440170 
1 1 1    7   20   47 o   8.9108   2.1183   0.7606   0.4450   0.8754   0.6651   0.6675   0.5987   9.3814   3.0745   8.4402   2.9148 0.9411688 4.236584 
1 1 1    7   20   48 o   8.4012   2.0447   0.6684   0.4161   0.6696   0.5722   0.6671   0.6062   8.3637   2.8517   8.4387   2.9311 -0.7499504E-01 4.089491 
1 1 1    7   20   49 o   45.119   0.5120   20.402   0.4620   20.123   0.6473   20.692   0.6596   44.805   0.7223   45.434   0.7258 -0.6292610 1.024019 
1 1 1    7   20   50 o   31.476   0.5864   9.9434   0.3689   9.9445   0.5301   9.9423   0.5138   31.476   0.8421   31.476   0.8162 -0.1277924E-03 1.172715 
1 1 1    7   20   51 o   7.0223   1.6341   0.4872   0.2675   0.5838   0.3865   0.3982   0.3707   7.5048   2.3316   6.5398   2.2902 0.9650364 3.268294 
1 1 1    7   20   52 o   19.478   0.5903   3.8248   0.2271   3.7489   0.3480   3.8811   0.2997   19.301   0.9015   19.656   0.7623 -0.3552761 1.180578 
1 1 1    7   20   53 o   16.109   0.6217   2.6246   0.1968   2.5503   0.3061   2.6769   0.2569   15.902   0.9623   16.315   0.7873 -0.4126997 1.243346 
1 1 1    7   20   54 f   34.763   0.3043   12.118   0.2101   12.045   0.3159   12.175   0.2813   34.665   0.4556   34.860   0.4035 -0.1954002 0.6085839 
1 1 1    7   20   55 o   5.4657   1.2596   0.3028   0.1571   0.3214   0.2360   0.2880   0.2105   5.6108   1.8315   5.3206   1.7298 0.2902479 2.519211 
1 1 1    7   20   56 o   23.988   0.2493   5.8411   0.1100   5.5720   0.1971   5.9631   0.1326   23.572   0.4180   24.405   0.2718 -0.8330746 0.4985687 
1 1 1    7   20   57 o   20.909   0.1672   4.3825   0.0698   4.5178   0.0971   4.2374   0.1005   21.244   0.2285   20.573   0.2443 0.6712704 0.3344614 
1 1 1    7   20   58 o   11.022   0.2586   1.2433   0.0525   1.2846   0.0636   1.1546   0.0931   11.323   0.2809   10.721   0.4343 0.6024780 0.5172195 
1 1 1    7   20   59 o   4.5187   0.9591   0.2025   0.0889   0.1668   0.1075   0.2798   0.1580   3.9795   1.2285   5.0578   1.4732 -1.078292 1.918210 
1 1 1    7   20   60 o   4.0149   0.8680   0.1759   0.0697   0.1893   0.0783   0.1248   0.1528   4.2001   0.9532   3.8297   1.4508 0.3704078 1.735974 
1 1 1    7   20   61 o   7.9911   1.0109   0.7305   0.1531   0.8511   0.2042   0.5755   0.2315   8.9593   1.1396   7.0228   1.6701 1.936454 2.021901 
1 1 1    7   20   62 o   4.0515   1.1551   0.1284   0.1436   0.1432   0.1916   0.1094   0.2168   4.0724   1.6038   4.0306   1.6627 0.4177237E-01 2.310150 
1 1 1    7   20   63 o   4.7421   1.0953   0.2351   0.1279   0.0993   0.1707   0.4090   0.1931   3.6687   1.4879   5.8155   1.6078 -2.146730 2.190639 
1 1 1    7   20   64 o   3.7073   1.0517   0.1175   0.1184   0.0951   0.1594   0.1451   0.1767   3.5196   1.4344   3.8950   1.5383 -0.3753726 2.103307 
1 1 1    7   20   65 o   6.5890   0.8538   0.5072   0.1080   0.4782   0.1461   0.5422   0.1604   6.3943   1.1869   6.7837   1.2276 -0.3893714 1.707542 
1 1 1    7   20   66 o   2.9846   0.9104   0.0415   0.1001   0.0743   0.1348   0.0013   0.1493   3.1202   1.3006   2.8490   1.2741 0.2712026 1.820706 
1 1 1    7   20   67 o   2.8308   0.8609   0.0229   0.0914   0.0886   0.1276  -0.0462   0.1309   3.1658   1.2856   2.4957   1.1452 0.6701231 1.721740 
1 1 1    7   20   68 o   9.5969   0.4209   0.9626   0.0805   0.9490   0.1180   0.9744   0.1101   9.5161   0.6203   9.6778   0.5690 -0.1616964 0.8417003 
1 1 1    7   20   69 o   4.2928   0.8280   0.2237   0.0731   0.2293   0.1015   0.2176   0.1053   4.3618   1.1477   4.2239   1.1939 0.1379890 1.656060 
1 1 1    7   20   70 o   3.9064   0.7903   0.1818   0.0655   0.1507   0.0917   0.2142   0.0935   3.5697   1.1398   4.2431   1.0951 -0.6734793 1.580637 
1 1 1    7   20   71 o   2.8519   0.7663   0.0767   0.0609   0.0536   0.0844   0.1018   0.0881   2.6272   1.0542   3.0765   1.1123 -0.4492931 1.532550 
1 1 1    7   20   72 o   2.8132   0.7107   0.0781   0.0530   0.1196   0.0743   0.0351   0.0756   3.2302   1.0257   2.3961   0.9842 0.8340173 1.421469 
1 1 1    7   20   73 o   2.5083   0.7378   0.0352   0.0616   0.0527   0.0828   0.0136   0.0920   2.6063   1.0450   2.4104   1.0419 0.1958573 1.475671 
1 1 1    7   21    0 o  155.958   1.2558  243.361   5.5380  243.361   5.5380  243.361   5.5380  155.958   1.7760  155.958   1.7760 0.000000 0.000000 
1 1 1    7   21    1 o  209.760   1.6007  440.025   6.7123  433.935   9.3319  446.553   9.6620  208.259   2.2404  211.262   2.2867 -3.003876 3.201370 
1 1 1    7   21    2 o  332.699   1.9288  1107.71   12.834  1110.39   18.201  1105.05   18.099  333.100   2.7321  332.298   2.7233 0.8021240 3.857547 
1 1 1    7   21    3 o  148.205   1.6827  219.763   4.9473  219.857   7.4899  219.690   6.5893  148.228   2.5265  148.182   2.2234 0.4553223E-01 3.365486 
1 1 1    7   21    4 o  473.094   2.6113  2241.10   24.706  2225.82   34.678  2256.85   35.206  471.460   3.6777  474.729   3.7080 -3.269165 5.222541 
1 1 1    7   21    5 o  134.677   1.3785  181.443   3.7093  181.625   5.3676  181.277   5.1318  134.741   1.9918  134.614   1.9061 0.1267242 2.756943 
1 1 1    7   21    6 o  195.671   1.5526  383.030   6.0751  381.159   8.5086  384.977   8.6768  195.184   2.1796  196.158   2.2117 -0.9737549 3.105212 
1 1 1    7   21    7 o  178.842   1.6405  318.509   5.7958  310.708   7.5802  329.487   8.9926  176.225   2.1507  181.458   2.4779 -5.232346 3.281079 
1 1 1    7   21    8 o  284.067   1.6926  807.360   9.6143  803.241   13.439  811.679   13.760  283.326   2.3717  284.807   2.4156 -1.480988 3.385297 
1 1 1    7   21    9 o  198.563   1.4515  394.807   5.7145  397.124   7.6107  391.814   8.6520  199.238   1.9100  197.888   2.1861 1.349457 2.902919 
1 1 1    7   21   10 o  100.739   1.3463  101.487   2.7072  100.871   3.7084  102.190   3.9613  100.413   1.8466  101.065   1.9598 -0.6517410 2.692674 
1 1 1    7   21   11 o  282.624   1.5291  799.245   8.6434  797.559   12.215  800.938   12.233  282.326   2.1632  282.923   2.1618 -0.5975037 3.058264 
1 1 1    7   21   12 o   26.070   3.2810   6.9145   1.6750   6.4613   2.3214   7.4066   2.4193   24.963   4.8219   27.178   4.4508 -2.215559 6.562047 
1 1 1    7   21   13 o  165.120   1.1211  272.735   3.7024  274.975   5.2526  270.523   5.2194  165.794   1.5841  164.446   1.5870 1.347870 2.242285 
1 1 1    7   21   14 o  166.720   1.1207  278.056   3.7369  279.229   5.3037  276.898   5.2660  167.069   1.5873  166.370   1.5826 0.6987152 2.241441 
1 1 1    7   21   15 o   97.998   1.2187   96.227   2.3843   99.149   3.3070   93.063   3.4408   99.552   1.6610   96.445   1.7838 3.106972 2.437367 
1 1 1    7   21   16 o  150.295   1.1748  225.796   3.5266  229.660   5.1383  222.355   4.8490  151.508   1.6957  149.082   1.6263 2.426010 2.349520 
1 1 1    7   21   17 o  132.466   1.0230  175.449   2.7096  171.781   3.7773  179.338   3.8891  131.041   1.4413  133.892   1.4523 -2.851013 2.046090 
1 1 1    7   21   18 o   79.703   1.1372   63.384   1.8100   66.790   2.6499   60.406   2.4783   81.704   1.6217   77.702   1.5947 4.001968 2.274417 
1 1 1    7   21   19 o  116.963   0.9900  136.826   2.3152  138.409   3.3171  135.322   3.2330  117.622   1.4101  116.303   1.3899 1.318398 1.979927 
1 1 1    7   21   20 o  109.425   1.1149  119.800   2.4394  116.449   3.4321  123.220   3.4677  107.879   1.5907  110.972   1.5624 -3.093071 2.229718 
1 1 1    7   21   21 o  168.795   1.0948  285.019   3.6812  285.975   5.4582  284.221   4.9858  169.050   1.6144  168.540   1.4791 0.5101471 2.189534 
1 1 1    7   21   22 o   73.829   1.0314   54.540   1.5229   54.101   2.1496   54.982   2.1579   73.531   1.4617   74.128   1.4555 -0.5964355 2.062773 
1 1 1    7   21   23 o   89.750   0.9431   80.584   1.6927   81.457   2.4099   79.735   2.3782   90.229   1.3354   89.271   1.3320 0.9587326 1.886166 
1 1 1    7   21   24 o   41.322   1.4765   17.115   1.2157   17.299   1.6549   16.900   1.7919   41.566   1.9906   41.079   2.1811 0.4869766 2.952930 
1 1 1    7   21   25 o  214.689   1.1829  461.334   5.0789  459.462   7.1510  463.239   7.2148  214.250   1.6688  215.128   1.6769 -0.8778992 2.365775 
1 1 1    7   21   26 o   78.595   0.8947   61.804   1.4063   61.480   1.9762   62.136   2.0016   78.386   1.2605   78.803   1.2700 -0.4164047 1.789354 
1 1 1    7   21   27 o  139.955   0.9093  195.995   2.5451  197.070   3.6212  194.944   3.5779  140.334   1.2902  139.576   1.2817 0.7583160 1.818630 
1 1 1    7   21   28 o   65.888   0.9113   43.442   1.2009   43.126   1.6910   43.763   1.7057   65.647   1.2879   66.130   1.2897 -0.4830856 1.822625 
1 1 1    7   21   29 f   40.584   1.1889   16.494   0.9648   16.288   1.3713   16.697   1.3578   40.332   1.7001   40.836   1.6625 -0.5043983 2.377821 
1 1 1    7   21   30 o   67.322   0.8503   45.343   1.1448   44.647   1.6033   46.068   1.6351   66.794   1.2001   67.849   1.2049 -1.054436 1.700650 
1 1 1    7   21   31 o   88.970   0.8563   79.109   1.5164   78.119   2.0406   80.330   2.2661   88.353   1.1548   89.587   1.2648 -1.234673 1.712650 
1 1 1    7   21   32 o   92.543   0.7558   85.699   1.3988   85.955   1.9869   85.448   1.9697   92.680   1.0719   92.406   1.0658 0.2738724 1.511556 
1 1 1    7   21   33 o   65.498   0.7699   42.909   1.0083   43.933   1.4474   41.945   1.4054   66.256   1.0923   64.740   1.0854 1.516121 1.539876 
1 1 1    7   21   34 o   61.557   0.7671   37.925   0.9444   37.965   1.3341   37.884   1.3371   61.590   1.0831   61.524   1.0866 0.6545258E-01 1.534202 
1 1 1    7   21   35 o   68.210   0.7529   46.633   1.0241   45.626   1.4976   47.518   1.4035   67.514   1.1091   68.905   1.0184 -1.390770 1.505783 
1 1 1    7   21   36 o   53.463   0.7901   28.553   0.8406   29.215   1.2597   28.021   1.1287   54.018   1.1660   52.909   1.0667 1.109844 1.580281 
1 1 1    7   21   37 o   64.783   0.7464   42.016   0.9670   41.873   1.3733   42.157   1.3619   64.673   1.0617   64.893   1.0493 -0.2200470 1.492772 
1 1 1    7   21   38 o   78.026   0.6944   60.937   1.0827   61.120   1.5657   60.770   1.4988   78.136   1.0019   77.915   0.9618 0.2205048 1.388882 
1 1 1    7   21   39 o   50.401   0.7611   25.431   0.7670   25.124   1.0712   25.754   1.0987   50.089   1.0693   50.712   1.0833 -0.6230087 1.522128 
1 1 1    7   21   40 o   66.558   0.6692   44.320   0.8898   45.039   1.2931   43.673   1.2262   67.068   0.9640   66.047   0.9283 1.021347 1.338308 
1 1 1    7   21   41 o   33.966   0.8987   11.622   0.6072   10.888   0.8884   12.266   0.8318   32.949   1.3481   34.983   1.1889 -2.033768 1.797415 
1 1 1    7   21   42 o   13.889   1.9826   1.9857   0.5409   2.4753   0.7901   1.5538   0.7420   15.646   2.5249   12.132   3.0573 3.514456 3.965105 
1 1 1    7   21   43 o   14.115   1.7062   2.0746   0.4645   1.7625   0.6739   2.3569   0.6410   12.946   2.6922   15.285   2.0968 -2.338651 3.412380 
1 1 1    7   21   44 o   60.449   0.5330   36.597   0.6436   36.484   0.9330   36.699   0.8888   60.357   0.7729   60.540   0.7341 -0.1825256 1.065983 
1 1 1    7   21   45 o   17.676   1.1189   3.1157   0.3933   3.6176   0.5876   2.7084   0.5294   18.955   1.5499   16.396   1.6143 2.558800 2.237862 
1 1 1    7   21   46 o   15.668   1.4259   2.4929   0.4079   2.4701   0.7467   2.5026   0.4870   15.576   2.3970   15.760   1.5450 -0.1844835 2.851791 
1 1 1    7   21   47 o   44.558   0.4826   19.810   0.4271   20.553   0.6479   19.238   0.5679   45.291   0.7153   43.826   0.6479 1.464905 0.9651067 
1 1 1    7   21   48 o   21.155   0.8678   4.5024   0.3668   4.6251   0.5334   4.3923   0.5052   21.426   1.2447   20.884   1.2094 0.5418472 1.735537 
1 1 1    7   21   49 o   7.4778   1.9092   0.3333   0.3793  -0.0043   0.4761   0.9195   0.6274   5.5680   2.3874   9.3877   2.9800 -3.819774 3.818366 
1 1 1    7   21   50 o   25.428   0.6705   6.5181   0.3403   6.7853   0.4734   6.2324   0.4896   25.975   0.9113   24.882   0.9837 1.092415 1.340994 
1 1 1    7   21   51 o   10.572   1.2681   1.1187   0.2570   1.5292   0.4077   0.8483   0.3310   12.229   1.6671   8.9155   1.9113 3.313765 2.536208 
1 1 1    7   21   52 o   11.143   1.0771   1.2422   0.2374   1.4676   0.3703   1.0849   0.3093   11.980   1.5456   10.306   1.5007 1.673217 2.154287 
1 1 1    7   21   53 o   17.929   0.5670   3.2135   0.2024   3.5190   0.3043   2.9708   0.2712   18.686   0.8142   17.173   0.7895 1.513020 1.134093 
1 1 1    7   21   54 o   5.9317   1.2726   0.3742   0.1701   0.2382   0.2567   0.4807   0.2271   5.1908   1.8967   6.6726   1.6973 -1.481740 2.545216 
1 1 1    7   21   55 o   4.7716   1.2158   0.1951   0.1581   0.0273   0.2468   0.3118   0.2058   4.0927   1.7356   5.4504   1.7030 -1.357753 2.431578 
1 1 1    7   21   56 o   7.4721   1.0000   0.6503   0.1361   0.4142   0.2254   0.7857   0.1707   6.1617   1.7481   8.7825   0.9716 -2.620829 1.999930 
1 1 1    7   21   57 o   21.525   0.2440   4.6251   0.0921   4.6929   0.1813   4.6014   0.1070   21.616   0.4194   21.435   0.2496 0.1819344 0.4880035 
1 1 1    7   21   58 o   14.330   0.1838   2.0563   0.0525   2.0404   0.0713   2.0751   0.0776   14.270   0.2499   14.389   0.2697 -0.1185789 0.3676158 
1 1 1    7   21   59 o   4.9216   0.7438   0.2405   0.0759   0.1012   0.0988   0.4411   0.1186   3.3025   1.1797   6.5406   0.9064 -3.238152 1.487680 
1 1 1    7   21   60 o   6.6106   0.6886   0.5524   0.0500   0.5776   0.0531   0.3570   0.1481   7.5780   0.3505   5.6432   1.3319 1.934817 1.377270 
1 1 1    7   21   61 o   6.6960   0.5521   0.4782   0.0386   0.4810   0.0402   0.4456   0.1379   6.9189   0.2907   6.4731   1.0653 0.4457417 1.104205 
1 1 1    7   21   62 f   6.4359   1.0386   0.4888   0.1302   0.5085   0.1747   0.4642   0.1954   6.6516   1.3604   6.2202   1.5696 0.4314733 2.077122 
1 1 1    7   21   63 o   7.6041   0.7865   0.6341   0.1187   0.6231   0.1580   0.6483   0.1798   7.5698   1.0435   7.6384   1.1770 -0.6855249E-01 1.572995 
1 1 1    7   21   64 o   3.3418   0.9736   0.0721   0.1109   0.1610   0.1519  -0.0295   0.1623   3.8093   1.4456   2.8743   1.3046 0.9349434 1.947257 
1 1 1    7   21   65 o   6.5227   0.7886   0.4899   0.0996   0.4044   0.1342   0.5949   0.1487   5.7936   1.1984   7.2518   1.0254 -1.458158 1.577272 
1 1 1    7   21   66 o   2.6341   0.8393  -0.0177   0.0935  -0.0324   0.1283  -0.0011   0.1365   2.5293   1.1511   2.7389   1.2217 -0.2095714 1.678614 
1 1 1    7   21   67 o   6.1458   0.6891   0.4291   0.0814   0.5022   0.1146   0.3548   0.1156   6.7915   0.8438   5.5001   1.0897 1.291420 1.378241 
1 1 1    7   21   68 o   3.1318   0.8474   0.0950   0.0757   0.0546   0.1057   0.1377   0.1086   2.8025   1.1588   3.4610   1.2367 -0.6585324 1.694732 
1 1 1    7   21   69 o   4.0471   0.7855   0.1954   0.0670   0.1464   0.0942   0.2455   0.0953   3.5254   1.1574   4.5688   1.0625 -1.043437 1.571098 
1 1 1    7   21   70 o   6.2684   0.5053   0.4103   0.0627   0.5013   0.0957   0.3419   0.0830   6.8759   0.6959   5.6610   0.7328 1.214839 1.010573 
1 1 1    7   21   71 o   3.3548   0.7923   0.1299   0.0625   0.1351   0.0882   0.1247   0.0885   3.4080   1.1194   3.3016   1.1216 0.1063499 1.584650 
1 1 1    7   21   72 o   3.0288   0.7616   0.0968   0.0599   0.0570   0.0867   0.1331   0.0829   2.6733   1.0703   3.3842   1.0838 -0.7108920 1.523210 
1 1 1    7   22    0 o  287.347   1.5512  826.093   12.605  826.093   12.605  826.093   12.605  287.347   2.1937  287.347   2.1937 0.000000 0.000000 
1 1 1    7   22    1 o   91.807   1.2567   84.261   2.3030   83.382   3.1537   85.265   3.3711   91.296   1.7272   92.319   1.8258 -1.023079 2.513305 
1 1 1    7   22    2 o  168.990   1.1562  285.678   3.9074  285.582   5.4837  285.777   5.5690  168.962   1.6228  169.019   1.6475 -0.5688477E-01 2.312462 
1 1 1    7   22    3 o  206.319   1.2516  425.857   5.1648  425.729   7.2947  425.985   7.3135  206.288   1.7681  206.350   1.7721 -0.6195068E-01 2.503294 
1 1 1    7   22    4 o  135.937   1.2455  184.838   3.3787  185.317   4.9478  184.420   4.6250  136.100   1.8177  135.774   1.7032 0.3261871 2.490966 
1 1 1    7   22    5 o   17.204   4.0265   2.4945   1.7611   0.4482   2.5081   4.4845   2.4734   13.594   5.6347   20.814   5.7533 -7.219688 8.053011 
1 1 1    7   22    6 o  223.397   1.4316  499.336   6.3957  501.050   9.1070  497.668   8.9839  223.774   2.0349  223.019   2.0142 0.7553406 2.863132 
1 1 1    7   22    7 o  137.772   1.2117  189.895   3.3388  190.565   4.7221  189.226   4.7214  138.015   1.7107  137.529   1.7165 0.4859924 2.423435 
1 1 1    7   22    8 o   81.714   2.1392   66.543   3.2028   66.067   3.8204   67.668   5.8749   81.247   2.3511   82.180   3.5744 -0.9323196 4.278336 
1 1 1    7   22    9 o  409.789   2.2769  1681.94   18.660  1689.43   26.544  1674.63   26.238  410.688   3.2316  408.891   3.2084 1.797333 4.553823 
1 1 1    7   22   10 o  235.810   1.6435  556.553   7.7510  555.958   10.956  557.149   10.967  235.684   2.3243  235.936   2.3242 -0.2523193 3.286983 
1 1 1    7   22   11 o  218.647   1.3859  478.222   6.0576  473.540   8.4237  483.237   8.7172  217.541   1.9361  219.754   1.9834 -2.212570 2.771736 
1 1 1    7   22   12 o  175.305   1.2275  307.486   4.3030  307.841   6.0334  307.119   6.1386  175.408   1.7198  175.201   1.7519 0.2074738 2.454967 
1 1 1    7   22   13 o  352.459   1.9813  1243.48   13.959  1226.07   19.383  1262.23   20.120  349.904   2.7698  355.015   2.8337 -5.110931 3.962521 
1 1 1    7   22   14 o   91.528   1.2339   83.906   2.2529   85.028   3.0883   82.630   3.2937   92.185   1.6751   90.872   1.8123 1.313141 2.467827 
1 1 1    7   22   15 o   87.737   1.4456   77.782   2.4934   81.541   3.2861   72.680   3.8280   90.268   1.8202   85.207   2.2463 5.061562 2.891224 
1 1 1    7   22   16 o   87.968   1.0207   77.334   1.7947   73.846   2.4937   81.081   2.5849   85.913   1.4513   90.023   1.4357 -4.110481 2.041436 
1 1 1    7   22   17 o   76.861   1.0670   59.064   1.6395   57.550   2.2780   60.690   2.3613   75.840   1.5018   77.881   1.5160 -2.040855 2.133938 
1 1 1    7   22   18 o  154.003   1.0144  237.281   3.1242  238.678   4.4504  235.925   4.3867  154.449   1.4407  153.556   1.4284 0.8925629 2.028789 
1 1 1    7   22   19 o   68.852   1.1936   47.324   1.6317   48.424   2.4734   46.476   2.1713   69.556   1.7780   68.149   1.5930 1.407173 2.387237 
1 1 1    7   22   20 o  131.699   0.9945  173.782   2.6101  170.600   3.8376  176.521   3.5604  130.572   1.4695  132.826   1.3403 -2.253769 1.988934 
1 1 1    7   22   21 o   88.078   1.1121   77.351   1.9301   79.276   3.0160   76.016   2.5117   88.997   1.6945   87.159   1.4409 1.838135 2.224252 
1 1 1    7   22   22 o   86.347   1.2013   74.419   2.0192   73.725   2.5696   75.539   3.2647   85.831   1.4969   86.863   1.8792 -1.031136 2.402552 
1 1 1    7   22   23 o   35.131   1.5642   12.368   1.0957   11.126   1.5328   13.665   1.5667   33.324   2.2999   36.937   2.1208 -3.612587 3.128454 
1 1 1    7   22   24 o   74.060   0.9784   54.929   1.4456   55.474   1.9813   54.309   2.1140   74.455   1.3305   73.665   1.4349 0.7901764 1.956828 
1 1 1    7   22   25 o  167.562   0.9958  281.000   3.3369  281.795   4.7392  280.218   4.6993  167.797   1.4122  167.328   1.4042 0.4693451 1.991502 
1 1 1    7   22   26 o  113.306   0.8507  128.447   1.9277  126.802   2.7082  130.136   2.7446  112.571   1.2029  114.041   1.2033 -1.470169 1.701466 
1 1 1    7   22   27 o   61.724   0.9138   38.105   1.1275   36.519   1.5749   39.772   1.6151   60.407   1.3036   63.041   1.2809 -2.634018 1.827590 
1 1 1    7   22   28 o  107.462   0.8095  115.517   1.7394  117.520   2.4914  113.612   2.4297  108.370   1.1495  106.554   1.1401 1.816833 1.618985 
1 1 1    7   22   29 o   20.188   2.1487   4.2008   0.8291   3.2339   1.1650   5.1932   1.1802   17.631   3.4261   22.746   2.5943 -5.114658 4.297496 
1 1 1    7   22   30 o  111.022   0.7852  123.316   1.7432  125.066   2.4945  121.646   2.4370  111.791   1.1157  110.253   1.1052 1.538528 1.570417 
1 1 1    7   22   31 o   70.503   0.8251   49.744   1.1616   49.636   1.5982   49.865   1.6913   70.423   1.1347   70.582   1.1981 -0.1590805 1.650172 
1 1 1    7   22   32 o   10.605   2.7071   0.9450   0.7370   0.9301   1.0654   0.9586   1.0205   10.623   3.8660   10.587   3.7905 0.3621960E-01 5.414196 
1 1 1    7   22   33 o   33.041   1.2064   10.933   0.7962   11.110   1.1596   10.775   1.0951   33.292   1.7416   32.790   1.6698 0.5015640 2.412769 
1 1 1    7   22   34 o   70.044   0.7603   49.108   1.0644   49.191   1.5348   49.031   1.4774   70.100   1.0947   69.989   1.0554 0.1110992 1.520632 
1 1 1    7   22   35 o   45.356   0.8884   20.613   0.8041   20.447   1.1748   20.760   1.1030   45.181   1.3001   45.531   1.2112 -0.3498116 1.776862 
1 1 1    7   22   36 o   60.811   0.7808   36.968   0.9469   37.786   1.3999   36.277   1.2856   61.428   1.1395   60.194   1.0679 1.234245 1.561692 
1 1 1    7   22   37 o   84.345   0.7097   71.224   1.1972   71.446   1.6998   71.004   1.6866   84.476   1.0061   84.215   1.0013 0.2612381 1.419455 
1 1 1    7   22   38 o   29.605   1.0892   8.7867   0.6433   8.8566   0.9455   8.7264   0.8777   29.711   1.5912   29.498   1.4877 0.2132912 2.178360 
1 1 1    7   22   39 o   38.947   0.7992   15.216   0.6217   14.395   0.8827   16.024   0.8757   37.902   1.1645   39.993   1.0948 -2.091431 1.598354 
1 1 1    7   22   40 o   42.597   0.7097   18.181   0.6044   17.616   0.8557   18.744   0.8537   41.935   1.0202   43.259   0.9868 -1.324451 1.419339 
1 1 1    7   22   41 o   15.456   1.5667   2.4048   0.4829   2.4875   0.7147   2.3354   0.6552   15.696   2.2766   15.216   2.1530 0.4799004 3.133373 
1 1 1    7   22   42 o   42.029   0.6486   17.711   0.5447   17.256   0.7802   18.145   0.7610   41.499   0.9400   42.559   0.8940 -1.059784 1.297249 
1 1 1    7   22   43 o   31.840   0.7362   10.160   0.4680   10.289   0.6840   10.046   0.6418   32.029   1.0678   31.652   1.0137 0.3762417 1.472386 
1 1 1    7   22   44 o   63.179   0.5160   39.957   0.6516   40.627   0.9396   39.336   0.9044   63.687   0.7377   62.670   0.7216 1.017387 1.031900 
1 1 1    7   22   45 o   22.971   0.9085   5.2758   0.4014   5.4158   0.6702   5.1975   0.5013   23.190   1.4449   22.751   1.1017 0.4387360 1.817045 
1 1 1    7   22   46 o   15.348   1.1285   2.3521   0.3441   2.6453   0.5250   2.1313   0.4556   16.173   1.6230   14.522   1.5685 1.650877 2.257035 
1 1 1    7   22   47 o   17.777   0.8898   3.1805   0.3144   3.2303   0.4731   3.1410   0.4208   17.894   1.3218   17.660   1.1915 0.2344170 1.779552 
1 1 1    7   22   48 o   13.796   1.3962   2.0926   0.3421   2.3379   0.4245   1.6381   0.5779   15.202   1.3963   12.391   2.4182 2.810946 2.792355 
1 1 1    7   22   49 o   25.296   0.5437   6.4233   0.2737   6.4557   0.4085   6.3970   0.3686   25.348   0.8058   25.243   0.7301 0.1047745 1.087386 
1 1 1    7   22   50 o   8.8674   1.4985   0.8558   0.2678   0.5857   0.3817   1.1175   0.3757   7.4710   2.3163   10.264   1.9017 -2.792944 2.996981 
1 1 1    7   22   51 o   26.891   0.4839   7.2573   0.2598   7.3993   0.3799   7.1325   0.3562   27.135   0.7000   26.647   0.6683 0.4881096 0.9677650 
1 1 1    7   22   52 o   5.4484   1.4443   0.2411   0.2092   0.2848   0.3310   0.2120   0.2699   5.7672   2.1468   5.1295   1.9328 0.6376958 2.888654 
1 1 1    7   22   53 o   16.958   0.5815   2.8598   0.1915   3.0840   0.3157   2.7294   0.2408   17.458   0.9041   16.457   0.7316 1.001076 1.163058 
1 1 1    7   22   54 o   23.277   0.3581   5.4660   0.1637   5.3107   0.2551   5.5747   0.2134   22.984   0.5549   23.569   0.4528 -0.5850945 0.7161808 
1 1 1    7   22   55 o   9.8215   0.7735   0.9881   0.1513   0.9862   0.2243   0.9897   0.2050   9.8018   1.1442   9.8412   1.0413 -0.3934288E-01 1.547084 
1 1 1    7   22   56 o   9.7037   0.7114   0.9778   0.1301   0.9293   0.2219   1.0032   0.1606   9.4743   1.1710   9.9331   0.8083 -0.4587603 1.422867 
1 1 1    7   22   57 o   5.7068   1.0146   0.3808   0.1179   0.2431   0.1921   0.4639   0.1493   4.8362   1.6524   6.5773   1.1779 -1.741072 2.029273 
1 1 1    7   22   58 o   5.2568   0.9941   0.3125   0.1035   0.2779   0.1800   0.3297   0.1266   5.0164   1.5963   5.4971   1.1851 -0.4806070 1.988134 
1 1 1    7   22   59 o   9.7962   0.2226   0.9611   0.0434   0.9911   0.0654   0.9376   0.0579   9.9300   0.3295   9.6623   0.2995 0.2677259 0.4452722 
1 1 1    7   22   60 o   18.460   0.1729   3.4185   0.0638   3.3471   0.0896   3.4921   0.0910   18.264   0.2452   18.656   0.2438 -0.3918800 0.3458033 
1 1 1    7   22   61 o   3.0376   0.8841   0.0522   0.0861   0.0944   0.1001  -0.0676   0.1688   3.1897   1.1819   2.8856   1.3152 0.3041704 1.768179 
1 1 1    7   22   62 o   9.0976   0.3348   0.8543   0.0378   0.8576   0.0401   0.8275   0.1134   9.2430   0.2171   8.9521   0.6334 0.2909422 0.6695813 
1 1 1    7   22   63 o   2.9537   0.8598   0.0520   0.0558   0.0444   0.0591   0.1133   0.1679   2.3313   0.8969   3.5760   1.4671 -1.244635 1.719532 
1 1 1    7   22   64 o   6.6356   0.7818   0.5072   0.1012   0.4528   0.1366   0.5732   0.1505   6.1821   1.1478   7.0891   1.0617 -0.9070396 1.563587 
1 1 1    7   22   65 o   2.9479   0.8873   0.0314   0.0966  -0.0596   0.1391   0.1160   0.1341   2.5187   1.1656   3.3771   1.3382 -0.8583846 1.774636 
1 1 1    7   22   66 o   5.9291   0.8118   0.4187   0.0934   0.2975   0.1307   0.5453   0.1336   4.8609   1.3133   6.9973   0.9547 -2.136443 1.623613 
1 1 1    7   22   67 o   4.3622   0.9577   0.2412   0.0925   0.2162   0.1287   0.2678   0.1329   4.1413   1.3527   4.5831   1.3562 -0.4418530 1.915457 
1 1 1    7   22   68 o   3.4297   0.9045   0.1114   0.0890   0.0222   0.1212   0.2153   0.1309   2.7298   1.1881   4.1296   1.3642 -1.399761 1.809047 
1 1 1    7   22   69 o   2.7400   0.8448   0.0172   0.0862  -0.0063   0.1128   0.0502   0.1338   2.5043   1.1139   2.9757   1.2703 -0.4713581 1.689547 
1 1 1    7   22   70 o   2.8709   0.8118   0.0701   0.0707   0.0796   0.0966   0.0591   0.1036   2.9239   1.1422   2.8178   1.1538 0.1061108 1.623540 
1 1 1    7   22   71 o   2.5950   0.7822   0.0161   0.0714   0.0765   0.1124  -0.0246   0.0924   2.9978   1.2110   2.1922   0.9902 0.8055913 1.564337 
1 1 1    7   22   72 o   2.6086   0.7612   0.0441   0.0639   0.0460   0.0840   0.0415   0.0986   2.5615   1.0421   2.6556   1.1099 -0.9409165E-01 1.522451 
1 1 1    7   23    0 o   55.970   1.5306   31.479   2.4152   31.479   2.4152   31.479   2.4152   55.970   2.1646   55.970   2.1646 0.000000 0.000000 
1 1 1    7   23    1 o  219.915   1.3207  483.877   5.8084  479.513   8.1662  488.346   8.2632  218.912   1.8652  220.919   1.8702 -2.006561 2.641310 
1 1 1    7   23    2 o  236.583   1.3886  560.093   6.5705  559.089   9.2876  561.098   9.2967  236.371   1.9646  236.796   1.9630 -0.4245605 2.777256 
1 1 1    7   23    3 o   96.988   1.1757   94.108   2.2803   93.870   3.1978   94.356   3.2525   96.863   1.6507   97.113   1.6746 -0.2497253 2.351414 
1 1 1    7   23    4 o  286.528   1.5990  821.490   9.1220  824.284   13.571  819.188   12.321  286.960   2.3646  286.096   2.1532 0.8639832 3.198060 
1 1 1    7   23    5 o   98.930   1.1609   97.909   2.2966   97.345   3.2176   98.495   3.2789   98.640   1.6310   99.220   1.6524 -0.5803604 2.321718 
1 1 1    7   23    6 o  109.445   1.0325  119.821   2.2600  121.124   3.2105  118.540   3.1818  110.035   1.4589  108.855   1.4615 1.180092 2.065022 
1 1 1    7   23    7 o   93.595   1.1932   87.800   2.2283   90.314   3.0758   85.023   3.2327   95.010   1.6187   92.181   1.7534 2.828964 2.386366 
1 1 1    7   23    8 o   95.992   1.0896   92.446   2.0825   95.322   2.8410   89.106   3.0617   97.612   1.4552   94.371   1.6222 3.241196 2.179244 
1 1 1    7   23    9 o  159.282   1.0626  253.797   3.3847  251.090   4.7530  256.581   4.8211  158.421   1.5001  160.143   1.5052 -1.722595 2.125108 
1 1 1    7   23   10 o  113.407   1.0630  128.660   2.4108  127.524   3.3838  129.831   3.4356  112.899   1.4986  113.915   1.5080 -1.016197 2.125963 
1 1 1    7   23   11 o   90.914   1.1575   82.708   2.1046   83.291   2.9703   82.120   2.9825   91.236   1.6278   90.592   1.6461 0.6439590 2.315045 
1 1 1    7   23   12 o  120.657   1.1364  145.574   2.7408  142.761   3.8021  148.617   3.9545  119.445   1.5916  121.869   1.6225 -2.423607 2.272754 
1 1 1    7   23   13 o  157.694   1.1468  248.714   3.6153  252.964   5.2058  244.755   5.0246  158.993   1.6371  156.394   1.6064 2.598877 2.293590 
1 1 1    7   23   14 o  104.578   1.1025  109.539   2.3029  107.169   3.3220  111.732   3.1954  103.486   1.6050  105.671   1.5120 -2.184334 2.205035 
1 1 1    7   23   15 f   77.018   1.4080   59.909   2.1391   63.064   2.8463   55.814   3.2424   79.377   1.7929   74.659   2.1715 4.717789 2.816000 
1 1 1    7   23   16 o  115.430   1.1022  133.339   2.5446  132.350   3.5989  134.327   3.5983  115.002   1.5647  115.859   1.5529 -0.8563080 2.204470 
1 1 1    7   23   17 o   38.390   1.7945   14.744   1.3764   14.293   1.8949   15.248   2.0027   37.770   2.5084   39.009   2.5670 -1.238712 3.589097 
1 1 1    7   23   18 o   72.970   1.1172   53.217   1.6236   52.529   2.1913   54.056   2.4178   72.450   1.5122   73.491   1.6450 -1.040428 2.234447 
1 1 1    7   23   19 o  120.352   0.9707  144.734   2.3330  148.484   3.4100  141.434   3.1989  121.813   1.3997  118.890   1.3453 2.923706 1.941391 
1 1 1    7   23   20 o   80.942   1.4521   63.526   2.0086   69.665   4.1885   61.693   2.2890   83.370   2.5120   78.515   1.4577 4.855644 2.904300 
1 1 1    7   23   21 f  225.339   1.2805  508.226   5.7432  510.480   8.5604  506.381   7.7450  225.780   1.8957  224.899   1.7219 0.8807220 2.560998 
1 1 1    7   23   22 o  132.253   1.0312  175.115   2.7257  176.552   3.7926  173.580   3.9201  132.816   1.4278  131.689   1.4884 1.127686 2.062469 
1 1 1    7   23   23 o   89.957   0.8845   80.952   1.5882   80.563   2.1757   81.396   2.3238   89.728   1.2124   90.187   1.2883 -0.4591446 1.769052 
1 1 1    7   23   24 o   28.411   1.7452   8.2154   0.9708   10.093   1.3687   6.3155   1.3770   31.735   2.1565   25.087   2.7444 6.647625 3.490325 
1 1 1    7   23   25 o  107.354   0.8255  115.208   1.7714  111.990   2.4536  118.711   2.5600  105.791   1.1597  108.918   1.1752 -3.127411 1.651029 
1 1 1    7   23   26 o   40.353   1.1716   16.312   0.9449   17.133   1.3409   15.503   1.3316   41.363   1.6210   39.344   1.6922 2.018204 2.343284 
1 1 1    7   23   27 o   36.668   1.2012   13.468   0.8809   13.479   1.2386   13.457   1.2529   36.683   1.6883   36.653   1.7092 0.2962112E-01 2.402409 
1 1 1    7   23   28 o   39.056   1.1304   15.279   0.8829   15.476   1.2464   15.081   1.2509   39.309   1.5853   38.804   1.6119 0.5050812 2.260839 
1 1 1    7   23   29 o   24.008   1.7789   5.8414   0.8458   5.0437   1.2187   6.5826   1.1747   22.403   2.7200   25.612   2.2933 -3.208641 3.557761 
1 1 1    7   23   30 o   54.793   0.9211   30.053   1.0074   30.160   1.4740   29.959   1.3799   54.882   1.3428   54.703   1.2613 0.1791458 1.842291 
1 1 1    7   23   31 o   11.208   2.7522   1.1388   0.7586   0.9310   1.1043   1.3243   1.0438   10.718   3.9324   11.697   3.8517 -0.9790888 5.504456 
1 1 1    7   23   32 o   74.460   0.7964   55.483   1.1854   56.117   1.7094   54.895   1.6452   74.869   1.1416   74.052   1.1109 0.8171387 1.592887 
1 1 1    7   23   33 o   76.839   0.7648   59.107   1.1753   59.372   1.6683   58.847   1.6559   77.009   1.0832   76.669   1.0799 0.3409424 1.529541 
1 1 1    7   23   34 o   51.054   0.8505   26.113   0.8682   25.754   1.2390   26.459   1.2168   50.708   1.2217   51.400   1.1837 -0.6914673 1.701076 
1 1 1    7   23   35 o   16.526   2.1188   2.8624   0.6745   2.2710   0.9780   3.3988   0.9315   14.685   3.3953   18.368   2.5357 -3.682371 4.237635 
1 1 1    7   23   36 o   57.250   0.6968   32.711   0.7963   34.525   1.1706   31.149   1.0863   58.721   0.9968   55.778   0.9738 2.943703 1.393510 
1 1 1    7   23   37 o   14.555   2.1556   2.2409   0.5989   2.1275   0.9387   2.3188   0.7778   14.190   3.3560   14.921   2.7062 -0.7306166 4.311179 
1 1 1    7   23   38 o   25.167   1.0784   6.3354   0.5418   6.7446   0.7965   5.9830   0.7391   25.920   1.5364   24.414   1.5137 1.505861 2.156792 
1 1 1    7   23   39 o   38.171   0.7396   14.628   0.5628   14.187   0.8220   15.017   0.7723   37.626   1.0923   38.717   0.9973 -1.091606 1.479123 
1 1 1    7   23   40 o   56.030   0.6130   31.485   0.6857   32.314   0.9501   30.583   0.9907   56.804   0.8363   55.255   0.8965 1.548817 1.226029 
1 1 1    7   23   41 o   31.017   0.7788   9.5827   0.4809   10.348   0.7233   8.9759   0.6439   32.118   1.1260   29.916   1.0762 2.201435 1.557577 
1 1 1    7   23   42 o   29.713   0.7602   8.8619   0.4499   8.8169   0.6664   8.8996   0.6097   29.639   1.1242   29.787   1.0235 -0.1478252 1.520329 
1 1 1    7   23   43 o   24.703   0.8339   6.1180   0.4113   6.3205   0.6025   5.9412   0.5630   25.084   1.2010   24.323   1.1572 0.7603493 1.667818 
1 1 1    7   23   44 o   9.7461   1.9540   0.9992   0.3924   1.0100   0.6257   0.9922   0.5038   9.8242   2.9499   9.6679   2.5635 0.1563072 3.908071 
1 1 1    7   23   45 o   20.491   0.9080   4.2700   0.3671   3.9604   0.5550   4.5107   0.4893   19.809   1.4009   21.172   1.1557 -1.362389 1.816037 
1 1 1    7   23   46 o   27.965   0.6147   7.8241   0.3427   8.1942   0.5091   7.5174   0.4635   28.564   0.8911   27.365   0.8468 1.199444 1.229306 
1 1 1    7   23   47 o   27.487   0.6278   7.5974   0.3421   7.6175   0.4550   7.5712   0.5188   27.539   0.8260   27.436   0.9455 0.1028385 1.255534 
1 1 1    7   23   48 o   37.877   0.4345   14.390   0.3289   14.355   0.4736   14.422   0.4571   37.831   0.6260   37.923   0.6026 -0.9267426E-01 0.8689333 
1 1 1    7   23   49 o   6.6670   1.5350   0.4532   0.2350   0.4077   0.3532   0.4895   0.3149   6.4938   2.2390   6.8402   2.1004 -0.3463626 3.069987 
1 1 1    7   23   50 o   9.5090   1.1296   0.9308   0.2082   1.1302   0.3123   0.7712   0.2794   10.507   1.4860   8.5111   1.7016 1.995857 2.259120 
1 1 1    7   23   51 o   26.978   0.3871   7.3013   0.2061   7.3427   0.3188   7.2716   0.2701   27.036   0.5896   26.921   0.5017 0.1141949 0.7741454 
1 1 1    7   23   52 o   7.3805   1.3608   0.5961   0.2029   0.5923   0.2913   0.5997   0.2828   7.3550   1.9486   7.4059   1.9000 -0.5085802E-01 2.721574 
1 1 1    7   23   53 o   5.6619   1.3455   0.3092   0.1904   0.4765   0.2673   0.1370   0.2712   6.6013   1.9136   4.7225   1.8920 1.878788 2.691015 
1 1 1    7   23   54 o   4.9340   1.2345   0.2338   0.1559   0.1285   0.2448   0.3055   0.2021   4.5020   1.8000   5.3660   1.6901 -0.8640156 2.469097 
1 1 1    7   23   55 o   6.0940   1.2391   0.4024   0.1514   0.4446   0.2691   0.3828   0.1831   6.2972   1.9433   5.8908   1.5379 0.4064031 2.478261 
1 1 1    7   23   56 o   19.173   0.3179   3.8004   0.1004   3.5233   0.2113   3.8813   0.1141   18.672   0.5657   19.673   0.2900 -1.001953 0.6357049 
1 1 1    7   23   57 f   5.3410   1.0969   0.3265   0.1239   0.2778   0.2009   0.3563   0.1573   5.0380   1.6898   5.6440   1.3990 -0.6059122 2.193808 
1 1 1    7   23   58 o   4.5274   0.9788   0.2405   0.1052   0.0706   0.1873   0.3187   0.1271   3.6938   1.5359   5.3609   1.2139 -1.667065 1.957677 
1 1 1    7   23   59 o   3.7133   0.9598   0.1339   0.0904   0.1354   0.1519   0.1331   0.1125   3.8173   1.4467   3.6092   1.2618 0.2081401 1.919661 
1 1 1    7   23   60 o   4.2090   0.8589   0.2035   0.0750   0.2183   0.0917   0.1739   0.1300   4.4300   1.0499   3.9881   1.3595 0.4418583 1.717761 
1 1 1    7   23   61 o   3.2134   0.8322   0.0677   0.0718   0.0013   0.0890   0.1917   0.1217   2.3526   1.0209   4.0741   1.3145 -1.721471 1.664359 
1 1 1    7   23   62 o   6.0861   0.8937   0.4432   0.1048   0.4205   0.1664   0.4582   0.1348   5.7725   1.4440   6.3997   1.0535 -0.6272101 1.787423 
1 1 1    7   23   63 o   3.5547   0.9216   0.1455   0.0917   0.0408   0.1550   0.2017   0.1137   3.0687   1.3395   4.0407   1.2663 -0.9720111 1.843300 
1 1 1    7   23   64 o   4.1720   1.1435   0.2120   0.1355   0.1492   0.1768   0.3014   0.2110   3.7227   1.5127   4.6213   1.7154 -0.8985941 2.287073 
1 1 1    7   23   65 o   2.7498   0.9072  -0.0801   0.1225  -0.0417   0.1846  -0.1103   0.1638   2.9377   1.3531   2.5619   1.2088 0.3758287 1.814419 
1 1 1    7   23   66 o   5.0211   0.9974   0.3206   0.1164   0.1448   0.1612   0.5125   0.1684   3.6533   1.4607   6.3889   1.3586 -2.735579 1.994822 
1 1 1    7   23   67 o   2.3658   0.7949  -0.1206   0.1026  -0.1404   0.1518  -0.1039   0.1391   2.3691   1.1338   2.3625   1.1145 0.6593704E-02 1.589873 
1 1 1    7   23   68 o   2.9802   0.8654   0.0676   0.0830   0.0437   0.1156   0.0932   0.1192   2.8068   1.1888   3.1536   1.2579 -0.3467734 1.730728 
1 1 1    7   23   69 o   2.3530   0.7350  -0.0109   0.0696  -0.0570   0.1001   0.0322   0.0968   2.1284   0.9865   2.5775   1.0898 -0.4491355 1.469958 
1 1 1    7   23   70 f   2.4685   0.7347   0.0271   0.0619   0.0482   0.0907   0.0087   0.0847   2.6367   1.0794   2.3004   0.9971 0.3363152 1.469443 
1 1 1    7   23   71 o   3.0118   0.6910   0.0924   0.0498   0.1529   0.0759   0.0465   0.0661   3.6213   1.0102   2.4023   0.9432 1.219037 1.382047 
1 1 1    7   24    0 o   63.422   1.2172   40.327   2.1798   40.327   2.1798   40.327   2.1798   63.422   1.7213   63.422   1.7213 0.000000 0.000000 
1 1 1    7   24    1 f   79.325   1.0881   62.959   1.7263   62.604   2.4323   63.318   2.4504   79.100   1.5375   79.550   1.5402 -0.4495621 2.176244 
1 1 1    7   24    2 o  155.439   1.0593  241.637   3.2894  239.525   4.5372  243.977   4.7759  154.725   1.4662  156.152   1.5292 -1.427551 2.118575 
1 1 1    7   24    3 o  112.797   1.0391  127.191   2.3341  128.464   3.4736  126.143   3.1518  113.309   1.5328  112.286   1.4035 1.022781 2.078261 
1 1 1    7   24    4 o   87.932   1.0461   77.358   1.8393   79.698   2.6139   75.062   2.5887   89.250   1.4643   86.614   1.4944 2.636070 2.092266 
1 1 1    7   24    5 o   95.067   1.0642   90.402   2.0230   88.995   2.8277   91.877   2.8956   94.310   1.4991   95.825   1.5109 -1.514778 2.128412 
1 1 1    7   24    6 o  175.421   1.5346  308.170   5.2007  308.353   6.5568  307.861   8.5398  175.519   1.8678  175.323   2.4355 0.1961975 3.069243 
1 1 1    7   24    7 f  267.835   1.4967  718.177   7.9843  717.740   10.809  718.702   11.845  267.760   2.0184  267.910   2.2106 -0.1501465 2.993456 
1 1 1    7   24    8 o  147.398   1.0069  217.390   2.9681  218.534   4.1875  216.235   4.2077  147.788   1.4167  147.008   1.4311 0.7800598 2.013752 
1 1 1    7   24    9 o  178.877   1.0844  320.180   3.8794  319.999   5.4682  320.365   5.5047  178.826   1.5289  178.928   1.5382 -0.1015167 2.168817 
1 1 1    7   24   10 o   43.343   1.5227   18.796   1.3186   18.484   1.8182   19.142   1.9152   42.965   2.1160   43.722   2.1902 -0.7564659 3.045337 
1 1 1    7   24   11 o  190.911   1.1194  364.487   4.2719  372.403   6.1614  357.158   5.9281  192.905   1.5970  188.917   1.5690 3.987228 2.238783 
1 1 1    7   24   12 o   86.631   1.0141   74.926   1.7539   77.793   2.5758   72.448   2.3949   88.172   1.4607   85.091   1.4073 3.080887 2.028290 
1 1 1    7   24   13 f   83.027   0.9699   68.974   1.6105   69.692   2.2844   68.264   2.2709   83.457   1.3686   82.597   1.3747 0.8601303 1.939782 
1 1 1    7   24   14 o  181.078   1.0743  328.139   3.8905  327.952   5.5162  328.325   5.4879  181.026   1.5236  181.130   1.5149 -0.1035309 2.148564 
1 1 1    7   24   15 o   89.085   0.9919   79.390   1.7666   78.521   2.4620   80.312   2.5364   88.583   1.3897   89.587   1.4156 -1.003716 1.983729 
1 1 1    7   24   16 o   50.146   1.4955   25.242   1.4867   24.753   2.2453   25.623   1.9839   49.707   2.2585   50.584   1.9610 -0.8777084 2.991050 
1 1 1    7   24   17 o  191.036   1.2068  365.353   4.6105  365.255   6.5533  365.449   6.4877  191.009   1.7154  191.062   1.6978 -0.5287170E-01 2.413563 
1 1 1    7   24   18 o   72.064   1.1014   51.989   1.5872   52.912   2.2425   51.062   2.2467   72.706   1.5422   71.422   1.5729 1.284012 2.202761 
1 1 1    7   24   19 o   90.038   0.9610   81.131   1.7305   81.059   2.4428   81.204   2.4520   89.998   1.3571   90.078   1.3610 -0.7979584E-01 1.922028 
1 1 1    7   24   20 o   68.504   1.0287   46.973   1.4093   46.757   1.9963   47.188   1.9899   68.347   1.4604   68.662   1.4491 -0.3149796 2.057330 
1 1 1    7   24   21 o  133.344   0.9972  177.938   2.6586  179.253   3.8098  176.691   3.7118  133.823   1.4234  132.865   1.3968 0.9575958 1.994302 
1 1 1    7   24   22 o   26.998   1.8692   7.2944   1.0080   6.9067   1.3837   7.7327   1.4713   26.236   2.6369   27.760   2.6501 -1.523937 3.738497 
1 1 1    7   24   23 o   49.353   1.1519   24.532   1.1299   26.101   1.5474   22.739   1.6537   51.059   1.5153   47.648   1.7353 3.410912 2.303790 
1 1 1    7   24   24 o   35.341   1.3819   12.530   0.9752   12.785   1.3492   12.252   1.4111   35.719   1.8886   34.963   2.0179 0.7562675 2.763838 
1 1 1    7   24   25 o   36.986   1.3998   13.608   1.0311   12.113   1.3948   15.410   1.5312   34.761   2.0063   39.210   1.9525 -4.448967 2.799552 
1 1 1    7   24   26 o   48.354   1.0425   23.364   1.0065   24.258   1.4752   22.585   1.3768   49.217   1.4986   47.492   1.4495 1.724720 2.084948 
1 1 1    7   24   27 o   55.068   0.9287   30.346   1.0223   30.856   1.4717   29.869   1.4213   55.515   1.3255   54.621   1.3011 0.8942947 1.857310 
1 1 1    7   24   28 o   76.894   0.8528   59.170   1.3112   57.761   1.8351   60.640   1.8742   75.959   1.2080   77.829   1.2041 -1.870346 1.705554 
1 1 1    7   24   29 o   50.900   0.9681   25.943   0.9853   25.223   1.3835   26.684   1.4037   50.184   1.3784   51.617   1.3597 -1.433880 1.936162 
1 1 1    7   24   30 o  129.317   0.8739  167.312   2.2587  171.421   3.2647  163.538   3.1283  130.837   1.2476  127.797   1.2239 3.040382 1.747745 
1 1 1    7   24   31 o   92.341   0.8397   85.480   1.5487   83.270   2.2327   87.530   2.1499   91.185   1.2242   93.496   1.1497 -2.311264 1.679490 
1 1 1    7   24   32 o   27.348   1.2584   7.5050   0.6880   7.4998   0.9867   7.5098   0.9599   27.338   1.8047   27.359   1.7543 -0.2093315E-01 2.516869 
1 1 1    7   24   33 o   57.475   0.7819   33.014   0.8902   32.611   1.1770   33.553   1.3609   57.071   1.0312   57.878   1.1756 -0.8071938 1.563796 
1 1 1    7   24   34 o   23.968   1.3106   5.7930   0.6257   5.3340   0.9000   6.2225   0.8706   23.040   1.9531   24.897   1.7483 -1.857002 2.621286 
1 1 1    7   24   35 f   58.508   0.6718   34.273   0.7860   34.545   1.1215   34.010   1.1020   58.736   0.9547   58.281   0.9454 0.4555626 1.343629 
1 1 1    7   24   36 o   31.870   0.9243   10.146   0.5880   11.040   0.8610   9.3642   0.8049   33.181   1.2974   30.558   1.3170 2.623816 1.848699 
1 1 1    7   24   37 o   40.842   0.7797   16.710   0.6277   16.758   0.9747   16.676   0.8205   40.885   1.1920   40.799   1.0056 0.8545685E-01 1.559495 
1 1 1    7   24   38 o   18.989   1.3206   3.6195   0.5006   3.9445   0.7300   3.3311   0.6878   19.793   1.8440   18.186   1.8910 1.607248 2.641273 
1 1 1    7   24   39 o   33.722   0.7511   11.403   0.5049   11.391   0.7450   11.414   0.6866   33.701   1.1053   33.742   1.0174 -0.4158401E-01 1.502235 
1 1 1    7   24   40 o   38.173   0.7109   14.621   0.5423   14.871   0.7558   14.357   0.7785   38.511   0.9813   37.835   1.0288 0.6755447 1.421777 
1 1 1    7   24   41 o   49.188   0.5555   24.240   0.5464   24.287   0.7735   24.193   0.7721   49.236   0.7855   49.141   0.7856 0.9496307E-01 1.110928 
1 1 1    7   24   42 o   40.478   0.5788   16.440   0.4667   16.220   0.6886   16.628   0.6348   40.222   0.8560   40.734   0.7792 -0.5114403 1.157510 
1 1 1    7   24   43 o   33.446   0.6369   11.261   0.4173   11.053   0.6570   11.401   0.5404   33.174   0.9902   33.718   0.8014 -0.5438309 1.273810 
1 1 1    7   24   44 f   40.169   0.5668   16.160   0.4499   16.373   0.6938   16.005   0.5911   40.387   0.8590   39.951   0.7397 0.4365730 1.133577 
1 1 1    7   24   45 o   24.295   0.6613   5.9314   0.3208   5.9584   0.4676   5.9075   0.4408   24.343   0.9605   24.246   0.9091 0.9722328E-01 1.322516 
1 1 1    7   24   46 o   21.836   0.7561   4.7901   0.3257   4.7058   0.4252   4.9098   0.5066   21.618   0.9835   22.054   1.1486 -0.4359093 1.512166 
1 1 1    7   24   47 o   5.6956   1.6207   0.1671   0.2813   0.1029   0.3749   0.2499   0.4257   5.2923   2.1851   6.0990   2.3942 -0.8066487 3.241441 
1 1 1    7   24   48 o   11.917   0.9937   1.4261   0.2351   1.6683   0.3574   1.2414   0.3122   12.797   1.3965   11.036   1.4142 1.760721 1.987498 
1 1 1    7   24   49 o   19.382   0.5631   3.7959   0.2165   3.6913   0.3251   3.8792   0.2902   19.131   0.8498   19.632   0.7392 -0.5012875 1.126286 
1 1 1    7   24   50 o   10.994   0.9289   1.2754   0.1975   1.0281   0.3000   1.4647   0.2624   9.9844   1.5023   12.003   1.0931 -2.018800 1.857867 
1 1 1    7   24   51 o   12.625   0.7259   1.6038   0.1820   1.7649   0.2781   1.4832   0.2407   13.167   1.0562   12.083   0.9962 1.084898 1.451872 
1 1 1    7   24   52 o   12.993   0.6378   1.7259   0.1635   1.6355   0.2487   1.7947   0.2170   12.673   0.9814   13.313   0.8149 -0.6397696 1.275610 
1 1 1    7   24   53 o   19.884   0.4510   3.9913   0.1793   3.9262   0.2554   4.0546   0.2519   19.721   0.6474   20.047   0.6282 -0.3253860 0.9020896 
1 1 1    7   24   54 o   6.8788   1.1810   0.5317   0.1615   0.4681   0.2302   0.5934   0.2265   6.4460   1.7436   7.3115   1.5933 -0.8654900 2.361921 
1 1 1    7   24   55 o   7.1913   1.0481   0.5468   0.1405   0.6771   0.2398   0.4788   0.1733   7.7762   1.5967   6.6064   1.3582 1.169858 2.096259 
1 1 1    7   24   56 o   18.522   0.3476   3.6369   0.0968   3.2070   0.2264   3.7330   0.1070   17.755   0.6375   19.290   0.2775 -1.534061 0.6952415 
1 1 1    7   24   57 o   6.9408   0.8364   0.5059   0.1096   0.5880   0.1846   0.4611   0.1362   7.2666   1.3186   6.6149   1.0294 0.6516933 1.672811 
1 1 1    7   24   58 o   5.4040   0.9416   0.3505   0.1012   0.2555   0.1665   0.4063   0.1275   4.7201   1.5383   6.0879   1.0862 -1.367820 1.883179 
1 1 1    7   24   59 o   3.1005   0.9400   0.0260   0.1006   0.0473   0.1677   0.0140   0.1258   3.3602   1.4280   2.8408   1.2229 0.5194519 1.880045 
1 1 1    7   24   60 o   5.0619   0.9459   0.3024   0.0975   0.3624   0.1456   0.2536   0.1313   5.5148   1.3327   4.6091   1.3426 0.9057069 1.891736 
1 1 1    7   24   61 o   3.8871   0.7962   0.1898   0.0684   0.2302   0.0826   0.1018   0.1219   4.5117   0.9458   3.2625   1.2811 1.249204 1.592389 
1 1 1    7   24   62 o   4.7569   1.1895   0.3110   0.1304   0.3108   0.2889   0.3111   0.1461   4.6196   1.9134   4.8942   1.4137 -0.2745919 2.379045 
1 1 1    7   24   63 o   5.8598   0.8400   0.4049   0.0842   0.4164   0.1686   0.4011   0.0972   5.6237   1.4788   6.0959   0.7971 -0.4722347 1.679981 
1 1 1    7   24   64 o   3.1258   0.9395   0.0625   0.1025   0.0888   0.1510   0.0400   0.1395   3.2906   1.3744   2.9609   1.2812 0.3297563 1.879006 
1 1 1    7   24   65 o   3.3309   0.7577   0.1002   0.0410   0.0906   0.0435   0.1761   0.1221   2.8584   0.7511   3.8035   1.3162 -0.9451289 1.515497 
1 1 1    7   24   66 o   4.1537   0.8543   0.2088   0.0752   0.1807   0.1016   0.2428   0.1119   3.8624   1.1948   4.4450   1.2212 -0.5826373 1.708517 
1 1 1    7   24   67 o   2.3109   0.7295  -0.0183   0.0692  -0.0489   0.0948   0.0165   0.1013   2.1016   0.9686   2.5202   1.0911 -0.4186099 1.459061 
1 1 1    7   24   68 o   2.2700   0.7051  -0.0043   0.0627   0.0232   0.0861  -0.0353   0.0915   2.4128   1.0244   2.1271   0.9692 0.2856932 1.410163 
1 1 1    7   24   69 o   2.3888   0.7055   0.0289   0.0563   0.0360   0.0786   0.0215   0.0808   2.4326   1.0017   2.3450   0.9937 0.8753347E-01 1.410991 
1 1 1    7   24   70 o   2.5421   0.6881   0.0560   0.0494   0.0373   0.0685   0.0763   0.0713   2.3411   0.9456   2.7431   0.9999 -0.4019828 1.376194 
1 1 1    7   25    0 o   52.456   1.4024   27.651   2.0742   27.651   2.0742   27.651   2.0742   52.456   1.9833   52.456   1.9833 0.000000 0.000000 
1 1 1    7   25    1 o  117.133   1.0385  137.298   2.4272  137.215   3.5560  137.371   3.3211  117.098   1.5184  117.169   1.4172 -0.7172394E-01 2.077044 
1 1 1    7   25    2 o  198.383   1.2011  394.207   4.7513  389.917   6.9763  397.918   6.4888  197.368   1.7673  199.398   1.6271 -2.029205 2.402260 
1 1 1    7   25    3 o  123.147   0.9889  151.758   2.4296  151.525   3.5625  151.960   3.3219  123.056   1.4475  123.238   1.3478 -0.1817932 1.977828 
1 1 1    7   25    4 o   62.227   1.1317   38.744   1.4071   41.113   2.0088   36.462   1.9715   64.095   1.5670   60.359   1.6331 3.735912 2.263352 
1 1 1    7   25    5 o   86.730   0.9700   75.238   1.6819   78.434   2.4019   72.163   2.3558   88.537   1.3564   84.923   1.3870 3.613808 1.940032 
1 1 1    7   25    6 o   84.098   1.0424   70.727   1.7508   69.923   2.4072   71.630   2.5510   83.593   1.4398   84.604   1.5076 -1.011108 2.084703 
1 1 1    7   25    7 o  159.870   1.0170  255.750   3.2516  254.982   4.5731  256.535   4.6243  159.628   1.4324  160.113   1.4441 -0.4843750 2.033989 
1 1 1    7   25    8 o  125.218   0.9318  156.874   2.3335  158.436   3.3172  155.344   3.2831  125.835   1.3181  124.601   1.3175 1.233971 1.863606 
1 1 1    7   25    9 o   84.294   0.9456   71.103   1.5941   71.548   2.2447   70.650   2.2641   84.560   1.3273   84.027   1.3472 0.5329361 1.891243 
1 1 1    7   25   10 o   41.465   1.4059   17.252   1.1634   18.006   1.6182   16.446   1.6738   42.406   1.9080   40.523   2.0653 1.883266 2.811733 
1 1 1    7   25   11 o  163.424   1.0056  267.263   3.2867  265.929   4.6278  268.622   4.6687  163.013   1.4195  163.836   1.4248 -0.8229370 2.011201 
1 1 1    7   25   12 o   70.258   1.0838   49.440   1.5178   49.826   2.0673   48.989   2.2355   70.559   1.4650   69.958   1.5977 0.6008606 2.167696 
1 1 1    7   25   13 o  235.446   1.2686  555.016   5.9733  550.762   8.3965  559.375   8.4996  234.533   1.7900  236.358   1.7980 -1.825378 2.537155 
1 1 1    7   25   14 o  114.062   0.8817  130.141   2.0110  132.228   2.8823  128.161   2.8071  114.953   1.2537  113.172   1.2402 1.781052 1.763471 
1 1 1    7   25   15 o   99.783   0.8760   99.575   1.7477  102.205   2.5080   97.093   2.4366  101.063   1.2408   98.503   1.2368 2.559525 1.751965 
1 1 1    7   25   16 o   34.501   1.4709   11.922   1.0146   11.799   1.4139   12.054   1.4567   34.317   2.0601   34.685   2.0999 -0.3676834 2.941710 
1 1 1    7   25   17 o   42.484   1.2534   18.091   1.0638   18.523   1.4824   17.632   1.5276   43.009   1.7234   41.958   1.8203 1.050945 2.506717 
1 1 1    7   25   18 o   66.142   0.9172   43.784   1.2133   44.051   1.7138   43.515   1.7181   66.345   1.2916   65.939   1.3028 0.4057312 1.834500 
1 1 1    7   25   19 o   15.774   3.2123   2.5709   1.0679   2.4890   1.5364   2.6475   1.4853   15.583   4.6108   15.965   4.4739 -0.3825903 6.424571 
1 1 1    7   25   20 f  143.035   0.9512  204.594   2.7191  200.003   3.7588  209.633   3.9383  141.355   1.3296  144.714   1.3607 -3.359650 1.902436 
1 1 1    7   25   21 o  130.426   1.1388  170.980   2.9031  167.402   4.5996  173.349   3.7427  129.266   1.7791  131.585   1.4222 -2.319260 2.277667 
1 1 1    7   25   22 o   68.805   1.4331   47.613   1.9526   46.309   2.9553   48.623   2.6013   67.953   2.1745   69.657   1.8672 -1.703209 2.866189 
1 1 1    7   25   23 o  122.426   1.1284  150.877   2.6859  153.424   3.4342  146.865   4.3104  123.788   1.3871  121.065   1.7802 2.723625 2.256805 
1 1 1    7   25   24 o   21.081   2.4463   4.5687   1.0029   4.2107   1.4497   4.8973   1.3889   20.107   3.7446   22.055   3.1488 -1.948788 4.892535 
1 1 1    7   25   25 o   36.321   1.4961   13.239   1.0859   13.331   1.5081   13.140   1.5649   36.455   2.0684   36.187   2.1622 0.2682495 2.992247 
1 1 1    7   25   26 o   31.110   1.5576   9.7469   0.9631   10.029   1.3025   9.4071   1.4305   31.615   2.0600   30.605   2.3370 1.010118 3.115288 
1 1 1    7   25   27 o   20.629   2.3166   4.4963   0.9024   5.5323   1.2406   3.3325   1.3150   23.450   2.6453   17.808   3.8038 5.642693 4.633159 
1 1 1    7   25   28 o   32.176   1.2731   10.432   0.8154   11.127   1.1265   9.6670   1.1818   33.313   1.6909   31.039   1.9037 2.273851 2.546148 
1 1 1    7   25   29 o  105.187   0.8138  110.851   1.6997  111.282   2.2739  110.305   2.5589  105.427   1.0784  104.946   1.2191 0.4811020 1.627641 
1 1 1    7   25   30 o   47.020   0.8833   22.158   0.8298   23.343   1.1759   20.983   1.1712   48.275   1.2179   45.765   1.2796 2.509914 1.766552 
1 1 1    7   25   31 o  111.363   0.7480  124.045   1.6626  126.199   2.4409  122.182   2.2708  112.259   1.0872  110.467   1.0278 1.792740 1.496099 
1 1 1    7   25   32 o   8.3891   2.3760   0.3206   0.6120   0.5586   0.8812   0.0988   0.8507   9.0251   3.4654   7.7530   3.2516 1.272097 4.751997 
1 1 1    7   25   33 o   64.110   0.6754   41.150   0.8660   40.494   1.2160   41.824   1.2335   63.592   0.9561   64.628   0.9543 -1.035858 1.350864 
1 1 1    7   25   34 o   69.024   0.6424   47.700   0.8867   48.361   1.2638   47.060   1.2443   69.495   0.9093   68.554   0.9076 0.9411545 1.284723 
1 1 1    7   25   35 o   33.871   0.8567   11.508   0.5799   11.347   0.8335   11.658   0.8073   33.639   1.2389   34.102   1.1837 -0.4628181 1.713499 
1 1 1    7   25   36 o   22.974   1.1355   5.2975   0.5213   5.5170   0.7559   5.0984   0.7200   23.427   1.6133   22.522   1.5984 0.9052582 2.271044 
1 1 1    7   25   37 o   63.002   0.6041   39.731   0.7589   40.133   1.1209   39.392   1.0311   63.291   0.8855   62.713   0.8221 0.5788002 1.208273 
1 1 1    7   25   38 o   29.089   0.9022   8.4822   0.5162   8.5938   0.8091   8.4055   0.6704   29.239   1.3836   28.939   1.1583 0.2994480 1.804440 
1 1 1    7   25   39 o   38.019   0.6493   14.501   0.4930   14.290   0.7139   14.695   0.6816   37.751   0.9455   38.288   0.8901 -0.5371590 1.298553 
1 1 1    7   25   40 f   55.431   0.5337   30.780   0.5914   30.946   0.8502   30.624   0.8232   55.574   0.7649   55.287   0.7444 0.2869339 1.067402 
1 1 1    7   25   41 o   17.547   1.1185   3.1078   0.3918   3.1649   0.5732   3.0578   0.5369   17.694   1.6199   17.401   1.5426 0.2932243 2.236910 
1 1 1    7   25   42 o   6.5457   1.7890   0.1832   0.3554   0.5906   0.5269  -0.1570   0.4815   7.8896   2.7334   5.2019   2.3088 2.687686 3.578006 
1 1 1    7   25   43 o   28.862   0.6628   8.3591   0.3749   8.4310   0.5936   8.3113   0.4836   28.951   1.0252   28.773   0.8404 0.1786766 1.325653 
1 1 1    7   25   44 o   32.655   0.5465   10.730   0.3542   10.497   0.5316   10.917   0.4751   32.326   0.8222   32.984   0.7202 -0.6582146 1.093005 
1 1 1    7   25   45 o   10.371   1.4348   1.1497   0.2894   0.8646   0.4136   1.4231   0.4050   8.9471   2.2992   11.794   1.7171 -2.847100 2.869573 
1 1 1    7   25   46 o   17.947   0.8085   3.2650   0.2892   3.3497   0.3962   3.1683   0.4231   18.206   1.0881   17.687   1.1962 0.5191441 1.617076 
1 1 1    7   25   47 o   12.769   0.9543   1.6574   0.2405   2.0425   0.3519   1.3199   0.3294   14.176   1.2413   11.362   1.4497 2.813724 1.908523 
1 1 1    7   25   48 o   7.4937   1.4138   0.6133   0.2190   0.4788   0.3136   0.7414   0.3059   6.7199   2.1027   8.2674   1.8903 -1.547521 2.827535 
1 1 1    7   25   49 o   14.657   0.7140   2.1576   0.2075   2.3498   0.3198   2.0178   0.2726   15.206   1.0515   14.109   0.9662 1.097469 1.427962 
1 1 1    7   25   50 o   10.229   0.9446   1.1005   0.1890   0.9275   0.2827   1.2403   0.2541   9.4485   1.4960   11.010   1.1539 -1.561282 1.889292 
1 1 1    7   25   51 o   5.5901   1.2811   0.2889   0.1699   0.5056   0.2661   0.1400   0.2206   6.7612   1.8935   4.4190   1.7260 2.342153 2.562115 
1 1 1    7   25   52 o   13.653   0.5771   1.9048   0.1558   1.8248   0.2359   1.9666   0.2075   13.379   0.8817   13.927   0.7449 -0.5482750 1.154222 
1 1 1    7   25   53 f   12.805   0.5619   1.6616   0.1430   1.7622   0.2171   1.5846   0.1900   13.135   0.8264   12.476   0.7614 0.6595087 1.123717 
1 1 1    7   25   54 o   6.3753   1.0258   0.4583   0.1329   0.3008   0.1933   0.5997   0.1831   5.2094   1.6539   7.5412   1.2138 -2.331745 2.051516 
1 1 1    7   25   55 o   10.895   0.6045   1.2273   0.1312   1.3639   0.1871   1.0952   0.1840   11.508   0.8128   10.281   0.8950 1.226900 1.209023 
1 1 1    7   25   56 o   7.4077   0.8644   0.6073   0.1228   0.6684   0.1657   0.5329   0.1827   7.9487   1.0425   6.8666   1.3792 1.082138 1.728874 
1 1 1    7   25   57 o   4.4943   1.0670   0.2347   0.1133   0.1371   0.2137   0.2730   0.1337   4.1126   1.6662   4.8760   1.3333 -0.7634320 2.133929 
1 1 1    7   25   58 o   3.6342   0.9608   0.1278   0.0985   0.0268   0.1652   0.1834   0.1226   3.2314   1.3964   4.0370   1.3202 -0.8055458 1.921660 
1 1 1    7   25   59 o   5.9455   0.8074   0.4372   0.0885   0.2811   0.1438   0.5320   0.1122   4.7973   1.4081   7.0936   0.7906 -2.296269 1.614844 
1 1 1    7   25   60 f   3.2493   0.9756   0.0712   0.1099   0.0572   0.1684   0.0817   0.1451   3.2527   1.4078   3.2459   1.3509 0.6790638E-02 1.951107 
1 1 1    7   25   61 o   4.1043   1.0547   0.2069   0.1087   0.2556   0.1810   0.1794   0.1360   4.3711   1.5931   3.8375   1.3826 0.5335398 2.109395 
1 1 1    7   25   62 o   3.0913   0.9066   0.0729   0.0898   0.0898   0.1447   0.0623   0.1146   3.2647   1.3533   2.9180   1.2066 0.3467450 1.813124 
1 1 1    7   25   63 o   5.3677   0.5259   0.3193   0.0494   0.3326   0.0593   0.2892   0.0891   5.6715   0.5226   5.0639   0.9128 0.6076493 1.051847 
1 1 1    7   25   64 o   5.9399   0.5475   0.3794   0.0561   0.3777   0.1112   0.3800   0.0649   5.8232   0.9549   6.0566   0.5360 -0.2333050 1.095062 
1 1 1    7   25   65 o   2.5682   0.7586   0.0306   0.0630   0.0706   0.1050   0.0081   0.0787   2.9088   1.1722   2.2276   0.9633 0.6812263 1.517217 
1 1 1    7   25   66 o   2.1095   0.6795  -0.0506   0.0655   0.0121   0.0923  -0.1142   0.0930   2.4043   1.0414   1.8147   0.8731 0.5896409 1.359001 
1 1 1    7   25   67 o   2.3870   0.7056   0.0233   0.0578   0.0571   0.0810  -0.0118   0.0825   2.6286   1.0404   2.1454   0.9536 0.4831784 1.411264 
1 1 1    7   25   68 o   2.2912   0.6716   0.0217   0.0521   0.0560   0.0733  -0.0132   0.0739   2.5556   0.9957   2.0268   0.9017 0.5287831 1.343299 
1 1 1    7   25   69 o   2.1146   0.6642  -0.0188   0.0541  -0.0424   0.0672   0.0244   0.0910   1.7590   0.8126   2.4702   1.0509 -0.7112310 1.328430 
1 1 1    7   26    0 o   10.980   3.9228   1.7922   1.4955   1.7922   1.4955   1.7922   1.4955   10.980   5.5477   10.980   5.5477 0.000000 0.000000 
1 1 1    7   26    1 o  147.859   1.0082  218.689   2.9677  219.913   4.4191  217.684   4.0052  148.231   1.4906  147.488   1.3578 0.7421265 2.016341 
1 1 1    7   26    2 o   91.099   0.9342   83.077   1.7013   81.886   2.4343   84.215   2.3786   90.459   1.3455   91.738   1.2964 -1.279373 1.868443 
1 1 1    7   26    3 o  124.120   0.9559  154.173   2.3727  155.796   3.3560  152.551   3.3551  124.774   1.3448  123.467   1.3587 1.307205 1.911716 
1 1 1    7   26    4 o  166.431   1.0687  277.244   3.5572  278.377   5.0377  276.117   5.0236  166.771   1.5104  166.092   1.5123 0.6785126 2.137334 
1 1 1    7   26    5 o  113.208   1.2616  129.116   2.5973  130.247   3.0937  126.418   4.7805  114.083   1.3559  112.333   2.1278 1.750298 2.523110 
1 1 1    7   26    6 o   45.603   1.3361   20.685   1.2133   19.375   1.6260   22.331   1.8225   43.986   1.8483   47.220   1.9298 -3.233231 2.672117 
1 1 1    7   26    7 o  171.415   1.0277  294.089   3.5231  293.544   4.9660  294.641   4.9990  171.256   1.4499  171.575   1.4568 -0.3187561 2.055348 
1 1 1    7   26    8 o   95.864   1.0765   91.993   2.0272   92.005   2.6304   91.976   3.1813   95.881   1.3717   95.848   1.6595 0.3319550E-01 2.153068 
1 1 1    7   26    9 o   91.920   0.8815   84.546   1.6204   85.859   2.2994   83.251   2.2840   92.629   1.2412   91.211   1.2520 1.418549 1.762977 
1 1 1    7   26   10 o   67.553   0.9514   45.643   1.2851   44.288   1.7932   47.074   1.8425   66.522   1.3478   68.583   1.3433 -2.060760 1.902897 
1 1 1    7   26   11 o  119.558   0.8791  143.036   2.1021  143.965   2.9807  142.117   2.9651  119.944   1.2426  119.172   1.2440 0.7723160 1.758288 
1 1 1    7   26   12 o  105.202   0.8847  110.715   1.8608  109.246   2.5934  112.274   2.6715  104.484   1.2410  105.921   1.2611 -1.437202 1.769340 
1 1 1    7   26   13 o  184.406   1.0539  340.410   3.8868  340.936   5.5169  339.892   5.4768  184.547   1.4947  184.265   1.4861 0.2817688 2.107789 
1 1 1    7   26   14 o   83.675   0.8559   70.059   1.4321   69.728   2.0057   70.404   2.0454   83.473   1.2014   83.876   1.2193 -0.4028778 1.711740 
1 1 1    7   26   15 o   45.920   1.1348   21.115   1.0422   20.962   1.4709   21.268   1.4770   45.754   1.6074   46.086   1.6024 -0.3324547 2.269662 
1 1 1    7   26   16 o   93.982   0.8412   88.402   1.5805   88.690   2.2075   88.099   2.2640   94.140   1.1725   93.824   1.2065 0.3163605 1.682343 
1 1 1    7   26   17 o   98.683   0.9098   97.517   1.7911   96.883   2.6229   98.070   2.4518   98.379   1.3330   98.987   1.2385 -0.6077423 1.819555 
1 1 1    7   26   18 o   59.302   0.9867   35.218   1.1684   35.033   1.6989   35.384   1.6096   59.152   1.4360   59.452   1.3537 -0.2993240 1.973484 
1 1 1    7   26   19 o   93.664   0.9244   88.019   1.7128   86.460   2.6101   89.198   2.2699   92.926   1.4044   94.402   1.2023 -1.475945 1.848721 
1 1 1    7   26   20 o  183.434   1.1227  336.943   4.1169  340.204   5.9214  333.891   5.7279  184.290   1.6065  182.579   1.5686 1.710754 2.245324 
1 1 1    7   26   21 o   53.901   1.0314   29.066   1.1109   29.788   1.6116   28.412   1.5333   54.537   1.4776   53.264   1.4393 1.272846 2.062717 
1 1 1    7   26   22 o  122.558   0.8992  150.384   2.2040  150.512   3.1160  150.256   3.1179  122.610   1.2707  122.505   1.2726 0.1046906 1.798354 
1 1 1    7   26   23 o   49.427   1.1723   24.497   1.1562   24.686   1.5853   24.282   1.6899   49.635   1.5970   49.219   1.7167 0.4155807 2.344628 
1 1 1    7   26   24 o   17.313   2.6267   3.1786   0.8811   3.5231   1.2009   2.7769   1.2966   18.393   3.3918   16.233   4.0117 2.159622 5.253398 
1 1 1    7   26   25 o   79.986   0.8404   64.010   1.3344   63.646   1.7790   64.478   2.0177   79.732   1.1156   80.239   1.2573 -0.5072098 1.680885 
1 1 1    7   26   26 o   40.170   1.1045   16.198   0.8855   16.561   1.2214   15.795   1.2856   40.650   1.5023   39.690   1.6195 0.9592056 2.209055 
1 1 1    7   26   27 o   27.976   1.6172   7.8584   0.9028   7.6929   1.2308   8.0513   1.3284   27.662   2.2247   28.290   2.3479 -0.6284256 3.234459 
1 1 1    7   26   28 o   33.062   1.1752   10.964   0.7770   11.127   1.1068   10.806   1.0912   33.304   1.6616   32.821   1.6624 0.4836769 2.350411 
1 1 1    7   26   29 o   81.293   0.7568   66.179   1.2304   66.210   1.7397   66.149   1.7405   81.312   1.0698   81.274   1.0708 0.3781891E-01 1.513588 
1 1 1    7   26   30 o   56.006   0.8006   31.422   0.8967   31.341   1.2716   31.503   1.2648   55.933   1.1367   56.079   1.1277 -0.1456108 1.601174 
1 1 1    7   26   31 o   14.026   2.2723   2.0768   0.6241   2.0383   0.8810   2.1155   0.8842   13.894   3.2291   14.158   3.1980 -0.2644730 4.544669 
1 1 1    7   26   32 o   8.0766   2.3405   0.1684   0.6196   0.5468   0.8747  -0.2127   0.8777   8.9513   3.4490   7.2019   3.1650 1.749402 4.681072 
1 1 1    7   26   33 o   38.366   0.8703   14.767   0.6675   15.171   0.9394   14.355   0.9487   38.898   1.2075   37.834   1.2537 1.064140 1.740615 
1 1 1    7   26   34 o   68.878   0.6707   47.497   0.9231   46.795   1.2747   48.272   1.3387   68.345   0.9325   69.412   0.9643 -1.066216 1.341471 
1 1 1    7   26   35 o   44.406   0.7484   19.772   0.6645   19.769   0.9275   19.776   0.9524   44.404   1.0444   44.408   1.0724 -0.3684998E-02 1.496884 
1 1 1    7   26   36 o   20.242   1.2608   4.1602   0.5070   3.7649   0.7353   4.5184   0.7000   19.307   1.9043   21.177   1.6528 -1.869858 2.521560 
1 1 1    7   26   37 o   39.527   0.6736   15.655   0.5316   15.864   0.7768   15.470   0.7291   39.773   0.9765   39.281   0.9281 0.4913673 1.347194 
1 1 1    7   26   38 o   67.785   0.5638   46.021   0.7637   46.596   1.1060   45.497   1.0559   68.187   0.8110   67.383   0.7835 0.8039551 1.127653 
1 1 1    7   26   39 o   33.174   0.6801   11.045   0.4510   11.088   0.6498   11.005   0.6264   33.234   0.9776   33.114   0.9458 0.1203232 1.360229 
1 1 1    7   26   40 o   14.003   1.4268   2.0000   0.3807   2.6647   0.5719   1.4708   0.5103   16.203   1.7647   11.803   2.2426 4.399839 2.853686 
1 1 1    7   26   41 o   31.195   0.6397   9.7774   0.3990   9.6396   0.5694   9.9104   0.5592   30.977   0.9190   31.413   0.8901 -0.4365463 1.279426 
1 1 1    7   26   42 o   27.510   0.6763   7.6155   0.3713   7.5653   0.5419   7.6600   0.5098   27.419   0.9882   27.601   0.9236 -0.1821213 1.352611 
1 1 1    7   26   43 o   12.248   1.2704   1.5379   0.3079   1.5275   0.4696   1.5457   0.4078   12.190   1.9260   12.306   1.6571 -0.1158123 2.540745 
1 1 1    7   26   44 f   20.884   0.7148   4.3957   0.2970   4.4378   0.4444   4.3617   0.3992   20.966   1.0599   20.803   0.9594 0.1626301 1.429653 
1 1 1    7   26   45 o   11.147   1.1683   1.2721   0.2597   1.3305   0.3850   1.2234   0.3519   11.374   1.6925   10.921   1.6109 0.4532747 2.336607 
1 1 1    7   26   46 o   12.686   0.9745   1.6454   0.2471   1.6708   0.3571   1.6221   0.3422   12.775   1.3974   12.596   1.3585 0.1795263 1.948952 
1 1 1    7   26   47 o   6.7524   1.3864   0.4810   0.2173   0.1879   0.3167   0.7421   0.2988   5.2382   2.0623   8.2667   1.8535 -3.028560 2.772837 
1 1 1    7   26   48 o   8.2326   1.2577   0.7365   0.2007   0.7424   0.2937   0.7314   0.2748   8.2490   1.8287   8.2162   1.7272 0.3283596E-01 2.515433 
1 1 1    7   26   49 o   22.104   0.4307   4.9442   0.1888   4.7089   0.2819   5.1358   0.2543   21.614   0.6521   22.595   0.5628 -0.9813042 0.8613941 
1 1 1    7   26   50 o   13.953   0.5894   1.9761   0.1631   1.9815   0.2472   1.9719   0.2170   13.956   0.8857   13.950   0.7779 0.6680489E-02 1.178805 
1 1 1    7   26   51 o   4.4803   1.2044   0.1645   0.1528   0.0768   0.2286   0.2354   0.2055   4.1092   1.7020   4.8513   1.7046 -0.7421355 2.408817 
1 1 1    7   26   52 o   4.6614   1.1907   0.2130   0.1427   0.1939   0.2081   0.2298   0.1961   4.5739   1.7024   4.7489   1.6652 -0.1749988 2.381438 
1 1 1    7   26   53 o   3.5620   1.0582   0.0404   0.1301  -0.0378   0.1976   0.1004   0.1730   3.3284   1.4779   3.7955   1.5147 -0.4671407 2.116311 
1 1 1    7   26   54 o   13.973   0.4141   1.9918   0.1143   1.9384   0.1747   2.0317   0.1510   13.790   0.6336   14.157   0.5334 -0.3670874 0.8282080 
1 1 1    7   26   55 o   3.7241   0.9999   0.0964   0.1107   0.2230   0.1605  -0.0188   0.1530   4.4828   1.5103   2.9653   1.3107 1.517500 1.999743 
1 1 1    7   26   56 o   5.8542   1.0210   0.4023   0.1217   0.2834   0.1697   0.5281   0.1746   4.9048   1.5492   6.8036   1.3303 -1.898791 2.041975 
1 1 1    7   26   57 o   10.661   0.4527   1.1633   0.0961   1.0281   0.1299   1.3265   0.1427   9.9768   0.6513   11.344   0.6291 -1.367629 0.9054677 
1 1 1    7   26   58 o   6.0779   0.7305   0.4294   0.0823   0.3386   0.1293   0.4914   0.1067   5.3488   1.2327   6.8071   0.7840 -1.458280 1.460950 
1 1 1    7   26   59 o   4.1741   0.8223   0.2180   0.0737   0.1519   0.1160   0.2628   0.0955   3.5981   1.2788   4.7501   1.0343 -1.152071 1.644691 
1 1 1    7   26   60 o   5.0774   0.8208   0.3049   0.0805   0.3405   0.1265   0.2806   0.1044   5.2855   1.2204   4.8692   1.0978 0.4163151 1.641513 
1 1 1    7   26   61 o   2.7035   0.8187   0.0283   0.0800  -0.0041   0.1149   0.0586   0.1113   2.5362   1.1266   2.8709   1.1884 -0.3346858 1.637473 
1 1 1    7   26   62 o   3.7563   0.8208   0.1689   0.0704   0.1156   0.1018   0.2178   0.0975   3.2515   1.1938   4.2610   1.1270 -1.009587 1.641697 
1 1 1    7   26   63 o   2.5918   0.6991   0.0561   0.0525   0.0934   0.0735   0.0171   0.0752   2.9340   1.0202   2.2496   0.9560 0.6844246 1.398141 
1 1 1    7   26   64 o   2.3372   0.6714   0.0124   0.0526  -0.0440   0.0700   0.0855   0.0797   1.7923   0.8284   2.8820   1.0567 -1.089709 1.342737 
1 1 1    7   26   65 o   3.5201   0.6961   0.1386   0.0483   0.1578   0.0864   0.1298   0.0583   3.6534   1.0958   3.3868   0.8587 0.2666109 1.392144 
1 1 1    7   26   66 o   2.6270   0.7264   0.0557   0.0565   0.0258   0.0797   0.0859   0.0802   2.3654   0.9938   2.8886   1.0598 -0.5232050 1.452869 
1 1 1    7   26   67 o   3.1156   0.6932   0.1073   0.0500   0.1483   0.0716   0.0683   0.0699   3.5793   0.9743   2.6519   0.9865 0.9274433 1.386494 
1 1 1    7   27    0 o  148.897   0.9937  221.865   4.1839  221.865   4.1839  221.865   4.1839  148.897   1.4052  148.897   1.4052 0.000000 0.000000 
1 1 1    7   27    1 o   44.318   1.2252   19.683   1.0851   20.446   1.5277   18.906   1.5415   45.187   1.6904   43.449   1.7739 1.737240 2.450370 
1 1 1    7   27    2 o   20.309   2.5255   4.2187   1.0014   4.6239   1.4285   3.8272   1.4043   21.447   3.3303   19.171   3.7976 2.276644 5.051001 
1 1 1    7   27    3 o  124.139   0.9037  154.246   2.2431  153.187   3.2019  155.266   3.1434  123.720   1.2940  124.559   1.2618 -0.8394089 1.807383 
1 1 1    7   27    4 o   65.679   1.0383   43.404   1.3454   44.633   1.7777   41.755   2.0586   66.780   1.3310   64.579   1.5939 2.200569 2.076518 
1 1 1    7   27    5 o  146.357   0.9719  214.321   2.8433  212.170   3.9471  216.641   4.0993  145.596   1.3555  147.118   1.3932 -1.522430 1.943817 
1 1 1    7   27    6 o   86.889   0.8601   75.570   1.4944   76.991   2.1053   74.127   2.1215   87.713   1.2001   86.065   1.2325 1.648560 1.720273 
1 1 1    7   27    7 o   72.131   0.9231   52.123   1.3301   50.860   1.9141   53.302   1.8498   71.284   1.3426   72.979   1.2673 -1.694534 1.846260 
1 1 1    7   27    8 o   61.677   1.0456   38.089   1.2892   37.920   1.8514   38.248   1.7961   61.543   1.5041   61.811   1.4529 -0.2679443 2.091279 
1 1 1    7   27    9 o  111.440   0.8638  124.202   1.9214  125.603   2.8145  122.980   2.6295  112.026   1.2562  110.855   1.1860 1.170853 1.727615 
1 1 1    7   27   10 o   81.369   0.8489   66.261   1.3815   66.393   1.9524   66.129   1.9551   81.450   1.1986   81.288   1.2026 0.1622086 1.697850 
1 1 1    7   27   11 o   96.793   0.9308   93.770   1.8018   94.588   2.5682   92.976   2.5285   97.209   1.3210   96.377   1.3118 0.8312531 1.861637 
1 1 1    7   27   12 o  109.071   0.8400  119.049   1.8322  121.975   2.6051  116.185   2.5774  110.397   1.1799  107.744   1.1961 2.653130 1.680077 
1 1 1    7   27   13 o   38.741   1.3201   15.075   1.0199   14.469   1.4807   15.623   1.4069   37.994   1.9486   39.489   1.7814 -1.494362 2.640161 
1 1 1    7   27   14 o  129.955   0.9318  169.005   2.4204  170.726   3.4930  167.415   3.3571  130.589   1.3374  129.321   1.2980 1.268387 1.863696 
1 1 1    7   27   15 o   24.751   1.8843   6.1453   0.9281   7.0291   1.3426   5.3367   1.2843   26.458   2.5373   23.044   2.7866 3.413990 3.768698 
1 1 1    7   27   16 o   74.144   0.8888   55.052   1.3174   54.179   1.8821   55.891   1.8447   73.566   1.2792   74.722   1.2344 -1.155891 1.777644 
1 1 1    7   27   17 o   60.268   0.9693   36.344   1.1679   35.065   1.6283   37.699   1.6760   59.177   1.3758   61.359   1.3658 -2.182663 1.938603 
1 1 1    7   27   18 o   70.860   0.9317   50.239   1.3199   51.746   1.8975   48.827   1.8373   71.888   1.3198   69.831   1.3155 2.056854 1.863416 
1 1 1    7   27   19 o   30.072   1.6235   9.1189   0.9698   8.7060   1.4390   9.4626   1.3127   29.437   2.4443   30.706   2.1376 -1.269314 3.247089 
1 1 1    7   27   20 o   52.590   0.9597   27.700   1.0092   27.730   1.4128   27.668   1.4421   52.620   1.3425   52.560   1.3719 0.6035233E-01 1.919483 
1 1 1    7   27   21 o   90.117   0.7823   81.272   1.4090   82.015   2.0348   80.587   1.9530   90.511   1.1241   89.723   1.0884 0.7879944 1.564619 
1 1 1    7   27   22 o   60.673   0.8596   36.838   1.0413   36.445   1.4279   37.285   1.5218   60.329   1.1834   61.016   1.2471 -0.6868172 1.719195 
1 1 1    7   27   23 o  104.035   0.7779  108.367   1.6186  108.119   2.2891  108.616   2.2891  103.916   1.1014  104.155   1.0989 -0.2385330 1.555858 
1 1 1    7   27   24 o   55.846   0.8237   31.219   0.9197   32.253   1.3154   30.231   1.2864   56.750   1.1590   54.941   1.1707 1.809109 1.647334 
1 1 1    7   27   25 o   75.339   0.7502   56.861   1.1298   58.544   1.5905   55.147   1.6051   76.467   1.0400   74.211   1.0814 2.255936 1.500357 
1 1 1    7   27   26 o   26.732   1.3202   7.1767   0.7054   6.8774   0.9934   7.4811   1.0019   26.167   1.8982   27.296   1.8353 -1.128376 2.640356 
1 1 1    7   27   27 o   58.791   0.7960   34.578   0.9318   35.090   1.3891   34.158   1.2563   59.183   1.1736   58.400   1.0756 0.7830238 1.591927 
1 1 1    7   27   28 o   19.895   1.9339   4.0019   0.7665   3.5471   1.0683   4.4843   1.1003   18.721   2.8533   21.069   2.6111 -2.348923 3.867714 
1 1 1    7   27   29 o   51.284   0.8678   26.357   0.8867   26.274   1.2015   26.458   1.3140   51.200   1.1733   51.368   1.2790 -0.1683159 1.735653 
1 1 1    7   27   30 o   18.511   1.8945   3.4509   0.6994   3.2194   0.9470   3.7288   1.0374   17.834   2.6551   19.189   2.7032 -1.354866 3.789040 
1 1 1    7   27   31 o   38.373   0.9773   14.654   0.7385   14.102   0.9560   15.471   1.1630   37.495   1.2748   39.251   1.4815 -1.755981 1.954511 
1 1 1    7   27   32 o   41.099   0.8750   16.953   0.7190   16.629   1.0228   17.269   1.0110   40.709   1.2562   41.489   1.2184 -0.7806625 1.750008 
1 1 1    7   27   33 o   19.965   1.5312   4.0900   0.6000   3.2274   0.8552   4.9263   0.8421   17.836   2.3974   22.094   1.9056 -4.258013 3.062479 
1 1 1    7   27   34 o   26.451   1.1122   7.0557   0.5871   6.8656   0.8522   7.2274   0.8099   26.104   1.6323   26.798   1.5111 -0.6932068 2.224407 
1 1 1    7   27   35 f   22.949   1.1450   5.2755   0.5237   5.7265   0.7809   4.9070   0.7060   23.833   1.6383   22.066   1.5998 1.766968 2.289900 
1 1 1    7   27   36 o   33.901   0.7815   11.526   0.5291   11.296   0.7257   11.787   0.7730   33.543   1.0818   34.259   1.1282 -0.7158813 1.563019 
1 1 1    7   27   37 o   20.351   1.1414   4.1885   0.4625   3.6982   0.6464   4.7029   0.6622   19.119   1.6905   21.582   1.5340 -2.463425 2.282784 
1 1 1    7   27   38 o   47.568   0.6035   22.726   0.5725   22.435   0.8392   22.979   0.7830   47.276   0.8876   47.860   0.8181 -0.5839348 1.207087 
1 1 1    7   27   39 o   20.403   1.0419   4.2108   0.4187   4.2145   0.6511   4.2081   0.5468   20.390   1.5965   20.415   1.3393 -0.2535820E-01 2.083890 
1 1 1    7   27   40 o   13.614   1.3190   1.8950   0.3589   1.8296   0.5084   1.9600   0.5069   13.374   1.9006   13.854   1.8293 -0.4798784 2.637927 
1 1 1    7   27   41 o   46.424   0.5027   21.586   0.4657   22.305   0.6856   20.969   0.6346   47.137   0.7273   45.711   0.6942 1.425766 1.005405 
1 1 1    7   27   42 o   31.326   0.5751   9.8878   0.3543   9.7511   0.5518   9.9838   0.4621   31.125   0.8865   31.526   0.7329 -0.4017372 1.150175 
1 1 1    7   27   43 o   13.755   0.9652   1.9367   0.2635   1.8131   0.3895   2.0411   0.3579   13.330   1.4609   14.179   1.2619 -0.8494139 1.930483 
1 1 1    7   27   44 o   17.715   0.7283   3.1779   0.2577   3.1477   0.3723   3.2058   0.3572   17.629   1.0558   17.802   1.0033 -0.1729565 1.456505 
1 1 1    7   27   45 o   5.5080   1.5030   0.1854   0.2441   0.0037   0.3323   0.3983   0.3598   4.6220   1.9885   6.3940   2.2544 -1.771998 3.006080 
1 1 1    7   27   46 o   12.726   0.8300   1.6323   0.2099   1.8678   0.3190   1.4524   0.2787   13.524   1.1793   11.929   1.1682 1.595820 1.659926 
1 1 1    7   27   47 o   21.053   0.4896   4.4680   0.2059   4.5098   0.2998   4.4307   0.2833   21.141   0.7089   20.964   0.6756 0.1775894 0.9792977 
1 1 1    7   27   48 o   16.630   0.5493   2.7897   0.1823   2.9614   0.2686   2.6429   0.2483   17.101   0.7852   16.160   0.7683 0.9414234 1.098572 
1 1 1    7   27   49 o   11.657   0.7074   1.4076   0.1631   1.2455   0.2391   1.5486   0.2230   10.997   1.0874   12.317   0.9053 -1.320459 1.414895 
1 1 1    7   27   50 o   3.8304   1.1460   0.0205   0.1535   0.1234   0.2295  -0.0627   0.2064   4.3167   1.7358   3.3441   1.4967 0.9725835 2.292017 
1 1 1    7   27   51 o   12.647   0.5606   1.6170   0.1408   1.8033   0.2152   1.4775   0.1862   13.270   0.8109   12.024   0.7743 1.246211 1.121242 
1 1 1    7   27   52 o   12.543   0.5512   1.6273   0.1353   1.5531   0.2118   1.6784   0.1758   12.263   0.8634   12.823   0.6855 -0.5604086 1.102498 
1 1 1    7   27   53 o   3.3045   1.0164   0.0076   0.1249  -0.0050   0.1869   0.0177   0.1680   3.3314   1.4622   3.2777   1.4121 0.5373049E-01 2.032762 
1 1 1    7   27   54 o   5.3449   1.0033   0.3288   0.1085   0.3603   0.1634   0.3039   0.1452   5.5574   1.4538   5.1324   1.3830 0.4249678 2.006544 
1 1 1    7   27   55 o   6.0756   0.8200   0.4162   0.0956   0.3677   0.1471   0.4516   0.1258   5.6366   1.3254   6.5146   0.9658 -0.8780446 1.639951 
1 1 1    7   27   56 o   3.4891   0.9157   0.1041   0.0897   0.2014   0.1337   0.0244   0.1209   4.1579   1.3783   2.8203   1.2060 1.337542 1.831450 
1 1 1    7   27   57 o   3.6966   0.8817   0.1568   0.0779   0.1895   0.1125   0.1267   0.1080   3.9822   1.2619   3.4110   1.2318 0.5711246 1.763429 
1 1 1    7   27   58 o   4.8063   0.8517   0.2857   0.0820   0.2481   0.1241   0.3148   0.1091   4.4417   1.3094   5.1710   1.0894 -0.7292876 1.703301 
1 1 1    7   27   59 o   5.1850   0.7470   0.3499   0.0717   0.2025   0.1229   0.4261   0.0883   4.0313   1.3215   6.3386   0.6969 -2.307214 1.493998 
1 1 1    7   27   60 o   4.3417   0.7478   0.2234   0.0647   0.1935   0.0934   0.2509   0.0896   4.0205   1.1205   4.6628   0.9906 -0.6422753 1.495592 
1 1 1    7   27   61 o   6.1541   0.4164   0.3715   0.0365   0.3617   0.0394   0.4305   0.0969   5.9739   0.3296   6.3344   0.7648 -0.3605347 0.8327956 
1 1 1    7   27   62 o   2.9963   0.7096   0.0997   0.0501   0.1000   0.0707   0.0993   0.0710   3.0004   1.0027   2.9922   1.0045 0.8203506E-02 1.419286 
1 1 1    7   27   63 o   2.4782   0.7379   0.0299   0.0620   0.0223   0.0946   0.0356   0.0821   2.4919   1.0662   2.4646   1.0205 0.2724528E-01 1.475857 
1 1 1    7   27   64 o   3.7930   0.6419   0.1787   0.0487   0.2135   0.0589   0.1031   0.0867   4.5021   0.6537   3.0840   1.1049 1.418123 1.283805 
1 1 1    7   27   65 o   3.9241   0.6748   0.1781   0.0529   0.2125   0.0748   0.1435   0.0749   4.3357   0.8933   3.5124   1.0116 0.8233509 1.349617 
1 1 1    7   27   66 o   4.6229   0.5067   0.2274   0.0468   0.2250   0.0656   0.2298   0.0669   4.5998   0.7130   4.6461   0.7200 -0.4624128E-01 1.013346 
1 1 1    7   28    0 o   27.898   1.9279   8.0207   1.4947   8.0207   1.4947   8.0207   1.4947   27.898   2.7265   27.898   2.7265 0.000000 0.000000 
1 1 1    7   28    1 o  116.800   0.9655  136.634   2.2467  135.881   3.3221  137.268   3.0498  116.497   1.4258  117.102   1.3022 -0.6049042 1.930996 
1 1 1    7   28    2 o   66.149   0.9911   43.806   1.3112   43.538   1.8415   44.081   1.8672   65.945   1.3963   66.354   1.4070 -0.4086838 1.982255 
1 1 1    7   28    3 o   13.169   3.2614   1.5733   1.0540   1.8150   1.3338   1.1711   1.7201   13.554   4.3493   12.785   4.8611 0.7691259 6.522726 
1 1 1    7   28    4 o   32.093   1.5751   10.318   1.0090   9.4425   1.4020   11.259   1.4534   30.680   2.2848   33.506   2.1688 -2.826576 3.150271 
1 1 1    7   28    5 o  108.727   0.9171  118.293   1.9907  117.599   2.7310  119.079   2.9077  108.390   1.2598  109.064   1.3330 -0.6734924 1.834148 
1 1 1    7   28    6 o  101.407   0.8867  102.935   1.7984  103.518   2.5436  102.352   2.5430  101.694   1.2506  101.119   1.2574 0.5752563 1.773443 
1 1 1    7   28    7 o   55.026   1.0527   30.321   1.1585   30.138   1.6350   30.505   1.6417   54.859   1.4902   55.193   1.4872 -0.3335609 2.105339 
1 1 1    7   28    8 o   75.732   0.9349   57.412   1.4158   56.235   1.9919   58.614   2.0129   74.947   1.3288   76.517   1.3154 -1.569878 1.869751 
1 1 1    7   28    9 o   34.243   1.5476   11.756   1.0591   11.934   1.5316   11.593   1.4662   34.490   2.2204   33.996   2.1564 0.4937210 3.095179 
1 1 1    7   28   10 o   32.040   1.6346   10.209   1.0343   12.726   1.5387   8.1343   1.3969   35.617   2.1600   28.463   2.4539 7.154339 3.269190 
1 1 1    7   28   11 o   80.010   0.9708   64.101   1.5535   63.825   2.1988   64.375   2.1951   79.838   1.3770   80.182   1.3688 -0.3438034 1.941623 
1 1 1    7   28   12 o   56.504   1.0958   31.945   1.2369   32.717   1.8005   31.255   1.7022   57.147   1.5753   55.860   1.5236 1.287540 2.191551 
1 1 1    7   28   13 o   76.171   0.9618   58.027   1.4641   59.995   2.1210   56.235   2.0236   77.402   1.3701   74.939   1.3501 2.463585 1.923578 
1 1 1    7   28   14 o   31.229   1.6509   9.7821   1.0246   11.343   1.4832   8.3572   1.4170   33.616   2.2061   28.841   2.4566 4.775074 3.301786 
1 1 1    7   28   15 o  109.833   0.9632  120.810   2.1157  119.802   2.9815  121.833   3.0028  109.371   1.3630  110.295   1.3613 -0.9236221 1.926367 
1 1 1    7   28   16 o   88.507   0.8317   78.363   1.4704   79.682   2.1396   77.183   2.0242   89.210   1.1992   87.804   1.1527 1.405899 1.663358 
1 1 1    7   28   17 o   18.450   2.2397   3.5008   0.8050   3.1665   1.1460   3.8262   1.1309   17.413   3.4125   19.487   2.9017 -2.074415 4.479357 
1 1 1    7   28   18 o   27.853   1.5056   7.7839   0.8383   8.0123   1.2101   7.5732   1.1623   28.244   2.1422   27.461   2.1163 0.7833290 3.011283 
1 1 1    7   28   19 o   95.696   0.7953   91.682   1.5219   93.919   2.1646   89.496   2.1402   96.851   1.1175   94.541   1.1319 2.309196 1.590577 
1 1 1    7   28   20 o   54.543   0.8734   29.797   0.9524   29.772   1.3275   29.824   1.3671   54.521   1.2174   54.566   1.2528 -0.4491043E-01 1.746832 
1 1 1    7   28   21 o   58.829   0.8273   34.644   0.9731   33.889   1.3563   35.444   1.3971   58.170   1.1658   59.489   1.1743 -1.319180 1.654663 
1 1 1    7   28   22 o   14.505   2.5159   2.2101   0.7280   1.8419   1.0089   2.6099   1.0514   13.265   3.6776   15.744   3.4343 -2.478775 5.031771 
1 1 1    7   28   23 o   53.298   0.8410   28.451   0.8963   29.244   1.2760   27.680   1.2594   54.031   1.1808   52.565   1.1979 1.465988 1.682080 
1 1 1    7   28   24 o   50.369   0.8296   25.419   0.8357   25.076   1.1819   25.763   1.1818   50.028   1.1812   50.711   1.1652 -0.6822090 1.659205 
1 1 1    7   28   25 o   44.414   0.8951   19.828   0.7928   21.168   1.1087   18.426   1.1342   45.958   1.2062   42.869   1.3229 3.089222 1.790236 
1 1 1    7   28   26 o   22.421   1.4350   5.0629   0.6432   5.1773   0.9028   4.9450   0.9165   22.681   1.9902   22.160   2.0679 0.5202847 2.870052 
1 1 1    7   28   27 o   67.977   0.7149   46.284   0.9715   46.081   1.3530   46.499   1.3957   67.825   0.9975   68.129   1.0243 -0.3037491 1.429731 
1 1 1    7   28   28 o   47.720   0.7582   22.827   0.7233   22.554   1.0340   23.089   1.0122   47.439   1.0898   48.002   1.0544 -0.5632133 1.516356 
1 1 1    7   28   29 o   38.623   0.8250   14.947   0.6370   15.467   0.9164   14.461   0.8861   39.272   1.1667   37.974   1.1667 1.298115 1.649997 
1 1 1    7   28   30 o   42.431   0.7637   18.051   0.6479   18.178   0.9292   17.931   0.9038   42.575   1.0912   42.287   1.0686 0.2874870 1.527360 
1 1 1    7   28   31 o   33.427   0.8996   11.254   0.5985   10.859   0.8822   11.591   0.8147   32.874   1.3418   33.980   1.1987 -1.106369 1.799267 
1 1 1    7   28   32 o   33.304   0.9311   11.095   0.6187   10.220   0.8432   12.116   0.9106   31.888   1.3222   34.721   1.3114 -2.833496 1.862200 
1 1 1    7   28   33 o   44.372   0.7758   19.753   0.6881   20.066   0.9917   19.462   0.9556   44.708   1.1091   44.035   1.0851 0.6738129 1.551616 
1 1 1    7   28   34 o   14.780   1.7573   2.2708   0.5065   2.3921   0.7041   2.1406   0.7292   15.323   2.2975   14.236   2.6598 1.086176 3.514645 
1 1 1    7   28   35 o   31.431   0.7559   9.9245   0.4751   9.7731   0.6637   10.083   0.6803   31.186   1.0641   31.676   1.0738 -0.4899349 1.511737 
1 1 1    7   28   36 o   16.294   1.2293   2.6931   0.4005   2.7442   0.5743   2.6448   0.5588   16.443   1.7463   16.145   1.7307 0.2982140 2.458647 
1 1 1    7   28   37 o   51.833   0.5807   26.974   0.6016   26.711   0.8643   27.221   0.8378   51.584   0.8378   52.082   0.8043 -0.4977417 1.161386 
1 1 1    7   28   38 o   7.2353   1.8231   0.2768   0.3692   0.9290   0.5768  -0.1758   0.4806   9.3424   2.8377   5.1282   2.2897 4.214161 3.646283 
1 1 1    7   28   39 o   39.200   0.5368   15.450   0.4190   15.227   0.6195   15.639   0.5690   38.930   0.7956   39.470   0.7208 -0.5396080 1.073550 
1 1 1    7   28   40 o   9.3829   1.8285   0.9131   0.3419   1.1495   0.5811   0.7880   0.4228   10.222   2.7726   8.5440   2.3846 1.677736 3.656950 
1 1 1    7   28   41 o   17.089   0.9063   2.9816   0.3071   2.8227   0.4578   3.1116   0.4141   16.653   1.3746   17.525   1.1814 -0.8716927 1.812523 
1 1 1    7   28   42 o   6.9190   1.5945   0.4867   0.2580   0.3508   0.3622   0.6265   0.3675   6.2151   2.2549   7.6230   2.2549 -1.407963 3.188911 
1 1 1    7   28   43 o   8.4647   1.6869   0.8212   0.2883   0.8971   0.3405   0.6290   0.5419   9.0914   1.9311   7.8381   2.7666 1.253289 3.373856 
1 1 1    7   28   44 o   17.980   0.6825   3.2646   0.2449   3.0809   0.3335   3.4796   0.3608   17.435   0.9564   18.524   0.9740 -1.089167 1.365026 
1 1 1    7   28   45 o   18.837   0.5396   3.5807   0.2030   3.6378   0.2962   3.5301   0.2787   18.974   0.7806   18.699   0.7451 0.2745705 1.079137 
1 1 1    7   28   46 o   14.580   0.6402   2.1360   0.1856   2.3907   0.2818   1.9411   0.2465   15.335   0.9189   13.825   0.8917 1.510193 1.280438 
1 1 1    7   28   47 o   4.8144   1.3092   0.1862   0.1767   0.2055   0.2694   0.1716   0.2340   4.9895   1.9160   4.6394   1.7847 0.3500552 2.618426 
1 1 1    7   28   48 o   12.067   0.6950   1.4920   0.1671   1.5558   0.2494   1.4402   0.2250   12.289   1.0149   11.845   0.9499 0.4440022 1.390078 
1 1 1    7   28   49 o   10.929   0.7483   1.2520   0.1618   1.1209   0.2379   1.3647   0.2207   10.356   1.1486   11.503   0.9593 -1.146267 1.496526 
1 1 1    7   28   50 o   5.7665   1.1949   0.3835   0.1468   0.3537   0.2187   0.4079   0.1980   5.5656   1.7585   5.9673   1.6181 -0.4017105 2.389711 
1 1 1    7   28   51 o   17.148   0.3884   2.9870   0.1314   2.9600   0.2025   3.0066   0.1728   17.060   0.5934   17.235   0.5014 -0.1752071 0.7768618 
1 1 1    7   28   52 o   7.1641   0.8433   0.5800   0.1131   0.3894   0.1626   0.7589   0.1575   5.8188   1.4099   8.5094   0.9257 -2.690592 1.686627 
1 1 1    7   28   53 o   19.188   0.2504   3.7359   0.0940   3.5871   0.1477   3.8371   0.1218   18.847   0.3919   19.528   0.3119 -0.6805763 0.5008757 
1 1 1    7   28   54 o   9.1908   0.4804   0.8754   0.0879   0.8572   0.1296   0.8910   0.1197   9.0864   0.7129   9.2953   0.6440 -0.2089453 0.9607211 
1 1 1    7   28   55 o   3.2875   0.8465   0.0719   0.0849  -0.0661   0.1195   0.2126   0.1207   2.3473   1.0839   4.2276   1.3006 -1.880258 1.693055 
1 1 1    7   28   56 o   3.3077   0.8718   0.1154   0.0776   0.1388   0.1133   0.0948   0.1065   3.5006   1.2621   3.1148   1.2029 0.3857751 1.743559 
1 1 1    7   28   57 o   2.4535   0.7612   0.0037   0.0719   0.0175   0.1031  -0.0094   0.1004   2.5436   1.1012   2.3634   1.0511 0.1802223 1.522332 
1 1 1    7   28   58 o   4.3292   0.8324   0.2294   0.0726   0.2155   0.1213   0.2371   0.0907   4.1498   1.3097   4.5085   1.0278 -0.3586431 1.664893 
1 1 1    7   28   59 o   2.9327   0.7633   0.0846   0.0614   0.1260   0.0849   0.0392   0.0889   3.3102   1.0985   2.5552   1.0602 0.7549272 1.526682 
1 1 1    7   28   60 o   3.1031   0.7936   0.0926   0.0631   0.1547   0.1021   0.0541   0.0804   3.6080   1.2044   2.5981   1.0339 1.009924 1.587273 
1 1 1    7   28   61 o   3.3054   0.7427   0.1283   0.0563   0.0926   0.0910   0.1504   0.0716   3.0048   1.1240   3.6060   0.9710 -0.6012104 1.485311 
1 1 1    7   28   62 o   2.8523   0.7175   0.0865   0.0512   0.0711   0.0840   0.0956   0.0645   2.7713   1.0687   2.9334   0.9576 -0.1621182 1.435009 
1 1 1    7   28   63 o   4.6176   0.6109   0.2347   0.0539   0.2088   0.0707   0.2706   0.0833   4.3211   0.8483   4.9141   0.8795 -0.5930624 1.221889 
1 1 1    7   28   64 o   6.1306   0.4057   0.3865   0.0494   0.3385   0.0660   0.4479   0.0746   5.6998   0.5787   6.5614   0.5687 -0.8615675 0.8113695 
1 1 1    7   28   65 o   3.5578   0.6577   0.1454   0.0474   0.1529   0.0662   0.1375   0.0678   3.6590   0.9080   3.4565   0.9518 0.2025194 1.315422 
1 1 1    7   29    0 o   12.190   3.6134   2.1136   1.2436   2.1136   1.2436   2.1136   1.2436   12.190   5.1101   12.190   5.1101 0.000000 0.000000 
1 1 1    7   29    1 o   87.718   0.8727   76.871   1.5262   75.109   2.0673   78.981   2.2626   86.620   1.1933   88.817   1.2738 -2.197662 1.745414 
1 1 1    7   29    2 o  106.267   0.9615  113.354   2.0318  115.823   2.7473  110.373   3.0185  107.555   1.2771  104.978   1.4377 2.577904 1.923044 
1 1 1    7   29    3 f   71.973   0.9085   51.863   1.3075   51.691   1.8320   52.042   1.8666   71.853   1.2749   72.094   1.2946 -0.2418060 1.816906 
1 1 1    7   29    4 o   55.441   1.1178   30.796   1.2361   30.792   1.6871   30.800   1.8163   55.442   1.5215   55.441   1.6380 0.3585815E-03 2.235609 
1 1 1    7   29    5 o  100.884   0.9367  101.882   1.8890  102.808   2.7235  101.023   2.6222  101.324   1.3439  100.444   1.3053 0.8792191 1.873493 
1 1 1    7   29    6 o   45.719   1.1962   20.931   1.0898   21.159   1.6153   20.740   1.4765   45.943   1.7579   45.494   1.6227 0.4489975 2.392323 
1 1 1    7   29    7 o   57.075   1.0346   32.582   1.1789   33.444   1.7270   31.829   1.6133   57.779   1.4945   56.371   1.4310 1.407738 2.069104 
1 1 1    7   29    8 o   25.624   1.9587   6.6149   1.0014   7.1730   1.4210   6.0644   1.4113   26.705   2.6606   24.543   2.8752 2.161961 3.917336 
1 1 1    7   29    9 o   17.130   2.8240   3.0863   0.9523   3.5415   1.3679   2.6581   1.3267   18.366   3.8476   15.895   4.1347 2.470774 5.648010 
1 1 1    7   29   10 o   28.781   1.7037   8.3130   0.9795   8.9033   1.4123   7.7658   1.3596   29.766   2.3724   27.795   2.4458 1.970745 3.407346 
1 1 1    7   29   11 o  116.521   0.9590  135.950   2.2341  134.212   3.1146  137.793   3.2066  115.756   1.3453  117.287   1.3670 -1.531105 1.917941 
1 1 1    7   29   12 f  110.046   0.9307  121.155   2.0404  122.865   3.0321  119.739   2.7584  110.748   1.3689  109.345   1.2613 1.403336 1.861417 
1 1 1    7   29   13 o   38.299   1.1084   14.701   0.8488   14.266   1.1934   15.146   1.2076   37.725   1.5817   38.873   1.5532 -1.148239 2.216833 
1 1 1    7   29   14 o   42.099   1.0275   17.761   0.8651   17.672   1.2214   17.850   1.2254   41.993   1.4544   42.205   1.4518 -0.2120590 2.054940 
1 1 1    7   29   15 o  116.000   0.8044  134.722   1.8656  135.488   2.6785  134.001   2.6000  116.318   1.1514  115.682   1.1238 0.6363449 1.608872 
1 1 1    7   29   16 o   57.106   0.8281   32.659   0.9456   33.369   1.3429   31.960   1.3318   57.723   1.1633   56.490   1.1788 1.233006 1.656100 
1 1 1    7   29   17 o   45.278   0.9143   20.554   0.8273   20.086   1.1844   20.999   1.1562   44.773   1.3227   45.784   1.2626 -1.010471 1.828573 
1 1 1    7   29   18 o   22.905   1.6195   5.3697   0.7280   4.3162   1.0522   6.3370   1.0082   20.696   2.5419   25.114   2.0073 -4.417110 3.238922 
1 1 1    7   29   19 o   53.953   0.8051   29.148   0.8687   28.510   1.2173   29.809   1.2399   53.351   1.1408   54.554   1.1364 -1.202709 1.610287 
1 1 1    7   29   20 o   16.425   2.1061   2.7998   0.6712   2.3375   0.9537   3.2537   0.9449   14.894   3.2894   17.956   2.6312 -3.061378 4.212295 
1 1 1    7   29   21 o   51.151   0.7948   26.225   0.8127   25.339   1.1529   27.100   1.1457   50.290   1.1462   52.012   1.1014 -1.722046 1.589616 
1 1 1    7   29   22 o   52.752   0.7718   27.845   0.8134   28.562   1.1841   27.205   1.1191   53.392   1.1089   52.112   1.0738 1.280499 1.543595 
1 1 1    7   29   23 o   37.788   0.9201   14.316   0.6953   14.633   0.9925   14.010   0.9743   38.199   1.2991   37.378   1.3033 0.8215065 1.840210 
1 1 1    7   29   24 o   40.911   0.8647   16.782   0.7074   16.918   0.9957   16.645   1.0052   41.078   1.2120   40.744   1.2336 0.3343811 1.729357 
1 1 1    7   29   25 o   65.389   0.7361   42.757   0.9614   44.484   1.4047   41.235   1.3186   66.627   1.0541   64.151   1.0277 2.475761 1.472208 
1 1 1    7   29   26 o   60.269   0.6708   36.403   0.8080   36.064   1.1623   36.719   1.1240   59.995   0.9687   60.542   0.9283 -0.5473480 1.341629 
1 1 1    7   29   27 o   28.889   1.0005   8.3822   0.5780   8.5634   0.8267   8.2090   0.8084   29.195   1.4159   28.584   1.4141 0.6103630 2.001097 
1 1 1    7   29   28 o   47.376   0.6836   22.500   0.6477   22.275   0.9145   22.727   0.9176   47.138   0.9700   47.614   0.9636 -0.4761887 1.367256 
1 1 1    7   29   29 o   31.332   0.8611   9.8514   0.5388   10.636   0.7732   9.1107   0.7512   32.547   1.1878   30.117   1.2471 2.430689 1.722209 
1 1 1    7   29   30 o   24.577   0.9923   6.0749   0.4875   6.3542   0.6954   5.8049   0.6837   25.134   1.3833   24.019   1.4231 1.114994 1.984659 
1 1 1    7   29   31 o   55.036   0.5830   30.359   0.6417   30.367   0.9088   30.350   0.9064   55.044   0.8255   55.029   0.8235 0.1507187E-01 1.166036 
1 1 1    7   29   32 o   63.294   0.5583   40.160   0.7068   39.832   0.9990   40.488   1.0001   63.035   0.7924   63.553   0.7868 -0.5184441 1.116678 
1 1 1    7   29   33 o   35.275   0.6657   12.475   0.4693   13.046   0.6793   11.953   0.6491   36.046   0.9422   34.504   0.9406 1.542740 1.331346 
1 1 1    7   29   34 o   32.965   0.6569   10.919   0.4326   10.826   0.6255   11.005   0.5989   32.827   0.9528   33.104   0.9046 -0.2776337 1.313822 
1 1 1    7   29   35 f   7.6653   1.9899   0.5023   0.4006   0.4254   0.5492   0.5898   0.5855   7.3065   2.7559   8.0242   2.8713 -0.7176423 3.979841 
1 1 1    7   29   36 o   7.0751   1.8964   0.3889   0.3730   0.5058   0.5126   0.2573   0.5437   7.4633   2.6849   6.6869   2.6789 0.7763791 3.792778 
1 1 1    7   29   37 o   7.6130   1.8877   0.5558   0.3559   0.5716   0.4893   0.5379   0.5187   7.6432   2.6354   7.5828   2.7035 0.6035995E-01 3.775476 
1 1 1    7   29   38 o   26.553   0.7222   7.0851   0.3819   6.8295   0.5132   7.4021   0.5717   26.027   0.9860   27.080   1.0556 -1.052958 1.444439 
1 1 1    7   29   39 o   16.493   0.9451   2.7443   0.3077   2.9022   0.4804   2.6345   0.4007   16.873   1.4235   16.113   1.2434 0.7604885 1.890110 
1 1 1    7   29   40 o   15.325   0.9437   2.3728   0.2836   2.5121   0.4528   2.2828   0.3638   15.666   1.4452   14.985   1.2139 0.6810131 1.887331 
1 1 1    7   29   41 f   16.851   0.7764   2.8645   0.2605   3.1026   0.3915   2.6753   0.3490   17.470   1.1206   16.233   1.0751 1.236917 1.552899 
1 1 1    7   29   42 o   11.453   1.2663   1.3932   0.2735   1.4018   0.3472   1.3791   0.4439   11.651   1.4899   11.254   2.0481 0.3973389 2.532664 
1 1 1    7   29   43 o   5.4725   1.4920   0.2242   0.2362   0.3393   0.3284   0.1007   0.3400   5.9621   2.1488   4.9828   2.0706 0.9793534 2.984076 
1 1 1    7   29   44 o   9.2230   1.1736   0.8926   0.2105   1.0572   0.3227   0.7709   0.2776   10.034   1.6083   8.4122   1.7095 1.621509 2.347119 
1 1 1    7   29   45 o   4.2441   1.2849   0.0243   0.1945   0.0058   0.2721   0.0436   0.2783   4.1519   1.7930   4.3364   1.8411 -0.1844826 2.569885 
1 1 1    7   29   46 o   6.9130   1.3213   0.5346   0.1886   0.6654   0.2801   0.4262   0.2551   7.6578   1.8472   6.1682   1.8896 1.489578 2.642532 
1 1 1    7   29   47 o   9.3760   0.9819   0.9360   0.1836   0.9175   0.2681   0.9523   0.2519   9.2647   1.4471   9.4874   1.3274 -0.2227230 1.963704 
1 1 1    7   29   48 o   11.344   0.6942   1.3311   0.1572   1.2289   0.2166   1.4449   0.2285   10.879   0.9957   11.808   0.9676 -0.9294348 1.388360 
1 1 1    7   29   49 o   10.063   0.6530   1.0525   0.1313   1.0430   0.1882   1.0615   0.1833   10.012   0.9401   10.114   0.9064 -0.1020212 1.305935 
1 1 1    7   29   50 o   8.4463   0.7075   0.7544   0.1189   0.6781   0.1696   0.8280   0.1667   7.9986   1.0604   8.8940   0.9369 -0.8954058 1.414960 
1 1 1    7   29   51 f   4.5422   1.0483   0.2329   0.1108   0.2777   0.1573   0.1888   0.1560   4.8887   1.4811   4.1957   1.4839 0.6929512 2.096609 
1 1 1    7   29   52 f   3.1986   0.9277   0.0407   0.1011  -0.0611   0.1462   0.1341   0.1401   2.6887   1.2251   3.7085   1.3934 -1.019816 1.855331 
1 1 1    7   29   53 o   9.7026   0.4496   0.9745   0.0871   0.9607   0.1267   0.9869   0.1198   9.6256   0.6584   9.7796   0.6124 -0.1539993 0.8991734 
1 1 1    7   29   54 o   2.7179   0.8318   0.0189   0.0831   0.0204   0.1201   0.0174   0.1152   2.7477   1.1888   2.6881   1.1638 0.5960369E-01 1.663674 
1 1 1    7   29   55 o   3.2441   0.8720   0.0963   0.0799   0.1746   0.1235   0.0400   0.1048   3.7900   1.3226   2.6982   1.1369 1.091818 1.744042 
1 1 1    7   29   56 o   7.4590   0.4412   0.5832   0.0658   0.5895   0.0945   0.5773   0.0917   7.4946   0.6304   7.4234   0.6174 0.7114267E-01 0.8824094 
1 1 1    7   29   57 o   2.3722   0.7135  -0.0027   0.0643  -0.0816   0.0921   0.0722   0.0898   1.9253   0.9079   2.8191   1.1009 -0.8938091 1.426989 
1 1 1    7   29   58 o   3.4518   0.7610   0.1390   0.0586   0.1200   0.0834   0.1575   0.0824   3.2453   1.0889   3.6583   1.0633 -0.4130616 1.521962 
1 1 1    7   29   59 o   2.9761   0.6978   0.0967   0.0500   0.1283   0.0697   0.0633   0.0717   3.3380   0.9804   2.6142   0.9931 0.7237821 1.395540 
1 1 1    7   29   60 o   2.9852   0.6680   0.0959   0.0490   0.1498   0.0676   0.0360   0.0712   3.6128   0.9298   2.3576   0.9594 1.255223 1.336058 
1 1 1    7   29   61 o   2.5501   0.7144   0.0524   0.0541   0.0387   0.0838   0.0622   0.0708   2.5045   1.0335   2.5958   0.9865 -0.9135318E-01 1.428711 
1 1 1    7   29   62 f   4.7116   0.4693   0.2267   0.0435   0.2794   0.0697   0.1931   0.0556   5.1405   0.6777   4.2827   0.6493 0.8578115 0.9386024 
1 1 1    7   29   63 o   2.3653   0.6947   0.0278   0.0545   0.0072   0.0760   0.0496   0.0783   2.1887   0.9464   2.5418   1.0172 -0.3530309 1.389353 
1 1 1    7   29   64 o   1.9626   0.6117  -0.0272   0.0500   0.0327   0.0706  -0.0874   0.0708   2.3236   0.9520   1.6016   0.7684 0.7219794 1.223399 
1 1 1    7   30    0 o   9.5847   3.6658   1.3367   1.3697   1.3367   1.3697   1.3367   1.3697   9.5847   5.1842   9.5847   5.1842 0.000000 0.000000 
1 1 1    7   30    1 o   66.290   0.9134   43.993   1.2106   44.840   1.7398   43.198   1.6856   66.908   1.3001   65.672   1.2834 1.235733 1.826861 
1 1 1    7   30    2 o   27.909   1.7353   8.0341   0.9437   9.4690   1.2849   6.3530   1.3907   30.706   2.0922   25.111   2.7692 5.594908 3.470690 
1 1 1    7   30    3 f   62.028   1.0276   38.523   1.2670   38.269   1.6976   38.842   1.9036   61.805   1.3734   62.251   1.5289 -0.4468384 2.055200 
1 1 1    7   30    4 o  122.223   0.8849  149.623   2.1630  150.121   3.0481  149.117   3.0699  122.429   1.2448  122.017   1.2580 0.4119873 1.769761 
1 1 1    7   30    5 o   73.838   0.8983   54.689   1.3208   55.512   1.7941   53.715   1.9518   74.452   1.2049   73.224   1.3327 1.227158 1.796629 
1 1 1    7   30    6 o   69.165   0.8679   47.908   1.2004   49.210   1.7059   46.631   1.6895   70.097   1.2168   68.233   1.2380 1.863464 1.735874 
1 1 1    7   30    7 o   55.183   0.9009   30.482   0.9938   31.272   1.4304   29.744   1.3819   55.873   1.2800   54.492   1.2680 1.381084 1.801728 
1 1 1    7   30    8 o   69.605   0.7808   48.503   1.0867   48.174   1.5171   48.849   1.5573   69.363   1.0936   69.846   1.1148 -0.4823532 1.561663 
1 1 1    7   30    9 o   39.909   1.0116   15.962   0.8074   16.147   1.1462   15.781   1.1375   40.138   1.4278   39.680   1.4334 0.4581413 2.023192 
1 1 1    7   30   10 o   68.903   0.7637   47.537   1.0523   47.856   1.4916   47.220   1.4849   69.133   1.0788   68.672   1.0812 0.4609375 1.527317 
1 1 1    7   30   11 o   59.152   0.7990   35.039   0.9453   35.340   1.3425   34.742   1.3311   59.404   1.1300   58.899   1.1300 0.5048904 1.598069 
1 1 1    7   30   12 o  113.911   0.7623  129.821   1.7358  126.538   2.4073  133.376   2.5052  112.414   1.0707  115.409   1.0854 -2.995377 1.524622 
1 1 1    7   30   13 o   29.475   1.2342   8.7196   0.7275   8.6775   1.0297   8.7616   1.0281   29.403   1.7510   29.546   1.7398 -0.1428032 2.468407 
1 1 1    7   30   14 o   27.101   1.3116   7.3956   0.7083   8.1032   0.9999   6.6829   1.0034   28.411   1.7597   25.790   1.9454 2.620773 2.623192 
1 1 1    7   30   15 o   64.077   0.7388   41.112   0.9467   41.840   1.3483   40.404   1.3296   64.637   1.0430   63.518   1.0466 1.119175 1.477574 
1 1 1    7   30   16 o   95.569   0.7087   91.461   1.3546   91.273   1.9058   91.653   1.9258   95.470   0.9981   95.668   1.0065 -0.1976929 1.417484 
1 1 1    7   30   17 o   44.082   0.8642   19.447   0.7609   18.108   1.0562   20.893   1.0972   42.504   1.2424   45.659   1.2015 -3.154381 1.728347 
1 1 1    7   30   18 o   26.793   1.2689   7.2194   0.6779   7.1636   0.9960   7.2676   0.9254   26.691   1.8657   26.895   1.7203 -0.2043076 2.537807 
1 1 1    7   30   19 o   42.061   0.8417   17.735   0.7080   17.918   0.9989   17.550   1.0037   42.281   1.1812   41.842   1.1994 0.4384117 1.683397 
1 1 1    7   30   20 o   59.567   0.6946   35.542   0.8275   35.791   1.1721   35.294   1.1684   59.776   0.9804   59.359   0.9842 0.4166985 1.389142 
1 1 1    7   30   21 o   59.740   0.7028   35.751   0.8376   35.716   1.1449   35.792   1.2286   59.712   0.9587   59.768   1.0278 -0.5613708E-01 1.405508 
1 1 1    7   30   22 o   51.412   0.7266   26.510   0.7465   25.507   1.0628   27.488   1.0489   50.448   1.0533   52.376   1.0013 -1.928062 1.453273 
1 1 1    7   30   23 f   36.776   0.8443   13.572   0.6208   13.199   0.8802   13.940   0.8757   36.272   1.2133   37.280   1.1746 -1.008160 1.688693 
1 1 1    7   30   24 o   24.389   1.1639   5.9894   0.5673   5.7132   0.8002   6.2686   0.8045   23.820   1.6797   24.958   1.6116 -1.137699 2.327809 
1 1 1    7   30   25 f   48.467   0.7088   23.539   0.6849   23.368   0.9303   23.741   1.0119   48.280   0.9635   48.654   1.0399 -0.3738632 1.417629 
1 1 1    7   30   26 o   7.8971   2.1770   0.4080   0.4963   0.3730   0.7081   0.4417   0.6958   7.8186   3.0821   7.9755   3.0755 -0.1569242 4.354095 
1 1 1    7   30   27 o   58.490   0.5958   34.285   0.6970   34.350   0.9865   34.221   0.9849   58.545   0.8425   58.436   0.8427 0.1096039 1.191628 
1 1 1    7   30   28 o   42.389   0.6620   18.022   0.5612   17.750   0.7937   18.293   0.7935   42.069   0.9433   42.710   0.9290 -0.6403580 1.323917 
1 1 1    7   30   29 o   33.742   0.7248   11.426   0.4890   11.759   0.6985   11.107   0.6849   34.223   1.0205   33.260   1.0296 0.9637070 1.449614 
1 1 1    7   30   30 o   19.074   1.1280   3.6714   0.4297   3.9315   0.6229   3.4351   0.5937   19.719   1.5794   18.428   1.6108 1.290850 2.255903 
1 1 1    7   30   31 o   41.922   0.5954   17.643   0.4990   17.288   0.7117   17.987   0.6998   41.503   0.8574   42.340   0.8264 -0.8367767 1.190884 
1 1 1    7   30   32 o   15.254   1.2339   2.3664   0.3762   2.3167   0.5385   2.4139   0.5257   15.091   1.7841   15.416   1.7050 -0.3245468 2.467825 
1 1 1    7   30   33 o   6.9004   1.8214   0.3830   0.3416   0.2546   0.4938   0.5009   0.4731   6.4684   2.5663   7.3324   2.5853 -0.8640122 3.642719 
1 1 1    7   30   34 o   23.331   0.7502   5.4880   0.3497   5.4541   0.5051   5.5192   0.4847   23.257   1.0858   23.404   1.0354 -0.1470451 1.500366 
1 1 1    7   30   35 o   26.803   0.6532   7.2338   0.3498   7.2042   0.5053   7.2610   0.4848   26.746   0.9446   26.860   0.9025 -0.1134624 1.306494 
1 1 1    7   30   36 o   6.9544   1.7087   0.4658   0.2925   0.3868   0.4207   0.5397   0.4070   6.6265   2.4277   7.2822   2.4052 -0.6557016 3.417356 
1 1 1    7   30   37 o   27.242   0.5689   7.4702   0.3096   7.4486   0.4481   7.4899   0.4283   27.201   0.8237   27.284   0.7849 -0.8358955E-01 1.137770 
1 1 1    7   30   38 o   8.8732   1.5365   0.8550   0.2679   0.9074   0.4157   0.8177   0.3504   9.0788   2.2884   8.6675   2.0509 0.4112921 3.072948 
1 1 1    7   30   39 o   10.157   1.4483   1.1755   0.2921   0.5464   0.4204   1.7630   0.4062   7.2460   2.4443   13.068   1.5544 -5.821516 2.896665 
1 1 1    7   30   40 f   14.410   0.9947   2.1408   0.2860   2.0705   0.4139   2.2051   0.3958   14.167   1.4607   14.652   1.3506 -0.4856806 1.989424 
1 1 1    7   30   41 f   27.191   0.5709   7.4795   0.3100   7.5485   0.4277   7.4032   0.4499   27.332   0.7824   27.050   0.8316 0.2823448 1.141850 
1 1 1    7   30   42 o   9.7914   1.2055   1.0246   0.2310   1.0451   0.3365   1.0064   0.3176   9.7972   1.7832   9.7856   1.6228 0.1159286E-01 2.411072 
1 1 1    7   30   43 o   17.989   0.5948   3.2769   0.2129   3.3867   0.3194   3.1891   0.2857   18.248   0.8752   17.730   0.8056 0.5174866 1.189514 
1 1 1    7   30   44 o   4.6869   1.3067   0.1406   0.1908  -0.0372   0.2871   0.2813   0.2554   4.0726   1.7984   5.3013   1.8963 -1.228686 2.613498 
1 1 1    7   30   45 o   14.052   0.5783   2.0222   0.1620   1.9463   0.2363   2.0895   0.2225   13.788   0.8568   14.316   0.7770 -0.5276947 1.156611 
1 1 1    7   30   46 o   5.6818   1.2237   0.3681   0.1523   0.3265   0.2255   0.4030   0.2065   5.4195   1.7901   5.9441   1.6688 -0.5245919 2.447331 
1 1 1    7   30   47 o   5.6606   1.1625   0.3675   0.1392   0.4064   0.2049   0.3341   0.1898   5.9177   1.6629   5.4034   1.6249 0.5142717 2.324981 
1 1 1    7   30   48 o   4.6683   1.1430   0.2369   0.1294   0.2571   0.1963   0.2214   0.1722   4.8165   1.6684   4.5201   1.5629 0.2964029 2.286072 
1 1 1    7   30   49 o   6.9476   0.9010   0.5394   0.1204   0.5113   0.1650   0.5715   0.1762   6.7540   1.2683   7.1411   1.2801 -0.3871331 1.802067 
1 1 1    7   30   50 o   5.4498   1.0011   0.3447   0.1144   0.2220   0.1578   0.4808   0.1662   4.4235   1.4976   6.4761   1.3288 -2.052561 2.002129 
1 1 1    7   30   51 o   3.4573   0.9846   0.0950   0.1046   0.0988   0.1449   0.0907   0.1510   3.4647   1.3852   3.4499   1.3995 0.1477051E-01 1.969105 
1 1 1    7   30   52 o   4.6763   0.9093   0.2592   0.0900   0.3430   0.1317   0.1860   0.1231   5.3765   1.2479   3.9761   1.3229 1.400409 1.818628 
1 1 1    7   30   53 o   2.9988   0.8529   0.0670   0.0819   0.0020   0.1188   0.1257   0.1130   2.6127   1.1549   3.3850   1.2553 -0.7722936 1.705747 
1 1 1    7   30   54 o   4.1788   0.8347   0.2118   0.0733   0.2445   0.1049   0.1805   0.1026   4.4991   1.1588   3.8584   1.2018 0.6406620 1.669447 
1 1 1    7   30   55 o   2.4074   0.7476  -0.0133   0.0713   0.0518   0.1045  -0.0701   0.0975   2.7752   1.1504   2.0396   0.9553 0.7356834 1.495291 
1 1 1    7   30   56 o   2.5261   0.7341   0.0351   0.0612   0.0729   0.0862  -0.0033   0.0869   2.8015   1.0820   2.2506   0.9923 0.5509152 1.468111 
1 1 1    7   30   57 o   3.2658   0.7406   0.1214   0.0560   0.0900   0.0795   0.1523   0.0789   2.9253   1.0567   3.6063   1.0380 -0.6809809 1.481236 
1 1 1    7   30   58 o   4.6601   0.5584   0.2406   0.0498   0.1886   0.0713   0.2901   0.0696   4.0761   0.8984   5.2441   0.6633 -1.167974 1.116701 
1 1 1    7   30   59 o   4.1974   0.5478   0.1946   0.0445   0.1535   0.0634   0.2343   0.0623   3.6808   0.8735   4.7139   0.6613 -1.033132 1.095600 
1 1 1    7   30   60 o   3.8210   0.6513   0.1681   0.0492   0.1793   0.0664   0.1545   0.0732   3.9915   0.8561   3.6505   0.9817 0.3410058 1.302585 
1 1 1    7   30   61 o   3.2433   0.5959   0.1182   0.0386   0.1170   0.0502   0.1200   0.0604   3.2389   0.7824   3.2477   0.8991 -0.8792639E-02 1.191885 
1 1 1    7   30   62 o   2.3503   0.6379   0.0302   0.0464   0.0916   0.0671  -0.0263   0.0643   2.8930   0.9768   1.8076   0.8207 1.085355 1.275782 
1 1 1    7   31    0 o  101.080   1.0867  102.390   3.1052  102.390   3.1052  102.390   3.1052  101.080   1.5368  101.080   1.5368 0.000000 0.000000 
1 1 1    7   31    1 o   71.378   1.0369   50.683   1.4500   49.182   1.8584   53.020   2.3180   70.054   1.3264   72.702   1.5942 -2.647827 2.073840 
1 1 1    7   31    2 o   88.137   0.8640   77.799   1.5227   76.109   2.1323   79.557   2.1752   87.161   1.2232   89.113   1.2205 -1.952438 1.727907 
1 1 1    7   31    3 o   49.273   1.0665   24.218   1.0350   23.634   1.3435   25.069   1.6231   48.557   1.3835   49.988   1.6235 -1.430695 2.132991 
1 1 1    7   31    4 o  101.708   0.8091  103.627   1.6448  103.977   2.2884  103.252   2.3658  101.889   1.1230  101.527   1.1651 0.3623581 1.618225 
1 1 1    7   31    5 o   14.668   2.5139   2.2637   0.7340   1.8719   1.0180   2.6880   1.0593   13.360   3.6900   15.976   3.4151 -2.615870 5.027844 
1 1 1    7   31    6 o   8.3777   2.4996   0.0680   0.7180  -0.0721   0.9939   0.2210   1.0385   7.9866   3.4376   8.7687   3.6297 -0.7821012 4.999170 
1 1 1    7   31    7 o   31.595   1.2092   10.010   0.7635   9.7557   1.0544   10.290   1.1069   31.175   1.6911   32.015   1.7288 -0.8394165 2.418338 
1 1 1    7   31    8 o   67.811   0.7502   46.055   1.0171   44.528   1.4325   47.606   1.4443   66.677   1.0742   68.946   1.0474 -2.268600 1.500335 
1 1 1    7   31    9 o   46.670   0.8516   21.826   0.7948   21.846   1.1235   21.805   1.1247   46.692   1.2031   46.648   1.2055 0.4438400E-01 1.703121 
1 1 1    7   31   10 o   67.893   0.7183   46.142   0.9751   45.013   1.3615   47.330   1.3971   67.041   1.0154   68.745   1.0162 -1.704216 1.436532 
1 1 1    7   31   11 o   37.919   0.9666   14.423   0.7328   14.570   1.0260   14.270   1.0469   38.118   1.3458   37.720   1.3878 0.3983345 1.933203 
1 1 1    7   31   12 o   11.969   2.4481   1.4649   0.6401   0.9625   0.8977   1.9846   0.9131   10.242   3.5659   13.696   3.3553 -3.454313 4.896289 
1 1 1    7   31   13 o   41.288   0.8734   17.093   0.7211   17.268   1.0122   16.913   1.0274   41.504   1.2194   41.073   1.2507 0.4306831 1.746785 
1 1 1    7   31   14 o   48.716   0.7822   23.786   0.7619   24.248   1.0755   23.320   1.0796   49.192   1.0932   48.240   1.1190 0.9521599 1.564330 
1 1 1    7   31   15 o   30.007   1.0668   9.0405   0.6401   9.2752   0.9064   8.8071   0.9040   30.396   1.4909   29.617   1.5261 0.7797832 2.133527 
1 1 1    7   31   16 o   41.811   0.8272   17.527   0.6916   17.418   0.9849   17.633   0.9714   41.682   1.1815   41.940   1.1581 -0.2585258 1.654424 
1 1 1    7   31   17 o   34.523   0.9314   11.961   0.6430   12.112   0.9029   11.805   0.9159   34.747   1.2992   34.300   1.3351 0.4465408 1.862898 
1 1 1    7   31   18 o   17.098   1.7577   3.0369   0.5756   2.4207   0.8182   3.6408   0.8099   15.204   2.7951   18.992   2.1322 -3.787323 3.515472 
1 1 1    7   31   19 o   7.6976   2.2309   0.2069   0.5514   0.0378   0.7782   0.3773   0.7813   7.2601   3.0804   8.1351   3.2278 -0.8749623 4.461782 
1 1 1    7   31   20 o   44.399   0.7412   19.759   0.6580   19.408   0.9198   20.126   0.9417   43.995   1.0454   44.802   1.0510 -0.8065567 1.482349 
1 1 1    7   31   21 o   29.449   0.9808   8.7151   0.5772   8.6735   0.7987   8.7605   0.8350   29.379   1.3593   29.520   1.4143 -0.1411419 1.961672 
1 1 1    7   31   22 o   48.340   0.6762   23.427   0.6535   23.478   0.9374   23.379   0.9115   48.389   0.9686   48.291   0.9438 0.9843063E-01 1.352386 
1 1 1    7   31   23 o   73.015   0.6129   53.396   0.8940   54.197   1.2978   52.672   1.2334   73.533   0.8825   72.497   0.8506 1.035896 1.225702 
1 1 1    7   31   24 o   45.709   0.6486   20.943   0.5929   21.383   0.8457   20.519   0.8314   46.181   0.9157   45.237   0.9189 0.9433250 1.297237 
1 1 1    7   31   25 f   48.075   0.6466   23.206   0.6207   23.759   0.8603   22.605   0.8965   48.678   0.8837   47.472   0.9443 1.205482 1.293261 
1 1 1    7   31   26 f   10.651   2.0112   1.2075   0.4435   0.9159   0.6243   1.5046   0.6302   9.4328   2.9701   11.870   2.7127 -2.436776 4.022451 
1 1 1    7   31   27 o   29.114   0.7847   8.5196   0.4568   8.7946   0.6531   8.2562   0.6392   29.575   1.1041   28.654   1.1155 0.9211483 1.569489 
1 1 1    7   31   28 o   18.828   1.0933   3.5994   0.4102   3.3255   0.5890   3.8572   0.5715   18.118   1.6253   19.537   1.4627 -1.418684 2.186597 
1 1 1    7   31   29 o   18.311   1.0551   3.3917   0.3863   3.5242   0.5516   3.2643   0.5411   18.664   1.4778   17.959   1.5065 0.7053375 2.110263 
1 1 1    7   31   30 o   6.9155   1.8390   0.3593   0.3554   0.1436   0.5142   0.5565   0.4916   6.2061   2.5605   7.6248   2.6405 -1.418754 3.678083 
1 1 1    7   31   31 o   15.659   1.1097   2.4884   0.3470   2.6911   0.5019   2.3027   0.4803   16.273   1.5420   15.044   1.5962 1.228618 2.219414 
1 1 1    7   31   32 o   25.573   0.6928   6.5849   0.3542   6.6800   0.5098   6.4963   0.4925   25.750   0.9900   25.397   0.9696 0.3526764 1.385699 
1 1 1    7   31   33 o   12.523   1.2294   1.6159   0.3062   1.4873   0.4439   1.7327   0.4230   12.025   1.8457   13.020   1.6245 -0.9952221 2.458790 
1 1 1    7   31   34 o   14.706   1.0121   2.1853   0.2946   2.6683   0.4371   1.7830   0.3988   16.199   1.3491   13.214   1.5092 2.984483 2.024256 
1 1 1    7   31   35 o   29.319   0.5388   8.6611   0.3155   8.2639   0.4506   9.0430   0.4418   28.653   0.7864   29.985   0.7367 -1.332254 1.077559 
1 1 1    7   31   36 o   10.446   1.3256   1.1823   0.2656   0.9047   0.3842   1.4361   0.3675   9.0844   2.1464   11.807   1.5562 -2.722606 2.651122 
1 1 1    7   31   37 o   17.741   0.8098   3.1315   0.2793   3.5126   0.4620   2.9120   0.3506   18.544   1.2458   16.939   1.0349 1.604301 1.619580 
1 1 1    7   31   38 o   12.686   0.9592   1.6456   0.2425   1.7605   0.3624   1.5524   0.3262   13.077   1.3856   12.295   1.3267 0.7827740 1.918323 
1 1 1    7   31   39 o   8.7632   1.4620   0.9044   0.2562   0.5806   0.4289   1.0840   0.3194   7.3323   2.4690   10.194   1.5666 -2.861775 2.924081 
1 1 1    7   31   40 o   22.090   0.6257   4.9419   0.2715   4.8850   0.3516   5.0260   0.4275   21.964   0.8003   22.217   0.9621 -0.2532005 1.251453 
1 1 1    7   31   41 o   17.782   0.6110   3.2580   0.2142   2.8678   0.3180   3.5820   0.2897   16.764   0.9484   18.800   0.7706 -2.035765 1.222014 
1 1 1    7   31   42 o   14.357   0.8385   2.1636   0.2302   2.2216   0.2889   2.0629   0.3807   14.708   0.9822   14.006   1.3592 0.7020016 1.676901 
1 1 1    7   31   43 o   10.086   0.9197   1.0797   0.1841   1.1917   0.2560   0.9598   0.2650   10.670   1.1998   9.5024   1.3941 1.167835 1.839308 
1 1 1    7   31   44 o   9.3512   1.0081   0.9738   0.1780   1.1185   0.2390   0.7934   0.2669   10.321   1.1577   8.3816   1.6507 1.939190 2.016186 
1 1 1    7   31   45 o   7.9874   0.8818   0.6786   0.1405   0.7453   0.2061   0.6206   0.1921   8.3582   1.2332   7.6165   1.2608 0.7416453 1.763606 
1 1 1    7   31   46 o   4.6496   1.1322   0.2324   0.1313   0.1517   0.1893   0.3072   0.1822   4.1352   1.6022   5.1639   1.6001 -1.028770 2.264380 
1 1 1    7   31   47 o   12.308   0.4863   1.5481   0.1194   1.6867   0.1764   1.4308   0.1622   12.813   0.6882   11.802   0.6872 1.011529 0.9725742 
1 1 1    7   31   48 o   4.2775   1.0451   0.2026   0.1088   0.2029   0.1584   0.2024   0.1497   4.2877   1.4973   4.2672   1.4585 0.2047825E-01 2.090222 
1 1 1    7   31   49 o   3.9385   0.9837   0.1603   0.0997   0.2381   0.1448   0.0900   0.1376   4.5023   1.4317   3.3747   1.3494 1.127573 1.967422 
1 1 1    7   31   50 o   6.5072   0.7796   0.4779   0.0985   0.4404   0.1430   0.5118   0.1359   6.1652   1.2028   6.8491   0.9922 -0.6838932 1.559245 
1 1 1    7   31   51 o   3.3592   0.9187   0.1042   0.0920   0.0322   0.1306   0.1749   0.1295   2.8834   1.2437   3.8351   1.3523 -0.9516571 1.837306 
1 1 1    7   31   52 o   3.9993   0.9024   0.1942   0.0841   0.2589   0.1204   0.1325   0.1176   4.5583   1.2727   3.4404   1.2797 1.117887 1.804788 
1 1 1    7   31   53 o   8.4928   0.4176   0.7591   0.0702   0.8361   0.0967   0.6730   0.1023   8.9831   0.5380   8.0025   0.6389 0.9806108 0.8352818 
1 1 1    7   31   54 o   2.9560   0.8074   0.0804   0.0690   0.0463   0.0974   0.1149   0.0979   2.6796   1.1105   3.2325   1.1725 -0.5529215 1.614875 
1 1 1    7   31   55 o   3.0562   0.7463   0.0938   0.0604   0.0264   0.0858   0.1599   0.0850   2.4325   1.0269   3.6800   1.0831 -1.247476 1.492547 
1 1 1    7   31   56 o   4.7431   0.5487   0.2417   0.0520   0.2367   0.0719   0.2471   0.0753   4.6971   0.7654   4.7891   0.7865 -0.9205532E-01 1.097491 
1 1 1    7   31   57 o   2.4170   0.6933   0.0387   0.0524   0.0252   0.0728   0.0531   0.0755   2.2859   0.9545   2.5481   1.0058 -0.2621574 1.386582 
1 1 1    7   31   58 o   1.6959   0.5640  -0.0627   0.0494  -0.0599   0.0718  -0.0652   0.0680   1.7376   0.8149   1.6542   0.7800 0.8344173E-01 1.127992 
1 1 1    7   31   59 o   2.9462   0.6366   0.0859   0.0462   0.1614   0.0678   0.0203   0.0632   3.7597   0.9104   2.1328   0.8900 1.626853 1.273170 
1 1 1    7   31   60 o   2.5938   0.7007   0.0613   0.0507   0.0570   0.0716   0.0656   0.0718   2.5504   0.9857   2.6373   0.9961 -0.8691812E-01 1.401374 
1 1 1    7   31   61 o   2.3725   0.6377   0.0400   0.0431   0.0844   0.0665   0.0079   0.0566   2.8067   0.9712   1.9382   0.8268 0.8684964 1.275461 
1 1 1    7   32    0 o   84.757   0.7901   71.949   1.8934   71.949   1.8934   71.949   1.8934   84.757   1.1174   84.757   1.1174 0.000000 0.000000 
1 1 1    7   32    1 o   29.404   1.1932   8.6956   0.7009   9.1283   0.9874   8.2563   0.9950   30.146   1.6377   28.662   1.7357 1.483870 2.386364 
1 1 1    7   32    2 o   90.597   0.7747   82.244   1.3950   82.255   1.8713   82.231   2.0929   90.614   1.0326   90.580   1.1553 0.3353119E-01 1.549451 
1 1 1    7   32    3 o   34.718   1.1040   12.097   0.7657   11.996   1.0558   12.210   1.1122   34.568   1.5271   34.868   1.5948 -0.3005791 2.208040 
1 1 1    7   32    4 o   43.482   1.0266   18.993   0.8854   19.126   1.1813   18.823   1.3376   43.666   1.3526   43.297   1.5446 0.3683052 2.053153 
1 1 1    7   32    5 o   73.159   0.7782   53.625   1.1385   52.887   1.5988   54.383   1.6216   72.648   1.1004   73.669   1.1006 -1.020081 1.556316 
1 1 1    7   32    6 o  101.860   0.7763  103.971   1.5814  103.405   2.2371  104.537   2.2356  101.581   1.1012  102.138   1.0944 -0.5560760 1.552505 
1 1 1    7   32    7 o   45.174   0.8937   20.457   0.8066   19.187   1.1289   21.782   1.1529   43.739   1.2905   46.609   1.2368 -2.869701 1.787408 
1 1 1    7   32    8 o   45.806   0.8850   21.036   0.8106   20.754   1.1345   21.330   1.1587   45.493   1.2469   46.119   1.2563 -0.6264954 1.769986 
1 1 1    7   32    9 o   51.198   0.8202   26.294   0.8391   26.781   1.1697   25.778   1.2044   51.690   1.1315   50.706   1.1876 0.9833107 1.640319 
1 1 1    7   32   10 o   17.693   1.7722   3.1682   0.6267   3.1808   0.8720   3.1547   0.9013   17.733   2.4587   17.653   2.5528 0.8046150E-01 3.544320 
1 1 1    7   32   11 o   43.553   0.8314   18.997   0.7237   18.316   1.0023   19.739   1.0461   42.740   1.1726   44.367   1.1789 -1.627525 1.662761 
1 1 1    7   32   12 o   8.2364   2.3163   0.2731   0.5928  -0.1576   0.8223   0.7391   0.8553   7.0443   3.0798   9.4285   3.4606 -2.384235 4.632600 
1 1 1    7   32   13 o   46.146   0.7754   21.337   0.7151   21.010   0.9889   21.694   1.0353   45.778   1.0801   46.514   1.1129 -0.7351379 1.550842 
1 1 1    7   32   14 o   15.530   1.8343   2.4880   0.5562   2.3081   0.7852   2.6693   0.7880   14.834   2.7498   16.226   2.4283 -1.392332 3.668510 
1 1 1    7   32   15 o   46.449   0.7217   21.626   0.6704   21.257   0.9396   22.010   0.9568   46.045   1.0203   46.854   1.0210 -0.8087158 1.443472 
1 1 1    7   32   16 o   11.898   2.1724   1.5042   0.5320   1.0710   0.7517   1.9388   0.7529   10.267   3.2620   13.528   2.8699 -3.260930 4.344754 
1 1 1    7   32   17 o   42.299   0.7707   17.971   0.6506   17.615   0.9458   18.291   0.8964   41.895   1.1287   42.702   1.0496 -0.8069344 1.541311 
1 1 1    7   32   18 o   39.600   0.7545   15.734   0.5975   16.031   0.8462   15.440   0.8439   39.973   1.0584   39.227   1.0756 0.7454109 1.509057 
1 1 1    7   32   19 o   16.562   1.5058   2.7856   0.4971   2.5220   0.7015   3.0513   0.7045   15.763   2.2253   17.360   2.0292 -1.597020 3.011529 
1 1 1    7   32   20 o   8.9155   2.0204   0.6136   0.4790  -0.1628   0.6697   1.4267   0.6853   6.2658   2.7590   11.565   2.9523 -5.299419 4.040839 
1 1 1    7   32   21 o   44.270   0.6604   19.657   0.5847   19.662   0.8327   19.652   0.8210   44.275   0.9404   44.266   0.9274 0.9155273E-02 1.320780 
1 1 1    7   32   22 o   18.354   1.2760   3.4349   0.4649   3.1137   0.6779   3.7202   0.6387   17.521   1.9345   19.186   1.6646 -1.665581 2.552039 
1 1 1    7   32   23 o   30.468   0.7973   9.3315   0.4857   9.6927   0.6925   8.9818   0.6813   31.050   1.1151   29.886   1.1398 1.163933 1.594559 
1 1 1    7   32   24 o   35.557   0.6801   12.675   0.4832   13.414   0.6998   12.002   0.6679   36.545   0.9575   34.568   0.9661 1.977264 1.360163 
1 1 1    7   32   25 o   28.247   0.7892   8.0353   0.4455   8.2218   0.6224   7.8393   0.6380   28.588   1.0885   27.906   1.1431 0.6814270 1.578472 
1 1 1    7   32   26 o   8.7240   1.9269   0.7893   0.3754   0.6743   0.5341   0.9016   0.5277   8.2338   2.7552   9.2141   2.6945 -0.9803543 3.853753 
1 1 1    7   32   27 o   8.4568   1.8822   0.7429   0.3548   0.7786   0.5100   0.7095   0.4939   8.6227   2.6783   8.2909   2.6451 0.3318081 3.764344 
1 1 1    7   32   28 o   5.1149   1.6147  -0.1700   0.3371  -0.2147   0.4785  -0.1259   0.4751   5.0154   2.2604   5.2143   2.3065 -0.1989632 3.229456 
1 1 1    7   32   29 o   22.497   0.7727   5.1085   0.3475   5.0591   0.4971   5.1557   0.4860   22.388   1.1102   22.607   1.0749 -0.2193241 1.545311 
1 1 1    7   32   30 o   25.719   0.6681   6.6651   0.3435   6.8613   0.4856   6.4685   0.4860   26.101   0.9303   25.337   0.9592 0.7639427 1.336186 
1 1 1    7   32   31 o   5.6502   1.6265   0.1387   0.2937   0.0038   0.4202   0.2674   0.4106   5.2163   2.2399   6.0840   2.3591 -0.8676195 3.253024 
1 1 1    7   32   32 o   5.6913   1.6307   0.1717   0.2882   0.1355   0.4262   0.2022   0.3911   5.6598   2.3324   5.7228   2.2796 -0.6298542E-01 3.261366 
1 1 1    7   32   33 o   6.8920   1.6291   0.4371   0.2764   0.7365   0.4143   0.1970   0.3710   8.2042   2.3838   5.5799   2.2210 2.624246 3.258161 
1 1 1    7   32   34 o   6.1495   1.6174   0.3265   0.2650   0.3920   0.3986   0.2746   0.3547   6.4914   2.3645   5.8076   2.2077 0.6838126 3.234895 
1 1 1    7   32   35 o   7.2543   1.5736   0.5104   0.2642   0.8837   0.4078   0.2403   0.3469   8.9036   2.2800   5.6050   2.1694 3.298622 3.147179 
1 1 1    7   32   36 o   6.9677   1.4087   0.5068   0.2642  -0.1988   0.4275   0.9431   0.3362   4.6298   2.1055   9.3056   1.8721 -4.675833 2.817476 
1 1 1    7   32   37 o   17.896   0.6845   3.2830   0.2425   3.0364   0.3608   3.4864   0.3276   17.252   1.0456   18.539   0.8836 -1.286501 1.368945 
1 1 1    7   32   38 o   12.500   0.8746   1.6513   0.2127   1.3616   0.3203   1.8799   0.2845   11.442   1.3997   13.559   1.0491 -2.117252 1.749251 
1 1 1    7   32   39 o   7.7017   1.3382   0.6707   0.2024   0.6911   0.2621   0.6405   0.3188   7.9064   1.7059   7.4970   2.0624 0.4093843 2.676471 
1 1 1    7   32   40 o   5.1066   1.2983   0.2427   0.1727   0.3641   0.2543   0.1388   0.2353   5.7721   1.9012   4.4411   1.7685 1.331044 2.596539 
1 1 1    7   32   41 o   10.569   0.8133   1.1794   0.1695   1.2909   0.2297   1.0461   0.2513   11.168   1.0286   9.9695   1.2601 1.198258 1.626622 
1 1 1    7   32   42 f   15.917   0.5131   2.6093   0.1598   2.4495   0.2488   2.7217   0.2086   15.462   0.8045   16.372   0.6370 -0.9100332 1.026171 
1 1 1    7   32   43 o   7.5169   0.9625   0.6215   0.1410   0.6840   0.1986   0.5580   0.2003   8.0011   1.2410   7.0327   1.4715 0.9684000 1.924927 
1 1 1    7   32   44 o   11.814   0.5539   1.4446   0.1302   1.3735   0.1909   1.5064   0.1781   11.520   0.8285   12.108   0.7354 -0.5880184 1.107806 
1 1 1    7   32   45 o   6.2419   1.1324   0.4638   0.1415   0.4749   0.1880   0.4494   0.2150   6.3834   1.4969   6.1005   1.6997 0.2828789 2.264863 
1 1 1    7   32   46 o   12.682   0.5073   1.6511   0.1283   1.4974   0.1739   1.8342   0.1899   12.036   0.7226   13.328   0.7124 -1.291243 1.014690 
1 1 1    7   32   47 o   2.9977   0.9272  -0.0051   0.1077  -0.0617   0.1512   0.0531   0.1533   2.7255   1.2429   3.2700   1.3763 -0.5444770 1.854450 
1 1 1    7   32   48 o   5.9415   0.8301   0.3988   0.0967   0.4802   0.1430   0.3302   0.1312   6.5903   1.0849   5.2927   1.2567 1.297644 1.660202 
1 1 1    7   32   49 o   4.1559   0.9120   0.2014   0.0884   0.3000   0.1295   0.1152   0.1211   4.9513   1.2934   3.3606   1.2861 1.590724 1.824014 
1 1 1    7   32   50 o   4.9552   0.8147   0.2938   0.0803   0.3801   0.1168   0.2164   0.1107   5.7179   1.0613   4.1925   1.2364 1.525331 1.629433 
1 1 1    7   32   51 o   5.0413   0.7397   0.2941   0.0737   0.2120   0.1019   0.3838   0.1065   4.1802   1.1723   5.9023   0.9024 -1.722119 1.479387 
1 1 1    7   32   52 f   8.2834   0.3804   0.7081   0.0628   0.6777   0.0849   0.7449   0.0934   8.0949   0.5242   8.4718   0.5513 -0.3769770 0.7607130 
1 1 1    7   32   53 o   7.2468   0.4388   0.5479   0.0634   0.5107   0.0863   0.5916   0.0936   6.9816   0.6181   7.5121   0.6229 -0.5304518 0.8775359 
1 1 1    7   32   54 o   3.8601   0.7794   0.1773   0.0631   0.1789   0.0922   0.1758   0.0865   3.8681   1.1246   3.8522   1.0794 0.1588392E-01 1.558729 
1 1 1    7   32   55 o   4.4230   0.6446   0.2261   0.0566   0.1300   0.0801   0.3220   0.0799   3.3501   1.0646   5.4960   0.7272 -2.145894 1.289276 
1 1 1    7   32   56 o   5.8714   0.4259   0.3602   0.0499   0.3581   0.0679   0.3626   0.0734   5.8624   0.5793   5.8804   0.6245 -0.1801014E-01 0.8517836 
1 1 1    7   32   57 o   1.8094   0.5983  -0.0590   0.0540  -0.0653   0.0784  -0.0533   0.0745   1.8080   0.8485   1.8108   0.8437 -0.2799869E-02 1.196579 
1 1 1    7   32   58 o   2.0870   0.6151  -0.0020   0.0459   0.0605   0.0682  -0.0538   0.0621   2.5592   0.9694   1.6148   0.7573 0.9443830 1.230147 
1 1 1    7   32   59 o   2.6974   0.6468   0.0772   0.0421   0.0589   0.0601   0.0949   0.0591   2.4806   0.9165   2.9141   0.9130 -0.4334490 1.293635 
1 1 1    7   32   60 o   3.0953   0.6999   0.1084   0.0488   0.1104   0.0655   0.1059   0.0733   3.1173   0.9582   3.0732   1.0204 0.4409266E-01 1.399737 
1 1 1    7   33    0 o   33.995   1.0016   11.643   0.9594   11.643   0.9594   11.643   0.9594   33.995   1.4164   33.995   1.4164 0.000000 0.000000 
1 1 1    7   33    1 o   58.447   0.7661   34.328   0.8913   33.411   1.3164   35.105   1.2113   57.716   1.1404   59.178   1.0234 -1.461746 1.532266 
1 1 1    7   33    2 o   17.392   1.7531   3.0397   0.6070   2.7185   0.8155   3.4384   0.9087   16.371   2.4908   18.413   2.4676 -2.042845 3.506187 
1 1 1    7   33    3 o   40.380   0.8203   16.346   0.6622   15.791   0.9234   16.934   0.9502   39.675   1.1637   41.086   1.1564 -1.411854 1.640572 
1 1 1    7   33    4 o   35.110   0.9085   12.355   0.6374   11.812   0.8806   12.953   0.9238   34.301   1.2836   35.920   1.2859 -1.618855 1.816909 
1 1 1    7   33    5 o   72.253   0.6635   52.249   0.9555   51.535   1.2947   53.104   1.4162   71.717   0.9026   72.789   0.9728 -1.072014 1.327042 
1 1 1    7   33    6 o   73.087   0.6916   53.548   1.0108   53.826   1.4201   53.263   1.4389   73.281   0.9690   72.893   0.9870 0.3874741 1.383157 
1 1 1    7   33    7 o   25.300   1.2842   6.4519   0.6495   6.3713   0.9030   6.5384   0.9348   25.138   1.7962   25.461   1.8358 -0.3228493 2.568363 
1 1 1    7   33    8 o   43.226   0.8347   18.685   0.7203   17.493   0.9845   20.058   1.0566   41.748   1.1790   44.704   1.1818 -2.955860 1.669330 
1 1 1    7   33    9 o   47.904   0.7840   23.026   0.7504   23.068   1.0385   22.980   1.0855   47.953   1.0828   47.855   1.1342 0.9854126E-01 1.568074 
1 1 1    7   33   10 o   39.709   0.9435   15.990   0.7387   16.842   0.9821   14.880   1.1208   40.957   1.1990   38.461   1.4571 2.495846 1.886950 
1 1 1    7   33   11 o   65.323   0.6825   42.779   0.8915   43.089   1.2733   42.481   1.2488   65.553   0.9712   65.092   0.9592 0.4617233 1.365021 
1 1 1    7   33   12 o   21.740   1.3413   4.7762   0.5830   4.7736   0.8337   4.7787   0.8157   21.731   1.9181   21.748   1.8754 -0.1677513E-01 2.682588 
1 1 1    7   33   13 o   10.080   2.2902   1.0178   0.5333   0.7514   0.7631   1.2721   0.7455   9.1687   3.2783   10.992   3.1990 -1.823049 4.580476 
1 1 1    7   33   14 o   52.302   0.6730   27.403   0.7029   26.943   0.9640   27.925   1.0272   51.837   0.9298   52.767   0.9733 -0.9295959 1.346084 
1 1 1    7   33   15 o   8.7475   2.2398   0.6606   0.5056   0.5575   0.6983   0.7741   0.7329   8.3422   3.1156   9.1529   3.2187 -0.8107347 4.479573 
1 1 1    7   33   16 o   51.650   0.6444   26.752   0.6655   26.723   0.9313   26.783   0.9514   51.622   0.9021   51.677   0.9205 -0.5499649E-01 1.288838 
1 1 1    7   33   17 o   32.473   0.8568   10.620   0.5548   10.369   0.8116   10.839   0.7600   32.106   1.2640   32.841   1.1572 -0.7350006 1.713668 
1 1 1    7   33   18 o   19.493   1.2193   3.8553   0.4741   4.1285   0.6654   3.5736   0.6756   20.206   1.6466   18.779   1.7987 1.426962 2.438561 
1 1 1    7   33   19 o   8.6227   2.0640   0.7182   0.4303   0.5141   0.6182   0.9099   0.5993   7.8919   2.9347   9.3535   2.9030 -1.461602 4.127948 
1 1 1    7   33   20 o   17.488   1.2370   3.1154   0.4309   3.3695   0.6017   2.8480   0.6173   18.237   1.6498   16.739   1.8437 1.497583 2.474097 
1 1 1    7   33   21 o   21.754   0.9642   4.7766   0.4194   4.9576   0.5972   4.6006   0.5890   22.163   1.3474   21.345   1.3797 0.8177624 1.928445 
1 1 1    7   33   22 o   46.342   0.5763   21.546   0.5334   21.709   0.7768   21.400   0.7337   46.504   0.8352   46.180   0.7944 0.3235664 1.152671 
1 1 1    7   33   23 o   15.606   1.2049   2.4775   0.3760   2.5161   0.5342   2.4396   0.5294   15.727   1.6985   15.484   1.7096 0.2425594 2.409863 
1 1 1    7   33   24 o   15.788   1.1478   2.5390   0.3619   2.3844   0.5126   2.6927   0.5109   15.300   1.6754   16.277   1.5694 -0.9773998 2.295615 
1 1 1    7   33   25 o   13.307   1.3633   1.8315   0.3601   1.9909   0.4959   1.6537   0.5238   13.951   1.7773   12.664   2.0678 1.286336 2.726691 
1 1 1    7   33   26 f   7.6619   1.6559   0.5024   0.3309   1.0963   0.4703  -0.0801   0.4657   10.058   2.3733   5.2653   2.3097 4.793174 3.311740 
1 1 1    7   33   27 o   36.452   0.5347   13.340   0.3896   13.740   0.5622   12.970   0.5405   36.976   0.7602   35.928   0.7521 1.048088 1.069418 
1 1 1    7   33   28 o   6.1911   1.7200   0.2606   0.3108   0.2841   0.4525   0.2395   0.4277   6.3285   2.4719   6.0537   2.3925 0.2748227 3.440064 
1 1 1    7   33   29 o   11.801   1.3384   1.4812   0.3040   1.2629   0.4418   1.6775   0.4189   10.826   2.1161   12.776   1.6395 -1.949888 2.676888 
1 1 1    7   33   30 o   4.8123   1.5019  -0.0915   0.2823  -0.0025   0.4201  -0.1649   0.3813   5.1612   2.2283   4.4634   2.0143 0.6978045 3.003825 
1 1 1    7   33   31 o   16.797   0.9011   2.9032   0.2983   2.7394   0.4546   3.0271   0.3954   16.344   1.3907   17.250   1.1461 -0.9056511 1.802115 
1 1 1    7   33   32 o   7.0587   1.6411   0.5259   0.2720   0.4056   0.4026   0.6270   0.3689   6.5471   2.3770   7.5703   2.2633 -1.023129 3.282176 
1 1 1    7   33   33 o   6.6549   1.6090   0.4561   0.2577   0.4480   0.3748   0.4635   0.3548   6.6383   2.3048   6.6715   2.2457 -0.3313017E-01 3.218020 
1 1 1    7   33   34 o   9.2906   1.2287   0.9253   0.2232   0.8407   0.3161   1.0095   0.3153   8.7556   1.8612   9.8257   1.6046 -1.070127 2.457367 
1 1 1    7   33   35 o   19.258   0.6013   3.8236   0.2276   3.2862   0.3385   4.2667   0.3074   17.973   0.9417   20.544   0.7481 -2.571060 1.202688 
1 1 1    7   33   36 o   10.637   0.9218   1.1707   0.1957   1.2220   0.2876   1.1264   0.2671   10.847   1.3259   10.427   1.2809 0.4199886 1.843547 
1 1 1    7   33   37 o   14.731   0.6737   2.2422   0.1962   2.0446   0.2919   2.4053   0.2651   14.102   1.0348   15.359   0.8629 -1.257556 1.347380 
1 1 1    7   33   38 o   10.893   0.9310   1.2860   0.1948   1.4272   0.2532   1.0810   0.3050   11.739   1.0784   10.048   1.5178 1.691020 1.861907 
1 1 1    7   33   39 o   6.8421   1.1667   0.5385   0.1601   0.4076   0.2336   0.6544   0.2199   5.9853   1.8034   7.6989   1.4809 -1.713539 2.333479 
1 1 1    7   33   40 o   4.4808   1.2244   0.1510   0.1612   0.0384   0.2197   0.2823   0.2374   3.8123   1.6278   5.1493   1.8296 -1.336989 2.448896 
1 1 1    7   33   41 o   5.0622   1.1615   0.2826   0.1381   0.3747   0.1972   0.1940   0.1935   5.6871   1.6419   4.4374   1.6435 1.249722 2.323092 
1 1 1    7   33   42 o   8.4791   0.8566   0.8016   0.1365   0.6558   0.2069   0.9140   0.1817   7.6247   1.4099   9.3335   0.9732 -1.708814 1.713154 
1 1 1    7   33   43 o   7.3000   0.8458   0.5774   0.1235   0.5850   0.1756   0.5700   0.1736   7.3480   1.1950   7.2519   1.1971 0.9611416E-01 1.691512 
1 1 1    7   33   44 o   3.9977   1.0514   0.1596   0.1133   0.1223   0.1602   0.1970   0.1604   3.7459   1.4690   4.2495   1.5045 -0.5036020 2.102783 
1 1 1    7   33   45 o   8.5534   0.6127   0.7739   0.1039   0.6562   0.1452   0.8974   0.1488   7.8542   0.9247   9.2527   0.8040 -1.398555 1.225341 
1 1 1    7   33   46 o   5.1166   0.9210   0.3130   0.0950   0.3497   0.1332   0.2749   0.1356   5.4586   1.2468   4.7747   1.3560 0.6838284 1.842028 
1 1 1    7   33   47 o   3.7861   0.9704   0.1554   0.0973   0.0896   0.1317   0.2343   0.1443   3.2403   1.3099   4.3320   1.4321 -1.091714 1.940826 
1 1 1    7   33   48 o   2.9330   0.8867   0.0429   0.0927   0.0118   0.1282   0.0770   0.1341   2.7340   1.2052   3.1321   1.3009 -0.3981166 1.773409 
1 1 1    7   33   49 o   5.0181   0.8641   0.3124   0.0859   0.3404   0.1137   0.2752   0.1311   5.3805   1.0947   4.6557   1.3372 0.7248020 1.728154 
1 1 1    7   33   50 o   3.6479   0.8761   0.1575   0.0770   0.1885   0.1099   0.1275   0.1080   3.9230   1.2474   3.3728   1.2305 0.5501771 1.752133 
1 1 1    7   33   51 o   2.2135   0.7183  -0.0446   0.0726  -0.0572   0.1037  -0.0324   0.1016   2.1684   1.0045   2.2586   1.0270 -0.9026361E-01 1.436576 
1 1 1    7   33   52 o   7.9997   0.3507   0.6575   0.0557   0.6426   0.0742   0.6768   0.0844   7.9084   0.4689   8.0909   0.5215 -0.1824737 0.7013263 
1 1 1    7   33   53 o   4.5767   0.6224   0.2300   0.0555   0.1756   0.0746   0.2974   0.0831   3.9006   0.9611   5.2528   0.7910 -1.352134 1.244776 
1 1 1    7   33   54 o   2.2282   0.6748   0.0121   0.0537   0.0005   0.0748   0.0244   0.0772   2.1290   0.9299   2.3275   0.9780 -0.1984458 1.349527 
1 1 1    7   33   55 o   4.4760   0.5525   0.2241   0.0463   0.1170   0.0637   0.3448   0.0676   3.2030   0.9357   5.7491   0.5877 -2.546139 1.104942 
1 1 1    7   33   56 o   2.3093   0.6807   0.0209   0.0537  -0.0135   0.0763   0.0547   0.0755   2.0566   0.9156   2.5620   1.0076 -0.5053353 1.361468 
1 1 1    7   33   57 o   1.5818   0.5379  -0.1064   0.0498  -0.0448   0.0745  -0.1561   0.0670   1.8537   0.8560   1.3099   0.6516 0.5438480 1.075734 
1 1 1    7   33   58 o   2.2064   0.6107   0.0297   0.0421  -0.0140   0.0618   0.0676   0.0576   1.8488   0.8234   2.5641   0.9022 -0.7152814 1.221448 
1 1 1    7   34    0 o   57.791   0.6343   33.464   1.0362   33.464   1.0362   33.464   1.0362   57.791   0.8970   57.791   0.8970 0.000000 0.000000 
1 1 1    7   34    1 f   43.371   0.7535   18.873   0.6522   18.822   0.8932   18.932   0.9546   43.312   1.0311   43.430   1.0990 -0.1170197 1.507017 
1 1 1    7   34    2 o   56.573   0.6860   32.022   0.7685   32.641   1.1772   31.561   1.0146   57.038   1.0319   56.108   0.9041 0.9294739 1.371984 
1 1 1    7   34    3 o   28.646   1.0078   8.2334   0.5735   8.0516   0.7644   8.4675   0.8676   28.295   1.3508   28.998   1.4959 -0.7028790 2.015537 
1 1 1    7   34    4 o   38.719   0.7551   15.034   0.5845   14.631   0.8129   15.466   0.8410   38.182   1.0645   39.256   1.0712 -1.073490 1.510160 
1 1 1    7   34    5 o   11.599   2.1331   1.4325   0.4992   1.3621   0.6876   1.5109   0.7258   11.307   2.9932   11.891   3.0399 -0.5845528 4.266212 
1 1 1    7   34    6 o   51.606   0.6379   26.692   0.6581   28.009   0.9403   25.427   0.9213   52.856   0.8895   50.356   0.9148 2.499332 1.275898 
1 1 1    7   34    7 o   24.888   1.0106   6.2378   0.5028   6.0137   0.7098   6.4634   0.7123   24.437   1.4524   25.340   1.4055 -0.9027538 2.021099 
1 1 1    7   34    8 f   27.251   0.9347   7.4722   0.5091   7.1446   0.7177   7.8040   0.7224   26.646   1.3467   27.855   1.2967 -1.208899 1.869496 
1 1 1    7   34    9 o   44.257   0.6673   19.647   0.5906   19.462   0.8271   19.839   0.8435   44.046   0.9389   44.469   0.9484 -0.4233017 1.334601 
1 1 1    7   34   10 o   8.2731   2.1512   0.5761   0.4689   0.6378   0.6590   0.5128   0.6674   8.4711   3.0446   8.0750   3.0400 0.3961554 4.302467 
1 1 1    7   34   11 o   28.407   0.9770   8.1091   0.5542   7.7179   0.7590   8.5561   0.8113   27.677   1.3711   29.138   1.3921 -1.460730 1.953953 
1 1 1    7   34   12 o   46.722   0.6800   21.910   0.6346   21.811   0.8756   22.020   0.9211   46.615   0.9392   46.829   0.9835 -0.2141914 1.359943 
1 1 1    7   34   13 o   31.547   0.8643   10.009   0.5445   9.8357   0.7472   10.204   0.7950   31.261   1.1952   31.832   1.2488 -0.5710621 1.728529 
1 1 1    7   34   14 o   13.581   1.8083   1.9117   0.4778   1.4835   0.6434   2.4382   0.7135   11.741   2.7797   15.420   2.3136 -3.679394 3.616553 
1 1 1    7   34   15 f   25.470   0.9647   6.5372   0.4911   6.8504   0.7102   6.2501   0.6798   26.054   1.3629   24.886   1.3658 1.168272 1.929469 
1 1 1    7   34   16 o   20.837   1.1021   4.4041   0.4582   4.2563   0.6638   4.5387   0.6333   20.492   1.6196   21.182   1.4950 -0.6897640 2.204149 
1 1 1    7   34   17 o   48.290   0.6102   23.400   0.5891   24.191   0.8444   22.651   0.8223   49.085   0.8601   47.496   0.8657 1.589458 1.220309 
1 1 1    7   34   18 o   23.944   0.9295   5.7905   0.4449   5.8040   0.6394   5.7778   0.6195   23.967   1.3338   23.920   1.2950 0.4721451E-01 1.859029 
1 1 1    7   34   19 o   26.729   0.8105   7.2135   0.4318   6.4763   0.6068   7.9696   0.6145   25.334   1.1976   28.125   1.0925 -2.790583 1.621026 
1 1 1    7   34   20 o   27.637   0.7542   7.6910   0.4159   7.6058   0.5671   7.7902   0.6117   27.478   1.0318   27.796   1.1004 -0.3174419 1.508460 
1 1 1    7   34   21 o   14.637   1.2499   2.1891   0.3645   1.9399   0.5057   2.4585   0.5258   13.758   1.8377   15.516   1.6945 -1.758262 2.499735 
1 1 1    7   34   22 o   8.4079   1.8187   0.7204   0.3567   0.3527   0.5039   1.0896   0.5050   6.8161   2.6196   9.9996   2.5235 -3.183466 3.637353 
1 1 1    7   34   23 o   15.346   1.1346   2.4061   0.3482   2.4094   0.4895   2.4026   0.4954   15.359   1.5935   15.333   1.6154 0.2601147E-01 2.269115 
1 1 1    7   34   24 f   12.454   1.4481   1.6495   0.3472   1.3769   0.4981   1.9073   0.4844   11.290   2.2858   13.618   1.7784 -2.328010 2.896176 
1 1 1    7   34   25 o   33.827   0.5979   11.532   0.4041   11.261   0.5798   11.789   0.5635   33.433   0.8671   34.221   0.8233 -0.7875786 1.195712 
1 1 1    7   34   26 o   7.4698   1.7288   0.5654   0.2996   0.7326   0.4496   0.4319   0.4018   8.2200   2.5069   6.7195   2.3812 1.500473 3.457511 
1 1 1    7   34   27 o   8.1129   1.7321   0.7039   0.3096   0.9134   0.4536   0.5210   0.4237   9.0676   2.4452   7.1581   2.4539 1.909459 3.464174 
1 1 1    7   34   28 f   9.7237   1.5360   1.0346   0.2914   1.1870   0.4268   0.9014   0.3989   10.420   2.1218   9.0276   2.2216 1.392166 3.072055 
1 1 1    7   34   29 o   9.4202   1.5157   0.9810   0.2788   0.9625   0.4125   0.9966   0.3781   9.3049   2.2403   9.5354   2.0420 -0.2304831 3.031308 
1 1 1    7   34   30 o   8.4454   1.4684   0.7901   0.2466   0.7974   0.3491   0.7829   0.3485   8.4853   2.0719   8.4055   2.0814 0.7978535E-01 2.936867 
1 1 1    7   34   31 o   16.038   0.7195   2.6150   0.2305   2.7044   0.3357   2.5352   0.3172   16.293   1.0301   15.782   1.0049 0.5110111 1.439066 
1 1 1    7   34   32 o   10.063   1.0514   1.0583   0.2110   1.0141   0.3060   1.0984   0.2913   9.8428   1.5545   10.283   1.4163 -0.4401112 2.102899 
1 1 1    7   34   33 o   12.252   0.8289   1.5442   0.2030   1.6159   0.2910   1.4762   0.2833   12.532   1.1610   11.972   1.1834 0.5604887 1.657780 
1 1 1    7   34   34 f   8.4493   1.1969   0.7594   0.1979   1.0335   0.3020   0.5532   0.2619   9.8819   1.5280   7.0167   1.8426 2.865167 2.393775 
1 1 1    7   34   35 f   9.3970   1.0066   0.9514   0.1820   0.7760   0.2560   1.1307   0.2588   8.3940   1.5829   10.400   1.2440 -2.005953 2.013245 
1 1 1    7   34   36 o   9.1548   0.9500   0.8911   0.1729   0.7932   0.2459   0.9870   0.2433   8.6228   1.4257   9.6868   1.2559 -1.063950 1.899954 
1 1 1    7   34   37 o   4.2499   1.2477   0.0968   0.1734   0.1270   0.2244   0.0520   0.2733   4.2682   1.7164   4.2315   1.8113 0.3676987E-01 2.495426 
1 1 1    7   34   38 o   6.7749   1.1072   0.5240   0.1470   0.5164   0.2129   0.5309   0.2033   6.7075   1.6058   6.8424   1.5248 -0.1348991 2.214389 
1 1 1    7   34   39 o   4.0152   1.1263   0.1138   0.1386   0.2017   0.1966   0.0271   0.1954   4.4825   1.6574   3.5479   1.5256 0.9346282 2.252621 
1 1 1    7   34   40 o   5.0687   1.0839   0.2757   0.1321   0.4678   0.1916   0.1017   0.1823   6.3389   1.5268   3.7984   1.5390 2.540471 2.167848 
1 1 1    7   34   41 o   4.5138   1.0642   0.2131   0.1246   0.0581   0.1798   0.3560   0.1727   3.5321   1.4888   5.4955   1.5210 -1.963404 2.128388 
1 1 1    7   34   42 o   5.8778   0.9910   0.4076   0.1163   0.3182   0.1669   0.4919   0.1621   5.1727   1.5163   6.5830   1.2764 -1.410268 1.982041 
1 1 1    7   34   43 o   3.9250   1.0500   0.1448   0.1145   0.2300   0.1743   0.0799   0.1520   4.4490   1.5690   3.4010   1.3957 1.047961 2.099906 
1 1 1    7   34   44 f   3.6948   0.9774   0.1389   0.0999   0.0814   0.1411   0.1967   0.1415   3.2918   1.3467   4.0979   1.4169 -0.8060217 1.954820 
1 1 1    7   34   45 o   3.1068   0.9048   0.0692   0.0918   0.1058   0.1283   0.0308   0.1314   3.3253   1.3117   2.8882   1.2465 0.4370778 1.809508 
1 1 1    7   34   46 o   5.1078   0.8751   0.3146   0.0886   0.2562   0.1179   0.3904   0.1343   4.5455   1.2557   5.6702   1.2191 -1.124759 1.750108 
1 1 1    7   34   47 o   5.0013   0.8105   0.3001   0.0801   0.2349   0.1117   0.3691   0.1149   4.3680   1.2276   5.6345   1.0587 -1.266474 1.621074 
1 1 1    7   34   48 o   3.2856   0.8511   0.1143   0.0752   0.0684   0.1055   0.1618   0.1073   2.8962   1.1717   3.6750   1.2348 -0.7788458 1.702274 
1 1 1    7   34   49 o   2.7512   0.7928   0.0562   0.0688   0.0470   0.0969   0.0655   0.0976   2.6810   1.1092   2.8213   1.1331 -0.1402469 1.585619 
1 1 1    7   34   50 o   3.7705   0.8218   0.1708   0.0681   0.1786   0.0938   0.1620   0.0991   3.8609   1.1382   3.6802   1.1857 0.1807683 1.643631 
1 1 1    7   34   51 o   5.3899   0.6026   0.3130   0.0643   0.2903   0.0843   0.3447   0.0996   5.1783   0.8139   5.6015   0.8890 -0.4231505 1.205285 
1 1 1    7   34   52 o   3.4075   0.7325   0.1341   0.0561   0.1731   0.0786   0.0935   0.0802   3.8514   1.0088   2.9636   1.0623 0.8877866 1.464982 
1 1 1    7   34   53 o   3.9694   0.6638   0.1801   0.0522   0.2161   0.0755   0.1473   0.0722   4.3732   0.8938   3.5655   0.9815 0.8076856 1.327527 
1 1 1    7   34   54 o   2.0667   0.6246   0.0097   0.0458   0.0137   0.0654   0.0059   0.0642   2.1058   0.8934   2.0276   0.8730 0.7821751E-01 1.249132 
1 1 1    7   34   55 o   3.1354   0.6240   0.1109   0.0411   0.1302   0.0589   0.0925   0.0574   3.3907   0.8652   2.8801   0.8995 0.5105536 1.248049 
1 1 1    7   34   56 o   2.6813   0.6201   0.0774   0.0386   0.0916   0.0554   0.0640   0.0538   2.8658   0.8811   2.4968   0.8728 0.3690288 1.240219 
1 1 1    7   35    0 o   39.475   0.7268   15.654   0.8102   15.654   0.8102   15.654   0.8102   39.475   1.0278   39.475   1.0278 0.000000 0.000000 
1 1 1    7   35    1 o   41.720   0.6532   17.475   0.5450   17.657   0.7743   17.296   0.7672   41.935   0.9232   41.504   0.9242 0.4305649 1.306326 
1 1 1    7   35    2 o   32.091   0.7777   10.358   0.4991   10.296   0.7071   10.420   0.7047   31.994   1.1050   32.188   1.0946 -0.1931686 1.555420 
1 1 1    7   35    3 o   23.473   1.0926   5.6408   0.5051   5.0967   0.7609   6.0695   0.6754   22.421   1.6968   24.524   1.3770 -2.103857 2.185233 
1 1 1    7   35    4 o   17.310   1.2957   3.0448   0.4484   2.9377   0.6294   3.1551   0.6391   16.998   1.8514   17.622   1.8133 -0.6237698 2.591463 
1 1 1    7   35    5 o   18.357   1.2053   3.4191   0.4422   3.5737   0.6271   3.2661   0.6237   18.775   1.6700   17.939   1.7384 0.8364525 2.410588 
1 1 1    7   35    6 o   38.777   0.6949   15.062   0.5355   14.712   0.7142   15.512   0.8091   38.273   0.9331   39.281   1.0299 -1.007568 1.389713 
1 1 1    7   35    7 o   52.766   0.5728   27.922   0.6044   27.353   0.8427   28.525   0.8672   52.214   0.8070   53.319   0.8132 -1.105183 1.145651 
1 1 1    7   35    8 o   19.549   1.0971   3.8697   0.4290   3.8686   0.6077   3.8708   0.6056   19.546   1.5546   19.553   1.5486 -0.6513596E-02 2.194295 
1 1 1    7   35    9 o   31.215   0.7390   9.8042   0.4611   10.144   0.6518   9.4635   0.6525   31.760   1.0261   30.670   1.0637 1.090420 1.477978 
1 1 1    7   35   10 o   23.512   0.9024   5.5780   0.4242   5.4250   0.5984   5.7326   0.6015   23.185   1.2905   23.838   1.2617 -0.6530228 1.804759 
1 1 1    7   35   11 o   31.324   0.7114   9.8665   0.4456   9.6055   0.6249   10.136   0.6355   30.902   1.0111   31.746   1.0010 -0.8441792 1.422764 
1 1 1    7   35   12 o   6.4295   1.8611   0.1745   0.3818   0.2544   0.5402   0.0947   0.5396   6.6763   2.6721   6.1826   2.5911 0.4937158 3.722112 
1 1 1    7   35   13 o   30.357   0.6894   9.2725   0.4185   9.5314   0.5930   9.0157   0.5906   30.782   0.9633   29.933   0.9865 0.8486195 1.378777 
1 1 1    7   35   14 o   32.644   0.6502   10.720   0.4244   11.024   0.6003   10.416   0.6001   33.110   0.9065   32.179   0.9324 0.9313240 1.300422 
1 1 1    7   35   15 o   14.440   1.2971   2.1360   0.3745   2.1744   0.5256   2.0965   0.5336   14.577   1.8028   14.302   1.8654 0.2750731 2.594197 
1 1 1    7   35   16 f   9.1022   1.9763   0.8701   0.4048   1.1438   0.5777   0.6059   0.5674   10.227   2.7600   7.9779   2.8294 2.248777 3.952650 
1 1 1    7   35   17 o   6.1218   1.8259   0.0811   0.3810   0.0404   0.5128   0.1312   0.5693   5.8537   2.4926   6.3899   2.6688 -0.5361886 3.651783 
1 1 1    7   35   18 o   8.1271   1.9119   0.6504   0.3684   0.4531   0.4971   0.8908   0.5486   7.1650   2.6374   9.0893   2.7688 -1.924321 3.823895 
1 1 1    7   35   19 o   27.548   0.7523   7.6157   0.4118   7.2633   0.5471   8.0763   0.6256   26.828   1.0196   28.267   1.1065 -1.438961 1.504652 
1 1 1    7   35   20 o   13.149   1.3058   1.7750   0.3420   2.0128   0.5018   1.5688   0.4674   13.978   1.7950   12.319   1.8969 1.658851 2.611591 
1 1 1    7   35   21 o   13.492   1.3108   1.8816   0.3501   1.8987   0.5353   1.8688   0.4627   13.514   1.9806   13.471   1.7175 0.4302979E-01 2.621521 
1 1 1    7   35   22 o   7.1066   1.7793   0.3867   0.3344   0.8323   0.5190   0.0704   0.4372   8.7237   2.7002   5.4895   2.3180 3.234168 3.558641 
1 1 1    7   35   23 o   8.6215   1.9059   0.7896   0.3545   0.9507   0.5869   0.6970   0.4448   9.2285   2.8744   8.0145   2.5035 1.214002 3.811750 
1 1 1    7   35   24 o   13.905   1.1938   2.0313   0.3271   1.8095   0.4877   2.2127   0.4410   13.154   1.8539   14.656   1.5046 -1.501725 2.387631 
1 1 1    7   35   25 o   8.1743   1.7569   0.7244   0.3262   0.4456   0.4610   1.0040   0.4617   6.8915   2.5396   9.4570   2.4286 -2.565545 3.513883 
1 1 1    7   35   26 o   13.178   1.1302   1.8044   0.2976   1.8905   0.4221   1.7192   0.4197   13.502   1.5632   12.855   1.6327 0.6473284 2.260372 
1 1 1    7   35   27 o   10.387   1.2268   1.1502   0.2484   1.2259   0.3474   1.0710   0.3554   10.843   1.6018   9.9301   1.8585 0.9130545 2.453515 
1 1 1    7   35   28 o   8.0833   1.4430   0.7296   0.2347   0.8362   0.3318   0.6229   0.3320   8.6921   1.9561   7.4745   2.1220 1.217580 2.886036 
1 1 1    7   35   29 o   10.384   1.0869   1.1298   0.2252   1.2209   0.3194   1.0397   0.3176   10.819   1.4759   9.9494   1.5960 0.8697166 2.173775 
1 1 1    7   35   30 o   8.2786   1.3023   0.7590   0.2102   0.6995   0.2906   0.8243   0.3045   7.9253   1.8628   8.6319   1.8203 -0.7066760 2.604522 
1 1 1    7   35   31 o   14.482   0.7373   2.1678   0.2121   1.9379   0.3054   2.3819   0.2947   13.708   1.1141   15.255   0.9660 -1.546973 1.474538 
1 1 1    7   35   32 o   14.252   0.6866   2.0863   0.1955   2.2193   0.2794   1.9587   0.2737   14.705   0.9499   13.799   0.9917 0.9059849 1.373220 
1 1 1    7   35   33 o   21.691   0.4791   4.7571   0.2064   4.9239   0.3128   4.6283   0.2748   22.010   0.7105   21.371   0.6429 0.6397362 0.9582002 
1 1 1    7   35   34 o   4.4028   1.2605   0.1293   0.1724   0.1643   0.2484   0.0968   0.2394   4.5854   1.8198   4.2202   1.7445 0.3652415 2.520934 
1 1 1    7   35   35 o   5.2422   1.2501   0.2982   0.1609   0.1867   0.2310   0.4034   0.2244   4.5799   1.7706   5.9045   1.7651 -1.324605 2.500162 
1 1 1    7   35   36 o   12.401   0.7098   1.6370   0.1711   1.7569   0.2234   1.4665   0.2663   13.035   0.8568   11.766   1.1317 1.269324 1.419502 
1 1 1    7   35   37 o   4.1459   1.1037   0.1169   0.1394   0.3014   0.1971  -0.0677   0.1972   5.1195   1.6738   3.1724   1.4393 1.947083 2.207493 
1 1 1    7   35   38 o   16.095   0.4448   2.6563   0.1427   2.5288   0.2066   2.7726   0.1974   15.708   0.6577   16.483   0.5989 -0.7741079 0.8895068 
1 1 1    7   35   39 o   14.852   0.4284   2.2567   0.1272   2.2415   0.1792   2.2722   0.1807   14.802   0.6053   14.902   0.6062 -0.1007137 0.8567104 
1 1 1    7   35   40 o   7.7361   0.7327   0.6444   0.1132   0.6131   0.1617   0.6745   0.1584   7.5315   1.0736   7.9407   0.9975 -0.4091735 1.465492 
1 1 1    7   35   41 o   6.4148   0.8645   0.4732   0.1077   0.3835   0.1543   0.5586   0.1505   5.6723   1.3729   7.1574   1.0512 -1.485022 1.729061 
1 1 1    7   35   42 o   11.494   0.4486   1.3717   0.1026   1.3821   0.1529   1.3631   0.1385   11.513   0.6639   11.474   0.6034 0.3827953E-01 0.8971111 
1 1 1    7   35   43 o   8.8567   0.5480   0.8488   0.0953   0.6834   0.1363   1.0065   0.1332   7.9377   0.8587   9.7756   0.6811 -1.837921 1.096032 
1 1 1    7   35   44 o   3.8909   0.9220   0.1860   0.0844   0.1848   0.1155   0.1874   0.1237   3.8823   1.2815   3.8994   1.3261 -0.1713133E-01 1.844098 
1 1 1    7   35   45 o   7.5501   0.4923   0.6015   0.0741   0.5372   0.1012   0.6756   0.1087   7.1078   0.7122   7.9924   0.6800 -0.8845716 0.9846973 
1 1 1    7   35   46 o   3.2904   0.8488   0.1189   0.0728   0.1026   0.1007   0.1367   0.1054   3.1363   1.1806   3.4446   1.2197 -0.3082933 1.697507 
1 1 1    7   35   47 o   3.9983   0.7868   0.1908   0.0658   0.1597   0.0924   0.2227   0.0938   3.6628   1.1405   4.3338   1.0841 -0.6709681 1.573558 
1 1 1    7   35   48 o   4.7218   0.6632   0.2530   0.0613   0.2036   0.0867   0.3023   0.0866   4.1628   1.0422   5.2809   0.8203 -1.118093 1.326308 
1 1 1    7   35   49 o   6.9070   0.3860   0.4935   0.0528   0.4097   0.0727   0.5875   0.0769   6.2706   0.5796   7.5433   0.5100 -1.272713 0.7720722 
1 1 1    7   35   50 o   2.2108   0.6723   0.0060   0.0548   0.0356   0.0760  -0.0259   0.0790   2.4039   0.9868   2.0178   0.9133 0.3860610 1.344594 
1 1 1    7   35   51 o   3.6046   0.6616   0.1484   0.0487   0.1171   0.0674   0.1826   0.0704   3.2007   0.9694   4.0085   0.9005 -0.8077922 1.323115 
1 1 1    7   35   52 o   2.5810   0.6670   0.0356   0.0532  -0.0538   0.0741   0.1307   0.0765   1.8028   0.8407   3.3592   1.0357 -1.556447 1.333938 
1 1 1    7   35   53 o   2.6509   0.6929   0.0676   0.0499   0.0909   0.0675   0.0394   0.0742   2.8854   0.9792   2.4165   0.9808 0.4688873 1.385884 
1 1 1    7   35   54 o   4.0866   0.5320   0.1823   0.0423   0.1942   0.0580   0.1689   0.0618   4.2863   0.6768   3.8870   0.8210 0.3993337 1.063988 
1 1 1    7   35   55 o   2.6660   0.8070   0.0159   0.0813  -0.0770   0.1256   0.0828   0.1066   2.3226   1.0871   3.0094   1.1930 -0.6868348 1.614035 
1 1 1    7   36    0 o   11.575   1.8924   1.5607   0.5384   1.5607   0.5384   1.5607   0.5384   11.575   2.6763   11.575   2.6763 0.000000 0.000000 
1 1 1    7   36    1 o   18.663   1.0588   3.5433   0.3944   3.3671   0.5655   3.7102   0.5504   18.199   1.5536   19.126   1.4389 -0.9267845 2.117592 
1 1 1    7   36    2 o   21.667   0.9046   4.7475   0.3920   4.7956   0.5571   4.7003   0.5516   21.776   1.2792   21.558   1.2793 0.2174168 1.809113 
1 1 1    7   36    3 o   16.055   1.1844   2.6287   0.3799   2.4703   0.5341   2.7908   0.5404   15.558   1.7166   16.552   1.6324 -0.9943495 2.368860 
1 1 1    7   36    4 o   11.801   1.7423   1.5004   0.3980   1.3819   0.5572   1.6238   0.5688   11.294   2.5300   12.307   2.3962 -1.012498 3.484648 
1 1 1    7   36    5 o   37.143   0.5964   13.856   0.4429   14.403   0.6358   13.340   0.6172   37.855   0.8398   36.430   0.8471 1.425087 1.192821 
1 1 1    7   36    6 o   22.730   0.8564   5.2228   0.3893   5.1228   0.5518   5.3220   0.5492   22.510   1.2256   22.949   1.1966 -0.4394302 1.712892 
1 1 1    7   36    7 o   29.654   0.7146   8.8150   0.4216   8.4371   0.5634   9.2958   0.6355   28.944   0.9733   30.365   1.0465 -1.420647 1.429127 
1 1 1    7   36    8 o   11.095   1.6681   1.3293   0.3587   1.4035   0.5024   1.2521   0.5124   11.441   2.2763   10.748   2.4389 0.6928177 3.336107 
1 1 1    7   36    9 o   13.343   1.3355   1.8312   0.3559   1.7203   0.5021   1.9432   0.5046   12.926   1.9420   13.759   1.8337 -0.8332863 2.670922 
1 1 1    7   36   10 o   8.9875   1.8152   0.8736   0.3436   0.7849   0.4863   0.9620   0.4856   8.5720   2.6060   9.4030   2.5275 -0.8310795 3.630354 
1 1 1    7   36   11 o   9.9177   1.6766   1.0743   0.3339   0.7722   0.4727   1.3752   0.4718   8.4953   2.5665   11.340   2.1579 -2.844818 3.353180 
1 1 1    7   36   12 o   12.979   1.2943   1.7324   0.3340   1.4954   0.4638   1.9878   0.4814   12.038   1.9262   13.921   1.7292 -1.883227 2.588515 
1 1 1    7   36   13 o   7.3594   1.7855   0.5363   0.3176   0.5189   0.4488   0.5538   0.4495   7.2803   2.5225   7.4385   2.5275 -0.1581101 3.570908 
1 1 1    7   36   14 o   14.440   1.1192   2.1421   0.3211   1.8660   0.4538   2.4190   0.4545   13.483   1.6830   15.397   1.4758 -1.914502 2.238424 
1 1 1    7   36   15 o   15.897   0.9948   2.5745   0.3151   2.8821   0.4535   2.2875   0.4381   16.827   1.3476   14.967   1.4637 1.859410 1.989561 
1 1 1    7   36   16 o   17.393   0.9961   3.0955   0.3423   3.0398   0.5238   3.1369   0.4522   17.227   1.5202   17.559   1.2876 -0.3321800 1.992226 
1 1 1    7   36   17 o   10.356   1.5333   1.1704   0.3074   1.0825   0.4432   1.2518   0.4266   9.9351   2.2780   10.777   2.0531 -0.8416224 3.066687 
1 1 1    7   36   18 o   8.1784   1.7166   0.7304   0.3016   0.8062   0.4339   0.6597   0.4194   8.5452   2.4258   7.8116   2.4293 0.7336626 3.433105 
1 1 1    7   36   19 o   10.522   1.7083   1.2339   0.3524   1.3006   0.4984   1.1671   0.4985   10.829   2.3663   10.215   2.4645 0.6138382 3.416616 
1 1 1    7   36   20 o   21.248   0.9197   4.6230   0.3897   4.6643   0.5325   4.5754   0.5717   21.370   1.2460   21.125   1.3531 0.2443733 1.839374 
1 1 1    7   36   21 o   12.151   1.5260   1.5789   0.3616   1.3947   0.4845   1.8105   0.5431   11.248   2.2330   13.053   2.0806 -1.804068 3.052059 
1 1 1    7   36   22 o   16.785   1.0749   2.9414   0.3576   3.2113   0.4911   2.6368   0.5218   17.658   1.3905   15.911   1.6396 1.747016 2.149843 
1 1 1    7   36   23 o   6.2233   1.6038   0.3463   0.2718   0.5384   0.3699   0.1207   0.4007   7.0631   2.2927   5.3836   2.2432 1.679498 3.207525 
1 1 1    7   36   24 o   5.5927   1.5061   0.2502   0.2383   0.3677   0.3367   0.1322   0.3374   6.1109   2.1783   5.0744   2.0805 1.036465 3.012189 
1 1 1    7   36   25 o   17.881   0.6869   3.2567   0.2456   3.3507   0.3468   3.1623   0.3477   18.145   0.9557   17.617   0.9868 0.5277519 1.373795 
1 1 1    7   36   26 o   8.3957   1.3163   0.7846   0.2164   0.6232   0.3046   0.9493   0.3076   7.4540   2.0008   9.3374   1.7110 -1.883452 2.632648 
1 1 1    7   36   27 o   23.933   0.5254   5.7862   0.2507   5.9910   0.3723   5.6162   0.3391   24.310   0.7657   23.556   0.7197 0.7540913 1.050822 
1 1 1    7   36   28 o   4.3668   1.3213   0.0379   0.2059  -0.0097   0.2993   0.0807   0.2837   4.2506   1.8582   4.4831   1.8788 -0.2325130 2.642512 
1 1 1    7   36   29 o   13.055   0.7767   1.7651   0.2027   1.8220   0.2918   1.7120   0.2818   13.257   1.1007   12.853   1.0961 0.4045010 1.553337 
1 1 1    7   36   30 o   7.9887   1.2253   0.7201   0.1911   0.8987   0.2788   0.5617   0.2625   8.9967   1.6071   6.9806   1.8500 2.016076 2.450612 
1 1 1    7   36   31 o   22.815   0.4620   5.2878   0.2105   5.2573   0.3055   5.3154   0.2904   22.742   0.6717   22.887   0.6343 -0.1455517 0.9239113 
1 1 1    7   36   32 o   3.8870   1.1916  -0.0086   0.1773  -0.1446   0.2528   0.1231   0.2488   3.4165   1.5773   4.3576   1.7866 -0.9411583 2.383224 
1 1 1    7   36   33 o   3.9769   1.1838   0.0599   0.1624  -0.0185   0.2241   0.1466   0.2358   3.5876   1.5860   4.3661   1.7579 -0.7785158 2.367613 
1 1 1    7   36   34 o   5.6724   1.2287   0.3809   0.1523   0.3885   0.2086   0.3723   0.2228   5.7369   1.6991   5.6080   1.7753 0.1288557 2.457378 
1 1 1    7   36   35 o   8.1822   1.0590   0.7708   0.1654   0.8088   0.2158   0.7165   0.2575   8.6224   1.2512   7.7420   1.7090 0.8803549 2.118100 
1 1 1    7   36   36 o   3.3782   1.0353   0.0007   0.1338   0.0987   0.1873  -0.1015   0.1912   3.7809   1.5500   2.9755   1.3729 0.8054509 2.070637 
1 1 1    7   36   37 o   12.523   0.4840   1.6278   0.1203   1.4230   0.1720   1.8238   0.1683   11.719   0.7339   13.327   0.6313 -1.608636 0.9680740 
1 1 1    7   36   38 o   3.1641   0.9637   0.0074   0.1165   0.1043   0.1572  -0.1104   0.1735   3.5771   1.4375   2.7511   1.2840 0.8259861 1.927486 
1 1 1    7   36   39 o   9.6894   0.5128   0.9851   0.0990   0.8919   0.1401   1.0782   0.1400   9.2084   0.7607   10.170   0.6881 -0.9619732 1.025697 
1 1 1    7   36   40 o   4.0528   0.9590   0.1919   0.0944   0.1254   0.1308   0.2645   0.1365   3.4869   1.3360   4.6188   1.3761 -1.131880 1.918002 
1 1 1    7   36   41 o   4.4631   0.9126   0.2485   0.0913   0.1516   0.1300   0.3430   0.1283   3.6244   1.3462   5.3018   1.2327 -1.677447 1.825269 
1 1 1    7   36   42 o   2.9914   0.8718   0.0685   0.0845   0.0583   0.1187   0.0790   0.1202   2.9206   1.2193   3.0622   1.2465 -0.1416140 1.743663 
1 1 1    7   36   43 o   5.2724   0.7451   0.3220   0.0770   0.2607   0.1079   0.3857   0.1100   4.6457   1.1625   5.8991   0.9325 -1.253416 1.490281 
1 1 1    7   36   44 o   3.3445   0.8730   0.1232   0.0780   0.0982   0.1123   0.1464   0.1083   3.1534   1.2316   3.5355   1.2377 -0.3820601 1.746057 
1 1 1    7   36   45 o   3.3724   0.8040   0.1248   0.0674   0.0674   0.0936   0.1868   0.0972   2.8076   1.1160   3.9372   1.1578 -1.129621 1.608097 
1 1 1    7   36   46 o   2.4055   0.7369   0.0109   0.0658   0.0268   0.0908  -0.0068   0.0956   2.4843   1.0530   2.3267   1.0312 0.1575770 1.473851 
1 1 1    7   36   47 o   2.4076   0.7288   0.0174   0.0623   0.0037   0.0839   0.0341   0.0930   2.2587   0.9856   2.5566   1.0739 -0.2978988 1.457647 
1 1 1    7   36   48 o   2.6153   0.7264   0.0556   0.0563   0.0322   0.0797   0.0788   0.0795   2.4148   1.0031   2.8157   1.0511 -0.4009755 1.452895 
1 1 1    7   36   49 f   2.5925   0.7102   0.0545   0.0538   0.0241   0.0747   0.0870   0.0775   2.2989   0.9640   2.8861   1.0432 -0.5871623 1.420428 
1 1 1    7   36   50 o   3.2122   0.6976   0.1162   0.0508   0.0780   0.0716   0.1551   0.0722   2.7629   1.0023   3.6615   0.9705 -0.8986206 1.395151 
1 1 1    7   36   51 o   2.1342   0.6391   0.0137   0.0473  -0.0006   0.0657   0.0291   0.0683   2.0002   0.8724   2.2681   0.9341 -0.2679644 1.278110 
1 1 1    7   36   52 o   2.2509   0.6270   0.0307   0.0440   0.0685   0.0614  -0.0090   0.0630   2.5992   0.9301   1.9026   0.8410 0.6966083 1.253989 
1 1 1    7   36   53 o   2.6201   0.6418   0.0643   0.0419   0.1077   0.0653   0.0340   0.0545   3.0828   0.9586   2.1574   0.8538 0.9254298 1.283676 
1 1 1    7   37    0 f   18.573   0.9417   3.5310   0.4896   3.5310   0.4896   3.5310   0.4896   18.573   1.3318   18.573   1.3318 0.000000 0.000000 
1 1 1    7   37    1 o   33.809   0.6223   11.499   0.4202   11.826   0.6132   11.208   0.5770   34.258   0.8949   33.360   0.8648 0.8985214 1.244541 
1 1 1    7   37    2 o   11.933   1.4777   1.5342   0.3377   1.8923   0.4728   1.1612   0.4826   13.559   1.7436   10.307   2.3862 3.251962 2.955344 
1 1 1    7   37    3 o   11.173   1.5200   1.3265   0.3319   1.5739   0.4786   1.0972   0.4608   12.322   1.9422   10.025   2.3387 2.296996 3.040015 
1 1 1    7   37    4 o   16.604   1.0392   2.8162   0.3449   2.9181   0.4885   2.7150   0.4871   16.909   1.4446   16.299   1.4943 0.6103439 2.078367 
1 1 1    7   37    5 o   39.650   0.5713   15.821   0.4525   15.765   0.6241   15.884   0.6570   39.582   0.7884   39.719   0.8271 -0.1367111 1.142652 
1 1 1    7   37    6 o   15.611   1.0811   2.4982   0.3360   2.7986   0.4798   2.2089   0.4708   16.551   1.4493   14.670   1.6045 1.881560 2.162144 
1 1 1    7   37    7 o   16.348   1.0127   2.7297   0.3311   2.6760   0.4637   2.7856   0.4728   16.184   1.4327   16.512   1.4317 -0.3282566 2.025396 
1 1 1    7   37    8 f   24.915   0.7407   6.3249   0.3665   6.8927   0.5060   5.6984   0.5315   26.120   0.9686   23.709   1.1208 2.411259 1.481320 
1 1 1    7   37    9 o   8.4577   1.6037   0.7552   0.3102   0.2501   0.4378   1.2643   0.4395   6.1022   2.4177   10.813   2.1075 -4.710884 3.207334 
1 1 1    7   37   10 o   14.476   1.1141   2.1477   0.3213   2.4261   0.4701   1.9034   0.4402   15.364   1.5298   13.587   1.6201 1.777629 2.228218 
1 1 1    7   37   11 o   5.2739   1.6009   0.0153   0.3043  -0.0604   0.4311   0.0903   0.4295   5.0540   2.2196   5.4938   2.3076 -0.4397659 3.201784 
1 1 1    7   37   12 o   10.295   1.5762   1.1717   0.3152   1.0680   0.4597   1.2638   0.4330   9.8023   2.3678   10.788   2.0812 -0.9861956 3.152456 
1 1 1    7   37   13 o   26.500   0.6801   7.0945   0.3598   7.3450   0.5286   6.8782   0.4911   26.929   0.9814   26.072   0.9418 0.8566246 1.360234 
1 1 1    7   37   14 o   15.481   1.0303   2.4635   0.3188   2.5859   0.4603   2.3508   0.4418   15.851   1.4521   15.110   1.4620 0.7406435 2.060584 
1 1 1    7   37   15 o   19.719   0.8828   3.9811   0.3470   3.5957   0.4886   4.3731   0.4928   18.735   1.3041   20.703   1.1902 -1.967434 1.765550 
1 1 1    7   37   16 o   11.678   1.3760   1.4633   0.3125   1.2977   0.4420   1.6288   0.4419   10.882   2.1062   12.473   1.7715 -1.590364 2.752097 
1 1 1    7   37   17 o   14.230   1.0679   2.0981   0.3038   2.0856   0.4336   2.1102   0.4259   14.182   1.5287   14.278   1.4915 -0.9590912E-01 2.135726 
1 1 1    7   37   18 o   22.061   0.6262   4.9265   0.2760   5.2216   0.3964   4.6486   0.3846   22.706   0.8729   21.416   0.8980 1.289930 1.252326 
1 1 1    7   37   19 o   5.0920   1.4766   0.1221   0.2425   0.0279   0.3397   0.2201   0.3464   4.7091   2.0177   5.4749   2.1565 -0.7658916 2.953207 
1 1 1    7   37   20 o   13.800   0.8595   1.9601   0.2367   1.8124   0.3344   2.1084   0.3352   13.264   1.2604   14.336   1.1690 -1.071523 1.719030 
1 1 1    7   37   21 o   5.3799   1.4376   0.2151   0.2226   0.4061   0.3179   0.0313   0.3118   6.2326   2.1256   4.5272   1.9362 1.705492 2.875233 
1 1 1    7   37   22 o   5.9329   1.4345   0.3487   0.2143   0.1748   0.3049   0.5184   0.3011   5.0423   2.0115   6.8236   2.0459 -1.781350 2.869078 
1 1 1    7   37   23 o   16.174   0.6825   2.6748   0.2208   2.6278   0.3130   2.7213   0.3114   16.029   0.9762   16.320   0.9541 -0.2908611 1.365062 
1 1 1    7   37   24 o   13.430   0.8406   1.8947   0.2228   1.6454   0.3265   2.1118   0.3047   12.545   1.3014   14.316   1.0643 -1.770640 1.681168 
1 1 1    7   37   25 o   5.1418   1.4474   0.2054   0.2242   0.2548   0.2973   0.1403   0.3414   5.2861   2.0178   4.9974   2.0756 0.2886953 2.894722 
1 1 1    7   37   26 o   11.922   0.8752   1.4906   0.2084   1.4706   0.2863   1.5132   0.3039   11.850   1.2081   11.994   1.2667 -0.1436472 1.750472 
1 1 1    7   37   27 o   11.461   0.8942   1.3817   0.2044   1.3162   0.2769   1.4601   0.3030   11.176   1.2391   11.746   1.2897 -0.5700836 1.788494 
1 1 1    7   37   28 o   10.800   0.8403   1.2355   0.1784   1.5167   0.2562   0.9709   0.2485   12.055   1.0628   9.5449   1.3018 2.509640 1.680597 
1 1 1    7   37   29 o   12.098   0.7048   1.5216   0.1701   1.6729   0.2475   1.3861   0.2342   12.676   0.9763   11.520   1.0167 1.156790 1.409574 
1 1 1    7   37   30 o   21.149   0.4133   4.5351   0.1744   4.6932   0.2568   4.3996   0.2377   21.483   0.5978   20.815   0.5709 0.6676159 0.8266172 
1 1 1    7   37   31 o   10.663   0.7500   1.1910   0.1591   1.3614   0.2389   1.0551   0.2133   11.346   1.0527   9.9802   1.0686 1.365938 1.500006 
1 1 1    7   37   32 o   4.4443   1.1073   0.1798   0.1360   0.0096   0.1904   0.3573   0.1944   3.4011   1.4845   5.4874   1.6434 -2.086294 2.214643 
1 1 1    7   37   33 o   3.8611   1.1134   0.1092   0.1357   0.0995   0.1961   0.1181   0.1880   3.8359   1.5816   3.8863   1.5675 -0.5040956E-01 2.226806 
1 1 1    7   37   34 o   6.1201   1.1628   0.4495   0.1442   0.3949   0.1890   0.5254   0.2229   5.7100   1.5948   6.5301   1.6927 -0.8201041 2.325637 
1 1 1    7   37   35 o   2.9509   0.9429  -0.0474   0.1196  -0.0960   0.1698   0.0005   0.1685   2.7703   1.2842   3.1315   1.3809 -0.3611429 1.885759 
1 1 1    7   37   36 o   4.3495   1.0172   0.2105   0.1095   0.1024   0.1500   0.3340   0.1603   3.4894   1.4032   5.2097   1.4731 -1.720291 2.034404 
1 1 1    7   37   37 o   9.3736   0.5657   0.9134   0.1048   0.7675   0.1370   1.1189   0.1626   8.4877   0.8073   10.260   0.7925 -1.771853 1.131302 
1 1 1    7   37   38 o   6.3530   0.7853   0.4602   0.0971   0.3986   0.1301   0.5376   0.1459   5.8086   1.1613   6.8974   1.0573 -1.088721 1.570500 
1 1 1    7   37   39 o   2.8512   0.8729   0.0280   0.0933   0.0709   0.1257  -0.0245   0.1391   3.0452   1.2619   2.6572   1.2065 0.3880541 1.745851 
1 1 1    7   37   40 f   6.4593   0.6826   0.4638   0.0849   0.3721   0.1144   0.5763   0.1267   5.6640   1.0496   7.2545   0.8731 -1.590436 1.365227 
1 1 1    7   37   41 o   4.6384   0.8612   0.2622   0.0813   0.2243   0.1115   0.3053   0.1189   4.2661   1.2354   5.0106   1.2001 -0.7445092 1.722336 
1 1 1    7   37   42 o   8.1515   0.4296   0.6951   0.0700   0.6808   0.0988   0.7095   0.0993   8.0645   0.6124   8.2385   0.6025 -0.1739988 0.8591353 
1 1 1    7   37   43 o   4.6421   0.7138   0.2499   0.0644   0.2469   0.0897   0.2530   0.0925   4.6193   0.9996   4.6649   1.0193 -0.4562950E-01 1.427659 
1 1 1    7   37   44 o   6.4044   0.4634   0.4316   0.0593   0.4153   0.0823   0.4493   0.0856   6.2784   0.6551   6.5305   0.6555 -0.2521381 0.9267690 
1 1 1    7   37   45 o   2.2649   0.6991   0.0003   0.0606   0.0270   0.0842  -0.0283   0.0872   2.4200   1.0192   2.1099   0.9571 0.3101506 1.398124 
1 1 1    7   37   46 f   3.9333   0.6930   0.1791   0.0544   0.1659   0.0759   0.1930   0.0781   3.7780   0.9914   4.0887   0.9686 -0.3106363 1.386027 
1 1 1    7   37   47 o   1.9728   0.6332  -0.0313   0.0546  -0.0478   0.0757  -0.0134   0.0788   1.8560   0.8593   2.0896   0.9303 -0.2336174 1.266387 
1 1 1    7   37   48 o   3.2055   0.6813   0.1172   0.0479   0.1399   0.0673   0.0938   0.0682   3.4889   0.9423   2.9221   0.9843 0.5668526 1.362591 
1 1 1    7   37   49 o   2.2793   0.6406   0.0344   0.0443   0.0121   0.0607   0.0599   0.0649   2.0303   0.8607   2.5284   0.9489 -0.4981325 1.281157 
1 1 1    7   37   50 f   4.2944   0.4355   0.1933   0.0374   0.1966   0.0519   0.1898   0.0538   4.3375   0.5987   4.2513   0.6325 0.8623266E-01 0.8709483 
1 1 1    7   37   51 o   2.0954   0.6024   0.0252   0.0399   0.0112   0.0575   0.0382   0.0555   1.9793   0.8385   2.2115   0.8652 -0.2321649 1.204820 
1 1 1    7   38    0 o   11.048   1.3810   1.3465   0.3940   1.3465   0.3940   1.3465   0.3940   11.048   1.9530   11.048   1.9530 0.000000 0.000000 
1 1 1    7   38    1 o   4.8429   1.4946  -0.0586   0.2783   0.0871   0.3921  -0.2064   0.3950   5.2571   2.2063   4.4287   2.0167 0.8283796 2.989174 
1 1 1    7   38    2 o   5.6664   1.5997   0.1804   0.2828  -0.0151   0.4101   0.3576   0.3904   5.0356   2.1882   6.2973   2.3339 -1.261620 3.199309 
1 1 1    7   38    3 o   29.990   0.5524   9.0477   0.3308   8.6501   0.4522   9.5053   0.4852   29.287   0.7720   30.694   0.7904 -1.407267 1.104875 
1 1 1    7   38    4 o   19.413   0.7439   3.8380   0.2878   3.4651   0.4072   4.2101   0.4067   18.453   1.1034   20.373   0.9982 -1.919228 1.487893 
1 1 1    7   38    5 f   23.122   0.7280   5.4782   0.3311   5.1234   0.5070   5.7422   0.4372   22.427   1.1303   23.817   0.9179 -1.390095 1.456089 
1 1 1    7   38    6 o   7.0351   1.5782   0.4948   0.2748   0.1489   0.3945   0.8211   0.3831   5.4761   2.2481   8.5941   2.2155 -3.118025 3.156314 
1 1 1    7   38    7 o   30.658   0.5478   9.4917   0.3355   9.2866   0.4823   9.6841   0.4671   30.329   0.7950   30.987   0.7537 -0.6572628 1.095513 
1 1 1    7   38    8 o   17.851   0.8472   3.2459   0.3018   3.4359   0.4450   3.0839   0.4107   18.328   1.2140   17.374   1.1820 0.9540882 1.694375 
1 1 1    7   38    9 o   11.432   1.3459   1.3910   0.2983   1.1604   0.4066   1.6598   0.4389   10.281   2.0500   12.582   1.7443 -2.300055 2.691732 
1 1 1    7   38   10 o   12.070   1.1684   1.5219   0.2805   1.7367   0.4038   1.3216   0.3899   12.921   1.5626   11.220   1.7374 1.700395 2.336771 
1 1 1    7   38   11 o   16.312   0.8900   2.7233   0.2898   2.9421   0.4240   2.5315   0.3970   16.927   1.2525   15.697   1.2647 1.229616 1.779929 
1 1 1    7   38   12 o   5.8254   1.5584   0.1972   0.2735   0.5559   0.3983  -0.1227   0.3762   7.1672   2.3794   4.4837   2.0132 2.683540 3.116795 
1 1 1    7   38   13 o   15.470   0.8423   2.4514   0.2593   2.5003   0.3881   2.4121   0.3484   15.590   1.2448   15.349   1.1350 0.2413540 1.684584 
1 1 1    7   38   14 f   9.4540   1.2499   0.9729   0.2276   0.9694   0.3255   0.9763   0.3183   9.4281   1.7910   9.4800   1.7440 -0.5192757E-01 2.499840 
1 1 1    7   38   15 o   19.343   0.6132   3.7906   0.2370   4.0353   0.3432   3.5676   0.3276   19.941   0.8604   18.745   0.8739 1.195631 1.226382 
1 1 1    7   38   16 o   10.578   1.0132   1.1674   0.2143   1.2011   0.3030   1.1336   0.3030   10.737   1.4112   10.419   1.4542 0.3187857 2.026375 
1 1 1    7   38   17 o   6.5405   1.4397   0.4707   0.2116   0.3700   0.3015   0.5684   0.2971   5.9713   2.0679   7.1097   2.0035 -1.138339 2.879311 
1 1 1    7   38   18 o   12.420   0.8307   1.5967   0.2060   1.6872   0.2897   1.5041   0.2929   12.791   1.1325   12.049   1.2155 0.7418594 1.661323 
1 1 1    7   38   19 o   10.809   0.9236   1.2216   0.1995   1.2269   0.2886   1.2168   0.2761   10.822   1.3332   10.797   1.2787 0.2498341E-01 1.847289 
1 1 1    7   38   20 o   4.1417   1.2458   0.0031   0.1893  -0.1665   0.2696   0.1678   0.2657   3.5411   1.6326   4.7423   1.8821 -1.201264 2.491575 
1 1 1    7   38   21 o   5.0058   1.3180   0.2208   0.1824   0.3456   0.2600   0.0998   0.2559   5.6479   1.9222   4.3637   1.8037 1.284209 2.635927 
1 1 1    7   38   22 o   11.005   0.8653   1.2910   0.1864   1.0174   0.2671   1.5504   0.2602   9.7869   1.3648   12.223   1.0642 -2.435794 1.730671 
1 1 1    7   38   23 o   13.631   0.6590   1.9195   0.1788   1.7007   0.2515   2.1432   0.2543   12.822   0.9807   14.440   0.8806 -1.618302 1.318098 
1 1 1    7   38   24 o   5.9591   1.2978   0.4106   0.1698   0.4232   0.2403   0.3980   0.2401   6.0421   1.8307   5.8760   1.8401 0.1660414 2.595654 
1 1 1    7   38   25 o   5.0579   1.2979   0.2685   0.1694   0.2507   0.2316   0.2890   0.2484   4.9261   1.8015   5.1896   1.8688 -0.2635064 2.595737 
1 1 1    7   38   26 o   9.7008   0.7990   0.9948   0.1546   1.1024   0.2239   0.8967   0.2137   10.217   1.0956   9.1842   1.1634 1.033102 1.598051 
1 1 1    7   38   27 o   11.861   0.6190   1.4596   0.1466   1.5767   0.2108   1.3499   0.2040   12.331   0.8547   11.390   0.8956 0.9413986 1.237944 
1 1 1    7   38   28 o   4.0173   1.1212   0.1249   0.1362   0.2050   0.1933   0.0459   0.1920   4.4537   1.6439   3.5810   1.5250 0.8726625 2.242335 
1 1 1    7   38   29 o   6.1082   1.1025   0.4353   0.1402   0.2808   0.1917   0.6134   0.2057   4.9236   1.6505   7.2927   1.4622 -2.369135 2.205021 
1 1 1    7   38   30 o   8.4104   0.8190   0.7640   0.1373   0.6812   0.1881   0.8585   0.2008   7.9066   1.1895   8.9143   1.1263 -1.007697 1.638086 
1 1 1    7   38   31 o   8.1124   0.8098   0.7179   0.1311   0.7281   0.1804   0.7064   0.1908   8.1996   1.1002   8.0252   1.1885 0.1744013 1.619554 
1 1 1    7   38   32 o   6.1878   0.9289   0.4444   0.1113   0.4187   0.1541   0.4725   0.1610   5.9899   1.3219   6.3856   1.3054 -0.3957753 1.857862 
1 1 1    7   38   33 o   5.1241   1.0111   0.3061   0.1182   0.1391   0.1604   0.5044   0.1748   3.7604   1.4711   6.4879   1.3875 -2.727519 2.022210 
1 1 1    7   38   34 o   3.3928   0.9708   0.0981   0.1024   0.0774   0.1443   0.1189   0.1452   3.2644   1.3522   3.5213   1.3933 -0.2568626 1.941584 
1 1 1    7   38   35 o   5.4747   0.8806   0.3632   0.0944   0.4058   0.1345   0.3217   0.1326   5.8411   1.1929   5.1083   1.2956 0.7327557 1.761113 
1 1 1    7   38   36 o   9.3777   0.4863   0.9143   0.0898   0.8408   0.1154   1.0270   0.1428   8.9403   0.6453   9.8150   0.7277 -0.8746786 0.9725994 
1 1 1    7   38   37 o   6.8609   0.5879   0.5122   0.0805   0.5306   0.1114   0.4922   0.1163   7.0134   0.7944   6.7083   0.8668 0.3050981 1.175821 
1 1 1    7   38   38 o   4.0730   0.8630   0.2031   0.0764   0.1740   0.1083   0.2319   0.1078   3.7888   1.2408   4.3572   1.1997 -0.5683627 1.725949 
1 1 1    7   38   39 o   2.7507   0.8145   0.0449   0.0755   0.0293   0.1055   0.0613   0.1080   2.6364   1.1269   2.8650   1.1762 -0.2286353 1.628916 
1 1 1    7   38   40 o   4.0553   0.7991   0.1968   0.0697   0.2598   0.0991   0.1349   0.0982   4.6941   1.0775   3.4165   1.1803 1.277640 1.598146 
1 1 1    7   38   41 o   5.0992   0.6787   0.2961   0.0667   0.3081   0.0959   0.2848   0.0927   5.2030   0.9569   4.9954   0.9626 0.2076607 1.357342 
1 1 1    7   38   42 o   4.0540   0.7879   0.1960   0.0662   0.2217   0.0949   0.1717   0.0922   4.3167   1.0969   3.7913   1.1314 0.5254600 1.575816 
1 1 1    7   38   43 o   2.6421   0.7514   0.0537   0.0607   0.0501   0.0827   0.0579   0.0892   2.5841   1.0410   2.7002   1.0838 -0.1160593 1.502712 
1 1 1    7   38   44 o   2.6448   0.7083   0.0374   0.0589  -0.0492   0.0819   0.1302   0.0848   1.9351   0.8951   3.3545   1.0978 -1.419415 1.416514 
1 1 1    7   38   45 o   2.0329   0.6523  -0.0324   0.0579  -0.0044   0.0821  -0.0602   0.0817   2.1869   0.9641   1.8790   0.8787 0.3078879 1.304502 
1 1 1    7   38   46 o   5.8378   0.3822   0.3480   0.0441   0.2849   0.0589   0.4286   0.0666   5.2354   0.5630   6.4402   0.5172 -1.204865 0.7644559 
1 1 1    7   38   47 o   2.3092   0.6234   0.0339   0.0438   0.0836   0.0620  -0.0155   0.0618   2.7799   0.9385   1.8385   0.8209 0.9414462 1.246878 
1 1 1    7   38   48 f   1.9533   0.5901   0.0075   0.0409   0.0142   0.0567   0.0002   0.0591   1.9942   0.8381   1.9124   0.8309 0.8184838E-01 1.180200 
1 1 1    7   39    0 o   8.0656   1.7145   0.8329   0.3403   0.8329   0.3403   0.8329   0.3403   8.0656   2.4247   8.0656   2.4247 0.000000 0.000000 
1 1 1    7   39    1 o   6.8051   1.4906   0.4686   0.2395   0.7790   0.3551   0.2093   0.3245   8.3058   2.1281   5.3044   2.0878 3.001413 2.981224 
1 1 1    7   39    2 o   27.825   0.5019   7.8194   0.2792   7.8315   0.4009   7.8081   0.3890   27.841   0.7200   27.808   0.6994 0.3364372E-01 1.003769 
1 1 1    7   39    3 o   6.0425   1.5574   0.3518   0.2460   0.2921   0.3516   0.4090   0.3444   5.7796   2.1977   6.3054   2.2073 -0.5258093 3.114853 
1 1 1    7   39    4 o   10.121   1.2384   1.1017   0.2455   1.1045   0.3426   1.0988   0.3519   10.222   1.6760   10.020   1.8236 0.2018051 2.476735 
1 1 1    7   39    5 o   14.743   0.8393   2.2386   0.2470   2.0707   0.3483   2.4085   0.3503   14.171   1.2288   15.315   1.1436 -1.143325 1.678622 
1 1 1    7   39    6 o   9.0879   1.4779   0.9121   0.2646   1.1990   0.3999   0.6888   0.3529   10.387   1.9960   7.7886   2.1799 2.598626 2.955726 
1 1 1    7   39    7 o   6.9246   1.5635   0.5320   0.2438   0.5398   0.3535   0.5249   0.3366   6.9717   2.2393   6.8775   2.1827 0.9411812E-01 3.127059 
1 1 1    7   39    8 o   12.970   0.9086   1.7658   0.2324   1.5155   0.3397   1.9859   0.3185   12.049   1.4099   13.892   1.1465 -1.842978 1.817155 
1 1 1    7   39    9 o   9.4534   1.2337   0.9641   0.2265   1.2034   0.3338   0.7597   0.3084   10.674   1.5634   8.2326   1.9088 2.441606 2.467337 
1 1 1    7   39   10 o   16.410   0.6723   2.7533   0.2203   2.7899   0.3045   2.7132   0.3191   16.535   0.9209   16.285   0.9797 0.2501259 1.344579 
1 1 1    7   39   11 o   14.504   0.7187   2.1603   0.2081   2.3305   0.2958   1.9937   0.2927   15.083   0.9806   13.926   1.0509 1.156832 1.437358 
1 1 1    7   39   12 o   5.6866   1.3488   0.3186   0.1936   0.1262   0.2701   0.5219   0.2777   4.5934   1.8688   6.7799   1.9455 -2.186488 2.697662 
1 1 1    7   39   13 o   13.797   0.7049   1.9575   0.1945   1.9664   0.2774   1.9489   0.2728   13.826   1.0033   13.769   0.9905 0.5694866E-01 1.409872 
1 1 1    7   39   14 o   4.2850   1.2694   0.0531   0.1875   0.1738   0.2680  -0.0625   0.2623   4.7747   1.8917   3.7953   1.6932 0.9793971 2.538814 
1 1 1    7   39   15 o   7.8328   1.2448   0.6996   0.1905   0.6159   0.2760   0.7757   0.2633   7.3166   1.8770   8.3489   1.6355 -1.032255 2.489568 
1 1 1    7   39   16 o   6.5952   1.2568   0.4972   0.1807   0.7121   0.2529   0.2733   0.2582   7.9726   1.6425   5.2179   1.9028 2.754635 2.513640 
1 1 1    7   39   17 o   14.379   0.6287   2.1254   0.1807   2.2162   0.2551   2.0342   0.2559   14.696   0.8681   14.062   0.9098 0.6340675 1.257472 
1 1 1    7   39   18 o   13.882   0.6471   1.9870   0.1796   2.0175   0.2525   1.9558   0.2556   13.996   0.9020   13.768   0.9282 0.2276888 1.294247 
1 1 1    7   39   19 o   6.4698   1.2359   0.4856   0.1653   0.4051   0.2335   0.5665   0.2342   5.9218   1.8067   7.0177   1.6868 -1.095834 2.471730 
1 1 1    7   39   20 o   7.2100   1.1108   0.5930   0.1561   0.5105   0.2201   0.6766   0.2214   6.6450   1.6592   7.7749   1.4773 -1.129885 2.221534 
1 1 1    7   39   21 o   6.2090   1.1775   0.4503   0.1503   0.3889   0.2144   0.5097   0.2109   5.7751   1.7252   6.6429   1.6031 -0.8678126 2.355033 
1 1 1    7   39   22 o   10.409   0.7199   1.1322   0.1495   1.2285   0.2209   1.0510   0.2030   10.813   1.0216   10.005   1.0146 0.8080978 1.439828 
1 1 1    7   39   23 o   7.8551   0.9008   0.6692   0.1415   0.6633   0.2025   0.6748   0.1977   7.8105   1.2964   7.8998   1.2512 -0.8921289E-01 1.801678 
1 1 1    7   39   24 o   4.8543   1.1627   0.2660   0.1350   0.3065   0.1940   0.2279   0.1880   5.1280   1.6603   4.5806   1.6283 0.5474062 2.325487 
1 1 1    7   39   25 o   10.942   0.6261   1.2640   0.1354   1.4577   0.1895   1.0621   0.1934   11.851   0.7994   10.033   0.9639 1.817822 1.252281 
1 1 1    7   39   26 o   7.8964   0.8007   0.6750   0.1257   0.5942   0.1768   0.7577   0.1789   7.3823   1.1975   8.4105   1.0633 -1.028168 1.601425 
1 1 1    7   39   27 o   5.0643   1.0315   0.2926   0.1193   0.4534   0.1724   0.1449   0.1653   6.2270   1.4160   3.9017   1.5002 2.325347 2.062949 
1 1 1    7   39   28 o   3.3512   0.9743   0.0375   0.1129  -0.0856   0.1578   0.1665   0.1616   2.6988   1.2461   4.0036   1.4980 -1.304740 1.948508 
1 1 1    7   39   29 o   6.3379   0.8843   0.4633   0.1080   0.4776   0.1567   0.4504   0.1490   6.4236   1.2652   6.2523   1.2359 0.1712742 1.768609 
1 1 1    7   39   30 o   13.960   0.4010   2.0108   0.1116   1.9526   0.1629   2.0622   0.1532   13.750   0.5924   14.169   0.5408 -0.4182596 0.8020763 
1 1 1    7   39   31 o   3.0102   0.9025   0.0464   0.0944   0.0248   0.1303   0.0702   0.1369   2.8588   1.2376   3.1616   1.3138 -0.3028781 1.804919 
1 1 1    7   39   32 o   5.0418   0.9714   0.3122   0.1010   0.2399   0.1320   0.4142   0.1568   4.3589   1.3645   5.7248   1.3829 -1.365907 1.942797 
1 1 1    7   39   33 o   2.8884   0.8832   0.0310   0.0936   0.0011   0.1257   0.0683   0.1402   2.6593   1.1801   3.1174   1.3144 -0.4580436 1.766473 
1 1 1    7   39   34 o   4.9500   0.8701   0.3001   0.0857   0.2894   0.1170   0.3126   0.1259   4.8699   1.2062   5.0301   1.2545 -0.1602426 1.740299 
1 1 1    7   39   35 o   3.0798   0.8456   0.0612   0.0874   0.1775   0.1160  -0.0913   0.1329   3.8162   1.2841   2.3434   1.1007 1.472846 1.691264 
1 1 1    7   39   36 o   2.6396   0.8013   0.0267   0.0760   0.0208   0.1053   0.0331   0.1096   2.5837   1.1157   2.6955   1.1504 -0.1117580 1.602520 
1 1 1    7   39   37 o   4.9711   0.7504   0.2894   0.0723   0.2974   0.1030   0.2815   0.1017   5.0455   1.0549   4.8967   1.0676 0.1487732 1.500831 
1 1 1    7   39   38 o   4.7262   0.7736   0.2644   0.0718   0.2883   0.1028   0.2416   0.1004   4.9566   1.0675   4.4958   1.1199 0.4608622 1.547187 
1 1 1    7   39   39 o   4.0793   0.7862   0.1929   0.0680   0.2745   0.1020   0.1275   0.0913   4.8240   1.0838   3.3347   1.1392 1.489353 1.572391 
1 1 1    7   39   40 o   4.2470   0.7226   0.2112   0.0607   0.2235   0.0839   0.1978   0.0878   4.4014   0.9788   4.0926   1.0632 0.3087502 1.445132 
1 1 1    7   39   41 o   5.5376   0.6105   0.3414   0.0622   0.3488   0.0772   0.3277   0.1048   5.7467   0.6719   5.3285   1.0194 0.4181895 1.220916 
1 1 1    7   39   42 o   2.5582   0.7136   0.0505   0.0544   0.0267   0.0751   0.0767   0.0790   2.3233   0.9698   2.7931   1.0471 -0.4697642 1.427188 
1 1 1    7   39   43 o   2.2030   0.6532   0.0174   0.0495   0.0427   0.0688  -0.0098   0.0711   2.3941   0.9555   2.0119   0.8909 0.3821468 1.306397 
1 1 1    7   39   44 o   3.7849   0.6146   0.1630   0.0459   0.1939   0.0646   0.1314   0.0652   4.1840   0.8000   3.3858   0.9331 0.7982268 1.229120 
1 1 1    7   39   45 o   3.6209   0.6266   0.1491   0.0451   0.1581   0.0634   0.1400   0.0641   3.7410   0.8640   3.5008   0.9077 0.2402592 1.253168 
1 1 1    7   39   46 o   2.1208   0.6031   0.0188   0.0419  -0.0237   0.0595   0.0607   0.0591   1.7478   0.7918   2.4937   0.9099 -0.7459316 1.206192 
1 1 1    7   40    0 o   17.522   0.7198   3.1503   0.3542   3.1503   0.3542   3.1503   0.3542   17.522   1.0179   17.522   1.0179 0.000000 0.000000 
1 1 1    7   40    1 o   11.551   1.0375   1.4202   0.2393   1.5038   0.3509   1.3475   0.3272   11.861   1.4790   11.240   1.4555 0.6218500 2.075039 
1 1 1    7   40    2 o   17.678   0.7322   3.2356   0.2584   3.1189   0.3717   3.3448   0.3596   17.349   1.0712   18.007   0.9985 -0.6586857 1.464453 
1 1 1    7   40    3 o   15.174   0.7612   2.3873   0.2308   2.3913   0.3339   2.3837   0.3193   15.174   1.1004   15.174   1.0522 0.5531311E-04 1.522494 
1 1 1    7   40    4 o   14.079   0.7733   2.0613   0.2174   1.9866   0.3122   2.1317   0.3030   13.814   1.1300   14.345   1.0560 -0.5315523 1.546629 
1 1 1    7   40    5 o   7.5565   1.2933   0.6595   0.1944   0.7520   0.2700   0.5600   0.2802   8.1675   1.7085   6.9455   1.9421 1.222061 2.586644 
1 1 1    7   40    6 o   4.8530   1.3426   0.1954   0.1898   0.2261   0.2624   0.1617   0.2750   4.9789   1.8969   4.7271   1.9005 0.2518325 2.685167 
1 1 1    7   40    7 o   5.5250   1.3701   0.3155   0.1998   0.1185   0.3028   0.4673   0.2658   4.6822   1.9504   6.3678   1.9249 -1.685644 2.740291 
1 1 1    7   40    8 o   4.5491   1.2770   0.1514   0.1756   0.2208   0.2472   0.0807   0.2494   4.8799   1.8465   4.2183   1.7643 0.6615481 2.553909 
1 1 1    7   40    9 o   17.524   0.5305   3.1328   0.1859   3.1885   0.2626   3.0768   0.2633   17.684   0.7424   17.364   0.7581 0.3197384 1.061077 
1 1 1    7   40   10 o   3.9340   1.2059   0.0162   0.1753   0.0309   0.2436   0.0004   0.2526   3.9608   1.7033   3.9073   1.7076 0.5351591E-01 2.411865 
1 1 1    7   40   11 o   4.7437   1.2340   0.1869   0.1653   0.0196   0.2303   0.3648   0.2374   3.8163   1.6488   5.6711   1.8364 -1.854799 2.467938 
1 1 1    7   40   12 o   4.0822   1.1964   0.0833   0.1619   0.1483   0.2254   0.0141   0.2325   4.3626   1.7329   3.8018   1.6498 0.5607255 2.392718 
1 1 1    7   40   13 o   7.0163   1.1546   0.5650   0.1591   0.5595   0.2213   0.5708   0.2288   6.9903   1.6144   7.0424   1.6512 -0.5213213E-01 2.309252 
1 1 1    7   40   14 o   8.9307   0.8910   0.8575   0.1578   0.9708   0.2221   0.7419   0.2242   9.5745   1.1598   8.2869   1.3530 1.287655 1.782071 
1 1 1    7   40   15 f   13.982   0.5851   2.0207   0.1633   1.9248   0.2349   2.1103   0.2270   13.643   0.8610   14.321   0.7926 -0.6782084 1.170300 
1 1 1    7   40   16 o   5.0733   1.2209   0.2879   0.1491   0.2464   0.2104   0.3298   0.2112   4.8015   1.7209   5.3450   1.7324 -0.5434985 2.441869 
1 1 1    7   40   17 o   10.733   0.6740   1.2053   0.1445   1.2689   0.2052   1.1428   0.2036   11.025   0.9307   10.441   0.9750 0.5835142 1.347916 
1 1 1    7   40   18 o   5.0357   1.1887   0.2883   0.1442   0.3669   0.1993   0.2019   0.2090   5.5751   1.6631   4.4964   1.6988 1.078714 2.377397 
1 1 1    7   40   19 o   7.4394   0.9395   0.6158   0.1366   0.6564   0.1933   0.5753   0.1931   7.7712   1.2435   7.1075   1.4086 0.6637273 1.878978 
1 1 1    7   40   20 o   11.502   0.5805   1.3741   0.1329   1.5570   0.1918   1.2050   0.1844   12.258   0.7823   10.746   0.8579 1.512416 1.161069 
1 1 1    7   40   21 o   6.6132   0.9825   0.5032   0.1258   0.5217   0.1788   0.4851   0.1771   6.7478   1.3724   6.4787   1.4063 0.2691064 1.965021 
1 1 1    7   40   22 o   4.1764   1.1130   0.1776   0.1266   0.1769   0.1861   0.1783   0.1726   4.1953   1.5979   4.1575   1.5498 0.3782177E-01 2.226011 
1 1 1    7   40   23 o   8.4761   0.6997   0.7699   0.1176   0.8881   0.1673   0.6546   0.1652   9.1613   0.9132   7.7909   1.0604 1.370431 1.399444 
1 1 1    7   40   24 o   10.953   0.5128   1.2475   0.1123   1.2284   0.1580   1.2669   0.1597   10.868   0.7271   11.039   0.7233 -0.1709795 1.025534 
1 1 1    7   40   25 o   4.3852   1.0511   0.2286   0.1099   0.2424   0.1458   0.2103   0.1673   4.5008   1.4374   4.2696   1.5341 0.2311893 2.102222 
1 1 1    7   40   26 o   3.2244   0.9454   0.0669   0.1010   0.1050   0.1409   0.0267   0.1449   3.4347   1.3682   3.0142   1.3050 0.4205256 1.890758 
1 1 1    7   40   27 o   9.0614   0.5277   0.8714   0.0953   0.9208   0.1318   0.8173   0.1378   9.3584   0.7042   8.7643   0.7862 0.5941334 1.055469 
1 1 1    7   40   28 o   6.9166   0.7434   0.5477   0.0992   0.4968   0.1463   0.5910   0.1349   6.4952   1.1684   7.3379   0.9193 -0.8427029 1.486757 
1 1 1    7   40   29 o   3.1429   0.8956   0.0815   0.0893   0.1378   0.1247   0.0223   0.1280   3.5005   1.3148   2.7852   1.2165 0.7152748 1.791229 
1 1 1    7   40   30 o   2.4439   0.7887  -0.0374   0.0859  -0.0200   0.1200  -0.0557   0.1231   2.5059   1.1305   2.3820   1.1001 0.1238847 1.577373 
1 1 1    7   40   31 o   2.9806   0.8486   0.0586   0.0850   0.1392   0.1132  -0.0455   0.1286   3.4840   1.2609   2.4771   1.1361 1.006859 1.697243 
1 1 1    7   40   32 o   3.1623   0.8493   0.1004   0.0758   0.1378   0.1063   0.0617   0.1082   3.4560   1.2245   2.8686   1.1773 0.5873551 1.698685 
1 1 1    7   40   33 o   3.0366   0.8123   0.0765   0.0735  -0.0035   0.1031   0.1590   0.1047   2.4241   1.0732   3.6491   1.2198 -1.224922 1.624656 
1 1 1    7   40   34 o   3.8554   0.8455   0.1769   0.0731   0.1350   0.1000   0.2250   0.1071   3.4200   1.1903   4.2909   1.2010 -0.8709233 1.690919 
1 1 1    7   40   35 o   2.4743   0.7572   0.0113   0.0694   0.0395   0.1006  -0.0142   0.0960   2.6598   1.1170   2.2889   1.0225 0.3709283 1.514353 
1 1 1    7   40   36 o   4.0949   0.7896   0.2003   0.0667   0.2223   0.0953   0.1792   0.0932   4.3206   1.1002   3.8692   1.1330 0.4514353 1.579284 
1 1 1    7   40   37 f   2.6545   0.7711   0.0347   0.0687  -0.0228   0.0958   0.0956   0.0986   2.2418   1.0109   3.0672   1.1646 -0.8253939 1.542137 
1 1 1    7   40   38 o   2.3383   0.7231   0.0042   0.0641   0.0046   0.0887   0.0038   0.0928   2.3184   1.0125   2.3582   1.0327 -0.3985310E-01 1.446266 
1 1 1    7   40   39 o   3.2815   0.7597   0.1169   0.0584   0.0777   0.0773   0.1691   0.0892   2.7923   1.0380   3.7707   1.1097 -0.9783418 1.519480 
1 1 1    7   40   40 o   1.9333   0.6200  -0.0415   0.0538  -0.0925   0.0760   0.0097   0.0761   1.6593   0.7960   2.2072   0.9507 -0.5479412 1.239936 
1 1 1    7   40   41 f   2.7973   0.6974   0.0821   0.0489   0.0966   0.0689   0.0673   0.0694   2.9567   0.9898   2.6380   0.9827 0.3186710 1.394779 
1 1 1    7   40   42 o   2.0645   0.6171   0.0055   0.0460  -0.0351   0.0665   0.0425   0.0636   1.7894   0.8192   2.3395   0.9231 -0.5501398 1.234156 
1 1 1    7   40   43 o   3.6172   0.5582   0.1456   0.0392   0.1445   0.0545   0.1468   0.0565   3.6068   0.7780   3.6277   0.8006 -0.2085519E-01 1.116340 
1 1 1    7   40   44 o   3.7613   0.5122   0.1538   0.0370   0.1388   0.0501   0.1719   0.0550   3.5543   0.7295   3.9684   0.7191 -0.4141154 1.024353 
1 1 1    7   41    0 o   8.7370   1.2419   0.8911   0.2724   0.8911   0.2724   0.8911   0.2724   8.7370   1.7563   8.7370   1.7563 0.000000 0.000000 
1 1 1    7   41    1 o   13.710   0.6501   1.9579   0.1774   2.0089   0.2418   1.8985   0.2612   13.932   0.8678   13.488   0.9681 0.4436779 1.300118 
1 1 1    7   41    2 o   12.256   0.7125   1.5762   0.1739   1.6133   0.2375   1.5334   0.2554   12.440   0.9548   12.072   1.0579 0.3676920 1.425045 
1 1 1    7   41    3 o   7.9246   1.1590   0.7263   0.1763   0.7321   0.2341   0.7187   0.2679   8.0400   1.5113   7.8092   1.7576 0.2307467 2.317993 
1 1 1    7   41    4 o   5.5558   1.3133   0.3559   0.1778   0.2332   0.2589   0.4652   0.2445   4.8764   1.8769   6.2352   1.8376 -1.358756 2.626680 
1 1 1    7   41    5 o   5.3919   1.2440   0.3148   0.1659   0.5041   0.2390   0.1385   0.2306   6.4977   1.7849   4.2860   1.7332 2.211702 2.487983 
1 1 1    7   41    6 o   3.6705   1.1416  -0.0261   0.1662   0.0888   0.2373  -0.1366   0.2327   4.0899   1.7164   3.2511   1.5057 0.8388085 2.283269 
1 1 1    7   41    7 o   5.2653   1.2410   0.3179   0.1542   0.2696   0.2171   0.3672   0.2190   4.9475   1.7507   5.5832   1.7593 -0.6357479 2.481969 
1 1 1    7   41    8 o   3.8407   1.1761   0.0273   0.1690  -0.0726   0.2576   0.1028   0.2240   3.6157   1.6417   4.0657   1.6845 -0.4500782 2.352125 
1 1 1    7   41    9 o   5.6173   1.2179   0.3743   0.1505   0.4125   0.2099   0.3339   0.2160   5.8915   1.6920   5.3430   1.7521 0.5485373 2.435768 
1 1 1    7   41   10 o   3.7725   1.1211   0.0702   0.1435   0.0865   0.1984   0.0522   0.2078   3.8231   1.5848   3.7219   1.5860 0.1011534 2.242109 
1 1 1    7   41   11 o   10.433   0.6924   1.1512   0.1434   1.1973   0.1942   1.0959   0.2127   10.701   0.9073   10.165   1.0463 0.5361061 1.384890 
1 1 1    7   41   12 o   9.0235   0.8055   0.8830   0.1436   0.9775   0.1971   0.7760   0.2097   9.6020   1.0261   8.4450   1.2419 1.157043 1.610929 
1 1 1    7   41   13 o   5.2105   1.1537   0.3210   0.1338   0.3002   0.1906   0.3412   0.1878   5.0599   1.6460   5.3611   1.6172 -0.3012547 2.307465 
1 1 1    7   41   14 o   7.3869   0.9136   0.6080   0.1317   0.6674   0.1879   0.5506   0.1846   7.8330   1.1993   6.9408   1.3785 0.8921466 1.827183 
1 1 1    7   41   15 o   3.4967   1.0365   0.0461   0.1260   0.1367   0.1783  -0.0444   0.1781   3.9331   1.5477   3.0603   1.3791 0.8728251 2.073013 
1 1 1    7   41   16 o   5.1950   1.0951   0.3208   0.1241   0.3842   0.1761   0.2582   0.1749   5.6771   1.5201   4.7129   1.5767 0.9641604 2.190132 
1 1 1    7   41   17 o   5.2446   1.0734   0.3288   0.1190   0.3198   0.1655   0.3385   0.1712   5.1772   1.5074   5.3121   1.5285 -0.1348763 2.146782 
1 1 1    7   41   18 o   9.2823   0.6359   0.9128   0.1179   0.9640   0.1668   0.8617   0.1667   9.5576   0.8724   9.0069   0.9254 0.5506659 1.271752 
1 1 1    7   41   19 o   4.6884   1.0481   0.2617   0.1120   0.3195   0.1588   0.2043   0.1581   5.1400   1.4699   4.2369   1.4944 0.9030781 2.096178 
1 1 1    7   41   20 o   5.9108   0.9130   0.4105   0.1079   0.5192   0.1519   0.3000   0.1532   6.8589   1.1074   4.9627   1.4519 1.896223 1.826002 
1 1 1    7   41   21 o   3.8143   0.9878   0.1544   0.1014   0.2166   0.1435   0.0925   0.1433   4.2570   1.4282   3.3716   1.3650 0.8854065 1.975548 
1 1 1    7   41   22 o   5.2584   0.9779   0.3389   0.1039   0.3711   0.1546   0.3124   0.1404   5.4736   1.4052   5.0433   1.3605 0.4302225 1.955862 
1 1 1    7   41   23 o   3.5495   0.9570   0.1347   0.0944   0.1405   0.1313   0.1284   0.1359   3.5861   1.3488   3.5129   1.3581 0.7315803E-01 1.914039 
1 1 1    7   41   24 o   4.6327   0.9360   0.2685   0.0921   0.2195   0.1284   0.3205   0.1322   4.1862   1.3500   5.0792   1.2969 -0.8929658 1.872014 
1 1 1    7   41   25 o   2.5508   0.8234  -0.0353   0.0934  -0.0160   0.1242  -0.0605   0.1417   2.5632   1.1535   2.5385   1.1754 0.2461338E-01 1.646862 
1 1 1    7   41   26 o   9.6051   0.4438   0.9707   0.0850   1.0263   0.1181   0.9109   0.1224   9.9139   0.5955   9.2963   0.6583 0.6175814 0.8876699 
1 1 1    7   41   27 o   9.1967   0.4690   0.8879   0.0855   0.9242   0.1309   0.8610   0.1129   9.3314   0.7013   9.0620   0.6230 0.2694197 0.9380807 
1 1 1    7   41   28 o   7.4367   0.5143   0.5896   0.0765   0.5922   0.1073   0.5868   0.1090   7.4586   0.7193   7.4147   0.7352 0.4389143E-01 1.028506 
1 1 1    7   41   29 f   4.0976   0.7970   0.1969   0.0745   0.0865   0.1040   0.3133   0.1067   3.0210   1.1838   5.1743   1.0676 -2.153203 1.594070 
1 1 1    7   41   30 o   6.6821   0.5877   0.4763   0.0778   0.4210   0.1019   0.5536   0.1205   6.2342   0.8172   7.1300   0.8449 -0.8957114 1.175448 
1 1 1    7   41   31 o   7.3177   0.5057   0.5705   0.0737   0.5102   0.1037   0.6320   0.1048   6.9040   0.7510   7.7315   0.6776 -0.8275805 1.011495 
1 1 1    7   41   32 o   3.5537   0.8302   0.1482   0.0695   0.1193   0.0981   0.1773   0.0984   3.2726   1.1750   3.8349   1.1732 -0.5623059 1.660474 
1 1 1    7   41   33 o   2.8758   0.7821   0.0689   0.0672   0.1267   0.0940   0.0085   0.0961   3.3307   1.1543   2.4209   1.0556 0.9097605 1.564214 
1 1 1    7   41   34 o   2.1980   0.6949  -0.0186   0.0632   0.0063   0.0893  -0.0436   0.0894   2.3353   1.0180   2.0607   0.9461 0.2745428 1.389713 
1 1 1    7   41   35 o   2.4009   0.7035   0.0252   0.0574   0.0648   0.0801  -0.0166   0.0822   2.6882   1.0421   2.1135   0.9453 0.5746777 1.406970 
1 1 1    7   41   36 o   2.4691   0.6961   0.0430   0.0528   0.0156   0.0744   0.0707   0.0748   2.2300   0.9497   2.7082   1.0180 -0.4781554 1.392199 
1 1 1    7   41   37 o   2.4378   0.6773   0.0429   0.0496   0.0125   0.0691   0.0753   0.0714   2.1424   0.9137   2.7331   0.9999 -0.5907629 1.354509 
1 1 1    7   41   38 o   2.5820   0.6769   0.0644   0.0465   0.0674   0.0649   0.0612   0.0666   2.6091   0.9539   2.5549   0.9607 0.5421519E-01 1.353819 
1 1 1    7   41   39 o   3.5223   0.6005   0.1408   0.0428   0.0976   0.0603   0.1846   0.0607   2.9505   0.9219   4.0942   0.7696 -1.143745 1.200936 
1 1 1    7   41   40 o   2.1443   0.6285   0.0218   0.0443   0.0123   0.0613   0.0323   0.0641   2.0398   0.8649   2.2488   0.9122 -0.2090130 1.257037 
1 1 1    7   41   41 o   2.5511   0.6358   0.0649   0.0408   0.0468   0.0562   0.0851   0.0594   2.3122   0.8789   2.7901   0.9190 -0.4778526 1.271631 
1 1 1    7   42    0 o   10.586   0.6309   1.1720   0.1863   1.1720   0.1863   1.1720   0.1863   10.586   0.8922   10.586   0.8922 0.000000 0.000000 
1 1 1    7   42    1 o   5.4575   1.1105   0.3563   0.1277   0.3438   0.1814   0.3686   0.1798   5.3610   1.5840   5.5540   1.5567 -0.1929688 2.220903 
1 1 1    7   42    2 o   7.9616   0.7976   0.6854   0.1270   0.6587   0.1781   0.7129   0.1810   7.7967   1.1420   8.1265   1.1139 -0.3297873 1.595300 
1 1 1    7   42    3 o   5.4685   1.0881   0.3571   0.1281   0.4583   0.1800   0.2531   0.1824   6.2473   1.4642   4.6897   1.6098 1.557605 2.176128 
1 1 1    7   42    4 o   12.632   0.5265   1.6534   0.1329   1.7321   0.1887   1.5760   0.1872   12.939   0.7294   12.325   0.7595 0.6143055 1.052997 
1 1 1    7   42    5 o   5.9060   1.1235   0.4234   0.1398   0.3030   0.1988   0.5413   0.1967   5.0347   1.6808   6.7773   1.4912 -1.742571 2.246939 
1 1 1    7   42    6 o   7.9055   0.8703   0.6862   0.1374   0.6485   0.1883   0.7291   0.2009   7.6765   1.2265   8.1345   1.2350 -0.4579706 1.740593 
1 1 1    7   42    7 o   8.8048   0.7635   0.8339   0.1342   0.7827   0.1838   0.8924   0.1965   8.5165   1.0791   9.0931   1.0803 -0.5765419 1.526919 
1 1 1    7   42    8 o   8.2180   0.8760   0.7407   0.1423   0.7034   0.1861   0.7932   0.2209   8.0198   1.1604   8.4162   1.3126 -0.3963518 1.751956 
1 1 1    7   42    9 o   6.1905   1.0894   0.4614   0.1332   0.4732   0.2057   0.4529   0.1749   6.1940   1.6360   6.1870   1.4390 0.7029057E-02 2.178811 
1 1 1    7   42   10 o   3.4005   1.0279   0.0479   0.1242   0.0447   0.1757   0.0511   0.1755   3.3857   1.4508   3.4153   1.4564 -0.2951598E-01 2.055743 
1 1 1    7   42   11 o   7.1113   0.8859   0.5727   0.1234   0.5621   0.1753   0.5832   0.1737   6.9771   1.3049   7.2456   1.1986 -0.2685518 1.771864 
1 1 1    7   42   12 o   5.2111   1.0519   0.3270   0.1196   0.2196   0.1652   0.4453   0.1735   4.3438   1.5282   6.0784   1.4459 -1.734545 2.103828 
1 1 1    7   42   13 o   10.307   0.5447   1.1145   0.1122   1.0696   0.1555   1.1633   0.1621   10.090   0.7703   10.523   0.7703 -0.4328279 1.089355 
1 1 1    7   42   14 f   6.4309   0.9303   0.4858   0.1154   0.5479   0.1706   0.4334   0.1567   6.8324   1.2956   6.0294   1.3353 0.8029709 1.860525 
1 1 1    7   42   15 o   10.045   0.5434   1.0681   0.1088   1.1009   0.1496   1.0312   0.1585   10.234   0.7310   9.8551   0.8041 0.3792238 1.086700 
1 1 1    7   42   16 f   4.7998   1.0055   0.2886   0.1036   0.3089   0.1421   0.2656   0.1514   4.9984   1.3782   4.6011   1.4644 0.3973398 2.010956 
1 1 1    7   42   17 o   6.8604   0.7847   0.5269   0.1042   0.4395   0.1373   0.6457   0.1601   6.1308   1.1620   7.5900   1.0549 -1.459256 1.569446 
1 1 1    7   42   18 o   3.8062   0.9772   0.1672   0.1000   0.2315   0.1374   0.0947   0.1459   4.2874   1.3973   3.3251   1.3666 0.9623351 1.954469 
1 1 1    7   42   19 o   8.2515   0.5664   0.7350   0.0934   0.6948   0.1307   0.7769   0.1334   8.0094   0.8162   8.4935   0.7855 -0.4840670 1.132764 
1 1 1    7   42   20 o   2.7648   0.8559   0.0193   0.0901   0.0231   0.1260   0.0153   0.1288   2.7735   1.2092   2.7560   1.2117 0.1745820E-01 1.711818 
1 1 1    7   42   21 o   7.1818   0.5969   0.5613   0.0857   0.5441   0.1198   0.5795   0.1227   7.0661   0.8476   7.2975   0.8407 -0.2313271 1.193853 
1 1 1    7   42   22 o   3.8640   0.9016   0.1792   0.0863   0.0953   0.1251   0.2553   0.1192   3.1981   1.2834   4.5300   1.2665 -1.331900 1.803119 
1 1 1    7   42   23 o   4.6730   0.8258   0.2656   0.0787   0.3367   0.1114   0.1950   0.1111   5.3638   1.0765   3.9823   1.2525 1.381524 1.651596 
1 1 1    7   42   24 o   3.5007   0.8414   0.1318   0.0770   0.0431   0.1083   0.2224   0.1095   2.7473   1.1567   4.2541   1.2222 -1.506829 1.682733 
1 1 1    7   42   25 o   8.0689   0.4828   0.6901   0.0773   0.6989   0.1036   0.6789   0.1162   8.1575   0.6347   7.9803   0.7278 0.1771965 0.9656659 
1 1 1    7   42   26 o   3.1935   0.8877   0.0957   0.0821   0.1310   0.1291   0.0718   0.1063   3.4608   1.3270   2.9263   1.1794 0.5344496 1.775395 
1 1 1    7   42   27 o   2.7623   0.8093   0.0463   0.0741   0.0843   0.1066   0.0109   0.1030   3.0201   1.1943   2.5046   1.0926 0.5155067 1.618690 
1 1 1    7   42   28 o   6.2472   0.5583   0.4218   0.0686   0.5151   0.0987   0.3344   0.0954   6.9624   0.7088   5.5320   0.8627 1.430423 1.116528 
1 1 1    7   42   29 o   4.0489   0.8438   0.2010   0.0730   0.2146   0.0958   0.1823   0.1128   4.2360   1.1154   3.8618   1.2664 0.3741477 1.687544 
1 1 1    7   42   30 o   2.4310   0.7423   0.0119   0.0664   0.0359   0.0958  -0.0104   0.0922   2.5937   1.0897   2.2682   1.0081 0.3254688 1.484510 
1 1 1    7   42   31 o   4.0041   0.7291   0.1880   0.0588   0.1817   0.0833   0.1943   0.0830   3.9314   1.0423   4.0768   1.0199 -0.1454446 1.458291 
1 1 1    7   42   32 o   2.3804   0.6891   0.0207   0.0555  -0.0334   0.0777   0.0773   0.0794   1.9601   0.8931   2.8007   1.0497 -0.8406247 1.378175 
1 1 1    7   42   33 o   2.5120   0.7032   0.0501   0.0526   0.0575   0.0743   0.0427   0.0744   2.5773   1.0024   2.4467   0.9865 0.1305494 1.406430 
1 1 1    7   42   34 o   4.3528   0.5622   0.2078   0.0475   0.2474   0.0681   0.1702   0.0663   4.8265   0.7053   3.8791   0.8756 0.9473691 1.124301 
1 1 1    7   42   35 o   2.5682   0.6247   0.0461   0.0466   0.1297   0.0666  -0.0337   0.0651   3.3601   0.9495   1.7762   0.8121 1.583913 1.249449 
1 1 1    7   42   36 o   2.2869   0.6440   0.0372   0.0446   0.0502   0.0626   0.0237   0.0635   2.4071   0.9240   2.1666   0.8973 0.2405086 1.287994 
1 1 1    7   42   37 o   1.8493   0.5779  -0.0119   0.0427   0.0068   0.0600  -0.0312   0.0607   1.9772   0.8475   1.7214   0.7858 0.2557740 1.155752 
1 1 1    7   42   38 o   1.9601   0.5817  -0.0016   0.0418   0.0468   0.0588  -0.0511   0.0594   2.3359   0.8955   1.5843   0.7426 0.7516701 1.163356 
1 1 1    7   43    0 o   3.0623   1.1875   0.1583   0.1454   0.1583   0.1454   0.1583   0.1454   3.0623   1.6794   3.0623   1.6794 0.000000 0.000000 
1 1 1    7   43    1 o   2.8117   0.8890  -0.0183   0.1034  -0.0569   0.1464   0.0202   0.1461   2.6459   1.2129   2.9775   1.3000 -0.3315399 1.777940 
1 1 1    7   43    2 o   2.9662   0.9082   0.0123   0.1024  -0.0612   0.1447   0.0858   0.1448   2.6127   1.2012   3.3197   1.3624 -0.7070785 1.816322 
1 1 1    7   43    3 o   14.225   0.3727   2.0647   0.1053   1.9574   0.1396   2.2064   0.1604   13.815   0.5053   14.635   0.5480 -0.8200684 0.7454177 
1 1 1    7   43    4 o   4.9562   0.9874   0.3057   0.1023   0.3251   0.1415   0.2846   0.1480   5.1440   1.3563   4.7683   1.4353 0.3757071 1.974749 
1 1 1    7   43    5 f   3.1081   0.9078   0.0219   0.1011  -0.1099   0.1399   0.1658   0.1463   2.3840   1.1226   3.8322   1.4270 -1.448133 1.815642 
1 1 1    7   43    6 o   8.0875   0.6216   0.7151   0.0984   0.8712   0.1389   0.5580   0.1393   9.0566   0.7666   7.1184   0.9786 1.938204 1.243150 
1 1 1    7   43    7 o   5.7035   0.8926   0.3916   0.0991   0.3903   0.1400   0.3929   0.1403   5.6933   1.2630   5.7137   1.2616 -0.2040577E-01 1.785145 
1 1 1    7   43    8 o   8.9299   0.5422   0.8504   0.0963   0.9595   0.1378   0.7460   0.1347   9.5210   0.7236   8.3388   0.8077 1.182228 1.084423 
1 1 1    7   43    9 o   7.0859   0.7007   0.5650   0.0978   0.6283   0.1337   0.4921   0.1435   7.5941   0.8800   6.5777   1.0906 1.016425 1.401339 
1 1 1    7   43   10 o   3.0319   0.9405   0.0304   0.1094   0.0183   0.1639   0.0400   0.1468   3.0393   1.3482   3.0245   1.3118 0.1479983E-01 1.881075 
1 1 1    7   43   11 o   5.2114   0.9388   0.3398   0.1002   0.2490   0.1372   0.4435   0.1467   4.4008   1.3933   6.0221   1.2588 -1.621300 1.877696 
1 1 1    7   43   12 o   7.3072   0.6813   0.5977   0.0991   0.6268   0.1363   0.5650   0.1442   7.5424   0.9036   7.0720   1.0199 0.4703608 1.362559 
1 1 1    7   43   13 o   10.266   0.5134   1.1221   0.1053   1.0992   0.1455   1.1473   0.1526   10.164   0.7160   10.367   0.7360 -0.2025776 1.026793 
1 1 1    7   43   14 o   2.3664   0.7847  -0.0866   0.0942  -0.0728   0.1342  -0.1000   0.1323   2.4237   1.1306   2.3090   1.0886 0.1146550 1.569459 
1 1 1    7   43   15 o   3.2760   0.9201   0.1014   0.0913   0.0610   0.1286   0.1425   0.1298   3.0028   1.2620   3.5493   1.3393 -0.5464633 1.840187 
1 1 1    7   43   16 o   3.3593   0.9256   0.1148   0.0903   0.0833   0.1252   0.1491   0.1304   3.1186   1.2710   3.6001   1.3460 -0.4815319 1.851211 
1 1 1    7   43   17 o   3.0774   0.8883   0.0791   0.0865   0.0706   0.1212   0.0879   0.1236   3.0148   1.2432   3.1400   1.2692 -0.1251891 1.776625 
1 1 1    7   43   18 o   4.5626   0.8724   0.2565   0.0815   0.2605   0.1161   0.2527   0.1144   4.5960   1.2363   4.5292   1.2311 0.6679535E-01 1.744753 
1 1 1    7   43   19 o   7.1751   0.5424   0.5528   0.0777   0.5116   0.1091   0.5949   0.1106   6.8883   0.7923   7.4620   0.7410 -0.5736146 1.084808 
1 1 1    7   43   20 o   3.6944   0.8553   0.1622   0.0758   0.1059   0.1095   0.2142   0.1051   3.1994   1.2235   4.1893   1.1954 -0.9898884 1.710542 
1 1 1    7   43   21 o   2.9003   0.8301   0.0686   0.0749   0.0694   0.1040   0.0677   0.1079   2.8934   1.1663   2.9073   1.1816 -0.1393676E-01 1.660273 
1 1 1    7   43   22 o   2.7657   0.8273   0.0325   0.0823  -0.0370   0.1238   0.0875   0.1102   2.4677   1.1252   3.0637   1.2131 -0.5960345 1.654612 
1 1 1    7   43   23 o   4.7491   0.7539   0.2658   0.0733   0.3698   0.1043   0.1646   0.1029   5.7954   0.9002   3.7027   1.2096 2.092665 1.507798 
1 1 1    7   43   24 o   4.0510   0.8413   0.1991   0.0728   0.1778   0.1015   0.2216   0.1045   3.8337   1.1958   4.2683   1.1838 -0.4345946 1.682660 
1 1 1    7   43   25 o   4.5357   0.8758   0.2541   0.0817   0.2583   0.1127   0.2495   0.1185   4.5937   1.2099   4.4777   1.2666 0.1159902 1.751615 
1 1 1    7   43   26 o   4.4738   0.7315   0.2337   0.0642   0.2526   0.0924   0.2160   0.0894   4.6616   1.0194   4.2860   1.0494 0.3756104 1.463003 
1 1 1    7   43   27 o   3.7198   0.7563   0.1631   0.0596   0.1407   0.0840   0.1859   0.0847   3.4664   1.0889   3.9732   1.0499 -0.5067863 1.512650 
1 1 1    7   43   28 o   2.5693   0.7240   0.0431   0.0598   0.0911   0.0798  -0.0184   0.0903   2.9375   1.0591   2.2012   0.9874 0.7363410 1.447947 
1 1 1    7   43   29 o   4.1506   0.6741   0.1978   0.0549   0.2127   0.0788   0.1838   0.0765   4.3123   0.9393   3.9889   0.9672 0.3233452 1.348271 
1 1 1    7   43   30 o   2.8953   0.7189   0.0877   0.0524   0.0619   0.0729   0.1153   0.0754   2.6072   0.9978   3.1833   1.0353 -0.5760155 1.437854 
1 1 1    7   43   31 o   2.8515   0.7044   0.0858   0.0501   0.1077   0.0707   0.0637   0.0711   3.0893   1.0022   2.6137   0.9901 0.4756460 1.408855 
1 1 1    7   43   32 o   2.0307   0.6242  -0.0059   0.0486  -0.0391   0.0682   0.0282   0.0691   1.7921   0.8243   2.2693   0.9376 -0.4772100 1.248415 
1 1 1    7   43   33 o   2.2638   0.6494   0.0322   0.0461   0.0448   0.0649   0.0195   0.0655   2.3743   0.9340   2.1533   0.9025 0.2210004 1.298754 
1 1 1    7   43   34 o   5.0258   0.3975   0.2669   0.0389   0.3301   0.0547   0.2021   0.0554   5.6634   0.4832   4.3883   0.6314 1.275035 0.7950717 
1 1 1    7   43   35 o   2.2033   0.6160   0.0271   0.0428  -0.0125   0.0606   0.0661   0.0603   1.8417   0.8182   2.5648   0.9210 -0.7230445 1.231938 
1 1 1    7   44    0 o   1.5963   0.7848  -0.0704   0.1191  -0.0704   0.1191  -0.0704   0.1191   1.5963   1.1099   1.5963   1.1099 0.000000 0.000000 
1 1 1    7   44    1 o   3.2219   0.9022   0.1012   0.0862   0.1042   0.1209   0.0980   0.1228   3.2386   1.2746   3.2051   1.2771 0.3353786E-01 1.804322 
1 1 1    7   44    2 o   7.3365   0.5804   0.5825   0.0836   0.4528   0.1150   0.7282   0.1219   6.4157   0.8959   8.2573   0.7380 -1.841648 1.160750 
1 1 1    7   44    3 o   7.5922   0.5452   0.6207   0.0824   0.5527   0.1164   0.6888   0.1165   7.1443   0.8148   8.0401   0.7247 -0.8957744 1.090443 
1 1 1    7   44    4 o   6.1665   0.7172   0.4413   0.0831   0.5835   0.1179   0.3012   0.1171   7.3493   0.8021   4.9837   1.1892 2.365545 1.434452 
1 1 1    7   44    5 o   3.4338   0.9002   0.1310   0.0829   0.1055   0.1168   0.1569   0.1177   3.2290   1.2569   3.6386   1.2889 -0.4096813 1.800300 
1 1 1    7   44    6 o   2.9171   0.8654   0.0557   0.0853   0.0470   0.1241   0.0636   0.1174   2.8893   1.2281   2.9449   1.2197 -0.5558515E-01 1.730807 
1 1 1    7   44    7 o   3.5661   0.9022   0.1485   0.0818   0.1380   0.1160   0.1589   0.1152   3.4800   1.2749   3.6522   1.2770 -0.1721613 1.804441 
1 1 1    7   44    8 o   2.4339   0.7772  -0.0254   0.0811  -0.0082   0.1164  -0.0417   0.1130   2.5290   1.1281   2.3387   1.0693 0.1903269 1.554357 
1 1 1    7   44    9 o   3.0871   0.8474   0.0746   0.0807  -0.0085   0.1126   0.1623   0.1157   2.4915   1.1105   3.6827   1.2804 -1.191191 1.694864 
1 1 1    7   44   10 o   3.8324   0.8834   0.1787   0.0779   0.1944   0.1103   0.1629   0.1102   3.9789   1.2473   3.6859   1.2514 0.2929122 1.766860 
1 1 1    7   44   11 o   3.2416   0.8514   0.1035   0.0785   0.0292   0.1125   0.1739   0.1096   2.6960   1.1584   3.7872   1.2482 -1.091211 1.702899 
1 1 1    7   44   12 o   2.7093   0.8107   0.0380   0.0760   0.0255   0.1074   0.0505   0.1075   2.6295   1.1308   2.7892   1.1621 -0.1596735 1.621427 
1 1 1    7   44   13 o   3.9440   0.8696   0.1910   0.0769   0.1611   0.1127   0.2170   0.1052   3.6703   1.2651   4.2178   1.1936 -0.5474925 1.739292 
1 1 1    7   44   14 o   2.9350   0.8424   0.0697   0.0771   0.0624   0.1041   0.0786   0.1147   2.8436   1.1589   3.0264   1.2229 -0.1828012 1.684804 
1 1 1    7   44   15 o   2.9879   0.8233   0.0773   0.0741   0.1295   0.1031   0.0216   0.1064   3.3770   1.2054   2.5988   1.1218 0.7782099 1.646693 
1 1 1    7   44   16 o   4.2082   0.8300   0.2136   0.0770   0.1264   0.1082   0.3029   0.1095   3.3640   1.2312   5.0524   1.1134 -1.688404 1.659981 
1 1 1    7   44   17 o   2.5657   0.7906   0.0117   0.0767   0.0328   0.1087  -0.0092   0.1084   2.6850   1.1455   2.4464   1.0900 0.2386057 1.581209 
1 1 1    7   44   18 o   4.3466   0.8548   0.2330   0.0792   0.1735   0.1137   0.2889   0.1103   3.7818   1.2713   4.9114   1.1431 -1.129655 1.709642 
1 1 1    7   44   19 o   3.2695   0.8757   0.1137   0.0787   0.1102   0.1134   0.1170   0.1094   3.2491   1.2445   3.2900   1.2323 -0.4086494E-01 1.751352 
1 1 1    7   44   20 o   2.9089   0.8573   0.0565   0.0833   0.0344   0.1165   0.0795   0.1191   2.7597   1.1821   3.0582   1.2420 -0.2984667 1.714619 
1 1 1    7   44   21 o   2.2244   0.7204  -0.0459   0.0734  -0.0815   0.1072  -0.0144   0.1008   2.1074   0.9896   2.3414   1.0471 -0.2339456 1.440709 
1 1 1    7   44   22 o   2.5859   0.7732   0.0325   0.0689   0.0293   0.1002   0.0354   0.0949   2.5899   1.1025   2.5818   1.0845 0.8084297E-02 1.546460 
1 1 1    7   44   23 o   3.3324   0.7868   0.1262   0.0623   0.0991   0.0865   0.1554   0.0897   3.0443   1.1021   3.6205   1.1233 -0.5762365 1.573635 
1 1 1    7   44   24 o   4.1387   0.7375   0.2030   0.0650   0.1120   0.0919   0.2940   0.0920   3.1860   1.1380   5.0914   0.9383 -1.905447 1.474988 
1 1 1    7   44   25 o   2.4320   0.7273   0.0257   0.0610   0.0274   0.0843   0.0237   0.0883   2.4248   1.0207   2.4391   1.0365 -0.1428699E-01 1.454655 
1 1 1    7   44   26 o   2.2336   0.6896   0.0025   0.0582   0.0095   0.0823  -0.0046   0.0823   2.2790   0.9853   2.1883   0.9650 0.9076595E-01 1.379147 
1 1 1    7   44   27 o   2.5577   0.7159   0.0516   0.0548   0.0684   0.0774   0.0348   0.0775   2.7024   1.0300   2.4130   0.9947 0.2893524 1.431855 
1 1 1    7   44   28 o   3.0970   0.7150   0.1072   0.0519   0.1333   0.0728   0.0803   0.0740   3.3946   1.0034   2.7993   1.0187 0.5953691 1.429901 
1 1 1    7   44   29 o   2.3359   0.6554   0.0235   0.0499   0.0843   0.0717  -0.0337   0.0695   2.8293   1.0055   1.8424   0.8409 0.9868855 1.310813 
1 1 1    7   44   30 o   2.2393   0.6529   0.0274   0.0474   0.0334   0.0662   0.0211   0.0681   2.2807   0.9260   2.1978   0.9206 0.8287406E-01 1.305748 
1 1 1    7   44   31 o   1.8171   0.5695  -0.0230   0.0430   0.0195   0.0611  -0.0647   0.0605   2.0992   0.8754   1.5350   0.7288 0.5642111 1.139021 
1 1 1    7   45    0 o   9.2760   0.4688   0.8967   0.1217   0.8967   0.1217   0.8967   0.1217   9.2760   0.6630   9.2760   0.6630 0.000000 0.000000 
1 1 1    7   45    1 o   8.2075   0.4562   0.7091   0.0748   0.7383   0.1055   0.6795   0.1062   8.3878   0.6288   8.0272   0.6612 0.3606367 0.9124256 
1 1 1    7   45    2 o   2.4916   0.7775   0.0014   0.0757  -0.0015   0.1062   0.0044   0.1081   2.4663   1.0908   2.5169   1.1083 -0.5061364E-01 1.554994 
1 1 1    7   45    3 o   6.1008   0.6232   0.4133   0.0733   0.3402   0.1028   0.4887   0.1044   5.4588   0.9768   6.7429   0.7742 -1.284049 1.246437 
1 1 1    7   45    4 o   4.5311   0.8053   0.2469   0.0730   0.2548   0.1015   0.2384   0.1049   4.6254   1.1101   4.4367   1.1670 0.1886621 1.610687 
1 1 1    7   45    5 o   7.1378   0.4961   0.5405   0.0708   0.5277   0.0989   0.5539   0.1014   7.0512   0.7016   7.2243   0.7016 -0.1730371 0.9921788 
1 1 1    7   45    6 o   3.0652   0.8382   0.0891   0.0737   0.0594   0.1015   0.1223   0.1073   2.8040   1.1439   3.3264   1.2255 -0.5223672 1.676418 
1 1 1    7   45    7 o   3.2140   0.8514   0.1100   0.0738   0.1093   0.1068   0.1107   0.1022   3.2172   1.2148   3.2108   1.1931 0.6376505E-02 1.702709 
1 1 1    7   45    8 o   5.1610   0.6947   0.3072   0.0692   0.1804   0.0956   0.4470   0.1004   3.8758   1.1507   6.4463   0.7785 -2.570560 1.389334 
1 1 1    7   45    9 o   2.5788   0.7604   0.0077   0.0725   0.1018   0.1004  -0.0947   0.1047   3.1279   1.1786   2.0297   0.9613 1.098226 1.520886 
1 1 1    7   45   10 o   5.3009   0.7248   0.3213   0.0737   0.2859   0.0984   0.3665   0.1112   4.9642   1.0260   5.6377   1.0241 -0.6735559 1.449625 
1 1 1    7   45   11 o   2.4200   0.7609  -0.0139   0.0749  -0.0518   0.1041   0.0269   0.1080   2.1966   1.0134   2.6434   1.1354 -0.4468377 1.521824 
1 1 1    7   45   12 o   2.7624   0.8067   0.0420   0.0760  -0.0237   0.1116   0.0989   0.1038   2.4062   1.0876   3.1186   1.1918 -0.7123904 1.613416 
1 1 1    7   45   13 o   2.6640   0.7904  -0.0014   0.0804  -0.1312   0.1169   0.1154   0.1109   2.0458   0.9829   3.2823   1.2381 -1.236493 1.580849 
1 1 1    7   45   14 f   2.7058   0.8042   0.0375   0.0747   0.0045   0.1050   0.0714   0.1063   2.4878   1.0939   2.9238   1.1792 -0.4360752 1.608476 
1 1 1    7   45   15 o   2.6562   0.8005   0.0268   0.0767   0.0664   0.1038  -0.0207   0.1137   2.8700   1.1619   2.4423   1.1013 0.4276299 1.600915 
1 1 1    7   45   16 o   2.8116   0.8226   0.0545   0.0758   0.0766   0.0990   0.0230   0.1180   2.9156   1.1514   2.7076   1.1752 0.2080028 1.645275 
1 1 1    7   45   17 o   9.1247   0.3551   0.8520   0.0645   0.9322   0.0970   0.7885   0.0864   9.5019   0.5106   8.7476   0.4937 0.7542887 0.7102460 
1 1 1    7   45   18 o   3.7223   0.7869   0.1649   0.0634   0.1819   0.0886   0.1471   0.0906   3.9116   1.0918   3.5329   1.1335 0.3787031 1.573803 
1 1 1    7   45   19 o   3.3001   0.7816   0.1184   0.0635   0.0653   0.0874   0.1776   0.0923   2.7464   1.0830   3.8539   1.1273 -1.107436 1.563176 
1 1 1    7   45   20 o   2.6185   0.6729   0.0220   0.0571  -0.0947   0.0795   0.1466   0.0821   1.7018   0.8159   3.5352   1.0703 -1.833413 1.345806 
1 1 1    7   45   21 o   4.4734   0.5955   0.2202   0.0520   0.1852   0.0716   0.2592   0.0756   4.0335   0.9094   4.9133   0.7691 -0.8797803 1.191036 
1 1 1    7   45   22 o   2.8384   0.7474   0.0798   0.0571   0.0950   0.0821   0.0655   0.0796   2.9868   1.0743   2.6900   1.0395 0.2967770 1.494864 
1 1 1    7   45   23 o   2.2745   0.6758   0.0213   0.0524   0.0362   0.0741   0.0063   0.0742   2.3886   0.9763   2.1603   0.9346 0.2283378 1.351551 
1 1 1    7   45   24 o   2.3650   0.6797   0.0334   0.0510   0.0586   0.0744   0.0110   0.0699   2.5880   1.0039   2.1420   0.9166 0.4459884 1.359409 
1 1 1    7   45   25 o   3.3234   0.6952   0.1208   0.0501   0.0840   0.0656   0.1725   0.0778   2.7982   0.9648   3.8486   1.0013 -1.050398 1.390484 
1 1 1    7   45   26 o   2.9118   0.6197   0.0794   0.0446   0.1647   0.0673   0.0126   0.0596   3.8042   0.8979   2.0194   0.8543 1.784756 1.239374 
1 1 1    7   45   27 o   3.3473   0.6046   0.1281   0.0413   0.0974   0.0600   0.1559   0.0570   2.9480   0.9191   3.7466   0.7858 -0.7985277 1.209281 
1 1 1    7   46    0 o   6.6244   0.4341   0.4600   0.0800   0.4600   0.0800   0.4600   0.0800   6.6244   0.6139   6.6244   0.6139 0.000000 0.000000 
1 1 1    7   46    1 o   3.1328   0.7394   0.1041   0.0585   0.1640   0.0825   0.0439   0.0828   3.7310   1.0576   2.5346   1.0335 1.196419 1.478752 
1 1 1    7   46    2 o   4.7550   0.6525   0.2561   0.0598   0.2672   0.0852   0.2454   0.0839   4.8666   0.9091   4.6434   0.9363 0.2231917 1.305079 
1 1 1    7   46    3 o   2.6850   0.7466   0.0521   0.0621   0.1039   0.0867  -0.0025   0.0890   3.0906   1.1048   2.2793   1.0046 0.8113155 1.493230 
1 1 1    7   46    4 o   3.5131   0.7773   0.1439   0.0609   0.1232   0.0841   0.1667   0.0884   3.2790   1.0934   3.7472   1.1052 -0.4681826 1.554629 
1 1 1    7   46    5 o   2.5668   0.7428   0.0424   0.0611   0.0204   0.0857   0.0653   0.0872   2.3891   1.0182   2.7446   1.0818 -0.3554702 1.485604 
1 1 1    7   46    6 o   3.9782   0.7429   0.1863   0.0600   0.1981   0.0855   0.1749   0.0843   4.1069   1.0398   3.8494   1.0613 0.2575493 1.485773 
1 1 1    7   46    7 o   5.2969   0.5648   0.3096   0.0574   0.2584   0.0829   0.3566   0.0795   4.7893   0.8986   5.8046   0.6846 -1.015300 1.129658 
1 1 1    7   46    8 o   2.3186   0.7061   0.0038   0.0613   0.0460   0.0865  -0.0388   0.0870   2.5838   1.0553   2.0534   0.9386 0.5304892 1.412264 
1 1 1    7   46    9 o   7.0771   0.4372   0.5188   0.0615   0.5863   0.0931   0.4666   0.0820   7.4786   0.6227   6.6757   0.6138 0.8029122 0.8743597 
1 1 1    7   46   10 o   3.0897   0.7862   0.1025   0.0626   0.1229   0.0881   0.0817   0.0891   3.2827   1.1190   2.8966   1.1047 0.3861322 1.572397 
1 1 1    7   46   11 o   2.9004   0.7643   0.0811   0.0613   0.1190   0.0858   0.0417   0.0876   3.2386   1.1043   2.5621   1.0570 0.6764812 1.528626 
1 1 1    7   46   12 o   2.1079   0.6720  -0.0235   0.0599  -0.0299   0.0839  -0.0167   0.0856   2.0606   0.9360   2.1552   0.9643 -0.9464335E-01 1.343908 
1 1 1    7   46   13 f   2.3590   0.7032   0.0231   0.0570   0.0074   0.0811   0.0384   0.0801   2.2512   0.9757   2.4667   1.0130 -0.2154670 1.406483 
1 1 1    7   46   14 o   3.2553   0.6991   0.1161   0.0535   0.1815   0.0768   0.0543   0.0746   3.9596   0.9748   2.5511   1.0023 1.408498 1.398121 
1 1 1    7   46   15 o   2.8799   0.7186   0.0882   0.0519   0.0733   0.0750   0.1019   0.0720   2.7354   1.0210   3.0244   1.0115 -0.2889643 1.437212 
1 1 1    7   46   16 o   2.3625   0.6822   0.0288   0.0524  -0.0048   0.0729   0.0650   0.0755   2.0685   0.9105   2.6565   1.0160 -0.5880618 1.364326 
1 1 1    7   46   17 o   2.1280   0.6430   0.0113   0.0486   0.0100   0.0687   0.0126   0.0687   2.1181   0.9074   2.1378   0.9114 -0.1973438E-01 1.286038 
1 1 1    7   46   18 o   2.7878   0.6845   0.0824   0.0469   0.0943   0.0667   0.0708   0.0659   2.9230   0.9738   2.6525   0.9622 0.2704518 1.368994 
1 1 1    7   46   19 o   1.7593   0.5716  -0.0374   0.0463  -0.0358   0.0652  -0.0390   0.0657   1.7649   0.8093   1.7537   0.8075 0.1125681E-01 1.143216 
1 1 1    7   46   20 o   2.2006   0.6316   0.0299   0.0435   0.0198   0.0618   0.0398   0.0613   2.1110   0.8805   2.2901   0.9057 -0.1790602 1.263174 
1 1 1    7   46   21 o   2.9918   0.6301   0.1007   0.0406   0.1119   0.0574   0.0894   0.0575   3.1434   0.8795   2.8402   0.9025 0.3031411 1.260132 
1 1 1    7   46   22 o   1.9050   0.5995  -0.0188   0.0459   0.0108   0.0707  -0.0403   0.0603   2.1498   0.9209   1.6601   0.7679 0.4896855 1.199072 
1 1 1    7   47    0 o   1.2490   0.6143  -0.0495   0.0733  -0.0495   0.0733  -0.0495   0.0733   1.2490   0.8687   1.2490   0.8687 0.000000 0.000000 
1 1 1    7   47    1 o   2.6459   0.6593   0.0537   0.0502  -0.0226   0.0709   0.1306   0.0712   1.9273   0.8693   3.3645   0.9915 -1.437198 1.318659 
1 1 1    7   47    2 o   2.8601   0.6897   0.0879   0.0480   0.0662   0.0682   0.1091   0.0675   2.6183   0.9746   3.1020   0.9761 -0.4836926 1.379416 
1 1 1    7   47    3 o   2.5227   0.6641   0.0453   0.0493  -0.0130   0.0686   0.1077   0.0710   1.9554   0.8694   3.0899   1.0043 -1.134556 1.328299 
1 1 1    7   47    4 o   2.2865   0.6756   0.0179   0.0533   0.0558   0.0751  -0.0208   0.0758   2.5680   1.0062   2.0050   0.9018 0.5630252 1.351136 
1 1 1    7   47    5 o   2.9446   0.7054   0.0934   0.0507   0.0633   0.0718   0.1234   0.0717   2.6142   0.9934   3.2751   1.0017 -0.6608605 1.410736 
1 1 1    7   47    6 o   2.8570   0.7144   0.0863   0.0511   0.0778   0.0712   0.0953   0.0734   2.7584   0.9996   2.9557   1.0208 -0.1973650 1.428708 
1 1 1    7   47    7 o   2.0239   0.6325  -0.0080   0.0503  -0.0106   0.0738  -0.0058   0.0687   2.0419   0.9054   2.0059   0.8835 0.3592563E-01 1.264972 
1 1 1    7   47    8 o   2.6017   0.6723   0.0626   0.0472   0.0300   0.0659   0.0967   0.0676   2.2492   0.9205   2.9541   0.9801 -0.7048254 1.344537 
1 1 1    7   47    9 o   3.1523   0.6682   0.1131   0.0454   0.1158   0.0639   0.1104   0.0646   3.1876   0.9394   3.1171   0.9506 0.7049584E-01 1.336464 
1 1 1    7   47   10 o   1.9762   0.6055  -0.0086   0.0459  -0.0466   0.0637   0.0324   0.0662   1.6798   0.7816   2.2726   0.9249 -0.5927936 1.210961 
1 1 1    7   47   11 o   5.0156   0.4040   0.2629   0.0402   0.2961   0.0568   0.2295   0.0570   5.3480   0.5314   4.6832   0.6086 0.6648035 0.8079503 
1 1 1    7   47   12 o   1.9029   0.5930  -0.0165   0.0461  -0.0613   0.0683   0.0209   0.0624   1.6770   0.7881   2.1288   0.8861 -0.4518110 1.185905 
1 1 1    7   47   13 o   2.1790   0.6208   0.0263   0.0429  -0.0019   0.0605   0.0548   0.0607   1.9170   0.8368   2.4409   0.9173 -0.5238898 1.241652 
1 1 1    7   47   14 o   2.9466   0.6116   0.0953   0.0403   0.1348   0.0575   0.0572   0.0566   3.4587   0.8389   2.4345   0.8903 1.024241 1.223239 
1 1 1    7   47   15 o   2.2670   0.6218   0.0407   0.0405   0.0286   0.0561   0.0539   0.0585   2.1212   0.8562   2.4129   0.9019 -0.2916934 1.243571 
1 1 1    8    1    0 o  645.502   4.1523  4168.32   75.796  4168.32   75.796  4168.32   75.796  645.502   5.8722  645.502   5.8722 0.000000 0.000000 
1 1 1    8    1    1 o  881.489   4.3011  7772.48   75.827  7770.75  107.218  7774.21  107.254  881.390   6.0823  881.587   6.0830 -0.1962891 8.602170 
1 1 1    8    1    2 o  1187.69   5.7686 14113.48  137.026 14085.65  193.339 14141.56  194.233  1186.52   8.1473  1188.87   8.1688 -2.350952 11.53727 
1 1 1    8    1    3 o  636.266   3.1391  4048.10   39.938  4090.22   57.173  4007.96   55.814  639.497   4.4702  633.035   4.4085 6.461609 6.278300 
1 1 1    8    1    4 o  811.640   3.9698  6587.14   64.420  6672.50   92.486  6506.69   89.782  816.744   5.6618  806.536   5.5659 10.20782 7.939511 
1 1 1    8    1    5 o  580.841   2.8760  3373.97   33.408  3352.42   46.913  3396.15   47.586  578.959   4.0515  582.722   4.0830 -3.763062 5.752016 
1 1 1    8    1    6 o  130.220   1.1264  169.535   2.9332  172.201   4.1904  166.974   4.1071  131.224   1.5966  129.217   1.5892 2.007004 2.252765 
1 1 1    8    1    7 o  831.267   4.0643  6912.40   67.570  6911.37   95.525  6913.43   95.591  831.205   5.7462  831.328   5.7493 -0.1236572 8.128544 
1 1 1    8    1    8 o  295.990   1.7257  875.336   10.206  893.892   14.821  858.605   14.074  298.970   2.4787  293.010   2.4016 5.959930 3.451338 
1 1 1    8    1    9 o  624.456   3.0777  3900.43   38.437  3890.94   54.206  3910.02   54.512  623.693   4.3455  625.220   4.3594 -1.526917 6.155357 
1 1 1    8    1   10 o  570.057   2.8216  3249.06   32.156  3202.77   44.719  3298.62   46.273  565.856   3.9515  574.258   4.0289 -8.402283 5.643242 
1 1 1    8    1   11 o  318.354   1.7480  1013.08   11.125  1031.19   16.018  996.201   15.463  321.101   2.4942  315.607   2.4497 5.494141 3.496032 
1 1 1    8    1   12 o  275.713   1.5585  759.250   8.5843  740.044   11.810  780.762   12.499  272.022   2.1708  279.404   2.2368 -7.382141 3.116964 
1 1 1    8    1   13 o  290.714   1.6588  845.243   9.6435  826.917   13.588  863.841   13.688  287.539   2.3628  293.890   2.3288 -6.350372 3.317577 
1 1 1    8    1   14 o  169.609   1.5897  286.926   5.3347  292.991   8.2053  282.485   7.0212  171.155   2.3970  168.062   2.0889 3.093231 3.179481 
1 1 1    8    1   15 o  236.389   1.6265  558.679   7.6880  550.058   10.728  567.778   11.023  234.515   2.2873  238.262   2.3131 -3.747070 3.253082 
1 1 1    8    1   16 o  739.852   4.2022  5487.01   61.987  5375.81   90.806  5584.04   84.825  732.790   6.1959  746.914   5.6784 -14.12408 8.404336 
1 1 1    8    1   17 o  459.167   2.6414  2109.06   24.256  2095.88   34.130  2122.51   34.478  457.718   3.7283  460.616   3.7426 -2.898193 5.282721 
1 1 1    8    1   18 o  289.602   1.7828  839.468   10.256  833.335   15.400  844.355   13.748  288.648   2.6677  290.556   2.3659 -1.908142 3.565631 
1 1 1    8    1   19 o  383.273   2.5420  1469.19   19.483  1483.28   27.843  1455.67   27.272  385.074   3.6153  381.473   3.5746 3.600586 5.084096 
1 1 1    8    1   20 o   57.373   1.5930   33.010   1.8202   31.799   2.6713   34.061   2.4868   56.387   2.3687   58.359   2.1306 -1.971687 3.185950 
1 1 1    8    1   21 o  396.475   2.1874  1571.84   17.342  1554.14   24.243  1590.39   24.818  394.190   3.0750  398.760   3.1119 -4.569855 4.374884 
1 1 1    8    1   22 o  398.730   2.5403  1593.82   19.699  1605.88   25.136  1574.61   31.715  400.701   3.1365  396.759   3.9968 3.942078 5.080553 
1 1 1    8    1   23 o  105.253   1.6369  108.598   3.0933  105.930   3.6237  115.762   5.9389  102.920   1.7605  107.586   2.7601 -4.666115 3.273703 
1 1 1    8    1   24 o  288.908   1.8552  837.169   10.571  849.733   13.901  819.939   16.279  291.488   2.3844  286.327   2.8427 5.161346 3.710339 
1 1 1    8    1   25 o  266.069   2.1030  708.590   11.074  704.117   16.900  711.956   14.661  265.329   3.1847  266.808   2.7474 -1.478821 4.206032 
1 1 1    8    1   26 o  197.277   1.5099  389.075   5.9526  385.839   8.2408  392.606   8.6079  196.420   2.0977  198.134   2.1722 -1.714462 3.019784 
1 1 1    8    1   27 o  159.367   1.3898  253.991   4.4294  254.763   6.3014  253.237   6.2275  159.607   1.9740  159.128   1.9568 0.4786072 2.779520 
1 1 1    8    1   28 o  640.479   3.4448  4104.10   44.123  4079.67   61.907  4129.34   62.903  638.543   4.8475  642.415   4.8959 -3.871765 6.889678 
1 1 1    8    1   29 o  103.459   1.6336  106.983   3.3791  110.259   4.8508  103.894   4.7099  104.997   2.3100  101.921   2.3106 3.075455 3.267213 
1 1 1    8    1   30 o  263.085   1.5685  692.127   8.2526  702.010   11.753  682.514   11.591  264.937   2.2180  261.232   2.2185 3.704803 3.137071 
1 1 1    8    1   31 o  111.061   1.7639  123.374   3.7028  123.389   4.5464  123.345   6.3819  111.074   2.0465  111.048   2.8735 0.2599335E-01 3.527783 
1 1 1    8    1   32 o  364.526   2.1454  1329.05   15.641  1342.65   22.255  1315.77   21.985  366.368   3.0373  362.683   3.0310 3.684662 4.290873 
1 1 1    8    1   33 o  408.943   2.2501  1672.98   18.403  1675.94   25.978  1669.99   26.073  409.307   3.1735  408.578   3.1907 0.7287598 4.500188 
1 1 1    8    1   34 o  222.156   1.3761  493.425   6.1131  505.032   8.7430  482.324   8.5507  224.711   1.9454  219.600   1.9469 5.110031 2.752249 
1 1 1    8    1   35 o  282.464   1.6268  797.805   9.1857  790.150   12.760  806.037   13.234  281.059   2.2700  283.869   2.3310 -2.809448 3.253679 
1 1 1    8    1   36 o  273.924   1.5799  750.542   8.6555  756.787   12.282  744.380   12.200  275.056   2.2326  272.792   2.2361 2.264038 3.159885 
1 1 1    8    1   37 o  205.024   1.2771  420.508   5.2354  423.154   7.3410  417.770   7.4685  205.681   1.7846  204.367   1.8272 1.314087 2.554111 
1 1 1    8    1   38 o  166.182   1.3003  275.870   4.2775  273.595   5.6473  278.931   6.5516  165.384   1.7073  166.981   1.9618 -1.597473 2.600687 
1 1 1    8    1   39 o  194.502   1.2050  378.382   4.6847  377.061   6.5108  379.801   6.7459  194.151   1.6767  194.853   1.7310 -0.7023621 2.409949 
1 1 1    8    1   40 o  159.974   1.1311  256.317   3.5839  258.311   4.7593  253.705   5.4467  160.697   1.4808  159.250   1.7101 1.446671 2.262139 
1 1 1    8    1   41 o  199.639   1.2253  398.683   4.8868  400.073   7.0893  397.425   6.7453  199.969   1.7726  199.310   1.6922 0.6585388 2.450629 
1 1 1    8    1   42 o  177.021   1.1458  313.304   4.0548  320.374   5.8414  306.730   5.6329  178.946   1.6322  175.095   1.6085 3.850555 2.291570 
1 1 1    8    1   43 o  137.813   0.9725  189.971   2.6795  188.605   3.7373  191.416   3.8438  137.304   1.3610  138.322   1.3894 -1.018051 1.944934 
1 1 1    8    1   44 o  187.465   1.1658  351.185   4.3659  361.673   6.3621  341.849   6.0022  190.104   1.6733  184.825   1.6237 5.279251 2.331646 
1 1 1    8    1   45 o  102.215   1.0717  104.558   2.1902  101.142   3.0867  108.022   3.1083  100.533   1.5352  103.898   1.4958 -3.365341 2.143428 
1 1 1    8    1   46 o  177.579   1.1010  315.566   3.9097  318.566   5.5796  312.672   5.4801  178.408   1.5637  176.751   1.5502 1.656860 2.201916 
1 1 1    8    1   47 o  106.607   0.8099  113.545   1.7249  110.483   2.3713  116.986   2.5136  105.083   1.1283  108.130   1.1623 -3.046974 1.619892 
1 1 1    8    1   48 o   96.602   0.7635   93.377   1.4748   95.559   2.0874   91.202   2.0839   97.729   1.0680   95.474   1.0913 2.255043 1.526940 
1 1 1    8    1   49 o   76.331   0.7282   58.213   1.1099   56.921   1.5203   59.687   1.6240   75.426   1.0078   77.235   1.0513 -1.808640 1.456344 
1 1 1    8    1   50 o   40.519   0.8177   16.189   0.6548   14.963   0.8508   17.969   1.0253   38.668   1.1002   42.371   1.2099 -3.703220 1.635348 
1 1 1    8    1   51 o   18.503   1.5343   3.4893   0.5565   3.7796   0.7378   3.1059   0.8477   19.417   1.8997   17.589   2.4098 1.828753 3.068597 
1 1 1    8    1   52 o   79.228   0.6454   62.819   1.0225   63.229   1.4360   62.397   1.4562   79.491   0.9032   78.965   0.9220 0.5260239 1.290739 
1 1 1    8    1   53 o   21.147   1.1783   4.5378   0.4904   4.8573   0.6531   4.1247   0.7427   22.016   1.4832   20.277   1.8314 1.738928 2.356683 
1 1 1    8    1   54 o   69.912   0.6780   49.281   0.9346   46.634   1.4263   51.272   1.2373   68.248   1.0449   71.575   0.8644 -3.327011 1.356078 
1 1 1    8    1   55 o   98.552   0.6876   97.113   1.3484   98.487   2.0170   96.002   1.8132   99.176   1.0169   97.928   0.9258 1.248611 1.375177 
1 1 1    8    1   56 o   19.839   1.2172   3.9793   0.4762   3.7927   0.7279   4.1189   0.6296   19.422   1.8739   20.257   1.5539 -0.8353462 2.434352 
1 1 1    8    1   57 o   46.001   0.6173   21.200   0.5649   21.094   0.8427   21.287   0.7613   45.893   0.9181   46.109   0.8255 -0.2160072 1.234676 
1 1 1    8    1   58 o   60.783   0.6012   36.995   0.6950   37.041   1.1830   36.971   0.8589   60.797   0.9729   60.770   0.7067 0.2719116E-01 1.202493 
1 1 1    8    1   59 o   36.578   0.5837   13.400   0.4268   12.877   0.5982   13.943   0.6092   35.849   0.8344   37.306   0.8165 -1.456139 1.167394 
1 1 1    8    1   60 o   42.207   0.4860   17.819   0.4063   18.004   0.6204   17.680   0.5377   42.394   0.7317   42.020   0.6398 0.3745461 0.9719936 
1 1 1    8    1   61 o   31.797   0.5663   10.086   0.3592   9.4029   0.4868   10.902   0.5321   30.622   0.7949   32.972   0.8069 -2.349850 1.132641 
1 1 1    8    1   62 o   44.631   0.4316   19.954   0.3852   19.736   0.5383   20.182   0.5513   44.382   0.6065   44.879   0.6142 -0.4972572 0.8631975 
1 1 1    8    1   63 o   32.007   0.4613   10.337   0.2793   10.081   0.4775   10.470   0.3444   31.689   0.7534   32.326   0.5327 -0.6371937 0.9226533 
1 1 1    8    1   64 o   10.450   1.1452   1.0743   0.2271   1.2491   0.4002   0.9912   0.2759   11.025   1.8152   9.8754   1.3968 1.149404 2.290389 
1 1 1    8    1   65 o   11.345   0.9183   1.2503   0.1985   1.5064   0.3489   1.1278   0.2413   12.142   1.4368   10.547   1.1440 1.594815 1.836622 
1 1 1    8    1   66 o   12.682   0.8242   1.6259   0.1861   1.6646   0.3578   1.6116   0.2178   12.733   1.4049   12.632   0.8623 0.1010170 1.648434 
1 1 1    8    1   67 o   11.335   0.8218   1.3867   0.1710   1.1045   0.2898   1.5376   0.2119   10.344   1.4009   12.325   0.8595 -1.981164 1.643541 
1 1 1    8    1   68 o   5.6012   1.2514   0.3419   0.1558   0.2329   0.2781   0.3917   0.1881   5.2006   1.9612   6.0018   1.5549 -0.8012500 2.502855 
1 1 1    8    1   69 o   8.3767   0.9031   0.6766   0.1427   0.9122   0.2597   0.5747   0.1708   9.3057   1.3955   7.4477   1.1467 1.858064 1.806188 
1 1 1    8    1   70 o   6.0028   1.0882   0.3530   0.1221   0.5586   0.2322   0.2745   0.1436   7.0126   1.6761   4.9930   1.3883 2.019629 2.176413 
1 1 1    8    1   71 o   3.9724   1.0150   0.1505   0.1130  -0.0587   0.2119   0.2337   0.1336   3.3503   1.5074   4.5944   1.3598 -1.244126 2.030092 
1 1 1    8    1   72 o   10.815   0.5044   1.2206   0.0936   1.1655   0.1865   1.2391   0.1082   10.571   0.8822   11.059   0.4892 -0.4880438 1.008775 
1 1 1    8    1   73 o   3.3181   0.9309   0.0841   0.0941  -0.0468   0.1793   0.1339   0.1106   3.0511   1.3788   3.5851   1.2512 -0.5340006 1.861900 
1 1 1    8    1   74 o   6.0480   0.7543   0.4145   0.0805   0.3870   0.1461   0.4265   0.0965   5.7222   1.3050   6.3738   0.7569 -0.6515546 1.508655 
1 1 1    8    1   75 o   11.201   0.3884   1.3596   0.0817   1.0823   0.1321   1.5315   0.1040   10.155   0.6504   12.247   0.4246 -2.091659 0.7767144 
1 1 1    8    1   76 o   9.2667   0.4152   0.9737   0.0457   0.7957   0.1363   0.9963   0.0485   8.5889   0.7937   9.9446   0.2439 -1.355758 0.8303793 
1 1 1    8    1   77 o   4.8909   0.7025   0.3353   0.0563   0.1630   0.1204   0.3836   0.0638   3.6915   1.3039   6.0903   0.5235 -2.398781 1.405059 
1 1 1    8    1   78 o   4.1137   0.6550   0.2157   0.0481   0.1341   0.0979   0.2417   0.0552   3.4087   1.1782   4.8186   0.5727 -1.409909 1.310045 
1 1 1    8    1   79 o   3.0718   0.8080   0.0861   0.0606   0.1427   0.1161   0.0649   0.0710   3.5189   1.2766   2.6247   0.9908 0.8941972 1.615971 
1 1 1    8    1   80 o   4.0750   0.6202   0.2086   0.0513   0.0874   0.0815   0.2882   0.0661   2.9096   1.0681   5.2404   0.6305 -2.330826 1.240312 
1 1 1    8    1   81 f   2.4831   0.6671   0.0141   0.0553  -0.0890   0.0771   0.1234   0.0793   1.6893   0.8083   3.2769   1.0615 -1.587636 1.334266 
1 1 1    8    1   82 o   2.7378   0.7135   0.0723   0.0510   0.0930   0.0797   0.0579   0.0665   2.9559   1.0591   2.5197   0.9563 0.4361095 1.426954 
1 1 1    8    2    0 f  999.890   4.8700 10001.34  137.715 10001.34  137.715 10001.34  137.715  999.890   6.8873  999.890   6.8873 0.000000 0.000000 
1 1 1    8    2    1 o  523.699   2.6159  2741.25   27.384  2791.08   39.518  2695.22   37.981  528.273   3.7403  519.124   3.6582 9.149536 5.231827 
1 1 1    8    2    2 o  439.587   2.2289  1931.96   19.591  1909.28   27.321  1955.95   28.106  436.934   3.1265  442.241   3.1777 -5.306946 4.457861 
1 1 1    8    2    3 o  871.540   4.2623  7598.31   74.294  7619.08  105.433  7577.82  104.707  872.722   6.0405  870.357   6.0152 2.364990 8.524634 
1 1 1    8    2    4 o  823.203   4.0272  6778.79   66.304  6790.32   93.938  6767.35   93.598  823.900   5.7008  822.506   5.6898 1.393677 8.054373 
1 1 1    8    2    5 o   41.626   2.3055   17.323   1.9083   19.922   2.7523   14.918   2.6482   44.632   3.0833   38.621   3.4284 6.010818 4.610962 
1 1 1    8    2    6 o  362.239   1.9227  1311.93   13.912  1305.48   19.177  1319.10   20.213  361.300   2.6540  363.178   2.7828 -1.878052 3.845432 
1 1 1    8    2    7 o  435.557   2.2080  1897.18   19.233  1884.86   27.001  1909.87   27.402  434.121   3.1098  436.992   3.1352 -2.870575 4.415968 
1 1 1    8    2    8 o  122.432   1.3839  149.840   3.3692  150.507   5.0484  149.304   4.5242  122.677   2.0576  122.187   1.8513 0.4907761 2.767887 
1 1 1    8    2    9 o  224.400   1.6387  503.588   7.3541  502.110   10.337  505.103   10.465  224.067   2.3067  224.734   2.3283 -0.6666412 3.277434 
1 1 1    8    2   10 o  404.532   2.1547  1636.76   17.432  1632.21   24.555  1641.38   24.752  403.966   3.0393  405.098   3.0551 -1.132813 4.309353 
1 1 1    8    2   11 o  925.629   4.9424  8577.93   91.490  8631.46  130.298  8525.87  128.495  928.473   7.0168  922.786   6.9623 5.687317 9.884799 
1 1 1    8    2   12 o  582.606   3.3226  3396.15   38.713  3374.09   54.394  3418.79   55.109  580.690   4.6836  584.521   4.7140 -3.831360 6.645156 
1 1 1    8    2   13 o  294.979   2.0479  870.306   12.082  865.542   17.011  875.155   17.162  294.165   2.8914  295.793   2.9010 -1.628784 4.095889 
1 1 1    8    2   14 o  301.190   1.8363  907.169   11.059  914.435   15.844  900.268   15.442  302.366   2.6200  300.015   2.5736 2.350250 3.672533 
1 1 1    8    2   15 o  464.255   2.8667  2156.39   26.380  2156.19   40.073  2156.53   35.046  464.222   4.3161  464.289   3.7741 -0.6701660E-01 5.733469 
1 1 1    8    2   16 o  239.195   1.5830  572.266   7.5723  579.886   10.698  564.614   10.720  240.791   2.2213  237.599   2.2559 3.192612 3.166000 
1 1 1    8    2   17 o  127.392   1.2220  162.193   3.1122  166.081   4.4779  158.561   4.3284  128.867   1.7374  125.916   1.7188 2.951141 2.443927 
1 1 1    8    2   18 o  205.763   1.4094  423.296   5.7686  424.688   8.6243  422.168   7.7600  206.068   2.0926  205.458   1.8885 0.6102905 2.818722 
1 1 1    8    2   19 o  627.928   3.7876  3945.37   47.566  3937.92   66.988  3952.94   67.552  627.332   5.3391  628.524   5.3738 -1.192200 7.575251 
1 1 1    8    2   20 o  154.542   1.4079  239.171   4.2372  240.261   5.4143  237.448   6.8066  154.999   1.7466  154.086   2.2087 0.9128876 2.815813 
1 1 1    8    2   21 o  350.831   1.9250  1231.12   13.505  1211.58   19.131  1250.54   19.069  348.054   2.7482  353.607   2.6963 -5.553253 3.850055 
1 1 1    8    2   22 f  481.434   2.6446  2319.70   25.350  2333.18   34.319  2303.51   37.607  482.980   3.5528  479.888   3.9183 3.092194 5.289205 
1 1 1    8    2   23 o  395.303   2.4230  1567.42   18.919  1592.58   24.979  1533.57   28.973  399.040   3.1299  391.566   3.6996 7.474792 4.845976 
1 1 1    8    2   24 o  289.453   1.6465  838.028   9.5303  828.920   13.554  846.935   13.403  287.897   2.3539  291.009   2.3029 -3.112183 3.293067 
1 1 1    8    2   25 o  351.471   2.8817  1233.52   19.847  1246.43   31.462  1224.99   25.580  352.986   4.4565  349.957   3.6547 3.028595 5.763434 
1 1 1    8    2   26 o  658.662   3.5452  4340.21   46.699  4317.06   65.571  4364.04   66.523  656.881   4.9911  660.442   5.0362 -3.561707 7.090486 
1 1 1    8    2   27 f  373.031   2.0937  1391.76   15.620  1388.47   21.981  1395.12   22.200  372.585   2.9497  373.476   2.9721 -0.8911133 4.187365 
1 1 1    8    2   28 o  457.185   2.7986  2090.89   25.588  2081.68   35.947  2100.34   36.432  456.165   3.9401  458.204   3.9756 -2.038300 5.597280 
1 1 1    8    2   29 o  227.064   1.5138  516.428   6.8462  524.874   9.3124  506.494   10.099  229.089   2.0325  225.039   2.2439 4.049576 3.027579 
1 1 1    8    2   30 o  376.454   2.4257  1416.23   18.207  1435.03   26.903  1400.34   24.732  378.752   3.5515  374.155   3.3050 4.597626 4.851429 
1 1 1    8    2   31 o  134.651   1.5829  181.544   4.2555  177.262   6.1587  185.456   5.8869  133.129   2.3130  136.173   2.1616 -3.043442 3.165843 
1 1 1    8    2   32 o  220.607   1.7595  486.955   7.7579  481.289   11.138  492.293   10.812  219.359   2.5388  221.855   2.4367 -2.495651 3.518932 
1 1 1    8    2   33 o  379.657   2.1059  1441.88   15.990  1447.13   22.657  1436.67   22.570  380.345   2.9785  378.968   2.9778 1.377594 4.211797 
1 1 1    8    2   34 o  134.768   1.2346  181.472   3.3109  179.905   4.4548  183.406   4.9489  134.120   1.6607  135.417   1.8273 -1.296967 2.469204 
1 1 1    8    2   35 o  336.893   1.8862  1135.41   12.709  1137.10   17.944  1133.72   18.001  337.145   2.6612  336.642   2.6737 0.5025635 3.772339 
1 1 1    8    2   36 o  137.463   1.1272  188.994   3.0956  189.024   4.2799  188.960   4.4829  137.475   1.5566  137.450   1.6307 0.2438354E-01 2.254382 
1 1 1    8    2   37 o  187.813   1.2536  352.834   4.7080  352.973   6.7220  352.701   6.5960  187.849   1.7892  187.778   1.7563 0.7122803E-01 2.507168 
1 1 1    8    2   38 o  177.625   1.1606  315.618   4.1223  323.521   5.8388  307.763   5.8210  179.843   1.6233  175.408   1.6593 4.435547 2.321266 
1 1 1    8    2   39 o   65.593   1.2507   43.549   1.6169   46.811   2.1639   39.427   2.4331   68.408   1.5816   62.777   1.9379 5.631187 2.501363 
1 1 1    8    2   40 o   93.238   1.1363   87.592   2.0168   89.061   2.5062   84.893   3.3974   94.360   1.3280   92.115   1.8441 2.244865 2.272517 
1 1 1    8    2   41 o  216.856   1.2727  470.527   5.5195  471.287   7.7550  469.746   7.8574  217.034   1.7866  216.677   1.8132 0.3567200 2.545485 
1 1 1    8    2   42 o  115.001   0.9023  132.392   2.0737  135.846   2.9024  128.790   2.9638  116.535   1.2453  113.467   1.3060 3.068367 1.804566 
1 1 1    8    2   43 o   46.598   1.1688   21.718   1.0788   21.653   1.4289   21.805   1.6453   46.519   1.5358   46.678   1.7624 -0.1588783 2.337668 
1 1 1    8    2   44 o   89.417   0.8329   80.042   1.4845   80.689   2.0220   79.284   2.1863   89.811   1.1257   89.022   1.2280 0.7885895 1.665872 
1 1 1    8    2   45 f  113.581   0.9039  128.946   2.0303  129.924   3.1192  128.227   2.6745  113.950   1.3686  113.212   1.1812 0.7380600 1.807870 
1 1 1    8    2   46 o  187.601   1.1248  352.174   4.2145  354.092   6.1291  350.453   5.8046  188.081   1.6294  187.121   1.5510 0.9603882 2.249575 
1 1 1    8    2   47 o   81.540   0.7772   66.531   1.2671   68.808   1.7963   64.276   1.7875   82.930   1.0831   80.151   1.1151 2.779228 1.554479 
1 1 1    8    2   48 o   55.732   0.8117   31.124   0.9020   31.692   1.2354   30.474   1.3201   56.280   1.0976   55.185   1.1960 1.094669 1.623342 
1 1 1    8    2   49 o   21.585   1.5640   4.5760   0.6679   4.0153   0.8707   5.3776   1.0410   20.012   2.1754   23.157   2.2477 -3.145115 3.128032 
1 1 1    8    2   50 o   64.485   0.7522   41.593   0.9676   41.873   1.4230   41.352   1.3196   64.685   1.1000   64.284   1.0264 0.4005051 1.504438 
1 1 1    8    2   51 o   60.247   0.7044   36.311   0.8482   38.241   1.2112   34.453   1.1881   61.818   0.9797   58.675   1.0124 3.143269 1.408832 
1 1 1    8    2   52 o   43.982   0.7678   19.360   0.6745   19.302   0.9290   19.425   0.9808   43.914   1.0578   44.051   1.1133 -0.1372108 1.535668 
1 1 1    8    2   53 o   35.302   0.8471   12.445   0.5907   12.259   0.7741   12.704   0.9141   34.992   1.1062   35.613   1.2834 -0.6215134 1.694293 
1 1 1    8    2   54 o   36.816   0.7672   13.490   0.5582   13.062   0.7297   14.093   0.8666   36.121   1.0101   37.512   1.1551 -1.390953 1.534452 
1 1 1    8    2   55 o   62.488   0.6185   39.006   0.7712   37.983   1.0494   40.206   1.1371   61.601   0.8518   63.375   0.8971 -1.774044 1.237057 
1 1 1    8    2   56 o   39.221   0.7068   15.665   0.5206   16.190   0.6408   14.645   0.8928   40.216   0.7967   38.226   1.1677 1.989498 1.413621 
1 1 1    8    2   57 o   7.4410   1.9929   0.3231   0.4011   0.1255   0.5003   0.6789   0.6713   6.1608   2.5309   8.7211   3.0791 -2.560302 3.985702 
1 1 1    8    2   58 o   49.184   0.5863   24.296   0.5702   23.777   0.8695   24.688   0.7553   48.715   0.8924   49.653   0.7606 -0.9376411 1.172553 
1 1 1    8    2   59 o   63.538   0.5519   40.399   0.6919   40.704   1.0720   40.180   0.9059   63.734   0.8410   63.341   0.7151 0.3936462 1.103885 
1 1 1    8    2   60 o   23.231   0.7183   5.4037   0.3294   5.4911   0.5103   5.3413   0.4314   23.385   1.0910   23.077   0.9346 0.3087940 1.436578 
1 1 1    8    2   61 o   46.665   0.4993   21.772   0.4628   21.380   0.6165   22.279   0.7004   46.190   0.6674   47.141   0.7429 -0.9501381 0.9986246 
1 1 1    8    2   62 o   36.916   0.4406   13.675   0.3223   13.525   0.4889   13.790   0.4286   36.731   0.6655   37.100   0.5777 -0.3689499 0.8812447 
1 1 1    8    2   63 o   35.203   0.4714   12.550   0.3138   12.064   0.5346   12.806   0.3876   34.658   0.7713   35.747   0.5421 -1.088787 0.9427035 
1 1 1    8    2   64 o   4.9333   1.4127   0.0921   0.2266  -0.1210   0.3514   0.2440   0.2966   4.4065   1.9629   5.4602   2.0322 -1.053653 2.825432 
1 1 1    8    2   65 o   22.531   0.5179   5.1309   0.2164   5.0421   0.3849   5.1719   0.2616   22.362   0.8606   22.699   0.5763 -0.3376808 1.035756 
1 1 1    8    2   66 o   12.005   0.9522   1.4959   0.2051   1.4354   0.3824   1.5203   0.2430   11.765   1.6254   12.246   0.9923 -0.4811478 1.904339 
1 1 1    8    2   67 o   4.0150   1.2442  -0.0274   0.1848  -0.0869   0.3156   0.0037   0.2279   4.1848   1.8623   3.8453   1.6503 0.3395121 2.488315 
1 1 1    8    2   68 o   17.063   0.5219   3.0604   0.1608   2.6651   0.2893   3.2372   0.1935   16.189   0.8937   17.937   0.5393 -1.748562 1.043801 
1 1 1    8    2   69 o   21.212   0.4114   4.7534   0.1503   4.1233   0.2912   4.9822   0.1754   20.153   0.7225   22.270   0.3939 -2.117224 0.8228764 
1 1 1    8    2   70 o   6.2278   1.0891   0.4769   0.1325   0.2746   0.2580   0.5493   0.1544   5.1921   1.9013   7.2635   1.0628 -2.071355 2.178198 
1 1 1    8    2   71 o   3.6581   1.0844   0.0499   0.1222   0.1220   0.2292   0.0213   0.1445   4.2085   1.7184   3.1078   1.3232 1.100755 2.168845 
1 1 1    8    2   72 o   7.1132   0.8380   0.5154   0.1065   0.6543   0.2026   0.4623   0.1252   7.5954   1.3848   6.6311   0.9442 0.9642115 1.676052 
1 1 1    8    2   73 o   3.3053   0.9675   0.0642   0.1048  -0.0264   0.1848   0.1071   0.1272   3.1657   1.4165   3.4450   1.3182 -0.2793810 1.935032 
1 1 1    8    2   74 o   10.403   0.4319   1.1976   0.0825   0.8728   0.1348   1.3919   0.1043   9.1153   0.7396   11.691   0.4461 -2.575743 0.8637708 
1 1 1    8    2   75 o   5.3277   0.8703   0.3653   0.0936   0.2452   0.1494   0.4430   0.1202   4.3436   1.4571   6.3119   0.9520 -1.968278 1.740550 
1 1 1    8    2   76 o   10.171   0.4611   1.1302   0.0890   0.9225   0.1416   1.2659   0.1145   9.2735   0.7635   11.068   0.5171 -1.794536 0.9221073 
1 1 1    8    2   77 o   2.6882   0.8204   0.0240   0.0727   0.0590   0.1387   0.0108   0.0853   3.0558   1.2986   2.3205   1.0030 0.7353344 1.640829 
1 1 1    8    2   78 o   5.2933   0.6677   0.3695   0.0539   0.2232   0.1125   0.4130   0.0613   4.2520   1.2445   6.3346   0.4842 -2.082597 1.335418 
1 1 1    8    2   79 o   2.8016   0.7256   0.0813   0.0549   0.0030   0.1068   0.1095   0.0641   2.4966   1.1003   3.1065   0.9463 -0.6098623 1.451231 
1 1 1    8    2   80 o   4.5937   0.6474   0.2440   0.0570   0.1981   0.0883   0.2769   0.0747   4.0932   1.0675   5.0943   0.7329 -1.001067 1.294896 
1 1 1    8    2   81 o   3.1112   0.6830   0.0853   0.0537   0.1980   0.0836   0.0061   0.0700   4.1158   1.0191   2.1066   0.9097 2.009191 1.366093 
1 1 1    8    2   82 o   4.8506   0.4002   0.2491   0.0373   0.2265   0.0601   0.2633   0.0477   4.6396   0.6472   5.0617   0.4710 -0.4220357 0.8004716 
1 1 1    8    3    0 o  334.615   2.0571  1119.98   19.466  1119.98   19.466  1119.98   19.466  334.615   2.9092  334.615   2.9092 0.000000 0.000000 
1 1 1    8    3    1 o  377.284   1.9566  1423.51   14.764  1429.50   20.977  1417.64   20.782  378.070   2.7742  376.499   2.7600 1.571533 3.913229 
1 1 1    8    3    2 o  224.626   1.3595  503.926   6.1021  489.317   8.4179  520.103   8.8583  221.200   1.9028  228.053   1.9422 -6.852264 2.718934 
1 1 1    8    3    3 o  415.075   2.2229  1721.93   18.442  1754.03   26.647  1692.43   25.549  418.784   3.1815  411.366   3.1054 7.418152 4.445818 
1 1 1    8    3    4 o  1035.33   5.0430 10726.25  104.423 10753.44  148.122 10699.38  147.234  1036.63   7.1444  1034.03   7.1195 2.606323 10.08609 
1 1 1    8    3    5 o  492.999   2.4821  2430.86   24.473  2421.61   34.467  2440.26   34.754  492.054   3.5024  493.945   3.5180 -1.890839 4.964203 
1 1 1    8    3    6 o  658.000   3.2504  4331.01   42.774  4349.65   60.764  4312.69   60.222  659.403   4.6075  656.597   4.5859 2.806702 6.500745 
1 1 1    8    3    7 o  453.777   2.5840  2060.32   23.442  2030.10   33.468  2089.42   32.844  450.508   3.7145  457.046   3.5931 -6.538086 5.167968 
1 1 1    8    3    8 o  404.609   2.6287  1634.38   21.158  1667.66   31.743  1607.77   28.383  408.303   3.8872  400.915   3.5397 7.387970 5.257360 
1 1 1    8    3    9 o  563.362   3.2306  3175.11   36.397  3153.46   51.105  3197.40   51.850  561.413   4.5515  565.310   4.5860 -3.896179 6.461189 
1 1 1    8    3   10 o  324.184   1.9729  1050.44   12.784  1070.64   18.476  1031.90   17.707  327.170   2.8236  321.198   2.7563 5.972137 3.945870 
1 1 1    8    3   11 o  469.133   2.7159  2201.72   25.481  2210.13   36.242  2193.49   35.832  470.019   3.8554  468.248   3.8262 1.770721 5.431775 
1 1 1    8    3   12 o  477.639   2.7583  2282.27   26.348  2293.60   37.531  2271.27   36.997  478.806   3.9192  476.472   3.8824 2.334229 5.516644 
1 1 1    8    3   13 o   33.707   3.0169   11.305   2.0099   9.0729   2.7364   13.921   2.9617   30.112   4.5438   37.302   3.9700 -7.189594 6.033782 
1 1 1    8    3   14 o   41.117   2.5326   16.863   2.0762   15.080   2.8596   18.851   3.0193   38.825   3.6827   43.410   3.4777 -4.584702 5.065235 
1 1 1    8    3   15 o  332.793   2.0284  1107.28   13.407  1111.91   20.204  1103.64   17.922  333.410   3.0299  332.176   2.6977 1.233765 4.056807 
1 1 1    8    3   16 o  283.051   1.6698  801.293   9.4522  800.668   13.291  801.932   13.446  282.940   2.3487  283.163   2.3742 -0.2226868 3.339619 
1 1 1    8    3   17 o  505.862   2.7587  2559.07   27.901  2529.26   38.858  2590.79   40.087  502.824   3.8639  508.901   3.9386 -6.076416 5.517485 
1 1 1    8    3   18 o  474.141   3.0016  2248.00   27.581  2253.01   44.977  2244.98   34.917  474.541   4.7390  473.741   3.6853 0.7997437 6.003262 
1 1 1    8    3   19 o  504.469   2.5142  2545.39   25.365  2533.57   35.654  2557.51   36.093  503.283   3.5421  505.655   3.5690 -2.371979 5.028358 
1 1 1    8    3   20 o  571.566   2.8250  3267.69   32.292  3255.41   45.431  3280.23   45.910  570.481   3.9818  572.651   4.0085 -2.169250 5.650041 
1 1 1    8    3   21 o  491.744   3.0338  2411.59   29.451  2374.76   38.528  2463.37   45.680  487.252   3.9536  496.236   4.6027 -8.983948 6.067593 
1 1 1    8    3   22 f  177.317   1.4397  314.105   4.8075  313.461   5.8773  315.406   8.3571  177.044   1.6598  177.589   2.3529 -0.5444641 2.879473 
1 1 1    8    3   23 o  448.152   2.2952  2009.14   20.564  1993.06   29.422  2024.49   28.754  446.397   3.2955  449.906   3.1956 -3.508514 4.590438 
1 1 1    8    3   24 o  169.265   1.6209  286.839   5.3770  288.085   6.9511  284.982   8.4847  169.725   2.0478  168.805   2.5132 0.9197540 3.241812 
1 1 1    8    3   25 o   54.216   1.7077   29.419   1.8501   30.097   2.5835   28.705   2.6506   54.857   2.3548   53.574   2.4738 1.283478 3.415362 
1 1 1    8    3   26 o  425.549   2.4562  1812.07   20.637  1815.70   27.119  1807.09   31.810  426.064   3.1825  425.034   3.7421 1.029419 4.912341 
1 1 1    8    3   27 o  395.202   2.3566  1552.39   18.332  1508.89   23.744  1616.58   28.845  388.401   3.0566  402.004   3.5877 -13.60333 4.713228 
1 1 1    8    3   28 o  235.494   1.9238  555.936   8.9902  544.229   13.512  565.234   12.042  233.262   2.8964  237.727   2.5328 -4.464996 3.847634 
1 1 1    8    3   29 o  375.235   2.2318  1406.42   16.606  1393.58   22.040  1423.29   25.255  373.262   2.9524  377.207   3.3476 -3.945007 4.463552 
1 1 1    8    3   30 o  375.223   2.1006  1408.16   15.763  1419.30   22.443  1397.31   22.144  376.688   2.9790  373.759   2.9623 2.929260 4.201190 
1 1 1    8    3   31 o  447.378   2.4541  2002.01   21.956  1989.14   30.766  2015.37   31.342  445.913   3.4497  448.843   3.4915 -2.929138 4.908249 
1 1 1    8    3   32 o  234.972   1.6926  550.471   7.6427  545.939   9.5449  558.569   12.758  233.636   2.0427  236.309   2.6994 -2.673676 3.385181 
1 1 1    8    3   33 o  317.056   1.8067  1005.45   11.455  1000.79   16.062  1010.28   16.341  316.308   2.5391  317.804   2.5709 -1.495239 3.613357 
1 1 1    8    3   34 o  174.267   1.2806  303.986   4.4504  307.136   6.0849  300.363   6.5258  175.240   1.7362  173.295   1.8829 1.945099 2.561131 
1 1 1    8    3   35 o  226.275   1.7331  511.528   7.8092  519.057   11.636  505.358   10.534  227.784   2.5542  224.765   2.3433 3.019089 3.466275 
1 1 1    8    3   36 o  287.745   1.6860  828.146   9.6936  832.505   14.039  824.173   13.401  288.466   2.4333  287.024   2.3345 1.441895 3.372089 
1 1 1    8    3   37 o  126.827   1.2644  160.317   3.1955  167.419   4.7646  154.511   4.3081  129.369   1.8415  124.285   1.7332 5.084587 2.528801 
1 1 1    8    3   38 o  177.767   1.1559  316.047   4.1063  314.825   5.6881  317.377   5.9340  177.409   1.6031  178.125   1.6657 -0.7158661 2.311810 
1 1 1    8    3   39 o   53.792   1.4940   28.936   1.6068   28.190   2.2418   29.724   2.3043   53.079   2.1118   54.504   2.1138 -1.424515 2.987971 
1 1 1    8    3   40 o   51.021   1.3864   26.293   1.3938   27.701   1.8500   24.444   2.1195   52.620   1.7579   49.423   2.1443 3.196564 2.772732 
1 1 1    8    3   41 o  197.677   1.1878  390.824   4.6932  387.288   6.5133  394.642   6.7686  196.749   1.6552  198.605   1.7040 -1.856369 2.375600 
1 1 1    8    3   42 o   57.791   1.3349   33.263   1.5354   31.901   2.0555   34.982   2.3093   56.461   1.8203   59.121   1.9530 -2.660282 2.669787 
1 1 1    8    3   43 o   55.424   1.0367   30.778   1.1373   31.040   1.5079   30.432   1.7322   55.700   1.3536   55.147   1.5705 0.5525970 2.073345 
1 1 1    8    3   44 o   16.851   2.7662   2.9432   0.9018   2.8450   1.1650   3.0900   1.4244   16.511   3.6266   17.191   4.1779 -0.6799603 5.532337 
1 1 1    8    3   45 o   33.217   1.3649   11.109   0.8890   11.378   1.1569   10.721   1.3893   33.715   1.7157   32.718   2.1232 0.9973488 2.729754 
1 1 1    8    3   46 o   35.457   1.2108   12.666   0.8414   13.011   1.0944   12.168   1.3156   36.055   1.5177   34.859   1.8870 1.195652 2.421642 
1 1 1    8    3   47 o   92.763   0.8844   86.227   1.6295   85.068   2.4441   87.155   2.1863   92.197   1.3255   93.329   1.1713 -1.132324 1.768832 
1 1 1    8    3   48 o   54.956   0.7877   30.320   0.8604   31.240   1.1650   29.216   1.2763   55.878   1.0424   54.033   1.1811 1.844627 1.575301 
1 1 1    8    3   49 o   62.413   0.7189   38.994   0.8953   39.226   1.2264   38.730   1.3099   62.613   0.9793   62.213   1.0528 0.3997803 1.437848 
1 1 1    8    3   50 o   22.147   1.4437   4.8535   0.6317   4.5312   0.8209   5.3216   0.9891   21.261   1.9305   23.034   2.1471 -1.773169 2.887363 
1 1 1    8    3   51 o   61.652   0.7064   38.071   0.8703   39.292   1.2198   36.805   1.2420   62.661   0.9734   60.643   1.0240 2.017590 1.412832 
1 1 1    8    3   52 o   82.852   0.7540   68.641   1.2474   67.542   1.7094   69.893   1.8244   82.145   1.0404   83.558   1.0917 -1.413406 1.508097 
1 1 1    8    3   53 o   31.794   0.8630   10.135   0.5481   10.622   0.7710   9.6381   0.7794   32.567   1.1836   31.020   1.2563 1.547655 1.726069 
1 1 1    8    3   54 o   72.724   0.6868   52.958   0.9985   53.436   1.3977   52.461   1.4270   73.060   0.9565   72.388   0.9857 0.6721573 1.373509 
1 1 1    8    3   55 o   31.309   0.8556   9.8405   0.5290   9.9368   0.6969   9.7095   0.8126   31.495   1.1063   31.123   1.3054 0.3728657 1.711169 
1 1 1    8    3   56 o   32.363   0.7681   10.589   0.4881   11.045   0.6406   9.9583   0.7537   33.208   0.9645   31.519   1.1957 1.689417 1.536194 
1 1 1    8    3   57 o   29.293   0.7718   8.6960   0.4461   9.3401   0.5988   7.8923   0.6689   30.532   0.9806   28.054   1.1922 2.478764 1.543618 
1 1 1    8    3   58 o   12.770   1.8258   1.7613   0.4490   1.3245   0.6899   2.0824   0.5914   11.188   3.0149   14.353   2.0604 -3.164796 3.651659 
1 1 1    8    3   59 f   44.090   0.5323   19.485   0.4691   19.989   0.6574   18.963   0.6695   44.673   0.7359   43.507   0.7694 1.165264 1.064670 
1 1 1    8    3   60 o   55.660   0.5137   31.050   0.5710   30.878   0.8291   31.204   0.7876   55.510   0.7468   55.809   0.7056 -0.2987480 1.027451 
1 1 1    8    3   61 o   31.707   0.6081   10.359   0.3559   10.834   0.4332   9.3703   0.6243   32.881   0.6587   30.533   1.0224 2.347725 1.216174 
1 1 1    8    3   62 o   14.198   1.0579   2.0066   0.2968   2.2800   0.4655   1.8192   0.3854   14.991   1.5524   13.404   1.4375 1.586965 2.115752 
1 1 1    8    3   63 o   22.274   0.6896   4.9773   0.3037   5.1266   0.4691   4.8696   0.3985   22.549   1.0401   21.998   0.9057 0.5505047 1.379135 
1 1 1    8    3   64 o   7.4404   1.6202   0.6187   0.2917   0.0305   0.5467   0.8528   0.3449   5.9733   2.5596   8.9075   1.9870 -2.934103 3.240336 
1 1 1    8    3   65 o   20.107   0.6133   4.1293   0.2420   3.7876   0.3711   4.3822   0.3193   19.354   0.9586   20.860   0.7652 -1.505417 1.226557 
1 1 1    8    3   66 o   8.2503   1.4843   0.7489   0.2332   0.7337   0.4192   0.7557   0.2806   8.1315   2.4088   8.3690   1.7350 -0.2375021 2.968607 
1 1 1    8    3   67 o   15.983   0.6870   2.7047   0.2060   2.2562   0.3409   2.9626   0.2585   14.843   1.1482   17.123   0.7547 -2.280337 1.374059 
1 1 1    8    3   68 o   4.2822   1.3084   0.0163   0.1971   0.0003   0.3348   0.0248   0.2438   4.5420   1.9755   4.0224   1.7160 0.5196929 2.616742 
1 1 1    8    3   69 o   7.1266   1.4436   0.4755   0.2021   0.9342   0.3957   0.3134   0.2352   8.8448   2.2347   5.4083   1.8282 3.436558 2.887213 
1 1 1    8    3   70 o   13.197   0.7405   1.8050   0.1588   1.8327   0.3457   1.7976   0.1788   13.102   1.3194   13.291   0.6727 -0.1890650 1.481021 
1 1 1    8    3   71 o   9.9524   0.8568   1.0648   0.1229   1.0536   0.3066   1.0669   0.1341   9.6835   1.5830   10.221   0.6560 -0.5378408 1.713572 
1 1 1    8    3   72 o   3.9728   1.1292   0.1317   0.1201   0.0679   0.2750   0.1468   0.1335   4.1399   1.7954   3.8058   1.3701 0.3340392 2.258437 
1 1 1    8    3   73 o   3.3683   0.8864   0.1028   0.0893  -0.1067   0.1764   0.1750   0.1036   2.7975   1.3015   3.9390   1.2036 -1.141516 1.772724 
1 1 1    8    3   74 o   10.780   0.3915   1.2380   0.0692   1.1231   0.1449   1.2719   0.0787   10.350   0.6998   11.210   0.3512 -0.8595943 0.7829366 
1 1 1    8    3   75 o   2.8445   0.8327   0.0573   0.0764   0.0476   0.1223   0.0636   0.0980   2.8801   1.2214   2.8089   1.1322 0.7116985E-01 1.665458 
1 1 1    8    3   76 o   4.5990   0.8328   0.2381   0.0689   0.2985   0.1400   0.2189   0.0791   4.8177   1.3810   4.3802   0.9311 0.4375467 1.665583 
1 1 1    8    3   77 o   7.0319   0.3842   0.5208   0.0510   0.4861   0.0862   0.5395   0.0632   6.8043   0.6332   7.2595   0.4354 -0.4552722 0.7684770 
1 1 1    8    3   78 o   4.3418   0.7509   0.2224   0.0647   0.2116   0.0922   0.2328   0.0909   4.2224   1.0859   4.4612   1.0374 -0.2387772 1.501736 
1 1 1    8    3   79 o   3.8427   0.6498   0.1764   0.0530   0.0926   0.0812   0.2386   0.0700   2.9592   1.0681   4.7263   0.7403 -1.767053 1.299556 
1 1 1    8    3   80 o   6.2481   0.4061   0.4185   0.0485   0.3572   0.0774   0.4581   0.0622   5.8177   0.6655   6.6784   0.4656 -0.8607688 0.8121959 
1 1 1    8    3   81 o   4.9985   0.4595   0.2715   0.0440   0.2234   0.0687   0.3050   0.0573   4.5679   0.7522   5.4291   0.5279 -0.8612275 0.9190057 
1 1 1    8    3   82 o   2.1888   0.6652   0.0103   0.0524   0.0122   0.0712   0.0081   0.0773   2.1670   0.9261   2.2106   0.9552 -0.4355502E-01 1.330460 
1 1 1    8    4    0 o  779.669   4.0044  6081.46   88.296  6081.46   88.296  6081.46   88.296  779.669   5.6631  779.669   5.6631 0.000000 0.000000 
1 1 1    8    4    1 o   68.946   1.7629   47.574   2.4290   45.855   3.4541   49.255   3.4165   67.713   2.5506   70.179   2.4342 -2.465843 3.525724 
1 1 1    8    4    2 o  694.627   3.7536  4825.42   52.125  4894.69   75.019  4760.75   72.479  699.441   5.3628  689.813   5.2535 9.628479 7.507262 
1 1 1    8    4    3 o  261.910   1.6337  685.717   8.5532  695.257   12.335  676.880   11.871  263.664   2.3391  260.157   2.2814 3.507263 3.267464 
1 1 1    8    4    4 o  568.705   3.2751  3235.43   37.249  3214.39   52.371  3256.97   52.991  566.835   4.6196  570.576   4.6437 -3.741211 6.550129 
1 1 1    8    4    5 o  469.934   2.7420  2208.71   25.766  2227.91   36.860  2190.36   36.031  471.929   3.9053  467.938   3.8500 3.991638 5.483933 
1 1 1    8    4    6 o  167.941   1.7402  281.540   5.6376  284.132   9.3150  280.042   7.0818  168.547   2.7633  167.336   2.1161 1.211212 3.480463 
1 1 1    8    4    7 o  260.670   2.4786  680.905   12.839  690.855   17.278  668.636   19.186  262.805   3.2873  258.534   3.7105 4.270447 4.957205 
1 1 1    8    4    8 o  210.934   1.8646  445.039   7.8654  443.663   11.204  446.377   11.045  210.613   2.6598  211.256   2.6140 -0.6437225 3.729290 
1 1 1    8    4    9 o  261.229   1.7000  682.505   8.8809  681.308   12.474  683.735   12.647  260.997   2.3897  261.461   2.4185 -0.4638977 3.399945 
1 1 1    8    4   10 o  311.276   2.3728  968.872   14.766  956.641   20.542  981.948   21.240  309.246   3.3212  313.307   3.3896 -4.061523 4.745533 
1 1 1    8    4   11 o  166.310   1.6035  276.465   5.3313  271.088   7.4103  282.234   7.6760  164.635   2.2505  167.985   2.2847 -3.350189 3.206996 
1 1 1    8    4   12 o  470.651   2.5965  2216.00   24.441  2216.85   34.512  2215.15   34.618  470.741   3.6657  470.560   3.6784 0.1809387 5.193074 
1 1 1    8    4   13 o  496.749   2.7245  2468.66   27.068  2470.97   38.255  2466.35   38.303  496.982   3.8488  496.517   3.8572 0.4652100 5.448940 
1 1 1    8    4   14 o  282.875   1.8108  798.879   10.151  810.856   15.491  789.866   13.438  284.726   2.7203  281.023   2.3909 3.702820 3.621667 
1 1 1    8    4   15 o  325.785   1.7967  1061.16   11.703  1047.54   16.305  1075.64   16.807  323.629   2.5191  327.941   2.5625 -4.311340 3.593351 
1 1 1    8    4   16 o  448.423   2.2659  2011.23   20.320  2001.45   28.569  2021.24   28.908  447.320   3.1934  449.526   3.2154 -2.206024 4.531751 
1 1 1    8    4   17 o  506.554   2.5304  2566.68   25.636  2569.24   36.320  2564.14   36.189  506.805   3.5833  506.302   3.5739 0.5032349 5.060871 
1 1 1    8    4   18 o  291.692   1.7820  851.345   10.382  858.929   14.344  843.002   15.045  293.057   2.4472  290.326   2.5911 2.731750 3.564094 
1 1 1    8    4   19 o  348.639   1.8503  1215.77   12.892  1218.84   17.892  1212.45   18.591  349.098   2.5626  348.180   2.6697 0.9179382 3.700605 
1 1 1    8    4   20 o  339.493   1.7711  1152.29   12.023  1168.98   17.240  1136.48   16.775  341.885   2.5213  337.100   2.4881 4.785461 3.542256 
1 1 1    8    4   21 o  263.296   1.5231  693.814   7.9935  699.788   10.891  686.836   11.769  264.526   2.0585  262.065   2.2455 2.460968 3.046281 
1 1 1    8    4   22 o  285.148   1.7237  812.166   9.5941  808.588   12.282  817.770   15.368  284.346   2.1596  285.950   2.6871 -1.603973 3.447389 
1 1 1    8    4   23 o  355.154   1.8302  1261.41   13.000  1254.58   18.277  1268.41   18.494  354.181   2.5802  356.127   2.5965 -1.946014 3.660478 
1 1 1    8    4   24 o  342.116   1.8547  1171.72   12.667  1191.88   17.487  1149.47   18.375  345.216   2.5328  339.016   2.7100 6.200043 3.709305 
1 1 1    8    4   25 f  533.722   2.7698  2848.79   29.439  2857.21   43.739  2841.81   39.805  534.435   4.0921  533.009   3.7340 1.426208 5.539655 
1 1 1    8    4   26 o  267.388   1.5254  714.936   8.1547  711.076   11.373  719.021   11.699  266.646   2.1326  268.131   2.1816 -1.484711 3.050777 
1 1 1    8    4   27 o  378.731   2.2031  1429.26   16.362  1407.60   21.076  1462.12   25.957  375.142   2.8090  382.321   3.3947 -7.178772 4.406177 
1 1 1    8    4   28 o  426.095   2.3614  1815.76   20.121  1835.58   28.756  1796.74   28.163  428.372   3.3565  423.817   3.3226 4.554565 4.722854 
1 1 1    8    4   29 f  451.187   2.7660  2036.01   24.954  2062.58   35.733  2010.72   34.864  454.059   3.9348  448.316   3.8884 5.742920 5.531938 
1 1 1    8    4   30 f  207.673   1.7474  430.769   7.2401  439.550   10.661  423.251   9.8636  209.634   2.5428  205.713   2.3974 3.921204 3.494735 
1 1 1    8    4   31 o  134.603   1.4389  181.177   3.8392  180.995   5.0991  181.415   5.8335  134.526   1.8952  134.680   2.1657 -0.1534424 2.877868 
1 1 1    8    4   32 o  229.952   1.8254  528.286   8.3529  535.143   12.491  522.740   11.234  231.297   2.7001  228.607   2.4571 2.690216 3.650792 
1 1 1    8    4   33 o  157.521   1.6631  246.776   5.0742  242.635   6.3950  253.814   8.3372  155.752   2.0529  159.290   2.6170 -3.537628 3.326152 
1 1 1    8    4   34 o   73.123   1.5665   53.485   2.2832   53.500   3.1040   53.467   3.3701   73.135   2.1221   73.111   2.3048 0.2407837E-01 3.132976 
1 1 1    8    4   35 o   82.280   1.4868   68.408   2.3731   70.721   3.0375   64.785   3.8019   84.086   1.8062   80.474   2.3622 3.612556 2.973586 
1 1 1    8    4   36 o  140.156   1.3572  196.316   3.7963  193.792   5.1865  199.229   5.5717  139.188   1.8631  141.124   1.9740 -1.936340 2.714433 
1 1 1    8    4   37 o   94.023   1.2899   88.443   2.4249   87.963   3.4646   88.903   3.3953   93.773   1.8473   94.273   1.8008 -0.5005493 2.579790 
1 1 1    8    4   38 o  145.169   1.0952  210.467   3.1763  217.757   4.6243  203.956   4.3703  147.545   1.5671  142.794   1.5303 4.751114 2.190321 
1 1 1    8    4   39 o  258.934   1.6098  671.199   8.3249  675.646   11.492  666.288   12.077  259.842   2.2112  258.026   2.3402 1.816376 3.219666 
1 1 1    8    4   40 o  176.386   1.2253  311.483   4.3115  314.341   5.9041  308.219   6.3110  177.256   1.6654  175.515   1.7979 1.741226 2.450694 
1 1 1    8    4   41 o  146.877   1.0534  215.790   3.0919  215.061   4.2837  216.583   4.4672  146.619   1.4608  147.135   1.5180 -0.5156403 2.106765 
1 1 1    8    4   42 o  186.988   1.2704  349.901   4.7509  351.720   6.7497  348.115   6.6883  187.469   1.8002  186.507   1.7931 0.9626007 2.540832 
1 1 1    8    4   43 o   45.972   1.2349   20.910   1.1230   19.624   1.4658   22.737   1.7474   44.282   1.6551   47.661   1.8331 -3.379570 2.469774 
1 1 1    8    4   44 o  121.159   1.0114  147.012   2.4483  143.692   3.5199  150.123   3.4075  119.831   1.4687  122.488   1.3910 -2.656471 2.022835 
1 1 1    8    4   45 o   95.111   0.8485   90.618   1.6115   92.899   2.2352   88.149   2.3256   96.361   1.1598   93.862   1.2388 2.498993 1.697023 
1 1 1    8    4   46 o   52.740   0.9513   27.860   0.9918   27.993   1.3087   27.680   1.5202   52.892   1.2372   52.589   1.4453 0.3029099 1.902519 
1 1 1    8    4   47 o  149.986   1.0345  224.963   3.0981  221.598   4.2486  228.784   4.5275  148.792   1.4277  151.179   1.4974 -2.386200 2.068933 
1 1 1    8    4   48 o   54.859   0.8920   30.094   0.9634   29.973   1.2549   30.269   1.5034   54.729   1.1465   54.990   1.3669 -0.2611732 1.784078 
1 1 1    8    4   49 o   67.998   0.8091   46.280   1.0951   46.340   1.4789   46.208   1.6296   68.049   1.0866   67.947   1.1992 0.1017075 1.618273 
1 1 1    8    4   50 o   66.675   0.7541   44.371   0.9846   43.914   1.2663   45.070   1.5657   66.247   0.9558   67.103   1.1666 -0.8562469 1.508152 
1 1 1    8    4   51 o   38.737   1.0226   15.432   0.7211   16.051   0.8670   14.043   1.2989   40.045   1.0826   37.429   1.7351 2.616009 2.045173 
1 1 1    8    4   52 o   38.498   0.9240   14.874   0.7058   15.091   0.9446   14.600   1.0620   38.820   1.2166   38.176   1.3909 0.6442947 1.847930 
1 1 1    8    4   53 o   55.266   0.6885   30.570   0.7609   30.770   1.0887   30.379   1.0638   55.442   0.9818   55.089   0.9655 0.3522987 1.377021 
1 1 1    8    4   54 o   66.520   0.6416   44.294   0.8536   44.290   1.2114   44.297   1.2029   66.517   0.9106   66.522   0.9041 -0.5706787E-02 1.283195 
1 1 1    8    4   55 o   28.548   0.8908   8.2341   0.5027   7.6862   0.7564   8.6674   0.6727   27.684   1.3661   29.411   1.1436 -1.726662 1.781634 
1 1 1    8    4   56 o   65.476   0.5767   42.841   0.7538   44.161   1.1066   41.699   1.0297   66.413   0.8331   64.539   0.7977 1.874458 1.153467 
1 1 1    8    4   57 o   79.381   0.5829   63.114   0.9252   62.702   1.3193   63.512   1.2977   79.125   0.8337   79.637   0.8148 -0.5122299 1.165716 
1 1 1    8    4   58 o   67.459   0.6181   45.296   0.8010   46.693   1.3432   44.526   0.9978   68.242   0.9841   66.676   0.7483 1.565300 1.236282 
1 1 1    8    4   59 o   43.954   0.5259   19.351   0.4594   19.377   0.6898   19.331   0.6158   43.976   0.7843   43.933   0.7009 0.4365158E-01 1.051807 
1 1 1    8    4   60 o   12.855   1.2798   1.6621   0.3270   1.7875   0.4965   1.5661   0.4346   13.274   1.8704   12.436   1.7473 0.8379946 2.559574 
1 1 1    8    4   61 o   9.2793   1.5840   0.8882   0.3022   1.3585   0.4516   0.5070   0.4066   11.364   2.0631   7.1949   2.4040 4.168801 3.167927 
1 1 1    8    4   62 o   17.094   0.9228   2.9448   0.3086   3.0023   0.4924   2.9076   0.3960   17.212   1.4303   16.976   1.1664 0.2359581 1.845615 
1 1 1    8    4   63 o   11.966   1.1927   1.4574   0.2769   1.4958   0.4521   1.4344   0.3503   12.060   1.8746   11.872   1.4752 0.1873760 2.385420 
1 1 1    8    4   64 o   16.565   0.7709   2.7835   0.2458   2.7499   0.4055   2.8029   0.3091   16.459   1.2319   16.671   0.9270 -0.2115917 1.541709 
1 1 1    8    4   65 f   8.7996   1.3227   0.8361   0.2211   0.7798   0.3689   0.8677   0.2763   8.4181   2.1757   9.1811   1.5048 -0.7629528 2.645368 
1 1 1    8    4   66 o   8.9782   1.1606   0.8176   0.2005   1.0460   0.3259   0.6785   0.2543   10.023   1.6258   7.9331   1.6567 2.090192 2.321184 
1 1 1    8    4   67 o   12.894   0.7972   1.7815   0.1909   1.4658   0.3202   1.9556   0.2377   11.901   1.3452   13.886   0.8560 -1.985515 1.594406 
1 1 1    8    4   68 o   6.5660   1.1888   0.5096   0.1614   0.2878   0.2884   0.6106   0.1947   5.4714   2.0094   7.6607   1.2708 -2.189303 2.377548 
1 1 1    8    4   69 o   6.2254   1.1864   0.4413   0.1454   0.4091   0.2581   0.4562   0.1759   6.0142   1.9118   6.4366   1.4054 -0.4223561 2.372790 
1 1 1    8    4   70 o   12.851   0.5526   1.7863   0.1277   1.4645   0.2265   1.9362   0.1546   11.878   0.9534   13.825   0.5591 -1.946590 1.105278 
1 1 1    8    4   71 o   10.595   0.5734   1.1337   0.1144   1.2432   0.2023   1.0822   0.1387   10.908   0.9274   10.282   0.6745 0.6261997 1.146747 
1 1 1    8    4   72 o   5.4091   0.9585   0.3404   0.0991   0.3208   0.1762   0.3495   0.1198   5.1978   1.5663   5.6205   1.1051 -0.4226704 1.916967 
1 1 1    8    4   73 f   3.8796   0.9727   0.1572   0.0904   0.1951   0.1579   0.1387   0.1103   4.1662   1.4909   3.5930   1.2499 0.5731311 1.945456 
1 1 1    8    4   74 o   6.4534   0.7488   0.4797   0.0804   0.4497   0.1574   0.4903   0.0934   6.0733   1.3324   6.8336   0.6837 -0.7602429 1.497595 
1 1 1    8    4   75 o   6.5849   0.6435   0.4734   0.0801   0.4940   0.1381   0.4629   0.0984   6.5918   1.0475   6.5780   0.7478 0.1384115E-01 1.287075 
1 1 1    8    4   76 o   2.2643   0.7358  -0.0413   0.0701  -0.0169   0.1258  -0.0523   0.0845   2.5743   1.1597   1.9543   0.9059 0.6200079 1.471557 
1 1 1    8    4   77 o   2.8135   0.8254   0.0499   0.0724   0.0814   0.1260   0.0344   0.0884   3.1119   1.2727   2.5150   1.0512 0.5969119 1.650702 
1 1 1    8    4   78 o   3.2236   0.7495   0.1182   0.0519   0.1001   0.1082   0.1236   0.0592   3.1479   1.2130   3.2993   0.8807 -0.1513989 1.498996 
1 1 1    8    4   79 o   3.4809   0.7988   0.1322   0.0639   0.1965   0.1015   0.0898   0.0823   4.0250   1.1829   2.9368   1.0740 1.088229 1.597689 
1 1 1    8    4   80 o   3.0715   0.7037   0.1017   0.0561   0.0178   0.0855   0.1650   0.0742   2.3690   1.0135   3.7739   0.9765 -1.404814 1.407378 
1 1 1    8    4   81 o   2.6562   0.6625   0.0641   0.0501  -0.0140   0.0774   0.1203   0.0658   2.0685   0.9215   3.2439   0.9521 -1.175401 1.324988 
1 1 1    8    5    0 o  301.684   2.0265  910.469   17.288  910.469   17.288  910.469   17.288  301.684   2.8659  301.684   2.8659 0.000000 0.000000 
1 1 1    8    5    1 o  536.235   4.4230  2877.66   47.118  2883.89   70.886  2872.73   63.067  536.725   6.6036  535.746   5.8859 0.9792480 8.845949 
1 1 1    8    5    2 o  178.469   1.8723  317.094   6.6354  330.477   10.086  306.881   8.8106  181.772   2.7743  175.166   2.5149 6.606216 3.744529 
1 1 1    8    5    3 o  619.995   4.0299  3844.17   49.934  3923.19   72.275  3772.00   69.067  626.080   5.7720  613.911   5.6252 12.16907 8.059743 
1 1 1    8    5    4 o  603.096   3.5717  3639.65   43.015  3641.88   62.610  3637.66   59.197  603.259   5.1893  602.933   4.9091 0.3264771 7.143380 
1 1 1    8    5    5 o  415.101   2.6180  1723.75   21.734  1726.62   30.759  1720.89   30.715  415.446   3.7020  414.756   3.7028 0.6899109 5.235944 
1 1 1    8    5    6 o  348.941   2.2631  1217.58   15.790  1235.59   22.617  1200.46   22.055  351.456   3.2177  346.426   3.1833 5.030548 4.526214 
1 1 1    8    5    7 o  143.042   1.4907  204.647   4.2641  208.621   6.0372  200.690   6.0236  144.428   2.0900  141.656   2.1262 2.772507 2.981399 
1 1 1    8    5    8 o  231.434   1.6999  535.708   7.8674  535.506   11.034  535.916   11.221  231.391   2.3843  231.478   2.4237 -0.8784485E-01 3.399870 
1 1 1    8    5    9 o  374.735   2.2586  1402.91   16.908  1370.34   23.250  1439.45   24.632  370.128   3.1408  379.342   3.2467 -9.214539 4.517269 
1 1 1    8    5   10 o  201.806   1.4264  407.007   5.7538  415.968   8.3055  398.737   7.9786  203.941   2.0362  199.672   1.9979 4.268356 2.852723 
1 1 1    8    5   11 o  436.939   2.3812  1910.24   20.804  1880.40   29.596  1939.39   29.249  433.563   3.4131  440.314   3.3213 -6.751373 4.762394 
1 1 1    8    5   12 f   76.762   1.5488   58.928   2.3706   65.214   3.3980   52.967   3.3090   80.750   2.1040   72.773   2.2735 7.976707 3.097669 
1 1 1    8    5   13 o  212.904   1.3822  453.333   5.8854  455.164   8.3156  451.495   8.3310  213.335   1.9490  212.473   1.9605 0.8617401 2.764397 
1 1 1    8    5   14 o  192.870   1.2718  371.524   4.9018  383.838   7.1131  360.388   6.7644  195.910   1.8154  189.831   1.7817 6.078369 2.543645 
1 1 1    8    5   15 o  290.277   1.5868  842.712   9.2124  843.771   13.012  841.647   13.045  290.460   2.2398  290.094   2.2484 0.3659668 3.173680 
1 1 1    8    5   16 o  277.745   1.6336  771.643   9.0693  767.480   13.035  775.550   12.627  277.018   2.3527  278.472   2.2671 -1.453613 3.267274 
1 1 1    8    5   17 o  1053.95   5.5009 11118.75  115.795 11164.40  168.377 11077.79  159.501  1055.97   7.9726  1051.93   7.5813 4.042969 11.00179 
1 1 1    8    5   18 f   93.276   1.6526   86.252   3.0468   82.343   3.9760   91.812   4.7422   90.739   2.1909   95.814   2.4747 -5.074547 3.305149 
1 1 1    8    5   19 o  513.020   2.5600  2632.44   26.267  2639.60   37.222  2625.35   37.072  513.714   3.6228  512.326   3.6180 1.387939 5.120080 
1 1 1    8    5   20 o  680.004   3.3420  4625.62   45.451  4641.75   64.498  4609.72   64.058  681.181   4.7343  678.827   4.7183 2.353394 6.684008 
1 1 1    8    5   21 o  511.388   2.8980  2614.17   29.256  2626.51   45.210  2605.28   38.373  512.414   4.4115  510.361   3.7594 2.053101 5.796083 
1 1 1    8    5   22 o  221.122   1.8087  489.234   7.9766  492.129   10.898  485.893   11.706  221.829   2.4564  220.417   2.6555 1.411911 3.617446 
1 1 1    8    5   23 o  164.661   1.7284  270.611   5.6705  277.239   8.4368  265.150   7.6583  166.495   2.5336  162.826   2.3517 3.669312 3.456839 
1 1 1    8    5   24 o  238.060   1.7463  566.204   8.3088  551.593   11.492  582.206   12.027  234.846   2.4468  241.274   2.4924 -6.428452 3.492630 
1 1 1    8    5   25 o  322.884   1.8572  1042.52   11.991  1051.30   17.166  1034.15   16.756  324.211   2.6474  321.557   2.6054 2.653656 3.714378 
1 1 1    8    5   26 o  307.570   2.3559  944.871   14.262  954.054   22.291  938.507   18.558  308.826   3.6090  306.315   3.0292 2.511505 4.711728 
1 1 1    8    5   27 o  278.318   1.8143  773.878   10.055  783.817   14.980  765.729   13.565  279.941   2.6755  276.696   2.4512 3.244720 3.628633 
1 1 1    8    5   28 o  175.836   1.2771  309.144   4.4889  307.229   6.2407  311.197   6.4616  175.272   1.7803  176.400   1.8315 -1.127609 2.554201 
1 1 1    8    5   29 o  266.724   1.6296  711.588   8.6912  708.341   12.404  714.720   12.182  266.125   2.3305  267.322   2.2784 -1.196503 3.259207 
1 1 1    8    5   30 f   82.479   2.2157   68.623   3.4955   70.073   4.3728   66.057   5.8177   83.700   2.6122   81.258   3.5797 2.442093 4.431479 
1 1 1    8    5   31 o  230.736   1.5529  532.382   7.1643  527.792   10.005  537.213   10.264  229.716   2.1776  231.757   2.2144 -2.040405 3.105726 
1 1 1    8    5   32 o   84.247   1.6379   71.035   2.7542   71.711   3.7871   70.277   4.0127   84.673   2.2363   83.820   2.3936 0.8521805 3.275747 
1 1 1    8    5   33 o  520.764   3.1859  2712.28   32.864  2696.81   43.506  2732.85   50.153  519.072   4.1908  522.455   4.7997 -3.383362 6.371830 
1 1 1    8    5   34 o  244.029   1.8044  596.520   8.7062  600.988   11.502  590.525   13.323  245.108   2.3463  242.950   2.7419 2.158234 3.608736 
1 1 1    8    5   35 o  139.062   1.5033  193.673   4.0643  194.391   5.1777  192.521   6.5602  139.404   1.8571  138.721   2.3645 0.6839905 3.006613 
1 1 1    8    5   36 f  140.028   1.3149  196.460   3.6521  198.681   4.8776  193.625   5.5096  140.934   1.7305  139.123   1.9801 1.810974 2.629726 
1 1 1    8    5   37 o  132.582   1.1420  175.880   3.0216  176.635   4.1438  175.023   4.4153  132.887   1.5592  132.276   1.6690 0.6104736 2.283953 
1 1 1    8    5   38 o   46.965   1.6861   21.882   1.5604   21.016   2.0220   23.157   2.4537   45.828   2.2060   48.101   2.5506 -2.272781 3.372262 
1 1 1    8    5   39 o   42.871   1.8256   18.539   1.5389   19.239   2.0224   17.576   2.3719   43.844   2.3063   41.898   2.8305 1.945663 3.651172 
1 1 1    8    5   40 o  105.172   1.0293  110.424   2.1544  108.445   2.8944  112.884   3.2262  104.119   1.3899  106.225   1.5186 -2.105797 2.058633 
1 1 1    8    5   41 o  110.802   0.9883  122.807   2.1830  122.622   2.9695  123.024   3.2202  110.713   1.3411  110.891   1.4519 -0.1774292 1.976518 
1 1 1    8    5   42 o   72.123   1.0776   52.191   1.5265   52.819   1.9864   51.285   2.3855   72.659   1.3669   71.588   1.6662 1.071335 2.155121 
1 1 1    8    5   43 o  195.520   1.2281  382.529   4.8000  379.794   6.6754  385.457   6.9069  194.798   1.7134  196.241   1.7598 -1.442261 2.456143 
1 1 1    8    5   44 o   74.240   1.0645   55.048   1.5653   55.933   2.3937   54.387   2.0691   74.757   1.6010   73.723   1.4033 1.033485 2.128910 
1 1 1    8    5   45 o   48.827   1.2722   23.802   1.2034   23.597   1.5202   24.146   1.9697   48.553   1.5655   49.100   2.0058 -0.5471954 2.544399 
1 1 1    8    5   46 o   62.440   0.9894   38.946   1.2204   38.549   1.6015   39.496   1.8849   62.065   1.2902   62.815   1.5003 -0.7495308 1.978777 
1 1 1    8    5   47 o  148.473   1.0370  220.488   3.0738  217.693   4.2123  223.673   4.4956  147.471   1.4282  149.475   1.5038 -2.003769 2.073905 
1 1 1    8    5   48 o   63.355   0.8798   40.329   1.1006   41.201   1.4541   39.161   1.6842   64.164   1.1331   62.546   1.3463 1.618076 1.759692 
1 1 1    8    5   49 o   47.850   0.9525   22.915   0.8959   22.881   1.1636   22.964   1.4037   47.812   1.2169   47.888   1.4657 -0.7575226E-01 1.904991 
1 1 1    8    5   50 o   85.602   0.7418   73.319   1.2695   72.754   1.7670   73.921   1.8251   85.262   1.0362   85.942   1.0618 -0.6797791 1.483676 
1 1 1    8    5   51 o   27.104   1.1782   7.5274   0.6072   7.9414   0.7620   6.8071   1.0051   28.158   1.3530   26.049   1.9292 2.109436 2.356330 
1 1 1    8    5   52 o   9.5548   2.2084   0.6348   0.5225   0.0616   0.6628   1.5759   0.8493   6.8226   2.8662   12.287   3.3605 -5.464444 4.416767 
1 1 1    8    5   53 o   88.097   0.6477   77.693   1.1410   78.045   1.5987   77.327   1.6290   88.301   0.9052   87.893   0.9267 0.4089355 1.295459 
1 1 1    8    5   54 o   28.287   0.8570   7.9949   0.4842   7.5152   0.6653   8.5351   0.7059   27.387   1.2146   29.186   1.2094 -1.799452 1.713984 
1 1 1    8    5   55 o   48.402   0.5652   23.449   0.5470   23.332   0.7652   23.573   0.7823   48.278   0.7925   48.526   0.8061 -0.2477989 1.130424 
1 1 1    8    5   56 o   54.239   0.5361   29.451   0.5813   28.397   0.8187   30.523   0.8256   53.260   0.7686   55.219   0.7476 -1.959274 1.072179 
1 1 1    8    5   57 o   42.913   0.6352   18.577   0.5278   17.936   0.8540   18.973   0.6713   42.299   1.0095   43.527   0.7712 -1.227970 1.270334 
1 1 1    8    5   58 o   28.144   0.6325   7.9410   0.3560   7.8283   0.5059   8.0516   0.5010   27.946   0.9052   28.343   0.8838 -0.3972797 1.265099 
1 1 1    8    5   59 o   8.0038   1.7432   0.6505   0.3086   0.7600   0.4405   0.5450   0.4324   8.5292   2.4515   7.4783   2.4791 1.050924 3.486498 
1 1 1    8    5   60 o   30.046   0.6172   9.0745   0.3606   9.1256   0.4598   8.9928   0.5812   30.168   0.7620   29.923   0.9711 0.2451591 1.234397 
1 1 1    8    5   61 o   46.515   0.4509   21.597   0.4142   21.146   0.5418   22.231   0.6425   45.940   0.5897   47.089   0.6823 -1.148624 0.9017712 
1 1 1    8    5   62 o   7.8480   1.3940   0.6489   0.2184   0.5596   0.2936   0.7597   0.3269   7.2588   1.9716   8.4372   1.9711 -1.178421 2.787934 
1 1 1    8    5   63 o   8.5638   1.1843   0.7740   0.1955   0.7447   0.2701   0.8063   0.2832   8.3916   1.6685   8.7361   1.6811 -0.3444691 2.368501 
1 1 1    8    5   64 o   25.299   0.3755   6.4207   0.1895   6.4247   0.2590   6.4161   0.2780   25.311   0.5117   25.288   0.5498 0.2256775E-01 0.7510530 
1 1 1    8    5   65 o   25.112   0.2966   6.3341   0.1477   6.4228   0.1973   6.2209   0.2228   25.317   0.3896   24.907   0.4473 0.4093437 0.5931762 
1 1 1    8    5   66 o   10.663   0.6961   1.1872   0.1443   1.3758   0.1939   0.9536   0.2158   11.662   0.8315   9.6643   1.1167 1.997332 1.392295 
1 1 1    8    5   67 o   16.260   0.3807   2.6746   0.1230   2.8532   0.1689   2.4725   0.1797   16.848   0.5011   15.671   0.5732 1.176899 0.7613879 
1 1 1    8    5   68 o   6.4894   1.0901   0.4934   0.1383   0.3309   0.2445   0.5698   0.1677   5.5616   1.8643   7.4173   1.1302 -1.855703 2.180135 
1 1 1    8    5   69 o   7.7507   0.9454   0.7322   0.1266   0.4379   0.2160   0.8863   0.1563   6.2018   1.6939   9.2996   0.8402 -3.097777 1.890848 
1 1 1    8    5   70 o   15.042   0.3904   2.3766   0.1031   2.1158   0.1953   2.4775   0.1214   14.397   0.6782   15.687   0.3871 -1.289780 0.7808541 
1 1 1    8    5   71 o   5.8862   0.9031   0.4142   0.0997   0.2964   0.1739   0.4720   0.1217   5.0540   1.5626   6.7183   0.9061 -1.664271 1.806249 
1 1 1    8    5   72 o   20.190   0.2408   4.0493   0.0908   3.9482   0.1095   4.2710   0.1622   19.820   0.2763   20.560   0.3946 -0.7404041 0.4816862 
1 1 1    8    5   73 o   10.283   0.3702   1.0099   0.0553   1.1930   0.1447   0.9787   0.0598   10.713   0.6754   9.8537   0.3034 0.8590031 0.7403722 
1 1 1    8    5   74 o   4.5046   0.8439   0.2640   0.0755   0.1644   0.1604   0.2923   0.0855   3.8031   1.4746   5.2062   0.8212 -1.403075 1.687885 
1 1 1    8    5   75 o   2.7253   0.8248  -0.0013   0.0699   0.1299   0.1437  -0.0419   0.0801   3.5041   1.3863   1.9465   0.8942 1.557584 1.649698 
1 1 1    8    5   76 o   3.0594   0.8343   0.0928   0.0710   0.0745   0.1208   0.1025   0.0878   3.0371   1.2451   3.0817   1.1108 -0.4457593E-01 1.668588 
1 1 1    8    5   77 o   2.2896   0.6984  -0.0005   0.0620  -0.0781   0.0985   0.0504   0.0798   2.0178   0.9477   2.5615   1.0262 -0.5437045 1.396811 
1 1 1    8    5   78 o   2.2478   0.6666   0.0223   0.0506   0.0367   0.0654   0.0010   0.0797   2.3035   0.9264   2.1922   0.9587 0.1113565 1.333137 
1 1 1    8    5   79 o   2.0502   0.6537  -0.0239   0.0561  -0.0139   0.0869  -0.0311   0.0735   2.1863   0.9750   1.9141   0.8712 0.2721618 1.307485 
1 1 1    8    5   80 o   2.8076   0.7148   0.0796   0.0523   0.0521   0.0739   0.1073   0.0741   2.5252   0.9954   3.0900   1.0260 -0.5648422 1.429522 
1 1 1    8    5   81 o   2.5053   0.6851   0.0541   0.0492   0.0377   0.0744   0.0668   0.0655   2.4046   0.9800   2.6060   0.9577 -0.2014079 1.370197 
1 1 1    8    6    0 o  453.992   4.0314  2063.05   51.748  2063.05   51.748  2063.05   51.748  453.992   5.7013  453.992   5.7013 0.000000 0.000000 
1 1 1    8    6    1 o  209.114   1.9489  437.372   8.1506  439.336   11.567  435.436   11.487  209.580   2.7596  208.648   2.7527 0.9322052 3.897748 
1 1 1    8    6    2 o  265.786   2.6466  707.595   13.180  709.236   16.053  704.203   23.087  266.279   3.0143  265.294   4.3511 0.9850464 5.293256 
1 1 1    8    6    3 o  291.300   2.5203  848.909   14.677  850.076   20.464  847.673   21.061  291.507   3.5101  291.092   3.6175 0.4155884 5.040582 
1 1 1    8    6    4 o  240.268   2.3877  572.797   11.180  557.408   14.198  597.911   18.137  236.063   3.0072  244.472   3.7095 -8.408997 4.775310 
1 1 1    8    6    5 o  327.109   2.3053  1070.27   15.074  1068.01   20.980  1072.67   21.673  326.755   3.2104  327.464   3.3092 -0.7094116 4.610563 
1 1 1    8    6    6 o  481.895   2.7505  2322.73   26.470  2333.03   38.536  2313.53   36.422  482.901   3.9900  480.890   3.7869 2.011047 5.501018 
1 1 1    8    6    7 o  292.836   1.8831  855.836   11.006  830.742   14.999  885.107   16.199  288.197   2.6022  297.475   2.7228 -9.277740 3.766291 
1 1 1    8    6    8 o  432.917   2.3179  1873.45   20.059  1913.92   28.932  1836.01   27.834  437.414   3.3072  428.421   3.2484 8.992279 4.635704 
1 1 1    8    6    9 o  161.791   1.2565  261.500   4.0634  270.172   5.8722  253.531   5.6286  164.362   1.7864  159.219   1.7676 5.142166 2.513044 
1 1 1    8    6   10 o  325.011   1.8289  1056.47   11.888  1049.90   16.743  1063.16   16.882  323.992   2.5838  326.030   2.5890 -2.038574 3.657727 
1 1 1    8    6   11 o  185.398   1.3356  343.744   4.9523  339.047   6.9826  348.498   7.0247  184.123   1.8962  186.672   1.8816 -2.548645 2.671285 
1 1 1    8    6   12 o  174.747   1.5422  305.397   5.3899  304.372   7.6023  306.432   7.6427  174.452   2.1789  175.041   2.1831 -0.5893707 3.084409 
1 1 1    8    6   13 o  214.281   1.4947  458.736   6.3468  462.710   9.6725  455.731   8.4107  215.094   2.2484  213.469   1.9700 1.625214 2.989373 
1 1 1    8    6   14 o  585.882   3.0385  3433.51   35.599  3406.52   49.884  3461.53   50.819  583.537   4.2743  588.227   4.3197 -4.690430 6.076950 
1 1 1    8    6   15 o  309.031   2.3895  954.532   14.752  941.319   20.333  969.219   21.437  306.776   3.3140  311.286   3.4432 -4.510284 4.778946 
1 1 1    8    6   16 o  872.562   4.6998  7615.01   81.514  7662.97  122.421  7576.80  109.255  874.990   6.9956  870.133   6.2780 4.857300 9.399557 
1 1 1    8    6   17 o   42.163   2.8400   17.452   2.3564   16.069   3.0264   19.582   3.7552   40.081   3.7753   44.245   4.2436 -4.163937 5.679931 
1 1 1    8    6   18 o  586.365   3.2735  3439.11   38.338  3445.94   55.702  3432.97   52.847  586.913   4.7453  585.818   4.5106 1.095093 6.546998 
1 1 1    8    6   19 o  214.574   1.4667  460.521   6.2934  451.518   8.9139  469.469   8.8865  212.482   2.0976  216.665   2.0507 -4.183090 2.933480 
1 1 1    8    6   20 o  297.560   1.7365  884.540   10.203  879.477   13.385  891.562   15.764  296.547   2.2568  298.573   2.6399 -2.025970 3.473044 
1 1 1    8    6   21 o  211.820   1.2971  448.700   5.4950  448.091   7.7450  449.318   7.7976  211.676   1.8294  211.965   1.8394 -0.2895203 2.594249 
1 1 1    8    6   22 o  496.953   2.8310  2468.95   27.732  2462.03   36.248  2478.71   43.066  496.127   3.6530  497.780   4.3258 -1.652710 5.661941 
1 1 1    8    6   23 o  429.513   2.3853  1845.19   20.490  1855.13   29.087  1835.40   28.869  430.661   3.3770  428.365   3.3697 2.296082 4.770676 
1 1 1    8    6   24 o  299.474   1.7529  897.289   10.474  892.305   15.329  901.654   14.345  298.692   2.5661  300.255   2.3888 -1.563568 3.505890 
1 1 1    8    6   25 o  729.827   3.7335  5330.26   54.496  5330.72   76.999  5329.80   77.139  729.859   5.2749  729.795   5.2850 0.6402588E-01 7.466981 
1 1 1    8    6   26 o  298.296   1.7023  890.037   10.135  891.403   13.901  888.486   14.809  298.542   2.3281  298.050   2.4843 0.4919128 3.404642 
1 1 1    8    6   27 o  374.737   2.2306  1405.78   16.645  1392.39   24.655  1416.99   22.564  373.091   3.3041  376.383   2.9975 -3.292297 4.461194 
1 1 1    8    6   28 o  268.957   1.6465  723.748   8.8516  732.226   12.355  714.809   12.687  270.576   2.2832  267.337   2.3729 3.239105 3.292938 
1 1 1    8    6   29 o  257.642   1.6650  664.005   8.5781  658.599   12.223  669.253   12.041  256.608   2.3816  258.677   2.3275 -2.068329 3.330095 
1 1 1    8    6   30 o  189.452   1.2655  359.004   4.7935  357.166   6.8546  360.763   6.7059  188.977   1.8136  189.927   1.7654 -0.9499664 2.530967 
1 1 1    8    6   31 o   97.125   1.2905   94.307   2.5059   95.740   3.6015   92.961   3.4889   97.839   1.8405   96.410   1.8094 1.429893 2.580995 
1 1 1    8    6   32 o  157.617   1.3835  247.303   4.3177  240.544   5.6814  256.542   6.6430  155.082   1.8317  160.152   2.0740 -5.070190 2.767041 
1 1 1    8    6   33 o  162.031   1.5863  261.646   4.7859  259.973   5.7840  265.277   8.5225  161.221   1.7938  162.840   2.6168 -1.618851 3.172619 
1 1 1    8    6   34 o  293.380   1.8398  861.781   10.782  875.573   14.959  846.864   15.556  295.830   2.5282  290.931   2.6735 4.898682 3.679657 
1 1 1    8    6   35 o  354.397   2.0843  1256.79   14.770  1248.94   20.615  1265.06   21.170  353.263   2.9178  355.530   2.9773 -2.267456 4.168697 
1 1 1    8    6   36 o  154.608   1.6013  238.864   4.9457  245.126   7.2020  233.276   6.8036  156.522   2.3006  152.695   2.2279 3.827560 3.202537 
1 1 1    8    6   37 o   93.868   1.4110   87.026   2.4335   85.353   2.9004   91.002   4.4723   92.373   1.5699   95.364   2.3449 -2.990494 2.821908 
1 1 1    8    6   38 f  217.681   1.3444  474.159   5.8506  471.979   8.3872  476.225   8.1653  217.191   1.9308  218.170   1.8713 -0.9783478 2.688854 
1 1 1    8    6   39 o  282.902   1.5971  800.900   9.0342  795.678   12.626  806.379   12.933  281.959   2.2389  283.845   2.2781 -1.885437 3.194124 
1 1 1    8    6   40 o  119.464   1.0100  142.719   2.3897  142.374   3.1651  143.175   3.6447  119.300   1.3265  119.628   1.5233 -0.3282623 2.019943 
1 1 1    8    6   41 o   88.000   0.9212   77.537   1.6174   78.478   2.2202   76.473   2.3611   88.571   1.2533   87.429   1.3503 1.141556 1.842306 
1 1 1    8    6   42 o  138.942   0.9994  192.932   2.7705  190.048   3.7771  196.290   4.0760  137.822   1.3703  140.062   1.4551 -2.240189 1.998740 
1 1 1    8    6   43 o   64.079   0.9838   41.063   1.2504   40.912   1.6630   41.259   1.8965   63.946   1.3003   64.211   1.4768 -0.2653389 1.967678 
1 1 1    8    6   44 f   96.216   0.9215   93.087   1.7418   95.180   2.2742   90.117   2.7089   97.536   1.1658   94.895   1.4273 2.641281 1.842918 
1 1 1    8    6   45 o   52.973   1.0021   28.005   1.0358   27.724   1.3233   28.449   1.6642   52.636   1.2570   53.310   1.5609 -0.6740799 2.004102 
1 1 1    8    6   46 o  143.460   0.9456  205.821   2.7081  203.557   3.7076  208.410   3.9650  142.618   1.2998  144.302   1.3738 -1.683502 1.891299 
1 1 1    8    6   47 o  112.406   0.8187  126.323   1.8338  125.115   2.4834  127.772   2.7195  111.819   1.1105  112.993   1.2034 -1.174538 1.637459 
1 1 1    8    6   48 o   73.589   0.7579   54.306   1.1065   55.144   1.4805   53.245   1.6653   74.237   0.9971   72.941   1.1416 1.295929 1.515728 
1 1 1    8    6   49 o   73.892   0.7980   54.605   1.1786   53.510   1.6320   55.798   1.7039   73.120   1.1160   74.665   1.1410 -1.545013 1.596048 
1 1 1    8    6   50 o  110.195   0.8520  121.439   1.8722  119.939   2.5447  123.209   2.7643  109.459   1.1624  110.932   1.2459 -1.472984 1.703992 
1 1 1    8    6   51 o   20.385   1.4988   4.2296   0.5873   4.3935   0.7432   3.9570   0.9583   20.930   1.7755   19.839   2.4152 1.091597 2.997581 
1 1 1    8    6   52 o   82.376   0.6664   67.965   1.0964   68.750   1.5153   67.103   1.5883   82.878   0.9142   81.874   0.9700 1.003845 1.332889 
1 1 1    8    6   53 o   77.397   0.7365   60.145   1.1037   60.645   1.3987   59.322   1.7967   77.837   0.8985   76.957   1.1673 0.8799133 1.473053 
1 1 1    8    6   54 o   21.296   1.2299   4.5272   0.5096   4.4363   0.6466   4.6762   0.8282   21.026   1.5375   21.565   1.9202 -0.5397644 2.459886 
1 1 1    8    6   55 o   44.677   0.6120   19.972   0.5466   19.600   0.7582   20.376   0.7886   44.244   0.8569   45.110   0.8741 -0.8657913 1.224088 
1 1 1    8    6   56 o   65.010   0.6084   42.240   0.7805   41.799   1.0210   42.860   1.2107   64.610   0.7901   65.410   0.9254 -0.7997131 1.216871 
1 1 1    8    6   57 o   53.141   0.4863   28.267   0.5168   28.713   0.7394   27.841   0.7226   53.551   0.6904   52.732   0.6852 0.8193550 0.9726797 
1 1 1    8    6   58 o   47.116   0.4649   22.226   0.4380   22.635   0.6229   21.826   0.6161   47.545   0.6551   46.687   0.6598 0.8580093 0.9297470 
1 1 1    8    6   59 o   15.044   1.1291   2.2250   0.3283   2.0653   0.4081   2.5176   0.5525   14.315   1.4255   15.773   1.7514 -1.458545 2.258191 
1 1 1    8    6   60 o   21.640   0.6306   4.7020   0.2728   4.8433   0.3863   4.5614   0.3854   21.965   0.8794   21.314   0.9040 0.6512260 1.261230 
1 1 1    8    6   61 f   14.827   0.7858   2.2120   0.2325   2.1720   0.3171   2.2585   0.3419   14.685   1.0797   14.968   1.1420 -0.2834177 1.571543 
1 1 1    8    6   62 f   27.051   0.4082   7.3298   0.2207   7.1490   0.3060   7.5261   0.3188   26.704   0.5729   27.398   0.5817 -0.6942406 0.8164787 
1 1 1    8    6   63 o   25.201   0.3876   6.3034   0.1930   6.7751   0.3013   5.9755   0.2512   25.988   0.5797   24.415   0.5145 1.573788 0.7751111 
1 1 1    8    6   64 o   20.245   0.4159   4.1078   0.1679   4.0129   0.2280   4.2202   0.2483   19.993   0.5702   20.497   0.6056 -0.5046120 0.8317655 
1 1 1    8    6   65 o   24.254   0.2828   5.8404   0.1320   6.0993   0.2211   5.6972   0.1645   24.660   0.4484   23.848   0.3449 0.8124752 0.5656825 
1 1 1    8    6   66 o   12.953   0.5071   1.6939   0.1310   1.6995   0.1787   1.6875   0.1925   12.980   0.6885   12.925   0.7448 0.5502510E-01 1.014239 
1 1 1    8    6   67 o   16.042   0.3392   2.5991   0.1074   2.5063   0.1640   2.6690   0.1422   15.783   0.5195   16.302   0.4362 -0.5188761 0.6784005 
1 1 1    8    6   68 o   18.945   0.2298   3.5934   0.0869   3.7132   0.1277   3.4901   0.1186   19.237   0.3320   18.653   0.3179 0.5844536 0.4596455 
1 1 1    8    6   69 o   4.8598   0.9954   0.2598   0.1023   0.2861   0.1489   0.2362   0.1409   5.0743   1.4148   4.6454   1.4006 0.4289408 1.990799 
1 1 1    8    6   70 o   4.2223   1.0055   0.1879   0.1079   0.2691   0.1396   0.0676   0.1699   4.8873   1.3722   3.5573   1.4701 1.329954 2.011000 
1 1 1    8    6   71 o   8.4346   0.5990   0.7567   0.0986   0.6433   0.1487   0.8458   0.1319   7.8136   0.9514   9.0556   0.7280 -1.242002 1.198004 
1 1 1    8    6   72 o   17.987   0.2056   3.2765   0.0714   3.3415   0.0905   3.1691   0.1164   18.240   0.2481   17.734   0.3280 0.5057201 0.4112860 
1 1 1    8    6   73 o   3.3361   0.8996   0.1080   0.0840   0.1318   0.1167   0.0824   0.1210   3.5109   1.2794   3.1613   1.2649 0.3496537 1.799161 
1 1 1    8    6   74 o   2.9334   0.8922   0.0130   0.0909   0.1314   0.1584  -0.0451   0.1111   3.5639   1.4383   2.3030   1.0560 1.260885 1.784349 
1 1 1    8    6   75 o   2.4876   0.7941  -0.0558   0.0816   0.0642   0.1375  -0.1212   0.1015   3.0777   1.2997   1.8975   0.9127 1.180204 1.588143 
1 1 1    8    6   76 f   8.3269   0.3980   0.7341   0.0606   0.6853   0.1084   0.7562   0.0731   8.0540   0.6731   8.5998   0.4249 -0.5457878 0.7960285 
1 1 1    8    6   77 o   7.2652   0.3831   0.5504   0.0533   0.5349   0.0884   0.5593   0.0668   7.1454   0.6183   7.3850   0.4524 -0.2396312 0.7661082 
1 1 1    8    6   78 f   2.3193   0.7083   0.0117   0.0578   0.0202   0.0971   0.0070   0.0719   2.5025   1.0757   2.1362   0.9219 0.3663409 1.416693 
1 1 1    8    6   79 f   4.2721   0.6741   0.2106   0.0563   0.1828   0.0806   0.2370   0.0786   3.9555   1.0142   4.5887   0.8882 -0.6331215 1.348133 
1 1 1    8    6   80 o   4.2891   0.6133   0.2102   0.0509   0.1680   0.0771   0.2429   0.0678   3.7978   1.0005   4.7805   0.7095 -0.9826920 1.226528 
1 1 1    8    6   81 o   4.5569   0.4694   0.2176   0.0421   0.2273   0.0662   0.2111   0.0545   4.6217   0.7164   4.4921   0.6068 0.1295948 0.9388008 
1 1 1    8    7    0 o  423.466   2.6841  1794.04   32.142  1794.04   32.142  1794.04   32.142  423.466   3.7958  423.466   3.7958 0.000000 0.000000 
1 1 1    8    7    1 o  325.338   2.0409  1058.63   13.279  1048.74   18.684  1068.72   18.877  323.803   2.8851  326.873   2.8876 -3.070892 4.081890 
1 1 1    8    7    2 o  290.026   2.4249  841.984   12.954  842.838   15.545  840.041   23.434  290.286   2.6776  289.766   4.0437 0.5209045 4.849816 
1 1 1    8    7    3 o   90.820   1.6889   82.117   3.0601   90.331   4.4944   75.019   4.1781   95.035   2.3646   86.606   2.4121 8.428581 3.377844 
1 1 1    8    7    4 o  266.916   1.6978  711.000   9.0506  684.746   12.401  740.925   13.239  261.655   2.3697  272.176   2.4322 -10.52081 3.395685 
1 1 1    8    7    5 o  352.545   2.1192  1243.50   14.923  1236.94   21.622  1249.47   20.623  351.654   3.0743  353.435   2.9176 -1.781006 4.238339 
1 1 1    8    7    6 o  126.946   1.4973  161.196   3.8009  162.497   5.3370  159.856   5.4143  127.466   2.0935  126.426   2.1413 1.040382 2.994627 
1 1 1    8    7    7 f  795.606   4.2839  6336.37   68.165  6337.82   96.319  6334.91   96.482  795.698   6.0525  795.514   6.0641 0.1843872 8.567722 
1 1 1    8    7    8 o  384.419   2.5851  1479.32   19.486  1483.47   25.208  1473.16   30.717  385.103   3.2730  383.735   4.0023 1.367920 5.170187 
1 1 1    8    7    9 o  283.128   1.8873  802.053   10.667  806.695   14.671  796.847   15.538  283.999   2.5829  282.257   2.7524 1.742157 3.774565 
1 1 1    8    7   10 o  431.203   2.4220  1856.99   20.856  1809.94   28.583  1910.55   30.499  425.374   3.3598  437.032   3.4894 -11.65808 4.843960 
1 1 1    8    7   11 o  472.260   3.0891  2240.37   28.784  2289.76   37.962  2173.57   44.150  478.427   3.9673  466.093   4.7362 12.33392 6.178298 
1 1 1    8    7   12 o  673.930   3.6463  4544.31   49.145  4530.56   69.172  4558.33   69.836  672.902   5.1398  674.958   5.1733 -2.056030 7.292567 
1 1 1    8    7   13 o  449.963   2.5100  2025.16   22.588  2022.49   31.824  2027.88   32.065  449.664   3.5387  450.262   3.5607 -0.5978699 5.020072 
1 1 1    8    7   14 o  569.483   3.1091  3244.14   35.410  3263.65   50.296  3224.96   49.862  571.180   4.4028  567.785   4.3909 3.395325 6.218106 
1 1 1    8    7   15 o  442.740   2.4833  1959.47   21.864  1971.13   32.762  1950.11   29.358  443.921   3.6901  441.558   3.3243 2.362976 4.966666 
1 1 1    8    7   16 o  974.479   5.2359  9502.82  101.484  9486.28  136.489  9523.27  151.762  973.577   7.0097  975.381   7.7796 -1.803955 10.47178 
1 1 1    8    7   17 o  506.841   2.6537  2569.46   26.900  2572.50   38.044  2566.42   38.040  507.140   3.7508  506.541   3.7549 0.5994263 5.307343 
1 1 1    8    7   18 f  416.994   2.2835  1739.53   19.034  1725.82   27.300  1752.49   26.553  415.394   3.2860  418.594   3.1716 -3.199432 4.566989 
1 1 1    8    7   19 o  937.804   5.1542  8802.49   96.529  8801.74  132.931  8803.32  140.400  937.785   7.0875  937.824   7.4854 -0.3918457E-01 10.30844 
1 1 1    8    7   20 o  675.888   3.4753  4567.67   46.955  4646.83   67.675  4494.18   65.204  681.528   4.9649  670.247   4.8642 11.28131 6.950576 
1 1 1    8    7   21 o  345.094   1.9853  1190.70   13.698  1176.71   19.097  1205.53   19.660  343.007   2.7838  347.181   2.8313 -4.173462 3.970604 
1 1 1    8    7   22 o  611.806   3.0923  3743.16   37.778  3719.82   51.913  3769.44   55.081  609.786   4.2566  613.826   4.4867 -4.040222 6.184603 
1 1 1    8    7   23 o  372.655   2.3673  1389.10   17.643  1393.65   24.937  1384.53   24.966  373.267   3.3403  372.043   3.3553 1.223969 4.734529 
1 1 1    8    7   24 o  178.386   1.6555  318.700   5.8973  328.772   8.2022  307.922   8.4850  181.309   2.2619  175.464   2.4179 5.844940 3.310966 
1 1 1    8    7   25 o   75.384   1.5085   57.179   2.2603   61.482   3.1112   52.369   3.2894   78.406   1.9840   72.361   2.2729 6.044830 3.017038 
1 1 1    8    7   26 o  213.881   1.3309  457.823   5.6890  470.634   7.9738  444.541   8.1190  216.931   1.8379  210.831   1.9255 6.100159 2.661801 
1 1 1    8    7   27 f  421.856   2.1805  1779.48   18.371  1791.98   26.738  1768.30   25.285  423.256   3.1586  420.456   3.0068 2.800781 4.360938 
1 1 1    8    7   28 o  318.964   1.8676  1014.43   11.624  1003.37   14.847  1031.95   18.682  316.731   2.3438  321.196   2.9082 -4.464844 3.735160 
1 1 1    8    7   29 o  214.404   1.2701  459.744   5.4455  459.616   7.6372  459.876   7.7667  214.374   1.7813  214.434   1.8110 -0.6019592E-01 2.540187 
1 1 1    8    7   30 o  104.809   1.5977  109.116   3.3207  115.463   5.0931  104.424   4.3796  107.440   2.3702  102.178   2.1431 5.262672 3.195422 
1 1 1    8    7   31 o  185.745   1.2913  344.870   4.7916  341.164   6.6025  348.993   6.9647  184.692   1.7874  186.798   1.8642 -2.105881 2.582693 
1 1 1    8    7   32 o   98.798   1.4156   97.695   2.7862   96.902   4.1174   98.365   3.7843   98.427   2.0916   99.169   1.9080 -0.7425385 2.831124 
1 1 1    8    7   33 o  457.571   2.3306  2095.24   21.301  2093.34   29.388  2097.34   30.920  457.362   3.2128  457.780   3.3771 -0.4185181 4.661225 
1 1 1    8    7   34 o   97.146   1.2345   94.358   2.3969   99.215   3.4266   89.704   3.3540   99.593   1.7203   94.699   1.7709 4.894531 2.468915 
1 1 1    8    7   35 o  144.081   1.1462  207.589   3.2925  206.911   4.4794  208.386   4.8561  143.827   1.5572  144.335   1.6822 -0.5087280 2.292325 
1 1 1    8    7   36 o  246.204   1.4551  606.185   7.1602  599.406   9.9222  613.551   10.343  244.770   2.0268  247.638   2.0883 -2.867722 2.910177 
1 1 1    8    7   37 o  127.199   1.0515  161.971   2.6701  164.110   3.6811  159.596   3.8787  128.087   1.4370  126.311   1.5354 1.776344 2.102929 
1 1 1    8    7   38 o   79.219   1.1751   62.784   1.8590   62.813   2.7044   62.757   2.5595   79.236   1.7065   79.203   1.6158 0.3358459E-01 2.350133 
1 1 1    8    7   39 o  123.147   1.0720  151.712   2.6167  151.683   3.4759  151.749   3.9751  123.137   1.4114  123.157   1.6138 -0.1966095E-01 2.143960 
1 1 1    8    7   40 o  162.881   1.1109  265.308   3.6146  262.591   4.9814  268.330   5.2532  162.002   1.5374  163.759   1.6039 -1.756882 2.221780 
1 1 1    8    7   41 o   56.347   1.1793   31.836   1.3188   32.297   1.7664   31.255   1.9823   56.812   1.5546   55.882   1.7736 0.9291916 2.358529 
1 1 1    8    7   42 o  164.695   1.0691  271.240   3.5076  269.298   4.7464  273.576   5.2065  164.051   1.4466  165.339   1.5745 -1.288177 2.138162 
1 1 1    8    7   43 o   34.827   1.4526   12.025   1.0047   11.172   1.3288   13.162   1.5351   33.403   1.9891   36.251   2.1173 -2.848633 2.905103 
1 1 1    8    7   44 o  105.139   0.8554  110.422   1.7907  108.734   2.4126  112.493   2.6720  104.248   1.1572  106.029   1.2600 -1.781685 1.710748 
1 1 1    8    7   45 o  116.816   0.9088  136.535   2.1209  136.064   2.9288  137.055   3.0754  116.606   1.2558  117.026   1.3140 -0.4198532 1.817598 
1 1 1    8    7   46 o  133.980   0.9118  179.616   2.4419  178.640   3.3909  180.668   3.5193  133.603   1.2690  134.356   1.3097 -0.7528381 1.823658 
1 1 1    8    7   47 o   77.581   0.7701   60.146   1.1891   59.424   1.5997   61.039   1.7775   77.063   1.0379   78.098   1.1380 -1.035599 1.540235 
1 1 1    8    7   48 o   52.004   0.9296   27.085   0.9652   27.263   1.3291   26.887   1.4040   52.186   1.2735   51.822   1.3546 0.3638916 1.859219 
1 1 1    8    7   49 o   72.907   0.7465   53.221   1.0838   53.455   1.4680   52.941   1.6069   73.086   1.0043   72.728   1.1047 0.3575974 1.493017 
1 1 1    8    7   50 o   72.040   0.7166   52.089   1.0290   54.183   1.4167   49.751   1.4970   73.580   0.9627   70.500   1.0617 3.080032 1.433149 
1 1 1    8    7   51 o   67.281   0.6869   45.159   0.9185   44.029   1.2247   46.610   1.3884   66.326   0.9233   68.236   1.0174 -1.910484 1.373833 
1 1 1    8    7   52 o   99.148   0.7123   98.258   1.4079   96.531   1.9082  100.322   2.0858   98.197   0.9716  100.099   1.0419 -1.901947 1.424604 
1 1 1    8    7   53 o   19.006   1.3476   3.6587   0.4948   3.7455   0.6276   3.5161   0.8042   19.319   1.6243   18.694   2.1509 0.6259022 2.695291 
1 1 1    8    7   54 o  102.193   0.6585  104.511   1.3432  103.513   1.8379  105.654   1.9679  101.674   0.9038  102.711   0.9580 -1.037361 1.317067 
1 1 1    8    7   55 f   16.696   1.3770   2.8981   0.4370   3.1490   0.5539   2.4844   0.7112   17.705   1.5641   15.687   2.2668 2.017743 2.754089 
1 1 1    8    7   56 o   34.121   0.6556   11.580   0.4403   12.140   0.6939   11.202   0.5696   34.801   0.9969   33.441   0.8517 1.360390 1.311223 
1 1 1    8    7   57 f   44.275   0.5074   19.632   0.4493   19.650   0.6321   19.613   0.6388   44.296   0.7135   44.253   0.7217 0.4268265E-01 1.014834 
1 1 1    8    7   58 o   42.169   0.4809   17.810   0.4054   17.832   0.5652   17.787   0.5819   42.196   0.6697   42.141   0.6904 0.5521393E-01 0.9618674 
1 1 1    8    7   59 o   17.894   0.7918   3.2040   0.2818   3.7219   0.4133   2.7543   0.3852   19.243   1.0740   16.546   1.1639 2.696590 1.583689 
1 1 1    8    7   60 o   13.605   0.9136   1.8718   0.2480   2.0036   0.3483   1.7365   0.3531   14.097   1.2355   13.114   1.3462 0.9832029 1.827236 
1 1 1    8    7   61 o   20.384   0.5352   4.1734   0.2181   4.2889   0.3069   4.0555   0.3100   20.671   0.7423   20.097   0.7711 0.5735073 1.070330 
1 1 1    8    7   62 o   12.598   0.7882   1.6104   0.1977   1.7419   0.2757   1.4711   0.2838   13.138   1.0492   12.059   1.1765 1.078756 1.576389 
1 1 1    8    7   63 o   37.154   0.3127   13.813   0.2310   14.006   0.3468   13.659   0.3098   37.383   0.4638   36.925   0.4195 0.4584694 0.6253817 
1 1 1    8    7   64 o   13.851   0.5249   1.9424   0.1446   1.8043   0.2108   2.0652   0.1987   13.377   0.7879   14.325   0.6937 -0.9478607 1.049802 
1 1 1    8    7   65 o   23.965   0.2387   5.7772   0.1096   5.6711   0.1827   5.8369   0.1370   23.786   0.3841   24.144   0.2837 -0.3582115 0.4774595 
1 1 1    8    7   66 o   5.4410   1.0997   0.3075   0.1293   0.4318   0.1919   0.2041   0.1749   6.3055   1.5340   4.5766   1.5761 1.728886 2.199342 
1 1 1    8    7   67 o   16.671   0.2454   2.8202   0.0781   2.6774   0.1300   2.9007   0.0977   16.329   0.3980   17.013   0.2870 -0.6840305 0.4907049 
1 1 1    8    7   68 o   28.980   0.2249   8.4858   0.1110   8.5403   0.1274   8.3136   0.2262   29.201   0.2181   28.759   0.3933 0.4414482 0.4497277 
1 1 1    8    7   69 o   17.072   0.2603   3.0191   0.0677   3.0693   0.0749   2.7960   0.1580   17.502   0.2140   16.642   0.4747 0.8606529 0.5206574 
1 1 1    8    7   70 o   8.6777   0.4775   0.7806   0.0805   0.8151   0.1036   0.7281   0.1277   8.9494   0.5787   8.4060   0.7598 0.5434484 0.9550753 
1 1 1    8    7   71 o   8.8884   0.4393   0.8159   0.0449   0.8174   0.0471   0.8007   0.1469   9.0217   0.2612   8.7551   0.8389 0.2665682 0.8786106 
1 1 1    8    7   72 o   9.3820   0.6734   1.0318   0.1105   0.7158   0.1909   1.1909   0.1355   8.0199   1.1901   10.744   0.6304 -2.724193 1.346709 
1 1 1    8    7   73 o   3.6370   0.9961   0.1221   0.0997   0.2134   0.1703   0.0745   0.1230   4.1815   1.5431   3.0925   1.2601 1.089006 1.992242 
1 1 1    8    7   74 o   2.6301   0.8332  -0.0066   0.0893  -0.0617   0.1517   0.0226   0.1104   2.6204   1.2143   2.6398   1.1411 -0.1949215E-01 1.666355 
1 1 1    8    7   75 o   3.0065   0.8489   0.0795   0.0785   0.0237   0.1297   0.1117   0.0986   2.8062   1.2251   3.2068   1.1753 -0.4005940 1.697739 
1 1 1    8    7   76 o   5.1879   0.7056   0.3419   0.0656   0.2130   0.1128   0.4077   0.0806   4.1514   1.2539   6.2243   0.6472 -2.072948 1.411101 
1 1 1    8    7   77 o   6.7308   0.4471   0.4997   0.0547   0.4092   0.0947   0.5451   0.0670   6.1741   0.7669   7.2875   0.4599 -1.113480 0.8942252 
1 1 1    8    7   78 o   3.2466   0.7537   0.1230   0.0566   0.0901   0.0990   0.1390   0.0690   3.0219   1.1610   3.4714   0.9616 -0.4494698 1.507480 
1 1 1    8    7   79 o   5.2419   0.5153   0.2918   0.0531   0.2994   0.0833   0.2867   0.0690   5.2699   0.7904   5.2139   0.6613 0.5598354E-01 1.030579 
1 1 1    8    7   80 o   2.6368   0.7373   0.0550   0.0592   0.0180   0.0892   0.0841   0.0791   2.4091   1.0331   2.8644   1.0522 -0.4552393 1.474614 
1 1 1    8    8    0 o  180.075   1.3250  324.391   6.7472  324.391   6.7472  324.391   6.7472  180.075   1.8739  180.075   1.8739 0.000000 0.000000 
1 1 1    8    8    1 o  437.095   2.3447  1911.09   20.497  1909.31   28.951  1912.87   29.023  436.892   3.3133  437.298   3.3184 -0.4067383 4.689322 
1 1 1    8    8    2 o  133.306   1.4110  177.728   3.7584  177.649   5.4324  177.801   5.2053  133.277   2.0380  133.335   1.9520 -0.5787659E-01 2.821990 
1 1 1    8    8    3 o   92.866   1.6483   85.703   3.0514   77.800   4.1359   95.143   4.5205   88.198   2.3446   97.534   2.3174 -9.336334 3.296603 
1 1 1    8    8    4 o  462.912   2.4655  2143.56   22.826  2142.63   32.267  2144.50   32.294  462.810   3.4860  463.013   3.4874 -0.2021790 4.930936 
1 1 1    8    8    5 o  187.595   1.9130  351.598   7.1262  355.198   10.766  348.790   9.5072  188.447   2.8565  186.743   2.5455 1.703659 3.826089 
1 1 1    8    8    6 o  238.546   1.6661  569.056   7.9482  561.149   11.176  577.148   11.306  236.869   2.3591  240.222   2.3533 -3.352951 3.332157 
1 1 1    8    8    7 o  373.445   2.1584  1394.84   16.120  1384.34   22.679  1405.56   22.919  372.025   3.0480  374.866   3.0569 -2.841339 4.316824 
1 1 1    8    8    8 o  434.732   2.8362  1890.60   24.616  1890.35   33.822  1890.89   35.895  434.705   3.8903  434.758   4.1281 -0.5255127E-01 5.672347 
1 1 1    8    8    9 o  213.975   1.5514  456.489   6.6077  471.799   9.9057  444.215   8.8693  217.197   2.2804  210.754   2.1042 6.443085 3.102844 
1 1 1    8    8   10 o   55.889   2.3056   31.168   2.5737   32.700   3.7607   29.819   3.5298   57.177   3.2886   54.601   3.2324 2.575844 4.611208 
1 1 1    8    8   11 o  546.684   2.9291  2989.00   31.983  2977.54   44.068  3001.74   46.491  545.583   4.0387  547.786   4.2436 -2.203430 5.858214 
1 1 1    8    8   12 o  320.535   1.9544  1027.48   12.512  1029.19   18.183  1025.94   17.243  320.787   2.8341  320.283   2.6918 0.5041809 3.908714 
1 1 1    8    8   13 o  175.502   1.3339  308.039   4.6815  308.658   6.5668  307.401   6.6758  175.681   1.8689  175.323   1.9039 0.3583374 2.667888 
1 1 1    8    8   14 o  674.833   3.4808  4555.75   46.978  4544.13   66.174  4567.56   66.704  673.966   4.9093  675.700   4.9359 -1.733521 6.961653 
1 1 1    8    8   15 o  958.318   4.8860  9188.77   93.627  9098.11  130.792  9284.06  134.086  953.477   6.8587  963.160   6.9607 -9.682983 9.772051 
1 1 1    8    8   16 o  302.121   1.8864  914.237   11.263  921.921   14.863  903.870   17.263  303.617   2.4476  300.624   2.8712 2.992676 3.772840 
1 1 1    8    8   17 o  495.331   2.6026  2454.01   25.782  2447.20   36.292  2460.95   36.634  494.638   3.6685  496.024   3.6928 -1.386627 5.205241 
1 1 1    8    8   18 o  363.081   2.0328  1317.91   14.734  1309.39   20.205  1327.58   21.534  361.831   2.7921  364.332   2.9552 -2.501282 4.065598 
1 1 1    8    8   19 o  642.457   3.4916  4127.90   44.619  4143.19   66.737  4115.55   60.002  643.517   5.1853  641.396   4.6774 2.120728 6.983268 
1 1 1    8    8   20 o  496.498   2.5455  2466.28   25.268  2442.57   36.112  2489.03   35.368  494.158   3.6539  498.839   3.5450 -4.681152 5.090943 
1 1 1    8    8   21 o  611.764   3.0238  3743.86   36.996  3763.77   52.630  3724.42   52.015  613.370   4.2902  610.157   4.2625 3.213318 6.047690 
1 1 1    8    8   22 o  562.324   2.7934  3162.98   31.413  3142.07   44.074  3184.57   44.785  560.436   3.9321  564.211   3.9688 -3.774902 5.586872 
1 1 1    8    8   23 o  449.495   2.2705  2020.81   20.410  2007.54   28.644  2034.50   29.089  447.996   3.1969  450.993   3.2250 -2.997253 4.541051 
1 1 1    8    8   24 o  409.715   2.4226  1680.31   19.771  1666.57   29.247  1691.87   26.830  408.166   3.5828  411.265   3.2619 -3.098846 4.845232 
1 1 1    8    8   25 o  265.067   1.5127  701.846   8.0050  716.314   11.722  689.205   10.958  267.623   2.1901  262.511   2.0871 5.111328 3.025308 
1 1 1    8    8   26 o  333.631   1.8683  1113.12   12.455  1117.91   18.025  1108.76   17.230  334.315   2.6957  332.947   2.5876 1.367920 3.736648 
1 1 1    8    8   27 o  471.739   2.3603  2226.08   22.267  2217.03   31.297  2235.36   31.688  470.769   3.3241  472.709   3.3517 -1.940247 4.720538 
1 1 1    8    8   28 o  135.091   1.4659  181.370   3.8063  186.664   6.3719  178.432   4.7462  136.611   2.3321  133.571   1.7767 3.040726 2.931790 
1 1 1    8    8   29 o  200.797   1.2355  403.214   4.9615  410.273   7.0490  396.282   6.9847  202.539   1.7402  199.055   1.7545 3.483612 2.471088 
1 1 1    8    8   30 o  200.888   1.2246  403.554   4.9192  400.747   6.8747  406.500   7.0419  200.172   1.7172  201.603   1.7465 -1.431046 2.449272 
1 1 1    8    8   31 o   79.708   1.3878   64.078   2.1797   60.150   3.3248   67.040   2.8866   77.546   2.1438   81.871   1.7629 -4.324348 2.775532 
1 1 1    8    8   32 o  181.210   1.2536  328.441   4.5433  328.302   6.4222  328.581   6.4281  181.171   1.7724  181.248   1.7733 -0.7672119E-01 2.507190 
1 1 1    8    8   33 o  370.846   1.8726  1376.13   13.889  1380.18   19.647  1372.08   19.637  371.392   2.6451  370.301   2.6515 1.091309 3.745223 
1 1 1    8    8   34 o   45.088   1.4020   20.161   1.2258   19.642   1.5445   21.045   2.0150   44.313   1.7427   45.863   2.1968 -1.550797 2.804074 
1 1 1    8    8   35 o  323.673   1.6471  1048.21   10.661  1043.72   14.956  1052.85   15.202  322.970   2.3153  324.377   2.3432 -1.406952 3.294158 
1 1 1    8    8   36 o   73.794   1.5756   54.554   2.2946   54.878   3.0150   54.108   3.5374   74.059   2.0355   73.529   2.4055 0.5300903 3.151120 
1 1 1    8    8   37 o  153.491   1.2657  235.701   3.8854  238.169   5.5173  233.274   5.4726  154.288   1.7880  152.694   1.7920 1.594009 2.531450 
1 1 1    8    8   38 o  114.342   1.0313  130.718   2.3524  129.792   3.2099  131.792   3.4575  113.906   1.4090  114.777   1.5062 -0.8716660 2.062505 
1 1 1    8    8   39 o  157.436   1.1083  247.691   3.4831  243.295   4.7639  252.739   5.1056  155.939   1.5275  158.933   1.6062 -2.993301 2.216561 
1 1 1    8    8   40 o   88.857   0.9686   79.090   1.7135   80.050   2.3235   77.944   2.5372   89.451   1.2987   88.262   1.4373 1.189064 1.937158 
1 1 1    8    8   41 o   66.655   1.0650   44.534   1.4150   45.486   1.9358   43.442   2.0734   67.423   1.4356   65.887   1.5735 1.535995 2.129959 
1 1 1    8    8   42 o  131.743   1.0082  173.671   2.6546  173.516   3.6841  173.838   3.8283  131.683   1.3988  131.802   1.4523 -0.1188965 2.016410 
1 1 1    8    8   43 o   47.844   1.1859   22.915   1.1176   22.917   1.4591   22.913   1.7384   47.850   1.5246   47.838   1.8170 0.1258087E-01 2.371889 
1 1 1    8    8   44 o  137.125   0.9461  188.083   2.5922  186.077   3.5817  190.289   3.7564  136.359   1.3133  137.890   1.3621 -1.530914 1.892119 
1 1 1    8    8   45 o   31.688   1.4466   10.250   0.8990   11.465   1.2090   8.7481   1.3444   33.834   1.7866   29.541   2.2755 4.293217 2.893111 
1 1 1    8    8   46 o   66.410   0.8344   44.030   1.1021   43.169   1.4763   45.114   1.6566   65.681   1.1238   67.139   1.2337 -1.458328 1.668842 
1 1 1    8    8   47 o  120.965   0.8580  146.508   2.0739  147.734   2.8803  145.188   2.9887  121.493   1.1854  120.437   1.2408 1.056648 1.715994 
1 1 1    8    8   48 o  141.029   0.9174  198.980   2.5844  196.309   3.5581  201.962   3.7599  140.031   1.2705  142.027   1.3237 -1.994995 1.834729 
1 1 1    8    8   49 o   36.003   0.9645   12.939   0.6852   12.727   0.8950   13.238   1.0650   35.653   1.2552   36.353   1.4648 -0.7003326 1.929016 
1 1 1    8    8   50 o   92.213   0.6799   85.159   1.2525   86.309   1.7366   83.913   1.8082   92.864   0.9350   91.562   0.9874 1.302635 1.359900 
1 1 1    8    8   51 f   50.375   0.6997   25.506   0.6975   26.166   0.9285   24.651   1.0568   51.130   0.9079   49.619   1.0649 1.510628 1.399397 
1 1 1    8    8   52 o   13.291   2.0438   1.8466   0.5189   1.8321   0.6667   1.8689   0.8267   13.256   2.6074   13.326   3.1481 -0.6941032E-01 4.087678 
1 1 1    8    8   53 f   21.899   1.1642   4.8733   0.4982   5.1186   0.6489   4.5212   0.7774   22.589   1.4364   21.209   1.8326 1.379820 2.328447 
1 1 1    8    8   54 o   27.148   0.9267   7.4795   0.4903   7.8200   0.6348   6.9758   0.7721   27.933   1.1362   26.363   1.4643 1.570320 1.853456 
1 1 1    8    8   55 o   9.1014   2.1517   0.7525   0.4777   0.4015   0.6636   1.1299   0.6881   7.7597   3.0011   10.443   3.0843 -2.683514 4.303438 
1 1 1    8    8   56 o   54.879   0.5655   29.935   0.6066   29.108   0.7745   31.249   0.9757   53.914   0.7183   55.845   0.8736 -1.930061 1.130981 
1 1 1    8    8   57 o   63.588   0.5034   40.502   0.6400   40.710   0.8950   40.284   0.9156   63.757   0.7019   63.419   0.7219 0.3370743 1.006845 
1 1 1    8    8   58 o   29.970   0.6692   9.1070   0.3771   9.2974   0.4633   8.7328   0.6494   30.458   0.7605   29.483   1.1014 0.9751682 1.338420 
1 1 1    8    8   59 o   41.844   0.4384   17.539   0.3669   17.225   0.5146   17.863   0.5232   41.464   0.6205   42.225   0.6196 -0.7615471 0.8768597 
1 1 1    8    8   60 o   20.284   0.5675   4.1340   0.2299   4.0658   0.3331   4.1960   0.3176   20.122   0.8276   20.447   0.7767 -0.3249226 1.134998 
1 1 1    8    8   61 f   23.126   0.4497   5.3664   0.2075   5.3395   0.3033   5.3901   0.2846   23.069   0.6573   23.183   0.6139 -0.1140556 0.8994051 
1 1 1    8    8   62 o   31.492   0.3195   9.9368   0.2012   9.7768   0.2846   10.097   0.2845   31.238   0.4556   31.746   0.4481 -0.5079403 0.6389867 
1 1 1    8    8   63 o   20.041   0.3486   4.0510   0.1337   3.9484   0.2230   4.1085   0.1670   19.833   0.5622   20.249   0.4123 -0.4156361 0.6971841 
1 1 1    8    8   64 o   12.736   0.4969   1.6491   0.1226   1.5680   0.1973   1.7001   0.1564   12.466   0.7912   13.005   0.6014 -0.5388546 0.9938127 
1 1 1    8    8   65 o   19.781   0.2487   3.9007   0.0879   3.9681   0.1681   3.8754   0.1031   19.888   0.4226   19.674   0.2621 0.2145386 0.4973004 
1 1 1    8    8   66 o   14.352   0.3177   2.0963   0.0737   2.0222   0.1609   2.1159   0.0829   14.171   0.5678   14.533   0.2852 -0.3627853 0.6354164 
1 1 1    8    8   67 o   12.026   0.5459   1.5317   0.1111   1.5904   0.1283   1.3565   0.2217   12.562   0.5108   11.489   0.9650 1.073242 1.091865 
1 1 1    8    8   68 o   4.3632   1.1374   0.1726   0.1354   0.2505   0.1846   0.0817   0.1994   4.8385   1.6196   3.8879   1.5975 0.9505239 2.274891 
1 1 1    8    8   69 o   4.2246   1.0980   0.1657   0.1193   0.1293   0.1513   0.2257   0.1943   3.8148   1.4441   4.6343   1.6543 -0.8194911 2.195938 
1 1 1    8    8   70 o   18.931   0.2595   3.7417   0.0895   3.9543   0.1083   3.2832   0.1591   19.843   0.2730   18.019   0.4415 1.823977 0.5190617 
1 1 1    8    8   71 f   4.5514   0.9807   0.2424   0.0998   0.2916   0.1336   0.1801   0.1503   5.0182   1.3149   4.0845   1.4555 0.9337215 1.961460 
1 1 1    8    8   72 o   12.374   0.4580   1.6467   0.1053   1.4140   0.1785   1.7709   0.1304   11.585   0.7705   13.163   0.4954 -1.577473 0.9160628 
1 1 1    8    8   73 o   5.9623   0.7158   0.4071   0.0819   0.4885   0.1156   0.3248   0.1162   6.6959   0.8630   5.2287   1.1422 1.467184 1.431581 
1 1 1    8    8   74 o   3.2020   0.8944   0.0989   0.0865   0.0374   0.1440   0.1336   0.1082   2.9791   1.2957   3.4249   1.2332 -0.4457898 1.788706 
1 1 1    8    8   75 o   2.9830   0.8693   0.0630   0.0791   0.1014   0.1398   0.0449   0.0960   3.3075   1.3448   2.6586   1.1021 0.6489785 1.738700 
1 1 1    8    8   76 o   5.0410   0.6856   0.2924   0.0659   0.2644   0.1039   0.3113   0.0853   4.7095   1.1179   5.3725   0.7939 -0.6630096 1.371123 
1 1 1    8    8   77 o   2.4349   0.7486   0.0118   0.0653   0.0189   0.1102   0.0080   0.0810   2.6165   1.1356   2.2533   0.9757 0.3631887 1.497184 
1 1 1    8    8   78 o   4.2241   0.6542   0.2074   0.0526   0.1774   0.0888   0.2236   0.0653   3.8619   1.0974   4.5863   0.7122 -0.7243986 1.308301 
1 1 1    8    8   79 o   5.2632   0.4439   0.2964   0.0430   0.2744   0.0758   0.3068   0.0521   5.0642   0.7488   5.4622   0.4772 -0.3979192 0.8878942 
1 1 1    8    8   80 o   2.8690   0.6641   0.0840   0.0421   0.1188   0.0729   0.0665   0.0517   3.2202   1.0147   2.5177   0.8570 0.7024257 1.328187 
1 1 1    8    9    0 f  253.969   1.5092  645.174   10.839  645.174   10.839  645.174   10.839  253.969   2.1343  253.969   2.1343 0.000000 0.000000 
1 1 1    8    9    1 o  703.962   3.4780  4958.38   48.968  4958.63   69.255  4958.13   69.247  703.979   4.9188  703.944   4.9185 0.3509521E-01 6.956008 
1 1 1    8    9    2 o  267.129   1.5537  713.555   8.3002  720.825   11.837  706.522   11.642  268.467   2.2045  265.790   2.1902 2.676758 3.107487 
1 1 1    8    9    3 o  156.352   1.6093  243.612   4.9710  239.052   6.5110  249.984   7.6968  154.605   2.1057  158.098   2.4342 -3.493164 3.218571 
1 1 1    8    9    4 o  125.382   1.3583  156.931   3.4029  165.766   4.9307  148.896   4.7024  128.745   1.9149  122.018   1.9269 6.726997 2.716600 
1 1 1    8    9    5 o   50.630   2.5902   25.633   2.6209   27.027   3.7434   24.292   3.6708   51.980   3.6008   49.280   3.7245 2.700428 5.180450 
1 1 1    8    9    6 o  370.605   2.0446  1372.98   15.148  1396.58   21.823  1351.04   21.043  373.676   2.9200  367.534   2.8628 6.141388 4.089239 
1 1 1    8    9    7 o  434.743   2.3330  1890.40   20.285  1886.19   28.599  1894.67   28.775  434.256   3.2929  435.231   3.3058 -0.9747314 4.665952 
1 1 1    8    9    8 o  410.421   2.2760  1685.24   18.677  1655.33   26.557  1714.50   26.273  406.817   3.2639  414.026   3.1728 -7.209167 4.551938 
1 1 1    8    9    9 o  242.663   1.5775  589.161   7.6515  598.096   10.693  579.785   10.953  244.549   2.1863  240.776   2.2746 3.773468 3.154919 
1 1 1    8    9   10 o  391.706   2.7047  1534.14   20.957  1530.76   27.649  1538.70   32.128  391.207   3.5338  392.205   4.0958 -0.9981995 5.409497 
1 1 1    8    9   11 o  358.022   2.7020  1283.25   19.129  1289.76   25.261  1274.49   29.289  359.095   3.5173  356.950   4.1027 2.144562 5.404093 
1 1 1    8    9   12 o  513.868   2.8374  2641.28   29.161  2645.98   41.349  2636.62   41.131  514.323   4.0197  513.413   4.0056 0.9096680 5.674801 
1 1 1    8    9   13 o  369.464   2.0848  1365.34   15.387  1363.00   22.298  1367.47   21.260  369.161   3.0201  369.768   2.8748 -0.6075745 4.169635 
1 1 1    8    9   14 o  348.385   2.1956  1214.44   15.282  1201.90   22.074  1225.98   21.177  346.657   3.1838  350.114   3.0243 -3.457062 4.391256 
1 1 1    8    9   15 o  606.294   3.3195  3677.35   40.049  3678.23   54.004  3676.28   59.700  606.386   4.4529  606.203   4.9241 0.1826782 6.638906 
1 1 1    8    9   16 o  217.275   1.7095  472.022   7.3368  472.818   11.303  471.442   9.6447  217.431   2.5993  217.118   2.2211 0.3133392 3.418961 
1 1 1    8    9   17 o  404.154   2.1325  1632.94   17.210  1621.04   23.637  1646.35   25.106  402.590   2.9356  405.718   3.0941 -3.127350 4.265087 
1 1 1    8    9   18 o  249.778   2.3278  623.561   11.425  626.502   17.933  621.552   14.822  250.269   3.5828  249.288   2.9729 0.9808807 4.655627 
1 1 1    8    9   19 o  572.238   3.1284  3276.25   35.637  3272.65   53.003  3279.22   48.144  571.940   4.6336  572.536   4.2044 -0.5967407 6.256808 
1 1 1    8    9   20 o  117.611   1.3842  138.372   3.2545  139.670   4.5458  137.008   4.6615  118.177   1.9233  117.045   1.9913 1.131622 2.768471 
1 1 1    8    9   21 o  437.812   2.3224  1917.31   20.336  1915.40   28.706  1919.24   28.813  437.593   3.2799  438.031   3.2889 -0.4383545 4.644855 
1 1 1    8    9   22 o  415.880   2.2210  1729.96   18.473  1723.76   25.996  1736.28   26.255  415.128   3.1311  416.632   3.1508 -1.504242 4.442045 
1 1 1    8    9   23 o  473.345   2.6833  2242.00   25.377  2254.38   35.154  2228.52   36.670  474.715   3.7027  471.975   3.8847 2.739807 5.366611 
1 1 1    8    9   24 o  536.687   2.9393  2882.49   31.414  2873.54   46.602  2889.95   42.529  535.911   4.3479  537.464   3.9564 -1.552124 5.878588 
1 1 1    8    9   25 o  195.447   1.3668  381.943   5.3356  380.259   7.3486  383.821   7.7596  194.992   1.8843  195.902   1.9805 -0.9100647 2.733691 
1 1 1    8    9   26 o  225.748   1.4088  510.257   6.3457  518.719   8.7217  500.739   9.2500  227.740   1.9148  223.756   2.0670 3.983978 2.817637 
1 1 1    8    9   27 o  276.178   1.5790  763.446   8.7003  771.204   11.925  754.618   12.721  277.681   2.1473  274.675   2.3157 3.006256 3.158072 
1 1 1    8    9   28 o  211.364   1.3384  446.678   5.6566  453.158   8.1043  440.523   7.8989  212.858   1.9037  209.870   1.8819 2.988220 2.676829 
1 1 1    8    9   29 o  101.088   1.4218  102.297   2.7930  101.834   4.5149  102.584   3.5549  100.900   2.2373  101.276   1.7551 -0.3758850 2.843549 
1 1 1    8    9   30 o  348.029   1.7888  1211.64   12.451  1207.68   17.499  1215.71   17.718  347.453   2.5182  348.605   2.5413 -1.152252 3.577649 
1 1 1    8    9   31 f  153.318   1.1131  235.084   3.4131  232.555   4.7998  237.672   4.8543  152.484   1.5739  154.153   1.5745 -1.668488 2.226256 
1 1 1    8    9   32 o   80.360   1.1992   65.040   1.8995   67.485   2.5105   61.766   2.9052   82.141   1.5282   78.579   1.8486 3.561592 2.398434 
1 1 1    8    9   33 o  267.352   1.4765  715.114   7.8946  718.850   11.125  711.324   11.205  268.056   2.0751  266.648   2.1010 1.408356 2.953057 
1 1 1    8    9   34 o  277.850   1.5437  772.192   8.5770  756.721   12.016  788.264   12.247  275.013   2.1846  280.686   2.1816 -5.673492 3.087362 
1 1 1    8    9   35 o   90.259   1.0743   81.547   1.9372   82.844   2.6897   80.149   2.7924   91.005   1.4778   89.512   1.5598 1.493881 2.148653 
1 1 1    8    9   36 o  166.052   1.0373  275.880   3.4437  278.353   4.8228  273.308   4.9188  166.812   1.4456  165.292   1.4879 1.520477 2.074514 
1 1 1    8    9   37 o  355.797   1.9454  1267.54   13.843  1261.86   19.456  1273.36   19.700  354.992   2.7403  356.602   2.7622 -1.609833 3.890891 
1 1 1    8    9   38 o  122.480   1.0235  150.056   2.5069  152.658   3.5695  147.524   3.5217  123.527   1.4448  121.432   1.4500 2.095123 2.046996 
1 1 1    8    9   39 o  113.835   1.0289  129.740   2.3396  131.577   3.2419  127.743   3.3797  114.678   1.4135  112.991   1.4956 1.686501 2.057821 
1 1 1    8    9   40 o  112.761   0.9636  127.210   2.1712  127.017   3.0055  127.420   3.1399  112.673   1.3337  112.849   1.3912 -0.1759415 1.927259 
1 1 1    8    9   41 o   91.898   0.9349   84.574   1.7165   86.435   2.3884   82.586   2.4685   92.946   1.2849   90.850   1.3586 2.095444 1.869898 
1 1 1    8    9   42 o  178.916   1.1422  320.199   4.0841  315.299   5.6487  325.567   5.9119  177.485   1.5913  180.346   1.6390 -2.861801 2.284452 
1 1 1    8    9   43 o  156.846   1.0380  246.222   3.2553  245.924   4.5552  246.533   4.6538  156.750   1.4530  156.941   1.4827 -0.1910706 2.075936 
1 1 1    8    9   44 o   90.547   0.8418   82.076   1.5224   82.735   2.1025   81.350   2.2072   90.931   1.1561   90.163   1.2240 0.7676315 1.683686 
1 1 1    8    9   45 o   82.707   0.7753   68.603   1.2794   71.896   1.7802   65.085   1.8401   84.767   1.0501   80.648   1.1408 4.118919 1.550514 
1 1 1    8    9   46 o   48.848   0.8770   23.721   0.8481   22.810   1.1131   24.982   1.3095   47.740   1.1658   49.956   1.3106 -2.215424 1.754054 
1 1 1    8    9   47 o   48.392   0.8575   23.218   0.8199   22.092   1.0684   24.831   1.2789   46.981   1.1370   49.804   1.2839 -2.822224 1.715042 
1 1 1    8    9   48 o  116.448   0.7773  135.723   1.8081  135.636   2.4959  135.820   2.6228  116.411   1.0720  116.485   1.1258 -0.7379913E-01 1.554566 
1 1 1    8    9   49 o  103.804   0.7196  107.809   1.4911  107.178   2.0429  108.528   2.1814  103.482   0.9871  104.126   1.0475 -0.6441422 1.439286 
1 1 1    8    9   50 f  141.514   0.8474  200.580   2.3982  202.011   3.3747  199.119   3.4088  142.026   1.1880  141.002   1.2088 1.023987 1.694882 
1 1 1    8    9   51 o   73.944   0.6298   54.821   0.9278   55.902   1.2656   53.565   1.3643   74.736   0.8467   73.151   0.9325 1.585617 1.259557 
1 1 1    8    9   52 o   38.855   0.7850   15.289   0.5997   16.179   0.7931   14.102   0.9164   40.195   0.9866   37.514   1.2214 2.681290 1.570078 
1 1 1    8    9   53 o   75.678   0.6071   57.297   0.9167   56.721   1.2509   57.966   1.3473   75.270   0.8309   76.086   0.8854 -0.8159180 1.214218 
1 1 1    8    9   54 o   10.496   2.0615   1.1235   0.4437   0.9674   0.5762   1.3508   0.6953   9.6668   2.8121   11.325   3.0153 -1.658337 4.123083 
1 1 1    8    9   55 o   17.478   1.2481   3.1641   0.4192   3.4522   0.5394   2.7245   0.6662   18.533   1.4552   16.424   2.0280 2.108335 2.496111 
1 1 1    8    9   56 o   24.481   0.8404   6.2519   0.3937   7.0917   0.5114   5.0307   0.6167   26.594   0.9615   22.367   1.3786 4.227077 1.680820 
1 1 1    8    9   57 o   44.293   0.5426   19.881   0.4584   20.432   0.5727   18.898   0.7648   45.171   0.6339   43.414   0.8808 1.756523 1.085170 
1 1 1    8    9   58 o   14.330   0.9376   2.0945   0.2652   1.7491   0.3816   2.4171   0.3688   13.163   1.4495   15.497   1.1898 -2.334730 1.875274 
1 1 1    8    9   59 o   45.448   0.4815   20.744   0.4201   20.840   0.5258   20.575   0.6988   45.609   0.5764   45.287   0.7715 0.3226089 0.9630349 
1 1 1    8    9   60 o   11.810   0.8907   1.4053   0.2083   1.6936   0.3048   1.1523   0.2854   12.952   1.1765   10.668   1.3377 2.283249 1.781478 
1 1 1    8    9   61 o   14.613   0.5984   2.1627   0.1733   2.0174   0.2576   2.2829   0.2343   14.154   0.9100   15.071   0.7774 -0.9168110 1.196812 
1 1 1    8    9   62 o   4.2555   1.2301   0.0704   0.1674   0.0144   0.2379   0.1253   0.2355   4.0079   1.7019   4.5032   1.7767 -0.4952822 2.460295 
1 1 1    8    9   63 o   9.2175   0.7552   0.8767   0.1364   0.7754   0.2073   0.9540   0.1811   8.7240   1.1882   9.7111   0.9326 -0.9870768 1.510493 
1 1 1    8    9   64 o   24.565   0.2960   6.1375   0.1296   6.2455   0.1528   5.8602   0.2449   24.972   0.3059   24.158   0.5069 0.8139248 0.5920221 
1 1 1    8    9   65 o   27.552   0.4095   7.8932   0.2056   8.2996   0.2484   7.0074   0.3667   28.757   0.4319   26.347   0.6959 2.409632 0.8189759 
1 1 1    8    9   66 o   13.023   0.5823   1.7296   0.1455   1.7409   0.1823   1.7097   0.2417   13.114   0.6950   12.933   0.9345 0.1810980 1.164547 
1 1 1    8    9   67 o   15.342   0.4667   2.4446   0.1384   2.6607   0.1796   2.1280   0.2174   16.230   0.5532   14.454   0.7519 1.776207 0.9334704 
1 1 1    8    9   68 o   9.5938   0.6790   0.9938   0.1244   1.1519   0.1634   0.7753   0.1920   10.603   0.7705   8.5849   1.1183 2.017840 1.358079 
1 1 1    8    9   69 o   9.5517   0.6491   0.9690   0.1174   1.0109   0.1466   0.8940   0.1961   9.9151   0.7395   9.1882   1.0670 0.7269030 1.298236 
1 1 1    8    9   70 o   8.5591   0.6124   0.7919   0.1004   0.8868   0.1303   0.6535   0.1573   9.2758   0.7025   7.8425   1.0032 1.433352 1.224704 
1 1 1    8    9   71 o   5.0470   0.9867   0.3008   0.1007   0.2961   0.1266   0.3089   0.1662   5.0514   1.2565   5.0426   1.5217 0.8772850E-02 1.973455 
1 1 1    8    9   72 o   6.0402   0.7810   0.4150   0.0901   0.3879   0.1191   0.4513   0.1380   5.8370   1.0588   6.2433   1.1483 -0.4063354 1.561933 
1 1 1    8    9   73 o   2.1686   0.7324  -0.1556   0.0923  -0.0462   0.1288  -0.2707   0.1322   2.4764   1.1363   1.8608   0.9242 0.6156249 1.464703 
1 1 1    8    9   74 o   2.4901   0.7904  -0.0158   0.0821  -0.0294   0.1173  -0.0028   0.1150   2.4368   1.1068   2.5434   1.1287 -0.1065614 1.580784 
1 1 1    8    9   75 o   6.7424   0.4675   0.4733   0.0626   0.4092   0.0837   0.5550   0.0944   6.2237   0.6722   7.2611   0.6500 -1.037429 0.9350668 
1 1 1    8    9   76 o   3.7562   0.7280   0.1620   0.0600   0.2406   0.0868   0.0899   0.0831   4.5710   0.9780   2.9414   1.0786 1.629588 1.455993 
1 1 1    8    9   77 o   2.5519   0.7543   0.0307   0.0623   0.0660   0.1037   0.0107   0.0780   2.8669   1.1612   2.2368   0.9629 0.6301103 1.508501 
1 1 1    8    9   78 o   3.0781   0.7385   0.1068   0.0544   0.0822   0.0900   0.1211   0.0684   2.9059   1.1097   3.2503   0.9748 -0.3443542 1.477031 
1 1 1    8    9   79 o   3.8430   0.5641   0.1755   0.0419   0.1060   0.0657   0.2230   0.0543   3.0621   0.9632   4.6239   0.5875 -1.561781 1.128227 
1 1 1    8    9   80 o   2.1477   0.6321   0.0163   0.0450   0.0456   0.0688  -0.0057   0.0595   2.4202   0.9586   1.8752   0.8242 0.5449189 1.264229 
1 1 1    8   10    0 o  452.744   2.3183  2050.30   29.683  2050.30   29.683  2050.30   29.683  452.744   3.2785  452.744   3.2785 0.000000 0.000000 
1 1 1    8   10    1 o  531.512   2.6760  2825.61   28.444  2842.62   40.492  2809.04   39.966  533.091   3.7979  529.934   3.7708 3.156860 5.351915 
1 1 1    8   10    2 o  621.632   3.0935  3865.12   38.456  3834.65   53.887  3896.73   54.896  619.138   4.3518  624.127   4.3978 -4.989075 6.186978 
1 1 1    8   10    3 o  181.077   1.3345  327.693   4.8312  319.778   6.7232  336.143   6.9470  178.818   1.8799  183.336   1.8946 -4.518280 2.668993 
1 1 1    8   10    4 o  303.305   1.6869  919.979   10.232  925.593   14.551  914.486   14.391  304.220   2.3916  302.389   2.3796 1.830597 3.373749 
1 1 1    8   10    5 o  271.671   1.5699  737.752   8.5268  725.629   11.862  750.713   12.265  269.363   2.2019  273.979   2.2384 -4.615784 3.139831 
1 1 1    8   10    6 o  417.900   2.3805  1746.77   19.800  1746.49   29.489  1746.99   26.719  417.866   3.5285  417.933   3.1965 -0.6759644E-01 4.761089 
1 1 1    8   10    7 o  280.688   2.0333  787.545   11.366  783.477   15.361  792.466   16.896  279.889   2.7441  281.486   3.0011 -1.597504 4.066545 
1 1 1    8   10    8 o  474.684   2.6057  2255.04   24.517  2244.13   37.199  2263.41   32.599  473.662   3.9268  475.707   3.4264 -2.045227 5.211486 
1 1 1    8   10    9 o   88.337   1.7710   77.991   3.1161   78.598   4.6286   77.488   4.2141   88.650   2.6106   88.023   2.3937 0.6274719 3.541908 
1 1 1    8   10   10 o  182.998   1.3903  334.605   5.0855  326.155   7.0509  343.768   7.3421  180.592   1.9522  185.404   1.9800 -4.811890 2.780537 
1 1 1    8   10   11 o  121.034   1.4746  146.258   3.5610  149.874   5.2462  143.168   4.8493  122.419   2.1427  119.649   2.0265 2.769623 2.949216 
1 1 1    8   10   12 o  255.500   1.5786  652.856   8.0667  652.144   11.406  653.567   11.410  255.361   2.2333  255.639   2.2317 -0.2784882 3.157232 
1 1 1    8   10   13 o  520.463   3.2358  2706.22   33.350  2734.69   50.989  2684.94   44.088  522.839   4.8761  518.086   4.2549 4.753296 6.471522 
1 1 1    8   10   14 o  422.443   2.2713  1784.89   19.190  1787.85   27.174  1781.95   27.104  422.792   3.2137  422.093   3.2106 0.6985474 4.542672 
1 1 1    8   10   15 o  496.760   2.8255  2468.60   28.039  2472.07   38.750  2464.80   40.624  497.130   3.8973  496.391   4.0919 0.7385559 5.650915 
1 1 1    8   10   16 o  508.470   2.8054  2582.75   28.494  2652.15   41.547  2521.13   39.152  514.907   4.0344  502.033   3.8993 12.87433 5.610807 
1 1 1    8   10   17 o  453.892   2.4751  2060.79   22.446  2062.23   31.057  2059.21   32.477  454.062   3.4200  453.723   3.5790 0.3387451 4.950256 
1 1 1    8   10   18 o  348.816   1.9327  1216.76   13.482  1226.95   19.260  1206.96   18.877  350.248   2.7495  347.384   2.7171 2.864227 3.865500 
1 1 1    8   10   19 o  313.544   2.3828  983.276   14.940  989.091   21.332  977.677   20.931  314.453   3.3918  312.634   3.3476 1.818481 4.765590 
1 1 1    8   10   20 o  286.089   1.8406  819.826   10.487  804.746   15.484  832.604   14.253  283.653   2.7294  288.526   2.4700 -4.872986 3.681155 
1 1 1    8   10   21 o  410.388   2.3775  1685.21   19.490  1674.12   28.234  1695.30   26.937  409.095   3.4508  411.681   3.2716 -2.586304 4.755081 
1 1 1    8   10   22 f  353.899   1.9506  1251.99   13.738  1245.61   18.504  1259.82   20.506  352.899   2.6218  354.899   2.8890 -1.999939 3.901267 
1 1 1    8   10   23 o  364.980   2.2067  1333.34   16.011  1340.49   21.525  1324.49   23.955  366.081   2.9399  363.878   3.2916 2.202667 4.413382 
1 1 1    8   10   24 o  520.762   2.7133  2712.80   28.257  2737.80   40.329  2688.69   39.603  523.118   3.8547  518.407   3.8197 4.711060 5.426683 
1 1 1    8   10   25 o   66.806   1.9405   44.582   2.5905   43.257   3.5740   46.049   3.7603   65.762   2.7174   67.850   2.7710 -2.088890 3.881031 
1 1 1    8   10   26 o  183.344   1.3309  336.398   4.8774  345.085   6.8422  327.424   6.9545  185.752   1.8417  180.935   1.9218 4.816788 2.661849 
1 1 1    8   10   27 o  166.626   1.4222  279.344   4.6386  286.126   6.0143  269.386   7.2875  169.141   1.7779  164.111   2.2203 5.029053 2.844391 
1 1 1    8   10   28 o   71.670   1.6615   51.339   2.3806   49.789   3.3116   52.997   3.4246   70.551   2.3469   72.789   2.3524 -2.237923 3.322942 
1 1 1    8   10   29 o  154.984   1.2349  240.209   3.8241  241.040   5.5372  239.451   5.2876  155.240   1.7834  154.729   1.7087 0.5113373 2.469839 
1 1 1    8   10   30 o  177.720   1.2305  315.333   4.3658  325.203   6.4039  306.762   5.9674  180.313   1.7758  175.128   1.7037 5.185394 2.460919 
1 1 1    8   10   31 o  220.071   1.3073  484.487   5.7536  488.389   8.1177  480.548   8.1560  220.962   1.8369  219.180   1.8606 1.781982 2.614561 
1 1 1    8   10   32 o  188.352   1.1777  354.892   4.4357  361.425   6.2733  348.360   6.2728  190.086   1.6501  186.617   1.6807 3.468384 2.355305 
1 1 1    8   10   33 o  221.547   1.4175  491.048   6.2810  490.453   8.8567  491.649   8.9087  221.412   2.0001  221.682   2.0093 -0.2693024 2.835081 
1 1 1    8   10   34 o  142.185   1.0191  202.072   2.8935  199.670   3.9713  204.791   4.2246  141.286   1.4054  143.085   1.4763 -1.798340 2.038254 
1 1 1    8   10   35 o  175.424   1.1388  307.566   3.9816  304.455   5.3966  311.282   5.8983  174.454   1.5467  176.394   1.6719 -1.939682 2.277643 
1 1 1    8   10   36 o  128.376   1.3054  164.926   3.3513  166.924   4.7209  162.895   4.7582  129.161   1.8275  127.592   1.8646 1.569771 2.610872 
1 1 1    8   10   37 o  143.738   0.9614  206.730   2.7618  205.446   3.9732  207.931   3.8418  143.305   1.3863  144.171   1.3324 -0.8662872 1.922749 
1 1 1    8   10   38 o  164.928   0.9920  272.000   3.2698  268.551   4.5251  275.767   4.7300  163.836   1.3810  166.020   1.4245 -2.184082 1.984038 
1 1 1    8   10   39 o   38.672   1.0428   14.935   0.8004   14.727   1.0648   15.204   1.2137   38.366   1.3877   38.979   1.5569 -0.6134605 2.085593 
1 1 1    8   10   40 f   30.673   1.0513   9.5482   0.6336   10.305   0.8430   8.5652   0.9606   32.093   1.3134   29.254   1.6419 2.838924 2.102586 
1 1 1    8   10   41 o  129.874   0.9148  168.800   2.3757  170.177   3.3307  167.373   3.3896  130.414   1.2770  129.333   1.3104 1.080841 1.829695 
1 1 1    8   10   42 o   60.931   0.9259   37.026   1.1228   35.945   1.5061   38.378   1.6847   59.935   1.2565   61.927   1.3602 -1.991978 1.851716 
1 1 1    8   10   43 o  118.730   0.8504  141.006   2.0173  139.923   2.7855  142.200   2.9254  118.252   1.1778  119.207   1.2270 -0.9552765 1.700803 
1 1 1    8   10   44 o   34.492   1.2340   11.820   0.8443   11.222   1.1133   12.629   1.2952   33.475   1.6628   35.508   1.8238 -2.032848 2.468037 
1 1 1    8   10   45 o   57.442   0.8279   32.952   0.9435   32.480   1.2531   33.569   1.4337   56.972   1.0997   57.913   1.2378 -0.9417343 1.655735 
1 1 1    8   10   46 o   72.782   0.7469   52.910   1.0767   52.304   1.4230   53.721   1.6466   72.299   0.9841   73.265   1.1237 -0.9660950 1.493742 
1 1 1    8   10   47 o  118.285   0.7851  140.066   1.8565  140.897   2.5907  139.189   2.6617  118.648   1.0918  117.923   1.1286 0.7248459 1.570221 
1 1 1    8   10   48 o  130.237   0.8181  169.571   2.1269  166.093   2.9081  173.571   3.1188  128.807   1.1289  131.667   1.1843 -2.860336 1.636167 
1 1 1    8   10   49 o  118.789   0.7944  141.284   1.8872  143.015   2.6753  139.569   2.6625  119.514   1.1193  118.064   1.1276 1.449478 1.588752 
1 1 1    8   10   50 o   88.819   0.6822   79.007   1.2110   80.044   1.6874   77.906   1.7390   89.422   0.9435   88.216   0.9857 1.206642 1.364439 
1 1 1    8   10   51 o   19.497   1.3951   3.8081   0.5350   3.7531   0.6939   3.8888   0.8401   19.332   1.7947   19.662   2.1364 -0.3292141 2.790163 
1 1 1    8   10   52 o   35.454   0.7838   12.598   0.5492   12.619   0.7235   12.571   0.8436   35.494   1.0193   35.415   1.1910 0.7844925E-01 1.567621 
1 1 1    8   10   53 f   28.238   0.8702   7.9546   0.4826   7.7868   0.6227   8.2068   0.7635   27.874   1.1170   28.602   1.3346 -0.7282104 1.740418 
1 1 1    8   10   54 o   74.820   0.6232   55.817   0.9256   58.134   1.4092   54.059   1.2274   76.173   0.9250   73.468   0.8353 2.705269 1.246373 
1 1 1    8   10   55 o   54.727   0.5370   29.942   0.5785   29.679   0.7528   30.320   0.9042   54.442   0.6914   55.012   0.8218 -0.5699234 1.073925 
1 1 1    8   10   56 o   45.627   0.5198   20.816   0.4660   20.653   0.6040   21.056   0.7325   45.414   0.6650   45.841   0.7990 -0.4274864 1.039551 
1 1 1    8   10   57 o   9.7730   1.6982   0.9618   0.3186   0.8201   0.3934   1.2322   0.5433   8.7979   2.2314   10.748   2.5604 -1.950184 3.396332 
1 1 1    8   10   58 o   10.278   1.2407   1.1332   0.2405   0.7884   0.3507   1.4393   0.3304   8.6175   2.0598   11.939   1.3835 -3.321822 2.481310 
1 1 1    8   10   59 o   13.311   0.7925   1.7841   0.2088   1.7974   0.3195   1.7742   0.2758   13.347   1.1971   13.275   1.0389 0.7203293E-01 1.585011 
1 1 1    8   10   60 o   44.982   0.4001   20.360   0.3560   20.836   0.4734   19.740   0.5402   45.598   0.5191   44.366   0.6088 1.232025 0.8001040 
1 1 1    8   10   61 o   34.146   0.2689   11.697   0.1829   11.396   0.2688   11.957   0.2497   33.733   0.3984   34.558   0.3612 -0.8247871 0.5377610 
1 1 1    8   10   62 o   19.275   0.5778   4.0951   0.1650   4.2945   0.1831   3.2307   0.3812   20.699   0.4422   17.851   1.0677 2.847830 1.155634 
1 1 1    8   10   63 o   8.3108   1.3128   0.7838   0.2149   0.9471   0.2760   0.5328   0.3422   9.5882   1.4395   7.0335   2.1957 2.554677 2.625531 
1 1 1    8   10   64 o   8.1903   1.1838   0.7456   0.1827   0.8197   0.2294   0.6170   0.3021   8.9218   1.2854   7.4589   1.9884 1.462888 2.367698 
1 1 1    8   10   65 o   24.571   0.4937   6.0992   0.2423   6.0474   0.3339   6.1569   0.3522   24.467   0.6824   24.675   0.7137 -0.2089233 0.9874160 
1 1 1    8   10   66 o   4.0306   1.1588   0.0624   0.1581   0.1976   0.2043  -0.1393   0.2496   4.6026   1.6913   3.4586   1.5847 1.143999 2.317700 
1 1 1    8   10   67 o   5.0531   1.1690   0.2573   0.1470   0.4239   0.2105   0.0985   0.2055   6.0954   1.6757   4.0108   1.6306 2.084564 2.338058 
1 1 1    8   10   68 o   9.1951   0.6671   0.8818   0.1204   0.8870   0.1566   0.8744   0.1884   9.2643   0.8450   9.1260   1.0325 0.1382475 1.334186 
1 1 1    8   10   69 f   13.086   0.4478   1.7736   0.1090   1.8147   0.1328   1.6889   0.1908   13.377   0.4963   12.794   0.7456 0.5830822 0.8956488 
1 1 1    8   10   70 f   7.4042   0.7729   0.6204   0.1055   0.6988   0.1364   0.5033   0.1666   8.1686   0.8346   6.6399   1.3010 1.528727 1.545731 
1 1 1    8   10   71 o   7.6030   0.6852   0.6280   0.1018   0.6357   0.1315   0.6164   0.1606   7.7285   0.8508   7.4775   1.0742 0.2509441 1.370308 
1 1 1    8   10   72 o   6.2860   0.7682   0.4598   0.0919   0.4864   0.1203   0.4226   0.1423   6.6613   0.9029   5.9108   1.2430 0.7504859 1.536308 
1 1 1    8   10   73 o   2.6298   0.8140  -0.0056   0.0849  -0.0801   0.1194   0.0707   0.1208   2.2469   1.0532   3.0127   1.2415 -0.7657220 1.628048 
1 1 1    8   10   74 o   4.7127   0.7805   0.2637   0.0725   0.2349   0.1014   0.2937   0.1036   4.4206   1.1397   5.0048   1.0667 -0.5841298 1.561046 
1 1 1    8   10   75 o   6.1709   0.7019   0.4829   0.0714   0.3136   0.1284   0.5586   0.0858   5.0234   1.2755   7.3184   0.5864 -2.294968 1.403850 
1 1 1    8   10   76 o   7.6605   0.3621   0.6049   0.0554   0.6644   0.0800   0.5503   0.0767   8.0277   0.4982   7.2933   0.5257 0.7343640 0.7242662 
1 1 1    8   10   77 o   5.0227   0.6639   0.3221   0.0591   0.1852   0.1011   0.3931   0.0728   3.9089   1.1879   6.1364   0.5932 -2.227514 1.327756 
1 1 1    8   10   78 f   2.1746   0.6872  -0.0202   0.0591   0.0156   0.0975  -0.0410   0.0743   2.4775   1.0715   1.8717   0.8606 0.6057981 1.374323 
1 1 1    8   10   79 o   2.5363   0.6771   0.0520   0.0513  -0.0104   0.0789   0.0975   0.0674   2.1097   0.9358   2.9629   0.9789 -0.8532772 1.354263 
1 1 1    8   11    0 o  293.312   2.0040  860.619   16.622  860.619   16.622  860.619   16.622  293.312   2.8341  293.312   2.8341 0.000000 0.000000 
1 1 1    8   11    1 o  466.403   3.2530  2176.03   30.254  2176.71   44.541  2175.44   41.222  466.466   4.7743  466.341   4.4198 0.1244202 6.505989 
1 1 1    8   11    2 o  927.608   4.5444  8610.30   84.307  8593.43  118.966  8627.32  119.493  926.696   6.4188  928.520   6.4346 -1.823792 9.088729 
1 1 1    8   11    3 o  607.340   3.0278  3689.65   36.778  3700.25   52.184  3679.20   51.840  608.206   4.2900  606.474   4.2739 1.731934 6.055637 
1 1 1    8   11    4 o  324.523   1.8995  1053.09   12.310  1056.61   17.922  1049.94   16.939  325.036   2.7569  324.009   2.6139 1.026550 3.799085 
1 1 1    8   11    5 o  470.958   2.4007  2218.13   22.610  2200.06   31.681  2236.87   32.278  469.005   3.3775  472.912   3.4127 -3.906342 4.801425 
1 1 1    8   11    6 o  157.509   1.5019  247.970   4.7234  245.788   6.4829  250.439   6.8961  156.771   2.0676  158.247   2.1789 -1.475708 3.003780 
1 1 1    8   11    7 o  483.763   2.4548  2340.47   23.749  2357.74   33.863  2323.76   33.316  485.518   3.4873  482.008   3.4560 3.509827 4.909678 
1 1 1    8   11    8 o   98.589   1.9635   97.442   3.8616  101.527   5.3465   92.988   5.5834  100.755   2.6532   96.424   2.8952 4.331200 3.927090 
1 1 1    8   11    9 o  383.182   2.0114  1468.29   15.413  1479.97   21.998  1457.04   21.600  384.678   2.8593  381.687   2.8296 2.991089 4.022729 
1 1 1    8   11   10 o  805.505   4.1480  6491.14   66.531  6502.73   98.878  6481.55   89.934  806.140   6.1328  804.870   5.5869 1.270447 8.296043 
1 1 1    8   11   11 o  342.392   2.1827  1172.94   14.926  1164.01   21.639  1181.05   20.615  341.146   3.1716  343.638   2.9995 -2.491302 4.365312 
1 1 1    8   11   12 o  451.469   2.4750  2037.81   22.302  2052.33   32.658  2025.11   30.529  452.973   3.6048  449.966   3.3924 3.007019 4.950012 
1 1 1    8   11   13 o  296.334   1.7316  877.576   10.256  895.585   14.829  861.062   14.200  299.246   2.4777  293.422   2.4197 5.823608 3.463275 
1 1 1    8   11   14 o  339.093   2.7346  1151.97   18.491  1124.85   27.031  1175.81   25.351  335.333   4.0304  342.853   3.6971 -7.520447 5.469268 
1 1 1    8   11   15 o  517.600   2.7189  2679.75   28.144  2662.44   39.520  2697.55   40.088  515.906   3.8302  519.295   3.8599 -3.389221 5.437705 
1 1 1    8   11   16 o  595.816   3.2662  3550.02   38.693  3535.92   51.935  3567.63   58.009  594.502   4.3679  597.130   4.8573 -2.628113 6.532424 
1 1 1    8   11   17 o  370.876   2.0335  1375.77   15.083  1377.78   21.351  1373.77   21.310  371.147   2.8764  370.605   2.8751 0.5412903 4.066914 
1 1 1    8   11   18 o  427.717   2.2891  1829.53   19.578  1810.90   27.373  1849.03   28.013  425.489   3.2166  429.944   3.2578 -4.454468 4.578194 
1 1 1    8   11   19 o  463.652   2.5897  2150.90   23.905  2146.28   35.526  2154.72   32.315  463.188   3.8349  464.115   3.4813 -0.9263611 5.179385 
1 1 1    8   11   20 o   89.455   2.2415   79.787   3.9385   81.388   6.2116   78.711   5.0932   90.201   3.4432   88.709   2.8707 1.491058 4.482970 
1 1 1    8   11   21 o  462.988   2.4497  2143.71   22.677  2168.75   32.524  2120.02   31.635  465.618   3.4926  460.359   3.4359 5.258636 4.899387 
1 1 1    8   11   22 o  506.463   2.8019  2562.46   28.176  2597.55   42.612  2535.20   37.560  509.526   4.1815  503.401   3.7306 6.125122 5.603768 
1 1 1    8   11   23 o  566.860   3.2558  3212.81   36.886  3146.10   51.028  3285.81   53.381  560.707   4.5504  573.013   4.6579 -12.30542 6.511653 
1 1 1    8   11   24 o  525.216   2.7340  2760.05   28.719  2753.82   40.552  2766.31   40.677  524.622   3.8649  525.810   3.8680 -1.188171 5.467988 
1 1 1    8   11   25 o  503.717   2.6291  2538.33   26.482  2562.04   37.874  2515.66   37.042  506.015   3.7424  501.418   3.6937 4.597229 5.258242 
1 1 1    8   11   26 o  175.682   1.4089  308.653   4.9440  307.752   6.8166  309.653   7.1813  175.413   1.9430  175.952   2.0407 -0.5393677 2.817762 
1 1 1    8   11   27 o  468.489   2.6653  2198.43   24.705  2209.98   32.681  2183.03   37.740  469.953   3.4770  467.025   4.0404 2.927704 5.330559 
1 1 1    8   11   28 o  233.987   1.6001  546.872   7.4575  539.119   10.067  556.302   11.102  232.155   2.1681  235.819   2.3539 -3.664474 3.200267 
1 1 1    8   11   29 o  232.785   1.6173  542.054   7.5291  546.565   10.726  537.673   10.571  233.739   2.2944  231.831   2.2800 1.908569 3.234577 
1 1 1    8   11   30 o  188.350   1.3557  354.872   5.1069  354.127   7.1952  355.628   7.2497  188.151   1.9121  188.548   1.9225 -0.3978119 2.711469 
1 1 1    8   11   31 o  149.159   1.2279  222.389   3.6591  225.959   5.3151  219.172   5.0449  150.295   1.7682  148.023   1.7041 2.272644 2.455720 
1 1 1    8   11   32 o  110.513   1.1404  122.086   2.5198  125.956   3.6177  118.439   3.5119  112.214   1.6120  108.813   1.6137 3.400200 2.280898 
1 1 1    8   11   33 o  181.313   1.2437  328.705   4.5058  325.026   6.2214  332.764   6.5343  180.248   1.7258  182.378   1.7914 -2.130173 2.487469 
1 1 1    8   11   34 o  164.385   1.1673  270.301   3.8373  267.544   5.3831  273.150   5.4715  163.533   1.6459  165.237   1.6557 -1.704086 2.334542 
1 1 1    8   11   35 o  154.289   1.0091  238.100   3.1132  236.448   4.3523  239.831   4.4549  153.742   1.4155  154.837   1.4386 -1.095047 2.018179 
1 1 1    8   11   36 o   77.389   0.9843   59.918   1.5230   59.772   2.1779   60.059   2.1307   77.296   1.4088   77.482   1.3750 -0.1861115 1.968538 
1 1 1    8   11   37 o   78.620   0.8153   61.823   1.2802   61.664   1.7637   62.000   1.8611   78.514   1.1232   78.726   1.1820 -0.2126999 1.630530 
1 1 1    8   11   38 o   66.005   0.7997   43.680   1.0519   44.914   1.4408   42.272   1.5393   67.007   1.0751   65.004   1.1840 2.002640 1.599308 
1 1 1    8   11   39 o  133.536   1.0296  178.286   2.7350  179.865   4.0936  177.013   3.6758  134.065   1.5267  133.007   1.3818 1.058304 2.059192 
1 1 1    8   11   40 o   99.696   0.7246   99.368   1.4434   98.122   1.9923  100.745   2.0942   99.039   1.0058  100.353   1.0434 -1.313774 1.449269 
1 1 1    8   11   41 o   15.406   2.0072   2.4330   0.5876   2.4554   0.7485   2.3970   0.9484   15.652   2.3912   15.160   3.2245 0.4916315 4.014384 
1 1 1    8   11   42 o   84.244   0.6503   70.912   1.0937   69.624   1.4977   72.385   1.6010   83.426   0.8976   85.062   0.9411 -1.636620 1.300530 
1 1 1    8   11   43 o  102.828   0.6973  105.942   1.4284  107.652   1.9448  103.939   2.1047  103.733   0.9374  101.924   1.0325 1.809326 1.394536 
1 1 1    8   11   44 o   34.922   1.1872   12.189   0.8223   12.016   1.0908   12.416   1.2513   34.640   1.5745   35.204   1.7772 -0.5643768 2.374376 
1 1 1    8   11   45 f   23.346   1.6176   5.4554   0.7516   5.3406   1.0094   5.5984   1.1261   23.074   2.1872   23.618   2.3839 -0.5435238 3.235270 
1 1 1    8   11   46 o   53.657   0.8885   28.913   0.9442   29.503   1.2581   28.153   1.4287   54.290   1.1587   53.025   1.3472 1.265316 1.776918 
1 1 1    8   11   47 o  105.378   0.8225  111.172   1.7328  111.233   2.4189  111.107   2.4836  105.409   1.1474  105.347   1.1788 0.6256866E-01 1.644979 
1 1 1    8   11   48 o   22.882   1.4377   5.4024   0.6381   6.0706   0.8419   4.5007   0.9780   24.604   1.7109   21.160   2.3110 3.443703 2.875439 
1 1 1    8   11   49 o   68.934   0.6602   47.543   0.9082   47.246   1.2420   47.886   1.3316   68.704   0.9039   69.164   0.9626 -0.4597549 1.320471 
1 1 1    8   11   50 f   34.549   0.8672   11.925   0.5947   11.691   0.7904   12.229   0.9028   34.164   1.1568   34.933   1.2922 -0.7691383 1.734350 
1 1 1    8   11   51 o   79.672   0.6220   63.521   0.9863   63.256   1.3299   63.846   1.4703   79.491   0.8365   79.852   0.9206 -0.3609085 1.243921 
1 1 1    8   11   52 o   42.380   0.6576   17.993   0.5498   18.018   0.7211   17.958   0.8498   42.421   0.8500   42.340   1.0036 0.8121872E-01 1.315131 
1 1 1    8   11   53 o   57.374   0.6477   32.721   0.7316   34.374   1.1524   31.605   0.9469   58.571   0.9837   56.177   0.8427 2.393688 1.295352 
1 1 1    8   11   54 o   70.308   0.5532   49.522   0.7754   49.642   1.0555   49.381   1.1429   70.405   0.7496   70.211   0.8139 0.1943817 1.106479 
1 1 1    8   11   55 o   20.289   0.9267   4.1451   0.3647   4.1683   0.4632   4.1073   0.5914   20.377   1.1367   20.201   1.4638 0.1754341 1.853335 
1 1 1    8   11   56 o   24.085   0.8481   5.7259   0.3566   5.6184   0.4117   6.0490   0.7136   23.670   0.8697   24.499   1.4564 -0.8291969 1.696263 
1 1 1    8   11   57 o   46.477   0.4317   21.607   0.3971   21.417   0.5239   21.863   0.6087   46.243   0.5665   46.711   0.6515 -0.4671860 0.8633698 
1 1 1    8   11   58 o   12.698   1.0218   1.7096   0.2455   1.9536   0.3159   1.3376   0.3900   13.926   1.1341   11.470   1.7001 2.455178 2.043688 
1 1 1    8   11   59 o   16.632   0.5252   2.8152   0.1652   2.6585   0.2800   2.8989   0.2047   16.261   0.8608   17.004   0.6018 -0.7427025 1.050357 
1 1 1    8   11   60 o   38.616   0.2730   14.889   0.2084   15.202   0.3217   14.662   0.2736   38.961   0.4128   38.270   0.3575 0.6907272 0.5460991 
1 1 1    8   11   61 o   12.627   0.9022   1.6898   0.1707   1.7270   0.1885   1.5205   0.4022   13.105   0.7191   12.150   1.6550 0.9543571 1.804450 
1 1 1    8   11   62 o   14.015   0.8716   2.0254   0.2408   2.1549   0.3215   1.8601   0.3634   14.558   1.1043   13.472   1.3488 1.086631 1.743247 
1 1 1    8   11   63 o   21.701   0.5218   4.7862   0.2201   4.9067   0.2820   4.5984   0.3520   22.077   0.6386   21.325   0.8254 0.7525597 1.043563 
1 1 1    8   11   64 o   14.841   0.6572   2.3144   0.1857   2.5336   0.2368   1.9637   0.2994   15.829   0.7480   13.852   1.0809 1.976628 1.314452 
1 1 1    8   11   65 o   6.6205   1.2878   0.4923   0.1735   0.4973   0.2220   0.4843   0.2779   6.6856   1.6647   6.5554   1.9654 0.1301532 2.575668 
1 1 1    8   11   66 o   4.9402   1.2776   0.2261   0.1606   0.1763   0.2020   0.3114   0.2646   4.4404   1.6722   5.4399   1.9320 -0.9994650 2.555130 
1 1 1    8   11   67 o   16.568   0.4841   2.8724   0.1532   3.0882   0.1949   2.5229   0.2480   17.458   0.5582   15.677   0.7910 1.781344 0.9681354 
1 1 1    8   11   68 o   3.1111   1.0029  -0.0748   0.1361  -0.0346   0.1716  -0.1429   0.2235   3.0759   1.3709   3.1464   1.4643 -0.7051516E-01 2.005876 
1 1 1    8   11   69 o   4.6629   1.0690   0.2519   0.1146   0.2777   0.1512   0.2171   0.1757   4.8873   1.4464   4.4384   1.5744 0.4489293 2.137933 
1 1 1    8   11   70 o   4.6980   1.0385   0.2661   0.1076   0.2828   0.1350   0.2370   0.1782   4.8977   1.3402   4.4983   1.5866 0.3993583 2.076930 
1 1 1    8   11   71 o   6.2297   0.7915   0.4472   0.0946   0.4695   0.1249   0.4171   0.1450   6.5510   0.9535   5.9084   1.2637 0.6426377 1.583074 
1 1 1    8   11   72 o   7.9395   0.5405   0.6772   0.0856   0.6929   0.1180   0.6598   0.1244   8.0586   0.7323   7.8203   0.7951 0.2382917 1.080950 
1 1 1    8   11   73 o   3.4717   0.9153   0.1351   0.0858   0.1151   0.1233   0.1540   0.1195   3.3262   1.2922   3.6172   1.2968 -0.2910540 1.830672 
1 1 1    8   11   74 o   3.4544   0.8483   0.1362   0.0758   0.1891   0.1014   0.0692   0.1142   3.9487   1.1877   2.9601   1.2115 0.9886432 1.696609 
1 1 1    8   11   75 o   6.1229   0.5106   0.3978   0.0623   0.4508   0.0908   0.3507   0.0856   6.5199   0.6960   5.7259   0.7472 0.7940431 1.021197 
1 1 1    8   11   76 f   2.3000   0.7050   0.0047   0.0604   0.0324   0.0876  -0.0205   0.0835   2.4934   1.0445   2.1066   0.9471 0.3867860 1.409976 
1 1 1    8   11   77 o   3.8310   0.7024   0.1498   0.0557   0.2723   0.0937   0.0830   0.0692   4.8598   0.9979   2.8022   0.9886 2.057611 1.404714 
1 1 1    8   11   78 o   2.8649   0.6966   0.0899   0.0489   0.0599   0.0806   0.1075   0.0616   2.6491   1.0412   3.0808   0.9256 -0.4316723 1.393201 
1 1 1    8   11   79 o   5.4190   0.3565   0.3120   0.0356   0.2776   0.0620   0.3290   0.0436   5.1543   0.6013   5.6837   0.3831 -0.5293937 0.7129705 
1 1 1    8   12    0 o  403.046   2.1011  1624.84   23.950  1624.84   23.950  1624.84   23.950  403.046   2.9714  403.046   2.9714 0.000000 0.000000 
1 1 1    8   12    1 o  404.887   2.4260  1639.51   19.644  1650.14   27.996  1629.20   27.570  406.180   3.4462  403.595   3.4155 2.585297 4.852042 
1 1 1    8   12    2 o  361.644   1.9229  1307.74   13.906  1322.41   19.888  1293.71   19.450  363.628   2.7347  359.661   2.7040 3.966888 3.845789 
1 1 1    8   12    3 o  610.388   3.0425  3726.28   37.136  3761.23   53.051  3692.70   52.002  613.193   4.3258  607.583   4.2794 5.609924 6.084917 
1 1 1    8   12    4 o  795.772   3.9102  6335.54   62.230  6309.73   87.578  6361.87   88.442  794.136   5.5140  797.408   5.5456 -3.271912 7.820357 
1 1 1    8   12    5 o  169.016   1.7294  286.494   5.8154  277.094   8.5967  294.425   7.8962  166.452   2.5823  171.580   2.3010 -5.128433 3.458785 
1 1 1    8   12    6 o  665.142   3.2942  4425.76   43.822  4416.42   61.825  4435.19   62.122  664.437   4.6525  665.847   4.6649 -1.409973 6.588381 
1 1 1    8   12    7 o  341.603   1.8401  1166.78   12.569  1153.66   17.566  1180.55   17.992  339.635   2.5861  343.571   2.6184 -3.935272 3.680203 
1 1 1    8   12    8 f  285.048   1.6264  812.453   9.2712  802.726   12.995  822.537   13.231  283.310   2.2934  286.785   2.3068 -3.474640 3.252857 
1 1 1    8   12    9 o  406.091   2.2692  1649.42   18.404  1649.27   26.742  1649.57   25.367  406.070   3.2927  406.111   3.1232 -0.4122925E-01 4.538322 
1 1 1    8   12   10 o  785.125   4.0488  6163.63   63.230  6211.36   94.654  6125.17   84.970  787.842   6.0072  782.408   5.4300 5.434265 8.097618 
1 1 1    8   12   11 o  439.879   2.2566  1935.24   19.851  1944.95   28.243  1925.75   27.908  440.970   3.2024  438.788   3.1801 2.181976 4.513112 
1 1 1    8   12   12 o  265.088   1.8205  702.977   9.6407  699.381   13.951  706.263   13.337  264.438   2.6379  265.738   2.5095 -1.299805 3.640902 
1 1 1    8   12   13 o  625.840   3.1050  3918.52   38.865  3916.20   54.935  3920.84   54.991  625.656   4.3902  626.025   4.3921 -0.3698730 6.210028 
1 1 1    8   12   14 o  264.367   1.5433  698.888   8.1589  705.068   11.639  692.918   11.440  265.515   2.1919  263.218   2.1731 2.297363 3.086520 
1 1 1    8   12   15 o  436.305   2.2862  1903.79   19.924  1897.51   27.465  1910.77   28.947  435.549   3.1529  437.062   3.3116 -1.512939 4.572471 
1 1 1    8   12   16 o  353.499   1.9275  1249.82   13.610  1250.50   19.752  1249.21   18.779  353.588   2.7931  353.409   2.6569 0.1793518 3.854908 
1 1 1    8   12   17 o  281.034   1.7390  789.791   9.7729  782.177   13.682  797.721   13.964  279.652   2.4463  282.416   2.4722 -2.764526 3.477964 
1 1 1    8   12   18 o  173.406   1.4086  300.647   4.8838  303.960   7.0073  297.518   6.8104  174.335   2.0097  172.478   1.9743 1.856674 2.817238 
1 1 1    8   12   19 o  492.218   2.6560  2423.51   26.111  2428.62   37.950  2418.91   35.983  492.706   3.8511  491.730   3.6588 0.9758911 5.312086 
1 1 1    8   12   20 o  378.086   2.2280  1429.80   16.820  1432.01   24.498  1427.83   23.136  378.358   3.2374  377.813   3.0618 0.5452881 4.455905 
1 1 1    8   12   21 o  323.350   1.8252  1045.70   11.803  1039.04   16.577  1052.55   16.809  322.306   2.5716  324.394   2.5909 -2.088287 3.650403 
1 1 1    8   12   22 o  247.384   1.6369  610.649   8.0646  596.992   10.863  627.417   12.037  244.312   2.2232  250.457   2.4030 -6.144363 3.273734 
1 1 1    8   12   23 o  426.823   2.5171  1822.72   21.487  1820.70   30.310  1824.76   30.465  426.586   3.5526  427.060   3.5668 -0.4738464 5.034202 
1 1 1    8   12   24 o  194.857   1.8052  378.144   6.9663  391.353   10.702  368.432   9.1768  197.793   2.7053  191.921   2.3908 5.872513 3.610342 
1 1 1    8   12   25 o  139.407   1.4316  194.354   3.9883  195.128   5.7629  193.642   5.5251  139.673   2.0630  139.141   1.9854 0.5318909 2.863192 
1 1 1    8   12   26 o  263.546   1.6947  694.816   8.9321  691.323   12.665  698.273   12.599  262.886   2.4088  264.205   2.3843 -1.318970 3.389308 
1 1 1    8   12   27 o  338.792   2.2274  1148.18   15.057  1142.69   20.577  1154.51   22.092  337.928   3.0446  339.655   3.2521 -1.727692 4.454820 
1 1 1    8   12   28 o  197.624   1.5555  392.310   6.0644  400.937   7.9950  380.621   9.3061  200.200   1.9968  195.048   2.3856 5.152298 3.110975 
1 1 1    8   12   29 o   55.433   1.8974   30.725   2.1007   28.547   2.9283   33.035   3.0152   53.409   2.7414   57.457   2.6239 -4.047192 3.794778 
1 1 1    8   12   30 o   76.684   1.6446   59.302   2.4838   61.803   3.2809   55.944   3.8016   78.597   2.0872   74.771   2.5422 3.826263 3.289225 
1 1 1    8   12   31 o  110.385   1.1254  122.044   2.4681  123.307   3.3144  120.472   3.6978  111.029   1.4926  109.741   1.6848 1.287849 2.250854 
1 1 1    8   12   32 o   26.144   3.1432   7.1341   1.5596   4.8979   2.1985   9.3994   2.2128   21.657   5.1451   30.630   3.6122 -8.973125 6.286482 
1 1 1    8   12   33 o  164.282   1.0663  269.905   3.5027  266.725   4.8867  273.265   5.0232  163.288   1.4963  165.277   1.5196 -1.988846 2.132693 
1 1 1    8   12   34 o  119.026   0.9926  141.701   2.3511  141.503   3.1686  141.942   3.5069  118.936   1.3320  119.116   1.4721 -0.1798172 1.985278 
1 1 1    8   12   35 o  104.561   0.9004  109.343   1.8820  108.542   2.6192  110.198   2.7061  104.166   1.2572  104.956   1.2892 -0.7903748 1.800723 
1 1 1    8   12   36 o   80.755   1.0084   65.156   1.6205   66.148   2.4248   64.355   2.1784   81.308   1.4911   80.203   1.3581 1.105324 2.016881 
1 1 1    8   12   37 o   64.417   1.0201   41.642   1.2976   42.311   1.7121   40.738   1.9891   65.031   1.3164   63.804   1.5588 1.227192 2.040255 
1 1 1    8   12   38 o   54.610   0.9087   29.824   0.9922   28.991   1.3869   30.697   1.4201   53.829   1.2882   55.390   1.2819 -1.561245 1.817370 
1 1 1    8   12   39 o   90.826   0.7725   82.524   1.4031   83.040   1.9945   82.019   1.9744   91.107   1.0946   90.545   1.0903 0.5615616 1.544925 
1 1 1    8   12   40 o   74.517   0.6990   55.579   1.0411   57.637   1.4690   53.501   1.4757   75.905   0.9677   73.129   1.0090 2.775185 1.398014 
1 1 1    8   12   41 o   36.197   1.0042   13.321   0.7066   14.110   0.9146   12.154   1.1128   37.551   1.2178   34.842   1.5970 2.709080 2.008345 
1 1 1    8   12   42 o  110.014   0.7267  121.094   1.5988  121.571   2.2633  120.619   2.2589  110.230   1.0266  109.798   1.0287 0.4322128 1.453310 
1 1 1    8   12   43 o  134.756   0.8013  181.704   2.1594  183.218   3.0779  180.236   3.0305  135.308   1.1374  134.203   1.1291 1.104965 1.602616 
1 1 1    8   12   44 o  162.118   0.9027  263.083   2.9267  262.231   4.1123  263.957   4.1661  161.853   1.2704  162.383   1.2828 -0.5300598 1.805395 
1 1 1    8   12   45 o   82.850   0.6238   68.859   1.0282   70.638   1.3956   66.747   1.5207   84.025   0.8304   81.674   0.9310 2.351753 1.247528 
1 1 1    8   12   46 o  131.468   0.8669  172.977   2.2782  170.928   3.1630  175.186   3.2843  130.661   1.2104  132.275   1.2415 -1.613297 1.733850 
1 1 1    8   12   47 o  118.938   0.7893  141.576   1.8733  140.853   2.5615  142.408   2.7466  118.616   1.0797  119.260   1.1515 -0.6436844 1.578539 
1 1 1    8   12   48 o   79.396   0.6868   63.124   1.0877   63.418   1.4865   62.786   1.5957   79.598   0.9338   79.194   1.0075 0.4041977 1.373647 
1 1 1    8   12   49 o   17.932   1.5733   3.2126   0.5581   3.0927   0.7310   3.3802   0.8640   17.540   2.0839   18.323   2.3576 -0.7837296 3.146558 
1 1 1    8   12   50 o   21.881   1.2408   4.9086   0.5307   5.4460   0.7062   4.2116   0.8042   23.298   1.5156   20.465   1.9649 2.832891 2.481570 
1 1 1    8   12   51 o   40.598   0.7027   16.580   0.5646   17.036   0.7522   15.991   0.8544   41.246   0.9118   39.950   1.0694 1.295559 1.405331 
1 1 1    8   12   52 f   37.265   0.6935   13.863   0.5120   13.560   0.6758   14.271   0.7846   36.793   0.9184   37.737   1.0395 -0.9441986 1.387075 
1 1 1    8   12   53 o   82.341   0.5942   67.940   0.9772   68.318   1.3493   67.522   1.4170   82.587   0.8169   82.096   0.8630 0.4904404 1.188330 
1 1 1    8   12   54 o   68.268   0.5150   46.617   0.7006   45.995   0.9482   47.366   1.0398   67.771   0.6996   68.765   0.7560 -0.9940796 1.030052 
1 1 1    8   12   55 o   27.134   0.7547   7.4079   0.3670   7.4291   0.4323   7.3533   0.6943   27.227   0.7939   27.041   1.2838 0.1860123 1.509467 
1 1 1    8   12   56 o   58.302   0.4674   34.065   0.5369   34.094   0.7014   34.023   0.8343   58.343   0.6011   58.262   0.7160 0.8070374E-01 0.9348552 
1 1 1    8   12   57 o   23.626   0.5312   5.5837   0.2463   5.5222   0.3180   5.6760   0.3892   23.470   0.6775   23.781   0.8183 -0.3111210 1.062338 
1 1 1    8   12   58 o   34.194   0.3568   11.727   0.2436   12.010   0.3377   11.419   0.3518   34.628   0.4876   33.761   0.5209 0.8670540 0.7135247 
1 1 1    8   12   59 o   12.930   0.5840   1.7527   0.1287   1.5434   0.2545   1.8246   0.1492   12.370   1.0288   13.491   0.5530 -1.121407 1.168025 
1 1 1    8   12   60 f   21.165   0.5703   4.6270   0.1604   4.6687   0.1721   4.3503   0.4433   21.590   0.3985   20.739   1.0687 0.8510838 1.140560 
1 1 1    8   12   61 o   12.095   1.0490   1.5459   0.2450   1.7187   0.3204   1.3025   0.3803   12.983   1.2340   11.206   1.6968 1.776690 2.098045 
1 1 1    8   12   62 o   8.0037   1.4275   0.6907   0.2284   0.5668   0.3029   0.8539   0.3477   7.1951   2.0219   8.8122   2.0156 -1.617033 2.854938 
1 1 1    8   12   63 o   13.653   0.8087   1.9068   0.2108   1.8997   0.2617   1.9199   0.3556   13.666   0.9574   13.640   1.3035 0.2552605E-01 1.617336 
1 1 1    8   12   64 o   11.778   0.8797   1.4951   0.1919   1.6171   0.2375   1.2655   0.3258   12.586   0.9434   10.970   1.4852 1.616231 1.759453 
1 1 1    8   12   65 o   12.325   0.7349   1.5782   0.1737   1.6002   0.2179   1.5400   0.2876   12.503   0.8713   12.148   1.1837 0.3550186 1.469837 
1 1 1    8   12   66 o   5.9223   1.1911   0.4159   0.1525   0.5032   0.1941   0.2751   0.2465   6.7005   1.4873   5.1441   1.8609 1.556391 2.382223 
1 1 1    8   12   67 o   8.3375   0.9265   0.7839   0.1426   0.8571   0.1822   0.6681   0.2293   9.0384   1.0079   7.6366   1.5550 1.401765 1.853058 
1 1 1    8   12   68 o   9.0360   0.7754   0.9042   0.1314   0.9834   0.1651   0.7675   0.2169   9.7134   0.8498   8.3586   1.2973 1.354768 1.550832 
1 1 1    8   12   69 o   8.5161   0.6973   0.7776   0.1171   0.7966   0.1547   0.7521   0.1791   8.6884   0.8903   8.3437   1.0734 0.3446875 1.394575 
1 1 1    8   12   70 o   5.0608   1.0619   0.3233   0.1160   0.3523   0.1536   0.2846   0.1771   5.3648   1.4119   4.7568   1.5865 0.6079392 2.123785 
1 1 1    8   12   71 o   2.9388   0.9052  -0.0011   0.1079   0.1148   0.1455  -0.1427   0.1608   3.4280   1.3806   2.4496   1.1711 0.9783900 1.810427 
1 1 1    8   12   72 o   2.6888   0.8497  -0.0086   0.0942   0.0250   0.1348  -0.0406   0.1316   2.8521   1.2470   2.5255   1.1545 0.3265576 1.699409 
1 1 1    8   12   73 o   5.7262   0.7070   0.3673   0.0787   0.4327   0.1191   0.3165   0.1050   6.2327   0.9556   5.2196   1.0423 1.013123 1.414055 
1 1 1    8   12   74 o   3.1504   0.8456   0.1009   0.0740   0.1268   0.1057   0.0759   0.1037   3.3602   1.2181   2.9406   1.1731 0.4196544 1.691127 
1 1 1    8   12   75 o   4.8067   0.6810   0.2616   0.0641   0.3342   0.0932   0.1962   0.0884   5.5419   0.8407   4.0715   1.0715 1.470324 1.361931 
1 1 1    8   12   76 o   2.4301   0.7216   0.0238   0.0602   0.0561   0.0869  -0.0059   0.0834   2.6670   1.0698   2.1933   0.9689 0.4736691 1.443283 
1 1 1    8   12   77 o   2.3782   0.7132   0.0222   0.0591  -0.0069   0.0951   0.0404   0.0753   2.3212   1.0287   2.4352   0.9882 -0.1140354 1.426484 
1 1 1    8   12   78 o   2.8118   0.6800   0.0837   0.0464   0.1054   0.0672   0.0640   0.0641   3.0567   0.9761   2.5670   0.9471 0.4896722 1.360077 
1 1 1    8   13    0 o   60.893   2.3670   37.419   4.0508   37.419   4.0508   37.419   4.0508   60.893   3.3474   60.893   3.3474 0.000000 0.000000 
1 1 1    8   13    1 o  183.289   1.4428  335.847   5.2824  338.441   7.6795  333.518   7.2774  183.960   2.0873  182.618   1.9925 1.341980 2.885642 
1 1 1    8   13    2 o  146.226   1.9188  213.833   5.6112  215.839   7.9781  211.870   7.8935  146.904   2.7154  145.547   2.7117 1.356949 3.837508 
1 1 1    8   13    3 o  267.770   1.5965  716.950   8.5413  714.294   11.807  719.867   12.371  267.250   2.2090  268.289   2.3055 -1.039459 3.193007 
1 1 1    8   13    4 o  399.433   2.0838  1595.03   16.641  1620.52   23.927  1571.15   23.159  402.521   2.9721  396.344   2.9216 6.177063 4.167614 
1 1 1    8   13    5 o  534.220   2.6888  2854.56   28.727  2869.75   40.904  2839.78   40.353  535.622   3.8184  532.819   3.7868 2.803284 5.377675 
1 1 1    8   13    6 o  494.396   2.9704  2445.94   29.343  2464.00   40.711  2426.41   42.333  496.300   4.1014  492.492   4.2978 3.807831 5.940771 
1 1 1    8   13    7 o  152.790   1.5159  233.447   4.6248  233.878   6.7384  233.063   6.3590  152.923   2.2032  152.657   2.0828 0.2656250 3.031830 
1 1 1    8   13    8 o  225.579   1.4437  508.884   6.5129  511.470   9.2567  506.348   9.1654  226.146   2.0466  225.012   2.0366 1.135040 2.887303 
1 1 1    8   13    9 o  582.765   3.0542  3396.53   35.429  3408.77   52.775  3386.49   47.801  583.709   4.5207  581.821   4.1079 1.887512 6.108303 
1 1 1    8   13   10 o  300.967   1.6825  905.726   10.126  894.895   14.166  917.045   14.481  299.128   2.3678  302.807   2.3911 -3.679047 3.365094 
1 1 1    8   13   11 o  376.716   2.1387  1420.69   15.979  1409.97   24.166  1429.01   21.299  375.448   3.2183  377.985   2.8175 -2.537903 4.277360 
1 1 1    8   13   12 o  278.536   1.5993  775.878   8.9090  770.968   12.528  780.902   12.672  277.645   2.2562  279.428   2.2674 -1.782898 3.198663 
1 1 1    8   13   13 o  354.477   2.2381  1256.70   15.833  1254.34   21.683  1259.41   23.175  354.123   3.0615  354.831   3.2657 -0.7082520 4.476282 
1 1 1    8   13   14 o  720.156   3.5479  5189.69   51.101  5199.83   72.448  5179.67   72.088  720.854   5.0251  719.457   5.0099 1.397400 7.095859 
1 1 1    8   13   15 o  503.971   2.6024  2541.24   26.214  2553.58   36.485  2528.07   37.690  505.240   3.6107  502.703   3.7488 2.536957 5.204807 
1 1 1    8   13   16 o  495.034   2.5020  2450.62   24.763  2482.08   35.559  2421.00   34.506  498.116   3.5693  491.952   3.5071 6.164642 5.003964 
1 1 1    8   13   17 o  418.829   2.1567  1754.62   18.066  1748.36   25.468  1760.96   25.631  418.078   3.0458  419.581   3.0544 -1.503235 4.313476 
1 1 1    8   13   18 o  132.126   1.7160  174.424   4.5081  172.966   6.0445  176.252   6.7672  131.506   2.2982  132.747   2.5489 -1.240936 3.432010 
1 1 1    8   13   19 o  469.308   2.3777  2203.12   22.315  2217.52   31.825  2189.18   31.297  470.816   3.3798  467.800   3.3451 3.016357 4.755308 
1 1 1    8   13   20 o   83.929   1.8243   70.479   3.0609   68.102   4.3303   72.852   4.3272   82.514   2.6240   85.343   2.5351 -2.829567 3.648612 
1 1 1    8   13   21 o  157.088   1.5065  246.531   4.7275  252.344   6.8832  241.341   6.5043  158.838   2.1667  155.338   2.0936 3.500641 3.012938 
1 1 1    8   13   22 o  139.005   2.2297  194.323   5.7900  190.467   10.160  196.178   7.0461  137.967   3.6821  140.044   2.5157 -2.076187 4.459446 
1 1 1    8   13   23 o  195.139   1.6959  380.926   6.6155  380.093   9.5008  381.710   9.2172  194.931   2.4370  195.347   2.3592 -0.4159851 3.391830 
1 1 1    8   13   24 o  402.500   2.3749  1620.90   19.116  1632.49   27.277  1609.70   26.797  403.914   3.3766  401.087   3.3406 2.826477 4.749797 
1 1 1    8   13   25 o   45.859   2.9188   20.642   2.6366   16.225   3.4907   26.510   4.0233   40.256   4.3356   51.462   3.9090 -11.20619 5.837579 
1 1 1    8   13   26 o   78.204   1.8549   62.091   2.8307   65.883   3.6906   56.672   4.4118   81.152   2.2739   75.255   2.9313 5.896828 3.709811 
1 1 1    8   13   27 o  141.013   1.3146  199.216   3.7011  205.893   5.1437  192.048   5.3295  143.468   1.7926  138.558   1.9232 4.910843 2.629109 
1 1 1    8   13   28 o  196.375   1.3198  385.135   5.1763  374.466   7.1005  397.238   7.5622  193.478   1.8350  199.272   1.8974 -5.793762 2.639583 
1 1 1    8   13   29 o   66.105   1.6569   43.715   2.1902   42.527   3.0736   44.940   3.1218   65.192   2.3573   67.018   2.3291 -1.825180 3.313841 
1 1 1    8   13   30 o   78.123   1.2232   61.057   1.9112   60.949   2.7105   61.164   2.6952   78.055   1.7363   78.192   1.7234 -0.1376648 2.446422 
1 1 1    8   13   31 o  213.976   1.3398  457.356   5.6841  463.695   8.6513  452.541   7.5400  215.271   2.0094  212.680   1.7726 2.590591 2.679518 
1 1 1    8   13   32 o   22.403   3.1208   5.2095   1.3486   5.3799   1.9163   5.0422   1.8983   22.783   4.3609   22.023   4.4654 0.7602558 6.241591 
1 1 1    8   13   33 o  127.525   1.0310  162.581   2.6280  165.704   3.7957  159.706   3.6420  128.700   1.4746  126.350   1.4412 2.349770 2.061977 
1 1 1    8   13   34 o   95.204   0.9366   90.671   1.7834   91.217   2.5326   90.133   2.5118   95.489   1.3261   94.920   1.3231 0.5689087 1.873281 
1 1 1    8   13   35 o   56.812   1.0996   32.332   1.2413   32.620   1.6678   31.974   1.8587   57.098   1.4605   56.525   1.6441 0.5727730 2.199105 
1 1 1    8   13   36 o  104.288   0.8990  108.901   1.8691  109.970   2.5498  107.660   2.7480  104.844   1.2160  103.733   1.3246 1.111084 1.798081 
1 1 1    8   13   37 o  174.993   1.0786  306.421   3.7745  308.717   5.3804  304.195   5.2966  175.638   1.5317  174.348   1.5190 1.289948 2.157152 
1 1 1    8   13   38 o   56.318   1.0096   31.884   1.1319   34.051   1.5656   29.511   1.6385   58.334   1.3420   54.302   1.5087 4.032677 2.019156 
1 1 1    8   13   39 o   65.188   0.8405   42.505   1.0951   42.916   1.5803   42.126   1.5190   65.490   1.2065   64.886   1.1705 0.6042252 1.681032 
1 1 1    8   13   40 o   51.516   0.9376   26.607   0.9592   26.147   1.4378   26.977   1.2877   51.111   1.4065   51.921   1.2400 -0.8102150 1.875102 
1 1 1    8   13   41 o  130.955   0.8306  171.354   2.1677  174.522   3.2168  168.719   2.9338  132.058   1.2180  129.851   1.1297 2.207489 1.661204 
1 1 1    8   13   42 o   81.249   0.7016   65.764   1.1322   68.390   1.7189   63.752   1.5048   82.673   1.0396   79.825   0.9426 2.848099 1.403275 
1 1 1    8   13   43 o  129.690   0.8334  168.310   2.1537  167.971   2.9211  168.713   3.1878  129.552   1.1274  129.828   1.2277 -0.2758179 1.666818 
1 1 1    8   13   44 o   35.551   0.7678   12.607   0.5334   12.456   0.6830   12.844   0.8540   35.282   0.9680   35.820   1.1921 -0.5378189 1.535610 
1 1 1    8   13   45 o   28.553   0.8437   8.1625   0.4660   8.1641   0.5885   8.1598   0.7629   28.561   1.0303   28.545   1.3364 0.1598167E-01 1.687469 
1 1 1    8   13   46 o  114.443   0.6863  131.089   1.5706  131.283   2.2059  130.891   2.2367  114.529   0.9630  114.356   0.9779 0.1726761 1.372515 
1 1 1    8   13   47 o   17.692   1.4012   3.0368   0.3235   3.0038   0.3443   3.2863   0.9465   17.322   0.9937   18.061   2.6203 -0.7389603 2.802417 
1 1 1    8   13   48 o   78.306   0.6789   61.440   1.0589   62.005   1.4379   60.770   1.5651   78.704   0.9135   77.908   1.0044 0.7954788 1.357701 
1 1 1    8   13   49 o   39.740   0.7761   15.804   0.6124   15.685   0.8169   15.955   0.9252   39.575   1.0322   39.906   1.1593 -0.3315086 1.552173 
1 1 1    8   13   50 o   54.430   0.6015   29.653   0.6532   29.531   0.8927   29.794   0.9583   54.312   0.8219   54.549   0.8784 -0.2375107 1.202909 
1 1 1    8   13   51 o   82.634   0.5888   68.385   0.9726   68.799   1.3576   67.948   1.3941   82.893   0.8189   82.375   0.8462 0.5180054 1.177581 
1 1 1    8   13   52 o   52.519   0.5481   27.641   0.5747   27.995   0.7935   27.251   0.8336   52.875   0.7503   52.163   0.7990 0.7123795 1.096119 
1 1 1    8   13   53 f   54.397   0.5422   29.658   0.5891   29.259   0.8521   30.023   0.8152   54.044   0.7884   54.750   0.7445 -0.7062569 1.084328 
1 1 1    8   13   54 o   7.9993   1.8102   0.6415   0.3346   0.7986   0.4471   0.4415   0.5044   8.7291   2.4574   7.2695   2.6586 1.459550 3.620337 
1 1 1    8   13   55 o   28.205   0.5610   7.9450   0.3125   7.7834   0.4089   8.1720   0.4846   27.867   0.7336   28.543   0.8490 -0.6760979 1.122034 
1 1 1    8   13   56 o   15.572   0.8397   2.4450   0.2602   2.4660   0.3513   2.4195   0.3871   15.653   1.1222   15.492   1.2494 0.1603394 1.679425 
1 1 1    8   13   57 o   22.626   0.4883   5.1113   0.2203   4.8348   0.2980   5.4445   0.3272   21.956   0.6787   23.297   0.7022 -1.341036 0.9765543 
1 1 1    8   13   58 o   16.669   0.5482   2.7812   0.1814   3.2890   0.2652   2.3352   0.2486   18.097   0.7328   15.241   0.8155 2.855985 1.096360 
1 1 1    8   13   59 o   21.792   0.2827   4.7945   0.1133   4.6572   0.2041   4.8555   0.1362   21.558   0.4734   22.025   0.3091 -0.4676533 0.5654063 
1 1 1    8   13   60 o   15.171   1.0036   2.4388   0.2915   2.7274   0.3774   2.0120   0.4589   16.384   1.1518   13.958   1.6439 2.425861 2.007230 
1 1 1    8   13   61 o   16.592   0.8559   2.8823   0.2692   3.0640   0.3380   2.5671   0.4451   17.386   0.9722   15.797   1.4089 1.588802 1.711768 
1 1 1    8   13   62 f   3.8161   1.2719  -0.3491   0.2376  -0.4284   0.2951  -0.2029   0.4005   3.1937   1.5411   4.4386   2.0238 -1.244882 2.543745 
1 1 1    8   13   63 o   18.639   0.6018   3.6284   0.2115   3.8663   0.2641   3.2033   0.3530   19.568   0.6748   17.711   0.9965 1.856968 1.203532 
1 1 1    8   13   64 o   30.958   0.4658   9.7757   0.2690   9.9087   0.3275   9.5003   0.4715   31.355   0.5223   30.562   0.7713 0.7933350 0.9315022 
1 1 1    8   13   65 o   5.7834   1.3115   0.3864   0.1778   0.4746   0.2242   0.2370   0.2918   6.4439   1.7108   5.1228   1.9883 1.321140 2.622989 
1 1 1    8   13   66 o   3.3847   1.1150  -0.1829   0.1785  -0.2588   0.2291  -0.0657   0.2848   2.9171   1.3954   3.8524   1.7395 -0.9352405 2.230043 
1 1 1    8   13   67 o   7.4195   1.0567   0.6549   0.1479   0.7380   0.1879   0.5195   0.2398   8.3042   1.1313   6.5347   1.7850 1.769462 2.113348 
1 1 1    8   13   68 o   4.3029   1.1338   0.1709   0.1505   0.3223   0.1878  -0.1004   0.2514   5.1815   1.6287   3.4243   1.5779 1.757223 2.267655 
1 1 1    8   13   69 o   5.7455   1.2353   0.4320   0.1555   0.4665   0.2086   0.3889   0.2332   6.0499   1.6703   5.4410   1.8205 0.6088510 2.470595 
1 1 1    8   13   70 o   4.0974   1.0041   0.1815   0.1149   0.3383   0.1603   0.0156   0.1648   5.1283   1.4802   3.0664   1.3573 2.061868 2.008261 
1 1 1    8   13   71 o   3.7706   1.0010   0.1689   0.1023   0.1709   0.1426   0.1668   0.1467   3.7818   1.4087   3.7594   1.4226 0.2242756E-01 2.002100 
1 1 1    8   13   72 o   3.6669   0.9373   0.1538   0.0940   0.2262   0.1270   0.0663   0.1397   4.2310   1.3406   3.1028   1.3103 1.128136 1.874563 
1 1 1    8   13   73 o   3.9467   0.9113   0.1928   0.0851   0.1406   0.1262   0.2365   0.1153   3.5261   1.3229   4.3673   1.2538 -0.8412213 1.822670 
1 1 1    8   13   74 o   4.5379   0.7957   0.2423   0.0714   0.2821   0.1097   0.2131   0.0941   4.8478   1.1480   4.2279   1.1021 0.6198940 1.591431 
1 1 1    8   13   75 o   2.2054   0.7043  -0.0251   0.0662  -0.0580   0.1032  -0.0020   0.0863   2.1592   1.0010   2.2517   0.9910 -0.9243512E-01 1.408560 
1 1 1    8   13   76 o   2.5105   0.7325   0.0392   0.0593   0.0326   0.0914   0.0440   0.0779   2.5306   1.0639   2.4905   1.0073 0.4014707E-01 1.465085 
1 1 1    8   13   77 o   4.1843   0.6150   0.1921   0.0490   0.2259   0.0784   0.1705   0.0627   4.4651   0.9098   3.9035   0.8278 0.5616152 1.230035 
1 1 1    8   13   78 o   2.0248   0.6301  -0.0053   0.0487   0.0006   0.0761  -0.0094   0.0634   2.1451   0.9374   1.9044   0.8424 0.2407266 1.260258 
1 1 1    8   14    0 o  147.860   1.9041  218.861   7.9574  218.861   7.9574  218.861   7.9574  147.860   2.6929  147.860   2.6929 0.000000 0.000000 
1 1 1    8   14    1 o  806.600   3.9612  6510.88   63.902  6514.63   90.437  6507.13   90.307  806.832   5.6044  806.368   5.5996 0.4638062 7.922450 
1 1 1    8   14    2 o  480.519   2.4458  2309.52   23.503  2320.86   33.442  2298.46   33.040  481.683   3.4713  479.354   3.4463 2.329071 4.891515 
1 1 1    8   14    3 o  311.393   1.7255  969.446   10.743  983.400   15.421  956.289   14.974  313.569   2.4590  309.217   2.4214 4.351868 3.451024 
1 1 1    8   14    4 o  171.867   1.4751  295.983   5.0502  288.455   7.4282  302.454   6.8867  169.830   2.1870  173.904   1.9800 -4.074295 2.950134 
1 1 1    8   14    5 o  487.356   2.4734  2375.87   24.109  2371.45   34.043  2380.32   34.147  486.902   3.4959  487.811   3.5001 -0.9095154 4.946870 
1 1 1    8   14    6 o  763.959   3.7621  5840.33   57.480  5862.91   81.655  5818.16   80.927  765.421   5.3340  762.497   5.3067 2.924316 7.524129 
1 1 1    8   14    7 f  414.302   2.2945  1717.41   19.003  1699.28   27.220  1734.66   26.541  412.165   3.3021  416.438   3.1867 -4.272308 4.589008 
1 1 1    8   14    8 o  448.903   2.3037  2015.68   20.682  2018.87   29.339  2012.52   29.160  449.256   3.2653  448.549   3.2504 0.7066956 4.607325 
1 1 1    8   14    9 o  302.423   1.8993  914.921   11.477  911.151   16.574  918.396   15.909  301.823   2.7456  303.023   2.6251 -1.200195 3.798586 
1 1 1    8   14   10 o  441.737   2.3784  1950.91   20.909  1961.85   31.199  1941.99   28.171  442.855   3.5224  440.620   3.1967 2.234772 4.756761 
1 1 1    8   14   11 o  477.676   2.4267  2282.26   23.182  2297.64   33.042  2267.34   32.532  479.260   3.4472  476.091   3.4166 3.169067 4.853458 
1 1 1    8   14   12 f  138.712   1.6223  193.835   4.4374  201.726   5.8768  183.367   6.7682  142.022   2.0690  135.402   2.4993 6.620544 3.244560 
1 1 1    8   14   13 o  274.686   1.5857  754.627   8.7111  755.923   12.352  753.345   12.287  274.921   2.2464  274.452   2.2385 0.4690857 3.171309 
1 1 1    8   14   14 o  271.074   1.6577  735.524   8.9590  742.797   12.229  727.098   13.163  272.523   2.2436  269.624   2.4410 2.899017 3.315422 
1 1 1    8   14   15 o  138.363   1.4394  191.489   3.9827  193.030   5.5983  189.911   5.6671  138.927   2.0148  137.799   2.0563 1.127533 2.878874 
1 1 1    8   14   16 o  117.746   1.4777  138.343   3.4759  130.946   4.7869  146.594   5.0556  114.424   2.0917  121.067   2.0879 -6.643745 2.955462 
1 1 1    8   14   17 f   60.655   2.5737   36.714   3.1142   38.063   4.6023   35.574   4.2296   61.680   3.7308   59.631   3.5464 2.049038 5.147415 
1 1 1    8   14   18 o  190.157   2.0636  361.167   7.6939  364.461   12.172  358.975   9.9292  190.872   3.1884  189.441   2.6206 1.430145 4.127215 
1 1 1    8   14   19 o  175.341   1.4330  307.536   5.0245  301.086   7.1079  313.979   7.1036  173.503   2.0484  177.180   2.0046 -3.676697 2.866070 
1 1 1    8   14   20 o  342.850   1.9933  1175.77   13.667  1160.02   19.227  1191.86   19.432  340.528   2.8231  345.171   2.8148 -4.642578 3.986603 
1 1 1    8   14   21 o  134.173   1.4571  180.135   3.9082  185.783   5.5134  174.430   5.5406  136.288   2.0227  132.057   2.0978 4.230957 2.914129 
1 1 1    8   14   22 o  253.697   1.6065  643.746   8.1505  639.271   11.445  648.351   11.610  252.802   2.2636  254.591   2.2801 -1.788467 3.212910 
1 1 1    8   14   23 o   90.927   1.7266   82.971   3.1264   86.146   4.2802   79.340   4.5777   92.799   2.3062   89.054   2.5701 3.744469 3.453114 
1 1 1    8   14   24 o  172.279   1.6661  296.066   5.4839  299.816   9.2695  294.047   6.8020  173.105   2.6774  171.452   1.9836 1.652344 3.332179 
1 1 1    8   14   25 o  346.953   1.8878  1204.29   13.097  1217.62   18.725  1191.51   18.326  348.831   2.6840  345.074   2.6554 3.757813 3.775526 
1 1 1    8   14   26 o   24.362   4.0593   6.3968   2.0410   8.4807   2.6893   3.5661   3.1343   29.091   4.6222   19.634   6.6744 9.457216 8.118601 
1 1 1    8   14   27 f  112.077   1.2187  125.513   2.7281  123.148   3.7473  128.179   3.9795  110.955   1.6887  113.198   1.7577 -2.242264 2.437463 
1 1 1    8   14   28 o   89.042   1.2903   79.353   2.2958   78.327   3.3032   80.313   3.1932   88.484   1.8665   89.600   1.7819 -1.116455 2.580537 
1 1 1    8   14   29 o  213.703   1.2839  456.912   5.4871  457.892   7.7172  455.909   7.8034  213.936   1.8036  213.470   1.8278 0.4651947 2.567828 
1 1 1    8   14   30 o  258.154   1.4816  666.798   7.6394  665.033   10.529  668.759   11.101  257.798   2.0421  258.510   2.1472 -0.7122192 2.963168 
1 1 1    8   14   31 o  175.008   1.1418  306.457   3.9948  304.940   5.7258  307.896   5.5762  174.584   1.6398  175.431   1.5893 -0.8464966 2.283625 
1 1 1    8   14   32 o  111.393   1.1384  124.561   2.4706  122.302   3.9527  126.009   3.1650  110.555   1.7877  112.231   1.4100 -1.676445 2.276846 
1 1 1    8   14   33 o   84.334   1.0458   70.963   1.7556   73.107   2.6298   69.239   2.3580   85.478   1.5383   83.190   1.4172 2.288055 2.091610 
1 1 1    8   14   34 o  156.634   1.0461  245.354   3.2750  249.047   4.7308  241.954   4.5383  157.764   1.4993  155.504   1.4592 2.260361 2.092203 
1 1 1    8   14   35 o  111.630   0.9552  124.700   2.1273  124.961   2.9096  124.400   3.1181  111.758   1.3017  111.502   1.3982 0.2554932 1.910385 
1 1 1    8   14   36 o   39.815   1.6559   15.885   1.3005   15.853   2.0116   15.908   1.7046   39.774   2.5288   39.855   2.1384 -0.8156967E-01 3.311731 
1 1 1    8   14   37 o   40.455   1.2792   16.386   1.0343   16.385   1.4360   16.388   1.4909   40.454   1.7748   40.456   1.8426 -0.1804352E-02 2.558331 
1 1 1    8   14   38 o   46.530   1.0793   21.664   1.0017   21.577   1.3669   21.766   1.4723   46.430   1.4720   46.630   1.5787 -0.1993828 2.158507 
1 1 1    8   14   39 o   53.380   0.9141   28.515   0.9759   28.639   1.3865   28.392   1.3738   53.495   1.2959   53.264   1.2896 0.2306938 1.828220 
1 1 1    8   14   40 o  158.823   0.9713  252.470   3.0852  251.094   4.3324  253.886   4.3945  158.385   1.3677  159.262   1.3797 -0.8769226 1.942681 
1 1 1    8   14   41 o   96.966   0.7531   94.085   1.4604   93.965   2.0580   94.206   2.0729   96.904   1.0619   97.028   1.0682 -0.1240768 1.506179 
1 1 1    8   14   42 o  160.284   0.9589  257.209   3.0739  257.703   4.3534  256.718   4.3409  160.438   1.3567  160.131   1.3554 0.3068695 1.917779 
1 1 1    8   14   43 o   37.333   0.9297   13.935   0.6898   14.129   1.0388   13.782   0.9225   37.563   1.3828   37.103   1.2432 0.4596443 1.859436 
1 1 1    8   14   44 o   50.583   0.6413   25.590   0.6445   25.487   0.8626   25.722   0.9698   50.469   0.8546   50.698   0.9564 -0.2283707 1.282624 
1 1 1    8   14   45 o  110.596   0.6619  122.416   1.4640  122.641   2.0639  122.188   2.0769  110.698   0.9322  110.493   0.9399 0.2050171 1.323757 
1 1 1    8   14   46 o   23.174   0.9300   5.4675   0.4144   5.7249   0.5259   5.0458   0.6731   23.911   1.0997   22.436   1.5001 1.475542 1.860060 
1 1 1    8   14   47 o   23.800   0.7935   5.7204   0.3623   5.8465   0.4550   5.5021   0.5987   24.167   0.9414   23.434   1.2775 0.7329693 1.586911 
1 1 1    8   14   48 o   31.742   0.5572   10.153   0.3465   10.446   0.4507   9.7289   0.5418   32.309   0.6976   31.175   0.8690 1.134348 1.114318 
1 1 1    8   14   49 o   28.087   0.7494   7.9139   0.2676   7.9170   0.2844   7.8898   0.7914   28.131   0.5055   28.043   1.4110 0.8859062E-01 1.498813 
1 1 1    8   14   50 o   68.408   0.6005   46.882   0.8211   47.784   1.1506   45.945   1.1722   69.081   0.8328   67.735   0.8653 1.345932 1.200903 
1 1 1    8   14   51 o   42.255   0.7352   17.655   0.5999   18.824   1.0009   16.999   0.7495   43.320   1.1553   41.191   0.9098 2.129086 1.470481 
1 1 1    8   14   52 o   62.459   0.5919   38.974   0.7352   40.134   1.1063   38.056   0.9840   63.284   0.8741   61.634   0.7982 1.649677 1.183701 
1 1 1    8   14   53 o   38.318   0.5426   14.709   0.4149   14.693   0.5675   14.727   0.6081   38.298   0.7408   38.338   0.7930 -0.3932190E-01 1.085255 
1 1 1    8   14   54 o   21.037   0.9717   4.3843   0.3676   4.2904   0.4316   4.6325   0.7017   20.667   1.0442   21.406   1.6390 -0.7389774 1.943404 
1 1 1    8   14   55 o   17.257   0.8171   3.0083   0.2803   3.1050   0.3798   2.8927   0.4153   17.569   1.0809   16.944   1.2255 0.6254044 1.634101 
1 1 1    8   14   56 o   15.217   0.7921   2.3348   0.2405   2.3547   0.3296   2.3122   0.3516   15.291   1.0779   15.143   1.1610 0.1474104 1.584219 
1 1 1    8   14   57 o   12.695   0.8771   1.6405   0.2212   1.7590   0.3036   1.5065   0.3230   13.197   1.1505   12.193   1.3244 1.003804 1.754273 
1 1 1    8   14   58 o   9.6649   0.9532   0.9494   0.1841   0.9970   0.2619   0.9029   0.2589   9.9073   1.3217   9.4224   1.3739 0.4848909 1.906416 
1 1 1    8   14   59 o   21.279   0.2568   4.5770   0.1006   4.4260   0.1806   4.6449   0.1212   21.016   0.4297   21.542   0.2812 -0.5264587 0.5135503 
1 1 1    8   14   60 o   27.507   0.6875   7.7004   0.3750   7.9720   0.5045   7.3650   0.5607   28.077   0.8984   26.936   1.0408 1.141216 1.374956 
1 1 1    8   14   61 o   22.032   0.7908   4.9587   0.3482   4.7862   0.4945   5.1285   0.4905   21.642   1.1424   22.422   1.0938 -0.7805214 1.581544 
1 1 1    8   14   62 o   27.678   0.6231   7.6901   0.3297   7.4788   0.4077   8.0897   0.5607   27.194   0.7496   28.162   0.9955 -0.9684792 1.246168 
1 1 1    8   14   63 o   8.5814   1.4996   0.8573   0.2580   0.7180   0.3685   0.9912   0.3614   7.8331   2.2392   9.3298   1.9952 -1.496692 2.999108 
1 1 1    8   14   64 o   11.135   1.1357   1.3292   0.2508   1.1204   0.3358   1.5925   0.3771   10.131   1.6574   12.140   1.5533 -2.009245 2.271486 
1 1 1    8   14   65 o   7.0379   1.4109   0.5978   0.2073   0.6022   0.3042   0.5939   0.2833   7.0402   2.0416   7.0357   1.9479 0.4472733E-02 2.821828 
1 1 1    8   14   66 f   4.3113   1.1514   0.1153   0.1587   0.3445   0.2164  -0.1512   0.2334   5.4190   1.7532   3.2036   1.4929 2.215455 2.302710 
1 1 1    8   14   67 o   4.2495   1.1119   0.1864   0.1269   0.2273   0.1708   0.1361   0.1895   4.5057   1.5565   3.9933   1.5881 0.5124018 2.223713 
1 1 1    8   14   68 o   11.558   0.4893   1.4097   0.1102   1.5325   0.1449   1.2414   0.1697   12.220   0.5930   10.897   0.7784 1.322378 0.9786052 
1 1 1    8   14   69 o   13.287   0.4889   1.8906   0.1251   1.6617   0.1980   2.0428   0.1615   12.508   0.7916   14.065   0.5740 -1.556888 0.9778119 
1 1 1    8   14   70 o   7.9068   0.5795   0.6795   0.0908   0.6954   0.1217   0.6596   0.1364   8.0574   0.7551   7.7562   0.8791 0.3011236 1.158914 
1 1 1    8   14   71 o   2.5860   0.8236  -0.0202   0.0910   0.0239   0.1165  -0.0893   0.1458   2.7000   1.1698   2.4719   1.1596 0.2280426 1.647150 
1 1 1    8   14   72 o   4.2439   0.8286   0.2261   0.0776   0.2992   0.1031   0.1305   0.1179   5.0628   1.0528   3.4251   1.2799 1.637784 1.657244 
1 1 1    8   14   73 o   3.1960   0.8331   0.1060   0.0714   0.1472   0.1038   0.0690   0.0984   3.5389   1.2142   2.8532   1.1410 0.6856780 1.666190 
1 1 1    8   14   74 o   2.2996   0.7164  -0.0029   0.0644  -0.0157   0.0918   0.0095   0.0902   2.2339   0.9990   2.3654   1.0271 -0.1314969 1.432811 
1 1 1    8   14   75 o   3.0874   0.7375   0.1057   0.0541   0.1206   0.0794   0.0927   0.0740   3.2461   1.0624   2.9286   1.0233 0.3174591 1.475045 
1 1 1    8   14   76 o   3.0811   0.6896   0.1073   0.0492   0.0725   0.0728   0.1367   0.0668   2.7131   1.0073   3.4491   0.9419 -0.7359996 1.379106 
1 1 1    8   14   77 o   2.1305   0.6277   0.0200   0.0447   0.0069   0.0649   0.0318   0.0616   2.0453   0.8795   2.2156   0.8958 -0.1702483 1.255330 
1 1 1    8   15    0 o  272.941   2.0959  745.320   16.176  745.320   16.176  745.320   16.176  272.941   2.9640  272.941   2.9640 0.000000 0.000000 
1 1 1    8   15    1 o  598.651   2.9854  3584.94   35.739  3552.55   50.034  3618.68   51.067  595.893   4.1983  601.409   4.2456 -5.516479 5.970831 
1 1 1    8   15    2 o  457.675   2.3437  2095.00   21.451  2112.85   30.616  2077.79   30.064  459.589   3.3308  455.762   3.2982 3.827362 4.687428 
1 1 1    8   15    3 o  625.752   3.4977  3919.46   43.750  3959.67   61.048  3877.01   62.731  629.060   4.8523  622.444   5.0391 6.616333 6.995493 
1 1 1    8   15    4 o  802.613   3.9477  6447.13   63.368  6466.86   89.977  6427.72   89.259  803.829   5.5968  801.396   5.5690 2.433105 7.895411 
1 1 1    8   15    5 o  816.217   4.0080  6667.66   65.426  6641.27   92.097  6694.55   92.960  814.588   5.6530  817.845   5.6832 -3.257446 8.015966 
1 1 1    8   15    6 o  385.260   2.0279  1484.58   15.625  1486.40   22.131  1482.77   22.064  385.495   2.8704  385.025   2.8652 0.4708557 4.055748 
1 1 1    8   15    7 o  265.579   1.6065  705.352   8.5217  704.084   11.751  706.757   12.377  265.328   2.2144  265.829   2.3280 -0.5012512 3.212916 
1 1 1    8   15    8 o  198.746   1.6792  395.185   6.3604  394.657   10.772  395.468   7.8809  198.639   2.7114  198.853   1.9816 -0.2134247 3.358305 
1 1 1    8   15    9 o  267.452   1.9857  715.234   10.588  718.325   15.621  712.607   14.402  267.984   2.9145  266.919   2.6978 1.064056 3.971424 
1 1 1    8   15   10 o  438.596   2.2547  1924.03   19.777  1908.58   27.758  1939.95   28.183  436.809   3.1774  440.383   3.1998 -3.574341 4.509416 
1 1 1    8   15   11 o  312.106   1.7273  973.755   10.778  956.080   14.996  992.642   15.501  309.178   2.4251  315.034   2.4603 -5.855438 3.454557 
1 1 1    8   15   12 o  308.569   1.9389  954.161   11.837  964.964   15.683  939.860   18.045  310.608   2.5246  306.530   2.9434 4.077972 3.877752 
1 1 1    8   15   13 o  408.771   2.4622  1670.68   19.998  1663.59   26.762  1679.64   30.091  407.799   3.2813  409.742   3.6720 -1.943085 4.924463 
1 1 1    8   15   14 o  281.820   1.7959  792.733   10.096  772.812   13.715  816.292   14.915  277.965   2.4671  285.674   2.6104 -7.708801 3.591763 
1 1 1    8   15   15 o  241.582   1.5969  583.473   7.7115  591.369   11.115  576.144   10.708  243.157   2.2856  240.008   2.2307 3.149353 3.193732 
1 1 1    8   15   16 o  502.320   2.7645  2524.71   27.772  2509.46   39.085  2540.26   39.470  500.789   3.9023  503.851   3.9168 -3.062469 5.529013 
1 1 1    8   15   17 o  126.104   1.8553  159.626   4.6618  150.353   6.7600  168.035   6.4375  122.598   2.7570  129.611   2.4834 -7.012726 3.710552 
1 1 1    8   15   18 o  455.540   2.5292  2076.18   23.041  2092.62   32.887  2060.33   32.290  457.310   3.5957  453.771   3.5580 3.538452 5.058465 
1 1 1    8   15   19 o  337.929   1.9657  1142.42   13.285  1142.03   18.805  1142.81   18.771  337.871   2.7829  337.987   2.7768 -0.1157227 3.931345 
1 1 1    8   15   20 o  142.678   1.4493  203.685   4.1308  202.211   5.9770  205.033   5.7154  142.183   2.1019  143.173   1.9960 -0.9903717 2.898558 
1 1 1    8   15   21 o  248.369   1.5505  617.271   7.6950  611.981   11.097  622.171   10.680  247.342   2.2432  249.396   2.1412 -2.054382 3.101069 
1 1 1    8   15   22 o  342.431   1.8811  1174.15   12.849  1159.93   18.803  1186.61   17.600  340.477   2.7612  344.385   2.5553 -3.907990 3.762186 
1 1 1    8   15   23 o  211.345   1.3197  446.982   5.5709  450.375   7.6980  443.252   8.0721  212.189   1.8140  210.501   1.9174 1.688263 2.639457 
1 1 1    8   15   24 o  267.030   1.6094  714.330   8.5728  727.361   11.769  699.597   12.513  269.633   2.1823  264.426   2.3661 5.206970 3.218851 
1 1 1    8   15   25 o  115.784   1.1784  134.129   2.7262  134.820   3.7802  133.380   3.9354  116.096   1.6281  115.473   1.7040 0.6233673 2.356743 
1 1 1    8   15   26 o  177.565   1.2798  315.354   4.4966  315.019   5.9400  315.804   6.8819  177.459   1.6736  177.670   1.9367 -0.2112122 2.559658 
1 1 1    8   15   27 o   25.332   3.2787   6.6045   1.6148   7.1728   2.2153   5.9602   2.3589   26.751   4.1405   23.914   5.0847 2.837746 6.557337 
1 1 1    8   15   28 o   56.430   1.4451   31.831   1.6288   31.268   2.2386   32.465   2.3743   55.901   2.0023   56.959   2.0842 -1.057983 2.890173 
1 1 1    8   15   29 o   47.451   1.6698   22.547   1.5836   21.618   2.2400   23.475   2.2392   46.473   2.4100   48.430   2.3118 -1.956852 3.339541 
1 1 1    8   15   30 o  152.471   1.1799  232.175   3.5848  227.902   4.8455  237.342   5.3280  150.927   1.6053  154.015   1.7297 -3.088089 2.359816 
1 1 1    8   15   31 o   96.582   1.0227   93.317   1.9754   93.935   2.8128   92.715   2.7750   96.898   1.4514   96.266   1.4413 0.6310883 2.045475 
1 1 1    8   15   32 o  105.250   1.0121  110.697   2.1285  113.894   3.0915  107.815   2.9348  106.692   1.4488  103.808   1.4136 2.884956 2.024150 
1 1 1    8   15   33 o   87.601   0.9553   76.800   1.6732   77.893   2.3495   75.675   2.3835   88.235   1.3314   86.968   1.3703 1.266754 1.910583 
1 1 1    8   15   34 o   58.151   1.0932   33.798   1.2702   31.792   1.7650   35.952   1.8293   56.363   1.5657   59.939   1.5260 -3.575970 2.186363 
1 1 1    8   15   35 f   58.742   1.0626   34.320   1.2437   32.192   1.6719   36.956   1.8609   56.717   1.4739   60.767   1.5312 -4.050041 2.125292 
1 1 1    8   15   36 o   93.399   1.1323   87.288   2.1131   88.034   3.0608   86.608   2.9208   93.778   1.6319   93.019   1.5700 0.7590866 2.264525 
1 1 1    8   15   37 o  148.346   1.0841  219.370   3.1831  214.156   4.1871  226.509   4.8994  146.277   1.4312  150.416   1.6286 -4.139832 2.168145 
1 1 1    8   15   38 o   35.058   1.4016   12.129   0.9744   14.548   1.4769   10.265   1.2967   38.108   1.9377   32.008   2.0255 6.100163 2.803119 
1 1 1    8   15   39 o   23.812   1.7528   5.6914   0.8341   5.9572   1.1793   5.4254   1.1798   24.370   2.4195   23.254   2.5368 1.116655 3.505628 
1 1 1    8   15   40 o   49.923   0.9074   24.947   0.9060   24.972   1.2803   24.922   1.2821   49.948   1.2816   49.898   1.2848 0.5037308E-01 1.814732 
1 1 1    8   15   41 o   11.459   2.5692   1.1392   0.7097   0.3840   0.9575   2.0598   1.0571   8.8803   3.5561   14.038   3.7091 -5.157845 5.138418 
1 1 1    8   15   42 o   84.166   0.7078   70.803   1.1901   72.656   1.7325   69.148   1.6376   85.207   1.0167   83.126   0.9850 2.081024 1.415577 
1 1 1    8   15   43 o   79.340   0.6839   62.972   1.0839   63.478   1.5749   62.516   1.4941   79.641   0.9888   79.038   0.9451 0.6027908 1.367830 
1 1 1    8   15   44 o   78.199   0.6643   61.214   1.0385   60.765   1.4883   61.640   1.4499   77.918   0.9551   78.479   0.9237 -0.5611115 1.328688 
1 1 1    8   15   45 o   38.657   0.7704   14.943   0.5911   15.117   0.8951   14.809   0.7870   38.852   1.1520   38.461   1.0231 0.3911209 1.540745 
1 1 1    8   15   46 o   7.5226   2.0232   0.3999   0.4116   0.3978   0.5209   0.4034   0.6718   7.2172   2.6918   7.8280   3.0212 -0.6108141 4.046379 
1 1 1    8   15   47 o   45.898   0.5625   21.070   0.5128   20.959   0.6848   21.211   0.7736   45.763   0.7482   46.033   0.8403 -0.2699318 1.125098 
1 1 1    8   15   48 o   44.031   0.5371   19.432   0.4705   19.671   0.6358   19.142   0.6995   44.333   0.7170   43.729   0.7998 0.6039886 1.074170 
1 1 1    8   15   49 o   28.021   0.7821   7.9301   0.4185   7.6628   0.6996   8.0790   0.5222   27.641   1.2654   28.401   0.9193 -0.7605858 1.564107 
1 1 1    8   15   50 o   46.681   0.4882   21.778   0.4507   22.061   0.6929   21.571   0.5934   46.940   0.7381   46.422   0.6391 0.5174637 0.9763273 
1 1 1    8   15   51 o   15.110   1.3898   2.3369   0.4138   2.5344   0.5558   2.0912   0.6199   15.852   1.7531   14.368   2.1571 1.483871 2.779641 
1 1 1    8   15   52 o   88.188   0.6117   77.834   1.0766   76.215   1.4689   79.713   1.5826   87.204   0.8422   89.172   0.8874 -1.967857 1.223427 
1 1 1    8   15   53 o   18.724   1.2235   3.5573   0.4082   3.5694   0.4794   3.5255   0.7781   18.833   1.2729   18.616   2.0898 0.2164421 2.446959 
1 1 1    8   15   54 o   28.871   0.5612   8.3433   0.3233   8.1174   0.4398   8.6086   0.4767   28.449   0.7730   29.293   0.8136 -0.8434830 1.122328 
1 1 1    8   15   55 o   16.146   0.8450   2.6295   0.2728   2.6139   0.3905   2.6444   0.3811   16.097   1.2131   16.195   1.1766 -0.9772873E-01 1.689956 
1 1 1    8   15   56 o   7.2780   1.4939   0.5577   0.2306   0.5014   0.3207   0.6179   0.3318   6.9393   2.1174   7.6167   2.1081 -0.6773949 2.987857 
1 1 1    8   15   57 o   12.881   0.7354   1.6720   0.1893   1.6075   0.2609   1.7437   0.2749   12.620   1.0339   13.142   1.0460 -0.5222368 1.470727 
1 1 1    8   15   58 o   7.6259   1.0915   0.6106   0.1634   0.7698   0.2347   0.4609   0.2276   8.6881   1.3509   6.5637   1.7148 2.124421 2.182955 
1 1 1    8   15   59 o   11.388   0.5298   1.2958   0.1160   1.3465   0.1944   1.2678   0.1445   11.549   0.8418   11.228   0.6436 0.3203812 1.059616 
1 1 1    8   15   60 o   5.1964   1.5329   0.1034   0.2652   0.1342   0.3623   0.0678   0.3894   5.2396   2.1533   5.1532   2.1824 0.8635473E-01 3.065870 
1 1 1    8   15   61 o   16.966   0.8186   2.9815   0.2741   3.1670   0.3667   2.7467   0.4125   17.611   1.0410   16.322   1.2636 1.289831 1.637208 
1 1 1    8   15   62 o   9.0353   1.0937   0.8531   0.1905   0.6739   0.2495   1.1040   0.2952   7.8226   1.6463   10.248   1.4401 -2.425508 2.187315 
1 1 1    8   15   63 o   20.973   0.4616   4.4759   0.1907   4.5662   0.2507   4.3517   0.2940   21.251   0.5898   20.695   0.7103 0.5563774 0.9232070 
1 1 1    8   15   64 f   16.815   0.4960   2.9033   0.1638   3.0061   0.2149   2.7606   0.2532   17.206   0.6244   16.424   0.7707 0.7824955 0.9919141 
1 1 1    8   15   65 o   9.4532   0.7621   0.9465   0.1413   0.9554   0.1835   0.9335   0.2213   9.5609   0.9596   9.3456   1.1842 0.2153358 1.524220 
1 1 1    8   15   66 o   5.7407   1.0908   0.3869   0.1267   0.3755   0.1660   0.4028   0.1961   5.6788   1.4549   5.8025   1.6257 -0.1237211 2.181673 
1 1 1    8   15   67 f   4.4159   1.0871   0.2136   0.1172   0.1674   0.1534   0.2782   0.1814   3.9971   1.4660   4.8346   1.6056 -0.8375130 2.174194 
1 1 1    8   15   68 f   4.2350   1.0076   0.1913   0.1071   0.0845   0.1423   0.3305   0.1625   3.3208   1.3546   5.1491   1.4921 -1.828276 2.015254 
1 1 1    8   15   69 o   8.8627   0.5571   0.8366   0.0976   0.7987   0.1274   0.8904   0.1517   8.6614   0.7355   9.0640   0.8370 -0.4026308 1.114250 
1 1 1    8   15   70 o   3.5989   0.9492   0.1492   0.0916   0.1474   0.1275   0.1510   0.1316   3.5809   1.3326   3.6169   1.3522 -0.3600144E-01 1.898424 
1 1 1    8   15   71 o   3.5197   0.8877   0.1428   0.0789   0.1275   0.1073   0.1607   0.1164   3.3706   1.2270   3.6688   1.2832 -0.2981281 1.775408 
1 1 1    8   15   72 o   2.5133   0.7631  -0.0026   0.0749   0.0792   0.1005  -0.1045   0.1122   2.9450   1.1612   2.0816   0.9903 0.8633695 1.526156 
1 1 1    8   15   73 o   3.2275   0.7938   0.1172   0.0629   0.1142   0.0875   0.1203   0.0903   3.1942   1.1134   3.2607   1.1316 -0.6656075E-01 1.587573 
1 1 1    8   15   74 o   2.3076   0.7003   0.0049   0.0598   0.0478   0.0858  -0.0357   0.0834   2.5914   1.0536   2.0239   0.9230 0.5675092 1.400686 
1 1 1    8   15   75 f   2.5049   0.6876   0.0429   0.0531  -0.0115   0.0765   0.0937   0.0738   2.0708   0.9195   2.9390   1.0227 -0.8682442 1.375246 
1 1 1    8   15   76 o   1.9173   0.6086  -0.0233   0.0490   0.0026   0.0708  -0.0472   0.0679   2.0912   0.9089   1.7435   0.8097 0.3477719 1.217248 
1 1 1    8   16    0 o  155.069   1.4271  240.600   6.2569  240.600   6.2569  240.600   6.2569  155.069   2.0182  155.069   2.0182 0.000000 0.000000 
1 1 1    8   16    1 o  371.894   2.5546  1383.30   18.997  1396.04   27.204  1371.18   26.540  373.564   3.6411  370.225   3.5843 3.338776 5.109289 
1 1 1    8   16    2 o  114.660   1.5725  131.489   3.6059  131.553   5.0860  131.424   5.1132  114.688   2.2173  114.632   2.2303 0.5667114E-01 3.144933 
1 1 1    8   16    3 o  247.316   1.7850  611.523   8.8076  615.233   12.932  608.314   12.028  248.014   2.6072  246.618   2.4386 1.395462 3.569923 
1 1 1    8   16    4 o  220.758   1.5152  487.553   6.6634  485.734   9.8625  489.081   9.0382  220.377   2.2376  221.138   2.0436 -0.7607117 3.030385 
1 1 1    8   16    5 o  384.675   2.0212  1479.53   15.545  1458.64   21.656  1501.74   22.326  381.875   2.8355  387.475   2.8810 -5.599915 4.042330 
1 1 1    8   16    6 o  305.357   2.1018  932.685   12.730  932.685   16.947  932.685   19.283  305.362   2.7749  305.352   3.1575 0.1065063E-01 4.203542 
1 1 1    8   16    7 o  457.102   2.3367  2090.13   21.362  2085.66   30.164  2094.63   30.258  456.612   3.3030  457.592   3.3063 -0.9808960 4.673478 
1 1 1    8   16    8 o  154.533   1.8168  237.264   5.4641  245.662   8.8814  232.149   6.9311  156.715   2.8336  152.351   2.2747 4.364075 3.633670 
1 1 1    8   16    9 o  144.706   1.5636  209.644   4.5191  204.665   6.5161  214.257   6.2728  143.049   2.2776  146.364   2.1429 -3.315262 3.127177 
1 1 1    8   16   10 o  495.143   2.7402  2452.72   27.132  2467.98   38.744  2438.03   38.007  496.653   3.9005  493.634   3.8497 3.018433 5.480336 
1 1 1    8   16   11 o  384.918   2.3378  1480.25   17.864  1466.30   23.804  1498.24   27.029  382.853   3.1088  386.983   3.4923 -4.129852 4.675546 
1 1 1    8   16   12 o  299.422   2.0063  898.023   11.875  904.871   15.677  888.805   18.188  300.770   2.6061  298.073   3.0510 2.697052 4.012563 
1 1 1    8   16   13 o  494.137   2.8078  2443.31   27.713  2444.15   40.231  2442.56   38.230  494.209   4.0702  494.065   3.8689 0.1432800 5.615643 
1 1 1    8   16   14 f  110.137   1.7401  121.151   3.8299  116.557   5.2909  126.209   5.5509  107.947   2.4507  112.327   2.4709 -4.380142 3.480118 
1 1 1    8   16   15 o  188.993   1.5813  357.397   5.9735  371.595   8.4519  343.227   8.4438  192.745   2.1925  185.240   2.2792 7.505020 3.162526 
1 1 1    8   16   16 o  214.989   1.6358  462.711   7.0257  471.713   9.7635  453.045   10.118  217.161   2.2480  212.818   2.3771 4.343643 3.271667 
1 1 1    8   16   17 o  228.253   1.4657  520.859   6.6890  531.252   9.6071  511.081   9.3187  230.461   2.0843  226.044   2.0613 4.416885 2.931418 
1 1 1    8   16   18 o  340.468   1.8803  1159.68   12.803  1161.56   18.152  1157.83   18.062  340.742   2.6636  340.194   2.6547 0.5476685 3.760564 
1 1 1    8   16   19 o  152.740   1.4039  233.941   4.2472  237.723   5.6529  229.039   6.4357  154.164   1.8334  151.316   2.1266 2.848129 2.807797 
1 1 1    8   16   20 o   69.349   2.0053   48.126   2.7811   48.222   3.9133   48.029   3.9532   69.419   2.8186   69.279   2.8531 0.1399536 4.010577 
1 1 1    8   16   21 o  231.972   1.4209  538.312   6.5923  539.071   9.3289  537.555   9.3168  232.135   2.0094  231.809   2.0096 0.3267212 2.841831 
1 1 1    8   16   22 o  201.796   1.4274  407.675   5.6948  405.415   8.7278  409.351   7.5149  201.302   2.1678  202.290   1.8575 -0.9874420 2.854753 
1 1 1    8   16   23 o  188.008   1.3156  353.585   4.9466  355.710   7.0277  351.498   6.9637  188.568   1.8634  187.449   1.8575 1.119522 2.631107 
1 1 1    8   16   24 o  129.208   1.2033  167.024   3.1087  168.020   4.3578  165.992   4.4360  129.601   1.6812  128.816   1.7218 0.7855225 2.406500 
1 1 1    8   16   25 o  185.174   1.2183  343.034   4.5118  343.772   6.3641  342.287   6.3974  185.375   1.7165  184.973   1.7293 0.4014587 2.436574 
1 1 1    8   16   26 o  163.915   1.1835  268.786   3.8797  267.382   5.4685  270.209   5.5051  163.484   1.6725  164.346   1.6749 -0.8618927 2.366937 
1 1 1    8   16   27 o   28.920   2.8423   8.7977   1.5225   11.689   2.1386   5.8267   2.1679   34.161   3.1301   23.679   4.7452 10.48247 5.684607 
1 1 1    8   16   28 o   80.538   1.1396   64.899   1.8352   66.667   2.6006   63.145   2.5901   81.631   1.5929   79.445   1.6301 2.185982 2.279154 
1 1 1    8   16   29 o   87.456   1.0550   76.456   1.8442   80.463   2.6473   72.678   2.5705   89.680   1.4760   85.231   1.5079 4.449333 2.110076 
1 1 1    8   16   30 o   99.667   0.9913   99.349   1.9757  101.203   2.8280   97.581   2.7614  100.575   1.4059   98.759   1.3980 1.815887 1.982694 
1 1 1    8   16   31 o   31.306   1.9221   9.8109   1.2024   9.2516   1.6743   10.407   1.7279   30.385   2.7552   32.228   2.6808 -1.842747 3.844227 
1 1 1    8   16   32 o  107.828   0.9384  116.280   2.0231  118.487   2.9018  114.192   2.8221  108.823   1.3333  106.833   1.3208 1.990204 1.876717 
1 1 1    8   16   33 o   43.835   1.5738   19.166   1.3461   19.604   2.1665   18.890   1.7179   44.234   2.4489   43.435   1.9776 0.7986031 3.147670 
1 1 1    8   16   34 o   76.775   0.9530   58.917   1.4565   59.644   2.1727   58.324   1.9629   77.202   1.4071   76.347   1.2855 0.8546524 1.905931 
1 1 1    8   16   35 o   96.494   0.8494   93.173   1.6390   93.636   2.3023   92.697   2.3338   96.738   1.1900   96.251   1.2123 0.4873886 1.698748 
1 1 1    8   16   36 o   60.796   1.0495   36.527   1.2578   34.400   1.6267   39.690   1.9834   58.626   1.3873   62.965   1.5750 -4.338940 2.098905 
1 1 1    8   16   37 o   86.983   0.8132   75.721   1.4130   75.954   1.9518   75.463   2.0481   87.125   1.1201   86.841   1.1793 0.2845917 1.626450 
1 1 1    8   16   38 o   88.446   0.7902   78.292   1.3963   78.546   1.9321   78.014   2.0201   88.598   1.0904   88.294   1.1440 0.3037949 1.580386 
1 1 1    8   16   39 o  111.312   0.8882  123.843   1.9391  123.122   2.5043  124.924   3.0644  110.918   1.1289  111.706   1.3716 -0.7879333 1.776449 
1 1 1    8   16   40 o   47.522   0.9231   22.538   0.8758   23.784   1.2870   21.464   1.1951   48.741   1.3203   46.303   1.2905 2.437546 1.846239 
1 1 1    8   16   41 o   26.266   1.3677   6.9303   0.7171   6.5022   1.0212   7.3467   1.0072   25.461   2.0054   27.070   1.8604 -1.608671 2.735488 
1 1 1    8   16   42 f   41.125   0.8982   16.936   0.7388   16.941   1.0465   16.931   1.0431   41.131   1.2722   41.119   1.2684 0.1164627E-01 1.796488 
1 1 1    8   16   43 o   53.667   0.7387   28.815   0.7927   28.009   1.1059   29.667   1.1367   52.895   1.0454   54.438   1.0440 -1.543030 1.477444 
1 1 1    8   16   44 f   67.274   0.7286   45.074   0.9568   46.380   1.5402   44.253   1.2209   68.055   1.1316   66.492   0.9181 1.563042 1.457209 
1 1 1    8   16   45 o   35.362   0.8235   12.503   0.5783   12.709   0.8741   12.343   0.7712   35.618   1.2271   35.107   1.0984 0.5110435 1.646913 
1 1 1    8   16   46 o   9.2383   2.2311   0.7583   0.4955   1.0482   0.7590   0.5430   0.6542   10.260   3.2798   8.2164   3.0255 2.043754 4.462129 
1 1 1    8   16   47 o   81.329   0.5696   66.276   0.9238   65.359   1.3531   67.077   1.2644   80.798   0.8374   81.860   0.7723 -1.062523 1.139115 
1 1 1    8   16   48 f   13.864   1.2729   1.8732   0.3473   1.5726   0.4468   2.3322   0.5521   12.503   1.7868   15.225   1.8133 -2.721696 2.545713 
1 1 1    8   16   49 o   48.839   0.5261   23.865   0.5085   24.008   0.7783   23.758   0.6718   48.962   0.7948   48.715   0.6895 0.2466469 1.052177 
1 1 1    8   16   50 o   15.514   0.9251   2.3293   0.2810   1.9992   0.3556   2.8774   0.4583   14.108   1.2604   16.920   1.3544 -2.811518 1.850172 
1 1 1    8   16   51 o   12.578   0.9860   1.5845   0.2392   1.5650   0.3001   1.6185   0.3962   12.482   1.2022   12.674   1.5632 -0.1921253 1.971965 
1 1 1    8   16   52 o   9.2552   1.2500   0.9723   0.2033   1.1027   0.2444   0.6792   0.3664   10.473   1.1667   8.0375   2.2110 2.435308 2.499963 
1 1 1    8   16   53 f   42.063   0.4152   17.740   0.3354   17.660   0.5579   17.785   0.4197   41.979   0.6645   42.147   0.4979 -0.1684303 0.8303118 
1 1 1    8   16   54 o   26.139   0.5400   6.8556   0.2823   6.8397   0.3995   6.8714   0.3989   26.108   0.7651   26.169   0.7621 -0.6090927E-01 1.079914 
1 1 1    8   16   55 o   35.662   0.4068   12.748   0.2901   12.616   0.4087   12.881   0.4119   35.477   0.5760   35.847   0.5746 -0.3707390 0.8135831 
1 1 1    8   16   56 o   28.060   0.4013   7.9124   0.2208   7.8077   0.3470   7.9836   0.2862   27.896   0.6220   28.224   0.5071 -0.3282013 0.8025092 
1 1 1    8   16   57 o   31.355   0.3008   9.8377   0.1826   9.8997   0.2987   9.8007   0.2308   31.426   0.4752   31.284   0.3688 0.1426659 0.6015311 
1 1 1    8   16   58 o   23.477   0.2577   5.6554   0.1140   5.1061   0.1923   5.9530   0.1415   22.570   0.4260   24.385   0.2902 -1.815630 0.5154594 
1 1 1    8   16   59 o   29.721   0.1819   8.8504   0.1078   8.9552   0.1475   8.7304   0.1579   29.911   0.2466   29.531   0.2673 0.3802128 0.3637087 
1 1 1    8   16   60 o   22.243   0.5419   5.0013   0.2390   4.9925   0.3177   5.0128   0.3627   22.237   0.7143   22.250   0.8150 -0.1290894E-01 1.083709 
1 1 1    8   16   61 o   10.770   1.0084   1.2443   0.2047   1.3159   0.2555   1.1161   0.3420   11.304   1.1301   10.236   1.6705 1.068007 2.016832 
1 1 1    8   16   62 o   29.091   0.3768   8.5014   0.2171   8.2912   0.2860   8.7867   0.3333   28.685   0.4986   29.498   0.5650 -0.8128586 0.7535342 
1 1 1    8   16   63 o   5.1052   1.2949   0.2271   0.1673   0.1128   0.2089   0.4319   0.2796   4.1015   1.6533   6.1089   1.9934 -2.007364 2.589825 
1 1 1    8   16   64 o   3.7350   1.1097   0.0455   0.1463   0.1424   0.1930  -0.0857   0.2245   4.1190   1.6131   3.3509   1.5245 0.7681310 2.219462 
1 1 1    8   16   65 o   8.7019   0.7706   0.7910   0.1326   0.6644   0.1741   0.9659   0.2047   7.8829   1.1043   9.5210   1.0750 -1.638121 1.541168 
1 1 1    8   16   66 o   6.5366   0.9765   0.4960   0.1221   0.5039   0.1590   0.4848   0.1905   6.6876   1.2350   6.3855   1.5129 0.3020687 1.952964 
1 1 1    8   16   67 o   2.9526   0.9324  -0.0252   0.1115  -0.0694   0.1464   0.0357   0.1719   2.6259   1.2077   3.2794   1.4208 -0.6535656 1.864704 
1 1 1    8   16   68 o   3.9803   0.9911   0.1786   0.0993   0.1125   0.1304   0.2699   0.1532   3.3752   1.3252   4.5854   1.4742 -1.210210 1.982300 
1 1 1    8   16   69 o   4.5868   0.9669   0.2681   0.0965   0.2195   0.1343   0.3201   0.1389   4.1590   1.3814   5.0147   1.3532 -0.8557630 1.933725 
1 1 1    8   16   70 o   5.2374   0.8137   0.3284   0.0830   0.3526   0.1173   0.3041   0.1174   5.4657   1.1121   5.0091   1.1882 0.4566131 1.627455 
1 1 1    8   16   71 o   2.7368   0.8102   0.0451   0.0746   0.0551   0.1036   0.0343   0.1074   2.7900   1.1498   2.6836   1.1417 0.1064425 1.620315 
1 1 1    8   16   72 o   9.1235   0.3541   0.8648   0.0641   0.9583   0.0889   0.7636   0.0925   9.6624   0.4600   8.5847   0.5386 1.077755 0.7082725 
1 1 1    8   16   73 o   3.0516   0.7705   0.0996   0.0598   0.0803   0.0833   0.1201   0.0859   2.8524   1.0742   3.2508   1.1049 -0.3983705 1.540962 
1 1 1    8   16   74 o   2.4611   0.7074   0.0363   0.0563  -0.0015   0.0819   0.0700   0.0775   2.2033   0.9677   2.7189   1.0322 -0.5155244 1.414858 
1 1 1    8   16   75 o   2.2717   0.6675   0.0231   0.0510  -0.0060   0.0740   0.0493   0.0703   2.0754   0.9153   2.4680   0.9719 -0.3925807 1.334996 
1 1 1    8   16   76 o   1.9085   0.5939  -0.0199   0.0458   0.0259   0.0667  -0.0607   0.0629   2.2230   0.9201   1.5941   0.7512 0.6288615 1.187785 
1 1 1    8   17    0 o   41.072   3.9783   17.326   4.5405   17.326   4.5405   17.326   4.5405   41.072   5.6262   41.072   5.6262 0.000000 0.000000 
1 1 1    8   17    1 o  428.272   2.6228  1833.84   22.408  1852.17   32.966  1818.09   30.551  430.254   3.8310  426.291   3.5834 3.962097 5.245638 
1 1 1    8   17    2 o  333.716   1.9848  1113.98   13.247  1111.65   18.709  1116.33   18.761  333.366   2.8060  334.067   2.8080 -0.7002869 3.969685 
1 1 1    8   17    3 o  167.815   1.7776  281.650   5.9655  284.272   8.5047  279.111   8.3699  168.584   2.5224  167.047   2.5053 1.537247 3.555113 
1 1 1    8   17    4 o  329.277   2.4145  1085.21   15.890  1100.00   22.153  1069.53   22.804  331.593   3.3403  326.961   3.4873 4.631378 4.829013 
1 1 1    8   17    5 o  458.881   2.8647  2106.93   26.291  2090.33   37.003  2123.85   37.361  457.056   4.0479  460.707   4.0547 -3.650391 5.729447 
1 1 1    8   17    6 o  206.158   1.7137  425.217   7.0642  418.671   10.054  431.599   9.9276  204.590   2.4571  207.726   2.3896 -3.135880 3.427489 
1 1 1    8   17    7 f  226.193   2.0430  511.117   9.0435  515.135   14.383  508.491   11.630  226.919   3.1691  225.467   2.5791 1.452362 4.085984 
1 1 1    8   17    8 o  453.883   3.0656  2061.81   27.508  2061.37   42.223  2062.14   36.259  453.813   4.6520  453.953   3.9937 -0.1397400 6.131117 
1 1 1    8   17    9 f  416.995   2.6360  1739.54   21.980  1721.15   30.731  1758.81   31.450  414.740   3.7048  419.250   3.7507 -4.509521 5.271974 
1 1 1    8   17   10 o  407.202   2.9559  1659.14   24.069  1677.69   34.405  1641.36   33.685  409.429   4.2015  404.974   4.1589 4.455017 5.911820 
1 1 1    8   17   11 f  182.534   1.9758  334.796   7.1106  342.641   9.3641  324.113   10.928  185.077   2.5298  179.991   3.0356 5.085815 3.951578 
1 1 1    8   17   12 o   54.042   3.3064   29.205   3.5520   28.950   4.7585   29.527   5.3380   53.778   4.4242   54.305   4.9148 -0.5273781 6.612791 
1 1 1    8   17   13 o  124.177   1.6305  154.693   4.0336  160.367   5.5299  148.242   5.8965  126.620   2.1837  121.735   2.4218 4.884323 3.260921 
1 1 1    8   17   14 o  269.974   1.6140  729.056   8.7144  732.529   12.379  725.645   12.270  270.612   2.2872  269.337   2.2778 1.274200 3.227964 
1 1 1    8   17   15 o  200.019   1.5469  400.257   6.1310  399.776   9.3220  400.623   8.1391  199.909   2.3315  200.129   2.0335 -0.2200775 3.093711 
1 1 1    8   17   16 o  199.822   1.4286  399.338   5.7086  404.004   8.1440  394.831   8.0041  200.969   2.0262  198.675   2.0144 2.294312 2.857123 
1 1 1    8   17   17 f   57.868   2.1769   33.308   2.5117   30.591   3.4013   36.568   3.7249   55.287   3.0760   60.448   3.0811 -5.160332 4.353716 
1 1 1    8   17   18 o  315.616   1.8438  996.671   11.638  1002.20   16.593  991.321   16.327  316.476   2.6215  314.756   2.5936 1.719727 3.687684 
1 1 1    8   17   19 o   70.996   1.8584   50.463   2.6358   51.016   3.6547   49.864   3.8051   71.403   2.5592   70.589   2.6953 0.8136368 3.716712 
1 1 1    8   17   20 o  239.629   1.5751  574.931   7.5232  569.258   11.076  579.790   10.251  238.526   2.3217  240.732   2.1291 -2.206924 3.150135 
1 1 1    8   17   21 o  428.565   2.3175  1838.05   19.833  1825.29   27.252  1852.42   28.917  426.997   3.1911  430.132   3.3615 -3.135498 4.634938 
1 1 1    8   17   22 o  106.762   1.3978  114.008   2.9821  113.369   4.1279  114.706   4.3128  106.451   1.9389  107.074   2.0139 -0.6236572 2.795583 
1 1 1    8   17   23 o  228.314   1.4188  521.238   6.4765  533.361   9.3144  509.892   9.0113  230.882   2.0171  225.746   1.9959 5.135422 2.837682 
1 1 1    8   17   24 f  128.620   1.1144  165.548   2.8650  167.369   3.9979  163.626   4.1077  129.348   1.5454  127.891   1.6059 1.456612 2.228735 
1 1 1    8   17   25 o  149.781   1.1478  224.398   3.4306  223.802   4.6940  225.081   5.0261  149.570   1.5692  149.992   1.6755 -0.4224701 2.295525 
1 1 1    8   17   26 o  201.129   1.3034  404.921   5.2408  410.235   7.3294  399.361   7.4965  202.482   1.8099  199.776   1.8762 2.706039 2.606897 
1 1 1    8   17   27 o   29.262   2.2966   8.7811   1.3086   10.753   1.8166   6.6538   1.8868   32.765   2.7721   25.759   3.6624 7.006468 4.593210 
1 1 1    8   17   28 o   23.321   2.7013   5.5160   1.2264   4.7806   1.6802   6.3546   1.7941   21.473   4.0602   25.170   3.5640 -3.697283 5.402548 
1 1 1    8   17   29 o   79.554   0.9832   63.263   1.5626   62.145   2.1529   64.508   2.2716   78.812   1.3659   80.296   1.4145 -1.483421 1.966346 
1 1 1    8   17   30 o   74.593   0.9718   55.622   1.4488   54.396   2.0048   56.963   2.0961   73.734   1.3595   75.452   1.3890 -1.718575 1.943595 
1 1 1    8   17   31 o   95.033   0.8824   90.340   1.6769   93.065   2.3880   87.689   2.3552   96.447   1.2380   93.619   1.2579 2.827431 1.764894 
1 1 1    8   17   32 o  102.196   0.8606  104.399   1.7571  102.536   2.4226  106.468   2.5524  101.235   1.1965  103.156   1.2371 -1.921120 1.721112 
1 1 1    8   17   33 o   47.440   1.0991   22.524   1.0427   22.345   1.4592   22.710   1.4905   47.248   1.5442   47.633   1.5646 -0.3843307 2.198289 
1 1 1    8   17   34 o   26.193   1.7505   6.8845   0.9120   5.9708   1.2721   7.8505   1.3081   24.400   2.6068   27.986   2.3370 -3.586304 3.501021 
1 1 1    8   17   35 o  135.925   0.8791  184.635   2.3824  188.001   3.5233  181.799   3.2338  137.062   1.2853  134.789   1.1996 2.273132 1.758123 
1 1 1    8   17   36 o   60.504   0.8148   36.632   0.9859   36.741   1.3984   36.524   1.3902   60.594   1.1539   60.415   1.1506 0.1786194 1.629525 
1 1 1    8   17   37 o   41.504   1.0904   17.250   0.9051   17.284   1.2749   17.215   1.2851   41.546   1.5343   41.463   1.5497 0.8318329E-01 2.180739 
1 1 1    8   17   38 o   58.802   0.9533   34.679   1.1185   33.546   1.6229   35.704   1.5436   57.883   1.4018   59.722   1.2923 -1.838085 1.906639 
1 1 1    8   17   39 o   75.335   0.7339   56.799   1.1057   56.491   1.5693   57.102   1.5581   75.132   1.0443   75.538   1.0313 -0.4061203 1.467758 
1 1 1    8   17   40 o   63.336   0.7081   40.062   0.8941   39.159   1.2106   41.146   1.3260   62.554   0.9676   64.119   1.0341 -1.564476 1.416187 
1 1 1    8   17   41 o   69.823   0.6840   48.799   0.9549   49.272   1.3418   48.314   1.3594   70.166   0.9561   69.479   0.9783 0.6869812 1.367919 
1 1 1    8   17   42 o   70.907   0.6639   50.323   0.9413   50.381   1.3206   50.263   1.3421   70.949   0.9307   70.865   0.9469 0.8407593E-01 1.327734 
1 1 1    8   17   43 o   8.0312   2.3317   0.2058   0.5995   0.3274   0.8849   0.1025   0.8151   8.4458   3.4035   7.6166   3.1880 0.8291879 4.663369 
1 1 1    8   17   44 o   57.934   0.6489   33.602   0.7518   33.409   1.0719   33.788   1.0546   57.770   0.9277   58.098   0.9076 -0.3282013 1.297887 
1 1 1    8   17   45 o   71.490   0.6073   51.140   0.8677   51.757   1.2543   50.574   1.2015   71.902   0.8722   71.078   0.8452 0.8239899 1.214565 
1 1 1    8   17   46 o   39.706   0.6780   15.677   0.5341   16.653   0.8176   14.950   0.7055   40.773   1.0026   38.638   0.9130 2.134621 1.355995 
1 1 1    8   17   47 o   25.057   0.9469   6.2549   0.4709   6.6515   0.7200   5.9585   0.6225   25.742   1.3985   24.372   1.2770 1.370251 1.893814 
1 1 1    8   17   48 o   49.521   0.6490   24.721   0.6167   24.036   1.0215   25.114   0.7736   48.963   1.0431   50.078   0.7724 -1.114918 1.297939 
1 1 1    8   17   49 o   17.497   1.2620   3.1938   0.4080   2.8013   0.7072   3.3896   0.4995   16.631   2.1261   18.363   1.3601 -1.731791 2.523905 
1 1 1    8   17   50 f   60.923   0.4714   37.131   0.5735   36.529   0.7872   37.813   0.8372   60.398   0.6517   61.448   0.6812 -1.049267 0.9427384 
1 1 1    8   17   51 f   20.228   0.7719   4.2254   0.2659   4.3362   0.3068   3.8909   0.5331   20.801   0.7375   19.654   1.3562 1.147224 1.543785 
1 1 1    8   17   52 o   11.080   1.0890   1.3158   0.2193   1.4568   0.2761   1.0748   0.3611   12.031   1.1476   10.129   1.8511 1.901464 2.177965 
1 1 1    8   17   53 o   17.651   0.4978   3.1925   0.1616   3.3057   0.1955   2.9484   0.2871   18.166   0.5380   17.136   0.8376 1.030315 0.9955180 
1 1 1    8   17   54 o   6.9055   1.1055   0.4977   0.1463   0.4755   0.1864   0.5334   0.2361   6.7198   1.4294   7.0913   1.6867 -0.3715191 2.210902 
1 1 1    8   17   55 o   27.369   0.4143   7.5098   0.2252   7.5360   0.3394   7.4892   0.3010   27.407   0.6191   27.331   0.5507 0.7589912E-01 0.8286106 
1 1 1    8   17   56 o   35.095   0.3116   12.353   0.2177   12.227   0.3233   12.457   0.2944   34.928   0.4628   35.263   0.4175 -0.3351593 0.6232723 
1 1 1    8   17   57 o   23.824   0.2920   5.7429   0.1278   5.5500   0.2304   5.8285   0.1535   23.521   0.4898   24.126   0.3182 -0.6049194 0.5840608 
1 1 1    8   17   58 o   18.714   0.3007   3.3962   0.0972   3.7430   0.1996   3.2883   0.1113   19.308   0.5169   18.121   0.3072 1.186928 0.6013432 
1 1 1    8   17   59 o   9.8861   0.5628   0.9802   0.1057   1.0169   0.1817   0.9614   0.1300   10.008   0.9077   9.7647   0.6657 0.2427645 1.125613 
1 1 1    8   17   60 o   9.4657   0.3904   0.9099   0.0527   0.8910   0.1353   0.9133   0.0572   9.3843   0.7210   9.5471   0.2994 -0.1627350 0.7807149 
1 1 1    8   17   61 o   12.573   0.8487   1.6528   0.2014   1.6616   0.2480   1.6356   0.3455   12.710   0.9754   12.435   1.3893 0.2759638 1.697482 
1 1 1    8   17   62 o   19.548   0.4577   3.8594   0.1772   3.7400   0.2333   4.0221   0.2724   19.211   0.6072   19.886   0.6849 -0.6755943 0.9153564 
1 1 1    8   17   63 o   9.7511   0.8440   1.0235   0.1584   1.0589   0.2012   0.9660   0.2568   10.064   0.9994   9.4385   1.3603 0.6252060 1.687971 
1 1 1    8   17   64 o   11.195   0.6372   1.3080   0.1410   1.3003   0.1859   1.3184   0.2164   11.192   0.8306   11.198   0.9664 -0.5620956E-02 1.274310 
1 1 1    8   17   65 o   4.6999   1.1344   0.2534   0.1274   0.2379   0.1709   0.2727   0.1913   4.5672   1.5585   4.8325   1.6488 -0.2653174 2.268776 
1 1 1    8   17   66 o   10.751   0.5500   1.2360   0.1155   1.3805   0.1545   1.0528   0.1739   11.543   0.6692   9.9592   0.8731 1.584076 1.100049 
1 1 1    8   17   67 o   3.2417   0.9615   0.0663   0.1048   0.0329   0.1392   0.1100   0.1592   2.9699   1.2825   3.5135   1.4330 -0.5435195 1.923068 
1 1 1    8   17   68 o   2.9821   0.9047   0.0476   0.0963   0.0458   0.1290   0.0498   0.1447   2.9188   1.2469   3.0453   1.3112 -0.1264732 1.809393 
1 1 1    8   17   69 o   4.0724   0.9174   0.2065   0.0842   0.2136   0.1164   0.1987   0.1220   4.1452   1.2777   3.9995   1.3167 0.1457345 1.834757 
1 1 1    8   17   70 o   4.0141   0.8746   0.1981   0.0774   0.2144   0.1071   0.1803   0.1121   4.1842   1.2110   3.8440   1.2621 0.3401630 1.749111 
1 1 1    8   17   71 o   4.8534   0.6954   0.2668   0.0663   0.2152   0.0911   0.3252   0.0968   4.2668   1.0689   5.4400   0.8897 -1.173235 1.390727 
1 1 1    8   17   72 o   3.0405   0.7711   0.0894   0.0676   0.1606   0.0883  -0.0115   0.1051   3.6795   1.1090   2.4015   1.0716 1.277987 1.542127 
1 1 1    8   17   73 o   3.2843   0.7493   0.1241   0.0567   0.1439   0.0780   0.1020   0.0827   3.5118   1.0387   3.0569   1.0804 0.4548182 1.498659 
1 1 1    8   17   74 o   2.6295   0.7144   0.0622   0.0528   0.0721   0.0765   0.0532   0.0729   2.7326   1.0292   2.5264   0.9910 0.2062631 1.428790 
1 1 1    8   17   75 o   1.9584   0.6158  -0.0130   0.0484  -0.0023   0.0700  -0.0229   0.0670   2.0479   0.8970   1.8688   0.8439 0.1790538 1.231578 
1 1 1    8   18    0 o   43.832   3.8976   20.124   4.7078   20.124   4.7078   20.124   4.7078   43.832   5.5121   43.832   5.5121 0.000000 0.000000 
1 1 1    8   18    1 o  279.669   1.9464  782.375   10.884  784.541   15.597  780.319   15.195  280.045   2.7847  279.293   2.7203 0.7520752 3.892885 
1 1 1    8   18    2 o  405.056   2.5659  1641.66   20.785  1647.58   29.613  1635.92   29.180  405.774   3.6490  404.338   3.6083 1.435730 5.131777 
1 1 1    8   18    3 f  224.515   1.8290  504.219   8.2111  504.988   11.732  503.481   11.496  224.682   2.6108  224.348   2.5621 0.3341980 3.657970 
1 1 1    8   18    4 o  419.276   2.6383  1758.34   22.113  1782.99   31.860  1735.44   30.717  422.106   3.7739  416.447   3.6879 5.659760 5.276654 
1 1 1    8   18    5 o  193.069   1.7197  373.172   6.6323  380.008   9.2052  365.793   9.5639  194.911   2.3614  191.227   2.5007 3.683472 3.439405 
1 1 1    8   18    6 o  339.236   2.3045  1151.39   15.600  1152.17   22.853  1150.71   21.347  339.337   3.3672  339.134   3.1473 0.2023621 4.609084 
1 1 1    8   18    7 o  166.032   1.7840  275.873   5.9079  274.199   8.6684  277.325   8.0732  165.560   2.6179  166.505   2.4243 -0.9454041 3.568032 
1 1 1    8   18    8 o  327.113   2.1633  1070.57   14.153  1074.38   20.037  1066.79   19.994  327.693   3.0572  326.534   3.0615 1.159088 4.326603 
1 1 1    8   18    9 o  113.185   1.6292  128.478   3.6714  132.038   5.0009  124.316   5.4070  114.892   2.1763  111.478   2.4251 3.413803 3.258492 
1 1 1    8   18   10 o  395.568   2.3750  1567.17   18.700  1580.09   25.297  1551.62   27.765  397.380   3.1830  393.757   3.5257 3.623627 4.749933 
1 1 1    8   18   11 o  433.335   2.5731  1878.25   22.124  1870.18   29.460  1888.70   33.505  432.290   3.4074  434.379   3.8567 -2.088531 5.146294 
1 1 1    8   18   12 o  365.669   2.2037  1338.07   16.116  1337.28   22.794  1338.86   22.790  365.561   3.1177  365.776   3.1153 -0.2153931 4.407387 
1 1 1    8   18   13 o  358.504   2.0493  1285.84   14.690  1273.97   20.524  1298.31   21.035  356.810   2.8761  360.199   2.9200 -3.388092 4.098536 
1 1 1    8   18   14 o   75.494   1.7434   56.908   2.6268   55.354   3.5818   58.717   3.8639   74.382   2.4077   76.606   2.5220 -2.224045 3.486742 
1 1 1    8   18   15 o  126.498   1.6772  158.696   4.1997  150.920   5.5016  169.555   6.5012  122.821   2.2397  130.175   2.4971 -7.354721 3.354357 
1 1 1    8   18   16 o  132.733   1.6661  175.630   4.3740  180.523   6.7461  172.081   5.7453  134.317   2.5112  131.149   2.1904 3.168640 3.332277 
1 1 1    8   18   17 o  159.273   1.4849  253.731   4.7292  260.418   6.7418  247.252   6.6357  161.339   2.0893  157.207   2.1105 4.132004 2.969777 
1 1 1    8   18   18 o  359.673   1.9374  1294.38   13.933  1281.66   19.440  1307.81   19.979  357.860   2.7161  361.487   2.7634 -3.627136 3.874720 
1 1 1    8   18   19 o  232.028   1.4885  538.744   6.8971  540.372   9.5032  536.932   10.026  232.402   2.0446  231.654   2.1640 0.7476501 2.977074 
1 1 1    8   18   20 o  145.417   1.1659  211.525   3.3903  212.148   4.8407  210.926   4.7499  145.627   1.6620  145.207   1.6356 0.4193115 2.331804 
1 1 1    8   18   21 o  139.111   1.1658  193.447   3.2089  194.618   4.9167  192.578   4.2353  139.474   1.7626  138.749   1.5263 0.7248383 2.331564 
1 1 1    8   18   22 o   48.066   1.7167   23.153   1.6483   24.069   2.3081   22.200   2.3548   49.039   2.3533   47.093   2.5001 1.945866 3.433454 
1 1 1    8   18   23 o  110.816   1.0207  122.841   2.2620  122.496   3.1760  123.196   3.2223  110.659   1.4351  110.974   1.4518 -0.3153915 2.041372 
1 1 1    8   18   24 o  164.006   1.0856  268.956   3.5543  266.827   4.8704  271.382   5.1987  163.314   1.4911  164.698   1.5782 -1.383881 2.171239 
1 1 1    8   18   25 o  100.476   1.0430  101.198   2.0794  102.650   2.7832   99.364   3.1286  101.296   1.3738   99.655   1.5697 1.640503 2.085956 
1 1 1    8   18   26 o   90.226   1.2425   81.439   2.2415   80.161   3.1287   82.787   3.2129   89.500   1.7479   90.953   1.7663 -1.453293 2.484910 
1 1 1    8   18   27 o  111.632   0.9225  124.672   2.0595  124.455   2.8946  124.894   2.9307  111.534   1.2976  111.730   1.3115 -0.1959915 1.844977 
1 1 1    8   18   28 o   51.601   1.1894   26.643   1.2273   26.405   1.7156   26.893   1.7563   51.365   1.6701   51.837   1.6941 -0.4725609 2.378884 
1 1 1    8   18   29 o   42.574   1.3295   18.150   1.1317   18.507   1.5944   17.787   1.6066   42.997   1.8541   42.151   1.9058 0.8462105 2.658903 
1 1 1    8   18   30 o   31.098   1.6488   9.7064   1.0234   10.321   1.4386   9.0769   1.4563   32.099   2.2409   30.098   2.4192 2.000521 3.297614 
1 1 1    8   18   31 o  125.956   0.8609  158.715   2.1686  156.732   3.0455  160.755   3.0888  125.158   1.2167  126.754   1.2184 -1.595795 1.721869 
1 1 1    8   18   32 o   93.396   0.8123   87.270   1.5173   88.036   2.1569   86.518   2.1348   93.802   1.1497   92.990   1.1479 0.8120193 1.624630 
1 1 1    8   18   33 o  141.285   0.8921  199.743   2.5186  199.424   3.4908  200.089   3.6376  141.169   1.2364  141.401   1.2863 -0.2313232 1.784117 
1 1 1    8   18   34 o   24.809   1.7983   6.0789   0.8840   7.3721   1.3398   5.0819   1.1764   27.112   2.4709   22.506   2.6134 4.605568 3.596581 
1 1 1    8   18   35 o   75.720   0.7802   57.389   1.1811   56.611   1.6859   58.139   1.6552   75.215   1.1207   76.225   1.0857 -1.009674 1.560405 
1 1 1    8   18   36 o   77.782   0.7335   60.444   1.1402   58.163   1.5736   62.965   1.6544   76.240   1.0320   79.325   1.0428 -3.084694 1.467094 
1 1 1    8   18   37 o   93.120   0.7207   86.790   1.3419   87.715   1.8819   85.834   1.9141   93.625   1.0050   92.614   1.0334 1.010872 1.441491 
1 1 1    8   18   38 o  101.738   0.7420  103.662   1.5067  104.800   2.0710  102.383   2.1960  102.334   1.0119  101.141   1.0856 1.192749 1.484059 
1 1 1    8   18   39 o   73.502   0.6986   54.080   1.0258   54.312   1.4189   53.827   1.4847   73.669   0.9630   73.336   1.0123 0.3325348 1.397158 
1 1 1    8   18   40 o   40.463   0.8921   16.455   0.7186   15.655   1.0524   17.154   0.9836   39.535   1.3310   41.390   1.1882 -1.855602 1.784184 
1 1 1    8   18   41 o   25.822   1.2393   6.7189   0.6371   6.2196   0.9217   7.1758   0.8817   24.894   1.8513   26.750   1.6481 -1.855186 2.478574 
1 1 1    8   18   42 o   72.331   0.6465   52.360   0.9347   52.611   1.3469   52.128   1.2982   72.497   0.9289   72.166   0.8995 0.3313522 1.293046 
1 1 1    8   18   43 o   86.106   0.6447   74.221   1.1102   73.369   1.5661   75.081   1.5742   85.609   0.9147   86.603   0.9088 -0.9937515 1.289405 
1 1 1    8   18   44 o   23.941   1.1624   5.7707   0.5551   6.0996   0.7736   5.4218   0.7970   24.650   1.5692   23.232   1.7152 1.418560 2.324766 
1 1 1    8   18   45 o   20.101   1.5425   4.0811   0.6188   4.2267   0.8579   3.9233   0.8933   20.482   2.0944   19.720   2.2651 0.7614212 3.084973 
1 1 1    8   18   46 o   13.596   2.0027   1.9608   0.5232   1.8209   0.7929   2.0686   0.6963   13.115   3.0735   14.076   2.5686 -0.9612923 4.005499 
1 1 1    8   18   47 o   32.394   0.8597   10.375   0.5429   11.218   0.8860   9.8678   0.6870   33.421   1.3256   31.367   1.0952 2.054087 1.719450 
1 1 1    8   18   48 o   39.627   0.6941   15.732   0.5248   15.796   0.8874   15.698   0.6508   39.673   1.1185   39.582   0.8221 0.9020615E-01 1.388107 
1 1 1    8   18   49 o   38.897   0.5930   15.191   0.4548   14.997   0.7026   15.331   0.5967   38.675   0.9083   39.119   0.7627 -0.4434357 1.186072 
1 1 1    8   18   50 o   45.268   0.5787   20.518   0.5231   20.045   0.7164   21.058   0.7656   44.713   0.8011   45.824   0.8353 -1.111416 1.157389 
1 1 1    8   18   51 o   6.1242   1.5811   0.3239   0.2472   0.4008   0.2960   0.1468   0.4494   6.3454   2.0501   5.9031   2.4075 0.4422655 3.162122 
1 1 1    8   18   52 o   22.674   0.4645   5.2745   0.2043   5.7600   0.2664   4.5820   0.3182   23.978   0.5556   21.370   0.7446 2.607620 0.9290433 
1 1 1    8   18   53 o   35.143   0.3034   12.385   0.2104   12.478   0.2762   12.257   0.3246   35.304   0.3912   34.983   0.4640 0.3215561 0.6068810 
1 1 1    8   18   54 o   4.7087   1.2593   0.1652   0.1593   0.1486   0.2038   0.1914   0.2553   4.4375   1.6773   4.9798   1.8787 -0.5423646 2.518509 
1 1 1    8   18   55 o   23.534   0.2199   5.6007   0.0984   5.7327   0.1222   5.3581   0.1657   23.935   0.2553   23.132   0.3581 0.8027039 0.4398203 
1 1 1    8   18   56 o   20.674   0.2757   4.4544   0.0862   4.5505   0.0953   4.0230   0.2019   21.325   0.2234   20.024   0.5042 1.300791 0.5514753 
1 1 1    8   18   57 o   14.298   0.5378   2.0678   0.1533   1.9754   0.2227   2.1510   0.2113   13.988   0.7961   14.608   0.7234 -0.6205091 1.075636 
1 1 1    8   18   58 o   9.9760   0.7065   0.9825   0.1378   1.1621   0.2256   0.8755   0.1741   10.670   1.0569   9.2816   0.9378 1.388818 1.412970 
1 1 1    8   18   59 o   6.5833   0.9724   0.4699   0.1240   0.4060   0.1927   0.5150   0.1621   6.0928   1.5715   7.0737   1.1456 -0.9809170 1.944738 
1 1 1    8   18   60 o   9.3348   0.4258   0.8117   0.0542   0.9791   0.1542   0.7881   0.0579   9.8061   0.7865   8.8635   0.3265 0.9426117 0.8515418 
1 1 1    8   18   61 o   14.985   0.6945   2.4747   0.1907   2.8184   0.2387   1.8677   0.3172   16.636   0.7174   13.334   1.1894 3.302246 1.388963 
1 1 1    8   18   62 o   5.2881   1.2572   0.3072   0.1569   0.2475   0.2080   0.3861   0.2390   4.8261   1.7128   5.7501   1.8408 -0.9240708 2.514451 
1 1 1    8   18   63 o   3.9342   1.1386   0.0962   0.1420   0.0440   0.1881   0.1654   0.2166   3.5484   1.5104   4.3200   1.7042 -0.7715983 2.277191 
1 1 1    8   18   64 o   9.5382   0.6855   0.9773   0.1285   1.0764   0.1733   0.8562   0.1916   10.143   0.8544   8.9333   1.0723 1.209840 1.371062 
1 1 1    8   18   65 o   11.341   0.5320   1.3434   0.1198   1.3498   0.1606   1.3353   0.1800   11.401   0.7042   11.281   0.7977 0.1203604 1.064034 
1 1 1    8   18   66 f   5.9701   0.9172   0.4325   0.1061   0.4711   0.1430   0.3852   0.1582   6.3745   1.1648   5.5657   1.4170 0.8088021 1.834325 
1 1 1    8   18   67 o   3.4653   0.9493   0.1075   0.0983   0.0210   0.1314   0.2175   0.1481   2.8055   1.2288   4.1252   1.4474 -1.319650 1.898637 
1 1 1    8   18   68 o   3.5030   0.8744   0.0979   0.0904  -0.0502   0.1233   0.2696   0.1328   2.4062   1.1073   4.5998   1.3537 -2.193528 1.748875 
1 1 1    8   18   69 o   10.357   0.3959   1.1172   0.0818   1.1859   0.1144   1.0452   0.1170   10.701   0.5343   10.013   0.5843 0.6886024 0.7917669 
1 1 1    8   18   70 o   2.7502   0.8270   0.0380   0.0791   0.0448   0.1198   0.0327   0.1052   2.8457   1.2081   2.6547   1.1297 0.1910036 1.654001 
1 1 1    8   18   71 o   2.8567   0.7894   0.0737   0.0657   0.0893   0.0926   0.0578   0.0933   2.9833   1.1296   2.7302   1.1029 0.2531168 1.578761 
1 1 1    8   18   72 o   2.8163   0.7666   0.0666   0.0618   0.0316   0.0819   0.1128   0.0941   2.4313   1.0135   3.2012   1.1504 -0.7699051 1.533134 
1 1 1    8   18   73 o   2.0419   0.6534  -0.0257   0.0570  -0.0242   0.0780  -0.0274   0.0835   2.0146   0.9099   2.0692   0.9378 -0.5456328E-01 1.306703 
1 1 1    8   18   74 o   3.1084   0.6730   0.1097   0.0458   0.1101   0.0645   0.1093   0.0650   3.1140   0.9491   3.1027   0.9544 0.1124096E-01 1.345965 
1 1 1    8   19    0 o  220.253   1.7409  485.389   10.842  485.389   10.842  485.389   10.842  220.253   2.4620  220.253   2.4620 0.000000 0.000000 
1 1 1    8   19    1 o  146.786   1.8647  214.283   5.3605  209.478   6.8765  221.727   8.5582  144.707   2.3760  148.865   2.8745 -4.158218 3.729341 
1 1 1    8   19    2 o  184.121   1.6261  338.929   5.9788  335.718   8.2127  342.549   8.7208  183.196   2.2415  185.047   2.3564 -1.851379 3.252206 
1 1 1    8   19    3 o  197.724   2.7218  379.419   9.2591  368.552   10.585  414.817   19.104  191.928   2.7577  203.520   4.6935 -11.59219 5.443645 
1 1 1    8   19    4 o  399.970   2.7321  1600.23   21.590  1593.89   28.380  1608.94   33.264  399.061   3.5558  400.878   4.1489 -1.817078 5.464160 
1 1 1    8   19    5 o  100.105   1.8112  100.173   3.6242  105.037   5.2030   95.590   5.0511  102.464   2.5389   97.747   2.5838 4.717224 3.622434 
1 1 1    8   19    6 o  259.353   1.6262  672.414   8.3327  676.038   12.840  669.776   10.953  259.948   2.4696  258.757   2.1164 1.191162 3.252397 
1 1 1    8   19    7 o   88.585   1.5598   78.510   2.7632   78.997   3.8854   78.011   3.9304   88.864   2.1861   88.307   2.2254 0.5567780 3.119565 
1 1 1    8   19    8 o  189.827   1.4561  360.356   5.5273  369.091   7.8928  351.949   7.7429  192.084   2.0545  187.570   2.0640 4.513870 2.912239 
1 1 1    8   19    9 o  230.270   1.5040  529.984   6.9199  520.254   9.5481  540.749   10.043  228.047   2.0934  232.493   2.1599 -4.445633 3.007923 
1 1 1    8   19   10 o  177.401   1.3661  314.147   4.7653  311.202   6.1828  318.456   7.4789  176.384   1.7526  178.417   2.0959 -2.033310 2.732138 
1 1 1    8   19   11 o  151.331   1.3905  228.721   4.1855  225.615   5.6153  232.605   6.2786  150.180   1.8695  152.483   2.0588 -2.303299 2.780944 
1 1 1    8   19   12 o  278.179   1.5330  774.196   8.5291  774.640   12.061  773.752   12.063  278.259   2.1673  278.099   2.1688 0.1596985 3.066057 
1 1 1    8   19   13 o   59.155   1.8054   34.716   2.1259   31.938   2.8434   38.238   3.2013   56.495   2.5165   61.816   2.5894 -5.320435 3.610769 
1 1 1    8   19   14 o  224.310   1.5696  503.573   7.0390  510.619   9.8631  496.260   10.049  225.912   2.1830  222.709   2.2560 3.202942 3.139273 
1 1 1    8   19   15 o   57.402   1.9291   33.242   2.1961   35.904   3.0012   30.175   3.2220   59.899   2.5053   54.905   2.9342 4.994091 3.858206 
1 1 1    8   19   16 o  199.546   1.3143  397.998   5.2331  403.378   7.6905  393.359   7.1414  200.798   1.9150  198.294   1.8007 2.504333 2.628649 
1 1 1    8   19   17 o  117.380   1.2127  137.617   2.8433  133.741   3.9045  141.992   4.1486  115.625   1.6884  119.136   1.7411 -3.511475 2.425332 
1 1 1    8   19   18 o  118.577   1.0883  140.706   2.5799  143.098   3.6181  138.232   3.6799  119.604   1.5125  117.551   1.5652 2.052246 2.176609 
1 1 1    8   19   19 o  114.627   1.3445  131.421   3.0808  130.044   4.2810  132.899   4.4372  114.006   1.8775  115.248   1.9250 -1.242935 2.689030 
1 1 1    8   19   20 o  232.676   1.3621  542.144   6.3249  534.827   9.2191  548.650   8.6935  231.187   1.9939  234.166   1.8563 -2.978760 2.724201 
1 1 1    8   19   21 o   84.471   1.1419   71.577   1.9240   67.195   2.7623   75.705   2.6813   81.952   1.6853   86.990   1.5412 -5.038696 2.283764 
1 1 1    8   19   22 f   84.544   1.0720   71.507   1.8116   74.741   2.5773   68.349   2.5469   86.434   1.4909   82.654   1.5407 3.780258 2.143955 
1 1 1    8   19   23 o  206.592   1.1837  427.069   4.8908  426.228   6.9077  427.914   6.9255  206.388   1.6735  206.796   1.6745 -0.4076996 2.367357 
1 1 1    8   19   24 o  110.197   1.0444  121.608   2.2873  122.480   3.0726  120.524   3.4254  110.644   1.3885  109.750   1.5605 0.8939209 2.088853 
1 1 1    8   19   25 o   91.845   0.9759   84.492   1.7872   85.665   2.4443   83.144   2.6200   92.533   1.3207   91.157   1.4371 1.375824 1.951795 
1 1 1    8   19   26 o   42.453   1.4267   18.058   1.2104   18.561   1.6942   17.534   1.7297   43.057   1.9674   41.848   2.0667 1.209961 2.853409 
1 1 1    8   19   27 o  212.713   1.1750  452.856   4.9987  451.342   7.0598  454.378   7.0787  212.356   1.6623  213.069   1.6611 -0.7132874 2.349997 
1 1 1    8   19   28 o  135.213   0.9276  182.936   2.5061  183.024   3.4710  182.841   3.6221  135.249   1.2832  135.178   1.3398 0.7078552E-01 1.855136 
1 1 1    8   19   29 o   90.031   0.8744   80.986   1.5705   82.681   2.3146   79.540   2.1380   90.901   1.2731   89.161   1.1990 1.740028 1.748819 
1 1 1    8   19   30 o   12.450   3.0373   1.4090   0.9213   1.2720   1.3047   1.5453   1.3011   12.099   4.2904   12.801   4.3003 -0.7024651 6.074601 
1 1 1    8   19   31 o   63.979   0.8782   40.957   1.1236   41.462   1.5982   40.463   1.5801   64.369   1.2415   63.589   1.2424 0.7802429 1.756371 
1 1 1    8   19   32 o   86.998   0.8101   75.787   1.4084   72.795   2.0000   78.730   1.9836   85.292   1.1725   88.703   1.1181 -3.411263 1.620131 
1 1 1    8   19   33 o   75.267   0.7859   56.664   1.1828   57.987   1.6935   55.404   1.6528   76.124   1.1123   74.410   1.1106 1.714294 1.571834 
1 1 1    8   19   34 o   46.935   0.9907   22.056   0.9270   22.018   1.3658   22.089   1.2623   46.895   1.4562   46.974   1.3437 -0.7936859E-01 1.981396 
1 1 1    8   19   35 o   95.411   0.7628   91.086   1.4515   91.279   2.1359   90.921   1.9787   95.502   1.1182   95.320   1.0379 0.1821136 1.525683 
1 1 1    8   19   36 o   14.985   2.3428   2.3077   0.7051   1.5884   0.9781   3.0860   1.0175   12.454   3.6769   17.516   2.9044 -5.062079 4.685627 
1 1 1    8   19   37 o   11.612   2.5780   1.3490   0.6660   1.3293   0.9436   1.3686   0.9401   11.550   3.6534   11.674   3.6384 -0.1240129 5.156095 
1 1 1    8   19   38 f   38.975   0.9444   15.249   0.7342   15.822   1.0144   14.618   1.0640   39.749   1.2760   38.201   1.3927 1.548023 1.888829 
1 1 1    8   19   39 o   33.885   0.9815   11.508   0.6649   11.277   0.9469   11.732   0.9339   33.549   1.4112   34.221   1.3646 -0.6713753 1.963020 
1 1 1    8   19   40 o   15.829   1.8991   2.5773   0.5825   2.4607   0.8717   2.6714   0.7829   15.365   2.9418   16.293   2.4027 -0.9281473 3.798291 
1 1 1    8   19   41 o   48.324   0.7325   23.338   0.7068   24.130   1.0353   22.647   0.9673   49.089   1.0545   47.559   1.0170 1.530052 1.464958 
1 1 1    8   19   42 o   70.100   0.6645   49.202   0.9310   49.261   1.2939   49.138   1.3405   70.145   0.9223   70.054   0.9567 0.9123230E-01 1.328907 
1 1 1    8   19   43 o   91.345   0.6466   83.483   1.1801   85.052   1.7127   82.064   1.6284   92.159   0.9292   90.530   0.8994 1.628899 1.293153 
1 1 1    8   19   44 o   8.4255   2.2675   0.4956   0.5390   0.2198   0.8068   0.7180   0.7245   7.8416   3.2164   9.0094   3.1969 -1.167815 4.534935 
1 1 1    8   19   45 f   18.133   1.3968   3.2685   0.5025   3.9061   0.7596   2.7725   0.6700   19.687   1.9293   16.580   2.0205 3.107094 2.793624 
1 1 1    8   19   46 o   50.843   0.6071   25.936   0.6161   25.218   0.8926   26.590   0.8515   50.166   0.8896   51.521   0.8264 -1.354050 1.214225 
1 1 1    8   19   47 o   33.548   0.9021   11.251   0.5979   11.671   0.9278   10.953   0.7820   34.069   1.3616   33.026   1.1839 1.042980 1.804277 
1 1 1    8   19   48 o   12.507   1.7784   1.6769   0.4329   2.0902   0.5934   1.2068   0.6329   14.356   2.0668   10.659   2.8946 3.696810 3.556761 
1 1 1    8   19   49 o   19.746   0.9613   3.8856   0.3764   4.6837   0.5633   3.2419   0.5059   21.563   1.3062   17.929   1.4108 3.634153 1.922673 
1 1 1    8   19   50 o   22.294   0.7774   5.0067   0.3460   5.3631   0.4895   4.6510   0.4891   23.093   1.0599   21.495   1.1376 1.597027 1.554858 
1 1 1    8   19   51 o   24.430   0.5867   5.9467   0.2821   6.2505   0.4448   5.7422   0.3649   24.940   0.8917   23.920   0.7628 1.020201 1.173462 
1 1 1    8   19   52 o   18.381   0.7230   3.4812   0.2493   3.1751   0.4250   3.6419   0.3079   17.724   1.1988   19.037   0.8086 -1.313408 1.446042 
1 1 1    8   19   53 f   11.660   0.7554   1.3716   0.1736   1.3640   0.2268   1.3823   0.2698   11.631   0.9752   11.690   1.1540 -0.5867672E-01 1.510839 
1 1 1    8   19   54 o   14.386   0.5248   2.1208   0.1455   2.2464   0.1860   1.9227   0.2336   14.957   0.6217   13.814   0.8457 1.143630 1.049624 
1 1 1    8   19   55 o   3.1829   1.0217  -0.1143   0.1424  -0.0463   0.1886  -0.2045   0.2172   3.3164   1.4619   3.0494   1.4278 0.2669735 2.043480 
1 1 1    8   19   56 f   25.461   0.1780   6.4978   0.0905   6.7605   0.1266   6.2229   0.1295   25.989   0.2436   24.933   0.2597 1.056391 0.3560542 
1 1 1    8   19   57 o   37.453   0.1775   14.035   0.1306   14.089   0.2049   13.998   0.1696   37.509   0.2731   37.396   0.2267 0.1138382 0.3549797 
1 1 1    8   19   58 o   5.8681   0.7201   0.3467   0.0721   0.3344   0.0833   0.3836   0.1441   5.7494   0.7240   5.9868   1.2450 -0.2374196 1.440174 
1 1 1    8   19   59 o   11.201   0.5117   1.2707   0.1099   1.2850   0.1840   1.2628   0.1370   11.226   0.8196   11.176   0.6129 0.4989910E-01 1.023431 
1 1 1    8   19   60 o   9.7779   0.4621   1.0054   0.0850   0.8568   0.1408   1.0906   0.1066   9.1608   0.7687   10.395   0.5129 -1.234151 0.9241210 
1 1 1    8   19   61 o   10.439   0.8442   1.3638   0.0587   1.3807   0.0599   0.9582   0.2939   11.733   0.2555   9.1439   1.6690 2.589487 1.688417 
1 1 1    8   19   62 o   5.3513   1.1615   0.3416   0.1493   0.4756   0.1940   0.1468   0.2339   6.3942   1.5343   4.3084   1.7441 2.085835 2.322913 
1 1 1    8   19   63 o   10.914   0.6195   1.2656   0.1326   1.3663   0.1764   1.1346   0.2012   11.479   0.7684   10.350   0.9719 1.128663 1.238942 
1 1 1    8   19   64 o   5.4590   1.0144   0.3372   0.1219   0.1587   0.1623   0.5675   0.1844   3.9449   1.4953   6.9731   1.3713 -3.028190 2.028875 
1 1 1    8   19   65 o   4.1528   1.0577   0.2008   0.1125   0.1605   0.1515   0.2503   0.1678   3.8269   1.4464   4.4787   1.5436 -0.6518147 2.115330 
1 1 1    8   19   66 o   2.5998   0.8460  -0.0523   0.1026  -0.0138   0.1382  -0.0997   0.1533   2.6958   1.2149   2.5038   1.1778 0.1919565 1.692064 
1 1 1    8   19   67 o   8.1194   0.5536   0.7112   0.0896   0.7330   0.1228   0.6865   0.1308   8.2820   0.7416   7.9568   0.8223 0.3252087 1.107260 
1 1 1    8   19   68 o   6.3363   0.6498   0.4438   0.0823   0.4416   0.1161   0.4460   0.1168   6.3210   0.9181   6.3515   0.9198 -0.3050423E-01 1.299598 
1 1 1    8   19   69 f   7.1621   0.5106   0.5525   0.0717   0.6633   0.1009   0.4391   0.1020   7.9472   0.6347   6.3770   0.8000 1.570179 1.021191 
1 1 1    8   19   70 o   2.8345   0.8087   0.0644   0.0712   0.0432   0.1048   0.0825   0.0971   2.7194   1.1410   2.9497   1.1463 -0.2302158 1.617396 
1 1 1    8   19   71 o   2.4466   0.7347   0.0182   0.0637   0.0545   0.0925  -0.0146   0.0879   2.6990   1.0953   2.1942   0.9794 0.5047081 1.469325 
1 1 1    8   19   72 o   2.1066   0.6601  -0.0144   0.0562   0.0157   0.0793  -0.0447   0.0796   2.2873   0.9773   1.9258   0.8876 0.3614818 1.320221 
1 1 1    8   19   73 o   2.1499   0.6591   0.0049   0.0524   0.0128   0.0713  -0.0043   0.0772   2.1718   0.9273   2.1279   0.9370 0.4389668E-01 1.318251 
1 1 1    8   19   74 o   5.3320   0.5656   0.2993   0.0595   0.2565   0.0772   0.3621   0.0936   4.8777   0.7914   5.7863   0.8084 -0.9086475 1.131292 
1 1 1    8   20    0 o  271.512   1.7560  737.589   13.483  737.589   13.483  737.589   13.483  271.512   2.4834  271.512   2.4834 0.000000 0.000000 
1 1 1    8   20    1 o  111.698   1.4832  124.809   3.3125  120.905   4.6609  128.793   4.7086  109.933   2.1199  113.463   2.0750 -3.530098 2.966360 
1 1 1    8   20    2 o  163.077   1.3650  266.026   4.4518  267.951   6.3196  264.129   6.2723  163.663   1.9307  162.491   1.9301 1.171249 2.729944 
1 1 1    8   20    3 o  332.655   1.9360  1107.38   12.880  1111.08   18.278  1103.73   18.153  333.207   2.7427  332.103   2.7330 1.103088 3.871904 
1 1 1    8   20    4 f  233.350   1.8090  544.716   8.4402  538.890   11.769  550.885   12.111  232.067   2.5357  234.633   2.5808 -2.565857 3.618031 
1 1 1    8   20    5 o  352.838   2.1934  1245.92   15.458  1250.33   22.466  1241.95   21.301  353.423   3.1784  352.253   3.0235 1.169525 4.386790 
1 1 1    8   20    6 o  111.697   1.6301  124.443   3.5197  123.347   4.4309  126.318   5.7941  111.039   1.9952  112.354   2.5785 -1.314026 3.260296 
1 1 1    8   20    7 o  141.341   1.3651  200.605   3.8329  207.166   5.1797  192.665   5.6984  143.909   1.7996  138.774   2.0531 5.135086 2.730204 
1 1 1    8   20    8 o  185.682   1.3491  344.922   5.0063  345.283   6.9511  344.533   7.2164  185.784   1.8707  185.579   1.9443 0.2046814 2.698138 
1 1 1    8   20    9 o   69.136   2.1165   48.746   2.7549   50.676   3.4054   45.092   4.6868   71.165   2.3926   67.106   3.4920 4.058495 4.233047 
1 1 1    8   20   10 o  383.203   1.9676  1469.70   15.079  1473.77   21.372  1465.67   21.279  383.731   2.7848  382.676   2.7803 1.055450 3.935111 
1 1 1    8   20   11 o  109.618   1.3054  120.252   2.8596  114.328   4.0339  126.236   4.0544  106.902   1.8867  112.333   1.8046 -5.431480 2.610821 
1 1 1    8   20   12 f   88.133   1.2442   77.728   2.1915   81.403   3.1072   74.090   3.0913   90.207   1.7223   86.058   1.7961 4.148781 2.488391 
1 1 1    8   20   13 o  117.441   1.1132  137.971   2.6147  138.189   3.6829  137.750   3.7128  117.534   1.5667  117.347   1.5820 0.1872864 2.226499 
1 1 1    8   20   14 o   57.730   1.5717   33.365   1.8135   34.778   2.5654   31.954   2.5640   58.953   2.1758   56.507   2.2687 2.446140 3.143476 
1 1 1    8   20   15 o  148.907   1.0852  221.813   3.2320  221.394   4.5665  222.233   4.5749  148.766   1.5348  149.048   1.5347 -0.2815247 2.170461 
1 1 1    8   20   16 o  102.585   1.1416  104.979   2.3351  108.973   3.4639  101.652   3.1614  104.367   1.6595  100.803   1.5681 3.564430 2.283164 
1 1 1    8   20   17 o  114.209   1.0879  130.700   2.4799  134.526   3.4307  126.513   3.5890  115.964   1.4792  112.454   1.5957 3.510246 2.175876 
1 1 1    8   20   18 o  171.339   1.0963  293.696   3.7568  292.667   5.3037  294.733   5.3222  171.038   1.5504  171.640   1.5504 -0.6026917 2.192634 
1 1 1    8   20   19 o   58.080   1.3505   33.796   1.5665   35.753   2.2104   31.820   2.2205   59.773   1.8490   56.388   1.9690 3.385288 2.701029 
1 1 1    8   20   20 o  128.179   1.1049  164.154   2.8238  167.265   4.1771  161.536   3.8320  129.294   1.6154  127.065   1.5079 2.228813 2.209791 
1 1 1    8   20   21 o   17.662   3.5151   3.2275   1.3026   2.7382   1.8706   3.6882   1.8149   16.532   5.1282   18.792   4.8088 -2.260296 7.030145 
1 1 1    8   20   22 o   95.546   0.9640   91.330   1.8420   90.311   2.5938   92.366   2.6164   95.009   1.3650   96.084   1.3615 -1.075195 1.927975 
1 1 1    8   20   23 o   88.634   1.1635   78.624   2.0505   78.656   2.7559   78.585   3.0690   88.658   1.5542   88.610   1.7317 0.4779816E-01 2.326906 
1 1 1    8   20   24 o   61.696   1.1308   38.120   1.3908   38.425   1.8959   37.763   2.0465   61.966   1.5298   61.426   1.6658 0.5400047 2.261658 
1 1 1    8   20   25 o  142.272   0.9471  202.473   2.6944  205.753   3.8522  199.332   3.7700  143.399   1.3432  141.145   1.3355 2.254761 1.894143 
1 1 1    8   20   26 o   46.610   1.2252   21.722   1.1399   19.915   1.5846   23.660   1.6411   44.602   1.7764   48.617   1.6878 -4.015881 2.450325 
1 1 1    8   20   27 o   77.883   0.8896   60.694   1.3857   60.701   1.9519   60.687   1.9674   77.888   1.2530   77.878   1.2632 0.9666443E-02 1.779218 
1 1 1    8   20   28 o   45.651   1.1461   20.876   1.0456   21.752   1.4760   19.992   1.4815   46.615   1.5832   44.687   1.6576 1.927643 2.292163 
1 1 1    8   20   29 o   70.286   0.8651   49.439   1.2160   48.971   1.7258   49.900   1.7137   69.955   1.2335   70.617   1.2134 -0.6615753 1.730231 
1 1 1    8   20   30 f   13.034   2.8367   1.6451   0.8541   2.4231   1.2040   0.8570   1.2118   15.224   3.9290   10.844   4.0927 4.379978 5.673357 
1 1 1    8   20   31 o  123.106   0.8197  151.656   2.0182  150.930   2.8490  152.387   2.8594  122.811   1.1599  123.402   1.1586 -0.5911636 1.639422 
1 1 1    8   20   32 o  113.160   0.7877  128.061   1.7817  130.480   2.5714  125.827   2.4712  114.186   1.1259  112.133   1.1019 2.052849 1.575405 
1 1 1    8   20   33 o   19.711   1.9482   3.9068   0.7668   4.1736   1.0868   3.6424   1.0820   20.384   2.6657   19.037   2.8418 1.347204 3.896406 
1 1 1    8   20   34 o   52.914   0.8327   28.016   0.8808   29.251   1.2573   26.825   1.2345   54.060   1.1628   51.768   1.1923 2.292324 1.665484 
1 1 1    8   20   35 o   60.181   0.8095   36.293   0.9682   35.893   1.4490   36.616   1.3013   59.878   1.2100   60.485   1.0757 -0.6070328 1.619027 
1 1 1    8   20   36 o   47.040   0.8564   22.155   0.8049   22.138   1.1628   22.171   1.1154   47.021   1.2365   47.059   1.1851 -0.3772354E-01 1.712701 
1 1 1    8   20   37 o   54.515   0.8172   29.813   0.8782   29.412   1.3574   30.102   1.1517   54.194   1.2523   54.837   1.0501 -0.6431160 1.634321 
1 1 1    8   20   38 o   16.464   2.0265   2.7953   0.6384   3.7479   0.9318   1.9526   0.8765   19.300   2.4140   13.627   3.2558 5.673491 4.053085 
1 1 1    8   20   39 o   74.750   0.7123   55.859   1.0630   54.617   1.4548   57.283   1.5571   73.862   0.9848   75.639   1.0293 -1.777443 1.424543 
1 1 1    8   20   40 o   32.049   0.9748   10.297   0.6239   10.282   0.9065   10.310   0.8601   32.025   1.4153   32.072   1.3409 -0.4727936E-01 1.949620 
1 1 1    8   20   41 o   37.711   0.8600   14.285   0.6380   14.070   0.9925   14.437   0.8329   37.461   1.3247   37.961   1.0971 -0.5003014 1.719982 
1 1 1    8   20   42 o   36.951   0.8088   13.673   0.5959   13.825   0.8798   13.544   0.8101   37.139   1.1845   36.764   1.1017 0.3743668 1.617652 
1 1 1    8   20   43 o   67.294   0.5986   45.368   0.8052   44.590   1.1537   46.107   1.1242   66.729   0.8645   67.858   0.8283 -1.129517 1.197264 
1 1 1    8   20   44 o   58.990   0.5463   34.836   0.6436   35.031   0.9364   34.660   0.8861   59.145   0.7916   58.835   0.7530 0.3099670 1.092586 
1 1 1    8   20   45 f   13.805   1.5076   1.9395   0.4028   2.3495   0.5976   1.5980   0.5453   15.249   1.9596   12.362   2.2916 2.886951 3.015183 
1 1 1    8   20   46 f   32.309   0.7370   10.557   0.4493   10.215   0.7703   10.734   0.5531   31.890   1.2077   32.727   0.8450 -0.8367500 1.473960 
1 1 1    8   20   47 o   45.980   0.5178   21.196   0.4750   20.964   0.6941   21.401   0.6514   45.740   0.7588   46.220   0.7047 -0.4803009 1.035514 
1 1 1    8   20   48 o   19.752   0.8618   3.9083   0.3390   4.1285   0.5082   3.7317   0.4551   20.247   1.2549   19.257   1.1816 0.9898853 1.723668 
1 1 1    8   20   49 o   24.932   0.8764   6.4390   0.4116   6.8362   0.5128   5.7195   0.6903   26.080   0.9831   23.784   1.4511 2.295708 1.752803 
1 1 1    8   20   50 o   17.065   0.9901   2.9332   0.3365   2.7876   0.4519   3.1146   0.5043   16.598   1.3612   17.532   1.4382 -0.9343948 1.980203 
1 1 1    8   20   51 o   17.805   0.9275   3.2353   0.3227   3.3294   0.4179   3.0964   0.5079   18.154   1.1509   17.455   1.4549 0.6992779 1.855079 
1 1 1    8   20   52 o   21.641   0.5499   4.6845   0.2311   4.8091   0.3770   4.6095   0.2925   21.857   0.8623   21.425   0.6826 0.4319572 1.099806 
1 1 1    8   20   53 o   8.5112   1.2552   0.8009   0.2052   0.6028   0.3255   0.9314   0.2643   7.4714   2.0947   9.5510   1.3834 -2.079587 2.510308 
1 1 1    8   20   54 f   13.986   0.5320   1.9713   0.1471   1.9734   0.1941   1.9685   0.2255   14.003   0.6931   13.969   0.8072 0.3350258E-01 1.063945 
1 1 1    8   20   55 o   16.124   0.3663   2.5481   0.1073   2.4652   0.1265   2.7607   0.2026   15.681   0.4033   16.567   0.6115 -0.8859959 0.7325261 
1 1 1    8   20   56 o   11.661   0.4527   1.3854   0.0998   1.4189   0.1235   1.3221   0.1696   11.882   0.5196   11.439   0.7415 0.4423437 0.9054339 
1 1 1    8   20   57 o   13.857   0.2789   1.9318   0.0654   1.9362   0.0747   1.9176   0.1350   13.903   0.2687   13.810   0.4887 0.9285450E-01 0.5577220 
1 1 1    8   20   58 o   11.426   0.3205   1.4579   0.0587   1.5802   0.0673   1.0703   0.1199   12.557   0.2680   10.294   0.5822 2.263313 0.6409173 
1 1 1    8   20   59 o   4.4541   0.8825   0.2121   0.0787   0.2058   0.0967   0.2244   0.1357   4.3593   1.1066   4.5488   1.3750 -0.1894908 1.765020 
1 1 1    8   20   60 o   7.4544   0.5836   0.5486   0.0828   0.6504   0.1455   0.4999   0.1006   7.9182   0.9188   6.9907   0.7197 0.9274650 1.167115 
1 1 1    8   20   61 o   3.4590   0.9269   0.0914   0.0894   0.1627   0.1376   0.0393   0.1176   3.9685   1.3947   2.9494   1.2212 1.019159 1.853796 
1 1 1    8   20   62 o   13.482   0.5107   1.8939   0.1355   1.9899   0.1795   1.7665   0.2067   13.927   0.6443   13.038   0.7926 0.8892155 1.021470 
1 1 1    8   20   63 o   5.1166   1.0922   0.3104   0.1216   0.2448   0.1618   0.3956   0.1845   4.5571   1.5163   5.6761   1.5723 -1.118969 2.184353 
1 1 1    8   20   64 o   3.5022   1.0088   0.0942   0.1129   0.0353   0.1534   0.1637   0.1666   3.1093   1.3446   3.8952   1.5043 -0.7858224 2.017626 
1 1 1    8   20   65 o   4.2531   1.0149   0.2260   0.1039   0.1631   0.1400   0.3033   0.1551   3.7217   1.3940   4.7846   1.4754 -1.062854 2.029739 
1 1 1    8   20   66 f   2.7827   0.8670   0.0065   0.0960   0.0572   0.1330  -0.0487   0.1386   3.0094   1.2749   2.5560   1.1753 0.4534361 1.733963 
1 1 1    8   20   67 o   4.1305   0.9052   0.2110   0.0838   0.1677   0.1177   0.2555   0.1194   3.7302   1.2920   4.5307   1.2682 -0.8004534 1.810446 
1 1 1    8   20   68 o   5.5109   0.7024   0.3470   0.0750   0.3992   0.1057   0.2939   0.1066   6.0364   0.8752   4.9854   1.0988 1.051005 1.404722 
1 1 1    8   20   69 o   2.7783   0.7970   0.0575   0.0697   0.0327   0.0980   0.0828   0.0992   2.5915   1.0960   2.9652   1.1576 -0.3736801 1.594098 
1 1 1    8   20   70 o   2.4868   0.7397   0.0236   0.0640  -0.0151   0.0897   0.0636   0.0912   2.2130   0.9887   2.7605   1.1004 -0.5475373 1.479371 
1 1 1    8   20   71 o   2.1785   0.6975  -0.0432   0.0660   0.0206   0.0998  -0.0930   0.0880   2.5302   1.0890   1.8268   0.8717 0.7034421 1.394957 
1 1 1    8   20   72 o   3.2064   0.7580   0.1165   0.0571   0.1099   0.0794   0.1237   0.0823   3.1300   1.0623   3.2828   1.0817 -0.1528533 1.516051 
1 1 1    8   20   73 o   2.6450   0.7222   0.0521   0.0548   0.0174   0.0709   0.1036   0.0865   2.2024   0.9318   3.0877   1.1037 -0.8852780 1.444460 
1 1 1    8   21    0 o  102.621   1.2300  105.421   3.5679  105.421   3.5679  105.421   3.5679  102.621   1.7395  102.621   1.7395 0.000000 0.000000 
1 1 1    8   21    1 o  166.857   1.1785  278.459   3.9319  276.587   5.4887  280.432   5.6351  166.282   1.6504  167.433   1.6828 -1.150833 2.357062 
1 1 1    8   21    2 o  147.065   1.1542  216.390   3.3941  218.490   4.7617  214.222   4.8391  147.791   1.6110  146.339   1.6534 1.451874 2.308444 
1 1 1    8   21    3 o  133.648   1.1447  178.334   3.0558  172.294   4.1931  185.175   4.4626  131.240   1.5975  136.057   1.6400 -4.816177 2.289419 
1 1 1    8   21    4 o  162.543   1.1882  264.162   3.8612  253.739   5.3999  275.068   5.5233  159.263   1.6953  165.823   1.6654 -6.559860 2.376465 
1 1 1    8   21    5 o  149.437   1.3854  223.245   4.1258  225.506   6.1138  221.354   5.5908  150.129   2.0362  148.746   1.8793 1.382614 2.770890 
1 1 1    8   21    6 o   67.206   1.6269   45.178   2.1863   44.172   3.0539   46.236   3.1314   66.439   2.2983   67.974   2.3034 -1.534782 3.253834 
1 1 1    8   21    7 o  159.956   1.2548  255.949   4.0141  253.758   5.6444  258.192   5.7097  159.264   1.7720  160.649   1.7771 -1.385223 2.509608 
1 1 1    8   21    8 o  218.995   1.5025  479.793   6.5802  472.196   9.2255  487.660   9.3884  217.231   2.1234  220.759   2.1264 -3.528091 3.005073 
1 1 1    8   21    9 o  173.167   1.3481  300.070   4.6666  301.383   6.5073  298.680   6.6959  173.559   1.8747  172.776   1.9378 0.7829285 2.696157 
1 1 1    8   21   10 f  111.617   1.3708  124.276   3.0514  119.956   4.1347  129.443   4.5218  109.494   1.8881  113.739   1.9878 -4.244095 2.741564 
1 1 1    8   21   11 o  132.077   1.2270  174.362   3.2388  170.459   4.4782  178.643   4.6897  130.529   1.7154  133.625   1.7548 -3.095200 2.453977 
1 1 1    8   21   12 o  219.465   1.4560  481.976   6.3884  481.580   8.9047  482.396   9.1701  219.375   2.0296  219.556   2.0883 -0.1812134 2.912087 
1 1 1    8   21   13 o  180.515   1.2864  326.031   4.6249  325.929   6.2622  326.153   6.8599  180.488   1.7348  180.541   1.8998 -0.5271912E-01 2.572701 
1 1 1    8   21   14 o  100.973   1.0645  101.978   2.1490  102.713   3.0871  101.286   2.9933  101.326   1.5233  100.621   1.4874 0.7049255 2.129094 
1 1 1    8   21   15 o   47.020   1.5851   22.125   1.4898   21.132   2.0896   23.152   2.1245   45.946   2.2740   48.093   2.2088 -2.146931 3.170109 
1 1 1    8   21   16 o   31.759   2.2070   10.214   1.3863   11.573   1.9216   8.7391   2.0020   33.991   2.8266   29.526   3.3902 4.465063 4.413980 
1 1 1    8   21   17 o  143.152   1.0122  204.976   2.8978  208.223   4.1353  201.844   4.0618  144.265   1.4332  142.038   1.4298 2.226868 2.024501 
1 1 1    8   21   18 o   96.143   1.0199   92.381   1.9574   90.896   2.6782   94.085   2.8679   95.316   1.4049   96.971   1.4787 -1.655060 2.039723 
1 1 1    8   21   19 o  249.840   1.3465  624.804   6.7280  625.599   9.5410  624.016   9.4890  249.998   1.9082  249.682   1.9002 0.3155670 2.692972 
1 1 1    8   21   20 o   88.367   1.0006   78.130   1.7684   78.004   2.4877   78.259   2.5142   88.295   1.4087   88.439   1.4214 -0.1442947 2.001263 
1 1 1    8   21   21 o   49.265   1.3706   24.333   1.3478   23.620   1.9503   24.986   1.8648   48.571   2.0077   49.960   1.8663 -1.388702 2.741117 
1 1 1    8   21   22 o   18.626   2.9594   3.5578   1.1219   2.1745   1.5559   5.0561   1.6193   14.812   4.6919   22.440   3.6081 -7.627891 5.918870 
1 1 1    8   21   23 o  111.652   0.9746  124.754   2.1761  122.308   3.0779  127.198   3.0769  110.557   1.3920  112.747   1.3645 -2.190224 1.949267 
1 1 1    8   21   24 o  113.015   1.0010  127.945   2.2471  128.938   3.0133  126.700   3.3728  113.515   1.3273  112.515   1.4988 0.9996872 2.002002 
1 1 1    8   21   25 o   60.605   1.0079   36.758   1.2216   36.672   1.7210   36.846   1.7343   60.533   1.4216   60.676   1.4291 -0.1424904 2.015752 
1 1 1    8   21   26 o   61.728   0.9616   38.132   1.1867   39.523   1.6864   36.768   1.6702   62.843   1.3418   60.612   1.3778 2.230602 1.923186 
1 1 1    8   21   27 o  108.117   0.8319  116.967   1.7989  117.274   2.5358  116.657   2.5522  108.260   1.1712  107.974   1.1818 0.2861404 1.663857 
1 1 1    8   21   28 o  121.448   0.8351  147.590   2.0282  147.940   2.8856  147.247   2.8513  121.590   1.1866  121.305   1.1753 0.2841949 1.670107 
1 1 1    8   21   29 o   40.110   1.1581   16.081   0.9278   14.948   1.2842   17.317   1.3418   38.635   1.6620   41.585   1.6133 -2.950783 2.316208 
1 1 1    8   21   30 o   65.572   0.9725   42.987   1.2675   43.554   1.9067   42.537   1.6967   65.956   1.4454   65.189   1.3014 0.7670593 1.944936 
1 1 1    8   21   31 o   86.446   0.7624   74.774   1.3181   73.515   1.8532   76.063   1.8751   85.709   1.0811   87.183   1.0754 -1.473228 1.524894 
1 1 1    8   21   32 o   79.776   0.7395   63.690   1.1798   63.872   1.6632   63.505   1.6740   79.891   1.0409   79.660   1.0507 0.2304840 1.478994 
1 1 1    8   21   33 o  124.457   0.7878  155.005   1.9606  156.690   2.8041  153.393   2.7424  125.118   1.1206  123.796   1.1076 1.321823 1.575603 
1 1 1    8   21   34 o   79.011   0.7602   62.498   1.2008   62.040   1.7183   62.935   1.6787   78.727   1.0913   79.295   1.0585 -0.5680542 1.520313 
1 1 1    8   21   35 o   25.265   1.4138   6.4220   0.7124   6.1323   1.0311   6.6865   0.9855   24.715   2.0860   25.816   1.9088 -1.100927 2.827556 
1 1 1    8   21   36 o   30.084   1.2445   9.0096   0.7405   9.5316   1.1482   8.6379   0.9689   30.819   1.8628   29.350   1.6507 1.469160 2.488917 
1 1 1    8   21   37 o   97.699   0.7494   95.598   1.4638   97.896   2.0648   93.276   2.0755   98.882   1.0441   96.517   1.0752 2.364784 1.498733 
1 1 1    8   21   38 o   64.244   0.7102   41.294   0.9122   42.411   1.3127   40.251   1.2685   65.083   1.0085   63.405   1.0003 1.678768 1.420445 
1 1 1    8   21   39 o   41.323   0.8521   17.104   0.7041   17.495   1.0080   16.731   0.9839   41.784   1.2062   40.862   1.2040 0.9220161 1.704216 
1 1 1    8   21   40 o   36.711   0.7966   13.490   0.5841   13.777   0.8519   13.235   0.8025   37.077   1.1488   36.345   1.1040 0.7327881 1.593297 
1 1 1    8   21   41 o   36.466   0.7558   13.349   0.5496   12.972   0.8020   13.683   0.7547   35.977   1.1146   36.956   1.0211 -0.9789658 1.511580 
1 1 1    8   21   42 o   72.049   0.5593   51.951   0.8050   52.521   1.1693   51.437   1.1099   72.423   0.8073   71.675   0.7742 0.7476273 1.118528 
1 1 1    8   21   43 o   26.880   0.8586   7.2415   0.4605   7.3916   0.6778   7.1129   0.6275   27.135   1.2489   26.624   1.1785 0.5107670 1.717114 
1 1 1    8   21   44 o   65.784   0.5166   43.242   0.6781   44.747   1.0000   41.960   0.9227   66.839   0.7480   64.729   0.7127 2.110229 1.033217 
1 1 1    8   21   45 o   40.337   0.5869   16.416   0.4677   15.536   0.7083   17.095   0.6228   39.366   0.8997   41.309   0.7538 -1.943756 1.173750 
1 1 1    8   21   46 o   23.703   0.7796   5.6205   0.3676   5.8732   0.5538   5.4215   0.4915   24.173   1.1455   23.234   1.0578 0.9392948 1.559218 
1 1 1    8   21   47 o   41.343   0.4875   17.150   0.4022   16.823   0.5855   17.443   0.5535   40.965   0.7146   41.721   0.6634 -0.7551651 0.9750565 
1 1 1    8   21   48 o   24.714   0.6987   6.1345   0.3438   6.0721   0.4638   6.2106   0.5123   24.581   0.9434   24.848   1.0308 -0.2670994 1.397341 
1 1 1    8   21   49 o   20.621   0.6675   4.2709   0.2741   4.3529   0.4089   4.2041   0.3693   20.795   0.9832   20.447   0.9030 0.3482132 1.334938 
1 1 1    8   21   50 o   12.583   1.0152   1.6085   0.2537   1.6181   0.3826   1.6010   0.3388   12.605   1.5178   12.562   1.3487 0.4280853E-01 2.030448 
1 1 1    8   21   51 o   14.651   0.8933   2.1809   0.2614   2.1135   0.3756   2.2443   0.3640   14.424   1.3019   14.878   1.2234 -0.4533968 1.786523 
1 1 1    8   21   52 o   21.945   0.5959   4.8518   0.2596   4.8258   0.3462   4.8853   0.3924   21.889   0.7907   22.002   0.8918 -0.1130447 1.191878 
1 1 1    8   21   53 o   18.906   0.5990   3.6521   0.2234   3.2840   0.3339   3.9506   0.3007   18.015   0.9268   19.797   0.7593 -1.782278 1.198095 
1 1 1    8   21   54 o   17.872   0.5426   3.2562   0.1828   3.1276   0.3132   3.3226   0.2251   17.573   0.8912   18.172   0.6193 -0.5990086 1.085292 
1 1 1    8   21   55 o   13.246   0.4593   1.7982   0.1194   1.9709   0.1594   1.5775   0.1802   13.995   0.5694   12.498   0.7210 1.497544 0.9186910 
1 1 1    8   21   56 o   5.6392   1.0284   0.3415   0.1165   0.2991   0.1556   0.3955   0.1758   5.2555   1.4386   6.0229   1.4700 -0.7674236 2.056773 
1 1 1    8   21   57 o   18.221   0.2252   3.3980   0.0760   3.5193   0.0926   3.1461   0.1333   18.743   0.2470   17.699   0.3767 1.043379 0.4504424 
1 1 1    8   21   58 o   12.826   0.2789   1.6686   0.0620   1.6831   0.0717   1.6260   0.1230   12.955   0.2768   12.698   0.4843 0.2577553 0.5577823 
1 1 1    8   21   59 o   7.3256   0.4770   0.5565   0.0668   0.5812   0.0843   0.5148   0.1097   7.5711   0.5569   7.0801   0.7745 0.4909544 0.9539034 
1 1 1    8   21   60 o   17.861   0.1780   3.1824   0.0576   3.2451   0.1078   3.1573   0.0682   17.971   0.2999   17.751   0.1920 0.2192993 0.3560409 
1 1 1    8   21   61 o   6.9060   0.2902   0.4268   0.0302   0.4014   0.0327   0.5704   0.0778   6.3227   0.2586   7.4894   0.5196 -1.166652 0.5804452 
1 1 1    8   21   62 o   5.4262   0.7432   0.3329   0.0730   0.3488   0.0885   0.2989   0.1292   5.7799   0.7660   5.0725   1.2739 0.7073956 1.486454 
1 1 1    8   21   63 o   3.7305   1.0330   0.1361   0.1126   0.0929   0.1531   0.1871   0.1662   3.4139   1.4010   4.0471   1.5184 -0.6332037 2.066040 
1 1 1    8   21   64 o   4.5012   0.9941   0.2653   0.1031   0.3266   0.1389   0.1900   0.1538   5.0728   1.3461   3.9295   1.4632 1.143250 1.988225 
1 1 1    8   21   65 o   2.9252   0.8941   0.0374   0.0958   0.0228   0.1317   0.0538   0.1395   2.8169   1.2320   3.0334   1.2962 -0.2164695 1.788276 
1 1 1    8   21   66 o   6.3677   0.6561   0.4490   0.0835   0.4253   0.1175   0.4733   0.1187   6.1827   0.9498   6.5527   0.9054 -0.3699498 1.312227 
1 1 1    8   21   67 o   3.1934   0.8769   0.1027   0.0803   0.1058   0.1143   0.0997   0.1128   3.2196   1.2456   3.1672   1.2347 0.5244255E-01 1.753897 
1 1 1    8   21   68 o   3.0265   0.8471   0.0833   0.0768   0.0562   0.1131   0.1065   0.1047   2.8678   1.1932   3.1853   1.2027 -0.3175273 1.694200 
1 1 1    8   21   69 o   5.5296   0.6587   0.3425   0.0711   0.3373   0.1036   0.3471   0.0977   5.4265   0.9913   5.6327   0.8675 -0.2062263 1.317328 
1 1 1    8   21   70 o   4.0244   0.8495   0.1958   0.0732   0.2136   0.1099   0.1816   0.0982   4.1681   1.2330   3.8807   1.1689 0.2874177 1.698995 
1 1 1    8   21   71 f   2.9224   0.8144   0.0700   0.0685   0.1146   0.1119   0.0432   0.0867   3.2796   1.2420   2.5652   1.0537 0.7144732 1.628768 
1 1 1    8   21   72 o   2.4481   0.7138   0.0356   0.0570   0.0131   0.0861   0.0531   0.0760   2.3439   1.0102   2.5523   1.0088 -0.2084181 1.427619 
1 1 1    8   22    0 o   43.364   2.3225   19.142   2.8162   19.142   2.8162   19.142   2.8162   43.364   3.2845   43.364   3.2845 0.000000 0.000000 
1 1 1    8   22    1 o  187.330   1.1724  351.079   4.3925  351.833   6.2203  350.329   6.2034  187.530   1.6585  187.129   1.6575 0.4012146 2.344775 
1 1 1    8   22    2 o  146.327   1.0858  214.124   3.1770  218.954   4.5415  209.495   4.4459  147.942   1.5349  144.712   1.5361 3.230820 2.171523 
1 1 1    8   22    3 o   76.176   1.2567   58.101   1.9132   59.802   2.6825   56.339   2.7296   77.312   1.7348   75.039   1.8188 2.273109 2.513483 
1 1 1    8   22    4 o  159.931   1.2740  257.581   3.9642  248.544   6.3357  263.395   5.0819  157.600   2.0100  162.261   1.5660 -4.661560 2.548047 
1 1 1    8   22    5 o  168.584   1.2011  284.382   4.0482  282.814   5.7971  285.875   5.6555  168.128   1.7240  169.039   1.6728 -0.9101868 2.402205 
1 1 1    8   22    6 o  103.939   1.0684  108.083   2.2208  109.223   3.1355  106.935   3.1460  104.489   1.5004  103.389   1.5214 1.100677 2.136801 
1 1 1    8   22    7 o  112.462   1.0688  126.589   2.4012  127.898   3.3278  125.166   3.4683  113.071   1.4715  111.854   1.5504 1.216850 2.137538 
1 1 1    8   22    8 o   86.258   1.2424   73.737   2.0868   71.465   2.6441   77.488   3.3980   84.518   1.5642   87.997   1.9308 -3.478996 2.484858 
1 1 1    8   22    9 o   84.493   1.2141   71.614   2.0459   68.145   2.9583   74.793   2.8325   82.525   1.7924   86.461   1.6380 -3.936111 2.428126 
1 1 1    8   22   10 o   81.748   1.3439   66.856   2.1910   66.624   2.9859   67.127   3.2251   81.596   1.8297   81.900   1.9689 -0.3032608 2.687839 
1 1 1    8   22   11 o  249.363   1.4979  622.395   7.4703  619.508   10.536  625.313   10.593  248.782   2.1176  249.945   2.1191 -1.162796 2.995780 
1 1 1    8   22   12 o   89.149   1.4863   79.517   2.5542   79.690   4.2198   79.417   3.2088   89.214   2.3650   89.084   1.8010 0.1300278 2.972679 
1 1 1    8   22   13 o  159.219   1.1682  253.662   3.7194  254.340   5.3042  253.007   5.2170  159.428   1.6635  159.011   1.6404 0.4169312 2.336310 
1 1 1    8   22   14 f   60.148   1.8674   35.961   2.1429   35.326   2.6467   37.170   3.6509   59.399   2.2279   60.898   2.9976 -1.499298 3.734851 
1 1 1    8   22   15 f  108.059   1.0587  116.884   2.2871  119.095   3.2096  114.603   3.2598  109.099   1.4710  107.020   1.5230 2.079590 2.117371 
1 1 1    8   22   16 o  102.684   1.1062  105.547   2.2706  106.776   3.1721  104.255   3.2516  103.299   1.5354  102.069   1.5929 1.229492 2.212401 
1 1 1    8   22   17 o   35.801   1.8948   12.874   1.3505   13.197   1.8376   12.495   1.9914   36.293   2.5316   35.308   2.8200 0.9851913 3.789641 
1 1 1    8   22   18 o   39.032   1.7100   15.308   1.3300   15.951   1.8296   14.588   1.9368   39.907   2.2924   38.157   2.5379 1.749886 3.419935 
1 1 1    8   22   19 o   94.196   0.9236   88.695   1.7391   85.957   2.4149   91.644   2.5066   92.688   1.3027   95.705   1.3096 -3.016945 1.847150 
1 1 1    8   22   20 o   50.763   1.2408   25.783   1.2594   26.520   1.8045   25.082   1.7587   51.471   1.7529   50.056   1.7567 1.414326 2.481669 
1 1 1    8   22   21 o  165.301   1.0068  273.447   3.3285  272.758   4.7115  274.133   4.7031  165.093   1.4269  165.509   1.4208 -0.4161224 2.013640 
1 1 1    8   22   22 o   87.606   0.8983   76.784   1.5738   78.093   2.2408   75.511   2.2110   88.342   1.2682   86.869   1.2726 1.472740 1.796660 
1 1 1    8   22   23 o   52.587   1.0977   27.666   1.1540   26.544   1.6132   28.843   1.6514   51.494   1.5664   53.679   1.5382 -2.184959 2.195360 
1 1 1    8   22   24 o   85.269   0.9919   72.833   1.6685   73.156   2.1895   72.386   2.5769   85.500   1.2804   85.037   1.5152 0.4634552 1.983722 
1 1 1    8   22   25 o   74.460   0.8748   55.487   1.3026   56.411   1.8409   54.561   1.8433   75.081   1.2260   73.839   1.2482 1.242874 1.749584 
1 1 1    8   22   26 o  167.094   0.9756  279.463   3.2601  280.244   4.6266  278.693   4.5946  167.325   1.3825  166.862   1.3768 0.4630432 1.951123 
1 1 1    8   22   27 o   55.339   1.0316   30.689   1.1405   29.879   1.6385   31.450   1.5883   54.628   1.4997   56.050   1.4169 -1.421524 2.063175 
1 1 1    8   22   28 o   66.160   0.8365   43.809   1.1069   44.088   1.5645   43.529   1.5663   66.371   1.1786   65.949   1.1875 0.4222336 1.673085 
1 1 1    8   22   29 o   74.452   0.7914   55.472   1.1782   55.342   1.6484   55.607   1.6847   74.364   1.1083   74.540   1.1301 -0.1760712 1.582865 
1 1 1    8   22   30 o   82.375   0.8137   67.932   1.3403   66.550   1.9010   69.299   1.8899   81.540   1.1657   83.209   1.1356 -1.668938 1.627410 
1 1 1    8   22   31 o   32.577   1.2817   10.649   0.8334   9.8416   1.1754   11.466   1.1820   31.330   1.8758   33.823   1.7473 -2.492867 2.563469 
1 1 1    8   22   32 o   43.649   0.9755   19.084   0.8514   18.556   1.2021   19.616   1.2060   43.042   1.3964   44.257   1.3625 -1.214321 1.950983 
1 1 1    8   22   33 o   43.100   0.9900   18.591   0.8529   19.279   1.2286   17.952   1.1851   43.868   1.4003   42.332   1.3998 1.536678 1.979950 
1 1 1    8   22   34 o   48.961   1.0203   24.081   0.9676   23.786   1.5737   24.260   1.2270   48.707   1.6155   49.216   1.2465 -0.5091019 2.040525 
1 1 1    8   22   35 o   32.472   1.1150   10.551   0.7232   11.052   1.0550   10.106   0.9934   33.197   1.5890   31.747   1.5645 1.449907 2.229903 
1 1 1    8   22   36 o   28.747   1.2026   8.3764   0.6840   7.1620   0.9854   9.5056   0.9502   26.707   1.8447   30.787   1.5432 -4.079782 2.405105 
1 1 1    8   22   37 o   27.461   1.0848   7.5595   0.5953   7.6948   0.8619   7.4360   0.8233   27.694   1.5560   27.227   1.5118 0.4672756 2.169547 
1 1 1    8   22   38 o   43.221   0.7334   18.686   0.6333   19.288   0.9206   18.144   0.8726   43.881   1.0490   42.561   1.0251 1.319260 1.466745 
1 1 1    8   22   39 o   56.169   0.6169   31.584   0.6926   31.789   0.9968   31.392   0.9631   56.344   0.8846   55.993   0.8600 0.3507347 1.233739 
1 1 1    8   22   40 o   11.959   2.0813   1.5128   0.4946   1.5662   0.6853   1.4549   0.7145   12.180   2.8591   11.738   3.0253 0.4421654 4.162554 
1 1 1    8   22   41 o   32.518   0.7786   10.617   0.5054   10.353   0.7318   10.857   0.6989   32.128   1.1389   32.907   1.0619 -0.7792244 1.557215 
1 1 1    8   22   42 o   26.030   0.8684   6.7973   0.4489   6.8546   0.6774   6.7525   0.5994   26.122   1.2967   25.938   1.1555 0.1832008 1.736815 
1 1 1    8   22   43 o   29.953   0.7070   8.9273   0.4214   9.7042   0.6363   8.3205   0.5623   31.102   1.0229   28.804   0.9762 2.298540 1.413931 
1 1 1    8   22   44 o   13.753   1.3866   1.9369   0.3770   1.7305   0.5569   2.1114   0.5122   13.053   2.1333   14.453   1.7719 -1.400022 2.773149 
1 1 1    8   22   45 o   31.470   0.6568   9.9597   0.4035   9.8540   0.6433   10.028   0.5181   31.319   1.0269   31.621   0.8192 -0.3020878 1.313655 
1 1 1    8   22   46 o   34.249   0.5428   11.720   0.3692   12.131   0.5604   11.406   0.4908   34.772   0.8058   33.727   0.7276 1.044853 1.085647 
1 1 1    8   22   47 o   41.452   0.4535   17.255   0.3750   16.760   0.5461   17.697   0.5158   40.884   0.6679   42.020   0.6137 -1.135574 0.9070314 
1 1 1    8   22   48 o   36.343   0.4691   13.294   0.3386   12.847   0.5047   13.660   0.4566   35.778   0.7053   36.908   0.6186 -1.129959 0.9381179 
1 1 1    8   22   49 o   39.372   0.4007   15.564   0.3150   15.098   0.4547   15.995   0.4369   38.800   0.5860   39.944   0.5468 -1.144264 0.8014992 
1 1 1    8   22   50 o   7.1532   1.4405   0.5428   0.2154   0.6012   0.3204   0.4946   0.2909   7.4778   2.0721   6.8286   2.0018 0.6491961 2.881095 
1 1 1    8   22   51 o   11.489   0.8496   1.3428   0.1942   1.3511   0.2898   1.3360   0.2617   11.512   1.2588   11.467   1.1412 0.4471684E-01 1.699116 
1 1 1    8   22   52 o   8.4377   1.1000   0.7407   0.1793   1.0045   0.2683   0.5277   0.2411   9.8935   1.3559   6.9818   1.7326 2.911648 2.200083 
1 1 1    8   22   53 f   19.425   0.5340   3.8007   0.2072   4.0375   0.3015   3.5887   0.2853   19.998   0.7539   18.853   0.7566 1.144590 1.068092 
1 1 1    8   22   54 o   11.403   0.8104   1.3343   0.1847   1.3382   0.2566   1.3302   0.2660   11.426   1.1230   11.380   1.1687 0.4581070E-01 1.620765 
1 1 1    8   22   55 o   9.8345   0.9005   1.0057   0.1707   1.0069   0.2810   1.0049   0.2149   9.7879   1.4357   9.8811   1.0874 -0.9317875E-01 1.800985 
1 1 1    8   22   56 o   11.309   0.6990   1.2959   0.1392   1.3658   0.2737   1.2714   0.1617   11.433   1.1968   11.185   0.7227 0.2483597 1.398085 
1 1 1    8   22   57 o   9.0503   0.5177   0.8387   0.0920   0.8528   0.1199   0.8184   0.1435   9.1615   0.6541   8.9390   0.8026 0.2225742 1.035369 
1 1 1    8   22   58 o   7.5840   0.5609   0.5932   0.0836   0.5998   0.1090   0.5839   0.1303   7.6559   0.7117   7.5120   0.8672 0.1439033 1.121836 
1 1 1    8   22   59 o   5.5166   0.7302   0.3339   0.0777   0.3885   0.1059   0.2703   0.1143   6.1084   0.8670   4.9248   1.1751 1.183655 1.460337 
1 1 1    8   22   60 f   18.798   0.2196   3.5384   0.0792   3.4960   0.0985   3.6155   0.1329   18.656   0.2641   18.940   0.3508 -0.2840233 0.4391162 
1 1 1    8   22   61 o   4.7346   0.7130   0.2325   0.0617   0.2019   0.0740   0.3024   0.1119   4.2950   0.8908   5.1742   1.1136 -0.8792262 1.426018 
1 1 1    8   22   62 o   3.4380   0.8569   0.1201   0.0554   0.1220   0.0586   0.1043   0.1713   3.3094   0.8725   3.5666   1.4751 -0.2572527 1.713813 
1 1 1    8   22   63 f   5.9215   0.9676   0.4431   0.1129   0.5202   0.1628   0.3717   0.1567   6.5007   1.2978   5.3423   1.4355 1.158404 1.935164 
1 1 1    8   22   64 o   3.4453   1.0009   0.0950   0.1146   0.1902   0.1670   0.0102   0.1577   3.9428   1.5102   2.9478   1.3140 0.9949951 2.001793 
1 1 1    8   22   65 o   3.5333   1.0424   0.1144   0.1224   0.0957   0.1678   0.1356   0.1790   3.4075   1.4372   3.6590   1.5103 -0.2515407 2.084842 
1 1 1    8   22   66 o   4.3764   0.9700   0.2361   0.1089   0.3895   0.1507   0.0684   0.1576   5.5354   1.3672   3.2175   1.3762 2.317887 1.939901 
1 1 1    8   22   67 o   2.7288   0.8893  -0.0447   0.1109  -0.0104   0.1370  -0.1097   0.1889   2.6999   1.2135   2.7578   1.3002 -0.5791664E-01 1.778538 
1 1 1    8   22   68 o   3.3428   0.9153   0.1163   0.0872   0.1008   0.1199   0.1337   0.1270   3.2099   1.2672   3.4756   1.3212 -0.2656894 1.830692 
1 1 1    8   22   69 f   2.4005   0.7690  -0.0315   0.0802  -0.0690   0.1137   0.0057   0.1131   2.2303   1.0404   2.5708   1.1328 -0.3405495 1.538068 
1 1 1    8   22   70 o   2.4506   0.7357   0.0216   0.0616   0.0047   0.0795   0.0472   0.0976   2.2131   0.9625   2.6882   1.1128 -0.4750724 1.471308 
1 1 1    8   22   71 o   2.2554   0.7498  -0.1041   0.0841  -0.0138   0.1343  -0.1624   0.1079   2.6624   1.1988   1.8484   0.9009 0.8139969 1.499612 
1 1 1    8   23    0 o   25.999   2.8014   7.0944   1.9581   7.0944   1.9581   7.0944   1.9581   25.999   3.9618   25.999   3.9618 0.000000 0.000000 
1 1 1    8   23    1 o   52.993   1.4272   28.103   1.5118   27.954   2.1003   28.263   2.1779   52.848   1.9871   53.138   2.0493 -0.2895164 2.854461 
1 1 1    8   23    2 o  116.894   1.0342  136.708   2.4178  137.654   3.4214  135.764   3.4171  117.298   1.4584  116.490   1.4667 0.8083649 2.068402 
1 1 1    8   23    3 o   88.798   1.1275   78.899   1.9852   78.869   3.0113   78.923   2.6402   88.779   1.6959   88.816   1.4864 -0.3710175E-01 2.255091 
1 1 1    8   23    4 o   49.431   1.5036   24.462   1.4840   26.364   2.1177   22.626   2.0801   51.321   2.0632   47.541   2.1877 3.780319 3.007157 
1 1 1    8   23    5 o   74.980   1.1961   56.226   1.7881   56.650   2.6401   55.867   2.4304   75.239   1.7545   74.721   1.6263 0.5175934 2.392287 
1 1 1    8   23    6 o  166.982   1.0723  278.957   3.5808  276.915   5.0272  281.061   5.1017  166.362   1.5109  167.602   1.5220 -1.240158 2.144583 
1 1 1    8   23    7 o  215.643   1.3820  464.360   5.8049  460.671   7.3976  470.273   9.3647  214.553   1.7240  216.732   2.1604 -2.178848 2.763959 
1 1 1    8   23    8 o  108.889   0.9824  118.539   2.1385  123.019   3.0699  114.315   2.9807  110.887   1.3842  106.892   1.3943 3.994911 1.964715 
1 1 1    8   23    9 o  148.710   1.0149  221.249   3.0184  223.008   4.2952  219.534   4.2425  149.294   1.4385  148.127   1.4321 1.166992 2.029804 
1 1 1    8   23   10 o   28.601   2.2232   8.2169   1.2694   8.5796   1.7709   7.8335   1.8206   29.254   3.0266   27.948   3.2572 1.306437 4.446299 
1 1 1    8   23   11 o  158.863   1.0271  252.432   3.2624  256.329   4.6793  248.747   4.5509  160.055   1.4618  157.671   1.4432 2.383774 2.054132 
1 1 1    8   23   12 o   56.301   1.4640   31.551   1.6389   30.129   2.1832   33.388   2.4807   54.858   1.9898   57.744   2.1480 -2.885323 2.928025 
1 1 1    8   23   13 o  124.565   0.9585  155.159   2.3871  152.012   3.3211  158.523   3.4334  123.260   1.3472  125.871   1.3639 -2.611160 1.917028 
1 1 1    8   23   14 o   76.022   1.1589   57.840   1.7619   57.965   2.5072   57.718   2.4764   76.103   1.6472   75.941   1.6305 0.1618500 2.317719 
1 1 1    8   23   15 o  149.823   1.1259  224.630   3.3634  224.920   4.9560  224.382   4.5796  149.908   1.6530  149.738   1.5292 0.1698914 2.251858 
1 1 1    8   23   16 o   75.829   1.1326   57.546   1.7174   57.693   2.4533   57.405   2.4050   75.923   1.6157   75.734   1.5878 0.1888809 2.265249 
1 1 1    8   23   17 f  169.574   1.1389  287.226   3.8559  297.340   5.6567  278.447   5.2700  172.353   1.6410  166.794   1.5798 5.559525 2.277882 
1 1 1    8   23   18 o   81.672   1.1454   66.716   1.8696   68.138   2.7039   65.414   2.5880   82.504   1.6387   80.840   1.6007 1.663841 2.290754 
1 1 1    8   23   19 o   45.426   1.3824   20.762   1.2496   21.933   1.7154   19.439   1.8239   46.801   1.8327   44.052   2.0702 2.749363 2.764846 
1 1 1    8   23   20 o   21.589   2.7265   4.8268   1.1386   3.9791   1.6285   5.6376   1.5927   19.491   4.2933   23.687   3.3619 -4.195896 5.452973 
1 1 1    8   23   21 o   25.736   2.0949   6.6706   1.0742   6.9763   1.4790   6.3293   1.5627   26.367   2.8047   25.104   3.1124 1.262493 4.189700 
1 1 1    8   23   22 o  165.435   1.1111  273.797   3.6616  271.784   4.9524  276.223   5.4381  164.773   1.5028  166.097   1.6370 -1.323929 2.222218 
1 1 1    8   23   23 o   99.705   0.9258   99.455   1.8401   99.022   2.5000   99.967   2.7183   99.471   1.2567   99.938   1.3600 -0.4667206 1.851699 
1 1 1    8   23   24 o   85.607   0.9075   73.009   1.5282   71.531   1.9794   75.190   2.4043   84.545   1.1706   86.668   1.3871 -2.122581 1.815043 
1 1 1    8   23   25 o   22.015   1.9943   4.9071   0.8664   5.8486   1.2292   3.9777   1.2213   24.139   2.5462   19.891   3.0701 4.248457 3.988567 
1 1 1    8   23   26 o   37.917   1.2753   14.402   0.9669   14.614   1.3844   14.199   1.3511   38.190   1.8126   37.645   1.7945 0.5452919 2.550625 
1 1 1    8   23   27 o   64.995   0.8783   42.266   1.1414   43.044   1.6398   41.534   1.5897   65.574   1.2504   64.415   1.2339 1.158958 1.756694 
1 1 1    8   23   28 o   76.321   0.8317   58.302   1.2692   58.473   1.8145   58.138   1.7759   76.430   1.1871   76.212   1.1651 0.2179413 1.663315 
1 1 1    8   23   29 o   61.088   0.8641   37.323   1.0550   38.353   1.5262   36.381   1.4601   61.894   1.2329   60.283   1.2111 1.611565 1.728203 
1 1 1    8   23   30 o   90.361   0.8033   81.699   1.4514   79.918   2.0247   83.581   2.0815   89.349   1.1330   91.373   1.1390 -2.024231 1.606599 
1 1 1    8   23   31 o   43.338   1.0136   18.811   0.8781   19.025   1.2635   18.610   1.2213   43.576   1.4498   43.100   1.4169 0.4760284 2.027153 
1 1 1    8   23   32 o   38.358   1.0386   14.756   0.7961   14.433   1.1425   15.061   1.1098   37.947   1.5054   38.768   1.4313 -0.8206596 2.077234 
1 1 1    8   23   33 o   71.415   0.6894   51.052   0.9846   51.599   1.3980   50.514   1.3869   71.794   0.9736   71.036   0.9762 0.7586975 1.378726 
1 1 1    8   23   34 f   42.406   0.8293   18.005   0.7032   18.342   1.0085   17.685   0.9809   42.792   1.1784   42.020   1.1672 0.7724915 1.658637 
1 1 1    8   23   35 o   26.688   1.1596   7.1590   0.6180   6.8255   0.8840   7.4777   0.8642   26.076   1.6951   27.300   1.5828 -1.224070 2.319174 
1 1 1    8   23   36 o   60.801   0.6531   37.021   0.7940   36.254   1.1235   37.785   1.1223   60.171   0.9336   61.430   0.9135 -1.259594 1.306173 
1 1 1    8   23   37 o   12.959   2.2593   1.8251   0.5787   1.4561   0.9278   2.0600   0.7403   11.886   3.5967   14.033   2.7352 -2.147013 4.518624 
1 1 1    8   23   38 o   13.105   1.9304   1.7874   0.4994   2.2982   0.7149   1.3004   0.6980   15.081   2.3701   11.129   3.0476 3.952010 3.860764 
1 1 1    8   23   39 o   15.986   1.5177   2.5723   0.4822   2.9933   0.7035   2.1991   0.6623   17.223   2.0424   14.748   2.2454 2.474424 3.035335 
1 1 1    8   23   40 f   14.508   1.6760   2.1897   0.4684   2.5605   0.6576   1.8077   0.6674   15.914   2.0660   13.103   2.6396 2.811075 3.352007 
1 1 1    8   23   41 o   24.770   0.8856   6.1877   0.4370   5.6976   0.6281   6.6475   0.6083   23.809   1.3190   25.730   1.1821 -1.921085 1.771215 
1 1 1    8   23   42 o   66.253   0.5205   43.973   0.6896   43.767   0.9792   44.176   0.9713   66.098   0.7407   66.408   0.7313 -0.3100433 1.040926 
1 1 1    8   23   43 o   47.340   0.5202   22.420   0.4909   22.917   0.7275   22.004   0.6652   47.818   0.7607   46.862   0.7097 0.9556198 1.040392 
1 1 1    8   23   44 o   20.077   1.0463   4.0762   0.3836   4.0655   0.7034   4.0807   0.4576   20.016   1.7572   20.139   1.1362 -0.1228676 2.092577 
1 1 1    8   23   45 o   34.219   0.5368   11.731   0.3651   11.879   0.5490   11.614   0.4890   34.407   0.7978   34.031   0.7185 0.3760452 1.073617 
1 1 1    8   23   46 f   24.153   0.6333   5.8694   0.3044   5.8126   0.4523   5.9165   0.4116   24.039   0.9407   24.266   0.8480 -0.2269421 1.266540 
1 1 1    8   23   47 o   32.302   0.6129   10.599   0.3659   10.776   0.4423   10.217   0.6515   32.768   0.6748   31.835   1.0233 0.9337654 1.225782 
1 1 1    8   23   48 o   8.7527   1.3739   0.8284   0.2403   0.5900   0.3530   1.0344   0.3280   7.4539   2.2109   10.052   1.6317 -2.597605 2.747840 
1 1 1    8   23   49 o   7.0736   1.4578   0.5359   0.2185   0.5171   0.3241   0.5516   0.2958   6.9839   2.1281   7.1633   1.9929 -0.1794338 2.915537 
1 1 1    8   23   50 o   5.3245   1.4046   0.2336   0.2004   0.2837   0.2998   0.1932   0.2696   5.6252   2.0504   5.0237   1.9202 0.6014366 2.809155 
1 1 1    8   23   51 o   11.572   0.8173   1.3835   0.1861   1.2421   0.2803   1.4951   0.2490   11.012   1.2724   12.132   1.0262 -1.119740 1.634670 
1 1 1    8   23   52 o   6.0058   1.2987   0.3857   0.1695   0.3966   0.2555   0.3771   0.2266   6.0867   1.8967   5.9250   1.7744 0.1617007 2.597312 
1 1 1    8   23   53 o   21.764   0.3643   4.7573   0.1566   4.7989   0.2418   4.7273   0.2054   21.837   0.5537   21.692   0.4735 0.1449661 0.7285251 
1 1 1    8   23   54 o   4.0240   1.1598   0.0007   0.1652   0.2353   0.2341  -0.2317   0.2330   4.9726   1.8120   3.0754   1.4483 1.897245 2.319675 
1 1 1    8   23   55 o   14.534   0.5349   2.1498   0.1554   2.0737   0.2161   2.2313   0.2236   14.268   0.7574   14.800   0.7555 -0.5327168 1.069824 
1 1 1    8   23   56 o   13.154   0.5617   1.8131   0.1314   1.6819   0.2462   1.8655   0.1554   12.737   0.9664   13.571   0.5726 -0.8341694 1.123331 
1 1 1    8   23   57 o   3.4075   1.0801  -0.0441   0.1452  -0.0103   0.2453  -0.0623   0.1802   3.7576   1.6604   3.0573   1.3820 0.7002347 2.160254 
1 1 1    8   23   58 o   5.9050   0.9658   0.3802   0.1047   0.4480   0.1917   0.3514   0.1250   6.1735   1.5531   5.6365   1.1485 0.5369673 1.931648 
1 1 1    8   23   59 f   6.0645   0.5825   0.3855   0.0697   0.3936   0.0918   0.3745   0.1069   6.1636   0.7450   5.9654   0.8958 0.1981354 1.165096 
1 1 1    8   23   60 o   10.341   0.2203   1.1105   0.0434   1.2054   0.0552   0.9568   0.0703   10.951   0.2521   9.7310   0.3612 1.220417 0.4405001 
1 1 1    8   23   61 o   3.3534   0.9366   0.1012   0.0981  -0.0604   0.1896   0.1602   0.1146   2.9769   1.3711   3.7299   1.2761 -0.7530327 1.873104 
1 1 1    8   23   62 o   3.2926   0.9959   0.0682   0.1214  -0.0756   0.2101   0.1404   0.1488   2.9977   1.4036   3.5875   1.4133 -0.5898626 1.991852 
1 1 1    8   23   63 o   3.8435   0.9714   0.1820   0.0895   0.1981   0.1005   0.1198   0.1972   4.0433   1.1734   3.6438   1.5485 0.3994756 1.942898 
1 1 1    8   23   64 o   3.6671   1.1337   0.1059   0.1516   0.1223   0.1821   0.0691   0.2735   3.6007   1.5070   3.7336   1.6943 -0.1328857 2.267472 
1 1 1    8   23   65 o   4.7709   1.0646   0.3034   0.1149   0.3562   0.1641   0.2526   0.1609   5.1679   1.5000   4.3739   1.5111 0.7939377 2.129183 
1 1 1    8   23   66 o   4.2736   0.9356   0.2313   0.0943   0.3151   0.1286   0.1337   0.1388   5.0354   1.2751   3.5118   1.3696 1.523597 1.871291 
1 1 1    8   23   67 o   3.0288   0.8534   0.0818   0.0781   0.0633   0.1099   0.1007   0.1110   2.8918   1.1867   3.1658   1.2269 -0.2739720 1.706862 
1 1 1    8   23   68 o   3.2391   0.8209   0.1099   0.0704   0.0554   0.0986   0.1666   0.1007   2.7538   1.1261   3.7245   1.1948 -0.9706333 1.641852 
1 1 1    8   23   69 o   2.1801   0.6785  -0.0033   0.0572  -0.0048   0.0794  -0.0017   0.0826   2.1507   0.9482   2.2094   0.9708 -0.5862331E-01 1.357002 
1 1 1    8   23   70 o   2.0709   0.6465  -0.0073   0.0525  -0.0117   0.0738  -0.0028   0.0748   2.0352   0.9036   2.1065   0.9249 -0.7124114E-01 1.293030 
1 1 1    8   24    0 o   40.494   1.6291   16.569   1.8532   16.569   1.8532   16.569   1.8532   40.494   2.3039   40.494   2.3039 0.000000 0.000000 
1 1 1    8   24    1 o   54.564   1.2807   29.837   1.3958   31.367   1.9635   28.275   1.9845   55.981   1.7537   53.148   1.8670 2.833725 2.561480 
1 1 1    8   24    2 o   84.831   1.0137   72.006   1.7197   71.972   2.4198   72.041   2.4445   84.811   1.4266   84.851   1.4405 -0.4020691E-01 2.027315 
1 1 1    8   24    3 o  166.920   1.0975  278.543   3.6460  281.566   5.4446  276.085   4.9092  167.735   1.6230  166.105   1.4777 1.629471 2.194947 
1 1 1    8   24    4 f   73.199   1.0705   53.623   1.5669   55.070   2.2185   52.182   2.2133   74.185   1.4953   72.212   1.5325 1.972343 2.141096 
1 1 1    8   24    5 o   53.846   1.2617   29.021   1.3585   28.172   1.9128   29.884   1.9297   53.052   1.8028   54.641   1.7658 -1.589573 2.523490 
1 1 1    8   24    6 o  150.835   1.0703  227.485   3.1991  226.311   4.2405  229.035   4.8738  150.391   1.4098  151.280   1.6109 -0.8882751 2.140675 
1 1 1    8   24    7 o   33.258   1.8730   11.101   1.2436   11.809   1.7522   10.384   1.7652   34.329   2.5521   32.187   2.7422 2.142536 3.746039 
1 1 1    8   24    8 o  109.688   0.9349  120.369   2.0508  122.467   2.9152  118.313   2.8855  110.635   1.3175  108.742   1.3268 1.893181 1.869800 
1 1 1    8   24    9 o  102.499   0.9274  105.118   1.9012  105.648   2.6911  104.589   2.6864  102.757   1.3094  102.241   1.3138 0.5162125 1.854892 
1 1 1    8   24   10 o   89.575   0.9624   80.357   1.7226   82.780   2.4107   77.828   2.4624   90.957   1.3252   88.192   1.3961 2.765114 1.924867 
1 1 1    8   24   11 o   61.920   1.1881   38.033   1.4458   36.619   1.8623   40.178   2.2936   60.489   1.5394   63.351   1.8102 -2.862099 2.376273 
1 1 1    8   24   12 o   30.200   1.8809   9.1484   1.1354   9.3641   1.5913   8.9248   1.6205   30.564   2.6032   29.836   2.7157 0.7287502 3.761841 
1 1 1    8   24   13 o  109.516   0.9907  120.277   2.1413  121.628   2.8179  118.430   3.2941  110.252   1.2779  108.780   1.5141 1.472404 1.981318 
1 1 1    8   24   14 o  113.883   0.8902  129.756   2.0274  131.300   2.8892  128.258   2.8457  114.551   1.2611  113.216   1.2568 1.334602 1.780385 
1 1 1    8   24   15 o   59.009   1.0445   34.851   1.2320   36.369   1.7524   33.366   1.7325   60.281   1.4535   57.737   1.5003 2.543774 2.088954 
1 1 1    8   24   16 o   98.012   0.8643   96.123   1.6941   96.263   2.4081   95.986   2.3837   98.083   1.2276   97.942   1.2169 0.1408539 1.728547 
1 1 1    8   24   17 o  143.911   0.9272  207.139   2.6677  211.320   3.8398  203.238   3.7090  145.313   1.3212  142.509   1.3013 2.804199 1.854451 
1 1 1    8   24   18 o   80.193   0.9207   64.215   1.4734   66.390   2.1713   62.359   2.0058   81.447   1.3330   78.939   1.2705 2.508591 1.841456 
1 1 1    8   24   19 o   32.078   1.8214   10.318   1.1653   9.3120   1.6251   11.384   1.6719   30.464   2.6672   33.691   2.4812 -3.226488 3.642872 
1 1 1    8   24   20 o   61.226   1.1711   37.404   1.4227   38.574   2.1658   36.516   1.8870   62.061   1.7449   60.392   1.5623 1.669060 2.342111 
1 1 1    8   24   21 o  130.656   1.0057  170.746   2.6189  172.647   3.8787  169.152   3.5504  131.318   1.4768  129.993   1.3656 1.324905 2.011435 
1 1 1    8   24   22 o  137.755   1.1006  189.906   3.0286  192.447   4.4047  187.627   4.1710  138.625   1.5887  136.886   1.5235 1.739014 2.201170 
1 1 1    8   24   23 o   65.368   1.0465   42.768   1.3679   43.808   1.9584   41.777   1.9114   66.143   1.4804   64.592   1.4796 1.551041 2.093017 
1 1 1    8   24   24 o   51.928   1.1915   26.993   1.2240   26.869   1.6145   27.160   1.8769   51.795   1.5585   52.061   1.8026 -0.2661972 2.382951 
1 1 1    8   24   25 o   75.980   0.9465   57.790   1.4381   57.252   2.0103   58.353   2.0581   75.619   1.3292   76.342   1.3479 -0.7221985 1.893088 
1 1 1    8   24   26 o   54.762   1.0854   30.127   1.1832   31.069   1.6127   29.029   1.7413   55.696   1.4478   53.827   1.6175 1.869610 2.170789 
1 1 1    8   24   27 o   42.827   1.1716   18.380   1.0030   19.215   1.4283   17.568   1.4087   43.788   1.6310   41.866   1.6823 1.921711 2.343122 
1 1 1    8   24   28 o   51.475   0.9706   26.552   0.9988   26.059   1.4271   27.026   1.3983   51.004   1.3990   51.946   1.3459 -0.9417915 1.941285 
1 1 1    8   24   29 o   47.503   0.9258   22.611   0.8789   23.673   1.2452   21.557   1.2406   48.616   1.2807   46.390   1.3372 2.226807 1.851536 
1 1 1    8   24   30 o   13.117   2.4415   1.7907   0.6734   2.4679   0.9565   1.1253   0.9481   15.341   3.2201   10.892   3.6709 4.449025 4.883069 
1 1 1    8   24   31 o   48.714   0.7952   23.740   0.7743   24.883   1.1139   22.672   1.0771   49.847   1.1173   47.581   1.1319 2.266380 1.590444 
1 1 1    8   24   32 o   36.490   0.9452   13.342   0.6897   13.193   0.9670   13.495   0.9841   36.284   1.3326   36.696   1.3408 -0.4124489 1.890403 
1 1 1    8   24   33 f   13.278   2.2661   1.8442   0.6052   2.4320   0.8769   1.3093   0.8364   15.250   2.9812   11.306   3.4136 3.944314 4.532147 
1 1 1    8   24   34 o   19.674   1.4794   3.9002   0.5816   3.7511   0.8280   4.0455   0.8171   19.299   2.1452   20.049   2.0378 -0.7498322 2.958816 
1 1 1    8   24   35 o   59.119   0.6532   34.982   0.7721   35.971   1.1066   34.044   1.0777   59.933   0.9232   58.306   0.9242 1.627281 1.306320 
1 1 1    8   24   36 o   18.822   1.3897   3.5593   0.5225   3.7794   0.7602   3.3622   0.7193   19.372   1.9621   18.271   1.9685 1.100807 2.779330 
1 1 1    8   24   37 o   31.316   0.8654   9.7965   0.5408   10.662   0.7941   9.0476   0.7386   32.601   1.2179   30.031   1.2297 2.570921 1.730724 
1 1 1    8   24   38 o   27.269   0.9106   7.4389   0.4953   7.8447   0.7338   7.0993   0.6713   27.947   1.3128   26.591   1.2623 1.356535 1.821242 
1 1 1    8   24   39 o   39.403   0.6467   15.534   0.5090   16.113   0.7438   15.024   0.6980   40.091   0.9276   38.716   0.9014 1.375248 1.293476 
1 1 1    8   24   40 o   36.167   0.6570   13.109   0.4750   13.309   0.6855   12.924   0.6588   36.431   0.9408   35.903   0.9175 0.5281296 1.314054 
1 1 1    8   24   41 o   54.759   0.5410   30.054   0.5918   30.120   0.8179   29.981   0.8574   54.825   0.7459   54.693   0.7839 0.1323471 1.082018 
1 1 1    8   24   42 o   24.169   0.7783   5.8726   0.3756   5.8937   0.5466   5.8536   0.5171   24.207   1.1290   24.131   1.0714 0.7554054E-01 1.556517 
1 1 1    8   24   43 o   44.269   0.5734   19.351   0.4785   20.596   0.8412   18.755   0.5819   45.282   0.9288   43.256   0.6726 2.025375 1.146787 
1 1 1    8   24   44 o   9.7188   1.6009   1.0220   0.3055   0.8870   0.4538   1.1339   0.4131   9.0952   2.4424   10.342   2.0701 -1.247288 3.201715 
1 1 1    8   24   45 o   13.912   1.0278   1.9436   0.2844   2.2284   0.4279   1.7183   0.3805   14.816   1.4442   13.007   1.4628 1.808366 2.055565 
1 1 1    8   24   46 o   16.161   1.1185   2.5272   0.3376   2.3018   0.4027   3.0602   0.6193   15.060   1.3369   17.263   1.7936 -2.203357 2.237013 
1 1 1    8   24   47 o   18.784   0.6661   3.5480   0.2495   3.6928   0.3698   3.4271   0.3380   19.130   0.9666   18.437   0.9167 0.6928368 1.332136 
1 1 1    8   24   48 o   22.186   0.5260   4.9647   0.2319   4.8597   0.3458   5.0505   0.3127   21.964   0.7873   22.408   0.6977 -0.4446411 1.051936 
1 1 1    8   24   49 o   6.0515   1.4354   0.3545   0.2053   0.4832   0.3150   0.2595   0.2707   6.7337   2.1076   5.3693   1.9492 1.364396 2.870804 
1 1 1    8   24   50 o   5.0277   1.2976   0.1785   0.1914  -0.0992   0.2893   0.3945   0.2552   3.9639   1.7731   6.0914   1.8950 -2.127490 2.595125 
1 1 1    8   24   51 f   9.7361   0.8958   0.9730   0.1727   1.0034   0.2652   0.9506   0.2275   9.8489   1.3462   9.6233   1.1823 0.2256613 1.791639 
1 1 1    8   24   52 o   5.7743   1.2616   0.3620   0.1605   0.3307   0.2421   0.3866   0.2143   5.6055   1.8551   5.9431   1.7105 -0.3376298 2.523293 
1 1 1    8   24   53 o   4.4649   1.1993   0.1542   0.1541   0.0408   0.2214   0.2605   0.2145   3.8918   1.6468   5.0381   1.7441 -1.146293 2.398696 
1 1 1    8   24   54 o   11.175   0.6171   1.2968   0.1361   1.1495   0.2017   1.4199   0.1844   10.557   0.9552   11.793   0.7817 -1.235425 1.234236 
1 1 1    8   24   55 o   4.1260   1.1118   0.1500   0.1274   0.1321   0.1838   0.1665   0.1767   4.0375   1.5758   4.2144   1.5687 -0.1768832 2.223523 
1 1 1    8   24   56 o   15.741   0.3787   2.5108   0.1191   2.4567   0.1643   2.5707   0.1730   15.566   0.5276   15.916   0.5435 -0.3505058 0.7574654 
1 1 1    8   24   57 o   9.1617   0.7783   0.9203   0.1382   0.7060   0.2016   1.1102   0.1898   8.0402   1.2536   10.283   0.9227 -2.243048 1.556544 
1 1 1    8   24   58 o   4.0409   1.1440   0.1346   0.1218   0.1770   0.2603   0.1228   0.1378   4.4593   1.8278   3.6224   1.3764 0.8368847 2.288080 
1 1 1    8   24   59 o   3.7150   0.9869   0.1366   0.1057   0.0276   0.1697   0.2057   0.1350   3.2315   1.4059   4.1985   1.3853 -0.9669936 1.973778 
1 1 1    8   24   60 f   6.6308   0.7421   0.5256   0.0788   0.4335   0.1566   0.5568   0.0911   5.9494   1.3471   7.3122   0.6231 -1.362866 1.484221 
1 1 1    8   24   61 o   2.8552   0.8871   0.0273   0.0936  -0.0742   0.1856   0.0619   0.1083   2.8390   1.3262   2.8714   1.1784 -0.3245950E-01 1.774116 
1 1 1    8   24   62 o   5.6620   1.0286   0.4192   0.1174   0.4427   0.1643   0.3947   0.1677   5.8693   1.4144   5.4547   1.4939 0.4146080 2.057277 
1 1 1    8   24   63 o   3.5444   0.8587   0.1492   0.0715   0.1189   0.1329   0.1614   0.0848   3.3915   1.3358   3.6973   1.0794 -0.3057911 1.717413 
1 1 1    8   24   64 o   2.5764   0.7686   0.0348   0.0664   0.0122   0.1122   0.0469   0.0824   2.5977   1.1366   2.5550   1.0349 0.4274678E-01 1.537170 
1 1 1    8   24   65 o   7.2893   0.3738   0.6396   0.0253   0.6540   0.0263   0.4512   0.0949   8.0738   0.1628   6.5047   0.7297 1.569118 0.7476549 
1 1 1    8   24   66 o   2.3006   0.7177  -0.0126   0.0664   0.0339   0.0929  -0.0613   0.0950   2.5534   1.0727   2.0477   0.9537 0.5056725 1.435376 
1 1 1    8   24   67 o   1.9305   0.6356  -0.0632   0.0602  -0.0982   0.0841  -0.0264   0.0862   1.7532   0.8402   2.1078   0.9541 -0.3546594 1.271285 
1 1 1    8   24   68 o   2.1523   0.6618   0.0019   0.0535   0.0162   0.0757  -0.0124   0.0757   2.2495   0.9577   2.0552   0.9134 0.1943557 1.323503 
1 1 1    8   24   69 o   1.9507   0.6110  -0.0196   0.0489   0.0195   0.0691  -0.0589   0.0693   2.1970   0.9241   1.7044   0.7995 0.4925634 1.221991 
1 1 1    8   25    0 o  136.827   0.9517  187.331   3.6824  187.331   3.6824  187.331   3.6824  136.827   1.3459  136.827   1.3459 0.000000 0.000000 
1 1 1    8   25    1 o   45.068   1.3675   20.349   1.2315   21.350   1.7429   19.350   1.7403   46.177   1.8872   43.958   1.9796 2.219337 2.734985 
1 1 1    8   25    2 o  200.673   1.3215  403.145   5.2740  403.742   7.8900  402.662   7.0909  200.795   1.9647  200.552   1.7678 0.2424316 2.642962 
1 1 1    8   25    3 o  158.044   1.0000  249.950   3.1607  251.128   4.4893  248.793   4.4509  158.413   1.4170  157.675   1.4114 0.7377319 1.999969 
1 1 1    8   25    4 o  151.287   0.9771  228.965   2.9559  232.811   4.2299  225.295   4.1322  152.528   1.3866  150.046   1.3770 2.481415 1.954166 
1 1 1    8   25    5 o  121.438   1.1546  147.743   2.8006  150.441   3.8846  144.823   4.0413  122.597   1.5843  120.279   1.6800 2.317780 2.309182 
1 1 1    8   25    6 o  122.108   0.9546  149.105   2.3187  148.242   3.1166  150.174   3.4701  121.717   1.2803  122.499   1.4164 -0.7821884 1.909228 
1 1 1    8   25    7 o   87.941   0.9274   77.388   1.6307   77.413   2.2808   77.362   2.3325   87.956   1.2966   87.926   1.3264 0.3044891E-01 1.854831 
1 1 1    8   25    8 o   37.528   1.4802   14.073   1.1083   12.762   1.5295   15.522   1.6082   35.691   2.1427   39.365   2.0427 -3.674110 2.960359 
1 1 1    8   25    9 o   27.035   1.9717   7.3308   1.0649   6.8745   1.4925   7.8041   1.5200   26.176   2.8509   27.893   2.7246 -1.717703 3.943457 
1 1 1    8   25   10 o   52.295   1.1334   27.305   1.1837   25.456   1.6303   29.368   1.7215   50.426   1.6165   54.163   1.5892 -3.737099 2.266864 
1 1 1    8   25   11 o  158.407   0.9781  251.119   3.0986  249.280   4.3598  252.996   4.4048  157.821   1.3812  158.993   1.3852 -1.171707 1.956188 
1 1 1    8   25   12 o  159.894   0.9999  255.873   3.1954  256.220   4.6036  255.551   4.4388  159.996   1.4387  159.792   1.3889 0.2040100 1.999721 
1 1 1    8   25   13 o  122.918   0.8815  151.163   2.1668  153.011   3.0962  149.389   3.0335  123.654   1.2519  122.183   1.2414 1.471329 1.763063 
1 1 1    8   25   14 o   39.525   1.3274   15.627   1.0483   14.718   1.4556   16.606   1.5111   38.332   1.8986   40.718   1.8556 -2.385601 2.654841 
1 1 1    8   25   15 o   47.267   1.1415   22.380   1.0783   23.439   1.5269   21.326   1.5230   48.384   1.5778   46.150   1.6501 2.234360 2.283037 
1 1 1    8   25   16 o  167.958   0.9871  282.363   3.3156  283.681   4.7168  281.076   4.6616  168.345   1.4009  167.571   1.3909 0.7737274 1.974162 
1 1 1    8   25   17 o  144.694   0.9114  209.534   2.6373  210.559   3.7613  208.543   3.6989  145.041   1.2966  144.347   1.2812 0.6945343 1.822864 
1 1 1    8   25   18 o   76.027   0.9093   57.892   1.3817   56.285   1.9707   59.445   1.9378   74.987   1.3140   77.066   1.2572 -2.079399 1.818568 
1 1 1    8   25   19 o   52.319   1.0634   27.434   1.1117   26.641   1.5914   28.190   1.5536   51.578   1.5427   53.061   1.4640 -1.482452 2.126810 
1 1 1    8   25   20 o  116.170   0.9252  134.644   2.1349  138.864   3.2335  131.383   2.8427  117.771   1.3728  114.567   1.2406 3.204094 1.850305 
1 1 1    8   25   21 o   34.377   1.4369   11.883   0.9824   11.499   1.4550   12.206   1.3318   33.859   2.1487   34.895   1.9083 -1.035828 2.873742 
1 1 1    8   25   22 o   77.943   0.8985   60.713   1.3983   62.554   2.0489   59.109   1.9132   79.045   1.2960   76.841   1.2449 2.203766 1.797071 
1 1 1    8   25   23 o   75.198   1.0231   56.766   1.5289   57.884   2.0612   55.399   2.2796   76.030   1.3555   74.366   1.5327 1.664093 2.046118 
1 1 1    8   25   24 o   68.990   1.1893   47.736   1.6386   48.368   2.2652   47.042   2.3731   69.474   1.6303   68.506   1.7320 0.9681244 2.378608 
1 1 1    8   25   25 o   49.608   1.2441   24.641   1.2330   23.115   1.7120   26.285   1.7773   48.013   1.7829   51.203   1.7355 -3.190094 2.488100 
1 1 1    8   25   26 o   32.119   1.4721   10.383   0.9429   11.200   1.3268   9.5489   1.3404   33.405   1.9859   30.834   2.1735 2.571283 2.944130 
1 1 1    8   25   27 o   90.915   0.7938   82.702   1.4408   81.811   1.9742   83.717   2.1074   90.395   1.0920   91.436   1.1524 -1.040596 1.587593 
1 1 1    8   25   28 o   83.704   0.7812   70.160   1.3077   71.543   1.8517   68.783   1.8469   84.528   1.0953   82.879   1.1142 1.648460 1.562442 
1 1 1    8   25   29 o   65.706   0.7883   43.241   1.0344   43.343   1.4254   43.127   1.5034   65.790   1.0833   65.621   1.1455 0.1695175 1.576600 
1 1 1    8   25   30 o   34.047   1.0915   11.538   0.7403   10.344   1.0003   12.985   1.1008   32.113   1.5575   35.982   1.5297 -3.868698 2.183034 
1 1 1    8   25   31 o   59.199   0.7563   35.066   0.8944   34.391   1.2313   35.819   1.3014   58.599   1.0507   59.799   1.0881 -1.200390 1.512586 
1 1 1    8   25   32 o   62.917   0.7147   39.629   0.8983   39.217   1.2388   40.085   1.3046   62.574   0.9898   63.260   1.0312 -0.6851234 1.429353 
1 1 1    8   25   33 o   43.342   0.7789   18.813   0.6747   19.111   0.9762   18.541   0.9335   43.669   1.1177   43.016   1.0851 0.6533661 1.557774 
1 1 1    8   25   34 o   23.041   1.1951   5.3398   0.5501   5.6606   0.7805   5.0232   0.7753   23.732   1.6444   22.350   1.7346 1.382303 2.390119 
1 1 1    8   25   35 f   52.907   0.6626   28.068   0.7002   27.525   1.0111   28.569   0.9705   52.411   0.9646   53.402   0.9087 -0.9906921 1.325220 
1 1 1    8   25   36 o   21.521   1.1649   4.6565   0.5010   4.8677   0.7252   4.4636   0.6929   21.987   1.6492   21.055   1.6455 0.9319420 2.329708 
1 1 1    8   25   37 f   7.2287   2.0538   0.2310   0.4634  -0.0124   0.6650   0.4608   0.6462   6.5952   2.8244   7.8622   2.9824 -1.267004 4.107526 
1 1 1    8   25   38 o   30.563   0.8833   9.4439   0.5209   9.1610   0.8511   9.6133   0.6587   30.174   1.4103   30.951   1.0641 -0.7767906 1.766692 
1 1 1    8   25   39 o   32.074   0.7124   10.333   0.4565   10.112   0.6568   10.540   0.6350   31.739   1.0346   32.409   0.9797 -0.6699409 1.424891 
1 1 1    8   25   40 o   18.930   1.0724   3.6264   0.4037   3.5551   0.6005   3.6853   0.5454   18.749   1.6013   19.112   1.4269 -0.3622780 2.144786 
1 1 1    8   25   41 o   33.065   0.6577   10.988   0.4346   10.705   0.6205   11.260   0.6090   32.644   0.9504   33.486   0.9094 -0.8419647 1.315378 
1 1 1    8   25   42 o   24.136   0.8131   5.9052   0.3773   5.7392   0.6219   6.0018   0.4746   23.839   1.3043   24.432   0.9712 -0.5926476 1.626186 
1 1 1    8   25   43 o   17.704   0.9027   3.1466   0.3171   3.3497   0.4851   2.9950   0.4191   18.190   1.3334   17.218   1.2171 0.9723644 1.805385 
1 1 1    8   25   44 o   7.7765   1.5546   0.5868   0.2810   1.0565   0.4128   0.1809   0.3837   9.9174   2.1420   5.6356   2.2535 4.281869 3.109113 
1 1 1    8   25   45 o   6.4660   1.7040   0.3423   0.3050   0.5027   0.3973   0.1119   0.4761   7.0747   2.3762   5.8572   2.4431 1.217523 3.408089 
1 1 1    8   25   46 o   10.311   1.2334   1.1003   0.2468   1.3250   0.3703   0.9207   0.3310   11.347   1.6318   9.2754   1.8500 2.071424 2.466844 
1 1 1    8   25   47 f   8.8575   1.3164   0.8448   0.2254   0.9038   0.3318   0.7942   0.3071   9.1460   1.8784   8.5690   1.8449 0.5770111 2.632849 
1 1 1    8   25   48 o   6.4524   1.3809   0.4370   0.2069   0.2160   0.3005   0.6361   0.2853   5.2733   2.0240   7.6316   1.8790 -2.358251 2.761770 
1 1 1    8   25   49 o   4.2216   1.2807  -0.0054   0.1962   0.0948   0.2837  -0.0974   0.2717   4.6183   1.9030   3.8249   1.7144 0.7934141 2.561319 
1 1 1    8   25   50 o   12.552   0.6915   1.5946   0.1729   1.7492   0.2583   1.4691   0.2328   13.097   0.9862   12.007   0.9695 1.090573 1.382944 
1 1 1    8   25   51 o   3.8858   1.1755   0.0180   0.1631  -0.0390   0.2435   0.0644   0.2197   3.7636   1.6599   4.0079   1.6649 -0.2442861 2.350940 
1 1 1    8   25   52 o   8.7570   0.8555   0.8122   0.1476   0.7000   0.2166   0.9096   0.2018   8.1449   1.3294   9.3690   1.0770 -1.224073 1.710903 
1 1 1    8   25   53 o   13.144   0.4972   1.7482   0.1303   1.9049   0.1938   1.6190   0.1760   13.676   0.7086   12.611   0.6977 1.064510 0.9944841 
1 1 1    8   25   54 o   3.2609   0.9915  -0.0503   0.1253   0.1275   0.1843  -0.2032   0.1709   3.9989   1.5737   2.5229   1.2064 1.476060 1.982905 
1 1 1    8   25   55 o   8.7572   0.6399   0.7983   0.1118   0.8260   0.1646   0.7745   0.1524   8.8897   0.9258   8.6247   0.8837 0.2649899 1.279848 
1 1 1    8   25   56 f   6.1242   0.9556   0.4184   0.1104   0.4751   0.1846   0.3868   0.1378   6.3763   1.4757   5.8721   1.2144 0.5041556 1.911176 
1 1 1    8   25   57 o   3.6358   1.0479   0.0924   0.1236   0.0041   0.1922   0.1546   0.1613   3.3380   1.4731   3.9336   1.4907 -0.5956013 2.095736 
1 1 1    8   25   58 o   5.2102   0.8935   0.3265   0.1050   0.1268   0.1527   0.5061   0.1448   3.6434   1.4327   6.7771   1.0682 -3.133645 1.787066 
1 1 1    8   25   59 o   7.2816   0.8160   0.6694   0.0905   0.5068   0.1870   0.7192   0.1035   6.2628   1.5083   8.3003   0.6234 -2.037470 1.632033 
1 1 1    8   25   60 o   6.3416   0.4901   0.4146   0.0610   0.3679   0.0778   0.4892   0.0984   5.9081   0.6586   6.7750   0.7261 -0.8669429 0.9802604 
1 1 1    8   25   61 o   5.4720   0.7223   0.3480   0.0673   0.3295   0.1310   0.3547   0.0784   5.1518   1.2762   5.7922   0.6767 -0.6404004 1.444513 
1 1 1    8   25   62 o   7.0763   0.5661   0.5790   0.0598   0.4757   0.1353   0.6040   0.0667   6.4702   1.0457   7.6823   0.4339 -1.212104 1.132141 
1 1 1    8   25   63 o   3.0649   0.8320   0.0864   0.0715   0.1336   0.1116   0.0535   0.0931   3.4336   1.2509   2.6962   1.0972 0.7373836 1.663942 
1 1 1    8   25   64 o   3.5562   0.6266   0.1446   0.0439   0.1496   0.0568   0.1372   0.0694   3.6637   0.7969   3.4487   0.9673 0.2150469 1.253234 
1 1 1    8   25   65 o   4.1325   0.7523   0.2014   0.0630   0.1690   0.0882   0.2354   0.0902   3.7719   1.1008   4.4930   1.0256 -0.7211051 1.504537 
1 1 1    8   25   66 o   1.9975   0.6520  -0.0495   0.0611  -0.0312   0.0869  -0.0674   0.0860   2.0914   0.9507   1.9037   0.8926 0.1877363 1.303991 
1 1 1    8   25   67 o   1.9906   0.6368  -0.0284   0.0547  -0.0088   0.0780  -0.0476   0.0768   2.1082   0.9332   1.8730   0.8665 0.2352107 1.273510 
1 1 1    8   25   68 o   2.7244   0.6473   0.0696   0.0467   0.1310   0.0660   0.0082   0.0660   3.3788   0.9419   2.0700   0.8883 1.308814 1.294679 
1 1 1    8   26    0 o   44.228   1.2626   19.671   1.5739   19.671   1.5739   19.671   1.5739   44.228   1.7856   44.228   1.7856 0.000000 0.000000 
1 1 1    8   26    1 o   57.988   1.1137   33.779   1.2843   32.428   1.8980   34.920   1.7444   56.910   1.6675   59.065   1.4766 -2.154594 2.227341 
1 1 1    8   26    2 o  122.255   0.9604  149.584   2.3483  148.504   3.3164  150.671   3.3257  121.812   1.3613  122.698   1.3552 -0.8862457 1.920886 
1 1 1    8   26    3 o  101.668   0.9052  103.225   1.8307  101.454   2.4544  105.445   2.7484  100.691   1.2188  102.645   1.3388 -1.953964 1.810455 
1 1 1    8   26    4 o   31.245   1.6692   9.7816   1.0422   9.6696   1.4401   9.9047   1.5101   31.058   2.3184   31.431   2.4022 -0.3724365 3.338466 
1 1 1    8   26    5 o   42.317   1.3448   17.860   1.1278   17.396   1.4890   18.486   1.7274   41.678   1.7863   42.956   2.0107 -1.277840 2.689569 
1 1 1    8   26    6 o   69.655   0.9417   48.587   1.3109   49.468   1.8293   47.657   1.8794   70.306   1.3010   69.005   1.3618 1.301422 1.883355 
1 1 1    8   26    7 o   17.182   2.8701   3.0889   0.9757   2.5240   1.3615   3.6855   1.3991   15.572   4.2529   18.792   3.8552 -3.220181 5.740209 
1 1 1    8   26    8 o   30.867   1.6158   9.5754   0.9950   10.103   1.3867   9.0156   1.4285   31.749   2.1838   29.985   2.3820 1.763475 3.231514 
1 1 1    8   26    9 o   68.960   0.9622   47.665   1.3223   48.449   1.8038   46.755   1.9442   69.577   1.2963   68.344   1.4223 1.233147 1.924417 
1 1 1    8   26   10 o   58.379   0.9908   34.117   1.1566   34.216   1.6212   34.014   1.6506   58.466   1.3864   58.292   1.4158 0.1734924 1.981586 
1 1 1    8   26   11 o   70.162   0.9002   49.249   1.2627   51.276   1.8037   47.301   1.7683   71.578   1.2599   68.746   1.2861 2.831802 1.800427 
1 1 1    8   26   12 o   53.642   1.0207   28.783   1.0945   27.626   1.5242   30.014   1.5726   52.530   1.4508   54.754   1.4360 -2.223946 2.041343 
1 1 1    8   26   13 o   78.194   1.0401   61.214   1.6264   59.853   2.2909   62.596   2.3093   77.317   1.4815   79.070   1.4603 -1.753349 2.080193 
1 1 1    8   26   14 o   65.525   0.9638   42.992   1.2621   42.725   1.8187   43.240   1.7529   65.327   1.3920   65.723   1.3335 -0.3957138 1.927667 
1 1 1    8   26   15 o   72.714   0.9820   52.700   1.4044   54.212   2.2097   51.675   1.8189   73.578   1.5016   71.850   1.2658 1.727943 1.963939 
1 1 1    8   26   16 o   81.322   0.8826   66.020   1.4323   68.722   2.1123   63.720   1.9487   82.856   1.2747   79.787   1.2212 3.068855 1.765247 
1 1 1    8   26   17 o   67.934   0.9161   46.250   1.2434   44.530   1.7757   47.904   1.7415   66.692   1.3313   69.177   1.2587 -2.485237 1.832143 
1 1 1    8   26   18 o  102.553   0.9515  104.696   1.9191  102.095   2.4825  108.560   3.0255  100.990   1.2291  104.116   1.4529 -3.126762 1.903074 
1 1 1    8   26   19 o   74.806   0.9643   56.110   1.4406   57.914   2.0053   54.185   2.0709   76.053   1.3184   73.558   1.4077 2.495857 1.928655 
1 1 1    8   26   20 o  134.957   0.9316  182.378   2.5145  182.592   3.5608  182.165   3.5513  135.036   1.3185  134.878   1.3165 0.1576996 1.863177 
1 1 1    8   26   21 o   59.078   0.9645   34.825   1.1370   36.845   1.6792   33.115   1.5450   60.652   1.3843   57.503   1.3434 3.149681 1.929001 
1 1 1    8   26   22 o   29.246   1.3451   8.5824   0.7858   8.0550   1.1052   9.1217   1.1176   28.334   1.9502   30.157   1.8530 -1.822664 2.690134 
1 1 1    8   26   23 o   38.419   1.1487   14.815   0.8815   14.314   1.2649   15.288   1.2292   37.784   1.6739   39.054   1.5737 -1.270657 2.297481 
1 1 1    8   26   24 o   68.726   0.7914   47.326   1.0833   47.660   1.4695   46.928   1.6032   68.997   1.0649   68.456   1.1709 0.5406189 1.582778 
1 1 1    8   26   25 o   30.164   1.2620   9.1336   0.7606   8.6479   1.0721   9.6259   1.0793   29.354   1.8262   30.975   1.7423 -1.620455 2.523991 
1 1 1    8   26   26 o   75.027   0.7376   56.333   1.1064   55.115   1.5431   57.622   1.5873   74.193   1.0399   75.861   1.0462 -1.667953 1.475109 
1 1 1    8   26   27 o   98.939   0.8004   98.044   1.5839   98.129   2.2403   97.959   2.2395   98.982   1.1316   98.897   1.1323 0.8587646E-01 1.600828 
1 1 1    8   26   28 o   30.244   1.3315   9.2100   0.8033   9.5231   1.1089   8.8643   1.1652   30.792   1.8005   29.696   1.9619 1.096313 2.662933 
1 1 1    8   26   29 o   36.991   1.1935   13.742   0.8829   14.013   1.2518   13.474   1.2455   37.355   1.6755   36.627   1.7002 0.7281532 2.387083 
1 1 1    8   26   30 o   11.979   2.7969   1.4108   0.7780   1.4753   1.1221   1.3512   1.0795   12.195   3.9935   11.763   3.9171 0.4311409 5.593881 
1 1 1    8   26   31 o   9.8170   2.5411   0.7986   0.6522   0.8847   0.9415   0.7191   0.9043   10.106   3.6385   9.5281   3.5481 0.5777063 5.082101 
1 1 1    8   26   32 o   38.159   0.9657   14.559   0.7354   15.428   1.0857   13.822   0.9995   39.206   1.3847   37.113   1.3466 2.092888 1.931489 
1 1 1    8   26   33 o   23.340   1.3129   5.4812   0.6120   5.0933   0.8485   5.9019   0.8836   22.478   1.8874   24.203   1.8255 -1.724840 2.625786 
1 1 1    8   26   34 o   29.399   1.0524   8.6636   0.6170   8.3351   0.8351   9.0585   0.9155   28.792   1.4502   30.007   1.5255 -1.214802 2.104821 
1 1 1    8   26   35 o   53.329   0.6953   28.510   0.7415   29.120   1.0593   27.924   1.0382   53.888   0.9829   52.770   0.9837 1.118500 1.390571 
1 1 1    8   26   36 o   30.151   0.8921   9.1383   0.5375   9.5848   0.7629   8.6981   0.7575   30.886   1.2350   29.417   1.2875 1.469343 1.784104 
1 1 1    8   26   37 o   42.339   0.6834   17.978   0.5785   18.573   0.8271   17.410   0.8094   43.025   0.9612   41.654   0.9716 1.370338 1.366724 
1 1 1    8   26   38 o   29.102   0.7899   8.5332   0.4564   8.3589   0.6840   8.6731   0.6128   28.823   1.1865   29.380   1.0429 -0.5572166 1.579707 
1 1 1    8   26   39 o   18.165   1.1035   3.3001   0.3985   3.8173   0.6007   2.8938   0.5324   19.422   1.5465   16.907   1.5746 2.515501 2.207017 
1 1 1    8   26   40 o   22.392   0.7973   5.0477   0.3569   5.1457   0.5124   4.9554   0.4975   22.602   1.1335   22.182   1.1215 0.4201851 1.594514 
1 1 1    8   26   41 o   37.620   0.5816   14.198   0.4338   14.364   0.6600   14.072   0.5756   37.803   0.8729   37.438   0.7687 0.3653107 1.163143 
1 1 1    8   26   42 o   7.3586   1.8291   0.4994   0.3335   0.6460   0.5053   0.3862   0.4440   7.9902   2.6800   6.7270   2.4899 1.263176 3.658125 
1 1 1    8   26   43 o   5.7399   1.6036   0.2080   0.2717   0.2430   0.3954   0.1768   0.3740   5.9226   2.3112   5.5571   2.2237 0.3654490 3.207261 
1 1 1    8   26   44 o   6.8956   1.6902   0.4683   0.2832   0.5071   0.3696   0.4132   0.4408   7.0144   2.2920   6.7767   2.4848 0.2377343 3.380442 
1 1 1    8   26   45 f   19.185   0.6908   3.6824   0.2632   3.3890   0.3477   4.0758   0.4026   18.306   0.9496   20.063   1.0035 -1.756327 1.381583 
1 1 1    8   26   46 o   6.2744   1.4700   0.3980   0.2152   0.4854   0.3207   0.3263   0.2904   6.7498   2.1293   5.7989   2.0272 0.9508886 2.939992 
1 1 1    8   26   47 o   6.6824   1.3387   0.4904   0.1975   0.2772   0.2929   0.6683   0.2675   5.5274   2.0254   7.8373   1.7510 -2.309904 2.677388 
1 1 1    8   26   48 o   7.7668   1.1841   0.6630   0.1823   0.4889   0.2665   0.8161   0.2498   6.6665   1.9038   8.8671   1.4087 -2.200589 2.368275 
1 1 1    8   26   49 o   3.2461   1.0620  -0.1770   0.1639  -0.1169   0.2374  -0.2318   0.2265   3.4606   1.5726   3.0316   1.4278 0.4290180 2.124068 
1 1 1    8   26   50 o   14.065   0.5426   2.0063   0.1518   2.0592   0.2283   1.9644   0.2032   14.220   0.8026   13.910   0.7305 0.3094234 1.085253 
1 1 1    8   26   51 o   13.788   0.5210   1.9370   0.1420   1.9272   0.2176   1.9443   0.1875   13.738   0.7918   13.837   0.6774 -0.9909439E-01 1.042028 
1 1 1    8   26   52 o   8.6473   0.7875   0.7837   0.1358   0.8038   0.2008   0.7668   0.1843   8.7357   1.1493   8.5590   1.0768 0.1766748 1.574960 
1 1 1    8   26   53 o   10.813   0.5688   1.1886   0.1220   1.3436   0.1878   1.0754   0.1605   11.407   0.8232   10.220   0.7852 1.187328 1.137581 
1 1 1    8   26   54 o   10.149   0.5740   1.0829   0.1146   0.9553   0.1713   1.1864   0.1542   9.5604   0.8958   10.738   0.7181 -1.177196 1.148053 
1 1 1    8   26   55 o   3.2383   0.9462   0.0427   0.1048  -0.0514   0.1545   0.1229   0.1426   2.8179   1.2763   3.6587   1.3972 -0.8408647 1.892413 
1 1 1    8   26   56 o   3.1673   0.9196   0.0631   0.0937   0.0386   0.1372   0.0846   0.1284   3.0590   1.2955   3.2755   1.3057 -0.2165349 1.839296 
1 1 1    8   26   57 o   2.6087   0.8124  -0.0069   0.0837  -0.0474   0.1232   0.0278   0.1141   2.4626   1.1227   2.7548   1.1745 -0.2921779 1.624763 
1 1 1    8   26   58 o   6.5252   0.5987   0.4623   0.0754   0.4639   0.1233   0.4613   0.0953   6.4639   0.9541   6.5865   0.7234 -0.1226082 1.197362 
1 1 1    8   26   59 o   2.0756   0.6959  -0.1024   0.0783  -0.1456   0.1143  -0.0642   0.1074   1.9704   0.9524   2.1807   1.0149 -0.2103345 1.391857 
1 1 1    8   26   60 o   3.1443   0.8600   0.0802   0.0739   0.1654   0.1300   0.0395   0.0898   3.7234   1.3507   2.5653   1.0648 1.158034 1.719976 
1 1 1    8   26   61 o   4.7763   0.5629   0.2484   0.0522   0.2440   0.0697   0.2539   0.0789   4.7838   0.7286   4.7688   0.8583 0.1501560E-01 1.125875 
1 1 1    8   26   62 o   3.3355   0.7210   0.1311   0.0584   0.1869   0.0750   0.0454   0.0931   4.0338   0.9456   2.6371   1.0888 1.396699 1.442098 
1 1 1    8   26   63 o   2.6336   0.7418   0.0566   0.0578   0.0318   0.0991   0.0694   0.0712   2.5950   1.0999   2.6721   0.9955 -0.7712173E-01 1.483564 
1 1 1    8   26   64 o   2.3735   0.7311   0.0076   0.0651   0.0042   0.0915   0.0110   0.0926   2.3471   1.0267   2.3998   1.0412 -0.5272698E-01 1.462254 
1 1 1    8   26   65 o   2.3705   0.7102   0.0194   0.0588  -0.0034   0.0814   0.0442   0.0849   2.1851   0.9620   2.5558   1.0450 -0.3707237 1.420440 
1 1 1    8   26   66 o   2.5338   0.6998   0.0528   0.0518   0.0356   0.0730   0.0703   0.0735   2.3723   0.9692   2.6952   1.0098 -0.3229191 1.399629 
1 1 1    8   26   67 o   2.3003   0.6600   0.0328   0.0479   0.0145   0.0683   0.0506   0.0673   2.1477   0.9119   2.4529   0.9545 -0.3051479 1.320084 
1 1 1    8   27    0 o   17.324   3.4902   3.6614   1.4803   3.6614   1.4803   3.6614   1.4803   17.324   4.9359   17.324   4.9359 0.000000 0.000000 
1 1 1    8   27    1 o  133.237   0.9309  177.662   2.4722  178.051   3.6521  177.333   3.3588  133.366   1.3692  133.107   1.2617 0.2586060 1.861855 
1 1 1    8   27    2 o   19.880   2.4390   4.0433   0.9487   4.1588   1.3300   3.9236   1.3538   20.332   3.2707   19.428   3.6190 0.9038849 4.877928 
1 1 1    8   27    3 o   73.502   0.8859   54.082   1.3019   54.443   1.8216   53.704   1.8613   73.754   1.2349   73.250   1.2705 0.5042877 1.771818 
1 1 1    8   27    4 o   61.940   1.1157   38.727   1.3676   40.995   1.8400   35.929   2.0441   63.989   1.4377   59.891   1.7065 4.097927 2.231441 
1 1 1    8   27    5 f   44.560   1.1961   19.889   1.0655   19.894   1.4841   19.884   1.5307   44.568   1.6650   44.553   1.7178 0.1437378E-01 2.392284 
1 1 1    8   27    6 o   72.556   0.9009   52.693   1.3074   53.218   1.8523   52.173   1.8455   72.916   1.2702   72.196   1.2781 0.7196884 1.801898 
1 1 1    8   27    7 o   72.563   0.8987   52.709   1.3041   53.401   1.8417   52.014   1.8469   73.041   1.2607   72.085   1.2810 0.9557877 1.797337 
1 1 1    8   27    8 o   76.456   0.8707   58.506   1.3311   58.313   1.8651   58.706   1.9004   76.328   1.2218   76.584   1.2407 -0.2558289 1.741312 
1 1 1    8   27    9 o   41.064   1.3336   16.960   1.0911   17.869   1.5065   15.958   1.5823   42.230   1.7837   39.899   1.9829 2.330837 2.667111 
1 1 1    8   27   10 o  151.821   1.0929  230.898   3.3096  230.085   4.8567  231.604   4.5222  151.562   1.6022  152.079   1.4868 -0.5166321 2.185792 
1 1 1    8   27   11 o   44.324   1.3006   19.603   1.1498   20.828   1.7060   18.583   1.5564   45.586   1.8711   43.062   1.8071 2.524483 2.601296 
1 1 1    8   27   12 o   41.136   1.3258   16.984   1.0889   16.505   1.5735   17.424   1.5083   40.575   1.9390   41.697   1.8087 -1.122032 2.651615 
1 1 1    8   27   13 o   39.160   1.3980   15.392   1.0922   15.139   1.5938   15.617   1.4998   38.852   2.0511   39.469   1.9000 -0.6168594 2.795929 
1 1 1    8   27   14 o   26.331   1.9518   6.9642   1.0272   7.3190   1.4776   6.6323   1.4289   26.981   2.7383   25.682   2.7819 1.299103 3.903524 
1 1 1    8   27   15 o   58.845   1.0729   34.595   1.2605   31.934   1.7371   37.555   1.8320   56.460   1.5383   61.230   1.4960 -4.770634 2.145783 
1 1 1    8   27   16 o   34.717   1.4988   12.089   1.0403   12.516   1.4896   11.683   1.4536   35.316   2.1089   34.119   2.1301 1.196594 2.997510 
1 1 1    8   27   17 o   40.460   1.2266   16.408   0.9925   16.154   1.3933   16.670   1.4142   40.142   1.7355   40.778   1.7340 -0.6360359 2.453276 
1 1 1    8   27   18 o   67.170   0.8568   45.171   1.1509   44.607   1.6188   45.748   1.6367   66.745   1.2127   67.594   1.2107 -0.8486176 1.713562 
1 1 1    8   27   19 o   95.124   0.8417   90.603   1.5986   90.643   2.3290   90.568   2.1982   95.140   1.2240   95.108   1.1556 0.3222656E-01 1.683309 
1 1 1    8   27   20 o   39.500   1.1052   15.640   0.8731   15.638   1.2345   15.642   1.2351   39.497   1.5627   39.502   1.5633 -0.4833221E-02 2.210446 
1 1 1    8   27   21 o   83.803   0.7969   70.307   1.3355   68.810   1.8735   71.852   1.9042   82.896   1.1300   84.710   1.1240 -1.813133 1.593814 
1 1 1    8   27   22 o   95.215   0.7946   90.837   1.5106   91.702   2.0814   89.875   2.1958   95.698   1.0875   94.732   1.1590 0.9663620 1.589271 
1 1 1    8   27   23 o   53.638   0.8597   28.736   0.9209   27.205   1.2618   30.481   1.3470   52.114   1.2106   55.162   1.2210 -3.048088 1.719371 
1 1 1    8   27   24 o   22.751   1.5909   5.2055   0.7234   5.1316   1.0034   5.2856   1.0440   22.584   2.2214   22.917   2.2779 -0.3327923 3.181715 
1 1 1    8   27   25 o   53.798   0.8162   28.996   0.8781   29.648   1.2436   28.347   1.2400   54.402   1.1430   53.193   1.1655 1.208874 1.632466 
1 1 1    8   27   26 o   14.586   2.2962   2.2442   0.6535   2.1343   0.9193   2.3565   0.9291   14.217   3.2947   14.955   3.1992 -0.7375355 4.592387 
1 1 1    8   27   27 o   26.218   1.2588   6.9153   0.6595   7.1877   0.9274   6.6365   0.9381   26.745   1.7337   25.692   1.8256 1.052710 2.517693 
1 1 1    8   27   28 o   61.435   0.7317   37.844   0.8980   38.579   1.2478   37.054   1.2934   62.058   1.0054   60.812   1.0634 1.245258 1.463435 
1 1 1    8   27   29 o   13.189   2.2788   1.8496   0.6032   2.2809   0.8492   1.4104   0.8568   14.724   2.9877   11.654   3.4417 3.070834 4.557619 
1 1 1    8   27   30 o   23.681   1.2454   5.6420   0.5893   5.3148   0.8244   5.9838   0.8426   22.976   1.7941   24.385   1.7277 -1.409060 2.490756 
1 1 1    8   27   31 o   38.038   0.9478   14.524   0.7184   14.445   0.9742   14.619   1.0638   37.931   1.2842   38.145   1.3944 -0.2143135 1.895610 
1 1 1    8   27   32 o   87.854   0.7211   77.379   1.2661   76.825   1.7544   77.981   1.8292   87.530   1.0021   88.178   1.0372 -0.6473999 1.442265 
1 1 1    8   27   33 o   19.740   1.4678   3.9479   0.5785   3.9759   0.7977   3.9168   0.8403   19.821   2.0124   19.658   2.1372 0.1628227 2.935526 
1 1 1    8   27   34 o   25.530   1.1806   6.5792   0.6021   6.9575   0.8538   6.2049   0.8493   26.266   1.6254   24.794   1.7128 1.472631 2.361214 
1 1 1    8   27   35 o   20.021   1.2019   4.0763   0.4781   3.6249   0.6864   4.5017   0.6664   18.923   1.8137   21.119   1.5777 -2.195997 2.403871 
1 1 1    8   27   36 o   13.328   1.6989   1.8515   0.4422   1.8369   0.6487   1.8641   0.6043   13.155   2.5569   13.502   2.2377 -0.3478279 3.397753 
1 1 1    8   27   37 o   25.170   0.8899   6.4202   0.4454   5.9445   0.6493   6.8430   0.6122   24.272   1.3376   26.069   1.1741 -1.796541 1.779817 
1 1 1    8   27   38 o   10.249   1.8424   1.1336   0.3790   1.1859   0.5281   1.0780   0.5443   10.495   2.5398   10.003   2.6697 0.4916029 3.684832 
1 1 1    8   27   39 o   40.905   0.6056   16.674   0.4853   17.499   0.7763   16.144   0.6218   41.711   0.9305   40.098   0.7754 1.612453 1.211248 
1 1 1    8   27   40 o   25.458   0.6986   6.5331   0.3555   6.4070   0.5085   6.6536   0.4972   25.213   1.0084   25.702   0.9672 -0.4886532 1.397282 
1 1 1    8   27   41 o   20.893   0.7888   4.4069   0.3276   4.4614   0.4927   4.3637   0.4385   20.997   1.1733   20.789   1.0546 0.2076263 1.577635 
1 1 1    8   27   42 o   30.871   0.5159   9.5751   0.3184   9.7964   0.4576   9.3674   0.4433   31.215   0.7329   30.526   0.7261 0.6896992 1.031747 
1 1 1    8   27   43 o   18.552   0.7507   3.4654   0.2748   3.3524   0.3577   3.6280   0.4292   18.204   0.9824   18.901   1.1354 -0.6969376 1.501438 
1 1 1    8   27   44 o   13.628   0.8914   1.9199   0.2400   2.1709   0.3312   1.6428   0.3481   14.604   1.1341   12.652   1.3755 1.951989 1.782730 
1 1 1    8   27   45 o   21.232   0.5110   4.5548   0.2165   4.2828   0.3098   4.8147   0.3028   20.604   0.7517   21.860   0.6925 -1.256681 1.022045 
1 1 1    8   27   46 o   4.4289   1.2943   0.0818   0.1864   0.0759   0.2679   0.0873   0.2595   4.4320   1.8396   4.4258   1.8212 0.6218910E-02 2.588636 
1 1 1    8   27   47 o   20.063   0.4558   4.0759   0.1820   3.8710   0.2668   4.2541   0.2488   19.580   0.6814   20.547   0.6055 -0.9670334 0.9115856 
1 1 1    8   27   48 o   17.441   0.4991   3.0750   0.1728   3.1339   0.2615   3.0292   0.2303   17.576   0.7439   17.305   0.6655 0.2714176 0.9981803 
1 1 1    8   27   49 o   18.294   0.4564   3.4119   0.1659   3.0819   0.2400   3.7140   0.2296   17.425   0.6887   19.163   0.5991 -1.738039 0.9128067 
1 1 1    8   27   50 o   4.8656   1.2344   0.2413   0.1542   0.1904   0.2303   0.2827   0.2077   4.6242   1.7727   5.1070   1.7181 -0.4828334 2.468714 
1 1 1    8   27   51 o   8.6180   0.8558   0.8233   0.1382   0.6345   0.2057   0.9786   0.1865   7.5412   1.4157   9.6948   0.9620 -2.153600 1.711613 
1 1 1    8   27   52 o   7.7189   0.8456   0.6512   0.1264   0.5957   0.1852   0.6997   0.1730   7.3096   1.3145   8.1283   1.0641 -0.8186936 1.691284 
1 1 1    8   27   53 o   8.9454   0.5891   0.8348   0.1052   0.7918   0.1501   0.8764   0.1476   8.7059   0.8620   9.1849   0.8033 -0.4790983 1.178293 
1 1 1    8   27   54 o   10.644   0.4407   1.1662   0.0934   1.0457   0.1322   1.2864   0.1320   10.078   0.6557   11.209   0.5889 -1.131077 0.8813385 
1 1 1    8   27   55 o   4.5350   0.9170   0.2423   0.0873   0.2563   0.1254   0.2291   0.1217   4.6567   1.2982   4.4134   1.2954 0.2432904 1.833917 
1 1 1    8   27   56 o   3.2076   0.8711   0.0993   0.0787   0.1173   0.1120   0.0817   0.1106   3.3487   1.2483   3.0665   1.2152 0.2821372 1.742115 
1 1 1    8   27   57 o   2.9750   0.8388   0.0557   0.0779   0.1484   0.1209  -0.0100   0.1018   3.5750   1.3024   2.3750   1.0573 1.200011 1.677532 
1 1 1    8   27   58 o   2.4878   0.7719   0.0060   0.0737  -0.0295   0.1174   0.0292   0.0948   2.4371   1.1070   2.5386   1.0760 -0.1015463 1.543729 
1 1 1    8   27   59 o   7.9693   0.3726   0.6669   0.0578   0.6070   0.0903   0.7086   0.0753   7.6265   0.5918   8.3121   0.4530 -0.6856060 0.7452508 
1 1 1    8   27   60 o   2.8837   0.7856   0.0791   0.0642   0.0801   0.0902   0.0781   0.0913   2.8884   1.1087   2.8791   1.1133 0.9297132E-02 1.571250 
1 1 1    8   27   61 o   6.3433   0.2975   0.3922   0.0369   0.3145   0.0467   0.5209   0.0601   5.5473   0.4207   7.1393   0.4207 -1.591990 0.5949711 
1 1 1    8   27   62 o   2.7428   0.6718   0.0772   0.0476   0.1130   0.0642   0.0334   0.0711   3.1512   0.9444   2.3345   0.9556 0.8166890 1.343571 
1 1 1    8   27   63 o   6.8863   0.2429   0.5181   0.0297   0.5771   0.0361   0.3933   0.0525   7.5700   0.2385   6.2027   0.4232 1.367273 0.4857828 
1 1 1    8   27   64 f   3.2130   0.7492   0.1174   0.0559   0.1060   0.0786   0.1291   0.0797   3.0866   1.0566   3.3395   1.0623 -0.2529063 1.498307 
1 1 1    8   27   65 o   1.9015   0.6140  -0.0373   0.0527  -0.0610   0.0745  -0.0137   0.0744   1.7732   0.8313   2.0298   0.9038 -0.2566369 1.227957 
1 1 1    8   28    0 o   34.297   1.5306   11.922   1.4726   11.922   1.4726   11.922   1.4726   34.297   2.1646   34.297   2.1646 0.000000 0.000000 
1 1 1    8   28    1 o   24.693   1.9884   6.1734   0.9682   6.4158   1.2818   5.8513   1.4773   25.274   2.5359   24.112   3.0634 1.161854 3.976830 
1 1 1    8   28    2 o   88.895   0.8712   79.097   1.5487   78.669   2.1670   79.544   2.2142   88.650   1.2222   89.140   1.2420 -0.4898376 1.742492 
1 1 1    8   28    3 f   28.348   1.8228   7.7889   1.0090   6.8440   1.2703   9.4044   1.6610   26.107   2.4329   30.588   2.7151 -4.480875 3.645620 
1 1 1    8   28    4 o   84.196   0.9179   71.006   1.5355   71.264   2.0585   70.683   2.3053   84.374   1.2199   84.018   1.3719 0.3558197 1.835847 
1 1 1    8   28    5 o   56.417   1.0270   31.870   1.1586   32.207   1.6571   31.548   1.6204   56.708   1.4611   56.126   1.4435 0.5822983 2.053926 
1 1 1    8   28    6 o   12.966   2.9395   1.4492   0.9524   2.6912   1.3646   0.2697   1.3298   16.012   4.2065   9.9210   4.1070 6.090592 5.878974 
1 1 1    8   28    7 o   18.775   2.6297   3.6568   0.9666   2.9506   1.3664   4.3641   1.3674   16.742   4.1065   20.808   3.2859 -4.065414 5.259306 
1 1 1    8   28    8 o   86.717   0.9247   75.309   1.6034   74.148   2.2759   76.453   2.2593   86.052   1.3224   87.383   1.2928 -1.330383 1.849310 
1 1 1    8   28    9 o   32.539   1.5718   10.631   1.0223   11.062   1.4482   10.203   1.4434   33.199   2.1810   31.879   2.2638 1.319660 3.143527 
1 1 1    8   28   10 o   41.350   1.3166   17.148   1.0884   17.044   1.5565   17.246   1.5226   41.226   1.8877   41.473   1.8357 -0.2468300 2.633103 
1 1 1    8   28   11 o   50.502   1.1872   25.443   1.1922   26.635   1.8012   24.514   1.5903   51.545   1.7473   49.459   1.6077 2.085545 2.374380 
1 1 1    8   28   12 o   24.402   2.0137   6.0018   0.9806   6.4972   1.3926   5.5145   1.3810   25.408   2.7403   23.396   2.9513 2.012270 4.027350 
1 1 1    8   28   13 o   62.053   0.8948   38.549   1.1103   37.844   1.5538   39.285   1.5873   61.474   1.2638   62.633   1.2671 -1.159203 1.789626 
1 1 1    8   28   14 o   40.228   1.1162   16.230   0.8969   17.276   1.2727   15.197   1.2640   41.520   1.5327   38.936   1.6232 2.583488 2.232434 
1 1 1    8   28   15 o   8.9639   2.6042   0.1156   0.7834  -0.5192   1.1105   0.7444   1.1052   7.7029   3.4589   10.225   3.8940 -2.522062 5.208375 
1 1 1    8   28   16 o   29.648   1.3821   8.8210   0.8193   8.5591   1.1471   9.0938   1.1707   29.199   1.9643   30.098   1.9448 -0.8994598 2.764225 
1 1 1    8   28   17 o   18.946   2.0065   3.6303   0.7574   3.9816   1.0687   3.2758   1.0735   19.877   2.6881   18.014   2.9797 1.863474 4.013047 
1 1 1    8   28   18 o   20.291   1.8503   4.1467   0.7492   3.7801   1.0452   4.5342   1.0745   19.364   2.6989   21.218   2.5320 -1.854099 3.700664 
1 1 1    8   28   19 o   87.336   0.7909   76.289   1.3791   77.942   2.0197   74.846   1.8876   88.218   1.1447   86.454   1.0917 1.763947 1.581819 
1 1 1    8   28   20 o   47.358   0.8848   22.469   0.8375   22.516   1.2057   22.424   1.1643   47.405   1.2717   47.311   1.2304 0.9371185E-01 1.769524 
1 1 1    8   28   21 o   51.803   0.8511   26.888   0.8796   26.858   1.2898   26.914   1.2027   51.773   1.2456   51.833   1.1601 -0.6032181E-01 1.702165 
1 1 1    8   28   22 o   69.584   0.7882   48.444   1.0889   48.017   1.4515   48.993   1.6469   69.240   1.0481   69.927   1.1776 -0.6866531 1.576474 
1 1 1    8   28   23 o   59.977   0.7370   36.020   0.8838   36.548   1.2689   35.522   1.2316   60.403   1.0504   59.551   1.0341 0.8519020 1.473998 
1 1 1    8   28   24 o   10.545   2.5259   1.0531   0.6352   0.9412   0.8753   1.1776   0.9231   10.121   3.5215   10.969   3.6221 -0.8480225 5.051809 
1 1 1    8   28   25 o   52.169   0.7492   27.214   0.7809   28.802   1.1332   25.777   1.0777   53.615   1.0568   50.722   1.0624 2.893562 1.498459 
1 1 1    8   28   26 o   56.768   0.7530   32.304   0.8528   32.159   1.2498   32.430   1.1667   56.645   1.1032   56.892   1.0254 -0.2472420 1.506097 
1 1 1    8   28   27 o   37.267   0.8733   13.927   0.6508   14.252   0.9303   13.616   0.9106   37.692   1.2341   36.842   1.2359 0.8498650 1.746561 
1 1 1    8   28   28 o   32.333   0.9072   10.494   0.5866   10.657   0.8323   10.334   0.8269   32.583   1.2772   32.084   1.2887 0.4990501 1.814437 
1 1 1    8   28   29 o   37.517   0.7904   14.121   0.5930   14.431   0.8412   13.815   0.8360   37.927   1.1089   37.107   1.1265 0.8202438 1.580706 
1 1 1    8   28   30 o   29.177   0.8900   8.5487   0.5193   8.7273   0.7424   8.3777   0.7265   29.475   1.2594   28.878   1.2579 0.5962543 1.780035 
1 1 1    8   28   31 o   33.883   0.7642   11.519   0.5177   11.166   0.7271   11.883   0.7374   33.354   1.0899   34.411   1.0715 -1.057251 1.528423 
1 1 1    8   28   32 f   50.155   0.6222   25.251   0.6227   24.749   0.9071   25.699   0.8564   49.678   0.9130   50.633   0.8457 -0.9553108 1.244438 
1 1 1    8   28   33 o   31.691   0.7398   10.087   0.4688   10.291   0.6660   9.8858   0.6601   32.010   1.0403   31.372   1.0520 0.6382771 1.479563 
1 1 1    8   28   34 o   35.904   0.6451   12.934   0.4630   13.202   0.6654   12.683   0.6448   36.263   0.9175   35.545   0.9070 0.7179260 1.290126 
1 1 1    8   28   35 o   19.396   1.1205   3.8389   0.4314   4.1609   0.5927   3.4762   0.6290   20.286   1.4609   18.506   1.6994 1.779829 2.240977 
1 1 1    8   28   36 o   7.7249   1.9826   0.5308   0.3957   0.5293   0.5474   0.5325   0.5727   7.6805   2.7736   7.7693   2.8336 -0.8874512E-01 3.965125 
1 1 1    8   28   37 o   33.214   0.6505   11.087   0.4313   10.939   0.5912   11.255   0.6308   32.983   0.8962   33.446   0.9430 -0.4632912 1.300924 
1 1 1    8   28   38 o   17.058   1.1199   3.0054   0.3768   3.3526   0.5142   2.6028   0.5537   18.168   1.4151   15.947   1.7362 2.221862 2.239847 
1 1 1    8   28   39 o   15.181   1.1258   2.4371   0.3295   1.8557   0.4917   2.9107   0.4438   13.427   1.8311   16.934   1.3104 -3.506968 2.251692 
1 1 1    8   28   40 o   10.235   1.4904   1.2135   0.2995   0.6102   0.4547   1.6760   0.3982   7.6784   2.5422   12.792   1.5563 -5.113311 2.980740 
1 1 1    8   28   41 o   20.616   0.6879   4.3035   0.2821   4.2466   0.4201   4.3502   0.3806   20.478   1.0257   20.753   0.9171 -0.2744293 1.375875 
1 1 1    8   28   42 o   14.487   0.8713   2.1556   0.2504   2.2779   0.3401   2.0105   0.3702   14.961   1.1365   14.013   1.3209 0.9482574 1.742544 
1 1 1    8   28   43 o   7.7083   1.4437   0.6698   0.2371   0.8904   0.3196   0.3996   0.3537   9.0635   1.8270   6.3531   2.2359 2.710405 2.887384 
1 1 1    8   28   44 o   9.4621   1.1368   0.9487   0.2109   0.9274   0.2972   0.9702   0.2994   9.2799   1.6611   9.6442   1.5523 -0.3642883 2.273524 
1 1 1    8   28   45 o   8.3703   1.2465   0.7717   0.2022   0.6843   0.2885   0.8563   0.2836   7.8546   1.8621   8.8859   1.6575 -1.031237 2.492986 
1 1 1    8   28   46 f   5.9244   1.3441   0.3771   0.1787   0.4195   0.2739   0.3457   0.2357   6.1790   1.9698   5.6698   1.8294 0.5092278 2.688300 
1 1 1    8   28   47 o   5.9226   1.3209   0.3788   0.1741   0.4827   0.2697   0.3045   0.2280   6.5028   1.9333   5.3425   1.8003 1.160354 2.641707 
1 1 1    8   28   48 o   9.6400   0.8261   0.9664   0.1576   1.0241   0.2437   0.9249   0.2066   9.8590   1.2361   9.4210   1.0962 0.4379692 1.652184 
1 1 1    8   28   49 o   11.572   0.6244   1.3864   0.1435   1.3506   0.2145   1.4154   0.1929   11.412   0.9400   11.732   0.8222 -0.3200579 1.248859 
1 1 1    8   28   50 f   3.8717   1.0864   0.1087   0.1267   0.1671   0.1845   0.0565   0.1743   4.2149   1.5951   3.5284   1.4753 0.6865070 2.172716 
1 1 1    8   28   51 o   6.8992   0.8587   0.5264   0.1124   0.7443   0.1646   0.3357   0.1539   8.4014   0.9797   5.3970   1.4106 3.004419 1.717412 
1 1 1    8   28   52 o   4.7850   0.9897   0.2663   0.1046   0.1812   0.1517   0.3434   0.1445   4.1134   1.4627   5.4566   1.3335 -1.343221 1.979359 
1 1 1    8   28   53 o   5.9167   0.8212   0.3970   0.0946   0.3088   0.1352   0.4818   0.1325   5.1368   1.3111   6.6965   0.9891 -1.559650 1.642333 
1 1 1    8   28   54 o   5.9421   0.7378   0.3943   0.0857   0.3756   0.1224   0.4122   0.1200   5.7351   1.1070   6.1492   0.9756 -0.4141121 1.475516 
1 1 1    8   28   55 o   6.8204   0.5632   0.5013   0.0765   0.4567   0.1091   0.5446   0.1073   6.4943   0.8397   7.1466   0.7509 -0.6523380 1.126480 
1 1 1    8   28   56 o   2.2844   0.7403  -0.0447   0.0772  -0.0802   0.1160  -0.0164   0.1035   2.2102   1.0363   2.3585   1.0575 -0.1482787 1.480613 
1 1 1    8   28   57 o   4.1752   0.7775   0.2072   0.0658   0.2217   0.0953   0.1940   0.0910   4.3146   1.1007   4.0359   1.0983 0.2787466 1.554955 
1 1 1    8   28   58 o   2.6571   0.7633   0.0424   0.0638   0.0916   0.0994   0.0079   0.0831   3.0368   1.1645   2.2773   0.9873 0.7595751 1.526674 
1 1 1    8   28   59 o   2.8032   0.7169   0.0781   0.0527   0.0492   0.0734   0.1089   0.0757   2.4951   0.9897   3.1113   1.0376 -0.6161442 1.433888 
1 1 1    8   28   60 o   1.8210   0.6031  -0.0617   0.0552  -0.0662   0.0783  -0.0573   0.0778   1.8035   0.8467   1.8385   0.8589 -0.3502965E-01 1.206101 
1 1 1    8   28   61 o   3.5536   0.6631   0.1448   0.0477   0.1497   0.0700   0.1406   0.0652   3.6031   0.9559   3.5040   0.9194 0.9912872E-01 1.326296 
1 1 1    8   28   62 o   5.1410   0.5309   0.3053   0.0467   0.3367   0.0565   0.2377   0.0829   5.7164   0.4940   4.5655   0.9398 1.150876 1.061747 
1 1 1    8   28   63 o   1.9102   0.6277  -0.0566   0.0584  -0.0426   0.0822  -0.0710   0.0831   1.9715   0.9058   1.8490   0.8691 0.1224926 1.255315 
1 1 1    8   28   64 o   2.4784   0.6879   0.0502   0.0499   0.0562   0.0695   0.0439   0.0717   2.5250   0.9722   2.4318   0.9734 0.9322977E-01 1.375737 
1 1 1    8   29    0 o   62.532   0.9361   39.185   1.6539   39.185   1.6539   39.185   1.6539   62.532   1.3238   62.532   1.3238 0.000000 0.000000 
1 1 1    8   29    1 o   71.028   0.8661   50.526   1.2298   50.192   1.7606   50.843   1.7187   70.798   1.2434   71.259   1.2059 -0.4609528 1.732162 
1 1 1    8   29    2 o  147.365   1.0430  217.357   3.0488  215.823   4.0536  219.354   4.6262  146.784   1.3808  147.945   1.5635 -1.160538 2.085923 
1 1 1    8   29    3 o   19.187   2.3311   3.7768   0.8747   3.8530   1.2179   3.6956   1.2571   19.544   3.1158   18.830   3.4681 0.7136421 4.662188 
1 1 1    8   29    4 o   93.057   0.8613   86.724   1.6017   86.414   2.3098   87.011   2.2229   92.894   1.2433   93.219   1.1923 -0.3257523 1.722581 
1 1 1    8   29    5 o   58.063   0.9600   33.764   1.1145   34.989   1.5878   32.575   1.5646   59.102   1.3432   57.025   1.3719 2.077465 1.919999 
1 1 1    8   29    6 o   23.672   1.8727   5.6336   0.8860   5.8765   1.2794   5.4098   1.2282   24.162   2.6476   23.183   2.6491 0.9793377 3.745307 
1 1 1    8   29    7 o   23.970   1.8198   5.7849   0.8714   6.1358   1.2365   5.4387   1.2281   24.696   2.5034   23.243   2.6419 1.453087 3.639641 
1 1 1    8   29    8 o   35.695   1.2977   12.782   0.9263   12.884   1.3237   12.684   1.2967   35.834   1.8469   35.557   1.8235 0.2773552 2.595428 
1 1 1    8   29    9 o   88.902   0.7550   79.128   1.3424   79.885   1.8993   78.373   1.8977   89.327   1.0631   88.477   1.0724 0.8499985 1.510068 
1 1 1    8   29   10 o   44.746   0.9998   20.065   0.8926   20.043   1.3081   20.084   1.2209   44.720   1.4626   44.771   1.3635 -0.5161667E-01 1.999602 
1 1 1    8   29   11 o  155.741   0.8976  242.909   2.7954  239.907   3.9068  246.058   4.0016  154.757   1.2622  156.726   1.2766 -1.968307 1.795267 
1 1 1    8   29   12 o   15.316   2.4394   2.4717   0.7332   2.9550   1.0458   2.0046   1.0282   16.822   3.2234   13.811   3.6622 3.011465 4.878722 
1 1 1    8   29   13 o   56.118   0.8087   31.526   0.9075   30.845   1.2690   32.240   1.2983   55.497   1.1433   56.738   1.1441 -1.240932 1.617445 
1 1 1    8   29   14 o   19.279   1.8616   3.7558   0.7151   4.1338   1.0119   3.3788   1.0106   20.258   2.4976   18.300   2.7611 1.957846 3.723117 
1 1 1    8   29   15 o   80.415   0.8518   64.769   1.3698   63.535   1.9247   66.036   1.9498   79.639   1.2084   81.192   1.2007 -1.553177 1.703538 
1 1 1    8   29   16 o   18.364   1.8774   3.4141   0.6864   3.7587   0.9664   3.0632   0.9752   19.311   2.5022   17.416   2.7997 1.895287 3.754879 
1 1 1    8   29   17 o   27.959   1.2490   7.8631   0.6937   6.7336   0.9691   9.0505   0.9936   25.889   1.8716   30.029   1.6544 -4.140495 2.497996 
1 1 1    8   29   18 o   9.0170   2.4732   0.5314   0.6384   0.5576   0.9010   0.5050   0.9046   9.0801   3.4999   8.9539   3.4954 0.1262407 4.946462 
1 1 1    8   29   19 o   50.516   0.7716   25.566   0.7795   25.868   1.1029   25.266   1.1020   50.814   1.0853   50.218   1.0972 0.5954590 1.543243 
1 1 1    8   29   20 o   17.689   1.7631   3.1607   0.6237   3.1961   0.8829   3.1254   0.8812   17.788   2.4818   17.589   2.5050 0.1995220 3.526211 
1 1 1    8   29   21 o   47.520   0.7919   22.641   0.7519   22.361   1.0832   22.901   1.0445   47.234   1.1467   47.806   1.0924 -0.5714645 1.583731 
1 1 1    8   29   22 o   68.652   0.6865   47.203   0.9411   47.077   1.2936   47.344   1.3717   68.558   0.9434   68.746   0.9977 -0.1876984 1.373097 
1 1 1    8   29   23 o   45.148   0.7606   20.393   0.6861   21.663   0.9924   19.232   0.9495   46.492   1.0673   43.804   1.0838 2.687374 1.521106 
1 1 1    8   29   24 o   14.482   2.0541   2.1754   0.5838   1.7066   0.8070   2.6898   0.8454   12.680   3.1840   16.283   2.5961 -3.602365 4.108249 
1 1 1    8   29   25 o   45.567   0.7164   20.806   0.6527   21.178   0.9370   20.454   0.9098   45.962   1.0193   45.171   1.0071 0.7911415 1.432869 
1 1 1    8   29   26 o   40.546   0.7356   16.485   0.5962   15.754   0.8373   17.236   0.8490   39.632   1.0564   41.459   1.0239 -1.826302 1.471159 
1 1 1    8   29   27 o   79.531   0.6076   63.363   0.9662   62.273   1.3496   64.509   1.3838   78.830   0.8560   80.231   0.8624 -1.401245 1.215105 
1 1 1    8   29   28 o   13.326   1.8306   1.8706   0.4703   1.8873   0.6588   1.8533   0.6716   13.395   2.5509   13.256   2.6264 0.1387825 3.661296 
1 1 1    8   29   29 o   38.100   0.7003   14.564   0.5336   14.541   0.7584   14.586   0.7509   38.070   0.9960   38.130   0.9846 -0.6052399E-01 1.400540 
1 1 1    8   29   30 o   26.414   0.8695   7.0254   0.4588   6.6946   0.6533   7.3470   0.6443   25.795   1.2664   27.032   1.1918 -1.237047 1.738999 
1 1 1    8   29   31 o   27.998   0.8143   7.8774   0.4553   8.5051   0.6547   7.2893   0.6336   29.081   1.1256   26.915   1.1771 2.165810 1.628617 
1 1 1    8   29   32 o   31.858   0.6971   10.201   0.4439   10.083   0.6354   10.314   0.6205   31.675   1.0030   32.040   0.9683 -0.3654480 1.394139 
1 1 1    8   29   33 f   20.960   0.9205   4.4127   0.3847   4.9195   0.5648   3.9739   0.5255   22.081   1.2788   19.839   1.3244 2.241665 1.841031 
1 1 1    8   29   34 o   23.718   0.7843   5.6763   0.3715   5.4997   0.5347   5.8410   0.5164   23.355   1.1448   24.081   1.0723 -0.7258892 1.568569 
1 1 1    8   29   35 o   13.528   1.2370   1.8801   0.3329   1.7197   0.4813   2.0271   0.4608   12.954   1.8576   14.103   1.6339 -1.149001 2.473966 
1 1 1    8   29   36 o   12.143   1.2846   1.5112   0.3117   1.5783   0.4523   1.4506   0.4302   12.398   1.8241   11.888   1.8092 0.5094595 2.569179 
1 1 1    8   29   37 o   32.393   0.5317   10.537   0.3441   10.760   0.4996   10.335   0.4747   32.717   0.7635   32.069   0.7402 0.6479721 1.063412 
1 1 1    8   29   38 f   9.6845   1.4788   0.9757   0.2864   1.4055   0.4322   0.6393   0.3824   11.651   1.8548   7.7185   2.3036 3.932070 2.957559 
1 1 1    8   29   39 f   21.369   0.7365   4.6263   0.3148   4.5549   0.4424   4.6996   0.4479   21.202   1.0433   21.537   1.0399 -0.3352051 1.473037 
1 1 1    8   29   40 o   6.5385   1.7152   0.3875   0.3003   0.2881   0.4570   0.4630   0.3983   6.2766   2.4756   6.8004   2.3746 -0.5238619 3.430351 
1 1 1    8   29   41 o   9.4446   1.4668   0.9626   0.2788   0.6390   0.3812   1.3351   0.4090   7.6169   2.3054   11.272   1.8141 -3.655407 2.933629 
1 1 1    8   29   42 o   13.645   0.8298   1.9177   0.2252   1.7717   0.3277   2.0482   0.3099   13.130   1.2479   14.161   1.0942 -1.031522 1.659693 
1 1 1    8   29   43 o   5.1070   1.4424   0.0798   0.2272   0.3949   0.3741  -0.1044   0.2860   6.3174   2.2916   3.8966   1.7523 2.420796 2.884793 
1 1 1    8   29   44 o   24.094   0.4935   5.8939   0.2349   5.7322   0.3587   6.0153   0.3108   23.781   0.7541   24.408   0.6367 -0.6273251 0.9869355 
1 1 1    8   29   45 o   13.880   0.7154   1.9961   0.1943   1.9253   0.3049   2.0444   0.2521   13.626   1.1189   14.133   0.8917 -0.5072136 1.430801 
1 1 1    8   29   46 o   5.1622   1.2411   0.2569   0.1634   0.0973   0.2245   0.4365   0.2382   4.1425   1.6974   6.1819   1.8110 -2.039389 2.482160 
1 1 1    8   29   47 o   7.8741   0.9632   0.6742   0.1484   0.6417   0.2092   0.7072   0.2106   7.6073   1.4275   8.1409   1.2934 -0.5336056 1.926318 
1 1 1    8   29   48 o   8.0080   0.8979   0.6989   0.1399   0.7724   0.1980   0.6257   0.1976   8.5214   1.1620   7.4945   1.3692 1.026886 1.795775 
1 1 1    8   29   49 o   6.3436   1.0001   0.4580   0.1239   0.5343   0.1806   0.3901   0.1703   6.8797   1.3613   5.8074   1.4656 1.072294 2.000261 
1 1 1    8   29   50 o   4.1895   1.0432   0.1817   0.1108   0.2543   0.1617   0.1173   0.1522   4.6969   1.5148   3.6821   1.4346 1.014832 2.086366 
1 1 1    8   29   51 o   6.5067   0.8023   0.4647   0.1010   0.5756   0.1487   0.3700   0.1375   7.3240   1.0154   5.6894   1.2424 1.634645 1.604577 
1 1 1    8   29   52 o   5.0047   0.9086   0.2951   0.0923   0.3561   0.1332   0.2388   0.1280   5.5260   1.2364   4.4834   1.3316 1.042590 1.817107 
1 1 1    8   29   53 o   3.8748   0.9136   0.1754   0.0860   0.1152   0.1230   0.2330   0.1204   3.3737   1.2949   4.3759   1.2892 -1.002223 1.827237 
1 1 1    8   29   54 o   3.1460   0.8647   0.0978   0.0782   0.0828   0.1110   0.1126   0.1102   3.0355   1.2129   3.2565   1.2327 -0.2210746 1.729356 
1 1 1    8   29   55 o   3.1987   0.8230   0.1098   0.0691   0.0808   0.0971   0.1395   0.0984   2.9363   1.1452   3.4611   1.1824 -0.5248129 1.646072 
1 1 1    8   29   56 o   2.3818   0.7327   0.0081   0.0654  -0.0049   0.0948   0.0199   0.0904   2.3294   1.0304   2.4343   1.0418 -0.1048951 1.465319 
1 1 1    8   29   57 o   3.1835   0.7732   0.1139   0.0618   0.0667   0.0956   0.1477   0.0810   2.8165   1.1254   3.5506   1.0604 -0.7341518 1.546304 
1 1 1    8   29   58 o   3.2923   0.7221   0.1209   0.0542   0.0796   0.0741   0.1682   0.0794   2.7932   1.0193   3.7913   1.0232 -0.9981503 1.444252 
1 1 1    8   29   59 o   2.3178   0.6500   0.0237   0.0493  -0.0352   0.0699   0.0822   0.0696   1.8396   0.8411   2.7960   0.9911 -0.9563253 1.299944 
1 1 1    8   29   60 o   4.0073   0.6205   0.1817   0.0483   0.1772   0.0695   0.1859   0.0673   3.9476   0.9001   4.0670   0.8543 -0.1194127 1.240968 
1 1 1    8   29   61 o   3.0980   0.6488   0.1068   0.0448   0.1461   0.0641   0.0693   0.0625   3.5806   0.8967   2.6154   0.9380 0.9652054 1.297644 
1 1 1    8   29   62 o   2.6066   0.6487   0.0682   0.0444   0.0273   0.0677   0.0989   0.0587   2.2468   0.9284   2.9664   0.9063 -0.7196248 1.297406 
1 1 1    8   29   63 o   1.8306   0.5976  -0.0450   0.0515  -0.0295   0.0723  -0.0608   0.0732   1.9070   0.8670   1.7542   0.8227 0.1527692 1.195155 
1 1 1    8   30    0 o   25.408   1.8789   6.6904   1.3239   6.6904   1.3239   6.6904   1.3239   25.408   2.6572   25.408   2.6572 0.000000 0.000000 
1 1 1    8   30    1 f   35.439   1.6816   12.977   1.1044   13.603   1.3497   11.710   1.9211   36.812   1.8333   34.066   2.8196 2.745872 3.363219 
1 1 1    8   30    2 o   81.872   0.9354   67.166   1.5224   67.182   2.0440   67.147   2.2815   81.891   1.2480   81.853   1.3937 0.3884888E-01 1.870788 
1 1 1    8   30    3 o   16.604   2.7542   2.9822   0.9132   3.7619   1.2467   2.0797   1.3413   18.987   3.4067   14.221   4.3287 4.765698 5.508490 
1 1 1    8   30    4 o   63.936   0.8685   40.936   1.1104   41.836   1.5865   40.072   1.5547   64.624   1.2275   63.247   1.2290 1.376839 1.737031 
1 1 1    8   30    5 o   47.118   0.9265   22.229   0.8726   21.798   1.2095   22.697   1.2602   46.643   1.2966   47.593   1.3239 -0.9500084 1.853058 
1 1 1    8   30    6 o   59.494   0.7924   35.448   0.9428   35.959   1.3364   34.942   1.3302   59.921   1.1151   59.067   1.1260 0.8540001 1.584719 
1 1 1    8   30    7 o   45.493   0.9129   20.740   0.8304   21.184   1.1751   20.296   1.1737   45.981   1.2778   45.005   1.3040 0.9762917 1.825701 
1 1 1    8   30    8 o   78.040   0.7242   60.981   1.1303   61.385   1.6006   60.579   1.5962   78.298   1.0221   77.782   1.0261 0.5158920 1.448309 
1 1 1    8   30    9 o   39.998   0.9717   16.045   0.7769   16.383   1.0879   15.694   1.1097   40.430   1.3454   39.566   1.4024 0.8634071 1.943379 
1 1 1    8   30   10 o   67.037   0.7397   44.977   0.9914   43.453   1.3847   46.581   1.4202   65.871   1.0510   68.203   1.0411 -2.331207 1.479417 
1 1 1    8   30   11 o   45.340   0.9088   20.587   0.8231   20.914   1.1977   20.294   1.1330   45.679   1.3110   45.000   1.2589 0.6785812 1.817541 
1 1 1    8   30   12 o   18.414   1.8382   3.4259   0.6756   3.1550   0.9507   3.7022   0.9601   17.672   2.6900   19.156   2.5060 -1.483990 3.676457 
1 1 1    8   30   13 o   41.311   0.9127   17.092   0.7532   18.279   1.0822   15.977   1.0490   42.702   1.2672   39.920   1.3138 2.782314 1.825338 
1 1 1    8   30   14 o   47.036   0.8343   22.146   0.7843   21.076   1.0895   23.296   1.1300   45.858   1.1879   48.214   1.1719 -2.355881 1.668634 
1 1 1    8   30   15 o   23.859   1.3576   5.7580   0.6431   6.5263   0.9064   4.9794   0.9125   25.481   1.7786   22.238   2.0516 3.242659 2.715271 
1 1 1    8   30   16 o   43.831   0.8249   19.257   0.7230   19.510   1.0212   19.003   1.0239   44.120   1.1573   43.541   1.1757 0.5790176 1.649733 
1 1 1    8   30   17 o   20.695   1.4668   4.3149   0.6069   4.3058   0.8477   4.3243   0.8694   20.675   2.0501   20.715   2.0984 -0.4081917E-01 2.933624 
1 1 1    8   30   18 o   26.864   1.2055   7.3556   0.6378   6.0360   0.9183   8.5854   0.8865   24.489   1.8749   29.239   1.5159 -4.749840 2.411047 
1 1 1    8   30   19 o   57.756   0.6885   33.418   0.7953   33.207   1.1207   33.633   1.1287   57.572   0.9733   57.940   0.9740 -0.3682556 1.376959 
1 1 1    8   30   20 o   49.921   0.7188   24.971   0.7175   24.726   1.0025   25.228   1.0275   49.671   1.0091   50.171   1.0240 -0.5000458 1.437684 
1 1 1    8   30   21 o   49.048   0.7279   24.103   0.7131   24.381   1.0386   23.855   0.9808   49.312   1.0530   48.783   1.0053 0.5290909 1.455862 
1 1 1    8   30   22 o   63.494   0.6468   40.412   0.8209   40.702   1.1433   40.102   1.1794   63.732   0.8970   63.256   0.9322 0.4764748 1.293680 
1 1 1    8   30   23 o   58.088   0.6349   33.817   0.7376   33.798   1.0427   33.837   1.0434   58.071   0.8978   58.105   0.8979 -0.3408432E-01 1.269761 
1 1 1    8   30   24 o   35.875   0.8111   12.942   0.5806   13.323   0.8022   12.522   0.8415   36.436   1.1008   35.313   1.1914 1.123058 1.622113 
1 1 1    8   30   25 o   22.073   1.1233   4.9112   0.4958   5.0450   0.7016   4.7779   0.7006   22.376   1.5678   21.771   1.6089 0.6048717 2.246500 
1 1 1    8   30   26 o   30.064   0.8427   9.0988   0.5056   8.4975   0.7195   9.6853   0.7106   29.075   1.2374   31.053   1.1442 -1.977385 1.685326 
1 1 1    8   30   27 o   23.834   0.9618   5.7217   0.4582   5.4723   0.6453   5.9754   0.6508   23.307   1.3843   24.361   1.3357 -1.053795 1.923604 
1 1 1    8   30   28 f   19.585   1.0902   3.8714   0.4249   4.4169   0.6142   3.3707   0.5885   20.916   1.4682   18.254   1.6119 2.662212 2.180393 
1 1 1    8   30   29 o   76.404   0.5500   58.532   0.8402   59.308   1.2037   57.795   1.1733   76.896   0.7827   75.912   0.7728 0.9843140 1.099938 
1 1 1    8   30   30 o   21.689   0.9197   4.7267   0.3977   5.2735   0.5818   4.2470   0.5450   22.866   1.2722   20.512   1.3284 2.353607 1.839350 
1 1 1    8   30   31 o   22.264   0.8530   5.0021   0.3795   4.9542   0.5470   5.0465   0.5270   22.157   1.2343   22.371   1.1778 -0.2146053 1.706097 
1 1 1    8   30   32 o   8.9642   1.7780   0.8607   0.3426   0.5803   0.4906   1.1275   0.4786   7.7015   2.6404   10.227   2.3819 -2.525435 3.556027 
1 1 1    8   30   33 o   19.122   0.8994   3.7038   0.3438   3.6339   0.4916   3.7706   0.4809   18.941   1.2978   19.303   1.2457 -0.3626518 1.798868 
1 1 1    8   30   34 o   39.449   0.5113   15.630   0.4033   15.709   0.5767   15.554   0.5644   39.545   0.7291   39.353   0.7170 0.1924667 1.022629 
1 1 1    8   30   35 o   17.914   0.8332   3.2522   0.2982   3.2303   0.4305   3.2724   0.4136   17.851   1.2057   17.978   1.1502 -0.1269417 1.666354 
1 1 1    8   30   36 o   29.125   0.5294   8.5291   0.3076   8.6137   0.4522   8.4561   0.4197   29.254   0.7728   28.997   0.7238 0.2572613 1.058829 
1 1 1    8   30   37 o   18.717   0.7301   3.5695   0.2718   3.2781   0.3941   3.8337   0.3753   17.968   1.0967   19.465   0.9641 -1.496517 1.460248 
1 1 1    8   30   38 o   6.9526   1.5856   0.5100   0.2492   0.5449   0.3752   0.4824   0.3332   7.1494   2.3081   6.7559   2.1746 0.3934755 3.171148 
1 1 1    8   30   39 o   8.1769   1.5098   0.7640   0.2492   0.6039   0.4041   0.8623   0.3166   7.4489   2.3942   8.9049   1.8401 -1.456013 3.019630 
1 1 1    8   30   40 o   28.689   0.4736   8.2728   0.2698   8.4991   0.4090   8.0984   0.3590   29.023   0.7046   28.355   0.6331 0.6679611 0.9472476 
1 1 1    8   30   41 o   10.668   1.1095   1.2308   0.2244   1.0850   0.3456   1.3370   0.2951   9.9656   1.8000   11.370   1.2975 -1.404484 2.218916 
1 1 1    8   30   42 o   22.289   0.6755   5.0223   0.2898   4.8799   0.3613   5.2791   0.4852   21.912   0.8245   22.666   1.0703 -0.7537899 1.351027 
1 1 1    8   30   43 o   10.686   0.9335   1.2050   0.1984   1.2586   0.2710   1.1431   0.2912   10.975   1.2344   10.396   1.4007 0.5796328 1.866969 
1 1 1    8   30   44 f   13.918   0.7144   1.9922   0.1957   1.9396   0.2539   2.0691   0.3073   13.731   0.9247   14.105   1.0892 -0.3745413 1.428830 
1 1 1    8   30   45 o   11.455   0.6499   1.3578   0.1484   1.3247   0.2167   1.3872   0.2038   11.307   0.9581   11.603   0.8782 -0.2961941 1.299708 
1 1 1    8   30   46 o   3.3989   1.0460  -0.0165   0.1374  -0.1213   0.1982   0.0805   0.1906   3.0191   1.3949   3.7788   1.5590 -0.7596385 2.091956 
1 1 1    8   30   47 o   3.4114   1.0509   0.0057   0.1345   0.0384   0.1984  -0.0221   0.1831   3.5987   1.5419   3.2242   1.4283 0.3745267 2.101813 
1 1 1    8   30   48 o   10.177   0.6055   1.0970   0.1211   0.9038   0.1754   1.2731   0.1675   9.2595   0.9471   11.094   0.7547 -1.834837 1.211048 
1 1 1    8   30   49 o   4.8673   1.0470   0.2749   0.1121   0.3422   0.1652   0.2175   0.1525   5.3606   1.4889   4.3740   1.4724 0.9866133 2.094005 
1 1 1    8   30   50 o   4.0547   0.9873   0.1803   0.0994   0.1186   0.1366   0.2496   0.1448   3.5386   1.3631   4.5708   1.4287 -1.032194 1.974640 
1 1 1    8   30   51 o   3.4509   0.9406   0.1097   0.0954   0.1763   0.1346   0.0425   0.1353   3.8968   1.3786   3.0050   1.2800 0.8918180 1.881264 
1 1 1    8   30   52 o   6.8890   0.6297   0.5208   0.0862   0.4520   0.1202   0.5935   0.1237   6.3846   0.9416   7.3935   0.8362 -1.008855 1.259327 
1 1 1    8   30   53 o   4.5604   0.7982   0.2511   0.0747   0.1716   0.1055   0.3310   0.1058   3.7682   1.2245   5.3526   1.0244 -1.584469 1.596471 
1 1 1    8   30   54 o   3.9685   0.8057   0.1890   0.0673   0.1809   0.0934   0.1977   0.0970   3.8860   1.1329   4.0510   1.1458 -0.1650321 1.611342 
1 1 1    8   30   55 o   2.7854   0.7796   0.0657   0.0652   0.0392   0.0972   0.0873   0.0880   2.6287   1.1007   2.9422   1.1044 -0.3135052 1.559242 
1 1 1    8   30   56 o   3.2927   0.7394   0.1237   0.0557   0.0951   0.0783   0.1530   0.0792   2.9713   1.0514   3.6140   1.0401 -0.6427021 1.478885 
1 1 1    8   30   57 o   2.7541   0.7167   0.0739   0.0529   0.0471   0.0750   0.1005   0.0747   2.4914   0.9963   3.0169   1.0305 -0.5255387 1.433369 
1 1 1    8   30   58 o   2.5395   0.6781   0.0567   0.0483   0.0293   0.0686   0.0838   0.0681   2.2731   0.9360   2.8060   0.9814 -0.5328975 1.356194 
1 1 1    8   30   59 o   2.5079   0.6854   0.0534   0.0489   0.0683   0.0714   0.0402   0.0671   2.6617   0.9959   2.3540   0.9421 0.3076842 1.370877 
1 1 1    8   30   60 o   2.4712   0.6649   0.0495   0.0486  -0.0005   0.0742   0.0869   0.0643   2.1144   0.9249   2.8279   0.9556 -0.7135363 1.329886 
1 1 1    8   30   61 o   2.6850   0.6282   0.0773   0.0395   0.0638   0.0551   0.0916   0.0568   2.5025   0.8820   2.8675   0.8948 -0.3649256 1.256421 
1 1 1    8   30   62 o   3.0491   0.9180   0.0330   0.0755   0.0062   0.0827   0.1663   0.1845   2.2614   0.9828   3.8367   1.5509 -1.575300 1.836069 
1 1 1    8   31    0 o   68.969   0.7799   47.648   1.5205   47.648   1.5205   47.648   1.5205   68.969   1.1030   68.969   1.1030 0.000000 0.000000 
1 1 1    8   31    1 o   40.489   1.0302   16.385   0.8325   15.504   1.1334   17.418   1.2267   39.312   1.4416   41.665   1.4720 -2.353184 2.060337 
1 1 1    8   31    2 f   31.895   1.4109   10.170   0.8892   9.8355   1.1622   10.643   1.3810   31.279   1.8578   32.511   2.1239 -1.231972 2.821773 
1 1 1    8   31    3 o   28.837   1.5341   8.1954   0.8748   7.1467   1.1389   9.7044   1.3662   26.639   2.1376   31.035   2.2010 -4.396345 3.068176 
1 1 1    8   31    4 o   69.708   0.8156   48.692   1.1370   48.544   1.6003   48.844   1.6157   69.601   1.1496   69.815   1.1571 -0.2138672 1.631145 
1 1 1    8   31    5 o   48.965   0.8976   24.038   0.8790   23.961   1.2451   24.113   1.2411   48.887   1.2735   49.043   1.2654 -0.1558647 1.795254 
1 1 1    8   31    6 o   66.956   0.7870   44.911   1.0538   44.147   1.4776   45.703   1.5033   66.376   1.1131   67.536   1.1130 -1.159836 1.574067 
1 1 1    8   31    7 o   41.633   0.9666   17.360   0.8033   16.987   1.0975   17.790   1.1790   41.155   1.3334   42.110   1.3999 -0.9549294 1.933267 
1 1 1    8   31    8 o   97.219   0.7642   94.664   1.4848   93.820   2.0565   95.583   2.1461   96.770   1.0626   97.668   1.0987 -0.8987808 1.528434 
1 1 1    8   31    9 o   27.449   1.2554   7.5743   0.6889   7.5560   0.9599   7.5938   0.9893   27.417   1.7505   27.481   1.7999 -0.6448174E-01 2.510793 
1 1 1    8   31   10 o   30.159   1.1492   9.1495   0.6922   9.5832   0.9713   8.7021   0.9867   30.891   1.5722   29.428   1.6764 1.462891 2.298315 
1 1 1    8   31   11 o   19.795   1.5734   3.9538   0.6227   3.8699   0.8829   4.0369   0.8785   19.584   2.2542   20.006   2.1955 -0.4225922 3.146705 
1 1 1    8   31   12 o   28.018   1.1356   7.8862   0.6361   7.5718   0.8933   8.2094   0.9058   27.450   1.6272   28.586   1.5844 -1.135925 2.271117 
1 1 1    8   31   13 o   30.041   1.0444   9.0602   0.6274   8.8763   0.8801   9.2501   0.8946   29.731   1.4802   30.351   1.4737 -0.6201096 2.088725 
1 1 1    8   31   14 o   36.929   0.8873   13.684   0.6550   14.295   0.9290   13.081   0.9235   37.750   1.2305   36.107   1.2788 1.642853 1.774695 
1 1 1    8   31   15 o   91.999   0.6610   84.786   1.2162   85.907   1.7327   83.698   1.7074   92.598   0.9356   91.400   0.9340 1.198013 1.322028 
1 1 1    8   31   16 o   28.908   1.0443   8.3951   0.6036   8.2401   0.8403   8.5603   0.8675   28.634   1.4673   29.183   1.4864 -0.5489769 2.088607 
1 1 1    8   31   17 o   22.041   1.2809   4.9052   0.5613   4.2416   0.7847   5.6002   0.8031   20.502   1.9138   23.579   1.7029 -3.077957 2.561719 
1 1 1    8   31   18 o   8.1205   2.2589   0.3970   0.5386   0.5056   0.7889   0.3023   0.7370   8.5005   3.2754   7.7404   3.1115 0.7601323 4.517728 
1 1 1    8   31   19 o   50.069   0.6810   25.132   0.6818   24.995   0.9540   25.274   0.9748   49.930   0.9553   50.207   0.9708 -0.2764473 1.361969 
1 1 1    8   31   20 o   22.890   1.1255   5.2745   0.5143   4.8455   0.7165   5.7303   0.7387   21.926   1.6340   23.854   1.5483 -1.927517 2.251034 
1 1 1    8   31   21 o   12.277   2.0805   1.6138   0.5059   1.4266   0.7260   1.7905   0.7053   11.571   3.0815   12.983   2.7962 -1.412594 4.161077 
1 1 1    8   31   22 o   40.413   0.7029   16.361   0.5675   15.338   0.7874   17.467   0.8186   39.099   1.0070   41.728   0.9809 -2.628906 1.405740 
1 1 1    8   31   23 o   40.794   0.6761   16.698   0.5512   16.680   0.7949   16.714   0.7650   40.771   0.9748   40.818   0.9371 -0.4704666E-01 1.352227 
1 1 1    8   31   24 o   61.235   0.5875   37.615   0.7193   38.741   1.0165   36.486   1.0179   62.156   0.8177   60.314   0.8438 1.842014 1.175049 
1 1 1    8   31   25 o   22.096   1.0100   4.9308   0.4440   5.6129   0.6375   4.2883   0.6187   23.592   1.3511   20.601   1.5017 2.990971 2.020039 
1 1 1    8   31   26 o   8.9119   1.9634   0.8158   0.3927   1.0032   0.5597   0.6341   0.5512   9.6985   2.7556   8.1252   2.7975 1.573333 3.926808 
1 1 1    8   31   27 o   21.507   0.9227   4.6647   0.3966   4.9178   0.5688   4.4252   0.5533   22.077   1.2882   20.937   1.3213 1.139856 1.845342 
1 1 1    8   31   28 o   29.060   0.6953   8.4893   0.4034   7.8048   0.5627   9.2129   0.5786   27.851   1.0102   30.269   0.9558 -2.418041 1.390686 
1 1 1    8   31   29 o   29.709   0.6618   8.8790   0.3932   8.9023   0.5567   8.8558   0.5554   29.748   0.9358   29.670   0.9360 0.7788086E-01 1.323553 
1 1 1    8   31   30 o   16.959   1.0060   2.9280   0.3401   2.7934   0.4937   3.0497   0.4693   16.575   1.4892   17.344   1.3529 -0.7686481 2.011935 
1 1 1    8   31   31 o   7.9768   1.7713   0.6646   0.3154   0.7519   0.4566   0.5849   0.4362   8.3870   2.5202   7.5666   2.4898 0.8203549 3.542671 
1 1 1    8   31   32 o   15.768   0.9748   2.5246   0.3064   2.8274   0.4432   2.2475   0.4240   16.682   1.3284   14.855   1.4270 1.826994 1.949647 
1 1 1    8   31   33 o   18.064   0.8390   3.3004   0.3025   3.4589   0.4456   3.1650   0.4119   18.460   1.2070   17.667   1.1658 0.7926865 1.678080 
1 1 1    8   31   34 o   41.013   0.4780   16.900   0.3908   17.069   0.5774   16.756   0.5310   41.194   0.7008   40.831   0.6503 0.3628883 0.9559985 
1 1 1    8   31   35 o   22.569   0.6292   5.1426   0.2823   5.1949   0.4239   5.1008   0.3785   22.659   0.9354   22.478   0.8418 0.1811790 1.258434 
1 1 1    8   31   36 o   19.695   0.7188   3.9633   0.2793   3.7664   0.4253   4.1127   0.3704   19.235   1.1055   20.155   0.9189 -0.9198570 1.437526 
1 1 1    8   31   37 o   10.281   1.2450   1.1046   0.2485   1.3282   0.3815   0.9398   0.3274   11.260   1.6941   9.3023   1.8250 1.957483 2.490050 
1 1 1    8   31   38 o   7.3678   1.5787   0.5737   0.2457   0.7522   0.4094   0.4731   0.3073   8.1356   2.3715   6.6000   2.0845 1.535635 3.157365 
1 1 1    8   31   39 o   23.529   0.4737   5.5876   0.2228   5.3766   0.3134   5.8034   0.3169   23.076   0.6790   23.981   0.6608 -0.9045296 0.9474439 
1 1 1    8   31   40 o   11.811   0.8048   1.4345   0.1895   1.6000   0.2771   1.2889   0.2599   12.458   1.1120   11.165   1.1638 1.292833 1.609590 
1 1 1    8   31   41 o   13.952   0.6938   2.0075   0.1930   1.8463   0.2743   2.1657   0.2717   13.378   1.0251   14.527   0.9352 -1.148520 1.387594 
1 1 1    8   31   42 o   3.6013   1.1097  -0.0516   0.1589  -0.2111   0.2266   0.1027   0.2228   3.0464   1.4327   4.1563   1.6951 -1.109915 2.219449 
1 1 1    8   31   43 o   12.975   0.6014   1.7440   0.1549   1.5676   0.2248   1.9032   0.2136   12.318   0.9125   13.631   0.7835 -1.312166 1.202742 
1 1 1    8   31   44 o   7.0323   0.9937   0.5538   0.1348   0.6120   0.1940   0.4994   0.1875   7.4219   1.3577   6.6427   1.4512 0.7792358 1.987316 
1 1 1    8   31   45 o   9.6267   0.7444   0.9752   0.1426   0.8462   0.1944   1.1251   0.2096   8.9235   1.0895   10.330   1.0148 -1.406405 1.488861 
1 1 1    8   31   46 o   3.2120   0.9959  -0.0681   0.1343   0.1145   0.1872  -0.2619   0.1928   3.8713   1.5632   2.5527   1.2345 1.318606 1.991824 
1 1 1    8   31   47 o   4.9789   1.0487   0.2917   0.1125   0.2582   0.1565   0.3275   0.1619   4.7014   1.4880   5.2564   1.4781 -0.5549898 2.097376 
1 1 1    8   31   48 o   5.9783   0.8990   0.4145   0.1040   0.4032   0.1516   0.4245   0.1430   5.8654   1.3235   6.0911   1.2170 -0.2256775 1.798001 
1 1 1    8   31   49 o   4.3851   0.9636   0.2331   0.0950   0.1877   0.1368   0.2754   0.1320   4.0045   1.3921   4.7657   1.3329 -0.7612309 1.927272 
1 1 1    8   31   50 o   2.9860   0.8930   0.0521   0.0921   0.0720   0.1318   0.0330   0.1288   3.1084   1.2901   2.8636   1.2350 0.2448118 1.785942 
1 1 1    8   31   51 o   2.1907   0.7345  -0.1045   0.0858  -0.0761   0.1243  -0.1304   0.1187   2.3129   1.0824   2.0684   0.9930 0.2445316 1.468906 
1 1 1    8   31   52 o   6.0607   0.6177   0.4027   0.0744   0.3503   0.1042   0.4572   0.1062   5.6254   0.9262   6.4960   0.8174 -0.8705845 1.235368 
1 1 1    8   31   53 o   4.7830   0.6953   0.2721   0.0647   0.3388   0.0866   0.1880   0.0972   5.6159   0.7712   3.9502   1.1572 1.665695 1.390649 
1 1 1    8   31   54 o   3.2620   0.7496   0.1065   0.0629   0.0221   0.0864   0.2016   0.0917   2.4081   1.0243   4.1160   1.0947 -1.707937 1.499208 
1 1 1    8   31   55 o   2.4659   0.7168   0.0288   0.0587  -0.0115   0.0807   0.0741   0.0855   2.1250   0.9440   2.8068   1.0788 -0.6817889 1.433531 
1 1 1    8   31   56 o   2.1886   0.6610   0.0130   0.0513   0.0201   0.0707   0.0050   0.0746   2.2210   0.9345   2.1562   0.9350 0.6484795E-01 1.321984 
1 1 1    8   31   57 o   2.3674   0.6843   0.0353   0.0514   0.0330   0.0744   0.0374   0.0711   2.3666   0.9749   2.3682   0.9605 -0.1649857E-02 1.368544 
1 1 1    8   31   58 o   3.7139   0.5867   0.1542   0.0425   0.1741   0.0618   0.1362   0.0586   3.9552   0.8091   3.4727   0.8497 0.4825263 1.173317 
1 1 1    8   31   59 o   2.9758   0.6151   0.0929   0.0404   0.1443   0.0621   0.0554   0.0531   3.5651   0.8761   2.3865   0.8636 1.178630 1.230129 
1 1 1    8   31   60 o   2.7729   0.6664   0.0792   0.0440   0.1063   0.0684   0.0602   0.0574   3.0696   0.9851   2.4762   0.8976 0.5934408 1.332705 
1 1 1    8   32    0 o   5.6888   2.5530   0.1618   0.8679   0.1618   0.8679   0.1618   0.8679   5.6888   3.6105   5.6888   3.6105 0.000000 0.000000 
1 1 1    8   32    1 o   58.699   0.7370   34.436   0.8606   33.669   1.1529   35.401   1.2933   57.968   0.9944   59.429   1.0881 -1.460117 1.474037 
1 1 1    8   32    2 f   55.098   0.7515   30.385   0.8247   29.989   1.1130   30.867   1.2279   54.706   1.0172   55.490   1.1065 -0.7837105 1.503003 
1 1 1    8   32    3 o   64.298   0.6872   41.425   0.8833   41.593   1.2342   41.249   1.2649   64.433   0.9577   64.162   0.9857 0.2705612 1.374317 
1 1 1    8   32    4 o   65.207   0.7132   42.665   0.9263   43.273   1.2595   41.949   1.3672   65.720   0.9582   64.694   1.0566 1.026291 1.426431 
1 1 1    8   32    5 o   22.388   1.5015   5.0631   0.6716   5.1620   0.9349   4.9577   0.9654   22.619   2.0667   22.156   2.1787 0.4631462 3.002995 
1 1 1    8   32    6 o   75.464   0.7121   57.076   1.0747   57.511   1.5154   56.637   1.5244   75.754   1.0002   75.174   1.0139 0.5801086 1.424240 
1 1 1    8   32    7 o   51.179   0.8273   26.271   0.8468   25.759   1.1937   26.791   1.2014   50.675   1.1778   51.682   1.1623 -1.007072 1.654696 
1 1 1    8   32    8 o   16.091   2.1863   2.7275   0.6777   2.6160   0.9448   2.8457   0.9727   15.742   3.1114   16.441   3.0723 -0.6980810 4.372601 
1 1 1    8   32    9 o   56.152   0.7397   31.617   0.8306   30.942   1.1752   32.291   1.1740   55.552   1.0578   56.753   1.0343 -1.201309 1.479420 
1 1 1    8   32   10 o   67.153   0.7853   45.241   1.0536   45.406   1.4578   45.060   1.5245   67.286   1.0833   67.019   1.1373 0.2673340 1.570671 
1 1 1    8   32   11 o   73.043   0.6959   53.476   1.0165   52.999   1.4212   53.974   1.4544   72.711   0.9773   73.374   0.9911 -0.6632080 1.391881 
1 1 1    8   32   12 o   19.285   1.5646   3.7434   0.6013   3.3571   0.8157   4.2032   0.8898   18.200   2.2409   20.371   2.1841 -2.171381 3.129168 
1 1 1    8   32   13 o   19.714   1.4526   3.9321   0.5721   3.9235   0.7912   3.9414   0.8284   19.697   2.0084   19.732   2.0991 -0.3470039E-01 2.905110 
1 1 1    8   32   14 o   70.044   0.6451   49.184   0.9035   49.435   1.2671   48.925   1.2887   70.227   0.9021   69.860   0.9224 0.3665695 1.290182 
1 1 1    8   32   15 o   23.812   1.1500   5.7010   0.5470   5.4199   0.7514   6.0180   0.7979   23.190   1.6201   24.435   1.6327 -1.244703 2.300083 
1 1 1    8   32   16 o   35.934   0.8145   12.979   0.5847   13.390   0.8173   12.548   0.8369   36.522   1.1189   35.347   1.1839 1.175751 1.628979 
1 1 1    8   32   17 o   39.891   0.7285   15.969   0.5812   15.765   0.8239   16.171   0.8200   39.636   1.0393   40.146   1.0213 -0.5103264 1.457100 
1 1 1    8   32   18 o   41.656   0.6797   17.408   0.5663   17.335   0.8024   17.481   0.7992   41.569   0.9651   41.744   0.9573 -0.1752548 1.359392 
1 1 1    8   32   19 o   22.675   1.0465   5.1863   0.4740   5.5210   0.6739   4.8586   0.6667   23.404   1.4397   21.946   1.5191 1.458549 2.092901 
1 1 1    8   32   20 o   27.662   0.8673   7.7007   0.4797   7.5097   0.6765   7.8939   0.6804   27.315   1.2383   28.008   1.2147 -0.6934814 1.734636 
1 1 1    8   32   21 o   18.975   1.2094   3.6584   0.4578   3.3984   0.6532   3.9094   0.6417   18.300   1.7847   19.651   1.6327 -1.350973 2.418893 
1 1 1    8   32   22 o   40.221   0.6351   16.242   0.5109   16.403   0.7226   16.081   0.7223   40.421   0.8938   40.021   0.9025 0.4001656 1.270198 
1 1 1    8   32   23 o   51.495   0.5604   26.605   0.5771   26.660   0.8210   26.551   0.8115   51.547   0.7964   51.443   0.7887 0.1043434 1.120840 
1 1 1    8   32   24 o   23.579   0.8560   5.6056   0.4036   5.7132   0.5746   5.5007   0.5672   23.803   1.2069   23.354   1.2143 0.4480324 1.712091 
1 1 1    8   32   25 o   23.245   0.8318   5.4491   0.3866   5.5579   0.5534   5.3452   0.5404   23.471   1.1788   23.018   1.1739 0.4525490 1.663615 
1 1 1    8   32   26 o   8.7435   1.8098   0.8085   0.3500   0.5184   0.4995   1.0883   0.4906   7.4619   2.6538   10.025   2.4615 -2.563375 3.619602 
1 1 1    8   32   27 o   12.426   1.3943   1.6103   0.3366   1.8441   0.4853   1.3936   0.4673   13.411   1.8092   11.440   2.1220 1.971019 2.788508 
1 1 1    8   32   28 o   18.872   0.8970   3.6113   0.3383   3.5654   0.4866   3.6542   0.4706   18.751   1.2976   18.994   1.2389 -0.2437592 1.794074 
1 1 1    8   32   29 o   19.401   0.8175   3.8109   0.3171   3.7601   0.4521   3.8601   0.4450   19.270   1.1730   19.532   1.1391 -0.2613258 1.635044 
1 1 1    8   32   30 o   11.736   1.2939   1.4205   0.3030   1.4770   0.4473   1.3726   0.4118   11.942   1.8731   11.530   1.7857 0.4116735 2.587872 
1 1 1    8   32   31 o   25.340   0.6237   6.4992   0.3146   6.2416   0.4624   6.7212   0.4292   24.858   0.9301   25.821   0.8312 -0.9632702 1.247350 
1 1 1    8   32   32 f   10.298   1.3778   1.1148   0.2769   1.3242   0.4190   0.9524   0.3690   11.254   1.8618   9.3430   2.0316 1.910655 2.755641 
1 1 1    8   32   33 o   17.989   0.7940   3.3066   0.2844   3.1140   0.4136   3.4794   0.3918   17.473   1.1837   18.506   1.0586 -1.033110 1.587973 
1 1 1    8   32   34 o   16.689   0.7986   2.8427   0.2658   2.8220   0.3902   2.8606   0.3630   16.619   1.1739   16.759   1.0830 -0.1397438 1.597160 
1 1 1    8   32   35 o   19.680   0.6655   3.9440   0.2609   3.8079   0.3823   4.0626   0.3570   19.346   0.9880   20.015   0.8918 -0.6684780 1.330950 
1 1 1    8   32   36 o   8.1584   1.2967   0.7300   0.2085   0.9491   0.3047   0.5370   0.2860   9.3584   1.6898   6.9584   1.9673 2.400025 2.593405 
1 1 1    8   32   37 o   16.491   0.6394   2.7578   0.2097   2.8759   0.3162   2.6651   0.2802   16.793   0.9414   16.190   0.8653 0.6028614 1.278710 
1 1 1    8   32   38 o   11.939   0.7713   1.4706   0.1841   1.5017   0.2633   1.4409   0.2576   12.062   1.0916   11.816   1.0900 0.2459135 1.542662 
1 1 1    8   32   39 o   7.9411   1.1345   0.7004   0.1739   0.6739   0.2426   0.7283   0.2493   7.7778   1.6137   8.1044   1.5950 -0.3266463 2.268909 
1 1 1    8   32   40 o   8.7348   1.0351   0.8638   0.1681   1.1849   0.2359   0.5325   0.2396   10.658   1.1066   6.8121   1.7496 3.845378 2.070171 
1 1 1    8   32   41 o   10.964   0.6767   1.2543   0.1475   1.1324   0.2127   1.3670   0.2046   10.421   1.0206   11.507   0.8889 -1.085676 1.353467 
1 1 1    8   32   42 o   8.0372   0.9703   0.7374   0.1448   0.6051   0.2299   0.8244   0.1865   7.2233   1.6299   8.8511   1.0534 -1.627745 1.940633 
1 1 1    8   32   43 o   4.1867   1.1091   0.1634   0.1290   0.0865   0.1843   0.2371   0.1806   3.7352   1.5356   4.6382   1.6008 -0.9030488 2.218240 
1 1 1    8   32   44 o   4.3770   1.0224   0.1852   0.1197   0.0053   0.1707   0.3596   0.1680   3.2160   1.4046   5.5380   1.4859 -2.322014 2.044719 
1 1 1    8   32   45 f   8.0828   0.6920   0.6930   0.1114   0.6149   0.1535   0.7800   0.1620   7.5861   1.0117   8.5794   0.9444 -0.9932995 1.383984 
1 1 1    8   32   46 o   8.0801   0.6219   0.6943   0.1000   0.6193   0.1415   0.7692   0.1414   7.6161   0.9287   8.5441   0.8275 -0.9280653 1.243838 
1 1 1    8   32   47 o   4.3147   1.0266   0.2228   0.1048   0.1922   0.1418   0.2597   0.1554   4.0504   1.4167   4.5790   1.4862 -0.5286274 2.053277 
1 1 1    8   32   48 o   9.3396   0.5133   0.9256   0.0957   0.9375   0.1320   0.9125   0.1389   9.4208   0.7007   9.2584   0.7501 0.1624756 1.026501 
1 1 1    8   32   49 o   2.9030   0.8788   0.0427   0.0913   0.0654   0.1222   0.0140   0.1373   2.9886   1.2416   2.8174   1.2440 0.1712520 1.757576 
1 1 1    8   32   50 o   4.8218   0.8102   0.2795   0.0772   0.3066   0.1090   0.2522   0.1093   5.0917   1.1015   4.5520   1.1884 0.5396986 1.620344 
1 1 1    8   32   51 o   3.0991   0.8232   0.0963   0.0710   0.0564   0.1016   0.1345   0.0993   2.7840   1.1417   3.4142   1.1862 -0.6302025 1.646398 
1 1 1    8   32   52 o   3.8844   0.7591   0.1776   0.0621   0.1349   0.0866   0.2229   0.0892   3.4056   1.1097   4.3631   1.0362 -0.9574127 1.518280 
1 1 1    8   32   53 o   2.8704   0.7601   0.0819   0.0594   0.0980   0.0810   0.0633   0.0874   3.0111   1.0692   2.7297   1.0806 0.2814131 1.520110 
1 1 1    8   32   54 o   2.3761   0.7235   0.0124   0.0626   0.0327   0.0903  -0.0064   0.0869   2.5209   1.0584   2.2313   0.9868 0.2896216 1.447016 
1 1 1    8   32   55 o   2.0568   0.6535  -0.0222   0.0566  -0.0355   0.0797  -0.0086   0.0802   1.9763   0.9016   2.1372   0.9463 -0.1608838 1.307063 
1 1 1    8   32   56 o   5.3741   0.4250   0.3083   0.0445   0.3433   0.0591   0.2625   0.0676   5.7658   0.5123   4.9825   0.6784 0.7832985 0.8500839 
1 1 1    8   32   57 o   3.7132   0.6516   0.1579   0.0481   0.1572   0.0710   0.1584   0.0653   3.6918   0.9552   3.7346   0.8865 -0.4280210E-01 1.303203 
1 1 1    8   32   58 o   1.9389   0.6142  -0.0179   0.0492  -0.0301   0.0730  -0.0077   0.0667   1.9135   0.8702   1.9643   0.8671 -0.5083823E-01 1.228474 
1 1 1    8   33    0 o   5.2059   2.3751   0.0604   0.7859   0.0604   0.7859   0.0604   0.7859   5.2059   3.3589   5.2059   3.3589 0.000000 0.000000 
1 1 1    8   33    1 o   28.678   1.0978   8.2809   0.6289   8.2876   0.9119   8.2748   0.8685   28.684   1.5895   28.671   1.5147 0.1262665E-01 2.195625 
1 1 1    8   33    2 o   40.260   0.7829   16.258   0.6300   16.018   0.8747   16.516   0.9083   39.953   1.0946   40.567   1.1196 -0.6135139 1.565757 
1 1 1    8   33    3 o   35.732   0.8822   12.829   0.6264   12.858   0.8400   12.792   0.9400   35.787   1.1737   35.677   1.3174 0.1102142 1.764425 
1 1 1    8   33    4 o   48.631   0.6884   23.715   0.6695   23.707   0.9381   23.723   0.9557   48.623   0.9646   48.638   0.9825 -0.1472855E-01 1.376876 
1 1 1    8   33    5 o   20.110   1.4020   4.1158   0.5583   4.2952   0.7495   3.8920   0.8370   20.624   1.8170   19.596   2.1356 1.028145 2.803969 
1 1 1    8   33    6 o   15.167   1.7769   2.3994   0.5201   1.9993   0.7392   2.7919   0.7320   13.746   2.7860   16.588   2.2064 -2.842681 3.553892 
1 1 1    8   33    7 o   17.135   1.5069   2.9772   0.5163   3.0381   0.7276   2.9155   0.7327   17.315   2.1012   16.955   2.1606 0.3595791 3.013861 
1 1 1    8   33    8 o   84.242   0.6097   71.130   1.0272   71.201   1.4487   71.059   1.4568   84.285   0.8594   84.199   0.8651 0.8533478E-01 1.219396 
1 1 1    8   33    9 o   31.970   0.8555   10.271   0.5467   10.690   0.7739   9.8538   0.7723   32.624   1.1862   31.316   1.2331 1.308025 1.711018 
1 1 1    8   33   10 o   8.0415   2.2292   0.3441   0.5338   0.0370   0.7234   0.7109   0.7907   6.9790   2.9659   9.1041   3.3288 -2.125151 4.458460 
1 1 1    8   33   11 o   28.236   1.0830   8.0207   0.6110   8.3588   0.8898   7.7191   0.8404   28.796   1.5450   27.676   1.5182 1.119965 2.166092 
1 1 1    8   33   12 o   47.784   0.7124   22.851   0.6795   21.911   0.9266   23.944   0.9994   46.727   0.9915   48.842   1.0231 -2.114361 1.424735 
1 1 1    8   33   13 o   9.7858   2.3650   0.9325   0.5580   1.0103   0.7724   0.8476   0.8070   10.026   3.3134   9.5459   3.3754 0.4799271 4.729913 
1 1 1    8   33   14 o   41.895   0.7207   17.625   0.6039   17.778   0.8586   17.476   0.8494   42.074   1.0203   41.716   1.0181 0.3583908 1.441409 
1 1 1    8   33   15 o   36.649   0.7699   13.487   0.5640   14.099   0.8120   12.918   0.7839   37.451   1.0841   35.847   1.0934 1.604401 1.539770 
1 1 1    8   33   16 o   19.747   1.2219   3.9528   0.4816   4.2924   0.6895   3.6292   0.6730   20.583   1.6750   18.911   1.7794 1.672737 2.443766 
1 1 1    8   33   17 o   40.778   0.7101   16.707   0.5790   17.004   0.8267   16.420   0.8112   41.134   1.0049   40.422   1.0035 0.7120514 1.420162 
1 1 1    8   33   18 o   21.489   1.0143   4.6627   0.4357   4.4432   0.6069   4.8960   0.6258   20.966   1.4472   22.012   1.4215 -1.046593 2.028594 
1 1 1    8   33   19 o   17.971   1.1648   3.2966   0.4162   3.5942   0.5777   2.9755   0.6000   18.837   1.5333   17.106   1.7539 1.731380 2.329632 
1 1 1    8   33   20 o   10.152   1.9185   1.1131   0.3969   1.1091   0.5504   1.1174   0.5728   10.134   2.6757   10.170   2.7502 -0.3525352E-01 3.837052 
1 1 1    8   33   21 o   36.692   0.6581   13.545   0.4827   13.968   0.6809   13.117   0.6844   37.273   0.9134   36.112   0.9476 1.161579 1.316158 
1 1 1    8   33   22 f   10.120   1.7841   1.1110   0.3602   1.0925   0.5139   1.1288   0.5049   10.033   2.5538   10.206   2.4920 -0.1730871 3.568176 
1 1 1    8   33   23 o   10.607   1.6381   1.2134   0.3378   1.2134   0.4834   1.2133   0.4724   10.601   2.3424   10.613   2.2906 -0.1151752E-01 3.276244 
1 1 1    8   33   24 o   12.584   1.4038   1.6671   0.3372   2.1065   0.4862   1.2598   0.4681   14.347   1.6944   10.821   2.2387 3.525634 2.807615 
1 1 1    8   33   25 o   24.838   0.6996   6.2247   0.3474   6.0766   0.4942   6.3693   0.4885   24.542   1.0068   25.134   0.9717 -0.5916576 1.399269 
1 1 1    8   33   26 o   16.720   0.9796   2.8519   0.3266   2.7673   0.4763   2.9269   0.4487   16.472   1.4457   16.967   1.3223 -0.4954948 1.959238 
1 1 1    8   33   27 o   25.104   0.6706   6.3680   0.3364   6.1991   0.4822   6.5282   0.4695   24.773   0.9732   25.435   0.9229 -0.6618862 1.341186 
1 1 1    8   33   28 f   6.4367   1.6738   0.3517   0.2886   0.5220   0.4192   0.1983   0.3979   7.1591   2.4410   5.7143   2.2908 1.444778 3.347565 
1 1 1    8   33   29 o   6.4093   1.6010   0.2809   0.2896   0.7250   0.4239  -0.1078   0.3965   8.1187   2.4260   4.7000   2.0897 3.418664 3.201911 
1 1 1    8   33   30 o   11.472   1.2277   1.3767   0.2803   1.3228   0.4117   1.4234   0.3828   11.235   1.8324   11.709   1.6344 -0.4743557 2.455447 
1 1 1    8   33   31 o   13.674   1.0300   1.9714   0.2743   1.5100   0.3951   2.4010   0.3812   12.037   1.6413   15.310   1.2450 -3.273439 2.060036 
1 1 1    8   33   32 o   5.3979   1.4532   0.2258   0.2233   0.0955   0.3191   0.3508   0.3126   4.8362   2.0076   5.9597   2.1016 -1.123556 2.906377 
1 1 1    8   33   33 f   13.318   0.8070   1.8180   0.2148   1.8920   0.3059   1.7459   0.3018   13.590   1.1255   13.046   1.1567 0.5443182 1.613900 
1 1 1    8   33   34 o   6.4362   1.3381   0.4439   0.1987   0.2072   0.2835   0.6725   0.2786   5.0842   1.9625   7.7883   1.8194 -2.704099 2.676116 
1 1 1    8   33   35 o   15.678   0.6603   2.5031   0.2050   2.5721   0.3146   2.4522   0.2702   15.843   0.9929   15.513   0.8707 0.3302717 1.320585 
1 1 1    8   33   36 o   10.145   0.8992   1.0818   0.1816   0.9762   0.2584   1.1848   0.2553   9.6277   1.3421   10.662   1.1971 -1.033856 1.798405 
1 1 1    8   33   37 o   13.799   0.6397   1.9553   0.1765   1.9713   0.2538   1.9403   0.2455   13.849   0.9164   13.749   0.8928 0.9987450E-01 1.279416 
1 1 1    8   33   38 o   4.6137   1.2827   0.1758   0.1732   0.1975   0.2280   0.1461   0.2663   4.6516   1.7694   4.5759   1.8575 0.7563305E-01 2.565406 
1 1 1    8   33   39 o   6.5266   1.1461   0.4914   0.1491   0.4711   0.2135   0.5108   0.2083   6.3765   1.6586   6.6766   1.5820 -0.3001785 2.292116 
1 1 1    8   33   40 o   4.1002   1.1420   0.1385   0.1383   0.1159   0.1990   0.1595   0.1922   3.9980   1.6129   4.2025   1.6173 -0.2044466 2.284071 
1 1 1    8   33   41 f   3.9961   1.1093   0.1297   0.1306   0.1900   0.1907   0.0766   0.1792   4.3493   1.6275   3.6429   1.5078 0.7063899 2.218578 
1 1 1    8   33   42 o   13.462   0.4631   1.8636   0.1236   1.8302   0.1867   1.8896   0.1648   13.329   0.7003   13.594   0.6062 -0.2645969 0.9261976 
1 1 1    8   33   43 o   3.5385   1.0014   0.0824   0.1118  -0.0029   0.1576   0.1688   0.1585   3.0456   1.3397   4.0313   1.4887 -0.9856651 2.002773 
1 1 1    8   33   44 o   3.0176   0.9323   0.0108   0.1064   0.0077   0.1494   0.0140   0.1517   2.9936   1.3107   3.0415   1.3262 -0.4793143E-01 1.864664 
1 1 1    8   33   45 o   10.183   0.4693   1.0773   0.0953   0.9735   0.1311   1.1935   0.1388   9.6550   0.6791   10.711   0.6478 -1.056031 0.9385074 
1 1 1    8   33   46 o   3.8939   0.9424   0.1800   0.0898   0.1329   0.1252   0.2299   0.1289   3.4935   1.3164   4.2943   1.3490 -0.8007317 1.884870 
1 1 1    8   33   47 o   6.0938   0.6928   0.4187   0.0821   0.3668   0.1138   0.4749   0.1185   5.6219   1.0512   6.5657   0.9027 -0.9438534 1.385591 
1 1 1    8   33   48 o   5.4402   0.7212   0.3388   0.0762   0.2634   0.1054   0.4212   0.1103   4.6890   1.1348   6.1914   0.8904 -1.502483 1.442389 
1 1 1    8   33   49 o   2.3537   0.7426  -0.0202   0.0727   0.0273   0.1016  -0.0701   0.1042   2.5888   1.1060   2.1186   0.9913 0.4702404 1.485244 
1 1 1    8   33   50 o   7.9307   0.4277   0.6569   0.0670   0.6526   0.0879   0.6627   0.1033   7.9278   0.5545   7.9336   0.6513 -0.5815983E-02 0.8553367 
1 1 1    8   33   51 o   6.2457   0.5350   0.4203   0.0659   0.4355   0.0874   0.4005   0.1002   6.4160   0.6812   6.0755   0.8250 0.3405371 1.069922 
1 1 1    8   33   52 o   2.7942   0.7707   0.0679   0.0628   0.0944   0.0902   0.0430   0.0875   3.0174   1.1211   2.5709   1.0578 0.4465010 1.541364 
1 1 1    8   33   53 o   2.0640   0.6631  -0.0306   0.0597  -0.0275   0.0853  -0.0336   0.0836   2.0906   0.9476   2.0373   0.9278 0.5329990E-01 1.326163 
1 1 1    8   33   54 o   2.2461   0.6565   0.0178   0.0500  -0.0212   0.0696   0.0595   0.0719   1.9161   0.8628   2.5760   0.9896 -0.6599530 1.312900 
1 1 1    8   33   55 o   5.2986   0.3976   0.2922   0.0420   0.3164   0.0596   0.2681   0.0593   5.5258   0.5393   5.0713   0.5845 0.4545207 0.7952929 
1 1 1    8   33   56 o   1.8190   0.5717  -0.0287   0.0439   0.0218   0.0630  -0.0764   0.0612   2.1438   0.8911   1.4941   0.7163 0.6496305 1.143339 
1 1 1    8   33   57 o   4.0600   0.5132   0.1851   0.0394   0.1297   0.0579   0.2330   0.0538   3.3873   0.8543   4.7326   0.5689 -1.345289 1.026407 
1 1 1    8   34    0 o   11.991   2.4809   1.7888   0.7299   1.7888   0.7299   1.7888   0.7299   11.991   3.5085   11.991   3.5085 0.000000 0.000000 
1 1 1    8   34    1 o   7.4505   2.0862   0.3258   0.4649   0.2028   0.6598   0.4470   0.6552   7.0975   2.9096   7.8036   2.9905 -0.7060976 4.172368 
1 1 1    8   34    2 o   35.201   0.8414   12.374   0.5842   12.991   0.9140   11.948   0.7597   35.924   1.2721   34.479   1.1017 1.444855 1.682811 
1 1 1    8   34    3 o   38.455   0.7203   14.851   0.5540   14.814   0.7793   14.890   0.7876   38.406   1.0145   38.504   1.0228 -0.9761429E-01 1.440616 
1 1 1    8   34    4 o   23.244   1.0514   5.4671   0.4870   5.9962   0.6883   4.9368   0.6892   24.384   1.4113   22.105   1.5588 2.279076 2.102829 
1 1 1    8   34    5 o   40.764   0.6830   16.683   0.5568   16.976   0.7916   16.396   0.7834   41.120   0.9626   40.409   0.9693 0.7105865 1.366058 
1 1 1    8   34    6 o   29.180   0.8620   8.5739   0.5022   8.6238   0.6916   8.5183   0.7304   29.275   1.1813   29.084   1.2557 0.1913300 1.724030 
1 1 1    8   34    7 o   31.601   0.7862   10.042   0.4969   10.109   0.7054   9.9764   0.7000   31.705   1.1125   31.496   1.1112 0.2085915 1.572397 
1 1 1    8   34    8 o   26.152   0.9074   6.8921   0.4746   6.8998   0.6709   6.8844   0.6716   26.166   1.2819   26.137   1.2847 0.2967453E-01 1.814888 
1 1 1    8   34    9 o   21.448   1.0463   4.6481   0.4488   4.5598   0.6308   4.7386   0.6386   21.241   1.4849   21.655   1.4745 -0.4139366 2.092667 
1 1 1    8   34   10 o   11.904   1.7944   1.5146   0.4257   2.0528   0.6035   0.9818   0.6005   14.169   2.1296   9.6392   2.8888 4.529648 3.588882 
1 1 1    8   34   11 o   23.030   0.9615   5.3593   0.4421   5.7256   0.6260   4.9948   0.6245   23.823   1.3139   22.237   1.4042 1.586061 1.923033 
1 1 1    8   34   12 o   22.724   0.9540   5.2094   0.4328   4.7900   0.6031   5.6546   0.6214   21.776   1.3849   23.672   1.3125 -1.895897 1.908043 
1 1 1    8   34   13 o   28.154   0.7891   7.9778   0.4439   8.4613   0.6345   7.5143   0.6212   28.992   1.0943   27.315   1.1372 1.677570 1.578195 
1 1 1    8   34   14 o   21.051   1.0916   4.5602   0.4525   5.1199   0.6163   3.9056   0.6665   22.505   1.3693   19.598   1.7005 2.906397 2.183256 
1 1 1    8   34   15 o   41.421   0.6411   17.226   0.5303   16.925   0.7270   17.568   0.7752   41.040   0.8857   41.803   0.9272 -0.7629700 1.282230 
1 1 1    8   34   16 o   35.019   0.6967   12.332   0.4874   12.134   0.6712   12.553   0.7089   34.726   0.9665   35.312   1.0037 -0.5853233 1.393397 
1 1 1    8   34   17 o   35.531   0.7096   12.712   0.5040   12.781   0.7264   12.649   0.6997   35.619   1.0197   35.443   0.9871 0.1758385 1.419264 
1 1 1    8   34   18 o   28.521   0.8276   8.2548   0.4677   8.5185   0.6262   7.9221   0.7032   29.060   1.0774   27.981   1.2567 1.079275 1.655272 
1 1 1    8   34   19 o   32.343   0.6660   10.540   0.4303   10.410   0.6211   10.659   0.5968   32.145   0.9661   32.540   0.9170 -0.3949966 1.331999 
1 1 1    8   34   20 o   15.132   1.2346   2.3534   0.3728   2.2117   0.5331   2.4890   0.5215   14.670   1.8169   15.595   1.6722 -0.9247236 2.469249 
1 1 1    8   34   21 o   7.5334   1.8750   0.5501   0.3502   0.4995   0.5325   0.5887   0.4648   7.4388   2.7305   7.6280   2.5703 -0.1891613 3.749992 
1 1 1    8   34   22 o   14.784   1.1999   2.2261   0.3509   2.3782   0.5445   2.1181   0.4589   15.189   1.7925   14.379   1.5956 0.8099546 2.399793 
1 1 1    8   34   23 o   10.604   1.5701   1.2268   0.3227   1.3895   0.4546   1.0615   0.4582   11.375   2.0751   9.8335   2.3568 1.541664 3.140153 
1 1 1    8   34   24 o   22.704   0.7459   5.2165   0.3385   5.4162   0.4880   5.0311   0.4700   23.123   1.0552   22.286   1.0545 0.8370590 1.491773 
1 1 1    8   34   25 o   18.090   0.9313   3.3603   0.3345   3.8192   0.4732   2.9020   0.4728   19.358   1.2223   16.823   1.4054 2.534801 1.862589 
1 1 1    8   34   26 f   13.593   1.1353   1.9169   0.3080   2.0393   0.4330   1.7917   0.4382   14.052   1.5407   13.135   1.6680 0.9165564 2.270667 
1 1 1    8   34   27 o   21.937   0.7409   4.8832   0.3247   4.5813   0.4507   5.2091   0.4682   21.228   1.0615   22.645   1.0338 -1.417479 1.481769 
1 1 1    8   34   28 o   27.377   0.5072   7.5525   0.2776   7.7173   0.3998   7.3992   0.3856   27.663   0.7227   27.091   0.7118 0.5727539 1.014332 
1 1 1    8   34   29 o   6.4586   1.4915   0.4406   0.2237   0.5237   0.3187   0.3598   0.3141   6.9116   2.1112   6.0056   2.1075 0.9060392 2.983043 
1 1 1    8   34   30 o   13.517   0.7928   1.8720   0.2141   1.7487   0.3005   1.9991   0.3050   13.057   1.1508   13.978   1.0909 -0.9213419 1.585691 
1 1 1    8   34   31 o   6.9593   1.3909   0.5406   0.2023   0.5103   0.2885   0.5699   0.2838   6.7769   1.9958   7.1417   1.9378 -0.3648443 2.781802 
1 1 1    8   34   32 o   11.040   0.8981   1.2671   0.1982   1.3216   0.2821   1.2140   0.2785   11.280   1.2503   10.799   1.2895 0.4814157 1.796187 
1 1 1    8   34   33 o   20.662   0.4865   4.3167   0.2007   4.5347   0.2936   4.1254   0.2751   21.148   0.6941   20.176   0.6817 0.9720478 0.9729120 
1 1 1    8   34   34 o   4.1765   1.2496   0.0536   0.1825  -0.0379   0.2788   0.1222   0.2414   3.9815   1.7634   4.3715   1.7709 -0.3899794 2.499141 
1 1 1    8   34   35 o   7.1959   1.1724   0.5872   0.1655   0.6374   0.2383   0.5403   0.2301   7.5098   1.6322   6.8819   1.6835 0.6279387 2.344798 
1 1 1    8   34   36 o   10.303   0.8174   1.1272   0.1671   1.0192   0.2431   1.2240   0.2301   9.7906   1.2414   10.815   1.0636 -1.024765 1.634751 
1 1 1    8   34   37 o   5.5387   1.2735   0.3616   0.1665   0.4382   0.2144   0.2451   0.2644   6.1133   1.6956   4.9641   1.9004 1.149157 2.546905 
1 1 1    8   34   38 o   6.4825   1.0926   0.4882   0.1398   0.4915   0.1960   0.4848   0.1995   6.5140   1.5290   6.4509   1.5612 0.6310034E-01 2.185275 
1 1 1    8   34   39 o   16.704   0.4152   2.8465   0.1387   2.8139   0.1979   2.8781   0.1944   16.605   0.5958   16.803   0.5785 -0.1979561 0.8304676 
1 1 1    8   34   40 o   3.7067   1.0409   0.0994   0.1192   0.0174   0.1685   0.1814   0.1685   3.2416   1.4056   4.1718   1.5356 -0.9301996 2.081773 
1 1 1    8   34   41 o   4.6503   1.0795   0.2544   0.1158   0.2551   0.1680   0.2539   0.1599   4.6552   1.5455   4.6454   1.5075 0.9735107E-02 2.158949 
1 1 1    8   34   42 o   7.4459   0.7050   0.5974   0.1044   0.5150   0.1426   0.6924   0.1532   6.8724   1.0374   8.0194   0.9550 -1.147004 1.410021 
1 1 1    8   34   43 o   3.1463   0.9466   0.0411   0.1053   0.1059   0.1580  -0.0107   0.1412   3.5040   1.4279   2.7885   1.2431 0.7154889 1.893181 
1 1 1    8   34   44 o   3.6306   0.9511   0.1470   0.0923   0.1108   0.1251   0.1901   0.1367   3.3203   1.2990   3.9409   1.3895 -0.6205873 1.902104 
1 1 1    8   34   45 o   8.3813   0.5108   0.7474   0.0841   0.5798   0.1156   0.9355   0.1225   7.3355   0.7882   9.4272   0.6498 -2.091729 1.021533 
1 1 1    8   34   46 o   4.3053   0.8808   0.2322   0.0827   0.2827   0.1124   0.1729   0.1219   4.8352   1.1729   3.7755   1.3143 1.059671 1.761503 
1 1 1    8   34   47 o   5.4120   0.7013   0.3360   0.0734   0.3972   0.1030   0.2729   0.1047   6.0339   0.8538   4.7901   1.1128 1.243836 1.402571 
1 1 1    8   34   48 o   2.4743   0.7449   0.0238   0.0648   0.0343   0.0912   0.0129   0.0922   2.5403   1.0649   2.4082   1.0420 0.1321123 1.489851 
1 1 1    8   34   49 o   4.3431   0.7038   0.2188   0.0599   0.2286   0.0844   0.2089   0.0851   4.4552   0.9738   4.2311   1.0163 0.2241268 1.407594 
1 1 1    8   34   50 o   5.8591   0.4623   0.3607   0.0539   0.3150   0.0744   0.4111   0.0782   5.4567   0.6821   6.2615   0.6242 -0.8048544 0.9246358 
1 1 1    8   34   51 o   2.3294   0.6851   0.0276   0.0530   0.0389   0.0740   0.0157   0.0760   2.4100   0.9790   2.2487   0.9586 0.1612785 1.370164 
1 1 1    8   34   52 o   1.9174   0.6197  -0.0349   0.0532  -0.0269   0.0741  -0.0435   0.0765   1.9464   0.8827   1.8884   0.8702 0.5795109E-01 1.239496 
1 1 1    8   34   53 o   2.5541   0.7022   0.0562   0.0515   0.0544   0.0723   0.0581   0.0735   2.5323   0.9882   2.5759   0.9980 -0.4359722E-01 1.404478 
1 1 1    8   34   54 o   2.9935   0.6712   0.0993   0.0464   0.0688   0.0660   0.1291   0.0652   2.6316   0.9619   3.3554   0.9363 -0.7238505 1.342340 
1 1 1    8   34   55 o   2.4058   0.6514   0.0482   0.0445   0.0287   0.0620   0.0690   0.0639   2.1915   0.8940   2.6201   0.9476 -0.4285824 1.302812 
1 1 1    8   35    0 o   4.8571   2.1114   0.2265   0.5488   0.2265   0.5488   0.2265   0.5488   4.8571   2.9859   4.8571   2.9859 0.000000 0.000000 
1 1 1    8   35    1 o   5.6392   1.7574  -0.2586   0.4094  -0.7363   0.5958   0.1687   0.5636   4.7579   2.2698   6.5205   2.6837 -1.762534 3.514859 
1 1 1    8   35    2 o   26.576   0.8043   7.1175   0.4275   7.1357   0.6015   7.0989   0.6076   26.612   1.1302   26.541   1.1446 0.7122612E-01 1.608542 
1 1 1    8   35    3 o   41.226   0.6532   17.085   0.5333   17.063   0.8127   17.102   0.7067   41.187   0.9866   41.264   0.8563 -0.7689285E-01 1.306414 
1 1 1    8   35    4 o   22.289   0.9685   5.0108   0.4310   4.7980   0.5886   5.2569   0.6328   21.783   1.3511   22.794   1.3880 -1.011003 1.937000 
1 1 1    8   35    5 o   26.523   0.7875   7.0910   0.4175   7.3864   0.5911   6.7970   0.5898   27.078   1.0915   25.967   1.1356 1.110586 1.575082 
1 1 1    8   35    6 o   9.8472   1.9035   1.0479   0.3857   1.0833   0.5452   1.0125   0.5458   10.005   2.6730   9.6890   2.7109 0.3164310 3.807065 
1 1 1    8   35    7 o   22.318   0.8900   5.0348   0.3971   5.1084   0.5553   4.9577   0.5681   22.490   1.2344   22.147   1.2825 0.3427582 1.780092 
1 1 1    8   35    8 o   34.762   0.6341   12.149   0.4408   12.451   0.6260   11.851   0.6209   35.192   0.8894   34.331   0.9042 0.8613281 1.268289 
1 1 1    8   35    9 o   21.811   0.8824   4.8131   0.3846   4.6631   0.5495   4.9571   0.5385   21.472   1.2795   22.151   1.2154 -0.6787186 1.764793 
1 1 1    8   35   10 o   18.194   1.0297   3.3677   0.3735   3.0634   0.5285   3.6713   0.5278   17.358   1.5224   19.029   1.3869 -1.671028 2.059398 
1 1 1    8   35   11 o   30.145   0.6681   9.1556   0.4024   8.8963   0.5763   9.4022   0.5621   29.723   0.9695   30.567   0.9194 -0.8440189 1.336171 
1 1 1    8   35   12 f   6.9784   1.8293   0.3779   0.3522   0.1295   0.4954   0.6318   0.5009   6.0349   2.5030   7.9220   2.6683 -1.887115 3.658522 
1 1 1    8   35   13 o   5.2728   1.6256  -0.1411   0.3361   0.1645   0.4793  -0.4370   0.4715   6.0601   2.4813   4.4856   2.1008 1.574548 3.251213 
1 1 1    8   35   14 o   10.493   1.6379   1.1945   0.3356   1.3680   0.4747   1.0213   0.4744   11.304   2.1774   9.6821   2.4475 1.621533 3.275837 
1 1 1    8   35   15 o   6.0602   1.7267   0.2000   0.3221   0.1374   0.4522   0.2645   0.4590   5.8245   2.4017   6.2960   2.4816 -0.4715400 3.453418 
1 1 1    8   35   16 o   15.276   1.0489   2.3788   0.3192   2.6699   0.4595   2.1073   0.4438   16.192   1.4189   14.361   1.5452 1.831030 2.097836 
1 1 1    8   35   17 f   16.275   0.9919   2.6990   0.3224   2.7072   0.4689   2.6917   0.4441   16.291   1.4391   16.260   1.3655 0.3086472E-01 1.983843 
1 1 1    8   35   18 o   20.725   0.7996   4.3461   0.3311   4.5013   0.4807   4.2061   0.4568   21.074   1.1406   20.376   1.1209 0.6981754 1.599203 
1 1 1    8   35   19 o   29.770   0.6877   8.9565   0.4094   8.8902   0.5747   9.0249   0.5834   29.659   0.9688   29.881   0.9763 -0.2215481 1.375392 
1 1 1    8   35   20 o   21.467   0.8696   4.7076   0.3708   4.8247   0.5003   4.5648   0.5525   21.789   1.1480   21.144   1.3065 0.6447468 1.739229 
1 1 1    8   35   21 o   27.031   0.7470   7.3945   0.4032   6.8410   0.5555   8.0106   0.5861   25.960   1.0698   28.102   1.0428 -2.142017 1.493955 
1 1 1    8   35   22 o   10.900   1.6555   1.3065   0.3487   1.1733   0.4670   1.4746   0.5244   10.270   2.3269   11.530   2.3556 -1.260385 3.311043 
1 1 1    8   35   23 o   12.089   1.2413   1.5316   0.2988   1.3740   0.4225   1.6894   0.4227   11.437   1.8469   12.741   1.6589 -1.304473 2.482565 
1 1 1    8   35   24 o   8.6295   1.5269   0.8339   0.2636   0.7412   0.3841   0.9164   0.3625   8.1451   2.2725   9.1139   2.0400 -0.9687338 3.053849 
1 1 1    8   35   25 o   14.418   0.9268   2.1457   0.2666   2.0489   0.3850   2.2348   0.3694   14.087   1.3666   14.749   1.2523 -0.6622486 1.853571 
1 1 1    8   35   26 f   10.380   1.2380   1.1662   0.2479   0.9966   0.3576   1.3232   0.3439   9.5018   1.9487   11.258   1.5275 -1.756486 2.476021 
1 1 1    8   35   27 o   10.050   1.1576   1.0631   0.2323   1.0985   0.3399   1.0320   0.3183   10.198   1.6664   9.9028   1.6073 0.2951870 2.315268 
1 1 1    8   35   28 o   17.966   0.6527   3.2832   0.2343   3.4346   0.3407   3.1473   0.3228   18.356   0.9279   17.575   0.9182 0.7811203 1.305422 
1 1 1    8   35   29 o   11.248   0.9462   1.3202   0.2125   1.2304   0.2928   1.4203   0.3090   10.840   1.3504   11.656   1.3256 -0.8163118 1.892336 
1 1 1    8   35   30 o   12.530   0.8150   1.6305   0.2041   1.5946   0.2841   1.6688   0.2936   12.390   1.1463   12.670   1.1587 -0.2800398 1.629902 
1 1 1    8   35   31 o   9.9172   0.9910   1.0522   0.1947   1.1982   0.2741   0.9034   0.2768   10.664   1.2850   9.1708   1.5091 1.492798 1.982085 
1 1 1    8   35   32 o   7.7173   1.2430   0.6826   0.1879   0.6329   0.2628   0.7347   0.2689   7.4069   1.7909   8.0277   1.7244 -0.6207638 2.486073 
1 1 1    8   35   33 o   12.441   0.7255   1.6112   0.1796   1.6396   0.2690   1.5885   0.2411   12.515   1.0747   12.367   0.9749 0.1477909 1.451009 
1 1 1    8   35   34 o   5.1130   1.2483   0.2890   0.1554   0.2651   0.2155   0.3149   0.2244   4.9473   1.7447   5.2788   1.7860 -0.3314705 2.496699 
1 1 1    8   35   35 o   4.8512   1.2421   0.2469   0.1567   0.3219   0.2291   0.1809   0.2148   5.2871   1.8044   4.4152   1.7076 0.8718905 2.484261 
1 1 1    8   35   36 f   3.5792   1.1120   0.0053   0.1492  -0.0119   0.1897   0.0333   0.2417   3.3096   1.4616   3.8487   1.6763 -0.5391564 2.223973 
1 1 1    8   35   37 o   9.9458   0.6446   1.0402   0.1281   1.0596   0.1795   1.0199   0.1830   10.051   0.8928   9.8410   0.9299 0.2096319 1.289129 
1 1 1    8   35   38 o   7.1080   0.9275   0.5783   0.1274   0.6582   0.1749   0.4879   0.1860   7.7890   1.1225   6.4270   1.4769 1.362014 1.855096 
1 1 1    8   35   39 o   4.2524   1.0621   0.2053   0.1130   0.2105   0.1600   0.2003   0.1595   4.2890   1.5043   4.2159   1.4997 0.7301378E-01 2.124163 
1 1 1    8   35   40 o   2.6922   0.8645  -0.0480   0.1021  -0.0922   0.1437  -0.0030   0.1450   2.5045   1.1689   2.8799   1.2741 -0.3753989 1.729052 
1 1 1    8   35   41 o   7.3202   0.6518   0.5847   0.0951   0.5290   0.1335   0.6421   0.1355   6.9386   0.9622   7.7019   0.8795 -0.7632389 1.303593 
1 1 1    8   35   42 o   3.8018   0.9295   0.1736   0.0884   0.2250   0.1238   0.1203   0.1262   4.2294   1.3210   3.3743   1.3079 0.8550680 1.858967 
1 1 1    8   35   43 o   4.9013   0.8524   0.2977   0.0854   0.2078   0.1225   0.3826   0.1191   4.0792   1.3192   5.7235   1.0798 -1.644222 1.704780 
1 1 1    8   35   44 o   3.4298   0.8733   0.1336   0.0773   0.1574   0.1077   0.1081   0.1112   3.6354   1.2370   3.2242   1.2330 0.4112570 1.746535 
1 1 1    8   35   45 o   2.9648   0.8209   0.0783   0.0715   0.0473   0.0988   0.1124   0.1037   2.6984   1.1184   3.2311   1.2021 -0.5326412 1.641840 
1 1 1    8   35   46 f   3.6982   0.8128   0.1616   0.0668   0.1364   0.0914   0.1904   0.0977   3.4232   1.1399   3.9732   1.1588 -0.5500343 1.625501 
1 1 1    8   35   47 o   2.3612   0.7237   0.0096   0.0634   0.0228   0.0883  -0.0044   0.0910   2.4328   1.0352   2.2896   1.0115 0.1432042 1.447312 
1 1 1    8   35   48 o   5.3204   0.5378   0.3016   0.0570   0.2791   0.0769   0.3289   0.0850   5.1057   0.7534   5.5351   0.7677 -0.4293432 1.075680 
1 1 1    8   35   49 o   2.4796   0.7013   0.0402   0.0547   0.0778   0.0761   0.0002   0.0785   2.7859   1.0310   2.1733   0.9510 0.6125963 1.402628 
1 1 1    8   35   50 f   5.1110   0.4782   0.2769   0.0487   0.2874   0.0668   0.2650   0.0711   5.2293   0.6389   4.9927   0.7116 0.2365408 0.9563382 
1 1 1    8   35   51 o   4.1426   0.5851   0.1909   0.0467   0.1696   0.0644   0.2145   0.0679   3.8812   0.8531   4.4039   0.8009 -0.5226183 1.170141 
1 1 1    8   35   52 o   2.3036   0.6414   0.0258   0.0464  -0.0201   0.0626   0.0816   0.0691   1.8199   0.8190   2.7874   0.9874 -0.9675243 1.282813 
1 1 1    8   35   53 o   2.6879   0.6480   0.0769   0.0417   0.0743   0.0571   0.0798   0.0610   2.6455   0.9012   2.7303   0.9314 -0.8487320E-01 1.296035 
1 1 1    8   36    0 o   29.540   0.6749   8.7867   0.5626   8.7867   0.5626   8.7867   0.5626   29.540   0.9545   29.540   0.9545 0.000000 0.000000 
1 1 1    8   36    1 o   21.147   0.8360   4.5172   0.3523   5.0634   0.5094   4.0162   0.4878   22.379   1.1380   19.914   1.2248 2.465084 1.671912 
1 1 1    8   36    2 o   23.783   0.7746   5.7141   0.3684   5.7578   0.5221   5.6707   0.5200   23.874   1.0934   23.692   1.0974 0.1822662 1.549159 
1 1 1    8   36    3 o   32.177   0.6133   10.415   0.3945   10.895   0.5641   9.9562   0.5518   32.904   0.8572   31.450   0.8772 1.453903 1.226517 
1 1 1    8   36    4 o   34.171   0.6419   11.735   0.4308   11.891   0.6784   11.630   0.5576   34.339   0.9878   34.003   0.8199 0.3356934 1.283759 
1 1 1    8   36    5 o   31.001   0.6425   9.6805   0.3974   9.6855   0.5441   9.6749   0.5819   31.017   0.8771   30.985   0.9391 0.3209114E-01 1.285000 
1 1 1    8   36    6 o   13.505   1.2325   1.8740   0.3325   1.9813   0.4720   1.7683   0.4686   13.898   1.6982   13.112   1.7867 0.7857952 2.465027 
1 1 1    8   36    7 o   6.5502   1.7406   0.3130   0.3248   0.5651   0.4547   0.0504   0.4641   7.4966   2.5421   5.6037   2.3783 1.892882 3.481176 
1 1 1    8   36    8 o   19.863   0.8620   4.0045   0.3421   4.1394   0.4781   3.8631   0.4896   20.214   1.1826   19.512   1.2546 0.7021027 1.724100 
1 1 1    8   36    9 o   22.123   0.7864   4.9537   0.3477   5.1744   0.4935   4.7360   0.4901   22.618   1.0910   21.629   1.1329 0.9888477 1.572809 
1 1 1    8   36   10 o   10.066   1.6104   1.1053   0.3178   1.2833   0.4524   0.9320   0.4465   10.911   2.1496   9.2207   2.3986 1.690447 3.220827 
1 1 1    8   36   11 o   19.545   0.8349   3.8741   0.3252   4.3300   0.4673   3.4461   0.4528   20.671   1.1303   18.418   1.2291 2.252417 1.669836 
1 1 1    8   36   12 o   9.1168   1.6229   0.9011   0.3092   1.3027   0.4469   0.5323   0.4283   10.986   2.1091   7.2473   2.4672 3.739153 3.245870 
1 1 1    8   36   13 o   9.5326   1.6264   1.0164   0.3163   0.6461   0.4544   1.3647   0.4406   7.8035   2.5413   11.262   2.0306 -3.458139 3.252891 
1 1 1    8   36   14 o   31.661   0.5948   10.112   0.3759   10.114   0.5486   10.109   0.5162   31.656   0.8665   31.665   0.8151 -0.9351730E-02 1.189602 
1 1 1    8   36   15 o   20.007   0.8277   4.0728   0.3307   4.0999   0.4814   4.0486   0.4551   20.061   1.1999   19.953   1.1406 0.1084194 1.655465 
1 1 1    8   36   16 o   5.0605   1.5699  -0.0945   0.3121   0.1062   0.4440  -0.2904   0.4386   5.6013   2.3492   4.5198   2.0833 1.081469 3.139856 
1 1 1    8   36   17 o   17.210   0.9334   3.0359   0.3211   3.0047   0.4605   3.0653   0.4480   17.117   1.3451   17.304   1.2944 -0.1876431 1.866760 
1 1 1    8   36   18 o   12.865   1.2059   1.7273   0.3091   1.9211   0.4416   1.5413   0.4327   13.598   1.6239   12.133   1.7831 1.464769 2.411714 
1 1 1    8   36   19 o   17.776   0.8647   3.2327   0.3070   3.0156   0.4293   3.4601   0.4394   17.156   1.2510   18.397   1.1941 -1.240570 1.729468 
1 1 1    8   36   20 o   28.823   0.5094   8.3833   0.2935   8.7104   0.4150   8.0561   0.4150   29.390   0.7060   28.255   0.7344 1.135050 1.018734 
1 1 1    8   36   21 o   9.5946   1.3139   1.0023   0.2457   0.7777   0.3457   1.2315   0.3492   8.3427   2.0773   10.847   1.6095 -2.503834 2.627890 
1 1 1    8   36   22 f   5.4433   1.4390   0.2169   0.2289  -0.0378   0.3335   0.4437   0.3146   4.4454   1.9523   6.4413   2.1147 -1.995918 2.878041 
1 1 1    8   36   23 o   20.588   0.5891   4.2961   0.2425   4.4924   0.3472   4.1093   0.3387   21.049   0.8246   20.126   0.8416 0.9230995 1.178238 
1 1 1    8   36   24 o   7.9132   1.4765   0.7020   0.2436   0.4846   0.3349   0.9464   0.3551   6.6469   2.1818   9.1796   1.9900 -2.532644 2.953048 
1 1 1    8   36   25 o   12.989   0.9466   1.7921   0.2414   2.0405   0.3293   1.5036   0.3549   14.044   1.1723   11.935   1.4867 2.109182 1.893257 
1 1 1    8   36   26 o   12.380   0.9477   1.6067   0.2328   1.5772   0.3096   1.6450   0.3532   12.284   1.2601   12.475   1.4158 -0.1907721 1.895356 
1 1 1    8   36   27 o   5.5510   1.4011   0.3205   0.1976   0.3653   0.2736   0.2718   0.2856   5.7867   1.9719   5.3153   1.9911 0.4713645 2.802296 
1 1 1    8   36   28 o   3.9655   1.2248  -0.0342   0.1893  -0.1737   0.2663   0.1083   0.2691   3.4729   1.6093   4.4580   1.8467 -0.9850755 2.449511 
1 1 1    8   36   29 o   5.1805   1.2830   0.2320   0.1842  -0.0107   0.2567   0.4892   0.2643   3.8927   1.7112   6.4683   1.9120 -2.575632 2.565948 
1 1 1    8   36   30 o   10.865   0.8435   1.2589   0.1818   1.1566   0.2668   1.3475   0.2484   10.403   1.2824   11.327   1.0963 -0.9242554 1.687088 
1 1 1    8   36   31 o   18.968   0.4691   3.6686   0.1776   3.7144   0.2598   3.6283   0.2435   19.069   0.6811   18.867   0.6453 0.2019749 0.9382477 
1 1 1    8   36   32 o   5.2372   1.2772   0.2783   0.1657   0.4774   0.2632   0.1477   0.2132   6.2443   1.9210   4.2301   1.6837 2.014212 2.554448 
1 1 1    8   36   33 o   5.6037   1.1854   0.3756   0.1450   0.3108   0.2103   0.4344   0.2003   5.1601   1.7287   6.0473   1.6223 -0.8872409 2.370706 
1 1 1    8   36   34 o   8.4587   0.8520   0.7824   0.1430   0.6883   0.2040   0.8735   0.2007   7.9056   1.2899   9.0119   1.1134 -1.106241 1.703963 
1 1 1    8   36   35 o   4.2189   1.1717   0.1684   0.1402   0.1678   0.1735   0.1694   0.2381   4.0892   1.5472   4.3487   1.7600 -0.2594810 2.343417 
1 1 1    8   36   36 o   3.2022   0.9917   0.0117   0.1203   0.0072   0.1612   0.0174   0.1808   3.1050   1.3606   3.2994   1.4433 -0.1944027 1.983485 
1 1 1    8   36   37 o   3.5728   1.0123   0.0892   0.1120   0.0122   0.1472   0.1948   0.1724   2.9811   1.3032   4.1645   1.5495 -1.183392 2.024690 
1 1 1    8   36   38 o   2.8465   0.8942  -0.0047   0.1024   0.0230   0.1385  -0.0380   0.1520   2.9274   1.2718   2.7656   1.2572 0.1617942 1.788302 
1 1 1    8   36   39 o   4.8021   0.9131   0.2798   0.0941   0.1744   0.1279   0.4043   0.1389   3.8172   1.3442   5.7870   1.2363 -1.969772 1.826285 
1 1 1    8   36   40 o   10.083   0.4228   1.0521   0.0846   0.8922   0.1143   1.2462   0.1259   9.2272   0.6195   10.940   0.5757 -1.712341 0.8456455 
1 1 1    8   36   41 f   5.9687   0.6933   0.4031   0.0808   0.4154   0.1120   0.3898   0.1167   6.1339   0.9133   5.8035   1.0432 0.3304133 1.386521 
1 1 1    8   36   42 o   3.9593   0.8797   0.1919   0.0782   0.2168   0.1104   0.1668   0.1107   4.1970   1.2339   3.7216   1.2543 0.4753344 1.759496 
1 1 1    8   36   43 o   2.5845   0.7855   0.0230   0.0734   0.0374   0.1020   0.0076   0.1056   2.6574   1.1207   2.5116   1.1009 0.1457915 1.570964 
1 1 1    8   36   44 o   3.2936   0.8373   0.1211   0.0704   0.1228   0.1029   0.1195   0.0965   3.3177   1.2018   3.2695   1.1662 0.4817295E-01 1.674594 
1 1 1    8   36   45 o   3.6898   0.7603   0.1613   0.0606   0.1924   0.0840   0.1276   0.0876   4.0498   1.0331   3.3297   1.1158 0.7201240 1.520600 
1 1 1    8   36   46 o   5.7575   0.4805   0.3506   0.0553   0.3415   0.0779   0.3598   0.0785   5.6793   0.6862   5.8357   0.6728 -0.1564665 0.9610067 
1 1 1    8   36   47 o   2.3439   0.6730  -0.0059   0.0573  -0.1025   0.0797   0.0976   0.0825   1.6745   0.8063   3.0133   1.0778 -1.338761 1.345977 
1 1 1    8   36   48 o   3.0748   0.7207   0.1055   0.0520   0.1228   0.0743   0.0888   0.0728   3.2676   1.0240   2.8820   1.0146 0.3856344 1.441460 
1 1 1    8   36   49 o   2.8538   0.6572   0.0826   0.0468   0.0298   0.0653   0.1382   0.0670   2.2402   0.9164   3.4674   0.9422 -1.227183 1.314336 
1 1 1    8   36   50 o   3.0418   0.6511   0.1046   0.0431   0.1116   0.0598   0.0971   0.0621   3.1366   0.9035   2.9470   0.9378 0.1895807 1.302262 
1 1 1    8   36   51 o   2.3599   0.5766   0.0394   0.0399   0.1052   0.0553  -0.0317   0.0575   3.0547   0.8656   1.6652   0.7620 1.389523 1.153195 
1 1 1    8   37    0 o   2.8577   1.4165  -0.3411   0.4073  -0.3411   0.4073  -0.3411   0.4073   2.8577   2.0033   2.8577   2.0033 0.000000 0.000000 
1 1 1    8   37    1 o   23.689   0.6810   5.6728   0.3224   5.3915   0.4491   5.9720   0.4632   23.081   0.9728   24.297   0.9531 -1.216539 1.361917 
1 1 1    8   37    2 o   21.373   0.7855   4.6293   0.3354   4.9430   0.4873   4.3470   0.4623   22.061   1.1044   20.685   1.1174 1.376587 1.571032 
1 1 1    8   37    3 o   6.0845   1.6708   0.2475   0.3002   0.0586   0.4179   0.4490   0.4316   5.3213   2.2575   6.8477   2.4637 -1.526369 3.341620 
1 1 1    8   37    4 o   11.683   1.2407   1.4183   0.2898   1.3671   0.4025   1.4735   0.4175   11.464   1.7555   11.902   1.7538 -0.4382000 2.481447 
1 1 1    8   37    5 o   13.139   1.3189   1.7263   0.3277   2.4871   0.5328   1.2632   0.4157   15.470   1.7221   10.809   1.9982 4.661489 2.637844 
1 1 1    8   37    6 o   7.2309   1.6528   0.5189   0.2910   0.8260   0.4162   0.2252   0.4070   8.6244   2.3494   5.8373   2.3254 2.787133 3.305601 
1 1 1    8   37    7 o   14.273   1.0431   2.0967   0.2976   2.1326   0.4289   2.0634   0.4133   14.387   1.4908   14.160   1.4594 0.2266397 2.086211 
1 1 1    8   37    8 o   18.374   0.8761   3.4534   0.3207   3.5150   0.4369   3.3816   0.4721   18.570   1.1763   18.177   1.2986 0.3931999 1.752169 
1 1 1    8   37    9 o   9.0961   1.6474   0.9220   0.3005   0.9467   0.4418   0.9008   0.4098   9.1955   2.3834   8.9967   2.2748 0.1988106 3.294738 
1 1 1    8   37   10 o   19.960   0.7805   4.0466   0.3109   4.4514   0.4497   3.6762   0.4302   20.924   1.0746   18.997   1.1323 1.926472 1.561063 
1 1 1    8   37   11 o   9.0796   1.6171   0.9127   0.2975   0.6941   0.4084   1.1599   0.4343   7.9206   2.3841   10.239   2.1854 -2.318002 3.234178 
1 1 1    8   37   12 o   6.1534   1.7302   0.2636   0.3215   0.1646   0.4636   0.3554   0.4463   5.8520   2.4239   6.4548   2.4696 -0.6028137 3.460389 
1 1 1    8   37   13 o   7.6197   1.5289   0.5560   0.2981   1.1633   0.4228  -0.0444   0.4204   10.251   2.1328   4.9881   2.1913 5.263186 3.057889 
1 1 1    8   37   14 o   9.9913   1.4884   1.1084   0.2881   1.0307   0.4094   1.1846   0.4056   9.6026   2.1809   10.380   2.0260 -0.7773495 2.976788 
1 1 1    8   37   15 o   9.4801   1.4462   1.0005   0.2665   0.9031   0.3815   1.0935   0.3726   8.9734   2.1504   9.9867   1.9345 -1.013367 2.892489 
1 1 1    8   37   16 o   9.2167   1.3600   0.9349   0.2427   1.0339   0.3499   0.8431   0.3371   9.7198   1.8663   8.7136   1.9788 1.006242 2.720016 
1 1 1    8   37   17 o   20.780   0.5764   4.3741   0.2395   4.5187   0.3405   4.2326   0.3369   21.123   0.8061   20.438   0.8242 0.6856384 1.152871 
1 1 1    8   37   18 o   9.0789   1.2298   0.8900   0.2186   0.9902   0.3118   0.7932   0.3065   9.6956   1.6077   8.4621   1.8614 1.233535 2.459610 
1 1 1    8   37   19 o   9.3743   1.1549   0.9428   0.2119   0.9570   0.2971   0.9280   0.3025   9.5296   1.5586   9.2189   1.7048 0.3107061 2.309888 
1 1 1    8   37   20 o   4.3130   1.2943   0.0216   0.1986   0.1509   0.2859  -0.0990   0.2760   4.8126   1.9366   3.8134   1.7178 0.9991705 2.588667 
1 1 1    8   37   21 o   6.0316   1.3866   0.3961   0.1957   0.2890   0.2808   0.4972   0.2730   5.4330   1.9839   6.6303   1.9376 -1.197285 2.773129 
1 1 1    8   37   22 o   15.671   0.6335   2.5223   0.1976   2.2520   0.2803   2.7894   0.2786   14.812   0.9460   16.529   0.8428 -1.716841 1.266980 
1 1 1    8   37   23 o   17.909   0.5507   3.2713   0.1969   3.2286   0.2860   3.3098   0.2714   17.786   0.8040   18.031   0.7527 -0.2444954 1.101326 
1 1 1    8   37   24 o   7.1216   1.2591   0.5820   0.1790   0.5781   0.2517   0.5859   0.2547   7.0999   1.7753   7.1433   1.7859 -0.4342175E-01 2.518135 
1 1 1    8   37   25 f   13.088   0.6765   1.7674   0.1769   1.8535   0.2576   1.6905   0.2433   13.386   0.9623   12.789   0.9512 0.5972013 1.353080 
1 1 1    8   37   26 o   15.303   0.5697   2.4065   0.1742   2.3213   0.2494   2.4876   0.2433   15.026   0.8297   15.579   0.7810 -0.5533075 1.139462 
1 1 1    8   37   27 o   15.860   0.5206   2.5764   0.1651   2.6118   0.2335   2.5411   0.2335   15.971   0.7310   15.748   0.7414 0.2230701 1.041232 
1 1 1    8   37   28 o   3.5906   1.1272  -0.0599   0.1689   0.0831   0.2355  -0.2114   0.2424   4.0557   1.7063   3.1256   1.4735 0.9300716 2.254494 
1 1 1    8   37   29 o   6.8767   1.1584   0.5669   0.1582   0.6555   0.2144   0.4608   0.2346   7.5829   1.4658   6.1704   1.7941 1.412509 2.316734 
1 1 1    8   37   30 o   9.0281   0.8539   0.8821   0.1537   0.8659   0.2086   0.9014   0.2273   8.9624   1.1638   9.0938   1.2498 -0.1314220 1.707766 
1 1 1    8   37   31 o   16.140   0.4889   2.6637   0.1573   2.4332   0.2124   2.9433   0.2340   15.372   0.6910   16.907   0.6919 -1.534258 0.9778883 
1 1 1    8   37   32 o   3.9920   1.0895   0.1448   0.1262   0.2127   0.1786   0.0771   0.1783   4.3936   1.5843   3.5904   1.4961 0.8032815 2.179075 
1 1 1    8   37   33 o   4.6259   1.1144   0.2514   0.1233   0.2775   0.1832   0.2298   0.1666   4.8012   1.6135   4.4507   1.5377 0.3504872 2.228875 
1 1 1    8   37   34 o   2.9546   0.9426  -0.0296   0.1170  -0.0289   0.1549  -0.0305   0.1784   2.8616   1.2881   3.0475   1.3765 -0.1859310 1.885156 
1 1 1    8   37   35 f   3.9024   0.9971   0.1741   0.1000   0.1662   0.1379   0.1828   0.1451   3.8332   1.3913   3.9716   1.4286 -0.1384711 1.994172 
1 1 1    8   37   36 o   6.4465   0.7879   0.4705   0.0988   0.4162   0.1300   0.5449   0.1521   5.9706   1.1295   6.9225   1.0988 -0.9519272 1.575859 
1 1 1    8   37   37 o   11.330   0.4377   1.3360   0.0978   1.3997   0.1530   1.2919   0.1271   11.518   0.6640   11.143   0.5704 0.3758678 0.8753554 
1 1 1    8   37   38 o   3.9949   0.9123   0.1960   0.0861   0.2555   0.1202   0.1333   0.1234   4.5268   1.2740   3.4629   1.3063 1.063885 1.824699 
1 1 1    8   37   39 o   2.6779   0.8191   0.0222   0.0809   0.0020   0.1136   0.0429   0.1152   2.5563   1.1297   2.7994   1.1863 -0.2431493 1.638181 
1 1 1    8   37   40 o   5.2951   0.7223   0.3239   0.0735   0.3252   0.1007   0.3224   0.1076   5.3336   0.9807   5.2566   1.0608 0.7693768E-01 1.444683 
1 1 1    8   37   41 o   5.9190   0.6119   0.3836   0.0693   0.2962   0.0942   0.4869   0.1024   5.0984   0.9593   6.7396   0.7599 -1.641212 1.223836 
1 1 1    8   37   42 o   7.2808   0.5109   0.5637   0.0743   0.5392   0.1028   0.5906   0.1076   7.1150   0.7224   7.4466   0.7226 -0.3315873 1.021786 
1 1 1    8   37   43 o   3.9869   0.7743   0.1878   0.0641   0.1570   0.0880   0.2225   0.0935   3.6410   1.1087   4.3328   1.0811 -0.6918023 1.548571 
1 1 1    8   37   44 o   2.8102   0.7365   0.0643   0.0601  -0.0045   0.0844   0.1351   0.0856   2.2135   0.9765   3.4070   1.1029 -1.193541 1.473069 
1 1 1    8   37   45 o   3.0289   0.7555   0.0992   0.0570   0.0912   0.0774   0.1088   0.0843   2.9274   1.0441   3.1304   1.0922 -0.2029884 1.510991 
1 1 1    8   37   46 o   4.6342   0.5442   0.2321   0.0490   0.1997   0.0671   0.2693   0.0718   4.2364   0.8216   5.0321   0.7138 -0.7956800 1.088339 
1 1 1    8   37   47 o   3.2423   0.6713   0.1182   0.0467   0.0940   0.0633   0.1470   0.0691   2.9118   0.9483   3.5727   0.9505 -0.6608963 1.342597 
1 1 1    8   37   48 o   3.6777   0.5680   0.1505   0.0407   0.1256   0.0563   0.1777   0.0589   3.3369   0.8432   4.0184   0.7611 -0.6814818 1.135931 
1 1 1    8   37   49 o   2.4144   0.6121   0.0548   0.0387   0.0298   0.0542   0.0806   0.0551   2.1103   0.8458   2.7184   0.8849 -0.6080556 1.224134 
1 1 1    8   38    0 o   3.4083   1.5604   0.0322   0.3436   0.0322   0.3436   0.0322   0.3436   3.4083   2.2067   3.4083   2.2067 0.000000 0.000000 
1 1 1    8   38    1 o   23.655   0.5728   5.6651   0.2707   5.4146   0.3843   5.9118   0.3814   23.129   0.8308   24.182   0.7886 -1.052900 1.145519 
1 1 1    8   38    2 o   9.6461   1.3581   1.0224   0.2528   1.0998   0.3565   0.9441   0.3584   10.055   1.8415   9.2375   1.9967 0.8171949 2.716172 
1 1 1    8   38    3 o   7.8971   1.5089   0.6980   0.2555   0.4337   0.3644   0.9536   0.3583   6.5079   2.2714   9.2862   1.9870 -2.778281 3.017837 
1 1 1    8   38    4 o   24.294   0.5647   5.9643   0.2742   6.1238   0.3969   5.8187   0.3792   24.602   0.8066   23.987   0.7905 0.6151257 1.129387 
1 1 1    8   38    5 o   16.843   0.7755   2.8888   0.2607   3.1661   0.3808   2.6444   0.3575   17.605   1.0816   16.080   1.1116 1.525099 1.550977 
1 1 1    8   38    6 o   9.0060   1.4567   0.9046   0.2606   0.6429   0.3611   1.1888   0.3763   7.5767   2.2334   10.435   1.8709 -2.858545 2.913473 
1 1 1    8   38    7 o   9.9924   1.2663   1.0801   0.2461   1.1882   0.3431   0.9656   0.3532   10.641   1.6121   9.3437   1.9533 1.297428 2.532670 
1 1 1    8   38    8 o   12.494   1.0496   1.6313   0.2615   1.5213   0.3737   1.7370   0.3662   12.057   1.5498   12.931   1.4159 -0.8743219 2.099184 
1 1 1    8   38    9 o   13.610   0.9642   1.9221   0.2622   1.9883   0.3681   1.8539   0.3737   13.861   1.3278   13.359   1.3986 0.5013628 1.928464 
1 1 1    8   38   10 o   5.4199   1.4452   0.1968   0.2348  -0.0809   0.3381   0.4555   0.3263   4.3322   1.9278   6.5076   2.1537 -2.175314 2.890464 
1 1 1    8   38   11 o   17.902   0.6305   3.2587   0.2256   3.1313   0.3179   3.3881   0.3203   17.544   0.9060   18.259   0.8771 -0.7149601 1.261003 
1 1 1    8   38   12 o   4.4623   1.3262   0.0410   0.2053  -0.0823   0.2863   0.1715   0.2944   3.9555   1.7667   4.9691   1.9784 -1.013627 2.652399 
1 1 1    8   38   13 o   13.670   0.7658   1.9218   0.2085   2.1474   0.2977   1.7046   0.2920   14.476   1.0283   12.864   1.1351 1.612299 1.531644 
1 1 1    8   38   14 o   6.4528   1.4077   0.4650   0.1997   0.4574   0.2834   0.4724   0.2814   6.4079   1.9977   6.4977   1.9838 -0.8982086E-01 2.815320 
1 1 1    8   38   15 o   11.563   0.8588   1.3903   0.1986   1.4171   0.2806   1.3635   0.2810   11.680   1.2012   11.447   1.2276 0.2328520 1.717549 
1 1 1    8   38   16 o   6.0092   1.4051   0.3961   0.1968   0.4467   0.2837   0.3491   0.2733   6.2991   2.0043   5.7192   1.9698 0.5799055 2.810232 
1 1 1    8   38   17 o   7.7724   1.1998   0.6696   0.1866   0.4801   0.2584   0.8762   0.2697   6.4869   1.8818   9.0579   1.4889 -2.570915 2.399576 
1 1 1    8   38   18 o   14.987   0.6237   2.3074   0.1864   2.4715   0.2620   2.1391   0.2653   15.543   0.8429   14.430   0.9194 1.113580 1.247319 
1 1 1    8   38   19 o   18.305   0.5105   3.4073   0.1868   3.3046   0.2596   3.5175   0.2690   18.020   0.7203   18.589   0.7236 -0.5698242 1.020974 
1 1 1    8   38   20 f   7.0494   1.2024   0.5694   0.1684   0.6453   0.2384   0.4939   0.2379   7.5560   1.6241   6.5429   1.7736 1.013011 2.404850 
1 1 1    8   38   21 o   6.6291   1.2388   0.5092   0.1674   0.5683   0.2399   0.4531   0.2337   7.0131   1.7207   6.2452   1.7825 0.7678766 2.477577 
1 1 1    8   38   22 o   9.6771   0.8208   0.9904   0.1588   0.9545   0.2240   1.0266   0.2252   9.4921   1.1798   9.8620   1.1416 -0.3698997 1.641693 
1 1 1    8   38   23 o   14.574   0.5463   2.1838   0.1591   2.1239   0.2269   2.2417   0.2232   14.369   0.7896   14.780   0.7551 -0.4106588 1.092513 
1 1 1    8   38   24 o   6.0079   1.1612   0.4238   0.1460   0.3296   0.2070   0.5170   0.2060   5.3337   1.7138   6.6820   1.5672 -1.348313 2.322335 
1 1 1    8   38   25 o   6.2042   1.1095   0.4506   0.1399   0.3493   0.1959   0.5559   0.1997   5.4509   1.6536   6.9575   1.4797 -1.506626 2.218937 
1 1 1    8   38   26 o   3.4118   1.0501   0.0142   0.1339   0.0138   0.1860   0.0146   0.1929   3.3842   1.4722   3.4394   1.4977 -0.5525756E-01 2.100117 
1 1 1    8   38   27 o   7.1628   0.9206   0.5748   0.1285   0.5245   0.1836   0.6231   0.1800   6.7510   1.4064   7.5745   1.1882 -0.8235054 1.841128 
1 1 1    8   38   28 o   8.8347   0.6939   0.8300   0.1225   0.8702   0.1729   0.7895   0.1735   9.0641   0.9538   8.6054   1.0081 0.4587021 1.387778 
1 1 1    8   38   29 o   4.1166   1.0682   0.1767   0.1168   0.1258   0.1635   0.2296   0.1668   3.7624   1.4818   4.4709   1.5390 -0.7085440 2.136408 
1 1 1    8   38   30 o   8.3998   0.6801   0.7568   0.1137   0.8563   0.1632   0.6631   0.1584   8.9656   0.9100   7.8340   1.0109 1.131653 1.360185 
1 1 1    8   38   31 f   5.9593   0.8759   0.4144   0.1009   0.4194   0.1390   0.4089   0.1466   6.0279   1.1957   5.8907   1.2804 0.1371875 1.751878 
1 1 1    8   38   32 o   4.9562   1.0152   0.3053   0.1076   0.2453   0.1479   0.3727   0.1569   4.4448   1.4497   5.4676   1.4215 -1.022784 2.030389 
1 1 1    8   38   33 o   3.9185   0.9565   0.1573   0.1000   0.0364   0.1337   0.3109   0.1506   2.9224   1.2592   4.9146   1.4402 -1.992165 1.913046 
1 1 1    8   38   34 o   8.4457   0.5470   0.7620   0.0918   0.7292   0.1218   0.8050   0.1395   8.2638   0.7371   8.6275   0.8083 -0.3637047 1.093950 
1 1 1    8   38   35 o   2.8185   0.8770   0.0147   0.0971   0.0590   0.1221  -0.0616   0.1601   2.9475   1.2338   2.6894   1.2468 0.2581334 1.754030 
1 1 1    8   38   36 o   5.4226   0.7728   0.3484   0.0826   0.2038   0.1146   0.5051   0.1193   4.0578   1.2714   6.7874   0.8787 -2.729694 1.545543 
1 1 1    8   38   37 o   4.5091   0.8258   0.2449   0.0781   0.3379   0.1130   0.1597   0.1082   5.3622   1.0912   3.6560   1.2399 1.706262 1.651699 
1 1 1    8   38   38 o   2.6918   0.7907   0.0378   0.0727  -0.0156   0.1053   0.0865   0.1006   2.3815   1.0672   3.0021   1.1669 -0.6205928 1.581326 
1 1 1    8   38   39 o   2.6846   0.7853   0.0472   0.0687   0.0494   0.0970   0.0451   0.0973   2.6987   1.1127   2.6704   1.1084 0.2836609E-01 1.570560 
1 1 1    8   38   40 o   4.4740   0.7080   0.2300   0.0642   0.1550   0.0891   0.3108   0.0925   3.6175   1.1189   5.3304   0.8680 -1.712886 1.416096 
1 1 1    8   38   41 o   3.6126   0.7982   0.1531   0.0669   0.0973   0.0958   0.2061   0.0934   3.0688   1.1525   4.1564   1.1046 -1.087664 1.596369 
1 1 1    8   38   42 o   3.5158   0.7803   0.1455   0.0614   0.1309   0.0891   0.1586   0.0846   3.3654   1.1254   3.6663   1.0811 -0.3009694 1.560535 
1 1 1    8   38   43 o   4.2118   0.6829   0.2053   0.0564   0.2287   0.0787   0.1805   0.0809   4.4954   0.9074   3.9281   1.0209 0.5672824 1.365888 
1 1 1    8   38   44 o   2.3185   0.6851   0.0195   0.0542  -0.0123   0.0743   0.0555   0.0791   2.0379   0.9055   2.5991   1.0283 -0.5612330 1.370202 
1 1 1    8   38   45 o   3.2630   0.6877   0.1216   0.0485   0.1398   0.0696   0.1044   0.0676   3.4810   0.9659   3.0451   0.9793 0.4358447 1.375491 
1 1 1    8   38   46 o   3.7291   0.5728   0.1547   0.0415   0.1415   0.0571   0.1695   0.0603   3.5535   0.8200   3.9046   0.8000 -0.3511167 1.145641 
1 1 1    8   38   47 o   3.0935   0.6099   0.1085   0.0394   0.1219   0.0543   0.0935   0.0574   3.2928   0.8248   2.8943   0.8986 0.3984337 1.219739 
1 1 1    8   39    0 o   22.185   0.6231   4.9956   0.3896   4.9956   0.3896   4.9956   0.3896   22.185   0.8812   22.185   0.8812 0.000000 0.000000 
1 1 1    8   39    1 o   10.039   1.1974   1.0910   0.2347   0.9918   0.3191   1.2080   0.3466   9.4584   1.7525   10.619   1.6321 -1.160552 2.394763 
1 1 1    8   39    2 o   18.422   0.6691   3.4850   0.2458   3.6949   0.3429   3.2630   0.3527   19.015   0.9017   17.830   0.9890 1.184629 1.338297 
1 1 1    8   39    3 o   14.214   0.9412   2.1181   0.2676   2.1382   0.3782   2.0979   0.3786   14.285   1.3236   14.143   1.3385 0.1424503 1.882459 
1 1 1    8   39    4 o   5.1869   1.4383   0.1735   0.2293   0.3862   0.3304  -0.0241   0.3185   6.0533   2.1577   4.3204   1.9025 1.732948 2.876623 
1 1 1    8   39    5 o   8.2202   1.3385   0.7717   0.2158   0.7044   0.3106   0.8345   0.3001   7.8239   1.9818   8.6166   1.7998 -0.7927566 2.677083 
1 1 1    8   39    6 o   12.099   0.8981   1.5321   0.2172   1.5376   0.3119   1.5269   0.3026   12.112   1.2877   12.086   1.2521 0.2677059E-01 1.796103 
1 1 1    8   39    7 o   5.3553   1.4078   0.2767   0.2008   0.2673   0.2746   0.2875   0.2943   5.2708   1.9568   5.4398   2.0244 -0.1689315 2.815568 
1 1 1    8   39    8 o   8.0798   1.2100   0.7330   0.1894   0.7165   0.2699   0.7490   0.2658   7.9729   1.7406   8.1866   1.6811 -0.2137218 2.419913 
1 1 1    8   39    9 o   12.458   0.7809   1.6116   0.1945   1.5902   0.2770   1.6324   0.2732   12.370   1.1197   12.546   1.0887 -0.1759081 1.561764 
1 1 1    8   39   10 o   22.155   0.4895   4.9824   0.2158   4.9644   0.2906   5.0045   0.3221   22.128   0.6567   22.183   0.7260 -0.5562210E-01 0.9789727 
1 1 1    8   39   11 o   8.2396   1.1456   0.7580   0.1819   0.7244   0.2568   0.7918   0.2578   8.0346   1.6545   8.4445   1.5851 -0.4098911 2.291286 
1 1 1    8   39   12 o   7.2659   1.2195   0.6007   0.1750   0.5312   0.2431   0.6754   0.2521   6.8046   1.7700   7.7273   1.6781 -0.9226441 2.439070 
1 1 1    8   39   13 o   8.0817   1.1043   0.7303   0.1718   0.7610   0.2381   0.6971   0.2481   8.2990   1.4883   7.8643   1.6319 0.4347191 2.208639 
1 1 1    8   39   14 o   6.0919   1.2844   0.4279   0.1681   0.4163   0.2348   0.4401   0.2408   6.0142   1.8072   6.1697   1.8255 -0.1554198 2.568749 
1 1 1    8   39   15 o   9.1456   0.9282   0.8974   0.1689   0.8234   0.2432   0.9663   0.2348   8.7438   1.3909   9.5474   1.2294 -0.8035870 1.856336 
1 1 1    8   39   16 o   8.9891   0.9168   0.8645   0.1647   0.8228   0.2296   0.9087   0.2364   8.7596   1.3107   9.2185   1.2823 -0.4588699 1.833611 
1 1 1    8   39   17 o   5.7098   1.2130   0.3730   0.1558   0.5053   0.2214   0.2433   0.2192   6.5861   1.6760   4.8335   1.7540 1.752579 2.426025 
1 1 1    8   39   18 o   3.9665   1.1596   0.0835   0.1518   0.1565   0.2157   0.0118   0.2137   4.3108   1.7006   3.6223   1.5768 0.6885197 2.319172 
1 1 1    8   39   19 o   3.7138   1.1192   0.0474   0.1464   0.0407   0.2066   0.0541   0.2074   3.6816   1.5755   3.7460   1.5899 -0.6439114E-01 2.238320 
1 1 1    8   39   20 o   12.053   0.5943   1.5078   0.1431   1.5985   0.2027   1.4177   0.2019   12.427   0.8158   11.679   0.8646 0.7482443 1.188678 
1 1 1    8   39   21 o   8.3817   0.8152   0.7546   0.1365   0.7975   0.1947   0.7131   0.1915   8.6283   1.1284   8.1351   1.1768 0.4931955 1.630372 
1 1 1    8   39   22 o   7.5961   0.8888   0.6396   0.1313   0.5734   0.1866   0.7044   0.1848   7.1059   1.3619   8.0864   1.1424 -0.9805503 1.777588 
1 1 1    8   39   23 o   6.0370   1.0413   0.4309   0.1269   0.5388   0.1789   0.3216   0.1800   6.8733   1.3495   5.2006   1.5864 1.672748 2.082691 
1 1 1    8   39   24 o   10.670   0.5789   1.1876   0.1234   1.1240   0.1717   1.2558   0.1776   10.369   0.8278   10.971   0.8094 -0.6015739 1.157738 
1 1 1    8   39   25 o   3.9606   1.0641   0.1565   0.1166   0.1782   0.1625   0.1334   0.1675   4.0961   1.5079   3.8251   1.5018 0.2710352 2.128162 
1 1 1    8   39   26 o   2.7855   0.8966  -0.0584   0.1103  -0.0941   0.1526  -0.0192   0.1597   2.6088   1.2125   2.9622   1.3213 -0.3534250 1.793285 
1 1 1    8   39   27 o   7.5038   0.7211   0.6147   0.1074   0.5282   0.1499   0.7058   0.1540   6.9211   1.0833   8.0865   0.9520 -1.165487 1.442165 
1 1 1    8   39   28 o   5.3901   0.9058   0.3530   0.0978   0.4350   0.1358   0.2647   0.1410   6.1443   1.1478   4.6359   1.4017 1.508426 1.811640 
1 1 1    8   39   29 o   6.7029   0.7645   0.5131   0.0995   0.4620   0.1424   0.5618   0.1390   6.2724   1.1787   7.1335   0.9740 -0.8610897 1.529058 
1 1 1    8   39   30 o   7.7512   0.5758   0.6481   0.0891   0.5921   0.1230   0.7099   0.1292   7.3867   0.8323   8.1157   0.7959 -0.7290587 1.151613 
1 1 1    8   39   31 o   3.4748   0.9111   0.1327   0.0866   0.1811   0.1209   0.0817   0.1242   3.8462   1.3108   3.1034   1.2657 0.7428541 1.822105 
1 1 1    8   39   32 o   2.6979   0.8242   0.0255   0.0814   0.0365   0.1126   0.0135   0.1179   2.7404   1.1676   2.6554   1.1634 0.8500051E-01 1.648304 
1 1 1    8   39   33 o   2.6257   0.7872   0.0040   0.0777  -0.0886   0.1094   0.0982   0.1104   2.1069   0.9923   3.1445   1.2223 -1.037537 1.574422 
1 1 1    8   39   34 o   3.8824   0.8655   0.1836   0.0750   0.1851   0.1036   0.1819   0.1086   3.9022   1.2065   3.8627   1.2414 0.3943229E-01 1.731081 
1 1 1    8   39   35 o   5.6137   0.6318   0.3499   0.0689   0.3935   0.0986   0.3083   0.0964   6.0262   0.8179   5.2012   0.9631 0.8249860 1.263554 
1 1 1    8   39   36 f   3.2281   0.8501   0.1101   0.0745   0.1405   0.1051   0.0795   0.1056   3.4774   1.2192   2.9788   1.1850 0.4985492 1.700158 
1 1 1    8   39   37 o   4.7293   0.7415   0.2621   0.0685   0.3007   0.0975   0.2244   0.0963   5.1203   0.9877   4.3382   1.1063 0.7821207 1.483012 
1 1 1    8   39   38 o   2.7902   0.7881   0.0614   0.0678   0.0939   0.0944   0.0270   0.0973   3.0328   1.1431   2.5475   1.0852 0.4853282 1.576230 
1 1 1    8   39   39 o   4.2382   0.7161   0.2068   0.0600   0.1722   0.0809   0.2492   0.0895   3.8318   1.0324   4.6445   0.9926 -0.8126867 1.432198 
1 1 1    8   39   40 o   2.2926   0.6989   0.0083   0.0588  -0.0137   0.0821   0.0316   0.0843   2.1296   0.9489   2.4556   1.0265 -0.3259606 1.397885 
1 1 1    8   39   41 o   2.3786   0.6975   0.0302   0.0547   0.0441   0.0775   0.0164   0.0773   2.4879   1.0054   2.2692   0.9670 0.2186239 1.395021 
1 1 1    8   39   42 o   3.4995   0.6456   0.1415   0.0475   0.0920   0.0684   0.1876   0.0660   2.9018   0.9857   4.0972   0.8340 -1.195408 1.291201 
1 1 1    8   39   43 o   3.6455   0.5930   0.1499   0.0427   0.1199   0.0601   0.1804   0.0606   3.2475   0.8964   4.0435   0.7767 -0.7959864 1.186083 
1 1 1    8   39   44 o   2.3869   0.6155   0.0486   0.0406   0.0863   0.0573   0.0105   0.0576   2.7989   0.9018   1.9748   0.8381 0.8241129 1.231090 
1 1 1    8   39   45 o   1.9052   0.5878  -0.0019   0.0422   0.0011   0.0587  -0.0050   0.0606   1.9142   0.8299   1.8962   0.8326 0.1801646E-01 1.175561 
1 1 1    8   40    0 o   8.2037   1.4782   0.8345   0.2961   0.8345   0.2961   0.8345   0.2961   8.2037   2.0905   8.2037   2.0905 0.000000 0.000000 
1 1 1    8   40    1 o   5.7674   1.4727   0.3643   0.2198   0.2878   0.3069   0.4450   0.3150   5.3647   2.0493   6.1700   2.1157 -0.8053493 2.945487 
1 1 1    8   40    2 o   16.406   0.6165   2.7719   0.2022   2.8350   0.2914   2.7132   0.2808   16.582   0.8786   16.229   0.8652 0.3528061 1.233034 
1 1 1    8   40    3 o   8.6373   1.0747   0.8283   0.1804   0.7271   0.2551   0.9296   0.2552   7.9816   1.6537   9.2929   1.3729 -1.311213 2.149309 
1 1 1    8   40    4 o   12.395   0.7942   1.6111   0.1963   1.6752   0.2912   1.5578   0.2656   12.602   1.1556   12.187   1.0897 0.4142952 1.588329 
1 1 1    8   40    5 o   14.601   0.6449   2.2060   0.1883   2.1926   0.2657   2.2195   0.2670   14.556   0.9127   14.646   0.9114 -0.8967972E-01 1.289860 
1 1 1    8   40    6 o   7.6900   1.1632   0.6756   0.1738   0.5879   0.2389   0.7741   0.2532   7.1169   1.6995   8.2631   1.5887 -1.146232 2.326439 
1 1 1    8   40    7 o   3.6943   1.1513  -0.0321   0.1689  -0.1295   0.2359   0.0703   0.2419   3.3182   1.5288   4.0705   1.7217 -0.7523193 2.302541 
1 1 1    8   40    8 o   7.3287   1.1580   0.6171   0.1653   0.5733   0.2253   0.6683   0.2434   7.0470   1.6297   7.6103   1.6455 -0.5632567 2.315958 
1 1 1    8   40    9 o   12.030   0.6845   1.5103   0.1645   1.5326   0.2290   1.4864   0.2365   12.134   0.9438   11.925   0.9917 0.2088366 1.369056 
1 1 1    8   40   10 o   10.292   0.7461   1.1150   0.1535   1.1548   0.2183   1.0760   0.2160   10.480   1.0413   10.103   1.0688 0.3769579 1.492175 
1 1 1    8   40   11 o   10.954   0.6938   1.2544   0.1515   1.2321   0.2053   1.2811   0.2245   10.865   0.9447   11.043   1.0165 -0.1777906 1.387667 
1 1 1    8   40   12 o   5.6946   1.2057   0.3827   0.1487   0.3376   0.2117   0.4266   0.2090   5.3801   1.7334   6.0091   1.6763 -0.6290002 2.411355 
1 1 1    8   40   13 o   3.3233   1.0526  -0.0421   0.1444  -0.0175   0.2056  -0.0662   0.2030   3.4238   1.5155   3.2227   1.4613 0.2011693 2.105259 
1 1 1    8   40   14 o   7.5726   0.9583   0.6429   0.1405   0.7508   0.1983   0.5343   0.1990   8.3497   1.1875   6.7956   1.5044 1.554061 1.916548 
1 1 1    8   40   15 o   7.0361   1.0304   0.5704   0.1424   0.4666   0.2059   0.6656   0.1972   6.2595   1.6291   7.8127   1.2621 -1.553125 2.060804 
1 1 1    8   40   16 o   4.0499   1.1211   0.1407   0.1338   0.0821   0.1891   0.1995   0.1894   3.7182   1.5446   4.3817   1.6253 -0.6634438 2.242248 
1 1 1    8   40   17 o   5.1449   1.1206   0.3129   0.1277   0.3573   0.1800   0.2678   0.1812   5.4806   1.5644   4.8091   1.6048 0.6715426 2.241205 
1 1 1    8   40   18 o   4.6126   1.1344   0.2420   0.1284   0.2519   0.1744   0.2302   0.1897   4.6751   1.5743   4.5500   1.6336 0.1250811 2.268739 
1 1 1    8   40   19 o   4.9292   1.0948   0.2864   0.1216   0.2335   0.1703   0.3415   0.1737   4.5206   1.5553   5.3377   1.5413 -0.8170853 2.189599 
1 1 1    8   40   20 o   12.372   0.4881   1.5834   0.1207   1.6540   0.1706   1.5128   0.1707   12.657   0.6739   12.086   0.7062 0.5708857 0.9761283 
1 1 1    8   40   21 o   4.9330   0.9730   0.2758   0.1158   0.0716   0.1634   0.4817   0.1640   3.4281   1.4306   6.4378   1.3193 -3.009700 1.946086 
1 1 1    8   40   22 o   10.287   0.5311   1.1146   0.1084   1.2646   0.1525   0.9618   0.1540   11.026   0.6917   9.5492   0.8062 1.476327 1.062297 
1 1 1    8   40   23 o   3.8646   1.0031   0.1640   0.1018   0.1418   0.1399   0.1890   0.1485   3.6815   1.3902   4.0477   1.4464 -0.3662026 2.006196 
1 1 1    8   40   24 o   4.1142   0.9837   0.2037   0.0971   0.2332   0.1338   0.1709   0.1411   4.3641   1.3751   3.8643   1.4070 0.4997468 1.967358 
1 1 1    8   40   25 o   5.9730   0.8074   0.4177   0.0927   0.4247   0.1270   0.4097   0.1357   6.0681   1.0855   5.8778   1.1956 0.1902199 1.614847 
1 1 1    8   40   26 o   8.3641   0.5537   0.7541   0.0924   0.7117   0.1324   0.7943   0.1290   8.1088   0.8167   8.6194   0.7480 -0.5106125 1.107460 
1 1 1    8   40   27 o   5.6977   0.7855   0.3899   0.0865   0.4992   0.1200   0.2717   0.1248   6.7400   0.8900   4.6554   1.2946 2.084580 1.571029 
1 1 1    8   40   28 o   9.5840   0.4662   0.9574   0.0885   1.0449   0.1371   0.8950   0.1158   9.9314   0.6900   9.2365   0.6270 0.6949320 0.9323047 
1 1 1    8   40   29 f   6.1133   0.6653   0.4191   0.0785   0.3508   0.1097   0.4909   0.1125   5.5074   1.0342   6.7191   0.8372 -1.211683 1.330560 
1 1 1    8   40   30 o   2.7547   0.8157   0.0411   0.0767   0.0018   0.1084   0.0805   0.1085   2.5058   1.1060   3.0036   1.1993 -0.4978111 1.631380 
1 1 1    8   40   31 o   4.8020   0.7716   0.2732   0.0726   0.2369   0.1025   0.3097   0.1029   4.4349   1.1473   5.1691   1.0320 -0.7341337 1.543154 
1 1 1    8   40   32 o   2.7620   0.8029   0.0432   0.0743  -0.0139   0.1050   0.1003   0.1051   2.3881   1.0683   3.1358   1.1990 -0.7477424 1.605878 
1 1 1    8   40   33 o   3.1521   0.8236   0.1060   0.0689   0.1138   0.0966   0.0980   0.0981   3.2188   1.1649   3.0854   1.1647 0.1334255 1.647274 
1 1 1    8   40   34 o   2.9290   0.7905   0.0722   0.0680   0.0125   0.0945   0.1362   0.0979   2.4290   1.0529   3.4289   1.1794 -0.9999030 1.581019 
1 1 1    8   40   35 o   2.3367   0.7209   0.0024   0.0641  -0.0224   0.0898   0.0282   0.0914   2.1731   0.9793   2.5003   1.0582 -0.3271651 1.441781 
1 1 1    8   40   36 o   2.9857   0.7626   0.0939   0.0590   0.1130   0.0828   0.0743   0.0841   3.1710   1.0850   2.8005   1.0720 0.3704410 1.525262 
1 1 1    8   40   37 o   3.1047   0.6895   0.0980   0.0540   0.0213   0.0754   0.1789   0.0774   2.2841   0.9634   3.9253   0.9867 -1.641169 1.378974 
1 1 1    8   40   38 o   2.3805   0.6741   0.0351   0.0504   0.0004   0.0710   0.0703   0.0715   2.0780   0.9066   2.6830   0.9978 -0.6050253 1.348165 
1 1 1    8   40   39 o   2.7575   0.6856   0.0799   0.0470   0.0739   0.0659   0.0861   0.0671   2.6857   0.9629   2.8294   0.9761 -0.1437371 1.371111 
1 1 1    8   40   40 o   2.3787   0.6595   0.0424   0.0467   0.0670   0.0657   0.0172   0.0665   2.6097   0.9592   2.1476   0.9053 0.4620895 1.318913 
1 1 1    8   40   41 o   1.9417   0.6035  -0.0063   0.0455   0.0050   0.0637  -0.0182   0.0650   2.0139   0.8685   1.8695   0.8383 0.1444286 1.207059 
1 1 1    8   40   42 o   2.3215   0.6306   0.0431   0.0426   0.0672   0.0580   0.0150   0.0627   2.5614   0.9049   2.0816   0.8784 0.4797797 1.261110 
1 1 1    8   41    0 o   2.6121   1.1928   0.0364   0.1989   0.0364   0.1989   0.0364   0.1989   2.6121   1.6869   2.6121   1.6869 0.000000 0.000000 
1 1 1    8   41    1 o   13.705   0.5282   1.9384   0.1448   1.9175   0.2047   1.9595   0.2048   13.628   0.7510   13.782   0.7431 -0.1530371 1.056497 
1 1 1    8   41    2 o   4.3259   1.1705   0.1816   0.1417   0.1534   0.1993   0.2105   0.2014   4.1556   1.6361   4.4961   1.6744 -0.3405299 2.341038 
1 1 1    8   41    3 o   4.2123   1.1629   0.1444   0.1498   0.2603   0.2053   0.0124   0.2192   4.8103   1.7022   3.6142   1.5850 1.196069 2.325846 
1 1 1    8   41    4 o   6.2287   1.1381   0.4613   0.1502   0.2814   0.2095   0.6516   0.2155   4.9482   1.7226   7.5092   1.4878 -2.560920 2.276165 
1 1 1    8   41    5 o   3.9479   1.1581   0.0956   0.1515   0.1554   0.2148   0.0366   0.2136   4.2285   1.6879   3.6673   1.5862 0.5612350 2.316234 
1 1 1    8   41    6 o   6.1290   1.1803   0.4544   0.1484   0.4614   0.2022   0.4463   0.2185   6.2097   1.6135   6.0482   1.7230 0.1615233 2.360574 
1 1 1    8   41    7 o   8.2937   0.8755   0.7521   0.1452   0.7708   0.2058   0.7335   0.2049   8.4044   1.2244   8.1829   1.2517 0.2214823 1.750987 
1 1 1    8   41    8 o   3.9512   1.1787   0.0845   0.1598   0.1368   0.2335   0.0385   0.2191   4.2050   1.7284   3.6974   1.6030 0.5076084 2.357341 
1 1 1    8   41    9 o   4.1195   1.1235   0.1402   0.1372   0.2637   0.1996   0.0297   0.1889   4.7879   1.6801   3.4511   1.4921 1.336764 2.247030 
1 1 1    8   41   10 o   6.4559   1.0629   0.4918   0.1350   0.5417   0.1943   0.4452   0.1876   6.8001   1.4701   6.1116   1.5355 0.6884775 2.125790 
1 1 1    8   41   11 o   6.9626   0.9898   0.5617   0.1330   0.6198   0.1893   0.5050   0.1869   7.3701   1.3333   6.5552   1.4634 0.8149533 1.979670 
1 1 1    8   41   12 o   12.514   0.5345   1.6335   0.1329   1.6904   0.1799   1.5651   0.1971   12.786   0.7036   12.241   0.8049 0.5450068 1.069096 
1 1 1    8   41   13 o   5.0688   1.0958   0.3102   0.1234   0.3673   0.1713   0.2487   0.1780   5.5235   1.5087   4.6141   1.5896 0.9094701 2.191622 
1 1 1    8   41   14 o   14.262   0.4424   2.0981   0.1258   2.1620   0.1729   2.0264   0.1833   14.512   0.5958   14.012   0.6541 0.4999161 0.8847507 
1 1 1    8   41   15 o   10.126   0.5927   1.0830   0.1200   1.0509   0.1700   1.1148   0.1694   9.9670   0.8528   10.285   0.8233 -0.3175507 1.185398 
1 1 1    8   41   16 f   8.0529   0.6942   0.7032   0.1105   0.5817   0.1544   0.8308   0.1582   7.2874   1.0596   8.8183   0.8972 -1.530844 1.388422 
1 1 1    8   41   17 o   3.3097   0.9503   0.0634   0.1038  -0.0316   0.1449   0.1635   0.1487   2.7496   1.2412   3.8698   1.4393 -1.120224 1.900558 
1 1 1    8   41   18 o   4.4861   0.9948   0.2316   0.1046   0.1286   0.1397   0.3630   0.1578   3.5693   1.3775   5.4030   1.4356 -1.833697 1.989608 
1 1 1    8   41   19 o   2.9431   0.9013   0.0243   0.0991   0.0651   0.1374  -0.0199   0.1429   3.1353   1.3104   2.7510   1.2378 0.3842480 1.802608 
1 1 1    8   41   20 o   6.2342   0.7760   0.4451   0.0945   0.4049   0.1310   0.4885   0.1364   5.8671   1.1580   6.6013   1.0333 -0.7342005 1.551993 
1 1 1    8   41   21 o   5.3975   0.8912   0.3568   0.0951   0.4303   0.1380   0.2904   0.1312   5.9934   1.1934   4.8017   1.3239 1.191723 1.782336 
1 1 1    8   41   22 o   6.0778   0.7592   0.4260   0.0893   0.3457   0.1233   0.5148   0.1296   5.3555   1.1824   6.8002   0.9527 -1.444694 1.518469 
1 1 1    8   41   23 o   4.5430   0.8554   0.2482   0.0846   0.1372   0.1161   0.3742   0.1236   3.4734   1.2749   5.6126   1.1410 -2.139237 1.710886 
1 1 1    8   41   24 o   2.5514   0.7923  -0.0237   0.0834   0.0749   0.1172  -0.1248   0.1187   3.0166   1.2296   2.0863   0.9995 0.9303086 1.584592 
1 1 1    8   41   25 o   3.8995   0.8907   0.1861   0.0791   0.1760   0.1108   0.1966   0.1130   3.8054   1.2549   3.9936   1.2644 -0.1881890 1.781461 
1 1 1    8   41   26 o   4.8885   0.7885   0.2843   0.0754   0.2764   0.1074   0.2919   0.1060   4.8073   1.1340   4.9696   1.0959 -0.1623030 1.576981 
1 1 1    8   41   27 o   2.7606   0.8237   0.0429   0.0780   0.0269   0.1164   0.0558   0.1050   2.7154   1.1726   2.8059   1.1571 -0.9042978E-01 1.647445 
1 1 1    8   41   28 f   7.9758   0.4644   0.6714   0.0739   0.6992   0.1031   0.6420   0.1061   8.1613   0.6318   7.7903   0.6809 0.3709855 0.9288465 
1 1 1    8   41   29 o   2.6935   0.7921   0.0368   0.0725   0.0867   0.1037  -0.0107   0.1013   3.0215   1.1829   2.3655   1.0538 0.6560287 1.584198 
1 1 1    8   41   30 o   2.8598   0.8131   0.0586   0.0736   0.1127   0.1053   0.0069   0.1029   3.2390   1.2096   2.4806   1.0869 0.7584774 1.626187 
1 1 1    8   41   31 o   5.7025   0.5576   0.3505   0.0635   0.3259   0.0893   0.3757   0.0903   5.4863   0.8138   5.9186   0.7625 -0.4322710 1.115235 
1 1 1    8   41   32 o   4.0783   0.7433   0.1958   0.0612   0.1790   0.0857   0.2131   0.0873   3.8908   1.0693   4.2657   1.0327 -0.3748600 1.486545 
1 1 1    8   41   33 o   4.7423   0.5977   0.2486   0.0552   0.2201   0.0779   0.2773   0.0782   4.4030   0.9150   5.0816   0.7693 -0.6786413 1.195401 
1 1 1    8   41   34 o   2.5976   0.7101   0.0588   0.0527   0.0738   0.0745   0.0437   0.0746   2.7370   1.0188   2.4582   0.9894 0.2788510 1.420148 
1 1 1    8   41   35 o   2.8024   0.7025   0.0817   0.0497   0.0658   0.0696   0.0983   0.0709   2.6241   0.9827   2.9808   1.0041 -0.3566892 1.404965 
1 1 1    8   41   36 o   3.8418   0.6121   0.1667   0.0459   0.1723   0.0649   0.1612   0.0650   3.9122   0.8534   3.7713   0.8777 0.1408803 1.224153 
1 1 1    8   41   37 o   2.1413   0.6161   0.0109   0.0453  -0.0438   0.0641   0.0654   0.0640   1.7019   0.7890   2.5806   0.9464 -0.8786898 1.232165 
1 1 1    8   41   38 o   3.1802   0.6249   0.1138   0.0416   0.0915   0.0575   0.1382   0.0603   2.8672   0.9012   3.4932   0.8659 -0.6259625 1.249776 
1 1 1    8   41   39 o   2.5129   0.6285   0.0635   0.0398   0.0776   0.0563   0.0494   0.0563   2.6830   0.8948   2.3427   0.8828 0.3402674 1.256965 
1 1 1    8   42    0 o   14.145   0.4249   2.0410   0.1693   2.0410   0.1693   2.0410   0.1693   14.145   0.6009   14.145   0.6009 0.000000 0.000000 
1 1 1    8   42    1 o   7.2279   0.7787   0.5744   0.1125   0.5832   0.1581   0.5653   0.1602   7.2944   1.0840   7.1613   1.1184 0.1330867 1.557456 
1 1 1    8   42    2 o   5.7317   0.9127   0.3818   0.1134   0.1554   0.1566   0.6317   0.1645   3.8738   1.4686   7.5896   1.0840 -3.715847 1.825303 
1 1 1    8   42    3 o   8.7817   0.6380   0.8263   0.1115   0.8940   0.1558   0.7551   0.1598   9.1846   0.8480   8.3788   0.9536 0.8057299 1.276093 
1 1 1    8   42    4 o   5.9808   0.9201   0.4234   0.1101   0.5448   0.1541   0.2970   0.1572   7.0334   1.0958   4.9282   1.4785 2.105193 1.840289 
1 1 1    8   42    5 o   3.6842   1.0057   0.1270   0.1084   0.1891   0.1507   0.0605   0.1560   4.0785   1.4572   3.2899   1.3866 0.7885365 2.011460 
1 1 1    8   42    6 o   3.5613   1.0060   0.1104   0.1091   0.0791   0.1550   0.1411   0.1536   3.3790   1.4007   3.7436   1.4445 -0.3646455 2.012070 
1 1 1    8   42    7 o   6.5294   0.8170   0.4824   0.1043   0.4491   0.1460   0.5172   0.1492   6.2256   1.2157   6.8332   1.0917 -0.6076365 1.633915 
1 1 1    8   42    8 o   4.2086   1.0560   0.2091   0.1129   0.2469   0.1562   0.1677   0.1634   4.4865   1.4898   3.9307   1.4971 0.5557826 2.112059 
1 1 1    8   42    9 o   11.045   0.5569   1.2943   0.1228   1.2077   0.1738   1.3807   0.1735   10.653   0.8157   11.437   0.7585 -0.7841244 1.113897 
1 1 1    8   42   10 o   5.8695   0.9506   0.4179   0.1092   0.4072   0.1520   0.4293   0.1570   5.7947   1.3380   5.9444   1.3507 -0.1496773 1.901239 
1 1 1    8   42   11 o   9.4900   0.5853   0.9810   0.1088   1.0943   0.1465   0.8416   0.1625   10.190   0.7188   8.7903   0.9241 1.399468 1.170690 
1 1 1    8   42   12 o   2.7002   0.8724  -0.0487   0.1055  -0.0902   0.1442  -0.0010   0.1547   2.4814   1.1621   2.9191   1.3014 -0.4376523 1.744726 
1 1 1    8   42   13 o   6.9759   0.7488   0.5493   0.1044   0.5302   0.1472   0.5686   0.1482   6.8416   1.0754   7.1102   1.0423 -0.2685246 1.497632 
1 1 1    8   42   14 o   4.6240   0.9657   0.2710   0.1056   0.1280   0.1520   0.4047   0.1469   3.5354   1.4164   5.7126   1.3129 -2.177279 1.931304 
1 1 1    8   42   15 o   2.8910   0.8976   0.0216   0.1005  -0.0097   0.1458   0.0499   0.1388   2.7743   1.2491   3.0077   1.2893 -0.2334125 1.795107 
1 1 1    8   42   16 f   7.1641   0.6532   0.5679   0.0936   0.5742   0.1320   0.5615   0.1327   7.2104   0.9152   7.1178   0.9322 0.9262705E-01 1.306384 
1 1 1    8   42   17 o   3.0061   0.8976   0.0574   0.0930   0.0814   0.1307   0.0327   0.1324   3.1390   1.2923   2.8731   1.2459 0.2659025 1.795111 
1 1 1    8   42   18 o   8.4152   0.5274   0.7488   0.0882   0.6764   0.1174   0.8429   0.1338   7.9587   0.7373   8.8717   0.7542 -0.9130278 1.054716 
1 1 1    8   42   19 o   5.7063   0.7504   0.3771   0.0833   0.4263   0.1174   0.3273   0.1183   6.1908   0.9486   5.2218   1.1630 0.9689393 1.500755 
1 1 1    8   42   20 o   2.9622   0.8575   0.0675   0.0812   0.0436   0.1137   0.0925   0.1161   2.7923   1.1807   3.1322   1.2438 -0.3398633 1.714969 
1 1 1    8   42   21 o   3.8039   0.8816   0.1708   0.0805   0.2380   0.1160   0.1083   0.1118   4.3798   1.2577   3.2281   1.2358 1.151687 1.763229 
1 1 1    8   42   22 o   2.3948   0.7630  -0.0228   0.0776  -0.0363   0.1092  -0.0090   0.1103   2.3234   1.0587   2.4662   1.0991 -0.1427767 1.526077 
1 1 1    8   42   23 o   4.1548   0.8180   0.2077   0.0729   0.2731   0.1040   0.1446   0.1022   4.7968   1.1063   3.5128   1.2052 1.283961 1.635933 
1 1 1    8   42   24 o   5.6123   0.6753   0.3577   0.0726   0.2795   0.1025   0.4368   0.1030   4.8704   1.0804   6.3541   0.8106 -1.483745 1.350686 
1 1 1    8   42   25 o   6.1727   0.5649   0.4128   0.0693   0.3635   0.0983   0.4616   0.0977   5.7740   0.8509   6.5714   0.7433 -0.7973609 1.129864 
1 1 1    8   42   26 o   2.6960   0.7951   0.0244   0.0764  -0.0571   0.1093   0.1023   0.1069   2.2324   1.0332   3.1596   1.2088 -0.9272597 1.590194 
1 1 1    8   42   27 o   3.9916   0.7496   0.1866   0.0655   0.2788   0.0935   0.0977   0.0918   4.9289   0.9834   3.0544   1.1317 1.874477 1.499289 
1 1 1    8   42   28 f   2.9364   0.7889   0.0846   0.0641   0.0709   0.0895   0.0990   0.0917   2.8072   1.0989   3.0655   1.1322 -0.2582350 1.577840 
1 1 1    8   42   29 o   4.2021   0.6896   0.2032   0.0571   0.2410   0.0828   0.1688   0.0789   4.6037   0.9315   3.8005   1.0170 0.8031521 1.379145 
1 1 1    8   42   30 o   3.6750   0.6965   0.1567   0.0538   0.1105   0.0759   0.2033   0.0762   3.1300   1.0387   4.2201   0.9281 -1.090090 1.392981 
1 1 1    8   42   31 o   2.3960   0.6865   0.0334   0.0528  -0.0017   0.0751   0.0677   0.0742   2.1170   0.9280   2.6749   1.0120 -0.5578928 1.373061 
1 1 1    8   42   32 o   2.5548   0.6936   0.0576   0.0499   0.0701   0.0711   0.0455   0.0701   2.6781   0.9956   2.4314   0.9660 0.2467179 1.387199 
1 1 1    8   42   33 o   3.7634   0.6175   0.1604   0.0462   0.2073   0.0665   0.1165   0.0643   4.3300   0.7980   3.1967   0.9425 1.133267 1.234943 
1 1 1    8   42   34 o   2.9216   0.6584   0.0918   0.0458   0.1340   0.0649   0.0500   0.0646   3.4209   0.9259   2.4224   0.9365 0.9984550 1.316876 
1 1 1    8   42   35 o   2.7915   0.6245   0.0802   0.0431   0.0259   0.0614   0.1331   0.0606   2.1595   0.8866   3.4236   0.8797 -1.264009 1.248987 
1 1 1    8   42   36 o   1.9710   0.5962   0.0072   0.0419   0.0143   0.0586  -0.0002   0.0599   2.0211   0.8509   1.9208   0.8355 0.1002799 1.192499 
1 1 1    8   43    0 o   2.7538   1.1023   0.1280   0.1304   0.1280   0.1304   0.1280   0.1304   2.7538   1.5589   2.7538   1.5589 0.000000 0.000000 
1 1 1    8   43    1 o   2.7006   0.8487  -0.0099   0.0939  -0.0731   0.1321   0.0547   0.1336   2.4023   1.1210   2.9990   1.2745 -0.5967009 1.697389 
1 1 1    8   43    2 f   7.5050   0.6189   0.6171   0.0929   0.6130   0.1317   0.6212   0.1311   7.4758   0.8808   7.5343   0.8698 -0.5848932E-01 1.237893 
1 1 1    8   43    3 o   7.7815   0.5883   0.6581   0.0915   0.6873   0.1293   0.6288   0.1294   7.9698   0.8111   7.5932   0.8524 0.3766074 1.176613 
1 1 1    8   43    4 o   4.5898   0.9314   0.2657   0.0904   0.2982   0.1287   0.2339   0.1271   4.8799   1.2964   4.2997   1.3376 0.5802135 1.862753 
1 1 1    8   43    5 o   4.1068   0.9406   0.2098   0.0892   0.1715   0.1238   0.2509   0.1286   3.7644   1.3231   4.4491   1.3373 -0.6846433 1.881245 
1 1 1    8   43    6 o   4.2034   0.9420   0.2226   0.0891   0.2047   0.1266   0.2401   0.1254   4.0451   1.3415   4.3617   1.3228 -0.3165083 1.884002 
1 1 1    8   43    7 o   2.9106   0.8536   0.0273   0.0884  -0.0779   0.1226   0.1410   0.1275   2.2888   1.0718   3.5324   1.3289 -1.243526 1.707227 
1 1 1    8   43    8 o   3.1596   0.8962   0.0890   0.0873   0.1228   0.1242   0.0560   0.1228   3.3849   1.3007   2.9342   1.2332 0.4506836 1.792398 
1 1 1    8   43    9 o   4.0401   0.8884   0.1959   0.0861   0.2946   0.1215   0.0961   0.1222   4.8914   1.2396   3.1887   1.2729 1.702658 1.776790 
1 1 1    8   43   10 o   3.6469   0.9335   0.1498   0.0890   0.2117   0.1323   0.0986   0.1203   4.0967   1.3711   3.1971   1.2672 0.8996375 1.867050 
1 1 1    8   43   11 o   2.7538   0.8317   0.0288   0.0827  -0.0162   0.1162   0.0750   0.1177   2.4871   1.1177   3.0204   1.2319 -0.5333517 1.663388 
1 1 1    8   43   12 o   5.9458   0.6952   0.4001   0.0807   0.4234   0.1138   0.3765   0.1145   6.1888   0.9193   5.7028   1.0431 0.4860940 1.390444 
1 1 1    8   43   13 o   3.4994   0.9116   0.1396   0.0845   0.1514   0.1164   0.1264   0.1227   3.5909   1.2808   3.4080   1.2976 0.1828966 1.823232 
1 1 1    8   43   14 o   2.4242   0.7847  -0.0416   0.0859  -0.0679   0.1262  -0.0189   0.1171   2.3648   1.1005   2.4837   1.1189 -0.1189628 1.569424 
1 1 1    8   43   15 f   3.3763   0.8803   0.1258   0.0791   0.1019   0.1109   0.1506   0.1129   3.1743   1.2270   3.5784   1.2626 -0.4041500 1.760566 
1 1 1    8   43   16 o   2.6993   0.8166   0.0282   0.0797   0.0620   0.1089  -0.0108   0.1171   2.8760   1.1810   2.5226   1.1281 0.3534348 1.633219 
1 1 1    8   43   17 o   2.6795   0.8179   0.0221   0.0810   0.0539   0.1116  -0.0133   0.1178   2.8419   1.1840   2.5172   1.1286 0.3246498 1.635711 
1 1 1    8   43   18 o   3.2428   0.8570   0.1091   0.0763   0.1500   0.1093   0.0702   0.1066   3.5686   1.2441   2.9170   1.1790 0.6516385 1.714053 
1 1 1    8   43   19 o   8.0772   0.4821   0.6964   0.0770   0.6122   0.1120   0.7720   0.1062   7.5701   0.7397   8.5842   0.6184 -1.014115 0.9641349 
1 1 1    8   43   20 o   2.2836   0.7448  -0.0537   0.0798  -0.0925   0.1224  -0.0250   0.1052   2.2341   1.0514   2.3332   1.0552 -0.9912324E-01 1.489567 
1 1 1    8   43   21 o   3.2641   0.7866   0.0952   0.0764  -0.0616   0.1150   0.2192   0.1022   2.2743   1.0552   4.2539   1.1669 -1.979572 1.573264 
1 1 1    8   43   22 o   2.3440   0.7461  -0.0214   0.0739  -0.0331   0.1068  -0.0107   0.1022   2.3125   1.0519   2.3755   1.0585 -0.6306601E-01 1.492258 
1 1 1    8   43   23 o   3.1505   0.8283   0.1031   0.0704   0.0758   0.0977   0.1326   0.1015   2.9007   1.1445   3.4003   1.1978 -0.4996028 1.656676 
1 1 1    8   43   24 o   2.9148   0.8092   0.0770   0.0693   0.0625   0.0976   0.0916   0.0983   2.7985   1.1294   3.0311   1.1592 -0.2325692 1.618412 
1 1 1    8   43   25 o   4.6661   0.6341   0.2442   0.0577   0.2641   0.0798   0.2223   0.0836   4.9424   0.8076   4.3898   0.9779 0.5526156 1.268267 
1 1 1    8   43   26 o   3.2351   0.7573   0.1174   0.0579   0.0890   0.0803   0.1482   0.0836   2.9192   1.0613   3.5510   1.0805 -0.6317961 1.514546 
1 1 1    8   43   27 o   2.6426   0.7475   0.0550   0.0602   0.0711   0.0786   0.0322   0.0936   2.7368   1.0397   2.5484   1.0742 0.1883733 1.494993 
1 1 1    8   43   28 o   3.4007   0.7256   0.1340   0.0536   0.1196   0.0756   0.1486   0.0762   3.2315   1.0350   3.5699   1.0171 -0.3383775 1.451149 
1 1 1    8   43   29 o   2.3196   0.6770   0.0267   0.0516   0.0538   0.0745   0.0017   0.0715   2.5448   1.0006   2.0943   0.9120 0.4504552 1.353924 
1 1 1    8   43   30 o   3.0673   0.6869   0.1046   0.0490   0.1404   0.0688   0.0676   0.0698   3.4901   0.9569   2.6445   0.9858 0.8456168 1.373822 
1 1 1    8   43   31 o   1.9619   0.6090  -0.0217   0.0485  -0.0738   0.0679   0.0327   0.0694   1.6132   0.7687   2.3106   0.9447 -0.6974411 1.217969 
1 1 1    8   43   32 o   1.8572   0.5888  -0.0222   0.0460   0.0036   0.0646  -0.0487   0.0655   2.0170   0.8725   1.6973   0.7910 0.3197424 1.177677 
1 1 1    8   43   33 o   2.5317   0.6524   0.0619   0.0430   0.0499   0.0585   0.0761   0.0634   2.3674   0.8974   2.6960   0.9471 -0.3285604 1.304753 
1 1 1    8   44    0 o   1.6220   0.7810  -0.0326   0.1046  -0.0326   0.1046  -0.0326   0.1046   1.6220   1.1045   1.6220   1.1045 0.000000 0.000000 
1 1 1    8   44    1 o   6.6682   0.5552   0.4787   0.0737   0.4242   0.1028   0.5364   0.1058   6.2548   0.8215   7.0816   0.7471 -0.8267899 1.110416 
1 1 1    8   44    2 o   4.4845   0.8166   0.2428   0.0737   0.2466   0.1024   0.2388   0.1062   4.5349   1.1315   4.4341   1.1776 0.1007962 1.633157 
1 1 1    8   44    3 o   3.0427   0.8172   0.0716   0.0752  -0.0152   0.1041   0.1659   0.1086   2.3721   1.0623   3.7132   1.2421 -1.341123 1.634468 
1 1 1    8   44    4 o   7.5330   0.4779   0.5988   0.0719   0.5581   0.0997   0.6429   0.1037   7.2598   0.6870   7.8062   0.6644 -0.5463777 0.9557279 
1 1 1    8   44    5 o   3.9529   0.8700   0.1909   0.0762   0.1776   0.1075   0.2043   0.1079   3.8236   1.2357   4.0823   1.2250 -0.2587795 1.739956 
1 1 1    8   44    6 o   5.3729   0.7162   0.3324   0.0741   0.3286   0.1033   0.3365   0.1064   5.3473   1.0029   5.3986   1.0228 -0.5133629E-01 1.432494 
1 1 1    8   44    7 o   3.5984   0.8760   0.1510   0.0767   0.1827   0.1128   0.1238   0.1045   3.8660   1.2664   3.3307   1.2107 0.5352113 1.752055 
1 1 1    8   44    8 o   5.7498   0.6513   0.3700   0.0729   0.3415   0.1043   0.3972   0.1020   5.4598   0.9920   6.0397   0.8442 -0.5798612 1.302590 
1 1 1    8   44    9 o   2.9929   0.8311   0.0818   0.0734   0.1068   0.1032   0.0563   0.1044   3.1817   1.1958   2.8040   1.1546 0.3777080 1.662264 
1 1 1    8   44   10 o   3.0250   0.8342   0.0876   0.0729   0.0935   0.1003   0.0810   0.1061   3.0571   1.1706   2.9929   1.1888 0.6415987E-01 1.668415 
1 1 1    8   44   11 o   3.5835   0.8498   0.1514   0.0751   0.0921   0.1120   0.1999   0.1012   3.1071   1.2253   4.0599   1.1779 -0.9528131 1.699669 
1 1 1    8   44   12 o   5.7843   0.5931   0.3639   0.0682   0.3180   0.0952   0.4125   0.0979   5.3826   0.8841   6.1860   0.7910 -0.8034639 1.186253 
1 1 1    8   44   13 o   3.2082   0.7896   0.0990   0.0699   0.1915   0.0986   0.0056   0.0990   3.9822   1.1647   2.4343   1.0665 1.547837 1.579232 
1 1 1    8   44   14 o   2.8061   0.8131   0.0560   0.0734   0.0304   0.1036   0.0818   0.1039   2.6264   1.1194   2.9858   1.1795 -0.3594112 1.626143 
1 1 1    8   44   15 o   3.5273   0.8469   0.1459   0.0717   0.1641   0.1009   0.1274   0.1019   3.6994   1.1970   3.3551   1.1984 0.3443685 1.693787 
1 1 1    8   44   16 o   3.0107   0.7883   0.0742   0.0703   0.1646   0.0994  -0.0162   0.0994   3.7055   1.1872   2.3158   1.0374 1.389688 1.576573 
1 1 1    8   44   17 o   3.6564   0.7833   0.1490   0.0780   0.2747   0.1025  -0.0238   0.1201   4.8228   1.0883   2.4900   1.1268 2.332716 1.566536 
1 1 1    8   44   18 o   5.9749   0.6243   0.4022   0.0709   0.4689   0.0970   0.3260   0.1037   6.6300   0.7319   5.3199   1.0116 1.310133 1.248585 
1 1 1    8   44   19 o   3.0650   0.8300   0.0923   0.0725   0.1207   0.0995   0.0601   0.1057   3.2897   1.1831   2.8403   1.1644 0.4494133 1.659990 
1 1 1    8   44   20 o   2.5378   0.7665   0.0251   0.0690   0.0243   0.0981   0.0259   0.0969   2.5387   1.0860   2.5369   1.0820 0.1778364E-02 1.533059 
1 1 1    8   44   21 o   2.2358   0.7010  -0.0405   0.0660  -0.1182   0.0897   0.0513   0.0975   1.7558   0.8478   2.7158   1.1166 -0.9600637 1.401977 
1 1 1    8   44   22 o   3.6278   0.7815   0.1555   0.0618   0.1622   0.0889   0.1493   0.0859   3.6957   1.1124   3.5599   1.0981 0.1358626 1.563038 
1 1 1    8   44   23 o   3.0068   0.7863   0.0938   0.0632   0.0759   0.0920   0.1098   0.0870   2.8652   1.1155   3.1484   1.1086 -0.2832756 1.572680 
1 1 1    8   44   24 o   3.9719   0.7203   0.1844   0.0576   0.1938   0.0822   0.1753   0.0807   4.0750   1.0115   3.8687   1.0258 0.2062995 1.440581 
1 1 1    8   44   25 o   2.2073   0.6524   0.0132   0.0500   0.0539   0.0713  -0.0262   0.0702   2.5196   0.9819   1.8950   0.8592 0.6245615 1.304746 
1 1 1    8   44   26 o   2.5766   0.6917   0.0576   0.0514   0.0903   0.0689   0.0167   0.0772   2.8835   0.9895   2.2697   0.9667 0.6137705 1.383337 
1 1 1    8   44   27 o   2.4270   0.6624   0.0463   0.0474   0.0128   0.0688   0.0766   0.0653   2.1412   0.9125   2.7127   0.9604 -0.5714443 1.324745 
1 1 1    8   44   28 f   2.1792   0.6345   0.0238   0.0452   0.0034   0.0648   0.0432   0.0631   2.0173   0.8731   2.3410   0.9208 -0.3237619 1.268907 
1 1 1    8   44   29 o   1.9729   0.6073   0.0000   0.0448   0.0023   0.0626  -0.0024   0.0642   1.9788   0.8573   1.9671   0.8603 0.1165617E-01 1.214543 
1 1 1    8   45    0 o   4.0014   0.9752   0.2238   0.0992   0.2238   0.0992   0.2238   0.0992   4.0014   1.3791   4.0014   1.3791 0.000000 0.000000 
1 1 1    8   45    1 o   3.9032   0.8193   0.1834   0.0696   0.1479   0.0987   0.2184   0.0982   3.5416   1.1844   4.2648   1.1325 -0.7231159 1.638667 
1 1 1    8   45    2 o   2.6848   0.7942   0.0426   0.0715   0.0491   0.0994   0.0356   0.1029   2.7161   1.1236   2.6535   1.1227 0.6266570E-01 1.588357 
1 1 1    8   45    3 o   3.1734   0.8310   0.1057   0.0712   0.1377   0.0998   0.0725   0.1016   3.4452   1.1901   2.9016   1.1600 0.5435424 1.661903 
1 1 1    8   45    4 o   4.7617   0.7415   0.2652   0.0688   0.2556   0.0968   0.2750   0.0977   4.6653   1.0607   4.8581   1.0365 -0.1927652 1.483068 
1 1 1    8   45    5 o   3.1381   0.8172   0.0973   0.0698   0.0476   0.0957   0.1540   0.1021   2.6752   1.1044   3.6010   1.2049 -0.9257998 1.634446 
1 1 1    8   45    6 o   5.3628   0.6536   0.3246   0.0677   0.3682   0.0942   0.2779   0.0974   5.8360   0.8068   4.8896   1.0286 0.9464216 1.307218 
1 1 1    8   45    7 o   3.2311   0.8119   0.1094   0.0683   0.0594   0.0939   0.1656   0.0995   2.7468   1.1078   3.7154   1.1872 -0.9686575 1.623752 
1 1 1    8   45    8 o   7.4176   0.4475   0.5772   0.0661   0.5080   0.0918   0.6515   0.0952   6.9406   0.6617   7.8947   0.6028 -0.9541178 0.8950638 
1 1 1    8   45    9 o   3.8736   0.7917   0.1790   0.0688   0.2480   0.0959   0.1058   0.0987   4.5917   1.0638   3.1555   1.1729 1.436144 1.583467 
1 1 1    8   45   10 o   2.9018   0.7602   0.0669   0.0649   0.1503   0.0928  -0.0128   0.0908   3.5652   1.1476   2.2383   0.9974 1.326906 1.520467 
1 1 1    8   45   11 f   4.1737   0.7758   0.2070   0.0663   0.1703   0.0926   0.2456   0.0949   3.7747   1.1349   4.5726   1.0580 -0.7979279 1.551600 
1 1 1    8   45   12 o   2.1194   0.6799  -0.0777   0.0690  -0.2014   0.0997   0.0359   0.0956   1.6470   0.8150   2.5917   1.0886 -0.9446903 1.359900 
1 1 1    8   45   13 o   4.9642   0.6762   0.2809   0.0647   0.2841   0.0917   0.2777   0.0914   4.9958   0.9517   4.9326   0.9607 0.6324291E-01 1.352306 
1 1 1    8   45   14 o   2.3218   0.7143   0.0067   0.0620   0.0155   0.0865  -0.0025   0.0890   2.3642   1.0158   2.2793   1.0046 0.8484387E-01 1.428696 
1 1 1    8   45   15 o   4.6919   0.6320   0.2449   0.0579   0.2027   0.0799   0.2916   0.0841   4.1918   0.9709   5.1919   0.8095 -1.000066 1.264053 
1 1 1    8   45   16 o   2.0497   0.6527  -0.0242   0.0568  -0.0364   0.0798  -0.0117   0.0809   1.9723   0.9005   2.1272   0.9451 -0.1548587 1.305440 
1 1 1    8   45   17 o   2.4269   0.6954   0.0397   0.0527   0.0263   0.0746   0.0530   0.0745   2.3148   0.9664   2.5391   1.0002 -0.2242663 1.390853 
1 1 1    8   45   18 o   2.4299   0.6893   0.0428   0.0511   0.0520   0.0728   0.0339   0.0718   2.5141   0.9890   2.3457   0.9603 0.1683314 1.378548 
1 1 1    8   45   19 o   3.6844   0.6179   0.1529   0.0486   0.0794   0.0686   0.2271   0.0689   2.7615   0.9836   4.6073   0.7482 -1.845810 1.235773 
1 1 1    8   45   20 o   3.8452   0.6034   0.1671   0.0470   0.1054   0.0666   0.2286   0.0665   3.0558   0.9706   4.6347   0.7171 -1.578868 1.206754 
1 1 1    8   45   21 o   4.2438   0.5531   0.1943   0.0457   0.2336   0.0684   0.1626   0.0615   4.6797   0.7308   3.8079   0.8305 0.8718081 1.106256 
1 1 1    8   45   22 o   2.1767   0.6284   0.0112   0.0477  -0.0515   0.0694   0.0670   0.0656   1.7443   0.8135   2.6090   0.9581 -0.8646654 1.256896 
1 1 1    8   45   23 o   2.6210   0.6765   0.0680   0.0463   0.0767   0.0658   0.0594   0.0651   2.7165   0.9636   2.5254   0.9498 0.1911323 1.353022 
1 1 1    8   45   24 o   2.1020   0.6291   0.0144   0.0457   0.0178   0.0652   0.0110   0.0642   2.1361   0.8981   2.0678   0.8812 0.6838179E-01 1.258196 
1 1 1    8   46    0 o   1.3114   0.6414  -0.0410   0.0758  -0.0410   0.0758  -0.0410   0.0758   1.3114   0.9071   1.3114   0.9071 0.000000 0.000000 
1 1 1    8   46    1 o   2.5241   0.6872   0.0495   0.0513   0.0892   0.0723   0.0091   0.0729   2.8841   1.0110   2.1640   0.9312 0.7201426 1.374460 
1 1 1    8   46    2 o   3.7578   0.6728   0.1629   0.0507   0.1566   0.0724   0.1689   0.0709   3.6785   0.9706   3.8372   0.9319 -0.1586957 1.345508 
1 1 1    8   46    3 o   2.8105   0.7004   0.0784   0.0518   0.1223   0.0724   0.0325   0.0741   3.2622   1.0087   2.3587   0.9722 0.9034266 1.400889 
1 1 1    8   46    4 o   5.1941   0.4768   0.2846   0.0492   0.2460   0.0682   0.3268   0.0712   4.8117   0.7084   5.5765   0.6384 -0.7647915 0.9535826 
1 1 1    8   46    5 o   2.7917   0.6901   0.0737   0.0513   0.1298   0.0732   0.0195   0.0720   3.3519   1.0095   2.2315   0.9414 1.120335 1.380295 
1 1 1    8   46    6 o   3.7359   0.5980   0.1502   0.0541   0.0079   0.0759   0.2973   0.0772   2.1923   0.9469   5.2795   0.7307 -3.087181 1.196033 
1 1 1    8   46    7 o   2.5268   0.6965   0.0407   0.0550   0.0985   0.0772  -0.0191   0.0785   3.0028   1.0458   2.0509   0.9202 0.9519238 1.392999 
1 1 1    8   46    8 o   2.1479   0.6652  -0.0018   0.0548   0.0091   0.0769  -0.0130   0.0781   2.2126   0.9543   2.0832   0.9269 0.1293402 1.330361 
1 1 1    8   46    9 o   4.3665   0.5884   0.2106   0.0500   0.1645   0.0694   0.2605   0.0722   3.7911   0.9223   4.9419   0.7309 -1.150792 1.176812 
1 1 1    8   46   10 o   2.4290   0.6808   0.0430   0.0501   0.0672   0.0705   0.0183   0.0713   2.6444   0.9896   2.2135   0.9353 0.4308853 1.361672 
1 1 1    8   46   11 o   5.6129   0.4200   0.3324   0.0465   0.2813   0.0671   0.3798   0.0646   5.1698   0.6488   6.0561   0.5336 -0.8863316 0.8400189 
1 1 1    8   46   12 o   2.1695   0.6352   0.0129   0.0473  -0.0278   0.0656   0.0568   0.0682   1.8179   0.8262   2.5211   0.9651 -0.7031853 1.270469 
1 1 1    8   46   13 o   2.7824   0.7005   0.0711   0.0496   0.1233   0.0790   0.0371   0.0637   3.2755   1.0591   2.2893   0.9171 0.9862361 1.400974 
1 1 1    8   46   14 o   1.7157   0.5615  -0.0449   0.0461  -0.0576   0.0655  -0.0325   0.0650   1.6507   0.7748   1.7806   0.8128 -0.1298670 1.122936 
1 1 1    8   46   15 o   2.0177   0.6088   0.0086   0.0436  -0.0035   0.0621   0.0202   0.0611   1.9292   0.8449   2.1062   0.8768 -0.1770389 1.217599 
1 1 1    8   46   16 f   2.6207   0.6478   0.0677   0.0457   0.1075   0.0598   0.0116   0.0709   3.0827   0.9089   2.1587   0.9234 0.9240112 1.295644 
1 1 1    8   46   17 o   1.7602   0.5606  -0.0218   0.0420  -0.0128   0.0588  -0.0312   0.0599   1.8114   0.8051   1.7089   0.7803 0.1025594 1.121249 
1 1 1    8   46   18 o   2.0054   0.5998   0.0111   0.0416  -0.0009   0.0576   0.0242   0.0602   1.8809   0.8187   2.1299   0.8768 -0.2489580 1.199561 
1 1 1    8   47    0 o   3.1514   0.7666   0.1350   0.0614   0.1350   0.0614   0.1350   0.0614   3.1514   1.0841   3.1514   1.0841 0.000000 0.000000 
1 1 1    8   47    1 o   2.3062   0.6474   0.0248   0.0483  -0.0280   0.0677   0.0796   0.0689   1.8477   0.8396   2.7647   0.9857 -0.9169924 1.294811 
1 1 1    8   47    2 o   2.1873   0.6436   0.0169   0.0482   0.0496   0.0671  -0.0178   0.0693   2.4416   0.9524   1.9331   0.8660 0.5084637 1.287262 
1 1 1    8   47    3 o   2.7783   0.6728   0.0754   0.0478   0.0305   0.0659   0.1255   0.0695   2.2522   0.9206   3.3043   0.9814 -1.052176 1.345637 
1 1 1    8   47    4 o   1.9176   0.6031  -0.0135   0.0466  -0.0263   0.0656  -0.0004   0.0662   1.8266   0.8292   2.0086   0.8759 -0.1819589 1.206137 
1 1 1    8   47    5 o   2.1680   0.6259   0.0250   0.0436   0.0044   0.0615   0.0459   0.0619   1.9788   0.8533   2.3571   0.9158 -0.3783332 1.251769 
1 1 1    8   47    6 o   2.7379   0.6525   0.0805   0.0425   0.0712   0.0596   0.0902   0.0605   2.6190   0.9180   2.8568   0.9275 -0.2378647 1.305007 
1 1 1    8   47    7 o   2.1028   0.5973   0.0185   0.0409   0.0597   0.0583  -0.0215   0.0575   2.4764   0.9039   1.7291   0.7810 0.7473692 1.194571 
1 1 1    8   47    8 o   2.5382   0.6159   0.0634   0.0399   0.0978   0.0561   0.0282   0.0567   2.9528   0.8826   2.1236   0.8592 0.8292589 1.231762 
1 1 1    8   47    9 o   3.2491   0.8891   0.0967   0.0812   0.1626   0.1315   0.0562   0.1031   3.7039   1.3574   2.7943   1.1488 0.9096484 1.778252 
1 1 1    9    1    0 o  425.642   2.6694  1812.27   32.132  1812.27   32.132  1812.27   32.132  425.642   3.7752  425.642   3.7752 0.000000 0.000000 
1 1 1    9    1    1 o  520.247   2.6031  2705.44   27.072  2752.50   39.021  2661.77   37.590  524.606   3.7191  515.888   3.6432 8.717224 5.206234 
1 1 1    9    1    2 o  364.115   1.9820  1325.90   14.433  1324.69   20.367  1327.12   20.456  363.949   2.7981  364.281   2.8078 -0.3325195 3.963983 
1 1 1    9    1    3 o  138.985   1.6600  193.687   4.6020  203.279   6.3880  183.338   6.6355  142.572   2.2403  135.398   2.4504 7.173920 3.320097 
1 1 1    9    1    4 o  502.218   2.6457  2522.91   26.463  2519.67   39.245  2525.60   35.836  501.919   3.9095  502.516   3.5657 -0.5974121 5.291302 
1 1 1    9    1    5 o  410.814   2.1012  1686.98   17.256  1715.23   24.866  1660.73   23.965  414.130   3.0022  407.499   2.9405 6.630859 4.202347 
1 1 1    9    1    6 o  484.783   2.6736  2350.50   25.921  2338.86   36.469  2362.40   36.850  483.569   3.7708  485.996   3.7912 -2.426910 5.347139 
1 1 1    9    1    7 o  629.527   3.1089  3963.78   39.138  3933.25   54.857  3995.44   55.856  627.059   4.3741  631.995   4.4190 -4.936035 6.217797 
1 1 1    9    1    8 o  651.830   3.3619  4250.15   43.823  4218.94   61.452  4282.44   62.511  649.397   4.7315  654.263   4.7772 -4.866333 6.723717 
1 1 1    9    1    9 f  148.664   1.8864  222.527   5.5321  211.341   8.4369  230.963   7.3271  145.362   2.9020  151.965   2.4108 -6.602783 3.772763 
1 1 1    9    1   10 o  279.936   1.7200  783.355   9.6151  790.792   14.021  776.753   13.211  281.188   2.4931  278.683   2.3702 2.504944 3.440006 
1 1 1    9    1   11 o  583.053   3.3264  3401.07   38.784  3429.19   55.439  3374.11   54.276  585.411   4.7350  580.695   4.6734 4.715881 6.652887 
1 1 1    9    1   12 o  528.660   3.0313  2796.14   32.048  2810.26   45.654  2782.41   44.999  529.975   4.3072  527.345   4.2666 2.630310 6.062652 
1 1 1    9    1   13 o  172.927   1.3454  298.863   4.6494  294.288   6.4252  303.891   6.7363  171.539   1.8728  174.315   1.9322 -2.775742 2.690877 
1 1 1    9    1   14 o  366.715   2.1688  1343.88   15.896  1312.60   21.984  1378.14   23.011  362.250   3.0344  371.181   3.0997 -8.930664 4.337696 
1 1 1    9    1   15 o  293.461   1.9341  862.049   11.241  856.500   17.104  866.269   14.915  292.624   2.9225  294.297   2.5341 -1.672943 3.868147 
1 1 1    9    1   16 o  296.092   1.7147  876.827   10.154  870.999   14.323  882.715   14.397  295.103   2.4268  297.081   2.4232 -1.978210 3.429425 
1 1 1    9    1   17 o  338.889   1.9727  1148.94   13.349  1144.27   19.417  1153.12   18.382  338.234   2.8704  339.544   2.7069 -1.309174 3.945452 
1 1 1    9    1   18 f  106.189   1.1772  112.526   2.4958  116.758   3.6603  108.849   3.4120  108.051   1.6938  104.327   1.6352 3.723770 2.354321 
1 1 1    9    1   19 o  519.065   2.9844  2695.17   30.980  2686.74   43.515  2703.84   44.114  518.242   4.1984  519.887   4.2427 -1.645081 5.968805 
1 1 1    9    1   20 o   64.915   1.9134   42.130   2.4836   41.416   3.4685   42.880   3.5580   64.351   2.6950   65.478   2.7169 -1.127121 3.826832 
1 1 1    9    1   21 o  1140.59   6.1070 13024.65  138.566 13013.37  186.527 13038.54  206.990  1140.11   8.1802  1141.06   9.0700 -0.9526367 12.21399 
1 1 1    9    1   22 o  378.834   2.0189  1435.14   15.294  1425.07   21.399  1445.65   21.866  377.477   2.8345  380.191   2.8756 -2.714569 4.037753 
1 1 1    9    1   23 o  107.961   1.3199  115.857   2.8235  111.675   3.7182  121.554   4.3394  105.674   1.7593  110.248   1.9680 -4.574585 2.639724 
1 1 1    9    1   24 o  503.011   2.6182  2531.71   26.253  2519.18   38.679  2542.42   35.748  501.851   3.8536  504.171   3.5452 -2.319183 5.236308 
1 1 1    9    1   25 o   78.383   1.8090   61.605   2.8040   60.360   4.2772   62.544   3.7133   77.686   2.7529   79.081   2.3478 -1.394371 3.618050 
1 1 1    9    1   26 o  169.191   1.4901  286.532   5.0131  288.671   6.7498  283.902   7.4866  169.896   1.9864  168.485   2.2217 1.410919 2.980277 
1 1 1    9    1   27 o   19.237   4.6937   3.2724   2.2244   4.2644   3.1213   2.2488   3.1707   20.864   6.6492   17.610   6.6266 3.253862 9.387472 
1 1 1    9    1   28 o  467.679   2.7225  2180.39   25.186  2238.77   38.819  2137.95   33.097  473.054   4.1030  462.304   3.5796 10.75049 5.444996 
1 1 1    9    1   29 o  524.099   2.8473  2747.71   29.843  2770.35   42.520  2725.73   41.896  526.226   4.0400  521.972   4.0132 4.253601 5.694539 
1 1 1    9    1   30 o  131.275   1.6150  172.513   4.1217  173.027   5.2494  171.687   6.6557  131.532   1.9955  131.018   2.5400 0.5146484 3.230095 
1 1 1    9    1   31 o  353.371   2.1545  1249.82   15.213  1269.60   21.169  1228.70   21.877  356.266   2.9710  350.477   3.1210 5.789917 4.309012 
1 1 1    9    1   32 o  120.332   1.7966  144.928   4.3194  147.321   6.0037  142.361   6.2190  121.363   2.4734  119.301   2.6065 2.061951 3.593262 
1 1 1    9    1   33 o  283.043   1.6919  801.812   9.5681  813.944   13.302  788.805   13.773  285.265   2.3316  280.822   2.4522 4.443115 3.383721 
1 1 1    9    1   34 o   47.053   2.2251   22.142   2.0882   24.424   2.9962   19.987   2.9119   49.410   3.0320   44.696   3.2575 4.713837 4.450198 
1 1 1    9    1   35 o  207.693   1.3162  431.369   5.4665  441.640   7.7849  421.378   7.6779  210.132   1.8524  205.255   1.8703 4.877350 2.632399 
1 1 1    9    1   36 o  439.115   2.4537  1929.90   21.546  1885.63   30.378  1974.71   30.565  434.045   3.4994  444.186   3.4406 -10.14124 4.907465 
1 1 1    9    1   37 o  185.765   1.6006  344.856   5.9354  351.316   8.7013  339.235   8.1170  187.387   2.3218  184.142   2.2040 3.245346 3.201274 
1 1 1    9    1   38 o   94.191   1.2032   88.400   2.2613   93.745   3.3411   83.882   3.0717   96.807   1.7257   91.574   1.6772 5.233360 2.406410 
1 1 1    9    1   39 o  148.134   1.0951  219.542   3.2437  221.688   4.5508  217.325   4.6246  148.871   1.5284  147.397   1.5688 1.473511 2.190241 
1 1 1    9    1   40 o   95.522   1.0516   91.425   1.9883   92.354   2.6365   90.200   3.0276   96.088   1.3719   94.956   1.5942 1.131889 2.103264 
1 1 1    9    1   41 o  199.115   1.2589  396.479   5.0118  405.353   7.1926  388.104   6.9875  201.279   1.7867  196.951   1.7739 4.328445 2.517767 
1 1 1    9    1   42 o  102.422   0.9297  104.845   1.9026  102.923   2.6242  106.976   2.7625  101.433   1.2935  103.410   1.3357 -1.976585 1.859381 
1 1 1    9    1   43 o  143.015   0.9902  204.338   2.8294  198.428   3.8956  210.937   4.1162  140.830   1.3831  145.199   1.4174 -4.369476 1.980409 
1 1 1    9    1   44 o  173.487   1.0745  300.838   3.7183  296.675   5.0618  305.717   5.4800  172.188   1.4699  174.785   1.5676 -2.596756 2.148946 
1 1 1    9    1   45 o   78.063   0.8353   60.988   1.3002   61.263   1.7737   60.670   1.9114   78.254   1.1333   77.872   1.2273 0.3824463 1.670534 
1 1 1    9    1   46 o  143.932   0.9515  207.262   2.7380  205.736   3.8160  208.882   3.9308  143.387   1.3307  144.477   1.3603 -1.090042 1.902939 
1 1 1    9    1   47 o   94.576   0.7780   89.500   1.4708   89.682   2.0488   89.306   2.1127   94.676   1.0820   94.476   1.1181 0.2000809 1.555928 
1 1 1    9    1   48 o   39.001   0.9734   15.408   0.7459   16.382   0.9867   14.110   1.1396   40.460   1.2193   37.542   1.5177 2.918118 1.946853 
1 1 1    9    1   49 o   45.440   0.8224   20.659   0.7353   20.639   0.9575   20.689   1.1480   45.416   1.0542   45.465   1.2625 -0.4906464E-01 1.644746 
1 1 1    9    1   50 o   40.339   0.8483   16.229   0.6704   16.005   0.8622   16.572   1.0660   39.992   1.0779   40.686   1.3101 -0.6943398 1.696523 
1 1 1    9    1   51 o   21.714   1.3737   4.7883   0.5836   5.0567   0.7633   4.4106   0.9054   22.463   1.6989   20.965   2.1593 1.497696 2.747486 
1 1 1    9    1   52 o   65.905   0.6655   43.426   0.8712   43.106   1.1642   43.832   1.3134   65.633   0.8869   66.178   0.9923 -0.5450363 1.330910 
1 1 1    9    1   53 o   39.970   0.7082   16.019   0.5604   16.183   0.7435   15.803   0.8527   40.211   0.9245   39.730   1.0731 0.4816132 1.416433 
1 1 1    9    1   54 o   14.383   1.5704   2.0802   0.4311   1.5341   0.5751   2.7802   0.6512   12.128   2.4567   16.637   1.9569 -4.508860 3.140862 
1 1 1    9    1   55 o   18.756   1.1221   3.4477   0.4160   2.9373   0.5423   4.1771   0.6483   17.109   1.5849   20.403   1.5889 -3.293587 2.244185 
1 1 1    9    1   56 o   57.304   0.5315   32.868   0.6091   32.883   0.8634   32.852   0.8594   57.317   0.7531   57.290   0.7501 0.2705002E-01 1.062926 
1 1 1    9    1   57 o   24.912   0.8229   6.2245   0.4069   6.2061   0.6136   6.2389   0.5437   24.876   1.2333   24.949   1.0896 -0.7359886E-01 1.645710 
1 1 1    9    1   58 o   43.115   0.5541   18.716   0.4697   18.058   0.7279   19.186   0.6148   42.456   0.8572   43.775   0.7023 -1.319336 1.108128 
1 1 1    9    1   59 o   32.346   0.5876   10.518   0.3713   10.326   0.5896   10.644   0.4780   32.094   0.9185   32.599   0.7332 -0.5053749 1.175255 
1 1 1    9    1   60 o   15.417   1.0206   2.3747   0.3113   2.5238   0.4827   2.2687   0.4072   15.821   1.5256   15.013   1.3563 0.8078861 2.041280 
1 1 1    9    1   61 o   25.299   0.6026   6.4471   0.2991   6.2920   0.4680   6.5542   0.3890   25.032   0.9347   25.566   0.7607 -0.5341797 1.205168 
1 1 1    9    1   62 o   11.604   1.2169   1.3921   0.2734   1.1665   0.3826   1.6272   0.3907   10.540   1.8830   12.669   1.5419 -2.129246 2.433720 
1 1 1    9    1   63 o   48.577   0.4211   23.821   0.3994   22.890   0.6313   24.442   0.5157   47.765   0.6608   49.389   0.5221 -1.623302 0.8421493 
1 1 1    9    1   64 o   4.8872   1.3735   0.1326   0.1976   0.1884   0.3131   0.0957   0.2547   5.2756   2.0571   4.4987   1.8205 0.7768917 2.746980 
1 1 1    9    1   65 o   34.189   0.3437   11.828   0.2272   11.292   0.3680   12.158   0.2888   33.545   0.5485   34.833   0.4145 -1.288418 0.6874772 
1 1 1    9    1   66 o   15.313   0.5388   2.3600   0.1593   2.3818   0.2625   2.3474   0.2003   15.353   0.8550   15.274   0.6558 0.7854843E-01 1.077538 
1 1 1    9    1   67 o   4.0040   1.1859   0.0450   0.1597  -0.0673   0.2657   0.1087   0.1999   3.8763   1.7185   4.1316   1.6348 -0.2553022 2.371894 
1 1 1    9    1   68 o   4.2822   1.1832   0.1371   0.1413   0.0302   0.2697   0.1775   0.1658   4.2311   1.8049   4.3334   1.5304 -0.1022520 2.366383 
1 1 1    9    1   69 o   8.6648   0.9178   0.9188   0.1276   0.5619   0.2342   1.0696   0.1522   7.0724   1.6789   10.257   0.7421 -3.184781 1.835576 
1 1 1    9    1   70 o   16.292   0.3680   2.7509   0.0965   2.5629   0.2097   2.8014   0.1087   15.879   0.6603   16.704   0.3253 -0.8248940 0.7360191 
1 1 1    9    1   71 f   8.9601   0.6879   0.8970   0.1003   0.7333   0.2050   0.9486   0.1150   8.2630   1.2402   9.6572   0.5956 -1.394240 1.375762 
1 1 1    9    1   72 o   12.015   0.4461   1.5417   0.0862   1.3660   0.1843   1.5910   0.0976   11.471   0.8031   12.558   0.3885 -1.086433 0.8921470 
1 1 1    9    1   73 o   8.5689   0.6206   0.8915   0.0835   0.5662   0.1643   1.0048   0.0970   7.1980   1.1414   9.9399   0.4879 -2.741845 1.241264 
1 1 1    9    1   74 o   5.3468   0.8878   0.3500   0.0851   0.2961   0.1731   0.3671   0.0977   4.8258   1.5686   5.8678   0.8321 -1.041918 1.775631 
1 1 1    9    1   75 o   9.1683   0.4724   1.0016   0.0475   0.7468   0.1500   1.0301   0.0501   8.2261   0.9117   10.111   0.2478 -1.884507 0.9447549 
1 1 1    9    1   76 o   2.9708   0.8774   0.0627   0.0850   0.0512   0.1421   0.0691   0.1061   3.0361   1.3030   2.9055   1.1754 0.1306772 1.754851 
1 1 1    9    1   77 o   5.3128   0.5660   0.2929   0.0563   0.1966   0.0722   0.4426   0.0900   4.1657   0.8924   6.4599   0.6965 -2.294172 1.132094 
1 1 1    9    1   78 o   2.6881   0.7674   0.0546   0.0642   0.0357   0.0923   0.0722   0.0892   2.5607   1.0725   2.8155   1.0979 -0.2548444 1.534804 
1 1 1    9    1   79 o   2.7708   0.7421   0.0713   0.0590   0.0225   0.0923   0.1050   0.0767   2.4703   1.0548   3.0714   1.0442 -0.6010878 1.484283 
1 1 1    9    1   80 o   2.6280   0.7593   0.0482   0.0627   0.0463   0.0821   0.0509   0.0970   2.5472   1.0324   2.7089   1.1138 -0.1616678 1.518680 
1 1 1    9    1   81 o   2.2152   0.6694   0.0113   0.0529  -0.0073   0.0739   0.0310   0.0759   2.0648   0.9119   2.3655   0.9802 -0.3006103 1.338782 
1 1 1    9    1   82 o   4.9971   0.4207   0.2783   0.0379   0.2130   0.0651   0.3119   0.0467   4.4704   0.7277   5.5239   0.4225 -1.053481 0.8414683 
1 1 1    9    2    0 o  644.526   3.1900  4155.32   58.147  4155.32   58.147  4155.32   58.147  644.526   4.5113  644.526   4.5113 0.000000 0.000000 
1 1 1    9    2    1 o   86.125   1.5072   74.153   2.5953   71.682   3.6363   76.719   3.7053   84.662   2.1476   87.587   2.1152 -2.924576 3.014332 
1 1 1    9    2    2 o  708.191   3.4887  5016.40   49.408  5057.16   70.523  4977.11   69.241  711.015   4.9593  705.368   4.9081 5.647461 6.977442 
1 1 1    9    2    3 o  225.063   1.4239  506.362   6.4072  499.182   8.9253  513.996   9.2035  223.417   1.9974  226.708   2.0298 -3.290741 2.847800 
1 1 1    9    2    4 o  835.183   4.0893  6978.36   68.301  6932.72   95.855  7025.43   97.345  832.411   5.7577  837.955   5.8085 -5.543640 8.178598 
1 1 1    9    2    5 o  316.623   1.9144  1001.48   12.088  1017.26   17.844  988.105   16.433  318.923   2.7976  314.323   2.6140 4.600708 3.828773 
1 1 1    9    2    6 o  266.344   2.5077  710.562   13.289  699.312   19.740  719.887   17.972  264.409   3.7329  268.278   3.3495 -3.868439 5.015373 
1 1 1    9    2    7 o  369.859   2.2132  1367.86   16.369  1348.99   22.882  1387.64   23.425  367.247   3.1153  372.471   3.1446 -5.223022 4.426461 
1 1 1    9    2    8 o  363.239   2.1781  1318.94   15.813  1340.82   22.845  1298.80   21.911  366.129   3.1197  360.348   3.0403 5.780823 4.356163 
1 1 1    9    2    9 o  508.581   2.9368  2587.71   29.872  2579.06   42.148  2596.45   42.344  507.727   4.1507  509.436   4.1559 -1.709015 5.873675 
1 1 1    9    2   10 o  448.972   2.6975  2016.70   24.186  2018.42   33.314  2014.79   35.170  449.179   3.7083  448.765   3.9185 0.4142456 5.395004 
1 1 1    9    2   11 o  250.982   1.8423  630.586   9.1527  626.219   13.956  633.883   12.124  250.215   2.7888  251.749   2.4080 -1.533630 3.684532 
1 1 1    9    2   12 o  113.555   1.3573  128.897   3.0797  130.407   4.4649  127.526   4.2534  114.189   1.9550  112.922   1.8833 1.267960 2.714611 
1 1 1    9    2   13 o  462.336   2.6788  2137.82   24.763  2115.09   34.518  2161.93   35.544  459.806   3.7535  464.866   3.8230 -5.060211 5.357665 
1 1 1    9    2   14 o  372.915   2.1005  1390.87   15.665  1382.49   21.964  1399.56   22.347  371.772   2.9540  374.058   2.9871 -2.286499 4.201068 
1 1 1    9    2   15 o  229.801   1.4510  528.157   6.6685  530.255   9.4112  526.042   9.4501  230.259   2.0436  229.342   2.0603 0.9168854 2.901907 
1 1 1    9    2   16 o  466.203   2.5570  2174.12   23.841  2167.12   33.534  2181.27   33.900  465.445   3.6024  466.961   3.6299 -1.516022 5.114005 
1 1 1    9    2   17 o  834.220   4.2571  6964.26   71.018  7022.77  101.379  6907.87   99.517  837.657   6.0514  830.783   5.9893 6.873779 8.514155 
1 1 1    9    2   18 o  355.031   2.0348  1259.45   14.325  1251.30   19.027  1270.13   21.766  353.709   2.6896  356.353   3.0541 -2.643921 4.069570 
1 1 1    9    2   19 o  318.945   1.6794  1017.35   10.713  1021.45   15.192  1013.30   15.109  319.584   2.3768  318.307   2.3733 1.276306 3.358829 
1 1 1    9    2   20 o  538.784   2.6731  2903.59   28.804  2900.86   40.644  2906.34   40.826  538.530   3.7736  539.037   3.7870 -0.5076294 5.346135 
1 1 1    9    2   21 o  311.158   1.8597  968.663   11.547  973.848   15.831  962.768   16.879  312.049   2.5367  310.266   2.7200 1.782593 3.719307 
1 1 1    9    2   22 o  224.994   1.6138  507.188   7.0723  510.365   9.0441  502.186   11.347  225.905   2.0017  224.084   2.5318 1.821640 3.227526 
1 1 1    9    2   23 o  538.481   2.6673  2900.25   28.725  2893.14   40.477  2907.46   40.771  537.816   3.7631  539.145   3.7811 -1.328552 5.334588 
1 1 1    9    2   24 o  807.495   4.0320  6524.42   65.062  6520.07   93.942  6528.44   90.196  807.227   5.8188  807.764   5.5831 -0.5368042 8.064095 
1 1 1    9    2   25 o  485.028   2.4170  2352.50   23.442  2379.57   33.563  2326.71   32.755  487.752   3.4406  482.305   3.3957 5.446503 4.834075 
1 1 1    9    2   26 o  693.630   3.5534  4813.58   49.292  4844.72   70.196  4783.29   69.231  695.842   5.0440  691.419   5.0065 4.422485 7.106788 
1 1 1    9    2   27 f  453.202   2.5609  2053.75   23.172  2068.53   33.835  2040.70   31.800  454.733   3.7203  451.671   3.5203 3.061462 5.121829 
1 1 1    9    2   28 o  152.855   1.5987  233.752   4.8857  237.248   6.8507  230.135   6.9696  154.018   2.2240  151.691   2.2973 2.327194 3.197455 
1 1 1    9    2   29 o  328.150   2.1113  1077.18   13.743  1077.83   18.305  1076.34   20.806  328.268   2.7881  328.031   3.1713 0.2370605 4.222637 
1 1 1    9    2   30 o  358.844   2.3423  1288.38   16.784  1283.14   24.406  1293.08   23.117  358.149   3.4073  359.540   3.2148 -1.391296 4.684536 
1 1 1    9    2   31 o  712.812   3.8204  5085.56   54.461  5061.68   76.522  5110.08   77.526  711.119   5.3804  714.505   5.4252 -3.386047 7.640760 
1 1 1    9    2   32 o  219.620   1.5975  481.306   6.9075  476.190   8.9857  488.697   10.800  218.200   2.0590  221.040   2.4430 -2.839462 3.194958 
1 1 1    9    2   33 o  467.313   2.5501  2184.72   23.830  2166.25   33.341  2204.00   34.071  465.297   3.5828  469.329   3.6298 -4.032379 5.100173 
1 1 1    9    2   34 o  106.602   1.3407  113.672   2.8580  114.304   4.0126  113.020   4.0716  106.904   1.8767  106.301   1.9151 0.6027222 2.681381 
1 1 1    9    2   35 o  305.029   1.7379  930.757   10.601  928.907   14.899  932.654   15.088  304.723   2.4447  305.336   2.4707 -0.6127930 3.475745 
1 1 1    9    2   36 o  178.006   1.4302  315.910   5.0425  324.391   7.7311  309.631   6.6523  180.074   2.1466  175.938   1.8905 4.136887 2.860453 
1 1 1    9    2   37 o  272.406   1.5661  742.244   8.5311  753.415   12.176  731.474   11.956  274.418   2.2186  270.393   2.2109 4.024750 3.132115 
1 1 1    9    2   38 o   84.535   1.3556   71.590   2.2725   72.278   3.0315   70.707   3.4336   85.002   1.7832   84.068   2.0421 0.9333191 2.711102 
1 1 1    9    2   39 o  146.316   1.3824  213.418   3.9645  218.025   6.2957  210.390   5.1035  147.612   2.1325  145.018   1.7596 2.593872 2.764748 
1 1 1    9    2   40 o  127.892   1.1206  162.757   2.7961  159.772   3.5649  167.528   4.5076  126.381   1.4104  129.402   1.7417 -3.020584 2.241143 
1 1 1    9    2   41 o  155.680   1.1162  242.268   3.4685  245.581   5.0835  239.382   4.7445  156.673   1.6223  154.686   1.5336 1.986069 2.232453 
1 1 1    9    2   42 o  159.815   1.0799  255.560   3.4512  256.821   4.8505  254.266   4.9115  160.215   1.5137  159.415   1.5405 0.8003387 2.159736 
1 1 1    9    2   43 f   85.675   0.8982   73.246   1.5347   71.092   2.0813   75.813   2.2721   84.299   1.2344   87.051   1.3050 -2.752014 1.796372 
1 1 1    9    2   44 o   59.437   0.9643   35.107   1.1390   33.347   1.5132   37.406   1.7300   57.732   1.3105   61.142   1.4148 -3.409615 1.928503 
1 1 1    9    2   45 o  129.738   0.9225  168.363   2.3919  167.046   3.3130  169.797   3.4568  129.210   1.2820  130.267   1.3268 -1.056839 1.844999 
1 1 1    9    2   46 o   29.031   1.4500   8.4684   0.8292   8.5977   1.0872   8.2887   1.2821   29.301   1.8552   28.761   2.2289 0.5401211 2.899974 
1 1 1    9    2   47 o   23.533   1.5944   5.6051   0.7397   5.9316   0.9849   5.1825   1.1205   24.333   2.0238   22.734   2.4644 1.598186 3.188843 
1 1 1    9    2   48 o   81.087   0.7412   65.799   1.2016   66.329   1.6829   65.249   1.7163   81.420   1.0334   80.754   1.0627 0.6668167 1.482307 
1 1 1    9    2   49 o  127.122   0.8710  161.574   2.2055  159.888   2.9803  163.615   3.2792  126.395   1.1789  127.850   1.2824 -1.454933 1.741998 
1 1 1    9    2   50 o   67.256   0.7677   45.132   1.0195   44.429   1.3344   46.118   1.5801   66.633   1.0013   67.880   1.1639 -1.246704 1.535355 
1 1 1    9    2   51 o   40.599   0.8798   16.683   0.7014   17.588   0.9237   15.451   1.0777   41.919   1.1018   39.279   1.3718 2.639397 1.759536 
1 1 1    9    2   52 o   77.334   0.7633   59.868   1.1805   59.946   1.6745   59.790   1.6645   77.384   1.0819   77.284   1.0769 0.1003494 1.526533 
1 1 1    9    2   53 o   40.379   0.7576   16.378   0.6026   16.642   0.7903   16.010   0.9313   40.774   0.9691   39.984   1.1646 0.7907257 1.515113 
1 1 1    9    2   54 o   32.276   0.7899   10.426   0.5062   10.373   0.6754   10.493   0.7645   32.186   1.0492   32.366   1.1810 -0.1797218 1.579730 
1 1 1    9    2   55 o   30.741   0.7527   9.4727   0.4596   9.5278   0.6158   9.4034   0.6905   30.845   0.9982   30.636   1.1269 0.2082443 1.505467 
1 1 1    9    2   56 o   49.271   0.5404   24.311   0.5321   24.576   0.7402   24.027   0.7655   49.550   0.7469   48.992   0.7813 0.5584106 1.080846 
1 1 1    9    2   57 o   15.732   1.2381   2.6300   0.3650   3.4987   0.5015   1.6514   0.5323   18.670   1.3431   12.794   2.0803 5.876301 2.476229 
1 1 1    9    2   58 o   35.023   0.5711   12.239   0.3993   13.225   0.5860   11.384   0.5455   36.336   0.8064   33.711   0.8090 2.624687 1.142261 
1 1 1    9    2   59 f   20.464   0.8073   4.2368   0.3278   4.6175   0.4510   3.8102   0.4774   21.452   1.0512   19.475   1.2256 1.976992 1.614659 
1 1 1    9    2   60 o   24.506   0.7090   6.0863   0.3420   5.6674   0.5222   6.4009   0.4526   23.750   1.0993   25.261   0.8958 -1.510199 1.418025 
1 1 1    9    2   61 o   32.733   0.5319   10.777   0.3461   10.426   0.5139   11.068   0.4683   32.239   0.7970   33.227   0.7047 -0.9882851 1.063831 
1 1 1    9    2   62 o   16.104   0.8186   2.5782   0.2611   2.8784   0.4050   2.3646   0.3416   16.890   1.1988   15.318   1.1149 1.572366 1.637125 
1 1 1    9    2   63 o   14.600   0.8578   2.1812   0.2452   2.0205   0.3799   2.2960   0.3211   14.115   1.3457   15.086   1.0642 -0.9711933 1.715618 
1 1 1    9    2   64 o   5.5681   1.4493   0.2501   0.2088   0.3394   0.3364   0.1942   0.2662   6.0908   2.1766   5.0455   1.9142 1.045226 2.898608 
1 1 1    9    2   65 o   6.5546   1.3601   0.4501   0.1867   0.5087   0.2975   0.4121   0.2397   6.8858   2.0262   6.2234   1.8148 0.6623530 2.720114 
1 1 1    9    2   66 o   5.0298   1.2785   0.2103   0.1773   0.0073   0.2712   0.3617   0.2342   4.2029   1.8020   5.8566   1.8141 -1.653674 2.556928 
1 1 1    9    2   67 o   4.9889   1.2569   0.2253   0.1684   0.0443   0.2665   0.3456   0.2172   4.2887   1.8103   5.6892   1.7442 -1.400477 2.513801 
1 1 1    9    2   68 o   17.121   0.4941   3.1613   0.1404   2.6074   0.2826   3.3430   0.1619   16.001   0.8830   18.241   0.4436 -2.240700 0.9881765 
1 1 1    9    2   69 o   9.1689   0.8802   0.9428   0.1352   0.7795   0.2533   1.0079   0.1599   8.3999   1.5660   9.9378   0.8043 -1.537941 1.760433 
1 1 1    9    2   70 o   9.5421   0.7248   1.0038   0.1184   0.8338   0.2266   1.0676   0.1389   8.8454   1.2811   10.239   0.6784 -1.393351 1.449609 
1 1 1    9    2   71 o   16.602   0.3554   2.9383   0.0887   2.5677   0.2067   3.0220   0.0982   15.855   0.6519   17.349   0.2831 -1.494145 0.7107302 
1 1 1    9    2   72 o   9.0730   0.6266   0.9303   0.0938   0.7332   0.1858   0.9978   0.1087   8.2479   1.1265   9.8981   0.5492 -1.650128 1.253274 
1 1 1    9    2   73 o   6.3280   0.8005   0.4672   0.0854   0.3965   0.1638   0.4935   0.1001   5.7667   1.4265   6.8894   0.7265 -1.122697 1.600903 
1 1 1    9    2   74 o   3.2347   0.8950   0.0962   0.0858   0.0262   0.1470   0.1325   0.1058   3.0046   1.3079   3.4648   1.2222 -0.4602017 1.790095 
1 1 1    9    2   75 o   6.3396   0.7299   0.5046   0.0728   0.3692   0.1443   0.5509   0.0844   5.4084   1.3395   7.2708   0.5803 -1.862417 1.459779 
1 1 1    9    2   76 o   6.6409   0.5865   0.5235   0.0624   0.3964   0.1198   0.5707   0.0731   5.8380   1.0654   7.4437   0.4908 -1.605757 1.173036 
1 1 1    9    2   77 o   2.4786   0.7740  -0.0035   0.0763  -0.0362   0.1098   0.0269   0.1060   2.3305   1.0619   2.6267   1.1264 -0.2962353 1.548026 
1 1 1    9    2   78 o   2.6120   0.7241   0.0132   0.0590   0.1373   0.0987  -0.0561   0.0737   3.4399   1.1836   1.7842   0.8344 1.655668 1.448156 
1 1 1    9    2   79 o   5.9835   0.4567   0.3961   0.0475   0.3332   0.0890   0.4211   0.0562   5.5538   0.8015   6.4133   0.4381 -0.8594327 0.9134493 
1 1 1    9    2   80 o   2.2771   0.6993   0.0067   0.0586   0.0143   0.0895   0.0010   0.0775   2.3885   1.0298   2.1657   0.9462 0.2228000 1.398539 
1 1 1    9    2   81 o   6.1425   0.3073   0.3842   0.0356   0.3922   0.0618   0.3802   0.0436   6.1671   0.5007   6.1179   0.3564 0.4917002E-01 0.6145432 
1 1 1    9    3    0 o  674.664   4.0782  4554.19   77.809  4554.19   77.809  4554.19   77.809  674.664   5.7675  674.664   5.7675 0.000000 0.000000 
1 1 1    9    3    1 o  520.744   2.9389  2713.24   30.581  2726.96   42.424  2698.40   44.124  522.118   4.0627  519.369   4.2478 2.748901 5.877858 
1 1 1    9    3    2 o  479.311   2.6494  2297.97   25.396  2305.30   36.112  2290.79   35.722  480.067   3.7612  478.555   3.7323 1.512604 5.298733 
1 1 1    9    3    3 o  492.786   3.4024  2428.76   33.402  2438.60   49.518  2420.56   45.246  493.690   5.0151  491.882   4.5993 1.808594 6.804766 
1 1 1    9    3    4 o  692.273   3.9425  4795.29   54.581  4826.62   77.836  4764.98   76.558  694.494   5.6038  690.050   5.5472 4.443848 7.885052 
1 1 1    9    3    5 o  189.801   1.6005  360.509   6.0342  358.372   9.0649  362.210   8.0860  189.294   2.3944  190.308   2.1244 -1.013809 3.200998 
1 1 1    9    3    6 o  630.418   3.6019  3975.95   45.403  4018.87   65.055  3935.19   63.395  633.731   5.1327  627.105   5.0546 6.625977 7.203715 
1 1 1    9    3    7 f  722.464   4.1032  5223.84   59.282  5257.94   84.559  5190.88   83.134  724.779   5.8334  720.150   5.7720 4.629456 8.206415 
1 1 1    9    3    8 o  177.739   1.4454  315.987   5.1374  311.556   7.2831  320.375   7.2479  176.499   2.0632  178.980   2.0248 -2.480835 2.890772 
1 1 1    9    3    9 o  163.222   1.3792  266.214   4.4990  260.704   6.2234  272.245   6.5114  161.454   1.9273  164.989   1.9733 -3.534454 2.758320 
1 1 1    9    3   10 o  190.975   1.4332  364.676   5.4735  372.009   7.8044  357.577   7.6785  192.864   2.0233  189.086   2.0304 3.778137 2.866422 
1 1 1    9    3   11 o  416.509   2.3280  1735.27   19.391  1729.18   27.236  1741.52   27.615  415.769   3.2754  417.249   3.3091 -1.479706 4.656030 
1 1 1    9    3   12 o  530.893   2.9013  2819.81   30.805  2814.71   43.354  2825.00   43.777  530.410   4.0869  531.376   4.1192 -0.9663696 5.802628 
1 1 1    9    3   13 o  332.822   1.9185  1107.96   12.770  1112.67   18.037  1103.22   18.082  333.532   2.7040  332.112   2.7223 1.419952 3.836965 
1 1 1    9    3   14 o  325.978   1.8211  1062.26   11.808  1068.04   17.668  1057.60   15.874  326.776   2.7033  325.181   2.4409 1.595123 3.642207 
1 1 1    9    3   15 o  447.867   2.2630  2006.37   20.271  2008.86   28.677  2003.89   28.658  448.144   3.1995  447.589   3.2013 0.5544128 4.526068 
1 1 1    9    3   16 o  159.237   1.6879  253.258   5.2955  251.642   6.9077  255.561   8.2472  158.624   2.1774  159.850   2.5797 -1.226761 3.375738 
1 1 1    9    3   17 o  430.872   2.1808  1856.88   18.793  1857.48   26.573  1856.28   26.580  430.942   3.0832  430.802   3.0849 0.1392517 4.361516 
1 1 1    9    3   18 o  381.440   2.2126  1455.40   16.865  1451.00   24.333  1459.48   23.397  380.883   3.1943  381.997   3.0624 -1.114563 4.425124 
1 1 1    9    3   19 o  686.255   3.3701  4710.65   46.249  4751.99   66.028  4670.85   64.802  689.209   4.7902  683.302   4.7418 5.906921 6.740217 
1 1 1    9    3   20 o  283.828   1.5401  805.562   8.7411  801.181   12.235  810.129   12.492  283.040   2.1614  284.616   2.1945 -1.575958 3.080233 
1 1 1    9    3   21 o  264.421   1.5315  700.141   8.0710  710.812   11.012  687.757   11.863  266.602   2.0653  262.240   2.2619 4.361053 3.062981 
1 1 1    9    3   22 o  552.675   2.8716  3055.26   31.602  3054.56   42.740  3056.09   46.939  552.613   3.8671  552.738   4.2460 -0.1246948 5.743102 
1 1 1    9    3   23 o  239.403   1.6600  573.109   7.9477  581.372   11.317  565.068   11.164  241.105   2.3469  237.700   2.3483 3.405014 3.320040 
1 1 1    9    3   24 o  584.102   2.8823  3412.33   33.667  3442.84   48.073  3382.97   47.164  586.663   4.0972  581.541   4.0551 5.121704 5.764579 
1 1 1    9    3   25 o  446.582   2.4125  1998.32   21.414  1962.48   31.966  2027.49   28.842  442.937   3.6084  450.227   3.2030 -7.290070 4.824909 
1 1 1    9    3   26 o  228.300   1.6250  520.380   7.3913  531.154   10.992  511.487   9.9860  230.452   2.3849  226.148   2.2078 4.304474 3.249982 
1 1 1    9    3   27 o  586.968   2.9662  3447.13   34.789  3452.48   48.203  3441.32   50.260  587.449   4.1028  586.487   4.2848 0.9611816 5.932327 
1 1 1    9    3   28 o  519.683   2.8305  2701.83   29.419  2694.92   41.456  2708.83   41.755  519.015   3.9937  520.351   4.0122 -1.336182 5.661045 
1 1 1    9    3   29 o  536.584   3.5070  2884.94   37.353  2912.35   49.989  2850.28   56.207  539.498   4.6329  533.670   5.2661 5.827820 7.013961 
1 1 1    9    3   30 o  789.092   4.2244  6233.50   66.669  6220.33   94.011  6246.82   94.559  788.256   5.9632  789.929   5.9853 -1.673584 8.448896 
1 1 1    9    3   31 o  231.171   1.5144  534.676   6.9968  528.941   10.055  540.060   9.7425  229.968   2.1861  232.374   2.0963 -2.405960 3.028790 
1 1 1    9    3   32 o   82.224   1.6603   67.997   2.7078   71.023   3.6532   64.308   4.0339   84.267   2.1676   80.181   2.5155 4.085487 3.320570 
1 1 1    9    3   33 f   79.188   1.8842   63.270   2.9408   59.209   4.4778   66.350   3.8996   76.932   2.9102   81.444   2.3941 -4.512077 3.768430 
1 1 1    9    3   34 o   95.543   1.3875   91.306   2.6509   91.241   3.7798   91.368   3.7187   95.510   1.9788   95.576   1.9454 -0.6658936E-01 2.774913 
1 1 1    9    3   35 f  212.229   1.6610  450.657   7.0473  448.116   10.100  453.068   9.8377  211.644   2.3861  212.813   2.3113 -1.168701 3.322027 
1 1 1    9    3   36 o  470.566   2.8566  2217.41   26.881  2204.42   37.661  2230.89   38.379  469.167   4.0136  471.966   4.0659 -2.799011 5.713169 
1 1 1    9    3   37 o  176.472   1.1727  311.396   4.1381  320.499   5.9115  302.650   5.7944  179.000   1.6513  173.944   1.6656 5.056137 2.345402 
1 1 1    9    3   38 o  212.024   1.2862  449.688   5.4541  455.304   7.7459  444.167   7.6810  213.337   1.8154  210.711   1.8226 2.625671 2.572496 
1 1 1    9    3   39 o  127.123   1.1487  161.693   2.9199  163.798   4.1082  159.544   4.1509  127.960   1.6053  126.286   1.6434 1.673668 2.297329 
1 1 1    9    3   40 o   94.602   0.9733   89.534   1.8358   89.643   2.5008   89.406   2.7035   94.666   1.3208   94.538   1.4299 0.1278763 1.946557 
1 1 1    9    3   41 o   91.729   1.0334   84.511   1.8825   81.068   2.8016   87.346   2.5417   90.016   1.5561   93.442   1.3601 -3.425613 2.066730 
1 1 1    9    3   42 o  257.039   1.4512  661.231   7.4581  655.636   10.407  667.139   10.693  255.923   2.0333  258.154   2.0711 -2.230362 2.902340 
1 1 1    9    3   43 o   45.836   1.2149   21.033   1.1119   21.137   1.5316   20.917   1.6169   45.957   1.6664   45.714   1.7685 0.2427177 2.429874 
1 1 1    9    3   44 o   33.316   1.5010   11.066   0.9964   10.580   1.3411   11.665   1.4885   32.505   2.0629   34.128   2.1808 -1.623127 3.001925 
1 1 1    9    3   45 o   41.732   1.1791   17.446   0.9768   17.537   1.3060   17.330   1.4715   41.859   1.5601   41.606   1.7684 0.2530708 2.358186 
1 1 1    9    3   46 o   70.213   0.8618   49.370   1.2089   50.420   1.6826   48.250   1.7381   70.986   1.1851   69.439   1.2515 1.546555 1.723628 
1 1 1    9    3   47 o  123.992   0.9316  153.898   2.3091  155.051   3.2207  152.679   3.3122  124.471   1.2938  123.512   1.3409 0.9594803 1.863252 
1 1 1    9    3   48 o   73.056   0.8114   53.530   1.1806   54.855   1.6090   51.985   1.7376   74.040   1.0865   72.072   1.2054 1.968201 1.622852 
1 1 1    9    3   49 o   46.084   0.9330   21.262   0.8513   21.275   1.1272   21.246   1.2988   46.104   1.2225   46.065   1.4097 0.3889847E-01 1.865969 
1 1 1    9    3   50 o   14.927   2.2207   2.4095   0.6466   3.0068   0.8560   1.6160   0.9866   17.303   2.4737   12.551   3.6889 4.751868 4.441485 
1 1 1    9    3   51 o   89.174   0.7573   79.609   1.3502   77.301   1.9087   81.920   1.9102   87.879   1.0860   90.468   1.0557 -2.589851 1.514564 
1 1 1    9    3   52 o   14.928   2.0265   2.2896   0.5721   2.1728   0.7327   2.4720   0.9158   14.469   2.6288   15.386   3.0847 -0.9164219 4.052911 
1 1 1    9    3   53 o   48.045   0.8117   23.164   0.7770   22.542   1.1416   23.700   1.0606   47.441   1.2032   48.650   1.0900 -1.209530 1.623489 
1 1 1    9    3   54 o   37.910   0.7604   14.346   0.5712   14.059   0.7548   14.731   0.8739   37.471   1.0072   38.349   1.1394 -0.8783798 1.520782 
1 1 1    9    3   55 o   41.746   0.6779   17.428   0.5637   17.190   0.7613   17.717   0.8387   41.433   0.9187   42.059   0.9970 -0.6262856 1.355732 
1 1 1    9    3   56 o   50.203   0.6084   25.225   0.6099   25.018   0.8379   25.457   0.8895   49.987   0.8382   50.420   0.8821 -0.4337387 1.216777 
1 1 1    9    3   57 o   35.239   0.6749   12.488   0.4708   12.777   0.6268   12.114   0.7132   35.714   0.8775   34.764   1.0258 0.9494820 1.349880 
1 1 1    9    3   58 o   28.585   0.9585   8.0810   0.5228   8.6502   0.8971   7.7883   0.6434   29.315   1.5301   27.855   1.1549 1.459791 1.917043 
1 1 1    9    3   59 o   43.493   0.5569   18.937   0.4816   18.800   0.6461   19.108   0.7224   43.320   0.7458   43.665   0.8272 -0.3454056 1.113783 
1 1 1    9    3   60 o   15.445   1.0810   2.4367   0.3159   2.4972   0.3911   2.3231   0.5359   15.751   1.2417   15.140   1.7698 0.6101942 2.161934 
1 1 1    9    3   61 o   23.274   0.7026   5.4104   0.2896   5.3709   0.3379   5.5197   0.5621   23.143   0.7300   23.405   1.2008 -0.2626591 1.405288 
1 1 1    9    3   62 o   21.458   0.6318   4.6891   0.2470   4.7780   0.2955   4.4828   0.4501   21.825   0.6769   21.092   1.0670 0.7329941 1.263637 
1 1 1    9    3   63 f   41.106   0.4912   16.956   0.4014   17.034   0.6020   16.894   0.5387   41.182   0.7309   41.029   0.6565 0.1527863 0.9824206 
1 1 1    9    3   64 o   19.718   0.7648   3.9494   0.2881   3.8820   0.4828   3.9867   0.3591   19.551   1.2346   19.884   0.9030 -0.3328857 1.529608 
1 1 1    9    3   65 o   17.539   0.7255   3.1840   0.2474   2.7922   0.3838   3.4625   0.3235   16.563   1.1585   18.514   0.8737 -1.951199 1.451031 
1 1 1    9    3   66 o   9.5724   1.3868   1.0948   0.2357   0.7425   0.4353   1.2409   0.2803   8.1464   2.4634   10.998   1.2745 -2.851892 2.773535 
1 1 1    9    3   67 o   19.511   0.6219   3.9246   0.2190   3.7221   0.4039   4.0089   0.2606   19.084   1.0583   19.939   0.6536 -0.8547115 1.243876 
1 1 1    9    3   68 o   20.096   0.5118   4.1564   0.1740   3.9725   0.3551   4.2145   0.1996   19.725   0.9001   20.466   0.4876 -0.7413883 1.023692 
1 1 1    9    3   69 o   10.060   0.9239   1.0678   0.1512   1.0711   0.3266   1.0669   0.1706   9.9091   1.6482   10.210   0.8354 -0.3013477 1.847848 
1 1 1    9    3   70 o   10.278   0.8159   1.1796   0.1297   1.0081   0.2861   1.2240   0.1455   9.5948   1.4908   10.961   0.6636 -1.365724 1.631811 
1 1 1    9    3   71 f   14.245   0.4742   2.2466   0.1080   1.7891   0.2256   2.3826   0.1230   13.120   0.8598   15.370   0.4002 -2.250202 0.9483734 
1 1 1    9    3   72 o   2.8977   0.9246  -0.0297   0.1063  -0.1317   0.2058   0.0075   0.1241   2.9955   1.3982   2.8000   1.2101 0.1954303 1.849170 
1 1 1    9    3   73 o   5.7802   0.8890   0.3938   0.0905   0.3567   0.1778   0.4067   0.1051   5.3614   1.5628   6.1990   0.8478 -0.8376231 1.777943 
1 1 1    9    3   74 o   2.8905   0.8619   0.0520   0.0776   0.0046   0.1621   0.0661   0.0884   2.9969   1.3342   2.7842   1.0915 0.2126348 1.723747 
1 1 1    9    3   75 o   7.2482   0.6643   0.6116   0.0720   0.5382   0.1574   0.6310   0.0810   6.6827   1.2233   7.8137   0.5183 -1.131012 1.328617 
1 1 1    9    3   76 o   2.9419   0.8259   0.0782   0.0723   0.0072   0.1380   0.1050   0.0848   2.7891   1.2372   3.0948   1.0943 -0.3057067 1.651702 
1 1 1    9    3   77 o   4.0595   0.6756   0.2098   0.0557   0.1069   0.0968   0.2607   0.0681   3.1569   1.1638   4.9622   0.6865 -1.805317 1.351152 
1 1 1    9    3   78 o   2.5577   0.7555   0.0318   0.0658   0.0667   0.0921  -0.0046   0.0941   2.7918   1.1080   2.3237   1.0274 0.4680929 1.511083 
1 1 1    9    3   79 f   2.0719   0.6703  -0.0535   0.0587   0.0176   0.1017  -0.0890   0.0720   2.5309   1.0946   1.6128   0.7740 0.9180824 1.340642 
1 1 1    9    3   80 o   5.3158   0.4041   0.2788   0.0278   0.3150   0.0821   0.2741   0.0296   5.4223   0.7568   5.2094   0.2838 0.2129579 0.8082589 
1 1 1    9    3   81 o   3.4690   0.6638   0.1330   0.0473   0.1782   0.0737   0.1014   0.0616   3.9364   0.9468   3.0016   0.9306 0.9348061 1.327579 
1 1 1    9    4    0 o   99.702   2.5751   99.819   7.2406   99.819   7.2406   99.819   7.2406   99.702   3.6417   99.702   3.6417 0.000000 0.000000 
1 1 1    9    4    1 o  181.675   1.7175  330.280   6.2310  326.856   9.0409  333.379   8.5996  180.777   2.5006  182.573   2.3551 -1.796494 3.435026 
1 1 1    9    4    2 o  221.012   1.7514  488.982   7.7271  496.488   10.657  480.661   11.221  222.803   2.3915  219.221   2.5592 3.582428 3.502720 
1 1 1    9    4    3 o  302.339   2.6597  918.544   15.705  934.078   20.236  895.017   24.904  305.581   3.3110  299.097   4.1632 6.483765 5.319336 
1 1 1    9    4    4 o   74.158   2.0063   54.718   2.9606   52.336   3.9585   57.742   4.4602   72.336   2.7362   75.979   2.9351 -3.642807 4.012689 
1 1 1    9    4    5 o  625.477   4.2357  3909.78   52.717  3978.82   78.943  3854.21   70.822  630.422   6.2611  620.531   5.7065 9.890686 8.471474 
1 1 1    9    4    6 o   73.269   2.1158   53.653   3.0795   53.312   4.1158   54.086   4.6414   73.007   2.8188   73.532   3.1560 -0.5256271 4.231567 
1 1 1    9    4    7 o  412.001   2.8211  1691.23   22.824  1662.26   29.474  1734.62   36.074  407.630   3.6152  416.372   4.3319 -8.742432 5.642295 
1 1 1    9    4    8 o  431.567   2.8050  1861.72   24.111  1845.59   32.583  1881.23   35.845  429.512   3.7931  433.622   4.1333 -4.110199 5.609923 
1 1 1    9    4    9 o  412.350   2.3886  1700.20   19.667  1712.92   28.684  1688.93   27.017  413.801   3.4659  410.900   3.2876 2.901184 4.777100 
1 1 1    9    4   10 o  543.412   2.7151  2954.22   29.508  2949.64   41.644  2958.84   41.818  542.990   3.8347  543.835   3.8448 -0.8453369 5.430176 
1 1 1    9    4   11 o  429.313   2.1906  1843.52   18.808  1852.89   26.732  1834.33   26.467  430.393   3.1055  428.232   3.0903 2.160309 4.381149 
1 1 1    9    4   12 o  314.980   1.6947  992.264   10.676  997.041   15.141  987.541   15.056  315.734   2.3977  314.227   2.3957 1.507690 3.389414 
1 1 1    9    4   13 o  164.493   1.7371  270.654   5.6907  270.276   8.4410  270.968   7.7049  164.386   2.5674  164.599   2.3405 -0.2127228 3.474145 
1 1 1    9    4   14 o  323.252   1.7250  1044.34   11.145  1026.68   15.426  1063.63   16.119  320.395   2.4074  326.109   2.4714 -5.714203 3.450096 
1 1 1    9    4   15 o  743.368   3.7297  5529.53   55.403  5527.34   80.005  5531.55   76.798  743.217   5.3823  743.519   5.1645 -0.3023682 7.459327 
1 1 1    9    4   16 o  283.125   1.6290  799.654   9.1669  819.393   13.827  784.174   12.245  286.233   2.4153  280.017   2.1864 6.215973 3.257955 
1 1 1    9    4   17 o  200.902   1.8452  403.151   7.3830  398.197   9.9647  409.179   10.993  199.537   2.4969  202.268   2.7175 -2.730560 3.690489 
1 1 1    9    4   18 o  428.580   2.2831  1834.35   19.445  1861.29   29.298  1813.15   25.995  431.384   3.3958  425.777   3.0527 5.606903 4.566201 
1 1 1    9    4   19 o  196.934   1.4725  387.862   5.7997  385.429   8.2047  390.293   8.1995  196.316   2.0897  197.551   2.0753 -1.234940 2.945067 
1 1 1    9    4   20 o  717.915   3.5210  5155.29   50.549  5201.55   72.197  5110.81   70.798  721.073   5.0062  714.758   4.9526 6.314331 7.042067 
1 1 1    9    4   21 o  121.842   1.3474  148.143   3.2266  146.754   4.1823  150.185   5.0715  121.139   1.7262  122.546   2.0692 -1.406609 2.694735 
1 1 1    9    4   22 o  540.734   3.2009  2922.34   34.507  2893.05   46.852  2957.05   51.013  537.783   4.3560  543.684   4.6914 -5.901245 6.401887 
1 1 1    9    4   23 o  107.104   1.2479  114.730   2.6728  116.726   3.7780  112.730   3.7818  108.037   1.7485  106.171   1.7810 1.865707 2.495806 
1 1 1    9    4   24 o  589.003   2.9092  3470.49   34.271  3472.25   48.475  3468.73   48.458  589.152   4.1139  588.853   4.1146 0.2990112 5.818448 
1 1 1    9    4   25 o  107.714   1.4165  116.700   2.9903  119.551   3.8871  112.568   4.6803  109.335   1.7776  106.092   2.2058 3.243179 2.832917 
1 1 1    9    4   26 f  328.917   2.1039  1081.95   13.836  1075.62   19.320  1088.62   19.825  327.930   2.9457  329.905   3.0046 -1.974792 4.207715 
1 1 1    9    4   27 o  159.569   1.1548  254.665   3.6842  262.339   5.2214  247.055   5.1993  161.963   1.6119  157.174   1.6540 4.789200 2.309518 
1 1 1    9    4   28 o  208.194   1.7374  433.131   7.1970  437.312   10.761  429.748   9.6804  209.101   2.5733  207.288   2.3350 1.812759 3.474755 
1 1 1    9    4   29 o  151.105   1.9407  227.921   5.0498  227.480   5.8117  229.281   10.202  150.816   1.9268  151.394   3.3694 -0.5783997 3.881364 
1 1 1    9    4   30 o  227.901   1.4745  519.468   6.7208  524.464   9.5118  514.487   9.4976  228.995   2.0768  226.806   2.0938 2.188919 2.949098 
1 1 1    9    4   31 o  367.048   2.2547  1348.41   16.543  1323.63   23.645  1372.16   23.154  363.742   3.2502  370.355   3.1259 -6.613434 4.509446 
1 1 1    9    4   32 f  290.355   1.7518  843.749   10.165  856.874   14.171  829.835   14.590  292.685   2.4209  288.026   2.5328 4.658478 3.503688 
1 1 1    9    4   33 o  257.162   1.7852  661.780   9.1686  666.103   12.654  657.002   13.303  258.049   2.4519  256.275   2.5954 1.773895 3.570444 
1 1 1    9    4   34 o  411.436   2.3932  1693.46   19.685  1673.28   27.407  1714.96   28.293  408.909   3.3512  413.964   3.4173 -5.055573 4.786313 
1 1 1    9    4   35 o  209.015   1.4025  437.034   5.8625  440.104   8.2740  433.940   8.3077  209.752   1.9723  208.277   1.9944 1.474777 2.804936 
1 1 1    9    4   36 o  203.300   1.3579  413.390   5.5205  421.705   7.8602  405.295   7.7552  205.318   1.9141  201.283   1.9264 4.034973 2.715724 
1 1 1    9    4   37 f  220.020   1.4534  484.415   6.3805  485.836   8.7346  482.790   9.3428  220.369   1.9818  219.671   2.1265 0.6989136 2.906856 
1 1 1    9    4   38 o  162.743   1.1793  264.938   3.8381  270.783   5.4488  259.182   5.4072  164.525   1.6559  160.961   1.6797 3.563690 2.358662 
1 1 1    9    4   39 o  240.426   1.4810  578.432   7.1204  577.411   9.9921  579.485   10.149  240.212   2.0799  240.641   2.1088 -0.4288177 2.961902 
1 1 1    9    4   40 o  116.364   1.0175  135.439   2.3645  135.145   3.2558  135.768   3.4396  116.231   1.4006  116.496   1.4763 -0.2652588 2.034931 
1 1 1    9    4   41 o  150.183   1.0669  225.694   3.2036  226.902   4.4806  224.431   4.5822  150.596   1.4876  149.771   1.5297 0.8245087 2.133802 
1 1 1    9    4   42 o   89.370   1.0705   79.872   1.8974   79.554   2.5235   80.284   2.8782   89.170   1.4150   89.571   1.6067 -0.4009781 2.140914 
1 1 1    9    4   43 o   63.306   1.0738   39.996   1.3569   38.484   1.8502   41.756   1.9961   62.015   1.4917   64.596   1.5451 -2.581020 2.147673 
1 1 1    9    4   44 o  218.275   1.4031  476.862   6.1217  471.341   8.4933  482.830   8.8312  216.964   1.9573  219.585   2.0109 -2.620346 2.806195 
1 1 1    9    4   45 o  141.934   1.0320  201.678   2.9282  203.755   4.0915  199.497   4.1927  142.685   1.4338  141.182   1.4848 1.502975 2.064080 
1 1 1    9    4   46 o  115.636   0.9163  133.537   2.1114  130.727   2.8524  136.942   3.1402  114.297   1.2478  116.976   1.3422 -2.678978 1.832659 
1 1 1    9    4   47 o  104.259   0.8831  109.084   1.8179  110.735   2.3974  106.850   2.7887  105.197   1.1395  103.322   1.3495 1.874916 1.766236 
1 1 1    9    4   48 o   49.010   0.8995   24.075   0.8591   24.189   1.0992   23.895   1.3771   49.165   1.1179   48.855   1.4094 0.3100090 1.798937 
1 1 1    9    4   49 o   17.882   2.1558   3.4820   0.7090   4.1142   0.9137   2.5253   1.1240   20.250   2.2559   15.515   3.6743 4.735339 4.311553 
1 1 1    9    4   50 o   48.108   0.8770   22.988   0.8188   22.440   1.0333   23.913   1.3421   47.350   1.0911   48.866   1.3732 -1.515949 1.753954 
1 1 1    9    4   51 o   9.2762   2.5804   0.4804   0.7078   0.7095   0.9958   0.2465   1.0061   9.8248   3.7095   8.7277   3.5879 1.097090 5.160741 
1 1 1    9    4   52 o   73.122   0.7502   53.541   1.0961   53.794   1.5209   53.268   1.5812   73.304   1.0374   72.941   1.0839 0.3626480 1.500339 
1 1 1    9    4   53 o   39.842   0.8899   15.893   0.7088   16.566   1.0155   15.253   0.9896   40.665   1.2486   39.018   1.2682 1.646660 1.779705 
1 1 1    9    4   54 o   38.950   0.8878   15.222   0.6903   14.870   1.0007   15.541   0.9534   38.517   1.2991   39.383   1.2104 -0.8652725 1.775594 
1 1 1    9    4   55 o   42.222   0.7925   17.895   0.6681   16.988   0.9553   18.763   0.9346   41.171   1.1602   43.274   1.0799 -2.103622 1.584943 
1 1 1    9    4   56 o   13.608   2.0466   1.9540   0.5395   1.8702   0.7778   2.0316   0.7488   13.304   2.9955   13.912   2.7896 -0.6081457 4.093243 
1 1 1    9    4   57 o   31.968   0.9358   10.264   0.5981   10.209   0.8543   10.317   0.8377   31.882   1.3399   32.054   1.3066 -0.1717873 1.871510 
1 1 1    9    4   58 o   30.092   0.9536   9.0514   0.5698   9.5271   0.8674   8.6901   0.7558   30.776   1.4092   29.408   1.2851 1.368591 1.907145 
1 1 1    9    4   59 o   40.680   0.7593   16.606   0.6165   16.755   0.9030   16.475   0.8437   40.846   1.1054   40.513   1.0412 0.3331070 1.518558 
1 1 1    9    4   60 f   37.693   0.7803   14.291   0.5863   15.865   0.8398   12.795   0.8188   39.727   1.0570   35.660   1.1481 4.067406 1.560558 
1 1 1    9    4   61 o   30.287   0.8280   9.1773   0.4926   8.9018   0.6351   9.5933   0.7805   29.740   1.0678   30.833   1.2657 -1.093487 1.655935 
1 1 1    9    4   62 o   6.4035   1.7701   0.2531   0.3096   0.4068   0.5521   0.1826   0.3739   7.2063   2.7500   5.6007   2.2296 1.605536 3.540280 
1 1 1    9    4   63 o   6.9057   1.6135   0.4632   0.2507   0.5680   0.4206   0.4054   0.3122   7.4455   2.4449   6.3659   2.1063 1.079587 3.227081 
1 1 1    9    4   64 o   33.252   0.5068   11.191   0.2999   10.964   0.5717   11.278   0.3522   32.973   0.8669   33.530   0.5252 -0.5571442 1.013576 
1 1 1    9    4   65 o   15.999   0.6604   2.6196   0.2006   2.4964   0.3379   2.6867   0.2492   15.673   1.0780   16.325   0.7633 -0.6516609 1.320837 
1 1 1    9    4   66 o   15.372   0.5922   2.4118   0.1731   2.3236   0.2914   2.4599   0.2151   15.123   0.9635   15.621   0.6886 -0.4972429 1.184308 
1 1 1    9    4   67 o   12.390   0.6254   1.5661   0.1535   1.5160   0.2316   1.6052   0.2049   12.198   0.9495   12.583   0.8143 -0.3845434 1.250860 
1 1 1    9    4   68 o   12.057   0.5795   1.5290   0.1344   1.2684   0.2099   1.7102   0.1750   11.122   0.9435   12.993   0.6733 -1.871676 1.159095 
1 1 1    9    4   69 o   8.9572   0.8120   0.8523   0.1310   0.8095   0.2412   0.8702   0.1560   8.7034   1.3856   9.2111   0.8469 -0.5076885 1.623929 
1 1 1    9    4   70 o   12.816   0.5013   1.7147   0.1196   1.5811   0.2070   1.7817   0.1466   12.377   0.8364   13.256   0.5529 -0.8783722 1.002615 
1 1 1    9    4   71 o   4.7815   1.0482   0.2695   0.1140   0.1732   0.1898   0.3238   0.1426   4.2348   1.6134   5.3282   1.3385 -1.093471 2.096316 
1 1 1    9    4   72 o   9.9933   0.4973   1.0412   0.0891   1.0098   0.1667   1.0537   0.1054   9.8129   0.8492   10.174   0.5178 -0.3607416 0.9946241 
1 1 1    9    4   73 o   17.747   0.2321   3.3914   0.0628   2.8534   0.1425   3.5214   0.0700   16.758   0.4250   18.736   0.1868 -1.977913 0.4642792 
1 1 1    9    4   74 o   3.7310   0.9235   0.1720   0.0872   0.0551   0.1792   0.2082   0.0998   3.2964   1.4396   4.1656   1.1572 -0.8692200 1.846980 
1 1 1    9    4   75 o   3.4074   0.8560   0.1368   0.0786   0.0047   0.1559   0.1819   0.0910   2.9118   1.3019   3.9030   1.1117 -0.9912436 1.711979 
1 1 1    9    4   76 o   3.6107   0.8560   0.1488   0.0667   0.1612   0.1343   0.1448   0.0769   3.6975   1.3691   3.5238   1.0279 0.1736217 1.711978 
1 1 1    9    4   77 o   3.4462   0.8152   0.1258   0.0594   0.1733   0.1189   0.1100   0.0685   3.7789   1.2994   3.1135   0.9847 0.6653819 1.630354 
1 1 1    9    4   78 o   3.1612   0.6773   0.1252   0.0512   0.0075   0.1048   0.1622   0.0587   2.5024   1.0967   3.8200   0.7952 -1.317574 1.354679 
1 1 1    9    4   79 o   3.0279   0.7820   0.0971   0.0622   0.0742   0.0945   0.1147   0.0827   2.8671   1.1271   3.1887   1.0844 -0.3215997 1.564083 
1 1 1    9    4   80 o   3.9610   0.6368   0.1890   0.0530   0.0880   0.0804   0.2668   0.0705   2.9095   1.0617   5.0126   0.7035 -2.103112 1.273617 
1 1 1    9    4   81 o   2.8071   0.6857   0.0758   0.0484   0.1273   0.0740   0.0373   0.0640   3.3199   1.0178   2.2943   0.9192 1.025587 1.371471 
1 1 1    9    5    0 o   46.158   3.8191   22.178   4.8705   22.178   4.8705   22.178   4.8705   46.158   5.4010   46.158   5.4010 0.000000 0.000000 
1 1 1    9    5    1 o  216.746   2.0531  468.138   8.8501  454.140   11.829  485.938   13.339  213.081   2.7757  220.410   3.0259 -7.328888 4.106119 
1 1 1    9    5    2 o  460.723   3.7427  2112.70   33.488  2076.52   42.376  2172.87   54.650  455.542   4.6511  465.903   5.8649 -10.36121 7.485332 
1 1 1    9    5    3 f  184.379   1.6796  339.185   6.1377  334.035   8.1217  346.043   9.3721  182.753   2.2220  186.005   2.5193 -3.252029 3.359232 
1 1 1    9    5    4 o  130.068   1.7929  170.177   4.5940  175.208   6.0481  163.316   7.0629  132.356   2.2848  127.781   2.7637 4.575294 3.585855 
1 1 1    9    5    5 o  503.033   2.9315  2531.64   29.493  2544.75   41.850  2518.70   41.570  504.327   4.1490  501.739   4.1426 2.587677 5.863062 
1 1 1    9    5    6 o  612.873   3.3394  3757.91   40.925  3725.79   57.217  3791.56   58.559  610.195   4.6884  615.552   4.7567 -5.356262 6.678838 
1 1 1    9    5    7 o   64.012   2.3746   40.583   3.0157   37.995   3.9746   44.095   4.6298   61.631   3.2245   66.393   3.4867 -4.761822 4.749149 
1 1 1    9    5    8 f  239.375   1.5725  572.994   7.5279  581.401   10.724  564.828   10.569  241.105   2.2240  237.644   2.2238 3.461227 3.145075 
1 1 1    9    5    9 f  336.363   2.3665  1131.78   15.920  1133.73   22.443  1129.79   22.585  336.657   3.3333  336.070   3.3602 0.5868225 4.733001 
1 1 1    9    5   10 o  592.060   3.2290  3507.38   38.235  3507.05   54.002  3507.71   54.144  592.033   4.5607  592.088   4.5723 -0.5487061E-01 6.458015 
1 1 1    9    5   11 o  127.417   1.8519  162.704   4.6601  164.489   6.1423  160.283   7.1533  128.244   2.3948  126.590   2.8254 1.654083 3.703766 
1 1 1    9    5   12 o  147.306   1.3518  217.033   3.9823  219.447   5.6131  214.588   5.6506  148.131   1.8946  146.481   1.9288 1.649277 2.703675 
1 1 1    9    5   13 o   45.179   3.0250   20.560   2.6919   19.555   4.1294   21.303   3.5498   44.210   4.6701   46.147   3.8462 -1.937004 6.050070 
1 1 1    9    5   14 o  408.261   2.1921  1667.11   17.899  1668.45   25.320  1665.77   25.306  408.425   3.0997  408.096   3.1005 0.3282166 4.384227 
1 1 1    9    5   15 o  237.345   1.4717  563.267   6.9848  557.870   9.7714  568.905   9.9880  236.183   2.0686  238.507   2.0939 -2.324203 2.943367 
1 1 1    9    5   16 o  139.346   1.3303  194.110   3.6956  195.109   5.4555  193.262   5.0239  139.677   1.9529  139.014   1.8070 0.6622772 2.660623 
1 1 1    9    5   17 o  605.274   3.3059  3665.27   39.812  3668.29   53.655  3661.56   59.386  605.563   4.4302  604.985   4.9081 0.5780029 6.611798 
1 1 1    9    5   18 o  256.226   1.9746  656.812   10.067  658.702   13.577  654.503   15.003  256.637   2.6451  255.815   2.9325 0.8224792 3.949191 
1 1 1    9    5   19 o  637.573   3.2865  4065.96   41.903  4096.76   59.751  4036.15   58.781  639.947   4.6685  635.198   4.6270 4.749756 6.572955 
1 1 1    9    5   20 o  597.143   3.2564  3564.00   38.634  3540.92   51.671  3593.27   58.180  594.964   4.3424  599.322   4.8538 -4.358887 6.512752 
1 1 1    9    5   21 o  681.198   3.4992  4642.10   47.672  4622.38   67.071  4662.24   67.770  679.737   4.9336  682.659   4.9637 -2.922913 6.998484 
1 1 1    9    5   22 o  234.005   1.5732  547.558   7.3620  543.028   10.316  552.260   10.509  233.019   2.2136  234.991   2.2361 -1.972351 3.146455 
1 1 1    9    5   23 o  564.808   2.9220  3191.17   33.007  3202.15   46.825  3180.34   46.533  565.772   4.1382  563.843   4.1264 1.929199 5.843957 
1 1 1    9    5   24 o  388.079   2.0732  1506.35   16.091  1508.11   22.813  1504.62   22.699  388.304   2.9375  387.855   2.9263 0.4487610 4.146356 
1 1 1    9    5   25 o  171.768   1.5077  293.137   5.1163  307.117   7.9556  283.277   6.6812  175.236   2.2700  168.300   1.9849 6.936035 3.015419 
1 1 1    9    5   26 o   53.796   1.8794   29.125   2.0058   33.171   2.8243   25.007   2.8490   57.590   2.4521   50.002   2.8489 7.587845 3.758841 
1 1 1    9    5   27 o  222.080   1.3989  492.953   6.2020  498.057   9.0679  488.467   8.5013  223.159   2.0317  221.001   1.9234 2.157608 2.797711 
1 1 1    9    5   28 o  328.648   1.7912  1080.29   11.773  1082.67   16.677  1077.93   16.623  329.009   2.5344  328.288   2.5318 0.7210693 3.582340 
1 1 1    9    5   29 f  288.228   1.6858  831.352   9.6835  836.329   13.174  825.502   14.282  289.169   2.2780  287.286   2.4856 1.882538 3.371559 
1 1 1    9    5   30 o  189.637   1.8113  360.784   6.8106  368.399   9.1093  351.132   10.256  191.917   2.3732  187.358   2.7369 4.558167 3.622538 
1 1 1    9    5   31 o  365.602   2.0274  1336.99   14.653  1336.21   19.308  1338.06   22.502  365.486   2.6414  365.718   3.0765 -0.2324524 4.054810 
1 1 1    9    5   32 o  244.710   1.6372  599.422   8.0068  621.960   11.271  576.462   11.376  249.359   2.2601  240.062   2.3694 9.296814 3.274441 
1 1 1    9    5   33 o   88.885   1.6132   79.017   2.8675   77.960   4.0228   80.110   4.0885   88.281   2.2784   89.490   2.2843 -1.208748 3.226331 
1 1 1    9    5   34 o  218.745   1.5107  478.549   6.6045  481.648   9.5357  475.692   9.1562  219.425   2.1729  218.066   2.0994 1.358429 3.021415 
1 1 1    9    5   35 o  143.142   1.2682  204.923   3.5823  204.742   4.6971  205.174   5.5386  143.070   1.6416  143.214   1.9337 -0.1435547 2.536492 
1 1 1    9    5   36 o  188.935   1.3059  356.951   4.9272  354.607   6.7738  359.584   7.1802  188.278   1.7989  189.592   1.8936 -1.313156 2.611832 
1 1 1    9    5   37 o  188.273   1.2834  354.620   4.8281  354.854   6.6870  354.365   6.9783  188.339   1.7752  188.206   1.8539 0.1332397 2.566801 
1 1 1    9    5   38 o   85.456   1.1756   73.148   1.9922   73.772   2.6567   72.345   3.0113   85.875   1.5469   85.036   1.7706 0.8392181 2.351137 
1 1 1    9    5   39 o  249.678   1.5233  623.459   7.5996  614.509   10.496  633.323   11.018  247.799   2.1178  251.557   2.1900 -3.758163 3.046516 
1 1 1    9    5   40 o  107.041   1.0212  114.677   2.1792  115.255   2.9687  114.001   3.2089  107.336   1.3829  106.747   1.5031 0.5894241 2.042442 
1 1 1    9    5   41 o  139.045   1.1042  193.042   3.0589  189.018   4.1291  197.938   4.5538  137.445   1.5021  140.644   1.6189 -3.199249 2.208418 
1 1 1    9    5   42 o  164.145   1.1757  269.274   3.8507  264.431   5.2485  274.919   5.6669  162.553   1.6144  165.738   1.7096 -3.184753 2.351386 
1 1 1    9    5   43 o   78.440   1.0098   61.325   1.5689   59.889   2.0682   63.271   2.4077   77.366   1.3366   79.514   1.5140 -2.148308 2.019597 
1 1 1    9    5   44 o  124.856   1.1192  156.190   2.7835  157.856   3.7821  154.221   4.1115  125.589   1.5057  124.123   1.6562 1.465485 2.238366 
1 1 1    9    5   45 o  102.279   0.9099  104.630   1.8539  104.098   2.5091  105.269   2.7513  101.996   1.2300  102.562   1.3413 -0.5656662 1.819876 
1 1 1    9    5   46 o   67.798   0.9132   46.000   1.2282   45.988   1.6360   46.015   1.8592   67.792   1.2067   67.805   1.3710 -0.1280975E-01 1.826382 
1 1 1    9    5   47 o   61.561   0.9153   37.949   1.1156   38.058   1.4778   37.805   1.7009   61.667   1.1982   61.454   1.3839 0.2129135 1.830549 
1 1 1    9    5   48 o   46.212   0.9267   21.381   0.8563   21.586   1.2022   21.171   1.2201   46.437   1.2945   45.987   1.3265 0.4497986 1.853474 
1 1 1    9    5   49 o   46.150   0.8789   21.329   0.8107   22.207   1.1472   20.453   1.1458   47.100   1.2179   45.200   1.2675 1.899517 1.757772 
1 1 1    9    5   50 o  147.862   0.9052  218.850   2.6766  213.898   3.7491  223.999   3.8225  146.156   1.2825  149.568   1.2778 -3.411850 1.810463 
1 1 1    9    5   51 o   11.933   2.3570   1.4160   0.5772   1.1414   0.7388   1.8462   0.9247   10.599   3.2100   13.268   3.4523 -2.668472 4.714022 
1 1 1    9    5   52 o   58.484   0.6596   34.299   0.7673   34.877   1.0369   33.600   1.1406   59.032   0.8782   57.935   0.9844 1.097191 1.319242 
1 1 1    9    5   53 o   57.369   0.6387   33.020   0.7281   33.652   0.9809   32.244   1.0865   57.985   0.8458   56.752   0.9572 1.232971 1.277365 
1 1 1    9    5   54 o   37.108   0.7937   14.048   0.5728   15.053   0.7449   12.594   0.8959   38.772   0.9606   35.445   1.2638 3.326488 1.587435 
1 1 1    9    5   55 o   79.284   0.6662   62.796   1.0485   61.692   1.3944   64.233   1.5904   78.490   0.8883   80.077   0.9930 -1.586914 1.332333 
1 1 1    9    5   56 o   28.178   0.8796   7.9339   0.4861   7.8059   0.6263   8.1278   0.7710   27.902   1.1223   28.454   1.3547 -0.5523796 1.759237 
1 1 1    9    5   57 o   31.959   0.6926   10.265   0.4390   10.037   0.6611   10.445   0.5871   31.636   1.0448   32.282   0.9093 -0.6467476 1.385109 
1 1 1    9    5   58 o   24.185   0.9311   6.0069   0.4179   5.5317   0.7294   6.2393   0.5100   23.432   1.5564   24.938   1.0225 -1.506350 1.862213 
1 1 1    9    5   59 o   38.328   0.4768   14.723   0.3653   14.946   0.5099   14.489   0.5235   38.627   0.6601   38.028   0.6883 0.5988312 0.9536336 
1 1 1    9    5   60 o   24.569   0.5807   6.0462   0.2828   5.9802   0.3745   6.1336   0.4312   24.418   0.7669   24.719   0.8722 -0.3007164 1.161411 
1 1 1    9    5   61 o   26.467   0.4941   7.0525   0.2574   7.1798   0.3371   6.8746   0.3986   26.762   0.6299   26.172   0.7614 0.5899868 0.9881750 
1 1 1    9    5   62 o   37.048   0.3726   13.758   0.2761   13.908   0.3885   13.604   0.3924   37.254   0.5214   36.843   0.5325 0.4118080 0.7452477 
1 1 1    9    5   63 o   30.864   0.3393   9.5453   0.2094   9.9749   0.2983   9.1281   0.2939   31.550   0.4727   30.179   0.4870 1.370785 0.6786938 
1 1 1    9    5   64 o   33.716   0.3150   11.395   0.2123   11.417   0.3045   11.375   0.2962   33.746   0.4512   33.686   0.4397 0.5971146E-01 0.6299991 
1 1 1    9    5   65 o   28.536   0.2796   8.1720   0.1591   8.3049   0.2177   8.0196   0.2330   28.788   0.3781   28.283   0.4120 0.5044613 0.5591959 
1 1 1    9    5   66 o   4.8779   1.1798   0.2195   0.1434   0.1148   0.1978   0.3357   0.2083   4.1462   1.6306   5.6097   1.7055 -1.463552 2.359546 
1 1 1    9    5   67 o   5.0343   1.0722   0.2620   0.1246   0.3903   0.1754   0.1314   0.1771   5.9841   1.4737   4.0846   1.5577 1.899478 2.144360 
1 1 1    9    5   68 o   22.331   0.1868   4.9901   0.0834   5.2645   0.1204   4.7374   0.1155   22.920   0.2626   21.742   0.2657 1.178270 0.3736154 
1 1 1    9    5   69 o   4.3899   1.0676   0.1628   0.1160   0.3253   0.1904   0.0668   0.1463   5.3739   1.6300   3.4058   1.3792 1.968110 2.135208 
1 1 1    9    5   70 o   8.2650   0.7836   0.7774   0.1152   0.5838   0.1893   0.8912   0.1451   7.2282   1.3592   9.3019   0.7801 -2.073675 1.567185 
1 1 1    9    5   71 o   3.2998   0.9595   0.0639   0.0968   0.0667   0.1702   0.0626   0.1176   3.5113   1.4625   3.0883   1.2424 0.4230022 1.918940 
1 1 1    9    5   72 o   3.3171   0.9476   0.0714   0.0879   0.1247   0.1693   0.0518   0.1029   3.7769   1.5014   2.8573   1.1566 0.9195640 1.895260 
1 1 1    9    5   73 o   2.8213   0.8555   0.0309   0.0830   0.0039   0.1462   0.0437   0.1008   2.9049   1.2830   2.7377   1.1319 0.1671472 1.710930 
1 1 1    9    5   74 o   3.5014   0.8866   0.1424   0.0745   0.1017   0.1551   0.1546   0.0849   3.3821   1.4014   3.6207   1.0866 -0.2385905 1.773298 
1 1 1    9    5   75 o   3.6767   0.8535   0.1608   0.0685   0.1464   0.1352   0.1658   0.0794   3.5906   1.3636   3.7627   1.0267 -0.1720967 1.706937 
1 1 1    9    5   76 o   2.7367   0.7861   0.0304   0.0618   0.1295   0.1193  -0.0059   0.0722   3.4216   1.2860   2.0519   0.9044 1.369736 1.572150 
1 1 1    9    5   77 o   7.3446   0.4019   0.5640   0.0569   0.5496   0.0929   0.5727   0.0721   7.2293   0.6427   7.4598   0.4829 -0.2305360 0.8038920 
1 1 1    9    5   78 o   4.4165   0.6395   0.2468   0.0537   0.1290   0.0885   0.3154   0.0675   3.3452   1.1214   5.4877   0.6151 -2.142509 1.279061 
1 1 1    9    5   79 o   3.8634   0.6547   0.1666   0.0493   0.1975   0.0782   0.1463   0.0635   4.1417   0.9616   3.5852   0.8888 0.5564871 1.309409 
1 1 1    9    5   80 o   3.2143   0.6709   0.1162   0.0531   0.0268   0.0800   0.1866   0.0709   2.3752   0.9966   4.0533   0.8983 -1.678095 1.341741 
1 1 1    9    5   81 o   3.1249   0.6223   0.1143   0.0476   0.0155   0.0766   0.1768   0.0609   2.2546   0.9617   3.9952   0.7899 -1.740601 1.244520 
1 1 1    9    6    0 o  361.138   2.5253  1304.83   25.789  1304.83   25.789  1304.83   25.789  361.138   3.5713  361.138   3.5713 0.000000 0.000000 
1 1 1    9    6    1 o  318.051   2.0132  1011.73   12.805  1001.95   18.021  1021.70   18.200  316.499   2.8469  319.603   2.8473 -3.104034 4.026381 
1 1 1    9    6    2 o  318.413   2.0119  1012.70   12.796  1040.29   18.669  988.251   17.573  322.496   2.8944  314.329   2.7954 8.167664 4.023894 
1 1 1    9    6    3 o  448.708   2.5187  2014.13   22.603  2009.82   31.950  2018.45   31.981  448.228   3.5641  449.189   3.5599 -0.9615479 5.037374 
1 1 1    9    6    4 o  249.894   1.6353  624.598   8.1721  621.725   11.618  627.411   11.497  249.325   2.3298  250.463   2.2952 -1.138077 3.270525 
1 1 1    9    6    5 o  302.849   1.9445  917.083   11.774  927.917   16.909  906.886   16.404  304.584   2.7757  301.114   2.7238 3.470337 3.888937 
1 1 1    9    6    6 o  141.194   1.4660  199.888   4.1282  190.578   5.9762  208.385   5.7093  138.041   2.1647  144.347   1.9776 -6.306503 2.932016 
1 1 1    9    6    7 o  377.722   2.1759  1426.95   16.436  1414.10   23.079  1440.18   23.414  375.996   3.0690  379.447   3.0852 -3.450928 4.351721 
1 1 1    9    6    8 o  228.652   1.5518  522.535   7.0915  531.742   10.256  514.100   9.8166  230.580   2.2239  226.723   2.1649 3.856552 3.103602 
1 1 1    9    6    9 f  141.406   1.9002  200.010   5.3324  199.876   8.0567  200.115   7.1135  141.363   2.8497  141.450   2.5145 -0.8769226E-01 3.800413 
1 1 1    9    6   10 o  377.275   2.1622  1423.69   16.314  1424.43   22.986  1422.95   23.159  377.373   3.0455  377.176   3.0700 0.1963501 4.324357 
1 1 1    9    6   11 o  262.835   1.8528  690.818   9.7381  707.794   13.861  674.271   13.684  266.023   2.6052  259.647   2.6352 6.376831 3.705572 
1 1 1    9    6   12 o  309.006   2.1506  954.449   13.263  963.792   19.445  946.322   18.136  310.417   3.1320  307.595   2.9480 2.822479 4.301191 
1 1 1    9    6   13 o  150.967   1.5372  228.427   4.6299  218.925   6.6986  237.118   6.4066  147.954   2.2638  153.980   2.0803 -6.026276 3.074476 
1 1 1    9    6   14 o  231.477   1.5394  535.837   7.1214  535.187   9.8830  536.538   10.271  231.331   2.1361  231.622   2.2171 -0.2909851 3.078730 
1 1 1    9    6   15 o  354.745   2.1681  1258.64   15.382  1258.68   21.644  1258.61   21.863  354.750   3.0507  354.740   3.0816 0.9918213E-02 4.336196 
1 1 1    9    6   16 o  433.497   2.7484  1874.88   23.516  1850.74   30.766  1908.81   36.472  430.157   3.5761  436.837   4.1745 -6.680054 5.496821 
1 1 1    9    6   17 o  398.399   2.2505  1586.78   17.927  1616.27   25.726  1558.95   24.995  401.995   3.1998  394.804   3.1655 7.191315 4.500983 
1 1 1    9    6   18 o  618.995   3.4486  3834.10   42.668  3798.62   61.236  3867.58   59.485  616.207   4.9688  621.783   4.7834 -5.576538 6.897118 
1 1 1    9    6   19 o  625.782   3.3887  3916.85   42.403  3884.33   59.303  3950.88   60.655  623.126   4.7585  628.438   4.8259 -5.311523 6.777325 
1 1 1    9    6   20 o  645.961   3.3289  4173.77   43.002  4209.52   61.351  4139.23   60.292  648.679   4.7289  643.243   4.6865 5.436462 6.657823 
1 1 1    9    6   21 o  180.551   2.2811  326.447   8.0420  324.221   12.826  327.890   10.324  180.039   3.5619  181.063   2.8508 -1.023956 4.562284 
1 1 1    9    6   22 o  824.192   4.3122  6798.64   71.003  6803.91   98.155  6792.84  102.836  824.543   5.9521  823.841   6.2413 0.7023926 8.624405 
1 1 1    9    6   23 o  222.420   1.8014  495.325   7.9783  488.792   11.810  500.810   10.821  221.068   2.6711  223.772   2.4179 -2.704590 3.602876 
1 1 1    9    6   24 o  238.260   1.4333  567.573   6.8291  578.689   9.7558  556.892   9.5626  240.547   2.0278  235.973   2.0262 4.573624 2.866640 
1 1 1    9    6   25 o  435.526   2.4112  1898.00   20.927  1890.49   30.904  1904.36   28.440  434.724   3.5544  436.328   3.2590 -1.604187 4.822332 
1 1 1    9    6   26 o  146.518   1.2065  214.879   3.5320  219.946   4.9225  209.503   5.0708  148.300   1.6596  144.736   1.7517 3.564102 2.413086 
1 1 1    9    6   27 o  358.153   2.0313  1282.18   14.476  1291.52   21.629  1274.60   19.484  359.329   3.0096  356.977   2.7290 2.352661 4.062683 
1 1 1    9    6   28 o  114.537   1.7770  134.070   3.8034  139.704   4.6713  122.989   6.5510  118.189   1.9762  110.884   2.9540 7.304413 3.554046 
1 1 1    9    6   29 o  456.769   2.3846  2087.06   21.781  2075.39   30.523  2099.18   31.091  455.469   3.3508  458.069   3.3937 -2.600616 4.769126 
1 1 1    9    6   30 o  251.204   1.8327  632.177   9.1508  622.315   13.666  640.191   12.320  249.422   2.7396  252.987   2.4350 -3.565659 3.665319 
1 1 1    9    6   31 o  265.780   1.4987  706.560   7.9646  707.051   11.149  706.048   11.382  265.875   2.0967  265.685   2.1419 0.1897888 2.997338 
1 1 1    9    6   32 o  337.074   1.8093  1136.40   12.193  1128.85   16.991  1144.42   17.508  335.921   2.5290  338.228   2.5882 -2.307007 3.618663 
1 1 1    9    6   33 o  168.355   1.5284  287.374   4.6101  292.349   5.4491  274.846   8.6470  170.966   1.5936  165.743   2.6085 5.222672 3.056811 
1 1 1    9    6   34 o  120.483   1.4838  145.628   3.4627  146.881   4.3910  143.568   5.6311  121.176   1.8118  119.789   2.3504 1.386742 2.967667 
1 1 1    9    6   35 o  230.332   1.4029  530.577   6.4619  541.925   9.2314  519.674   9.0483  232.746   1.9832  227.918   1.9850 4.828247 2.805896 
1 1 1    9    6   36 f  198.772   1.3023  395.180   5.1728  397.122   7.4819  393.402   7.1596  199.238   1.8776  198.306   1.8052 0.9322510 2.604645 
1 1 1    9    6   37 o  184.100   1.3459  339.051   4.9552  343.855   7.0584  334.383   6.9581  185.386   1.9037  182.814   1.9030 2.571320 2.691777 
1 1 1    9    6   38 o  131.193   1.0932  171.873   2.8581  175.711   4.2449  168.691   3.8655  132.529   1.6015  129.857   1.4884 2.670929 2.186340 
1 1 1    9    6   39 o  142.542   1.1158  203.397   3.1633  204.416   4.2607  202.145   4.7219  142.944   1.4904  142.141   1.6610 0.8032990 2.231617 
1 1 1    9    6   40 o  153.141   1.1233  234.511   3.4365  237.645   4.9935  231.692   4.7365  154.110   1.6201  152.171   1.5563 1.939072 2.246500 
1 1 1    9    6   41 o   16.134   3.3216   2.6120   1.1332   2.1917   1.5025   3.1665   1.7256   14.801   4.5970   17.467   4.7958 -2.665543 6.643156 
1 1 1    9    6   42 o   20.814   2.6226   4.4775   1.0518   4.7829   1.4039   4.0868   1.5879   21.836   3.2147   19.793   4.1447 2.042633 5.245275 
1 1 1    9    6   43 o   60.921   1.0305   36.999   1.2331   36.404   1.5939   37.885   1.9462   60.318   1.3213   61.524   1.5817 -1.206821 2.060931 
1 1 1    9    6   44 o   34.759   1.3984   12.254   0.9556   13.110   1.2688   11.131   1.4527   36.186   1.7531   33.332   2.1791 2.853928 2.796762 
1 1 1    9    6   45 o   71.691   0.8622   51.178   1.2223   49.823   1.6025   53.063   1.8901   70.565   1.1355   72.817   1.2978 -2.252380 1.724436 
1 1 1    9    6   46 o   48.189   0.9621   23.264   0.9229   23.469   1.2491   23.019   1.3695   48.424   1.2898   47.954   1.4279 0.4705658 1.924210 
1 1 1    9    6   47 o  118.615   0.8415  140.821   1.9957  141.258   2.7884  140.362   2.8575  118.805   1.1735  118.424   1.2065 0.3800964 1.683071 
1 1 1    9    6   48 o  134.125   0.9211  180.099   2.4674  179.980   3.5862  180.205   3.4001  134.079   1.3373  134.171   1.2671 -0.9153748E-01 1.842257 
1 1 1    9    6   49 o   56.188   0.7723   31.464   0.8601   30.639   1.1357   32.573   1.3171   55.331   1.0263   57.045   1.1545 -1.713566 1.544685 
1 1 1    9    6   50 o   79.061   0.7267   62.366   1.1395   61.092   1.5099   64.053   1.7370   78.130   0.9663   79.993   1.0857 -1.863007 1.453406 
1 1 1    9    6   51 o   38.209   0.8905   14.557   0.6715   14.232   0.8762   15.019   1.0452   37.699   1.1621   38.719   1.3497 -1.019730 1.781069 
1 1 1    9    6   52 o   40.522   0.8137   16.472   0.6525   16.637   0.8647   16.255   0.9943   40.762   1.0607   40.281   1.2342 0.4808273 1.627318 
1 1 1    9    6   53 o   41.924   0.7769   17.624   0.6456   17.755   0.8592   17.455   0.9783   42.107   1.0203   41.741   1.1719 0.3662910 1.553814 
1 1 1    9    6   54 o   88.836   0.6393   78.953   1.1335   77.985   1.5491   80.068   1.6630   88.253   0.8776   89.418   0.9299 -1.164116 1.278678 
1 1 1    9    6   55 o   26.922   0.8823   7.3734   0.4602   7.7305   0.5905   6.8211   0.7344   27.774   1.0631   26.069   1.4085 1.705423 1.764686 
1 1 1    9    6   56 o   55.971   0.6116   31.302   0.6818   32.240   1.0176   30.538   0.9185   56.726   0.8969   55.216   0.8318 1.510155 1.223229 
1 1 1    9    6   57 o   59.540   0.5267   35.537   0.6255   35.920   0.8556   35.097   0.9165   59.889   0.7144   59.191   0.7742 0.6976814 1.053434 
1 1 1    9    6   58 o   20.700   0.8723   4.3354   0.3560   4.1212   0.5440   4.4959   0.4708   20.239   1.3439   21.160   1.1126 -0.9201927 1.744673 
1 1 1    9    6   59 o   8.7180   1.7463   0.8107   0.3104   0.8597   0.3812   0.7143   0.5346   9.0021   2.1450   8.4339   2.7564 0.5681562 3.492659 
1 1 1    9    6   60 o   35.243   0.4334   12.410   0.3048   11.951   0.4146   12.951   0.4497   34.537   0.6002   35.949   0.6255 -1.411850 0.8668736 
1 1 1    9    6   61 o   13.221   0.8755   1.7533   0.2293   1.6756   0.3014   1.8599   0.3533   12.883   1.1699   13.558   1.3028 -0.6745338 1.750976 
1 1 1    9    6   62 o   11.832   0.8710   1.4326   0.2031   1.7001   0.2861   1.1608   0.2884   12.972   1.1026   10.692   1.3487 2.280087 1.742036 
1 1 1    9    6   63 o   13.609   0.6332   1.8677   0.1723   1.8968   0.2440   1.8387   0.2435   13.716   0.8893   13.502   0.9015 0.2134953 1.266372 
1 1 1    9    6   64 o   10.063   0.7926   1.0296   0.1594   1.0755   0.2273   0.9851   0.2236   10.286   1.1051   9.8402   1.1364 0.4461212 1.585106 
1 1 1    9    6   65 o   18.829   0.4035   3.5469   0.1514   3.7678   0.2258   3.3662   0.2042   19.358   0.5831   18.301   0.5578 1.056635 0.8069651 
1 1 1    9    6   66 o   17.212   0.3516   2.9849   0.1207   3.1103   0.1668   2.8470   0.1749   17.597   0.4738   16.828   0.5196 0.7689476 0.7032277 
1 1 1    9    6   67 o   12.549   0.4275   1.5935   0.1069   1.7318   0.1509   1.4538   0.1516   13.103   0.5757   11.995   0.6321 1.108208 0.8549746 
1 1 1    9    6   68 f   16.544   0.2468   2.6629   0.0763   2.5197   0.0917   2.9871   0.1379   15.851   0.2892   17.237   0.4001 -1.385615 0.4936267 
1 1 1    9    6   69 o   6.4942   0.7307   0.4413   0.0948   0.4577   0.1337   0.4247   0.1346   6.6222   1.0094   6.3663   1.0568 0.2559829 1.461378 
1 1 1    9    6   70 o   11.123   0.3399   1.2517   0.0756   1.2761   0.1089   1.2291   0.1050   11.226   0.4852   11.020   0.4763 0.2060061 0.6798883 
1 1 1    9    6   71 o   2.8713   0.8804   0.0061   0.0933   0.0056   0.1278   0.0067   0.1367   2.8262   1.2247   2.9165   1.2652 -0.9025550E-01 1.760845 
1 1 1    9    6   72 o   11.510   0.3125   1.2905   0.0567   1.4374   0.1322   1.2574   0.0628   11.842   0.5583   11.178   0.2809 0.6638069 0.6250114 
1 1 1    9    6   73 o   5.1106   0.6735   0.3036   0.0597   0.2606   0.1112   0.3210   0.0707   4.6760   1.1865   5.5452   0.6378 -0.8691812 1.347098 
1 1 1    9    6   74 o   4.6708   0.8169   0.2944   0.0840   0.1177   0.1461   0.3816   0.1026   3.4362   1.3837   5.9054   0.8687 -2.469181 1.633786 
1 1 1    9    6   75 o   4.6761   0.7991   0.2762   0.0754   0.1901   0.1278   0.3222   0.0934   3.9204   1.3473   5.4318   0.8597 -1.511379 1.598237 
1 1 1    9    6   76 o   6.6180   0.5664   0.5293   0.0621   0.3447   0.1075   0.6217   0.0761   5.4666   1.0215   7.7693   0.4895 -2.302709 1.132735 
1 1 1    9    6   77 o   2.6672   0.7620   0.0527   0.0614   0.0658   0.0997   0.0448   0.0779   2.8376   1.1427   2.4968   1.0083 0.3408489 1.523960 
1 1 1    9    6   78 o   3.8285   0.7108   0.1771   0.0538   0.1427   0.0964   0.1927   0.0648   3.4895   1.1705   4.1675   0.8068 -0.6780267 1.421558 
1 1 1    9    6   79 o   5.6465   0.5002   0.3420   0.0550   0.2553   0.0770   0.4323   0.0786   4.8663   0.7915   6.4267   0.6119 -1.560472 1.000437 
1 1 1    9    6   80 o   4.2096   0.6741   0.2045   0.0551   0.1941   0.0835   0.2126   0.0734   4.0724   1.0253   4.3467   0.8753 -0.2743564 1.348119 
1 1 1    9    7    0 o  133.805   1.5807  179.201   5.9787  179.201   5.9787  179.201   5.9787  133.805   2.2355  133.805   2.2355 0.000000 0.000000 
1 1 1    9    7    1 f  410.907   2.2262  1688.79   18.294  1698.92   26.040  1678.91   25.708  412.124   3.1592  409.691   3.1375 2.433197 4.452475 
1 1 1    9    7    2 o   62.177   2.0843   38.609   2.5820   43.495   3.7329   34.127   3.5754   65.943   2.8303   58.411   3.0605 7.532578 4.168652 
1 1 1    9    7    3 o  516.811   2.7266  2670.89   28.172  2633.39   39.212  2710.90   40.503  513.065   3.8214  520.557   3.8903 -7.491943 5.453210 
1 1 1    9    7    4 o  367.870   2.0352  1353.36   14.972  1366.04   21.389  1341.18   20.963  369.559   2.8939  366.181   2.8624 3.377930 4.070378 
1 1 1    9    7    5 o  331.590   1.8355  1099.98   12.169  1113.70   17.068  1085.81   17.355  333.693   2.5574  329.486   2.6336 4.207062 3.670990 
1 1 1    9    7    6 o  250.599   1.6834  627.948   8.4291  624.888   11.659  631.299   12.201  249.961   2.3322  251.238   2.4281 -1.277603 3.366709 
1 1 1    9    7    7 f  721.057   3.9030  5202.92   56.284  5219.89   79.934  5186.23   79.266  722.222   5.5339  719.892   5.5054 2.329895 7.806003 
1 1 1    9    7    8 o  315.070   1.8937  992.653   11.930  1001.66   17.091  984.091   16.662  316.464   2.7003  313.677   2.6559 2.786835 3.787496 
1 1 1    9    7    9 o  279.051   1.7891  779.268   9.9764  765.688   14.334  792.026   13.894  276.690   2.5903  281.411   2.4686 -4.720306 3.578188 
1 1 1    9    7   10 o  420.061   2.2616  1764.88   19.000  1757.76   26.844  1772.02   26.897  419.213   3.2017  420.910   3.1951 -1.697052 4.523266 
1 1 1    9    7   11 o  141.101   1.6169  199.192   4.5382  198.355   6.7720  199.874   6.1141  140.831   2.4043  141.371   2.1625 -0.5400085 3.233721 
1 1 1    9    7   12 o  374.379   2.1633  1403.52   16.136  1381.49   23.781  1422.33   21.967  371.649   3.1994  377.108   2.9126 -5.458923 4.326548 
1 1 1    9    7   13 o  394.461   2.2541  1554.52   17.670  1541.10   23.642  1571.50   26.596  392.538   3.0114  396.383   3.3548 -3.844635 4.508106 
1 1 1    9    7   14 o  154.999   1.5193  240.150   4.6529  239.523   6.1184  241.010   7.1652  154.760   1.9767  155.238   2.3078 -0.4779510 3.038666 
1 1 1    9    7   15 o  560.861   2.9969  3144.14   33.543  3181.92   49.235  3111.41   45.822  563.998   4.3648  557.723   4.1079 6.274780 5.993870 
1 1 1    9    7   16 o   56.611   2.3324   32.167   2.6308   30.338   3.8196   33.817   3.6288   55.075   3.4676   58.148   3.1203 -3.072903 4.664842 
1 1 1    9    7   17 f  424.120   2.2677  1798.80   19.232  1785.65   26.900  1812.55   27.507  422.534   3.1832  425.704   3.2308 -3.169952 4.535473 
1 1 1    9    7   18 o   59.193   2.3498   35.644   2.7222   31.604   4.1631   38.661   3.5981   56.211   3.7031   62.174   2.8936 -5.962646 4.699534 
1 1 1    9    7   19 o   37.212   3.1549   13.889   2.3366   14.267   3.1775   13.445   3.4479   37.765   4.2069   36.660   4.7026 1.105553 6.309723 
1 1 1    9    7   20 o  382.255   2.0656  1461.44   15.792  1466.98   22.358  1455.91   22.309  382.979   2.9189  381.531   2.9236 1.448242 4.131271 
1 1 1    9    7   21 o  207.058   1.9195  429.138   7.8407  426.738   12.114  430.868   10.285  206.557   2.9325  207.559   2.4777 -1.002777 3.839071 
1 1 1    9    7   22 o  333.430   2.1297  1111.02   13.953  1106.78   18.099  1117.24   21.907  332.653   2.7204  334.207   3.2775 -1.553497 4.259424 
1 1 1    9    7   23 o  609.285   3.1449  3713.34   38.315  3675.97   53.518  3752.63   54.878  606.143   4.4146  612.427   4.4804 -6.283813 6.289889 
1 1 1    9    7   24 o  261.347   2.1226  683.905   10.998  677.696   16.656  688.705   14.644  260.290   3.1994  262.404   2.7904 -2.114288 4.245282 
1 1 1    9    7   25 o  389.721   2.0877  1518.81   16.269  1537.68   23.288  1500.82   22.739  392.084   2.9698  387.357   2.9351 4.727112 4.175443 
1 1 1    9    7   26 o  177.848   1.4121  317.319   4.9357  321.795   6.4345  310.921   7.6933  179.378   1.7935  176.317   2.1817 3.060867 2.824266 
1 1 1    9    7   27 f  466.996   2.3388  2181.02   21.838  2207.71   31.301  2155.72   30.484  469.777   3.3314  464.215   3.2834 5.562195 4.677504 
1 1 1    9    7   28 o  319.931   1.7954  1023.50   11.469  1018.58   15.758  1029.05   16.725  319.116   2.4690  320.746   2.6072 -1.630676 3.590738 
1 1 1    9    7   29 o   96.208   1.5413   92.398   2.9603   89.772   4.0443   95.427   4.3448   94.739   2.1344   97.676   2.2241 -2.937569 3.082608 
1 1 1    9    7   30 o  299.874   1.6575  899.314   9.9392  909.359   14.202  889.670   13.915  301.514   2.3551  298.233   2.3329 3.281219 3.314937 
1 1 1    9    7   31 o  210.389   1.3292  442.466   5.5885  436.593   7.7298  448.898   8.0892  208.928   1.8499  211.850   1.9092 -2.922501 2.658373 
1 1 1    9    7   32 o  196.482   1.3431  385.271   5.2426  378.830   6.9924  393.541   7.9228  194.613   1.7965  198.351   1.9972 -3.737411 2.686275 
1 1 1    9    7   33 o  352.528   1.8349  1242.98   12.920  1253.53   18.794  1233.52   17.792  353.941   2.6549  351.115   2.5336 2.826141 3.669832 
1 1 1    9    7   34 o   99.849   0.9436   99.345   1.8648   97.232   2.4539  102.233   2.8691   98.599   1.2444  101.100   1.4189 -2.501457 1.887270 
1 1 1    9    7   35 o   99.371   0.9347   99.333   1.8393  103.342   2.4645   94.292   2.7635  101.649   1.2122   97.093   1.4231 4.555580 1.869434 
1 1 1    9    7   36 o  139.889   1.2467  195.577   3.4858  201.326   5.0378  190.297   4.8283  141.859   1.7756  137.919   1.7504 3.939529 2.493356 
1 1 1    9    7   37 o  261.966   1.5961  686.816   8.3616  686.950   11.740  686.678   11.912  261.993   2.2406  261.938   2.2738 0.5499268E-01 3.192201 
1 1 1    9    7   38 o   68.949   1.3282   47.399   1.8195   46.158   2.4234   49.002   2.7545   67.920   1.7840   69.977   1.9681 -2.056534 2.656366 
1 1 1    9    7   39 o  133.115   1.0705  177.039   2.8237  175.501   3.7392  179.080   4.3075  132.448   1.4116  133.782   1.6099 -1.334564 2.141084 
1 1 1    9    7   40 o  116.443   1.1630  135.082   2.6708  139.229   4.1659  132.188   3.4801  117.947   1.7660  114.938   1.5139 3.008537 2.326099 
1 1 1    9    7   41 o   88.783   0.9329   78.809   1.6507   78.216   2.2378   79.517   2.4447   88.419   1.2655   89.148   1.3711 -0.7289352 1.865850 
1 1 1    9    7   42 f  170.673   1.3705  292.623   4.6365  299.463   6.1995  283.942   6.9844  172.959   1.7922  168.387   2.0739 4.571976 2.740985 
1 1 1    9    7   43 o   57.959   1.0002   33.653   1.1562   34.109   1.5835   33.132   1.6922   58.382   1.3562   57.537   1.4706 0.8455200 2.000439 
1 1 1    9    7   44 o   77.315   0.8665   59.875   1.3384   61.454   1.8647   58.197   1.9220   78.369   1.1897   76.261   1.2602 2.107674 1.733031 
1 1 1    9    7   45 o   48.923   0.9995   23.899   0.9732   23.390   1.3075   24.531   1.4574   48.342   1.3524   49.503   1.4720 -1.160580 1.998915 
1 1 1    9    7   46 o  147.693   0.9759  218.131   2.8782  214.505   3.9470  222.249   4.2062  146.387   1.3481  148.999   1.4115 -2.611832 1.951870 
1 1 1    9    7   47 o  113.279   0.8329  128.464   1.8865  131.220   2.6597  125.674   2.6761  114.503   1.1614  112.055   1.1941 2.448280 1.665766 
1 1 1    9    7   48 o  168.691   1.0452  285.016   3.5262  286.301   4.9676  283.712   5.0062  169.076   1.4690  168.307   1.4872 0.7693481 2.090429 
1 1 1    9    7   49 o   14.909   2.3652   2.3852   0.6869   2.7548   0.9143   1.9063   1.0408   16.297   2.9098   13.522   3.7296 2.774703 4.730442 
1 1 1    9    7   50 o   70.527   0.6703   49.670   0.9399   48.779   1.2577   50.796   1.4146   69.815   0.9007   71.238   0.9929 -1.422867 1.340560 
1 1 1    9    7   51 o   40.535   0.8300   16.419   0.6717   15.877   0.9169   17.046   0.9867   39.817   1.1514   41.254   1.1958 -1.437756 1.660070 
1 1 1    9    7   52 o   12.986   2.0620   1.8394   0.5313   2.2775   0.6902   1.2022   0.8324   15.042   2.2941   10.929   3.4271 4.112956 4.124077 
1 1 1    9    7   53 o   73.981   0.6212   54.814   0.9174   55.080   1.2602   54.513   1.3381   74.175   0.8495   73.787   0.9067 0.3885040 1.242478 
1 1 1    9    7   54 o   45.522   0.6565   20.684   0.5904   20.322   0.7735   21.190   0.9138   45.051   0.8584   45.993   0.9934 -0.9418373 1.312943 
1 1 1    9    7   55 o   43.951   0.6217   19.377   0.5396   19.532   0.7105   19.166   0.8294   44.164   0.8044   43.737   0.9482 0.4272423 1.243432 
1 1 1    9    7   56 o   17.096   1.2119   2.9061   0.4025   2.7866   0.5070   3.1096   0.6617   16.642   1.5234   17.551   1.8852 -0.9092617 2.423748 
1 1 1    9    7   57 o   90.502   0.6033   82.119   1.0905   82.671   1.5047   81.509   1.5825   90.828   0.8283   90.176   0.8775 0.6520157 1.206688 
1 1 1    9    7   58 o   13.476   1.4421   1.8461   0.3866   1.8540   0.5211   1.8363   0.5764   13.519   1.9273   13.432   2.1457 0.8754539E-01 2.884180 
1 1 1    9    7   59 o   47.282   0.4497   22.384   0.4242   22.174   0.5787   22.628   0.6237   47.045   0.6150   47.518   0.6563 -0.4730377 0.8994075 
1 1 1    9    7   60 o   22.375   0.5461   5.0263   0.2443   5.2174   0.3458   4.8359   0.3451   22.802   0.7583   21.949   0.7862 0.8524933 1.092280 
1 1 1    9    7   61 o   45.101   0.4127   20.370   0.3621   20.291   0.4611   20.498   0.5850   45.000   0.5124   45.202   0.6471 -0.2019539 0.8253635 
1 1 1    9    7   62 o   14.542   0.6394   2.1429   0.1846   1.8692   0.2630   2.4088   0.2593   13.613   0.9661   15.470   0.8379 -1.856785 1.278864 
1 1 1    9    7   63 o   6.6834   1.2439   0.4789   0.1696   0.5504   0.2417   0.4096   0.2380   7.1565   1.7097   6.2102   1.8073 0.9462276 2.487824 
1 1 1    9    7   64 o   15.196   0.4794   2.3094   0.1451   2.4854   0.2179   2.1694   0.1944   15.711   0.6936   14.682   0.6620 1.028283 0.9588441 
1 1 1    9    7   65 o   20.572   0.2821   4.2452   0.1161   4.1654   0.1647   4.3239   0.1636   20.380   0.4040   20.765   0.3939 -0.3854961 0.5642847 
1 1 1    9    7   66 o   15.756   0.3653   2.4972   0.1149   2.4927   0.1673   2.5012   0.1581   15.740   0.5316   15.772   0.5012 -0.3228378E-01 0.7306497 
1 1 1    9    7   67 o   8.5771   0.6232   0.7553   0.1062   0.7277   0.1578   0.7780   0.1435   8.4211   0.9371   8.7331   0.8217 -0.3120327 1.246356 
1 1 1    9    7   68 o   24.032   0.1640   5.7704   0.0784   5.6249   0.1054   5.9514   0.1175   23.695   0.2224   24.369   0.2411 -0.6740627 0.3279695 
1 1 1    9    7   69 o   10.179   0.4776   1.0686   0.0934   1.0977   0.1178   1.0194   0.1532   10.399   0.5664   9.9589   0.7691 0.4400377 0.9551560 
1 1 1    9    7   70 o   14.009   0.3114   1.9988   0.0655   2.0064   0.0720   1.9624   0.1578   14.138   0.2548   13.880   0.5683 0.2585602 0.6228192 
1 1 1    9    7   71 f   2.9981   0.8657   0.0486   0.0847   0.0943   0.1115  -0.0135   0.1301   3.2545   1.2376   2.7416   1.2107 0.5128560 1.731301 
1 1 1    9    7   72 o   4.8669   0.8253   0.2809   0.0777   0.3008   0.0975   0.2463   0.1288   5.1993   0.9740   4.5346   1.3326 0.6646919 1.650586 
1 1 1    9    7   73 o   6.6298   0.5026   0.5191   0.0388   0.5345   0.0412   0.3983   0.1154   7.2759   0.2829   5.9838   0.9646 1.292066 1.005266 
1 1 1    9    7   74 o   3.5873   0.9474   0.1236   0.0874   0.2346   0.1557   0.0725   0.1056   4.2474   1.4846   2.9272   1.1773 1.320185 1.894761 
1 1 1    9    7   75 o   8.1382   0.5403   0.7599   0.0808   0.4981   0.1244   0.9508   0.1062   6.7074   0.9271   9.5689   0.5550 -2.861459 1.080555 
1 1 1    9    7   76 o   2.9558   0.8367   0.0677   0.0719   0.1161   0.1233   0.0427   0.0885   3.3334   1.2926   2.5781   1.0629 0.7552798 1.673498 
1 1 1    9    7   77 o   1.9743   0.6591  -0.0794   0.0672  -0.1360   0.1128  -0.0482   0.0838   1.9836   0.9561   1.9650   0.9075 0.1859879E-01 1.318196 
1 1 1    9    7   78 o   6.6638   0.3451   0.4654   0.0358   0.4435   0.0813   0.4707   0.0399   6.5028   0.6252   6.8247   0.2923 -0.3218694 0.6901651 
1 1 1    9    7   79 o   2.6131   0.7391   0.0411   0.0631  -0.0285   0.0937   0.0990   0.0854   2.1866   0.9919   3.0396   1.0958 -0.8529975 1.478106 
1 1 1    9    7   80 o   2.1873   0.6793  -0.0019   0.0571  -0.0082   0.0851   0.0033   0.0771   2.1989   0.9740   2.1757   0.9473 0.2322459E-01 1.358646 
1 1 1    9    8    0 f  491.348   2.5007  2414.95   34.749  2414.95   34.749  2414.95   34.749  491.348   3.5365  491.348   3.5365 0.000000 0.000000 
1 1 1    9    8    1 o  261.890   1.5433  685.362   8.0782  670.598   11.187  701.449   11.678  258.945   2.1601  264.834   2.2047 -5.888916 3.086535 
1 1 1    9    8    2 o  127.274   1.3654  162.003   3.4756  162.549   4.9088  161.454   4.9218  127.489   1.9252  127.059   1.9368 0.4304352 2.730862 
1 1 1    9    8    3 o  322.721   1.7687  1040.65   11.406  1019.31   15.746  1064.21   16.546  319.244   2.4661  326.199   2.5362 -6.954681 3.537499 
1 1 1    9    8    4 o  246.104   1.5216  605.865   7.4876  612.706   10.506  598.803   10.674  247.517   2.1223  244.692   2.1811 2.824982 3.043281 
1 1 1    9    8    5 o  551.165   2.9600  3039.73   32.621  2991.31   46.412  3086.99   45.859  546.824   4.2437  555.506   4.1277 -8.682312 5.920070 
1 1 1    9    8    6 o  435.974   2.3423  1901.17   20.424  1901.45   28.898  1900.89   28.870  436.006   3.3139  435.943   3.3112 0.6375122E-01 4.684680 
1 1 1    9    8    7 o  511.947   2.7006  2621.64   27.651  2623.54   39.162  2619.76   39.049  512.131   3.8234  511.762   3.8151 0.3693237 5.401258 
1 1 1    9    8    8 o  541.860   2.8439  2936.19   30.812  2972.11   44.171  2902.15   43.001  545.086   4.0517  538.635   3.9917 6.451050 5.687717 
1 1 1    9    8    9 o  234.545   1.5083  550.091   7.0742  553.663   10.109  546.663   9.9032  235.291   2.1481  233.799   2.1179 1.491791 3.016610 
1 1 1    9    8   10 o  184.193   1.5460  339.263   5.6904  340.203   8.2223  338.400   7.8833  184.438   2.2290  183.949   2.1428 0.4887695 3.091953 
1 1 1    9    8   11 o  427.904   2.4850  1829.22   21.204  1804.17   28.807  1858.84   31.325  424.714   3.3914  431.095   3.6332 -6.380432 4.970030 
1 1 1    9    8   12 o  719.383   3.8886  5177.69   55.949  5176.49   79.119  5178.90   79.127  719.300   5.4997  719.467   5.4990 -0.1669922 7.777290 
1 1 1    9    8   13 o  598.221   3.1121  3579.62   37.233  3559.13   52.388  3600.53   52.928  596.492   4.3913  599.950   4.4110 -3.458618 6.224226 
1 1 1    9    8   14 o  445.320   2.5612  1984.19   22.791  1965.99   32.834  2001.12   31.662  443.346   3.7030  447.293   3.5393 -3.947662 5.122367 
1 1 1    9    8   15 o  371.881   2.3841  1383.19   17.732  1390.97   25.124  1375.48   25.028  372.922   3.3686  370.839   3.3746 2.083008 4.768127 
1 1 1    9    8   16 o  656.905   3.3941  4316.87   44.591  4327.12   63.316  4306.78   62.810  657.678   4.8136  656.132   4.7864 1.545898 6.788205 
1 1 1    9    8   17 o  405.847   2.2424  1647.52   18.176  1645.41   26.404  1649.42   25.057  405.598   3.2550  406.096   3.0851 -0.4978333 4.484727 
1 1 1    9    8   18 o  229.569   1.5683  525.110   7.1633  545.461   10.776  508.996   9.5886  233.539   2.3071  225.599   2.1251 7.939575 3.136690 
1 1 1    9    8   19 o  134.054   1.3905  178.643   3.7005  188.210   5.6431  171.425   4.9015  137.183   2.0568  130.924   1.8719 6.259109 2.781038 
1 1 1    9    8   20 o  178.562   1.4634  318.971   5.2224  321.680   7.2692  316.082   7.5076  179.346   2.0266  177.778   2.1115 1.567963 2.926701 
1 1 1    9    8   21 o  458.326   2.5504  2098.61   23.231  2125.05   34.967  2077.71   31.082  460.899   3.7934  455.752   3.4099 5.147491 5.100713 
1 1 1    9    8   22 o  470.910   3.2498  2212.86   30.377  2172.08   40.382  2266.02   46.105  465.940   4.3334  475.879   4.8442 -9.938995 6.499564 
1 1 1    9    8   23 o  355.718   1.9432  1265.51   13.823  1259.17   19.392  1272.07   19.710  354.812   2.7327  356.624   2.7635 -1.811859 3.886467 
1 1 1    9    8   24 o  287.285   1.9412  825.346   11.152  837.675   15.904  813.418   15.643  289.395   2.7477  285.175   2.7427 4.220764 3.882321 
1 1 1    9    8   25 o  127.555   1.3005  162.815   3.3149  170.370   4.6855  155.244   4.6905  130.520   1.7949  124.590   1.8824 5.929466 2.600996 
1 1 1    9    8   26 o  231.837   1.6079  537.104   7.4185  542.246   11.081  532.928   9.9867  232.840   2.3796  230.834   2.1632 2.005432 3.215836 
1 1 1    9    8   27 o  103.456   1.3441  106.767   2.7713  103.928   3.7436  110.209   4.1222  101.938   1.8362  104.973   1.9634 -3.034149 2.688272 
1 1 1    9    8   28 o   78.511   1.6878   61.159   2.5947   59.321   3.3219   64.035   4.1554   77.012   2.1568   80.010   2.5968 -2.997864 3.375666 
1 1 1    9    8   29 o  155.092   1.2040  240.579   3.7328  240.895   5.2036  240.243   5.3577  155.197   1.6765  154.986   1.7285 0.2108154 2.407923 
1 1 1    9    8   30 o   37.568   3.0030   14.140   2.2545   13.619   3.2103   14.647   3.1667   36.883   4.3519   38.252   4.1393 -1.368587 6.006062 
1 1 1    9    8   31 f  186.041   1.2568  346.307   4.6746  340.629   6.6681  351.794   6.5550  184.540   1.8067  187.542   1.7476 -3.001526 2.513616 
1 1 1    9    8   32 o  214.144   1.3050  458.714   5.5784  458.688   7.6565  458.744   8.1440  214.139   1.7877  214.149   1.9015 -0.9140015E-02 2.609921 
1 1 1    9    8   33 o  193.463   1.3459  373.103   5.1562  383.506   7.9151  365.434   6.7960  195.793   2.0213  191.133   1.7778 4.659958 2.691883 
1 1 1    9    8   34 o  183.330   1.1290  336.161   4.1359  335.429   5.7285  336.957   5.9775  183.122   1.5641  183.537   1.6284 -0.4144745 2.257923 
1 1 1    9    8   35 o  197.588   1.1831  390.253   4.6638  386.407   6.3600  394.727   6.8594  196.538   1.6180  198.638   1.7266 -2.099869 2.366251 
1 1 1    9    8   36 o   97.813   0.8584   95.698   1.6739   95.718   2.2781   95.674   2.4679   97.826   1.1644   97.801   1.2617 0.2454376E-01 1.716866 
1 1 1    9    8   37 o   59.951   0.9927   35.556   1.1501   34.470   1.4401   37.470   1.9109   58.703   1.2266   61.200   1.5612 -2.496540 1.985389 
1 1 1    9    8   38 o  172.162   1.2321  296.524   4.2421  302.189   6.0491  291.041   5.9505  173.780   1.7405  170.544   1.7446 3.235764 2.464291 
1 1 1    9    8   39 o   70.013   1.1605   48.953   1.6229   47.181   2.2269   50.960   2.3700   68.666   1.6216   71.361   1.6606 -2.695419 2.320993 
1 1 1    9    8   40 o   53.340   1.2228   28.516   1.3000   29.002   1.7756   27.955   1.9086   53.832   1.6492   52.847   1.8058 0.9849625 2.445547 
1 1 1    9    8   41 o  132.068   1.0161  174.561   2.6749  174.861   3.6389  174.208   3.9455  132.195   1.3763  131.941   1.4952 0.2542114 2.032206 
1 1 1    9    8   42 o  168.984   1.1735  285.829   3.9633  285.495   5.5009  286.191   5.7150  168.884   1.6286  169.084   1.6900 -0.1993866 2.347002 
1 1 1    9    8   43 o   72.539   0.9144   52.589   1.3241   51.631   1.8111   53.690   1.9409   71.831   1.2607   73.246   1.3249 -1.415504 1.828840 
1 1 1    9    8   44 o   86.273   0.8542   74.328   1.4702   72.445   1.9998   76.543   2.1688   85.088   1.1752   87.458   1.2399 -2.370567 1.708323 
1 1 1    9    8   45 o   66.111   0.9890   43.899   1.2966   44.976   1.7366   42.543   1.9491   67.035   1.2953   65.187   1.4950 1.847374 1.978088 
1 1 1    9    8   46 o   10.574   2.7333   0.9098   0.7492   0.9480   0.9880   0.8581   1.1494   10.482   3.7318   10.667   3.9945 -0.1849537 5.466541 
1 1 1    9    8   47 o   65.124   0.7558   42.399   0.9779   42.054   1.3070   42.837   1.4738   64.827   1.0080   65.422   1.1264 -0.5953522 1.511591 
1 1 1    9    8   48 o   48.220   0.8298   23.258   0.7944   23.129   1.0594   23.423   1.2006   48.070   1.1019   48.369   1.2411 -0.2983932 1.659663 
1 1 1    9    8   49 o   66.968   0.7157   44.810   0.9544   44.069   1.2867   45.716   1.4231   66.356   0.9696   67.580   1.0529 -1.223465 1.431300 
1 1 1    9    8   50 f   22.573   1.3589   5.0750   0.6081   4.8320   0.8004   5.4067   0.9351   21.944   1.8238   23.203   2.0150 -1.259418 2.717769 
1 1 1    9    8   51 o   26.178   1.1493   6.9431   0.5925   7.3332   0.7860   6.4300   0.9016   27.046   1.4532   25.310   1.7810 1.736115 2.298635 
1 1 1    9    8   52 o   41.720   0.7519   17.501   0.6214   17.966   0.8300   16.909   0.9374   42.358   0.9797   41.083   1.1409 1.274742 1.503810 
1 1 1    9    8   53 o   39.047   0.7260   15.225   0.5602   14.969   0.7347   15.581   0.8658   38.660   0.9502   39.433   1.0978 -0.7729645 1.451916 
1 1 1    9    8   54 o   23.556   1.0460   5.6589   0.4768   5.9531   0.6116   5.2028   0.7614   24.362   1.2553   22.749   1.6735 1.613583 2.091978 
1 1 1    9    8   55 o   47.044   0.6511   22.178   0.6125   22.159   0.8748   22.196   0.8580   47.024   0.9301   47.065   0.9115 -0.4152298E-01 1.302288 
1 1 1    9    8   56 o   52.989   0.5449   27.951   0.5662   27.262   0.7279   29.007   0.9011   52.176   0.6975   53.803   0.8374 -1.626495 1.089833 
1 1 1    9    8   57 o   27.739   0.7077   7.7686   0.3783   7.9050   0.4775   7.5386   0.6200   28.082   0.8502   27.397   1.1315 0.6845016 1.415360 
1 1 1    9    8   58 o   27.287   0.7603   7.6260   0.4047   8.2776   0.5320   6.7309   0.6236   28.715   0.9264   25.859   1.2058 2.856083 1.520557 
1 1 1    9    8   59 o   30.391   0.4446   9.2562   0.2699   9.2557   0.3919   9.2567   0.3722   30.389   0.6449   30.394   0.6122 -0.4924774E-02 0.8892178 
1 1 1    9    8   60 o   20.173   0.5350   4.0698   0.2150   4.2583   0.3210   3.9164   0.2895   20.592   0.7795   19.753   0.7329 0.8392315 1.069922 
1 1 1    9    8   61 o   27.951   0.4037   7.7474   0.2236   7.2433   0.2931   8.4484   0.3456   26.880   0.5452   29.023   0.5955 -2.143248 0.8073810 
1 1 1    9    8   62 o   23.199   0.3683   5.3849   0.1700   5.5171   0.2545   5.2783   0.2285   23.453   0.5427   22.945   0.4979 0.5074520 0.7365032 
1 1 1    9    8   63 o   16.775   0.4639   2.8499   0.1535   2.7003   0.2339   2.9631   0.2035   16.377   0.7141   17.174   0.5925 -0.7964268 0.9278732 
1 1 1    9    8   64 o   28.391   0.2292   8.0295   0.1258   8.2456   0.2075   7.9038   0.1582   28.685   0.3616   28.096   0.2816 0.5892220 0.4583116 
1 1 1    9    8   65 o   24.364   0.2251   5.9647   0.1054   5.8864   0.1745   6.0097   0.1323   24.231   0.3602   24.497   0.2700 -0.2658997 0.4501438 
1 1 1    9    8   66 o   7.9386   0.7830   0.6393   0.1221   0.7049   0.1954   0.5973   0.1564   8.2500   1.1840   7.6273   1.0251 0.6226501 1.566038 
1 1 1    9    8   67 f   5.3225   0.9516   0.3134   0.1008   0.2906   0.1551   0.3301   0.1328   5.1366   1.4476   5.5085   1.2356 -0.3719621 1.903195 
1 1 1    9    8   68 o   24.766   0.2079   6.3511   0.0908   6.5901   0.1070   5.7347   0.1718   25.648   0.2086   23.883   0.3597 1.764917 0.4157803 
1 1 1    9    8   69 o   11.019   0.4824   1.2896   0.1018   1.4702   0.1330   1.0338   0.1582   12.031   0.5527   10.007   0.7907 2.023311 0.9647191 
1 1 1    9    8   70 o   7.3416   0.5949   0.5316   0.0734   0.5066   0.0829   0.6227   0.1580   7.0420   0.5885   7.6412   1.0341 -0.5991702 1.189844 
1 1 1    9    8   71 f   3.9452   1.0041   0.1549   0.0983   0.1129   0.1224   0.2313   0.1650   3.4407   1.2999   4.4498   1.5308 -1.009111 2.008248 
1 1 1    9    8   72 o   5.0920   0.8664   0.3125   0.0864   0.3308   0.1120   0.2857   0.1358   5.3679   1.0816   4.8161   1.3538 0.5518351 1.732810 
1 1 1    9    8   73 f   5.7569   0.7071   0.3763   0.0789   0.3763   0.1053   0.3764   0.1192   5.8460   0.9004   5.6678   1.0905 0.1782069 1.414187 
1 1 1    9    8   74 o   3.8019   0.9405   0.1767   0.0872   0.1549   0.1485   0.1881   0.1077   3.6803   1.4203   3.9234   1.2333 -0.2431092 1.881044 
1 1 1    9    8   75 o   7.8621   0.3729   0.6478   0.0578   0.7121   0.0782   0.5704   0.0858   8.3248   0.4695   7.3993   0.5795 0.9254827 0.7458295 
1 1 1    9    8   76 o   5.6804   0.5851   0.3421   0.0636   0.3789   0.1087   0.3231   0.0784   5.8482   0.9295   5.5127   0.7108 0.3354650 1.170122 
1 1 1    9    8   77 o   3.2614   0.7886   0.1156   0.0598   0.1454   0.1008   0.0995   0.0742   3.5191   1.1972   3.0038   1.0268 0.5152879 1.577193 
1 1 1    9    8   78 o   7.4000   0.3093   0.5921   0.0399   0.4929   0.0747   0.6317   0.0472   6.8959   0.5418   7.9042   0.2987 -1.008238 0.6186700 
1 1 1    9    8   79 o   3.8902   0.5874   0.1820   0.0432   0.1204   0.0731   0.2152   0.0536   3.2392   1.0157   4.5413   0.5905 -1.302014 1.174898 
1 1 1    9    8   80 o   3.3902   0.6541   0.1314   0.0456   0.1400   0.0654   0.1233   0.0636   3.4961   0.9224   3.2843   0.9278 0.2118232 1.308242 
1 1 1    9    9    0 o   79.777   1.9816   63.884   4.4594   63.884   4.4594   63.884   4.4594   79.777   2.8025   79.777   2.8025 0.000000 0.000000 
1 1 1    9    9    1 o   55.097   2.3768   30.369   2.6185   30.672   3.6755   30.057   3.7314   55.376   3.3186   54.819   3.4034 0.5578041 4.753588 
1 1 1    9    9    2 o  198.142   1.4956  392.635   5.9266  392.135   8.3874  393.135   8.3756  198.016   2.1179  198.268   2.1122 -0.2523956 2.991108 
1 1 1    9    9    3 o  289.278   1.6390  836.883   9.4824  839.839   13.459  833.970   13.362  289.785   2.3222  288.771   2.3136 1.014160 3.278019 
1 1 1    9    9    4 o  231.271   1.7575  532.846   8.0512  549.507   12.352  520.538   10.616  234.401   2.6347  228.142   2.3267 6.259140 3.515032 
1 1 1    9    9    5 o  338.944   1.8301  1148.92   12.405  1143.57   17.455  1154.37   17.634  338.147   2.5809  339.740   2.5953 -1.592377 3.660117 
1 1 1    9    9    6 o  639.566   3.1767  4091.88   40.634  4091.66   57.466  4092.09   57.464  639.549   4.4927  639.583   4.4923 -0.3411865E-01 6.353343 
1 1 1    9    9    7 o  772.595   3.8008  5971.94   58.730  5977.16   83.145  5966.75   82.968  772.931   5.3786  772.258   5.3718 0.6729126 7.601646 
1 1 1    9    9    8 o   73.866   1.9331   54.556   2.8545   56.908   4.0703   52.279   4.0042   75.433   2.6979   72.300   2.7692 3.133087 3.866163 
1 1 1    9    9    9 o  270.880   1.6379  733.683   8.8721  725.423   12.424  742.277   12.674  269.325   2.3066  272.436   2.3260 -3.110596 3.275732 
1 1 1    9    9   10 o  223.928   1.5214  501.540   6.8085  503.194   9.4525  499.757   9.8151  224.312   2.1070  223.544   2.1954 0.7679443 3.042862 
1 1 1    9    9   11 o  585.175   3.1257  3423.35   36.503  3455.32   53.519  3395.55   49.915  587.722   4.5531  582.627   4.2836 5.094604 6.251419 
1 1 1    9    9   12 o  507.393   2.6744  2574.53   27.134  2601.27   38.831  2549.02   37.932  509.967   3.8073  504.820   3.7570 5.146210 5.348820 
1 1 1    9    9   13 o  619.249   3.2155  3835.40   39.819  3801.51   55.760  3870.66   56.881  616.459   4.5226  622.038   4.5722 -5.578369 6.431067 
1 1 1    9    9   14 o  432.153   2.3711  1867.87   20.471  1869.04   29.658  1866.81   28.292  432.280   3.4304  432.026   3.2743 0.2543945 4.742235 
1 1 1    9    9   15 o  271.193   1.6212  735.518   8.7930  737.053   12.469  734.000   12.401  271.474   2.2966  270.911   2.2888 0.5626221 3.242375 
1 1 1    9    9   16 o  367.727   1.9750  1351.81   14.500  1362.74   21.179  1342.17   19.894  369.124   2.8689  366.329   2.7153 2.794373 3.950090 
1 1 1    9    9   17 o  198.794   2.0219  396.204   7.9763  387.341   11.981  403.259   10.689  196.790   3.0442  200.798   2.6617 -4.007660 4.043744 
1 1 1    9    9   18 o  399.296   2.2091  1594.95   17.623  1589.90   25.497  1599.58   24.384  398.688   3.1976  399.905   3.0488 -1.217133 4.418108 
1 1 1    9    9   19 o  501.457   2.7708  2516.61   27.674  2503.74   40.986  2527.40   37.518  500.269   4.0964  502.645   3.7321 -2.376160 5.541584 
1 1 1    9    9   20 o  203.936   1.6047  415.542   6.5210  420.609   9.6739  411.323   8.8282  205.073   2.3586  202.798   2.1766 2.274216 3.209493 
1 1 1    9    9   21 o  598.631   3.0987  3584.91   37.095  3553.65   51.975  3617.38   52.960  595.973   4.3605  601.290   4.4039 -5.317139 6.197444 
1 1 1    9    9   22 o  178.019   1.8757  314.229   6.5886  301.164   8.5636  333.180   10.314  173.526   2.4675  182.512   2.8256 -8.985825 3.751326 
1 1 1    9    9   23 o   77.207   2.2764   59.592   3.5093   64.415   5.0313   55.024   4.8972   80.247   3.1349   74.166   3.3015 6.081047 4.552722 
1 1 1    9    9   24 o  355.216   2.3891  1257.94   16.527  1280.96   26.712  1243.66   21.038  357.827   3.7325  352.606   2.9832 5.220398 4.778179 
1 1 1    9    9   25 o   64.069   1.9241   40.972   2.4628   39.090   3.3900   43.075   3.5839   62.514   2.7114   65.623   2.7307 -3.108944 3.848138 
1 1 1    9    9   26 o  179.152   1.3110  320.986   4.6972  325.975   6.6641  316.060   6.6218  180.536   1.8456  177.768   1.8625 2.767242 2.622071 
1 1 1    9    9   27 f  128.386   1.3259  164.820   3.3979  165.415   4.9660  164.297   4.6593  128.603   1.9308  128.169   1.8176 0.4341888 2.651720 
1 1 1    9    9   28 o  444.024   2.4519  1974.29   21.696  1991.30   29.531  1954.34   31.982  446.115   3.3098  441.932   3.6185 4.183350 4.903851 
1 1 1    9    9   29 o  361.511   2.0427  1308.03   14.712  1301.91   21.759  1313.19   19.968  360.723   3.0160  362.299   2.7557 -1.575470 4.085339 
1 1 1    9    9   30 o   96.285   1.2541   92.386   2.3808   90.749   3.1026   94.730   3.7128   95.253   1.6286   97.317   1.9076 -2.063248 2.508235 
1 1 1    9    9   31 f  231.432   1.4203  535.524   6.5664  530.273   9.0519  541.356   9.5398  230.236   1.9658  232.627   2.0504 -2.390091 2.840531 
1 1 1    9    9   32 o  307.837   1.7903  948.289   11.018  946.771   15.802  949.726   15.370  307.595   2.5687  308.080   2.4945 -0.4855042 3.580613 
1 1 1    9    9   33 o  251.394   1.4473  632.551   7.2678  637.970   10.054  626.621   10.518  252.525   1.9908  250.263   2.1013 2.262421 2.894614 
1 1 1    9    9   34 o  274.746   1.6476  755.396   9.0534  755.794   12.768  754.992   12.839  274.819   2.3230  274.672   2.3371 0.1470947 3.295234 
1 1 1    9    9   35 o   59.087   1.1368   34.888   1.3246   34.696   1.7319   35.158   2.0560   58.893   1.4704   59.280   1.7342 -0.3870277 2.273624 
1 1 1    9    9   36 o  224.615   1.3838  504.578   6.2125  497.651   8.6079  512.109   8.9752  223.009   1.9299  226.221   1.9837 -3.212067 2.767647 
1 1 1    9    9   37 o  190.237   1.1735  361.586   4.4253  365.997   6.7396  358.242   5.8674  191.249   1.7620  189.226   1.5504 2.023300 2.346960 
1 1 1    9    9   38 o   53.629   0.8302   28.738   0.8871   28.398   1.2004   29.147   1.3167   53.281   1.1265   53.978   1.2197 -0.6962013 1.660301 
1 1 1    9    9   39 o  125.419   0.8813  157.461   2.2007  158.372   2.9795  156.367   3.2645  125.821   1.1840  125.016   1.3056 0.8045883 1.762563 
1 1 1    9    9   40 o   47.243   1.3396   22.261   1.2618   21.359   1.7059   23.351   1.8750   46.191   1.8466   48.294   1.9412 -2.103615 2.679181 
1 1 1    9    9   41 o  137.946   1.0391  190.277   2.8521  188.883   3.8375  191.997   4.2629  137.387   1.3966  138.505   1.5389 -1.117828 2.078135 
1 1 1    9    9   42 o  104.272   0.9945  108.666   2.0181  108.173   2.5701  109.460   3.2591  103.974   1.2359  104.571   1.5583 -0.5971146 1.988920 
1 1 1    9    9   43 o  109.472   0.8387  119.959   1.8347  121.049   2.5506  118.792   2.6411  109.989   1.1595  108.956   1.2120 1.033218 1.677323 
1 1 1    9    9   44 o   56.175   0.8896   31.544   0.9939   31.234   1.3335   31.931   1.4907   55.868   1.1934   56.482   1.3197 -0.6147041 1.779255 
1 1 1    9    9   45 o   44.377   0.9871   19.672   0.8711   19.327   1.1664   20.107   1.3098   43.940   1.3273   44.813   1.4614 -0.8731041 1.974152 
1 1 1    9    9   46 o   67.576   0.7776   45.679   1.0487   45.382   1.4344   46.022   1.5372   67.341   1.0650   67.811   1.1334 -0.4697952 1.555280 
1 1 1    9    9   47 o   92.216   0.7999   85.211   1.4631   85.853   1.9515   84.386   2.2109   92.619   1.0535   91.812   1.2040 0.8066864 1.599856 
1 1 1    9    9   48 o   83.162   0.7291   68.950   1.2073   66.503   1.6215   71.994   1.8086   81.515   0.9946   84.808   1.0663 -3.292976 1.458148 
1 1 1    9    9   49 o   48.727   0.7949   23.741   0.7704   23.469   1.0341   24.080   1.1551   48.418   1.0679   49.037   1.1778 -0.6193695 1.589801 
1 1 1    9    9   50 o   73.047   0.6752   53.341   0.9837   52.478   1.3369   54.360   1.4526   72.406   0.9232   73.689   0.9857 -1.282181 1.350483 
1 1 1    9    9   51 o   32.570   0.9165   10.636   0.5890   10.657   0.7729   10.606   0.9097   32.615   1.1849   32.525   1.3984 0.9012985E-01 1.832905 
1 1 1    9    9   52 o   29.187   1.0052   8.6429   0.5650   8.9254   0.7153   8.1745   0.9211   29.841   1.1985   28.532   1.6141 1.309256 2.010395 
1 1 1    9    9   53 o   40.511   0.7027   16.457   0.5609   16.541   0.7336   16.340   0.8701   40.641   0.9026   40.381   1.0773 0.2594032 1.405455 
1 1 1    9    9   54 o   43.244   0.7061   18.739   0.6107   18.967   0.8689   18.517   0.8585   43.504   0.9986   42.984   0.9986 0.5199356 1.412266 
1 1 1    9    9   55 f   21.344   0.9958   4.5405   0.4135   4.4140   0.5235   4.7504   0.6742   20.964   1.2485   21.723   1.5518 -0.7590313 1.991694 
1 1 1    9    9   56 o   37.142   0.5990   13.787   0.4349   13.645   0.5573   14.009   0.6954   36.907   0.7550   37.377   0.9302 -0.4708786 1.198072 
1 1 1    9    9   57 f   20.811   0.8931   4.2202   0.3500   3.9688   0.4228   4.7677   0.6240   19.876   1.0636   21.745   1.4349 -1.868418 1.786120 
1 1 1    9    9   58 o   42.647   0.5004   18.219   0.4266   17.778   0.5922   18.694   0.6150   42.112   0.7032   43.181   0.7121 -1.069351 1.000733 
1 1 1    9    9   59 o   16.914   0.7964   2.8262   0.2611   2.6642   0.3270   3.1116   0.4340   16.271   1.0048   17.556   1.2360 -1.284983 1.592855 
1 1 1    9    9   60 o   40.301   0.3686   16.266   0.2968   16.030   0.4102   16.524   0.4300   39.997   0.5128   40.606   0.5295 -0.6093636 0.7371004 
1 1 1    9    9   61 o   17.777   0.5094   3.1837   0.1800   3.0994   0.2683   3.2527   0.2426   17.557   0.7640   17.997   0.6741 -0.4396935 1.018895 
1 1 1    9    9   62 o   40.282   0.3083   16.254   0.2483   16.732   0.3558   15.801   0.3467   40.858   0.4355   39.705   0.4365 1.152946 0.6165944 
1 1 1    9    9   63 o   17.166   0.3726   3.0001   0.1185   2.8473   0.2093   3.0721   0.1437   16.827   0.6221   17.506   0.4104 -0.6791286 0.7452636 
1 1 1    9    9   64 o   15.787   0.3198   2.6346   0.0848   2.2547   0.1700   2.7606   0.0979   14.973   0.5676   16.602   0.2947 -1.629428 0.6395748 
1 1 1    9    9   65 o   8.1354   0.6781   0.6778   0.1087   0.6583   0.1672   0.6921   0.1432   8.0189   1.0426   8.2520   0.8674 -0.2330446 1.356226 
1 1 1    9    9   66 o   19.192   0.1948   3.7142   0.0717   3.6103   0.1189   3.7735   0.0899   18.973   0.3135   19.410   0.2315 -0.4368916 0.3896512 
1 1 1    9    9   67 o   4.9566   0.9666   0.2779   0.1087   0.4029   0.1436   0.1105   0.1663   6.0882   1.2226   3.8249   1.4974 2.263292 1.933135 
1 1 1    9    9   68 o   17.420   0.3564   3.1508   0.1194   3.4214   0.1536   2.7374   0.1898   18.423   0.4168   16.418   0.5782 2.004982 0.7127044 
1 1 1    9    9   69 f   3.6518   1.0473   0.0825   0.1249   0.1618   0.1584  -0.0479   0.2031   4.0312   1.4882   3.2724   1.4739 0.7588091 2.094552 
1 1 1    9    9   70 o   10.241   0.4984   1.1049   0.0933   1.1391   0.1124   1.0294   0.1671   10.572   0.5318   9.9103   0.8430 0.6619406 0.9967311 
1 1 1    9    9   71 o   4.8440   0.8772   0.2945   0.0939   0.3859   0.1182   0.1385   0.1545   5.9585   0.9922   3.7295   1.4468 2.229001 1.754310 
1 1 1    9    9   72 o   4.7300   0.8171   0.2819   0.0860   0.4012   0.1138   0.1228   0.1314   6.0265   0.9440   3.4335   1.3340 2.592985 1.634237 
1 1 1    9    9   73 o   3.4585   0.8903   0.1309   0.0825   0.0762   0.1159   0.1870   0.1174   3.0171   1.2254   3.8998   1.2918 -0.8827579 1.780584 
1 1 1    9    9   74 f   2.5223   0.7827   0.0015   0.0766   0.0386   0.1107  -0.0325   0.1061   2.7376   1.1618   2.3070   1.0491 0.4306443 1.565353 
1 1 1    9    9   75 o   4.7972   0.6486   0.2590   0.0606   0.2060   0.0848   0.3143   0.0867   4.2006   1.0184   5.3937   0.8033 -1.193090 1.297138 
1 1 1    9    9   76 o   2.1306   0.6705  -0.0316   0.0598   0.0339   0.0874  -0.0894   0.0821   2.5019   1.0453   1.7593   0.8400 0.7425833 1.341009 
1 1 1    9    9   77 o   3.2224   0.7711   0.1198   0.0583   0.0877   0.1058   0.1337   0.0699   3.0410   1.1938   3.4039   0.9763 -0.3629477 1.542202 
1 1 1    9    9   78 o   5.3354   0.4974   0.3012   0.0486   0.3044   0.0883   0.2999   0.0583   5.2922   0.8343   5.3785   0.5418 -0.8630562E-01 0.9947729 
1 1 1    9    9   79 o   5.7343   0.4611   0.4318   0.0385   0.2050   0.0714   0.5245   0.0456   4.2717   0.8659   7.1970   0.3171 -2.925271 0.9221163 
1 1 1    9   10    0 o  410.684   2.2318  1687.05   25.921  1687.05   25.921  1687.05   25.921  410.684   3.1562  410.684   3.1562 0.000000 0.000000 
1 1 1    9   10    1 o  299.308   1.6808  895.892   10.061  890.203   14.163  901.689   14.296  298.349   2.3735  300.267   2.3805 -1.918549 3.361628 
1 1 1    9   10    2 o  790.911   3.8899  6258.36   61.530  6278.59   87.352  6238.44   86.685  792.178   5.5134  789.643   5.4889 2.535339 7.779838 
1 1 1    9   10    3 o  130.313   1.5943  169.767   4.1440  168.982   5.6509  170.679   6.0954  129.988   2.1736  130.639   2.3329 -0.6503601 3.188604 
1 1 1    9   10    4 o  894.015   4.3778  7997.21   78.273  7958.31  110.059  8037.01  111.342  891.818   6.1705  896.213   6.2118 -4.395325 8.755620 
1 1 1    9   10    5 o   87.267   1.7351   76.114   3.0242   77.052   4.4042   75.277   4.1600   87.775   2.5088   86.759   2.3975 1.015961 3.470172 
1 1 1    9   10    6 o  398.724   2.0838  1590.02   16.617  1586.81   23.462  1593.25   23.538  398.320   2.9452  399.128   2.9487 -0.8074036 4.167609 
1 1 1    9   10    7 o  200.261   1.3817  400.812   5.5321  391.782   7.6961  410.467   7.9577  197.929   1.9442  202.594   1.9640 -4.664886 2.763496 
1 1 1    9   10    8 o  279.626   1.6392  781.483   9.1533  790.565   13.354  773.433   12.571  281.157   2.3747  278.095   2.2603 3.061890 3.278448 
1 1 1    9   10    9 o  262.296   1.7260  688.354   9.0483  679.031   12.988  697.148   12.613  260.569   2.4922  264.023   2.3886 -3.454315 3.452008 
1 1 1    9   10   10 o  487.495   2.5995  2374.02   25.185  2403.55   37.915  2350.69   33.691  490.199   3.8673  484.791   3.4748 5.408752 5.199049 
1 1 1    9   10   11 o  571.295   2.8564  3264.44   32.634  3284.62   46.487  3244.84   45.823  573.034   4.0562  569.555   4.0227 3.479248 5.712733 
1 1 1    9   10   12 o  341.292   1.9190  1164.95   13.099  1162.02   18.503  1167.89   18.546  340.862   2.7141  341.721   2.7136 -0.8591003 3.838003 
1 1 1    9   10   13 o  563.508   3.1032  3172.75   34.732  3208.60   52.420  3144.70   46.372  566.330   4.6280  560.686   4.1353 5.644592 6.206397 
1 1 1    9   10   14 o  420.538   2.3230  1768.61   19.510  1763.55   26.852  1774.27   28.393  419.903   3.1975  421.172   3.3708 -1.269012 4.646052 
1 1 1    9   10   15 o  495.494   2.6132  2455.85   25.896  2460.16   36.730  2451.59   36.517  495.926   3.7032  495.062   3.6881 0.8636475 5.226465 
1 1 1    9   10   16 o  605.792   3.1440  3671.00   38.087  3702.36   54.402  3640.84   53.340  608.328   4.4714  603.257   4.4210 5.071899 6.288000 
1 1 1    9   10   17 o   53.740   2.6893   28.817   2.8867   27.398   3.9631   30.422   4.2132   52.333   3.7864   55.146   3.8200 -2.812862 5.378557 
1 1 1    9   10   18 o  364.102   2.0497  1326.15   14.913  1322.11   21.535  1329.87   20.671  363.567   2.9616  364.636   2.8345 -1.068970 4.099467 
1 1 1    9   10   19 f  319.673   1.9020  1022.09   12.160  1023.51   17.289  1020.70   17.106  319.892   2.7024  319.454   2.6774 0.4378967 3.804078 
1 1 1    9   10   20 f  201.952   1.9475  407.930   7.8662  408.394   11.127  407.467   11.122  202.067   2.7532  201.837   2.7553 0.2295380 3.895089 
1 1 1    9   10   21 o  453.913   2.2992  2059.99   20.864  2028.35   29.011  2093.88   30.028  450.306   3.2212  457.520   3.2816 -7.214172 4.598386 
1 1 1    9   10   22 o  440.266   2.7559  1938.05   24.253  1972.37   35.006  1906.37   33.632  444.010   3.9421  436.522   3.8523 7.488312 5.511819 
1 1 1    9   10   23 o  429.960   2.3423  1849.63   20.127  1857.85   27.975  1840.81   28.981  430.953   3.2457  428.966   3.3780 1.987488 4.684549 
1 1 1    9   10   24 f  229.336   1.8322  526.116   8.4031  519.015   11.894  533.193   11.874  227.790   2.6107  230.882   2.5714 -3.091385 3.664396 
1 1 1    9   10   25 o  251.874   1.5875  634.521   7.9968  630.745   11.272  638.349   11.347  251.120   2.2443  252.629   2.2458 -1.509048 3.174984 
1 1 1    9   10   26 o  150.844   1.6210  227.033   4.8304  231.131   7.4682  224.085   6.3335  152.008   2.4565  149.679   2.1157 2.329498 3.242003 
1 1 1    9   10   27 o  295.835   1.7439  875.390   10.318  869.132   14.491  881.825   14.693  294.763   2.4581  296.907   2.4744 -2.144043 3.487819 
1 1 1    9   10   28 o  282.307   1.7604  797.007   9.9348  805.865   14.298  788.737   13.814  283.822   2.5188  280.792   2.4599 3.029907 3.520721 
1 1 1    9   10   29 o  117.968   1.2493  139.182   2.9469  139.922   4.2175  138.476   4.1192  118.274   1.7829  117.662   1.7505 0.6122665 2.498590 
1 1 1    9   10   30 o   47.307   1.9711   22.787   1.8160   24.406   2.3672   20.470   2.8311   49.390   2.3965   45.223   3.1301 4.166183 3.942153 
1 1 1    9   10   31 o  187.310   1.2663  351.160   4.7313  353.763   6.4740  348.176   6.9317  188.058   1.7213  186.562   1.8577 1.495529 2.532590 
1 1 1    9   10   32 o   73.225   1.2369   53.520   1.7944   52.800   2.3727   54.483   2.7427   72.652   1.6329   73.798   1.8582 -1.145988 2.473731 
1 1 1    9   10   33 o  133.235   1.2172  177.779   3.2382  181.475   4.4817  173.741   4.6840  134.688   1.6637  131.783   1.7772 2.904816 2.434413 
1 1 1    9   10   34 o   78.739   1.1509   61.991   1.8118   63.194   2.6065   60.865   2.5201   79.478   1.6397   78.000   1.6155 1.478096 2.301836 
1 1 1    9   10   35 o  187.377   1.2303  351.196   4.6096  347.344   6.4366  355.252   6.6047  186.323   1.7273  188.431   1.7525 -2.107803 2.460668 
1 1 1    9   10   36 o   77.759   0.9305   60.111   1.4289   58.227   1.8647   62.791   2.2239   76.294   1.2221   79.224   1.4036 -2.929916 1.861016 
1 1 1    9   10   37 o   64.512   1.0518   41.712   1.3491   40.951   2.0098   42.335   1.8202   63.974   1.5708   65.050   1.3990 -1.076241 2.103523 
1 1 1    9   10   38 o   90.486   0.8093   81.911   1.4587   81.943   1.9755   81.874   2.1630   90.507   1.0914   90.466   1.1955 0.4103851E-01 1.618694 
1 1 1    9   10   39 o   45.031   0.9192   20.252   0.8163   20.074   1.0667   20.505   1.2682   44.794   1.1907   45.268   1.4007 -0.4740524 1.838434 
1 1 1    9   10   40 o   28.755   1.1195   8.2825   0.6357   8.3201   0.8362   8.2311   0.9785   28.834   1.4500   28.675   1.7061 0.1588078 2.239056 
1 1 1    9   10   41 o   72.698   0.6996   53.175   1.0089   55.703   1.3632   50.113   1.5004   74.622   0.9134   70.774   1.0600 3.847664 1.399239 
1 1 1    9   10   42 o   69.461   0.9278   48.328   1.2877   49.688   1.8002   46.904   1.8426   70.464   1.2774   68.459   1.3458 2.005074 1.855507 
1 1 1    9   10   43 o   84.227   0.8366   70.953   1.4065   70.411   1.9265   71.571   2.0584   83.884   1.1483   84.569   1.2170 -0.6850357 1.673204 
1 1 1    9   10   44 o  162.928   1.0370  265.763   3.3791  268.982   4.7983  262.595   4.7595  163.907   1.4637  161.949   1.4695 1.958176 2.074069 
1 1 1    9   10   45 o   65.865   0.8065   43.433   1.0594   43.622   1.4465   43.214   1.5559   66.022   1.0955   65.708   1.1839 0.3135071 1.613012 
1 1 1    9   10   46 o   10.664   2.6581   0.9704   0.7323   1.4164   0.9817   0.4111   1.0994   11.890   3.7205   9.4368   3.7974 2.453628 5.316245 
1 1 1    9   10   47 o   13.242   2.5512   1.7862   0.6963   1.4270   0.9271   2.2509   1.0545   11.849   3.5973   14.635   3.6185 -2.786155 5.102314 
1 1 1    9   10   48 o   59.076   0.7300   34.962   0.8556   35.148   1.1418   34.724   1.2922   59.260   0.9634   58.893   1.0971 0.3662300 1.460002 
1 1 1    9   10   49 o   61.593   0.7651   37.899   0.9407   39.338   1.3826   36.658   1.2837   62.678   1.1029   60.508   1.0607 2.169487 1.530233 
1 1 1    9   10   50 o   91.293   0.7902   83.557   1.4313   84.166   1.9116   82.781   2.1593   91.680   1.0425   90.905   1.1877 0.7753906 1.580318 
1 1 1    9   10   51 o   26.406   1.0884   7.0207   0.5666   7.1422   0.7449   6.8539   0.8729   26.686   1.3958   26.125   1.6705 0.5607300 2.176874 
1 1 1    9   10   52 o   52.573   0.6396   27.745   0.6669   28.215   0.8915   27.147   1.0050   53.086   0.8397   52.061   0.9652 1.024418 1.279296 
1 1 1    9   10   53 o   55.777   0.5989   31.168   0.6621   31.242   0.8801   31.070   1.0050   55.860   0.7878   55.694   0.9023 0.1650810 1.197814 
1 1 1    9   10   54 o   77.597   0.5869   60.325   0.9107   59.740   1.2921   60.903   1.2838   77.221   0.8366   77.972   0.8232 -0.7508316 1.173748 
1 1 1    9   10   55 o   45.929   0.5360   21.085   0.4857   20.852   0.6351   21.413   0.7539   45.630   0.6959   46.228   0.8154 -0.5980988 1.072031 
1 1 1    9   10   56 o   9.7024   1.7568   0.9865   0.3364   0.9426   0.4302   1.0557   0.5398   9.4330   2.2982   9.9717   2.6576 -0.5386515 3.513501 
1 1 1    9   10   57 o   22.511   0.7294   5.1005   0.3202   5.1275   0.4105   5.0586   0.5119   22.600   0.9082   22.422   1.1416 0.1777000 1.458765 
1 1 1    9   10   58 o   22.509   0.6852   5.0908   0.3069   5.0669   0.4132   5.1203   0.4584   22.456   0.9200   22.562   1.0158 -0.1061916 1.370492 
1 1 1    9   10   59 o   16.313   0.7866   2.6922   0.2485   2.7142   0.3152   2.6560   0.4040   16.420   0.9599   16.207   1.2463 0.2137680 1.573163 
1 1 1    9   10   60 o   7.3102   1.5169   0.5583   0.2288   0.5405   0.2840   0.5911   0.3863   7.1189   1.9414   7.5015   2.3312 -0.3825440 3.033717 
1 1 1    9   10   61 o   10.340   0.8144   1.1112   0.1641   0.8788   0.2414   1.3110   0.2238   9.2901   1.2993   11.391   0.9823 -2.100393 1.628828 
1 1 1    9   10   62 o   10.956   0.6374   1.2215   0.1367   1.1728   0.2143   1.2549   0.1775   10.757   0.9960   11.154   0.7957 -0.3970375 1.274805 
1 1 1    9   10   63 o   25.701   0.2191   6.6476   0.1076   6.5078   0.1803   6.7248   0.1340   25.484   0.3538   25.918   0.2585 -0.4336815 0.4381942 
1 1 1    9   10   64 o   15.389   0.2676   2.4258   0.0703   2.2769   0.1412   2.4749   0.0811   15.057   0.4688   15.722   0.2580 -0.6648455 0.5351109 
1 1 1    9   10   65 o   18.019   0.4641   3.5360   0.1009   3.6070   0.1071   2.9714   0.3018   18.973   0.2822   17.065   0.8844 1.907827 0.9282959 
1 1 1    9   10   66 o   17.727   0.4598   3.1627   0.1455   3.1338   0.1706   3.2400   0.2787   17.634   0.4837   17.820   0.7821 -0.1856346 0.9195902 
1 1 1    9   10   67 o   13.284   0.6011   1.8796   0.1524   2.0804   0.1958   1.5712   0.2427   14.283   0.6854   12.286   0.9876 1.997752 1.202156 
1 1 1    9   10   68 f   3.8648   1.1107   0.1055   0.1321   0.1335   0.1626   0.0513   0.2266   3.8815   1.4893   3.8480   1.6483 0.3354883E-01 2.221444 
1 1 1    9   10   69 o   9.8578   0.5720   1.0098   0.1107   1.0030   0.1433   1.0198   0.1742   9.8541   0.7269   9.8616   0.8835 -0.7534027E-02 1.144048 
1 1 1    9   10   70 o   7.0633   0.8090   0.6035   0.1019   0.7768   0.1336   0.3627   0.1575   8.6172   0.7750   5.5094   1.4203 3.107738 1.617977 
1 1 1    9   10   71 o   2.7278   0.8639  -0.0158   0.0967  -0.0175   0.1287  -0.0136   0.1466   2.6397   1.1815   2.8158   1.2607 -0.1760886 1.727803 
1 1 1    9   10   72 o   4.2787   0.8619   0.2274   0.0835   0.3184   0.1147   0.1249   0.1217   5.1642   1.1410   3.3933   1.2920 1.770981 1.723738 
1 1 1    9   10   73 o   3.7717   0.8773   0.1711   0.0776   0.1379   0.1093   0.2048   0.1102   3.4645   1.2406   4.0790   1.2408 -0.6145132 1.754562 
1 1 1    9   10   74 f   3.0763   0.8392   0.0830   0.0773   0.0159   0.1099   0.1486   0.1087   2.5969   1.1307   3.5556   1.2404 -0.9587748 1.678447 
1 1 1    9   10   75 o   3.6651   0.7819   0.1531   0.0673   0.2370   0.0965   0.0738   0.0938   4.4710   1.0878   2.8593   1.1235 1.611714 1.563865 
1 1 1    9   10   76 o   9.1132   0.3780   0.8851   0.0665   0.7338   0.1026   0.9948   0.0873   8.3726   0.6124   9.8538   0.4431 -1.481235 0.7559118 
1 1 1    9   10   77 o   4.2331   0.6723   0.2160   0.0553   0.1548   0.0920   0.2506   0.0691   3.6111   1.1405   4.8552   0.7121 -1.244085 1.344576 
1 1 1    9   10   78 o   3.5069   0.6607   0.1505   0.0494   0.0844   0.0819   0.1882   0.0618   2.8823   1.0689   4.1314   0.7769 -1.249171 1.321457 
1 1 1    9   10   79 o   2.2272   0.6336   0.0272   0.0464  -0.0311   0.0754   0.0625   0.0588   1.9412   0.8833   2.5131   0.9087 -0.5718220 1.267211 
1 1 1    9   11    0 o  778.794   4.0066  6067.75   88.246  6067.75   88.246  6067.75   88.246  778.794   5.6662  778.794   5.6662 0.000000 0.000000 
1 1 1    9   11    1 o  446.237   2.2957  1991.54   20.487  2001.12   29.120  1982.14   28.829  447.300   3.2551  445.174   3.2380 2.125732 4.591317 
1 1 1    9   11    2 o  605.553   3.0205  3667.50   36.577  3637.58   51.226  3698.64   52.243  603.034   4.2473  608.072   4.2958 -5.037964 6.041013 
1 1 1    9   11    3 o  322.078   2.0488  1037.35   13.196  1051.78   18.787  1023.29   18.541  324.289   2.8966  319.867   2.8983 4.421600 4.097562 
1 1 1    9   11    4 o  736.694   3.6370  5428.28   53.576  5371.09   74.851  5488.36   76.718  732.719   5.1077  740.670   5.1790 -7.951294 7.273994 
1 1 1    9   11    5 o  389.905   2.4191  1520.77   18.833  1524.37   25.919  1516.75   27.413  390.396   3.3196  389.414   3.5197 0.9813843 4.838207 
1 1 1    9   11    6 o  352.394   1.8858  1241.90   13.290  1248.90   18.907  1235.05   18.686  353.376   2.6752  351.412   2.6587 1.964325 3.771658 
1 1 1    9   11    7 f  235.397   1.7848  554.489   8.3550  551.229   12.481  557.135   11.247  234.768   2.6582  236.025   2.3825 -1.257034 3.569604 
1 1 1    9   11    8 o  123.523   1.4129  152.505   3.4893  149.236   4.8612  155.980   5.0116  122.158   1.9897  124.887   2.0064 -2.729240 2.825743 
1 1 1    9   11    9 o  374.292   1.9758  1401.08   14.790  1407.80   21.028  1394.51   20.806  375.179   2.8024  373.404   2.7860 1.774445 3.951578 
1 1 1    9   11   10 o  260.425   1.6130  678.416   8.3709  676.634   12.365  679.924   11.373  260.108   2.3770  260.742   2.1809 -0.6338806 3.225913 
1 1 1    9   11   11 o  615.966   3.0618  3794.27   37.708  3845.69   54.137  3745.81   52.553  620.016   4.3658  611.916   4.2941 8.100281 6.123693 
1 1 1    9   11   12 o  227.575   1.5048  518.404   6.8291  511.845   10.015  524.103   9.3361  226.228   2.2135  228.923   2.0391 -2.694763 3.009622 
1 1 1    9   11   13 o  295.166   1.6983  871.179   10.011  868.343   13.782  874.347   14.567  294.658   2.3387  295.673   2.4634 -1.014893 3.396696 
1 1 1    9   11   14 o  286.416   1.8808  820.481   10.774  820.903   15.273  820.063   15.200  286.489   2.6656  286.343   2.6541 0.1463318 3.761583 
1 1 1    9   11   15 o  314.378   1.8039  988.494   11.342  986.214   16.022  990.783   16.059  314.014   2.5511  314.741   2.5511 -0.7265320 3.607814 
1 1 1    9   11   16 o  301.370   2.6500  908.447   15.968  913.551   22.887  903.607   22.290  302.193   3.7868  300.546   3.7083 1.646912 5.300097 
1 1 1    9   11   17 o  359.557   1.9888  1293.09   14.302  1293.17   20.248  1293.00   20.204  359.569   2.8157  359.545   2.8096 0.2395630E-01 3.977658 
1 1 1    9   11   18 o  425.834   2.2871  1813.68   19.477  1800.17   27.341  1827.61   27.752  424.224   3.2224  427.444   3.2463 -3.219513 4.574114 
1 1 1    9   11   19 o  197.619   1.6374  388.593   6.3429  400.487   10.091  380.824   8.1556  200.104   2.5214  195.135   2.0897 4.968643 3.274801 
1 1 1    9   11   20 o  247.913   1.9533  614.533   9.6829  625.616   13.866  603.982   13.528  250.094   2.7721  245.733   2.7526 4.361755 3.906566 
1 1 1    9   11   21 o  472.486   2.4951  2233.05   23.575  2250.26   33.649  2216.45   33.039  474.273   3.5474  470.699   3.5096 3.574402 4.990131 
1 1 1    9   11   22 o  335.039   1.9108  1122.63   12.787  1119.48   17.617  1126.13   18.588  334.545   2.6330  335.533   2.7699 -0.9881592 3.821630 
1 1 1    9   11   23 o  231.070   1.4736  534.036   6.8098  533.219   9.6740  534.839   9.5875  230.895   2.0949  231.246   2.0730 -0.3509521 2.947201 
1 1 1    9   11   24 o  262.758   1.7218  690.409   9.0456  683.335   12.610  697.907   12.982  261.373   2.4123  264.143   2.4575 -2.770782 3.443614 
1 1 1    9   11   25 o  287.419   1.6401  826.056   9.4259  837.996   13.508  814.726   13.159  289.442   2.3335  285.396   2.3054 4.046112 3.280278 
1 1 1    9   11   26 o  565.832   3.0665  3205.04   34.702  3200.56   49.010  3209.55   49.142  565.436   4.3338  566.229   4.3394 -0.7928467 6.132925 
1 1 1    9   11   27 o  194.824   1.5605  380.098   6.0398  383.308   8.1057  376.090   9.0562  195.754   2.0704  193.895   2.3353 1.859650 3.120931 
1 1 1    9   11   28 o  191.185   1.3689  365.382   5.2317  372.991   7.5479  358.346   7.2581  193.099   1.9544  189.271   1.9174 3.827835 2.737891 
1 1 1    9   11   29 o  256.842   1.7640  659.886   9.0451  657.013   12.413  663.139   13.208  256.250   2.4220  257.434   2.5652 -1.183075 3.527985 
1 1 1    9   11   30 o   66.137   1.8219   43.740   2.4081   44.533   3.4862   43.017   3.3303   66.709   2.6130   65.565   2.5397 1.143845 3.643874 
1 1 1    9   11   31 o  111.829   1.1182  124.742   2.4974  132.312   3.6499  118.077   3.4247  115.010   1.5868  108.648   1.5760 6.362610 2.236452 
1 1 1    9   11   32 o   60.474   1.4492   36.476   1.7480   38.087   2.5893   35.128   2.3694   61.696   2.0984   59.252   1.9994 2.443714 2.898443 
1 1 1    9   11   33 o   68.835   1.1214   47.088   1.5334   44.880   2.0348   49.991   2.3329   66.980   1.5190   70.689   1.6501 -3.709167 2.242771 
1 1 1    9   11   34 o   81.977   0.9691   66.596   1.5721   63.188   2.0566   71.387   2.4385   79.479   1.2938   84.475   1.4433 -4.996338 1.938294 
1 1 1    9   11   35 o  258.813   1.3824  669.841   7.1383  662.826   9.7389  677.985   10.493  257.356   1.8921  260.269   2.0159 -2.912903 2.764755 
1 1 1    9   11   36 o  219.687   1.2967  483.120   5.6692  483.901   7.6498  482.169   8.4437  219.894   1.7394  219.481   1.9236 0.4125366 2.593403 
1 1 1    9   11   37 o  168.990   1.0383  285.634   3.4996  284.197   4.7702  287.309   5.1499  168.533   1.4152  169.447   1.5196 -0.9129791 2.076566 
1 1 1    9   11   38 o   61.913   1.0218   38.356   1.2647   36.849   1.7790   39.897   1.7982   60.683   1.4658   63.144   1.4239 -2.460640 2.043561 
1 1 1    9   11   39 o  104.770   0.9276  109.865   1.9402  110.395   2.6695  109.271   2.8247  105.040   1.2707  104.500   1.3516 0.5400238 1.855116 
1 1 1    9   11   40 o  174.566   1.0413  304.958   3.6350  302.434   5.0970  307.571   5.1855  173.831   1.4661  175.300   1.4790 -1.468918 2.082528 
1 1 1    9   11   41 o   92.669   0.7677   85.930   1.4224   85.507   2.0366   86.333   1.9873   92.445   1.1015   92.892   1.0697 -0.4468002 1.535457 
1 1 1    9   11   42 o   59.458   0.7981   35.487   0.9142   34.950   1.5058   35.801   1.1504   59.095   1.2741   59.820   0.9616 -0.7253685 1.596191 
1 1 1    9   11   43 o   84.762   0.6785   71.969   1.1429   72.665   1.5357   71.105   1.7110   85.224   0.9010   84.300   1.0148 0.9247665 1.357063 
1 1 1    9   11   44 o  243.130   1.4281  592.623   6.9443  591.458   9.7825  593.807   9.8594  242.891   2.0138  243.369   2.0256 -0.4781647 2.856278 
1 1 1    9   11   45 o   92.509   1.0480   86.643   1.8126   88.406   2.2139   83.058   3.1566   93.979   1.1779   91.040   1.7336 2.938454 2.095921 
1 1 1    9   11   46 o   85.864   0.8044   74.081   1.3603   75.471   1.7848   72.154   2.1013   86.837   1.0277   84.891   1.2376 1.945816 1.608708 
1 1 1    9   11   47 o   27.322   1.3098   7.5693   0.7034   7.9918   0.9289   7.0015   1.0769   28.234   1.6450   26.409   2.0388 1.824835 2.619680 
1 1 1    9   11   48 o   51.865   0.7656   26.982   0.7885   27.357   1.0577   26.514   1.1829   52.275   1.0117   51.455   1.1495 0.8198242 1.531255 
1 1 1    9   11   49 o   44.716   0.7858   19.893   0.6947   19.199   0.9088   20.869   1.0776   43.788   1.0377   45.644   1.1804 -1.856575 1.571662 
1 1 1    9   11   50 o   44.543   0.7474   19.943   0.6591   20.393   0.8775   19.359   0.9983   45.128   0.9723   43.959   1.1355 1.169415 1.494868 
1 1 1    9   11   51 f   25.370   1.0529   6.6001   0.5220   7.3940   0.6975   5.5888   0.7872   27.154   1.2842   23.585   1.6688 3.568762 2.105744 
1 1 1    9   11   52 o   36.804   0.7186   13.611   0.5248   13.897   0.7039   13.252   0.7874   37.247   0.9450   36.362   1.0827 0.8849869 1.437100 
1 1 1    9   11   53 o   30.058   0.8634   9.0335   0.5178   9.5460   0.7657   8.6016   0.7029   30.839   1.2414   29.277   1.2004 1.561699 1.726866 
1 1 1    9   11   54 o   26.400   0.7857   6.9988   0.4075   7.0168   0.5294   6.9727   0.6384   26.451   1.0008   26.350   1.2115 0.1010990 1.571362 
1 1 1    9   11   55 f   34.177   0.5931   11.731   0.3998   11.848   0.5252   11.570   0.6165   34.387   0.7637   33.968   0.9075 0.4191437 1.186103 
1 1 1    9   11   56 o   42.436   0.5157   17.940   0.4230   17.629   0.5315   18.477   0.6987   41.950   0.6335   42.922   0.8139 -0.9717216 1.031391 
1 1 1    9   11   57 o   31.234   0.5170   9.6823   0.3156   9.3283   0.4022   10.250   0.5092   30.507   0.6593   31.961   0.7966 -1.454054 1.034008 
1 1 1    9   11   58 o   23.792   0.6048   5.6875   0.2860   5.6785   0.3839   5.6987   0.4289   23.778   0.8072   23.807   0.9009 -0.2944756E-01 1.209606 
1 1 1    9   11   59 o   29.203   0.4344   8.6241   0.2499   9.0059   0.3304   8.1138   0.3819   29.973   0.5511   28.432   0.6716 1.540339 0.8688272 
1 1 1    9   11   60 f   33.445   0.3535   11.296   0.2332   11.777   0.3094   10.663   0.3549   34.283   0.4513   32.606   0.5442 1.676968 0.7069583 
1 1 1    9   11   61 o   7.2050   1.0652   0.5451   0.1478   0.6312   0.2244   0.4792   0.1965   7.7108   1.5091   6.6991   1.5037 1.011703 2.130366 
1 1 1    9   11   62 o   5.8236   1.1079   0.3400   0.1315   0.4945   0.2127   0.2444   0.1673   6.7742   1.5949   4.8729   1.5382 1.901287 2.215762 
1 1 1    9   11   63 o   18.337   0.2170   3.3617   0.0704   3.3821   0.1364   3.3543   0.0822   18.367   0.3714   18.306   0.2246 0.6082726E-01 0.4340652 
1 1 1    9   11   64 o   21.791   0.4187   5.2207   0.1152   5.3618   0.1232   4.2403   0.3246   23.137   0.2662   20.445   0.7939 2.692204 0.8373024 
1 1 1    9   11   65 o   5.0146   1.3529   0.1958   0.1759   0.1340   0.2101   0.3404   0.3217   4.2601   1.6791   5.7690   2.1219 -1.508852 2.705860 
1 1 1    9   11   66 o   4.8504   1.2280   0.2406   0.1486   0.2461   0.1883   0.2314   0.2418   4.8103   1.6359   4.8904   1.8320 -0.8008003E-01 2.456091 
1 1 1    9   11   67 o   5.0800   1.1933   0.2729   0.1433   0.1800   0.1877   0.4028   0.2220   4.3165   1.6147   5.8436   1.7575 -1.527125 2.386619 
1 1 1    9   11   68 o   14.471   0.4464   2.1838   0.1196   2.2595   0.1456   2.0270   0.2095   14.929   0.4877   14.012   0.7477 0.9170485 0.8927268 
1 1 1    9   11   69 o   4.8114   1.0471   0.2736   0.1095   0.2826   0.1396   0.2592   0.1767   4.9201   1.3690   4.7027   1.5848 0.2173657 2.094213 
1 1 1    9   11   70 o   7.6141   0.7456   0.6309   0.1086   0.6139   0.1347   0.6623   0.1833   7.5694   0.8899   7.6587   1.1967 -0.8924103E-01 1.491257 
1 1 1    9   11   71 o   3.3761   0.9395   0.1139   0.0941   0.1416   0.1270   0.0803   0.1400   3.5520   1.3282   3.2001   1.3291 0.3519030 1.878997 
1 1 1    9   11   72 o   3.6061   0.9656   0.1480   0.0950   0.1450   0.1250   0.1521   0.1462   3.5568   1.3201   3.6554   1.4096 -0.9864616E-01 1.931203 
1 1 1    9   11   73 o   4.2154   0.8460   0.2127   0.0783   0.3008   0.1140   0.1342   0.1076   5.0020   1.1611   3.4289   1.2307 1.573118 1.691936 
1 1 1    9   11   74 o   2.8258   0.8055   0.0587   0.0715   0.1010   0.1033   0.0197   0.0991   3.1334   1.1911   2.5183   1.0847 0.6151121 1.610979 
1 1 1    9   11   75 o   5.4700   0.5739   0.3257   0.0582   0.4717   0.0868   0.2066   0.0784   6.6948   0.6480   4.2452   0.9474 2.449618 1.147784 
1 1 1    9   11   76 o   2.1310   0.6681  -0.0092   0.0566  -0.0197   0.0835  -0.0003   0.0770   2.1114   0.9483   2.1506   0.9413 -0.3920221E-01 1.336187 
1 1 1    9   11   77 o   3.3150   0.6934   0.1311   0.0520   0.0733   0.0841   0.1670   0.0662   2.7911   1.0709   3.8388   0.8810 -1.047717 1.386779 
1 1 1    9   11   78 o   2.4850   0.6458   0.0538   0.0470  -0.0187   0.0773   0.0962   0.0592   2.0379   0.9139   2.9321   0.9128 -0.8941665 1.291697 
1 1 1    9   12    0 o  492.985   2.5015  2431.00   34.876  2431.00   34.876  2431.00   34.876  492.985   3.5377  492.985   3.5377 0.000000 0.000000 
1 1 1    9   12    1 o  111.284   1.9845  123.906   4.4068  124.586   6.0400  123.132   6.4437  111.611   2.7058  110.956   2.9037 0.6543198 3.969034 
1 1 1    9   12    2 o  217.668   1.4243  473.783   6.2000  470.098   8.7055  477.576   8.8322  216.809   2.0076  218.527   2.0209 -1.717361 2.848593 
1 1 1    9   12    3 o  589.255   2.9415  3473.19   34.664  3455.81   48.761  3490.94   49.289  587.766   4.1480  590.744   4.1718 -2.978638 5.882998 
1 1 1    9   12    4 o  278.483   1.9099  775.414   10.614  778.954   15.556  772.330   14.518  279.077   2.7871  277.890   2.6122 1.186462 3.819895 
1 1 1    9   12    5 o  247.433   1.8497  610.638   9.0741  600.001   12.016  624.755   13.843  244.935   2.4528  249.932   2.7693 -4.997437 3.699381 
1 1 1    9   12    6 o  145.108   1.8833  210.594   5.4639  210.543   7.6323  210.647   7.8255  145.091   2.6302  145.126   2.6961 -0.3526306E-01 3.766531 
1 1 1    9   12    7 o  522.974   2.6375  2735.44   27.584  2713.26   38.648  2758.47   39.380  520.815   3.7104  525.134   3.7495 -4.319031 5.275014 
1 1 1    9   12    8 o  130.797   1.7884  171.376   4.6195  169.346   7.0976  172.868   6.0847  130.122   2.7273  131.471   2.3141 -1.349091 3.576723 
1 1 1    9   12    9 o  409.867   2.2355  1680.60   18.252  1676.74   27.036  1683.83   24.740  409.430   3.3016  410.303   3.0149 -0.8734436 4.471035 
1 1 1    9   12   10 f  526.660   2.6517  2774.61   27.931  2779.99   39.576  2769.28   39.425  527.168   3.7536  526.153   3.7465 1.015259 5.303410 
1 1 1    9   12   11 o  461.219   2.4104  2127.48   22.204  2134.62   32.280  2121.07   30.591  461.950   3.4939  460.488   3.3216 1.462463 4.820863 
1 1 1    9   12   12 o  247.048   1.5037  610.135   7.4275  599.279   10.360  621.615   10.654  244.788   2.1162  249.308   2.1368 -4.519882 3.007307 
1 1 1    9   12   13 o  364.506   2.0325  1328.11   14.738  1321.06   19.820  1336.82   22.042  363.429   2.7268  365.582   3.0147 -2.153351 4.064935 
1 1 1    9   12   14 o  262.195   1.5490  687.524   8.1227  683.898   11.439  691.212   11.536  261.498   2.1872  262.892   2.1941 -1.394562 3.098035 
1 1 1    9   12   15 o  502.174   2.6632  2519.97   26.589  2497.65   35.633  2548.00   39.938  499.679   3.5656  504.670   3.9569 -4.991302 5.326376 
1 1 1    9   12   16 o   95.376   1.6884   90.972   3.2201   90.584   4.5051   91.377   4.6043   95.168   2.3669   95.583   2.4085 -0.4151382 3.376863 
1 1 1    9   12   17 o  157.024   1.3910  246.417   4.3620  249.702   6.3611  243.501   5.9929  158.010   2.0129  156.037   1.9203 1.973389 2.781968 
1 1 1    9   12   18 o  281.166   1.8287  790.711   10.283  791.962   14.493  789.443   14.592  281.390   2.5752  280.942   2.5971 0.4482422 3.657405 
1 1 1    9   12   19 o  247.207   1.6257  612.145   8.0216  593.910   11.615  628.774   11.092  243.680   2.3832  250.734   2.2118 -7.053635 3.251470 
1 1 1    9   12   20 f  438.045   2.4546  1919.15   21.499  1898.59   30.006  1940.85   30.819  435.636   3.4440  440.454   3.4986 -4.818390 4.909253 
1 1 1    9   12   21 o  284.478   1.9315  808.962   10.982  795.475   15.202  823.683   15.882  282.001   2.6953  286.955   2.7674 -4.954071 3.863043 
1 1 1    9   12   22 o  382.190   2.2864  1461.38   17.477  1460.26   24.791  1462.48   24.642  382.045   3.2445  382.336   3.2225 -0.2908936 4.572881 
1 1 1    9   12   23 o   59.169   2.4722   35.047   2.9098   35.187   3.9211   34.875   4.3411   59.303   3.3060   59.036   3.6767 0.2672729 4.944458 
1 1 1    9   12   24 o  318.860   1.9570  1017.10   12.480  1011.02   17.579  1023.27   17.720  317.900   2.7648  319.820   2.7704 -1.919769 3.913942 
1 1 1    9   12   25 o  280.720   1.7667  788.259   9.9180  794.069   14.149  782.645   13.907  281.737   2.5110  279.704   2.4860 2.032867 3.533409 
1 1 1    9   12   26 o  181.806   1.3932  330.362   5.0609  324.952   6.9799  336.358   7.3486  180.238   1.9363  183.373   2.0037 -3.134186 2.786440 
1 1 1    9   12   27 o  176.526   1.3766  311.933   4.8558  317.726   6.7634  305.770   6.9757  178.220   1.8975  174.831   1.9950 3.388367 2.753257 
1 1 1    9   12   28 o  156.622   1.2427  245.456   3.8915  241.386   5.5450  249.406   5.4627  155.342   1.7848  157.902   1.7298 -2.561005 2.485470 
1 1 1    9   12   29 o  159.441   1.3294  254.642   4.1503  255.951   5.3566  252.677   6.5646  159.960   1.6744  158.922   2.0654 1.038849 2.658795 
1 1 1    9   12   30 o  147.520   1.0496  217.699   3.0930  218.020   4.2725  217.345   4.4834  147.636   1.4470  147.405   1.5208 0.2310181 2.099161 
1 1 1    9   12   31 o  229.064   1.2897  524.904   5.9026  526.197   8.5482  523.725   8.1603  229.332   1.8637  228.797   1.7833 0.5345154 2.579471 
1 1 1    9   12   32 o   38.993   1.7855   15.215   1.3911   16.129   1.9873   14.337   1.9480   40.141   2.4754   37.844   2.5738 2.297340 3.570971 
1 1 1    9   12   33 o   97.267   0.9873   94.487   1.9141   96.470   2.8386   92.833   2.5920   98.200   1.4453   96.334   1.3453 1.866348 1.974572 
1 1 1    9   12   34 o   64.820   1.1081   41.832   1.4317   39.687   1.9300   44.458   2.1349   62.981   1.5322   66.658   1.6014 -3.677200 2.216284 
1 1 1    9   12   35 o  106.902   0.9511  114.341   2.0251  114.253   3.0018  114.414   2.7436  106.862   1.4045  106.942   1.2827 -0.8000183E-01 1.902128 
1 1 1    9   12   36 o  190.461   1.1512  362.946   4.3844  358.981   6.1274  367.106   6.2761  189.396   1.6176  191.526   1.6384 -2.129578 2.302425 
1 1 1    9   12   37 o   58.665   0.9502   34.393   1.1139   33.459   1.5369   35.426   1.6166   57.828   1.3289   59.503   1.3584 -1.674873 1.900325 
1 1 1    9   12   38 f   58.308   0.8997   34.161   1.0363   34.989   1.3718   33.060   1.5815   59.138   1.1598   57.479   1.3757 1.659088 1.799416 
1 1 1    9   12   39 o  105.483   0.9120  111.630   1.9125  108.519   2.8427  114.202   2.5851  104.133   1.3649  106.834   1.2099 -2.700584 1.823962 
1 1 1    9   12   40 o  176.900   1.0466  313.237   3.7030  312.598   5.2246  313.883   5.2491  176.719   1.4782  177.081   1.4821 -0.3623810 2.093280 
1 1 1    9   12   41 o   99.775   0.7412   99.624   1.4781  100.192   2.0560   99.017   2.1264  100.070   1.0273   99.480   1.0687 0.5904465 1.482408 
1 1 1    9   12   42 o   34.017   0.9595   11.748   0.6400   12.592   0.8454   10.616   0.9796   35.471   1.1918   32.562   1.5041 2.908390 1.919033 
1 1 1    9   12   43 o   49.593   0.7161   24.703   0.7075   26.208   0.9798   23.063   1.0228   51.180   0.9572   48.007   1.0653 3.172832 1.432175 
1 1 1    9   12   44 o   69.248   0.6448   47.979   0.8929   49.052   1.2673   46.922   1.2584   70.017   0.9050   68.480   0.9188 1.537247 1.289654 
1 1 1    9   12   45 f   26.219   0.7298   6.5963   0.3617   6.0703   0.4370   7.7405   0.6445   24.630   0.8872   27.807   1.1590 -3.176441 1.459556 
1 1 1    9   12   46 o   96.799   0.7541   93.847   1.4582   94.930   2.0212   92.671   2.1058   97.384   1.0378   96.213   1.0943 1.171066 1.508147 
1 1 1    9   12   47 o   92.603   0.6909   85.851   1.2786   86.138   1.7741   85.541   1.8442   92.766   0.9563   92.439   0.9975 0.3263092 1.381826 
1 1 1    9   12   48 o   56.850   0.6820   32.434   0.7728   33.497   1.0610   31.233   1.1279   57.848   0.9171   55.853   1.0097 1.995476 1.364009 
1 1 1    9   12   49 o   50.343   0.6825   25.284   0.6815   24.684   0.9028   26.080   1.0393   49.654   0.9091   51.032   1.0182 -1.377457 1.365007 
1 1 1    9   12   50 o   88.540   0.6353   78.537   1.1241   79.692   1.5672   77.314   1.6132   89.213   0.8783   87.867   0.9180 1.346375 1.270503 
1 1 1    9   12   51 o   54.367   0.6122   29.517   0.6640   28.510   0.9019   30.708   0.9811   53.359   0.8452   55.374   0.8859 -2.014751 1.224373 
1 1 1    9   12   52 o   34.378   0.8069   11.852   0.5508   11.874   0.8310   11.834   0.7355   34.400   1.2078   34.355   1.0704 0.4426575E-01 1.613896 
1 1 1    9   12   53 o   45.211   0.5694   20.510   0.5126   20.849   0.6966   20.110   0.7571   45.623   0.7634   44.799   0.8450 0.8238678 1.138804 
1 1 1    9   12   54 o   53.403   0.5036   28.571   0.5364   28.644   0.7324   28.486   0.7877   53.480   0.6848   53.326   0.7386 0.1537323 1.007178 
1 1 1    9   12   55 o   51.485   0.5363   26.539   0.5350   26.442   0.6766   26.700   0.8738   51.376   0.6585   51.595   0.8468 -0.2191124 1.072696 
1 1 1    9   12   56 o   39.390   0.4661   15.602   0.3635   15.944   0.4841   15.160   0.5503   39.893   0.6068   38.887   0.7075 1.005699 0.9321066 
1 1 1    9   12   57 o   13.527   0.9828   1.8657   0.2607   1.9286   0.3406   1.7767   0.4053   13.821   1.2321   13.232   1.5316 0.5895195 1.965608 
1 1 1    9   12   58 o   13.688   0.9046   1.8956   0.2473   1.8632   0.3404   1.9318   0.3600   13.567   1.2546   13.808   1.3034 -0.2411165 1.809155 
1 1 1    9   12   59 o   9.1457   1.1540   0.8558   0.2053   0.7416   0.2714   1.0084   0.3139   8.3634   1.6817   9.9279   1.5808 -1.564481 2.308019 
1 1 1    9   12   60 o   37.827   0.3218   14.297   0.2404   14.057   0.3147   14.635   0.3726   37.453   0.4201   38.202   0.4877 -0.7489204 0.6436908 
1 1 1    9   12   61 o   25.577   0.2380   6.5463   0.1215   6.6451   0.1781   6.4602   0.1662   25.756   0.3457   25.398   0.3273 0.3585701 0.4760112 
1 1 1    9   12   62 o   13.762   0.3608   1.9377   0.0679   1.8544   0.1824   1.9511   0.0732   13.564   0.6723   13.960   0.2621 -0.3954105 0.7215753 
1 1 1    9   12   63 o   7.2721   1.1723   0.6188   0.1480   0.6675   0.1685   0.4535   0.3103   8.0785   1.0426   6.4656   2.1001 1.612900 2.344697 
1 1 1    9   12   64 o   24.602   0.4370   6.2223   0.2097   6.6941   0.2749   5.5653   0.3244   25.770   0.5334   23.433   0.6923 2.336613 0.8739462 
1 1 1    9   12   65 o   5.0736   1.2597   0.2650   0.1675   0.3735   0.2153   0.0985   0.2666   5.7520   1.7312   4.3952   1.8304 1.356800 2.519433 
1 1 1    9   12   66 o   6.3011   1.1657   0.4521   0.1467   0.4097   0.1900   0.5146   0.2306   5.9735   1.5699   6.6288   1.7237 -0.6553535 2.331495 
1 1 1    9   12   67 o   13.090   0.5204   1.7826   0.1314   1.8426   0.1671   1.6853   0.2127   13.435   0.6219   12.744   0.8345 0.6902628 1.040706 
1 1 1    9   12   68 o   4.0599   1.1500   0.1390   0.1417   0.1116   0.1938   0.1705   0.2078   3.8712   1.5801   4.2487   1.6714 -0.3775411 2.300056 
1 1 1    9   12   69 o   5.5016   1.0540   0.3665   0.1188   0.3253   0.1609   0.4157   0.1761   5.1687   1.4804   5.8345   1.5008 -0.6658068 2.108099 
1 1 1    9   12   70 o   6.7068   0.8309   0.5165   0.1079   0.4922   0.1417   0.5500   0.1663   6.6233   1.0696   6.7903   1.2718 -0.1670914 1.661805 
1 1 1    9   12   71 o   3.6390   0.9112   0.1504   0.0900   0.2301   0.1215   0.0533   0.1340   4.2835   1.3025   2.9946   1.2747 1.288930 1.822488 
1 1 1    9   12   72 o   5.1201   0.8384   0.3228   0.0844   0.3666   0.1135   0.2685   0.1264   5.6218   1.0485   4.6184   1.3085 1.003455 1.676739 
1 1 1    9   12   73 o   9.1008   0.3696   0.8505   0.0668   0.8061   0.0889   0.9085   0.1015   8.8399   0.5027   9.3617   0.5418 -0.5218124 0.7391073 
1 1 1    9   12   74 o   3.7726   0.8225   0.1714   0.0691   0.1977   0.0949   0.1419   0.1008   4.0594   1.1289   3.4858   1.1966 0.5735865 1.645063 
1 1 1    9   12   75 o   6.1191   0.4720   0.3949   0.0577   0.3626   0.0803   0.4292   0.0828   5.8520   0.6862   6.3863   0.6483 -0.5343142 0.9440202 
1 1 1    9   12   76 f   2.5370   0.7542   0.0338   0.0636   0.0277   0.1038   0.0375   0.0804   2.6116   1.1171   2.4625   1.0137 0.1490979 1.508474 
1 1 1    9   12   77 o   4.4765   0.6122   0.2252   0.0515   0.2118   0.0850   0.2329   0.0648   4.2644   1.0108   4.6887   0.6909 -0.4243369 1.224331 
1 1 1    9   12   78 o   2.3968   0.6414   0.0504   0.0432   0.0254   0.0653   0.0698   0.0576   2.2023   0.9108   2.5913   0.9035 -0.3890188 1.282870 
1 1 1    9   13    0 o  116.132   1.8409  135.079   6.0401  135.079   6.0401  135.079   6.0401  116.132   2.6035  116.132   2.6035 0.000000 0.000000 
1 1 1    9   13    1 o  188.188   1.7425  354.175   6.5574  353.104   9.1852  355.289   9.3646  187.898   2.4442  188.478   2.4843 -0.5799408 3.485085 
1 1 1    9   13    2 o  614.824   3.0612  3781.72   37.642  3784.14   53.299  3779.32   53.170  615.019   4.3331  614.628   4.3254 0.3914185 6.122469 
1 1 1    9   13    3 o  527.900   2.6598  2787.60   28.081  2799.92   39.920  2775.53   39.508  529.055   3.7728  526.746   3.7502 2.308472 5.319562 
1 1 1    9   13    4 o  330.590   1.8464  1093.37   12.202  1082.95   17.498  1103.24   17.023  329.055   2.6588  332.124   2.5628 -3.068726 3.692838 
1 1 1    9   13    5 o  309.223   2.0423  955.643   12.590  965.434   18.606  947.373   17.100  310.681   2.9943  307.765   2.7781 2.915161 4.084607 
1 1 1    9   13    6 o  568.674   2.8479  3235.08   32.389  3248.79   46.024  3221.63   45.589  569.866   4.0381  567.481   4.0168 2.385437 5.695706 
1 1 1    9   13    7 o  419.503   2.1739  1760.13   18.238  1770.42   25.963  1750.11   25.626  420.713   3.0856  418.293   3.0631 2.420044 4.347800 
1 1 1    9   13    8 o  359.401   2.4421  1292.11   17.505  1291.87   25.738  1292.31   23.877  359.367   3.5810  359.436   3.3215 -0.6860352E-01 4.884276 
1 1 1    9   13    9 o  352.425   1.9383  1241.37   13.633  1255.93   19.987  1228.70   18.644  354.354   2.8202  350.495   2.6596 3.858643 3.876510 
1 1 1    9   13   10 o  322.856   1.8662  1043.27   12.008  1033.70   17.693  1051.45   16.351  321.480   2.7517  324.233   2.5216 -2.753357 3.732335 
1 1 1    9   13   11 o  463.416   2.4186  2146.60   22.372  2172.97   32.779  2123.60   30.609  466.074   3.5165  460.758   3.3216 5.316742 4.837200 
1 1 1    9   13   12 o  489.596   2.6076  2398.75   25.440  2407.71   34.568  2388.17   37.577  490.601   3.5230  488.590   3.8454 2.010742 5.215244 
1 1 1    9   13   13 o  186.619   1.5240  348.655   5.6137  346.164   8.6521  350.466   7.3774  186.041   2.3253  187.197   1.9705 -1.156525 3.047951 
1 1 1    9   13   14 o  435.156   2.5760  1893.98   22.414  1879.08   31.319  1909.62   32.093  433.403   3.6131  436.908   3.6727 -3.504944 5.152037 
1 1 1    9   13   15 o  469.209   2.4391  2201.44   22.853  2218.17   33.320  2186.59   31.404  470.887   3.5380  467.531   3.3585 3.355774 4.878151 
1 1 1    9   13   16 o  126.137   1.6448  159.112   4.1445  158.720   5.7205  159.545   6.0127  125.974   2.2705  126.300   2.3803 -0.3258743 3.289572 
1 1 1    9   13   17 o  703.047   3.6179  4946.98   50.869  4928.48   71.653  4965.79   72.231  701.722   5.1055  704.370   5.1273 -2.648071 7.235735 
1 1 1    9   13   18 o  357.599   2.0626  1279.09   14.750  1284.14   21.034  1274.21   20.690  358.292   2.9353  356.906   2.8985 1.385834 4.125187 
1 1 1    9   13   19 o  230.867   1.6818  532.391   7.7328  540.826   11.515  525.463   10.436  232.528   2.4760  229.206   2.2766 3.322021 3.363565 
1 1 1    9   13   20 o  157.426   1.4715  247.902   4.6327  245.556   6.5774  250.212   6.5262  156.687   2.0989  158.166   2.0631 -1.479050 2.943081 
1 1 1    9   13   21 o  188.826   1.4669  356.223   5.5213  361.456   8.1737  351.831   7.4880  190.099   2.1498  187.553   1.9962 2.545258 2.933727 
1 1 1    9   13   22 o  421.123   2.3529  1773.94   19.812  1797.54   28.413  1751.60   27.640  423.847   3.3518  418.399   3.3030 5.447998 4.705782 
1 1 1    9   13   23 o  358.589   2.3100  1285.05   16.420  1298.87   25.005  1274.57   21.771  360.267   3.4703  356.910   3.0499 3.356506 4.620075 
1 1 1    9   13   24 o  159.839   1.6694  255.322   5.3240  259.335   7.8301  251.871   7.2606  161.004   2.4316  158.674   2.2879 2.330078 3.338756 
1 1 1    9   13   25 o   56.197   2.1224   31.596   2.3848   30.567   3.3434   32.662   3.4027   55.265   3.0249   57.129   2.9781 -1.863266 4.244833 
1 1 1    9   13   26 o  313.351   1.7259  982.183   10.814  995.081   15.488  969.913   15.106  315.357   2.4557  311.345   2.4260 4.011444 3.451896 
1 1 1    9   13   27 o  115.710   1.2750  134.314   2.8999  136.055   3.7809  131.827   4.5193  116.627   1.6209  114.793   1.9684 1.833481 2.549941 
1 1 1    9   13   28 o  139.234   1.1352  194.104   3.1575  198.589   4.3917  189.305   4.5428  140.902   1.5584  137.567   1.6511 3.335129 2.270445 
1 1 1    9   13   29 o   44.467   1.8950   19.941   1.6701   21.189   2.2617   18.444   2.4768   46.013   2.4576   42.922   2.8852 3.090271 3.790068 
1 1 1    9   13   30 o  270.440   1.5701  731.872   8.4916  727.240   11.920  736.643   12.099  269.572   2.2110  271.308   2.2298 -1.735413 3.140167 
1 1 1    9   13   31 o  144.589   1.2616  208.107   3.5005  212.930   5.8738  205.451   4.3591  145.871   2.0134  143.307   1.5209 2.563675 2.523233 
1 1 1    9   13   32 o  187.504   1.1251  351.492   4.2165  358.623   6.0951  344.946   5.8393  189.325   1.6097  185.682   1.5724 3.643066 2.250218 
1 1 1    9   13   33 o   31.910   1.8735   10.197   1.1943   10.242   1.7328   10.156   1.6482   31.976   2.7096   31.844   2.5879 0.1313610 3.746947 
1 1 1    9   13   34 o   80.778   0.9117   65.280   1.4729   65.365   2.0849   65.195   2.0812   80.830   1.2897   80.726   1.2891 0.1048203 1.823440 
1 1 1    9   13   35 o  107.303   1.0250  115.129   2.1849  115.916   3.2911  114.509   2.9217  107.627   1.5289  106.979   1.3655 0.6477661 2.049971 
1 1 1    9   13   36 o  188.737   1.1180  356.495   4.2180  356.204   5.8739  356.803   6.0609  188.660   1.5567  188.814   1.6050 -0.1539612 2.235942 
1 1 1    9   13   37 o  202.960   1.2631  412.693   5.1070  415.752   6.9346  409.067   7.5494  203.793   1.7014  202.127   1.8675 1.666763 2.526298 
1 1 1    9   13   38 o  159.613   1.0288  255.063   3.2791  256.403   4.5194  253.574   4.7651  160.060   1.4118  159.167   1.4969 0.8937073 2.057629 
1 1 1    9   13   39 o   15.244   2.4646   2.3652   0.7256   2.0616   0.9341   2.8272   1.1522   14.042   3.3649   16.445   3.6018 -2.403379 4.929118 
1 1 1    9   13   40 o  191.984   1.1519  369.079   4.4130  369.319   6.0421  368.804   6.4608  192.059   1.5730  191.909   1.6833 0.1508331 2.303864 
1 1 1    9   13   41 o   97.816   0.7728   95.743   1.5063   95.729   2.0439   95.759   2.2283   97.811   1.0448   97.821   1.1390 -0.9956360E-02 1.545623 
1 1 1    9   13   42 o   55.171   0.7198   30.528   0.7908   31.294   1.0773   29.633   1.1646   55.925   0.9631   54.417   1.0701 1.508141 1.439683 
1 1 1    9   13   43 o   60.618   0.6468   36.813   0.7813   37.343   1.0646   36.194   1.1501   61.093   0.8713   60.142   0.9562 0.9504318 1.293642 
1 1 1    9   13   44 o   38.117   0.7521   14.607   0.5663   14.981   0.7497   14.110   0.8640   38.691   0.9688   37.544   1.1507 1.147213 1.504253 
1 1 1    9   13   45 o  157.696   0.8813  249.012   2.7795  251.044   3.9581  247.034   3.9041  158.331   1.2500  157.062   1.2428 1.268661 1.762688 
1 1 1    9   13   46 o   78.110   0.5711   61.038   0.8921   59.723   1.2511   62.398   1.2725   77.254   0.8097   78.965   0.8057 -1.711655 1.142291 
1 1 1    9   13   47 o   34.763   0.4537   11.592   0.2811   11.038   0.3262   13.191   0.5542   33.219   0.4910   36.307   0.7632 -3.088268 0.9074927 
1 1 1    9   13   48 o   27.477   1.0526   7.4931   0.5746   6.9162   0.7609   8.2587   0.8765   26.261   1.4488   28.692   1.5274 -2.431189 2.105249 
1 1 1    9   13   49 o   10.374   2.2604   1.0967   0.5146   1.1613   0.6930   1.0173   0.7683   10.591   3.0850   10.157   3.3045 0.4339619 4.520727 
1 1 1    9   13   50 o   61.322   0.5938   37.629   0.7260   37.369   0.9870   37.936   1.0718   61.094   0.8077   61.550   0.8707 -0.4561615 1.187657 
1 1 1    9   13   51 o   7.5623   2.0271   0.2443   0.4567  -0.2362   0.6154   0.8332   0.6813   5.8356   2.5987   9.2891   3.1119 -3.453516 4.054267 
1 1 1    9   13   52 o   19.067   1.1124   3.6820   0.4195   3.8240   0.5599   3.5002   0.6335   19.500   1.4355   18.635   1.6998 0.8651390 2.224890 
1 1 1    9   13   53 f   32.620   0.6425   10.592   0.4161   10.081   0.5506   11.271   0.6353   31.713   0.8680   33.526   0.9474 -1.812605 1.284952 
1 1 1    9   13   54 o   45.392   0.5803   20.694   0.5024   20.778   0.6238   20.540   0.8478   45.541   0.6849   45.243   0.9369 0.2974129 1.160527 
1 1 1    9   13   55 o   22.800   0.7151   5.2496   0.3225   5.4105   0.4297   5.0418   0.4882   23.212   0.9255   22.388   1.0903 0.8231583 1.430195 
1 1 1    9   13   56 f   12.547   1.1045   1.5921   0.2757   1.5498   0.3694   1.6455   0.4143   12.367   1.4935   12.727   1.6276 -0.3605003 2.208984 
1 1 1    9   13   57 o   14.641   0.8712   2.1250   0.2520   1.9055   0.3268   2.4471   0.3959   13.732   1.1898   15.550   1.2730 -1.817982 1.742448 
1 1 1    9   13   58 o   23.543   0.4954   5.5697   0.2331   5.7841   0.3288   5.3531   0.3305   24.000   0.6850   23.085   0.7159 0.9157925 0.9907826 
1 1 1    9   13   59 o   13.862   0.6738   1.9308   0.1850   1.8708   0.2438   2.0124   0.2842   13.617   0.8953   14.107   1.0072 -0.4894276 1.347582 
1 1 1    9   13   60 o   37.000   0.2978   13.695   0.2178   13.543   0.2859   13.904   0.3361   36.763   0.3888   37.236   0.4512 -0.4732056 0.5956600 
1 1 1    9   13   61 o   42.665   0.2930   18.253   0.2500   18.459   0.3550   18.050   0.3521   42.904   0.4137   42.425   0.4150 0.4782867 0.5860061 
1 1 1    9   13   62 o   15.588   0.2541   2.5037   0.0548   2.3430   0.1444   2.5308   0.0593   15.273   0.4728   15.903   0.1864 -0.6299839 0.5082082 
1 1 1    9   13   63 o   7.8158   1.3106   0.6962   0.1997   0.7399   0.2588   0.6317   0.3140   8.2046   1.6349   7.4269   2.0487 0.7776728 2.621121 
1 1 1    9   13   64 o   5.5548   1.4442   0.3048   0.2061   0.2612   0.2617   0.3759   0.3343   5.1648   1.9117   5.9448   2.1654 -0.7799306 2.888482 
1 1 1    9   13   65 o   7.1458   1.2296   0.6010   0.1725   0.6396   0.2231   0.5435   0.2723   7.5356   1.5333   6.7560   1.9227 0.7795920 2.459228 
1 1 1    9   13   66 o   5.2420   1.3263   0.2801   0.1670   0.2119   0.2019   0.4275   0.2970   4.5490   1.6800   5.9349   2.0526 -1.385853 2.652515 
1 1 1    9   13   67 o   4.0121   1.1797   0.1071   0.1543   0.1079   0.2000   0.1061   0.2427   3.9034   1.6013   4.1208   1.7330 -0.2173824 2.359493 
1 1 1    9   13   68 o   5.1374   1.1102   0.3203   0.1519   0.0055   0.2421   0.5248   0.1952   3.6593   1.6297   6.6156   1.5080 -2.956368 2.220363 
1 1 1    9   13   69 o   3.8561   1.0467   0.1413   0.1211   0.2537   0.1693   0.0233   0.1734   4.5143   1.5507   3.1980   1.4061 1.316303 2.093308 
1 1 1    9   13   70 o   3.5556   1.0250   0.1240   0.1151   0.1639   0.1688   0.0894   0.1573   3.7866   1.5009   3.3246   1.3963 0.4619744 2.050015 
1 1 1    9   13   71 f   3.2210   0.9362   0.0886   0.0972   0.1043   0.1375   0.0730   0.1373   3.3154   1.3393   3.1265   1.3085 0.1889520 1.872453 
1 1 1    9   13   72 o   4.1102   0.9272   0.2113   0.0873   0.2467   0.1214   0.1733   0.1256   4.4400   1.2902   3.7804   1.3320 0.6595752 1.854415 
1 1 1    9   13   73 o   2.8559   0.8344   0.0574   0.0777   0.0722   0.1117   0.0435   0.1082   2.9631   1.2030   2.7486   1.1565 0.2145581 1.668753 
1 1 1    9   13   74 o   2.5469   0.7657   0.0067   0.0717   0.0848   0.1043  -0.0634   0.0988   3.0099   1.1840   2.0838   0.9712 0.9261110 1.531377 
1 1 1    9   13   75 o   3.6470   0.7843   0.1585   0.0620   0.1453   0.0993   0.1669   0.0793   3.5173   1.1882   3.7766   1.0241 -0.2593524 1.568626 
1 1 1    9   13   76 o   2.1719   0.6775  -0.0044   0.0571  -0.0173   0.0891   0.0045   0.0744   2.1935   0.9825   2.1502   0.9330 0.4332113E-01 1.354943 
1 1 1    9   13   77 o   2.5368   0.6871   0.0563   0.0502   0.0214   0.0789   0.0800   0.0651   2.3240   0.9832   2.7497   0.9600 -0.4256201 1.374167 
1 1 1    9   14    0 o  678.066   3.3584  4599.79   64.402  4599.79   64.402  4599.79   64.402  678.066   4.7495  678.066   4.7495 0.000000 0.000000 
1 1 1    9   14    1 o  374.032   1.9834  1399.21   14.837  1407.18   21.107  1391.42   20.860  375.085   2.8136  372.979   2.7963 2.105743 3.966863 
1 1 1    9   14    2 o  609.249   3.0345  3713.55   36.974  3727.40   52.519  3699.93   52.062  610.375   4.3022  608.123   4.2806 2.251770 6.068977 
1 1 1    9   14    3 o  405.153   2.5824  1641.47   20.919  1618.85   29.159  1665.46   30.028  402.279   3.6242  408.027   3.6797 -5.747192 5.164807 
1 1 1    9   14    4 o  1040.91   5.0814 10849.83  105.786 10829.43  149.244 10870.44  149.965  1039.93   7.1757  1041.89   7.1968 -1.962769 10.16288 
1 1 1    9   14    5 o  314.287   1.7431  987.838   10.956  980.110   15.398  995.764   15.593  313.042   2.4593  315.531   2.4710 -2.489777 3.486271 
1 1 1    9   14    6 o  580.319   2.9024  3369.16   33.686  3380.57   47.824  3357.92   47.455  581.294   4.1136  579.344   4.0956 1.949707 5.804789 
1 1 1    9   14    7 o  451.941   2.3181  2041.63   20.940  2003.68   29.008  2082.91   30.257  447.561   3.2407  456.321   3.3154 -8.759552 4.636130 
1 1 1    9   14    8 o  397.547   2.5408  1580.22   20.192  1605.03   29.086  1557.14   28.054  400.556   3.6307  394.538   3.5553 6.018005 5.081576 
1 1 1    9   14    9 o  225.722   2.0044  508.336   8.9774  519.583   13.645  499.750   11.921  227.915   2.9934  223.529   2.6666 4.386459 4.008837 
1 1 1    9   14   10 o  541.328   2.8527  2928.31   30.699  2962.28   46.131  2901.31   41.128  544.129   4.2390  538.527   3.8186 5.602539 5.705322 
1 1 1    9   14   11 o  318.667   1.7547  1015.33   11.180  1029.37   16.040  1002.05   15.592  320.809   2.5000  316.524   2.4630 4.285156 3.509454 
1 1 1    9   14   12 f  628.357   3.1931  3950.84   40.089  3952.39   55.480  3949.15   57.993  628.494   4.4137  628.219   4.6156 0.2745972 6.386298 
1 1 1    9   14   13 o   78.393   2.3095   61.494   3.6171   61.911   5.0106   61.041   5.2271   78.671   3.1845   78.115   3.3458 0.5556488 4.619038 
1 1 1    9   14   14 o  415.830   2.6223  1728.74   21.795  1761.98   31.500  1698.21   30.187  419.660   3.7530  412.000   3.6635 7.659851 5.244654 
1 1 1    9   14   15 o  182.405   1.9514  332.986   7.1006  330.251   10.399  335.376   9.7192  181.701   2.8615  183.109   2.6539 -1.408142 3.902769 
1 1 1    9   14   16 o  497.606   2.7441  2477.20   27.307  2452.36   38.275  2502.94   38.969  495.068   3.8656  500.144   3.8958 -5.076569 5.488185 
1 1 1    9   14   17 o  220.302   1.5863  485.319   6.9865  466.715   9.8029  504.523   9.9598  216.012   2.2691  224.592   2.2173 -8.580170 3.172559 
1 1 1    9   14   18 o   81.727   2.2049   66.657   3.5995   62.978   4.9509   70.783   5.2426   79.341   3.1200   84.114   3.1164 -4.772911 4.409831 
1 1 1    9   14   19 o  393.363   2.3588  1544.46   18.384  1575.13   28.101  1521.51   24.308  396.754   3.5413  389.971   3.1167 6.783356 4.717502 
1 1 1    9   14   20 o  100.527   1.6197  100.859   3.2529   95.783   4.4779  106.530   4.7333   97.855   2.2880  103.199   2.2933 -5.344002 3.239482 
1 1 1    9   14   21 o  257.245   1.5483  661.421   7.9609  675.983   11.508  648.057   11.024  259.957   2.2134  254.533   2.1656 5.424545 3.096626 
1 1 1    9   14   22 o  159.713   1.5727  255.120   5.0205  253.684   6.9669  256.671   7.2411  159.247   2.1874  160.180   2.2603 -0.9329224 3.145449 
1 1 1    9   14   23 o   41.064   2.8382   17.106   2.2909   18.338   3.0428   15.493   3.4810   42.800   3.5546   39.328   4.4256 3.472137 5.676420 
1 1 1    9   14   24 o  151.789   1.1984  230.458   3.6355  230.335   5.0451  230.590   5.2434  151.748   1.6623  151.830   1.7267 -0.8236694E-01 2.396865 
1 1 1    9   14   25 o  222.436   1.7570  493.850   7.4080  491.224   9.1107  498.974   12.726  221.588   2.0558  223.285   2.8498 -1.696808 3.513901 
1 1 1    9   14   26 o  153.738   1.1450  236.431   3.5204  239.818   4.9822  233.053   4.9751  154.838   1.6089  152.638   1.6297 2.200211 2.290044 
1 1 1    9   14   27 o   90.520   1.2630   82.033   2.2847   79.911   3.2687   84.061   3.1946   89.373   1.8286   91.667   1.7425 -2.293480 2.525921 
1 1 1    9   14   28 o   47.812   1.7867   22.886   1.7062   24.442   2.4298   21.373   2.3965   49.416   2.4585   46.208   2.5932 3.208496 3.573360 
1 1 1    9   14   29 o   63.017   1.3747   39.739   1.7273   35.705   2.4124   43.982   2.4743   59.734   2.0193   66.300   1.8660 -6.566341 2.749417 
1 1 1    9   14   30 o   78.787   1.1383   62.088   1.7933   62.795   2.5659   61.414   2.5072   79.224   1.6194   78.349   1.6000 0.8755035 2.276511 
1 1 1    9   14   31 f  110.799   0.9862  122.806   2.1827  122.621   3.0138  123.009   3.1655  110.713   1.3611  110.886   1.4274 -0.1730881 1.972300 
1 1 1    9   14   32 o  221.438   1.4041  491.184   6.1805  487.562   9.2496  494.107   8.3073  220.687   2.0956  222.189   1.8694 -1.501144 2.808272 
1 1 1    9   14   33 o  168.497   1.0925  283.969   3.6805  289.412   5.2844  278.840   5.1291  170.064   1.5536  166.930   1.5363 3.133804 2.184966 
1 1 1    9   14   34 o   59.619   1.2902   35.369   1.5160   36.787   2.3741   34.393   1.9699   60.617   1.9583   58.621   1.6802 1.996208 2.580346 
1 1 1    9   14   35 o  155.909   0.9810  243.207   3.0561  242.631   4.2297  243.835   4.4205  155.719   1.3581  156.100   1.4159 -0.3816833 1.961967 
1 1 1    9   14   36 o   74.246   0.8346   55.155   1.2391   55.280   1.7416   55.027   1.7634   74.332   1.1715   74.161   1.1889 0.1710358 1.669103 
1 1 1    9   14   37 o  118.667   0.8800  140.934   2.0876  141.703   2.9127  140.121   2.9936  119.001   1.2238  118.333   1.2649 0.6685944 1.760026 
1 1 1    9   14   38 o  121.561   0.9061  147.823   2.2020  145.928   3.0641  149.847   3.1666  120.756   1.2687  122.366   1.2939 -1.609306 1.812141 
1 1 1    9   14   39 o   98.672   0.7622   97.414   1.5041   97.977   2.1379   96.862   2.1165   98.954   1.0803   98.390   1.0756 0.5645142 1.524418 
1 1 1    9   14   40 o   14.492   2.5880   2.1701   0.7509   2.5710   1.1193   1.8421   1.0125   15.665   3.6390   13.318   3.6808 2.346712 5.175961 
1 1 1    9   14   41 f  105.923   0.7297  112.255   1.5454  111.539   2.1577  113.009   2.2144  105.577   1.0219  106.269   1.0419 -0.6921005 1.459345 
1 1 1    9   14   42 o   89.912   0.6969   80.895   1.2531   80.982   1.7884   80.812   1.7562   89.958   0.9940   89.865   0.9771 0.9349823E-01 1.393875 
1 1 1    9   14   43 o   43.613   0.7516   19.139   0.6504   19.985   0.8788   18.114   0.9672   44.687   0.9833   42.539   1.1369 2.147957 1.503124 
1 1 1    9   14   44 o   26.059   1.0119   6.8027   0.5159   6.7986   0.6637   6.8090   0.8199   26.055   1.2736   26.064   1.5729 -0.9695053E-02 2.023871 
1 1 1    9   14   45 o   68.074   0.6120   46.374   0.8332   47.162   1.1837   45.600   1.1729   68.647   0.8622   67.501   0.8688 1.146378 1.223998 
1 1 1    9   14   46 o   62.383   0.5795   38.956   0.7228   39.374   1.0131   38.522   1.0315   62.725   0.8076   62.041   0.8313 0.6833038 1.158983 
1 1 1    9   14   47 o   27.166   0.7551   7.4548   0.3953   7.6374   0.4998   7.1498   0.6460   27.620   0.9047   26.713   1.2091 0.9078903 1.510125 
1 1 1    9   14   48 f   39.048   0.5205   15.286   0.4057   16.317   0.5716   14.240   0.5758   40.378   0.7078   37.718   0.7633 2.659958 1.040982 
1 1 1    9   14   49 o   26.915   0.9873   7.2864   0.5290   7.4590   0.7195   7.0833   0.7805   27.268   1.3192   26.563   1.4691 0.7055225 1.974530 
1 1 1    9   14   50 o   60.339   0.5964   36.489   0.7187   36.946   0.9935   35.987   1.0409   60.739   0.8179   59.939   0.8683 0.7993851 1.192818 
1 1 1    9   14   51 o   28.320   0.8293   8.0282   0.4689   7.6980   0.6399   8.4108   0.6889   27.695   1.1553   28.946   1.1901 -1.250713 1.658620 
1 1 1    9   14   52 o   26.889   0.7860   7.2415   0.4206   7.1016   0.5646   7.4158   0.6304   26.603   1.0612   27.176   1.1599 -0.5729942 1.572057 
1 1 1    9   14   53 o   58.626   0.5392   34.351   0.6249   33.834   0.8208   35.064   0.9638   58.112   0.7062   59.140   0.8149 -1.028370 1.078301 
1 1 1    9   14   54 f   30.887   0.6244   9.5834   0.3799   9.6192   0.4967   9.5329   0.5899   30.967   0.8020   30.807   0.9573 0.1595402 1.248860 
1 1 1    9   14   55 o   23.770   0.6663   5.6476   0.3138   5.4602   0.4137   5.9018   0.4817   23.314   0.8871   24.225   0.9943 -0.9103775 1.332537 
1 1 1    9   14   56 o   4.5668   1.4517  -0.1771   0.2789  -0.1046   0.3747  -0.2671   0.4176   4.6311   2.0485   4.5024   2.0575 0.1286378 2.903364 
1 1 1    9   14   57 o   12.406   0.9845   1.5633   0.2439   1.5401   0.3350   1.5896   0.3559   12.313   1.3602   12.500   1.4236 -0.1869879 1.969001 
1 1 1    9   14   58 o   25.738   0.4025   6.6168   0.2060   6.9241   0.3108   6.3758   0.2752   26.266   0.5917   25.211   0.5458 1.054569 0.8049665 
1 1 1    9   14   59 o   17.945   0.4512   3.2085   0.1607   3.4672   0.2460   3.0159   0.2122   18.566   0.6625   17.323   0.6126 1.243145 0.9023388 
1 1 1    9   14   60 f   18.884   0.2962   3.3642   0.1010   4.0712   0.1972   3.1130   0.1176   20.139   0.4897   17.628   0.3335 2.511164 0.5924776 
1 1 1    9   14   61 o   24.788   0.1962   6.1724   0.0969   5.8985   0.1416   6.4134   0.1328   24.267   0.2917   25.308   0.2624 -1.040871 0.3923622 
1 1 1    9   14   62 o   15.820   0.2339   2.4395   0.0660   2.6639   0.1287   2.3594   0.0769   16.291   0.3950   15.349   0.2506 0.9421959 0.4677818 
1 1 1    9   14   63 o   21.778   0.5328   4.8439   0.2310   5.0485   0.3160   4.6093   0.3384   22.295   0.7087   21.260   0.7958 1.034458 1.065660 
1 1 1    9   14   64 o   5.8233   1.3564   0.3877   0.1830   0.4055   0.2464   0.3659   0.2733   5.9323   1.8653   5.7143   1.9698 0.2180238 2.712824 
1 1 1    9   14   65 o   10.936   0.6436   1.2291   0.1385   1.1674   0.1785   1.3222   0.2194   10.627   0.8397   11.245   0.9755 -0.6184349 1.287165 
1 1 1    9   14   66 o   3.0578   0.9787  -0.0882   0.1289  -0.1800   0.1699   0.0363   0.1979   2.5495   1.2153   3.5661   1.5345 -1.016585 1.957444 
1 1 1    9   14   67 o   2.6928   0.8914  -0.1270   0.1195  -0.1431   0.1590  -0.1062   0.1813   2.5299   1.1929   2.8556   1.3250 -0.3257022 1.782856 
1 1 1    9   14   68 o   14.078   0.3852   2.0399   0.1051   2.0595   0.1335   2.0081   0.1703   14.213   0.4695   13.943   0.6108 0.2704725 0.7704090 
1 1 1    9   14   69 o   3.3322   0.9475   0.0847   0.0981   0.0180   0.1284   0.1780   0.1519   2.7849   1.2173   3.8796   1.4524 -1.094709 1.895061 
1 1 1    9   14   70 o   5.4414   0.8481   0.3610   0.0899   0.4052   0.1245   0.3128   0.1301   5.8775   1.1001   5.0053   1.2912 0.8721166 1.696281 
1 1 1    9   14   71 o   3.2824   0.8925   0.1116   0.0850   0.1484   0.1086   0.0536   0.1363   3.5535   1.2402   3.0114   1.2839 0.5420935 1.785084 
1 1 1    9   14   72 o   3.9264   0.7997   0.1846   0.0709   0.2608   0.0987   0.1031   0.1019   4.7067   1.0718   3.1461   1.1872 1.560651 1.599448 
1 1 1    9   14   73 o   4.0747   0.7636   0.1966   0.0632   0.1847   0.0878   0.2093   0.0911   3.9463   1.0811   4.2031   1.0785 -0.2568533 1.527118 
1 1 1    9   14   74 o   2.7594   0.7460   0.0711   0.0575   0.0582   0.0805   0.0845   0.0823   2.6336   1.0387   2.8853   1.0710 -0.2517195 1.491973 
1 1 1    9   14   75 o   4.6943   0.5185   0.2352   0.0487   0.2438   0.0690   0.2267   0.0687   4.7846   0.7207   4.6040   0.7458 0.1805782 1.037086 
1 1 1    9   14   76 o   2.5521   0.6745   0.0616   0.0463   0.0661   0.0667   0.0573   0.0643   2.6073   0.9650   2.4970   0.9428 0.1103027 1.349071 
1 1 1    9   14   77 o   2.5459   0.7438   0.0336   0.0586   0.0134   0.0719   0.0737   0.1013   2.1837   0.9318   2.9081   1.1595 -0.7243931 1.487506 
1 1 1    9   15    0 o  229.966   2.0621  529.164   13.408  529.164   13.408  529.164   13.408  229.966   2.9162  229.966   2.9162 0.000000 0.000000 
1 1 1    9   15    1 o  418.270   2.2196  1749.94   18.550  1748.95   25.669  1751.03   26.836  418.148   3.0694  418.392   3.2071 -0.2441711 4.439228 
1 1 1    9   15    2 o  184.129   2.3108  340.246   8.4638  351.294   11.502  327.195   12.500  187.403   3.0687  180.855   3.4558 6.548645 4.621635 
1 1 1    9   15    3 o  398.334   2.0868  1586.56   16.620  1565.58   23.178  1608.76   23.845  395.625   2.9293  401.042   2.9729 -5.416687 4.173592 
1 1 1    9   15    4 o  168.646   1.7272  284.399   5.8216  286.141   8.4077  282.795   8.0686  169.142   2.4854  168.151   2.3992 0.9907684 3.454493 
1 1 1    9   15    5 o  281.115   1.8539  790.368   10.423  796.547   14.812  784.307   14.669  282.203   2.6244  280.026   2.6192 2.176636 3.707837 
1 1 1    9   15    6 o  539.180   2.7096  2908.43   29.219  2908.26   41.332  2908.60   41.312  539.164   3.8330  539.196   3.8309 -0.3161621E-01 5.419219 
1 1 1    9   15    7 o  200.133   1.5322  399.417   6.1050  412.426   9.1379  388.930   8.2048  203.067   2.2500  197.200   2.0803 5.867020 3.064319 
1 1 1    9   15    8 o   93.456   1.7826   87.218   3.3289   82.323   4.6118   92.544   4.8098   90.723   2.5417   96.190   2.5002 -5.467522 3.565280 
1 1 1    9   15    9 o  397.093   2.2427  1579.37   17.667  1561.17   26.662  1593.61   23.589  395.043   3.3746  399.143   2.9549 -4.100098 4.485447 
1 1 1    9   15   10 o  619.932   3.3708  3845.65   41.790  3813.09   58.614  3879.31   59.597  617.265   4.7479  622.598   4.7862 -5.333069 6.741646 
1 1 1    9   15   11 o  241.627   2.2871  583.213   11.036  598.817   16.130  569.479   15.132  244.660   3.2965  238.595   3.1712 6.065018 4.574151 
1 1 1    9   15   12 o  535.620   2.9376  2870.76   31.469  2872.41   44.608  2869.13   44.400  535.772   4.1630  535.468   4.1459 0.3045044 5.875277 
1 1 1    9   15   13 o  573.963   3.3200  3300.06   37.943  3327.72   51.419  3266.99   56.221  576.631   4.4586  571.295   4.9205 5.335999 6.640064 
1 1 1    9   15   14 o  349.059   2.2674  1218.61   15.826  1235.63   22.664  1202.41   22.109  351.436   3.2245  346.681   3.1886 4.755127 4.534867 
1 1 1    9   15   15 o  261.880   1.7597  686.011   9.2168  686.589   13.017  685.430   13.052  261.991   2.4843  261.769   2.4930 0.2214661 3.519492 
1 1 1    9   15   16 o  375.847   2.2626  1413.04   17.005  1428.23   24.315  1398.49   23.791  377.823   3.2178  373.871   3.1817 3.952271 4.525232 
1 1 1    9   15   17 f  224.573   1.6083  503.762   7.2173  520.741   10.482  488.455   9.9523  228.165   2.2970  220.980   2.2519 7.185150 3.216695 
1 1 1    9   15   18 o  312.687   1.7650  977.833   11.035  988.678   15.817  967.550   15.402  314.374   2.5156  310.999   2.4763 3.375427 3.529926 
1 1 1    9   15   19 o  313.891   1.8501  985.748   11.563  985.472   17.183  985.977   15.631  313.844   2.7376  313.938   2.4895 -0.9390259E-01 3.700271 
1 1 1    9   15   20 o  105.576   1.8029  111.521   3.7180  111.530   4.7710  111.507   5.9332  105.587   2.2593  105.564   2.8102 0.2235413E-01 3.605775 
1 1 1    9   15   21 o  239.077   1.4488  571.766   6.9274  574.781   9.8443  568.810   9.7501  239.701   2.0535  238.453   2.0444 1.247879 2.897667 
1 1 1    9   15   22 o  210.945   1.4819  443.051   6.1683  432.700   8.0454  457.811   9.6076  207.977   1.9342  213.913   2.2457 -5.936035 2.963814 
1 1 1    9   15   23 o  269.829   1.6576  728.749   8.9375  735.040   12.409  721.968   12.884  271.043   2.2891  268.615   2.3981 2.428070 3.315277 
1 1 1    9   15   24 o  114.931   1.2262  132.097   2.7774  131.910   3.6293  132.361   4.3146  114.836   1.5802  115.026   1.8755 -0.1896133 2.452459 
1 1 1    9   15   25 o  160.427   1.1509  257.466   3.6923  258.529   5.1981  256.383   5.2457  160.762   1.6167  160.092   1.6383 0.6695251 2.301717 
1 1 1    9   15   26 o  125.616   1.0962  157.881   2.7516  158.666   3.8164  157.031   3.9710  125.942   1.5151  125.289   1.5847 0.6525269 2.192475 
1 1 1    9   15   27 o   41.126   1.8854   16.895   1.5488   15.841   2.1372   18.060   2.2477   39.778   2.6864   42.474   2.6460 -2.695805 3.770710 
1 1 1    9   15   28 o   54.245   1.4200   29.494   1.5375   30.374   2.1279   28.532   2.2238   55.095   1.9312   53.395   2.0824 1.699070 2.840044 
1 1 1    9   15   29 o   97.936   1.0095   95.966   1.9742   95.726   2.8723   96.182   2.7179   97.818   1.4682   98.053   1.3859 -0.2349548 2.018993 
1 1 1    9   15   30 o  190.419   1.1995  362.727   4.5664  366.782   6.5629  358.922   6.3577  191.449   1.7140  189.390   1.6785 2.059723 2.398980 
1 1 1    9   15   31 o   56.678   1.3564   32.164   1.5306   32.070   2.2733   32.241   2.0701   56.600   2.0082   56.756   1.8237 -0.1555176 2.712718 
1 1 1    9   15   32 o  151.932   1.1040  230.989   3.3534  231.341   4.8148  230.657   4.6732  152.043   1.5834  151.822   1.5390 0.2216797 2.208082 
1 1 1    9   15   33 o   49.055   1.2721   24.058   1.2472   24.929   1.8053   23.262   1.7251   49.903   1.8088   48.206   1.7893 1.696957 2.544260 
1 1 1    9   15   34 o  123.245   0.9372  151.972   2.3093  152.473   3.3122  151.499   3.2215  123.441   1.3416  123.048   1.3090 0.3928909 1.874427 
1 1 1    9   15   35 o  106.574   0.9294  113.701   1.9790  114.703   2.7456  112.618   2.8550  107.065   1.2822  106.084   1.3456 0.9808578 1.858728 
1 1 1    9   15   36 o  130.996   0.9603  171.273   2.4954  168.222   3.3101  175.289   3.7981  129.655   1.2765  132.338   1.4350 -2.682877 1.920604 
1 1 1    9   15   37 o  161.337   1.0079  260.461   3.2511  257.322   4.5329  263.787   4.6656  160.338   1.4135  162.337   1.4370 -1.999298 2.015701 
1 1 1    9   15   38 o  123.633   0.8292  152.755   2.0462  149.929   2.7939  156.026   3.0051  122.404   1.1413  124.863   1.2033 -2.459351 1.658481 
1 1 1    9   15   39 o  111.064   0.7594  123.413   1.6865  124.829   2.4092  122.053   2.3617  111.688   1.0785  110.440   1.0692 1.248299 1.518705 
1 1 1    9   15   40 o   44.984   0.8647   20.254   0.7779   20.018   1.0966   20.493   1.1037   44.720   1.2261   45.248   1.2197 -0.5277138 1.729408 
1 1 1    9   15   41 o   67.094   0.6754   45.050   0.9062   45.933   1.2811   44.166   1.2820   67.752   0.9454   66.435   0.9648 1.317436 1.350810 
1 1 1    9   15   42 o   62.511   0.7248   39.079   0.9058   40.312   1.3030   37.927   1.2601   63.464   1.0265   61.559   1.0235 1.905277 1.449583 
1 1 1    9   15   43 o   87.910   0.6778   77.357   1.1915   78.652   1.6825   76.055   1.6877   88.648   0.9490   87.171   0.9680 1.477211 1.355590 
1 1 1    9   15   44 o  102.632   0.7051  105.448   1.4472  107.403   2.0500  103.507   2.0433  103.581   0.9896  101.683   1.0048 1.897682 1.410228 
1 1 1    9   15   45 o   8.1928   2.1496   0.5287   0.4609   0.5804   0.5801   0.4403   0.7592   8.1137   2.8624   8.2719   3.2078 -0.1581860 4.299220 
1 1 1    9   15   46 o   30.475   0.8236   9.4507   0.4816   9.8617   0.6089   8.7638   0.7872   31.383   0.9702   29.568   1.3312 1.815365 1.647186 
1 1 1    9   15   47 o   8.4911   2.0186   0.6716   0.3981   0.6112   0.5102   0.7656   0.6365   8.0224   2.6930   8.9599   3.0078 -0.9375219 4.037215 
1 1 1    9   15   48 o   33.422   0.7806   11.239   0.5053   11.014   0.8203   11.377   0.6414   33.141   1.2376   33.702   0.9516 -0.5606155 1.561118 
1 1 1    9   15   49 o   50.879   0.4969   25.918   0.5054   26.023   0.7042   25.807   0.7257   50.986   0.6906   50.772   0.7146 0.2139816 0.9937865 
1 1 1    9   15   50 o   10.037   1.4425   1.0489   0.2773   1.0136   0.3651   1.0969   0.4262   9.8549   1.9208   10.219   2.1527 -0.3641548 2.885064 
1 1 1    9   15   51 o   19.750   0.8514   3.7619   0.1299   3.7492   0.1324   4.0907   0.6719   19.359   0.3418   20.140   1.6681 -0.7805748 1.702766 
1 1 1    9   15   52 o   61.742   0.5385   38.153   0.6644   36.929   0.9181   39.498   0.9627   60.705   0.7562   62.779   0.7667 -2.073605 1.076917 
1 1 1    9   15   53 o   31.415   0.7552   9.9571   0.4326   10.008   0.5158   9.8372   0.7940   31.585   0.8166   31.244   1.2706 0.3405781 1.510352 
1 1 1    9   15   54 o   46.023   0.4618   21.163   0.4230   20.569   0.5676   21.905   0.6344   45.303   0.6264   46.742   0.6786 -1.439354 0.9235252 
1 1 1    9   15   55 o   16.040   0.8404   2.6213   0.2669   2.8180   0.3621   2.3874   0.3949   16.718   1.0830   15.362   1.2852 1.355842 1.680704 
1 1 1    9   15   56 o   15.873   0.7875   2.5460   0.2499   2.5565   0.3501   2.5349   0.3570   15.909   1.1002   15.837   1.1271 0.7126617E-01 1.575042 
1 1 1    9   15   57 o   12.537   0.8586   1.5875   0.2132   1.9189   0.3131   1.3011   0.2911   13.762   1.1375   11.312   1.2865 2.450423 1.717244 
1 1 1    9   15   58 o   26.992   0.3620   7.3207   0.1933   7.2374   0.2950   7.3834   0.2559   26.850   0.5493   27.133   0.4716 -0.2833500 0.7239617 
1 1 1    9   15   59 o   22.298   0.2940   4.8620   0.1220   5.3190   0.2212   4.6620   0.1463   23.023   0.4803   21.573   0.3391 1.449900 0.5879777 
1 1 1    9   15   60 f   29.683   0.2264   8.7802   0.1290   8.9945   0.2162   8.6618   0.1607   29.955   0.3610   29.411   0.2733 0.5441284 0.4527257 
1 1 1    9   15   61 o   4.3838   1.1296   0.1699   0.1285   0.2066   0.1915   0.1398   0.1733   4.6477   1.6441   4.1199   1.5495 0.5277777 2.259178 
1 1 1    9   15   62 o   31.457   0.3166   10.158   0.1612   10.308   0.1817   9.6069   0.3493   32.067   0.2833   30.848   0.5662 1.219400 0.6331564 
1 1 1    9   15   63 o   12.765   0.6736   1.7163   0.1675   1.8768   0.2208   1.4985   0.2572   13.537   0.8155   11.993   1.0723 1.543896 1.347226 
1 1 1    9   15   64 f   10.316   0.7243   1.0890   0.1474   0.9618   0.1902   1.2804   0.2332   9.5942   0.9910   11.037   1.0566 -1.442958 1.448611 
1 1 1    9   15   65 o   6.8213   1.0135   0.5425   0.1348   0.6303   0.1790   0.4274   0.2048   7.6547   1.1690   5.9878   1.6559 1.666895 2.026981 
1 1 1    9   15   66 o   6.3291   0.9957   0.4622   0.1218   0.4393   0.1604   0.4933   0.1872   6.1826   1.3354   6.4757   1.4773 -0.2931094 1.991438 
1 1 1    9   15   67 o   3.7640   1.0368   0.1363   0.1133   0.1674   0.1489   0.0933   0.1747   3.9339   1.4439   3.5941   1.4884 0.3397458 2.073675 
1 1 1    9   15   68 f   7.4885   0.7269   0.6581   0.0991   0.7972   0.1313   0.4738   0.1511   8.6648   0.7574   6.3122   1.2408 2.352688 1.453747 
1 1 1    9   15   69 o   3.6055   0.9501   0.1363   0.0955   0.0608   0.1295   0.2263   0.1414   3.0079   1.2655   4.2032   1.4174 -1.195221 1.900155 
1 1 1    9   15   70 o   3.1237   0.8707   0.0845   0.0839   0.1448   0.1158   0.0180   0.1217   3.5354   1.2757   2.7120   1.1854 0.8233981 1.741445 
1 1 1    9   15   71 o   4.7530   0.7945   0.2697   0.0742   0.2713   0.1011   0.2679   0.1093   4.7970   1.0801   4.7091   1.1655 0.8794260E-01 1.589021 
1 1 1    9   15   72 o   5.3427   0.6237   0.3175   0.0648   0.3459   0.0906   0.2878   0.0927   5.6600   0.8002   5.0254   0.9570 0.6346045 1.247473 
1 1 1    9   15   73 o   3.4979   0.7523   0.1427   0.0610   0.1969   0.0836   0.0811   0.0892   4.1039   1.0215   2.8919   1.1048 1.212003 1.504695 
1 1 1    9   15   74 o   2.1049   0.6624  -0.0126   0.0562  -0.0049   0.0805  -0.0199   0.0784   2.1647   0.9546   2.0451   0.9187 0.1195860 1.324864 
1 1 1    9   15   75 o   3.4184   0.6646   0.1335   0.0473   0.1584   0.0681   0.1104   0.0657   3.7194   0.9194   3.1175   0.9600 0.6019626 1.329243 
1 1 1    9   15   76 o   3.0999   0.6567   0.1085   0.0438   0.1162   0.0645   0.1019   0.0596   3.1928   0.9448   3.0069   0.9123 0.1859586 1.313377 
1 1 1    9   16    0 o  368.107   2.1392  1355.52   22.269  1355.52   22.269  1355.52   22.269  368.107   3.0252  368.107   3.0252 0.000000 0.000000 
1 1 1    9   16    1 o  410.925   2.3388  1689.23   19.221  1690.39   27.207  1688.08   27.159  411.066   3.3093  410.785   3.3057 0.2808838 4.677530 
1 1 1    9   16    2 f  389.535   2.4264  1516.84   18.854  1502.55   25.692  1533.53   27.755  387.553   3.3146  391.517   3.5445 -3.964539 4.852853 
1 1 1    9   16    3 o  384.448   2.2139  1478.46   17.022  1471.79   23.964  1485.26   24.183  383.573   3.1238  385.324   3.1380 -1.750885 4.427724 
1 1 1    9   16    4 o  150.128   1.5473  225.312   4.6447  219.960   6.4839  230.954   6.6568  148.298   2.1861  151.959   2.1903 -3.660919 3.094602 
1 1 1    9   16    5 o   62.412   2.6924   39.063   3.3530   36.684   4.7985   41.333   4.6872   60.550   3.9625   64.275   3.6462 -3.725063 5.384786 
1 1 1    9   16    6 o  189.281   1.7006  358.477   6.4347  353.512   9.2048  363.221   8.9987  187.998   2.4481  190.564   2.3611 -2.565552 3.401164 
1 1 1    9   16    7 f  306.047   2.3125  936.987   14.091  937.548   20.945  936.524   19.046  306.124   3.4209  305.969   3.1125 0.1553040 4.624958 
1 1 1    9   16    8 o  224.826   1.8546  506.074   8.2810  501.618   12.442  509.618   11.096  223.933   2.7780  225.719   2.4579 -1.786118 3.709246 
1 1 1    9   16    9 o  438.784   2.7520  1926.46   24.149  1932.18   34.416  1920.93   33.893  439.422   3.9161  438.145   3.8677 1.277252 5.504079 
1 1 1    9   16   10 o  528.218   3.6180  2794.16   38.130  2781.91   55.827  2804.87   52.204  527.111   5.2955  529.325   4.9311 -2.214111 7.235940 
1 1 1    9   16   11 f  407.912   2.5836  1664.27   21.070  1640.30   29.337  1689.80   30.281  404.883   3.6228  410.942   3.6843 -6.058990 5.167105 
1 1 1    9   16   12 o  172.712   1.7980  298.013   6.1187  296.232   7.9833  300.549   9.5261  172.091   2.3195  173.332   2.7479 -1.240234 3.595999 
1 1 1    9   16   13 o  363.909   2.3441  1325.02   17.060  1329.68   24.211  1320.42   24.044  364.545   3.3208  363.273   3.3093 1.271729 4.688183 
1 1 1    9   16   14 o  139.158   1.4389  193.831   4.0014  198.115   5.5874  189.322   5.7332  140.738   1.9850  137.578   2.0836 3.160248 2.877813 
1 1 1    9   16   15 o  224.202   1.5265  502.777   6.8441  504.378   9.7655  501.232   9.5949  224.552   2.1744  223.852   2.1431 0.7005920 3.053074 
1 1 1    9   16   16 o  396.550   2.2380  1573.54   17.749  1568.52   25.034  1578.62   25.170  395.914   3.1615  397.187   3.1685 -1.272736 4.476002 
1 1 1    9   16   17 o  144.241   1.3575  208.113   3.9156  212.140   5.5508  204.125   5.5243  145.630   1.9058  142.852   1.9336 2.778015 2.714902 
1 1 1    9   16   18 o  296.203   1.7666  877.695   10.464  884.609   14.961  871.075   14.641  297.343   2.5158  295.062   2.4809 2.281189 3.533287 
1 1 1    9   16   19 o  162.755   1.3277  264.884   4.3196  268.001   6.2190  261.978   6.0044  163.680   1.8998  161.831   1.8551 1.848450 2.655310 
1 1 1    9   16   20 o  164.912   1.3523  272.158   4.4379  273.072   5.9898  271.045   6.6080  165.222   1.8126  164.602   2.0073 0.6204376 2.704589 
1 1 1    9   16   21 o  237.775   1.4913  565.635   7.0918  564.567   10.033  566.702   10.026  237.551   2.1117  237.999   2.1063 -0.4489746 2.982574 
1 1 1    9   16   22 o  257.964   1.7879  665.771   9.2079  663.136   12.638  668.753   13.443  257.425   2.4547  258.502   2.6002 -1.077026 3.575835 
1 1 1    9   16   23 o  133.841   1.2859  179.217   3.4371  179.321   4.7335  179.102   4.9988  133.883   1.7678  133.799   1.8680 0.8474731E-01 2.571878 
1 1 1    9   16   24 o   92.770   1.3364   86.104   2.4762   86.193   3.5989   86.023   3.4122   92.815   1.9388   92.726   1.8399 0.8901215E-01 2.672861 
1 1 1    9   16   25 o  168.590   1.1894  283.754   4.0052  272.893   5.4959  296.055   5.8491  165.158   1.6638  172.023   1.7001 -6.864563 2.378775 
1 1 1    9   16   26 f  103.509   1.1291  107.072   2.3104  106.426   3.0403  107.955   3.5543  103.144   1.4738  103.875   1.7109 -0.7313843 2.258128 
1 1 1    9   16   27 o   56.570   1.3488   32.070   1.5225   34.642   2.1553   29.509   2.1509   58.838   1.8315   54.301   1.9806 4.537155 2.697614 
1 1 1    9   16   28 o  114.158   0.9564  130.361   2.1816  130.058   3.0186  130.694   3.1565  114.020   1.3237  114.297   1.3808 -0.2764816 1.912819 
1 1 1    9   16   29 o  141.195   0.9820  199.527   2.7710  201.289   3.8525  197.637   3.9884  141.843   1.3580  140.547   1.4189 1.295761 1.964061 
1 1 1    9   16   30 o   93.831   0.9285   88.046   1.7408   87.223   2.4039   88.953   2.5242   93.371   1.2873   94.291   1.3385 -0.9199905 1.857079 
1 1 1    9   16   31 o   73.478   0.9445   54.036   1.3876   55.124   1.9526   52.925   1.9722   74.226   1.3153   72.729   1.3559 1.496788 1.889027 
1 1 1    9   16   32 o   11.076   2.9998   0.7073   0.9711   1.3996   1.3496  -0.0361   1.3985   12.520   4.3710   9.6323   4.1095 2.887905 5.999524 
1 1 1    9   16   33 o   84.512   0.9019   71.578   1.5163   70.343   2.2537   72.599   2.0495   83.843   1.3440   85.182   1.2030 -1.339676 1.803771 
1 1 1    9   16   34 o   63.508   0.8946   40.338   1.1360   39.207   1.5856   41.530   1.6283   62.594   1.2666   64.423   1.2638 -1.828472 1.789266 
1 1 1    9   16   35 o  120.060   0.9007  144.286   2.1621  142.351   3.0823  146.160   3.0336  119.266   1.2922  120.854   1.2551 -1.587761 1.801363 
1 1 1    9   16   36 o   75.940   0.8538   57.709   1.2966   57.760   1.8516   57.660   1.8163   75.973   1.2186   75.908   1.1964 0.6466675E-01 1.707684 
1 1 1    9   16   37 o   77.179   0.8056   59.619   1.2433   60.352   1.7485   58.869   1.7684   77.659   1.1257   76.698   1.1528 0.9613724 1.611289 
1 1 1    9   16   38 o   41.110   1.0956   17.094   0.8791   17.760   1.1387   16.110   1.3832   42.120   1.3517   40.101   1.7246 2.019073 2.191252 
1 1 1    9   16   39 o   50.894   0.8789   25.957   0.8933   26.576   1.2400   25.289   1.2880   51.527   1.2033   50.261   1.2813 1.266640 1.757715 
1 1 1    9   16   40 o   58.000   0.7879   33.547   0.9114   32.140   1.2337   35.238   1.3521   56.667   1.0886   59.333   1.1394 -2.666241 1.575836 
1 1 1    9   16   41 o   36.481   0.9271   13.255   0.6746   14.515   0.9970   12.192   0.9161   38.071   1.3094   34.891   1.3128 3.180202 1.854197 
1 1 1    9   16   42 o   61.980   0.6335   38.425   0.7850   39.269   1.1270   37.631   1.0941   62.640   0.8996   61.320   0.8921 1.319885 1.266917 
1 1 1    9   16   43 o   27.509   1.0357   7.6216   0.5661   6.6398   0.8027   8.5928   0.7984   25.733   1.5596   29.284   1.3632 -3.550184 2.071394 
1 1 1    9   16   44 o   34.434   0.8125   11.861   0.5590   12.195   0.8122   11.560   0.7706   34.893   1.1638   33.974   1.1341 0.9190636 1.625059 
1 1 1    9   16   45 o   43.642   0.7373   18.834   0.6349   20.506   0.9980   17.697   0.8229   45.245   1.1029   42.039   0.9788 3.206421 1.474551 
1 1 1    9   16   46 o   37.816   0.6695   14.391   0.5027   15.004   0.6804   13.655   0.7459   38.710   0.8789   36.922   1.0101 1.788277 1.338946 
1 1 1    9   16   47 o   35.903   0.6461   12.968   0.4576   13.283   0.6038   12.542   0.7015   36.423   0.8289   35.383   0.9913 1.040188 1.292146 
1 1 1    9   16   48 o   37.388   0.7363   14.028   0.5290   13.959   0.8787   14.067   0.6626   37.303   1.1777   37.473   0.8840 -0.1700478 1.472607 
1 1 1    9   16   49 o   30.322   0.6025   9.2181   0.3603   9.2472   0.4723   9.1777   0.5573   30.384   0.7772   30.260   0.9209 0.1244717 1.205085 
1 1 1    9   16   50 o   32.241   0.5146   10.461   0.3231   10.633   0.4141   10.192   0.5164   32.588   0.6353   31.893   0.8096 0.6949368 1.029116 
1 1 1    9   16   51 o   29.472   0.4503   8.9338   0.2487   9.4274   0.3075   8.0001   0.4229   30.690   0.5009   28.255   0.7484 2.434830 0.9005913 
1 1 1    9   16   52 o   4.9800   1.4197   0.1246   0.2117   0.1738   0.2585   0.0245   0.3690   4.9380   1.8825   5.0221   2.1256 -0.8411264E-01 2.839334 
1 1 1    9   16   53 o   19.381   0.8489   3.7903   0.3283   4.0990   0.4660   3.4861   0.4626   20.171   1.1552   18.591   1.2443 1.579990 1.697863 
1 1 1    9   16   54 o   21.218   0.6746   4.5454   0.2844   3.9247   0.4000   5.1793   0.4043   19.740   1.0133   22.695   0.8908 -2.955070 1.349142 
1 1 1    9   16   55 o   41.006   0.4138   16.845   0.3390   16.531   0.4663   17.197   0.4936   40.603   0.5743   41.409   0.5960 -0.8058777 0.8276553 
1 1 1    9   16   56 o   41.003   0.3695   16.855   0.3021   16.819   0.4118   16.898   0.4447   40.960   0.5026   41.047   0.5417 -0.8769226E-01 0.7389960 
1 1 1    9   16   57 o   23.150   0.3852   5.3216   0.1757   5.7062   0.2769   5.0622   0.2274   23.837   0.5809   22.463   0.5061 1.373915 0.7704421 
1 1 1    9   16   58 o   5.7642   1.2810   0.3366   0.1749   0.1650   0.2525   0.4948   0.2424   4.7734   1.8501   6.7550   1.7724 -1.981596 2.562083 
1 1 1    9   16   59 o   36.364   0.2551   13.169   0.1843   12.553   0.2449   13.975   0.2799   35.392   0.3460   37.335   0.3749 -1.943504 0.5101255 
1 1 1    9   16   60 o   7.9505   0.8122   0.6497   0.1283   0.6543   0.1929   0.6460   0.1718   7.9635   1.2112   7.9374   1.0825 0.2604675E-01 1.624473 
1 1 1    9   16   61 o   6.6859   0.9161   0.4852   0.1183   0.4193   0.1788   0.5365   0.1578   6.1708   1.4682   7.2009   1.0959 -1.030107 1.832112 
1 1 1    9   16   62 o   4.4764   0.9366   0.2018   0.0922   0.3108   0.1431   0.1245   0.1205   5.3086   1.3457   3.6441   1.3029 1.664509 1.873103 
1 1 1    9   16   63 o   11.641   0.6701   1.3919   0.1531   1.3247   0.1966   1.4956   0.2442   11.323   0.8681   11.958   1.0209 -0.6352158 1.340101 
1 1 1    9   16   64 o   10.549   0.6645   1.1772   0.1373   1.2353   0.1800   1.0965   0.2122   10.918   0.8245   10.180   1.0423 0.7377281 1.328959 
1 1 1    9   16   65 o   8.5990   0.7369   0.7863   0.1255   0.7629   0.1655   0.8179   0.1926   8.4835   0.9755   8.7146   1.1048 -0.2311211 1.473814 
1 1 1    9   16   66 o   4.2761   1.0750   0.2082   0.1157   0.2249   0.1532   0.1860   0.1764   4.3907   1.4756   4.1615   1.5638 0.2291541 2.150050 
1 1 1    9   16   67 o   3.3523   0.9781   0.0843   0.1057   0.0612   0.1403   0.1147   0.1607   3.1426   1.3195   3.5620   1.4442 -0.4193466 1.956213 
1 1 1    9   16   68 o   3.5662   0.9650   0.1394   0.0956   0.1127   0.1272   0.1740   0.1448   3.3254   1.3077   3.8070   1.4195 -0.4816194 1.930016 
1 1 1    9   16   69 o   5.6653   0.8156   0.3818   0.0893   0.4060   0.1292   0.3597   0.1235   5.8486   1.1454   5.4820   1.1615 0.3666372 1.631249 
1 1 1    9   16   70 f   2.5456   0.7931  -0.0017   0.0796  -0.0378   0.1108   0.0368   0.1146   2.3334   1.0641   2.7577   1.1763 -0.4242392 1.586197 
1 1 1    9   16   71 f   6.6755   0.4936   0.4762   0.0651   0.5519   0.0916   0.3988   0.0926   7.2512   0.6314   6.0998   0.7590 1.151362 0.9872808 
1 1 1    9   16   72 o   4.3988   0.7135   0.2259   0.0617   0.2594   0.0868   0.1916   0.0878   4.7744   0.9421   4.0232   1.0718 0.7511888 1.426980 
1 1 1    9   16   73 o   2.2846   0.7032   0.0015   0.0602  -0.0213   0.0807   0.0300   0.0903   2.0671   0.9301   2.5022   1.0548 -0.4351163 1.406333 
1 1 1    9   16   74 o   2.4804   0.6813   0.0388   0.0523   0.0952   0.0746  -0.0157   0.0733   2.9579   1.0281   2.0029   0.8943 0.9550493 1.362637 
1 1 1    9   16   75 o   3.5047   0.6150   0.1401   0.0436   0.1727   0.0612   0.1066   0.0621   3.9404   0.8042   3.0691   0.9306 0.8713078 1.229941 
1 1 1    9   17    0 o  435.899   2.7363  1901.17   33.730  1901.17   33.730  1901.17   33.730  435.899   3.8697  435.899   3.8697 0.000000 0.000000 
1 1 1    9   17    1 o  228.186   1.6659  520.763   7.6008  523.284   10.886  518.364   10.617  228.725   2.3797  227.648   2.3320 1.076553 3.331814 
1 1 1    9   17    2 o  230.740   1.8074  533.189   8.3280  519.375   12.024  545.927   11.546  227.862   2.6384  233.618   2.4711 -5.756454 3.614885 
1 1 1    9   17    3 o  179.356   1.6503  321.779   5.9187  320.974   8.4418  322.559   8.3007  179.134   2.3563  179.577   2.3112 -0.4425354 3.300547 
1 1 1    9   17    4 o  309.261   2.0800  956.429   12.859  968.570   18.519  945.125   17.869  311.154   2.9759  307.368   2.9068 3.785889 4.159930 
1 1 1    9   17    5 o  176.757   1.6790  312.458   5.9347  308.881   8.3150  316.171   8.4732  175.727   2.3659  177.788   2.3830 -2.061279 3.357959 
1 1 1    9   17    6 o  335.265   2.3899  1124.18   15.867  1128.01   24.218  1121.30   21.003  335.753   3.6065  334.778   3.1369 0.9744873 4.779863 
1 1 1    9   17    7 o  450.023   2.8112  2026.77   25.302  2020.81   35.634  2032.82   35.932  449.357   3.9650  450.689   3.9864 -1.331512 5.622496 
1 1 1    9   17    8 o  252.899   1.9671  639.912   9.9484  645.442   13.991  634.257   14.148  254.006   2.7541  251.793   2.8095 2.212433 3.934287 
1 1 1    9   17    9 o  180.233   1.6248  324.884   5.8534  323.554   8.1335  326.312   8.4303  179.851   2.2612  180.615   2.3338 -0.7632294 3.249520 
1 1 1    9   17   10 o  182.758   1.6089  334.165   5.8162  334.531   7.6795  333.673   8.9068  182.879   2.0996  182.636   2.4384 0.2427368 3.217803 
1 1 1    9   17   11 o  158.178   1.5179  250.272   4.8020  251.132   6.7903  249.412   6.7917  158.450   2.1427  157.906   2.1505 0.5438690 3.035813 
1 1 1    9   17   12 o  281.339   2.0792  792.358   11.563  794.555   15.243  789.381   17.745  281.811   2.7044  280.867   3.1590 0.9436646 4.158456 
1 1 1    9   17   13 o  129.448   1.5781  166.903   4.0542  162.083   5.3749  173.265   6.1749  127.291   2.1113  131.604   2.3460 -4.312508 3.156130 
1 1 1    9   17   14 o  293.910   1.7579  864.099   10.331  857.104   14.433  871.447   14.793  292.692   2.4655  295.128   2.5062 -2.436371 3.515701 
1 1 1    9   17   15 o  240.644   1.5359  578.853   7.3854  568.527   10.197  590.246   10.711  238.390   2.1387  242.898   2.2049 -4.507919 3.071740 
1 1 1    9   17   16 o  217.156   1.3799  471.400   5.9879  464.189   8.2699  479.347   8.6815  215.413   1.9195  218.899   1.9830 -3.486328 2.759876 
1 1 1    9   17   17 o  156.384   1.2261  244.383   3.8290  240.309   5.2547  248.996   5.5910  154.997   1.6951  157.771   1.7719 -2.774429 2.452133 
1 1 1    9   17   18 o  340.866   1.8570  1162.48   12.656  1152.55   17.667  1172.95   18.140  339.373   2.6028  342.358   2.6493 -2.984924 3.713979 
1 1 1    9   17   19 o  243.793   1.7146  594.850   8.3421  596.428   11.436  593.056   12.196  244.144   2.3420  243.442   2.5049 0.7019043 3.429198 
1 1 1    9   17   20 o   34.189   2.6730   11.887   1.7988   13.143   2.4274   10.358   2.6788   36.229   3.3501   32.150   4.1662 4.079075 5.346062 
1 1 1    9   17   21 o  289.787   1.6117  840.277   9.3403  848.893   13.296  831.885   13.124  291.253   2.2826  288.322   2.2759 2.931885 3.223356 
1 1 1    9   17   22 f   61.717   1.5034   38.143   1.8528   35.567   2.6121   40.753   2.6286   59.616   2.1908   63.817   2.0595 -4.201347 3.006805 
1 1 1    9   17   23 o   98.644   1.2669   97.413   2.4977  101.272   3.5248   93.521   3.5400  100.609   1.7517   96.680   1.8308 3.929100 2.533817 
1 1 1    9   17   24 o   91.432   1.1188   83.543   2.0448   87.203   2.9464   80.142   2.8401   93.362   1.5779   89.502   1.5866 3.859436 2.237681 
1 1 1    9   17   25 o   39.466   1.8193   15.546   1.4321   14.955   1.9413   16.250   2.1212   38.648   2.5115   40.284   2.6328 -1.635670 3.638593 
1 1 1    9   17   26 o   32.805   2.1573   10.984   1.3848   12.031   1.8368   9.6056   2.1078   34.658   2.6499   30.952   3.4050 3.705976 4.314579 
1 1 1    9   17   27 o   60.131   1.1997   36.178   1.4405   36.085   1.9816   36.283   2.0978   60.050   1.6499   60.212   1.7420 -0.1620178 2.399345 
1 1 1    9   17   28 o   56.405   1.1669   31.786   1.3153   30.235   1.8191   33.485   1.9040   54.966   1.6547   57.844   1.6458 -2.878788 2.333854 
1 1 1    9   17   29 o  212.429   1.1704  451.617   4.9723  453.718   7.0656  449.555   6.9985  212.918   1.6592  211.940   1.6511 0.9781647 2.340741 
1 1 1    9   17   30 o   86.127   0.9807   74.139   1.6878   76.212   2.4495   72.265   2.3287   87.271   1.4034   84.983   1.3701 2.288887 1.961326 
1 1 1    9   17   31 o  134.736   0.8883  181.615   2.3935  180.026   3.3544  183.264   3.4163  134.136   1.2504  135.336   1.2622 -1.200180 1.776653 
1 1 1    9   17   32 o   88.133   0.8185   77.698   1.4425   76.641   2.0200   78.798   2.0604   87.521   1.1540   88.744   1.1609 -1.222527 1.636900 
1 1 1    9   17   33 o  131.216   0.8423  172.227   2.2102  168.874   3.0925  175.728   3.1601  129.911   1.1902  132.521   1.1923 -2.610123 1.684698 
1 1 1    9   17   34 o   98.210   0.7893   96.550   1.5487   95.507   2.2358   97.513   2.1473   97.698   1.1443   98.721   1.0876 -1.023712 1.578658 
1 1 1    9   17   35 o   67.747   0.8158   45.900   1.1003   46.218   1.6384   45.639   1.4850   67.958   1.2054   67.536   1.0995 0.4227982 1.631531 
1 1 1    9   17   36 o   81.966   0.7400   67.252   1.2127   68.467   1.7015   65.998   1.7287   82.720   1.0285   81.213   1.0643 1.506935 1.480058 
1 1 1    9   17   37 o  122.099   0.7994  149.252   1.9483  150.008   2.6772  148.400   2.8407  122.431   1.0933  121.767   1.1664 0.6642227 1.598752 
1 1 1    9   17   38 o   50.225   0.8747   25.273   0.8779   24.252   1.2483   26.273   1.2348   49.218   1.2681   51.231   1.2051 -2.012707 1.749418 
1 1 1    9   17   39 o  121.658   0.7873  148.128   1.9152  149.458   2.7365  146.850   2.6814  122.193   1.1198  121.123   1.1069 1.069534 1.574511 
1 1 1    9   17   40 o   14.985   2.2664   2.3440   0.6577   2.5310   0.9607   2.1790   0.9022   15.557   3.1974   14.414   3.2128 1.143499 4.532745 
1 1 1    9   17   41 o   70.158   0.6583   49.110   0.9188   47.844   1.2302   50.706   1.3818   69.142   0.8896   71.174   0.9707 -2.032639 1.316690 
1 1 1    9   17   42 o   30.980   1.0191   9.6194   0.6306   9.6105   0.8691   9.6294   0.9162   30.966   1.4033   30.993   1.4782 -0.2676582E-01 2.038171 
1 1 1    9   17   43 o   39.989   0.7962   16.020   0.6366   16.201   0.8914   15.833   0.9094   40.219   1.1081   39.758   1.1436 0.4608574 1.592412 
1 1 1    9   17   44 f   8.8993   2.2693   0.6737   0.5166   0.6644   0.7657   0.6814   0.6998   8.9696   3.2761   8.8290   3.1411 0.1405973 4.538684 
1 1 1    9   17   45 o   76.093   0.6421   58.203   0.9658   56.461   1.4713   59.522   1.2802   75.080   0.9798   77.105   0.8302 -2.025673 1.284235 
1 1 1    9   17   46 o   64.817   0.5849   42.071   0.7549   42.027   1.1209   42.108   1.0213   64.782   0.8651   64.852   0.7874 -0.7024384E-01 1.169786 
1 1 1    9   17   47 o   59.350   0.6480   35.250   0.7583   35.553   1.1775   35.035   0.9912   59.558   0.9885   59.142   0.8380 0.4160995 1.295925 
1 1 1    9   17   48 o   27.591   0.7080   7.6218   0.3763   7.5896   0.4719   7.6780   0.6234   27.521   0.8574   27.660   1.1268 -0.1390686 1.415925 
1 1 1    9   17   49 o   10.997   1.6063   1.2917   0.3350   1.4009   0.4222   1.1062   0.5505   11.777   1.7923   10.216   2.6661 1.560675 3.212541 
1 1 1    9   17   50 o   23.431   0.7853   5.4971   0.3073   5.4815   0.3489   5.5512   0.6489   23.388   0.7459   23.475   1.3822 -0.8753967E-01 1.570556 
1 1 1    9   17   51 o   16.999   0.8483   3.0877   0.2653   3.4625   0.3300   2.4035   0.4459   18.573   0.8885   15.426   1.4453 3.146594 1.696604 
1 1 1    9   17   52 o   5.8934   1.4673   0.3177   0.2145   0.3693   0.2749   0.2374   0.3431   6.0947   1.9764   5.6921   2.1692 0.4025331 2.934507 
1 1 1    9   17   53 f   14.515   0.5606   2.0699   0.1505   1.9986   0.1798   2.2370   0.2752   14.117   0.6369   14.912   0.9227 -0.7948399 1.121150 
1 1 1    9   17   54 o   27.413   0.2057   7.5694   0.1117   7.9459   0.1504   7.1060   0.1669   28.180   0.2669   26.646   0.3132 1.533741 0.4114753 
1 1 1    9   17   55 o   34.696   0.3833   12.062   0.2658   11.756   0.3680   12.396   0.3844   34.237   0.5374   35.156   0.5467 -0.9182777 0.7665604 
1 1 1    9   17   56 o   13.383   0.7289   1.8122   0.1949   1.9212   0.2815   1.7118   0.2702   13.770   1.0220   12.995   1.0397 0.7750072 1.457866 
1 1 1    9   17   57 o   23.477   0.3758   5.5510   0.1759   5.2812   0.2555   5.7940   0.2425   22.929   0.5571   24.026   0.5046 -1.097092 0.7516858 
1 1 1    9   17   58 o   21.736   0.3618   4.7856   0.1477   4.6326   0.2556   4.8622   0.1809   21.456   0.5957   22.017   0.4109 -0.5616150 0.7236691 
1 1 1    9   17   59 o   6.0976   1.1466   0.4017   0.1415   0.4538   0.2142   0.3613   0.1886   6.4314   1.6557   5.7638   1.5867 0.6676111 2.293226 
1 1 1    9   17   60 o   15.817   0.3296   2.5448   0.0961   2.4438   0.1717   2.5909   0.1160   15.566   0.5515   16.067   0.3610 -0.5005827 0.6591689 
1 1 1    9   17   61 o   12.778   0.3205   1.6538   0.0813   1.5425   0.1197   1.7491   0.1108   12.370   0.4840   13.186   0.4203 -0.8154402 0.6410134 
1 1 1    9   17   62 o   13.752   0.1798   1.8894   0.0493   1.9973   0.0729   1.7980   0.0670   14.112   0.2581   13.391   0.2503 0.7212048 0.3595718 
1 1 1    9   17   63 f   13.449   0.5799   1.8550   0.1522   1.7957   0.1938   1.9504   0.2459   13.216   0.7333   13.681   0.8985 -0.4645042 1.159761 
1 1 1    9   17   64 o   8.8971   0.7502   0.8593   0.1309   0.9492   0.1760   0.7480   0.1959   9.4943   0.9270   8.2999   1.1799 1.194371 1.500456 
1 1 1    9   17   65 o   7.1511   0.8626   0.5810   0.1178   0.6235   0.1562   0.5250   0.1794   7.6049   1.0273   6.6974   1.3859 0.9075484 1.725100 
1 1 1    9   17   66 o   2.8611   0.9118  -0.0257   0.1106  -0.0028   0.1464  -0.0561   0.1686   2.8766   1.2754   2.8455   1.3033 0.3109026E-01 1.823579 
1 1 1    9   17   67 o   6.3980   0.7875   0.4779   0.0972   0.4871   0.1291   0.4659   0.1476   6.5959   0.9790   6.2001   1.2339 0.3958049 1.575085 
1 1 1    9   17   68 o   2.9911   0.8907   0.0555   0.0911   0.0256   0.1244   0.0900   0.1338   2.7734   1.2052   3.2088   1.3120 -0.4353254 1.781497 
1 1 1    9   17   69 o   7.9085   0.4895   0.6655   0.0769   0.7414   0.1083   0.5881   0.1093   8.3955   0.6449   7.4215   0.7367 0.9740067 0.9790581 
1 1 1    9   17   70 o   4.3338   0.8100   0.2260   0.0715   0.2052   0.0997   0.2478   0.1024   4.1195   1.1610   4.5482   1.1297 -0.4287038 1.619915 
1 1 1    9   17   71 o   3.8115   0.8102   0.1740   0.0667   0.1792   0.0959   0.1691   0.0928   3.8618   1.1542   3.7611   1.1374 0.1006799 1.620435 
1 1 1    9   17   72 o   2.5435   0.7563   0.0334   0.0645   0.0341   0.0837   0.0325   0.1012   2.4688   1.0268   2.6181   1.1108 -0.1493063 1.512689 
1 1 1    9   17   73 o   3.8267   0.6821   0.1727   0.0540   0.2226   0.0740   0.1159   0.0789   4.4590   0.8601   3.1943   1.0589 1.264666 1.364211 
1 1 1    9   17   74 o   2.3173   0.6676   0.0339   0.0488   0.0390   0.0696   0.0290   0.0683   2.3674   0.9543   2.2672   0.9340 0.1002667 1.335281 
1 1 1    9   18    0 o  470.229   2.9154  2212.78   38.769  2212.78   38.769  2212.78   38.769  470.229   4.1230  470.229   4.1230 0.000000 0.000000 
1 1 1    9   18    1 o   55.053   3.0794   30.298   3.3814   27.309   4.6897   33.535   4.8799   52.227   4.4898   57.879   4.2157 -5.651936 6.158748 
1 1 1    9   18    2 o   84.197   2.1613   70.725   3.6235   68.863   4.8724   73.029   5.4201   82.963   2.9365   85.431   3.1722 -2.468941 4.322697 
1 1 1    9   18    3 o  108.240   1.7555  117.547   3.7888  123.853   5.2576  110.735   5.4648  111.270   2.3625  105.209   2.5971 6.061226 3.510926 
1 1 1    9   18    4 o  330.587   2.0563  1093.09   13.589  1082.27   18.890  1104.70   19.564  328.894   2.8718  332.281   2.9439 -3.387024 4.112661 
1 1 1    9   18    5 o  177.628   1.5058  315.791   5.3461  308.691   7.6394  322.605   7.4841  175.669   2.1744  179.587   2.0837 -3.917633 3.011594 
1 1 1    9   18    6 o  208.149   1.6479  433.398   6.8591  432.380   9.6088  434.456   9.7945  207.900   2.3109  208.397   2.3500 -0.4972839 3.295844 
1 1 1    9   18    7 o  292.777   1.8722  857.809   10.901  855.721   16.289  859.503   14.671  292.447   2.7850  293.108   2.5027 -0.6609192 3.744303 
1 1 1    9   18    8 o  177.715   1.2936  315.887   4.5978  319.214   6.5314  312.618   6.4736  178.643   1.8281  176.788   1.8309 1.855347 2.587258 
1 1 1    9   18    9 o  116.841   1.4514  136.201   3.3779  132.746   4.5520  140.437   5.0394  115.197   1.9757  118.484   2.1266 -3.287300 2.902745 
1 1 1    9   18   10 o  215.578   1.3456  464.811   5.8003  461.856   8.1025  467.917   8.3069  214.876   1.8854  216.280   1.9204 -1.404160 2.691221 
1 1 1    9   18   11 o   92.125   1.5310   85.664   2.7873   90.854   3.7373   79.158   4.1840   95.301   1.9608   88.949   2.3519 6.352455 3.062077 
1 1 1    9   18   12 o  104.420   1.3240  109.124   2.7615  110.173   3.8197  107.975   3.9970  104.947   1.8198  103.892   1.9236 1.054405 2.648039 
1 1 1    9   18   13 o   95.027   1.3804   90.526   2.6127   92.651   3.5612   88.050   3.8448   96.239   1.8502   93.816   2.0491 2.423164 2.760814 
1 1 1    9   18   14 o  103.968   1.2587  108.064   2.6160  106.220   3.6307  110.056   3.7725  103.047   1.7617  104.890   1.7983 -1.843361 2.517419 
1 1 1    9   18   15 o  222.934   1.3419  497.018   5.9779  501.128   8.6522  493.263   8.2689  223.814   1.9329  222.054   1.8619 1.760010 2.683808 
1 1 1    9   18   16 o  206.870   1.2593  428.044   5.2097  423.648   7.3066  432.589   7.4301  205.790   1.7753  207.950   1.7865 -2.159897 2.518566 
1 1 1    9   18   17 o  157.501   1.2290  248.254   3.8655  249.980   5.3321  246.342   5.6119  158.080   1.6865  156.922   1.7881 1.157867 2.457996 
1 1 1    9   18   18 f  156.144   1.1866  243.932   3.7041  242.822   5.3101  244.985   5.1695  155.796   1.7042  156.491   1.6517 -0.6943817 2.373250 
1 1 1    9   18   19 o  187.978   1.1997  353.149   4.5042  346.961   6.1885  360.121   6.5682  186.230   1.6615  189.726   1.7310 -3.495712 2.399338 
1 1 1    9   18   20 o  224.098   1.3028  502.143   5.8304  496.655   8.0120  508.321   8.5006  222.800   1.7980  225.396   1.8857 -2.595688 2.605537 
1 1 1    9   18   21 o  176.414   1.1668  311.220   4.1018  309.706   5.5621  313.024   6.0731  175.947   1.5806  176.880   1.7167 -0.9333954 2.333558 
1 1 1    9   18   22 o   97.613   1.0711   95.325   2.0861   95.317   3.0578   95.331   2.8532   97.608   1.5664   97.618   1.4614 -0.1026154E-01 2.142239 
1 1 1    9   18   23 o  182.219   1.1624  332.450   4.2223  335.076   5.7542  329.387   6.2149  183.003   1.5722  181.434   1.7127 1.568954 2.324889 
1 1 1    9   18   24 o   69.500   1.1182   48.328   1.5538   48.214   2.1691   48.447   2.2270   69.417   1.5624   69.583   1.6002 -0.1663895 2.236439 
1 1 1    9   18   25 o   65.790   1.1708   43.289   1.5306   43.100   2.0491   43.528   2.3022   65.630   1.5611   65.950   1.7454 -0.3201523 2.341694 
1 1 1    9   18   26 o  207.406   1.1652  430.502   4.8332  430.279   6.8246  430.727   6.8459  207.352   1.6457  207.460   1.6499 -0.1075592 2.330341 
1 1 1    9   18   27 o   41.892   1.4631   17.672   1.2173   18.647   1.6569   16.529   1.7946   43.158   1.9195   40.626   2.2086 2.532097 2.926201 
1 1 1    9   18   28 o  121.782   0.8949  148.302   2.1788  151.212   3.1352  145.584   3.0300  122.936   1.2751  120.627   1.2560 2.308914 1.789801 
1 1 1    9   18   29 o  223.612   1.2050  500.465   5.3881  504.723   7.6977  496.375   7.5444  224.543   1.7141  222.681   1.6940 1.861938 2.409910 
1 1 1    9   18   30 o   36.519   1.3608   13.361   0.9930   12.637   1.3992   14.096   1.4094   35.521   1.9696   37.518   1.8783 -1.997135 2.721639 
1 1 1    9   18   31 o   28.676   1.6003   8.2362   0.9175   7.9564   1.2803   8.5315   1.3155   28.176   2.2720   29.177   2.2543 -1.001123 3.200611 
1 1 1    9   18   32 o   35.343   1.2833   12.502   0.9066   11.930   1.2664   13.104   1.2986   34.513   1.8347   36.173   1.7949 -1.660789 2.566673 
1 1 1    9   18   33 f   35.864   1.2221   12.870   0.8758   12.140   1.2204   13.645   1.2576   34.815   1.7527   36.912   1.7035 -2.096767 2.444180 
1 1 1    9   18   34 f   99.743   0.8159   99.513   1.6236  100.233   2.3858   98.892   2.2159  100.077   1.1920   99.410   1.1145 0.6668015 1.631867 
1 1 1    9   18   35 o   14.755   2.3987   2.2649   0.7342   1.2384   1.0417   3.2784   1.0350   11.450   3.8478   18.061   2.8653 -6.611017 4.797435 
1 1 1    9   18   36 o   22.532   1.6075   5.0942   0.7244   5.1133   1.0326   5.0757   1.0163   22.573   2.2873   22.491   2.2594 0.8222580E-01 3.215082 
1 1 1    9   18   37 o  120.971   0.7546  146.358   1.8247  149.309   2.6366  143.645   2.5278  122.139   1.0793  119.802   1.0550 2.336891 1.509296 
1 1 1    9   18   38 o   26.098   1.3093   6.8396   0.6825   7.1506   0.9567   6.5174   0.9738   26.705   1.7913   25.490   1.9102 1.214508 2.618698 
1 1 1    9   18   39 o  133.299   0.8066  178.011   2.1458  179.617   2.9475  176.200   3.1299  133.945   1.1002  132.654   1.1797 1.291290 1.613156 
1 1 1    9   18   40 o   31.648   0.9850   10.017   0.6228   10.664   0.9022   9.4280   0.8607   32.622   1.3828   30.673   1.4030 1.949278 1.969924 
1 1 1    9   18   41 o   49.493   0.7116   24.508   0.7038   24.891   1.0198   24.160   0.9725   49.861   1.0226   49.125   0.9898 0.7359924 1.423234 
1 1 1    9   18   42 o   53.998   0.7419   29.194   0.8006   29.331   1.1558   29.068   1.1102   54.118   1.0678   53.877   1.0303 0.2408409 1.483802 
1 1 1    9   18   43 o   27.055   1.1339   7.3906   0.6101   6.7404   0.8832   7.9842   0.8438   25.904   1.7048   28.207   1.4957 -2.303574 2.267900 
1 1 1    9   18   44 o   90.688   0.6576   82.328   1.1891   81.890   1.6176   82.843   1.7539   90.430   0.8944   90.945   0.9642 -0.5145798 1.315171 
1 1 1    9   18   45 o   23.380   1.1197   5.4953   0.5232   5.2592   0.7390   5.7326   0.7408   22.874   1.6154   23.886   1.5508 -1.012192 2.239306 
1 1 1    9   18   46 o   31.629   0.8300   10.043   0.5247   9.8560   0.7524   10.221   0.7320   31.339   1.2004   31.918   1.1467 -0.5793056 1.660064 
1 1 1    9   18   47 o   9.8436   1.9386   1.0263   0.3961   0.9146   0.5998   1.1127   0.5275   9.4346   2.8993   10.253   2.5743 -0.8179560 3.877229 
1 1 1    9   18   48 o   5.9367   1.6441   0.1309   0.3138   0.4503   0.4130  -0.3049   0.4825   6.9872   2.4201   4.8862   2.2261 2.100998 3.288248 
1 1 1    9   18   49 o   14.217   1.0990   1.9868   0.3014   1.8492   0.3739   2.2422   0.5094   13.547   1.3799   14.887   1.7109 -1.339945 2.198037 
1 1 1    9   18   50 o   33.133   0.4904   11.173   0.3158   11.814   0.4086   10.222   0.4978   34.341   0.5950   31.925   0.7796 2.416464 0.9807221 
1 1 1    9   18   51 o   19.162   0.6550   3.6940   0.2271   3.6992   0.2692   3.6810   0.4232   19.206   0.7008   19.118   1.1069 0.8782196E-01 1.310063 
1 1 1    9   18   52 o   25.378   0.4186   6.5778   0.2054   6.9909   0.2639   5.9436   0.3270   26.417   0.4996   24.340   0.6718 2.076496 0.8371879 
1 1 1    9   18   53 o   32.004   0.3067   10.353   0.1926   10.796   0.2522   9.7353   0.2982   32.836   0.3840   31.172   0.4783 1.664749 0.6134209 
1 1 1    9   18   54 o   31.626   0.2480   10.090   0.1501   10.283   0.1879   9.7502   0.2497   32.053   0.2932   31.200   0.4001 0.8522034 0.4960211 
1 1 1    9   18   55 o   11.423   0.4870   1.2575   0.0972   1.2031   0.1117   1.4275   0.1974   10.951   0.5099   11.896   0.8297 -0.9452515 0.9739010 
1 1 1    9   18   56 o   27.711   0.3005   7.7047   0.1414   7.7097   0.1618   7.6887   0.2908   27.749   0.2916   27.672   0.5255 0.7661057E-01 0.6009759 
1 1 1    9   18   57 o   16.795   0.4923   2.8553   0.1620   2.7927   0.2545   2.8981   0.2101   16.625   0.7654   16.966   0.6192 -0.3412189 0.9845086 
1 1 1    9   18   58 o   16.629   0.4596   2.7441   0.1372   2.8947   0.2625   2.6874   0.1610   16.907   0.7763   16.352   0.4922 0.5549030 0.9191970 
1 1 1    9   18   59 o   10.523   0.6259   1.1352   0.1311   1.0873   0.1927   1.1764   0.1788   10.303   0.9352   10.743   0.8321 -0.4406261 1.251800 
1 1 1    9   18   60 o   4.3816   1.0624   0.1807   0.1250   0.0097   0.1920   0.3065   0.1647   3.5040   1.5096   5.2592   1.4952 -1.755209 2.124743 
1 1 1    9   18   61 o   11.315   0.3366   1.2780   0.0689   1.3270   0.1296   1.2587   0.0814   11.442   0.5665   11.188   0.3638 0.2545052 0.6732541 
1 1 1    9   18   62 o   6.7349   0.5810   0.4687   0.0781   0.4801   0.1141   0.4587   0.1073   6.8073   0.8378   6.6626   0.8052 0.1446462 1.161967 
1 1 1    9   18   63 o   15.135   0.4564   2.3553   0.1366   2.3960   0.1812   2.3017   0.2079   15.317   0.5916   14.953   0.6952 0.3634300 0.9128025 
1 1 1    9   18   64 o   3.8003   1.0694   0.1202   0.1220   0.0806   0.1636   0.1697   0.1829   3.4969   1.4437   4.1037   1.5779 -0.6067088 2.138749 
1 1 1    9   18   65 o   5.6735   0.9834   0.3895   0.1103   0.3637   0.1475   0.4223   0.1662   5.4834   1.3520   5.8635   1.4284 -0.3801136 1.966776 
1 1 1    9   18   66 o   8.0673   0.6179   0.7011   0.0990   0.6152   0.1315   0.8137   0.1505   7.5023   0.8763   8.6323   0.8716 -1.130020 1.235900 
1 1 1    9   18   67 f   4.0705   0.9602   0.2053   0.0923   0.1677   0.1260   0.2489   0.1355   3.7362   1.3323   4.4048   1.3832 -0.6685526 1.920471 
1 1 1    9   18   68 o   7.6336   0.5308   0.6246   0.0809   0.6658   0.1139   0.5827   0.1148   7.9080   0.7200   7.3591   0.7801 0.5488677 1.061610 
1 1 1    9   18   69 o   2.3817   0.7493  -0.0476   0.0777   0.0603   0.1098  -0.1556   0.1099   2.8712   1.1837   1.8922   0.9192 0.9789435 1.498659 
1 1 1    9   18   70 o   3.6084   0.8397   0.1526   0.0707   0.1855   0.1037   0.1241   0.0966   3.9059   1.2068   3.3108   1.1681 0.5951493 1.679473 
1 1 1    9   18   71 o   4.0537   0.7306   0.1903   0.0617   0.2680   0.0902   0.1219   0.0846   4.8406   0.9659   3.2667   1.0964 1.573869 1.461220 
1 1 1    9   18   72 o   2.6392   0.7371   0.0573   0.0580   0.0743   0.0782   0.0366   0.0865   2.7650   1.0406   2.5134   1.0442 0.2516143 1.474190 
1 1 1    9   18   73 o   2.3288   0.6555   0.0092   0.0519  -0.0642   0.0707   0.0945   0.0763   1.7011   0.8002   2.9565   1.0385 -1.255356 1.311059 
1 1 1    9   18   74 o   4.1366   0.5230   0.1866   0.0418   0.1464   0.0585   0.2284   0.0597   3.6119   0.8270   4.6614   0.6402 -1.049465 1.045910 
1 1 1    9   19    0 o   78.914   2.1400   62.574   4.7613   62.574   4.7613   62.574   4.7613   78.914   3.0264   78.914   3.0264 0.000000 0.000000 
1 1 1    9   19    1 o   92.275   2.1110   84.635   3.8767   90.921   5.8439   79.694   5.1808   95.312   3.0657   89.238   2.9028 6.074104 4.221916 
1 1 1    9   19    2 o  221.669   1.5038  491.398   6.6641  497.400   9.5848  485.781   9.2718  222.978   2.1493  220.360   2.1038 2.617676 3.007548 
1 1 1    9   19    3 o  173.764   1.4807  302.121   5.1123  302.593   6.8531  301.529   7.6765  173.921   1.9702  173.607   2.2109 0.3141327 2.961361 
1 1 1    9   19    4 o  235.751   1.7253  555.711   8.0669  553.151   10.726  559.045   12.241  235.134   2.2807  236.367   2.5893 -1.232788 3.450572 
1 1 1    9   19    5 o  332.295   1.9873  1105.34   13.201  1094.11   18.914  1116.01   18.432  330.644   2.8602  333.946   2.7598 -3.302277 3.974543 
1 1 1    9   19    6 o  163.883   1.3975  268.682   4.5801  268.380   6.5288  268.974   6.4268  163.792   1.9930  163.974   1.9597 -0.1823578 2.795094 
1 1 1    9   19    7 o  235.847   1.5181  556.258   7.1563  550.405   9.9201  562.608   10.334  234.555   2.1147  237.138   2.1788 -2.582748 3.036293 
1 1 1    9   19    8 o  179.306   1.5961  320.418   5.5350  316.832   6.9693  326.546   9.1089  177.963   1.9581  180.648   2.5212 -2.684738 3.192237 
1 1 1    9   19    9 o  127.375   1.6154  164.081   3.9255  168.394   4.9029  156.378   6.5519  129.743   1.8895  125.007   2.6206 4.735474 3.230751 
1 1 1    9   19   10 o  195.785   1.3209  382.093   5.1225  373.992   6.7565  393.045   7.8556  193.358   1.7472  198.212   1.9816 -4.854919 2.641836 
1 1 1    9   19   11 o  111.043   1.2068  123.371   2.6795  126.098   3.7827  120.624   3.7961  112.276   1.6846  109.811   1.7285 2.464485 2.413594 
1 1 1    9   19   12 o   94.957   1.3428   90.112   2.5398   91.213   3.7765   89.203   3.4320   95.484   1.9775   94.429   1.8172 1.054161 2.685692 
1 1 1    9   19   13 o  216.664   1.5833  470.101   6.8225  473.373   9.1935  466.091   10.178  217.511   2.1133  215.817   2.3581 1.694122 3.166509 
1 1 1    9   19   14 o  235.389   1.4684  553.134   6.8612  544.394   9.1258  564.500   10.406  233.263   1.9561  237.516   2.1906 -4.252945 2.936884 
1 1 1    9   19   15 o  146.803   1.0997  215.585   3.2286  216.039   4.5741  215.133   4.5579  146.957   1.5563  146.649   1.5540 0.3085175 2.199311 
1 1 1    9   19   16 o   99.255   1.1111   98.513   2.2049   97.195   3.0677   99.922   3.1712   98.569   1.5561   99.942   1.5865 -1.372597 2.222296 
1 1 1    9   19   17 o  123.387   1.1007  152.302   2.7157  152.258   3.8046  152.348   3.8776  123.369   1.5419  123.405   1.5711 -0.3542328E-01 2.201353 
1 1 1    9   19   18 o  195.024   1.1773  380.331   4.5903  387.487   6.5999  373.626   6.3886  196.799   1.6768  193.249   1.6530 3.550613 2.354561 
1 1 1    9   19   19 o   68.427   1.2386   46.860   1.6945   48.215   2.3952   45.502   2.3977   69.418   1.7252   67.436   1.7777 1.981987 2.477222 
1 1 1    9   19   20 o   74.172   1.2194   55.410   1.7932   51.795   2.6655   58.400   2.4236   71.943   1.8525   76.400   1.5861 -4.456726 2.438767 
1 1 1    9   19   21 o  116.821   0.9925  136.542   2.3184  137.021   3.2504  136.044   3.3076  117.030   1.3887  116.611   1.4182 0.4190674 1.984921 
1 1 1    9   19   22 o   59.766   1.2663   35.517   1.5083   38.626   2.2509   32.983   2.0319   62.124   1.8116   57.408   1.7697 4.715809 2.532559 
1 1 1    9   19   23 o  111.455   0.9907  124.334   2.1986  124.771   2.9758  123.808   3.2626  111.674   1.3323  111.237   1.4665 0.4371567 1.981363 
1 1 1    9   19   24 o   94.611   0.9558   89.582   1.8078   90.338   2.5236   88.786   2.5908   95.022   1.3279   94.200   1.3752 0.8216019 1.911663 
1 1 1    9   19   25 o   84.597   1.1764   70.980   1.9525   68.456   2.5072   74.872   3.1126   82.709   1.5157   86.485   1.7995 -3.776428 2.352737 
1 1 1    9   19   26 o   45.084   1.2993   20.337   1.1711   19.938   1.6294   20.763   1.6844   44.628   1.8255   45.541   1.8494 -0.9133949 2.598593 
1 1 1    9   19   27 o  142.716   0.9496  203.811   2.7080  203.788   3.9109  203.833   3.7534  142.706   1.3703  142.725   1.3149 -0.1972961E-01 1.899104 
1 1 1    9   19   28 o   21.983   2.2329   4.8544   0.9809   4.9412   1.3687   4.7628   1.4066   22.187   3.0846   21.778   3.2292 0.4082832 4.465742 
1 1 1    9   19   29 o   74.000   0.8662   54.790   1.2819   54.425   1.7962   55.168   1.8300   73.750   1.2177   74.251   1.2323 -0.5009384 1.732467 
1 1 1    9   19   30 o   55.596   0.9599   30.931   1.0673   30.636   1.4995   31.235   1.5194   55.326   1.3551   55.865   1.3599 -0.5383873 1.919833 
1 1 1    9   19   31 o   30.631   1.4177   9.4196   0.8668   9.8343   1.2070   8.9782   1.2455   31.331   1.9263   29.932   2.0806 1.399401 2.835352 
1 1 1    9   19   32 o   95.705   0.7692   91.655   1.4723   92.005   2.0821   91.304   2.0821   95.888   1.0857   95.522   1.0899 0.3663788 1.538349 
1 1 1    9   19   33 o   21.828   1.7962   4.7790   0.7832   4.4651   1.0919   5.1116   1.1241   21.088   2.5890   22.567   2.4905 -1.478628 3.592422 
1 1 1    9   19   34 o   54.458   0.8353   29.662   0.9094   28.572   1.2681   30.816   1.3049   53.428   1.1867   55.487   1.1758 -2.059242 1.670584 
1 1 1    9   19   35 o   86.149   0.8282   74.317   1.4264   72.744   2.0299   75.851   2.0049   85.247   1.1906   87.051   1.1516 -1.804634 1.656390 
1 1 1    9   19   36 o   61.623   0.7679   38.028   0.9409   37.834   1.4062   38.186   1.2662   61.477   1.1437   61.769   1.0249 -0.2917442 1.535703 
1 1 1    9   19   37 o   54.243   0.7367   29.443   0.7990   29.797   1.1455   29.108   1.1150   54.560   1.0498   53.926   1.0339 0.6341438 1.473381 
1 1 1    9   19   38 o   68.417   0.7141   46.859   0.9747   46.898   1.3325   46.815   1.4295   68.449   0.9734   68.384   1.0452 0.6566620E-01 1.428247 
1 1 1    9   19   39 o  100.338   0.7344  100.779   1.4735  103.101   2.0986   98.521   2.0695  101.478   1.0340   99.197   1.0431 2.280891 1.468753 
1 1 1    9   19   40 o   35.324   0.9454   12.535   0.6649   12.158   0.9793   12.858   0.9057   34.826   1.4061   35.823   1.2641 -0.9970016 1.890780 
1 1 1    9   19   41 o   56.143   0.6600   31.512   0.7387   32.131   1.0940   30.993   1.0016   56.646   0.9656   55.640   0.9000 1.006783 1.320022 
1 1 1    9   19   42 o   33.064   0.8802   11.031   0.5780   10.172   0.8474   11.778   0.7904   31.848   1.3303   34.281   1.1529 -2.433502 1.760358 
1 1 1    9   19   43 o   30.580   0.9012   9.3817   0.5497   9.3343   0.8064   9.4228   0.7513   30.504   1.3218   30.655   1.2255 -0.1510487 1.802458 
1 1 1    9   19   44 o   97.975   0.6247   96.147   1.2237   96.295   1.7564   96.008   1.7058   98.046   0.8957   97.905   0.8712 0.1414642 1.249483 
1 1 1    9   19   45 o   23.225   0.9883   5.3524   0.4561   6.1981   0.6900   4.6963   0.6078   24.834   1.3893   21.616   1.4059 3.218206 1.976524 
1 1 1    9   19   46 o   33.568   0.6992   11.314   0.4658   11.188   0.7018   11.414   0.6228   33.394   1.0507   33.742   0.9228 -0.3471336 1.398434 
1 1 1    9   19   47 o   48.334   0.5613   23.296   0.5372   24.194   0.8266   22.640   0.7068   49.130   0.8413   47.537   0.7434 1.592564 1.122683 
1 1 1    9   19   48 o   43.329   0.5215   18.816   0.4519   18.929   0.6423   18.705   0.6360   43.457   0.7390   43.200   0.7361 0.2574768 1.043036 
1 1 1    9   19   49 o   6.8930   1.8241   0.3773   0.3415   0.4657   0.4646   0.2733   0.5037   7.1858   2.5590   6.6002   2.6003 0.5856061 3.648264 
1 1 1    9   19   50 o   22.625   0.5497   5.1425   0.2394   5.1565   0.3006   5.1182   0.3960   22.678   0.6628   22.571   0.8771 0.1066647 1.099365 
1 1 1    9   19   51 o   21.008   0.5726   4.5472   0.2278   4.8204   0.2851   4.0646   0.3788   21.921   0.6502   20.095   0.9426 1.826200 1.145110 
1 1 1    9   19   52 o   6.3653   1.4138   0.4256   0.2041   0.5165   0.2567   0.2692   0.3367   6.9605   1.8226   5.7701   2.1619 1.190328 2.827608 
1 1 1    9   19   53 o   6.6888   1.2167   0.4958   0.1771   0.7149   0.2354   0.2102   0.2688   8.2426   1.4819   5.1350   1.9300 3.107640 2.433309 
1 1 1    9   19   54 o   15.287   0.4853   2.4240   0.1397   2.5924   0.1742   2.1214   0.2336   16.070   0.5421   14.504   0.8052 1.565829 0.9706481 
1 1 1    9   19   55 o   5.5619   1.1451   0.3295   0.1341   0.3413   0.1747   0.3127   0.2090   5.6474   1.5151   5.4763   1.7174 0.1710415 2.290206 
1 1 1    9   19   56 o   17.924   0.2521   3.3058   0.0794   3.4060   0.0931   3.0390   0.1519   18.445   0.2523   17.403   0.4365 1.041803 0.5042031 
1 1 1    9   19   57 o   23.616   0.1475   5.5210   0.0674   5.8184   0.1118   5.3512   0.0844   24.108   0.2318   23.124   0.1826 0.9831982 0.2950740 
1 1 1    9   19   58 o   15.573   0.4969   2.5438   0.1464   2.1669   0.2400   2.7670   0.1847   14.583   0.8228   16.562   0.5576 -1.979458 0.9938951 
1 1 1    9   19   59 o   4.9635   1.1373   0.2668   0.1290   0.2457   0.1937   0.2836   0.1730   4.8461   1.6592   5.0809   1.5561 -0.2347493 2.274693 
1 1 1    9   19   60 o   5.2024   1.0430   0.2947   0.1158   0.4044   0.1741   0.2077   0.1552   5.9831   1.4648   4.4216   1.4850 1.561518 2.085902 
1 1 1    9   19   61 o   4.7022   1.0226   0.2467   0.1052   0.2785   0.1566   0.2205   0.1420   4.9460   1.4737   4.4583   1.4181 0.4877424 2.045213 
1 1 1    9   19   62 o   14.782   0.1785   2.2090   0.0524   1.9549   0.0754   2.4459   0.0728   13.951   0.2703   15.614   0.2332 -1.662560 0.3569878 
1 1 1    9   19   63 o   14.834   0.3412   2.3988   0.0611   2.4447   0.0649   2.0350   0.1827   15.612   0.2078   14.056   0.6499 1.556053 0.6823576 
1 1 1    9   19   64 o   3.8982   1.0339   0.1412   0.1149   0.0373   0.1544   0.2699   0.1719   3.1419   1.3537   4.6546   1.5631 -1.512726 2.067801 
1 1 1    9   19   65 o   7.4099   0.6942   0.6051   0.1023   0.5383   0.1368   0.6899   0.1541   6.9487   0.9842   7.8711   0.9791 -0.9224043 1.388306 
1 1 1    9   19   66 o   8.4277   0.5581   0.7738   0.0928   0.8545   0.1265   0.6798   0.1365   8.9703   0.7049   7.8851   0.8655 1.085274 1.116172 
1 1 1    9   19   67 o   9.4687   0.4526   0.9438   0.0854   0.9217   0.1251   0.9631   0.1169   9.3429   0.6695   9.5944   0.6091 -0.2514524 0.9051290 
1 1 1    9   19   68 o   7.2138   0.5185   0.5556   0.0747   0.5698   0.1047   0.5409   0.1068   7.3187   0.7151   7.1089   0.7509 0.2098389 1.036934 
1 1 1    9   19   69 o   3.7098   0.8322   0.1648   0.0695   0.1776   0.0980   0.1519   0.0985   3.8390   1.1703   3.5807   1.1834 0.2583411 1.664363 
1 1 1    9   19   70 o   2.7023   0.7697   0.0386   0.0672   0.1126   0.1001  -0.0220   0.0906   3.2194   1.1837   2.1852   0.9842 1.034282 1.539458 
1 1 1    9   19   71 o   3.5911   0.7764   0.1522   0.0609   0.1467   0.0870   0.1575   0.0853   3.5300   1.1085   3.6522   1.0873 -0.1221702 1.552727 
1 1 1    9   19   72 o   2.2372   0.6665  -0.0135   0.0574  -0.1046   0.0821   0.0738   0.0804   1.7012   0.8189   2.7731   1.0519 -1.071866 1.333091 
1 1 1    9   19   73 o   3.3435   0.7039   0.1295   0.0525   0.1661   0.0719   0.0877   0.0769   3.7970   0.9490   2.8900   1.0398 0.9070146 1.407813 
1 1 1    9   20    0 o   73.761   1.7627   54.612   3.6682   54.612   3.6682   54.612   3.6682   73.761   2.4928   73.761   2.4928 0.000000 0.000000 
1 1 1    9   20    1 o  131.375   1.4681  172.628   3.8241  173.042   5.8050  172.311   5.0829  131.510   2.2071  131.240   1.9365 0.2700348 2.936177 
1 1 1    9   20    2 o   50.233   2.1544   25.273   2.1629   25.656   3.0153   24.867   3.1042   50.627   2.9780   49.840   3.1142 0.7868309 4.308853 
1 1 1    9   20    3 o  131.736   1.2505  173.438   3.2897  170.754   4.5136  176.480   4.8048  130.651   1.7274  132.821   1.8087 -2.170151 2.501060 
1 1 1    9   20    4 o  203.575   1.5106  414.351   6.1364  410.443   8.3807  418.868   9.0096  202.544   2.0689  204.606   2.2017 -2.061417 3.021203 
1 1 1    9   20    5 o  225.435   1.4629  508.465   6.5956  508.690   9.3779  508.245   9.2782  225.484   2.0795  225.387   2.0583 0.9732056E-01 2.925898 
1 1 1    9   20    6 f  153.270   1.2751  234.995   3.9084  236.361   5.5604  233.660   5.4949  153.710   1.8087  152.830   1.7977 0.8802185 2.550148 
1 1 1    9   20    7 o  106.231   1.2766  112.912   2.7112  117.041   3.8443  108.827   3.8242  108.164   1.7771  104.298   1.8333 3.865494 2.553202 
1 1 1    9   20    8 o   82.777   1.4815   68.306   2.4438   65.768   3.2948   71.409   3.6436   81.076   2.0319   84.478   2.1565 -3.402603 2.962982 
1 1 1    9   20    9 o  131.334   1.3241  171.675   3.3906  168.655   4.3181  176.531   5.4752  129.843   1.6628  132.826   2.0610 -2.983566 2.648195 
1 1 1    9   20   10 o  197.847   1.4067  391.674   5.5651  392.609   7.8003  390.704   7.9421  198.088   1.9689  197.605   2.0096 0.4832001 2.813360 
1 1 1    9   20   11 o   53.196   1.7945   28.365   1.9027   28.837   2.5977   27.820   2.7948   53.676   2.4198   52.717   2.6507 0.9596977 3.589098 
1 1 1    9   20   12 o  171.469   1.1777  294.157   4.0387  296.164   5.6995  292.133   5.7236  172.057   1.6563  170.882   1.6747 1.175674 2.355418 
1 1 1    9   20   13 o   75.912   1.2894   57.466   1.9534   54.848   2.6588   60.536   2.8795   74.040   1.7955   77.783   1.8509 -3.743279 2.578734 
1 1 1    9   20   14 o  108.419   1.0533  117.499   2.2830  114.440   3.1726  120.785   3.2878  106.956   1.4831  109.881   1.4960 -2.925034 2.106601 
1 1 1    9   20   15 o   90.939   1.0931   82.737   1.9881   82.977   2.8021   82.495   2.8212   91.072   1.5384   90.807   1.5534 0.2654953 2.186286 
1 1 1    9   20   16 o  114.376   1.0128  130.846   2.3167  132.953   3.3029  128.805   3.2503  115.282   1.4325  113.469   1.4322 1.812767 2.025666 
1 1 1    9   20   17 o   23.644   2.9744   5.6886   1.3736   5.1058   1.8951   6.3337   1.9938   22.163   4.4321   25.125   3.9678 -2.962193 5.948731 
1 1 1    9   20   18 o  112.270   0.9980  126.104   2.2408  127.496   3.1727  124.719   3.1654  112.888   1.4052  111.651   1.4175 1.236710 1.995997 
1 1 1    9   20   19 o   61.314   1.2243   37.579   1.4986   34.508   2.0833   40.873   2.1573   58.720   1.7740   63.909   1.6878 -5.188660 2.448575 
1 1 1    9   20   20 f  236.151   1.3241  558.128   6.2445  559.573   9.0880  556.836   8.5947  236.434   1.9219  235.867   1.8219 0.5669861 2.648221 
1 1 1    9   20   21 o  113.439   0.9439  128.742   2.1415  129.725   3.0442  127.778   3.0132  113.868   1.3367  113.010   1.3331 0.8573837 1.887872 
1 1 1    9   20   22 o  123.975   0.9323  153.738   2.3113  156.264   3.3025  151.312   3.2359  124.973   1.3213  122.977   1.3156 1.995735 1.864593 
1 1 1    9   20   23 o   63.201   1.1257   40.011   1.4130   40.280   1.8930   39.673   2.1232   63.444   1.4919   62.958   1.6862 0.4860535 2.251435 
1 1 1    9   20   24 o  109.477   0.8884  119.888   1.9448  118.495   2.7192  121.346   2.7826  108.826   1.2493  110.127   1.2633 -1.300644 1.776751 
1 1 1    9   20   25 o  167.834   1.0525  281.765   3.5185  280.258   4.7583  283.583   5.2262  167.345   1.4217  168.323   1.5524 -0.9776611 2.105073 
1 1 1    9   20   26 o   97.828   0.8563   95.765   1.6754   96.182   2.3595   95.341   2.3792   98.043   1.2033   97.613   1.2187 0.4300385 1.712659 
1 1 1    9   20   27 o   81.080   0.9148   65.782   1.4833   65.444   2.0780   66.133   2.1179   80.868   1.2848   81.292   1.3026 -0.4236298 1.829657 
1 1 1    9   20   28 o  127.168   0.8611  161.814   2.1899  163.379   3.1138  160.282   3.0805  127.776   1.2185  126.559   1.2170 1.216782 1.722155 
1 1 1    9   20   29 o   43.554   1.1115   19.012   0.9672   19.903   1.3620   18.105   1.3736   44.587   1.5274   42.522   1.6152 2.064987 2.223003 
1 1 1    9   20   30 o   17.253   2.4736   3.1076   0.8244   3.2062   1.1493   3.0031   1.1834   17.559   3.3936   16.947   3.5999 0.6125278 4.947294 
1 1 1    9   20   31 o   81.056   0.7685   65.734   1.2456   65.152   1.7410   66.344   1.7827   80.689   1.0788   81.423   1.0947 -0.7337570 1.536989 
1 1 1    9   20   32 f   20.621   1.8554   4.2709   0.7651   4.2596   1.0726   4.2826   1.0917   20.594   2.6041   20.648   2.6436 -0.5418968E-01 3.710777 
1 1 1    9   20   33 o   41.858   0.9667   17.554   0.8087   18.276   1.1421   16.827   1.1453   42.724   1.3367   40.993   1.3969 1.730911 1.933419 
1 1 1    9   20   34 o   72.462   0.7421   52.526   1.0751   51.342   1.5003   53.776   1.5415   71.623   1.0474   73.301   1.0515 -1.677818 1.484119 
1 1 1    9   20   35 o   54.881   0.8659   30.091   0.9441   30.722   1.4265   29.600   1.2593   55.387   1.2878   54.374   1.1580 1.012913 1.731868 
1 1 1    9   20   36 o   23.091   1.5029   5.3380   0.6929   5.7540   1.0119   4.9707   0.9508   23.936   2.1137   22.246   2.1371 1.689800 3.005828 
1 1 1    9   20   37 o   11.143   2.2400   1.0822   0.6379  -0.2087   0.9100   2.3289   0.8943   7.3767   3.2323   14.909   3.1019 -7.532745 4.479933 
1 1 1    9   20   38 o   23.548   1.3965   5.6075   0.6533   5.0652   0.9472   6.0994   0.9022   22.447   2.1099   24.648   1.8302 -2.201160 2.793075 
1 1 1    9   20   39 o   31.373   1.0346   9.8927   0.6477   9.3897   0.9318   10.363   0.9009   30.596   1.5227   32.150   1.4011 -1.554052 2.069237 
1 1 1    9   20   40 o   78.849   0.6484   62.241   1.0219   62.564   1.4733   61.941   1.4185   79.044   0.9320   78.653   0.9017 0.3913879 1.296796 
1 1 1    9   20   41 o   21.587   1.2515   4.7125   0.5356   4.4445   0.7985   4.9316   0.7222   21.017   1.8997   22.157   1.6298 -1.139761 2.502980 
1 1 1    9   20   42 o   73.286   0.5643   53.772   0.8268   53.864   1.1879   53.686   1.1514   73.346   0.8098   73.227   0.7862 0.1183853 1.128686 
1 1 1    9   20   43 o   27.123   0.8539   7.3278   0.4614   8.0481   0.6896   6.7438   0.6210   28.320   1.2175   25.926   1.1976 2.394760 1.707770 
1 1 1    9   20   44 o   54.344   0.5276   29.567   0.5726   29.788   0.8340   29.369   0.7874   54.535   0.7647   54.154   0.7270 0.3806419 1.055122 
1 1 1    9   20   45 o   37.085   0.6421   13.814   0.4664   13.657   0.7360   13.919   0.6030   36.899   0.9973   37.271   0.8089 -0.3723183 1.284134 
1 1 1    9   20   46 o   18.376   1.0820   3.3922   0.3888   3.4658   0.6213   3.3447   0.4985   18.524   1.6772   18.228   1.3675 0.2959824 2.164036 
1 1 1    9   20   47 f   49.779   0.4646   24.842   0.4622   24.304   0.6607   25.358   0.6469   49.249   0.6707   50.310   0.6430 -1.060814 0.9291360 
1 1 1    9   20   48 f   11.354   1.5266   1.3496   0.3388   1.4427   0.4690   1.2480   0.4899   11.890   1.9724   10.818   2.3306 1.071965 3.053226 
1 1 1    9   20   49 f   17.819   0.9126   3.2292   0.3220   3.3811   0.4327   3.0407   0.4821   18.306   1.1820   17.331   1.3908 0.9751682 1.825202 
1 1 1    9   20   50 o   21.358   0.6483   4.5892   0.2762   4.1452   0.3852   5.0589   0.3962   20.290   0.9492   22.425   0.8834 -2.135099 1.296695 
1 1 1    9   20   51 o   30.147   0.4682   9.1239   0.2821   9.1292   0.4061   9.1189   0.3923   30.154   0.6733   30.141   0.6508 0.1309204E-01 0.9364148 
1 1 1    9   20   52 o   13.753   0.6195   1.8740   0.1647   1.7847   0.2056   2.0337   0.2750   13.317   0.7719   14.189   0.9691 -0.8724689 1.238961 
1 1 1    9   20   53 o   6.1805   1.3307   0.3850   0.1753   0.3172   0.2211   0.4996   0.2874   5.5483   1.7699   6.8127   1.9875 -1.264487 2.661334 
1 1 1    9   20   54 o   5.0495   1.3012   0.1873   0.1670   0.0952   0.2059   0.3641   0.2852   4.1160   1.6488   5.9830   2.0134 -1.866969 2.602340 
1 1 1    9   20   55 o   22.301   0.2612   5.1127   0.1064   5.3135   0.1282   4.6684   0.1907   23.035   0.2783   21.568   0.4421 1.466864 0.5224257 
1 1 1    9   20   56 o   8.8079   0.6474   0.8000   0.1090   0.8266   0.1369   0.7539   0.1802   9.0355   0.7575   8.5803   1.0501 0.4552135 1.294799 
1 1 1    9   20   57 o   19.173   0.2102   3.7217   0.0775   3.8239   0.0978   3.5492   0.1270   19.537   0.2503   18.809   0.3377 0.7288132 0.4203817 
1 1 1    9   20   58 o   6.7638   0.6024   0.4465   0.0788   0.3871   0.0974   0.5589   0.1339   6.1555   0.7914   7.3722   0.9084 -1.216665 1.204760 
1 1 1    9   20   59 o   8.1736   0.3915   0.6193   0.0412   0.6028   0.0436   0.7558   0.1256   7.7508   0.2815   8.5965   0.7305 -0.8457289 0.7829099 
1 1 1    9   20   60 o   12.608   0.3891   1.6120   0.0916   1.6208   0.1616   1.6078   0.1112   12.599   0.6414   12.617   0.4408 -0.1861954E-01 0.7782895 
1 1 1    9   20   61 o   3.2264   0.9235   0.0511   0.0984  -0.0493   0.1471   0.1323   0.1323   2.7646   1.2492   3.6882   1.3604 -0.9236178 1.846938 
1 1 1    9   20   62 o   11.348   0.1985   1.3034   0.0444   1.2415   0.0680   1.3494   0.0586   11.105   0.3062   11.590   0.2528 -0.4850512 0.3970706 
1 1 1    9   20   63 o   8.2558   0.5915   0.8284   0.0487   0.8490   0.0509   0.6021   0.1686   9.1822   0.2772   7.3293   1.1500 1.852841 1.182925 
1 1 1    9   20   64 o   2.7590   0.8894  -0.0382   0.1084  -0.0751   0.1463   0.0067   0.1614   2.5396   1.1830   2.9784   1.3285 -0.4387879 1.778849 
1 1 1    9   20   65 o   2.4493   0.8096  -0.0875   0.0990  -0.1333   0.1358  -0.0356   0.1447   2.2385   1.0716   2.6600   1.2138 -0.4215860 1.619130 
1 1 1    9   20   66 o   6.2490   0.7274   0.4466   0.0887   0.4208   0.1269   0.4711   0.1239   5.9927   1.0996   6.5052   0.9526 -0.5125356 1.454861 
1 1 1    9   20   67 o   3.9844   0.8799   0.1900   0.0815   0.2681   0.1175   0.1175   0.1132   4.6617   1.2386   3.3071   1.2501 1.354647 1.759767 
1 1 1    9   20   68 o   4.1284   0.8541   0.2071   0.0766   0.2593   0.1097   0.1576   0.1069   4.6205   1.1825   3.6364   1.2327 0.9841430 1.708160 
1 1 1    9   20   69 o   6.2961   0.5545   0.4201   0.0692   0.4771   0.1072   0.3795   0.0905   6.6426   0.8072   5.9496   0.7606 0.6930013 1.109072 
1 1 1    9   20   70 o   3.1568   0.8205   0.1028   0.0693   0.0655   0.0956   0.1441   0.1006   2.8070   1.1237   3.5067   1.1959 -0.6996670 1.640996 
1 1 1    9   20   71 o   2.4663   0.7463   0.0191   0.0659   0.0413   0.0937  -0.0027   0.0927   2.6130   1.0865   2.3196   1.0234 0.2934129 1.492574 
1 1 1    9   20   72 o   3.6682   0.7319   0.1556   0.0558   0.1378   0.0743   0.1785   0.0844   3.4459   1.0126   3.8904   1.0571 -0.4444621 1.463818 
1 1 1    9   21    0 o  138.268   1.0971  191.286   4.2893  191.286   4.2893  191.286   4.2893  138.268   1.5515  138.268   1.5515 0.000000 0.000000 
1 1 1    9   21    1 o   85.250   1.2778   72.713   2.1786   73.205   3.0789   72.219   3.0831   85.539   1.7997   84.960   1.8144 0.5782242 2.555615 
1 1 1    9   21    2 o  115.102   1.1113  132.486   2.5574  130.845   3.5599  134.237   3.6764  114.366   1.5564  115.838   1.5868 -1.472145 2.222698 
1 1 1    9   21    3 o  144.454   1.0963  208.732   3.1670  207.366   4.4508  210.132   4.5074  143.975   1.5457  144.932   1.5550 -0.9569092 2.192534 
1 1 1    9   21    4 o   59.874   1.6213   35.853   1.9407   37.106   2.7869   34.673   2.7042   60.889   2.2885   58.860   2.2972 2.029690 3.242574 
1 1 1    9   21    5 o  180.756   1.3171  327.006   4.7513  328.461   6.5185  325.357   6.9401  181.188   1.7988  180.323   1.9244 0.8647156 2.634175 
1 1 1    9   21    6 o  128.253   1.1178  164.541   2.8671  163.107   4.0293  166.012   4.0805  127.688   1.5778  128.819   1.5838 -1.131821 2.235609 
1 1 1    9   21    7 o  151.294   1.1155  228.826   3.3705  231.944   4.9151  226.059   4.6309  152.264   1.6140  150.323   1.5403 1.941101 2.231047 
1 1 1    9   21    8 o  151.618   1.1971  230.354   3.6078  233.411   4.8591  226.597   5.3860  152.745   1.5906  150.490   1.7895 2.254654 2.394191 
1 1 1    9   21    9 o   65.024   1.5196   42.309   1.9758   43.516   2.8114   41.131   2.7775   65.941   2.1317   64.107   2.1663 1.833702 3.039247 
1 1 1    9   21   10 f  160.653   1.2007  258.232   3.8579  257.296   5.4569  259.167   5.4549  160.362   1.7014  160.944   1.6947 -0.5824585 2.401405 
1 1 1    9   21   11 o  178.762   1.2367  319.653   4.4203  323.522   6.3415  315.996   6.1648  179.813   1.7634  177.711   1.7345 2.101990 2.473455 
1 1 1    9   21   12 o  112.106   1.1359  125.725   2.5453  125.209   3.5360  126.281   3.6666  111.868   1.5804  112.344   1.6319 -0.4760361 2.271730 
1 1 1    9   21   13 o  271.435   1.5947  737.583   8.6568  736.238   12.208  738.942   12.277  271.187   2.2509  271.683   2.2595 -0.4963989 3.189306 
1 1 1    9   21   14 o   53.121   1.5258   28.549   1.6030   32.438   2.2247   24.348   2.3118   56.929   1.9539   49.312   2.3441 7.616638 3.051644 
1 1 1    9   21   15 o  121.457   1.0731  147.566   2.6046  146.717   3.6069  148.491   3.7650  121.093   1.4893  121.821   1.5453 -0.7273331 2.146183 
1 1 1    9   21   16 o   60.664   1.4861   36.851   1.8027   37.261   2.5341   36.431   2.5650   61.007   2.0769   60.322   2.1261 0.6846809 2.972133 
1 1 1    9   21   17 o  263.965   1.4681  697.604   7.7505  700.440   10.989  694.796   10.933  264.499   2.0773  263.431   2.0751 1.067444 2.936193 
1 1 1    9   21   18 o   51.418   1.3597   26.535   1.3946   28.131   1.9470   24.853   1.9985   53.012   1.8364   49.824   2.0055 3.188396 2.719308 
1 1 1    9   21   19 o   45.572   1.4016   20.789   1.2773   20.456   1.7923   21.132   1.8208   45.201   1.9826   45.942   1.9816 -0.7409630 2.803132 
1 1 1    9   21   20 o  102.573   0.9418  104.953   1.9261  109.136   2.8594  101.478   2.6061  104.437   1.3690  100.709   1.2939 3.727776 1.883672 
1 1 1    9   21   21 o   89.994   1.2688   81.103   2.2824   80.280   3.2752   81.880   3.1824   89.548   1.8288   90.440   1.7594 -0.8920593 2.537693 
1 1 1    9   21   22 o  113.316   0.9184  128.571   2.0791  126.433   2.9971  130.554   2.8867  112.406   1.3332  114.227   1.2636 -1.821114 1.836845 
1 1 1    9   21   23 o   99.075   0.9197   98.354   1.8152   99.775   2.4700   96.685   2.6765   99.857   1.2368   98.292   1.3615 1.564499 1.839353 
1 1 1    9   21   24 o  110.551   0.8671  122.269   1.9170  120.830   2.6849  123.764   2.7379  109.888   1.2217  111.214   1.2309 -1.325684 1.734249 
1 1 1    9   21   25 o   32.477   1.5692   10.515   1.0158   9.9213   1.3692   11.241   1.5149   31.465   2.1757   33.489   2.2618 -2.024229 3.138375 
1 1 1    9   21   26 o  141.694   0.9006  200.922   2.5520  200.426   3.5928  201.427   3.6257  141.518   1.2694  141.870   1.2778 -0.3522797 1.801149 
1 1 1    9   21   27 o   29.732   1.5308   8.8797   0.9079   9.1770   1.2526   8.5507   1.3177   30.260   2.0697   29.203   2.2561 1.056860 3.061608 
1 1 1    9   21   28 o   42.259   1.1178   17.881   0.9444   17.798   1.3162   17.969   1.3559   42.158   1.5610   42.360   1.6005 -0.2012024 2.235678 
1 1 1    9   21   29 o   81.017   0.8479   65.667   1.3569   65.514   1.7834   65.877   2.0911   80.911   1.1021   81.124   1.2888 -0.2130280 1.695759 
1 1 1    9   21   30 o   95.591   0.7577   91.444   1.4485   91.662   2.0467   91.226   2.0503   95.705   1.0693   95.477   1.0737 0.2280655 1.515318 
1 1 1    9   21   31 o   11.004   2.7892   1.0351   0.7816   1.0097   1.1141   1.0596   1.0969   10.959   3.9567   11.050   3.9323 -0.9103394E-01 5.578448 
1 1 1    9   21   32 o   32.176   1.2641   10.369   0.8124   10.560   1.1832   10.199   1.1175   32.455   1.8229   31.897   1.7517 0.5577335 2.528134 
1 1 1    9   21   33 o   38.015   1.0582   14.478   0.8037   14.500   1.1647   14.459   1.1104   38.041   1.5309   37.990   1.4614 0.5165482E-01 2.116456 
1 1 1    9   21   34 o   89.236   0.7517   79.652   1.3409   81.622   1.9350   77.833   1.8598   90.295   1.0715   88.176   1.0546 2.119148 1.503400 
1 1 1    9   21   35 o   64.409   0.7618   41.532   0.9812   40.881   1.3802   42.198   1.3953   63.899   1.0800   64.920   1.0746 -1.020996 1.523532 
1 1 1    9   21   36 o   20.754   1.6759   4.3183   0.6937   4.5558   1.0292   4.1205   0.9391   21.272   2.4190   20.236   2.3203 1.036327 3.351893 
1 1 1    9   21   37 o   85.573   0.7210   73.353   1.2333   72.126   1.7623   74.531   1.7267   84.869   1.0382   86.276   1.0007 -1.407661 1.441966 
1 1 1    9   21   38 f   18.882   1.4757   3.5877   0.5573   3.6384   0.7931   3.5382   0.7831   19.014   2.0856   18.750   2.0883 0.2637882 2.951450 
1 1 1    9   21   39 o   62.966   0.6147   39.692   0.7741   40.145   1.1029   39.251   1.0868   63.320   0.8709   62.612   0.8679 0.7084846 1.229493 
1 1 1    9   21   40 o   65.319   0.6027   42.663   0.7856   41.857   1.0724   43.597   1.1542   64.656   0.8293   65.982   0.8746 -1.325974 1.205317 
1 1 1    9   21   41 o   18.803   1.2583   3.5594   0.4719   3.5597   0.6932   3.5591   0.6443   18.799   1.8436   18.807   1.7129 -0.7572174E-02 2.516533 
1 1 1    9   21   42 o   10.042   2.0348   1.0590   0.4315   0.9252   0.6325   1.1754   0.5901   9.5370   2.9868   10.546   2.7641 -1.009021 4.069551 
1 1 1    9   21   43 o   21.060   0.9878   4.4578   0.4146   4.4931   0.6138   4.4281   0.5622   21.132   1.4524   20.988   1.3394 0.1439323 1.975697 
1 1 1    9   21   44 o   27.416   0.7470   7.5557   0.4082   7.3740   0.5980   7.7143   0.5587   27.102   1.1032   27.729   1.0074 -0.6271553 1.493903 
1 1 1    9   21   45 o   25.353   0.8123   6.4352   0.4004   6.5730   0.6502   6.3511   0.5082   25.556   1.2722   25.150   1.0102 0.4053669 1.624537 
1 1 1    9   21   46 o   19.003   0.8919   3.6202   0.3374   3.8236   0.5071   3.4588   0.4519   19.474   1.3021   18.531   1.2193 0.9428635 1.783862 
1 1 1    9   21   47 o   21.703   0.7144   4.7233   0.3095   4.9455   0.4555   4.5329   0.4217   22.173   1.0272   21.232   0.9931 0.9408627 1.428796 
1 1 1    9   21   48 o   12.684   1.2035   1.6150   0.3029   1.4134   0.4004   1.8848   0.4632   11.773   1.7004   13.595   1.7036 -1.821754 2.407017 
1 1 1    9   21   49 o   67.036   0.4217   45.067   0.5654   44.850   0.8023   45.282   0.7969   66.874   0.5999   67.197   0.5929 -0.3230972 0.8434551 
1 1 1    9   21   50 o   30.587   0.4427   9.3311   0.2687   9.8408   0.4105   8.9489   0.3555   31.308   0.6556   29.866   0.5951 1.441896 0.8854733 
1 1 1    9   21   51 o   6.7136   1.4282   0.4626   0.2115   0.6300   0.3143   0.3240   0.2860   7.6233   2.0262   5.8039   2.0134 1.819327 2.856448 
1 1 1    9   21   52 o   12.814   0.8473   1.6758   0.2169   1.6261   0.3104   1.7233   0.3033   12.622   1.2297   13.007   1.1660 -0.3847408 1.694615 
1 1 1    9   21   53 o   19.936   0.4893   4.0183   0.1944   3.7677   0.2809   4.2485   0.2692   19.329   0.7267   20.542   0.6553 -1.212360 0.9785587 
1 1 1    9   21   54 o   13.278   0.6738   1.7883   0.1777   1.8360   0.2690   1.7513   0.2367   13.423   1.0019   13.133   0.9011 0.2897339 1.347507 
1 1 1    9   21   55 o   5.1275   1.1814   0.2740   0.1369   0.2785   0.1742   0.2668   0.2216   5.1080   1.5609   5.1471   1.7738 -0.3908157E-01 2.362779 
1 1 1    9   21   56 f   6.7662   0.9159   0.4887   0.1187   0.4422   0.1577   0.5495   0.1804   6.3977   1.2773   7.1348   1.3131 -0.7371154 1.831862 
1 1 1    9   21   57 o   21.413   0.3945   4.6931   0.1549   4.4883   0.2789   4.7845   0.1863   21.023   0.6632   21.803   0.4273 -0.7804451 0.7889542 
1 1 1    9   21   58 o   4.9042   0.9356   0.2683   0.0935   0.2743   0.1244   0.2604   0.1418   4.9764   1.2507   4.8319   1.3918 0.1444383 1.871238 
1 1 1    9   21   59 o   13.615   0.2437   1.8873   0.0561   1.9073   0.0643   1.8233   0.1151   13.791   0.2330   13.439   0.4281 0.3519907 0.4873831 
1 1 1    9   21   60 o   12.720   0.1727   1.6478   0.0424   1.7225   0.0540   1.5281   0.0684   13.107   0.2061   12.333   0.2773 0.7744064 0.3454551 
1 1 1    9   21   61 o   4.2842   0.9213   0.2142   0.0907   0.1259   0.1397   0.2785   0.1193   3.6378   1.3846   4.9307   1.2156 -1.292851 1.842507 
1 1 1    9   21   62 o   10.286   0.4623   1.1991   0.0552   0.9756   0.1690   1.2257   0.0584   9.5374   0.8860   11.036   0.2645 -1.498162 0.9246763 
1 1 1    9   21   63 o   5.2081   0.7787   0.2974   0.0540   0.3395   0.1567   0.2917   0.0575   5.1063   1.4604   5.3098   0.5411 -0.2035389 1.557421 
1 1 1    9   21   64 o   4.3903   0.8656   0.1966   0.0692   0.1553   0.0786   0.3395   0.1463   3.6426   1.0318   5.1381   1.3900 -1.495430 1.731137 
1 1 1    9   21   65 o   3.3793   0.9534   0.1134   0.0975   0.0927   0.1378   0.1342   0.1379   3.2463   1.3301   3.5123   1.3662 -0.2660115 1.906778 
1 1 1    9   21   66 o   3.4456   0.9038   0.0904   0.0929   0.2518   0.1407  -0.0347   0.1238   4.4137   1.4120   2.4775   1.1285 1.936219 1.807562 
1 1 1    9   21   67 o   2.3584   0.7766  -0.0689   0.0890  -0.0757   0.1232  -0.0615   0.1287   2.3027   1.0776   2.4142   1.1187 -0.1114151 1.553283 
1 1 1    9   21   68 o   2.6579   0.8377  -0.0084   0.0913  -0.0483   0.1281   0.0327   0.1301   2.4605   1.1307   2.8553   1.2364 -0.3947394 1.675474 
1 1 1    9   21   69 o   4.0977   0.8122   0.2027   0.0697   0.2286   0.0980   0.1762   0.0992   4.3734   1.1163   3.8219   1.1800 0.5515461 1.624319 
1 1 1    9   21   70 o   4.7596   0.6610   0.2513   0.0614   0.3337   0.0921   0.1853   0.0824   5.5428   0.8305   3.9763   1.0286 1.566500 1.322064 
1 1 1    9   21   71 o   3.8260   0.7357   0.1720   0.0578   0.1691   0.0829   0.1748   0.0806   3.7885   1.0553   3.8634   1.0254 -0.7489920E-01 1.471459 
1 1 1    9   22    0 o  268.315   1.4469  720.354   10.979  720.354   10.979  720.354   10.979  268.315   2.0463  268.315   2.0463 0.000000 0.000000 
1 1 1    9   22    1 o   57.489   1.4243   33.077   1.6376   33.248   2.3141   32.905   2.3179   57.638   2.0074   57.339   2.0212 0.2983780 2.848663 
1 1 1    9   22    2 o  147.092   1.0529  216.442   3.0974  219.418   4.3984  213.515   4.3627  148.095   1.4850  146.089   1.4932 2.006134 2.105889 
1 1 1    9   22    3 o  224.436   1.4239  504.208   6.3853  502.404   9.2279  505.866   8.8447  224.046   2.0594  224.826   1.9670 -0.7790222 2.847831 
1 1 1    9   22    4 o  120.892   1.0701  146.025   2.5751  148.178   3.8451  144.273   3.4674  121.697   1.5798  120.088   1.4437 1.608971 2.140107 
1 1 1    9   22    5 f  189.182   1.1497  358.087   4.3500  360.555   6.1754  355.656   6.1285  189.829   1.6266  188.535   1.6253 1.293961 2.299416 
1 1 1    9   22    6 o  149.261   1.0601  222.677   3.1592  219.289   4.3288  226.539   4.6212  148.049   1.4619  150.473   1.5356 -2.423782 2.120192 
1 1 1    9   22    7 o  170.133   1.1651  289.792   3.9317  290.889   5.2398  288.378   5.9479  170.509   1.5365  169.758   1.7519 0.7513275 2.330218 
1 1 1    9   22    8 f   73.931   1.1783   54.664   1.7407   55.354   2.5229   54.037   2.4047   74.375   1.6961   73.487   1.6361 0.8883667 2.356627 
1 1 1    9   22    9 o  115.174   0.9929  132.707   2.2868  132.324   3.2016  133.105   3.2675  115.005   1.3919  115.343   1.4164 -0.3377838 1.985898 
1 1 1    9   22   10 o  199.480   1.1670  398.108   4.6550  393.314   6.5119  403.118   6.6569  198.253   1.6423  200.707   1.6584 -2.454391 2.333949 
1 1 1    9   22   11 o   74.203   1.1029   54.999   1.6339   53.567   2.2340   56.647   2.3960   73.167   1.5266   75.239   1.5923 -2.071877 2.205878 
1 1 1    9   22   12 o   97.008   1.0249   94.123   1.9878   95.450   2.8571   92.879   2.7673   97.670   1.4626   96.346   1.4361 1.323410 2.049825 
1 1 1    9   22   13 o  101.417   1.0348  102.878   2.0949  103.520   3.0627  102.313   2.8717  101.712   1.5056  101.121   1.4199 0.5909729 2.069554 
1 1 1    9   22   14 o   29.493   2.4478   8.7898   1.4260   7.1657   2.0068   10.446   2.0265   26.713   3.7562   32.273   3.1397 -5.559929 4.895549 
1 1 1    9   22   15 o  109.255   1.0509  119.402   2.2955  121.123   3.2973  117.784   3.1977  110.018   1.4985  108.492   1.4737 1.526161 2.101757 
1 1 1    9   22   16 o   65.260   1.4178   43.044   1.8230   40.029   2.7730   45.339   2.4193   63.220   2.1931   67.300   1.7974 -4.079800 2.835550 
1 1 1    9   22   17 o   68.272   1.2290   46.638   1.6766   46.196   2.3184   47.122   2.4277   67.935   1.7063   68.610   1.7692 -0.6753006 2.457958 
1 1 1    9   22   18 o   65.831   1.1314   43.273   1.4798   42.506   1.9746   44.255   2.2350   65.170   1.5150   66.491   1.6807 -1.320808 2.262709 
1 1 1    9   22   19 o   69.606   1.1038   48.425   1.5261   47.914   2.0377   49.077   2.3032   69.192   1.4725   70.019   1.6447 -0.8275986 2.207544 
1 1 1    9   22   20 o   28.966   2.0399   8.4532   1.1730   9.6800   1.6650   7.2442   1.6529   31.068   2.6797   26.864   3.0764 4.203859 4.079834 
1 1 1    9   22   21 o  137.146   1.1364  190.291   3.0171  180.057   4.8574  196.719   3.8497  134.091   1.8112  140.200   1.3729 -6.108841 2.272764 
1 1 1    9   22   22 o  227.990   1.2795  520.517   5.8337  517.875   8.1901  523.238   8.3114  227.405   1.8008  228.576   1.8181 -1.171173 2.558963 
1 1 1    9   22   23 o   34.844   1.4810   12.270   1.0231   13.379   1.4025   11.010   1.4956   36.546   1.9189   33.142   2.2564 3.403511 2.961982 
1 1 1    9   22   24 o   51.074   1.0432   26.067   1.0646   24.990   1.4675   27.263   1.5467   49.963   1.4686   52.185   1.4819 -2.221981 2.086329 
1 1 1    9   22   25 o   49.488   1.0218   24.524   1.0109   24.722   1.4112   24.315   1.4487   49.695   1.4199   49.282   1.4699 0.4129677 2.043660 
1 1 1    9   22   26 f   72.813   0.8276   53.038   1.2048   52.236   1.6789   53.890   1.7299   72.246   1.1620   73.380   1.1787 -1.134109 1.655145 
1 1 1    9   22   27 o   31.836   1.4132   10.128   0.8980   11.078   1.3087   9.2829   1.2345   33.244   1.9683   30.429   2.0285 2.815348 2.826442 
1 1 1    9   22   28 f   67.370   0.8639   45.427   1.1637   45.676   1.6654   45.188   1.6268   67.550   1.2328   67.189   1.2106 0.3606720 1.727767 
1 1 1    9   22   29 o   79.290   0.8206   62.883   1.3007   64.465   1.8745   61.413   1.8062   80.251   1.1679   78.329   1.1530 1.921631 1.641132 
1 1 1    9   22   30 o   22.643   1.7930   5.1596   0.8108   4.8859   1.1532   5.4273   1.1403   22.044   2.6157   23.241   2.4532 -1.196991 3.586080 
1 1 1    9   22   31 o   41.309   1.0708   17.099   0.8846   17.139   1.2426   17.058   1.2595   41.359   1.5023   41.260   1.5263 0.9928131E-01 2.141587 
1 1 1    9   22   32 o   69.514   0.8121   48.383   1.1266   48.379   1.5424   48.388   1.6494   69.514   1.1094   69.515   1.1864 -0.4501343E-03 1.624272 
1 1 1    9   22   33 o   63.403   0.7883   40.253   0.9995   40.295   1.4063   40.210   1.4210   63.437   1.1084   63.369   1.1212 0.6824493E-01 1.576570 
1 1 1    9   22   34 o   63.402   0.7057   40.230   0.8947   41.034   1.2800   39.462   1.2510   64.021   0.9997   62.783   0.9963 1.238079 1.411401 
1 1 1    9   22   35 o   9.8358   2.4469   0.8648   0.5991   0.8449   0.8432   0.8851   0.8513   9.7629   3.4505   9.9087   3.4704 -0.1457615 4.893794 
1 1 1    9   22   36 o   9.8273   2.4138   0.8801   0.5833   0.7452   0.8319   1.0106   0.8181   9.4171   3.4172   10.238   3.4100 -0.8204470 4.827564 
1 1 1    9   22   37 o   32.038   0.9395   10.303   0.6004   10.167   0.8791   10.422   0.8219   31.837   1.3807   32.240   1.2746 -0.4029331 1.879061 
1 1 1    9   22   38 o   19.848   1.3051   3.9630   0.5181   3.9523   0.7352   3.9736   0.7301   19.820   1.8547   19.875   1.8367 -0.5450058E-01 2.610289 
1 1 1    9   22   39 o   21.549   1.1783   4.6785   0.5060   4.2016   0.7131   5.1620   0.7180   20.435   1.7448   22.663   1.5841 -2.227520 2.356619 
1 1 1    9   22   40 o   46.284   0.6444   21.468   0.5954   21.514   0.8183   21.416   0.8681   46.340   0.8829   46.228   0.9390 0.1112213 1.288855 
1 1 1    9   22   41 o   16.918   1.2733   2.9044   0.4282   2.6933   0.6263   3.0896   0.5867   16.328   1.9180   17.509   1.6754 -1.181025 2.546696 
1 1 1    9   22   42 o   55.238   0.5179   30.562   0.5716   30.575   0.8266   30.550   0.7913   55.247   0.7481   55.228   0.7164 0.1871109E-01 1.035823 
1 1 1    9   22   43 o   25.511   0.7705   6.5935   0.3894   5.9699   0.5736   7.1266   0.5303   24.373   1.1767   26.649   0.9951 -2.275551 1.541008 
1 1 1    9   22   44 o   41.831   0.6086   17.533   0.4797   17.627   0.8327   17.486   0.5869   41.891   0.9939   41.770   0.7026 0.1210785 1.217129 
1 1 1    9   22   45 o   44.428   0.4781   19.750   0.4236   20.231   0.6265   19.344   0.5750   44.923   0.6973   43.934   0.6544 0.9893150 0.9562776 
1 1 1    9   22   46 o   27.971   0.5766   7.8593   0.3218   7.8017   0.4705   7.9100   0.4411   27.871   0.8441   28.072   0.7856 -0.2008133 1.153118 
1 1 1    9   22   47 o   34.123   0.6054   11.768   0.3856   11.881   0.4691   11.533   0.6771   34.410   0.6817   33.836   1.0006 0.5739670 1.210749 
1 1 1    9   22   48 o   11.946   1.0688   1.4919   0.2485   1.1716   0.3657   1.7666   0.3386   10.692   1.7100   13.200   1.2827 -2.507359 2.137599 
1 1 1    9   22   49 o   24.626   0.4897   6.0581   0.2396   6.3943   0.3635   5.7998   0.3187   25.222   0.7207   24.030   0.6631 1.191641 0.9793050 
1 1 1    9   22   50 o   17.186   0.6065   2.9661   0.2077   3.1436   0.3102   2.8217   0.2796   17.646   0.8788   16.726   0.8360 0.9201279 1.212931 
1 1 1    9   22   51 o   18.453   0.5330   3.4139   0.1951   3.5722   0.2985   3.2960   0.2577   18.816   0.7933   18.090   0.7122 0.7264175 1.066089 
1 1 1    9   22   52 o   17.704   0.4985   3.1585   0.1747   3.1739   0.2672   3.1470   0.2308   17.731   0.7535   17.677   0.6529 0.5425453E-01 0.9969664 
1 1 1    9   22   53 o   6.3828   1.2548   0.4472   0.1653   0.4298   0.2505   0.4606   0.2200   6.2784   1.8626   6.4872   1.6819 -0.2088127 2.509599 
1 1 1    9   22   54 o   4.0446   1.1269   0.1052   0.1334   0.0696   0.1753   0.1542   0.2056   3.7051   1.5061   4.3841   1.6767 -0.6790123 2.253747 
1 1 1    9   22   55 o   7.3604   1.0525   0.5974   0.1508   0.5228   0.2268   0.6565   0.2019   6.8145   1.6739   7.9063   1.2765 -1.091731 2.105071 
1 1 1    9   22   56 o   8.9109   0.9162   0.8928   0.1495   0.6778   0.2335   1.0420   0.1946   7.7858   1.5547   10.036   0.9696 -2.250233 1.832308 
1 1 1    9   22   57 o   14.033   0.2824   1.9968   0.0677   2.0096   0.0778   1.9570   0.1373   14.152   0.2749   13.913   0.4933 0.2386303 0.5647376 
1 1 1    9   22   58 o   3.7944   0.9598   0.1323   0.0988   0.2196   0.1359   0.0347   0.1438   4.4336   1.3836   3.1551   1.3306 1.278500 1.919562 
1 1 1    9   22   59 o   3.7241   0.8873   0.1483   0.0781   0.1554   0.1035   0.1389   0.1191   3.7745   1.2114   3.6737   1.2967 0.1008213 1.774549 
1 1 1    9   22   60 o   11.268   0.3844   1.3140   0.0816   1.2455   0.1391   1.3500   0.1008   10.999   0.6324   11.538   0.4370 -0.5393305 0.7687497 
1 1 1    9   22   61 o   7.7332   0.3311   0.6295   0.0369   0.6386   0.0404   0.5823   0.0918   7.9674   0.2533   7.4991   0.6118 0.4682941 0.6621954 
1 1 1    9   22   62 o   9.5926   0.5457   1.1473   0.0541   0.7916   0.1769   1.1839   0.0568   8.3492   1.0595   10.836   0.2619 -2.486818 1.091396 
1 1 1    9   22   63 o   5.6681   0.8181   0.3189   0.0701   0.4920   0.1774   0.2869   0.0763   6.1524   1.4613   5.1837   0.7363 0.9686685 1.636269 
1 1 1    9   22   64 o   3.6440   1.0497   0.1382   0.1215   0.1719   0.1542   0.0831   0.1971   3.8058   1.4531   3.4822   1.5152 0.3235908 2.099344 
1 1 1    9   22   65 o   7.4022   0.8059   0.6183   0.1155   0.5648   0.1441   0.7143   0.1932   7.0719   1.0186   7.7325   1.2491 -0.6606359 1.611808 
1 1 1    9   22   66 o   3.8280   0.9768   0.1774   0.0984   0.2232   0.1328   0.1218   0.1464   4.1928   1.3738   3.4631   1.3890 0.7296393 1.953575 
1 1 1    9   22   67 o   3.0118   0.8349   0.0616   0.0830   0.1585   0.1108  -0.0621   0.1252   3.6464   1.2543   2.3773   1.1022 1.269095 1.669799 
1 1 1    9   22   68 o   3.2377   0.7956   0.1183   0.0664   0.1578   0.0849   0.0558   0.1067   3.6567   1.0840   2.8187   1.1649 0.8379447 1.591267 
1 1 1    9   22   69 o   2.8199   0.7145   0.0465   0.0611   0.1644   0.0893  -0.0570   0.0837   3.7187   1.1142   1.9211   0.8948 1.797636 1.428988 
1 1 1    9   22   70 o   3.7127   0.7068   0.1588   0.0544   0.2003   0.0795   0.1220   0.0747   4.1669   0.9707   3.2584   1.0276 0.9085383 1.413592 
1 1 1    9   23    0 o  202.302   1.2181  409.516   6.9689  409.516   6.9689  409.516   6.9689  202.302   1.7227  202.302   1.7227 0.000000 0.000000 
1 1 1    9   23    1 o   51.179   1.3898   26.239   1.4214   27.237   2.0015   25.223   2.0190   52.163   1.9185   50.195   2.0112 1.968159 2.779505 
1 1 1    9   23    2 o   40.245   1.6793   16.209   1.3502   15.174   1.8837   17.304   1.9364   38.922   2.4198   41.567   2.3292 -2.645252 3.358683 
1 1 1    9   23    3 o  140.162   1.0684  196.079   2.9647  200.025   4.5467  193.161   3.9104  141.379   1.6080  138.944   1.4072 2.435455 2.136750 
1 1 1    9   23    4 o   62.854   1.2664   39.504   1.5912   40.858   2.2939   38.248   2.2090   63.892   1.7952   61.817   1.7867 2.074295 2.532772 
1 1 1    9   23    5 o  107.090   1.0932  114.809   2.3383  115.742   3.2313  113.783   3.3881  107.549   1.5022  106.631   1.5887 0.9181976 2.186472 
1 1 1    9   23    6 o   49.689   1.4345   24.796   1.4132   25.336   1.8900   24.111   2.1281   50.309   1.8784   49.070   2.1685 1.239044 2.868903 
1 1 1    9   23    7 o   54.827   1.3428   30.183   1.4592   30.815   1.9493   29.377   2.2007   55.486   1.7566   54.168   2.0314 1.317841 2.685547 
1 1 1    9   23    8 o  148.310   0.9995  220.008   2.9635  217.227   4.1268  222.969   4.2584  147.343   1.4004  149.276   1.4264 -1.932678 1.998903 
1 1 1    9   23    9 o   68.877   1.0812   47.488   1.4887   47.965   2.0791   46.987   2.1325   69.233   1.5015   68.522   1.5561 0.7112961 2.162422 
1 1 1    9   23   10 o   32.635   1.8749   10.668   1.2234   10.382   1.7077   10.970   1.7536   32.186   2.6528   33.084   2.6502 -0.8983269 3.749787 
1 1 1    9   23   11 o   47.605   1.3375   22.682   1.2730   21.881   1.7854   23.510   1.8155   46.750   1.9096   48.460   1.8732 -1.709946 2.674946 
1 1 1    9   23   12 o   91.058   0.9369   82.919   1.7058   85.812   2.4422   80.163   2.3835   92.608   1.3186   89.507   1.3315 3.100647 1.873878 
1 1 1    9   23   13 o   83.594   0.9483   69.910   1.5852   69.171   2.2202   70.678   2.2642   83.144   1.3352   84.044   1.3470 -0.9002380 1.896614 
1 1 1    9   23   14 o   72.209   1.0029   52.151   1.4466   55.897   2.0722   48.590   2.0203   74.739   1.3863   69.680   1.4497 5.058212 2.005835 
1 1 1    9   23   15 o   46.917   1.2671   22.066   1.1865   23.763   1.6810   20.380   1.6750   48.720   1.7252   45.115   1.8564 3.605167 2.534211 
1 1 1    9   23   16 o   48.306   1.2212   23.376   1.1783   21.910   1.6609   24.862   1.6719   46.779   1.7753   49.834   1.6775 -3.055492 2.442430 
1 1 1    9   23   17 o  154.060   1.0116  237.538   3.1169  235.115   4.3918  239.996   4.4243  153.268   1.4327  154.852   1.4286 -1.583328 2.023220 
1 1 1    9   23   18 o   92.583   0.9901   85.687   1.8322   88.895   2.6473   82.738   2.5383   94.244   1.4045   90.922   1.3959 3.321785 1.980157 
1 1 1    9   23   19 o   85.710   0.9830   73.506   1.6848   72.370   2.3581   74.690   2.4079   85.034   1.3866   86.386   1.3937 -1.351883 1.965936 
1 1 1    9   23   20 o   31.396   1.9304   9.8617   1.2102   10.461   1.7727   9.3384   1.6562   32.286   2.7452   30.506   2.7146 1.780594 3.860726 
1 1 1    9   23   21 o   82.402   0.9721   67.960   1.6017   67.658   2.2404   68.275   2.2906   82.216   1.3625   82.589   1.3868 -0.3724670 1.944127 
1 1 1    9   23   22 o  101.935   0.9772  104.068   1.9912  101.475   2.8365  106.589   2.7958  100.680   1.4086  103.190   1.3547 -2.510048 1.954342 
1 1 1    9   23   23 o   75.666   0.9886   57.317   1.4960   57.216   2.1059   57.419   2.1257   75.599   1.3928   75.732   1.4034 -0.1336212 1.977234 
1 1 1    9   23   24 o   19.497   2.7304   4.1208   1.0279   5.4368   1.3959   2.5619   1.5192   23.253   3.0015   15.742   4.5618 7.511125 5.460702 
1 1 1    9   23   25 o   60.151   1.0276   36.259   1.2352   37.206   1.7274   35.268   1.7668   60.957   1.4169   59.344   1.4886 1.612888 2.055167 
1 1 1    9   23   26 o   26.241   1.7885   6.9074   0.9352   7.7525   1.3506   6.1287   1.2964   27.786   2.4303   24.697   2.6245 3.089172 3.576927 
1 1 1    9   23   27 o   15.906   2.6999   2.6755   0.8670   1.8017   1.2287   3.5422   1.2237   13.366   4.1583   18.445   3.4449 -5.079796 5.399876 
1 1 1    9   23   28 o   55.997   0.9248   31.400   1.0346   33.437   1.4750   29.428   1.4514   57.786   1.2763   54.208   1.3388 3.578148 1.849664 
1 1 1    9   23   29 o   42.894   1.0574   18.437   0.9071   18.218   1.2831   18.655   1.2825   42.640   1.5046   43.149   1.4861 -0.5094261 2.114769 
1 1 1    9   23   30 o   34.714   1.1977   12.085   0.8315   12.090   1.1777   12.080   1.1742   34.721   1.6960   34.707   1.6917 0.1404572E-01 2.395418 
1 1 1    9   23   31 o   66.546   0.7204   44.334   0.9588   44.334   1.3546   44.333   1.3572   66.546   1.0178   66.546   1.0198 0.5264282E-03 1.440793 
1 1 1    9   23   32 o   41.185   0.9439   16.929   0.7755   17.968   1.1472   16.053   1.0525   42.344   1.3546   40.027   1.3148 2.317364 1.887733 
1 1 1    9   23   33 o   39.502   0.8712   15.632   0.6867   17.101   0.9833   14.233   0.9594   41.317   1.1899   37.688   1.2728 3.629028 1.742400 
1 1 1    9   23   34 o   62.784   0.6768   39.446   0.8496   40.712   1.2184   38.247   1.1854   63.764   0.9554   61.804   0.9590 1.960884 1.353699 
1 1 1    9   23   35 o   28.031   1.0620   7.8876   0.5952   8.0041   0.8373   7.7686   0.8463   28.241   1.4824   27.820   1.5211 0.4212856 2.123936 
1 1 1    9   23   36 o   79.176   0.6206   62.774   0.9827   62.663   1.3902   62.884   1.3892   79.107   0.8787   79.246   0.8765 -0.1395111 1.241129 
1 1 1    9   23   37 o   22.753   1.2489   5.3207   0.5547   4.5518   0.8427   5.9086   0.7369   21.253   1.9826   24.253   1.5192 -2.999704 2.497747 
1 1 1    9   23   38 o   19.465   1.2556   3.8460   0.4850   3.4435   0.7044   4.2087   0.6687   18.478   1.9061   20.452   1.6348 -1.973120 2.511099 
1 1 1    9   23   39 o   47.779   0.6048   22.875   0.5778   22.797   0.8252   22.950   0.8093   47.697   0.8650   47.860   0.8455 -0.1628304 1.209609 
1 1 1    9   23   40 o   25.651   0.8663   6.6078   0.4443   6.8528   0.6336   6.3708   0.6232   26.120   1.2129   25.183   1.2374 0.9375591 1.732666 
1 1 1    9   23   41 o   44.946   0.5721   20.241   0.5141   20.052   0.7181   20.440   0.7364   44.731   0.8026   45.160   0.8154 -0.4296188 1.144141 
1 1 1    9   23   42 o   47.388   0.5106   22.439   0.4821   23.233   0.7185   21.787   0.6503   48.145   0.7462   46.630   0.6973 1.515385 1.021277 
1 1 1    9   23   43 f   20.315   0.9291   4.2551   0.3655   3.7344   0.5735   4.6113   0.4743   19.220   1.4920   21.409   1.1078 -2.189531 1.858277 
1 1 1    9   23   44 o   13.466   1.1890   1.8182   0.3178   2.0400   0.4876   1.6545   0.4190   14.165   1.7212   12.766   1.6409 1.398913 2.378092 
1 1 1    9   23   45 o   12.642   1.1531   1.6184   0.2896   1.6982   0.4399   1.5575   0.3846   12.905   1.7044   12.379   1.5535 0.5261421 2.306155 
1 1 1    9   23   46 o   25.186   0.6312   6.4104   0.3151   6.6045   0.4221   6.1661   0.4735   25.631   0.8235   24.742   0.9569 0.8884888 1.262454 
1 1 1    9   23   47 o   21.326   0.6088   4.5988   0.2584   4.3183   0.3773   4.8464   0.3545   20.703   0.9113   21.950   0.8076 -1.247177 1.217657 
1 1 1    9   23   48 o   14.643   0.7796   2.1528   0.2267   2.3344   0.3465   2.0170   0.2996   15.171   1.1421   14.115   1.0614 1.055749 1.559164 
1 1 1    9   23   49 o   12.937   0.8191   1.7363   0.2073   1.4943   0.3130   1.9253   0.2767   12.091   1.2945   13.784   1.0038 -1.693015 1.638138 
1 1 1    9   23   50 o   4.5172   1.3182   0.0830   0.1923   0.0656   0.2918   0.0963   0.2556   4.5715   1.9100   4.4629   1.8172 0.1085644 2.636367 
1 1 1    9   23   51 o   6.3893   1.3284   0.4419   0.1794   0.4549   0.2776   0.4325   0.2350   6.4736   1.9690   6.3051   1.7838 0.1685505 2.656863 
1 1 1    9   23   52 o   6.4048   1.2541   0.4449   0.1648   0.5025   0.2534   0.4026   0.2170   6.7401   1.8321   6.0695   1.7132 0.6705055 2.508298 
1 1 1    9   23   53 f   12.635   0.5968   1.6182   0.1502   1.7110   0.2253   1.5441   0.2014   12.952   0.8697   12.318   0.8176 0.6341019 1.193688 
1 1 1    9   23   54 o   12.602   0.5524   1.6077   0.1385   1.7355   0.2090   1.5077   0.1850   13.039   0.8015   12.165   0.7603 0.8735991 1.104742 
1 1 1    9   23   55 o   10.374   0.5217   1.1605   0.0979   1.2661   0.1192   0.9419   0.1715   11.191   0.5326   9.5570   0.8972 1.633690 1.043325 
1 1 1    9   23   56 o   11.033   0.4301   1.2645   0.0853   1.3006   0.1014   1.1774   0.1576   11.351   0.4468   10.715   0.7352 0.6356564 0.8602965 
1 1 1    9   23   57 o   3.9577   1.1237   0.0966   0.1406  -0.0095   0.1921   0.2191   0.2064   3.3397   1.4734   4.5758   1.6970 -1.236063 2.247343 
1 1 1    9   23   58 o   6.0900   0.9827   0.4287   0.1163   0.4386   0.1780   0.4214   0.1535   6.1046   1.4730   6.0753   1.3012 0.2936840E-01 1.965403 
1 1 1    9   23   59 o   8.2903   0.3858   0.7334   0.0506   0.7548   0.0569   0.6523   0.1107   8.6519   0.3288   7.9287   0.6980 0.7231607 0.7715890 
1 1 1    9   23   60 o   8.6131   0.3390   0.8288   0.0458   0.8815   0.0519   0.6432   0.0974   9.3533   0.2775   7.8728   0.6186 1.480481 0.6779777 
1 1 1    9   23   61 o   4.8351   1.0135   0.2762   0.0891   0.3613   0.2074   0.2569   0.0986   5.0031   1.7167   4.6672   1.0777 0.3359003 2.026974 
1 1 1    9   23   62 f   4.8152   0.8914   0.3286   0.0948   0.1240   0.1899   0.3965   0.1094   3.6376   1.5314   5.9927   0.9127 -2.355113 1.782745 
1 1 1    9   23   63 o   5.3278   0.8268   0.3956   0.0727   0.2323   0.1666   0.4340   0.0808   4.2241   1.5295   6.4315   0.6284 -2.207363 1.653546 
1 1 1    9   23   64 f   4.6322   0.9390   0.2727   0.0934   0.3282   0.1309   0.2153   0.1333   5.1397   1.2776   4.1247   1.3764 1.014967 1.877967 
1 1 1    9   23   65 o   3.1672   0.8823   0.0944   0.0828   0.1265   0.1193   0.0647   0.1149   3.3986   1.2838   2.9357   1.2108 0.4629290 1.764688 
1 1 1    9   23   66 o   3.0185   0.8083   0.0697   0.0713   0.1634   0.1085  -0.0014   0.0946   3.6899   1.2419   2.3471   1.0349 1.342804 1.616582 
1 1 1    9   23   67 o   2.4674   0.7283   0.0304   0.0604   0.0526   0.0859   0.0087   0.0850   2.6316   1.0606   2.3032   0.9985 0.3283563 1.456646 
1 1 1    9   23   68 o   2.9382   0.7244   0.0920   0.0529   0.0690   0.0740   0.1159   0.0756   2.6860   1.0122   3.1904   1.0365 -0.5043802 1.448715 
1 1 1    9   23   69 o   3.3270   0.6482   0.1258   0.0465   0.1716   0.0658   0.0802   0.0657   3.8988   0.8667   2.7552   0.9640 1.143567 1.296326 
1 1 1    9   24    0 o  213.228   1.1913  454.963   7.1836  454.963   7.1836  454.963   7.1836  213.228   1.6847  213.228   1.6847 0.000000 0.000000 
1 1 1    9   24    1 o  162.980   1.0924  265.876   3.5599  264.015   5.0850  267.664   4.9854  162.419   1.5654  163.542   1.5242 -1.122208 2.184875 
1 1 1    9   24    2 o   79.910   1.0874   64.161   1.7112   62.408   2.6440   65.424   2.2448   78.962   1.6742   80.859   1.3881 -1.897514 2.174824 
1 1 1    9   24    3 o   34.959   1.7238   12.315   1.1934   14.376   1.6940   10.285   1.6814   37.884   2.2358   32.034   2.6245 5.850151 3.447683 
1 1 1    9   24    4 o  149.582   0.9869  223.884   2.9524  225.519   4.1947  222.279   4.1563  150.123   1.3971  149.041   1.3944 1.082336 1.973847 
1 1 1    9   24    5 o   64.856   1.0808   42.099   1.4017   42.994   1.9861   41.210   1.9786   65.544   1.5151   64.169   1.5417 1.374847 2.161544 
1 1 1    9   24    6 o   85.679   1.0556   73.340   1.7644   72.894   2.2552   74.043   2.8327   85.352   1.3211   86.007   1.6468 -0.6556778 2.111229 
1 1 1    9   24    7 o   20.095   2.8741   4.2059   1.1148   3.7500   1.5556   4.6871   1.5983   18.932   4.2177   21.258   3.9053 -2.325470 5.748102 
1 1 1    9   24    8 o   16.799   3.1376   2.9532   1.0960   3.7978   1.5285   2.0592   1.5725   19.059   4.1265   14.539   4.7276 4.519244 6.275196 
1 1 1    9   24    9 o   74.410   0.9783   55.414   1.4557   56.012   2.0516   54.808   2.0658   74.814   1.3711   74.005   1.3957 0.8092422 1.956507 
1 1 1    9   24   10 o   76.161   0.9435   58.039   1.4371   58.743   2.0450   57.352   2.0199   76.617   1.3346   75.704   1.3341 0.9127121 1.887041 
1 1 1    9   24   11 o  135.166   0.9438  182.655   2.5481  179.546   3.5030  186.148   3.7132  133.948   1.3076  136.385   1.3613 -2.436646 1.887583 
1 1 1    9   24   12 o  116.173   0.9095  135.037   2.1109  135.433   3.0593  134.677   2.9165  116.333   1.3149  116.012   1.2570 0.3213043 1.819040 
1 1 1    9   24   13 o   51.194   1.1252   26.239   1.1518   26.926   1.6310   25.557   1.6267   51.862   1.5724   50.525   1.6098 1.336834 2.250341 
1 1 1    9   24   14 o  125.858   1.0655  158.523   2.6815  156.288   3.7535  160.853   3.8323  124.953   1.5020  126.764   1.5116 -1.810936 2.130917 
1 1 1    9   24   15 o   10.754   3.0291   0.5969   0.9772   0.6399   1.3599   0.5510   1.4051   10.778   4.2641   10.731   4.3034 0.4701042E-01 6.058188 
1 1 1    9   24   16 o   93.693   0.8597   87.844   1.6109   87.265   2.2740   88.428   2.2825   93.383   1.2176   94.003   1.2140 -0.6200485 1.719398 
1 1 1    9   24   17 o   18.817   2.5914   3.6772   0.9489   2.6619   1.3316   4.7250   1.3527   15.950   4.1392   21.685   3.1191 -5.734648 5.182801 
1 1 1    9   24   18 o   44.406   1.1508   19.744   1.0217   20.404   1.4531   19.099   1.4370   45.140   1.6095   43.671   1.6453 1.469395 2.301604 
1 1 1    9   24   19 o   40.714   1.2633   16.513   1.0247   17.630   1.5334   15.612   1.3775   41.948   1.8277   39.479   1.7446 2.469727 2.526658 
1 1 1    9   24   20 f   23.211   2.2049   5.4720   0.9988   5.1601   1.5716   5.6834   1.2938   22.635   3.4715   23.788   2.7194 -1.152767 4.409848 
1 1 1    9   24   21 o   66.771   0.9299   44.669   1.2405   43.607   1.7820   45.668   1.7280   65.998   1.3500   67.544   1.2792 -1.545509 1.859777 
1 1 1    9   24   22 o   77.053   0.9458   59.351   1.4526   60.523   2.1528   58.371   1.9683   77.748   1.3845   76.359   1.2888 1.388344 1.891535 
1 1 1    9   24   23 o   65.636   1.1492   43.139   1.5082   44.207   2.1616   42.126   2.1053   66.427   1.6271   64.845   1.6233 1.582375 2.298359 
1 1 1    9   24   24 o   36.936   1.7675   13.739   1.2982   14.039   1.7557   13.378   1.9282   37.391   2.3478   36.481   2.6428 0.9103508 3.535019 
1 1 1    9   24   25 o   57.075   1.1728   32.643   1.3386   32.150   1.8807   33.150   1.9057   56.638   1.6603   57.513   1.6568 -0.8748894 2.345505 
1 1 1    9   24   26 o   76.493   0.9749   58.701   1.4809   59.418   1.9866   57.806   2.2215   77.027   1.2896   75.959   1.4623 1.067619 1.949714 
1 1 1    9   24   27 o   47.616   0.9850   22.746   0.9344   23.088   1.2715   22.344   1.3776   48.010   1.3243   47.222   1.4586 0.7879066 1.970085 
1 1 1    9   24   28 o   97.694   0.7979   95.550   1.5575   95.190   2.1547   95.943   2.2539   97.504   1.1049   97.884   1.1513 -0.3796768 1.595720 
1 1 1    9   24   29 o   58.281   0.8470   34.145   0.9823   35.476   1.3399   32.598   1.4444   59.520   1.1256   57.043   1.2661 2.476254 1.694088 
1 1 1    9   24   30 o   18.938   1.9405   3.6039   0.7334   3.3204   1.0033   3.9293   1.0747   18.140   2.7655   19.736   2.7228 -1.595982 3.880933 
1 1 1    9   24   31 o   26.706   1.2501   7.1667   0.6669   6.7480   0.9426   7.5863   0.9436   25.921   1.8181   27.491   1.7162 -1.569368 2.500190 
1 1 1    9   24   32 o   34.448   0.9437   11.898   0.6502   11.940   0.9179   11.856   0.9212   34.509   1.3300   34.388   1.3394 0.1210213 1.887498 
1 1 1    9   24   33 o   43.759   0.7790   19.182   0.6816   19.737   0.9723   18.645   0.9559   44.382   1.0953   43.136   1.1080 1.245918 1.557989 
1 1 1    9   24   34 o   18.254   1.5289   3.3611   0.5570   3.6356   0.7932   3.0940   0.7824   18.994   2.0879   17.513   2.2339 1.481438 3.057756 
1 1 1    9   24   35 o   42.909   0.7360   18.451   0.6316   18.427   0.8978   18.475   0.8886   42.881   1.0469   42.937   1.0348 -0.5630493E-01 1.471983 
1 1 1    9   24   36 o   33.781   0.8149   11.448   0.5505   11.337   0.7814   11.557   0.7758   33.618   1.1621   33.944   1.1428 -0.3257027 1.629864 
1 1 1    9   24   37 o   44.122   0.6489   19.513   0.5726   19.351   0.8134   19.672   0.8062   43.939   0.9256   44.304   0.9098 -0.3647194 1.297855 
1 1 1    9   24   38 f   31.506   0.8031   9.9552   0.5012   10.028   0.7646   9.9001   0.6637   31.599   1.2099   31.412   1.0564 0.1864700 1.606213 
1 1 1    9   24   39 o   29.254   0.7619   8.5972   0.4451   8.0563   0.6284   9.1418   0.6306   28.327   1.1092   30.182   1.0447 -1.854925 1.523719 
1 1 1    9   24   40 o   23.606   0.8670   5.5878   0.4070   5.7666   0.6129   5.4467   0.5444   23.936   1.2802   23.275   1.1695 0.6609688 1.733960 
1 1 1    9   24   41 o   24.760   0.8448   6.1722   0.4183   6.2669   0.5916   6.0776   0.5915   24.951   1.1855   24.568   1.2038 0.3822021 1.689533 
1 1 1    9   24   42 o   30.665   0.6510   9.4736   0.3980   8.9816   0.5765   9.9217   0.5502   29.895   0.9642   31.434   0.8751 -1.539421 1.302099 
1 1 1    9   24   43 o   7.3732   1.7337   0.5212   0.3214   0.1655   0.4898   0.7901   0.4259   6.1461   2.5111   8.6002   2.3909 -2.454103 3.467337 
1 1 1    9   24   44 o   34.952   0.4996   12.264   0.3469   12.246   0.5216   12.279   0.4644   34.922   0.7468   34.983   0.6638 -0.6165314E-01 0.9991890 
1 1 1    9   24   45 o   9.1373   1.5566   0.9023   0.2794   0.8992   0.4249   0.9046   0.3707   9.1020   2.3255   9.1726   2.0699 -0.7059765E-01 3.113264 
1 1 1    9   24   46 o   19.015   0.6943   3.5973   0.2621   4.1662   0.3999   3.1688   0.3470   20.313   0.9843   17.717   0.9794 2.596796 1.388522 
1 1 1    9   24   47 o   6.8151   1.5145   0.4807   0.2311   0.5921   0.3431   0.3884   0.3125   7.4016   2.1755   6.2286   2.1075 1.172945 3.028981 
1 1 1    9   24   48 o   7.9330   1.3732   0.6877   0.2159   0.6833   0.3171   0.6915   0.2949   7.8963   2.0037   7.9696   1.8784 -0.7338381E-01 2.746493 
1 1 1    9   24   49 o   3.7414   1.2030  -0.1478   0.1974  -0.1306   0.2850  -0.1638   0.2738   3.8334   1.7351   3.6494   1.6670 0.1839538 2.406086 
1 1 1    9   24   50 o   6.4710   1.2453   0.4316   0.1774   0.7065   0.2644   0.2063   0.2394   8.0506   1.6953   4.8914   1.8246 3.159153 2.490675 
1 1 1    9   24   51 o   9.1685   0.8913   0.8670   0.1630   0.9298   0.2408   0.8139   0.2216   9.4708   1.2713   8.8662   1.2494 0.6045351 1.782519 
1 1 1    9   24   52 o   8.7106   0.8826   0.7894   0.1534   0.8632   0.2255   0.7259   0.2092   9.0900   1.2406   8.3312   1.2557 0.7588720 1.765243 
1 1 1    9   24   53 o   4.5199   1.1921   0.1884   0.1448   0.1742   0.2072   0.2020   0.2024   4.4473   1.6882   4.5924   1.6837 -0.1450520 2.384272 
1 1 1    9   24   54 o   4.1217   1.1081   0.1400   0.1286   0.2158   0.1880   0.0731   0.1765   4.5812   1.6280   3.6621   1.5035 0.9190586 2.216103 
1 1 1    9   24   55 o   9.5592   0.5874   0.9469   0.1120   0.9152   0.1628   0.9753   0.1543   9.3933   0.8665   9.7251   0.7934 -0.3318615 1.174841 
1 1 1    9   24   56 o   5.8563   0.8571   0.3972   0.0965   0.4674   0.1252   0.2941   0.1516   6.6681   0.9386   5.0445   1.4344 1.623559 1.714233 
1 1 1    9   24   57 o   14.521   0.3811   2.1635   0.0940   2.1219   0.1918   2.1766   0.1078   14.355   0.6680   14.688   0.3671 -0.3330126 0.7622655 
1 1 1    9   24   58 o   5.7317   0.8908   0.3820   0.0958   0.3920   0.1167   0.3613   0.1676   6.0341   0.9674   5.4293   1.4961 0.6048584 1.781589 
1 1 1    9   24   59 o   4.6704   1.0331   0.2748   0.1090   0.3285   0.1540   0.2211   0.1542   5.1005   1.4442   4.2403   1.4778 0.8601494 2.066252 
1 1 1    9   24   60 o   3.2751   0.9550   0.0890   0.0927   0.1192   0.1768   0.0776   0.1088   3.5661   1.4883   2.9841   1.1971 0.5820012 1.910020 
1 1 1    9   24   61 o   8.0611   0.4925   0.7485   0.0604   0.5900   0.1326   0.7900   0.0678   7.3152   0.9066   8.8069   0.3851 -1.491758 0.9850014 
1 1 1    9   24   62 o   3.1417   0.8023   0.1095   0.0664   0.0391   0.1226   0.1387   0.0790   2.8338   1.2132   3.4495   1.0503 -0.6156752 1.604660 
1 1 1    9   24   63 o   2.4373   0.7492   0.0117   0.0630   0.0291   0.1147   0.0042   0.0754   2.7139   1.1680   2.1608   0.9387 0.5531311 1.498446 
1 1 1    9   24   64 o   4.8643   0.5947   0.2304   0.0503   0.3339   0.1025   0.1976   0.0577   5.4020   0.9851   4.3267   0.6665 1.075301 1.189415 
1 1 1    9   24   65 o   3.3821   0.8093   0.1308   0.0659   0.1025   0.0925   0.1600   0.0938   3.1003   1.1382   3.6639   1.1508 -0.5635240 1.618523 
1 1 1    9   24   66 o   3.3282   0.7709   0.1277   0.0591   0.1241   0.0828   0.1316   0.0845   3.2875   1.0847   3.3689   1.0956 -0.8132148E-01 1.541740 
1 1 1    9   24   67 o   2.3049   0.6812   0.0156   0.0549   0.0606   0.0773  -0.0301   0.0779   2.6296   1.0227   1.9802   0.9000 0.6494179 1.362349 
1 1 1    9   24   68 o   2.1870   0.6428   0.0087   0.0495  -0.0417   0.0695   0.0606   0.0705   1.7965   0.8284   2.5776   0.9830 -0.7810837 1.285523 
1 1 1    9   25    0 o  187.917   1.0820  353.373   5.7502  353.373   5.7502  353.373   5.7502  187.917   1.5302  187.917   1.5302 0.000000 0.000000 
1 1 1    9   25    1 o  123.826   0.9597  153.623   2.3673  151.414   3.4939  155.497   3.2187  122.998   1.4203  124.654   1.2910 -1.656761 1.919390 
1 1 1    9   25    2 o   37.208   1.4835   13.864   1.1037   13.526   1.5416   14.220   1.5808   36.743   2.0979   37.674   2.0980 -0.9317932 2.966945 
1 1 1    9   25    3 o  104.266   0.8875  108.781   1.8506  108.163   2.6002  109.415   2.6344  103.966   1.2505  104.566   1.2597 -0.5997238 1.774945 
1 1 1    9   25    4 o   62.670   1.1521   38.844   1.4215   36.798   1.8337   41.925   2.2501   60.632   1.5122   64.707   1.7387 -4.075932 2.304289 
1 1 1    9   25    5 o   83.375   1.0474   69.703   1.6842   70.046   2.1205   69.117   2.7717   83.664   1.2673   83.086   1.6680 0.5778732 2.094787 
1 1 1    9   25    6 o   46.602   1.2719   21.719   1.1839   22.305   1.7269   21.199   1.6262   47.193   1.8296   46.011   1.7672 1.182476 2.543705 
1 1 1    9   25    7 o   85.381   0.8882   72.950   1.5167   72.863   2.1364   73.039   2.1534   85.330   1.2519   85.433   1.2603 -0.1027145 1.776386 
1 1 1    9   25    8 o   39.050   1.3793   15.290   1.0761   15.969   1.5139   14.596   1.5298   39.929   1.8958   38.171   2.0040 1.758022 2.758586 
1 1 1    9   25    9 o   18.156   2.7565   3.4422   0.9724   3.0723   1.3578   3.8317   1.3932   17.124   4.0276   19.188   3.7646 -2.063986 5.513064 
1 1 1    9   25   10 o  125.714   0.8840  158.109   2.2223  155.815   3.1054  160.517   3.1815  124.781   1.2444  126.648   1.2561 -1.867867 1.768075 
1 1 1    9   25   11 o   19.160   2.6037   3.8058   0.9721   4.4990   1.3632   3.0887   1.3865   21.157   3.2215   17.163   4.0914 3.994532 5.207413 
1 1 1    9   25   12 o  146.145   0.9609  213.905   2.8022  215.687   3.8444  211.886   4.0931  146.799   1.3094  145.491   1.4066 1.308670 1.921756 
1 1 1    9   25   13 o   35.385   1.3891   12.550   0.9827   12.751   1.3796   12.343   1.4002   35.674   1.9336   35.096   1.9948 0.5781937 2.778144 
1 1 1    9   25   14 o   78.542   0.8570   61.727   1.3461   62.881   1.9175   60.607   1.8902   79.265   1.2095   77.819   1.2145 1.446640 1.714072 
1 1 1    9   25   15 o   81.376   0.9074   66.331   1.4756   64.797   2.1149   67.787   2.0597   80.457   1.3143   82.296   1.2514 -1.838684 1.814766 
1 1 1    9   25   16 o  104.452   0.9853  109.123   2.0537  110.767   3.0157  107.702   2.8046  105.181   1.4336  103.723   1.3520 1.458435 1.970519 
1 1 1    9   25   17 o   51.798   1.0668   26.878   1.1045   25.769   1.5602   27.992   1.5639   50.725   1.5379   52.872   1.4789 -2.146091 2.133610 
1 1 1    9   25   18 o   86.983   0.8711   75.680   1.5137   76.841   2.2011   74.637   2.0850   87.614   1.2561   86.352   1.2073 1.262070 1.742229 
1 1 1    9   25   19 o   17.263   2.7752   3.1290   0.9367   3.2334   1.3361   3.0282   1.3135   17.548   3.9085   16.978   3.9407 0.5697937 5.550317 
1 1 1    9   25   20 o   79.384   1.0736   64.062   1.6426   59.425   2.6574   66.930   2.0896   77.005   1.7254   81.763   1.2778 -4.757645 2.147104 
1 1 1    9   25   21 o  150.399   0.9875  226.436   2.9696  230.698   4.2609  222.411   4.1410  151.773   1.4037  149.024   1.3894 2.748688 1.975033 
1 1 1    9   25   22 o   77.672   0.9345   60.081   1.4262   58.682   1.8416   62.175   2.2541   76.559   1.2027   78.785   1.4306 -2.225990 1.868972 
1 1 1    9   25   23 o   18.660   2.1596   3.5730   0.7840   3.9930   1.1113   3.1570   1.1061   19.915   2.7903   17.406   3.2971 2.508812 4.319273 
1 1 1    9   25   24 o   58.983   0.7952   34.830   0.9380   35.619   1.3317   34.053   1.3214   59.647   1.1163   58.320   1.1329 1.326988 1.590475 
1 1 1    9   25   25 o   33.722   1.1340   11.404   0.7647   11.537   1.0763   11.268   1.0866   33.922   1.5864   33.522   1.6207 0.3999062 2.267920 
1 1 1    9   25   26 o   14.642   2.4224   2.2645   0.6982   2.5002   0.9772   2.0187   0.9980   15.432   3.2663   13.851   3.5783 1.581463 4.844893 
1 1 1    9   25   27 o   12.683   2.8552   1.6127   0.8135   1.5993   1.1261   1.6274   1.1764   12.608   3.9914   12.758   4.0837 -0.1497707 5.710394 
1 1 1    9   25   28 o   48.055   0.9956   23.150   0.9568   22.944   1.3526   23.357   1.3538   47.840   1.4136   48.270   1.4023 -0.4300804 1.991173 
1 1 1    9   25   29 o   20.606   1.9842   4.2916   0.8174   4.4503   1.1633   4.1368   1.1489   20.985   2.7718   20.227   2.8400 0.7577477 3.968454 
1 1 1    9   25   30 o   43.694   1.0074   19.091   0.8789   20.554   1.2836   17.800   1.2060   45.266   1.4179   42.123   1.4315 3.143158 2.014854 
1 1 1    9   25   31 o   47.153   0.8592   22.233   0.8043   21.843   1.0700   22.739   1.2195   46.685   1.1460   47.620   1.2804 -0.9345703 1.718368 
1 1 1    9   25   32 o   25.249   1.3486   6.4184   0.6801   6.4476   0.9393   6.3863   0.9861   25.314   1.8554   25.184   1.9578 0.1294727 2.697282 
1 1 1    9   25   33 o   76.899   0.7513   59.255   1.1542   58.936   1.5940   59.607   1.6736   76.685   1.0393   77.113   1.0852 -0.4279251 1.502586 
1 1 1    9   25   34 o   65.924   0.7907   43.713   1.0296   44.412   1.3593   42.772   1.5768   66.560   1.0211   65.287   1.2076 1.272163 1.581452 
1 1 1    9   25   35 o   41.681   0.7725   17.415   0.6402   17.563   0.9602   17.297   0.8590   41.833   1.1477   41.529   1.0342 0.3037071 1.544941 
1 1 1    9   25   36 o   6.8167   2.0001   0.0053   0.4795  -0.5137   0.7031   0.4564   0.6555   5.7570   2.6471   7.8764   2.9991 -2.119409 4.000215 
1 1 1    9   25   37 o   10.888   2.0010   1.2669   0.4413   1.1309   0.6433   1.3878   0.6066   10.354   2.9582   11.423   2.6953 -1.069533 4.001955 
1 1 1    9   25   38 o   40.740   0.7277   16.812   0.5681   16.146   0.9408   17.194   0.7127   40.074   1.1738   41.406   0.8606 -1.331226 1.455451 
1 1 1    9   25   39 o   6.2312   1.7893  -0.0051   0.3905  -0.5612   0.5655   0.5017   0.5398   4.8759   2.2866   7.5864   2.7528 -2.710514 3.578633 
1 1 1    9   25   40 o   16.815   1.0812   2.8644   0.3620   3.2086   0.5177   2.5348   0.5065   17.814   1.4530   15.815   1.6014 1.998903 2.162359 
1 1 1    9   25   41 o   15.257   1.1267   2.3647   0.3436   2.4553   0.4866   2.2746   0.4854   15.553   1.5644   14.962   1.6220 0.5914307 2.253486 
1 1 1    9   25   42 o   31.078   0.7187   9.4205   0.4129   10.542   0.7614   8.9533   0.4914   32.307   1.1784   29.849   0.8231 2.457996 1.437364 
1 1 1    9   25   43 o   7.8389   1.6764   0.6383   0.2895   0.8197   0.4222   0.4773   0.3977   8.7065   2.3641   6.9714   2.3776 1.735099 3.352891 
1 1 1    9   25   44 o   6.3033   1.6117   0.3585   0.2617   0.3118   0.3843   0.3989   0.3573   6.1532   2.3087   6.4534   2.2494 -0.3002448 3.223355 
1 1 1    9   25   45 o   10.569   1.2353   1.1651   0.2542   1.0121   0.3473   1.3417   0.3731   9.7270   1.8522   11.411   1.6350 -1.683640 2.470582 
1 1 1    9   25   46 o   15.118   0.7655   2.2976   0.2302   2.6040   0.3465   2.0554   0.3081   16.011   1.0821   14.225   1.0829 1.786528 1.530900 
1 1 1    9   25   47 o   23.470   0.4806   5.5064   0.2237   5.8515   0.3430   5.2509   0.2951   24.097   0.7117   22.843   0.6459 1.254705 0.9611227 
1 1 1    9   25   48 o   6.1093   1.3059   0.3935   0.1864   0.1812   0.2721   0.5814   0.2560   4.9345   1.9190   7.2841   1.7716 -2.349588 2.611749 
1 1 1    9   25   49 o   4.3677   1.2379   0.1016   0.1692  -0.0056   0.2455   0.1985   0.2334   3.9275   1.6997   4.8079   1.8003 -0.8803830 2.475866 
1 1 1    9   25   50 o   14.422   0.5462   2.1341   0.1557   1.9168   0.2308   2.3155   0.2109   13.721   0.8410   15.123   0.6972 -1.401976 1.092376 
1 1 1    9   25   51 o   12.004   0.6070   1.4927   0.1438   1.2904   0.2105   1.6697   0.1969   11.205   0.9396   12.803   0.7689 -1.598323 1.214085 
1 1 1    9   25   52 f   6.6028   1.0624   0.4870   0.1364   0.5011   0.2072   0.4762   0.1811   6.6577   1.5782   6.5480   1.4227 0.1097422 2.124774 
1 1 1    9   25   53 o   6.5243   1.0132   0.4842   0.1289   0.4024   0.1859   0.5601   0.1790   5.9219   1.5509   7.1268   1.3041 -1.204935 2.026360 
1 1 1    9   25   54 o   14.266   0.3966   2.0702   0.1124   2.0583   0.1688   2.0796   0.1506   14.215   0.5937   14.317   0.5260 -0.1014700 0.7931651 
1 1 1    9   25   55 o   13.988   0.3734   2.0059   0.1026   1.8968   0.1584   2.0847   0.1346   13.633   0.5809   14.342   0.4693 -0.7098207 0.7468025 
1 1 1    9   25   56 f   2.8903   0.8925  -0.0010   0.0985  -0.0408   0.1432   0.0347   0.1357   2.7398   1.2356   3.0408   1.2881 -0.3010201 1.784936 
1 1 1    9   25   57 o   12.619   0.3964   1.7067   0.0868   1.4879   0.1658   1.7893   0.1019   11.947   0.6940   13.290   0.3833 -1.343794 0.7927898 
1 1 1    9   25   58 o   6.9842   0.5215   0.5319   0.0703   0.6455   0.0961   0.4012   0.1031   7.8726   0.6102   6.0958   0.8459 1.776809 1.043031 
1 1 1    9   25   59 o   7.3477   0.5070   0.6086   0.0677   0.6799   0.0838   0.4746   0.1149   8.1116   0.5166   6.5838   0.8725 1.527743 1.013927 
1 1 1    9   25   60 o   7.2506   0.7466   0.6724   0.0872   0.7756   0.1047   0.4384   0.1576   8.6108   0.6080   5.8904   1.3639 2.720356 1.493294 
1 1 1    9   25   61 o   5.4343   0.6870   0.3424   0.0647   0.3130   0.1205   0.3543   0.0768   5.0726   1.2038   5.7960   0.6622 -0.7234468 1.373938 
1 1 1    9   25   62 o   4.3128   0.4844   0.1968   0.0417   0.1949   0.0577   0.1989   0.0604   4.2957   0.6721   4.3300   0.6978 -0.3430700E-01 0.9688712 
1 1 1    9   25   63 o   4.1056   0.6628   0.2206   0.0530   0.2677   0.0630   0.1065   0.0981   5.0531   0.6232   3.1582   1.1699 1.894866 1.325528 
1 1 1    9   25   64 o   4.2723   0.7517   0.2153   0.0642   0.2429   0.0915   0.1886   0.0901   4.5646   1.0273   3.9800   1.0976 0.5845845 1.503341 
1 1 1    9   25   65 o   3.4964   0.7488   0.1412   0.0585   0.1840   0.0836   0.1002   0.0819   3.9558   1.0425   3.0369   1.0752 0.9188852 1.497620 
1 1 1    9   25   66 o   5.0164   0.5046   0.2676   0.0503   0.3045   0.0723   0.2329   0.0701   5.3682   0.6734   4.6645   0.7516 0.7036757 1.009161 
1 1 1    9   25   67 o   2.0268   0.6240  -0.0142   0.0502  -0.0647   0.0712   0.0355   0.0707   1.7064   0.8028   2.3472   0.9555 -0.6407583 1.247988 
1 1 1    9   26    0 o   55.776   1.2682   31.232   1.9961   31.232   1.9961   31.232   1.9961   55.776   1.7935   55.776   1.7935 0.000000 0.000000 
1 1 1    9   26    1 o   99.255   0.9122   98.612   1.7981   98.505   2.7077   98.697   2.4048   99.202   1.3647   99.309   1.2108 -0.1066666 1.824419 
1 1 1    9   26    2 o   42.083   1.2594   17.694   1.0586   16.861   1.4520   18.640   1.5466   41.029   1.7695   43.138   1.7927 -2.108402 2.518866 
1 1 1    9   26    3 o  132.279   0.8903  175.053   2.3546  172.462   3.2820  177.801   3.3799  131.271   1.2501  133.286   1.2679 -2.014832 1.780531 
1 1 1    9   26    4 o  106.933   0.9431  114.381   1.9787  114.075   2.5595  114.836   3.1195  106.765   1.1987  107.102   1.4563 -0.3364639 1.886202 
1 1 1    9   26    5 o   55.665   1.0177   31.044   1.1321   31.890   1.5848   30.163   1.6178   56.442   1.4039   54.889   1.4737 1.552700 2.035363 
1 1 1    9   26    6 o   74.294   0.8735   55.222   1.2973   54.640   1.8023   55.848   1.8688   73.889   1.2196   74.700   1.2509 -0.8106308 1.747032 
1 1 1    9   26    7 o   45.920   1.1305   21.122   1.0379   21.775   1.4671   20.469   1.4685   46.631   1.5730   45.209   1.6241 1.422104 2.261034 
1 1 1    9   26    8 o   86.275   0.8353   74.502   1.4410   75.891   2.0358   73.107   2.0400   87.081   1.1689   85.468   1.1934 1.613190 1.670518 
1 1 1    9   26    9 o   84.792   0.8391   71.843   1.4219   68.744   1.9658   75.243   2.0592   82.878   1.1860   86.707   1.1875 -3.829002 1.678283 
1 1 1    9   26   10 o   44.543   1.1198   19.877   0.9972   20.231   1.4002   19.513   1.4205   44.946   1.5576   44.139   1.6092 0.8076286 2.239576 
1 1 1    9   26   11 o  103.871   0.8889  107.955   1.8453  109.063   2.6656  106.935   2.5572  104.381   1.2769  103.361   1.2370 1.020210 1.777803 
1 1 1    9   26   12 o   73.080   0.9020   53.492   1.3174   52.588   1.8913   54.343   1.8361   72.479   1.3047   73.682   1.2459 -1.203056 1.804085 
1 1 1    9   26   13 o   25.868   1.8224   6.7314   0.9413   6.4311   1.3491   7.0162   1.3139   25.301   2.6661   26.435   2.4851 -1.133780 3.644757 
1 1 1    9   26   14 o  111.357   0.8986  124.035   1.9950  125.422   2.9487  122.864   2.7091  111.926   1.3172  110.788   1.2227 1.138214 1.797214 
1 1 1    9   26   15 o   77.287   0.9675   59.871   1.4937   63.014   2.1063   56.692   2.1184   79.333   1.3275   75.242   1.4078 4.091011 1.934960 
1 1 1    9   26   16 o   49.866   1.1528   24.918   1.1495   24.754   1.6401   25.077   1.6114   49.703   1.6499   50.029   1.6105 -0.3256950 2.305608 
1 1 1    9   26   17 o   49.084   1.1640   24.125   1.1414   24.504   1.6590   23.785   1.5728   49.448   1.6775   48.721   1.6141 0.7272453 2.327928 
1 1 1    9   26   18 o   29.303   1.7111   8.6297   1.0025   8.3733   1.4185   8.8856   1.4169   28.866   2.4571   29.740   2.3821 -0.8742428 3.422224 
1 1 1    9   26   19 o   77.612   0.8415   60.314   1.3061   59.791   1.8519   60.832   1.8424   77.277   1.1982   77.948   1.1818 -0.6715393 1.682953 
1 1 1    9   26   20 o  111.374   0.8895  124.262   1.9719  123.792   2.9328  124.650   2.6639  111.174   1.3190  111.574   1.1938 -0.4006653 1.779014 
1 1 1    9   26   21 o   26.609   1.5379   7.1104   0.8183   6.9608   1.1448   7.2666   1.1700   26.323   2.1745   26.895   2.1752 -0.5719948 3.075713 
1 1 1    9   26   22 o   99.424   0.8032   98.973   1.5969   97.172   2.2467  100.812   2.2702   98.509   1.1404  100.338   1.1313 -1.828781 1.606310 
1 1 1    9   26   23 o   12.162   2.6658   1.4320   0.7526   2.1339   1.0710   0.7471   1.0579   14.237   3.7203   10.087   3.8190 4.149739 5.331546 
1 1 1    9   26   24 o   21.451   1.7388   4.6387   0.7452   4.8403   1.0475   4.4323   1.0603   21.928   2.3886   20.975   2.5274 0.9529076 3.477525 
1 1 1    9   26   25 o   8.1237   2.4533  -0.0178   0.7068  -0.1216   1.0077   0.0826   0.9916   7.9521   3.4425   8.2954   3.4962 -0.3432589 4.906584 
1 1 1    9   26   26 o   14.691   2.3756   2.2773   0.6831   2.2492   0.9705   2.3050   0.9618   14.599   3.3865   14.784   3.3325 -0.1846027 4.751241 
1 1 1    9   26   27 o   31.492   1.1368   9.9591   0.7157   9.6209   1.0120   10.297   1.0122   30.955   1.6347   32.029   1.5801 -1.074163 2.273523 
1 1 1    9   26   28 f   26.158   1.2780   6.8823   0.6682   7.0991   0.9418   6.6624   0.9484   26.576   1.7718   25.740   1.8422 0.8357143 2.556003 
1 1 1    9   26   29 o   51.052   0.7623   26.126   0.7781   26.860   1.0965   25.382   1.1042   51.776   1.0589   50.328   1.0970 1.447933 1.524684 
1 1 1    9   26   30 o   28.181   1.0968   7.9454   0.6169   7.4122   0.8416   8.5648   0.9070   27.163   1.5491   29.199   1.5532 -2.035351 2.193616 
1 1 1    9   26   31 o   34.718   1.1462   12.132   0.7946   12.316   1.0978   11.930   1.1514   35.000   1.5683   34.435   1.6719 0.5649757 2.292342 
1 1 1    9   26   32 o   30.576   1.2321   9.4042   0.7525   9.1346   1.0323   9.7099   1.0991   30.113   1.7141   31.039   1.7705 -0.9262180 2.464267 
1 1 1    9   26   33 o   29.749   1.2040   8.8921   0.7120   7.6004   0.9780   10.349   1.0385   27.447   1.7817   32.051   1.6200 -4.604567 2.408064 
1 1 1    9   26   34 f   9.0799   2.4011   0.5791   0.6044   0.1846   0.8224   1.0423   0.8912   7.7692   3.2239   10.391   3.5591 -2.621431 4.802140 
1 1 1    9   26   35 o   21.251   1.2015   4.5591   0.5086   4.5545   0.6887   4.5646   0.7542   21.249   1.6205   21.254   1.7743 -0.5298615E-02 2.402960 
1 1 1    9   26   36 o   50.699   0.6675   25.847   0.6754   26.902   0.9382   24.712   0.9729   51.782   0.9059   49.616   0.9805 2.166592 1.334930 
1 1 1    9   26   37 o   19.124   1.1839   3.7244   0.4504   3.9707   0.6201   3.4495   0.6551   19.813   1.5650   18.436   1.7768 1.376432 2.367782 
1 1 1    9   26   38 o   40.475   0.6466   16.447   0.5232   16.232   0.7277   16.679   0.7529   40.202   0.9050   40.748   0.9238 -0.5461235 1.293241 
1 1 1    9   26   39 o   39.414   0.5963   15.580   0.4637   15.734   0.7188   15.471   0.6068   39.567   0.9084   39.262   0.7727 0.3052216 1.192580 
1 1 1    9   26   40 o   12.342   1.3162   1.6202   0.3065   1.1975   0.4401   2.0184   0.4271   10.591   2.1524   14.092   1.5155 -3.500580 2.632379 
1 1 1    9   26   41 o   33.439   0.6137   11.060   0.3782   11.741   0.6933   10.771   0.4513   34.123   1.0159   32.756   0.6889 1.367310 1.227478 
1 1 1    9   26   42 o   18.788   0.7796   3.5565   0.2924   3.3625   0.3987   3.7820   0.4300   18.237   1.0932   19.338   1.1117 -1.100594 1.559127 
1 1 1    9   26   43 o   10.611   1.1882   1.1746   0.2450   1.3446   0.3537   1.0178   0.3397   11.448   1.5448   9.7747   1.8058 1.673133 2.376399 
1 1 1    9   26   44 o   18.970   0.8013   3.6742   0.2836   3.7028   0.3448   3.6146   0.4983   19.142   0.9007   18.798   1.3255 0.3433628 1.602529 
1 1 1    9   26   45 o   10.562   0.9871   1.1575   0.2064   1.0083   0.2985   1.2943   0.2858   9.8783   1.5109   11.245   1.2707 -1.366676 1.974248 
1 1 1    9   26   46 o   16.376   0.5960   2.7023   0.1946   2.8560   0.2897   2.5760   0.2626   16.794   0.8626   15.958   0.8228 0.8355827 1.192066 
1 1 1    9   26   47 o   10.265   0.8656   1.0748   0.1768   1.1856   0.2670   0.9883   0.2360   10.727   1.2444   9.8036   1.2036 0.9236250 1.731251 
1 1 1    9   26   48 o   13.195   0.6168   1.7669   0.1620   1.8227   0.2425   1.7219   0.2178   13.374   0.9065   13.017   0.8365 0.3571577 1.233528 
1 1 1    9   26   49 o   4.3660   1.2223   0.0957   0.1671   0.2623   0.2450  -0.0491   0.2285   5.1459   1.8559   3.5861   1.5913 1.559855 2.444660 
1 1 1    9   26   50 o   4.4568   1.2048   0.1652   0.1509   0.2273   0.2204   0.1103   0.2071   4.8168   1.7578   4.0968   1.6483 0.7199545 2.409661 
1 1 1    9   26   51 o   4.1568   1.1604   0.1353   0.1418   0.1388   0.2085   0.1322   0.1935   4.2166   1.6692   4.0970   1.6124 0.1196394 2.320810 
1 1 1    9   26   52 o   14.201   0.4554   2.0671   0.1279   1.9881   0.1939   2.1279   0.1702   13.937   0.6955   14.466   0.5881 -0.5290003 0.9108527 
1 1 1    9   26   53 o   5.2685   1.0741   0.3253   0.1201   0.2830   0.1755   0.3625   0.1649   4.9473   1.5765   5.5898   1.4591 -0.6424508 2.148151 
1 1 1    9   26   54 o   9.2852   0.5409   0.8958   0.1003   0.8488   0.1426   0.9417   0.1410   9.0333   0.7895   9.5371   0.7394 -0.5037556 1.081718 
1 1 1    9   26   55 o   3.3841   0.9317   0.0937   0.0928   0.1464   0.1328   0.0434   0.1297   3.7434   1.3645   3.0249   1.2691 0.7185550 1.863404 
1 1 1    9   26   56 o   2.8491   0.8379   0.0349   0.0816  -0.0233   0.1146   0.0946   0.1160   2.4832   1.1133   3.2151   1.2526 -0.7318873 1.675838 
1 1 1    9   26   57 o   6.0374   0.7439   0.4410   0.0802   0.3448   0.1359   0.4924   0.0994   5.2727   1.2960   6.8020   0.7308 -1.529253 1.487814 
1 1 1    9   26   58 o   2.4250   0.7425   0.0008   0.0689   0.0548   0.0968  -0.0547   0.0981   2.7356   1.1169   2.1144   0.9786 0.6212795 1.484915 
1 1 1    9   26   59 o   3.6535   0.7734   0.1569   0.0618   0.1896   0.0883   0.1257   0.0864   3.9987   1.0794   3.3082   1.1079 0.6905200 1.546779 
1 1 1    9   26   60 f   2.4946   0.7146   0.0398   0.0568   0.0078   0.0814   0.0702   0.0793   2.2563   0.9775   2.7328   1.0426 -0.4764948 1.429162 
1 1 1    9   26   61 o   7.1729   0.3903   0.5341   0.0560   0.5283   0.0794   0.5398   0.0790   7.1319   0.5566   7.2138   0.5474 -0.8187771E-01 0.7806952 
1 1 1    9   26   62 o   4.8892   0.5489   0.2670   0.0501   0.2938   0.0650   0.2275   0.0788   5.2975   0.6130   4.4809   0.9106 0.8166595 1.097713 
1 1 1    9   26   63 o   5.2280   0.5925   0.2972   0.0619   0.2902   0.0870   0.3044   0.0882   5.1633   0.8426   5.2927   0.8331 -0.1294427 1.184918 
1 1 1    9   26   64 o   4.0307   0.6960   0.1888   0.0560   0.1592   0.0791   0.2186   0.0793   3.6860   1.0323   4.3754   0.9338 -0.6894341 1.391966 
1 1 1    9   26   65 o   2.5091   0.6996   0.0471   0.0530   0.0166   0.0752   0.0772   0.0747   2.2465   0.9555   2.7717   1.0222 -0.5251515 1.399284 
1 1 1    9   26   66 o   4.0437   0.5711   0.1814   0.0454   0.2654   0.0661   0.1067   0.0624   5.0175   0.6589   3.0699   0.9331 1.947630 1.142250 
1 1 1    9   27    0 o   94.397   1.1294   89.257   3.0134   89.257   3.0134   89.257   3.0134   94.397   1.5972   94.397   1.5972 0.000000 0.000000 
1 1 1    9   27    1 o   86.533   0.9075   74.885   1.5693   73.228   2.1681   76.710   2.2743   85.529   1.2675   87.536   1.2991 -2.007484 1.814944 
1 1 1    9   27    2 f   54.004   1.0774   29.208   1.1631   29.188   1.6192   29.229   1.6717   53.987   1.4996   54.022   1.5473 -0.3497696E-01 2.154725 
1 1 1    9   27    3 o   43.850   1.2331   19.285   1.0794   19.591   1.4883   18.944   1.5677   44.221   1.6828   43.479   1.8029 0.7421227 2.466162 
1 1 1    9   27    4 f   36.199   1.4696   13.114   1.0558   12.933   1.4039   13.350   1.6017   35.918   1.9543   36.480   2.1953 -0.5621605 2.939186 
1 1 1    9   27    5 o   54.876   1.0443   30.157   1.1455   30.145   1.5926   30.169   1.6489   54.866   1.4513   54.885   1.5021 -0.1934433E-01 2.088695 
1 1 1    9   27    6 o   67.937   0.9402   46.212   1.2764   46.273   1.7686   46.145   1.8440   67.986   1.3007   67.888   1.3581 0.9805298E-01 1.880490 
1 1 1    9   27    7 o  100.449   1.1091  101.083   2.1781  101.131   2.8002  101.009   3.4659  100.497   1.3932  100.401   1.7260 0.9604645E-01 2.218140 
1 1 1    9   27    8 o  101.498   0.9553  103.005   1.9352  105.340   2.8416  100.985   2.6428  102.566   1.3853  100.431   1.3157 2.135612 1.910517 
1 1 1    9   27    9 o   23.474   2.1214   5.5511   0.9940   5.4541   1.4444   5.6383   1.3700   23.274   3.1030   23.674   2.8935 -0.4004135 4.242772 
1 1 1    9   27   10 o   18.508   2.7123   3.6029   0.9871   2.5927   1.4163   4.5570   1.3764   15.750   4.3536   21.265   3.2363 -5.514553 5.424693 
1 1 1    9   27   11 o   76.554   0.9508   58.683   1.4558   59.092   2.0689   58.281   2.0488   76.818   1.3466   76.290   1.3428 0.5284882 1.901693 
1 1 1    9   27   12 o   46.969   1.2189   22.112   1.1431   22.099   1.5710   22.127   1.6663   46.957   1.6728   46.981   1.7734 -0.2344131E-01 2.437850 
1 1 1    9   27   13 o   33.634   1.5030   11.358   1.0086   11.410   1.3808   11.300   1.4768   33.721   2.0475   33.548   2.2010 0.1725426 3.006048 
1 1 1    9   27   14 o   28.679   1.7473   8.2608   1.0018   7.9274   1.3949   8.6160   1.4396   28.082   2.4836   29.277   2.4585 -1.195797 3.494656 
1 1 1    9   27   15 o   10.578   2.7954   0.8113   0.8076   0.4515   1.1184   1.2033   1.1674   9.5801   3.8405   11.576   4.0630 -1.995690 5.590810 
1 1 1    9   27   16 o   42.836   1.0581   18.388   0.9056   18.396   1.2533   18.379   1.3100   42.847   1.4625   42.824   1.5295 0.2318573E-01 2.116220 
1 1 1    9   27   17 o   49.049   0.9412   24.121   0.9223   24.706   1.2857   23.501   1.3239   49.664   1.2943   48.433   1.3667 1.231026 1.882356 
1 1 1    9   27   18 o   45.371   0.9879   20.629   0.8959   20.701   1.2473   20.553   1.2877   45.453   1.3721   45.288   1.4217 0.1650620 1.975817 
1 1 1    9   27   19 o   21.732   1.7604   4.7587   0.7645   4.9374   1.0748   4.5758   1.0876   22.149   2.4264   21.315   2.5512 0.8337193 3.520821 
1 1 1    9   27   20 o   35.075   1.1481   12.315   0.8040   13.408   1.1636   11.316   1.1121   36.564   1.5912   33.586   1.6556 2.977192 2.296284 
1 1 1    9   27   21 o   18.859   1.9807   3.6814   0.7188   4.2619   1.0019   3.0658   1.0319   20.571   2.4353   17.147   3.1246 3.424067 3.961491 
1 1 1    9   27   22 o   47.268   0.8790   22.386   0.8307   22.337   1.1612   22.437   1.1889   47.216   1.2297   47.320   1.2562 -0.1042175 1.757924 
1 1 1    9   27   23 o   68.712   0.7643   47.291   1.0489   47.286   1.4462   47.295   1.5236   68.712   1.0524   68.712   1.1087 -0.3509521E-03 1.528640 
1 1 1    9   27   24 o   48.334   0.9167   23.311   0.8737   22.779   1.1378   24.075   1.3640   47.675   1.1933   48.994   1.3920 -1.319069 1.833462 
1 1 1    9   27   25 o   23.596   1.4044   5.6126   0.6612   5.7560   0.9124   5.4538   0.9597   23.920   1.9071   23.272   2.0620 0.6482258 2.808705 
1 1 1    9   27   26 o   25.919   1.2486   6.7494   0.6469   6.4675   0.9022   7.0476   0.9280   25.361   1.7788   26.477   1.7526 -1.115225 2.497101 
1 1 1    9   27   27 o   40.601   0.8280   16.519   0.6722   17.089   0.9609   15.973   0.9406   41.287   1.1637   39.915   1.1783 1.372292 1.656065 
1 1 1    9   27   28 o   24.234   1.2279   5.9130   0.5948   5.7267   0.8451   6.0959   0.8373   23.852   1.7716   24.615   1.7008 -0.7631912 2.455833 
1 1 1    9   27   29 o   34.390   0.8749   11.872   0.6016   11.628   0.8518   12.115   0.8498   34.036   1.2514   34.745   1.2230 -0.7081451 1.749737 
1 1 1    9   27   30 o   20.742   1.2807   4.3439   0.5305   4.0734   0.7496   4.6153   0.7509   20.089   1.8658   21.395   1.7548 -1.305950 2.561346 
1 1 1    9   27   31 o   53.133   0.6305   28.273   0.6696   27.644   0.9275   28.957   0.9678   52.518   0.8830   53.748   0.9003 -1.230484 1.261082 
1 1 1    9   27   32 o   51.769   0.6019   26.862   0.6231   26.536   0.8814   27.188   0.8810   51.454   0.8565   52.084   0.8457 -0.6292801 1.203702 
1 1 1    9   27   33 o   33.239   0.7340   11.083   0.4877   11.534   0.6991   10.655   0.6807   33.899   1.0312   32.579   1.0447 1.319870 1.467904 
1 1 1    9   27   34 o   33.918   0.6939   11.551   0.4706   11.550   0.6733   11.552   0.6579   33.915   0.9927   33.921   0.9698 -0.5962372E-02 1.387774 
1 1 1    9   27   35 o   40.893   0.6660   16.814   0.5440   17.297   0.7567   16.299   0.7825   41.506   0.9116   40.280   0.9713 1.226284 1.332063 
1 1 1    9   27   36 o   6.5414   1.9523   0.0244   0.4496   0.3115   0.6301  -0.2733   0.6417   7.2505   2.8919   5.8324   2.6236 1.418130 3.904659 
1 1 1    9   27   37 o   15.781   1.3486   2.5468   0.4256   2.4868   0.6005   2.6074   0.6032   15.591   1.9257   15.971   1.8884 -0.3805933 2.697109 
1 1 1    9   27   38 o   20.720   1.0478   4.3760   0.4320   4.8653   0.6100   3.8835   0.6120   21.905   1.3923   19.534   1.5663 2.370306 2.095693 
1 1 1    9   27   39 o   38.609   0.6120   15.037   0.4604   14.817   0.7369   15.179   0.5897   38.349   0.9608   38.869   0.7585 -0.5205116 1.224085 
1 1 1    9   27   40 o   27.454   0.7126   7.5955   0.3780   7.6530   0.6215   7.5617   0.4762   27.504   1.1298   27.404   0.8688 0.9991837E-01 1.425277 
1 1 1    9   27   41 f   25.468   0.5903   6.5355   0.3007   6.4598   0.4265   6.6102   0.4239   25.320   0.8422   25.616   0.8274 -0.2965050 1.180635 
1 1 1    9   27   42 o   22.701   0.6243   5.2086   0.2822   5.2479   0.3826   5.1616   0.4180   22.806   0.8387   22.596   0.9251 0.2100105 1.248684 
1 1 1    9   27   43 o   5.0866   1.5590  -0.0487   0.2730  -0.1541   0.3284   0.1870   0.4910   4.1039   1.8598   6.0693   2.5027 -1.965369 3.118093 
1 1 1    9   27   44 o   9.0489   1.1763   0.8781   0.2062   0.7016   0.2921   1.0536   0.2912   8.0044   1.8587   10.093   1.4424 -2.089054 2.352681 
1 1 1    9   27   45 o   11.780   0.8061   1.4292   0.1884   1.3540   0.2800   1.4914   0.2547   11.475   1.2201   12.086   1.0539 -0.6102343 1.612236 
1 1 1    9   27   46 o   9.9394   0.9083   1.0118   0.1795   1.1534   0.2713   0.9015   0.2394   10.550   1.2859   9.3284   1.2832 1.221972 1.816587 
1 1 1    9   27   47 f   8.7570   1.0006   0.8073   0.1689   1.0168   0.2541   0.6415   0.2261   9.8616   1.2884   7.6523   1.5313 2.209259 2.001224 
1 1 1    9   27   48 o   8.7477   0.9609   0.8115   0.1668   0.8077   0.2512   0.8145   0.2231   8.6974   1.4442   8.7981   1.2678 -0.1006927 1.921746 
1 1 1    9   27   49 o   15.434   0.4989   2.4370   0.1526   2.3470   0.2291   2.5088   0.2047   15.156   0.7558   15.712   0.6515 -0.5567455 0.9977908 
1 1 1    9   27   50 o   9.0394   0.7676   0.8564   0.1383   0.9188   0.2059   0.8051   0.1867   9.3300   1.1037   8.7488   1.0673 0.5812120 1.535281 
1 1 1    9   27   51 o   3.3628   1.0150   0.0312   0.1204   0.0449   0.1767   0.0192   0.1646   3.4731   1.4705   3.2525   1.3994 0.2206242 2.029924 
1 1 1    9   27   52 o   7.4360   0.7875   0.6219   0.1081   0.4116   0.1550   0.8207   0.1507   6.0055   1.3261   8.8664   0.8499 -2.860983 1.575030 
1 1 1    9   27   53 f   4.5556   0.9677   0.2377   0.0996   0.3243   0.1405   0.1502   0.1412   5.2818   1.3301   3.8294   1.4060 1.452358 1.935418 
1 1 1    9   27   54 o   3.0825   0.9050   0.0561   0.0920   0.0681   0.1289   0.0435   0.1314   3.1467   1.2872   3.0184   1.2726 0.1283140 1.810071 
1 1 1    9   27   55 o   3.1010   0.8603   0.0729   0.0819   0.1458   0.1173   0.0035   0.1145   3.5982   1.2856   2.6039   1.1437 0.9942980 1.720689 
1 1 1    9   27   56 o   2.7456   0.8179   0.0420   0.0770   0.0219   0.1121   0.0599   0.1059   2.6508   1.1479   2.8404   1.1654 -0.1895926 1.635780 
1 1 1    9   27   57 o   4.6033   0.7801   0.2747   0.0761   0.1357   0.1254   0.3558   0.0958   3.4866   1.3165   5.7200   0.8373 -2.233480 1.560148 
1 1 1    9   27   58 o   4.8746   0.6844   0.2601   0.0650   0.3476   0.1019   0.2000   0.0844   5.6148   0.9073   4.1345   1.0249 1.480311 1.368857 
1 1 1    9   27   59 o   8.6856   0.3213   0.7941   0.0539   0.6784   0.0841   0.8747   0.0702   8.1012   0.5191   9.2700   0.3786 -1.168738 0.6425088 
1 1 1    9   27   60 o   4.5427   0.5419   0.2271   0.0473   0.2713   0.0662   0.1813   0.0674   5.0753   0.6526   4.0102   0.8654 1.065076 1.083835 
1 1 1    9   27   61 o   2.9004   0.6375   0.0902   0.0454   0.0293   0.0666   0.1431   0.0621   2.2507   0.9240   3.5501   0.8786 -1.299387 1.275005 
1 1 1    9   27   62 f   2.4288   0.6813   0.0461   0.0485   0.0529   0.0611   0.0344   0.0800   2.4234   0.9175   2.4341   1.0074 -0.1076365E-01 1.362581 
1 1 1    9   27   63 o   1.9472   0.6229  -0.0230   0.0507  -0.0190   0.0645  -0.0297   0.0821   1.8554   0.8332   2.0390   0.9261 -0.1835674 1.245805 
1 1 1    9   27   64 o   2.3611   0.6744   0.0267   0.0520  -0.0206   0.0728   0.0760   0.0743   1.9646   0.8836   2.7576   1.0191 -0.7929710 1.348809 
1 1 1    9   27   65 o   2.4885   0.6708   0.0556   0.0464   0.0561   0.0650   0.0550   0.0663   2.4887   0.9451   2.4883   0.9522 0.4019737E-03 1.341638 
1 1 1    9   28    0 o  104.844   0.9398  110.054   2.7860  110.054   2.7860  110.054   2.7860  104.844   1.3291  104.844   1.3291 0.000000 0.000000 
1 1 1    9   28    1 o   81.586   0.9167   66.666   1.4797   66.738   1.9548   66.570   2.2643   81.646   1.1971   81.526   1.3887 0.1197662 1.833461 
1 1 1    9   28    2 o   68.465   1.0783   46.979   1.4759   46.327   2.1081   47.606   2.0669   67.997   1.5502   68.933   1.4992 -0.9365616 2.156545 
1 1 1    9   28    3 o   54.331   1.2238   29.652   1.2886   29.836   1.6346   29.349   2.0943   54.571   1.4976   54.091   1.9359 0.4804688 2.447610 
1 1 1    9   28    4 o   41.848   1.2351   17.572   1.0329   17.005   1.4738   18.119   1.4481   41.182   1.7894   42.514   1.7030 -1.331738 2.470282 
1 1 1    9   28    5 f   84.885   0.8888   72.118   1.5060   72.665   2.2034   71.638   2.0632   85.183   1.2933   84.586   1.2196 0.5972977 1.777674 
1 1 1    9   28    6 o   33.786   1.4927   11.450   1.0082   11.782   1.4519   11.141   1.4010   34.258   2.1191   33.314   2.1028 0.9442635 2.985299 
1 1 1    9   28    7 o   53.867   1.0352   29.074   1.1149   28.254   1.5737   29.899   1.5798   53.103   1.4818   54.630   1.4459 -1.526424 2.070309 
1 1 1    9   28    8 o   14.101   2.8895   1.9442   0.9141   3.0483   1.3376   0.9765   1.2522   17.002   3.9965   11.200   4.1743 5.801526 5.779025 
1 1 1    9   28    9 o   54.283   1.0005   29.521   1.0861   29.439   1.5253   29.605   1.5468   54.208   1.4069   54.359   1.4227 -0.1512299 2.000901 
1 1 1    9   28   10 o   42.121   1.0611   17.779   0.8931   17.759   1.2367   17.801   1.2912   42.098   1.4688   42.144   1.5319 -0.4523468E-01 2.122224 
1 1 1    9   28   11 o  145.878   0.8882  213.036   2.5885  211.138   3.5691  215.143   3.7595  145.197   1.2291  146.558   1.2826 -1.360687 1.776428 
1 1 1    9   28   12 o   52.231   0.8810   27.321   0.9202   27.105   1.2888   27.545   1.3143   52.021   1.2387   52.441   1.2532 -0.4201317 1.762053 
1 1 1    9   28   13 o   55.336   0.8288   30.666   0.9172   30.840   1.2961   30.491   1.2982   55.494   1.1678   55.178   1.1764 0.3157387 1.657627 
1 1 1    9   28   14 o   48.404   0.9069   23.389   0.8761   22.224   1.1931   24.753   1.2907   47.101   1.2665   49.706   1.2983 -2.605652 1.813786 
1 1 1    9   28   15 o   57.830   0.7958   33.486   0.9204   33.117   1.2904   33.867   1.3131   57.506   1.1220   58.153   1.1290 -0.6469040 1.591699 
1 1 1    9   28   16 o   46.321   0.8720   21.494   0.8078   21.291   1.1388   21.699   1.1460   46.101   1.2351   46.540   1.2312 -0.4392433 1.743973 
1 1 1    9   28   17 o   12.520   2.5180   1.6293   0.6701   1.9802   0.9386   1.2645   0.9571   13.706   3.4292   11.333   3.6882 2.372773 5.036046 
1 1 1    9   28   18 o   44.665   0.8755   19.977   0.7816   18.989   1.0916   21.016   1.1194   43.532   1.2538   45.799   1.2221 -2.267139 1.750929 
1 1 1    9   28   19 o   47.378   0.8739   22.553   0.8258   21.397   1.1922   23.619   1.1449   46.203   1.2901   48.552   1.1791 -2.348709 1.747759 
1 1 1    9   28   20 o   16.681   2.0287   2.9100   0.6473   3.6773   0.9175   2.1494   0.9135   19.093   2.4027   14.269   3.2694 4.824378 4.057321 
1 1 1    9   28   21 o   65.314   0.6926   42.728   0.9047   43.129   1.2771   42.323   1.2819   65.623   0.9731   65.005   0.9860 0.6178055 1.385296 
1 1 1    9   28   22 o   26.465   1.1855   7.0384   0.6274   7.1672   0.8860   6.9089   0.8885   26.709   1.6587   26.221   1.6943 0.4883575 2.371065 
1 1 1    9   28   23 o   48.773   0.7617   23.835   0.7423   23.786   1.0277   23.889   1.0734   48.723   1.0546   48.824   1.0992 -0.1008224 1.523320 
1 1 1    9   28   24 o   21.806   1.3826   4.8131   0.6000   5.1674   0.8305   4.4262   0.8678   22.659   1.8326   20.952   2.0708 1.706579 2.765247 
1 1 1    9   28   25 o  115.681   0.7106  134.094   1.6440  135.031   2.3467  133.191   2.3037  116.076   1.0108  115.285   0.9991 0.7909088 1.421296 
1 1 1    9   28   26 o   33.762   0.9949   11.446   0.6711   11.312   0.9250   11.595   0.9751   33.556   1.3783   33.968   1.4353 -0.4116859 1.989884 
1 1 1    9   28   27 o   43.268   0.7139   18.774   0.6177   19.076   0.8726   18.471   0.8746   43.618   1.0003   42.918   1.0190 0.6999397 1.427877 
1 1 1    9   28   28 o   14.448   1.7940   2.2013   0.4963   2.7896   0.7010   1.6100   0.7028   16.596   2.1120   12.300   2.9006 4.295460 3.588030 
1 1 1    9   28   29 o   8.5935   2.1598   0.6599   0.4686   0.5471   0.6652   0.7710   0.6601   8.2074   3.0457   8.9796   3.0631 -0.7722416 4.319595 
1 1 1    9   28   30 o   59.380   0.5739   35.335   0.6815   35.839   0.9678   34.839   0.9598   59.800   0.8092   58.959   0.8139 0.8410378 1.147713 
1 1 1    9   28   31 o   26.315   0.8658   6.9698   0.4554   6.7447   0.6480   7.1895   0.6402   25.891   1.2513   26.738   1.1971 -0.8470535 1.731690 
1 1 1    9   28   32 o   14.737   1.3915   2.2076   0.4097   2.3589   0.5898   2.0665   0.5695   15.229   1.9365   14.246   1.9987 0.9827919 2.783018 
1 1 1    9   28   33 o   23.823   0.8553   5.7170   0.4074   5.7313   0.5839   5.7035   0.5687   23.850   1.2241   23.796   1.1949 0.5372620E-01 1.710587 
1 1 1    9   28   34 o   34.198   0.6143   11.744   0.4202   11.814   0.5974   11.676   0.5910   34.299   0.8709   34.098   0.8666 0.2009735 1.228648 
1 1 1    9   28   35 o   6.1527   1.7592   0.1902   0.3355   0.2166   0.4810   0.1652   0.4683   6.2713   2.5167   6.0341   2.4586 0.2372384 3.518358 
1 1 1    9   28   36 o   5.7240   1.6762   0.1138   0.3139   0.0886   0.4478   0.1380   0.4402   5.6627   2.3662   5.7852   2.3749 -0.1224818 3.352446 
1 1 1    9   28   37 o   9.5246   1.6074   0.9944   0.3071   0.7153   0.4421   1.2547   0.4269   8.1957   2.4831   10.853   2.0418 -2.657763 3.214802 
1 1 1    9   28   38 f   31.031   0.5719   9.7032   0.3539   9.4676   0.5174   9.9102   0.4850   30.668   0.8436   31.393   0.7724 -0.7253494 1.143815 
1 1 1    9   28   39 o   20.353   0.8177   4.2081   0.3323   3.9599   0.4717   4.4529   0.4683   19.747   1.1943   20.960   1.1172 -1.213142 1.635376 
1 1 1    9   28   40 o   26.475   0.7513   7.0857   0.3857   7.2151   0.6299   7.0082   0.4878   26.623   1.1831   26.328   0.9263 0.2943649 1.502619 
1 1 1    9   28   41 o   9.0157   1.6286   0.8957   0.2974   0.7027   0.4059   1.1193   0.4370   7.9791   2.3720   10.052   2.2322 -2.073259 3.257109 
1 1 1    9   28   42 o   8.1976   1.5495   0.7729   0.2737   1.0316   0.3637   0.4350   0.4157   9.7176   1.9403   6.6775   2.4163 3.040120 3.098900 
1 1 1    9   28   43 o   7.1669   1.4752   0.5562   0.2324   0.7703   0.3376   0.3634   0.3204   8.3020   2.0442   6.0317   2.1274 2.270333 2.950404 
1 1 1    9   28   44 o   21.678   0.5203   4.7421   0.2253   4.9782   0.3294   4.5344   0.3088   22.182   0.7424   21.175   0.7293 1.007523 1.040646 
1 1 1    9   28   45 o   11.808   0.8596   1.4475   0.2021   1.6324   0.2909   1.2750   0.2810   12.557   1.1583   11.060   1.2704 1.497475 1.719161 
1 1 1    9   28   46 f   22.618   0.5068   5.2087   0.2285   5.3441   0.3131   5.0545   0.3341   22.950   0.6822   22.286   0.7496 0.6639366 1.013530 
1 1 1    9   28   47 o   5.8144   1.2555   0.3657   0.1595   0.5052   0.2507   0.2709   0.2068   6.5973   1.8346   5.0315   1.7144 1.565773 2.510964 
1 1 1    9   28   48 o   6.9435   0.9791   0.5340   0.1310   0.5851   0.1932   0.4905   0.1782   7.2598   1.3802   6.6272   1.3892 0.6326017 1.958225 
1 1 1    9   28   49 o   11.221   0.5430   1.2954   0.1207   1.3061   0.1838   1.2873   0.1601   11.240   0.8177   11.202   0.7147 0.3816891E-01 1.086021 
1 1 1    9   28   50 f   3.9805   1.0654   0.1509   0.1166   0.1327   0.1686   0.1675   0.1614   3.8830   1.5105   4.0780   1.5028 -0.1950028 2.130741 
1 1 1    9   28   51 o   3.4307   0.9901   0.0744   0.1080   0.1167   0.1567   0.0361   0.1491   3.6893   1.4512   3.1721   1.3472 0.5171602 1.980175 
1 1 1    9   28   52 o   10.830   0.4443   1.2100   0.0961   1.1885   0.1391   1.2296   0.1329   10.727   0.6484   10.932   0.6078 -0.2050467 0.8886908 
1 1 1    9   28   53 o   6.1285   0.7403   0.4196   0.0890   0.4242   0.1255   0.4149   0.1261   6.2144   1.0096   6.0426   1.0829 0.1717968 1.480517 
1 1 1    9   28   54 o   2.4115   0.7723  -0.0404   0.0821   0.0162   0.1164  -0.0965   0.1159   2.6662   1.1622   2.1567   1.0173 0.5094976 1.544532 
1 1 1    9   28   55 o   2.5648   0.7837   0.0189   0.0737   0.0330   0.1037   0.0045   0.1048   2.6437   1.1233   2.4858   1.0930 0.1579230 1.567321 
1 1 1    9   28   56 o   5.2308   0.6721   0.3185   0.0668   0.2172   0.0965   0.4112   0.0924   4.2602   1.1188   6.2014   0.7451 -1.941206 1.344170 
1 1 1    9   28   57 o   6.6760   0.4242   0.4633   0.0560   0.3751   0.0764   0.5655   0.0822   5.9738   0.6397   7.3782   0.5573 -1.404383 0.8483995 
1 1 1    9   28   58 o   3.0454   0.7241   0.1028   0.0530   0.1258   0.0732   0.0774   0.0770   3.3036   1.0124   2.7873   1.0357 0.5163453 1.448291 
1 1 1    9   28   59 f   2.2303   0.6810   0.0048   0.0571  -0.0464   0.0920   0.0370   0.0728   2.0778   0.9562   2.3827   0.9700 -0.3048544 1.362077 
1 1 1    9   28   60 o   7.0609   0.3119   0.4998   0.0425   0.5523   0.0714   0.4708   0.0530   7.3240   0.4873   6.7978   0.3895 0.5262370 0.6238912 
1 1 1    9   28   61 o   2.1356   0.6276   0.0136   0.0466   0.0506   0.0635  -0.0296   0.0686   2.4187   0.9301   1.8525   0.8428 0.5662138 1.255132 
1 1 1    9   28   62 o   2.1651   0.6639   0.0017   0.0525  -0.0142   0.0680   0.0251   0.0826   1.9393   0.8638   2.3908   1.0085 -0.4515285 1.327893 
1 1 1    9   28   63 o   3.0133   0.7096   0.1011   0.0501   0.1037   0.0700   0.0985   0.0717   3.0411   0.9976   2.9855   1.0093 0.5560827E-01 1.419137 
1 1 1    9   29    0 o   44.791   1.1448   20.169   1.4462   20.169   1.4462   20.169   1.4462   44.791   1.6190   44.791   1.6190 0.000000 0.000000 
1 1 1    9   29    1 o   45.576   1.1809   20.897   1.0730   22.087   1.4904   19.616   1.5462   46.934   1.5877   44.218   1.7484 2.715908 2.361717 
1 1 1    9   29    2 o   20.320   2.8807   4.2788   1.0812   4.2705   1.3144   4.2962   1.9012   20.552   3.1978   20.088   4.7924 0.4649067 5.761359 
1 1 1    9   29    3 o   56.396   0.9932   31.907   1.1188   33.644   1.5777   30.149   1.5868   57.946   1.3613   54.846   1.4466 3.099380 1.986394 
1 1 1    9   29    4 o   54.622   0.9650   29.899   1.0541   30.347   1.4902   29.450   1.4914   55.033   1.3539   54.212   1.3755 0.8209648 1.930042 
1 1 1    9   29    5 o  109.522   0.8441  120.129   1.8488  121.672   2.6290  118.618   2.6004  110.219   1.1926  108.826   1.1948 1.392227 1.688123 
1 1 1    9   29    6 o   81.003   0.7369   65.668   1.1935   64.173   1.6684   67.235   1.7081   80.060   1.0420   81.947   1.0422 -1.887825 1.473704 
1 1 1    9   29    7 o   16.818   2.2132   2.9183   0.7273   3.2544   1.0308   2.5852   1.0263   17.956   2.8704   15.680   3.3696 2.276415 4.426419 
1 1 1    9   29    8 o   64.273   0.8427   41.381   1.0725   41.401   1.4205   41.353   1.6357   64.299   1.1046   64.247   1.2730 0.5195618E-01 1.685430 
1 1 1    9   29    9 o   71.769   0.7452   51.573   1.0696   51.305   1.5062   51.845   1.5190   71.581   1.0521   71.956   1.0555 -0.3755951 1.490312 
1 1 1    9   29   10 o   10.735   2.6600   1.0414   0.7073   1.0405   0.9955   1.0422   1.0052   10.722   3.7531   10.748   3.7704 -0.2612877E-01 5.319943 
1 1 1    9   29   11 f   60.162   0.7829   36.224   0.9417   37.378   1.3520   35.137   1.3124   61.091   1.1066   59.232   1.1079 1.859016 1.565845 
1 1 1    9   29   12 o   11.748   2.6208   1.3654   0.6972   1.0454   0.9683   1.7100   1.0048   10.673   3.7047   12.824   3.7080 -2.150916 5.241575 
1 1 1    9   29   13 o   57.890   0.7806   33.565   0.9037   34.223   1.2836   32.918   1.2726   58.453   1.0980   57.327   1.1099 1.126720 1.561232 
1 1 1    9   29   14 f   79.038   0.7110   62.527   1.1236   61.031   1.5678   64.108   1.6112   78.066   1.0042   80.010   1.0069 -1.943893 1.422023 
1 1 1    9   29   15 o   47.851   0.8290   22.945   0.7934   23.203   1.1213   22.686   1.1227   48.121   1.1650   47.580   1.1798 0.5407448 1.658071 
1 1 1    9   29   16 o   43.059   0.8569   18.583   0.7379   18.528   1.0359   18.639   1.0513   42.995   1.2047   43.123   1.2190 -0.1280212 1.713838 
1 1 1    9   29   17 f   63.606   0.7000   40.511   0.8903   39.782   1.2468   41.269   1.2719   63.022   0.9891   64.189   0.9907 -1.166515 1.399985 
1 1 1    9   29   18 o   25.766   1.2231   6.6712   0.6300   6.6087   0.8764   6.7380   0.9064   25.643   1.7088   25.890   1.7504 -0.2464218 2.446189 
1 1 1    9   29   19 o   70.329   0.7032   49.582   0.9857   49.147   1.4528   49.954   1.3418   70.037   1.0372   70.621   0.9500 -0.5836639 1.406500 
1 1 1    9   29   20 o   53.866   0.7250   29.072   0.7810   29.212   1.1143   28.937   1.0949   53.993   1.0319   53.740   1.0187 0.2534256 1.450047 
1 1 1    9   29   21 o   65.007   0.6641   42.337   0.8634   42.478   1.2229   42.197   1.2192   65.115   0.9390   64.900   0.9393 0.2156448 1.328174 
1 1 1    9   29   22 o   22.960   1.2770   5.3109   0.5864   5.2776   0.8246   5.3450   0.8340   22.888   1.8015   23.033   1.8104 -0.1447506 2.553993 
1 1 1    9   29   23 o   39.818   0.7841   15.901   0.6244   15.704   0.8760   16.106   0.8902   39.566   1.1069   40.070   1.1108 -0.5031967 1.568201 
1 1 1    9   29   24 o   21.168   1.2693   4.5159   0.5370   4.4026   0.7426   4.6401   0.7775   20.892   1.7772   21.444   1.8128 -0.5522137 2.538619 
1 1 1    9   29   25 o   19.338   1.3315   3.8186   0.5036   4.7985   0.7197   2.8784   0.7049   21.819   1.6492   16.858   2.0907 4.960350 2.662909 
1 1 1    9   29   26 o   36.953   0.7436   13.692   0.5490   14.597   0.7873   12.836   0.7660   38.143   1.0320   35.764   1.0709 2.379028 1.487235 
1 1 1    9   29   27 o   22.738   1.0434   5.2137   0.4739   5.5088   0.6684   4.9156   0.6718   23.391   1.4289   22.086   1.5210 1.305132 2.086862 
1 1 1    9   29   28 f   36.103   0.7041   13.071   0.5076   12.040   0.7062   14.172   0.7300   34.629   1.0197   37.578   0.9714 -2.948902 1.408298 
1 1 1    9   29   29 o   32.294   0.7343   10.483   0.4741   10.357   0.6786   10.602   0.6626   32.102   1.0569   32.486   1.0198 -0.3833885 1.468694 
1 1 1    9   29   30 f   5.9880   1.8167  -0.0079   0.3905   0.0314   0.5518  -0.0473   0.5528   6.0894   2.5891   5.8867   2.5490 0.2027001 3.633327 
1 1 1    9   29   31 o   6.4067   1.7618   0.0895   0.3677  -0.4357   0.5175   0.6247   0.5224   4.8081   2.2339   8.0052   2.7249 -3.197157 3.523554 
1 1 1    9   29   32 o   8.9460   1.8422   0.8529   0.3511   0.7490   0.5019   0.9523   0.4913   8.4797   2.6616   9.4123   2.5477 -0.9326048 3.684377 
1 1 1    9   29   33 o   19.596   0.8903   3.8883   0.3484   3.7143   0.4981   4.0549   0.4875   19.159   1.3000   20.033   1.2167 -0.8737640 1.780511 
1 1 1    9   29   34 o   33.166   0.5775   11.061   0.3829   10.710   0.5422   11.410   0.5408   32.638   0.8307   33.693   0.8026 -1.054935 1.155079 
1 1 1    9   29   35 o   11.871   1.3290   1.4644   0.3067   1.6955   0.4490   1.2622   0.4200   12.853   1.7468   10.890   2.0033 1.963202 2.657940 
1 1 1    9   29   36 o   30.444   0.5439   9.3191   0.3310   9.3966   0.4780   9.2477   0.4587   30.563   0.7820   30.326   0.7562 0.2373943 1.087853 
1 1 1    9   29   37 o   21.880   0.6431   4.8312   0.2812   4.8644   0.4056   4.8004   0.3903   21.949   0.9240   21.811   0.8948 0.1382084 1.286223 
1 1 1    9   29   38 o   6.6719   1.6289   0.3981   0.2644   0.6569   0.4265   0.2364   0.3370   7.7844   2.4554   5.5594   2.1411 2.224980 3.257810 
1 1 1    9   29   39 o   15.426   0.8790   2.4159   0.2613   2.4968   0.4343   2.3700   0.3272   15.583   1.3936   15.268   1.0715 0.3149691 1.757930 
1 1 1    9   29   40 o   11.518   1.0909   1.3505   0.2457   1.5132   0.3994   1.2514   0.3117   12.031   1.6600   11.006   1.4159 1.024805 2.181857 
1 1 1    9   29   41 o   8.0323   1.5755   0.7039   0.2617   0.5544   0.3415   0.9164   0.4072   7.0832   2.1899   8.9813   2.2658 -1.898070 3.151054 
1 1 1    9   29   42 o   6.1330   1.5713   0.3630   0.2566   0.5059   0.3481   0.1928   0.3798   6.7914   2.2243   5.4745   2.2200 1.316820 3.142622 
1 1 1    9   29   43 o   6.5954   1.4863   0.4767   0.2271   0.3233   0.3155   0.6416   0.3271   5.7266   2.1019   7.4642   2.1020 -1.737550 2.972612 
1 1 1    9   29   44 o   11.320   0.9541   1.3579   0.2149   1.3992   0.2925   1.3094   0.3168   11.544   1.2667   11.097   1.4272 0.4472494 1.908285 
1 1 1    9   29   45 o   8.6584   0.9557   0.7985   0.1650   0.7993   0.2423   0.7977   0.2254   8.6425   1.4017   8.6743   1.2995 -0.3178787E-01 1.911406 
1 1 1    9   29   46 o   10.886   0.7240   1.2631   0.1540   1.0310   0.2273   1.4599   0.2093   9.8819   1.1499   11.890   0.8801 -2.008342 1.448044 
1 1 1    9   29   47 o   3.7309   1.1096   0.0596   0.1402   0.0921   0.2086   0.0329   0.1893   3.9365   1.6279   3.5253   1.5082 0.4111705 2.219133 
1 1 1    9   29   48 o   9.0130   0.6983   0.8573   0.1254   0.7698   0.1757   0.9482   0.1791   8.5227   1.0306   9.5032   0.9424 -0.9805117 1.396543 
1 1 1    9   29   49 o   5.8371   0.9937   0.3967   0.1150   0.3506   0.1622   0.4434   0.1632   5.4629   1.4571   6.2114   1.3516 -0.7485328 1.987471 
1 1 1    9   29   50 o   6.6284   0.7957   0.4912   0.1015   0.4294   0.1492   0.5442   0.1384   6.1209   1.2622   7.1358   0.9694 -1.014877 1.591492 
1 1 1    9   29   51 o   8.6442   0.5421   0.7878   0.0936   0.7592   0.1346   0.8146   0.1302   8.4764   0.7938   8.8121   0.7386 -0.3356962 1.084267 
1 1 1    9   29   52 o   2.8594   0.8624   0.0352   0.0872   0.0615   0.1259   0.0110   0.1209   3.0233   1.2584   2.6956   1.1797 0.3276861 1.724875 
1 1 1    9   29   53 o   2.8014   0.8330   0.0434   0.0801   0.0767   0.1139   0.0107   0.1127   3.0083   1.2174   2.5946   1.1372 0.4136608 1.665907 
1 1 1    9   29   54 o   7.5085   0.4502   0.5920   0.0675   0.5874   0.0927   0.5972   0.0984   7.4870   0.6192   7.5301   0.6537 -0.4308939E-01 0.9004028 
1 1 1    9   29   55 o   4.0717   0.7576   0.1955   0.0636   0.1495   0.0885   0.2447   0.0914   3.5587   1.1174   4.5847   1.0232 -1.026030 1.515136 
1 1 1    9   29   56 o   4.3990   0.6634   0.2192   0.0580   0.1615   0.0807   0.2807   0.0833   3.7081   1.0441   5.0898   0.8185 -1.381657 1.326736 
1 1 1    9   29   57 o   3.0095   0.7171   0.0960   0.0538   0.0493   0.0762   0.1424   0.0760   2.5210   1.0054   3.4980   1.0226 -0.9770565 1.434124 
1 1 1    9   29   58 o   4.0776   0.6191   0.1871   0.0489   0.1748   0.0671   0.2010   0.0714   3.9313   0.8760   4.2238   0.8750 -0.2924807 1.238125 
1 1 1    9   29   59 o   3.4751   0.6768   0.1369   0.0493   0.1768   0.0727   0.1027   0.0672   3.9249   0.9371   3.0253   0.9767 0.8996441 1.353589 
1 1 1    9   29   60 o   2.0147   0.5913   0.0136   0.0399  -0.0094   0.0548   0.0398   0.0582   1.7722   0.7836   2.2572   0.8858 -0.4849778 1.182683 
1 1 1    9   29   61 f   1.9836   0.6047   0.0018   0.0441   0.0212   0.0632  -0.0167   0.0616   2.1402   0.8912   1.8271   0.8176 0.3131851 1.209408 
1 1 1    9   29   62 o   3.9725   0.6077   0.1789   0.0469   0.2032   0.0654   0.1531   0.0674   4.2885   0.7929   3.6566   0.9211 0.6318514 1.215340 
1 1 1    9   30    0 o  100.493   0.9409  101.163   2.6735  101.163   2.6735  101.163   2.6735  100.493   1.3307  100.493   1.3307 0.000000 0.000000 
1 1 1    9   30    1 o   60.421   0.9412   36.475   1.1342   35.081   1.5368   38.143   1.6809   59.161   1.2988   61.682   1.3626 -2.520756 1.882450 
1 1 1    9   30    2 f   47.565   1.0837   22.603   1.0184   22.116   1.3333   23.286   1.5778   46.963   1.4195   48.167   1.6378 -1.204796 2.167368 
1 1 1    9   30    3 o   27.427   1.7635   7.7817   0.9338   8.4973   1.2098   6.7269   1.4688   29.063   2.0813   25.792   2.8475 3.271103 3.527024 
1 1 1    9   30    4 o  102.647   0.8076  105.585   1.6574  106.854   2.3227  104.269   2.3656  103.279   1.1245  102.016   1.1594 1.262917 1.615161 
1 1 1    9   30    5 o   45.846   0.9527   21.138   0.8704   22.068   1.1990   20.100   1.2657   46.922   1.2777   44.769   1.4136 2.152672 1.905401 
1 1 1    9   30    6 o   37.630   1.0630   14.151   0.7973   13.575   1.0755   14.853   1.1879   36.787   1.4618   38.472   1.5438 -1.685719 2.126046 
1 1 1    9   30    7 o   89.470   0.8854   80.331   1.5763   81.204   2.1310   79.277   2.3423   90.019   1.1837   88.922   1.3170 1.096725 1.770786 
1 1 1    9   30    8 o   30.568   1.2012   9.3698   0.7337   9.0347   1.0104   9.7434   1.0670   29.992   1.6844   31.144   1.7131 -1.151686 2.402481 
1 1 1    9   30    9 o   76.521   0.7005   58.646   1.0720   58.523   1.5176   58.769   1.5146   76.440   0.9927   76.601   0.9886 -0.1611481 1.400998 
1 1 1    9   30   10 o   63.661   0.7289   40.598   0.9279   40.743   1.3070   40.451   1.3177   63.775   1.0247   63.546   1.0368 0.2296448 1.457721 
1 1 1    9   30   11 f   69.911   0.6923   48.956   0.9679   49.268   1.3644   48.640   1.3734   70.136   0.9727   69.686   0.9854 0.4500885 1.384600 
1 1 1    9   30   12 o   34.455   1.0056   11.908   0.6925   11.308   0.9691   12.532   0.9898   33.568   1.4435   35.342   1.4003 -1.773838 2.011125 
1 1 1    9   30   13 o   27.628   1.1600   7.6698   0.6408   7.7008   0.8974   7.6374   0.9153   27.687   1.6207   27.569   1.6600 0.1173668 2.319924 
1 1 1    9   30   14 o   26.960   1.1661   7.3090   0.6282   7.6910   0.8890   6.9282   0.8877   27.668   1.6066   26.253   1.6906 1.414444 2.332217 
1 1 1    9   30   15 o   60.275   0.6886   36.360   0.8296   34.625   1.1546   38.211   1.1928   58.789   0.9820   61.760   0.9657 -2.971020 1.377253 
1 1 1    9   30   16 o   47.466   0.7533   22.540   0.7144   21.558   0.9851   23.630   1.0376   46.377   1.0621   48.554   1.0685 -2.177010 1.506514 
1 1 1    9   30   17 o   19.759   1.4693   3.9632   0.5757   4.5498   0.8137   3.3753   0.8145   21.245   1.9151   18.272   2.2288 2.972319 2.938502 
1 1 1    9   30   18 o   36.192   0.8656   13.144   0.6265   12.856   0.8813   13.439   0.8907   35.791   1.2312   36.594   1.2170 -0.8034897 1.731198 
1 1 1    9   30   19 o   66.512   0.6544   44.337   0.8702   42.623   1.2248   46.083   1.2365   65.212   0.9391   67.812   0.9117 -2.599632 1.308848 
1 1 1    9   30   20 o   42.186   0.7402   17.853   0.6244   17.672   0.8886   18.029   0.8777   41.974   1.0586   42.398   1.0350 -0.4245872 1.480481 
1 1 1    9   30   21 o   32.699   0.8820   10.696   0.5755   10.098   0.7817   11.404   0.8503   31.707   1.2327   33.692   1.2619 -1.984892 1.764077 
1 1 1    9   30   22 o   27.163   0.9843   7.4110   0.5339   7.2365   0.7320   7.6094   0.7805   26.825   1.3644   27.501   1.4190 -0.6761475 1.968516 
1 1 1    9   30   23 o   45.176   0.6598   20.466   0.5962   20.507   0.8456   20.426   0.8406   45.221   0.9350   45.132   0.9313 0.8963394E-01 1.319652 
1 1 1    9   30   24 o   54.966   0.6282   30.283   0.6882   30.131   0.9348   30.463   1.0171   54.821   0.8526   55.110   0.9227 -0.2888412 1.256334 
1 1 1    9   30   25 o   24.186   0.9697   5.8889   0.4687   5.5863   0.6528   6.2108   0.6734   23.544   1.3864   24.829   1.3561 -1.285311 1.939313 
1 1 1    9   30   26 o   42.036   0.6179   17.726   0.5194   18.035   0.7432   17.432   0.7260   42.393   0.8766   41.679   0.8710 0.7139244 1.235717 
1 1 1    9   30   27 o   14.002   1.4210   2.0043   0.3966   1.8209   0.5614   2.1869   0.5603   13.348   2.1031   14.655   1.9115 -1.307309 2.841971 
1 1 1    9   30   28 o   22.479   0.8793   5.0936   0.3952   5.2429   0.5645   4.9500   0.5536   22.803   1.2377   22.155   1.2492 0.6477966 1.758569 
1 1 1    9   30   29 o   34.939   0.6094   12.264   0.4258   12.146   0.6057   12.380   0.5987   34.771   0.8710   35.108   0.8526 -0.3370285 1.218847 
1 1 1    9   30   30 o   7.5783   1.8412   0.5548   0.3423   0.3949   0.5005   0.6952   0.4691   6.9887   2.6321   8.1678   2.5752 -1.179081 3.682316 
1 1 1    9   30   31 f   32.025   0.5915   10.306   0.3787   10.447   0.5457   10.176   0.5258   32.233   0.8465   31.816   0.8264 0.4169788 1.182978 
1 1 1    9   30   32 o   6.6999   1.7487   0.3583   0.3228   0.5804   0.4463   0.1148   0.4674   7.5640   2.5187   5.8358   2.4266 1.728237 3.497406 
1 1 1    9   30   33 o   17.321   0.8753   3.0377   0.3030   3.1693   0.4391   2.9181   0.4185   17.677   1.2421   16.964   1.2336 0.7134895 1.750574 
1 1 1    9   30   34 o   23.014   0.6526   5.3370   0.3000   5.4742   0.4373   5.2150   0.4123   23.289   0.9388   22.738   0.9067 0.5511513 1.305131 
1 1 1    9   30   35 o   23.190   0.6485   5.3831   0.2991   5.9152   0.4529   4.9715   0.3983   24.192   0.9361   22.188   0.8976 2.004021 1.296959 
1 1 1    9   30   36 o   25.123   0.5791   6.3889   0.2884   6.2168   0.4346   6.5244   0.3854   24.804   0.8761   25.443   0.7575 -0.6396084 1.158137 
1 1 1    9   30   37 o   4.8936   1.4804   0.0181   0.2621  -0.1957   0.4232   0.1512   0.3339   4.6236   2.1007   5.1636   2.0866 -0.5399323 2.960882 
1 1 1    9   30   38 o   4.3693   1.4009  -0.1703   0.2564  -0.0807   0.4191  -0.2238   0.3240   4.8687   2.1584   3.8700   1.7863 0.9986870 2.801760 
1 1 1    9   30   39 o   14.361   0.7974   2.1124   0.2280   2.1179   0.3388   2.1079   0.3083   14.362   1.1796   14.360   1.0734 0.1799583E-02 1.594876 
1 1 1    9   30   40 o   19.796   0.6418   4.0116   0.2459   4.0821   0.3124   3.8970   0.3985   20.072   0.7783   19.520   1.0208 0.5520496 1.283656 
1 1 1    9   30   41 o   5.0097   1.3684   0.1781   0.2000   0.3408   0.2994   0.0469   0.2689   5.7616   2.0540   4.2577   1.8087 1.503900 2.736858 
1 1 1    9   30   42 o   19.162   0.4552   3.7205   0.1742   3.7048   0.2533   3.7345   0.2398   19.117   0.6626   19.208   0.6243 -0.9103394E-01 0.9103867 
1 1 1    9   30   43 o   3.9548   1.1596   0.0485   0.1575   0.1742   0.2199  -0.0838   0.2257   4.4971   1.7301   3.4126   1.5444 1.084567 2.319144 
1 1 1    9   30   44 o   4.6687   1.1915   0.2094   0.1473   0.1096   0.2049   0.3161   0.2119   4.0368   1.6333   5.3005   1.7353 -1.263742 2.383044 
1 1 1    9   30   45 o   4.0243   1.1552   0.1024   0.1472   0.0346   0.2018   0.1795   0.2151   3.6265   1.5545   4.4222   1.7091 -0.7957025 2.310344 
1 1 1    9   30   46 o   8.2131   0.8454   0.7262   0.1385   0.6608   0.1915   0.7981   0.2007   7.8101   1.2259   8.6160   1.1644 -0.8058863 1.690761 
1 1 1    9   30   47 o   11.096   0.6010   1.2953   0.1323   1.3903   0.1810   1.1863   0.1939   11.573   0.7821   10.619   0.9128 0.9532127 1.202054 
1 1 1    9   30   48 o   3.5450   1.0200   0.0902   0.1148   0.0446   0.1730   0.1260   0.1534   3.3788   1.4436   3.7111   1.4415 -0.3322377 2.040072 
1 1 1    9   30   49 o   3.1213   0.9493   0.0323   0.1067   0.0555   0.1581   0.0130   0.1446   3.2787   1.3897   2.9639   1.2937 0.3148572 1.898621 
1 1 1    9   30   50 o   3.8648   0.9513   0.1587   0.0952   0.2670   0.1418   0.0697   0.1285   4.6239   1.4072   3.1058   1.2805 1.518039 1.902584 
1 1 1    9   30   51 o   2.5465   0.8076  -0.0154   0.0857   0.0078   0.1221  -0.0380   0.1205   2.6623   1.1745   2.4306   1.1087 0.2316232 1.615111 
1 1 1    9   30   52 o   3.3506   0.8767   0.1185   0.0801   0.0689   0.1117   0.1711   0.1150   2.9417   1.2002   3.7596   1.2782 -0.8179064 1.753390 
1 1 1    9   30   53 o   6.4870   0.5312   0.4514   0.0687   0.4646   0.0943   0.4363   0.1003   6.6101   0.7129   6.3639   0.7876 0.2461977 1.062390 
1 1 1    9   30   54 o   4.2989   0.7139   0.2144   0.0610   0.1650   0.0843   0.2688   0.0884   3.7369   1.0717   4.8609   0.9434 -1.124056 1.427801 
1 1 1    9   30   55 o   2.2271   0.6916  -0.0056   0.0601   0.0227   0.0858  -0.0328   0.0841   2.4058   1.0218   2.0483   0.9322 0.3574123 1.383139 
1 1 1    9   30   56 o   5.6132   0.4454   0.3300   0.0499   0.3208   0.0681   0.3407   0.0733   5.5349   0.6153   5.6914   0.6441 -0.1564116 0.8907241 
1 1 1    9   30   57 o   2.3615   0.6765   0.0374   0.0497   0.0431   0.0708   0.0318   0.0698   2.4162   0.9672   2.3068   0.9460 0.1093361 1.352931 
1 1 1    9   30   58 o   2.6665   0.6685   0.0707   0.0473   0.0274   0.0712   0.1049   0.0632   2.2862   0.9486   3.0467   0.9421 -0.7604504 1.336989 
1 1 1    9   30   59 o   2.1725   0.6286   0.0228   0.0444  -0.0021   0.0616   0.0496   0.0639   1.9325   0.8441   2.4125   0.9318 -0.4799863 1.257272 
1 1 1    9   30   60 o   2.4374   0.6185   0.0579   0.0382   0.0681   0.0579   0.0501   0.0508   2.5719   0.9048   2.3028   0.8434 0.2690990 1.236935 
1 1 1    9   30   61 f   3.5977   0.8501   0.1543   0.0744   0.1039   0.1127   0.1931   0.0990   3.1980   1.2368   3.9973   1.1665 -0.7993231 1.700108 
1 1 1    9   31    0 o   49.809   0.9119   24.896   1.2828   24.896   1.2828   24.896   1.2828   49.809   1.2896   49.809   1.2896 0.000000 0.000000 
1 1 1    9   31    1 o   21.623   1.5246   4.7246   0.6574   4.8767   0.9050   4.5546   0.9566   22.000   2.0567   21.246   2.2512 0.7547302 3.049257 
1 1 1    9   31    2 o   29.218   1.1643   8.5641   0.6798   8.2485   0.9371   8.9147   0.9876   28.652   1.6353   29.784   1.6579 -1.132620 2.328650 
1 1 1    9   31    3 o   38.715   0.9317   15.063   0.7201   15.776   1.0058   14.313   1.0316   39.661   1.2679   37.770   1.3656 1.891697 1.863490 
1 1 1    9   31    4 o   49.429   0.8479   24.508   0.8371   24.724   1.1572   24.270   1.2123   49.662   1.1651   49.197   1.2321 0.4649544 1.695735 
1 1 1    9   31    5 f   57.589   0.8190   33.241   0.9432   32.799   1.3228   33.698   1.3454   57.199   1.1563   57.978   1.1602 -0.7786903 1.638043 
1 1 1    9   31    6 o   83.868   0.7584   70.491   1.2721   70.317   1.8005   70.664   1.7975   83.764   1.0747   83.971   1.0703 -0.2067642 1.516779 
1 1 1    9   31    7 o   66.895   0.7795   44.852   1.0428   45.143   1.4835   44.568   1.4662   67.109   1.1053   66.681   1.0994 0.4281235 1.558925 
1 1 1    9   31    8 o   13.501   2.4187   1.9348   0.6560   2.1598   0.9340   1.7158   0.9215   14.262   3.3315   12.741   3.5073 1.520860 4.837369 
1 1 1    9   31    9 o   9.1433   2.4420   0.5367   0.6383   1.0468   0.9112   0.0453   0.8944   10.505   3.5987   7.7820   3.3021 2.722611 4.884077 
1 1 1    9   31   10 o   8.3567   2.3788   0.3058   0.6233   0.6073   0.8569  -0.0329   0.9084   9.0420   3.4330   7.6715   3.2937 1.370500 4.757537 
1 1 1    9   31   11 o   23.758   1.3450   5.6909   0.6377   5.6875   0.8734   5.6948   0.9333   23.757   1.8383   23.760   1.9640 -0.2410889E-02 2.690096 
1 1 1    9   31   12 o   70.700   0.6822   50.097   0.9647   49.747   1.3636   50.448   1.3649   70.453   0.9678   70.948   0.9619 -0.4958649 1.364459 
1 1 1    9   31   13 o   31.271   0.9951   9.8138   0.6218   9.5193   0.8572   10.141   0.9031   30.778   1.3926   31.763   1.4217 -0.9852409 1.990115 
1 1 1    9   31   14 o   40.700   0.8039   16.614   0.6542   17.136   0.9358   16.116   0.9151   41.325   1.1322   40.075   1.1417 1.249790 1.607891 
1 1 1    9   31   15 o   37.633   0.8010   14.211   0.6027   13.780   0.8474   14.653   0.8575   37.054   1.1435   38.212   1.1220 -1.158379 1.602033 
1 1 1    9   31   16 o   43.980   0.7175   19.400   0.6311   19.529   0.8947   19.272   0.8903   44.126   1.0138   43.834   1.0155 0.2917595 1.434909 
1 1 1    9   31   17 o   50.519   0.6487   25.583   0.6554   25.951   0.9332   25.225   0.9206   50.878   0.9171   50.161   0.9177 0.7171898 1.297369 
1 1 1    9   31   18 o   12.153   2.0308   1.5908   0.4928   1.1559   0.7069   2.0018   0.6873   10.513   3.1311   13.793   2.5869 -3.279264 4.061522 
1 1 1    9   31   19 o   37.876   0.7432   14.399   0.5626   15.059   0.8000   13.753   0.7914   38.738   1.0326   37.015   1.0691 1.722889 1.486329 
1 1 1    9   31   20 o   51.075   0.6243   26.143   0.6374   25.047   0.8901   27.296   0.9131   49.975   0.8905   52.174   0.8751 -2.198532 1.248501 
1 1 1    9   31   21 o   40.715   0.6754   16.633   0.5499   16.926   0.7862   16.352   0.7694   41.065   0.9572   40.364   0.9531 0.7014275 1.350815 
1 1 1    9   31   22 o   56.961   0.5817   32.528   0.6619   32.211   0.9130   32.878   0.9610   56.672   0.8055   57.249   0.8393 -0.5764618 1.163322 
1 1 1    9   31   23 o   34.834   0.6973   12.167   0.4847   13.339   0.7015   11.095   0.6706   36.441   0.9625   33.226   1.0092 3.214527 1.394566 
1 1 1    9   31   24 o   17.875   1.1913   3.2259   0.4243   2.8650   0.5797   3.6424   0.6228   16.797   1.7256   18.953   1.6429 -2.155638 2.382658 
1 1 1    9   31   25 o   22.696   0.8726   5.1998   0.3956   4.8863   0.5592   5.5139   0.5597   22.005   1.2705   23.387   1.1966 -1.382515 1.745278 
1 1 1    9   31   26 o   35.221   0.6169   12.464   0.4345   12.518   0.6215   12.411   0.6076   35.295   0.8805   35.148   0.8644 0.1477661 1.233868 
1 1 1    9   31   27 o   6.5871   1.8112   0.2965   0.3459   0.1784   0.4979   0.4067   0.4809   6.2143   2.5342   6.9598   2.5884 -0.7455425 3.622401 
1 1 1    9   31   28 o   19.291   0.8989   3.7756   0.3457   4.1158   0.4886   3.4344   0.4892   20.174   1.2109   18.408   1.3289 1.766396 1.797833 
1 1 1    9   31   29 o   22.894   0.7402   5.2906   0.3389   5.3666   0.4765   5.2129   0.4819   23.063   1.0331   22.725   1.0604 0.3380909 1.480431 
1 1 1    9   31   30 o   16.095   0.9403   2.6321   0.3026   2.6332   0.4331   2.6310   0.4230   16.095   1.3454   16.094   1.3140 0.6141663E-03 1.880620 
1 1 1    9   31   31 o   19.390   0.8006   3.8140   0.3101   3.6456   0.4429   3.9759   0.4342   18.962   1.1679   19.819   1.0955 -0.8568192 1.601258 
1 1 1    9   31   32 f   20.094   0.7478   4.0724   0.2993   4.2903   0.4478   3.8964   0.4025   20.570   1.0886   19.618   1.0257 0.9517326 1.495671 
1 1 1    9   31   33 o   22.754   0.6580   5.2453   0.2981   5.1430   0.4404   5.3318   0.4051   22.536   0.9770   22.973   0.8817 -0.4363613 1.315999 
1 1 1    9   31   34 o   5.5024   1.5409   0.1469   0.2698  -0.1233   0.3908   0.3927   0.3728   4.6101   2.0615   6.3948   2.2908 -1.784665 3.081773 
1 1 1    9   31   35 o   14.525   0.9298   2.2141   0.2640   1.8211   0.3912   2.5429   0.3578   13.265   1.4743   15.785   1.1333 -2.519101 1.859591 
1 1 1    9   31   36 o   15.876   0.8391   2.5630   0.2621   2.7051   0.4138   2.4677   0.3388   16.209   1.2763   15.542   1.0898 0.6670094 1.678271 
1 1 1    9   31   37 o   6.8686   1.4318   0.5145   0.2099   0.6172   0.3150   0.4323   0.2816   7.4222   2.0537   6.3150   1.9957 1.107131 2.863655 
1 1 1    9   31   38 o   19.549   0.5194   3.8815   0.2024   3.5815   0.2896   4.1681   0.2830   18.796   0.7703   20.302   0.6970 -1.505949 1.038880 
1 1 1    9   31   39 o   7.5536   1.3072   0.6561   0.1948   0.7069   0.2544   0.5840   0.3029   7.9848   1.6495   7.1224   2.0284 0.8623838 2.614404 
1 1 1    9   31   40 o   4.4725   1.2722   0.1201   0.1794   0.2299   0.2516   0.0066   0.2558   4.9658   1.8671   3.9792   1.7287 0.9865363 2.544481 
1 1 1    9   31   41 o   12.057   0.6892   1.5185   0.1634   1.4146   0.2498   1.5961   0.2160   11.651   1.0720   12.464   0.8664 -0.8127956 1.378326 
1 1 1    9   31   42 o   11.877   0.6189   1.4649   0.1461   1.3199   0.2104   1.5997   0.2030   11.281   0.9326   12.473   0.8137 -1.191702 1.237727 
1 1 1    9   31   43 f   5.1779   1.1253   0.2985   0.1338   0.4262   0.1925   0.1790   0.1862   6.0581   1.5744   4.2977   1.6082 1.760496 2.250527 
1 1 1    9   31   44 o   7.9330   0.8068   0.6798   0.1233   0.8296   0.1796   0.5462   0.1696   8.8589   1.0137   7.0071   1.2555 1.851747 1.613613 
1 1 1    9   31   45 o   9.4933   0.6060   0.9430   0.1150   0.9188   0.1643   0.9662   0.1610   9.3642   0.8770   9.6224   0.8366 -0.2581921 1.212057 
1 1 1    9   31   46 o   6.4491   0.8707   0.4711   0.1081   0.4632   0.1546   0.4787   0.1513   6.3804   1.2561   6.5178   1.2061 -0.1373725 1.741405 
1 1 1    9   31   47 o   4.6367   0.9787   0.2551   0.0999   0.3225   0.1429   0.1907   0.1397   5.1936   1.3598   4.0797   1.4079 1.113929 1.957308 
1 1 1    9   31   48 o   3.0028   0.9136   0.0307   0.1006   0.0740   0.1402  -0.0152   0.1444   3.2147   1.3323   2.7910   1.2504 0.4236660 1.827158 
1 1 1    9   31   49 o   3.0494   0.9008   0.0662   0.0921   0.0823   0.1284   0.0492   0.1321   3.1359   1.2842   2.9629   1.2634 0.1730435 1.801529 
1 1 1    9   31   50 o   3.9715   0.8888   0.1920   0.0800   0.2330   0.1158   0.1545   0.1108   4.3327   1.2606   3.6104   1.2532 0.7222972 1.777514 
1 1 1    9   31   51 o   4.0770   0.8925   0.2042   0.0802   0.2279   0.1170   0.1833   0.1101   4.2801   1.2737   3.8740   1.2505 0.4061482 1.784941 
1 1 1    9   31   52 o   5.0254   0.7480   0.2913   0.0727   0.3507   0.1093   0.2442   0.0973   5.5087   1.0306   4.5422   1.0843 0.9664965 1.495927 
1 1 1    9   31   53 o   2.3225   0.7173  -0.0126   0.0665   0.0495   0.0930  -0.0774   0.0951   2.6665   1.0926   1.9785   0.9298 0.6879755 1.434696 
1 1 1    9   31   54 o   3.3345   0.7371   0.1218   0.0564   0.0751   0.0756   0.1806   0.0848   2.7567   1.0261   3.9123   1.0584 -1.155595 1.474192 
1 1 1    9   31   55 o   2.9503   0.7320   0.0941   0.0535   0.0984   0.0725   0.0889   0.0792   2.9872   1.0151   2.9135   1.0549 0.7370281E-01 1.463987 
1 1 1    9   31   56 o   4.0807   0.6203   0.1899   0.0488   0.1729   0.0738   0.2032   0.0651   3.8710   0.9578   4.2905   0.7884 -0.4194443 1.240550 
1 1 1    9   31   57 o   3.3699   0.6530   0.1315   0.0468   0.0906   0.0685   0.1674   0.0642   2.8857   0.9868   3.8541   0.8554 -0.9684618 1.305937 
1 1 1    9   31   58 o   2.0413   0.6177   0.0083   0.0445   0.0158   0.0680   0.0027   0.0588   2.1548   0.9122   1.9278   0.8332 0.2269471 1.235402 
1 1 1    9   31   59 o   4.8440   0.3652   0.2445   0.0341   0.1680   0.0470   0.3296   0.0495   4.0142   0.5855   5.6737   0.4366 -1.659482 0.7303541 
1 1 1    9   32    0 o   49.203   0.7828   24.285   1.0881   24.285   1.0881   24.285   1.0881   49.203   1.1070   49.203   1.1070 0.000000 0.000000 
1 1 1    9   32    1 o   11.867   2.4626   1.4753   0.6162   1.5066   0.9590   1.4533   0.8043   12.013   3.6609   11.720   3.2947 0.2925739 4.925127 
1 1 1    9   32    2 f   58.932   0.6745   34.815   0.7949   35.183   1.1230   34.445   1.1253   59.245   0.9478   58.619   0.9598 0.6260910 1.348908 
1 1 1    9   32    3 o   15.920   1.8716   2.6418   0.5756   2.8063   0.7755   2.4399   0.8589   16.632   2.3314   15.208   2.9284 1.424534 3.743106 
1 1 1    9   32    4 o   43.529   0.7600   19.007   0.6604   19.019   0.9072   18.994   0.9633   43.547   1.0417   43.511   1.1069 0.3637314E-01 1.519989 
1 1 1    9   32    5 o   39.662   0.8298   15.827   0.6566   14.698   0.9361   16.921   0.9211   38.259   1.2234   41.065   1.1215 -2.805458 1.659672 
1 1 1    9   32    6 o   33.216   0.9012   11.083   0.5987   11.123   0.8429   11.044   0.8505   33.276   1.2665   33.156   1.2825 0.1201286 1.802480 
1 1 1    9   32    7 o   23.207   1.2099   5.4313   0.5614   5.2855   0.7944   5.5767   0.7934   22.893   1.7351   23.520   1.6866 -0.6275883 2.419750 
1 1 1    9   32    8 o   61.461   0.6462   37.866   0.7943   38.032   1.1216   37.700   1.1250   61.596   0.9104   61.326   0.9172 0.2708855 1.292341 
1 1 1    9   32    9 o   59.744   0.6839   35.778   0.8164   35.484   1.1286   36.101   1.1826   59.489   0.9485   59.998   0.9855 -0.5088921 1.367835 
1 1 1    9   32   10 o   31.197   1.0403   9.7919   0.6489   9.5983   0.9069   9.9950   0.9290   30.881   1.4683   31.512   1.4741 -0.6310043 2.080589 
1 1 1    9   32   11 o   37.348   0.9111   14.021   0.6805   14.241   0.9605   13.800   0.9642   37.643   1.2758   37.053   1.3011 0.5903015 1.822172 
1 1 1    9   32   12 o   31.636   1.0390   10.059   0.6558   9.1142   0.9086   11.087   0.9476   30.082   1.5102   33.191   1.4275 -3.108788 2.078059 
1 1 1    9   32   13 o   44.085   0.7563   19.507   0.6668   19.364   0.9400   19.652   0.9460   43.923   1.0701   44.248   1.0690 -0.3250160 1.512586 
1 1 1    9   32   14 o   42.380   0.7466   18.033   0.6327   17.649   0.8956   18.415   0.8939   41.928   1.0680   42.832   1.0435 -0.9040909 1.493172 
1 1 1    9   32   15 o   58.424   0.6435   34.261   0.7507   34.652   1.0359   33.829   1.0894   58.781   0.8811   58.067   0.9380 0.7137032 1.286961 
1 1 1    9   32   16 o   26.850   0.9678   7.2616   0.5188   7.2196   0.7117   7.3093   0.7579   26.773   1.3291   26.927   1.4073 -0.1541100 1.935690 
1 1 1    9   32   17 f   8.3071   2.1282   0.6081   0.4560   0.5789   0.6357   0.6391   0.6545   8.1748   2.9851   8.4393   3.0342 -0.2644434 4.256390 
1 1 1    9   32   18 o   35.431   0.7577   12.631   0.5360   12.458   0.7786   12.786   0.7390   35.195   1.1061   35.668   1.0359 -0.4727097 1.515449 
1 1 1    9   32   19 o   7.1330   1.9947   0.2561   0.4332  -0.0176   0.5965   0.5616   0.6303   6.1882   2.6633   8.0777   2.9701 -1.889521 3.989305 
1 1 1    9   32   20 o   27.672   0.7949   7.7128   0.4396   8.0244   0.6204   7.3985   0.6230   28.238   1.0985   27.106   1.1492 1.131706 1.589801 
1 1 1    9   32   21 o   23.533   0.8921   5.5886   0.4197   5.6054   0.5872   5.5710   0.6002   23.572   1.2456   23.494   1.2773 0.7772064E-01 1.784104 
1 1 1    9   32   22 o   15.753   1.2023   2.5260   0.3785   2.3994   0.5314   2.6564   0.5394   15.348   1.7311   16.159   1.6689 -0.8114395 2.404565 
1 1 1    9   32   23 o   37.797   0.5822   14.352   0.4401   14.328   0.6252   14.376   0.6195   37.764   0.8278   37.829   0.8189 -0.6473160E-01 1.164345 
1 1 1    9   32   24 o   10.065   1.7562   1.1109   0.3545   1.3097   0.4874   0.8878   0.5164   11.044   2.2843   9.0863   2.6681 1.957614 3.512361 
1 1 1    9   32   25 o   10.556   1.6131   1.2018   0.3311   1.3282   0.4715   1.0788   0.4652   11.138   2.1947   9.9752   2.3647 1.162310 3.226217 
1 1 1    9   32   26 o   32.574   0.5771   10.672   0.3759   10.634   0.5357   10.709   0.5275   32.515   0.8238   32.633   0.8083 -0.1179657 1.154128 
1 1 1    9   32   27 o   18.684   0.9020   3.5318   0.3364   3.7548   0.4946   3.3399   0.4589   19.229   1.2862   18.140   1.2650 1.089106 1.804041 
1 1 1    9   32   28 o   28.325   0.6204   8.0505   0.3503   8.5413   0.5215   7.6468   0.4729   29.104   0.8959   27.547   0.8584 1.556826 1.240721 
1 1 1    9   32   29 o   24.637   0.6502   6.1438   0.3189   5.9838   0.4705   6.2799   0.4338   24.327   0.9670   24.948   0.8695 -0.6208572 1.300458 
1 1 1    9   32   30 o   9.1549   1.6262   0.9523   0.3036   0.6749   0.4543   1.1762   0.4082   7.8992   2.5388   10.411   2.0329 -2.511416 3.252408 
1 1 1    9   32   31 o   24.900   0.6209   6.2339   0.3081   6.6778   0.4597   5.8718   0.4152   25.695   0.8945   24.104   0.8613 1.590763 1.241768 
1 1 1    9   32   32 o   5.2105   1.5312   0.0933   0.2649   0.2189   0.3876  -0.0167   0.3629   5.6910   2.2687   4.7301   2.0569 0.9608674 3.062319 
1 1 1    9   32   33 o   7.6953   1.4574   0.6594   0.2297   0.5967   0.3272   0.7203   0.3224   7.3361   2.1142   8.0546   2.0066 -0.7184596 2.914875 
1 1 1    9   32   34 o   17.653   0.6320   3.1633   0.2231   3.2430   0.3190   3.0871   0.3121   17.871   0.8925   17.435   0.8950 0.4355278 1.263979 
1 1 1    9   32   35 o   7.2318   1.3077   0.6021   0.2015   0.3225   0.3021   0.8263   0.2705   5.7337   2.0615   8.7299   1.6095 -2.996228 2.615370 
1 1 1    9   32   36 f   17.814   0.5602   3.2294   0.1993   3.0480   0.2837   3.4058   0.2799   17.310   0.8196   18.318   0.7641 -1.008057 1.120491 
1 1 1    9   32   37 o   12.162   0.7473   1.5256   0.1815   1.6338   0.2630   1.4272   0.2509   12.577   1.0456   11.747   1.0680 0.8301058 1.494623 
1 1 1    9   32   38 o   13.301   0.7141   1.8502   0.1857   1.9405   0.2424   1.7219   0.2889   13.751   0.8812   12.851   1.1239 0.9000854 1.428189 
1 1 1    9   32   39 o   3.7929   1.1379   0.0281   0.1537  -0.0661   0.2176   0.1218   0.2171   3.3952   1.5275   4.1906   1.6870 -0.7954094 2.275779 
1 1 1    9   32   40 o   3.5021   1.0787  -0.0013   0.1427   0.0430   0.2039  -0.0438   0.1998   3.6971   1.5729   3.3072   1.4764 0.3899307 2.157321 
1 1 1    9   32   41 o   9.3423   0.7365   0.9211   0.1372   0.9121   0.2014   0.9289   0.1874   9.2790   1.0851   9.4056   0.9961 -0.1266270 1.472939 
1 1 1    9   32   42 o   7.3151   0.9428   0.5967   0.1326   0.5944   0.2057   0.5983   0.1735   7.1763   1.4837   7.4538   1.1636 -0.2774782 1.885560 
1 1 1    9   32   43 o   10.780   0.5434   1.2058   0.1171   1.1732   0.1665   1.2377   0.1647   10.628   0.7834   10.932   0.7534 -0.3034639 1.086889 
1 1 1    9   32   44 o   8.9264   0.6191   0.8386   0.1100   0.7351   0.1522   0.9517   0.1592   8.3306   0.9136   9.5222   0.8359 -1.191618 1.238252 
1 1 1    9   32   45 o   7.0564   0.7252   0.5398   0.1021   0.4887   0.1397   0.5984   0.1495   6.6889   1.0440   7.4239   1.0067 -0.7349625 1.450335 
1 1 1    9   32   46 o   2.5926   0.8290  -0.0331   0.0926  -0.0193   0.1292  -0.0477   0.1327   2.6369   1.1819   2.5482   1.1627 0.8868361E-01 1.657987 
1 1 1    9   32   47 o   13.265   0.3859   1.8101   0.1019   1.6862   0.1364   1.9666   0.1534   12.765   0.5343   13.765   0.5570 -1.000365 0.7718579 
1 1 1    9   32   48 o   6.3178   0.6211   0.4376   0.0784   0.4572   0.1112   0.4183   0.1106   6.4705   0.8593   6.1652   0.8971 0.3053207 1.242276 
1 1 1    9   32   49 o   2.4158   0.7551  -0.0106   0.0735  -0.0580   0.1048   0.0353   0.1031   2.1779   1.0094   2.6536   1.1234 -0.4756417 1.510222 
1 1 1    9   32   50 o   2.3862   0.7506  -0.0308   0.0761   0.0479   0.1057  -0.1156   0.1097   2.7574   1.1506   2.0150   0.9642 0.7424090 1.501207 
1 1 1    9   32   51 o   4.2319   0.7646   0.2069   0.0682   0.1229   0.0920   0.3091   0.1015   3.2902   1.1422   5.1735   1.0169 -1.883253 1.529278 
1 1 1    9   32   52 o   3.5879   0.7655   0.1497   0.0621   0.2034   0.0879   0.0960   0.0879   4.1545   1.0550   3.0212   1.1094 1.133354 1.530902 
1 1 1    9   32   53 o   3.0153   0.7259   0.0894   0.0584   0.1615   0.0819   0.0152   0.0832   3.7043   1.0548   2.3263   0.9976 1.377984 1.451834 
1 1 1    9   32   54 o   3.2556   0.7223   0.1150   0.0559   0.1799   0.0813   0.0566   0.0770   3.9198   1.0250   2.5914   1.0179 1.328497 1.444546 
1 1 1    9   32   55 o   2.5310   0.6962   0.0470   0.0539  -0.0049   0.0795   0.0912   0.0734   2.1520   0.9488   2.9101   1.0191 -0.7581518 1.392417 
1 1 1    9   32   56 o   5.6472   0.4036   0.3316   0.0449   0.4105   0.0654   0.2611   0.0618   6.3023   0.5185   4.9920   0.6185 1.310299 0.8071073 
1 1 1    9   32   57 o   2.6499   0.6383   0.0683   0.0438   0.0218   0.0621   0.1141   0.0617   2.1328   0.8856   3.1670   0.9194 -1.034201 1.276556 
1 1 1    9   33    0 o   36.933   0.8421   13.716   0.8777   13.716   0.8777   13.716   0.8777   36.933   1.1909   36.933   1.1909 0.000000 0.000000 
1 1 1    9   33    1 o   56.867   0.6250   32.406   0.7107   31.556   0.9906   33.307   1.0200   56.100   0.8829   57.634   0.8849 -1.534534 1.250057 
1 1 1    9   33    2 f   20.569   1.2606   4.2772   0.5174   3.8959   0.7232   4.6769   0.7404   19.623   1.8428   21.516   1.7206 -1.893099 2.521161 
1 1 1    9   33    3 o   17.461   1.4451   3.0844   0.5034   2.7990   0.6934   3.4026   0.7321   16.604   2.0880   18.318   1.9983 -1.714546 2.890131 
1 1 1    9   33    4 o   45.612   0.6924   20.874   0.6300   20.850   0.8605   20.902   0.9250   45.590   0.9437   45.635   1.0135 -0.4540634E-01 1.384833 
1 1 1    9   33    5 o   44.034   0.7115   19.503   0.6252   20.306   0.8675   18.635   0.9018   44.986   0.9642   43.082   1.0466 1.904140 1.423047 
1 1 1    9   33    6 o   6.5706   1.9584  -0.0648   0.4686   0.3933   0.6490  -0.5636   0.6772   7.6228   2.9639   5.5184   2.5607 2.104410 3.916836 
1 1 1    9   33    7 o   34.763   0.7714   12.135   0.5362   11.781   0.7497   12.506   0.7671   34.244   1.0946   35.283   1.0871 -1.038589 1.542707 
1 1 1    9   33    8 o   28.577   0.8792   8.2171   0.5024   8.1060   0.7067   8.3307   0.7145   28.382   1.2450   28.773   1.2416 -0.3910828 1.758313 
1 1 1    9   33    9 o   40.544   0.6830   16.489   0.5536   15.990   0.7697   17.025   0.7968   39.908   0.9644   41.179   0.9675 -1.270931 1.366047 
1 1 1    9   33   10 o   14.562   1.5951   2.1946   0.4491   1.8021   0.6188   2.6315   0.6528   13.050   2.4608   16.075   2.0304 -3.024565 3.190279 
1 1 1    9   33   11 o   18.546   1.2186   3.4826   0.4516   3.2776   0.6276   3.7027   0.6502   17.977   1.7457   19.114   1.7008 -1.137041 2.437207 
1 1 1    9   33   12 o   50.229   0.5916   25.307   0.5942   24.880   0.8315   25.753   0.8494   49.796   0.8349   50.661   0.8383 -0.8655205 1.183180 
1 1 1    9   33   13 o   25.756   0.9935   6.7086   0.5103   6.8349   0.6997   6.5651   0.7459   26.026   1.3442   25.487   1.4634 0.5399113 1.987033 
1 1 1    9   33   14 o   8.7405   2.0592   0.7087   0.4587   1.1687   0.6273   0.1799   0.6726   10.423   2.9031   7.0582   2.9213 3.364691 4.118454 
1 1 1    9   33   15 o   36.007   0.7314   13.078   0.5251   13.677   0.7257   12.419   0.7607   36.885   0.9837   35.129   1.0827 1.755985 1.462883 
1 1 1    9   33   16 o   17.385   1.4078   3.1388   0.4810   3.6624   0.6655   2.5661   0.6959   18.970   1.7541   15.800   2.2024 3.170183 2.815536 
1 1 1    9   33   17 o   32.687   0.8127   10.714   0.5298   10.005   0.7170   11.566   0.7862   31.505   1.1380   33.868   1.1607 -2.363138 1.625443 
1 1 1    9   33   18 o   13.157   1.6036   1.7959   0.4106   2.1048   0.6149   1.5474   0.5516   14.289   2.1518   12.025   2.3783 2.263836 3.207244 
1 1 1    9   33   19 o   6.7116   1.8912   0.2622   0.3843   0.3839   0.5518   0.1476   0.5356   7.1254   2.7406   6.2978   2.6068 0.8276768 3.782366 
1 1 1    9   33   20 o   13.471   1.3898   1.8795   0.3718   2.0112   0.5098   1.7298   0.5435   14.006   1.8199   12.936   2.1009 1.069753 2.779572 
1 1 1    9   33   21 o   10.124   1.7877   1.1124   0.3664   0.8304   0.5084   1.4172   0.5285   8.7987   2.6623   11.449   2.3866 -2.649794 3.575407 
1 1 1    9   33   22 f   14.781   1.1554   2.2353   0.3415   2.2921   0.4832   2.1787   0.4826   14.972   1.6136   14.589   1.6540 0.3831549 2.310704 
1 1 1    9   33   23 o   22.354   0.8177   5.0535   0.3654   5.2076   0.5280   4.9119   0.5061   22.678   1.1641   22.029   1.1486 0.6497231 1.635419 
1 1 1    9   33   24 o   26.491   0.7260   7.0929   0.3843   7.0948   0.5313   7.0909   0.5564   26.502   1.0023   26.481   1.0506 0.2038574E-01 1.452068 
1 1 1    9   33   25 o   14.200   1.1062   2.0759   0.3124   2.0343   0.4643   2.1103   0.4223   14.048   1.6525   14.353   1.4711 -0.3045282 2.212416 
1 1 1    9   33   26 o   15.087   1.0561   2.3411   0.3184   2.2538   0.4515   2.4275   0.4493   14.798   1.5254   15.376   1.4609 -0.5776920 2.112133 
1 1 1    9   33   27 o   12.514   1.1956   1.6282   0.2974   1.8628   0.4264   1.4062   0.4149   13.420   1.5887   11.609   1.7870 1.811431 2.391142 
1 1 1    9   33   28 o   20.437   0.7192   4.2319   0.2937   4.4220   0.4271   4.0614   0.4045   20.870   1.0231   20.004   1.0111 0.8655815 1.438450 
1 1 1    9   33   29 o   15.703   0.8093   2.5230   0.2534   2.7392   0.3575   2.3047   0.3592   16.396   1.0902   15.011   1.1964 1.385029 1.618618 
1 1 1    9   33   30 o   10.465   1.0872   1.1474   0.2261   1.0246   0.3246   1.2630   0.3150   9.8895   1.6412   11.041   1.4265 -1.151879 2.174495 
1 1 1    9   33   31 o   11.603   0.9346   1.3909   0.2168   1.4249   0.3111   1.3588   0.3023   11.739   1.3249   11.466   1.3185 0.2738609 1.869145 
1 1 1    9   33   32 o   15.425   0.6838   2.4232   0.2106   2.6332   0.3036   2.2287   0.2923   16.075   0.9444   14.776   0.9891 1.299497 1.367550 
1 1 1    9   33   33 o   13.012   0.7538   1.7428   0.1958   1.7013   0.2837   1.7805   0.2705   12.852   1.1040   13.173   1.0268 -0.3215094 1.507682 
1 1 1    9   33   34 o   6.1380   1.3292   0.4063   0.1862   0.5902   0.2718   0.2438   0.2556   7.1922   1.8719   5.0838   1.8876 2.108391 2.658361 
1 1 1    9   33   35 o   5.7683   1.1873   0.3120   0.1721   0.6689   0.2545   0.0112   0.2336   7.6984   1.6985   3.8382   1.6595 3.860206 2.374592 
1 1 1    9   33   36 o   10.901   0.7608   1.2327   0.1655   1.3474   0.2430   1.1336   0.2260   11.374   1.0682   10.427   1.0836 0.9474850 1.521635 
1 1 1    9   33   37 o   6.5361   1.2438   0.4923   0.1649   0.4444   0.2175   0.5572   0.2530   6.1917   1.7036   6.8805   1.8127 -0.6888084 2.487574 
1 1 1    9   33   38 o   6.2766   1.1184   0.4576   0.1421   0.5482   0.2003   0.3660   0.2015   6.9423   1.4859   5.6108   1.6720 1.331514 2.236817 
1 1 1    9   33   39 f   5.1124   1.0788   0.2871   0.1321   0.4685   0.1869   0.1059   0.1867   6.3711   1.4913   3.8537   1.5591 2.517339 2.157504 
1 1 1    9   33   40 o   4.0080   1.0876   0.1433   0.1253   0.0759   0.1798   0.2070   0.1748   3.6282   1.5067   4.3878   1.5688 -0.7595379 2.175109 
1 1 1    9   33   41 o   3.9336   1.0807   0.1430   0.1219   0.1375   0.1765   0.1480   0.1686   3.9204   1.5409   3.9468   1.5158 -0.2640676E-01 2.161473 
1 1 1    9   33   42 o   11.630   0.4809   1.4016   0.1115   1.2853   0.1582   1.5166   0.1573   11.132   0.7104   12.128   0.6483 -0.9963970 0.9617671 
1 1 1    9   33   43 o   3.3859   0.9636   0.0879   0.1024   0.1401   0.1428   0.0328   0.1468   3.6973   1.4022   3.0744   1.3221 0.6229370 1.927237 
1 1 1    9   33   44 o   4.8103   0.9584   0.2841   0.0961   0.2588   0.1311   0.3136   0.1412   4.5882   1.3431   5.0323   1.3676 -0.4440856 1.916833 
1 1 1    9   33   45 o   3.9748   0.9286   0.1941   0.0891   0.2530   0.1237   0.1307   0.1284   4.4908   1.3020   3.4589   1.3244 1.031878 1.857217 
1 1 1    9   33   46 o   3.4577   0.9024   0.1342   0.0827   0.1178   0.1148   0.1520   0.1192   3.3145   1.2570   3.6009   1.2950 -0.2863891 1.804750 
1 1 1    9   33   47 o   4.1182   0.8770   0.2080   0.0783   0.1850   0.1082   0.2332   0.1135   3.8930   1.2375   4.3435   1.2429 -0.4505105 1.753948 
1 1 1    9   33   48 o   5.2793   0.6935   0.3167   0.0712   0.2615   0.0995   0.3747   0.1020   4.7087   1.0789   5.8500   0.8717 -1.141277 1.387012 
1 1 1    9   33   49 o   3.2603   0.8050   0.1150   0.0669   0.1656   0.0956   0.0665   0.0937   3.7192   1.1606   2.8015   1.1159 0.9177184 1.610069 
1 1 1    9   33   50 o   3.3990   0.7768   0.1304   0.0631   0.1853   0.0899   0.0771   0.0887   3.9451   1.0990   2.8529   1.0983 1.092127 1.553698 
1 1 1    9   33   51 o   3.9135   0.7290   0.1799   0.0579   0.1891   0.0806   0.1701   0.0833   4.0288   1.0031   3.7981   1.0583 0.2307410 1.458095 
1 1 1    9   33   52 o   2.1216   0.6739  -0.0201   0.0597  -0.0144   0.0834  -0.0261   0.0856   2.1416   0.9551   2.1015   0.9510 0.4002190E-01 1.347853 
1 1 1    9   33   53 o   2.7550   0.6989   0.0763   0.0503   0.1050   0.0701   0.0458   0.0722   3.0565   0.9979   2.4536   0.9788 0.6029665 1.397830 
1 1 1    9   33   54 o   2.4792   0.6652   0.0544   0.0460   0.0711   0.0647   0.0373   0.0655   2.6485   0.9535   2.3099   0.9280 0.3386021 1.330488 
1 1 1    9   33   55 o   3.5909   0.6093   0.1458   0.0434   0.1264   0.0607   0.1661   0.0621   3.3323   0.8922   3.8495   0.8298 -0.5172834 1.218500 
1 1 1    9   33   56 o   2.5504   0.6733   0.0482   0.0464   0.1055   0.0768   0.0153   0.0582   3.0769   1.0448   2.0238   0.8496 1.053058 1.346688 
1 1 1    9   34    0 o   47.166   0.6033   22.310   0.8042   22.310   0.8042   22.310   0.8042   47.166   0.8532   47.166   0.8532 0.000000 0.000000 
1 1 1    9   34    1 o   37.905   0.6922   14.467   0.5233   14.001   0.7613   14.885   0.7206   37.317   1.0200   38.493   0.9361 -1.175606 1.384431 
1 1 1    9   34    2 o   13.091   1.7090   1.7979   0.4373   1.7038   0.6272   1.8869   0.6100   12.624   2.5734   13.558   2.2495 -0.9340115 3.418042 
1 1 1    9   34    3 o   10.233   1.9042   1.1111   0.4273   0.5027   0.6070   1.7090   0.6018   7.7912   2.9058   12.674   2.4618 -4.882740 3.808441 
1 1 1    9   34    4 o   23.884   0.9488   5.7807   0.4514   6.1488   0.6259   5.3815   0.6518   24.691   1.2674   23.076   1.4122 1.615381 1.897539 
1 1 1    9   34    5 o   10.406   1.8606   1.1189   0.4179   0.4975   0.5702   1.8400   0.6143   7.6474   2.8235   13.165   2.4239 -5.517360 3.721176 
1 1 1    9   34    6 o   23.760   0.9295   5.6731   0.4397   5.4380   0.5899   5.9669   0.6596   23.216   1.2705   24.304   1.3570 -1.087730 1.858962 
1 1 1    9   34    7 o   17.330   1.1888   3.0611   0.4106   3.2907   0.5742   2.8208   0.5874   18.011   1.5941   16.649   1.7640 1.362013 2.377583 
1 1 1    9   34    8 o   14.291   1.4203   2.0908   0.4055   1.9606   0.5699   2.2244   0.5770   13.832   2.0600   14.750   1.9560 -0.9185629 2.840655 
1 1 1    9   34    9 o   8.7222   1.9723   0.7823   0.3918   0.6452   0.5529   0.9206   0.5554   8.1418   2.8020   9.3025   2.7764 -1.160755 3.944568 
1 1 1    9   34   10 o   28.304   0.7514   8.0674   0.4253   7.8515   0.5986   8.2875   0.6043   27.919   1.0720   28.688   1.0532 -0.7682400 1.502821 
1 1 1    9   34   11 o   26.574   0.7764   7.1178   0.4125   7.3362   0.5859   6.9032   0.5809   26.980   1.0859   26.168   1.1100 0.8127728 1.552789 
1 1 1    9   34   12 f   33.938   0.6402   11.585   0.4345   11.445   0.6179   11.723   0.6111   33.732   0.9159   34.144   0.8948 -0.4115410 1.280441 
1 1 1    9   34   13 o   15.588   1.1798   2.4796   0.3671   2.6774   0.5229   2.2874   0.5154   16.211   1.6129   14.964   1.7222 1.246364 2.359540 
1 1 1    9   34   14 o   32.181   0.6359   10.420   0.4092   10.493   0.5773   10.347   0.5802   32.295   0.8939   32.068   0.9046 0.2264900 1.271747 
1 1 1    9   34   15 o   16.953   1.0472   2.9195   0.3548   2.7726   0.4917   3.0792   0.5124   16.507   1.4892   17.399   1.4725 -0.8921337 2.094329 
1 1 1    9   34   16 o   32.111   0.6102   10.372   0.3918   10.168   0.5496   10.583   0.5589   31.789   0.8644   32.433   0.8616 -0.6435070 1.220448 
1 1 1    9   34   17 o   23.301   0.7623   5.4976   0.3543   5.2317   0.5119   5.7421   0.4909   22.748   1.1252   23.854   1.0289 -1.105118 1.524693 
1 1 1    9   34   18 o   24.071   0.7936   5.8614   0.3814   5.8718   0.5250   5.8498   0.5552   24.101   1.0891   24.040   1.1547 0.6114960E-01 1.587255 
1 1 1    9   34   19 o   33.549   0.6661   11.353   0.4469   11.388   0.6348   11.318   0.6293   33.600   0.9446   33.498   0.9394 0.1025391 1.332181 
1 1 1    9   34   20 o   7.2767   1.8600   0.4559   0.3654   0.7554   0.5137   0.1493   0.5199   8.3971   2.6997   6.1563   2.5595 2.240782 3.720073 
1 1 1    9   34   21 o   23.291   0.9189   5.5254   0.4271   5.6183   0.6274   5.4452   0.5830   23.460   1.3371   23.122   1.2607 0.3380280 1.837723 
1 1 1    9   34   22 f   6.3537   1.8029   0.2585   0.3508   0.1701   0.5162   0.3344   0.4781   6.1602   2.5550   6.5472   2.5443 -0.3870268 3.605750 
1 1 1    9   34   23 o   15.691   1.0826   2.5420   0.3385   2.5188   0.4989   2.5617   0.4608   15.602   1.5988   15.779   1.4601 -0.1764412 2.165233 
1 1 1    9   34   24 f   15.227   1.1136   2.4039   0.3385   2.2337   0.4785   2.5743   0.4788   14.668   1.6311   15.786   1.5166 -1.118013 2.227257 
1 1 1    9   34   25 o   22.312   0.6804   5.0488   0.3035   5.2873   0.4323   4.8172   0.4261   22.837   0.9466   21.788   0.9777 1.048790 1.360883 
1 1 1    9   34   26 o   23.238   0.5802   5.4531   0.2694   5.2802   0.3709   5.6460   0.3918   22.852   0.8116   23.624   0.8292 -0.7724857 1.160322 
1 1 1    9   34   27 o   18.414   0.6630   3.4552   0.2434   3.7152   0.3414   3.1864   0.3472   19.135   0.8920   17.694   0.9811 1.440832 1.325969 
1 1 1    9   34   28 o   17.275   0.6902   3.0410   0.2384   3.1260   0.3382   2.9571   0.3361   17.519   0.9653   17.032   0.9868 0.4869156 1.380428 
1 1 1    9   34   29 o   6.6522   1.4308   0.4841   0.2119   0.3548   0.2958   0.6204   0.3036   5.8801   2.0470   7.4243   1.9998 -1.544165 2.861692 
1 1 1    9   34   30 o   4.1892   1.2697  -0.0130   0.1996  -0.2030   0.2932   0.1512   0.2725   3.6448   1.6888   4.7336   1.8964 -1.088802 2.539345 
1 1 1    9   34   31 o   4.7902   1.3186   0.1490   0.1923   0.3260   0.2743  -0.0222   0.2697   5.5874   1.9687   3.9929   1.7547 1.594500 2.637151 
1 1 1    9   34   32 o   8.6683   1.0801   0.8312   0.1799   0.6611   0.2585   0.9911   0.2505   7.6394   1.7315   9.6972   1.2918 -2.057767 2.160238 
1 1 1    9   34   33 o   5.8852   1.3001   0.3894   0.1719   0.4798   0.2487   0.3066   0.2380   6.4396   1.8390   5.3308   1.8381 1.108810 2.600104 
1 1 1    9   34   34 o   4.3948   1.2107   0.1165   0.1660  -0.0618   0.2317   0.3046   0.2380   3.5126   1.5785   5.2771   1.8361 -1.764468 2.421336 
1 1 1    9   34   35 o   6.7546   1.1821   0.5403   0.1600   0.4440   0.2386   0.6190   0.2156   6.1213   1.8183   7.3878   1.5110 -1.266503 2.364226 
1 1 1    9   34   36 o   11.664   0.6380   1.4227   0.1480   1.5653   0.2075   1.2750   0.2112   12.291   0.8442   11.038   0.9568 1.252842 1.275995 
1 1 1    9   34   37 o   7.3915   0.9326   0.6082   0.1342   0.6882   0.1913   0.5308   0.1883   7.9783   1.1990   6.8047   1.4289 1.173580 1.865289 
1 1 1    9   34   38 o   3.5351   1.0514   0.0549   0.1283   0.1128   0.1781  -0.0077   0.1850   3.8014   1.5289   3.2689   1.4436 0.5325463 2.102731 
1 1 1    9   34   39 o   12.245   0.4922   1.5478   0.1204   1.6443   0.1727   1.4564   0.1680   12.623   0.6840   11.867   0.7079 0.7560177 0.9844260 
1 1 1    9   34   40 o   9.3703   0.6022   0.9303   0.1125   0.8648   0.1606   0.9934   0.1577   9.0221   0.8902   9.7185   0.8113 -0.6963768 1.204466 
1 1 1    9   34   41 o   9.1220   0.5822   0.8846   0.1056   0.7724   0.1472   1.0036   0.1517   8.4968   0.8663   9.7471   0.7781 -1.250303 1.164437 
1 1 1    9   34   42 o   3.3683   0.9541   0.1022   0.0986   0.0682   0.1381   0.1374   0.1408   3.1449   1.3141   3.5917   1.3836 -0.4467857 1.908171 
1 1 1    9   34   43 o   2.9720   0.9099   0.0392   0.1002   0.0115   0.1502   0.0614   0.1345   2.9007   1.2883   3.0432   1.2854 -0.1424246 1.819847 
1 1 1    9   34   44 o   9.1991   0.4833   0.8855   0.0882   0.9731   0.1357   0.8215   0.1160   9.5690   0.7091   8.8292   0.6569 0.7398958 0.9666324 
1 1 1    9   34   45 o   2.9635   0.8454   0.0742   0.0773   0.0838   0.1083   0.0641   0.1104   3.0265   1.2013   2.9004   1.1897 0.1261349 1.690729 
1 1 1    9   34   46 o   2.7445   0.8029   0.0497   0.0724   0.0710   0.0983   0.0245   0.1071   2.8679   1.1427   2.6211   1.1283 0.2467690 1.605813 
1 1 1    9   34   47 o   2.4334   0.7398   0.0098   0.0663  -0.0300   0.0924   0.0520   0.0952   2.1646   0.9830   2.7022   1.1059 -0.5376091 1.479644 
1 1 1    9   34   48 o   2.5387   0.7371   0.0245   0.0632  -0.0340   0.0865   0.0917   0.0927   2.0724   0.9438   3.0050   1.1325 -0.9325440 1.474169 
1 1 1    9   34   49 o   2.8998   0.7528   0.0861   0.0573   0.0770   0.0789   0.0963   0.0833   2.7950   1.0467   3.0045   1.0823 -0.2094817 1.505589 
1 1 1    9   34   50 o   4.0428   0.6251   0.1826   0.0512   0.1109   0.0704   0.2633   0.0746   3.1267   0.9984   4.9589   0.7524 -1.832188 1.250182 
1 1 1    9   34   51 o   2.5601   0.6929   0.0567   0.0507   0.0812   0.0705   0.0306   0.0729   2.7900   0.9967   2.3302   0.9628 0.4598048 1.385728 
1 1 1    9   34   52 o   1.9977   0.6251  -0.0092   0.0494  -0.0041   0.0683  -0.0148   0.0715   2.0117   0.8834   1.9836   0.8845 0.2813518E-01 1.250114 
1 1 1    9   34   53 o   3.3998   0.6390   0.1319   0.0442   0.1320   0.0611   0.1317   0.0640   3.4063   0.8874   3.3933   0.9197 0.1302123E-01 1.278020 
1 1 1    9   34   54 o   2.1356   0.6302   0.0203   0.0449   0.0288   0.0601   0.0095   0.0676   2.1705   0.8821   2.1007   0.9002 0.6980348E-01 1.260359 
1 1 1    9   35    0 o   32.187   0.6386   10.417   0.5804   10.417   0.5804   10.417   0.5804   32.187   0.9031   32.187   0.9031 0.000000 0.000000 
1 1 1    9   35    1 o   13.728   1.4341   1.9971   0.3721   1.4511   0.5221   2.5608   0.5304   11.622   2.3282   15.833   1.6750 -4.211416 2.868106 
1 1 1    9   35    2 o   41.535   0.5666   17.326   0.4704   17.623   0.6804   17.053   0.6509   41.874   0.8124   41.197   0.7900 0.6769218 1.133224 
1 1 1    9   35    3 o   7.8255   1.9549   0.5864   0.3861   0.4203   0.5895   0.7111   0.5108   7.3684   2.8330   8.2825   2.6945 -0.9141302 3.909756 
1 1 1    9   35    4 o   29.075   0.7000   8.4928   0.4064   9.1022   0.5931   7.9534   0.5580   30.056   0.9867   28.094   0.9931 1.961975 1.399964 
1 1 1    9   35    5 o   29.835   0.7072   8.9820   0.4210   9.1379   0.5790   8.8073   0.6132   30.119   0.9612   29.551   1.0375 0.5675640 1.414345 
1 1 1    9   35    6 o   32.710   0.6272   10.756   0.4096   11.682   0.5889   9.8893   0.5700   34.076   0.8641   31.343   0.9093 2.733244 1.254376 
1 1 1    9   35    7 o   32.069   0.6548   10.331   0.4186   10.061   0.5657   10.657   0.6221   31.615   0.8947   32.524   0.9564 -0.9080257 1.309692 
1 1 1    9   35    8 o   15.525   1.1299   2.4601   0.3507   2.3955   0.4878   2.5292   0.5046   15.315   1.5924   15.735   1.6034 -0.4191628 2.259816 
1 1 1    9   35    9 o   27.468   0.6797   7.5996   0.3730   8.1224   0.5346   7.1039   0.5206   28.392   0.9415   26.544   0.9806 1.848108 1.359412 
1 1 1    9   35   10 o   22.712   0.7827   5.2180   0.3552   5.3446   0.4970   5.0858   0.5080   23.000   1.0804   22.425   1.1326 0.5750694 1.565302 
1 1 1    9   35   11 o   31.111   0.6100   9.7458   0.3795   9.5644   0.5363   9.9276   0.5370   30.820   0.8701   31.403   0.8550 -0.5833759 1.219902 
1 1 1    9   35   12 o   9.4666   1.6300   0.9757   0.3077   0.8117   0.4300   1.1479   0.4405   8.6370   2.4030   10.296   2.2030 -1.659173 3.259980 
1 1 1    9   35   13 o   5.3763   1.6200   0.0345   0.3068   0.0601   0.4308   0.0081   0.4369   5.4391   2.2990   5.3135   2.2829 0.1256604 3.239909 
1 1 1    9   35   14 o   12.049   1.2985   1.5033   0.3129   1.5392   0.4466   1.4687   0.4384   12.192   1.8315   11.907   1.8411 0.2848577 2.596964 
1 1 1    9   35   15 o   8.5381   1.6792   0.7991   0.3080   0.5304   0.4413   1.0543   0.4300   7.2617   2.5028   9.8145   2.2394 -2.552788 3.358439 
1 1 1    9   35   16 o   6.5198   1.6777   0.3101   0.3056   0.6730   0.4469  -0.0088   0.4189   7.9076   2.5155   5.1321   2.2206 2.775500 3.355446 
1 1 1    9   35   17 o   16.830   1.0146   2.9111   0.3391   2.8757   0.5084   2.9394   0.4552   16.711   1.5213   16.949   1.3429 -0.2383595 2.029213 
1 1 1    9   35   18 o   28.353   0.6560   8.1347   0.3718   8.0615   0.5340   8.2036   0.5179   28.222   0.9460   28.483   0.9091 -0.2606945 1.312015 
1 1 1    9   35   19 o   23.154   0.7239   5.4421   0.3350   5.2289   0.4733   5.6563   0.4743   22.693   1.0429   23.615   1.0042 -0.9222527 1.447738 
1 1 1    9   35   20 f   10.174   1.5045   1.1392   0.3027   1.4842   0.4297   0.7995   0.4265   11.897   1.8061   8.4515   2.4067 3.445071 3.009012 
1 1 1    9   35   21 o   17.224   0.7814   3.0263   0.2690   3.1052   0.3772   2.9446   0.3837   17.460   1.0802   16.988   1.1293 0.4718285 1.562752 
1 1 1    9   35   22 f   17.697   0.7217   3.1862   0.2554   3.0805   0.3567   3.2972   0.3657   17.394   1.0254   17.999   1.0159 -0.6042690 1.443463 
1 1 1    9   35   23 o   12.658   1.0899   1.7031   0.2701   1.9031   0.3631   1.4550   0.4043   13.572   1.3376   11.744   1.7212 1.827987 2.179828 
1 1 1    9   35   24 o   6.6968   1.5015   0.4619   0.2554   0.7696   0.3448   0.0878   0.3801   8.2698   2.0838   5.1237   2.1623 3.146125 3.002990 
1 1 1    9   35   25 o   16.396   0.8044   2.8163   0.2583   3.2506   0.3522   2.3113   0.3798   17.845   0.9870   14.947   1.2705 2.897343 1.608813 
1 1 1    9   35   26 o   8.2633   1.4785   0.7887   0.2461   0.8917   0.3358   0.6690   0.3618   8.9032   1.9398   7.6235   2.2317 1.279717 2.956922 
1 1 1    9   35   27 o   11.220   1.0164   1.3194   0.2264   1.5643   0.3350   1.1137   0.3071   12.196   1.3732   10.243   1.4990 1.953365 2.032884 
1 1 1    9   35   28 o   23.210   0.5136   5.4733   0.2376   5.4826   0.3513   5.4654   0.3225   23.213   0.7566   23.208   0.6948 0.5071640E-02 1.027263 
1 1 1    9   35   29 o   6.4586   1.4064   0.4735   0.2019   0.5978   0.2967   0.3662   0.2756   7.1433   1.9987   5.7739   1.9792 1.369423 2.812807 
1 1 1    9   35   30 o   7.0583   1.3385   0.5810   0.1925   0.6245   0.2834   0.5438   0.2623   7.2903   1.9178   6.8262   1.8675 0.4640760 2.676901 
1 1 1    9   35   31 o   25.175   0.4207   6.4284   0.2117   6.3788   0.2943   6.4816   0.3048   25.080   0.5867   25.271   0.6030 -0.1913490 0.8413217 
1 1 1    9   35   32 o   9.9415   0.8628   1.0545   0.1712   0.9656   0.2381   1.1495   0.2463   9.4905   1.2546   10.393   1.1848 -0.9019871 1.725619 
1 1 1    9   35   33 o   4.2923   1.1701   0.1223   0.1584   0.3108   0.2190  -0.0845   0.2293   5.2072   1.7641   3.3774   1.5377 1.829796 2.340164 
1 1 1    9   35   34 o   9.0660   0.8815   0.8931   0.1598   0.8847   0.2272   0.9014   0.2248   9.0158   1.2602   9.1161   1.2330 -0.1002302 1.763069 
1 1 1    9   35   35 o   3.7965   1.1100   0.0842   0.1406   0.1583   0.1925  -0.0005   0.2058   4.1349   1.6129   3.4581   1.5254 0.6768234 2.219967 
1 1 1    9   35   36 o   7.0629   0.8836   0.5575   0.1218   0.5206   0.1735   0.5934   0.1711   6.7442   1.3341   7.3816   1.1591 -0.6373668 1.767244 
1 1 1    9   35   37 f   2.6471   0.8743  -0.1411   0.1197  -0.0274   0.1582  -0.2936   0.1832   2.9252   1.3097   2.3690   1.1586 0.5562520 1.748604 
1 1 1    9   35   38 o   8.7798   0.5921   0.8172   0.1037   0.8094   0.1415   0.8263   0.1524   8.7516   0.8085   8.8081   0.8653 -0.5650997E-01 1.184258 
1 1 1    9   35   39 o   16.007   0.3373   2.5984   0.1072   2.8081   0.1639   2.4414   0.1418   16.553   0.4950   15.461   0.4585 1.091778 0.6746699 
1 1 1    9   35   40 o   6.5164   0.7060   0.4729   0.0918   0.4472   0.1245   0.5033   0.1358   6.3343   0.9831   6.6984   1.0136 -0.3641038 1.412048 
1 1 1    9   35   41 o   6.2425   0.6838   0.4337   0.0852   0.4082   0.1166   0.4629   0.1249   6.0483   0.9642   6.4367   0.9699 -0.3883619 1.367627 
1 1 1    9   35   42 o   4.9262   0.8282   0.2960   0.0828   0.3961   0.1178   0.1982   0.1165   5.8498   1.0448   4.0026   1.2852 1.847205 1.656340 
1 1 1    9   35   43 f   4.7638   0.7977   0.2708   0.0757   0.2096   0.1050   0.3371   0.1093   4.1440   1.1992   5.3835   1.0524 -1.239526 1.595440 
1 1 1    9   35   44 o   6.4222   0.5356   0.4413   0.0687   0.4187   0.0953   0.4659   0.0993   6.2480   0.7625   6.5965   0.7524 -0.3485327 1.071183 
1 1 1    9   35   45 o   5.0594   0.6753   0.2935   0.0661   0.3345   0.0901   0.2457   0.0972   5.5607   0.8098   4.5582   1.0810 1.002537 1.350685 
1 1 1    9   35   46 f   4.5664   0.6607   0.2475   0.0596   0.3476   0.0821   0.1361   0.0866   5.7149   0.7182   3.4179   1.1091 2.297032 1.321361 
1 1 1    9   35   47 o   2.7373   0.7409   0.0700   0.0568   0.0705   0.0802   0.0696   0.0805   2.7406   1.0476   2.7339   1.0479 0.6715775E-02 1.481800 
1 1 1    9   35   48 o   3.0981   0.7286   0.1075   0.0534   0.1257   0.0745   0.0884   0.0764   3.3010   1.0234   2.8951   1.0373 0.4058928 1.457219 
1 1 1    9   35   49 o   2.4126   0.6806   0.0377   0.0509   0.0055   0.0707   0.0723   0.0732   2.1109   0.9128   2.7143   1.0099 -0.6034465 1.361272 
1 1 1    9   35   50 o   2.3430   0.6587   0.0395   0.0465   0.0251   0.0644   0.0552   0.0672   2.1891   0.9048   2.4970   0.9576 -0.3078613 1.317426 
1 1 1    9   35   51 o   2.4019   0.6424   0.0503   0.0427   0.0341   0.0594   0.0677   0.0615   2.2137   0.8860   2.5901   0.9304 -0.3763697 1.284735 
1 1 1    9   35   52 o   2.4772   0.5973   0.0607   0.0375   0.0924   0.0523   0.0270   0.0539   2.8771   0.8504   2.0774   0.8389 0.7997475 1.194537 
1 1 1    9   36    0 o   22.379   0.7955   5.0800   0.5008   5.0800   0.5008   5.0800   0.5008   22.379   1.1250   22.379   1.1250 0.000000 0.000000 
1 1 1    9   36    1 o   20.658   0.8257   4.3271   0.3410   4.1881   0.4739   4.4764   0.4910   20.314   1.1665   21.001   1.1691 -0.6868229 1.651469 
1 1 1    9   36    2 o   35.532   0.6036   12.742   0.4279   12.465   0.6229   12.990   0.5889   35.155   0.8860   35.909   0.8200 -0.7543869 1.207190 
1 1 1    9   36    3 o   22.565   0.7862   5.1565   0.3546   4.9116   0.4936   5.4178   0.5097   22.009   1.1213   23.120   1.1023 -1.111567 1.572387 
1 1 1    9   36    4 o   9.8796   1.6310   1.1564   0.3373   0.5168   0.5402   1.5650   0.4318   7.4614   2.7492   12.298   1.7556 -4.836492 3.261958 
1 1 1    9   36    5 o   6.2854   1.7367   0.2880   0.3169   0.2401   0.4503   0.3350   0.4460   6.1189   2.4433   6.4518   2.4687 -0.3329625 3.473413 
1 1 1    9   36    6 o   20.944   0.8214   4.4656   0.3428   4.5825   0.4691   4.3316   0.5022   21.255   1.1035   20.633   1.2171 0.6217175 1.642827 
1 1 1    9   36    7 o   7.6094   1.7274   0.5983   0.3108   0.3489   0.4405   0.8454   0.4386   6.4762   2.4607   8.7426   2.4249 -2.266461 3.454725 
1 1 1    9   36    8 o   7.8116   1.7818   0.6545   0.3162   0.6668   0.4317   0.6402   0.4645   7.8520   2.4693   7.7712   2.5696 0.8078718E-01 3.563695 
1 1 1    9   36    9 o   7.7025   1.7167   0.6249   0.3022   0.8280   0.4373   0.4393   0.4181   8.6387   2.4298   6.7664   2.4258 1.872244 3.433383 
1 1 1    9   36   10 o   12.410   1.3268   1.6640   0.3125   1.2911   0.4513   2.0073   0.4330   10.873   2.1521   13.947   1.5523 -3.074205 2.653525 
1 1 1    9   36   11 o   13.359   1.1712   1.8485   0.3072   2.3391   0.4492   1.4176   0.4210   15.068   1.4907   11.650   1.8068 3.417815 2.342397 
1 1 1    9   36   12 o   11.425   1.3757   1.3978   0.3036   1.6824   0.4363   1.1306   0.4228   12.711   1.7164   10.139   2.1503 2.571857 2.751354 
1 1 1    9   36   13 o   11.133   1.3856   1.3238   0.3012   1.1936   0.4180   1.4644   0.4345   10.450   2.0736   11.816   1.8384 -1.365789 2.771220 
1 1 1    9   36   14 o   16.533   0.9745   2.8199   0.3211   2.5910   0.4584   3.0403   0.4499   15.850   1.4461   17.217   1.3065 -1.367546 1.948947 
1 1 1    9   36   15 o   11.467   1.3690   1.4141   0.3059   1.2877   0.4355   1.5372   0.4297   10.832   2.0845   12.102   1.7752 -1.269339 2.737996 
1 1 1    9   36   16 o   5.0359   1.5493  -0.0099   0.2916  -0.0373   0.4099   0.0181   0.4148   4.9416   2.1673   5.1301   2.2146 -0.1884494 3.098657 
1 1 1    9   36   17 o   28.953   0.5080   8.4582   0.2941   8.6465   0.4178   8.2733   0.4141   29.274   0.7137   28.632   0.7231 0.6421127 1.015984 
1 1 1    9   36   18 o   8.9313   1.3849   0.8843   0.2414   0.7203   0.3376   1.0558   0.3453   8.0195   2.0856   9.8432   1.8225 -1.823697 2.769713 
1 1 1    9   36   19 o   15.022   0.7848   2.3117   0.2357   2.3903   0.3334   2.2332   0.3332   15.284   1.0909   14.761   1.1286 0.5227365 1.569599 
1 1 1    9   36   20 o   17.832   0.6502   3.2357   0.2319   3.1806   0.3274   3.2912   0.3284   17.678   0.9261   17.987   0.9129 -0.3089905 1.300396 
1 1 1    9   36   21 o   22.761   0.5337   5.2473   0.2429   5.2965   0.3431   5.1979   0.3441   22.870   0.7501   22.653   0.7594 0.2174263 1.067429 
1 1 1    9   36   22 o   8.2125   1.3238   0.7590   0.2129   0.7961   0.2995   0.7211   0.3027   8.4375   1.8265   7.9875   1.9167 0.4500227 2.647599 
1 1 1    9   36   23 o   6.6144   1.3262   0.4901   0.1926   0.3012   0.2722   0.6795   0.2726   5.4607   1.9574   7.7682   1.7900 -2.307505 2.652471 
1 1 1    9   36   24 o   14.488   0.6968   2.1666   0.2013   2.2643   0.2789   2.0603   0.2909   14.849   0.9391   14.127   1.0297 0.7223873 1.393615 
1 1 1    9   36   25 o   15.944   0.5989   2.5968   0.1907   2.8018   0.2759   2.4094   0.2638   16.550   0.8336   15.337   0.8601 1.213756 1.197717 
1 1 1    9   36   26 o   4.5460   1.2779   0.1563   0.1746   0.1917   0.2482   0.1216   0.2457   4.7216   1.8334   4.3703   1.7808 0.3513765 2.555867 
1 1 1    9   36   27 o   12.609   0.7695   1.6687   0.1932   1.7319   0.2646   1.5967   0.2827   12.896   1.0261   12.322   1.1471 0.5743713 1.539026 
1 1 1    9   36   28 o   8.9348   1.0299   0.8868   0.1782   0.9615   0.2450   0.8028   0.2597   9.4673   1.2938   8.4023   1.6027 1.065032 2.059739 
1 1 1    9   36   29 o   7.7954   1.1172   0.6973   0.1701   0.7590   0.2299   0.6227   0.2528   8.3428   1.3780   7.2480   1.7590 1.094832 2.234493 
1 1 1    9   36   30 o   9.5485   0.8694   0.9709   0.1649   0.8453   0.2201   1.1317   0.2491   8.8450   1.2441   10.252   1.2147 -1.406855 1.738787 
1 1 1    9   36   31 o   3.1894   1.0149  -0.1030   0.1440   0.0671   0.2037  -0.2730   0.2035   3.7485   1.5824   2.6303   1.2714 1.118179 2.029886 
1 1 1    9   36   32 o   4.6759   1.1515   0.2353   0.1421   0.0905   0.2078   0.3624   0.1947   3.8596   1.6123   5.4921   1.6445 -1.632455 2.302992 
1 1 1    9   36   33 o   9.0279   0.7680   0.8838   0.1376   0.8163   0.2014   0.9428   0.1885   8.6543   1.1638   9.4014   1.0025 -0.7471333 1.536055 
1 1 1    9   36   34 o   4.6312   1.1139   0.2426   0.1304   0.1264   0.1843   0.3592   0.1845   3.8546   1.5532   5.4077   1.5972 -1.553094 2.227864 
1 1 1    9   36   35 o   8.3720   0.6539   0.7489   0.1093   0.6969   0.1494   0.8089   0.1603   8.0590   0.9268   8.6851   0.9228 -0.6261368 1.307884 
1 1 1    9   36   36 o   3.4552   0.9861   0.1046   0.1046   0.1090   0.1392   0.0989   0.1586   3.4359   1.3628   3.4745   1.4257 -0.3863931E-01 1.972248 
1 1 1    9   36   37 o   10.099   0.4760   1.0668   0.0954   1.0279   0.1266   1.1180   0.1452   9.9116   0.6388   10.287   0.7058 -0.3750782 0.9519097 
1 1 1    9   36   38 o   2.9608   0.8864   0.0465   0.0913   0.0055   0.1228   0.0971   0.1364   2.6566   1.1742   3.2650   1.3281 -0.6084220 1.772747 
1 1 1    9   36   39 o   3.2196   0.8975   0.1018   0.0854   0.1122   0.1155   0.0893   0.1268   3.2732   1.2554   3.1660   1.2831 0.1072445 1.795059 
1 1 1    9   36   40 o   7.6204   0.5177   0.6164   0.0787   0.5683   0.1071   0.6730   0.1161   7.2973   0.7337   7.9435   0.7306 -0.6462421 1.035399 
1 1 1    9   36   41 o   2.6171   0.7895   0.0292   0.0730   0.0210   0.1042   0.0372   0.1024   2.5741   1.1105   2.6601   1.1226 -0.8598638E-01 1.579014 
1 1 1    9   36   42 o   4.2918   0.7661   0.2192   0.0672   0.1610   0.0945   0.2785   0.0954   3.6729   1.1556   4.9107   1.0061 -1.237794 1.532189 
1 1 1    9   36   43 o   3.4248   0.7639   0.1327   0.0626   0.1960   0.0879   0.0677   0.0891   4.0716   1.0667   2.7781   1.0939 1.293500 1.527852 
1 1 1    9   36   44 o   2.9040   0.7774   0.0834   0.0621   0.0786   0.0895   0.0877   0.0862   2.8713   1.1036   2.9367   1.0951 -0.6541729E-01 1.554718 
1 1 1    9   36   45 o   2.0958   0.6716  -0.0356   0.0617  -0.0709   0.0857   0.0024   0.0889   1.8841   0.8847   2.3075   1.0106 -0.4233806 1.343168 
1 1 1    9   36   46 o   3.0203   0.7397   0.0996   0.0552   0.1208   0.0762   0.0763   0.0800   3.2458   1.0395   2.7948   1.0526 0.4509683 1.479431 
1 1 1    9   36   47 o   3.7805   0.6679   0.1628   0.0504   0.1393   0.0684   0.1908   0.0747   3.4781   0.9543   4.0828   0.9348 -0.6047740 1.335872 
1 1 1    9   36   48 o   1.9603   0.6142  -0.0104   0.0479  -0.0023   0.0670  -0.0189   0.0684   2.0070   0.8784   1.9136   0.8588 0.9339213E-01 1.228415 
1 1 1    9   36   49 o   3.6326   0.5698   0.1472   0.0403   0.1408   0.0559   0.1542   0.0582   3.5489   0.8054   3.7162   0.8063 -0.1673610 1.139614 
1 1 1    9   36   50 o   5.1817   0.3225   0.2746   0.0333   0.2472   0.0459   0.3052   0.0484   4.9056   0.4679   5.4577   0.4438 -0.5520625 0.6448999 
1 1 1    9   37    0 o   36.469   0.4880   13.363   0.5030   13.363   0.5030   13.363   0.5030   36.469   0.6901   36.469   0.6901 0.000000 0.000000 
1 1 1    9   37    1 o   7.9914   1.5764   0.7098   0.2742   0.9646   0.3809   0.4357   0.3950   9.3455   2.0905   6.6372   2.3600 2.708325 3.152720 
1 1 1    9   37    2 o   12.272   1.1121   1.5694   0.2678   1.2082   0.3711   1.9619   0.3869   10.745   1.7267   13.798   1.4019 -3.052133 2.224110 
1 1 1    9   37    3 o   13.457   1.0127   1.8834   0.2703   1.6752   0.3916   2.0729   0.3736   12.708   1.5405   14.206   1.3150 -1.497778 2.025427 
1 1 1    9   37    4 o   17.623   0.7950   3.1697   0.2798   3.1345   0.4057   3.2016   0.3863   17.519   1.1579   17.727   1.0895 -0.2078876 1.589916 
1 1 1    9   37    5 o   13.424   1.1491   1.8300   0.3011   2.1039   0.4938   1.6679   0.3799   14.162   1.7436   12.687   1.4974 1.474369 2.298272 
1 1 1    9   37    6 o   13.725   1.0331   1.9694   0.2803   1.6936   0.4053   2.2224   0.3882   12.752   1.5891   14.698   1.3206 -1.946663 2.066169 
1 1 1    9   37    7 o   18.645   0.7589   3.5173   0.2810   3.7593   0.4287   3.3350   0.3720   19.188   1.1170   18.102   1.0276 1.086641 1.517717 
1 1 1    9   37    8 o   7.4522   1.6186   0.6114   0.2662   0.7105   0.3815   0.5173   0.3716   7.9565   2.2797   6.9479   2.2983 1.008650 3.237156 
1 1 1    9   37    9 f   19.099   0.8126   3.6845   0.3083   4.2785   0.4670   3.2255   0.4105   20.448   1.1420   17.750   1.1564 2.698809 1.625274 
1 1 1    9   37   10 o   6.0589   1.6270   0.3191   0.2737   0.2430   0.3921   0.3914   0.3821   5.7645   2.2867   6.3533   2.3150 -0.5888314 3.253998 
1 1 1    9   37   11 o   20.605   0.7020   4.3033   0.2886   4.6588   0.4266   4.0034   0.3918   21.384   0.9974   19.826   0.9881 1.557734 1.404003 
1 1 1    9   37   12 o   12.095   1.0682   1.5510   0.2539   1.3392   0.3769   1.7270   0.3435   11.269   1.6725   12.921   1.3293 -1.651690 2.136403 
1 1 1    9   37   13 o   16.547   0.6967   2.7939   0.2304   2.7028   0.3284   2.8822   0.3233   16.274   1.0088   16.821   0.9611 -0.5468903 1.393383 
1 1 1    9   37   14 o   29.429   0.4373   8.7287   0.2574   8.9419   0.3669   8.5222   0.3611   29.784   0.6160   29.075   0.6209 0.7093124 0.8746300 
1 1 1    9   37   15 f   17.491   0.6126   3.1086   0.2142   3.0401   0.2978   3.1820   0.3083   17.293   0.8612   17.689   0.8714 -0.3956547 1.225139 
1 1 1    9   37   16 o   14.089   0.7412   2.0391   0.2087   2.1284   0.2940   1.9484   0.2962   14.410   1.0202   13.768   1.0755 0.6414824 1.482442 
1 1 1    9   37   17 o   6.2177   1.3944   0.4274   0.1976   0.5111   0.2753   0.3386   0.2838   6.7233   1.9400   5.7121   2.0033 1.011190 2.788701 
1 1 1    9   37   18 o   10.209   0.9412   1.1031   0.1903   1.2401   0.2652   0.9575   0.2734   10.909   1.2154   9.5098   1.4375 1.399405 1.882409 
1 1 1    9   37   19 o   13.566   0.7214   1.9056   0.1930   2.3109   0.2773   1.5249   0.2687   15.008   0.9238   12.124   1.1083 2.883672 1.442766 
1 1 1    9   37   20 o   5.9665   1.3487   0.3964   0.1829   0.3288   0.2522   0.4713   0.2656   5.5238   1.8934   6.4091   1.9211 -0.8852935 2.697337 
1 1 1    9   37   21 o   5.8175   1.3299   0.3790   0.1761   0.4155   0.2584   0.3473   0.2405   6.0366   1.9122   5.5983   1.8488 0.4382501 2.659785 
1 1 1    9   37   22 o   5.2998   1.2889   0.2972   0.1695   0.1972   0.2386   0.3992   0.2409   4.6961   1.8031   5.9035   1.8422 -1.207338 2.577777 
1 1 1    9   37   23 o   13.731   0.6151   1.9452   0.1687   1.8388   0.2395   2.0500   0.2376   13.345   0.8972   14.118   0.8416 -0.7722034 1.230131 
1 1 1    9   37   24 o   11.104   0.7459   1.2831   0.1650   1.1767   0.2217   1.4152   0.2470   10.596   1.0460   11.612   1.0636 -1.015484 1.491750 
1 1 1    9   37   25 o   9.1182   0.8204   0.8845   0.1493   0.8084   0.2089   0.9637   0.2133   8.6982   1.2010   9.5381   1.1181 -0.8398943 1.640875 
1 1 1    9   37   26 o   6.6803   1.1000   0.5178   0.1444   0.5299   0.2039   0.5057   0.2044   6.7688   1.5404   6.5919   1.5708 0.1769261 2.200076 
1 1 1    9   37   27 o   4.9007   1.1620   0.2741   0.1343   0.2642   0.1888   0.2842   0.1913   4.8299   1.6379   4.9715   1.6487 -0.1416316 2.324022 
1 1 1    9   37   28 o   5.9507   1.0623   0.4160   0.1286   0.3175   0.1803   0.5181   0.1834   5.1877   1.5886   6.7137   1.4108 -1.525981 2.124578 
1 1 1    9   37   29 o   4.4518   1.1056   0.2204   0.1223   0.2370   0.1706   0.2029   0.1754   4.5656   1.5573   4.3379   1.5697 0.2277222 2.211139 
1 1 1    9   37   30 o   4.2586   1.0679   0.1857   0.1223   0.0642   0.1751   0.3013   0.1708   3.4974   1.4714   5.0199   1.5482 -1.522548 2.135893 
1 1 1    9   37   31 o   6.3698   0.9784   0.4719   0.1212   0.3895   0.1630   0.5737   0.1812   5.7077   1.4293   7.0318   1.3364 -1.324038 1.956805 
1 1 1    9   37   32 o   6.0541   0.9750   0.4380   0.1151   0.4220   0.1560   0.4572   0.1706   5.9554   1.3418   6.1529   1.4150 -0.1974773 1.950056 
1 1 1    9   37   33 o   3.6205   1.0139   0.1276   0.1080   0.1262   0.1410   0.1296   0.1681   3.5526   1.3814   3.6885   1.4846 -0.1359217 2.027862 
1 1 1    9   37   34 o   3.6565   0.9966   0.1464   0.1027   0.1582   0.1345   0.1299   0.1592   3.7128   1.3712   3.6002   1.4466 0.1126025 1.993200 
1 1 1    9   37   35 f   2.9572   0.9084   0.0295   0.0995  -0.0085   0.1314   0.0806   0.1523   2.6619   1.1926   3.2525   1.3705 -0.5906146 1.816801 
1 1 1    9   37   36 o   4.4372   0.9249   0.2481   0.0878   0.2615   0.1216   0.2335   0.1269   4.5771   1.2792   4.2973   1.3360 0.2798171 1.849710 
1 1 1    9   37   37 o   3.6462   0.9063   0.1564   0.0836   0.1140   0.1197   0.1968   0.1169   3.3029   1.2750   3.9894   1.2882 -0.6865070 1.812512 
1 1 1    9   37   38 o   3.7878   0.8556   0.1558   0.0808   0.2793   0.1199   0.0533   0.1092   4.7548   1.2461   2.8208   1.1729 1.934036 1.711293 
1 1 1    9   37   39 o   2.6550   0.7960   0.0314   0.0739   0.0034   0.1036   0.0606   0.1055   2.4680   1.0860   2.8420   1.1641 -0.3739486 1.592049 
1 1 1    9   37   40 o   5.2414   0.6737   0.3091   0.0691   0.3325   0.0989   0.2868   0.0965   5.4950   0.9002   4.9879   1.0026 0.5071192 1.347401 
1 1 1    9   37   41 o   7.2938   0.4693   0.5560   0.0681   0.5033   0.0913   0.6223   0.1024   6.9090   0.6605   7.6786   0.6667 -0.7696004 0.9385425 
1 1 1    9   37   42 o   2.6283   0.7650   0.0458   0.0649   0.0508   0.0910   0.0405   0.0925   2.6591   1.0838   2.5975   1.0799 0.6159353E-01 1.529931 
1 1 1    9   37   43 o   2.6302   0.7452   0.0540   0.0597   0.0636   0.0827   0.0435   0.0862   2.6972   1.0562   2.5632   1.0514 0.1339867 1.490352 
1 1 1    9   37   44 o   2.8595   0.7341   0.0784   0.0572   0.1266   0.0804   0.0291   0.0813   3.3127   1.0686   2.4063   1.0070 0.9063094 1.468287 
1 1 1    9   37   45 o   2.1323   0.6490   0.0051   0.0506   0.0269   0.0727  -0.0155   0.0705   2.2994   0.9567   1.9653   0.8771 0.3341532 1.297957 
1 1 1    9   37   46 o   2.2213   0.6252   0.0255   0.0445   0.0676   0.0625  -0.0180   0.0634   2.5959   0.9370   1.8468   0.8281 0.7490727 1.250479 
1 1 1    9   37   47 o   4.4973   0.4255   0.2096   0.0381   0.1925   0.0510   0.2312   0.0573   4.2934   0.5945   4.7012   0.6090 -0.4078102 0.8510269 
1 1 1    9   37   48 o   2.4207   0.6066   0.0584   0.0372   0.0712   0.0513   0.0441   0.0542   2.5788   0.8537   2.2626   0.8619 0.3161414 1.213141 
1 1 1    9   38    0 o   25.752   0.5238   6.6880   0.3808   6.6880   0.3808   6.6880   0.3808   25.752   0.7407   25.752   0.7407 0.000000 0.000000 
1 1 1    9   38    1 o   12.380   0.9770   1.5974   0.2419   1.6244   0.3417   1.5702   0.3424   12.489   1.3681   12.270   1.3952 0.2198143 1.954015 
1 1 1    9   38    2 o   12.060   0.9925   1.5114   0.2366   1.8447   0.3469   1.2217   0.3234   13.333   1.3010   10.787   1.4992 2.546567 1.984963 
1 1 1    9   38    3 o   5.6383   1.5036   0.2823   0.2338   0.3629   0.3281   0.1991   0.3334   6.0032   2.1492   5.2734   2.1033 0.7298846 3.007192 
1 1 1    9   38    4 o   11.556   1.0517   1.4146   0.2408   1.2563   0.3502   1.5565   0.3316   10.891   1.6075   12.221   1.3565 -1.330123 2.103400 
1 1 1    9   38    5 o   18.134   0.7025   3.3629   0.2547   3.4095   0.3662   3.3192   0.3545   18.252   1.0033   18.016   0.9837 0.2353268 1.405069 
1 1 1    9   38    6 o   14.095   0.9107   2.0769   0.2547   1.9571   0.3777   2.1768   0.3448   13.680   1.3804   14.510   1.1882 -0.8298998 1.821380 
1 1 1    9   38    7 o   4.2674   1.3304  -0.1370   0.2350  -0.4050   0.3259   0.1534   0.3393   3.4427   1.6510   5.0920   2.0867 -1.649226 2.660870 
1 1 1    9   38    8 o   7.2742   1.3814   0.6020   0.2060   0.5430   0.2927   0.6599   0.2900   6.9162   2.0019   7.6322   1.9042 -0.7160683 2.762886 
1 1 1    9   38    9 o   17.064   0.6253   2.9723   0.2134   2.9393   0.2985   3.0068   0.3051   16.969   0.8795   17.159   0.8892 -0.1900425 1.250675 
1 1 1    9   38   10 o   8.5782   1.1796   0.8240   0.1963   0.5167   0.2755   1.1411   0.2799   6.7352   1.9397   10.421   1.3428 -3.685962 2.359199 
1 1 1    9   38   11 f   4.5858   1.3220   0.1267   0.1913   0.0942   0.2683   0.1603   0.2729   4.4283   1.8397   4.7432   1.8990 -0.3148570 2.643972 
1 1 1    9   38   12 o   5.6620   1.3151   0.3246   0.1875   0.5379   0.2650   0.1110   0.2652   6.8518   1.8785   4.4723   1.8409 2.379558 2.630130 
1 1 1    9   38   13 o   4.4305   1.2743   0.0943   0.1839  -0.0403   0.2575   0.2343   0.2626   3.8262   1.6946   5.0349   1.9037 -1.208675 2.548670 
1 1 1    9   38   14 o   6.2882   1.2507   0.4370   0.1772   0.6744   0.2543   0.2129   0.2470   7.7275   1.6917   4.8489   1.8426 2.878614 2.501381 
1 1 1    9   38   15 o   6.8706   1.2342   0.5445   0.1748   0.7077   0.2452   0.3759   0.2492   7.9562   1.5972   5.7851   1.8821 2.171120 2.468482 
1 1 1    9   38   16 o   5.1100   1.3126   0.2558   0.1773   0.3622   0.2542   0.1552   0.2473   5.6870   1.9009   4.5330   1.8105 1.153950 2.625134 
1 1 1    9   38   17 o   12.714   0.6586   1.6687   0.1672   1.5347   0.2324   1.8122   0.2406   12.175   0.9544   13.252   0.9077 -1.076651 1.317133 
1 1 1    9   38   18 o   4.7132   1.2504   0.2132   0.1607   0.2570   0.2247   0.1673   0.2300   4.9542   1.7781   4.4722   1.7586 0.4820323 2.500889 
1 1 1    9   38   19 o   9.5594   0.8265   0.9684   0.1579   0.9204   0.2208   1.0186   0.2260   9.3093   1.1856   9.8095   1.1518 -0.5001211 1.653007 
1 1 1    9   38   20 o   4.8599   1.2211   0.2516   0.1506   0.1984   0.2127   0.3048   0.2131   4.5310   1.7134   5.1888   1.7403 -0.6578026 2.442229 
1 1 1    9   38   21 o   3.4359   1.0736  -0.0237   0.1466  -0.0827   0.2075   0.0349   0.2071   3.2132   1.4628   3.6586   1.5718 -0.4454529 2.147171 
1 1 1    9   38   22 o   8.2269   0.8573   0.7305   0.1407   0.6727   0.1985   0.7888   0.1994   7.8755   1.2605   8.5784   1.1622 -0.7029610 1.714577 
1 1 1    9   38   23 o   9.5542   0.7032   0.9630   0.1343   0.9210   0.1867   1.0081   0.1933   9.3357   1.0000   9.7728   0.9890 -0.4371300 1.406435 
1 1 1    9   38   24 o   3.2247   1.0177  -0.0507   0.1341  -0.1316   0.1776   0.0566   0.2045   2.7599   1.2920   3.6895   1.5728 -0.9296100 2.035386 
1 1 1    9   38   25 o   14.256   0.4511   2.0854   0.1286   2.0143   0.1813   2.1573   0.1823   14.007   0.6474   14.506   0.6283 -0.4996901 0.9021419 
1 1 1    9   38   26 o   4.1733   1.0501   0.1625   0.1203   0.0270   0.1665   0.3107   0.1742   3.2555   1.4041   5.0912   1.5619 -1.835735 2.100210 
1 1 1    9   38   27 o   6.2952   0.9211   0.4578   0.1122   0.4289   0.1569   0.4881   0.1605   6.0686   1.3289   6.5218   1.2759 -0.4531922 1.842196 
1 1 1    9   38   28 o   10.911   0.5135   1.2426   0.1120   1.2302   0.1564   1.2556   0.1606   10.859   0.7201   10.963   0.7324 -0.1034966 1.027098 
1 1 1    9   38   29 o   9.6555   0.5340   0.9817   0.1026   0.8630   0.1428   1.1084   0.1476   9.0283   0.7911   10.283   0.7176 -1.254477 1.068035 
1 1 1    9   38   30 o   7.1492   0.6785   0.5601   0.0967   0.5508   0.1316   0.5709   0.1427   7.1068   0.9262   7.1916   0.9919 -0.8476782E-01 1.357093 
1 1 1    9   38   31 o   4.9856   0.9165   0.3097   0.0925   0.3293   0.1271   0.2876   0.1348   5.1986   1.2385   4.7725   1.3512 0.4261265 1.832947 
1 1 1    9   38   32 o   3.0832   0.9172   0.0671   0.0949   0.0692   0.1229   0.0642   0.1496   3.0165   1.2486   3.1500   1.3439 -0.1334963 1.834403 
1 1 1    9   38   33 o   4.9979   0.8062   0.3026   0.0823   0.3974   0.1144   0.2010   0.1185   5.9709   0.9584   4.0248   1.2967 1.946176 1.612451 
1 1 1    9   38   34 o   2.6792   0.8178   0.0202   0.0806  -0.0125   0.1107   0.0572   0.1176   2.4526   1.0969   2.9058   1.2134 -0.4531405 1.635698 
1 1 1    9   38   35 o   3.1165   0.8616   0.0932   0.0785   0.1170   0.1099   0.0683   0.1123   3.2915   1.2346   2.9414   1.2021 0.3501139 1.723201 
1 1 1    9   38   36 f   2.2109   0.7223  -0.0622   0.0761  -0.0133   0.1071  -0.1122   0.1082   2.4123   1.0789   2.0096   0.9607 0.4027891 1.444658 
1 1 1    9   38   37 o   3.6068   0.8623   0.1523   0.0750   0.1158   0.1047   0.1909   0.1075   3.2628   1.2088   3.9508   1.2301 -0.6880121 1.724623 
1 1 1    9   38   38 o   2.6222   0.7957   0.0195   0.0754  -0.0161   0.1022   0.0622   0.1118   2.3465   1.0515   2.8979   1.1946 -0.5514688 1.591441 
1 1 1    9   38   39 o   2.9537   0.8147   0.0821   0.0695   0.0849   0.0975   0.0792   0.0990   2.9716   1.1503   2.9358   1.1540 0.3580356E-01 1.629415 
1 1 1    9   38   40 o   2.7205   0.7704   0.0533   0.0654   0.0124   0.0919   0.0953   0.0931   2.4018   1.0397   3.0393   1.1372 -0.6374967 1.540812 
1 1 1    9   38   41 o   2.7395   0.7499   0.0673   0.0592   0.0456   0.0864   0.0864   0.0812   2.5805   1.0547   2.8984   1.0662 -0.3179235 1.499715 
1 1 1    9   38   42 o   2.3603   0.6806   0.0353   0.0507   0.0285   0.0707   0.0426   0.0728   2.2893   0.9471   2.4312   0.9778 -0.1418529 1.361280 
1 1 1    9   38   43 o   2.5081   0.6897   0.0536   0.0496   0.0564   0.0722   0.0510   0.0684   2.5496   0.9890   2.4666   0.9615 0.8305192E-01 1.379339 
1 1 1    9   38   44 o   2.3837   0.6308   0.0335   0.0460   0.0994   0.0654  -0.0309   0.0647   2.9811   0.9637   1.7862   0.8142 1.194932 1.261629 
1 1 1    9   38   45 o   2.4916   0.6568   0.0583   0.0443   0.0423   0.0666   0.0711   0.0593   2.3677   0.9415   2.6155   0.9162 -0.2477918 1.313694 
1 1 1    9   38   46 o   4.0286   0.6256   0.1836   0.0489   0.1829   0.0663   0.1845   0.0724   4.0366   0.8479   4.0206   0.9201 0.1600790E-01 1.251227 
1 1 1    9   39    0 o   8.5516   1.8070   0.9646   0.3800   0.9646   0.3800   0.9646   0.3800   8.5516   2.5555   8.5516   2.5555 0.000000 0.000000 
1 1 1    9   39    1 o   4.8681   1.4436   0.1269   0.2371   0.1260   0.3327   0.1279   0.3380   4.8519   2.0341   4.8843   2.0490 -0.3238916E-01 2.887236 
1 1 1    9   39    2 o   13.969   0.8231   2.0537   0.2284   1.8071   0.3257   2.2921   0.3203   13.096   1.2435   14.843   1.0789 -1.746818 1.646261 
1 1 1    9   39    3 f   12.581   0.8707   1.6670   0.2190   1.6349   0.3096   1.6991   0.3099   12.454   1.2432   12.708   1.2193 -0.2546654 1.741340 
1 1 1    9   39    4 o   8.5214   1.1413   0.8031   0.1904   0.8956   0.2743   0.7171   0.2645   9.1044   1.5064   7.9385   1.7148 1.165875 2.282535 
1 1 1    9   39    5 o   7.4058   1.2547   0.6316   0.1835   0.6370   0.2534   0.6255   0.2661   7.4619   1.7300   7.3496   1.8178 0.1122680 2.509468 
1 1 1    9   39    6 o   6.1696   1.3419   0.4375   0.1827   0.3728   0.2536   0.5074   0.2636   5.7490   1.8984   6.5901   1.8972 -0.8411045 2.683864 
1 1 1    9   39    7 o   4.5831   1.3064   0.0782   0.1936   0.3358   0.3004  -0.1047   0.2532   5.6122   2.0519   3.5540   1.6174 2.058186 2.612722 
1 1 1    9   39    8 o   4.6281   1.2866   0.1738   0.1748   0.1299   0.2373   0.2259   0.2585   4.3424   1.7574   4.9137   1.8798 -0.5712638 2.573299 
1 1 1    9   39    9 o   15.420   0.5696   2.4385   0.1756   2.4000   0.2455   2.4789   0.2514   15.297   0.8024   15.543   0.8086 -0.2463751 1.139165 
1 1 1    9   39   10 o   9.1754   0.9643   0.9300   0.1689   1.0384   0.2281   0.7985   0.2513   9.9228   1.1494   8.4281   1.5486 1.494659 1.928529 
1 1 1    9   39   11 o   6.3323   1.2279   0.4691   0.1605   0.5032   0.2247   0.4336   0.2293   6.5768   1.6973   6.0877   1.7748 0.4891438 2.455753 
1 1 1    9   39   12 o   5.4151   1.2280   0.3311   0.1555   0.4366   0.2187   0.2234   0.2210   6.1087   1.7184   4.7215   1.7549 1.387174 2.456081 
1 1 1    9   39   13 o   12.809   0.6174   1.7007   0.1579   1.8105   0.2231   1.5905   0.2235   13.239   0.8427   12.379   0.9026 0.8596916 1.234789 
1 1 1    9   39   14 o   4.7741   1.2110   0.2317   0.1517   0.3382   0.2170   0.1299   0.2120   5.4023   1.7563   4.1460   1.6680 1.256263 2.422094 
1 1 1    9   39   15 o   13.189   0.5832   1.8016   0.1535   1.6885   0.2178   1.9134   0.2165   12.761   0.8534   13.617   0.7949 -0.8555565 1.166303 
1 1 1    9   39   16 o   10.158   0.7425   1.0972   0.1500   1.0075   0.2171   1.1791   0.2074   9.7219   1.1166   10.593   0.9790 -0.8713293 1.484989 
1 1 1    9   39   17 o   10.883   0.6453   1.2394   0.1404   1.2155   0.1990   1.2630   0.1982   10.773   0.9234   10.993   0.9017 -0.2200127 1.290574 
1 1 1    9   39   18 o   3.0880   0.9923  -0.0736   0.1350  -0.0136   0.1879  -0.1375   0.1941   3.2804   1.4509   2.8955   1.3540 0.3849294 1.984555 
1 1 1    9   39   19 o   5.0704   1.1338   0.2942   0.1332   0.1918   0.1835   0.4081   0.1935   4.3047   1.5993   5.8360   1.6076 -1.531368 2.267662 
1 1 1    9   39   20 o   2.9248   0.9494  -0.0873   0.1269  -0.1313   0.1780  -0.0417   0.1811   2.7556   1.2906   3.0939   1.3927 -0.3383408 1.898712 
1 1 1    9   39   21 o   3.7164   1.0596   0.1049   0.1225   0.0633   0.1738   0.1460   0.1726   3.4900   1.4669   3.9427   1.5294 -0.4527118 2.119201 
1 1 1    9   39   22 o   5.1697   1.0550   0.3213   0.1154   0.3432   0.1588   0.2968   0.1681   5.3685   1.4460   4.9709   1.5366 0.3976293 2.110000 
1 1 1    9   39   23 o   6.6199   0.8776   0.4979   0.1127   0.3778   0.1556   0.6304   0.1634   5.6361   1.3879   7.6038   1.0743 -1.967748 1.755102 
1 1 1    9   39   24 o   9.0265   0.6084   0.8559   0.1085   0.8002   0.1411   0.9365   0.1697   8.7024   0.8106   9.3506   0.9076 -0.6482010 1.216870 
1 1 1    9   39   25 o   5.1617   0.9324   0.3274   0.0985   0.3947   0.1340   0.2481   0.1453   5.8254   1.1912   4.4979   1.4348 1.327535 1.864877 
1 1 1    9   39   26 o   4.0936   0.9773   0.1988   0.0958   0.1532   0.1305   0.2521   0.1411   3.6927   1.3523   4.4946   1.4113 -0.8018880 1.954567 
1 1 1    9   39   27 o   4.1175   0.9497   0.2036   0.0919   0.1417   0.1248   0.2769   0.1358   3.5539   1.3192   4.6811   1.3665 -1.127218 1.899392 
1 1 1    9   39   28 o   9.7389   0.4564   0.9948   0.0887   0.9142   0.1221   1.0848   0.1291   9.3150   0.6556   10.163   0.6351 -0.8478441 0.9127733 
1 1 1    9   39   29 o   4.5812   0.8842   0.2585   0.0856   0.1869   0.1187   0.3360   0.1236   3.8974   1.2991   5.2651   1.1997 -1.367727 1.768308 
1 1 1    9   39   30 o   6.2249   0.6744   0.4380   0.0798   0.3342   0.1117   0.5465   0.1142   5.3373   1.0838   7.1125   0.8028 -1.775234 1.348740 
1 1 1    9   39   31 o   2.4629   0.7886  -0.0263   0.0830  -0.0354   0.1104  -0.0144   0.1259   2.3396   1.0656   2.5861   1.1628 -0.2464914 1.577157 
1 1 1    9   39   32 o   3.6158   0.8562   0.1555   0.0729   0.1535   0.1038   0.1575   0.1025   3.5973   1.2147   3.6343   1.2071 -0.3693247E-01 1.712486 
1 1 1    9   39   33 o   2.6439   0.7992   0.0295   0.0751   0.0280   0.1058   0.0310   0.1065   2.6315   1.1269   2.6562   1.1337 -0.2464771E-01 1.598493 
1 1 1    9   39   34 o   4.0154   0.8209   0.1946   0.0698   0.2127   0.0994   0.1770   0.0981   4.1990   1.1504   3.8318   1.1715 0.3672438 1.641862 
1 1 1    9   39   35 o   2.3622   0.7439  -0.0101   0.0711  -0.0258   0.1023   0.0045   0.0988   2.2990   1.0402   2.4254   1.0638 -0.1263571 1.487893 
1 1 1    9   39   36 o   2.6212   0.7590   0.0472   0.0634   0.0487   0.0895   0.0457   0.0899   2.6308   1.0740   2.6116   1.0728 0.1921821E-01 1.518021 
1 1 1    9   39   37 o   4.2504   0.6950   0.2089   0.0580   0.1979   0.0813   0.2202   0.0826   4.1275   0.9954   4.3733   0.9702 -0.2458625 1.390020 
1 1 1    9   39   38 o   3.3510   0.7167   0.1291   0.0537   0.1657   0.0753   0.0913   0.0767   3.7773   0.9867   2.9248   1.0397 0.8525252 1.433322 
1 1 1    9   39   39 o   2.7198   0.6870   0.0589   0.0533  -0.0120   0.0742   0.1344   0.0766   2.0377   0.9051   3.4018   1.0338 -1.364142 1.374041 
1 1 1    9   39   40 o   3.4796   0.6726   0.1382   0.0493   0.1004   0.0685   0.1788   0.0710   3.0001   0.9866   3.9591   0.9145 -0.9590099 1.345217 
1 1 1    9   39   41 o   1.7530   0.5756  -0.0507   0.0491  -0.0646   0.0689  -0.0363   0.0700   1.6705   0.7869   1.8355   0.8404 -0.1649849 1.151274 
1 1 1    9   39   42 o   2.1784   0.6227   0.0214   0.0435  -0.0110   0.0588   0.0605   0.0646   1.8236   0.8083   2.5332   0.9474 -0.7096515 1.245412 
1 1 1    9   39   43 o   5.8024   0.3469   0.3470   0.0402   0.3184   0.0564   0.3763   0.0572   5.5543   0.5079   6.0505   0.4726 -0.4962606 0.6937625 
1 1 1    9   40    0 o   5.4107   1.4743   0.4282   0.2128   0.4282   0.2128   0.4282   0.2128   5.4107   2.0849   5.4107   2.0849 0.000000 0.000000 
1 1 1    9   40    1 o   4.4476   1.1955   0.1856   0.1495   0.2522   0.2120   0.1198   0.2108   4.8231   1.7277   4.0722   1.6529 0.7508740 2.391017 
1 1 1    9   40    2 o   7.8899   1.0916   0.7125   0.1657   0.6854   0.2250   0.7447   0.2449   7.7459   1.5064   8.0340   1.5802 -0.2880177 2.183174 
1 1 1    9   40    3 o   7.6609   1.0935   0.6766   0.1617   0.6901   0.2228   0.6616   0.2350   7.7837   1.4844   7.5381   1.6062 0.2456145 2.187060 
1 1 1    9   40    4 o   10.244   0.8018   1.1266   0.1631   1.2237   0.2251   1.0194   0.2365   10.759   1.0459   9.7287   1.2156 1.030760 1.603659 
1 1 1    9   40    5 o   7.3649   1.2570   0.6528   0.1833   0.6866   0.2612   0.6200   0.2572   7.5720   1.7574   7.1577   1.7978 0.4142723 2.514085 
1 1 1    9   40    6 o   3.7442   1.1156   0.0076   0.1562  -0.1908   0.2249   0.1924   0.2171   3.0209   1.4227   4.4675   1.7189 -1.446629 2.231299 
1 1 1    9   40    7 o   4.7471   1.1575   0.2011   0.1536  -0.0245   0.2142   0.4397   0.2203   3.4516   1.5353   6.0425   1.7326 -2.590887 2.314964 
1 1 1    9   40    8 o   9.5568   0.8676   1.0040   0.1625   0.8168   0.2349   1.1757   0.2250   8.6013   1.3657   10.512   1.0703 -1.910939 1.735178 
1 1 1    9   40    9 o   3.3017   1.0253  -0.0850   0.1443   0.1266   0.2002  -0.3135   0.2081   4.0188   1.6191   2.5846   1.2583 1.434185 2.050553 
1 1 1    9   40   10 o   5.2657   1.1917   0.3283   0.1415   0.3081   0.1950   0.3508   0.2058   5.1194   1.6646   5.4121   1.7057 -0.2926960 2.383312 
1 1 1    9   40   11 o   3.6820   1.1014   0.0524   0.1441   0.1376   0.1923  -0.0567   0.2177   4.0230   1.5998   3.3409   1.5142 0.6820824 2.202724 
1 1 1    9   40   12 o   8.2491   0.8616   0.7553   0.1371   0.8596   0.1914   0.6454   0.1965   8.9612   1.0677   7.5371   1.3526 1.424069 1.723204 
1 1 1    9   40   13 f   6.3541   1.0405   0.4772   0.1322   0.3379   0.1855   0.6206   0.1883   5.3100   1.6086   7.3982   1.3204 -2.088238 2.081086 
1 1 1    9   40   14 o   10.387   0.6109   1.1320   0.1268   1.1362   0.1762   1.1274   0.1826   10.417   0.8457   10.357   0.8817 0.6027222E-01 1.221728 
1 1 1    9   40   15 o   3.1553   0.9848  -0.0144   0.1235   0.0431   0.1759  -0.0704   0.1734   3.4011   1.4545   2.9096   1.3281 0.4915268 1.969628 
1 1 1    9   40   16 o   7.0854   0.8613   0.5645   0.1181   0.6498   0.1669   0.4791   0.1671   7.7436   1.0779   6.4272   1.3438 1.316442 1.722689 
1 1 1    9   40   17 o   3.1805   0.9722   0.0193   0.1146  -0.0321   0.1602   0.0731   0.1641   2.9179   1.3119   3.4430   1.4350 -0.5251329 1.944341 
1 1 1    9   40   18 o   4.6986   1.0110   0.2646   0.1079   0.3484   0.1501   0.1749   0.1552   5.3936   1.3845   4.0036   1.4736 1.389981 2.022016 
1 1 1    9   40   19 o   4.6459   1.0240   0.2634   0.1054   0.2738   0.1455   0.2518   0.1529   4.7431   1.4218   4.5488   1.4741 0.1943002 2.048054 
1 1 1    9   40   20 o   2.9138   0.9035  -0.0098   0.1040  -0.0931   0.1439   0.0811   0.1503   2.4925   1.1658   3.3351   1.3807 -0.8425727 1.807071 
1 1 1    9   40   21 o   4.1857   0.9925   0.2108   0.1000   0.1549   0.1403   0.2685   0.1425   3.7356   1.3962   4.6358   1.4110 -0.9001596 1.985032 
1 1 1    9   40   22 f   6.3017   0.7718   0.4567   0.0945   0.4798   0.1296   0.4305   0.1382   6.5732   0.9857   6.0301   1.1879 0.5431013 1.543647 
1 1 1    9   40   23 o   2.8646   0.8753   0.0334   0.0917   0.0196   0.1256   0.0492   0.1341   2.7543   1.2040   2.9749   1.2709 -0.2206016 1.750663 
1 1 1    9   40   24 o   2.9045   0.8842   0.0380   0.0919   0.0203   0.1205   0.0626   0.1420   2.7129   1.1825   3.0962   1.3149 -0.3832207 1.768389 
1 1 1    9   40   25 o   2.8555   0.8430   0.0381   0.0849   0.1104   0.1178  -0.0401   0.1225   3.2692   1.2645   2.4419   1.1153 0.8273094 1.686066 
1 1 1    9   40   26 o   6.2156   0.6429   0.4261   0.0798   0.4249   0.1106   0.4274   0.1154   6.2190   0.8894   6.2122   0.9286 0.6783009E-02 1.285818 
1 1 1    9   40   27 o   3.6041   0.8871   0.1518   0.0789   0.1835   0.1142   0.1227   0.1092   3.8720   1.2738   3.3362   1.2349 0.5358274 1.774164 
1 1 1    9   40   28 o   3.4059   0.8460   0.1261   0.0748   0.1906   0.1073   0.0649   0.1045   3.9479   1.2290   2.8639   1.1631 1.084012 1.692096 
1 1 1    9   40   29 o   2.7452   0.8195   0.0412   0.0772   0.0521   0.1115   0.0312   0.1070   2.8294   1.1814   2.6610   1.1360 0.1683981 1.638935 
1 1 1    9   40   30 o   2.8178   0.8239   0.0414   0.0807   0.1084   0.1088  -0.0404   0.1202   3.2175   1.2228   2.4180   1.1046 0.7995131 1.647871 
1 1 1    9   40   31 o   2.8728   0.8086   0.0685   0.0708   0.0373   0.1007   0.0989   0.0995   2.6457   1.1145   3.0999   1.1720 -0.4541626 1.617278 
1 1 1    9   40   32 o   2.6657   0.7742   0.0459   0.0670   0.0173   0.0946   0.0745   0.0948   2.4599   1.0598   2.8715   1.1289 -0.4116049 1.548414 
1 1 1    9   40   33 o   5.5124   0.5477   0.3265   0.0603   0.3032   0.0844   0.3508   0.0861   5.3009   0.7965   5.7240   0.7520 -0.4230556 1.095476 
1 1 1    9   40   34 o   2.2310   0.6888   0.0006   0.0586  -0.0196   0.0834   0.0202   0.0822   2.1110   0.9480   2.3510   0.9996 -0.2399452 1.377618 
1 1 1    9   40   35 o   4.4225   0.5982   0.2171   0.0516   0.1809   0.0727   0.2539   0.0732   3.9746   0.9305   4.8704   0.7520 -0.8958542 1.196356 
1 1 1    9   40   36 o   2.2947   0.6673   0.0254   0.0505  -0.0054   0.0712   0.0566   0.0717   2.0424   0.8995   2.5470   0.9860 -0.5045934 1.334686 
1 1 1    9   40   37 o   2.8014   0.6709   0.0792   0.0473   0.0366   0.0658   0.1247   0.0680   2.3068   0.9287   3.2961   0.9685 -0.9892411 1.341800 
1 1 1    9   40   38 o   2.3618   0.6519   0.0428   0.0453   0.0650   0.0640   0.0204   0.0642   2.5772   0.9469   2.1463   0.8964 0.4308820 1.303867 
1 1 1    9   40   39 f   2.7305   0.6533   0.0801   0.0425   0.0777   0.0593   0.0826   0.0608   2.6980   0.9184   2.7630   0.9293 -0.6499410E-01 1.306563 
1 1 1    9   40   40 o   2.1324   0.6103   0.0284   0.0405   0.0270   0.0570   0.0298   0.0575   2.1160   0.8595   2.1489   0.8669 -0.3282404E-01 1.220696 
1 1 1    9   41    0 o   2.5062   1.1385   0.0429   0.1777   0.0429   0.1777   0.0429   0.1777   2.5062   1.6101   2.5062   1.6101 0.000000 0.000000 
1 1 1    9   41    1 f   4.9069   1.1063   0.2849   0.1237   0.2316   0.1723   0.3416   0.1777   4.4969   1.5626   5.3170   1.5665 -0.8201036 2.212631 
1 1 1    9   41    2 o   14.139   0.4500   2.0541   0.1272   1.9931   0.1770   2.1192   0.1829   13.922   0.6357   14.356   0.6370 -0.4331341 0.8999488 
1 1 1    9   41    3 o   8.9500   0.6809   0.8567   0.1213   0.9305   0.1693   0.7789   0.1738   9.3812   0.9022   8.5189   1.0201 0.8622684 1.361840 
1 1 1    9   41    4 o   3.5922   1.0322   0.0737   0.1216  -0.0275   0.1694   0.1812   0.1746   3.0298   1.3559   4.1546   1.5566 -1.124817 2.064344 
1 1 1    9   41    5 o   4.6999   1.0838   0.2595   0.1185   0.3125   0.1693   0.2087   0.1658   5.0898   1.5359   4.3100   1.5295 0.7798071 2.167515 
1 1 1    9   41    6 o   6.0742   1.0151   0.4383   0.1214   0.4400   0.1759   0.4368   0.1678   6.0660   1.4643   6.0824   1.4062 -0.1638556E-01 2.030190 
1 1 1    9   41    7 o   4.6960   1.0996   0.2471   0.1277   0.1227   0.1751   0.3888   0.1868   3.7812   1.5179   5.6107   1.5914 -1.829499 2.199252 
1 1 1    9   41    8 o   4.3077   1.1093   0.2073   0.1260   0.2599   0.1747   0.1503   0.1819   4.6568   1.5758   3.9586   1.5617 0.6981871 2.218623 
1 1 1    9   41    9 o   5.5158   1.0747   0.3790   0.1304   0.5207   0.1806   0.2245   0.1886   6.6162   1.4072   4.4155   1.6246 2.200756 2.149318 
1 1 1    9   41   10 o   11.872   0.5239   1.4787   0.1233   1.5111   0.1650   1.4378   0.1854   12.058   0.6844   11.686   0.7933 0.3715324 1.047718 
1 1 1    9   41   11 o   6.6452   0.9109   0.5182   0.1176   0.3925   0.1663   0.6439   0.1663   5.6535   1.4607   7.6370   1.0886 -1.983500 1.821767 
1 1 1    9   41   12 o   4.9662   1.1012   0.3118   0.1215   0.3175   0.1632   0.3047   0.1818   5.0379   1.5053   4.8946   1.6076 0.1433139 2.202408 
1 1 1    9   41   13 o   3.2369   0.9702   0.0473   0.1118   0.1201   0.1578  -0.0260   0.1584   3.5988   1.4426   2.8751   1.2979 0.7236843 1.940493 
1 1 1    9   41   14 o   4.6105   0.9913   0.2600   0.1054   0.3655   0.1496   0.1563   0.1484   5.4461   1.3733   3.7750   1.4299 1.671122 1.982552 
1 1 1    9   41   15 o   4.4074   1.0294   0.2439   0.1064   0.2075   0.1502   0.2806   0.1507   4.1198   1.4564   4.6950   1.4551 -0.5751619 2.058737 
1 1 1    9   41   16 o   6.8676   0.7532   0.5407   0.0999   0.6000   0.1385   0.4766   0.1441   7.3810   0.9385   6.3542   1.1784 1.026814 1.506430 
1 1 1    9   41   17 o   6.3089   0.7997   0.4619   0.0964   0.3135   0.1305   0.6403   0.1432   5.0178   1.2927   7.6000   0.9418 -2.582168 1.599397 
1 1 1    9   41   18 o   5.9870   0.8351   0.4285   0.0974   0.4565   0.1320   0.3951   0.1444   6.3415   1.0406   5.6325   1.3064 0.7089214 1.670168 
1 1 1    9   41   19 o   7.8869   0.5802   0.6700   0.0912   0.6075   0.1237   0.7444   0.1351   7.4821   0.8267   8.2918   0.8144 -0.8097005 1.160492 
1 1 1    9   41   20 o   3.4518   0.9065   0.1259   0.0860   0.0674   0.1188   0.1904   0.1248   2.9791   1.2300   3.9246   1.3320 -0.9455543 1.813009 
1 1 1    9   41   21 o   4.6901   0.8743   0.2715   0.0835   0.2496   0.1187   0.2930   0.1173   4.4774   1.2683   4.9028   1.2037 -0.4254231 1.748569 
1 1 1    9   41   22 f   4.9135   0.7996   0.2900   0.0775   0.3424   0.1091   0.2366   0.1102   5.4351   1.0407   4.3920   1.2143 1.043048 1.599269 
1 1 1    9   41   23 o   4.6021   0.8191   0.2556   0.0755   0.2748   0.1074   0.2367   0.1062   4.7909   1.1365   4.4134   1.1799 0.3774743 1.638231 
1 1 1    9   41   24 o   4.8057   0.8160   0.2769   0.0766   0.2732   0.0998   0.2822   0.1195   4.8257   1.0623   4.7857   1.2389 0.3994703E-01 1.632000 
1 1 1    9   41   25 o   3.1564   0.8426   0.0979   0.0753   0.0464   0.1067   0.1490   0.1064   2.7550   1.1533   3.5578   1.2288 -0.8027165 1.685261 
1 1 1    9   41   26 o   7.1860   0.5299   0.5459   0.0752   0.5937   0.1178   0.5132   0.0976   7.4190   0.7942   6.9530   0.7019 0.4660020 1.059890 
1 1 1    9   41   27 o   2.9905   0.8238   0.0823   0.0717   0.1123   0.1027   0.0538   0.1002   3.2259   1.1968   2.7551   1.1323 0.4708033 1.647555 
1 1 1    9   41   28 o   2.3538   0.7226  -0.0289   0.0693   0.0731   0.0986  -0.1286   0.0974   2.8858   1.1460   1.8218   0.8804 1.063979 1.445123 
1 1 1    9   41   29 o   2.5118   0.7465  -0.0055   0.0723   0.0975   0.0981  -0.1281   0.1071   3.0812   1.1639   1.9424   0.9351 1.138809 1.493020 
1 1 1    9   41   30 o   3.1786   0.7702   0.1136   0.0591   0.1175   0.0835   0.1097   0.0837   3.2190   1.0893   3.1383   1.0891 0.8062220E-01 1.540412 
1 1 1    9   41   31 o   2.3733   0.6988   0.0252   0.0559   0.0558   0.0794  -0.0049   0.0787   2.6044   1.0303   2.1422   0.9444 0.4622431 1.397603 
1 1 1    9   41   32 f   3.0865   0.7143   0.1070   0.0512   0.1223   0.0724   0.0916   0.0723   3.2625   1.0079   2.9105   1.0124 0.3519652 1.428625 
1 1 1    9   41   33 o   4.4634   0.5478   0.2172   0.0475   0.1880   0.0666   0.2475   0.0678   4.0975   0.8414   4.8292   0.7017 -0.7317114 1.095639 
1 1 1    9   41   34 f   2.4018   0.6678   0.0448   0.0474   0.0605   0.0668   0.0289   0.0673   2.5488   0.9612   2.2549   0.9274 0.2939188 1.335679 
1 1 1    9   41   35 o   2.4161   0.6407   0.0434   0.0454  -0.0063   0.0646   0.0919   0.0639   1.9452   0.8569   2.8870   0.9527 -0.9418792 1.281319 
1 1 1    9   41   36 o   1.8276   0.5731  -0.0259   0.0440  -0.0741   0.0623   0.0220   0.0621   1.5216   0.7278   2.1336   0.8855 -0.6119841 1.146175 
1 1 1    9   41   37 o   1.8894   0.5820  -0.0013   0.0412  -0.0047   0.0590   0.0019   0.0577   1.8730   0.8217   1.9058   0.8245 -0.3282607E-01 1.164038 
1 1 1    9   42    0 o   7.4941   0.6860   0.6173   0.1415   0.6173   0.1415   0.6173   0.1415   7.4941   0.9702   7.4941   0.9702 0.000000 0.000000 
1 1 1    9   42    1 o   3.3034   0.9563   0.0879   0.1016   0.0462   0.1425   0.1311   0.1449   3.0474   1.3062   3.5593   1.3970 -0.5119078 1.912563 
1 1 1    9   42    2 f   6.3425   0.8114   0.4692   0.0999   0.5263   0.1397   0.4093   0.1430   6.8669   1.0173   5.8181   1.2643 1.048769 1.622771 
1 1 1    9   42    3 f   4.8260   0.9746   0.2935   0.0987   0.2883   0.1365   0.2992   0.1428   4.7930   1.3606   4.8591   1.3956 -0.6614113E-01 1.949138 
1 1 1    9   42    4 o   6.0141   0.8394   0.4291   0.0974   0.3915   0.1363   0.4683   0.1393   5.7037   1.2297   6.3246   1.1429 -0.6208305 1.678806 
1 1 1    9   42    5 o   4.8265   0.9526   0.2928   0.0958   0.2642   0.1352   0.3217   0.1358   4.5725   1.3705   5.0806   1.3234 -0.5080400 1.905217 
1 1 1    9   42    6 o   7.4524   0.6447   0.6098   0.0960   0.5790   0.1335   0.6428   0.1382   7.2509   0.9208   7.6539   0.9027 -0.4029994 1.289495 
1 1 1    9   42    7 f   4.2217   0.9796   0.2255   0.0958   0.2019   0.1338   0.2502   0.1370   4.0228   1.3792   4.4205   1.3914 -0.3976755 1.959134 
1 1 1    9   42    8 f   3.0751   0.9115   0.0659   0.0950   0.0389   0.1334   0.0936   0.1353   2.9123   1.2565   3.2379   1.3208 -0.3256309 1.822964 
1 1 1    9   42    9 o   2.6375   0.8353  -0.0203   0.0931   0.0419   0.1310  -0.0838   0.1323   2.9108   1.2502   2.3642   1.1083 0.5465665 1.670694 
1 1 1    9   42   10 o   8.2880   0.5616   0.7399   0.0929   0.7242   0.1269   0.7579   0.1364   8.2097   0.7729   8.3664   0.8149 -0.1567249 1.123129 
1 1 1    9   42   11 o   2.8369   0.8598   0.0242   0.0905  -0.0440   0.1275   0.0933   0.1284   2.4732   1.1330   3.2007   1.2936 -0.7275813 1.719624 
1 1 1    9   42   12 o   2.9466   0.8833   0.0395   0.0939   0.1082   0.1303  -0.0349   0.1355   3.3093   1.3165   2.5839   1.1778 0.7254298 1.766507 
1 1 1    9   42   13 o   2.8470   0.8744   0.0300   0.0925   0.0394   0.1268   0.0194   0.1352   2.8668   1.2308   2.8273   1.2422 0.3955102E-01 1.748708 
1 1 1    9   42   14 o   2.3181   0.7639  -0.0906   0.0892  -0.0095   0.1254  -0.1735   0.1268   2.6053   1.1663   2.0309   0.9868 0.5743761 1.527713 
1 1 1    9   42   15 o   5.3338   0.8318   0.3489   0.0907   0.4864   0.1274   0.2076   0.1292   6.6013   0.9653   4.0664   1.3550 2.534872 1.663668 
1 1 1    9   42   16 o   3.1910   0.8737   0.0852   0.0857  -0.0033   0.1211   0.1740   0.1213   2.5966   1.1546   3.7853   1.3115 -1.188687 1.747317 
1 1 1    9   42   17 f   6.1239   0.7152   0.4265   0.0857   0.4508   0.1220   0.4028   0.1204   6.3592   0.9594   5.8886   1.0610 0.4705400 1.430410 
1 1 1    9   42   18 o   3.5947   0.9346   0.1500   0.0883   0.1548   0.1203   0.1444   0.1300   3.6253   1.3012   3.5641   1.3418 0.6117201E-01 1.869127 
1 1 1    9   42   19 f   2.2360   0.7305  -0.0560   0.0771  -0.0754   0.1093  -0.0369   0.1088   2.1559   1.0100   2.3160   1.0556 -0.1601157 1.461014 
1 1 1    9   42   20 o   4.2821   0.8151   0.2237   0.0752   0.1405   0.1078   0.3024   0.1049   3.4833   1.2333   5.0810   1.0660 -1.597711 1.630204 
1 1 1    9   42   21 o   5.5467   0.7055   0.3511   0.0762   0.3135   0.1087   0.3874   0.1067   5.1615   1.0870   5.9319   0.8997 -0.7704916 1.411083 
1 1 1    9   42   22 o   2.3189   0.7453  -0.0348   0.0761  -0.0088   0.1070  -0.0615   0.1084   2.4349   1.0840   2.2028   1.0230 0.2320433 1.490509 
1 1 1    9   42   23 o   6.6236   0.5540   0.4722   0.0731   0.4215   0.1021   0.5257   0.1047   6.2369   0.8184   7.0104   0.7469 -0.7735338 1.107954 
1 1 1    9   42   24 o   3.1925   0.8582   0.1047   0.0744   0.0977   0.0949   0.1159   0.1196   3.0688   1.1483   3.3162   1.2757 -0.2473974 1.716395 
1 1 1    9   42   25 o   4.2844   0.7939   0.2097   0.0699   0.3043   0.1092   0.1439   0.0911   5.0684   1.1077   3.5003   1.1376 1.568054 1.587809 
1 1 1    9   42   26 o   2.6579   0.7261   0.0470   0.0599  -0.0218   0.0847   0.1155   0.0846   2.1148   0.9522   3.2010   1.0964 -1.086263 1.452161 
1 1 1    9   42   27 o   6.1901   0.4492   0.4033   0.0543   0.3013   0.0749   0.5169   0.0790   5.3274   0.7027   7.0527   0.5598 -1.725392 0.8984184 
1 1 1    9   42   28 o   2.6669   0.7144   0.0453   0.0605   0.1261   0.0818  -0.0524   0.0900   3.3087   1.0784   2.0251   0.9372 1.283638 1.428744 
1 1 1    9   42   29 o   2.5800   0.6959   0.0510   0.0531   0.1011   0.0752   0.0013   0.0750   3.0244   1.0337   2.1357   0.9318 0.8886771 1.391718 
1 1 1    9   42   30 o   3.2682   0.6997   0.1221   0.0503   0.1465   0.0713   0.0980   0.0710   3.5589   0.9741   2.9776   1.0046 0.5812991 1.399322 
1 1 1    9   42   31 o   4.4953   0.5114   0.2153   0.0460   0.2189   0.0648   0.2117   0.0653   4.5363   0.7139   4.4544   0.7325 0.8191586E-01 1.022857 
1 1 1    9   42   32 o   2.0704   0.6268   0.0077   0.0465   0.0231   0.0659  -0.0077   0.0658   2.1893   0.9108   1.9514   0.8613 0.2378755 1.253558 
1 1 1    9   42   33 o   2.4480   0.6443   0.0540   0.0430   0.0325   0.0604   0.0761   0.0613   2.2091   0.8896   2.6869   0.9323 -0.4778149 1.288638 
1 1 1    9   42   34 o   3.9625   0.5402   0.1728   0.0417   0.1941   0.0574   0.1491   0.0606   4.2879   0.6697   3.6372   0.8478 0.6507075 1.080373 
1 1 1    9   43    0 o   2.8660   1.0617   0.1396   0.1121   0.1396   0.1121   0.1396   0.1121   2.8660   1.5015   2.8660   1.5015 0.000000 0.000000 
1 1 1    9   43    1 o   5.3113   0.7690   0.3312   0.0790   0.3095   0.1102   0.3541   0.1133   5.1117   1.1087   5.5110   1.0660 -0.3993034 1.538099 
1 1 1    9   43    2 o   5.2799   0.7800   0.3285   0.0798   0.2966   0.1109   0.3626   0.1148   4.9823   1.1375   5.5776   1.0676 -0.5952697 1.560014 
1 1 1    9   43    3 o   3.2892   0.8827   0.1153   0.0801   0.1190   0.1120   0.1114   0.1147   3.3150   1.2457   3.2633   1.2510 0.5166769E-01 1.765427 
1 1 1    9   43    4 o   3.5325   0.8759   0.1405   0.0793   0.0827   0.1110   0.2006   0.1133   3.0342   1.2127   4.0309   1.2643 -0.9967823 1.751900 
1 1 1    9   43    5 o   2.9798   0.8493   0.0757   0.0779   0.0669   0.1114   0.0842   0.1090   2.9262   1.1970   3.0334   1.2051 -0.1072118 1.698552 
1 1 1    9   43    6 o   3.8932   0.8710   0.1831   0.0781   0.2352   0.1107   0.1312   0.1104   4.3765   1.2195   3.4100   1.2439 0.9665365 1.742019 
1 1 1    9   43    7 o   6.6325   0.6829   0.5017   0.0863   0.4082   0.1250   0.5868   0.1192   5.8996   1.1002   7.3653   0.8094 -1.465708 1.365899 
1 1 1    9   43    8 o   2.7173   0.8138   0.0382   0.0766   0.0301   0.1078   0.0465   0.1089   2.6613   1.1384   2.7732   1.1634 -0.1118703 1.627693 
1 1 1    9   43    9 o   5.7280   0.6643   0.3692   0.0737   0.4171   0.1040   0.3208   0.1045   6.1915   0.8398   5.2645   1.0296 0.9269905 1.328677 
1 1 1    9   43   10 o   3.7026   0.8584   0.1627   0.0747   0.1233   0.1049   0.2033   0.1064   3.3282   1.2128   4.0770   1.2151 -0.7488089 1.716826 
1 1 1    9   43   11 o   2.7915   0.8153   0.0526   0.0745   0.0766   0.1040   0.0273   0.1069   2.9468   1.1748   2.6363   1.1308 0.3104510 1.630614 
1 1 1    9   43   12 o   5.0432   0.7062   0.2906   0.0698   0.2505   0.0983   0.3315   0.0993   4.6023   1.0841   5.4840   0.9052 -0.8817697 1.412334 
1 1 1    9   43   13 o   5.4358   0.6643   0.3305   0.0706   0.3634   0.1024   0.3007   0.0974   5.7507   0.8903   5.1209   0.9861 0.6297669 1.328568 
1 1 1    9   43   14 o   3.7641   0.8548   0.1699   0.0741   0.2054   0.1049   0.1346   0.1048   4.1028   1.2020   3.4253   1.2156 0.6774440 1.709539 
1 1 1    9   43   15 o   2.7977   0.8116   0.0571   0.0727   0.0593   0.1027   0.0549   0.1028   2.8129   1.1498   2.7826   1.1458 0.3034902E-01 1.623242 
1 1 1    9   43   16 f   4.9644   0.7094   0.2831   0.0691   0.2339   0.0979   0.3322   0.0976   4.4295   1.1067   5.4994   0.8878 -1.069889 1.418763 
1 1 1    9   43   17 o   2.4414   0.7731  -0.0139   0.0779  -0.0036   0.1083  -0.0249   0.1122   2.4758   1.0975   2.4070   1.0891 0.6882668E-01 1.546195 
1 1 1    9   43   18 o   3.5548   0.8673   0.1488   0.0752   0.1596   0.1045   0.1372   0.1081   3.6543   1.2188   3.4552   1.2342 0.1991794 1.734586 
1 1 1    9   43   19 o   5.4806   0.7001   0.3425   0.0747   0.3816   0.1048   0.3022   0.1064   5.8934   0.8888   5.0678   1.0818 0.8256969 1.400116 
1 1 1    9   43   20 o   4.4891   0.8097   0.2427   0.0731   0.2212   0.1035   0.2642   0.1034   4.2681   1.1755   4.7102   1.1138 -0.4420986 1.619336 
1 1 1    9   43   21 o   4.7912   0.7332   0.2680   0.0684   0.3013   0.0972   0.2353   0.0963   5.1291   0.9821   4.4533   1.0891 0.6757183 1.466490 
1 1 1    9   43   22 o   3.0599   0.7519   0.0878   0.0626   0.0094   0.0873   0.1706   0.0897   2.3337   1.0119   3.7861   1.1125 -1.452433 1.503829 
1 1 1    9   43   23 o   2.9574   0.8154   0.0822   0.0697   0.0914   0.0968   0.0723   0.1005   3.0226   1.1520   2.8923   1.1544 0.1302373 1.630862 
1 1 1    9   43   24 o   3.9621   0.7493   0.1908   0.0643   0.1103   0.0962   0.2559   0.0866   3.1856   1.1615   4.7386   0.9468 -1.553081 1.498510 
1 1 1    9   43   25 o   2.1124   0.6584  -0.0324   0.0582  -0.1050   0.0814   0.0435   0.0832   1.6896   0.8139   2.5352   1.0352 -0.8456436 1.316806 
1 1 1    9   43   26 o   2.9026   0.7377   0.0885   0.0547   0.0975   0.0787   0.0801   0.0760   2.9963   1.0548   2.8088   1.0316 0.1874914 1.475382 
1 1 1    9   43   27 o   3.0223   0.7649   0.0984   0.0586   0.1022   0.0793   0.0938   0.0869   3.0481   1.0599   2.9966   1.1030 0.5145311E-01 1.529761 
1 1 1    9   43   28 f   4.0970   0.6124   0.1896   0.0487   0.2133   0.0687   0.1658   0.0690   4.3850   0.8139   3.8089   0.9153 0.5761309 1.224862 
1 1 1    9   43   29 f   2.4905   0.6854   0.0513   0.0493   0.0377   0.0685   0.0660   0.0710   2.3448   0.9462   2.6362   0.9920 -0.2914214 1.370843 
1 1 1    9   43   30 o   2.4000   0.6385   0.0412   0.0446  -0.0029   0.0613   0.0910   0.0651   1.9207   0.8401   2.8793   0.9616 -0.9586039 1.276951 
1 1 1    9   44    0 o   2.1393   0.9197   0.0604   0.1017   0.0604   0.1017   0.0604   0.1017   2.1393   1.3006   2.1393   1.3006 0.000000 0.000000 
1 1 1    9   44    1 o   2.6675   0.7759   0.0247   0.0722   0.1087   0.1021  -0.0597   0.1023   3.1934   1.1915   2.1415   0.9943 1.051980 1.551815 
1 1 1    9   44    2 o   2.4256   0.7592  -0.0034   0.0729  -0.0089   0.1013   0.0025   0.1048   2.3761   1.0565   2.4751   1.0906 -0.9895730E-01 1.518410 
1 1 1    9   44    3 o   7.3990   0.4839   0.5733   0.0710   0.5346   0.0934   0.6263   0.1093   7.1232   0.6555   7.6748   0.7119 -0.5515299 0.9677241 
1 1 1    9   44    4 o   2.7478   0.8206   0.0404   0.0776   0.0221   0.1082   0.0597   0.1113   2.6174   1.1305   2.8783   1.1897 -0.2609024 1.641143 
1 1 1    9   44    5 o   5.0362   0.7180   0.2911   0.0709   0.2170   0.0983   0.3718   0.1025   4.2497   1.1345   5.8228   0.8804 -1.573073 1.436046 
1 1 1    9   44    6 o   4.2049   0.8091   0.2140   0.0705   0.2433   0.0981   0.1827   0.1014   4.5273   1.0943   3.8826   1.1921 0.6447461 1.618144 
1 1 1    9   44    7 f   4.5157   0.7781   0.2418   0.0698   0.2171   0.0967   0.2686   0.1007   4.2584   1.1202   4.7730   1.0803 -0.5145817 1.556265 
1 1 1    9   44    8 o   7.5102   0.4501   0.5933   0.0675   0.5538   0.0957   0.6324   0.0951   7.2476   0.6602   7.7727   0.6120 -0.5250688 0.9001803 
1 1 1    9   44    9 o   3.0067   0.8115   0.0835   0.0695   0.0423   0.0954   0.1301   0.1016   2.6349   1.0960   3.3785   1.1971 -0.7435696 1.623070 
1 1 1    9   44   10 o   2.9968   0.8247   0.0853   0.0712   0.0726   0.1007   0.0980   0.1008   2.8958   1.1556   3.0977   1.1770 -0.2019160 1.649483 
1 1 1    9   44   11 o   2.9824   0.8239   0.0773   0.0736   0.0292   0.1044   0.1249   0.1038   2.6260   1.1215   3.3389   1.2073 -0.7128851 1.647854 
1 1 1    9   44   12 o   5.4154   0.6952   0.3344   0.0732   0.2953   0.1050   0.3713   0.1021   5.0103   1.0787   5.8205   0.8773 -0.8102450 1.390428 
1 1 1    9   44   13 o   3.1151   0.8329   0.0910   0.0742   0.0337   0.1033   0.1521   0.1067   2.6446   1.1221   3.5857   1.2311 -0.9411049 1.665745 
1 1 1    9   44   14 o   3.0195   0.8394   0.0825   0.0747   0.1123   0.1090   0.0562   0.1025   3.2495   1.2270   2.7895   1.1456 0.4600079 1.678715 
1 1 1    9   44   15 o   2.2469   0.7233  -0.0372   0.0719  -0.0625   0.1003  -0.0104   0.1032   2.1063   0.9805   2.3875   1.0636 -0.2811694 1.446639 
1 1 1    9   44   16 o   3.5859   0.8084   0.1518   0.0662   0.1798   0.0932   0.1232   0.0941   3.8747   1.1325   3.2971   1.1540 0.5775874 1.616867 
1 1 1    9   44   17 o   2.6698   0.7610   0.0548   0.0626   0.0548   0.0888   0.0548   0.0882   2.6719   1.0776   2.6676   1.0748 0.4303694E-02 1.521927 
1 1 1    9   44   18 o   2.2059   0.6765  -0.0071   0.0579  -0.0604   0.0825   0.0444   0.0812   1.8884   0.8830   2.5234   1.0252 -0.6350063 1.353011 
1 1 1    9   44   19 o   3.7830   0.6899   0.1663   0.0536   0.2081   0.0758   0.1246   0.0757   4.2775   0.9133   3.2885   1.0343 0.9890223 1.379810 
1 1 1    9   44   20 o   4.5358   0.5816   0.2283   0.0508   0.2295   0.0716   0.2271   0.0721   4.5510   0.8160   4.5207   0.8288 0.3031492E-01 1.163136 
1 1 1    9   44   21 o   2.5392   0.6748   0.0443   0.0521  -0.0260   0.0751   0.1095   0.0724   1.9659   0.8903   3.1124   1.0143 -1.146452 1.349626 
1 1 1    9   44   22 o   1.8327   0.6008  -0.0523   0.0532  -0.0342   0.0756  -0.0701   0.0751   1.9260   0.8784   1.7394   0.8200 0.1866084 1.201633 
1 1 1    9   44   23 o   3.0173   0.7017   0.1015   0.0512   0.0602   0.0772   0.1339   0.0684   2.6246   1.0218   3.4099   0.9619 -0.7852707 1.403320 
1 1 1    9   44   24 o   3.3392   0.7126   0.1300   0.0515   0.1402   0.0662   0.1143   0.0820   3.4955   0.9306   3.1830   1.0794 0.3124778 1.425167 
1 1 1    9   44   25 o   2.3076   0.6616   0.0349   0.0476   0.0326   0.0681   0.0371   0.0666   2.2954   0.9370   2.3198   0.9344 -0.2436781E-01 1.323265 
1 1 1    9   44   26 o   1.9959   0.6231  -0.0110   0.0485   0.0117   0.0740  -0.0281   0.0643   2.1967   0.9415   1.7952   0.8164 0.4014139 1.246202 
1 1 1    9   45    0 o   1.3111   0.6461  -0.0574   0.0823  -0.0574   0.0823  -0.0574   0.0823   1.3111   0.9138   1.3111   0.9138 0.000000 0.000000 
1 1 1    9   45    1 o   2.8035   0.7307   0.0788   0.0544   0.0663   0.0764   0.0916   0.0774   2.6757   1.0224   2.9312   1.0442 -0.2555368 1.461421 
1 1 1    9   45    2 o   4.5326   0.6115   0.2301   0.0534   0.2274   0.0752   0.2328   0.0759   4.5048   0.8659   4.5604   0.8635 -0.5559683E-01 1.222914 
1 1 1    9   45    3 o   5.5244   0.4785   0.3229   0.0527   0.3538   0.0749   0.2927   0.0741   5.7992   0.6461   5.2497   0.7061 0.5495706 0.9570700 
1 1 1    9   45    4 o   4.0218   0.6842   0.1868   0.0544   0.1859   0.0759   0.1877   0.0782   4.0179   0.9564   4.0257   0.9788 -0.7797241E-02 1.368492 
1 1 1    9   45    5 o   5.5106   0.4862   0.3212   0.0535   0.3498   0.0769   0.2945   0.0744   5.7563   0.6682   5.2649   0.7065 0.4913754 0.9724534 
1 1 1    9   45    6 o   2.2273   0.6797   0.0027   0.0564  -0.0312   0.0792   0.0375   0.0804   1.9921   0.9061   2.4624   1.0135 -0.4702518 1.359463 
1 1 1    9   45    7 f   3.6948   0.6983   0.1605   0.0552   0.2151   0.0763   0.1007   0.0799   4.3560   0.9057   3.0335   1.0630 1.322571 1.396538 
1 1 1    9   45    8 o   2.2976   0.7022   0.0078   0.0598  -0.0155   0.0859   0.0296   0.0832   2.1659   0.9676   2.4293   1.0178 -0.2634001 1.404389 
1 1 1    9   45    9 o   1.9901   0.6415  -0.0583   0.0594   0.0159   0.0849  -0.1294   0.0832   2.3495   1.0078   1.6306   0.7941 0.7188637 1.283057 
1 1 1    9   45   10 o   4.9371   0.6059   0.2791   0.0559   0.1579   0.0784   0.4043   0.0797   3.6737   1.0274   6.2006   0.6426 -2.526880 1.211827 
1 1 1    9   45   11 o   5.0499   0.5078   0.2713   0.0513   0.2646   0.0718   0.2784   0.0733   4.9850   0.7197   5.1148   0.7166 -0.1297393 1.015605 
1 1 1    9   45   12 f   4.1581   0.6247   0.1937   0.0504   0.1583   0.0685   0.2356   0.0744   3.7171   0.9243   4.5992   0.8405 -0.8821607 1.249303 
1 1 1    9   45   13 o   2.1655   0.6183  -0.0206   0.0506  -0.1283   0.0714   0.0880   0.0717   1.4630   0.7176   2.8680   1.0072 -1.404967 1.236650 
1 1 1    9   45   14 o   3.6784   0.6340   0.1548   0.0466   0.1252   0.0663   0.1838   0.0656   3.3043   0.9516   4.0525   0.8381 -0.7482774 1.268083 
1 1 1    9   45   15 o   2.1327   0.6408   0.0113   0.0480  -0.0069   0.0664   0.0312   0.0696   1.9660   0.8669   2.2993   0.9440 -0.3332150 1.281615 
1 1 1    9   45   16 o   2.5035   0.6680   0.0578   0.0457   0.0585   0.0644   0.0571   0.0648   2.5097   0.9442   2.4973   0.9451 0.1232219E-01 1.335939 
1 1 1    9   45   17 o   3.5526   0.6165   0.1437   0.0435   0.1521   0.0593   0.1339   0.0639   3.6827   0.8259   3.4226   0.9155 0.2601459 1.233015 
1 1 1    9   45   18 o   2.1599   0.6216   0.0219   0.0437  -0.0090   0.0613   0.0538   0.0623   1.8769   0.8296   2.4428   0.9260 -0.5658460 1.243220 
1 1 1    9   45   19 o   4.8067   0.4049   0.2414   0.0387   0.2136   0.0549   0.2689   0.0545   4.5184   0.6079   5.0950   0.5351 -0.5766220 0.8098123 
1 1 1    9   45   20 o   2.7465   0.6333   0.0823   0.0400   0.0771   0.0559   0.0877   0.0572   2.6754   0.8911   2.8177   0.9001 -0.1423290 1.266534 
1 1 1    9   45   21 o   5.1338   0.6583   0.2943   0.0647   0.3019   0.1023   0.2892   0.0836   5.0960   1.0395   5.1716   0.8082 -0.7564116E-01 1.316677 
1 1 1    9   46    0 o   1.5504   0.7064   0.0117   0.0692   0.0117   0.0692   0.0117   0.0692   1.5504   0.9990   1.5504   0.9990 0.000000 0.000000 
1 1 1    9   46    1 o   2.8807   0.6410   0.0818   0.0474   0.1537   0.0670   0.0096   0.0671   3.6659   0.9156   2.0955   0.8974 1.570392 1.282066 
1 1 1    9   46    2 o   3.0484   0.6666   0.1043   0.0457   0.0786   0.0649   0.1295   0.0643   2.7332   0.9584   3.3636   0.9267 -0.6303589 1.333100 
1 1 1    9   46    3 o   4.5573   0.5337   0.2276   0.0468   0.2638   0.0652   0.1892   0.0671   5.0058   0.6511   4.1089   0.8457 0.8969054 1.067337 
1 1 1    9   46    4 o   2.1791   0.6537   0.0121   0.0502  -0.0100   0.0697   0.0359   0.0722   1.9913   0.8819   2.3669   0.9653 -0.3755862 1.307449 
1 1 1    9   46    5 o   2.9638   0.6996   0.0942   0.0506   0.0560   0.0715   0.1325   0.0717   2.5409   0.9848   3.3866   0.9941 -0.8456817 1.399297 
1 1 1    9   46    6 o   2.9437   0.6682   0.0955   0.0457   0.0687   0.0648   0.1219   0.0643   2.6222   0.9535   3.2652   0.9364 -0.6430411 1.336446 
1 1 1    9   46    7 o   3.0027   0.6488   0.1001   0.0442   0.1347   0.0622   0.0648   0.0629   3.4385   0.8959   2.5668   0.9386 0.8717520 1.297523 
1 1 1    9   46    8 o   2.5756   0.6670   0.0652   0.0449   0.0639   0.0624   0.0666   0.0646   2.5536   0.9352   2.5976   0.9512 -0.4399014E-01 1.333937 
1 1 1    9   46    9 o   4.9128   0.4143   0.2517   0.0407   0.2445   0.0573   0.2589   0.0578   4.8403   0.5923   4.9853   0.5795 -0.1449285 0.8286412 
1 1 1    9   46   10 o   2.7171   0.6365   0.0774   0.0416   0.0486   0.0582   0.1076   0.0595   2.3508   0.8941   3.0834   0.9062 -0.7326028 1.273081 
1 1 1    9   46   11 o   2.2688   0.6284   0.0406   0.0414   0.0409   0.0584   0.0402   0.0588   2.2696   0.8875   2.2680   0.8900 0.1648188E-02 1.256853 
1 1 1    9   46   12 o   1.6162   0.5340  -0.0533   0.0432  -0.0785   0.0606  -0.0272   0.0616   1.4732   0.7078   1.7592   0.7998 -0.2859888 1.068013 
1 1 1    9   46   13 f   1.8570   0.5887  -0.0191   0.0456  -0.0403   0.0686  -0.0023   0.0611   1.7910   0.8249   1.9229   0.8401 -0.1318541 1.177390 
1 1 1   10    1    0 o  852.870   4.1765  7277.02  100.737  7277.02  100.737  7277.02  100.737  852.870   5.9064  852.870   5.9064 0.000000 0.000000 
1 1 1   10    1    1 o  330.139   2.0777  1089.67   13.688  1084.13   18.720  1096.04   20.066  329.239   2.8429  331.040   3.0307 -1.801056 4.155424 
1 1 1   10    1    2 o  728.832   3.7428  5312.50   54.540  5240.19   75.967  5389.42   78.350  723.719   5.2483  733.945   5.3376 -10.22595 7.485652 
1 1 1   10    1    3 o   71.878   1.7059   51.852   2.4371   45.018   3.4347   58.781   3.4585   67.091   2.5597   76.665   2.2556 -9.573517 3.411706 
1 1 1   10    1    4 o  544.645   3.4577  2961.62   37.452  3024.09   56.279  2911.97   50.176  549.777   5.1184  539.512   4.6501 10.26440 6.915310 
1 1 1   10    1    5 o  459.297   2.6806  2109.15   24.611  2141.11   35.473  2079.48   34.175  462.650   3.8336  455.945   3.7477 6.704407 5.361149 
1 1 1   10    1    6 o  587.126   3.3641  3448.67   39.499  3469.73   56.326  3428.29   55.405  588.888   4.7824  585.364   4.7325 3.523743 6.728137 
1 1 1   10    1    7 o  206.280   1.5546  425.574   6.4127  425.112   9.1477  426.020   8.9920  206.170   2.2185  206.390   2.1784 -0.2203827 3.109208 
1 1 1   10    1    8 o  323.159   1.9780  1044.56   12.784  1041.05   18.122  1048.04   18.037  322.618   2.8086  323.700   2.7861 -1.081879 3.956080 
1 1 1   10    1    9 f  555.599   3.1873  3088.03   35.411  3053.94   49.535  3123.66   50.640  552.465   4.4831  558.732   4.5317 -6.267578 6.374530 
1 1 1   10    1   10 o  545.754   3.1328  2979.91   34.193  2956.49   48.015  3004.00   48.704  543.580   4.4166  547.927   4.4444 -4.347473 6.265693 
1 1 1   10    1   11 o  414.763   2.3798  1721.33   19.725  1733.18   27.400  1708.58   28.419  416.248   3.2914  413.277   3.4383 2.971100 4.759694 
1 1 1   10    1   12 o  220.710   1.4364  486.941   6.3388  499.986   9.0830  474.556   8.8505  223.590   2.0312  217.830   2.0315 5.760086 2.872747 
1 1 1   10    1   13 o  156.513   1.2489  244.971   3.9088  244.252   5.4744  245.719   5.5829  156.279   1.7515  156.747   1.7809 -0.4682922 2.497839 
1 1 1   10    1   14 o  364.128   2.0816  1327.43   15.110  1310.56   22.213  1341.96   20.614  361.969   3.0683  366.286   2.8139 -4.317749 4.163242 
1 1 1   10    1   15 o   96.630   1.2716   93.271   2.4556   98.583   3.5359   88.321   3.4130   99.285   1.7807   93.975   1.8159 5.309616 2.543261 
1 1 1   10    1   16 o  271.547   2.0414  736.635   11.058  749.333   16.302  725.814   15.049  273.710   2.9779  269.384   2.7932 4.326019 4.082872 
1 1 1   10    1   17 o  175.358   1.4288  308.139   4.9845  301.328   7.3976  313.802   6.7456  173.579   2.1309  177.137   1.9041 -3.558090 2.857665 
1 1 1   10    1   18 o  401.134   2.3880  1606.13   18.957  1586.99   24.988  1632.07   29.097  398.332   3.1366  403.937   3.6017 -5.604858 4.775996 
1 1 1   10    1   19 o  472.701   2.9256  2236.03   27.467  2227.63   41.309  2242.69   36.774  471.896   4.3769  473.506   3.8831 -1.609985 5.851161 
1 1 1   10    1   20 o  610.578   3.0141  3729.19   36.806  3731.16   52.050  3727.22   52.054  610.739   4.2612  610.416   4.2638 0.3233643 6.028139 
1 1 1   10    1   21 o  1025.87   4.9948 10532.50  102.479 10519.54  144.639 10545.56  145.217  1025.24   7.0540  1026.50   7.0734 -1.264648 9.989568 
1 1 1   10    1   22 o  855.107   4.1737  7316.09   71.378  7337.62  101.250  7294.81  100.640  856.357   5.9117  853.857   5.8933 2.500305 8.347379 
1 1 1   10    1   23 o  235.400   1.6720  553.847   7.7918  551.826   10.302  556.550   11.911  234.900   2.1928  235.900   2.5246 -1.000046 3.343929 
1 1 1   10    1   24 o  794.995   4.0765  6324.58   64.563  6318.28   95.602  6329.86   87.541  794.610   6.0156  795.381   5.5031 -0.7713013 8.153020 
1 1 1   10    1   25 o  655.290   3.2181  4295.35   42.170  4263.23   59.095  4328.69   60.196  652.795   4.5263  657.784   4.5757 -4.989075 6.436168 
1 1 1   10    1   26 o  734.712   3.7736  5393.16   55.092  5474.74   83.039  5329.02   73.631  739.641   5.6135  729.783   5.0447 9.858032 7.547199 
1 1 1   10    1   27 o  278.275   1.5381  774.105   8.5413  769.160   11.679  779.791   12.524  277.322   2.1057  279.229   2.2425 -1.907715 3.076174 
1 1 1   10    1   28 o  448.353   2.4103  2009.58   21.560  1993.57   29.421  2028.16   31.686  446.429   3.2952  450.276   3.5185 -3.846954 4.820575 
1 1 1   10    1   29 f  269.750   1.8234  727.728   9.8371  734.615   13.986  720.985   13.839  271.013   2.5803  268.487   2.5772 2.525970 3.646881 
1 1 1   10    1   30 o  394.597   2.4702  1558.30   19.357  1563.28   25.907  1552.01   29.125  395.319   3.2767  393.875   3.6973 1.444061 4.940320 
1 1 1   10    1   31 o  178.227   1.6330  317.458   5.7972  320.414   8.6128  315.010   7.8386  178.983   2.4060  177.471   2.2084 1.512756 3.265918 
1 1 1   10    1   32 o  416.685   2.5921  1735.62   21.388  1726.08   28.289  1748.35   32.679  415.365   3.4053  418.005   3.9089 -2.639984 5.184176 
1 1 1   10    1   33 o  223.465   1.7187  500.221   7.6369  492.598   11.385  506.457   10.297  221.911   2.5652  225.018   2.2881 -3.106979 3.437380 
1 1 1   10    1   34 o  122.651   1.3943  151.644   3.3619  157.475   4.4167  143.612   5.1838  125.479   1.7599  119.823   2.1631 5.655411 2.788640 
1 1 1   10    1   35 o  507.014   2.8937  2571.38   29.317  2524.62   40.486  2622.94   42.509  502.180   4.0311  511.847   4.1525 -9.667297 5.787302 
1 1 1   10    1   36 o  339.178   1.9913  1151.21   13.507  1150.61   18.992  1151.82   19.214  339.090   2.8005  339.266   2.8317 -0.1754456 3.982579 
1 1 1   10    1   37 o  322.440   1.8999  1039.47   12.239  1020.98   16.859  1060.07   17.795  319.416   2.6390  325.465   2.7338 -6.049622 3.799750 
1 1 1   10    1   38 o  159.450   1.4006  255.844   4.2938  259.892   5.3993  248.881   7.0820  161.186   1.6749  157.714   2.2452 3.471436 2.801107 
1 1 1   10    1   39 o  229.027   1.4302  524.833   6.5512  527.714   9.2681  521.957   9.2615  229.655   2.0178  228.398   2.0275 1.256836 2.860487 
1 1 1   10    1   40 o  108.009   1.0530  116.779   2.2722  114.898   3.2769  118.520   3.1534  107.170   1.5288  108.848   1.4485 -1.678070 2.106060 
1 1 1   10    1   41 o  159.872   1.0947  255.702   3.4988  255.547   4.8755  255.868   5.0238  159.823   1.5253  159.921   1.5707 -0.9823608E-01 2.189440 
1 1 1   10    1   42 o   57.572   1.1319   33.164   1.3032   33.671   1.8478   32.663   1.8382   58.009   1.5927   57.134   1.6087 0.8747482 2.263778 
1 1 1   10    1   43 o   90.104   0.9012   81.257   1.6220   81.928   2.2426   80.521   2.3487   90.495   1.2391   89.712   1.3090 0.7829590 1.802475 
1 1 1   10    1   44 o   57.601   1.0842   33.322   1.1933   33.610   1.4860   32.800   2.0023   57.959   1.2819   57.244   1.7489 0.7155113 2.168398 
1 1 1   10    1   45 o   86.210   0.8146   74.365   1.4039   74.643   1.9572   74.070   2.0149   86.376   1.1329   86.043   1.1709 0.3336792 1.629246 
1 1 1   10    1   46 o   78.785   0.7934   62.038   1.2427   61.518   1.6654   62.690   1.8667   78.415   1.0619   79.154   1.1792 -0.7386017 1.586854 
1 1 1   10    1   47 o   99.528   0.7873   98.995   1.5648   97.053   2.1471  101.196   2.2853   98.489   1.0900  100.567   1.1362 -2.078201 1.574555 
1 1 1   10    1   48 o   64.253   0.7803   41.239   0.9944   40.768   1.3200   41.857   1.5121   63.832   1.0340   64.674   1.1690 -0.8418388 1.560672 
1 1 1   10    1   49 o   46.393   0.8166   21.708   0.7426   22.449   0.9683   20.651   1.1571   47.365   1.0222   45.421   1.2737 1.944572 1.633199 
1 1 1   10    1   50 o   38.148   0.8552   14.594   0.6448   14.752   0.8518   14.383   0.9870   38.392   1.1093   37.903   1.3020 0.4892807 1.710471 
1 1 1   10    1   51 o   48.612   0.7478   23.619   0.7245   23.268   0.9808   24.040   1.0747   48.218   1.0171   49.007   1.0965 -0.7893524 1.495573 
1 1 1   10    1   52 o   23.472   1.1062   5.5901   0.5078   5.8886   0.6631   5.1668   0.7895   24.245   1.3674   22.699   1.7391 1.546743 2.212343 
1 1 1   10    1   53 o   36.592   0.7182   13.358   0.5157   13.168   0.6655   13.644   0.8159   36.272   0.9174   36.913   1.1052 -0.6411018 1.436350 
1 1 1   10    1   54 o   43.142   0.6208   18.700   0.5318   19.277   0.7169   17.995   0.7930   43.887   0.8168   42.397   0.9352 1.489910 1.241657 
1 1 1   10    1   55 o   40.201   0.7191   16.128   0.5727   16.606   0.8777   15.772   0.7558   40.715   1.0778   39.687   0.9522 1.027699 1.438190 
1 1 1   10    1   56 o   71.602   0.5472   51.316   0.7834   51.569   1.1210   51.075   1.0954   71.773   0.7809   71.430   0.7668 0.3432159 1.094407 
1 1 1   10    1   57 o   6.0277   1.8418  -0.0806   0.4135  -0.5248   0.6962   0.1615   0.5140   5.7178   2.6311   6.3377   2.5780 -0.6198816 3.683555 
1 1 1   10    1   58 o   39.586   0.5754   15.445   0.4412   16.694   0.7325   14.734   0.5526   40.814   0.8974   38.357   0.7204 2.456078 1.150722 
1 1 1   10    1   59 o   6.9990   1.7503   0.3896   0.3401  -0.1267   0.5478   0.7135   0.4339   5.6961   2.5018   8.3019   2.4484 -2.605851 3.500505 
1 1 1   10    1   60 o   29.475   0.6178   8.7356   0.3627   8.9719   0.4951   8.4618   0.5329   29.911   0.8277   29.039   0.9175 0.8720188 1.235665 
1 1 1   10    1   61 o   8.4608   1.5394   0.7567   0.2597   0.7847   0.4018   0.7367   0.3402   8.5916   2.2945   8.3300   2.0527 0.2615929 3.078721 
1 1 1   10    1   62 o   22.095   0.5883   4.8867   0.2595   5.2056   0.3813   4.6116   0.3542   22.764   0.8375   21.427   0.8265 1.336670 1.176614 
1 1 1   10    1   63 o   26.121   0.5077   7.0619   0.2426   6.3165   0.4310   7.4074   0.2934   25.058   0.8601   27.185   0.5397 -2.126522 1.015379 
1 1 1   10    1   64 o   13.487   0.7021   1.8838   0.1799   1.6744   0.2965   2.0058   0.2263   12.856   1.1532   14.118   0.8014 -1.262322 1.404277 
1 1 1   10    1   65 o   27.242   0.3497   7.4515   0.1746   7.4269   0.3184   7.4621   0.2088   27.192   0.5855   27.291   0.3825 -0.9893990E-01 0.6993362 
1 1 1   10    1   66 o   15.899   0.4768   2.5731   0.1446   2.4509   0.2412   2.6416   0.1806   15.583   0.7740   16.214   0.5570 -0.6309776 0.9536038 
1 1 1   10    1   67 o   7.9413   0.9753   0.6639   0.1394   0.6658   0.2500   0.6630   0.1678   7.8239   1.6495   8.0587   1.0413 -0.2348328 1.950680 
1 1 1   10    1   68 o   3.8401   1.0961   0.0855   0.1280   0.0257   0.2170   0.1173   0.1584   3.8141   1.6228   3.8661   1.4738 -0.5208516E-01 2.192182 
1 1 1   10    1   69 o   11.142   0.5645   1.3810   0.1083   1.0275   0.1995   1.5289   0.1290   9.9751   1.0001   12.310   0.5241 -2.334671 1.129079 
1 1 1   10    1   70 o   9.0787   0.6921   0.9189   0.1000   0.7493   0.2107   0.9683   0.1137   8.3857   1.2560   9.7717   0.5817 -1.385972 1.384219 
1 1 1   10    1   71 o   18.963   0.2818   3.9824   0.0817   3.0761   0.1802   4.2168   0.0917   17.418   0.5174   20.508   0.2235 -3.090368 0.5635693 
1 1 1   10    1   72 o   6.3321   0.8519   0.4640   0.0946   0.3952   0.1741   0.4929   0.1126   5.7869   1.4940   6.8772   0.8189 -1.090324 1.703733 
1 1 1   10    1   73 f   3.7410   0.9704   0.1443   0.0920   0.1496   0.1578   0.1415   0.1133   3.8539   1.4704   3.6282   1.2666 0.2257202 1.940713 
1 1 1   10    1   74 o   3.8601   0.8785   0.1761   0.0738   0.1582   0.1391   0.1830   0.0870   3.7500   1.3924   3.9702   1.0714 -0.2202909 1.756919 
1 1 1   10    1   75 o   9.1065   0.4985   0.9282   0.0839   0.7233   0.1381   1.0480   0.1056   8.1470   0.8478   10.066   0.5247 -1.919000 0.9970736 
1 1 1   10    1   76 o   3.8249   0.8348   0.1846   0.0760   0.0867   0.1279   0.2379   0.0944   3.1560   1.2853   4.4937   1.0655 -1.337676 1.669568 
1 1 1   10    1   77 o   7.0253   0.4770   0.5189   0.0639   0.5303   0.1082   0.5128   0.0792   7.0271   0.7697   7.0234   0.5636 0.3681660E-02 0.9539896 
1 1 1   10    1   78 o   2.3607   0.7210   0.0126   0.0615   0.0175   0.0952   0.0091   0.0805   2.4674   1.0631   2.2541   0.9742 0.2132263 1.441955 
1 1 1   10    1   79 o   2.1738   0.6682  -0.0042   0.0570  -0.0749   0.0934   0.0378   0.0719   1.9675   0.9238   2.3801   0.9658 -0.4126062 1.336478 
1 1 1   10    1   80 o   2.8477   0.7049   0.0775   0.0546   0.0116   0.0792   0.1373   0.0754   2.2566   0.9708   3.4387   1.0222 -1.182026 1.409779 
1 1 1   10    1   81 o   3.4003   0.6695   0.1339   0.0471   0.1221   0.0728   0.1423   0.0618   3.2600   1.0120   3.5405   0.8768 -0.2805219 1.339023 
1 1 1   10    2    0 o  1000.62   5.9801 10022.66  169.219 10022.66  169.219 10022.66  169.219  1000.62   8.4571  1000.62   8.4571 0.000000 0.000000 
1 1 1   10    2    1 o  828.993   4.9748  6879.02   82.469  6940.08  117.826  6820.38  115.468  832.593   7.0759  825.393   6.9947 7.200134 9.949559 
1 1 1   10    2    2 o  439.132   2.7472  1928.99   24.127  1936.64   34.260  1921.48   33.983  439.994   3.8933  438.269   3.8770 1.724670 5.494408 
1 1 1   10    2    3 o  440.915   2.7548  1944.78   24.292  1944.27   34.360  1945.29   34.350  440.857   3.8969  440.973   3.8948 -0.1155396 5.509568 
1 1 1   10    2    4 o  329.872   2.3335  1089.51   15.254  1080.52   23.146  1096.42   20.281  328.661   3.5213  331.083   3.0629 -2.421631 4.666995 
1 1 1   10    2    5 o  502.204   2.9236  2521.90   29.351  2564.26   42.296  2482.56   40.764  506.267   4.1772  498.142   4.0916 8.125427 5.847240 
1 1 1   10    2    6 o  430.801   2.8835  1854.84   24.823  1901.33   36.002  1812.72   34.272  435.939   4.1293  425.664   4.0257 10.27454 5.766899 
1 1 1   10    2    7 o  225.223   1.5640  506.584   7.0392  525.424   10.214  489.541   9.7148  229.205   2.2281  221.240   2.1955 7.964584 3.128083 
1 1 1   10    2    8 o  180.342   1.4135  325.085   5.0951  320.175   7.0638  330.409   7.3563  178.924   1.9740  181.761   2.0236 -2.836533 2.826939 
1 1 1   10    2    9 o   22.291   4.6192   5.0523   2.1919   4.8345   3.0699   5.2788   3.1306   21.865   6.5275   22.716   6.5375 -0.8503914 9.238328 
1 1 1   10    2   10 o  430.005   2.4643  1848.48   21.150  1868.47   30.986  1831.04   28.940  432.176   3.5849  427.834   3.3822 4.342255 4.928571 
1 1 1   10    2   11 o  567.443   3.0875  3221.31   35.035  3199.18   49.079  3244.32   50.030  565.458   4.3397  569.429   4.3930 -3.971008 6.175081 
1 1 1   10    2   12 o  165.395   1.4332  273.582   4.7407  273.067   6.6633  274.109   6.7462  165.238   2.0163  165.553   2.0375 -0.3147888 2.866489 
1 1 1   10    2   13 o  330.821   1.7515  1094.50   11.588  1103.88   16.510  1085.39   16.267  332.219   2.4848  329.424   2.4690 2.794556 3.502912 
1 1 1   10    2   14 o  138.311   1.5907  191.232   4.3755  192.182   6.5527  190.469   5.8779  138.619   2.3636  138.002   2.1297 0.6171875 3.181477 
1 1 1   10    2   15 o  438.944   2.2240  1926.94   19.522  1912.39   27.355  1942.03   27.868  437.257   3.1280  440.631   3.1622 -3.374756 4.447945 
1 1 1   10    2   16 o  230.293   1.3818  530.424   6.3589  529.659   9.1810  531.129   8.8158  230.133   1.9947  230.453   1.9127 -0.3199463 2.763575 
1 1 1   10    2   17 o  702.918   3.6283  4936.33   50.675  5005.47   76.387  4881.98   67.722  707.288   5.4000  698.548   4.8474 8.739441 7.256528 
1 1 1   10    2   18 o  403.734   2.1076  1630.39   17.003  1627.52   24.559  1633.04   23.564  403.392   3.0440  404.078   2.9157 -0.6859131 4.215144 
1 1 1   10    2   19 o  121.377   1.3334  147.390   3.2341  148.827   4.4945  145.847   4.6572  121.991   1.8421  120.763   1.9282 1.227982 2.666732 
1 1 1   10    2   20 o  256.997   1.6722  659.123   8.5260  671.465   12.956  649.695   11.324  259.113   2.5000  254.881   2.2213 4.232437 3.344308 
1 1 1   10    2   21 o  418.483   2.2313  1750.01   18.557  1737.96   24.842  1765.21   27.912  416.859   2.9797  420.107   3.3220 -3.248169 4.462593 
1 1 1   10    2   22 o   93.798   1.6060   89.399   2.8927   93.428   3.6617   82.711   4.7179   96.655   1.8942   90.940   2.5940 5.714752 3.211960 
1 1 1   10    2   23 o  383.263   2.0876  1469.31   15.999  1497.45   22.613  1441.09   22.640  386.940   2.9220  379.587   2.9822 7.352386 4.175141 
1 1 1   10    2   24 o  202.845   1.5772  412.531   6.3281  418.718   8.3854  404.346   9.6446  204.617   2.0490  201.072   2.3983 3.545303 3.154418 
1 1 1   10    2   25 o  176.467   1.1929  311.450   4.2070  310.787   6.0667  312.064   5.8392  176.286   1.7207  176.648   1.6528 -0.3621826 2.385883 
1 1 1   10    2   26 o  307.412   2.0445  945.289   12.546  944.045   18.311  946.389   17.225  307.219   2.9801  307.604   2.7999 -0.3851624 4.089070 
1 1 1   10    2   27 o  212.460   1.3727  451.024   5.8268  459.996   8.4682  442.957   8.0299  214.464   1.9743  210.455   1.9077 4.008774 2.745401 
1 1 1   10    2   28 o  609.036   3.2993  3713.50   40.027  3734.77   54.318  3688.21   59.212  610.963   4.4453  607.109   4.8766 3.853638 6.598605 
1 1 1   10    2   29 o  550.594   3.1538  3033.27   34.729  3038.47   49.200  3028.11   49.028  551.064   4.4641  550.124   4.4561 0.9396362 6.307539 
1 1 1   10    2   30 o  286.136   1.9016  819.164   10.804  820.880   14.445  816.985   16.276  286.481   2.5211  285.792   2.8475 0.6885681 3.803138 
1 1 1   10    2   31 o  470.251   2.7116  2212.02   25.497  2239.31   36.494  2185.99   35.639  473.082   3.8570  467.419   3.8123 5.662872 5.423124 
1 1 1   10    2   32 o  218.790   1.7494  479.841   7.6353  496.912   10.549  461.060   11.065  222.888   2.3665  214.692   2.5770 8.196106 3.498745 
1 1 1   10    2   33 o  347.191   2.2047  1204.41   15.142  1195.35   19.956  1216.71   23.247  345.666   2.8865  348.716   3.3333 -3.049896 4.409416 
1 1 1   10    2   34 o  120.962   1.3556  146.441   3.2765  153.935   4.6354  138.959   4.6319  124.058   1.8682  117.867   1.9649 6.190338 2.711282 
1 1 1   10    2   35 o  150.390   1.2379  226.235   3.7229  229.992   5.2694  222.490   5.2605  151.637   1.7375  149.143   1.7636 2.494186 2.475702 
1 1 1   10    2   36 o  247.300   1.5489  611.862   7.6608  614.227   10.814  609.481   10.854  247.780   2.1822  246.820   2.1988 0.9599762 3.097835 
1 1 1   10    2   37 o  389.208   2.2537  1515.69   17.534  1494.25   24.344  1538.80   25.276  386.354   3.1505  392.062   3.2235 -5.708130 4.507425 
1 1 1   10    2   38 o  175.174   1.2141  306.883   4.2519  304.094   5.9158  309.864   6.1154  174.352   1.6965  175.996   1.7374 -1.644669 2.428289 
1 1 1   10    2   39 o  128.211   1.1461  164.198   2.8963  163.006   3.7808  165.892   4.5061  127.653   1.4809  128.769   1.7497 -1.116646 2.292238 
1 1 1   10    2   40 o  169.296   1.1503  286.549   3.8921  281.895   5.3875  291.631   5.6289  167.860   1.6047  170.732   1.6485 -2.872025 2.300582 
1 1 1   10    2   41 o  110.214   0.9678  121.424   2.1314  119.451   2.9422  123.603   3.0919  109.273   1.3463  111.154   1.3908 -1.881477 1.935653 
1 1 1   10    2   42 o   72.225   0.9512   52.167   1.3653   51.993   1.8294   52.386   2.0514   72.091   1.2688   72.359   1.4175 -0.2681427 1.902390 
1 1 1   10    2   43 o   68.804   0.9401   47.268   1.2895   46.225   1.7464   48.518   1.9120   67.973   1.2846   69.636   1.3729 -1.663261 1.880197 
1 1 1   10    2   44 o  132.240   0.9939  175.029   2.6276  173.307   3.7609  176.672   3.6726  131.602   1.4289  132.877   1.3819 -1.274277 1.987829 
1 1 1   10    2   45 o  123.388   0.9347  152.349   2.3066  152.212   3.2759  152.484   3.2483  123.333   1.3281  123.444   1.3157 -0.1108704 1.869441 
1 1 1   10    2   46 o   37.245   1.2320   13.745   0.9017   13.155   1.1600   14.645   1.4331   36.249   1.6001   38.240   1.8738 -1.990288 2.464045 
1 1 1   10    2   47 o   74.745   0.8154   55.848   1.2112   55.415   1.6211   56.395   1.8225   74.420   1.0891   75.070   1.2138 -0.6498413 1.630839 
1 1 1   10    2   48 o   46.058   1.0113   21.347   0.9239   22.230   1.2457   20.267   1.3775   47.126   1.3217   44.989   1.5309 2.136623 2.022519 
1 1 1   10    2   49 o   53.932   0.8030   29.123   0.8521   29.181   1.1100   29.040   1.3296   54.001   1.0277   53.863   1.2342 0.1382217 1.606073 
1 1 1   10    2   50 o   63.471   0.7193   40.206   0.9063   39.451   1.2048   41.189   1.3754   62.789   0.9594   64.152   1.0720 -1.362835 1.438590 
1 1 1   10    2   51 o   75.168   0.6952   56.625   1.0437   58.534   1.4541   54.598   1.4988   76.478   0.9507   73.858   1.0147 2.620026 1.390450 
1 1 1   10    2   52 o   27.598   1.0172   7.5977   0.5479   7.4787   0.6995   7.7867   0.8815   27.325   1.2799   27.870   1.5815 -0.5451717 2.034485 
1 1 1   10    2   53 o   19.473   1.2781   3.7139   0.4899   3.3154   0.6286   4.3303   0.7820   18.177   1.7292   20.768   1.8826 -2.590237 2.556214 
1 1 1   10    2   54 o   24.123   0.9999   5.8600   0.4709   5.9556   0.6062   5.7145   0.7476   24.380   1.2433   23.867   1.5662 0.5127640 1.999720 
1 1 1   10    2   55 o   33.943   0.6939   11.389   0.4605   10.866   0.5861   12.233   0.7444   32.943   0.8895   34.944   1.0651 -2.001846 1.387713 
1 1 1   10    2   56 f   54.778   0.5559   30.108   0.6070   31.031   0.8334   29.065   0.8858   55.677   0.7484   53.878   0.8221 1.798473 1.111727 
1 1 1   10    2   57 o   71.212   0.5706   50.584   0.8021   52.027   1.2466   49.565   1.0478   72.067   0.8649   70.357   0.7447 1.709785 1.141292 
1 1 1   10    2   58 o   41.307   0.5858   17.087   0.4829   17.239   0.7079   16.954   0.6604   41.476   0.8534   41.138   0.8027 0.3382797 1.171621 
1 1 1   10    2   59 o   16.342   0.8712   2.7128   0.2811   2.9145   0.3778   2.4628   0.4206   17.037   1.1087   15.646   1.3441 1.390856 1.742354 
1 1 1   10    2   60 o   26.571   0.5754   7.0627   0.2787   7.0366   0.3315   7.1258   0.5147   26.503   0.6253   26.639   0.9660 -0.1353130 1.150740 
1 1 1   10    2   61 o   42.979   0.4242   18.439   0.3552   18.211   0.4524   18.807   0.5735   42.641   0.5304   43.316   0.6621 -0.6742554 0.8483356 
1 1 1   10    2   62 o   37.835   0.4038   14.377   0.3017   14.158   0.4630   14.538   0.3978   37.577   0.6161   38.092   0.5221 -0.5149574 0.8075655 
1 1 1   10    2   63 o   14.996   0.7190   2.2546   0.2098   2.3284   0.3407   2.2096   0.2663   15.178   1.1224   14.814   0.8989 0.3641634 1.437981 
1 1 1   10    2   64 o   11.300   0.8472   1.3218   0.1841   1.1954   0.2966   1.4010   0.2348   10.826   1.3698   11.774   0.9972 -0.9481173 1.694330 
1 1 1   10    2   65 o   14.514   0.6156   2.0885   0.1698   2.2543   0.2944   2.0059   0.2078   14.916   0.9867   14.111   0.7364 0.8050413 1.231241 
1 1 1   10    2   66 o   11.597   0.8129   1.3779   0.1678   1.3654   0.3198   1.3826   0.1971   11.504   1.3902   11.690   0.8432 -0.1866236 1.625888 
1 1 1   10    2   67 o   29.664   0.3487   8.7738   0.1692   8.9626   0.3688   8.7235   0.1904   29.823   0.6183   29.505   0.3227 0.3182983 0.6974168 
1 1 1   10    2   68 o   4.9687   1.2143   0.2523   0.1411   0.2054   0.2603   0.2718   0.1679   4.9152   1.8845   5.0222   1.5319 -0.1069660 2.428589 
1 1 1   10    2   69 o   16.758   0.4009   2.9878   0.1139   2.5535   0.2247   3.1381   0.1322   15.843   0.7092   17.672   0.3740 -1.828830 0.8017515 
1 1 1   10    2   70 o   10.760   0.5726   1.2025   0.1062   1.1679   0.2111   1.2142   0.1229   10.577   0.9981   10.943   0.5616 -0.3665934 1.145234 
1 1 1   10    2   71 o   6.3786   0.8819   0.4471   0.0964   0.4508   0.1912   0.4458   0.1117   6.2090   1.5440   6.5482   0.8528 -0.3391709 1.763870 
1 1 1   10    2   72 f   14.071   0.3558   2.1176   0.0866   1.7966   0.1653   2.2390   0.1017   13.236   0.6245   14.907   0.3410 -1.670564 0.7115796 
1 1 1   10    2   73 o   8.3332   0.5655   0.7839   0.0835   0.6018   0.1474   0.8699   0.1013   7.4562   0.9883   9.2103   0.5497 -1.754026 1.130903 
1 1 1   10    2   74 o   3.6767   0.8468   0.1685   0.0782   0.0272   0.1522   0.2191   0.0911   3.0176   1.3221   4.3358   1.0584 -1.318214 1.693609 
1 1 1   10    2   75 o   2.7184   0.8297   0.0250   0.0751   0.0612   0.1404   0.0104   0.0889   3.0790   1.3076   2.3577   1.0217 0.7212555 1.659437 
1 1 1   10    2   76 o   5.8668   0.6303   0.4231   0.0568   0.3055   0.1148   0.4612   0.0654   5.0411   1.1620   6.6925   0.4885 -1.651408 1.260538 
1 1 1   10    2   77 o   7.1517   0.4241   0.6898   0.0355   0.3501   0.0931   0.7475   0.0383   5.6842   0.8185   8.6192   0.2224 -2.935008 0.8482178 
1 1 1   10    2   78 o   2.9566   0.7077   0.0885   0.0526   0.0405   0.0720   0.1435   0.0770   2.4044   0.9700   3.5089   1.0307 -1.104514 1.415406 
1 1 1   10    2   79 o   5.3960   0.4830   0.3079   0.0520   0.2769   0.0724   0.3408   0.0747   5.1049   0.7086   5.6871   0.6564 -0.5821123 0.9659098 
1 1 1   10    2   80 o   2.7525   0.7079   0.0755   0.0513   0.0516   0.0727   0.0992   0.0723   2.5102   0.9883   2.9949   1.0138 -0.4847171 1.415812 
1 1 1   10    2   81 o   3.2216   0.6719   0.1204   0.0470   0.0945   0.0724   0.1392   0.0618   2.9436   1.0136   3.4996   0.8822 -0.5560222 1.343760 
1 1 1   10    3    0 o   19.300   6.5225   5.4956   4.0549   5.4956   4.0549   5.4956   4.0549   19.300   9.2242   19.300   9.2242 0.000000 0.000000 
1 1 1   10    3    1 o  609.790   4.1377  3720.06   50.308  3746.92   74.232  3697.25   68.416  611.803   6.0667  607.778   5.6284 4.024353 8.275480 
1 1 1   10    3    2 o  116.346   1.9730  135.406   4.5903  136.226   6.4473  134.563   6.5369  116.703   2.7623  115.988   2.8179 0.7149429 3.945987 
1 1 1   10    3    3 o  306.320   2.2022  937.954   13.473  927.042   18.531  950.192   19.624  304.433   3.0435  308.207   3.1836 -3.773804 4.404332 
1 1 1   10    3    4 o  682.382   4.4144  4661.54   60.245  4689.11   85.587  4634.47   84.817  684.380   6.2529  680.384   6.2330 3.996643 8.828853 
1 1 1   10    3    5 f   96.005   1.7957   92.153   3.4397   91.699   4.6992   92.676   5.0485   95.751   2.4539   96.259   2.6224 -0.5073929 3.591411 
1 1 1   10    3    6 o  154.164   1.9699  238.350   6.0409  244.386   8.1894  231.144   8.9470  156.313   2.6195  152.015   2.9428 4.297882 3.939802 
1 1 1   10    3    7 o  721.681   4.6530  5212.87   67.139  5292.37   96.407  5138.01   93.554  727.014   6.6304  716.347   6.5299 10.66656 9.305995 
1 1 1   10    3    8 o  203.094   1.4526  412.365   5.8971  408.099   8.1851  416.970   8.5036  202.002   2.0260  204.185   2.0823 -2.183014 2.905288 
1 1 1   10    3    9 o  161.623   1.3505  261.268   4.3648  266.426   6.1753  256.120   6.1703  163.217   1.8917  160.029   1.9279 3.188293 2.701000 
1 1 1   10    3   10 o  341.328   1.8947  1165.23   12.934  1173.93   18.368  1156.68   18.216  342.591   2.6808  340.065   2.6784 2.526154 3.789476 
1 1 1   10    3   11 o  310.366   1.7535  963.295   10.882  956.312   15.224  970.591   15.562  309.217   2.4617  311.516   2.4978 -2.299255 3.506970 
1 1 1   10    3   12 o  291.777   1.6713  851.473   9.7526  853.895   13.777  849.042   13.807  292.193   2.3576  291.361   2.3694 0.8317871 3.342508 
1 1 1   10    3   13 o  243.636   1.7813  590.480   8.5617  612.626   13.357  575.036   11.154  247.490   2.6986  239.783   2.3259 7.707321 3.562604 
1 1 1   10    3   14 o   92.793   1.4708   86.214   2.7018   86.828   3.5817   85.403   4.1154   93.177   1.9220   92.408   2.2267 0.7693405 2.941508 
1 1 1   10    3   15 o  744.668   3.7399  5549.57   55.671  5518.12   79.895  5579.26   77.615  742.609   5.3793  746.727   5.1970 -4.118225 7.479711 
1 1 1   10    3   16 o  186.562   1.6189  347.756   5.9849  345.662   7.9323  350.524   9.1193  185.911   2.1334  187.212   2.4355 -1.300583 3.237758 
1 1 1   10    3   17 o  381.659   2.1642  1456.32   16.512  1439.44   22.950  1474.43   23.775  379.368   3.0247  383.951   3.0961 -4.582733 4.328364 
1 1 1   10    3   18 o  473.854   2.4986  2246.27   23.592  2240.88   34.867  2250.83   32.041  473.325   3.6832  474.383   3.3772 -1.058472 4.997105 
1 1 1   10    3   19 o  285.300   1.6681  813.583   9.4991  820.988   13.906  807.106   13.006  286.515   2.4268  284.084   2.2891 2.431213 3.336114 
1 1 1   10    3   20 o  219.037   1.4433  479.838   6.3187  480.785   8.7846  478.822   9.0955  219.261   2.0032  218.812   2.0784 0.4487305 2.886620 
1 1 1   10    3   21 o  286.366   1.6340  820.642   9.3127  825.434   12.585  814.841   13.846  287.292   2.1902  285.440   2.4254 1.851929 3.267940 
1 1 1   10    3   22 o  330.533   2.0632  1093.05   13.630  1081.77   19.578  1103.66   18.986  328.876   2.9766  332.189   2.8577 -3.312805 4.126334 
1 1 1   10    3   23 o   98.447   1.3403   97.224   2.6292  101.328   3.6157   92.619   3.8300  100.659   1.7960   96.235   1.9899 4.423576 2.680564 
1 1 1   10    3   24 o  550.141   2.7269  3027.40   30.003  3043.72   42.654  3011.42   42.210  551.609   3.8663  548.674   3.8465 2.934204 5.453827 
1 1 1   10    3   25 o  564.889   2.9273  3190.87   32.913  3207.19   49.069  3177.53   44.376  566.190   4.3333  563.589   3.9369 2.601074 5.854628 
1 1 1   10    3   26 o   92.186   2.3340   84.996   3.4007   84.989   3.7871   85.023   7.7288   92.185   2.0541   92.187   4.1919 -0.2296448E-02 4.668100 
1 1 1   10    3   27 o  807.147   4.0291  6521.84   65.012  6476.88   93.199  6564.44   90.731  804.425   5.7929  809.869   5.6016 -5.443115 8.058268 
1 1 1   10    3   28 o   83.313   1.6630   69.356   2.7416   68.976   3.6182   69.869   4.2013   83.046   2.1784   83.580   2.5133 -0.5341873 3.326011 
1 1 1   10    3   29 o  734.893   4.0974  5407.75   59.494  5415.73   78.316  5396.86   91.484  735.594   5.3233  734.192   6.2303 1.401123 8.194746 
1 1 1   10    3   30 o   71.069   2.1585   50.571   3.0641   53.458   4.3293   47.673   4.3372   73.104   2.9611   69.034   3.1414 4.069908 4.316957 
1 1 1   10    3   31 o  199.223   1.5077  396.912   5.9938  396.108   8.2030  397.834   8.7794  199.007   2.0610  199.438   2.2010 -0.4307861 3.015338 
1 1 1   10    3   32 o  316.222   1.9780  998.336   12.463  1022.57   18.537  978.346   16.837  319.712   2.8990  312.731   2.6919 6.981018 3.956016 
1 1 1   10    3   33 o  234.831   1.8297  551.760   8.5822  553.694   11.851  549.627   12.445  235.266   2.5186  234.396   2.6547 0.8702087 3.659340 
1 1 1   10    3   34 o  226.524   1.6490  513.547   7.4563  517.075   10.252  509.587   10.864  227.353   2.2547  225.695   2.4068 1.657578 3.297907 
1 1 1   10    3   35 o  164.135   1.3113  269.910   4.2978  280.530   5.9925  258.661   6.1672  167.467   1.7892  160.803   1.9176 6.663177 2.622663 
1 1 1   10    3   36 o  138.347   1.5480  190.674   4.0972  188.726   5.0860  194.275   6.9152  137.354   1.8514  139.339   2.4814 -1.985413 3.095991 
1 1 1   10    3   37 f  153.395   1.1695  235.329   3.5872  241.225   5.1078  229.592   5.0391  155.290   1.6446  151.499   1.6631 3.791122 2.338918 
1 1 1   10    3   38 o  182.609   1.2397  333.605   4.5270  333.752   6.3597  333.455   6.4455  182.650   1.7410  182.568   1.7652 0.8230591E-01 2.479308 
1 1 1   10    3   39 o  323.527   1.8954  1047.86   12.264  1043.67   17.231  1052.17   17.458  322.873   2.6684  324.182   2.6926 -1.309021 3.790876 
1 1 1   10    3   40 o   71.898   1.1457   51.630   1.6453   53.377   2.4023   50.086   2.2582   73.041   1.6445   70.755   1.5958 2.286240 2.291445 
1 1 1   10    3   41 o   86.968   0.9849   75.598   1.7119   73.943   2.3669   77.415   2.4789   85.971   1.3765   87.965   1.4090 -1.994400 1.969827 
1 1 1   10    3   42 o  204.069   1.2718  416.808   5.1905  416.585   7.3021  417.036   7.3794  204.015   1.7896  204.123   1.8076 -0.1086121 2.543639 
1 1 1   10    3   43 o  180.378   1.2243  325.672   4.4165  327.091   6.2214  324.230   6.2706  180.775   1.7208  179.980   1.7420 0.7943878 2.448603 
1 1 1   10    3   44 o  103.919   0.9396  107.908   1.9498  105.534   2.6725  110.610   2.8509  102.700   1.3011  105.138   1.3558 -2.438408 1.879112 
1 1 1   10    3   45 o  110.839   0.9586  122.875   2.1226  124.360   3.0830  121.536   2.9267  111.474   1.3828  110.204   1.3278 1.269600 1.917118 
1 1 1   10    3   46 o   83.391   0.9158   70.312   1.4909   73.191   1.9330   66.084   2.3426   85.527   1.1300   81.254   1.4415 4.272858 1.831636 
1 1 1   10    3   47 f  100.847   0.9003  101.329   1.8032   98.127   2.3961  105.510   2.7384   99.023   1.2099  102.672   1.3336 -3.649300 1.800600 
1 1 1   10    3   48 o   32.487   1.3107   10.646   0.8212   10.850   1.0378   10.305   1.3429   32.915   1.5765   32.060   2.0943 0.8549576 2.621342 
1 1 1   10    3   49 o   50.499   0.9229   25.883   0.9103   27.395   1.1877   23.731   1.4172   52.318   1.1351   48.680   1.4556 3.637840 1.845842 
1 1 1   10    3   50 o  135.127   0.9415  182.707   2.5412  180.318   3.4978  185.377   3.6983  134.196   1.3032  136.057   1.3591 -1.861710 1.882952 
1 1 1   10    3   51 o   34.779   0.9919   12.177   0.6686   12.364   0.8502   11.873   1.0824   35.140   1.2098   34.419   1.5723 0.7202530 1.983882 
1 1 1   10    3   52 o  104.304   0.7719  108.928   1.6098  108.831   2.2506  109.029   2.3034  104.259   1.0794  104.350   1.1037 -0.9153748E-01 1.543741 
1 1 1   10    3   53 o   60.344   0.6835   36.461   0.8234   36.585   1.1328   36.323   1.1990   60.454   0.9369   60.233   0.9953 0.2216034 1.366944 
1 1 1   10    3   54 o   8.1927   2.1049   0.4814   0.4986   0.9519   0.6199  -0.3806   0.8391   9.6725   2.9425   6.7129   3.0106 2.959668 4.209752 
1 1 1   10    3   55 o   51.813   0.6568   26.875   0.6715   26.826   0.8803   26.944   1.0385   51.762   0.8503   51.864   1.0011 -0.1018982 1.313513 
1 1 1   10    3   56 o   19.236   1.3190   3.9015   0.4691   4.2580   0.5800   3.2273   0.7976   20.595   1.4081   17.877   2.2307 2.717403 2.637923 
1 1 1   10    3   57 o   39.122   0.7760   15.399   0.6052   14.516   0.8745   16.211   0.8385   38.036   1.1495   40.208   1.0427 -2.171307 1.551971 
1 1 1   10    3   58 o   21.080   0.9026   4.4825   0.3753   5.4587   0.5401   3.5710   0.5219   23.317   1.1581   18.843   1.3848 4.473907 1.805193 
1 1 1   10    3   59 o   53.475   0.5259   28.641   0.5623   28.198   0.7833   29.112   0.8077   53.049   0.7383   53.900   0.7492 -0.8507309 1.051842 
1 1 1   10    3   60 o   24.990   0.6762   6.4704   0.3135   6.8501   0.3846   5.7191   0.5411   26.139   0.7357   23.841   1.1347 2.297731 1.352371 
1 1 1   10    3   61 o   21.009   0.6460   4.4524   0.2694   4.5926   0.3629   4.2803   0.4020   21.385   0.8484   20.632   0.9743 0.7537975 1.291973 
1 1 1   10    3   62 o   18.222   0.6394   3.3523   0.2312   3.4431   0.3110   3.2400   0.3458   18.507   0.8403   17.938   0.9639 0.5689964 1.278746 
1 1 1   10    3   63 o   41.475   0.3785   17.242   0.3138   17.083   0.4376   17.411   0.4504   41.280   0.5300   41.671   0.5404 -0.3916855 0.7569352 
1 1 1   10    3   64 o   20.234   0.4432   4.1420   0.1767   4.3004   0.2335   3.9295   0.2704   20.699   0.5639   19.769   0.6839 0.9300041 0.8864595 
1 1 1   10    3   65 o   3.8964   1.2177  -0.0550   0.1830  -0.1335   0.3014  -0.0091   0.2304   3.9633   1.7896   3.8295   1.6517 0.1337433 2.435303 
1 1 1   10    3   66 o   16.656   0.4872   2.7640   0.1538   2.9018   0.2666   2.6953   0.1882   16.943   0.7867   16.370   0.5749 0.5727406 0.9743886 
1 1 1   10    3   67 o   11.518   0.6806   1.3897   0.1517   1.1714   0.2345   1.5468   0.1989   10.685   1.0975   12.351   0.8052 -1.665583 1.361204 
1 1 1   10    3   68 o   10.088   0.6731   1.0227   0.1307   1.1265   0.2210   0.9669   0.1621   10.443   1.0580   9.7342   0.8324 0.7083111 1.346183 
1 1 1   10    3   69 o   10.269   0.5779   1.0624   0.1133   1.1412   0.1940   1.0216   0.1396   10.519   0.9220   10.018   0.6969 0.5009251 1.155714 
1 1 1   10    3   70 o   7.3424   0.7655   0.5662   0.1085   0.5790   0.1787   0.5587   0.1366   7.3584   1.2145   7.3263   0.9322 0.3203106E-01 1.531007 
1 1 1   10    3   71 o   12.523   0.4562   1.6681   0.0997   1.4728   0.1897   1.7425   0.1172   11.920   0.7957   13.125   0.4463 -1.204998 0.9123225 
1 1 1   10    3   72 o   9.2699   0.5382   0.9096   0.0913   0.8512   0.1633   0.9361   0.1101   8.9732   0.9098   9.5666   0.5754 -0.5933924 1.076469 
1 1 1   10    3   73 f   4.9463   0.8757   0.3272   0.0869   0.1539   0.1775   0.3819   0.0997   3.8995   1.5413   5.9931   0.8318 -2.093617 1.751431 
1 1 1   10    3   74 o   4.8755   0.8932   0.2899   0.0758   0.2804   0.1801   0.2920   0.0835   4.5487   1.5959   5.2023   0.8027 -0.6535726 1.786382 
1 1 1   10    3   75 o   10.719   0.4525   1.2381   0.0938   1.0482   0.1448   1.3755   0.1232   9.9135   0.7303   11.525   0.5344 -1.611120 0.9049961 
1 1 1   10    3   76 o   6.5741   0.5610   0.4483   0.0617   0.4999   0.1314   0.4337   0.0699   6.6792   0.9835   6.4689   0.5401 0.2102957 1.122035 
1 1 1   10    3   77 o   2.9079   0.7385   0.0924   0.0566  -0.0105   0.1204   0.1216   0.0641   2.5551   1.1434   3.2606   0.9350 -0.7055085 1.476963 
1 1 1   10    3   78 o   2.3856   0.7115   0.0283   0.0559  -0.0213   0.1069   0.0470   0.0655   2.3696   1.0681   2.4016   0.9402 -0.3200722E-01 1.422949 
1 1 1   10    3   79 o   6.7900   0.4631   0.4838   0.0603   0.3221   0.0815   0.6796   0.0897   5.4895   0.7422   8.0904   0.5542 -2.600935 0.9262503 
1 1 1   10    3   80 o   2.4360   0.7091   0.0307   0.0557   0.0649   0.0854   0.0054   0.0734   2.7274   1.0718   2.1445   0.9289 0.5829008 1.418296 
1 1 1   10    3   81 o   2.1643   0.6501   0.0108   0.0490   0.0358   0.0748  -0.0080   0.0648   2.3928   0.9800   1.9357   0.8546 0.4571296 1.300282 
1 1 1   10    4    0 o   83.537   2.2290   70.092   5.2503   70.092   5.2503   70.092   5.2503   83.537   3.1523   83.537   3.1523 0.000000 0.000000 
1 1 1   10    4    1 o  164.614   1.8164  270.862   5.9777  260.687   8.3474  281.574   8.5642  161.442   2.5853  167.785   2.5521 -6.343399 3.632766 
1 1 1   10    4    2 o  326.554   2.5075  1064.34   16.348  1028.18   22.334  1106.08   23.995  320.594   3.4832  332.514   3.6081 -11.91922 5.015035 
1 1 1   10    4    3 o   64.009   2.3957   40.648   3.0538   44.935   4.5804   37.217   4.0972   67.022   3.4171   60.996   3.3586 6.025761 4.791334 
1 1 1   10    4    4 o  254.943   1.7287  649.563   8.8069  661.975   12.763  638.282   12.168  257.265   2.4805  252.621   2.4084 4.644501 3.457316 
1 1 1   10    4    5 f  183.204   1.5476  335.603   5.6620  334.242   7.7888  337.129   8.2453  182.811   2.1303  183.597   2.2455 -0.7864075 3.095214 
1 1 1   10    4    6 o  303.189   1.7981  919.597   10.900  945.505   15.412  893.674   15.417  307.462   2.5064  298.915   2.5789 8.547638 3.596192 
1 1 1   10    4    7 o  267.844   1.6868  717.389   9.0329  712.667   12.592  722.396   12.965  266.937   2.3586  268.752   2.4121 -1.814758 3.373619 
1 1 1   10    4    8 o  416.613   2.4843  1736.27   20.700  1746.62   29.306  1725.96   29.242  417.852   3.5068  415.374   3.5200 2.478638 4.968651 
1 1 1   10    4    9 o  212.261   1.4817  450.545   6.2894  460.294   8.9448  441.012   8.8451  214.532   2.0847  209.990   2.1061 4.541702 2.963388 
1 1 1   10    4   10 o  576.153   3.1459  3321.15   36.249  3307.84   50.957  3334.78   51.576  574.985   4.4311  577.320   4.4668 -2.334473 6.291858 
1 1 1   10    4   11 o  335.816   2.2818  1128.75   15.289  1138.87   20.959  1117.23   22.351  337.430   3.1057  334.202   3.3439 3.227295 4.563682 
1 1 1   10    4   12 o  334.523   2.0129  1117.73   13.433  1139.91   19.802  1098.83   18.282  337.590   2.9328  331.456   2.7579 6.134033 4.025822 
1 1 1   10    4   13 o  588.949   3.4064  3469.87   39.867  3475.15   59.890  3465.67   53.422  589.334   5.0812  588.564   4.5383 0.7694092 6.812853 
1 1 1   10    4   14 o  854.136   4.5811  7301.03   78.251  7355.02  111.540  7248.71  109.807  857.242   6.5057  851.030   6.4514 6.211670 9.162181 
1 1 1   10    4   15 o  604.845   3.2862  3659.39   39.749  3693.07   56.694  3626.82   55.746  607.582   4.6656  602.109   4.6292 5.472534 6.572472 
1 1 1   10    4   16 o  446.015   2.4814  1989.72   22.135  1988.82   31.206  1990.63   31.401  445.914   3.4992  446.116   3.5194 -0.2018738 4.962860 
1 1 1   10    4   17 o  580.674   3.3514  3376.01   38.760  3340.13   57.334  3406.21   52.601  577.820   4.9612  583.529   4.5072 -5.708557 6.702854 
1 1 1   10    4   18 o  784.649   4.2114  6160.25   66.089  6169.82   93.557  6150.73   93.372  785.256   5.9571  784.041   5.9545 1.215149 8.422789 
1 1 1   10    4   19 o  655.438   3.5452  4297.68   46.473  4311.57   65.886  4283.92   65.561  656.492   5.0180  654.384   5.0093 2.107971 7.090421 
1 1 1   10    4   20 o  480.163   2.6438  2304.83   25.376  2268.80   35.223  2343.71   36.589  476.265   3.6979  484.061   3.7794 -7.796082 5.287539 
1 1 1   10    4   21 o   98.804   1.7952   97.297   3.5214  100.316   5.3486   94.987   4.6785  100.152   2.6702   97.456   2.4003 2.695282 3.590498 
1 1 1   10    4   22 f  514.335   3.4985  2647.19   35.924  2655.45   49.400  2637.92   52.336  515.194   4.7943  513.476   5.0962 1.717590 6.996910 
1 1 1   10    4   23 o   47.209   2.4659   22.558   2.2934   24.192   3.0624   20.471   3.4607   49.180   3.1134   45.238   3.8249 3.942356 4.931859 
1 1 1   10    4   24 o  849.784   4.5458  7228.50   77.259  7210.46  108.920  7246.77  109.603  848.719   6.4168  850.850   6.4408 -2.131042 9.091670 
1 1 1   10    4   25 f  446.222   2.4616  1991.74   21.968  1986.19   30.957  1997.36   31.179  445.597   3.4736  446.848   3.4888 -1.251038 4.923180 
1 1 1   10    4   26 o  115.738   1.3874  133.393   3.1620  137.175   4.9550  130.795   4.1070  117.115   2.1154  114.361   1.7956 2.754128 2.774766 
1 1 1   10    4   27 o  148.623   1.7496  220.525   5.1639  224.240   7.8086  217.636   6.8842  149.732   2.6075  147.514   2.3334 2.218475 3.499148 
1 1 1   10    4   28 o  206.867   1.5123  426.682   6.2230  440.197   9.3598  415.974   8.3311  209.793   2.2307  203.942   2.0425 5.851410 3.024556 
1 1 1   10    4   29 o  206.061   1.5141  425.262   6.2242  433.952   8.5575  415.500   9.0696  208.300   2.0541  203.821   2.2249 4.479050 3.028131 
1 1 1   10    4   30 o  451.948   2.6244  2045.20   23.628  2026.05   34.913  2061.37   32.096  449.983   3.8793  453.912   3.5355 -3.928131 5.248708 
1 1 1   10    4   31 o  298.957   1.7962  893.551   10.711  887.789   14.601  900.266   15.762  297.917   2.4505  299.997   2.6270 -2.080048 3.592459 
1 1 1   10    4   32 o  167.441   1.4736  280.440   4.9345  281.377   6.9468  279.485   7.0106  167.724   2.0709  167.159   2.0970 0.5652313 2.947198 
1 1 1   10    4   33 o  240.729   1.6737  578.919   8.0511  597.939   11.691  561.761   11.104  244.484   2.3909  236.974   2.3428 7.509903 3.347458 
1 1 1   10    4   34 o  170.420   1.4625  290.996   4.9720  297.955   6.8408  283.203   7.2392  172.586   1.9818  168.255   2.1512 4.331345 2.924989 
1 1 1   10    4   35 o  210.762   1.5637  444.883   6.5841  458.503   9.1954  430.553   9.4316  214.079   2.1477  207.446   2.2733 6.633301 3.127335 
1 1 1   10    4   36 o  285.300   1.8414  814.552   10.507  815.820   14.832  813.275   14.886  285.523   2.5973  285.076   2.6109 0.4468689 3.682790 
1 1 1   10    4   37 o   67.429   1.6532   45.488   2.2251   45.675   3.2530   45.323   3.0504   67.558   2.4076   67.300   2.2663 0.2577438 3.306412 
1 1 1   10    4   38 o  148.846   1.2219  221.609   3.6356  220.343   5.0551  222.965   5.2325  148.407   1.7031  149.285   1.7525 -0.8782959 2.443763 
1 1 1   10    4   39 o  150.086   1.1930  225.360   3.5802  224.907   5.0096  225.833   5.1184  149.932   1.6706  150.240   1.7034 -0.3069763 2.385912 
1 1 1   10    4   40 o  201.404   1.4225  405.464   5.7137  412.604   8.4354  399.412   7.7666  203.034   2.0773  199.773   1.9438 3.260880 2.844979 
1 1 1   10    4   41 o  191.287   1.4031  366.029   5.3633  360.593   7.4118  372.004   7.7707  189.800   1.9525  192.774   2.0155 -2.973770 2.806170 
1 1 1   10    4   42 o  141.389   1.1733  200.010   3.3161  198.387   4.6039  201.759   4.7804  140.795   1.6349  141.984   1.6834 -1.188309 2.346690 
1 1 1   10    4   43 o   80.902   1.0541   65.557   1.6844   65.874   2.2174   65.124   2.5901   81.139   1.3664   80.666   1.6054 0.4725494 2.108223 
1 1 1   10    4   44 o  115.876   0.9867  134.351   2.2719  134.196   3.0438  134.546   3.4138  115.805   1.3142  115.947   1.4721 -0.1413956 1.973389 
1 1 1   10    4   45 o   25.921   1.9853   6.7458   0.9942   6.7574   1.2540   6.7261   1.6313   25.963   2.4151   25.880   3.1516 0.8269691E-01 3.970572 
1 1 1   10    4   46 o  134.858   1.0789  180.706   2.8206  176.696   3.5550  187.518   4.6342  132.871   1.3377  136.845   1.6932 -3.973953 2.157898 
1 1 1   10    4   47 o   60.064   1.0291   36.191   1.2238   36.648   1.6255   35.593   1.8595   60.508   1.3432   59.620   1.5595 0.8876762 2.058167 
1 1 1   10    4   48 o   99.317   0.8584   98.761   1.7044  100.359   2.3915   97.111   2.4297  100.135   1.1942   98.499   1.2334 1.636284 1.716732 
1 1 1   10    4   49 o   87.269   0.8286   75.983   1.4419   73.219   1.9512   79.308   2.1402   85.529   1.1407   89.010   1.2023 -3.480499 1.657267 
1 1 1   10    4   50 o  130.179   0.9246  169.617   2.4052  167.751   3.3255  171.664   3.4828  129.432   1.2846  130.926   1.3301 -1.494583 1.849150 
1 1 1   10    4   51 o   42.130   1.1334   17.724   0.9375   18.147   1.4819   17.442   1.2105   42.538   1.7419   41.722   1.4506 0.8162308 2.266844 
1 1 1   10    4   52 o   31.873   1.2389   10.209   0.7877   9.3433   1.1118   11.081   1.1162   30.511   1.8221   33.236   1.6792 -2.725641 2.477808 
1 1 1   10    4   53 o   44.667   0.9239   19.994   0.8253   20.179   1.1699   19.810   1.1644   44.873   1.3036   44.461   1.3095 0.4124794 1.847733 
1 1 1   10    4   54 o   62.915   0.7687   39.560   0.9660   41.712   1.4089   37.651   1.3271   64.526   1.0917   61.305   1.0824 3.220356 1.537347 
1 1 1   10    4   55 f   6.8674   2.1540  -0.2809   0.5878  -0.3352   0.8026  -0.2180   0.8633   6.6112   2.9552   7.1236   3.1347 -0.5123258 4.308088 
1 1 1   10    4   56 o   47.972   0.7997   23.082   0.7671   23.474   1.0813   22.684   1.0885   48.384   1.1174   47.560   1.1444 0.8234215 1.599434 
1 1 1   10    4   57 o   13.334   2.1205   2.0940   0.6023   0.5950   0.9633   3.0561   0.7718   9.3035   3.6122   17.364   2.2222 -8.060878 4.241023 
1 1 1   10    4   58 o   38.186   0.7869   14.559   0.5969   15.297   0.9069   13.995   0.7929   39.029   1.1618   37.343   1.0616 1.685585 1.573774 
1 1 1   10    4   59 o   15.592   1.5393   2.4697   0.4756   2.5400   0.7278   2.4173   0.6282   15.766   2.3082   15.417   2.0373 0.3490067 3.078690 
1 1 1   10    4   60 o   48.808   0.6121   23.973   0.5883   24.260   0.7700   23.569   0.9119   49.178   0.7829   48.439   0.9413 0.7392921 1.224284 
1 1 1   10    4   61 o   26.440   0.6553   7.0007   0.3458   7.5451   0.5083   6.5316   0.4718   27.393   0.9278   25.487   0.9255 1.905773 1.310521 
1 1 1   10    4   62 o   17.117   0.8651   2.9589   0.2957   3.0657   0.4336   2.8661   0.4042   17.402   1.2457   16.833   1.2007 0.5688362 1.730204 
1 1 1   10    4   63 f   24.021   0.5747   5.8030   0.2758   5.8906   0.4010   5.7245   0.3799   24.190   0.8288   23.853   0.7964 0.3374367 1.149432 
1 1 1   10    4   64 o   4.5891   1.4593  -0.1162   0.2664  -0.3681   0.4962  -0.0142   0.3157   4.7202   2.1909   4.4581   1.9283 0.2620845 2.918652 
1 1 1   10    4   65 o   15.106   0.6987   2.3175   0.2108   2.2744   0.3048   2.3569   0.2918   14.964   1.0184   15.247   0.9569 -0.2827873 1.397449 
1 1 1   10    4   66 o   18.042   0.5527   3.2818   0.1990   3.4464   0.2937   3.1422   0.2705   18.455   0.7957   17.629   0.7671 0.8259907 1.105305 
1 1 1   10    4   67 o   4.4426   1.3061   0.0687   0.1985   0.1891   0.2531  -0.1236   0.3200   4.8254   1.8562   4.0597   1.8380 0.7657042 2.612175 
1 1 1   10    4   68 o   10.617   0.7749   1.1703   0.1618   1.1689   0.2524   1.1713   0.2107   10.575   1.1934   10.659   0.9886 -0.8355522E-01 1.549703 
1 1 1   10    4   69 o   7.3645   1.0506   0.6070   0.1494   0.6206   0.2091   0.5927   0.2135   7.4692   1.4513   7.2597   1.5195 0.2095857 2.101243 
1 1 1   10    4   70 o   3.7493   1.0481   0.0460   0.1180   0.2450   0.2027  -0.0561   0.1452   4.7592   1.6907   2.7395   1.2392 2.019692 2.096224 
1 1 1   10    4   71 o   10.545   0.4947   1.1837   0.0896   1.0663   0.1754   1.2251   0.1042   10.097   0.8686   10.994   0.4737 -0.8966475 0.9893709 
1 1 1   10    4   72 o   4.6033   0.9510   0.2645   0.0937   0.1524   0.1815   0.3052   0.1093   3.9849   1.5635   5.2216   1.0833 -1.236675 1.902095 
1 1 1   10    4   73 o   15.951   0.2297   2.7606   0.0582   2.2580   0.1241   2.9024   0.0659   14.898   0.4165   17.004   0.1939 -2.106666 0.4594499 
1 1 1   10    4   74 o   2.3991   0.7752  -0.0389   0.0833  -0.1299   0.1428   0.0079   0.1025   2.3163   1.1065   2.4819   1.0861 -0.1656137 1.550455 
1 1 1   10    4   75 o   3.2896   0.9120   0.1087   0.0842   0.1060   0.1478   0.1100   0.1024   3.3731   1.3791   3.2061   1.1939 0.1670361 1.824063 
1 1 1   10    4   76 o   3.4914   0.7447   0.1562   0.0651  -0.0028   0.1276   0.2123   0.0758   2.6561   1.1830   4.3268   0.9048 -1.670753 1.489340 
1 1 1   10    4   77 o   2.8329   0.7481   0.0685   0.0513   0.1185   0.1011   0.0512   0.0595   3.2749   1.1911   2.3909   0.9054 0.8840415 1.496170 
1 1 1   10    4   78 o   2.7341   0.7273   0.0696   0.0567   0.0196   0.0890   0.1038   0.0736   2.4180   1.0343   3.0502   1.0229 -0.6321468 1.454671 
1 1 1   10    4   79 o   4.4815   0.6006   0.2769   0.0470   0.1087   0.0856   0.3498   0.0563   3.1327   1.0999   5.8304   0.4829 -2.697667 1.201272 
1 1 1   10    4   80 o   2.8794   0.7482   0.0843   0.0555   0.0882   0.0903   0.0819   0.0703   2.9622   1.1173   2.7965   0.9954 0.1656554 1.496395 
1 1 1   10    4   81 o   2.2103   0.6675   0.0093   0.0537  -0.0303   0.0814   0.0399   0.0716   2.0261   0.9207   2.3945   0.9667 -0.3684182 1.334979 
1 1 1   10    5    0 o  243.083   1.7575  591.133   12.080  591.133   12.080  591.133   12.080  243.083   2.4854  243.083   2.4854 0.000000 0.000000 
1 1 1   10    5    1 o  456.258   2.5598  2080.59   23.339  2037.83   32.240  2127.66   33.831  451.340   3.5716  461.176   3.6679 -9.835938 5.119538 
1 1 1   10    5    2 o  373.639   2.0613  1396.29   15.403  1387.64   21.626  1405.20   21.942  372.465   2.9032  374.814   2.9271 -2.349396 4.122615 
1 1 1   10    5    3 o  487.827   2.7171  2380.51   26.507  2360.58   37.219  2401.02   37.761  485.756   3.8311  489.898   3.8539 -4.142059 5.434147 
1 1 1   10    5    4 o   62.032   2.2322   38.466   2.7664   39.013   4.0167   37.972   3.8157   62.451   3.2159   61.613   3.0965 0.8384743 4.464304 
1 1 1   10    5    5 o  293.457   1.9083  861.075   11.196  870.294   16.098  852.440   15.581  294.976   2.7287  291.936   2.6685 3.039948 3.816658 
1 1 1   10    5    6 o  228.315   2.1287  521.438   9.6142  521.200   14.723  521.616   12.695  228.265   3.2249  228.365   2.7795 -0.9948730E-01 4.257424 
1 1 1   10    5    7 o   72.468   2.1192   52.281   3.0574   54.991   4.5910   50.122   4.0983   74.147   3.0959   70.789   2.8947 3.357796 4.238416 
1 1 1   10    5    8 o  303.553   1.8360  921.513   11.146  912.300   15.661  930.969   15.865  302.016   2.5928  305.091   2.6001 -3.074493 3.671922 
1 1 1   10    5    9 o  793.128   4.2717  6296.22   67.760  6279.48   95.579  6313.14   96.077  792.069   6.0335  794.187   6.0488 -2.117798 8.543467 
1 1 1   10    5   10 o  570.138   3.1205  3252.02   35.582  3241.08   50.181  3263.08   50.462  569.174   4.4082  571.101   4.4179 -1.927795 6.241019 
1 1 1   10    5   11 o  325.333   1.9264  1058.24   12.530  1071.32   18.000  1045.94   17.453  327.283   2.7500  323.384   2.6985 3.898621 3.852802 
1 1 1   10    5   12 o  435.357   2.5979  1895.32   22.449  1900.48   33.918  1891.29   29.947  435.877   3.8908  434.836   3.4435 1.040771 5.195797 
1 1 1   10    5   13 o  441.713   2.4854  1953.26   21.871  1971.42   29.722  1931.81   32.298  443.959   3.3474  439.467   3.6747 4.492767 4.970734 
1 1 1   10    5   14 o  149.586   1.9507  223.796   5.8012  223.855   7.7912  223.724   8.6907  149.609   2.6038  149.563   2.9054 0.4603577E-01 3.901424 
1 1 1   10    5   15 o  787.708   4.2353  6207.67   66.715  6266.68   95.251  6150.84   93.474  791.380   6.0180  784.036   5.9611 7.343994 8.470594 
1 1 1   10    5   16 o  390.761   2.4228  1527.36   18.884  1528.93   25.786  1525.55   27.732  390.980   3.2976  390.542   3.5505 0.4381104 4.845599 
1 1 1   10    5   17 o  268.608   1.6628  721.068   8.9292  739.908   12.846  703.458   12.420  272.000   2.3614  265.216   2.3415 6.784271 3.325500 
1 1 1   10    5   18 o   61.615   2.0167   38.026   2.4793   38.904   3.4147   37.046   3.6058   62.369   2.7375   60.861   2.9623 1.507950 4.033470 
1 1 1   10    5   19 o  325.801   1.9006  1061.00   12.376  1045.86   17.153  1077.44   17.875  323.379   2.6521  328.223   2.7230 -4.843933 3.801121 
1 1 1   10    5   20 o  153.351   1.3959  235.669   4.2434  239.005   5.6598  231.387   6.4127  154.593   1.8305  152.108   2.1079 2.485123 2.791825 
1 1 1   10    5   21 o  443.229   2.5284  1963.89   22.352  1950.14   30.447  1979.95   32.917  441.552   3.4478  444.905   3.6993 -3.353485 5.056871 
1 1 1   10    5   22 o  626.115   3.6830  3923.57   46.078  3897.42   66.475  3947.76   63.927  624.097   5.3257  628.132   5.0887 -4.034485 7.365942 
1 1 1   10    5   23 o  262.762   1.6974  690.695   8.8655  691.988   11.902  689.082   13.288  263.040   2.2623  262.483   2.5312 0.5571289 3.394868 
1 1 1   10    5   24 o  500.058   2.7373  2501.46   27.375  2493.69   38.470  2509.44   38.962  499.272   3.8526  500.844   3.8897 -1.572357 5.474675 
1 1 1   10    5   25 o  230.717   1.7252  527.288   7.5823  516.063   9.3408  548.973   12.983  227.157   2.0560  234.278   2.7709 -7.120239 3.450347 
1 1 1   10    5   26 o  444.045   2.5827  1972.50   22.937  1973.00   32.351  1971.99   32.525  444.102   3.6423  443.987   3.6628 0.1146851 5.165459 
1 1 1   10    5   27 o  286.284   1.8398  820.185   10.516  827.372   14.484  812.172   15.292  287.613   2.5179  284.956   2.6833 2.657776 3.679673 
1 1 1   10    5   28 o  278.883   1.7699  777.812   9.7765  777.151   12.953  778.687   14.903  278.749   2.3235  279.016   2.6706 -0.2672119 3.539883 
1 1 1   10    5   29 o  462.000   2.6870  2128.22   24.538  2088.62   32.187  2183.17   37.917  456.905   3.5223  467.096   4.0588 -10.19073 5.374032 
1 1 1   10    5   30 o  412.806   2.4145  1706.34   19.838  1719.20   26.825  1690.82   29.472  414.535   3.2356  411.077   3.5848 3.458099 4.829022 
1 1 1   10    5   31 o   97.131   1.4849   94.360   2.8692   94.313   3.8637   94.418   4.2843   97.105   1.9894   97.157   2.2048 -0.5179596E-01 2.969701 
1 1 1   10    5   32 o  155.676   1.3880  242.118   4.3032  239.372   5.8085  245.459   6.4067  154.700   1.8773  156.652   2.0449 -1.951691 2.775964 
1 1 1   10    5   33 o  187.864   1.5288  351.153   5.7182  372.270   8.5897  334.347   7.6628  192.907   2.2264  182.821   2.0957 10.08559 3.057586 
1 1 1   10    5   34 o  177.022   1.5206  313.804   5.2738  315.009   6.8120  312.000   8.3319  177.454   1.9194  176.589   2.3591 0.8650970 3.041297 
1 1 1   10    5   35 o  176.668   1.3723  312.395   4.8448  316.631   6.7433  307.875   6.9652  177.908   1.8952  175.428   1.9852 2.480530 2.744575 
1 1 1   10    5   36 o  148.840   1.2651  221.100   3.7530  215.709   5.0747  227.609   5.5756  146.844   1.7279  150.836   1.8482 -3.992081 2.530148 
1 1 1   10    5   37 o  195.927   1.3996  383.979   5.4835  394.361   7.8246  373.961   7.6868  198.529   1.9706  193.325   1.9880 5.204178 2.799242 
1 1 1   10    5   38 o  150.421   1.4523  225.521   4.2981  221.545   5.5739  231.354   6.7505  148.801   1.8730  152.041   2.2200 -3.240479 2.904509 
1 1 1   10    5   39 o  175.359   1.4692  307.233   5.1315  302.127   6.9232  313.460   7.6445  173.751   1.9923  176.968   2.1598 -3.216843 2.938390 
1 1 1   10    5   40 o  185.423   1.3941  344.154   5.1696  349.838   7.3133  338.479   7.3084  186.954   1.9559  183.891   1.9872 3.062866 2.788268 
1 1 1   10    5   41 o  102.010   1.2000  104.405   2.4298  106.398   3.2603  101.915   3.6442  103.114   1.5809  100.907   1.8057 2.206123 2.399988 
1 1 1   10    5   42 o   27.373   2.3795   7.3466   1.2798   5.6704   1.6857   9.6275   1.9664   23.766   3.5463   30.980   3.1736 -7.213537 4.759028 
1 1 1   10    5   43 o   37.542   1.5438   14.121   1.1532   16.077   1.6573   12.285   1.6057   40.067   2.0681   35.018   2.2927 5.048489 3.087675 
1 1 1   10    5   44 o  142.418   1.0319  202.947   2.9368  201.638   4.0671  204.374   4.2452  141.940   1.4327  142.895   1.4854 -0.9553070 2.063753 
1 1 1   10    5   45 f   73.681   0.8616   54.321   1.2670   54.275   1.7363   54.374   1.8531   73.648   1.1788   73.713   1.2570 -0.6445313E-01 1.723229 
1 1 1   10    5   46 o   16.065   2.6759   2.7069   0.8442   2.7503   1.1477   2.6557   1.2461   16.211   3.6309   15.919   3.9318 0.2913189 5.351865 
1 1 1   10    5   47 o   61.820   0.8749   38.287   1.0807   39.348   1.5095   37.171   1.5480   62.701   1.2037   60.939   1.2701 1.761986 1.749880 
1 1 1   10    5   48 o   24.508   1.5664   5.9961   0.7649   5.7046   1.0292   6.3557   1.1432   23.848   2.1578   25.168   2.2712 -1.320061 3.132817 
1 1 1   10    5   49 o   51.832   0.8537   26.826   0.8822   26.087   1.1940   27.715   1.3091   51.049   1.1695   52.614   1.2440 -1.565765 1.707437 
1 1 1   10    5   50 o   39.082   0.9807   15.287   0.7650   15.109   1.0463   15.492   1.1214   38.840   1.3469   39.325   1.4258 -0.4853745 1.961441 
1 1 1   10    5   51 o   59.043   0.8004   34.844   0.9419   34.178   1.2754   35.644   1.3972   58.426   1.0914   59.661   1.1709 -1.234707 1.600718 
1 1 1   10    5   52 o   24.081   1.3804   5.7905   0.6620   5.4730   0.8882   6.1873   0.9931   23.345   1.9024   24.816   2.0008 -1.471155 2.760895 
1 1 1   10    5   53 o   40.508   0.8427   16.369   0.6797   15.731   0.9117   17.168   1.0197   39.626   1.1504   41.391   1.2318 -1.765335 1.685461 
1 1 1   10    5   54 o   46.150   0.7578   21.381   0.6976   22.037   0.9612   20.651   1.0139   46.903   1.0247   45.397   1.1168 1.506451 1.515624 
1 1 1   10    5   55 f   75.751   0.6531   57.342   0.9819   56.430   1.3052   58.532   1.4905   75.066   0.8693   76.437   0.9750 -1.371086 1.306272 
1 1 1   10    5   56 o   80.381   0.6304   64.786   1.0127   66.854   1.4210   62.652   1.4435   81.689   0.8697   79.073   0.9128 2.616333 1.260807 
1 1 1   10    5   57 o   62.744   0.5828   39.426   0.7264   39.278   0.9719   39.615   1.0935   62.617   0.7760   62.871   0.8696 -0.2540131 1.165551 
1 1 1   10    5   58 o   22.372   0.8544   5.1096   0.3752   5.5650   0.4999   4.5220   0.5678   23.545   1.0616   21.200   1.3391 2.344896 1.708861 
1 1 1   10    5   59 o   37.833   0.5231   14.241   0.3897   13.759   0.5049   14.953   0.6131   37.053   0.6813   38.614   0.7939 -1.560623 1.046149 
1 1 1   10    5   60 o   28.876   0.6193   8.4576   0.3365   8.6294   0.4137   8.1212   0.5788   29.336   0.7050   28.416   1.0184 0.9193249 1.238658 
1 1 1   10    5   61 o   20.149   0.6440   4.0930   0.2543   4.1318   0.3293   4.0357   0.4002   20.279   0.8120   20.018   0.9997 0.2613640 1.287914 
1 1 1   10    5   62 o   8.1820   1.2873   0.7156   0.2054   0.6618   0.2932   0.7675   0.2878   7.8632   1.8858   8.5009   1.7528 -0.6377392 2.574575 
1 1 1   10    5   63 o   25.811   0.3525   6.6774   0.1819   6.7821   0.2610   6.5785   0.2537   26.007   0.5017   25.615   0.4952 0.3923969 0.7049316 
1 1 1   10    5   64 o   21.588   0.3772   4.6765   0.1628   4.7515   0.2339   4.6060   0.2268   21.755   0.5376   21.421   0.5294 0.3345222 0.7544775 
1 1 1   10    5   65 o   8.6933   0.8460   0.7720   0.1469   0.8136   0.2136   0.7345   0.2024   8.9152   1.1981   8.4714   1.1947 0.4438229 1.691953 
1 1 1   10    5   66 o   10.492   0.6038   1.1269   0.1254   1.2801   0.1750   0.9649   0.1799   11.246   0.7779   9.7393   0.9237 1.506258 1.207629 
1 1 1   10    5   67 o   4.9093   1.1033   0.2559   0.1215   0.2477   0.1680   0.2648   0.1759   4.8362   1.5426   4.9823   1.5777 -0.1460247 2.206536 
1 1 1   10    5   68 f   17.685   0.2472   3.1951   0.0817   3.3009   0.1001   2.9841   0.1413   18.145   0.2758   17.225   0.4103 0.9196186 0.4943315 
1 1 1   10    5   69 o   8.0101   0.5959   0.6743   0.0934   0.7891   0.1282   0.5443   0.1364   8.7814   0.7299   7.2388   0.9421 1.542586 1.191730 
1 1 1   10    5   70 o   5.1148   0.8581   0.2952   0.0876   0.3641   0.1225   0.2230   0.1254   5.7683   1.1012   4.4613   1.3164 1.306959 1.716262 
1 1 1   10    5   71 o   7.9490   0.5767   0.6556   0.0844   0.6676   0.1527   0.6504   0.1013   7.9370   0.9620   7.9611   0.6365 -0.2406979E-01 1.153469 
1 1 1   10    5   72 o   9.9347   0.4078   0.9853   0.0773   1.1096   0.1339   0.9232   0.0946   10.357   0.6464   9.5122   0.4973 0.8449602 0.8155688 
1 1 1   10    5   73 o   5.2821   0.8416   0.3361   0.0730   0.3094   0.1646   0.3426   0.0815   4.8693   1.5234   5.6948   0.7156 -0.8254604 1.683101 
1 1 1   10    5   74 o   6.4242   0.6848   0.4717   0.0682   0.4485   0.1460   0.4782   0.0772   6.0688   1.2457   6.7795   0.5691 -0.7107491 1.369535 
1 1 1   10    5   75 o   2.8069   0.8130   0.0602   0.0697   0.0368   0.1272   0.0702   0.0833   2.8558   1.2296   2.7579   1.0639 0.9790683E-01 1.625921 
1 1 1   10    5   76 o   3.6649   0.7730   0.1628   0.0697   0.0447   0.1104   0.2412   0.0900   2.7731   1.1675   4.5566   1.0136 -1.783482 1.546072 
1 1 1   10    5   77 o   3.4566   0.6997   0.1488   0.0492   0.0846   0.1049   0.1669   0.0558   3.0122   1.1868   3.9010   0.7415 -0.8887787 1.399348 
1 1 1   10    5   78 o   3.0754   0.8101   0.0986   0.0668   0.1066   0.0953   0.0908   0.0936   3.1486   1.1550   3.0021   1.1362 0.1465366 1.620216 
1 1 1   10    5   79 o   3.9875   0.7718   0.1891   0.0630   0.1867   0.0964   0.1908   0.0832   3.9387   1.1519   4.0363   1.0274 -0.9761119E-01 1.543548 
1 1 1   10    5   80 o   4.2554   0.6567   0.2068   0.0543   0.1935   0.0769   0.2200   0.0768   4.1015   0.9545   4.4093   0.9023 -0.3077106 1.313470 
1 1 1   10    6    0 o  460.606   2.4577  2122.29   32.015  2122.29   32.015  2122.29   32.015  460.606   3.4757  460.606   3.4757 0.000000 0.000000 
1 1 1   10    6    1 o  548.553   2.7596  3010.21   30.275  3023.84   43.033  2996.86   42.600  549.782   3.9137  547.325   3.8917 2.456665 5.519263 
1 1 1   10    6    2 o  280.533   1.6754  786.737   9.3968  800.751   13.504  773.581   13.084  282.954   2.3863  278.113   2.3522 4.841156 3.350739 
1 1 1   10    6    3 o  120.007   1.4336  144.032   3.4409  143.721   4.8541  144.347   4.8784  119.877   2.0246  120.138   2.0303 -0.2610245 2.867267 
1 1 1   10    6    4 o  163.067   1.4311  265.878   4.6453  266.526   6.9161  265.346   6.2701  163.247   2.1183  162.887   1.9247 0.3599396 2.862102 
1 1 1   10    6    5 o  459.737   2.4571  2114.22   22.592  2117.33   31.988  2111.14   31.912  460.074   3.4764  459.401   3.4732 0.6730957 4.914129 
1 1 1   10    6    6 o  532.267   2.7985  2834.03   29.789  2820.69   41.887  2847.68   42.374  531.001   3.9442  533.534   3.9711 -2.533081 5.596943 
1 1 1   10    6    7 o  360.053   2.0549  1296.61   14.780  1296.02   20.418  1297.26   21.423  359.969   2.8361  360.137   2.9742 -0.1675720 4.109704 
1 1 1   10    6    8 o  307.400   1.8615  945.023   11.443  939.797   16.067  950.402   16.302  306.537   2.6208  308.262   2.6442 -1.724274 3.722927 
1 1 1   10    6    9 o  796.687   4.2904  6351.97   68.362  6333.26   96.406  6370.89   96.953  795.508   6.0594  797.866   6.0758 -2.358398 8.580873 
1 1 1   10    6   10 o  265.033   1.6452  702.289   8.6969  705.350   12.795  699.659   11.857  265.569   2.4090  264.497   2.2415 1.071320 3.290465 
1 1 1   10    6   11 o  368.010   2.6464  1354.22   19.420  1360.42   28.620  1348.94   26.439  368.786   3.8803  367.234   3.5997 1.552155 5.292872 
1 1 1   10    6   12 o  798.213   4.1984  6371.27   66.871  6435.70   98.174  6315.50   91.336  801.960   6.1209  794.467   5.7483 7.493103 8.396892 
1 1 1   10    6   13 o  423.711   2.3318  1794.40   19.720  1776.87   26.974  1814.51   28.901  421.492   3.1999  425.929   3.3926 -4.436859 4.663599 
1 1 1   10    6   14 o  177.641   1.6012  315.573   5.6785  315.879   8.2837  315.301   7.7994  177.722   2.3305  177.560   2.1963 0.1619110 3.202321 
1 1 1   10    6   15 o  360.978   2.1389  1303.81   15.435  1328.88   21.642  1277.85   22.020  364.512   2.9686  357.443   3.0802 7.068939 4.277858 
1 1 1   10    6   16 f  360.424   2.0322  1299.34   14.627  1297.14   21.267  1301.31   20.150  360.133   2.9526  360.715   2.7931 -0.5814514 4.064410 
1 1 1   10    6   17 o  680.318   3.5014  4629.85   47.638  4601.45   66.902  4659.05   67.849  678.203   4.9323  682.432   4.9711 -4.228943 7.002789 
1 1 1   10    6   18 o  135.506   2.1456  182.805   5.6060  180.527   7.0263  186.796   9.2993  134.352   2.6149  136.660   3.4024 -2.307404 4.291110 
1 1 1   10    6   19 o  428.485   2.3394  1836.08   20.020  1830.95   27.580  1841.80   29.107  427.854   3.2231  429.115   3.3915 -1.261017 4.678761 
1 1 1   10    6   20 o  432.401   2.2511  1870.38   19.451  1877.22   26.980  1862.98   28.067  433.226   3.1139  431.575   3.2517 1.651001 4.502194 
1 1 1   10    6   21 o  555.328   3.0473  3083.75   33.637  3072.27   45.094  3098.15   50.504  554.177   4.0686  556.480   4.5378 -2.303223 6.094691 
1 1 1   10    6   22 o  564.178   2.9268  3184.09   33.023  3166.71   46.370  3201.99   47.040  562.616   4.1209  565.739   4.1574 -3.122986 5.853687 
1 1 1   10    6   23 o  206.903   1.5066  427.552   6.1949  423.033   8.2862  433.280   9.3281  205.667   2.0145  208.140   2.2408 -2.473267 3.013189 
1 1 1   10    6   24 o   70.247   1.7637   49.420   2.4745   51.206   3.4541   47.537   3.5468   71.553   2.4137   68.941   2.5724 2.611969 3.527441 
1 1 1   10    6   25 o  333.367   2.0931  1111.83   13.945  1105.79   20.095  1117.44   19.367  332.492   3.0219  334.242   2.8971 -1.750031 4.186268 
1 1 1   10    6   26 o  331.043   1.8187  1095.72   12.037  1082.10   16.765  1110.21   17.293  328.921   2.5485  333.164   2.5953 -4.243164 3.637333 
1 1 1   10    6   27 o  408.319   2.2824  1669.10   18.577  1651.69   27.341  1684.03   25.319  406.333   3.3643  410.304   3.0854 -3.970581 4.564869 
1 1 1   10    6   28 o  180.372   1.2575  325.400   4.5360  329.303   6.4078  321.479   6.4219  181.456   1.7657  179.287   1.7909 2.168869 2.514955 
1 1 1   10    6   29 o  169.962   1.6531  288.307   5.4244  286.537   6.8212  291.353   8.9467  169.259   2.0150  170.665   2.6211 -1.406021 3.306138 
1 1 1   10    6   30 o  239.553   1.4130  573.961   6.7698  577.488   9.5914  570.460   9.5565  240.286   1.9958  238.819   2.0008 1.466736 2.826027 
1 1 1   10    6   31 o  189.931   1.3582  360.971   5.1545  364.818   7.1611  356.836   7.4250  190.982   1.8748  188.880   1.9655 2.102676 2.716301 
1 1 1   10    6   32 o  147.926   1.0914  218.901   3.2274  220.414   4.5076  217.309   4.6231  148.451   1.5182  147.401   1.5682 1.049942 2.182709 
1 1 1   10    6   33 o  262.881   1.6247  691.314   8.5414  685.076   11.987  697.747   12.174  261.677   2.2904  264.085   2.3049 -2.408112 3.249416 
1 1 1   10    6   34 o   85.587   1.0437   73.099   1.7489   72.456   2.2493   74.082   2.7813   85.114   1.3214   86.060   1.6159 -0.9459381 2.087367 
1 1 1   10    6   35 o   64.393   1.8045   42.221   2.2572   44.978   2.9238   38.153   3.5510   67.047   2.1804   61.739   2.8758 5.308369 3.608966 
1 1 1   10    6   36 o  164.334   1.2982  270.160   4.2656  278.552   6.0636  261.939   6.0019  166.861   1.8170  161.807   1.8547 5.054047 2.596367 
1 1 1   10    6   37 o  230.025   1.5416  528.821   7.0817  517.521   9.7121  541.649   10.348  227.408   2.1354  232.641   2.2241 -5.233521 3.083236 
1 1 1   10    6   38 f  137.584   1.3266  189.459   3.5277  189.585   4.4504  189.247   5.7865  137.657   1.6165  137.511   2.1040 0.1454315 2.653267 
1 1 1   10    6   39 o  116.195   1.0742  134.885   2.4914  132.141   3.4020  138.059   3.6586  114.924   1.4801  117.466   1.5573 -2.542007 2.148480 
1 1 1   10    6   40 o  152.251   1.1349  231.803   3.4518  228.822   4.7555  235.123   5.0182  151.219   1.5724  153.282   1.6369 -2.063416 2.269788 
1 1 1   10    6   41 o   67.556   1.4162   45.253   1.8075   47.022   3.1473   44.383   2.2078   68.519   2.2967   66.593   1.6577 1.925934 2.832432 
1 1 1   10    6   42 o   88.576   0.9616   78.352   1.6962   76.915   2.2860   80.112   2.5303   87.676   1.3036   89.476   1.4139 -1.799149 1.923200 
1 1 1   10    6   43 o   56.447   1.0889   31.890   1.2292   31.648   1.7320   32.135   1.7449   56.231   1.5401   56.662   1.5397 -0.4305840 2.177745 
1 1 1   10    6   44 o   78.219   0.9131   61.218   1.4282   60.660   2.0012   61.797   2.0389   77.856   1.2852   78.582   1.2973 -0.7257996 1.826135 
1 1 1   10    6   45 o   57.388   1.0505   32.960   1.2046   34.940   1.7199   31.054   1.6877   59.080   1.4556   55.696   1.5151 3.384735 2.101004 
1 1 1   10    6   46 o   28.599   1.5674   8.2481   0.8911   8.8129   1.2241   7.6114   1.2997   29.652   2.0641   27.546   2.3592 2.105276 3.134706 
1 1 1   10    6   47 o   89.877   0.8470   80.871   1.5221   82.172   2.1409   79.541   2.1645   90.609   1.1814   89.145   1.2140 1.464569 1.693983 
1 1 1   10    6   48 o   47.794   1.0201   22.876   0.9742   21.589   1.3677   24.201   1.3879   46.428   1.4729   49.160   1.4116 -2.731812 2.040121 
1 1 1   10    6   49 o   62.029   0.8470   38.521   1.0508   38.624   1.4867   38.419   1.4853   62.112   1.1968   61.946   1.1989 0.1654663 1.694035 
1 1 1   10    6   50 o   43.529   0.9867   18.989   0.8588   19.387   1.2088   18.585   1.2202   43.990   1.3739   43.068   1.4166 0.9219780 1.973450 
1 1 1   10    6   51 o   78.682   0.7151   61.961   1.1244   61.543   1.5574   62.415   1.6249   78.406   0.9932   78.957   1.0290 -0.5503693 1.430127 
1 1 1   10    6   52 o   36.809   0.8903   13.579   0.6522   13.605   0.8803   13.547   0.9711   36.852   1.1944   36.766   1.3206 0.8565903E-01 1.780641 
1 1 1   10    6   53 o   29.384   1.0109   8.7079   0.5851   8.9498   0.7701   8.3774   0.9001   29.878   1.2887   28.890   1.5578 0.9882946 2.021746 
1 1 1   10    6   54 o   40.572   0.7533   16.497   0.6057   16.518   0.8043   16.469   0.9204   40.608   0.9904   40.536   1.1353 0.7152176E-01 1.506565 
1 1 1   10    6   55 o   48.246   0.6281   23.333   0.6042   23.544   0.8256   23.088   0.8867   48.485   0.8514   48.006   0.9236 0.4782333 1.256121 
1 1 1   10    6   56 o   18.933   1.1718   3.6108   0.4398   3.6093   0.5847   3.6128   0.6675   18.937   1.5437   18.928   1.7633 0.9136200E-02 2.343511 
1 1 1   10    6   57 o   23.008   0.8633   5.3801   0.3791   5.5354   0.4741   5.1048   0.6311   23.490   1.0091   22.525   1.4009 0.9650841 1.726500 
1 1 1   10    6   58 o   19.929   0.8523   3.8935   0.3286   3.6222   0.4094   4.3853   0.5511   18.988   1.0780   20.869   1.3204 -1.880653 1.704597 
1 1 1   10    6   59 o   46.641   0.4870   21.793   0.4397   21.757   0.5556   21.855   0.7192   46.602   0.5961   46.680   0.7703 -0.7777786E-01 0.9740193 
1 1 1   10    6   60 o   10.205   1.2351   1.0864   0.2435   1.1553   0.3283   1.0022   0.3630   10.670   1.5385   9.7386   1.9326 0.9319324 2.470187 
1 1 1   10    6   61 o   8.9225   1.2370   0.8426   0.2146   0.9423   0.2907   0.7233   0.3181   9.6222   1.5103   8.2228   1.9595 1.399419 2.473991 
1 1 1   10    6   62 o   22.859   0.4182   5.2405   0.1912   5.1634   0.2669   5.3217   0.2739   22.687   0.5882   23.031   0.5947 -0.3442059 0.8364303 
1 1 1   10    6   63 o   16.674   0.4937   2.8009   0.1644   2.9667   0.2312   2.6315   0.2337   17.177   0.6730   16.171   0.7226 1.006010 0.9874734 
1 1 1   10    6   64 o   4.2407   1.2131   0.0898   0.1601   0.0490   0.2309   0.1278   0.2223   4.0800   1.7015   4.4013   1.7296 -0.3213239 2.426212 
1 1 1   10    6   65 o   12.521   0.5495   1.5864   0.1369   1.3787   0.1911   1.8051   0.1961   11.671   0.8187   13.371   0.7333 -1.699339 1.099090 
1 1 1   10    6   66 o   14.169   0.4199   2.0188   0.1187   1.9590   0.1618   2.0886   0.1748   13.944   0.5803   14.393   0.6071 -0.4485807 0.8398232 
1 1 1   10    6   67 o   5.0084   1.0499   0.2722   0.1166   0.3534   0.1616   0.1841   0.1683   5.6653   1.4261   4.3514   1.5411 1.313844 2.099720 
1 1 1   10    6   68 o   15.432   0.2465   2.3800   0.0706   2.3594   0.0850   2.4258   0.1266   15.338   0.2772   15.527   0.4076 -0.1884117 0.4929394 
1 1 1   10    6   69 o   8.1066   0.5677   0.6790   0.0917   0.7009   0.1257   0.6542   0.1340   8.2585   0.7610   7.9548   0.8425 0.3036742 1.135328 
1 1 1   10    6   70 o   6.5059   0.7948   0.4589   0.0943   0.4651   0.1647   0.4559   0.1150   6.4040   1.3301   6.6079   0.8705 -0.2038736 1.589643 
1 1 1   10    6   71 o   8.4038   0.5125   0.7109   0.0808   0.7944   0.1445   0.6728   0.0975   8.7067   0.8296   8.1010   0.6020 0.6057577 1.024974 
1 1 1   10    6   72 o   5.0552   0.7027   0.2844   0.0693   0.3695   0.1001   0.2061   0.0961   5.8858   0.8504   4.2245   1.1189 1.661259 1.405426 
1 1 1   10    6   73 o   3.1750   0.8823   0.0778   0.0756   0.1675   0.1420   0.0423   0.0894   3.7645   1.4053   2.5855   1.0672 1.179040 1.764588 
1 1 1   10    6   74 o   3.8054   0.8862   0.1565   0.0658   0.2126   0.1534   0.1438   0.0728   4.0894   1.4688   3.5213   0.9920 0.5681131 1.772434 
1 1 1   10    6   75 o   7.8836   0.5325   0.7457   0.0718   0.4654   0.1233   0.8896   0.0883   6.4651   0.9533   9.3021   0.4748 -2.837020 1.064948 
1 1 1   10    6   76 o   4.8890   0.7394   0.3015   0.0681   0.2003   0.1170   0.3533   0.0837   4.0209   1.2879   5.7571   0.7268 -1.736211 1.478837 
1 1 1   10    6   77 o   3.7357   0.7515   0.1708   0.0599   0.1228   0.1000   0.1976   0.0748   3.3094   1.1864   4.1621   0.9226 -0.8527324 1.502903 
1 1 1   10    6   78 o   3.0724   0.7913   0.1002   0.0637   0.1197   0.0895   0.0802   0.0907   3.2530   1.1268   2.8918   1.1113 0.3611808 1.582604 
1 1 1   10    6   79 o   2.5603   0.7243   0.0426   0.0583  -0.0001   0.0818   0.0867   0.0831   2.2105   0.9689   2.9102   1.0771 -0.6996541 1.448699 
1 1 1   10    6   80 o   5.4547   0.4399   0.3167   0.0468   0.2849   0.0722   0.3397   0.0615   5.1828   0.6969   5.7265   0.5372 -0.5436344 0.8798991 
1 1 1   10    7    0 o  1304.30   6.3454 17029.92  234.063 17029.92  234.063 17029.92  234.063  1304.30   8.9737  1304.30   8.9737 0.000000 0.000000 
1 1 1   10    7    1 o  413.285   2.1462  1708.40   17.740  1709.74   25.102  1707.07   25.074  413.447   3.0356  413.124   3.0347 0.3234253 4.292363 
1 1 1   10    7    2 o  377.264   1.9916  1422.45   15.017  1395.16   20.796  1452.20   21.709  373.486   2.7840  381.043   2.8486 -7.556458 3.983151 
1 1 1   10    7    3 o  163.223   1.3184  266.046   4.3004  256.529   5.9388  276.537   6.2353  160.159   1.8540  166.288   1.8748 -6.128372 2.636763 
1 1 1   10    7    4 o  511.491   2.6454  2617.58   27.049  2636.85   37.757  2597.27   38.770  513.428   3.6770  509.554   3.8043 3.873871 5.290820 
1 1 1   10    7    5 o  178.169   1.7222  318.139   6.0729  312.804   9.2412  322.194   8.0570  176.850   2.6127  179.488   2.2444 -2.638031 3.444371 
1 1 1   10    7    6 o  196.821   1.4189  387.363   5.5850  383.441   7.8364  391.411   7.9618  195.809   2.0010  197.833   2.0122 -2.024399 2.837828 
1 1 1   10    7    7 o  326.194   1.8538  1064.09   12.093  1070.66   17.218  1057.70   16.989  327.188   2.6313  325.201   2.6121 1.987091 3.707659 
1 1 1   10    7    8 o  352.291   2.2172  1240.95   15.592  1235.56   21.373  1247.10   22.796  351.474   3.0405  353.108   3.2279 -1.633850 4.434416 
1 1 1   10    7    9 o  619.722   3.3802  3842.04   41.894  3855.93   59.479  3828.36   59.019  620.833   4.7903  618.611   4.7703 2.222595 6.760339 
1 1 1   10    7   10 o  486.020   2.6426  2361.25   25.638  2385.95   37.521  2339.61   35.114  488.399   3.8412  483.640   3.6302 4.759338 5.285224 
1 1 1   10    7   11 o  467.683   2.5543  2185.60   23.831  2216.82   35.092  2158.88   32.466  470.776   3.7270  464.590   3.4940 6.186340 5.108674 
1 1 1   10    7   12 o  531.940   2.7926  2830.31   29.709  2834.73   42.066  2825.91   41.965  532.354   3.9510  531.525   3.9476 0.8288574 5.585121 
1 1 1   10    7   13 o  966.174   4.7174  9341.62   91.157  9347.33  128.994  9335.93  128.836  966.469   6.6735  965.880   6.6694 0.5890503 9.434798 
1 1 1   10    7   14 o  321.876   1.7421  1035.42   11.208  1056.81   16.180  1015.68   15.541  325.070   2.4887  318.681   2.4384 6.388733 3.484155 
1 1 1   10    7   15 o  369.398   2.1818  1364.89   16.099  1367.24   22.222  1362.29   23.354  369.735   3.0051  369.061   3.1639 0.6733093 4.363646 
1 1 1   10    7   16 o  138.064   1.9747  190.711   5.4505  195.642   7.6801  185.708   7.7366  139.863   2.7456  136.265   2.8388 3.597748 3.949301 
1 1 1   10    7   17 o  440.165   2.3412  1937.56   20.608  1920.38   28.885  1955.38   29.409  438.178   3.2960  442.152   3.3257 -3.973816 4.682300 
1 1 1   10    7   18 o  386.509   2.1506  1491.80   16.566  1521.42   24.585  1467.16   22.419  390.016   3.1518  383.003   2.9268 7.012878 4.301135 
1 1 1   10    7   19 o  407.414   2.1830  1660.20   17.788  1656.91   25.143  1663.50   25.169  407.009   3.0887  407.818   3.0858 -0.8088684 4.366018 
1 1 1   10    7   20 o  533.644   2.7818  2848.79   29.689  2851.84   42.073  2845.77   41.901  533.928   3.9399  533.359   3.9280 0.5680542 5.563511 
1 1 1   10    7   21 o  826.282   4.3292  6835.79   71.519  6923.30  100.272  6745.17  102.036  831.678   6.0283  820.886   6.2150 10.79254 8.658319 
1 1 1   10    7   22 o  332.836   2.3302  1105.67   15.284  1122.28   23.820  1094.05   19.927  334.948   3.5558  330.725   3.0126 4.222900 4.660406 
1 1 1   10    7   23 o  176.810   1.4007  312.683   4.9494  313.461   6.8730  311.846   7.1333  177.039   1.9411  176.582   2.0198 0.4573364 2.801350 
1 1 1   10    7   24 o  175.683   1.5005  308.730   5.2709  310.846   7.3832  306.530   7.5273  176.297   2.0940  175.068   2.1498 1.228821 3.001055 
1 1 1   10    7   25 o  292.440   1.8332  855.217   10.719  848.430   14.960  862.377   15.366  291.249   2.5683  293.632   2.6166 -2.382904 3.666426 
1 1 1   10    7   26 o  242.121   1.4861  586.387   7.1939  589.309   10.054  583.322   10.298  242.739   2.0710  241.502   2.1320 1.237183 2.972283 
1 1 1   10    7   27 o  330.523   1.8748  1092.47   12.256  1090.82   16.170  1094.68   18.789  330.238   2.4483  330.808   2.8399 -0.5705261 3.749567 
1 1 1   10    7   28 o   50.736   2.1529   25.719   2.1830   24.458   3.0308   27.079   3.1470   49.445   3.0649   52.027   3.0244 -2.581409 4.305838 
1 1 1   10    7   29 o  259.363   1.6721  673.338   8.6362  677.883   11.702  667.902   12.798  260.329   2.2476  258.398   2.4764 1.930634 3.344294 
1 1 1   10    7   30 o  154.532   1.1687  238.790   3.6112  245.668   5.1442  232.107   5.0707  156.726   1.6411  152.339   1.6643 4.387360 2.337342 
1 1 1   10    7   31 o  146.970   1.1697  216.636   3.4250  224.114   4.6942  208.122   5.0086  149.691   1.5680  144.249   1.7361 5.442429 2.339329 
1 1 1   10    7   32 o   93.078   1.1629   86.585   2.1634   88.605   3.1269   84.730   2.9963   94.118   1.6611   92.038   1.6278 2.080452 2.325725 
1 1 1   10    7   33 o  260.895   1.5275  680.593   7.9644  671.683   11.018  690.341   11.525  259.110   2.1262  262.680   2.1938 -3.570343 3.055086 
1 1 1   10    7   34 o  232.912   1.3875  542.405   6.4583  535.412   8.9335  550.062   9.3474  231.341   1.9308  234.482   1.9932 -3.140472 2.775044 
1 1 1   10    7   35 o   31.723   1.6570   10.162   1.0335   12.439   1.4728   7.9522   1.4506   35.259   2.0885   28.187   2.5731 7.072163 3.314049 
1 1 1   10    7   36 o   49.986   1.5285   24.954   1.2968   24.910   1.4827   25.100   2.6756   49.901   1.4856   50.072   2.6717 -0.1712227 3.056991 
1 1 1   10    7   37 o  356.286   2.2017  1271.53   15.687  1267.65   22.019  1275.54   22.356  355.737   3.0948  356.835   3.1325 -1.098358 4.403476 
1 1 1   10    7   38 o  142.050   1.3265  201.904   3.7657  201.166   5.2206  202.705   5.4371  141.781   1.8411  142.319   1.9102 -0.5374146 2.652983 
1 1 1   10    7   39 o  100.248   1.1224  100.492   2.2489  105.724   3.2235   95.530   3.1392  102.789   1.5680   97.707   1.6064 5.082527 2.244825 
1 1 1   10    7   40 o  113.149   1.0905  128.192   2.4664  124.548   3.5133  131.733   3.4631  111.561   1.5746  114.737   1.5092 -3.176224 2.181046 
1 1 1   10    7   41 o   75.748   1.0517   57.415   1.5931   56.264   2.2448   58.583   2.2611   74.983   1.4969   76.512   1.4776 -1.529861 2.103344 
1 1 1   10    7   42 o   95.038   0.9642   90.377   1.8326   89.608   2.5776   91.163   2.6061   94.629   1.3619   95.447   1.3652 -0.8173370 1.928387 
1 1 1   10    7   43 o  130.723   1.0209  171.037   2.6690  172.591   3.7786  169.489   3.7704  131.317   1.4387  130.130   1.4487 1.186371 2.041731 
1 1 1   10    7   44 o  136.471   1.0223  186.389   2.7894  185.199   3.8897  187.649   4.0024  136.024   1.4298  136.918   1.4616 -0.8936920 2.044661 
1 1 1   10    7   45 o  107.770   0.9155  116.260   1.9730  117.225   2.7757  115.273   2.8050  108.224   1.2824  107.317   1.3069 0.9065857 1.830944 
1 1 1   10    7   46 o   72.205   0.9701   52.506   1.3919   48.560   2.0371   55.961   1.9062   69.640   1.4626   74.770   1.2747 -5.130081 1.940114 
1 1 1   10    7   47 o   11.202   2.7776   1.0731   0.7800   0.7036   1.0695   1.4929   1.1400   10.039   3.8284   12.364   4.0253 -2.325047 5.555153 
1 1 1   10    7   48 o  107.082   0.8367  114.643   1.7897  112.029   2.4594  117.584   2.6093  105.788   1.1624  108.375   1.2038 -2.586861 1.673427 
1 1 1   10    7   49 o   52.139   0.8105   27.221   0.8446   27.095   1.2148   27.339   1.1752   52.021   1.1676   52.257   1.1244 -0.2360840 1.621017 
1 1 1   10    7   50 o   79.365   0.7090   63.004   1.1248   64.553   1.6235   61.574   1.5599   80.301   1.0109   78.428   0.9945 1.873055 1.418065 
1 1 1   10    7   51 o   46.314   0.7537   21.471   0.6905   21.427   0.9111   21.531   1.0583   46.263   0.9847   46.366   1.1413 -0.1028252 1.507395 
1 1 1   10    7   52 o   41.548   0.7562   17.316   0.6200   17.453   0.8145   17.129   0.9558   41.748   0.9755   41.348   1.1558 0.4001350 1.512461 
1 1 1   10    7   53 o   62.139   0.6190   38.592   0.7635   38.110   1.0162   39.217   1.1570   61.698   0.8235   62.579   0.9244 -0.8803558 1.238016 
1 1 1   10    7   54 o   45.513   0.6433   20.625   0.5723   20.185   0.7315   21.317   0.9187   44.900   0.8146   46.126   0.9959 -1.226688 1.286625 
1 1 1   10    7   55 o   53.473   0.6139   28.645   0.6564   28.560   0.9178   28.734   0.9390   53.393   0.8595   53.554   0.8767 -0.1609192 1.227730 
1 1 1   10    7   56 o   50.981   0.5498   26.114   0.5540   26.564   0.7333   25.515   0.8457   51.502   0.7119   50.460   0.8380 1.041473 1.099564 
1 1 1   10    7   57 o   14.342   1.2155   2.0324   0.3394   1.8927   0.4272   2.2715   0.5590   13.701   1.5590   14.982   1.8654 -1.281710 2.431047 
1 1 1   10    7   58 o   15.416   1.0919   2.2211   0.3223   1.8012   0.3924   3.0914   0.5649   13.355   1.4691   17.478   1.6159 -4.123356 2.183867 
1 1 1   10    7   59 o   10.550   1.4072   1.1725   0.2775   1.2092   0.3468   1.1072   0.4629   10.921   1.5877   10.179   2.3238 0.7420645 2.814415 
1 1 1   10    7   60 o   5.5595   1.5690   0.1563   0.2523   0.0978   0.3108   0.2693   0.4318   4.8962   2.0003   6.2227   2.4179 -1.326442 3.138098 
1 1 1   10    7   61 o   17.158   0.5985   2.9648   0.2051   3.0696   0.2872   2.8556   0.2931   17.470   0.8220   16.845   0.8701 0.6256886 1.196944 
1 1 1   10    7   62 o   7.6790   1.2134   0.6309   0.1821   0.5452   0.2558   0.7190   0.2594   7.1271   1.7943   8.2308   1.6341 -1.103708 2.426859 
1 1 1   10    7   63 o   9.0201   0.8959   0.8306   0.1613   0.9069   0.2314   0.7586   0.2248   9.4282   1.2273   8.6120   1.3053 0.8161840 1.791726 
1 1 1   10    7   64 o   23.818   0.3004   5.6940   0.1423   5.7348   0.1920   5.6441   0.2122   23.916   0.4013   23.719   0.4472 0.1972046 0.6008672 
1 1 1   10    7   65 o   7.9453   0.8746   0.6605   0.1352   0.5861   0.1910   0.7352   0.1913   7.4222   1.3356   8.4684   1.1294 -1.046260 1.749125 
1 1 1   10    7   66 o   17.887   0.2935   3.2018   0.1015   3.2591   0.1671   3.1683   0.1278   18.003   0.4640   17.770   0.3595 0.2329025 0.5869920 
1 1 1   10    7   67 o   14.784   0.3212   2.2009   0.0949   2.2135   0.1324   2.1875   0.1361   14.829   0.4465   14.738   0.4617 0.9061146E-01 0.6423044 
1 1 1   10    7   68 o   7.2746   0.6749   0.5522   0.0971   0.4600   0.1367   0.6461   0.1380   6.6364   1.0302   7.9129   0.8723 -1.276456 1.349852 
1 1 1   10    7   69 o   2.8282   0.8852  -0.0326   0.0985   0.0182   0.1521  -0.0693   0.1294   3.1445   1.3488   2.5119   1.1468 0.6325657 1.770424 
1 1 1   10    7   70 o   6.5672   0.6290   0.4540   0.0795   0.4582   0.1003   0.4469   0.1306   6.6519   0.7538   6.4826   1.0072 0.1692700 1.258059 
1 1 1   10    7   71 f   2.8352   0.8329   0.0105   0.0849   0.1090   0.1177  -0.0965   0.1227   3.3835   1.2758   2.2870   1.0712 1.096546 1.665887 
1 1 1   10    7   72 o   4.4871   0.7033   0.2193   0.0636   0.3191   0.0971   0.1442   0.0842   5.4281   0.8944   3.5462   1.0856 1.881944 1.406591 
1 1 1   10    7   73 o   4.7546   0.9187   0.2890   0.0895   0.2530   0.1464   0.3105   0.1131   4.4085   1.4427   5.1008   1.1379 -0.6923361 1.837433 
1 1 1   10    7   74 o   3.1074   0.8953   0.0796   0.0904  -0.0016   0.1516   0.1244   0.1127   2.8538   1.2799   3.3610   1.2521 -0.5071878 1.790530 
1 1 1   10    7   75 o   3.0956   0.8547   0.0935   0.0760   0.0682   0.1256   0.1081   0.0955   3.0281   1.2585   3.1630   1.1568 -0.1349182 1.709354 
1 1 1   10    7   76 o   2.8203   0.7998   0.0474   0.0677   0.1255   0.1136   0.0044   0.0844   3.3721   1.2571   2.2684   0.9891 1.103786 1.599562 
1 1 1   10    7   77 o   2.3709   0.6983   0.0194   0.0589  -0.0602   0.0958   0.0679   0.0747   2.0619   0.9592   2.6799   1.0149 -0.6179607 1.396500 
1 1 1   10    7   78 o   2.8906   0.7529   0.0790   0.0598   0.1266   0.0856   0.0338   0.0835   3.3171   1.1031   2.4642   1.0251 0.8529003 1.505881 
1 1 1   10    7   79 o   2.8226   0.7191   0.0760   0.0563   0.0141   0.0834   0.1277   0.0762   2.3216   0.9975   3.3237   1.0361 -1.002127 1.438176 
1 1 1   10    7   80 o   5.0881   0.4399   0.2727   0.0445   0.2547   0.0651   0.2885   0.0609   4.9140   0.6626   5.2622   0.5787 -0.3482041 0.8797661 
1 1 1   10    8    0 o   79.850   1.9174   63.985   4.3195   63.985   4.3195   63.985   4.3195   79.850   2.7116   79.850   2.7116 0.000000 0.000000 
1 1 1   10    8    1 o  428.316   2.4137  1834.22   20.670  1808.62   28.785  1861.46   29.699  425.233   3.3847  431.399   3.4421 -6.166046 4.827457 
1 1 1   10    8    2 o  607.529   3.0281  3692.09   36.792  3704.00   52.231  3680.36   51.836  608.501   4.2918  606.557   4.2730 1.943787 6.056198 
1 1 1   10    8    3 o  690.408   3.4178  4768.40   47.191  4745.21   66.328  4792.18   67.154  688.709   4.8154  692.107   4.8514 -3.398193 6.835558 
1 1 1   10    8    4 o  915.508   4.4829  8387.39   82.081  8418.44  116.558  8356.84  115.607  917.188   6.3541  913.829   6.3254 3.359192 8.965779 
1 1 1   10    8    5 o  533.684   2.6873  2848.83   28.682  2859.67   40.738  2838.17   40.390  534.690   3.8095  532.677   3.7912 2.012878 5.374504 
1 1 1   10    8    6 o  412.419   2.4151  1701.60   19.900  1709.40   27.558  1693.09   28.766  413.409   3.3331  411.429   3.4959 1.980774 4.830197 
1 1 1   10    8    7 o  401.907   2.0956  1615.42   16.843  1606.67   23.655  1624.42   23.989  400.804   2.9510  403.010   2.9762 -2.206726 4.191182 
1 1 1   10    8    8 o  536.326   3.2156  2876.86   34.424  2886.64   50.328  2868.27   47.189  537.177   4.6845  535.476   4.4063 1.700439 6.431165 
1 1 1   10    8    9 o  137.426   1.3917  188.861   3.8250  186.762   5.3884  190.993   5.4307  136.656   1.9715  138.196   1.9649 -1.539505 2.783441 
1 1 1   10    8   10 o  321.551   1.8816  1033.89   12.082  1030.80   16.621  1037.34   17.594  321.044   2.5886  322.058   2.7314 -1.014557 3.763160 
1 1 1   10    8   11 o  392.193   2.1401  1538.20   16.785  1549.58   23.944  1527.21   23.537  393.618   3.0415  390.767   3.0116 2.850037 4.280243 
1 1 1   10    8   12 o  228.606   1.5931  522.792   7.2807  517.255   10.422  528.071   10.175  227.423   2.2913  229.789   2.2141 -2.366302 3.186258 
1 1 1   10    8   13 o  559.281   2.9216  3128.83   32.679  3125.54   46.150  3132.14   46.282  558.986   4.1280  559.576   4.1354 -0.5900879 5.843113 
1 1 1   10    8   14 o  236.425   1.8148  558.477   8.5625  551.065   11.692  567.052   12.575  234.735   2.4904  238.114   2.6406 -3.378922 3.629684 
1 1 1   10    8   15 o  262.134   1.5929  686.850   8.3480  699.409   12.011  675.115   11.611  264.451   2.2710  259.818   2.2344 4.633209 3.185884 
1 1 1   10    8   16 o  505.815   2.5449  2559.09   25.744  2551.05   36.268  2567.25   36.549  505.015   3.5908  506.616   3.6072 -1.600983 5.089713 
1 1 1   10    8   17 o  327.905   1.7618  1075.09   11.552  1088.37   16.531  1062.42   16.150  329.883   2.5055  325.927   2.4776 3.955627 3.523667 
1 1 1   10    8   18 o  150.586   1.5081  227.268   4.5282  234.031   6.2227  219.656   6.6020  152.973   2.0339  148.199   2.2274 4.774200 3.016298 
1 1 1   10    8   19 o  327.718   1.8741  1074.02   12.266  1077.11   17.841  1071.25   16.892  328.164   2.7183  327.273   2.5807 0.8907166 3.748188 
1 1 1   10    8   20 o  569.612   3.0663  3239.92   34.465  3284.11   53.449  3208.47   45.091  572.908   4.6647  566.317   3.9811 6.591980 6.132593 
1 1 1   10    8   21 o  897.079   4.5772  8056.56   82.122  8057.19  116.168  8055.94  116.109  897.114   6.4745  897.044   6.4718 0.6909180E-01 9.154422 
1 1 1   10    8   22 f   69.976   2.0615   48.489   2.8590   52.492   4.4097   45.587   3.7552   72.442   3.0436   67.511   2.7812 4.930710 4.122962 
1 1 1   10    8   23 o  135.183   1.4222  182.689   3.8292  181.918   5.1794  183.618   5.6867  134.870   1.9201  135.497   2.0985 -0.6271515 2.844369 
1 1 1   10    8   24 o  197.573   1.3406  390.256   5.2962  383.856   7.3972  396.987   7.5863  195.911   1.8879  199.234   1.9039 -3.322479 2.681204 
1 1 1   10    8   25 o  281.485   1.7008  792.427   9.5336  793.250   14.158  791.745   12.895  281.616   2.5137  281.354   2.2917 0.2619019 3.401546 
1 1 1   10    8   26 o   50.918   2.2323   25.837   2.2674   24.608   3.0746   27.301   3.3571   49.597   3.0996   52.240   3.2132 -2.642567 4.464517 
1 1 1   10    8   27 o  203.405   1.5402  413.486   6.2574  407.552   8.6045  420.147   9.1163  201.858   2.1313  204.952   2.2240 -3.093628 3.080380 
1 1 1   10    8   28 o  202.613   1.4517  410.538   5.8485  409.967   7.8551  411.249   8.7608  202.457   1.9399  202.769   2.1603 -0.3117676 2.903497 
1 1 1   10    8   29 o  493.087   2.5633  2433.12   25.277  2421.42   35.552  2445.09   35.945  491.889   3.6138  494.285   3.6361 -2.395782 5.126503 
1 1 1   10    8   30 o  142.657   1.1682  203.672   3.3309  207.704   4.6546  199.440   4.7686  144.105   1.6150  141.208   1.6885 2.897125 2.336493 
1 1 1   10    8   31 o  165.046   1.3611  272.220   4.4736  275.402   6.6591  269.603   6.0394  165.922   2.0067  164.171   1.8394 1.751129 2.722153 
1 1 1   10    8   32 o   82.719   1.1795   68.074   1.9047   66.787   2.4308   70.122   3.0658   81.714   1.4874   83.725   1.8309 -2.010803 2.358915 
1 1 1   10    8   33 o  236.284   1.5739  558.433   7.4335  553.707   10.318  563.532   10.718  235.247   2.1931  237.321   2.2582 -2.074249 3.147852 
1 1 1   10    8   34 o  252.833   1.6136  639.392   8.0200  638.081   10.419  641.299   12.564  252.531   2.0628  253.135   2.4817 -0.6038055 3.227119 
1 1 1   10    8   35 o  159.103   1.2521  253.163   3.9829  256.916   5.7198  249.629   5.5495  160.246   1.7847  157.959   1.7566 2.287628 2.504179 
1 1 1   10    8   36 o  105.754   0.9265  111.832   1.9580  110.943   2.7086  112.805   2.8336  105.314   1.2860  106.193   1.3342 -0.8785553 1.853027 
1 1 1   10    8   37 o  148.500   1.0268  220.830   3.0453  216.044   4.3960  225.245   4.2227  146.950   1.4958  150.051   1.4071 -3.100647 2.053585 
1 1 1   10    8   38 o   54.408   0.9283   29.633   0.9985   29.735   1.3172   29.495   1.5310   54.520   1.2080   54.296   1.4099 0.2239685 1.856642 
1 1 1   10    8   39 o  126.956   1.1012  161.305   2.7956  162.338   3.9265  160.243   3.9812  127.369   1.5414  126.543   1.5731 0.8262177 2.202365 
1 1 1   10    8   40 f  112.801   1.0877  127.427   2.4459  128.513   3.3341  126.163   3.5991  113.325   1.4710  112.277   1.6028 1.048058 2.175490 
1 1 1   10    8   41 o  221.140   1.4428  489.486   6.3777  482.211   8.8480  497.353   9.2012  219.434   2.0161  222.845   2.0645 -3.410934 2.885607 
1 1 1   10    8   42 o  160.498   1.2446  257.899   3.9407  257.771   5.1642  258.077   6.0971  160.467   1.6091  160.529   1.8991 -0.6164551E-01 2.489125 
1 1 1   10    8   43 o   32.309   1.5469   10.458   0.9985   10.384   1.3787   10.539   1.4482   32.191   2.1414   32.428   2.2330 -0.2371750 3.093834 
1 1 1   10    8   44 o  124.530   0.9582  155.226   2.3864  156.721   3.3728  153.728   3.3770  125.131   1.3477  123.929   1.3625 1.201797 1.916401 
1 1 1   10    8   45 o   63.014   0.9161   39.767   1.1537   40.385   1.6082   39.112   1.6560   63.519   1.2659   62.508   1.3247 1.011578 1.832299 
1 1 1   10    8   46 o   77.783   0.8378   60.528   1.3023   59.889   1.8007   61.229   1.8857   77.354   1.1639   78.212   1.2055 -0.8581619 1.675687 
1 1 1   10    8   47 o   31.336   1.3341   9.8751   0.8335   10.551   1.1638   9.1634   1.1942   32.444   1.7936   30.227   1.9753 2.216408 2.668117 
1 1 1   10    8   48 o   15.976   2.2804   2.6429   0.7151   2.1245   1.0089   3.1664   1.0138   14.221   3.5537   17.732   2.8587 -3.511651 4.560833 
1 1 1   10    8   49 o   31.641   1.0846   9.9870   0.6784   9.7301   0.8890   10.345   1.0499   31.161   1.4264   32.121   1.6343 -0.9599190 2.169223 
1 1 1   10    8   50 o   78.351   0.7138   61.041   1.0969   59.404   1.4100   63.551   1.7456   77.037   0.9151   79.664   1.0956 -2.627052 1.427513 
1 1 1   10    8   51 o   73.328   0.6579   53.871   0.9611   54.314   1.3060   53.348   1.4194   73.661   0.8865   72.994   0.9723 0.6661224 1.315760 
1 1 1   10    8   52 o   20.824   1.2890   4.3686   0.5278   4.4107   0.6880   4.3085   0.8227   20.957   1.6414   20.692   1.9879 0.2648945 2.578004 
1 1 1   10    8   53 f   50.944   0.6294   25.892   0.6339   25.362   0.8315   26.626   0.9795   50.330   0.8260   51.559   0.9499 -1.228313 1.258848 
1 1 1   10    8   54 o   57.138   0.5701   32.733   0.6471   33.037   0.8684   32.354   0.9702   57.441   0.7559   56.835   0.8535 0.6063385 1.140122 
1 1 1   10    8   55 o   24.583   0.8792   6.1715   0.4228   6.6745   0.5576   5.4914   0.6484   25.793   1.0808   23.372   1.3871 2.421692 1.758491 
1 1 1   10    8   56 o   30.401   0.6641   9.3528   0.3948   9.7054   0.5129   8.8404   0.6183   31.120   0.8241   29.682   1.0416 1.438086 1.328144 
1 1 1   10    8   57 o   23.443   0.7577   5.5481   0.3479   5.6597   0.4512   5.3844   0.5464   23.746   0.9501   23.139   1.1806 0.6076622 1.515412 
1 1 1   10    8   58 o   36.331   0.5142   13.263   0.3679   13.398   0.4813   13.073   0.5705   36.564   0.6582   36.099   0.7902 0.4647064 1.028434 
1 1 1   10    8   59 o   7.9279   1.5880   0.6827   0.2652   0.7894   0.3368   0.5086   0.4301   8.6123   1.9932   7.2436   2.4726 1.368714 3.175914 
1 1 1   10    8   60 o   49.748   0.4170   24.860   0.4101   25.117   0.5419   24.516   0.6274   50.060   0.5412   49.436   0.6346 0.6236877 0.8340455 
1 1 1   10    8   61 o   17.455   0.6564   3.0860   0.2183   3.1206   0.2711   3.0223   0.3679   17.616   0.7695   17.293   1.0637 0.3230038 1.312846 
1 1 1   10    8   62 o   20.879   0.3930   4.3617   0.1636   4.5395   0.2431   4.2146   0.2212   21.264   0.5716   20.493   0.5396 0.7708321 0.7860327 
1 1 1   10    8   63 o   7.6781   1.0902   0.6296   0.1615   0.6267   0.2266   0.6326   0.2302   7.6624   1.5329   7.6938   1.5505 -0.3131199E-01 2.180324 
1 1 1   10    8   64 o   14.837   0.4480   2.2113   0.1325   1.9747   0.1828   2.4737   0.1924   13.999   0.6527   15.675   0.6139 -1.676085 0.8960378 
1 1 1   10    8   65 f   9.0929   0.6903   0.8471   0.1251   0.7897   0.1804   0.9002   0.1735   8.7853   1.0266   9.4004   0.9231 -0.6150799 1.380551 
1 1 1   10    8   66 o   16.283   0.3169   2.6959   0.0997   2.5504   0.1611   2.7864   0.1270   15.909   0.5062   16.656   0.3814 -0.7468395 0.6337451 
1 1 1   10    8   67 o   5.4939   0.9512   0.3383   0.1048   0.2634   0.1535   0.4038   0.1435   4.8920   1.4593   6.0958   1.2203 -1.203800 1.902303 
1 1 1   10    8   68 o   9.1358   0.5191   0.8525   0.0944   0.8888   0.1415   0.8233   0.1268   9.3025   0.7603   8.9691   0.7071 0.3334522 1.038294 
1 1 1   10    8   69 f   17.485   0.2646   3.0934   0.0922   3.3229   0.1284   2.8495   0.1324   18.164   0.3534   16.806   0.3938 1.358187 0.5291055 
1 1 1   10    8   70 o   8.1826   0.5318   0.7163   0.0807   0.7586   0.0992   0.6336   0.1386   8.6134   0.5759   7.7519   0.8943 0.8615074 1.063641 
1 1 1   10    8   71 o   2.5500   0.7906  -0.0139   0.0806   0.0452   0.1053  -0.0978   0.1254   2.8037   1.1578   2.2964   1.0769 0.5072854 1.581252 
1 1 1   10    8   72 o   4.6837   0.7321   0.2860   0.0615   0.3238   0.0712   0.1744   0.1222   5.5577   0.6403   3.8098   1.3168 1.747953 1.464188 
1 1 1   10    8   73 o   5.0367   0.8414   0.3180   0.0857   0.2323   0.1351   0.3757   0.1109   4.2652   1.3857   5.8082   0.9547 -1.542996 1.682742 
1 1 1   10    8   74 o   4.3076   0.8549   0.2230   0.0756   0.2546   0.1193   0.2019   0.0976   4.5226   1.2679   4.0926   1.1471 0.4300570 1.709849 
1 1 1   10    8   75 o   6.2467   0.6231   0.4660   0.0670   0.3319   0.1132   0.5386   0.0832   5.3033   1.1036   7.1901   0.5788 -1.886727 1.246140 
1 1 1   10    8   76 o   3.8491   0.7561   0.1849   0.0620   0.1193   0.1056   0.2193   0.0765   3.2955   1.2154   4.4027   0.8999 -1.107225 1.512295 
1 1 1   10    8   77 o   5.7165   0.4649   0.3520   0.0492   0.3220   0.0855   0.3668   0.0601   5.4702   0.7812   5.9628   0.5042 -0.4925652 0.9297645 
1 1 1   10    8   78 o   3.3852   0.6672   0.1383   0.0484   0.0853   0.0809   0.1680   0.0605   2.8860   1.0637   3.8845   0.8058 -0.9985173 1.334476 
1 1 1   10    8   79 o   1.8759   0.6082  -0.0388   0.0522  -0.0849   0.0844  -0.0103   0.0664   1.8094   0.8599   1.9424   0.8603 -0.1329269 1.216383 
1 1 1   10    9    0 o  114.445   1.7452  131.165   5.6433  131.165   5.6433  131.165   5.6433  114.445   2.4681  114.445   2.4681 0.000000 0.000000 
1 1 1   10    9    1 o  516.752   2.6708  2671.39   27.586  2684.06   38.395  2657.87   39.660  518.020   3.7059  515.482   3.8469 2.537903 5.341562 
1 1 1   10    9    2 o  301.211   1.7689  906.961   10.652  894.178   14.807  920.669   15.334  299.013   2.4760  303.409   2.5270 -4.396271 3.537879 
1 1 1   10    9    3 o  772.280   3.8024  5966.93   58.730  5954.16   82.878  5979.82   83.238  771.450   5.3716  773.110   5.3833 -1.659363 7.604866 
1 1 1   10    9    4 o  688.886   3.4097  4747.42   46.978  4753.30   66.514  4741.56   66.362  689.311   4.8246  688.460   4.8196 0.8512573 6.819486 
1 1 1   10    9    5 o  171.271   2.1792  293.368   7.4644  297.369   10.594  289.425   10.519  172.431   3.0720  170.112   3.0917 2.318909 4.358450 
1 1 1   10    9    6 o  126.815   1.6195  160.750   4.1050  158.570   5.6919  163.113   5.9260  125.919   2.2601  127.710   2.3201 -1.790581 3.238998 
1 1 1   10    9    7 o  464.125   2.3689  2153.82   21.984  2126.83   30.664  2182.38   31.533  461.134   3.3249  467.116   3.3753 -5.981903 4.737860 
1 1 1   10    9    8 o  700.896   3.4628  4914.46   48.541  4912.07   68.615  4916.85   68.681  700.726   4.8960  701.066   4.8983 -0.3404541 6.925635 
1 1 1   10    9    9 o  160.864   1.3405  258.727   4.3122  255.105   6.0386  262.496   6.1600  159.715   1.8904  162.013   1.9011 -2.297211 2.681016 
1 1 1   10    9   10 o  600.907   3.1442  3610.76   37.607  3625.46   56.046  3598.73   50.721  602.009   4.6549  599.804   4.2281 2.204529 6.288469 
1 1 1   10    9   11 o  657.922   3.4040  4330.34   44.791  4334.19   63.411  4326.50   63.278  658.214   4.8169  657.630   4.8111 0.5846558 6.808001 
1 1 1   10    9   12 o  888.470   4.5450  7899.59   80.761  7912.82  114.486  7886.48  113.944  889.210   6.4375  887.730   6.4177 1.479431 9.090026 
1 1 1   10    9   13 o  524.316   2.8282  2747.11   29.574  2786.17   43.618  2713.88   40.235  527.756   4.1324  520.875   3.8623 6.880920 5.656305 
1 1 1   10    9   14 o  328.325   2.1082  1078.72   13.835  1059.36   19.816  1097.14   19.323  325.448   3.0444  331.202   2.9171 -5.754303 4.216432 
1 1 1   10    9   15 o  426.825   2.2918  1822.02   19.562  1835.27   27.904  1809.21   27.433  428.351   3.2571  425.300   3.2251 3.050873 4.583697 
1 1 1   10    9   16 o  286.713   1.6929  822.114   9.7070  826.164   13.803  818.150   13.654  287.411   2.4013  286.014   2.3869 1.397278 3.385764 
1 1 1   10    9   17 o  357.845   2.0832  1282.31   14.871  1303.55   20.407  1258.27   21.714  361.011   2.8264  354.679   3.0611 6.331635 4.166402 
1 1 1   10    9   18 o  441.970   2.4830  1954.34   21.847  1950.46   32.478  1957.55   29.524  441.563   3.6776  442.378   3.3370 -0.8157043 4.965937 
1 1 1   10    9   19 f  207.113   1.6682  428.052   6.8739  438.197   10.314  419.945   9.2200  209.314   2.4638  204.912   2.2497 4.402817 3.336419 
1 1 1   10    9   20 f  582.231   2.8927  3390.56   33.675  3354.31   46.991  3428.83   48.284  579.034   4.0577  585.427   4.1238 -6.392212 5.785365 
1 1 1   10    9   21 o  538.916   2.6886  2905.50   28.979  2903.81   40.951  2907.19   41.014  538.760   3.8005  539.073   3.8041 -0.3130493 5.377261 
1 1 1   10    9   22 o  422.965   2.1614  1789.27   18.281  1777.07   25.601  1801.97   26.115  421.494   3.0369  424.435   3.0764 -2.941162 4.322854 
1 1 1   10    9   23 o  332.379   1.7647  1104.96   11.731  1102.37   16.528  1107.60   16.651  331.985   2.4893  332.772   2.5019 -0.7868042 3.529338 
1 1 1   10    9   24 f  157.413   1.4932  248.282   4.6087  250.165   5.9686  245.502   7.2528  158.156   1.8870  156.669   2.3147 1.486359 2.986357 
1 1 1   10    9   25 o  419.460   2.2304  1761.06   18.659  1748.55   27.383  1771.90   25.494  418.063   3.2750  420.858   3.0288 -2.795227 4.460800 
1 1 1   10    9   26 o  388.871   2.0368  1513.04   15.832  1505.29   22.745  1520.33   22.050  387.901   2.9318  389.841   2.8281 -1.939209 4.073505 
1 1 1   10    9   27 o  395.119   2.2709  1561.47   17.908  1570.81   26.224  1553.30   24.514  396.220   3.3093  394.019   3.1108 2.201233 4.541848 
1 1 1   10    9   28 o  121.607   1.2973  147.538   3.1294  145.077   4.1510  150.779   4.7631  120.437   1.7233  122.778   1.9397 -2.341110 2.594686 
1 1 1   10    9   29 o  275.507   1.7185  760.360   9.4399  746.133   13.836  772.751   12.912  273.087   2.5332  277.926   2.3230 -4.839294 3.437021 
1 1 1   10    9   30 o  157.291   1.2438  247.367   3.9111  243.870   5.4402  251.109   5.6268  156.141   1.7421  158.441   1.7757 -2.299896 2.487540 
1 1 1   10    9   31 o   70.281   1.3039   49.419   1.8039   49.454   2.3522   49.369   2.8109   70.313   1.6726   70.249   2.0007 0.6463623E-01 2.607737 
1 1 1   10    9   32 o   69.130   1.2515   47.534   1.7155   45.841   2.2642   49.814   2.6284   67.695   1.6723   70.565   1.8624 -2.869911 2.503032 
1 1 1   10    9   33 o   47.434   1.4614   22.431   1.3681   22.023   1.7873   23.009   2.1261   46.917   1.9048   47.952   2.2169 -1.035076 2.922812 
1 1 1   10    9   34 o   29.177   1.9853   8.3568   1.1451   7.4701   1.4875   9.6465   1.7940   27.316   2.7229   31.039   2.8899 -3.722937 3.970569 
1 1 1   10    9   35 o  155.858   1.2773  243.242   3.9234  244.157   5.1338  241.957   6.0833  156.218   1.6432  155.498   1.9561 0.7206268 2.554648 
1 1 1   10    9   36 o   51.952   1.0894   26.579   1.1091   25.025   1.4148   29.058   1.7863   50.014   1.4144   53.890   1.6574 -3.875965 2.178878 
1 1 1   10    9   37 o  112.798   0.9036  127.195   2.0308  126.262   2.7495  128.314   3.0124  112.345   1.2237  113.251   1.3300 -0.9052353 1.807285 
1 1 1   10    9   38 o   27.083   1.4544   7.3243   0.7741   7.2418   1.0028   7.4461   1.2177   26.897   1.8642   27.268   2.2328 -0.3709145 2.908704 
1 1 1   10    9   39 o  156.752   0.9465  245.861   2.9669  246.602   4.1673  245.099   4.2249  156.992   1.3272  156.512   1.3497 0.4804077 1.892927 
1 1 1   10    9   40 o  114.686   0.8298  131.742   1.8944  133.212   2.5655  129.981   2.8092  115.392   1.1117  113.979   1.2323 1.413422 1.659637 
1 1 1   10    9   41 o   86.734   0.9728   75.302   1.6872   76.659   2.3764   73.923   2.3958   87.522   1.3576   85.945   1.3938 1.577660 1.945698 
1 1 1   10    9   42 o   53.185   1.1364   28.299   1.2080   27.817   1.6716   28.825   1.7476   52.713   1.5856   53.657   1.6285 -0.9448738 2.272867 
1 1 1   10    9   43 o   49.306   1.1215   24.274   1.1044   22.746   1.5181   25.990   1.6095   47.663   1.5926   50.950   1.5795 -3.286209 2.243012 
1 1 1   10    9   44 o  138.637   1.0067  192.374   2.7910  195.809   3.9857  189.070   3.9095  139.851   1.4250  137.424   1.4224 2.427185 2.013430 
1 1 1   10    9   45 o  149.985   1.0400  225.260   3.1195  224.758   4.3907  225.772   4.4327  149.817   1.4654  150.153   1.4761 -0.3359375 2.079916 
1 1 1   10    9   46 o   26.665   1.6311   7.1421   0.8663   7.1895   1.1757   7.0859   1.2814   26.767   2.1963   26.564   2.4120 0.2029819 3.262107 
1 1 1   10    9   47 o   76.571   0.8362   58.832   1.2752   60.330   1.7386   57.088   1.8758   77.632   1.1198   75.509   1.2421 2.123619 1.672370 
1 1 1   10    9   48 o   93.834   0.8078   87.802   1.5044   90.946   2.2898   85.414   1.9954   95.300   1.2014   92.368   1.0801 2.931488 1.615545 
1 1 1   10    9   49 o   25.274   1.2878   6.3763   0.6469   6.1187   0.8607   6.7107   0.9806   24.695   1.7427   25.854   1.8964 -1.159204 2.575535 
1 1 1   10    9   50 o   61.557   0.6787   37.838   0.8293   37.166   1.1022   38.715   1.2589   60.933   0.9045   62.182   1.0123 -1.249271 1.357491 
1 1 1   10    9   51 o   59.911   0.6363   35.952   0.7592   36.111   1.0291   35.763   1.1247   60.060   0.8567   59.762   0.9409 0.2975540 1.272536 
1 1 1   10    9   52 o   36.570   0.7567   13.394   0.5489   13.356   0.7304   13.444   0.8320   36.515   1.0002   36.625   1.1359 -0.1101685 1.513449 
1 1 1   10    9   53 o   24.006   0.9998   5.7943   0.4740   5.8375   0.6242   5.7354   0.7285   24.120   1.2940   23.892   1.5245 0.2276344 1.999634 
1 1 1   10    9   54 o   74.491   0.6061   55.665   0.9006   54.524   1.3143   56.675   1.2365   73.764   0.8909   75.217   0.8219 -1.452896 1.212139 
1 1 1   10    9   55 o   21.547   0.9341   4.6734   0.3960   4.7017   0.5164   4.6330   0.6170   21.637   1.1932   21.458   1.4376 0.1792526 1.868274 
1 1 1   10    9   56 o   26.718   0.7082   7.1441   0.3707   7.0638   0.4773   7.2662   0.5887   26.539   0.8992   26.898   1.0943 -0.3587418 1.416326 
1 1 1   10    9   57 o   26.776   0.7045   7.2792   0.3592   7.4617   0.4475   6.9490   0.6020   27.273   0.8205   26.279   1.1454 0.9932690 1.409001 
1 1 1   10    9   58 o   7.1288   1.7125   0.4945   0.2913   0.5542   0.3796   0.4090   0.4543   7.3557   2.3160   6.9019   2.5232 0.4538136 3.424943 
1 1 1   10    9   59 o   20.977   0.6583   4.5341   0.2657   4.8822   0.3409   3.9948   0.4243   22.048   0.7731   19.905   1.0657 2.142817 1.316565 
1 1 1   10    9   60 f   10.600   1.2276   1.2306   0.2342   1.3554   0.2906   0.9995   0.3954   11.564   1.2566   9.6371   2.1092 1.926430 2.455172 
1 1 1   10    9   61 o   14.211   0.7886   2.1556   0.2100   2.4520   0.2671   1.6761   0.3397   15.597   0.8563   12.826   1.3245 2.771768 1.577190 
1 1 1   10    9   62 f   26.934   0.3366   7.2796   0.1813   7.1547   0.2589   7.3997   0.2538   26.706   0.4847   27.162   0.4672 -0.4565773 0.6732732 
1 1 1   10    9   63 o   17.935   0.3723   3.2115   0.1231   3.2818   0.2234   3.1808   0.1476   18.060   0.6186   17.810   0.4143 0.2495136 0.7445321 
1 1 1   10    9   64 o   9.9975   0.6509   1.0270   0.1287   0.9124   0.1893   1.1255   0.1755   9.4583   1.0006   10.537   0.8327 -1.078342 1.301757 
1 1 1   10    9   65 o   16.297   0.2882   2.7831   0.0825   2.4217   0.1555   2.9246   0.0973   15.511   0.5012   17.083   0.2848 -1.572467 0.5764807 
1 1 1   10    9   66 o   10.156   0.5014   1.0709   0.0986   0.9485   0.1552   1.1535   0.1276   9.6359   0.8054   10.677   0.5975 -1.041131 1.002847 
1 1 1   10    9   67 o   8.7975   0.6985   0.8496   0.1131   0.9471   0.1410   0.6731   0.1897   9.6240   0.7323   7.9710   1.1896 1.653074 1.396974 
1 1 1   10    9   68 o   9.5913   0.5509   0.9736   0.0971   1.0174   0.1180   0.8819   0.1709   9.9962   0.5903   9.1863   0.9304 0.8099318 1.101864 
1 1 1   10    9   69 o   10.486   0.3879   1.1458   0.0757   1.1960   0.0929   1.0461   0.1308   10.875   0.4270   10.097   0.6476 0.7778778 0.7757342 
1 1 1   10    9   70 o   2.9132   0.8207   0.0461   0.0759  -0.0202   0.1063   0.1150   0.1083   2.4394   1.0836   3.3869   1.2328 -0.9475319 1.641327 
1 1 1   10    9   71 o   2.6048   0.8308  -0.0287   0.0914  -0.0412   0.1229  -0.0133   0.1368   2.4764   1.1269   2.7332   1.2210 -0.2568052 1.661552 
1 1 1   10    9   72 o   7.8746   0.5952   0.6569   0.0924   0.7896   0.1467   0.5696   0.1189   8.5003   0.8626   7.2489   0.8204 1.251340 1.190454 
1 1 1   10    9   73 o   6.5250   0.5466   0.4645   0.0699   0.5390   0.0963   0.3813   0.1017   7.1424   0.6738   5.9076   0.8610 1.234797 1.093299 
1 1 1   10    9   74 o   3.5786   0.7486   0.1379   0.0676   0.2554   0.0955   0.0198   0.0958   4.6702   1.0486   2.4870   1.0686 2.183287 1.497197 
1 1 1   10    9   75 o   4.4083   0.7191   0.2267   0.0621   0.2309   0.0848   0.2217   0.0911   4.4779   0.9743   4.3387   1.0579 0.1391273 1.438180 
1 1 1   10    9   76 o   5.3928   0.5167   0.3107   0.0556   0.2967   0.0798   0.3240   0.0776   5.2613   0.7581   5.5244   0.7024 -0.2630854 1.033468 
1 1 1   10    9   77 o   2.2637   0.7039  -0.0028   0.0622  -0.0566   0.1039   0.0272   0.0776   2.1739   1.0066   2.3535   0.9842 -0.1795330 1.407785 
1 1 1   10    9   78 o   5.3284   0.3748   0.2972   0.0391   0.3650   0.0554   0.2299   0.0552   5.9617   0.4649   4.6951   0.5879 1.266599 0.7495141 
1 1 1   10    9   79 o   4.5355   0.5545   0.2251   0.0486   0.1809   0.0677   0.2720   0.0697   4.0029   0.8698   5.0680   0.6880 -1.065078 1.108999 
1 1 1   10   10    0 o  280.171   1.8557  785.206   14.702  785.206   14.702  785.206   14.702  280.171   2.6244  280.171   2.6244 0.000000 0.000000 
1 1 1   10   10    1 o  185.225   1.5784  342.950   5.8455  336.398   8.1504  349.890   8.3883  183.404   2.2220  187.046   2.2423 -3.641495 3.156753 
1 1 1   10   10    2 o  585.998   2.9293  3434.89   34.331  3433.56   48.527  3436.23   48.576  585.884   4.1414  586.111   4.1439 -0.2273560 5.858568 
1 1 1   10   10    3 o  612.065   3.0503  3747.38   37.339  3750.54   52.866  3744.22   52.745  612.323   4.3169  611.807   4.3106 0.5163574 6.100527 
1 1 1   10   10    4 o  191.144   1.9604  364.917   7.4583  370.276   11.145  360.570   10.037  192.412   2.8962  189.876   2.6430 2.536514 3.920883 
1 1 1   10   10    5 o  741.164   3.8201  5495.91   56.627  5499.88   80.178  5491.96   79.987  741.430   5.4070  740.897   5.3980 0.5333862 7.640279 
1 1 1   10   10    6 o  257.729   1.8294  661.886   9.3607  645.156   12.435  683.759   14.219  253.986   2.4481  261.471   2.7190 -7.485092 3.658715 
1 1 1   10   10    7 o  538.924   2.7117  2904.53   29.222  2934.46   41.811  2875.95   40.859  541.637   3.8597  536.212   3.8100 5.424988 5.423357 
1 1 1   10   10    8 o  382.550   2.0174  1463.43   15.433  1478.08   22.031  1449.31   21.625  384.430   2.8655  380.670   2.8404 3.759918 4.034707 
1 1 1   10   10    9 o  383.199   2.0163  1468.13   15.447  1487.24   22.189  1450.15   21.518  385.618   2.8771  380.781   2.8255 4.836823 4.032534 
1 1 1   10   10   10 o  511.478   2.5829  2616.72   26.422  2623.62   37.508  2609.92   37.225  512.147   3.6618  510.808   3.6438 1.339264 5.165842 
1 1 1   10   10   11 f  454.326   2.3740  2064.84   21.556  2057.76   31.044  2071.43   29.955  453.572   3.4222  455.080   3.2912 -1.508362 4.747984 
1 1 1   10   10   12 f  471.845   2.3994  2226.82   22.642  2237.29   32.211  2216.58   31.833  472.941   3.4054  470.749   3.3811 2.192810 4.798835 
1 1 1   10   10   13 o  191.976   1.9440  368.562   7.4520  367.741   10.247  369.485   10.856  191.750   2.6720  192.202   2.8242 -0.4523621 3.887944 
1 1 1   10   10   14 o  134.299   1.3758  179.648   3.6878  193.418   5.4219  167.794   5.0306  139.068   1.9494  129.529   1.9419 9.538864 2.751549 
1 1 1   10   10   15 o  303.977   2.0402  923.913   12.174  925.802   19.156  922.633   15.768  304.232   3.1482  303.723   2.5958 0.5087891 4.080375 
1 1 1   10   10   16 o  339.767   2.0139  1155.79   13.640  1169.34   18.613  1140.07   20.047  341.923   2.7218  337.610   2.9690 4.313660 4.027816 
1 1 1   10   10   17 o  829.537   4.2456  6887.90   70.437  6873.27   99.388  6902.66   99.841  828.653   5.9970  830.421   6.0114 -1.767517 8.491231 
1 1 1   10   10   18 o  182.011   1.8884  333.474   6.6907  321.832   10.679  340.998   8.5843  179.375   2.9767  184.648   2.3245 -5.272736 3.776812 
1 1 1   10   10   19 o  387.771   2.1093  1504.04   16.358  1506.65   23.181  1501.44   23.088  388.107   2.9864  387.435   2.9795 0.6718445 4.218571 
1 1 1   10   10   20 o  446.708   2.3773  1996.09   21.238  1988.70   29.897  2003.62   30.176  445.874   3.3526  447.543   3.3713 -1.668671 4.754586 
1 1 1   10   10   21 o  534.010   3.0049  2853.44   32.054  2855.63   44.252  2851.03   46.492  534.234   4.1416  533.787   4.3549 0.4463501 6.009857 
1 1 1   10   10   22 o  333.505   2.4958  1111.62   16.169  1108.04   20.535  1117.47   26.229  332.816   3.0850  334.194   3.9242 -1.378235 4.991644 
1 1 1   10   10   23 o  305.983   1.6587  936.197   10.149  949.846   14.524  923.177   14.186  308.161   2.3566  303.805   2.3348 4.356354 3.317380 
1 1 1   10   10   24 o  297.422   1.7291  884.516   10.272  891.012   14.936  878.686   14.151  298.456   2.5022  296.388   2.3872 2.067871 3.458282 
1 1 1   10   10   25 o  345.417   1.8849  1193.14   13.016  1179.62   18.116  1207.56   18.714  343.397   2.6378  347.437   2.6932 -4.040741 3.769763 
1 1 1   10   10   26 o  377.827   2.0265  1428.19   15.313  1431.73   21.654  1424.65   21.659  378.295   2.8620  377.358   2.8698 0.9373169 4.052994 
1 1 1   10   10   27 o  140.011   1.3929  196.106   3.8772  196.315   5.2081  195.847   5.8071  140.096   1.8588  139.925   2.0751 0.1712036 2.785847 
1 1 1   10   10   28 o  127.462   1.5154  161.688   3.7016  159.643   4.6018  165.435   6.2306  126.333   1.8213  128.590   2.4226 -2.257507 3.030891 
1 1 1   10   10   29 o  112.086   1.2040  125.035   2.6475  122.521   3.4094  128.854   4.2017  110.677   1.5403  113.495   1.8510 -2.818634 2.408060 
1 1 1   10   10   30 o  287.248   1.6507  825.533   9.4822  822.747   13.294  828.419   13.529  286.756   2.3180  287.741   2.3509 -0.9844666 3.301462 
1 1 1   10   10   31 o  172.724   1.1896  297.728   4.0931  306.026   6.1020  290.939   5.5189  174.905   1.7444  170.543   1.6180 4.361679 2.379277 
1 1 1   10   10   32 o  146.540   1.1143  214.396   3.2518  210.490   4.3819  219.184   4.8512  145.060   1.5104  148.021   1.6387 -2.961182 2.228573 
1 1 1   10   10   33 o   34.422   1.9569   12.146   1.3129   13.595   1.7438   10.249   1.9948   36.855   2.3657   31.990   3.1179 4.864437 3.913780 
1 1 1   10   10   34 o  110.797   0.9665  122.803   2.1409  122.939   2.9876  122.659   3.0694  110.860   1.3475  110.733   1.3859 0.1272507 1.932995 
1 1 1   10   10   35 o   77.069   0.9298   59.512   1.4252   60.353   1.9245   58.491   2.1208   77.675   1.2388   76.464   1.3868 1.210991 1.859538 
1 1 1   10   10   36 o  140.572   0.9733  197.893   2.7260  200.028   3.7079  195.382   4.0214  141.401   1.3111  139.743   1.4389 1.657700 1.946635 
1 1 1   10   10   37 o  106.326   0.8442  112.993   1.7940  115.838   2.5951  110.389   2.4829  107.606   1.2058  105.045   1.1818 2.560333 1.688405 
1 1 1   10   10   38 o  121.022   0.8654  146.533   2.0947  146.880   2.9550  146.183   2.9698  121.166   1.2194  120.878   1.2284 0.2880173 1.730892 
1 1 1   10   10   39 o   49.222   0.8543   24.289   0.8386   25.000   1.1539   23.493   1.2208   49.988   1.1542   48.456   1.2597 1.532394 1.708553 
1 1 1   10   10   40 o  160.584   0.9777  258.047   3.1398  259.846   4.4721  256.299   4.4091  161.135   1.3877  160.033   1.3776 1.102905 1.955346 
1 1 1   10   10   41 o   70.582   0.6855   49.828   0.9665   49.639   1.3339   50.038   1.4025   70.441   0.9468   70.722   0.9916 -0.2808914 1.370995 
1 1 1   10   10   42 o   56.519   0.8951   31.902   0.8792   31.833   1.0164   32.106   1.7521   56.410   0.9009   56.629   1.5470 -0.2192307 1.790187 
1 1 1   10   10   43 o   11.043   3.0172   0.7994   0.9439   0.8409   1.2757   0.7491   1.4030   10.969   4.1818   11.117   4.3505 -0.1483412 6.034401 
1 1 1   10   10   44 o   83.426   0.8732   69.682   1.4546   69.960   2.0029   69.373   2.1159   83.604   1.1978   83.248   1.2708 0.3559494 1.746375 
1 1 1   10   10   45 o  139.911   0.9936  196.021   2.7789  195.960   3.8711  196.087   3.9917  139.892   1.3836  139.931   1.4263 -0.3961182E-01 1.987147 
1 1 1   10   10   46 f  108.366   0.8653  117.553   1.8733  117.177   2.5870  117.968   2.7162  108.186   1.1956  108.545   1.2512 -0.3589096 1.730595 
1 1 1   10   10   47 o   31.184   1.2984   9.7045   0.8064   9.2430   1.0823   10.280   1.2088   30.357   1.7826   32.010   1.8882 -1.652336 2.596774 
1 1 1   10   10   48 o   25.482   1.3922   6.4992   0.7082   6.1893   0.9655   6.8600   1.0418   24.828   1.9445   26.136   1.9930 -1.307833 2.784447 
1 1 1   10   10   49 o   94.979   0.7088   90.326   1.3462   89.820   1.9183   90.818   1.8898   94.715   1.0126   95.242   0.9921 -0.5268402 1.417637 
1 1 1   10   10   50 o   50.846   0.7266   25.892   0.7389   25.963   1.0478   25.821   1.0422   50.915   1.0289   50.776   1.0263 0.1387825 1.453261 
1 1 1   10   10   51 o   24.480   1.0856   6.0671   0.5244   6.3798   0.6985   5.6629   0.7940   25.218   1.3849   23.741   1.6722 1.476479 2.171227 
1 1 1   10   10   52 f   62.532   0.5874   39.155   0.7326   39.164   0.9993   39.144   1.0771   62.542   0.7989   62.521   0.8614 0.2153397E-01 1.174805 
1 1 1   10   10   53 o   61.972   0.6623   38.416   0.8056   38.852   1.2710   38.124   1.0416   62.253   1.0208   61.691   0.8442 0.5617485 1.324667 
1 1 1   10   10   54 o   71.162   0.5432   50.740   0.7713   50.919   1.0560   50.536   1.1293   71.301   0.7405   71.023   0.7950 0.2772598 1.086455 
1 1 1   10   10   55 o   22.486   0.8524   5.1066   0.3757   5.2163   0.4880   4.9471   0.5885   22.796   1.0705   22.177   1.3267 0.6185875 1.704731 
1 1 1   10   10   56 f   45.503   0.5423   20.970   0.4780   21.659   0.6103   19.878   0.7687   46.495   0.6563   44.511   0.8635 1.983749 1.084614 
1 1 1   10   10   57 o   10.359   1.5089   1.1789   0.3000   1.3960   0.3888   0.8596   0.4717   11.730   1.6574   8.9885   2.5220 2.741603 3.017842 
1 1 1   10   10   58 o   11.280   1.2134   1.2820   0.2709   1.1976   0.3540   1.4013   0.4207   10.847   1.6318   11.712   1.7962 -0.8644123 2.426775 
1 1 1   10   10   59 o   21.578   0.6008   4.7183   0.2514   4.8338   0.3209   4.5348   0.4046   21.938   0.7314   21.217   0.9534 0.7215099 1.201645 
1 1 1   10   10   60 o   22.643   0.5227   5.2149   0.2269   5.3783   0.2857   4.9353   0.3736   23.148   0.6171   22.138   0.8439 1.009472 1.045398 
1 1 1   10   10   61 o   9.9331   1.1129   1.0939   0.2010   1.2682   0.2571   0.8198   0.3224   11.168   1.1510   8.6986   1.9051 2.469082 2.225859 
1 1 1   10   10   62 o   23.405   0.4219   5.5601   0.1871   5.6791   0.2318   5.3374   0.3171   23.789   0.4872   23.021   0.6888 0.7674866 0.8437169 
1 1 1   10   10   63 o   5.4700   1.1662   0.3208   0.1449   0.1834   0.2201   0.4261   0.1926   4.6701   1.7482   6.2698   1.5441 -1.599671 2.332435 
1 1 1   10   10   64 o   17.622   0.2864   3.2467   0.0869   2.8595   0.1694   3.3850   0.1012   16.862   0.5023   18.382   0.2754 -1.520830 0.5728025 
1 1 1   10   10   65 o   21.920   0.2074   4.8432   0.0876   4.7187   0.1437   4.9170   0.1105   21.686   0.3313   22.153   0.2495 -0.4670620 0.4147048 
1 1 1   10   10   66 o   11.480   0.5180   1.3596   0.1104   1.3870   0.1342   1.3024   0.1943   11.705   0.5733   11.255   0.8630 0.4495440 1.036093 
1 1 1   10   10   67 o   8.6761   0.6197   0.7692   0.1048   0.7325   0.1328   0.8298   0.1707   8.4353   0.7873   8.9170   0.9572 -0.4816427 1.239398 
1 1 1   10   10   68 o   7.9992   0.4309   0.6569   0.0678   0.6339   0.1047   0.6735   0.0890   7.8616   0.6660   8.1368   0.5469 -0.2752595 0.8617320 
1 1 1   10   10   69 o   3.0312   0.9523  -0.0149   0.1145   0.0015   0.1490  -0.0386   0.1788   2.9907   1.3092   3.0717   1.3833 -0.8104587E-01 1.904551 
1 1 1   10   10   70 o   7.9683   0.6152   0.6967   0.0947   0.7958   0.1259   0.5673   0.1438   8.7192   0.7219   7.2175   0.9963 1.501631 1.230391 
1 1 1   10   10   71 o   4.7577   0.9224   0.2819   0.0898   0.2834   0.1180   0.2798   0.1384   4.8260   1.2213   4.6893   1.3826 0.1367092 1.844761 
1 1 1   10   10   72 o   4.5092   0.9537   0.2573   0.0913   0.2526   0.1170   0.2646   0.1461   4.5153   1.2522   4.5031   1.4387 0.1216507E-01 1.907319 
1 1 1   10   10   73 o   9.4052   0.3881   0.9317   0.0714   1.0031   0.0943   0.8355   0.1094   9.8762   0.4774   8.9343   0.6121 0.9418612 0.7762719 
1 1 1   10   10   74 o   2.3450   0.7500  -0.0354   0.0762  -0.0790   0.1042   0.0146   0.1118   2.0827   0.9776   2.6073   1.1378 -0.5245621 1.500059 
1 1 1   10   10   75 o   4.0981   0.7289   0.1960   0.0610   0.2570   0.0882   0.1399   0.0845   4.7385   0.9641   3.4577   1.0935 1.280799 1.457876 
1 1 1   10   10   76 o   4.0229   0.7433   0.1939   0.0593   0.1728   0.1002   0.2053   0.0735   3.7858   1.1897   4.2600   0.8915 -0.4741263 1.486615 
1 1 1   10   10   77 o   2.3404   0.6900   0.0285   0.0533   0.0034   0.0875   0.0433   0.0672   2.2977   1.0046   2.3832   0.9462 -0.8550549E-01 1.380022 
1 1 1   10   10   78 o   6.4155   0.3071   0.4604   0.0336   0.3412   0.0627   0.5084   0.0398   5.7353   0.5464   7.0956   0.2804 -1.360257 0.6141039 
1 1 1   10   11    0 o  297.860   2.4141  887.651   20.332  887.651   20.332  887.651   20.332  297.860   3.4140  297.860   3.4140 0.000000 0.000000 
1 1 1   10   11    1 o  490.866   2.8764  2410.13   28.238  2399.00   39.731  2421.49   40.140  489.721   4.0565  492.010   4.0792 -2.289032 5.752867 
1 1 1   10   11    2 o  390.390   2.1352  1524.27   16.671  1519.86   23.497  1528.74   23.657  389.821   3.0138  390.958   3.0255 -1.137238 4.270435 
1 1 1   10   11    3 o  209.229   1.8489  439.396   7.5804  429.806   11.918  445.912   9.8235  207.302   2.8746  211.156   2.3261 -3.853943 3.697865 
1 1 1   10   11    4 o  788.240   3.8758  6216.79   61.102  6213.34   86.356  6220.25   86.467  788.021   5.4793  788.459   5.4833 -0.4378052 7.751691 
1 1 1   10   11    5 o  565.179   2.8997  3192.42   32.705  3153.26   44.669  3237.67   48.015  561.452   3.9780  568.907   4.2199 -7.454651 5.799333 
1 1 1   10   11    6 f  348.262   1.8761  1213.03   13.067  1211.74   18.467  1214.33   18.493  348.076   2.6528  348.448   2.6536 -0.3728027 3.752169 
1 1 1   10   11    7 o  308.025   1.7150  948.793   10.565  940.685   14.819  957.173   15.065  306.687   2.4159  309.363   2.4349 -2.675873 3.430078 
1 1 1   10   11    8 o   43.665   3.2160   19.293   2.7616   15.272   3.9090   23.300   3.9021   39.068   5.0028   48.262   4.0426 -9.193256 6.432013 
1 1 1   10   11    9 o  632.956   3.2994  4007.97   41.585  4011.63   61.778  4004.94   56.233  633.206   4.8782  632.707   4.4439 0.4997559 6.598808 
1 1 1   10   11   10 o  296.793   1.6772  880.860   9.9544  873.103   13.959  888.887   14.199  295.464   2.3623  298.122   2.3814 -2.658356 3.354321 
1 1 1   10   11   11 o  344.127   1.8560  1184.40   12.774  1179.61   18.000  1189.27   18.129  343.425   2.6207  344.828   2.6288 -1.402924 3.711950 
1 1 1   10   11   12 o  275.240   1.7168  755.122   9.3268  773.218   14.484  742.301   12.191  278.044   2.6046  272.435   2.2374 5.609375 3.433616 
1 1 1   10   11   13 o  230.621   1.5740  532.088   7.2494  534.985   10.003  528.884   10.521  231.283   2.1625  229.959   2.2876 1.324112 3.147922 
1 1 1   10   11   14 o  565.060   2.8245  3194.07   31.918  3176.15   44.841  3212.47   45.444  563.455   3.9791  566.665   4.0098 -3.210266 5.649020 
1 1 1   10   11   15 o  397.577   2.3902  1580.47   18.889  1587.31   28.357  1575.02   25.325  398.342   3.5594  396.811   3.1910 1.531738 4.780403 
1 1 1   10   11   16 o  626.789   3.1773  3930.51   39.789  3923.80   55.012  3937.87   57.620  626.236   4.3922  627.342   4.5924 -1.105469 6.354670 
1 1 1   10   11   17 o  412.956   2.1326  1705.41   17.609  1721.62   25.223  1689.99   24.596  414.870   3.0398  411.043   2.9919 3.826996 4.265240 
1 1 1   10   11   18 o  538.774   2.9705  2902.37   31.806  2921.45   47.813  2887.22   42.599  540.346   4.4243  537.202   3.9649 3.143555 5.940962 
1 1 1   10   11   19 o   57.597   2.5890   32.988   2.9712   37.247   4.3819   29.363   4.0425   61.018   3.5906   54.176   3.7309 6.842140 5.178032 
1 1 1   10   11   20 o  357.503   1.9727  1278.24   14.103  1265.82   19.773  1291.11   20.121  355.735   2.7792  359.270   2.8002 -3.535126 3.945318 
1 1 1   10   11   21 f  633.807   3.4345  4020.81   43.536  4024.03   61.663  4017.62   61.475  634.059   4.8625  633.556   4.8516 0.5031738 6.868912 
1 1 1   10   11   22 o  289.446   2.3926  834.855   12.657  830.002   15.075  846.453   23.304  288.055   2.6167  290.837   4.0063 -2.782257 4.785135 
1 1 1   10   11   23 o  374.510   2.2402  1403.20   16.779  1395.63   23.626  1410.90   23.833  373.491   3.1629  375.529   3.1732 -2.037811 4.480325 
1 1 1   10   11   24 f  108.127   1.8548  116.934   4.0101  117.995   5.7435  115.925   5.6015  108.605   2.6442  107.649   2.6017 0.9560013 3.709578 
1 1 1   10   11   25 o  167.871   1.4182  281.936   4.7602  278.327   6.7783  285.449   6.6866  166.810   2.0317  168.932   1.9791 -2.122101 2.836318 
1 1 1   10   11   26 o  207.410   1.8070  431.126   7.4183  435.614   9.8383  425.211   11.294  208.671   2.3574  206.149   2.7392 2.521500 3.613954 
1 1 1   10   11   27 o  206.951   1.4867  429.683   6.0710  436.215   7.9920  420.770   9.3350  208.824   1.9136  205.079   2.2759 3.744125 2.973497 
1 1 1   10   11   28 o   56.258   1.7223   31.742   1.8816   31.981   2.3951   31.357   3.0410   56.539   2.1181   55.976   2.7163 0.5624466 3.444551 
1 1 1   10   11   29 o  202.614   1.3270  410.694   5.3772  412.846   7.5805  408.515   7.6287  203.148   1.8658  202.079   1.8876 1.069290 2.654044 
1 1 1   10   11   30 o  291.939   1.6353  852.979   9.5464  839.237   13.540  866.562   13.462  289.599   2.3377  294.280   2.2872 -4.680939 3.270514 
1 1 1   10   11   31 o  292.211   1.5227  854.210   8.8959  845.754   12.400  863.177   12.769  290.723   2.1327  293.698   2.1739 -2.975433 3.045322 
1 1 1   10   11   32 o  152.349   0.9834  232.171   2.9950  232.091   4.1731  232.257   4.3011  152.322   1.3698  152.375   1.4113 -0.5296326E-01 1.966805 
1 1 1   10   11   33 o   38.976   1.5473   15.212   1.1991   15.271   1.6126   15.139   1.7934   39.062   2.0641   38.890   2.3058 0.1718559 3.094696 
1 1 1   10   11   34 o   79.971   0.9523   63.591   1.5017   61.762   1.9532   66.235   2.3485   78.576   1.2429   81.366   1.4432 -2.790581 1.904619 
1 1 1   10   11   35 o   84.773   0.8519   71.802   1.4404   70.717   1.9599   73.077   2.1243   84.079   1.1655   85.468   1.2427 -1.389038 1.703739 
1 1 1   10   11   36 o  104.971   0.9023  110.080   1.8861  108.575   2.5436  111.918   2.8110  104.177   1.2208  105.765   1.3289 -1.587280 1.804518 
1 1 1   10   11   37 o   73.304   0.9894   53.825   1.4464   52.978   2.1191   54.565   1.9790   72.762   1.4562   73.847   1.3399 -1.085899 1.978860 
1 1 1   10   11   38 o  132.140   0.9599  174.412   2.5097  176.826   3.8536  172.634   3.3073  132.927   1.4495  131.354   1.2589 1.573013 1.919897 
1 1 1   10   11   39 o   92.879   0.7681   86.160   1.4195   84.896   1.9076   87.728   2.1251   92.119   1.0354   93.639   1.1347 -1.520164 1.536101 
1 1 1   10   11   40 o   67.347   0.7284   45.047   0.9736   42.897   1.2867   47.926   1.4891   65.482   0.9825   69.211   1.0758 -3.728920 1.456891 
1 1 1   10   11   41 o   69.764   0.7031   48.705   0.9805   49.071   1.3663   48.317   1.4078   70.034   0.9754   69.493   1.0129 0.5412292 1.406247 
1 1 1   10   11   42 o   70.927   0.6912   50.367   0.9784   50.892   1.3448   49.776   1.4263   71.321   0.9428   70.532   1.0111 0.7888260 1.382414 
1 1 1   10   11   43 o  140.780   0.9312  198.555   2.6180  201.523   3.6223  195.308   3.7881  141.887   1.2765  139.673   1.3561 2.214325 1.862341 
1 1 1   10   11   44 o   82.257   0.8990   67.158   1.4571   64.550   1.8878   71.002   2.2917   80.304   1.1754   84.209   1.3607 -3.904488 1.798085 
1 1 1   10   11   45 o   71.150   0.8169   50.702   1.1618   51.665   1.6266   49.699   1.6600   71.842   1.1321   70.459   1.1780 1.383095 1.633802 
1 1 1   10   11   46 o   40.646   1.0316   16.630   0.8346   18.088   1.1635   15.086   1.1978   42.494   1.3691   38.798   1.5436 3.695953 2.063245 
1 1 1   10   11   47 o   83.071   0.7446   69.076   1.2363   68.761   1.7148   69.418   1.7840   82.876   1.0345   83.267   1.0713 -0.3911591 1.489252 
1 1 1   10   11   48 o   12.212   2.4402   1.5382   0.6570   2.1779   0.9094   0.8397   0.9502   14.388   3.2385   10.037   3.6512 4.351581 4.880476 
1 1 1   10   11   49 o   17.695   1.7839   3.1465   0.6301   2.9669   0.8585   3.3563   0.9276   17.151   2.5027   18.239   2.5429 -1.088312 3.567878 
1 1 1   10   11   50 o   89.182   0.6429   79.669   1.1464   81.315   1.6122   77.985   1.6304   90.116   0.8945   88.247   0.9237 1.868591 1.285862 
1 1 1   10   11   51 o   31.412   0.8506   9.9642   0.5293   10.519   0.7138   9.2859   0.7889   32.397   1.1016   30.426   1.2965 1.971878 1.701292 
1 1 1   10   11   52 o   31.495   0.7927   9.9104   0.4953   9.6657   0.6564   10.234   0.7548   31.050   1.0569   31.939   1.1817 -0.8895092 1.585379 
1 1 1   10   11   53 o   60.438   0.5507   36.423   0.6622   35.066   0.8855   38.146   0.9974   59.170   0.7483   61.706   0.8082 -2.535286 1.101427 
1 1 1   10   11   54 f   17.545   1.1231   3.0786   0.3906   2.9327   0.5140   3.2778   0.6009   17.064   1.5060   18.025   1.6667 -0.9615307 2.246264 
1 1 1   10   11   55 o   29.115   0.6704   8.5226   0.3854   8.6002   0.5074   8.4168   0.5925   29.281   0.8664   28.950   1.0233 0.3313885 1.340820 
1 1 1   10   11   56 o   21.775   0.7545   4.7550   0.3234   4.6928   0.4202   4.8455   0.5064   21.611   0.9722   21.939   1.1542 -0.3274632 1.509058 
1 1 1   10   11   57 o   27.396   0.5564   7.5358   0.3006   7.5437   0.3936   7.5247   0.4656   27.422   0.7177   27.370   0.8505 0.5232811E-01 1.112891 
1 1 1   10   11   58 o   13.690   0.9519   1.9219   0.2556   2.0270   0.3360   1.7775   0.3937   14.161   1.1864   13.220   1.4890 0.9407892 1.903842 
1 1 1   10   11   59 o   20.333   0.5959   4.2030   0.2376   4.4008   0.3114   3.9276   0.3675   20.925   0.7441   19.740   0.9309 1.185078 1.191741 
1 1 1   10   11   60 o   18.391   0.6525   3.4844   0.2220   3.6057   0.2699   3.2310   0.3902   18.932   0.7129   17.851   1.0930 1.081707 1.304939 
1 1 1   10   11   61 o   33.529   0.3481   11.314   0.2255   11.410   0.2848   11.152   0.3691   33.736   0.4221   33.323   0.5538 0.4132080 0.6962752 
1 1 1   10   11   62 o   29.231   0.3403   8.6499   0.1941   8.9248   0.2507   8.2392   0.3065   29.829   0.4203   28.633   0.5353 1.195549 0.6805584 
1 1 1   10   11   63 o   12.011   0.5008   1.5198   0.1130   1.2544   0.1859   1.6752   0.1423   11.120   0.8361   12.902   0.5515 -1.782501 1.001622 
1 1 1   10   11   64 o   21.101   0.2109   4.5210   0.0842   4.2815   0.1427   4.6492   0.1044   20.658   0.3453   21.544   0.2423 -0.8867168 0.4218144 
1 1 1   10   11   65 o   5.4279   1.0929   0.3351   0.1249   0.3763   0.1592   0.2691   0.2015   5.8355   1.3835   5.0204   1.6922 0.8150940 2.185760 
1 1 1   10   11   66 o   4.1071   1.0345   0.1599   0.1072   0.1134   0.1409   0.2236   0.1651   3.6550   1.3908   4.5593   1.5317 -0.9043102 2.068919 
1 1 1   10   11   67 o   6.8305   0.8444   0.4775   0.0902   0.4561   0.1003   0.5673   0.2058   6.6530   0.7540   7.0081   1.5111 -0.3550920 1.688761 
1 1 1   10   11   68 o   12.436   0.4720   1.6471   0.1105   1.7899   0.1388   1.4007   0.1824   13.263   0.5234   11.609   0.7855 1.654290 0.9439021 
1 1 1   10   11   69 o   3.3626   1.0148   0.0429   0.1189   0.0016   0.1546   0.1028   0.1861   3.0104   1.3256   3.7149   1.5370 -0.7045443 2.029690 
1 1 1   10   11   70 o   6.8350   0.8451   0.5341   0.1123   0.4612   0.1491   0.6296   0.1708   6.2360   1.2398   7.4340   1.1487 -1.198002 1.690131 
1 1 1   10   11   71 o   3.3097   0.9416   0.1039   0.0950   0.0905   0.1273   0.1207   0.1427   3.1769   1.2865   3.4424   1.3752 -0.2654748 1.883151 
1 1 1   10   11   72 o   8.6368   0.4844   0.7944   0.0830   0.8491   0.1136   0.7317   0.1216   8.9937   0.6317   8.2798   0.7344 0.7138672 0.9687315 
1 1 1   10   11   73 o   5.0741   0.6876   0.2955   0.0677   0.3584   0.0950   0.2305   0.0966   5.7472   0.8261   4.4009   1.0994 1.346300 1.375150 
1 1 1   10   11   74 o   4.7409   0.6692   0.2592   0.0619   0.3429   0.0874   0.1745   0.0878   5.6493   0.7731   3.8326   1.0924 1.816676 1.338315 
1 1 1   10   11   75 o   5.4020   0.4908   0.3091   0.0530   0.3232   0.0760   0.2958   0.0739   5.5242   0.6880   5.2798   0.7002 0.2444506 0.9815957 
1 1 1   10   11   76 o   4.0235   0.6765   0.1869   0.0529   0.1821   0.0839   0.1901   0.0681   3.9335   1.0479   4.1136   0.8558 -0.1800978 1.352957 
1 1 1   10   11   77 o   2.2716   0.6722   0.0243   0.0510   0.0025   0.0820   0.0381   0.0651   2.2293   0.9737   2.3139   0.9271 -0.8463168E-01 1.344492 
1 1 1   10   11   78 o   2.4792   0.6681   0.0516   0.0446   0.0742   0.0738   0.0386   0.0560   2.7365   1.0145   2.2219   0.8695 0.5145874 1.336120 
1 1 1   10   12    0 o  184.407   1.8596  340.294   9.6950  340.294   9.6950  340.294   9.6950  184.407   2.6299  184.407   2.6299 0.000000 0.000000 
1 1 1   10   12    1 o  233.886   1.4802  546.119   6.9157  528.477   9.5001  566.008   10.087  229.875   2.0664  237.897   2.1200 -8.022141 2.960454 
1 1 1   10   12    2 o  165.501   1.6095  274.551   5.3013  267.321   7.8409  280.638   7.1951  163.489   2.3980  167.514   2.1476 -4.024994 3.219092 
1 1 1   10   12    3 o  249.371   1.8707  621.956   9.3300  620.935   13.161  622.989   13.228  249.166   2.6411  249.577   2.6502 -0.4116058 3.741461 
1 1 1   10   12    4 o   97.717   1.6868   95.468   3.2958   92.491   4.6189   98.556   4.7042   96.166   2.4016   99.269   2.3694 -3.103180 3.373651 
1 1 1   10   12    5 o   32.045   4.5739   10.649   2.8286   10.796   4.0211   10.505   3.9797   32.272   6.4581   31.817   6.4789 0.4547310 9.147820 
1 1 1   10   12    6 o  299.864   1.6924  899.191   10.148  891.776   14.226  906.874   14.482  298.605   2.3821  301.122   2.4046 -2.516693 3.384710 
1 1 1   10   12    7 o  304.851   2.1332  929.846   12.984  934.654   17.867  924.466   18.900  305.688   2.9224  304.014   3.1084 1.674683 4.266454 
1 1 1   10   12    8 o  220.128   1.8488  484.274   8.1059  488.709   12.046  480.604   10.958  221.047   2.7249  219.209   2.4994 1.837311 3.697521 
1 1 1   10   12    9 f   91.157   1.7851   83.051   3.2523   78.789   4.5399   87.544   4.6614   88.756   2.5575   93.557   2.4912 -4.801559 3.570290 
1 1 1   10   12   10 o  425.315   2.1987  1809.39   18.703  1811.61   26.491  1807.17   26.410  425.576   3.1124  425.054   3.1066 0.5218506 4.397488 
1 1 1   10   12   11 o  376.796   2.0838  1421.45   15.670  1397.17   22.803  1443.17   21.571  373.741   3.0506  379.850   2.8394 -6.108612 4.167544 
1 1 1   10   12   12 o  347.894   2.2698  1210.00   15.519  1207.20   20.147  1214.08   24.337  347.408   2.8995  348.379   3.4928 -0.9713135 4.539520 
1 1 1   10   12   13 o  146.436   1.6415  214.468   4.8075  214.121   6.8063  214.813   6.7912  146.318   2.3259  146.554   2.3170 -0.2362976 3.282989 
1 1 1   10   12   14 o  223.808   1.4709  501.050   6.5829  491.910   9.3347  510.093   9.2849  221.777   2.1045  225.839   2.0556 -4.062317 2.941888 
1 1 1   10   12   15 o  308.012   1.7920  948.866   10.991  948.628   14.864  949.153   16.325  307.972   2.4132  308.051   2.6498 -0.7974243E-01 3.583990 
1 1 1   10   12   16 o  145.414   1.5431  211.480   4.4875  211.965   6.3728  211.003   6.3202  145.579   2.1888  145.249   2.1756 0.3305817 3.086123 
1 1 1   10   12   17 o  437.935   2.5440  1916.45   21.986  1905.03   28.796  1932.41   34.044  436.388   3.2994  439.482   3.8732 -3.093994 5.087988 
1 1 1   10   12   18 o  149.274   1.8317  221.954   5.2668  226.302   8.7534  219.487   6.5940  150.410   2.9098  148.138   2.2256 2.272614 3.663412 
1 1 1   10   12   19 f  255.363   1.7124  652.144   8.7442  657.620   12.506  646.907   12.231  256.411   2.4387  254.314   2.4047 2.096420 3.424869 
1 1 1   10   12   20 o  188.760   1.5551  356.430   5.8614  355.433   8.5269  357.322   8.0705  188.508   2.2617  189.011   2.1349 -0.5027466 3.110169 
1 1 1   10   12   21 o  215.367   1.4723  463.839   6.3394  467.207   9.0987  460.661   8.8376  216.127   2.1049  214.608   2.0590 1.518448 2.944534 
1 1 1   10   12   22 o  350.539   2.5699  1225.41   17.471  1212.60   22.093  1246.78   28.542  348.132   3.1731  352.947   4.0433 -4.815125 5.139753 
1 1 1   10   12   23 o  290.948   1.8402  846.821   10.707  843.644   15.075  850.057   15.212  290.397   2.5955  291.499   2.6092 -1.101196 3.680306 
1 1 1   10   12   24 o  118.923   1.5790  141.785   3.7463  135.755   5.4167  147.314   5.1870  116.492   2.3249  121.353   2.1371 -4.861664 3.157949 
1 1 1   10   12   25 o  160.458   1.3047  257.512   4.1866  255.501   5.8707  259.593   5.9722  159.821   1.8366  161.095   1.8536 -1.274261 2.609429 
1 1 1   10   12   26 o  140.496   1.4856  197.222   4.1718  205.059   6.0311  190.032   5.7767  143.168   2.1063  137.823   2.0957 5.345337 2.971262 
1 1 1   10   12   27 o  264.700   1.5109  700.956   7.9983  706.729   11.355  695.272   11.268  265.781   2.1361  263.618   2.1373 2.163208 3.021713 
1 1 1   10   12   28 o  192.012   1.2984  368.763   4.9698  369.627   7.3363  368.030   6.7562  192.217   1.9083  191.807   1.7612 0.4097443 2.596836 
1 1 1   10   12   29 o  262.078   1.5829  687.561   8.2919  695.726   11.568  678.933   11.891  263.682   2.1936  260.474   2.2826 3.208527 3.165829 
1 1 1   10   12   30 o  171.378   1.3283  293.195   4.5006  298.205   6.9358  289.551   5.9150  172.633   2.0088  170.123   1.7384 2.510284 2.656592 
1 1 1   10   12   31 o  303.346   1.7189  921.527   10.384  916.417   15.391  925.797   14.068  302.559   2.5434  304.132   2.3128 -1.573090 3.437749 
1 1 1   10   12   32 o  104.206   0.9274  108.644   1.9317  113.218   2.7401  104.126   2.7237  106.387   1.2878  102.024   1.3348 4.362350 1.854777 
1 1 1   10   12   33 o  110.357   0.9029  121.849   1.9925  122.775   2.7950  120.892   2.8411  110.784   1.2615  109.930   1.2922 0.8536682 1.805873 
1 1 1   10   12   34 o   84.059   0.9306   70.733   1.5592   71.207   2.1227   70.178   2.2977   84.366   1.2580   83.751   1.3718 0.6150589 1.861276 
1 1 1   10   12   35 o   22.486   2.1245   5.1797   0.9253   5.5927   1.1990   4.5715   1.4550   23.627   2.5373   21.345   3.4083 2.281935 4.249025 
1 1 1   10   12   36 o   76.038   0.8412   57.736   1.2725   56.835   1.7076   58.860   1.9082   75.374   1.1328   76.702   1.2439 -1.327888 1.682396 
1 1 1   10   12   37 o   80.879   0.9538   65.145   1.5069   64.044   1.9259   66.884   2.4200   80.007   1.2036   81.751   1.4801 -1.744255 1.907692 
1 1 1   10   12   38 o  101.307   0.7696  102.682   1.5583  102.705   2.1632  102.658   2.2466  101.320   1.0675  101.295   1.1089 0.2509308E-01 1.539250 
1 1 1   10   12   39 o   27.991   1.3475   8.0887   0.7282   9.0639   0.9527   6.7182   1.1294   30.090   1.5832   25.892   2.1809 4.197466 2.694992 
1 1 1   10   12   40 o  144.882   0.9127  210.080   2.6442  210.165   3.7080  209.991   3.7716  144.913   1.2794  144.851   1.3019 0.6224060E-01 1.825312 
1 1 1   10   12   41 o   92.290   0.7421   85.211   1.3696   86.047   1.9583   84.411   1.9163   92.733   1.0559   91.847   1.0432 0.8853531 1.484296 
1 1 1   10   12   42 o   94.157   0.6965   88.706   1.3116   89.204   1.8605   88.215   1.8492   94.419   0.9852   93.894   0.9847 0.5247116 1.392980 
1 1 1   10   12   43 o  129.463   0.7878  167.735   2.0398  168.975   2.9061  166.531   2.8638  129.934   1.1183  128.992   1.1101 0.9422150 1.575692 
1 1 1   10   12   44 o   15.966   1.5785   2.7111   0.4618   3.0340   0.5879   2.1910   0.7462   17.399   1.6896   14.534   2.6668 2.865081 3.156996 
1 1 1   10   12   45 o  128.255   0.7789  164.691   1.9954  165.032   2.7560  164.316   2.8927  128.398   1.0732  128.112   1.1290 0.2857666 1.557707 
1 1 1   10   12   46 o   92.633   0.7581   85.924   1.4042   86.511   1.9693   85.316   2.0029   92.957   1.0592   92.310   1.0849 0.6466064 1.516229 
1 1 1   10   12   47 o   26.938   1.3246   7.3035   0.7116   7.5643   0.9808   7.0138   1.0339   27.452   1.7864   26.425   1.9563 1.027658 2.649209 
1 1 1   10   12   48 o   54.080   0.8040   29.320   0.8683   28.846   1.2577   29.752   1.2002   53.659   1.1720   54.501   1.1010 -0.8423996 1.608039 
1 1 1   10   12   49 o   67.248   0.6732   45.304   0.9051   45.896   1.2664   44.686   1.2940   67.699   0.9353   66.797   0.9686 0.9019394 1.346493 
1 1 1   10   12   50 o   37.873   0.8254   14.375   0.6236   14.320   0.8510   14.438   0.9164   37.799   1.1257   37.948   1.2075 -0.1491814 1.650820 
1 1 1   10   12   51 f   23.666   1.0422   5.6929   0.4869   6.1713   0.6566   5.1089   0.7256   24.794   1.3242   22.538   1.6097 2.255753 2.084329 
1 1 1   10   12   52 o   18.743   1.3192   3.5525   0.4912   3.4905   0.7352   3.6025   0.6600   18.584   1.9781   18.902   1.7460 -0.3178272 2.638437 
1 1 1   10   12   53 o   27.458   0.7646   7.5482   0.4156   7.4394   0.5482   7.6951   0.6374   27.233   1.0065   27.683   1.1512 -0.4507999 1.529150 
1 1 1   10   12   54 f   54.903   0.5015   30.192   0.5485   30.098   0.7429   30.306   0.8132   54.813   0.6777   54.993   0.7394 -0.1800842 1.002971 
1 1 1   10   12   55 o   38.624   0.6070   14.971   0.4688   14.629   0.6610   15.318   0.6651   38.178   0.8656   39.069   0.8512 -0.8905373 1.214006 
1 1 1   10   12   56 o   34.304   0.5082   11.814   0.3467   11.911   0.4669   11.696   0.5175   34.466   0.6774   34.142   0.7579 0.3235283 1.016482 
1 1 1   10   12   57 f   23.024   0.6211   5.3228   0.2792   5.2928   0.3576   5.3696   0.4470   22.955   0.7788   23.093   0.9678 -0.1380043 1.242261 
1 1 1   10   12   58 o   13.966   0.9186   2.0420   0.2478   2.3337   0.3277   1.6522   0.3788   15.200   1.0781   12.731   1.4877 2.468406 1.837259 
1 1 1   10   12   59 o   14.408   0.7442   2.0853   0.2084   2.0361   0.2637   2.1671   0.3400   14.203   0.9285   14.614   1.1632 -0.4110489 1.488335 
1 1 1   10   12   60 o   13.716   0.7572   1.9438   0.1961   2.0187   0.2431   1.8048   0.3315   14.137   0.8599   13.295   1.2466 0.8426676 1.514431 
1 1 1   10   12   61 o   7.6076   1.1653   0.6015   0.1697   0.4972   0.2168   0.7668   0.2728   6.7791   1.6190   8.4361   1.6766 -1.657031 2.330683 
1 1 1   10   12   62 o   6.9107   1.1499   0.5176   0.1566   0.4471   0.2140   0.5987   0.2297   6.3971   1.6592   7.4243   1.5926 -1.027220 2.299865 
1 1 1   10   12   63 o   15.334   0.4096   2.3756   0.1246   2.4087   0.1668   2.3338   0.1875   15.464   0.5395   15.204   0.6165 0.2593727 0.8192085 
1 1 1   10   12   64 o   11.036   0.3933   1.2238   0.0567   1.2385   0.1627   1.2218   0.0605   11.032   0.7374   11.040   0.2741 -0.7742882E-02 0.7866985 
1 1 1   10   12   65 o   4.4157   1.0292   0.1865   0.1191   0.3353   0.1637   0.0194   0.1735   5.4600   1.4675   3.3713   1.4433 2.088705 2.058305 
1 1 1   10   12   66 o   13.241   0.1689   1.7552   0.0445   1.7874   0.0666   1.7292   0.0598   13.349   0.2494   13.133   0.2277 0.2157650 0.3377154 
1 1 1   10   12   67 o   5.0038   1.1601   0.2886   0.1425   0.4067   0.1944   0.1517   0.2094   5.8284   1.6139   4.1792   1.6669 1.649220 2.320149 
1 1 1   10   12   68 o   4.2058   1.1151   0.1665   0.1397   0.3010   0.1867  -0.0043   0.2105   4.9843   1.6291   3.4273   1.5232 1.556963 2.230244 
1 1 1   10   12   69 o   6.8227   0.8192   0.5372   0.1044   0.5616   0.1329   0.4980   0.1689   7.2087   0.9218   6.4367   1.3545 0.7719569 1.638400 
1 1 1   10   12   70 o   8.1279   0.6386   0.7558   0.0939   0.8092   0.1143   0.6452   0.1645   8.7665   0.6520   7.4893   1.0982 1.277159 1.277184 
1 1 1   10   12   71 o   3.0013   0.8903   0.0622   0.0898   0.0712   0.1183   0.0499   0.1379   3.0003   1.2314   3.0022   1.2860 -0.1949310E-02 1.780529 
1 1 1   10   12   72 o   9.1281   0.4751   0.8632   0.0859   1.0406   0.1320   0.7329   0.1131   9.9314   0.6644   8.3247   0.6794 1.606683 0.9502245 
1 1 1   10   12   73 o   7.3804   0.4632   0.5838   0.0666   0.6326   0.0877   0.5171   0.1025   7.8015   0.5621   6.9593   0.7363 0.8421354 0.9263490 
1 1 1   10   12   74 o   2.1162   0.6910  -0.0532   0.0686  -0.0724   0.0947  -0.0319   0.0995   1.9947   0.9355   2.2377   1.0172 -0.2430054 1.382004 
1 1 1   10   12   75 o   2.5920   0.7422   0.0490   0.0599   0.0506   0.0831   0.0474   0.0863   2.5914   1.0436   2.5926   1.0557 -0.1209497E-02 1.484452 
1 1 1   10   12   76 o   2.8070   0.7307   0.0767   0.0572   0.0216   0.0891   0.1153   0.0746   2.4325   1.0375   3.1815   1.0292 -0.7489552 1.461376 
1 1 1   10   12   77 o   4.5167   0.5114   0.2210   0.0443   0.2711   0.0635   0.1736   0.0618   5.0844   0.6248   3.9491   0.8098 1.135232 1.022790 
1 1 1   10   13    0 o   21.075   6.5844   6.4031   4.0977   6.4031   4.0977   6.4031   4.0977   21.075   9.3117   21.075   9.3117 0.000000 0.000000 
1 1 1   10   13    1 o  393.922   2.1184  1552.01   16.671  1554.36   24.153  1549.86   23.040  394.205   3.0635  393.639   2.9266 0.5657654 4.236722 
1 1 1   10   13    2 o  286.397   1.6494  820.273   9.4473  826.905   13.450  813.816   13.272  287.539   2.3389  285.254   2.3264 2.284546 3.298878 
1 1 1   10   13    3 o  497.204   2.5232  2472.88   25.091  2481.80   35.640  2464.12   35.329  498.092   3.5777  496.316   3.5591 1.776398 5.046490 
1 1 1   10   13    4 o  556.232   3.0592  3095.23   34.030  3115.48   48.471  3075.54   47.789  558.025   4.3431  554.439   4.3097 3.585815 6.118459 
1 1 1   10   13    5 o  309.051   1.7307  955.262   10.697  951.240   15.089  959.325   15.168  308.397   2.4463  309.705   2.4487 -1.307678 3.461326 
1 1 1   10   13    6 o  330.558   1.8095  1092.21   11.957  1072.09   16.609  1113.86   17.228  327.400   2.5366  333.715   2.5812 -6.315002 3.618946 
1 1 1   10   13    7 o  221.620   1.6692  491.080   7.3923  487.785   10.232  494.679   10.692  220.842   2.3165  222.396   2.4039 -1.553909 3.338357 
1 1 1   10   13    8 o  673.541   3.4992  4534.80   46.860  4583.27   70.356  4496.16   62.823  676.750   5.1981  670.333   4.6860 6.416077 6.998424 
1 1 1   10   13    9 o  414.633   2.1575  1719.26   17.888  1700.44   25.013  1738.97   25.592  412.312   3.0333  416.955   3.0689 -4.643219 4.315011 
1 1 1   10   13   10 o  417.344   2.1670  1742.09   18.086  1751.62   25.767  1732.84   25.393  418.467   3.0788  416.220   3.0504 2.247620 4.334031 
1 1 1   10   13   11 o  319.514   1.9178  1020.67   12.248  1008.66   17.001  1033.64   17.661  317.561   2.6768  321.467   2.7470 -3.906372 3.835500 
1 1 1   10   13   12 o  238.024   1.8489  566.811   8.7995  557.412   12.514  576.005   12.376  236.071   2.6504  239.977   2.5787 -3.906189 3.697834 
1 1 1   10   13   13 o  151.464   1.4328  229.440   4.3404  231.517   6.1509  227.380   6.1256  152.147   2.0214  150.781   2.0313 1.365799 2.865656 
1 1 1   10   13   14 o  197.402   1.5963  390.086   6.2865  394.867   8.6189  384.652   9.1893  198.697   2.1688  196.108   2.3429 2.589355 3.192682 
1 1 1   10   13   15 o  179.209   1.7365  320.963   6.2208  313.204   8.6301  329.354   8.9750  176.957   2.4385  181.462   2.4730 -4.504395 3.472999 
1 1 1   10   13   16 o  667.925   3.6117  4465.26   48.241  4494.63   68.810  4436.87   67.651  670.082   5.1345  665.769   5.0807 4.312256 7.223306 
1 1 1   10   13   17 o  232.786   1.5656  542.016   7.2887  536.356   10.304  547.684   10.311  231.570   2.2249  234.003   2.2032 -2.433105 3.131202 
1 1 1   10   13   18 o  194.823   1.4880  379.675   5.7911  378.784   8.3889  380.486   8.0045  194.603   2.1554  195.042   2.0520 -0.4386139 2.975955 
1 1 1   10   13   19 o   70.428   2.1568   49.585   3.0351   46.603   4.2329   52.739   4.3541   68.250   3.1010   72.606   2.9985 -4.355522 4.313581 
1 1 1   10   13   20 o  203.577   1.6402  414.760   6.6260  412.915   10.005  416.202   8.8435  203.170   2.4622  203.985   2.1677 -0.8144836 3.280406 
1 1 1   10   13   21 o   94.865   1.6632   90.233   3.1460   93.283   4.3297   86.821   4.5789   96.569   2.2418   93.161   2.4575 3.407463 3.326428 
1 1 1   10   13   22 o  286.569   1.8278  821.686   10.412  822.343   13.974  820.865   15.610  286.706   2.4370  286.433   2.7249 0.2726440 3.655696 
1 1 1   10   13   23 o  121.411   1.4751  147.488   3.5606  147.190   5.3319  147.728   4.7834  121.297   2.1979  121.524   1.9681 -0.2263718 2.950264 
1 1 1   10   13   24 o  250.183   1.4665  626.165   7.3379  627.333   10.395  625.005   10.360  250.415   2.0755  249.950   2.0725 0.4650421 2.933045 
1 1 1   10   13   25 o  168.960   1.2178  285.631   4.1142  290.267   5.7873  280.895   5.8499  170.347   1.6987  167.573   1.7455 2.773941 2.435598 
1 1 1   10   13   26 o  178.839   1.2889  319.843   4.6091  330.032   6.5792  310.023   6.4591  181.635   1.8111  176.042   1.8345 5.593033 2.577897 
1 1 1   10   13   27 o  262.777   1.5979  689.136   8.3622  672.157   11.259  710.024   12.488  259.184   2.1720  266.371   2.3441 -7.187897 3.195709 
1 1 1   10   13   28 o  151.307   1.1469  228.999   3.4702  224.501   4.8816  233.594   4.9341  149.805   1.6293  152.809   1.6145 -3.004242 2.293728 
1 1 1   10   13   29 o   97.241   1.1143   94.373   2.1623   91.442   2.9446   97.803   3.1856   95.607   1.5400   98.875   1.6109 -3.268127 2.228579 
1 1 1   10   13   30 o  185.060   1.2061  342.507   4.4629  349.117   6.3984  336.244   6.2279  186.798   1.7126  183.323   1.6986 3.475433 2.412160 
1 1 1   10   13   31 o   72.611   1.1923   52.735   1.7311   53.831   2.4774   51.688   2.4199   73.348   1.6888   71.873   1.6835 1.474518 2.384533 
1 1 1   10   13   32 o   59.578   1.2200   35.635   1.4486   37.343   1.9984   33.744   2.1028   61.089   1.6356   58.066   1.8107 3.023266 2.440082 
1 1 1   10   13   33 o  129.999   0.9728  169.071   2.5291  167.880   3.5521  170.295   3.6017  129.535   1.3711  130.463   1.3804 -0.9279938 1.945569 
1 1 1   10   13   34 o   43.086   1.2171   18.299   1.0406   16.264   1.3723   21.052   1.5962   40.311   1.7021   45.862   1.7402 -5.551365 2.434258 
1 1 1   10   13   35 o  100.953   0.8997  102.116   1.8130  104.702   2.5054   99.273   2.6268  102.299   1.2246   99.608   1.3186 2.691360 1.799495 
1 1 1   10   13   36 o   93.440   0.8111   87.319   1.5152   86.281   2.1071   88.431   2.1804   92.865   1.1345   94.014   1.1596 -1.148895 1.622291 
1 1 1   10   13   37 o  104.580   0.7930  109.277   1.6561  106.865   2.2702  112.022   2.4213  103.349   1.0983  105.811   1.1442 -2.461983 1.586008 
1 1 1   10   13   38 o  150.658   0.8993  227.122   2.7074  227.668   3.9112  226.620   3.7515  150.830   1.2965  150.486   1.2465 0.3433685 1.798519 
1 1 1   10   13   39 o   84.386   0.8177   71.290   1.3788   72.134   1.9166   70.385   1.9849   84.905   1.1287   83.867   1.1834 1.038521 1.635318 
1 1 1   10   13   40 o  232.505   1.1922  541.388   5.5428  537.788   7.7601  545.138   7.9198  231.719   1.6745  233.292   1.6974 -1.572906 2.384327 
1 1 1   10   13   41 o   91.221   0.6610   83.198   1.2038   82.282   1.6495   84.241   1.7609   90.686   0.9095   91.757   0.9596 -1.070580 1.322069 
1 1 1   10   13   42 o  100.277   0.6852  100.572   1.3738   97.875   1.9192  103.405   1.9673   98.899   0.9703  101.655   0.9676 -2.755661 1.370325 
1 1 1   10   13   43 f   31.204   0.8679   9.6007   0.5299   9.0787   0.6746   10.442   0.8565   30.116   1.1199   32.292   1.3262 -2.175894 1.735802 
1 1 1   10   13   44 o   65.960   0.7683   43.223   0.9705   44.692   1.6398   42.432   1.2040   66.806   1.2273   65.114   0.9245 1.691780 1.536516 
1 1 1   10   13   45 o   68.219   0.5891   46.563   0.8022   46.424   1.1000   46.720   1.1726   68.112   0.8075   68.326   0.8581 -0.2138443 1.178255 
1 1 1   10   13   46 o   44.506   0.5688   19.882   0.5047   20.978   0.7007   18.699   0.7277   45.786   0.7651   43.225   0.8418 2.561226 1.137549 
1 1 1   10   13   47 o   52.933   0.5237   28.036   0.5543   28.919   0.7885   27.174   0.7794   53.757   0.7334   52.109   0.7478 1.648438 1.047452 
1 1 1   10   13   48 o   32.657   1.0068   10.700   0.6562   10.706   0.9000   10.692   0.9589   32.671   1.3773   32.642   1.4687 0.2933884E-01 2.013530 
1 1 1   10   13   49 o   22.360   1.3092   5.0275   0.5853   4.9160   0.8156   5.1459   0.8404   22.105   1.8447   22.615   1.8582 -0.5101357 2.618368 
1 1 1   10   13   50 o   32.664   0.9094   10.708   0.5940   10.867   0.8388   10.549   0.8414   32.907   1.2745   32.420   1.2977 0.4875183 1.818837 
1 1 1   10   13   51 o   12.849   2.1488   1.7660   0.5428   1.6504   0.8043   1.8627   0.7355   12.442   3.2114   13.256   2.8559 -0.8134127 4.297559 
1 1 1   10   13   52 o   17.465   1.2370   3.0745   0.4296   3.0414   0.5763   3.1159   0.6446   17.367   1.6592   17.562   1.8352 -0.1949902 2.474044 
1 1 1   10   13   53 o   25.990   0.7909   6.8076   0.4082   6.9834   0.5497   6.5916   0.6095   26.373   1.0422   25.607   1.1900 0.7659492 1.581841 
1 1 1   10   13   54 o   49.852   0.6206   25.108   0.5790   25.419   0.7065   24.471   1.0106   50.358   0.7014   49.346   1.0240 1.012825 1.241236 
1 1 1   10   13   55 o   41.775   0.5135   17.537   0.4247   17.746   0.5638   17.262   0.6457   42.073   0.6700   41.477   0.7784 0.5963097 1.027025 
1 1 1   10   13   56 o   18.222   0.8272   3.2755   0.2945   3.0170   0.3725   3.7062   0.4809   17.299   1.0768   19.145   1.2561 -1.846273 1.654448 
1 1 1   10   13   57 o   11.508   1.2002   1.4129   0.2594   1.5741   0.3396   1.1872   0.4019   12.449   1.3642   10.567   1.9752 1.882065 2.400455 
1 1 1   10   13   58 o   23.772   0.4998   5.6094   0.2349   5.2403   0.3062   6.1379   0.3664   22.839   0.6703   24.705   0.7415 -1.866253 0.9995117 
1 1 1   10   13   59 o   5.3740   1.4254   0.2402   0.2073   0.2763   0.2739   0.1917   0.3171   5.4817   1.9637   5.2664   2.0667 0.2152920 2.850833 
1 1 1   10   13   60 o   19.545   0.4779   3.8619   0.1808   3.9083   0.2293   3.7856   0.2939   19.718   0.5813   19.371   0.7586 0.3471203 0.9557426 
1 1 1   10   13   61 o   18.503   0.4390   3.4426   0.1621   3.3688   0.2206   3.5292   0.2389   18.292   0.6030   18.715   0.6383 -0.4227161 0.8780751 
1 1 1   10   13   62 o   5.5224   1.2107   0.3178   0.1529   0.4459   0.2204   0.1987   0.2124   6.3550   1.7001   4.6898   1.7241 1.665216 2.421391 
1 1 1   10   13   63 o   16.383   0.3301   2.6970   0.1076   2.7480   0.1615   2.6564   0.1443   16.517   0.4888   16.249   0.4439 0.2672272 0.6602925 
1 1 1   10   13   64 o   5.2790   1.1177   0.3114   0.1290   0.2507   0.1847   0.3691   0.1801   4.8353   1.6204   5.7227   1.5399 -0.8873911 2.235370 
1 1 1   10   13   65 o   3.9637   0.9546   0.1623   0.0942   0.0879   0.1452   0.2164   0.1237   3.5022   1.3908   4.4252   1.3081 -0.9230437 1.909256 
1 1 1   10   13   66 o   17.939   0.4465   3.2967   0.1595   3.3558   0.2169   3.2270   0.2353   18.135   0.5979   17.743   0.6632 0.3921776 0.8929234 
1 1 1   10   13   67 o   5.4997   1.0895   0.3654   0.1384   0.5488   0.1901   0.1585   0.2019   6.8566   1.4329   4.1428   1.6417 2.713767 2.179092 
1 1 1   10   13   68 o   3.7264   1.1240   0.0701   0.1448   0.1716   0.2342   0.0074   0.1841   4.2147   1.7316   3.2380   1.4337 0.9766915 2.248081 
1 1 1   10   13   69 o   4.2103   1.0572   0.2200   0.1150   0.2864   0.1597   0.1483   0.1659   4.6884   1.5048   3.7322   1.4853 0.9561872 2.114388 
1 1 1   10   13   70 o   4.1691   0.9979   0.1979   0.1077   0.3551   0.1617   0.0726   0.1444   5.1729   1.4845   3.1653   1.3341 2.007633 1.995855 
1 1 1   10   13   71 o   2.2833   0.7629  -0.1226   0.0934  -0.0294   0.1340  -0.2106   0.1302   2.5935   1.1793   1.9730   0.9680 0.6204977 1.525712 
1 1 1   10   13   72 o   4.1423   0.8749   0.2178   0.0862   0.0997   0.1341   0.3011   0.1125   3.2702   1.3220   5.0145   1.1464 -1.744262 1.749807 
1 1 1   10   13   73 o   2.9569   0.8282   0.0764   0.0739   0.0444   0.1066   0.1060   0.1024   2.7413   1.1504   3.1726   1.1916 -0.4312773 1.656315 
1 1 1   10   13   74 o   2.7649   0.7810   0.0632   0.0653   0.0537   0.0959   0.0714   0.0893   2.7202   1.1111   2.8096   1.0979 -0.8942556E-01 1.562000 
1 1 1   10   13   75 o   3.8927   0.7066   0.1795   0.0567   0.1291   0.0831   0.2234   0.0775   3.3417   1.0865   4.4437   0.9036 -1.102067 1.413104 
1 1 1   10   13   76 f   3.0966   0.6753   0.0915   0.0518   0.1858   0.0786   0.0190   0.0689   4.0018   0.9866   2.1913   0.9225 1.810406 1.350700 
1 1 1   10   13   77 o   2.0157   0.6235  -0.0031   0.0482  -0.0268   0.0734   0.0149   0.0638   1.9363   0.8782   2.0950   0.8852 -0.1586989 1.246917 
1 1 1   10   14    0 o  471.756   2.9438  2226.60   39.273  2226.60   39.273  2226.60   39.273  471.756   4.1632  471.756   4.1632 0.000000 0.000000 
1 1 1   10   14    1 o  164.580   1.4793  270.848   4.8480  271.431   7.2052  270.365   6.5532  164.740   2.1868  164.419   1.9928 0.3217773 2.958654 
1 1 1   10   14    2 o  184.818   1.4958  341.620   5.5288  344.151   7.8281  339.101   7.8097  185.502   2.1100  184.135   2.1206 1.366333 2.991510 
1 1 1   10   14    3 o  344.009   1.8656  1183.60   12.835  1177.65   18.056  1189.68   18.248  343.135   2.6310  344.883   2.6456 -1.747894 3.731136 
1 1 1   10   14    4 o  342.263   1.8981  1171.74   12.979  1170.27   18.782  1173.09   17.956  342.055   2.7455  342.470   2.6216 -0.4151611 3.796124 
1 1 1   10   14    5 o  202.478   1.4237  410.020   5.7654  411.259   8.1620  408.786   8.1452  202.783   2.0125  202.173   2.0144 0.6104889 2.847451 
1 1 1   10   14    6 o   66.351   2.3589   44.006   3.1291   45.551   4.4939   42.551   4.3595   67.481   3.3298   65.220   3.3422 2.260475 4.717799 
1 1 1   10   14    7 o  205.115   1.6573  421.085   6.7908  413.822   9.7923  427.813   9.4256  203.408   2.4070  206.820   2.2787 -3.411896 3.314564 
1 1 1   10   14    8 o   89.475   1.8248   80.082   3.2651   80.640   4.5902   79.511   4.6455   89.791   2.5561   89.160   2.6051 0.6308746 3.649673 
1 1 1   10   14    9 o  221.529   1.4566  490.786   6.4533  493.758   9.1814  487.885   9.0723  222.192   2.0661  220.866   2.0538 1.325256 2.913228 
1 1 1   10   14   10 o  506.557   2.9675  2570.91   29.939  2528.26   44.212  2607.03   40.687  502.657   4.3978  510.457   3.9853 -7.799561 5.934953 
1 1 1   10   14   11 o  109.527   2.2982  120.205   5.0219  116.727   7.3003  123.329   6.9192  108.019   3.3792  111.035   3.1158 -3.015846 4.596404 
1 1 1   10   14   12 o  481.806   2.6722  2322.42   25.747  2333.50   36.720  2311.70   36.111  482.935   3.8018  480.677   3.7563 2.258301 5.344450 
1 1 1   10   14   13 o  369.408   2.6549  1362.91   19.490  1386.83   29.377  1344.09   26.048  372.289   3.9455  366.528   3.5534 5.760742 5.309764 
1 1 1   10   14   14 o  336.302   2.0305  1131.49   13.640  1133.52   18.833  1129.25   19.783  336.622   2.7973  335.981   2.9440 0.6407471 4.061059 
1 1 1   10   14   15 o  132.746   1.7972  176.233   4.7397  175.981   6.3448  176.550   7.1294  132.641   2.3917  132.851   2.6832 -0.2098083 3.594454 
1 1 1   10   14   16 o  267.352   1.7790  714.992   9.5125  716.784   13.454  713.201   13.452  267.688   2.5129  267.017   2.5189 0.6701050 3.558050 
1 1 1   10   14   17 o  439.118   2.5815  1929.30   22.669  1947.11   32.353  1912.11   31.774  441.108   3.6672  437.128   3.6344 3.980469 5.163085 
1 1 1   10   14   18 o   62.637   2.6001   39.166   3.2113   39.842   4.9974   38.690   4.1912   63.093   3.9604   62.182   3.3701 0.9112778 5.200228 
1 1 1   10   14   19 o  316.750   1.7781  1003.62   11.264  1010.93   16.044  996.515   15.818  317.887   2.5235  315.614   2.5059 2.273712 3.556293 
1 1 1   10   14   20 o  113.671   1.3638  129.091   3.0949  126.823   4.2350  131.691   4.5339  112.601   1.8805  114.740   1.9757 -2.139572 2.727636 
1 1 1   10   14   21 o  223.533   1.6306  499.662   7.2862  492.810   10.122  507.032   10.497  221.944   2.2803  225.121   2.3314 -3.177551 3.261117 
1 1 1   10   14   22 o  204.009   1.3948  417.003   5.6638  423.434   7.6782  409.327   8.3885  205.741   1.8660  202.277   2.0735 3.464035 2.789503 
1 1 1   10   14   23 o  215.578   1.3408  464.262   5.7752  478.888   8.3976  451.137   7.9550  218.794   1.9191  212.362   1.8730 6.432236 2.681579 
1 1 1   10   14   24 o   33.920   2.7537   11.439   1.8383   8.8384   2.4878   14.567   2.7282   29.701   4.1880   38.140   3.5766 -8.438591 5.507449 
1 1 1   10   14   25 o   97.711   1.1615   95.492   2.2690   99.056   3.2297   92.019   3.1885   99.511   1.6228   95.910   1.6622 3.600227 2.323015 
1 1 1   10   14   26 o   53.285   1.6214   28.424   1.7274   28.928   2.4251   27.905   2.4610   53.765   2.2553   52.805   2.3302 0.9600296 3.242869 
1 1 1   10   14   27 o  135.205   1.0683  182.865   2.8868  182.759   4.0100  182.979   4.1593  135.165   1.4834  135.245   1.5377 -0.7951355E-01 2.136548 
1 1 1   10   14   28 o  187.833   1.1588  352.957   4.3530  349.967   6.1316  355.996   6.1809  187.031   1.6392  188.635   1.6383 -1.604218 2.317548 
1 1 1   10   14   29 o   71.155   1.2516   50.553   1.7789   47.202   2.4571   54.243   2.5787   68.682   1.7887   73.628   1.7512 -4.945564 2.503254 
1 1 1   10   14   30 o   33.531   2.0325   11.261   1.3627   11.602   1.9430   10.931   1.9118   34.031   2.8547   33.031   2.8940 1.000084 4.065042 
1 1 1   10   14   31 o   26.888   2.3250   7.2549   1.2494   6.9884   1.7748   7.5168   1.7593   26.397   3.3618   27.380   3.2127 -0.9832172 4.650041 
1 1 1   10   14   32 o   90.454   1.0107   81.711   1.8028   82.789   2.8015   80.949   2.3554   90.957   1.5400   89.950   1.3093 1.007591 2.021329 
1 1 1   10   14   33 o   94.731   0.8980   89.765   1.7006   89.169   2.3651   90.403   2.4471   94.406   1.2526   95.056   1.2872 -0.6499557 1.796071 
1 1 1   10   14   34 o   26.877   1.9483   7.2721   1.0429   7.7246   1.4421   6.7760   1.5100   27.761   2.5974   25.993   2.9046 1.767838 3.896532 
1 1 1   10   14   35 o  100.215   0.8412  100.493   1.6856  100.879   2.3605  100.093   2.4077  100.411   1.1754  100.018   1.2036 0.3931732 1.682373 
1 1 1   10   14   36 f   91.681   0.8686   84.163   1.5915   82.202   2.2775   86.035   2.2248   90.634   1.2564   92.727   1.1996 -2.092155 1.737186 
1 1 1   10   14   37 o  117.718   0.8036  138.579   1.8907  136.692   2.6184  140.636   2.7331  116.882   1.1201  118.554   1.1527 -1.672012 1.607266 
1 1 1   10   14   38 o   64.282   0.7970   41.308   1.0093   41.110   1.3169   41.589   1.5714   64.100   1.0272   64.465   1.2188 -0.3652267 1.593938 
1 1 1   10   14   39 o   68.995   0.7245   47.624   0.9970   47.534   1.3593   47.729   1.4666   68.925   0.9861   69.064   1.0618 -0.1384964 1.449045 
1 1 1   10   14   40 o   82.715   0.6893   68.423   1.1381   67.893   1.5589   69.029   1.6655   82.373   0.9462   83.057   1.0026 -0.6836548 1.378623 
1 1 1   10   14   41 o  111.617   0.7738  124.549   1.7186  126.034   2.5711  123.351   2.3106  112.212   1.1456  111.021   1.0406 1.191620 1.547686 
1 1 1   10   14   42 o   37.976   0.7938   14.179   0.5922   13.163   0.7581   15.769   0.9484   36.265   1.0453   39.688   1.1948 -3.423000 1.587523 
1 1 1   10   14   43 o   34.778   0.8154   12.184   0.5562   12.511   0.7247   11.715   0.8677   35.354   1.0250   34.202   1.2685 1.151451 1.630797 
1 1 1   10   14   44 o   64.675   0.5988   41.877   0.7741   42.598   1.0842   41.128   1.1056   65.243   0.8309   64.106   0.8623 1.136833 1.197518 
1 1 1   10   14   45 f   51.123   0.6171   26.180   0.6286   26.414   0.8551   25.906   0.9271   51.374   0.8323   50.873   0.9112 0.5007477 1.234103 
1 1 1   10   14   46 o   67.940   0.5829   46.204   0.7919   46.379   1.1093   46.022   1.1310   68.072   0.8148   67.808   0.8339 0.2635574 1.165897 
1 1 1   10   14   47 o   5.0638   1.6575  -0.4654   0.3885  -0.5075   0.5000  -0.4013   0.6172   4.6066   2.1585   5.5210   2.5159 -0.9143610 3.315001 
1 1 1   10   14   48 o   23.701   1.0041   5.5884   0.4454   5.7763   0.7888   5.5004   0.5397   23.976   1.6449   23.425   1.1519 0.5508614 2.008129 
1 1 1   10   14   49 o   6.4382   1.6865   0.3288   0.2883   0.4091   0.3685   0.2021   0.4627   6.6601   2.2880   6.2163   2.4785 0.4438591 3.373094 
1 1 1   10   14   50 o   47.159   0.8004   22.418   0.7492   21.362   1.1150   23.288   1.0116   46.130   1.2085   48.187   1.0497 -2.056618 1.600702 
1 1 1   10   14   51 o   84.633   0.7154   71.859   1.2097   72.057   1.6741   71.642   1.7500   84.761   0.9875   84.505   1.0355 0.2567139 1.430870 
1 1 1   10   14   52 o   48.449   0.6739   23.579   0.6517   24.097   0.8999   23.008   0.9450   49.014   0.9180   47.883   0.9868 1.131577 1.347767 
1 1 1   10   14   53 o   6.3067   1.9396  -0.0267   0.4265   0.0521   0.5058  -0.2207   0.7937   5.9115   2.4945   6.7019   2.9708 -0.7904716 3.879210 
1 1 1   10   14   54 o   32.895   0.5947   10.865   0.3885   10.881   0.5199   10.845   0.5847   32.930   0.7894   32.860   0.8896 0.6923676E-01 1.189372 
1 1 1   10   14   55 o   6.0796   1.7054   0.2251   0.3074   0.2457   0.4072   0.1977   0.4686   6.0197   2.3463   6.1396   2.4756 -0.1198759 3.410810 
1 1 1   10   14   56 o   8.8042   1.5882   0.8332   0.2781   0.8113   0.3648   0.8636   0.4298   8.6800   2.1176   8.9284   2.3677 -0.2483788 3.176472 
1 1 1   10   14   57 o   10.715   1.2214   1.2408   0.2461   1.5216   0.3356   0.9140   0.3620   12.222   1.3728   9.2079   2.0206 3.014193 2.442826 
1 1 1   10   14   58 f   9.9006   1.2090   1.0410   0.2315   1.1780   0.3221   0.8945   0.3330   10.702   1.5049   9.0995   1.8926 1.602159 2.417984 
1 1 1   10   14   59 o   11.381   0.8939   1.3274   0.2031   1.3604   0.2816   1.2917   0.2933   11.537   1.2205   11.225   1.3063 0.3123751 1.787795 
1 1 1   10   14   60 o   4.4789   1.3207   0.0696   0.1975   0.0185   0.2944   0.1114   0.2662   4.3837   1.8784   4.5741   1.8571 -0.1904612 2.641401 
1 1 1   10   14   61 o   18.736   0.3398   3.5179   0.1248   3.5792   0.1980   3.4775   0.1607   18.862   0.5249   18.610   0.4318 0.2518215 0.6796489 
1 1 1   10   14   62 o   4.5252   1.1271   0.1973   0.1295   0.1284   0.1860   0.2620   0.1804   4.0916   1.5876   4.9588   1.6002 -0.8672371 2.254149 
1 1 1   10   14   63 o   3.3652   1.0035   0.0263   0.1169  -0.0227   0.1669   0.0735   0.1639   3.1369   1.3794   3.5934   1.4578 -0.4564819 2.006925 
1 1 1   10   14   64 o   7.1153   0.6550   0.5265   0.0929   0.5767   0.1317   0.4769   0.1310   7.4654   0.8823   6.7651   0.9684 0.7003398 1.310034 
1 1 1   10   14   65 o   3.2406   0.9983  -0.0181   0.1058  -0.0597   0.1219   0.1092   0.2133   2.4638   1.1215   4.0174   1.6518 -1.553518 1.996565 
1 1 1   10   14   66 o   10.456   0.5883   1.1383   0.1216   1.1194   0.1596   1.1643   0.1875   10.385   0.7686   10.526   0.8907 -0.1406488 1.176502 
1 1 1   10   14   67 o   5.8352   0.9836   0.4071   0.1127   0.4191   0.1497   0.3913   0.1712   6.0029   1.2841   5.6675   1.4902 0.3353791 1.967139 
1 1 1   10   14   68 o   5.0790   0.9357   0.3007   0.1009   0.1735   0.1327   0.4749   0.1553   3.8560   1.3683   6.3020   1.2766 -2.445982 1.871337 
1 1 1   10   14   69 o   2.8196   0.8727   0.0192   0.0936  -0.0038   0.1260   0.0476   0.1398   2.6372   1.1750   3.0021   1.2907 -0.3648508 1.745455 
1 1 1   10   14   70 o   6.9147   0.5887   0.5240   0.0805   0.5743   0.1102   0.4665   0.1178   7.3242   0.7525   6.5051   0.9056 0.8191218 1.177455 
1 1 1   10   14   71 o   4.9793   0.7911   0.3036   0.0777   0.3502   0.1003   0.2336   0.1228   5.6467   0.8880   4.3118   1.3094 1.334865 1.582110 
1 1 1   10   14   72 o   2.3740   0.7389  -0.0025   0.0687   0.0238   0.0959  -0.0303   0.0985   2.5143   1.0745   2.2338   1.0145 0.2804849 1.477769 
1 1 1   10   14   73 o   3.1590   0.7883   0.1107   0.0629   0.1313   0.0841   0.0843   0.0949   3.3663   1.0930   2.9517   1.1363 0.4146824 1.576597 
1 1 1   10   14   74 o   2.1051   0.6615  -0.0144   0.0564  -0.0357   0.0793   0.0074   0.0803   1.9693   0.8986   2.2409   0.9709 -0.2716246 1.322930 
1 1 1   10   14   75 f   3.7997   0.6329   0.1641   0.0474   0.1718   0.0677   0.1568   0.0662   3.8910   0.8891   3.7084   0.9008 0.1825969 1.265707 
1 1 1   10   14   76 o   3.2624   0.5928   0.1183   0.0418   0.1813   0.0600   0.0589   0.0583   4.0573   0.7677   2.4674   0.9035 1.589923 1.185600 
1 1 1   10   15    0 o  419.875   2.6598  1763.78   31.582  1763.78   31.582  1763.78   31.582  419.875   3.7616  419.875   3.7616 0.000000 0.000000 
1 1 1   10   15    1 o  318.886   2.0819  1017.35   13.264  1021.06   18.365  1013.29   19.178  319.497   2.8741  318.274   3.0128 1.222565 4.163778 
1 1 1   10   15    2 o  263.180   1.7650  692.576   9.2780  688.901   12.781  696.669   13.489  262.443   2.4351  263.916   2.5556 -1.472717 3.529970 
1 1 1   10   15    3 o  363.322   2.1240  1319.91   15.429  1300.68   21.502  1340.33   22.153  360.595   2.9814  366.048   3.0259 -5.453674 4.247961 
1 1 1   10   15    4 o  220.360   1.6386  485.944   7.2157  493.402   10.050  478.008   10.366  222.107   2.2624  218.613   2.3710 3.494278 3.277191 
1 1 1   10   15    5 o  286.173   2.0159  819.213   11.537  816.021   16.386  822.352   16.247  285.619   2.8684  286.726   2.8332 -1.106812 4.031753 
1 1 1   10   15    6 o  558.510   3.0669  3121.03   34.254  3093.71   48.025  3149.33   48.871  556.023   4.3186  560.996   4.3558 -4.973083 6.133748 
1 1 1   10   15    7 o  117.968   2.1163  139.077   4.9905  145.082   7.1793  133.462   6.9420  120.430   2.9807  115.506   3.0050 4.923828 4.232591 
1 1 1   10   15    8 o  213.432   1.6381  455.636   6.9918  447.404   9.8708  463.926   9.9052  211.497   2.3336  215.367   2.2996 -3.870422 3.276233 
1 1 1   10   15    9 o  265.458   2.0355  704.670   10.803  713.901   15.519  695.992   15.047  267.143   2.9046  263.773   2.8523 3.370392 4.070918 
1 1 1   10   15   10 f  277.375   1.9819  770.342   10.924  776.068   14.670  763.216   16.366  278.539   2.6334  276.212   2.9625 2.326813 3.963756 
1 1 1   10   15   11 o  227.081   1.7503  516.404   7.9360  503.681   11.476  528.063   10.986  224.396   2.5572  229.767   2.3907 -5.371246 3.500660 
1 1 1   10   15   12 o  218.131   1.9461  475.841   8.4878  492.059   12.108  460.169   11.902  221.785   2.7296  214.477   2.7747 7.308472 3.892262 
1 1 1   10   15   13 o  249.497   1.9367  622.685   9.6622  620.847   13.533  624.598   13.800  249.122   2.7160  249.872   2.7615 -0.7498627 3.873327 
1 1 1   10   15   14 o  537.631   3.1054  2892.90   33.386  2920.44   47.727  2866.51   46.719  540.133   4.4180  535.129   4.3652 5.003540 6.210817 
1 1 1   10   15   15 o  344.959   2.0892  1190.64   14.228  1190.02   21.950  1191.09   18.686  344.868   3.1823  345.050   2.7077 -0.1826782 4.178384 
1 1 1   10   15   16 o  338.657   2.0857  1149.15   14.084  1124.41   20.606  1170.84   19.295  335.223   3.0735  342.091   2.8202 -6.867828 4.171328 
1 1 1   10   15   17 o  193.732   1.5450  374.635   5.9678  365.690   8.0864  385.333   8.8438  191.200   2.1146  196.264   2.2530 -5.063919 3.089965 
1 1 1   10   15   18 o   40.946   3.0708   16.684   2.4856   13.410   3.3777   20.552   3.6708   36.587   4.6159   45.304   4.0513 -8.716705 6.141607 
1 1 1   10   15   19 o  185.696   1.4136  344.870   5.2412  346.396   7.6459  343.518   7.1987  186.081   2.0544  185.311   1.9423 0.7709351 2.827266 
1 1 1   10   15   20 o  120.690   1.3081  145.695   3.1546  145.352   4.3668  146.069   4.5621  120.543   1.8113  120.838   1.8877 -0.2950668 2.616152 
1 1 1   10   15   21 o  282.504   1.6838  798.540   9.5136  799.807   13.503  797.290   13.406  282.726   2.3880  282.281   2.3746 0.4442749 3.367673 
1 1 1   10   15   22 o  168.230   1.3876  284.572   4.6117  293.137   6.1179  273.301   7.0184  171.182   1.7870  165.277   2.1232 5.905457 2.775124 
1 1 1   10   15   23 o   93.796   1.3821   88.298   2.5775   90.900   3.4920   85.184   3.8204   95.322   1.8317   92.271   2.0702 3.050781 2.764208 
1 1 1   10   15   24 o  182.322   1.2543  332.543   4.5735  330.561   6.4332  334.569   6.5033  181.773   1.7696  182.872   1.7781 -1.098160 2.508583 
1 1 1   10   15   25 f  136.881   1.1028  187.502   3.0177  189.953   4.2194  184.935   4.3176  137.798   1.5310  135.964   1.5878 1.834335 2.205662 
1 1 1   10   15   26 o  119.928   1.0314  143.882   2.4735  143.656   3.5217  144.102   3.4751  119.835   1.4694  120.021   1.4477 -0.1867294 2.062734 
1 1 1   10   15   27 o  235.851   1.4095  556.500   6.6228  554.706   8.9711  558.649   9.8183  235.441   1.9052  236.261   2.0779 -0.8199768 2.819061 
1 1 1   10   15   28 o   56.100   1.2819   31.455   1.4370   29.663   1.9969   33.380   2.0696   54.444   1.8339   57.755   1.7917 -3.311691 2.563868 
1 1 1   10   15   29 o  152.375   1.1137  232.085   3.3818  235.087   5.0135  229.579   4.5809  153.274   1.6355  151.475   1.5121 1.798889 2.227371 
1 1 1   10   15   30 o  118.447   1.1101  140.343   2.6288  142.143   3.7769  138.652   3.6611  119.182   1.5845  117.711   1.5551 1.471016 2.220153 
1 1 1   10   15   31 o  111.799   1.0442  125.090   2.3344  126.148   3.2762  123.999   3.3269  112.280   1.4590  111.317   1.4943 0.9621353 2.088456 
1 1 1   10   15   32 o   72.452   0.9379   52.526   1.3587   52.370   1.9405   52.675   1.9031   72.346   1.3411   72.558   1.3114 -0.2116852 1.875779 
1 1 1   10   15   33 o  179.594   1.1546  322.979   4.1406  320.514   6.0151  325.198   5.7083  178.937   1.6808  180.251   1.5834 -1.313309 2.309173 
1 1 1   10   15   34 f   97.812   0.8880   95.699   1.7364   96.790   2.4995   94.681   2.4139   98.350   1.2707   97.274   1.2408 1.076057 1.776036 
1 1 1   10   15   35 o   51.629   1.0646   26.697   1.0984   26.282   1.5786   27.086   1.5293   51.239   1.5405   52.019   1.4699 -0.7796745 2.129235 
1 1 1   10   15   36 o   89.622   1.0835   79.063   1.7505   77.365   2.0574   83.517   3.3315   87.928   1.1699   91.315   1.8242 -3.386627 2.167100 
1 1 1   10   15   37 o   83.963   0.8334   70.435   1.3836   69.796   1.8203   71.310   2.1292   83.517   1.0898   84.409   1.2613 -0.8918839 1.666850 
1 1 1   10   15   38 o   51.794   0.9707   26.674   0.9850   25.983   1.2636   27.744   1.5727   50.950   1.2400   52.637   1.4939 -1.686909 1.941482 
1 1 1   10   15   39 o   61.880   0.7683   38.316   0.9506   38.550   1.3611   38.092   1.3282   62.064   1.0965   61.695   1.0764 0.3688583 1.536565 
1 1 1   10   15   40 o   55.937   0.7085   31.209   0.7850   30.587   1.0361   32.048   1.2029   55.288   0.9370   56.587   1.0629 -1.299309 1.416900 
1 1 1   10   15   41 o   85.358   0.6602   72.914   1.1244   72.948   1.5384   72.876   1.6476   85.381   0.9009   85.334   0.9654 0.4666901E-01 1.320467 
1 1 1   10   15   42 o   23.515   1.2081   5.7620   0.5426   6.4927   0.7011   4.6713   0.8566   25.458   1.3770   21.573   1.9854 3.884840 2.416184 
1 1 1   10   15   43 o   56.914   0.6201   32.455   0.7016   32.767   0.9444   32.072   1.0481   57.221   0.8252   56.606   0.9258 0.6149406 1.240179 
1 1 1   10   15   44 o   48.201   0.6312   23.321   0.6034   23.793   0.8075   22.724   0.9080   48.759   0.8281   47.644   0.9529 1.114620 1.262416 
1 1 1   10   15   45 o   42.186   0.6180   17.804   0.5148   17.745   0.6756   17.886   0.7949   42.107   0.8022   42.266   0.9403 -0.1596985 1.235999 
1 1 1   10   15   46 f   37.091   0.6319   13.835   0.4638   14.217   0.6174   13.340   0.7025   37.685   0.8192   36.497   0.9624 1.188526 1.263804 
1 1 1   10   15   47 o   65.577   0.5737   43.062   0.7522   43.565   1.0578   42.547   1.0700   65.966   0.8018   65.189   0.8207 0.7771072 1.147314 
1 1 1   10   15   48 o   21.434   0.8602   4.5542   0.3583   4.3877   0.4520   4.8356   0.5877   20.920   1.0804   21.947   1.3388 -1.027065 1.720375 
1 1 1   10   15   49 o   45.391   0.4946   20.658   0.4473   20.963   0.6086   20.300   0.6595   45.758   0.6650   45.023   0.7324 0.7354698 0.9892593 
1 1 1   10   15   50 o   20.018   0.6772   4.1264   0.2494   4.3109   0.3026   3.7355   0.4404   20.746   0.7292   19.290   1.1414 1.456509 1.354473 
1 1 1   10   15   51 o   29.446   0.6166   8.7917   0.1792   8.8065   0.1854   8.5826   0.6972   29.671   0.3125   29.222   1.1929 0.4489746 1.233144 
1 1 1   10   15   52 o   24.879   0.8885   6.2601   0.4394   7.0552   0.6214   5.4651   0.6213   26.477   1.1734   23.281   1.3344 3.195711 1.776925 
1 1 1   10   15   53 o   27.938   0.7321   7.8556   0.4088   8.0356   0.5720   7.6678   0.5844   28.269   1.0117   27.607   1.0584 0.6618004 1.464153 
1 1 1   10   15   54 o   7.5769   1.7673   0.5746   0.3111   0.5052   0.4293   0.6515   0.4514   7.2148   2.4701   7.9390   2.5284 -0.7241735 3.534699 
1 1 1   10   15   55 o   10.207   1.3957   1.1102   0.2742   1.1506   0.3803   1.0666   0.3956   10.425   1.8938   9.9886   2.0507 0.4363995 2.791416 
1 1 1   10   15   56 o   22.006   0.5654   4.8763   0.2486   5.0644   0.3497   4.6840   0.3536   22.439   0.7792   21.573   0.8195 0.8658600 1.130818 
1 1 1   10   15   57 o   5.0890   1.3914   0.1741   0.2078   0.2877   0.2820   0.0393   0.3073   5.5831   1.9933   4.5949   1.9419 0.9882154 2.782834 
1 1 1   10   15   58 o   7.3346   1.2626   0.5767   0.1856   0.4293   0.2533   0.7476   0.2728   6.3315   1.8720   8.3376   1.6949 -2.006145 2.525293 
1 1 1   10   15   59 o   6.1264   1.2909   0.4036   0.1731   0.3083   0.2477   0.4945   0.2419   5.5275   1.8764   6.7253   1.7732 -1.197758 2.581725 
1 1 1   10   15   60 o   8.6990   0.8920   0.7818   0.1550   0.7358   0.2173   0.8295   0.2213   8.4324   1.2882   8.9656   1.2340 -0.5332203 1.783901 
1 1 1   10   15   61 o   21.301   0.2394   4.5906   0.0982   4.4049   0.1607   4.7012   0.1241   20.945   0.3837   21.658   0.2864 -0.7125435 0.4787708 
1 1 1   10   15   62 o   10.132   0.5313   1.0481   0.1074   1.0141   0.1555   1.0791   0.1486   9.9672   0.7800   10.297   0.7216 -0.3296051 1.062634 
1 1 1   10   15   63 o   10.423   0.4166   1.1047   0.0867   1.0614   0.1251   1.1447   0.1202   10.220   0.6120   10.626   0.5654 -0.4059649 0.8331742 
1 1 1   10   15   64 o   3.8745   0.9603   0.1514   0.0928   0.1160   0.1297   0.1885   0.1330   3.5785   1.3414   4.1706   1.3746 -0.5920987 1.920645 
1 1 1   10   15   65 o   3.7444   1.0740   0.0792   0.1285  -0.0103   0.1719   0.1925   0.1935   3.1525   1.3919   4.3364   1.6359 -1.183911 2.147947 
1 1 1   10   15   66 o   10.922   0.5346   1.2448   0.1140   1.2479   0.1464   1.2399   0.1816   10.990   0.6661   10.854   0.8364 0.1357679 1.069288 
1 1 1   10   15   67 o   10.707   0.4824   1.1980   0.1010   1.1949   0.1298   1.2028   0.1606   10.740   0.6044   10.675   0.7521 0.6565857E-01 0.9648462 
1 1 1   10   15   68 o   6.8070   0.7219   0.5115   0.0946   0.4117   0.1229   0.6565   0.1481   5.9457   1.0730   7.6683   0.9659 -1.722601 1.443728 
1 1 1   10   15   69 o   10.554   0.5417   1.2103   0.1088   1.1391   0.1804   1.2510   0.1364   10.186   0.8854   10.922   0.6244 -0.7358570 1.083462 
1 1 1   10   15   70 o   2.4605   0.7788  -0.0155   0.0796   0.0115   0.1093  -0.0460   0.1162   2.5678   1.1228   2.3532   1.0796 0.2145803 1.557603 
1 1 1   10   15   71 o   2.7100   0.8088   0.0223   0.0767  -0.0339   0.1016   0.0969   0.1170   2.2521   1.0249   3.1678   1.2515 -0.9156921 1.617638 
1 1 1   10   15   72 o   5.6985   0.5648   0.3573   0.0610   0.4501   0.0869   0.2674   0.0856   6.5306   0.6657   4.8663   0.9127 1.664339 1.129672 
1 1 1   10   15   73 o   2.7301   0.7580   0.0651   0.0603   0.0662   0.0817   0.0637   0.0895   2.7116   1.0519   2.7486   1.0917 -0.3695560E-01 1.515988 
1 1 1   10   15   74 o   4.3879   0.5747   0.2118   0.0491   0.2441   0.0701   0.1806   0.0688   4.7826   0.7332   3.9933   0.8852 0.7892785 1.149398 
1 1 1   10   15   75 o   2.5157   0.6608   0.0577   0.0455   0.0319   0.0647   0.0830   0.0640   2.2504   0.9147   2.7810   0.9538 -0.5305467 1.321562 
1 1 1   10   16    0 o  167.903   1.6681  282.114   7.9184  282.114   7.9184  282.114   7.9184  167.903   2.3591  167.903   2.3591 0.000000 0.000000 
1 1 1   10   16    1 o  532.631   3.0906  2838.68   32.915  2867.12   47.148  2811.64   45.972  535.229   4.4045  530.032   4.3367 5.196777 6.181132 
1 1 1   10   16    2 o  524.750   2.9783  2753.13   31.179  2719.85   42.498  2791.94   45.884  521.332   4.0759  528.169   4.3437 -6.837524 5.956542 
1 1 1   10   16    3 f  253.440   2.0557  643.135   10.384  635.424   15.290  649.734   14.146  252.025   3.0335  254.855   2.7753 -2.830688 4.111500 
1 1 1   10   16    4 o  139.091   1.7829  194.021   4.9392  199.879   6.7479  187.262   7.2490  141.361   2.3868  136.822   2.6491 4.538589 3.565710 
1 1 1   10   16    5 o  169.484   1.7299  286.819   5.8252  291.674   8.7885  283.015   7.7797  170.759   2.5734  168.210   2.3125 2.548676 3.459737 
1 1 1   10   16    6 o  267.708   2.0736  718.433   11.003  705.658   16.638  728.363   14.668  265.581   3.1323  269.835   2.7180 -4.254059 4.147121 
1 1 1   10   16    7 o   60.710   3.0588   36.872   3.7107   39.096   5.3102   34.750   5.1873   62.499   4.2482   58.922   4.4019 3.577747 6.117519 
1 1 1   10   16    8 o  355.853   2.5891  1264.14   18.319  1294.17   27.580  1240.43   24.504  359.614   3.8347  352.092   3.4798 7.522278 5.178249 
1 1 1   10   16    9 o  398.914   2.5409  1592.20   20.270  1578.90   28.443  1605.93   28.895  397.222   3.5802  400.605   3.6064 -3.383331 5.081748 
1 1 1   10   16   10 o  280.912   2.2902  793.008   12.746  817.183   17.054  762.415   19.185  285.795   2.9837  276.029   3.4752 9.766907 4.580334 
1 1 1   10   16   11 o  320.440   1.8635  1027.40   11.937  1033.38   16.651  1021.09   17.122  321.400   2.5905  319.479   2.6797 1.921326 3.727081 
1 1 1   10   16   12 o  104.409   1.9382  108.620   4.0370  103.114   5.4755  115.177   5.9756  101.523   2.6967  107.295   2.7847 -5.772591 3.876398 
1 1 1   10   16   13 o  285.191   1.6676  812.759   9.5046  792.289   13.132  835.279   13.774  281.425   2.3331  288.957   2.3834 -7.531952 3.335293 
1 1 1   10   16   14 o   94.002   1.5445   88.447   2.9000   89.540   4.0159   87.256   4.1923   94.610   2.1224   93.393   2.2445 1.216202 3.089006 
1 1 1   10   16   15 o   35.651   3.3850   12.801   2.3922   13.310   3.2157   12.171   3.5796   36.453   4.4107   34.848   5.1360 1.604847 6.770004 
1 1 1   10   16   16 o   76.142   1.6725   57.802   2.5363   55.914   3.4114   60.135   3.7926   74.758   2.2816   77.526   2.4460 -2.767738 3.344945 
1 1 1   10   16   17 o  225.972   1.6677  510.915   7.5329  510.737   10.838  511.082   10.477  225.932   2.3986  226.012   2.3178 -0.8044434E-01 3.335478 
1 1 1   10   16   18 o   94.600   1.7068   89.578   3.2278   90.844   4.5168   88.256   4.6144   95.285   2.3702   93.916   2.4567 1.369507 3.413635 
1 1 1   10   16   19 o  112.596   1.2478  126.831   2.8096  127.450   3.9454  126.195   4.0019  112.875   1.7477  112.318   1.7815 0.5575638 2.495636 
1 1 1   10   16   20 o  149.253   1.1622  222.617   3.4653  218.435   4.7724  227.281   5.0399  147.773   1.6148  150.734   1.6718 -2.961014 2.324303 
1 1 1   10   16   21 o  202.080   1.2729  408.547   5.1443  411.737   7.2684  405.346   7.2818  202.870   1.7914  201.289   1.8088 1.581345 2.545741 
1 1 1   10   16   22 o   99.024   1.1724   98.027   2.3105   97.398   3.1122   98.800   3.4488   98.673   1.5770   99.376   1.7352 -0.7034683 2.344789 
1 1 1   10   16   23 o  155.351   1.3139  241.499   4.0817  244.589   5.7564  238.375   5.7886  156.351   1.8408  154.351   1.8751 2.000397 2.627708 
1 1 1   10   16   24 o   80.456   1.1459   64.799   1.8403   65.410   2.5317   64.115   2.6799   80.860   1.5655   80.053   1.6739 0.8067245 2.291827 
1 1 1   10   16   25 o   89.204   1.0709   79.683   1.9087   82.208   2.6712   77.048   2.7282   90.650   1.4734   87.757   1.5544 2.893089 2.141744 
1 1 1   10   16   26 o   49.141   1.4561   24.166   1.4283   24.093   1.9586   24.248   2.0875   49.064   1.9960   49.218   2.1206 -0.1547546 2.912215 
1 1 1   10   16   27 o   81.316   1.0341   66.151   1.6793   66.035   2.3114   66.279   2.4438   81.242   1.4225   81.389   1.5013 -0.1477966 2.068206 
1 1 1   10   16   28 o   19.191   3.0615   3.8402   1.1584   2.8219   1.6050   4.9473   1.6735   16.527   4.6569   21.855   3.9756 -5.327814 6.123095 
1 1 1   10   16   29 o   27.451   2.0851   7.5391   1.1358   6.3144   1.5638   8.9065   1.6523   25.092   3.1161   29.810   2.7715 -4.717449 4.170247 
1 1 1   10   16   30 o  139.818   0.9448  195.479   2.6411  200.066   3.7987  191.186   3.6747  141.404   1.3432  138.231   1.3292 3.173111 1.889688 
1 1 1   10   16   31 o  157.069   1.0063  246.906   3.1580  247.411   4.3705  246.354   4.5682  157.240   1.3898  156.899   1.4558 0.3413391 2.012648 
1 1 1   10   16   32 o  147.461   0.9395  217.586   2.7708  219.045   3.9368  216.154   3.9004  147.950   1.3304  146.971   1.3269 0.9794159 1.879047 
1 1 1   10   16   33 o   42.421   1.2515   17.943   1.0572   18.808   1.5838   17.248   1.4199   43.337   1.8273   41.504   1.7106 1.832798 2.503015 
1 1 1   10   16   34 o  101.991   0.8031  103.950   1.6369  100.932   2.2594  107.283   2.3748  100.436   1.1248  103.547   1.1467 -3.110405 1.606290 
1 1 1   10   16   35 o  102.449   0.9022  105.118   1.8381  104.330   2.7434  105.760   2.4761  102.096   1.3436  102.802   1.2043 -0.7064133 1.804311 
1 1 1   10   16   36 o   70.223   0.8141   49.353   1.1434   49.087   1.6231   49.614   1.6109   70.035   1.1587   70.411   1.1439 -0.3757553 1.628286 
1 1 1   10   16   37 o  112.322   0.8144  126.276   1.8278  126.488   2.5307  126.045   2.6426  112.423   1.1255  112.221   1.1774 0.2013702 1.628836 
1 1 1   10   16   38 o   33.772   1.1994   11.391   0.8088   10.682   1.1080   12.199   1.1834   32.652   1.6967   34.893   1.6958 -2.240711 2.398814 
1 1 1   10   16   39 o   60.519   0.7445   36.531   0.8946   35.659   1.1890   37.668   1.3581   59.693   0.9960   61.346   1.1069 -1.652802 1.489022 
1 1 1   10   16   40 o   84.462   0.6958   71.408   1.1752   72.433   1.6569   70.371   1.6670   85.073   0.9738   83.852   0.9940 1.220978 1.391565 
1 1 1   10   16   41 f   11.506   2.4614   1.3449   0.6303   1.7018   0.8658   0.9427   0.9193   12.744   3.3520   10.267   3.6053 2.476974 4.922776 
1 1 1   10   16   42 o   27.233   1.0916   7.4626   0.5921   7.0524   0.8618   7.8295   0.8149   26.518   1.6250   27.948   1.4580 -1.430696 2.183172 
1 1 1   10   16   43 o   17.826   1.3643   3.2552   0.4726   3.5096   0.6154   2.8893   0.7379   18.703   1.6452   16.949   2.1768 1.753939 2.728610 
1 1 1   10   16   44 o   21.161   1.0925   4.5432   0.4540   4.7976   0.5986   4.1985   0.6966   21.874   1.3683   20.448   1.7034 1.426155 2.184942 
1 1 1   10   16   45 o   43.080   0.5922   18.437   0.5011   17.853   0.6457   19.322   0.7947   42.233   0.7644   43.927   0.9046 -1.694515 1.184315 
1 1 1   10   16   46 o   31.078   0.6896   9.6311   0.4209   9.4493   0.5434   9.9038   0.6654   30.718   0.8846   31.438   1.0583 -0.7202587 1.379291 
1 1 1   10   16   47 o   34.634   0.7507   12.172   0.5040   11.399   0.8062   12.668   0.6457   33.709   1.1958   35.560   0.9079 -1.850845 1.501341 
1 1 1   10   16   48 o   19.105   0.9148   3.7674   0.3358   4.1007   0.4316   3.2559   0.5347   20.219   1.0673   17.990   1.4861 2.228733 1.829635 
1 1 1   10   16   49 o   28.853   0.6178   8.4352   0.3505   8.9219   0.4636   7.7856   0.5355   29.842   0.7767   27.863   0.9610 1.978662 1.235618 
1 1 1   10   16   50 o   56.970   0.5982   32.458   0.6233   32.338   0.7431   32.744   1.1445   56.822   0.6539   57.118   1.0019 -0.2952805 1.196415 
1 1 1   10   16   51 o   31.382   0.4354   9.8836   0.2574   9.9198   0.3152   9.8112   0.4459   31.477   0.5007   31.286   0.7126 0.1914234 0.8708989 
1 1 1   10   16   52 o   8.7380   1.2555   0.8630   0.2013   0.9988   0.2469   0.5934   0.3478   9.9523   1.2402   7.5238   2.1834 2.428494 2.511087 
1 1 1   10   16   53 o   15.262   1.1504   2.3764   0.3484   2.3266   0.5233   2.4161   0.4670   15.100   1.7327   15.424   1.5139 -0.3240976 2.300849 
1 1 1   10   16   54 o   7.8784   1.6782   0.6554   0.2886   0.7691   0.4079   0.5415   0.4084   8.4497   2.3368   7.3072   2.4093 1.142496 3.356399 
1 1 1   10   16   55 o   14.249   0.9035   2.0624   0.2565   2.0585   0.3791   2.0657   0.3484   14.227   1.3322   14.271   1.2208 -0.4382992E-01 1.806963 
1 1 1   10   16   56 f   22.040   0.4927   4.8856   0.2171   4.8613   0.3014   4.9118   0.3128   21.986   0.6855   22.095   0.7079 -0.1096363 0.9853963 
1 1 1   10   16   57 o   7.0170   1.2610   0.5269   0.1919   0.2351   0.2696   0.8266   0.2733   5.2307   1.9395   8.8032   1.6121 -3.572446 2.521976 
1 1 1   10   16   58 o   12.378   0.7083   1.5531   0.1750   1.6655   0.2568   1.4555   0.2392   12.794   1.0034   11.961   1.0001 0.8330593 1.416698 
1 1 1   10   16   59 o   28.263   0.2732   7.9338   0.1417   8.2101   0.2602   7.8174   0.1690   28.592   0.4550   27.933   0.3024 0.6590614 0.5463694 
1 1 1   10   16   60 o   11.408   0.6233   1.3269   0.1412   1.1218   0.1951   1.5524   0.2046   10.470   0.9315   12.346   0.8285 -1.875854 1.246643 
1 1 1   10   16   61 o   11.255   0.5090   1.3219   0.1113   1.1055   0.1698   1.4849   0.1473   10.399   0.8163   12.111   0.6082 -1.711865 1.017966 
1 1 1   10   16   62 f   16.137   0.1972   2.6136   0.0636   2.5873   0.0916   2.6379   0.0883   16.058   0.2853   16.217   0.2723 -0.1587505 0.3943877 
1 1 1   10   16   63 o   12.008   0.2466   1.4319   0.0574   1.5264   0.0949   1.3773   0.0721   12.308   0.3853   11.708   0.3079 0.6006441 0.4932512 
1 1 1   10   16   64 o   11.044   0.1922   1.2291   0.0421   1.1914   0.0631   1.2594   0.0566   10.888   0.2896   11.201   0.2527 -0.3133421 0.3843498 
1 1 1   10   16   65 o   3.6974   1.0574   0.1035   0.1204   0.0694   0.1599   0.1482   0.1830   3.4129   1.4191   3.9819   1.5679 -0.5689971 2.114743 
1 1 1   10   16   66 o   10.816   0.5055   1.2470   0.1068   1.3643   0.1417   1.0925   0.1626   11.479   0.6170   10.153   0.8009 1.325519 1.010996 
1 1 1   10   16   67 o   11.503   0.4255   1.3873   0.0960   1.4158   0.1252   1.3465   0.1497   11.698   0.5351   11.308   0.6617 0.3900280 0.8510318 
1 1 1   10   16   68 o   2.6560   0.8429  -0.0104   0.0931  -0.0042   0.1275  -0.0174   0.1362   2.6488   1.1811   2.6632   1.2028 -0.1447439E-01 1.685759 
1 1 1   10   16   69 o   5.7224   0.7555   0.3796   0.0842   0.3617   0.1240   0.3949   0.1147   5.4960   1.1635   5.9488   0.9641 -0.4527531 1.511023 
1 1 1   10   16   70 o   4.7584   0.7699   0.2674   0.0716   0.2627   0.0981   0.2727   0.1047   4.7292   1.0632   4.7877   1.1138 -0.5845308E-01 1.539786 
1 1 1   10   16   71 o   3.8824   0.7873   0.1793   0.0682   0.1066   0.0972   0.2494   0.0955   3.1565   1.1659   4.6083   1.0584 -1.451823 1.574646 
1 1 1   10   16   72 o   2.6729   0.7392   0.0519   0.0602   0.0026   0.0838   0.1044   0.0865   2.2507   0.9835   3.0951   1.1039 -0.8444386 1.478468 
1 1 1   10   16   73 o   4.2731   0.6275   0.2072   0.0527   0.2489   0.0730   0.1617   0.0762   4.8194   0.7576   3.7268   1.0006 1.092564 1.255099 
1 1 1   10   16   74 o   3.8570   0.6038   0.1652   0.0470   0.2259   0.0682   0.1104   0.0649   4.5972   0.7420   3.1167   0.9527 1.480531 1.207560 
1 1 1   10   16   75 o   3.0434   0.6319   0.0884   0.0454   0.1784   0.0710   0.0258   0.0592   3.9551   0.9146   2.1316   0.8721 1.823517 1.263727 
1 1 1   10   17    0 o  287.418   1.9764  826.504   16.064  826.504   16.064  826.504   16.064  287.418   2.7951  287.418   2.7951 0.000000 0.000000 
1 1 1   10   17    1 o   43.331   3.9647   18.768   3.4320   17.938   4.7187   19.700   5.0006   42.316   5.5755   44.345   5.6383 -2.028759 7.929492 
1 1 1   10   17    2 f  418.919   2.4957  1755.39   20.901  1730.96   29.064  1781.55   30.080  415.905   3.4940  421.932   3.5646 -6.027161 4.991423 
1 1 1   10   17    3 o  197.019   2.2036  387.297   8.5375  382.554   11.071  394.254   13.409  195.545   2.8309  198.494   3.3778 -2.948425 4.407201 
1 1 1   10   17    4 o  288.729   1.8795  833.722   10.851  852.270   15.502  815.904   15.194  291.877   2.6556  285.581   2.6602 6.295258 3.758902 
1 1 1   10   17    5 o  283.969   1.8155  806.692   10.296  806.882   14.971  806.522   14.182  283.997   2.6358  283.940   2.4973 0.5728149E-01 3.630932 
1 1 1   10   17    6 o   38.813   3.6846   15.305   2.8193   17.428   3.8761   12.920   4.1082   41.719   4.6456   35.908   5.7204 5.810616 7.369143 
1 1 1   10   17    7 o   31.090   4.6734   10.063   2.8164   10.730   4.0050   9.4107   3.9613   32.144   6.4569   30.036   6.7579 2.107830 9.346704 
1 1 1   10   17    8 o  134.397   1.7451  180.679   4.6905  182.741   6.6775  178.671   6.5903  135.153   2.4703  133.640   2.4657 1.513229 3.490291 
1 1 1   10   17    9 o  276.347   1.7151  764.173   9.4228  765.535   12.659  762.480   14.111  276.629   2.2881  276.064   2.5557 0.5656128 3.430276 
1 1 1   10   17   10 o  341.154   1.8500  1164.42   12.612  1166.27   18.225  1162.73   17.471  341.410   2.6690  340.899   2.5625 0.5109863 3.699995 
1 1 1   10   17   11 o  222.433   1.5192  495.659   6.7320  503.364   9.1641  486.627   9.9221  224.318   2.0427  220.548   2.2494 3.769165 3.038465 
1 1 1   10   17   12 o  194.726   1.6663  379.916   6.4592  385.310   8.7581  373.482   9.5645  196.249   2.2314  193.203   2.4753 3.045807 3.332559 
1 1 1   10   17   13 o   64.844   1.8208   41.919   2.3493   40.628   3.1465   43.547   3.5317   63.721   2.4690   65.967   2.6769 -2.246120 3.641612 
1 1 1   10   17   14 o   46.323   2.3562   21.617   2.1678   23.036   2.9626   19.982   3.1805   47.973   3.0878   44.673   3.5598 3.299778 4.712413 
1 1 1   10   17   15 o  191.134   1.2436  365.444   4.7540  366.890   6.7159  363.991   6.7304  191.513   1.7534  190.755   1.7642 0.7585144 2.487270 
1 1 1   10   17   16 o  123.232   1.1721  151.837   2.8867  150.212   3.9960  153.611   4.1747  122.543   1.6304  123.921   1.6844 -1.377235 2.344279 
1 1 1   10   17   17 f  123.679   1.2782  153.021   3.1382  152.997   4.1899  153.051   4.7363  123.671   1.6940  123.687   1.9146 -0.1605225E-01 2.556442 
1 1 1   10   17   18 o  341.948   1.7777  1169.84   12.154  1154.60   16.944  1185.98   17.444  339.659   2.4943  344.238   2.5337 -4.579834 3.555476 
1 1 1   10   17   19 f  173.998   1.2458  302.847   4.3349  299.107   6.0898  306.688   6.1721  172.909   1.7610  175.086   1.7626 -2.177444 2.491542 
1 1 1   10   17   20 o  136.318   1.0628  185.897   2.8968  186.166   4.0479  185.615   4.1472  136.419   1.4836  136.216   1.5223 0.2032166 2.125674 
1 1 1   10   17   21 f   92.268   1.0883   85.170   2.0079   85.367   2.8131   84.966   2.8667   92.377   1.5226   92.159   1.5553 0.2179642 2.176573 
1 1 1   10   17   22 o   38.507   1.9230   14.823   1.4798   14.195   2.0438   15.515   2.1452   37.651   2.7142   39.363   2.7250 -1.711906 3.846064 
1 1 1   10   17   23 o  148.673   1.0469  221.171   3.1110  219.999   4.4736  222.269   4.3293  148.290   1.5084  149.056   1.4522 -0.7654724 2.093868 
1 1 1   10   17   24 f  129.786   0.9774  168.343   2.5357  173.879   3.6610  163.238   3.5156  131.834   1.3885  127.737   1.3761 4.097229 1.954881 
1 1 1   10   17   25 o  118.875   0.9429  141.370   2.2415  140.867   3.1504  141.887   3.1899  118.661   1.3275  119.089   1.3393 -0.4286194 1.885720 
1 1 1   10   17   26 o  195.065   1.2300  380.804   4.7789  380.644   6.4721  380.996   7.0862  195.027   1.6593  195.103   1.8160 -0.7560730E-01 2.459912 
1 1 1   10   17   27 o   48.898   1.4008   23.954   1.3683   22.523   1.9314   25.395   1.9386   47.430   2.0361   50.366   1.9245 -2.936440 2.801687 
1 1 1   10   17   28 o  120.500   0.9911  145.432   2.3799  147.009   3.2416  143.588   3.5054  121.213   1.3371  119.788   1.4632 1.425278 1.982119 
1 1 1   10   17   29 o   38.588   1.6666   14.901   1.2584   15.005   2.0013   14.833   1.6184   38.692   2.5862   38.484   2.1027 0.2083473 3.333160 
1 1 1   10   17   30 o   49.244   1.0886   24.294   1.0706   22.787   1.5134   25.803   1.5147   47.712   1.5859   50.775   1.4916 -3.062916 2.177174 
1 1 1   10   17   31 o   82.290   0.8239   67.765   1.3558   66.978   1.9269   68.537   1.9080   81.816   1.1776   82.764   1.1527 -0.9475403 1.647831 
1 1 1   10   17   32 o  110.893   0.7987  123.045   1.7713  122.326   2.5080  123.761   2.5019  110.569   1.1342  111.216   1.1248 -0.6471710 1.597317 
1 1 1   10   17   33 o  121.325   0.8113  147.279   1.9685  147.960   2.8093  146.623   2.7590  121.600   1.1552  121.050   1.1396 0.5496445 1.622692 
1 1 1   10   17   34 f  128.836   0.8346  166.190   2.1488  163.774   3.0854  168.466   2.9945  127.924   1.2060  129.748   1.1540 -1.823776 1.669115 
1 1 1   10   17   35 o   95.855   0.7360   91.941   1.4110   91.137   1.9934   92.749   1.9976   95.434   1.0444   96.275   1.0374 -0.8407059 1.472076 
1 1 1   10   17   36 o   84.950   0.7658   71.941   1.2925   74.573   1.9576   69.906   1.7210   86.320   1.1339   83.581   1.0295 2.738647 1.531564 
1 1 1   10   17   37 o   55.341   0.8923   30.646   0.9796   30.543   1.3035   30.780   1.4848   55.238   1.1799   55.444   1.3390 -0.2057953 1.784682 
1 1 1   10   17   38 f   39.223   0.9165   15.405   0.7190   15.404   1.0186   15.406   1.0150   39.221   1.2985   39.224   1.2939 -0.3273010E-02 1.833073 
1 1 1   10   17   39 o   31.769   1.0734   10.072   0.6804   9.5228   0.9241   10.723   1.0055   30.828   1.4988   32.711   1.5370 -1.883184 2.146809 
1 1 1   10   17   40 o   72.843   0.6829   53.095   0.9946   53.892   1.4242   52.337   1.3897   73.376   0.9705   72.310   0.9609 1.065842 1.365735 
1 1 1   10   17   41 o   16.168   2.0740   2.7103   0.6425   3.7462   0.9364   1.7891   0.8831   19.290   2.4271   13.046   3.3638 6.244645 4.148028 
1 1 1   10   17   42 f   92.893   0.6723   86.261   1.2444   84.941   1.6829   87.852   1.8484   92.115   0.9135   93.672   0.9867 -1.556778 1.344589 
1 1 1   10   17   43 o   20.477   1.4760   4.2161   0.6041   4.0399   0.8397   4.4051   0.8698   20.034   2.0958   20.921   2.0788 -0.8868370 2.951936 
1 1 1   10   17   44 f  103.279   0.7087  106.831   1.4629  106.454   2.0287  107.239   2.1115  103.092   0.9839  103.465   1.0204 -0.3729782 1.417480 
1 1 1   10   17   45 o   51.087   0.5657   26.167   0.5770   26.978   0.8019   25.296   0.8310   51.911   0.7724   50.263   0.8266 1.648418 1.131343 
1 1 1   10   17   46 o   74.107   0.5522   54.985   0.8183   54.459   1.1434   55.536   1.1716   73.745   0.7752   74.469   0.7866 -0.7238770 1.104409 
1 1 1   10   17   47 o   26.939   0.6948   7.2047   0.3672   6.9256   0.4712   7.6366   0.5860   26.287   0.8962   27.591   1.0620 -1.303934 1.389618 
1 1 1   10   17   48 o   32.982   0.5870   10.891   0.3870   11.445   0.5562   10.370   0.5387   33.796   0.8229   32.168   0.8373 1.627529 1.173989 
1 1 1   10   17   49 o   28.640   0.6148   8.2805   0.3289   8.3810   0.4006   8.0725   0.5763   28.924   0.6924   28.357   1.0162 0.5669212 1.229686 
1 1 1   10   17   50 f   34.688   0.4411   12.102   0.3011   12.330   0.3941   11.783   0.4665   35.087   0.5616   34.288   0.6803 0.7993546 0.8821702 
1 1 1   10   17   51 o   18.274   0.7176   3.5112   0.2436   3.8351   0.3024   2.9127   0.4110   19.551   0.7733   16.998   1.2090 2.553236 1.435152 
1 1 1   10   17   52 o   24.090   0.4409   5.9852   0.1948   6.2624   0.2359   5.3912   0.3453   25.006   0.4716   23.175   0.7450 1.830898 0.8817505 
1 1 1   10   17   53 o   33.236   0.2713   11.140   0.1675   11.281   0.2030   10.840   0.2964   33.575   0.3023   32.896   0.4505 0.6791763 0.5425016 
1 1 1   10   17   54 o   20.546   0.2612   4.2931   0.0958   4.3774   0.1131   4.0790   0.1803   20.915   0.2705   20.177   0.4468 0.7377415 0.5223308 
1 1 1   10   17   55 o   11.966   1.0365   1.5028   0.2404   1.1041   0.3440   1.8835   0.3362   10.335   1.6642   13.598   1.2361 -3.263468 2.073008 
1 1 1   10   17   56 o   34.526   0.3907   11.993   0.2683   11.769   0.3990   12.177   0.3624   34.223   0.5829   34.828   0.5203 -0.6057281 0.7813426 
1 1 1   10   17   57 o   26.596   0.3639   7.1145   0.1927   7.0126   0.2856   7.1997   0.2610   26.415   0.5406   26.778   0.4874 -0.3625584 0.7278748 
1 1 1   10   17   58 o   5.0856   1.2969   0.2388   0.1686   0.2867   0.2523   0.2001   0.2267   5.3858   1.8889   4.7853   1.7775 0.6005154 2.593718 
1 1 1   10   17   59 o   11.258   0.6458   1.2847   0.1448   1.4316   0.2167   1.1662   0.1946   11.835   0.9156   10.682   0.9109 1.152116 1.291540 
1 1 1   10   17   60 o   10.548   0.6417   1.1407   0.1347   1.3033   0.1951   0.9925   0.1862   11.278   0.8649   9.8179   0.9483 1.460162 1.283452 
1 1 1   10   17   61 o   9.8713   0.5515   1.0026   0.1059   0.9801   0.1696   1.0169   0.1356   9.7515   0.8697   9.9911   0.6784 -0.2395964 1.102975 
1 1 1   10   17   62 o   7.5292   0.6777   0.5980   0.1004   0.5592   0.1534   0.6270   0.1327   7.2798   1.0533   7.7786   0.8532 -0.4987540 1.355481 
1 1 1   10   17   63 o   8.3797   0.4987   0.7247   0.0826   0.5888   0.1149   0.8700   0.1187   7.5448   0.7612   9.2146   0.6443 -1.669865 0.9973305 
1 1 1   10   17   64 o   10.146   0.1920   1.0359   0.0389   1.0105   0.0561   1.0594   0.0540   10.025   0.2798   10.268   0.2629 -0.2432861 0.3839567 
1 1 1   10   17   65 o   7.3782   0.7687   0.5956   0.1127   0.5465   0.1493   0.6606   0.1718   7.0462   1.0596   7.7101   1.1138 -0.6638474 1.537355 
1 1 1   10   17   66 o   10.400   0.4951   1.1552   0.1012   1.2274   0.1345   1.0609   0.1537   10.839   0.6206   9.9607   0.7717 0.8779993 0.9902557 
1 1 1   10   17   67 o   2.8509   0.8785   0.0253   0.0950   0.0548   0.1300  -0.0083   0.1390   2.9761   1.2608   2.7256   1.2238 0.2504909 1.757031 
1 1 1   10   17   68 o   7.4974   0.5457   0.6077   0.0811   0.6764   0.1130   0.5346   0.1166   7.9786   0.7079   7.0161   0.8308 0.9625797 1.091484 
1 1 1   10   17   69 o   2.5559   0.7921   0.0074   0.0777  -0.0101   0.1081   0.0261   0.1118   2.4396   1.0878   2.6721   1.1517 -0.2325339 1.584207 
1 1 1   10   17   70 o   5.0526   0.6884   0.2973   0.0673   0.4255   0.0961   0.1737   0.0944   6.2981   0.7629   3.8071   1.1462 2.491046 1.376872 
1 1 1   10   17   71 o   3.5429   0.7652   0.1401   0.0632   0.2173   0.0927   0.0731   0.0863   4.2817   1.0815   2.8041   1.0828 1.477640 1.530399 
1 1 1   10   17   72 o   2.5340   0.7460   0.0365   0.0618   0.0319   0.0810   0.0430   0.0958   2.4253   1.0094   2.6428   1.0986 -0.2174964 1.491911 
1 1 1   10   17   73 o   2.2903   0.6792   0.0236   0.0524   0.0275   0.0763   0.0201   0.0721   2.3430   0.9779   2.2376   0.9429 0.1054227 1.358380 
1 1 1   10   17   74 o   2.4467   0.6788   0.0488   0.0484   0.0482   0.0706   0.0494   0.0664   2.4608   0.9723   2.4327   0.9475 0.2812052E-01 1.357627 
1 1 1   10   18    0 o   20.359   6.7811   6.1137   4.3669   6.1137   4.3669   6.1137   4.3669   20.359   9.5899   20.359   9.5899 0.000000 0.000000 
1 1 1   10   18    1 o  114.217   1.7270  130.522   3.9450  130.263   5.5776  130.781   5.5806  114.104   2.4441  114.331   2.4406 -0.2268677 3.453977 
1 1 1   10   18    2 o  293.837   1.8735  863.598   11.008  878.513   15.778  849.454   15.365  296.307   2.6624  291.367   2.6367 4.940125 3.747013 
1 1 1   10   18    3 o  333.225   1.9542  1110.57   13.018  1093.06   18.100  1129.34   18.738  330.507   2.7383  335.943   2.7888 -5.435852 3.908420 
1 1 1   10   18    4 o  195.340   1.4266  381.303   5.5665  373.874   7.6557  389.635   8.1082  193.325   1.9800  197.355   2.0542 -4.030228 2.853108 
1 1 1   10   18    5 o  354.119   2.1433  1254.05   15.168  1231.26   20.968  1279.07   21.968  350.750   2.9891  357.487   3.0726 -6.736938 4.286647 
1 1 1   10   18    6 o   54.591   2.3602   29.913   2.5559   25.202   3.5726   34.852   3.6580   50.172   3.5603   59.010   3.0995 -8.837856 4.720493 
1 1 1   10   18    7 o  343.987   1.8916  1183.94   13.012  1176.83   18.217  1191.34   18.592  342.934   2.6560  345.039   2.6941 -2.105042 3.783252 
1 1 1   10   18    8 o   27.342   4.2143   7.6623   2.2411   5.9958   3.0037   9.7549   3.3658   23.992   6.2123   30.693   5.6964 -6.701426 8.428649 
1 1 1   10   18    9 o  238.424   1.4004  568.529   6.6759  562.589   9.3114  574.812   9.5764  237.144   1.9632  239.705   1.9975 -2.560638 2.800793 
1 1 1   10   18   10 o   57.925   1.9500   33.824   2.2344   35.509   2.9935   31.704   3.3576   59.570   2.5126   56.281   2.9829 3.289509 3.900052 
1 1 1   10   18   11 o  163.132   1.1934  265.976   3.8911  260.465   5.3850  271.998   5.6288  161.366   1.6686  164.898   1.7068 -3.532669 2.386861 
1 1 1   10   18   12 o  173.296   1.4140  300.889   4.8382  303.263   6.3681  297.647   7.4409  174.113   1.8287  172.480   2.1570 1.632248 2.827902 
1 1 1   10   18   13 o  185.192   1.2796  342.919   4.7330  346.328   6.8887  339.871   6.5138  186.062   1.8512  184.322   1.7670 1.739227 2.559116 
1 1 1   10   18   14 o   53.091   1.7722   28.244   1.8789   29.924   2.6489   26.544   2.6654   54.683   2.4221   51.499   2.5878 3.183819 3.544442 
1 1 1   10   18   15 o  139.201   1.1100  193.806   3.0901  196.275   4.4022  191.407   4.3387  140.075   1.5714  138.327   1.5683 1.748154 2.220065 
1 1 1   10   18   16 o  198.963   1.2137  396.029   4.8296  396.611   6.8480  395.454   6.8122  199.108   1.7197  198.818   1.7132 0.2903595 2.427405 
1 1 1   10   18   17 o   54.325   1.7937   29.776   1.9307   31.757   2.6157   27.406   2.8616   56.330   2.3218   52.321   2.7346 4.008995 3.587346 
1 1 1   10   18   18 o   50.060   1.6517   24.955   1.6490   22.669   2.2479   27.619   2.4265   47.590   2.3617   52.531   2.3096 -4.941040 3.303342 
1 1 1   10   18   19 o  142.537   1.0865  203.055   3.0854  205.443   4.5817  201.074   4.1737  143.301   1.5986  141.773   1.4720 1.527298 2.173094 
1 1 1   10   18   20 o   23.385   3.1239   5.6609   1.4064   5.4945   1.9371   5.8463   2.0451   23.022   4.3652   23.749   4.4699 -0.7262383 6.247793 
1 1 1   10   18   21 o  184.408   1.1644  339.916   4.2897  333.279   5.9087  347.313   6.2379  182.508   1.6187  186.307   1.6741 -3.799362 2.328718 
1 1 1   10   18   22 o  162.702   1.1721  264.407   3.8037  271.245   5.6178  258.619   5.1687  164.638   1.7061  160.767   1.6075 3.871048 2.344107 
1 1 1   10   18   23 o  162.189   1.0320  263.008   3.3461  257.334   4.6438  269.135   4.8255  160.372   1.4478  164.007   1.4711 -3.634720 2.064086 
1 1 1   10   18   24 o   65.124   1.0936   42.477   1.4230   43.597   1.9868   41.297   2.0392   66.007   1.5050   64.240   1.5871 1.767128 2.187223 
1 1 1   10   18   25 o  108.193   0.9463  117.195   2.0430  118.282   2.8032  115.965   2.9839  108.730   1.2890  107.656   1.3858 1.074501 1.892667 
1 1 1   10   18   26 o   29.048   1.9799   8.3840   1.1448   7.4137   1.5424   9.5738   1.7081   27.193   2.8361   30.904   2.7635 -3.710566 3.959872 
1 1 1   10   18   27 o   47.924   1.2160   23.048   1.1625   24.575   1.6282   21.460   1.6603   49.550   1.6430   46.299   1.7930 3.250671 2.431950 
1 1 1   10   18   28 o   86.342   0.9112   74.708   1.5697   76.409   2.1605   72.807   2.2844   87.387   1.2362   85.298   1.3391 2.089211 1.822439 
1 1 1   10   18   29 o  105.659   0.8352  111.590   1.7638  108.540   2.4429  114.912   2.5492  104.153   1.1728  107.165   1.1894 -3.012321 1.670320 
1 1 1   10   18   30 o  110.318   0.9033  121.835   1.9919  123.282   2.7783  120.303   2.8572  110.994   1.2516  109.641   1.3030 1.352440 1.806695 
1 1 1   10   18   31 o   81.562   0.8476   66.577   1.3761   66.647   1.8590   66.492   2.0468   81.613   1.1389   81.512   1.2555 0.1005630 1.695124 
1 1 1   10   18   32 o   33.828   1.2660   11.485   0.8512   13.136   1.2167   9.9030   1.1913   36.217   1.6798   31.439   1.8946 4.777304 2.532068 
1 1 1   10   18   33 o   42.336   1.0122   17.943   0.8568   17.430   1.2056   18.467   1.2180   41.724   1.4448   42.948   1.4179 -1.224072 2.024332 
1 1 1   10   18   34 o   39.663   1.0631   15.795   0.8398   15.248   1.2329   16.269   1.1471   39.018   1.5800   40.309   1.4228 -1.291512 2.126197 
1 1 1   10   18   35 o   76.784   0.7277   59.013   1.1173   59.683   1.5692   58.324   1.5913   77.227   1.0160   76.341   1.0422 0.8858948 1.455493 
1 1 1   10   18   36 o  116.192   0.7718  134.912   1.7858  137.412   2.6620  132.866   2.4081  117.165   1.1360  115.219   1.0450 1.945557 1.543551 
1 1 1   10   18   37 o   38.266   0.9482   14.660   0.7254   15.240   1.0357   14.102   1.0164   39.009   1.3275   37.523   1.3544 1.485645 1.896482 
1 1 1   10   18   38 o   28.568   1.1991   8.1896   0.6836   8.2689   0.9381   8.1000   0.9981   28.719   1.6333   28.418   1.7561 0.3006077 2.398239 
1 1 1   10   18   39 o   92.359   0.6796   85.376   1.2552   84.629   1.7606   86.149   1.7900   91.948   0.9574   92.770   0.9647 -0.8217010 1.359141 
1 1 1   10   18   40 o   19.276   1.5876   3.7443   0.6109   3.5427   0.8727   3.9381   0.8556   18.762   2.3256   19.790   2.1617 -1.027842 3.175148 
1 1 1   10   18   41 o   72.056   0.6523   51.976   0.9398   51.752   1.3141   52.210   1.3446   71.899   0.9139   72.214   0.9310 -0.3154526 1.304576 
1 1 1   10   18   42 o   16.117   1.6494   2.6114   0.5305   2.8670   0.7730   2.3839   0.7293   16.862   2.2921   15.372   2.3724 1.490759 3.298795 
1 1 1   10   18   43 o   32.040   0.9463   10.218   0.6039   11.251   0.9044   9.3862   0.8113   33.489   1.3504   30.590   1.3261 2.899363 1.892592 
1 1 1   10   18   44 o   65.169   0.6384   42.429   0.8298   43.978   1.2276   41.126   1.1261   66.259   0.9264   64.079   0.8787 2.179291 1.276785 
1 1 1   10   18   45 o   16.707   1.3063   2.8825   0.4068   3.0154   0.4995   2.6206   0.7012   17.321   1.4420   16.094   2.1785 1.226303 2.612512 
1 1 1   10   18   46 o   25.317   0.9363   6.4577   0.4728   6.1779   0.6855   6.7116   0.6529   24.787   1.3827   25.847   1.2630 -1.060169 1.872680 
1 1 1   10   18   47 o   19.539   1.1450   3.8389   0.4428   3.9246   0.6799   3.7757   0.5835   19.717   1.7242   19.361   1.5069 0.3560467 2.289915 
1 1 1   10   18   48 o   33.897   0.4957   11.509   0.3304   11.491   0.4295   11.534   0.5171   33.872   0.6340   33.922   0.7622 -0.4985428E-01 0.9913752 
1 1 1   10   18   49 o   38.162   0.4546   14.648   0.3396   14.873   0.4394   14.316   0.5352   38.534   0.5701   37.790   0.7081 0.7443962 0.9091061 
1 1 1   10   18   50 o   22.204   0.5806   4.8040   0.2324   4.6248   0.2723   5.2853   0.4462   21.481   0.6337   22.928   0.9730 -1.446926 1.161187 
1 1 1   10   18   51 o   18.641   0.5765   3.5582   0.2046   3.7281   0.2566   3.2615   0.3391   19.278   0.6655   18.003   0.9416 1.275009 1.153065 
1 1 1   10   18   52 o   20.637   0.4722   4.3610   0.1887   4.6754   0.2438   3.8916   0.2979   21.594   0.5646   19.680   0.7570 1.913555 0.9443181 
1 1 1   10   18   53 o   4.5737   1.3111   0.0603   0.1858  -0.0388   0.2360   0.2220   0.3014   3.7839   1.6521   5.3635   2.0363 -1.579548 2.622182 
1 1 1   10   18   54 o   16.327   0.4020   2.7768   0.0929   2.8209   0.1011   2.5352   0.2366   16.786   0.3011   15.868   0.7455 0.9181957 0.8040177 
1 1 1   10   18   55 o   5.0707   1.1346   0.2679   0.1294   0.3069   0.1644   0.2044   0.2099   5.3700   1.4826   4.7714   1.7179 0.5986757 2.269180 
1 1 1   10   18   56 o   18.951   0.5452   3.6025   0.2043   3.7982   0.3167   3.4631   0.2674   19.377   0.8173   18.526   0.7217 0.8511696 1.090305 
1 1 1   10   18   57 o   19.800   0.4616   3.9901   0.1754   3.8249   0.2891   4.0864   0.2207   19.448   0.7433   20.153   0.5476 -0.7053337 0.9232125 
1 1 1   10   18   58 o   3.3623   1.0800  -0.1128   0.1597  -0.1884   0.2354  -0.0482   0.2175   3.2124   1.4980   3.5122   1.5562 -0.2998261 2.160009 
1 1 1   10   18   59 o   7.5687   0.9433   0.6148   0.1395   0.6065   0.2032   0.6222   0.1918   7.4435   1.4163   7.6940   1.2464 -0.2505689 1.886653 
1 1 1   10   18   60 o   5.3946   1.1283   0.3305   0.1333   0.2477   0.1946   0.4037   0.1829   4.8213   1.6622   5.9680   1.5262 -1.146603 2.256626 
1 1 1   10   18   61 o   16.019   0.2663   2.6845   0.0768   2.3463   0.1392   2.8322   0.0920   15.239   0.4568   16.798   0.2738 -1.558524 0.5326118 
1 1 1   10   18   62 o   5.6660   0.8648   0.3694   0.0973   0.2493   0.1443   0.4693   0.1316   4.6697   1.4197   6.6623   0.9879 -1.992622 1.729574 
1 1 1   10   18   63 o   9.0454   0.4070   0.8400   0.0733   0.7766   0.1056   0.8990   0.1019   8.7036   0.6066   9.3871   0.5429 -0.6835842 0.8140383 
1 1 1   10   18   64 o   9.1699   0.1966   0.8494   0.0358   0.8162   0.0530   0.8774   0.0487   9.0004   0.2942   9.3394   0.2607 -0.3390751 0.3931271 
1 1 1   10   18   65 o   8.7189   0.5186   0.9662   0.0402   0.9914   0.0417   0.6292   0.1525   9.9323   0.2100   7.5055   1.0158 2.426787 1.037255 
1 1 1   10   18   66 o   5.7147   0.8678   0.3956   0.0960   0.3758   0.1298   0.4195   0.1427   5.5764   1.1986   5.8530   1.2552 -0.2765207 1.735553 
1 1 1   10   18   67 o   5.8990   0.7484   0.4039   0.0851   0.4004   0.1194   0.4076   0.1213   5.8753   1.0540   5.9227   1.0629 -0.4735661E-01 1.496829 
1 1 1   10   18   68 o   5.2455   0.7569   0.3216   0.0779   0.3815   0.1097   0.2604   0.1108   5.8651   0.9350   4.6260   1.1905 1.239177 1.513756 
1 1 1   10   18   69 o   3.1776   0.8459   0.1057   0.0732   0.1177   0.1059   0.0947   0.1013   3.2832   1.2159   3.0720   1.1763 0.2111309 1.691756 
1 1 1   10   18   70 o   3.2997   0.8372   0.1217   0.0701   0.1234   0.1056   0.1204   0.0936   3.3305   1.2167   3.2690   1.1504 0.6153321E-01 1.674472 
1 1 1   10   18   71 o   2.4416   0.7322   0.0011   0.0657   0.0801   0.0967  -0.0668   0.0896   2.9288   1.1430   1.9544   0.9154 0.9743820 1.464407 
1 1 1   10   18   72 o   2.2061   0.6962  -0.0161   0.0633   0.0095   0.0846  -0.0486   0.0953   2.3042   0.9975   2.1080   0.9713 0.1961732 1.392303 
1 1 1   10   18   73 o   2.0326   0.6422  -0.0208   0.0539   0.0089   0.0783  -0.0476   0.0744   2.2278   0.9619   1.8373   0.8510 0.3904532 1.284311 
1 1 1   10   19    0 o   31.975   3.3713   10.680   2.9170   10.680   2.9170   10.680   2.9170   31.975   4.7678   31.975   4.7678 0.000000 0.000000 
1 1 1   10   19    1 o   22.885   4.3666   5.4260   2.0543   4.7306   2.8937   6.1325   2.9168   21.531   6.3141   24.239   6.0332 -2.708822 8.733164 
1 1 1   10   19    2 o  267.618   1.5564  715.579   8.3217  696.276   11.456  737.139   12.108  263.805   2.1714  271.431   2.2304 -7.626953 3.112790 
1 1 1   10   19    3 o  244.828   1.4710  599.678   7.2027  597.913   10.164  601.459   10.208  244.466   2.0789  245.190   2.0816 -0.7236633 2.941960 
1 1 1   10   19    4 o  212.445   1.6578  451.883   7.0395  438.280   10.024  465.118   9.8880  209.286   2.3949  215.604   2.2931 -6.317993 3.315664 
1 1 1   10   19    5 o   94.719   1.4624   89.729   2.7698   91.582   3.9610   87.956   3.8747   95.676   2.0700   93.763   2.0662 1.913277 2.924750 
1 1 1   10   19    6 o   61.566   1.9315   37.933   2.3776   37.821   3.3184   38.051   3.4082   61.474   2.6990   61.659   2.7638 -0.1849174 3.863065 
1 1 1   10   19    7 o  198.589   1.4953  394.640   5.9311  393.434   8.6076  395.730   8.1840  198.297   2.1704  198.880   2.0575 -0.5834198 2.990642 
1 1 1   10   19    8 o  220.316   1.4744  485.888   6.4920  493.061   9.0534  478.295   9.3144  221.993   2.0391  218.639   2.1301 3.354401 2.948758 
1 1 1   10   19    9 o  350.174   2.0454  1227.98   14.309  1237.56   19.816  1217.54   20.683  351.611   2.8179  348.737   2.9654 2.874146 4.090765 
1 1 1   10   19   10 o  142.399   1.2582  201.885   3.5538  195.652   4.7004  210.203   5.4297  139.849   1.6805  144.950   1.8730 -5.100616 2.516375 
1 1 1   10   19   11 o   29.920   3.0021   9.0560   1.7795   9.8359   2.4290   8.1526   2.6143   31.329   3.8767   28.510   4.5849 2.818665 6.004140 
1 1 1   10   19   12 o  117.486   1.3746  138.258   3.1727  138.921   4.1228  137.296   4.9684  117.838   1.7494  117.134   2.1208 0.7039337 2.749198 
1 1 1   10   19   13 o   79.900   1.2621   63.891   2.0152   64.336   2.7982   63.411   2.9046   80.190   1.7447   79.610   1.8242 0.5798950 2.524284 
1 1 1   10   19   14 o   32.300   2.4814   10.477   1.5814   8.3433   2.1903   12.802   2.2857   28.851   3.7959   35.749   3.1968 -6.898577 4.962735 
1 1 1   10   19   15 o  132.483   1.0452  175.530   2.7687  173.107   3.8669  178.079   3.9661  131.546   1.4698  133.421   1.4863 -1.875046 2.090316 
1 1 1   10   19   16 o  131.655   1.2878  173.426   3.3906  176.567   4.8125  170.330   4.7778  132.839   1.8114  130.471   1.8310 2.367920 2.575598 
1 1 1   10   19   17 o   85.598   1.1701   73.486   1.9940   75.356   2.7139   71.293   2.9393   86.787   1.5636   84.410   1.7411 2.376823 2.340132 
1 1 1   10   19   18 o  288.613   1.5219  833.817   8.7847  834.455   12.440  833.183   12.407  288.723   2.1543  288.504   2.1502 0.2196960 3.043751 
1 1 1   10   19   19 o  100.276   1.2367  100.710   2.4520  101.194   3.2376  100.059   3.7551  100.564   1.6097   99.987   1.8778 0.5766373 2.473303 
1 1 1   10   19   20 o   81.685   1.0262   66.744   1.6758   69.510   2.3898   64.068   2.3504   83.350   1.4336   80.020   1.4686 3.330162 2.052353 
1 1 1   10   19   21 o  122.381   0.9523  149.835   2.3307  150.974   3.3183  148.725   3.2743  122.840   1.3507  121.922   1.3428 0.9181366 1.904562 
1 1 1   10   19   22 o   39.438   1.6435   15.560   1.2951   15.973   1.8807   15.188   1.7862   39.933   2.3548   38.942   2.2933 0.9907951 3.287031 
1 1 1   10   19   23 o   95.164   0.9302   90.624   1.7702   91.583   2.4888   89.643   2.5184   95.674   1.3007   94.654   1.3303 1.019653 1.860483 
1 1 1   10   19   24 o  158.943   0.9874  252.760   3.1385  250.627   4.4000  254.968   4.4780  158.262   1.3901  159.625   1.4027 -1.363632 1.974785 
1 1 1   10   19   25 o  151.400   0.9603  229.282   2.9068  225.983   4.0507  232.784   4.1737  150.278   1.3477  152.521   1.3682 -2.242874 1.920536 
1 1 1   10   19   26 o  131.003   0.9458  171.824   2.4675  172.673   3.3427  170.809   3.6577  131.363   1.2723  130.644   1.3999 0.7194824 1.891677 
1 1 1   10   19   27 o  193.732   1.0845  375.691   4.2020  374.575   5.9298  376.816   5.9554  193.443   1.5327  194.020   1.5347 -0.5773315 2.169009 
1 1 1   10   19   28 o   70.773   0.9379   50.346   1.3214   47.042   1.9214   53.310   1.8201   68.557   1.4013   72.988   1.2468 -4.431252 1.875718 
1 1 1   10   19   29 o   79.633   0.8219   63.457   1.3088   63.640   1.8411   63.269   1.8611   79.750   1.1543   79.516   1.1702 0.2337112 1.643720 
1 1 1   10   19   30 o   33.080   1.3563   10.976   0.8963   11.405   1.2562   10.531   1.2792   33.741   1.8615   32.418   1.9730 1.323177 2.712578 
1 1 1   10   19   31 o   45.943   0.9994   21.149   0.9159   23.124   1.3048   19.229   1.2861   48.062   1.3574   43.824   1.4673 4.238186 1.998896 
1 1 1   10   19   32 o   70.388   0.7908   49.579   1.1118   49.491   1.5333   49.676   1.6144   70.324   1.0902   70.452   1.1458 -0.1281586 1.581532 
1 1 1   10   19   33 o   54.210   0.8225   29.409   0.8915   28.334   1.2520   30.513   1.2697   53.205   1.1766   55.214   1.1498 -2.009064 1.645088 
1 1 1   10   19   34 o   59.829   0.7622   35.819   0.9119   34.960   1.2810   36.703   1.2985   59.101   1.0838   60.557   1.0722 -1.455860 1.524493 
1 1 1   10   19   35 o   26.009   1.4889   6.7640   0.7698   7.0123   1.1628   6.5703   1.0270   26.427   2.2000   25.590   2.0067 0.8376942 2.977753 
1 1 1   10   19   36 o   23.318   1.5087   5.4820   0.7005   4.9596   1.0002   5.9850   0.9815   22.218   2.2508   24.418   2.0097 -2.200439 3.017450 
1 1 1   10   19   37 o   68.139   0.7240   46.492   0.9864   45.741   1.4039   47.225   1.3862   67.594   1.0385   68.684   1.0091 -1.090103 1.448062 
1 1 1   10   19   38 o   60.983   0.7346   37.176   0.8943   36.338   1.2221   38.143   1.3122   60.245   1.0143   61.720   1.0631 -1.474995 1.469299 
1 1 1   10   19   39 o   83.733   0.6893   70.198   1.1542   70.282   1.6170   70.111   1.6479   83.785   0.9650   83.681   0.9846 0.1036148 1.378634 
1 1 1   10   19   40 o   22.839   1.3455   5.2445   0.6122   5.8702   0.8781   4.6527   0.8540   24.170   1.8166   21.508   1.9853 2.662054 2.690956 
1 1 1   10   19   41 f  100.169   0.6619  100.488   1.3260   99.890   1.8795  101.081   1.8711   99.871   0.9409  100.466   0.9312 -0.5949707 1.323813 
1 1 1   10   19   42 o   75.320   0.6212   56.821   0.9344   56.974   1.2868   56.650   1.3589   75.431   0.8530   75.210   0.9034 0.2208862 1.242485 
1 1 1   10   19   43 o   29.239   0.8240   8.5921   0.4806   8.2770   0.6972   8.8775   0.6635   28.723   1.2136   29.755   1.1149 -1.031225 1.647996 
1 1 1   10   19   44 o   18.987   1.1205   3.6486   0.4231   3.3759   0.6166   3.8911   0.5815   18.305   1.6843   19.669   1.4783 -1.363859 2.241051 
1 1 1   10   19   45 o   20.482   1.0585   4.1962   0.4273   4.3786   0.6694   4.0707   0.5551   20.845   1.6058   20.119   1.3796 0.7260799 2.117016 
1 1 1   10   19   46 o   48.149   0.5606   23.287   0.5365   22.710   0.7992   23.761   0.7238   47.599   0.8395   48.700   0.7431 -1.100899 1.121174 
1 1 1   10   19   47 o   50.855   0.4695   25.886   0.4757   25.632   0.6430   26.193   0.7069   50.584   0.6355   51.127   0.6914 -0.5431557 0.9390891 
1 1 1   10   19   48 o   45.248   0.5144   20.561   0.4645   21.089   0.6407   19.976   0.6743   45.867   0.6985   44.630   0.7554 1.236450 1.028853 
1 1 1   10   19   49 o   33.389   0.5359   11.204   0.3573   11.627   0.4980   10.755   0.5129   34.043   0.7314   32.734   0.7835 1.309013 1.071835 
1 1 1   10   19   50 o   11.583   0.9970   1.3971   0.2216   1.5134   0.2841   1.2164   0.3543   12.242   1.1605   10.924   1.6215 1.317526 1.993973 
1 1 1   10   19   51 o   28.881   0.3918   8.4141   0.2238   8.7510   0.2988   7.9835   0.3378   29.550   0.5056   28.212   0.5986 1.337997 0.7835743 
1 1 1   10   19   52 o   7.2439   1.2039   0.5778   0.1765   0.7142   0.2297   0.3813   0.2757   8.3710   1.3719   6.1167   1.9788 2.254339 2.407807 
1 1 1   10   19   53 o   5.2566   1.2476   0.2661   0.1647   0.3892   0.2167   0.0977   0.2534   6.0422   1.7139   4.4710   1.8133 1.571144 2.495110 
1 1 1   10   19   54 o   27.747   0.2957   7.8969   0.1538   8.2653   0.1897   7.1903   0.2627   28.726   0.3301   26.767   0.4907 1.958939 0.5913876 
1 1 1   10   19   55 o   14.041   0.4279   2.0175   0.0807   2.0294   0.0867   1.9394   0.2215   14.234   0.3044   13.848   0.7997 0.3861256 0.8557035 
1 1 1   10   19   56 o   4.5252   1.0965   0.2049   0.1202   0.2506   0.1466   0.1113   0.2099   4.8534   1.4207   4.1970   1.6705 0.6564002 2.192946 
1 1 1   10   19   57 o   18.578   0.1726   3.4620   0.0640   3.6011   0.0894   3.3154   0.0917   18.962   0.2358   18.193   0.2522 0.7696819 0.3452036 
1 1 1   10   19   58 f   9.3928   0.8479   0.9083   0.1546   0.9911   0.2551   0.8602   0.1943   9.6809   1.3178   9.1047   1.0673 0.5762386 1.695753 
1 1 1   10   19   59 o   12.699   0.4653   1.6600   0.1162   1.5150   0.1764   1.7713   0.1545   12.180   0.7240   13.218   0.5845 -1.037875 0.9305007 
1 1 1   10   19   60 o   4.0645   1.1115   0.1399   0.1292   0.1888   0.1889   0.0970   0.1771   4.3674   1.6225   3.7616   1.5197 0.6058619 2.223082 
1 1 1   10   19   61 o   6.8041   0.7613   0.4933   0.1032   0.5070   0.1538   0.4821   0.1391   6.8723   1.1190   6.7359   1.0325 0.1363964 1.522580 
1 1 1   10   19   62 o   3.8703   0.9522   0.1595   0.0929   0.1013   0.1380   0.2077   0.1256   3.4722   1.3634   4.2685   1.3297 -0.7962372 1.904423 
1 1 1   10   19   63 o   6.0793   0.8472   0.4636   0.0918   0.3145   0.1629   0.5330   0.1112   5.0434   1.5035   7.1152   0.7812 -2.071879 1.694328 
1 1 1   10   19   64 o   3.4556   0.8361   0.1365   0.0694   0.1203   0.1085   0.1477   0.0903   3.3454   1.2322   3.5659   1.1305 -0.2204711 1.672230 
1 1 1   10   19   65 o   2.8669   0.9006   0.0095   0.1036   0.0012   0.1437   0.0185   0.1494   2.8060   1.2525   2.9277   1.2945 -0.1217389 1.801233 
1 1 1   10   19   66 o   2.9097   0.8847   0.0374   0.0939   0.0714   0.1322   0.0027   0.1335   3.0873   1.2876   2.7320   1.2138 0.3553290 1.769471 
1 1 1   10   19   67 o   8.2397   0.4890   0.7182   0.0804   0.7810   0.1161   0.6602   0.1116   8.5966   0.6751   7.8828   0.7076 0.7138033 0.9779601 
1 1 1   10   19   68 o   3.2764   0.8595   0.1033   0.0807   0.0203   0.1144   0.1856   0.1139   2.6614   1.1561   3.8914   1.2722 -1.230014 1.719053 
1 1 1   10   19   69 o   3.9287   0.8315   0.1865   0.0704   0.1930   0.1010   0.1803   0.0981   3.9905   1.1825   3.8669   1.1694 0.1236322 1.663054 
1 1 1   10   19   70 o   3.7519   0.8585   0.1696   0.0730   0.1675   0.1138   0.1710   0.0952   3.7275   1.2715   3.7763   1.1538 -0.4883170E-01 1.716987 
1 1 1   10   19   71 o   3.6470   0.8063   0.1575   0.0650   0.1492   0.0879   0.1675   0.0966   3.5564   1.1132   3.7377   1.1668 -0.1813776 1.612621 
1 1 1   10   19   72 o   2.5579   0.7198   0.0245   0.0604  -0.0465   0.0813   0.1115   0.0901   1.9407   0.8955   3.1750   1.1272 -1.234328 1.439651 
1 1 1   10   20    0 o  197.645   1.6860  390.967   9.4220  390.967   9.4220  390.967   9.4220  197.645   2.3843  197.645   2.3843 0.000000 0.000000 
1 1 1   10   20    1 o  240.403   1.3635  578.205   6.5554  574.281   9.2138  582.227   9.3288  239.577   1.9229  241.229   1.9336 -1.650955 2.726993 
1 1 1   10   20    2 f   52.224   1.7608   27.286   1.8385   26.834   2.5603   27.767   2.6416   51.778   2.4724   52.671   2.5077 -0.8922424 3.521538 
1 1 1   10   20    3 o   54.067   1.7153   29.268   1.8537   29.560   2.5841   28.958   2.6607   54.346   2.3774   53.788   2.4733 0.5579605 3.430666 
1 1 1   10   20    4 o  128.101   1.1323  163.922   2.8981  169.315   4.2157  159.090   3.9907  130.096   1.6202  126.107   1.5822 3.988342 2.264651 
1 1 1   10   20    5 o  162.636   1.3041  264.522   4.2409  259.159   5.9192  270.179   6.0792  160.943   1.8389  164.329   1.8497 -3.385986 2.608258 
1 1 1   10   20    6 o  121.798   1.3382  148.918   3.2158  145.360   4.9421  151.531   4.2349  120.526   2.0502  123.070   1.7205 -2.543526 2.676490 
1 1 1   10   20    7 o  145.801   1.1666  212.731   3.3999  214.737   4.7443  210.613   4.8746  146.509   1.6191  145.093   1.6798 1.415756 2.333103 
1 1 1   10   20    8 o  139.227   1.1667  193.828   3.2375  195.135   4.7877  192.727   4.3946  139.657   1.7141  138.798   1.5831 0.8594208 2.333308 
1 1 1   10   20    9 o  238.805   1.5180  570.956   7.2465  580.832   10.149  560.686   10.350  240.915   2.1064  236.694   2.1863 4.221756 3.035930 
1 1 1   10   20   10 o   74.170   1.3901   55.021   2.0599   54.458   2.8418   55.643   2.9901   73.772   1.9261   74.569   2.0049 -0.7963028 2.780208 
1 1 1   10   20   11 o   83.821   1.2968   70.305   2.1736   70.527   3.0501   70.077   3.0984   83.955   1.8165   83.686   1.8512 0.2690964 2.593593 
1 1 1   10   20   12 o  147.970   1.2535  218.959   3.7087  224.540   5.3224  213.691   5.1706  149.802   1.7765  146.138   1.7691 3.663467 2.507093 
1 1 1   10   20   13 o  163.592   1.2752  267.871   4.1427  268.400   5.5409  267.200   6.2381  163.782   1.6916  163.402   1.9088 0.3796844 2.550486 
1 1 1   10   20   14 o  118.883   1.2582  141.340   2.9904  138.285   4.1590  144.609   4.3027  117.555   1.7690  120.212   1.7896 -2.657043 2.516362 
1 1 1   10   20   15 o   53.580   1.4512   28.733   1.5525   28.671   2.1325   28.802   2.2645   53.520   1.9922   53.640   2.1108 -0.1196785 2.902493 
1 1 1   10   20   16 o   82.921   1.0845   68.757   1.7959   68.045   2.4684   69.558   2.6177   82.466   1.4966   83.376   1.5698 -0.9097595 2.168942 
1 1 1   10   20   17 o   45.785   1.5327   21.043   1.3975   21.648   1.9067   20.340   2.0542   46.501   2.0502   45.069   2.2790 1.431885 3.065438 
1 1 1   10   20   18 o   78.657   1.0532   61.908   1.6568   62.312   2.3436   61.505   2.3425   78.913   1.4849   78.401   1.4939 0.5127029 2.106338 
1 1 1   10   20   19 o  101.513   1.0073  103.062   2.0309  103.533   3.0601  102.691   2.7151  101.717   1.5042  101.310   1.3400 0.4070740 2.014517 
1 1 1   10   20   20 o  181.736   1.0773  330.433   3.9148  334.348   5.6070  326.710   5.4682  182.785   1.5338  180.687   1.5132 2.098160 2.154560 
1 1 1   10   20   21 o   71.338   1.2983   50.902   1.7798   50.785   2.2261   51.109   2.9632   71.235   1.5625   71.440   2.0739 -0.2048874 2.596630 
1 1 1   10   20   22 o   63.936   1.2051   40.950   1.5383   41.489   2.1231   40.353   2.2321   64.382   1.6488   63.490   1.7578 0.8918839 2.410105 
1 1 1   10   20   23 o   91.202   0.9238   83.324   1.6822   85.008   2.3255   81.475   2.4363   92.172   1.2615   90.232   1.3500 1.939705 1.847660 
1 1 1   10   20   24 o  105.252   0.8676  110.784   1.8257  108.024   2.5450  113.712   2.6205  103.902   1.2247  106.603   1.2291 -2.700226 1.735107 
1 1 1   10   20   25 f  101.788   0.8560  103.605   1.7417  101.574   2.4177  105.797   2.5112  100.752   1.1998  102.824   1.2211 -2.071678 1.711931 
1 1 1   10   20   26 o   52.776   1.0361   27.874   1.0933   27.628   1.5247   28.133   1.5687   52.537   1.4510   53.014   1.4795 -0.4774323 2.072298 
1 1 1   10   20   27 o   83.789   0.8757   70.244   1.4673   71.029   2.0992   69.494   2.0517   84.247   1.2459   83.332   1.2310 0.9144669 1.751470 
1 1 1   10   20   28 o   83.279   0.8110   69.364   1.3503   68.029   1.8786   70.791   1.9420   82.451   1.1393   84.107   1.1545 -1.656082 1.621964 
1 1 1   10   20   29 o   56.138   0.9119   31.548   1.0237   32.196   1.4484   30.901   1.4471   56.714   1.2769   55.561   1.3023 1.153545 1.823815 
1 1 1   10   20   30 o   53.276   0.8968   28.422   0.9551   29.500   1.3512   27.345   1.3502   54.287   1.2445   52.265   1.2917 2.021988 1.793644 
1 1 1   10   20   31 o   80.533   0.7715   64.853   1.2422   62.784   1.7278   67.066   1.7870   79.205   1.0907   81.861   1.0915 -2.656090 1.543087 
1 1 1   10   20   32 o   16.640   2.3735   2.8648   0.7755   2.3875   1.1002   3.3362   1.0933   15.076   3.6766   18.204   3.0029 -3.127869 4.747048 
1 1 1   10   20   33 f   24.934   1.5468   6.2420   0.7713   6.1492   1.0928   6.3340   1.0886   24.748   2.2079   25.119   2.1669 -0.3708477 3.093641 
1 1 1   10   20   34 o   60.577   0.7897   36.740   0.9567   36.177   1.3539   37.302   1.3521   60.113   1.1262   61.041   1.1075 -0.9282532 1.579491 
1 1 1   10   20   35 f   44.122   0.9285   19.410   0.8144   20.303   1.2319   18.717   1.0854   45.016   1.3683   43.228   1.2555 1.788128 1.856988 
1 1 1   10   20   36 o   28.770   1.2175   8.3307   0.6983   7.7784   1.0043   8.8475   0.9716   27.839   1.8038   29.700   1.6356 -1.861116 2.434932 
1 1 1   10   20   37 o   43.150   0.8739   18.656   0.7525   18.621   1.1014   18.687   1.0304   43.109   1.2775   43.191   1.1929 -0.8205795E-01 1.747832 
1 1 1   10   20   38 f   34.064   0.9434   11.611   0.6417   11.994   0.9401   11.276   0.8780   34.588   1.3589   33.540   1.3089 1.048321 1.886748 
1 1 1   10   20   39 o   35.042   0.8937   12.354   0.6238   11.712   0.9094   12.924   0.8573   34.174   1.3305   35.909   1.1937 -1.734848 1.787493 
1 1 1   10   20   40 o   66.259   0.6120   43.947   0.8098   43.728   1.1140   44.192   1.1793   66.086   0.8429   66.431   0.8876 -0.3451309 1.224036 
1 1 1   10   20   41 o   47.697   0.6206   22.793   0.5918   22.356   0.8428   23.218   0.8311   47.244   0.8920   48.149   0.8631 -0.9051437 1.241194 
1 1 1   10   20   42 o   8.9050   2.1082   0.7656   0.4431   0.6848   0.6381   0.8408   0.6158   8.6307   3.0064   9.1793   2.9563 -0.5486288 4.216358 
1 1 1   10   20   43 o   28.118   0.7746   7.9341   0.4351   7.9095   0.6306   7.9564   0.6011   28.074   1.1231   28.162   1.0672 -0.8800888E-01 1.549237 
1 1 1   10   20   44 o   14.806   1.3346   2.2694   0.3856   1.8297   0.5707   2.6385   0.5230   13.433   2.1243   16.178   1.6163 -2.745026 2.669265 
1 1 1   10   20   45 o   17.725   1.0670   3.2269   0.3711   2.6758   0.5459   3.7005   0.5061   16.274   1.6771   19.175   1.3196 -2.901381 2.134037 
1 1 1   10   20   46 o   12.948   1.3117   1.6895   0.3373   1.9931   0.4999   1.4356   0.4571   14.015   1.7835   11.881   1.9237 2.134298 2.623300 
1 1 1   10   20   47 o   15.956   0.9807   2.5701   0.3128   2.6588   0.4491   2.4865   0.4360   16.224   1.3841   15.688   1.3896 0.5352621 1.961369 
1 1 1   10   20   48 o   10.993   1.2622   1.3003   0.2561   1.4357   0.3258   1.0817   0.4141   11.911   1.3678   10.075   2.1216 1.836017 2.524326 
1 1 1   10   20   49 o   28.247   0.4779   8.0353   0.2640   8.1482   0.3409   7.8662   0.4174   28.506   0.5979   27.987   0.7457 0.5188255 0.9558025 
1 1 1   10   20   50 o   32.698   0.4084   10.777   0.2597   10.960   0.3323   10.488   0.4164   33.069   0.5024   32.326   0.6440 0.7435493 0.8168559 
1 1 1   10   20   51 o   10.812   1.0841   1.1987   0.2344   1.1689   0.3314   1.2284   0.3315   10.674   1.5522   10.949   1.5138 -0.2749166 2.168173 
1 1 1   10   20   52 o   18.534   0.5448   3.4578   0.2001   3.4929   0.3050   3.4313   0.2651   18.607   0.8195   18.461   0.7179 0.1460075 1.089526 
1 1 1   10   20   53 o   8.8730   0.8688   0.7918   0.1525   0.7178   0.1987   0.8981   0.2380   8.3834   1.1849   9.3626   1.2708 -0.9792233 1.737529 
1 1 1   10   20   54 o   18.153   0.3739   3.3726   0.1305   3.5533   0.1659   3.0794   0.2113   18.817   0.4407   17.490   0.6040 1.326733 0.7477399 
1 1 1   10   20   55 o   5.2842   1.0941   0.2750   0.1262   0.1663   0.1631   0.4370   0.1991   4.2449   1.5159   6.3235   1.5780 -2.078585 2.188130 
1 1 1   10   20   56 o   15.158   0.3444   2.3274   0.0774   2.3346   0.0847   2.2913   0.1898   15.263   0.2776   15.054   0.6304 0.2092628 0.6887850 
1 1 1   10   20   57 o   26.986   0.1835   7.3095   0.0987   7.4437   0.1350   7.1552   0.1448   27.255   0.2477   26.716   0.2709 0.5388870 0.3670824 
1 1 1   10   20   58 o   13.806   0.3099   2.0314   0.0616   2.0844   0.0674   1.7639   0.1515   14.421   0.2337   13.191   0.5741 1.229695 0.6198292 
1 1 1   10   20   59 o   14.356   0.1641   2.0687   0.0458   2.0760   0.0583   2.0570   0.0739   14.394   0.2025   14.318   0.2582 0.7525444E-01 0.3281583 
1 1 1   10   20   60 o   4.0255   1.0176   0.1114   0.1217  -0.0819   0.1695   0.3171   0.1749   2.8571   1.3078   5.1940   1.5594 -2.336848 2.035194 
1 1 1   10   20   61 o   5.1453   0.9437   0.2968   0.0996   0.4169   0.1526   0.2077   0.1314   6.0208   1.3039   4.2699   1.3647 1.750967 1.887449 
1 1 1   10   20   62 o   3.8046   0.9591   0.1564   0.0925   0.1959   0.1364   0.1229   0.1258   4.1058   1.3921   3.5034   1.3197 0.6023486 1.918262 
1 1 1   10   20   63 o   7.8536   0.6033   0.7254   0.0722   0.5653   0.1567   0.7685   0.0813   7.0467   1.1117   8.6605   0.4694 -1.613795 1.206681 
1 1 1   10   20   64 o   4.0896   0.8358   0.2205   0.0746   0.1154   0.1450   0.2583   0.0870   3.4175   1.3774   4.7617   0.9470 -1.344215 1.671548 
1 1 1   10   20   65 o   3.5869   0.9459   0.1314   0.0996   0.2365   0.1378   0.0163   0.1442   4.2938   1.3996   2.8799   1.2727 1.413873 1.891759 
1 1 1   10   20   66 o   4.4570   0.9181   0.2454   0.0895   0.1738   0.1226   0.3271   0.1309   3.7837   1.3176   5.1303   1.2789 -1.346557 1.836189 
1 1 1   10   20   67 o   7.9775   0.5305   0.6765   0.0843   0.6267   0.1135   0.7378   0.1260   7.6589   0.7409   8.2962   0.7594 -0.6373682 1.060901 
1 1 1   10   20   68 o   5.2326   0.7559   0.3148   0.0778   0.2456   0.1058   0.3962   0.1147   4.5054   1.1657   5.9597   0.9625 -1.454330 1.511730 
1 1 1   10   20   69 o   2.8591   0.8283   0.0590   0.0755   0.0361   0.1022   0.0865   0.1120   2.6507   1.1199   3.0675   1.2206 -0.4168413 1.656550 
1 1 1   10   20   70 o   2.7402   0.7746   0.0428   0.0674  -0.0165   0.0902   0.1179   0.1014   2.2101   0.9891   3.2703   1.1924 -1.060169 1.549245 
1 1 1   10   20   71 f   4.2845   0.6046   0.2061   0.0507   0.2877   0.0731   0.1304   0.0704   5.2058   0.7022   3.3632   0.9844 1.842574 1.209128 
1 1 1   10   21    0 o  145.801   1.0632  212.693   4.3836  212.693   4.3836  212.693   4.3836  145.801   1.5037  145.801   1.5037 0.000000 0.000000 
1 1 1   10   21    1 o  104.576   1.0631  109.406   2.2235  109.250   3.1319  109.565   3.1573  104.501   1.4985  104.651   1.5085 -0.1502762 2.126274 
1 1 1   10   21    2 o  163.233   1.2380  266.601   4.0416  266.988   5.7176  266.216   5.7138  163.351   1.7501  163.115   1.7515 0.2364502 2.475988 
1 1 1   10   21    3 o  218.688   1.3763  478.586   6.0193  478.385   8.4782  478.790   8.5474  218.643   1.9388  218.734   1.9538 -0.9117126E-01 2.752556 
1 1 1   10   21    4 o  106.176   1.1306  112.815   2.3939  112.447   3.5182  113.133   3.2668  106.013   1.6593  106.340   1.5360 -0.3268356 2.261104 
1 1 1   10   21    5 o  144.205   1.0545  208.042   3.0412  205.899   4.2953  210.195   4.3065  143.460   1.4970  144.950   1.4855 -1.489349 2.108990 
1 1 1   10   21    6 o  158.104   1.0757  250.071   3.4013  248.704   4.7833  251.468   4.8374  157.667   1.5169  158.540   1.5256 -0.8733673 2.151376 
1 1 1   10   21    7 o  186.351   1.1941  347.485   4.4332  347.588   6.0102  347.362   6.5654  186.386   1.6123  186.316   1.7619 0.7046509E-01 2.388261 
1 1 1   10   21    8 o   70.452   1.2758   49.330   1.7749   47.640   2.3148   51.743   2.7650   69.000   1.6774   71.903   1.9228 -2.903084 2.551573 
1 1 1   10   21    9 o  126.840   1.0058  160.912   2.5511  158.729   3.5648  163.203   3.6524  125.959   1.4151  127.721   1.4298 -1.762131 2.011683 
1 1 1   10   21   10 o  116.924   1.0034  136.768   2.3463  135.843   3.2954  137.719   3.3415  116.524   1.4140  117.325   1.4240 -0.8012848 2.006837 
1 1 1   10   21   11 o  110.951   1.0427  123.122   2.3131  125.262   3.3156  121.093   3.2286  111.890   1.4816  110.013   1.4674 1.877029 2.085305 
1 1 1   10   21   12 o   84.676   1.0883   71.754   1.8427   70.219   2.6066   73.287   2.6053   83.770   1.5558   85.582   1.5221 -1.811897 2.176516 
1 1 1   10   21   13 o  131.888   1.0945  174.049   2.8867  170.815   4.0673  177.332   4.0978  130.653   1.5565  133.123   1.5391 -2.470139 2.188978 
1 1 1   10   21   14 o  115.229   1.0810  132.701   2.4890  136.704   3.6128  129.083   3.4340  116.881   1.5455  113.578   1.5117 3.302979 2.161921 
1 1 1   10   21   15 o   17.484   3.5213   3.1178   1.3946   4.6454   1.9007   1.3364   2.0526   21.074   4.6351   13.893   5.3021 7.181349 7.042509 
1 1 1   10   21   16 o   69.330   1.2206   48.191   1.6896   50.507   2.3640   45.772   2.4158   71.038   1.6639   67.622   1.7862 3.416092 2.441118 
1 1 1   10   21   17 o  253.067   1.4877  641.201   7.5286  648.243   10.765  634.461   10.533  254.425   2.1156  251.710   2.0922 2.715149 2.975442 
1 1 1   10   21   18 o   73.569   1.4897   55.106   2.0874   57.353   2.6130   51.144   3.4700   75.694   1.7260   71.445   2.4285 4.249458 2.979383 
1 1 1   10   21   19 o  106.941   1.1250  114.467   2.4062  113.598   3.4003  115.339   3.4054  106.534   1.5959  107.348   1.5862 -0.8138504 2.250039 
1 1 1   10   21   20 o  157.826   1.1677  249.133   3.6312  248.085   4.7393  250.623   5.6505  157.439   1.5051  158.214   1.7857 -0.7754211 2.335425 
1 1 1   10   21   21 o  123.143   0.9320  151.755   2.2953  153.910   3.2479  149.606   3.2443  124.017   1.3095  122.269   1.3267 1.747604 1.864074 
1 1 1   10   21   22 o   77.033   0.9328   59.418   1.4363   61.650   2.0264   57.164   2.0359   78.489   1.2909   75.578   1.3469 2.911705 1.865642 
1 1 1   10   21   23 o   67.429   0.9905   45.594   1.3317   46.792   1.8279   44.239   1.9441   68.377   1.3367   66.481   1.4621 1.896477 1.981021 
1 1 1   10   21   24 o   73.073   0.8881   53.447   1.2976   54.380   1.8297   52.502   1.8406   73.715   1.2410   72.431   1.2706 1.284714 1.776120 
1 1 1   10   21   25 o   63.487   0.9393   40.339   1.1885   40.310   1.6147   40.374   1.7557   63.464   1.2721   63.509   1.3822 -0.4542923E-01 1.878525 
1 1 1   10   21   26 o   92.420   0.8009   85.362   1.4792   82.545   2.0442   88.459   2.1432   90.822   1.1254   94.019   1.1398 -3.196594 1.601732 
1 1 1   10   21   27 o   9.6852   2.7430   0.3188   0.8343  -0.2636   1.1578   0.9477   1.2032   8.3379   3.6498   11.032   4.0957 -2.694585 5.486018 
1 1 1   10   21   28 o   31.441   1.4075   9.9086   0.8835   10.700   1.2633   9.1511   1.2362   32.671   1.9333   30.210   2.0460 2.461128 2.814909 
1 1 1   10   21   29 o   49.875   0.9847   24.908   0.9822   24.898   1.3979   24.918   1.3803   49.864   1.4017   49.885   1.3835 -0.2104568E-01 1.969477 
1 1 1   10   21   30 o  121.546   0.8565  147.785   2.0800  150.296   3.0210  145.521   2.8681  122.525   1.2328  120.568   1.1894 1.956879 1.713059 
1 1 1   10   21   31 o   55.695   0.8943   31.072   0.9946   31.289   1.3719   30.832   1.4442   55.902   1.2270   55.488   1.3013 0.4141159 1.788597 
1 1 1   10   21   32 o   10.690   2.7737   0.9292   0.7769   0.9351   1.1060   0.9235   1.0917   10.723   3.9353   10.656   3.9099 0.6729698E-01 5.547428 
1 1 1   10   21   33 o   55.033   0.8418   30.333   0.9264   30.599   1.3050   30.062   1.3154   55.278   1.1804   54.788   1.2004 0.4893303 1.683568 
1 1 1   10   21   34 o   67.361   0.7615   45.419   1.0257   44.685   1.4337   46.189   1.4681   66.804   1.0730   67.918   1.0807 -1.114510 1.522962 
1 1 1   10   21   35 o   17.284   1.8357   3.0111   0.6334   3.2659   0.9060   2.7675   0.8858   18.004   2.5162   16.565   2.6735 1.438538 3.671362 
1 1 1   10   21   36 o  131.364   0.8025  172.829   2.0942  173.157   3.1517  172.570   2.8023  131.462   1.1987  131.266   1.0674 0.1966858 1.605070 
1 1 1   10   21   37 o   27.040   1.0746   7.3169   0.5795   8.1541   0.8424   6.5649   0.7984   28.507   1.4775   25.574   1.5609 2.933237 2.149264 
1 1 1   10   21   38 o   46.193   0.6865   21.334   0.6337   22.446   0.9187   20.325   0.8753   47.339   0.9703   45.048   0.9715 2.291336 1.373093 
1 1 1   10   21   39 o   26.119   0.9881   6.8455   0.5161   6.9368   0.7377   6.7579   0.7223   26.289   1.4030   25.948   1.3919 0.3405056 1.976287 
1 1 1   10   21   40 o   7.8607   2.1127   0.4446   0.4598   0.5558   0.6584   0.3386   0.6425   8.2440   3.0353   7.4773   2.9396 0.7666173 4.225430 
1 1 1   10   21   41 f   26.041   0.8791   6.8201   0.4570   6.4024   0.6501   7.2282   0.6426   25.247   1.2875   26.834   1.1974 -1.586819 1.758275 
1 1 1   10   21   42 o   17.218   1.1859   2.9815   0.4078   3.1700   0.5948   2.8143   0.5603   17.730   1.6774   16.706   1.6769 1.024338 2.371835 
1 1 1   10   21   43 o   37.348   0.5914   13.982   0.4410   13.958   0.6429   14.004   0.6060   37.315   0.8615   37.381   0.8106 -0.6575012E-01 1.182882 
1 1 1   10   21   44 o   22.180   0.9162   5.0048   0.3929   4.7459   0.6346   5.1658   0.5003   21.689   1.4629   22.671   1.1034 -0.9822292 1.832358 
1 1 1   10   21   45 f   20.910   0.8929   4.3448   0.3650   4.6935   0.5907   4.1294   0.4643   21.565   1.3696   20.255   1.1461 1.309422 1.785858 
1 1 1   10   21   46 o   5.6459   1.6495   0.0874   0.3053   0.2290   0.4455  -0.0380   0.4193   6.1610   2.4396   5.1309   2.2208 1.030185 3.299024 
1 1 1   10   21   47 o   5.2656   1.5681   0.0059   0.2896  -0.1943   0.4052   0.2150   0.4140   4.5960   2.0752   5.9351   2.3514 -1.339183 3.136112 
1 1 1   10   21   48 o   6.2820   1.6141   0.3243   0.2766   0.5244   0.3701   0.0712   0.4164   7.1423   2.2911   5.4217   2.2744 1.720630 3.228263 
1 1 1   10   21   49 o   19.720   0.6312   3.9604   0.2460   3.5452   0.3643   4.3085   0.3336   18.746   0.9716   20.694   0.8060 -1.947910 1.262385 
1 1 1   10   21   50 o   29.384   0.3607   8.7266   0.2095   9.1695   0.2803   8.1656   0.3154   30.244   0.4634   28.525   0.5529 1.718525 0.7213845 
1 1 1   10   21   51 o   14.331   0.6067   2.0974   0.1679   2.1681   0.2136   1.9829   0.2717   14.671   0.7279   13.991   0.9709 0.6798668 1.213439 
1 1 1   10   21   52 o   19.978   0.3882   4.0172   0.1431   4.0280   0.1720   3.9929   0.2577   20.041   0.4291   19.916   0.6469 0.1243896 0.7763152 
1 1 1   10   21   53 o   25.484   0.3890   6.5220   0.1973   6.6230   0.2951   6.4404   0.2652   25.655   0.5751   25.312   0.5238 0.3426399 0.7779501 
1 1 1   10   21   54 o   4.9575   1.2920   0.2189   0.1704   0.2793   0.2453   0.1625   0.2369   5.3005   1.8624   4.6146   1.7913 0.6859007 2.584043 
1 1 1   10   21   55 o   9.5833   0.6216   0.9388   0.1165   0.9377   0.1501   0.9405   0.1850   9.5983   0.7817   9.5683   0.9667 0.3003311E-01 1.243200 
1 1 1   10   21   56 o   4.0895   1.0265   0.1565   0.1110   0.2326   0.1471   0.0561   0.1690   4.6367   1.4380   3.5423   1.4652 1.094397 2.052918 
1 1 1   10   21   57 o   10.229   0.4738   1.0712   0.0810   1.0754   0.0923   1.0572   0.1693   10.326   0.4467   10.132   0.8357 0.1943312 0.9476080 
1 1 1   10   21   58 o   4.9651   0.9630   0.2827   0.0973   0.3014   0.1224   0.2508   0.1603   5.2082   1.1991   4.7220   1.5072 0.4861832 1.926062 
1 1 1   10   21   59 o   5.4195   0.8240   0.3383   0.0821   0.3641   0.0988   0.2808   0.1477   5.9112   0.8356   4.9278   1.4205 0.9834490 1.648001 
1 1 1   10   21   60 o   7.3720   0.4673   0.6250   0.0391   0.6417   0.0414   0.4817   0.1213   7.9921   0.2588   6.7520   0.8980 1.240092 0.9345028 
1 1 1   10   21   61 o   2.8189   0.8857  -0.0111   0.0999  -0.0015   0.1481  -0.0190   0.1352   2.9167   1.2893   2.7210   1.2147 0.1956627 1.771421 
1 1 1   10   21   62 o   3.5892   0.9664   0.0925   0.0971   0.2700   0.1680   0.0036   0.1189   4.5451   1.5455   2.6332   1.1607 1.911954 1.932811 
1 1 1   10   21   63 o   8.7997   0.6296   0.8371   0.1099   0.7330   0.1450   0.9777   0.1685   8.1699   0.8873   9.4296   0.8933 -1.259753 1.259103 
1 1 1   10   21   64 o   6.1706   0.7497   0.5260   0.0645   0.3041   0.1464   0.5796   0.0719   4.8347   1.4208   7.5064   0.4790 -2.671718 1.499408 
1 1 1   10   21   65 o   7.3015   0.5055   0.6130   0.0399   0.5082   0.1315   0.6237   0.0419   6.7404   0.9752   7.8626   0.2663 -1.122197 1.010912 
1 1 1   10   21   66 o   2.9535   0.8810   0.0513   0.0892   0.0205   0.1209   0.0882   0.1323   2.7174   1.1845   3.1895   1.3045 -0.4720745 1.761991 
1 1 1   10   21   67 o   2.8324   0.8336   0.0537   0.0777   0.0562   0.1170   0.0517   0.1040   2.8946   1.2094   2.7701   1.1477 0.1244867 1.667289 
1 1 1   10   21   68 o   3.3113   0.8001   0.1157   0.0700   0.1938   0.0976   0.0328   0.1005   4.0079   1.1545   2.6146   1.1081 1.393317 1.600259 
1 1 1   10   21   69 o   2.8815   0.7591   0.0814   0.0599   0.1108   0.0835   0.0503   0.0861   3.1493   1.0887   2.6136   1.0581 0.5357280 1.518129 
1 1 1   10   21   70 o   2.3568   0.6834   0.0238   0.0544   0.0703   0.0750  -0.0276   0.0789   2.7062   1.0193   2.0073   0.9105 0.6988983 1.366719 
1 1 1   10   22    0 o  144.493   1.0135  208.900   4.1411  208.900   4.1411  208.900   4.1411  144.493   1.4333  144.493   1.4333 0.000000 0.000000 
1 1 1   10   22    1 o  166.075   1.1538  276.004   3.8321  276.375   5.3886  275.625   5.4508  166.189   1.6212  165.961   1.6422 0.2273407 2.307627 
1 1 1   10   22    2 o   92.003   1.0801   84.699   1.9855   84.739   2.7481   84.655   2.8718   92.027   1.4931   91.979   1.5611 0.4833984E-01 2.160172 
1 1 1   10   22    3 o  129.247   1.0345  167.148   2.6740  165.275   3.7820  169.021   3.7811  128.523   1.4713  129.972   1.4546 -1.449188 2.068976 
1 1 1   10   22    4 o   85.732   1.0486   73.533   1.7977   74.102   2.5669   72.986   2.5185   86.057   1.4914   85.407   1.4744 0.6499939 2.097184 
1 1 1   10   22    5 o   45.757   1.5348   20.968   1.4043   21.298   1.9777   20.632   1.9944   46.121   2.1441   45.393   2.1968 0.7280579 3.069656 
1 1 1   10   22    6 o   72.692   1.3672   52.870   1.9808   53.195   2.9300   52.596   2.6881   72.895   2.0097   72.489   1.8541 0.4060364 2.734390 
1 1 1   10   22    7 o  104.651   1.0417  109.321   2.1566  107.836   2.8386  111.349   3.3168  103.817   1.3671  105.486   1.5722 -1.668823 2.083420 
1 1 1   10   22    8 o   57.266   1.3032   32.785   1.4910   33.660   2.1696   32.002   2.0524   57.988   1.8708   56.544   1.8149 1.444401 2.606434 
1 1 1   10   22    9 o   48.373   1.3940   23.458   1.3467   24.573   1.8893   22.305   1.9201   49.545   1.9067   47.200   2.0340 2.345203 2.787934 
1 1 1   10   22   10 o   94.784   0.9833   89.919   1.8635   88.228   2.6503   91.572   2.6209   93.902   1.4112   95.666   1.3698 -1.764381 1.966675 
1 1 1   10   22   11 o   43.372   1.4636   18.825   1.2692   18.335   1.7689   19.344   1.8222   42.791   2.0669   43.953   2.0729 -1.162045 2.927260 
1 1 1   10   22   12 f   87.958   0.9633   77.388   1.6943   76.444   2.3643   78.385   2.4290   87.407   1.3525   88.509   1.3722 -1.102135 1.926692 
1 1 1   10   22   13 o   72.542   1.0149   52.659   1.4724   52.637   2.0714   52.681   2.0935   72.527   1.4280   72.557   1.4427 -0.2978516E-01 2.029880 
1 1 1   10   22   14 o   45.619   1.3434   20.868   1.2233   22.245   1.7248   19.474   1.7354   47.138   1.8295   44.100   1.9676 3.038055 2.686705 
1 1 1   10   22   15 o  122.182   0.9556  149.311   2.3340  151.520   3.3639  147.261   3.2411  123.052   1.3669  121.312   1.3358 1.740013 1.911213 
1 1 1   10   22   16 o   34.168   1.7141   11.699   1.1712   11.969   1.6643   11.435   1.6484   34.558   2.4079   33.778   2.4401 0.7804146 3.428179 
1 1 1   10   22   17 o  144.193   0.9899  207.995   2.8533  210.773   4.1067  205.402   3.9674  145.122   1.4149  143.263   1.3846 1.858627 1.979706 
1 1 1   10   22   18 o  103.546   0.9918  107.303   2.0540  106.619   2.8927  107.999   2.9170  103.214   1.4013  103.879   1.4040 -0.6656799 1.983683 
1 1 1   10   22   19 o  135.378   1.0119  183.383   2.7391  181.288   3.8208  185.598   3.9288  134.584   1.4195  136.172   1.4426 -1.588470 2.023846 
1 1 1   10   22   20 o   51.841   1.2751   26.991   1.3169   27.931   1.8038   25.918   1.9271   52.815   1.7076   50.868   1.8942 1.946266 2.550299 
1 1 1   10   22   21 o   49.916   1.3079   24.957   1.3057   25.010   1.8513   24.904   1.8417   49.969   1.8525   49.864   1.8467 0.1050911 2.615711 
1 1 1   10   22   22 o  148.856   1.0630  221.878   3.1631  220.394   4.5341  223.285   4.4149  148.368   1.5280  149.344   1.4781 -0.9755554 2.125933 
1 1 1   10   22   23 o   78.581   0.9845   61.843   1.5159   61.949   1.9575   61.684   2.3959   78.674   1.2440   78.488   1.5263 0.1855698 1.969049 
1 1 1   10   22   24 o   87.372   0.9069   76.411   1.5803   76.451   2.3238   76.376   2.1555   87.391   1.3295   87.354   1.2338 0.3686523E-01 1.813786 
1 1 1   10   22   25 o   72.587   0.9566   52.709   1.3853   52.201   1.8899   53.298   2.0365   72.212   1.3086   72.961   1.3956 -0.7493744 1.913132 
1 1 1   10   22   26 o   29.757   1.5341   8.8937   0.9118   9.3191   1.2808   8.4566   1.2984   30.482   2.1009   29.032   2.2361 1.450525 3.068210 
1 1 1   10   22   27 o   74.958   0.8541   56.281   1.2796   54.878   1.8275   57.631   1.7922   74.039   1.2342   75.877   1.1810 -1.837845 1.708173 
1 1 1   10   22   28 o   53.977   0.9656   29.179   1.0424   29.430   1.4721   28.926   1.4762   54.211   1.3578   53.743   1.3734 0.4674759 1.931238 
1 1 1   10   22   29 o   85.628   0.8442   73.458   1.4405   72.838   2.1246   73.985   1.9598   85.289   1.2456   85.967   1.1399 -0.6785355 1.688399 
1 1 1   10   22   30 o   35.970   1.1855   12.974   0.8528   12.725   1.2059   13.223   1.2061   35.625   1.6925   36.316   1.6606 -0.6916008 2.371078 
1 1 1   10   22   31 o   82.414   0.7437   67.993   1.2257   68.440   1.7453   67.557   1.7219   82.681   1.0554   82.147   1.0480 0.5344391 1.487401 
1 1 1   10   22   32 o   89.623   0.6957   80.410   1.2471   81.022   1.7645   79.800   1.7627   89.964   0.9807   89.282   0.9872 0.6816101 1.391489 
1 1 1   10   22   33 o   37.234   0.9324   13.890   0.6943   13.545   0.9750   14.245   0.9887   36.765   1.3260   37.703   1.3112 -0.9382668 1.864850 
1 1 1   10   22   34 o   54.458   0.7143   29.695   0.7779   29.490   1.0933   29.906   1.1072   54.267   1.0073   54.649   1.0130 -0.3810692 1.428578 
1 1 1   10   22   35 o   41.369   0.8039   17.144   0.6650   17.699   0.9478   16.606   0.9332   42.029   1.1276   40.709   1.1462 1.320114 1.607881 
1 1 1   10   22   36 o   53.520   0.6725   28.686   0.7197   28.553   1.0091   28.823   1.0268   53.395   0.9450   53.645   0.9570 -0.2506561 1.344941 
1 1 1   10   22   37 o   22.581   1.1859   5.1271   0.5338   5.1043   0.7871   5.1465   0.7263   22.529   1.7468   22.632   1.6045 -0.1027031 2.371865 
1 1 1   10   22   38 o   11.440   2.1136   1.3773   0.4883   1.4808   0.7171   1.2879   0.6667   11.828   3.0205   11.052   2.9572 0.7751570 4.227127 
1 1 1   10   22   39 o   49.780   0.5994   24.817   0.5960   25.010   0.8662   24.643   0.8213   49.962   0.8668   49.598   0.8280 0.3644524 1.198709 
1 1 1   10   22   40 o   14.768   1.4865   2.2233   0.4352   2.5403   0.6125   1.9001   0.6184   15.853   1.9319   13.684   2.2597 2.169158 2.972977 
1 1 1   10   22   41 o   22.956   0.9264   5.3065   0.4246   5.6245   0.5972   4.9816   0.6037   23.657   1.2623   22.255   1.3563 1.401596 1.852828 
1 1 1   10   22   42 o   28.162   0.7140   7.9684   0.4013   7.8516   0.5843   8.0727   0.5521   27.963   1.0448   28.362   0.9734 -0.3986359 1.427982 
1 1 1   10   22   43 o   43.880   0.5542   19.230   0.4762   19.697   0.7587   18.927   0.6117   44.305   0.8563   43.455   0.7039 0.8498459 1.108445 
1 1 1   10   22   44 o   32.282   0.6109   10.358   0.3860   10.959   0.6202   9.9782   0.4932   33.027   0.9389   31.537   0.7819 1.490044 1.221790 
1 1 1   10   22   45 o   8.9223   1.5941   0.8267   0.2920   1.1881   0.4368   0.5348   0.3926   10.570   2.1411   7.2747   2.3623 3.295104 3.188209 
1 1 1   10   22   46 o   32.255   0.5247   10.474   0.3375   10.942   0.4672   9.9629   0.4882   33.016   0.7076   31.493   0.7750 1.522919 1.049458 
1 1 1   10   22   47 o   19.430   0.7510   3.8240   0.2904   3.9521   0.3957   3.6744   0.4276   19.795   0.9994   19.066   1.1213 0.7292385 1.501999 
1 1 1   10   22   48 o   10.583   1.1233   1.1513   0.2363   1.1242   0.3520   1.1735   0.3187   10.454   1.6836   10.713   1.4876 -0.2593994 2.246631 
1 1 1   10   22   49 o   5.4177   1.4188   0.2345   0.2131   0.0668   0.3163   0.3740   0.2885   4.7558   1.9880   6.0795   2.0250 -1.323696 2.837682 
1 1 1   10   22   50 o   19.546   0.5170   3.8270   0.2005   4.0235   0.3064   3.6797   0.2652   19.975   0.7669   19.117   0.6937 0.8578892 1.034070 
1 1 1   10   22   51 o   13.688   0.5847   1.8975   0.1574   1.9072   0.2051   1.8836   0.2456   13.745   0.7459   13.631   0.9007 0.1142187 1.169464 
1 1 1   10   22   52 o   14.280   0.4985   2.0578   0.1388   2.0529   0.1776   2.0656   0.2227   14.274   0.6220   14.287   0.7793 -0.1321411E-01 0.9970765 
1 1 1   10   22   53 o   26.783   0.2619   7.2731   0.1277   7.3845   0.1525   7.0116   0.2336   27.148   0.2808   26.417   0.4422 0.7315521 0.5237947 
1 1 1   10   22   54 o   18.553   0.3145   3.5582   0.0978   3.6426   0.1120   3.2872   0.2007   19.060   0.2939   18.045   0.5561 1.015318 0.6290236 
1 1 1   10   22   55 o   4.0447   1.1487   0.0939   0.1471  -0.0121   0.2121   0.1920   0.2041   3.5640   1.5610   4.5254   1.6856 -0.9614134 2.297362 
1 1 1   10   22   56 f   7.2211   0.9727   0.5788   0.1349   0.5921   0.1995   0.5676   0.1832   7.2765   1.4213   7.1658   1.3284 0.1106253 1.945420 
1 1 1   10   22   57 o   17.070   0.2241   2.9878   0.0696   3.0761   0.0835   2.7859   0.1262   17.512   0.2384   16.628   0.3796 0.8848286 0.4482625 
1 1 1   10   22   58 o   7.6473   0.5827   0.6425   0.0784   0.6886   0.0934   0.5330   0.1440   8.2165   0.5686   7.0781   1.0174 1.138398 1.165470 
1 1 1   10   22   59 o   10.867   0.2991   1.2753   0.0509   1.3298   0.0572   1.0687   0.1113   11.506   0.2485   10.229   0.5442 1.276954 0.5982440 
1 1 1   10   22   60 o   11.730   0.4783   1.3632   0.0869   1.5504   0.2072   1.3233   0.0958   12.048   0.8598   11.411   0.4196 0.6371498 0.9566907 
1 1 1   10   22   61 o   7.5161   0.5602   0.6307   0.0734   0.5491   0.1378   0.6631   0.0868   7.0257   0.9806   8.0065   0.5419 -0.9808559 1.120347 
1 1 1   10   22   62 o   11.299   0.4003   1.4073   0.0615   1.2148   0.1599   1.4407   0.0667   10.654   0.7504   11.945   0.2791 -1.291251 0.8006638 
1 1 1   10   22   63 f   10.566   0.4156   1.4020   0.0586   0.8438   0.1395   1.5216   0.0646   8.8492   0.7884   12.283   0.2630 -3.433335 0.8311273 
1 1 1   10   22   64 o   3.1445   0.9334   0.0723   0.0986   0.0629   0.1315   0.0845   0.1490   3.0328   1.2756   3.2562   1.3631 -0.2233510 1.866858 
1 1 1   10   22   65 o   3.1710   0.8093   0.1112   0.0674   0.0576   0.1145   0.1396   0.0835   2.8868   1.2006   3.4553   1.0856 -0.5684967 1.618606 
1 1 1   10   22   66 o   4.1048   0.8467   0.2057   0.0738   0.1989   0.1070   0.2119   0.1020   4.0307   1.2214   4.1788   1.1729 -0.1481104 1.693384 
1 1 1   10   22   67 o   2.3885   0.7459  -0.0034   0.0702  -0.0241   0.1006   0.0163   0.0981   2.2889   1.0338   2.4881   1.0755 -0.1991420 1.491817 
1 1 1   10   22   68 o   4.4473   0.6989   0.2291   0.0605   0.2180   0.0881   0.2391   0.0833   4.3162   1.0324   4.5784   0.9422 -0.2622013 1.397748 
1 1 1   10   22   69 o   2.9142   0.7484   0.0885   0.0563   0.0924   0.0826   0.0851   0.0771   2.9637   1.0766   2.8648   1.0400 0.9890127E-01 1.496861 
1 1 1   10   23    0 o   80.164   1.1618   64.370   2.6317   64.370   2.6317   64.370   2.6317   80.164   1.6430   80.164   1.6430 0.000000 0.000000 
1 1 1   10   23    1 o  135.880   0.9641  184.716   2.6198  187.350   3.7312  182.155   3.6793  136.836   1.3634  134.925   1.3634 1.910355 1.928176 
1 1 1   10   23    2 o   62.373   1.1808   39.016   1.4701   36.832   2.1029   41.104   2.0559   60.660   1.7334   64.087   1.6040 -3.426453 2.361655 
1 1 1   10   23    3 o  104.764   0.9867  109.960   2.0623  107.669   3.0059  111.997   2.8347  103.729   1.4489  105.798   1.3397 -2.069336 1.973343 
1 1 1   10   23    4 o  116.516   0.9402  135.810   2.1902  134.805   3.0543  136.873   3.1425  116.073   1.3157  116.959   1.3434 -0.8854370 1.880366 
1 1 1   10   23    5 o  181.933   1.2122  330.816   4.4006  338.289   6.4782  324.413   5.9965  183.833   1.7620  180.033   1.6654 3.800095 2.424492 
1 1 1   10   23    6 o   97.799   0.9721   95.351   1.8927   92.212   2.5409   99.264   2.8370   95.999   1.3234   99.598   1.4242 -3.598457 1.944153 
1 1 1   10   23    7 o  110.471   0.9306  122.080   2.0558  125.020   2.9311  119.234   2.8843  111.780   1.3111  109.162   1.3211 2.617554 1.861259 
1 1 1   10   23    8 o   53.049   1.2159   28.157   1.2893   27.801   1.7882   28.543   1.8606   52.700   1.6966   53.398   1.7422 -0.6973724 2.431806 
1 1 1   10   23    9 o   33.825   1.7161   11.468   1.1601   11.538   1.6123   11.392   1.6704   33.934   2.3757   33.715   2.4772 0.2182159 3.432246 
1 1 1   10   23   10 o   86.476   0.9299   74.805   1.6080   73.500   2.2492   76.170   2.2997   85.705   1.3122   87.247   1.3179 -1.542587 1.859758 
1 1 1   10   23   11 o  162.241   1.0291  263.176   3.3325  259.532   4.5558  267.369   4.8874  161.038   1.4145  163.444   1.4951 -2.405823 2.058230 
1 1 1   10   23   12 o  111.852   0.8920  125.175   1.9954  126.603   2.8390  123.782   2.8050  112.482   1.2620  111.222   1.2610 1.260498 1.784022 
1 1 1   10   23   13 o   38.094   1.4555   14.541   1.1086   14.913   1.5650   14.166   1.5706   38.585   2.0280   37.604   2.0883 0.9808617 2.910993 
1 1 1   10   23   14 o  103.676   0.8736  107.440   1.8103  104.075   2.5084  111.098   2.6152  101.984   1.2298  105.368   1.2410 -3.384171 1.747107 
1 1 1   10   23   15 o  121.206   0.8881  146.989   2.1527  148.236   3.0746  145.789   3.0150  121.710   1.2631  120.702   1.2489 1.007805 1.776296 
1 1 1   10   23   16 o   99.399   0.8863   98.750   1.7583  100.706   2.5811   97.055   2.4019  100.315   1.2865   98.483   1.2195 1.831459 1.772590 
1 1 1   10   23   17 o   57.532   1.0131   33.133   1.1657   33.315   1.6437   32.949   1.6534   57.692   1.4246   57.373   1.4409 0.3181534 2.026202 
1 1 1   10   23   18 o  163.996   0.9781  269.173   3.2078  271.155   4.5756  267.257   4.4985  164.589   1.3900  163.403   1.3765 1.185974 1.956254 
1 1 1   10   23   19 o   15.631   2.8330   2.5430   0.9333   1.4395   1.3197   3.6475   1.3202   12.544   4.3278   18.718   3.6571 -6.173438 5.666039 
1 1 1   10   23   20 o   79.595   0.9429   63.389   1.4928   63.688   2.2333   63.147   2.0071   79.761   1.4000   79.429   1.2635 0.3317719 1.885838 
1 1 1   10   23   21 f   43.517   1.4543   18.939   1.2639   19.821   1.8499   18.167   1.7308   44.463   2.0803   42.571   2.0328 1.892147 2.908595 
1 1 1   10   23   22 o   97.320   0.9735   94.599   1.8713   96.229   2.8946   93.429   2.4528   98.029   1.4764   96.610   1.2694 1.419746 1.947080 
1 1 1   10   23   23 o   54.773   1.2888   30.161   1.4064   31.383   1.9307   28.779   2.0526   55.966   1.7249   53.581   1.9155 2.384995 2.577663 
1 1 1   10   23   24 f   81.240   1.0236   66.253   1.6534   67.647   2.2338   64.564   2.4588   82.194   1.3589   80.285   1.5313 1.908928 2.047296 
1 1 1   10   23   25 o   72.021   1.0460   51.833   1.4985   50.810   2.0086   53.117   2.2506   71.227   1.4100   72.815   1.5454 -1.588417 2.091952 
1 1 1   10   23   26 o   12.747   3.2776   1.3253   1.0758   1.0753   1.4211   1.6610   1.6466   11.854   4.4411   13.640   4.8216 -1.785686 6.555266 
1 1 1   10   23   27 o   29.262   1.6442   8.6415   0.9541   8.9264   1.2817   8.2873   1.4289   29.815   2.1494   28.708   2.4887 1.107140 3.288368 
1 1 1   10   23   28 o   34.853   1.1922   12.240   0.8239   12.693   1.1076   11.679   1.2327   35.585   1.5563   34.121   1.8064 1.464241 2.384413 
1 1 1   10   23   29 o   12.808   2.5737   1.7076   0.7029   2.0913   0.9736   1.2898   1.0159   14.093   3.4722   11.522   3.7998 2.570824 5.147328 
1 1 1   10   23   30 o   10.947   2.6039   1.1401   0.6744   1.0941   0.9381   1.1891   0.9701   10.769   3.6515   11.124   3.7133 -0.3551197 5.207897 
1 1 1   10   23   31 o  107.683   0.7464  116.120   1.6074  117.134   2.2683  115.098   2.2782  108.156   1.0486  107.210   1.0625 0.9460526 1.492832 
1 1 1   10   23   32 o   60.717   0.7086   36.918   0.8603   37.741   1.2181   36.100   1.2152   61.392   0.9921   60.041   1.0120 1.351215 1.417172 
1 1 1   10   23   33 o   54.124   0.7057   29.345   0.7636   29.570   1.0681   29.109   1.0922   54.338   0.9829   53.910   1.0130 0.4274063 1.411422 
1 1 1   10   23   34 o   68.711   0.6433   47.262   0.8838   46.561   1.2336   48.002   1.2668   68.188   0.9046   69.235   0.9149 -1.046532 1.286551 
1 1 1   10   23   35 o   41.452   0.7513   17.219   0.6227   17.246   0.8696   17.190   0.8920   41.487   1.0480   41.417   1.0769 0.6980515E-01 1.502681 
1 1 1   10   23   36 o   47.358   0.6722   22.471   0.6367   22.453   0.8975   22.490   0.9032   47.339   0.9480   47.378   0.9532 -0.3934479E-01 1.344348 
1 1 1   10   23   37 o   52.306   0.6682   27.517   0.6952   26.363   1.0255   28.498   0.9456   51.280   0.9999   53.331   0.8866 -2.050289 1.336364 
1 1 1   10   23   38 o   17.208   1.4059   3.0436   0.4752   2.4699   0.6876   3.5679   0.6574   15.609   2.2026   18.807   1.7476 -3.198816 2.811722 
1 1 1   10   23   39 o   53.676   0.5658   28.914   0.6042   28.407   0.8979   29.334   0.8167   53.239   0.8432   54.114   0.7546 -0.8741493 1.131602 
1 1 1   10   23   40 o   52.730   0.5451   27.838   0.5740   28.312   0.8380   27.419   0.7878   53.150   0.7883   52.310   0.7530 0.8394470 1.090160 
1 1 1   10   23   41 o   28.900   0.7259   8.3835   0.4192   8.5755   0.6071   8.2084   0.5797   29.214   1.0390   28.585   1.0139 0.6289253 1.451727 
1 1 1   10   23   42 f   25.806   0.7245   6.6763   0.3724   6.8909   0.5560   6.5018   0.5015   26.176   1.0621   25.436   0.9858 0.7397480 1.449063 
1 1 1   10   23   43 o   16.402   1.0863   2.7655   0.3434   2.5767   0.5555   2.8823   0.4370   15.910   1.7459   16.894   1.2932 -0.9844503 2.172672 
1 1 1   10   23   44 o   19.218   0.7844   3.7071   0.2991   3.8681   0.4563   3.5858   0.3962   19.574   1.1655   18.863   1.0501 0.7110710 1.568817 
1 1 1   10   23   45 o   28.320   0.5573   8.0594   0.3156   8.1158   0.4522   8.0060   0.4405   28.415   0.7958   28.225   0.7803 0.1900806 1.114537 
1 1 1   10   23   46 o   28.081   0.5618   7.9828   0.3130   8.4301   0.4242   7.4486   0.4636   28.962   0.7324   27.200   0.8521 1.761990 1.123625 
1 1 1   10   23   47 o   33.592   0.4231   11.291   0.2826   11.686   0.4259   10.980   0.3777   34.110   0.6244   33.075   0.5710 1.034756 0.8461094 
1 1 1   10   23   48 o   31.757   0.4096   10.140   0.2595   9.9915   0.3788   10.271   0.3562   31.533   0.6007   31.981   0.5569 -0.4485207 0.8191170 
1 1 1   10   23   49 o   15.621   0.6589   2.4620   0.2051   2.5934   0.3059   2.3546   0.2765   15.993   0.9564   15.249   0.9065 0.7435503 1.317764 
1 1 1   10   23   50 o   14.937   0.6304   2.2420   0.1874   2.5650   0.2801   1.9802   0.2521   15.904   0.8805   13.969   0.9024 1.935207 1.260751 
1 1 1   10   23   51 o   5.7752   1.3000   0.3534   0.1688   0.3975   0.2494   0.3162   0.2292   6.0530   1.8713   5.4973   1.8049 0.5556822 2.599912 
1 1 1   10   23   52 o   18.119   0.3561   3.3510   0.1220   3.4528   0.1511   3.1605   0.2068   18.541   0.4076   17.697   0.5841 0.8434143 0.7122735 
1 1 1   10   23   53 o   9.1205   0.7004   0.8604   0.1251   0.8690   0.1620   0.8477   0.1970   9.2069   0.8796   9.0341   1.0902 0.1728125 1.400743 
1 1 1   10   23   54 f   2.8075   0.9134  -0.1014   0.1173  -0.0801   0.1536  -0.1311   0.1819   2.7564   1.2558   2.8586   1.3267 -0.1022332 1.826773 
1 1 1   10   23   55 o   4.2269   1.0075   0.1560   0.1028   0.0694   0.1288   0.3076   0.1705   3.2587   1.3047   5.1952   1.5355 -1.936444 2.014910 
1 1 1   10   23   56 o   3.7211   0.9190   0.1117   0.1031   0.2524   0.1313  -0.1156   0.1668   4.7198   1.3323   2.7225   1.2661 1.997373 1.837956 
1 1 1   10   23   57 f   4.2452   1.1290   0.1838   0.1280   0.1811   0.2088   0.1854   0.1619   4.3123   1.6803   4.1782   1.5085 0.1340742 2.258096 
1 1 1   10   23   58 o   7.3190   0.7837   0.5667   0.1110   0.6631   0.1868   0.5141   0.1379   7.7252   1.2088   6.9129   0.9977 0.8122811 1.567341 
1 1 1   10   23   59 o   5.9868   0.7193   0.4214   0.0783   0.4856   0.0998   0.3180   0.1266   6.7936   0.7342   5.1800   1.2371 1.613565 1.438550 
1 1 1   10   23   60 o   5.2535   0.9426   0.3406   0.1020   0.4741   0.1524   0.2322   0.1373   6.2370   1.2659   4.2701   1.3970 1.966906 1.885227 
1 1 1   10   23   61 o   3.0686   0.9420   0.0496   0.0950   0.0564   0.1939   0.0475   0.1090   3.3575   1.4808   2.7797   1.1646 0.5778003 1.883951 
1 1 1   10   23   62 o   3.4352   0.8849   0.1256   0.0703   0.1514   0.1468   0.1179   0.0801   3.6526   1.4118   3.2178   1.0673 0.4347470 1.769790 
1 1 1   10   23   63 o   4.7860   0.8478   0.2795   0.0812   0.2530   0.1155   0.3056   0.1143   4.5267   1.2394   5.0454   1.1571 -0.5186739 1.695610 
1 1 1   10   23   64 o   5.0084   0.6282   0.2616   0.0595   0.3442   0.1031   0.2202   0.0729   5.5778   0.9238   4.4390   0.8515 1.138813 1.256384 
1 1 1   10   23   65 o   2.2059   0.6936  -0.0102   0.0600  -0.0035   0.0970  -0.0143   0.0763   2.3609   1.0435   2.0510   0.9141 0.3099773 1.387257 
1 1 1   10   23   66 o   5.0786   0.5972   0.2845   0.0591   0.2607   0.0839   0.3078   0.0833   4.8073   0.9062   5.3500   0.7780 -0.5427246 1.194414 
1 1 1   10   23   67 o   2.3530   0.6980   0.0238   0.0560   0.0033   0.0790   0.0445   0.0793   2.1984   0.9578   2.5076   1.0155 -0.3092365 1.395926 
1 1 1   10   23   68 o   3.2683   0.6954   0.1226   0.0491   0.1227   0.0683   0.1225   0.0707   3.2709   0.9731   3.2657   0.9938 0.5157471E-02 1.390887 
1 1 1   10   24    0 o   12.807   3.9882   2.3711   1.5034   2.3711   1.5034   2.3711   1.5034   12.807   5.6402   12.807   5.6402 0.000000 0.000000 
1 1 1   10   24    1 o   55.425   1.1951   30.692   1.3151   31.259   1.9920   30.254   1.7509   55.874   1.7826   54.975   1.5924 0.8988152 2.390252 
1 1 1   10   24    2 o   53.511   1.2054   28.693   1.2866   28.294   1.8818   29.043   1.7631   53.158   1.7700   53.863   1.6367 -0.7043419 2.410746 
1 1 1   10   24    3 o   91.240   0.9080   83.300   1.6568   82.996   2.3294   83.610   2.3569   91.072   1.2789   91.408   1.2892 -0.3357849 1.815966 
1 1 1   10   24    4 o  143.460   0.9518  205.891   2.7303  209.923   3.9055  202.037   3.8185  144.833   1.3483  142.087   1.3437 2.746033 1.903539 
1 1 1   10   24    5 o  159.033   1.0393  253.308   3.2938  255.149   4.4819  251.146   4.8569  159.668   1.4035  158.398   1.5331 1.270035 2.078543 
1 1 1   10   24    6 o  146.220   0.9850  214.127   2.8772  217.380   3.9909  210.607   4.1519  147.381   1.3539  145.060   1.4311 2.320770 1.970066 
1 1 1   10   24    7 o   31.215   1.7559   9.7950   1.0933   10.317   1.5206   9.2368   1.5729   32.081   2.3700   30.348   2.5914 1.732828 3.511737 
1 1 1   10   24    8 o   86.386   0.8956   74.668   1.5469   76.942   2.2008   72.447   2.1748   87.687   1.2549   85.085   1.2780 2.601311 1.791121 
1 1 1   10   24    9 o   88.530   0.9242   78.433   1.6342   78.466   2.3740   78.403   2.2529   88.546   1.3406   88.514   1.2726 0.3213501E-01 1.848423 
1 1 1   10   24   10 o   66.607   1.0100   44.456   1.3439   46.545   1.8891   42.316   1.9121   68.194   1.3851   65.019   1.4705 3.175438 2.020079 
1 1 1   10   24   11 o   23.559   2.1384   5.5914   1.0035   6.1370   1.4135   5.0372   1.4248   24.726   2.8583   22.391   3.1815 2.334988 4.276866 
1 1 1   10   24   12 o   29.471   1.7130   8.7637   1.0021   9.8746   1.4062   7.6172   1.4285   31.387   2.2401   27.555   2.5921 3.831181 3.425953 
1 1 1   10   24   13 o   46.501   1.1635   21.650   1.0820   21.437   1.5194   21.868   1.5412   46.270   1.6419   46.732   1.6490 -0.4624214 2.327027 
1 1 1   10   24   14 o   90.894   0.8699   82.580   1.5792   80.871   2.1679   84.513   2.3051   89.895   1.2058   91.894   1.2542 -1.999168 1.739825 
1 1 1   10   24   15 f   34.550   1.4323   11.965   0.9894   11.594   1.3967   12.339   1.4018   34.012   2.0532   35.089   1.9975 -1.077625 2.864543 
1 1 1   10   24   16 o   84.600   0.9358   71.626   1.5831   70.764   2.2141   72.529   2.2644   84.080   1.3167   85.121   1.3301 -1.041245 1.871564 
1 1 1   10   24   17 o  207.155   1.2355  429.926   5.1184  428.397   7.2734  431.425   7.2043  206.788   1.7587  207.522   1.7358 -0.7343750 2.470990 
1 1 1   10   24   18 o   21.829   2.3024   4.7825   1.0037   5.1090   1.4647   4.4933   1.3783   22.530   3.2506   21.128   3.2617 1.401529 4.604872 
1 1 1   10   24   19 o   55.162   1.0229   30.456   1.1274   30.773   1.6335   30.168   1.5580   55.434   1.4734   54.890   1.4192 0.5444984 2.045708 
1 1 1   10   24   20 f   30.450   1.6324   9.3331   0.9898   8.3425   1.4009   10.321   1.3988   28.826   2.4299   32.074   2.1806 -3.248384 3.264861 
1 1 1   10   24   21 o   49.264   1.1437   24.243   1.1189   24.906   1.6961   23.732   1.4888   49.854   1.7011   48.674   1.5293 1.179214 2.287483 
1 1 1   10   24   22 o   78.183   0.8697   61.165   1.3595   62.934   1.9483   59.486   1.8980   79.285   1.2287   77.082   1.2312 2.203194 1.739376 
1 1 1   10   24   23 o   81.131   0.9000   65.806   1.4507   65.020   1.9375   66.808   2.1885   80.587   1.2021   81.676   1.3398 -1.088608 1.800002 
1 1 1   10   24   24 o   33.387   1.3249   11.113   0.8774   9.2512   1.1946   13.294   1.2929   30.364   1.9671   36.410   1.7754 -6.045879 2.649837 
1 1 1   10   24   25 o   79.474   0.7764   63.224   1.2340   63.972   1.7600   62.500   1.7305   79.936   1.1009   79.011   1.0951 0.9245224 1.552805 
1 1 1   10   24   26 o   65.475   0.8061   42.911   1.0554   43.714   1.5119   42.148   1.4739   66.072   1.1441   64.878   1.1359 1.193871 1.612256 
1 1 1   10   24   27 o   33.670   1.3408   11.384   0.9027   11.641   1.2759   11.125   1.2772   34.053   1.8735   33.286   1.9186 0.7666206 2.681550 
1 1 1   10   24   28 o   14.868   2.7491   2.3329   0.8266   2.3278   1.1613   2.3381   1.1769   14.851   3.8707   14.885   3.9047 -0.3390408E-01 5.498108 
1 1 1   10   24   29 o  100.469   0.8092  100.972   1.6238   98.604   2.2294  103.647   2.3697   99.219   1.1234  101.719   1.1648 -2.499496 1.618330 
1 1 1   10   24   30 o   56.371   0.8645   31.882   0.9723   32.414   1.3355   31.282   1.4182   56.877   1.1740   55.866   1.2693 1.011211 1.729000 
1 1 1   10   24   31 o   78.123   0.7758   61.240   1.2008   61.826   1.5967   60.477   1.8218   78.564   1.0162   77.681   1.1726 0.8829803 1.551655 
1 1 1   10   24   32 o   28.055   1.2039   7.9471   0.6709   8.2871   0.9098   7.5418   0.9934   28.725   1.5837   27.385   1.8137 1.340378 2.407811 
1 1 1   10   24   33 o   24.680   1.2469   6.1268   0.6154   6.2274   0.8718   6.0268   0.8688   24.883   1.7519   24.477   1.7748 0.4057312 2.493792 
1 1 1   10   24   34 o   16.020   1.7333   2.6056   0.5540   2.7122   0.7676   2.4898   0.8003   16.371   2.3443   15.668   2.5538 0.7029877 3.466661 
1 1 1   10   24   35 o   84.877   0.6445   72.158   1.0926   72.816   1.5903   71.570   1.5036   85.239   0.9328   84.514   0.8896 0.7243042 1.288996 
1 1 1   10   24   36 o   16.631   1.5082   2.8072   0.4992   2.7410   0.7383   2.8629   0.6776   16.438   2.2456   16.823   2.0139 -0.3851357 3.016434 
1 1 1   10   24   37 o   28.118   0.8917   7.9463   0.5005   7.9259   0.7300   7.9644   0.6876   28.080   1.2999   28.157   1.2211 -0.7660866E-01 1.783479 
1 1 1   10   24   38 o   39.474   0.6862   15.701   0.5386   14.891   0.7932   16.393   0.7336   38.517   1.0297   40.430   0.9073 -1.913216 1.372386 
1 1 1   10   24   39 o   18.251   1.1456   3.3549   0.4169   3.7402   0.6096   3.0163   0.5714   19.236   1.5845   17.266   1.6548 1.969919 2.291106 
1 1 1   10   24   40 o   48.251   0.5486   23.362   0.5289   23.082   0.7618   23.622   0.7349   47.969   0.7940   48.533   0.7571 -0.5642471 1.097141 
1 1 1   10   24   41 o   16.082   1.1048   2.6161   0.3546   2.8654   0.5137   2.3891   0.4901   16.817   1.5272   15.347   1.5969 1.470510 2.209612 
1 1 1   10   24   42 o   34.685   0.6207   12.153   0.4209   11.796   0.6644   12.393   0.5440   34.236   0.9703   35.133   0.7743 -0.8968544 1.241312 
1 1 1   10   24   43 o   15.567   0.9682   2.4453   0.3006   2.7026   0.4433   2.2263   0.4090   16.323   1.3578   14.811   1.3807 1.511618 1.936476 
1 1 1   10   24   44 o   34.286   0.4858   11.803   0.3325   11.833   0.4859   11.777   0.4560   34.323   0.7078   34.250   0.6657 0.7266998E-01 0.9716524 
1 1 1   10   24   45 o   29.319   0.5918   8.7731   0.3328   9.0897   0.4198   8.2375   0.5461   30.073   0.6980   28.565   0.9558 1.507612 1.183567 
1 1 1   10   24   46 o   9.3392   1.2942   0.9402   0.2325   0.9012   0.3413   0.9740   0.3176   9.1212   1.9301   9.5571   1.7247 -0.4358873 2.588452 
1 1 1   10   24   47 o   21.921   0.5143   4.8344   0.2245   4.9194   0.3348   4.7648   0.3026   22.089   0.7578   21.753   0.6956 0.3358173 1.028636 
1 1 1   10   24   48 o   9.8210   1.0081   0.9970   0.1979   1.0067   0.2861   0.9882   0.2739   9.8609   1.4507   9.7812   1.4003 0.7964134E-01 2.016252 
1 1 1   10   24   49 o   4.3860   1.2716   0.0912   0.1783   0.0783   0.2573   0.1031   0.2473   4.3647   1.8068   4.4073   1.7898 -0.4256105E-01 2.543174 
1 1 1   10   24   50 o   11.162   0.7233   1.2725   0.1609   1.3207   0.2392   1.2327   0.2175   11.346   1.0542   10.978   0.9906 0.3681803 1.446553 
1 1 1   10   24   51 o   5.4498   1.2356   0.3192   0.1527   0.3761   0.2262   0.2715   0.2069   5.8149   1.7793   5.0847   1.7148 0.7302346 2.471141 
1 1 1   10   24   52 o   5.1910   1.1647   0.2951   0.1386   0.2210   0.2009   0.3624   0.1915   4.7028   1.6820   5.6791   1.6114 -0.9762206 2.329330 
1 1 1   10   24   53 o   10.667   0.5116   1.1658   0.1046   1.1736   0.1307   1.1519   0.1742   10.750   0.6080   10.583   0.8230 0.1670027 1.023184 
1 1 1   10   24   54 o   3.3556   0.9877   0.0302   0.1107  -0.0370   0.1446   0.1255   0.1721   2.8173   1.2571   3.8940   1.5239 -1.076733 1.975452 
1 1 1   10   24   55 o   5.0197   0.9806   0.2893   0.1009   0.2896   0.1324   0.2887   0.1558   5.0445   1.3036   4.9950   1.4653 0.4955769E-01 1.961228 
1 1 1   10   24   56 o   5.4852   0.8611   0.3447   0.0916   0.3724   0.1225   0.3095   0.1381   5.7990   1.0964   5.1715   1.3281 0.6274948 1.722172 
1 1 1   10   24   57 o   4.1556   0.9026   0.2011   0.0847   0.2481   0.1147   0.1447   0.1256   4.6217   1.2220   3.6895   1.3286 0.9322128 1.805187 
1 1 1   10   24   58 o   8.1984   0.4334   0.7744   0.0592   0.8622   0.0697   0.5476   0.1120   9.2182   0.3780   7.1787   0.7800 2.039481 0.8667623 
1 1 1   10   24   59 o   3.3432   0.9019   0.1197   0.0830   0.1161   0.1295   0.1222   0.1082   3.3585   1.3200   3.3278   1.2295 0.3065968E-01 1.803879 
1 1 1   10   24   60 o   4.5923   0.7593   0.2697   0.0741   0.1265   0.1176   0.3638   0.0953   3.3928   1.2764   5.7919   0.8228 -2.399131 1.518608 
1 1 1   10   24   61 o   3.1817   0.8545   0.1021   0.0777   0.1440   0.1049   0.0512   0.1156   3.5100   1.2192   2.8535   1.1977 0.6564987 1.709077 
1 1 1   10   24   62 o   4.5503   0.7092   0.2118   0.0578   0.3198   0.1119   0.1726   0.0674   5.1983   1.1090   3.9024   0.8843 1.295976 1.418436 
1 1 1   10   24   63 o   2.7417   0.7078   0.0544   0.0529   0.1377   0.0857   0.0032   0.0672   3.4348   1.1025   2.0485   0.8880 1.386231 1.415602 
1 1 1   10   24   64 o   2.9744   0.7689   0.0829   0.0593   0.0494   0.0755   0.1369   0.0958   2.5156   1.0016   3.4332   1.1670 -0.9176075 1.537886 
1 1 1   10   24   65 o   4.7552   0.6422   0.2556   0.0588   0.2673   0.0829   0.2437   0.0835   4.8820   0.8814   4.6284   0.9344 0.2536473 1.284471 
1 1 1   10   24   66 o   4.7487   0.5681   0.2474   0.0523   0.2817   0.0741   0.2134   0.0738   5.1438   0.7206   4.3536   0.8785 0.7902303 1.136250 
1 1 1   10   24   67 o   5.0184   0.4595   0.2651   0.0461   0.2825   0.0656   0.2483   0.0647   5.1867   0.6328   4.8502   0.6665 0.3364716 0.9190924 
1 1 1   10   25    0 o  209.138   1.2511  437.809   7.3997  437.809   7.3997  437.809   7.3997  209.138   1.7694  209.138   1.7694 0.000000 0.000000 
1 1 1   10   25    1 o  193.150   1.1753  373.852   4.5027  371.302   6.8068  375.836   6.0042  192.547   1.7676  193.753   1.5494 -1.205978 2.350537 
1 1 1   10   25    2 o  151.696   1.0540  230.378   3.1973  229.357   4.5520  231.372   4.4919  151.363   1.5037  152.029   1.4773 -0.6663208 2.107950 
1 1 1   10   25    3 o  160.620   0.9782  258.209   3.1421  256.551   4.4139  259.913   4.4740  160.098   1.3785  161.143   1.3882 -1.044754 1.956365 
1 1 1   10   25    4 o   64.040   1.1406   41.054   1.4607   40.554   2.0416   41.578   2.0907   63.641   1.6040   64.440   1.6222 -0.7980156 2.281293 
1 1 1   10   25    5 o   47.573   1.2579   22.700   1.1708   22.824   1.5090   22.512   1.8558   47.744   1.5803   47.401   1.9576 0.3429947 2.515817 
1 1 1   10   25    6 o   54.987   1.0443   30.303   1.1471   31.637   1.6111   28.933   1.6336   56.217   1.4330   53.758   1.5194 2.459103 2.088517 
1 1 1   10   25    7 o   76.566   0.8919   58.670   1.3658   59.239   1.9376   58.109   1.9255   76.935   1.2592   76.197   1.2635 0.7376175 1.783829 
1 1 1   10   25    8 o   88.892   0.8506   79.061   1.5120   78.005   2.1168   80.161   2.1605   88.287   1.1988   89.498   1.2070 -1.211060 1.701196 
1 1 1   10   25    9 o   73.777   0.8827   54.457   1.3022   55.641   1.8628   53.326   1.8211   74.561   1.2492   72.994   1.2475 1.567009 1.765406 
1 1 1   10   25   10 o   65.742   0.9200   43.249   1.2094   42.383   1.6942   44.148   1.7270   65.071   1.3018   66.412   1.3002 -1.341652 1.839917 
1 1 1   10   25   11 o  153.094   0.9984  234.693   3.0527  233.838   4.4323  235.465   4.2106  152.824   1.4501  153.365   1.3727 -0.5407257 1.996820 
1 1 1   10   25   12 o   78.281   0.9486   61.229   1.4813   62.911   2.1864   59.801   2.0140   79.271   1.3790   77.292   1.3029 1.979355 1.897171 
1 1 1   10   25   13 o   26.517   1.7936   7.0614   0.9505   7.3837   1.3475   6.7420   1.3411   27.121   2.4842   25.912   2.5877 1.209496 3.587150 
1 1 1   10   25   14 o   92.091   0.8790   84.906   1.6171   84.559   2.3408   85.222   2.2365   91.909   1.2734   92.273   1.2119 -0.3640060 1.757941 
1 1 1   10   25   15 o  143.301   0.9695  205.607   2.7785  202.468   3.9211  208.772   3.9377  142.202   1.3787  144.401   1.3634 -2.198807 1.939035 
1 1 1   10   25   16 o   83.670   0.9201   70.109   1.5361   70.411   2.1047   69.766   2.2471   83.866   1.2548   83.474   1.3460 0.3920822 1.840174 
1 1 1   10   25   17 o   60.586   0.9988   36.819   1.2073   37.754   1.6637   35.779   1.7547   61.403   1.3547   59.769   1.4679 1.634533 1.997529 
1 1 1   10   25   18 o   84.857   0.8678   72.044   1.4722   70.559   2.0461   73.638   2.1198   83.952   1.2186   85.762   1.2359 -1.810867 1.735633 
1 1 1   10   25   19 o   85.553   0.8808   73.259   1.5052   73.799   2.1876   72.774   2.0743   85.850   1.2741   85.257   1.2165 0.5932236 1.761569 
1 1 1   10   25   20 o   24.303   1.6941   5.9362   0.8232   5.9759   1.1538   5.8951   1.1750   24.387   2.3655   24.219   2.4259 0.1683578 3.388265 
1 1 1   10   25   21 o  104.317   0.8010  108.881   1.6703  110.964   2.4087  106.951   2.3183  105.276   1.1440  103.358   1.1215 1.918266 1.602008 
1 1 1   10   25   22 o  105.429   0.8105  111.337   1.7083  108.898   2.4305  113.719   2.4015  104.285   1.1653  106.573   1.1267 -2.287910 1.620927 
1 1 1   10   25   23 o   95.376   0.8761   91.144   1.6622   91.425   2.2403   90.799   2.4793   95.547   1.1724   95.204   1.3021 0.3434067 1.752124 
1 1 1   10   25   24 o   34.758   1.1687   12.128   0.8112   12.905   1.1493   11.355   1.1452   35.873   1.6019   33.643   1.7020 2.229607 2.337329 
1 1 1   10   25   25 o   79.782   0.7721   63.745   1.2319   63.308   1.7483   64.176   1.7360   79.510   1.0994   80.055   1.0843 -0.5446930 1.544151 
1 1 1   10   25   26 o   39.577   1.0046   15.700   0.7949   15.131   1.1156   16.286   1.1331   38.849   1.4358   40.306   1.4056 -1.457203 2.009263 
1 1 1   10   25   27 o   27.763   1.2890   7.7509   0.7147   7.2974   1.0118   8.2028   1.0099   26.948   1.8772   28.579   1.7668 -1.630829 2.577907 
1 1 1   10   25   28 o   36.091   1.0214   13.068   0.7373   13.042   1.0444   13.094   1.0410   36.056   1.4483   36.127   1.4407 -0.7190704E-01 2.042848 
1 1 1   10   25   29 o   51.494   0.8512   26.487   0.8736   27.659   1.3003   25.522   1.1794   52.525   1.2378   50.462   1.1686 2.062695 1.702314 
1 1 1   10   25   30 o   52.152   0.8207   27.305   0.8543   26.489   1.2365   28.050   1.1817   51.401   1.2028   52.903   1.1168 -1.501919 1.641332 
1 1 1   10   25   31 o   91.716   0.8307   84.356   1.5235   83.809   2.1677   84.889   2.1417   91.420   1.1856   92.012   1.1638 -0.5919571 1.661349 
1 1 1   10   25   32 o   40.599   1.0381   16.565   0.8427   16.098   1.1885   17.037   1.1951   40.022   1.4848   41.177   1.4512 -1.154926 2.076199 
1 1 1   10   25   33 o   38.949   0.9811   15.283   0.7513   15.452   0.9799   15.043   1.1704   39.229   1.2489   38.669   1.5133 0.5601196 1.962137 
1 1 1   10   25   34 o   73.588   0.7428   54.359   1.0866   54.642   1.4605   54.009   1.6261   73.816   0.9893   73.360   1.1083 0.4555054 1.485601 
1 1 1   10   25   35 o   46.665   0.7395   21.846   0.6839   21.819   0.9081   21.882   1.0396   46.642   0.9735   46.688   1.1134 -0.4648209E-01 1.478922 
1 1 1   10   25   36 o   46.089   0.7035   21.302   0.6462   21.147   0.8766   21.487   0.9563   45.911   0.9547   46.266   1.0335 -0.3552666 1.406997 
1 1 1   10   25   37 o   11.928   1.8318   1.4998   0.4408   2.1633   0.6373   0.8912   0.6103   14.558   2.1887   9.2979   2.9379 5.259851 3.663608 
1 1 1   10   25   38 f   36.702   0.6887   13.548   0.5022   13.407   0.7529   13.661   0.6740   36.519   1.0308   36.884   0.9137 -0.3647118 1.377458 
1 1 1   10   25   39 o   30.104   0.7055   9.0869   0.4230   9.3840   0.6323   8.8463   0.5690   30.542   1.0351   29.667   0.9590 0.8753338 1.411075 
1 1 1   10   25   40 o   40.537   0.5232   16.496   0.4240   16.003   0.5996   16.989   0.5997   39.929   0.7509   41.145   0.7287 -1.216175 1.046344 
1 1 1   10   25   41 o   44.768   0.5091   20.132   0.4486   20.055   0.6986   20.187   0.5853   44.679   0.7818   44.857   0.6524 -0.1774750 1.018222 
1 1 1   10   25   42 o   15.172   0.9656   2.3368   0.2925   2.1470   0.4072   2.5390   0.4203   14.530   1.4013   15.814   1.3287 -1.283903 1.931124 
1 1 1   10   25   43 o   7.5260   1.5855   0.5991   0.2586   0.7225   0.3741   0.4862   0.3578   8.1629   2.2291   6.8891   2.2552 1.273763 3.170945 
1 1 1   10   25   44 o   28.107   0.5113   7.9757   0.2853   8.1884   0.3843   7.7143   0.4260   28.538   0.6733   27.676   0.7696 0.8614864 1.022558 
1 1 1   10   25   45 o   20.945   0.5466   4.4228   0.2288   4.4317   0.3294   4.4146   0.3182   20.962   0.7857   20.927   0.7602 0.3485870E-01 1.093250 
1 1 1   10   25   46 o   5.2887   1.3872   0.2377   0.1959   0.2977   0.2896   0.1870   0.2660   5.6281   2.0188   4.9493   1.9031 0.6787729 2.774375 
1 1 1   10   25   47 o   13.443   0.6854   1.8176   0.1831   2.1246   0.2750   1.5732   0.2454   14.456   0.9512   12.431   0.9871 2.024335 1.370840 
1 1 1   10   25   48 o   9.6736   0.8709   0.9594   0.1676   1.1099   0.2474   0.8317   0.2279   10.380   1.1916   8.9673   1.2705 1.412634 1.741872 
1 1 1   10   25   49 o   4.9839   1.2565   0.2432   0.1583   0.2615   0.2301   0.2267   0.2181   5.1096   1.8026   4.8582   1.7509 0.2513723 2.513027 
1 1 1   10   25   50 o   4.2678   1.2055   0.1247   0.1551   0.1503   0.2291   0.1030   0.2107   4.4429   1.7525   4.0928   1.6559 0.3500853 2.411073 
1 1 1   10   25   51 o   14.629   0.4916   2.1870   0.1430   2.0967   0.2114   2.2632   0.1941   14.333   0.7374   14.925   0.6504 -0.5920591 0.9832002 
1 1 1   10   25   52 o   3.6318   1.0675   0.0431   0.1325   0.1451   0.1896  -0.0543   0.1853   4.1245   1.6022   3.1392   1.4111 0.9852517 2.134978 
1 1 1   10   25   53 o   4.0403   1.0969   0.1431   0.1256   0.1961   0.1829   0.0959   0.1727   4.3701   1.6006   3.7106   1.5002 0.6595016 2.193742 
1 1 1   10   25   54 o   10.752   0.4523   1.2317   0.0917   1.3571   0.1161   1.0233   0.1496   11.560   0.5022   9.9445   0.7523 1.615963 0.9045309 
1 1 1   10   25   55 o   10.113   0.4195   1.0857   0.0806   1.1957   0.1027   0.9095   0.1300   10.849   0.4731   9.3781   0.6929 1.470721 0.8390028 
1 1 1   10   25   56 o   2.9601   0.8465   0.0616   0.0785   0.0867   0.1022   0.0254   0.1225   3.0881   1.1816   2.8321   1.2126 0.2559557 1.693097 
1 1 1   10   25   57 o   7.3867   0.4906   0.5907   0.0701   0.6749   0.0933   0.4812   0.1063   8.0670   0.5782   6.7064   0.7928 1.360600 0.9812319 
1 1 1   10   25   58 o   7.4246   0.4270   0.5827   0.0623   0.6204   0.0828   0.5334   0.0947   7.7398   0.5346   7.1095   0.6658 0.6302052 0.8539049 
1 1 1   10   25   59 o   3.8563   0.7792   0.1647   0.0672   0.0854   0.0888   0.2709   0.1027   2.9290   1.1070   4.7835   1.0968 -1.854438 1.558328 
1 1 1   10   25   60 o   8.8735   0.3438   0.8235   0.0595   0.7420   0.0922   0.8816   0.0778   8.4588   0.5451   9.2882   0.4190 -0.8294134 0.6875578 
1 1 1   10   25   61 o   5.1999   0.5282   0.2839   0.0543   0.3242   0.0852   0.2563   0.0704   5.4915   0.7760   4.9082   0.7168 0.5832806 1.056432 
1 1 1   10   25   62 o   2.2648   0.6740   0.0202   0.0517   0.0086   0.0692   0.0348   0.0777   2.1148   0.9087   2.4149   0.9957 -0.3001366 1.348041 
1 1 1   10   25   63 o   2.4863   0.7210   0.0323   0.0538   0.0741   0.0961   0.0133   0.0649   2.8773   1.1351   2.0952   0.8893 0.7820427 1.441969 
1 1 1   10   25   64 o   4.6552   0.6369   0.2445   0.0572   0.2502   0.0809   0.2389   0.0807   4.7157   0.8904   4.5948   0.9110 0.1209421 1.273886 
1 1 1   10   25   65 o   5.5988   0.4707   0.3249   0.0522   0.2725   0.0691   0.3946   0.0796   5.0753   0.6807   6.1224   0.6504 -1.047058 0.9414905 
1 1 1   10   25   66 o   2.1444   0.6445   0.0020   0.0507   0.0488   0.0717  -0.0448   0.0717   2.4756   0.9791   1.8133   0.8382 0.6622630 1.288932 
1 1 1   10   26    0 o   23.395   2.8005   5.8833   1.7105   5.8833   1.7105   5.8833   1.7105   23.395   3.9605   23.395   3.9605 0.000000 0.000000 
1 1 1   10   26    1 o  127.627   0.9449  163.041   2.4118  164.886   3.4370  161.251   3.3851  128.337   1.3390  126.916   1.3336 1.421654 1.889840 
1 1 1   10   26    2 o   23.439   2.1474   5.5053   0.9946   4.4161   1.3602   6.7568   1.4580   20.947   3.2468   25.931   2.8114 -4.984241 4.294847 
1 1 1   10   26    3 o   35.972   1.4556   12.958   1.0466   12.452   1.4517   13.507   1.5103   35.241   2.0597   36.704   2.0574 -1.462620 2.911187 
1 1 1   10   26    4 o   80.925   1.0379   65.434   1.6260   65.014   2.0528   66.141   2.6638   80.590   1.2736   81.259   1.6391 -0.6690445 2.075716 
1 1 1   10   26    5 o   39.836   1.3400   15.899   1.0673   15.678   1.4882   16.134   1.5317   39.551   1.8813   40.122   1.9088 -0.5704384 2.680077 
1 1 1   10   26    6 o  142.541   0.9840  203.430   2.8053  203.389   3.9674  203.471   3.9670  142.527   1.3918  142.555   1.3914 -0.2856445E-01 1.968038 
1 1 1   10   26    7 o   69.063   0.9549   47.756   1.3189   48.356   1.8636   47.154   1.8668   69.498   1.3408   68.627   1.3601 0.8708878 1.909851 
1 1 1   10   26    8 o   66.768   1.0277   44.525   1.3699   46.576   2.0110   42.749   1.8713   68.198   1.4744   65.338   1.4320 2.859161 2.055342 
1 1 1   10   26    9 o   34.062   1.5652   11.612   1.0650   12.270   1.5519   11.027   1.4642   34.971   2.2189   33.152   2.2083 1.818676 3.130467 
1 1 1   10   26   10 o   62.213   1.0367   38.722   1.2880   39.452   1.8808   38.078   1.7676   62.762   1.4983   61.664   1.4332 1.097965 2.073437 
1 1 1   10   26   11 o   46.925   1.2032   22.022   1.1267   22.671   1.6595   21.467   1.5345   47.563   1.7445   46.287   1.6576 1.275982 2.406459 
1 1 1   10   26   12 o   11.767   3.1588   0.9757   1.0330   1.3016   1.4592   0.6482   1.4626   12.469   4.5258   11.064   4.4080 1.404696 6.317657 
1 1 1   10   26   13 o   30.648   1.7025   9.4338   1.0434   9.4777   1.4913   9.3918   1.4603   30.716   2.4276   30.579   2.3877 0.1372013 3.405023 
1 1 1   10   26   14 o   23.229   2.1535   5.4362   1.0004   5.4596   1.4088   5.4125   1.4209   23.281   3.0258   23.178   3.0651 0.1027622 4.307023 
1 1 1   10   26   15 o   65.703   1.0091   43.242   1.3260   43.755   1.8792   42.734   1.8714   66.091   1.4217   65.315   1.4326 0.7761307 2.018273 
1 1 1   10   26   16 o   43.112   1.1085   18.613   0.9555   19.229   1.3730   18.034   1.3305   43.804   1.5672   42.421   1.5682 1.383213 2.217090 
1 1 1   10   26   17 o   91.196   0.8039   83.259   1.4653   83.076   2.0348   83.456   2.1118   91.093   1.1169   91.298   1.1565 -0.2043762 1.607799 
1 1 1   10   26   18 o   89.303   0.8131   79.825   1.4520   78.091   2.0311   81.637   2.0766   88.312   1.1500   90.295   1.1499 -1.982689 1.626265 
1 1 1   10   26   19 o   47.945   0.9663   23.031   0.9264   22.983   1.2961   23.080   1.3246   47.896   1.3530   47.995   1.3800 -0.9898758E-01 1.932640 
1 1 1   10   26   20 o   23.864   1.6678   5.7626   0.7911   5.1357   1.1348   6.3551   1.1033   22.584   2.5124   25.143   2.1941 -2.558840 3.335551 
1 1 1   10   26   21 o   12.240   2.6307   1.4901   0.7215   0.9864   1.0035   2.0293   1.0382   10.590   3.7619   13.890   3.6783 -3.299840 5.261395 
1 1 1   10   26   22 o   40.756   1.0102   16.667   0.8219   16.940   1.1340   16.365   1.1929   41.111   1.3792   40.401   1.4764 0.7105141 2.020387 
1 1 1   10   26   23 f   57.988   0.8236   33.725   0.9534   34.419   1.3157   32.958   1.3833   58.621   1.1223   57.356   1.2059 1.264656 1.647290 
1 1 1   10   26   24 o   34.384   1.0957   11.853   0.7532   11.504   1.0470   12.227   1.0843   33.860   1.5461   34.909   1.5530 -1.048527 2.191418 
1 1 1   10   26   25 o   18.954   1.7373   3.6409   0.6557   3.9447   0.9154   3.3207   0.9397   19.779   2.3141   18.129   2.5918 1.650745 3.474585 
1 1 1   10   26   26 o   34.285   1.1540   11.823   0.7621   11.867   0.9577   11.747   1.2582   34.393   1.3923   34.178   1.8407 0.2156029 2.307946 
1 1 1   10   26   27 o   54.773   0.7387   30.037   0.8088   29.447   1.1220   30.676   1.1670   54.215   1.0348   55.331   1.0546 -1.116890 1.477472 
1 1 1   10   26   28 o   21.735   1.4101   4.7852   0.6062   3.9391   0.8509   5.6569   0.8637   19.760   2.1532   23.709   1.8214 -3.949406 2.820211 
1 1 1   10   26   29 o   76.189   0.6973   58.043   1.0579   56.876   1.4244   59.478   1.5799   75.343   0.9453   77.035   1.0254 -1.691231 1.394653 
1 1 1   10   26   30 o   57.159   0.6715   32.752   0.7674   33.195   1.0781   32.297   1.0927   57.553   0.9367   56.765   0.9624 0.7874489 1.342992 
1 1 1   10   26   31 f   49.279   0.6758   24.340   0.6658   24.154   0.9269   24.538   0.9570   49.086   0.9442   49.472   0.9672 -0.3852692 1.351628 
1 1 1   10   26   32 o   43.974   0.6661   19.388   0.5858   19.369   0.8244   19.407   0.8327   43.953   0.9378   43.994   0.9463 -0.4101563E-01 1.332285 
1 1 1   10   26   33 f   11.046   2.0108   1.2977   0.4467   1.3429   0.6444   1.2558   0.6199   11.227   2.8610   10.866   2.8263 0.3613472 4.021548 
1 1 1   10   26   34 o   30.845   0.8148   9.5800   0.5015   9.1898   0.7240   9.9400   0.6954   30.234   1.1974   31.456   1.1054 -1.222151 1.629576 
1 1 1   10   26   35 o   15.814   1.5898   2.5576   0.5027   2.5190   0.7120   2.5960   0.7100   15.691   2.2688   15.936   2.2276 -0.2444935 3.179543 
1 1 1   10   26   36 o   38.010   0.7257   14.525   0.5516   14.399   0.7824   14.650   0.7778   37.844   1.0337   38.176   1.0187 -0.3319969 1.451316 
1 1 1   10   26   37 o   19.880   1.1445   4.0145   0.4473   4.0320   0.5824   3.9892   0.6985   19.960   1.4588   19.799   1.7640 0.1607914 2.289033 
1 1 1   10   26   38 o   9.4989   1.9657   0.9916   0.4218   1.3279   0.5477   0.5018   0.6611   11.084   2.5262   7.9136   3.0123 3.170696 3.931338 
1 1 1   10   26   39 o   33.653   0.6774   11.362   0.4481   11.632   0.7053   11.179   0.5804   33.967   1.0381   33.339   0.8704 0.6285248 1.354745 
1 1 1   10   26   40 o   11.040   1.5861   1.2999   0.3377   1.5309   0.5021   1.1091   0.4563   11.965   2.1788   10.116   2.3057 1.848494 3.172236 
1 1 1   10   26   41 o   13.952   1.0071   1.9735   0.2788   2.3475   0.4102   1.6525   0.3801   15.187   1.3505   12.717   1.4943 2.469687 2.014150 
1 1 1   10   26   42 o   6.2557   1.5839   0.3655   0.2520   0.3743   0.3557   0.3566   0.3570   6.2949   2.2394   6.2165   2.2404 0.7839632E-01 3.167732 
1 1 1   10   26   43 o   11.883   1.0217   1.4665   0.2402   1.6130   0.3288   1.2988   0.3517   12.555   1.3094   11.211   1.5688 1.344518 2.043408 
1 1 1   10   26   44 o   4.4024   1.3310   0.0051   0.2112  -0.0922   0.3043   0.0955   0.2933   4.1032   1.8273   4.7016   1.9358 -0.5983453 2.662038 
1 1 1   10   26   45 o   12.543   0.7518   1.6011   0.1883   1.6703   0.2760   1.5408   0.2575   12.792   1.0787   12.294   1.0474 0.4985971 1.503540 
1 1 1   10   26   46 o   6.1953   1.3173   0.4134   0.1766   0.4845   0.2610   0.3533   0.2399   6.6261   1.8815   5.7644   1.8442 0.8617525 2.634578 
1 1 1   10   26   47 o   8.1520   1.0652   0.7151   0.1684   0.6879   0.2529   0.7368   0.2257   7.9045   1.6535   8.3995   1.3435 -0.4950523 2.130481 
1 1 1   10   26   48 o   14.008   0.5871   2.0170   0.1627   1.8953   0.2444   2.1138   0.2180   13.601   0.8984   14.414   0.7560 -0.8129578 1.174197 
1 1 1   10   26   49 o   4.0211   1.1777   0.0545   0.1566   0.1769   0.2399  -0.0363   0.2067   4.6114   1.8001   3.4308   1.5191 1.180561 2.355420 
1 1 1   10   26   50 o   11.371   0.6215   1.3244   0.1407   1.4645   0.2110   1.2121   0.1889   11.906   0.8861   10.837   0.8716 1.068990 1.242924 
1 1 1   10   26   51 o   3.4519   1.0485   0.0067   0.1356  -0.1058   0.2011   0.1004   0.1836   3.0838   1.4170   3.8201   1.5459 -0.7362993 2.097066 
1 1 1   10   26   52 o   12.155   0.4557   1.5206   0.1101   1.4232   0.1617   1.6048   0.1503   11.771   0.6867   12.539   0.5994 -0.7678556 0.9114825 
1 1 1   10   26   53 o   12.178   0.4138   1.5168   0.1008   1.4894   0.1433   1.5435   0.1416   12.066   0.5940   12.291   0.5762 -0.2256250 0.8275789 
1 1 1   10   26   54 o   9.7448   0.4720   0.9819   0.0919   0.9193   0.1282   1.0480   0.1318   9.4190   0.6806   10.071   0.6542 -0.6516142 0.9440200 
1 1 1   10   26   55 o   3.0296   0.8525   0.0743   0.0784   0.1010   0.1018   0.0355   0.1228   3.1867   1.1897   2.8726   1.2214 0.3140049 1.705017 
1 1 1   10   26   56 o   5.2864   0.7182   0.3351   0.0725   0.4371   0.0984   0.2138   0.1073   6.3854   0.7703   4.1874   1.2123 2.197966 1.436311 
1 1 1   10   26   57 o   6.5972   0.6406   0.4728   0.0797   0.5013   0.1387   0.4587   0.0973   6.6432   1.0439   6.5512   0.7428 0.9198856E-01 1.281159 
1 1 1   10   26   58 o   3.4021   0.7984   0.1342   0.0636   0.1480   0.0900   0.1205   0.0898   3.5421   1.1294   3.2622   1.1287 0.2798853 1.596734 
1 1 1   10   26   59 o   2.4822   0.7377   0.0304   0.0620   0.0280   0.0844   0.0333   0.0913   2.4300   1.0220   2.5344   1.0641 -0.1044302 1.475408 
1 1 1   10   26   60 o   7.0541   0.2830   0.4956   0.0385   0.4641   0.0480   0.5531   0.0648   6.7598   0.3547   7.3484   0.4410 -0.5886345 0.5659062 
1 1 1   10   26   61 o   4.8427   0.5915   0.2782   0.0522   0.1780   0.0810   0.3494   0.0683   3.8986   1.0254   5.7868   0.5900 -1.888223 1.182988 
1 1 1   10   26   62 o   1.8605   0.6078  -0.0425   0.0522  -0.0276   0.0662  -0.0670   0.0850   1.8280   0.8306   1.8931   0.8876 -0.6511283E-01 1.215633 
1 1 1   10   26   63 o   2.4542   0.6829   0.0448   0.0509   0.0743   0.0692   0.0100   0.0752   2.7102   0.9853   2.1983   0.9457 0.5118806 1.365750 
1 1 1   10   26   64 o   5.3563   0.4516   0.3021   0.0479   0.3562   0.0687   0.2510   0.0668   5.8433   0.5877   4.8693   0.6858 0.9740696 0.9032049 
1 1 1   10   26   65 o   5.3233   0.4025   0.2967   0.0425   0.3236   0.0588   0.2673   0.0616   5.5925   0.5259   5.0541   0.6094 0.5383759 0.8049494 
1 1 1   10   27    0 o   60.429   0.9861   36.602   1.6835   36.602   1.6835   36.602   1.6835   60.429   1.3946   60.429   1.3946 0.000000 0.000000 
1 1 1   10   27    1 o   14.700   2.9793   2.2567   0.9232   2.4911   1.2397   1.9647   1.3834   15.402   3.9924   13.998   4.4232 1.404443 5.958526 
1 1 1   10   27    2 o   42.536   1.1749   18.124   0.9989   17.947   1.3843   18.316   1.4427   42.320   1.6355   42.751   1.6873 -0.4306412 2.349869 
1 1 1   10   27    3 o   98.113   1.2014   96.749   2.3013   97.760   2.9586   95.201   3.6618   98.788   1.4974   97.438   1.8791 1.350060 2.402744 
1 1 1   10   27    4 o  111.859   0.9618  125.271   2.1507  126.377   3.0967  124.240   2.9893  112.334   1.3783  111.384   1.3419 0.9499283 1.923648 
1 1 1   10   27    5 o   24.663   1.9548   6.1204   0.9635   6.0915   1.3874   6.1473   1.3391   24.604   2.8195   24.722   2.7083 -0.1184254 3.909549 
1 1 1   10   27    6 o   53.842   1.0737   29.073   1.1544   27.207   1.6326   30.940   1.6324   52.109   1.5666   55.575   1.4687 -3.466473 2.147348 
1 1 1   10   27    7 o   17.426   2.8729   3.1846   0.9845   3.6156   1.4356   2.8019   1.3528   18.542   3.9858   16.310   4.1386 2.231266 5.745820 
1 1 1   10   27    8 o   51.613   1.1367   26.697   1.1733   27.042   1.6627   26.354   1.6559   51.946   1.6004   51.280   1.6146 0.6663132 2.273354 
1 1 1   10   27    9 o   44.826   1.2306   20.150   1.1029   20.314   1.5447   19.980   1.5753   45.014   1.7158   44.639   1.7645 0.3755035 2.461234 
1 1 1   10   27   10 o   61.312   1.0221   37.661   1.2533   37.686   1.7698   37.636   1.7750   61.333   1.4428   61.291   1.4480 0.4137421E-01 2.044128 
1 1 1   10   27   11 o   72.810   0.8777   53.081   1.2775   52.849   1.7776   53.328   1.8371   72.648   1.2235   72.973   1.2588 -0.3256378 1.755383 
1 1 1   10   27   12 f   50.126   0.9654   25.152   0.9675   24.416   1.3473   25.936   1.3901   49.369   1.3645   50.883   1.3660 -1.513981 1.930763 
1 1 1   10   27   13 o   30.056   1.3870   9.0629   0.8334   8.7376   1.1643   9.4047   1.1935   29.502   1.9732   30.609   1.9496 -1.106873 2.773921 
1 1 1   10   27   14 o   12.837   2.7810   1.6797   0.7816   1.7867   1.0851   1.5643   1.1268   13.156   3.8692   12.519   3.9955 0.6369867 5.561939 
1 1 1   10   27   15 o   59.257   0.8438   35.168   1.0001   35.302   1.4155   35.034   1.4131   59.370   1.1921   59.144   1.1946 0.2262878 1.687684 
1 1 1   10   27   16 o   42.116   0.9662   17.775   0.8130   16.692   1.1414   18.891   1.1583   40.811   1.3984   43.421   1.3338 -2.609825 1.932477 
1 1 1   10   27   17 o   69.505   0.7489   48.372   1.0410   48.317   1.4662   48.427   1.4783   69.466   1.0553   69.544   1.0628 -0.7773590E-01 1.497777 
1 1 1   10   27   18 o   37.529   0.9989   14.117   0.7497   14.073   1.0516   14.163   1.0690   37.469   1.4033   37.588   1.4220 -0.1191940 1.997823 
1 1 1   10   27   19 o   27.240   1.2621   7.4465   0.6874   7.2700   0.9598   7.6324   0.9851   26.908   1.7834   27.571   1.7864 -0.6623726 2.524240 
1 1 1   10   27   20 o   44.536   0.9186   19.805   0.8129   20.517   1.2300   19.253   1.0832   45.238   1.3595   43.833   1.2356 1.405346 1.837145 
1 1 1   10   27   21 o   42.238   0.8890   17.874   0.7508   17.413   1.0492   18.359   1.0749   41.680   1.2587   42.797   1.2558 -1.116550 1.778014 
1 1 1   10   27   22 o   72.316   0.7122   52.341   1.0289   53.157   1.4968   51.610   1.4166   72.847   1.0274   71.784   0.9867 1.063148 1.424435 
1 1 1   10   27   23 o   34.513   1.0225   11.971   0.7017   12.131   0.9467   11.777   1.0454   34.775   1.3612   34.250   1.5261 0.5241737 2.044971 
1 1 1   10   27   24 o   55.463   0.6984   30.811   0.7746   31.428   1.1017   30.209   1.0894   56.013   0.9835   54.914   0.9919 1.098354 1.396815 
1 1 1   10   27   25 o   47.122   0.7429   22.252   0.7001   22.321   0.9903   22.184   0.9899   47.195   1.0491   47.049   1.0520 0.1457825 1.485727 
1 1 1   10   27   26 o   58.773   0.6984   34.654   0.8155   34.957   1.0947   34.276   1.2224   59.070   0.9266   58.477   1.0452 0.5926628 1.396779 
1 1 1   10   27   27 f   29.444   0.9651   8.7088   0.5682   8.9343   0.8058   8.4856   0.8015   29.824   1.3509   29.063   1.3788 0.7613506 1.930293 
1 1 1   10   27   28 o   41.066   0.7481   16.914   0.6139   17.867   0.8746   15.989   0.8619   42.208   1.0361   39.924   1.0794 2.284397 1.496227 
1 1 1   10   27   29 o   12.985   1.9445   1.7872   0.4896   1.9299   0.6920   1.6441   0.6928   13.533   2.6510   12.437   2.8455 1.096531 3.889061 
1 1 1   10   27   30 o  100.007   0.6303  100.254   1.2606   99.641   1.7708  100.884   1.7950   99.698   0.8881  100.316   0.8947 -0.6177673 1.260594 
1 1 1   10   27   31 f   42.086   0.6533   17.786   0.5490   18.209   0.7610   17.326   0.7929   42.613   0.8930   41.559   0.9539 1.054436 1.306627 
1 1 1   10   27   32 o   29.968   0.7716   9.0165   0.4622   9.3262   0.6654   8.7276   0.6426   30.465   1.0921   29.471   1.0902 0.9935646 1.543151 
1 1 1   10   27   33 o   14.429   1.3976   2.1168   0.4013   2.4177   0.5810   1.8423   0.5549   15.420   1.8840   13.438   2.0648 1.981647 2.795132 
1 1 1   10   27   34 o   23.151   0.8494   5.4003   0.3931   5.3785   0.5637   5.4208   0.5484   23.102   1.2200   23.199   1.1820 -0.9619904E-01 1.698701 
1 1 1   10   27   35 f   28.234   0.6787   8.0216   0.3827   7.5015   0.5402   8.5455   0.5422   27.310   0.9890   29.158   0.9297 -1.848331 1.357381 
1 1 1   10   27   36 o   23.109   0.7520   5.3834   0.3474   5.2254   0.4921   5.5404   0.4906   22.768   1.0806   23.450   1.0460 -0.6821823 1.503917 
1 1 1   10   27   37 o   6.2189   1.7205   0.2559   0.3132   0.1575   0.4505   0.3479   0.4357   5.8976   2.4086   6.5401   2.4574 -0.6424713 3.440969 
1 1 1   10   27   38 f   10.811   1.5094   1.2558   0.3180   1.0331   0.4637   1.4536   0.4370   9.7384   2.3944   11.884   1.8384 -2.145648 3.018767 
1 1 1   10   27   39 o   5.8677   1.7535   0.0629   0.3603  -0.1834   0.5616   0.2353   0.4698   5.5155   2.4686   6.2198   2.4909 -0.7043276 3.506914 
1 1 1   10   27   40 o   12.576   1.3484   1.6486   0.3385   1.6540   0.4945   1.6437   0.4643   12.579   1.9654   12.572   1.8465 0.7226944E-02 2.696728 
1 1 1   10   27   41 o   21.292   0.7702   4.6487   0.3165   4.7791   0.4019   4.4354   0.5138   21.736   0.9244   20.848   1.2322 0.8883686 1.540388 
1 1 1   10   27   42 o   10.921   1.1306   1.2467   0.2446   1.3138   0.3301   1.1650   0.3642   11.282   1.4628   10.560   1.7242 0.7219830 2.261122 
1 1 1   10   27   43 o   16.880   0.7476   2.9159   0.2513   3.1738   0.3519   2.6474   0.3590   17.663   0.9961   16.098   1.1151 1.565508 1.495229 
1 1 1   10   27   44 o   18.982   0.5890   3.6522   0.2233   3.3865   0.3126   3.9288   0.3190   18.271   0.8554   19.694   0.8098 -1.423061 1.177981 
1 1 1   10   27   45 o   12.111   0.7628   1.4834   0.1833   1.7567   0.2789   1.2757   0.2432   13.082   1.0661   11.141   1.0913 1.940588 1.525565 
1 1 1   10   27   46 f   9.7583   0.8940   0.9907   0.1730   1.0404   0.2647   0.9537   0.2286   9.9474   1.3306   9.5692   1.1944 0.3781891 1.788089 
1 1 1   10   27   47 o   10.660   0.7592   1.1854   0.1596   1.1483   0.2446   1.2129   0.2107   10.478   1.1671   10.842   0.9715 -0.3642979 1.518499 
1 1 1   10   27   48 o   6.2181   1.1608   0.4511   0.1479   0.3650   0.2243   0.5173   0.1967   5.6512   1.7802   6.7850   1.4900 -1.133785 2.321536 
1 1 1   10   27   49 o   17.622   0.3736   3.1324   0.1303   3.2405   0.2004   3.0532   0.1715   17.870   0.5608   17.374   0.4936 0.4956264 0.7471081 
1 1 1   10   27   50 o   6.8079   0.8798   0.5107   0.1167   0.4875   0.1706   0.5311   0.1599   6.5714   1.3446   7.0444   1.1351 -0.4730277 1.759635 
1 1 1   10   27   51 o   7.0303   0.8107   0.5347   0.1103   0.6504   0.1643   0.4399   0.1488   7.8006   1.0533   6.2601   1.2327 1.540471 1.621422 
1 1 1   10   27   52 o   11.348   0.4359   1.3283   0.0985   1.2328   0.1426   1.4153   0.1361   10.939   0.6520   11.757   0.5788 -0.8182430 0.8718213 
1 1 1   10   27   53 o   3.6638   0.9574   0.1415   0.0928   0.1450   0.1315   0.1381   0.1309   3.6909   1.3569   3.6368   1.3509 0.5411863E-01 1.914704 
1 1 1   10   27   54 o   5.0470   0.8480   0.3046   0.0845   0.3266   0.1180   0.2815   0.1210   5.2696   1.1511   4.8244   1.2455 0.4452443 1.695997 
1 1 1   10   27   55 o   3.4613   0.8483   0.1311   0.0761   0.0607   0.1071   0.2030   0.1081   2.8542   1.1715   4.0683   1.2273 -1.214096 1.696664 
1 1 1   10   27   56 f   4.1399   0.7521   0.2108   0.0654   0.2690   0.0865   0.1333   0.0999   4.8762   0.9210   3.4036   1.1893 1.472677 1.504206 
1 1 1   10   27   57 o   9.3203   0.3667   0.9039   0.0650   0.8766   0.1092   0.9189   0.0810   9.1619   0.5962   9.4788   0.4271 -0.3169651 0.7333801 
1 1 1   10   27   58 o   3.9181   0.6481   0.1805   0.0515   0.2216   0.0677   0.1239   0.0794   4.5535   0.7436   3.2827   1.0618 1.270792 1.296276 
1 1 1   10   27   59 o   3.9992   0.6749   0.1905   0.0540   0.2301   0.0716   0.1383   0.0821   4.5574   0.8147   3.4410   1.0761 1.116403 1.349722 
1 1 1   10   27   60 o   6.2188   0.3472   0.3982   0.0427   0.4775   0.0619   0.3261   0.0590   6.8229   0.4536   5.6147   0.5258 1.208211 0.6944181 
1 1 1   10   27   61 o   3.8106   0.5824   0.1655   0.0447   0.2293   0.0623   0.0979   0.0641   4.6607   0.6684   2.9605   0.9540 1.700212 1.164789 
1 1 1   10   27   62 o   3.5679   0.6192   0.1520   0.0427   0.1692   0.0505   0.1088   0.0801   4.0156   0.6292   3.1202   1.0667 0.8953722 1.238417 
1 1 1   10   27   63 o   2.1474   0.6609   0.0029   0.0531   0.0018   0.0751   0.0039   0.0750   2.1413   0.9336   2.1534   0.9357 -0.1206613E-01 1.321801 
1 1 1   10   27   64 o   3.0720   0.6638   0.1047   0.0457   0.1380   0.0662   0.0745   0.0630   3.4673   0.9339   2.6767   0.9437 0.7906098 1.327677 
1 1 1   10   28    0 o   8.9996   3.4594   1.1714   1.2248   1.1714   1.2248   1.1714   1.2248   8.9996   4.8923   8.9996   4.8923 0.000000 0.000000 
1 1 1   10   28    1 o   70.054   1.0354   48.956   1.4239   48.041   1.8372   50.333   2.2534   69.251   1.3265   70.857   1.5901 -1.605499 2.070726 
1 1 1   10   28    2 o   90.404   0.9230   81.812   1.6437   81.545   2.1451   82.192   2.5583   90.239   1.1886   90.570   1.4123 -0.3308411 1.845905 
1 1 1   10   28    3 o   51.812   1.0077   26.933   1.0428   28.268   1.4663   25.566   1.4834   53.116   1.3803   50.508   1.4685 2.608337 2.015340 
1 1 1   10   28    4 f   9.5265   2.7342   0.1744   0.8597   0.9642   1.2165  -0.6136   1.2151   11.070   4.1165   7.9835   3.5997 3.086142 5.468465 
1 1 1   10   28    5 o   55.691   0.9577   31.073   1.0665   31.019   1.4942   31.129   1.5228   55.643   1.3427   55.739   1.3660 -0.9673691E-01 1.915419 
1 1 1   10   28    6 o   39.900   1.1817   15.957   0.9426   15.321   1.3167   16.627   1.3500   39.084   1.6845   40.717   1.6578 -1.633656 2.363401 
1 1 1   10   28    7 o   79.947   0.7556   63.979   1.2078   66.075   1.7212   61.946   1.6953   81.238   1.0594   78.657   1.0776 2.580330 1.511143 
1 1 1   10   28    8 o   20.085   1.8727   4.0835   0.7484   4.4870   1.0476   3.6630   1.0694   21.112   2.4812   19.057   2.8056 2.054245 3.745375 
1 1 1   10   28    9 o   34.340   1.1674   11.823   0.8016   11.470   1.1220   12.191   1.1455   33.816   1.6590   34.863   1.6429 -1.047409 2.334810 
1 1 1   10   28   10 o   71.497   0.7540   51.143   1.0775   50.033   1.4929   52.350   1.5567   70.689   1.0560   72.306   1.0765 -1.616615 1.507948 
1 1 1   10   28   11 o   48.699   0.9187   23.716   0.8938   25.278   1.2943   22.293   1.2357   50.229   1.2884   47.168   1.3098 3.060822 1.837304 
1 1 1   10   28   12 o   56.864   0.8195   32.390   0.9316   32.479   1.2983   32.296   1.3375   56.947   1.1399   56.782   1.1778 0.1642342 1.639080 
1 1 1   10   28   13 o   80.505   0.7225   64.885   1.1632   64.341   1.6303   65.450   1.6601   80.162   1.0169   80.849   1.0267 -0.6867523 1.445033 
1 1 1   10   28   14 o   12.910   2.5315   1.7316   0.6840   1.3743   0.9517   2.1133   0.9837   11.671   3.6655   14.149   3.4927 -2.477756 5.063087 
1 1 1   10   28   15 o   64.456   0.7355   41.603   0.9481   41.268   1.3311   41.947   1.3506   64.193   1.0368   64.719   1.0435 -0.5253525 1.470975 
1 1 1   10   28   16 o   8.5773   2.4441   0.3431   0.6459   0.4701   0.8940   0.2044   0.9342   8.8258   3.4682   8.3287   3.4447 0.4971418 4.888186 
1 1 1   10   28   17 o   56.772   0.7475   32.276   0.8486   31.560   1.1885   33.022   1.2121   56.130   1.0587   57.415   1.0555 -1.285713 1.495012 
1 1 1   10   28   18 o   31.803   1.0565   10.140   0.6716   9.7644   0.9319   10.545   0.9688   31.191   1.4938   32.415   1.4944 -1.223484 2.112966 
1 1 1   10   28   19 o   37.383   0.9103   14.007   0.6804   13.666   0.9500   14.366   0.9749   36.916   1.2868   37.850   1.2878 -0.9344482 1.820512 
1 1 1   10   28   20 o   9.3937   2.4278   0.6305   0.6228   1.1834   0.9027   0.1282   0.8604   10.946   3.5818   7.8417   3.2784 3.103830 4.855629 
1 1 1   10   28   21 o   27.481   1.1312   7.5837   0.6169   6.3725   0.8534   8.9097   0.8929   25.176   1.6948   29.786   1.4988 -4.610216 2.262477 
1 1 1   10   28   22 o   45.559   0.7578   20.805   0.6905   20.784   0.9810   20.825   0.9720   45.535   1.0772   45.582   1.0662 -0.4638672E-01 1.515644 
1 1 1   10   28   23 o   22.048   1.3629   4.9304   0.5942   5.1134   0.7924   4.6951   0.8983   22.534   1.7581   21.562   2.0831 0.9718304 2.725860 
1 1 1   10   28   24 o   37.034   0.8109   13.763   0.6005   13.964   0.8460   13.559   0.8525   37.308   1.1338   36.760   1.1595 0.5481720 1.621732 
1 1 1   10   28   25 o   35.079   0.8186   12.346   0.5740   11.819   0.8041   12.893   0.8197   34.314   1.1717   35.843   1.1434 -1.528301 1.637204 
1 1 1   10   28   26 o   53.993   0.6269   29.223   0.6768   29.337   0.9466   29.104   0.9680   54.103   0.8748   53.884   0.8982 0.2181702 1.253837 
1 1 1   10   28   27 o   17.193   1.3826   2.9881   0.4751   2.9061   0.6578   3.0776   0.6870   16.948   1.9407   17.438   1.9698 -0.4900284 2.765210 
1 1 1   10   28   28 o   23.326   1.0076   5.4768   0.4698   5.7585   0.6708   5.2057   0.6581   23.917   1.4023   22.735   1.4473 1.181757 2.015208 
1 1 1   10   28   29 o   9.3501   2.0603   0.8965   0.4272   1.0119   0.6187   0.7914   0.5906   9.8212   2.9302   8.8789   2.8973 0.9422703 4.120682 
1 1 1   10   28   30 o   22.655   0.9538   5.1793   0.4318   4.9813   0.6146   5.3723   0.6067   22.222   1.3830   23.087   1.3138 -0.8652954 1.907533 
1 1 1   10   28   31 o   14.136   1.4058   2.0403   0.3945   2.3691   0.5665   1.7308   0.5495   15.261   1.8562   13.011   2.1118 2.249504 2.811593 
1 1 1   10   28   32 o   13.987   1.3397   2.0093   0.3716   1.7419   0.5317   2.2646   0.5195   13.049   2.0373   14.924   1.7404 -1.874744 2.679498 
1 1 1   10   28   33 o   24.476   0.7595   6.0242   0.3714   6.2736   0.5398   5.7999   0.5119   24.955   1.0815   23.997   1.0665 0.9582691 1.518917 
1 1 1   10   28   34 o   19.757   0.8712   3.9538   0.3436   3.7625   0.4932   4.1342   0.4789   19.284   1.2787   20.231   1.1835 -0.9469509 1.742376 
1 1 1   10   28   35 o   20.416   0.8016   4.2070   0.3270   4.3072   0.4746   4.1165   0.4513   20.644   1.1495   20.188   1.1177 0.4563179 1.603272 
1 1 1   10   28   36 o   8.4577   1.6455   0.7575   0.2950   1.0306   0.4312   0.5171   0.4045   9.7513   2.2543   7.1642   2.3977 2.587093 3.291071 
1 1 1   10   28   37 o   15.752   0.9003   2.5285   0.2827   2.4271   0.4113   2.6193   0.3892   15.440   1.3321   16.064   1.2114 -0.6243639 1.800511 
1 1 1   10   28   38 o   25.666   0.5563   6.6420   0.2853   6.3965   0.4061   6.8814   0.4010   25.193   0.8059   26.140   0.7670 -0.9470692 1.112571 
1 1 1   10   28   39 o   28.212   0.5198   7.9907   0.2909   8.2279   0.4430   7.8108   0.3858   28.567   0.7754   27.857   0.6924 0.7103653 1.039570 
1 1 1   10   28   40 o   11.789   1.1010   1.3911   0.2540   1.6892   0.4153   1.2131   0.3209   12.743   1.6297   10.836   1.4809 1.907607 2.202032 
1 1 1   10   28   41 o   6.6699   1.4671   0.4831   0.2190   0.3940   0.3211   0.5607   0.2994   6.2108   2.1354   7.1289   2.0123 -0.9181428 2.934216 
1 1 1   10   28   42 o   10.233   1.5056   1.1785   0.2971   1.1201   0.4398   1.2276   0.4031   9.9254   2.2645   10.540   1.9849 -0.6145620 3.011274 
1 1 1   10   28   43 o   6.2812   1.5971   0.3713   0.2701   0.1347   0.3829   0.6059   0.3811   5.2597   2.1922   7.3028   2.3231 -2.043180 3.194154 
1 1 1   10   28   44 o   6.5033   1.5384   0.4678   0.2348   0.5516   0.3524   0.4009   0.3148   6.9193   2.2372   6.0873   2.1123 0.8320241 3.076847 
1 1 1   10   28   45 o   14.797   0.5713   2.2372   0.1690   2.2068   0.2403   2.2670   0.2378   14.694   0.8177   14.901   0.7980 -0.2067995 1.142576 
1 1 1   10   28   46 o   4.2315   1.1916   0.1141   0.1557   0.2227   0.2246   0.0136   0.2161   4.7741   1.7702   3.6890   1.5956 1.085129 2.383165 
1 1 1   10   28   47 o   6.1037   1.1426   0.4276   0.1463   0.5771   0.2116   0.2905   0.2026   7.1158   1.5306   5.0916   1.6969 2.024244 2.285206 
1 1 1   10   28   48 o   8.2703   0.7735   0.7193   0.1254   0.9323   0.1870   0.5452   0.1691   9.4151   0.9929   7.1255   1.1864 2.289599 1.547058 
1 1 1   10   28   49 o   3.8907   1.0531   0.1401   0.1147   0.1420   0.1669   0.1384   0.1579   3.9234   1.5075   3.8580   1.4709 0.6542349E-01 2.106274 
1 1 1   10   28   50 o   8.8165   0.5854   0.8183   0.1022   0.7686   0.1525   0.8587   0.1377   8.5403   0.8930   9.0926   0.7571 -0.5522795 1.170730 
1 1 1   10   28   51 o   5.6255   0.8938   0.3709   0.0985   0.3136   0.1414   0.4249   0.1373   5.1339   1.3565   6.1171   1.1642 -0.9832211 1.787615 
1 1 1   10   28   52 o   5.9617   0.7703   0.4029   0.0896   0.4510   0.1276   0.3561   0.1259   6.4052   0.9958   5.5182   1.1756 0.8869901 1.540623 
1 1 1   10   28   53 o   2.9621   0.8477   0.0527   0.0839  -0.0369   0.1203   0.1380   0.1172   2.4362   1.1103   3.4880   1.2812 -1.051799 1.695317 
1 1 1   10   28   54 o   8.5521   0.4205   0.7615   0.0713   0.6392   0.0982   0.8984   0.1039   7.8048   0.6289   9.2994   0.5585 -1.494657 0.8410766 
1 1 1   10   28   55 o   3.0249   0.8059   0.0908   0.0673   0.0630   0.0941   0.1199   0.0963   2.7771   1.1137   3.2727   1.1651 -0.4956470 1.611748 
1 1 1   10   28   56 o   4.6125   0.7349   0.2809   0.0696   0.1226   0.1171   0.3672   0.0865   3.3610   1.2713   5.8641   0.7377 -2.503028 1.469828 
1 1 1   10   28   57 o   4.9110   0.5453   0.2728   0.0495   0.3144   0.0646   0.2135   0.0771   5.4901   0.5887   4.3318   0.9182 1.158275 1.090698 
1 1 1   10   28   58 o   4.7394   0.4919   0.2397   0.0458   0.2483   0.0604   0.2281   0.0704   4.8674   0.6201   4.6113   0.7639 0.2560945 0.9838958 
1 1 1   10   28   59 o   2.6079   0.6923   0.0605   0.0516   0.0961   0.0688   0.0145   0.0782   2.9497   0.9886   2.2661   0.9695 0.6836448 1.384693 
1 1 1   10   28   60 f   3.3466   0.6110   0.1260   0.0415   0.1504   0.0602   0.1040   0.0572   3.6561   0.8406   3.0371   0.8868 0.6190221 1.221906 
1 1 1   10   28   61 o   2.8950   0.7434   0.0864   0.0561   0.0682   0.0792   0.1049   0.0796   2.7125   1.0395   3.0775   1.0630 -0.3650177 1.486730 
1 1 1   10   28   62 o   1.9320   0.6223  -0.0328   0.0532  -0.0454   0.0748  -0.0199   0.0757   1.8548   0.8569   2.0092   0.9026 -0.1543943 1.244602 
1 1 1   10   29    0 o   7.5509   3.3384   0.4160   1.4243   0.4160   1.4243   0.4160   1.4243   7.5509   4.7213   7.5509   4.7213 0.000000 0.000000 
1 1 1   10   29    1 o   57.850   1.1025   33.554   1.2742   33.301   1.7580   33.835   1.8494   57.624   1.5254   58.076   1.5922 -0.4526558 2.204983 
1 1 1   10   29    2 o   79.378   1.0725   63.777   1.6078   65.027   1.9827   61.375   2.7478   80.564   1.2305   78.192   1.7571 2.371422 2.145096 
1 1 1   10   29    3 o   72.479   0.8052   52.504   1.1636   51.249   1.5769   54.005   1.7241   71.534   1.1022   73.424   1.1741 -1.890633 1.610383 
1 1 1   10   29    4 o   26.709   1.4870   7.1424   0.7926   6.6806   1.0786   7.6845   1.1685   25.775   2.0924   27.643   2.1135 -1.867329 2.974058 
1 1 1   10   29    5 o  104.893   0.8104  110.175   1.6977  109.522   2.3372  110.905   2.4701  104.568   1.1176  105.218   1.1738 -0.6496429 1.620720 
1 1 1   10   29    6 o   22.494   1.6999   5.0837   0.7634   4.8524   1.0433   5.3503   1.1201   21.947   2.3770   23.041   2.4307 -1.094557 3.399720 
1 1 1   10   29    7 o   11.982   2.6363   1.4581   0.6985   1.5000   0.9758   1.4141   1.0002   12.105   3.6937   11.859   3.7624 0.2455721 5.272508 
1 1 1   10   29    8 o   36.187   1.0570   13.140   0.7647   13.338   1.0715   12.935   1.0916   36.466   1.4692   35.908   1.5200 0.5582466 2.113989 
1 1 1   10   29    9 f   52.324   0.8154   27.428   0.8532   27.643   1.2131   27.218   1.2003   52.526   1.1547   52.121   1.1515 0.4055481 1.630733 
1 1 1   10   29   10 o   65.752   0.7263   43.309   0.9549   43.829   1.3425   42.777   1.3585   66.153   1.0147   65.351   1.0394 0.8016968 1.452550 
1 1 1   10   29   11 o   43.701   0.8752   19.143   0.7649   19.214   1.0788   19.072   1.0848   43.782   1.2320   43.619   1.2435 0.1635361 1.750446 
1 1 1   10   29   12 o   64.186   0.7257   41.271   0.9315   41.460   1.3118   41.078   1.3230   64.335   1.0195   64.037   1.0330 0.2982788 1.451321 
1 1 1   10   29   13 o   20.281   1.6182   4.1449   0.6559   3.9400   0.9130   4.3634   0.9430   19.762   2.3099   20.800   2.2668 -1.038101 3.236368 
1 1 1   10   29   14 o   82.128   0.6739   67.548   1.1069   67.042   1.5530   68.071   1.5781   81.816   0.9491   82.441   0.9571 -0.6246567 1.347891 
1 1 1   10   29   15 o   63.534   0.6848   40.434   0.8701   40.658   1.2257   40.207   1.2354   63.711   0.9619   63.356   0.9750 0.3555450 1.369601 
1 1 1   10   29   16 o   41.188   0.8456   16.998   0.6962   16.262   0.9721   17.774   0.9976   40.272   1.2070   42.104   1.1847 -1.832867 1.691242 
1 1 1   10   29   17 o   40.964   0.8344   16.833   0.6833   17.120   0.9568   16.535   0.9760   41.321   1.1578   40.606   1.2018 0.7153358 1.668791 
1 1 1   10   29   18 o   74.247   0.6589   55.229   0.9781   55.289   1.3668   55.166   1.4002   74.290   0.9199   74.204   0.9435 0.8605957E-01 1.317754 
1 1 1   10   29   19 o   34.346   0.9267   11.872   0.6346   10.841   0.9004   12.889   0.8945   32.855   1.3702   35.837   1.2480 -2.982185 1.853354 
1 1 1   10   29   20 o   40.627   0.8030   16.562   0.6521   16.440   0.9367   16.677   0.9084   40.479   1.1570   40.774   1.1139 -0.2955208 1.606074 
1 1 1   10   29   21 o   19.335   1.3994   3.7868   0.5392   4.1557   0.7626   3.4180   0.7624   20.289   1.8793   18.381   2.0740 1.907858 2.798767 
1 1 1   10   29   22 o   20.719   1.2894   4.3324   0.5341   4.1783   0.7482   4.4926   0.7628   20.342   1.8389   21.097   1.8079 -0.7545681 2.578825 
1 1 1   10   29   23 o   82.561   0.6534   68.343   1.0686   68.373   1.4172   68.304   1.6268   82.596   0.8579   82.525   0.9856 0.7086182E-01 1.306712 
1 1 1   10   29   24 o   25.342   1.0097   6.4599   0.5108   5.9349   0.7123   7.0159   0.7330   24.278   1.4669   26.407   1.3879 -2.128233 2.019372 
1 1 1   10   29   25 o   42.371   0.6709   18.010   0.5685   18.042   0.7977   17.977   0.8103   42.410   0.9404   42.331   0.9571 0.7918167E-01 1.341847 
1 1 1   10   29   26 f   19.838   1.1536   3.9772   0.4576   4.0177   0.6527   3.9381   0.6419   19.936   1.6369   19.739   1.6259 0.1969852 2.307138 
1 1 1   10   29   27 o   29.409   0.7816   8.6870   0.4594   9.1244   0.6618   8.2804   0.6382   30.123   1.0986   28.694   1.1120 1.428835 1.563110 
1 1 1   10   29   28 o   28.207   0.7724   8.0055   0.4355   7.6932   0.6145   8.3208   0.6174   27.651   1.1112   28.763   1.0732 -1.111639 1.544862 
1 1 1   10   29   29 o   45.078   0.5589   20.382   0.5038   20.749   0.7217   20.033   0.7037   45.473   0.7935   44.683   0.7874 0.7899399 1.117882 
1 1 1   10   29   30 f   35.664   0.5993   12.772   0.4271   12.842   0.6183   12.709   0.5906   35.753   0.8647   35.575   0.8301 0.1781311 1.198658 
1 1 1   10   29   31 o   21.998   0.8216   4.8852   0.3613   4.8692   0.5181   4.9004   0.5042   21.960   1.1797   22.036   1.1440 -0.7652092E-01 1.643278 
1 1 1   10   29   32 o   35.827   0.5568   12.897   0.3989   12.734   0.5626   13.062   0.5658   35.599   0.7902   36.055   0.7846 -0.4563446 1.113593 
1 1 1   10   29   33 f   16.201   0.9811   2.6689   0.3177   2.5872   0.4511   2.7494   0.4476   15.950   1.4141   16.452   1.3604 -0.5028505 1.962258 
1 1 1   10   29   34 o   37.675   0.5008   14.261   0.3773   13.877   0.5315   14.652   0.5356   37.162   0.7151   38.189   0.7013 -1.027313 1.001576 
1 1 1   10   29   35 o   18.351   0.7760   3.4232   0.2837   3.2284   0.4115   3.5997   0.3917   17.839   1.1534   18.862   1.0384 -1.023533 1.551963 
1 1 1   10   29   36 o   11.411   1.1780   1.3277   0.2667   1.5775   0.4047   1.1361   0.3545   12.351   1.6384   10.470   1.6932 1.881513 2.356071 
1 1 1   10   29   37 o   8.8517   1.4485   0.8808   0.2528   0.6759   0.3796   1.0442   0.3390   7.8379   2.2832   9.8655   1.7833 -2.027595 2.897054 
1 1 1   10   29   38 o   14.808   1.0073   2.2357   0.2711   2.3265   0.5050   2.1990   0.3213   14.923   1.6919   14.692   1.0935 0.2306499 2.014504 
1 1 1   10   29   39 o   23.715   0.5376   5.6627   0.2541   5.9073   0.3782   5.4615   0.3431   24.173   0.7823   23.257   0.7376 0.9159813 1.075181 
1 1 1   10   29   40 o   15.033   0.7642   2.2854   0.2278   2.5167   0.3513   2.1176   0.2992   15.668   1.1210   14.398   1.0389 1.270935 1.528386 
1 1 1   10   29   41 o   6.6491   1.6749   0.4566   0.2606   0.4535   0.3044   0.4653   0.5043   6.4263   2.0793   6.8719   2.6265 -0.4456677 3.349882 
1 1 1   10   29   42 o   15.112   0.5777   2.3257   0.1739   2.3444   0.2578   2.3100   0.2356   15.155   0.8506   15.068   0.7818 0.8766556E-01 1.155319 
1 1 1   10   29   43 o   11.220   0.7341   1.3041   0.1646   1.2353   0.2323   1.3735   0.2332   10.913   1.0643   11.527   1.0115 -0.6141348 1.468225 
1 1 1   10   29   44 f   6.5813   1.1125   0.4915   0.1446   0.4587   0.2076   0.5225   0.2014   6.3420   1.6285   6.8206   1.5161 -0.4786253 2.224969 
1 1 1   10   29   45 o   12.339   0.6102   1.5710   0.1502   1.4124   0.2083   1.7425   0.2166   11.679   0.8919   13.000   0.8332 -1.321674 1.220498 
1 1 1   10   29   46 o   5.7123   1.1248   0.3714   0.1497   0.1367   0.2121   0.6044   0.2113   4.1644   1.6711   7.2602   1.5059 -3.095857 2.249542 
1 1 1   10   29   47 o   5.7230   1.1827   0.3934   0.1443   0.3547   0.2031   0.4328   0.2050   5.4432   1.6902   6.0029   1.6548 -0.5596948 2.365416 
1 1 1   10   29   48 o   10.874   0.5455   1.2272   0.1169   1.2361   0.1814   1.2208   0.1529   10.873   0.8344   10.874   0.7028 -0.1791000E-02 1.090947 
1 1 1   10   29   49 f   3.5078   1.0028   0.0938   0.1096   0.1264   0.1556   0.0618   0.1543   3.7009   1.4486   3.3148   1.3872 0.3861063 2.005692 
1 1 1   10   29   50 o   3.2686   0.9434   0.0745   0.1005   0.0098   0.1470   0.1312   0.1376   2.9468   1.2952   3.5904   1.3721 -0.6436729 1.886830 
1 1 1   10   29   51 o   3.4011   0.9141   0.1135   0.0872   0.1758   0.1312   0.0640   0.1168   3.8367   1.3604   2.9654   1.2215 0.8713377 1.828298 
1 1 1   10   29   52 o   3.5577   0.8798   0.1466   0.0790   0.1019   0.1131   0.1894   0.1105   3.1847   1.2374   3.9307   1.2512 -0.7459979 1.759684 
1 1 1   10   29   53 o   3.5569   0.8440   0.1492   0.0709   0.1392   0.0993   0.1596   0.1013   3.4588   1.1876   3.6550   1.1997 -0.1962159 1.688095 
1 1 1   10   29   54 o   2.4540   0.7424   0.0188   0.0654   0.0410   0.0912  -0.0046   0.0937   2.5891   1.0739   2.3190   1.0253 0.2701428 1.484714 
1 1 1   10   29   55 o   3.3459   0.7575   0.1260   0.0589   0.0852   0.0811   0.1715   0.0857   2.8858   1.0649   3.8059   1.0774 -0.9200902 1.514908 
1 1 1   10   29   56 o   2.6168   0.7286   0.0339   0.0597   0.1162   0.0916  -0.0268   0.0787   3.2242   1.1377   2.0093   0.9105 1.214825 1.457194 
1 1 1   10   29   57 o   2.2072   0.6568   0.0077   0.0520  -0.0406   0.0738   0.0552   0.0733   1.8664   0.8579   2.5480   0.9947 -0.6816548 1.313586 
1 1 1   10   29   58 o   4.0576   0.5850   0.1839   0.0459   0.1792   0.0655   0.1885   0.0643   3.9957   0.8453   4.1196   0.8090 -0.1238179 1.170048 
1 1 1   10   29   59 o   3.2672   0.5886   0.1202   0.0405   0.1696   0.0575   0.0715   0.0570   3.9253   0.7590   2.6090   0.8997 1.316318 1.177101 
1 1 1   10   29   60 o   2.6007   0.5872   0.0710   0.0351   0.0506   0.0475   0.0955   0.0520   2.2810   0.8175   2.9204   0.8431 -0.6393783 1.174365 
1 1 1   10   29   61 o   2.7437   0.5969   0.0842   0.0381   0.1118   0.0498   0.0455   0.0590   3.1636   0.7893   2.3239   0.8956 0.8396595 1.193754 
1 1 1   10   30    0 o   25.794   1.3222   6.7770   0.9545   6.7770   0.9545   6.7770   0.9545   25.794   1.8699   25.794   1.8699 0.000000 0.000000 
1 1 1   10   30    1 o   35.320   1.1201   12.616   0.7689   12.921   0.9847   12.141   1.2309   35.889   1.3719   34.752   1.7710 1.136433 2.240219 
1 1 1   10   30    2 o   57.341   0.7524   32.950   0.8624   33.149   1.2008   32.738   1.2393   57.522   1.0437   57.160   1.0840 0.3619652 1.504826 
1 1 1   10   30    3 o   44.581   1.0392   19.840   0.9165   19.250   1.2023   20.658   1.4161   43.805   1.3723   45.358   1.5610 -1.552380 2.078462 
1 1 1   10   30    4 o   67.564   0.8464   45.646   1.1349   46.665   1.7230   44.865   1.5084   68.219   1.2628   66.909   1.1272 1.310440 1.692720 
1 1 1   10   30    5 o   50.588   0.9018   25.650   0.9121   25.180   1.2695   26.151   1.3113   50.111   1.2667   51.065   1.2839 -0.9542274 1.803617 
1 1 1   10   30    6 o   86.676   0.7688   75.268   1.3325   76.418   1.9002   74.156   1.8692   87.327   1.0880   86.025   1.0864 1.302032 1.537533 
1 1 1   10   30    7 o   56.133   0.8127   31.589   0.9121   31.925   1.2793   31.243   1.3007   56.438   1.1334   55.828   1.1649 0.6095543 1.625336 
1 1 1   10   30    8 f   56.679   0.7917   32.211   0.8965   32.514   1.2431   31.883   1.2942   56.960   1.0912   56.398   1.1474 0.5621071 1.583387 
1 1 1   10   30    9 o   53.214   0.8058   28.374   0.8559   28.205   1.1728   28.567   1.2519   53.048   1.1054   53.380   1.1726 -0.3315811 1.611534 
1 1 1   10   30   10 o   8.6835   2.4298   0.3982   0.6396   0.7118   0.8776   0.0430   0.9341   9.4203   3.4978   7.9467   3.3735 1.473613 4.859514 
1 1 1   10   30   11 o   48.372   0.7911   23.400   0.7644   22.029   1.0526   24.930   1.1118   46.876   1.1227   49.867   1.1148 -2.991241 1.582162 
1 1 1   10   30   12 o   40.642   0.8417   16.564   0.6840   16.086   0.9605   17.055   0.9742   40.046   1.1993   41.237   1.1812 -1.190971 1.683339 
1 1 1   10   30   13 o   54.090   0.7046   29.320   0.7622   29.562   1.0849   29.085   1.0710   54.310   0.9988   53.871   0.9941 0.4391861 1.409162 
1 1 1   10   30   14 o   8.9191   2.3456   0.6386   0.5583   0.6432   0.7758   0.6336   0.8041   8.8905   3.2911   8.9477   3.3430 -0.5720234E-01 4.691199 
1 1 1   10   30   15 o   58.984   0.6609   34.870   0.7796   35.021   1.0974   34.716   1.1077   59.114   0.9282   58.854   0.9410 0.2599525 1.321782 
1 1 1   10   30   16 o   43.820   0.7408   19.261   0.6492   19.511   0.9161   19.008   0.9201   44.107   1.0385   43.533   1.0568 0.5737495 1.481601 
1 1 1   10   30   17 o   52.971   0.6614   28.131   0.7006   28.798   0.9921   27.468   0.9895   53.599   0.9255   52.344   0.9452 1.254242 1.322830 
1 1 1   10   30   18 o   24.636   1.0841   6.1051   0.5338   5.7842   0.7429   6.4475   0.7674   23.966   1.5499   25.307   1.5162 -1.340700 2.168257 
1 1 1   10   30   19 o   39.463   0.7819   15.615   0.6151   15.822   0.9105   15.442   0.8343   39.697   1.1468   39.229   1.0633 0.4675446 1.563878 
1 1 1   10   30   20 o   19.180   1.3123   3.7143   0.5026   4.0165   0.7243   3.4335   0.6981   19.936   1.8165   18.424   1.8945 1.511909 2.624684 
1 1 1   10   30   21 o   41.464   0.6939   17.249   0.5753   16.838   0.8102   17.667   0.8171   40.965   0.9889   41.963   0.9736 -0.9987411 1.387749 
1 1 1   10   30   22 o   43.306   0.6718   18.819   0.5816   18.784   0.8107   18.857   0.8348   43.267   0.9369   43.346   0.9629 -0.7956314E-01 1.343501 
1 1 1   10   30   23 o   30.406   0.8268   9.3129   0.5018   9.5296   0.6931   9.0743   0.7274   30.784   1.1257   30.027   1.2112 0.7576065 1.653564 
1 1 1   10   30   24 o   29.854   0.7810   8.9607   0.4662   8.7245   0.6516   9.2084   0.6674   29.451   1.1063   30.257   1.1028 -0.8062115 1.562090 
1 1 1   10   30   25 o   6.8765   1.9236   0.2781   0.3946   0.3993   0.5684   0.1652   0.5484   7.2973   2.7885   6.4557   2.6506 0.8415914 3.847255 
1 1 1   10   30   26 o   37.615   0.6153   14.209   0.4629   14.240   0.6535   14.178   0.6558   37.657   0.8677   37.574   0.8727 0.8296204E-01 1.230644 
1 1 1   10   30   27 o   18.712   0.9988   3.5442   0.3737   3.6253   0.5338   3.4662   0.5235   18.923   1.4104   18.502   1.4146 0.4206009 1.997590 
1 1 1   10   30   28 o   34.336   0.5961   11.849   0.4093   11.640   0.5779   12.059   0.5798   34.032   0.8491   34.640   0.8369 -0.6085815 1.192187 
1 1 1   10   30   29 o   15.793   1.0736   2.5383   0.3391   2.5301   0.4774   2.5467   0.4818   15.768   1.5137   15.818   1.5229 -0.5005169E-01 2.147249 
1 1 1   10   30   30 o   7.4937   1.7670   0.5685   0.3106   0.5306   0.4455   0.6044   0.4334   7.3369   2.5161   7.6506   2.4815 -0.3137255 3.533959 
1 1 1   10   30   31 o   15.849   0.9634   2.5580   0.3048   2.7263   0.4303   2.3885   0.4319   16.382   1.3133   15.315   1.4099 1.066600 1.926770 
1 1 1   10   30   32 o   12.286   1.2863   1.6415   0.2935   1.1363   0.4264   2.0964   0.4047   10.241   2.1505   14.331   1.4119 -4.090498 2.572585 
1 1 1   10   30   33 o   19.027   0.7626   3.6797   0.2887   3.5756   0.4273   3.7670   0.3915   18.763   1.1386   19.290   1.0148 -0.5261517 1.525207 
1 1 1   10   30   34 o   8.4059   1.5510   0.7846   0.2639   0.7093   0.3941   0.8457   0.3552   8.0258   2.3229   8.7860   2.0559 -0.7601871 3.101991 
1 1 1   10   30   35 o   7.5366   1.6192   0.6235   0.2705   0.4797   0.3975   0.7476   0.3691   6.8612   2.3745   8.2119   2.2019 -1.350656 3.238360 
1 1 1   10   30   36 o   21.326   0.6359   4.6005   0.2694   4.6785   0.4064   4.5393   0.3599   21.472   0.9463   21.180   0.8497 0.2919750 1.271805 
1 1 1   10   30   37 o   7.1334   1.6628   0.5709   0.2746   0.3361   0.5105   0.6664   0.3257   6.5442   2.6051   7.7225   2.0670 -1.178297 3.325566 
1 1 1   10   30   38 o   16.893   0.6053   2.8867   0.2039   3.2060   0.2975   2.6038   0.2801   17.777   0.8368   16.010   0.8747 1.767151 1.210523 
1 1 1   10   30   39 o   7.0563   1.3013   0.5582   0.1866   0.6328   0.2657   0.4855   0.2621   7.5269   1.7887   6.5857   1.8904 0.9411979 2.602536 
1 1 1   10   30   40 o   5.7178   1.4594   0.2860   0.2047   0.1785   0.2476   0.5179   0.3638   4.7006   1.8301   6.7350   2.2738 -2.034373 2.918853 
1 1 1   10   30   41 o   8.8635   1.0546   0.8360   0.1749   0.9214   0.2965   0.7904   0.2166   9.0600   1.6993   8.6670   1.2496 0.3929138 2.109259 
1 1 1   10   30   42 o   3.8626   1.1375   0.0527   0.1496  -0.0426   0.2120   0.1474   0.2112   3.4348   1.5275   4.2903   1.6858 -0.8555045 2.274938 
1 1 1   10   30   43 o   6.1100   1.0819   0.4223   0.1407   0.6417   0.2038   0.2227   0.1944   7.5923   1.3944   4.6277   1.6545 2.964593 2.163736 
1 1 1   10   30   44 o   5.1474   1.1717   0.3057   0.1399   0.3683   0.1906   0.2328   0.2059   5.6097   1.6129   4.6851   1.7000 0.9246845 2.343352 
1 1 1   10   30   45 o   17.533   0.3598   3.1052   0.1252   3.2386   0.1908   3.0044   0.1659   17.848   0.5345   17.217   0.4818 0.6311359 0.7195588 
1 1 1   10   30   46 o   2.5634   0.8527  -0.1346   0.1121  -0.1151   0.1627  -0.1523   0.1547   2.6617   1.2427   2.4651   1.1679 0.1966109 1.705403 
1 1 1   10   30   47 o   2.9578   0.9147   0.0031   0.1034  -0.0257   0.1506   0.0287   0.1423   2.8640   1.2802   3.0517   1.3068 -0.1876383 1.829375 
1 1 1   10   30   48 o   7.7445   0.6623   0.6472   0.1024   0.6012   0.1427   0.6959   0.1471   7.4482   0.9582   8.0408   0.9144 -0.5926075 1.324515 
1 1 1   10   30   49 o   3.3488   0.9675   0.0921   0.1040   0.1375   0.1476   0.0473   0.1466   3.6144   1.4118   3.0833   1.3234 0.5311472 1.935036 
1 1 1   10   30   50 o   3.1489   0.9301   0.0749   0.0984   0.0956   0.1360   0.0522   0.1425   3.2537   1.3251   3.0440   1.3057 0.2096286 1.860295 
1 1 1   10   30   51 o   6.3612   0.6739   0.4508   0.0824   0.5609   0.1215   0.3571   0.1121   7.1751   0.8468   5.5473   1.0487 1.627810 1.347868 
1 1 1   10   30   52 o   2.2615   0.7379  -0.0541   0.0782  -0.0777   0.1109  -0.0308   0.1102   2.1644   1.0146   2.3586   1.0717 -0.1942101 1.475789 
1 1 1   10   30   53 o   3.0229   0.8035   0.0934   0.0659   0.0942   0.0910   0.0926   0.0955   3.0196   1.1255   3.0263   1.1470 -0.6678820E-02 1.606965 
1 1 1   10   30   54 o   5.0753   0.5728   0.2814   0.0566   0.2489   0.0788   0.3160   0.0812   4.7151   0.8684   5.4355   0.7472 -0.7203941 1.145668 
1 1 1   10   30   55 o   2.0981   0.6585  -0.0111   0.0553  -0.0248   0.0787   0.0023   0.0776   2.0210   0.9135   2.1751   0.9486 -0.1540644 1.316985 
1 1 1   10   30   56 o   4.5519   0.5276   0.2233   0.0463   0.1788   0.0633   0.2744   0.0679   4.0043   0.8190   5.0995   0.6655 -1.095194 1.055283 
1 1 1   10   30   57 o   1.9521   0.6186  -0.0188   0.0495  -0.0066   0.0749  -0.0282   0.0660   2.0833   0.9195   1.8210   0.8279 0.2622951 1.237232 
1 1 1   10   30   58 o   2.5673   0.6538   0.0660   0.0431   0.0744   0.0604   0.0572   0.0615   2.6610   0.9248   2.4735   0.9243 0.1874850 1.307514 
1 1 1   10   30   59 o   2.8914   0.5961   0.0922   0.0372   0.1164   0.0539   0.0703   0.0513   3.2164   0.8322   2.5663   0.8537 0.6501362 1.192162 
1 1 1   10   31    0 f   57.358   0.8554   32.999   1.3863   32.999   1.3863   32.999   1.3863   57.358   1.2097   57.358   1.2097 0.000000 0.000000 
1 1 1   10   31    1 o   44.203   0.7898   19.599   0.6981   19.937   0.9847   19.258   0.9898   44.588   1.1042   43.819   1.1295 0.7690964 1.579543 
1 1 1   10   31    2 o   94.313   0.6744   89.126   1.2719   88.463   1.7788   89.820   1.8193   93.956   0.9466   94.671   0.9609 -0.7150726 1.348830 
1 1 1   10   31    3 o   38.641   0.9600   15.002   0.7408   15.102   1.0221   14.891   1.0753   38.781   1.3178   38.500   1.3965 0.2808723 1.920054 
1 1 1   10   31    4 o   36.912   0.9163   13.704   0.6744   14.027   0.9250   13.337   0.9853   37.384   1.2372   36.440   1.3520 0.9443359 1.832616 
1 1 1   10   31    5 o   69.222   0.6578   47.987   0.9104   46.906   1.2660   49.145   1.3101   68.416   0.9253   70.028   0.9354 -1.611992 1.315692 
1 1 1   10   31    6 o   35.973   0.8906   12.998   0.6404   13.383   0.9028   12.607   0.9087   36.513   1.2363   35.433   1.2822 1.079407 1.781154 
1 1 1   10   31    7 o   63.710   0.6563   40.678   0.8363   40.461   1.1747   40.900   1.1907   63.539   0.9244   63.882   0.9320 -0.3429527 1.312679 
1 1 1   10   31    8 o   30.861   1.1373   9.5833   0.7017   9.2569   0.9793   9.9276   1.0059   30.321   1.6149   31.402   1.6017 -1.081074 2.274511 
1 1 1   10   31    9 o   20.583   1.6163   4.2931   0.6646   4.0187   0.9263   4.5843   0.9542   19.900   2.3273   21.265   2.2436 -1.365238 3.232634 
1 1 1   10   31   10 o   10.349   2.5310   1.0112   0.6401   0.8833   0.8929   1.1464   0.9182   9.9165   3.5460   10.782   3.6125 -0.8654976 5.062032 
1 1 1   10   31   11 o   18.579   1.7371   3.5124   0.6453   3.5431   0.9051   3.4808   0.9203   18.665   2.4246   18.492   2.4884 0.1730652 3.474294 
1 1 1   10   31   12 o   77.413   0.6783   60.091   1.0502   60.488   1.4847   59.694   1.4857   77.669   0.9558   77.157   0.9628 0.5126419 1.356674 
1 1 1   10   31   13 o   56.604   0.6942   32.127   0.7844   32.027   1.0763   32.241   1.1456   56.514   0.9523   56.694   1.0103 -0.1792755 1.388360 
1 1 1   10   31   14 o   15.870   1.6774   2.5495   0.5308   2.3079   0.7238   2.8308   0.7809   15.056   2.4035   16.683   2.3406 -1.626328 3.354860 
1 1 1   10   31   15 o   28.947   0.9701   8.4299   0.5602   8.4206   0.7652   8.4407   0.8223   28.936   1.3223   28.958   1.4198 -0.2192879E-01 1.940226 
1 1 1   10   31   16 o   13.603   1.8601   1.9445   0.4936   2.1358   0.6796   1.7310   0.7181   14.476   2.3473   12.731   2.8862 1.744761 3.720235 
1 1 1   10   31   17 o   42.593   0.6756   18.193   0.5752   18.557   0.8295   17.855   0.7985   43.002   0.9644   42.183   0.9464 0.8192101 1.351247 
1 1 1   10   31   18 o   10.732   2.0086   1.2367   0.4447   0.9446   0.6360   1.5159   0.6219   9.5540   2.9956   11.910   2.6765 -2.355596 4.017108 
1 1 1   10   31   19 o   25.295   0.9435   6.4462   0.4770   6.5568   0.6893   6.3446   0.6608   25.500   1.3516   25.090   1.3168 0.4106369 1.887032 
1 1 1   10   31   20 o   31.775   0.7631   10.137   0.4844   10.508   0.7055   9.8060   0.6663   32.322   1.0913   31.228   1.0668 1.094078 1.526109 
1 1 1   10   31   21 o   24.260   0.8866   5.9357   0.4296   6.3478   0.6108   5.5326   0.6042   25.099   1.2168   23.421   1.2898 1.677944 1.773219 
1 1 1   10   31   22 o   9.0141   1.9491   0.8486   0.3928   1.0659   0.5466   0.6166   0.5649   9.9558   2.6840   8.0723   2.8270 1.883463 3.898165 
1 1 1   10   31   23 o   28.908   0.7455   8.4246   0.4302   8.6422   0.5952   8.1866   0.6225   29.306   1.0156   28.510   1.0917 0.7967606 1.491027 
1 1 1   10   31   24 o   14.271   1.2758   2.0806   0.3641   2.0957   0.5211   2.0663   0.5088   14.319   1.8196   14.223   1.7888 0.9585285E-01 2.551629 
1 1 1   10   31   25 o   7.4708   1.7783   0.4909   0.3415   0.8781   0.4864   0.1144   0.4796   9.0267   2.5700   5.9150   2.4586 3.111655 3.556639 
1 1 1   10   31   26 o   5.4351   1.6532  -0.0203   0.3278  -0.1373   0.4615   0.0988   0.4656   5.0880   2.2591   5.7821   2.4142 -0.6941195 3.306326 
1 1 1   10   31   27 o   5.7660   1.6869   0.1225   0.3177   0.1609   0.4549   0.0859   0.4439   5.9178   2.4193   5.6143   2.3514 0.3035369 3.373762 
1 1 1   10   31   28 o   9.4695   1.6780   0.9660   0.3177   1.1605   0.4738   0.8070   0.4283   10.321   2.3475   8.6180   2.3983 1.702973 3.355958 
1 1 1   10   31   29 o   25.807   0.6507   6.7246   0.3344   6.6585   0.4956   6.7798   0.4530   25.679   0.9650   25.935   0.8733 -0.2553883 1.301485 
1 1 1   10   31   30 o   7.2846   1.6786   0.5575   0.2806   0.5395   0.4075   0.5736   0.3869   7.2182   2.4067   7.3511   2.3407 -0.1329403 3.357197 
1 1 1   10   31   31 o   29.011   0.5822   8.4950   0.3361   8.4634   0.5001   8.5210   0.4540   28.949   0.8638   29.073   0.7807 -0.1244144 1.164355 
1 1 1   10   31   32 o   13.556   1.0229   1.8916   0.2772   1.9516   0.3982   1.8351   0.3862   13.765   1.4464   13.347   1.4468 0.4172707 2.045798 
1 1 1   10   31   33 o   11.319   1.1502   1.3430   0.2584   1.2468   0.3802   1.4255   0.3522   10.906   1.7431   11.732   1.5011 -0.8254786 2.300400 
1 1 1   10   31   34 f   5.4515   1.4425   0.2085   0.2267   0.4442   0.3263  -0.0115   0.3153   6.4824   2.1537   4.4205   1.9197 2.061869 2.885076 
1 1 1   10   31   35 o   7.5586   1.3262   0.6282   0.2004   0.7509   0.2938   0.5214   0.2741   8.2529   1.8286   6.8643   1.9213 1.388594 2.652422 
1 1 1   10   31   36 o   10.159   1.0203   1.0856   0.2043   1.0412   0.3124   1.1187   0.2701   9.9342   1.5725   10.383   1.3007 -0.4489717 2.040699 
1 1 1   10   31   37 o   6.1191   1.3279   0.4149   0.1830   0.2973   0.2647   0.5225   0.2532   5.4284   1.9319   6.8097   1.8225 -1.381325 2.655891 
1 1 1   10   31   38 o   4.1533   1.2355   0.0604   0.1751   0.1038   0.2496   0.0185   0.2456   4.3464   1.7870   3.9601   1.7067 0.3863170 2.471045 
1 1 1   10   31   39 o   9.4808   1.0843   0.9914   0.1892   1.0115   0.2349   0.9542   0.3190   9.8158   1.1968   9.1457   1.8083 0.6701050 2.168502 
1 1 1   10   31   40 f   9.5750   0.8065   0.9757   0.1511   0.7523   0.2134   1.2003   0.2139   8.4059   1.2691   10.744   0.9955 -2.338155 1.612962 
1 1 1   10   31   41 o   4.7612   1.1925   0.2418   0.1420   0.2300   0.2115   0.2515   0.1917   4.7185   1.7218   4.8039   1.6503 -0.8530092E-01 2.384997 
1 1 1   10   31   42 o   11.040   0.6100   1.2657   0.1346   1.2860   0.1937   1.2468   0.1873   11.122   0.8707   10.958   0.8545 0.1634388 1.219937 
1 1 1   10   31   43 o   6.3272   0.9819   0.4585   0.1212   0.5403   0.1748   0.3828   0.1682   6.9240   1.3101   5.7304   1.4628 1.193617 1.963753 
1 1 1   10   31   44 o   4.7100   1.0771   0.2585   0.1159   0.2736   0.1610   0.2422   0.1670   4.8295   1.5056   4.5904   1.5407 0.2391777 2.154215 
1 1 1   10   31   45 o   7.8074   0.6686   0.6526   0.1040   0.6082   0.1498   0.6940   0.1445   7.5233   0.9954   8.0915   0.8930 -0.5682378 1.337269 
1 1 1   10   31   46 f   4.6337   0.8881   0.2506   0.0952   0.0927   0.1354   0.4052   0.1340   3.3325   1.3362   5.9349   1.1704 -2.602453 1.776296 
1 1 1   10   31   47 o   3.4506   0.9204   0.1238   0.0880   0.0879   0.1249   0.1591   0.1240   3.1880   1.2812   3.7131   1.3219 -0.5250852 1.840888 
1 1 1   10   31   48 o   9.4533   0.4242   0.9343   0.0801   0.9118   0.1146   0.9559   0.1121   9.3322   0.6138   9.5743   0.5856 -0.2421103 0.8483975 
1 1 1   10   31   49 o   3.8221   0.8713   0.1773   0.0759   0.1634   0.1070   0.1913   0.1077   3.6901   1.2331   3.9541   1.2313 -0.2640758 1.742575 
1 1 1   10   31   50 o   2.5250   0.7744   0.0078   0.0742   0.0514   0.1037  -0.0380   0.1063   2.7659   1.1460   2.2842   1.0417 0.4817946 1.548707 
1 1 1   10   31   51 o   4.3931   0.7667   0.2274   0.0671   0.1970   0.0920   0.2620   0.0981   4.0638   1.1039   4.7224   1.0644 -0.6586423 1.533462 
1 1 1   10   31   52 o   2.3781   0.7433  -0.0243   0.0720  -0.0872   0.0977   0.0506   0.1066   1.9735   0.9319   2.7827   1.1581 -0.8091631 1.486503 
1 1 1   10   31   53 o   2.0893   0.6806  -0.0721   0.0671   0.0110   0.1009  -0.1380   0.0899   2.4838   1.0824   1.6948   0.8254 0.7889115 1.361211 
1 1 1   10   31   54 o   2.9803   0.7811   0.0918   0.0619   0.0888   0.0892   0.0946   0.0859   2.9615   1.1122   2.9991   1.0970 -0.3761554E-01 1.562174 
1 1 1   10   31   55 o   2.6548   0.7112   0.0654   0.0524   0.0811   0.0729   0.0487   0.0753   2.8024   1.0120   2.5072   0.9997 0.2951365 1.422499 
1 1 1   10   31   56 o   6.3689   0.3568   0.4187   0.0454   0.4138   0.0657   0.4232   0.0628   6.3277   0.5188   6.4102   0.4900 -0.8245134E-01 0.7136317 
1 1 1   10   31   57 o   3.5007   0.6284   0.1408   0.0439   0.1281   0.0680   0.1498   0.0575   3.3382   0.9641   3.6631   0.8062 -0.3248844 1.256717 
1 1 1   10   31   58 o   1.8165   0.5687  -0.0102   0.0409  -0.0101   0.0567  -0.0102   0.0592   1.7974   0.7956   1.8356   0.8127 -0.3827727E-01 1.137335 
1 1 1   10   32    0 o   16.468   1.6825   2.8347   0.7570   2.8347   0.7570   2.8347   0.7570   16.468   2.3795   16.468   2.3795 0.000000 0.000000 
1 1 1   10   32    1 o   26.328   1.1548   6.9961   0.5991   6.9478   0.9288   7.0304   0.7839   26.231   1.7703   26.425   1.4833 -0.1936016 2.309605 
1 1 1   10   32    2 o   26.800   1.0149   7.2302   0.5438   7.3050   0.7608   7.1522   0.7776   26.944   1.4117   26.655   1.4586 0.2887802 2.029892 
1 1 1   10   32    3 o   43.583   0.7064   19.019   0.6151   18.289   0.8469   19.834   0.8947   42.700   0.9917   44.465   1.0061 -1.764805 1.412727 
1 1 1   10   32    4 o   22.458   1.2098   5.1188   0.5387   5.3458   0.7262   4.8409   0.8034   23.030   1.5767   21.886   1.8355 1.144791 2.419681 
1 1 1   10   32    5 o   20.807   1.2464   4.3716   0.5184   4.3467   0.7195   4.3984   0.7474   20.749   1.7339   20.865   1.7911 -0.1161785 2.492896 
1 1 1   10   32    6 o   22.056   1.1735   4.9085   0.5176   4.8311   0.7313   4.9862   0.7328   21.880   1.6711   22.231   1.6481 -0.3511581 2.347034 
1 1 1   10   32    7 o   45.768   0.6720   21.005   0.6150   20.746   0.8582   21.278   0.8816   45.480   0.9435   46.057   0.9571 -0.5776138 1.343987 
1 1 1   10   32    8 o   25.117   1.0120   6.3626   0.5070   6.9296   0.7192   5.8023   0.7148   26.239   1.3704   23.996   1.4895 2.243139 2.024038 
1 1 1   10   32    9 o   39.765   0.7061   15.856   0.5613   15.356   0.7808   16.391   0.8076   39.116   0.9980   40.413   0.9991 -1.296799 1.412187 
1 1 1   10   32   10 o   27.448   0.9248   7.5872   0.5074   7.7623   0.7113   7.4057   0.7240   27.774   1.2804   27.121   1.3348 0.6528416 1.849661 
1 1 1   10   32   11 o   16.271   1.4558   2.6960   0.4729   2.8670   0.6675   2.5236   0.6702   16.799   1.9868   15.743   2.1285 1.056172 2.911698 
1 1 1   10   32   12 o   67.403   0.6048   45.602   0.8146   44.876   1.1727   46.278   1.1323   66.880   0.8767   67.927   0.8335 -1.047356 1.209668 
1 1 1   10   32   13 o   13.276   2.0994   1.9032   0.5446   2.1208   0.7700   1.6854   0.7703   14.078   2.8341   12.473   3.0979 1.605318 4.198719 
1 1 1   10   32   14 o   8.7070   2.2542   0.6640   0.5138   0.7160   0.7118   0.6074   0.7423   8.8410   3.1656   8.5731   3.2101 0.2678652 4.508442 
1 1 1   10   32   15 o   55.748   0.6548   31.205   0.7300   30.870   1.0225   31.554   1.0427   55.444   0.9221   56.052   0.9301 -0.6085548 1.309682 
1 1 1   10   32   16 o   12.844   2.0730   1.7997   0.5200   1.9451   0.7052   1.6265   0.7699   13.473   2.7125   12.216   3.1356 1.257016 4.146001 
1 1 1   10   32   17 o   20.273   1.1010   4.1957   0.4430   3.7312   0.6407   4.6209   0.6130   19.170   1.6712   21.376   1.4339 -2.206026 2.202031 
1 1 1   10   32   18 o   29.561   0.7873   8.8045   0.4648   8.8507   0.6416   8.7534   0.6743   29.648   1.0820   29.473   1.1439 0.1753445 1.574550 
1 1 1   10   32   19 o   23.170   0.9254   5.4377   0.4276   5.5992   0.5886   5.2572   0.6224   23.546   1.2498   22.794   1.3652 0.7520103 1.850895 
1 1 1   10   32   20 o   8.1696   1.9517   0.6523   0.3845   0.4645   0.5365   0.8507   0.5513   7.3743   2.7355   8.9649   2.7845 -1.590597 3.903388 
1 1 1   10   32   21 f   18.854   1.0045   3.6015   0.3784   3.4524   0.5222   3.7665   0.5492   18.444   1.4155   19.263   1.4257 -0.8185539 2.009021 
1 1 1   10   32   22 o   8.8944   1.8615   0.8506   0.3541   0.8464   0.4911   0.8553   0.5111   8.8678   2.6013   8.9210   2.6635 -0.5321217E-01 3.723000 
1 1 1   10   32   23 o   12.728   1.3718   1.6835   0.3368   1.3521   0.4591   2.0696   0.4955   11.251   2.1178   14.205   1.7443 -2.953697 2.743690 
1 1 1   10   32   24 f   35.315   0.5751   12.566   0.4054   12.149   0.5858   12.949   0.5615   34.744   0.8430   35.886   0.7824 -1.141457 1.150142 
1 1 1   10   32   25 o   23.402   0.7279   5.5010   0.3396   5.9840   0.5046   5.1011   0.4592   24.333   1.0369   22.470   1.0218 1.863285 1.455767 
1 1 1   10   32   26 o   24.064   0.6848   5.8626   0.3284   5.6953   0.4813   6.0084   0.4492   23.730   1.0141   24.398   0.9205 -0.6678562 1.369529 
1 1 1   10   32   27 o   23.557   0.7092   5.6172   0.3331   5.6354   0.4912   5.6017   0.4532   23.581   1.0416   23.533   0.9629 0.4786301E-01 1.418499 
1 1 1   10   32   28 o   10.416   1.4647   1.1752   0.2989   1.0155   0.4283   1.3268   0.4173   9.5721   2.2688   11.260   1.8530 -1.688251 2.929307 
1 1 1   10   32   29 o   9.1317   1.5487   0.9065   0.2841   1.2383   0.4232   0.6344   0.3832   10.653   2.0597   7.6108   2.3132 3.041849 3.097322 
1 1 1   10   32   30 o   5.1848   1.4955   0.1412   0.2451   0.1509   0.3545   0.1324   0.3392   5.2612   2.1408   5.1085   2.0888 0.1527162 2.990983 
1 1 1   10   32   31 o   9.5510   1.2297   0.9850   0.2268   1.2254   0.3234   0.7521   0.3183   10.858   1.4890   8.2436   1.9574 2.614826 2.459322 
1 1 1   10   32   32 o   14.413   0.7561   2.1257   0.2176   1.9777   0.3075   2.2742   0.3079   13.899   1.1060   14.927   1.0314 -1.028425 1.512293 
1 1 1   10   32   33 o   11.856   0.8422   1.4478   0.1996   1.5236   0.2853   1.3752   0.2792   12.165   1.1726   11.547   1.2092 0.6179495 1.684374 
1 1 1   10   32   34 o   18.217   0.5453   3.3601   0.1984   3.5486   0.2894   3.1928   0.2726   18.697   0.7739   17.737   0.7685 0.9600449 1.090599 
1 1 1   10   32   35 o   10.917   0.8889   1.2474   0.1918   1.2466   0.2941   1.2480   0.2530   10.876   1.3520   10.958   1.1544 -0.8235836E-01 1.777774 
1 1 1   10   32   36 o   27.873   0.3888   7.8514   0.2166   7.5065   0.3068   8.1941   0.3058   27.256   0.5627   28.490   0.5366 -1.234171 0.7775799 
1 1 1   10   32   37 o   8.2036   1.0056   0.7323   0.1615   0.7302   0.2324   0.7342   0.2245   8.1167   1.4871   8.2905   1.3542 -0.1738176 2.011286 
1 1 1   10   32   38 o   6.7820   1.2283   0.5323   0.1655   0.5048   0.2155   0.5717   0.2584   6.6153   1.6359   6.9487   1.8328 -0.3333855 2.456638 
1 1 1   10   32   39 f   3.3634   1.0524  -0.0220   0.1400  -0.0162   0.1988  -0.0277   0.1972   3.3929   1.4975   3.3338   1.4789 0.5909085E-01 2.104701 
1 1 1   10   32   40 o   4.6745   1.1177   0.2385   0.1289   0.1460   0.1848   0.3262   0.1799   4.0613   1.5810   5.2876   1.5804 -1.226297 2.235474 
1 1 1   10   32   41 o   3.4344   1.0237   0.0524   0.1202   0.0625   0.1723   0.0427   0.1678   3.5012   1.4656   3.3676   1.4296 0.1336358 2.047365 
1 1 1   10   32   42 o   12.671   0.4930   1.6824   0.1218   1.5265   0.1891   1.7931   0.1593   12.111   0.7807   13.231   0.6021 -1.120232 0.9859116 
1 1 1   10   32   43 o   3.0420   0.9300   0.0130   0.1052  -0.0398   0.1480   0.0669   0.1496   2.7745   1.2534   3.3094   1.3742 -0.5349555 1.859939 
1 1 1   10   32   44 o   4.5483   0.9685   0.2492   0.0963   0.2061   0.1346   0.2944   0.1378   4.1681   1.3830   4.9285   1.3561 -0.7604055 1.936913 
1 1 1   10   32   45 o   3.7452   0.9196   0.1508   0.0962   0.2622   0.1285   0.0087   0.1452   4.6040   1.3244   2.8864   1.2761 1.717625 1.839183 
1 1 1   10   32   46 o   2.5056   0.8046  -0.0287   0.0877  -0.0247   0.1250  -0.0324   0.1230   2.5316   1.1474   2.4796   1.1282 0.5205321E-01 1.609138 
1 1 1   10   32   47 o   8.6912   0.4768   0.7973   0.0823   0.7902   0.1100   0.8063   0.1240   8.6744   0.6341   8.7081   0.7122 -0.3370762E-01 0.9535611 
1 1 1   10   32   48 o   2.5307   0.7691   0.0031   0.0735  -0.0661   0.1031   0.0747   0.1049   2.1229   0.9904   2.9385   1.1769 -0.8155723 1.538172 
1 1 1   10   32   49 o   6.8973   0.4718   0.5019   0.0651   0.4831   0.0911   0.5215   0.0929   6.7619   0.6738   7.0327   0.6605 -0.2708440 0.9435496 
1 1 1   10   32   50 o   2.7684   0.7659   0.0599   0.0642   0.0121   0.0903   0.1088   0.0912   2.3825   1.0309   3.1543   1.1329 -0.7718575 1.531734 
1 1 1   10   32   51 o   7.4723   0.3833   0.5731   0.0570   0.5085   0.0765   0.6537   0.0854   7.0015   0.5466   7.9432   0.5376 -0.9417686 0.7666534 
1 1 1   10   32   52 o   2.7272   0.7277   0.0659   0.0562   0.1059   0.0799   0.0267   0.0791   3.0890   1.0651   2.3655   0.9917 0.7234852 1.455336 
1 1 1   10   32   53 f   4.5179   0.6242   0.2294   0.0544   0.2238   0.0755   0.2354   0.0783   4.4624   0.8774   4.5734   0.8881 -0.1109676 1.248390 
1 1 1   10   32   54 o   2.2253   0.6770   0.0080   0.0545  -0.0094   0.0737   0.0289   0.0810   2.0491   0.9072   2.4014   1.0050 -0.3523145 1.353931 
1 1 1   10   32   55 o   2.2954   0.6989   0.0091   0.0576   0.0327   0.0889  -0.0080   0.0757   2.5069   1.0511   2.0840   0.9215 0.4228539 1.397817 
1 1 1   10   32   56 o   1.8362   0.6128  -0.0719   0.0571  -0.0578   0.0899  -0.0814   0.0739   1.9994   0.9298   1.6729   0.7984 0.3264248 1.225522 
1 1 1   10   33    0 o   4.9213   2.1969   0.1495   0.6352   0.1495   0.6352   0.1495   0.6352   4.9213   3.1070   4.9213   3.1070 0.000000 0.000000 
1 1 1   10   33    1 o   37.916   0.7250   14.441   0.5481   14.533   0.8081   14.364   0.7459   38.020   1.0628   37.812   0.9863 0.2079964 1.449938 
1 1 1   10   33    2 o   38.477   0.7543   14.876   0.5735   14.947   0.8827   14.824   0.7544   38.540   1.1452   38.414   0.9820 0.1265030 1.508539 
1 1 1   10   33    3 o   50.273   0.6071   25.363   0.6104   25.092   0.8619   25.636   0.8646   50.003   0.8619   50.542   0.8553 -0.5396423 1.214251 
1 1 1   10   33    4 o   28.980   0.8435   8.4459   0.4886   8.1341   0.6766   8.7857   0.7063   28.422   1.1902   29.538   1.1956 -1.115614 1.687007 
1 1 1   10   33    5 o   32.225   0.7771   10.437   0.5005   10.208   0.6927   10.687   0.7240   31.858   1.0872   32.592   1.1106 -0.7347050 1.554202 
1 1 1   10   33    6 o   11.296   1.9150   1.3812   0.4289   1.5718   0.5964   1.1770   0.6173   12.128   2.5404   10.463   2.8663 1.665162 3.830070 
1 1 1   10   33    7 o   15.614   1.4051   2.4994   0.4362   2.7556   0.6101   2.2313   0.6239   16.457   1.8536   14.771   2.1121 1.686017 2.810129 
1 1 1   10   33    8 o   32.287   0.7426   10.482   0.4794   10.785   0.6837   10.188   0.6725   32.747   1.0439   31.827   1.0564 0.9202785 1.485158 
1 1 1   10   33    9 o   19.456   1.0991   3.8414   0.4263   4.2023   0.6037   3.4825   0.6020   20.380   1.4811   18.531   1.6244 1.849264 2.198294 
1 1 1   10   33   10 o   38.130   0.6474   14.606   0.4937   14.558   0.6987   14.654   0.6976   38.066   0.9178   38.193   0.9133 -0.1266289 1.294780 
1 1 1   10   33   11 o   15.140   1.3460   2.3386   0.4073   2.2311   0.5685   2.4519   0.5840   14.780   1.9231   15.501   1.8837 -0.7207079 2.691920 
1 1 1   10   33   12 o   27.428   0.7751   7.5769   0.4251   7.5063   0.5970   7.6496   0.6055   27.299   1.0935   27.557   1.0987 -0.2583103 1.550104 
1 1 1   10   33   13 o   20.709   0.9745   4.3403   0.4035   4.2031   0.5675   4.4806   0.5738   20.375   1.3927   21.043   1.3634 -0.6672401 1.948944 
1 1 1   10   33   14 o   18.597   1.0413   3.5082   0.3863   3.1888   0.5394   3.8446   0.5536   17.719   1.5222   19.475   1.4213 -1.756006 2.082577 
1 1 1   10   33   15 o   9.0709   1.8702   0.8774   0.3631   0.7171   0.5055   1.0482   0.5219   8.3168   2.6784   9.8249   2.6108 -1.508005 3.740353 
1 1 1   10   33   16 o   18.527   0.9944   3.4855   0.3683   3.5811   0.5179   3.3877   0.5238   18.790   1.3782   18.265   1.4339 0.5248547 1.988796 
1 1 1   10   33   17 o   15.305   1.3809   2.5451   0.3886   3.2889   0.5343   1.7104   0.5661   17.979   1.4860   12.631   2.3280 5.347567 2.761867 
1 1 1   10   33   18 o   6.8227   1.9172   0.2984   0.3920   0.2439   0.5593   0.3509   0.5496   6.6691   2.6983   6.9763   2.7243 -0.3072653 3.834408 
1 1 1   10   33   19 o   7.6579   1.9503   0.5289   0.3888   0.3286   0.5419   0.7414   0.5581   6.8605   2.6988   8.4552   2.8163 -1.594785 3.900665 
1 1 1   10   33   20 o   17.064   1.3175   3.0308   0.4446   2.8008   0.6640   3.2177   0.5985   16.424   2.0214   17.703   1.6904 -1.278532 2.635043 
1 1 1   10   33   21 o   13.109   1.4979   1.8167   0.3773   2.2679   0.5515   1.4198   0.5173   14.802   1.8630   11.417   2.3461 3.384817 2.995856 
1 1 1   10   33   22 o   6.6051   1.7927   0.3487   0.3326   0.2780   0.4960   0.4065   0.4483   6.4539   2.5684   6.7563   2.5016 -0.3023791 3.585341 
1 1 1   10   33   23 o   17.204   1.1099   3.0840   0.3766   3.3357   0.5069   2.7741   0.5625   18.046   1.4045   16.361   1.7190 1.685446 2.219832 
1 1 1   10   33   24 o   8.2299   1.8105   0.7433   0.3291   0.7184   0.4536   0.7710   0.4781   8.0990   2.5280   8.3608   2.5923 -0.2618303 3.620950 
1 1 1   10   33   25 o   20.696   0.7986   4.3576   0.3303   4.1234   0.4612   4.6041   0.4732   20.120   1.1461   21.272   1.1123 -1.151947 1.597139 
1 1 1   10   33   26 o   11.143   1.3689   1.3302   0.2956   1.0853   0.4085   1.5991   0.4282   9.9172   2.1213   12.368   1.7309 -2.450634 2.737894 
1 1 1   10   33   27 o   15.175   0.8322   2.3458   0.2517   2.0857   0.3449   2.6421   0.3681   14.270   1.2085   16.081   1.1446 -1.810695 1.664486 
1 1 1   10   33   28 o   20.194   0.6084   4.1241   0.2451   4.5681   0.3549   3.7195   0.3388   21.238   0.8355   19.150   0.8846 2.088541 1.216766 
1 1 1   10   33   29 o   14.095   0.7604   2.0331   0.2143   1.9699   0.3042   2.0953   0.3018   13.872   1.0964   14.319   1.0540 -0.4475193 1.520874 
1 1 1   10   33   30 o   6.8564   1.3485   0.5203   0.2015   0.3119   0.2867   0.7237   0.2833   5.6270   2.0096   8.0859   1.7987 -2.458853 2.697042 
1 1 1   10   33   31 o   4.0113   1.2364  -0.0510   0.1933   0.1076   0.2735  -0.2093   0.2732   4.5480   1.8703   3.4745   1.6177 1.073539 2.472862 
1 1 1   10   33   32 f   10.577   0.8823   1.1746   0.1857   1.0646   0.2663   1.2786   0.2590   10.064   1.3228   11.089   1.1678 -1.025008 1.764525 
1 1 1   10   33   33 o   6.9978   1.2395   0.5598   0.1737   0.4989   0.2502   0.6164   0.2412   6.5983   1.8321   7.3973   1.6700 -0.7990470 2.479060 
1 1 1   10   33   34 f   8.2815   1.0989   0.7661   0.1751   0.6911   0.2667   0.8228   0.2321   7.7636   1.7583   8.7995   1.3187 -1.035959 2.197896 
1 1 1   10   33   35 f   4.7532   1.2814   0.1900   0.1710   0.3206   0.2628   0.0941   0.2252   5.4148   1.9251   4.0916   1.6918 1.323149 2.562865 
1 1 1   10   33   36 f   12.760   0.6112   1.6843   0.1560   1.6867   0.2219   1.6820   0.2193   12.766   0.8689   12.753   0.8598 0.1334476E-01 1.222414 
1 1 1   10   33   37 o   8.8251   0.9557   0.8931   0.1553   1.0131   0.2012   0.7160   0.2444   9.8021   1.0263   7.8482   1.6125 1.953848 1.911375 
1 1 1   10   33   38 o   5.6525   1.0832   0.3756   0.1360   0.5540   0.1902   0.1893   0.1944   6.9590   1.4159   4.3460   1.6396 2.612958 2.166373 
1 1 1   10   33   39 o   4.6289   1.0663   0.2312   0.1234   0.3729   0.1747   0.0902   0.1743   5.6071   1.5199   3.6507   1.4960 1.956309 2.132619 
1 1 1   10   33   40 o   5.0925   1.0619   0.3096   0.1155   0.2971   0.1619   0.3226   0.1649   4.9931   1.5010   5.1919   1.5024 -0.1987286 2.123721 
1 1 1   10   33   41 o   3.7269   1.0052   0.1248   0.1097   0.2149   0.1542   0.0325   0.1561   4.2938   1.4795   3.1600   1.3612 1.133790 2.010375 
1 1 1   10   33   42 o   14.613   0.4398   2.2383   0.1261   2.0788   0.1937   2.3555   0.1661   14.099   0.6871   15.128   0.5490 -1.029457 0.8795032 
1 1 1   10   33   43 o   4.7114   0.9812   0.2788   0.1004   0.3468   0.1455   0.2171   0.1387   5.2515   1.3710   4.1713   1.4041 1.080186 1.962364 
1 1 1   10   33   44 o   8.3035   0.5327   0.7383   0.0885   0.7475   0.1251   0.7291   0.1251   8.3590   0.7483   8.2479   0.7585 0.1111012 1.065496 
1 1 1   10   33   45 o   3.6655   0.9122   0.1517   0.0867   0.0822   0.1199   0.2278   0.1255   3.0812   1.2483   4.2498   1.3305 -1.168630 1.824391 
1 1 1   10   33   46 o   4.4465   0.8628   0.2430   0.0790   0.2460   0.1096   0.2397   0.1142   4.4891   1.1977   4.4039   1.2423 0.8520746E-01 1.725660 
1 1 1   10   33   47 o   4.0564   0.8376   0.1998   0.0726   0.1750   0.1024   0.2249   0.1028   3.8037   1.2038   4.3091   1.1651 -0.5054183 1.675264 
1 1 1   10   33   48 o   4.8530   0.6919   0.2701   0.0658   0.3202   0.0923   0.2184   0.0938   5.4188   0.8517   4.2873   1.0905 1.131496 1.383709 
1 1 1   10   33   49 o   2.4778   0.7300   0.0332   0.0604   0.0468   0.0833   0.0180   0.0877   2.5615   1.0393   2.3941   1.0255 0.1673944 1.460037 
1 1 1   10   33   50 o   2.3435   0.6923   0.0245   0.0550   0.0492   0.0762  -0.0023   0.0794   2.5200   1.0054   2.1671   0.9521 0.3529387 1.384656 
1 1 1   10   33   51 o   4.3748   0.5731   0.2110   0.0484   0.1510   0.0668   0.2773   0.0702   3.6318   0.9186   5.1178   0.6856 -1.485998 1.146230 
1 1 1   10   33   52 o   2.3647   0.6670   0.0397   0.0481   0.0572   0.0678   0.0220   0.0682   2.5216   0.9631   2.2077   0.9231 0.3138680 1.334009 
1 1 1   10   33   53 o   4.0487   0.5518   0.1830   0.0432   0.2207   0.0596   0.1410   0.0628   4.5787   0.6506   3.5187   0.8915 1.059980 1.103625 
1 1 1   10   33   54 o   3.3529   0.6273   0.1282   0.0434   0.1568   0.0611   0.0990   0.0617   3.7352   0.8380   2.9705   0.9338 0.7647521 1.254685 
1 1 1   10   33   55 o   2.2390   0.7068  -0.0137   0.0645  -0.0281   0.0938  -0.0007   0.0888   2.1909   0.9934   2.2870   1.0058 -0.9612608E-01 1.413645 
1 1 1   10   34    0 o   62.824   0.5276   39.561   0.9373   39.561   0.9373   39.561   0.9373   62.824   0.7462   62.824   0.7462 0.000000 0.000000 
1 1 1   10   34    1 o   14.920   1.2747   2.2762   0.3802   2.2176   0.5388   2.3344   0.5367   14.724   1.8297   15.117   1.7752 -0.3928394 2.549314 
1 1 1   10   34    2 o   47.424   0.5655   22.580   0.5360   22.829   0.7751   22.352   0.7419   47.671   0.8129   47.177   0.7863 0.4938087 1.130998 
1 1 1   10   34    3 o   61.279   0.5680   37.745   0.6902   37.526   1.0453   37.915   0.9190   61.104   0.8553   61.455   0.7477 -0.3519402 1.136060 
1 1 1   10   34    4 o   13.106   1.4668   1.8002   0.3721   1.5163   0.5225   2.0923   0.5301   11.920   2.2733   14.293   1.8543 -2.373034 2.933652 
1 1 1   10   34    5 o   42.179   0.5912   17.896   0.4974   18.124   0.6812   17.636   0.7278   42.474   0.8019   41.883   0.8689 0.5918159 1.182382 
1 1 1   10   34    6 o   13.892   1.4817   2.0654   0.3905   2.4149   0.5310   1.6534   0.5764   15.374   1.7270   12.410   2.4082 2.963147 2.963440 
1 1 1   10   34    7 o   26.219   0.7576   6.9302   0.3970   7.2577   0.5674   6.6161   0.5557   26.829   1.0575   25.610   1.0850 1.218937 1.515105 
1 1 1   10   34    8 o   38.610   0.5933   14.986   0.4581   15.270   0.6512   14.708   0.6445   38.973   0.8355   38.248   0.8425 0.7253189 1.186503 
1 1 1   10   34    9 o   43.446   0.5560   18.965   0.4831   18.661   0.6795   19.275   0.6868   43.094   0.7884   43.798   0.7841 -0.7045784 1.111925 
1 1 1   10   34   10 o   21.804   0.8588   4.8116   0.3743   4.6135   0.5281   5.0117   0.5306   21.348   1.2368   22.260   1.1919 -0.9119873 1.717661 
1 1 1   10   34   11 o   7.3005   1.8436   0.4981   0.3412   0.5089   0.4812   0.4871   0.4839   7.3404   2.6053   7.2607   2.6091 0.7971144E-01 3.687151 
1 1 1   10   34   12 o   7.6613   1.8281   0.5905   0.3331   0.5357   0.4696   0.6461   0.4725   7.4146   2.5794   7.9080   2.5914 -0.4934168 3.656279 
1 1 1   10   34   13 o   9.5753   1.7105   0.9999   0.3286   1.0970   0.4679   0.9055   0.4615   10.037   2.3665   9.1139   2.4703 0.9229126 3.420936 
1 1 1   10   34   14 o   17.894   0.9212   3.2493   0.3295   3.1095   0.4581   3.3990   0.4742   17.495   1.3094   18.294   1.2962 -0.7992992 1.842434 
1 1 1   10   34   15 o   12.965   1.1994   1.7286   0.3110   1.7175   0.4417   1.7395   0.4380   12.922   1.7090   13.009   1.6834 -0.8773327E-01 2.398869 
1 1 1   10   34   16 o   30.677   0.6074   9.4915   0.3717   9.3621   0.5432   9.6055   0.5098   30.471   0.8914   30.883   0.8254 -0.4117641 1.214834 
1 1 1   10   34   17 o   17.042   0.9362   2.9625   0.3190   2.8969   0.4531   3.0269   0.4491   16.849   1.3447   17.234   1.3029 -0.3842430 1.872389 
1 1 1   10   34   18 o   34.731   0.5795   12.163   0.3992   12.146   0.6044   12.176   0.5316   34.691   0.8711   34.770   0.7645 -0.7945251E-01 1.159001 
1 1 1   10   34   19 o   37.053   0.5590   13.841   0.4142   13.805   0.5835   13.877   0.5882   37.006   0.7884   37.101   0.7927 -0.9434509E-01 1.117983 
1 1 1   10   34   20 o   14.710   1.0875   2.2477   0.3177   2.0549   0.4628   2.4196   0.4369   14.076   1.6440   15.343   1.4239 -1.266677 2.174914 
1 1 1   10   34   21 o   25.318   0.6617   6.4894   0.3349   6.4381   0.4668   6.5439   0.4808   25.218   0.9255   25.417   0.9459 -0.1993427 1.323369 
1 1 1   10   34   22 o   17.177   0.9450   2.9673   0.3196   2.6895   0.4105   3.3950   0.5093   16.201   1.2667   18.153   1.4027 -1.951887 1.890004 
1 1 1   10   34   23 o   7.0887   1.6784   0.5379   0.2833   0.6297   0.3746   0.4153   0.4330   7.5424   2.2858   6.6351   2.4583 0.9073291 3.356805 
1 1 1   10   34   24 o   5.2812   1.5658   0.0798   0.2856   0.2418   0.3979  -0.0925   0.4102   5.7894   2.3015   4.7730   2.1237 1.016408 3.131600 
1 1 1   10   34   25 o   12.327   1.1990   1.6102   0.2934   1.6679   0.3969   1.5407   0.4358   12.616   1.5727   12.037   1.8101 0.5794563 2.397902 
1 1 1   10   34   26 o   11.315   1.0450   1.3352   0.2362   1.4284   0.3432   1.2514   0.3255   11.692   1.4675   10.937   1.4882 0.7550497 2.089993 
1 1 1   10   34   27 o   15.193   0.7679   2.3700   0.2332   2.4225   0.3360   2.3212   0.3240   15.352   1.0944   15.034   1.0775 0.3183823 1.535823 
1 1 1   10   34   28 o   17.409   0.6553   3.1156   0.2268   2.7593   0.3234   3.4602   0.3181   16.400   0.9860   18.419   0.8634 -2.019657 1.310585 
1 1 1   10   34   29 o   12.469   0.8396   1.6228   0.2089   1.5029   0.2954   1.7427   0.2955   11.988   1.2320   12.950   1.1410 -0.9612455 1.679180 
1 1 1   10   34   30 o   10.425   0.9796   1.1616   0.2028   1.2919   0.2838   1.0257   0.2898   11.070   1.2819   9.7799   1.4815 1.290116 1.959108 
1 1 1   10   34   31 o   13.883   0.7130   2.0042   0.1973   2.1644   0.2768   1.8389   0.2812   14.473   0.9564   13.293   1.0578 1.180571 1.426082 
1 1 1   10   34   32 o   15.541   0.6155   2.4740   0.1906   2.1999   0.2589   2.7980   0.2815   14.599   0.8868   16.483   0.8539 -1.883958 1.231088 
1 1 1   10   34   33 o   5.0882   1.2964   0.2402   0.1744   0.4440   0.2709   0.0958   0.2280   6.0891   1.9606   4.0873   1.6968 2.001831 2.592864 
1 1 1   10   34   34 o   4.3567   1.2223   0.1605   0.1598   0.1109   0.2395   0.2003   0.2146   4.1896   1.7392   4.5238   1.7178 -0.3341446 2.444511 
1 1 1   10   34   35 o   9.1739   0.7653   0.8968   0.1404   0.9168   0.1989   0.8770   0.1982   9.2811   1.0716   9.0667   1.0930 0.2144661 1.530671 
1 1 1   10   34   36 o   12.279   0.6161   1.5797   0.1484   1.5882   0.1926   1.5673   0.2328   12.375   0.7783   12.183   0.9552 0.1916704 1.232169 
1 1 1   10   34   37 o   4.5373   1.1470   0.2188   0.1338   0.1385   0.1791   0.3202   0.2013   3.9302   1.5498   5.1444   1.6914 -1.214226 2.294036 
1 1 1   10   34   38 o   10.157   0.5773   1.0837   0.1172   1.1377   0.1670   1.0314   0.1645   10.415   0.8017   9.8994   0.8309 0.5155554 1.154608 
1 1 1   10   34   39 o   3.6879   1.0222   0.1288   0.1105   0.0965   0.1528   0.1643   0.1599   3.4595   1.4061   3.9163   1.4842 -0.4567971 2.044494 
1 1 1   10   34   40 o   3.2037   0.9116   0.0434   0.0985  -0.0792   0.1343   0.1860   0.1449   2.4350   1.1340   3.9724   1.4277 -1.537414 1.823260 
1 1 1   10   34   41 o   4.5440   0.8617   0.2414   0.0906   0.0887   0.1236   0.4188   0.1332   3.1519   1.2712   5.9360   1.1638 -2.784049 1.723486 
1 1 1   10   34   42 o   5.4392   0.8204   0.3541   0.0866   0.3297   0.1221   0.3786   0.1227   5.2179   1.1954   5.6606   1.1239 -0.4427052 1.640800 
1 1 1   10   34   43 o   3.8579   0.8983   0.1723   0.0845   0.2623   0.1242   0.0948   0.1153   4.5715   1.2978   3.1444   1.2424 1.427075 1.796620 
1 1 1   10   34   44 o   6.4687   0.5601   0.4508   0.0724   0.4299   0.1010   0.4729   0.1039   6.3098   0.8001   6.6276   0.7839 -0.3177581 1.120148 
1 1 1   10   34   45 o   2.6368   0.7858   0.0356   0.0712   0.0541   0.0977   0.0147   0.1040   2.7379   1.1207   2.5357   1.1019 0.2021365 1.571691 
1 1 1   10   34   46 o   6.2281   0.5230   0.4042   0.0641   0.3221   0.0842   0.5176   0.0990   5.4771   0.7690   6.9790   0.7091 -1.501838 1.046036 
1 1 1   10   34   47 o   3.6690   0.7439   0.1579   0.0575   0.1461   0.0803   0.1703   0.0823   3.5333   1.0560   3.8048   1.0482 -0.2715476 1.487855 
1 1 1   10   34   48 o   4.0491   0.6462   0.1841   0.0533   0.1185   0.0735   0.2570   0.0775   3.2168   1.0199   4.8813   0.7936 -1.664421 1.292323 
1 1 1   10   34   49 o   3.1859   0.7057   0.1130   0.0516   0.0751   0.0716   0.1540   0.0745   2.7322   1.0012   3.6395   0.9948 -0.9073098 1.411382 
1 1 1   10   34   50 o   3.5346   0.6601   0.1438   0.0477   0.1630   0.0666   0.1237   0.0682   3.7855   0.8935   3.2836   0.9718 0.5019445 1.320118 
1 1 1   10   34   51 o   2.4223   0.6668   0.0488   0.0465   0.0544   0.0640   0.0426   0.0677   2.4628   0.9375   2.3817   0.9485 0.8106208E-01 1.333634 
1 1 1   10   34   52 o   2.2037   0.6224   0.0325   0.0418   0.0191   0.0578   0.0471   0.0603   2.0541   0.8538   2.3533   0.9059 -0.2992439 1.244899 
1 1 1   10   34   53 o   5.4596   0.3050   0.3061   0.0332   0.3216   0.0457   0.2888   0.0482   5.6133   0.4074   5.3059   0.4541 0.3073921 0.6100588 
1 1 1   10   35    0 o   4.1767   1.8989   0.0688   0.4957   0.0688   0.4957   0.0688   0.4957   4.1767   2.6854   4.1767   2.6854 0.000000 0.000000 
1 1 1   10   35    1 o   19.962   0.9260   4.0415   0.3677   3.4917   0.5077   4.6480   0.5332   18.522   1.3705   21.402   1.2456 -2.880320 1.852009 
1 1 1   10   35    2 o   21.650   0.8713   4.7594   0.3769   4.6045   0.5387   4.9080   0.5276   21.296   1.2648   22.004   1.1989 -0.7074356 1.742694 
1 1 1   10   35    3 o   28.552   0.6952   8.2260   0.3969   8.3065   0.5701   8.1503   0.5528   28.685   0.9937   28.420   0.9726 0.2654629 1.390474 
1 1 1   10   35    4 o   8.8816   1.8400   0.8396   0.3520   1.0899   0.5243   0.6343   0.4749   9.9334   2.6065   7.8299   2.5979 2.103500 3.680070 
1 1 1   10   35    5 o   40.384   0.5608   16.412   0.4529   16.295   0.6439   16.527   0.6372   40.239   0.8001   40.529   0.7860 -0.2900009 1.121624 
1 1 1   10   35    6 o   48.504   0.5505   23.647   0.5328   23.341   0.7266   24.004   0.7835   48.173   0.7542   48.835   0.8022 -0.6613197 1.101061 
1 1 1   10   35    7 o   21.864   0.8592   4.8757   0.3737   5.1251   0.5113   4.5898   0.5474   22.487   1.1368   21.240   1.2887 1.247103 1.718424 
1 1 1   10   35    8 o   7.4111   1.8179   0.5453   0.3309   0.6296   0.4698   0.4623   0.4660   7.7737   2.5841   7.0485   2.5576 0.7251792 3.635824 
1 1 1   10   35    9 o   19.272   0.8708   3.7790   0.3354   3.9447   0.4747   3.6138   0.4740   19.701   1.2047   18.843   1.2576 0.8579426 1.741538 
1 1 1   10   35   10 o   18.440   0.8676   3.4595   0.3199   3.4168   0.4467   3.5044   0.4583   18.326   1.2188   18.555   1.2349 -0.2290955 1.735114 
1 1 1   10   35   11 o   13.580   1.1779   1.9069   0.3188   2.1172   0.4565   1.7068   0.4453   14.330   1.5930   12.830   1.7356 1.499836 2.355808 
1 1 1   10   35   12 o   6.0589   1.6375   0.1453   0.3194  -0.3580   0.4611   0.6094   0.4428   4.5268   2.1053   7.5910   2.5086 -3.064215 3.274988 
1 1 1   10   35   13 o   24.557   0.7207   6.0958   0.3524   6.3024   0.5267   5.9283   0.4743   24.920   1.0567   24.194   0.9802 0.7264156 1.441310 
1 1 1   10   35   14 o   10.390   1.5728   1.1886   0.3165   1.2267   0.4662   1.1561   0.4309   10.526   2.2790   10.254   2.1681 0.2721033 3.145597 
1 1 1   10   35   15 o   9.3645   1.7647   0.9754   0.3393   1.2014   0.5009   0.7838   0.4611   10.338   2.4557   8.3913   2.5349 1.946385 3.529351 
1 1 1   10   35   16 o   9.7466   1.6859   1.0625   0.3272   1.2354   0.4745   0.9059   0.4517   10.524   2.3170   8.9691   2.4495 1.554985 3.371715 
1 1 1   10   35   17 o   17.058   0.9456   2.9913   0.3225   2.9816   0.4603   3.0007   0.4521   17.026   1.3516   17.090   1.3227 -0.6458473E-01 1.891125 
1 1 1   10   35   18 o   25.914   0.5807   6.7844   0.3008   6.6307   0.4156   6.9533   0.4357   25.610   0.8115   26.219   0.8309 -0.6088352 1.161451 
1 1 1   10   35   19 o   19.637   0.6627   3.9159   0.2602   4.0458   0.3698   3.7887   0.3661   19.963   0.9262   19.311   0.9479 0.6515732 1.325301 
1 1 1   10   35   20 o   5.1302   1.4726   0.1522   0.2363   0.1098   0.3382   0.1927   0.3304   4.9860   2.0680   5.2745   2.0971 -0.2884979 2.945214 
1 1 1   10   35   21 o   25.263   0.5182   6.4460   0.2617   6.2331   0.3650   6.6713   0.3755   24.833   0.7349   25.693   0.7308 -0.8597374 1.036455 
1 1 1   10   35   22 o   18.934   0.6191   3.6511   0.2339   3.4329   0.3343   3.8606   0.3275   18.366   0.9100   19.502   0.8396 -1.135775 1.238108 
1 1 1   10   35   23 o   8.6162   1.2902   0.8321   0.2157   0.9448   0.2999   0.7114   0.3104   9.2989   1.6736   7.9335   1.9640 1.365453 2.580343 
1 1 1   10   35   24 o   10.815   0.9499   1.2252   0.2053   1.2981   0.2930   1.1551   0.2876   11.140   1.3152   10.489   1.3710 0.6515636 1.899827 
1 1 1   10   35   25 o   11.548   0.8574   1.3893   0.1978   1.3392   0.2728   1.4450   0.2874   11.332   1.2034   11.764   1.2216 -0.4314899 1.714780 
1 1 1   10   35   26 o   8.6818   1.3143   0.8656   0.2205   0.9003   0.2959   0.8223   0.3306   8.9621   1.7120   8.4015   1.9947 0.5605345 2.628655 
1 1 1   10   35   27 o   9.3331   1.1322   0.9497   0.2062   0.8833   0.2731   1.0378   0.3147   8.9108   1.5893   9.7554   1.6130 -0.8445911 2.264425 
1 1 1   10   35   28 o   10.852   0.9366   1.2616   0.2017   1.3028   0.2722   1.2115   0.3004   11.098   1.2262   10.606   1.4162 0.4922371 1.873294 
1 1 1   10   35   29 o   10.361   0.8998   1.1461   0.1863   1.1155   0.2567   1.1801   0.2707   10.224   1.2553   10.498   1.2896 -0.2736282 1.799689 
1 1 1   10   35   30 o   8.5186   0.9821   0.7910   0.1673   0.8089   0.2403   0.7743   0.2330   8.6082   1.3960   8.4290   1.3819 0.1791601 1.964248 
1 1 1   10   35   31 o   4.4961   1.2311   0.1804   0.1598   0.2637   0.2327   0.1062   0.2198   4.9366   1.8059   4.0555   1.6738 0.8811703 2.462286 
1 1 1   10   35   32 o   6.6063   1.1762   0.5227   0.1548   0.5078   0.2330   0.5344   0.2072   6.4627   1.7570   6.7500   1.5642 -0.2873054 2.352393 
1 1 1   10   35   33 o   14.101   0.5371   2.0648   0.1509   1.9453   0.2183   2.1743   0.2089   13.684   0.7977   14.518   0.7195 -0.8339863 1.074233 
1 1 1   10   35   34 o   9.5218   0.6768   0.9575   0.1286   0.8747   0.1758   1.0528   0.1885   9.0742   0.9688   9.9695   0.9454 -0.8952570 1.353625 
1 1 1   10   35   35 o   7.0019   1.0270   0.5650   0.1335   0.5289   0.1644   0.6349   0.2287   6.8117   1.2533   7.1922   1.6274 -0.3805342 2.054080 
1 1 1   10   35   36 o   9.2517   0.6081   0.9126   0.1113   0.9295   0.1481   0.8905   0.1687   9.3948   0.7882   9.1086   0.9262 0.2862082 1.216197 
1 1 1   10   35   37 o   11.529   0.4523   1.3817   0.1042   1.3298   0.1447   1.4375   0.1503   11.304   0.6402   11.754   0.6392 -0.4496613 0.9046800 
1 1 1   10   35   38 o   6.5338   0.7009   0.4738   0.0914   0.4440   0.1255   0.5074   0.1335   6.3140   0.9942   6.7537   0.9882 -0.4397230 1.401752 
1 1 1   10   35   39 o   3.6097   0.9243   0.1505   0.0862   0.1234   0.1178   0.1817   0.1265   3.3692   1.2747   3.8503   1.3389 -0.4810617 1.848688 
1 1 1   10   35   40 o   5.4170   0.7711   0.3440   0.0807   0.3169   0.1116   0.3736   0.1167   5.1725   1.1107   5.6615   1.0698 -0.4889946 1.542153 
1 1 1   10   35   41 o   3.6967   0.8652   0.1631   0.0757   0.1973   0.1063   0.1279   0.1078   4.0176   1.2176   3.3758   1.2296 0.6417408 1.730460 
1 1 1   10   35   42 o   3.3554   0.8345   0.1254   0.0712   0.1677   0.1008   0.0832   0.1006   3.7347   1.1955   2.9762   1.1647 0.7585208 1.669008 
1 1 1   10   35   43 f   5.1337   0.6587   0.2963   0.0659   0.3214   0.0926   0.2705   0.0939   5.4287   0.8528   4.8387   1.0040 0.5899935 1.317312 
1 1 1   10   35   44 o   5.8920   0.5194   0.3715   0.0609   0.3288   0.0860   0.4144   0.0861   5.5291   0.7779   6.2549   0.6884 -0.7258039 1.038737 
1 1 1   10   35   45 o   3.7186   0.7374   0.1626   0.0582   0.1985   0.0818   0.1258   0.0828   4.1316   0.9992   3.3055   1.0848 0.8260932 1.474821 
1 1 1   10   35   46 o   6.0199   0.4385   0.3804   0.0527   0.4042   0.0741   0.3560   0.0749   6.2215   0.5955   5.8183   0.6439 0.4032617 0.8770471 
1 1 1   10   35   47 o   1.9293   0.6261  -0.0420   0.0554  -0.0202   0.0783  -0.0639   0.0786   2.0412   0.9174   1.8174   0.8523 0.2238244 1.252185 
1 1 1   10   35   48 o   4.2529   0.5707   0.1972   0.0474   0.1618   0.0647   0.2383   0.0696   3.7819   0.8720   4.7240   0.7364 -0.9420218 1.141381 
1 1 1   10   35   49 o   3.9506   0.5637   0.1736   0.0430   0.1850   0.0604   0.1619   0.0612   4.1005   0.7652   3.8007   0.8280 0.2998409 1.127455 
1 1 1   10   35   50 o   3.5375   0.5589   0.1390   0.0388   0.1099   0.0536   0.1711   0.0562   3.1240   0.8394   3.9509   0.7383 -0.8269210 1.117877 
1 1 1   10   35   51 o   2.4504   0.6125   0.0585   0.0384   0.0351   0.0544   0.0819   0.0544   2.1667   0.8541   2.7342   0.8781 -0.5675070 1.224964 
1 1 1   10   36    0 o   13.300   1.0877   1.8670   0.3999   1.8670   0.3999   1.8670   0.3999   13.300   1.5383   13.300   1.5383 0.000000 0.000000 
1 1 1   10   36    1 o   11.085   1.3452   1.3240   0.2870   1.5860   0.4043   1.0581   0.4074   12.364   1.6351   9.8064   2.1365 2.557710 2.690363 
1 1 1   10   36    2 o   11.754   1.2268   1.4442   0.2875   1.5294   0.4002   1.3533   0.4133   12.137   1.6487   11.372   1.8170 0.7649956 2.453513 
1 1 1   10   36    3 o   25.897   0.6454   6.7635   0.3336   7.1485   0.4907   6.4324   0.4550   26.577   0.9231   25.217   0.9021 1.359600 1.290728 
1 1 1   10   36    4 o   17.832   0.8443   3.2477   0.3007   3.0552   0.4257   3.4392   0.4247   17.293   1.2308   18.371   1.1560 -1.077473 1.688533 
1 1 1   10   36    5 o   16.191   0.9040   2.6863   0.2923   2.6150   0.4214   2.7523   0.4057   15.972   1.3192   16.410   1.2363 -0.4383583 1.807943 
1 1 1   10   36    6 o   35.757   0.5295   12.895   0.3785   12.662   0.5391   13.122   0.5316   35.433   0.7608   36.081   0.7367 -0.6475372 1.059028 
1 1 1   10   36    7 o   15.550   0.9661   2.4828   0.3003   2.5750   0.4333   2.3977   0.4166   15.827   1.3689   15.274   1.3637 0.5529499 1.932247 
1 1 1   10   36    8 o   22.422   0.7389   5.1091   0.3310   4.8125   0.4630   5.4194   0.4735   21.750   1.0643   23.095   1.0251 -1.344822 1.477705 
1 1 1   10   36    9 o   17.247   0.8786   3.0478   0.3020   3.0331   0.4452   3.0604   0.4111   17.191   1.2948   17.303   1.1880 -0.1123371 1.757226 
1 1 1   10   36   10 o   6.3761   1.6616   0.3480   0.2907   0.5680   0.4141   0.1345   0.4081   7.2779   2.4260   5.4744   2.2712 1.803432 3.323239 
1 1 1   10   36   11 o   21.052   0.7617   4.5170   0.3203   4.5586   0.4654   4.4795   0.4415   21.135   1.1011   20.969   1.0527 0.1660233 1.523329 
1 1 1   10   36   12 o   12.222   1.1986   1.5723   0.2923   1.4990   0.4202   1.6410   0.4070   11.922   1.7622   12.523   1.6251 -0.6006718 2.397116 
1 1 1   10   36   13 o   13.497   1.0497   1.8921   0.2829   1.9473   0.4143   1.8438   0.3872   13.670   1.5153   13.324   1.4531 0.3468227 2.099434 
1 1 1   10   36   14 o   15.053   0.8086   2.3214   0.2433   2.4239   0.3474   2.2227   0.3408   15.383   1.1292   14.722   1.1576 0.6610031 1.617122 
1 1 1   10   36   15 o   24.078   0.5329   5.8570   0.2565   6.0200   0.3704   5.7070   0.3554   24.397   0.7591   23.758   0.7480 0.6387672 1.065719 
1 1 1   10   36   16 o   22.892   0.5374   5.3028   0.2460   5.1586   0.3463   5.4498   0.3496   22.575   0.7669   23.209   0.7531 -0.6334095 1.074842 
1 1 1   10   36   17 o   5.5802   1.4604   0.2892   0.2169   0.2543   0.3052   0.3248   0.3083   5.4006   2.0494   5.7599   2.0811 -0.3593082 2.920821 
1 1 1   10   36   18 o   8.0580   1.2857   0.7222   0.2121   1.0139   0.3019   0.4376   0.2982   9.7947   1.5410   6.3213   2.0586 3.473384 2.571441 
1 1 1   10   36   19 o   22.296   0.5039   5.0312   0.2245   5.2301   0.3245   4.8485   0.3111   22.718   0.7141   21.874   0.7110 0.8432274 1.007722 
1 1 1   10   36   20 o   20.741   0.5342   4.3648   0.2210   4.4743   0.3264   4.2721   0.3003   20.971   0.7783   20.512   0.7320 0.4590816 1.068428 
1 1 1   10   36   21 o   4.9293   1.3206   0.2120   0.1825   0.2957   0.2569   0.1268   0.2593   5.3552   1.9033   4.5034   1.8313 0.8518124 2.641226 
1 1 1   10   36   22 o   5.5317   1.3250   0.3271   0.1790   0.2220   0.2555   0.4284   0.2509   4.9316   1.8740   6.1319   1.8735 -1.200242 2.649915 
1 1 1   10   36   23 o   7.0389   1.2495   0.5588   0.1786   0.4021   0.2407   0.7505   0.2663   5.9382   1.8392   8.1397   1.6919 -2.201469 2.499032 
1 1 1   10   36   24 f   5.6529   1.2492   0.3541   0.1643   0.4998   0.2334   0.2112   0.2312   6.5724   1.7458   4.7333   1.7872 1.839011 2.498446 
1 1 1   10   36   25 o   8.1393   1.0071   0.7279   0.1594   0.6330   0.2221   0.8290   0.2291   7.4835   1.5365   8.7951   1.3023 -1.311662 2.014153 
1 1 1   10   36   26 o   4.6649   1.2210   0.2190   0.1513   0.2002   0.2122   0.2385   0.2158   4.5456   1.7136   4.7843   1.7399 -0.2387638 2.442034 
1 1 1   10   36   27 o   3.9586   1.1228   0.0875   0.1441   0.2208   0.2020  -0.0506   0.2056   4.6090   1.6829   3.3082   1.4868 1.300828 2.245622 
1 1 1   10   36   28 o   3.5820   1.0770   0.0403   0.1368   0.0966   0.1912  -0.0188   0.1958   3.8272   1.5671   3.3368   1.4778 0.4903617 2.154013 
1 1 1   10   36   29 o   4.3700   1.1369   0.1988   0.1314   0.2236   0.1840   0.1729   0.1878   4.5254   1.6104   4.2146   1.6052 0.3107967 2.273771 
1 1 1   10   36   30 o   3.4639   1.0333   0.0494   0.1244   0.1017   0.1730  -0.0067   0.1789   3.7056   1.5000   3.2221   1.4216 0.4834900 2.066638 
1 1 1   10   36   31 o   5.1566   1.1380   0.3138   0.1344   0.2130   0.1859   0.4240   0.1944   4.4091   1.6140   5.9042   1.6046 -1.495040 2.275950 
1 1 1   10   36   32 o   4.0625   1.1079   0.1666   0.1276   0.1858   0.1779   0.1461   0.1830   4.1730   1.5696   3.9519   1.5641 0.2211068 2.215871 
1 1 1   10   36   33 o   9.0776   0.6318   0.8639   0.1135   0.7252   0.1498   1.0509   0.1740   8.2270   0.9105   9.9282   0.8761 -1.701206 1.263519 
1 1 1   10   36   34 o   4.0891   1.0474   0.1937   0.1088   0.1767   0.1406   0.2191   0.1718   3.9168   1.4066   4.2615   1.5524 -0.3446372 2.094821 
1 1 1   10   36   35 o   3.7703   1.0202   0.1508   0.1090   0.0913   0.1466   0.2242   0.1629   3.3184   1.3679   4.2222   1.5140 -0.9038231 2.040425 
1 1 1   10   36   36 o   3.7538   0.9810   0.1680   0.0978   0.1798   0.1358   0.1553   0.1411   3.8402   1.3819   3.6675   1.3929 0.1726637 1.962076 
1 1 1   10   36   37 o   5.3924   0.8790   0.3565   0.0930   0.3786   0.1324   0.3350   0.1307   5.5812   1.2198   5.2036   1.2660 0.3776555 1.758031 
1 1 1   10   36   38 o   4.6348   0.8492   0.2616   0.0817   0.1836   0.1135   0.3456   0.1177   3.8732   1.2703   5.3964   1.1275 -1.523210 1.698472 
1 1 1   10   36   39 o   4.5265   0.8195   0.2452   0.0748   0.2081   0.1016   0.2891   0.1105   4.1414   1.1730   4.9117   1.1448 -0.7702365 1.639070 
1 1 1   10   36   40 o   5.3634   0.6857   0.3276   0.0708   0.3167   0.0981   0.3395   0.1024   5.2708   0.9664   5.4560   0.9730 -0.1852431 1.371379 
1 1 1   10   36   41 o   2.9996   0.8013   0.0851   0.0684   0.1322   0.0959   0.0363   0.0975   3.3875   1.1669   2.6117   1.0984 0.7757480 1.602573 
1 1 1   10   36   42 o   2.6105   0.7746   0.0360   0.0685   0.0193   0.0957   0.0536   0.0982   2.4828   1.0676   2.7383   1.1226 -0.2555406 1.549233 
1 1 1   10   36   43 o   2.4682   0.7331   0.0263   0.0619   0.0554   0.0891  -0.0008   0.0862   2.6796   1.0801   2.2569   0.9917 0.4226398 1.466298 
1 1 1   10   36   44 o   2.7851   0.7218   0.0575   0.0594   0.1426   0.0850  -0.0236   0.0830   3.4866   1.0955   2.0837   0.9402 1.402943 1.443611 
1 1 1   10   36   45 o   3.4429   0.7017   0.1358   0.0520   0.1017   0.0722   0.1727   0.0750   3.0228   1.0128   3.8630   0.9715 -0.8402088 1.403386 
1 1 1   10   36   46 o   2.1906   0.6526   0.0181   0.0491   0.0305   0.0671   0.0039   0.0719   2.2668   0.9285   2.1144   0.9174 0.1523852 1.305288 
1 1 1   10   36   47 o   4.0346   0.5543   0.1771   0.0428   0.1550   0.0564   0.2070   0.0657   3.7383   0.7801   4.3310   0.7877 -0.5926600 1.108616 
1 1 1   10   36   48 o   3.7008   0.5236   0.1484   0.0380   0.1055   0.0519   0.1977   0.0557   3.0654   0.8274   4.3362   0.6418 -1.270833 1.047139 
1 1 1   10   36   49 o   2.0200   0.6103  -0.0018   0.0451  -0.0370   0.0614   0.0395   0.0666   1.6981   0.7815   2.3419   0.9377 -0.6437737 1.220645 
1 1 1   10   37    0 o   6.8384   1.8075   0.6552   0.3246   0.6552   0.3246   0.6552   0.3246   6.8384   2.5562   6.8384   2.5562 0.000000 0.000000 
1 1 1   10   37    1 o   16.839   0.7326   2.8943   0.2466   2.9206   0.3552   2.8699   0.3426   16.908   1.0505   16.770   1.0215 0.1377735 1.465223 
1 1 1   10   37    2 o   10.619   1.1127   1.1827   0.2359   1.2720   0.3360   1.0959   0.3312   11.030   1.5232   10.208   1.6224 0.8214178 2.225389 
1 1 1   10   37    3 o   16.127   0.7877   2.6515   0.2529   3.0311   0.3709   2.3216   0.3458   17.213   1.0774   15.041   1.1495 2.172008 1.575458 
1 1 1   10   37    4 o   11.724   1.0430   1.4360   0.2440   1.4020   0.3543   1.4666   0.3365   11.573   1.5309   11.874   1.4170 -0.3016205 2.086034 
1 1 1   10   37    5 o   5.9522   1.5972   0.3154   0.2608   0.3265   0.3923   0.3065   0.3492   6.0700   2.3176   5.8343   2.1985 0.2356849 3.194429 
1 1 1   10   37    6 o   17.994   0.7576   3.3129   0.2725   3.3651   0.3923   3.2642   0.3788   18.127   1.0821   17.862   1.0605 0.2655144 1.515117 
1 1 1   10   37    7 o   5.9737   1.5609   0.3192   0.2550   0.1515   0.3610   0.4862   0.3603   5.2367   2.1504   6.7106   2.2631 -1.473979 3.121814 
1 1 1   10   37    8 o   9.0729   1.4060   0.9213   0.2480   0.9564   0.3596   0.8896   0.3423   9.2335   2.0037   8.9123   1.9730 0.3211861 2.812087 
1 1 1   10   37    9 o   6.2843   1.5091   0.4128   0.2345   0.2497   0.3413   0.5588   0.3229   5.5207   2.1487   7.0479   2.1195 -1.527214 3.018159 
1 1 1   10   37   10 o   11.896   0.8871   1.4684   0.2108   1.3901   0.2980   1.5468   0.2983   11.567   1.2883   12.226   1.2200 -0.6584549 1.774236 
1 1 1   10   37   11 o   13.878   0.7611   1.9882   0.2099   2.2429   0.2971   1.7346   0.2965   14.793   1.0043   12.962   1.1438 1.830833 1.522110 
1 1 1   10   37   12 o   3.7954   1.2049  -0.1640   0.2016   0.0708   0.2841  -0.4024   0.2863   4.4517   1.8736   3.1391   1.5155 1.312625 2.409805 
1 1 1   10   37   13 o   12.818   0.7893   1.6955   0.2020   1.8430   0.2935   1.5629   0.2784   13.353   1.0991   12.284   1.1331 1.069168 1.578608 
1 1 1   10   37   14 o   8.3864   1.1663   0.7824   0.1905   1.0540   0.2730   0.5245   0.2660   9.9957   1.3654   6.7772   1.8912 3.218525 2.332597 
1 1 1   10   37   15 o   7.8432   1.2021   0.6914   0.1832   0.6766   0.2580   0.7065   0.2602   7.7525   1.7098   7.9340   1.6901 -0.1815586 2.404141 
1 1 1   10   37   16 o   13.426   0.6867   1.8586   0.1843   1.8972   0.2583   1.8186   0.2630   13.576   0.9515   13.276   0.9905 0.2999315 1.373471 
1 1 1   10   37   17 o   11.713   0.8067   1.4427   0.1873   1.2593   0.2688   1.6159   0.2613   10.944   1.2279   12.481   1.0466 -1.536557 1.613442 
1 1 1   10   37   18 o   11.878   0.7304   1.4613   0.1729   1.3039   0.2386   1.6355   0.2510   11.191   1.0660   12.564   0.9988 -1.373065 1.460790 
1 1 1   10   37   19 o   15.630   0.5613   2.5006   0.1754   2.5612   0.2531   2.4446   0.2431   15.809   0.8006   15.451   0.7868 0.3577890 1.122518 
1 1 1   10   37   20 o   4.3639   1.2110   0.1127   0.1671   0.2956   0.2370  -0.0681   0.2357   5.2102   1.8305   3.5177   1.5858 1.692444 2.421920 
1 1 1   10   37   21 o   6.8797   1.1407   0.5459   0.1544   0.5550   0.2167   0.5365   0.2199   6.9503   1.5925   6.8092   1.6335 0.1410522 2.281327 
1 1 1   10   37   22 o   7.9454   0.9603   0.6956   0.1478   0.5844   0.2058   0.8141   0.2124   7.1719   1.4849   8.7189   1.2180 -1.547030 1.920511 
1 1 1   10   37   23 o   8.9017   0.8675   0.8468   0.1538   0.7503   0.2081   0.9628   0.2282   8.3363   1.2479   9.4670   1.2054 -1.130626 1.734989 
1 1 1   10   37   24 o   9.7781   0.7064   1.0111   0.1375   1.1169   0.1942   0.9047   0.1947   10.321   0.9406   9.2347   1.0541 1.086720 1.412763 
1 1 1   10   37   25 o   4.0881   1.1194   0.1530   0.1305   0.1312   0.1811   0.1766   0.1882   3.9375   1.5566   4.2387   1.6091 -0.3012202 2.238738 
1 1 1   10   37   26 o   4.6217   1.1244   0.2414   0.1264   0.2133   0.1774   0.2704   0.1800   4.4200   1.5807   4.8233   1.5996 -0.4032636 2.248851 
1 1 1   10   37   27 o   10.866   0.5677   1.2309   0.1233   1.2232   0.1722   1.2389   0.1767   10.835   0.7948   10.896   0.8107 -0.6027317E-01 1.135319 
1 1 1   10   37   28 o   5.2585   0.9962   0.3235   0.1136   0.1841   0.1580   0.4730   0.1636   4.1192   1.4896   6.3978   1.3231 -2.278519 1.992389 
1 1 1   10   37   29 o   4.0215   1.0185   0.1704   0.1066   0.1012   0.1463   0.2489   0.1557   3.4810   1.3916   4.5620   1.4875 -1.081011 2.036940 
1 1 1   10   37   30 o   3.9159   1.0332   0.1683   0.1087   0.1613   0.1587   0.1746   0.1492   3.8828   1.4766   3.9490   1.4456 -0.6610870E-01 2.066396 
1 1 1   10   37   31 o   3.2190   0.9414   0.0736   0.0990   0.0493   0.1355   0.1014   0.1450   3.0371   1.2868   3.4009   1.3746 -0.3638084 1.882891 
1 1 1   10   37   32 o   5.4334   0.8815   0.3565   0.0938   0.3157   0.1279   0.4040   0.1381   5.0764   1.2632   5.7904   1.2297 -0.7139621 1.762928 
1 1 1   10   37   33 o   8.1074   0.5920   0.7137   0.0934   0.7105   0.1195   0.7188   0.1499   8.1604   0.7322   8.0545   0.9306 0.1059189 1.184088 
1 1 1   10   37   34 o   3.4655   0.9178   0.1345   0.0858   0.1375   0.1166   0.1308   0.1269   3.4776   1.2775   3.4534   1.3181 0.2415299E-01 1.835571 
1 1 1   10   37   35 o   2.8788   0.8539   0.0520   0.0835   0.0730   0.1160   0.0294   0.1203   2.9965   1.2227   2.7612   1.1923 0.2352502 1.707800 
1 1 1   10   37   36 o   3.3441   0.8744   0.1230   0.0782   0.1460   0.1089   0.0984   0.1124   3.5324   1.2408   3.1558   1.2323 0.3765273 1.748740 
1 1 1   10   37   37 o   2.5621   0.7874   0.0156   0.0751   0.0121   0.1055   0.0192   0.1070   2.5348   1.1057   2.5894   1.1213 -0.5461216E-01 1.574766 
1 1 1   10   37   38 o   3.1522   0.8537   0.0973   0.0754   0.0687   0.1010   0.1334   0.1133   2.8686   1.1524   3.4358   1.2598 -0.5672119 1.707377 
1 1 1   10   37   39 o   4.8134   0.7580   0.2726   0.0711   0.2711   0.1022   0.2740   0.0990   4.7883   1.0909   4.8385   1.0528 -0.5018425E-01 1.516037 
1 1 1   10   37   40 o   3.1724   0.8255   0.0940   0.0765  -0.0025   0.1123   0.1773   0.1044   2.5202   1.1174   3.8246   1.2155 -1.304385 1.651047 
1 1 1   10   37   41 o   4.7934   0.6972   0.2783   0.0652   0.1689   0.0982   0.3645   0.0872   3.7491   1.1776   5.8378   0.7467 -2.088700 1.394411 
1 1 1   10   37   42 o   2.5962   0.7368   0.0500   0.0591   0.0286   0.0841   0.0708   0.0830   2.4311   1.0211   2.7614   1.0626 -0.3303387 1.473696 
1 1 1   10   37   43 o   2.3186   0.6945   0.0182   0.0566   0.0412   0.0779  -0.0076   0.0824   2.4667   1.0034   2.1705   0.9603 0.2961535 1.388906 
1 1 1   10   37   44 o   2.3702   0.6599   0.0365   0.0478   0.0011   0.0660   0.0755   0.0692   2.0172   0.8772   2.7233   0.9861 -0.7061071 1.319838 
1 1 1   10   37   45 o   2.2366   0.6428   0.0296   0.0456   0.0114   0.0648   0.0475   0.0642   2.0790   0.8857   2.3942   0.9319 -0.3152792 1.285639 
1 1 1   10   37   46 o   2.0661   0.6139   0.0161   0.0430   0.0190   0.0588   0.0129   0.0630   2.0649   0.8598   2.0673   0.8767 -0.2332449E-02 1.227900 
1 1 1   10   38    0 o   2.8519   1.3774  -0.1247   0.3290  -0.1247   0.3290  -0.1247   0.3290   2.8519   1.9479   2.8519   1.9479 0.000000 0.000000 
1 1 1   10   38    1 o   12.307   1.0777   1.6246   0.2649   1.7210   0.3744   1.5279   0.3748   12.700   1.4741   11.915   1.5727 0.7852592 2.155499 
1 1 1   10   38    2 o   9.7725   1.2959   1.0812   0.2454   1.2132   0.3360   0.9304   0.3591   10.610   1.5833   8.9349   2.0519 1.675255 2.591750 
1 1 1   10   38    3 o   7.4535   1.4761   0.6518   0.2290   0.6050   0.3205   0.7006   0.3274   7.1839   2.0997   7.7230   2.0752 -0.5390973 2.952146 
1 1 1   10   38    4 o   7.3195   1.4366   0.6253   0.2179   0.6674   0.3135   0.5861   0.3030   7.5524   2.0312   7.0865   2.0320 0.4659004 2.873157 
1 1 1   10   38    5 o   7.9071   1.2442   0.7095   0.1919   0.7298   0.2691   0.6885   0.2736   8.0404   1.7233   7.7738   1.7950 0.2665300 2.488358 
1 1 1   10   38    6 f   10.839   0.9523   1.2811   0.1993   1.0082   0.2989   1.4997   0.2674   9.6725   1.5450   12.006   1.1138 -2.333799 1.904630 
1 1 1   10   38    7 o   8.5267   1.1169   0.8001   0.1860   0.8842   0.2629   0.7158   0.2633   9.0938   1.4453   7.9595   1.7033 1.134371 2.233830 
1 1 1   10   38    8 o   8.1136   1.1830   0.7380   0.1855   0.6696   0.2541   0.8160   0.2714   7.6894   1.6976   8.5379   1.6480 -0.8484731 2.365978 
1 1 1   10   38    9 o   12.968   0.6978   1.7394   0.1802   1.9436   0.2580   1.5447   0.2519   13.732   0.9394   12.204   1.0321 1.527479 1.395584 
1 1 1   10   38   10 o   6.5140   1.3133   0.4910   0.1792   0.4659   0.2458   0.5194   0.2618   6.3503   1.8334   6.6776   1.8808 -0.3272934 2.626502 
1 1 1   10   38   11 o   5.0893   1.3031   0.2662   0.1710   0.2692   0.2386   0.2630   0.2451   5.0972   1.8321   5.0813   1.8537 0.1588726E-01 2.606278 
1 1 1   10   38   12 o   12.027   0.7100   1.5066   0.1703   1.6291   0.2399   1.3823   0.2417   12.542   0.9563   11.512   1.0498 1.029822 1.420077 
1 1 1   10   38   13 o   10.411   0.7882   1.1379   0.1640   1.0885   0.2285   1.1904   0.2355   10.174   1.1232   10.648   1.1061 -0.4733896 1.576362 
1 1 1   10   38   14 o   10.562   0.7590   1.1705   0.1603   1.2019   0.2284   1.1399   0.2251   10.705   1.0666   10.419   1.0801 0.2859783 1.518004 
1 1 1   10   38   15 o   4.2473   1.1941   0.1308   0.1559   0.0378   0.2224   0.2207   0.2185   3.8004   1.6307   4.6941   1.7448 -0.8937199 2.388195 
1 1 1   10   38   16 o   9.1322   0.8502   0.8909   0.1551   0.9466   0.2212   0.8370   0.2176   9.4272   1.1730   8.8372   1.2312 0.5900316 1.700495 
1 1 1   10   38   17 o   12.791   0.5920   1.6934   0.1514   1.6777   0.2167   1.7084   0.2115   12.725   0.8514   12.856   0.8228 -0.1304693 1.183992 
1 1 1   10   38   18 o   4.9533   1.1759   0.2726   0.1412   0.3616   0.2005   0.1849   0.1989   5.5416   1.6708   4.3650   1.6551 1.176558 2.351794 
1 1 1   10   38   19 o   7.6087   0.9238   0.6401   0.1378   0.6265   0.1936   0.6541   0.1963   7.4655   1.3459   7.7520   1.2658 -0.2865133 1.847663 
1 1 1   10   38   20 o   3.8842   1.1232   0.1048   0.1388   0.1320   0.1967   0.0778   0.1960   4.0246   1.6118   3.7437   1.5649 0.2808487 2.246493 
1 1 1   10   38   21 f   3.7100   1.0760   0.0851   0.1299   0.1485   0.1829   0.0206   0.1845   4.0330   1.5721   3.3870   1.4696 0.6459095 2.152074 
1 1 1   10   38   22 o   3.6289   1.0096   0.0348   0.1249  -0.1676   0.1747   0.2467   0.1787   2.6167   1.2403   4.6410   1.5934 -2.024235 2.019242 
1 1 1   10   38   23 o   13.769   0.4842   1.9709   0.1322   2.1933   0.1837   1.7320   0.1904   14.614   0.6285   12.923   0.7366 1.690521 0.9683127 
1 1 1   10   38   24 o   2.8442   0.9137  -0.0612   0.1149  -0.0023   0.1599  -0.1240   0.1652   3.0520   1.3457   2.6365   1.2363 0.4154720 1.827371 
1 1 1   10   38   25 o   14.295   0.4260   2.1052   0.1217   2.0710   0.1749   2.1372   0.1694   14.173   0.6172   14.418   0.5874 -0.2450256 0.8520287 
1 1 1   10   38   26 o   2.9516   0.9078   0.0091   0.1025   0.0648   0.1413  -0.0529   0.1491   3.2004   1.3326   2.7028   1.2330 0.4975872 1.815520 
1 1 1   10   38   27 o   4.5303   0.9801   0.2487   0.0977   0.2016   0.1319   0.3059   0.1454   4.0988   1.3693   4.9617   1.4025 -0.8628907 1.960145 
1 1 1   10   38   28 o   3.0432   0.9072   0.0571   0.0944   0.0597   0.1298   0.0542   0.1374   3.0329   1.2709   3.0536   1.2950 -0.2069545E-01 1.814465 
1 1 1   10   38   29 o   8.3379   0.5778   0.7539   0.0961   0.7415   0.1405   0.7647   0.1316   8.2459   0.8521   8.4300   0.7807 -0.1840715 1.155652 
1 1 1   10   38   30 o   4.3376   0.9252   0.2369   0.0871   0.2505   0.1206   0.2220   0.1259   4.4776   1.2812   4.1977   1.3350 0.2799091 1.850346 
1 1 1   10   38   31 o   2.6406   0.8210   0.0097   0.0837   0.0046   0.1163   0.0151   0.1205   2.5950   1.1455   2.6863   1.1766 -0.9122133E-01 1.642099 
1 1 1   10   38   32 o   3.2563   0.8840   0.1092   0.0826   0.1406   0.1091   0.0672   0.1264   3.4864   1.2400   3.0261   1.2602 0.4602880 1.768030 
1 1 1   10   38   33 o   3.1703   0.8287   0.0978   0.0742   0.1655   0.1040   0.0276   0.1058   3.7114   1.2160   2.6292   1.1264 1.082176 1.657497 
1 1 1   10   38   34 o   2.9653   0.8283   0.0802   0.0726   0.0742   0.1051   0.0856   0.1004   2.9365   1.1772   2.9941   1.1656 -0.5758190E-01 1.656646 
1 1 1   10   38   35 f   4.4680   0.7320   0.2309   0.0701   0.1125   0.0970   0.3601   0.1013   3.2083   1.1666   5.7277   0.8845 -2.519351 1.463938 
1 1 1   10   38   36 o   4.1259   0.7860   0.2035   0.0663   0.1961   0.0945   0.2107   0.0932   4.0445   1.1266   4.2073   1.0965 -0.1627684 1.572073 
1 1 1   10   38   37 o   5.2252   0.5974   0.2974   0.0624   0.3002   0.0874   0.2944   0.0892   5.2576   0.8308   5.1928   0.8586 0.6483221E-01 1.194773 
1 1 1   10   38   38 o   2.5754   0.7447   0.0452   0.0610   0.0419   0.0861   0.0484   0.0864   2.5494   1.0489   2.6014   1.0573 -0.5195022E-01 1.489339 
1 1 1   10   38   39 o   2.4204   0.7051   0.0206   0.0579  -0.0309   0.0796   0.0785   0.0845   1.9993   0.9091   2.8414   1.0782 -0.8420531 1.410272 
1 1 1   10   38   40 o   3.5155   0.6635   0.1409   0.0524   0.2189   0.0737   0.0612   0.0745   4.4181   0.8645   2.6129   1.0067 1.805280 1.326991 
1 1 1   10   38   41 o   3.3942   0.6425   0.1212   0.0507   0.0354   0.0687   0.2236   0.0751   2.3256   0.9437   4.4628   0.8720 -2.137203 1.284903 
1 1 1   10   38   42 f   2.5609   0.6669   0.0578   0.0472   0.0199   0.0662   0.0970   0.0672   2.1654   0.9075   2.9565   0.9776 -0.7911055 1.333819 
1 1 1   10   38   43 o   2.6016   0.6594   0.0670   0.0444   0.0440   0.0631   0.0895   0.0626   2.3495   0.9221   2.8536   0.9430 -0.5041833 1.318875 
1 1 1   10   38   44 o   2.0202   0.6122   0.0051   0.0449  -0.0163   0.0645   0.0252   0.0625   1.8738   0.8377   2.1667   0.8930 -0.2928717 1.224391 
1 1 1   10   39    0 o   12.348   0.6694   1.5817   0.2311   1.5817   0.2311   1.5817   0.2311   12.348   0.9467   12.348   0.9467 0.000000 0.000000 
1 1 1   10   39    1 o   4.4415   1.2781   0.1440   0.1787   0.1443   0.2490   0.1438   0.2565   4.4238   1.7961   4.4592   1.8188 -0.3541279E-01 2.556139 
1 1 1   10   39    2 o   4.3673   1.2832   0.1170   0.1848   0.1000   0.2606   0.1343   0.2621   4.2897   1.7993   4.4449   1.8301 -0.1552958 2.566445 
1 1 1   10   39    3 o   10.181   0.9057   1.1155   0.1841   1.1396   0.2555   1.0893   0.2656   10.319   1.2380   10.042   1.3224 0.2768145 1.811474 
1 1 1   10   39    4 o   12.159   0.7255   1.5485   0.1753   1.3287   0.2428   1.7880   0.2534   11.227   1.0812   13.091   0.9678 -1.863961 1.451021 
1 1 1   10   39    5 o   5.8058   1.3313   0.3915   0.1767   0.4735   0.2655   0.3263   0.2368   6.2595   1.9299   5.3521   1.8346 0.9074073 2.662691 
1 1 1   10   39    6 o   5.6647   1.3075   0.3696   0.1720   0.2886   0.2335   0.4656   0.2542   5.1122   1.8149   6.2172   1.8827 -1.104927 2.615006 
1 1 1   10   39    7 o   13.383   0.6925   1.8871   0.1830   1.7835   0.2768   1.9674   0.2439   13.000   1.0647   13.765   0.8859 -0.7649746 1.385090 
1 1 1   10   39    8 o   16.044   0.5158   2.6487   0.1649   2.7326   0.2263   2.5536   0.2409   16.336   0.6925   15.752   0.7646 0.5844679 1.031581 
1 1 1   10   39    9 o   7.5274   1.0439   0.6444   0.1534   0.7341   0.2133   0.5483   0.2209   8.2213   1.2973   6.8336   1.6357 1.387694 2.087713 
1 1 1   10   39   10 o   6.5042   1.1552   0.4945   0.1496   0.4501   0.2003   0.5505   0.2249   6.1881   1.6054   6.8204   1.6616 -0.6322632 2.310433 
1 1 1   10   39   11 o   6.8500   1.0303   0.5455   0.1413   0.7562   0.1992   0.3325   0.2003   8.3810   1.1885   5.3190   1.6834 3.061952 2.060674 
1 1 1   10   39   12 o   5.3243   1.1606   0.3317   0.1392   0.4183   0.1970   0.2453   0.1967   5.9380   1.6159   4.7105   1.6665 1.227495 2.321272 
1 1 1   10   39   13 o   9.0118   0.7542   0.8653   0.1357   0.8033   0.1900   0.9300   0.1939   8.6663   1.0963   9.3573   1.0362 -0.6910124 1.508456 
1 1 1   10   39   14 o   9.9612   0.6639   1.0446   0.1323   1.0353   0.1869   1.0540   0.1872   9.9147   0.9423   10.008   0.9354 -0.9305096E-01 1.327772 
1 1 1   10   39   15 o   12.266   0.5449   1.5591   0.1336   1.5097   0.1869   1.6109   0.1912   12.065   0.7746   12.467   0.7667 -0.4022741 1.089840 
1 1 1   10   39   16 o   3.9070   1.0993   0.1203   0.1308   0.1916   0.1896   0.0557   0.1806   4.3045   1.6203   3.5094   1.4862 0.7951419 2.198654 
1 1 1   10   39   17 o   3.5607   1.0437   0.0758   0.1226   0.1137   0.1731   0.0377   0.1738   3.7566   1.5087   3.3647   1.4424 0.3918948 2.087332 
1 1 1   10   39   18 o   8.6589   0.7059   0.8048   0.1195   0.6075   0.1652   1.0211   0.1730   7.4780   1.1048   9.8398   0.8790 -2.361795 1.411760 
1 1 1   10   39   19 o   5.5980   0.9890   0.3793   0.1154   0.5108   0.1604   0.2380   0.1662   6.6899   1.2450   4.5061   1.5371 2.183815 1.978099 
1 1 1   10   39   20 o   3.6760   1.0281   0.1152   0.1136   0.1773   0.1655   0.0599   0.1561   4.0509   1.5159   3.3012   1.3892 0.7497272 2.056144 
1 1 1   10   39   21 o   6.8160   0.7976   0.5223   0.1045   0.4089   0.1441   0.6480   0.1517   5.9074   1.2571   7.7247   0.9819 -1.817359 1.595149 
1 1 1   10   39   22 o   2.8602   0.8982  -0.0062   0.1024  -0.0309   0.1391   0.0229   0.1513   2.6868   1.2144   3.0337   1.3237 -0.3469219 1.796334 
1 1 1   10   39   23 o   2.8670   0.8995   0.0034   0.1020   0.0173   0.1335  -0.0161   0.1583   2.8438   1.2421   2.8902   1.3015 -0.4637957E-01 1.799033 
1 1 1   10   39   24 o   9.7108   0.4753   0.9890   0.0920   0.9474   0.1245   1.0391   0.1367   9.4987   0.6551   9.9229   0.6888 -0.4241657 0.9505721 
1 1 1   10   39   25 o   3.8911   0.9161   0.1823   0.0897   0.2630   0.1232   0.0911   0.1309   4.5828   1.2899   3.1994   1.3012 1.383427 1.832238 
1 1 1   10   39   26 o   3.4210   0.9048   0.1244   0.0868   0.1819   0.1204   0.0622   0.1253   3.8539   1.3084   2.9880   1.2502 0.8658693 1.809685 
1 1 1   10   39   27 o   4.1302   0.8759   0.2051   0.0818   0.1284   0.1128   0.2904   0.1189   3.3930   1.2552   4.8674   1.2219 -1.474356 1.751753 
1 1 1   10   39   28 o   3.2217   0.8950   0.1029   0.0843   0.0934   0.1279   0.1102   0.1121   3.1991   1.2920   3.2444   1.2388 -0.4529715E-01 1.789945 
1 1 1   10   39   29 o   2.7319   0.8108   0.0406   0.0756   0.0704   0.1077   0.0116   0.1062   2.9249   1.1836   2.5389   1.1084 0.3859944 1.621569 
1 1 1   10   39   30 o   3.5387   0.8337   0.1242   0.0762   0.2481   0.1157   0.0295   0.1012   4.4780   1.2470   2.5995   1.1070 1.878526 1.667481 
1 1 1   10   39   31 o   5.8250   0.6911   0.3902   0.0762   0.4232   0.1001   0.3447   0.1176   6.2608   0.7995   5.3893   1.1274 0.8715377 1.382118 
1 1 1   10   39   32 f   3.0592   0.8227   0.0946   0.0697   0.1013   0.0997   0.0882   0.0974   3.1206   1.1750   2.9977   1.1517 0.1229112 1.645362 
1 1 1   10   39   33 o   2.9361   0.8038   0.0801   0.0682   0.1067   0.0951   0.0521   0.0978   3.1487   1.1543   2.7236   1.1188 0.4251111 1.607539 
1 1 1   10   39   34 o   2.7943   0.7785   0.0668   0.0646   0.0436   0.0924   0.0891   0.0904   2.6178   1.0829   2.9707   1.1187 -0.3529382 1.556958 
1 1 1   10   39   35 o   4.4651   0.6839   0.2291   0.0593   0.2403   0.0842   0.2181   0.0835   4.5858   0.9502   4.3444   0.9840 0.2413821 1.367889 
1 1 1   10   39   36 o   2.3843   0.6715   0.0153   0.0547  -0.0649   0.0773   0.0958   0.0774   1.7945   0.8422   2.9740   1.0461 -1.179522 1.343033 
1 1 1   10   39   37 o   2.4755   0.6948   0.0479   0.0513   0.0431   0.0727   0.0527   0.0724   2.4339   0.9775   2.5171   0.9877 -0.8322763E-01 1.389656 
1 1 1   10   39   38 o   2.2490   0.6470   0.0207   0.0484   0.0664   0.0683  -0.0256   0.0687   2.6214   0.9752   1.8767   0.8505 0.7446499 1.293955 
1 1 1   10   39   39 o   3.8356   0.5751   0.1623   0.0437   0.1238   0.0607   0.2036   0.0630   3.2978   0.8971   4.3734   0.7198 -1.075593 1.150143 
1 1 1   10   39   40 o   2.6963   0.6482   0.0776   0.0418   0.0729   0.0585   0.0825   0.0599   2.6335   0.9106   2.7591   0.9227 -0.1256061 1.296383 
1 1 1   10   39   41 o   1.7910   0.5644  -0.0172   0.0415  -0.0380   0.0586   0.0038   0.0589   1.6448   0.7594   1.9373   0.8352 -0.2924739 1.128809 
1 1 1   10   40    0 o   9.4516   0.7112   0.9504   0.1863   0.9504   0.1863   0.9504   0.1863   9.4516   1.0057   9.4516   1.0057 0.000000 0.000000 
1 1 1   10   40    1 o   7.5853   0.8814   0.6398   0.1301   0.5869   0.1864   0.6899   0.1816   7.1809   1.3474   7.9898   1.1366 -0.8089395 1.762764 
1 1 1   10   40    2 o   8.4964   0.8194   0.7909   0.1318   0.5806   0.1816   1.0248   0.1916   7.1581   1.3181   9.8347   0.9739 -2.676659 1.638857 
1 1 1   10   40    3 o   4.7967   1.1506   0.2669   0.1318   0.2758   0.1837   0.2573   0.1893   4.8586   1.6158   4.7347   1.6385 0.1238704 2.301224 
1 1 1   10   40    4 o   7.2721   0.9176   0.5927   0.1304   0.6114   0.1813   0.5727   0.1878   7.4774   1.2120   7.0669   1.3781 0.4105654 1.835283 
1 1 1   10   40    5 o   10.646   0.6281   1.1910   0.1337   1.2001   0.1875   1.1816   0.1907   10.694   0.8769   10.598   0.8995 0.9586334E-01 1.256215 
1 1 1   10   40    6 o   3.3543   1.0598  -0.0346   0.1481  -0.1246   0.2147   0.0470   0.2045   3.0850   1.4355   3.6235   1.5594 -0.5384357 2.119548 
1 1 1   10   40    7 o   4.5065   1.1570   0.2240   0.1365   0.2721   0.1874   0.1696   0.1993   4.8158   1.6321   4.1972   1.6404 0.6186037 2.313990 
1 1 1   10   40    8 o   4.2964   1.2122   0.1216   0.1620   0.3286   0.2560  -0.0168   0.2093   5.2019   1.8947   3.3909   1.5127 1.810966 2.424479 
1 1 1   10   40    9 o   9.5532   0.7573   0.9879   0.1440   1.0197   0.1966   0.9511   0.2115   9.7605   1.0070   9.3460   1.1314 0.4145164 1.514651 
1 1 1   10   40   10 o   6.6967   1.0148   0.5295   0.1320   0.4844   0.1883   0.5730   0.1851   6.3594   1.5028   7.0339   1.3642 -0.6744766 2.029626 
1 1 1   10   40   11 o   4.4625   1.1138   0.2204   0.1307   0.3248   0.1816   0.1084   0.1881   5.1483   1.5981   3.7767   1.5518 1.371572 2.227567 
1 1 1   10   40   12 o   3.2585   1.0002   0.0249   0.1219   0.0599   0.1637  -0.0186   0.1827   3.3658   1.4197   3.1512   1.4093 0.2145591 2.000405 
1 1 1   10   40   13 o   5.5798   1.0321   0.3775   0.1164   0.3556   0.1600   0.4021   0.1697   5.4126   1.4487   5.7471   1.4706 -0.3344536 2.064296 
1 1 1   10   40   14 o   3.5890   1.0007   0.0930   0.1128  -0.0148   0.1563   0.2101   0.1630   2.9308   1.3073   4.2473   1.5155 -1.316506 2.001393 
1 1 1   10   40   15 o   4.6387   1.0480   0.2632   0.1109   0.2160   0.1540   0.3141   0.1597   4.2553   1.4772   5.0220   1.4869 -0.7666888 2.095947 
1 1 1   10   40   16 o   5.1412   1.0401   0.3315   0.1127   0.3676   0.1621   0.2978   0.1568   5.4158   1.4622   4.8666   1.4796 0.5491261 2.080251 
1 1 1   10   40   17 o   7.6586   0.6473   0.6378   0.0991   0.6157   0.1389   0.6607   0.1414   7.5176   0.9241   7.7996   0.9067 -0.2820001 1.294649 
1 1 1   10   40   18 o   4.1556   0.9091   0.1820   0.0991   0.0113   0.1367   0.3708   0.1438   2.8280   1.2459   5.4831   1.3242 -2.655073 1.818237 
1 1 1   10   40   19 o   5.7681   0.8494   0.3847   0.0965   0.2768   0.1269   0.5328   0.1487   4.7079   1.3041   6.8283   1.0887 -2.120404 1.698851 
1 1 1   10   40   20 o   3.7956   0.9400   0.1677   0.0930   0.0868   0.1316   0.2484   0.1315   3.1773   1.3004   4.4139   1.3578 -1.236595 1.880096 
1 1 1   10   40   21 o   3.2524   0.8991   0.1004   0.0880   0.1546   0.1213   0.0400   0.1280   3.6256   1.3058   2.8791   1.2363 0.7464936 1.798248 
1 1 1   10   40   22 o   2.7728   0.8429   0.0311   0.0844   0.0100   0.1170   0.0539   0.1219   2.6298   1.1557   2.9158   1.2274 -0.2860205 1.685806 
1 1 1   10   40   23 o   5.6864   0.8158   0.3986   0.0884   0.4580   0.1141   0.3091   0.1399   6.4609   0.8828   4.9118   1.3721 1.549100 1.631604 
1 1 1   10   40   24 o   4.1152   0.8350   0.2009   0.0775   0.1102   0.1073   0.2995   0.1119   3.2265   1.2180   5.0040   1.1425 -1.777495 1.669975 
1 1 1   10   40   25 o   3.0813   0.7944   0.0648   0.0753   0.1947   0.1073  -0.0608   0.1055   3.9885   1.2267   2.1741   1.0096 1.814418 1.588734 
1 1 1   10   40   26 o   2.7898   0.8220   0.0494   0.0762   0.0655   0.1108   0.0351   0.1049   2.9128   1.1930   2.6669   1.1311 0.2459536 1.643962 
1 1 1   10   40   27 o   6.9344   0.5836   0.5158   0.0779   0.7178   0.1168   0.3535   0.1047   8.2174   0.7107   5.6514   0.9259 2.566001 1.167197 
1 1 1   10   40   28 o   3.2863   0.8539   0.1178   0.0736   0.1327   0.1083   0.1050   0.1004   3.4174   1.2338   3.1552   1.1807 0.2621047 1.707766 
1 1 1   10   40   29 o   2.3616   0.7490  -0.0167   0.0735  -0.0147   0.1049  -0.0186   0.1029   2.3820   1.0664   2.3411   1.0520 0.4095697E-01 1.497998 
1 1 1   10   40   30 o   4.9688   0.6569   0.2796   0.0629   0.2807   0.0893   0.2785   0.0885   4.9775   0.9312   4.9602   0.9268 0.1730013E-01 1.313808 
1 1 1   10   40   31 o   2.5771   0.7490   0.0412   0.0626   0.0665   0.0889   0.0161   0.0883   2.7671   1.0916   2.3871   1.0259 0.3799555 1.498015 
1 1 1   10   40   32 o   3.1780   0.7434   0.1137   0.0556   0.1362   0.0790   0.0915   0.0784   3.4208   1.0521   2.9351   1.0505 0.4856663 1.486704 
1 1 1   10   40   33 o   3.1652   0.7253   0.1129   0.0530   0.1351   0.0758   0.0918   0.0741   3.4112   1.0275   2.9192   1.0239 0.4920611 1.450586 
1 1 1   10   40   34 o   3.8870   0.6371   0.1721   0.0488   0.1443   0.0685   0.2007   0.0696   3.5409   0.9478   4.2331   0.8516 -0.6922002 1.274178 
1 1 1   10   40   35 o   3.3052   0.6698   0.1247   0.0468   0.1424   0.0674   0.1083   0.0650   3.5202   0.9392   3.0902   0.9552 0.4299634 1.339590 
1 1 1   10   40   36 o   2.0457   0.6036  -0.0198   0.0473  -0.0998   0.0656   0.0666   0.0682   1.4688   0.7124   2.6227   0.9747 -1.153910 1.207294 
1 1 1   10   40   37 o   2.7701   0.6448   0.0835   0.0418   0.0689   0.0599   0.0974   0.0584   2.5933   0.9190   2.9469   0.9047 -0.3535378 1.289632 
1 1 1   10   40   38 o   1.8010   0.5672  -0.0139   0.0415  -0.0135   0.0587  -0.0143   0.0586   1.8047   0.8032   1.7973   0.8011 0.7419348E-02 1.134422 
1 1 1   10   41    0 o   5.4672   1.1149   0.3909   0.1494   0.3909   0.1494   0.3909   0.1494   5.4672   1.5767   5.4672   1.5767 0.000000 0.000000 
1 1 1   10   41    1 o   8.1716   0.6612   0.7192   0.1059   0.5475   0.1443   0.9194   0.1558   7.0589   1.0220   9.2843   0.8392 -2.225410 1.322352 
1 1 1   10   41    2 o   3.4567   0.9523   0.0684   0.1087   0.2268   0.1520  -0.0972   0.1554   4.3241   1.4699   2.5893   1.2112 1.734863 1.904663 
1 1 1   10   41    3 o   5.2890   0.9771   0.3436   0.1049   0.3736   0.1463   0.3119   0.1506   5.5642   1.3307   5.0139   1.4311 0.5503225 1.954173 
1 1 1   10   41    4 o   4.8126   1.0199   0.2878   0.1060   0.2652   0.1479   0.3117   0.1521   4.6242   1.4433   5.0009   1.4415 -0.3767323 2.039851 
1 1 1   10   41    5 o   4.3472   1.0191   0.2318   0.1034   0.2440   0.1439   0.2188   0.1487   4.4495   1.4286   4.2449   1.4537 0.2046475 2.038160 
1 1 1   10   41    6 o   2.9081   0.9078   0.0004   0.1049  -0.0447   0.1484   0.0454   0.1482   2.7053   1.2330   3.1108   1.3328 -0.4055076 1.815698 
1 1 1   10   41    7 o   2.9739   0.9183   0.0212   0.1034   0.0034   0.1444   0.0400   0.1483   2.8712   1.2706   3.0765   1.3261 -0.2053549 1.836565 
1 1 1   10   41    8 o   5.4774   0.9075   0.3646   0.0999   0.2550   0.1387   0.4828   0.1440   4.5185   1.3953   6.4363   1.1609 -1.917859 1.815065 
1 1 1   10   41    9 o   4.1173   1.0059   0.2085   0.1039   0.1431   0.1548   0.2621   0.1401   3.6745   1.4434   4.5602   1.4014 -0.8856654 2.011808 
1 1 1   10   41   10 o   3.7054   1.0074   0.1499   0.1083   0.2017   0.1459   0.0865   0.1616   4.0472   1.4349   3.3637   1.4142 0.6834579 2.014721 
1 1 1   10   41   11 o   3.8892   0.9982   0.1825   0.1016   0.2189   0.1404   0.1424   0.1474   4.1653   1.4125   3.6131   1.4107 0.5522041 1.996338 
1 1 1   10   41   12 o   8.5081   0.6069   0.7902   0.1030   0.7872   0.1412   0.7936   0.1507   8.5149   0.8291   8.5014   0.8864 0.1350880E-01 1.213703 
1 1 1   10   41   13 o   4.7270   0.9860   0.2891   0.0997   0.3032   0.1379   0.2735   0.1445   4.8714   1.3623   4.5827   1.4258 0.2887239 1.971972 
1 1 1   10   41   14 o   3.4992   0.9460   0.1151   0.1009   0.0012   0.1441   0.2245   0.1412   2.8090   1.2540   4.1894   1.4168 -1.380360 1.891993 
1 1 1   10   41   15 o   3.9058   0.9743   0.1860   0.0967   0.1357   0.1370   0.2359   0.1365   3.5191   1.3629   4.2925   1.3928 -0.7733860 1.948682 
1 1 1   10   41   16 o   4.3957   0.9591   0.2424   0.0959   0.3223   0.1385   0.1689   0.1328   5.0373   1.3476   3.7542   1.3652 1.283106 1.918274 
1 1 1   10   41   17 o   13.536   0.3901   1.9052   0.1054   1.8310   0.1520   1.9738   0.1462   13.263   0.5730   13.810   0.5294 -0.5473766 0.7801562 
1 1 1   10   41   18 o   4.6261   0.8734   0.2655   0.0830   0.2960   0.1142   0.2314   0.1208   4.9531   1.1700   4.2990   1.2970 0.6540313 1.746737 
1 1 1   10   41   19 o   3.4338   0.8884   0.1330   0.0801   0.1508   0.1125   0.1147   0.1142   3.5794   1.2609   3.2882   1.2519 0.2912271 1.776782 
1 1 1   10   41   20 o   5.7332   0.7116   0.3727   0.0799   0.3989   0.1166   0.3495   0.1096   5.9706   0.9768   5.4959   1.0352 0.4746833 1.423263 
1 1 1   10   41   21 o   3.7524   0.8597   0.1694   0.0745   0.1974   0.1050   0.1410   0.1058   4.0220   1.2086   3.4828   1.2230 0.5392516 1.719411 
1 1 1   10   41   22 o   3.0915   0.8610   0.0889   0.0790   0.1165   0.1111   0.0607   0.1123   3.2918   1.2399   2.8911   1.1949 0.4006939 1.721907 
1 1 1   10   41   23 o   2.7919   0.8364   0.0428   0.0807   0.0472   0.1086   0.0375   0.1205   2.7749   1.1627   2.8088   1.2026 -0.3381491E-01 1.672772 
1 1 1   10   41   24 o   2.4602   0.7562   0.0013   0.0712   0.0516   0.1019  -0.0466   0.0994   2.7536   1.1383   2.1668   0.9959 0.5868344 1.512476 
1 1 1   10   41   25 o   2.2810   0.7228  -0.0215   0.0689   0.0114   0.0978  -0.0538   0.0971   2.4556   1.0679   2.1063   0.9744 0.3492899 1.445650 
1 1 1   10   41   26 o   5.2822   0.6711   0.3134   0.0690   0.3671   0.1001   0.2647   0.0952   5.7953   0.8633   4.7691   1.0278 1.026178 1.342296 
1 1 1   10   41   27 o   6.2673   0.4778   0.4152   0.0598   0.4491   0.0852   0.3824   0.0838   6.5305   0.6527   6.0040   0.6981 0.5265532 0.9556626 
1 1 1   10   41   28 o   2.2839   0.6976   0.0084   0.0589  -0.0139   0.0865   0.0276   0.0804   2.1821   0.9730   2.3856   1.0000 -0.2035069 1.395232 
1 1 1   10   41   29 o   2.1481   0.6636  -0.0039   0.0548   0.0240   0.0781  -0.0310   0.0769   2.3346   0.9824   1.9616   0.8923 0.3729244 1.327169 
1 1 1   10   41   30 o   2.2115   0.6555   0.0013   0.0528   0.0646   0.0753  -0.0599   0.0741   2.6512   1.0145   1.7717   0.8303 0.8794668 1.310970 
1 1 1   10   41   31 o   3.9575   0.6038   0.1762   0.0479   0.1131   0.0672   0.2416   0.0684   3.1508   0.9713   4.7643   0.7177 -1.613483 1.207653 
1 1 1   10   41   32 o   3.7148   0.6285   0.1564   0.0466   0.1942   0.0673   0.1215   0.0645   4.1702   0.8359   3.2594   0.9388 0.9107220 1.256991 
1 1 1   10   41   33 o   2.8292   0.6683   0.0844   0.0460   0.1186   0.0657   0.0516   0.0644   3.2218   0.9536   2.4367   0.9365 0.7851393 1.336522 
1 1 1   10   41   34 o   2.2382   0.6361   0.0312   0.0444   0.0090   0.0628   0.0534   0.0628   2.0338   0.8694   2.4425   0.9288 -0.4086416 1.272263 
1 1 1   10   41   35 o   2.2044   0.6126   0.0271   0.0423  -0.0134   0.0593   0.0688   0.0602   1.8149   0.8076   2.5939   0.9213 -0.7790617 1.225179 
1 1 1   10   42    0 o   2.2749   0.9954   0.0653   0.1235   0.0653   0.1235   0.0653   0.1235   2.2749   1.4076   2.2749   1.4076 0.000000 0.000000 
1 1 1   10   42    1 o   7.9707   0.5475   0.6827   0.0873   0.6742   0.1219   0.6916   0.1249   7.9234   0.7695   8.0180   0.7790 -0.9464693E-01 1.094952 
1 1 1   10   42    2 o   2.9376   0.8769   0.0507   0.0891   0.0185   0.1251   0.0839   0.1269   2.7424   1.2000   3.1328   1.2789 -0.3903975 1.753744 
1 1 1   10   42    3 o   3.3337   0.9112   0.1165   0.0864   0.1080   0.1206   0.1254   0.1239   3.2640   1.2757   3.4033   1.3014 -0.1393287 1.822366 
1 1 1   10   42    4 o   2.9197   0.8668   0.0543   0.0859   0.0748   0.1221   0.0341   0.1210   3.0469   1.2507   2.7926   1.2006 0.2542753 1.733693 
1 1 1   10   42    5 o   3.1150   0.8823   0.0865   0.0844   0.0574   0.1200   0.1149   0.1188   2.9235   1.2234   3.3064   1.2718 -0.3828967 1.764669 
1 1 1   10   42    6 o   2.9097   0.8547   0.0471   0.0850   0.1138   0.1213  -0.0173   0.1192   3.3085   1.2825   2.5109   1.1300 0.7975423 1.709323 
1 1 1   10   42    7 o   6.7523   0.6172   0.5001   0.0831   0.4790   0.1198   0.5198   0.1154   6.5895   0.9094   6.9152   0.8347 -0.3257108 1.234386 
1 1 1   10   42    8 o   3.1057   0.8692   0.0837   0.0826   0.0300   0.1171   0.1369   0.1165   2.7389   1.1795   3.4726   1.2770 -0.7336981 1.738424 
1 1 1   10   42    9 o   4.3954   0.8747   0.2382   0.0804   0.2630   0.1144   0.2140   0.1130   4.6300   1.2190   4.1607   1.2547 0.4692478 1.749341 
1 1 1   10   42   10 o   3.9737   0.9109   0.1959   0.0867   0.1259   0.1290   0.2534   0.1170   3.4245   1.3236   4.5229   1.2518 -1.098449 1.821733 
1 1 1   10   42   11 o   6.0218   0.6382   0.3996   0.0767   0.3728   0.1080   0.4269   0.1090   5.8001   0.9310   6.2435   0.8731 -0.4433427 1.276313 
1 1 1   10   42   12 o   2.6724   0.8055   0.0279   0.0771   0.0636   0.1080  -0.0092   0.1102   2.8808   1.1786   2.4641   1.0983 0.4167192 1.611017 
1 1 1   10   42   13 o   5.2608   0.7674   0.3274   0.0778   0.3496   0.1056   0.3010   0.1151   5.5254   0.9918   4.9961   1.1712 0.5293159 1.534706 
1 1 1   10   42   14 o   5.9453   0.6077   0.3863   0.0722   0.3758   0.1035   0.3964   0.1007   5.8511   0.8845   6.0394   0.8336 -0.1883001 1.215362 
1 1 1   10   42   15 o   5.9952   0.6549   0.3976   0.0763   0.4664   0.1135   0.3408   0.1031   6.5287   0.8691   5.4617   0.9798 1.067008 1.309700 
1 1 1   10   42   16 o   7.6596   0.4788   0.6207   0.0731   0.6137   0.1075   0.6268   0.0997   7.6002   0.7070   7.7189   0.6459 -0.1186085 0.9576306 
1 1 1   10   42   17 o   2.9356   0.8175   0.0648   0.0747   0.1336   0.1064  -0.0021   0.1049   3.4210   1.2242   2.4502   1.0838 0.9708786 1.634991 
1 1 1   10   42   18 o   3.6569   0.8705   0.1525   0.0787   0.0869   0.1086   0.2250   0.1142   3.0506   1.2055   4.2632   1.2560 -1.212621 1.740942 
1 1 1   10   42   19 o   4.8012   0.8025   0.2817   0.0772   0.2070   0.1125   0.3482   0.1061   4.0933   1.2555   5.5090   1.0001 -1.415624 1.605098 
1 1 1   10   42   20 o   8.4441   0.5457   0.7494   0.0907   0.8623   0.1445   0.6760   0.1166   8.9283   0.8092   7.9598   0.7323 0.9684677 1.091372 
1 1 1   10   42   21 o   3.0510   0.8666   0.0821   0.0809   0.0930   0.1149   0.0715   0.1138   3.1294   1.2391   2.9727   1.2118 0.1567500 1.733163 
1 1 1   10   42   22 o   3.2793   0.8512   0.1097   0.0747   0.1689   0.1124   0.0630   0.0999   3.7406   1.2640   2.8180   1.1404 0.9225740 1.702369 
1 1 1   10   42   23 o   2.9249   0.7974   0.0617   0.0711  -0.0126   0.0973   0.1470   0.1042   2.3123   1.0313   3.5375   1.2165 -1.225151 1.594802 
1 1 1   10   42   24 o   2.2855   0.6947  -0.0089   0.0605  -0.0704   0.0829   0.0614   0.0885   1.8479   0.8683   2.7231   1.0846 -0.8751999 1.389354 
1 1 1   10   42   25 o   2.4586   0.7181   0.0210   0.0615  -0.0453   0.0894   0.0808   0.0849   2.0517   0.9436   2.8656   1.0826 -0.8139579 1.436122 
1 1 1   10   42   26 o   2.8067   0.7384   0.0781   0.0558   0.0917   0.0782   0.0639   0.0797   2.9360   1.0495   2.6774   1.0390 0.2586403 1.476863 
1 1 1   10   42   27 o   6.4252   0.4114   0.4313   0.0523   0.4226   0.0795   0.4379   0.0694   6.3472   0.6264   6.5031   0.5336 -0.1559048 0.8228192 
1 1 1   10   42   28 o   2.6206   0.7245   0.0582   0.0550   0.0476   0.0747   0.0706   0.0812   2.4926   0.9951   2.7487   1.0532 -0.2560236 1.448930 
1 1 1   10   42   29 o   2.3822   0.6555   0.0248   0.0517  -0.0585   0.0762   0.0962   0.0705   1.8084   0.8465   2.9560   1.0010 -1.147676 1.310957 
1 1 1   10   42   30 o   1.9757   0.6125  -0.0209   0.0487  -0.0700   0.0672   0.0334   0.0708   1.6199   0.7685   2.3315   0.9539 -0.7116106 1.224919 
1 1 1   10   42   31 f   2.5889   0.6692   0.0661   0.0452   0.0618   0.0648   0.0703   0.0632   2.5476   0.9496   2.6301   0.9431 -0.8247948E-01 1.338358 
1 1 1   10   42   32 o   2.7432   0.6946   0.0711   0.0502   0.0332   0.0683   0.1155   0.0739   2.3024   0.9386   3.1840   1.0241 -0.8815703 1.389137 
1 1 1   10   43    0 o   2.3933   0.9880   0.0887   0.1091   0.0887   0.1091   0.0887   0.1091   2.3933   1.3972   2.3933   1.3972 0.000000 0.000000 
1 1 1   10   43    1 o   4.1833   0.8613   0.2145   0.0764   0.2073   0.1074   0.2219   0.1087   4.1144   1.2195   4.2521   1.2166 -0.1376457 1.722563 
1 1 1   10   43    2 o   2.2965   0.7449  -0.0449   0.0777  -0.0641   0.1081  -0.0244   0.1117   2.1888   1.0185   2.4042   1.0873 -0.2153749 1.489839 
1 1 1   10   43    3 o   4.2066   0.8530   0.2151   0.0763   0.1749   0.1057   0.2589   0.1102   3.7994   1.2249   4.6138   1.1874 -0.8144188 1.705966 
1 1 1   10   43    4 o   5.4322   0.6935   0.3339   0.0737   0.3095   0.1031   0.3593   0.1053   5.1659   1.0341   5.6985   0.9243 -0.5326414 1.386989 
1 1 1   10   43    5 o   4.9579   0.7441   0.2855   0.0731   0.2174   0.1023   0.3568   0.1046   4.2351   1.1694   5.6806   0.9204 -1.445463 1.488232 
1 1 1   10   43    6 f   3.1075   0.8308   0.0890   0.0747   0.0243   0.1051   0.1551   0.1062   2.6017   1.1187   3.6133   1.2286 -1.011651 1.661555 
1 1 1   10   43    7 o   4.5896   0.7830   0.2500   0.0727   0.1762   0.1003   0.3315   0.1054   3.8195   1.1882   5.3597   1.0199 -1.540136 1.565901 
1 1 1   10   43    8 o   3.8085   0.8334   0.1729   0.0745   0.0988   0.1070   0.2424   0.1037   3.1318   1.2065   4.4851   1.1501 -1.353253 1.666870 
1 1 1   10   43    9 o   6.1681   0.5609   0.4101   0.0692   0.3989   0.0966   0.4219   0.0991   6.0816   0.7939   6.2547   0.7925 -0.1730766 1.121725 
1 1 1   10   43   10 o   3.6064   0.8339   0.1537   0.0705   0.1188   0.1010   0.1869   0.0985   3.2774   1.1905   3.9355   1.1680 -0.6580963 1.667790 
1 1 1   10   43   11 o   2.2665   0.7343  -0.0636   0.0780  -0.1420   0.1102   0.0153   0.1105   1.9341   0.9350   2.5988   1.1325 -0.6646620 1.468602 
1 1 1   10   43   12 o   3.4321   0.8239   0.1333   0.0698   0.1826   0.0993   0.0850   0.0982   3.8876   1.1763   2.9765   1.1538 0.9111009 1.647735 
1 1 1   10   43   13 o   4.7987   0.7902   0.2770   0.0752   0.3336   0.1052   0.2178   0.1076   5.3807   1.0151   4.2167   1.2112 1.163952 1.580312 
1 1 1   10   43   14 o   2.9837   0.8477   0.0766   0.0779   0.0946   0.1053   0.0548   0.1156   3.0910   1.1954   2.8764   1.2021 0.2145689 1.695363 
1 1 1   10   43   15 o   3.1587   0.8509   0.0869   0.0785   0.1691   0.1158   0.0170   0.1068   3.7420   1.2830   2.5754   1.1180 1.166575 1.701764 
1 1 1   10   43   16 o   2.5482   0.7926  -0.0012   0.0798   0.0415   0.1116  -0.0459   0.1143   2.7628   1.1692   2.3335   1.0705 0.4293737 1.585213 
1 1 1   10   43   17 o   2.6495   0.7799   0.0363   0.0699  -0.0048   0.0982   0.0784   0.0995   2.3666   1.0476   2.9324   1.1556 -0.5658088 1.559802 
1 1 1   10   43   18 o   3.8401   0.8259   0.1745   0.0699   0.1352   0.0951   0.2207   0.1032   3.4156   1.1625   4.2646   1.1735 -0.8489985 1.651788 
1 1 1   10   43   19 f   3.5516   0.7717   0.1485   0.0605   0.1664   0.0845   0.1297   0.0868   3.7529   1.0720   3.3502   1.1104 0.4026616 1.543469 
1 1 1   10   43   20 o   3.0609   0.7736   0.0960   0.0628   0.1458   0.0883   0.0450   0.0894   3.5196   1.1179   2.6021   1.0696 0.9174976 1.547133 
1 1 1   10   43   21 o   2.3576   0.7158   0.0088   0.0619  -0.0282   0.0867   0.0473   0.0885   2.1043   0.9545   2.6110   1.0671 -0.5067134 1.431681 
1 1 1   10   43   22 o   2.1294   0.6752  -0.0187   0.0597  -0.0232   0.0838  -0.0140   0.0850   2.0954   0.9450   2.1635   0.9646 -0.6813502E-01 1.350370 
1 1 1   10   43   23 o   2.6514   0.7557   0.0505   0.0609   0.0321   0.0794   0.0769   0.0951   2.4105   1.0009   2.8924   1.1325 -0.4819052 1.511402 
1 1 1   10   43   24 o   3.8972   0.6573   0.1736   0.0505   0.1839   0.0737   0.1644   0.0695   4.0056   0.9355   3.7888   0.9237 0.2168319 1.314695 
1 1 1   10   43   25 f   2.6314   0.7048   0.0644   0.0511   0.0534   0.0720   0.0755   0.0725   2.5205   0.9859   2.7423   1.0075 -0.2217395 1.409616 
1 1 1   10   43   26 o   2.3160   0.6936   0.0205   0.0557   0.0287   0.0773   0.0117   0.0803   2.3623   0.9848   2.2698   0.9769 0.9251881E-01 1.387155 
1 1 1   10   43   27 o   2.5348   0.6772   0.0595   0.0469   0.0513   0.0710   0.0659   0.0626   2.4920   0.9779   2.5776   0.9370 -0.8558416E-01 1.354376 
1 1 1   10   43   28 o   2.8954   0.8655   0.0378   0.0912  -0.0579   0.1414   0.1062   0.1195   2.5449   1.1767   3.2458   1.2696 -0.7009108 1.730997 
1 1 1   10   44    0 o   2.7269   0.9923   0.1240   0.0967   0.1240   0.0967   0.1240   0.0967   2.7269   1.4033   2.7269   1.4033 0.000000 0.000000 
1 1 1   10   44    1 o   4.7127   0.7321   0.2590   0.0671   0.2519   0.0939   0.2663   0.0961   4.6451   1.0369   4.7802   1.0339 -0.1350980 1.464288 
1 1 1   10   44    2 f   3.5751   0.8157   0.1511   0.0667   0.1674   0.0944   0.1348   0.0942   3.7399   1.1503   3.4103   1.1568 0.3295741 1.631374 
1 1 1   10   44    3 o   4.3759   0.7230   0.2233   0.0622   0.2079   0.0873   0.2393   0.0887   4.2077   1.0414   4.5440   1.0031 -0.3362217 1.445950 
1 1 1   10   44    4 o   3.2917   0.7853   0.1236   0.0616   0.1388   0.0874   0.1087   0.0868   3.4461   1.1138   3.1373   1.1073 0.3088574 1.570567 
1 1 1   10   44    5 f   5.4633   0.5436   0.3201   0.0593   0.3035   0.0824   0.3379   0.0855   5.3134   0.7755   5.6133   0.7619 -0.2998838 1.087130 
1 1 1   10   44    6 o   3.9747   0.7337   0.1861   0.0597   0.2223   0.0842   0.1494   0.0848   4.3872   0.9838   3.5622   1.0889 0.8250220 1.467451 
1 1 1   10   44    7 o   2.3866   0.7196   0.0134   0.0620  -0.0249   0.0877   0.0517   0.0877   2.1346   0.9645   2.6387   1.0683 -0.5040362 1.439288 
1 1 1   10   44    8 o   3.0835   0.7453   0.0931   0.0614   0.1712   0.0872   0.0163   0.0864   3.7982   1.0903   2.3688   1.0164 1.429451 1.490590 
1 1 1   10   44    9 o   3.2365   0.8040   0.1174   0.0647   0.1114   0.0926   0.1232   0.0904   3.1830   1.1414   3.2900   1.1327 -0.1070507 1.608060 
1 1 1   10   44   10 o   2.2583   0.7127  -0.0141   0.0658  -0.0320   0.0952   0.0022   0.0909   2.1880   0.9947   2.3286   1.0210 -0.1405883 1.425475 
1 1 1   10   44   11 o   3.7915   0.7669   0.1700   0.0616   0.1981   0.0877   0.1427   0.0865   4.0958   1.0619   3.4872   1.1066 0.6085782 1.533706 
1 1 1   10   44   12 o   3.7464   0.7655   0.1666   0.0612   0.1398   0.0882   0.1915   0.0849   3.4572   1.1193   4.0357   1.0445 -0.5784492 1.530994 
1 1 1   10   44   13 o   3.1232   0.7426   0.1013   0.0593   0.1668   0.0843   0.0370   0.0836   3.7575   1.0701   2.4889   1.0299 1.268641 1.485161 
1 1 1   10   44   14 f   2.1919   0.6742  -0.0072   0.0572  -0.0531   0.0805   0.0396   0.0813   1.8964   0.8811   2.4875   1.0208 -0.5910683 1.348441 
1 1 1   10   44   15 o   4.2637   0.6042   0.2035   0.0497   0.1991   0.0687   0.2084   0.0719   4.2193   0.8445   4.3082   0.8644 -0.8891296E-01 1.208481 
1 1 1   10   44   16 o   2.1758   0.6504   0.0120   0.0499  -0.0182   0.0708   0.0417   0.0703   1.9525   0.8752   2.3990   0.9624 -0.4465346 1.300820 
1 1 1   10   44   17 o   5.0621   0.4507   0.2698   0.0453   0.3064   0.0646   0.2342   0.0636   5.4167   0.5964   4.7075   0.6760 0.7092071 0.9014735 
1 1 1   10   44   18 o   2.5216   0.6757   0.0582   0.0469   0.0535   0.0669   0.0628   0.0659   2.4766   0.9537   2.5666   0.9576 -0.9005499E-01 1.351481 
1 1 1   10   44   19 o   1.8476   0.5885  -0.0265   0.0465   0.0022   0.0666  -0.0538   0.0650   2.0333   0.8828   1.6618   0.7786 0.3714609 1.177074 
1 1 1   10   44   20 o   1.9962   0.6128   0.0002   0.0459  -0.0167   0.0671   0.0150   0.0628   1.9099   0.8542   2.0824   0.8789 -0.1724992 1.225672 
1 1 1   10   44   21 o   2.1479   0.6207   0.0266   0.0423   0.0211   0.0606   0.0318   0.0591   2.1074   0.8749   2.1883   0.8807 -0.8084369E-01 1.241426 
1 1 1   10   44   22 o   4.2264   0.4702   0.1879   0.0397   0.2025   0.0579   0.1749   0.0545   4.3829   0.6602   4.0699   0.6696 0.3129568 0.9403320 
1 1 1   10   44   23 o   2.7284   0.7460   0.0600   0.0595   0.0215   0.0807   0.1056   0.0880   2.3447   0.9934   3.1120   1.1132 -0.7672915 1.491983 
1 1 1   10   45    0 o   3.2358   0.8300   0.1467   0.0696   0.1467   0.0696   0.1467   0.0696   3.2358   1.1737   3.2358   1.1737 0.000000 0.000000 
1 1 1   10   45    1 o   2.6828   0.6958   0.0716   0.0490   0.0777   0.0691   0.0655   0.0695   2.7453   0.9858   2.6203   0.9822 0.1249726 1.391587 
1 1 1   10   45    2 o   2.5950   0.6964   0.0615   0.0500   0.0477   0.0701   0.0757   0.0715   2.4517   0.9688   2.7383   1.0008 -0.2866304 1.392866 
1 1 1   10   45    3 o   4.4486   0.5513   0.2154   0.0481   0.2187   0.0681   0.2122   0.0679   4.5193   0.7531   4.3780   0.8053 0.1412864 1.102546 
1 1 1   10   45    4 o   3.3284   0.7086   0.1273   0.0521   0.0973   0.0740   0.1568   0.0733   2.9787   1.0248   3.6781   0.9789 -0.6994073 1.417245 
1 1 1   10   45    5 o   2.8259   0.7132   0.0825   0.0519   0.1062   0.0724   0.0574   0.0744   3.0747   1.0142   2.5770   1.0029 0.4977477 1.426386 
1 1 1   10   45    6 o   3.7156   0.6704   0.1595   0.0501   0.1701   0.0691   0.1477   0.0727   3.8622   0.9083   3.5689   0.9862 0.2933085 1.340790 
1 1 1   10   45    7 o   2.0210   0.6396  -0.0189   0.0534  -0.0031   0.0770  -0.0335   0.0741   2.1322   0.9372   1.9098   0.8707 0.2224430 1.279254 
1 1 1   10   45    8 o   1.9638   0.6228  -0.0186   0.0508  -0.0178   0.0707  -0.0194   0.0729   1.9537   0.8752   1.9738   0.8863 -0.2010298E-01 1.245586 
1 1 1   10   45    9 o   2.0325   0.6294  -0.0057   0.0494  -0.0278   0.0694   0.0170   0.0703   1.8739   0.8511   2.1911   0.9274 -0.3171935 1.258754 
1 1 1   10   45   10 o   2.9593   0.6673   0.0976   0.0447   0.0859   0.0629   0.1096   0.0636   2.8107   0.9452   3.1080   0.9423 -0.2972536 1.334666 
1 1 1   10   45   11 o   2.5250   0.6604   0.0601   0.0448   0.0775   0.0630   0.0425   0.0636   2.7109   0.9449   2.3391   0.9230 0.3717301 1.320868 
1 1 1   10   45   12 o   2.6759   0.6582   0.0751   0.0433   0.0676   0.0614   0.0825   0.0612   2.5880   0.9292   2.7639   0.9325 -0.1758974 1.316453 
1 1 1   10   45   13 o   2.2587   0.6458   0.0316   0.0457   0.0498   0.0653   0.0141   0.0639   2.4275   0.9411   2.0899   0.8847 0.3376057 1.291627 
1 1 1   10   45   14 o   2.1183   0.6249   0.0170   0.0443   0.0383   0.0653  -0.0013   0.0603   2.3172   0.9282   1.9193   0.8367 0.3979272 1.249708 
1 1 1   10   45   15 o   2.3245   0.6249   0.0439   0.0415   0.0702   0.0582   0.0165   0.0593   2.5997   0.9079   2.0493   0.8588 0.5503795 1.249745 
1 1 1   10   45   16 o   1.8929   0.5841  -0.0068   0.0429   0.0191   0.0581  -0.0380   0.0638   2.0566   0.8552   1.7292   0.7959 0.3274369 1.168271 
1 1 1   10   46    0 o   1.3210   0.6496  -0.0540   0.0819  -0.0540   0.0819  -0.0540   0.0819   1.3210   0.9187   1.3210   0.9187 0.000000 0.000000 
1 1 1   10   46    1 o   2.3600   0.7005   0.0205   0.0568  -0.0098   0.0784   0.0539   0.0823   2.1073   0.9340   2.6128   1.0442 -0.5054684 1.400937 
1 1 1   10   46    2 f   2.5028   0.6858   0.0470   0.0523  -0.0050   0.0784   0.0885   0.0701   2.1379   0.9425   2.8678   0.9966 -0.7298594 1.371669 
1 1 1   10   46    3 o   2.3319   0.7217  -0.0006   0.0623  -0.0194   0.0788   0.0306   0.1017   2.0534   0.9218   2.6104   1.1107 -0.5570052 1.443328 
1 1 1   11    1    0 o  461.317   3.3145  2129.41   43.237  2129.41   43.237  2129.41   43.237  461.317   4.6874  461.317   4.6874 0.000000 0.000000 
1 1 1   11    1    1 o  720.232   4.6525  5193.10   67.015  5218.23   95.242  5168.47   94.312  721.956   6.5961  718.510   6.5630 3.445984 9.304946 
1 1 1   11    1    2 o  725.557   4.3803  5269.71   63.563  5285.65   90.089  5253.91   89.694  726.649   6.1990  724.465   6.1904 2.183899 8.760598 
1 1 1   11    1    3 o  656.308   4.1160  4312.74   53.966  4282.46   78.054  4340.47   74.696  654.085   5.9667  658.531   5.6714 -4.446350 8.232020 
1 1 1   11    1    4 o  140.086   1.4755  196.166   4.1037  195.461   5.4766  197.069   6.1970  139.800   1.9587  140.372   2.2073 -0.5717468 2.951088 
1 1 1   11    1    5 o  216.122   2.0318  465.746   8.3675  462.461   10.346  471.959   14.227  215.031   2.4057  217.212   3.2750 -2.181305 4.063634 
1 1 1   11    1    6 o  886.385   5.3140  7869.31   94.201  7919.43  134.003  7820.34  132.451  889.171   7.5353  883.598   7.4949 5.572449 10.62800 
1 1 1   11    1    7 o  308.722   2.0452  953.332   12.625  953.344   17.665  953.319   18.050  308.725   2.8609  308.720   2.9234 0.5737305E-02 4.090346 
1 1 1   11    1    8 o  353.066   2.8520  1257.94   19.586  1296.13   25.153  1199.12   31.216  359.953   3.4939  346.180   4.5086 13.77322 5.703918 
1 1 1   11    1    9 o  294.822   1.7691  869.112   10.427  861.463   14.505  877.291   14.998  293.481   2.4711  296.163   2.5321 -2.682434 3.538103 
1 1 1   11    1   10 o   46.954   2.6457   22.245   2.4614   20.237   3.6309   23.952   3.3482   44.975   4.0366   48.933   3.4212 -3.958118 5.291379 
1 1 1   11    1   11 o   71.029   1.8934   50.468   2.6893   49.960   3.8237   50.966   3.7830   70.675   2.7051   71.383   2.6498 -0.7080841 3.786718 
1 1 1   11    1   12 o  455.431   2.4699  2073.72   22.453  2056.86   30.746  2092.98   32.867  453.454   3.3902  457.409   3.5928 -3.954529 4.939795 
1 1 1   11    1   13 o  236.787   1.4916  560.835   7.0628  550.019   10.005  571.579   9.9714  234.511   2.1332  239.063   2.0855 -4.552750 2.983272 
1 1 1   11    1   14 o  357.951   1.9509  1280.66   13.958  1258.48   19.337  1304.79   20.168  354.719   2.7257  361.184   2.7919 -6.465088 3.901835 
1 1 1   11    1   15 o  371.697   2.0108  1381.15   14.942  1404.76   21.504  1359.10   20.777  374.767   2.8690  368.627   2.8182 6.140320 4.021649 
1 1 1   11    1   16 o  257.458   1.6079  662.815   8.2376  663.946   12.286  661.891   11.103  257.657   2.3842  257.260   2.1580 0.3964539 3.215758 
1 1 1   11    1   17 o  251.533   1.5961  632.468   7.9544  630.715   10.546  634.783   12.116  251.130   2.0996  251.935   2.4045 -0.8054352 3.192189 
1 1 1   11    1   18 o  351.708   1.9125  1237.15   13.453  1239.71   19.026  1234.58   19.024  352.073   2.7020  351.344   2.7073 0.7284851 3.824918 
1 1 1   11    1   19 o  519.441   2.7715  2698.70   28.758  2702.38   41.717  2695.35   39.699  519.776   4.0130  519.106   3.8237 0.6701050 5.543040 
1 1 1   11    1   20 o  724.640   3.9141  5253.83   56.434  5255.62   76.056  5251.62   84.181  724.796   5.2467  724.484   5.8097 0.3123779 7.828222 
1 1 1   11    1   21 o  855.298   4.3613  7318.69   74.594  7385.79  106.597  7254.31  104.420  859.136   6.2037  851.460   6.1318 7.675659 8.722681 
1 1 1   11    1   22 o  748.542   3.8285  5605.95   57.316  5617.37   81.219  5594.63   80.896  749.300   5.4197  747.783   5.4091 1.517456 7.657088 
1 1 1   11    1   23 o  280.923   1.8485  788.306   10.174  784.468   13.113  794.109   16.125  280.069   2.3411  281.777   2.8613 -1.708527 3.696991 
1 1 1   11    1   24 o  394.620   2.5474  1557.76   20.058  1556.49   29.375  1558.87   27.456  394.465   3.7234  394.774   3.4774 -0.3088684 5.094735 
1 1 1   11    1   25 o  382.956   2.1577  1465.74   16.423  1476.92   24.683  1456.87   21.999  384.259   3.2118  381.652   2.8821 2.607361 4.315342 
1 1 1   11    1   26 o  215.341   1.3355  463.752   5.7516  460.713   8.1170  466.817   8.1511  214.632   1.8909  216.049   1.8864 -1.417282 2.670961 
1 1 1   11    1   27 o  415.591   2.3036  1726.40   19.045  1739.65   28.489  1715.69   25.609  417.025   3.4157  414.156   3.0917 2.868835 4.607115 
1 1 1   11    1   28 o  515.780   2.8154  2660.69   28.882  2654.15   38.834  2668.78   43.207  515.083   3.7697  516.477   4.1829 -1.394043 5.630894 
1 1 1   11    1   29 o  371.929   2.0305  1383.77   15.093  1380.61   21.751  1386.70   20.960  371.518   2.9273  372.340   2.8147 -0.8216858 4.060974 
1 1 1   11    1   30 o  391.508   2.1425  1531.78   16.567  1523.93   21.751  1542.62   25.569  390.323   2.7862  392.692   3.2556 -2.368591 4.285080 
1 1 1   11    1   31 o  365.893   2.5642  1339.81   18.707  1343.88   25.501  1335.08   27.527  366.501   3.4790  365.285   3.7678 1.216583 5.128331 
1 1 1   11    1   32 o  494.855   2.8421  2450.53   28.128  2463.93   39.972  2437.39   39.588  496.194   4.0279  493.516   4.0108 2.677826 5.684193 
1 1 1   11    1   33 o  231.884   2.3434  542.308   10.206  550.773   12.503  525.404   17.669  234.641   2.6643  229.127   3.8558 5.514755 4.686720 
1 1 1   11    1   34 o  276.543   1.7067  764.899   9.4384  776.468   13.462  753.714   13.237  278.599   2.4160  274.487   2.4112 4.112213 3.413337 
1 1 1   11    1   35 o  410.224   2.3765  1684.44   19.498  1687.74   27.539  1681.13   27.610  410.627   3.3532  409.820   3.3686 0.8072815 4.753045 
1 1 1   11    1   36 o  151.739   1.5518  230.353   4.6988  230.382   6.8787  230.328   6.4337  151.745   2.2665  151.732   2.1201 0.1312256E-01 3.103536 
1 1 1   11    1   37 o  254.891   1.5615  649.952   7.9575  646.681   11.102  653.409   11.412  254.233   2.1834  255.549   2.2328 -1.316116 3.122924 
1 1 1   11    1   38 o  193.590   1.2761  374.965   4.9402  377.714   6.9545  372.164   7.0190  194.307   1.7896  192.873   1.8196 1.434097 2.552145 
1 1 1   11    1   39 o   65.010   1.2120   42.339   1.5725   43.284   2.1690   41.293   2.2831   65.776   1.6487   64.243   1.7770 1.532974 2.424024 
1 1 1   11    1   40 o   59.794   1.2544   35.764   1.4996   37.041   2.1386   34.528   2.1035   60.844   1.7574   58.743   1.7904 2.100632 2.508786 
1 1 1   11    1   41 o   42.995   1.4230   18.441   1.2213   17.546   1.6645   19.485   1.7974   41.869   1.9877   44.122   2.0369 -2.252594 2.846009 
1 1 1   11    1   42 o  114.212   0.8896  130.516   2.0317  132.152   2.8616  128.854   2.8852  114.934   1.2449  113.489   1.2711 1.444557 1.779188 
1 1 1   11    1   43 o   77.446   0.8559   60.035   1.3244   60.755   1.8389   59.260   1.9090   77.929   1.1798   76.963   1.2402 0.9666443 1.711785 
1 1 1   11    1   44 o  216.357   1.3122  468.642   5.6781  471.935   8.0409  465.368   8.0191  217.116   1.8518  215.599   1.8597 1.517029 2.624432 
1 1 1   11    1   45 o   58.036   1.0966   33.786   1.2581   33.232   1.9238   34.200   1.6629   57.615   1.6695   58.457   1.4223 -0.8420944 2.193259 
1 1 1   11    1   46 o  112.046   0.8432  125.663   1.8888  127.269   2.6434  123.988   2.7000  112.779   1.1719  111.314   1.2128 1.465599 1.686494 
1 1 1   11    1   47 o  142.110   0.9294  202.122   2.6414  201.941   3.7133  202.307   3.7581  142.046   1.3071  142.173   1.3217 -0.1274719 1.858832 
1 1 1   11    1   48 o  104.011   0.8122  108.554   1.6775  110.873   2.2561  105.687   2.5086  105.261   1.0717  102.760   1.2206 2.501450 1.624320 
1 1 1   11    1   49 o  107.561   0.7576  115.778   1.6291  115.740   2.2717  115.818   2.3377  107.543   1.0562  107.578   1.0865 -0.3437805E-01 1.515247 
1 1 1   11    1   50 o   63.617   0.6696   40.546   0.8496   41.197   1.1643   39.804   1.2424   64.166   0.9073   63.068   0.9850 1.097813 1.339143 
1 1 1   11    1   51 o   47.981   0.6991   23.035   0.6659   22.991   0.8888   23.092   1.0054   47.931   0.9271   48.031   1.0466 -0.1004333 1.398236 
1 1 1   11    1   52 o   56.214   0.7019   31.742   0.7862   29.954   1.1415   33.355   1.0844   54.700   1.0434   57.728   0.9392 -3.028385 1.403880 
1 1 1   11    1   53 o   24.719   1.0016   6.1540   0.4838   6.2664   0.6241   5.9848   0.7658   25.010   1.2477   24.429   1.5673 0.5811501 2.003296 
1 1 1   11    1   54 o   28.787   0.8045   8.2877   0.4557   8.2254   0.5924   8.3779   0.7132   28.659   1.0335   28.915   1.2332 -0.2555332 1.609061 
1 1 1   11    1   55 o   46.802   0.5864   21.999   0.5422   22.397   0.7166   21.466   0.8290   47.303   0.7575   46.301   0.8953 1.002285 1.172723 
1 1 1   11    1   56 o   34.914   0.6039   12.304   0.4166   12.934   0.5563   11.500   0.6285   35.943   0.7739   33.884   0.9274 2.058632 1.207898 
1 1 1   11    1   57 o   10.485   1.6691   1.1844   0.3484   1.4439   0.4591   0.8324   0.5348   11.962   1.9190   9.0083   2.7315 2.953955 3.338259 
1 1 1   11    1   58 o   38.401   0.4867   14.865   0.3698   15.544   0.4953   14.010   0.5560   39.403   0.6285   37.400   0.7433 2.002506 0.9733849 
1 1 1   11    1   59 o   12.369   1.1086   1.5728   0.2682   1.8914   0.3724   1.2295   0.3866   13.709   1.3582   11.029   1.7525 2.679507 2.217188 
1 1 1   11    1   60 o   56.923   0.4492   32.407   0.5020   32.753   0.7914   32.175   0.6492   57.166   0.6922   56.679   0.5727 0.4869804 0.8984262 
1 1 1   11    1   61 o   26.503   0.5102   7.0271   0.2618   7.1142   0.4287   6.9753   0.3307   26.624   0.8052   26.382   0.6267 0.2420025 1.020338 
1 1 1   11    1   62 o   23.104   0.5166   5.3230   0.2297   5.4896   0.3834   5.2298   0.2868   23.373   0.8203   22.836   0.6281 0.5367088 1.033118 
1 1 1   11    1   63 o   25.947   0.4676   6.8179   0.2176   6.6221   0.4089   6.8952   0.2570   25.662   0.7967   26.231   0.4899 -0.5689564 0.9352427 
1 1 1   11    1   64 o   24.780   0.3789   6.2088   0.1760   6.0182   0.3057   6.3032   0.2153   24.479   0.6244   25.080   0.4292 -0.6017056 0.7577100 
1 1 1   11    1   65 o   10.328   0.8149   1.0742   0.1579   1.1222   0.2786   1.0514   0.1916   10.465   1.3312   10.191   0.9402 0.2736645 1.629707 
1 1 1   11    1   66 o   5.4654   1.2134   0.3204   0.1478   0.2245   0.2531   0.3701   0.1821   5.0723   1.8794   5.8584   1.5355 -0.7861247 2.426898 
1 1 1   11    1   67 o   10.788   0.6464   1.1152   0.1260   1.3477   0.2454   1.0320   0.1468   11.472   1.0693   10.103   0.7264 1.369346 1.292710 
1 1 1   11    1   68 o   19.879   0.3489   4.1120   0.0912   3.8042   0.2541   4.1576   0.0978   19.386   0.6553   20.373   0.2399 -0.9878616 0.6978288 
1 1 1   11    1   69 o   4.0835   1.0665   0.1563   0.1159   0.0122   0.2242   0.2088   0.1354   3.7560   1.6248   4.4110   1.3820 -0.6549983 2.133037 
1 1 1   11    1   70 o   12.321   0.4493   1.7314   0.0718   1.3074   0.1914   1.8008   0.0774   11.249   0.8508   13.394   0.2890 -2.145072 0.8985154 
1 1 1   11    1   71 o   13.399   0.3787   2.0421   0.0757   1.4982   0.1692   2.1783   0.0847   12.074   0.7007   14.725   0.2876 -2.650810 0.7574570 
1 1 1   11    1   72 o   4.9893   0.9120   0.3032   0.0908   0.2165   0.1610   0.3436   0.1100   4.3819   1.5118   5.5967   1.0207 -1.214844 1.824088 
1 1 1   11    1   73 o   2.9073   0.8750   0.0149   0.0937  -0.0714   0.1356   0.0937   0.1295   2.5048   1.1560   3.3098   1.3139 -0.8050113 1.750053 
1 1 1   11    1   74 o   2.5046   0.7831  -0.0033   0.0774  -0.0223   0.1071   0.0173   0.1119   2.3757   1.0702   2.6335   1.1436 -0.2578399 1.566265 
1 1 1   11    1   75 o   7.7215   0.5306   0.6676   0.0756   0.5439   0.1267   0.7359   0.0942   7.0271   0.9017   8.4158   0.5595 -1.388613 1.061145 
1 1 1   11    1   76 f   2.5851   0.7943   0.0143   0.0734   0.0426   0.1231  -0.0012   0.0913   2.8571   1.2191   2.3131   1.0188 0.5439966 1.588698 
1 1 1   11    1   77 o   3.1095   0.8141   0.0978   0.0652   0.1270   0.1082   0.0811   0.0817   3.3687   1.2312   2.8504   1.0653 0.5182970 1.628120 
1 1 1   11    1   78 o   2.8634   0.7317   0.0813   0.0590   0.0012   0.0963   0.1295   0.0747   2.3807   1.0473   3.3461   1.0221 -0.9653933 1.463393 
1 1 1   11    1   79 o   3.4380   0.7619   0.1380   0.0583   0.1331   0.0836   0.1426   0.0813   3.3854   1.0888   3.4907   1.0662 -0.1052690 1.523859 
1 1 1   11    1   80 o   4.8193   0.5098   0.2514   0.0476   0.2177   0.0679   0.2840   0.0667   4.4413   0.7925   5.1973   0.6415 -0.7559600 1.019563 
1 1 1   11    1   81 o   2.6869   0.6892   0.0732   0.0475   0.0683   0.0735   0.0766   0.0623   2.6762   1.0085   2.6975   0.9397 -0.2130604E-01 1.378457 
1 1 1   11    2    0 o  108.616   2.1226  118.260   6.5098  118.260   6.5098  118.260   6.5098  108.616   3.0018  108.616   3.0018 0.000000 0.000000 
1 1 1   11    2    1 o  198.839   1.9912  393.885   7.8424  384.560   10.339  406.518   12.034  196.082   2.6365  201.596   2.9848 -5.514496 3.982435 
1 1 1   11    2    2 o  272.622   2.2012  743.397   12.001  746.752   17.089  740.133   16.857  273.228   3.1273  272.015   3.0986 1.212769 4.402421 
1 1 1   11    2    3 o  925.955   5.9354  8586.77  109.858  8450.00  152.384  8734.78  158.522  918.304   8.2970  933.606   8.4898 -15.30200 11.87084 
1 1 1   11    2    4 o  342.198   2.4811  1172.19   16.946  1183.98   23.299  1158.94   24.692  344.032   3.3861  340.365   3.6273 3.667023 4.962191 
1 1 1   11    2    5 o  583.383   3.5631  3405.34   41.564  3378.84   58.101  3433.11   59.484  581.063   4.9995  585.704   5.0780 -4.641296 7.126116 
1 1 1   11    2    6 o  248.723   1.6108  618.565   8.0117  629.363   11.441  608.175   11.223  250.852   2.2804  246.593   2.2756 4.258530 3.221577 
1 1 1   11    2    7 o   72.691   1.8518   52.943   2.6862   54.540   3.7126   51.189   3.8916   73.844   2.5138   71.539   2.7199 2.305511 3.703645 
1 1 1   11    2    8 o  605.566   3.2957  3669.43   39.915  3673.75   56.474  3665.10   56.424  605.924   4.6602  605.209   4.6615 0.7141113 6.591434 
1 1 1   11    2    9 f  515.735   2.8404  2660.09   29.289  2699.03   42.043  2623.37   40.825  519.399   4.0473  512.071   3.9863 7.327820 5.680745 
1 1 1   11    2   10 o  373.384   2.0881  1394.59   15.580  1392.36   22.485  1396.64   21.609  373.096   3.0133  373.673   2.8914 -0.5773926 4.176178 
1 1 1   11    2   11 o  329.934   1.8393  1088.18   12.132  1109.40   17.450  1068.32   16.879  333.046   2.6198  326.822   2.5823 6.223785 3.678512 
1 1 1   11    2   12 o  343.733   1.8964  1181.74   13.037  1181.42   18.392  1182.07   18.483  343.685   2.6757  343.780   2.6882 -0.9454346E-01 3.792872 
1 1 1   11    2   13 o  115.215   1.3996  132.971   3.1891  131.299   4.8732  134.224   4.2175  114.579   2.1266  115.850   1.8203 -1.271049 2.799210 
1 1 1   11    2   14 o  239.152   1.6732  572.230   7.9977  565.355   11.484  578.704   11.145  237.757   2.4151  240.548   2.3165 -2.791870 3.346467 
1 1 1   11    2   15 o  182.549   1.2952  332.377   4.7202  319.224   6.4435  347.609   6.9341  178.663   1.8033  186.436   1.8597 -7.773651 2.590370 
1 1 1   11    2   16 o  125.352   1.8625  157.640   4.6288  153.255   6.9708  161.098   6.1905  123.787   2.8156  126.917   2.4388 -3.129936 3.725006 
1 1 1   11    2   17 o  638.090   3.4750  4070.79   44.055  4051.80   58.948  4094.83   66.307  636.419   4.6312  639.760   5.1822 -3.340637 6.950026 
1 1 1   11    2   18 o  316.018   1.8669  998.098   11.734  1005.28   17.574  992.317   15.762  317.042   2.7715  314.994   2.5019 2.047760 3.733744 
1 1 1   11    2   19 o  510.465   2.6625  2605.84   27.178  2633.13   38.844  2579.68   38.039  513.081   3.7854  507.848   3.7451 5.232819 5.324962 
1 1 1   11    2   20 o  254.410   1.5839  648.182   8.0254  657.503   10.905  637.172   11.853  256.409   2.1266  252.411   2.3479 3.997421 3.167812 
1 1 1   11    2   21 o  220.422   1.4386  485.798   6.3414  479.875   8.8854  491.947   9.0532  219.053   2.0281  221.791   2.0409 -2.738266 2.877272 
1 1 1   11    2   22 o  479.812   2.6468  2305.21   25.322  2335.55   34.611  2270.27   37.143  483.218   3.5814  476.406   3.8983 6.811554 5.293660 
1 1 1   11    2   23 o  440.875   2.3215  1943.98   20.469  1958.09   29.140  1930.23   28.759  442.453   3.2930  439.296   3.2733 3.157806 4.643065 
1 1 1   11    2   24 o  425.745   2.2492  1812.59   19.147  1794.53   26.740  1831.59   27.430  423.570   3.1564  427.920   3.2051 -4.349213 4.498416 
1 1 1   11    2   25 o  311.352   1.9037  968.479   11.773  978.879   17.762  960.328   15.723  312.838   2.8388  309.866   2.5371 2.972168 3.807365 
1 1 1   11    2   26 o  698.372   3.5749  4879.69   49.924  4836.86   69.835  4924.45   71.396  695.242   5.0223  701.503   5.0888 -6.260498 7.149826 
1 1 1   11    2   27 o  129.887   1.7833  168.654   4.5139  168.372   5.7654  169.101   7.2558  129.749   2.2218  130.025   2.7902 -0.2756042 3.566689 
1 1 1   11    2   28 o  104.541   1.4307  109.278   2.9573  109.153   3.8983  109.449   4.5389  104.471   1.8657  104.610   2.1694 -0.1394501 2.861354 
1 1 1   11    2   29 o  352.943   1.8960  1245.78   13.382  1257.81   19.104  1234.19   18.752  354.615   2.6936  351.270   2.6692 3.344818 3.792099 
1 1 1   11    2   30 o  187.756   1.6079  353.902   5.9214  359.510   7.6907  345.739   9.2796  189.593   2.0282  185.919   2.4956 3.673904 3.215845 
1 1 1   11    2   31 o  274.281   1.5998  752.420   8.6633  752.172   11.376  752.763   13.367  274.232   2.0741  274.330   2.4364 -0.9783936E-01 3.199659 
1 1 1   11    2   32 o  335.211   2.0122  1123.84   13.488  1138.39   19.292  1109.93   18.864  337.332   2.8595  333.090   2.8317 4.241882 4.024309 
1 1 1   11    2   33 o  154.103   1.3663  237.525   4.1911  237.475   5.6572  237.585   6.2397  154.087   1.8357  154.120   2.0243 -0.3253174E-01 2.732698 
1 1 1   11    2   34 o  130.130   1.4761  169.393   3.8416  168.042   5.4290  170.749   5.4367  129.610   2.0944  130.650   2.0806 -1.040268 2.952183 
1 1 1   11    2   35 o  199.516   1.5521  398.178   6.1923  402.024   8.8483  394.487   8.6690  200.460   2.2070  198.573   2.1828 1.887207 3.104117 
1 1 1   11    2   36 o  131.950   1.1767  173.979   3.1035  182.184   4.4656  166.313   4.3163  134.956   1.6544  128.944   1.6737 6.012665 2.353404 
1 1 1   11    2   37 o  207.650   1.3582  431.333   5.6397  428.956   7.9002  433.803   8.0534  207.068   1.9076  208.233   1.9337 -1.165359 2.716327 
1 1 1   11    2   38 o  142.164   1.1231  202.139   3.1927  207.064   4.5485  197.355   4.4826  143.871   1.5808  140.457   1.5957 3.414169 2.246147 
1 1 1   11    2   39 o  268.916   1.6196  723.752   8.7104  729.290   12.376  718.316   12.261  269.935   2.2924  267.897   2.2884 2.038208 3.239182 
1 1 1   11    2   40 o  161.245   1.1250  260.101   3.6276  258.590   5.0812  261.672   5.1806  160.768   1.5803  161.722   1.6017 -0.9540558 2.250054 
1 1 1   11    2   41 o   80.385   1.0036   64.663   1.6131   65.359   2.2615   63.944   2.3014   80.825   1.3990   79.945   1.4394 0.8808746 2.007269 
1 1 1   11    2   42 o  140.878   1.1083  198.566   3.1213  199.836   4.4867  197.374   4.3451  141.313   1.5875  140.443   1.5469 0.8708038 2.216572 
1 1 1   11    2   43 o  144.212   1.0740  208.119   3.0972  212.163   4.3929  204.121   4.3676  145.606   1.5085  142.818   1.5291 2.787796 2.147915 
1 1 1   11    2   44 o   69.929   0.9669   49.045   1.3487   50.884   1.8631   47.022   1.9548   71.311   1.3063   68.548   1.4258 2.763504 1.933796 
1 1 1   11    2   45 o  108.873   0.9286  118.590   2.0217  116.596   2.8337  120.657   2.8852  107.941   1.3126  109.804   1.3138 -1.863724 1.857152 
1 1 1   11    2   46 o   68.137   0.9195   46.454   1.2373   46.520   1.9079   46.405   1.6254   68.175   1.3993   68.099   1.1934 0.7584381E-01 1.839066 
1 1 1   11    2   47 o  111.790   0.8200  124.693   1.8256  121.336   2.4558  128.839   2.7292  110.117   1.1151  113.464   1.2027 -3.347725 1.640096 
1 1 1   11    2   48 o   32.442   1.1217   10.670   0.7152   11.372   0.9475   9.7414   1.0903   33.702   1.4057   31.183   1.7483 2.519154 2.243312 
1 1 1   11    2   49 o   62.975   0.6906   39.723   0.8661   40.116   1.1751   39.255   1.2814   63.319   0.9279   62.632   1.0230 0.6874657 1.381127 
1 1 1   11    2   50 o  131.051   0.8509  171.935   2.2298  171.604   3.1275  172.277   3.1801  130.924   1.1944  131.179   1.2121 -0.2545013 1.701706 
1 1 1   11    2   51 o   91.086   0.6931   82.909   1.2605   80.926   1.7248   85.182   1.8466   89.921   0.9591   92.252   1.0008 -2.330940 1.386182 
1 1 1   11    2   52 o   79.660   0.6418   63.482   1.0214   62.900   1.4081   64.129   1.4837   79.276   0.8881   80.043   0.9268 -0.7676010 1.283632 
1 1 1   11    2   53 o   91.629   0.6603   84.056   1.2100   85.532   1.7101   82.577   1.7122   92.436   0.9250   90.823   0.9426 1.612740 1.320677 
1 1 1   11    2   54 f   37.805   0.7412   14.309   0.5590   14.226   0.7633   14.404   0.8210   37.689   1.0127   37.920   1.0825 -0.2314262 1.482323 
1 1 1   11    2   55 o   14.276   1.5593   2.2130   0.4076   2.6323   0.5301   1.6065   0.6375   16.187   1.6373   12.365   2.6543 3.822290 3.118613 
1 1 1   11    2   56 o   36.091   0.6932   13.074   0.4995   13.636   0.6966   12.480   0.7166   36.893   0.9441   35.290   1.0153 1.602623 1.386384 
1 1 1   11    2   57 o   27.509   0.7139   7.6349   0.3894   8.0133   0.5255   7.1741   0.5798   28.276   0.9292   26.743   1.0841 1.532475 1.427802 
1 1 1   11    2   58 o   68.951   0.5651   47.485   0.7709   48.637   1.1865   46.643   1.0142   69.663   0.8516   68.238   0.7431 1.424957 1.130262 
1 1 1   11    2   59 o   19.655   0.7459   4.0066   0.2817   4.4607   0.3651   3.3387   0.4428   21.090   0.8656   18.220   1.2150 2.869593 1.491807 
1 1 1   11    2   60 o   25.616   0.4894   6.6385   0.2466   6.9579   0.3253   6.2074   0.3780   26.353   0.6172   24.879   0.7596 1.473839 0.9787669 
1 1 1   11    2   61 o   19.260   0.6198   3.8834   0.2225   4.2220   0.2765   3.2616   0.3746   20.519   0.6737   18.000   1.0406 2.518881 1.239658 
1 1 1   11    2   62 o   20.462   0.4873   4.2311   0.1975   4.4567   0.2662   3.9548   0.2946   21.079   0.6315   19.844   0.7423 1.234144 0.9745645 
1 1 1   11    2   63 o   39.374   0.3580   15.519   0.2768   15.651   0.4357   15.430   0.3585   39.505   0.5514   39.242   0.4568 0.2629280 0.7160500 
1 1 1   11    2   64 o   14.315   0.6930   2.1209   0.1843   1.9386   0.3201   2.2113   0.2254   13.811   1.1588   14.818   0.7604 -1.007224 1.385989 
1 1 1   11    2   65 o   14.816   0.6738   2.3023   0.1753   2.0568   0.3323   2.3969   0.2063   14.200   1.1701   15.432   0.6685 -1.231451 1.347612 
1 1 1   11    2   66 f   7.4567   1.2001   0.5910   0.1601   0.6330   0.3077   0.5754   0.1875   7.5473   2.0044   7.3660   1.3205 0.1812911 2.400295 
1 1 1   11    2   67 o   8.6160   0.8070   0.7489   0.1319   0.8124   0.2295   0.7177   0.1611   8.8473   1.2969   8.3848   0.9608 0.4625454 1.613997 
1 1 1   11    2   68 o   14.519   0.4290   2.1383   0.1160   2.1137   0.2049   2.1499   0.1407   14.428   0.7102   14.611   0.4816 -0.1830626 0.8580877 
1 1 1   11    2   69 o   5.8643   0.9593   0.3890   0.1091   0.3187   0.1843   0.4269   0.1353   5.3298   1.6010   6.3987   1.0574 -1.068830 1.918696 
1 1 1   11    2   70 o   4.0914   1.0277   0.1644   0.1033   0.2029   0.1687   0.1413   0.1307   4.3928   1.5444   3.7899   1.3564 0.6028767 2.055497 
1 1 1   11    2   71 o   14.440   0.2763   2.1886   0.0620   1.9693   0.1398   2.2425   0.0692   13.930   0.5017   14.951   0.2316 -1.021455 0.5525410 
1 1 1   11    2   72 o   6.6893   0.6724   0.5073   0.0748   0.4248   0.1419   0.5391   0.0880   6.1311   1.1997   7.2476   0.6074 -1.116508 1.344709 
1 1 1   11    2   73 o   4.2986   0.8237   0.2470   0.0827   0.0191   0.1724   0.3152   0.0943   3.1757   1.3991   5.4216   0.8696 -2.245847 1.647307 
1 1 1   11    2   74 o   3.8180   0.9037   0.1473   0.0725   0.2643   0.1471   0.1098   0.0833   4.4978   1.4442   3.1383   1.0868 1.359497 1.807454 
1 1 1   11    2   75 o   13.509   0.2801   2.0199   0.0641   1.5464   0.1222   2.1998   0.0753   12.247   0.4989   14.772   0.2549 -2.525241 0.5601859 
1 1 1   11    2   76 o   5.2407   0.6373   0.3144   0.0492   0.2917   0.1143   0.3196   0.0545   4.9108   1.1770   5.5706   0.4890 -0.6598158 1.274541 
1 1 1   11    2   77 o   3.0020   0.7249   0.0992   0.0523   0.0941   0.0724   0.1047   0.0756   2.9390   1.0136   3.0649   1.0367 -0.1258450 1.449848 
1 1 1   11    2   78 o   2.5914   0.7458   0.0479   0.0603   0.0403   0.0930   0.0534   0.0792   2.6001   1.0820   2.5827   1.0268 0.1741767E-01 1.491631 
1 1 1   11    2   79 o   2.6517   0.7101   0.0662   0.0521   0.0470   0.0818   0.0792   0.0675   2.5503   1.0318   2.7531   0.9759 -0.2028265 1.420267 
1 1 1   11    2   80 o   2.2847   0.6740   0.0228   0.0519   0.0460   0.0731  -0.0008   0.0737   2.4638   0.9840   2.1055   0.9212 0.3583131 1.347914 
1 1 1   11    2   81 o   2.4896   0.6825   0.0532   0.0485   0.0430   0.0738   0.0609   0.0644   2.4441   0.9838   2.5351   0.9462 -0.9095144E-01 1.364938 
1 1 1   11    3    0 o  216.943   2.0913  470.966   12.827  470.966   12.827  470.966   12.827  216.943   2.9576  216.943   2.9576 0.000000 0.000000 
1 1 1   11    3    1 o  472.034   3.1566  2229.14   29.797  2208.09   41.770  2250.96   42.519  469.767   4.4458  474.302   4.4823 -4.535583 6.313168 
1 1 1   11    3    2 o  352.716   2.5084  1242.98   17.487  1234.43   22.994  1254.71   26.932  351.289   3.2728  354.143   3.8024 -2.854706 5.016896 
1 1 1   11    3    3 o  523.766   3.2362  2741.73   33.867  2675.43   46.674  2815.44   49.219  517.091   4.5131  530.440   4.6394 -13.34845 6.472448 
1 1 1   11    3    4 o   61.074   2.4785   37.645   2.9620   35.625   4.6326   39.042   3.8522   59.673   3.8816   62.475   3.0830 -2.801529 4.957036 
1 1 1   11    3    5 o  241.868   1.6642  584.950   8.0492  571.742   11.290  598.603   11.479  239.092   2.3610  244.644   2.3460 -5.552155 3.328420 
1 1 1   11    3    6 o  614.511   3.3495  3778.63   41.165  3787.47   58.431  3769.91   58.003  615.224   4.7488  613.799   4.7249 1.425842 6.698923 
1 1 1   11    3    7 o  379.601   2.1766  1440.63   16.516  1463.06   23.807  1419.81   22.933  382.447   3.1124  376.754   3.0435 5.692444 4.353184 
1 1 1   11    3    8 o  177.720   1.4171  316.428   5.0101  310.304   7.4420  321.505   6.7756  176.144   2.1125  179.297   1.8895 -3.152954 2.834203 
1 1 1   11    3    9 o  196.935   1.6822  388.230   6.5895  384.578   9.8212  391.220   8.8868  196.090   2.5043  197.779   2.2466 -1.689484 3.364324 
1 1 1   11    3   10 f  483.464   2.6800  2337.59   25.907  2364.38   37.161  2312.25   36.136  486.157   3.8219  480.770   3.7581 5.386414 5.360068 
1 1 1   11    3   11 o  345.900   2.1964  1195.52   15.152  1181.01   20.609  1212.59   22.352  343.620   2.9988  348.179   3.2098 -4.559174 4.392717 
1 1 1   11    3   12 o  352.602   2.0420  1243.36   14.399  1232.13   20.201  1254.96   20.530  350.984   2.8778  354.220   2.8980 -3.235901 4.084082 
1 1 1   11    3   13 o  234.494   1.6494  550.431   7.7195  541.688   11.234  558.253   10.625  232.728   2.4136  236.261   2.2487 -3.533691 3.298745 
1 1 1   11    3   14 o  930.934   4.7504  8673.92   88.444  8659.68  124.731  8688.32  125.430  930.168   6.7047  931.701   6.7313 -1.533508 9.500704 
1 1 1   11    3   15 o  422.267   2.3110  1784.00   19.511  1813.99   27.398  1753.15   27.791  425.870   3.2167  418.665   3.3190 7.204681 4.622043 
1 1 1   11    3   16 o  211.687   1.6389  447.380   6.7604  444.747   8.6247  451.577   10.887  210.883   2.0449  212.492   2.5617 -1.608810 3.277809 
1 1 1   11    3   17 o  285.667   1.7855  814.989   10.151  804.908   13.653  827.451   15.180  283.696   2.4062  287.638   2.6387 -3.942505 3.571075 
1 1 1   11    3   18 o  458.863   2.5405  2105.48   23.311  2131.33   33.356  2080.80   32.590  461.615   3.6130  456.111   3.5726 5.503448 5.081085 
1 1 1   11    3   19 o  390.478   2.1997  1524.97   17.179  1530.40   24.318  1519.56   24.270  391.172   3.1084  389.784   3.1133 1.387146 4.399394 
1 1 1   11    3   20 o  209.367   1.7541  438.653   7.3233  441.890   10.001  434.911   10.753  210.202   2.3789  208.533   2.5783 1.668274 3.508105 
1 1 1   11    3   21 o  250.148   1.7255  625.100   8.6231  640.290   12.544  611.493   11.873  253.025   2.4789  247.271   2.4008 5.754440 3.450916 
1 1 1   11    3   22 o  128.301   1.6297  164.883   4.1375  166.421   5.4803  162.846   6.3094  128.998   2.1242  127.603   2.4723 1.395409 3.259488 
1 1 1   11    3   23 o  272.964   1.6914  745.274   9.2263  743.080   13.312  747.301   12.799  272.576   2.4419  273.351   2.3411 -0.7745972 3.382849 
1 1 1   11    3   24 o  168.751   1.6897  284.418   5.6864  279.871   7.7270  289.789   8.3983  167.282   2.3096  170.219   2.4669 -2.936691 3.379323 
1 1 1   11    3   25 o   64.459   1.8860   41.518   2.4291   39.082   3.3839   44.109   3.4891   62.509   2.7067   66.408   2.6270 -3.898872 3.771926 
1 1 1   11    3   26 o  748.203   4.2519  5603.85   63.254  5601.10   94.700  5606.07   84.995  747.997   6.3302  748.409   5.6784 -0.4117432 8.503856 
1 1 1   11    3   27 o  241.891   2.1037  586.150   9.8162  581.871   16.151  588.656   12.361  241.181   3.3483  242.600   2.5477 -1.418488 4.207366 
1 1 1   11    3   28 o  128.401   1.3952  165.903   3.5114  170.278   4.5678  159.583   5.4903  130.484   1.7503  126.317   2.1732 4.167236 2.790424 
1 1 1   11    3   29 o  511.970   2.7965  2621.77   28.473  2614.94   38.267  2630.25   42.618  511.238   3.7426  512.702   4.1562 -1.463867 5.592986 
1 1 1   11    3   30 o  195.862   1.5551  383.392   6.0880  392.003   8.7963  375.475   8.4347  197.971   2.2216  193.753   2.1767 4.217789 3.110211 
1 1 1   11    3   31 o  328.134   1.8816  1077.04   12.348  1081.47   17.544  1072.70   17.381  328.801   2.6679  327.467   2.6539 1.334137 3.763139 
1 1 1   11    3   32 o  322.032   2.0198  1037.83   12.993  1030.79   18.808  1044.25   17.971  320.984   2.9297  323.081   2.7812 -2.097137 4.039629 
1 1 1   11    3   33 o   30.678   4.1825   9.7605   2.4713   10.324   3.5006   9.2010   3.4895   31.600   5.7515   29.755   6.0738 1.844732 8.364912 
1 1 1   11    3   34 o  191.234   1.7265  365.301   6.4934  362.681   8.4324  369.119   10.178  190.401   2.2144  192.066   2.6496 -1.664734 3.453070 
1 1 1   11    3   35 o  156.762   1.4173  246.107   4.4277  249.165   6.0335  242.540   6.5180  157.821   1.9115  155.703   2.0931 2.117920 2.834586 
1 1 1   11    3   36 o  367.659   2.2852  1353.16   16.802  1344.42   23.559  1362.20   23.968  366.453   3.2145  368.865   3.2490 -2.411591 4.570395 
1 1 1   11    3   37 o  171.135   1.3111  293.004   4.4869  292.853   6.2910  293.160   6.4013  171.091   1.8385  171.179   1.8698 -0.8824158E-01 2.622248 
1 1 1   11    3   38 o  219.270   1.4949  481.095   6.5551  478.911   9.1881  483.359   9.3547  218.764   2.1000  219.776   2.1282 -1.011673 2.989889 
1 1 1   11    3   39 o  131.293   1.1898  172.405   3.1193  173.535   4.5472  171.400   4.2869  131.697   1.7264  130.888   1.6376 0.8088531 2.379562 
1 1 1   11    3   40 o  189.955   1.4164  360.951   5.3771  356.328   7.4403  366.005   7.7797  188.685   1.9716  191.225   2.0342 -2.539856 2.832867 
1 1 1   11    3   41 o  182.979   1.3670  334.806   4.9966  328.768   6.8713  341.582   7.2788  181.233   1.8957  184.724   1.9702 -3.491058 2.734097 
1 1 1   11    3   42 f   92.632   1.0862   85.918   2.0111   87.845   2.8154   83.910   2.8738   93.694   1.5024   91.569   1.5692 2.125259 2.172462 
1 1 1   11    3   43 o  134.475   1.1952  181.266   3.1772  182.749   4.1953  179.271   4.8652  135.131   1.5523  133.819   1.8178 1.312057 2.390448 
1 1 1   11    3   44 o   34.922   1.5637   12.078   1.0826   11.228   1.4219   13.252   1.6699   33.479   2.1235   36.366   2.2959 -2.886868 3.127409 
1 1 1   11    3   45 o  113.477   0.9891  128.443   2.2345  124.602   2.9998  133.229   3.3490  111.581   1.3442  115.372   1.4514 -3.790466 1.978250 
1 1 1   11    3   46 o  138.539   1.0675  192.136   2.9548  192.010   4.0851  192.275   4.2791  138.495   1.4748  138.584   1.5439 -0.8850098E-01 2.135092 
1 1 1   11    3   47 o   91.854   0.8509   84.445   1.5602   84.513   2.1407   84.368   2.2786   91.896   1.1647   91.812   1.2409 0.8354187E-01 1.701889 
1 1 1   11    3   48 o  119.627   0.9025  143.216   2.1574  142.394   2.9843  144.116   3.1224  119.270   1.2511  119.984   1.3012 -0.7142487 1.805059 
1 1 1   11    3   49 o   37.888   1.0709   14.486   0.8004   15.113   1.0619   13.662   1.2178   38.849   1.3667   36.926   1.6489 1.923203 2.141701 
1 1 1   11    3   50 o   32.198   1.1431   10.592   0.7184   11.550   0.9467   9.2897   1.1031   33.958   1.3939   30.437   1.8121 3.521090 2.286197 
1 1 1   11    3   51 o   20.952   1.4618   4.4134   0.5984   4.4331   0.7693   4.3832   0.9523   21.020   1.8300   20.883   2.2801 0.1376839 2.923668 
1 1 1   11    3   52 o   77.171   0.7639   59.381   1.1632   58.142   1.5180   61.143   1.8106   76.208   0.9959   78.135   1.1586 -1.926605 1.527850 
1 1 1   11    3   53 o   35.299   0.8752   12.395   0.5955   12.156   0.7450   12.819   0.9911   34.839   1.0692   35.759   1.3858 -0.9201927 1.750319 
1 1 1   11    3   54 o   23.172   1.0700   5.3864   0.4810   5.3778   0.6098   5.4006   0.7823   23.158   1.3166   23.187   1.6870 -0.2862930E-01 2.139959 
1 1 1   11    3   55 o   52.101   0.6191   27.268   0.6401   27.921   0.8592   26.453   0.9595   52.809   0.8135   51.392   0.9336 1.416233 1.238255 
1 1 1   11    3   56 o   46.031   0.6218   21.326   0.5661   21.964   0.7536   20.500   0.8576   46.831   0.8046   45.230   0.9481 1.600700 1.243504 
1 1 1   11    3   57 o   46.693   0.6014   21.878   0.5593   22.208   0.7608   21.490   0.8252   47.082   0.8079   46.305   0.8910 0.7766953 1.202783 
1 1 1   11    3   58 o   31.508   0.6655   9.9501   0.4158   9.9126   0.5529   9.9989   0.6309   31.445   0.8792   31.570   0.9992 -0.1251507 1.330923 
1 1 1   11    3   59 o   36.800   0.5331   13.619   0.3848   13.806   0.4996   13.347   0.6033   37.120   0.6729   36.480   0.8269 0.6404495 1.066158 
1 1 1   11    3   60 o   5.9426   1.6124   0.0348   0.2914  -0.2958   0.3672   0.5970   0.4788   4.0993   1.8958   7.7859   2.6088 -3.686644 3.224866 
1 1 1   11    3   61 o   12.012   0.9930   1.4756   0.2361   1.6740   0.3285   1.2637   0.3395   12.868   1.2763   11.156   1.5216 1.712887 1.986035 
1 1 1   11    3   62 o   7.9653   1.2757   0.6885   0.1977   0.7692   0.2616   0.5813   0.3017   8.5517   1.5891   7.3789   1.9961 1.172743 2.551444 
1 1 1   11    3   63 o   4.5552   1.2934   0.1104   0.1794   0.1255   0.2407   0.0916   0.2689   4.5412   1.7948   4.5693   1.8628 -0.2803373E-01 2.586754 
1 1 1   11    3   64 o   9.4486   0.8525   0.9139   0.1600   1.0291   0.2257   0.7975   0.2269   10.062   1.1216   8.8354   1.2843 1.226460 1.705097 
1 1 1   11    3   65 o   17.961   0.3584   3.2717   0.1254   3.3950   0.1618   3.0863   0.1984   18.398   0.4396   17.524   0.5661 0.8736553 0.7167664 
1 1 1   11    3   66 o   14.289   0.4153   2.0880   0.1158   2.2337   0.1517   1.8840   0.1795   14.908   0.5087   13.669   0.6565 1.239219 0.8305444 
1 1 1   11    3   67 o   10.152   0.6871   1.0901   0.1342   0.8889   0.2079   1.2338   0.1757   9.2842   1.1194   11.021   0.7970 -1.736425 1.374135 
1 1 1   11    3   68 o   5.6304   1.0843   0.3645   0.1249   0.2810   0.2116   0.4092   0.1547   5.1363   1.7341   6.1246   1.3023 -0.9882631 2.168696 
1 1 1   11    3   69 o   6.5426   0.8995   0.4810   0.1097   0.4061   0.1817   0.5240   0.1376   5.9829   1.5158   7.1023   0.9690 -1.119426 1.799040 
1 1 1   11    3   70 o   5.5206   0.9655   0.3297   0.1027   0.4148   0.1738   0.2841   0.1273   6.0099   1.4589   5.0314   1.2651 0.9784837 1.931031 
1 1 1   11    3   71 o   5.9789   0.8322   0.4224   0.0909   0.3125   0.1551   0.4800   0.1122   5.1724   1.4444   6.7855   0.8270 -1.613106 1.664407 
1 1 1   11    3   72 o   11.029   0.3546   1.2345   0.0696   1.2522   0.1336   1.2280   0.0815   11.035   0.6051   11.023   0.3697 0.1173782E-01 0.7091138 
1 1 1   11    3   73 o   7.8669   0.4645   0.6333   0.0671   0.6810   0.1236   0.6134   0.0799   8.0083   0.7719   7.7256   0.5170 0.2826977 0.9290069 
1 1 1   11    3   74 o   3.4627   0.8886   0.1350   0.0750   0.1308   0.1414   0.1366   0.0885   3.5015   1.3783   3.4240   1.1217 0.7749176E-01 1.777122 
1 1 1   11    3   75 o   2.5015   0.7833  -0.0003   0.0771  -0.0354   0.1260   0.0206   0.0974   2.4955   1.1372   2.5075   1.0775 -0.1194310E-01 1.566577 
1 1 1   11    3   76 o   4.6929   0.6653   0.3076   0.0616   0.0851   0.1054   0.4234   0.0760   3.0189   1.1893   6.3670   0.5969 -3.348032 1.330649 
1 1 1   11    3   77 o   4.3887   0.6807   0.2663   0.0518   0.1236   0.1124   0.3048   0.0584   3.3535   1.2504   5.4240   0.5383 -2.070525 1.361353 
1 1 1   11    3   78 o   2.1724   0.6954  -0.0270   0.0619  -0.0093   0.1057  -0.0362   0.0764   2.4184   1.0769   1.9264   0.8801 0.4920758 1.390792 
1 1 1   11    3   79 o   3.7727   0.7713   0.1568   0.0610   0.2306   0.1002   0.1134   0.0769   4.3818   1.1345   3.1636   1.0453 1.218198 1.542687 
1 1 1   11    3   80 o   2.1660   0.6818  -0.0225   0.0623  -0.0848   0.0952   0.0242   0.0823   1.9513   0.9209   2.3807   1.0056 -0.4294252 1.363576 
1 1 1   11    4    0 o  147.264   1.5479  217.024   6.4441  217.024   6.4441  217.024   6.4441  147.264   2.1890  147.264   2.1890 0.000000 0.000000 
1 1 1   11    4    1 o  214.779   1.6207  462.187   6.9334  471.220   9.4429  451.621   10.213  217.061   2.1752  212.496   2.4031 4.565002 3.241310 
1 1 1   11    4    2 o  299.425   1.7485  895.380   10.458  871.289   14.372  922.490   15.246  295.151   2.4347  303.698   2.5101 -8.546753 3.496902 
1 1 1   11    4    3 o  392.542   2.6767  1541.29   20.549  1540.43   26.421  1542.60   32.689  392.421   3.3664  392.664   4.1625 -0.2434082 5.353439 
1 1 1   11    4    4 o  217.684   1.7461  474.686   7.5441  480.183   10.099  467.743   11.348  219.115   2.3044  216.253   2.6239 2.861557 3.492145 
1 1 1   11    4    5 o  339.768   1.9138  1154.07   12.999  1135.26   18.075  1174.21   18.709  336.903   2.6826  342.633   2.7302 -5.729736 3.827556 
1 1 1   11    4    6 o  109.520   1.6038  120.315   3.5026  113.213   5.0476  126.911   4.8643  106.393   2.3721  112.647   2.1591 -6.254219 3.207606 
1 1 1   11    4    7 o  123.044   1.6423  151.511   4.0389  146.560   5.7429  156.357   5.6814  121.053   2.3721  125.034   2.2720 -3.981209 3.284580 
1 1 1   11    4    8 o  438.428   2.5350  1919.26   22.142  1961.70   32.955  1884.33   29.895  442.833   3.7209  434.024   3.4439 8.809296 5.070092 
1 1 1   11    4    9 o  813.998   4.4977  6634.54   73.188  6715.15  102.321  6550.10  104.727  819.076   6.2461  808.920   6.4733 10.15631 8.995416 
1 1 1   11    4   10 o  178.303   1.7768  316.884   6.2848  326.217   9.5757  309.821   8.3300  180.600   2.6511  176.006   2.3664 4.594162 3.553597 
1 1 1   11    4   11 o  551.411   3.0227  3041.60   33.334  3027.42   46.910  3056.06   47.377  550.114   4.2637  552.709   4.2859 -2.595154 6.045485 
1 1 1   11    4   12 o   88.600   1.8299   78.061   3.2028   81.298   4.9760   75.771   4.1849   90.159   2.7596   87.042   2.4039 3.116707 3.659833 
1 1 1   11    4   13 o  143.431   1.6235  205.122   4.6496  194.856   6.3576  216.927   6.8175  139.584   2.2773  147.277   2.3145 -7.693039 3.247038 
1 1 1   11    4   14 o  345.645   2.0098  1194.87   13.894  1194.29   19.631  1195.46   19.667  345.561   2.8404  345.730   2.8442 -0.1687927 4.019629 
1 1 1   11    4   15 o  406.997   2.2956  1656.45   18.683  1673.84   26.696  1639.75   26.157  409.090   3.2628  404.903   3.2300 4.186798 4.591164 
1 1 1   11    4   16 o  327.459   2.0408  1073.82   13.289  1085.81   17.913  1059.15   19.817  329.497   2.7182  325.422   3.0448 4.075348 4.081588 
1 1 1   11    4   17 o  600.943   3.4607  3614.76   41.381  3592.17   61.621  3633.32   55.847  599.220   5.1418  602.666   4.6334 -3.446228 6.921429 
1 1 1   11    4   18 o  402.687   2.2650  1621.84   18.242  1623.45   25.788  1620.23   25.808  402.887   3.2004  402.486   3.2061 0.4005127 4.530049 
1 1 1   11    4   19 o  560.096   3.0513  3137.56   34.176  3168.59   48.823  3107.74   47.855  562.810   4.3375  557.382   4.2929 5.428772 6.102653 
1 1 1   11    4   20 o  309.044   2.0976  954.704   12.939  947.055   17.709  963.463   18.949  307.719   2.8775  310.370   3.0527 -2.651184 4.195136 
1 1 1   11    4   21 o  253.094   1.8318  641.210   9.2533  649.960   12.734  631.420   13.469  254.927   2.4977  251.262   2.6802 3.664627 3.663591 
1 1 1   11    4   22 o  215.904   1.4370  466.188   6.2051  465.786   8.7392  466.597   8.8119  215.811   2.0247  215.998   2.0398 -0.1875305 2.874088 
1 1 1   11    4   23 o  221.845   1.4603  492.184   6.4792  489.146   9.1253  495.272   9.2011  221.155   2.0631  222.535   2.0673 -1.380508 2.920679 
1 1 1   11    4   24 o  516.309   2.7550  2667.19   28.425  2676.13   39.438  2657.53   41.006  517.214   3.8126  515.404   3.9780 1.809448 5.510018 
1 1 1   11    4   25 o  134.456   1.6538  181.238   4.4275  185.866   6.0304  175.825   6.5213  136.324   2.2118  132.588   2.4592 3.735596 3.307524 
1 1 1   11    4   26 o  433.279   2.6309  1879.90   22.505  1866.37   34.663  1889.76   29.588  431.916   4.0127  434.642   3.4037 -2.726196 5.261897 
1 1 1   11    4   27 o  509.673   2.6517  2598.38   27.026  2623.40   38.590  2574.29   37.862  512.080   3.7680  507.266   3.7319 4.813873 5.303333 
1 1 1   11    4   28 o  144.106   1.4825  207.247   4.0946  206.133   5.1002  209.267   6.8678  143.565   1.7763  144.646   2.3740 -1.081131 2.964956 
1 1 1   11    4   29 o  483.428   2.5811  2338.23   24.925  2337.32   34.401  2339.23   36.163  483.335   3.5587  483.520   3.7396 -0.1850281 5.162288 
1 1 1   11    4   30 o  383.523   2.3049  1471.47   17.252  1470.95   22.101  1472.29   27.603  383.456   2.8818  383.590   3.5980 -0.1336670 4.609834 
1 1 1   11    4   31 o   98.770   1.3369   96.739   2.6247  104.887   3.9898   90.523   3.4849  102.404   1.9481   95.135   1.8316 7.269157 2.673868 
1 1 1   11    4   32 o  188.147   1.3061  352.821   4.8723  344.964   6.4459  363.293   7.4417  185.714   1.7354  190.580   1.9524 -4.865280 2.612199 
1 1 1   11    4   33 o  184.993   1.4408  342.366   5.3285  343.310   7.4308  341.367   7.6451  185.256   2.0055  184.729   2.0693 0.5269623 2.881687 
1 1 1   11    4   34 f  107.223   1.6258  116.101   3.2609  118.130   3.9814  111.965   5.6833  108.670   1.8319  105.777   2.6865 2.893578 3.251599 
1 1 1   11    4   35 o  156.120   1.7819  243.961   5.2825  244.103   6.5184  243.690   9.0162  156.202   2.0865  156.037   2.8891 0.1649323 3.563787 
1 1 1   11    4   36 o   84.355   1.3701   71.308   2.2972   72.286   3.0935   70.105   3.4299   85.004   1.8196   83.707   2.0488 1.296997 2.740163 
1 1 1   11    4   37 o  212.266   1.6545  449.135   6.9452  439.301   9.1169  462.733   10.721  209.521   2.1757  215.012   2.4931 -5.491440 3.308905 
1 1 1   11    4   38 o  144.796   1.2885  209.917   3.7289  215.287   5.2238  204.338   5.3245  146.687   1.7806  142.905   1.8630 3.782272 2.577048 
1 1 1   11    4   39 o   41.693   1.9572   17.351   1.6205   16.939   2.1558   17.887   2.4571   41.128   2.6209   42.257   2.9074 -1.128941 3.914306 
1 1 1   11    4   40 o   50.291   1.5784   25.553   1.5567   26.609   2.0363   24.068   2.4148   51.559   1.9748   49.023   2.4629 2.536289 3.156851 
1 1 1   11    4   41 o  141.221   1.1696  199.572   3.2995  199.273   4.5530  199.902   4.7883  141.112   1.6133  141.329   1.6940 -0.2173309 2.339297 
1 1 1   11    4   42 o  100.510   1.0531  101.031   2.1117  100.245   2.8818  101.943   3.1031  100.090   1.4396  100.929   1.5373 -0.8392639 2.106103 
1 1 1   11    4   43 o   33.869   1.7596   11.539   1.1824   11.863   1.5883   11.136   1.7709   34.409   2.3079   33.328   2.6568 1.080750 3.519242 
1 1 1   11    4   44 o   33.073   1.6337   10.834   1.0742   9.5819   1.4337   12.436   1.6220   30.920   2.3185   35.226   2.3023 -4.306450 3.267390 
1 1 1   11    4   45 f   87.820   0.9157   77.266   1.6065   79.923   2.2473   74.489   2.2974   89.367   1.2573   86.272   1.3315 3.095222 1.831309 
1 1 1   11    4   46 o  128.119   0.9709  164.215   2.4849  162.462   3.4260  166.160   3.6096  127.401   1.3446  128.837   1.4009 -1.436440 1.941710 
1 1 1   11    4   47 o   54.820   0.9910   30.096   1.0856   30.278   1.5064   29.899   1.5659   54.995   1.3696   54.646   1.4327 0.3484535 1.982059 
1 1 1   11    4   48 o   68.331   0.9331   46.722   1.2748   48.036   1.8260   45.472   1.7806   69.268   1.3181   67.394   1.3211 1.874123 1.866175 
1 1 1   11    4   49 o   63.414   0.9137   40.264   1.1587   41.073   1.6448   39.467   1.6326   64.047   1.2840   62.782   1.3002 1.265240 1.827381 
1 1 1   11    4   50 o   50.738   0.9585   25.790   0.9722   25.930   1.3571   25.643   1.3935   50.881   1.3336   50.596   1.3771 0.2851524 1.916988 
1 1 1   11    4   51 f   42.489   1.0032   18.143   0.8499   19.430   1.1896   16.801   1.2148   44.037   1.3507   40.941   1.4836 3.095413 2.006352 
1 1 1   11    4   52 o   67.524   0.8874   45.612   1.1869   45.202   1.5695   46.161   1.8138   67.178   1.1682   67.870   1.3362 -0.6923676 1.774872 
1 1 1   11    4   53 o   9.7208   2.6119   0.6418   0.7255   1.0526   0.9725   0.1263   1.0893   10.693   3.7127   8.7484   3.6748 1.944718 5.223792 
1 1 1   11    4   54 o   18.710   1.8517   3.5547   0.6876   3.6664   0.9263   3.4175   1.0264   19.053   2.4307   18.366   2.7942 0.6871929 3.703464 
1 1 1   11    4   55 o   57.307   0.7756   32.870   0.8860   32.330   1.2014   33.513   1.3120   56.797   1.0576   57.817   1.1346 -1.019966 1.551101 
1 1 1   11    4   56 o   40.193   0.7774   16.054   0.6219   17.805   0.9376   14.679   0.8309   42.130   1.1128   38.257   1.0860 3.873264 1.554886 
1 1 1   11    4   57 o   25.423   1.0103   6.4477   0.5068   6.8272   0.7934   6.1862   0.6586   26.039   1.5234   24.807   1.3275 1.232031 2.020673 
1 1 1   11    4   58 o   28.853   0.7487   8.3581   0.4319   8.3564   0.6032   8.3598   0.6188   28.851   1.0453   28.854   1.0723 -0.3026962E-02 1.497448 
1 1 1   11    4   59 o   55.998   0.5276   31.441   0.5907   31.488   0.8271   31.393   0.8440   56.042   0.7380   55.954   0.7542 0.8744812E-01 1.055140 
1 1 1   11    4   60 o   17.477   0.9698   3.1085   0.3359   3.2812   0.4537   2.8990   0.4996   18.033   1.2580   16.921   1.4762 1.111542 1.939509 
1 1 1   11    4   61 o   10.947   1.4147   1.2403   0.3019   1.0507   0.4066   1.4733   0.4508   9.9105   2.1137   11.984   1.8808 -2.073794 2.829335 
1 1 1   11    4   62 o   26.164   0.5113   6.7781   0.2605   7.2999   0.4261   6.4668   0.3292   26.944   0.7907   25.383   0.6484 1.561384 1.022588 
1 1 1   11    4   63 o   21.117   0.5415   4.5976   0.2223   3.9151   0.3414   5.0996   0.2928   19.704   0.8664   22.529   0.6499 -2.824883 1.083032 
1 1 1   11    4   64 o   14.578   0.6999   2.1140   0.1963   2.2994   0.3316   2.0140   0.2435   15.037   1.1026   14.119   0.8623 0.9186850 1.399734 
1 1 1   11    4   65 o   22.347   0.4265   5.0548   0.1856   4.8887   0.2961   5.1622   0.2381   22.026   0.6722   22.668   0.5252 -0.6414490 0.8530561 
1 1 1   11    4   66 o   15.831   0.5146   2.5804   0.1578   2.3246   0.2495   2.7510   0.2038   15.141   0.8239   16.521   0.6166 -1.380688 1.029132 
1 1 1   11    4   67 o   7.8853   1.0485   0.6701   0.1618   0.7401   0.2315   0.6032   0.2263   8.3818   1.3812   7.3887   1.5778 0.9930739 2.096979 
1 1 1   11    4   68 o   6.6575   1.1688   0.4859   0.1631   0.2683   0.2190   0.7570   0.2445   5.0544   1.7612   8.2605   1.5372 -3.206124 2.337664 
1 1 1   11    4   69 o   6.3080   1.0509   0.4523   0.1306   0.4358   0.1846   0.4689   0.1847   6.1820   1.5049   6.4340   1.4673 -0.2519531 2.101804 
1 1 1   11    4   70 o   6.6533   0.9904   0.4992   0.1228   0.5216   0.2086   0.4873   0.1519   6.6600   1.5868   6.6467   1.1856 0.1327324E-01 1.980755 
1 1 1   11    4   71 o   5.2898   1.0476   0.3216   0.1126   0.3798   0.1837   0.2867   0.1424   5.6173   1.5732   4.9622   1.3837 0.6550531 2.095137 
1 1 1   11    4   72 o   3.4598   0.9766   0.1033   0.0990   0.0748   0.1734   0.1171   0.1206   3.4781   1.4639   3.4416   1.2930 0.3644514E-01 1.953173 
1 1 1   11    4   73 o   3.9895   0.9615   0.1767   0.0869   0.2586   0.1559   0.1398   0.1047   4.4804   1.4885   3.4986   1.2176 0.9817910 1.923084 
1 1 1   11    4   74 o   3.0466   0.8807   0.0662   0.0791   0.1254   0.1439   0.0406   0.0947   3.4763   1.3834   2.6169   1.0904 0.8594153 1.761423 
1 1 1   11    4   75 o   2.5772   0.8131  -0.0088   0.0755   0.0466   0.1456  -0.0292   0.0883   3.0358   1.3113   2.1185   0.9617 0.9172943 1.626134 
1 1 1   11    4   76 o   8.6427   0.2919   0.8265   0.0403   0.6547   0.0842   0.8775   0.0459   7.9533   0.5295   9.3321   0.2458 -1.378869 0.5837530 
1 1 1   11    4   77 o   2.6508   0.7844   0.0398   0.0688   0.0311   0.0898   0.0521   0.1071   2.5051   1.0539   2.7964   1.1621 -0.2913008 1.568813 
1 1 1   11    4   78 o   3.9345   0.6694   0.1899   0.0428   0.1406   0.1068   0.1993   0.0468   3.4813   1.2282   4.3877   0.5328 -0.9063158 1.338821 
1 1 1   11    4   79 o   2.3885   0.7040   0.0176   0.0532   0.0727   0.0935  -0.0087   0.0646   2.8487   1.1209   1.9282   0.8522 0.9204959 1.408058 
1 1 1   11    4   80 o   3.9297   0.6081   0.1866   0.0514   0.0617   0.0768   0.2878   0.0691   2.6351   1.0206   5.2244   0.6615 -2.589258 1.216198 
1 1 1   11    5    0 o  297.776   1.8064  886.973   15.212  886.973   15.212  886.973   15.212  297.776   2.5546  297.776   2.5546 0.000000 0.000000 
1 1 1   11    5    1 o  364.974   1.9406  1332.11   14.163  1320.71   19.830  1343.98   20.236  363.381   2.7286  366.567   2.7603 -3.186005 3.881252 
1 1 1   11    5    2 o  298.010   1.7480  887.703   10.413  871.622   14.462  905.017   15.007  295.210   2.4495  300.811   2.4944 -5.601288 3.495979 
1 1 1   11    5    3 o  229.776   1.9564  529.181   8.8389  521.926   13.780  534.252   11.521  228.430   3.0162  231.121   2.4925 -2.690247 3.912804 
1 1 1   11    5    4 o  151.966   1.3774  230.923   4.1861  233.690   5.9696  228.246   5.8716  152.862   1.9526  151.071   1.9433 1.790909 2.754864 
1 1 1   11    5    5 o  577.192   3.0198  3332.41   34.854  3302.95   48.770  3363.16   49.830  574.587   4.2439  579.797   4.2972 -5.210388 6.039538 
1 1 1   11    5    6 o  464.612   2.4809  2159.23   23.053  2152.50   32.484  2166.05   32.721  463.884   3.5013  465.341   3.5158 -1.457184 4.961842 
1 1 1   11    5    7 o  310.321   1.7977  962.958   11.156  973.327   15.936  952.994   15.622  311.959   2.5542  308.684   2.5304 3.275146 3.595388 
1 1 1   11    5    8 o  263.424   1.7312  693.796   9.1035  690.587   12.483  697.442   13.304  262.774   2.3753  264.073   2.5190 -1.298828 3.462319 
1 1 1   11    5    9 o  177.673   1.3907  315.594   4.9406  320.807   7.0775  310.639   6.8999  179.104   1.9758  176.243   1.9575 2.861191 2.781307 
1 1 1   11    5   10 o  399.744   2.0766  1598.10   16.601  1588.78   23.312  1607.68   23.646  398.562   2.9245  400.926   2.9490 -2.363251 4.153233 
1 1 1   11    5   11 o  467.085   2.6185  2182.20   24.339  2182.48   36.281  2181.98   32.820  467.106   3.8836  467.064   3.5135 0.4226685E-01 5.237054 
1 1 1   11    5   12 o  112.566   1.7533  126.173   3.8116  128.829   6.2978  124.638   4.7882  113.495   2.7745  111.637   2.1445 1.858467 3.506674 
1 1 1   11    5   13 o  341.785   2.1662  1168.68   14.790  1161.42   21.414  1175.31   20.452  340.767   3.1420  342.803   2.9830 -2.035522 4.332490 
1 1 1   11    5   14 o  703.312   3.6218  4948.44   50.944  4929.01   71.739  4968.20   72.357  701.920   5.1102  704.704   5.1338 -2.783875 7.243632 
1 1 1   11    5   15 o  182.997   1.5614  334.922   5.7074  335.246   7.8789  334.563   8.2789  183.091   2.1516  182.903   2.2632 0.1874847 3.122743 
1 1 1   11    5   16 o  327.260   1.8750  1071.45   12.268  1051.30   17.457  1091.10   17.244  324.219   2.6922  330.301   2.6104 -6.081879 3.749938 
1 1 1   11    5   17 o  479.605   2.6689  2297.48   25.404  2326.85   38.495  2274.81   33.813  482.310   3.9907  476.900   3.5451 5.410156 5.337876 
1 1 1   11    5   18 o  419.273   2.4139  1758.56   20.222  1765.00   28.008  1751.55   29.226  420.077   3.3337  418.469   3.4921 1.607697 4.827806 
1 1 1   11    5   19 o  102.657   1.5765  105.471   3.2166  104.685   4.8160  106.105   4.3219  102.310   2.3536  103.003   2.0979 -0.6929245 3.152935 
1 1 1   11    5   20 o  477.915   2.6369  2284.34   25.201  2305.39   35.997  2264.11   35.292  480.073   3.7492  475.757   3.7090 4.315643 5.273816 
1 1 1   11    5   21 o  346.052   1.9459  1197.09   13.442  1208.01   19.658  1187.50   18.423  347.531   2.8283  344.572   2.6733 2.959595 3.891715 
1 1 1   11    5   22 o  166.787   1.5292  277.025   5.0059  284.284   7.9253  272.206   6.4570  168.596   2.3504  164.979   1.9569 3.617081 3.058408 
1 1 1   11    5   23 o  222.261   1.4377  493.523   6.3696  500.332   9.4304  487.811   8.6377  223.668   2.1081  220.853   1.9555 2.814728 2.875460 
1 1 1   11    5   24 o  533.144   2.7717  2843.41   29.552  2859.14   42.094  2828.12   41.498  534.596   3.9370  531.691   3.9025 2.905029 5.543361 
1 1 1   11    5   25 o  407.151   2.4996  1655.13   20.006  1641.31   25.946  1675.40   31.417  405.071   3.2026  409.231   3.8386 -4.159912 4.999170 
1 1 1   11    5   26 o   69.947   2.7345   50.049   3.6925   44.301   5.8633   53.828   4.7535   66.539   4.4059   73.356   3.2400 -6.816414 5.468963 
1 1 1   11    5   27 o  264.090   1.6099  696.393   8.4505  707.832   12.723  687.364   11.304  266.025   2.3913  262.155   2.1560 3.869720 3.219725 
1 1 1   11    5   28 o  280.558   1.5933  787.281   8.9398  788.044   12.710  786.534   12.577  280.693   2.2640  280.424   2.2425 0.2684326 3.186608 
1 1 1   11    5   29 o  202.885   1.5089  412.024   6.0365  413.615   7.9097  409.805   9.3415  203.358   1.9448  202.412   2.3075 0.9459686 3.017767 
1 1 1   11    5   30 o   52.286   1.8473   27.365   1.9303   28.524   2.7250   26.197   2.7347   53.399   2.5515   51.174   2.6719 2.225739 3.694538 
1 1 1   11    5   31 o  206.005   1.7900  426.789   7.1898  434.967   9.2416  414.252   11.443  208.527   2.2159  203.483   2.8119 5.044464 3.580063 
1 1 1   11    5   32 o  230.380   1.3441  530.515   6.1903  543.278   8.9208  518.661   8.5970  233.050   1.9139  227.710   1.8877 5.340317 2.688215 
1 1 1   11    5   33 f  118.899   1.0579  140.390   2.4965  149.252   3.8160  133.759   3.3010  122.155   1.5619  115.643   1.4272 6.511482 2.115824 
1 1 1   11    5   34 o  164.630   1.1429  271.169   3.7596  272.703   5.2161  269.511   5.4238  165.116   1.5795  164.145   1.6521 0.9709015 2.285702 
1 1 1   11    5   35 f   49.845   2.3132   25.151   2.2785   27.326   3.0848   22.541   3.3799   52.247   2.9522   47.442   3.5622 4.804993 4.626489 
1 1 1   11    5   36 o  129.884   1.2292  168.378   3.1891  179.505   4.6339  158.367   4.3956  133.951   1.7297  125.817   1.7468 8.134010 2.458318 
1 1 1   11    5   37 o   80.690   1.2818   65.141   2.0675   65.064   2.8777   65.223   2.9725   80.641   1.7843   80.739   1.8408 -0.9713745E-01 2.563634 
1 1 1   11    5   38 o  130.565   1.2414  170.260   3.1731  169.065   4.0814  172.087   5.0451  129.994   1.5698  131.136   1.9236 -1.141571 2.482866 
1 1 1   11    5   39 o   44.559   1.6067   19.906   1.4288   20.337   1.9701   19.426   2.0752   45.072   2.1855   44.047   2.3557 1.024914 3.213362 
1 1 1   11    5   40 o   56.350   1.2657   31.739   1.4250   30.915   1.9629   32.658   2.0720   55.577   1.7659   57.122   1.8136 -1.544613 2.531325 
1 1 1   11    5   41 o  130.429   1.0401  170.238   2.7129  173.759   3.8413  166.734   3.8320  131.775   1.4575  129.082   1.4843 2.692825 2.080271 
1 1 1   11    5   42 o   81.725   0.9267   66.834   1.5145   67.808   2.1402   65.858   2.1434   82.322   1.2999   81.129   1.3210 1.192986 1.853319 
1 1 1   11    5   43 o  123.371   0.9658  152.252   2.3802  153.561   3.4596  151.077   3.2799  123.872   1.3964  122.870   1.3347 1.001892 1.931694 
1 1 1   11    5   44 o  108.815   0.9125  118.493   1.9858  118.354   2.8033  118.632   2.8134  108.751   1.2889  108.879   1.2920 -0.1274643 1.824938 
1 1 1   11    5   45 o   74.362   0.8699   55.329   1.2936   56.411   1.8412   54.274   1.8177   75.080   1.2262   73.643   1.2342 1.436722 1.739713 
1 1 1   11    5   46 o  144.503   1.0668  209.022   3.0826  205.821   4.3124  212.367   4.4081  143.373   1.5039  145.634   1.5134 -2.260681 2.133587 
1 1 1   11    5   47 o   35.999   1.1928   13.003   0.8574   13.633   1.2013   12.348   1.2242   36.892   1.6281   35.106   1.7435 1.785717 2.385523 
1 1 1   11    5   48 o   49.857   0.9698   24.874   0.9663   26.338   1.3848   23.484   1.3489   51.287   1.3500   48.426   1.3928 2.860546 1.939673 
1 1 1   11    5   49 o  100.227   0.8571  100.540   1.7177  102.515   2.4594   98.659   2.4001  101.187   1.2153   99.266   1.2089 1.920738 1.714186 
1 1 1   11    5   50 o   79.161   0.8118   62.771   1.2796   63.021   1.7319   62.471   1.8989   79.339   1.0914   78.982   1.2021 0.3568497 1.623653 
1 1 1   11    5   51 o   45.992   0.8626   21.254   0.7894   21.929   1.0735   20.459   1.1648   46.794   1.1470   45.190   1.2888 1.604126 1.725293 
1 1 1   11    5   52 o   42.104   0.7889   17.866   0.6568   18.582   0.8765   16.948   0.9921   43.078   1.0173   41.130   1.2060 1.948174 1.577773 
1 1 1   11    5   53 o   28.242   0.9736   7.9722   0.5383   7.8676   0.6916   8.1330   0.8574   28.016   1.2344   28.468   1.5059 -0.4520073 1.947163 
1 1 1   11    5   54 o   39.392   0.7191   15.643   0.5572   16.123   0.7313   14.979   0.8603   40.124   0.9113   38.660   1.1127 1.463398 1.438247 
1 1 1   11    5   55 f   19.248   1.1458   3.6876   0.4326   3.5380   0.5549   3.9194   0.6908   18.764   1.4786   19.731   1.7507 -0.9663811 2.291527 
1 1 1   11    5   56 o   55.469   0.5594   30.884   0.6192   32.210   0.8607   29.462   0.8915   56.709   0.7589   54.229   0.8220 2.480194 1.118763 
1 1 1   11    5   57 o   41.345   0.6270   17.146   0.5171   16.988   0.7569   17.285   0.7082   41.162   0.9195   41.528   0.8527 -0.3659439 1.253967 
1 1 1   11    5   58 o   21.177   0.8192   4.4971   0.3371   4.4576   0.4278   4.5618   0.5475   21.069   1.0152   21.286   1.2860 -0.2176266 1.638377 
1 1 1   11    5   59 o   7.3563   1.7257   0.5129   0.2898   0.4313   0.3678   0.6466   0.4707   6.7181   2.2862   7.9946   2.5856 -1.276472 3.451408 
1 1 1   11    5   60 o   34.061   0.5535   11.570   0.3452   11.456   0.4114   11.839   0.6346   33.807   0.6084   34.314   0.9247 -0.5070839 1.106901 
1 1 1   11    5   61 o   6.7903   1.5372   0.4710   0.2329   0.4854   0.2972   0.4482   0.3748   6.8065   2.0310   6.7742   2.3081 0.3228998E-01 3.074431 
1 1 1   11    5   62 o   28.567   0.4074   8.2342   0.2264   8.3987   0.2899   7.9774   0.3624   28.946   0.5008   28.189   0.6428 0.7572289 0.8148494 
1 1 1   11    5   63 o   7.1082   1.2796   0.5662   0.1924   0.7694   0.2561   0.3026   0.2917   8.5188   1.5612   5.6976   2.0278 2.821198 2.559159 
1 1 1   11    5   64 o   17.014   0.5130   3.0061   0.1670   3.2829   0.2138   2.5729   0.2675   18.072   0.5916   15.957   0.8383 2.114720 1.026013 
1 1 1   11    5   65 o   22.506   0.3480   5.0766   0.1481   5.0530   0.1819   5.1233   0.2554   22.445   0.4052   22.568   0.5658 -0.1230946 0.6959198 
1 1 1   11    5   66 o   8.6561   0.8389   0.7556   0.1434   0.6632   0.1856   0.8924   0.2258   8.0215   1.1571   9.2907   1.2151 -1.269238 1.677876 
1 1 1   11    5   67 o   4.3328   1.1787   0.1426   0.1397   0.1020   0.1751   0.2136   0.2315   3.8600   1.5293   4.8056   1.7940 -0.9455888 2.357338 
1 1 1   11    5   68 o   3.7612   1.0310   0.0906   0.1193   0.1943   0.1605  -0.0372   0.1782   4.3539   1.5085   3.1686   1.4057 1.185255 2.061967 
1 1 1   11    5   69 o   4.4219   0.9716   0.2130   0.0958   0.2599   0.1398   0.1715   0.1315   4.8066   1.3809   4.0371   1.3671 0.7694659 1.943141 
1 1 1   11    5   70 o   3.9669   0.9148   0.1707   0.0846   0.1346   0.1211   0.2050   0.1181   3.6580   1.3062   4.2758   1.2811 -0.6177242 1.829533 
1 1 1   11    5   71 o   6.0057   0.7696   0.3884   0.0870   0.4266   0.1458   0.3672   0.1085   6.1266   1.2328   5.8849   0.9215 0.2417264 1.539147 
1 1 1   11    5   72 o   2.7463   0.8426   0.0126   0.0823   0.0386   0.1382  -0.0017   0.1024   3.0207   1.2905   2.4719   1.0837 0.5488873 1.685202 
1 1 1   11    5   73 o   3.0806   0.8608   0.0888   0.0792   0.0536   0.1248   0.1126   0.1024   2.9336   1.2385   3.2276   1.1958 -0.2939506 1.721566 
1 1 1   11    5   74 o   2.9286   0.8570   0.0598   0.0776   0.0865   0.1355   0.0467   0.0947   3.1967   1.3159   2.6605   1.0983 0.5361907 1.714061 
1 1 1   11    5   75 o   2.5142   0.7603   0.0106   0.0736  -0.1579   0.1404   0.0746   0.0865   2.2109   1.0659   2.8174   1.0846 -0.6065209 1.520643 
1 1 1   11    5   76 o   2.3654   0.7313   0.0056   0.0653  -0.0475   0.1134   0.0319   0.0798   2.3172   1.0645   2.4135   1.0031 -0.9630799E-01 1.462648 
1 1 1   11    5   77 o   3.8212   0.6796   0.1434   0.0433   0.2192   0.0997   0.1258   0.0481   4.2657   1.1446   3.3767   0.7331 0.8889730 1.359256 
1 1 1   11    5   78 o   5.8770   0.5216   0.3649   0.0608   0.3995   0.0935   0.3396   0.0800   6.1007   0.7666   5.6533   0.7077 0.4474044 1.043291 
1 1 1   11    5   79 o   2.9363   0.7650   0.0882   0.0591   0.1000   0.0875   0.0783   0.0802   3.0574   1.1082   2.8151   1.0549 0.2423191 1.530006 
1 1 1   11    5   80 o   2.4001   0.6811   0.0297   0.0516   0.0803   0.0779  -0.0099   0.0688   2.8212   1.0431   1.9789   0.8762 0.8422648 1.362267 
1 1 1   11    6    0 o  517.374   2.6174  2677.57   38.298  2677.57   38.298  2677.57   38.298  517.374   3.7016  517.374   3.7016 0.000000 0.000000 
1 1 1   11    6    1 o  499.777   2.5370  2498.47   25.358  2500.99   35.908  2495.96   35.817  500.028   3.5906  499.525   3.5851 0.5026245 5.073977 
1 1 1   11    6    2 o  569.789   2.8544  3246.97   32.521  3213.05   45.432  3282.61   46.573  566.739   4.0082  572.838   4.0651 -6.099182 5.708864 
1 1 1   11    6    3 o  387.694   2.0891  1503.19   16.196  1542.12   23.026  1465.07   22.785  392.662   2.9321  382.726   2.9767 9.935944 4.178275 
1 1 1   11    6    4 o  431.668   2.2295  1863.20   19.244  1887.75   27.584  1839.93   26.860  434.437   3.1747  428.900   3.1312 5.537506 4.459048 
1 1 1   11    6    5 o  458.262   2.4533  2100.28   22.483  2118.25   32.082  2082.94   31.515  460.188   3.4858  456.337   3.4531 3.850830 4.906588 
1 1 1   11    6    6 o  728.505   3.7562  5310.04   54.727  5294.02   77.126  5326.30   77.667  727.399   5.3015  729.612   5.3225 -2.212402 7.512303 
1 1 1   11    6    7 o  330.130   1.9550  1089.49   12.903  1072.36   17.949  1107.81   18.562  327.446   2.7407  332.814   2.7886 -5.367676 3.909973 
1 1 1   11    6    8 o  413.830   2.2445  1712.51   18.573  1730.89   26.563  1694.94   25.980  416.001   3.1927  411.658   3.1556 4.342407 4.488950 
1 1 1   11    6    9 o  443.672   2.7194  1967.28   24.063  1990.81   35.479  1947.24   32.746  446.123   3.9763  441.222   3.7108 4.900543 5.438874 
1 1 1   11    6   10 o  660.971   3.4203  4370.40   45.213  4389.88   64.250  4351.28   63.636  662.430   4.8496  659.512   4.8245 2.917847 6.840611 
1 1 1   11    6   11 o  656.413   3.4830  4310.27   45.669  4315.29   66.272  4305.73   63.022  656.770   5.0453  656.056   4.8031 0.7144775 6.965962 
1 1 1   11    6   12 o  576.307   3.0109  3322.28   34.704  3323.36   49.064  3321.20   49.095  576.401   4.2561  576.214   4.2601 0.1869507 6.021868 
1 1 1   11    6   13 o  756.027   3.7190  5716.01   56.212  5798.88   80.805  5638.30   78.249  761.331   5.3068  750.722   5.2116 10.60913 7.437925 
1 1 1   11    6   14 o  163.656   1.6541  267.280   5.3878  273.508   8.0652  262.261   7.2405  165.373   2.4385  161.938   2.2356 3.434372 3.308167 
1 1 1   11    6   15 o  409.878   2.3212  1679.74   19.021  1660.47   26.488  1700.25   27.332  407.453   3.2505  412.303   3.3145 -4.849823 4.642388 
1 1 1   11    6   16 o  262.984   1.9279  691.612   10.123  693.132   14.766  690.264   13.904  263.256   2.8045  262.713   2.6463 0.5431824 3.855884 
1 1 1   11    6   17 o  374.272   2.0509  1401.37   15.298  1396.73   22.578  1405.31   20.801  373.697   3.0209  374.847   2.7746 -1.150787 4.101750 
1 1 1   11    6   18 o  284.070   1.8873  805.420   10.547  798.040   13.699  816.163   16.527  282.479   2.4247  285.661   2.8928 -3.182312 3.774591 
1 1 1   11    6   19 o  319.962   1.9870  1023.08   12.627  1016.78   16.862  1031.12   19.050  318.845   2.6443  321.079   2.9666 -2.233673 3.974068 
1 1 1   11    6   20 o  499.128   2.5630  2492.15   25.565  2490.61   36.906  2493.57   35.446  498.977   3.6982  499.280   3.5497 -0.3027649 5.126081 
1 1 1   11    6   21 f  173.803   1.4701  302.134   5.1089  300.913   7.2989  303.306   7.1536  173.458   2.1039  174.148   2.0539 -0.6890717 2.940235 
1 1 1   11    6   22 o  484.675   2.5442  2348.77   24.652  2313.08   34.269  2387.03   35.488  480.864   3.5633  488.487   3.6325 -7.623047 5.088414 
1 1 1   11    6   23 o   55.253   2.2122   30.690   2.4274   34.793   3.4268   26.558   3.4391   58.979   2.9051   51.527   3.3372 7.451866 4.424488 
1 1 1   11    6   24 o   58.961   2.5291   35.316   2.9344   30.710   4.3705   39.096   3.9595   55.404   3.9442   62.518   3.1667 -7.114120 5.058130 
1 1 1   11    6   25 f  538.204   2.7941  2898.01   30.076  2904.70   42.657  2891.39   42.411  538.822   3.9584  537.586   3.9446 1.235474 5.588238 
1 1 1   11    6   26 o   47.282   2.4470   22.391   2.3112   21.617   3.3120   23.126   3.2266   46.484   3.5625   48.080   3.3555 -1.595909 4.893980 
1 1 1   11    6   27 o  337.316   1.9435  1135.56   12.997  1157.45   19.815  1119.03   17.219  340.156   2.9126  334.475   2.5741 5.681030 3.887033 
1 1 1   11    6   28 o  130.571   1.2447  170.362   3.2455  167.924   4.4543  173.121   4.7385  129.577   1.7188  131.566   1.8008 -1.988724 2.489425 
1 1 1   11    6   29 o   97.845   1.5896   97.097   2.9669   91.187   4.9334  100.446   3.7135   95.476   2.5836  100.214   1.8528 -4.738396 3.179277 
1 1 1   11    6   30 o  180.150   1.2133  324.536   4.3710  321.053   6.1211  328.161   6.2439  179.164   1.7082  181.136   1.7235 -1.972168 2.426659 
1 1 1   11    6   31 o  171.334   1.2074  293.925   4.1331  304.413   5.7888  283.019   5.9029  174.456   1.6591  168.212   1.7546 6.243881 2.414797 
1 1 1   11    6   32 o   82.780   1.1329   68.657   1.8692   70.053   2.5545   67.048   2.7424   83.689   1.5262   81.872   1.6748 1.816452 2.265892 
1 1 1   11    6   33 o  227.322   1.3754  516.935   6.2529  520.993   8.8689  512.923   8.8174  228.209   1.9431  226.434   1.9470 1.774506 2.750749 
1 1 1   11    6   34 o  139.873   1.0389  195.399   2.9023  190.501   3.9812  200.953   4.2399  138.006   1.4424  141.740   1.4957 -3.733948 2.077879 
1 1 1   11    6   35 f  102.352   1.0122  104.702   2.0331  104.337   2.6303  105.244   3.2047  102.133   1.2877  102.571   1.5622 -0.4376907 2.024471 
1 1 1   11    6   36 o   34.398   2.4106   11.858   1.6576   12.005   2.3172   11.705   2.3722   34.617   3.3470   34.180   3.4702 0.4371986 4.821243 
1 1 1   11    6   37 o  255.150   1.6503  651.585   8.4210  658.594   11.994  644.769   11.826  256.503   2.3379  253.798   2.3298 2.705551 3.300617 
1 1 1   11    6   38 o   65.051   1.4232   42.352   1.8509   42.279   2.5800   42.429   2.6568   64.994   1.9848   65.108   2.0403 -0.1139603 2.846458 
1 1 1   11    6   39 o  213.653   1.3898  457.153   5.9336  451.346   8.5409  462.570   8.2493  212.336   2.0112  214.971   1.9187 -2.634415 2.779621 
1 1 1   11    6   40 f   24.047   2.6845   6.0039   1.2279   4.5015   1.7420   7.4875   1.7311   20.772   4.3349   27.323   3.1678 -6.551201 5.368972 
1 1 1   11    6   41 o  123.186   1.0206  151.766   2.5137  147.930   3.5066  155.823   3.6055  121.585   1.4420  124.786   1.4446 -3.201439 2.041183 
1 1 1   11    6   42 o   99.649   0.9441   99.360   1.8813   99.643   2.6852   99.088   2.6366   99.788   1.3455   99.510   1.3248 0.2774277 1.888202 
1 1 1   11    6   43 o   12.427   3.1052   1.3351   0.9638   1.1235   1.3145   1.5811   1.4172   11.756   4.2927   13.097   4.4881 -1.340698 6.210460 
1 1 1   11    6   44 o   69.619   0.9981   48.409   1.3882   50.891   2.0207   46.191   1.9103   71.304   1.4169   67.933   1.4060 3.371361 1.996148 
1 1 1   11    6   45 o  119.411   0.9911  142.496   2.3644  148.012   3.4413  137.563   3.2541  121.595   1.4151  117.227   1.3880 4.368523 1.982128 
1 1 1   11    6   46 o   46.793   1.0868   21.905   1.0164   23.060   1.4611   20.822   1.4147   47.987   1.5224   45.598   1.5513 2.388943 2.173545 
1 1 1   11    6   47 o   64.006   0.9016   41.003   1.1540   39.987   1.6187   42.053   1.6456   63.200   1.2806   64.813   1.2695 -1.612728 1.803213 
1 1 1   11    6   48 o   35.700   1.0913   12.729   0.7731   12.467   1.0261   13.074   1.1758   35.279   1.4543   36.120   1.6276 -0.8405838 2.182673 
1 1 1   11    6   49 o   23.682   1.4615   5.6207   0.6885   5.5413   0.9240   5.7198   1.0323   23.498   1.9661   23.865   2.1628 -0.3665276 2.922902 
1 1 1   11    6   50 o   60.529   0.7354   36.736   0.8869   37.374   1.2093   35.994   1.3047   61.102   0.9896   59.957   1.0881 1.145210 1.470746 
1 1 1   11    6   51 o   10.283   2.4279   1.0182   0.5894   1.1799   0.7730   0.7937   0.9109   10.771   3.2876   9.7953   3.5736 0.9753933 4.855813 
1 1 1   11    6   52 o   47.169   0.7698   22.305   0.7171   22.398   0.9434   22.177   1.1035   47.293   0.9974   47.046   1.1727 0.2463303 1.539524 
1 1 1   11    6   53 o   99.690   0.7225   99.250   1.4290   97.215   1.8960  101.927   2.1744   98.520   0.9622  100.860   1.0779 -2.339828 1.444905 
1 1 1   11    6   54 o   38.836   0.6920   15.218   0.5288   15.763   0.6955   14.472   0.8139   39.673   0.8766   37.999   1.0710 1.673969 1.383968 
1 1 1   11    6   55 o   17.176   1.3270   3.0190   0.4483   3.2884   0.6003   2.6793   0.6740   18.072   1.6609   16.281   2.0700 1.790453 2.653938 
1 1 1   11    6   56 o   53.952   0.5806   29.166   0.6265   29.483   0.8888   28.852   0.8833   54.244   0.8192   53.661   0.8230 0.5833931 1.161269 
1 1 1   11    6   57 f   50.487   0.6039   25.577   0.6026   25.408   0.9242   25.702   0.7948   50.332   0.9181   50.642   0.7847 -0.3106804 1.207764 
1 1 1   11    6   58 o   24.637   0.7423   6.1075   0.3614   6.1425   0.4767   6.0601   0.5544   24.731   0.9638   24.544   1.1294 0.1862259 1.484694 
1 1 1   11    6   59 o   34.042   0.5227   11.603   0.3512   11.498   0.4599   11.750   0.5440   33.865   0.6791   34.218   0.7949 -0.3520622 1.045456 
1 1 1   11    6   60 o   22.721   0.7300   5.0971   0.2934   4.9815   0.3409   5.4272   0.5762   22.273   0.7654   23.169   1.2434 -0.8959122 1.460096 
1 1 1   11    6   61 o   9.3186   1.3676   0.9948   0.2448   1.2585   0.3150   0.5927   0.3890   11.123   1.4160   7.5143   2.3401 3.608616 2.735126 
1 1 1   11    6   62 o   19.398   0.5677   3.8590   0.2148   4.1779   0.2821   3.4185   0.3315   20.387   0.6917   18.409   0.9003 1.978216 1.135382 
1 1 1   11    6   63 o   4.6423   1.3199   0.0981   0.1892   0.0094   0.2517   0.2133   0.2870   4.0754   1.7412   5.2091   1.9842 -1.133609 2.639859 
1 1 1   11    6   64 o   5.0504   1.2430   0.2273   0.1562   0.3493   0.2381   0.1350   0.2070   5.7702   1.8361   4.3307   1.6759 1.439474 2.485917 
1 1 1   11    6   65 o   4.8980   1.2044   0.1988   0.1485   0.3701   0.2344   0.0841   0.1918   5.8666   1.8145   3.9295   1.5841 1.937064 2.408736 
1 1 1   11    6   66 o   23.645   0.3679   5.6847   0.1385   5.5419   0.3092   5.7205   0.1550   23.407   0.6604   23.884   0.3244 -0.4778252 0.7358068 
1 1 1   11    6   67 o   4.7429   1.0702   0.2409   0.1141   0.2266   0.1552   0.2576   0.1681   4.6098   1.4843   4.8760   1.5422 -0.2661963 2.140439 
1 1 1   11    6   68 o   7.9409   0.6131   0.6476   0.0970   0.5788   0.1326   0.7270   0.1424   7.4833   0.8859   8.3984   0.8477 -0.9151144 1.226117 
1 1 1   11    6   69 o   10.459   0.3860   1.1182   0.0802   1.2251   0.1113   1.0027   0.1157   10.994   0.5062   9.9248   0.5828 1.069435 0.7719508 
1 1 1   11    6   70 o   3.3126   0.9347   0.0800   0.0946  -0.0098   0.1666   0.1228   0.1149   3.1058   1.3709   3.5194   1.2708 -0.4136672 1.869315 
1 1 1   11    6   71 o   3.6724   0.8485   0.1412   0.0748   0.2132   0.1102   0.0796   0.1019   4.2973   1.2229   3.0475   1.1764 1.249794 1.696907 
1 1 1   11    6   72 o   3.6608   0.9340   0.1150   0.0755   0.2512   0.1627   0.0777   0.0852   4.4518   1.5206   2.8698   1.0848 1.581990 1.867911 
1 1 1   11    6   73 o   5.5547   0.7324   0.3344   0.0682   0.3957   0.1414   0.3158   0.0779   5.6609   1.2786   5.4485   0.7148 0.2124681 1.464880 
1 1 1   11    6   74 o   5.0270   0.6874   0.2645   0.0570   0.3309   0.1231   0.2464   0.0643   5.2217   1.2029   4.8322   0.6655 0.3894968 1.374762 
1 1 1   11    6   75 o   9.3758   0.4394   1.0799   0.0620   0.6651   0.1280   1.2072   0.0709   7.8359   0.8166   10.916   0.3248 -3.079813 0.8787760 
1 1 1   11    6   76 o   7.8724   0.3736   0.6491   0.0577   0.5923   0.0881   0.6919   0.0764   7.5368   0.5846   8.2079   0.4655 -0.6710610 0.7472676 
1 1 1   11    6   77 o   3.9476   0.6695   0.1923   0.0578   0.0787   0.0911   0.2687   0.0747   2.8824   1.1125   5.0127   0.7451 -2.130354 1.338960 
1 1 1   11    6   78 o   2.0671   0.6670  -0.0402   0.0620  -0.0111   0.0884  -0.0683   0.0870   2.2208   0.9872   1.9135   0.8973 0.3072891 1.334011 
1 1 1   11    6   79 o   2.9882   0.6994   0.0925   0.0521   0.0399   0.0725   0.1485   0.0749   2.4044   0.9721   3.5720   1.0057 -1.167550 1.398701 
1 1 1   11    6   80 o   2.9741   0.7774   0.0845   0.0585   0.0657   0.0716   0.1225   0.1016   2.6365   0.9948   3.3116   1.1949 -0.6750712 1.554774 
1 1 1   11    7    0 o  797.881   3.9308  6368.88   88.698  6368.88   88.698  6368.88   88.698  797.881   5.5589  797.881   5.5589 0.000000 0.000000 
1 1 1   11    7    1 o  528.681   2.7282  2795.57   28.821  2801.17   41.668  2790.44   39.908  529.186   3.9370  528.177   3.7779 1.008728 5.456420 
1 1 1   11    7    2 o  448.587   2.3057  2012.28   20.682  2033.07   29.590  1992.42   28.920  450.852   3.2815  446.323   3.2398 4.528809 4.611397 
1 1 1   11    7    3 o  214.817   1.8977  461.831   8.1020  458.752   12.139  464.304   10.880  214.170   2.8339  215.465   2.5248 -1.295135 3.795498 
1 1 1   11    7    4 o  195.262   1.3682  381.070   5.3413  390.246   7.6758  372.456   7.4373  197.540   1.9429  192.985   1.9269 4.555008 2.736366 
1 1 1   11    7    5 o  489.904   2.4908  2400.42   24.404  2387.53   34.292  2413.65   34.737  488.572   3.5094  491.236   3.5357 -2.664368 4.981690 
1 1 1   11    7    6 o  861.264   4.2229  7422.01   72.739  7452.55  103.346  7392.04  102.397  863.018   5.9875  859.510   5.9567 3.508362 8.445819 
1 1 1   11    7    7 o  629.584   3.1334  3965.06   39.455  3967.75   55.854  3962.38   55.740  629.797   4.4343  629.371   4.4283 0.4263916 6.266784 
1 1 1   11    7    8 o  169.612   1.9281  287.592   6.5385  282.878   9.1121  292.597   9.3878  168.180   2.7090  171.044   2.7443 -2.864578 3.856143 
1 1 1   11    7    9 o  398.556   2.4597  1589.22   19.591  1600.52   27.223  1577.09   28.215  400.027   3.4026  397.085   3.5527 2.942505 4.919304 
1 1 1   11    7   10 o  295.020   1.7787  870.010   10.475  877.590   15.320  863.354   14.355  296.225   2.5859  293.815   2.4429 2.410645 3.557338 
1 1 1   11    7   11 o  231.168   1.6260  534.063   7.4435  537.045   11.367  531.825   9.8491  231.731   2.4525  230.605   2.1355 1.126297 3.251952 
1 1 1   11    7   12 o  703.156   3.6267  4946.19   51.001  4924.27   71.725  4968.60   72.533  701.582   5.1117  704.730   5.1462 -3.148621 7.253417 
1 1 1   11    7   13 o  257.513   2.0863  663.577   10.716  668.211   14.661  658.258   15.704  258.480   2.8359  256.545   3.0606 1.935120 4.172523 
1 1 1   11    7   14 o  255.831   1.6196  654.450   8.2758  652.581   11.403  656.531   12.029  255.445   2.2321  256.216   2.3474 -0.7708435 3.239240 
1 1 1   11    7   15 f  619.218   3.2118  3835.75   39.775  3827.94   56.110  3843.64   56.393  618.585   4.5353  619.852   4.5489 -1.266785 6.423531 
1 1 1   11    7   16 o  313.012   2.0205  980.426   12.637  967.074   18.200  992.855   17.560  310.951   2.9266  315.072   2.7867 -4.120087 4.041070 
1 1 1   11    7   17 o   45.039   2.8379   20.152   2.5458   22.859   3.7679   17.879   3.4533   47.803   3.9411   42.275   4.0843 5.527798 5.675716 
1 1 1   11    7   18 o  239.673   1.5057  574.284   7.1885  572.204   9.7301  576.785   10.667  239.196   2.0339  240.150   2.2208 -0.9533539 3.011441 
1 1 1   11    7   19 o  299.648   1.6447  898.007   9.8561  897.006   13.889  899.023   13.989  299.480   2.3189  299.817   2.3329 -0.3364258 3.289307 
1 1 1   11    7   20 f  117.909   1.6000  138.628   3.7071  136.853   4.7990  141.253   5.8377  116.978   2.0512  118.841   2.4561 -1.862717 3.200003 
1 1 1   11    7   21 o  585.984   3.3149  3438.37   38.396  3452.83   50.640  3418.82   58.890  587.461   4.3101  584.506   5.0376 2.954224 6.629750 
1 1 1   11    7   22 o  440.072   2.3893  1936.27   20.993  1953.28   30.670  1921.28   28.795  441.885   3.4704  438.258   3.2851 3.626495 4.778629 
1 1 1   11    7   23 o  569.514   2.8268  3244.94   32.198  3237.38   45.385  3252.60   45.685  568.847   3.9892  570.181   4.0062 -1.333862 5.653627 
1 1 1   11    7   24 o  236.547   1.4068  559.615   6.6552  559.302   9.3704  559.934   9.4538  236.481   1.9812  236.614   1.9977 -0.1333923 2.813567 
1 1 1   11    7   25 o  369.394   1.9143  1364.53   14.140  1381.21   20.243  1348.64   19.759  371.597   2.7239  367.191   2.6906 4.405640 3.828640 
1 1 1   11    7   26 f  193.472   1.2842  373.730   4.9604  364.273   6.7844  384.593   7.2709  190.847   1.7774  196.097   1.8539 -5.249588 2.568319 
1 1 1   11    7   27 o  158.225   1.2194  250.318   3.8568  252.371   5.5570  248.410   5.3572  158.851   1.7491  157.600   1.6996 1.250931 2.438891 
1 1 1   11    7   28 o  144.701   1.2458  209.073   3.5805  212.303   5.4089  206.554   4.7771  145.693   1.8563  143.709   1.6621 1.983856 2.491614 
1 1 1   11    7   29 o  249.327   1.7347  620.538   8.6088  635.026   12.881  608.845   11.573  251.947   2.5564  246.707   2.3454 5.240585 3.469314 
1 1 1   11    7   30 o  169.629   1.2558  288.000   4.2571  294.555   5.9529  281.140   6.0904  171.606   1.7345  167.651   1.8164 3.955154 2.511512 
1 1 1   11    7   31 o   58.858   1.4671   34.997   1.6928   36.554   2.2148   32.810   2.6251   60.450   1.8319   57.266   2.2920 3.183674 2.934102 
1 1 1   11    7   32 o  214.135   1.3526  458.004   5.7833  470.358   8.4679  447.204   7.9173  216.835   1.9526  211.434   1.8723 5.401016 2.705215 
1 1 1   11    7   33 o  190.271   1.4593  363.443   5.5001  371.749   7.3369  352.785   8.3106  192.768   1.9030  187.774   2.2129 4.994751 2.918650 
1 1 1   11    7   34 o  110.520   0.9589  122.131   2.1190  125.808   3.0276  118.601   2.9668  112.150   1.3498  108.890   1.3623 3.259926 1.917760 
1 1 1   11    7   35 o  219.203   1.3715  479.427   5.9634  491.104   9.0805  470.571   7.9077  221.536   2.0494  216.870   1.8231 4.665787 2.743006 
1 1 1   11    7   36 o  114.526   0.8981  131.202   2.0565  131.092   2.9393  131.307   2.8784  114.479   1.2838  114.573   1.2561 -0.9474182E-01 1.796108 
1 1 1   11    7   37 o   31.098   1.4824   9.6743   0.9195   9.6057   1.2531   9.7544   1.3534   30.979   2.0225   31.216   2.1678 -0.2368774 2.964796 
1 1 1   11    7   38 o   69.499   1.2122   48.358   1.6842   47.308   2.3986   49.379   2.3654   68.754   1.7443   70.245   1.6837 -1.491165 2.424345 
1 1 1   11    7   39 o  110.636   1.0860  123.018   2.3776  126.451   3.1669  118.583   3.5994  112.418   1.4086  108.853   1.6533 3.565430 2.171981 
1 1 1   11    7   40 o  102.885   1.0355  105.927   2.1306  106.163   2.9998  105.688   3.0267  103.001   1.4562  102.769   1.4726 0.2316513 2.070972 
1 1 1   11    7   41 o  139.668   1.1433  195.262   3.1934  193.299   4.5175  197.222   4.5149  138.966   1.6254  140.370   1.6082 -1.404587 2.286536 
1 1 1   11    7   42 f   30.175   2.0976   8.9112   1.2487   10.611   1.9737   7.7772   1.6123   32.512   3.0354   27.839   2.8958 4.672548 4.195186 
1 1 1   11    7   43 o  141.786   1.1081  201.112   3.1402  205.008   4.5414  197.543   4.3469  143.099   1.5868  140.474   1.5472 2.625397 2.216269 
1 1 1   11    7   44 o   30.786   1.5489   9.4513   0.9497   8.9869   1.2755   10.029   1.4229   29.943   2.1298   31.628   2.2494 -1.684673 3.097723 
1 1 1   11    7   45 o   69.597   0.8556   48.473   1.1904   48.288   1.6548   48.672   1.7136   69.460   1.1911   69.734   1.2287 -0.2735672 1.711286 
1 1 1   11    7   46 o   62.647   0.8957   39.444   1.1134   40.665   1.4973   37.934   1.6652   63.740   1.1746   61.554   1.3527 2.185966 1.791448 
1 1 1   11    7   47 o   59.780   0.8381   35.821   0.9994   36.493   1.3723   35.061   1.4584   60.381   1.1364   59.179   1.2322 1.201546 1.676220 
1 1 1   11    7   48 o   49.423   0.8769   24.518   0.8635   25.241   1.1815   23.688   1.2649   50.211   1.1766   48.635   1.3005 1.576054 1.753711 
1 1 1   11    7   49 o   49.859   0.8503   24.957   0.8366   25.290   1.1014   24.503   1.2863   50.259   1.0958   49.459   1.3004 0.8001289 1.700502 
1 1 1   11    7   50 o   47.595   0.8019   22.742   0.7522   23.023   0.9867   22.353   1.1625   47.953   1.0288   47.238   1.2305 0.7152405 1.603866 
1 1 1   11    7   51 o   9.5700   2.2926   0.7273   0.5841   1.4352   0.8088  -0.0442   0.8444   11.734   3.3056   7.4058   3.1775 4.328371 4.585142 
1 1 1   11    7   52 o   6.9317   2.1117  -0.1345   0.5393  -0.4308   0.7373   0.2066   0.7910   6.1129   2.7761   7.7506   3.1829 -1.637724 4.223454 
1 1 1   11    7   53 f   26.830   0.9954   7.2410   0.5321   7.4415   0.7277   7.0106   0.7801   27.235   1.3359   26.425   1.4760 0.8097858 1.990766 
1 1 1   11    7   54 o   36.810   0.7336   13.664   0.5368   14.919   0.7449   12.309   0.7741   38.585   0.9653   35.035   1.1048 3.549633 1.467137 
1 1 1   11    7   55 o   9.0405   2.0835   0.7690   0.4399   0.5051   0.5903   1.0986   0.6596   7.8218   2.8747   10.259   3.0166 -2.437306 4.167013 
1 1 1   11    7   56 o   23.969   0.8824   5.7741   0.4207   5.7769   0.5660   5.7705   0.6288   23.982   1.1800   23.956   1.3124 0.2585793E-01 1.764887 
1 1 1   11    7   57 o   16.358   1.2978   2.6722   0.4213   3.1401   0.6417   2.3177   0.5586   17.599   1.8232   15.117   1.8476 2.482102 2.595665 
1 1 1   11    7   58 o   16.801   1.0404   2.8962   0.3403   3.0648   0.4417   2.6502   0.5338   17.435   1.2668   16.167   1.6508 1.268068 2.080816 
1 1 1   11    7   59 o   17.876   0.8616   3.2994   0.2979   3.5717   0.3858   2.8970   0.4689   18.836   1.0240   16.917   1.3858 1.919012 1.723118 
1 1 1   11    7   60 o   18.052   0.8684   3.4592   0.2808   3.6987   0.3371   2.9170   0.5072   19.174   0.8791   16.930   1.4980 2.243708 1.736882 
1 1 1   11    7   61 o   6.5308   1.4991   0.4341   0.2338   0.5804   0.3073   0.2329   0.3604   7.3572   2.0254   5.7044   2.2106 1.652854 2.998134 
1 1 1   11    7   62 o   16.392   0.6161   2.7433   0.1895   2.8050   0.2324   2.6208   0.3272   16.698   0.6958   16.087   1.0171 0.6118565 1.232288 
1 1 1   11    7   63 o   16.534   0.5960   2.8491   0.1846   3.0391   0.2291   2.4977   0.3116   17.377   0.6593   15.691   0.9930 1.686827 1.191935 
1 1 1   11    7   64 o   11.577   0.5941   1.3600   0.1373   1.3144   0.1988   1.4015   0.1897   11.386   0.8731   11.769   0.8060 -0.3831606 1.188253 
1 1 1   11    7   65 o   20.393   0.2754   4.1780   0.1119   4.1057   0.1646   4.2402   0.1527   20.225   0.4068   20.560   0.3713 -0.3350201 0.5508130 
1 1 1   11    7   66 o   13.338   0.4092   1.7964   0.1091   1.8148   0.1576   1.7794   0.1511   13.401   0.5880   13.275   0.5693 0.1267910 0.8184428 
1 1 1   11    7   67 o   11.366   0.4262   1.3057   0.0967   1.4187   0.1407   1.2044   0.1332   11.833   0.5945   10.899   0.6110 0.9345217 0.8524794 
1 1 1   11    7   68 o   5.6944   0.8888   0.3602   0.0986   0.3694   0.1398   0.3512   0.1391   5.7712   1.2462   5.6175   1.2677 0.1536880 1.777662 
1 1 1   11    7   69 o   13.452   0.2139   1.8188   0.0574   1.8251   0.0840   1.8132   0.0787   13.472   0.3118   13.432   0.2929 0.3940964E-01 0.4278565 
1 1 1   11    7   70 o   4.7843   0.8311   0.2592   0.0791   0.2821   0.1132   0.2374   0.1105   5.0001   1.1544   4.5685   1.1959 0.4315929 1.662194 
1 1 1   11    7   71 o   4.8511   0.7623   0.2684   0.0724   0.3177   0.1035   0.2213   0.1012   5.3302   1.0080   4.3720   1.1439 0.9582191 1.524665 
1 1 1   11    7   72 o   2.8826   0.8731   0.0409   0.0813   0.0589   0.1571   0.0342   0.0951   3.1822   1.3680   2.5830   1.0853 0.5991943 1.746237 
1 1 1   11    7   73 o   3.3606   0.8329   0.1325   0.0682   0.0669   0.1391   0.1532   0.0782   3.1023   1.3086   3.6189   1.0309 -0.5166142 1.665846 
1 1 1   11    7   74 o   4.7439   0.6492   0.2338   0.0407   0.2797   0.1163   0.2274   0.0435   4.7816   1.2134   4.7063   0.4620 0.7530928E-01 1.298438 
1 1 1   11    7   75 o   4.5418   0.6044   0.1960   0.0319   0.2744   0.1082   0.1886   0.0333   4.7811   1.1451   4.3025   0.3874 0.4786372 1.208885 
1 1 1   11    7   76 o   5.4606   0.3648   0.3111   0.0311   0.3131   0.0346   0.3028   0.0707   5.5620   0.3111   5.3592   0.6599 0.2027593 0.7295842 
1 1 1   11    7   77 o   2.1355   0.6653  -0.0124   0.0577  -0.0853   0.0956   0.0294   0.0724   1.9551   0.9228   2.3159   0.9586 -0.3607662 1.330627 
1 1 1   11    7   78 o   2.2927   0.7077   0.0013   0.0622  -0.0320   0.0935   0.0278   0.0833   2.1676   0.9855   2.4178   1.0161 -0.2501788 1.415482 
1 1 1   11    7   79 o   5.3468   0.4557   0.3027   0.0480   0.2869   0.0733   0.3147   0.0635   5.1974   0.7050   5.4962   0.5776 -0.2988052 0.9114352 
1 1 1   11    8    0 o   58.487   2.4602   34.572   4.0399   34.572   4.0399   34.572   4.0399   58.487   3.4793   58.487   3.4793 0.000000 0.000000 
1 1 1   11    8    1 o  417.693   2.1727  1744.57   18.147  1763.39   25.964  1726.60   25.373  419.894   3.0918  415.492   3.0534 4.402344 4.345362 
1 1 1   11    8    2 o  148.461   1.3573  220.431   4.0298  219.118   5.7172  221.728   5.6810  148.022   1.9312  148.901   1.9077 -0.8791046 2.714526 
1 1 1   11    8    3 o  103.542   1.5373  107.067   3.1793  115.086   4.5834   99.630   4.4138  107.274   2.1363   99.811   2.2111 7.463234 3.074516 
1 1 1   11    8    4 o  538.208   2.7089  2897.09   29.157  2877.77   40.911  2917.03   41.565  536.386   3.8136  540.031   3.8484 -3.644897 5.417855 
1 1 1   11    8    5 o  330.896   1.8045  1094.10   11.934  1120.03   17.254  1070.33   16.525  334.650   2.5780  327.142   2.5256 7.508209 3.608975 
1 1 1   11    8    6 o  354.722   2.1020  1259.15   14.845  1265.85   20.091  1251.08   22.032  355.765   2.8236  353.679   3.1147 2.085571 4.204093 
1 1 1   11    8    7 o  474.836   2.4197  2255.05   22.978  2264.41   32.624  2245.84   32.370  475.813   3.4282  473.859   3.4156 1.954468 4.839345 
1 1 1   11    8    8 o  294.664   1.7054  868.597   10.048  850.977   14.275  885.895   14.144  291.701   2.4469  297.626   2.3762 -5.925354 3.410820 
1 1 1   11    8    9 o  671.002   3.3999  4498.57   45.508  4578.68   67.070  4430.22   61.952  676.523   4.9569  665.481   4.6547 11.04224 6.799805 
1 1 1   11    8   10 o  409.217   2.3970  1675.46   19.607  1655.49   28.090  1694.44   27.381  406.836   3.4523  411.598   3.3262 -4.762207 4.793920 
1 1 1   11    8   11 o  621.640   3.2274  3864.52   40.114  3817.67   55.930  3914.15   57.564  617.763   4.5268  625.517   4.6013 -7.753662 6.454750 
1 1 1   11    8   12 o  799.286   4.1023  6391.58   65.571  6447.39   93.607  6337.82   91.879  802.709   5.8307  795.864   5.7723 6.844971 8.204649 
1 1 1   11    8   13 o  404.824   2.5551  1639.23   20.687  1636.94   29.220  1641.53   29.291  404.540   3.6115  405.108   3.6153 -0.5672913 5.110108 
1 1 1   11    8   14 o  800.081   4.3334  6397.51   68.848  6478.09  104.045  6334.75   91.827  804.522   6.4662  795.641   5.7706 8.881226 8.666741 
1 1 1   11    8   15 o  400.365   2.1757  1602.13   17.412  1635.10   25.137  1571.72   24.142  404.320   3.1085  396.409   3.0451 7.911621 4.351497 
1 1 1   11    8   16 o  440.880   2.6084  1946.24   22.910  1922.58   33.826  1966.30   31.139  438.395   3.8579  443.366   3.5117 -4.970337 5.216801 
1 1 1   11    8   17 o  335.371   1.9853  1126.09   13.275  1109.85   19.485  1140.16   18.135  333.109   2.9247  337.632   2.6856 -4.522919 3.970691 
1 1 1   11    8   18 o  534.552   2.8684  2856.27   30.592  2825.14   41.736  2892.42   44.973  531.414   3.9269  537.690   4.1820 -6.276123 5.736737 
1 1 1   11    8   19 o  369.205   1.9332  1363.38   14.275  1361.39   20.125  1365.40   20.251  368.934   2.7274  369.476   2.7405 -0.5419617 3.866378 
1 1 1   11    8   20 o  274.929   1.5585  755.758   8.5682  766.710   12.255  745.287   11.984  276.877   2.2132  272.981   2.1950 3.895294 3.117053 
1 1 1   11    8   21 o  427.376   2.5992  1826.55   22.151  1818.71   30.156  1835.73   32.643  426.387   3.5363  428.365   3.8102 -1.977936 5.198360 
1 1 1   11    8   22 o  218.711   1.4678  478.407   6.4204  478.307   9.1047  478.505   9.0551  218.688   2.0817  218.733   2.0699 -0.4551697E-01 2.935609 
1 1 1   11    8   23 o  605.038   3.2026  3661.70   38.689  3689.02   56.461  3637.51   53.122  607.154   4.6496  602.922   4.4054 4.230957 6.405172 
1 1 1   11    8   24 o  426.945   2.1709  1823.45   18.537  1829.73   26.263  1817.22   26.168  427.678   3.0704  426.213   3.0699 1.465149 4.341847 
1 1 1   11    8   25 o  546.289   2.8429  2984.67   30.912  3003.57   46.097  2969.22   41.669  547.842   4.2072  544.736   3.8247 3.106384 5.685805 
1 1 1   11    8   26 o  282.432   2.1958  798.888   12.300  791.421   18.592  804.701   16.403  281.249   3.3052  283.616   2.8918 -2.367279 4.391650 
1 1 1   11    8   27 o  463.018   2.4233  2144.93   22.438  2129.55   31.428  2160.92   32.045  461.328   3.4062  464.709   3.4478 -3.381348 4.846610 
1 1 1   11    8   28 o  208.663   1.3570  435.559   5.6624  430.887   8.0444  440.147   7.9719  207.554   1.9379  209.773   1.9001 -2.219360 2.714024 
1 1 1   11    8   29 o  310.553   1.7914  963.687   11.041  955.172   14.700  974.709   16.725  308.990   2.3787  312.115   2.6793 -3.125488 3.582834 
1 1 1   11    8   30 o   88.878   1.1702   78.590   2.0541   76.443   2.6837   81.628   3.1919   87.422   1.5349   90.335   1.7667 -2.912941 2.340331 
1 1 1   11    8   31 o  108.587   1.2483  117.772   2.7085  122.032   3.9349  113.937   3.7337  110.450   1.7813  106.725   1.7492 3.725761 2.496560 
1 1 1   11    8   32 o   92.701   1.3241   87.362   2.3038   90.183   2.8331   81.857   3.9581   94.953   1.4919   90.450   2.1880 4.502541 2.648226 
1 1 1   11    8   33 o  176.594   1.1814  311.884   4.1605  310.794   5.6680  313.157   6.1263  176.262   1.6078  176.926   1.7313 -0.6637726 2.362747 
1 1 1   11    8   34 o  160.589   1.0734  257.985   3.4476  256.333   4.8755  259.637   4.8758  160.075   1.5229  161.103   1.5133 -1.028503 2.146892 
1 1 1   11    8   35 o  221.462   1.3130  489.522   5.7711  481.162   7.6694  500.435   8.7626  219.295   1.7486  223.628   1.9592 -4.333542 2.626052 
1 1 1   11    8   36 o   83.550   1.3335   70.664   2.0175   67.949   3.7233   71.793   2.4004   82.387   2.2596   84.713   1.4168 -2.325523 2.667081 
1 1 1   11    8   37 o  251.296   1.7215  633.931   8.6106  615.887   12.715  649.217   11.703  247.965   2.5638  254.628   2.2980 -6.662552 3.442919 
1 1 1   11    8   38 o   87.758   0.8352   77.051   1.4657   76.766   2.0886   77.327   2.0573   87.598   1.1922   87.919   1.1700 -0.3201904 1.670366 
1 1 1   11    8   39 o   37.650   1.0952   14.031   0.8171   13.120   1.0721   15.293   1.2621   36.209   1.4804   39.090   1.6143 -2.880810 2.190373 
1 1 1   11    8   40 o  115.342   0.9948  133.127   2.2948  131.865   3.2366  134.403   3.2540  114.792   1.4098  115.892   1.4039 -1.099899 1.989566 
1 1 1   11    8   41 o   96.009   0.9431   92.207   1.8106   90.061   2.5320   94.452   2.5900   94.866   1.3345   97.151   1.3330 -2.285057 1.886203 
1 1 1   11    8   42 o   77.923   0.9352   60.775   1.4573   61.761   2.0567   59.781   2.0653   78.558   1.3090   77.288   1.3361 1.270676 1.870494 
1 1 1   11    8   43 o   85.166   0.8696   72.604   1.4790   72.904   2.0389   72.270   2.1487   85.354   1.1944   84.978   1.2643 0.3759613 1.739228 
1 1 1   11    8   44 o   92.594   0.9398   85.693   1.7378   83.585   2.3824   88.090   2.5403   91.381   1.3036   93.807   1.3540 -2.426399 1.879518 
1 1 1   11    8   45 f   90.516   0.9652   81.713   1.6820   80.876   2.1048   83.191   2.7978   89.892   1.1708   91.141   1.5349 -1.249100 1.930413 
1 1 1   11    8   46 o   45.067   1.0113   20.367   0.9089   20.727   1.2456   19.956   1.3293   45.497   1.3689   44.637   1.4890 0.8597603 2.022605 
1 1 1   11    8   47 o   95.369   0.8070   91.081   1.5378   91.755   2.1331   90.351   2.2189   95.739   1.1140   94.999   1.1679 0.7398148 1.613971 
1 1 1   11    8   48 o   47.524   0.9131   22.643   0.8564   22.754   1.1248   22.489   1.3210   47.669   1.1798   47.378   1.3941 0.2912674 1.826258 
1 1 1   11    8   49 o   36.726   0.9481   13.428   0.6887   12.959   0.9020   14.082   1.0665   35.968   1.2539   37.484   1.4225 -1.516693 1.896284 
1 1 1   11    8   50 f   38.160   0.9182   14.625   0.6992   15.320   0.9727   13.882   1.0057   39.103   1.2438   37.216   1.3512 1.887516 1.836472 
1 1 1   11    8   51 o   46.122   0.7653   21.276   0.7049   20.723   0.9662   21.905   1.0308   45.484   1.0621   46.760   1.1022 -1.276192 1.530680 
1 1 1   11    8   52 o   51.509   0.6910   26.571   0.7114   26.469   0.9870   26.682   1.0263   51.407   0.9600   51.610   0.9943 -0.2034721 1.382068 
1 1 1   11    8   53 o   35.450   0.8041   12.646   0.5681   13.435   0.7883   11.793   0.8194   36.610   1.0766   34.290   1.1948 2.320171 1.608245 
1 1 1   11    8   54 o   95.026   0.6620   90.502   1.2581   91.924   1.7861   89.100   1.7726   95.768   0.9325   94.284   0.9400 1.484436 1.324075 
1 1 1   11    8   55 o   29.719   0.7688   8.8363   0.4558   8.5031   0.6189   9.2315   0.6739   29.110   1.0629   30.327   1.1110 -1.216406 1.537617 
1 1 1   11    8   56 o   26.312   0.8093   7.0195   0.4219   7.8110   0.5832   6.1504   0.6111   27.892   1.0455   24.731   1.2355 3.161486 1.618535 
1 1 1   11    8   57 o   26.567   0.8272   7.1472   0.4348   6.7807   0.6552   7.4355   0.5812   25.941   1.2629   27.194   1.0687 -1.253014 1.654356 
1 1 1   11    8   58 o   15.392   1.0056   2.3771   0.3083   2.1455   0.4152   2.6619   0.4603   14.563   1.4254   16.222   1.4189 -1.659183 2.011218 
1 1 1   11    8   59 o   22.558   0.6276   5.1503   0.2751   5.2602   0.3519   4.9774   0.4412   22.886   0.7687   22.230   0.9923 0.6552944 1.255282 
1 1 1   11    8   60 f   21.682   0.6750   4.7833   0.2616   4.8404   0.3085   4.6371   0.4937   21.954   0.7026   21.410   1.1529 0.5433426 1.350059 
1 1 1   11    8   61 o   8.2000   1.2954   0.6938   0.2026   0.5941   0.2551   0.8644   0.3335   7.4421   1.7426   8.9579   1.9173 -1.515796 2.590900 
1 1 1   11    8   62 o   5.2214   1.3603   0.2319   0.1937   0.3365   0.2455   0.0595   0.3153   5.7319   1.8681   4.7110   1.9779 1.020831 2.720651 
1 1 1   11    8   63 f   13.228   0.6874   1.7696   0.1738   1.7518   0.2157   1.8027   0.2935   13.163   0.8192   13.294   1.1040 -0.1307278 1.374763 
1 1 1   11    8   64 o   9.5495   0.7214   0.9287   0.1376   0.9817   0.2006   0.8815   0.1891   9.8060   1.0227   9.2931   1.0176 0.5129328 1.442762 
1 1 1   11    8   65 o   13.917   0.4202   1.9721   0.1156   1.8155   0.1728   2.0992   0.1556   13.401   0.6448   14.433   0.5392 -1.032733 0.8404956 
1 1 1   11    8   66 o   7.9706   0.7836   0.6677   0.1228   0.6211   0.1876   0.7026   0.1624   7.6917   1.2197   8.2495   0.9842 -0.5578279 1.567240 
1 1 1   11    8   67 o   12.352   0.3576   1.5486   0.0869   1.5050   0.1346   1.5798   0.1138   12.189   0.5523   12.514   0.4545 -0.3253431 0.7152566 
1 1 1   11    8   68 o   6.1838   0.7815   0.4065   0.0934   0.5275   0.1406   0.3110   0.1249   7.0823   0.9924   5.2852   1.2076 1.797132 1.563071 
1 1 1   11    8   69 o   5.8685   0.7313   0.3746   0.0833   0.3243   0.1185   0.4236   0.1171   5.3955   1.1344   6.3414   0.9232 -0.9459639 1.462642 
1 1 1   11    8   70 o   7.0368   0.5555   0.5288   0.0762   0.6370   0.1057   0.4115   0.1100   7.8445   0.6739   6.2291   0.8832 1.615358 1.110920 
1 1 1   11    8   71 o   4.9200   0.7763   0.2824   0.0738   0.2660   0.1140   0.2943   0.0968   4.7289   1.2025   5.1110   0.9819 -0.3821282 1.552502 
1 1 1   11    8   72 o   6.7289   0.3933   0.4290   0.0480   0.5731   0.0943   0.3785   0.0558   7.3849   0.6384   6.0730   0.4597 1.311950 0.7866951 
1 1 1   11    8   73 o   3.3979   0.8881   0.1134   0.0817   0.1990   0.1271   0.0532   0.1066   3.9957   1.3441   2.8001   1.1612 1.195629 1.776210 
1 1 1   11    8   74 o   2.8807   0.7864   0.0780   0.0647   0.0939   0.0889   0.0601   0.0943   3.0059   1.1137   2.7556   1.1106 0.2503173 1.572855 
1 1 1   11    8   75 o   5.5679   0.5717   0.3223   0.0624   0.4067   0.1014   0.2710   0.0791   6.1206   0.8282   5.0152   0.7884 1.105383 1.143466 
1 1 1   11    8   76 o   5.4182   0.5549   0.3100   0.0571   0.3364   0.0987   0.2967   0.0700   5.5317   0.8923   5.3046   0.6599 0.2270651 1.109796 
1 1 1   11    8   77 o   4.1084   0.6921   0.2144   0.0570   0.1201   0.1019   0.2574   0.0687   3.2907   1.1956   4.9261   0.6977 -1.635412 1.384267 
1 1 1   11    8   78 o   2.2891   0.6850   0.0215   0.0532  -0.0009   0.0896   0.0338   0.0661   2.2950   1.0097   2.2833   0.9260 0.1167345E-01 1.370052 
1 1 1   11    8   79 o   5.0365   0.5694   0.2757   0.0531   0.1600   0.0709   0.4227   0.0799   3.7265   0.9488   6.3465   0.6298 -2.620040 1.138819 
1 1 1   11    9    0 o  263.537   1.7945  694.748   13.373  694.748   13.373  694.748   13.373  263.537   2.5378  263.537   2.5378 0.000000 0.000000 
1 1 1   11    9    1 o  733.543   3.6235  5382.75   53.156  5351.50   74.637  5414.91   75.722  731.384   5.1024  735.701   5.1463 -4.317322 7.246980 
1 1 1   11    9    2 o  155.407   1.4764  241.458   4.5848  243.213   6.6352  239.854   6.3424  155.947   2.1274  154.867   2.0477 1.080292 2.952776 
1 1 1   11    9    3 o  426.778   2.2088  1820.86   18.845  1793.99   26.216  1849.59   27.110  423.522   3.0950  430.033   3.1521 -6.510834 4.417500 
1 1 1   11    9    4 o  422.121   2.2354  1781.84   18.855  1789.22   27.290  1775.10   26.080  422.955   3.2262  421.286   3.0953 1.668518 4.470883 
1 1 1   11    9    5 o  888.458   4.3536  7898.60   77.359  7895.99  109.344  7901.21  109.461  888.312   6.1546  888.605   6.1591 -0.2931519 8.707139 
1 1 1   11    9    6 o  387.708   2.1796  1503.60   16.889  1508.44   23.465  1498.40   24.326  388.356   3.0211  387.060   3.1424 1.296112 4.359113 
1 1 1   11    9    7 f  461.590   2.3625  2131.05   21.809  2127.64   30.756  2134.50   30.932  461.219   3.3342  461.961   3.3479 -0.7428894 4.724924 
1 1 1   11    9    8 o  430.736   2.2242  1855.34   19.158  1873.54   27.380  1837.87   26.815  432.806   3.1630  428.667   3.1277 4.139008 4.448311 
1 1 1   11    9    9 o  233.831   1.5462  547.650   7.2115  534.302   10.522  559.474   9.9032  231.139   2.2761  236.523   2.0935 -5.383865 3.092487 
1 1 1   11    9   10 o  657.910   3.2615  4330.08   42.915  4348.89   60.974  4311.62   60.411  659.325   4.6240  656.495   4.6010 2.829712 6.523075 
1 1 1   11    9   11 o  276.277   1.7166  763.163   9.4832  753.103   13.250  773.727   13.578  274.411   2.4143  278.143   2.4409 -3.731750 3.433200 
1 1 1   11    9   12 o  228.287   1.5374  520.353   6.9980  510.803   9.4954  531.707   10.353  225.999   2.1008  230.575   2.2451 -4.576431 3.074709 
1 1 1   11    9   13 o   76.855   2.6469   59.237   4.0112   60.014   5.2683   58.165   6.1870   77.459   3.4007   76.252   4.0570 1.206726 5.293787 
1 1 1   11    9   14 o  167.071   1.4106  279.051   4.7106  276.224   6.5390  282.100   6.7917  166.192   1.9673  167.950   2.0220 -1.757736 2.821103 
1 1 1   11    9   15 o  537.235   2.8863  2886.71   30.967  2900.82   45.080  2874.10   42.612  538.472   4.1859  535.999   3.9751 2.473877 5.772604 
1 1 1   11    9   16 o  508.426   2.6758  2585.30   27.203  2614.78   38.960  2557.25   37.998  511.252   3.8103  505.599   3.7578 5.653015 5.351547 
1 1 1   11    9   17 o  225.603   1.6024  508.672   7.2165  503.315   9.8840  514.789   10.561  224.332   2.2030  226.873   2.3275 -2.540924 3.204756 
1 1 1   11    9   18 o  260.511   1.5641  678.806   8.1374  679.777   11.211  677.726   11.830  260.709   2.1501  260.313   2.2722 0.3955383 3.128264 
1 1 1   11    9   19 o  201.471   1.6942  406.026   6.8243  408.264   9.5425  403.684   9.7634  202.040   2.3615  200.902   2.4299 1.137451 3.388398 
1 1 1   11    9   20 o  194.530   1.9628  379.277   7.3348  381.302   9.1872  375.719   12.181  195.253   2.3526  193.806   3.1425 1.447372 3.925560 
1 1 1   11    9   21 o  487.693   2.7106  2376.97   26.251  2358.04   35.032  2401.21   39.645  485.494   3.6079  489.892   4.0463 -4.397278 5.421160 
1 1 1   11    9   22 o  431.579   2.2442  1863.49   19.360  1856.50   27.815  1870.06   26.964  430.791   3.2284  432.366   3.1182 -1.575531 4.488355 
1 1 1   11    9   23 o  356.754   1.9064  1273.00   13.592  1275.82   19.627  1270.39   18.840  357.133   2.7479  356.376   2.6432 0.7570801 3.812822 
1 1 1   11    9   24 o  278.687   1.6115  776.270   8.9777  795.004   12.942  758.896   12.464  281.925   2.2954  275.449   2.2624 6.475677 3.222949 
1 1 1   11    9   25 o   57.937   2.1435   33.653   2.4783   35.669   3.4715   31.558   3.5392   59.711   2.9069   56.163   3.1509 3.548180 4.286968 
1 1 1   11    9   26 o  167.752   1.3890  281.788   4.6494  276.396   6.7747  286.588   6.3924  166.232   2.0377  169.272   1.8882 -3.040100 2.778068 
1 1 1   11    9   27 o  337.296   1.9124  1137.94   12.897  1125.68   18.001  1150.87   18.488  335.431   2.6832  339.161   2.7256 -3.729889 3.824720 
1 1 1   11    9   28 o   90.616   1.3194   82.337   2.3827   84.919   3.2664   79.400   3.4833   92.140   1.7726   89.093   1.9549 3.047165 2.638843 
1 1 1   11    9   29 o  153.647   1.1932  236.136   3.6666  236.599   5.2019  235.679   5.1689  153.797   1.6911  153.498   1.6837 0.2991791 2.386381 
1 1 1   11    9   30 o  266.132   1.5517  708.501   8.2571  703.885   11.530  713.361   11.831  265.243   2.1734  267.020   2.2153 -1.776825 3.103452 
1 1 1   11    9   31 o  182.248   1.1331  332.432   4.1267  337.835   5.7509  326.698   5.9251  183.776   1.5646  180.719   1.6393 3.057068 2.266144 
1 1 1   11    9   32 o  140.519   1.0287  197.486   2.8888  196.847   4.0028  198.181   4.1732  140.282   1.4267  140.755   1.4824 -0.4727631 2.057442 
1 1 1   11    9   33 o  118.801   0.9933  141.119   2.3595  137.388   3.2992  145.026   3.3759  117.194   1.4076  120.408   1.4019 -3.213737 1.986564 
1 1 1   11    9   34 o   58.874   1.1051   34.592   1.2914   34.007   1.7170   35.354   1.9597   58.304   1.4724   59.445   1.6484 -1.140732 2.210253 
1 1 1   11    9   35 o  124.108   0.9355  154.061   2.3217  152.996   3.2467  155.176   3.3213  123.669   1.3127  124.546   1.3334 -0.8772964 1.871083 
1 1 1   11    9   36 o   42.103   1.1464   17.302   0.9460   15.711   1.2022   19.889   1.5331   39.625   1.5169   44.581   1.7194 -4.955818 2.292895 
1 1 1   11    9   37 o   44.157   1.0168   19.578   0.8877   19.991   1.1771   19.034   1.3518   44.700   1.3167   43.613   1.5498 1.087406 2.033625 
1 1 1   11    9   38 o  151.099   0.9612  228.441   2.9048  228.689   4.1093  228.193   4.1068  151.181   1.3591  151.017   1.3597 0.1642303 1.922456 
1 1 1   11    9   39 o  105.081   0.7907  110.463   1.6616  110.813   2.3696  110.125   2.3306  105.244   1.1258  104.918   1.1107 0.3263474 1.581424 
1 1 1   11    9   40 o   40.409   0.8191   16.332   0.6619   15.926   0.9270   16.755   0.9454   39.896   1.1617   40.922   1.1551 -1.025970 1.638232 
1 1 1   11    9   41 o  152.432   1.1401  232.572   3.4681  233.388   5.0806  231.860   4.7459  152.677   1.6638  152.188   1.5592 0.4895020 2.280247 
1 1 1   11    9   42 o   64.191   0.9687   41.281   1.2414   41.970   1.7135   40.520   1.8010   64.757   1.3231   63.625   1.4153 1.132072 1.937446 
1 1 1   11    9   43 o   59.442   1.0144   35.308   1.2042   36.553   1.7613   34.215   1.6501   60.423   1.4574   58.461   1.4113 1.962379 2.028791 
1 1 1   11    9   44 o   66.091   0.8882   43.819   1.1714   45.628   1.6247   41.861   1.6904   67.518   1.2031   64.665   1.3070 2.852715 1.776465 
1 1 1   11    9   45 o   44.643   1.0380   19.996   0.9242   20.521   1.2711   19.407   1.3462   45.268   1.4040   44.017   1.5292 1.251839 2.075918 
1 1 1   11    9   46 o   33.874   1.1697   11.517   0.7891   11.705   1.0731   11.296   1.1644   34.179   1.5698   33.568   1.7344 0.6108971 2.339304 
1 1 1   11    9   47 o   49.930   0.8506   24.942   0.8479   24.623   1.1605   25.308   1.2417   49.590   1.1701   50.271   1.2350 -0.6810570 1.701298 
1 1 1   11    9   48 o   89.398   0.7446   80.041   1.3300   80.617   1.8433   79.415   1.9209   89.736   1.0271   89.059   1.0785 0.6770096 1.489287 
1 1 1   11    9   49 o   40.039   0.9057   16.089   0.7185   16.260   0.9558   15.866   1.0894   40.289   1.1861   39.788   1.3691 0.5013275 1.811431 
1 1 1   11    9   50 o   36.739   0.9286   13.530   0.6820   13.490   0.9498   13.572   0.9799   36.685   1.2946   36.793   1.3316 -0.1079216 1.857147 
1 1 1   11    9   51 f   27.142   1.1120   7.4514   0.5980   8.5379   0.8406   6.3380   0.8509   29.169   1.4409   25.115   1.6941 4.053881 2.223983 
1 1 1   11    9   52 o   32.770   0.8766   10.737   0.5736   10.158   0.7848   11.401   0.8404   31.826   1.2330   33.715   1.2464 -1.889168 1.753222 
1 1 1   11    9   53 o   52.552   0.6781   27.667   0.7104   27.825   1.0489   27.534   0.9656   52.685   0.9955   52.418   0.9211 0.2669144 1.356223 
1 1 1   11    9   54 o   14.614   1.6020   2.1897   0.4553   1.8858   0.6261   2.5310   0.6634   13.419   2.4213   15.808   2.0984 -2.389071 3.204010 
1 1 1   11    9   55 f   11.446   1.8161   1.3795   0.4052   1.2309   0.5486   1.5580   0.6013   10.764   2.5782   12.128   2.5586 -1.363913 3.632279 
1 1 1   11    9   56 o   30.053   0.6862   9.0905   0.4114   9.4944   0.5712   8.6549   0.5932   30.754   0.9286   29.353   1.0104 1.401402 1.372322 
1 1 1   11    9   57 o   26.821   0.6946   7.2308   0.3726   7.3370   0.5272   7.1249   0.5267   27.019   0.9756   26.623   0.9891 0.3952808 1.389284 
1 1 1   11    9   58 o   12.478   1.1178   1.5492   0.2747   1.3988   0.3533   1.7794   0.4371   11.738   1.5048   13.218   1.6532 -1.480334 2.235528 
1 1 1   11    9   59 o   40.607   0.4231   16.563   0.3406   16.732   0.4541   16.344   0.5150   40.854   0.5557   40.361   0.6380 0.4925575 0.8461123 
1 1 1   11    9   60 o   26.095   0.5524   6.9932   0.2632   7.2160   0.3165   6.4937   0.4739   26.817   0.5902   25.374   0.9339 1.442827 1.104702 
1 1 1   11    9   61 o   9.6581   1.1195   0.9918   0.2017   1.0355   0.2553   0.9192   0.3291   10.073   1.2674   9.2430   1.8458 0.8303823 2.239062 
1 1 1   11    9   62 o   22.246   0.4673   5.0968   0.1963   5.3621   0.2443   4.6138   0.3296   23.108   0.5286   21.384   0.7708 1.723358 0.9346184 
1 1 1   11    9   63 o   15.700   0.5997   2.5699   0.1780   2.7491   0.2233   2.2574   0.2950   16.510   0.6763   14.889   0.9905 1.620933 1.199367 
1 1 1   11    9   64 o   5.6785   1.2196   0.3598   0.1562   0.4472   0.1967   0.2108   0.2569   6.3912   1.5524   4.9659   1.8813 1.425327 2.439153 
1 1 1   11    9   65 o   23.077   0.3504   5.4845   0.1398   5.6095   0.1624   5.1260   0.2750   23.642   0.3435   22.512   0.6107 1.129530 0.7007058 
1 1 1   11    9   66 o   3.6707   1.0405   0.0833   0.1176   0.0410   0.1658   0.1260   0.1667   3.4241   1.4358   3.9173   1.5063 -0.4932277 2.081001 
1 1 1   11    9   67 o   15.666   0.2293   2.5423   0.0671   2.2421   0.1141   2.7013   0.0830   14.922   0.3824   16.411   0.2530 -1.488892 0.4585090 
1 1 1   11    9   68 o   5.0942   0.8797   0.2907   0.0887   0.3255   0.1316   0.2616   0.1202   5.3735   1.2476   4.8149   1.2405 0.5586162 1.759400 
1 1 1   11    9   69 o   12.588   0.3316   1.6909   0.0711   1.7764   0.0826   1.4476   0.1393   13.284   0.3110   11.892   0.5857 1.391956 0.6631669 
1 1 1   11    9   70 f   15.106   0.2484   2.4334   0.0549   2.4980   0.0604   2.1228   0.1324   15.779   0.1913   14.433   0.4585 1.345504 0.4968238 
1 1 1   11    9   71 o   5.9508   0.6029   0.3711   0.0702   0.4552   0.1147   0.3208   0.0888   6.4492   0.8896   5.4525   0.8140 0.9966888 1.205863 
1 1 1   11    9   72 o   4.1349   0.8864   0.1816   0.0741   0.1339   0.0872   0.3054   0.1405   3.3946   1.1135   4.8752   1.3794 -1.480669 1.772769 
1 1 1   11    9   73 o   9.4307   0.3751   0.9233   0.0705   0.9840   0.0984   0.8591   0.1012   9.7664   0.5036   9.0950   0.5561 0.6713858 0.7502509 
1 1 1   11    9   74 o   4.5280   0.7329   0.2409   0.0677   0.3171   0.0950   0.1618   0.0967   5.3761   0.8832   3.6799   1.1699 1.696183 1.465801 
1 1 1   11    9   75 o   2.3300   0.7262  -0.0165   0.0676  -0.0675   0.0919   0.0435   0.0997   1.9804   0.9275   2.6796   1.1178 -0.6992090 1.452476 
1 1 1   11    9   76 o   7.4615   0.4376   0.6594   0.0533   0.4367   0.1011   0.7451   0.0627   6.3628   0.7947   8.5603   0.3665 -2.197555 0.8751187 
1 1 1   11    9   77 o   3.5694   0.6280   0.1453   0.0462   0.1973   0.0658   0.0946   0.0650   4.2166   0.8087   2.9221   0.9611 1.294521 1.256060 
1 1 1   11    9   78 o   2.5861   0.6538   0.0679   0.0429   0.0647   0.0620   0.0707   0.0594   2.5601   0.9323   2.6121   0.9168 -0.5201793E-01 1.307553 
1 1 1   11   10    0 o  244.722   1.8588  599.134   12.863  599.134   12.863  599.134   12.863  244.722   2.6288  244.722   2.6288 0.000000 0.000000 
1 1 1   11   10    1 o  517.137   3.3215  2674.35   34.254  2689.00   50.461  2661.83   46.649  518.442   4.8666  515.832   4.5218 2.610046 6.643068 
1 1 1   11   10    2 o  147.743   1.4723  216.958   4.3105  227.825   6.6236  208.974   5.6771  150.932   2.1942  144.554   1.9637 6.377960 2.944589 
1 1 1   11   10    3 o  481.260   2.6958  2313.97   25.782  2340.93   38.818  2292.70   34.487  483.758   4.0121  478.763   3.6016 4.995789 5.391568 
1 1 1   11   10    4 o  172.452   1.6587  297.719   5.7132  304.120   7.9291  290.808   8.2393  174.382   2.2735  170.521   2.4159 3.860275 3.317437 
1 1 1   11   10    5 o  352.623   1.9371  1243.74   13.647  1240.88   19.743  1246.35   18.885  352.234   2.8025  353.012   2.6749 -0.7776184 3.874138 
1 1 1   11   10    6 f  672.874   3.4079  4530.61   45.836  4500.24   65.802  4559.24   63.884  670.677   4.9057  675.071   4.7316 -4.393921 6.815711 
1 1 1   11   10    7 o  103.810   1.6134  107.892   3.3397  106.222   4.8962  109.344   4.5669  103.058   2.3755  104.563   2.1838 -1.504745 3.226750 
1 1 1   11   10    8 o  296.231   1.7124  876.558   10.119  891.961   14.917  863.430   13.771  298.637   2.4975  293.824   2.3435 4.812622 3.424804 
1 1 1   11   10    9 o  327.250   2.1325  1071.18   13.929  1070.54   20.355  1071.75   19.101  327.155   3.1109  327.345   2.9176 -0.1890564 4.265028 
1 1 1   11   10   10 o  235.005   1.5282  552.367   7.1824  546.567   10.173  558.131   10.142  233.775   2.1759  236.235   2.1466 -2.460373 3.056474 
1 1 1   11   10   11 o  320.996   1.7631  1030.54   11.319  1030.98   16.035  1030.09   15.981  321.065   2.4971  320.927   2.4898 0.1384888 3.526287 
1 1 1   11   10   12 o   86.993   1.7424   75.736   3.0296   77.857   4.2535   73.551   4.3163   88.230   2.4104   85.755   2.5166 2.475304 3.484772 
1 1 1   11   10   13 o   99.334   1.6073   98.676   3.1928  100.880   4.5390   96.517   4.4920  100.432   2.2597   98.236   2.2863 2.195747 3.214577 
1 1 1   11   10   14 o  395.798   2.0650  1566.73   16.345  1579.60   23.306  1554.28   22.929  397.396   2.9323  394.199   2.9083 3.196503 4.129972 
1 1 1   11   10   15 o  350.666   1.9193  1230.23   13.453  1219.93   19.313  1239.93   18.749  349.239   2.7651  352.093   2.6626 -2.854309 3.838603 
1 1 1   11   10   16 o  450.412   2.4141  2029.86   21.665  2035.21   29.415  2023.52   32.031  451.067   3.2606  449.757   3.5610 1.310730 4.828211 
1 1 1   11   10   17 o  528.352   2.6491  2792.61   27.993  2782.97   39.424  2802.40   39.754  527.434   3.7374  529.271   3.7555 -1.836975 5.298298 
1 1 1   11   10   18 o  438.846   2.4050  1927.13   21.097  1906.69   30.256  1946.46   29.432  436.578   3.4652  441.114   3.3360 -4.535706 4.810058 
1 1 1   11   10   19 o  222.921   1.7804  495.875   7.7739  491.358   10.005  502.755   12.349  221.648   2.2570  224.195   2.7541 -2.546799 3.560765 
1 1 1   11   10   20 o   95.201   1.6953   90.558   3.2262   94.324   4.6459   87.051   4.4837   97.111   2.3920   93.291   2.4030 3.819443 3.390639 
1 1 1   11   10   21 f  448.584   2.5966  2014.49   23.009  2020.75   30.285  2005.94   35.388  449.427   3.3693  447.741   3.9518 1.686523 5.193128 
1 1 1   11   10   22 o  329.815   1.9322  1087.91   12.744  1101.46   18.207  1074.88   17.844  331.829   2.7434  327.801   2.7218 4.028168 3.864461 
1 1 1   11   10   23 o  287.611   1.8342  827.389   10.550  832.368   15.054  822.585   14.789  288.461   2.6093  286.762   2.5786 1.699097 3.668484 
1 1 1   11   10   24 f  205.251   1.7745  421.918   7.2666  429.245   9.9853  413.670   10.595  207.150   2.4102  203.352   2.6050 3.798325 3.548966 
1 1 1   11   10   25 o   59.425   2.4264   35.578   2.8541   33.447   4.2813   37.282   3.8290   57.809   3.7030   61.041   3.1364 -3.232094 4.852791 
1 1 1   11   10   26 o  403.595   2.2379  1629.60   18.059  1610.29   25.185  1650.04   25.909  401.137   3.1392  406.054   3.1903 -4.916992 4.475782 
1 1 1   11   10   27 o  106.813   1.5393  114.616   3.2547  117.754   4.3385  110.578   4.9222  108.495   1.9994  105.130   2.3410 3.364754 3.078612 
1 1 1   11   10   28 o  260.137   1.6118  677.036   8.2690  676.915   10.829  677.206   12.807  260.120   2.0815  260.154   2.4614 -0.3369141E-01 3.223511 
1 1 1   11   10   29 o   72.655   1.5078   53.172   2.1705   49.765   3.2381   55.952   2.9248   70.525   2.2957   74.786   1.9554 -4.261177 3.015655 
1 1 1   11   10   30 o  158.322   1.1514  250.630   3.6411  248.609   5.0160  252.881   5.2939  157.649   1.5909  158.995   1.6648 -1.346405 2.302703 
1 1 1   11   10   31 o  184.839   1.3277  342.008   4.9014  345.437   6.7742  338.240   7.1006  185.815   1.8228  183.863   1.9309 1.951355 2.655411 
1 1 1   11   10   32 o  110.610   1.0448  122.481   2.2917  123.101   3.0526  121.681   3.4690  110.934   1.3758  110.287   1.5727 0.6467972 2.089587 
1 1 1   11   10   33 o   91.517   0.9738   83.610   1.7671   82.492   2.3430   85.085   2.6912   90.811   1.2900   92.223   1.4591 -1.411964 1.947576 
1 1 1   11   10   34 o   71.384   0.9439   50.793   1.3391   49.424   1.7854   52.553   2.0245   70.290   1.2700   72.478   1.3966 -2.188301 1.887709 
1 1 1   11   10   35 o  150.485   1.1389  226.655   3.4266  228.921   4.8037  224.308   4.8894  151.252   1.5880  149.718   1.6329 1.534225 2.277703 
1 1 1   11   10   36 o   51.546   0.9921   26.609   1.0125   26.759   1.3421   26.412   1.5424   51.716   1.2975   51.376   1.5011 0.3403893 1.984167 
1 1 1   11   10   37 o   69.950   0.9150   48.943   1.2798   50.282   1.8245   47.646   1.7957   70.891   1.2868   69.008   1.3011 1.882980 1.829976 
1 1 1   11   10   38 o   57.704   0.8175   33.307   0.9362   33.269   1.2488   33.356   1.4148   57.668   1.0827   57.740   1.2251 -0.7191849E-01 1.634993 
1 1 1   11   10   39 o   79.533   0.7276   63.273   1.1552   63.149   1.5858   63.414   1.6863   79.451   0.9980   79.615   1.0590 -0.1640396 1.455161 
1 1 1   11   10   40 o   26.676   1.2270   7.2949   0.6372   8.1084   0.8422   6.2053   0.9746   28.462   1.4796   24.889   1.9579 3.572145 2.454086 
1 1 1   11   10   41 o   61.763   0.6608   38.189   0.8156   39.639   1.1489   36.716   1.1581   62.947   0.9126   60.580   0.9559 2.366501 1.321547 
1 1 1   11   10   42 o   83.336   0.6728   69.485   1.1211   69.496   1.5667   69.473   1.6050   83.344   0.9399   83.329   0.9630 0.1496887E-01 1.345661 
1 1 1   11   10   43 o  109.506   0.9252  120.034   2.0261  119.090   2.8500  120.999   2.8811  109.071   1.3065  109.941   1.3103 -0.8704147 1.850333 
1 1 1   11   10   44 o   56.224   0.8903   31.594   0.9993   30.827   1.3666   32.477   1.4650   55.493   1.2314   56.956   1.2861 -1.462887 1.780529 
1 1 1   11   10   45 o   97.604   0.7986   95.346   1.5579   94.964   2.1602   95.761   2.2488   97.402   1.1089   97.806   1.1496 -0.4043961 1.597295 
1 1 1   11   10   46 o   69.709   0.7621   48.619   1.0614   48.088   1.4653   49.205   1.5396   69.310   1.0570   70.108   1.0980 -0.7977982 1.524107 
1 1 1   11   10   47 o   29.490   1.2071   8.7563   0.7080   9.0910   0.9632   8.3628   1.0442   30.111   1.5994   28.869   1.8085 1.241993 2.414264 
1 1 1   11   10   48 o   51.857   0.7890   26.897   0.8163   26.469   1.1119   27.397   1.2022   51.412   1.0814   52.302   1.1493 -0.8896027 1.578042 
1 1 1   11   10   49 o  111.419   0.7699  124.353   1.7155  125.536   2.4213  123.159   2.4309  111.953   1.0814  110.886   1.0961 1.067329 1.539754 
1 1 1   11   10   50 o   33.763   0.9022   11.410   0.6015   11.307   0.7888   11.553   0.9299   33.588   1.1743   33.938   1.3700 -0.3495140 1.804362 
1 1 1   11   10   51 o   11.030   2.1447   1.2303   0.5509   2.0602   0.7605   0.3142   0.7990   14.011   2.8131   8.0496   3.2381 5.961342 4.289391 
1 1 1   11   10   52 o   41.109   0.7410   16.954   0.6085   17.200   0.8433   16.687   0.8788   41.423   1.0179   40.796   1.0770 0.6273232 1.481940 
1 1 1   11   10   53 o   21.586   1.1545   4.6941   0.4983   4.6792   0.6983   4.7096   0.7114   21.552   1.6200   21.619   1.6454 -0.6736946E-01 2.309025 
1 1 1   11   10   54 f   67.899   0.5864   46.224   0.7951   46.611   1.0980   45.797   1.1530   68.202   0.8050   67.596   0.8528 0.6064682 1.172742 
1 1 1   11   10   55 o   34.772   0.6680   12.099   0.4638   11.481   0.6348   12.807   0.6793   33.823   0.9384   35.720   0.9509 -1.896877 1.335992 
1 1 1   11   10   56 o   34.492   0.6209   11.948   0.4250   11.980   0.5673   11.906   0.6415   34.554   0.8209   34.430   0.9317 0.1239853 1.241733 
1 1 1   11   10   57 o   16.966   0.9376   2.9085   0.3180   2.8664   0.4421   2.9535   0.4578   16.841   1.3126   17.091   1.3392 -0.2502556 1.875222 
1 1 1   11   10   58 o   5.4498   1.5711   0.1282   0.2664   0.0873   0.3475   0.1863   0.4149   5.0788   2.1007   5.8207   2.3368 -0.7419271 3.142260 
1 1 1   11   10   59 o   6.7651   1.5529   0.4721   0.2491   0.6087   0.3197   0.2608   0.3975   7.5324   2.0624   5.9978   2.3221 1.534575 3.105778 
1 1 1   11   10   60 o   8.1644   1.4573   0.7709   0.2368   0.8898   0.2807   0.4773   0.4412   9.3096   1.5074   7.0191   2.4945 2.290505 2.914559 
1 1 1   11   10   61 o   13.118   0.8018   1.7477   0.2036   1.7341   0.2571   1.7706   0.3335   13.079   0.9828   13.157   1.2673 -0.7823372E-01 1.603677 
1 1 1   11   10   62 o   8.4207   1.1278   0.7508   0.1810   0.7441   0.2304   0.7615   0.2924   8.4920   1.3568   8.3494   1.8020 0.1425953 2.255685 
1 1 1   11   10   63 o   5.0091   1.2832   0.2325   0.1682   0.2978   0.2212   0.1429   0.2591   5.3604   1.7731   4.6579   1.8554 0.7024870 2.566354 
1 1 1   11   10   64 o   9.1917   0.8057   0.8624   0.1441   0.8214   0.1819   0.9315   0.2361   8.9354   1.0178   9.4480   1.2494 -0.5126143 1.611472 
1 1 1   11   10   65 o   10.220   0.5078   1.0656   0.0998   1.0538   0.1649   1.0724   0.1255   10.151   0.8123   10.290   0.6096 -0.1394997 1.015609 
1 1 1   11   10   66 o   12.579   0.3098   1.5809   0.0639   1.6213   0.1388   1.5700   0.0720   12.650   0.5487   12.507   0.2879 0.1429348 0.6196453 
1 1 1   11   10   67 o   3.8842   1.0168   0.1147   0.1176   0.2536   0.1607  -0.0452   0.1725   4.7320   1.5090   3.0364   1.3633 1.695575 2.033690 
1 1 1   11   10   68 o   12.577   0.3611   1.6590   0.0858   1.7861   0.1077   1.4385   0.1419   13.295   0.4049   11.859   0.5981 1.435827 0.7222733 
1 1 1   11   10   69 o   4.8928   0.8685   0.2840   0.0846   0.3143   0.1087   0.2376   0.1348   5.2982   1.0635   4.4875   1.3735 0.8107009 1.737051 
1 1 1   11   10   70 o   4.8397   0.8939   0.2758   0.0806   0.2683   0.0941   0.2966   0.1564   4.8590   1.0024   4.8203   1.4803 0.3874207E-01 1.787803 
1 1 1   11   10   71 o   6.6832   0.6792   0.4982   0.0897   0.4997   0.1187   0.4962   0.1370   6.7510   0.8789   6.6154   1.0357 0.1355581 1.358365 
1 1 1   11   10   72 o   4.2151   0.8568   0.2162   0.0841   0.3276   0.1173   0.0986   0.1206   5.2320   1.1524   3.1982   1.2683 2.033810 1.713644 
1 1 1   11   10   73 o   6.5328   0.5440   0.4599   0.0704   0.5344   0.1002   0.3872   0.0989   7.0929   0.7061   5.9727   0.8278 1.120243 1.088055 
1 1 1   11   10   74 o   3.7692   0.7264   0.1628   0.0605   0.0845   0.0839   0.2477   0.0873   2.8945   1.0802   4.6439   0.9714 -1.749401 1.452748 
1 1 1   11   10   75 o   2.6497   0.7269   0.0569   0.0569   0.0937   0.0807   0.0207   0.0802   2.9672   1.0655   2.3322   0.9891 0.6349769 1.453809 
1 1 1   11   10   76 o   2.1919   0.6711  -0.0024   0.0570  -0.0676   0.0901   0.0412   0.0736   1.9573   0.9170   2.4265   0.9802 -0.4691288 1.342279 
1 1 1   11   10   77 o   2.1505   0.6545   0.0048   0.0503   0.0296   0.0793  -0.0119   0.0650   2.3906   0.9972   1.9104   0.8480 0.4801689 1.309028 
1 1 1   11   10   78 o   3.2167   0.6594   0.1162   0.0431   0.1220   0.0750   0.1133   0.0528   3.2585   1.0298   3.1748   0.8239 0.8368444E-01 1.318765 
1 1 1   11   11    0 o  101.727   2.0458  103.744   5.8757  103.744   5.8757  103.744   5.8757  101.727   2.8931  101.727   2.8931 0.000000 0.000000 
1 1 1   11   11    1 o  298.859   1.6913  893.148   10.108  902.682   14.418  883.932   14.176  300.427   2.3995  297.291   2.3841 3.136230 3.382554 
1 1 1   11   11    2 o  477.165   2.4345  2276.98   23.228  2301.07   33.247  2254.00   32.467  479.630   3.4659  474.700   3.4197 4.929871 4.868931 
1 1 1   11   11    3 o  577.560   2.8933  3336.05   33.412  3376.83   47.921  3297.47   46.609  580.992   4.1241  574.128   4.0591 6.864197 5.786613 
1 1 1   11   11    4 o  645.389   3.2073  4167.21   41.398  4176.88   58.725  4157.66   58.368  646.132   4.5443  644.645   4.5272 1.487000 6.414523 
1 1 1   11   11    5 o  734.578   3.6252  5399.30   53.259  5416.64   75.598  5382.21   75.044  735.748   5.1375  733.407   5.1161 2.340576 7.250411 
1 1 1   11   11    6 o  382.216   2.2729  1459.46   17.323  1438.80   23.534  1483.90   25.594  379.271   3.1025  385.162   3.3225 -5.890808 4.545806 
1 1 1   11   11    7 o  320.394   1.7689  1026.68   11.335  1024.78   16.032  1028.59   16.028  320.096   2.5042  320.692   2.4990 -0.5957336 3.537788 
1 1 1   11   11    8 o  254.041   1.6141  645.253   8.1535  647.329   12.213  643.584   10.951  254.408   2.4004  253.675   2.1585 0.7333679 3.228151 
1 1 1   11   11    9 o  471.751   2.4043  2225.94   22.683  2209.40   31.839  2242.99   32.324  469.973   3.3873  473.530   3.4131 -3.557495 4.808668 
1 1 1   11   11   10 o  118.916   2.1554  142.509   4.8914  145.093   6.0976  137.845   8.1921  120.444   2.5313  117.389   3.4893 3.055840 4.310771 
1 1 1   11   11   11 o  517.074   2.6097  2674.62   26.988  2676.78   38.228  2672.47   38.106  517.282   3.6951  516.865   3.6863 0.4162598 5.219460 
1 1 1   11   11   12 o  494.412   2.6803  2445.73   26.481  2454.11   36.735  2436.67   38.208  495.298   3.7084  493.526   3.8709 1.772095 5.360564 
1 1 1   11   11   13 o  178.984   1.8797  321.177   6.6341  315.783   10.235  325.085   8.7120  177.682   2.8801  180.287   2.4162 -2.604065 3.759395 
1 1 1   11   11   14 o  276.094   1.6234  762.562   8.9609  755.475   12.814  769.343   12.535  274.838   2.3313  277.350   2.2598 -2.512238 3.246795 
1 1 1   11   11   15 o  258.712   1.5689  669.572   8.1146  675.508   11.343  663.351   11.613  259.887   2.1824  257.537   2.2546 2.350250 3.137833 
1 1 1   11   11   16 o  409.975   2.1240  1680.95   17.413  1662.99   24.383  1699.63   24.876  407.742   2.9900  412.208   3.0175 -4.466278 4.247928 
1 1 1   11   11   17 o  158.575   1.5352  251.428   4.8665  249.305   6.7682  253.701   7.0024  157.882   2.1434  159.267   2.1983 -1.385300 3.070317 
1 1 1   11   11   18 o  296.339   1.7704  878.539   10.482  874.440   15.149  882.304   14.519  295.675   2.5617  297.004   2.4443 -1.329620 3.540794 
1 1 1   11   11   19 f  415.210   2.3989  1724.82   19.888  1724.06   28.967  1725.49   27.355  415.119   3.4890  415.302   3.2933 -0.1829834 4.797853 
1 1 1   11   11   20 o  330.535   1.9305  1092.56   12.758  1105.53   18.308  1080.33   17.789  332.440   2.7536  328.631   2.7065 3.808899 3.861002 
1 1 1   11   11   21 o  170.715   1.9793  291.728   6.7487  287.758   9.7650  295.359   9.3376  169.601   2.8788  171.830   2.7171 -2.229004 3.958565 
1 1 1   11   11   22 o  145.474   1.4664  210.691   4.2405  220.239   6.4147  203.279   5.6515  148.386   2.1615  142.561   1.9821 5.824905 2.932712 
1 1 1   11   11   23 f   95.675   1.6372   91.461   3.1259   90.047   4.2665   93.099   4.5928   94.879   2.2484   96.472   2.3804 -1.592758 3.274368 
1 1 1   11   11   24 f  430.823   2.5172  1857.66   21.688  1851.47   30.499  1863.99   30.846  430.099   3.5456  431.547   3.5739 -1.448578 5.034320 
1 1 1   11   11   25 o   33.700   3.6008   11.325   2.4048   10.979   3.1716   11.792   3.6885   33.103   4.7905   34.297   5.3772 -1.194241 7.201571 
1 1 1   11   11   26 o  141.816   1.3495  202.180   3.7956  209.890   5.1076  192.672   5.6722  144.854   1.7630  138.779   2.0436 6.075714 2.699010 
1 1 1   11   11   27 o  190.663   1.4278  363.895   5.4339  367.408   7.4755  359.959   7.9126  191.641   1.9504  189.684   2.0857 1.957901 2.855583 
1 1 1   11   11   28 o  216.712   1.4974  469.924   6.3961  470.148   8.3657  469.610   9.9234  216.783   1.9295  216.641   2.2903 0.1427002 2.994728 
1 1 1   11   11   29 o   62.414   1.3776   38.755   1.7109   36.937   2.2865   41.068   2.5791   60.761   1.8815   64.067   2.0128 -3.305908 2.755274 
1 1 1   11   11   30 f   95.596   1.1690   91.611   2.2303   86.706   3.1965   96.265   3.1135   93.095   1.7168   98.096   1.5870 -5.000877 2.337903 
1 1 1   11   11   31 o  119.636   1.0412  143.058   2.4903  138.691   3.4625  147.739   3.5844  117.746   1.4703  121.526   1.4748 -3.779938 2.082487 
1 1 1   11   11   32 f   18.328   3.1694   3.4992   1.1422   3.4750   1.5020   3.5323   1.7589   18.249   4.1997   18.408   4.7480 -0.1582088 6.338874 
1 1 1   11   11   33 o   75.767   0.9553   57.477   1.4418   57.977   1.9583   56.886   2.1308   76.128   1.2862   75.406   1.4129 0.7222519 1.910614 
1 1 1   11   11   34 o   96.398   0.9342   92.921   1.7917   92.521   2.4106   93.415   2.6781   96.168   1.2533   96.627   1.3858 -0.4591446 1.868457 
1 1 1   11   11   35 o  118.036   0.8698  139.416   2.0529  142.160   2.8954  136.643   2.9113  119.205   1.2144  116.868   1.2455 2.337280 1.739605 
1 1 1   11   11   36 o   77.361   0.9711   60.091   1.4957   62.548   2.0468   57.277   2.1911   79.066   1.2944   75.656   1.4481 3.409660 1.942257 
1 1 1   11   11   37 o   81.336   0.8213   66.093   1.3200   65.589   1.7345   66.787   2.0348   80.970   1.0711   81.701   1.2453 -0.7305527 1.642530 
1 1 1   11   11   38 o   97.832   0.8129   95.770   1.5903   97.437   2.2490   94.103   2.2490   98.684   1.1395   96.980   1.1595 1.704140 1.625726 
1 1 1   11   11   39 o  157.185   0.8933  247.090   2.8059  243.578   3.8791  250.944   4.0635  156.016   1.2432  158.354   1.2831 -2.337967 1.786529 
1 1 1   11   11   40 o  112.841   0.7346  127.346   1.6564  126.250   2.2892  128.551   2.3998  112.333   1.0189  113.350   1.0586 -1.016701 1.469280 
1 1 1   11   11   41 o   68.718   0.7017   47.189   0.9593   47.812   1.4363   46.687   1.2889   69.126   1.0389   68.311   0.9434 0.8141937 1.403320 
1 1 1   11   11   42 o   38.024   0.7818   14.601   0.5890   15.908   0.8055   13.098   0.8636   39.872   1.0101   36.175   1.1936 3.697174 1.563651 
1 1 1   11   11   43 o   47.124   0.6255   22.102   0.5864   21.176   0.7828   23.286   0.8851   46.006   0.8507   48.242   0.9173 -2.235294 1.251085 
1 1 1   11   11   44 o   78.135   0.6052   61.078   0.9455   61.458   1.3514   60.714   1.3233   78.372   0.8622   77.897   0.8494 0.4750900 1.210302 
1 1 1   11   11   45 o   52.015   0.8677   27.120   0.9002   27.498   1.2330   26.688   1.3172   52.406   1.1764   51.623   1.2758 0.7833366 1.735359 
1 1 1   11   11   46 o   37.374   1.0130   13.976   0.7559   13.635   1.0347   14.366   1.1070   36.887   1.4025   37.861   1.4620 -0.9736710 2.025943 
1 1 1   11   11   47 f   23.113   1.4600   5.3330   0.6726   4.9067   0.9080   5.8513   1.0013   22.097   2.0547   24.129   2.0748 -2.032316 2.920011 
1 1 1   11   11   48 o   8.2925   2.3537   0.1673   0.6217  -0.3307   0.8380   0.7767   0.9271   6.8031   3.0310   9.7818   3.6017 -2.978645 4.707350 
1 1 1   11   11   49 f   71.838   0.6767   51.628   0.9706   50.781   1.3298   52.593   1.4199   71.211   0.9337   72.465   0.9797 -1.254585 1.353384 
1 1 1   11   11   50 o   98.513   0.7049   97.228   1.3887   97.948   1.9567   96.497   1.9712   98.882   0.9894   98.144   1.0042 0.7373199 1.409756 
1 1 1   11   11   51 o   8.3059   2.1811   0.5382   0.4937   0.7592   0.6462   0.2281   0.7652   8.9374   3.0305   7.6745   3.1376 1.262934 4.362154 
1 1 1   11   11   52 o   47.056   0.6923   22.147   0.6504   23.106   0.9538   21.314   0.8893   48.004   0.9934   46.108   0.9644 1.895920 1.384526 
1 1 1   11   11   53 o   63.518   0.5797   40.416   0.7358   40.141   1.0171   40.718   1.0657   63.294   0.8034   63.742   0.8360 -0.4483185 1.159476 
1 1 1   11   11   54 o   24.367   0.8847   5.9723   0.4304   5.9584   0.5903   5.9881   0.6288   24.342   1.2125   24.393   1.2888 -0.5188751E-01 1.769494 
1 1 1   11   11   55 o   17.261   1.1559   2.9856   0.3969   2.6738   0.5300   3.3835   0.5988   16.247   1.6311   18.275   1.6383 -2.028452 2.311833 
1 1 1   11   11   56 o   18.935   0.9392   3.6271   0.3551   3.7281   0.4928   3.5180   0.5121   19.216   1.2824   18.654   1.3726 0.5620480 1.878398 
1 1 1   11   11   57 o   12.233   1.2793   1.5291   0.3126   1.4245   0.4319   1.6440   0.4529   11.792   1.8315   12.675   1.7867 -0.8831253 2.558654 
1 1 1   11   11   58 o   13.013   1.0168   1.7051   0.2595   1.6326   0.3326   1.8179   0.4148   12.683   1.3113   13.344   1.5544 -0.6605854 2.033603 
1 1 1   11   11   59 o   25.586   0.5096   6.5537   0.2505   6.4788   0.3124   6.6883   0.4189   25.402   0.6150   25.770   0.8128 -0.3682632 1.019239 
1 1 1   11   11   60 o   9.9590   1.2101   1.0542   0.2166   1.0654   0.2616   1.0297   0.3864   10.209   1.2811   9.7089   2.0534 0.5001974 2.420261 
1 1 1   11   11   61 o   19.415   0.5091   3.8525   0.1921   4.0458   0.2481   3.5630   0.3037   20.052   0.6185   18.777   0.8087 1.275129 1.018106 
1 1 1   11   11   62 o   17.084   0.4893   2.9512   0.1636   2.9719   0.2112   2.9203   0.2588   17.176   0.6147   16.993   0.7614 0.1829929 0.9785803 
1 1 1   11   11   63 o   11.755   0.6545   1.4190   0.1527   1.4862   0.2066   1.3382   0.2265   12.081   0.8552   11.429   0.9911 0.6524391 1.309011 
1 1 1   11   11   64 o   17.811   0.3656   3.1996   0.1253   3.1996   0.1572   3.1995   0.2075   17.832   0.4409   17.790   0.5832 0.4201889E-01 0.7311008 
1 1 1   11   11   65 o   3.7093   1.0634   0.0847   0.1225   0.0945   0.1658   0.0729   0.1819   3.7128   1.4826   3.7059   1.5248 0.6937742E-02 2.126770 
1 1 1   11   11   66 f   14.951   0.2549   2.2908   0.0646   2.1720   0.1313   2.3288   0.0743   14.665   0.4478   15.238   0.2437 -0.5733290 0.5098275 
1 1 1   11   11   67 o   4.8491   0.9656   0.2749   0.1060   0.3877   0.1423   0.1343   0.1589   5.8640   1.2503   3.8343   1.4718 2.029690 1.931197 
1 1 1   11   11   68 o   10.735   0.3288   1.1777   0.0684   1.2014   0.0871   1.1396   0.1104   10.899   0.3998   10.572   0.5221 0.3262720 0.6575658 
1 1 1   11   11   69 o   3.4602   0.9409   0.1190   0.0902   0.1405   0.1084   0.0706   0.1628   3.5620   1.2390   3.3584   1.4162 0.2036169 1.881714 
1 1 1   11   11   70 o   2.3857   0.8007  -0.1202   0.1040  -0.0707   0.1359  -0.1900   0.1614   2.4483   1.1403   2.3231   1.1245 0.1251490 1.601481 
1 1 1   11   11   71 o   3.8510   0.9078   0.1820   0.0825   0.1994   0.1114   0.1609   0.1228   4.0236   1.2518   3.6783   1.3150 0.3452480 1.815602 
1 1 1   11   11   72 o   5.7356   0.6609   0.3759   0.0720   0.4295   0.0972   0.3107   0.1071   6.3252   0.7681   5.1460   1.0758 1.179189 1.321850 
1 1 1   11   11   73 o   6.4723   0.4979   0.4503   0.0629   0.5596   0.0890   0.3417   0.0888   7.3134   0.6087   5.6313   0.7880 1.682063 0.9957261 
1 1 1   11   11   74 o   3.5979   0.7701   0.1514   0.0607   0.1807   0.0878   0.1245   0.0840   3.9023   1.0858   3.2935   1.0923 0.6087422 1.540188 
1 1 1   11   11   75 o   3.0705   0.7388   0.1048   0.0545   0.0923   0.0780   0.1167   0.0763   2.9417   1.0483   3.1993   1.0415 -0.2575948 1.477683 
1 1 1   11   11   76 o   3.6759   0.6871   0.1565   0.0508   0.1539   0.0799   0.1582   0.0658   3.6226   1.0450   3.7292   0.8924 -0.1066339 1.374250 
1 1 1   11   11   77 o   2.5582   0.6578   0.0617   0.0466   0.0121   0.0728   0.0961   0.0606   2.1847   0.9350   2.9316   0.9255 -0.7469008 1.315584 
1 1 1   11   12    0 o  404.108   2.1176  1633.49   24.201  1633.49   24.201  1633.49   24.201  404.108   2.9947  404.108   2.9947 0.000000 0.000000 
1 1 1   11   12    1 o  271.866   1.8403  737.834   9.8511  731.345   12.823  747.179   15.388  270.414   2.3711  273.317   2.8150 -2.903381 3.680526 
1 1 1   11   12    2 o  663.533   3.2914  4405.22   43.679  4415.52   61.932  4395.03   61.613  664.304   4.6614  662.763   4.6482 1.541748 6.582890 
1 1 1   11   12    3 o  343.648   2.1489  1181.03   14.767  1169.43   20.687  1193.08   21.087  341.929   3.0251  345.368   3.0528 -3.439514 4.297793 
1 1 1   11   12    4 o  169.584   1.6179  287.548   5.4834  285.644   7.5970  289.619   7.9226  168.999   2.2476  170.170   2.3278 -1.170959 3.235852 
1 1 1   11   12    5 o  356.851   1.9180  1273.62   13.688  1267.67   19.255  1279.70   19.463  356.009   2.7043  357.693   2.7206 -1.684814 3.836025 
1 1 1   11   12    6 o  100.550   1.6941  101.117   3.4068  100.491   4.8110  101.747   4.8250  100.237   2.3998  100.862   2.3919 -0.6245956 3.388226 
1 1 1   11   12    7 o  194.760   2.0860  379.196   7.9629  378.358   10.279  380.454   12.593  194.496   2.6425  195.025   3.2285 -0.5288849 4.171997 
1 1 1   11   12    8 o  286.703   1.7376  822.102   9.9632  818.906   14.037  825.347   14.144  286.142   2.4529  287.265   2.4618 -1.122833 3.475173 
1 1 1   11   12    9 o  480.263   2.4472  2306.83   23.502  2330.07   33.610  2284.60   32.877  482.628   3.4820  477.897   3.4397 4.730682 4.894499 
1 1 1   11   12   10 o  320.255   1.7726  1025.75   11.353  1031.65   16.153  1019.99   15.961  321.165   2.5147  319.345   2.4990 1.820007 3.545247 
1 1 1   11   12   11 o  400.795   2.3010  1606.81   18.445  1616.72   26.153  1597.01   26.017  402.024   3.2526  399.565   3.2556 2.458282 4.602048 
1 1 1   11   12   12 o  739.670   3.6419  5475.17   53.875  5501.18   76.608  5449.72   75.779  741.406   5.1664  737.934   5.1345 3.471985 7.283900 
1 1 1   11   12   13 o  382.439   2.0082  1462.85   15.359  1452.59   21.588  1473.36   21.857  381.081   2.8325  383.796   2.8474 -2.714661 4.016327 
1 1 1   11   12   14 o  132.086   1.5006  174.494   3.9640  173.814   5.6087  175.173   5.6032  131.829   2.1273  132.343   2.1169 -0.5146027 3.001116 
1 1 1   11   12   15 o  271.764   1.7984  738.078   9.7676  754.940   14.140  722.689   13.508  274.730   2.5735  268.799   2.5127 5.930878 3.596748 
1 1 1   11   12   16 o  280.771   1.7937  788.455   10.049  789.435   14.726  787.601   13.748  280.932   2.6209  280.610   2.4496 0.3219299 3.587431 
1 1 1   11   12   17 o  578.277   3.1504  3346.64   36.435  3328.12   51.302  3365.49   51.754  576.663   4.4482  579.890   4.4624 -3.226990 6.300733 
1 1 1   11   12   18 o  243.816   1.6743  595.409   8.1126  587.331   12.134  601.938   10.909  242.315   2.5038  245.317   2.2235 -3.001862 3.348559 
1 1 1   11   12   19 o  349.509   2.2455  1221.54   15.689  1241.57   22.603  1202.91   21.796  352.272   3.2081  346.746   3.1429 5.525543 4.491086 
1 1 1   11   12   20 o  294.998   1.7727  869.969   10.454  854.011   14.507  887.204   15.076  292.187   2.4825  297.809   2.5312 -5.622192 3.545398 
1 1 1   11   12   21 f  135.748   1.5731  184.529   4.2644  180.174   6.1613  188.533   5.9081  134.208   2.2954  137.288   2.1517 -3.080170 3.146240 
1 1 1   11   12   22 o  450.515   2.4893  2031.01   22.426  2011.63   31.392  2051.20   32.048  448.323   3.5010  452.707   3.5396 -4.384216 4.978554 
1 1 1   11   12   23 o   44.334   2.6372   19.644   2.3357   18.424   3.2351   20.972   3.3758   42.898   3.7707   45.770   3.6878 -2.872013 5.274302 
1 1 1   11   12   24 o  281.623   1.6321  791.405   9.1550  815.732   13.664  771.590   12.332  285.534   2.3928  277.711   2.2203 7.822815 3.264209 
1 1 1   11   12   25 o   69.393   1.7078   48.516   2.3526   44.550   3.4518   51.956   3.2150   66.723   2.5866   72.062   2.2307 -5.338913 3.415660 
1 1 1   11   12   26 o  269.819   1.6005  727.584   8.6284  710.461   11.892  746.617   12.538  266.473   2.2314  273.165   2.2949 -6.692047 3.200947 
1 1 1   11   12   27 o   87.104   1.2496   76.151   2.1693   82.096   3.0360   69.948   3.1009   90.591   1.6757   83.617   1.8542 6.973885 2.499175 
1 1 1   11   12   28 o   50.189   1.7015   24.931   1.6595   24.083   2.0944   26.363   2.7202   49.058   2.1346   51.319   2.6502 -2.260666 3.402956 
1 1 1   11   12   29 o  210.919   1.6021  446.131   6.6749  451.138   8.8039  439.362   10.237  212.327   2.0732  209.510   2.4430 2.817322 3.204137 
1 1 1   11   12   30 o   77.584   1.2942   60.094   2.0051   57.957   2.7437   62.542   2.9373   76.108   1.8025   79.060   1.8577 -2.951904 2.588434 
1 1 1   11   12   31 o  183.173   1.2575  336.234   4.5884  329.903   6.7655  341.627   6.2437  181.568   1.8631  184.778   1.6895 -3.209641 2.515068 
1 1 1   11   12   32 o  136.400   0.9541  186.046   2.6006  184.162   3.5957  188.112   3.7657  135.678   1.3251  137.123   1.3731 -1.445023 1.908231 
1 1 1   11   12   33 o  111.312   0.9385  123.824   2.0840  122.098   2.8386  125.841   3.0692  110.473   1.2848  112.150   1.3683 -1.677399 1.876955 
1 1 1   11   12   34 o   36.428   1.4033   13.191   1.0096   12.714   1.3167   13.870   1.5727   35.639   1.8472   37.217   2.1129 -1.578358 2.806510 
1 1 1   11   12   35 o  166.020   0.9626  275.600   3.1936  271.215   4.4163  280.406   4.6238  164.638   1.3412  167.402   1.3810 -2.763443 1.925137 
1 1 1   11   12   36 o   80.936   0.7763   65.402   1.2519   64.090   1.6906   66.996   1.8627   80.040   1.0561   81.831   1.1381 -1.791496 1.552625 
1 1 1   11   12   37 o   44.528   1.0031   19.916   0.8759   20.219   1.1369   19.473   1.3740   44.950   1.2646   44.106   1.5576 0.8443871 2.006288 
1 1 1   11   12   38 o   96.151   0.7423   92.611   1.4246   94.622   1.9671   90.393   2.0659   97.252   1.0114   95.050   1.0868 2.201736 1.484552 
1 1 1   11   12   39 o  124.538   0.7772  155.178   1.9351  154.744   2.6997  155.636   2.7752  124.360   1.0854  124.716   1.1126 -0.3560638 1.554352 
1 1 1   11   12   40 o  158.095   0.8832  250.134   2.7921  248.812   3.9084  251.511   3.9900  157.670   1.2394  158.520   1.2585 -0.8506470 1.766357 
1 1 1   11   12   41 o  122.856   0.7418  150.993   1.8215  149.757   2.5271  152.330   2.6277  122.335   1.0329  123.378   1.0649 -1.043625 1.483510 
1 1 1   11   12   42 o   55.029   0.6504   30.375   0.7132   31.335   0.9774   29.282   1.0430   55.963   0.8733   54.095   0.9640 1.867264 1.300738 
1 1 1   11   12   43 o   57.550   0.6181   33.192   0.7093   33.888   0.9724   32.401   1.0368   58.198   0.8355   56.903   0.9111 1.294361 1.236136 
1 1 1   11   12   44 o   64.751   0.5879   41.970   0.7604   42.341   1.0534   41.567   1.0989   65.051   0.8097   64.451   0.8525 0.6000443 1.175731 
1 1 1   11   12   45 o   87.757   0.5944   77.036   1.0425   76.199   1.4459   77.944   1.5045   87.261   0.8285   88.252   0.8524 -0.9916458 1.188700 
1 1 1   11   12   46 o  123.731   0.7227  153.368   1.7856  154.956   2.4638  151.611   2.5915  124.411   0.9902  123.052   1.0530 1.359116 1.445459 
1 1 1   11   12   47 o   42.622   0.9211   18.183   0.7846   18.828   1.1365   17.596   1.0844   43.342   1.3111   41.901   1.2940 1.441162 1.842138 
1 1 1   11   12   48 o   32.278   1.0078   10.490   0.6475   10.924   0.8852   9.9914   0.9496   33.004   1.3410   31.553   1.5048 1.451715 2.015624 
1 1 1   11   12   49 o   24.515   1.1909   6.0326   0.5809   5.9688   0.7809   6.1116   0.8691   24.376   1.6019   24.654   1.7626 -0.2779293 2.381758 
1 1 1   11   12   50 o   39.776   0.7701   15.858   0.6104   15.824   0.8286   15.898   0.9027   39.733   1.0427   39.818   1.1335 -0.8529663E-01 1.540181 
1 1 1   11   12   51 o   53.630   0.6277   28.776   0.6713   28.258   0.9109   29.392   0.9931   53.106   0.8576   54.154   0.9169 -1.048203 1.255464 
1 1 1   11   12   52 o   14.223   1.6279   2.0346   0.4430   1.5169   0.5825   2.7449   0.6823   11.984   2.5110   16.461   2.0724 -4.477132 3.255779 
1 1 1   11   12   53 o   22.426   1.0309   5.0677   0.4623   5.1399   0.6558   4.9964   0.6520   22.585   1.4518   22.266   1.4640 0.3190784 2.061787 
1 1 1   11   12   54 o   46.180   0.5961   21.325   0.5486   20.591   0.7402   22.218   0.8171   45.307   0.8169   47.053   0.8683 -1.746006 1.192166 
1 1 1   11   12   55 o   6.3063   1.8328   0.1498   0.3711   0.0851   0.5053   0.2255   0.5467   5.9894   2.5087   6.6232   2.6727 -0.6337833 3.665602 
1 1 1   11   12   56 o   15.980   1.0483   2.5555   0.3317   2.1093   0.4428   3.1257   0.5006   14.404   1.5371   17.555   1.4258 -3.150522 2.096561 
1 1 1   11   12   57 o   30.937   0.5201   9.5958   0.3214   9.2549   0.4413   9.9806   0.4689   30.355   0.7270   31.519   0.7439 -1.164412 1.040102 
1 1 1   11   12   58 o   9.7746   1.2776   1.0074   0.2385   0.9575   0.3140   1.0756   0.3667   9.5088   1.7134   10.040   1.8955 -0.5315819 2.555168 
1 1 1   11   12   59 o   19.117   0.5735   3.7256   0.2156   3.9446   0.2855   3.4349   0.3289   19.794   0.7212   18.439   0.8918 1.355759 1.146914 
1 1 1   11   12   60 o   17.772   0.6228   3.2248   0.2151   3.3272   0.2762   3.0668   0.3430   18.161   0.7605   17.384   0.9866 0.7767868 1.245665 
1 1 1   11   12   61 o   19.750   0.4489   3.9442   0.1753   4.0314   0.2326   3.8295   0.2667   20.015   0.5811   19.484   0.6844 0.5311832 0.8978486 
1 1 1   11   12   62 o   6.3531   1.2049   0.4389   0.1577   0.3487   0.2142   0.5457   0.2329   5.6734   1.7304   7.0329   1.6772 -1.359520 2.409837 
1 1 1   11   12   63 o   5.0320   1.2483   0.2472   0.1575   0.1659   0.2129   0.3453   0.2340   4.4516   1.7051   5.6125   1.8236 -1.160871 2.496606 
1 1 1   11   12   64 o   7.0272   0.9915   0.5507   0.1359   0.7170   0.1908   0.3796   0.1935   8.2653   1.1544   5.7890   1.6122 2.476301 1.982911 
1 1 1   11   12   65 o   8.4100   0.7042   0.7443   0.1176   0.7873   0.1602   0.6940   0.1731   8.7024   0.9202   8.1177   1.0663 0.5847168 1.408420 
1 1 1   11   12   66 o   7.4327   0.7398   0.6175   0.1014   0.7174   0.1328   0.4775   0.1572   8.3216   0.7977   6.5439   1.2460 1.777699 1.479526 
1 1 1   11   12   67 o   9.1158   0.4013   0.8489   0.0732   0.8360   0.1036   0.8617   0.1034   9.0452   0.5725   9.1865   0.5626 -0.1413450 0.8026795 
1 1 1   11   12   68 o   3.7792   0.9342   0.1618   0.0934   0.2191   0.1106   0.0196   0.1741   4.3362   1.2227   3.2222   1.4128 1.114001 1.868431 
1 1 1   11   12   69 f   3.2971   0.9517   0.0888   0.1024   0.1390   0.1322   0.0135   0.1619   3.5684   1.3503   3.0257   1.3414 0.5427299 1.903332 
1 1 1   11   12   70 o   8.2197   0.6362   0.7959   0.0904   0.8749   0.1083   0.6145   0.1641   9.1559   0.5915   7.2836   1.1266 1.872326 1.272401 
1 1 1   11   12   71 o   6.2288   0.6911   0.4406   0.0825   0.4572   0.1089   0.4182   0.1263   6.4827   0.8400   5.9749   1.0977 0.5077443 1.382222 
1 1 1   11   12   72 o   8.7783   0.5192   0.8442   0.0862   0.7418   0.1416   0.9045   0.1087   8.2419   0.8590   9.3146   0.5834 -1.072755 1.038390 
1 1 1   11   12   73 o   3.0631   0.8441   0.0893   0.0737   0.0776   0.0964   0.1059   0.1143   2.9063   1.1398   3.2199   1.2454 -0.3135595 1.688198 
1 1 1   11   12   74 o   5.0177   0.6515   0.2835   0.0635   0.3264   0.0896   0.2402   0.0900   5.4896   0.8163   4.5458   1.0155 0.9438128 1.302946 
1 1 1   11   12   75 o   2.6758   0.7593   0.0473   0.0624   0.0961   0.0965   0.0122   0.0818   3.0614   1.1550   2.2902   0.9858 0.7711847 1.518559 
1 1 1   11   12   76 o   2.3779   0.7036   0.0282   0.0559   0.0162   0.0867   0.0368   0.0732   2.3712   1.0178   2.3847   0.9719 -0.1351428E-01 1.407249 
1 1 1   11   12   77 o   2.5923   0.6494   0.0619   0.0445   0.0224   0.0613   0.1056   0.0646   2.1278   0.8815   3.0567   0.9537 -0.9288497 1.298720 
1 1 1   11   13    0 o   79.852   2.6276   64.189   5.9071   64.189   5.9071   64.189   5.9071   79.852   3.7160   79.852   3.7160 0.000000 0.000000 
1 1 1   11   13    1 o  368.532   2.0098  1358.36   14.799  1360.84   21.415  1356.08   20.474  368.853   2.9029  368.211   2.7802 0.6420898 4.019516 
1 1 1   11   13    2 o   94.441   2.3414   89.394   4.4002   91.104   5.9639   87.351   6.5188   95.435   3.1246   93.446   3.4880 1.989822 4.682859 
1 1 1   11   13    3 f  587.688   2.9369  3455.39   34.520  3465.51   48.978  3445.41   48.660  588.543   4.1610  586.834   4.1459 1.708618 5.873893 
1 1 1   11   13    4 o  161.725   1.4733  261.501   4.7589  263.078   6.9226  260.088   6.5529  162.186   2.1341  161.263   2.0317 0.9232635 2.946614 
1 1 1   11   13    5 o  233.984   1.8333  547.572   8.5791  544.937   12.080  550.254   12.186  233.417   2.5876  234.552   2.5977 -1.135727 3.666603 
1 1 1   11   13    6 o  209.835   1.9089  440.404   8.0109  440.914   11.280  439.886   11.378  209.958   2.6863  209.712   2.7129 0.2452850 3.817873 
1 1 1   11   13    7 o  299.742   2.4158  897.661   14.284  905.381   22.154  892.168   18.686  300.835   3.6821  298.649   3.1284 2.186523 4.831635 
1 1 1   11   13    8 o  137.920   1.5364  190.413   4.2209  192.161   5.7326  188.344   6.2379  138.613   2.0678  137.228   2.2728 1.385330 3.072738 
1 1 1   11   13    9 o   41.166   3.6551   16.971   3.0054   18.044   4.2623   15.911   4.2382   42.462   5.0189   39.870   5.3150 2.591461 7.310211 
1 1 1   11   13   10 o  276.311   1.7625  762.422   9.6638  773.168   14.657  754.157   12.854  278.028   2.6358  274.595   2.3405 3.432739 3.524973 
1 1 1   11   13   11 o  251.245   1.8530  631.330   9.3096  634.582   13.293  628.200   13.042  251.879   2.6387  250.610   2.6021 1.268921 3.705912 
1 1 1   11   13   12 o   84.441   2.5744   71.852   4.3163   64.952   6.2822   78.021   5.9405   80.571   3.8986   88.311   3.3634 -7.740524 5.148881 
1 1 1   11   13   13 o  170.618   1.5828  290.293   5.3822  301.119   8.0080  281.374   7.2688  173.510   2.3076  167.727   2.1669 5.782944 3.165512 
1 1 1   11   13   14 o  321.396   2.4284  1031.10   15.131  1023.96   19.141  1043.00   24.706  319.935   2.9914  322.858   3.8261 -2.923248 4.856703 
1 1 1   11   13   15 o  345.352   2.2640  1193.52   15.552  1196.04   20.936  1190.40   23.230  345.768   3.0274  344.935   3.3672 0.8328247 4.528065 
1 1 1   11   13   16 o  427.155   2.5232  1825.51   21.554  1811.34   30.238  1840.15   30.732  425.472   3.5535  428.839   3.5832 -3.367371 5.046448 
1 1 1   11   13   17 o  315.455   1.9700  995.511   12.429  996.191   17.621  994.837   17.534  315.562   2.7920  315.348   2.7801 0.2139587 3.940066 
1 1 1   11   13   18 o  478.889   2.9069  2298.25   27.479  2278.13   42.327  2312.91   36.128  477.038   4.4364  480.740   3.7575 -3.701294 5.813838 
1 1 1   11   13   19 o  273.991   1.6866  750.873   9.2417  742.487   12.974  759.512   13.168  272.438   2.3811  275.544   2.3894 -3.105591 3.373251 
1 1 1   11   13   20 o  116.880   1.6410  136.758   3.8228  135.464   5.6306  137.864   5.2067  116.365   2.4194  117.395   2.2176 -1.030083 3.281967 
1 1 1   11   13   21 o  203.285   1.3346  413.371   5.4262  412.080   7.6690  414.665   7.6786  202.967   1.8892  203.603   1.8857 -0.6357880 2.669261 
1 1 1   11   13   22 o  276.887   1.5488  766.227   8.5579  755.797   11.684  778.299   12.570  274.860   2.1254  278.914   2.2534 -4.054260 3.097606 
1 1 1   11   13   23 o   56.037   1.8929   31.587   2.1098   33.585   2.8984   29.335   3.0769   57.935   2.5014   54.140   2.8416 3.794445 3.785758 
1 1 1   11   13   24 o  141.469   1.1837  200.124   3.3476  202.507   4.8165  197.898   4.6560  142.283   1.6926  140.656   1.6551 1.627502 2.367335 
1 1 1   11   13   25 o   98.850   1.3780   97.642   2.6873   97.069   3.5170   98.447   4.1656   98.505   1.7852   99.194   2.0997 -0.6891708 2.756055 
1 1 1   11   13   26 o  192.678   1.2132  371.384   4.6750  369.508   6.5857  373.289   6.6376  192.187   1.7133  193.168   1.7181 -0.9805756 2.426399 
1 1 1   11   13   27 o  188.372   1.1809  354.636   4.4459  364.010   6.4373  346.087   6.1476  190.749   1.6874  185.995   1.6526 4.753754 2.361866 
1 1 1   11   13   28 o  238.496   1.4342  569.135   6.8402  573.528   9.7532  564.883   9.5958  239.401   2.0370  237.591   2.0194 1.809799 2.868344 
1 1 1   11   13   29 o  127.741   1.0395  163.231   2.6552  162.561   3.7181  163.928   3.7931  127.474   1.4584  128.008   1.4816 -0.5337906 2.078934 
1 1 1   11   13   30 o  144.032   1.1123  207.553   3.1955  207.742   4.6961  207.389   4.3608  144.090   1.6296  143.973   1.5145 0.1165009 2.224655 
1 1 1   11   13   31 o  127.978   0.9288  163.740   2.3707  162.338   3.2279  165.382   3.4932  127.386   1.2670  128.570   1.3585 -1.184586 1.857603 
1 1 1   11   13   32 o  122.609   0.9345  150.316   2.2903  147.777   3.1790  153.056   3.3025  121.534   1.3079  123.685   1.3351 -2.150482 1.868927 
1 1 1   11   13   33 o   76.692   0.9450   58.829   1.4478   58.436   1.9979   59.264   2.1009   76.423   1.3072   76.961   1.3649 -0.5377274 1.889904 
1 1 1   11   13   34 o   45.429   1.2271   20.608   1.1133   19.742   1.5246   21.596   1.6295   44.410   1.7165   46.448   1.7541 -2.037540 2.454213 
1 1 1   11   13   35 o  134.635   0.9003  181.433   2.4224  182.964   3.3700  179.796   3.4845  135.224   1.2461  134.045   1.2998 1.179306 1.800589 
1 1 1   11   13   36 o  113.436   0.7837  128.755   1.7778  129.809   2.5027  127.682   2.5258  113.905   1.0986  112.967   1.1179 0.9379272 1.567376 
1 1 1   11   13   37 o   96.634   0.7425   93.420   1.4340   93.215   1.9908   93.640   2.0674   96.525   1.0312   96.743   1.0685 -0.2180405 1.484955 
1 1 1   11   13   38 o  104.744   0.9459  109.717   1.9779  108.286   2.7086  111.351   2.8950  104.016   1.3020  105.473   1.3724 -1.456429 1.891752 
1 1 1   11   13   39 o   96.442   0.8428   92.844   1.5564   92.254   1.9361   93.922   2.6170   96.021   1.0081   96.863   1.3509 -0.8414841 1.685594 
1 1 1   11   13   40 f  139.121   0.8043  193.697   2.2375  193.292   3.1356  194.117   3.1937  138.973   1.1281  139.268   1.1466 -0.2944794 1.608528 
1 1 1   11   13   41 o  102.095   0.6787  104.238   1.3840  103.120   1.9049  105.489   2.0142  101.517   0.9382  102.673   0.9809 -1.156281 1.357319 
1 1 1   11   13   42 o   22.826   1.1628   5.1148   0.5182   4.7632   0.6554   5.7012   0.8465   21.805   1.5029   23.847   1.7748 -2.041985 2.325667 
1 1 1   11   13   43 o   47.792   0.6684   22.955   0.6332   23.639   0.8481   22.093   0.9517   48.603   0.8725   46.982   1.0128 1.621258 1.336833 
1 1 1   11   13   44 o   53.845   0.6021   29.026   0.6481   29.965   0.9150   28.080   0.9182   54.720   0.8361   52.970   0.8667 1.750397 1.204227 
1 1 1   11   13   45 o   48.036   0.5810   23.138   0.5544   23.506   0.7453   22.683   0.8295   48.466   0.7689   47.606   0.8713 0.8601494 1.161986 
1 1 1   11   13   46 o   60.445   0.5511   36.583   0.6658   37.127   0.9288   36.009   0.9549   60.908   0.7624   59.982   0.7959 0.9262886 1.102193 
1 1 1   11   13   47 o   47.621   0.5094   22.699   0.4840   22.735   0.6622   22.659   0.7092   47.663   0.6946   47.580   0.7453 0.8247757E-01 1.018827 
1 1 1   11   13   48 o   40.171   0.6839   16.047   0.5351   16.671   0.8684   15.664   0.6794   40.790   1.0645   39.553   0.8588 1.237202 1.367727 
1 1 1   11   13   49 o   30.710   1.0125   9.4922   0.6177   9.6570   0.8311   9.2889   0.9234   31.017   1.3398   30.404   1.5185 0.6130810 2.025097 
1 1 1   11   13   50 o   67.531   0.6864   45.665   0.9265   47.262   1.3392   44.198   1.2831   68.662   0.9752   66.400   0.9662 2.262131 1.372782 
1 1 1   11   13   51 o   48.883   0.7565   23.970   0.7385   24.119   1.0753   23.837   1.0159   49.023   1.0968   48.744   1.0421 0.2790298 1.512901 
1 1 1   11   13   52 o   32.084   0.8371   10.375   0.5312   10.556   0.7045   10.136   0.8089   32.423   1.0864   31.746   1.2740 0.6772041 1.674294 
1 1 1   11   13   53 o   26.523   0.8543   7.0741   0.4374   7.0520   0.5504   7.1119   0.7205   26.490   1.0390   26.556   1.3565 -0.6598663E-01 1.708687 
1 1 1   11   13   54 o   41.004   0.6161   16.933   0.5032   17.565   0.6898   16.214   0.7358   41.833   0.8245   40.175   0.9158 1.658085 1.232220 
1 1 1   11   13   55 o   13.823   1.3242   1.9510   0.3656   1.8482   0.5014   2.0676   0.5342   13.437   1.8656   14.210   1.8798 -0.7726517 2.648401 
1 1 1   11   13   56 o   7.5696   1.8112   0.5636   0.3259   0.4752   0.4385   0.6727   0.4871   7.0754   2.4895   8.0639   2.6313 -0.9884992 3.622369 
1 1 1   11   13   57 o   4.6978   1.4440  -0.0933   0.2596  -0.2789   0.3535   0.1238   0.3824   4.0048   1.8552   5.3908   2.2134 -1.386042 2.888015 
1 1 1   11   13   58 o   14.849   0.8137   2.2163   0.2333   2.1485   0.2919   2.3361   0.3881   14.567   1.0020   15.130   1.2825 -0.5632992 1.627483 
1 1 1   11   13   59 o   26.592   0.4816   7.0777   0.2543   6.7952   0.3370   7.4509   0.3874   25.988   0.6484   27.195   0.7122 -1.207762 0.9631429 
1 1 1   11   13   60 o   3.9305   1.2742  -0.1921   0.2273  -0.2279   0.3203  -0.1556   0.3228   3.8274   1.7702   4.0336   1.8331 -0.2062087 2.548344 
1 1 1   11   13   61 o   12.903   0.7126   1.7037   0.1834   1.6623   0.2676   1.7403   0.2518   12.743   1.0501   13.062   0.9637 -0.3192625 1.425245 
1 1 1   11   13   62 o   6.1099   1.2005   0.4131   0.1617   0.2259   0.2300   0.5964   0.2275   4.8857   1.7944   7.3342   1.5953 -2.448514 2.400958 
1 1 1   11   13   63 o   5.0525   1.1571   0.2637   0.1416   0.4027   0.2016   0.1282   0.1991   5.9662   1.6395   4.1388   1.6333 1.827453 2.314228 
1 1 1   11   13   64 o   3.8247   1.0746   0.1015   0.1250   0.0423   0.1788   0.1580   0.1748   3.5104   1.4823   4.1391   1.5563 -0.6286771 2.149277 
1 1 1   11   13   65 o   8.8221   0.5995   0.8104   0.1054   0.8713   0.1480   0.7476   0.1503   9.1753   0.8066   8.4689   0.8871 0.7063932 1.199003 
1 1 1   11   13   66 o   8.5026   0.5186   0.7487   0.0880   0.7033   0.1252   0.7932   0.1238   8.2366   0.7598   8.7685   0.7062 -0.5319214 1.037288 
1 1 1   11   13   67 o   8.6676   0.3010   0.6841   0.0457   0.9302   0.0956   0.6112   0.0520   9.5511   0.5006   7.7841   0.3342 1.767042 0.6019027 
1 1 1   11   13   68 o   4.0040   1.1292   0.1578   0.1324   0.2563   0.2199   0.1019   0.1658   4.4982   1.7302   3.5097   1.4514 0.9885242 2.258383 
1 1 1   11   13   69 o   3.4110   0.9852   0.1051   0.1081   0.0546   0.1517   0.1571   0.1540   3.1139   1.3416   3.7082   1.4432 -0.5943573 1.970483 
1 1 1   11   13   70 o   8.1914   0.5572   0.7215   0.0912   0.7645   0.1322   0.6826   0.1259   8.4256   0.7848   7.9572   0.7913 0.4684281 1.114476 
1 1 1   11   13   71 o   3.8733   0.9179   0.1833   0.0852   0.1421   0.1224   0.2222   0.1188   3.5279   1.3069   4.2187   1.2891 -0.6907392 1.835700 
1 1 1   11   13   72 o   2.6883   0.8128   0.0299   0.0781   0.0046   0.1120   0.0539   0.1089   2.5548   1.1263   2.8218   1.1721 -0.2669907 1.625552 
1 1 1   11   13   73 f   2.6296   0.7889   0.0268   0.0740   0.0691   0.1018  -0.0206   0.1078   2.8770   1.1564   2.3823   1.0733 0.4947243 1.577747 
1 1 1   11   13   74 o   4.6680   0.6535   0.2482   0.0586   0.2389   0.0874   0.2557   0.0790   4.5489   0.9880   4.7871   0.8556 -0.2382517 1.306968 
1 1 1   11   13   75 o   2.7092   0.7158   0.0575   0.0554   0.1216   0.0826   0.0049   0.0748   3.2602   1.0832   2.1583   0.9362 1.101968 1.431681 
1 1 1   11   13   76 o   3.3951   0.6777   0.1298   0.0489   0.1704   0.0725   0.0960   0.0661   3.8476   0.9473   2.9425   0.9694 0.9051249 1.355381 
1 1 1   11   14    0 o   95.853   1.8034   92.083   4.8817   92.083   4.8817   92.083   4.8817   95.853   2.5504   95.853   2.5504 0.000000 0.000000 
1 1 1   11   14    1 o  104.139   1.7604  108.381   3.6640  102.700   5.1086  114.399   5.2579  101.331   2.5207  106.947   2.4582 -5.616478 3.520897 
1 1 1   11   14    2 o  413.376   2.2467  1709.05   18.571  1693.49   25.979  1725.31   26.558  411.453   3.1570  415.298   3.1975 -3.845184 4.493382 
1 1 1   11   14    3 o  331.774   1.8939  1100.86   12.565  1091.42   17.620  1110.63   17.924  330.327   2.6671  333.222   2.6895 -2.894592 3.787720 
1 1 1   11   14    4 f  439.342   2.3658  1930.93   20.788  1926.33   29.346  1935.57   29.451  438.817   3.3438  439.868   3.3477 -1.050903 4.731586 
1 1 1   11   14    5 o  423.614   2.4110  1792.74   20.292  1774.28   27.112  1816.26   30.597  421.147   3.2188  426.082   3.5905 -4.934967 4.822070 
1 1 1   11   14    6 o  334.975   2.1856  1119.78   14.369  1136.21   22.694  1108.79   18.563  337.010   3.3670  332.940   2.7878 4.070099 4.371299 
1 1 1   11   14    7 o  306.261   2.0310  938.517   12.436  951.193   17.432  925.380   17.746  308.369   2.8265  304.154   2.9172 4.215881 4.061959 
1 1 1   11   14    8 o  343.699   2.1324  1181.68   14.656  1183.04   20.886  1180.35   20.572  343.894   3.0367  343.504   2.9945 0.3898010 4.264784 
1 1 1   11   14    9 o  302.049   1.9489  912.084   11.762  924.232   17.054  901.062   16.244  303.965   2.8052  300.134   2.7060 3.831055 3.897705 
1 1 1   11   14   10 o  103.806   2.0120  107.604   4.1655  105.411   5.6568  110.202   6.1566  102.654   2.7553  104.958   2.9329 -2.304726 4.024099 
1 1 1   11   14   11 o  248.024   2.0236  613.293   9.9825  634.421   15.033  596.630   13.351  251.828   2.9849  244.220   2.7333 7.607819 4.047288 
1 1 1   11   14   12 o  478.541   2.7968  2291.65   26.768  2297.68   37.948  2285.67   37.763  479.168   3.9598  477.915   3.9508 1.252930 5.593640 
1 1 1   11   14   13 o  326.924   2.2872  1066.91   14.586  1058.46   18.636  1080.26   23.437  325.275   2.8646  328.572   3.5664 -3.296570 4.574419 
1 1 1   11   14   14 o  296.974   1.8600  882.644   11.040  894.352   15.390  870.232   15.846  299.006   2.5735  294.942   2.6862 4.064056 3.720040 
1 1 1   11   14   15 o  159.763   1.5038  255.315   4.8002  255.089   6.9455  255.521   6.6417  159.694   2.1746  159.831   2.0777 -0.1368408 3.007655 
1 1 1   11   14   16 o  269.157   1.6000  724.676   8.6131  725.530   12.190  723.825   12.172  269.315   2.2631  268.998   2.2624 0.3166809 3.200020 
1 1 1   11   14   17 o  223.389   1.5753  498.923   7.0350  490.408   9.7775  508.063   10.130  221.415   2.2080  225.364   2.2475 -3.948898 3.150589 
1 1 1   11   14   18 o  205.571   1.5128  423.206   6.1931  417.573   9.1607  427.947   8.4048  204.306   2.2419  206.836   2.0318 -2.529694 3.025586 
1 1 1   11   14   19 o  110.346   1.4004  121.450   3.0661  119.084   4.0692  124.557   4.6635  109.109   1.8648  111.584   2.0897 -2.474739 2.800754 
1 1 1   11   14   20 o   98.479   1.7784   97.318   3.4884   93.494   5.1107  100.653   4.7733   96.660   2.6436  100.299   2.3796 -3.638771 3.556845 
1 1 1   11   14   21 o  187.482   1.2663  351.607   4.7480  352.091   6.7304  351.128   6.6990  187.610   1.7937  187.354   1.7878 0.2566071 2.532523 
1 1 1   11   14   22 o  126.941   1.2025  161.264   3.0508  159.018   4.3803  163.379   4.2515  126.082   1.7371  127.800   1.6633 -1.718697 2.405034 
1 1 1   11   14   23 o  116.290   1.2087  134.969   2.7915  132.730   3.7188  137.859   4.2249  115.190   1.6142  117.390   1.7995 -2.199837 2.417405 
1 1 1   11   14   24 o  156.432   1.1797  245.256   3.6451  241.878   5.5938  247.749   4.8055  155.490   1.7988  157.375   1.5268 -1.885254 2.359353 
1 1 1   11   14   25 o  219.548   1.2765  482.310   5.6024  484.104   7.8082  480.406   8.0430  219.971   1.7748  219.125   1.8352 0.8455505 2.553068 
1 1 1   11   14   26 f  131.873   1.1845  173.985   3.1241  172.531   4.4125  175.448   4.4238  131.320   1.6801  132.426   1.6703 -1.105927 2.369077 
1 1 1   11   14   27 f  211.377   1.2581  447.060   5.3183  447.547   7.5487  446.579   7.4941  211.491   1.7846  211.263   1.7736 0.2281647 2.516104 
1 1 1   11   14   28 o   26.715   2.5097   7.2007   1.3270   5.9923   1.8716   8.4222   1.8818   24.441   3.8287   28.989   3.2457 -4.547523 5.019360 
1 1 1   11   14   29 o  148.017   1.0170  219.143   3.0101  215.602   4.2139  222.831   4.3014  146.797   1.4353  149.237   1.4411 -2.440430 2.033928 
1 1 1   11   14   30 o  156.170   1.0238  243.808   3.1953  249.350   4.6294  238.766   4.4159  157.862   1.4663  154.477   1.4293 3.384232 2.047644 
1 1 1   11   14   31 o   50.370   1.2923   25.525   1.2951   23.541   1.8790   27.321   1.7877   48.492   1.9374   52.247   1.7108 -3.754761 2.584632 
1 1 1   11   14   32 o   79.519   1.1340   63.455   1.7399   62.635   2.8568   63.939   2.1937   79.101   1.8058   79.937   1.3721 -0.8364944 2.267967 
1 1 1   11   14   33 o  196.478   1.1910  386.425   4.6800  386.531   6.6351  386.320   6.6020  196.504   1.6883  196.452   1.6803 0.5256653E-01 2.381969 
1 1 1   11   14   34 o   60.155   1.0017   36.204   1.1924   36.142   1.5752   36.289   1.8249   60.097   1.3105   60.212   1.5154 -0.1152000 2.003495 
1 1 1   11   14   35 o   20.212   2.5139   4.1881   0.9905   4.5760   1.3944   3.7931   1.4071   21.342   3.2669   19.083   3.8218 2.259169 5.027823 
1 1 1   11   14   36 o  138.367   0.9358  191.504   2.5879  188.819   3.5856  194.424   3.7389  137.357   1.3052  139.377   1.3413 -2.020538 1.871529 
1 1 1   11   14   37 f  102.309   0.9386  104.993   1.9013  103.137   2.8878  106.413   2.5260  101.502   1.4225  103.116   1.2248 -1.613739 1.877166 
1 1 1   11   14   38 o   74.512   0.7296   55.587   1.0829   55.913   1.4693   55.199   1.6024   74.753   0.9827   74.270   1.0788 0.4830780 1.459294 
1 1 1   11   14   39 o  136.916   0.8385  187.624   2.2958  187.290   3.2150  187.972   3.2793  136.793   1.1751  137.039   1.1965 -0.2465973 1.677062 
1 1 1   11   14   40 o   78.101   0.6765   60.940   1.0518   60.051   1.4161   62.034   1.5708   77.469   0.9140   78.733   0.9975 -1.264458 1.352935 
1 1 1   11   14   41 o   35.970   0.8913   13.077   0.6290   13.651   0.8243   12.277   0.9732   36.929   1.1160   35.011   1.3899 1.918213 1.782530 
1 1 1   11   14   42 o   55.771   0.6514   31.065   0.7199   30.677   0.9524   31.582   1.0995   55.368   0.8601   56.173   0.9786 -0.8052063 1.302888 
1 1 1   11   14   43 f   69.280   0.6239   47.948   0.8566   47.392   1.1342   48.687   1.3068   68.817   0.8241   69.744   0.9369 -0.9271240 1.247734 
1 1 1   11   14   44 o   59.181   0.5933   35.122   0.6995   35.914   0.9542   34.202   1.0285   59.906   0.7964   58.456   0.8797 1.450600 1.186657 
1 1 1   11   14   45 o   26.866   0.8612   7.2506   0.4530   7.3236   0.5852   7.1416   0.7153   27.041   1.0821   26.692   1.3400 0.3493061 1.722395 
1 1 1   11   14   46 o   31.186   0.6788   9.7360   0.4135   9.7223   0.5305   9.7573   0.6601   31.163   0.8511   31.209   1.0576 -0.4622841E-01 1.357527 
1 1 1   11   14   47 f   51.488   0.5205   26.366   0.5320   25.227   0.7045   27.877   0.8117   50.204   0.7016   52.771   0.7690 -2.566669 1.041002 
1 1 1   11   14   48 o   26.302   0.6591   6.9791   0.3371   7.1481   0.4321   6.7162   0.5389   26.717   0.8087   25.886   1.0409 0.8314171 1.318144 
1 1 1   11   14   49 f   6.2902   1.7070   0.2600   0.2964   0.1950   0.3823   0.3580   0.4695   5.7589   2.2664   6.8216   2.5532 -1.062721 3.414001 
1 1 1   11   14   50 o   44.642   0.7945   19.955   0.7033   20.374   1.0718   19.638   0.9319   45.043   1.1898   44.241   1.0532 0.8016167 1.588973 
1 1 1   11   14   51 o   17.202   1.4901   3.0901   0.4937   3.4024   0.6399   2.6307   0.7761   18.348   1.7437   16.056   2.4170 2.291943 2.980273 
1 1 1   11   14   52 o   61.979   0.7109   38.462   0.8626   37.973   1.1085   39.213   1.3735   61.509   0.9011   62.448   1.0997 -0.9393654 1.421764 
1 1 1   11   14   53 o   10.570   1.8815   1.2835   0.4452   1.8147   0.5603   0.3735   0.7333   13.315   2.1039   7.8246   3.1200 5.490120 3.763042 
1 1 1   11   14   54 o   35.720   0.6039   12.838   0.4258   12.926   0.5599   12.716   0.6558   35.880   0.7802   35.560   0.9221 0.3209763 1.207868 
1 1 1   11   14   55 o   12.832   1.5092   1.7302   0.3790   1.8051   0.5342   1.6544   0.5377   13.221   2.0203   12.442   2.2426 0.7790680 3.018425 
1 1 1   11   14   56 o   7.9730   1.6486   0.6668   0.3157   0.1663   0.4726   1.0699   0.4242   6.0071   2.4625   9.9388   2.1928 -3.931679 3.297270 
1 1 1   11   14   57 o   18.007   0.8114   3.2839   0.2803   3.3308   0.4692   3.2579   0.3494   18.068   1.2984   17.947   0.9735 0.1202431 1.622815 
1 1 1   11   14   58 o   3.8511   1.2288  -0.1342   0.2009  -0.1696   0.2697  -0.0901   0.3010   3.6105   1.6514   4.0917   1.8199 -0.4812648 2.457513 
1 1 1   11   14   59 o   9.0813   0.9912   0.8469   0.1793   0.7587   0.2431   0.9522   0.2657   8.5622   1.4194   9.6004   1.3838 -1.038254 1.982363 
1 1 1   11   14   60 o   27.393   0.3448   7.5338   0.1888   7.2000   0.2628   7.8895   0.2714   26.766   0.4910   28.021   0.4842 -1.254131 0.6895952 
1 1 1   11   14   61 o   15.601   0.4706   2.4546   0.1466   2.2764   0.2009   2.6574   0.2143   14.997   0.6699   16.206   0.6613 -1.209057 0.9412748 
1 1 1   11   14   62 o   4.3919   1.1492   0.1759   0.1351   0.1340   0.1908   0.2181   0.1913   4.1295   1.6066   4.6542   1.6436 -0.5247765 2.298330 
1 1 1   11   14   63 o   3.9656   1.0762   0.1329   0.1201   0.1066   0.1726   0.1576   0.1674   3.8207   1.5167   4.1105   1.5272 -0.2897222 2.152391 
1 1 1   11   14   64 o   3.6166   0.9666   0.0677   0.1085   0.2287   0.1561  -0.0831   0.1510   4.5430   1.4893   2.6903   1.2327 1.852723 1.933246 
1 1 1   11   14   65 o   7.8362   0.5605   0.6423   0.0871   0.6913   0.1191   0.5859   0.1277   8.1831   0.7276   7.4893   0.8528 0.6937909 1.121010 
1 1 1   11   14   66 o   14.645   0.4239   2.2008   0.1241   2.1823   0.1734   2.2202   0.1777   14.585   0.5945   14.705   0.6043 -0.1198893 0.8477525 
1 1 1   11   14   67 o   12.096   0.4569   1.5245   0.1103   1.5673   0.1522   1.4772   0.1600   12.295   0.6190   11.898   0.6722 0.3965168 0.9138150 
1 1 1   11   14   68 o   2.4147   0.8043  -0.0969   0.0995  -0.1222   0.1344  -0.0663   0.1478   2.2583   1.0775   2.5712   1.1944 -0.3129110 1.608613 
1 1 1   11   14   69 o   6.2737   0.6772   0.4381   0.0847   0.4311   0.1153   0.4463   0.1249   6.2420   0.9236   6.3054   0.9908 -0.6341124E-01 1.354470 
1 1 1   11   14   70 o   3.7674   0.8619   0.1696   0.0776   0.2288   0.1079   0.1059   0.1119   4.3256   1.2035   3.2092   1.2341 1.116366 1.723732 
1 1 1   11   14   71 o   3.2701   0.8525   0.1116   0.0789   0.1713   0.1038   0.0300   0.1213   3.7672   1.2139   2.7731   1.1974 0.9941127 1.705060 
1 1 1   11   14   72 o   6.1018   0.4889   0.3961   0.0593   0.4340   0.0831   0.3566   0.0847   6.4224   0.6472   5.7812   0.7328 0.6412134 0.9777282 
1 1 1   11   14   73 o   5.4513   0.4973   0.3147   0.0541   0.2988   0.0743   0.3326   0.0791   5.3065   0.7003   5.5960   0.7063 -0.2895141 0.9946217 
1 1 1   11   14   74 o   6.8699   0.3325   0.4857   0.0455   0.4938   0.0618   0.4761   0.0672   6.9421   0.4453   6.7977   0.4940 0.1444244 0.6650878 
1 1 1   11   14   75 o   4.4622   0.4837   0.2107   0.0432   0.2114   0.0605   0.2101   0.0616   4.4721   0.6761   4.4524   0.6919 0.1967525E-01 0.9673523 
1 1 1   11   15    0 o  578.600   3.1670  3349.79   51.822  3349.79   51.822  3349.79   51.822  578.600   4.4788  578.600   4.4788 0.000000 0.000000 
1 1 1   11   15    1 o  277.302   2.0204  769.299   11.185  768.021   16.312  770.433   15.366  277.081   2.9435  277.522   2.7685 -0.4405823 4.040882 
1 1 1   11   15    2 o  470.912   2.7687  2218.99   26.076  2208.08   36.805  2229.99   36.950  469.749   3.9176  472.074   3.9136 -2.325562 5.537448 
1 1 1   11   15    3 o  531.632   3.1796  2828.55   33.760  2824.45   46.513  2833.11   49.077  531.237   4.3778  532.027   4.6123 -0.7897339 6.359109 
1 1 1   11   15    4 o  476.690   3.7202  2270.59   33.971  2290.70   57.029  2259.52   42.294  478.241   5.9623  475.139   4.4507 3.102203 7.440313 
1 1 1   11   15    5 o  413.429   2.9906  1698.22   23.765  1754.98   39.818  1666.81   29.620  418.714   4.7548  408.145   3.6286 10.56824 5.981165 
1 1 1   11   15    6 o  413.936   3.0046  1713.39   24.136  1720.87   39.241  1708.84   30.611  414.622   4.7321  413.251   3.7037 1.370575 6.009163 
1 1 1   11   15    7 o  266.582   1.9297  710.929   10.288  709.207   14.634  712.611   14.465  266.262   2.7480  266.902   2.7099 -0.6396179 3.859426 
1 1 1   11   15    8 o  146.166   1.9083  213.727   5.5624  213.790   7.5839  213.653   8.1831  146.192   2.5938  146.141   2.7997 0.5082703E-01 3.816597 
1 1 1   11   15    9 o   87.512   2.5275   75.311   4.3104   82.350   7.0570   71.123   5.4438   90.712   3.8898   84.312   3.2284 6.400200 5.054962 
1 1 1   11   15   10 o  307.789   2.0896  947.768   12.863  945.972   18.145  949.583   18.238  307.496   2.9504  308.082   2.9599 -0.5857544 4.179213 
1 1 1   11   15   11 o  467.411   2.7389  2186.54   25.604  2186.39   36.236  2186.68   36.182  467.395   3.8764  467.427   3.8704 -0.3164673E-01 5.477797 
1 1 1   11   15   12 o  370.083   2.1879  1370.83   16.186  1386.79   22.618  1354.09   23.173  372.295   3.0377  367.872   3.1496 4.423370 4.375818 
1 1 1   11   15   13 o  232.280   1.5991  539.741   7.4191  540.222   10.238  539.208   10.766  232.391   2.2028  232.169   2.3187 0.2220306 3.198181 
1 1 1   11   15   14 o  207.272   1.5866  429.523   6.5628  433.436   9.6228  426.121   8.9736  208.152   2.3115  206.392   2.1739 1.759644 3.173147 
1 1 1   11   15   15 o  245.742   1.5818  604.074   7.7736  599.816   10.912  608.463   11.077  244.863   2.2281  246.621   2.2458 -1.757904 3.163555 
1 1 1   11   15   16 o  226.238   1.6490  511.955   7.4588  507.386   10.400  516.795   10.704  225.199   2.3090  227.276   2.3548 -2.076492 3.297933 
1 1 1   11   15   17 o  104.725   1.4838  110.048   3.0743  112.070   4.0804  107.394   4.6757  105.844   1.9276  103.606   2.2565 2.238274 2.967676 
1 1 1   11   15   18 o  260.548   1.5574  678.888   8.1137  659.178   11.350  699.485   11.603  256.682   2.2110  264.414   2.1941 -7.732269 3.114865 
1 1 1   11   15   19 o  125.425   1.2303  157.218   3.0818  154.791   4.2322  159.958   4.4963  124.396   1.7011  126.454   1.7779 -2.057480 2.460582 
1 1 1   11   15   20 f  156.123   1.1913  243.702   3.7183  239.641   5.1742  248.038   5.3471  154.779   1.6715  157.466   1.6979 -2.687347 2.382556 
1 1 1   11   15   21 o  168.274   1.2201  283.384   4.1044  289.636   5.7678  276.970   5.8419  170.156   1.6948  166.392   1.7555 3.764374 2.440109 
1 1 1   11   15   22 o  209.048   1.3207  437.224   5.5166  437.193   7.6394  437.257   7.9748  209.042   1.8272  209.053   1.9074 -0.1068115E-01 2.641365 
1 1 1   11   15   23 o   55.116   1.5790   30.397   1.7390   28.711   2.4393   32.140   2.4799   53.561   2.2772   56.671   2.1880 -3.110184 3.157941 
1 1 1   11   15   24 o  159.391   1.0879  254.162   3.4678  256.430   4.9013  251.889   4.9070  160.103   1.5307  158.678   1.5462 1.424545 2.175730 
1 1 1   11   15   25 o   82.411   1.0686   67.944   1.7613   67.602   2.4857   68.289   2.4960   82.203   1.5119   82.620   1.5105 -0.4168930 2.137208 
1 1 1   11   15   26 o   81.471   1.0689   66.351   1.7406   64.870   2.4106   67.963   2.5158   80.523   1.4969   82.419   1.5262 -1.896278 2.137744 
1 1 1   11   15   27 o   73.067   1.1139   53.550   1.6196   54.850   2.1988   52.008   2.3947   74.041   1.4848   72.093   1.6609 1.947968 2.227814 
1 1 1   11   15   28 o   90.468   0.9678   81.898   1.7506   82.519   2.4548   81.255   2.4973   90.818   1.3515   90.118   1.3856 0.6993790 1.935555 
1 1 1   11   15   29 o  111.689   1.1054  124.823   2.4669  125.042   3.5665  124.622   3.4158  111.781   1.5953  111.596   1.5304 0.1846466 2.210721 
1 1 1   11   15   30 o  110.607   0.8985  122.391   1.9875  124.935   2.8240  119.893   2.7977  111.746   1.2636  109.468   1.2779 2.278778 1.797097 
1 1 1   11   15   31 o   88.255   0.9043   77.952   1.5958   76.629   2.2692   79.246   2.2448   87.513   1.2965   88.996   1.2611 -1.483398 1.808692 
1 1 1   11   15   32 o  220.524   1.2279  486.856   5.4157  489.092   7.6852  484.651   7.6330  221.027   1.7385  220.021   1.7346 1.005386 2.455878 
1 1 1   11   15   33 o   67.041   0.9580   44.996   1.2821   45.259   1.7635   44.701   1.8674   67.250   1.3111   66.832   1.3971 0.4187775 1.915944 
1 1 1   11   15   34 o  136.399   0.8874  186.176   2.4206  185.889   3.4062  186.468   3.4405  136.293   1.2496  136.504   1.2602 -0.2113800 1.774730 
1 1 1   11   15   35 o  120.852   0.9217  146.195   2.2199  145.936   3.2801  146.413   3.0153  120.749   1.3582  120.955   1.2464 -0.2060852 1.843494 
1 1 1   11   15   36 o   55.068   0.9416   30.419   1.0168   30.685   1.3176   30.028   1.5990   55.372   1.1898   54.765   1.4598 0.6068230 1.883268 
1 1 1   11   15   37 o   59.625   0.8222   35.380   0.9712   34.195   1.2788   36.994   1.4929   58.455   1.0938   60.795   1.2278 -2.339287 1.644374 
1 1 1   11   15   38 o   55.354   0.8575   30.563   0.9459   29.498   1.2751   31.867   1.4104   54.287   1.1744   56.421   1.2499 -2.133949 1.715088 
1 1 1   11   15   39 o   75.605   0.7952   57.138   1.1833   56.786   1.5398   57.647   1.8491   75.327   1.0221   75.883   1.2184 -0.5565414 1.590343 
1 1 1   11   15   40 o   26.759   1.3614   7.2974   0.7161   8.0396   0.9618   6.3744   1.0726   28.320   1.6982   25.199   2.1283 3.120497 2.722759 
1 1 1   11   15   41 o   45.364   0.7426   20.627   0.6662   20.778   0.8806   20.424   1.0187   45.563   0.9664   45.165   1.1278 0.3980522 1.485147 
1 1 1   11   15   42 o   9.5994   2.2326   0.8135   0.5010   0.5027   0.6501   1.2678   0.7861   8.0791   3.0084   11.120   3.2997 -3.040555 4.465208 
1 1 1   11   15   43 o  102.665   0.6392  105.509   1.3124  105.841   1.8429  105.168   1.8693  102.830   0.8961  102.500   0.9119 0.3293228 1.278469 
1 1 1   11   15   44 o   12.394   1.8633   1.6187   0.4485   1.7817   0.5841   1.3845   0.7002   13.304   2.1952   11.485   3.0114 1.818967 3.726573 
1 1 1   11   15   45 o   37.740   0.7448   14.214   0.5599   14.847   0.8373   13.702   0.7529   38.495   1.0876   36.986   1.0179 1.509361 1.489571 
1 1 1   11   15   46 o   43.665   0.5598   18.892   0.4795   18.137   0.6151   20.064   0.7656   42.567   0.7224   44.763   0.8552 -2.195797 1.119511 
1 1 1   11   15   47 o   45.596   0.6474   20.846   0.5816   20.722   0.9023   20.935   0.7606   45.473   0.9921   45.720   0.8318 -0.2476616 1.294715 
1 1 1   11   15   48 o   9.0119   1.7702   0.8670   0.3305   0.9775   0.4222   0.6923   0.5311   9.6347   2.2329   8.3892   2.7474 1.245528 3.540306 
1 1 1   11   15   49 o   11.788   1.3302   1.3912   0.3103   1.3181   0.4063   1.4935   0.4809   11.427   1.7777   12.150   1.9791 -0.7231083 2.660321 
1 1 1   11   15   50 o   42.677   0.5357   18.519   0.4013   18.821   0.4686   17.688   0.7770   43.361   0.5404   41.994   0.9251 1.366585 1.071350 
1 1 1   11   15   51 o   26.087   0.3478   6.9546   0.1660   7.1786   0.1999   6.4566   0.2981   26.784   0.3732   25.390   0.5871 1.394447 0.6956443 
1 1 1   11   15   52 o   33.142   0.7394   11.048   0.4813   11.051   0.6244   11.045   0.7555   33.164   0.9413   33.119   1.1406 0.4475784E-01 1.478899 
1 1 1   11   15   53 o   17.857   1.0641   3.2232   0.3792   3.0377   0.5159   3.4412   0.5592   17.302   1.4909   18.411   1.5188 -1.108288 2.128248 
1 1 1   11   15   54 o   9.0658   1.8000   0.8932   0.3428   1.0300   0.4742   0.7435   0.4961   9.7354   2.4386   8.3963   2.6482 1.339086 3.599942 
1 1 1   11   15   55 o   16.585   0.8422   2.7759   0.2784   2.6582   0.3757   2.9192   0.4146   16.202   1.1595   16.968   1.2219 -0.7651577 1.684476 
1 1 1   11   15   56 o   34.869   0.4488   12.221   0.3129   12.535   0.4412   11.903   0.4438   35.323   0.6246   34.416   0.6447 0.9072304 0.8976520 
1 1 1   11   15   57 o   6.6819   1.5385   0.4702   0.2374   0.3991   0.3560   0.5272   0.3186   6.3762   2.2430   6.9876   2.1063 -0.6113544 3.076951 
1 1 1   11   15   58 o   14.955   0.6070   2.2634   0.1807   2.2541   0.2437   2.2748   0.2693   14.930   0.8163   14.981   0.8987 -0.5084515E-01 1.214061 
1 1 1   11   15   59 o   7.9177   1.0667   0.6749   0.1640   0.7590   0.2247   0.5789   0.2400   8.5650   1.3120   7.2705   1.6824 1.294428 2.133476 
1 1 1   11   15   60 o   5.0621   1.2409   0.2447   0.1581   0.3663   0.2300   0.1359   0.2176   5.7823   1.7993   4.3419   1.7095 1.440355 2.481897 
1 1 1   11   15   61 o   8.9255   0.7704   0.8302   0.1365   0.9534   0.1942   0.7101   0.1918   9.6048   1.0111   8.2462   1.1627 1.358618 1.540824 
1 1 1   11   15   62 o   15.181   0.3494   2.3108   0.1049   2.4333   0.1627   2.2237   0.1372   15.513   0.5244   14.848   0.4620 0.6647043 0.6988963 
1 1 1   11   15   63 o   4.6457   1.0547   0.2408   0.1112   0.2285   0.1608   0.2521   0.1539   4.5571   1.5118   4.7344   1.4712 -0.1773553 2.109446 
1 1 1   11   15   64 o   12.371   0.2897   1.5447   0.0715   1.5331   0.0975   1.5582   0.1051   12.325   0.3956   12.417   0.4232 -0.9224796E-01 0.5793677 
1 1 1   11   15   65 o   8.0721   0.4482   0.6602   0.0708   0.8749   0.1068   0.4915   0.0946   9.2463   0.5773   6.8979   0.6859 2.348379 0.8964705 
1 1 1   11   15   66 o   4.8921   0.6877   0.2577   0.0657   0.3641   0.1003   0.1776   0.0870   5.8419   0.8588   3.9423   1.0744 1.899555 1.375453 
1 1 1   11   15   67 o   10.948   0.3637   1.3167   0.0441   1.3350   0.0463   1.1373   0.1450   11.527   0.2010   10.369   0.6992 1.157342 0.7274740 
1 1 1   11   15   68 o   2.6472   0.8413  -0.0138   0.0933  -0.0286   0.1288   0.0025   0.1352   2.5498   1.1586   2.7445   1.2203 -0.1947162 1.682684 
1 1 1   11   15   69 o   5.1137   0.8261   0.3126   0.0828   0.3676   0.1216   0.2651   0.1130   5.5685   1.1315   4.6590   1.2040 0.9095283 1.652248 
1 1 1   11   15   70 o   2.5997   0.7912   0.0232   0.0745   0.0153   0.1044   0.0315   0.1063   2.5422   1.1043   2.6572   1.1334 -0.1150074 1.582398 
1 1 1   11   15   71 o   7.2530   0.4756   0.5636   0.0678   0.6367   0.0927   0.4793   0.0996   7.8095   0.5935   6.6964   0.7433 1.113039 0.9512298 
1 1 1   11   15   72 o   2.8063   0.7614   0.0737   0.0601   0.0608   0.0844   0.0870   0.0855   2.6864   1.0625   2.9262   1.0908 -0.2398951 1.522738 
1 1 1   11   15   73 o   1.9586   0.6318  -0.0463   0.0567   0.0044   0.0793  -0.0996   0.0812   2.2091   0.9610   1.7080   0.8203 0.5011387 1.263522 
1 1 1   11   15   74 o   2.2314   0.6661   0.0190   0.0510   0.0242   0.0744   0.0144   0.0700   2.2951   0.9619   2.1677   0.9218 0.1273539 1.332282 
1 1 1   11   15   75 o   3.4472   0.5923   0.1320   0.0421   0.1929   0.0617   0.0790   0.0576   4.1882   0.7649   2.7062   0.9045 1.482018 1.184610 
1 1 1   11   16    0 o   63.418   3.3183   40.899   5.8871   40.899   5.8871   40.899   5.8871   63.418   4.6927   63.418   4.6927 0.000000 0.000000 
1 1 1   11   16    1 o  507.992   3.6726  2581.25   36.735  2601.55   57.314  2567.10   47.857  509.621   5.6232  506.362   4.7256 3.258850 7.345169 
1 1 1   11   16    2 o  387.020   3.4497  1507.55   24.476  1519.44   29.318  1480.22   44.461  389.651   3.7621  384.389   5.7834 5.262024 6.899328 
1 1 1   11   16    3 o  176.843   1.7539  312.770   6.1975  311.276   8.5706  314.407   8.9723  176.402   2.4293  177.284   2.5305 -0.8823242 3.507828 
1 1 1   11   16    4 o  148.773   1.6792  220.173   4.9678  210.656   6.6225  232.419   7.5125  145.119   2.2818  152.427   2.4643 -7.308258 3.358452 
1 1 1   11   16    5 o  291.784   2.0248  852.594   11.762  843.016   17.440  860.584   15.929  290.272   3.0040  293.295   2.7156 -3.022919 4.049526 
1 1 1   11   16    6 f  345.952   2.4452  1199.76   16.789  1215.26   22.481  1180.22   25.246  348.498   3.2254  343.406   3.6758 5.092255 4.890303 
1 1 1   11   16    7 f  163.468   1.4496  267.264   4.7382  266.243   6.6222  268.335   6.7824  163.149   2.0295  163.788   2.0705 -0.6386719 2.899278 
1 1 1   11   16    8 o   82.388   1.8958   67.950   3.1106   67.461   4.6083   68.358   4.2159   82.114   2.8060   82.662   2.5501 -0.5478058 3.791655 
1 1 1   11   16    9 o  166.446   1.6643  278.492   5.4336  284.322   7.0675  270.066   8.4971  168.593   2.0960  164.298   2.5859 4.294083 3.328684 
1 1 1   11   16   10 o  201.426   1.3913  405.866   5.6044  407.896   7.8864  403.796   7.9659  201.936   1.9527  200.917   1.9824 1.018402 2.782604 
1 1 1   11   16   11 o  125.088   1.6965  156.553   4.2439  153.919   5.9987  159.192   6.0048  124.035   2.4182  126.142   2.3802 -2.107643 3.393032 
1 1 1   11   16   12 o  133.160   1.5014  177.056   3.9666  174.856   5.2702  179.931   6.0243  132.210   1.9931  134.109   2.2460 -1.898483 3.002880 
1 1 1   11   16   13 f  115.582   1.3378  133.300   3.0835  129.487   4.1799  137.852   4.5671  113.774   1.8369  117.390   1.9453 -3.615372 2.675534 
1 1 1   11   16   14 o  258.052   1.5277  665.840   7.8794  656.345   10.921  676.150   11.380  256.135   2.1318  259.968   2.1887 -3.832550 3.055334 
1 1 1   11   16   15 o  107.974   1.3091  116.386   2.8195  113.550   3.8309  119.739   4.1648  106.543   1.7978  109.405   1.9034 -2.862778 2.618229 
1 1 1   11   16   16 o  116.315   1.2984  135.661   2.9931  137.833   3.9912  132.869   4.5247  117.384   1.7001  115.245   1.9631 2.138771 2.596888 
1 1 1   11   16   17 o  193.227   1.6091  373.698   6.2156  369.110   8.8915  378.082   8.6923  192.064   2.3147  194.389   2.2358 -2.324265 3.218188 
1 1 1   11   16   18 o   85.895   1.3946   73.257   2.3800   69.280   3.1568   78.494   3.6227   83.216   1.8967   88.574   2.0450 -5.358070 2.789207 
1 1 1   11   16   19 o   44.554   2.0484   19.907   1.8214   20.506   2.5184   19.250   2.6373   45.260   2.7821   43.847   3.0074 1.412376 4.096887 
1 1 1   11   16   20 o   66.550   1.4410   44.221   1.9130   43.075   2.5992   45.576   2.8256   65.613   1.9807   67.488   2.0935 -1.874924 2.881958 
1 1 1   11   16   21 o  225.895   1.5548  510.345   7.0200  501.805   9.7235  519.641   10.145  223.925   2.1711  227.866   2.2262 -3.940292 3.109624 
1 1 1   11   16   22 o  111.025   1.4483  123.240   3.1147  122.893   3.9386  123.818   5.0887  110.827   1.7769  111.223   2.2876 -0.3961334 2.896666 
1 1 1   11   16   23 o  102.679   1.3567  106.008   2.7659  110.375   3.7413  100.744   4.1075  105.028   1.7811  100.331   2.0470 4.696327 2.713355 
1 1 1   11   16   24 o  138.386   0.9917  191.578   2.7446  192.267   3.9151  190.912   3.8485  138.630   1.4121  138.142   1.3930 0.4884949 1.983500 
1 1 1   11   16   25 o   58.435   1.2104   34.169   1.4144   33.351   1.9915   35.001   2.0090   57.730   1.7249   59.140   1.6985 -1.410774 2.420782 
1 1 1   11   16   26 o   44.002   1.4377   19.390   1.2646   19.683   1.7716   19.085   1.8059   44.342   1.9976   43.661   2.0681 0.6813583 2.875316 
1 1 1   11   16   27 o   93.445   0.9766   87.372   1.8252   86.925   2.5882   87.813   2.5743   93.208   1.3884   93.683   1.3739 -0.4754868 1.953294 
1 1 1   11   16   28 o  166.923   1.0044  278.763   3.3526  280.885   4.7998  276.741   4.6847  167.543   1.4324  166.304   1.4085 1.238586 2.008891 
1 1 1   11   16   29 f  134.903   0.9047  182.066   2.4406  183.119   3.4907  181.060   3.4135  135.284   1.2901  134.522   1.2688 0.7614136 1.809482 
1 1 1   11   16   30 o  235.234   1.2465  553.956   5.8639  556.704   8.3526  551.285   8.2342  235.808   1.7711  234.660   1.7545 1.147903 2.492961 
1 1 1   11   16   31 f   72.358   0.8641   52.379   1.2503   52.953   1.7858   51.827   1.7512   72.746   1.2274   71.969   1.2167 0.7770767 1.728225 
1 1 1   11   16   32 o   27.678   1.6583   7.6793   0.9157   6.9697   1.2800   8.4229   1.3104   26.366   2.4274   28.990   2.2601 -2.623590 3.316655 
1 1 1   11   16   33 o   98.054   0.8378   96.212   1.6377   96.187   2.4156   96.234   2.2279   98.040   1.2319   98.069   1.1359 -0.2899933E-01 1.675665 
1 1 1   11   16   34 o  130.046   0.8228  169.102   2.1391  164.863   2.9693  173.677   3.0841  128.354   1.1567  131.739   1.1706 -3.385254 1.645639 
1 1 1   11   16   35 o  122.206   0.7883  149.403   1.9263  151.422   2.7636  147.495   2.6864  123.008   1.1233  121.404   1.1064 1.603989 1.576693 
1 1 1   11   16   36 o   17.961   2.1668   3.3260   0.7526   2.8061   1.0716   3.8322   1.0574   16.392   3.3840   19.530   2.7070 -3.138514 4.333528 
1 1 1   11   16   37 o  114.152   0.7797  130.418   1.7800  129.830   2.5140  131.010   2.5207  113.894   1.1037  114.411   1.1016 -0.5164948 1.559357 
1 1 1   11   16   38 o   47.769   0.8255   22.553   0.7799   21.038   1.0163   24.722   1.2161   45.845   1.1084   49.692   1.2237 -3.846920 1.651065 
1 1 1   11   16   39 o   20.361   1.6254   4.0057   0.6449   3.5046   0.8083   4.8834   1.0696   18.682   2.1632   22.041   2.4265 -3.359150 3.250743 
1 1 1   11   16   40 o   29.837   1.0847   9.0657   0.6334   9.7627   0.8351   8.1214   0.9720   31.217   1.3375   28.456   1.7080 2.761047 2.169378 
1 1 1   11   16   41 o   41.156   0.8922   17.053   0.7305   18.131   1.0048   15.844   1.0639   42.547   1.1808   39.765   1.3377 2.781933 1.784311 
1 1 1   11   16   42 o   83.232   0.6812   69.234   1.1319   67.511   1.5463   71.223   1.6613   82.120   0.9415   84.343   0.9848 -2.223549 1.362474 
1 1 1   11   16   43 o   29.104   0.9728   8.5141   0.5636   8.2595   0.8312   8.7308   0.7668   28.696   1.4483   29.512   1.2991 -0.8160801 1.945568 
1 1 1   11   16   44 o   70.928   0.5746   50.272   0.8139   48.805   1.1147   51.946   1.1910   69.824   0.7983   72.033   0.8267 -2.208748 1.149222 
1 1 1   11   16   45 o   47.222   0.7138   22.338   0.6736   22.419   0.9730   22.265   0.9334   47.302   1.0285   47.143   0.9900 0.1594620 1.427504 
1 1 1   11   16   46 o   44.845   0.6547   20.142   0.5727   20.181   0.9179   20.118   0.7329   44.871   1.0228   44.819   0.8176 0.5197144E-01 1.309409 
1 1 1   11   16   47 o   34.491   0.5834   12.030   0.3967   12.703   0.5280   11.158   0.6013   35.615   0.7413   33.367   0.9010 2.247334 1.166719 
1 1 1   11   16   48 o   10.636   1.5690   1.1887   0.3184   1.1884   0.4132   1.1892   0.4996   10.667   2.0104   10.606   2.4094 0.6056309E-01 3.137986 
1 1 1   11   16   49 o   32.397   0.6453   10.847   0.3761   11.297   0.4487   9.7844   0.6894   33.583   0.6681   31.211   1.1043 2.371962 1.290692 
1 1 1   11   16   50 o   42.553   0.4292   18.121   0.3650   18.975   0.5248   17.321   0.5081   43.524   0.6029   41.582   0.6109 1.941257 0.8583260 
1 1 1   11   16   51 o   28.118   0.4050   8.0392   0.2107   8.2444   0.2555   7.6024   0.3727   28.698   0.4451   27.539   0.6767 1.159206 0.8099705 
1 1 1   11   16   52 o   6.1919   1.3369   0.3988   0.1945   0.5610   0.2497   0.1483   0.3103   7.2741   1.7377   5.1096   2.0320 2.164423 2.673726 
1 1 1   11   16   53 o   5.8277   1.2856   0.3612   0.1696   0.4466   0.2046   0.1731   0.3036   6.4904   1.5869   5.1649   2.0231 1.325458 2.571266 
1 1 1   11   16   54 o   13.897   1.0382   1.9833   0.2843   2.0561   0.3755   1.8856   0.4350   14.224   1.3200   13.570   1.6029 0.6541300 2.076454 
1 1 1   11   16   55 o   17.126   0.7754   2.9462   0.2641   2.7225   0.3510   3.2382   0.4008   16.390   1.0707   17.863   1.1220 -1.473246 1.550898 
1 1 1   11   16   56 o   30.315   0.4953   9.1984   0.2942   8.9877   0.3777   9.5234   0.4690   29.896   0.6317   30.735   0.7631 -0.8387699 0.9905819 
1 1 1   11   16   57 o   18.151   0.6227   3.3557   0.2232   3.2139   0.3400   3.4630   0.2958   17.792   0.9554   18.510   0.7990 -0.7183819 1.245445 
1 1 1   11   16   58 o   14.700   0.6318   2.1934   0.1855   2.2339   0.2702   2.1572   0.2552   14.824   0.9113   14.577   0.8755 0.2475452 1.263676 
1 1 1   11   16   59 o   18.278   0.4443   3.3866   0.1617   3.0477   0.2301   3.7171   0.2272   17.361   0.6628   19.194   0.5920 -1.833340 0.8886509 
1 1 1   11   16   60 o   4.3954   1.1838   0.1657   0.1444   0.1527   0.2090   0.1776   0.1996   4.3456   1.6836   4.4451   1.6647 -0.9944916E-01 2.367643 
1 1 1   11   16   61 o   6.9722   0.9535   0.5333   0.1276   0.5533   0.1911   0.5172   0.1713   7.0693   1.4013   6.8751   1.2935 0.1941905 1.907051 
1 1 1   11   16   62 o   4.5865   1.0863   0.2269   0.1179   0.2746   0.1729   0.1854   0.1612   4.9285   1.5643   4.2445   1.5078 0.6839833 2.172650 
1 1 1   11   16   63 o   7.2568   0.6805   0.5539   0.0986   0.5738   0.1441   0.5364   0.1353   7.3734   0.9770   7.1402   0.9475 0.2331753 1.360975 
1 1 1   11   16   64 o   14.765   0.1796   2.1893   0.0530   2.1986   0.0764   2.1805   0.0736   14.794   0.2581   14.735   0.2498 0.5889797E-01 0.3591260 
1 1 1   11   16   65 o   6.4358   0.5636   0.4367   0.0721   0.5012   0.1040   0.3769   0.1001   6.9121   0.7520   5.9595   0.8397 0.9525771 1.127225 
1 1 1   11   16   66 o   4.9361   1.0039   0.3111   0.1043   0.3186   0.1400   0.3018   0.1563   5.0459   1.3576   4.8263   1.4793 0.2196255 2.007865 
1 1 1   11   16   67 o   4.5904   0.7174   0.3133   0.0554   0.3541   0.0607   0.1069   0.1363   5.8536   0.5182   3.3271   1.3379 2.526547 1.434776 
1 1 1   11   16   68 o   9.1636   0.4366   0.8804   0.0799   0.9144   0.1123   0.8455   0.1138   9.3543   0.6005   8.9729   0.6341 0.3813705 0.8732924 
1 1 1   11   16   69 o   3.8274   0.9004   0.1770   0.0804   0.1996   0.1194   0.1583   0.1088   4.0108   1.3025   3.6440   1.2436 0.3668137 1.800867 
1 1 1   11   16   70 o   2.3907   0.7415  -0.0314   0.0729   0.0678   0.1059  -0.1209   0.1005   2.8943   1.1727   1.8870   0.9078 1.007332 1.483041 
1 1 1   11   16   71 o   3.4818   0.8094   0.1417   0.0652   0.1526   0.0943   0.1317   0.0902   3.5884   1.1569   3.3751   1.1324 0.2132947 1.618865 
1 1 1   11   16   72 o   2.1660   0.6809  -0.0186   0.0606   0.0213   0.0848  -0.0602   0.0867   2.3864   1.0150   1.9456   0.9079 0.4408083 1.361793 
1 1 1   11   16   73 o   5.3254   0.4517   0.2971   0.0472   0.3774   0.0693   0.2274   0.0645   6.0205   0.5752   4.6303   0.6967 1.390227 0.9034231 
1 1 1   11   16   74 o   2.0139   0.6288  -0.0170   0.0510   0.0238   0.0734  -0.0552   0.0709   2.2811   0.9558   1.7466   0.8174 0.5345215 1.257603 
1 1 1   11   17    0 o   41.490   4.8506   18.370   5.2869   18.370   5.2869   18.370   5.2869   41.490   6.8597   41.490   6.8597 0.000000 0.000000 
1 1 1   11   17    1 o   80.231   2.2406   64.467   3.5925   66.071   5.0260   62.792   5.1370   81.253   3.0928   79.208   3.2427 2.045151 4.481145 
1 1 1   11   17    2 o   64.321   2.4358   41.431   3.1287   38.571   4.4008   44.353   4.4489   62.074   3.5448   66.568   3.3416 -4.494225 4.871517 
1 1 1   11   17    3 o  213.191   1.5882  454.655   6.7717  459.242   9.6273  450.163   9.5268  214.255   2.2467  212.127   2.2455 2.128403 3.176485 
1 1 1   11   17    4 o   50.150   2.6921   25.189   2.6971   25.360   3.7338   25.002   3.9002   50.330   3.7093   49.970   3.9025 0.3602066 5.384124 
1 1 1   11   17    5 o  317.568   1.8334  1009.20   11.637  1005.53   16.737  1012.65   16.192  317.005   2.6399  318.132   2.5448 -1.127319 3.666738 
1 1 1   11   17    6 o  145.218   1.3924  210.827   4.0250  212.267   6.0005  209.648   5.4271  145.666   2.0597  144.770   1.8744 0.8968506 2.784872 
1 1 1   11   17    7 o   41.001   2.9814   16.839   2.4438   17.444   3.4699   16.243   3.4425   41.732   4.1573   40.269   4.2744 1.463394 5.962703 
1 1 1   11   17    8 o  114.921   1.4547  132.049   3.3015  131.668   4.3361  132.575   5.0928  114.727   1.8897  115.115   2.2121 -0.3872147 2.909355 
1 1 1   11   17    9 o  144.620   1.3420  209.103   3.8759  207.077   5.3263  211.383   5.6509  143.878   1.8510  145.363   1.9437 -1.485657 2.684042 
1 1 1   11   17   10 o  224.998   1.3859  506.390   6.2302  505.480   8.6134  507.390   9.0225  224.788   1.9159  225.208   2.0031 -0.4204407 2.771868 
1 1 1   11   17   11 o  263.328   1.7845  693.544   9.3898  686.607   12.978  701.165   13.602  261.949   2.4771  264.706   2.5694 -2.756195 3.569019 
1 1 1   11   17   12 o  182.088   1.3067  331.703   4.7583  326.972   6.7326  336.425   6.7258  180.790   1.8620  183.386   1.8338 -2.595734 2.613379 
1 1 1   11   17   13 o  152.202   1.2288  231.889   3.7310  229.479   5.4607  233.999   5.1095  151.458   1.8027  152.947   1.6704 -1.488281 2.457620 
1 1 1   11   17   14 o  302.561   1.6171  915.960   9.7849  911.433   13.769  920.579   13.908  301.806   2.2812  303.315   2.2926 -1.509491 3.234139 
1 1 1   11   17   15 o  243.328   1.3734  592.207   6.6822  585.493   9.3262  599.291   9.5790  241.912   1.9276  244.744   1.9569 -2.832062 2.746866 
1 1 1   11   17   16 o  240.707   1.3633  579.662   6.5624  576.861   9.2153  582.544   9.3474  240.117   1.9189  241.296   1.9369 -1.178680 2.726513 
1 1 1   11   17   17 o  104.444   1.4070  108.706   2.8847  111.438   4.5640  106.888   3.7225  105.527   2.1625  103.362   1.8007 2.165703 2.814064 
1 1 1   11   17   18 o  203.155   1.2710  411.485   5.1256  424.407   7.7888  401.615   6.8073  205.952   1.8909  200.357   1.6988 5.595352 2.541938 
1 1 1   11   17   19 f   43.936   1.8055   19.317   1.5859   18.528   2.2200   20.139   2.2662   43.020   2.5802   44.852   2.5263 -1.832596 3.611077 
1 1 1   11   17   20 f   51.571   1.5195   26.634   1.5659   27.030   2.1786   26.210   2.2522   51.970   2.0960   51.173   2.2005 0.7965164 3.039011 
1 1 1   11   17   21 f  162.987   1.0623  265.740   3.4626  267.973   4.9353  263.575   4.8594  163.661   1.5078  162.313   1.4969 1.348007 2.124653 
1 1 1   11   17   22 o   33.234   2.1632   11.028   1.4299   10.705   1.9123   11.438   2.1535   32.687   2.9252   33.781   3.1875 -1.094265 4.326335 
1 1 1   11   17   23 o  101.601   1.0108  103.435   2.0509   98.070   2.9242  108.629   2.8771   99.003   1.4768  104.200   1.3806 -5.197456 2.021650 
1 1 1   11   17   24 o  177.019   1.0669  313.552   3.7770  313.264   5.3229  313.845   5.3603  176.937   1.5042  177.101   1.5134 -0.1632996 2.133723 
1 1 1   11   17   25 o  132.972   0.9430  176.853   2.5072  174.451   3.5012  179.382   3.5921  132.046   1.3257  133.898   1.3414 -1.852356 1.885964 
1 1 1   11   17   26 o  206.130   1.1482  425.220   4.7335  421.813   6.6631  428.691   6.7258  205.296   1.6228  206.963   1.6249 -1.666733 2.296458 
1 1 1   11   17   27 o   70.685   0.9525   50.009   1.3461   50.830   1.8909   49.166   1.9168   71.274   1.3265   70.096   1.3673 1.177826 1.905012 
1 1 1   11   17   28 o   70.898   0.9151   50.275   1.2971   48.367   1.8154   52.265   1.8538   69.524   1.3056   72.272   1.2825 -2.747795 1.830153 
1 1 1   11   17   29 o   99.009   0.8318   98.078   1.6470   96.311   2.3206   99.871   2.3378   98.110   1.1827   99.908   1.1700 -1.797760 1.663586 
1 1 1   11   17   30 o  112.276   0.8247  126.093   1.8511  127.523   2.6618  124.754   2.5760  112.892   1.1789  111.661   1.1535 1.230812 1.649388 
1 1 1   11   17   31 o  120.009   0.8217  143.991   1.9708  147.041   2.8542  141.211   2.7245  121.221   1.1773  118.796   1.1467 2.425415 1.643433 
1 1 1   11   17   32 o   64.219   0.8360   41.252   1.0734   42.418   1.5357   40.139   1.5011   65.106   1.1794   63.332   1.1851 1.773422 1.671913 
1 1 1   11   17   33 o   26.004   1.5649   6.7827   0.8136   6.8689   1.1411   6.6935   1.1605   26.173   2.1798   25.835   2.2460 0.3385754 3.129848 
1 1 1   11   17   34 o  127.519   0.8471  162.833   2.1469  162.061   3.2171  163.454   2.8828  127.240   1.2642  127.799   1.1279 -0.5586624 1.694188 
1 1 1   11   17   35 f   25.916   1.4305   6.7245   0.7386   5.9389   1.0226   7.5811   1.0678   24.333   2.1013   27.499   1.9416 -3.165348 2.860965 
1 1 1   11   17   36 o   27.926   1.3219   7.8765   0.7322   6.8231   1.0477   8.8821   1.0236   26.082   2.0084   29.770   1.7192 -3.688244 2.643730 
1 1 1   11   17   37 o   42.341   0.9093   17.917   0.7680   17.480   1.0438   18.432   1.1340   41.782   1.2491   42.901   1.3216 -1.119114 1.818505 
1 1 1   11   17   38 o   44.833   0.8376   20.122   0.7508   19.934   1.0459   20.321   1.0785   44.618   1.1721   45.048   1.1970 -0.4300194 1.675283 
1 1 1   11   17   39 f   85.289   0.6924   72.840   1.1806   70.537   1.6715   75.133   1.6677   83.942   0.9956   86.637   0.9624 -2.695000 1.384745 
1 1 1   11   17   40 o  117.640   0.7678  138.580   1.8064  138.686   2.5588  138.476   2.5506  117.684   1.0872  117.595   1.0845 0.8869171E-01 1.535578 
1 1 1   11   17   41 o   49.358   0.7254   24.177   0.7094   22.899   0.9319   25.939   1.0941   47.823   0.9743   50.892   1.0749 -3.068851 1.450747 
1 1 1   11   17   42 o   28.305   0.9839   7.9561   0.5491   7.5923   0.7117   8.4911   0.8630   27.519   1.2931   29.090   1.4834 -1.571575 1.967874 
1 1 1   11   17   43 o   9.5872   2.2107   0.8983   0.4808   0.8794   0.6243   0.9259   0.7539   9.3738   2.9722   9.8006   3.2734 -0.4268007 4.421475 
1 1 1   11   17   44 o   23.469   1.2146   5.5361   0.5699   5.4005   0.7946   5.6799   0.8179   23.173   1.7144   23.764   1.7209 -0.5914288 2.429167 
1 1 1   11   17   45 o   20.972   1.2360   4.4350   0.5158   3.8794   0.7212   5.0168   0.7380   19.618   1.8382   22.326   1.6529 -2.708363 2.472074 
1 1 1   11   17   46 o   28.954   0.6843   8.3735   0.3902   8.2282   0.5071   8.5844   0.6108   28.653   0.8849   29.254   1.0440 -0.6009960 1.368553 
1 1 1   11   17   47 o   24.646   0.7050   6.1981   0.3383   6.6290   0.4406   5.5791   0.5280   25.717   0.8565   23.574   1.1199 2.143358 1.409941 
1 1 1   11   17   48 o   36.276   0.4973   13.168   0.3582   13.049   0.4775   13.321   0.5417   36.093   0.6615   36.460   0.7428 -0.3669319 0.9946558 
1 1 1   11   17   49 o   34.288   0.4546   11.865   0.3026   12.150   0.3869   11.416   0.4858   34.831   0.5554   33.746   0.7198 1.084930 0.9091332 
1 1 1   11   17   50 o   55.290   0.3990   30.630   0.4410   30.852   0.6161   30.396   0.6316   55.498   0.5551   55.082   0.5733 0.4155350 0.7980155 
1 1 1   11   17   51 o   36.240   0.3532   13.265   0.2508   13.744   0.3269   12.580   0.3910   37.048   0.4412   35.431   0.5517 1.617317 0.7064329 
1 1 1   11   17   52 o   31.882   0.4262   10.147   0.2636   10.386   0.4311   10.005   0.3331   32.170   0.6700   31.595   0.5271 0.5745792 0.8524545 
1 1 1   11   17   53 o   31.121   0.2505   9.7283   0.1460   9.7871   0.1780   9.6072   0.2554   31.272   0.2845   30.971   0.4123 0.3017635 0.5009615 
1 1 1   11   17   54 o   21.149   0.2362   4.5691   0.0938   4.7584   0.1158   4.2075   0.1601   21.805   0.2656   20.494   0.3906 1.310963 0.4723410 
1 1 1   11   17   55 o   22.958   0.5704   5.3387   0.2592   5.4659   0.3453   5.1743   0.3924   23.289   0.7413   22.627   0.8670 0.6617947 1.140737 
1 1 1   11   17   56 o   13.138   0.8532   1.7376   0.2220   1.5531   0.2902   1.9979   0.3447   12.320   1.1777   13.957   1.2348 -1.637239 1.706378 
1 1 1   11   17   57 o   6.3689   1.4683   0.4217   0.2127   0.3471   0.2763   0.5300   0.3331   5.8117   1.9818   6.9260   2.1671 -1.114263 2.936651 
1 1 1   11   17   58 o   4.9110   1.2681   0.0969   0.1857   0.4702   0.2881  -0.1683   0.2428   6.4839   2.0128   3.3381   1.5429 3.145804 2.536104 
1 1 1   11   17   59 f   8.6977   0.9617   0.7781   0.1606   1.0108   0.2583   0.6315   0.2050   9.7848   1.3197   7.6107   1.3991 2.174094 1.923302 
1 1 1   11   17   60 o   4.2784   1.1001   0.1452   0.1336  -0.0116   0.1897   0.2995   0.1882   3.3742   1.4772   5.1825   1.6305 -1.808248 2.200163 
1 1 1   11   17   61 o   9.0835   0.6515   0.8690   0.1166   0.7766   0.1741   0.9441   0.1571   8.6037   1.0118   9.5632   0.8212 -0.9594707 1.303092 
1 1 1   11   17   62 o   3.1491   0.9341  -0.0035   0.1100  -0.1591   0.1622   0.1289   0.1496   2.5353   1.1987   3.7629   1.4329 -1.227601 1.868205 
1 1 1   11   17   63 f   13.912   0.2394   1.9963   0.0630   1.8005   0.1053   2.1053   0.0786   13.349   0.3943   14.474   0.2714 -1.125283 0.4787001 
1 1 1   11   17   64 o   5.8303   0.7302   0.3763   0.0824   0.4515   0.1181   0.3051   0.1149   6.4972   0.9087   5.1635   1.1433 1.333681 1.460469 
1 1 1   11   17   65 o   6.0345   0.7708   0.4692   0.0788   0.2965   0.1427   0.5450   0.0946   4.8542   1.3954   7.2149   0.6552 -2.360770 1.541622 
1 1 1   11   17   66 o   3.0008   0.9153   0.0430   0.1004   0.0171   0.1407   0.0698   0.1433   2.8581   1.2609   3.1434   1.3271 -0.2852798 1.830612 
1 1 1   11   17   67 o   2.9287   0.8776   0.0451   0.0908   0.0004   0.1281   0.0902   0.1286   2.6763   1.1891   3.1812   1.2911 -0.5049200 1.755220 
1 1 1   11   17   68 o   2.6227   0.8133   0.0026   0.0836  -0.0475   0.1190   0.0516   0.1176   2.3749   1.0907   2.8705   1.2067 -0.4956331 1.626566 
1 1 1   11   17   69 o   6.5236   0.5395   0.4564   0.0704   0.4532   0.0988   0.4598   0.1003   6.5020   0.7595   6.5451   0.7664 -0.4307127E-01 1.078977 
1 1 1   11   17   70 o   3.1177   0.7668   0.0890   0.0672  -0.0090   0.0957   0.1844   0.0944   2.3154   1.0284   3.9199   1.1376 -1.604447 1.533509 
1 1 1   11   17   71 o   2.5140   0.7443   0.0323   0.0634   0.0107   0.0926   0.0514   0.0871   2.3978   1.0407   2.6303   1.0644 -0.2324710 1.488633 
1 1 1   11   17   72 o   2.8345   0.7282   0.0595   0.0666   0.1532   0.0835  -0.1039   0.1103   3.6080   1.0765   2.0610   0.9810 1.546992 1.456388 
1 1 1   11   17   73 o   2.4673   0.6995   0.0446   0.0527   0.0566   0.0740   0.0322   0.0752   2.5664   1.0002   2.3682   0.9781 0.1982343 1.398946 
1 1 1   11   18    0 o   74.361   1.7479   55.496   3.6673   55.496   3.6673   55.496   3.6673   74.361   2.4718   74.361   2.4718 0.000000 0.000000 
1 1 1   11   18    1 o  144.911   1.3528  209.864   3.8967  208.239   5.2194  211.910   5.8572  144.281   1.8088  145.541   2.0122 -1.260345 2.705675 
1 1 1   11   18    2 o  203.303   1.3542  413.180   5.5034  422.475   7.9373  404.574   7.6374  205.503   1.9312  201.103   1.8989 4.399399 2.708356 
1 1 1   11   18    3 o  234.951   1.5062  552.242   7.0773  549.110   9.9411  555.461   10.078  234.276   2.1217  235.626   2.1385 -1.349960 3.012441 
1 1 1   11   18    4 o   94.732   1.6405   89.792   3.0981   89.782   4.2157   89.803   4.5682   94.729   2.2251   94.735   2.4110 -0.6614685E-02 3.280915 
1 1 1   11   18    5 o  122.120   1.7450  149.172   4.2606  154.720   6.0858  143.840   5.9668  124.347   2.4471  119.894   2.4884 4.452988 3.490047 
1 1 1   11   18    6 o  198.312   1.3975  393.444   5.5429  395.687   7.8431  391.206   7.8345  198.877   1.9719  197.747   1.9809 1.129791 2.795058 
1 1 1   11   18    7 o   71.086   1.7380   50.465   2.4684   47.750   3.4075   53.464   3.5807   69.078   2.4664   73.094   2.4494 -4.016716 3.475979 
1 1 1   11   18    8 o  215.980   1.4777  466.634   6.3721  465.481   8.7522  467.934   9.2952  215.699   2.0288  216.260   2.1491 -0.5614929 2.955427 
1 1 1   11   18    9 f   50.040   2.0653   25.064   2.0635   25.031   2.8362   25.101   3.0077   50.007   2.8359   50.074   3.0033 -0.6677628E-01 4.130609 
1 1 1   11   18   10 o  289.714   1.7210  840.447   9.9237  844.860   13.409  835.103   14.756  290.566   2.3074  288.862   2.5541 1.704803 3.442048 
1 1 1   11   18   11 f   69.069   1.5720   48.049   2.1454   49.997   2.8565   45.528   3.2495   70.689   2.0205   67.448   2.4089 3.240616 3.144060 
1 1 1   11   18   12 o  192.479   1.2535  370.639   4.8244  370.207   6.7501  371.090   6.8976  192.365   1.7545  192.593   1.7907 -0.2273865 2.506987 
1 1 1   11   18   13 o  202.946   1.4581  412.948   5.8313  417.001   7.6407  407.293   9.0244  204.152   1.8713  201.739   2.2367 2.413223 2.916252 
1 1 1   11   18   14 o  120.771   1.0746  145.890   2.5951  144.959   3.6289  146.865   3.7126  120.377   1.5073  121.165   1.5320 -0.7881165 2.149200 
1 1 1   11   18   15 o   99.707   1.1047   99.370   2.2014   97.338   3.0454  101.594   3.1858   98.641   1.5437  100.773   1.5807 -2.132744 2.209416 
1 1 1   11   18   16 o  116.518   1.0711  135.839   2.4935  136.292   3.4534  135.347   3.6042  116.722   1.4793  116.314   1.5494 0.4075394 2.142164 
1 1 1   11   18   17 o  125.361   1.0315  157.158   2.5855  154.663   3.6074  159.793   3.7077  124.339   1.4506  126.384   1.4668 -2.044662 2.062985 
1 1 1   11   18   18 o  175.501   1.1242  308.088   3.9421  309.897   5.7112  306.442   5.4480  175.991   1.6226  175.011   1.5565 0.9799500 2.248416 
1 1 1   11   18   19 o   66.564   1.2524   44.371   1.6651   43.670   2.4065   45.014   2.3063   66.059   1.8215   67.070   1.7193 -1.011246 2.504773 
1 1 1   11   18   20 o  161.436   1.0451  260.757   3.3743  260.482   4.7573  261.035   4.7867  161.351   1.4742  161.522   1.4817 -0.1707764 2.090183 
1 1 1   11   18   21 o   56.653   1.5414   32.425   1.6976   30.859   2.7082   33.439   2.1787   55.506   2.4395   57.799   1.8847 -2.292427 3.082770 
1 1 1   11   18   22 o  212.671   1.2547  452.510   5.3109  450.808   7.1595  454.593   7.9192  212.236   1.6867  213.107   1.8580 -0.8707275 2.509433 
1 1 1   11   18   23 o  173.905   1.1045  302.560   3.8252  303.648   5.6831  301.659   5.1722  174.185   1.6314  173.625   1.4895 0.5599365 2.209039 
1 1 1   11   18   24 o  119.981   0.9578  144.082   2.2924  143.421   3.3611  144.657   3.1347  119.721   1.4037  120.241   1.3035 -0.5202332 1.915594 
1 1 1   11   18   25 o   79.075   0.9380   62.569   1.4834   62.838   2.0890   62.295   2.1068   79.247   1.3180   78.903   1.3351 0.3439026 1.876045 
1 1 1   11   18   26 o   58.787   1.0517   34.509   1.2347   33.232   1.6899   35.972   1.8083   57.624   1.4663   59.950   1.5081 -2.326836 2.103487 
1 1 1   11   18   27 o   56.986   1.2568   32.390   1.4266   33.858   2.1329   31.201   1.9190   58.147   1.8340   55.824   1.7188 2.323219 2.513556 
1 1 1   11   18   28 o  198.704   1.0940  394.977   4.3446  402.273   6.2809  388.283   6.0159  200.459   1.5666  196.948   1.5273 3.511459 2.187904 
1 1 1   11   18   29 o   34.822   1.3650   12.146   0.9506   11.937   1.3387   12.358   1.3500   34.519   1.9390   35.124   1.9218 -0.6042366 2.730019 
1 1 1   11   18   30 o   57.805   0.9068   33.444   1.0483   33.063   1.4828   33.824   1.4822   57.476   1.2899   58.134   1.2748 -0.6579208 1.813553 
1 1 1   11   18   31 o   58.805   0.8601   34.599   1.0110   33.080   1.4174   36.173   1.4425   57.490   1.2327   60.120   1.1997 -2.629475 1.720117 
1 1 1   11   18   32 o   78.409   0.7602   61.501   1.1919   62.882   1.7045   60.180   1.6672   79.270   1.0751   77.549   1.0750 1.721596 1.520334 
1 1 1   11   18   33 o   38.817   1.0460   15.089   0.8120   15.041   1.1417   15.137   1.1550   38.755   1.4730   38.878   1.4855 -0.1230125 2.091994 
1 1 1   11   18   34 o   19.947   1.9035   4.0377   0.7521   3.5690   1.0960   4.4549   1.0341   18.834   2.9095   21.060   2.4551 -2.226532 3.806944 
1 1 1   11   18   35 o   15.630   2.3490   2.5713   0.7120   2.8328   0.9872   2.2879   1.0278   16.502   3.1052   14.758   3.5254 1.743713 4.697969 
1 1 1   11   18   36 o   32.871   1.1139   10.821   0.7320   10.403   1.0208   11.264   1.0502   32.217   1.5842   33.525   1.5663 -1.307762 2.227785 
1 1 1   11   18   37 o   27.883   1.2468   7.7902   0.6947   8.2513   0.9996   7.3595   0.9662   28.681   1.7426   27.085   1.7837 1.596222 2.493645 
1 1 1   11   18   38 o   58.493   0.7463   34.241   0.8694   34.089   1.1756   34.425   1.2917   58.353   1.0073   58.633   1.1015 -0.2802086 1.492618 
1 1 1   11   18   39 o   12.132   2.3760   1.5329   0.6019   1.8116   0.8541   1.2578   0.8484   13.117   3.2648   11.146   3.4529 1.970822 4.751982 
1 1 1   11   18   40 o   32.888   1.0033   10.825   0.6587   9.9140   0.9115   11.821   0.9529   31.440   1.4495   34.335   1.3877 -2.895332 2.006670 
1 1 1   11   18   41 o   45.725   0.7511   20.965   0.6854   20.654   0.9993   21.241   0.9418   45.402   1.1005   46.048   1.0226 -0.6459770 1.502274 
1 1 1   11   18   42 o   8.8588   2.1291   0.6952   0.4489   0.4955   0.5827   0.9869   0.7042   7.7926   2.8567   9.9251   3.1577 -2.132484 4.258167 
1 1 1   11   18   43 o   29.990   0.7862   9.0205   0.4674   9.0404   0.6215   8.9945   0.7092   30.034   1.0346   29.947   1.1841 0.8662987E-01 1.572440 
1 1 1   11   18   44 o   30.970   0.7223   9.6019   0.4426   9.5166   0.5834   9.7175   0.6793   30.814   0.9467   31.126   1.0913 -0.3120518 1.444659 
1 1 1   11   18   45 o   26.307   0.8946   6.8767   0.4680   7.7214   0.7091   6.2249   0.6229   27.722   1.2789   24.893   1.2512 2.828522 1.789176 
1 1 1   11   18   46 o   14.011   1.2640   1.8763   0.3390   1.6424   0.4133   2.3571   0.5925   12.761   1.6195   15.260   1.9412 -2.498434 2.528046 
1 1 1   11   18   47 o   45.819   0.5977   21.024   0.5439   21.312   0.8215   20.799   0.7258   46.090   0.8911   45.547   0.7967 0.5432434 1.195376 
1 1 1   11   18   48 o   41.700   0.5453   17.430   0.4523   17.342   0.6079   17.538   0.6769   41.590   0.7308   41.811   0.8095 -0.2212105 1.090626 
1 1 1   11   18   49 o   25.549   0.5208   6.5937   0.2604   6.7834   0.3378   6.3161   0.4086   26.013   0.6492   25.084   0.8146 0.9293537 1.041641 
1 1 1   11   18   50 o   14.488   0.8728   2.1597   0.2354   2.2316   0.2877   2.0138   0.4096   14.890   0.9661   14.086   1.4538 0.8035374 1.745525 
1 1 1   11   18   51 o   22.049   0.4539   4.8870   0.1887   4.9050   0.2314   4.8513   0.3261   22.122   0.5229   21.976   0.7420 0.1466045 0.9077342 
1 1 1   11   18   52 o   7.1729   1.2617   0.5253   0.1809   0.3815   0.2345   0.7367   0.2843   6.0384   1.8043   8.3074   1.7641 -2.269016 2.523385 
1 1 1   11   18   53 o   19.090   0.3762   3.6967   0.1217   3.7325   0.1394   3.5821   0.2492   19.304   0.3612   18.876   0.6601 0.4281521 0.7524491 
1 1 1   11   18   54 o   19.077   0.3118   3.5684   0.0952   3.5158   0.1061   3.7856   0.2157   18.740   0.2832   19.414   0.5556 -0.6739254 0.6236354 
1 1 1   11   18   55 o   21.916   0.2157   4.7317   0.0879   4.6020   0.1056   5.0241   0.1586   21.441   0.2463   22.391   0.3541 -0.9494953 0.4313135 
1 1 1   11   18   56 o   15.718   0.5004   2.3320   0.0730   2.3118   0.0751   2.6878   0.3151   15.195   0.2471   16.242   0.9699 -1.046323 1.000899 
1 1 1   11   18   57 o   18.586   0.5419   3.5552   0.1981   3.8678   0.2654   3.1615   0.2978   19.552   0.6786   17.620   0.8451 1.931337 1.083805 
1 1 1   11   18   58 o   19.582   0.4946   3.8468   0.1875   3.7099   0.2354   4.0846   0.3103   19.145   0.6148   20.018   0.7750 -0.8731022 0.9891931 
1 1 1   11   18   59 o   20.811   0.3954   4.4551   0.1531   4.1840   0.2672   4.5875   0.1867   20.284   0.6588   21.339   0.4376 -1.055162 0.7908338 
1 1 1   11   18   60 o   9.9913   0.6774   1.0179   0.1311   1.1398   0.2188   0.9496   0.1637   10.404   1.0514   9.5787   0.8544 0.8251772 1.354839 
1 1 1   11   18   61 o   11.403   0.4685   1.3556   0.1045   1.1949   0.1593   1.4771   0.1385   10.765   0.7398   12.040   0.5750 -1.275815 0.9369615 
1 1 1   11   18   62 o   11.084   0.4139   1.2521   0.0906   1.2847   0.1404   1.2288   0.1186   11.190   0.6273   10.979   0.5403 0.2101994 0.8278888 
1 1 1   11   18   63 o   2.7375   0.8663  -0.0248   0.0971  -0.0074   0.1441  -0.0393   0.1315   2.8697   1.2697   2.6053   1.1789 0.2643964 1.732576 
1 1 1   11   18   64 o   3.7419   0.9721   0.1593   0.0939   0.1406   0.1587   0.1695   0.1166   3.6862   1.4571   3.7976   1.2872 -0.1113639 1.944254 
1 1 1   11   18   65 o   2.6910   0.8423  -0.0055   0.0867   0.0595   0.1443  -0.0422   0.1084   3.0938   1.3199   2.2881   1.0467 0.8057384 1.684591 
1 1 1   11   18   66 o   5.4104   0.8630   0.3568   0.0913   0.3760   0.1288   0.3374   0.1295   5.5863   1.1882   5.2345   1.2518 0.3517714 1.725973 
1 1 1   11   18   67 o   9.9736   0.4331   1.0435   0.0843   1.0527   0.1086   1.0296   0.1339   10.079   0.5386   9.8676   0.6783 0.2118044 0.8661174 
1 1 1   11   18   68 o   3.9370   0.8861   0.1897   0.0788   0.1702   0.1105   0.2099   0.1125   3.7518   1.2530   4.1222   1.2533 -0.3704045 1.772279 
1 1 1   11   18   69 o   6.7124   0.5040   0.4816   0.0672   0.5231   0.0932   0.4367   0.0970   7.0424   0.6620   6.3825   0.7600 0.6598988 1.007911 
1 1 1   11   18   70 o   3.1015   0.8259   0.0984   0.0696   0.1153   0.1034   0.0844   0.0942   3.2545   1.2023   2.9486   1.1327 0.3058650 1.651821 
1 1 1   11   18   71 o   2.8757   0.7505   0.0788   0.0588   0.0404   0.0812   0.1211   0.0852   2.4921   1.0208   3.2593   1.1004 -0.7672455 1.500990 
1 1 1   11   18   72 o   2.2569   0.7104  -0.0113   0.0648   0.0061   0.0853  -0.0349   0.0996   2.2895   0.9965   2.2242   1.0128 0.6531858E-01 1.420795 
1 1 1   11   19    0 o  410.724   2.0907  1688.21   24.284  1688.21   24.284  1688.21   24.284  410.724   2.9566  410.724   2.9566 0.000000 0.000000 
1 1 1   11   19    1 o  282.479   1.5376  798.458   8.6868  798.330   12.287  798.586   12.283  282.456   2.1750  282.502   2.1740 -0.4544067E-01 3.075211 
1 1 1   11   19    2 f  194.328   1.2264  377.734   4.7662  381.949   6.7967  373.656   6.6855  195.395   1.7392  193.262   1.7297 2.132401 2.452882 
1 1 1   11   19    3 o  174.784   1.1758  305.221   4.1066  296.762   5.6642  314.595   5.9625  172.235   1.6443  177.333   1.6812 -5.098145 2.351620 
1 1 1   11   19    4 o  216.152   1.2887  467.382   5.5706  463.724   7.8108  471.168   7.9470  215.292   1.8140  217.012   1.8310 -1.720261 2.577429 
1 1 1   11   19    5 o  152.527   1.1703  232.727   3.5698  230.881   5.0308  234.599   5.0664  151.917   1.6558  153.136   1.6542 -1.218491 2.340510 
1 1 1   11   19    6 o  140.799   1.2731  197.727   3.5637  203.753   5.3743  192.998   4.7610  142.704   1.8830  138.893   1.7139 3.811050 2.546227 
1 1 1   11   19    7 o   21.111   4.1092   4.6541   1.8128   5.5118   2.4662   3.6459   2.6739   22.966   5.4449   19.255   6.1560 3.711193 8.218470 
1 1 1   11   19    8 o  106.094   1.2753  112.538   2.7016  113.947   3.9464  111.295   3.7061  106.717   1.8490  105.471   1.7569 1.246674 2.550630 
1 1 1   11   19    9 o  145.432   1.6776  211.550   4.7051  211.151   5.9137  212.238   7.7672  145.262   2.0355  145.601   2.6673 -0.3388214 3.355254 
1 1 1   11   19   10 o   68.362   1.5134   46.819   2.0665   49.336   2.9134   44.270   2.9317   70.215   2.0746   66.509   2.2040 3.705589 3.026840 
1 1 1   11   19   11 o  146.909   1.1880  215.932   3.4902  216.182   4.8969  215.674   4.9758  146.996   1.6657  146.822   1.6945 0.1738281 2.376082 
1 1 1   11   19   12 o  165.015   1.2178  272.071   4.0152  264.453   5.5318  280.554   5.8373  162.578   1.7013  167.452   1.7430 -4.873734 2.435642 
1 1 1   11   19   13 o   76.905   1.4671   59.451   2.2109   60.532   2.8676   57.867   3.4715   77.777   1.8434   76.032   2.2829 1.744865 2.934295 
1 1 1   11   19   14 f   83.024   1.2075   69.014   2.0038   71.457   2.8218   66.529   2.8459   84.508   1.6695   81.540   1.7451 2.968140 2.415092 
1 1 1   11   19   15 o  102.245   1.2031  104.207   2.4325  102.032   3.1928  107.215   3.7554  100.983   1.5809  103.507   1.8141 -2.523712 2.406253 
1 1 1   11   19   16 o   39.695   1.8427   15.729   1.4603   14.619   2.0022   16.990   2.1346   38.204   2.6204   41.185   2.5914 -2.981335 3.685363 
1 1 1   11   19   17 o  147.765   1.0530  218.443   3.1109  217.495   4.3374  219.446   4.4641  147.436   1.4710  148.094   1.5072 -0.6578369 2.106023 
1 1 1   11   19   18 o   61.508   1.2718   37.912   1.5626   39.388   2.1870   36.373   2.2334   62.734   1.7431   60.282   1.8525 2.451752 2.543635 
1 1 1   11   19   19 o  111.287   0.9967  123.920   2.2182  124.117   3.1257  123.720   3.1486  111.376   1.4032  111.198   1.4158 0.1785736 1.993334 
1 1 1   11   19   20 o  120.739   1.1323  145.892   2.7343  145.105   3.8629  146.681   3.8708  120.413   1.6040  121.065   1.5986 -0.6526031 2.264616 
1 1 1   11   19   21 o  133.661   1.0186  178.683   2.7222  182.355   3.9080  175.222   3.7940  134.994   1.4475  132.328   1.4335 2.665955 2.037218 
1 1 1   11   19   22 f   86.254   0.9845   74.353   1.6859   73.696   2.2472   75.200   2.5500   85.822   1.3092   86.686   1.4708 -0.8645554 1.969099 
1 1 1   11   19   23 o   53.985   1.1591   29.167   1.2511   28.969   1.7454   29.376   1.7941   53.797   1.6223   54.173   1.6559 -0.3760834 2.318105 
1 1 1   11   19   24 o   80.835   0.9147   65.369   1.4784   67.658   2.1080   63.153   2.0741   82.228   1.2818   79.442   1.3054 2.786201 1.829498 
1 1 1   11   19   25 o   70.096   1.0228   49.184   1.4288   49.247   1.9411   49.109   2.1108   70.148   1.3836   70.044   1.5068 0.1036377 2.045624 
1 1 1   11   19   26 o  103.911   0.8779  108.189   1.8217  111.135   2.5282  105.008   2.6271  105.387   1.1995  102.436   1.2823 2.950813 1.755879 
1 1 1   11   19   27 o  116.319   0.8405  135.303   1.9545  132.611   2.7143  138.201   2.8166  115.119   1.1789  117.519   1.1984 -2.399910 1.681063 
1 1 1   11   19   28 o  149.030   0.9128  222.285   2.7208  223.671   3.8580  220.913   3.8376  149.492   1.2904  148.568   1.2915 0.9245148 1.825683 
1 1 1   11   19   29 o  125.614   0.8489  157.930   2.1326  155.624   3.0192  160.226   3.0127  124.698   1.2106  126.530   1.1905 -1.832207 1.697896 
1 1 1   11   19   30 o   91.117   0.7601   83.084   1.3850   82.981   1.9756   83.184   1.9421   91.061   1.0848   91.174   1.0651 -0.1123276 1.520217 
1 1 1   11   19   31 o   76.348   0.7549   58.311   1.1525   59.305   1.6529   57.370   1.6076   76.981   1.0736   75.715   1.0616 1.265930 1.509874 
1 1 1   11   19   32 o   66.472   0.7897   44.221   1.0498   43.944   1.4747   44.506   1.4947   66.260   1.1128   66.683   1.1208 -0.4225082 1.579385 
1 1 1   11   19   33 o   58.907   0.8295   34.724   0.9768   35.178   1.4072   34.301   1.3571   59.278   1.1869   58.536   1.1592 0.7416229 1.659086 
1 1 1   11   19   34 o  102.649   0.7753  105.482   1.5911  105.365   2.2797  105.594   2.2217  102.592   1.1110  102.706   1.0816 -0.1143341 1.550542 
1 1 1   11   19   35 o   47.259   0.8880   22.308   0.8361   23.038   1.2462   21.710   1.1277   47.958   1.2992   46.560   1.2110 1.398426 1.776078 
1 1 1   11   19   36 o   66.664   0.7407   44.434   0.9864   43.314   1.3566   45.690   1.4367   65.775   1.0312   67.553   1.0634 -1.777664 1.481302 
1 1 1   11   19   37 o   31.089   1.1414   9.7211   0.7076   9.2562   1.0251   10.144   0.9780   30.373   1.6875   31.806   1.5374 -1.432732 2.282864 
1 1 1   11   19   38 o   67.786   0.6831   45.988   0.9254   46.472   1.3361   45.542   1.2830   68.127   0.9806   67.445   0.9512 0.6829071 1.366103 
1 1 1   11   19   39 o   64.951   0.6478   42.272   0.8407   41.283   1.2052   43.210   1.1734   64.209   0.9385   65.694   0.8931 -1.485329 1.295512 
1 1 1   11   19   40 o   22.072   1.2241   4.9402   0.5336   5.8010   0.7521   4.0678   0.7572   24.035   1.5647   20.108   1.8828 3.927099 2.448131 
1 1 1   11   19   41 o   25.673   0.9719   6.6100   0.4988   6.7907   0.7181   6.4415   0.6934   26.012   1.3804   25.335   1.3685 0.6768131 1.943805 
1 1 1   11   19   42 o   64.305   0.5530   41.378   0.7109   40.053   0.9901   42.788   1.0213   63.243   0.7828   65.367   0.7812 -2.123859 1.105938 
1 1 1   11   19   43 o   25.517   0.7933   6.4778   0.4022   6.0764   0.5335   7.0067   0.6123   24.611   1.0838   26.422   1.1586 -1.811035 1.586516 
1 1 1   11   19   44 o   13.275   1.6699   1.8676   0.4190   1.6247   0.6591   2.0323   0.5428   12.372   2.7368   14.178   1.9141 -1.806069 3.339750 
1 1 1   11   19   45 o   16.917   1.0221   2.9909   0.3328   3.5172   0.4431   2.3098   0.5041   18.709   1.1842   15.125   1.6663 3.583256 2.044259 
1 1 1   11   19   46 o   18.534   0.8679   3.4298   0.3198   3.2156   0.4250   3.7094   0.4855   17.877   1.1888   19.192   1.2649 -1.315607 1.735856 
1 1 1   11   19   47 o   20.528   0.8488   4.5004   0.3144   4.9236   0.3821   3.6144   0.5529   22.147   0.8627   18.908   1.4621 3.238716 1.697669 
1 1 1   11   19   48 o   20.595   0.6749   4.2912   0.2666   4.3602   0.3344   4.1708   0.4418   20.840   0.8023   20.349   1.0856 0.4908180 1.349895 
1 1 1   11   19   49 f   15.823   1.0281   2.4591   0.3173   2.1902   0.3988   2.9228   0.5237   14.700   1.3566   16.947   1.5452 -2.247416 2.056234 
1 1 1   11   19   50 o   26.644   0.5377   7.1322   0.2865   7.0190   0.4008   7.2503   0.4096   26.428   0.7583   26.860   0.7625 -0.4313469 1.075391 
1 1 1   11   19   51 o   20.745   0.4482   4.3662   0.1778   4.4814   0.2228   4.1639   0.2951   21.139   0.5269   20.351   0.7251 0.7880936 0.8963286 
1 1 1   11   19   52 o   11.415   0.7451   1.3140   0.1658   1.2889   0.2111   1.3544   0.2679   11.291   0.9348   11.539   1.1606 -0.2486515 1.490279 
1 1 1   11   19   53 o   16.581   0.4560   2.7755   0.1429   2.7954   0.1758   2.7370   0.2453   16.685   0.5268   16.477   0.7443 0.2083855 0.9119137 
1 1 1   11   19   54 o   14.189   0.4615   2.0425   0.1193   2.0636   0.1424   1.9931   0.2185   14.334   0.4968   14.043   0.7779 0.2908306 0.9229884 
1 1 1   11   19   55 o   18.792   0.2757   3.6682   0.0882   3.7915   0.1019   3.3013   0.1759   19.458   0.2619   18.126   0.4851 1.332327 0.5513180 
1 1 1   11   19   56 f   13.036   0.3664   1.8589   0.0695   1.9359   0.0765   1.4994   0.1653   13.900   0.2753   12.171   0.6790 1.728518 0.7327324 
1 1 1   11   19   57 o   13.351   0.4327   1.9091   0.0650   1.9329   0.0683   1.6786   0.2126   13.889   0.2458   12.813   0.8297 1.076067 0.8653407 
1 1 1   11   19   58 o   14.514   0.5710   2.1765   0.1636   2.2753   0.2181   2.0491   0.2476   14.927   0.7305   14.101   0.8779 0.8262291 1.142069 
1 1 1   11   19   59 o   12.220   0.6662   1.5676   0.1563   1.5968   0.1968   1.5178   0.2573   12.450   0.7902   11.991   1.0727 0.4589520 1.332366 
1 1 1   11   19   60 f   6.6029   1.0508   0.5250   0.1362   0.3913   0.2196   0.6087   0.1737   5.6861   1.7557   7.5198   1.1551 -1.833712 2.101555 
1 1 1   11   19   61 o   9.3948   0.5311   0.9119   0.0990   0.9453   0.1510   0.8867   0.1310   9.5256   0.7928   9.2639   0.7070 0.2616863 1.062270 
1 1 1   11   19   62 o   7.7898   0.5973   0.6476   0.0920   0.6000   0.1374   0.6864   0.1239   7.4888   0.9171   8.0908   0.7654 -0.6019096 1.194523 
1 1 1   11   19   63 o   8.8888   0.5303   0.8727   0.0810   0.7611   0.1559   0.9140   0.0948   8.3439   0.9340   9.4337   0.5026 -1.089838 1.060637 
1 1 1   11   19   64 o   12.526   0.3216   1.7436   0.0591   1.4093   0.1384   1.8182   0.0653   11.617   0.5955   13.435   0.2432 -1.817174 0.6431972 
1 1 1   11   19   65 o   2.9653   0.8727   0.0445   0.0830   0.1308   0.1406  -0.0018   0.1029   3.4983   1.3751   2.4322   1.0750 1.066074 1.745466 
1 1 1   11   19   66 o   3.2809   0.7934   0.1236   0.0704   0.0022   0.1250   0.1799   0.0852   2.6583   1.1785   3.9034   1.0625 -1.245128 1.586748 
1 1 1   11   19   67 o   2.6551   0.8226   0.0124   0.0835   0.0001   0.1154   0.0258   0.1210   2.5625   1.1347   2.7477   1.1913 -0.1851482 1.645193 
1 1 1   11   19   68 o   3.0597   0.8496   0.0887   0.0763   0.0766   0.1107   0.0997   0.1053   2.9884   1.2039   3.1310   1.1990 -0.1426079 1.699119 
1 1 1   11   19   69 f   3.3496   0.7988   0.1210   0.0689   0.1948   0.0968   0.0453   0.0980   4.0214   1.1469   2.6778   1.1120 1.343624 1.597511 
1 1 1   11   19   70 o   3.0295   0.7961   0.0953   0.0643   0.0990   0.0930   0.0919   0.0889   3.0711   1.1390   2.9880   1.1126 0.8309650E-01 1.592251 
1 1 1   11   19   71 o   3.4691   0.7329   0.1398   0.0546   0.1337   0.0745   0.1468   0.0803   3.3969   1.0174   3.5414   1.0551 -0.1445007 1.465702 
1 1 1   11   20    0 o   56.917   1.6120   32.565   2.5860   32.565   2.5860   32.565   2.5860   56.917   2.2797   56.917   2.2797 0.000000 0.000000 
1 1 1   11   20    1 o   55.083   1.5937   30.365   1.7556   30.680   2.5006   30.059   2.4654   55.365   2.2583   54.802   2.2494 0.5623627 3.187385 
1 1 1   11   20    2 o  206.125   1.2243  425.009   5.0466  419.935   7.0657  430.293   7.2104  204.870   1.7244  207.380   1.7384 -2.510544 2.448656 
1 1 1   11   20    3 o  141.576   1.1587  200.523   3.2808  201.825   4.6647  199.248   4.6151  142.031   1.6421  141.122   1.6352 0.9091339 2.317411 
1 1 1   11   20    4 o  205.830   1.2201  423.887   5.0227  425.125   7.1107  422.654   7.0957  206.130   1.7248  205.530   1.7262 0.6000671 2.440239 
1 1 1   11   20    5 o  148.382   1.1491  220.766   3.3823  216.311   5.0924  224.283   4.5244  147.035   1.7317  149.729   1.5108 -2.694977 2.298150 
1 1 1   11   20    6 o  108.479   1.1934  117.740   2.5892  117.691   3.6494  117.789   3.6740  108.457   1.6824  108.501   1.6931 -0.4455566E-01 2.386843 
1 1 1   11   20    7 o  138.509   1.0667  191.813   2.9510  189.693   4.0613  194.184   4.2952  137.700   1.4747  139.318   1.5415 -1.617844 2.133312 
1 1 1   11   20    8 o   62.026   1.3521   38.515   1.6767   39.164   2.3509   37.843   2.3919   62.558   1.8790   61.493   1.9449 1.065403 2.704280 
1 1 1   11   20    9 o  201.053   1.2448  404.425   5.0046  408.073   7.1510  400.924   7.0063  201.941   1.7706  200.166   1.7501 1.775070 2.489550 
1 1 1   11   20   10 o   52.021   1.5406   27.071   1.5999   29.415   2.2964   24.861   2.2302   54.209   2.1181   49.833   2.2376 4.376228 3.081118 
1 1 1   11   20   11 f  167.492   1.1212  280.653   3.7550  283.048   5.3719  278.365   5.2509  168.190   1.5970  166.794   1.5741 1.395874 2.242339 
1 1 1   11   20   12 o  135.032   1.0954  182.424   2.9581  184.052   4.2163  180.846   4.1512  135.625   1.5544  134.439   1.5439 1.185883 2.190845 
1 1 1   11   20   13 o   98.185   1.1063   96.495   2.1708   97.253   3.0173   95.681   3.1255   98.587   1.5303   97.784   1.5982 0.8030090 2.212672 
1 1 1   11   20   14 o  180.160   1.2679  324.861   4.5684  325.615   6.4665  324.108   6.4548  180.369   1.7926  179.951   1.7935 0.4179535 2.535747 
1 1 1   11   20   15 o  126.220   1.1956  159.445   3.0175  159.500   4.2233  159.389   4.3128  126.243   1.6727  126.197   1.7088 0.4624176E-01 2.391190 
1 1 1   11   20   16 o   98.867   1.2602   97.793   2.4889   98.751   3.6161   96.931   3.4308   99.325   1.8203   98.409   1.7431 0.9156494 2.520340 
1 1 1   11   20   17 o  168.172   1.1541  282.981   3.8811  279.737   5.4255  286.382   5.5542  167.185   1.6226  169.158   1.6417 -1.972610 2.308264 
1 1 1   11   20   18 o  155.329   1.1606  241.944   3.5918  247.359   4.9038  235.675   5.2758  157.215   1.5596  153.444   1.7191 3.770782 2.321138 
1 1 1   11   20   19 o  139.370   0.9918  194.350   2.7639  193.471   3.8646  195.271   3.9544  139.048   1.3896  139.692   1.4154 -0.6436157 1.983559 
1 1 1   11   20   20 o   39.226   1.5270   15.398   1.1965   15.114   1.6466   15.715   1.7417   38.844   2.1195   39.607   2.1987 -0.7630157 3.053913 
1 1 1   11   20   21 f   53.238   1.1818   28.444   1.2553   29.930   1.7478   26.860   1.8040   54.681   1.5982   51.795   1.7414 2.885792 2.363608 
1 1 1   11   20   22 o  136.380   1.0553  186.175   2.8774  186.460   4.0210  185.875   4.1194  136.488   1.4730  136.271   1.5115 0.2177429 2.110535 
1 1 1   11   20   23 o   73.360   0.9693   53.768   1.4207   55.888   2.0678   51.871   1.9554   74.727   1.3835   71.992   1.3580 2.734573 1.938667 
1 1 1   11   20   24 o   50.225   1.0973   25.279   1.1011   26.095   1.5405   24.426   1.5744   51.056   1.5086   49.394   1.5937 1.662571 2.194522 
1 1 1   11   20   25 o   97.950   0.8303   96.006   1.6264   97.799   2.3063   94.233   2.2938   98.860   1.1665   97.040   1.1819 1.820251 1.660559 
1 1 1   11   20   26 o  111.862   0.8543  125.281   1.9060  125.938   2.6043  124.523   2.7970  112.181   1.1608  111.543   1.2538 0.6384354 1.708595 
1 1 1   11   20   27 o   52.120   0.9644   27.175   1.0050   26.473   1.3981   27.926   1.4456   51.424   1.3594   52.816   1.3685 -1.391972 1.928900 
1 1 1   11   20   28 o   43.531   1.0851   18.996   0.9435   20.080   1.3323   17.905   1.3362   44.780   1.4876   42.281   1.5801 2.498306 2.170192 
1 1 1   11   20   29 o   33.785   1.2942   11.444   0.8742   11.240   1.2458   11.642   1.2270   33.487   1.8601   34.083   1.8000 -0.5961418 2.588471 
1 1 1   11   20   30 o   97.184   0.8429   94.647   1.6308   93.436   2.4168   95.659   2.2097   96.607   1.2508   97.760   1.1302 -1.152710 1.685784 
1 1 1   11   20   31 o   49.339   0.9588   24.353   0.9443   24.780   1.3832   23.981   1.2924   49.741   1.3904   48.936   1.3205 0.8049889 1.917514 
1 1 1   11   20   32 o   89.076   0.7638   79.441   1.3605   78.479   1.9355   80.380   1.9129   88.542   1.0930   89.610   1.0673 -1.067940 1.527657 
1 1 1   11   20   33 o   66.803   0.7967   44.734   1.0620   43.821   1.5457   45.551   1.4617   66.153   1.1682   67.453   1.0835 -1.299622 1.593329 
1 1 1   11   20   34 o   29.437   1.2431   8.6833   0.7314   9.1203   1.0548   8.2786   1.0150   30.150   1.7493   28.724   1.7668 1.425825 2.486278 
1 1 1   11   20   35 o   45.391   0.8417   20.580   0.7629   21.687   1.1178   19.614   1.0439   46.530   1.2011   44.252   1.1796 2.278942 1.683463 
1 1 1   11   20   36 o   31.612   1.0222   10.031   0.6452   9.7937   0.9334   10.249   0.8929   31.250   1.4934   31.974   1.3963 -0.7241364 2.044461 
1 1 1   11   20   37 f   50.373   0.7009   25.411   0.7058   25.409   1.0130   25.413   0.9840   50.369   1.0056   50.376   0.9766 -0.6893158E-02 1.401813 
1 1 1   11   20   38 o   63.666   0.6142   40.594   0.7819   39.773   1.1096   41.404   1.1020   63.025   0.8803   64.306   0.8568 -1.281319 1.228425 
1 1 1   11   20   39 o   18.656   1.3819   3.5079   0.5150   3.5887   0.7161   3.4214   0.7412   18.883   1.8962   18.430   2.0109 0.4530392 2.763870 
1 1 1   11   20   40 o   39.974   0.6980   16.019   0.5578   15.609   0.7926   16.421   0.7853   39.467   1.0041   40.482   0.9699 -1.015575 1.396048 
1 1 1   11   20   41 o   22.814   1.0453   5.2551   0.4746   5.8069   0.6672   4.6902   0.6751   24.039   1.3878   21.590   1.5634 2.448849 2.090517 
1 1 1   11   20   42 o   25.696   0.8417   6.6289   0.4324   6.6655   0.6215   6.5946   0.6020   25.763   1.2061   25.629   1.1744 0.1345215 1.683461 
1 1 1   11   20   43 o   12.158   1.6551   1.5539   0.3874   1.5100   0.5557   1.5954   0.5404   11.975   2.4049   12.341   2.2748 -0.3662472 3.310291 
1 1 1   11   20   44 o   9.2909   1.8703   0.8912   0.3665   1.1219   0.5460   0.7020   0.4943   10.261   2.6445   8.3205   2.6456 1.940695 3.740661 
1 1 1   11   20   45 o   26.275   0.6447   6.9402   0.3377   7.0626   0.4624   6.8003   0.4945   26.528   0.8716   26.022   0.9501 0.5060081 1.289344 
1 1 1   11   20   46 o   15.524   0.9085   2.4601   0.2763   2.5941   0.3625   2.2742   0.4269   16.051   1.1294   14.998   1.4233 1.052558 1.816929 
1 1 1   11   20   47 o   6.6273   1.5942   0.4272   0.2522   0.4798   0.3266   0.3495   0.3969   6.8396   2.1469   6.4150   2.3572 0.4246135 3.188396 
1 1 1   11   20   48 o   12.119   1.0852   1.5685   0.2386   1.6917   0.2899   1.3100   0.4200   12.943   1.1198   11.294   1.8593 1.648837 2.170439 
1 1 1   11   20   49 o   5.4682   1.4507   0.2362   0.2188   0.3311   0.2803   0.0884   0.3500   5.8530   1.9961   5.0833   2.1058 0.7696619 2.901481 
1 1 1   11   20   50 o   29.294   0.3755   8.5914   0.2128   8.5438   0.2684   8.6721   0.3492   29.196   0.4596   29.392   0.5940 -0.1957817 0.7510490 
1 1 1   11   20   51 o   7.4135   1.3846   0.5968   0.2196   0.8462   0.3087   0.3412   0.3125   8.8642   1.8037   5.9628   2.1013 2.901390 2.769260 
1 1 1   11   20   52 o   18.597   0.5846   3.4845   0.2171   3.6923   0.3175   3.3019   0.2976   19.115   0.8304   18.078   0.8231 1.037264 1.169251 
1 1 1   11   20   53 o   10.823   0.6795   1.2207   0.1420   1.3317   0.1841   1.0574   0.2232   11.473   0.8021   10.172   1.0969 1.301024 1.358938 
1 1 1   11   20   54 o   5.8768   1.1431   0.3726   0.1385   0.3264   0.1873   0.4284   0.2057   5.4993   1.6045   6.2543   1.6285 -0.7549968 2.286135 
1 1 1   11   20   55 o   8.6874   0.6939   0.7715   0.1177   0.7596   0.1505   0.7902   0.1888   8.6254   0.8725   8.7493   1.0792 -0.1239853 1.387761 
1 1 1   11   20   56 o   4.5230   1.0584   0.2095   0.1095   0.1858   0.1406   0.2461   0.1747   4.2418   1.4135   4.8043   1.5758 -0.5625310 2.116831 
1 1 1   11   20   57 o   6.5425   0.7518   0.4677   0.0886   0.4946   0.1089   0.4149   0.1524   6.9464   0.7839   6.1385   1.2831 0.8079538 1.503658 
1 1 1   11   20   58 o   8.7880   0.5564   0.9744   0.0523   1.0188   0.0553   0.5949   0.1618   10.075   0.2746   7.5011   1.0783 2.573688 1.112727 
1 1 1   11   20   59 o   14.441   0.1656   2.0278   0.0446   1.9234   0.0534   2.2683   0.0810   13.854   0.1926   15.029   0.2695 -1.175480 0.3312176 
1 1 1   11   20   60 o   12.971   0.5088   1.8388   0.1202   1.4717   0.2064   2.0275   0.1479   11.832   0.8721   14.109   0.5243 -2.276839 1.017549 
1 1 1   11   20   61 o   4.0917   1.0593   0.1839   0.1114   0.2079   0.1770   0.1682   0.1434   4.2685   1.5734   3.9148   1.4187 0.3536162 2.118557 
1 1 1   11   20   62 o   2.5558   0.8182  -0.0485   0.0934  -0.1396   0.1375   0.0295   0.1272   2.2595   1.0808   2.8521   1.2287 -0.5926576 1.636397 
1 1 1   11   20   63 o   4.3976   0.9563   0.2220   0.0938   0.3678   0.1536   0.1354   0.1184   5.3302   1.4164   3.4650   1.2852 1.865186 1.912526 
1 1 1   11   20   64 o   6.9604   0.6515   0.5833   0.0782   0.4008   0.1292   0.6889   0.0983   5.8042   1.1537   8.1167   0.6054 -2.312445 1.302922 
1 1 1   11   20   65 o   3.6151   0.9196   0.1395   0.0916   0.2382   0.1303   0.0433   0.1287   4.3279   1.3560   2.9022   1.2426 1.425735 1.839247 
1 1 1   11   20   66 o   7.7390   0.5275   0.6431   0.0808   0.7516   0.1149   0.5371   0.1135   8.4287   0.6816   7.0493   0.8052 1.379422 1.054955 
1 1 1   11   20   67 o   3.3036   0.7859   0.1161   0.0549   0.1071   0.0629   0.1450   0.1130   3.0751   0.9373   3.5321   1.2618 -0.4570389 1.571830 
1 1 1   11   20   68 o   2.5840   0.7466   0.0236   0.0665  -0.0551   0.0941   0.1021   0.0941   2.0646   0.9567   3.1034   1.1465 -1.038825 1.493251 
1 1 1   11   20   69 o   2.8313   0.7581   0.0781   0.0590   0.0762   0.0848   0.0798   0.0821   2.8217   1.0773   2.8409   1.0669 -0.1919341E-01 1.516200 
1 1 1   11   20   70 o   3.1902   0.6696   0.1116   0.0516   0.0353   0.0745   0.1820   0.0716   2.3859   0.9778   3.9945   0.9151 -1.608584 1.339189 
1 1 1   11   20   71 o   4.8604   0.4356   0.2489   0.0420   0.2684   0.0578   0.2271   0.0612   5.0795   0.5694   4.6413   0.6595 0.4382343 0.8712845 
1 1 1   11   21    0 f  145.791   1.0644  212.676   4.3879  212.676   4.3879  212.676   4.3879  145.791   1.5052  145.791   1.5052 0.000000 0.000000 
1 1 1   11   21    1 o  180.424   1.1364  325.698   4.0973  326.612   5.9175  324.857   5.6788  180.665   1.6377  180.183   1.5758 0.4818268 2.272744 
1 1 1   11   21    2 o   58.835   1.3613   34.506   1.5985   37.254   2.3490   32.135   2.1817   61.008   1.9251   56.662   1.9252 4.346390 2.722573 
1 1 1   11   21    3 o  117.578   1.0004  138.262   2.3520  135.904   3.2830  140.747   3.3713  116.549   1.4084  118.607   1.4212 -2.057922 2.000857 
1 1 1   11   21    4 o   18.031   3.6540   3.3763   1.4161   2.4363   2.1125   4.1434   1.9084   16.162   5.4795   19.900   4.8357 -3.737896 7.308093 
1 1 1   11   21    5 o   19.290   3.4414   3.8956   1.3453   2.9970   1.9075   4.7851   1.8977   17.173   5.1491   21.407   4.5671 -4.233875 6.882728 
1 1 1   11   21    6 o   91.600   1.1787   83.949   2.1586   87.356   3.0767   80.645   3.0292   93.431   1.6465   89.769   1.6872 3.662262 2.357488 
1 1 1   11   21    7 o  115.400   0.9850  133.226   2.2732  135.128   3.2329  131.366   3.1970  116.214   1.3909  114.585   1.3950 1.629013 1.969965 
1 1 1   11   21    8 o   70.906   1.2110   50.542   1.7004   52.064   2.2711   48.601   2.5651   72.131   1.5743   69.682   1.8406 2.449226 2.422025 
1 1 1   11   21    9 o  115.269   0.9696  132.894   2.2349  136.518   3.1915  129.406   3.1307  116.810   1.3661  113.727   1.3764 3.083778 1.939285 
1 1 1   11   21   10 o   18.021   3.3502   3.3747   1.2585   4.4779   1.7795   2.2706   1.7802   20.705   4.4263   15.336   5.0301 5.369013 6.700366 
1 1 1   11   21   11 o   40.664   1.6158   16.562   1.3139   16.718   1.8521   16.405   1.8644   40.857   2.2666   40.471   2.3033 0.3853645 3.231506 
1 1 1   11   21   12 o  106.496   1.0544  113.569   2.2428  111.804   3.2420  115.189   3.1060  105.700   1.5336  107.292   1.4474 -1.592659 2.108785 
1 1 1   11   21   13 o  140.080   0.9911  196.381   2.7762  193.734   3.9463  198.974   3.9063  139.144   1.4181  141.016   1.3851 -1.871338 1.982246 
1 1 1   11   21   14 o  109.094   0.9727  119.068   2.1220  120.365   3.0292  117.819   2.9734  109.677   1.3810  108.511   1.3701 1.165443 1.945301 
1 1 1   11   21   15 o   97.996   0.9672   96.088   1.8955   94.293   2.6710   97.909   2.6903   97.073   1.3758   98.918   1.3599 -1.844383 1.934425 
1 1 1   11   21   16 o   84.928   0.9809   72.174   1.6660   72.971   2.3651   71.388   2.3473   85.394   1.3848   84.462   1.3896 0.9315643 1.961767 
1 1 1   11   21   17 o  120.969   0.9553  146.441   2.3111  145.405   3.2707  147.473   3.2660  120.542   1.3567  121.397   1.3452 -0.8550034 1.910506 
1 1 1   11   21   18 o  186.754   1.3575  348.785   5.0552  355.673   7.4726  342.972   6.8644  188.443   1.9827  185.066   1.8546 3.376572 2.714906 
1 1 1   11   21   19 o  115.038   1.0212  132.185   2.3445  136.396   3.4504  128.574   3.1955  116.734   1.4779  113.342   1.4097 3.391922 2.042376 
1 1 1   11   21   20 o   53.000   1.2674   28.148   1.3406   28.418   1.8418   27.843   1.9550   53.274   1.7286   52.726   1.8539 0.5475349 2.534792 
1 1 1   11   21   21 o  131.442   0.9983  172.762   2.6231  178.396   3.7835  167.548   3.6400  133.503   1.4170  129.381   1.4067 4.122070 1.996659 
1 1 1   11   21   22 o   70.123   1.2023   49.123   1.6719   50.133   2.5471   48.359   2.2161   70.749   1.8001   69.498   1.5943 1.250839 2.404669 
1 1 1   11   21   23 o   67.284   1.0447   45.321   1.4058   45.897   1.9951   44.753   1.9812   67.709   1.4733   66.859   1.4816 0.8499069 2.089437 
1 1 1   11   21   24 o   48.101   1.0881   23.197   1.0442   23.624   1.4344   22.717   1.5229   48.574   1.4766   47.628   1.5987 0.9458809 2.176259 
1 1 1   11   21   25 o   13.972   2.9412   1.9503   0.9268   2.7777   1.2983   1.0908   1.3233   16.266   4.0110   11.678   4.3028 4.587502 5.882340 
1 1 1   11   21   26 o   67.259   0.9277   45.276   1.2476   44.760   1.7424   45.819   1.7873   66.867   1.3029   67.651   1.3210 -0.7847824 1.855391 
1 1 1   11   21   27 f   34.998   1.3507   12.291   0.9443   12.579   1.3128   11.983   1.3592   35.425   1.8529   34.570   1.9658 0.8553009 2.701450 
1 1 1   11   21   28 o   58.763   0.9007   34.570   1.0585   34.786   1.5071   34.359   1.4869   58.944   1.2784   58.581   1.2691 0.3628807 1.801407 
1 1 1   11   21   29 f   15.035   2.7488   2.3727   0.8442   2.9233   1.1954   1.8248   1.1924   16.682   3.6818   13.388   4.0827 3.294005 5.497610 
1 1 1   11   21   30 o   59.712   0.8805   35.710   1.0514   36.325   1.4837   35.091   1.4901   60.229   1.2317   59.196   1.2586 1.033813 1.760998 
1 1 1   11   21   31 o   87.650   0.7747   76.920   1.3580   77.337   1.9137   76.497   1.9274   87.890   1.0887   87.410   1.1025 0.4800949 1.549458 
1 1 1   11   21   32 o  142.384   0.8987  203.179   2.5577  206.414   3.5748  199.787   3.6609  143.551   1.2451  141.218   1.2962 2.333176 1.797362 
1 1 1   11   21   33 o   23.979   1.3475   5.7748   0.6461   5.7524   0.9231   5.7963   0.9046   23.932   1.9286   24.026   1.8826 -0.9365845E-01 2.695080 
1 1 1   11   21   34 o   60.012   0.6839   36.026   0.8204   36.941   1.1852   35.185   1.1367   60.742   0.9756   59.283   0.9587 1.459518 1.367814 
1 1 1   11   21   35 o   76.463   0.6441   58.541   0.9849   58.259   1.4016   58.816   1.3844   76.281   0.9187   76.646   0.9031 -0.3656158 1.288252 
1 1 1   11   21   36 o   75.390   0.6987   56.757   1.0237   57.644   1.6627   56.215   1.2991   75.849   1.0961   74.931   0.8668 0.9181366 1.397410 
1 1 1   11   21   37 o   45.748   0.6906   20.975   0.6316   20.434   0.8995   21.501   0.8871   45.165   0.9958   46.332   0.9573 -1.167274 1.381288 
1 1 1   11   21   38 o   29.046   0.9322   8.4879   0.5398   8.1438   0.7859   8.7952   0.7427   28.483   1.3796   29.610   1.2541 -1.126999 1.864409 
1 1 1   11   21   39 o   45.273   0.6416   20.543   0.5806   20.318   0.8312   20.757   0.8115   45.030   0.9229   45.517   0.8914 -0.4867287 1.283124 
1 1 1   11   21   40 o   36.974   0.6789   13.698   0.5019   14.072   0.7201   13.345   0.6999   37.465   0.9610   36.483   0.9592 0.9814110 1.357826 
1 1 1   11   21   41 f   10.151   1.9909   1.0896   0.4192   1.1802   0.5800   0.9905   0.6065   10.547   2.7293   9.7553   2.8992 0.7914801 3.981782 
1 1 1   11   21   42 o   26.714   0.7696   7.1579   0.4108   7.3405   0.5974   6.9942   0.5657   27.036   1.1049   26.393   1.0717 0.6422157 1.539284 
1 1 1   11   21   43 o   7.1554   1.9199   0.3879   0.3802   0.2393   0.5963   0.4898   0.4936   6.9155   2.7909   7.3954   2.6372 -0.4798722 3.839782 
1 1 1   11   21   44 o   11.626   1.4970   1.4418   0.3339   1.0586   0.4811   1.7978   0.4637   9.9462   2.4347   13.306   1.7424 -3.360044 2.994005 
1 1 1   11   21   45 o   18.058   0.8717   3.3283   0.3111   2.8894   0.4542   3.7162   0.4270   16.908   1.3432   19.207   1.1114 -2.299137 1.743380 
1 1 1   11   21   46 f   8.2307   1.7484   0.7041   0.3186   0.4953   0.4438   0.9262   0.4577   7.2014   2.5072   9.2601   2.4377 -2.058692 3.496890 
1 1 1   11   21   47 o   4.9208   1.4078   0.0547   0.2333   0.2815   0.3134  -0.2272   0.3495   5.7292   2.0956   4.1124   1.8805 1.616797 2.815672 
1 1 1   11   21   48 o   7.5637   1.2892   0.6437   0.2128   0.9309   0.2779   0.2359   0.3311   9.5521   1.4544   5.5753   2.1290 3.976820 2.578354 
1 1 1   11   21   49 o   31.130   0.3593   9.7542   0.2210   9.9495   0.2922   9.4934   0.3377   31.503   0.4638   30.757   0.5489 0.7462101 0.7186341 
1 1 1   11   21   50 o   25.077   0.3714   6.2948   0.1804   6.2416   0.2280   6.3841   0.2952   24.947   0.4569   25.207   0.5855 -0.2598515 0.7427393 
1 1 1   11   21   51 o   13.137   0.6424   1.7870   0.1626   1.9157   0.2088   1.5885   0.2593   13.778   0.7576   12.496   1.0376 1.281723 1.284743 
1 1 1   11   21   52 o   17.172   0.4556   2.9955   0.1513   3.0685   0.1922   2.8767   0.2452   17.467   0.5502   16.876   0.7264 0.5905323 0.9112134 
1 1 1   11   21   53 o   4.0148   1.1625   0.0277   0.1463  -0.0639   0.1804   0.2034   0.2499   3.1326   1.4008   4.8969   1.8556 -1.764310 2.324972 
1 1 1   11   21   54 o   8.5752   1.0076   0.8025   0.1654   0.6584   0.2411   0.9306   0.2274   7.7018   1.6165   9.4486   1.2031 -1.746848 2.015110 
1 1 1   11   21   55 o   9.6924   0.5849   0.9612   0.1074   0.9600   0.1323   0.9634   0.1839   9.7201   0.6808   9.6648   0.9514 0.5527115E-01 1.169891 
1 1 1   11   21   56 o   19.138   0.3637   3.7263   0.1383   3.4407   0.2024   3.9762   0.1894   18.431   0.5492   19.845   0.4771 -1.413275 0.7274686 
1 1 1   11   21   57 o   12.692   0.3033   1.6045   0.0626   1.5894   0.0703   1.6630   0.1379   12.582   0.2792   12.802   0.5385 -0.2195225 0.6065189 
1 1 1   11   21   58 o   4.6935   0.8642   0.2512   0.0814   0.2683   0.1056   0.2260   0.1279   4.9190   1.1010   4.4681   1.3322 0.4509254 1.728320 
1 1 1   11   21   59 o   4.1768   0.8651   0.2086   0.0803   0.2567   0.0983   0.1120   0.1392   4.8050   1.0514   3.5485   1.3740 1.256552 1.730137 
1 1 1   11   21   60 o   15.183   0.1566   2.3308   0.0448   2.3634   0.0551   2.2671   0.0770   15.352   0.1796   15.014   0.2565 0.3379164 0.3131118 
1 1 1   11   21   61 o   7.3391   0.8068   0.6516   0.1028   0.5298   0.1797   0.7110   0.1253   6.5083   1.4197   8.1700   0.7671 -1.661761 1.613635 
1 1 1   11   21   62 o   3.6908   1.0075   0.1551   0.1052   0.1716   0.1573   0.1417   0.1416   3.8076   1.4634   3.5740   1.3853 0.2336702 2.015076 
1 1 1   11   21   63 o   2.7255   0.8643  -0.0063   0.0948   0.0098   0.1552  -0.0159   0.1196   2.9290   1.3047   2.5219   1.1338 0.4070668 1.728509 
1 1 1   11   21   64 o   7.1689   0.6599   0.6466   0.0773   0.3814   0.1309   0.7890   0.0959   5.6180   1.1999   8.7198   0.5497 -3.101734 1.319799 
1 1 1   11   21   65 o   5.1069   0.7379   0.2943   0.0699   0.3369   0.1199   0.2723   0.0860   5.3001   1.1625   4.9138   0.9091 0.3863516 1.475771 
1 1 1   11   21   66 o   5.8090   0.5511   0.3843   0.0442   0.3374   0.1073   0.3939   0.0485   5.4009   1.0308   6.2172   0.3903 -0.8163519 1.102163 
1 1 1   11   21   67 o   2.2233   0.7121  -0.0314   0.0685  -0.0542   0.0944  -0.0059   0.0996   2.0722   0.9595   2.3743   1.0524 -0.3021212 1.424142 
1 1 1   11   21   68 o   5.8266   0.4877   0.3646   0.0559   0.4086   0.0761   0.3132   0.0824   6.2489   0.6092   5.4044   0.7619 0.8445697 0.9754852 
1 1 1   11   21   69 o   3.0779   0.7413   0.1056   0.0548   0.1143   0.0754   0.0957   0.0799   3.1715   1.0350   2.9843   1.0615 0.1872156 1.482580 
1 1 1   11   21   70 o   4.1223   0.5675   0.1839   0.0456   0.1388   0.0613   0.2401   0.0684   3.4958   0.8772   4.7489   0.7202 -1.253071 1.134927 
1 1 1   11   22    0 o   10.653   4.1060   1.6224   1.7291   1.6224   1.7291   1.6224   1.7291   10.653   5.8068   10.653   5.8068 0.000000 0.000000 
1 1 1   11   22    1 o  119.517   0.9591  142.923   2.2926  143.179   3.2434  142.667   3.2412  119.624   1.3557  119.410   1.3572 0.2143250 1.918265 
1 1 1   11   22    2 o   17.687   3.3966   3.2269   1.2484   3.9977   1.7963   2.5067   1.7362   19.540   4.6562   15.835   4.9464 3.704459 6.793124 
1 1 1   11   22    3 o  109.462   1.0166  119.895   2.2256  120.262   3.1497  119.530   3.1452  109.629   1.4365  109.295   1.4388 0.3339157 2.033183 
1 1 1   11   22    4 o  144.455   0.9889  208.752   2.8565  206.745   3.9903  210.862   4.0910  143.743   1.3880  145.166   1.4091 -1.423050 1.977869 
1 1 1   11   22    5 o  157.435   1.0468  247.912   3.2913  245.964   4.5250  250.101   4.7961  156.781   1.4431  158.089   1.5169 -1.307617 2.093686 
1 1 1   11   22    6 o  132.433   0.9649  175.470   2.5554  174.265   3.5835  176.717   3.6450  131.971   1.3577  132.895   1.3714 -0.9245453 1.929766 
1 1 1   11   22    7 o  113.387   1.0077  128.608   2.2647  128.333   3.0062  128.969   3.4437  113.252   1.3272  113.522   1.5167 -0.2706451 2.015442 
1 1 1   11   22    8 o  160.630   1.0605  258.201   3.4067  259.362   4.8435  257.065   4.7925  160.987   1.5043  160.273   1.4951 0.7135620 2.120910 
1 1 1   11   22    9 o   72.746   1.0204   52.945   1.4843   54.599   2.1145   51.339   2.0841   73.866   1.4313   71.626   1.4548 2.240074 2.040882 
1 1 1   11   22   10 o   62.466   1.1043   39.020   1.3790   37.708   1.9186   40.422   1.9834   61.380   1.5629   63.551   1.5605 -2.170998 2.208581 
1 1 1   11   22   11 o  128.068   0.9354  164.103   2.3958  165.548   3.4125  162.698   3.3644  128.624   1.3265  127.513   1.3192 1.111702 1.870854 
1 1 1   11   22   12 o   48.586   1.2480   23.633   1.2126   23.522   1.7021   23.747   1.7278   48.471   1.7558   48.701   1.7739 -0.2304955 2.495950 
1 1 1   11   22   13 o   81.405   0.9573   66.160   1.5555   68.651   2.2882   64.020   2.1210   82.824   1.3813   79.985   1.3259 2.839455 1.914685 
1 1 1   11   22   14 o   42.592   1.3439   18.165   1.1446   18.025   1.6040   18.310   1.6338   42.425   1.8904   42.758   1.9105 -0.3333969 2.687716 
1 1 1   11   22   15 o  112.940   0.9653  127.478   2.1757  125.110   2.9682  130.226   3.1985  111.811   1.3273  114.069   1.4020 -2.258148 1.930646 
1 1 1   11   22   16 o   62.500   1.0200   39.092   1.2748   39.547   1.8180   38.651   1.7881   62.857   1.4462   62.142   1.4387 0.7155876 2.039906 
1 1 1   11   22   17 o   36.482   1.4441   13.325   1.0522   12.382   1.4675   14.323   1.5096   35.153   2.0873   37.811   1.9962 -2.658497 2.888209 
1 1 1   11   22   18 o  103.073   0.9407  106.425   1.9360  108.170   2.6744  104.503   2.8063  103.964   1.2862  102.181   1.3732 1.782776 1.881489 
1 1 1   11   22   19 o   58.407   1.0694   34.084   1.2468   35.213   1.8317   33.109   1.7020   59.305   1.5443   57.509   1.4798 1.796745 2.138837 
1 1 1   11   22   20 o   65.989   0.9480   43.559   1.2505   41.591   1.7465   45.630   1.7912   64.459   1.3547   67.518   1.3264 -3.058983 1.895976 
1 1 1   11   22   21 o   64.099   1.0620   41.209   1.3587   39.782   1.9633   42.520   1.8822   63.029   1.5575   65.169   1.4441 -2.139343 2.123943 
1 1 1   11   22   22 o   92.971   1.0327   86.588   1.9193   88.926   2.7008   84.203   2.7279   94.242   1.4329   91.701   1.4874 2.541336 2.065350 
1 1 1   11   22   23 o  147.625   1.1118  218.215   3.2815  220.482   4.7115  216.079   4.5732  148.367   1.5878  146.883   1.5567 1.484528 2.223612 
1 1 1   11   22   24 o  111.018   1.1627  123.496   2.5809  120.440   3.6506  126.550   3.6494  109.642   1.6648  112.394   1.6235 -2.752068 2.325338 
1 1 1   11   22   25 o   44.180   1.5203   19.287   1.3135   18.252   1.6703   20.964   2.1264   42.662   1.9575   45.697   2.3267 -3.034252 3.040611 
1 1 1   11   22   26 o   88.308   0.9952   78.176   1.7560   80.775   2.4607   75.480   2.5066   89.808   1.3700   86.808   1.4438 3.000496 1.990318 
1 1 1   11   22   27 f   33.833   1.5595   11.467   1.0518   11.180   1.4234   11.813   1.5610   33.371   2.1326   34.295   2.2759 -0.9232979 3.118917 
1 1 1   11   22   28 o   95.901   0.8156   92.084   1.5640   92.080   2.1896   92.087   2.2346   95.900   1.1416   95.902   1.1651 -0.1457214E-02 1.631155 
1 1 1   11   22   29 o   96.046   0.7725   92.153   1.4772   90.287   1.9874   94.458   2.2081   94.967   1.0463   97.125   1.1367 -2.158829 1.544985 
1 1 1   11   22   30 o   77.928   0.7313   60.812   1.1395   62.489   1.6114   59.134   1.6115   79.005   1.0198   76.852   1.0484 2.152550 1.462623 
1 1 1   11   22   31 o   93.345   0.7246   87.236   1.3523   87.075   1.8868   87.406   1.9393   93.258   1.0116   93.432   1.0378 -0.1739578 1.449270 
1 1 1   11   22   32 o   42.842   0.8495   18.389   0.7279   18.476   1.0262   18.301   1.0325   42.945   1.1948   42.739   1.2080 0.2052460 1.699038 
1 1 1   11   22   33 o   75.081   0.6627   56.443   0.9951   56.261   1.4036   56.628   1.4110   74.959   0.9363   75.203   0.9381 -0.2441025 1.325373 
1 1 1   11   22   34 f   76.933   0.6322   59.270   0.9724   59.040   1.3928   59.489   1.3582   76.786   0.9069   77.080   0.8811 -0.2944565 1.264423 
1 1 1   11   22   35 o   45.823   0.7119   20.992   0.6518   22.077   0.9477   20.018   0.8979   46.944   1.0094   44.702   1.0043 2.242661 1.423874 
1 1 1   11   22   36 o   31.838   0.8712   10.157   0.5544   10.646   0.7976   9.6998   0.7712   32.580   1.2240   31.097   1.2400 1.483032 1.742361 
1 1 1   11   22   37 o   33.781   0.8123   11.449   0.5475   11.417   0.8025   11.477   0.7487   33.733   1.1895   33.829   1.1066 -0.9626389E-01 1.624673 
1 1 1   11   22   38 o   23.783   1.0227   5.6744   0.4849   5.8554   0.7198   5.5240   0.6560   24.125   1.4918   23.441   1.3993 0.6841202 2.045354 
1 1 1   11   22   39 o   29.931   0.7921   9.0266   0.4715   8.6191   0.6953   9.3736   0.6417   29.297   1.1867   30.566   1.0496 -1.269333 1.584269 
1 1 1   11   22   40 o   16.487   1.2774   2.7489   0.4210   2.8322   0.5935   2.6644   0.5973   16.742   1.7726   16.232   1.8400 0.5099602 2.554888 
1 1 1   11   22   41 o   26.685   0.7772   7.1810   0.4133   6.5744   0.5907   7.7625   0.5784   25.571   1.1550   27.800   1.0403 -2.228937 1.554390 
1 1 1   11   22   42 o   15.056   1.2953   2.3050   0.3845   2.2964   0.5952   2.3112   0.5036   15.011   1.9827   15.101   1.6674 -0.8979321E-01 2.590645 
1 1 1   11   22   43 o   24.390   0.7163   5.9867   0.3482   5.9324   0.5131   6.0332   0.4740   24.282   1.0565   24.499   0.9675 -0.2175694 1.432548 
1 1 1   11   22   44 o   20.655   0.7792   4.2988   0.3196   4.3149   0.4820   4.2862   0.4269   20.679   1.1653   20.630   1.0345 0.4936218E-01 1.558308 
1 1 1   11   22   45 o   14.383   1.0710   2.0994   0.3068   2.0408   0.4134   2.1713   0.4579   14.169   1.4586   14.597   1.5686 -0.4276333 2.142016 
1 1 1   11   22   46 o   29.924   0.4829   8.9663   0.2885   9.4210   0.4234   8.5722   0.3942   30.629   0.6911   29.219   0.6745 1.409424 0.9657089 
1 1 1   11   22   47 o   37.729   0.4095   14.236   0.3077   14.804   0.4600   13.775   0.4140   38.404   0.5989   37.054   0.5586 1.350304 0.8189600 
1 1 1   11   22   48 o   17.566   0.5712   3.1322   0.1935   3.1932   0.2447   3.0305   0.3162   17.815   0.6868   17.316   0.9129 0.4997807 1.142398 
1 1 1   11   22   49 o   17.884   0.5128   3.2341   0.1790   3.2752   0.2301   3.1713   0.2848   18.044   0.6377   17.725   0.8034 0.3190403 1.025681 
1 1 1   11   22   50 o   11.673   0.7304   1.4141   0.1653   1.5151   0.2142   1.2654   0.2600   12.228   0.8758   11.119   1.1692 1.109570 1.460862 
1 1 1   11   22   51 o   4.6583   1.1816   0.1842   0.1514   0.3133   0.2001   0.0114   0.2315   5.4261   1.6758   3.8905   1.6662 1.535537 2.363194 
1 1 1   11   22   52 o   21.670   0.2871   4.6476   0.1085   4.5789   0.1253   4.8536   0.2169   21.376   0.2930   21.965   0.4938 -0.5891418 0.5741596 
1 1 1   11   22   53 o   6.7259   0.9788   0.4888   0.1256   0.4626   0.1630   0.5272   0.1972   6.5348   1.2931   6.9171   1.4696 -0.3823457 1.957510 
1 1 1   11   22   54 o   19.599   0.2838   4.0587   0.0950   4.2623   0.1106   3.4839   0.1859   20.618   0.2682   18.580   0.5002 2.038074 0.5675442 
1 1 1   11   22   55 o   5.7525   1.0196   0.3800   0.1105   0.3939   0.1312   0.3461   0.2049   6.0223   1.1312   5.4826   1.6968 0.5396390 2.039248 
1 1 1   11   22   56 o   5.2495   1.1502   0.3225   0.1341   0.2805   0.2001   0.3567   0.1807   4.9706   1.6866   5.5285   1.5644 -0.5578828 2.300366 
1 1 1   11   22   57 o   4.8935   0.8970   0.2715   0.0868   0.2702   0.1099   0.2735   0.1415   4.9184   1.1391   4.8685   1.3860 0.4991579E-01 1.794061 
1 1 1   11   22   58 o   9.8482   0.3238   0.9994   0.0518   1.0107   0.0585   0.9583   0.1118   10.023   0.2919   9.6738   0.5780 0.3487015 0.6475768 
1 1 1   11   22   59 o   3.2160   0.8587   0.0814   0.0829   0.1694   0.1143  -0.0160   0.1203   3.8444   1.2747   2.5876   1.1507 1.256833 1.717306 
1 1 1   11   22   60 o   2.8097   0.8584   0.0089   0.0946  -0.1111   0.1491   0.0897   0.1223   2.4483   1.1545   3.1711   1.2706 -0.7228825 1.716826 
1 1 1   11   22   61 o   7.2767   0.7736   0.6149   0.1027   0.6234   0.1270   0.5989   0.1748   7.5703   0.8388   6.9832   1.3001 0.5871487 1.547153 
1 1 1   11   22   62 o   2.7811   0.8881  -0.0134   0.1006   0.0159   0.1696  -0.0293   0.1249   3.0517   1.3614   2.5106   1.1408 0.5411267 1.776188 
1 1 1   11   22   63 o   4.6892   0.8673   0.2783   0.0829   0.2236   0.1322   0.3136   0.1063   4.1977   1.3707   5.1807   1.0629 -0.9829612 1.734555 
1 1 1   11   22   64 o   5.9598   0.5798   0.3491   0.0650   0.2852   0.0775   0.5012   0.1195   5.1616   0.7506   6.7580   0.8839 -1.596316 1.159577 
1 1 1   11   22   65 o   3.4220   0.8541   0.1178   0.0792   0.2162   0.1154   0.0301   0.1088   4.1734   1.2693   2.6705   1.1431 1.502886 1.708205 
1 1 1   11   22   66 o   2.2963   0.7326  -0.0278   0.0722  -0.0666   0.1046   0.0076   0.0998   2.1388   0.9979   2.4537   1.0729 -0.3148732 1.465218 
1 1 1   11   22   67 o   2.2487   0.6986  -0.0405   0.0658   0.0607   0.0958  -0.1312   0.0907   2.7708   1.1184   1.7266   0.8376 1.044182 1.397217 
1 1 1   11   22   68 o   3.6584   0.7127   0.1573   0.0557   0.1086   0.0806   0.2018   0.0771   3.1197   1.0700   4.1971   0.9416 -1.077431 1.425370 
1 1 1   11   22   69 o   3.6449   0.6741   0.1535   0.0500   0.1332   0.0713   0.1732   0.0702   3.3952   0.9894   3.8947   0.9158 -0.4995019 1.348247 
1 1 1   11   23    0 o   44.492   1.3829   19.924   1.7330   19.924   1.7330   19.924   1.7330   44.492   1.9556   44.492   1.9556 0.000000 0.000000 
1 1 1   11   23    1 o  221.012   1.2764  488.468   5.6107  494.693   8.4136  483.483   7.5293  222.265   1.8927  219.760   1.7131 2.505707 2.552828 
1 1 1   11   23    2 o   49.349   1.2760   24.385   1.2593   24.735   1.7793   24.035   1.7826   49.703   1.7899   48.994   1.8191 0.7091789 2.552057 
1 1 1   11   23    3 o   44.335   1.3722   19.701   1.2158   20.420   1.7088   18.963   1.7301   45.157   1.8920   43.513   1.9880 1.643536 2.744466 
1 1 1   11   23    4 o   38.903   1.5030   15.177   1.1683   15.788   1.6406   14.548   1.6640   39.700   2.0662   38.106   2.1834 1.594006 3.006048 
1 1 1   11   23    5 o   56.909   1.1783   32.103   1.3333   29.574   1.7723   35.401   2.0236   54.353   1.6304   59.464   1.7016 -5.110680 2.356573 
1 1 1   11   23    6 o  164.504   1.0726  270.377   3.4980  267.250   4.6367  274.508   5.3289  163.411   1.4187  165.596   1.6090 -2.184891 2.145153 
1 1 1   11   23    7 o  174.958   1.0463  306.358   3.6609  308.487   5.2088  304.280   5.1465  175.558   1.4835  174.358   1.4758 1.200256 2.092561 
1 1 1   11   23    8 o  128.294   0.9151  164.709   2.3481  164.670   3.3175  164.749   3.3239  128.279   1.2931  128.309   1.2953 -0.3083801E-01 1.830254 
1 1 1   11   23    9 o   64.290   1.0218   41.346   1.3135   40.002   1.8346   42.760   1.8813   63.219   1.4510   65.362   1.4392 -2.143291 2.043643 
1 1 1   11   23   10 o   83.266   0.9169   69.406   1.5252   69.872   2.1106   68.897   2.2066   83.560   1.2629   82.972   1.3297 0.5884323 1.833846 
1 1 1   11   23   11 o   21.816   2.3514   4.7817   1.0257   4.7274   1.4318   4.8389   1.4702   21.690   3.3006   21.943   3.3500 -0.2526951 4.702856 
1 1 1   11   23   12 o   27.149   1.8975   7.4112   1.0280   7.8451   1.4382   6.9580   1.4700   27.967   2.5712   26.331   2.7913 1.635595 3.795061 
1 1 1   11   23   13 o   67.337   0.9547   45.386   1.2855   45.715   1.8074   45.049   1.8288   67.585   1.3371   67.090   1.3629 0.4951324 1.909304 
1 1 1   11   23   14 o   29.718   1.6832   8.8514   0.9995   8.3175   1.3967   9.4119   1.4309   28.799   2.4248   30.638   2.3351 -1.839275 3.366382 
1 1 1   11   23   15 o   47.084   1.1418   22.229   1.0738   23.232   1.5048   21.188   1.5327   48.170   1.5619   45.998   1.6660 2.171623 2.283691 
1 1 1   11   23   16 o   45.506   1.1650   20.714   1.0589   19.269   1.4725   22.262   1.5239   43.864   1.6785   47.149   1.6160 -3.285900 2.329972 
1 1 1   11   23   17 o  106.546   0.9025  113.589   1.9212  114.372   2.7854  112.879   2.6535  106.894   1.3029  106.198   1.2493 0.6960449 1.805079 
1 1 1   11   23   18 o   19.920   2.5688   4.1772   0.9788   2.8154   1.3861   5.5315   1.3823   16.382   4.2087   23.459   2.9463 -7.076473 5.137523 
1 1 1   11   23   19 o  154.381   1.0692  238.650   3.2754  238.850   4.9526  238.495   4.3669  154.425   1.6036  154.337   1.4147 0.8782959E-01 2.138419 
1 1 1   11   23   20 o   66.560   1.0735   44.350   1.4040   44.469   2.2024   44.269   1.8222   66.626   1.6528   66.494   1.3702 0.1320572 2.146934 
1 1 1   11   23   21 o   29.164   1.6769   8.5453   0.9761   7.8657   1.3735   9.2385   1.3873   27.988   2.4538   30.340   2.2862 -2.352293 3.353752 
1 1 1   11   23   22 f   55.718   1.0865   31.214   1.2017   32.143   1.6182   30.071   1.7943   56.652   1.4282   54.784   1.6377 1.868526 2.172919 
1 1 1   11   23   23 o   75.250   0.9350   56.677   1.4067   57.647   2.0216   55.766   1.9586   75.873   1.3322   74.626   1.3123 1.246223 1.869984 
1 1 1   11   23   24 o   61.189   0.9873   37.439   1.2069   38.841   1.7580   36.188   1.6599   62.270   1.4116   60.108   1.3808 2.161816 1.974612 
1 1 1   11   23   25 o   10.532   2.8189   0.7976   0.8144   0.6368   1.1102   0.9850   1.1984   9.9792   3.8772   11.085   4.0930 -1.105407 5.637846 
1 1 1   11   23   26 o   89.871   0.7767   80.845   1.3958   81.825   1.9971   79.908   1.9515   90.403   1.1045   89.339   1.0922 1.064232 1.553369 
1 1 1   11   23   27 o   41.178   1.1516   16.978   0.9440   16.739   1.2713   17.271   1.4095   40.861   1.5557   41.494   1.6984 -0.6334991 2.303172 
1 1 1   11   23   28 f   35.213   1.2589   12.467   0.8793   12.627   1.1750   12.263   1.3256   35.479   1.6559   34.947   1.8966 0.5315742 2.517756 
1 1 1   11   23   29 o   37.783   1.1618   14.246   0.8727   13.665   1.1626   14.996   1.3210   36.910   1.5749   38.656   1.7086 -1.745789 2.323696 
1 1 1   11   23   30 o   57.879   0.8564   33.491   0.9877   32.736   1.3343   34.405   1.4692   57.163   1.1671   58.594   1.2537 -1.430759 1.712853 
1 1 1   11   23   31 o   39.432   1.0261   15.581   0.8071   15.359   1.0989   15.841   1.1894   39.132   1.4041   39.733   1.4967 -0.6002197 2.052240 
1 1 1   11   23   32 o   66.601   0.7043   44.435   0.9381   45.205   1.3257   43.662   1.3276   67.180   0.9867   66.022   1.0054 1.158546 1.408697 
1 1 1   11   23   33 o   22.292   1.3512   4.9960   0.6020   4.7272   0.8368   5.2842   0.8666   21.670   1.9307   22.914   1.8909 -1.244341 2.702440 
1 1 1   11   23   34 o   71.824   0.6601   51.676   0.9482   52.212   1.3437   51.144   1.3384   72.195   0.9306   71.452   0.9366 0.7430878 1.320269 
1 1 1   11   23   35 o   66.219   0.6542   43.904   0.8653   43.297   1.1906   44.583   1.2597   65.737   0.9056   66.701   0.9443 -0.9638824 1.308378 
1 1 1   11   23   36 o   66.230   0.6019   43.976   0.7949   43.603   1.1674   44.299   1.0853   65.963   0.8849   66.497   0.8160 -0.5348129 1.203718 
1 1 1   11   23   37 o   38.682   0.7308   15.029   0.5583   14.896   0.8582   15.126   0.7352   38.524   1.1138   38.841   0.9465 -0.3165894 1.461644 
1 1 1   11   23   38 o   21.558   1.0149   4.6893   0.4361   4.5342   0.6374   4.8257   0.5979   21.216   1.5022   21.901   1.3650 -0.6852436 2.029734 
1 1 1   11   23   39 o   10.764   1.7817   1.2486   0.3973   0.7273   0.5837   1.6985   0.5422   8.6068   2.8802   12.921   2.0983 -4.314265 3.563500 
1 1 1   11   23   40 o   15.769   1.2014   2.5170   0.3786   2.6325   0.5476   2.4113   0.5241   16.115   1.6990   15.424   1.6990 0.6916838 2.402797 
1 1 1   11   23   41 o   26.624   0.7075   7.1304   0.3765   6.9570   0.5379   7.2967   0.5271   26.303   1.0226   26.944   0.9781 -0.6407986 1.415011 
1 1 1   11   23   42 o   12.091   1.4913   1.5232   0.3509   1.7525   0.5079   1.3139   0.4853   13.085   1.9409   11.097   2.2647 1.987073 2.982656 
1 1 1   11   23   43 o   23.904   0.7421   5.7233   0.3482   5.9522   0.5526   5.5727   0.4483   24.281   1.1380   23.528   0.9528 0.7535362 1.484150 
1 1 1   11   23   44 o   32.622   0.5203   10.701   0.3391   10.271   0.4833   11.118   0.4758   31.971   0.7559   33.272   0.7151 -1.301550 1.040518 
1 1 1   11   23   45 o   14.494   0.9258   2.1355   0.2682   2.1411   0.3861   2.1304   0.3729   14.508   1.3306   14.480   1.2876 0.2862930E-01 1.851609 
1 1 1   11   23   46 o   8.8510   1.4059   0.8494   0.2428   0.8765   0.3472   0.8236   0.3398   8.9911   1.9839   8.7109   1.9925 0.2802076 2.811748 
1 1 1   11   23   47 o   7.9765   1.3648   0.6947   0.2153   0.6788   0.3144   0.7086   0.2954   7.8765   1.9932   8.0766   1.8649 -0.2001467 2.729551 
1 1 1   11   23   48 o   22.494   0.4585   5.0356   0.2042   5.4849   0.3167   4.7162   0.2670   23.335   0.6787   21.652   0.6166 1.683237 0.9169561 
1 1 1   11   23   49 o   5.6153   1.2487   0.3389   0.1590   0.4049   0.2034   0.2350   0.2552   6.1052   1.6331   5.1254   1.8893 0.9797869 2.497334 
1 1 1   11   23   50 o   6.1126   1.1644   0.4095   0.1442   0.4171   0.1872   0.3984   0.2261   6.1871   1.5215   6.0381   1.7630 0.1489811 2.328739 
1 1 1   11   23   51 o   9.4347   0.7400   0.8965   0.1363   0.8283   0.1723   1.0105   0.2228   8.9880   0.9588   9.8813   1.1274 -0.8932838 1.479952 
1 1 1   11   23   52 o   10.936   0.5725   1.2006   0.1201   1.1493   0.1488   1.2968   0.2037   10.635   0.6994   11.236   0.9065 -0.6011181 1.144931 
1 1 1   11   23   53 o   3.5377   1.0355   0.0574   0.1203   0.0962   0.1577   0.0036   0.1859   3.6701   1.4522   3.4053   1.4764 0.2648294 2.070920 
1 1 1   11   23   54 o   15.508   0.3076   2.4446   0.0773   2.4577   0.0870   2.3954   0.1687   15.648   0.2779   15.368   0.5489 0.2807560 0.6152408 
1 1 1   11   23   55 o   4.5426   0.9942   0.2046   0.1012   0.1165   0.1276   0.3544   0.1664   3.5601   1.3312   5.5251   1.4770 -1.964953 1.988382 
1 1 1   11   23   56 o   9.7434   0.4659   1.0436   0.0791   1.1341   0.0942   0.8267   0.1458   10.583   0.4450   8.9041   0.8186 1.678550 0.9317210 
1 1 1   11   23   57 o   3.7260   0.9963   0.1032   0.0992   0.0367   0.1206   0.2425   0.1746   2.9095   1.2224   4.5425   1.5735 -1.632923 1.992547 
1 1 1   11   23   58 o   8.3302   0.5982   0.7331   0.0975   0.7843   0.1566   0.7007   0.1247   8.5161   0.9196   8.1444   0.7652 0.3716164 1.196390 
1 1 1   11   23   59 o   4.1424   0.8114   0.2046   0.0687   0.1988   0.0890   0.2131   0.1080   4.1059   1.0719   4.1790   1.2184 -0.7308626E-01 1.622782 
1 1 1   11   23   60 o   5.4033   0.7150   0.3317   0.0732   0.3397   0.1193   0.3268   0.0928   5.3297   1.1522   5.4768   0.8469 -0.1470208 1.429979 
1 1 1   11   23   61 o   5.3891   0.5966   0.2963   0.0617   0.3926   0.1073   0.2487   0.0754   5.9725   0.8986   4.8056   0.7850 1.166954 1.193217 
1 1 1   11   23   62 o   4.3535   0.6522   0.2068   0.0516   0.2299   0.0959   0.1974   0.0613   4.3982   1.0937   4.3089   0.7109 0.8930302E-01 1.304477 
1 1 1   11   23   63 o   5.4832   0.4522   0.3628   0.0263   0.3739   0.0277   0.2658   0.0822   6.0948   0.2275   4.8716   0.8754 1.223210 0.9044699 
1 1 1   11   23   64 o   3.0171   0.7551   0.0945   0.0622   0.0196   0.0972   0.1463   0.0809   2.4998   1.0755   3.5344   1.0603 -1.034610 1.510270 
1 1 1   11   23   65 o   2.5535   0.7192   0.0514   0.0551   0.0351   0.0870   0.0624   0.0711   2.5075   1.0451   2.5995   0.9882 -0.9194613E-01 1.438357 
1 1 1   11   23   66 o   2.7188   0.7311   0.0668   0.0561   0.0951   0.0797   0.0390   0.0790   2.9768   1.0597   2.4608   1.0075 0.5160663 1.462205 
1 1 1   11   23   67 o   2.4800   0.6909   0.0469   0.0511   0.0239   0.0715   0.0709   0.0730   2.2616   0.9454   2.6985   1.0077 -0.4368684 1.381781 
1 1 1   11   23   68 o   2.2649   0.6974  -0.0092   0.0614  -0.0607   0.0852   0.0465   0.0886   1.9231   0.8984   2.6066   1.0669 -0.6835679 1.394774 
1 1 1   11   24    0 o  176.458   1.0796  311.610   5.3873  311.610   5.3873  311.610   5.3873  176.458   1.5268  176.458   1.5268 0.000000 0.000000 
1 1 1   11   24    1 o   61.091   1.0373   37.354   1.2673   36.658   1.7828   38.065   1.8017   60.516   1.4730   61.667   1.4609 -1.150909 2.074597 
1 1 1   11   24    2 o  117.096   1.0590  137.137   2.4764  139.329   3.6151  135.198   3.3992  117.974   1.5322  116.217   1.4624 1.756332 2.118069 
1 1 1   11   24    3 o   49.399   1.4047   24.446   1.3873   25.353   1.9726   23.559   1.9514   50.307   1.9606   48.492   2.0121 1.814365 2.809360 
1 1 1   11   24    4 o  188.181   1.1900  354.302   4.4520  351.989   5.9690  357.202   6.6834  187.503   1.5917  188.860   1.7694 -1.356995 2.379991 
1 1 1   11   24    5 o  170.954   1.1038  292.235   3.7246  290.421   4.8809  294.764   5.7631  170.335   1.4327  171.573   1.6795 -1.237732 2.207585 
1 1 1   11   24    6 o   78.544   0.9051   61.727   1.4213   64.226   2.0259   59.304   1.9944   80.110   1.2645   76.978   1.2955 3.132095 1.810261 
1 1 1   11   24    7 o   96.437   0.8647   93.053   1.6675   92.244   2.3324   93.898   2.3848   96.009   1.2147   96.865   1.2310 -0.8561478 1.729390 
1 1 1   11   24    8 o   33.651   1.5278   11.347   1.0280   11.008   1.4410   11.698   1.4670   33.139   2.1741   34.162   2.1471 -1.022873 3.055605 
1 1 1   11   24    9 o  149.146   0.9343  222.554   2.7862  218.892   3.8848  226.433   3.9982  147.884   1.3135  150.408   1.3291 -2.524414 1.868616 
1 1 1   11   24   10 o   31.321   1.6055   9.8044   1.0028   8.8051   1.3791   10.926   1.4608   29.631   2.3271   33.011   2.2126 -3.380152 3.211093 
1 1 1   11   24   11 o  115.789   0.8538  134.168   1.9772  135.717   2.8109  132.652   2.7818  116.451   1.2069  115.128   1.2081 1.322372 1.707694 
1 1 1   11   24   12 o   13.168   2.9716   1.6715   0.9168   2.3289   1.2736   0.9647   1.3207   14.958   4.1258   11.379   4.2777 3.579202 5.943136 
1 1 1   11   24   13 o   72.482   0.9439   52.567   1.3644   52.917   2.0096   52.267   1.8584   72.703   1.3820   72.260   1.2859 0.4426270 1.887721 
1 1 1   11   24   14 o   66.204   0.9554   43.840   1.2640   44.779   1.8330   42.989   1.7453   66.879   1.3704   65.530   1.3317 1.348450 1.910841 
1 1 1   11   24   15 o  119.123   0.9082  142.027   2.1618  142.604   3.1248  141.498   2.9940  119.352   1.3091  118.893   1.2591 0.4590454 1.816305 
1 1 1   11   24   16 o  117.091   0.8967  137.086   2.0967  140.014   3.0649  134.510   2.8745  118.262   1.2958  115.920   1.2399 2.342346 1.793418 
1 1 1   11   24   17 o  103.931   0.8908  108.119   1.8513  107.313   2.5918  108.959   2.6454  103.536   1.2516  104.326   1.2679 -0.7895508 1.781569 
1 1 1   11   24   18 o   26.295   1.8488   6.9599   0.9690   6.2776   1.3653   7.6525   1.3756   24.988   2.7319   27.601   2.4919 -2.613543 3.697670 
1 1 1   11   24   19 o   42.928   1.2694   18.484   1.0892   17.891   1.5485   19.064   1.5324   42.244   1.8328   43.611   1.7569 -1.367523 2.538880 
1 1 1   11   24   20 o   61.236   0.9694   37.566   1.1869   36.833   1.6862   38.285   1.6709   60.643   1.3902   61.829   1.3512 -1.186333 1.938704 
1 1 1   11   24   21 o  102.451   0.8216  105.106   1.6828  101.495   2.3766  108.737   2.3831  100.684   1.1802  104.218   1.1433 -3.533714 1.643200 
1 1 1   11   24   22 o   31.230   1.3697   9.7637   0.8528   9.5093   1.1546   10.069   1.2651   30.787   1.8751   31.673   1.9971 -0.8861408 2.739406 
1 1 1   11   24   23 o  118.876   0.8133  141.498   1.9336  141.900   2.7452  141.101   2.7240  119.043   1.1530  118.708   1.1473 0.3348465 1.626624 
1 1 1   11   24   24 o   56.146   0.8953   31.628   1.0010   32.158   1.3604   31.003   1.4781   56.665   1.2004   55.628   1.3285 1.036610 1.790537 
1 1 1   11   24   25 o   62.428   0.8035   38.967   1.0023   37.612   1.3815   40.473   1.4563   61.284   1.1271   63.571   1.1454 -2.287025 1.606946 
1 1 1   11   24   26 o   62.875   0.7723   39.579   0.9711   38.819   1.3611   40.366   1.3859   62.261   1.0931   63.489   1.0914 -1.228409 1.544682 
1 1 1   11   24   27 o   33.082   1.1834   11.007   0.7812   10.535   1.1272   11.442   1.0837   32.394   1.7398   33.771   1.6045 -1.376270 2.366725 
1 1 1   11   24   28 o   33.641   1.1474   11.352   0.7717   11.691   1.1096   11.034   1.0740   34.127   1.6256   33.155   1.6197 0.9723129 2.294822 
1 1 1   11   24   29 o   71.534   0.7860   51.159   1.1225   53.100   1.6476   49.477   1.5334   72.795   1.1317   70.273   1.0910 2.521774 1.571946 
1 1 1   11   24   30 o   48.016   0.8742   23.115   0.8374   23.126   1.2288   23.105   1.1443   48.022   1.2794   48.009   1.1917 0.1260376E-01 1.748487 
1 1 1   11   24   31 o   14.278   2.5693   2.0624   0.7265   1.6345   0.9242   2.7545   1.1755   12.474   3.5400   16.083   3.7248 -3.608875 5.138649 
1 1 1   11   24   32 o   47.154   0.9479   22.419   0.8866   23.208   1.1932   21.446   1.3249   48.097   1.2404   46.210   1.4336 1.886990 1.895714 
1 1 1   11   24   33 o   18.480   2.0057   3.6411   0.6899   3.9982   0.8865   3.0926   1.0986   19.875   2.2302   17.084   3.3342 2.791401 4.011367 
1 1 1   11   24   34 o   77.881   0.7716   60.900   1.2009   62.432   1.6791   59.295   1.7182   78.891   1.0642   76.871   1.1176 2.019737 1.543220 
1 1 1   11   24   35 o   37.992   0.9019   14.421   0.6831   13.465   0.9224   15.583   1.0166   36.608   1.2598   39.377   1.2908 -2.769203 1.803718 
1 1 1   11   24   36 o   22.143   1.1424   4.9518   0.5053   5.1325   0.7055   4.7614   0.7240   22.565   1.5632   21.722   1.6665 0.8428135 2.284881 
1 1 1   11   24   37 o   34.312   0.7356   11.836   0.5042   11.232   0.7159   12.430   0.7101   33.438   1.0705   35.185   1.0090 -1.746864 1.471123 
1 1 1   11   24   38 o   25.709   0.9422   6.6191   0.4747   6.8886   0.7572   6.4445   0.6093   26.118   1.4495   25.300   1.2042 0.8175430 1.884480 
1 1 1   11   24   39 o   6.3267   1.8402   0.1278   0.3841  -0.1316   0.5809   0.3293   0.5120   5.8271   2.5675   6.8264   2.6369 -0.9993343 3.680456 
1 1 1   11   24   40 o   12.051   1.4153   1.5095   0.3318   1.7150   0.4762   1.3155   0.4626   12.963   1.8369   11.139   2.1536 1.824251 2.830587 
1 1 1   11   24   41 o   7.7631   1.8113   0.5597   0.3361   0.8858   0.5115   0.3119   0.4459   9.0810   2.6519   6.4452   2.4678 2.635725 3.622504 
1 1 1   11   24   42 o   18.877   0.8746   3.5901   0.3290   3.8105   0.4912   3.4109   0.4431   19.394   1.2665   18.360   1.2066 1.034218 1.749245 
1 1 1   11   24   43 o   27.547   0.5375   7.6114   0.2958   8.0503   0.4306   7.2194   0.4070   28.297   0.7608   26.797   0.7593 1.499746 1.074915 
1 1 1   11   24   44 o   6.3034   1.5706   0.3653   0.2572   0.5327   0.3471   0.1615   0.3830   7.0946   2.2105   5.5122   2.2318 1.582477 3.141250 
1 1 1   11   24   45 o   10.610   1.2568   1.1449   0.2537   0.8084   0.3287   1.6407   0.3991   8.6184   1.9522   12.602   1.5834 -3.983323 2.513589 
1 1 1   11   24   46 o   14.364   0.7361   2.0994   0.2111   2.0336   0.3049   2.1599   0.2924   14.139   1.0782   14.588   1.0023 -0.4494724 1.472119 
1 1 1   11   24   47 o   25.398   0.4255   6.4824   0.2157   6.6274   0.3164   6.3566   0.2949   25.659   0.6166   25.137   0.5865 0.5217400 0.8510145 
1 1 1   11   24   48 o   5.1732   1.3016   0.2219   0.1783   0.4076   0.2640   0.0662   0.2418   6.1439   1.9307   4.2024   1.7461 1.941496 2.603202 
1 1 1   11   24   49 o   4.5558   1.2430   0.1639   0.1602   0.1589   0.2363   0.1682   0.2180   4.5800   1.7868   4.5317   1.7285 0.4829216E-01 2.486029 
1 1 1   11   24   50 o   15.284   0.4548   2.4290   0.1328   2.6162   0.1690   2.1262   0.2149   16.107   0.5245   14.461   0.7431 1.646717 0.9095163 
1 1 1   11   24   51 o   5.1589   1.1225   0.2975   0.1304   0.3605   0.1718   0.2121   0.2001   5.6785   1.4929   4.6393   1.6768 1.039253 2.245093 
1 1 1   11   24   52 o   5.2181   1.0861   0.3054   0.1189   0.2983   0.1523   0.3166   0.1905   5.1527   1.4288   5.2834   1.6362 -0.1306443 2.172190 
1 1 1   11   24   53 o   8.0986   0.6907   0.7241   0.1050   0.8485   0.1360   0.5406   0.1652   9.0834   0.7485   7.1139   1.1611 1.969571 1.381445 
1 1 1   11   24   54 o   4.0344   1.0258   0.1665   0.1045   0.1567   0.1363   0.1806   0.1629   3.8975   1.3861   4.1712   1.5124 -0.2736180 2.051536 
1 1 1   11   24   55 f   7.1946   0.6228   0.5424   0.0875   0.5345   0.1119   0.5548   0.1402   7.1657   0.7807   7.2234   0.9706 -0.5772114E-01 1.245638 
1 1 1   11   24   56 o   10.415   0.3422   1.1682   0.0605   1.2337   0.0704   0.9829   0.1184   11.061   0.3183   9.7679   0.6059 1.293476 0.6844620 
1 1 1   11   24   57 o   9.8014   0.3223   1.0575   0.0514   1.1241   0.0590   0.8462   0.1051   10.560   0.2794   9.0427   0.5809 1.517332 0.6445705 
1 1 1   11   24   58 o   9.3505   0.3297   0.9904   0.0514   1.0914   0.0602   0.7205   0.0984   10.393   0.2896   8.3082   0.5923 2.084697 0.6593729 
1 1 1   11   24   59 o   3.1263   0.8776   0.0920   0.0820   0.0839   0.1214   0.0987   0.1111   3.1013   1.2562   3.1514   1.2259 -0.5007219E-01 1.755228 
1 1 1   11   24   60 o   5.9721   0.5939   0.4032   0.0653   0.3439   0.1053   0.4401   0.0831   5.4745   0.9991   6.4697   0.6424 -0.9951739 1.187765 
1 1 1   11   24   61 o   4.6306   0.6538   0.2634   0.0565   0.3202   0.0713   0.1675   0.0926   5.5169   0.6458   3.7443   1.1371 1.772557 1.307699 
1 1 1   11   24   62 o   6.7344   0.3014   0.4525   0.0329   0.4836   0.0731   0.4446   0.0369   6.8329   0.5349   6.6358   0.2777 0.1970825 0.6027206 
1 1 1   11   24   63 o   2.0402   0.6487  -0.0207   0.0544  -0.0115   0.0856  -0.0270   0.0706   2.1844   0.9710   1.8960   0.8605 0.2883759 1.297389 
1 1 1   11   24   64 o   6.0446   0.4758   0.3864   0.0569   0.4562   0.0820   0.3212   0.0792   6.5975   0.6212   5.4918   0.7209 1.105624 0.9516181 
1 1 1   11   24   65 o   3.2635   0.7097   0.1172   0.0546   0.1798   0.0781   0.0575   0.0763   3.9329   0.9924   2.5940   1.0147 1.338877 1.419377 
1 1 1   11   24   66 o   2.6562   0.6742   0.0610   0.0500   0.1187   0.0706   0.0029   0.0708   3.2187   0.9955   2.0938   0.9095 1.124897 1.348378 
1 1 1   11   25    0 o  184.451   1.2807  340.646   6.6798  340.646   6.6798  340.646   6.6798  184.451   1.8111  184.451   1.8111 0.000000 0.000000 
1 1 1   11   25    1 o   65.730   1.0725   43.334   1.4045   42.369   2.0656   44.165   1.9155   65.044   1.5878   66.417   1.4421 -1.372971 2.144943 
1 1 1   11   25    2 o   32.852   1.6500   10.897   1.0748   12.455   1.5137   9.3119   1.5264   35.245   2.1474   30.460   2.5056 4.785210 3.299905 
1 1 1   11   25    3 o   71.119   0.9869   50.664   1.4021   51.267   1.9433   50.010   2.0248   71.562   1.3578   70.675   1.4325 0.8874435 1.973725 
1 1 1   11   25    4 o   40.954   1.3292   16.818   1.0867   16.990   1.4961   16.626   1.5810   41.178   1.8167   40.730   1.9409 0.4481163 2.658433 
1 1 1   11   25    5 o   93.444   0.9104   87.381   1.7012   89.765   2.4264   85.077   2.3858   94.698   1.2811   92.191   1.2939 2.506889 1.820868 
1 1 1   11   25    6 o   97.188   0.9161   94.557   1.7806   92.999   2.5165   96.119   2.5198   96.386   1.3054   97.991   1.2857 -1.605110 1.832295 
1 1 1   11   25    7 o   81.636   0.9161   66.710   1.4957   66.270   2.1035   67.160   2.1272   81.364   1.2926   81.908   1.2985 -0.5440979 1.832233 
1 1 1   11   25    8 o   43.029   1.2387   18.548   1.0657   18.418   1.4888   18.684   1.5262   42.876   1.7362   43.183   1.7672 -0.3070602 2.477370 
1 1 1   11   25    9 o   61.191   1.0868   37.492   1.3285   37.655   1.9273   37.345   1.8336   61.315   1.5717   61.066   1.5013 0.2488213 2.173511 
1 1 1   11   25   10 o   67.812   1.0247   46.058   1.3882   45.833   2.0089   46.264   1.9204   67.651   1.4848   67.973   1.4126 -0.3217163 2.049372 
1 1 1   11   25   11 o  108.785   1.0228  118.575   2.2065  117.994   3.3407  119.024   2.9387  108.538   1.5390  109.031   1.3477 -0.4931488 2.045639 
1 1 1   11   25   12 o   45.052   1.2753   20.349   1.1477   20.210   1.6612   20.476   1.5876   44.902   1.8498   45.202   1.7561 -0.2996979 2.550635 
1 1 1   11   25   13 o   14.107   3.2158   1.8942   1.0610   1.1896   1.4734   2.6532   1.5293   12.245   4.5351   15.970   4.5605 -3.724656 6.431560 
1 1 1   11   25   14 o  115.754   1.0010  134.107   2.3163  131.685   3.2149  136.723   3.3402  114.669   1.4018  116.838   1.4294 -2.169266 2.002073 
1 1 1   11   25   15 o  117.530   0.9915  138.291   2.3297  136.566   3.2396  140.138   3.3527  116.773   1.3871  118.286   1.4172 -1.513222 1.983071 
1 1 1   11   25   16 o   67.566   1.0095   45.729   1.3641   45.959   1.9248   45.498   1.9334   67.737   1.4208   67.395   1.4344 0.3419724 2.018930 
1 1 1   11   25   17 o   50.543   1.0036   25.591   1.0145   25.491   1.4305   25.691   1.4390   50.445   1.4179   50.642   1.4207 -0.1975632 2.007179 
1 1 1   11   25   18 o   62.965   0.9351   39.580   1.1756   37.219   1.6096   42.280   1.7211   60.959   1.3202   64.970   1.3245 -4.011871 1.870117 
1 1 1   11   25   19 o   91.938   0.8171   84.594   1.5019   83.228   2.0891   86.056   2.1607   91.171   1.1457   92.705   1.1653 -1.533646 1.634215 
1 1 1   11   25   20 o   21.749   1.8756   4.7606   0.8154   4.5598   1.1356   4.9742   1.1716   21.275   2.6688   22.223   2.6360 -0.9477100 3.751179 
1 1 1   11   25   21 o   81.220   0.8156   66.079   1.3241   65.527   1.9010   66.600   1.8455   80.887   1.1751   81.552   1.1315 -0.6642990 1.631280 
1 1 1   11   25   22 o   75.487   0.9035   57.105   1.3637   58.258   1.9206   55.933   1.9365   76.258   1.2593   74.716   1.2959 1.541161 1.806983 
1 1 1   11   25   23 o   65.444   0.8069   42.888   1.0560   42.149   1.4814   43.652   1.5058   64.871   1.1418   66.018   1.1405 -1.147110 1.613823 
1 1 1   11   25   24 o   46.505   0.9349   21.651   0.8688   21.082   1.2001   22.279   1.2595   45.864   1.3083   47.146   1.3358 -1.281631 1.869768 
1 1 1   11   25   25 o   69.864   0.7713   48.892   1.0777   49.206   1.5279   48.580   1.5204   70.087   1.0900   69.640   1.0916 0.4473953 1.542619 
1 1 1   11   25   26 o   62.137   0.7491   38.662   0.9293   38.403   1.2752   38.955   1.3571   61.918   1.0298   62.356   1.0882 -0.4378090 1.498213 
1 1 1   11   25   27 o   27.015   1.4145   7.2069   0.7502   8.0634   1.2050   6.6649   0.9586   28.288   2.1298   25.741   1.8619 2.546839 2.828926 
1 1 1   11   25   28 o   19.248   1.6200   3.7512   0.6217   3.9730   0.8643   3.5134   0.8949   19.848   2.1773   18.648   2.3994 1.200197 3.239984 
1 1 1   11   25   29 o   10.323   2.4134   1.0176   0.5939   1.3698   0.8356   0.6582   0.8443   11.484   3.4009   9.1626   3.4251 2.321362 4.826741 
1 1 1   11   25   30 o   15.608   1.9401   2.5551   0.5835   3.0109   0.8127   2.0700   0.8383   17.244   2.3564   13.972   3.0828 3.272416 3.880249 
1 1 1   11   25   31 o   97.424   0.7118   95.101   1.3861   93.541   1.9206   96.798   2.0023   96.593   0.9942   98.255   1.0190 -1.661194 1.423595 
1 1 1   11   25   32 o   25.845   1.1167   6.7176   0.5766   7.1407   0.8316   6.3259   0.8003   26.629   1.5615   25.060   1.5967 1.569256 2.233310 
1 1 1   11   25   33 o   18.227   1.4408   3.3807   0.5224   3.0252   0.7467   3.7213   0.7310   17.270   2.1619   19.184   1.9051 -1.914438 2.881599 
1 1 1   11   25   34 o   20.149   1.2299   4.1135   0.4941   3.8622   0.7115   4.3476   0.6867   19.543   1.8204   20.755   1.6543 -1.211731 2.459784 
1 1 1   11   25   35 o   22.460   1.2181   5.0313   0.5334   4.7901   0.6754   5.4312   0.8697   21.780   1.5504   23.139   1.8793 -1.359266 2.436267 
1 1 1   11   25   36 o   44.061   0.7200   19.537   0.6281   19.710   0.8335   19.310   0.9555   44.303   0.9406   43.819   1.0902 0.4842148 1.439928 
1 1 1   11   25   37 o   24.243   1.0225   5.9162   0.4880   5.7994   0.6337   6.0864   0.7651   23.972   1.3217   24.514   1.5605 -0.5419750 2.045040 
1 1 1   11   25   38 f   15.788   1.4235   2.5503   0.4490   2.6381   0.6535   2.4718   0.6179   16.040   2.0371   15.536   1.9888 0.5048494 2.846945 
1 1 1   11   25   39 o   57.797   0.5170   33.518   0.5972   33.177   0.8267   33.890   0.8635   57.493   0.7190   58.101   0.7431 -0.6073532 1.034006 
1 1 1   11   25   40 o   11.328   1.4779   1.3361   0.3166   1.5294   0.5084   1.2136   0.4046   11.962   2.2079   10.695   1.9652 1.267457 2.955811 
1 1 1   11   25   41 o   14.394   1.0123   2.1093   0.2886   2.1203   0.4402   2.1010   0.3821   14.409   1.5277   14.380   1.3286 0.2901363E-01 2.024579 
1 1 1   11   25   42 o   7.2201   1.5761   0.5452   0.2535   0.6766   0.3656   0.4234   0.3519   7.8992   2.2215   6.5411   2.2364 1.358153 3.152190 
1 1 1   11   25   43 o   9.8331   1.3222   1.0133   0.2530   0.7680   0.3395   1.3194   0.3794   8.3823   2.0414   11.284   1.6810 -2.901693 2.644480 
1 1 1   11   25   44 o   11.897   1.0005   1.4405   0.2356   1.3542   0.3080   1.5622   0.3657   11.490   1.3402   12.305   1.4860 -0.8154106 2.001038 
1 1 1   11   25   45 o   19.264   0.5328   3.7401   0.2048   3.8284   0.3015   3.6645   0.2791   19.470   0.7744   19.058   0.7321 0.4114971 1.065670 
1 1 1   11   25   46 o   13.019   0.7055   1.7407   0.1820   1.5912   0.2683   1.8682   0.2478   12.477   1.0753   13.560   0.9136 -1.083157 1.411000 
1 1 1   11   25   47 o   4.9709   1.3111   0.2185   0.1746   0.2297   0.2537   0.2085   0.2406   5.0577   1.8800   4.8841   1.8280 0.1736865 2.622225 
1 1 1   11   25   48 o   12.542   0.6691   1.6149   0.1671   1.5856   0.2467   1.6397   0.2272   12.421   0.9929   12.662   0.8972 -0.2413359 1.338223 
1 1 1   11   25   49 o   12.104   0.6653   1.5199   0.1594   1.4016   0.2369   1.6178   0.2154   11.641   1.0177   12.567   0.8572 -0.9260883 1.330585 
1 1 1   11   25   50 o   6.9943   1.0975   0.5527   0.1472   0.5487   0.2337   0.5553   0.1895   6.8983   1.7022   7.0902   1.3857 -0.1919785 2.194946 
1 1 1   11   25   51 o   29.244   0.3218   8.6390   0.1879   8.5700   0.2736   8.7005   0.2584   29.125   0.4696   29.364   0.4400 -0.2392979 0.6435766 
1 1 1   11   25   52 o   3.7399   1.0431   0.1075   0.1138   0.0800   0.1482   0.1469   0.1776   3.4498   1.3918   4.0301   1.5539 -0.5802877 2.086100 
1 1 1   11   25   53 o   14.913   0.2875   2.3158   0.0717   2.3768   0.0821   2.1197   0.1472   15.383   0.2667   14.443   0.5094 0.9401760 0.5750244 
1 1 1   11   25   54 o   8.6591   0.4999   0.7942   0.0828   0.8453   0.1051   0.7106   0.1343   9.0847   0.5783   8.2335   0.8157 0.8512115 0.9998774 
1 1 1   11   25   55 o   7.5660   0.5148   0.6091   0.0754   0.6441   0.0973   0.5565   0.1194   7.8912   0.6164   7.2407   0.8248 0.6505499 1.029689 
1 1 1   11   25   56 o   8.9630   0.3698   0.8567   0.0620   0.9220   0.0772   0.7380   0.1040   9.5145   0.4058   8.4115   0.6183 1.103041 0.7395436 
1 1 1   11   25   57 o   8.1149   0.4909   0.6949   0.0771   0.7109   0.1263   0.6854   0.0973   8.1311   0.7764   8.0987   0.6008 0.3240299E-01 0.9817103 
1 1 1   11   25   58 o   8.8310   0.3981   0.8013   0.0662   0.8389   0.1159   0.7832   0.0806   8.9276   0.6490   8.7345   0.4614 0.1930809 0.7962772 
1 1 1   11   25   59 o   5.0506   0.5731   0.2819   0.0555   0.3328   0.0779   0.2293   0.0791   5.6023   0.6951   4.4989   0.9115 1.103481 1.146245 
1 1 1   11   25   60 o   4.5987   0.6208   0.2415   0.0549   0.2890   0.0747   0.1856   0.0811   5.2113   0.7164   3.9860   1.0140 1.225207 1.241571 
1 1 1   11   25   61 f   2.4206   0.7144   0.0312   0.0573   0.0109   0.0917   0.0443   0.0734   2.3901   1.0366   2.4512   0.9834 -0.6117392E-01 1.428804 
1 1 1   11   25   62 o   4.1656   0.4869   0.1889   0.0388   0.2059   0.0518   0.1672   0.0585   4.4440   0.5825   3.8872   0.7805 0.5568781 0.9738995 
1 1 1   11   25   63 o   3.5542   0.5974   0.1391   0.0403   0.1539   0.0687   0.1313   0.0498   3.6601   0.9352   3.4482   0.7435 0.2118270 1.194722 
1 1 1   11   25   64 o   3.7150   0.6293   0.1622   0.0463   0.1877   0.0601   0.1251   0.0726   4.1351   0.7541   3.2949   1.0077 0.8402441 1.258635 
1 1 1   11   25   65 o   3.0192   0.6880   0.1011   0.0483   0.1286   0.0681   0.0731   0.0686   3.3441   0.9646   2.6942   0.9812 0.6498549 1.375936 
1 1 1   11   26    0 o   77.019   1.0096   59.423   2.1977   59.423   2.1977   59.423   2.1977   77.019   1.4278   77.019   1.4278 0.000000 0.000000 
1 1 1   11   26    1 o   96.861   0.9158   94.019   1.7663   94.877   2.3949   92.996   2.6155   97.352   1.2300   96.371   1.3570 0.9815445 1.831514 
1 1 1   11   26    2 o   91.734   0.9022   83.938   1.6474   81.246   2.2093   87.309   2.4723   90.088   1.2262   93.380   1.3238 -3.292526 1.804418 
1 1 1   11   26    3 o   33.740   1.5133   11.263   1.0138   9.7287   1.3495   13.251   1.5358   31.138   2.1670   36.343   2.1130 -5.205219 3.026638 
1 1 1   11   26    4 o   47.257   1.2507   22.431   1.1717   22.756   1.5635   22.014   1.7697   47.656   1.6404   46.858   1.8883 0.7981606 2.501326 
1 1 1   11   26    5 o  106.453   0.9658  113.327   2.0532  116.148   3.0000  110.840   2.8161  107.695   1.3928  105.211   1.3383 2.484001 1.931593 
1 1 1   11   26    6 o  118.347   0.9892  140.281   2.3406  139.713   3.3523  140.821   3.2694  118.110   1.4191  118.583   1.3785 -0.4725723 1.978450 
1 1 1   11   26    7 o   37.030   1.4043   13.760   1.0368   15.196   1.4818   12.384   1.4512   38.927   1.9033   35.133   2.0652 3.793869 2.808506 
1 1 1   11   26    8 o   54.450   1.1456   29.648   1.2461   31.588   1.8066   27.887   1.7211   56.146   1.6088   52.753   1.6313 3.393356 2.291139 
1 1 1   11   26    9 o   71.950   1.0074   51.862   1.4491   52.193   2.0246   51.515   2.0751   72.187   1.4023   71.713   1.4468 0.4736710 2.014875 
1 1 1   11   26   10 o   36.359   1.4881   13.282   1.0809   13.909   1.5208   12.643   1.5365   37.230   2.0425   35.488   2.1648 1.742115 2.976248 
1 1 1   11   26   11 o   24.356   2.0536   5.9756   1.0002   5.9879   1.4021   5.9628   1.4271   24.384   2.8751   24.329   2.9330 0.5457497E-01 4.107147 
1 1 1   11   26   12 o   49.974   1.0825   25.051   1.0753   25.259   1.4463   24.795   1.6079   50.212   1.4402   49.737   1.6165 0.4749680 2.164948 
1 1 1   11   26   13 o   38.149   1.2011   14.598   0.9161   14.934   1.2888   14.255   1.3023   38.595   1.6696   37.703   1.7271 0.8917694 2.402168 
1 1 1   11   26   14 o   74.444   0.8697   55.458   1.2923   56.140   1.8944   54.864   1.7673   74.869   1.2652   74.019   1.1938 0.8495255 1.739483 
1 1 1   11   26   15 o   29.219   1.4156   8.5665   0.8267   8.4269   1.1443   8.7190   1.1956   28.972   1.9748   29.466   2.0288 -0.4945564 2.831235 
1 1 1   11   26   16 o   79.116   0.7979   62.667   1.2622   62.188   1.7645   63.169   1.8064   78.807   1.1195   79.424   1.1372 -0.6169815 1.595755 
1 1 1   11   26   17 o   78.172   0.7953   61.163   1.2427   60.370   1.7227   62.024   1.7943   77.645   1.1093   78.699   1.1400 -1.053795 1.590652 
1 1 1   11   26   18 o   45.059   0.9428   20.342   0.8487   20.292   1.1734   20.397   1.2291   45.003   1.3037   45.115   1.3622 -0.1123009 1.885512 
1 1 1   11   26   19 f   53.817   0.8530   28.985   0.9177   28.005   1.2752   30.039   1.3216   52.874   1.2059   54.760   1.2067 -1.886127 1.706005 
1 1 1   11   26   20 o   57.571   0.7893   33.220   0.9081   33.945   1.2680   32.455   1.3011   58.219   1.0890   56.922   1.1428 1.296494 1.578617 
1 1 1   11   26   21 o   44.882   0.9125   20.190   0.8191   20.094   1.1558   20.286   1.1608   44.775   1.2907   44.989   1.2901 -0.2143555 1.824915 
1 1 1   11   26   22 o   40.434   0.9325   16.397   0.7524   16.469   1.0313   16.314   1.1002   40.533   1.2721   40.335   1.3638 0.1987076 1.865016 
1 1 1   11   26   23 o   56.714   0.7474   32.197   0.8466   31.758   1.1627   32.692   1.2350   56.305   1.0325   57.123   1.0810 -0.8177299 1.494885 
1 1 1   11   26   24 o   38.002   0.9176   14.491   0.6958   14.610   0.9544   14.356   1.0165   38.172   1.2501   37.831   1.3435 0.3414764 1.835170 
1 1 1   11   26   25 f   65.457   0.6709   42.852   0.8776   45.109   1.2682   40.778   1.2157   67.109   0.9449   63.806   0.9526 3.303104 1.341751 
1 1 1   11   26   26 o   68.916   0.6570   47.558   0.9053   46.851   1.2638   48.304   1.2975   68.390   0.9240   69.441   0.9342 -1.050743 1.313974 
1 1 1   11   26   27 o   23.597   1.1983   5.6015   0.5654   5.4784   0.7908   5.7302   0.8087   23.332   1.6946   23.862   1.6946 -0.5300865 2.396506 
1 1 1   11   26   28 o   35.897   0.8209   12.923   0.5892   12.518   0.8240   13.348   0.8428   35.320   1.1664   36.473   1.1553 -1.153023 1.641765 
1 1 1   11   26   29 o   61.420   0.6225   37.799   0.7647   38.266   1.0907   37.348   1.0723   61.793   0.8825   61.048   0.8782 0.7454109 1.245069 
1 1 1   11   26   30 o   32.260   0.8236   10.451   0.5313   10.294   0.7549   10.606   0.7478   32.018   1.1788   32.503   1.1504 -0.4849548 1.647116 
1 1 1   11   26   31 o   33.968   0.7639   11.586   0.5187   11.252   0.7357   11.915   0.7315   33.480   1.0987   34.457   1.0615 -0.9770508 1.527701 
1 1 1   11   26   32 o   67.687   0.5648   45.922   0.7645   45.607   1.0796   46.238   1.0829   67.454   0.8002   67.920   0.7972 -0.4662247 1.129531 
1 1 1   11   26   33 o   19.727   1.0821   3.9422   0.4251   3.5190   0.6009   4.3660   0.6014   18.654   1.6107   20.801   1.4456 -2.146671 2.164288 
1 1 1   11   26   34 o   10.784   1.7004   1.2327   0.3868   1.9701   0.5523   0.5226   0.5419   13.902   1.9862   7.6661   2.7604 6.236009 3.400721 
1 1 1   11   26   35 o   6.7759   1.7948   0.2578   0.3574   0.6771   0.5137  -0.1358   0.4977   8.2064   2.7021   5.3453   2.3631 2.861100 3.589656 
1 1 1   11   26   36 o   33.179   0.6293   11.094   0.4163   10.573   0.6045   11.565   0.5741   32.427   0.9320   33.931   0.8459 -1.504379 1.258696 
1 1 1   11   26   37 o   21.613   0.8289   4.7141   0.3570   4.7600   0.5290   4.6758   0.4838   21.701   1.2189   21.525   1.1237 0.1756344 1.657842 
1 1 1   11   26   38 f   14.109   1.1844   2.0287   0.3331   2.1273   0.4954   1.9473   0.4501   14.413   1.7187   13.806   1.6301 0.6067667 2.368780 
1 1 1   11   26   39 o   24.069   0.8261   5.8949   0.3956   5.4081   0.5722   6.3406   0.5475   23.094   1.2389   25.044   1.0930 -1.950268 1.652176 
1 1 1   11   26   40 o   29.658   0.6383   8.8499   0.3782   9.3915   0.5512   8.3684   0.5198   30.513   0.9032   28.803   0.9022 1.709677 1.276669 
1 1 1   11   26   41 o   9.3322   1.5817   0.9660   0.2913   1.0310   0.3944   0.8879   0.4323   9.7186   2.0889   8.9457   2.3755 0.7728662 3.163329 
1 1 1   11   26   42 o   12.061   1.3177   1.5761   0.2922   1.6520   0.3650   1.4407   0.4875   12.668   1.4408   11.454   2.2066 1.213227 2.635357 
1 1 1   11   26   43 o   16.348   0.7912   2.7605   0.2503   2.8744   0.3203   2.5820   0.4012   16.831   0.9514   15.865   1.2643 0.9664888 1.582326 
1 1 1   11   26   44 o   4.2663   1.3105  -0.0219   0.2085   0.0450   0.3085  -0.0783   0.2829   4.5675   1.9387   3.9651   1.7640 0.6023679 2.621100 
1 1 1   11   26   45 o   18.997   0.5245   3.6694   0.1982   3.4077   0.2887   3.9029   0.2726   18.339   0.7871   19.655   0.6936 -1.316032 1.049051 
1 1 1   11   26   46 o   5.3151   1.3243   0.2849   0.1767   0.2242   0.2579   0.3386   0.2425   5.0106   1.8890   5.6196   1.8566 -0.6090565 2.648616 
1 1 1   11   26   47 o   7.3130   1.1719   0.5990   0.1669   0.6217   0.2482   0.5802   0.2256   7.4215   1.7065   7.2046   1.6068 0.2168660 2.343865 
1 1 1   11   26   48 o   7.1496   1.1166   0.5811   0.1547   0.5327   0.2341   0.6185   0.2060   6.8113   1.7179   7.4878   1.4268 -0.6764646 2.233181 
1 1 1   11   26   49 o   20.645   0.3631   4.3417   0.1482   4.0806   0.2231   4.5482   0.1984   20.065   0.5559   21.225   0.4673 -1.160192 0.7261847 
1 1 1   11   26   50 f   3.2812   1.0081  -0.0062   0.1246   0.0669   0.1826  -0.0698   0.1704   3.6329   1.5141   2.9296   1.3315 0.7033048 2.016244 
1 1 1   11   26   51 o   3.5518   1.0239   0.0817   0.1146   0.1094   0.1671   0.0571   0.1575   3.7320   1.4890   3.3717   1.4057 0.3603249 2.047702 
1 1 1   11   26   52 o   12.740   0.4173   1.6647   0.1057   1.6213   0.1572   1.7005   0.1427   12.570   0.6252   12.909   0.5528 -0.3393745 0.8345621 
1 1 1   11   26   53 o   7.1842   0.6038   0.5416   0.0856   0.5174   0.1115   0.5765   0.1337   7.0166   0.7944   7.3517   0.9096 -0.3350930 1.207699 
1 1 1   11   26   54 o   13.498   0.2641   1.9193   0.0652   2.0436   0.0793   1.6601   0.1145   14.240   0.2785   12.756   0.4489 1.484163 0.5282776 
1 1 1   11   26   55 f   4.8217   0.7680   0.2735   0.0716   0.2695   0.0939   0.2791   0.1106   4.8295   1.0057   4.8140   1.1609 0.1553202E-01 1.535982 
1 1 1   11   26   56 o   3.9011   0.8074   0.1805   0.0720   0.0986   0.1021   0.2613   0.1014   3.1081   1.1837   4.6941   1.0984 -1.586040 1.614788 
1 1 1   11   26   57 o   5.6271   0.5499   0.3435   0.0612   0.3819   0.0845   0.3010   0.0888   5.9972   0.7042   5.2569   0.8448 0.7403607 1.099813 
1 1 1   11   26   58 o   3.5158   0.7529   0.1450   0.0577   0.1587   0.0800   0.1302   0.0833   3.6780   1.0408   3.3537   1.0883 0.3243070 1.505839 
1 1 1   11   26   59 o   2.3093   0.6883   0.0213   0.0547   0.0039   0.0790   0.0374   0.0758   2.2025   0.9588   2.4160   0.9877 -0.2135065 1.376583 
1 1 1   11   26   60 o   4.9329   0.5006   0.2643   0.0465   0.3421   0.0666   0.1902   0.0650   5.7296   0.5816   4.1361   0.8149 1.593531 1.001134 
1 1 1   11   26   61 o   6.0089   0.3386   0.3810   0.0396   0.4427   0.0534   0.3058   0.0589   6.5863   0.4052   5.4314   0.5426 1.154839 0.6772135 
1 1 1   11   26   62 o   4.3233   0.5695   0.2635   0.0409   0.3233   0.0477   0.1000   0.0789   5.6231   0.4245   3.0235   1.0569 2.599624 1.138995 
1 1 1   11   26   63 o   2.0262   0.6349  -0.0088   0.0506  -0.0014   0.0660  -0.0195   0.0788   1.9991   0.8732   2.0533   0.9218 -0.5419433E-01 1.269776 
1 1 1   11   26   64 o   1.7159   0.5741  -0.0722   0.0524  -0.0642   0.0742  -0.0801   0.0739   1.7530   0.8232   1.6788   0.8005 0.7422745E-01 1.148292 
1 1 1   11   27    0 o   20.015   2.4415   4.3254   1.2696   4.3254   1.2696   4.3254   1.2696   20.015   3.4528   20.015   3.4528 0.000000 0.000000 
1 1 1   11   27    1 o   39.123   1.2292   15.373   0.9603   16.106   1.3443   14.609   1.3722   40.080   1.6770   38.165   1.7978 1.914616 2.458494 
1 1 1   11   27    2 f   73.101   0.8864   53.545   1.2951   54.580   1.8108   52.461   1.8531   73.827   1.2264   72.375   1.2802 1.452126 1.772850 
1 1 1   11   27    3 o   49.102   1.1097   24.154   1.0808   24.078   1.4382   24.254   1.6383   49.020   1.4670   49.184   1.6655 -0.1643753 2.219438 
1 1 1   11   27    4 o   92.053   0.8592   84.855   1.5817   83.117   2.2307   86.612   2.2431   91.104   1.2243   93.002   1.2059 -1.897591 1.718456 
1 1 1   11   27    5 o   18.942   2.4652   3.7429   0.8992   3.7572   1.2541   3.7277   1.2900   18.990   3.4273   18.895   3.5443 0.9511375E-01 4.930357 
1 1 1   11   27    6 o   77.928   0.8747   60.814   1.3623   60.690   1.8914   60.947   1.9638   77.848   1.2148   78.008   1.2587 -0.1602631 1.749319 
1 1 1   11   27    7 o   70.581   0.8718   49.898   1.2304   51.136   1.7421   48.666   1.7381   71.456   1.2190   69.707   1.2467 1.749565 1.743635 
1 1 1   11   27    8 o   20.379   1.9428   4.1762   0.7898   3.7742   1.0921   4.6169   1.1436   19.349   2.8222   21.409   2.6707 -2.060400 3.885548 
1 1 1   11   27    9 o   68.039   0.9121   45.836   1.2103   44.064   1.5355   48.743   1.9670   66.334   1.1574   69.743   1.4101 -3.409332 1.824274 
1 1 1   11   27   10 o   32.324   1.2534   10.534   0.8060   11.139   1.1061   9.8488   1.1770   33.326   1.6595   31.323   1.8788 2.002298 2.506763 
1 1 1   11   27   11 o   86.208   0.7456   74.408   1.2856   74.056   1.8114   74.766   1.8248   86.003   1.0531   86.414   1.0558 -0.4111252 1.491266 
1 1 1   11   27   12 o   57.773   0.8147   33.428   0.9413   33.457   1.3309   33.399   1.3315   57.798   1.1513   57.749   1.1529 0.4951096E-01 1.629318 
1 1 1   11   27   13 o   17.770   2.1149   3.2411   0.7351   3.3170   1.0228   3.1601   1.0573   18.129   2.8209   17.412   3.1518 0.7162399 4.229844 
1 1 1   11   27   14 o   54.990   0.8279   30.287   0.9103   30.204   1.2729   30.375   1.3024   54.914   1.1590   55.067   1.1825 -0.1532402 1.655794 
1 1 1   11   27   15 o   42.302   0.9351   17.925   0.7909   17.541   1.1029   18.331   1.1348   41.837   1.3182   42.768   1.3266 -0.9313965 1.870155 
1 1 1   11   27   16 o   34.944   1.0604   12.246   0.7411   12.126   1.0419   12.369   1.0543   34.771   1.4982   35.117   1.5012 -0.3468819 2.120898 
1 1 1   11   27   17 o   22.923   1.5001   5.2790   0.6871   5.0884   0.9464   5.4914   0.9990   22.487   2.1044   23.358   2.1383 -0.8712120 3.000151 
1 1 1   11   27   18 o   38.794   0.9382   15.099   0.7275   15.438   1.0195   14.747   1.0386   39.241   1.2990   38.348   1.3542 0.8928566 1.876452 
1 1 1   11   27   19 o   46.816   0.8371   21.982   0.7833   21.197   1.1136   22.750   1.1019   45.986   1.2108   47.646   1.1563 -1.660282 1.674247 
1 1 1   11   27   20 o   50.970   0.7806   25.988   0.7949   26.978   1.1576   25.105   1.0935   51.886   1.1155   50.055   1.0923 1.831059 1.561258 
1 1 1   11   27   21 o   24.903   1.3231   6.3236   0.6501   7.1130   0.8905   5.4231   0.9511   26.605   1.6736   23.202   2.0496 3.402597 2.646148 
1 1 1   11   27   22 o   76.577   0.6584   58.700   1.0081   57.438   1.4030   60.047   1.4493   75.727   0.9264   77.427   0.9359 -1.699799 1.316859 
1 1 1   11   27   23 f   64.840   0.6569   42.120   0.8518   42.465   1.2003   41.771   1.2091   65.108   0.9218   64.572   0.9362 0.5362244 1.313810 
1 1 1   11   27   24 o   34.422   0.9063   11.930   0.6220   12.734   0.8677   11.081   0.8920   35.625   1.2179   33.219   1.3426 2.405560 1.812666 
1 1 1   11   27   25 o   48.778   0.6972   23.854   0.6801   24.050   0.9578   23.654   0.9658   48.982   0.9777   48.575   0.9942 0.4069214 1.394362 
1 1 1   11   27   26 o   36.714   0.7752   13.520   0.5691   13.314   0.7956   13.736   0.8145   36.428   1.0920   37.000   1.1006 -0.5710945 1.550454 
1 1 1   11   27   27 o   14.070   1.7512   2.0517   0.4812   2.1621   0.6708   1.9346   0.6906   14.590   2.2987   13.550   2.6425 1.040051 3.502363 
1 1 1   11   27   28 o   30.299   0.8410   9.2206   0.5095   9.1931   0.7103   9.2497   0.7311   30.255   1.1738   30.344   1.2048 -0.8950615E-01 1.682038 
1 1 1   11   27   29 o   46.962   0.6245   22.086   0.5861   23.287   0.8449   20.972   0.8138   48.192   0.8766   45.732   0.8898 2.459980 1.249061 
1 1 1   11   27   30 f   54.496   0.5818   29.785   0.6338   29.907   0.8832   29.655   0.9101   54.614   0.8086   54.378   0.8368 0.2359772 1.163612 
1 1 1   11   27   31 o   9.4351   2.0097   0.9353   0.4127   0.8024   0.5907   1.0619   0.5768   8.8970   2.8975   9.9732   2.7857 -1.076162 4.019372 
1 1 1   11   27   32 o   22.304   0.9117   5.0148   0.4065   5.2080   0.5816   4.8302   0.5685   22.726   1.2797   21.883   1.2989 0.8425522 1.823349 
1 1 1   11   27   33 o   51.665   0.5208   26.763   0.5380   27.294   0.7726   26.263   0.7495   52.161   0.7406   51.168   0.7324 0.9933929 1.041567 
1 1 1   11   27   34 o   27.868   0.6676   7.7967   0.3716   8.1145   0.5428   7.5163   0.5099   28.400   0.9556   27.337   0.9326 1.062872 1.335286 
1 1 1   11   27   35 o   15.856   1.0117   2.5516   0.3207   2.6558   0.4588   2.4519   0.4485   16.175   1.4182   15.537   1.4433 0.6373501 2.023487 
1 1 1   11   27   36 o   35.426   0.5238   12.602   0.3709   12.801   0.5336   12.416   0.5160   35.695   0.7475   35.157   0.7339 0.5380020 1.047528 
1 1 1   11   27   37 f   22.078   0.6993   4.9199   0.3086   4.8916   0.4443   4.9464   0.4289   22.012   1.0092   22.143   0.9684 -0.1313229 1.398626 
1 1 1   11   27   38 o   12.604   1.0740   1.6285   0.2699   1.7975   0.3865   1.4677   0.3771   13.254   1.4582   11.954   1.5773 1.300551 2.148088 
1 1 1   11   27   39 o   17.296   0.9061   3.0212   0.2959   3.1566   0.5155   2.9547   0.3614   17.525   1.4708   17.067   1.0588 0.4584217 1.812200 
1 1 1   11   27   40 o   25.598   0.5823   6.6409   0.2945   6.4450   0.4490   6.7889   0.3902   25.245   0.8893   25.951   0.7518 -0.7061443 1.164523 
1 1 1   11   27   41 o   9.4511   1.3217   0.9769   0.2421   0.8390   0.3648   1.0856   0.3237   8.6878   2.1160   10.214   1.5844 -1.526506 2.643495 
1 1 1   11   27   42 f   12.827   1.0804   1.7250   0.2754   1.9044   0.3851   1.5373   0.3940   13.549   1.4213   12.105   1.6275 1.443444 2.160777 
1 1 1   11   27   43 o   6.4303   1.6426   0.3873   0.2594   0.3062   0.3177   0.5495   0.4495   5.7114   2.1077   7.1491   2.5199 -1.437711 3.285127 
1 1 1   11   27   44 o   8.4187   1.4093   0.8183   0.2363   0.9855   0.3262   0.6337   0.3428   9.4226   1.7956   7.4149   2.1727 2.007669 2.818650 
1 1 1   11   27   45 o   8.5585   1.3690   0.8256   0.2283   0.6756   0.3021   1.0252   0.3485   7.6345   1.9671   9.4825   1.9046 -1.848045 2.738072 
1 1 1   11   27   46 f   5.8245   1.2306   0.3881   0.1565   0.3131   0.2343   0.4484   0.2103   5.3661   1.8250   6.2829   1.6514 -0.9167705 2.461279 
1 1 1   11   27   47 o   9.1069   0.7689   0.8839   0.1376   0.7570   0.2035   0.9907   0.1868   8.4465   1.2045   9.7673   0.9560 -1.320844 1.537779 
1 1 1   11   27   48 o   9.2465   0.7027   0.8979   0.1295   0.8753   0.1893   0.9177   0.1776   9.1177   1.0383   9.3754   0.9471 -0.2576923 1.405362 
1 1 1   11   27   49 o   4.5863   1.0922   0.2354   0.1186   0.2288   0.1741   0.2411   0.1619   4.5504   1.5716   4.6221   1.5171 -0.7171297E-01 2.184401 
1 1 1   11   27   50 o   11.318   0.4701   1.3164   0.1061   1.3248   0.1566   1.3093   0.1441   11.339   0.6907   11.297   0.6379 0.4205322E-01 0.9401888 
1 1 1   11   27   51 o   3.9130   0.9980   0.1634   0.0999   0.1649   0.1486   0.1621   0.1348   3.9459   1.4433   3.8801   1.3789 0.6582308E-01 1.996096 
1 1 1   11   27   52 o   11.996   0.3775   1.4776   0.0905   1.4069   0.1281   1.5481   0.1278   11.702   0.5474   12.291   0.5201 -0.5892963 0.7550602 
1 1 1   11   27   53 o   2.6066   0.8052   0.0030   0.0792  -0.0306   0.1050   0.0472   0.1207   2.3204   1.0516   2.8928   1.2195 -0.5723560 1.610345 
1 1 1   11   27   54 o   2.8748   0.8166   0.0667   0.0733   0.0984   0.0981   0.0265   0.1102   3.0891   1.1648   2.6604   1.1448 0.4287195 1.633177 
1 1 1   11   27   55 o   3.6041   0.7772   0.1555   0.0644   0.2019   0.0857   0.0951   0.0977   4.1493   1.0348   3.0589   1.1599 1.090361 1.554392 
1 1 1   11   27   56 o   3.2734   0.7814   0.1213   0.0606   0.1098   0.0818   0.1354   0.0901   3.1346   1.0776   3.4121   1.1317 -0.2775414 1.562719 
1 1 1   11   27   57 o   2.2398   0.6856   0.0071   0.0562  -0.0018   0.0753   0.0181   0.0843   2.1202   0.9295   2.3594   1.0080 -0.2392278 1.371136 
1 1 1   11   27   58 o   7.2065   0.3620   0.5350   0.0519   0.5484   0.0779   0.5244   0.0695   7.2766   0.5356   7.1365   0.4872 0.1400824 0.7240682 
1 1 1   11   27   59 o   2.5683   0.6606   0.0528   0.0481  -0.0025   0.0670   0.1115   0.0690   2.0053   0.8780   3.1312   0.9874 -1.125972 1.321288 
1 1 1   11   27   60 o   5.2126   0.3784   0.2817   0.0394   0.3026   0.0558   0.2610   0.0556   5.4118   0.5154   5.0133   0.5541 0.3984671 0.7567160 
1 1 1   11   27   61 o   2.7311   0.6021   0.0739   0.0437   0.1394   0.0586  -0.0082   0.0657   3.5159   0.8432   1.9463   0.8597 1.569652 1.204134 
1 1 1   11   27   62 o   2.1202   0.6581  -0.0044   0.0540   0.0131   0.0765  -0.0218   0.0762   2.2358   0.9577   2.0046   0.9028 0.2311954 1.316151 
1 1 1   11   27   63 o   2.4226   0.6722   0.0476   0.0475   0.0461   0.0669   0.0491   0.0673   2.4064   0.9480   2.4388   0.9533 -0.3237677E-01 1.344377 
1 1 1   11   28    0 o  132.936   1.1909  177.097   4.4763  177.097   4.4763  177.097   4.4763  132.936   1.6842  132.936   1.6842 0.000000 0.000000 
1 1 1   11   28    1 o   98.027   0.9683   96.158   1.8894   94.865   2.5425   97.752   2.8234   97.302   1.3065   98.752   1.4296 -1.450081 1.936660 
1 1 1   11   28    2 o   41.453   1.4337   17.144   1.1241   16.893   1.3766   17.645   1.9477   41.034   1.6774   41.873   2.3257 -0.8386803 2.867489 
1 1 1   11   28    3 o   97.312   0.8482   94.775   1.6462   93.776   2.2404   95.947   2.4269   96.761   1.1577   97.864   1.2399 -1.102287 1.696391 
1 1 1   11   28    4 o   36.075   1.1827   13.014   0.8518   12.330   1.1632   13.805   1.2508   35.057   1.6590   37.093   1.6861 -2.035595 2.365402 
1 1 1   11   28    5 o   67.296   0.7954   45.356   1.0705   45.345   1.5044   45.368   1.5235   67.288   1.1179   67.304   1.1318 -0.1589203E-01 1.590797 
1 1 1   11   28    6 o   33.738   1.1598   11.404   0.7820   10.923   1.0830   11.927   1.1305   32.996   1.6410   34.479   1.6394 -1.482880 2.319600 
1 1 1   11   28    7 o   72.613   0.7423   52.775   1.0778   51.443   1.5059   54.173   1.5431   71.675   1.0505   73.552   1.0490 -1.877472 1.484589 
1 1 1   11   28    8 o   30.001   1.2401   9.0529   0.7427   9.5410   1.0399   8.5446   1.0610   30.833   1.6863   29.170   1.8187 1.662855 2.480159 
1 1 1   11   28    9 o   93.426   0.7251   87.405   1.3547   87.253   1.9211   87.555   1.9108   93.344   1.0290   93.507   1.0217 -0.1621552 1.450103 
1 1 1   11   28   10 o   99.443   0.7861   99.055   1.5634  100.091   2.2152   98.028   2.2067   99.962   1.1080   98.925   1.1153 1.036705 1.572146 
1 1 1   11   28   11 o   49.955   0.8866   24.933   0.8784   25.597   1.3393   24.433   1.1636   50.530   1.3252   49.381   1.1782 1.149223 1.773225 
1 1 1   11   28   12 o   45.424   0.8730   20.657   0.7926   20.063   1.0962   21.307   1.1473   44.741   1.2250   46.107   1.2441 -1.365192 1.745999 
1 1 1   11   28   13 o   46.674   0.8407   21.835   0.7845   22.555   1.1120   21.122   1.1069   47.441   1.1719   45.907   1.2056 1.534134 1.681335 
1 1 1   11   28   14 o   57.127   0.7498   32.680   0.8565   31.924   1.1964   33.474   1.2269   56.450   1.0597   57.804   1.0612 -1.354092 1.499699 
1 1 1   11   28   15 o   19.618   1.6397   3.8872   0.6410   4.3090   0.9143   3.4792   0.8991   20.674   2.2112   18.562   2.4219 2.112001 3.279467 
1 1 1   11   28   16 o   30.944   1.0581   9.6014   0.6545   9.2704   0.9067   9.9614   0.9456   30.389   1.4918   31.500   1.5010 -1.111372 2.116247 
1 1 1   11   28   17 f   59.358   0.6991   35.294   0.8298   35.160   1.1614   35.433   1.1861   59.245   0.9801   59.472   0.9972 -0.2274933 1.398244 
1 1 1   11   28   18 o   21.691   1.4195   4.7363   0.6131   4.1545   0.8503   5.3661   0.8847   20.298   2.0945   23.084   1.9164 -2.786325 2.838946 
1 1 1   11   28   19 o   40.168   0.8445   16.169   0.6781   16.617   0.9778   15.753   0.9412   40.703   1.2011   39.633   1.1874 1.070797 1.688997 
1 1 1   11   28   20 o   49.722   0.7535   24.828   0.7475   24.090   1.0860   25.493   1.0305   49.014   1.1079   50.431   1.0217 -1.417110 1.507061 
1 1 1   11   28   21 o   19.132   1.4741   3.6991   0.5639   3.6729   0.7890   3.7264   0.8064   19.064   2.0693   19.199   2.1000 -0.1353073 2.948191 
1 1 1   11   28   22 o   16.880   1.6046   2.8901   0.5413   3.0204   0.7663   2.7603   0.7648   17.265   2.2191   16.495   2.3183 0.7700081 3.209189 
1 1 1   11   28   23 o   50.322   0.6718   25.411   0.6755   26.184   0.9457   24.606   0.9652   51.108   0.9252   49.537   0.9742 1.570408 1.343572 
1 1 1   11   28   24 o   40.967   0.7238   16.836   0.5928   17.465   0.8421   16.218   0.8348   41.727   1.0091   40.207   1.0381 1.520760 1.447699 
1 1 1   11   28   25 o   43.043   0.6786   18.582   0.5841   18.602   0.8205   18.561   0.8317   43.067   0.9526   43.018   0.9667 0.4933548E-01 1.357135 
1 1 1   11   28   26 o   29.405   0.8433   8.6825   0.4946   7.8451   0.6880   9.5780   0.7115   27.934   1.2316   30.875   1.1522 -2.941740 1.686526 
1 1 1   11   28   27 o   24.679   0.9354   6.1379   0.4613   6.4241   0.6522   5.8514   0.6526   25.259   1.2910   24.099   1.3541 1.160536 1.870885 
1 1 1   11   28   28 o   17.465   1.2055   3.0912   0.4210   3.1160   0.6010   3.0674   0.5900   17.532   1.7140   17.398   1.6956 0.1346474 2.410948 
1 1 1   11   28   29 o   37.446   0.6322   14.051   0.4730   14.715   0.6883   13.456   0.6510   38.282   0.8990   36.610   0.8891 1.672638 1.264366 
1 1 1   11   28   30 o   26.068   0.7698   6.8286   0.4010   7.1615   0.5814   6.5267   0.5537   26.673   1.0899   25.464   1.0873 1.209225 1.539520 
1 1 1   11   28   31 o   27.970   0.6856   7.8664   0.3834   8.0139   0.5502   7.7272   0.5346   28.224   0.9747   27.716   0.9644 0.5076427 1.371224 
1 1 1   11   28   32 o   12.579   1.3747   1.6487   0.3357   1.8861   0.4802   1.4219   0.4694   13.582   1.7678   11.575   2.1057 2.007334 2.749351 
1 1 1   11   28   33 o   34.302   0.5665   11.815   0.3884   12.214   0.5597   11.445   0.5395   34.859   0.8028   33.745   0.7994 1.114872 1.132943 
1 1 1   11   28   34 o   30.359   0.5822   9.2719   0.3534   8.9814   0.4984   9.5658   0.5012   29.878   0.8340   30.840   0.8126 -0.9614029 1.164413 
1 1 1   11   28   35 o   10.192   1.4298   1.1215   0.2837   0.8770   0.4123   1.3413   0.3909   8.9663   2.2907   11.418   1.7119 -2.451485 2.859691 
1 1 1   11   28   36 o   32.196   0.4935   10.430   0.3173   10.305   0.4605   10.543   0.4377   32.006   0.7194   32.385   0.6758 -0.3785591 0.9870365 
1 1 1   11   28   37 o   26.165   0.5601   6.8943   0.2909   6.9727   0.4400   6.8333   0.3879   26.284   0.8369   26.045   0.7446 0.2392616 1.120223 
1 1 1   11   28   38 o   11.572   1.3034   1.3912   0.2738   1.5155   0.4906   1.3350   0.3299   11.762   2.1667   11.382   1.4493 0.3799829 2.606758 
1 1 1   11   28   39 o   8.2609   1.4076   0.7505   0.2296   0.8016   0.3392   0.7073   0.3120   8.5137   2.0197   8.0080   1.9612 0.5056257 2.815242 
1 1 1   11   28   40 o   17.575   0.7039   3.1113   0.2458   3.4560   0.3748   2.8513   0.3255   18.412   1.0178   16.738   0.9725 1.674335 1.407717 
1 1 1   11   28   41 o   16.523   0.8603   2.8547   0.2697   2.9500   0.3360   2.6822   0.4520   17.001   0.9882   16.045   1.4086 0.9562054 1.720632 
1 1 1   11   28   42 o   7.5298   1.2469   0.5999   0.1872   0.9170   0.2946   0.3852   0.2424   9.1367   1.6749   5.9228   1.8477 3.213916 2.493838 
1 1 1   11   28   43 f   3.7438   1.1649  -0.0847   0.1749   0.1037   0.2619  -0.2362   0.2349   4.4212   1.8260   3.0664   1.4470 1.354797 2.329854 
1 1 1   11   28   44 o   9.0450   0.8916   0.8637   0.1607   0.8635   0.2373   0.8638   0.2184   9.0232   1.3148   9.0668   1.2045 -0.4361629E-01 1.783165 
1 1 1   11   28   45 o   4.0001   1.1362   0.0945   0.1450  -0.0236   0.2137   0.1953   0.1975   3.5112   1.5509   4.4890   1.6608 -0.9777365 2.272355 
1 1 1   11   28   46 o   8.9565   0.8506   0.8614   0.1515   0.9047   0.2072   0.8118   0.2220   9.2370   1.1214   8.6759   1.2794 0.5611296 1.701276 
1 1 1   11   28   47 o   9.2655   0.7864   0.9133   0.1454   0.8564   0.1984   0.9793   0.2139   8.9576   1.1074   9.5735   1.1169 -0.6158609 1.572815 
1 1 1   11   28   48 o   5.9287   1.1113   0.4337   0.1398   0.5494   0.1861   0.2839   0.2117   6.9167   1.3945   4.9407   1.7307 1.976025 2.222597 
1 1 1   11   28   49 o   6.5927   0.8506   0.4892   0.1083   0.4528   0.1628   0.5181   0.1451   6.2504   1.3413   6.9350   1.0464 -0.6845884 1.701203 
1 1 1   11   28   50 o   7.4562   0.6511   0.5917   0.0967   0.6684   0.1437   0.5283   0.1307   7.9005   0.9093   7.0120   0.9321 0.8884821 1.302210 
1 1 1   11   28   51 o   4.0420   0.9477   0.1972   0.0895   0.1820   0.1358   0.2088   0.1189   3.9260   1.3851   4.1580   1.2938 -0.2320797 1.895362 
1 1 1   11   28   52 o   2.7459   0.8171   0.0217   0.0821  -0.0717   0.1195   0.1054   0.1131   2.2808   1.0649   3.2110   1.2395 -0.9302504 1.634185 
1 1 1   11   28   53 o   4.4455   0.8047   0.2391   0.0735   0.1768   0.1043   0.3004   0.1035   3.8193   1.2153   5.0718   1.0552 -1.252440 1.609499 
1 1 1   11   28   54 o   4.2443   0.7469   0.2118   0.0628   0.2094   0.0835   0.2149   0.0954   4.2468   0.9985   4.2417   1.1112 0.5075455E-02 1.493891 
1 1 1   11   28   55 f   2.1375   0.6783  -0.0185   0.0600  -0.0146   0.0798  -0.0235   0.0908   2.0955   0.9345   2.1795   0.9833 -0.8395243E-01 1.356554 
1 1 1   11   28   56 f   2.6818   0.7219   0.0663   0.0545   0.0855   0.0737   0.0431   0.0811   2.8512   1.0187   2.5124   1.0232 0.3388107 1.443855 
1 1 1   11   28   57 f   2.8378   0.6937   0.0797   0.0490   0.0451   0.0650   0.1253   0.0747   2.3784   0.9350   3.2972   1.0249 -0.9187968 1.387329 
1 1 1   11   28   58 o   2.4647   0.6784   0.0513   0.0478   0.0575   0.0617   0.0419   0.0756   2.4782   0.9258   2.4511   0.9918 0.2702594E-01 1.356793 
1 1 1   11   28   59 o   3.5495   0.6130   0.1428   0.0432   0.1498   0.0604   0.1356   0.0617   3.6471   0.8444   3.4520   0.8888 0.1951468 1.225962 
1 1 1   11   28   60 o   6.1869   0.2813   0.3980   0.0340   0.3427   0.0515   0.4408   0.0453   5.7829   0.4454   6.5910   0.3435 -0.8080397 0.5625106 
1 1 1   11   28   61 o   3.1261   0.6224   0.1111   0.0412   0.0875   0.0597   0.1326   0.0570   2.8209   0.9210   3.4313   0.8375 -0.6103928 1.244835 
1 1 1   11   29    0 o  110.058   0.7432  121.266   2.3131  121.266   2.3131  121.266   2.3131  110.058   1.0511  110.058   1.0511 0.000000 0.000000 
1 1 1   11   29    1 o   43.990   1.0353   18.864   0.8828   17.335   1.1009   21.617   1.4775   41.578   1.3240   46.401   1.5921 -4.823299 2.070624 
1 1 1   11   29    2 o   11.817   2.7558   1.3011   0.8018   1.9993   1.1093   0.5370   1.1603   13.778   3.8680   9.8562   3.9264 3.922117 5.511608 
1 1 1   11   29    3 o   28.977   1.4669   8.5184   0.8436   9.3599   1.1663   7.5950   1.2217   30.505   1.9116   27.450   2.2254 3.054548 2.933700 
1 1 1   11   29    4 f   94.327   0.7911   89.158   1.4923   88.989   2.1178   89.325   2.1033   94.238   1.1236   94.417   1.1138 -0.1791916 1.582135 
1 1 1   11   29    5 o   40.888   1.0769   16.799   0.8790   18.008   1.2452   15.598   1.2410   42.361   1.4698   39.414   1.5743 2.947018 2.153738 
1 1 1   11   29    6 o   38.036   1.0439   14.491   0.7917   14.167   1.0734   14.878   1.1726   37.575   1.4283   38.498   1.5229 -0.9223671 2.087870 
1 1 1   11   29    7 o   58.508   0.7969   34.310   0.9302   34.373   1.2719   34.237   1.3638   58.571   1.0858   58.445   1.1667 0.1253777 1.593792 
1 1 1   11   29    8 o   37.528   1.0179   14.166   0.7611   14.550   1.0405   13.723   1.1161   38.084   1.3660   36.973   1.5094 1.111065 2.035743 
1 1 1   11   29    9 o   88.632   0.7476   78.632   1.3229   77.484   1.8111   79.945   1.9368   87.944   1.0297   89.321   1.0842 -1.376434 1.495242 
1 1 1   11   29   10 o   35.806   1.0056   12.862   0.7182   11.625   1.0016   14.172   1.0304   34.030   1.4717   37.583   1.3708 -3.553082 2.011182 
1 1 1   11   29   11 o   9.4431   2.4459   0.7173   0.6137   0.9927   0.8593   0.4306   0.8768   10.241   3.4948   8.6451   3.4228 1.596061 4.891721 
1 1 1   11   29   12 o   35.354   0.9322   12.543   0.6587   12.614   0.9172   12.467   0.9466   35.459   1.2934   35.249   1.3428 0.2106247 1.864375 
1 1 1   11   29   13 o   21.311   1.4385   4.5883   0.6114   4.9653   0.8633   4.2087   0.8661   22.199   1.9444   20.423   2.1205 1.775688 2.877019 
1 1 1   11   29   14 o   55.092   0.7065   30.415   0.7784   30.840   1.1038   29.995   1.0978   55.475   0.9949   54.709   1.0033 0.7657242 1.412946 
1 1 1   11   29   15 f   44.647   0.7613   19.969   0.6792   19.595   0.9377   20.382   0.9852   44.210   1.0605   45.085   1.0926 -0.8751984 1.522660 
1 1 1   11   29   16 o   51.333   0.7120   26.418   0.7309   26.711   1.0298   26.122   1.0375   51.620   0.9975   51.045   1.0163 0.5748482 1.424013 
1 1 1   11   29   17 o   53.859   0.6777   29.076   0.7300   28.976   1.0260   29.179   1.0388   53.765   0.9542   53.952   0.9627 -0.1871376 1.355447 
1 1 1   11   29   18 o   29.238   0.9686   8.5770   0.5658   8.2432   0.7790   8.9499   0.8232   28.638   1.3600   29.838   1.3795 -1.200003 1.937204 
1 1 1   11   29   19 o   34.865   0.8560   12.225   0.5960   11.630   0.8505   12.799   0.8354   34.026   1.2498   35.704   1.1699 -1.678650 1.711951 
1 1 1   11   29   20 o   52.478   0.6781   27.451   0.7073   29.038   1.0726   26.231   0.9408   53.806   0.9968   51.151   0.9196 2.655453 1.356210 
1 1 1   11   29   21 o   43.079   0.6927   18.615   0.5968   18.797   0.8444   18.433   0.8437   43.290   0.9753   42.868   0.9841 0.4225235 1.385496 
1 1 1   11   29   22 o   32.418   0.8135   10.557   0.5274   10.520   0.7394   10.595   0.7526   32.362   1.1423   32.475   1.1587 -0.1124191 1.627099 
1 1 1   11   29   23 o   8.9295   2.1494   0.7666   0.4622   0.8998   0.6541   0.6338   0.6532   9.4211   3.0482   8.4379   3.0313 0.9832191 4.298832 
1 1 1   11   29   24 o   25.427   0.9257   6.5078   0.4702   6.0659   0.6548   6.9780   0.6755   24.534   1.3345   26.321   1.2832 -1.787544 1.851341 
1 1 1   11   29   25 o   36.492   0.6732   13.373   0.4913   13.665   0.6982   13.088   0.6913   36.886   0.9465   36.098   0.9575 0.7888527 1.346343 
1 1 1   11   29   26 o   35.812   0.6508   12.875   0.4659   12.341   0.6516   13.433   0.6665   35.052   0.9295   36.573   0.9112 -1.521145 1.301633 
1 1 1   11   29   27 o   28.258   0.7369   8.0318   0.4160   8.5736   0.5946   7.5122   0.5822   29.196   1.0182   27.321   1.0654 1.874472 1.473758 
1 1 1   11   29   28 o   28.102   0.7109   7.9491   0.3994   7.9028   0.5721   7.9931   0.5577   28.019   1.0210   28.185   0.9894 -0.1653175 1.421750 
1 1 1   11   29   29 o   35.026   0.5940   12.330   0.4161   12.322   0.5927   12.337   0.5843   35.014   0.8463   35.038   0.8338 -0.2412033E-01 1.188082 
1 1 1   11   29   30 o   38.441   0.5445   14.845   0.4185   14.443   0.5893   15.253   0.5945   37.915   0.7771   38.967   0.7628 -1.051781 1.088979 
1 1 1   11   29   31 o   12.632   1.3052   1.6761   0.3137   1.2518   0.4366   2.1287   0.4510   10.823   2.0918   14.441   1.5616 -3.617846 2.610457 
1 1 1   11   29   32 o   13.397   1.1038   1.8410   0.2940   1.6086   0.4139   2.0779   0.4178   12.523   1.6525   14.271   1.4638 -1.748718 2.207539 
1 1 1   11   29   33 o   15.750   0.9382   2.5518   0.2924   2.2975   0.4314   2.7678   0.3976   14.991   1.4390   16.508   1.2044 -1.517086 1.876475 
1 1 1   11   29   34 o   15.616   0.9055   2.5093   0.2801   2.2867   0.4134   2.6983   0.3808   14.944   1.3832   16.288   1.1690 -1.343687 1.811030 
1 1 1   11   29   35 o   7.9869   1.4132   0.7002   0.2625   0.1764   0.3927   1.1236   0.3530   5.5789   2.2593   10.395   1.6981 -4.816127 2.826334 
1 1 1   11   29   36 o   7.1875   1.6206   0.5574   0.2685   0.4041   0.3990   0.6844   0.3631   6.5139   2.3663   7.8612   2.2149 -1.347336 3.241144 
1 1 1   11   29   37 f   24.045   0.6548   5.9320   0.3014   5.6316   0.4979   6.1059   0.3787   23.505   1.0592   24.585   0.7702 -1.079889 1.309599 
1 1 1   11   29   38 o   16.131   0.7321   2.6388   0.2354   2.8785   0.3506   2.4421   0.3176   16.791   1.0441   15.471   1.0266 1.319767 1.464227 
1 1 1   11   29   39 o   8.6896   1.1335   0.8179   0.1910   0.6886   0.2746   0.9391   0.2660   7.8894   1.7821   9.4898   1.4013 -1.600438 2.267084 
1 1 1   11   29   40 o   12.826   0.8019   1.7074   0.2019   1.7369   0.2633   1.6653   0.3147   13.004   1.0123   12.649   1.2440 0.3555498 1.603885 
1 1 1   11   29   41 o   6.8166   1.2205   0.5186   0.1651   0.5823   0.2555   0.4729   0.2162   7.1501   1.7895   6.4831   1.6602 0.6669860 2.441003 
1 1 1   11   29   42 o   4.6060   1.2015   0.1927   0.1482   0.2755   0.2171   0.1205   0.2027   5.0937   1.7556   4.1184   1.6409 0.9753466 2.403074 
1 1 1   11   29   43 f   7.8263   0.9051   0.6531   0.1415   0.6693   0.2065   0.6388   0.1943   7.9078   1.3055   7.7448   1.2541 0.1630349 1.810284 
1 1 1   11   29   44 o   6.8098   1.0345   0.5160   0.1411   0.3374   0.1918   0.7268   0.2083   5.4039   1.6351   8.2158   1.2676 -2.811874 2.068914 
1 1 1   11   29   45 o   4.8550   1.0770   0.2664   0.1234   0.1492   0.1799   0.3706   0.1696   4.0555   1.5637   5.6544   1.4815 -1.598851 2.154042 
1 1 1   11   29   46 o   4.4452   1.0201   0.1996   0.1131   0.3545   0.1668   0.0676   0.1539   5.4938   1.4831   3.3965   1.4010 2.097291 2.040158 
1 1 1   11   29   47 f   4.5249   1.0547   0.2232   0.1126   0.3266   0.1723   0.1460   0.1489   5.2163   1.5441   3.8334   1.4372 1.382936 2.109434 
1 1 1   11   29   48 o   8.9469   0.6631   0.8677   0.1152   0.6366   0.1613   1.1080   0.1645   7.6356   1.0564   10.258   0.8019 -2.622726 1.326271 
1 1 1   11   29   49 o   4.4311   1.0368   0.2429   0.1074   0.2145   0.1506   0.2722   0.1531   4.2058   1.4611   4.6563   1.4712 -0.4505424 2.073503 
1 1 1   11   29   50 o   2.8953   0.9020   0.0191   0.1014   0.0259   0.1351   0.0103   0.1533   2.8653   1.2507   2.9253   1.3001 -0.6004143E-01 1.804009 
1 1 1   11   29   51 o   5.5319   0.7855   0.3582   0.0852   0.2766   0.1180   0.4471   0.1231   4.7409   1.2328   6.3230   0.9736 -1.582086 1.570915 
1 1 1   11   29   52 o   2.9222   0.8390   0.0693   0.0764   0.0671   0.1140   0.0711   0.1029   2.9455   1.2088   2.8989   1.1637 0.4653215E-01 1.677925 
1 1 1   11   29   53 o   5.0961   0.6822   0.2958   0.0669   0.3137   0.0968   0.2795   0.0926   5.2507   0.9575   4.9416   0.9720 0.3090811 1.364412 
1 1 1   11   29   54 o   2.5977   0.7511   0.0459   0.0619   0.0558   0.0898   0.0370   0.0856   2.6873   1.0836   2.5081   1.0403 0.1792514 1.502128 
1 1 1   11   29   55 o   3.5260   0.7197   0.1443   0.0535   0.1375   0.0728   0.1523   0.0787   3.4453   0.9990   3.6068   1.0363 -0.1615188 1.439443 
1 1 1   11   29   56 o   4.4128   0.5541   0.2154   0.0471   0.2397   0.0640   0.1867   0.0696   4.7634   0.6717   4.0621   0.8814 0.7012506 1.108145 
1 1 1   11   29   57 o   1.8528   0.5978  -0.0384   0.0499  -0.0076   0.0724  -0.0662   0.0688   2.0429   0.9024   1.6626   0.7842 0.3802972 1.195543 
1 1 1   11   29   58 o   2.4976   0.6438   0.0515   0.0460   0.1016   0.0632  -0.0045   0.0669   3.0046   0.9452   1.9906   0.8744 1.013974 1.287611 
1 1 1   11   29   59 o   2.7395   0.6020   0.0814   0.0365   0.0683   0.0491   0.0975   0.0545   2.5303   0.8351   2.9488   0.8673 -0.4184303 1.203991 
1 1 1   11   29   60 o   3.9488   0.4538   0.1764   0.0315   0.1945   0.0385   0.1397   0.0548   4.3581   0.4411   3.5394   0.7933 0.8186433 0.9076734 
1 1 1   11   30    0 o   14.460   2.7291   2.5118   0.9622   2.5118   0.9622   2.5118   0.9622   14.460   3.8595   14.460   3.8595 0.000000 0.000000 
1 1 1   11   30    1 o   49.261   0.7762   24.331   0.7641   24.412   1.0602   24.243   1.1021   49.349   1.0742   49.174   1.1207 0.1755943 1.552324 
1 1 1   11   30    2 o   19.438   1.6258   3.7981   0.6245   3.0486   0.8501   4.6767   0.9204   17.352   2.4497   21.523   2.1382 -4.171276 3.251567 
1 1 1   11   30    3 o   33.141   1.0510   10.928   0.6890   10.363   0.9002   11.728   1.0706   32.125   1.4010   34.158   1.5671 -2.032543 2.102069 
1 1 1   11   30    4 o   14.015   2.1880   2.0782   0.5979   1.8421   0.8350   2.3267   0.8566   13.170   3.1975   14.860   2.9874 -1.689700 4.375959 
1 1 1   11   30    5 o   40.792   0.8419   16.709   0.6860   17.161   0.9556   16.228   0.9855   41.365   1.1551   40.218   1.2252 1.147186 1.683823 
1 1 1   11   30    6 o   43.301   0.8415   18.801   0.7285   19.082   1.0475   18.538   1.0137   43.613   1.2009   42.989   1.1790 0.6239624 1.682949 
1 1 1   11   30    7 o   38.893   0.9772   15.193   0.7601   15.231   1.0755   15.155   1.0745   38.942   1.3809   38.843   1.3831 0.9864044E-01 1.954477 
1 1 1   11   30    8 o   32.956   1.1313   10.930   0.7454   10.561   1.0529   11.300   1.0554   32.396   1.6250   33.517   1.5744 -1.120636 2.262635 
1 1 1   11   30    9 o   52.674   0.8209   27.833   0.8648   27.369   1.2141   28.311   1.2320   52.228   1.1623   53.120   1.1597 -0.8917084 1.641870 
1 1 1   11   30   10 o   24.404   1.4076   6.0397   0.6840   6.3522   0.9408   5.6893   0.9962   25.090   1.8749   23.718   2.1000 1.372114 2.815187 
1 1 1   11   30   11 o   42.366   0.8375   18.011   0.7081   17.937   0.9697   18.095   1.0365   42.277   1.1468   42.454   1.2208 -0.1765785 1.674978 
1 1 1   11   30   12 o   21.827   1.4103   4.8455   0.6119   5.2345   0.8449   4.4162   0.8875   22.771   1.8551   20.884   2.1247 1.886364 2.820647 
1 1 1   11   30   13 o   17.182   1.6665   3.0238   0.5673   3.2406   0.7703   2.7668   0.8385   17.883   2.1537   16.481   2.5439 1.401695 3.333087 
1 1 1   11   30   14 o   9.0300   2.3163   0.6788   0.5470   0.4327   0.7567   0.9483   0.7917   8.1678   3.1951   9.8923   3.3545 -1.724548 4.632670 
1 1 1   11   30   15 o   36.903   0.8019   13.666   0.5917   13.863   0.8504   13.481   0.8237   37.159   1.1443   36.646   1.1238 0.5133209 1.603888 
1 1 1   11   30   16 o   32.780   0.8332   10.789   0.5461   10.440   0.7653   11.150   0.7795   32.240   1.1870   33.319   1.1697 -1.079563 1.666458 
1 1 1   11   30   17 o   75.748   0.5983   57.515   0.9065   57.437   1.2804   57.594   1.2835   75.697   0.8457   75.800   0.8466 -0.1034927 1.196674 
1 1 1   11   30   18 o   36.166   0.7492   13.134   0.5419   13.058   0.7705   13.208   0.7622   36.062   1.0683   36.271   1.0507 -0.2089195 1.498444 
1 1 1   11   30   19 o   21.687   1.1183   4.7543   0.4847   4.6209   0.6930   4.8818   0.6780   21.384   1.6205   21.990   1.5416 -0.6062832 2.236649 
1 1 1   11   30   20 o   36.214   0.7225   13.172   0.5231   12.644   0.7336   13.718   0.7461   35.475   1.0340   36.954   1.0094 -1.479324 1.444996 
1 1 1   11   30   21 o   15.000   1.5127   2.3390   0.4323   1.7536   0.5977   2.9813   0.6261   12.870   2.4111   17.130   1.8274 -4.259961 3.025333 
1 1 1   11   30   22 o   11.683   1.8248   1.4631   0.4149   1.4536   0.5817   1.4730   0.5921   11.646   2.5663   11.719   2.5949 -0.7327652E-01 3.649568 
1 1 1   11   30   23 o   12.578   1.6509   1.6619   0.4049   1.7417   0.5561   1.5718   0.5906   13.037   2.1329   12.119   2.5203 0.9181185 3.301718 
1 1 1   11   30   24 o   34.178   0.6513   11.735   0.4446   12.565   0.6367   10.945   0.6212   35.361   0.9002   32.995   0.9414 2.365551 1.302523 
1 1 1   11   30   25 o   13.201   1.4246   1.8159   0.3641   2.1188   0.5224   1.5297   0.5078   14.399   1.8140   12.003   2.1972 2.396557 2.849231 
1 1 1   11   30   26 f   24.511   0.7584   6.0597   0.3717   5.9391   0.5269   6.1792   0.5245   24.266   1.0856   24.756   1.0593 -0.4905930 1.516793 
1 1 1   11   30   27 o   16.648   1.0530   2.8180   0.3481   3.2834   0.5035   2.3916   0.4819   17.981   1.4000   15.315   1.5732 2.665778 2.105952 
1 1 1   11   30   28 o   38.121   0.5277   14.603   0.4022   14.698   0.5637   14.505   0.5740   38.249   0.7369   37.992   0.7554 0.2571373 1.055307 
1 1 1   11   30   29 o   6.7598   1.6743   0.3770   0.3092  -0.0114   0.4528   0.7166   0.4234   5.3559   2.3129   8.1637   2.4215 -2.807814 3.348594 
1 1 1   11   30   30 o   30.923   0.5663   9.6455   0.3493   9.3384   0.5082   9.9203   0.4807   30.446   0.8346   31.399   0.7655 -0.9526005 1.132548 
1 1 1   11   30   31 o   11.520   1.2941   1.4194   0.2861   1.2213   0.4220   1.5878   0.3892   10.624   2.0597   12.417   1.5673 -1.792899 2.588168 
1 1 1   11   30   32 o   17.912   0.8689   3.3158   0.3061   2.9879   0.4626   3.5712   0.4083   17.076   1.3545   18.748   1.0888 -1.672846 1.737860 
1 1 1   11   30   33 o   6.1524   1.5695   0.3004   0.2720  -0.0268   0.3950   0.5951   0.3749   4.9075   2.1402   7.3974   2.2962 -2.489898 3.138956 
1 1 1   11   30   34 o   11.104   1.2159   1.3221   0.2600   1.1350   0.3769   1.4920   0.3592   10.211   1.9163   11.997   1.4971 -1.786010 2.431784 
1 1 1   11   30   35 o   6.7983   1.4711   0.5016   0.2214   0.6096   0.3166   0.3982   0.3096   7.4021   2.0628   6.1946   2.0979 1.207492 2.942116 
1 1 1   11   30   36 o   6.7225   1.4057   0.5058   0.2091   0.3431   0.3169   0.6313   0.2784   5.9007   2.1122   7.5443   1.8553 -1.643644 2.811313 
1 1 1   11   30   37 o   3.9487   1.2201  -0.0763   0.1920  -0.2593   0.2708   0.1089   0.2724   3.3360   1.5682   4.5613   1.8696 -1.225344 2.440193 
1 1 1   11   30   38 o   8.9449   1.0079   0.8459   0.1802   0.8189   0.2545   0.8731   0.2553   8.7943   1.4468   9.0954   1.4036 -0.3011446 2.015797 
1 1 1   11   30   39 o   4.6013   1.2761   0.1558   0.1768   0.2544   0.2411   0.0410   0.2601   5.0632   1.8395   4.1394   1.7693 0.9238424 2.552262 
1 1 1   11   30   40 o   16.230   0.5097   2.6871   0.1652   2.5972   0.2368   2.7724   0.2307   15.956   0.7419   16.504   0.6990 -0.5478058 1.019363 
1 1 1   11   30   41 o   4.0976   1.1951   0.0992   0.1585   0.0338   0.2515   0.1423   0.2042   3.9917   1.7239   4.2036   1.6556 -0.2118838 2.390126 
1 1 1   11   30   42 o   4.1685   1.1162   0.1512   0.1331   0.0541   0.1938   0.2378   0.1830   3.6598   1.5443   4.6773   1.6120 -1.017495 2.232347 
1 1 1   11   30   43 o   4.4432   1.1146   0.2117   0.1244   0.1960   0.1814   0.2256   0.1709   4.3566   1.5942   4.5297   1.5581 -0.1730738 2.229158 
1 1 1   11   30   44 o   8.0076   0.7678   0.6912   0.1221   0.7301   0.1665   0.6459   0.1795   8.2918   1.0041   7.7233   1.1618 0.5685191 1.535595 
1 1 1   11   30   45 o   13.676   0.4006   1.9156   0.1093   1.8299   0.1576   1.9951   0.1518   13.369   0.5895   13.984   0.5426 -0.6154661 0.8012266 
1 1 1   11   30   46 o   2.9785   0.9110   0.0127   0.1013  -0.0423   0.1454   0.0646   0.1413   2.7309   1.2375   3.2261   1.3372 -0.4952765 1.821997 
1 1 1   11   30   47 o   3.8119   0.9589   0.1648   0.0922   0.1866   0.1319   0.1439   0.1290   3.9840   1.3689   3.6398   1.3430 0.3441663 1.917706 
1 1 1   11   30   48 o   3.6496   0.8885   0.1433   0.0866   0.0397   0.1228   0.2457   0.1221   2.8515   1.2173   4.4477   1.2945 -1.596140 1.776905 
1 1 1   11   30   49 o   3.3091   0.8727   0.1150   0.0791   0.1595   0.1138   0.0733   0.1101   3.6571   1.2698   2.9611   1.1974 0.6959651 1.745327 
1 1 1   11   30   50 o   3.2127   0.8613   0.1080   0.0763   0.0940   0.1083   0.1219   0.1076   3.1018   1.2097   3.3236   1.2264 -0.2218339 1.722607 
1 1 1   11   30   51 o   2.4075   0.7618  -0.0306   0.0781  -0.0953   0.1092   0.0370   0.1116   2.0804   0.9836   2.7345   1.1635 -0.6541693 1.523608 
1 1 1   11   30   52 o   2.4302   0.7566  -0.0007   0.0719  -0.0254   0.1022   0.0236   0.1011   2.2988   1.0398   2.5615   1.0993 -0.2627683 1.513139 
1 1 1   11   30   53 o   3.1502   0.7889   0.1059   0.0640   0.0648   0.0902   0.1475   0.0907   2.7629   1.0967   3.5374   1.1343 -0.7745142 1.577815 
1 1 1   11   30   54 o   4.7286   0.6325   0.2511   0.0582   0.2817   0.0810   0.2183   0.0837   5.1112   0.7928   4.3460   0.9857 0.7651219 1.264945 
1 1 1   11   30   55 o   2.4123   0.7052   0.0335   0.0545   0.0396   0.0854   0.0293   0.0709   2.5258   1.0428   2.2987   0.9497 0.2271905 1.410475 
1 1 1   11   30   56 o   1.9507   0.6128  -0.0140   0.0480   0.0034   0.0703  -0.0291   0.0657   2.0902   0.9070   1.8113   0.8242 0.2788714 1.225513 
1 1 1   11   30   57 o   4.3318   0.4916   0.2003   0.0407   0.2600   0.0602   0.1500   0.0553   4.9864   0.6039   3.6771   0.7760 1.309286 0.9832991 
1 1 1   11   30   58 o   2.0856   0.6209   0.0144   0.0443   0.0013   0.0610   0.0291   0.0644   1.9478   0.8450   2.2235   0.9099 -0.2757425 1.241782 
1 1 1   11   31    0 o   9.2949   2.8601   1.2591   0.7732   1.2591   0.7732   1.2591   0.7732   9.2949   4.0448   9.2949   4.0448 0.000000 0.000000 
1 1 1   11   31    1 o   48.291   0.7188   23.376   0.6940   22.637   0.9679   24.158   0.9956   47.506   1.0187   49.076   1.0143 -1.570507 1.437580 
1 1 1   11   31    2 o   34.408   0.8683   11.892   0.5975   12.130   0.8474   11.655   0.8425   34.753   1.2192   34.063   1.2367 0.6896553 1.736583 
1 1 1   11   31    3 o   16.986   1.5770   2.9422   0.5329   3.1933   0.7409   2.6731   0.7671   17.756   2.0865   16.216   2.3651 1.539873 3.153922 
1 1 1   11   31    4 o   32.708   0.9686   10.737   0.6217   10.652   0.8036   10.865   0.9812   32.563   1.2340   32.852   1.4933 -0.2894707 1.937159 
1 1 1   11   31    5 o   19.497   1.3624   3.8453   0.5309   4.0262   0.7521   3.6657   0.7494   19.959   1.8841   19.035   1.9685 0.9236069 2.724854 
1 1 1   11   31    6 o   30.924   0.9105   9.6108   0.5629   9.5972   0.7853   9.6252   0.8074   30.904   1.2706   30.945   1.3045 -0.4098701E-01 1.821083 
1 1 1   11   31    7 o   23.977   1.1007   5.7871   0.5275   5.6413   0.7320   5.9447   0.7610   23.664   1.5466   24.290   1.5664 -0.6256466 2.201304 
1 1 1   11   31    8 o   17.198   1.4914   2.9972   0.5128   2.9173   0.7156   3.0817   0.7352   16.962   2.1095   17.433   2.1087 -0.4714699 2.982708 
1 1 1   11   31    9 o   36.366   0.7801   13.276   0.5674   13.165   0.8000   13.389   0.8048   36.212   1.1046   36.520   1.1019 -0.3071594 1.560267 
1 1 1   11   31   10 o   34.560   0.7998   12.007   0.5522   12.482   0.7751   11.517   0.7870   35.259   1.0992   33.861   1.1621 1.397484 1.599564 
1 1 1   11   31   11 o   24.341   1.1091   5.9757   0.5399   5.9786   0.7682   5.9728   0.7589   24.346   1.5777   24.336   1.5592 0.9376526E-02 2.218204 
1 1 1   11   31   12 o   21.293   1.3845   4.5995   0.5894   4.6507   0.8258   4.5463   0.8415   21.419   1.9277   21.168   1.9878 0.2509041 2.768985 
1 1 1   11   31   13 o   29.743   1.0275   8.9163   0.6108   9.4002   0.8737   8.4537   0.8542   30.536   1.4306   28.951   1.4753 1.585449 2.055089 
1 1 1   11   31   14 o   15.399   1.8559   2.4940   0.5538   2.8081   0.7751   2.1664   0.7916   16.565   2.3397   14.233   2.8814 2.332122 3.711708 
1 1 1   11   31   15 o   42.998   0.7706   18.594   0.6620   18.742   0.9182   18.434   0.9554   43.181   1.0632   42.814   1.1157 0.3678055 1.541185 
1 1 1   11   31   16 o   39.569   0.7312   15.782   0.5770   16.674   0.8025   14.828   0.8302   40.738   0.9849   38.400   1.0810 2.338730 1.462358 
1 1 1   11   31   17 o   6.3995   1.9245  -0.0654   0.4445  -0.3947   0.6042   0.3233   0.6564   5.3992   2.4705   7.3999   2.9514 -2.000697 3.848902 
1 1 1   11   31   18 o   28.458   0.8457   8.1785   0.4801   8.5262   0.6656   7.8012   0.6932   29.099   1.1436   27.817   1.2461 1.282578 1.691355 
1 1 1   11   31   19 o   31.424   0.8018   9.9437   0.5035   10.019   0.7278   9.8748   0.6973   31.534   1.1541   31.315   1.1133 0.2191525 1.603536 
1 1 1   11   31   20 f   23.426   0.8834   5.5379   0.4138   5.6915   0.5919   5.3911   0.5788   23.744   1.2464   23.108   1.2524 0.6363182 1.766867 
1 1 1   11   31   21 o   30.936   0.6811   9.6285   0.4213   9.9142   0.5994   9.3495   0.5924   31.391   0.9548   30.481   0.9717 0.9102993 1.362282 
1 1 1   11   31   22 o   8.6897   1.8670   0.7986   0.3546   0.6863   0.4945   0.9174   0.5087   8.1599   2.6511   9.2195   2.6295 -1.059619 3.733986 
1 1 1   11   31   23 o   14.631   1.2296   2.1978   0.3569   2.5404   0.5089   1.8664   0.5006   15.779   1.6127   13.482   1.8565 2.297707 2.459120 
1 1 1   11   31   24 o   37.542   0.5462   14.165   0.4101   14.120   0.5817   14.209   0.5784   37.483   0.7759   37.602   0.7691 -0.1197205 1.092462 
1 1 1   11   31   25 o   17.827   0.9530   3.2340   0.3387   3.1762   0.4969   3.2842   0.4628   17.666   1.4064   17.989   1.2863 -0.3236389 1.905988 
1 1 1   11   31   26 o   16.551   1.0068   2.7910   0.3326   2.8389   0.4877   2.7493   0.4547   16.675   1.4624   16.427   1.3841 0.2473583 2.013531 
1 1 1   11   31   27 o   24.996   0.6723   6.3035   0.3353   6.4034   0.4932   6.2177   0.4572   25.172   0.9796   24.820   0.9210 0.3526001 1.344598 
1 1 1   11   31   28 o   13.708   1.1810   1.9341   0.3209   2.0195   0.4917   1.8707   0.4235   13.944   1.7631   13.472   1.5718 0.4720707 2.362015 
1 1 1   11   31   29 o   7.3146   1.6760   0.5643   0.2908   0.3473   0.4291   0.7485   0.3954   6.4016   2.4297   8.2276   2.3091 -1.826028 3.351902 
1 1 1   11   31   30 o   8.6344   1.5801   0.8388   0.2800   0.6309   0.4082   1.0234   0.3847   7.6091   2.4025   9.6597   2.0530 -2.050643 3.160196 
1 1 1   11   31   31 o   28.189   0.5507   8.0300   0.3102   7.7624   0.4423   8.2891   0.4353   27.719   0.7978   28.658   0.7594 -0.9386368 1.101453 
1 1 1   11   31   32 f   5.8351   1.4883   0.3253   0.2229   0.3179   0.3159   0.3326   0.3145   5.8010   2.1058   5.8691   2.1038 -0.6810904E-01 2.976665 
1 1 1   11   31   33 o   5.1559   1.4072   0.2039   0.2069   0.2774   0.3002   0.1373   0.2855   5.5205   2.0464   4.7913   1.9322 0.7292061 2.814478 
1 1 1   11   31   34 o   24.539   0.4579   6.0697   0.2245   6.2555   0.3258   5.9015   0.3099   24.894   0.6543   24.184   0.6408 0.7100296 0.9158114 
1 1 1   11   31   35 o   9.4059   1.0006   0.9339   0.1874   0.8485   0.2672   1.0166   0.2630   8.9551   1.4917   9.8568   1.3339 -0.9016399 2.001131 
1 1 1   11   31   36 o   10.532   0.8680   1.1623   0.1824   1.0839   0.2600   1.2383   0.2559   10.162   1.2791   10.902   1.1736 -0.7405767 1.735910 
1 1 1   11   31   37 o   4.4862   1.2397   0.1511   0.1653   0.0569   0.2377   0.2396   0.2302   4.0460   1.7088   4.9264   1.7966 -0.8803225 2.479430 
1 1 1   11   31   38 o   3.6795   1.1042  -0.0534   0.1579   0.1837   0.2236  -0.2892   0.2230   4.5462   1.7455   2.8128   1.3530 1.733443 2.208449 
1 1 1   11   31   39 o   3.9720   1.1432   0.0918   0.1458   0.1700   0.2069   0.0148   0.2053   4.3578   1.6778   3.5861   1.5532 0.7716970 2.286395 
1 1 1   11   31   40 o   4.2531   1.1364   0.1609   0.1369   0.0698   0.1942   0.2508   0.1930   3.7302   1.5584   4.7759   1.6544 -1.045733 2.272773 
1 1 1   11   31   41 o   3.1710   1.0008  -0.0325   0.1294  -0.0482   0.1846  -0.0173   0.1816   3.1216   1.4055   3.2203   1.4250 -0.9873295E-01 2.001546 
1 1 1   11   31   42 o   11.222   0.5739   1.3177   0.1277   1.2534   0.1907   1.3700   0.1719   10.939   0.8715   11.506   0.7469 -0.5670633 1.147768 
1 1 1   11   31   43 o   5.3264   0.9931   0.3327   0.1078   0.3830   0.1565   0.2873   0.1488   5.7173   1.3817   4.9355   1.4270 0.7818031 1.986268 
1 1 1   11   31   44 o   2.9938   0.9125   0.0189   0.1004  -0.0215   0.1408   0.0606   0.1431   2.7754   1.2394   3.2121   1.3396 -0.4366989 1.824995 
1 1 1   11   31   45 o   7.4456   0.6386   0.6005   0.0948   0.6326   0.1323   0.5665   0.1360   7.6760   0.8620   7.2153   0.9423 0.4606752 1.277132 
1 1 1   11   31   46 o   3.8772   0.9393   0.1825   0.0878   0.1816   0.1263   0.1832   0.1223   3.8704   1.3383   3.8840   1.3184 -0.1365113E-01 1.878631 
1 1 1   11   31   47 o   6.5497   0.6157   0.4721   0.0799   0.4115   0.1141   0.5304   0.1120   6.0900   0.9371   7.0094   0.7989 -0.9194045 1.231359 
1 1 1   11   31   48 o   4.7758   0.7626   0.2708   0.0719   0.3378   0.1022   0.2050   0.1013   5.4410   0.9739   4.1105   1.1739 1.330523 1.525297 
1 1 1   11   31   49 o   2.9634   0.8093   0.0825   0.0690   0.0544   0.0984   0.1096   0.0968   2.7451   1.1241   3.1817   1.1646 -0.4366019 1.618582 
1 1 1   11   31   50 o   2.1009   0.6870  -0.0555   0.0687  -0.0747   0.0983  -0.0372   0.0960   2.0302   0.9523   2.1716   0.9903 -0.1414959 1.373920 
1 1 1   11   31   51 o   2.6867   0.7565   0.0583   0.0613   0.0453   0.0856   0.0718   0.0877   2.5715   1.0502   2.8018   1.0892 -0.2302797 1.513046 
1 1 1   11   31   52 o   2.4889   0.7211   0.0370   0.0578   0.0126   0.0797   0.0640   0.0838   2.2698   0.9752   2.7079   1.0625 -0.4381504 1.442179 
1 1 1   11   31   53 o   2.4501   0.7328   0.0145   0.0646   0.0672   0.0912  -0.0387   0.0916   2.7888   1.1038   2.1114   0.9643 0.6773648 1.465683 
1 1 1   11   31   54 o   3.2816   0.7525   0.1236   0.0567   0.1367   0.0800   0.1105   0.0803   3.4248   1.0603   3.1384   1.0683 0.2863617 1.505097 
1 1 1   11   31   55 o   1.9983   0.6589  -0.0668   0.0654  -0.1145   0.0980  -0.0284   0.0879   1.8778   0.9017   2.1188   0.9611 -0.2409906 1.317876 
1 1 1   11   31   56 f   2.5162   0.6880   0.0548   0.0494   0.0647   0.0678   0.0435   0.0721   2.5999   0.9706   2.4326   0.9753 0.1672742 1.375988 
1 1 1   11   31   57 o   1.9977   0.6341  -0.0218   0.0531  -0.0021   0.0755  -0.0411   0.0746   2.1207   0.9302   1.8748   0.8621 0.2459360 1.268258 
1 1 1   11   32    0 o   39.930   0.7072   16.008   0.7976   16.008   0.7976   16.008   0.7976   39.930   1.0001   39.930   1.0001 0.000000 0.000000 
1 1 1   11   32    1 o   31.405   0.9291   9.9676   0.5715   9.7688   0.8998   10.102   0.7398   31.117   1.4458   31.692   1.1672 -0.5747299 1.858179 
1 1 1   11   32    2 o   8.2889   2.1508   0.5700   0.4724   0.3821   0.6566   0.7717   0.6802   7.6001   2.9757   8.9777   3.1062 -1.377617 4.301506 
1 1 1   11   32    3 o   12.810   1.8532   1.7471   0.4590   1.6124   0.6442   1.8860   0.6541   12.277   2.6969   13.343   2.5424 -1.065500 3.706335 
1 1 1   11   32    4 o   10.410   2.1007   1.1524   0.4617   1.3276   0.6565   0.9809   0.6495   11.113   2.9167   9.7065   3.0240 1.406212 4.201406 
1 1 1   11   32    5 o   28.138   0.9566   8.0414   0.5260   8.2797   0.6813   7.6898   0.8276   28.684   1.1877   27.592   1.4998 1.092262 1.913110 
1 1 1   11   32    6 o   39.182   0.6901   15.421   0.5407   15.653   0.7642   15.188   0.7652   39.479   0.9679   38.885   0.9839 0.5937424 1.380164 
1 1 1   11   32    7 o   11.146   1.9783   1.3440   0.4433   1.5446   0.6163   1.1288   0.6383   12.010   2.6373   10.282   2.9496 1.728631 3.956688 
1 1 1   11   32    8 o   30.460   0.7957   9.3348   0.4848   9.3380   0.6859   9.3317   0.6852   30.465   1.1257   30.455   1.1250 0.1007462E-01 1.591499 
1 1 1   11   32    9 o   42.831   0.6347   18.413   0.5436   18.111   0.7617   18.727   0.7760   42.473   0.8967   43.189   0.8984 -0.7163315 1.269335 
1 1 1   11   32   10 o   26.173   0.8782   6.8961   0.4584   6.2031   0.6369   7.6409   0.6603   24.803   1.2839   27.542   1.1987 -2.739431 1.756441 
1 1 1   11   32   11 o   12.700   1.7018   1.7013   0.4211   2.0092   0.5967   1.3959   0.5943   14.010   2.1295   11.391   2.6552 2.619400 3.403666 
1 1 1   11   32   12 o   31.666   0.7268   10.082   0.4602   9.9539   0.6451   10.216   0.6568   31.460   1.0253   31.871   1.0304 -0.4102974 1.453604 
1 1 1   11   32   13 o   8.1762   1.9993   0.6347   0.3999   0.5127   0.5511   0.7704   0.5811   7.6360   2.7803   8.7164   2.8739 -1.080449 3.998677 
1 1 1   11   32   14 o   18.486   1.0947   3.4707   0.4041   3.6402   0.5677   3.2965   0.5755   18.952   1.4976   18.019   1.5970 0.9331799 2.189341 
1 1 1   11   32   15 o   6.3322   1.8484   0.1229   0.3847  -0.0590   0.5349   0.3178   0.5537   5.7326   2.4953   6.9317   2.7277 -1.199067 3.696829 
1 1 1   11   32   16 o   30.113   0.7788   9.1489   0.4664   9.2009   0.6284   9.0852   0.6960   30.222   1.0397   30.005   1.1599 0.2173023 1.557626 
1 1 1   11   32   17 o   8.1174   2.0327   0.5428   0.4438   0.0942   0.6215   1.0098   0.6341   6.5449   2.7636   9.6899   2.9817 -3.145052 4.065461 
1 1 1   11   32   18 o   7.4528   2.0185   0.4271   0.4233   0.2982   0.5931   0.5610   0.6043   6.9958   2.7999   7.9098   2.9082 -0.9139557 4.036958 
1 1 1   11   32   19 o   6.7454   1.9863   0.1666   0.4408   0.1817   0.6686   0.1551   0.5862   6.9589   2.8984   6.5318   2.7168 0.4270563 3.972621 
1 1 1   11   32   20 o   5.7588   1.7836  -0.1457   0.4067   0.1656   0.5585  -0.4971   0.5933   6.4266   2.6611   5.0910   2.3756 1.335514 3.567185 
1 1 1   11   32   21 o   29.582   0.7149   8.8349   0.4226   9.2982   0.6001   8.3790   0.5953   30.358   0.9883   28.807   1.0333 1.551483 1.429877 
1 1 1   11   32   22 o   24.041   0.7972   5.8426   0.3824   5.7212   0.5214   5.9839   0.5626   23.779   1.0964   24.302   1.1575 -0.5236244 1.594359 
1 1 1   11   32   23 o   11.836   1.4438   1.4829   0.3350   1.4399   0.4689   1.5276   0.4787   11.567   2.1049   12.106   1.9769 -0.5395050 2.887669 
1 1 1   11   32   24 o   23.853   0.8034   5.8201   0.3782   5.4891   0.5741   6.0739   0.5027   23.216   1.2363   24.491   1.0263 -1.274324 1.606829 
1 1 1   11   32   25 o   4.6126   1.4899  -0.2385   0.3065  -0.1975   0.4409  -0.2769   0.4263   4.7489   2.1534   4.4764   2.0595 0.2725878 2.979728 
1 1 1   11   32   26 o   21.284   0.7293   4.5974   0.3104   4.7493   0.4412   4.4488   0.4366   21.636   1.0197   20.933   1.0430 0.7026005 1.458632 
1 1 1   11   32   27 o   30.907   0.5431   9.6297   0.3354   9.7899   0.4877   9.4861   0.4619   31.145   0.7830   30.669   0.7530 0.4765759 1.086295 
1 1 1   11   32   28 o   12.001   0.9945   1.4876   0.2387   1.4695   0.3382   1.5055   0.3369   11.926   1.4180   12.077   1.3947 -0.1515160 1.988956 
1 1 1   11   32   29 o   8.8129   1.3084   0.8540   0.2234   0.7834   0.3202   0.9209   0.3117   8.4156   1.9409   9.2103   1.7552 -0.7947264 2.616819 
1 1 1   11   32   30 o   15.300   0.7100   2.3822   0.2168   2.6159   0.3141   2.1695   0.2996   16.022   0.9801   14.578   1.0275 1.444560 1.419954 
1 1 1   11   32   31 o   6.1136   1.3801   0.3939   0.1975   0.5456   0.2800   0.2434   0.2788   6.9870   1.9373   5.2402   1.9662 1.746791 2.760270 
1 1 1   11   32   32 o   13.778   0.7099   1.9449   0.1955   2.0299   0.2819   1.8661   0.2714   14.068   1.0017   13.487   1.0062 0.5809488 1.419815 
1 1 1   11   32   33 o   6.9147   1.2931   0.5444   0.1815   0.5340   0.2614   0.5540   0.2522   6.8421   1.8614   6.9873   1.7955 -0.1451626 2.586284 
1 1 1   11   32   34 o   11.034   0.8043   1.2788   0.1760   1.1346   0.2547   1.4105   0.2434   10.398   1.2248   11.669   1.0430 -1.270961 1.608676 
1 1 1   11   32   35 o   8.9878   1.0096   0.9051   0.1690   0.5995   0.2405   1.2031   0.2375   7.2461   1.6889   10.729   1.1067 -3.483311 2.019194 
1 1 1   11   32   36 o   3.8902   1.1507   0.0486   0.1552  -0.0667   0.2212   0.1603   0.2178   3.4084   1.5365   4.3720   1.7135 -0.9636607 2.301473 
1 1 1   11   32   37 o   6.4439   1.0984   0.4804   0.1440   0.6490   0.2057   0.3188   0.2015   7.6163   1.4032   5.2715   1.6904 2.344808 2.196880 
1 1 1   11   32   38 o   9.5382   0.7229   0.9571   0.1376   0.8695   0.1893   1.0550   0.2002   9.0668   1.0440   10.010   1.0003 -0.9427614 1.445831 
1 1 1   11   32   39 o   4.1166   1.0999   0.1622   0.1247   0.2054   0.1798   0.1221   0.1731   4.3922   1.5893   3.8410   1.5208 0.5511250 2.199718 
1 1 1   11   32   40 o   7.5936   0.8168   0.6325   0.1198   0.5278   0.1665   0.7450   0.1726   6.8397   1.2648   8.3475   1.0341 -1.507834 1.633675 
1 1 1   11   32   41 o   10.072   0.5639   1.0614   0.1135   1.0651   0.1634   1.0579   0.1578   10.081   0.8106   10.062   0.7841 0.1902962E-01 1.127774 
1 1 1   11   32   42 o   9.4378   0.6256   0.9708   0.1146   0.8397   0.1765   1.0663   0.1507   8.7895   1.0038   10.086   0.7470 -1.296696 1.251277 
1 1 1   11   32   43 o   4.5358   0.9741   0.2514   0.0973   0.2013   0.1344   0.3067   0.1411   4.0908   1.3822   4.9807   1.3731 -0.8898711 1.948266 
1 1 1   11   32   44 o   3.0142   0.8934   0.0577   0.0919   0.0978   0.1289   0.0162   0.1310   3.2428   1.3023   2.7856   1.2234 0.4571352 1.786846 
1 1 1   11   32   45 o   7.6361   0.6001   0.6395   0.0901   0.6625   0.1187   0.6083   0.1383   7.8647   0.7545   7.4075   0.9333 0.4572301 1.200133 
1 1 1   11   32   46 o   4.4360   0.8408   0.2399   0.0781   0.1757   0.1098   0.3057   0.1111   3.8038   1.2494   5.0682   1.1256 -1.264385 1.681610 
1 1 1   11   32   47 o   2.7638   0.8230   0.0412   0.0785   0.0709   0.1091   0.0095   0.1129   2.9374   1.1905   2.5901   1.1367 0.3472490 1.646033 
1 1 1   11   32   48 o   4.4645   0.7769   0.2381   0.0699   0.2928   0.0990   0.1835   0.0988   5.0306   1.0194   3.8985   1.1726 1.132134 1.553740 
1 1 1   11   32   49 o   2.7463   0.7861   0.0566   0.0676   0.0788   0.0956   0.0346   0.0955   2.9112   1.1365   2.5814   1.0862 0.3297462 1.572143 
1 1 1   11   32   50 o   2.0913   0.6735  -0.0356   0.0624  -0.0542   0.0876  -0.0164   0.0889   1.9864   0.9215   2.1962   0.9826 -0.2097870 1.347079 
1 1 1   11   32   51 o   4.2999   0.6425   0.2087   0.0553   0.1256   0.0762   0.3011   0.0804   3.2994   1.0374   5.3004   0.7582 -2.000980 1.284967 
1 1 1   11   32   52 o   2.8216   0.6720   0.0701   0.0526   0.1511   0.0736  -0.0146   0.0753   3.6068   0.9909   2.0365   0.9078 1.570328 1.343925 
1 1 1   11   32   53 o   3.4819   0.6612   0.1396   0.0470   0.1329   0.0698   0.1451   0.0636   3.3936   0.9760   3.5701   0.8924 -0.1764133 1.322491 
1 1 1   11   32   54 o   2.3538   0.6498   0.0432   0.0448   0.0619   0.0629   0.0240   0.0639   2.5347   0.9375   2.1729   0.8999 0.3618064 1.299524 
1 1 1   11   32   55 o   2.9921   0.6560   0.1004   0.0434   0.1100   0.0621   0.0912   0.0606   3.1146   0.9280   2.8696   0.9275 0.2450461 1.312059 
1 1 1   11   33    0 o   32.694   0.6906   10.748   0.6374   10.748   0.6374   10.748   0.6374   32.694   0.9767   32.694   0.9767 0.000000 0.000000 
1 1 1   11   33    1 o   56.733   0.5491   32.309   0.6229   32.801   0.8776   31.810   0.8843   57.170   0.7675   56.296   0.7854 0.8745308 1.098128 
1 1 1   11   33    2 o   33.688   0.7936   11.514   0.5198   11.087   0.8310   11.788   0.6663   33.140   1.2538   34.235   0.9731 -1.095364 1.587113 
1 1 1   11   33    3 o   49.869   0.5612   24.958   0.5595   25.256   0.8033   24.676   0.7799   50.157   0.8008   49.581   0.7865 0.5753899 1.122383 
1 1 1   11   33    4 o   14.545   1.3620   2.1704   0.3938   1.8904   0.5541   2.4564   0.5599   13.574   2.0409   15.516   1.8042 -1.942212 2.724037 
1 1 1   11   33    5 o   24.014   0.8921   5.8325   0.4269   5.9162   0.5819   5.7349   0.6282   24.212   1.2016   23.816   1.3189 0.3961163 1.784170 
1 1 1   11   33    6 o   17.951   1.1353   3.2633   0.4058   3.1432   0.5448   3.4130   0.6081   17.592   1.5484   18.311   1.6606 -0.7184296 2.270515 
1 1 1   11   33    7 o   24.910   0.8181   6.2632   0.4074   6.4825   0.5755   6.0429   0.5767   25.352   1.1350   24.469   1.1785 0.8827610 1.636153 
1 1 1   11   33    8 o   24.870   0.8106   6.2404   0.4031   6.4085   0.5735   6.0762   0.5667   25.203   1.1378   24.538   1.1547 0.6653023 1.621128 
1 1 1   11   33    9 o   16.270   1.1577   2.7053   0.3756   2.8881   0.5249   2.5136   0.5376   16.850   1.5576   15.691   1.7130 1.158201 2.315322 
1 1 1   11   33   10 o   26.452   0.7540   7.0589   0.3986   7.3955   0.5639   6.7230   0.5634   27.087   1.0410   25.816   1.0911 1.270943 1.508041 
1 1 1   11   33   11 f   11.568   1.6087   1.4165   0.3647   1.1761   0.5078   1.6726   0.5241   10.407   2.4728   12.730   2.0584 -2.322496 3.217433 
1 1 1   11   33   12 o   28.103   0.6972   7.9587   0.3917   7.9257   0.5601   7.9904   0.5481   28.043   0.9986   28.163   0.9732 -0.1196804 1.394364 
1 1 1   11   33   13 o   13.439   1.3080   1.8564   0.3515   1.8631   0.5009   1.8499   0.4935   13.461   1.8605   13.417   1.8391 0.4373360E-01 2.616096 
1 1 1   11   33   14 o   22.423   0.7940   5.0840   0.3551   5.5855   0.5071   4.6015   0.4974   23.518   1.0780   21.329   1.1660 2.189608 1.587989 
1 1 1   11   33   15 o   6.1465   1.7253   0.2094   0.3237   0.0295   0.4546   0.3943   0.4609   5.4942   2.3435   6.7987   2.5327 -1.304588 3.450609 
1 1 1   11   33   16 o   18.369   0.9024   3.4265   0.3313   3.5778   0.4689   3.2757   0.4681   18.779   1.2484   17.958   1.3035 0.8219128 1.804888 
1 1 1   11   33   17 o   33.726   0.5979   11.441   0.4025   11.676   0.5904   11.236   0.5501   34.044   0.8672   33.408   0.8233 0.6356659 1.195740 
1 1 1   11   33   18 o   8.4599   1.7631   0.7790   0.3195   0.8710   0.4539   0.6886   0.4498   8.9018   2.4661   8.0181   2.5203 0.8837290 3.526172 
1 1 1   11   33   19 o   5.7170   1.6646   0.1472   0.3059   0.1530   0.4521   0.1423   0.4155   5.8271   2.4019   5.6069   2.3054 0.2202277 3.329270 
1 1 1   11   33   20 o   32.296   0.6248   10.420   0.3997   11.328   0.6182   9.7677   0.5239   33.478   0.9233   31.115   0.8419 2.362530 1.249501 
1 1 1   11   33   21 o   14.677   1.3553   2.3533   0.3721   2.9070   0.5106   1.7258   0.5435   16.792   1.5203   12.562   2.2442 4.229841 2.710685 
1 1 1   11   33   22 o   27.224   0.8213   7.5516   0.4461   7.5398   0.6097   7.5653   0.6544   27.218   1.1200   27.229   1.2016 -0.1019669E-01 1.642625 
1 1 1   11   33   23 o   6.9623   1.9167   0.3928   0.3894   0.5381   0.5310   0.2238   0.5728   7.4180   2.7265   6.5065   2.6947 0.9114304 3.833398 
1 1 1   11   33   24 o   6.1641   1.6731   0.3170   0.2899   0.2936   0.4029   0.3422   0.4176   6.0380   2.3378   6.2903   2.3941 -0.2522826 3.346164 
1 1 1   11   33   25 o   15.390   0.8849   2.4350   0.2723   2.3689   0.3859   2.5004   0.3842   15.175   1.2714   15.605   1.2312 -0.4290209 1.769796 
1 1 1   11   33   26 o   15.273   0.7898   2.3772   0.2407   2.2146   0.3274   2.5684   0.3551   14.709   1.1128   15.837   1.1211 -1.128489 1.579623 
1 1 1   11   33   27 o   10.727   1.0914   1.2171   0.2246   0.9505   0.3077   1.5211   0.3286   9.3477   1.7095   12.106   1.3573 -2.758102 2.182812 
1 1 1   11   33   28 o   10.318   1.0818   1.1255   0.2222   1.2356   0.3126   1.0131   0.3159   10.860   1.4394   9.7766   1.6154 1.083590 2.163615 
1 1 1   11   33   29 o   8.1927   1.3113   0.7561   0.2099   0.7273   0.2928   0.7865   0.3010   8.0283   1.8587   8.3571   1.8502 -0.3287497 2.622611 
1 1 1   11   33   30 o   4.6807   1.3333   0.1427   0.1943   0.0685   0.2759   0.2157   0.2736   4.3629   1.8418   4.9986   1.9283 -0.6356106 2.666587 
1 1 1   11   33   31 o   8.0344   1.2096   0.7238   0.1885   0.8396   0.2778   0.6250   0.2567   8.6641   1.6626   7.4048   1.7573 1.259261 2.419158 
1 1 1   11   33   32 o   10.047   0.8955   1.0699   0.1797   1.0159   0.2558   1.1226   0.2525   9.7780   1.3079   10.316   1.2237 -0.5382090 1.791098 
1 1 1   11   33   33 o   7.6031   1.1388   0.6590   0.1677   0.6321   0.2397   0.6848   0.2347   7.4200   1.6577   7.7861   1.5619 -0.3660989 2.277649 
1 1 1   11   33   34 o   4.4936   1.2637   0.1673   0.1681   0.1888   0.2587   0.1515   0.2211   4.6706   1.8560   4.3166   1.7157 0.3540597 2.527490 
1 1 1   11   33   35 o   6.1880   1.1791   0.4531   0.1492   0.4603   0.2112   0.4459   0.2109   6.2395   1.6619   6.1365   1.6732 0.1029902 2.358284 
1 1 1   11   33   36 o   10.648   0.6735   1.1922   0.1434   1.1839   0.2030   1.2006   0.2027   10.608   0.9568   10.687   0.9482 -0.7913494E-01 1.347077 
1 1 1   11   33   37 o   8.4972   0.9660   0.8597   0.1496   1.0486   0.1966   0.6001   0.2305   9.9422   0.9888   7.0523   1.6597 2.889917 1.931903 
1 1 1   11   33   38 o   3.9542   1.0746   0.1330   0.1264   0.0230   0.1799   0.2402   0.1776   3.3375   1.4498   4.5709   1.5865 -1.233430 2.149176 
1 1 1   11   33   39 f   5.3178   1.0397   0.3427   0.1155   0.2865   0.1629   0.3995   0.1638   4.8613   1.5143   5.7744   1.4249 -0.9131474 2.079333 
1 1 1   11   33   40 o   3.4910   1.0031   0.1011   0.1096   0.0850   0.1540   0.1176   0.1560   3.3905   1.4003   3.5914   1.4366 -0.2009268 2.006103 
1 1 1   11   33   41 o   11.654   0.4237   1.4088   0.0987   1.3246   0.1366   1.5005   0.1426   11.287   0.6051   12.021   0.5933 -0.7347946 0.8473970 
1 1 1   11   33   42 o   4.2851   0.9838   0.2348   0.0965   0.2227   0.1352   0.2475   0.1377   4.1838   1.3860   4.3863   1.3966 -0.2025266 1.967580 
1 1 1   11   33   43 o   9.3208   0.4801   0.9186   0.0894   0.8786   0.1257   0.9597   0.1273   9.1066   0.6901   9.5349   0.6676 -0.4282846 0.9601493 
1 1 1   11   33   44 o   7.8073   0.5117   0.6540   0.0792   0.5976   0.1164   0.7026   0.1081   7.4526   0.7806   8.1621   0.6619 -0.7094784 1.023500 
1 1 1   11   33   45 o   2.4173   0.7547  -0.0223   0.0752   0.0540   0.1057  -0.1003   0.1070   2.7989   1.1584   2.0356   0.9676 0.7633343 1.509349 
1 1 1   11   33   46 o   2.8493   0.7874   0.0688   0.0676   0.1103   0.0924   0.0209   0.0991   3.1725   1.1399   2.5262   1.0865 0.6462421 1.574731 
1 1 1   11   33   47 o   3.3146   0.7498   0.1240   0.0591   0.1742   0.0830   0.0721   0.0843   3.8472   1.0497   2.7820   1.0710 1.065172 1.499681 
1 1 1   11   33   48 o   2.6350   0.7274   0.0577   0.0562   0.0332   0.0792   0.0825   0.0797   2.4171   1.0015   2.8528   1.0553 -0.4357321 1.454832 
1 1 1   11   33   49 o   1.9616   0.6243  -0.0342   0.0532  -0.0816   0.0745   0.0149   0.0759   1.6813   0.8022   2.2419   0.9569 -0.5606019 1.248683 
1 1 1   11   33   50 o   4.4780   0.5567   0.2190   0.0487   0.2252   0.0672   0.2122   0.0706   4.5947   0.7318   4.3613   0.8391 0.2334161 1.113398 
1 1 1   11   33   51 o   2.4119   0.6438   0.0337   0.0482   0.1007   0.0679  -0.0346   0.0685   3.0019   0.9820   1.8219   0.8328 1.180031 1.287597 
1 1 1   11   33   52 o   2.0892   0.6230   0.0083   0.0455  -0.0209   0.0619   0.0426   0.0670   1.8032   0.8127   2.3751   0.9445 -0.5718282 1.246027 
1 1 1   11   33   53 o   1.7930   0.5616  -0.0181   0.0413   0.0143   0.0580  -0.0514   0.0588   2.0129   0.8470   1.5731   0.7377 0.4398510 1.123168 
1 1 1   11   34    0 o   23.394   0.7911   5.5393   0.5209   5.5393   0.5209   5.5393   0.5209   23.394   1.1188   23.394   1.1188 0.000000 0.000000 
1 1 1   11   34    1 o   25.394   0.7335   6.5098   0.3724   6.6530   0.5247   6.3645   0.5286   25.679   1.0216   25.109   1.0527 0.5697536 1.466918 
1 1 1   11   34    2 o   19.559   0.9150   3.8789   0.3576   3.6759   0.5005   4.0907   0.5112   19.031   1.3150   20.086   1.2726 -1.054483 1.829911 
1 1 1   11   34    3 o   11.043   1.7308   1.3302   0.3681   1.3042   0.5736   1.3484   0.4799   10.885   2.6547   11.200   2.2215 -0.3143301 3.461565 
1 1 1   11   34    4 o   9.6307   1.7344   1.0128   0.3356   1.0714   0.4751   0.9545   0.4740   9.9105   2.4154   9.3510   2.4897 0.5594673 3.468830 
1 1 1   11   34    5 o   24.802   0.7344   6.2105   0.3643   6.2391   0.5142   6.1816   0.5161   24.860   1.0342   24.744   1.0429 0.1166515 1.468724 
1 1 1   11   34    6 o   34.740   0.6056   12.112   0.4180   11.836   0.5575   12.465   0.6319   34.302   0.8127   35.178   0.8981 -0.8762245 1.211197 
1 1 1   11   34    7 o   38.987   0.5424   15.268   0.4227   14.858   0.5858   15.714   0.6104   38.443   0.7620   39.532   0.7721 -1.089722 1.084748 
1 1 1   11   34    8 o   8.0147   1.7512   0.6617   0.3251   0.9612   0.4606   0.3645   0.4588   9.3700   2.4357   6.6593   2.5168 2.710655 3.502428 
1 1 1   11   34    9 o   8.0528   1.7053   0.6671   0.3210   1.0432   0.4523   0.2854   0.4557   9.7691   2.3420   6.3365   2.4795 3.432601 3.410633 
1 1 1   11   34   10 o   20.699   0.8233   4.3442   0.3408   4.3714   0.4781   4.3162   0.4859   20.768   1.1509   20.630   1.1776 0.1380043 1.646617 
1 1 1   11   34   11 f   8.9121   1.7044   0.8724   0.3111   0.8754   0.4388   0.8693   0.4412   8.9276   2.4039   8.8967   2.4169 0.3085518E-01 3.408869 
1 1 1   11   34   12 o   9.6591   1.6187   1.0270   0.3087   1.1260   0.4327   0.9243   0.4405   10.162   2.1914   9.1562   2.3830 1.005750 3.237437 
1 1 1   11   34   13 o   16.173   1.0381   2.6851   0.3337   2.6589   0.4988   2.7063   0.4490   16.078   1.5511   16.268   1.3801 -0.1899452 2.076144 
1 1 1   11   34   14 o   28.742   0.6515   8.3691   0.3733   8.0520   0.5441   8.6508   0.5130   28.212   0.9644   29.272   0.8763 -1.059687 1.303020 
1 1 1   11   34   15 o   25.136   0.7181   6.3791   0.3603   6.8542   0.5294   5.9693   0.4917   26.004   1.0179   24.269   1.0131 1.734959 1.436101 
1 1 1   11   34   16 o   8.3409   1.8646   0.7682   0.3490   0.7050   0.5146   0.8219   0.4748   8.0924   2.7044   8.5894   2.5677 -0.4970703 3.729246 
1 1 1   11   34   17 o   23.848   0.7659   5.7758   0.3650   5.4656   0.5073   6.1086   0.5255   23.181   1.0943   24.515   1.0718 -1.333982 1.531735 
1 1 1   11   34   18 o   42.517   0.5632   18.214   0.4770   18.618   0.7106   17.883   0.6434   42.929   0.8276   42.105   0.7641 0.8239594 1.126400 
1 1 1   11   34   19 o   12.528   1.2872   1.6586   0.3211   1.5366   0.4632   1.7715   0.4455   12.047   1.9227   13.010   1.7120 -0.9632883 2.574456 
1 1 1   11   34   20 o   12.973   0.9897   1.7391   0.2567   1.7464   0.3679   1.7321   0.3584   12.995   1.4157   12.951   1.3836 0.4396343E-01 1.979497 
1 1 1   11   34   21 o   4.7889   1.4419   0.0446   0.2428   0.0107   0.3426   0.0788   0.3443   4.6664   2.0135   4.9115   2.0646 -0.2451158 2.883871 
1 1 1   11   34   22 o   9.1977   1.2948   0.9186   0.2336   0.7650   0.3276   1.0775   0.3332   8.2776   1.9987   10.118   1.6465 -1.840123 2.589534 
1 1 1   11   34   23 f   13.053   0.8876   1.7586   0.2316   1.7323   0.3224   1.7866   0.3329   12.956   1.2444   13.150   1.2659 -0.1943712 1.775106 
1 1 1   11   34   24 o   11.986   0.9181   1.4922   0.2199   1.4300   0.3112   1.5544   0.3109   11.726   1.3268   12.245   1.2694 -0.5193291 1.836215 
1 1 1   11   34   25 o   4.3426   1.3193   0.0147   0.2087  -0.0736   0.2918   0.1070   0.2985   3.9992   1.7850   4.6859   1.9432 -0.6867728 2.638562 
1 1 1   11   34   26 o   11.047   1.0528   1.2792   0.2304   1.0707   0.3072   1.5476   0.3485   10.012   1.5341   12.082   1.4421 -2.070079 2.105509 
1 1 1   11   34   27 o   6.0605   1.5309   0.3908   0.2376   0.2947   0.3314   0.4924   0.3407   5.5681   2.1289   6.5528   2.2006 -0.9847336 3.061854 
1 1 1   11   34   28 o   8.4136   1.3671   0.8142   0.2237   0.7457   0.2957   0.9060   0.3422   8.0282   1.8741   8.7991   1.9908 -0.7708511 2.734102 
1 1 1   11   34   29 o   7.1119   1.4548   0.5933   0.2233   0.4307   0.3024   0.7885   0.3313   6.1101   2.0730   8.1137   2.0416 -2.003610 2.909600 
1 1 1   11   34   30 o   5.6644   1.2990   0.3279   0.1875   0.6000   0.2729   0.0848   0.2580   7.0949   1.8889   4.2338   1.7838 2.861106 2.598083 
1 1 1   11   34   31 o   3.9589   1.2037   0.0342   0.1730  -0.0327   0.2354   0.1128   0.2552   3.6117   1.6078   4.3061   1.7918 -0.6944606 2.407402 
1 1 1   11   34   32 o   7.9768   1.0909   0.7312   0.1674   0.7412   0.2306   0.7201   0.2433   8.0726   1.4839   7.8811   1.5995 0.1915736 2.181871 
1 1 1   11   34   33 o   9.6218   0.8669   1.0006   0.1665   1.0930   0.2435   0.9194   0.2281   10.046   1.2118   9.1974   1.2400 0.8487291 1.733761 
1 1 1   11   34   34 o   4.5490   1.1744   0.2246   0.1388   0.2173   0.1890   0.2331   0.2045   4.4805   1.6284   4.6175   1.6926 -0.1370444 2.348748 
1 1 1   11   34   35 o   6.9145   0.9393   0.5470   0.1251   0.5772   0.1775   0.5171   0.1763   7.1305   1.2924   6.6984   1.3633 0.4321017 1.878536 
1 1 1   11   34   36 o   13.561   0.5259   1.9513   0.1345   2.0351   0.1672   1.7976   0.2265   14.080   0.5938   13.043   0.8682 1.037236 1.051858 
1 1 1   11   34   37 o   3.9249   1.0185   0.1692   0.1046   0.1625   0.1442   0.1767   0.1521   3.8635   1.4208   3.9863   1.4596 -0.1228387 2.036948 
1 1 1   11   34   38 o   4.2299   0.9852   0.2176   0.0964   0.2135   0.1325   0.2222   0.1407   4.1966   1.3722   4.2631   1.4140 -0.6654119E-01 1.970397 
1 1 1   11   34   39 o   3.3299   0.9214   0.1037   0.0910   0.0517   0.1255   0.1615   0.1323   2.9418   1.2420   3.7181   1.3613 -0.7762396 1.842701 
1 1 1   11   34   40 o   4.9632   0.8543   0.3031   0.0848   0.3538   0.1178   0.2486   0.1221   5.4722   1.1154   4.4542   1.2944 1.017955 1.708686 
1 1 1   11   34   41 o   6.6152   0.6327   0.4865   0.0786   0.3433   0.1082   0.6463   0.1143   5.4487   1.0307   7.7818   0.7343 -2.333155 1.265498 
1 1 1   11   34   42 o   5.6093   0.6690   0.3533   0.0733   0.3253   0.1029   0.3821   0.1044   5.3187   1.0038   5.8999   0.8847 -0.5812583 1.338066 
1 1 1   11   34   43 o   2.9426   0.8342   0.0748   0.0744   0.0690   0.1124   0.0793   0.0994   2.9468   1.2032   2.9383   1.1557 0.8510590E-02 1.668320 
1 1 1   11   34   44 o   8.1621   0.3978   0.6912   0.0649   0.6627   0.0893   0.7230   0.0944   7.9863   0.5590   8.3379   0.5661 -0.3515515 0.7955716 
1 1 1   11   34   45 o   3.2531   0.7624   0.1165   0.0605   0.0668   0.0848   0.1682   0.0864   2.7390   1.0698   3.7672   1.0867 -1.028147 1.524887 
1 1 1   11   34   46 o   3.8295   0.7241   0.1736   0.0590   0.2292   0.0818   0.1134   0.0851   4.4786   0.9434   3.1804   1.0988 1.298229 1.448219 
1 1 1   11   34   47 o   3.8319   0.7058   0.1709   0.0546   0.1700   0.0771   0.1719   0.0774   3.8213   0.9985   3.8426   0.9979 -0.2131653E-01 1.411689 
1 1 1   11   34   48 o   3.9138   0.6435   0.1744   0.0500   0.1323   0.0693   0.2200   0.0722   3.3869   0.9722   4.4407   0.8432 -1.053878 1.286968 
1 1 1   11   34   49 o   3.4664   0.6574   0.1377   0.0465   0.1354   0.0640   0.1402   0.0676   3.4412   0.9144   3.4916   0.9449 -0.5045748E-01 1.314850 
1 1 1   11   34   50 o   3.3577   0.6091   0.1262   0.0423   0.0848   0.0583   0.1722   0.0615   2.7834   0.9103   3.9320   0.8096 -1.148601 1.218278 
1 1 1   11   34   51 o   3.1773   0.5885   0.1141   0.0382   0.1315   0.0531   0.0954   0.0550   3.4352   0.7885   2.9195   0.8738 0.5157094 1.176974 
1 1 1   11   35    0 o   33.127   0.5651   11.038   0.5288   11.038   0.5288   11.038   0.5288   33.127   0.7992   33.127   0.7992 0.000000 0.000000 
1 1 1   11   35    1 o   17.290   0.9097   3.0481   0.3137   2.7409   0.4348   3.3813   0.4529   16.371   1.3279   18.208   1.2436 -1.836807 1.819367 
1 1 1   11   35    2 o   20.916   0.7722   4.4420   0.3230   4.4324   0.4578   4.4516   0.4558   20.892   1.0957   20.939   1.0885 -0.4715919E-01 1.544448 
1 1 1   11   35    3 o   6.6971   1.7273   0.4090   0.3040   0.5328   0.4356   0.2914   0.4245   7.2235   2.4871   6.1706   2.3975 1.052918 3.454542 
1 1 1   11   35    4 o   34.389   0.5945   11.944   0.4020   11.892   0.6277   11.981   0.5234   34.296   0.9152   34.483   0.7590 -0.1866837 1.188923 
1 1 1   11   35    5 o   18.378   0.8507   3.4421   0.3127   3.4159   0.4390   3.4691   0.4454   18.308   1.1990   18.447   1.2072 -0.1398163 1.701473 
1 1 1   11   35    6 o   27.078   0.6126   7.4071   0.3317   7.3848   0.4723   7.4288   0.4659   27.036   0.8735   27.121   0.8590 -0.8508682E-01 1.225131 
1 1 1   11   35    7 o   14.800   1.0382   2.2414   0.3061   1.9913   0.4164   2.5354   0.4515   13.899   1.4980   15.702   1.4377 -1.802896 2.076302 
1 1 1   11   35    8 o   12.316   1.2355   1.5797   0.3037   1.6133   0.4455   1.5505   0.4152   12.425   1.7927   12.208   1.7006 0.2177687 2.470940 
1 1 1   11   35    9 o   29.949   0.6007   9.0491   0.3592   9.2593   0.5266   8.8663   0.4911   30.266   0.8700   29.632   0.8287 0.6344166 1.201480 
1 1 1   11   35   10 o   19.352   0.8222   3.8165   0.3179   3.8694   0.4619   3.7689   0.4381   19.471   1.1862   19.232   1.1389 0.2391815 1.644417 
1 1 1   11   35   11 o   5.2813   1.5761   0.0789   0.2853   0.0838   0.4137   0.0745   0.3939   5.3501   2.2568   5.2126   2.2006 0.1374836 3.152121 
1 1 1   11   35   12 o   4.9118   1.5485  -0.1119   0.3093  -0.0891   0.4404  -0.1341   0.4346   4.9872   2.2115   4.8364   2.1680 0.1508112 3.096926 
1 1 1   11   35   13 o   8.6645   1.6925   0.8494   0.3036   0.7835   0.4345   0.9123   0.4245   8.3389   2.4470   8.9900   2.3390 -0.6511307 3.385090 
1 1 1   11   35   14 o   12.348   1.2230   1.6048   0.3009   1.7779   0.4288   1.4369   0.4223   13.034   1.6448   11.663   1.8104 1.371123 2.445966 
1 1 1   11   35   15 o   19.777   0.6885   3.9748   0.2713   4.4730   0.3909   3.5120   0.3767   20.986   0.9313   18.569   1.0144 2.417229 1.377096 
1 1 1   11   35   16 o   12.208   0.9861   1.5439   0.2396   1.3470   0.3326   1.7562   0.3453   11.379   1.4614   13.038   1.3244 -1.658868 1.972188 
1 1 1   11   35   17 o   16.747   0.7216   2.8804   0.2388   3.4030   0.3393   2.3670   0.3363   18.293   0.9273   15.202   1.1060 3.090111 1.443285 
1 1 1   11   35   18 o   9.1661   1.3057   0.9255   0.2343   0.7155   0.3328   1.1318   0.3300   7.9632   2.0707   10.369   1.5911 -2.405871 2.611382 
1 1 1   11   35   19 o   5.3306   1.4438   0.2373   0.2164   0.1752   0.3061   0.2992   0.3060   5.0418   2.0141   5.6195   2.0692 -0.5777059 2.887585 
1 1 1   11   35   20 o   6.5660   1.4124   0.4827   0.2033   0.4179   0.2920   0.5437   0.2833   6.1925   2.0371   6.9396   1.9570 -0.7470794 2.824784 
1 1 1   11   35   21 o   6.5490   1.4080   0.4850   0.2017   0.5411   0.2828   0.4269   0.2879   6.8907   1.9591   6.2072   2.0228 0.6834407 2.815934 
1 1 1   11   35   22 o   4.5759   1.3198   0.1251   0.1918   0.0698   0.2772   0.1760   0.2656   4.3774   1.8469   4.7745   1.8858 -0.3971138 2.639594 
1 1 1   11   35   23 o   6.1453   1.3605   0.4290   0.1859   0.4496   0.2561   0.4059   0.2703   6.2784   1.8875   6.0121   1.9599 0.2663717 2.720983 
1 1 1   11   35   24 f   7.9800   1.1543   0.7144   0.1780   0.7432   0.2546   0.6868   0.2489   8.1495   1.6198   7.8104   1.6448 0.3390875 2.308511 
1 1 1   11   35   25 o   9.1111   0.9214   0.8838   0.1677   0.9204   0.2354   0.8460   0.2389   9.3197   1.2629   8.9025   1.3420 0.4172297 1.842814 
1 1 1   11   35   26 f   5.8344   1.2459   0.3913   0.1596   0.4707   0.2275   0.3143   0.2240   6.3599   1.7392   5.3088   1.7844 1.051051 2.491779 
1 1 1   11   35   27 o   12.557   0.6268   1.6338   0.1572   1.5501   0.2224   1.7175   0.2224   12.224   0.9096   12.890   0.8625 -0.6662960 1.253507 
1 1 1   11   35   28 o   4.2429   1.1778   0.1476   0.1475   0.0876   0.2052   0.2118   0.2123   3.8925   1.6124   4.5934   1.7174 -0.7009239 2.355672 
1 1 1   11   35   29 o   3.8224   1.1164   0.0882   0.1392   0.1105   0.1944   0.0647   0.1994   3.9197   1.5887   3.7250   1.5688 0.1947448 2.232765 
1 1 1   11   35   30 o   5.3251   1.1952   0.3380   0.1452   0.3941   0.1996   0.2751   0.2115   5.7371   1.6507   4.9130   1.7290 0.8241138 2.390446 
1 1 1   11   35   31 o   5.6262   1.1569   0.3800   0.1376   0.3571   0.1864   0.4074   0.2039   5.4610   1.6028   5.7914   1.6687 -0.3303413 2.313763 
1 1 1   11   35   32 o   8.0971   0.8744   0.7214   0.1412   0.6493   0.1949   0.8009   0.2047   7.6495   1.2741   8.5448   1.1978 -0.8952694 1.748734 
1 1 1   11   35   33 o   8.0955   0.8482   0.7122   0.1317   0.5571   0.1724   0.9295   0.2042   6.9669   1.2858   9.2242   1.1067 -2.257391 1.696496 
1 1 1   11   35   34 o   4.9477   1.0489   0.2982   0.1194   0.4212   0.1682   0.1731   0.1696   5.8823   1.4392   4.0132   1.5263 1.869111 2.097815 
1 1 1   11   35   35 o   9.4355   0.6132   0.9569   0.1147   0.9564   0.1529   0.9575   0.1736   9.4772   0.8066   9.3939   0.9238 0.8335590E-01 1.226399 
1 1 1   11   35   36 o   2.9998   0.8974   0.0270   0.1012   0.1274   0.1348  -0.1025   0.1532   3.4868   1.3518   2.5128   1.1807 0.9739180 1.794842 
1 1 1   11   35   37 o   3.1366   0.9140   0.0708   0.0959   0.1346   0.1349   0.0056   0.1363   3.5047   1.3534   2.7685   1.2287 0.7361739 1.827944 
1 1 1   11   35   38 o   5.9694   0.7407   0.4069   0.0854   0.3226   0.1166   0.5044   0.1254   5.1906   1.1537   6.7482   0.9294 -1.557582 1.481458 
1 1 1   11   35   39 o   4.2975   0.8808   0.2288   0.0803   0.2458   0.1117   0.2106   0.1157   4.4759   1.2160   4.1192   1.2747 0.3567510 1.761628 
1 1 1   11   35   40 o   7.3443   0.4995   0.5701   0.0732   0.5192   0.0998   0.6293   0.1076   6.9864   0.7142   7.7021   0.6985 -0.7156973 0.9989343 
1 1 1   11   35   41 o   2.4787   0.7564   0.0151   0.0689   0.0353   0.0962  -0.0062   0.0988   2.5932   1.0909   2.3641   1.0480 0.2290761 1.512710 
1 1 1   11   35   42 o   2.6167   0.7576   0.0423   0.0645   0.0074   0.0910   0.0773   0.0913   2.3608   1.0283   2.8726   1.1129 -0.5118251 1.515278 
1 1 1   11   35   43 o   3.4648   0.8040   0.1404   0.0643   0.1456   0.0923   0.1354   0.0896   3.5178   1.1455   3.4118   1.1285 0.1060417 1.608037 
1 1 1   11   35   44 o   4.9543   0.5939   0.2699   0.0577   0.2794   0.0821   0.2606   0.0810   5.0830   0.8073   4.8256   0.8713 0.2573400 1.187795 
1 1 1   11   35   45 o   6.1300   0.4464   0.3968   0.0541   0.3281   0.0763   0.4662   0.0766   5.5676   0.6850   6.6923   0.5726 -1.124738 0.8927963 
1 1 1   11   35   46 o   4.0098   0.6480   0.1833   0.0508   0.1789   0.0708   0.1879   0.0731   3.9618   0.9118   4.0578   0.9211 -0.9601474E-01 1.296080 
1 1 1   11   35   47 o   4.3194   0.5429   0.2032   0.0458   0.2159   0.0644   0.1901   0.0652   4.5058   0.7142   4.1330   0.8178 0.3727727 1.085825 
1 1 1   11   35   48 o   1.8505   0.5809  -0.0118   0.0430  -0.0149   0.0603  -0.0086   0.0614   1.8195   0.8118   1.8816   0.8312 -0.6209743E-01 1.161805 
1 1 1   11   35   49 o   2.5554   0.6183   0.0683   0.0382   0.0776   0.0533   0.0584   0.0549   2.6734   0.8702   2.4374   0.8787 0.2359855 1.236677 
1 1 1   11   36    0 o   8.5596   1.6822   0.9106   0.3519   0.9106   0.3519   0.9106   0.3519   8.5596   2.3790   8.5596   2.3790 0.000000 0.000000 
1 1 1   11   36    1 o   12.725   0.9912   1.6819   0.2510   1.8475   0.3525   1.5115   0.3575   13.388   1.3165   12.061   1.4822 1.326791 1.982472 
1 1 1   11   36    2 o   6.2209   1.5005   0.3580   0.2428   0.6221   0.3434   0.0941   0.3433   7.4755   2.1698   4.9664   2.0732 2.509150 3.001092 
1 1 1   11   36    3 f   11.661   1.1033   1.4249   0.2562   1.3025   0.3673   1.5407   0.3574   11.144   1.6482   12.179   1.4672 -1.035503 2.206654 
1 1 1   11   36    4 o   6.2856   1.5237   0.3596   0.2586   0.0138   0.3795   0.6594   0.3534   4.8984   2.1165   7.6729   2.1926 -2.774507 3.047469 
1 1 1   11   36    5 o   18.004   0.7924   3.2247   0.2809   3.8741   0.4477   2.8027   0.3609   19.447   1.1510   16.561   1.0895 2.885769 1.584833 
1 1 1   11   36    6 o   8.1416   1.5233   0.7449   0.2518   0.7851   0.3631   0.7076   0.3496   8.3485   2.1589   7.9348   2.1497 0.4136710 3.046670 
1 1 1   11   36    7 o   8.4504   1.6395   0.8105   0.2860   0.9111   0.4139   0.7185   0.3957   8.9385   2.3020   7.9623   2.3350 0.9762292 3.278945 
1 1 1   11   36    8 o   8.1686   1.5908   0.7576   0.2684   0.7266   0.3790   0.7889   0.3800   8.0023   2.2656   8.3350   2.2338 -0.3327904 3.181598 
1 1 1   11   36    9 o   13.683   0.9572   1.9385   0.2618   1.9926   0.3791   1.8893   0.3619   13.860   1.3676   13.506   1.3396 0.3543377 1.914402 
1 1 1   11   36   10 o   7.7339   1.5337   0.6773   0.2467   0.6602   0.3583   0.6926   0.3403   7.6378   2.2160   7.8299   2.1209 -0.1920309 3.067349 
1 1 1   11   36   11 o   7.2686   1.3238   0.5711   0.2164   0.2009   0.3021   0.9611   0.3101   5.1457   2.0177   9.3916   1.7143 -4.245957 2.647664 
1 1 1   11   36   12 o   18.847   0.6036   3.6052   0.2269   3.2533   0.3152   3.9838   0.3270   17.883   0.8811   19.810   0.8252 -1.926941 1.207222 
1 1 1   11   36   13 o   11.493   0.9300   1.3761   0.2131   1.5046   0.3031   1.2504   0.2997   12.044   1.2584   10.943   1.3695 1.100711 1.859930 
1 1 1   11   36   14 o   21.352   0.5212   4.6184   0.2225   4.4213   0.3105   4.8263   0.3189   20.882   0.7435   21.823   0.7306 -0.9406147 1.042392 
1 1 1   11   36   15 o   8.2898   1.2343   0.7675   0.1981   0.7308   0.2834   0.8026   0.2770   8.0636   1.8027   8.5159   1.6866 -0.4522886 2.468642 
1 1 1   11   36   16 o   15.655   0.6365   2.5070   0.1992   2.4699   0.2762   2.5471   0.2875   15.539   0.8889   15.771   0.9114 -0.2318659 1.273087 
1 1 1   11   36   17 o   7.7399   1.2205   0.6743   0.1844   0.6019   0.2566   0.7516   0.2652   7.2784   1.7759   8.2014   1.6746 -0.9230108 2.440907 
1 1 1   11   36   18 o   8.4677   1.1176   0.8001   0.1826   0.9868   0.2556   0.6053   0.2611   9.6634   1.3225   7.2719   1.8020 2.391561 2.235250 
1 1 1   11   36   19 o   15.680   0.5997   2.5187   0.1880   2.5548   0.2692   2.4843   0.2628   15.788   0.8526   15.573   0.8437 0.2154255 1.199473 
1 1 1   11   36   20 o   5.3550   1.2838   0.2994   0.1708   0.4392   0.2441   0.1654   0.2390   6.1704   1.8406   4.5396   1.7903 1.630824 2.567675 
1 1 1   11   36   21 o   11.644   0.7202   1.4127   0.1675   1.4411   0.2330   1.3824   0.2411   11.779   0.9889   11.510   1.0474 0.2683840 1.440455 
1 1 1   11   36   22 o   8.6819   0.9496   0.8216   0.1602   0.7207   0.2250   0.9254   0.2281   8.0382   1.4530   9.3256   1.2230 -1.287339 1.899129 
1 1 1   11   36   23 o   5.6786   1.2360   0.3757   0.1538   0.3608   0.2109   0.3926   0.2249   5.5735   1.7206   5.7837   1.7749 -0.2102299 2.471967 
1 1 1   11   36   24 o   9.5232   0.7773   0.9621   0.1479   0.9882   0.2065   0.9346   0.2119   9.6713   1.0675   9.3751   1.1301 0.2962112 1.554586 
1 1 1   11   36   25 o   13.745   0.5159   1.9406   0.1417   1.8223   0.1971   2.0670   0.2038   13.306   0.7407   14.184   0.7183 -0.8775721 1.031842 
1 1 1   11   36   26 o   4.3925   1.1057   0.1795   0.1340   0.3359   0.1902   0.0252   0.1888   5.3301   1.6316   3.4548   1.4928 1.875278 2.211454 
1 1 1   11   36   27 o   4.6536   1.1316   0.2441   0.1282   0.2833   0.1818   0.2054   0.1808   4.9245   1.6077   4.3828   1.5930 0.5416284 2.263194 
1 1 1   11   36   28 o   10.511   0.5849   1.1549   0.1228   1.1932   0.1725   1.1156   0.1750   10.699   0.8060   10.323   0.8478 0.3760290 1.169785 
1 1 1   11   36   29 o   3.4881   1.0079   0.0599   0.1175  -0.0468   0.1647   0.1705   0.1676   2.9132   1.3188   4.0630   1.5247 -1.149775 2.015878 
1 1 1   11   36   30 o   5.3325   0.9982   0.3388   0.1086   0.2912   0.1491   0.3926   0.1586   4.9253   1.4295   5.7397   1.3937 -0.8144617 1.996441 
1 1 1   11   36   31 o   2.8880   0.9091  -0.0177   0.1073   0.0325   0.1523  -0.0672   0.1511   3.1083   1.3418   2.6677   1.2268 0.4406261 1.818104 
1 1 1   11   36   32 o   2.5824   0.8388  -0.0709   0.1000  -0.1371   0.1374   0.0038   0.1460   2.2745   1.0862   2.8903   1.2785 -0.6158130 1.677629 
1 1 1   11   36   33 o   3.5637   0.9546   0.1393   0.0932   0.1309   0.1260   0.1493   0.1384   3.4783   1.3177   3.6491   1.3814 -0.1708796 1.909103 
1 1 1   11   36   34 o   3.6591   0.9421   0.1456   0.0909   0.0853   0.1197   0.2276   0.1397   3.1016   1.2511   4.2167   1.4089 -1.115066 1.884205 
1 1 1   11   36   35 o   4.4728   0.9342   0.2533   0.0894   0.2652   0.1216   0.2394   0.1318   4.6120   1.2762   4.3336   1.3647 0.2783837 1.868449 
1 1 1   11   36   36 o   4.7265   0.8512   0.2752   0.0821   0.3322   0.1147   0.2153   0.1175   5.2951   1.1174   4.1578   1.2844 1.137236 1.702411 
1 1 1   11   36   37 o   3.0548   0.8808   0.0762   0.0860   0.1056   0.1166   0.0410   0.1274   3.2289   1.2561   2.8806   1.2351 0.3482926 1.761674 
1 1 1   11   36   38 o   2.5700   0.7960   0.0011   0.0795   0.0492   0.1155  -0.0422   0.1095   2.8402   1.1949   2.2999   1.0521 0.5402930 1.592074 
1 1 1   11   36   39 o   4.0220   0.8625   0.1998   0.0767   0.1621   0.1147   0.2303   0.1032   3.6804   1.2754   4.3636   1.1615 -0.6832297 1.724965 
1 1 1   11   36   40 o   2.5803   0.7970   0.0128   0.0777   0.0074   0.1131   0.0177   0.1069   2.5806   1.1352   2.5801   1.1191 0.5247593E-03 1.594096 
1 1 1   11   36   41 o   2.8715   0.7703   0.0636   0.0674  -0.0195   0.0970   0.1411   0.0937   2.2715   1.0209   3.4715   1.1537 -1.199971 1.540606 
1 1 1   11   36   42 o   2.4682   0.7372   0.0275   0.0626   0.0351   0.0876   0.0196   0.0895   2.5134   1.0483   2.4230   1.0367 0.9042692E-01 1.474335 
1 1 1   11   36   43 o   2.6582   0.7406   0.0568   0.0586   0.0317   0.0816   0.0835   0.0843   2.4291   1.0121   2.8874   1.0815 -0.4582951 1.481207 
1 1 1   11   36   44 o   2.8615   0.7170   0.0868   0.0514   0.0841   0.0758   0.0892   0.0700   2.8479   1.0315   2.8750   0.9961 -0.2705479E-01 1.433990 
1 1 1   11   36   45 o   2.0911   0.6236   0.0127   0.0452  -0.0076   0.0637   0.0334   0.0643   1.9219   0.8480   2.2603   0.9146 -0.3384711 1.247220 
1 1 1   11   36   46 o   2.1089   0.6177   0.0218   0.0426   0.0228   0.0595   0.0207   0.0610   2.1089   0.8706   2.1089   0.8766 0.5960464E-05 1.235497 
1 1 1   11   36   47 f   3.2191   0.5878   0.1186   0.0387   0.1419   0.0524   0.0906   0.0574   3.5825   0.7555   2.8558   0.9007 0.7267385 1.175609 
1 1 1   11   37    0 o   4.8157   1.8282   0.3722   0.3386   0.3722   0.3386   0.3722   0.3386   4.8157   2.5855   4.8157   2.5855 0.000000 0.000000 
1 1 1   11   37    1 o   7.7742   1.4729   0.6980   0.2337   0.6785   0.3266   0.7184   0.3344   7.6662   2.0780   7.8822   2.0879 -0.2159863 2.945761 
1 1 1   11   37    2 o   13.484   0.9147   1.8964   0.2464   1.8019   0.3397   2.0013   0.3581   13.131   1.2934   13.838   1.2939 -0.7070713 1.829486 
1 1 1   11   37    3 o   7.2761   1.5001   0.6104   0.2346   0.7285   0.3326   0.4935   0.3309   7.9349   2.0732   6.6172   2.1686 1.317664 3.000161 
1 1 1   11   37    4 o   16.767   0.7378   2.8976   0.2457   2.4786   0.3420   3.3449   0.3533   15.484   1.1043   18.051   0.9788 -2.566862 1.475594 
1 1 1   11   37    5 o   5.5137   1.4764   0.2760   0.2280   0.1714   0.3262   0.3760   0.3188   5.0592   2.0552   5.9682   2.1202 -0.9090033 2.952874 
1 1 1   11   37    6 o   6.9469   1.3730   0.5568   0.2070   0.3602   0.3005   0.7344   0.2855   5.8363   2.0602   8.0576   1.8155 -2.221276 2.745932 
1 1 1   11   37    7 o   9.9091   1.0236   1.0560   0.1945   0.8325   0.2696   1.2985   0.2808   8.6829   1.6130   11.135   1.2608 -2.452346 2.047218 
1 1 1   11   37    8 o   6.0548   1.3955   0.4104   0.1944   0.4392   0.2646   0.3766   0.2866   6.2276   1.9280   5.8820   2.0181 0.3455939 2.791062 
1 1 1   11   37    9 o   6.8192   1.3311   0.5183   0.1933   0.3454   0.2609   0.7290   0.2879   5.6484   1.9255   7.9900   1.8385 -2.341676 2.662282 
1 1 1   11   37   10 o   3.5779   1.1499  -0.1391   0.1835  -0.2791   0.2583   0.0037   0.2609   3.1526   1.5009   4.0032   1.7425 -0.8506174 2.299790 
1 1 1   11   37   11 o   11.521   0.7904   1.3814   0.1819   1.2977   0.2539   1.4697   0.2608   11.154   1.1380   11.888   1.0971 -0.7333632 1.580714 
1 1 1   11   37   12 o   11.024   0.8127   1.2701   0.1791   1.2383   0.2506   1.3032   0.2562   10.883   1.1513   11.166   1.1473 -0.2831068 1.625369 
1 1 1   11   37   13 o   14.308   0.6256   2.1045   0.1786   1.9174   0.2498   2.3000   0.2554   13.643   0.9155   14.972   0.8528 -1.328184 1.251202 
1 1 1   11   37   14 o   16.913   0.5311   2.9150   0.1793   2.6796   0.2479   3.1731   0.2596   16.192   0.7656   17.634   0.7361 -1.442629 1.062107 
1 1 1   11   37   15 o   8.0174   1.0488   0.7064   0.1644   0.6323   0.2269   0.7882   0.2385   7.4810   1.5671   8.5537   1.3942 -1.072757 2.097523 
1 1 1   11   37   16 o   14.671   0.5748   2.2061   0.1684   2.0336   0.2319   2.3984   0.2449   14.061   0.8245   15.282   0.8012 -1.220943 1.149667 
1 1 1   11   37   17 o   14.624   0.5855   2.1992   0.1708   2.2670   0.2527   2.1421   0.2317   14.818   0.8526   14.430   0.8027 0.3881779 1.171001 
1 1 1   11   37   18 o   4.1152   1.1701   0.1124   0.1518   0.2056   0.2126   0.0155   0.2167   4.5712   1.7166   3.6592   1.5905 0.9119508 2.340139 
1 1 1   11   37   19 o   9.0986   0.8166   0.8843   0.1483   0.8285   0.2110   0.9387   0.2084   8.7920   1.1999   9.4052   1.1081 -0.6131077 1.633250 
1 1 1   11   37   20 o   4.0559   1.1452   0.1240   0.1427   0.1901   0.2003   0.0558   0.2035   4.3987   1.6627   3.7131   1.5753 0.6856446 2.290426 
1 1 1   11   37   21 o   11.080   0.6393   1.2895   0.1406   1.4552   0.1984   1.1222   0.1994   11.833   0.8383   10.328   0.9654 1.505104 1.278509 
1 1 1   11   37   22 o   3.8061   1.1019   0.0946   0.1345   0.0454   0.1871   0.1472   0.1935   3.5261   1.5037   4.0861   1.6111 -0.5600104 2.203766 
1 1 1   11   37   23 o   4.7775   1.1134   0.2557   0.1308   0.3744   0.1835   0.1330   0.1866   5.5977   1.5740   3.9573   1.5751 1.640360 2.226735 
1 1 1   11   37   24 o   7.4407   0.8082   0.6019   0.1202   0.6227   0.1687   0.5805   0.1712   7.5872   1.1115   7.2942   1.1737 0.2929573 1.616477 
1 1 1   11   37   25 o   13.486   0.4470   1.8742   0.1203   1.9854   0.1685   1.7586   0.1718   13.910   0.6058   13.062   0.6575 0.8480511 0.8940131 
1 1 1   11   37   26 o   4.9649   0.9351   0.2877   0.1109   0.4872   0.1536   0.0699   0.1604   6.5347   1.2203   3.3951   1.4172 3.139618 1.870218 
1 1 1   11   37   27 o   7.5628   0.6994   0.6227   0.1052   0.6422   0.1430   0.5997   0.1552   7.7293   0.9252   7.3962   1.0491 0.3331585 1.398806 
1 1 1   11   37   28 o   3.7716   0.9888   0.1473   0.1018   0.0829   0.1390   0.2216   0.1493   3.2715   1.3374   4.2718   1.4569 -1.000297 1.977689 
1 1 1   11   37   29 o   10.518   0.5049   1.1679   0.1053   1.1700   0.1594   1.1664   0.1403   10.490   0.7596   10.547   0.6652 -0.5726433E-01 1.009718 
1 1 1   11   37   30 o   10.049   0.5010   1.0555   0.0998   1.2088   0.1539   0.9439   0.1312   10.659   0.7217   9.4392   0.6952 1.219810 1.002049 
1 1 1   11   37   31 o   3.3708   0.9212   0.1172   0.0888   0.0850   0.1220   0.1533   0.1295   3.1120   1.2597   3.6297   1.3444 -0.5176423 1.842338 
1 1 1   11   37   32 o   7.0588   0.5936   0.5489   0.0819   0.6652   0.1149   0.4291   0.1167   7.8996   0.7274   6.2180   0.9382 1.681588 1.187189 
1 1 1   11   37   33 o   3.1453   0.8271   0.0754   0.0788  -0.0348   0.1099   0.1922   0.1131   2.3373   1.0641   3.9534   1.2665 -1.616174 1.654218 
1 1 1   11   37   34 o   5.1341   0.7344   0.3063   0.0728   0.2920   0.1023   0.3209   0.1037   4.9968   1.0566   5.2713   1.0202 -0.2745008 1.468742 
1 1 1   11   37   35 o   3.3011   0.8357   0.1220   0.0702   0.1094   0.0996   0.1344   0.0989   3.1896   1.1796   3.4127   1.1842 -0.2230823 1.671444 
1 1 1   11   37   36 o   3.7529   0.8364   0.1686   0.0705   0.1926   0.1007   0.1456   0.0988   3.9868   1.1807   3.5191   1.1849 0.4677119 1.672759 
1 1 1   11   37   37 o   5.1700   0.6613   0.3020   0.0664   0.2602   0.0948   0.3422   0.0929   4.7255   1.0317   5.6145   0.8276 -0.8889861 1.322589 
1 1 1   11   37   38 o   3.5064   0.7952   0.1413   0.0665   0.1990   0.0936   0.0824   0.0946   4.0787   1.1157   2.9341   1.1335 1.144605 1.590468 
1 1 1   11   37   39 o   3.3936   0.7679   0.1269   0.0633   0.0593   0.0884   0.1982   0.0907   2.7046   1.0814   4.0826   1.0904 -1.378024 1.535736 
1 1 1   11   37   40 o   2.7743   0.7544   0.0698   0.0599   0.0940   0.0836   0.0442   0.0858   2.9838   1.0833   2.5647   1.0501 0.4191735 1.508722 
1 1 1   11   37   41 o   3.4518   0.7128   0.1352   0.0530   0.1015   0.0716   0.1759   0.0789   3.0197   1.0091   3.8839   1.0070 -0.8642206 1.425576 
1 1 1   11   37   42 o   2.4660   0.7037   0.0434   0.0536   0.0343   0.0776   0.0516   0.0740   2.4100   0.9945   2.5221   0.9958 -0.1120782 1.407383 
1 1 1   11   37   43 o   2.1865   0.6578   0.0145   0.0505   0.0060   0.0722   0.0225   0.0706   2.1335   0.9225   2.2396   0.9379 -0.1061053 1.315555 
1 1 1   11   37   44 o   1.9407   0.6083  -0.0104   0.0467  -0.0120   0.0706  -0.0091   0.0623   1.9898   0.8836   1.8916   0.8363 0.9824312E-01 1.216568 
1 1 1   11   37   45 o   2.1034   0.6183   0.0192   0.0431   0.0326   0.0623   0.0070   0.0597   2.2312   0.9015   1.9755   0.8463 0.2557434 1.236536 
1 1 1   11   38    0 o   10.807   1.2592   1.3071   0.3578   1.3071   0.3578   1.3071   0.3578   10.807   1.7807   10.807   1.7807 0.000000 0.000000 
1 1 1   11   38    1 o   4.6288   1.3890   0.0842   0.2282  -0.0316   0.3239   0.1983   0.3215   4.2321   1.8849   5.0255   2.0406 -0.7933712 2.777976 
1 1 1   11   38    2 o   3.8052   1.2069  -0.1027   0.1979   0.0760   0.2762  -0.2913   0.2838   4.3192   1.8341   3.2913   1.5692 1.027876 2.413774 
1 1 1   11   38    3 o   4.5087   1.2893   0.1467   0.1802   0.1829   0.2579   0.1121   0.2520   4.6859   1.8561   4.3315   1.7901 0.3544931 2.578635 
1 1 1   11   38    4 o   4.8101   1.3014   0.2032   0.1824   0.3205   0.2492   0.0679   0.2676   5.3884   1.8787   4.2317   1.8013 1.156718 2.602753 
1 1 1   11   38    5 o   7.0803   1.2555   0.5911   0.1816   0.7528   0.2556   0.4263   0.2580   8.1314   1.6292   6.0293   1.9108 2.102157 2.511056 
1 1 1   11   38    6 o   6.7615   1.2208   0.5224   0.1777   0.2697   0.2437   0.8093   0.2597   5.0723   1.8487   8.4506   1.5950 -3.378245 2.441608 
1 1 1   11   38    7 o   7.9005   1.1379   0.7112   0.1737   0.7750   0.2512   0.6527   0.2405   8.2690   1.5754   7.5320   1.6423 0.7370515 2.275765 
1 1 1   11   38    8 o   6.5442   1.2227   0.5060   0.1658   0.6228   0.2314   0.3827   0.2376   7.3595   1.6158   5.7289   1.8354 1.630670 2.445326 
1 1 1   11   38    9 o   4.7656   1.2563   0.2288   0.1602   0.2228   0.2202   0.2356   0.2335   4.7075   1.7512   4.8237   1.8017 -0.1161418 2.512532 
1 1 1   11   38   10 o   9.4732   0.8577   0.9510   0.1616   0.8782   0.2153   1.0451   0.2447   9.0749   1.1862   9.8716   1.2392 -0.7966795 1.715444 
1 1 1   11   38   11 o   4.0752   1.1592   0.1073   0.1488   0.0118   0.2076   0.2082   0.2134   3.5709   1.5543   4.5795   1.7201 -1.008587 2.318325 
1 1 1   11   38   12 o   7.4007   1.0051   0.6143   0.1451   0.4924   0.2027   0.7422   0.2077   6.5077   1.5726   8.2937   1.2523 -1.786030 2.010288 
1 1 1   11   38   13 o   6.0777   1.1552   0.4352   0.1438   0.3969   0.2009   0.4754   0.2059   5.7972   1.6519   6.3582   1.6153 -0.5609627 2.310353 
1 1 1   11   38   14 o   3.1058   1.0032  -0.0956   0.1410  -0.1607   0.1972  -0.0275   0.2016   2.8653   1.3449   3.3462   1.4888 -0.4808586 2.006351 
1 1 1   11   38   15 o   8.9334   0.7760   0.8524   0.1386   0.8508   0.1943   0.8541   0.1978   8.9296   1.0880   8.9373   1.1067 -0.7769585E-02 1.551949 
1 1 1   11   38   16 o   3.7763   1.0978   0.0907   0.1342   0.1350   0.1899   0.0466   0.1897   4.0021   1.5902   3.5505   1.5141 0.4515607 2.195700 
1 1 1   11   38   17 o   7.7540   0.8671   0.6546   0.1343   0.6981   0.1966   0.6166   0.1838   7.9925   1.2298   7.5155   1.2228 0.4770699 1.734278 
1 1 1   11   38   18 o   6.8560   0.9501   0.5368   0.1255   0.5051   0.1759   0.5696   0.1791   6.6263   1.3734   7.0858   1.3131 -0.4594898 1.900134 
1 1 1   11   38   19 o   3.6054   1.0278   0.0586   0.1245  -0.0860   0.1756   0.2045   0.1764   2.8767   1.3228   4.3341   1.5735 -1.457320 2.055697 
1 1 1   11   38   20 o   3.9142   1.0874   0.1409   0.1252   0.1626   0.1707   0.1156   0.1841   4.0217   1.5309   3.8066   1.5448 0.2151117 2.174865 
1 1 1   11   38   21 o   5.7241   0.9876   0.3894   0.1121   0.3989   0.1558   0.3792   0.1615   5.8193   1.3614   5.6290   1.4313 0.1903729 1.975295 
1 1 1   11   38   22 o   4.8178   0.9637   0.2639   0.1077   0.1076   0.1479   0.4406   0.1572   3.5198   1.4019   6.1158   1.3226 -2.596022 1.927321 
1 1 1   11   38   23 o   11.201   0.4931   1.3018   0.1100   1.2177   0.1473   1.4075   0.1653   10.806   0.6817   11.596   0.7126 -0.7897501 0.9861662 
1 1 1   11   38   24 o   5.0833   0.9278   0.3091   0.0982   0.2052   0.1336   0.4313   0.1449   4.1286   1.3780   6.0380   1.2427 -1.909402 1.855551 
1 1 1   11   38   25 f   3.5499   0.9403   0.1296   0.0957   0.2033   0.1305   0.0440   0.1407   4.0761   1.3618   3.0238   1.2971 1.052265 1.880644 
1 1 1   11   38   26 o   4.2817   0.9570   0.2315   0.0915   0.2255   0.1254   0.2384   0.1336   4.2357   1.3309   4.3276   1.3755 -0.9184027E-01 1.913966 
1 1 1   11   38   27 o   7.9001   0.5484   0.6707   0.0866   0.6634   0.1199   0.6785   0.1251   7.8650   0.7625   7.9352   0.7884 -0.7014942E-01 1.096817 
1 1 1   11   38   28 o   5.8645   0.7415   0.3954   0.0843   0.3269   0.1173   0.4688   0.1213   5.2262   1.1528   6.5029   0.9330 -1.276677 1.483065 
1 1 1   11   38   29 o   4.6122   0.8352   0.2589   0.0790   0.1927   0.1109   0.3273   0.1126   3.9606   1.2526   5.2638   1.1051 -1.303213 1.670356 
1 1 1   11   38   30 o   7.6464   0.4943   0.6208   0.0755   0.5983   0.1075   0.6427   0.1061   7.4983   0.7167   7.7945   0.6808 -0.2962546 0.9885095 
1 1 1   11   38   31 o   2.7205   0.7926   0.0257   0.0764   0.1149   0.1056  -0.0723   0.1106   3.2590   1.2125   2.1820   1.0211 1.077011 1.585144 
1 1 1   11   38   32 f   2.8864   0.8224   0.0652   0.0743   0.1001   0.1050   0.0301   0.1053   3.1334   1.1982   2.6394   1.1268 0.4939697 1.644790 
1 1 1   11   38   33 o   3.1493   0.8241   0.1015   0.0710   0.0572   0.1008   0.1451   0.0999   2.7834   1.1386   3.5152   1.1918 -0.7318337 1.648265 
1 1 1   11   38   34 o   2.6371   0.7852   0.0370   0.0706   0.0330   0.0987   0.0411   0.1010   2.6002   1.0999   2.6741   1.1209 -0.7388973E-01 1.570411 
1 1 1   11   38   35 o   2.2846   0.7098  -0.0141   0.0649  -0.0692   0.0916   0.0415   0.0920   1.9695   0.9231   2.5996   1.0784 -0.6301141 1.419531 
1 1 1   11   38   36 o   2.3313   0.7142   0.0091   0.0615   0.0201   0.0879  -0.0014   0.0861   2.4100   1.0293   2.2527   0.9906 0.1572800 1.428484 
1 1 1   11   38   37 o   2.6441   0.7020   0.0586   0.0535   0.1064   0.0750   0.0090   0.0764   3.0825   1.0328   2.2058   0.9511 0.8767619 1.404039 
1 1 1   11   38   38 o   1.8891   0.6103  -0.0348   0.0516  -0.0480   0.0730  -0.0217   0.0730   1.8163   0.8421   1.9620   0.8837 -0.1457664 1.220627 
1 1 1   11   38   39 o   2.6334   0.6866   0.0670   0.0483   0.0854   0.0681   0.0483   0.0684   2.8254   0.9823   2.4414   0.9595 0.3839917 1.373150 
1 1 1   11   38   40 o   1.9065   0.5975  -0.0160   0.0462  -0.0447   0.0654   0.0126   0.0653   1.7178   0.7965   2.0951   0.8907 -0.3773297 1.194914 
1 1 1   11   38   41 o   2.5592   0.6458   0.0658   0.0421   0.0527   0.0596   0.0787   0.0594   2.4087   0.9079   2.7098   0.9186 -0.3011103 1.291595 
1 1 1   11   38   42 f   2.0674   0.6129   0.0167   0.0427   0.0119   0.0604   0.0216   0.0605   2.0244   0.8585   2.1104   0.8749 -0.8592129E-01 1.225752 
1 1 1   11   39    0 o   12.398   0.5824   1.5865   0.2024   1.5865   0.2024   1.5865   0.2024   12.398   0.8236   12.398   0.8236 0.000000 0.000000 
1 1 1   11   39    1 o   5.9067   1.1551   0.4136   0.1429   0.3304   0.1979   0.5040   0.2064   5.2856   1.6734   6.5278   1.5929 -1.242159 2.310278 
1 1 1   11   39    2 o   8.8836   0.7978   0.8448   0.1395   0.6663   0.1917   1.0459   0.2035   7.8341   1.2234   9.9331   1.0242 -2.098964 1.595539 
1 1 1   11   39    3 o   6.0360   1.1406   0.4350   0.1416   0.4957   0.1984   0.3720   0.2020   6.4953   1.5471   5.5766   1.6765 0.9187288 2.281276 
1 1 1   11   39    4 o   7.1522   1.0662   0.5932   0.1479   0.5250   0.2050   0.6674   0.2136   6.6775   1.5612   7.6269   1.4526 -0.9494100 2.132426 
1 1 1   11   39    5 o   4.4932   1.1627   0.1634   0.1515  -0.0266   0.2069   0.3830   0.2224   3.3723   1.5041   5.6142   1.7734 -2.241971 2.325337 
1 1 1   11   39    6 o   7.2800   1.1670   0.6272   0.1666   0.7663   0.2468   0.5108   0.2257   8.0807   1.5833   6.4793   1.7149 1.601397 2.334083 
1 1 1   11   39    7 f   5.5900   1.2539   0.3808   0.1572   0.3610   0.2189   0.4019   0.2259   5.4581   1.7631   5.7220   1.7834 -0.2639155 2.507744 
1 1 1   11   39    8 o   3.5986   1.0999   0.0357   0.1451   0.0533   0.2055   0.0181   0.2050   3.6748   1.5719   3.5224   1.5388 0.1523759 2.199714 
1 1 1   11   39    9 o   4.5481   1.1928   0.2201   0.1466   0.2794   0.2044   0.1573   0.2102   4.8997   1.7021   4.1965   1.6714 0.7032189 2.385518 
1 1 1   11   39   10 o   7.5244   0.9556   0.6394   0.1405   0.6404   0.1925   0.6382   0.2055   7.6215   1.2630   7.4273   1.4344 0.1941824 1.911234 
1 1 1   11   39   11 o   5.7465   1.1393   0.4090   0.1396   0.4838   0.1850   0.3102   0.2127   6.4096   1.4728   5.0835   1.7386 1.326100 2.278589 
1 1 1   11   39   12 o   4.9285   1.1294   0.2900   0.1280   0.3194   0.1765   0.2575   0.1858   5.1552   1.5702   4.7019   1.6238 0.4533353 2.258807 
1 1 1   11   39   13 o   6.6587   0.9378   0.5107   0.1221   0.5805   0.1690   0.4345   0.1766   7.2798   1.1607   6.0375   1.4734 1.242298 1.875611 
1 1 1   11   39   14 o   6.2126   0.9726   0.4536   0.1177   0.4235   0.1679   0.4827   0.1652   5.9718   1.4238   6.4534   1.3253 -0.4815388 1.945155 
1 1 1   11   39   15 o   8.6726   0.6635   0.8044   0.1151   0.8075   0.1613   0.8011   0.1642   8.6965   0.9272   8.6487   0.9495 0.4779434E-01 1.327096 
1 1 1   11   39   16 o   4.1799   1.0075   0.1870   0.1085   0.0750   0.1507   0.3073   0.1562   3.3421   1.3831   5.0177   1.4655 -1.675556 2.015095 
1 1 1   11   39   17 o   6.9884   0.7528   0.5368   0.1049   0.4859   0.1449   0.5928   0.1521   6.6232   1.0940   7.3535   1.0343 -0.7303095 1.505537 
1 1 1   11   39   18 o   2.5080   0.8283  -0.0904   0.1022  -0.0871   0.1417  -0.0940   0.1476   2.4919   1.1620   2.5241   1.1806 -0.3228402E-01 1.656563 
1 1 1   11   39   19 o   3.1285   0.9223   0.0517   0.1001   0.1269   0.1385  -0.0308   0.1450   3.5320   1.3699   2.7249   1.2352 0.8071568 1.844568 
1 1 1   11   39   20 o   11.592   0.4518   1.4005   0.1043   1.2402   0.1435   1.5803   0.1520   10.874   0.6599   12.310   0.6173 -1.436488 0.9036297 
1 1 1   11   39   21 o   6.1460   0.7837   0.4395   0.0938   0.4614   0.1296   0.4153   0.1361   6.4067   1.0112   5.8854   1.1976 0.5213437 1.567362 
1 1 1   11   39   22 o   5.3136   0.8538   0.3409   0.0888   0.2939   0.1215   0.3947   0.1301   4.8847   1.2406   5.7424   1.1735 -0.8576570 1.707644 
1 1 1   11   39   23 f   2.9515   0.8781   0.0406   0.0895  -0.0198   0.1190   0.1193   0.1358   2.4976   1.1264   3.4055   1.3475 -0.9079449 1.756227 
1 1 1   11   39   24 o   4.5918   0.8673   0.2606   0.0821   0.3016   0.1147   0.2176   0.1176   5.0044   1.1665   4.1792   1.2838 0.8251529 1.734606 
1 1 1   11   39   25 o   3.9803   0.8795   0.1940   0.0790   0.2320   0.1112   0.1553   0.1123   4.3419   1.2263   3.6188   1.2612 0.7230740 1.759079 
1 1 1   11   39   26 o   3.3414   0.8314   0.1113   0.0762   0.0194   0.1071   0.2053   0.1083   2.5916   1.1221   4.0912   1.2271 -1.499603 1.662758 
1 1 1   11   39   27 o   9.1897   0.4095   0.8840   0.0741   0.8534   0.1140   0.9064   0.0975   9.0161   0.6322   9.3632   0.5208 -0.3471251 0.8190880 
1 1 1   11   39   28 o   7.7306   0.4764   0.6339   0.0733   0.5843   0.1055   0.6802   0.1020   7.4130   0.7118   8.0483   0.6335 -0.6353016 0.9528980 
1 1 1   11   39   29 o   2.1788   0.7168  -0.0633   0.0756  -0.0723   0.1104  -0.0553   0.1037   2.1804   1.0203   2.1771   1.0071 0.3313303E-02 1.433628 
1 1 1   11   39   30 o   2.8570   0.8178   0.0487   0.0789   0.1235   0.1060  -0.0442   0.1182   3.3332   1.2190   2.3808   1.0907 0.9524350 1.635698 
1 1 1   11   39   31 o   2.7865   0.7870   0.0644   0.0663   0.0728   0.0947   0.0564   0.0927   2.8582   1.1271   2.7148   1.0986 0.1433692 1.573927 
1 1 1   11   39   32 o   2.5558   0.7295   0.0215   0.0635  -0.0591   0.0886   0.1068   0.0912   1.9762   0.9206   3.1354   1.1319 -1.159151 1.458998 
1 1 1   11   39   33 o   3.7591   0.7168   0.1645   0.0558   0.1990   0.0800   0.1317   0.0779   4.1482   0.9793   3.3700   1.0471 0.7781575 1.433697 
1 1 1   11   39   34 f   2.4258   0.6997   0.0375   0.0538   0.0526   0.0768   0.0230   0.0754   2.5549   1.0127   2.2968   0.9657 0.2581110 1.399371 
1 1 1   11   39   35 o   3.2276   0.6926   0.1179   0.0500   0.0835   0.0702   0.1533   0.0712   2.8129   0.9956   3.6423   0.9632 -0.8293984 1.385219 
1 1 1   11   39   36 f   2.0140   0.6093  -0.0259   0.0493   0.0551   0.0698  -0.1068   0.0698   2.5180   0.9734   1.5099   0.7331 1.008095 1.218578 
1 1 1   11   39   37 o   2.8608   0.6709   0.0897   0.0448   0.0975   0.0637   0.0821   0.0630   2.9553   0.9509   2.7662   0.9466 0.1891682 1.341722 
1 1 1   11   39   38 o   2.7854   0.6376   0.0826   0.0426   0.0465   0.0605   0.1180   0.0599   2.3487   0.9066   3.2221   0.8968 -0.8734343 1.275175 
1 1 1   11   39   39 o   1.8555   0.5775  -0.0076   0.0417   0.0032   0.0596  -0.0180   0.0584   1.9434   0.8393   1.7676   0.7933 0.1757545 1.154924 
1 1 1   11   40    0 o   3.6573   1.2984   0.2245   0.1634   0.2245   0.1634   0.2245   0.1634   3.6573   1.8363   3.6573   1.8363 0.000000 0.000000 
1 1 1   11   40    1 o   4.8137   1.0680   0.2816   0.1146   0.2969   0.1595   0.2652   0.1647   4.9420   1.4904   4.6854   1.5302 0.2566633 2.136056 
1 1 1   11   40    2 o   3.8017   1.0513   0.1389   0.1158   0.1336   0.1620   0.1445   0.1656   3.7606   1.4769   3.8429   1.4966 -0.8228612E-01 2.102608 
1 1 1   11   40    3 o   3.0830   0.9585   0.0057   0.1147   0.0257   0.1598  -0.0155   0.1647   3.1559   1.3687   3.0102   1.3423 0.1457434 1.917023 
1 1 1   11   40    4 o   13.021   0.4536   1.7556   0.1179   1.6978   0.1697   1.8096   0.1640   12.799   0.6631   13.243   0.6191 -0.4447365 0.9072010 
1 1 1   11   40    5 o   3.1032   0.9552   0.0187   0.1115  -0.0058   0.1566   0.0439   0.1588   2.9784   1.3200   3.2280   1.3811 -0.2496197 1.910444 
1 1 1   11   40    6 o   4.5479   1.0421   0.2494   0.1091   0.2128   0.1531   0.2872   0.1555   4.2555   1.4735   4.8404   1.4740 -0.5848389 2.084137 
1 1 1   11   40    7 o   4.2767   1.0113   0.1989   0.1122   0.3414   0.1603   0.0618   0.1572   5.2577   1.4687   3.2957   1.3907 1.962044 2.022658 
1 1 1   11   40    8 o   3.2909   0.9846   0.0591   0.1118   0.0883   0.1637   0.0336   0.1530   3.4681   1.4387   3.1136   1.3445 0.3544724 1.969189 
1 1 1   11   40    9 o   3.5419   1.0147   0.1030   0.1133   0.0532   0.1575   0.1566   0.1632   3.2335   1.3793   3.8503   1.4885 -0.6167459 2.029314 
1 1 1   11   40   10 o   3.9459   1.0656   0.1715   0.1164   0.1601   0.1541   0.1866   0.1776   3.8313   1.4554   4.0606   1.5567 -0.2292867 2.131140 
1 1 1   11   40   11 o   7.6223   0.7650   0.6538   0.1158   0.7198   0.1617   0.5843   0.1659   8.0783   1.0005   7.1664   1.1575 0.9119649 1.530030 
1 1 1   11   40   12 o   5.3617   1.0407   0.3659   0.1145   0.3492   0.1540   0.3865   0.1712   5.2571   1.4277   5.4663   1.5145 -0.2091932 2.081321 
1 1 1   11   40   13 o   7.5205   0.7490   0.6475   0.1070   0.7931   0.1512   0.5018   0.1513   8.5349   0.8859   6.5061   1.2080 2.028830 1.497998 
1 1 1   11   40   14 o   5.3310   0.9817   0.3613   0.1057   0.3641   0.1493   0.3585   0.1496   5.3557   1.3842   5.3063   1.3924 0.4936790E-01 1.963300 
1 1 1   11   40   15 o   5.8909   0.9233   0.4310   0.1063   0.3708   0.1484   0.4945   0.1523   5.3923   1.3722   6.3895   1.2358 -0.9971347 1.846691 
1 1 1   11   40   16 f   4.6387   1.0079   0.2821   0.1032   0.2548   0.1546   0.3040   0.1385   4.4029   1.4822   4.8745   1.3663 -0.4716187 2.015862 
1 1 1   11   40   17 f   4.5265   0.9482   0.2609   0.0927   0.2936   0.1293   0.2263   0.1330   4.8340   1.3061   4.2191   1.3749 0.6149535 1.896411 
1 1 1   11   40   18 o   3.2013   0.9025   0.0965   0.0877   0.1187   0.1209   0.0718   0.1273   3.3420   1.2833   3.0606   1.2692 0.2813625 1.804917 
1 1 1   11   40   19 o   7.4616   0.5712   0.6021   0.0850   0.6035   0.1165   0.6006   0.1244   7.4914   0.7774   7.4318   0.8370 0.5962181E-01 1.142320 
1 1 1   11   40   20 o   6.2780   0.6736   0.4407   0.0811   0.5506   0.1185   0.3443   0.1111   7.1185   0.8326   5.4374   1.0592 1.681175 1.347282 
1 1 1   11   40   21 o   2.5130   0.7850  -0.0023   0.0781  -0.0321   0.1101   0.0279   0.1109   2.3518   1.0693   2.6741   1.1495 -0.3223088 1.569969 
1 1 1   11   40   22 o   5.7414   0.6473   0.3683   0.0725   0.3905   0.1013   0.3449   0.1038   5.9872   0.8462   5.4956   0.9797 0.4915957 1.294535 
1 1 1   11   40   23 o   3.7129   0.8729   0.1641   0.0759   0.1402   0.1034   0.1920   0.1118   3.4727   1.2100   3.9532   1.2584 -0.4804425 1.745768 
1 1 1   11   40   24 o   3.1980   0.8160   0.0955   0.0743   0.0019   0.1059   0.1864   0.1043   2.4821   1.0946   3.9139   1.2104 -1.431766 1.631976 
1 1 1   11   40   25 o   2.3933   0.7534  -0.0090   0.0726   0.0020   0.1047  -0.0193   0.1009   2.4711   1.0892   2.3156   1.0411 0.1555514 1.506731 
1 1 1   11   40   26 o   2.4768   0.7717  -0.0107   0.0775  -0.0791   0.1138   0.0486   0.1058   2.1905   1.0270   2.7631   1.1521 -0.5725851 1.543386 
1 1 1   11   40   27 o   2.3066   0.7210  -0.0183   0.0675   0.0387   0.0974  -0.0709   0.0935   2.6269   1.1009   1.9863   0.9312 0.6406308 1.441938 
1 1 1   11   40   28 o   2.2536   0.7140  -0.0170   0.0665  -0.0300   0.0968  -0.0053   0.0916   2.2158   1.0061   2.2915   1.0133 -0.7569146E-01 1.427973 
1 1 1   11   40   29 o   2.1532   0.6799  -0.0270   0.0624   0.0243   0.0843  -0.0892   0.0928   2.4025   1.0165   1.9039   0.9033 0.4986210 1.359812 
1 1 1   11   40   30 f   2.6852   0.7247   0.0671   0.0542   0.0683   0.0770   0.0658   0.0764   2.6994   1.0279   2.6711   1.0219 0.2824020E-01 1.449411 
1 1 1   11   40   31 o   2.8192   0.7137   0.0789   0.0531   0.0400   0.0752   0.1175   0.0750   2.4307   0.9868   3.2077   1.0312 -0.7769880 1.427318 
1 1 1   11   40   32 o   3.5760   0.6656   0.1470   0.0482   0.1494   0.0695   0.1448   0.0670   3.6007   0.9504   3.5513   0.9319 0.4942322E-01 1.331106 
1 1 1   11   40   33 o   3.2756   0.6223   0.1191   0.0467   0.0423   0.0663   0.1947   0.0659   2.3655   0.9398   4.1856   0.8159 -1.820032 1.244573 
1 1 1   11   40   34 o   2.1993   0.6397   0.0267   0.0453   0.0303   0.0649   0.0233   0.0633   2.2390   0.9141   2.1597   0.8950 0.7931924E-01 1.279338 
1 1 1   11   40   35 o   2.3831   0.6437   0.0496   0.0428   0.0522   0.0607   0.0471   0.0604   2.4127   0.9143   2.3536   0.9064 0.5909252E-01 1.287475 
1 1 1   11   40   36 o   2.7956   0.6304   0.0860   0.0400   0.0971   0.0563   0.0747   0.0567   2.9432   0.8853   2.6481   0.8977 0.2951748 1.260800 
1 1 1   11   41    0 o   2.2677   1.0090   0.0569   0.1327   0.0569   0.1327   0.0569   0.1327   2.2677   1.4269   2.2677   1.4269 0.000000 0.000000 
1 1 1   11   41    1 o   6.5465   0.7391   0.4916   0.0944   0.5223   0.1326   0.4599   0.1346   6.8375   0.9695   6.2556   1.1159 0.5819049 1.478186 
1 1 1   11   41    2 o   5.9069   0.8253   0.4210   0.0948   0.5408   0.1334   0.2987   0.1348   6.9659   0.9577   4.8478   1.3444 2.118125 1.650621 
1 1 1   11   41    3 o   2.8880   0.8757   0.0202   0.0948  -0.0671   0.1332   0.1099   0.1349   2.4352   1.1321   3.3408   1.3362 -0.9055262 1.751301 
1 1 1   11   41    4 o   5.7224   0.8220   0.3916   0.0909   0.3531   0.1282   0.4304   0.1287   5.3862   1.2188   6.0585   1.1033 -0.6722503 1.643981 
1 1 1   11   41    5 o   3.2504   0.9152   0.0927   0.0926   0.1585   0.1306   0.0261   0.1313   3.6705   1.3517   2.8304   1.2341 0.8401213 1.830336 
1 1 1   11   41    6 o   4.5358   0.9063   0.2564   0.0901   0.3473   0.1281   0.1675   0.1267   5.3354   1.2253   3.7362   1.3357 1.599187 1.812624 
1 1 1   11   41    7 o   3.0103   0.8966   0.0570   0.0928   0.0917   0.1327   0.0239   0.1298   3.2131   1.3091   2.8076   1.2256 0.4055645 1.793243 
1 1 1   11   41    8 f   4.5540   0.9287   0.2614   0.0892   0.2677   0.1265   0.2551   0.1259   4.6098   1.3103   4.4982   1.3165 0.1116457 1.857389 
1 1 1   11   41    9 o   8.9081   0.5263   0.8393   0.0930   0.9194   0.1430   0.7805   0.1224   9.2504   0.7727   8.5658   0.7147 0.6845484 1.052533 
1 1 1   11   41   10 o   4.3854   0.9098   0.2401   0.0861   0.2842   0.1223   0.1968   0.1212   4.7872   1.2604   3.9836   1.3124 0.8035934 1.819651 
1 1 1   11   41   11 o   5.7831   0.7650   0.3903   0.0851   0.3793   0.1177   0.4024   0.1233   5.7037   1.0714   5.8626   1.0924 -0.1588831 1.530066 
1 1 1   11   41   12 o   9.0343   0.4581   0.8582   0.0827   0.8346   0.1148   0.8836   0.1193   8.9078   0.6445   9.1608   0.6512 -0.2529659 0.9161803 
1 1 1   11   41   13 o   4.5570   0.8625   0.2548   0.0802   0.2453   0.1119   0.2647   0.1149   4.4703   1.2187   4.6436   1.2208 -0.1733918 1.724934 
1 1 1   11   41   14 o   4.2366   0.8434   0.2162   0.0815   0.3284   0.1158   0.1059   0.1148   5.2508   1.1348   3.2225   1.2480 2.028225 1.686756 
1 1 1   11   41   15 o   5.1877   0.7817   0.3175   0.0803   0.3798   0.1130   0.2541   0.1141   5.8302   0.9694   4.5452   1.2265 1.284949 1.563347 
1 1 1   11   41   16 o   2.0181   0.6907  -0.1553   0.0847  -0.1235   0.1250  -0.1823   0.1151   2.1584   1.0321   1.8778   0.9183 0.2806009 1.381459 
1 1 1   11   41   17 o   2.8980   0.8586   0.0548   0.0839   0.0679   0.1148   0.0397   0.1229   2.9563   1.2132   2.8396   1.2151 0.1167459 1.717113 
1 1 1   11   41   18 o   9.1894   0.4487   0.8811   0.0820   0.9420   0.1239   0.8336   0.1095   9.4557   0.6551   8.9230   0.6134 0.5327663 0.8974721 
1 1 1   11   41   19 o   2.7728   0.8600   0.0141   0.0918  -0.0165   0.1265   0.0482   0.1335   2.5826   1.1632   2.9631   1.2671 -0.3804846 1.720091 
1 1 1   11   41   20 o   6.2129   0.7670   0.4817   0.0866   0.3029   0.1345   0.6083   0.1131   4.8871   1.3379   7.5388   0.7504 -2.651621 1.533993 
1 1 1   11   41   21 o   3.3328   0.8732   0.1189   0.0805   0.0609   0.1197   0.1669   0.1088   2.9438   1.2263   3.7218   1.2436 -0.7780035 1.746485 
1 1 1   11   41   22 f   4.3930   0.7932   0.2344   0.0715   0.2888   0.0985   0.1740   0.1039   4.9928   1.0220   3.7932   1.2133 1.199651 1.586382 
1 1 1   11   41   23 o   6.0950   0.5718   0.4102   0.0679   0.4715   0.0918   0.3361   0.1008   6.6729   0.6877   5.5170   0.9137 1.155940 1.143538 
1 1 1   11   41   24 o   2.3742   0.7336   0.0055   0.0659  -0.0008   0.0928   0.0119   0.0937   2.3312   1.0267   2.4173   1.0482 -0.8611488E-01 1.467298 
1 1 1   11   41   25 o   2.2777   0.7008  -0.0006   0.0612  -0.0385   0.0883   0.0345   0.0850   2.0716   0.9464   2.4837   1.0337 -0.4120641 1.401508 
1 1 1   11   41   26 o   3.1289   0.7541   0.1087   0.0576   0.0800   0.0828   0.1355   0.0801   2.8465   1.0711   3.4112   1.0618 -0.5647569 1.508213 
1 1 1   11   41   27 o   6.6122   0.4068   0.4548   0.0538   0.4656   0.0780   0.4451   0.0742   6.6827   0.5836   6.5417   0.5670 0.1409955 0.8136699 
1 1 1   11   41   28 o   3.5659   0.6838   0.1520   0.0547   0.2148   0.0727   0.0699   0.0831   4.3776   0.8608   2.7543   1.0627 1.623249 1.367548 
1 1 1   11   41   29 o   1.9730   0.6228  -0.0240   0.0515  -0.0612   0.0724   0.0142   0.0733   1.7399   0.8163   2.2060   0.9409 -0.4660187 1.245661 
1 1 1   11   41   30 o   2.1718   0.6480   0.0082   0.0498  -0.0293   0.0689   0.0494   0.0722   1.8577   0.8449   2.4859   0.9826 -0.6281742 1.295935 
1 1 1   11   41   31 o   1.8916   0.5951  -0.0247   0.0473  -0.0689   0.0674   0.0182   0.0664   1.6283   0.7713   2.1550   0.9064 -0.5266821 1.190111 
1 1 1   11   41   32 o   1.9091   0.5934  -0.0100   0.0447  -0.0343   0.0637   0.0135   0.0627   1.7497   0.8012   2.0685   0.8757 -0.3188380 1.186885 
1 1 1   11   41   33 o   1.9809   0.6120  -0.0031   0.0464   0.0142   0.0622  -0.0249   0.0696   2.0677   0.8736   1.8941   0.8573 0.1735821 1.224021 
1 1 1   11   42    0 o   4.3893   0.9668   0.2582   0.1049   0.2582   0.1049   0.2582   0.1049   4.3893   1.3673   4.3893   1.3673 0.000000 0.000000 
1 1 1   11   42    1 o   2.2111   0.7247  -0.0628   0.0774  -0.0414   0.1080  -0.0853   0.1109   2.2869   1.0455   2.1353   1.0037 0.1516519 1.449329 
1 1 1   11   42    2 o   3.1134   0.8203   0.0765   0.0764  -0.0229   0.1063   0.1829   0.1100   2.3554   1.0633   3.8713   1.2495 -1.515828 1.640691 
1 1 1   11   42    3 o   7.6983   0.4828   0.6267   0.0741   0.5596   0.1032   0.6981   0.1064   7.2552   0.7111   8.1414   0.6532 -0.8861828 0.9655944 
1 1 1   11   42    4 o   4.2122   0.8395   0.2160   0.0742   0.1890   0.1045   0.2433   0.1053   3.9393   1.2098   4.4851   1.1641 -0.5458736 1.678958 
1 1 1   11   42    5 o   4.0742   0.8422   0.2008   0.0749   0.1474   0.1049   0.2564   0.1070   3.5409   1.2202   4.6075   1.1611 -1.066605 1.684354 
1 1 1   11   42    6 o   2.6047   0.7885   0.0146   0.0758   0.0718   0.1080  -0.0409   0.1064   2.9370   1.1868   2.2723   1.0385 0.6646521 1.577037 
1 1 1   11   42    7 f   4.6742   0.7915   0.2607   0.0741   0.3282   0.1065   0.1973   0.1032   5.3206   1.0375   4.0278   1.1956 1.292829 1.583014 
1 1 1   11   42    8 o   6.3705   0.5922   0.4456   0.0745   0.3814   0.1077   0.5045   0.1031   5.8755   0.9162   6.8655   0.7507 -0.9899764 1.184464 
1 1 1   11   42    9 o   3.9740   0.8186   0.1893   0.0731   0.2632   0.1028   0.1139   0.1039   4.7035   1.1097   3.2445   1.2037 1.458980 1.637190 
1 1 1   11   42   10 o   6.5994   0.5627   0.4702   0.0737   0.4675   0.1111   0.4723   0.0984   6.5497   0.8480   6.6491   0.7399 -0.9930086E-01 1.125399 
1 1 1   11   42   11 o   3.4688   0.8550   0.1369   0.0738   0.1018   0.1022   0.1752   0.1066   3.1359   1.1872   3.8018   1.2308 -0.6659012 1.710054 
1 1 1   11   42   12 o   2.7343   0.7792   0.0446   0.0697   0.1098   0.0978  -0.0224   0.0993   3.1864   1.1704   2.2822   1.0290 0.9042358 1.558390 
1 1 1   11   42   13 o   4.6736   0.7653   0.2565   0.0702   0.2286   0.0957   0.2892   0.1033   4.3857   1.0934   4.9616   1.0712 -0.5758996 1.530690 
1 1 1   11   42   14 o   2.9135   0.8160   0.0741   0.0711   0.0941   0.1022   0.0554   0.0989   3.0711   1.1798   2.7559   1.1275 0.3151286 1.631953 
1 1 1   11   42   15 o   2.7467   0.8019   0.0379   0.0760  -0.0366   0.1117   0.1022   0.1038   2.3479   1.0700   3.1455   1.1946 -0.7975912 1.603770 
1 1 1   11   42   16 o   5.2461   0.7058   0.3156   0.0712   0.3247   0.1047   0.3078   0.0971   5.3007   1.0244   5.1915   0.9712 0.1092138 1.411563 
1 1 1   11   42   17 o   3.0377   0.8393   0.0879   0.0740   0.0761   0.1047   0.0996   0.1046   2.9479   1.1780   3.1275   1.1957 -0.1795437 1.678513 
1 1 1   11   42   18 o   2.5469   0.7733   0.0205   0.0712   0.0432   0.1013  -0.0016   0.1000   2.6911   1.1251   2.4028   1.0611 0.2883348 1.546525 
1 1 1   11   42   19 o   2.3957   0.7552  -0.0115   0.0737   0.0084   0.1029  -0.0323   0.1056   2.4889   1.0888   2.3026   1.0470 0.1863050 1.510479 
1 1 1   11   42   20 o   3.3689   0.8671   0.1258   0.0765   0.0981   0.1071   0.1547   0.1094   3.1267   1.2063   3.6111   1.2459 -0.4844556 1.734174 
1 1 1   11   42   21 o   2.5396   0.7517   0.0324   0.0648   0.0578   0.0905   0.0056   0.0929   2.7088   1.0896   2.3705   1.0358 0.3382268 1.503383 
1 1 1   11   42   22 o   4.4919   0.7268   0.2359   0.0638   0.2411   0.0865   0.2297   0.0945   4.5788   0.9734   4.4050   1.0794 0.1738076 1.453501 
1 1 1   11   42   23 o   2.4788   0.7523   0.0198   0.0670   0.0286   0.0961   0.0114   0.0934   2.5469   1.0816   2.4107   1.0459 0.1361263 1.504534 
1 1 1   11   42   24 o   2.3827   0.7290   0.0024   0.0664  -0.0529   0.0980   0.0495   0.0904   2.1217   0.9806   2.6436   1.0790 -0.5219464 1.458036 
1 1 1   11   42   25 o   2.8308   0.7450   0.0694   0.0608   0.0062   0.0869   0.1300   0.0851   2.3087   1.0054   3.3529   1.0998 -1.044207 1.490095 
1 1 1   11   42   26 o   3.5829   0.7387   0.1523   0.0569   0.1253   0.0868   0.1726   0.0753   3.3047   1.1105   3.8612   0.9744 -0.5565088 1.477389 
1 1 1   11   42   27 o   2.4197   0.7194   0.0219   0.0582  -0.0007   0.0746   0.0570   0.0931   2.1174   0.9265   2.7221   1.1009 -0.6047261 1.438897 
1 1 1   11   42   28 o   2.4513   0.6791   0.0478   0.0490   0.0654   0.0687   0.0297   0.0697   2.6138   0.9772   2.2887   0.9434 0.3250637 1.358251 
1 1 1   11   42   29 o   2.2171   0.6387   0.0259   0.0461   0.0538   0.0626  -0.0074   0.0683   2.4451   0.9279   1.9891   0.8779 0.4559629 1.277364 
1 1 1   11   43    0 o   1.9922   0.8860   0.0393   0.1022   0.0393   0.1022   0.0393   0.1022   1.9922   1.2530   1.9922   1.2530 0.000000 0.000000 
1 1 1   11   43    1 o   6.1107   0.5678   0.4029   0.0693   0.3702   0.0962   0.4380   0.0997   5.8422   0.8237   6.3792   0.7818 -0.5370078 1.135700 
1 1 1   11   43    2 o   3.6078   0.8392   0.1544   0.0708   0.1774   0.0993   0.1308   0.1008   3.8332   1.1803   3.3823   1.1933 0.4509096 1.678396 
1 1 1   11   43    3 o   2.7295   0.7942   0.0502   0.0704   0.0729   0.0982   0.0263   0.1009   2.8821   1.1441   2.5769   1.1018 0.3052456 1.588406 
1 1 1   11   43    4 o   3.9757   0.8207   0.1906   0.0694   0.1758   0.0973   0.2059   0.0991   3.8218   1.1666   4.1297   1.1547 -0.3078930 1.641427 
1 1 1   11   43    5 o   2.7131   0.7850   0.0395   0.0709   0.1019   0.1015  -0.0198   0.0990   3.1335   1.1840   2.2927   1.0311 0.8407767 1.570026 
1 1 1   11   43    6 o   5.2787   0.6754   0.3150   0.0695   0.3481   0.0978   0.2813   0.0987   5.6415   0.8667   4.9158   1.0360 0.7257314 1.350778 
1 1 1   11   43    7 o   2.6836   0.7878   0.0442   0.0700   0.0641   0.0996   0.0248   0.0982   2.8245   1.1404   2.5428   1.0872 0.2816741 1.575591 
1 1 1   11   43    8 o   3.2137   0.7739   0.0976   0.0686   0.1997   0.0970  -0.0047   0.0971   4.0720   1.1443   2.3554   1.0423 1.716629 1.547840 
1 1 1   11   43    9 o   2.0492   0.6816  -0.0819   0.0723  -0.0886   0.1034  -0.0755   0.1012   2.0372   0.9610   2.0612   0.9668 -0.2407765E-01 1.363120 
1 1 1   11   43   10 o   3.7098   0.8344   0.1614   0.0730   0.2248   0.1036   0.0990   0.1029   4.3043   1.1724   3.1152   1.1877 1.189095 1.668894 
1 1 1   11   43   11 o   2.8162   0.8144   0.0313   0.0780   0.1304   0.1154  -0.0522   0.1059   3.4170   1.2683   2.2155   1.0221 1.201530 1.628883 
1 1 1   11   43   12 o   2.7740   0.8069   0.0440   0.0747  -0.0089   0.1040   0.1003   0.1073   2.4039   1.0696   3.1442   1.2085 -0.7402627 1.613814 
1 1 1   11   43   13 o   2.8126   0.7999   0.0564   0.0710   0.1059   0.1016   0.0091   0.0993   3.1681   1.1873   2.4571   1.0723 0.7110541 1.599803 
1 1 1   11   43   14 o   4.9991   0.6459   0.2777   0.0620   0.1849   0.0837   0.3904   0.0922   3.9656   1.0416   6.0326   0.7641 -2.067007 1.291800 
1 1 1   11   43   15 o   2.5846   0.7451   0.0412   0.0626   0.0002   0.0907   0.0787   0.0866   2.3141   1.0172   2.8552   1.0890 -0.5410926 1.490188 
1 1 1   11   43   16 o   2.5487   0.7221   0.0491   0.0561   0.0365   0.0801   0.0612   0.0787   2.4518   1.0108   2.6456   1.0316 -0.1937590 1.444236 
1 1 1   11   43   17 o   2.2852   0.6781   0.0141   0.0543   0.0577   0.0772  -0.0284   0.0763   2.6029   1.0203   1.9676   0.8934 0.6353046 1.356125 
1 1 1   11   43   18 o   2.9053   0.7135   0.0867   0.0528   0.0461   0.0740   0.1288   0.0754   2.4728   0.9893   3.3378   1.0285 -0.8649721 1.427081 
1 1 1   11   43   19 o   2.6667   0.6911   0.0656   0.0506   0.0248   0.0722   0.1049   0.0709   2.2759   0.9505   3.0575   1.0035 -0.7815375 1.382238 
1 1 1   11   43   20 o   2.1726   0.6580   0.0114   0.0510   0.0123   0.0745   0.0106   0.0699   2.2073   0.9454   2.1380   0.9155 0.6933165E-01 1.316012 
1 1 1   11   43   21 o   2.7232   0.6643   0.0725   0.0474   0.0221   0.0681   0.1200   0.0662   2.2069   0.9223   3.2396   0.9562 -1.032742 1.328515 
1 1 1   11   43   22 o   2.7283   0.6363   0.0699   0.0447   0.1326   0.0650   0.0134   0.0617   3.4022   0.9295   2.0544   0.8691 1.347797 1.272553 
1 1 1   11   43   23 o   1.9702   0.6077  -0.0073   0.0467  -0.0465   0.0698   0.0244   0.0628   1.7767   0.8236   2.1636   0.8939 -0.3869200 1.215488 
1 1 1   11   43   24 o   2.3303   0.6416   0.0441   0.0431   0.0376   0.0613   0.0503   0.0606   2.2694   0.9031   2.3913   0.9117 -0.1218779 1.283292 
1 1 1   11   44    0 o   1.8339   0.7895   0.0409   0.0752   0.0409   0.0752   0.0409   0.0752   1.8339   1.1165   1.8339   1.1165 0.000000 0.000000 
1 1 1   11   44    1 o   2.5943   0.7077   0.0559   0.0535   0.0245   0.0757   0.0870   0.0755   2.3126   0.9701   2.8759   1.0307 -0.5632682 1.415378 
1 1 1   11   44    2 o   2.5185   0.7055   0.0489   0.0533   0.0308   0.0746   0.0676   0.0760   2.3513   0.9731   2.6857   1.0216 -0.3343627 1.410921 
1 1 1   11   44    3 o   2.6364   0.7167   0.0630   0.0532   0.0673   0.0741   0.0583   0.0765   2.6705   1.0109   2.6024   1.0163 0.6808782E-01 1.433473 
1 1 1   11   44    4 o   3.9413   0.6668   0.1802   0.0525   0.2191   0.0732   0.1390   0.0754   4.4235   0.8583   3.4591   1.0207 0.9643312 1.333614 
1 1 1   11   44    5 o   4.6683   0.5720   0.2393   0.0513   0.1798   0.0708   0.3050   0.0743   3.9723   0.9103   5.3642   0.6927 -1.391917 1.143920 
1 1 1   11   44    6 o   2.5168   0.7051   0.0376   0.0560   0.0928   0.0806  -0.0139   0.0779   2.9583   1.0649   2.0754   0.9245 0.8829844 1.410169 
1 1 1   11   44    7 o   2.8632   0.7366   0.0840   0.0552   0.1025   0.0778   0.0652   0.0785   3.0473   1.0506   2.6791   1.0328 0.3681834 1.473297 
1 1 1   11   44    8 o   2.6758   0.7189   0.0555   0.0569   0.1131   0.0809  -0.0010   0.0800   3.1677   1.0722   2.1839   0.9578 0.9837458 1.437727 
1 1 1   11   44    9 o   2.0587   0.6447  -0.0131   0.0535   0.0121   0.0742  -0.0404   0.0772   2.2018   0.9433   1.9155   0.8792 0.2863261 1.289471 
1 1 1   11   44   10 o   2.1390   0.6571   0.0036   0.0523   0.0096   0.0730  -0.0028   0.0749   2.1698   0.9329   2.1081   0.9256 0.6169152E-01 1.314153 
1 1 1   11   44   11 o   2.3208   0.6724   0.0320   0.0499   0.0203   0.0707   0.0436   0.0705   2.2231   0.9351   2.4184   0.9665 -0.1952605 1.344791 
1 1 1   11   44   12 o   2.6834   0.6970   0.0717   0.0494   0.0585   0.0736   0.0825   0.0668   2.5809   0.9991   2.7859   0.9722 -0.2049515 1.394050 
1 1 1   11   44   13 o   2.3555   0.6611   0.0410   0.0469   0.0557   0.0644   0.0244   0.0685   2.4799   0.9413   2.2311   0.9285 0.2488434 1.322220 
1 1 1   11   44   14 o   2.8681   0.6687   0.0906   0.0445   0.0903   0.0627   0.0908   0.0631   2.8644   0.9441   2.8718   0.9473 -0.7408619E-02 1.337389 
1 1 1   11   44   15 o   1.9049   0.6073  -0.0244   0.0492  -0.0089   0.0707  -0.0390   0.0685   2.0126   0.8902   1.7971   0.8263 0.2155277 1.214628 
1 1 1   11   44   16 o   3.0544   0.6378   0.1048   0.0427   0.1331   0.0602   0.0762   0.0606   3.4247   0.8760   2.6840   0.9272 0.7406993 1.275571 
1 1 1   11   44   17 o   2.3165   0.6223   0.0365   0.0427   0.0827   0.0615  -0.0065   0.0593   2.7677   0.9352   1.8653   0.8213 0.9023534 1.244642 
1 1 1   11   44   18 o   2.7414   0.6413   0.0807   0.0425   0.1073   0.0581   0.0500   0.0623   3.0810   0.8922   2.4018   0.9215 0.6791358 1.282674 
1 1 1   11   44   19 o   2.0257   0.6531  -0.0396   0.0599   0.0002   0.0787  -0.0944   0.0923   2.1744   0.9516   1.8770   0.8949 0.2973902 1.306282 
1 1 1   11   45    0 o   1.1780   0.5822  -0.0515   0.0678  -0.0515   0.0678  -0.0515   0.0678   1.1780   0.8234   1.1780   0.8234 0.000000 0.000000 
1 1 1   11   45    1 o   2.1090   0.6415   0.0065   0.0492   0.0216   0.0693  -0.0088   0.0699   2.2173   0.9291   2.0008   0.8848 0.2165039 1.283009 
1 1 1   11   45    2 o   3.1469   0.6796   0.1115   0.0480   0.1437   0.0681   0.0798   0.0676   3.5341   0.9453   2.7598   0.9766 0.7742844 1.359151 
1 1 1   11   45    3 o   2.8076   0.6840   0.0837   0.0469   0.0661   0.0659   0.1019   0.0669   2.6010   0.9597   3.0142   0.9750 -0.4132547 1.368097 
1 1 1   11   45    4 o   2.2032   0.6348   0.0201   0.0466   0.0613   0.0649  -0.0241   0.0671   2.5432   0.9497   1.8631   0.8427 0.6801145 1.269697 
1 1 1   11   45    5 o   1.8175   0.5791  -0.0303   0.0456  -0.0637   0.0634   0.0057   0.0657   1.5876   0.7500   2.0474   0.8827 -0.4597743 1.158247 
1 1 1   11   45    6 o   2.5045   0.6512   0.0599   0.0433   0.0749   0.0607   0.0442   0.0619   2.6691   0.9276   2.3398   0.9142 0.3292990 1.302386 
1 1 1   11   45    7 o   2.6579   0.6283   0.0718   0.0412   0.0369   0.0576   0.1083   0.0589   2.2219   0.8780   3.0938   0.8990 -0.8719409 1.256621 
1 1 1   11   45    8 o   3.3267   0.5969   0.1249   0.0399   0.1150   0.0563   0.1348   0.0565   3.1900   0.8616   3.4634   0.8262 -0.2733343 1.193729 
1 1 1   11   45    9 o   3.3818   0.5827   0.1285   0.0391   0.1224   0.0549   0.1347   0.0557   3.2972   0.8323   3.4663   0.8157 -0.1690776 1.165382 
1 1 1   11   45   10 o   2.4224   0.7434   0.0057   0.0663   0.0423   0.1028  -0.0203   0.0868   2.6964   1.1305   2.1483   0.9657 0.5480828 1.486855 
1 1 1   12    1    0 o  131.990   1.9739  174.468   7.3619  174.468   7.3619  174.468   7.3619  131.990   2.7916  131.990   2.7916 0.000000 0.000000 
1 1 1   12    1    1 o  185.531   1.9875  344.310   7.3742  339.114   10.421  349.521   10.436  184.129   2.8299  186.933   2.7914 -2.804626 3.974934 
1 1 1   12    1    2 o  369.183   2.5586  1362.87   18.883  1381.85   27.214  1345.25   26.222  371.658   3.6611  366.707   3.5753 4.950989 5.117296 
1 1 1   12    1    3 f  346.052   2.4246  1197.36   16.776  1174.37   23.385  1221.73   24.080  342.632   3.4125  349.472   3.4452 -6.839539 4.849187 
1 1 1   12    1    4 o  397.657   3.0836  1581.02   24.417  1569.83   32.967  1594.61   36.340  396.109   4.1613  399.204   4.5515 -3.095215 6.167114 
1 1 1   12    1    5 o  287.613   2.0810  827.289   11.726  826.747   15.128  828.103   18.558  287.503   2.6310  287.724   3.2250 -0.2209778 4.162097 
1 1 1   12    1    6 o  330.034   1.9397  1089.44   12.803  1091.58   18.194  1087.34   18.020  330.354   2.7537  329.713   2.7326 0.6412354 3.879411 
1 1 1   12    1    7 o  575.048   3.1457  3308.68   36.178  3312.09   51.290  3305.30   51.037  575.342   4.4573  574.754   4.4399 0.5881348 6.291317 
1 1 1   12    1    8 o  287.765   1.8944  827.056   10.871  843.375   16.067  813.278   14.763  290.378   2.7665  285.153   2.5887 5.224518 3.788766 
1 1 1   12    1    9 o  280.493   1.7725  787.096   9.9373  792.714   13.837  781.111   14.281  281.528   2.4574  279.458   2.5551 2.070007 3.545062 
1 1 1   12    1   10 o  355.630   2.0549  1265.00   14.615  1266.46   20.781  1263.57   20.558  355.833   2.9200  355.427   2.8920 0.4067688 4.109773 
1 1 1   12    1   11 o  494.508   2.7291  2446.23   26.990  2455.49   38.373  2437.16   37.970  495.434   3.8727  493.582   3.8463 1.851898 5.458198 
1 1 1   12    1   12 o  249.482   1.6190  621.803   8.0411  629.493   11.996  615.528   10.836  250.880   2.3907  248.084   2.1839 2.795563 3.238094 
1 1 1   12    1   13 o  185.589   1.7180  344.286   6.3723  349.375   9.2102  339.613   8.8256  186.903   2.4639  184.274   2.3947 2.628937 3.435903 
1 1 1   12    1   14 o  693.574   3.5686  4812.92   49.501  4818.90   70.119  4806.98   69.891  694.003   5.0518  693.145   5.0416 0.8576660 7.137102 
1 1 1   12    1   15 o  395.232   2.1249  1562.28   16.796  1553.78   23.645  1570.93   23.862  394.147   2.9996  396.316   3.0104 -2.169739 4.249731 
1 1 1   12    1   16 f  408.198   2.3071  1666.30   18.730  1669.03   28.021  1664.10   25.182  408.495   3.4297  407.900   3.0867 0.5951538 4.614204 
1 1 1   12    1   17 o  640.821   3.3066  4107.80   42.377  4089.23   59.562  4126.84   60.304  639.355   4.6580  642.287   4.6945 -2.931946 6.613233 
1 1 1   12    1   18 o  393.936   2.1659  1551.73   17.038  1558.48   24.822  1545.71   23.430  394.744   3.1441  393.127   2.9799 1.616943 4.331873 
1 1 1   12    1   19 o   72.824   1.6202   52.537   2.3437   57.221   3.5770   49.013   3.1025   75.641   2.3644   70.006   2.2159 5.634636 3.240467 
1 1 1   12    1   20 o  670.613   3.4465  4498.99   46.225  4504.53   65.474  4493.49   65.271  671.024   4.8787  670.202   4.8695 0.8225098 6.893042 
1 1 1   12    1   21 o  145.744   1.3065  211.795   3.7722  216.917   5.7752  207.984   4.9817  147.276   1.9607  144.213   1.7272 3.063492 2.612948 
1 1 1   12    1   22 f  247.181   1.6946  611.446   8.3674  620.018   11.601  602.153   12.080  248.988   2.3297  245.373   2.4615 3.615051 3.389182 
1 1 1   12    1   23 o  239.544   1.4370  573.866   6.8846  571.714   9.7372  576.017   9.7355  239.094   2.0363  239.993   2.0283 -0.8982544 2.874081 
1 1 1   12    1   24 o  226.988   1.4613  515.511   6.5979  513.125   9.8448  517.458   8.8897  226.510   2.1732  227.466   1.9541 -0.9568634 2.922502 
1 1 1   12    1   25 o   61.453   2.1275   38.496   2.5641   43.211   3.4533   32.703   3.8280   65.729   2.6269   57.178   3.3474 8.551147 4.255101 
1 1 1   12    1   26 o  368.287   2.1278  1357.12   15.668  1333.64   22.321  1379.92   21.997  365.145   3.0564  371.428   2.9612 -6.283539 4.255637 
1 1 1   12    1   27 o  283.306   1.6732  803.120   9.4450  798.367   13.954  807.139   12.831  282.530   2.4695  284.082   2.2583 -1.551910 3.346392 
1 1 1   12    1   28 o  361.263   2.1092  1306.08   15.061  1309.53   19.856  1301.40   23.113  361.833   2.7439  360.692   3.2040 1.141113 4.218302 
1 1 1   12    1   29 o  289.020   1.6166  834.971   9.3403  851.833   13.453  819.279   12.978  291.835   2.3049  286.205   2.2673 5.629822 3.233125 
1 1 1   12    1   30 o  340.615   1.9293  1161.50   13.105  1147.32   19.222  1173.81   17.912  338.667   2.8379  342.563   2.6144 -3.896240 3.858644 
1 1 1   12    1   31 o  118.090   1.3075  140.201   3.0367  135.310   4.7023  143.700   3.9772  116.312   2.0214  119.867   1.6590 -3.555244 2.615060 
1 1 1   12    1   32 o  202.698   1.5469  411.673   6.2284  417.263   8.3662  404.724   9.3287  204.248   2.0480  201.149   2.3188 3.098663 3.093792 
1 1 1   12    1   33 o  124.292   1.5578  154.568   3.8698  153.550   5.5652  155.521   5.3847  123.895   2.2459  124.689   2.1592 -0.7941895 3.115524 
1 1 1   12    1   34 o  280.357   1.6780  786.125   9.3978  791.148   13.647  781.594   12.960  281.205   2.4266  279.508   2.3184 1.697052 3.356068 
1 1 1   12    1   35 o  163.517   1.4198  268.168   4.5770  271.677   6.0088  263.319   7.0642  164.800   1.8231  162.234   2.1772 2.565933 2.839657 
1 1 1   12    1   36 o   22.075   3.8113   5.0435   1.6673   4.4829   2.2624   5.7098   2.4665   20.755   5.3995   23.395   5.3804 -2.640223 7.622550 
1 1 1   12    1   37 o  142.830   1.1170  203.860   3.1671  202.367   4.2220  205.781   4.7894  142.236   1.4841  143.425   1.6696 -1.189301 2.233919 
1 1 1   12    1   38 f  120.164   1.0089  144.448   2.4237  144.752   3.3808  144.127   3.4765  120.295   1.4052  120.034   1.4481 0.2608414 2.017860 
1 1 1   12    1   39 o  367.697   2.0167  1353.41   14.824  1337.23   20.612  1370.74   21.335  365.428   2.8203  369.967   2.8834 -4.539032 4.033331 
1 1 1   12    1   40 o  111.799   0.9595  125.044   2.1454  123.612   3.0337  126.476   3.0344  111.159   1.3646  112.440   1.3494 -1.281258 1.919068 
1 1 1   12    1   41 o   82.472   1.1779   67.378   1.8829   70.802   3.1030   65.382   2.3689   84.107   1.8447   80.837   1.4652 3.270439 2.355789 
1 1 1   12    1   42 o   78.780   1.0019   62.095   1.5672   62.063   2.0941   62.135   2.3627   78.760   1.3294   78.800   1.4992 -0.3975677E-01 2.003736 
1 1 1   12    1   43 o  204.676   1.2644  419.146   5.1725  413.660   7.1717  425.095   7.4674  203.284   1.7640  206.069   1.8119 -2.784866 2.528724 
1 1 1   12    1   44 o   84.020   0.8357   70.680   1.4032   72.300   1.9612   68.982   2.0084   85.008   1.1535   83.032   1.2094 1.975952 1.671309 
1 1 1   12    1   45 o   56.063   0.8710   31.517   0.9741   32.584   1.3443   30.338   1.4134   57.065   1.1779   55.060   1.2835 2.005188 1.742073 
1 1 1   12    1   46 o   34.546   1.1721   12.042   0.8030   12.909   1.0934   11.028   1.1831   35.909   1.5225   33.183   1.7826 2.725903 2.344298 
1 1 1   12    1   47 o   83.926   0.7712   70.468   1.2937   70.079   1.7978   70.887   1.8632   83.687   1.0741   84.166   1.1068 -0.4794998 1.542339 
1 1 1   12    1   48 o   67.139   0.7258   45.106   0.9737   45.110   1.3489   45.101   1.4069   67.143   1.0045   67.135   1.0478 0.8148193E-02 1.451545 
1 1 1   12    1   49 o   62.704   0.8259   39.637   1.0139   37.915   1.5879   40.823   1.3175   61.539   1.2901   63.869   1.0314 -2.329601 1.651742 
1 1 1   12    1   50 o   64.970   0.6676   42.255   0.8663   42.494   1.1959   41.991   1.2567   65.165   0.9176   64.776   0.9700 0.3894501 1.335278 
1 1 1   12    1   51 o   31.963   0.9021   10.411   0.5660   11.549   0.7601   8.9946   0.8481   33.964   1.1190   29.962   1.4153 4.001328 1.804215 
1 1 1   12    1   52 o   11.342   2.0426   1.4061   0.4777   1.7810   0.6207   0.8615   0.7480   13.091   2.4612   9.5939   3.2606 3.497107 4.085175 
1 1 1   12    1   53 o   46.387   0.6252   21.551   0.5773   21.667   0.7806   21.411   0.8578   46.527   0.8389   46.247   0.9274 0.2801361 1.250481 
1 1 1   12    1   54 o   59.357   0.5680   35.272   0.6735   35.352   0.9306   35.185   0.9759   59.429   0.7829   59.285   0.8231 0.1438904 1.135971 
1 1 1   12    1   55 o   21.244   0.9598   4.5798   0.4016   4.8956   0.5355   4.1739   0.6071   22.097   1.2116   20.390   1.4888 1.707272 1.919508 
1 1 1   12    1   56 o   31.481   0.7640   9.7426   0.4638   10.650   0.7805   9.2476   0.5766   32.583   1.1977   30.380   0.9489 2.203018 1.528082 
1 1 1   12    1   57 o   53.094   0.4824   28.235   0.5121   28.821   0.7205   27.638   0.7280   53.652   0.6715   52.537   0.6928 1.114609 0.9647942 
1 1 1   12    1   58 o   52.506   0.4516   27.601   0.4737   27.545   0.6545   27.663   0.6865   52.451   0.6239   52.560   0.6530 -0.1088715 0.9031991 
1 1 1   12    1   59 o   34.993   0.5913   12.441   0.3932   12.820   0.4896   11.752   0.6600   35.771   0.6844   34.216   0.9645 1.554878 1.182638 
1 1 1   12    1   60 o   38.335   0.3690   14.514   0.2717   14.019   0.3371   15.430   0.4588   37.423   0.4504   39.247   0.5845 -1.824478 0.7379081 
1 1 1   12    1   61 f   28.011   0.3722   7.9126   0.1924   7.9979   0.2319   7.7240   0.3448   28.265   0.4102   27.758   0.6211 0.5075932 0.7443165 
1 1 1   12    1   62 o   13.474   0.7971   1.7884   0.2077   2.0092   0.3486   1.6669   0.2586   14.089   1.2371   12.859   1.0055 1.229754 1.594221 
1 1 1   12    1   63 o   6.2129   1.4470   0.3887   0.1995   0.3394   0.3642   0.4099   0.2385   6.1924   2.2597   6.2334   1.8080 -0.4096508E-01 2.893979 
1 1 1   12    1   64 o   20.202   0.4737   3.9974   0.1710   4.3447   0.3321   3.8722   0.1995   20.759   0.8000   19.646   0.5077 1.113674 0.9474775 
1 1 1   12    1   65 o   13.373   0.6304   1.7366   0.1528   1.9854   0.2928   1.6434   0.1792   13.974   1.0475   12.772   0.7015 1.202654 1.260714 
1 1 1   12    1   66 o   16.522   0.4987   2.9119   0.1267   2.5111   0.2862   3.0097   0.1413   15.724   0.9101   17.321   0.4079 -1.597483 0.9973356 
1 1 1   12    1   67 o   9.2386   0.8117   0.8872   0.1254   0.8672   0.2606   0.8933   0.1431   9.0911   1.4333   9.3862   0.7622 -0.2950716 1.623341 
1 1 1   12    1   68 o   3.6640   1.1042   0.0324   0.1299   0.0455   0.2461   0.0273   0.1530   4.0667   1.7291   3.2612   1.3738 0.8055234 2.208394 
1 1 1   12    1   69 o   3.5209   0.9979   0.0425   0.1037   0.1789   0.1827  -0.0222   0.1259   4.3291   1.5982   2.7127   1.1953 1.616446 1.995711 
1 1 1   12    1   70 o   8.0943   0.6381   0.7336   0.0939   0.5274   0.1552   0.8526   0.1180   7.0502   1.1008   9.1384   0.6455 -2.088153 1.276121 
1 1 1   12    1   71 o   7.6474   0.5880   0.6247   0.0827   0.5670   0.1452   0.6525   0.1007   7.3134   0.9925   7.9813   0.6309 -0.6679330 1.176038 
1 1 1   12    1   72 o   6.7318   0.5946   0.5447   0.0620   0.3657   0.1207   0.6091   0.0723   5.7223   1.0937   7.7413   0.4672 -2.018981 1.189295 
1 1 1   12    1   73 o   4.8529   0.7966   0.2731   0.0752   0.2678   0.0985   0.2804   0.1163   4.8390   1.0473   4.8667   1.2006 -0.2771902E-01 1.593188 
1 1 1   12    1   74 o   3.1774   0.8858   0.0959   0.0822   0.1190   0.1258   0.0787   0.1086   3.3634   1.3053   2.9915   1.1978 0.3719468 1.771634 
1 1 1   12    1   75 o   6.4319   0.6818   0.5002   0.0759   0.3626   0.1284   0.5743   0.0942   5.4702   1.2058   7.3936   0.6368 -1.923333 1.363666 
1 1 1   12    1   76 o   5.1329   0.7277   0.3255   0.0697   0.2252   0.1146   0.3843   0.0878   4.2634   1.2585   6.0024   0.7311 -1.739000 1.455466 
1 1 1   12    1   77 o   4.5850   0.6876   0.2369   0.0591   0.2590   0.0991   0.2248   0.0737   4.6851   1.0791   4.4849   0.8523 0.2002878 1.375140 
1 1 1   12    1   78 o   4.7800   0.6040   0.2675   0.0524   0.2050   0.0869   0.3032   0.0656   4.1772   1.0428   5.3829   0.6097 -1.205696 1.207974 
1 1 1   12    1   79 o   5.2431   0.5417   0.3036   0.0530   0.2085   0.0744   0.4014   0.0755   4.2922   0.8959   6.1940   0.6093 -1.901812 1.083473 
1 1 1   12    1   80 o   2.3736   0.7142   0.0204   0.0577   0.0295   0.0947   0.0151   0.0728   2.5399   1.0759   2.2073   0.9396 0.3326006 1.428437 
1 1 1   12    1   81 o   2.5027   0.6972   0.0477   0.0533   0.0070   0.0821   0.0773   0.0700   2.2594   0.9805   2.7460   0.9916 -0.4865434 1.394493 
1 1 1   12    2    0 o   36.938   3.5145   14.378   3.5681   14.378   3.5681   14.378   3.5681   36.938   4.9702   36.938   4.9702 0.000000 0.000000 
1 1 1   12    2    1 o  374.164   2.2819  1397.60   17.047  1355.10   23.310  1446.46   24.995  368.064   3.1666  380.264   3.2865 -12.20084 4.563794 
1 1 1   12    2    2 o  121.572   1.5867  147.248   3.8477  155.402   5.7006  140.425   5.2148  124.651   2.2866  118.493   2.2005 6.158203 3.173453 
1 1 1   12    2    3 o  111.859   1.6519  125.160   3.6912  125.469   5.0999  124.820   5.3493  112.005   2.2767  111.714   2.3942 0.2910156 3.303828 
1 1 1   12    2    4 o  331.138   2.4847  1088.58   15.939  1129.95   26.233  1064.37   20.069  336.073   3.9029  326.203   3.0761 9.870789 4.969414 
1 1 1   12    2    5 o  293.375   1.8669  860.110   10.927  871.143   16.075  850.635   14.898  295.120   2.7234  291.629   2.5543 3.490753 3.733820 
1 1 1   12    2    6 o  799.847   4.4259  6406.75   70.766  6325.63  101.309  6484.03   98.892  794.885   6.3726  804.808   6.1438 -9.923096 8.851887 
1 1 1   12    2    7 o  183.167   1.4197  335.562   5.2003  333.620   7.3928  337.465   7.3165  182.642   2.0238  183.692   1.9915 -1.049774 2.839380 
1 1 1   12    2    8 f  431.818   2.4980  1862.65   21.499  1895.92   31.882  1834.91   29.114  435.343   3.6617  428.293   3.3988 7.050201 4.995968 
1 1 1   12    2    9 o  829.746   4.2516  6891.01   70.553  6866.02   99.399  6916.38  100.159  828.232   6.0007  831.260   6.0245 -3.028625 8.503140 
1 1 1   12    2   10 o  716.402   3.8659  5135.87   55.389  5155.21   78.749  5116.94   77.921  717.735   5.4860  715.069   5.4485 2.666016 7.731889 
1 1 1   12    2   11 o  486.059   2.6880  2362.42   26.121  2394.83   37.543  2332.01   36.366  489.288   3.8365  482.831   3.7659 6.456940 5.375940 
1 1 1   12    2   12 o  296.909   2.3360  881.646   13.597  882.290   21.476  881.215   17.566  296.992   3.6156  296.825   2.9590 0.1673889 4.672079 
1 1 1   12    2   13 o  346.200   2.2610  1198.43   15.523  1196.03   20.642  1201.55   23.549  345.806   2.9846  346.594   3.3972 -0.7879639 4.522020 
1 1 1   12    2   14 o  302.324   1.8422  914.221   11.137  931.123   15.737  897.260   15.764  305.125   2.5788  299.524   2.6315 5.600372 3.684451 
1 1 1   12    2   15 o  348.272   2.0148  1213.10   14.034  1211.72   19.841  1214.48   19.852  348.074   2.8502  348.469   2.8485 -0.3952026 4.029556 
1 1 1   12    2   16 o  631.451   3.7242  3990.11   46.968  4008.27   64.818  3970.03   68.152  632.972   5.1201  629.930   5.4095 3.042908 7.448400 
1 1 1   12    2   17 o  190.798   2.2237  365.060   8.2982  368.793   10.701  359.428   13.143  192.028   2.7863  189.568   3.4665 2.460434 4.447488 
1 1 1   12    2   18 o  796.518   4.3950  6347.27   69.895  6367.40  101.926  6329.40   96.030  797.696   6.3888  795.341   6.0371 2.355713 8.789929 
1 1 1   12    2   19 o  579.198   3.1465  3354.68   36.439  3311.93   50.800  3399.99   52.296  575.400   4.4144  582.996   4.4851 -7.596130 6.293079 
1 1 1   12    2   20 o  519.060   2.8396  2694.30   29.471  2664.92   41.138  2725.28   42.242  516.156   3.9850  521.965   4.0464 -5.809814 5.679262 
1 1 1   12    2   21 o  584.465   3.1703  3416.71   37.053  3384.28   51.852  3450.54   52.967  581.633   4.4574  587.297   4.5094 -5.663696 6.340609 
1 1 1   12    2   22 o  180.653   1.6256  326.623   5.8114  327.997   7.6891  324.792   8.8751  181.098   2.1229  180.208   2.4625 0.8901062 3.251222 
1 1 1   12    2   23 o  508.209   2.6458  2583.22   26.889  2560.06   37.653  2607.32   38.411  505.886   3.7215  510.532   3.7619 -4.645905 5.291612 
1 1 1   12    2   24 o  247.784   1.6416  611.880   8.0598  629.616   12.341  598.688   10.643  250.902   2.4593  244.666   2.1751 6.235794 3.283139 
1 1 1   12    2   25 o  237.909   1.5037  566.178   7.1227  565.000   10.581  567.153   9.6316  237.682   2.2259  238.137   2.0223 -0.4552307 3.007393 
1 1 1   12    2   26 o  316.034   1.9508  998.918   12.329  993.740   17.312  1004.25   17.564  315.203   2.7462  316.865   2.7715 -1.661560 3.901592 
1 1 1   12    2   27 o  333.974   1.9108  1115.05   12.698  1121.29   18.963  1109.98   17.098  334.817   2.8318  333.132   2.5663 1.684967 3.821635 
1 1 1   12    2   28 o  188.751   1.5632  356.208   5.8985  360.156   8.4884  352.522   8.2025  189.762   2.2366  187.741   2.1845 2.021332 3.126415 
1 1 1   12    2   29 o  119.431   1.6102  142.196   3.8359  136.686   5.2003  148.771   5.6809  116.902   2.2242  121.959   2.3290 -5.057106 3.220492 
1 1 1   12    2   30 o   82.812   2.0806   68.635   3.4383   68.118   5.0228   69.092   4.7166   82.517   3.0435   83.107   2.8376 -0.5900955 4.161160 
1 1 1   12    2   31 o  376.292   1.9977  1416.24   15.031  1403.51   21.008  1429.60   21.516  374.560   2.8044  378.024   2.8458 -3.463623 3.995445 
1 1 1   12    2   32 o  308.319   1.9086  952.820   11.475  959.266   14.707  942.786   18.348  309.669   2.3746  306.968   2.9886 2.700958 3.817119 
1 1 1   12    2   33 o  217.651   1.3921  473.833   6.0577  472.987   8.4544  474.727   8.6840  217.452   1.9440  217.850   1.9931 -0.3981171 2.784157 
1 1 1   12    2   34 o   84.111   1.4344   71.090   2.3652   72.434   3.0716   69.133   3.7073   85.096   1.8048   83.127   2.2299 1.968590 2.868745 
1 1 1   12    2   35 o  104.385   1.1658  109.110   2.4301  111.408   3.3651  106.605   3.5130  105.536   1.5943  103.234   1.7014 2.302055 2.331669 
1 1 1   12    2   36 o  199.722   1.2634  398.953   5.0459  406.884   7.1933  391.269   7.0799  201.676   1.7834  197.768   1.7900 3.908005 2.526739 
1 1 1   12    2   37 o  160.764   1.2811  258.641   4.1043  257.731   6.0608  259.411   5.5779  160.499   1.8881  161.028   1.7320 -0.5287933 2.562175 
1 1 1   12    2   38 o   31.576   2.4204   9.9813   1.5278   9.6130   2.1282   10.373   2.1947   30.975   3.4354   32.177   3.4104 -1.201593 4.840739 
1 1 1   12    2   39 o   99.767   1.0434   99.578   2.0818   99.944   2.9320   99.207   2.9563   99.951   1.4667   99.582   1.4844 0.3693848 2.086764 
1 1 1   12    2   40 o   89.339   1.0141   79.846   1.8116   81.883   2.5743   77.847   2.5499   90.468   1.4228   88.209   1.4454 2.258446 2.028141 
1 1 1   12    2   41 o   92.282   0.9664   85.214   1.7834   86.946   2.5208   83.480   2.5233   93.221   1.3521   91.343   1.3812 1.877968 1.932827 
1 1 1   12    2   42 o   73.320   0.9549   53.801   1.3998   55.168   1.9764   52.426   1.9828   74.255   1.3308   72.385   1.3696 1.870163 1.909727 
1 1 1   12    2   43 o   73.669   0.9061   54.316   1.3347   55.261   1.8782   53.352   1.8971   74.317   1.2636   73.021   1.2990 1.296280 1.812197 
1 1 1   12    2   44 o   65.396   0.9123   42.728   1.1923   40.814   1.6490   44.825   1.7260   63.864   1.2910   66.929   1.2894 -3.064590 1.824671 
1 1 1   12    2   45 o  100.922   0.8058  101.907   1.6265  101.324   2.2918  102.499   2.3087  100.631   1.1387  101.212   1.1405 -0.5816498 1.611684 
1 1 1   12    2   46 o  102.412   0.8047  104.953   1.6482  106.493   2.3335  103.420   2.3282  103.163   1.1310  101.662   1.1450 1.500519 1.609441 
1 1 1   12    2   47 o   35.287   1.0949   12.503   0.7697   12.912   1.0535   12.033   1.1272   35.911   1.4668   34.663   1.6260 1.248699 2.189782 
1 1 1   12    2   48 o   75.559   0.7292   57.141   1.1017   57.714   1.5467   56.551   1.5695   75.944   1.0183   75.174   1.0439 0.7701721 1.458324 
1 1 1   12    2   49 o   28.572   1.1631   8.3577   0.6501   9.5026   0.8763   6.9556   0.9697   30.803   1.4224   26.340   1.8407 4.462940 2.326251 
1 1 1   12    2   50 o  103.946   0.7433  108.089   1.5417  107.256   2.1053  109.052   2.2639  103.518   1.0169  104.375   1.0845 -0.8567886 1.486668 
1 1 1   12    2   51 o   13.074   2.1325   1.8458   0.5430   2.1015   0.7049   1.4725   0.8516   14.231   2.5707   11.918   3.4033 2.313073 4.265092 
1 1 1   12    2   52 o   98.406   0.6846   96.943   1.3469   96.929   1.8817   96.958   1.9288   98.400   0.9561   98.412   0.9800 -0.1183319E-01 1.369114 
1 1 1   12    2   53 o   75.347   0.6191   56.809   0.9327   56.008   1.3003   57.658   1.3387   74.800   0.8691   75.893   0.8820 -1.092461 1.238275 
1 1 1   12    2   54 o   67.178   0.5703   45.168   0.7661   46.080   1.0923   44.284   1.0748   67.846   0.8050   66.511   0.8080 1.335350 1.140578 
1 1 1   12    2   55 o   15.847   1.2595   2.5267   0.3935   2.5285   0.5152   2.5242   0.6097   15.862   1.6241   15.833   1.9256 0.2925873E-01 2.519017 
1 1 1   12    2   56 o   53.962   0.5794   29.172   0.6187   29.123   0.9457   29.208   0.8181   53.916   0.8770   54.008   0.7574 -0.9135056E-01 1.158785 
1 1 1   12    2   57 o   12.510   1.4128   1.6400   0.3362   1.8089   0.4458   1.4173   0.5120   13.396   1.6640   11.625   2.2837 1.770876 2.825629 
1 1 1   12    2   58 o   59.534   0.5341   35.348   0.6299   36.656   0.9672   34.384   0.8300   60.479   0.7996   58.588   0.7083 1.890472 1.068258 
1 1 1   12    2   59 o   43.722   0.5603   19.144   0.4626   19.091   0.5672   19.249   0.7996   43.652   0.6497   43.792   0.9129 -0.1395721 1.120532 
1 1 1   12    2   60 o   19.508   0.6822   3.8673   0.2616   4.0925   0.3459   3.5662   0.3999   20.190   0.8565   18.826   1.0620 1.363176 1.364365 
1 1 1   12    2   61 o   13.138   0.8705   1.7329   0.2166   1.7088   0.2656   1.7806   0.3741   13.025   1.0196   13.252   1.4113 -0.2269497 1.741069 
1 1 1   12    2   62 o   21.351   0.4236   4.5955   0.1768   4.6850   0.2283   4.4613   0.2794   21.619   0.5279   21.083   0.6626 0.5366096 0.8472117 
1 1 1   12    2   63 o   20.425   0.3720   4.2422   0.1474   4.4457   0.1894   3.9301   0.2346   21.062   0.4496   19.788   0.5927 1.274542 0.7439383 
1 1 1   12    2   64 o   11.480   0.5823   1.3228   0.1309   1.2956   0.1679   1.3649   0.2090   11.341   0.7401   11.620   0.8991 -0.2789783 1.164533 
1 1 1   12    2   65 o   19.869   0.4492   3.8313   0.1602   4.2986   0.3109   3.6624   0.1869   20.638   0.7533   19.100   0.4894 1.537876 0.8983110 
1 1 1   12    2   66 o   9.3515   0.7519   0.8969   0.1366   0.8824   0.2199   0.9060   0.1744   9.2644   1.1867   9.4385   0.9236 -0.1741371 1.503808 
1 1 1   12    2   67 o   8.9558   0.7647   0.8771   0.1258   0.6777   0.2103   0.9884   0.1571   8.0525   1.3055   9.8591   0.7966 -1.806624 1.529324 
1 1 1   12    2   68 o   3.9859   1.0961   0.1235   0.1258   0.0465   0.2117   0.1655   0.1564   3.8217   1.6133   4.1502   1.4841 -0.3284938 2.192136 
1 1 1   12    2   69 o   17.623   0.2834   3.1750   0.0858   3.0330   0.1715   3.2224   0.0991   17.324   0.4948   17.921   0.2764 -0.5971336 0.5667980 
1 1 1   12    2   70 o   6.9129   0.7554   0.5448   0.0900   0.4369   0.1609   0.5939   0.1085   6.2220   1.3317   7.6037   0.7135 -1.381734 1.510808 
1 1 1   12    2   71 o   12.435   0.3250   1.6645   0.0675   1.3867   0.1350   1.7572   0.0780   11.651   0.5793   13.219   0.2950 -1.567857 0.6500799 
1 1 1   12    2   72 o   4.5571   0.7746   0.2642   0.0807   0.0535   0.1357   0.3795   0.1004   3.1216   1.3033   5.9926   0.8375 -2.870999 1.549230 
1 1 1   12    2   73 o   3.7936   0.8689   0.1751   0.0759   0.1151   0.1381   0.2010   0.0908   3.4377   1.3594   4.1495   1.0826 -0.7118292 1.737801 
1 1 1   12    2   74 o   7.4115   0.4474   0.6054   0.0401   0.5380   0.1197   0.6140   0.0426   7.0235   0.8522   7.7995   0.2730 -0.7759981 0.8948138 
1 1 1   12    2   75 o   3.0806   0.8097   0.0893   0.0742  -0.0130   0.1162   0.1596   0.0963   2.5032   1.1216   3.6581   1.1682 -1.154928 1.619436 
1 1 1   12    2   76 o   4.9087   0.7043   0.2631   0.0643   0.3343   0.1104   0.2266   0.0791   5.3492   1.0697   4.4682   0.9165 0.8809328 1.408633 
1 1 1   12    2   77 o   4.2836   0.6965   0.2169   0.0575   0.1895   0.0932   0.2337   0.0730   3.9787   1.1222   4.5885   0.8254 -0.6098325 1.393080 
1 1 1   12    2   78 f   4.9290   0.6172   0.2741   0.0573   0.2483   0.0912   0.2909   0.0736   4.6240   1.0143   5.2340   0.7034 -0.6099935 1.234305 
1 1 1   12    2   79 o   5.4317   0.5522   0.3195   0.0580   0.3266   0.0740   0.3082   0.0934   5.5633   0.6654   5.3002   0.8815 0.2630610 1.104410 
1 1 1   12    2   80 o   2.9349   0.7630   0.0882   0.0581   0.0975   0.0907   0.0817   0.0757   3.0470   1.1258   2.8228   1.0300 0.2242260 1.525932 
1 1 1   12    3    0 o  279.015   1.6774  778.724   13.236  778.724   13.236  778.724   13.236  279.015   2.3722  279.015   2.3722 0.000000 0.000000 
1 1 1   12    3    1 o  471.543   2.5144  2223.00   23.701  2263.27   34.175  2185.69   32.897  475.653   3.5924  467.433   3.5189 8.220184 5.028720 
1 1 1   12    3    2 o  508.245   2.6840  2583.80   27.279  2606.30   38.932  2562.10   38.235  510.417   3.8137  506.073   3.7776 4.344330 5.367911 
1 1 1   12    3    3 o  395.623   2.1599  1565.03   17.085  1588.26   24.506  1543.06   23.833  398.478   3.0749  392.768   3.0340 5.710358 4.319767 
1 1 1   12    3    4 o  195.520   1.4722  382.335   5.7564  389.524   8.1540  375.193   8.1275  197.352   2.0658  193.687   2.0981 3.664825 2.944448 
1 1 1   12    3    5 o  370.141   2.0929  1370.75   15.486  1385.27   21.650  1355.53   22.160  372.150   2.9088  368.132   3.0098 4.018433 4.185733 
1 1 1   12    3    6 o  218.305   1.5226  476.448   6.6464  468.742   9.2765  484.576   9.5274  216.492   2.1425  220.118   2.1641 -3.625946 3.045268 
1 1 1   12    3    7 o  245.592   2.0590  602.192   10.060  613.546   15.085  593.099   13.500  247.670   3.0454  243.513   2.7719 4.157089 4.118032 
1 1 1   12    3    8 o  720.594   3.8974  5196.19   56.168  5179.79   79.118  5212.85   79.752  719.450   5.4985  721.739   5.5250 -2.289124 7.794830 
1 1 1   12    3    9 o  407.694   2.2090  1662.49   18.012  1667.18   25.518  1657.84   25.428  408.266   3.1251  407.121   3.1229 1.145233 4.418061 
1 1 1   12    3   10 f  512.322   2.8264  2625.48   28.959  2638.94   41.201  2612.34   40.713  513.619   4.0108  511.025   3.9835 2.593597 5.652856 
1 1 1   12    3   11 o  348.938   1.9379  1217.02   13.517  1196.36   18.755  1239.34   19.498  345.860   2.7114  352.016   2.7694 -6.156372 3.875716 
1 1 1   12    3   12 o  340.556   2.3254  1152.64   15.158  1185.26   25.613  1135.06   18.804  344.231   3.7203  336.882   2.7909 7.349518 4.650759 
1 1 1   12    3   13 o  542.462   2.8354  2942.93   30.757  2973.69   43.958  2913.43   43.052  545.237   4.0311  539.687   3.9886 5.550964 5.670825 
1 1 1   12    3   14 o  512.769   2.7610  2630.33   28.292  2621.65   40.822  2638.36   39.245  511.952   3.9869  513.587   3.8207 -1.635284 5.522043 
1 1 1   12    3   15 o  245.673   1.5753  603.542   7.7393  607.417   11.037  599.795   10.855  246.448   2.2393  244.897   2.2162 1.550842 3.150547 
1 1 1   12    3   16 o  354.776   2.4486  1258.78   17.373  1269.16   24.744  1248.68   24.398  356.218   3.4731  353.333   3.4526 2.885376 4.897245 
1 1 1   12    3   17 o  139.112   1.7164  192.504   4.6723  198.471   7.4721  188.674   5.9871  140.872   2.6521  137.353   2.1795 3.518341 3.432746 
1 1 1   12    3   18 o  273.284   1.6743  746.518   9.1475  733.909   12.717  760.034   13.167  270.895   2.3473  275.674   2.3882 -4.778870 3.348625 
1 1 1   12    3   19 o  283.658   1.9850  804.540   11.240  801.650   15.414  807.822   16.426  283.115   2.7221  284.201   2.8898 -1.085449 3.969990 
1 1 1   12    3   20 o  432.402   2.4179  1870.35   20.799  1872.14   28.019  1868.15   31.043  432.638   3.2382  432.166   3.5915 0.4711609 4.835774 
1 1 1   12    3   21 o   66.466   1.8970   44.095   2.5192   41.995   3.4722   46.429   3.6606   64.798   2.6792   68.134   2.6863 -3.335320 3.794025 
1 1 1   12    3   22 o  424.215   2.5147  1796.78   21.133  1824.17   32.293  1776.26   27.950  427.029   3.7811  421.401   3.3163 5.628021 5.029370 
1 1 1   12    3   23 o   96.943   1.7607   93.999   3.4134   95.693   4.8324   92.311   4.8222   97.815   2.4702   96.071   2.5097 1.743988 3.521406 
1 1 1   12    3   24 o  724.633   3.8924  5252.96   56.389  5180.42   78.452  5330.51   81.107  719.465   5.4521  729.802   5.5568 -10.33685 7.784839 
1 1 1   12    3   25 o  100.950   1.6053  100.992   3.1323  105.495   5.1917   98.414   3.9278  102.702   2.5276   99.199   1.9798 3.502975 3.210602 
1 1 1   12    3   26 o  404.187   2.2548  1632.70   18.213  1669.65   26.382  1599.04   25.176  408.552   3.2287  399.822   3.1484 8.729584 4.509635 
1 1 1   12    3   27 o  598.384   3.4197  3588.29   40.841  3494.58   59.239  3673.18   56.384  590.912   5.0125  605.857   4.6532 -14.94537 6.839413 
1 1 1   12    3   28 f  246.160   2.1811  609.758   9.9101  615.616   11.938  596.773   17.774  248.090   2.4060  244.230   3.6388 3.859390 4.362294 
1 1 1   12    3   29 f  308.515   1.8822  953.321   11.598  984.258   16.163  920.481   16.653  313.685   2.5763  303.346   2.7448 10.33871 3.764476 
1 1 1   12    3   30 o  333.285   1.9428  1111.46   12.947  1130.56   18.223  1092.00   18.397  336.179   2.7104  330.392   2.7842 5.786072 3.885584 
1 1 1   12    3   31 o  396.487   2.4594  1571.57   19.484  1541.10   26.865  1605.37   28.299  392.441   3.4228  400.533   3.5326 -8.091125 4.918879 
1 1 1   12    3   32 o   37.818   2.2508   14.343   1.6939   16.136   2.4119   12.597   2.3796   40.157   3.0031   35.478   3.3535 4.679008 4.501623 
1 1 1   12    3   33 o  263.824   1.6073  696.664   8.4765  710.188   11.878  682.631   12.100  266.436   2.2291  261.211   2.3161 5.224701 3.214530 
1 1 1   12    3   34 o  121.370   1.4355  147.194   3.4818  155.510   5.0129  139.442   4.8396  124.679   2.0103  118.061   2.0496 6.617577 2.870961 
1 1 1   12    3   35 o  282.133   1.7270  796.435   9.7444  804.780   13.862  788.283   13.701  283.594   2.4440  280.672   2.4407 2.921478 3.454010 
1 1 1   12    3   36 o  203.934   1.4534  415.976   5.9270  424.889   8.4750  407.444   8.2920  206.071   2.0563  201.796   2.0545 4.274567 2.906831 
1 1 1   12    3   37 o   80.609   1.3645   64.919   2.1954   63.588   2.9980   66.458   3.2237   79.720   1.8803   81.497   1.9778 -1.776787 2.728986 
1 1 1   12    3   38 o  111.201   1.1698  123.758   2.6005  125.381   3.6392  122.064   3.7173  111.948   1.6254  110.455   1.6827 1.492599 2.339550 
1 1 1   12    3   39 o  114.188   1.3277  131.070   2.9719  133.536   3.8588  127.473   4.6593  115.523   1.6701  112.852   2.0643 2.671196 2.655335 
1 1 1   12    3   40 o  112.070   1.0601  125.648   2.3734  125.217   3.2750  126.125   3.4443  111.869   1.4638  112.271   1.5339 -0.4019547 2.120254 
1 1 1   12    3   41 o   60.160   1.2122   36.276   1.4559   37.306   2.0175   35.156   2.1031   61.055   1.6522   59.266   1.7743 1.789097 2.424394 
1 1 1   12    3   42 o   54.711   1.2115   30.058   1.3212   31.656   1.8286   28.313   1.9109   56.239   1.6258   53.182   1.7966 3.057041 2.422969 
1 1 1   12    3   43 f  112.779   0.9238  127.111   2.0810  124.351   2.8576  130.226   3.0364  111.479   1.2817  114.079   1.3308 -2.600121 1.847662 
1 1 1   12    3   44 o   60.204   0.9894   36.275   1.1913   36.117   1.6784   36.435   1.6910   60.072   1.3970   60.336   1.4013 -0.2636337 1.978722 
1 1 1   12    3   45 o   55.298   1.0195   30.610   1.1268   30.661   1.5654   30.555   1.6231   55.346   1.4142   55.249   1.4689 0.9737396E-01 2.039030 
1 1 1   12    3   46 o  133.767   0.9684  179.117   2.5903  179.169   3.6295  179.065   3.6978  133.788   1.3565  133.746   1.3824 0.4133606E-01 1.936740 
1 1 1   12    3   47 o   25.353   1.6011   6.3687   0.8066   5.5416   1.0776   7.4225   1.2163   23.503   2.2925   27.203   2.2357 -3.699743 3.202190 
1 1 1   12    3   48 o   39.420   1.0606   15.637   0.8322   16.833   1.1542   14.343   1.2008   41.000   1.4076   37.839   1.5868 3.160576 2.121130 
1 1 1   12    3   49 o  107.218   0.8701  115.106   1.8635  115.313   2.5731  114.878   2.7024  107.322   1.1988  107.113   1.2615 0.2094269 1.740207 
1 1 1   12    3   50 o   28.424   1.2328   8.2022   0.6862   8.6626   0.8993   7.5604   1.0617   29.400   1.5293   27.448   1.9340 1.951788 2.465604 
1 1 1   12    3   51 o   34.229   0.9682   11.780   0.6491   11.943   0.8402   11.538   1.0221   34.532   1.2166   33.926   1.5064 0.6056023 1.936319 
1 1 1   12    3   52 o  123.254   0.8946  152.212   2.2041  152.199   3.0673  152.225   3.1695  123.252   1.2443  123.255   1.2857 -0.2967834E-02 1.789255 
1 1 1   12    3   53 o   54.384   0.7071   29.497   0.7627   28.709   1.0090   30.547   1.1648   53.545   0.9422   55.224   1.0547 -1.678829 1.414228 
1 1 1   12    3   54 o   16.689   1.6461   3.0334   0.4963   3.5500   0.6355   2.2259   0.7945   18.795   1.6905   14.582   2.8250 4.213621 3.292216 
1 1 1   12    3   55 o   40.488   0.6793   16.440   0.5448   16.548   0.7236   16.299   0.8279   40.646   0.8901   40.329   1.0264 0.3173904 1.358620 
1 1 1   12    3   56 o   48.452   0.6845   23.556   0.6534   23.400   1.0139   23.668   0.8544   48.304   1.0495   48.600   0.8790 -0.2966843 1.369029 
1 1 1   12    3   57 o   21.948   0.9204   4.8292   0.3985   4.7665   0.5207   4.9180   0.6192   21.785   1.1950   22.111   1.4001 -0.3256435 1.840786 
1 1 1   12    3   58 o   43.562   0.5242   19.082   0.4534   19.620   0.6106   18.421   0.6769   44.255   0.6899   42.870   0.7895 1.385227 1.048405 
1 1 1   12    3   59 f   31.319   0.5880   10.005   0.3382   10.270   0.4076   9.4226   0.6056   32.014   0.6367   30.623   0.9889 1.391243 1.176093 
1 1 1   12    3   60 o   22.252   0.6690   5.0527   0.2776   5.1928   0.3390   4.7676   0.4835   22.750   0.7450   21.755   1.1114 0.9950790 1.337971 
1 1 1   12    3   61 o   16.249   0.7755   2.8769   0.2299   3.3554   0.2889   2.0505   0.3796   18.275   0.7904   14.224   1.3345 4.050527 1.550984 
1 1 1   12    3   62 o   31.009   0.3960   9.6214   0.2342   9.5714   0.2900   9.7152   0.3970   30.907   0.4691   31.112   0.6380 -0.2051525 0.7919234 
1 1 1   12    3   63 o   11.755   0.6901   1.3810   0.1608   1.2844   0.2109   1.5151   0.2485   11.276   0.9350   12.235   1.0153 -0.9595013 1.380280 
1 1 1   12    3   64 o   23.679   0.2937   5.6701   0.1342   5.8159   0.1700   5.4291   0.2185   24.095   0.3529   23.264   0.4697 0.8309002 0.5874688 
1 1 1   12    3   65 o   22.815   0.2838   5.2346   0.1291   5.5667   0.1802   4.8842   0.1851   23.564   0.3824   22.066   0.4195 1.497538 0.5676251 
1 1 1   12    3   66 o   3.1992   0.9976  -0.0570   0.1273  -0.1357   0.1777   0.0258   0.1823   2.8491   1.3181   3.5492   1.4978 -0.7000983 1.995185 
1 1 1   12    3   67 o   23.583   0.2893   5.6260   0.1257   5.4928   0.2259   5.6858   0.1512   23.357   0.4836   23.810   0.3176 -0.4528694 0.5785620 
1 1 1   12    3   68 o   16.856   0.3521   2.8590   0.1110   2.8889   0.1957   2.8448   0.1347   16.894   0.5792   16.818   0.4006 0.7655334E-01 0.7041937 
1 1 1   12    3   69 o   11.612   0.4517   1.4126   0.0969   1.2664   0.1688   1.4846   0.1184   11.106   0.7598   12.118   0.4887 -1.012053 0.9033947 
1 1 1   12    3   70 o   6.6785   0.7239   0.4513   0.0933   0.5562   0.1592   0.3964   0.1152   7.2126   1.1037   6.1444   0.9371 1.068157 1.447822 
1 1 1   12    3   71 o   4.9872   0.9189   0.2753   0.0893   0.3339   0.1519   0.2443   0.1105   5.3338   1.4042   4.6406   1.1856 0.6931996 1.837813 
1 1 1   12    3   72 o   11.378   0.3475   1.3247   0.0628   1.3181   0.1409   1.3263   0.0702   11.287   0.6241   11.469   0.3059 -0.1817865 0.6949888 
1 1 1   12    3   73 o   2.8075   0.8357   0.0473   0.0776   0.0148   0.1357   0.0631   0.0946   2.8226   1.2425   2.7925   1.1179 0.3017545E-01 1.671368 
1 1 1   12    3   74 o   2.3501   0.7727  -0.0721   0.0823  -0.0051   0.1407  -0.1069   0.1014   2.7537   1.2339   1.9465   0.9304 0.8071516 1.545380 
1 1 1   12    3   75 o   2.7323   0.8004   0.0496   0.0684   0.0534   0.1193   0.0478   0.0834   2.8937   1.2158   2.5709   1.0413 0.3227913 1.600811 
1 1 1   12    3   76 o   3.3504   0.7729   0.1371   0.0625   0.0438   0.1228   0.1697   0.0726   2.8621   1.2193   3.8386   0.9501 -0.9764907 1.545770 
1 1 1   12    3   77 o   2.8065   0.7569   0.0735   0.0552   0.0791   0.1028   0.0712   0.0654   2.9586   1.1717   2.6543   0.9586 0.3043673 1.513853 
1 1 1   12    3   78 o   8.0121   0.3151   0.6684   0.0491   0.7111   0.0637   0.6063   0.0769   8.3573   0.3813   7.6668   0.5017 0.6904578 0.6301647 
1 1 1   12    3   79 o   2.5786   0.7266   0.0490   0.0577   0.0790   0.0798   0.0160   0.0836   2.8199   1.0532   2.3373   1.0014 0.4825745 1.453262 
1 1 1   12    3   80 o   2.6805   0.7233   0.0640   0.0538   0.0879   0.0817   0.0457   0.0714   2.9158   1.0698   2.4452   0.9738 0.4705496 1.446644 
1 1 1   12    4    0 o  306.774   1.9351  941.412   16.788  941.412   16.788  941.412   16.788  306.774   2.7367  306.774   2.7367 0.000000 0.000000 
1 1 1   12    4    1 o  440.590   2.2675  1941.68   19.981  1945.89   28.297  1937.49   28.217  441.066   3.2078  440.114   3.2056 0.9523315 4.534962 
1 1 1   12    4    2 o  278.625   1.6853  776.477   9.3395  776.874   12.566  775.987   13.960  278.707   2.2543  278.544   2.5059 0.1632996 3.370677 
1 1 1   12    4    3 o  726.754   3.7529  5285.23   54.547  5271.78   76.892  5298.85   77.394  725.824   5.2969  727.683   5.3178 -1.859253 7.505725 
1 1 1   12    4    4 o  140.160   1.9576  197.436   5.2676  193.050   8.7301  199.947   6.6055  138.926   3.1420  141.393   2.3358 -2.467300 3.915138 
1 1 1   12    4    5 o  544.160   2.8572  2961.97   31.093  2944.61   43.638  2979.86   44.314  542.542   4.0216  545.777   4.0597 -3.235107 5.714441 
1 1 1   12    4    6 o  322.049   1.8436  1037.12   11.873  1027.77   16.604  1046.91   16.984  320.564   2.5897  323.534   2.6247 -2.970520 3.687247 
1 1 1   12    4    7 o  197.956   1.7481  392.153   6.9028  388.560   10.111  395.290   9.4468  197.105   2.5649  198.807   2.3759 -1.701584 3.496224 
1 1 1   12    4    8 f  281.286   1.7694  791.054   9.9510  781.594   13.866  801.101   14.289  279.553   2.4800  283.019   2.5244 -3.466461 3.538845 
1 1 1   12    4    9 o  242.106   1.5365  586.207   7.4398  586.739   10.522  585.675   10.521  242.216   2.1721  241.996   2.1737 0.2197113 3.072944 
1 1 1   12    4   10 f  561.873   2.9385  3157.99   33.021  3165.77   46.778  3150.27   46.619  562.562   4.1576  561.183   4.1537 1.378479 5.876940 
1 1 1   12    4   11 o  564.333   2.9606  3185.48   33.271  3188.04   49.404  3183.34   45.008  564.533   4.3757  564.133   3.9891 0.4003906 5.921120 
1 1 1   12    4   12 o  335.428   1.7989  1125.18   12.068  1133.61   17.154  1116.91   16.980  336.673   2.5475  334.184   2.5405 2.489532 3.597796 
1 1 1   12    4   13 o  506.745   2.5514  2568.41   25.858  2577.69   36.670  2559.23   36.468  507.655   3.6117  505.835   3.6047 1.819946 5.102769 
1 1 1   12    4   14 o  440.102   2.2488  1936.99   19.792  1924.04   27.742  1950.43   28.245  438.603   3.1625  441.600   3.1981 -2.996399 4.497663 
1 1 1   12    4   15 o  502.728   2.6567  2529.37   26.616  2545.46   36.208  2510.45   39.259  504.473   3.5887  500.982   3.9182 3.490845 5.313326 
1 1 1   12    4   16 o  433.023   2.3208  1875.43   20.023  1875.38   29.641  1875.46   27.154  433.014   3.4227  433.031   3.1354 -0.1654053E-01 4.641688 
1 1 1   12    4   17 o  621.891   3.0821  3868.73   38.334  3878.62   54.313  3858.91   54.113  622.683   4.3612  621.099   4.3562 1.583923 6.164194 
1 1 1   12    4   18 o  195.836   1.9019  382.983   7.4342  374.828   10.152  392.412   10.916  193.592   2.6221  198.080   2.7555 -4.487549 3.803726 
1 1 1   12    4   19 o  439.273   2.3349  1930.06   20.513  1933.18   28.934  1926.89   29.086  439.632   3.2907  438.915   3.3134 0.7165222 4.669785 
1 1 1   12    4   20 o  339.496   2.0381  1155.45   13.706  1172.83   18.242  1132.92   20.769  342.439   2.6636  336.552   3.0856 5.886200 4.076202 
1 1 1   12    4   21 f  496.593   2.6652  2467.33   26.443  2476.61   36.604  2457.20   38.241  497.574   3.6782  495.612   3.8579 1.961731 5.330380 
1 1 1   12    4   22 o  328.853   1.8182  1081.63   11.958  1081.93   16.837  1081.33   16.986  328.900   2.5597  328.807   2.5830 0.9234619E-01 3.636449 
1 1 1   12    4   23 o   87.123   1.5531   75.998   2.7031   79.186   3.7936   72.710   3.8527   88.981   2.1317   85.264   2.2593 3.716721 3.106206 
1 1 1   12    4   24 o  140.629   1.6109  197.983   4.4927  196.316   6.7944  199.278   5.9888  140.102   2.4248  141.157   2.1213 -1.055756 3.221745 
1 1 1   12    4   25 o  548.609   2.9130  3011.57   31.940  3001.16   45.982  3021.27   44.400  547.687   4.1979  549.530   4.0398 -1.842957 5.825974 
1 1 1   12    4   26 o  177.627   2.1530  318.511   6.9424  308.656   12.784  322.632   8.2676  175.649   3.6392  179.604   2.3016 -3.955261 4.305915 
1 1 1   12    4   27 o  238.253   1.4447  567.515   6.8804  561.371   9.5562  574.127   9.9143  236.915   2.0168  239.591   2.0690 -2.675613 2.889341 
1 1 1   12    4   28 o  445.278   2.3381  1983.55   20.821  1994.62   29.564  1972.66   29.329  446.510   3.3106  444.046   3.3024 2.463684 4.676134 
1 1 1   12    4   29 o  236.688   1.4477  560.477   6.8438  563.365   9.4515  557.293   9.9228  237.331   1.9912  236.046   2.1019 1.284973 2.895302 
1 1 1   12    4   30 o  229.934   1.5268  528.718   6.8764  528.282   8.8681  529.373   10.890  229.821   1.9294  230.046   2.3668 -0.2254944 3.053574 
1 1 1   12    4   31 f  213.367   1.3538  454.493   5.7527  464.532   8.5784  446.289   7.7549  215.502   1.9903  211.233   1.8356 4.269684 2.707561 
1 1 1   12    4   32 o  200.231   1.2348  401.103   4.9433  404.929   6.9286  397.137   7.0548  201.204   1.7218  199.257   1.7703 1.946671 2.469500 
1 1 1   12    4   33 o  144.159   1.1526  207.893   3.3229  210.377   4.6847  205.379   4.7140  145.025   1.6151  143.292   1.6449 1.733490 2.305277 
1 1 1   12    4   34 o  200.588   1.3054  402.804   5.2140  405.811   7.0644  399.206   7.7277  201.415   1.7537  199.762   1.9342 1.652878 2.610876 
1 1 1   12    4   35 o  248.708   1.7184  618.989   8.5096  618.763   11.503  619.262   12.647  248.667   2.3129  248.750   2.5422 -0.8312988E-01 3.436885 
1 1 1   12    4   36 o  135.775   1.2276  184.334   3.3251  183.101   4.5347  185.768   4.8901  135.287   1.6760  136.264   1.7943 -0.9773407 2.455297 
1 1 1   12    4   37 o   50.492   1.6752   25.377   1.6863   23.797   2.2763   27.300   2.5103   48.760   2.3342   52.224   2.4034 -3.464314 3.350337 
1 1 1   12    4   38 o  107.745   1.1518  116.111   2.4815  113.882   3.4704  118.442   3.5498  106.688   1.6264  108.802   1.6313 -2.114662 2.303570 
1 1 1   12    4   39 o   85.146   1.0999   72.131   1.8598   69.294   2.4673   75.864   2.8304   83.221   1.4824   87.072   1.6253 -3.851135 2.199788 
1 1 1   12    4   40 o  102.094   1.0346  104.447   2.1088  107.519   2.9246  101.120   3.0436  103.662   1.4107  100.526   1.5139 3.136047 2.069227 
1 1 1   12    4   41 o  128.490   0.9977  165.109   2.5598  163.659   3.5160  166.744   3.7339  127.892   1.3746  129.087   1.4463 -1.195496 1.995308 
1 1 1   12    4   42 o  128.318   0.9756  164.649   2.5014  162.248   3.4529  167.301   3.6288  127.336   1.3558  129.301   1.4032 -1.964775 1.951222 
1 1 1   12    4   43 f  106.234   0.9489  112.900   2.0148  111.914   2.7937  113.970   2.9086  105.752   1.3209  106.716   1.3628 -0.9647598 1.897862 
1 1 1   12    4   44 o  103.323   0.9507  106.854   1.9639  106.438   2.8131  107.249   2.7429  103.126   1.3639  103.520   1.3248 -0.3941498 1.901408 
1 1 1   12    4   45 o   98.842   1.0178   97.758   2.0104   98.793   2.9077   96.809   2.7827   99.341   1.4635   98.342   1.4148 0.9991226 2.035550 
1 1 1   12    4   46 o  155.996   1.1339  243.610   3.5366  240.113   4.9246  247.335   5.0820  154.842   1.5902  157.149   1.6169 -2.307495 2.267864 
1 1 1   12    4   47 o   84.342   0.8750   71.383   1.4693   73.276   2.0010   69.168   2.1644   85.563   1.1693   83.121   1.3020 2.441986 1.749957 
1 1 1   12    4   48 o   59.516   0.8864   35.497   1.0476   35.754   1.4032   35.174   1.5747   59.764   1.1739   59.269   1.3284 0.4952354 1.772826 
1 1 1   12    4   49 o   37.858   1.1955   14.264   0.9018   13.144   1.2135   15.646   1.3476   36.210   1.6757   39.506   1.7056 -3.295284 2.391033 
1 1 1   12    4   50 o   50.959   0.9814   26.018   1.0002   26.295   1.4192   25.744   1.4098   51.229   1.3851   50.689   1.3907 0.5398331 1.962765 
1 1 1   12    4   51 o   43.661   0.9704   19.081   0.8447   18.825   1.1464   19.385   1.2495   43.344   1.3225   43.977   1.4206 -0.6326523 1.940883 
1 1 1   12    4   52 o   28.289   1.2366   8.0123   0.6971   7.0918   0.9603   9.0374   1.0134   26.573   1.8069   30.006   1.6887 -3.432529 2.473186 
1 1 1   12    4   53 o   27.304   1.0624   7.4538   0.5777   7.1935   0.7765   7.7764   0.8645   26.775   1.4501   27.832   1.5530 -1.056705 2.124760 
1 1 1   12    4   54 o   32.297   0.8727   10.477   0.5620   10.704   0.7701   10.219   0.8219   32.676   1.1784   31.919   1.2874 0.7570400 1.745305 
1 1 1   12    4   55 o   37.186   0.7457   13.885   0.5524   14.124   0.7522   13.604   0.8138   37.539   1.0019   36.832   1.1048 0.7070198 1.491461 
1 1 1   12    4   56 o   69.573   0.5789   48.505   0.8048   48.726   1.1166   48.266   1.1611   69.741   0.8005   69.405   0.8365 0.3356628 1.157813 
1 1 1   12    4   57 o   21.657   1.0824   4.7209   0.4671   4.7864   0.6926   4.6662   0.6327   21.789   1.5893   21.526   1.4697 0.2626133 2.164701 
1 1 1   12    4   58 o   8.1496   1.9106   0.6568   0.3631   0.6853   0.5045   0.6262   0.5229   8.2554   2.6776   8.0438   2.7261 0.2116671 3.821165 
1 1 1   12    4   59 o   28.797   0.6606   8.3786   0.3748   8.6308   0.4936   8.0352   0.5758   29.324   0.8416   28.270   1.0185 1.054117 1.321204 
1 1 1   12    4   60 o   16.665   0.9028   2.8113   0.3002   2.8747   0.4134   2.7406   0.4365   16.871   1.2253   16.459   1.3261 0.4118557 1.805530 
1 1 1   12    4   61 o   23.613   0.6092   5.6012   0.2875   5.4033   0.3970   5.8194   0.4169   23.176   0.8565   24.050   0.8666 -0.8741951 1.218484 
1 1 1   12    4   62 o   20.896   0.5948   4.3937   0.2485   4.2873   0.3452   4.5081   0.3579   20.635   0.8364   21.158   0.8459 -0.5230961 1.189569 
1 1 1   12    4   63 o   5.4636   1.4444   0.2437   0.2158   0.1508   0.3102   0.3308   0.3003   5.0557   2.0244   5.8715   2.0608 -0.8157859 2.888766 
1 1 1   12    4   64 o   4.7756   1.3344   0.1508   0.1865   0.1168   0.2984   0.1726   0.2389   4.8181   1.9629   4.7332   1.8081 0.8493423E-01 2.668721 
1 1 1   12    4   65 o   22.374   0.4136   5.0662   0.1762   4.9465   0.2970   5.1313   0.2189   22.146   0.6706   22.602   0.4843 -0.4556332 0.8272292 
1 1 1   12    4   66 f   3.4952   1.0881  -0.0471   0.1508  -0.1600   0.2329   0.0343   0.1978   3.2833   1.5152   3.7072   1.5620 -0.4238615 2.176149 
1 1 1   12    4   67 o   13.148   0.5305   1.7335   0.1375   1.9119   0.2170   1.6137   0.1778   13.691   0.7925   12.604   0.7055 1.087411 1.060975 
1 1 1   12    4   68 o   9.3185   0.6678   0.8738   0.1207   1.0029   0.2015   0.8017   0.1507   9.8106   1.0271   8.8264   0.8537 0.9841757 1.335543 
1 1 1   12    4   69 o   5.8012   1.0155   0.3703   0.1136   0.4426   0.1912   0.3310   0.1412   6.1784   1.5491   5.4239   1.3133 0.7544384 2.030918 
1 1 1   12    4   70 f   8.7540   0.5930   0.7727   0.0995   0.8922   0.1711   0.7115   0.1224   9.2085   0.9289   8.2996   0.7374 0.9089212 1.186045 
1 1 1   12    4   71 o   9.4404   0.5021   0.9521   0.0897   0.8253   0.1472   1.0271   0.1132   8.8629   0.8302   10.018   0.5648 -1.155130 1.004109 
1 1 1   12    4   72 o   14.322   0.2612   2.1042   0.0555   2.0400   0.1351   2.1172   0.0609   14.125   0.4784   14.519   0.2098 -0.3942003 0.5223811 
1 1 1   12    4   73 o   4.0373   0.9083   0.1821   0.0808   0.2867   0.1378   0.1272   0.0998   4.7265   1.3755   3.3480   1.1866 1.378552 1.816558 
1 1 1   12    4   74 o   3.3308   0.8846   0.1195   0.0818   0.0747   0.1245   0.1535   0.1085   3.0615   1.2610   3.6001   1.2410 -0.5386705 1.769274 
1 1 1   12    4   75 o   6.6220   0.4847   0.4592   0.0622   0.4847   0.1023   0.4443   0.0783   6.7235   0.7611   6.5204   0.6003 0.2030916 0.9693596 
1 1 1   12    4   76 o   5.5930   0.5222   0.3286   0.0575   0.3651   0.0914   0.3047   0.0739   5.8229   0.7848   5.3630   0.6891 0.4598427 1.044370 
1 1 1   12    4   77 o   2.4109   0.7363   0.0125   0.0634   0.0320   0.1017   0.0001   0.0811   2.6192   1.1124   2.2027   0.9649 0.4165094 1.472589 
1 1 1   12    4   78 o   2.5421   0.7363   0.0445   0.0575   0.0274   0.1018   0.0525   0.0697   2.5921   1.1074   2.4920   0.9707 0.1001532 1.472667 
1 1 1   12    4   79 o   2.6957   0.7353   0.0658   0.0558   0.0694   0.0852   0.0631   0.0738   2.7649   1.0740   2.6265   1.0047 0.1383312 1.470683 
1 1 1   12    4   80 o   2.1966   0.6619   0.0112   0.0510   0.0341   0.0771  -0.0065   0.0679   2.4030   0.9915   1.9902   0.8773 0.4128348 1.323877 
1 1 1   12    5    0 o  1042.75   5.0934 10880.74  150.206 10880.74  150.206 10880.74  150.206  1042.75   7.2031  1042.75   7.2031 0.000000 0.000000 
1 1 1   12    5    1 o  615.474   3.0714  3789.48   37.807  3801.93   53.695  3777.25   53.241  616.476   4.3550  614.473   4.3323 2.002869 6.142853 
1 1 1   12    5    2 o  521.169   2.7509  2716.00   28.666  2677.32   39.960  2757.02   41.145  517.349   3.8620  524.990   3.9186 -7.641479 5.501869 
1 1 1   12    5    3 o  586.598   2.9346  3441.73   34.424  3414.79   48.240  3469.67   49.140  584.261   4.1283  588.935   4.1719 -4.673950 5.869204 
1 1 1   12    5    4 o  329.638   2.1849  1087.36   14.190  1083.62   22.036  1090.01   18.547  329.148   3.3474  330.127   2.8090 -0.9794617 4.369825 
1 1 1   12    5    5 o  216.026   1.9647  467.093   8.4822  453.742   12.116  479.926   11.879  212.995   2.8443  219.057   2.7113 -6.061005 3.929493 
1 1 1   12    5    6 o  155.289   1.3835  241.001   4.2953  249.077   6.1644  233.378   5.9884  157.816   1.9530  152.762   1.9601 5.054504 2.766987 
1 1 1   12    5    7 o  241.847   2.0515  583.369   9.8816  602.010   14.757  568.215   13.305  245.339   3.0074  238.356   2.7910 6.982895 4.102975 
1 1 1   12    5    8 o  327.990   2.3581  1075.62   15.295  1073.51   20.166  1078.47   23.468  327.617   3.0777  328.363   3.5735 -0.7458496 4.716156 
1 1 1   12    5    9 o  414.212   2.2416  1715.46   18.564  1695.04   25.875  1737.12   26.650  411.674   3.1426  416.751   3.1974 -5.076599 4.483226 
1 1 1   12    5   10 o  558.869   2.9256  3123.79   32.696  3098.57   45.800  3150.00   46.691  556.569   4.1145  561.168   4.1602 -4.598755 5.851165 
1 1 1   12    5   11 o  238.792   1.7768  570.064   8.3645  571.512   12.979  569.035   10.939  239.049   2.7147  238.534   2.2930 0.5145416 3.553551 
1 1 1   12    5   12 o  227.066   2.1818  516.960   9.7893  524.312   12.932  507.094   14.981  228.964   2.8240  225.167   3.3267 3.796371 4.363698 
1 1 1   12    5   13 o  756.758   3.8946  5729.04   58.939  5770.89   84.032  5688.52   82.690  759.476   5.5322  754.040   5.4832 5.435852 7.789119 
1 1 1   12    5   14 o  501.610   2.6549  2516.93   26.530  2519.19   35.966  2514.23   39.291  501.863   3.5833  501.358   3.9185 0.5049744 5.309855 
1 1 1   12    5   15 o  246.309   1.5601  606.688   7.6850  595.968   10.822  617.596   10.915  244.114   2.2165  248.505   2.1962 -4.390182 3.120290 
1 1 1   12    5   16 o  142.907   1.4386  203.954   4.0290  205.654   6.3819  202.829   5.1951  143.400   2.2252  142.414   1.8239 0.9862366 2.877221 
1 1 1   12    5   17 o  229.074   1.3976  524.641   6.4020  532.600   9.1570  517.031   8.9539  230.773   1.9840  227.375   1.9690 3.397903 2.795184 
1 1 1   12    5   18 o  186.283   1.5281  347.005   5.6912  348.686   8.1648  345.415   7.9372  186.722   2.1863  185.844   2.1355 0.8775177 3.056182 
1 1 1   12    5   19 o  225.236   1.7567  506.754   7.6979  504.684   9.7995  510.089   12.440  224.639   2.1812  225.832   2.7543 -1.192459 3.513333 
1 1 1   12    5   20 o  519.199   2.8127  2696.74   28.885  2696.76   38.125  2696.72   44.257  519.216   3.6714  519.181   4.2622 0.3491211E-01 5.625468 
1 1 1   12    5   21 o  356.612   1.8711  1271.85   13.344  1283.24   18.982  1260.72   18.764  358.191   2.6497  355.033   2.6425 3.157501 3.742170 
1 1 1   12    5   22 o  422.635   2.1564  1786.15   18.222  1767.23   25.409  1806.18   26.146  420.332   3.0225  424.937   3.0764 -4.604736 4.312736 
1 1 1   12    5   23 o  187.098   1.5310  350.205   5.7265  346.135   8.1920  354.095   8.0083  186.035   2.2017  188.162   2.1280 -2.127823 3.062042 
1 1 1   12    5   24 o  291.918   1.6332  852.550   9.5292  860.362   13.283  844.266   13.679  293.297   2.2644  290.539   2.3540 2.758301 3.266323 
1 1 1   12    5   25 o  375.123   1.9812  1407.53   14.853  1407.52   21.416  1407.54   20.617  375.120   2.8546  375.126   2.7480 -0.5828857E-02 3.962300 
1 1 1   12    5   26 o  290.245   1.6141  842.153   9.3561  850.226   13.634  834.966   12.863  291.558   2.3381  288.932   2.2260 2.625793 3.228228 
1 1 1   12    5   27 o  240.520   1.4899  577.826   7.1541  590.888   10.486  566.449   9.7854  243.059   2.1570  237.981   2.0559 5.077469 2.979859 
1 1 1   12    5   28 o  205.142   1.3617  421.336   5.5734  427.678   7.6557  414.186   8.1297  206.787   1.8511  203.496   1.9975 3.290604 2.723338 
1 1 1   12    5   29 o  304.745   1.6114  928.753   9.8196  919.689   13.725  938.257   14.055  303.222   2.2632  306.267   2.2945 -3.044617 3.222870 
1 1 1   12    5   30 o  256.403   1.5823  658.402   8.0559  664.226   10.792  651.074   12.106  257.690   2.0940  255.116   2.3727 2.574005 3.164575 
1 1 1   12    5   31 o  201.959   1.5052  408.012   6.0794  409.441   8.6367  406.608   8.5591  202.310   2.1345  201.609   2.1227 0.7006989 3.010321 
1 1 1   12    5   32 o  134.064   1.2531  179.371   3.2052  178.412   3.9704  181.167   5.4308  133.557   1.4864  134.572   2.0178 -1.015350 2.506183 
1 1 1   12    5   33 o  149.397   1.0593  223.208   3.1638  232.456   4.5071  214.225   4.4422  152.448   1.4782  146.347   1.5177 6.101166 2.118634 
1 1 1   12    5   34 o  284.474   1.5455  809.694   8.7926  807.814   12.349  811.627   12.522  284.141   2.1731  284.808   2.1983 -0.6678467 3.091075 
1 1 1   12    5   35 o  129.869   0.9656  168.477   2.4987  166.152   3.3806  171.276   3.7096  128.884   1.3115  130.854   1.4174 -1.969864 1.931116 
1 1 1   12    5   36 o   54.951   1.5146   30.236   1.6618   30.537   2.2917   29.902   2.4134   55.241   2.0742   54.661   2.2076 0.5794220 3.029169 
1 1 1   12    5   37 o  128.215   1.1063  164.361   2.8329  166.408   4.1274  162.537   3.8954  128.968   1.6002  127.462   1.5281 1.505989 2.212589 
1 1 1   12    5   38 o  313.059   1.7503  981.433   10.959  984.432   15.525  978.454   15.471  313.535   2.4758  312.582   2.4746 0.9532776 3.500506 
1 1 1   12    5   39 o  110.158   1.1615  121.418   2.5588  123.927   3.6410  118.970   3.5967  111.282   1.6359  109.033   1.6494 2.249031 2.323070 
1 1 1   12    5   40 o   94.566   1.0708   89.573   2.0102   88.790   3.0260   90.191   2.6894   94.192   1.6063   94.941   1.4163 -0.7486343 2.141560 
1 1 1   12    5   41 o  185.595   1.2491  344.449   4.6318  352.335   6.7345  337.370   6.3804  187.605   1.7949  183.584   1.7377 4.021225 2.498249 
1 1 1   12    5   42 o  128.679   0.9925  165.603   2.5525  168.391   3.6912  163.048   3.5334  129.715   1.4228  127.643   1.3841 2.071960 1.984979 
1 1 1   12    5   43 o   69.933   0.9365   48.923   1.3092   49.560   1.8859   48.332   1.8188   70.371   1.3400   69.495   1.3086 0.8760147 1.872942 
1 1 1   12    5   44 o  170.860   1.1836  292.458   4.0421  297.087   5.6469  287.594   5.7885  172.252   1.6391  169.468   1.7078 2.783646 2.367166 
1 1 1   12    5   45 o   70.493   0.8786   49.672   1.2368   48.656   1.6958   50.827   1.8078   69.725   1.2161   71.262   1.2684 -1.536324 1.757175 
1 1 1   12    5   46 o   59.875   0.9357   35.888   1.1204   35.293   1.5803   36.490   1.5888   59.376   1.3307   60.374   1.3158 -0.9985085 1.871412 
1 1 1   12    5   47 o   22.946   1.8065   5.3144   0.8250   5.7605   1.1479   4.8379   1.1864   23.953   2.3962   21.939   2.7039 2.013861 3.612903 
1 1 1   12    5   48 o   56.544   0.8604   31.992   0.9717   31.670   1.3360   32.354   1.4157   56.244   1.1877   56.845   1.2453 -0.6013336 1.720818 
1 1 1   12    5   49 o   79.237   0.7082   62.807   1.1193   62.347   1.5259   63.343   1.6470   78.925   0.9667   79.548   1.0352 -0.6227493 1.416380 
1 1 1   12    5   50 o   22.693   1.3371   5.1738   0.6035   5.2111   0.8140   5.1284   0.8995   22.788   1.7860   22.597   1.9902 0.1909332 2.674124 
1 1 1   12    5   51 o   75.821   0.6391   57.552   0.9675   57.659   1.3309   57.432   1.4089   75.898   0.8768   75.744   0.9300 0.1542435 1.278140 
1 1 1   12    5   52 o   33.013   0.8644   10.916   0.5673   10.857   0.7608   10.989   0.8515   32.918   1.1556   33.109   1.2859 -0.1916122 1.728840 
1 1 1   12    5   53 o   73.988   0.5917   54.783   0.8740   54.400   1.1981   55.219   1.2776   73.714   0.8127   74.262   0.8602 -0.5477524 1.183400 
1 1 1   12    5   54 o   41.752   0.6402   17.444   0.5309   17.317   0.7095   17.606   0.8004   41.583   0.8531   41.920   0.9547 -0.3371582 1.280315 
1 1 1   12    5   55 o   31.909   0.7113   10.236   0.4481   10.384   0.5908   10.034   0.6876   32.189   0.9177   31.629   1.0870 0.5603886 1.422576 
1 1 1   12    5   56 o   41.308   0.6765   16.984   0.5450   17.673   0.8815   16.557   0.6934   41.970   1.0502   40.646   0.8530 1.323830 1.352956 
1 1 1   12    5   57 o   33.432   0.5798   11.094   0.3801   10.673   0.4871   11.749   0.6076   32.636   0.7463   34.228   0.8876 -1.591663 1.159670 
1 1 1   12    5   58 o   21.741   0.7470   4.7373   0.3185   4.6780   0.4107   4.8268   0.5045   21.582   0.9516   21.900   1.1518 -0.3184662 1.494043 
1 1 1   12    5   59 o   33.570   0.6313   11.364   0.3560   11.400   0.4058   11.242   0.7418   33.729   0.6016   33.410   1.1101 0.3190575 1.262599 
1 1 1   12    5   60 o   9.2424   1.3581   0.9299   0.2416   1.0665   0.3130   0.7284   0.3801   10.240   1.5285   8.2449   2.2452 1.994967 2.716105 
1 1 1   12    5   61 o   15.312   0.7493   2.4158   0.2215   2.5796   0.2847   2.1645   0.3526   16.005   0.8894   14.619   1.2061 1.386419 1.498543 
1 1 1   12    5   62 o   5.3775   1.3973   0.2499   0.1967   0.2738   0.2565   0.2157   0.3064   5.4133   1.9039   5.3417   2.0457 0.7159948E-01 2.794649 
1 1 1   12    5   63 o   16.248   0.5368   2.6958   0.1668   2.7867   0.2094   2.5382   0.2757   16.648   0.6290   15.849   0.8699 0.7990351 1.073537 
1 1 1   12    5   64 o   15.629   0.5329   2.5011   0.1590   2.5914   0.1994   2.3433   0.2635   16.046   0.6212   15.212   0.8659 0.8336420 1.065725 
1 1 1   12    5   65 o   24.333   0.2969   5.9423   0.1445   5.9730   0.2051   5.9121   0.2036   24.396   0.4204   24.271   0.4193 0.1243629 0.5938073 
1 1 1   12    5   66 o   4.8568   1.1176   0.2481   0.1248   0.2712   0.1746   0.2241   0.1784   5.0252   1.5686   4.6885   1.5923 0.3366947 2.235151 
1 1 1   12    5   67 o   10.133   0.5258   1.0667   0.1044   1.2411   0.1429   0.8673   0.1528   11.061   0.6459   9.2045   0.8299 1.856895 1.051607 
1 1 1   12    5   68 o   3.9192   1.0052   0.1463   0.1019   0.1239   0.1401   0.1714   0.1483   3.7253   1.3949   4.1131   1.4478 -0.3877857 2.010429 
1 1 1   12    5   69 o   4.3128   0.9909   0.2021   0.0951   0.1960   0.1184   0.2133   0.1597   4.2066   1.2872   4.4191   1.5067 -0.2125635 1.981712 
1 1 1   12    5   70 o   4.7612   0.9887   0.2792   0.1102   0.1024   0.1886   0.3707   0.1357   3.7938   1.5555   5.7287   1.2208 -1.934892 1.977343 
1 1 1   12    5   71 o   11.843   0.5282   1.4033   0.0925   1.5647   0.2323   1.3728   0.1009   12.059   0.9631   11.627   0.4338 0.4318981 1.056330 
1 1 1   12    5   72 o   3.0704   0.9131   0.0479   0.0929   0.1130   0.1524   0.0095   0.1171   3.4854   1.4092   2.6553   1.1615 0.8301246 1.826197 
1 1 1   12    5   73 o   5.4788   0.7587   0.3489   0.0762   0.3436   0.1337   0.3514   0.0926   5.2595   1.2814   5.6981   0.8129 -0.4386396 1.517495 
1 1 1   12    5   74 o   3.3697   0.8639   0.1194   0.0725   0.1674   0.1227   0.0937   0.0899   3.7304   1.3165   3.0090   1.1190 0.7213821 1.727779 
1 1 1   12    5   75 o   2.9406   0.7642   0.0881   0.0612   0.0440   0.0939   0.1205   0.0806   2.6343   1.0910   3.2469   1.0704 -0.6125231 1.528374 
1 1 1   12    5   76 o   5.7209   0.4747   0.3463   0.0541   0.3105   0.0762   0.3825   0.0767   5.4071   0.7050   6.0347   0.6359 -0.6276073 0.9494082 
1 1 1   12    5   77 o   2.4818   0.6912  -0.0387   0.0558   0.1485   0.1005  -0.1223   0.0672   3.5478   1.1952   1.4158   0.6948 2.131985 1.382458 
1 1 1   12    5   78 o   2.4217   0.7320   0.0173   0.0625   0.0413   0.0949  -0.0010   0.0831   2.6233   1.0923   2.2201   0.9747 0.4031799 1.463940 
1 1 1   12    5   79 o   2.8798   0.7274   0.0874   0.0538   0.0613   0.0811   0.1080   0.0720   2.6649   1.0454   3.0947   1.0116 -0.4297707 1.454742 
1 1 1   12    6    0 o  506.793   2.8087  2569.22   40.256  2569.22   40.256  2569.22   40.256  506.793   3.9722  506.793   3.9722 0.000000 0.000000 
1 1 1   12    6    1 o  467.329   2.5053  2184.34   23.415  2173.46   32.936  2195.46   33.293  466.152   3.5328  468.505   3.5532 -2.353027 5.010543 
1 1 1   12    6    2 o  252.041   1.7165  635.542   8.6410  639.931   11.939  630.712   12.523  252.956   2.3598  251.126   2.4933 1.830124 3.432976 
1 1 1   12    6    3 o  465.154   2.3811  2164.01   22.151  2154.52   31.158  2173.72   31.496  464.122   3.3567  466.185   3.3781 -2.062439 4.762219 
1 1 1   12    6    4 o  452.495   2.8571  2048.09   25.856  2047.48   36.472  2048.72   36.661  452.428   4.0307  452.563   4.0503 -0.1357117 5.714139 
1 1 1   12    6    5 o  146.135   1.4479  213.753   4.2226  216.521   5.8031  210.640   6.1557  147.142   1.9719  145.129   2.1208 2.012833 2.895895 
1 1 1   12    6    6 o   20.520   4.9486   3.6651   2.5316   5.4710   3.5374   1.7691   3.6245   23.301   7.0172   17.739   6.9794 5.561670 9.897113 
1 1 1   12    6    7 o  688.673   3.4076  4744.35   46.933  4764.40   66.686  4724.68   66.065  690.114   4.8316  687.232   4.8066 2.881775 6.815209 
1 1 1   12    6    8 o  702.347   3.7185  4935.44   52.182  4942.13   72.245  4928.15   75.453  702.852   5.1394  701.843   5.3754 1.009338 7.436936 
1 1 1   12    6    9 o  598.267   3.1177  3580.31   37.304  3571.61   52.604  3589.10   52.910  597.536   4.4017  598.997   4.4165 -1.460327 6.235468 
1 1 1   12    6   10 o  719.887   4.3969  5179.33   62.671  5229.47   95.862  5141.91   82.821  722.895   6.6305  716.878   5.7765 6.016235 8.793810 
1 1 1   12    6   11 o  381.133   2.1414  1450.95   16.279  1428.22   22.147  1477.68   24.010  377.891   2.9304  384.375   3.1233 -6.483734 4.282755 
1 1 1   12    6   12 o  501.824   2.5979  2518.65   26.044  2514.83   35.970  2522.85   37.759  501.428   3.5868  502.221   3.7592 -0.7929382 5.195815 
1 1 1   12    6   13 o  226.378   1.6524  512.570   7.4803  508.773   10.642  516.278   10.517  225.549   2.3591  227.207   2.3144 -1.657944 3.304793 
1 1 1   12    6   14 o  380.261   2.2541  1446.88   17.125  1461.18   23.751  1431.39   24.715  382.221   3.1070  378.301   3.2666 3.920380 4.508265 
1 1 1   12    6   15 o  291.888   1.8063  852.565   10.501  846.790   15.547  857.410   14.241  290.977   2.6715  292.799   2.4318 -1.822357 3.612604 
1 1 1   12    6   16 o  504.697   2.5981  2548.19   26.207  2540.01   37.742  2555.80   36.418  503.912   3.7449  505.481   3.6023 -1.569031 5.196285 
1 1 1   12    6   17 o  376.461   2.0623  1417.46   15.527  1412.55   21.871  1422.46   22.048  375.803   2.9099  377.119   2.9233 -1.315247 4.124681 
1 1 1   12    6   18 f  228.546   1.4725  522.381   6.7300  522.034   9.4585  522.737   9.5779  228.469   2.0700  228.622   2.0947 -0.1534576 2.944924 
1 1 1   12    6   19 o  246.337   1.5516  607.089   7.6419  619.378   10.751  594.538   10.865  248.858   2.1600  243.816   2.2280 5.042099 3.103209 
1 1 1   12    6   20 o  314.608   2.1697  990.388   13.599  994.201   18.456  985.859   20.115  315.274   2.9270  313.941   3.2036 1.332550 4.339365 
1 1 1   12    6   21 o  367.406   1.9208  1350.15   14.114  1350.75   19.929  1349.54   19.993  367.489   2.7115  367.324   2.7214 0.1647339 3.841671 
1 1 1   12    6   22 o  112.935   1.4457  127.402   3.2508  129.171   4.8472  125.957   4.3824  113.646   2.1326  112.224   1.9525 1.421700 2.891430 
1 1 1   12    6   23 o  406.241   2.2772  1650.84   18.501  1652.50   26.062  1649.16   26.268  406.446   3.2061  406.035   3.2347 0.4111023 4.554360 
1 1 1   12    6   24 o  386.860   1.9949  1497.00   15.435  1496.91   21.791  1497.09   21.865  386.849   2.8164  386.872   2.8259 -0.2249146E-01 3.989744 
1 1 1   12    6   25 o   23.291   4.4711   5.5233   2.1763   3.9886   3.0040   7.2183   3.1571   20.257   6.5299   26.324   6.1092 -6.067459 8.942183 
1 1 1   12    6   26 o  354.087   1.9228  1254.52   13.575  1249.63   19.979  1258.71   18.502  353.442   2.8263  354.733   2.6079 -1.291016 3.845676 
1 1 1   12    6   27 o  113.508   1.2458  128.843   2.8275  129.609   4.0478  128.114   3.9514  113.837   1.7779  113.179   1.7456 0.6581421 2.491613 
1 1 1   12    6   28 o  242.431   1.3804  587.759   6.6926  594.776   9.5420  580.964   9.3894  243.855   1.9565  241.008   1.9480 2.847824 2.760869 
1 1 1   12    6   29 o  230.197   1.3835  529.818   6.3652  524.494   8.8208  535.604   9.1943  228.991   1.9260  231.402   1.9866 -2.410919 2.767003 
1 1 1   12    6   30 o   42.058   2.1565   17.713   1.7765   17.757   2.2928   17.647   2.8101   42.127   2.7213   41.990   3.3461 0.1370277 4.313023 
1 1 1   12    6   31 o  102.595   1.4537  104.977   2.8568  104.191   3.5539  106.413   4.8026  102.059   1.7411  103.130   2.3284 -1.070747 2.907389 
1 1 1   12    6   32 o  174.426   1.2403  304.330   4.3130  304.183   5.8704  304.502   6.3578  174.383   1.6832  174.470   1.8220 -0.8702087E-01 2.480510 
1 1 1   12    6   33 o  418.312   2.1791  1751.56   18.228  1739.47   25.510  1764.18   26.055  416.840   3.0599  419.785   3.1034 -2.944519 4.358226 
1 1 1   12    6   34 o  153.813   1.0252  236.709   3.1502  237.809   4.3565  235.503   4.5607  154.189   1.4127  153.437   1.4862 0.7519684 2.050480 
1 1 1   12    6   35 o  247.989   1.3655  615.305   6.7723  621.125   9.6309  609.612   9.5249  249.149   1.9328  246.829   1.9294 2.319763 2.730989 
1 1 1   12    6   36 o   98.906   0.9201   97.684   1.8137   99.808   2.6922   95.920   2.4543   99.887   1.3476   97.925   1.2531 1.962402 1.840239 
1 1 1   12    6   37 o  107.509   0.8740  115.444   1.8702  113.886   2.5157  117.368   2.7961  106.701   1.1789  108.316   1.2907 -1.615273 1.748042 
1 1 1   12    6   38 o   33.907   1.9562   11.563   1.3167   9.8859   1.8521   13.278   1.8723   31.406   2.9487   36.407   2.5714 -5.001289 3.912366 
1 1 1   12    6   39 f  263.922   1.6691  697.625   8.8092  701.530   12.571  693.857   12.348  264.646   2.3751  263.199   2.3457 1.446075 3.338199 
1 1 1   12    6   40 o   90.093   1.2592   80.876   2.2170   79.532   2.8359   82.989   3.5551   89.144   1.5906   91.042   1.9525 -1.897919 2.518374 
1 1 1   12    6   41 o   53.074   1.2362   28.172   1.3115   29.134   1.8917   27.282   1.8199   53.945   1.7533   52.203   1.7431 1.741768 2.472380 
1 1 1   12    6   42 o   48.294   1.2472   23.356   1.2042   23.232   1.7227   23.475   1.6841   48.167   1.7882   48.421   1.7390 -0.2535858 2.494400 
1 1 1   12    6   43 f  130.626   1.0112  170.290   2.6132  167.471   3.4380  174.148   4.0214  129.358   1.3289  131.895   1.5245 -2.536331 2.022357 
1 1 1   12    6   44 o   99.384   0.8676   98.854   1.7245   97.844   2.4401   99.863   2.4376   98.876   1.2339   99.892   1.2201 -1.015953 1.735299 
1 1 1   12    6   45 o   47.743   0.9863   22.786   0.9386   22.423   1.2715   23.222   1.3914   47.327   1.3433   48.159   1.4446 -0.8315735 1.972671 
1 1 1   12    6   46 o   41.819   1.0194   17.533   0.8489   17.742   1.1518   17.285   1.2559   42.095   1.3681   41.544   1.5115 0.5509300 2.038748 
1 1 1   12    6   47 o   81.839   0.7535   66.946   1.2298   65.918   1.6706   68.161   1.8168   81.157   1.0293   82.522   1.1008 -1.364708 1.507048 
1 1 1   12    6   48 o   76.523   0.7002   58.620   1.0709   58.962   1.4900   58.255   1.5404   76.755   0.9706   76.290   1.0095 0.4641571 1.400444 
1 1 1   12    6   49 o   26.798   1.1851   7.1474   0.6327   6.5488   0.8512   7.8865   0.9458   25.554   1.6655   28.042   1.6865 -2.487614 2.370249 
1 1 1   12    6   50 o  106.098   0.7111  112.718   1.5083  113.356   2.1056  112.046   2.1616  106.408   0.9894  105.787   1.0217 0.6205139 1.422245 
1 1 1   12    6   51 o   39.990   0.7809   16.009   0.6218   15.920   0.8394   16.117   0.9256   39.870   1.0526   40.110   1.1539 -0.2397728 1.561857 
1 1 1   12    6   52 o   51.933   0.6648   26.993   0.6901   26.530   0.9578   27.492   0.9952   51.471   0.9304   52.394   0.9497 -0.9236832 1.329507 
1 1 1   12    6   53 o   9.2527   2.1762   0.8222   0.4835   1.0655   0.6449   0.5100   0.7305   10.152   2.9821   8.3536   3.1704 1.798042 4.352459 
1 1 1   12    6   54 o   55.024   0.5972   30.290   0.6551   29.883   0.8887   30.775   0.9695   54.624   0.8135   55.425   0.8746 -0.8019485 1.194457 
1 1 1   12    6   55 o   34.112   0.7018   11.663   0.4745   11.626   0.6298   11.711   0.7215   34.055   0.9246   34.168   1.0559 -0.1123161 1.403501 
1 1 1   12    6   56 o   27.743   0.8064   7.7292   0.4473   7.7426   0.6397   7.7164   0.6257   27.766   1.1520   27.721   1.1286 0.4460526E-01 1.612703 
1 1 1   12    6   57 o   48.940   0.5173   24.036   0.5041   24.337   0.6841   23.678   0.7457   49.281   0.6940   48.599   0.7672 0.6826782 1.034552 
1 1 1   12    6   58 o   39.834   0.5288   15.972   0.4127   16.213   0.5350   15.618   0.6488   40.218   0.6651   39.450   0.8223 0.7681580 1.057588 
1 1 1   12    6   59 o   33.615   0.5759   11.407   0.3430   11.476   0.4017   11.222   0.6592   33.837   0.5936   33.393   0.9871 0.4445000 1.151819 
1 1 1   12    6   60 o   8.7867   1.4545   0.8404   0.2463   0.8898   0.3125   0.7595   0.4003   9.1745   1.7664   8.3990   2.3112 0.7754745 2.908926 
1 1 1   12    6   61 o   6.1884   1.4436   0.3837   0.2222   0.5471   0.2805   0.1086   0.3639   7.1455   1.9210   5.2312   2.1553 1.914268 2.887134 
1 1 1   12    6   62 o   20.504   0.5045   4.2533   0.1946   4.2971   0.2385   4.1661   0.3366   20.686   0.5764   20.323   0.8282 0.3629951 1.009067 
1 1 1   12    6   63 o   8.6034   1.0898   0.8369   0.1727   1.0202   0.2235   0.5655   0.2720   10.007   1.1166   7.1996   1.8718 2.807739 2.179549 
1 1 1   12    6   64 o   5.2229   1.2696   0.2309   0.1639   0.1055   0.2104   0.4246   0.2616   4.1827   1.6702   6.2631   1.9126 -2.080344 2.539167 
1 1 1   12    6   65 o   21.849   0.3455   4.8862   0.1444   5.1212   0.1822   4.4889   0.2369   22.588   0.4034   21.111   0.5611 1.477028 0.6910645 
1 1 1   12    6   66 o   14.833   0.4517   2.2340   0.1281   2.2494   0.1596   2.2061   0.2146   14.932   0.5345   14.733   0.7283 0.1996918 0.9033723 
1 1 1   12    6   67 o   12.352   0.5598   1.5173   0.1243   1.4620   0.1455   1.6668   0.2391   12.007   0.6059   12.697   0.9416 -0.6898108 1.119661 
1 1 1   12    6   68 o   3.9579   1.0602   0.1375   0.1195   0.2011   0.1560   0.0473   0.1858   4.3453   1.4890   3.5705   1.5096 0.7747524 2.120401 
1 1 1   12    6   69 o   3.6883   1.0639   0.0918   0.1251  -0.0086   0.2143   0.1436   0.1540   3.4960   1.5475   3.8805   1.4604 -0.3844497 2.127795 
1 1 1   12    6   70 o   3.4288   0.9822   0.0632   0.0959   0.1653   0.1824   0.0241   0.1128   4.0852   1.5747   2.7723   1.1744 1.312980 1.964374 
1 1 1   12    6   71 o   9.6403   0.2729   0.9613   0.0513   1.0552   0.0678   0.8352   0.0785   10.220   0.3316   9.0604   0.4334 1.159886 0.5457051 
1 1 1   12    6   72 o   2.4688   0.7874  -0.0284   0.0801   0.0221   0.1291  -0.0598   0.1020   2.7973   1.2218   2.1404   0.9935 0.6569049 1.574720 
1 1 1   12    6   73 o   2.9278   0.8431   0.0647   0.0726   0.0935   0.1319   0.0522   0.0870   3.2193   1.3072   2.6364   1.0653 0.5828955 1.686289 
1 1 1   12    6   74 o   2.1480   0.6998  -0.0401   0.0664  -0.0860   0.1205  -0.0201   0.0796   2.2363   1.0499   2.0597   0.9255 0.1765125 1.399601 
1 1 1   12    6   75 o   5.5804   0.6042   0.3922   0.0340   0.2839   0.1128   0.4030   0.0356   4.8442   1.1751   6.3166   0.2821 -1.472419 1.208462 
1 1 1   12    6   76 o   4.4359   0.5219   0.1723   0.0285   0.2736   0.0918   0.1616   0.0299   4.8871   0.9737   3.9846   0.3757 0.9024777 1.043724 
1 1 1   12    6   77 f   3.7862   0.6434   0.1684   0.0544   0.0631   0.0805   0.2567   0.0738   2.6765   1.0434   4.8959   0.7532 -2.219398 1.286843 
1 1 1   12    6   78 o   2.4690   0.7197   0.0326   0.0588  -0.0019   0.0842   0.0656   0.0822   2.2275   0.9796   2.7105   1.0548 -0.4829307 1.439495 
1 1 1   12    6   79 o   2.2153   0.6765   0.0088   0.0545   0.0057   0.0821   0.0112   0.0729   2.2504   0.9784   2.1802   0.9346 0.7018256E-01 1.353045 
1 1 1   12    7    0 o  419.153   2.1784  1757.31   25.823  1757.31   25.823  1757.31   25.823  419.153   3.0807  419.153   3.0807 0.000000 0.000000 
1 1 1   12    7    1 f  499.527   2.7170  2495.96   27.116  2493.84   39.252  2497.89   37.503  499.322   3.9306  499.732   3.7524 -0.4101257 5.434093 
1 1 1   12    7    2 o   52.976   2.6289   28.103   2.7802   27.480   4.0304   28.669   3.8403   52.415   3.8447   53.538   3.5865 -1.123386 5.257787 
1 1 1   12    7    3 o  402.955   2.1084  1622.38   16.978  1661.37   24.614  1586.99   23.449  407.569   3.0196  398.342   2.9433 9.226227 4.216723 
1 1 1   12    7    4 o  379.847   2.0982  1442.92   15.939  1453.69   22.697  1432.44   22.389  381.245   2.9767  378.449   2.9580 2.796021 4.196465 
1 1 1   12    7    5 o  636.567   3.1649  4053.21   40.290  4031.15   56.609  4075.87   57.357  634.811   4.4588  638.321   4.4928 -3.510132 6.329731 
1 1 1   12    7    6 o  549.531   2.7634  3020.08   30.367  2993.29   42.506  3048.01   43.398  547.043   3.8851  552.019   3.9308 -4.975586 5.526794 
1 1 1   12    7    7 o  304.800   1.7818  929.113   10.823  928.972   14.692  929.282   16.003  304.776   2.4103  304.824   2.6250 -0.4818726E-01 3.563698 
1 1 1   12    7    8 o  502.418   3.2419  2523.74   32.480  2542.68   47.888  2507.60   44.201  504.157   4.7493  500.680   4.4141 3.477325 6.483796 
1 1 1   12    7    9 o  532.646   2.8057  2837.59   29.887  2860.55   42.561  2815.26   41.977  534.771   3.9793  530.521   3.9562 4.249939 5.611324 
1 1 1   12    7   10 o   83.814   2.2086   70.266   3.6998   70.448   5.1429   70.071   5.3266   83.927   3.0639   83.701   3.1819 0.2258148 4.417283 
1 1 1   12    7   11 o   98.267   1.7811   96.520   3.4961   97.622   5.0854   95.531   4.8142   98.798   2.5736   97.735   2.4629 1.063423 3.562191 
1 1 1   12    7   12 o  284.945   2.1376  814.166   12.079  829.077   16.152  795.244   18.195  287.916   2.8049  281.973   3.2264 5.942444 4.275207 
1 1 1   12    7   13 o  415.979   2.4415  1730.75   20.078  1730.55   26.459  1731.03   30.827  415.957   3.1805  416.001   3.7051 -0.4364014E-01 4.883005 
1 1 1   12    7   14 o  320.963   2.1162  1027.14   13.509  1059.88   20.334  1001.27   18.074  325.524   3.1233  316.401   2.8563 9.123260 4.232381 
1 1 1   12    7   15 o  514.156   2.7076  2644.30   27.841  2631.34   39.147  2657.55   39.604  512.882   3.8164  515.429   3.8419 -2.546753 5.415249 
1 1 1   12    7   16 o  108.846   1.6174  118.635   3.5107  116.464   5.1401  120.533   4.8064  107.911   2.3816  109.781   2.1891 -1.870117 3.234861 
1 1 1   12    7   17 o  360.088   2.0508  1295.83   14.733  1282.10   20.092  1311.81   21.668  358.028   2.8059  362.147   2.9916 -4.119232 4.101528 
1 1 1   12    7   18 o  395.723   2.2670  1565.44   17.830  1558.01   23.886  1574.79   26.794  394.669   3.0261  396.777   3.3764 -2.108063 4.534029 
1 1 1   12    7   19 o  269.230   1.8477  724.167   9.8983  717.104   13.310  732.905   14.806  267.766   2.4854  270.695   2.7348 -2.929230 3.695431 
1 1 1   12    7   20 o  160.823   1.3671  258.700   4.3708  258.958   5.8701  258.378   6.5479  160.915   1.8240  160.732   2.0369 0.1822510 2.734199 
1 1 1   12    7   21 o  152.373   1.3439  232.253   4.0942  238.215   5.7823  226.259   5.7978  154.334   1.8733  150.411   1.9273 3.923309 2.687733 
1 1 1   12    7   22 o  137.734   1.5142  189.745   4.1434  189.829   5.5492  189.639   6.2290  137.770   2.0139  137.699   2.2618 0.7127380E-01 3.028482 
1 1 1   12    7   23 o  218.993   1.6058  479.198   6.9330  476.926   9.0612  482.408   10.768  218.370   2.0747  219.615   2.4515 -1.245071 3.211601 
1 1 1   12    7   24 o  496.617   2.4850  2467.27   24.680  2453.46   34.648  2481.49   35.165  495.207   3.4983  498.026   3.5304 -2.818726 4.970096 
1 1 1   12    7   25 o  216.872   1.6198  470.695   7.0211  478.756   9.8020  462.201   10.062  218.781   2.2401  214.963   2.3403 3.817932 3.239663 
1 1 1   12    7   26 o  298.449   1.7580  891.076   10.458  889.917   15.434  892.061   14.219  298.266   2.5873  298.633   2.3807 -0.3666077 3.515918 
1 1 1   12    7   27 o  201.945   1.3235  407.701   5.3443  418.454   7.6548  397.475   7.4648  204.542   1.8712  199.349   1.8723 5.193237 2.647048 
1 1 1   12    7   28 o  309.705   1.8008  959.496   11.105  960.460   16.501  958.698   15.014  309.841   2.6628  309.569   2.4250 0.2721252 3.601523 
1 1 1   12    7   29 o  253.898   1.4395  644.762   7.2941  643.396   9.9902  646.322   10.675  253.613   1.9696  254.183   2.0998 -0.5704193 2.878936 
1 1 1   12    7   30 o   40.182   2.1460   17.232   1.6115   20.602   2.0871   12.256   2.5358   45.378   2.2997   34.987   3.6239 10.39090 4.291981 
1 1 1   12    7   31 o  269.943   1.5358  728.939   8.2870  732.249   11.933  725.854   11.517  270.533   2.2054  269.353   2.1380 1.179810 3.071609 
1 1 1   12    7   32 o   95.655   1.0858   91.567   2.0755   92.713   2.8877   90.343   2.9851   96.275   1.4997   95.035   1.5705 1.239616 2.171579 
1 1 1   12    7   33 o  187.867   1.2656  353.100   4.7551  353.760   6.7114  352.435   6.7383  188.043   1.7845  187.690   1.7950 0.3528595 2.531160 
1 1 1   12    7   34 o   20.730   2.8132   4.2209   1.1301   3.2941   1.4562   5.6246   1.7921   17.770   4.1654   23.689   3.7825 -5.919014 5.626479 
1 1 1   12    7   35 o  213.625   1.2123  456.536   5.1789  452.738   7.2590  460.473   7.3908  212.721   1.7062  214.529   1.7226 -1.808273 2.424558 
1 1 1   12    7   36 o   92.981   0.9658   86.496   1.7955   86.219   2.5657   86.762   2.5136   92.835   1.3819   93.128   1.3495 -0.2927856 1.931524 
1 1 1   12    7   37 o  143.223   0.9628  205.232   2.7576  205.734   3.8775  204.719   3.9227  143.400   1.3520  143.045   1.3711 0.3551331 1.925582 
1 1 1   12    7   38 o   40.855   1.0276   16.696   0.8375   16.773   1.2309   16.630   1.1428   40.942   1.5033   40.768   1.4016 0.1735229 2.055281 
1 1 1   12    7   39 o  166.496   1.1968  277.426   3.9849  275.184   5.5868  279.748   5.6855  165.812   1.6847  167.180   1.7004 -1.367996 2.393626 
1 1 1   12    7   40 o   41.025   1.4228   16.877   1.1657   17.375   1.6203   16.343   1.6783   41.655   1.9448   40.395   2.0773 1.260021 2.845653 
1 1 1   12    7   41 o   71.698   0.9657   51.399   1.3839   50.205   1.9163   52.702   2.0007   70.828   1.3528   72.567   1.3785 -1.739029 1.931414 
1 1 1   12    7   42 o   22.498   2.1536   5.0581   0.9663   4.5907   1.3191   5.5996   1.4197   21.380   3.0848   23.615   3.0059 -2.235279 4.307135 
1 1 1   12    7   43 o   24.946   1.8358   6.2405   0.9134   6.1931   1.2439   6.2959   1.3455   24.847   2.5031   25.046   2.6862 -0.1992798 3.671671 
1 1 1   12    7   44 o  135.564   0.9324  183.963   2.5269  184.005   3.5211  183.919   3.6285  135.582   1.2985  135.546   1.3385 0.3550720E-01 1.864836 
1 1 1   12    7   45 o  104.846   0.8237  110.023   1.7250  110.022   2.3793  110.023   2.5046  104.848   1.1347  104.844   1.1945 0.3974915E-02 1.647480 
1 1 1   12    7   46 o   66.180   0.7832   43.890   1.0337   44.611   1.4167   43.070   1.5118   66.764   1.0610   65.596   1.1523 1.167656 1.566386 
1 1 1   12    7   47 o   46.320   0.8649   21.465   0.7990   21.254   1.0878   21.711   1.1775   46.075   1.1804   46.564   1.2644 -0.4883690 1.729754 
1 1 1   12    7   48 o   44.914   0.8222   20.190   0.7367   20.063   1.0054   20.337   1.0826   44.764   1.1230   45.065   1.2012 -0.3005638 1.644359 
1 1 1   12    7   49 o   92.208   0.6929   85.110   1.2766   84.990   1.7670   85.241   1.8463   92.142   0.9588   92.274   1.0004 -0.1318512 1.385717 
1 1 1   12    7   50 o  110.917   0.7523  123.217   1.6685  122.064   2.3721  124.347   2.3474  110.402   1.0743  111.433   1.0533 -1.030754 1.504509 
1 1 1   12    7   51 o   39.255   0.8019   15.475   0.6281   16.137   0.8713   14.759   0.9063   40.134   1.0854   38.376   1.1808 1.757599 1.603858 
1 1 1   12    7   52 o   62.713   0.6284   39.383   0.7875   39.379   1.0915   39.388   1.1372   62.711   0.8703   62.715   0.9067 -0.3589630E-02 1.256765 
1 1 1   12    7   53 o   12.791   1.9247   1.7449   0.4764   1.9518   0.6467   1.4994   0.7045   13.680   2.4526   11.902   2.9668 1.778288 3.849311 
1 1 1   12    7   54 o   41.906   0.6338   17.616   0.5291   17.800   0.7193   17.399   0.7810   42.149   0.8533   41.663   0.9373 0.4860611 1.267521 
1 1 1   12    7   55 o   16.364   1.3025   2.7173   0.4242   2.9672   0.5932   2.4558   0.6069   17.147   1.7298   15.581   1.9476 1.566319 2.604914 
1 1 1   12    7   56 o   20.554   0.9479   4.2587   0.3865   4.2958   0.5162   4.2113   0.5832   20.666   1.2489   20.443   1.4264 0.2225914 1.895884 
1 1 1   12    7   57 o   62.333   0.5071   38.972   0.6315   39.435   0.8754   38.471   0.9119   62.723   0.6979   61.943   0.7361 0.7796173 1.014289 
1 1 1   12    7   58 o   47.285   0.4739   22.461   0.4454   22.831   0.6000   22.007   0.6646   47.727   0.6286   46.843   0.7094 0.8839760 0.9478174 
1 1 1   12    7   59 o   26.838   0.6582   7.2608   0.3184   7.2762   0.3764   7.2221   0.5968   26.926   0.6990   26.751   1.1155 0.1748466 1.316394 
1 1 1   12    7   60 o   15.138   0.8380   2.3801   0.2405   2.5316   0.3019   2.1171   0.3979   15.847   0.9527   14.429   1.3789 1.418195 1.675948 
1 1 1   12    7   61 o   6.0412   1.4653   0.3000   0.2141   0.1517   0.2682   0.5602   0.3552   4.8304   1.8992   7.2521   2.2318 -2.421705 2.930517 
1 1 1   12    7   62 o   25.031   0.4531   6.4229   0.2202   6.8962   0.2858   5.7321   0.3453   26.207   0.5453   23.855   0.7238 2.351244 0.9062514 
1 1 1   12    7   63 o   12.060   0.7842   1.4862   0.1834   1.4921   0.2328   1.4767   0.2976   12.122   0.9604   11.998   1.2401 0.1235189 1.568482 
1 1 1   12    7   64 o   10.747   0.8343   1.1996   0.1726   1.2357   0.2186   1.1399   0.2812   11.006   0.9931   10.487   1.3409 0.5197401 1.668569 
1 1 1   12    7   65 f   4.7690   1.2294   0.2029   0.1593   0.3107   0.2161   0.0747   0.2357   5.3845   1.7525   4.1534   1.7247 1.231066 2.458883 
1 1 1   12    7   66 o   21.835   0.3936   4.9741   0.1397   4.5467   0.2979   5.0946   0.1582   21.145   0.7045   22.524   0.3512 -1.378805 0.7871935 
1 1 1   12    7   67 o   4.6486   1.0100   0.2378   0.1038   0.2749   0.1470   0.2009   0.1465   4.9568   1.4136   4.3404   1.4431 0.6164675 2.020075 
1 1 1   12    7   68 o   3.4320   0.9614   0.0874   0.0977   0.0892   0.1424   0.0859   0.1344   3.4711   1.3778   3.3929   1.3411 0.7815289E-01 1.922701 
1 1 1   12    7   69 o   8.2432   0.4497   0.6946   0.0740   0.7349   0.1088   0.6600   0.1009   8.4625   0.6429   8.0240   0.6289 0.4385195 0.8993384 
1 1 1   12    7   70 f   13.503   0.1783   1.8202   0.0480   2.0240   0.0712   1.6505   0.0650   14.191   0.2509   12.815   0.2536 1.376668 0.3566890 
1 1 1   12    7   71 o   7.2842   0.4440   0.5526   0.0646   0.5546   0.0936   0.5508   0.0893   7.2901   0.6418   7.2783   0.6137 0.1175404E-01 0.8879431 
1 1 1   12    7   72 o   2.8820   0.8593   0.0495   0.0797   0.0701   0.1418   0.0400   0.0964   3.1365   1.3220   2.6275   1.0980 0.5089545 1.718535 
1 1 1   12    7   73 o   3.3461   0.8124   0.1320   0.0666   0.0706   0.1235   0.1571   0.0791   3.0300   1.2529   3.6622   1.0344 -0.6322024 1.624737 
1 1 1   12    7   74 o   6.9707   0.4874   0.5105   0.0664   0.5347   0.1068   0.4952   0.0847   7.0654   0.7555   6.8759   0.6160 0.1894598 0.9747519 
1 1 1   12    7   75 o   2.8756   0.7530   0.0755   0.0514   0.1122   0.1029   0.0632   0.0594   3.2260   1.1977   2.5252   0.9132 0.7007966 1.506087 
1 1 1   12    7   76 o   4.6244   0.6269   0.2533   0.0538   0.1845   0.0872   0.2957   0.0684   3.9469   1.0753   5.3019   0.6447 -1.354956 1.253811 
1 1 1   12    7   77 o   3.9086   0.7637   0.1818   0.0622   0.1575   0.0895   0.2045   0.0865   3.6433   1.1198   4.1739   1.0386 -0.5306408 1.527349 
1 1 1   12    7   78 o   2.2733   0.7008  -0.0112   0.0605   0.0493   0.0942  -0.0536   0.0789   2.6745   1.0983   1.8721   0.8708 0.8023754 1.401620 
1 1 1   12    7   79 o   4.1884   0.7005   0.2115   0.0601   0.1388   0.0938   0.2619   0.0782   3.4487   1.1548   4.9281   0.7930 -1.479414 1.400909 
1 1 1   12    8    0 o  619.898   3.0972  3843.92   54.298  3843.92   54.298  3843.92   54.298  619.898   4.3801  619.898   4.3801 0.000000 0.000000 
1 1 1   12    8    1 o  767.685   3.7853  5896.11   58.118  5882.50   81.980  5909.87   82.403  766.794   5.3456  768.575   5.3608 -1.780823 7.570594 
1 1 1   12    8    2 o  454.485   2.6919  2065.62   24.465  2092.46   34.951  2039.83   34.257  457.379   3.8208  451.591   3.7930 5.788239 5.383779 
1 1 1   12    8    3 o  224.973   1.8798  505.328   8.4134  498.103   11.293  514.340   12.613  223.170   2.5301  226.776   2.7809 -3.605774 3.759651 
1 1 1   12    8    4 o  467.634   2.4462  2187.38   22.860  2190.27   31.705  2184.24   32.992  467.958   3.3876  467.310   3.5300 0.6488037 4.892499 
1 1 1   12    8    5 o  747.283   3.6859  5586.81   55.088  5600.96   78.133  5572.84   77.680  748.222   5.2213  746.343   5.2041 1.879395 7.371831 
1 1 1   12    8    6 o  452.017   2.3236  2043.53   21.005  2050.28   29.831  2036.88   29.582  452.758   3.2944  451.277   3.2776 1.481689 4.647103 
1 1 1   12    8    7 o  769.402   3.7902  5921.52   58.312  5984.05   83.453  5861.86   81.513  773.367   5.3954  765.436   5.3246 7.931213 7.580368 
1 1 1   12    8    8 f  472.957   2.5158  2237.39   23.797  2236.86   33.691  2237.93   33.617  472.900   3.5622  473.013   3.5535 -0.1136780 5.031564 
1 1 1   12    8    9 o  180.551   1.9414  326.300   7.0043  317.328   10.026  334.852   9.7892  178.124   2.8144  182.977   2.6750 -4.853561 3.882831 
1 1 1   12    8   10 o  226.883   1.4521  514.798   6.5892  516.416   9.3376  513.193   9.2995  227.238   2.0546  226.528   2.0526 0.7101746 2.904231 
1 1 1   12    8   11 o  102.743   1.8491  105.591   3.7905  105.782   5.1865  105.373   5.5534  102.844   2.5215  102.644   2.7052 0.2000580 3.698134 
1 1 1   12    8   12 o  431.524   2.9441  1863.25   25.146  1865.67   33.266  1860.01   38.410  431.864   3.8514  431.185   4.4540 0.6795044 5.888271 
1 1 1   12    8   13 o  480.427   2.5636  2304.42   24.452  2273.59   32.559  2344.29   37.031  476.757   3.4146  484.096   3.8248 -7.338989 5.127238 
1 1 1   12    8   14 o  387.462   2.1719  1500.68   16.799  1516.51   24.573  1486.80   23.018  389.376   3.1555  385.548   2.9851 3.828308 4.343712 
1 1 1   12    8   15 o  448.807   2.3962  2014.59   21.506  1998.93   30.128  2030.86   30.709  447.029   3.3698  450.584   3.4076 -3.554871 4.792457 
1 1 1   12    8   16 o  356.028   1.9775  1267.49   14.078  1282.91   20.161  1252.82   19.667  358.140   2.8147  353.916   2.7785 4.223785 3.955061 
1 1 1   12    8   17 o  228.647   1.9573  523.495   8.9234  531.023   12.204  514.849   13.080  230.417   2.6483  226.877   2.8827 3.540131 3.914508 
1 1 1   12    8   18 o  399.854   2.1223  1599.15   16.953  1597.58   23.415  1600.88   24.577  399.650   2.9295  400.058   3.0717 -0.4081116 4.244649 
1 1 1   12    8   19 o  377.147   2.2747  1422.81   17.158  1421.87   24.233  1423.77   24.297  377.021   3.2138  377.272   3.2200 -0.2513428 4.549406 
1 1 1   12    8   20 o  401.011   2.2234  1608.64   17.811  1609.73   24.597  1607.44   25.825  401.157   3.0658  400.866   3.2211 0.2911987 4.446884 
1 1 1   12    8   21 o  301.944   1.7404  911.878   10.510  911.375   14.818  912.388   14.909  301.860   2.4545  302.027   2.4682 -0.1673889 3.480880 
1 1 1   12    8   22 o   93.824   1.5290   88.122   2.8660   90.154   3.9911   85.959   4.1180   94.942   2.1019   92.706   2.2210 2.236084 3.057922 
1 1 1   12    8   23 o  225.058   1.4410  506.617   6.4856  508.770   9.1335  504.428   9.2109  225.540   2.0248  224.575   2.0507 0.9651031 2.881901 
1 1 1   12    8   24 o  162.120   1.5421  263.029   4.9684  264.160   6.6692  261.618   7.4480  162.514   2.0519  161.726   2.3026 0.7880859 3.084220 
1 1 1   12    8   25 o  295.548   1.6699  873.459   9.8674  864.167   13.742  883.348   14.177  293.926   2.3377  297.169   2.3854 -3.242432 3.339885 
1 1 1   12    8   26 o  185.800   1.3991  345.060   5.1869  348.621   7.6185  341.983   7.0817  186.692   2.0404  184.908   1.9149 1.783463 2.798233 
1 1 1   12    8   27 o   59.479   1.8059   35.428   2.1404   35.804   2.9137   34.987   3.1547   59.824   2.4352   59.135   2.6673 0.6890144 3.611795 
1 1 1   12    8   28 o   60.482   1.7006   36.947   2.0376   40.596   2.7950   32.808   2.9766   63.702   2.1938   57.261   2.5992 6.440228 3.401261 
1 1 1   12    8   29 o   53.401   1.9720   28.484   2.1025   26.223   2.9110   30.951   3.0398   51.188   2.8434   55.613   2.7330 -4.425255 3.943922 
1 1 1   12    8   30 o  261.018   1.5058  681.814   7.8512  685.541   10.858  677.730   11.366  261.769   2.0740  260.267   2.1835 1.501862 3.011504 
1 1 1   12    8   31 o   36.659   1.9341   13.118   1.3955   11.682   1.7898   15.344   2.2289   34.166   2.6193   39.152   2.8464 -4.986576 3.868172 
1 1 1   12    8   32 o  201.302   1.2307  405.143   4.9430  401.786   6.7491  409.028   7.2598  200.406   1.6838  202.198   1.7952 -1.792603 2.461329 
1 1 1   12    8   33 o  206.693   1.3226  427.940   5.4581  418.180   7.9026  436.842   7.5474  204.433   1.9328  208.953   1.8060 -4.519867 2.645260 
1 1 1   12    8   34 o  115.891   0.9594  134.358   2.2237  135.640   3.1413  133.071   3.1483  116.445   1.3488  115.337   1.3648 1.108414 1.918874 
1 1 1   12    8   35 o   24.827   2.0814   6.2395   1.0157   6.5733   1.3405   5.7895   1.5565   25.619   2.6162   24.034   3.2380 1.585321 4.162855 
1 1 1   12    8   36 o   81.652   0.8915   65.998   1.4235   63.519   1.8155   69.956   2.2937   79.685   1.1392   83.619   1.3715 -3.934074 1.782903 
1 1 1   12    8   37 o  242.368   1.3182  587.849   6.3880  581.749   8.9113  594.298   9.1618  241.077   1.8482  243.659   1.8801 -2.582092 2.636395 
1 1 1   12    8   38 o   57.958   0.8698   33.638   1.0073   32.683   1.4429   34.545   1.4067   57.155   1.2623   58.762   1.1970 -1.606873 1.739580 
1 1 1   12    8   39 o  122.137   0.8167  149.253   1.9948  150.066   2.8106  148.427   2.8317  122.473   1.1474  121.802   1.1624 0.6712036 1.633351 
1 1 1   12    8   40 o  158.980   0.9688  252.812   3.0675  251.554   4.1478  254.330   4.5570  158.549   1.3081  159.411   1.4293 -0.8615570 1.937529 
1 1 1   12    8   41 o   68.654   1.0138   46.827   1.3698   45.310   1.7718   49.082   2.1595   67.287   1.3166   70.021   1.5420 -2.734573 2.027648 
1 1 1   12    8   42 o   91.837   0.9653   84.422   1.7717   84.320   2.5535   84.517   2.4601   91.782   1.3911   91.892   1.3386 -0.1103363 1.930513 
1 1 1   12    8   43 o   67.128   0.9961   45.155   1.3355   47.764   1.8869   42.537   1.8905   69.075   1.3658   65.182   1.4502 3.893059 1.992111 
1 1 1   12    8   44 o   25.673   1.6210   6.6756   0.8244   7.3143   1.1293   5.9470   1.2062   27.008   2.0907   24.339   2.4779 2.668299 3.242051 
1 1 1   12    8   45 o   44.422   0.9673   19.817   0.8569   20.949   1.1914   18.604   1.2333   45.742   1.3023   43.101   1.4307 2.640907 1.934613 
1 1 1   12    8   46 o   63.188   0.7665   40.006   0.9675   40.982   1.3458   38.962   1.3918   63.988   1.0516   62.387   1.1155 1.600452 1.533035 
1 1 1   12    8   47 o   60.574   0.7454   36.694   0.9011   36.192   1.2313   37.275   1.3224   60.130   1.0238   61.019   1.0836 -0.8894691 1.490777 
1 1 1   12    8   48 o   37.559   0.9301   14.116   0.6968   13.898   0.9481   14.372   1.0275   37.247   1.2727   37.872   1.3566 -0.6246605 1.860158 
1 1 1   12    8   49 o   45.053   0.7760   20.301   0.6974   19.979   0.9489   20.679   1.0284   44.668   1.0622   45.439   1.1317 -0.7712250 1.552085 
1 1 1   12    8   50 o   55.051   0.7017   30.336   0.7721   30.001   1.0703   30.700   1.1148   54.735   0.9777   55.367   1.0068 -0.6318130 1.403378 
1 1 1   12    8   51 o   35.587   0.8426   12.704   0.5992   12.936   0.8346   12.457   0.8608   35.925   1.1616   35.249   1.2210 0.6758270 1.685287 
1 1 1   12    8   52 f   38.059   0.7493   14.535   0.5691   14.823   0.7841   14.213   0.8273   38.462   1.0194   37.656   1.0985 0.8063812 1.498620 
1 1 1   12    8   53 o   18.729   1.2488   3.5448   0.4652   3.6402   0.6311   3.4313   0.6885   19.014   1.6596   18.444   1.8665 0.5703392 2.497651 
1 1 1   12    8   54 o   69.540   0.6070   48.391   0.8416   49.353   1.2450   47.581   1.1420   70.170   0.8871   68.910   0.8286 1.260834 1.213921 
1 1 1   12    8   55 o   21.370   0.9309   4.5790   0.3963   4.4370   0.5336   4.7536   0.5917   21.006   1.2701   21.734   1.3611 -0.7277126 1.861711 
1 1 1   12    8   56 o   46.357   0.5253   21.583   0.4860   22.403   0.6751   20.700   0.7003   47.277   0.7140   45.437   0.7706 1.840763 1.050555 
1 1 1   12    8   57 o   49.644   0.5113   24.711   0.5026   24.689   0.6655   24.741   0.7668   49.628   0.6705   49.661   0.7721 -0.3342438E-01 1.022562 
1 1 1   12    8   58 o   22.949   0.6641   5.2465   0.3008   4.9969   0.3910   5.6086   0.4710   22.295   0.8768   23.602   0.9977 -1.307022 1.328222 
1 1 1   12    8   59 o   19.062   0.8368   3.5831   0.2825   3.4804   0.3282   3.8773   0.5554   18.596   0.8823   19.529   1.4220 -0.9326496 1.673504 
1 1 1   12    8   60 o   6.8284   1.5827   0.4749   0.2475   0.4614   0.3271   0.4929   0.3783   6.6911   2.1546   6.9658   2.3189 -0.2746921 3.165377 
1 1 1   12    8   61 o   6.6659   1.5128   0.4470   0.2275   0.3492   0.2964   0.5875   0.3551   5.9597   2.0514   7.3722   2.2240 -1.412461 3.025637 
1 1 1   12    8   62 o   24.459   0.4673   5.9865   0.2165   5.9123   0.2657   6.1332   0.3735   24.260   0.5476   24.658   0.7574 -0.3977833 0.9345896 
1 1 1   12    8   63 o   16.655   0.5874   2.7023   0.1857   2.4899   0.2255   3.1502   0.3274   15.704   0.7179   17.606   0.9299 -1.902723 1.174760 
1 1 1   12    8   64 o   12.386   0.7410   1.6218   0.1765   1.8041   0.2294   1.3571   0.2764   13.317   0.8612   11.456   1.2062 1.860426 1.482094 
1 1 1   12    8   65 o   12.345   0.6062   1.6112   0.1391   1.7192   0.1716   1.4046   0.2374   13.024   0.6589   11.665   1.0177 1.359107 1.212358 
1 1 1   12    8   66 o   3.8851   1.0683   0.1174   0.1204   0.0664   0.1828   0.1566   0.1601   3.6862   1.5242   4.0839   1.4973 -0.3976312 2.136612 
1 1 1   12    8   67 o   17.312   0.4063   3.0850   0.1384   3.3441   0.1854   2.7585   0.2081   18.173   0.5101   16.450   0.6326 1.722401 0.8126568 
1 1 1   12    8   68 o   13.803   0.2589   1.8982   0.0648   1.9722   0.1215   1.8689   0.0766   13.966   0.4350   13.639   0.2807 0.3272305 0.5177016 
1 1 1   12    8   69 f   11.073   0.2466   1.2744   0.0499   1.1394   0.0887   1.3370   0.0604   10.610   0.4179   11.535   0.2618 -0.9251623 0.4931684 
1 1 1   12    8   70 o   14.054   0.1763   1.9756   0.0492   2.0715   0.0749   1.9028   0.0652   14.348   0.2610   13.759   0.2370 0.5891542 0.3525610 
1 1 1   12    8   71 o   4.7874   0.7579   0.2664   0.0691   0.2780   0.1128   0.2593   0.0875   4.7984   1.1815   4.7764   0.9496 0.2193737E-01 1.515798 
1 1 1   12    8   72 o   3.2006   0.8719   0.0998   0.0722   0.1213   0.1397   0.0920   0.0843   3.4341   1.3640   2.9672   1.0865 0.4669058 1.743844 
1 1 1   12    8   73 o   6.7634   0.4797   0.4031   0.0354   0.5922   0.1337   0.3889   0.0367   7.3243   0.9126   6.2024   0.2957 1.121960 0.9593399 
1 1 1   12    8   74 o   2.5058   0.7173   0.0458   0.0545   0.0238   0.0952   0.0565   0.0665   2.5075   1.0711   2.5041   0.9545 0.3311157E-02 1.434645 
1 1 1   12    8   75 o   4.1589   0.8003   0.2121   0.0680   0.1812   0.1119   0.2302   0.0856   3.8530   1.2613   4.4648   0.9855 -0.6117785 1.600633 
1 1 1   12    8   76 o   3.1854   0.7446   0.0826   0.0604   0.2112   0.0991   0.0064   0.0763   4.1841   1.1496   2.1866   0.9468 1.997473 1.489279 
1 1 1   12    8   77 o   4.6887   0.5908   0.2548   0.0511   0.1956   0.0821   0.2921   0.0652   4.0966   1.0075   5.2809   0.6174 -1.184368 1.181688 
1 1 1   12    8   78 o   2.2023   0.6687   0.0105   0.0532  -0.0070   0.0801   0.0242   0.0711   2.1457   0.9483   2.2588   0.9432 -0.1131628 1.337482 
1 1 1   12    9    0 o  507.096   2.5750  2572.18   36.928  2572.18   36.928  2572.18   36.928  507.096   3.6416  507.096   3.6416 0.000000 0.000000 
1 1 1   12    9    1 o  364.828   1.9467  1330.71   14.200  1349.47   20.384  1313.03   19.793  367.325   2.7746  362.332   2.7313 4.993591 3.893398 
1 1 1   12    9    2 o  454.989   2.4470  2071.58   22.199  2058.17   32.649  2083.11   30.273  453.615   3.5988  456.364   3.3167 -2.748718 4.894084 
1 1 1   12    9    3 o  471.394   2.4104  2222.50   22.724  2211.52   31.961  2233.74   32.315  470.216   3.3985  472.572   3.4191 -2.355591 4.820799 
1 1 1   12    9    4 o  610.775   3.0458  3731.80   37.206  3731.40   52.591  3732.21   52.644  610.742   4.3055  610.809   4.3094 -0.6646729E-01 6.091616 
1 1 1   12    9    5 o  312.545   2.1603  977.052   13.476  976.580   19.696  977.468   18.478  312.472   3.1517  312.618   2.9554 -0.1456604 4.320625 
1 1 1   12    9    6 o  378.041   2.0481  1429.01   15.463  1436.47   22.509  1422.34   21.278  378.974   2.9698  377.109   2.8212 1.865479 4.096161 
1 1 1   12    9    7 o  438.316   2.7777  1921.69   24.349  1934.02   34.658  1909.68   34.216  439.703   3.9410  436.929   3.9156 2.774048 5.555465 
1 1 1   12    9    8 o  532.605   2.6822  2837.57   28.571  2835.02   40.376  2840.12   40.436  532.366   3.7921  532.844   3.7943 -0.4781494 5.364428 
1 1 1   12    9    9 o  290.080   1.6489  841.400   9.5647  850.138   13.680  833.045   13.378  291.553   2.3461  288.608   2.3176 2.945343 3.297821 
1 1 1   12    9   10 f  118.499   1.6470  140.471   3.8996  141.212   5.4040  139.666   5.6327  118.826   2.2739  118.173   2.3833 0.6528397 3.294030 
1 1 1   12    9   11 o  514.212   2.5950  2644.62   26.684  2621.89   37.378  2668.26   38.106  511.960   3.6505  516.465   3.6892 -4.505585 5.189972 
1 1 1   12    9   12 o  312.899   1.8184  978.576   11.315  973.222   15.194  985.243   16.955  311.942   2.4354  313.857   2.7010 -1.915070 3.636840 
1 1 1   12    9   13 o  445.054   2.3946  1978.82   21.193  2004.29   31.811  1958.50   28.417  447.619   3.5533  442.490   3.2111 5.128998 4.789289 
1 1 1   12    9   14 o  132.301   1.6703  175.333   4.4124  184.693   6.1936  165.688   6.2875  135.892   2.2789  128.710   2.4425 7.182907 3.340519 
1 1 1   12    9   15 o  319.973   1.7473  1023.99   11.182  1027.91   15.839  1020.09   15.788  320.584   2.4703  319.362   2.4718 1.222626 3.494625 
1 1 1   12    9   16 o  198.713   1.6196  394.308   6.3706  399.190   9.7612  390.686   8.4083  199.781   2.4430  197.645   2.1271 2.135254 3.239259 
1 1 1   12    9   17 o  437.396   2.5448  1915.86   22.033  1899.74   33.585  1928.04   29.193  435.767   3.8535  439.025   3.3247 -3.257202 5.089565 
1 1 1   12    9   18 o   67.011   2.9048   45.546   3.8398   51.606   5.2744   38.713   5.6007   71.823   3.6718   62.200   4.5022 9.622250 5.809661 
1 1 1   12    9   19 o  108.133   1.5633  116.911   3.3799  120.906   4.8220  113.052   4.7390  109.949   2.1928  106.317   2.2287 3.631569 3.126604 
1 1 1   12    9   20 f  390.519   2.2188  1525.57   17.329  1530.83   24.552  1520.35   24.462  391.190   3.1382  389.848   3.1374 1.341919 4.437507 
1 1 1   12    9   21 o  259.637   1.6127  674.226   8.3552  673.870   11.437  674.632   12.235  259.565   2.2031  259.708   2.3556 -0.1430969 3.225302 
1 1 1   12    9   22 o  306.951   2.0508  942.410   12.586  937.244   17.578  947.846   18.030  306.089   2.8714  307.813   2.9288 -1.724152 4.101517 
1 1 1   12    9   23 o   58.573   2.5375   34.329   2.9725   33.883   4.1918   34.780   4.2158   58.191   3.6018   58.956   3.5754 -0.7658882 5.075041 
1 1 1   12    9   24 o   66.834   2.1524   44.651   2.8757   46.026   4.1434   43.372   3.9943   67.826   3.0545   65.841   3.0333 1.984253 4.304702 
1 1 1   12    9   25 o  294.212   1.7290  865.667   10.171  854.753   14.196  877.180   14.580  292.308   2.4282  296.116   2.4619 -3.808624 3.457912 
1 1 1   12    9   26 o   32.450   3.1892   10.455   2.0585   9.0811   2.7806   12.122   3.0619   30.111   4.6174   34.790   4.4006 -4.679813 6.378469 
1 1 1   12    9   27 o  188.639   1.2859  355.968   4.8510  357.826   6.8403  354.087   6.8807  189.135   1.8083  188.143   1.8286 0.9914703 2.571708 
1 1 1   12    9   28 o  121.327   1.1744  147.210   2.8494  149.286   4.0681  145.212   3.9923  122.166   1.6650  120.487   1.6567 1.678497 2.348813 
1 1 1   12    9   29 o  276.369   1.6996  764.279   9.3937  764.696   13.222  763.854   13.348  276.446   2.3914  276.292   2.4156 0.1539001 3.399131 
1 1 1   12    9   30 o  159.680   1.1928  255.127   3.8061  253.584   5.4900  256.555   5.2813  159.214   1.7241  160.146   1.6489 -0.9325409 2.385657 
1 1 1   12    9   31 o   27.324   2.8518   8.1531   1.4116   10.187   1.8609   5.3972   2.1664   31.897   2.9171   22.751   4.9012 9.146090 5.703598 
1 1 1   12    9   32 o   64.686   1.2523   41.887   1.6192   40.849   2.3082   42.893   2.2722   63.896   1.8062   65.476   1.7351 -1.580338 2.504584 
1 1 1   12    9   33 o  101.254   0.9712  102.082   1.9389   99.819   2.5249  105.335   3.0270   99.895   1.2638  102.612   1.4750 -2.717278 1.942326 
1 1 1   12    9   34 o   86.819   0.9739   75.425   1.6903   74.783   2.4207   76.035   2.3613   86.459   1.3999   87.180   1.3542 -0.7218399 1.947737 
1 1 1   12    9   35 o   31.042   1.6063   9.8264   0.9704   10.555   1.2646   8.7835   1.5132   32.472   1.9472   29.612   2.5551 2.860245 3.212527 
1 1 1   12    9   36 o   72.613   0.8406   52.544   1.2130   51.037   1.6160   54.489   1.8358   71.427   1.1312   73.800   1.2437 -2.373543 1.681253 
1 1 1   12    9   37 o   70.380   0.8405   49.920   1.1726   53.047   1.5890   46.181   1.7376   72.820   1.0910   67.939   1.2788 4.880699 1.680989 
1 1 1   12    9   38 f   78.692   0.7864   62.009   1.2270   62.403   1.6343   61.500   1.8574   78.981   1.0346   78.403   1.1845 0.5784378 1.572744 
1 1 1   12    9   39 o   92.964   0.7334   86.264   1.3602   83.820   1.8497   89.142   2.0072   91.535   1.0104   94.393   1.0632 -2.858917 1.466718 
1 1 1   12    9   40 o   89.520   0.6974   80.172   1.2485   80.088   1.7526   80.258   1.7789   89.473   0.9794   89.567   0.9931 -0.9423065E-01 1.394793 
1 1 1   12    9   41 o   47.573   0.7031   22.623   0.6687   23.224   0.9652   22.069   0.9272   48.180   1.0017   46.967   0.9871 1.212933 1.406279 
1 1 1   12    9   42 o  229.411   1.2465  526.895   5.6814  524.483   7.6029  529.945   8.5498  228.839   1.6612  229.983   1.8588 -1.143814 2.492909 
1 1 1   12    9   43 o   63.653   0.8527   40.591   1.0831   41.152   1.4887   39.961   1.5787   64.123   1.1608   63.184   1.2493 0.9387436 1.705341 
1 1 1   12    9   44 o   65.365   0.8033   42.606   1.0470   40.870   1.4157   44.701   1.5553   63.903   1.1077   66.827   1.1637 -2.924358 1.606627 
1 1 1   12    9   45 f   49.424   0.8876   24.500   0.8751   25.147   1.2054   23.779   1.2726   50.118   1.2026   48.731   1.3057 1.387039 1.775118 
1 1 1   12    9   46 o   45.108   0.8868   20.389   0.7982   20.568   1.0958   20.187   1.1651   45.322   1.2089   44.895   1.2976 0.4265137 1.773501 
1 1 1   12    9   47 o   94.507   0.7169   89.429   1.3543   89.886   1.8858   88.942   1.9462   94.758   0.9950   94.256   1.0324 0.5024872 1.433856 
1 1 1   12    9   48 o   54.123   0.7406   29.354   0.8007   29.835   1.1101   28.832   1.1559   54.588   1.0168   53.659   1.0771 0.9286308 1.481262 
1 1 1   12    9   49 o  106.761   0.7188  114.124   1.5337  113.688   2.1273  114.597   2.2133  106.551   0.9983  106.970   1.0345 -0.4196320 1.437626 
1 1 1   12    9   50 o   82.030   0.6575   67.357   1.0784   68.359   1.5498   66.417   1.5014   82.619   0.9379   81.440   0.9218 1.179832 1.315062 
1 1 1   12    9   51 o   30.874   0.9220   9.6073   0.5662   10.114   0.7746   9.0259   0.8297   31.758   1.2194   29.990   1.3833 1.768791 1.844089 
1 1 1   12    9   52 o   33.453   0.8063   11.193   0.5374   10.879   0.7249   11.576   0.8009   32.937   1.1004   33.968   1.1789 -1.030678 1.612649 
1 1 1   12    9   53 o   47.665   0.6186   22.783   0.5888   23.072   0.8142   22.466   0.8527   47.985   0.8484   47.344   0.9005 0.6405716 1.237161 
1 1 1   12    9   54 o   45.407   0.5899   20.671   0.5351   20.828   0.7408   20.500   0.7738   45.589   0.8125   45.224   0.8555 0.3658104 1.179851 
1 1 1   12    9   55 o   39.595   0.5807   15.665   0.4578   15.156   0.6145   16.298   0.6861   38.881   0.7902   40.310   0.8511 -1.429543 1.161375 
1 1 1   12    9   56 o   44.778   0.5393   20.163   0.4783   20.514   0.6369   19.709   0.7242   45.235   0.7040   44.320   0.8170 0.9154015 1.078506 
1 1 1   12    9   57 o   19.953   0.8129   4.0133   0.3175   4.0096   0.4092   4.0190   0.5035   19.958   1.0251   19.948   1.2619 0.1014328E-01 1.625816 
1 1 1   12    9   58 o   5.5251   1.6274   0.0799   0.3003  -0.0184   0.4183   0.1843   0.4313   5.1561   2.2248   5.8941   2.3757 -0.7379832 3.254777 
1 1 1   12    9   59 o   16.106   1.1486   2.8109   0.3210   2.9991   0.3789   2.3315   0.6046   17.222   1.0999   14.990   2.0167 2.231576 2.297141 
1 1 1   12    9   60 o   12.674   0.9942   1.6411   0.2489   1.6257   0.3268   1.6623   0.3841   12.626   1.2943   12.722   1.5095 -0.9679794E-01 1.988419 
1 1 1   12    9   61 o   5.0874   1.4301   0.1563   0.2230   0.2665   0.2849  -0.0182   0.3584   5.4631   1.9981   4.7118   2.0465 0.7513647 2.860208 
1 1 1   12    9   62 o   10.367   0.9350   1.1075   0.1926   1.1082   0.2583   1.1068   0.2891   10.388   1.2433   10.346   1.3969 0.4202461E-01 1.870068 
1 1 1   12    9   63 o   15.124   0.5628   2.3503   0.1600   2.4185   0.1971   2.2185   0.2741   15.486   0.6364   14.762   0.9284 0.7242470 1.125525 
1 1 1   12    9   64 o   10.729   0.7254   1.2035   0.1487   1.2533   0.1873   1.1184   0.2447   11.084   0.8447   10.374   1.1795 0.7098265 1.450758 
1 1 1   12    9   65 o   16.269   0.4201   2.7266   0.1306   2.8541   0.1645   2.5094   0.2148   16.824   0.4889   15.714   0.6833 1.110583 0.8402145 
1 1 1   12    9   66 o   5.8042   1.0487   0.3896   0.1203   0.4162   0.1512   0.3437   0.1986   6.1373   1.2744   5.4711   1.6660 0.6661935 2.097471 
1 1 1   12    9   67 o   8.2961   0.5570   0.7110   0.0923   0.7176   0.1339   0.7051   0.1275   8.3271   0.8040   8.2652   0.7710 0.6193733E-01 1.113934 
1 1 1   12    9   68 f   17.729   0.2902   3.4202   0.0789   3.5763   0.0883   2.7987   0.1761   18.878   0.2338   16.580   0.5312 2.297926 0.5803413 
1 1 1   12    9   69 f   5.8470   0.6429   0.3607   0.0748   0.4064   0.1129   0.3251   0.0998   6.1705   0.9150   5.5234   0.9033 0.6471739 1.285744 
1 1 1   12    9   70 o   9.5178   0.3881   0.8969   0.0723   1.1432   0.1178   0.7479   0.0916   10.518   0.5599   8.5177   0.5376 2.000150 0.7762335 
1 1 1   12    9   71 o   4.4496   0.8164   0.2360   0.0726   0.2621   0.1119   0.2170   0.0955   4.6356   1.1983   4.2636   1.1092 0.3720169 1.632835 
1 1 1   12    9   72 o   2.2755   0.7251  -0.0235   0.0701  -0.0886   0.1187   0.0115   0.0869   2.2081   1.0380   2.3429   1.0126 -0.1347725 1.450152 
1 1 1   12    9   73 o   4.0850   0.6326   0.1518   0.0381   0.2479   0.1026   0.1364   0.0411   4.5481   1.1311   3.6220   0.5669 0.9261050 1.265152 
1 1 1   12    9   74 o   5.1190   0.5504   0.3053   0.0473   0.3335   0.0565   0.2387   0.0869   5.6880   0.4965   4.5499   0.9825 1.138110 1.100770 
1 1 1   12    9   75 o   2.8029   0.7955   0.0584   0.0660   0.0969   0.1095   0.0364   0.0826   3.1303   1.2174   2.4755   1.0242 0.6548700 1.590911 
1 1 1   12    9   76 o   3.5635   0.6282   0.1526   0.0523   0.0372   0.0824   0.2302   0.0676   2.4796   1.0243   4.6474   0.7275 -2.167760 1.256399 
1 1 1   12    9   77 o   2.8538   0.6009   0.0835   0.0423   0.1494   0.0597   0.0170   0.0599   3.6456   0.8357   2.0620   0.8638 1.583591 1.201864 
1 1 1   12    9   78 o   2.5815   0.6924   0.0604   0.0494   0.0466   0.0679   0.0759   0.0719   2.4205   0.9543   2.7424   1.0036 -0.3219211 1.384837 
1 1 1   12   10    0 o  272.893   1.8892  744.983   14.578  744.983   14.578  744.983   14.578  272.893   2.6717  272.893   2.6717 0.000000 0.000000 
1 1 1   12   10    1 o  718.248   3.6302  5162.34   52.107  5150.27   75.138  5173.52   72.324  717.431   5.2366  719.066   5.0290 -1.634705 7.260342 
1 1 1   12   10    2 o  226.049   1.5018  511.203   6.7858  505.405   9.7273  516.699   9.4711  224.800   2.1635  227.299   2.0834 -2.498672 3.003572 
1 1 1   12   10    3 o  629.143   3.4308  3957.65   43.144  4036.03   62.296  3885.39   59.809  635.122   4.9043  623.163   4.7989 11.95825 6.861559 
1 1 1   12   10    4 o  1296.76   6.3108 16847.27  163.673 16870.26  231.876 16824.45  231.062  1297.64   8.9345  1295.88   8.9152 1.758179 12.62168 
1 1 1   12   10    5 o  469.751   2.4007  2207.23   22.554  2214.23   32.007  2200.32   31.787  470.491   3.4015  469.012   3.3887 1.479095 4.801407 
1 1 1   12   10    6 o  239.884   1.5362  575.629   7.3666  571.368   10.562  579.666   10.280  239.019   2.2094  240.749   2.1349 -1.730408 3.072373 
1 1 1   12   10    7 o  362.943   1.9412  1317.10   14.087  1300.73   19.646  1334.43   20.209  360.622   2.7239  365.264   2.7664 -4.641571 3.882319 
1 1 1   12   10    8 o  216.645   1.7951  469.461   7.7016  469.176   11.740  469.676   10.204  216.584   2.7103  216.705   2.3544 -0.1203003 3.590120 
1 1 1   12   10    9 f  129.398   1.7307  167.397   4.4781  171.643   6.4047  163.337   6.2635  131.002   2.4445  127.793   2.4506 3.209007 3.461394 
1 1 1   12   10   10 o  205.440   1.6324  421.388   6.6049  417.991   8.6033  426.264   10.307  204.436   2.1041  206.445   2.4964 -2.008270 3.264873 
1 1 1   12   10   11 o  191.636   1.3928  367.267   5.3382  365.457   7.5124  369.114   7.5868  191.159   1.9649  192.113   1.9746 -0.9540710 2.785668 
1 1 1   12   10   12 o  325.958   1.9533  1062.21   12.730  1083.79   18.266  1041.83   17.751  329.176   2.7746  322.741   2.7501 6.434906 3.906566 
1 1 1   12   10   13 o   89.805   1.7351   80.666   3.1163   81.036   4.3879   80.291   4.4265   90.012   2.4374   89.598   2.4702 0.4149399 3.470273 
1 1 1   12   10   14 o  612.021   3.2583  3748.78   39.853  3725.58   57.402  3770.37   55.373  610.184   4.7037  613.857   4.5103 -3.672791 6.516685 
1 1 1   12   10   15 o  296.623   1.9616  879.213   11.609  868.408   15.832  891.776   17.073  294.656   2.6866  298.590   2.8589 -3.933960 3.923118 
1 1 1   12   10   16 o  638.844   3.4234  4081.43   43.234  4066.16   56.919  4102.25   66.469  637.467   4.4645  640.221   5.1911 -2.753784 6.846815 
1 1 1   12   10   17 o  233.330   1.7543  543.741   8.1291  551.189   12.282  537.935   10.844  234.747   2.6160  231.913   2.3380 2.834320 3.508542 
1 1 1   12   10   18 o  533.503   3.3004  2842.48   34.835  2888.92   53.531  2808.37   45.878  537.246   4.9820  529.761   4.3301 7.484741 6.600789 
1 1 1   12   10   19 f  377.534   2.1508  1425.70   16.239  1414.85   22.789  1436.88   23.145  376.077   3.0299  378.992   3.0536 -2.914734 4.301659 
1 1 1   12   10   20 o  164.342   1.8690  270.189   6.1259  270.458   8.3595  269.876   9.0028  164.433   2.5419  164.252   2.7405 0.1807098 3.737903 
1 1 1   12   10   21 o  404.715   2.6262  1637.85   21.184  1652.91   31.356  1625.20   28.732  406.414   3.8577  403.015   3.5646 3.399078 5.252445 
1 1 1   12   10   22 o  185.941   1.4585  345.826   5.4234  345.086   7.7127  346.551   7.6277  185.744   2.0762  186.138   2.0489 -0.3944855 2.916957 
1 1 1   12   10   23 o  111.322   1.6725  123.769   3.7195  128.010   5.4181  119.988   5.1154  113.122   2.3948  109.521   2.3354 3.601372 3.344972 
1 1 1   12   10   24 o  267.482   1.8131  713.991   9.6682  694.731   13.082  737.175   14.352  263.520   2.4821  271.443   2.6437 -7.922485 3.626290 
1 1 1   12   10   25 o  243.120   1.7185  591.364   8.3120  591.393   12.410  591.341   11.194  243.119   2.5522  243.120   2.3021 -0.1739502E-02 3.437071 
1 1 1   12   10   26 o  123.278   1.5010  152.072   3.6879  151.657   5.4440  152.424   5.0136  123.120   2.2108  123.436   2.0309 -0.3155212 3.002034 
1 1 1   12   10   27 o   89.609   1.4440   80.199   2.5839   78.111   3.5385   82.585   3.7820   88.362   2.0023   90.856   2.0813 -2.493752 2.888090 
1 1 1   12   10   28 o  195.048   1.2177  380.565   4.7501  386.135   6.7298  375.034   6.7055  196.470   1.7127  193.625   1.7316 2.845230 2.435492 
1 1 1   12   10   29 o  313.374   1.8764  982.780   11.759  993.038   16.792  972.910   16.471  314.977   2.6656  311.771   2.6416 3.205933 3.752799 
1 1 1   12   10   30 o  200.935   1.4137  404.651   5.5850  400.359   8.7150  407.642   7.2753  200.018   2.1786  201.852   1.8021 -1.834030 2.827341 
1 1 1   12   10   31 o   88.853   0.9771   79.065   1.7321   80.428   2.3804   77.533   2.5252   89.668   1.3273   88.037   1.4342 1.630890 1.954137 
1 1 1   12   10   32 o   97.924   0.9336   95.842   1.8240   94.799   2.4883   97.053   2.6817   97.350   1.2780   98.498   1.3613 -1.148346 1.867180 
1 1 1   12   10   33 o  141.730   1.1132  201.354   3.1137  203.297   4.0954  198.692   4.7934  142.549   1.4365  140.912   1.7008 1.636993 2.226300 
1 1 1   12   10   34 o   12.462   3.1467   1.2341   0.9963   0.7888   1.3128   1.8390   1.5300   10.977   4.2261   13.947   4.6633 -2.970250 6.293344 
1 1 1   12   10   35 o   27.946   1.6886   7.6667   0.9298   6.9758   1.1970   8.7180   1.4765   26.392   2.2677   29.499   2.5026 -3.107222 3.377134 
1 1 1   12   10   36 o   69.704   0.8509   48.681   1.1813   49.444   1.6057   47.782   1.7440   70.302   1.1420   69.107   1.2618 1.195206 1.701848 
1 1 1   12   10   37 o   75.016   0.7863   56.381   1.1720   57.053   1.5750   55.548   1.7542   75.519   1.0428   74.512   1.1772 1.006508 1.572622 
1 1 1   12   10   38 o   54.537   0.7953   29.570   0.8571   28.599   1.1203   30.940   1.3310   53.466   1.0476   55.608   1.1968 -2.141365 1.590538 
1 1 1   12   10   39 o  100.476   0.7214  101.034   1.4492  102.725   2.0342   99.291   2.0651  101.331   1.0037   99.621   1.0365 1.709648 1.442822 
1 1 1   12   10   40 o   40.606   0.8248   16.363   0.6606   15.720   0.8582   17.299   1.0349   39.637   1.0825   41.576   1.2446 -1.939323 1.649532 
1 1 1   12   10   41 o   54.722   0.7552   29.910   0.8191   29.572   1.0847   30.358   1.2493   54.365   0.9976   55.078   1.1341 -0.7130966 1.510454 
1 1 1   12   10   42 o  154.949   0.8561  240.291   2.6529  242.607   3.7709  238.022   3.7329  155.688   1.2110  154.209   1.2103 1.478287 1.712179 
1 1 1   12   10   43 o   29.938   0.8191   8.9979   0.4886   8.1381   0.6935   9.8453   0.6885   28.513   1.2162   31.364   1.0976 -2.851341 1.638211 
1 1 1   12   10   44 o   56.541   0.8480   31.954   0.9567   31.291   1.3037   32.728   1.4084   55.908   1.1659   57.174   1.2317 -1.265358 1.696002 
1 1 1   12   10   45 o   62.336   0.7683   38.917   0.9556   39.163   1.3096   38.637   1.3974   62.549   1.0469   62.123   1.1247 0.4259415 1.536512 
1 1 1   12   10   46 o   78.260   0.7128   61.341   1.1147   62.080   1.5493   60.548   1.6049   78.751   0.9837   77.769   1.0319 0.9819183 1.425606 
1 1 1   12   10   47 o   21.925   1.4747   4.8463   0.6420   4.9689   0.8646   4.6955   0.9587   22.242   1.9435   21.607   2.2185 0.6350727 2.949370 
1 1 1   12   10   48 o   65.077   0.6787   42.406   0.8818   42.473   1.2122   42.331   1.2851   65.133   0.9306   65.020   0.9882 0.1133957 1.357417 
1 1 1   12   10   49 o   51.742   0.7002   26.810   0.7223   26.751   0.9828   26.878   1.0653   51.684   0.9508   51.800   1.0282 -0.1164665 1.400432 
1 1 1   12   10   50 o   24.011   1.1548   5.8159   0.5508   6.0186   0.7450   5.5715   0.8180   24.482   1.5216   23.540   1.7374 0.9419079 2.309532 
1 1 1   12   10   51 f   10.455   2.2147   1.1322   0.4996   1.1893   0.6884   1.0686   0.7260   10.667   3.0643   10.243   3.1984 0.4241581 4.429385 
1 1 1   12   10   52 o   7.7831   2.0505   0.3221   0.4628  -0.1707   0.6304   0.8983   0.6816   6.0541   2.6702   9.5120   3.1126 -3.457957 4.100943 
1 1 1   12   10   53 o   59.388   0.5766   35.355   0.6845   35.780   0.9558   34.906   0.9807   59.758   0.7997   59.019   0.8309 0.7390022 1.153195 
1 1 1   12   10   54 f   10.862   1.8247   1.2561   0.3891   1.2516   0.5223   1.2618   0.5834   10.853   2.4622   10.871   2.6936 -0.1741600E-01 3.649412 
1 1 1   12   10   55 o   9.8793   1.7642   1.0662   0.3536   1.2893   0.4740   0.7862   0.5311   11.036   2.2256   8.7228   2.7379 2.312895 3.528389 
1 1 1   12   10   56 o   7.3110   1.7866   0.3923   0.3405   0.0435   0.4470   0.8746   0.5256   5.5404   2.3418   9.0817   2.6987 -3.541317 3.573127 
1 1 1   12   10   57 o   32.523   0.5774   10.679   0.3687   10.904   0.4807   10.357   0.5747   32.957   0.7292   32.088   0.8955 0.8687592 1.154879 
1 1 1   12   10   58 o   22.544   0.7131   5.1640   0.3182   5.4290   0.4272   4.8340   0.4768   23.215   0.9200   21.873   1.0899 1.341291 1.426281 
1 1 1   12   10   59 o   30.879   0.5987   9.7775   0.3456   10.107   0.4237   9.1237   0.5971   31.714   0.6680   30.045   0.9937 1.669407 1.197380 
1 1 1   12   10   60 o   18.993   0.6479   3.7212   0.2409   4.1669   0.3230   3.1630   0.3615   20.326   0.7946   17.660   1.0235 2.666515 1.295749 
1 1 1   12   10   61 o   21.323   0.5184   4.5893   0.2202   4.6201   0.2988   4.5527   0.3257   21.410   0.6977   21.236   0.7668 0.1741428 1.036731 
1 1 1   12   10   62 o   16.546   0.5197   2.7873   0.1676   2.8643   0.2159   2.6706   0.2658   16.857   0.6405   16.236   0.8185 0.6207981 1.039343 
1 1 1   12   10   63 o   10.213   0.7552   1.0423   0.1517   0.9083   0.1942   1.2519   0.2430   9.4053   1.0326   11.022   1.1024 -1.616269 1.510493 
1 1 1   12   10   64 o   4.0043   1.1486   0.0947   0.1442   0.1326   0.1914   0.0450   0.2193   4.1322   1.6090   3.8765   1.6395 0.2556214 2.297110 
1 1 1   12   10   65 o   9.5581   0.6619   0.9415   0.1231   0.9269   0.1565   0.9651   0.1993   9.4985   0.8239   9.6178   1.0362 -0.1192446 1.323799 
1 1 1   12   10   66 o   10.291   0.5720   1.1162   0.1120   1.1763   0.1409   1.0130   0.1846   10.731   0.6565   9.8507   0.9368 0.8799820 1.143904 
1 1 1   12   10   67 o   3.9560   0.9862   0.1447   0.0967   0.2463   0.1580   0.0837   0.1223   4.6414   1.4974   3.2707   1.2836 1.370708 1.972324 
1 1 1   12   10   68 o   11.699   0.2725   1.4372   0.0541   1.2794   0.1078   1.4904   0.0626   11.218   0.4805   12.179   0.2570 -0.9610033 0.5449001 
1 1 1   12   10   69 o   6.8338   0.7554   0.5164   0.0965   0.7447   0.1451   0.3354   0.1292   8.3352   0.8706   5.3325   1.2347 3.002689 1.510787 
1 1 1   12   10   70 o   3.0735   0.8951   0.0723   0.0881   0.1035   0.1355   0.0494   0.1159   3.3020   1.3313   2.8451   1.1970 0.4568713 1.790244 
1 1 1   12   10   71 o   5.3152   0.5872   0.2653   0.0566   0.4553   0.1076   0.1926   0.0665   6.4746   0.8310   4.1558   0.8297 2.318750 1.174334 
1 1 1   12   10   72 o   4.8402   0.6589   0.3081   0.0544   0.3636   0.0645   0.1703   0.1016   5.9211   0.5445   3.7594   1.2001 2.161699 1.317804 
1 1 1   12   10   73 o   6.0890   0.5283   0.4046   0.0627   0.4767   0.0859   0.3225   0.0917   6.7353   0.6379   5.4427   0.8424 1.292636 1.056633 
1 1 1   12   10   74 o   2.9815   0.7332   0.0815   0.0595   0.0067   0.0828   0.1616   0.0857   2.2655   0.9839   3.6975   1.0873 -1.431937 1.466345 
1 1 1   12   10   75 o   2.3136   0.7065   0.0118   0.0592   0.0029   0.0918   0.0181   0.0775   2.3429   1.0267   2.2843   0.9708 0.5861640E-01 1.413053 
1 1 1   12   10   76 o   2.5282   0.6998   0.0528   0.0523   0.0209   0.0838   0.0731   0.0670   2.3727   1.0090   2.6837   0.9699 -0.3110306 1.399525 
1 1 1   12   10   77 f   3.5304   0.6175   0.1298   0.0441   0.2115   0.0716   0.0801   0.0559   4.3462   0.8547   2.7146   0.8915 1.631557 1.235002 
1 1 1   12   11    0 o   88.988   2.1565   79.478   5.4138   79.478   5.4138   79.478   5.4138   88.988   3.0497   88.988   3.0497 0.000000 0.000000 
1 1 1   12   11    1 o  164.467   1.4842  270.483   4.8811  272.505   6.9853  268.554   6.8233  165.068   2.1159  163.867   2.0820 1.200592 2.968442 
1 1 1   12   11    2 o  303.084   1.8508  918.654   11.218  910.338   15.747  927.225   15.985  301.691   2.6099  304.476   2.6251 -2.785065 3.701665 
1 1 1   12   11    3 o  196.319   1.5716  385.646   6.1321  383.784   9.1897  387.140   8.2330  195.890   2.3456  196.747   2.0923 -0.8576050 3.143192 
1 1 1   12   11    4 o  558.452   2.8019  3119.96   31.294  3125.85   44.353  3114.12   44.161  558.977   3.9673  557.927   3.9576 1.049622 5.603753 
1 1 1   12   11    5 o  608.444   3.0371  3703.67   36.957  3684.31   51.979  3723.46   52.556  606.837   4.2827  610.051   4.3075 -3.213867 6.074255 
1 1 1   12   11    6 o  395.119   2.0759  1561.50   16.404  1568.23   23.304  1554.89   23.095  395.963   2.9427  394.276   2.9288 1.687347 4.151820 
1 1 1   12   11    7 o  362.401   2.1172  1313.65   15.345  1312.39   21.636  1314.93   21.768  362.226   2.9865  362.576   3.0018 -0.3505554 4.234406 
1 1 1   12   11    8 o   84.322   1.8628   71.116   3.1415   70.901   4.4405   71.331   4.4450   84.195   2.6370   84.450   2.6317 -0.2551880 3.725589 
1 1 1   12   11    9 o  172.278   1.4171  296.646   4.8759  300.219   7.1029  293.462   6.7052  173.258   2.0498  171.298   1.9572 1.959961 2.834127 
1 1 1   12   11   10 o  116.551   1.6304  135.500   3.7605  138.299   5.7784  133.443   4.9529  117.591   2.4570  115.510   2.1439 2.080612 3.260872 
1 1 1   12   11   11 o  231.868   1.5500  537.990   7.1630  541.260   9.7505  534.158   10.558  232.635   2.0957  231.101   2.2842 1.534027 3.099900 
1 1 1   12   11   12 o  470.986   2.5029  2218.89   23.575  2204.48   33.081  2233.77   33.605  469.432   3.5235  472.539   3.5557 -3.107056 5.005831 
1 1 1   12   11   13 o  343.622   1.8510  1181.01   12.721  1180.35   17.978  1181.68   18.001  343.526   2.6167  343.719   2.6186 -0.1936951 3.701919 
1 1 1   12   11   14 o  366.706   2.0281  1344.98   14.873  1354.29   21.177  1335.93   20.893  367.956   2.8777  365.455   2.8585 2.500977 4.056118 
1 1 1   12   11   15 o  639.804   3.6853  4094.23   46.814  4071.59   62.466  4123.24   70.709  637.823   4.8968  641.784   5.5088 -3.961121 7.370563 
1 1 1   12   11   16 o  124.552   1.8867  154.524   4.6364  159.041   7.2185  151.352   6.0491  126.092   2.8624  123.011   2.4587 3.080635 3.773420 
1 1 1   12   11   17 o  314.642   1.9819  991.623   12.418  975.597   18.356  1005.15   16.863  312.290   2.9389  316.995   2.6598 -4.704803 3.963789 
1 1 1   12   11   18 o  397.394   2.2416  1579.90   17.816  1572.99   25.122  1586.88   25.270  396.520   3.1678  398.267   3.1725 -1.746948 4.483235 
1 1 1   12   11   19 o  426.716   2.3269  1821.61   19.835  1817.57   27.379  1826.07   28.775  426.223   3.2118  427.208   3.3678 -0.9842834 4.653763 
1 1 1   12   11   20 o  369.257   2.3513  1364.08   17.363  1379.99   24.769  1348.70   24.348  371.373   3.3347  367.140   3.3158 4.233063 4.702696 
1 1 1   12   11   21 f  312.861   2.0727  978.558   12.830  974.173   16.931  984.472   19.665  312.050   2.7128  313.672   3.1346 -1.622498 4.145486 
1 1 1   12   11   22 o  109.664   1.5329  120.197   3.3450  119.290   4.5012  121.315   4.9990  109.204   2.0609  110.124   2.2697 -0.9197235 3.065774 
1 1 1   12   11   23 o  240.429   2.0198  579.026   9.6898  587.675   13.315  569.290   14.128  242.345   2.7472  238.513   2.9616 3.832718 4.039585 
1 1 1   12   11   24 o   73.794   1.6218   54.946   2.3729   61.086   3.2860   48.255   3.4302   78.142   2.1026   69.446   2.4697 8.695503 3.243518 
1 1 1   12   11   25 o   88.335   1.4150   78.124   2.4959   83.469   3.5392   72.837   3.5204   91.344   1.9373   85.326   2.0629 6.017677 2.829981 
1 1 1   12   11   26 o  252.147   1.5220  636.102   7.6751  638.941   10.855  633.264   10.853  252.710   2.1478  251.584   2.1570 1.125671 3.043927 
1 1 1   12   11   27 o  154.051   1.1142  237.254   3.4281  234.916   4.7142  239.878   4.9941  153.247   1.5381  154.855   1.6125 -1.607727 2.228435 
1 1 1   12   11   28 o  105.933   1.3711  111.814   2.8931  107.454   3.8903  117.209   4.3274  103.634   1.8769  108.232   1.9992 -4.598297 2.742171 
1 1 1   12   11   29 o  177.513   1.4486  315.144   5.1383  311.406   7.1002  319.254   7.4455  176.410   2.0124  178.615   2.0842 -2.204880 2.897203 
1 1 1   12   11   30 o   29.333   2.6396   8.6409   1.5457   8.2016   2.2131   9.0594   2.1598   28.601   3.8689   30.065   3.5919 -1.463907 5.279231 
1 1 1   12   11   31 o  169.325   1.0653  286.765   3.6063  284.190   5.0208  289.508   5.1833  168.541   1.4895  170.109   1.5235 -1.567780 2.130659 
1 1 1   12   11   32 o  181.332   1.0986  329.014   3.9841  331.819   5.6302  326.201   5.6385  182.107   1.5459  180.557   1.5614 1.549286 2.197200 
1 1 1   12   11   33 o  155.223   0.9522  240.827   2.9535  235.863   4.0760  246.314   4.2857  153.542   1.3273  156.904   1.3657 -3.362503 1.904445 
1 1 1   12   11   34 o  124.636   0.9032  155.559   2.2493  160.044   3.1438  150.856   3.2195  126.479   1.2428  122.792   1.3109 3.687241 1.806412 
1 1 1   12   11   35 o  114.538   0.8186  131.142   1.8726  129.376   2.5736  133.129   2.7298  113.720   1.1316  115.355   1.1832 -1.635422 1.637199 
1 1 1   12   11   36 o   63.233   0.8895   39.963   1.1154   39.667   1.4809   40.350   1.6955   62.966   1.1760   63.501   1.3350 -0.5347977 1.779074 
1 1 1   12   11   37 o   12.959   2.4801   1.7909   0.7469   2.7724   0.9672   0.3409   1.1756   16.354   3.0701   9.5643   3.8960 6.789989 4.960278 
1 1 1   12   11   38 o   97.965   0.8589   95.811   1.6795   99.417   2.4702   92.711   2.2903   99.674   1.2391   96.256   1.1897 3.417961 1.717806 
1 1 1   12   11   39 o   22.027   1.5175   4.8722   0.6548   4.9104   0.8468   4.8154   1.0328   22.139   1.9124   21.914   2.3566 0.2253742 3.034923 
1 1 1   12   11   40 o   44.100   0.7895   19.435   0.6836   19.324   0.8850   19.600   1.0764   43.947   1.0069   44.253   1.2162 -0.3063812 1.578918 
1 1 1   12   11   41 o   56.291   0.8658   31.664   0.8673   31.602   1.0159   31.831   1.6655   56.201   0.9038   56.381   1.4770 -0.1795006 1.731575 
1 1 1   12   11   42 o   39.457   0.7322   15.649   0.5724   16.128   0.7656   15.042   0.8618   40.147   0.9535   38.767   1.1115 1.380039 1.464439 
1 1 1   12   11   43 o   41.911   0.6652   17.442   0.5519   16.689   0.7236   18.488   0.8531   40.840   0.8859   42.981   0.9925 -2.141338 1.330350 
1 1 1   12   11   44 o  106.042   0.6612  112.519   1.4013  112.036   1.9434  113.042   2.0224  105.807   0.9184  106.278   0.9515 -0.4710770 1.322374 
1 1 1   12   11   45 o   15.467   1.5551   2.3061   0.4571   2.1110   0.5551   2.7169   0.8056   14.502   1.9140   16.432   2.4514 -1.930408 3.110159 
1 1 1   12   11   46 o   77.460   0.6977   60.042   1.0788   59.650   1.4791   60.487   1.5770   77.192   0.9581   77.727   1.0145 -0.5352325 1.395345 
1 1 1   12   11   47 o   46.715   0.7853   21.848   0.7321   21.709   1.0006   22.009   1.0738   46.558   1.0746   46.873   1.1454 -0.3149948 1.570612 
1 1 1   12   11   48 o   22.776   1.2947   5.1498   0.5850   4.3344   0.7835   6.1766   0.8792   20.761   1.8870   24.791   1.7733 -4.030308 2.589469 
1 1 1   12   11   49 o   41.330   0.7578   17.037   0.6237   16.313   0.8372   17.940   0.9349   40.351   1.0375   42.309   1.1048 -1.958759 1.515536 
1 1 1   12   11   50 o   79.842   0.6196   63.872   0.9889   64.568   1.3812   63.140   1.4166   80.290   0.8601   79.393   0.8921 0.8971252 1.239246 
1 1 1   12   11   51 o   22.977   1.0635   5.2799   0.4865   5.0056   0.6516   5.6256   0.7314   22.310   1.4603   23.643   1.5466 -1.333303 2.127074 
1 1 1   12   11   52 o   51.216   0.6348   26.362   0.6474   25.496   0.9524   27.106   0.8826   50.425   0.9443   52.007   0.8486 -1.581528 1.269591 
1 1 1   12   11   53 o   77.762   0.6285   60.660   0.9765   61.045   1.3536   60.241   1.4101   78.025   0.8674   77.498   0.9098 0.5265579 1.257002 
1 1 1   12   11   54 o   42.745   0.6032   18.351   0.5132   18.510   0.6942   18.159   0.7621   42.958   0.8080   42.533   0.8958 0.4241714 1.206399 
1 1 1   12   11   55 o   7.2828   1.8092   0.4439   0.3640   0.7948   0.4665  -0.1027   0.5822   8.6703   2.5327   5.8953   2.5843 2.774944 3.618463 
1 1 1   12   11   56 o   54.426   0.5022   29.727   0.5449   29.730   0.7417   29.723   0.8031   54.437   0.6813   54.415   0.7379 0.2165604E-01 1.004351 
1 1 1   12   11   57 o   12.455   1.1928   1.5468   0.2932   1.2925   0.3815   1.9140   0.4584   11.234   1.6977   13.675   1.6760 -2.440989 2.385655 
1 1 1   12   11   58 o   18.428   0.7791   3.4782   0.2832   3.7660   0.3813   3.1238   0.4231   19.311   0.9872   17.545   1.2057 1.765648 1.558271 
1 1 1   12   11   59 o   20.930   0.6912   4.4801   0.2744   4.5842   0.3404   4.2871   0.4636   21.323   0.7982   20.536   1.1286 0.7864227 1.382362 
1 1 1   12   11   60 o   13.677   0.8076   1.9141   0.2198   1.9854   0.2997   1.8312   0.3233   13.969   1.0727   13.384   1.2077 0.5841246 1.615281 
1 1 1   12   11   61 o   8.6256   1.1012   0.8312   0.1780   0.9979   0.2341   0.6028   0.2740   9.8606   1.1870   7.3906   1.8551 2.469939 2.202388 
1 1 1   12   11   62 o   4.6833   1.2552   0.1808   0.1602   0.1600   0.2110   0.2091   0.2463   4.4571   1.7004   4.9095   1.8469 -0.4523778 2.510418 
1 1 1   12   11   63 o   10.198   0.7499   1.0813   0.1520   1.1689   0.2105   0.9858   0.2199   10.655   0.9878   9.7419   1.1285 0.9125872 1.499734 
1 1 1   12   11   64 o   4.6669   1.1896   0.2168   0.1420   0.2052   0.1934   0.2304   0.2092   4.5593   1.6483   4.7746   1.7156 -0.2152925 2.379119 
1 1 1   12   11   65 o   6.8899   0.9621   0.5367   0.1285   0.6448   0.1757   0.4122   0.1885   7.8022   1.1257   5.9775   1.5605 1.824640 1.924134 
1 1 1   12   11   66 o   8.9742   0.6309   0.8515   0.1117   0.9321   0.1513   0.7550   0.1655   9.4853   0.7976   8.4631   0.9778 1.022195 1.261834 
1 1 1   12   11   67 o   12.446   0.3593   1.6356   0.0860   1.9611   0.1155   1.2307   0.1287   13.924   0.4146   10.968   0.5869 2.955860 0.7185267 
1 1 1   12   11   68 o   4.1235   0.9194   0.1995   0.0868   0.2406   0.1162   0.1474   0.1307   4.5320   1.2444   3.7150   1.3538 0.8169968 1.838863 
1 1 1   12   11   69 o   7.9994   0.4999   0.6797   0.0793   0.6379   0.1175   0.7147   0.1074   7.7392   0.7594   8.2595   0.6504 -0.5203061 0.9998785 
1 1 1   12   11   70 o   4.7150   0.7675   0.2611   0.0698   0.2705   0.1109   0.2550   0.0898   4.7251   1.1764   4.7049   0.9860 0.2029228E-01 1.534942 
1 1 1   12   11   71 o   7.2026   0.5404   0.5760   0.0745   0.6997   0.1007   0.4265   0.1107   8.1738   0.6158   6.2313   0.8881 1.942557 1.080708 
1 1 1   12   11   72 f   4.2800   0.7714   0.2233   0.0692   0.2925   0.0944   0.1432   0.1017   5.0605   0.9676   3.4996   1.2018 1.560883 1.542872 
1 1 1   12   11   73 o   3.1244   0.7184   0.0733   0.0695   0.2164   0.0926  -0.1114   0.1052   4.2725   1.0819   1.9763   0.9454 2.296180 1.436744 
1 1 1   12   11   74 o   2.1405   0.6746  -0.0135   0.0585  -0.0054   0.0833  -0.0214   0.0822   2.1955   0.9692   2.0855   0.9386 0.1099510 1.349225 
1 1 1   12   11   75 o   2.7092   0.7287   0.0682   0.0560   0.0308   0.0890   0.0928   0.0722   2.4946   1.0491   2.9238   1.0117 -0.4292378 1.457456 
1 1 1   12   11   76 o   2.0968   0.6434  -0.0001   0.0512  -0.0378   0.0796   0.0266   0.0669   1.9623   0.8974   2.2314   0.9223 -0.2690678 1.286885 
1 1 1   12   11   77 o   1.9459   0.6072  -0.0083   0.0456   0.0018   0.0710  -0.0153   0.0595   2.0880   0.9089   1.8038   0.8054 0.2841412 1.214415 
1 1 1   12   12    0 o  122.832   2.0385  151.143   7.0735  151.143   7.0735  151.143   7.0735  122.832   2.8829  122.832   2.8829 0.000000 0.000000 
1 1 1   12   12    1 o   61.157   2.5962   37.410   3.1751   37.729   4.5350   37.103   4.4467   61.413   3.6922   60.901   3.6508 0.5119324 5.192402 
1 1 1   12   12    2 o  532.801   2.8735  2840.08   30.591  2840.27   42.351  2839.89   44.234  532.824   3.9742  532.778   4.1513 0.4632568E-01 5.746925 
1 1 1   12   12    3 o  496.425   2.5246  2465.13   25.064  2477.72   35.658  2452.84   35.238  497.677   3.5824  495.173   3.5582 2.503845 5.049196 
1 1 1   12   12    4 o  224.193   1.8622  502.586   8.2885  503.856   12.511  501.592   11.065  224.443   2.7872  223.943   2.4705 0.4995422 3.724447 
1 1 1   12   12    5 o  718.062   3.5443  5159.82   50.900  5160.47   72.028  5159.16   71.940  718.107   5.0151  718.016   5.0096 0.9075928E-01 7.088567 
1 1 1   12   12    6 o  441.130   2.3234  1946.55   20.479  1946.88   29.619  1946.24   28.347  441.163   3.3569  441.097   3.2132 0.6600952E-01 4.646889 
1 1 1   12   12    7 o  412.252   2.3718  1697.21   19.396  1722.14   29.469  1678.16   25.762  414.910   3.5513  409.594   3.1449 5.316071 4.743614 
1 1 1   12   12    8 o  649.104   3.2192  4215.66   41.789  4188.86   58.682  4243.23   59.525  647.013   4.5348  651.195   4.5704 -4.182190 6.438414 
1 1 1   12   12    9 o  446.039   2.2939  1989.15   20.454  1957.79   28.432  2022.80   29.449  442.398   3.2134  449.680   3.2744 -7.282074 4.587733 
1 1 1   12   12   10 o  475.869   3.0595  2266.35   29.080  2275.23   40.151  2256.55   42.174  476.857   4.2100  474.881   4.4405 1.976166 6.118966 
1 1 1   12   12   11 o  416.001   2.4927  1734.27   20.685  1684.49   30.114  1778.74   28.463  410.332   3.6694  421.670   3.3750 -11.33762 4.985486 
1 1 1   12   12   12 o  439.293   2.4662  1930.20   21.662  1948.21   31.047  1913.12   30.239  441.287   3.5178  437.298   3.4575 3.989197 4.932471 
1 1 1   12   12   13 f  269.359   1.7991  725.164   9.6827  737.703   14.054  713.834   13.359  271.572   2.5876  267.145   2.5003 4.427307 3.598214 
1 1 1   12   12   14 o   74.873   2.4187   55.798   3.6125   51.806   4.9033   60.538   5.3427   71.960   3.4070   77.787   3.4342 -5.827721 4.837439 
1 1 1   12   12   15 o  143.303   1.6346  204.836   4.6709  212.422   6.9261  198.507   6.3259  145.729   2.3764  140.877   2.2452 4.851974 3.269249 
1 1 1   12   12   16 o  471.954   2.8401  2229.53   26.772  2220.60   38.837  2237.62   36.955  471.044   4.1224  472.865   3.9076 -1.821136 5.680112 
1 1 1   12   12   17 o  454.543   2.8478  2062.56   25.598  2102.05   39.430  2033.80   33.653  458.267   4.3021  450.818   3.7325 7.449860 5.695570 
1 1 1   12   12   18 o  130.964   1.5169  171.564   3.9728  174.706   5.6268  168.442   5.6101  132.160   2.1288  129.768   2.1616 2.391418 3.033839 
1 1 1   12   12   19 o  390.269   2.2040  1524.01   17.203  1525.11   24.320  1522.90   24.337  390.411   3.1146  390.128   3.1191 0.2826233 4.407942 
1 1 1   12   12   20 o  315.123   1.7550  993.163   11.059  1006.63   15.845  980.370   15.441  317.205   2.4976  313.041   2.4663 4.163696 3.510099 
1 1 1   12   12   21 o  192.072   1.3202  368.712   5.0298  366.617   6.6891  371.437   7.6297  191.448   1.7470  192.696   1.9797 -1.247421 2.640301 
1 1 1   12   12   22 o   94.878   1.3462   90.263   2.5451   92.959   3.4851   87.183   3.7255   96.401   1.8076   93.354   1.9953 3.046150 2.692370 
1 1 1   12   12   23 o  147.636   1.1836  217.530   3.4855  211.624   4.7343  224.521   5.1506  145.454   1.6274  149.818   1.7189 -4.364594 2.367114 
1 1 1   12   12   24 o   77.692   1.3672   60.635   2.1122   63.180   2.8751   57.652   3.1134   79.472   1.8089   75.912   2.0506 3.559868 2.734427 
1 1 1   12   12   25 o  126.739   1.1200  160.515   2.8375  165.998   4.0931  155.441   3.9371  128.821   1.5887  124.658   1.5792 4.163368 2.240019 
1 1 1   12   12   26 o  161.615   1.1487  261.407   3.7058  263.302   5.0972  259.283   5.3973  162.238   1.5709  160.992   1.6763 1.246613 2.297305 
1 1 1   12   12   27 o  105.143   1.1152  110.450   2.3426  107.669   3.2252  113.556   3.4083  103.744   1.5544  106.542   1.5995 -2.797348 2.230381 
1 1 1   12   12   28 o   71.663   1.3487   51.410   1.9315   50.762   2.7788   52.016   2.6865   71.225   1.9507   72.101   1.8630 -0.8761978 2.697445 
1 1 1   12   12   29 o  186.016   1.1500  346.190   4.2785  348.098   6.0606  344.296   6.0409  186.527   1.6246  185.505   1.6282 1.021683 2.300096 
1 1 1   12   12   30 o   99.636   0.9767   99.295   1.9456  102.936   2.7723   95.761   2.7310  101.437   1.3665   97.836   1.3957 3.600182 1.953309 
1 1 1   12   12   31 o   53.881   1.3673   29.263   1.4630   26.017   2.1098   32.270   2.0305   50.979   2.0693   56.784   1.7879 -5.804752 2.734695 
1 1 1   12   12   32 o   30.762   1.9617   9.5102   1.2019   9.8259   1.6433   9.1471   1.7623   31.316   2.6238   30.208   2.9169 1.107979 3.923346 
1 1 1   12   12   33 o   55.501   1.1291   30.855   1.2516   31.422   1.7347   30.239   1.8077   56.035   1.5479   54.967   1.6443 1.067638 2.258255 
1 1 1   12   12   34 o   17.936   2.5289   3.3539   0.8744   3.6177   1.1424   2.9810   1.3586   18.991   3.0077   16.881   4.0664 2.110031 5.057865 
1 1 1   12   12   35 f  113.806   0.8508  129.484   1.9336  127.786   2.6537  131.404   2.8231  113.013   1.1741  114.599   1.2317 -1.585678 1.701645 
1 1 1   12   12   36 o   35.401   1.2882   12.736   0.8729   13.233   1.0985   11.885   1.4378   36.359   1.5106   34.443   2.0872 1.916656 2.576487 
1 1 1   12   12   37 o   44.467   0.9349   19.717   0.8208   19.352   1.0734   20.230   1.2737   43.976   1.2204   44.957   1.4165 -0.9817581 1.869765 
1 1 1   12   12   38 f   26.998   1.3835   7.2226   0.7255   6.9792   0.9152   7.6344   1.1904   26.398   1.7334   27.598   2.1567 -1.199989 2.766937 
1 1 1   12   12   39 o   63.107   0.7661   39.825   0.9660   40.416   1.4018   39.290   1.3329   63.552   1.1029   62.661   1.0636 0.8904495 1.532183 
1 1 1   12   12   40 o   86.285   0.7637   74.374   1.3167   77.577   1.9139   71.496   1.8143   88.045   1.0869   84.524   1.0733 3.520439 1.527486 
1 1 1   12   12   41 o   89.406   0.6551   79.832   1.1685   78.013   1.5887   81.975   1.7246   88.300   0.8996   90.511   0.9527 -2.211418 1.310291 
1 1 1   12   12   42 o   64.326   0.6226   41.398   0.7992   41.310   1.0941   41.498   1.1703   64.255   0.8514   64.398   0.9086 -0.1433182 1.245160 
1 1 1   12   12   43 o   70.613   0.6152   49.906   0.8671   50.043   1.1905   49.751   1.2656   70.718   0.8417   70.509   0.8975 0.2094879 1.230401 
1 1 1   12   12   44 o   45.661   0.6190   20.889   0.5624   21.100   0.7603   20.633   0.8359   45.919   0.8279   45.404   0.9205 0.5149727 1.238016 
1 1 1   12   12   45 o   87.391   0.5891   76.396   1.0291   75.424   1.4267   77.451   1.4857   86.813   0.8217   87.970   0.8445 -1.156517 1.178260 
1 1 1   12   12   46 o   25.888   0.7452   6.7260   0.3843   6.8846   0.5239   6.5414   0.5653   26.221   0.9990   25.556   1.1060 0.6658325 1.490402 
1 1 1   12   12   47 o   72.154   0.6048   52.535   0.8521   54.149   1.1019   50.134   1.3440   73.554   0.7491   70.755   0.9498 2.798546 1.209617 
1 1 1   12   12   48 o   20.432   1.3720   4.1724   0.5584   3.8761   0.7496   4.5417   0.8369   19.625   1.9097   21.239   1.9703 -1.613808 2.743913 
1 1 1   12   12   49 o   12.601   2.1256   1.6610   0.5275   1.4320   0.7082   1.9463   0.7905   11.639   3.0180   13.564   2.9942 -1.925371 4.251282 
1 1 1   12   12   50 o   34.744   0.8242   12.161   0.5681   12.518   0.7632   11.717   0.8508   35.327   1.0801   34.161   1.2452 1.166458 1.648419 
1 1 1   12   12   51 o   37.915   0.8042   14.430   0.6062   14.436   0.9079   14.426   0.8144   37.913   1.1973   37.916   1.0739 -0.2899170E-02 1.608354 
1 1 1   12   12   52 o   77.558   0.5939   60.318   0.9210   61.621   1.2978   58.997   1.3071   78.405   0.8276   76.712   0.8519 1.693146 1.187768 
1 1 1   12   12   53 o   27.292   0.8624   7.4280   0.4629   7.1272   0.5970   7.8816   0.7330   26.620   1.1213   27.964   1.3106 -1.344145 1.724821 
1 1 1   12   12   54 o   9.8693   1.9135   1.0114   0.3856   0.8350   0.4997   1.2709   0.6061   8.8937   2.6289   10.845   2.7813 -1.951015 3.827059 
1 1 1   12   12   55 o   7.9458   1.8570   0.6310   0.3415   0.5607   0.4567   0.7199   0.5142   7.5367   2.5479   8.3548   2.7023 -0.8181295 3.714035 
1 1 1   12   12   56 o   21.331   0.7881   4.5962   0.3352   4.5975   0.4567   4.5948   0.4935   21.343   1.0700   21.320   1.1573 0.2287102E-01 1.576158 
1 1 1   12   12   57 o   33.520   0.5445   11.298   0.3559   11.290   0.4552   11.311   0.5707   33.525   0.6790   33.514   0.8514 0.1094818E-01 1.088988 
1 1 1   12   12   58 o   24.354   0.5923   6.0019   0.2876   6.3953   0.4006   5.5838   0.4130   25.190   0.7952   23.518   0.8781 1.672405 1.184655 
1 1 1   12   12   59 o   21.271   0.6577   4.6553   0.2721   4.9487   0.3534   4.2278   0.4266   22.143   0.7980   20.399   1.0456 1.743685 1.315350 
1 1 1   12   12   60 o   16.468   0.7395   2.7791   0.2422   3.0044   0.3357   2.5346   0.3498   17.188   0.9767   15.748   1.1106 1.439630 1.478944 
1 1 1   12   12   61 o   16.012   0.5818   2.6224   0.1820   2.7111   0.2362   2.4925   0.2858   16.375   0.7211   15.649   0.9132 0.7257767 1.163560 
1 1 1   12   12   62 o   5.6254   1.3146   0.3409   0.1741   0.4051   0.2424   0.2725   0.2503   6.0235   1.8414   5.2273   1.8766 0.7962413 2.629152 
1 1 1   12   12   63 o   5.7851   1.2014   0.3764   0.1482   0.3398   0.2033   0.4178   0.2165   5.5101   1.6868   6.0600   1.7110 -0.5498919 2.402737 
1 1 1   12   12   64 o   11.299   0.5495   1.3179   0.1219   1.3521   0.1592   1.2695   0.1894   11.507   0.6919   11.091   0.8538 0.4166975 1.098990 
1 1 1   12   12   65 o   14.270   0.3863   2.1011   0.1059   2.1958   0.1343   1.9453   0.1723   14.736   0.4556   13.804   0.6241 0.9321661 0.7726869 
1 1 1   12   12   66 o   5.1025   0.9807   0.3019   0.1021   0.3006   0.1355   0.3036   0.1553   5.1139   1.3174   5.0910   1.4532 0.2284575E-01 1.961395 
1 1 1   12   12   67 o   3.4599   0.9293   0.1116   0.0901   0.1441   0.1247   0.0762   0.1303   3.6917   1.3245   3.2282   1.3040 0.4635098 1.858680 
1 1 1   12   12   68 f   3.2090   0.9323   0.0782   0.0959   0.0739   0.1423   0.0818   0.1299   3.2246   1.3397   3.1934   1.2969 0.3123736E-01 1.864637 
1 1 1   12   12   69 o   5.1713   0.7276   0.2890   0.0702   0.3997   0.1204   0.2321   0.0863   5.8614   1.0668   4.4813   0.9897 1.380107 1.455154 
1 1 1   12   12   70 o   4.0480   0.9360   0.1806   0.0752   0.1601   0.0844   0.2589   0.1653   3.6836   1.0776   4.4124   1.5307 -0.7287593 1.871959 
1 1 1   12   12   71 o   4.0096   0.9192   0.1992   0.0840   0.1938   0.1164   0.2050   0.1215   3.9633   1.2862   4.0560   1.3137 -0.9268570E-01 1.838499 
1 1 1   12   12   72 o   7.6283   0.4530   0.6300   0.0665   0.7091   0.0872   0.5199   0.1029   8.2789   0.5266   6.9777   0.7372 1.301207 0.9059430 
1 1 1   12   12   73 o   2.3496   0.7371  -0.0247   0.0738   0.0448   0.0949  -0.1308   0.1173   2.6481   1.0966   2.0512   0.9853 0.5968959 1.474234 
1 1 1   12   12   74 o   4.4113   0.6418   0.2376   0.0568   0.3443   0.0766   0.1070   0.0848   5.7094   0.6705   3.1132   1.0946 2.596250 1.283583 
1 1 1   12   12   75 o   5.2633   0.5473   0.3051   0.0548   0.2742   0.0842   0.3278   0.0722   4.9453   0.8830   5.5814   0.6470 -0.6360488 1.094662 
1 1 1   12   12   76 o   2.5435   0.6770   0.0599   0.0472   0.0721   0.0653   0.0467   0.0682   2.6628   0.9586   2.4242   0.9563 0.2386396 1.354037 
1 1 1   12   13    0 o  853.695   4.1898  7293.11  101.156  7293.11  101.156  7293.11  101.156  853.695   5.9252  853.695   5.9252 0.000000 0.000000 
1 1 1   12   13    1 o  196.132   1.5069  385.030   5.8921  380.925   8.6642  388.561   8.0365  195.158   2.2198  197.106   2.0386 -1.948975 3.013884 
1 1 1   12   13    2 o  475.869   2.8152  2266.61   26.659  2275.07   35.980  2256.30   39.696  476.867   3.7726  474.871   4.1796 1.995667 5.630403 
1 1 1   12   13    3 o  244.276   1.5924  596.772   7.7796  601.289   11.058  592.344   10.947  245.191   2.2549  243.361   2.2491 1.830399 3.184861 
1 1 1   12   13    4 o  139.850   1.7458  195.522   4.8808  198.705   7.0302  192.561   6.7816  140.948   2.4939  138.753   2.4438 2.195816 3.491646 
1 1 1   12   13    5 o  436.075   2.3505  1902.32   20.500  1900.19   28.956  1904.47   29.028  435.830   3.3219  436.320   3.3264 -0.4901123 4.701062 
1 1 1   12   13    6 o  359.978   2.2336  1297.63   15.985  1283.74   23.878  1308.91   21.519  358.224   3.3328  361.732   2.9744 -3.507996 4.467106 
1 1 1   12   13    7 o  461.943   2.7248  2134.75   25.170  2150.01   35.988  2120.15   35.215  463.557   3.8817  460.329   3.8250 3.227692 5.449586 
1 1 1   12   13    8 o  166.787   2.0364  277.218   6.7213  285.306   10.347  271.314   8.8408  168.880   3.0633  164.694   2.6840 4.186630 4.072807 
1 1 1   12   13    9 f  391.149   2.3605  1530.66   18.466  1527.41   26.210  1533.88   26.020  390.734   3.3539  391.563   3.3226 -0.8283691 4.721100 
1 1 1   12   13   10 o  647.959   4.1991  4203.98   54.408  4237.28   77.751  4172.01   76.164  650.468   5.9765  645.450   5.9001 5.017334 8.398204 
1 1 1   12   13   11 o  271.694   1.8291  738.098   9.9362  749.361   14.271  727.501   13.843  273.704   2.6070  269.684   2.5665 4.020447 3.658293 
1 1 1   12   13   12 o  251.808   1.7403  634.250   8.7646  634.100   12.382  634.400   12.408  251.779   2.4589  251.838   2.4635 -0.5937195E-01 3.480669 
1 1 1   12   13   13 o  400.523   2.3960  1604.45   19.187  1627.70   27.568  1582.60   26.720  403.335   3.4175  397.711   3.3592 5.623932 4.792047 
1 1 1   12   13   14 o  164.077   1.7791  269.172   5.8134  270.685   8.6395  267.921   7.8587  164.496   2.6260  163.659   2.4009 0.8371124 3.558180 
1 1 1   12   13   15 o  397.572   2.2582  1581.22   17.953  1564.62   25.138  1598.49   25.649  395.445   3.1785  399.700   3.2085 -4.255219 4.516311 
1 1 1   12   13   16 o  268.559   1.7098  721.637   9.1766  725.505   12.751  717.481   13.216  269.307   2.3674  267.810   2.4675 1.497284 3.419554 
1 1 1   12   13   17 o  309.688   1.8397  960.343   11.356  948.904   16.710  970.158   15.479  307.967   2.7130  311.409   2.4854 -3.442078 3.679321 
1 1 1   12   13   18 o  133.422   1.5216  178.103   4.0305  177.871   6.0765  178.286   5.3858  133.342   2.2786  133.503   2.0171 -0.1613770 3.043102 
1 1 1   12   13   19 o  155.968   1.3196  243.015   4.0975  240.098   5.5211  246.592   6.1136  154.930   1.7818  157.007   1.9469 -2.076996 2.639212 
1 1 1   12   13   20 o  108.848   1.3103  118.547   2.8518  121.291   4.0236  115.777   4.0425  110.115   1.8270  107.582   1.8788 2.532997 2.620648 
1 1 1   12   13   21 o  171.711   1.2980  295.590   4.4360  302.043   6.0216  287.933   6.5597  173.768   1.7327  169.654   1.9333 4.113846 2.596079 
1 1 1   12   13   22 o  121.232   1.5607  147.348   3.6431  145.939   6.0167  148.163   4.5777  120.765   2.4911  121.699   1.8807 -0.9339294 3.121307 
1 1 1   12   13   23 o  215.539   1.4226  464.765   6.0449  464.630   7.9086  464.956   9.3748  215.510   1.8349  215.568   2.1744 -0.5802917E-01 2.845157 
1 1 1   12   13   24 o  166.233   1.1143  276.209   3.6972  273.145   5.0567  279.728   5.4194  165.245   1.5300  167.221   1.6204 -1.976242 2.228643 
1 1 1   12   13   25 o  221.785   1.2511  492.024   5.5486  487.681   7.7575  496.574   7.9395  220.783   1.7568  222.786   1.7819 -2.002548 2.502280 
1 1 1   12   13   26 o  111.668   0.9861  124.743   2.2020  125.072   3.0857  124.402   3.1432  111.818   1.3798  111.517   1.4093 0.3006821 1.972295 
1 1 1   12   13   27 o   73.932   1.2556   54.703   1.8457   54.571   2.7625   54.810   2.4806   73.849   1.8704   74.015   1.6757 -0.1659012 2.511230 
1 1 1   12   13   28 o   49.477   1.6258   24.399   1.5864   25.143   2.4738   23.879   2.0676   50.111   2.4683   48.843   2.1165 1.267460 3.251519 
1 1 1   12   13   29 o   73.653   0.9956   54.355   1.4643   56.587   2.0454   52.008   2.0974   75.207   1.3598   72.098   1.4545 3.109032 1.991168 
1 1 1   12   13   30 o  176.858   1.1295  313.069   3.9900  311.709   5.7876  314.301   5.5082  176.488   1.6397  177.227   1.5540 -0.7389526 2.259063 
1 1 1   12   13   31 o  185.127   1.1102  342.791   4.1088  337.310   5.7106  348.675   5.9163  183.594   1.5552  186.659   1.5848 -3.064880 2.220415 
1 1 1   12   13   32 o   65.368   1.0047   42.754   1.3131   42.615   1.8331   42.901   1.8820   65.260   1.4045   65.477   1.4371 -0.2173157 2.009465 
1 1 1   12   13   33 o   54.873   1.0229   30.125   1.1167   30.062   1.5030   30.203   1.6684   54.811   1.3711   54.935   1.5185 -0.1237335 2.045898 
1 1 1   12   13   34 o   36.321   1.4243   13.198   1.0330   12.964   1.4156   13.466   1.5107   35.978   1.9673   36.665   2.0601 -0.6870079 2.848614 
1 1 1   12   13   35 o  229.380   1.4268  527.251   6.5421  521.128   9.3705  533.074   9.1378  228.073   2.0543  230.687   1.9806 -2.614075 2.853542 
1 1 1   12   13   36 o   96.071   0.8473   92.327   1.6261   91.748   2.2424   92.971   2.3615   95.754   1.1709   96.387   1.2250 -0.6331100 1.694593 
1 1 1   12   13   37 o  114.808   0.7979  131.888   1.8314  131.576   2.5554  132.218   2.6260  114.670   1.1142  114.947   1.1423 -0.2772903 1.595718 
1 1 1   12   13   38 o   87.023   0.7267   75.715   1.2612   74.963   1.7167   76.597   1.8591   86.556   0.9917   87.490   1.0625 -0.9341507 1.453368 
1 1 1   12   13   39 o  106.447   0.8333  113.231   1.7492  112.346   2.2861  114.481   2.7167  105.953   1.0788  106.940   1.2702 -0.9868088 1.666503 
1 1 1   12   13   40 o  104.417   0.7219  108.609   1.5000  104.429   2.0072  113.896   2.2576  102.155   0.9824  106.679   1.0581 -4.524231 1.443870 
1 1 1   12   13   41 o   38.263   0.8477   14.759   0.6354   15.192   0.8263   14.132   0.9938   38.959   1.0604   37.566   1.3228 1.393627 1.695400 
1 1 1   12   13   42 o   46.356   0.7112   21.392   0.6511   20.802   0.8507   22.228   1.0118   45.591   0.9329   47.121   1.0736 -1.530640 1.422324 
1 1 1   12   13   43 o   52.933   0.7289   28.040   0.7715   28.549   1.1049   27.556   1.0778   53.401   1.0346   52.465   1.0271 0.9362526 1.457830 
1 1 1   12   13   44 o   75.986   0.5947   57.777   0.9025   57.603   1.2430   57.972   1.3125   75.867   0.8192   76.106   0.8623 -0.2393036 1.189341 
1 1 1   12   13   45 o   46.049   0.7397   21.229   0.6809   20.999   0.9471   21.475   0.9797   45.792   1.0342   46.306   1.0578 -0.5139351 1.479333 
1 1 1   12   13   46 o   47.534   0.5419   22.607   0.5136   22.492   0.6992   22.741   0.7570   47.405   0.7375   47.664   0.7941 -0.2586899 1.083752 
1 1 1   12   13   47 o   66.332   0.5787   44.175   0.7616   43.023   1.1439   45.093   1.0206   65.548   0.8726   67.117   0.7603 -1.568947 1.157360 
1 1 1   12   13   48 o   8.4483   1.7817   0.7273   0.3233   0.6602   0.4396   0.8063   0.4771   8.0703   2.4826   8.8263   2.5561 -0.7559862 3.563312 
1 1 1   12   13   49 o   6.3264   2.0049  -0.3869   0.5411  -0.0235   0.7118  -0.8845   0.8330   6.8016   2.9178   5.8512   2.7505 0.9503775 4.009823 
1 1 1   12   13   50 o   33.693   0.8327   11.413   0.5517   11.478   0.7187   11.320   0.8608   33.823   1.0624   33.563   1.2824 0.2600021 1.665318 
1 1 1   12   13   51 o   40.655   0.6745   16.504   0.5436   16.032   0.7180   17.138   0.8322   39.984   0.8978   41.326   1.0069 -1.341969 1.349006 
1 1 1   12   13   52 o   46.243   0.6212   21.460   0.5569   21.464   0.7057   21.452   0.9066   46.269   0.7626   46.216   0.9808 0.5244446E-01 1.242413 
1 1 1   12   13   53 o   29.687   0.7434   8.8654   0.4335   8.8680   0.5628   8.8617   0.6799   29.709   0.9472   29.666   1.1460 0.4303360E-01 1.486753 
1 1 1   12   13   54 o   39.696   0.6063   15.848   0.4786   15.974   0.6450   15.695   0.7141   39.882   0.8086   39.510   0.9037 0.3712997 1.212645 
1 1 1   12   13   55 o   10.356   1.6985   1.1429   0.3440   0.9709   0.4560   1.3701   0.5241   9.4594   2.4043   11.252   2.3997 -1.792797 3.396906 
1 1 1   12   13   56 o   17.419   1.0187   3.1806   0.3443   3.7991   0.4688   2.4565   0.5073   19.358   1.2108   15.479   1.6386 3.879052 2.037384 
1 1 1   12   13   57 o   23.386   0.7016   5.5035   0.3268   5.2251   0.4388   5.8502   0.4897   22.733   0.9651   24.039   1.0186 -1.306410 1.403164 
1 1 1   12   13   58 o   16.248   0.9140   2.6987   0.2964   2.7654   0.4349   2.6408   0.4051   16.426   1.3239   16.070   1.2604 0.3560009 1.827932 
1 1 1   12   13   59 o   7.1617   1.6415   0.5495   0.2732   0.4133   0.3848   0.6881   0.3880   6.4796   2.3268   7.8438   2.3160 -1.364213 3.283009 
1 1 1   12   13   60 o   29.368   0.4076   8.6821   0.2393   8.6390   0.3327   8.7284   0.3444   29.296   0.5678   29.441   0.5850 -0.1453705 0.8151832 
1 1 1   12   13   61 o   10.326   0.8395   1.0993   0.1698   0.8247   0.2301   1.4276   0.2516   8.8836   1.2950   11.769   1.0687 -2.885453 1.679008 
1 1 1   12   13   62 o   12.231   0.6370   1.5402   0.1554   1.6059   0.2154   1.4688   0.2245   12.518   0.8603   11.944   0.9396 0.5740519 1.273972 
1 1 1   12   13   63 o   2.9040   0.9581  -0.2026   0.1419  -0.3596   0.1980  -0.0369   0.2034   2.4341   1.1941   3.3739   1.4986 -0.9397960 1.916174 
1 1 1   12   13   64 o   6.6165   0.9453   0.4991   0.1236   0.7367   0.1766   0.2706   0.1732   8.3478   1.0577   4.8853   1.5671 3.462529 1.890613 
1 1 1   12   13   65 o   10.635   0.4841   1.1638   0.1022   1.1675   0.1368   1.1592   0.1539   10.673   0.6407   10.598   0.7259 0.7437325E-01 0.9682194 
1 1 1   12   13   66 o   4.1194   0.9868   0.1899   0.0972   0.2153   0.1386   0.1654   0.1364   4.3238   1.4036   3.9151   1.3875 0.4086878 1.973639 
1 1 1   12   13   67 o   4.5627   1.0070   0.2612   0.1032   0.2025   0.1709   0.2949   0.1295   4.1677   1.5443   4.9578   1.2927 -0.7901053 2.013907 
1 1 1   12   13   68 o   5.7542   0.9432   0.4301   0.0902   0.3737   0.2076   0.4432   0.1001   5.0889   1.7178   6.4194   0.7798 -1.330544 1.886497 
1 1 1   12   13   69 o   2.7252   0.8415   0.0080   0.0818  -0.0253   0.0997   0.0765   0.1430   2.2717   1.0273   3.1786   1.3330 -0.9069188 1.682930 
1 1 1   12   13   70 o   4.5579   0.9168   0.2605   0.0875   0.2664   0.1264   0.2550   0.1213   4.5983   1.3106   4.5175   1.2824 0.8079815E-01 1.833637 
1 1 1   12   13   71 o   3.0344   0.8677   0.0583   0.0848   0.1486   0.1279  -0.0124   0.1132   3.5911   1.3351   2.4777   1.1087 1.113430 1.735445 
1 1 1   12   13   72 o   4.3623   0.8054   0.2287   0.0710   0.2311   0.1033   0.2266   0.0977   4.3710   1.1612   4.3535   1.1164 0.1751375E-01 1.610808 
1 1 1   12   13   73 o   4.6405   0.7010   0.2469   0.0645   0.3049   0.0921   0.1909   0.0904   5.2764   0.8728   4.0047   1.0972 1.271742 1.402032 
1 1 1   12   13   74 o   2.4989   0.7207   0.0107   0.0615   0.1047   0.0934  -0.0612   0.0817   3.1245   1.1441   1.8734   0.8769 1.251034 1.441442 
1 1 1   12   13   75 o   2.7886   0.7302   0.0751   0.0542   0.1002   0.0817   0.0553   0.0725   3.0356   1.0737   2.5417   0.9900 0.4938853 1.460466 
1 1 1   12   14    0 o  123.994   2.0295  154.018   7.1092  154.018   7.1092  154.018   7.1092  123.994   2.8702  123.994   2.8702 0.000000 0.000000 
1 1 1   12   14    1 o  566.485   3.3780  3207.18   38.135  3156.47   51.605  3268.18   56.604  561.580   4.5946  571.390   4.9532 -9.809875 6.756096 
1 1 1   12   14    2 o  337.404   2.1128  1138.74   14.254  1143.40   20.394  1134.29   19.931  338.079   3.0162  336.730   2.9595 1.348358 4.225614 
1 1 1   12   14    3 o  288.246   2.0911  831.952   12.038  814.025   17.380  848.484   16.690  285.255   3.0464  291.237   2.8653 -5.981689 4.182184 
1 1 1   12   14    4 f  270.821   2.3331  729.676   12.455  757.449   19.488  710.497   16.194  275.144   3.5413  266.499   3.0383 8.645294 4.666112 
1 1 1   12   14    5 o  167.703   1.9342  281.587   6.4485  283.673   8.6743  279.009   9.6412  168.402   2.5755  167.005   2.8865 1.396301 3.868451 
1 1 1   12   14    6 o  323.050   2.6715  1042.02   16.199  1050.81   28.368  1037.77   19.733  324.023   4.3775  322.076   3.0634 1.947235 5.342924 
1 1 1   12   14    7 o  505.679   3.2410  2554.43   32.620  2610.60   48.816  2509.10   43.847  510.671   4.7796  500.688   4.3787 9.983063 6.482059 
1 1 1   12   14    8 o  342.890   2.3492  1174.74   16.040  1159.57   21.635  1193.26   23.904  340.442   3.1775  345.338   3.4609 -4.895538 4.698305 
1 1 1   12   14    9 o  147.149   3.2027  221.407   7.8544  225.331   8.9556  208.329   16.349  150.077   2.9837  144.222   5.6682 5.855499 6.405489 
1 1 1   12   14   10 o  196.026   1.7505  384.363   6.8617  375.026   9.6646  393.854   9.7438  193.625   2.4957  198.427   2.4553 -4.801834 3.500974 
1 1 1   12   14   11 o  241.871   1.7962  586.250   8.6676  567.984   12.590  602.708   11.951  238.279   2.6418  245.462   2.4344 -7.182678 3.592403 
1 1 1   12   14   12 o  401.240   2.2776  1610.86   18.277  1616.28   25.946  1605.52   25.749  401.909   3.2279  400.571   3.2141 1.338165 4.555172 
1 1 1   12   14   13 o  160.680   1.5575  256.502   4.9108  249.524   6.3185  267.147   7.8042  157.943   2.0003  163.417   2.3878 -5.473923 3.114914 
1 1 1   12   14   14 o  104.250   1.6692  108.652   3.4792  105.800   4.8466  111.685   4.9974  102.839   2.3564  105.661   2.3648 -2.821434 3.338428 
1 1 1   12   14   15 o  413.470   2.2141  1710.71   18.308  1721.86   26.105  1699.91   25.682  414.795   3.1467  412.145   3.1157 2.649902 4.428222 
1 1 1   12   14   16 o  269.750   1.5836  727.951   8.5433  730.763   12.124  725.177   12.040  270.268   2.2430  269.233   2.2360 1.034637 3.167153 
1 1 1   12   14   17 f  181.857   1.3553  330.834   4.9291  330.924   6.9436  330.741   6.9982  181.882   1.9088  181.831   1.9244 0.5073547E-01 2.710502 
1 1 1   12   14   18 o  176.809   1.2651  312.598   4.4726  318.188   6.4070  307.284   6.2465  178.350   1.7962  175.268   1.7820 3.082184 2.530178 
1 1 1   12   14   19 o  265.954   1.5347  706.956   8.1571  690.625   11.273  724.905   11.818  262.735   2.1454  269.173   2.1952 -6.438629 3.069456 
1 1 1   12   14   20 o  151.050   1.1752  227.991   3.5479  234.775   5.1318  221.779   4.9105  153.200   1.6749  148.900   1.6489 4.300003 2.350337 
1 1 1   12   14   21 o   76.099   1.5634   58.169   2.3222   58.995   2.9864   56.905   3.6930   76.790   1.9445   75.408   2.4487 1.382652 3.126873 
1 1 1   12   14   22 o  162.673   1.2506  264.499   4.0630  260.514   5.5792  268.998   5.9286  161.371   1.7287  163.975   1.8078 -2.603546 2.501271 
1 1 1   12   14   23 o   27.466   3.0449   7.7331   1.6161   6.4873   2.2904   8.9682   2.2806   25.018   4.7493   29.914   3.8120 -4.895792 6.089877 
1 1 1   12   14   24 o  135.637   1.1164  183.083   3.0019  191.088   4.5993  177.142   3.9622  138.203   1.6640  133.070   1.4888 5.132675 2.232759 
1 1 1   12   14   25 o   63.882   1.4184   40.575   1.7902   42.483   2.7828   39.228   2.3383   65.152   2.1357   62.612   1.8673 2.539272 2.836870 
1 1 1   12   14   26 o  252.147   1.4533  636.254   7.3167  637.714   10.663  634.955   10.058  252.414   2.1123  251.880   1.9966 0.5342560 2.906556 
1 1 1   12   14   27 o  180.492   1.1506  326.101   4.1518  331.724   5.8219  320.282   5.9224  182.078   1.5987  178.906   1.6552 3.171677 2.301203 
1 1 1   12   14   28 o  198.122   1.2276  392.934   4.8464  393.996   6.5824  391.676   7.1620  198.421   1.6587  197.822   1.8102 0.5990448 2.455229 
1 1 1   12   14   29 o   57.621   1.1143   33.188   1.2792   32.809   1.7304   33.644   1.8996   57.261   1.5110   57.981   1.6381 -0.7207756 2.228591 
1 1 1   12   14   30 o  123.550   0.9321  152.729   2.3032  151.523   3.2541  153.939   3.2605  123.061   1.3221  124.039   1.3143 -0.9775848 1.864252 
1 1 1   12   14   31 o   64.705   0.9619   41.961   1.2410   42.875   1.7014   40.922   1.8141   65.461   1.2995   63.949   1.4184 1.511738 1.923711 
1 1 1   12   14   32 o   65.869   0.9847   43.283   1.2942   45.313   1.9117   41.565   1.7584   67.289   1.4205   64.448   1.3642 2.840576 1.969463 
1 1 1   12   14   33 o  108.656   0.8480  118.116   1.8426  116.989   2.5837  119.282   2.6286  108.129   1.1947  109.183   1.2038 -1.054382 1.696004 
1 1 1   12   14   34 o  148.353   0.9371  220.244   2.7799  219.573   3.8885  220.944   3.9758  148.123   1.3126  148.582   1.3379 -0.4595490 1.874267 
1 1 1   12   14   35 o  127.543   0.8936  162.543   2.2752  158.918   3.1086  166.725   3.3389  126.016   1.2334  129.070   1.2934 -3.053467 1.787269 
1 1 1   12   14   36 o   78.892   0.8966   62.456   1.3943   63.284   1.8300   61.311   2.1526   79.523   1.1506   78.261   1.3753 1.261986 1.793125 
1 1 1   12   14   37 o   49.555   0.9684   24.595   0.9542   24.679   1.2836   24.491   1.4266   49.653   1.2926   49.457   1.4423 0.1960945 1.936706 
1 1 1   12   14   38 o  142.179   0.9119  202.325   2.5912  201.206   3.5925  203.539   3.7409  141.771   1.2670  142.586   1.3118 -0.8141632 1.823790 
1 1 1   12   14   39 o   96.379   0.7677   92.862   1.4747   91.700   1.9990   94.251   2.1845   95.721   1.0442   97.037   1.1256 -1.315773 1.535324 
1 1 1   12   14   40 o   57.573   0.6862   32.881   0.7789   31.533   1.0106   34.855   1.2226   56.135   0.9002   59.012   1.0359 -2.876572 1.372363 
1 1 1   12   14   41 o   55.654   0.7238   30.993   0.8054   31.468   1.1558   30.544   1.1229   56.068   1.0307   55.240   1.0164 0.8288651 1.447523 
1 1 1   12   14   42 o   40.460   0.7416   16.333   0.5893   16.097   0.7618   16.685   0.9300   40.101   0.9498   40.818   1.1393 -0.7169304 1.483245 
1 1 1   12   14   43 o   43.096   0.6741   18.460   0.5728   17.843   0.7441   19.358   0.8972   42.222   0.8812   43.971   1.0203 -1.749050 1.348139 
1 1 1   12   14   44 o   88.147   0.6313   77.713   1.1125   75.432   1.5449   80.169   1.6034   86.805   0.8899   89.488   0.8958 -2.683258 1.262689 
1 1 1   12   14   45 o   54.394   0.6100   29.625   0.6635   29.778   0.9317   29.467   0.9450   54.538   0.8542   54.251   0.8709 0.2870026 1.219916 
1 1 1   12   14   46 f   63.379   0.5517   40.232   0.6963   40.429   0.9427   39.996   1.0328   63.553   0.7416   63.205   0.8170 0.3481674 1.103442 
1 1 1   12   14   47 f   10.723   2.1403   1.1957   0.4684   1.2149   0.7688   1.1843   0.5907   10.846   3.2724   10.601   2.7596 0.2456331 4.280653 
1 1 1   12   14   48 o   15.210   1.1020   2.3530   0.3219   2.4221   0.4058   2.2356   0.5286   15.528   1.3065   14.891   1.7750 0.6375122 2.203952 
1 1 1   12   14   49 o   25.357   0.5694   6.5149   0.2823   6.8288   0.3681   6.0663   0.4400   26.113   0.7049   24.601   0.8944 1.512100 1.138729 
1 1 1   12   14   50 o   16.277   1.1557   2.8323   0.2748   2.9132   0.3020   2.4435   0.6622   17.045   0.8858   15.510   2.1349 1.535089 2.311340 
1 1 1   12   14   51 f   10.215   1.9003   1.1225   0.3957   1.2654   0.5423   0.9598   0.5787   10.884   2.5359   9.5461   2.8308 1.337534 3.800532 
1 1 1   12   14   52 o   18.297   1.1000   3.4094   0.4002   3.6622   0.5518   3.1289   0.5812   19.032   1.4497   17.563   1.6547 1.469271 2.199933 
1 1 1   12   14   53 o   47.739   0.5099   22.871   0.4862   22.937   0.6713   22.797   0.7053   47.816   0.7019   47.661   0.7399 0.1550903 1.019875 
1 1 1   12   14   54 o   47.103   0.4799   22.243   0.4516   21.787   0.6213   22.753   0.6574   46.596   0.6667   47.611   0.6904 -1.015373 0.9597559 
1 1 1   12   14   55 o   22.845   0.6976   5.2683   0.3186   5.0990   0.4524   5.4349   0.4487   22.476   1.0063   23.213   0.9664 -0.7370205 1.395200 
1 1 1   12   14   56 o   26.685   0.5568   7.1792   0.2967   7.3055   0.4098   7.0401   0.4300   26.938   0.7606   26.432   0.8135 0.5066357 1.113632 
1 1 1   12   14   57 o   22.005   0.5867   4.9415   0.2552   5.3892   0.3467   4.4121   0.3771   23.124   0.7497   20.886   0.9027 2.237711 1.173440 
1 1 1   12   14   58 o   14.120   0.7868   2.0395   0.2147   2.0529   0.2715   2.0170   0.3508   14.220   0.9545   14.020   1.2511 0.2002249 1.573578 
1 1 1   12   14   59 o   7.9320   1.3260   0.6915   0.2043   0.6653   0.2643   0.7304   0.3219   7.7856   1.7411   8.0785   2.0004 -0.2928028 2.651993 
1 1 1   12   14   60 o   16.230   0.5721   2.6346   0.1840   3.0069   0.2849   2.3684   0.2409   17.190   0.8287   15.269   0.7889 1.921676 1.144152 
1 1 1   12   14   61 o   12.134   0.6634   1.5221   0.1579   1.4707   0.2461   1.5581   0.2059   11.924   1.0318   12.344   0.8342 -0.4204245 1.326802 
1 1 1   12   14   62 f   11.278   0.5785   1.3070   0.1303   1.2342   0.1846   1.3793   0.1840   10.955   0.8425   11.600   0.7930 -0.6441994 1.157004 
1 1 1   12   14   63 o   19.092   0.2846   3.6723   0.1079   3.6581   0.1442   3.6904   0.1626   19.059   0.3784   19.126   0.4251 -0.6628990E-01 0.5691071 
1 1 1   12   14   64 o   5.9387   0.8901   0.3966   0.1026   0.3518   0.1428   0.4443   0.1475   5.5614   1.3051   6.3160   1.2107 -0.7545753 1.780164 
1 1 1   12   14   65 o   5.7401   0.8461   0.3727   0.0940   0.3772   0.1308   0.3679   0.1351   5.7918   1.1702   5.6885   1.2223 0.1033306 1.692184 
1 1 1   12   14   66 o   7.4136   0.5401   0.5761   0.0798   0.5548   0.1074   0.6023   0.1191   7.2736   0.7385   7.5537   0.7884 -0.2800155 1.080271 
1 1 1   12   14   67 o   10.409   0.3316   1.1052   0.0524   1.1203   0.1250   1.1020   0.0577   10.367   0.6031   10.451   0.2762 -0.8430862E-01 0.6632969 
1 1 1   12   14   68 o   3.7161   0.8237   0.1727   0.0702   0.1020   0.1265   0.2041   0.0843   3.2507   1.2961   4.1815   1.0168 -0.9308527 1.647333 
1 1 1   12   14   69 o   8.2309   0.4696   0.7169   0.0769   0.7892   0.1084   0.6435   0.1092   8.6752   0.6247   7.7865   0.7014 0.8886342 0.9392530 
1 1 1   12   14   70 o   2.7629   0.7899   0.0337   0.0747   0.1251   0.1044  -0.0620   0.1069   3.3418   1.2107   2.1841   1.0149 1.157756 1.579813 
1 1 1   12   14   71 o   2.4439   0.7737  -0.0250   0.0794  -0.0770   0.1098   0.0321   0.1149   2.1547   1.0100   2.7330   1.1724 -0.5783024 1.547452 
1 1 1   12   14   72 o   2.8765   0.7499   0.0724   0.0619   0.1385   0.0866   0.0036   0.0885   3.4429   1.1089   2.3100   1.0100 1.132869 1.499896 
1 1 1   12   14   73 f   6.6314   0.3646   0.4549   0.0483   0.4771   0.0678   0.4321   0.0688   6.8030   0.4980   6.4598   0.5327 0.3431997 0.7291824 
1 1 1   12   14   74 o   2.1594   0.6521  -0.0005   0.0523   0.0487   0.0742  -0.0488   0.0736   2.4984   0.9939   1.8203   0.8444 0.6781350 1.304148 
1 1 1   12   14   75 f   2.3707   0.6545   0.0442   0.0453   0.0612   0.0644   0.0275   0.0638   2.5391   0.9468   2.2022   0.9039 0.3369226 1.308975 
1 1 1   12   15    0 o  396.538   2.9135  1573.63   32.669  1573.63   32.669  1573.63   32.669  396.538   4.1202  396.538   4.1202 0.000000 0.000000 
1 1 1   12   15    1 o  325.902   2.5969  1063.81   16.909  1088.52   23.553  1037.53   24.290  329.817   3.5706  321.987   3.7719 7.829254 5.193861 
1 1 1   12   15    2 o   69.240   2.7200   48.029   3.7621   49.329   5.2411   46.647   5.4035   70.209   3.7325   68.270   3.9574 1.938385 5.439919 
1 1 1   12   15    3 o  333.528   2.3628  1113.11   15.761  1120.90   22.256  1105.27   22.323  334.700   3.3248  332.356   3.3583 2.343567 4.725666 
1 1 1   12   15    4 o  387.789   3.1301  1496.13   23.037  1476.47   28.316  1534.62   39.616  384.107   3.6860  391.471   5.0600 -7.363922 6.260170 
1 1 1   12   15    5 o  265.584   2.1225  704.393   11.194  694.997   14.920  716.493   16.932  263.569   2.8303  267.599   3.1638 -4.030182 4.245019 
1 1 1   12   15    6 o  100.117   2.2224   99.980   4.4194   97.749   5.8842  102.867   6.6935   98.843   2.9766  101.392   3.3008 -2.549026 4.444708 
1 1 1   12   15    7 o  174.596   1.5896  304.686   5.5276  302.300   7.4700  307.574   8.2179  173.844   2.1485  175.349   2.3433 -1.505524 3.179153 
1 1 1   12   15    8 o  157.551   1.5146  248.451   4.7642  251.078   6.5638  245.526   6.9258  158.433   2.0715  156.669   2.2103 1.764526 3.029297 
1 1 1   12   15    9 o  191.678   1.6804  366.905   6.4350  381.050   9.3705  354.281   8.8525  195.167   2.4006  188.189   2.3520 6.978607 3.360808 
1 1 1   12   15   10 o   54.661   2.5206   29.814   2.7481   33.085   3.9984   26.885   3.7833   57.495   3.4772   51.826   3.6500 5.668491 5.041177 
1 1 1   12   15   11 f  315.092   1.7828  993.292   11.234  990.977   15.792  995.665   15.985  314.721   2.5089  315.462   2.5336 -0.7419128 3.565622 
1 1 1   12   15   12 o  280.380   1.7878  782.524   9.8161  767.304   12.598  806.045   15.661  276.942   2.2745  283.818   2.7590 -6.875916 3.575653 
1 1 1   12   15   13 o  119.066   1.3601  141.787   3.2321  141.400   4.4270  142.230   4.7296  118.893   1.8618  119.239   1.9832 -0.3460617 2.720197 
1 1 1   12   15   14 o   38.593   2.9785   14.793   2.2889   13.211   3.0842   16.732   3.4150   36.316   4.2463   40.870   4.1778 -4.554340 5.956979 
1 1 1   12   15   15 o  416.419   2.2152  1735.49   18.446  1722.38   25.807  1749.18   26.375  414.815   3.1106  418.024   3.1547 -3.209656 4.430363 
1 1 1   12   15   16 o  233.261   1.4497  543.943   6.7453  538.972   9.1913  549.745   9.9300  232.111   1.9799  234.412   2.1181 -2.301315 2.899380 
1 1 1   12   15   17 o  166.366   1.2712  277.177   4.2249  267.206   6.0426  286.714   5.9096  163.434   1.8486  169.298   1.7453 -5.864227 2.542365 
1 1 1   12   15   18 o  111.337   1.1932  123.965   2.6559  122.687   3.7001  125.325   3.8146  110.745   1.6705  111.929   1.7040 -1.183563 2.386307 
1 1 1   12   15   19 o  153.300   1.1560  235.088   3.5443  234.537   4.9875  235.650   5.0377  153.119   1.6286  153.482   1.6411 -0.3627167 2.312100 
1 1 1   12   15   20 f  186.118   1.2106  346.547   4.5062  346.217   6.3526  346.880   6.3929  186.029   1.7074  186.207   1.7166 -0.1776581 2.421174 
1 1 1   12   15   21 o  115.092   1.2161  132.586   2.7817  133.090   3.7340  131.958   4.1698  115.341   1.6187  114.843   1.8154 0.4977264 2.432269 
1 1 1   12   15   22 o   55.170   1.5116   30.499   1.6633   33.291   2.3626   27.755   2.3419   57.678   2.0481   52.661   2.2236 5.016804 3.023117 
1 1 1   12   15   23 o  142.299   1.1067  202.701   3.1386  204.038   4.2708  201.131   4.6279  142.812   1.4952  141.786   1.6320 1.026733 2.213430 
1 1 1   12   15   24 o   67.834   1.2515   45.960   1.6946   47.339   2.4890   44.769   2.3135   68.780   1.8094   66.889   1.7294 1.890930 2.502955 
1 1 1   12   15   25 o   50.613   1.4676   25.531   1.4779   24.613   1.9774   26.694   2.2246   49.588   1.9938   51.637   2.1541 -2.049374 2.935183 
1 1 1   12   15   26 o  181.992   1.1236  331.366   4.0890  328.293   5.7178  334.583   5.8500  181.129   1.5784  182.854   1.5996 -1.725342 2.247248 
1 1 1   12   15   27 o   73.003   1.0497   53.168   1.5295   50.954   2.0829   55.758   2.2530   71.360   1.4594   74.647   1.5091 -3.286728 2.099390 
1 1 1   12   15   28 o  102.191   0.9228  104.505   1.8857  105.973   2.6535  103.007   2.6802  102.917   1.2891  101.465   1.3208 1.451744 1.845604 
1 1 1   12   15   29 o   88.387   0.9109   78.157   1.6100   77.742   2.2537   78.590   2.3008   88.147   1.2784   88.627   1.2980 -0.4790649 1.821845 
1 1 1   12   15   30 o   53.893   1.1471   28.862   1.2237   27.686   1.6051   30.493   1.8910   52.595   1.5259   55.191   1.7131 -2.595699 2.294144 
1 1 1   12   15   31 o   14.701   2.9536   2.2581   0.9196   2.6338   1.2199   1.7636   1.3997   15.865   3.8731   13.537   4.4603 2.327945 5.907210 
1 1 1   12   15   32 o  157.350   0.9648  247.920   3.0318  245.344   4.3975  250.253   4.1856  156.567   1.4043  158.133   1.3234 -1.566055 1.929687 
1 1 1   12   15   33 o   77.723   0.8490   60.455   1.3195   60.136   1.8813   60.763   1.8513   77.521   1.2134   77.925   1.1879 -0.4043732 1.698065 
1 1 1   12   15   34 o   17.583   2.2483   3.0832   0.7642   2.3810   1.0042   4.0497   1.1780   15.087   3.4080   20.079   2.9335 -4.991930 4.496664 
1 1 1   12   15   35 f   89.421   0.7260   79.953   1.2962   79.056   1.7782   80.969   1.8935   88.888   1.0002   89.954   1.0525 -1.066185 1.451968 
1 1 1   12   15   36 o   35.736   1.0881   12.920   0.7626   13.531   0.9997   12.069   1.1795   36.763   1.3596   34.709   1.6991 2.054573 2.176113 
1 1 1   12   15   37 o   90.176   0.7321   81.341   1.3199   83.923   1.8878   78.871   1.8462   91.576   1.0307   88.776   1.0398 2.799301 1.464108 
1 1 1   12   15   38 o   91.281   0.7228   83.377   1.3183   83.112   1.8235   83.667   1.9082   91.130   1.0005   91.431   1.0435 -0.3006897 1.445618 
1 1 1   12   15   39 o   63.112   0.7665   39.853   0.9668   39.387   1.3393   40.360   1.3971   62.728   1.0676   63.496   1.1002 -0.7675285 1.532997 
1 1 1   12   15   40 o   68.589   0.6973   47.103   0.9550   47.328   1.3147   46.852   1.3895   68.764   0.9560   68.413   1.0155 0.3506088 1.394697 
1 1 1   12   15   41 o   70.307   0.7267   49.478   1.0217   48.790   1.4308   50.194   1.4593   69.809   1.0248   70.806   1.0305 -0.9965820 1.453315 
1 1 1   12   15   42 o   91.781   0.6381   84.299   1.1697   83.922   1.6116   84.719   1.7003   91.566   0.8800   91.995   0.9241 -0.4293747 1.276118 
1 1 1   12   15   43 f   62.825   0.6162   39.527   0.7731   39.795   1.0664   39.231   1.1223   63.052   0.8457   62.599   0.8964 0.4529419 1.232373 
1 1 1   12   15   44 f   37.430   0.6859   14.089   0.5081   14.460   0.6770   13.609   0.7689   38.002   0.8908   36.857   1.0431 1.144562 1.371717 
1 1 1   12   15   45 o   55.056   0.5450   30.337   0.5985   30.245   0.8169   30.444   0.8794   54.968   0.7431   55.144   0.7974 -0.1763573 1.089978 
1 1 1   12   15   46 o   72.334   0.6102   52.371   0.8679   52.610   1.3588   52.207   1.1280   72.463   0.9376   72.206   0.7811 0.2567749 1.220336 
1 1 1   12   15   47 o   32.458   0.6321   10.380   0.3954   9.9254   0.4920   11.210   0.6645   31.479   0.7815   33.437   0.9937 -1.957674 1.264181 
1 1 1   12   15   48 o   21.726   0.7383   4.7757   0.3136   4.9390   0.4068   4.5367   0.4922   22.196   0.9164   21.257   1.1578 0.9391956 1.476597 
1 1 1   12   15   49 o   19.983   0.9770   4.1264   0.3234   4.2149   0.3683   3.8287   0.6755   20.501   0.8983   19.464   1.7352 1.036907 1.953929 
1 1 1   12   15   50 o   45.694   0.4038   20.944   0.3677   21.336   0.5018   20.489   0.5403   46.160   0.5436   45.228   0.5973 0.9317665 0.8075971 
1 1 1   12   15   51 o   17.821   0.5678   3.3019   0.1932   3.6659   0.2480   2.7408   0.3080   19.125   0.6484   16.517   0.9323 2.607899 1.135624 
1 1 1   12   15   52 o   18.078   1.0165   3.4084   0.3514   3.7041   0.4490   2.9406   0.5647   19.160   1.1716   16.996   1.6614 2.164549 2.032934 
1 1 1   12   15   53 o   47.751   0.4564   22.859   0.4352   22.585   0.5965   23.169   0.6363   47.451   0.6285   48.052   0.6620 -0.6014061 0.9128850 
1 1 1   12   15   54 o   12.275   1.0823   1.5572   0.2617   1.6732   0.3502   1.4104   0.3939   12.826   1.3654   11.725   1.6797 1.101088 2.164648 
1 1 1   12   15   55 o   12.387   0.9538   1.5641   0.2348   1.5453   0.3140   1.5879   0.3536   12.316   1.2749   12.457   1.4191 -0.1409101 1.907694 
1 1 1   12   15   56 o   16.747   0.7146   2.8488   0.2390   2.7297   0.3426   2.9617   0.3335   16.398   1.0445   17.097   0.9754 -0.6989918 1.429132 
1 1 1   12   15   57 o   15.201   0.7357   2.3258   0.2217   2.1653   0.2915   2.5462   0.3415   14.596   0.9987   15.806   1.0804 -1.209883 1.471330 
1 1 1   12   15   58 o   16.040   0.6359   2.6342   0.2003   2.7345   0.2627   2.4950   0.3095   16.433   0.7994   15.646   0.9891 0.7876816 1.271711 
1 1 1   12   15   59 o   3.8209   1.2182  -0.1252   0.2016  -0.0025   0.2769  -0.2635   0.2940   4.1401   1.7986   3.5017   1.6434 0.6383677 2.436348 
1 1 1   12   15   60 o   13.104   0.6465   1.7609   0.1679   1.7767   0.2555   1.7489   0.2228   13.133   0.9728   13.075   0.8519 0.5849266E-01 1.293041 
1 1 1   12   15   61 o   3.6225   1.0971   0.0078   0.1476  -0.1315   0.2287   0.1073   0.1932   3.2738   1.5072   3.9713   1.5945 -0.6974945 2.194112 
1 1 1   12   15   62 o   3.2889   1.0134  -0.0122   0.1287  -0.1021   0.1912   0.0624   0.1740   3.0149   1.3837   3.5628   1.4810 -0.5478952 2.026843 
1 1 1   12   15   63 o   12.394   0.4025   1.5629   0.0997   1.4661   0.1387   1.6663   0.1433   11.994   0.5783   12.794   0.5600 -0.7999859 0.8050244 
1 1 1   12   15   64 o   10.543   0.4140   1.1358   0.0873   1.0872   0.1212   1.1881   0.1257   10.308   0.5878   10.778   0.5833 -0.4696589 0.8280873 
1 1 1   12   15   65 o   8.1363   0.4862   0.6870   0.0790   0.7176   0.1156   0.6601   0.1082   8.3022   0.6960   7.9704   0.6789 0.3318071 0.9723174 
1 1 1   12   15   66 o   4.5707   0.9268   0.2459   0.0871   0.3172   0.1432   0.2039   0.1098   5.0266   1.3818   4.1149   1.2354 0.9116998 1.853509 
1 1 1   12   15   67 o   4.2911   0.8847   0.2028   0.0774   0.3229   0.1378   0.1474   0.0936   5.0464   1.3417   3.5358   1.1535 1.510601 1.769379 
1 1 1   12   15   68 o   4.7858   0.8927   0.2845   0.0868   0.2990   0.1219   0.2695   0.1237   4.9303   1.2369   4.6413   1.2877 0.2890363 1.785491 
1 1 1   12   15   69 o   4.4296   0.8873   0.2449   0.0827   0.2155   0.1217   0.2702   0.1128   4.1491   1.3119   4.7101   1.1951 -0.5609932 1.774637 
1 1 1   12   15   70 o   2.7836   0.8087   0.0556   0.0724   0.0482   0.1035   0.0626   0.1013   2.7423   1.1412   2.8249   1.1460 -0.8253264E-01 1.617300 
1 1 1   12   15   71 f   2.3584   0.7440  -0.0115   0.0712  -0.0093   0.0955  -0.0143   0.1069   2.3116   1.0269   2.4051   1.0768 -0.9354734E-01 1.487915 
1 1 1   12   15   72 o   2.2637   0.6926   0.0045   0.0586   0.0345   0.0815  -0.0278   0.0843   2.4501   1.0156   2.0773   0.9419 0.3728197 1.385164 
1 1 1   12   15   73 o   4.5212   0.5602   0.2202   0.0492   0.1877   0.0658   0.2614   0.0742   4.1002   0.8313   4.9422   0.7511 -0.8420157 1.120332 
1 1 1   12   15   74 o   2.0406   0.6358  -0.0230   0.0540   0.0335   0.0731  -0.0906   0.0800   2.3562   0.9675   1.7250   0.8250 0.6312129 1.271526 
1 1 1   12   16    0 o  367.914   2.2530  1354.43   23.441  1354.43   23.441  1354.43   23.441  367.914   3.1862  367.914   3.1862 0.000000 0.000000 
1 1 1   12   16    1 o  336.923   2.2221  1136.01   14.974  1134.80   21.105  1137.25   21.248  336.742   3.1336  337.104   3.1515 -0.3619690 4.444283 
1 1 1   12   16    2 o  341.638   2.1061  1167.33   14.383  1149.13   19.973  1186.93   20.731  338.876   2.9469  344.399   3.0097 -5.522858 4.212219 
1 1 1   12   16    3 o  159.750   1.5240  254.994   4.8664  266.042   7.0187  244.764   6.7534  163.079   2.1519  156.421   2.1587 6.657532 3.048093 
1 1 1   12   16    4 o  312.940   1.9599  979.764   12.265  994.777   17.468  965.164   17.226  315.304   2.7700  310.575   2.7733 4.728668 3.919705 
1 1 1   12   16    5 o  288.805   1.6740  834.485   9.6690  836.029   13.616  832.914   13.733  289.075   2.3551  288.535   2.3797 0.5403442 3.348081 
1 1 1   12   16    6 o   87.327   1.8747   76.356   3.2684   77.193   4.5030   75.424   4.7513   87.835   2.5633   86.819   2.7363 1.015518 3.749429 
1 1 1   12   16    7 o  520.710   2.7246  2714.97   28.375  2712.67   40.012  2717.31   40.245  520.490   3.8437  520.931   3.8628 -0.4415894 5.449284 
1 1 1   12   16    8 o  212.109   1.5205  449.997   6.3447  449.540   8.2581  450.654   9.9122  211.986   1.9478  212.233   2.3352 -0.2462616 3.040917 
1 1 1   12   16    9 o  232.346   1.4187  539.839   6.5885  545.753   9.5123  534.386   9.1344  233.567   2.0363  231.125   1.9761 2.442505 2.837493 
1 1 1   12   16   10 o  216.997   1.3408  470.985   5.8184  476.507   8.2851  465.612   8.1730  218.252   1.8981  215.742   1.8942 2.509277 2.681509 
1 1 1   12   16   11 o  391.681   2.0624  1534.54   16.126  1521.08   22.086  1549.91   23.599  389.853   2.8327  393.510   2.9985 -3.657257 4.124895 
1 1 1   12   16   12 o  195.626   1.2670  382.801   4.9569  386.570   7.0383  379.092   6.9822  196.581   1.7902  194.670   1.7933 1.910721 2.533930 
1 1 1   12   16   13 o  148.515   1.2629  220.700   3.7419  221.463   5.1208  219.826   5.4813  148.793   1.7208  148.238   1.8488 0.5546570 2.525715 
1 1 1   12   16   14 o  298.290   1.7083  890.513   10.182  893.966   14.122  886.775   14.695  298.897   2.3623  297.683   2.4683 1.213348 3.416555 
1 1 1   12   16   15 o   74.987   1.4096   56.265   2.1104   56.376   2.9021   56.141   3.0743   75.067   1.9330   74.908   2.0521 0.1591263 2.819150 
1 1 1   12   16   16 o  151.789   1.1876  230.143   3.6018  237.967   5.2383  223.127   4.9605  154.232   1.6982  149.346   1.6607 4.885284 2.375259 
1 1 1   12   16   17 o   38.717   2.2672   15.295   1.7164   18.596   2.3952   11.812   2.4607   43.098   2.7788   34.336   3.5832 8.762001 4.534453 
1 1 1   12   16   18 o  116.572   1.2026  135.968   2.8035  134.687   3.9838  137.225   3.9459  116.028   1.7167  117.117   1.6846 -1.089195 2.405205 
1 1 1   12   16   19 o  101.410   1.0994  102.912   2.2281  103.763   3.1007  102.003   3.2040  101.844   1.5223  100.975   1.5865 0.8692932 2.198725 
1 1 1   12   16   20 o   56.224   1.4300   31.630   1.6079   32.051   2.2890   31.221   2.2589   56.593   2.0224   55.855   2.0222 0.7375259 2.859919 
1 1 1   12   16   21 o   46.783   1.6911   22.257   1.5561   25.947   2.1523   18.215   2.2524   50.916   2.1136   42.650   2.6406 8.266102 3.382287 
1 1 1   12   16   22 o  124.666   0.9795  155.482   2.4421  153.274   3.4474  157.707   3.4600  123.777   1.3926  125.555   1.3779 -1.777985 1.959027 
1 1 1   12   16   23 o  218.824   1.2236  479.156   5.3544  481.433   7.6465  476.965   7.5000  219.333   1.7431  218.316   1.7177 1.017685 2.447250 
1 1 1   12   16   24 o   99.809   1.4166   97.040   2.4816  105.342   4.9600   94.268   2.8662  102.555   2.4182   97.063   1.4765 5.492180 2.833296 
1 1 1   12   16   25 o  189.542   1.0973  359.506   4.1593  360.118   5.9138  358.907   5.8511  189.701   1.5587  189.383   1.5448 0.3179779 2.194514 
1 1 1   12   16   26 o  127.786   0.9202  163.387   2.3515  162.683   3.3452  164.075   3.3062  127.513   1.3117  128.059   1.2909 -0.5452576 1.840372 
1 1 1   12   16   27 o   63.213   1.0593   39.978   1.3372   39.812   1.8397   40.164   1.9471   63.075   1.4584   63.351   1.5368 -0.2761459 2.118602 
1 1 1   12   16   28 f   88.164   0.9075   77.896   1.5953   76.084   2.3337   79.485   2.1858   87.198   1.3381   89.130   1.2262 -1.932426 1.814980 
1 1 1   12   16   29 o  121.478   0.8582  147.660   2.0850  146.648   2.9503  148.670   2.9470  121.062   1.2185  121.895   1.2088 -0.8324509 1.716397 
1 1 1   12   16   30 f  144.063   0.8958  207.676   2.5809  208.656   3.6677  206.714   3.6324  144.399   1.2700  143.726   1.2636 0.6730804 1.791550 
1 1 1   12   16   31 o  115.129   0.8168  132.609   1.8805  133.797   2.6844  131.464   2.6351  115.635   1.1607  114.623   1.1495 1.011803 1.633559 
1 1 1   12   16   32 o   40.232   1.1430   16.200   0.9187   15.172   1.2844   17.276   1.3146   38.924   1.6499   41.539   1.5824 -2.614521 2.286069 
1 1 1   12   16   33 o   84.096   0.7633   70.769   1.2837   69.626   1.8131   71.917   1.8177   83.415   1.0868   84.777   1.0720 -1.362053 1.526567 
1 1 1   12   16   34 o   87.024   0.7773   75.832   1.3474   75.284   1.9936   76.292   1.8281   86.732   1.1493   87.316   1.0468 -0.5844193 1.554614 
1 1 1   12   16   35 o   79.960   0.7109   64.001   1.1365   65.307   1.5978   62.664   1.6169   80.787   0.9889   79.133   1.0216 1.653351 1.421840 
1 1 1   12   16   36 o   40.116   0.9409   16.183   0.7512   17.037   1.0311   15.216   1.0968   41.252   1.2497   38.980   1.4069 2.271946 1.881815 
1 1 1   12   16   37 o   43.891   0.8574   19.302   0.7415   19.371   0.9696   19.205   1.1507   43.990   1.1021   43.793   1.3139 0.1977043 1.714895 
1 1 1   12   16   38 o   87.482   0.6682   76.580   1.1691   77.850   1.6662   75.348   1.6407   88.197   0.9446   86.767   0.9455 1.429398 1.336493 
1 1 1   12   16   39 o   56.741   0.7565   32.257   0.8577   32.957   1.1972   31.520   1.2295   57.376   1.0433   56.107   1.0957 1.268265 1.512936 
1 1 1   12   16   40 o   59.807   0.7110   35.657   0.8386   34.921   1.0928   36.711   1.3080   59.065   0.9251   60.549   1.0801 -1.484386 1.422092 
1 1 1   12   16   41 o   84.654   0.6963   71.750   1.1788   71.562   1.6579   71.942   1.6765   84.543   0.9805   84.766   0.9889 -0.2235336 1.392606 
1 1 1   12   16   42 f   41.501   0.8914   17.278   0.7388   17.557   1.0230   16.974   1.0682   41.854   1.2221   41.147   1.2980 0.7062378 1.782802 
1 1 1   12   16   43 o   41.218   0.7752   16.948   0.6374   16.018   0.8638   18.059   0.9444   39.984   1.0801   42.452   1.1123 -2.468086 1.550484 
1 1 1   12   16   44 f   48.410   0.6869   23.457   0.6642   23.097   0.9132   23.861   0.9677   48.018   0.9509   48.802   0.9915 -0.7840652 1.373789 
1 1 1   12   16   45 o   36.888   0.6308   13.565   0.4601   13.209   0.6031   14.062   0.7116   36.315   0.8304   37.461   0.9497 -1.146152 1.261549 
1 1 1   12   16   46 o   32.032   0.6533   10.327   0.4125   10.551   0.5427   10.021   0.6348   32.451   0.8362   31.613   1.0040 0.8378677 1.306677 
1 1 1   12   16   47 o   38.847   0.5069   15.075   0.3867   14.909   0.5003   15.321   0.6096   38.588   0.6483   39.105   0.7794 -0.5177155 1.013780 
1 1 1   12   16   48 o   23.843   0.6845   5.7475   0.3212   5.9715   0.4231   5.4430   0.4934   24.403   0.8669   23.282   1.0595 1.120600 1.369004 
1 1 1   12   16   49 o   34.976   0.4525   12.150   0.3067   11.841   0.3861   12.679   0.5050   34.386   0.5613   35.565   0.7099 -1.179302 0.9050562 
1 1 1   12   16   50 o   29.903   0.4457   8.9859   0.2598   9.0750   0.3332   8.8476   0.4151   30.100   0.5535   29.706   0.6987 0.3940468 0.8913544 
1 1 1   12   16   51 o   17.895   0.6141   3.2528   0.2028   3.3100   0.2448   3.1279   0.3620   18.166   0.6739   17.624   1.0269 0.5419025 1.228281 
1 1 1   12   16   52 o   25.584   0.3242   6.6199   0.1392   6.6745   0.1588   6.4389   0.2893   25.825   0.3075   25.342   0.5708 0.4829330 0.6483255 
1 1 1   12   16   53 o   7.8235   1.3506   0.5872   0.1801   0.5326   0.2026   0.7927   0.3928   7.0989   1.4759   8.5482   2.2622 -1.449259 2.701103 
1 1 1   12   16   54 o   4.8699   1.4447   0.0602   0.2370   0.0357   0.3225   0.0889   0.3493   4.6884   1.9858   5.0515   2.0989 -0.3630443 2.889444 
1 1 1   12   16   55 o   31.919   0.4080   10.240   0.2600   10.328   0.3587   10.143   0.3775   32.067   0.5593   31.770   0.5941 0.2970028 0.8159820 
1 1 1   12   16   56 o   12.816   0.8126   1.6800   0.2079   1.7153   0.2876   1.6413   0.3009   12.967   1.1091   12.666   1.1881 0.3010664 1.625294 
1 1 1   12   16   57 o   15.018   0.6442   2.2882   0.1933   2.1334   0.2680   2.4560   0.2790   14.485   0.9249   15.550   0.8971 -1.064085 1.288497 
1 1 1   12   16   58 o   8.5241   1.1362   0.8086   0.1851   0.9300   0.2455   0.6490   0.2816   9.4506   1.2991   7.5976   1.8644 1.852946 2.272382 
1 1 1   12   16   59 o   10.501   0.9267   1.1799   0.1822   1.2183   0.2243   1.1055   0.3123   10.857   1.0328   10.144   1.5391 0.7133875 1.853497 
1 1 1   12   16   60 o   7.0620   1.1188   0.5616   0.1533   0.5834   0.2325   0.5449   0.2038   7.1509   1.6567   6.9730   1.5042 0.1779165 2.237676 
1 1 1   12   16   61 o   6.0353   1.1426   0.4104   0.1420   0.5487   0.2170   0.3070   0.1877   6.8859   1.6042   5.1846   1.6275 1.701305 2.285231 
1 1 1   12   16   62 o   10.684   0.5028   1.1819   0.1063   0.9921   0.1506   1.3704   0.1501   9.7987   0.7685   11.570   0.6487 -1.771520 1.005644 
1 1 1   12   16   63 o   5.4574   0.9293   0.3468   0.1004   0.3005   0.1495   0.3849   0.1355   5.0667   1.4194   5.8482   1.2000 -0.7815375 1.858645 
1 1 1   12   16   64 o   7.0778   0.6397   0.5333   0.0888   0.6759   0.1299   0.4082   0.1217   8.0084   0.8109   6.1472   0.9895 1.861130 1.279308 
1 1 1   12   16   65 o   3.5825   0.9315   0.1424   0.0911   0.0584   0.1554   0.1865   0.1125   3.2104   1.3698   3.9546   1.2626 -0.7441981 1.862917 
1 1 1   12   16   66 o   7.6107   0.5083   0.6318   0.0538   0.5917   0.1382   0.6389   0.0585   7.2948   0.9474   7.9265   0.3687 -0.6316519 1.016603 
1 1 1   12   16   67 o   5.2221   0.7172   0.2795   0.0659   0.4093   0.1292   0.2339   0.0767   5.8773   1.1399   4.5670   0.8706 1.310246 1.434339 
1 1 1   12   16   68 o   8.2841   0.3880   0.7967   0.0412   0.6006   0.1105   0.8284   0.0444   7.5005   0.7364   9.0678   0.2449 -1.567302 0.7760465 
1 1 1   12   16   69 o   2.3745   0.7789  -0.0673   0.0873  -0.0240   0.1342  -0.0992   0.1151   2.6170   1.1872   2.1320   1.0088 0.4849734 1.557900 
1 1 1   12   16   70 o   2.9417   0.8071   0.0798   0.0685   0.0551   0.0953   0.1061   0.0985   2.7260   1.1099   3.1573   1.1721 -0.4312923 1.614215 
1 1 1   12   16   71 o   3.9016   0.7769   0.1812   0.0632   0.1802   0.0878   0.1822   0.0909   3.8963   1.0865   3.9070   1.1108 -0.1074696E-01 1.553774 
1 1 1   12   16   72 f   2.2709   0.7010   0.0025   0.0603  -0.0090   0.0837   0.0148   0.0869   2.1778   0.9651   2.3640   1.0170 -0.1861658 1.402032 
1 1 1   12   16   73 o   2.6818   0.7095   0.0692   0.0514   0.0614   0.0716   0.0776   0.0738   2.5932   0.9900   2.7705   1.0166 -0.1773024 1.418952 
1 1 1   12   17    0 o   35.424   3.5454   12.977   3.4537   12.977   3.4537   12.977   3.4537   35.424   5.0140   35.424   5.0140 0.000000 0.000000 
1 1 1   12   17    1 o  131.333   1.6440  172.500   4.3163  170.212   5.9961  174.960   6.2182  130.431   2.2986  132.236   2.3512 -1.805008 3.288072 
1 1 1   12   17    2 o  226.181   1.4244  511.789   6.4435  512.547   9.1125  511.032   9.1126  226.349   2.0129  226.014   2.0159 0.3348999 2.848843 
1 1 1   12   17    3 o  260.367   1.5491  678.237   8.0667  675.014   11.391  681.479   11.425  259.747   2.1926  260.988   2.1889 -1.240967 3.098216 
1 1 1   12   17    4 f  260.392   1.6721  678.522   8.6978  676.518   12.603  680.345   12.019  260.021   2.4235  260.763   2.3045 -0.7420959 3.344255 
1 1 1   12   17    5 o  161.854   1.3506  262.078   4.3715  263.124   6.1482  261.009   6.2167  162.181   1.8955  161.527   1.9244 0.6541901 2.701117 
1 1 1   12   17    6 o   95.923   1.5297   91.993   2.9335   95.233   4.2104   88.936   4.0895   97.563   2.1578   94.282   2.1688 3.281013 3.059339 
1 1 1   12   17    7 o  410.198   2.3582  1684.61   19.323  1685.19   28.034  1684.09   26.670  410.252   3.4167  410.143   3.2513 0.1088867 4.716468 
1 1 1   12   17    8 o   21.903   4.5791   4.9015   2.1564   5.5058   2.9565   4.2146   3.1522   23.038   6.2560   20.768   6.6884 2.269348 9.158135 
1 1 1   12   17    9 o   74.215   1.5322   54.947   2.2698   52.643   3.0939   57.632   3.3401   72.536   2.1326   75.894   2.2005 -3.357819 3.064370 
1 1 1   12   17   10 o  152.483   1.4494  232.632   4.4184  232.743   6.1649  232.514   6.3356  152.521   2.0210  152.444   2.0780 0.7728577E-01 2.898714 
1 1 1   12   17   11 o   72.105   1.5383   52.138   2.2032   53.060   2.9622   50.996   3.2960   72.823   2.0338   71.387   2.3085 1.436195 3.076668 
1 1 1   12   17   12 o   92.741   1.2688   85.966   2.3487   84.815   3.2126   87.286   3.4425   92.076   1.7446   93.405   1.8428 -1.329437 2.537570 
1 1 1   12   17   13 o  111.855   1.2156  125.394   2.7026  127.294   3.6411  123.063   4.0329  112.803   1.6139  110.907   1.8181 1.896049 2.431114 
1 1 1   12   17   14 o  204.311   1.2459  417.338   5.0894  404.638   7.0911  430.830   7.3090  201.108   1.7630  207.515   1.7611 -6.406982 2.491900 
1 1 1   12   17   15 o   36.724   2.2265   13.503   1.6337   13.401   2.2566   13.616   2.3683   36.580   3.0845   36.869   3.2118 -0.2894478 4.453035 
1 1 1   12   17   16 o  221.397   1.2710  490.107   5.6252  500.826   8.1060  480.151   7.8125  223.729   1.8116  219.064   1.7831 4.664688 2.541927 
1 1 1   12   17   17 o   56.735   1.4352   32.210   1.6274   30.583   2.2851   33.886   2.3183   55.280   2.0668   58.191   1.9920 -2.910454 2.870490 
1 1 1   12   17   18 o  138.063   1.1374  190.201   3.1308  196.855   4.6462  184.667   4.2373  140.267   1.6562  135.859   1.5594 4.407776 2.274832 
1 1 1   12   17   19 f   71.368   1.1653   50.975   1.6627   51.402   2.3251   50.528   2.3785   71.675   1.6220   71.061   1.6736 0.6136093 2.330586 
1 1 1   12   17   20 o  171.268   1.0735  293.486   3.6772  294.156   5.2183  292.826   5.1824  171.462   1.5217  171.074   1.5147 0.3875732 2.147055 
1 1 1   12   17   21 f   49.806   1.4992   24.947   1.4832   25.942   2.0084   23.754   2.1996   50.907   1.9726   48.706   2.2581 2.200897 2.998356 
1 1 1   12   17   22 o   72.342   1.0502   52.284   1.5181   54.450   2.2021   50.322   2.0958   73.767   1.4926   70.916   1.4776 2.850929 2.100314 
1 1 1   12   17   23 o   53.643   1.2265   28.818   1.3151   27.928   1.8711   29.687   1.8487   52.823   1.7711   54.463   1.6972 -1.640011 2.453049 
1 1 1   12   17   24 o  134.260   0.9350  180.361   2.5104  179.770   3.5640  180.943   3.5367  134.041   1.3294  134.479   1.3150 -0.4374695 1.869910 
1 1 1   12   17   25 o  103.070   0.9302  106.194   1.9166  109.637   2.7648  103.009   2.6591  104.677   1.3206  101.464   1.3104 3.212982 1.860417 
1 1 1   12   17   26 o   99.331   0.9718   98.792   1.9294   96.756   2.7609  100.736   2.6973   98.329   1.4039  100.334   1.3442 -2.004982 1.943657 
1 1 1   12   17   27 o   86.823   0.8852   75.486   1.5355   76.960   2.1373   73.914   2.2075   87.701   1.2185   85.945   1.2842 1.756180 1.770329 
1 1 1   12   17   28 o   81.121   0.8496   65.847   1.3783   65.246   1.9445   66.453   1.9541   80.750   1.2040   81.493   1.1989 -0.7434235 1.699115 
1 1 1   12   17   29 o   42.066   1.2288   17.722   1.0336   17.353   1.4622   18.091   1.4613   41.628   1.7563   42.505   1.7190 -0.8770256 2.457528 
1 1 1   12   17   30 o   45.811   1.0698   21.010   0.9801   20.973   1.3811   21.047   1.3912   45.770   1.5087   45.851   1.5171 -0.8100128E-01 2.139585 
1 1 1   12   17   31 o   25.534   1.6825   6.5464   0.8573   7.0843   1.2179   6.0179   1.2071   26.578   2.2911   24.491   2.4645 2.087397 3.364944 
1 1 1   12   17   32 o   56.533   0.8856   32.055   0.9991   33.364   1.3873   30.645   1.4402   57.736   1.2014   55.329   1.3014 2.407013 1.771169 
1 1 1   12   17   33 o   30.231   1.3032   9.1559   0.7878   8.8842   1.1034   9.4383   1.1251   29.773   1.8530   30.688   1.8331 -0.9150219 2.606448 
1 1 1   12   17   34 o   31.499   1.2912   9.9591   0.8079   9.8206   1.2107   10.070   1.0847   31.296   1.9343   31.701   1.7108 -0.4043217 2.582354 
1 1 1   12   17   35 o   88.452   0.7500   78.324   1.3266   77.129   1.8855   79.494   1.8668   87.783   1.0739   89.121   1.0474 -1.337669 1.500099 
1 1 1   12   17   36 o   46.309   0.8348   21.565   0.7667   22.276   1.0299   20.682   1.1482   47.172   1.0916   45.446   1.2632 1.726788 1.669534 
1 1 1   12   17   37 o   36.429   0.9544   13.315   0.6878   13.440   0.9106   13.149   1.0496   36.632   1.2429   36.225   1.4487 0.4079018 1.908834 
1 1 1   12   17   38 o   70.228   0.6955   49.371   0.9746   49.348   1.3331   49.397   1.4284   70.213   0.9493   70.243   1.0167 -0.2967834E-01 1.391026 
1 1 1   12   17   39 o   53.115   0.6839   28.161   0.7224   27.497   0.9668   29.000   1.0871   52.411   0.9224   53.818   1.0100 -1.407425 1.367758 
1 1 1   12   17   40 o   34.825   0.8419   12.080   0.5745   11.808   0.7379   12.499   0.9155   34.335   1.0746   35.314   1.2962 -0.9786644 1.683717 
1 1 1   12   17   41 o   20.760   1.2687   4.3603   0.5138   4.4681   0.6624   4.1973   0.8143   21.097   1.5698   20.423   1.9935 0.6737328 2.537445 
1 1 1   12   17   42 o   41.676   0.7176   17.388   0.5946   17.284   0.7974   17.518   0.8924   41.540   0.9598   41.812   1.0671 -0.2723160 1.435261 
1 1 1   12   17   43 o   45.118   0.6649   20.366   0.5986   20.009   0.8164   20.780   0.8804   44.694   0.9133   45.543   0.9665 -0.8482552 1.329782 
1 1 1   12   17   44 o   30.404   0.7735   9.2118   0.4642   8.9215   0.6051   9.6273   0.7238   29.831   1.0142   30.976   1.1682 -1.144863 1.547046 
1 1 1   12   17   45 o   9.6645   2.0953   0.9583   0.4599   0.5925   0.6828   1.2620   0.6221   8.4226   3.0920   10.906   2.8286 -2.483812 4.190643 
1 1 1   12   17   46 o   8.0094   1.9602   0.5262   0.4079   0.1350   0.5697   0.9375   0.5843   6.5158   2.6922   9.5031   2.8498 -2.987330 3.920421 
1 1 1   12   17   47 o   46.344   0.4686   21.506   0.4340   21.304   0.6009   21.727   0.6275   46.118   0.6515   46.571   0.6737 -0.4528313 0.9372184 
1 1 1   12   17   48 o   42.732   0.5046   18.423   0.4078   18.675   0.5028   17.939   0.6971   43.179   0.5823   42.285   0.8243 0.8934593 1.009169 
1 1 1   12   17   49 o   10.069   1.3171   1.0976   0.2486   1.2413   0.3193   0.8760   0.3963   11.078   1.4412   9.0601   2.2050 2.017406 2.634182 
1 1 1   12   17   50 o   51.583   0.4099   26.719   0.4184   27.026   0.5550   26.314   0.6370   51.936   0.5343   51.229   0.6217 0.7064590 0.8197309 
1 1 1   12   17   51 o   31.102   0.3497   9.5613   0.2005   9.3605   0.2396   10.031   0.3665   30.576   0.3918   31.629   0.5793 -1.052893 0.6993639 
1 1 1   12   17   52 o   20.345   0.4290   4.2081   0.1591   4.2894   0.1904   4.0200   0.2897   20.690   0.4600   20.000   0.7242 0.6898422 0.8579936 
1 1 1   12   17   53 f   22.812   0.2964   5.3205   0.1156   5.4229   0.1333   5.0105   0.2320   23.276   0.2864   22.348   0.5190 0.9273319 0.5927588 
1 1 1   12   17   54 o   25.281   0.2313   6.3588   0.1094   6.2835   0.1326   6.5191   0.1935   25.055   0.2647   25.507   0.3794 -0.4521217 0.4626040 
1 1 1   12   17   55 o   6.2512   1.4125   0.4072   0.2014   0.3191   0.2773   0.5057   0.2931   5.6907   1.9819   6.8117   2.0133 -1.121062 2.825099 
1 1 1   12   17   56 o   18.404   0.5263   3.4146   0.1930   3.0244   0.2661   3.8479   0.2804   17.290   0.7695   19.517   0.7183 -2.226686 1.052596 
1 1 1   12   17   57 o   15.337   0.5476   2.3727   0.1672   2.2433   0.2241   2.5352   0.2512   14.874   0.7534   15.800   0.7948 -0.9260721 1.095163 
1 1 1   12   17   58 o   14.748   0.5637   2.2188   0.1662   2.1747   0.2358   2.2623   0.2343   14.598   0.8077   14.897   0.7864 -0.2988024 1.127306 
1 1 1   12   17   59 o   4.4667   1.2293   0.1460   0.1715   0.2842   0.2161  -0.0892   0.2820   5.1280   1.7527   3.8054   1.7240 1.322594 2.458514 
1 1 1   12   17   60 o   3.2010   1.0460  -0.1251   0.1525  -0.1519   0.1956  -0.0835   0.2437   2.8980   1.3565   3.5040   1.5925 -0.6060240 2.091931 
1 1 1   12   17   61 o   15.318   0.4514   2.4099   0.1305   2.3673   0.2239   2.4319   0.1607   15.157   0.7386   15.479   0.5190 -0.3217793 0.9027099 
1 1 1   12   17   62 o   9.3080   0.6517   0.9289   0.1138   0.8668   0.1940   0.9614   0.1405   8.9757   1.0807   9.6403   0.7288 -0.6645508 1.303466 
1 1 1   12   17   63 o   8.7335   0.5399   0.7994   0.0939   0.7857   0.1383   0.8112   0.1280   8.6449   0.7999   8.8221   0.7254 -0.1772337 1.079799 
1 1 1   12   17   64 o   15.851   0.1906   2.5501   0.0600   2.3157   0.0876   2.7568   0.0823   15.152   0.2891   16.551   0.2485 -1.398670 0.3812050 
1 1 1   12   17   65 o   4.8702   0.8878   0.2816   0.0846   0.3486   0.1409   0.2438   0.1058   5.2529   1.3373   4.4874   1.1679 0.7654338 1.775553 
1 1 1   12   17   66 o   6.2859   0.6382   0.4606   0.0675   0.3856   0.1249   0.4916   0.0802   5.7052   1.1348   6.8665   0.5843 -1.161331 1.276427 
1 1 1   12   17   67 o   3.3755   0.9037   0.1231   0.0840   0.1030   0.1183   0.1436   0.1194   3.2176   1.2623   3.5334   1.2936 -0.3158007 1.807441 
1 1 1   12   17   68 f   4.3815   0.7263   0.2284   0.0596   0.1990   0.1106   0.2404   0.0707   4.0218   1.2468   4.7413   0.7454 -0.7195086 1.452647 
1 1 1   12   17   69 o   4.4621   0.5943   0.2152   0.0272   0.2145   0.0282   0.2250   0.1010   4.6040   0.3067   4.3202   1.1484 0.2837844 1.188663 
1 1 1   12   17   70 o   2.8253   0.7781   0.0719   0.0638   0.0539   0.0907   0.0896   0.0897   2.6791   1.0854   2.9715   1.1151 -0.2923238 1.556142 
1 1 1   12   17   71 o   2.9379   0.7441   0.0893   0.0565   0.0599   0.0794   0.1195   0.0805   2.6401   1.0347   3.2357   1.0696 -0.5956042 1.488192 
1 1 1   12   17   72 o   2.6058   0.7264   0.0566   0.0553   0.0565   0.0735   0.0567   0.0841   2.5615   0.9972   2.6501   1.0565 -0.8862257E-01 1.452788 
1 1 1   12   18    0 o  335.500   1.7567  1126.23   16.668  1126.23   16.668  1126.23   16.668  335.500   2.4843  335.500   2.4843 0.000000 0.000000 
1 1 1   12   18    1 o  132.889   1.1558  176.524   3.0706  171.316   4.2745  182.078   4.4139  130.865   1.6332  134.913   1.6358 -4.047791 2.311533 
1 1 1   12   18    2 o  308.254   1.6439  950.825   10.134  946.108   14.243  955.661   14.422  307.481   2.3162  309.028   2.3334 -1.546936 3.287762 
1 1 1   12   18    3 o   23.070   4.0709   5.5912   1.9010   4.1510   2.7235   6.9596   2.6547   20.282   6.1671   25.859   5.3155 -5.577087 8.141710 
1 1 1   12   18    4 o  101.788   1.3129  103.522   2.6658  101.874   3.6291  105.454   3.9288  100.911   1.7982  102.665   1.9134 -1.754463 2.625749 
1 1 1   12   18    5 o  116.331   1.1969  135.236   2.7832  140.412   4.0141  130.445   3.8622  118.472   1.6941  114.190   1.6911 4.282074 2.393755 
1 1 1   12   18    6 o  151.365   1.2461  228.890   3.7464  231.929   5.6562  226.514   5.0007  152.255   1.8575  150.474   1.6616 1.780548 2.492249 
1 1 1   12   18    7 o  134.378   1.3713  180.639   3.6849  185.121   5.2477  176.279   5.1755  136.022   1.9290  132.733   1.9496 3.288620 2.742604 
1 1 1   12   18    8 o   43.335   2.2786   18.875   1.9679   20.221   2.7435   17.448   2.8243   44.937   3.0527   41.734   3.3837 3.202484 4.557190 
1 1 1   12   18    9 o   58.706   1.7502   34.484   2.0539   34.112   2.8536   34.884   2.9586   58.378   2.4441   59.034   2.5058 -0.6557693 3.500372 
1 1 1   12   18   10 o  289.820   1.7549  840.765   10.154  840.365   13.944  841.218   14.814  289.755   2.4062  289.885   2.5551 -0.1298828 3.509788 
1 1 1   12   18   11 o  224.632   1.4250  504.418   6.3970  517.705   9.2674  492.326   8.8412  227.453   2.0372  221.811   1.9929 5.642075 2.849919 
1 1 1   12   18   12 o  188.663   1.2884  355.924   4.8593  348.975   6.7541  363.381   6.9965  186.756   1.8083  190.570   1.8357 -3.814178 2.576724 
1 1 1   12   18   13 o   92.173   1.2372   85.223   2.2748   80.542   3.2747   89.589   3.1625   89.718   1.8250   94.627   1.6710 -4.909531 2.474455 
1 1 1   12   18   14 o  171.423   1.1457  294.020   3.9266  294.533   5.4879  293.481   5.6207  171.577   1.5992  171.268   1.6409 0.3091125 2.291327 
1 1 1   12   18   15 o   70.928   1.2487   50.125   1.7671   47.206   2.4004   53.578   2.6110   68.684   1.7474   73.172   1.7841 -4.487915 2.497314 
1 1 1   12   18   16 o   96.401   1.0692   93.011   2.0603   94.100   2.8768   91.866   2.9521   96.981   1.4832   95.821   1.5404 1.160027 2.138385 
1 1 1   12   18   17 o  133.133   1.0846  177.262   2.8794  178.431   4.2441  176.265   3.9194  133.536   1.5891  132.729   1.4765 0.8070374 2.169151 
1 1 1   12   18   18 o  147.949   1.0997  219.069   3.2484  218.333   4.7311  219.725   4.4681  147.711   1.6015  148.187   1.5076 -0.4756165 2.199426 
1 1 1   12   18   19 o   58.806   1.2413   34.611   1.4579   37.103   2.0805   32.206   2.0436   60.888   1.7085   56.725   1.8013 4.162731 2.482684 
1 1 1   12   18   20 o   90.274   1.0173   81.587   1.8288   82.016   2.4776   81.074   2.7109   90.538   1.3683   90.011   1.5059 0.5268936 2.034639 
1 1 1   12   18   21 o  172.967   1.0789  299.442   3.7291  300.642   5.1715  298.143   5.3823  173.331   1.4918  172.603   1.5592 0.7271729 2.157891 
1 1 1   12   18   22 o   86.031   0.9354   74.053   1.6093   75.747   2.2847   72.385   2.2673   87.008   1.3129   85.055   1.3329 1.953842 1.870882 
1 1 1   12   18   23 o  135.617   1.0300  183.920   2.7879  186.132   4.0857  181.992   3.8138  136.376   1.4979  134.857   1.4140 1.519257 2.059926 
1 1 1   12   18   24 o  124.976   0.8904  156.286   2.2253  156.234   3.1637  156.336   3.1308  124.955   1.2659  124.997   1.2524 -0.4177094E-01 1.780721 
1 1 1   12   18   25 o   67.439   0.9415   45.493   1.2696   46.969   1.8164   44.083   1.7751   68.509   1.3257   66.370   1.3373 2.138268 1.883038 
1 1 1   12   18   26 o  126.058   0.9629  159.061   2.4271  157.170   3.4503  160.914   3.4149  125.315   1.3767  126.801   1.3466 -1.486122 1.925727 
1 1 1   12   18   27 o   35.944   1.4052   13.001   1.0056   13.831   1.3886   12.086   1.4582   37.159   1.8685   34.729   2.0994 2.430351 2.810470 
1 1 1   12   18   28 o   19.345   2.3427   3.8214   0.8871   3.9682   1.2554   3.6750   1.2537   19.871   3.1588   18.818   3.4605 1.052261 4.685437 
1 1 1   12   18   29 o   63.513   0.8535   40.366   1.0841   39.876   1.5223   40.871   1.5443   63.122   1.2058   63.905   1.2082 -0.7825165 1.707005 
1 1 1   12   18   30 o  153.220   0.8993  234.975   2.7556  236.145   3.9258  233.839   3.8688  153.595   1.2780  152.845   1.2656 0.7502594 1.798597 
1 1 1   12   18   31 o   62.321   0.8110   38.856   1.0106   39.763   1.4462   37.990   1.4129   63.031   1.1472   61.610   1.1466 1.421436 1.622006 
1 1 1   12   18   32 o   81.015   0.7626   65.624   1.2351   68.156   1.7785   63.265   1.7165   82.523   1.0776   79.507   1.0795 3.015923 1.525263 
1 1 1   12   18   33 o   49.709   0.8954   24.718   0.8896   24.146   1.2313   25.342   1.2867   49.109   1.2536   50.309   1.2788 -1.200428 1.790796 
1 1 1   12   18   34 o   56.471   0.9254   31.737   1.0207   32.848   1.6421   31.037   1.3030   57.263   1.4339   55.678   1.1701 1.584335 1.850721 
1 1 1   12   18   35 o   42.509   0.9264   18.090   0.7870   17.848   1.0900   18.353   1.1375   42.214   1.2911   42.804   1.3288 -0.5907288 1.852711 
1 1 1   12   18   36 o   84.552   0.7545   71.497   1.2741   73.038   1.8591   70.132   1.7495   85.409   1.0884   83.696   1.0451 1.712494 1.508925 
1 1 1   12   18   37 o   89.755   0.7407   80.729   1.3231   79.965   1.9660   81.360   1.7888   89.361   1.1000   90.149   0.9921 -0.7879257 1.481332 
1 1 1   12   18   38 o   50.441   0.7334   25.486   0.7363   25.568   0.9948   25.387   1.0950   50.534   0.9843   50.348   1.0874 0.1859779 1.466748 
1 1 1   12   18   39 o   59.256   0.6478   35.176   0.7670   35.643   1.0655   34.674   1.1049   59.666   0.8929   58.846   0.9388 0.8198318 1.295574 
1 1 1   12   18   40 o   52.944   0.6276   28.059   0.6621   27.970   0.8978   28.165   0.9804   52.855   0.8493   53.033   0.9243 -0.1778145 1.255265 
1 1 1   12   18   41 o   44.559   0.6194   19.718   0.5464   18.797   0.7162   20.999   0.8451   43.329   0.8265   45.789   0.9228 -2.460190 1.238824 
1 1 1   12   18   42 f   59.905   0.5452   35.859   0.6510   35.068   0.8812   36.809   0.9660   59.182   0.7445   60.628   0.7967 -1.446251 1.090369 
1 1 1   12   18   43 o   22.991   0.8815   5.2357   0.3981   4.9507   0.5108   5.6766   0.6354   22.212   1.1499   23.770   1.3365 -1.558157 1.763053 
1 1 1   12   18   44 o   7.0697   1.9914   0.2194   0.4254   0.4975   0.6539   0.0154   0.5602   8.0083   3.0102   6.1311   2.6079 1.877215 3.982775 
1 1 1   12   18   45 o   25.533   0.7355   6.5396   0.3683   6.5272   0.4760   6.5582   0.5812   25.511   0.9330   25.554   1.1372 -0.4265594E-01 1.470939 
1 1 1   12   18   46 o   13.707   1.1961   1.8895   0.3214   1.8425   0.4131   1.9617   0.5117   13.507   1.5292   13.907   1.8396 -0.3996506 2.392148 
1 1 1   12   18   47 o   9.8107   1.6697   0.9030   0.2993   0.7232   0.3508   1.3851   0.5743   8.2554   2.1150   11.366   2.5842 -3.110481 3.339363 
1 1 1   12   18   48 o   21.619   0.7627   4.7108   0.3290   4.7835   0.4519   4.6288   0.4799   21.803   1.0364   21.436   1.1193 0.3665581 1.525434 
1 1 1   12   18   49 o   16.040   0.8635   2.6108   0.2757   2.4636   0.4029   2.7404   0.3780   15.603   1.2911   16.476   1.1471 -0.8737593 1.727035 
1 1 1   12   18   50 o   16.682   0.6494   2.8830   0.2053   3.0875   0.2582   2.5306   0.3388   17.532   0.7362   15.833   1.0700 1.699203 1.298787 
1 1 1   12   18   51 o   34.823   0.3330   12.155   0.2296   12.168   0.3040   12.138   0.3503   34.849   0.4362   34.797   0.5033 0.5253601E-01 0.6660309 
1 1 1   12   18   52 o   4.4086   1.2584   0.0938   0.1743   0.1724   0.2262  -0.0211   0.2734   4.6847   1.7681   4.1325   1.7911 0.5521364 2.516791 
1 1 1   12   18   53 o   25.006   0.2975   6.3583   0.1273   6.4446   0.1467   6.0949   0.2562   25.371   0.2892   24.640   0.5200 0.7308712 0.5949807 
1 1 1   12   18   54 o   22.919   0.2609   5.4039   0.1072   5.5926   0.1274   4.9465   0.1984   23.634   0.2696   22.203   0.4467 1.430979 0.5217258 
1 1 1   12   18   55 o   8.3282   0.7145   0.7035   0.1137   0.6934   0.1408   0.7223   0.1926   8.2674   0.8515   8.3889   1.1477 -0.1215000 1.429061 
1 1 1   12   18   56 o   15.649   0.1889   2.4635   0.0587   2.5542   0.0795   2.3546   0.0871   15.969   0.2490   15.329   0.2842 0.6401196 0.3778825 
1 1 1   12   18   57 o   4.3724   1.1922   0.1104   0.1590  -0.0539   0.2193   0.2925   0.2309   3.4828   1.5512   5.2619   1.8108 -1.779019 2.384369 
1 1 1   12   18   58 o   4.6887   1.1916   0.2180   0.1434   0.1688   0.1982   0.2722   0.2078   4.3482   1.6512   5.0291   1.7186 -0.6809177 2.383291 
1 1 1   12   18   59 o   13.998   0.5305   2.0088   0.1477   1.9867   0.1983   2.0363   0.2214   13.930   0.7116   14.067   0.7871 -0.1363525 1.061072 
1 1 1   12   18   60 o   14.259   0.4748   2.1002   0.1334   2.1895   0.1765   1.9815   0.2036   14.649   0.6025   13.869   0.7339 0.7797947 0.9495594 
1 1 1   12   18   61 o   5.1275   1.1467   0.3010   0.1290   0.2482   0.1634   0.3882   0.2101   4.6349   1.5240   5.6200   1.7138 -0.9851360 2.293384 
1 1 1   12   18   62 o   3.1522   0.9633   0.0232   0.1131  -0.0493   0.1761   0.0741   0.1475   2.9759   1.3528   3.3285   1.3719 -0.3525748 1.926692 
1 1 1   12   18   63 o   4.9619   0.9024   0.2961   0.0902   0.3295   0.1317   0.2667   0.1237   5.2315   1.2700   4.6923   1.2823 0.5391965 1.804825 
1 1 1   12   18   64 o   11.205   0.3700   1.3563   0.0618   1.2079   0.1454   1.3890   0.0683   10.686   0.6803   11.724   0.2913 -1.037324 0.7400868 
1 1 1   12   18   65 o   2.9463   0.9058   0.0272   0.1012  -0.0266   0.1425   0.0820   0.1438   2.6776   1.2172   3.2149   1.3419 -0.5372646 1.811676 
1 1 1   12   18   66 o   7.3712   0.4400   0.5579   0.0460   0.5860   0.1196   0.5530   0.0498   7.3582   0.8127   7.3841   0.3375 -0.2592421E-01 0.8800182 
1 1 1   12   18   67 o   4.9291   0.6759   0.2851   0.0599   0.2453   0.1064   0.3035   0.0724   4.4992   1.1709   5.3589   0.6757 -0.8597379 1.351889 
1 1 1   12   18   68 o   3.0879   0.7742   0.0990   0.0566   0.0882   0.0681   0.1233   0.1018   2.8568   0.9832   3.3191   1.1962 -0.4623294 1.548444 
1 1 1   12   18   69 o   6.8525   0.4244   0.4909   0.0581   0.4849   0.0836   0.4964   0.0808   6.8051   0.6145   6.8998   0.5856 -0.9467220E-01 0.8488715 
1 1 1   12   18   70 o   2.5517   0.7432   0.0349   0.0634   0.0753   0.0880  -0.0086   0.0914   2.8334   1.0934   2.2699   1.0070 0.5634756 1.486417 
1 1 1   12   18   71 o   2.7246   0.7209   0.0701   0.0541   0.0960   0.0760   0.0435   0.0770   2.9716   1.0372   2.4775   1.0016 0.4940863 1.441881 
1 1 1   12   18   72 o   2.0073   0.6465  -0.0332   0.0574  -0.0202   0.0787  -0.0480   0.0839   2.0472   0.9200   1.9673   0.9084 0.7988560E-01 1.292913 
1 1 1   12   19    0 o   53.976   1.6050   29.301   2.4409   29.301   2.4409   29.301   2.4409   53.976   2.2698   53.976   2.2698 0.000000 0.000000 
1 1 1   12   19    1 o   55.573   1.5627   30.909   1.7368   31.338   2.4604   30.483   2.4521   55.958   2.1984   55.188   2.2216 0.7692566 3.125467 
1 1 1   12   19    2 o  119.074   1.0964  141.897   2.6101  144.395   3.6613  139.316   3.7220  120.141   1.5237  118.007   1.5770 2.133545 2.192886 
1 1 1   12   19    3 o   26.900   3.0859   7.2552   1.6585   7.3538   2.4067   7.1661   2.2888   27.072   4.4449   26.728   4.2817 0.3446541 6.171725 
1 1 1   12   19    4 o   77.277   1.3826   59.767   2.1303   59.627   3.1363   59.887   2.9027   77.191   2.0315   77.363   1.8760 -0.1717758 2.765227 
1 1 1   12   19    5 o  284.628   1.5620  810.900   8.8826  809.242   12.852  812.417   12.291  284.344   2.2599  284.913   2.1569 -0.5686340 3.124040 
1 1 1   12   19    6 o   64.325   1.4134   41.448   1.8137   42.018   2.4879   40.801   2.6497   64.800   1.9197   63.851   2.0749 0.9493217 2.826709 
1 1 1   12   19    7 o  137.425   1.0646  188.831   2.9250  193.089   4.2021  184.827   4.0742  138.927   1.5123  135.923   1.4987 3.004166 2.129146 
1 1 1   12   19    8 o  181.886   1.1891  331.005   4.3255  328.927   6.1115  333.092   6.1229  181.314   1.6853  182.458   1.6779 -1.144653 2.378163 
1 1 1   12   19    9 o  134.181   1.1593  180.174   3.0943  180.452   4.1669  179.833   4.6201  134.300   1.5513  134.062   1.7231 0.2379456 2.318566 
1 1 1   12   19   10 o   87.833   1.1426   77.204   2.0068   75.485   2.8422   78.912   2.8339   86.858   1.6361   88.808   1.5955 -1.950645 2.285285 
1 1 1   12   19   11 o  102.850   1.0894  105.811   2.2406  107.855   3.1969  103.838   3.1411  103.826   1.5396  101.874   1.5417 1.951790 2.178768 
1 1 1   12   19   12 o   16.519   3.7392   2.6822   1.4110   3.1349   1.9198   2.1504   2.0809   17.512   5.1453   15.526   5.4269 1.985966 7.478355 
1 1 1   12   19   13 o   91.989   1.1575   84.570   2.1280   81.907   2.9420   87.491   3.0817   90.472   1.6259   93.505   1.6479 -3.032372 2.314942 
1 1 1   12   19   14 f  183.822   1.2303  338.177   4.5230  338.225   6.3840  338.127   6.4091  183.836   1.7363  183.809   1.7434 0.2713013E-01 2.460559 
1 1 1   12   19   15 o   99.765   1.1129   99.600   2.2203  101.794   3.1482   97.429   3.1317  100.859   1.5607   98.672   1.5869 2.187561 2.225809 
1 1 1   12   19   16 o  119.458   1.0765  142.772   2.5716  144.800   3.6661  140.808   3.6082  120.292   1.5238  118.623   1.5209 1.669472 2.152919 
1 1 1   12   19   17 o  119.643   1.0457  142.978   2.4929  146.170   3.7053  140.338   3.3697  120.858   1.5329  118.428   1.4227 2.429733 2.091363 
1 1 1   12   19   18 o  202.466   1.3054  410.467   5.2820  407.514   7.6011  413.225   7.3452  201.757   1.8837  203.175   1.8076 -1.417877 2.610717 
1 1 1   12   19   19 o   68.619   1.0864   47.153   1.4893   47.883   2.0683   46.367   2.1462   69.172   1.4951   68.065   1.5766 1.106857 2.172748 
1 1 1   12   19   20 o   98.045   0.9467   96.207   1.8557   96.954   2.5960   95.427   2.6537   98.435   1.3187   97.655   1.3587 0.7798920 1.893399 
1 1 1   12   19   21 o   64.856   1.1369   42.113   1.4734   41.887   2.1268   42.322   2.0430   64.687   1.6439   65.025   1.5710 -0.3376770 2.273835 
1 1 1   12   19   22 o   48.844   1.2377   23.920   1.2066   24.484   1.6652   23.298   1.7507   49.453   1.6836   48.235   1.8147 1.217133 2.475431 
1 1 1   12   19   23 o   40.359   1.4379   16.313   1.1604   16.663   1.6575   15.975   1.6252   40.784   2.0320   39.933   2.0349 0.8508644 2.875701 
1 1 1   12   19   24 o   93.072   0.8586   86.680   1.5981   87.404   2.2643   85.962   2.2559   93.459   1.2114   92.685   1.2170 0.7741699 1.717119 
1 1 1   12   19   25 o   63.096   0.9940   39.824   1.2521   40.257   1.8307   39.443   1.7163   63.417   1.4434   62.776   1.3670 0.6410179 1.987967 
1 1 1   12   19   26 o  118.789   0.8353  141.210   1.9844  140.782   2.8069  141.637   2.8057  118.608   1.1833  118.969   1.1792 -0.3602829 1.670515 
1 1 1   12   19   27 o   76.850   0.8190   59.104   1.2588   59.500   1.7801   58.708   1.7803   77.107   1.1543   76.592   1.1622 0.5155716 1.638050 
1 1 1   12   19   28 o   32.973   1.3274   10.920   0.8727   11.869   1.2315   9.9627   1.2368   34.419   1.7891   31.527   1.9615 2.891596 2.654882 
1 1 1   12   19   29 o   47.771   1.0061   22.856   0.9609   23.374   1.3551   22.333   1.3628   48.315   1.4024   47.226   1.4429 1.089268 2.012118 
1 1 1   12   19   30 o   25.464   1.6510   6.5071   0.8404   6.2046   1.1776   6.8209   1.1996   24.860   2.3684   26.068   2.3009 -1.208271 3.302043 
1 1 1   12   19   31 o   47.967   0.9537   23.047   0.9146   22.481   1.2964   23.607   1.2906   47.380   1.3681   48.554   1.3290 -1.174496 1.907305 
1 1 1   12   19   32 f   57.156   0.8439   32.700   0.9645   33.016   1.3816   32.400   1.3470   57.424   1.2030   56.887   1.1840 0.5367355 1.687890 
1 1 1   12   19   33 o   59.936   0.7925   35.968   0.9499   35.719   1.3497   36.213   1.3372   59.730   1.1299   60.142   1.1117 -0.4121590 1.585084 
1 1 1   12   19   34 o   77.779   0.7436   60.560   1.1567   59.611   1.6278   61.528   1.6439   77.163   1.0547   78.394   1.0485 -1.231056 1.487230 
1 1 1   12   19   35 o   36.864   1.0392   13.610   0.7652   13.860   1.1151   13.388   1.0519   37.181   1.4995   36.547   1.4392 0.6343307 2.078415 
1 1 1   12   19   36 o   83.546   0.6863   69.862   1.1460   70.382   1.6543   69.382   1.5892   83.844   0.9865   83.249   0.9545 0.5948410 1.372684 
1 1 1   12   19   37 o   32.741   0.9924   10.828   0.6451   9.7218   0.9359   11.828   0.8904   31.130   1.5033   34.352   1.2961 -3.221565 1.984840 
1 1 1   12   19   38 o   99.855   0.6619   99.867   1.3214   99.101   1.8870  100.605   1.8511   99.477   0.9485  100.233   0.9234 -0.7560501 1.323709 
1 1 1   12   19   39 o   13.701   1.9786   1.9587   0.5240   2.3211   0.7683   1.6435   0.7165   14.920   2.6715   12.482   2.9193 2.438403 3.957187 
1 1 1   12   19   40 o   22.129   1.0467   4.9677   0.4556   5.2286   0.6021   4.6181   0.6969   22.826   1.3188   21.433   1.6259 1.393375 2.093496 
1 1 1   12   19   41 o   37.627   0.6657   14.011   0.4900   13.380   0.6246   15.021   0.7903   36.546   0.8545   38.707   1.0209 -2.161640 1.331353 
1 1 1   12   19   42 o   48.692   0.5459   23.809   0.5295   24.513   0.7234   22.996   0.7771   49.474   0.7311   47.909   0.8110 1.564507 1.091836 
1 1 1   12   19   43 o   6.7092   1.8164   0.2289   0.3512  -0.0238   0.4593   0.5845   0.5448   5.4525   2.3416   7.9659   2.7775 -2.513376 3.632873 
1 1 1   12   19   44 o   23.635   0.7435   5.5175   0.3467   5.0892   0.4485   6.1537   0.5466   22.518   0.9959   24.751   1.1042 -2.233057 1.486921 
1 1 1   12   19   45 o   19.977   0.7835   3.9993   0.3070   3.9429   0.3957   4.0846   0.4864   19.811   0.9987   20.143   1.2075 -0.3316956 1.566953 
1 1 1   12   19   46 o   18.298   0.8132   3.3883   0.2929   3.4725   0.3844   3.2717   0.4522   18.583   1.0342   18.014   1.2551 0.5690479 1.626351 
1 1 1   12   19   47 o   26.229   0.5251   7.0165   0.2698   7.6066   0.3574   6.2340   0.4115   27.544   0.6488   24.915   0.8259 2.629005 1.050251 
1 1 1   12   19   48 o   28.646   0.4831   8.1643   0.2663   7.9824   0.3322   8.4917   0.4455   28.216   0.5886   29.076   0.7661 -0.8599281 0.9661086 
1 1 1   12   19   49 o   21.714   0.5610   4.7741   0.2320   4.8532   0.2885   4.6292   0.3903   21.989   0.6560   21.438   0.9104 0.5505791 1.122084 
1 1 1   12   19   50 o   30.943   0.4615   9.6107   0.2855   9.3771   0.3975   9.8597   0.4103   30.555   0.6505   31.330   0.6548 -0.7753716 0.9229692 
1 1 1   12   19   51 o   17.505   0.6130   3.0971   0.2133   3.0646   0.3191   3.1232   0.2867   17.412   0.9162   17.598   0.8146 -0.1853962 1.226000 
1 1 1   12   19   52 o   8.0316   1.0835   0.7340   0.1636   0.9395   0.2148   0.4498   0.2526   9.6045   1.1182   6.4586   1.8563 3.145963 2.167081 
1 1 1   12   19   53 o   4.5138   1.1543   0.1341   0.1561   0.3313   0.2052  -0.1371   0.2406   5.5809   1.6919   3.4466   1.5707 2.134248 2.308651 
1 1 1   12   19   54 o   14.788   0.4309   2.3307   0.1121   2.4975   0.1332   1.9267   0.2074   15.774   0.4222   13.801   0.7513 1.973678 0.8617965 
1 1 1   12   19   55 o   21.303   0.2440   4.6010   0.0933   4.6645   0.1104   4.4418   0.1748   21.579   0.2558   21.028   0.4155 0.5507736 0.4879843 
1 1 1   12   19   56 o   4.2015   1.0426   0.1425   0.1121   0.0494   0.1444   0.2836   0.1778   3.3081   1.3595   5.0949   1.5810 -1.786731 2.085145 
1 1 1   12   19   57 o   9.0991   0.5658   0.9142   0.0548   0.9276   0.0573   0.7713   0.1874   9.6144   0.2978   8.5838   1.0917 1.030560 1.131537 
1 1 1   12   19   58 o   6.1034   0.8399   0.4661   0.0419   0.4728   0.0429   0.3299   0.1941   6.8599   0.3129   5.3469   1.6505 1.513017 1.679850 
1 1 1   12   19   59 o   8.0282   0.7810   0.6901   0.1229   0.6954   0.1595   0.6824   0.1928   8.1206   0.9819   7.9358   1.2149 0.1848497 1.562085 
1 1 1   12   19   60 o   13.300   0.4832   1.8454   0.1264   1.9825   0.1685   1.6690   0.1911   13.914   0.6054   12.685   0.7532 1.228699 0.9663163 
1 1 1   12   19   61 o   14.669   0.3840   2.2030   0.1107   2.2036   0.1440   2.2022   0.1732   14.703   0.4897   14.635   0.5916 0.6825829E-01 0.7680103 
1 1 1   12   19   62 o   2.6098   0.8527  -0.0619   0.1026  -0.0948   0.1655  -0.0413   0.1307   2.6678   1.2486   2.5518   1.1616 0.1159844 1.705348 
1 1 1   12   19   63 o   4.0783   0.9656   0.2116   0.0963   0.1433   0.1481   0.2615   0.1267   3.6039   1.4129   4.5527   1.3165 -0.9488194 1.931194 
1 1 1   12   19   64 o   5.2571   0.8109   0.3431   0.0821   0.2654   0.1349   0.3888   0.1035   4.5525   1.3702   5.9617   0.8677 -1.409176 1.621851 
1 1 1   12   19   65 o   3.0675   0.8379   0.0615   0.0772   0.1776   0.1217  -0.0164   0.0998   3.8160   1.3146   2.3189   1.0391 1.497122 1.675713 
1 1 1   12   19   66 o   7.9568   0.4971   0.6673   0.0784   0.8038   0.1156   0.5515   0.1065   8.7299   0.6624   7.1838   0.7415 1.546105 0.9942693 
1 1 1   12   19   67 o   2.7366   0.7752   0.0600   0.0653   0.0142   0.1084   0.0862   0.0819   2.5739   1.1219   2.8994   1.0700 -0.3255119 1.550308 
1 1 1   12   19   68 f   4.4282   0.7519   0.2309   0.0658   0.2250   0.0913   0.2373   0.0950   4.3727   1.0546   4.4838   1.0720 -0.1110964 1.503789 
1 1 1   12   19   69 o   2.6073   0.7567   0.0439   0.0631   0.0274   0.0853   0.0638   0.0937   2.4342   1.0256   2.7804   1.1129 -0.3461947 1.513404 
1 1 1   12   19   70 o   6.2823   0.4907   0.4391   0.0543   0.3688   0.0995   0.4690   0.0649   5.8132   0.8558   6.7515   0.4805 -0.9383636 0.9814851 
1 1 1   12   19   71 o   1.9192   0.6047  -0.0189   0.0478   0.0089   0.0676  -0.0467   0.0676   2.0963   0.8993   1.7421   0.8087 0.3542571 1.209458 
1 1 1   12   20    0 o   26.793   2.7394   7.4576   2.0049   7.4576   2.0049   7.4576   2.0049   26.793   3.8741   26.793   3.8741 0.000000 0.000000 
1 1 1   12   20    1 o  139.783   1.0521  195.490   2.9383  195.533   4.2515  195.451   4.0655  139.796   1.5206  139.770   1.4544 0.2584839E-01 2.104144 
1 1 1   12   20    2 o   35.864   2.0990   12.908   1.4987   12.674   2.2172   13.105   2.0336   35.560   3.1175   36.167   2.8114 -0.6070366 4.197938 
1 1 1   12   20    3 o   38.030   1.9097   14.497   1.4500   13.429   2.0399   15.588   2.0614   36.611   2.7859   39.449   2.6127 -2.837990 3.819315 
1 1 1   12   20    4 o   95.504   1.0439   91.258   1.9939   91.502   2.8214   91.015   2.8182   95.632   1.4752   95.377   1.4774 0.2551651 2.087766 
1 1 1   12   20    5 o   98.461   1.0412   96.869   2.0485   99.932   2.9746   94.107   2.8252   99.939   1.4882   96.983   1.4565 2.955521 2.082368 
1 1 1   12   20    6 o   96.882   1.0841   93.531   2.0885   90.526   2.7887   97.369   3.1517   95.119   1.4659   98.644   1.5975 -3.524887 2.168141 
1 1 1   12   20    7 o   16.885   3.6890   2.8574   1.3722   3.0993   1.9460   2.6183   1.9353   17.443   5.1950   16.326   5.2390 1.117809 7.378039 
1 1 1   12   20    8 o  106.005   1.0675  111.851   2.2371  108.740   2.9304  116.197   3.4633  104.251   1.4055  107.758   1.6070 -3.507011 2.134901 
1 1 1   12   20    9 o  149.205   1.0235  222.721   3.0539  220.764   4.2835  224.744   4.3553  148.539   1.4419  149.872   1.4530 -1.332306 2.047000 
1 1 1   12   20   10 o   44.727   1.6166   20.019   1.4449   20.386   2.0955   19.686   1.9949   45.117   2.3223   44.338   2.2497 0.7793388 3.233281 
1 1 1   12   20   11 o  212.303   1.2020  451.100   5.1035  451.927   7.2322  450.279   7.2028  212.497   1.7017  212.110   1.6979 0.3873901 2.403903 
1 1 1   12   20   12 o  131.455   1.0139  172.902   2.6655  173.757   3.7896  172.066   3.7499  131.777   1.4379  131.134   1.4298 0.6424408 2.027766 
1 1 1   12   20   13 o   61.147   1.2556   37.139   1.5283   40.349   2.3025   34.611   2.0433   63.489   1.8133   58.804   1.7373 4.685131 2.511253 
1 1 1   12   20   14 o   95.255   0.9957   90.784   1.8964   91.106   2.7160   90.478   2.6491   95.419   1.4232   95.091   1.3929 0.3280182 1.991429 
1 1 1   12   20   15 o  102.242   1.1879  104.674   2.4274  100.212   3.4309  109.147   3.4349  100.058   1.7144  104.427   1.6447 -4.369659 2.375757 
1 1 1   12   20   16 o  100.781   0.9510  101.653   1.9163  104.654   2.7103   98.652   2.7099  102.270   1.3251   99.292   1.3646 2.978050 1.902099 
1 1 1   12   20   17 o   83.362   1.0911   69.528   1.8187   68.504   2.5371   70.610   2.6085   82.731   1.5333   83.993   1.5528 -1.261383 2.182272 
1 1 1   12   20   18 o  179.716   1.2365  322.904   4.4124  327.135   6.6700  319.611   5.8839  180.749   1.8451  178.682   1.6465 2.066589 2.472912 
1 1 1   12   20   19 o   51.559   1.3391   26.686   1.3775   28.042   1.9175   25.240   1.9802   52.918   1.8117   50.199   1.9723 2.719254 2.678138 
1 1 1   12   20   20 o   28.366   2.1203   8.1763   1.1880   9.0891   1.6238   7.1247   1.7428   30.101   2.6972   26.631   3.2722 3.470299 4.240520 
1 1 1   12   20   21 o   81.343   0.9539   66.209   1.5517   67.280   2.2114   65.169   2.1780   81.991   1.3486   80.695   1.3495 1.296516 1.907835 
1 1 1   12   20   22 o  102.166   0.9103  104.450   1.8599  103.756   2.6100  105.166   2.6510  101.821   1.2817  102.510   1.2931 -0.6891937 1.820617 
1 1 1   12   20   23 o  103.410   0.9557  106.911   1.9692  105.639   2.6652  108.441   2.9223  102.737   1.2971  104.083   1.4038 -1.345909 1.911336 
1 1 1   12   20   24 o   23.956   1.9671   5.7251   0.9320   4.6234   1.2661   7.0279   1.3768   21.451   2.9512   26.461   2.6016 -5.010208 3.934180 
1 1 1   12   20   25 f   59.654   0.9697   35.677   1.1553   37.251   1.6171   34.035   1.6511   61.002   1.3254   58.306   1.4159 2.696548 1.939435 
1 1 1   12   20   26 o   87.400   0.9251   76.561   1.6143   78.317   2.2339   74.643   2.3354   88.453   1.2627   86.347   1.3523 2.106033 1.850227 
1 1 1   12   20   27 o   66.823   0.9101   44.702   1.2162   45.608   1.7238   43.805   1.7161   67.497   1.2769   66.148   1.2972 1.348564 1.820215 
1 1 1   12   20   28 o   18.068   2.4705   3.3615   0.8737   2.9518   1.2298   3.7789   1.2415   16.767   3.7604   19.368   3.2051 -2.600410 4.940985 
1 1 1   12   20   29 o   21.154   1.9239   4.5035   0.8133   4.3085   1.1515   4.6977   1.1490   20.694   2.7823   21.614   2.6579 -0.9202976 3.847813 
1 1 1   12   20   30 o   72.886   0.8118   53.175   1.1832   53.893   1.6873   52.479   1.6597   73.370   1.1498   72.402   1.1462 0.9685516 1.623531 
1 1 1   12   20   31 o   85.627   0.7787   73.410   1.3334   72.665   1.8904   74.148   1.8810   85.194   1.1095   86.061   1.0928 -0.8663330 1.557311 
1 1 1   12   20   32 o   68.163   0.7555   46.532   1.0297   45.653   1.4648   47.390   1.4477   67.526   1.0846   68.801   1.0521 -1.274940 1.511041 
1 1 1   12   20   33 o   50.929   0.8038   25.981   0.8185   26.217   1.1456   25.736   1.1698   51.166   1.1195   50.692   1.1538 0.4739418 1.607660 
1 1 1   12   20   34 o   88.768   0.6665   78.884   1.1833   78.756   1.6795   79.011   1.6674   88.696   0.9468   88.840   0.9384 -0.1444550 1.333031 
1 1 1   12   20   35 o   59.975   0.6782   36.019   0.8134   35.800   1.1578   36.232   1.1430   59.795   0.9682   60.155   0.9500 -0.3606796 1.356406 
1 1 1   12   20   36 o   66.653   0.6802   44.444   0.8963   44.798   1.3784   44.185   1.1799   66.875   1.0306   66.430   0.8880 0.4451828 1.360430 
1 1 1   12   20   37 o   54.634   0.6565   29.894   0.7171   29.915   1.0013   29.872   1.0275   54.655   0.9160   54.614   0.9407 0.4133606E-01 1.312978 
1 1 1   12   20   38 o   80.024   0.6127   64.201   0.9792   62.580   1.4127   65.700   1.3585   79.047   0.8936   81.001   0.8386 -1.954048 1.225454 
1 1 1   12   20   39 o   32.979   0.8155   10.909   0.5376   10.897   0.7474   10.922   0.7739   32.962   1.1337   32.996   1.1727 -0.3361130E-01 1.631054 
1 1 1   12   20   40 o   41.410   0.6364   17.163   0.5266   17.696   0.7640   16.681   0.7269   42.020   0.9091   40.799   0.8908 1.220604 1.272798 
1 1 1   12   20   41 o   17.793   1.1342   3.2473   0.3924   3.4782   0.5105   2.9138   0.6136   18.598   1.3725   16.987   1.8060 1.610214 2.268398 
1 1 1   12   20   42 o   6.6289   1.8411   0.2622   0.3534   0.2094   0.4641   0.3351   0.5451   6.2267   2.4823   7.0311   2.7197 -0.8043938 3.682237 
1 1 1   12   20   43 o   14.377   1.3780   2.0862   0.3899   2.1726   0.6136   2.0277   0.5049   14.607   2.1004   14.147   1.7844 0.4598246 2.756037 
1 1 1   12   20   44 o   25.497   0.6531   6.5866   0.3281   6.9155   0.4349   6.1522   0.4998   26.253   0.8282   24.742   1.0100 1.511320 1.306146 
1 1 1   12   20   45 o   17.956   0.8506   3.2565   0.3048   3.3719   0.4225   3.1313   0.4402   18.294   1.1548   17.618   1.2492 0.6760559 1.701206 
1 1 1   12   20   46 o   36.309   0.4998   13.253   0.3456   13.308   0.4283   13.149   0.5850   36.437   0.5877   36.181   0.8085 0.2564201 0.9995307 
1 1 1   12   20   47 o   31.751   0.4396   10.152   0.2764   10.415   0.3685   9.8143   0.4177   32.230   0.5717   31.272   0.6679 0.9576092 0.8792141 
1 1 1   12   20   48 o   28.363   0.4639   8.1249   0.2485   8.2268   0.3059   7.9270   0.4262   28.645   0.5339   28.081   0.7589 0.5642109 0.9278719 
1 1 1   12   20   49 o   10.572   0.9962   1.2153   0.1928   1.4080   0.2492   0.9279   0.3043   11.793   1.0567   9.3514   1.6890 2.441145 1.992311 
1 1 1   12   20   50 o   8.3710   1.1818   0.7723   0.1879   0.8794   0.2415   0.6083   0.2991   9.2720   1.3025   7.4700   1.9724 1.802022 2.363654 
1 1 1   12   20   51 o   19.862   0.4407   3.9906   0.1618   4.0268   0.1953   3.9110   0.2892   20.030   0.4874   19.695   0.7343 0.3356895 0.8813462 
1 1 1   12   20   52 o   17.626   0.5633   3.1442   0.1983   3.3723   0.2822   2.9219   0.2786   18.264   0.7727   16.989   0.8199 1.274866 1.126631 
1 1 1   12   20   53 o   7.6404   1.1840   0.6425   0.1764   0.7256   0.2480   0.5575   0.2510   8.1851   1.5707   7.0957   1.7719 1.089387 2.367903 
1 1 1   12   20   54 o   11.656   0.5579   1.4173   0.1246   1.5263   0.1591   1.2442   0.2004   12.283   0.6474   11.029   0.9087 1.254395 1.115744 
1 1 1   12   20   55 o   19.420   0.3200   3.9176   0.0944   3.9860   0.1044   3.6117   0.2208   19.942   0.2617   18.897   0.5841 1.045313 0.6400806 
1 1 1   12   20   56 o   6.6749   0.8324   0.4848   0.1054   0.5126   0.1364   0.4436   0.1660   7.0264   0.9710   6.3235   1.3522 0.7028904 1.664729 
1 1 1   12   20   57 o   13.403   0.2872   1.9609   0.0639   2.1057   0.0741   1.5370   0.1267   14.488   0.2556   12.318   0.5143 2.169833 0.5743577 
1 1 1   12   20   58 o   6.6149   0.6521   0.4421   0.0790   0.4181   0.0934   0.5026   0.1480   6.3676   0.7335   6.8622   1.0784 -0.4945822 1.304211 
1 1 1   12   20   59 o   5.5609   0.6313   0.3406   0.0559   0.3494   0.0637   0.3113   0.1167   5.8534   0.5440   5.2685   1.1394 0.5849056 1.262614 
1 1 1   12   20   60 o   9.9076   0.5187   1.0288   0.1012   1.0032   0.1563   1.0473   0.1327   9.7610   0.8004   10.054   0.6601 -0.2932186 1.037499 
1 1 1   12   20   61 f   5.0412   0.9911   0.3232   0.1041   0.3538   0.1357   0.2793   0.1624   5.4152   1.2732   4.6671   1.5192 0.7481165 1.982168 
1 1 1   12   20   62 o   3.5690   0.9682   0.1424   0.0960   0.1443   0.1248   0.1396   0.1502   3.5509   1.3191   3.5871   1.4177 -0.3618145E-01 1.936456 
1 1 1   12   20   63 o   3.5549   0.9404   0.1447   0.0903   0.1186   0.1434   0.1618   0.1163   3.4312   1.3753   3.6786   1.2830 -0.2473714 1.880847 
1 1 1   12   20   64 o   5.7576   0.7276   0.3721   0.0796   0.4102   0.1304   0.3496   0.1004   5.8750   1.1512   5.6402   0.8903 0.2348547 1.455279 
1 1 1   12   20   65 o   3.5335   0.8423   0.1512   0.0735   0.1870   0.0895   0.0769   0.1290   3.9652   1.0936   3.1019   1.2814 0.8633511 1.684615 
1 1 1   12   20   66 o   2.5122   0.7795   0.0052   0.0755   0.0223   0.1080  -0.0111   0.1056   2.6165   1.1298   2.4079   1.0742 0.2085617 1.558949 
1 1 1   12   20   67 o   3.3778   0.7960   0.1267   0.0673   0.0608   0.0962   0.1902   0.0943   2.7745   1.1204   3.9811   1.1310 -1.206550 1.591980 
1 1 1   12   20   68 o   3.0931   0.7504   0.1057   0.0563   0.0897   0.0789   0.1224   0.0805   2.9196   1.0530   3.2667   1.0694 -0.3470447 1.500804 
1 1 1   12   20   69 o   2.4321   0.6910   0.0427   0.0514   0.0488   0.0730   0.0368   0.0724   2.4880   0.9870   2.3762   0.9673 0.1118202 1.381974 
1 1 1   12   20   70 o   3.5016   0.6358   0.1409   0.0456   0.1076   0.0654   0.1723   0.0635   3.0823   0.9595   3.9209   0.8344 -0.8385198 1.271572 
1 1 1   12   21    0 o   82.567   1.0318   68.258   2.4080   68.258   2.4080   68.258   2.4080   82.567   1.4592   82.567   1.4592 0.000000 0.000000 
1 1 1   12   21    1 o   36.592   1.8007   13.413   1.3176   13.584   1.8819   13.248   1.8454   36.821   2.5555   36.364   2.5375 0.4569016 3.601328 
1 1 1   12   21    2 o  106.939   1.1268  114.298   2.4067  117.137   3.5131  111.787   3.3037  108.188   1.6236  105.691   1.5629 2.496452 2.253619 
1 1 1   12   21    3 o  201.634   1.1661  406.890   4.7024  406.543   6.6399  407.240   6.6606  201.548   1.6472  201.720   1.6510 -0.1723633 2.332165 
1 1 1   12   21    4 o   72.172   1.1469   52.145   1.6492   51.950   2.4385   52.308   2.2390   72.046   1.6923   72.299   1.5485 -0.2528381 2.293834 
1 1 1   12   21    5 o  129.081   1.0166  166.735   2.6138  166.843   3.5413  166.606   3.8740  129.131   1.3712  129.032   1.5012 0.9924316E-01 2.033164 
1 1 1   12   21    6 o   25.590   2.4359   6.5756   1.2460   6.7714   1.7536   6.3760   1.7708   25.976   3.3754   25.203   3.5131 0.7735157 4.871872 
1 1 1   12   21    7 o   78.811   1.0372   62.161   1.6343   62.499   2.2858   61.808   2.3376   79.030   1.4461   78.591   1.4872 0.4397354 2.074374 
1 1 1   12   21    8 o   61.324   1.1650   37.638   1.4286   37.581   2.0011   37.697   2.0401   61.277   1.6329   61.371   1.6621 -0.9362411E-01 2.329974 
1 1 1   12   21    9 o  198.494   1.1429  394.313   4.5371  392.094   6.3816  396.582   6.4519  197.930   1.6121  199.059   1.6206 -1.128555 2.285866 
1 1 1   12   21   10 o  153.372   1.0954  234.990   3.3402  239.242   5.0247  231.624   4.4711  154.606   1.6250  152.137   1.4694 2.469101 2.190858 
1 1 1   12   21   11 o  194.421   1.1192  378.179   4.3507  384.059   6.2457  372.636   6.0640  195.888   1.5942  192.955   1.5714 2.932709 2.238446 
1 1 1   12   21   12 o   31.833   1.8268   10.160   1.1627   10.312   1.6319   10.004   1.6570   32.075   2.5438   31.590   2.6226 0.4843006 3.653679 
1 1 1   12   21   13 o  125.610   0.9235  157.871   2.3198  159.100   3.2951  156.664   3.2666  126.094   1.3066  125.125   1.3053 0.9691315 1.846917 
1 1 1   12   21   14 o   11.619   3.1910   0.7822   1.0773   0.3029   1.5028   1.2888   1.5450   10.568   4.3699   12.669   4.6511 -2.101371 6.381944 
1 1 1   12   21   15 o   89.807   0.9181   80.716   1.6487   81.021   2.3106   80.400   2.3532   89.981   1.2839   89.634   1.3127 0.3469620 1.836181 
1 1 1   12   21   16 o   66.719   0.9978   44.505   1.3305   43.367   1.8401   45.753   1.9261   65.826   1.3977   67.611   1.4244 -1.785645 1.995585 
1 1 1   12   21   17 o   55.791   1.1370   31.162   1.2686   31.232   1.8023   31.092   1.7860   55.853   1.6134   55.729   1.6024 0.1245804 2.273954 
1 1 1   12   21   18 o   50.221   1.2430   25.264   1.2450   25.174   1.8294   25.341   1.6991   50.135   1.8244   50.307   1.6888 -0.1724434 2.486061 
1 1 1   12   21   19 o  148.940   0.9791  222.002   2.9164  219.266   4.0928  224.824   4.1569  148.008   1.3826  149.872   1.3868 -1.863525 1.958292 
1 1 1   12   21   20 o  141.071   0.9473  199.158   2.6723  200.946   3.8238  197.451   3.7360  141.689   1.3494  140.453   1.3300 1.235825 1.894630 
1 1 1   12   21   21 o  114.005   0.8876  130.099   2.0235  131.671   2.8524  128.506   2.8711  114.699   1.2434  113.310   1.2669 1.388939 1.775159 
1 1 1   12   21   22 o   46.379   1.3470   21.579   1.2481   20.709   1.7807   22.419   1.7498   45.456   1.9587   47.302   1.8496 -1.845367 2.693954 
1 1 1   12   21   23 f   75.689   1.0475   57.357   1.5851   57.706   2.2745   57.028   2.2103   75.912   1.4981   75.467   1.4644 0.4448776 2.094943 
1 1 1   12   21   24 o   32.375   1.7491   10.529   1.1306   10.635   1.5580   10.412   1.6431   32.550   2.3932   32.200   2.5515 0.3504066 3.498240 
1 1 1   12   21   25 o   19.018   2.7010   3.7965   0.9910   4.1606   1.3874   3.4173   1.4159   20.005   3.5988   18.032   4.0286 1.972952 5.401957 
1 1 1   12   21   26 o   45.168   1.3370   20.641   1.1940   21.972   1.6056   18.994   1.7858   46.823   1.7145   43.513   2.0521 3.310146 2.674044 
1 1 1   12   21   27 o   43.158   1.2688   18.666   1.0948   18.343   1.5235   19.011   1.5742   42.773   1.7810   43.544   1.8076 -0.7703133 2.537546 
1 1 1   12   21   28 o   13.540   2.8989   1.8558   0.8564   1.5507   1.1816   2.1933   1.2429   12.573   4.0981   14.506   4.1014 -1.933264 5.797863 
1 1 1   12   21   29 o   19.607   2.2101   4.1370   0.7908   2.1899   1.1064   6.1714   1.1309   14.434   3.7856   24.779   2.2819 -10.34515 4.420153 
1 1 1   12   21   30 o  138.727   0.8527  192.749   2.3658  192.462   3.3351  193.041   3.3567  138.623   1.2029  138.831   1.2089 -0.2076111 1.705420 
1 1 1   12   21   31 o   21.222   1.6268   4.5356   0.6880   4.0617   0.9648   5.0260   0.9815   20.087   2.4015   22.357   2.1950 -2.269897 3.253522 
1 1 1   12   21   32 o   60.108   0.7303   36.178   0.8779   36.819   1.2435   35.542   1.2396   60.639   1.0253   59.577   1.0403 1.062305 1.460656 
1 1 1   12   21   33 o   56.660   0.7152   32.160   0.8101   31.715   1.1581   32.587   1.1336   56.275   1.0290   57.046   0.9936 -0.7705803 1.430422 
1 1 1   12   21   34 o   60.459   0.6769   36.579   0.8171   37.061   1.1947   36.154   1.1200   60.831   0.9819   60.087   0.9320 0.7441788 1.353810 
1 1 1   12   21   35 o   71.770   0.6243   51.585   0.8959   50.180   1.2655   52.996   1.2685   70.790   0.8939   72.751   0.8718 -1.961563 1.248625 
1 1 1   12   21   36 o   32.520   0.9265   10.533   0.5971   11.154   0.9185   10.079   0.7858   33.337   1.3775   31.702   1.2394 1.635660 1.853015 
1 1 1   12   21   37 o   18.008   1.3870   3.2770   0.4980   2.9908   0.7049   3.5622   0.7037   17.214   2.0475   18.801   1.8715 -1.586782 2.773929 
1 1 1   12   21   38 o   45.753   0.6473   20.988   0.5913   20.811   0.8590   21.147   0.8152   45.567   0.9426   45.939   0.8873 -0.3720894 1.294530 
1 1 1   12   21   39 o   8.9239   2.0774   0.7642   0.4482   0.4109   0.6546   1.0760   0.6151   7.7267   2.9822   10.121   2.8929 -2.394323 4.154825 
1 1 1   12   21   40 o   23.265   0.9347   5.4473   0.4342   5.3465   0.6287   5.5393   0.6005   23.054   1.3635   23.475   1.2790 -0.4202538 1.869452 
1 1 1   12   21   41 o   25.628   0.8199   6.5947   0.4200   6.9229   0.6042   6.2880   0.5842   26.245   1.1511   25.011   1.1679 1.234335 1.639876 
1 1 1   12   21   42 o   24.444   0.8842   5.9162   0.4253   6.5766   0.6771   5.4860   0.5466   25.540   1.3256   23.348   1.1705 2.192787 1.768355 
1 1 1   12   21   43 o   17.329   0.8950   3.0416   0.3057   3.1123   0.4025   2.9451   0.4700   17.581   1.1446   17.076   1.3762 0.5049896 1.790030 
1 1 1   12   21   44 o   38.551   0.4980   14.878   0.3835   15.477   0.5600   14.350   0.5262   39.278   0.7129   37.824   0.6956 1.453686 0.9960154 
1 1 1   12   21   45 o   28.880   0.5461   8.4137   0.2911   8.4727   0.3506   8.2827   0.5225   29.069   0.6030   28.691   0.9106 0.3774223 1.092156 
1 1 1   12   21   46 o   26.251   0.4880   6.8894   0.2501   6.7852   0.3195   7.0544   0.4020   26.007   0.6143   26.495   0.7585 -0.4885654 0.9760634 
1 1 1   12   21   47 o   29.312   0.4719   8.5448   0.2601   8.3840   0.3163   8.8804   0.4570   28.912   0.5471   29.713   0.7690 -0.8004570 0.9437413 
1 1 1   12   21   48 o   22.008   0.4767   4.8943   0.2058   4.9992   0.2680   4.7435   0.3214   22.310   0.6007   21.707   0.7402 0.6030178 0.9533032 
1 1 1   12   21   49 o   12.304   0.7689   1.5729   0.1835   1.7100   0.2392   1.3768   0.2861   12.999   0.9202   11.610   1.2320 1.389193 1.537722 
1 1 1   12   21   50 o   6.5371   1.2573   0.4690   0.1683   0.5039   0.2200   0.4196   0.2615   6.8200   1.6321   6.2543   1.9129 0.5657077 2.514527 
1 1 1   12   21   51 o   9.6450   0.8342   1.0068   0.1517   1.1963   0.1982   0.7391   0.2357   10.850   0.9135   8.4397   1.3962 2.410726 1.668484 
1 1 1   12   21   52 o   8.6315   0.9002   0.8374   0.1397   1.0003   0.1800   0.5904   0.2216   9.9074   0.9082   7.3556   1.5545 2.551810 1.800352 
1 1 1   12   21   53 o   8.6107   0.8089   0.7830   0.1351   0.8327   0.1748   0.7094   0.2127   9.0003   0.9713   8.2211   1.2938 0.7792511 1.617806 
1 1 1   12   21   54 o   17.148   0.4492   2.9779   0.1537   3.0455   0.2259   2.9194   0.2098   17.323   0.6519   16.973   0.6181 0.3497581 0.8983728 
1 1 1   12   21   55 o   25.041   0.3025   6.3174   0.1509   6.3459   0.2238   6.2936   0.2044   25.085   0.4460   24.998   0.4088 0.8681870E-01 0.6050026 
1 1 1   12   21   56 o   14.050   0.3003   2.0983   0.0698   2.1913   0.0800   1.8015   0.1429   14.776   0.2707   13.325   0.5362 1.450948 0.6006666 
1 1 1   12   21   57 o   5.6834   0.8111   0.3577   0.0878   0.3550   0.1145   0.3616   0.1370   5.7022   1.0424   5.6646   1.2430 0.3759527E-01 1.622251 
1 1 1   12   21   58 o   3.3419   0.8958   0.1011   0.0819   0.0974   0.1090   0.1059   0.1240   3.2645   1.2287   3.4192   1.3038 -0.1547425 1.791585 
1 1 1   12   21   59 o   5.4436   0.9019   0.3435   0.0961   0.3981   0.1461   0.3021   0.1274   5.8188   1.2900   5.0683   1.2608 0.7505226 1.803786 
1 1 1   12   21   60 o   5.3496   0.9217   0.3591   0.1008   0.2451   0.1469   0.4605   0.1386   4.4108   1.4451   6.2885   1.1445 -1.877713 1.843404 
1 1 1   12   21   61 o   3.6178   0.9610   0.1509   0.0945   0.1430   0.1388   0.1576   0.1289   3.5742   1.3747   3.6615   1.3433 -0.8732772E-01 1.922086 
1 1 1   12   21   62 o   5.6202   0.9133   0.3564   0.0979   0.2575   0.1201   0.5529   0.1693   4.5471   1.2715   6.6933   1.3114 -2.146249 1.826555 
1 1 1   12   21   63 o   2.5505   0.8062  -0.0105   0.0847   0.0140   0.1124  -0.0427   0.1289   2.6093   1.1397   2.4917   1.1405 0.1176419 1.612374 
1 1 1   12   21   64 o   3.3803   0.8707   0.1291   0.0781   0.0813   0.1258   0.1590   0.0995   3.1103   1.2720   3.6504   1.1893 -0.5401762 1.741400 
1 1 1   12   21   65 o   2.3633   0.7207   0.0091   0.0624  -0.0159   0.0852   0.0380   0.0917   2.1550   0.9632   2.5717   1.0724 -0.4167099 1.441482 
1 1 1   12   21   66 o   2.3358   0.7174   0.0053   0.0618   0.0287   0.0955  -0.0115   0.0811   2.5417   1.0787   2.1299   0.9461 0.4118450 1.434885 
1 1 1   12   21   67 o   2.4358   0.7326   0.0184   0.0629  -0.0083   0.0855   0.0498   0.0929   2.2040   0.9763   2.6677   1.0925 -0.4636815 1.465175 
1 1 1   12   21   68 o   2.6370   0.7320   0.0591   0.0563   0.0537   0.0774   0.0650   0.0820   2.5701   1.0173   2.7040   1.0528 -0.1338530 1.464006 
1 1 1   12   21   69 o   3.1123   0.6887   0.1108   0.0481   0.1249   0.0636   0.0920   0.0736   3.3053   0.9252   2.9192   1.0203 0.3860972 1.377342 
1 1 1   12   22    0 o   20.648   3.1857   4.8356   1.6281   4.8356   1.6281   4.8356   1.6281   20.648   4.5053   20.648   4.5053 0.000000 0.000000 
1 1 1   12   22    1 o  151.942   1.0317  231.206   3.1249  228.919   4.5961  233.172   4.2615  151.238   1.5195  152.646   1.3959 -1.408157 2.063338 
1 1 1   12   22    2 o   36.815   1.6359   13.600   1.2018   14.632   1.6987   12.566   1.7005   38.218   2.2223   35.411   2.4011 2.806316 3.271701 
1 1 1   12   22    3 o   77.760   1.0740   60.496   1.6699   61.392   2.3948   59.647   2.3296   78.320   1.5289   77.200   1.5088 1.120049 2.148016 
1 1 1   12   22    4 o   59.042   1.1661   34.925   1.3754   35.670   1.9127   34.128   1.9794   59.696   1.6020   58.388   1.6950 1.308010 2.332293 
1 1 1   12   22    5 o   65.885   1.0651   43.452   1.4033   44.114   1.9789   42.783   1.9904   66.391   1.4903   65.380   1.5222 1.011032 2.130297 
1 1 1   12   22    6 o  142.282   0.9631  202.581   2.7406  201.715   3.8595  203.461   3.8923  141.976   1.3592  142.589   1.3649 -0.6128998 1.926227 
1 1 1   12   22    7 o   74.155   1.0346   54.956   1.5293   54.087   2.0722   55.995   2.2665   73.515   1.4093   74.796   1.5151 -1.280586 2.069258 
1 1 1   12   22    8 o   95.560   0.9110   91.380   1.7410   91.670   2.4543   91.087   2.4702   95.713   1.2821   95.407   1.2945 0.3055115 1.822002 
1 1 1   12   22    9 o   93.040   0.9984   86.435   1.8555   90.623   2.7100   82.740   2.5458   95.156   1.4240   90.924   1.3999 4.231544 1.996878 
1 1 1   12   22   10 o   98.736   0.8948   97.540   1.7667   96.631   2.4768   98.482   2.5209   98.268   1.2602   99.204   1.2706 -0.9361343 1.789553 
1 1 1   12   22   11 o  112.652   0.8885  126.938   2.0013  124.574   2.7928  129.434   2.8692  111.575   1.2515  113.730   1.2614 -2.155060 1.776939 
1 1 1   12   22   12 o   49.302   1.1904   24.332   1.1735   23.539   1.6470   25.149   1.6723   48.486   1.6985   50.118   1.6684 -1.632462 2.380799 
1 1 1   12   22   13 o   56.136   1.0660   31.546   1.1966   31.614   1.6767   31.476   1.7083   56.198   1.4918   56.074   1.5232 0.1236610 2.132077 
1 1 1   12   22   14 o   50.510   1.1370   25.547   1.1484   25.890   1.6175   25.199   1.6307   50.852   1.5904   50.168   1.6253 0.6846924 2.273957 
1 1 1   12   22   15 o   53.722   1.0714   28.908   1.1504   29.989   1.6237   27.817   1.6302   54.733   1.4833   52.712   1.5464 2.021317 2.142765 
1 1 1   12   22   16 o   76.309   0.8884   58.283   1.3557   58.744   1.9075   57.813   1.9273   76.614   1.2449   76.004   1.2679 0.6101685 1.776865 
1 1 1   12   22   17 o   82.864   0.8982   68.695   1.4879   69.639   2.1431   67.817   2.0672   83.413   1.2847   82.316   1.2557 1.097176 1.796398 
1 1 1   12   22   18 o   69.030   0.9897   47.475   1.3573   49.614   2.0593   45.833   1.8048   70.394   1.4627   67.666   1.3336 2.728516 1.979413 
1 1 1   12   22   19 o   18.141   2.6783   3.4425   0.9405   3.3493   1.3260   3.5369   1.3341   17.882   3.8197   18.399   3.7554 -0.5170364 5.356587 
1 1 1   12   22   20 o   52.903   1.0557   28.028   1.1168   27.396   1.5771   28.665   1.5818   52.303   1.5076   53.503   1.4783 -1.199722 2.111463 
1 1 1   12   22   21 o   64.994   0.9953   42.322   1.2918   41.823   1.8730   42.775   1.7840   64.626   1.4491   65.362   1.3647 -0.7366791 1.990546 
1 1 1   12   22   22 o   38.017   1.5805   14.457   1.1997   15.361   1.7592   13.671   1.6404   39.124   2.2482   36.910   2.2221 2.214336 3.161094 
1 1 1   12   22   23 f   56.319   1.0718   31.758   1.2064   32.162   1.7427   31.387   1.6718   56.661   1.5378   55.977   1.4932 0.6833572 2.143523 
1 1 1   12   22   24 o   61.784   1.0010   38.203   1.2365   39.468   1.7783   37.020   1.7203   62.773   1.4165   60.795   1.4149 1.978359 2.002069 
1 1 1   12   22   25 o   38.754   1.2660   15.139   0.9746   15.887   1.3241   14.256   1.4396   39.810   1.6630   37.698   1.9094 2.112869 2.532057 
1 1 1   12   22   26 o   59.263   0.8663   34.998   1.0236   33.051   1.3829   37.357   1.5223   57.451   1.2035   61.076   1.2462 -3.625408 1.732522 
1 1 1   12   22   27 o   94.763   0.8029   89.952   1.5205   89.056   2.1895   90.786   2.1131   94.304   1.1609   95.222   1.1096 -0.9175339 1.605863 
1 1 1   12   22   28 o   89.159   0.8595   79.682   1.5259   80.260   2.0677   78.989   2.2612   89.522   1.1548   88.796   1.2733 0.7258759 1.718972 
1 1 1   12   22   29 o   15.993   2.4680   2.7015   0.7693   3.0867   1.0855   2.3127   1.0905   17.186   3.2758   14.800   3.6922 2.385592 4.935960 
1 1 1   12   22   30 o   38.492   1.0542   14.856   0.8114   14.750   1.1332   14.967   1.1622   38.353   1.4774   38.631   1.5043 -0.2784195 2.108424 
1 1 1   12   22   31 o   11.045   2.6196   1.1640   0.6854   1.3567   0.9825   0.9814   0.9567   11.648   3.7323   10.442   3.6768 1.205696 5.239158 
1 1 1   12   22   32 o   49.216   0.8216   24.368   0.8048   25.453   1.1012   23.123   1.1791   50.403   1.0924   48.029   1.2275 2.374111 1.643203 
1 1 1   12   22   33 o   74.683   0.6823   55.866   1.0191   55.420   1.4410   56.313   1.4415   74.384   0.9686   74.982   0.9612 -0.5979385 1.364607 
1 1 1   12   22   34 f   65.484   0.6704   42.954   0.8779   42.615   1.2387   43.297   1.2445   65.224   0.9496   65.745   0.9465 -0.5205383 1.340719 
1 1 1   12   22   35 o   16.476   1.6409   2.7478   0.5403   2.8643   0.7643   2.6315   0.7640   16.829   2.2709   16.122   2.3693 0.7061939 3.281860 
1 1 1   12   22   36 o   37.674   0.7661   14.237   0.5770   14.212   0.8280   14.261   0.8045   37.640   1.0998   37.709   1.0667 -0.6923294E-01 1.532139 
1 1 1   12   22   37 o   26.685   0.9690   7.1095   0.5137   7.5727   0.7817   6.7575   0.6814   27.438   1.4244   25.931   1.3140 1.507593 1.937908 
1 1 1   12   22   38 o   38.544   0.6722   14.901   0.5176   14.836   0.7491   14.961   0.7159   38.461   0.9739   38.627   0.9267 -0.1660881 1.344337 
1 1 1   12   22   39 o   33.227   0.7079   11.089   0.4692   10.962   0.6867   11.199   0.6425   33.044   1.0391   33.409   0.9616 -0.3646965 1.415750 
1 1 1   12   22   40 o   37.754   0.6368   14.289   0.4802   14.013   0.6589   14.601   0.7012   37.368   0.8816   38.139   0.9193 -0.7707558 1.273683 
1 1 1   12   22   41 o   47.586   0.5231   22.708   0.4977   22.159   0.7025   23.261   0.7053   47.007   0.7472   48.164   0.7321 -1.157127 1.046112 
1 1 1   12   22   42 o   11.381   1.5540   1.3748   0.3404   1.3965   0.4720   1.3513   0.4915   11.492   2.1334   11.270   2.2601 0.2217073 3.108004 
1 1 1   12   22   43 o   16.503   1.0068   2.7451   0.3282   2.8696   0.5100   2.6571   0.4289   16.804   1.5173   16.201   1.3237 0.6033421 2.013597 
1 1 1   12   22   44 o   33.501   0.4766   11.292   0.3173   11.527   0.4280   11.005   0.4727   33.896   0.6314   33.106   0.7140 0.7903862 0.9531189 
1 1 1   12   22   45 o   21.592   0.5840   4.7573   0.2475   5.1124   0.3280   4.2880   0.3771   22.556   0.7272   20.628   0.9140 1.927692 1.168012 
1 1 1   12   22   46 o   5.7712   1.4805   0.2085   0.2193   0.0466   0.2679   0.5380   0.3821   4.3622   1.8268   7.1802   2.3302 -2.817958 2.960953 
1 1 1   12   22   47 o   10.385   0.9219   1.1130   0.1871   1.1555   0.2430   1.0511   0.2930   10.658   1.1402   10.112   1.4490 0.5452442 1.843808 
1 1 1   12   22   48 o   20.208   0.4612   4.1817   0.1805   4.4390   0.2327   3.7923   0.2862   21.021   0.5534   19.395   0.7378 1.626003 0.9223182 
1 1 1   12   22   49 o   6.3080   1.2358   0.4413   0.1629   0.5089   0.2121   0.3440   0.2545   6.8553   1.5784   5.7607   1.9020 1.094582 2.471594 
1 1 1   12   22   50 o   8.7721   0.9239   0.8277   0.1507   0.8936   0.1924   0.7233   0.2422   9.3521   1.0288   8.1921   1.5350 1.159950 1.847836 
1 1 1   12   22   51 o   5.5396   1.1811   0.3330   0.1395   0.3313   0.1784   0.3357   0.2235   5.5040   1.5534   5.5752   1.7796 -0.7122898E-01 2.362198 
1 1 1   12   22   52 o   14.880   0.4221   2.2246   0.1187   2.1957   0.1453   2.2827   0.2058   14.762   0.4921   14.997   0.6860 -0.2359877 0.8441994 
1 1 1   12   22   53 o   9.1592   0.6668   0.9075   0.1145   1.0172   0.1451   0.7265   0.1864   9.9877   0.7262   8.3308   1.1186 1.656888 1.333607 
1 1 1   12   22   54 o   16.779   0.4294   2.8992   0.1417   2.6128   0.2142   3.1222   0.1890   16.003   0.6692   17.555   0.5383 -1.552319 0.8588337 
1 1 1   12   22   55 o   18.825   0.2457   3.5886   0.0821   3.6148   0.0963   3.5187   0.1572   18.980   0.2537   18.670   0.4209 0.3097954 0.4914711 
1 1 1   12   22   56 o   14.431   0.4294   2.1129   0.1234   2.3331   0.1849   1.9360   0.1657   15.101   0.6122   13.761   0.6022 1.339927 0.8587478 
1 1 1   12   22   57 o   3.2781   0.9744   0.0540   0.1075   0.0503   0.1650   0.0566   0.1417   3.3458   1.4189   3.2105   1.3357 0.1352088 1.948708 
1 1 1   12   22   58 o   5.1007   0.8133   0.3036   0.0837   0.3820   0.1152   0.2161   0.1217   5.9319   0.9709   4.2696   1.3050 1.662299 1.626504 
1 1 1   12   22   59 o   5.8689   0.8519   0.3968   0.0913   0.4364   0.1660   0.3796   0.1093   5.8610   1.4277   5.8769   0.9298 -0.1597166E-01 1.703738 
1 1 1   12   22   60 o   3.2355   0.8984   0.1047   0.0854   0.0542   0.1468   0.1304   0.1049   3.0816   1.3236   3.3895   1.2151 -0.3078313 1.796781 
1 1 1   12   22   61 o   4.1740   0.8738   0.2042   0.0817   0.3088   0.1236   0.1230   0.1088   5.0113   1.2383   3.3367   1.2332 1.674598 1.747586 
1 1 1   12   22   62 o   4.9186   0.7748   0.2850   0.0743   0.3141   0.1084   0.2592   0.1020   5.1688   1.0834   4.6683   1.1078 0.5004368 1.549541 
1 1 1   12   22   63 o   5.4914   0.6758   0.3445   0.0713   0.3892   0.0972   0.2927   0.1048   5.9975   0.8103   4.9854   1.0816 1.012119 1.351506 
1 1 1   12   22   64 o   4.9342   0.7107   0.2770   0.0668   0.2580   0.0863   0.3053   0.1054   4.7626   0.9395   5.1059   1.0668 -0.3432531 1.421468 
1 1 1   12   22   65 o   2.4553   0.7621   0.0048   0.0717   0.0075   0.1042   0.0024   0.0988   2.4973   1.0942   2.4133   1.0612 0.8393192E-01 1.524215 
1 1 1   12   22   66 o   2.3922   0.7362   0.0089   0.0658   0.0086   0.0946   0.0092   0.0916   2.4057   1.0482   2.3787   1.0340 0.2702165E-01 1.472367 
1 1 1   12   22   67 o   2.2843   0.6633   0.0151   0.0522   0.0709   0.0738  -0.0409   0.0739   2.7030   1.0120   1.8655   0.8578 0.8375256 1.326626 
1 1 1   12   22   68 f   2.2782   0.6580   0.0316   0.0475   0.0384   0.0665   0.0245   0.0680   2.3307   0.9356   2.2257   0.9254 0.1050425 1.315937 
1 1 1   12   23    0 o  135.763   0.9686  184.449   3.7184  184.449   3.7184  184.449   3.7184  135.763   1.3698  135.763   1.3698 0.000000 0.000000 
1 1 1   12   23    1 o  164.834   1.0457  271.959   3.4472  270.852   4.8572  273.083   4.8932  164.496   1.4764  165.171   1.4813 -0.6755524 2.091386 
1 1 1   12   23    2 o   69.670   1.0696   48.598   1.4901   48.102   2.1243   49.078   2.0906   69.319   1.5322   70.021   1.4929 -0.7013855 2.139257 
1 1 1   12   23    3 o  143.712   0.9989  206.387   2.8644  211.325   4.2170  202.157   3.9030  145.302   1.4511  142.122   1.3731 3.180008 1.997798 
1 1 1   12   23    4 o   36.003   1.5873   13.045   1.1371   13.662   1.5558   12.338   1.6662   36.925   2.1067   35.081   2.3747 1.843372 3.174518 
1 1 1   12   23    5 f   80.254   1.0517   64.521   1.6861   63.300   2.4301   65.654   2.3413   79.519   1.5280   80.988   1.4454 -1.469505 2.103352 
1 1 1   12   23    6 o   72.763   1.0219   52.802   1.4715   51.705   1.9359   54.304   2.2647   71.876   1.3467   73.651   1.5375 -1.774712 2.043879 
1 1 1   12   23    7 o   78.284   0.9111   61.318   1.4262   60.766   1.9922   61.899   2.0425   77.922   1.2783   78.645   1.2986 -0.7221298 1.822223 
1 1 1   12   23    8 o   83.690   0.8926   70.078   1.4938   69.354   2.0871   70.838   2.1389   83.248   1.2536   84.133   1.2712 -0.8850861 1.785284 
1 1 1   12   23    9 f   71.577   0.9224   51.258   1.3202   50.457   1.8434   52.100   1.8916   71.004   1.2981   72.150   1.3109 -1.145996 1.844848 
1 1 1   12   23   10 o   47.406   1.1404   22.479   1.0801   21.063   1.5030   23.991   1.5531   45.863   1.6385   48.949   1.5865 -3.086258 2.280711 
1 1 1   12   23   11 o  115.061   0.8593  132.489   1.9773  132.150   2.7800  132.835   2.8129  114.913   1.2096  115.209   1.2208 -0.2963638 1.718567 
1 1 1   12   23   12 o   89.553   0.8527   80.254   1.5271   81.761   2.1702   78.777   2.1491   90.386   1.2005   88.721   1.2112 1.665588 1.705330 
1 1 1   12   23   13 o   45.268   1.1622   20.574   1.0496   21.849   1.4675   19.240   1.5017   46.710   1.5709   43.827   1.7132 2.883224 2.324395 
1 1 1   12   23   14 o   85.314   0.9060   72.769   1.5443   74.674   2.2455   71.061   2.1272   86.371   1.2999   84.258   1.2623 2.112991 1.811930 
1 1 1   12   23   15 o   77.873   0.9917   60.929   1.5367   58.244   2.2605   63.236   2.0953   76.267   1.4820   79.479   1.3181 -3.212479 1.983359 
1 1 1   12   23   16 o  131.245   0.9406  172.395   2.4672  173.712   3.5626  171.182   3.4201  131.724   1.3523  130.766   1.3077 0.9575348 1.881198 
1 1 1   12   23   17 o  110.314   1.0508  122.073   2.2912  120.507   3.5084  123.237   3.0255  109.684   1.5993  110.944   1.3635 -1.260880 2.101667 
1 1 1   12   23   18 f  105.430   0.9323  111.168   1.9589  112.687   2.9027  109.898   2.6545  106.085   1.3681  104.774   1.2668 1.310905 1.864512 
1 1 1   12   23   19 o   32.925   1.5005   10.868   0.9877   10.609   1.3725   11.147   1.4224   32.518   2.1103   33.332   2.1337 -0.8134384 3.001012 
1 1 1   12   23   20 o   69.285   0.9160   48.084   1.2688   49.094   1.7832   47.048   1.8056   70.023   1.2733   68.546   1.3171 1.477882 1.831932 
1 1 1   12   23   21 o   71.350   0.9128   50.977   1.3021   49.100   1.8327   52.890   1.8504   70.022   1.3086   72.677   1.2730 -2.654755 1.825692 
1 1 1   12   23   22 o   66.582   0.8740   44.397   1.1637   44.709   1.6341   44.075   1.6575   66.821   1.2228   66.344   1.2492 0.4769440 1.748049 
1 1 1   12   23   23 o   40.171   1.0728   16.176   0.8616   16.662   1.2191   15.690   1.2179   40.776   1.4948   39.567   1.5391 1.209908 2.145527 
1 1 1   12   23   24 o  130.102   0.8463  169.511   2.2020  168.782   3.1117  170.243   3.1166  129.821   1.1985  130.382   1.1952 -0.5612793 1.692565 
1 1 1   12   23   25 o   60.021   0.8635   36.091   1.0364   35.388   1.4690   36.787   1.4624   59.438   1.2358   60.604   1.2065 -1.165604 1.727069 
1 1 1   12   23   26 o   13.375   2.7098   1.8565   0.7753   1.4103   1.1051   2.2890   1.0880   12.023   3.9632   14.727   3.6965 -2.703741 5.419527 
1 1 1   12   23   27 o   39.929   1.0575   15.917   0.8417   17.886   1.2321   14.195   1.1525   42.237   1.4585   37.622   1.5317 4.615707 2.115010 
1 1 1   12   23   28 o   61.183   0.8122   37.420   0.9924   38.961   1.4522   36.069   1.3594   62.362   1.1643   60.005   1.1328 2.356541 1.624443 
1 1 1   12   23   29 o   13.252   2.5242   1.8592   0.6844   1.9843   0.9236   1.7069   1.0191   13.699   3.3861   12.806   3.7444 0.8923378 5.048436 
1 1 1   12   23   30 o  118.166   0.8070  139.933   1.9072  139.808   2.6868  140.060   2.7078  118.114   1.1374  118.218   1.1452 -0.1046448 1.614070 
1 1 1   12   23   31 o   39.012   0.9203   15.209   0.7158   14.609   0.9675   15.935   1.0640   38.168   1.2674   39.856   1.3348 -1.688663 1.840677 
1 1 1   12   23   32 o   21.754   1.6228   4.8114   0.7012   5.1390   0.9599   4.4363   1.0269   22.569   2.1265   20.939   2.4520 1.630064 3.245646 
1 1 1   12   23   33 o   35.674   0.9621   12.781   0.6864   12.640   0.9742   12.921   0.9672   35.476   1.3730   35.872   1.3481 -0.3956604 1.924192 
1 1 1   12   23   34 o   31.421   0.9937   9.9189   0.6243   10.128   0.8965   9.7224   0.8699   31.741   1.4122   31.101   1.3985 0.6398983 1.987495 
1 1 1   12   23   35 o   60.007   0.6890   36.107   0.8268   36.163   1.1787   36.052   1.1600   60.052   0.9814   59.962   0.9673 0.8975220E-01 1.377951 
1 1 1   12   23   36 o   45.808   0.7453   21.059   0.6827   21.342   0.9622   20.773   0.9689   46.119   1.0432   45.497   1.0648 0.6217079 1.490672 
1 1 1   12   23   37 o   36.094   0.7668   13.012   0.5497   13.664   0.8359   12.515   0.7296   36.880   1.1333   35.309   1.0332 1.570869 1.533568 
1 1 1   12   23   38 o   6.8745   1.9743   0.2189   0.4243   0.1598   0.6057   0.2758   0.5947   6.7270   2.7775   7.0220   2.8065 -0.2950754 3.948519 
1 1 1   12   23   39 o   7.2744   1.9438   0.4125   0.3879   0.3458   0.5637   0.4725   0.5347   7.1003   2.7619   7.4485   2.7359 -0.3482618 3.887585 
1 1 1   12   23   40 o   26.770   0.7081   7.1965   0.3782   7.3550   0.5569   7.0608   0.5153   27.038   1.0298   26.501   0.9723 0.5377007 1.416271 
1 1 1   12   23   41 o   15.063   1.2061   2.3524   0.3560   2.0670   0.5393   2.5728   0.4739   14.205   1.8983   15.921   1.4884 -1.716249 2.412204 
1 1 1   12   23   42 o   25.077   0.6619   6.3278   0.3318   6.5584   0.4754   6.1087   0.4634   25.523   0.9313   24.631   0.9407 0.8923721 1.323718 
1 1 1   12   23   43 o   27.424   0.5576   7.5591   0.3056   7.6316   0.4424   7.4929   0.4225   27.547   0.8030   27.301   0.7739 0.2460194 1.115212 
1 1 1   12   23   44 o   9.5137   1.4299   0.9739   0.2637   0.8937   0.3659   1.0606   0.3804   9.0870   2.0602   9.9403   1.9834 -0.8532276 2.859816 
1 1 1   12   23   45 o   25.527   0.5208   6.5587   0.2658   6.7141   0.3796   6.4091   0.3724   25.824   0.7349   25.230   0.7381 0.5942345 1.041546 
1 1 1   12   23   46 o   7.9630   1.2449   0.6961   0.1906   0.7466   0.2476   0.6225   0.2985   8.3804   1.5344   7.5457   1.9607 0.8347440 2.489751 
1 1 1   12   23   47 f   11.990   0.7498   1.4507   0.1762   1.3984   0.2259   1.5320   0.2816   11.736   0.9623   12.244   1.1501 -0.5083933 1.499596 
1 1 1   12   23   48 o   7.4382   1.1253   0.5914   0.1607   0.5438   0.2093   0.6597   0.2509   7.0925   1.5193   7.7838   1.6605 -0.6913333 2.250653 
1 1 1   12   23   49 o   13.678   0.5487   1.9096   0.1482   1.9912   0.1970   1.8036   0.2247   14.033   0.7021   13.323   0.8433 0.7098818 1.097336 
1 1 1   12   23   50 o   6.4947   1.0995   0.4558   0.1405   0.3735   0.1844   0.5697   0.2169   5.8093   1.5558   7.1801   1.5541 -1.370805 2.199048 
1 1 1   12   23   51 o   8.4247   0.8042   0.7262   0.1321   0.6787   0.1668   0.8059   0.2163   8.0947   1.0303   8.7547   1.2352 -0.6600552 1.608498 
1 1 1   12   23   52 o   15.334   0.3730   2.4100   0.1002   2.4462   0.1169   2.3099   0.1944   15.596   0.3748   15.072   0.6449 0.5240774 0.7459490 
1 1 1   12   23   53 o   14.576   0.3743   2.1910   0.0954   2.2335   0.1114   2.0739   0.1849   14.895   0.3740   14.257   0.6485 0.6377382 0.7485992 
1 1 1   12   23   54 o   11.731   0.3596   1.3289   0.0656   1.2911   0.0722   1.5062   0.1564   11.330   0.3187   12.131   0.6447 -0.8007908 0.7191928 
1 1 1   12   23   55 o   6.8768   0.7382   0.5172   0.0965   0.5430   0.1259   0.4804   0.1503   7.1934   0.8752   6.5603   1.1891 0.6331148 1.476403 
1 1 1   12   23   56 o   6.1084   0.7525   0.4049   0.0880   0.3831   0.1127   0.4390   0.1409   5.9881   0.9414   6.2288   1.1742 -0.2406917 1.505013 
1 1 1   12   23   57 o   2.9921   0.8607   0.0608   0.0830   0.1014   0.1100   0.0070   0.1264   3.2330   1.2292   2.7512   1.2052 0.4818830 1.721493 
1 1 1   12   23   58 o   3.3132   0.9213   0.0931   0.0910   0.1804   0.1411   0.0311   0.1190   3.8603   1.4068   2.7661   1.1901 1.094156 1.842685 
1 1 1   12   23   59 o   4.2152   0.8383   0.2318   0.0796   0.1144   0.1336   0.2964   0.0991   3.3646   1.3350   5.0657   1.0143 -1.701075 1.676592 
1 1 1   12   23   60 o   2.9574   0.8170   0.0821   0.0701   0.0518   0.1145   0.1003   0.0887   2.8492   1.1939   3.0655   1.1155 -0.2162397 1.633904 
1 1 1   12   23   61 o   2.5293   0.7537   0.0211   0.0640   0.0728   0.1042  -0.0101   0.0810   2.9207   1.1717   2.1380   0.9483 0.7827029 1.507334 
1 1 1   12   23   62 o   3.9919   0.6247   0.1653   0.0456   0.2277   0.0839   0.1392   0.0543   4.4490   0.9693   3.5348   0.7883 0.9142027 1.249394 
1 1 1   12   23   63 o   7.4725   0.3614   0.5769   0.0535   0.5789   0.0713   0.5742   0.0811   7.5038   0.4750   7.4412   0.5447 0.6259584E-01 0.7227134 
1 1 1   12   23   64 o   6.0840   0.4181   0.3976   0.0491   0.4815   0.0671   0.3004   0.0722   6.8372   0.4905   5.3308   0.6773 1.506444 0.8362743 
1 1 1   12   23   65 o   3.0513   0.7474   0.1018   0.0561   0.1224   0.0790   0.0809   0.0798   3.2653   1.0596   2.8372   1.0544 0.4280748 1.494837 
1 1 1   12   23   66 o   2.0859   0.6459  -0.0096   0.0528   0.0271   0.0747  -0.0463   0.0748   2.3221   0.9680   1.8498   0.8554 0.4722539 1.291797 
1 1 1   12   23   67 o   3.8677   0.5846   0.1672   0.0439   0.1447   0.0612   0.1913   0.0632   3.5753   0.8637   4.1602   0.7881 -0.5849524 1.169200 
1 1 1   12   24    0 o   16.683   3.5145   3.4448   1.4413   3.4448   1.4413   3.4448   1.4413   16.683   4.9703   16.683   4.9703 0.000000 0.000000 
1 1 1   12   24    1 o   97.933   0.8843   96.008   1.7295   95.698   2.5132   96.287   2.3836   97.781   1.2851   98.086   1.2151 -0.3053513 1.768600 
1 1 1   12   24    2 o  133.366   0.8968  178.024   2.3920  177.457   3.3807  178.593   3.3848  133.153   1.2695  133.579   1.2670 -0.4258118 1.793558 
1 1 1   12   24    3 o   10.327   3.0007   0.3451   0.9957   0.5526   1.3395   0.0889   1.4886   10.526   4.2099   10.128   4.2770 0.3979950 6.001324 
1 1 1   12   24    4 o   65.699   0.9752   43.217   1.2812   44.109   1.8092   42.321   1.8145   66.379   1.3628   65.018   1.3954 1.360825 1.950458 
1 1 1   12   24    5 f  135.726   0.9946  184.305   2.6791  183.455   3.5708  185.399   4.0525  135.378   1.3188  136.075   1.4891 -0.6969147 1.989125 
1 1 1   12   24    6 o   17.359   2.8778   3.1640   0.9827   3.1265   1.3991   3.2005   1.3806   17.254   4.1078   17.465   4.0314 -0.2107601 5.755574 
1 1 1   12   24    7 o   82.511   0.8777   68.070   1.4474   66.307   2.0014   70.004   2.0958   81.393   1.2295   83.629   1.2530 -2.236496 1.755481 
1 1 1   12   24    8 o   69.702   0.9216   48.634   1.2847   48.686   1.8131   48.581   1.8205   69.740   1.2999   69.664   1.3066 0.7535553E-01 1.843113 
1 1 1   12   24    9 o   42.887   1.2616   18.413   1.0813   18.843   1.5651   18.020   1.4957   43.365   1.8046   42.410   1.7634 0.9547691 2.523104 
1 1 1   12   24   10 o   93.672   0.9353   87.765   1.7496   89.177   2.5528   86.515   2.4026   94.379   1.3524   92.964   1.2922 1.414528 1.870514 
1 1 1   12   24   11 o  119.374   0.9509  142.693   2.2690  141.880   3.2576  143.459   3.1622  119.041   1.3683  119.707   1.3208 -0.6656799 1.901763 
1 1 1   12   24   12 o   12.884   3.1039   1.5519   0.9601   1.4471   1.3829   1.6493   1.3341   12.665   4.4244   13.102   4.3544 -0.4368095 6.207797 
1 1 1   12   24   13 o   82.789   0.9655   68.629   1.5985   68.619   2.2745   68.639   2.2471   82.783   1.3738   82.796   1.3570 -0.1320648E-01 1.930975 
1 1 1   12   24   14 o  146.736   1.0422  215.648   3.0584  216.278   4.3365  215.025   4.3141  146.949   1.4755  146.524   1.4721 0.4257660 2.084300 
1 1 1   12   24   15 o  163.132   1.1310  266.325   3.6800  270.599   5.4286  262.690   5.0056  164.331   1.6517  161.932   1.5456 2.398804 2.262089 
1 1 1   12   24   16 o   52.193   1.1671   27.300   1.2182   27.163   1.7319   27.435   1.7139   52.062   1.6633   52.323   1.6378 -0.2612076 2.334299 
1 1 1   12   24   17 o   60.154   0.9829   36.248   1.1816   36.356   1.6400   36.130   1.7039   60.250   1.3610   60.059   1.4185 0.1912193 1.965870 
1 1 1   12   24   18 o   36.380   1.2837   13.275   0.9325   12.310   1.3082   14.273   1.3297   35.032   1.8671   37.729   1.7622 -2.696899 2.567403 
1 1 1   12   24   19 o   38.915   1.1942   15.166   0.9284   14.182   1.2908   16.219   1.3362   37.609   1.7161   40.222   1.6611 -2.613644 2.388312 
1 1 1   12   24   20 o   48.657   0.9727   23.738   0.9453   24.148   1.3108   23.293   1.3646   49.098   1.3348   48.216   1.4151 0.8824883 1.945326 
1 1 1   12   24   21 o   91.639   0.8333   84.171   1.5258   81.895   2.1856   86.335   2.1310   90.427   1.2085   92.852   1.1475 -2.425774 1.666515 
1 1 1   12   24   22 o  134.499   0.9520  181.263   2.5609  181.389   3.6165  181.137   3.6268  134.546   1.3440  134.452   1.3488 0.9474182E-01 1.904044 
1 1 1   12   24   23 o  141.730   0.9171  201.252   2.5995  202.364   3.7020  200.171   3.6510  142.115   1.3025  141.344   1.2915 0.7700958 1.834262 
1 1 1   12   24   24 o   88.831   0.7825   79.004   1.3899   77.712   1.9441   80.355   1.9879   88.089   1.1035   89.573   1.1097 -1.484772 1.564956 
1 1 1   12   24   25 o   46.024   0.9377   21.249   0.8624   22.186   1.2151   20.299   1.2241   47.050   1.2913   44.998   1.3601 2.051434 1.875462 
1 1 1   12   24   26 o   61.429   0.7842   37.804   0.9634   38.217   1.3658   37.394   1.3593   61.764   1.1057   61.095   1.1124 0.6694603 1.568433 
1 1 1   12   24   27 o   41.175   0.9280   16.998   0.7641   16.768   1.0721   17.235   1.0894   40.892   1.3109   41.457   1.3139 -0.5645599 1.856018 
1 1 1   12   24   28 o   59.577   0.7446   35.554   0.8872   34.914   1.2447   36.215   1.2649   59.032   1.0542   60.121   1.0519 -1.089386 1.489279 
1 1 1   12   24   29 o   52.454   0.7695   27.574   0.8073   27.393   1.1396   27.757   1.1438   52.281   1.0899   52.627   1.0867 -0.3459435 1.539065 
1 1 1   12   24   30 o   37.125   0.9785   13.845   0.7248   13.726   1.0591   13.950   0.9941   36.969   1.4325   37.281   1.3332 -0.3120956 1.956912 
1 1 1   12   24   31 o  105.138   0.7408  110.809   1.5571  111.731   2.2341  109.938   2.1715  105.561   1.0582  104.716   1.0369 0.8445663 1.481507 
1 1 1   12   24   32 o   54.470   0.7012   29.732   0.7636   30.947   1.0935   28.575   1.0668   55.557   0.9841   53.384   0.9991 2.173233 1.402425 
1 1 1   12   24   33 o   46.135   0.6921   21.410   0.6366   22.680   0.8852   20.050   0.9163   47.563   0.9306   44.708   1.0248 2.855179 1.384234 
1 1 1   12   24   34 o   53.331   0.6306   28.517   0.6721   28.588   0.9341   28.440   0.9678   53.402   0.8746   53.259   0.9086 0.1427917 1.261144 
1 1 1   12   24   35 o   18.591   1.2358   3.5011   0.4586   3.6093   0.6352   3.3834   0.6628   18.899   1.6804   18.283   1.8125 0.6162758 2.471577 
1 1 1   12   24   36 o   49.580   0.6688   24.699   0.6611   24.926   0.9017   24.434   0.9721   49.835   0.9047   49.324   0.9854 0.5105095 1.337697 
1 1 1   12   24   37 o   14.436   1.5707   2.1823   0.4374   1.8385   0.6238   2.5149   0.6136   13.163   2.4607   15.708   1.9529 -2.545149 3.141498 
1 1 1   12   24   38 o   7.0877   2.0044   0.2923   0.4272   0.2698   0.6541   0.3090   0.5640   7.2115   2.9178   6.9639   2.7490 0.2475858 4.008833 
1 1 1   12   24   39 o   12.609   1.5371   1.6805   0.3725   2.0804   0.5316   1.2948   0.5220   14.259   1.8641   10.959   2.4447 3.300199 3.074261 
1 1 1   12   24   40 o   9.6244   1.7609   1.0212   0.3400   0.8856   0.5362   1.1123   0.4396   9.0802   2.7316   10.169   2.2228 -1.088366 3.521728 
1 1 1   12   24   41 o   8.3322   1.7071   0.7489   0.3038   0.8703   0.4198   0.6154   0.4403   8.9557   2.3239   7.7088   2.5013 1.246882 3.414280 
1 1 1   12   24   42 o   31.425   0.5158   9.9182   0.3240   10.360   0.4659   9.5042   0.4509   32.103   0.7257   30.747   0.7332 1.356520 1.031606 
1 1 1   12   24   43 o   5.3850   1.5732   0.0755   0.2735  -0.0601   0.3510   0.2851   0.4363   4.5569   2.0020   6.2131   2.4272 -1.656222 3.146320 
1 1 1   12   24   44 o   5.5654   1.4100   0.2134   0.2211   0.5110   0.3196  -0.0598   0.3062   6.8986   2.1155   4.2322   1.8646 2.666398 2.819903 
1 1 1   12   24   45 o   4.4881   1.3016  -0.0291   0.2071   0.2817   0.3028  -0.3025   0.2840   5.5984   2.0588   3.3779   1.5931 2.220439 2.603201 
1 1 1   12   24   46 o   12.029   0.7825   1.4725   0.1878   1.6055   0.2763   1.3582   0.2561   12.532   1.1024   11.525   1.1109 1.007132 1.565098 
1 1 1   12   24   47 o   34.777   0.3126   12.129   0.2146   12.051   0.2811   12.237   0.3321   34.655   0.4056   34.899   0.4758 -0.2447853 0.6252248 
1 1 1   12   24   48 o   9.6023   0.8019   0.9676   0.1505   1.0406   0.1982   0.8682   0.2313   10.075   0.9839   9.1297   1.2666 0.9452391 1.603796 
1 1 1   12   24   49 o   10.385   0.6914   1.1561   0.1371   1.3335   0.1793   0.9068   0.2126   11.437   0.7840   9.3333   1.1392 2.103938 1.382886 
1 1 1   12   24   50 o   11.043   0.5844   1.2764   0.1243   1.3633   0.1593   1.1414   0.1986   11.575   0.6881   10.512   0.9449 1.063567 1.168888 
1 1 1   12   24   51 o   4.7115   1.1116   0.2436   0.1233   0.2715   0.1603   0.2030   0.1929   4.9220   1.4964   4.5010   1.6444 0.4210253 2.223290 
1 1 1   12   24   52 o   7.4135   0.7898   0.6055   0.1093   0.6540   0.1405   0.5312   0.1739   7.9268   0.8863   6.9002   1.3075 1.026553 1.579617 
1 1 1   12   24   53 o   6.5313   0.8338   0.5089   0.0998   0.6402   0.1295   0.3172   0.1565   7.8429   0.8256   5.2196   1.4489 2.623255 1.667643 
1 1 1   12   24   54 o   8.8445   0.4938   0.8506   0.0812   0.9552   0.1022   0.6718   0.1337   9.6812   0.5280   8.0077   0.8345 1.673541 0.9875492 
1 1 1   12   24   55 o   8.3302   0.4578   0.7546   0.0690   0.8169   0.0839   0.6244   0.1212   8.9563   0.4683   7.7041   0.7868 1.252218 0.9155834 
1 1 1   12   24   56 o   5.5705   0.6589   0.3398   0.0700   0.3299   0.0897   0.3551   0.1120   5.5564   0.8074   5.5845   1.0416 -0.2809334E-01 1.317837 
1 1 1   12   24   57 o   3.3844   0.8092   0.1299   0.0695   0.1847   0.0938   0.0631   0.1035   3.9247   1.1320   2.8441   1.1568 1.080619 1.618475 
1 1 1   12   24   58 f   6.9619   0.5050   0.5272   0.0676   0.5702   0.0872   0.4623   0.1071   7.3926   0.5901   6.5311   0.8198 0.8614626 1.010049 
1 1 1   12   24   59 o   3.4507   0.8047   0.1402   0.0648   0.1559   0.0839   0.1169   0.1020   3.6376   1.0774   3.2638   1.1956 0.3738260 1.609395 
1 1 1   12   24   60 o   3.1348   0.7842   0.1085   0.0616   0.0957   0.0929   0.1186   0.0822   3.0416   1.1365   3.2280   1.0809 -0.1863883 1.568430 
1 1 1   12   24   61 o   8.0760   0.3065   0.7641   0.0362   0.8236   0.0405   0.5253   0.0811   9.0470   0.2236   7.1050   0.5707 1.942030 0.6129509 
1 1 1   12   24   62 o   2.3617   0.7098   0.0208   0.0585   0.0198   0.0862   0.0217   0.0795   2.3903   1.0201   2.3331   0.9871 0.5718899E-01 1.419510 
1 1 1   12   24   63 o   4.9796   0.5589   0.2711   0.0534   0.2761   0.0699   0.2642   0.0826   5.1070   0.6848   4.8521   0.8836 0.2549119 1.117883 
1 1 1   12   24   64 o   2.2064   0.6457   0.0034   0.0527   0.0694   0.0692  -0.0881   0.0814   2.6580   0.9829   1.7547   0.8375 0.9033071 1.291318 
1 1 1   12   24   65 o   2.5941   0.7031   0.0604   0.0512   0.0498   0.0723   0.0712   0.0725   2.4902   0.9839   2.6980   1.0046 -0.2077148 1.406152 
1 1 1   12   25    0 o   19.002   2.9936   4.1210   1.4036   4.1210   1.4036   4.1210   1.4036   19.002   4.2335   19.002   4.2335 0.000000 0.000000 
1 1 1   12   25    1 o   25.040   2.1347   6.3942   1.0541   7.0710   1.4304   5.5897   1.5594   26.526   2.6962   23.555   3.3102 2.970846 4.269312 
1 1 1   12   25    2 o   67.588   0.9322   45.732   1.2600   45.155   1.7737   46.320   1.7902   67.158   1.3206   68.018   1.3160 -0.8608932 1.864336 
1 1 1   12   25    3 o  120.927   0.9041  146.364   2.1845  145.619   3.0212  147.180   3.1622  120.608   1.2525  121.247   1.3040 -0.6390152 1.808116 
1 1 1   12   25    4 o   53.439   1.1356   28.502   1.1975   27.975   1.5638   29.250   1.8621   52.851   1.4794   54.027   1.7233 -1.176376 2.271228 
1 1 1   12   25    5 o   66.189   0.9563   43.859   1.2655   44.146   1.8168   43.589   1.7637   66.398   1.3681   65.980   1.3365 0.4179840 1.912604 
1 1 1   12   25    6 o   67.134   0.9968   45.134   1.3384   45.493   1.8964   44.778   1.8892   67.400   1.4068   66.868   1.4126 0.5321808 1.993674 
1 1 1   12   25    7 f   17.021   2.8342   3.0594   0.9500   2.7961   1.3749   3.2999   1.3141   16.309   4.1927   17.733   3.8147 -1.424061 5.668385 
1 1 1   12   25    8 f   32.242   1.5329   10.422   0.9878   10.985   1.4203   9.8939   1.3747   33.086   2.1463   31.398   2.1891 1.687939 3.065765 
1 1 1   12   25    9 o   62.941   1.0774   39.685   1.3559   39.704   1.9397   39.668   1.8962   62.954   1.5406   62.927   1.5066 0.2607346E-01 2.154825 
1 1 1   12   25   10 o  115.825   1.0031  134.383   2.3233  135.769   3.2711  132.973   3.3004  116.429   1.4048  115.221   1.4322 1.208427 2.006126 
1 1 1   12   25   11 o   32.415   1.6753   10.485   1.0815   9.2574   1.4690   11.938   1.5981   30.354   2.4197   34.477   2.3176 -4.123055 3.350598 
1 1 1   12   25   12 o   62.683   1.0512   39.301   1.3161   38.183   1.8065   40.565   1.9213   61.737   1.4630   63.629   1.5098 -1.892284 2.102349 
1 1 1   12   25   13 o   95.587   0.8805   91.526   1.6825   92.797   2.3541   90.198   2.4055   96.268   1.2227   94.906   1.2673 1.362495 1.760989 
1 1 1   12   25   14 o   46.056   1.0432   21.256   0.9605   21.331   1.3414   21.177   1.3760   46.141   1.4536   45.971   1.4966 0.1699791 2.086322 
1 1 1   12   25   15 o   81.849   0.8160   67.089   1.3353   67.599   1.8700   66.559   1.9075   82.168   1.1379   81.530   1.1698 0.6376801 1.631961 
1 1 1   12   25   16 o   58.294   0.8941   33.978   1.0414   32.712   1.4345   35.388   1.5141   57.149   1.2551   59.439   1.2737 -2.290604 1.788146 
1 1 1   12   25   17 o   62.120   0.8520   38.633   1.0580   38.186   1.4700   39.112   1.5240   61.749   1.1903   62.491   1.2194 -0.7421265 1.704048 
1 1 1   12   25   18 o   71.294   0.8136   50.911   1.1599   51.576   1.6327   50.234   1.6482   71.765   1.1376   70.823   1.1636 0.9418564 1.627255 
1 1 1   12   25   19 o   41.073   1.0408   16.917   0.8547   17.180   1.1998   16.645   1.2179   41.399   1.4491   40.746   1.4945 0.6525040 2.081685 
1 1 1   12   25   20 o   70.990   0.7590   50.468   1.0768   50.523   1.4952   50.409   1.5520   71.033   1.0525   70.948   1.0938 0.8441162E-01 1.517902 
1 1 1   12   25   21 o   43.153   0.9533   18.667   0.8219   19.789   1.1702   17.574   1.1547   44.435   1.3168   41.870   1.3789 2.564774 1.906662 
1 1 1   12   25   22 o   63.598   0.7803   40.554   0.9886   40.973   1.3439   40.060   1.4595   63.961   1.0506   63.235   1.1541 0.7266846 1.560633 
1 1 1   12   25   23 o   45.475   0.9571   20.850   0.8629   21.721   1.1613   19.775   1.2893   46.551   1.2474   44.398   1.4520 2.153206 1.914221 
1 1 1   12   25   24 o   12.404   2.3314   1.5961   0.6348   2.4466   0.8908   0.7188   0.9048   15.272   3.0239   9.5357   3.5494 5.736592 4.662861 
1 1 1   12   25   25 o   61.741   0.7394   38.263   0.9093   39.066   1.2390   37.325   1.3387   62.450   0.9920   61.031   1.0967 1.418797 1.478786 
1 1 1   12   25   26 o   21.984   1.4048   4.8615   0.6169   4.5390   0.8569   5.2086   0.8889   21.226   2.0186   22.743   1.9543 -1.517061 2.809570 
1 1 1   12   25   27 o   27.213   1.1199   7.4334   0.6081   6.7482   0.8443   8.1718   0.8765   25.907   1.6295   28.518   1.5367 -2.610563 2.239812 
1 1 1   12   25   28 o   9.3451   2.3458   0.7657   0.5516   0.6024   0.7510   0.9569   0.8128   8.6909   3.2340   9.9993   3.3989 -1.308367 4.691652 
1 1 1   12   25   29 o   61.665   0.6469   38.093   0.7969   37.798   1.0989   38.419   1.1572   61.416   0.8946   61.913   0.9345 -0.4963608 1.293720 
1 1 1   12   25   30 o   33.405   0.8218   11.203   0.5490   11.258   0.7741   11.146   0.7788   33.490   1.1557   33.321   1.1686 0.1690025 1.643553 
1 1 1   12   25   31 o   8.5118   2.1602   0.6195   0.4734   0.4304   0.6551   0.8263   0.6850   7.7853   2.9882   9.2384   3.1203 -1.453145 4.320415 
1 1 1   12   25   32 f   72.449   0.5730   52.607   0.8302   52.786   1.1665   52.423   1.1819   72.576   0.8036   72.323   0.8171 0.2524872 1.146067 
1 1 1   12   25   33 o   48.635   0.5860   23.715   0.5699   23.552   0.7973   23.885   0.8150   48.465   0.8225   48.805   0.8350 -0.3400383 1.172071 
1 1 1   12   25   34 o   10.845   1.9575   1.2701   0.4311   1.0065   0.6184   1.5193   0.6012   9.7705   2.9324   11.921   2.5940 -2.150097 3.915055 
1 1 1   12   25   35 o   9.7540   1.9217   1.0265   0.3937   0.8173   0.5840   1.2007   0.5329   8.9305   2.8793   10.578   2.5460 -1.647099 3.843492 
1 1 1   12   25   36 o   29.375   0.7133   8.7365   0.4160   8.0732   0.6115   9.3078   0.5675   28.318   1.0797   30.432   0.9324 -2.114307 1.426589 
1 1 1   12   25   37 o   21.927   0.8233   4.8388   0.3604   4.4763   0.4963   5.2432   0.5243   21.058   1.1785   22.796   1.1499 -1.737797 1.646570 
1 1 1   12   25   38 o   52.308   0.5129   27.493   0.5356   27.119   0.7789   27.827   0.7376   51.964   0.7495   52.652   0.7005 -0.6882210 1.025843 
1 1 1   12   25   39 o   30.544   0.6273   9.3715   0.3810   9.5889   0.5731   9.1993   0.5100   30.851   0.9288   30.238   0.8434 0.6135540 1.254558 
1 1 1   12   25   40 o   20.608   0.8408   4.3130   0.3460   4.5421   0.4855   4.0766   0.4931   21.175   1.1464   20.042   1.2303 1.133867 1.681655 
1 1 1   12   25   41 o   22.756   0.6595   5.2316   0.3001   5.1511   0.4242   5.3124   0.4246   22.579   0.9393   22.933   0.9258 -0.3541565 1.318917 
1 1 1   12   25   42 o   10.743   1.4411   1.3902   0.2870   1.8365   0.3707   0.7217   0.4536   13.378   1.3853   8.1076   2.5275 5.270842 2.882183 
1 1 1   12   25   43 o   4.4102   1.3980  -0.1173   0.2529  -0.0615   0.3274  -0.1998   0.3982   4.3648   1.9248   4.4556   2.0279 -0.9085751E-01 2.795950 
1 1 1   12   25   44 o   19.909   0.5578   4.0057   0.2221   4.0868   0.3184   3.9288   0.3099   20.105   0.7919   19.714   0.7859 0.3909836 1.115680 
1 1 1   12   25   45 o   4.8485   1.3535   0.1624   0.1939   0.1972   0.2823   0.1313   0.2668   5.0434   1.9560   4.6535   1.8715 0.3899093 2.707071 
1 1 1   12   25   46 o   5.7614   1.3147   0.3278   0.1824   0.5362   0.2700   0.1531   0.2473   6.9089   1.8971   4.6139   1.8206 2.295034 2.629362 
1 1 1   12   25   47 o   16.904   0.5408   2.9382   0.1796   2.7199   0.2750   3.1008   0.2373   16.320   0.8424   17.489   0.6784 -1.169344 1.081634 
1 1 1   12   25   48 o   17.966   0.3716   3.2863   0.1261   3.3456   0.1556   3.1726   0.2154   18.234   0.4267   17.699   0.6084 0.5349560 0.7431669 
1 1 1   12   25   49 o   19.351   0.3122   3.8149   0.1096   3.8723   0.1307   3.6782   0.2015   19.633   0.3328   19.069   0.5284 0.5642376 0.6244433 
1 1 1   12   25   50 o   9.0026   0.6635   0.8574   0.1173   0.9363   0.1570   0.7577   0.1764   9.5204   0.8248   8.4848   1.0397 1.035585 1.327095 
1 1 1   12   25   51 o   27.484   0.2085   7.5994   0.1097   7.6209   0.1368   7.5607   0.1837   27.558   0.2483   27.410   0.3351 0.1479092 0.4170767 
1 1 1   12   25   52 o   6.7024   0.8021   0.5481   0.0960   0.7330   0.1258   0.2905   0.1484   8.4130   0.7475   4.9918   1.4193 3.421208 1.604105 
1 1 1   12   25   53 o   12.986   0.2984   1.7745   0.0639   1.8299   0.0729   1.5907   0.1328   13.491   0.2703   12.481   0.5320 1.009725 0.5967403 
1 1 1   12   25   54 f   3.7411   0.8809   0.1602   0.0809   0.2093   0.1057   0.0910   0.1256   4.2266   1.1961   3.2556   1.2934 0.9710126 1.761729 
1 1 1   12   25   55 o   2.2693   0.7407  -0.0601   0.0782  -0.0866   0.1042  -0.0260   0.1182   2.0624   0.9704   2.4762   1.1194 -0.4138300 1.481412 
1 1 1   12   25   56 o   6.9378   0.4881   0.5204   0.0661   0.5873   0.0886   0.4368   0.0991   7.5020   0.5908   6.3735   0.7772 1.128488 0.9762604 
1 1 1   12   25   57 o   6.4015   0.5631   0.4595   0.0685   0.3571   0.1059   0.5332   0.0899   5.6754   0.9332   7.1277   0.6306 -1.452232 1.126297 
1 1 1   12   25   58 o   7.7380   0.4209   0.6387   0.0630   0.5603   0.0986   0.6927   0.0819   7.2797   0.6776   8.1962   0.4995 -0.9165430 0.8417996 
1 1 1   12   25   59 o   2.5574   0.6787   0.0562   0.0502   0.0953   0.0671   0.0065   0.0756   2.9353   0.9763   2.1795   0.9432 0.7558763 1.357469 
1 1 1   12   25   60 o   3.9046   0.6340   0.1764   0.0508   0.2345   0.0696   0.1104   0.0743   4.6837   0.7431   3.1256   1.0273 1.558065 1.267910 
1 1 1   12   25   61 o   2.3571   0.6776   0.0317   0.0525  -0.0212   0.0838   0.0658   0.0673   2.1068   0.9479   2.6074   0.9684 -0.5006082 1.355128 
1 1 1   12   25   62 o   2.9437   0.7043   0.0950   0.0501   0.0718   0.0736   0.1151   0.0684   2.7117   1.0120   3.1756   0.9798 -0.4639471 1.408596 
1 1 1   12   25   63 o   2.2403   0.6816   0.0105   0.0553   0.0203   0.0786   0.0010   0.0777   2.3126   0.9801   2.1680   0.9474 0.1446168 1.363133 
1 1 1   12   25   64 o   3.2341   0.6852   0.1182   0.0490   0.0856   0.0683   0.1528   0.0703   2.8280   0.9836   3.6403   0.9543 -0.8122654 1.370447 
1 1 1   12   26    0 o   6.3468   2.9664  -0.1806   1.3250  -0.1806   1.3250  -0.1806   1.3250   6.3468   4.1951   6.3468   4.1951 0.000000 0.000000 
1 1 1   12   26    1 o   34.074   1.3264   11.640   0.9033   12.248   1.2925   11.059   1.2629   34.945   1.8493   33.203   1.9019 1.742268 2.652725 
1 1 1   12   26    2 o   29.275   1.6216   8.6269   0.9464   8.8596   1.2979   8.3628   1.3829   29.703   2.1847   28.846   2.3970 0.8569794 3.243236 
1 1 1   12   26    3 o   98.829   0.8685   97.792   1.7156   97.516   2.3852   98.087   2.4695   98.687   1.2085   98.971   1.2476 -0.2839279 1.736945 
1 1 1   12   26    4 o   59.321   0.9465   35.247   1.1229   35.092   1.5892   35.401   1.5870   59.191   1.3424   59.452   1.3347 -0.2611618 1.893005 
1 1 1   12   26    5 o   41.644   1.2235   17.412   1.0174   16.368   1.4441   18.441   1.4337   40.400   1.7873   42.889   1.6714 -2.488945 2.447059 
1 1 1   12   26    6 o  105.748   0.8843  111.957   1.8697  113.211   2.6826  110.772   2.6074  106.323   1.2615  105.174   1.2396 1.148834 1.768628 
1 1 1   12   26    7 o   70.026   0.9212   49.241   1.2864   51.271   1.7771   47.005   1.8646   71.552   1.2418   68.501   1.3610 3.051559 1.842398 
1 1 1   12   26    8 o   76.282   0.8659   58.235   1.3202   57.258   1.8288   59.298   1.9079   75.616   1.2092   76.949   1.2397 -1.332626 1.731816 
1 1 1   12   26    9 o   44.598   1.0216   19.873   0.9099   18.763   1.2474   21.135   1.3300   43.271   1.4414   45.925   1.4480 -2.653557 2.043133 
1 1 1   12   26   10 o   98.800   0.8148   97.719   1.6069   98.178   2.3488   97.316   2.2032   99.014   1.1861   98.586   1.1174 0.4274902 1.629532 
1 1 1   12   26   11 o   81.376   0.7532   66.297   1.2257   67.395   1.7392   65.214   1.7277   82.046   1.0599   80.707   1.0704 1.339233 1.506330 
1 1 1   12   26   12 o   25.609   1.5094   6.6198   0.7696   7.1745   1.0726   6.0314   1.1048   26.727   2.0066   24.491   2.2555 2.235697 3.018835 
1 1 1   12   26   13 o   71.220   0.7631   50.775   1.0868   49.989   1.5217   51.594   1.5528   70.657   1.0768   71.782   1.0816 -1.124268 1.526263 
1 1 1   12   26   14 o   32.640   1.1869   10.664   0.7730   9.6744   1.0678   11.753   1.1203   31.051   1.7194   34.229   1.6365 -3.178499 2.373752 
1 1 1   12   26   15 o   30.633   1.2105   9.4191   0.7413   9.7167   1.0473   9.1205   1.0494   31.119   1.6828   30.146   1.7405 0.9733486 2.420937 
1 1 1   12   26   16 o   35.375   1.0835   12.544   0.7664   12.175   1.0707   12.931   1.0974   34.842   1.5366   35.908   1.5280 -1.066730 2.166976 
1 1 1   12   26   17 o   35.467   1.0555   12.611   0.7486   12.323   1.0469   12.912   1.0708   35.053   1.4933   35.881   1.4921 -0.8272972 2.111011 
1 1 1   12   26   18 o   72.438   0.7208   52.534   1.0439   53.143   1.4978   51.958   1.4557   72.846   1.0281   72.030   1.0105 0.8152390 1.441513 
1 1 1   12   26   19 o   42.270   0.9068   17.892   0.7658   17.509   1.0548   18.319   1.1136   41.794   1.2619   42.746   1.3026 -0.9525261 1.813614 
1 1 1   12   26   20 f   21.922   1.4948   4.8293   0.6545   4.5027   0.9034   5.1899   0.9495   21.142   2.1366   22.702   2.0912 -1.559618 2.989679 
1 1 1   12   26   21 o   44.598   0.8580   19.938   0.7647   19.973   1.1036   19.906   1.0605   44.634   1.2363   44.563   1.1899 0.7072067E-01 1.715905 
1 1 1   12   26   22 o   51.892   0.8521   27.141   0.8745   28.059   1.1649   25.955   1.3235   52.915   1.1007   50.870   1.3009 2.044735 1.704118 
1 1 1   12   26   23 o   36.894   0.8882   13.656   0.6551   13.820   0.9171   13.486   0.9362   37.122   1.2352   36.666   1.2766 0.4557037 1.776369 
1 1 1   12   26   24 o   56.389   0.6881   31.863   0.7760   32.069   1.0925   31.653   1.1022   56.574   0.9656   56.205   0.9806 0.3696899 1.376175 
1 1 1   12   26   25 o   24.989   1.1450   6.2953   0.5703   6.9120   0.8081   5.6834   0.8049   26.218   1.5411   23.760   1.6938 2.457834 2.289996 
1 1 1   12   26   26 o   58.096   0.6463   33.818   0.7508   33.381   1.0516   34.271   1.0723   57.714   0.9110   58.478   0.9169 -0.7635193 1.292542 
1 1 1   12   26   27 o   20.538   1.2787   4.2499   0.5248   4.0711   0.7247   4.4472   0.7610   20.085   1.8040   20.991   1.8127 -0.9061260 2.557406 
1 1 1   12   26   28 o   9.0626   2.1364   0.7506   0.4823   1.1867   0.6742   0.2938   0.6901   10.609   3.0276   7.5156   3.0151 3.093874 4.272874 
1 1 1   12   26   29 o   39.520   0.6982   15.657   0.5517   15.213   0.7684   16.129   0.7926   38.942   0.9865   40.098   0.9883 -1.155582 1.396431 
1 1 1   12   26   30 o   28.965   0.8368   8.4326   0.4847   8.4063   0.6788   8.4600   0.6922   28.920   1.1736   29.010   1.1931 -0.8973122E-01 1.673523 
1 1 1   12   26   31 o   11.755   1.8557   1.4839   0.4271   1.2144   0.6067   1.7486   0.6014   10.646   2.8084   12.863   2.4263 -2.217025 3.711335 
1 1 1   12   26   32 o   46.765   0.5687   21.927   0.5318   21.227   0.7429   22.662   0.7615   46.000   0.8075   47.530   0.8010 -1.530884 1.137437 
1 1 1   12   26   33 o   10.226   1.8250   1.1247   0.3736   1.0918   0.5339   1.1561   0.5228   10.078   2.6236   10.373   2.5376 -0.2954159 3.650006 
1 1 1   12   26   34 o   20.381   0.9038   4.1941   0.3683   4.3225   0.5255   4.0702   0.5164   20.689   1.2701   20.073   1.2862 0.6153030 1.807562 
1 1 1   12   26   35 o   23.606   0.7585   5.6136   0.3577   5.9964   0.5129   5.2512   0.4991   24.393   1.0514   22.819   1.0935 1.573301 1.516954 
1 1 1   12   26   36 o   8.0129   1.6458   0.6255   0.3075   1.0952   0.4504   0.2155   0.4208   10.071   2.2875   5.9546   2.3669 4.116631 3.291630 
1 1 1   12   26   37 o   18.233   0.8287   3.3595   0.3016   3.4413   0.4428   3.2887   0.4119   18.434   1.2010   18.032   1.1421 0.4024372 1.657324 
1 1 1   12   26   38 o   10.438   1.4312   1.2170   0.2851   0.8160   0.4299   1.5319   0.3810   8.6474   2.4016   12.229   1.5576 -3.581751 2.862457 
1 1 1   12   26   39 o   15.993   0.9838   2.3903   0.2985   3.3982   0.5368   1.9390   0.3592   18.200   1.4746   13.786   1.3026 4.413955 1.967575 
1 1 1   12   26   40 o   32.510   0.5337   10.707   0.3351   10.431   0.5468   10.873   0.4240   32.139   0.8507   32.882   0.6447 -0.7429123 1.067378 
1 1 1   12   26   41 o   13.695   0.8870   1.9175   0.2426   1.8723   0.3331   1.9686   0.3542   13.529   1.2309   13.861   1.2776 -0.3315697 1.774098 
1 1 1   12   26   42 o   18.045   0.6806   3.3086   0.2455   3.3028   0.3413   3.3147   0.3533   18.033   0.9463   18.056   0.9784 -0.2291298E-01 1.361168 
1 1 1   12   26   43 o   11.337   1.1206   1.3658   0.2491   1.4581   0.3296   1.2428   0.3804   11.851   1.3906   10.823   1.7575 1.028098 2.241112 
1 1 1   12   26   44 o   3.8980   1.2544  -0.1458   0.2153  -0.1133   0.3088  -0.1765   0.3004   4.0157   1.8125   3.7803   1.7348 0.2353926 2.508895 
1 1 1   12   26   45 o   4.6755   1.3615   0.1220   0.2055   0.1119   0.2925   0.1320   0.2887   4.6447   1.9246   4.7063   1.9262 -0.6156778E-01 2.722978 
1 1 1   12   26   46 o   9.6131   1.0086   0.9869   0.1938   0.9559   0.2737   1.0182   0.2746   9.4522   1.4476   9.7741   1.4048 -0.3218460 2.017188 
1 1 1   12   26   47 o   4.0954   1.1566   0.1179   0.1445   0.0692   0.2107   0.1611   0.1986   3.8920   1.6245   4.2987   1.6468 -0.4066806 2.313234 
1 1 1   12   26   48 o   3.5792   1.0804   0.0329   0.1365   0.0639   0.2013   0.0065   0.1856   3.7681   1.5812   3.3903   1.4727 0.3777888 2.160804 
1 1 1   12   26   49 o   13.295   0.4165   1.8183   0.1092   1.9345   0.1461   1.6708   0.1646   13.806   0.5290   12.785   0.6436 1.020905 0.8330935 
1 1 1   12   26   50 o   5.5239   0.9355   0.3500   0.1015   0.3567   0.1351   0.3413   0.1537   5.6235   1.2351   5.4242   1.4056 0.1993337 1.871091 
1 1 1   12   26   51 o   11.383   0.3884   1.3373   0.0860   1.3920   0.1110   1.2551   0.1361   11.708   0.4741   11.059   0.6152 0.6485710 0.7767008 
1 1 1   12   26   52 o   3.9571   0.9315   0.1745   0.0862   0.1416   0.1143   0.2178   0.1311   3.6153   1.2711   4.2990   1.3621 -0.6836605 1.863047 
1 1 1   12   26   53 o   3.6077   0.9011   0.1472   0.0809   0.1545   0.1072   0.1374   0.1235   3.6618   1.2341   3.5536   1.3134 0.1082039 1.802292 
1 1 1   12   26   54 o   12.476   0.3082   1.5999   0.0766   1.4587   0.1098   1.7335   0.1068   11.921   0.4605   13.030   0.4098 -1.109323 0.6164477 
1 1 1   12   26   55 o   6.4542   0.5067   0.4406   0.0648   0.4245   0.0852   0.4625   0.0997   6.3394   0.6720   6.5691   0.7586 -0.2296743 1.013426 
1 1 1   12   26   56 o   3.7881   0.7793   0.1693   0.0632   0.1379   0.0875   0.2036   0.0913   3.4374   1.1153   4.1388   1.0887 -0.7014236 1.558566 
1 1 1   12   26   57 o   5.0981   0.5133   0.2769   0.0512   0.2768   0.0661   0.2772   0.0810   5.1297   0.6441   5.0665   0.7995 0.6320667E-01 1.026676 
1 1 1   12   26   58 o   1.9784   0.6385  -0.0447   0.0581   0.0025   0.0781  -0.1033   0.0870   2.1826   0.9518   1.7742   0.8514 0.4083598 1.276970 
1 1 1   12   26   59 o   7.7381   0.2643   0.6129   0.0406   0.6783   0.0566   0.5437   0.0583   8.1750   0.3464   7.3012   0.3991 0.8738260 0.5285006 
1 1 1   12   26   60 o   3.6921   0.6136   0.1575   0.0471   0.2105   0.0639   0.0948   0.0696   4.4468   0.7189   2.9375   0.9947 1.509300 1.227291 
1 1 1   12   26   61 o   3.3243   0.6256   0.1299   0.0434   0.1578   0.0565   0.0897   0.0678   3.7748   0.7756   2.8738   0.9818 0.9009995 1.251193 
1 1 1   12   26   62 o   4.9557   0.4632   0.2503   0.0451   0.3263   0.0709   0.1988   0.0584   5.5734   0.6365   4.3381   0.6731 1.235372 0.9263625 
1 1 1   12   26   63 o   2.5451   0.6871   0.0543   0.0499   0.0254   0.0694   0.0854   0.0719   2.2489   0.9350   2.8414   1.0070 -0.5924823 1.374142 
1 1 1   12   27    0 o   65.158   1.0481   42.574   1.9293   42.574   1.9293   42.574   1.9293   65.158   1.4822   65.158   1.4822 0.000000 0.000000 
1 1 1   12   27    1 o  100.338   0.9635  100.908   1.9210  101.076   2.5755  100.697   2.8841  100.444   1.2821  100.232   1.4387 0.2122726 1.927058 
1 1 1   12   27    2 o   31.323   1.6573   10.096   1.0145   11.677   1.3763   8.2154   1.5013   34.094   2.0184   28.552   2.6291 5.542234 3.314588 
1 1 1   12   27    3 o   26.190   2.1264   7.3053   1.0350   8.1827   1.2983   5.7755   1.7143   28.522   2.2759   23.859   3.5925 4.663206 4.252748 
1 1 1   12   27    4 o   57.522   0.8896   33.162   1.0223   33.500   1.4175   32.796   1.4759   57.830   1.2256   57.214   1.2898 0.6156883 1.779231 
1 1 1   12   27    5 o   38.907   1.0593   15.163   0.8239   14.650   1.1455   15.713   1.1860   38.226   1.4983   39.588   1.4979 -1.362289 2.118643 
1 1 1   12   27    6 o   57.789   0.8094   33.447   0.9353   34.183   1.3258   32.718   1.3196   58.423   1.1347   57.155   1.1544 1.267277 1.618717 
1 1 1   12   27    7 o   21.897   1.7222   4.8301   0.7537   5.0413   1.0671   4.6198   1.0646   22.378   2.3844   21.416   2.4856 0.9621296 3.444328 
1 1 1   12   27    8 o   59.190   0.8026   35.083   0.9496   36.797   1.3533   33.421   1.3327   60.615   1.1163   57.764   1.1536 2.850475 1.605298 
1 1 1   12   27    9 o   47.562   0.9040   22.666   0.8599   22.513   1.2122   22.821   1.2199   47.400   1.2787   47.723   1.2781 -0.3231201 1.807929 
1 1 1   12   27   10 o  135.779   0.8250  184.664   2.2402  185.707   3.1910  183.649   3.1457  136.157   1.1718  135.402   1.1616 0.7544250 1.649985 
1 1 1   12   27   11 o   83.046   0.7254   69.058   1.2047   69.546   1.7121   68.579   1.6956   83.337   1.0272   82.756   1.0244 0.5808487 1.450720 
1 1 1   12   27   12 o   23.615   1.5104   5.5966   0.7103   4.9066   0.9789   6.3638   1.0322   22.077   2.2171   25.154   2.0518 -3.077492 3.020808 
1 1 1   12   27   13 o   29.268   1.2156   8.6078   0.7096   7.8026   0.9948   9.4417   1.0124   27.869   1.7849   30.667   1.6506 -2.798044 2.431113 
1 1 1   12   27   14 o   64.413   0.7358   41.520   0.9474   40.385   1.3138   42.749   1.3673   63.497   1.0346   65.328   1.0465 -1.830902 1.471537 
1 1 1   12   27   15 o   41.098   0.9021   16.910   0.7409   16.201   1.0258   17.684   1.0714   40.198   1.2759   41.998   1.2755 -1.799759 1.804139 
1 1 1   12   27   16 o   24.742   1.3513   6.1555   0.6685   6.0116   0.9316   6.3081   0.9597   24.445   1.9056   25.040   1.9164 -0.5947342 2.702560 
1 1 1   12   27   17 o   63.656   0.7053   40.579   0.8977   40.126   1.2524   41.058   1.2875   63.292   0.9894   64.021   1.0055 -0.7291718 1.410651 
1 1 1   12   27   18 o   18.239   1.7581   3.4115   0.6107   2.5217   0.8378   4.4201   0.8920   15.539   2.7978   20.939   2.1299 -5.399853 3.516252 
1 1 1   12   27   19 o   51.888   0.7281   26.970   0.7552   26.725   1.0504   27.232   1.0866   51.646   1.0169   52.130   1.0422 -0.4845390 1.456146 
1 1 1   12   27   20 o   90.165   0.6661   81.441   1.2011   82.095   1.7071   80.800   1.6901   90.523   0.9429   89.807   0.9410 0.7165451 1.332102 
1 1 1   12   27   21 o   37.221   0.8985   13.919   0.6668   13.711   0.9786   14.100   0.9109   36.955   1.3241   37.487   1.2150 -0.5318375 1.797054 
1 1 1   12   27   22 o   30.822   0.9989   9.5618   0.6128   9.7049   0.8305   9.3910   0.9078   31.084   1.3360   30.561   1.4853 0.5226898 1.997725 
1 1 1   12   27   23 o   49.370   0.6951   24.365   0.6849   23.369   0.9328   25.531   1.0090   48.280   0.9660   50.461   0.9998 -2.180096 1.390198 
1 1 1   12   27   24 o   18.179   1.4770   3.3491   0.5351   3.3807   0.7289   3.3122   0.7880   18.282   1.9936   18.076   2.1797 0.2061520 2.953923 
1 1 1   12   27   25 o   13.529   1.8671   1.9296   0.4866   2.0436   0.6946   1.8198   0.6819   13.941   2.5881   13.117   2.6917 0.8247833 3.734119 
1 1 1   12   27   26 o   35.662   0.7611   12.762   0.5427   12.614   0.7563   12.918   0.7791   35.451   1.0667   35.874   1.0859 -0.4221840 1.522144 
1 1 1   12   27   27 o   34.805   0.7361   12.164   0.5123   12.359   0.7233   11.967   0.7257   35.088   1.0307   34.523   1.0511 0.5643234 1.472134 
1 1 1   12   27   28 o   32.459   0.7461   10.589   0.4842   10.440   0.6898   10.733   0.6798   32.232   1.0701   32.686   1.0400 -0.4539642 1.492195 
1 1 1   12   27   29 o   12.926   1.6397   1.7375   0.4133   1.9762   0.5987   1.5202   0.5711   13.905   2.1529   11.947   2.4738 1.957097 3.279378 
1 1 1   12   27   30 o   15.048   1.3227   2.3105   0.3972   2.1679   0.5675   2.4474   0.5561   14.581   1.9459   15.515   1.7922 -0.9340010 2.645448 
1 1 1   12   27   31 o   27.742   0.7360   7.7383   0.4080   7.8863   0.5916   7.6041   0.5634   27.992   1.0568   27.492   1.0247 0.5001049 1.472045 
1 1 1   12   27   32 o   24.292   0.7758   5.9474   0.3768   5.9758   0.5413   5.9208   0.5247   24.346   1.1116   24.239   1.0824 0.1072388 1.551559 
1 1 1   12   27   33 f   35.197   0.5661   12.444   0.3984   12.611   0.5705   12.285   0.5567   35.427   0.8052   34.968   0.7961 0.4591751 1.132264 
1 1 1   12   27   34 o   23.861   0.7079   5.7435   0.3377   5.6166   0.4819   5.8659   0.4733   23.598   1.0210   24.124   0.9810 -0.5258198 1.415882 
1 1 1   12   27   35 o   22.741   0.6921   5.2291   0.3139   4.8405   0.4472   5.6066   0.4408   21.897   1.0211   23.584   0.9345 -1.687296 1.384182 
1 1 1   12   27   36 o   23.788   0.6284   5.7051   0.2988   5.7258   0.4295   5.6857   0.4160   23.827   0.9013   23.749   0.8759 0.7810211E-01 1.256820 
1 1 1   12   27   37 o   18.366   0.7199   3.4341   0.2619   3.2715   0.3932   3.5637   0.3511   17.955   1.0951   18.777   0.9349 -0.8219433 1.439865 
1 1 1   12   27   38 o   19.507   0.7321   3.8349   0.2775   3.9736   0.4527   3.7515   0.3512   19.756   1.1457   19.259   0.9118 0.4969730 1.464291 
1 1 1   12   27   39 o   17.108   0.7754   2.8843   0.2591   3.4313   0.4259   2.5628   0.3265   18.335   1.1613   15.881   1.0279 2.454624 1.550860 
1 1 1   12   27   40 o   11.246   1.0120   1.3140   0.2269   1.2307   0.3261   1.3922   0.3160   10.881   1.4986   11.612   1.3606 -0.7308598 2.024098 
1 1 1   12   27   41 o   7.3969   1.5843   0.5924   0.2557   0.7818   0.3917   0.4518   0.3375   8.2782   2.2901   6.5156   2.1900 1.762672 3.168694 
1 1 1   12   27   42 o   18.862   0.6996   3.6317   0.2633   3.5514   0.3586   3.7257   0.3878   18.648   0.9616   19.076   1.0165 -0.4287663 1.399223 
1 1 1   12   27   43 o   4.6247   1.3418   0.1104   0.1937   0.1970   0.3139   0.0571   0.2462   5.1108   2.0403   4.1385   1.7431 0.9722681 2.683509 
1 1 1   12   27   44 o   7.2096   1.2324   0.5907   0.1759   0.6394   0.2526   0.5448   0.2452   7.5120   1.7182   6.9071   1.7673 0.6048622 2.464869 
1 1 1   12   27   45 o   4.3543   1.2026   0.1480   0.1542   0.0745   0.2201   0.2191   0.2162   3.9842   1.6613   4.7243   1.7393 -0.7400730 2.405273 
1 1 1   12   27   46 o   7.8357   1.0779   0.6933   0.1620   0.6808   0.2176   0.7088   0.2425   7.7962   1.4498   7.8753   1.5955 -0.7903814E-01 2.155811 
1 1 1   12   27   47 o   6.2922   1.1287   0.4653   0.1428   0.4183   0.2055   0.5092   0.1985   5.9472   1.6634   6.6371   1.5262 -0.6899009 2.257449 
1 1 1   12   27   48 o   8.6019   0.7564   0.7900   0.1301   0.8144   0.1840   0.7657   0.1839   8.7434   1.0521   8.4605   1.0871 0.2828979 1.512823 
1 1 1   12   27   49 o   4.5571   1.0559   0.2403   0.1118   0.2110   0.1651   0.2650   0.1518   4.3532   1.5280   4.7611   1.4577 -0.4079118 2.111841 
1 1 1   12   27   50 o   2.7352   0.8585  -0.0189   0.0948   0.0137   0.1287  -0.0575   0.1401   2.8458   1.2312   2.6246   1.1968 0.2211592 1.716999 
1 1 1   12   27   51 o   6.2757   0.7132   0.4465   0.0848   0.5121   0.1143   0.3663   0.1264   6.9317   0.8247   5.6196   1.1637 1.312119 1.426327 
1 1 1   12   27   52 o   9.6079   0.4347   0.9548   0.0830   1.0526   0.1263   0.8804   0.1102   10.027   0.6298   9.1891   0.5995 0.8374977 0.8694804 
1 1 1   12   27   53 o   6.5368   0.5472   0.4692   0.0695   0.5235   0.0922   0.3977   0.1057   7.0502   0.6537   6.0235   0.8777 1.026712 1.094381 
1 1 1   12   27   54 o   8.1714   0.3787   0.6869   0.0613   0.6597   0.0805   0.7244   0.0945   7.9966   0.5033   8.3461   0.5660 -0.3494740 0.7574195 
1 1 1   12   27   55 o   3.6740   0.7680   0.1605   0.0615   0.1906   0.0843   0.1262   0.0899   4.0284   1.0397   3.3197   1.1306 0.7086892 1.535993 
1 1 1   12   27   56 o   3.7008   0.6943   0.1523   0.0529   0.1073   0.0694   0.2149   0.0819   3.0830   0.9925   4.3186   0.9713 -1.235556 1.388699 
1 1 1   12   27   57 f   3.3695   0.7006   0.1316   0.0504   0.1391   0.0680   0.1224   0.0749   3.4763   0.9511   3.2628   1.0290 0.2135398 1.401199 
1 1 1   12   27   58 o   2.1029   0.6427   0.0046   0.0497  -0.0072   0.0699   0.0166   0.0707   2.0121   0.8880   2.1937   0.9294 -0.1815281 1.285469 
1 1 1   12   27   59 o   4.6082   0.4590   0.2240   0.0422   0.2395   0.0591   0.2080   0.0602   4.7818   0.6180   4.4345   0.6787 0.3472319 0.9179229 
1 1 1   12   27   60 o   5.1794   0.4463   0.2814   0.0462   0.2913   0.0664   0.2720   0.0643   5.2684   0.6305   5.0904   0.6318 0.1780310 0.8926449 
1 1 1   12   27   61 o   3.3427   0.6152   0.1258   0.0417   0.1087   0.0570   0.1453   0.0611   3.1007   0.8788   3.5847   0.8611 -0.4839787 1.230314 
1 1 1   12   27   62 o   4.0180   0.5450   0.1802   0.0417   0.1962   0.0541   0.1567   0.0656   4.3250   0.6250   3.7110   0.8929 0.6139908 1.089942 
1 1 1   12   28    0 o   38.719   1.0907   15.089   1.1903   15.089   1.1903   15.089   1.1903   38.719   1.5425   38.719   1.5425 0.000000 0.000000 
1 1 1   12   28    1 o   31.413   1.3671   9.9201   0.8583   9.8782   1.1901   9.9655   1.2389   31.347   1.8983   31.479   1.9678 -0.1320324 2.734201 
1 1 1   12   28    2 o   42.559   1.2083   18.333   1.0010   18.847   1.2866   17.545   1.5934   43.342   1.4843   41.776   1.9071 1.566765 2.416598 
1 1 1   12   28    3 o   47.963   1.0401   23.038   0.9950   22.559   1.3521   23.605   1.4697   47.425   1.4255   48.502   1.5151 -1.077419 2.080275 
1 1 1   12   28    4 o   15.405   2.6353   2.5319   0.8045   2.7598   1.1031   2.2729   1.1758   16.157   3.5118   14.653   3.9302 1.503770 5.270629 
1 1 1   12   28    5 o   28.412   1.5124   8.1318   0.8507   8.1494   1.1267   8.1083   1.2974   28.462   1.9793   28.362   2.2873 0.1001396 3.024790 
1 1 1   12   28    6 o   49.359   0.8937   24.331   0.8797   23.284   1.1905   25.592   1.3056   48.196   1.2350   50.522   1.2921 -2.326691 1.787427 
1 1 1   12   28    7 o   32.773   1.1624   10.790   0.7604   10.841   1.0441   10.733   1.1095   32.859   1.5887   32.686   1.6972 0.1729279 2.324766 
1 1 1   12   28    8 o   68.630   0.7688   47.214   1.0540   47.668   1.4590   46.718   1.5242   68.979   1.0576   68.281   1.1161 0.6977768 1.537594 
1 1 1   12   28    9 o   55.726   0.7815   31.112   0.8700   31.012   1.2006   31.222   1.2625   55.635   1.0790   55.818   1.1309 -0.1827698 1.563016 
1 1 1   12   28   10 o   15.744   2.0948   2.5591   0.6455   2.2746   0.8999   2.8606   0.9263   14.681   3.1556   16.806   2.7559 -2.124191 4.189594 
1 1 1   12   28   11 o   33.305   1.0360   11.135   0.6895   10.575   0.9707   11.706   0.9797   32.457   1.4953   34.154   1.4342 -1.696934 2.071934 
1 1 1   12   28   12 o   11.323   2.4741   1.2965   0.6201   1.0831   0.8567   1.5313   0.8987   10.535   3.4895   12.111   3.5083 -1.576011 4.948216 
1 1 1   12   28   13 o   13.001   2.3143   1.7904   0.6117   1.3130   0.8629   2.2730   0.8674   11.316   3.4774   14.685   3.0547 -3.369144 4.628548 
1 1 1   12   28   14 o   49.212   0.7578   24.263   0.7457   23.858   1.0413   24.689   1.0685   48.790   1.0671   49.633   1.0764 -0.8424263 1.515676 
1 1 1   12   28   15 o   37.988   0.8755   14.489   0.6646   14.847   0.9274   14.111   0.9528   38.474   1.2052   37.503   1.2703 0.9711037 1.751037 
1 1 1   12   28   16 o   22.452   1.3272   5.0819   0.5956   5.1496   0.8321   5.0108   0.8530   22.608   1.8402   22.295   1.9130 0.3134422 2.654460 
1 1 1   12   28   17 o   54.408   0.6840   29.644   0.7440   28.829   1.0340   30.519   1.0713   53.634   0.9639   55.182   0.9707 -1.548267 1.367974 
1 1 1   12   28   18 o   17.690   1.5861   3.1942   0.5504   2.4519   0.7682   3.9772   0.7890   15.538   2.4720   19.843   1.9880 -4.305163 3.172204 
1 1 1   12   28   19 f   32.094   0.9113   10.347   0.5849   10.395   0.8257   10.299   0.8287   32.169   1.2834   32.018   1.2941 0.1511688 1.822592 
1 1 1   12   28   20 o   22.857   1.1756   5.2659   0.5374   5.3539   0.7624   5.1789   0.7576   23.048   1.6539   22.666   1.6712 0.3818073 2.351195 
1 1 1   12   28   21 o   33.452   0.8348   11.238   0.5582   11.749   0.7939   10.738   0.7850   34.207   1.1605   32.698   1.2004 1.508934 1.669615 
1 1 1   12   28   22 o   45.163   0.7035   20.480   0.6329   20.680   0.8599   20.243   0.9349   45.410   0.9468   44.916   1.0407 0.4945908 1.406928 
1 1 1   12   28   23 o   32.529   0.8081   10.629   0.5257   10.643   0.7370   10.614   0.7500   32.552   1.1321   32.505   1.1536 0.4745102E-01 1.616298 
1 1 1   12   28   24 o   26.492   0.9495   7.0824   0.5020   7.4829   0.7024   6.6641   0.7178   27.267   1.2879   25.718   1.3956 1.549458 1.899024 
1 1 1   12   28   25 o   32.424   0.7551   10.556   0.4892   11.187   0.7027   9.9633   0.6816   33.365   1.0530   31.483   1.0824 1.881891 1.510151 
1 1 1   12   28   26 o   39.332   0.6457   15.532   0.5078   15.031   0.7151   16.042   0.7212   38.690   0.9241   39.973   0.9021 -1.283195 1.291445 
1 1 1   12   28   27 f   51.565   0.5487   26.673   0.5659   26.681   0.8003   26.665   0.8003   51.573   0.7759   51.557   0.7762 0.1589584E-01 1.097460 
1 1 1   12   28   28 o   27.644   0.7443   7.6920   0.4114   7.4497   0.5808   7.9359   0.5827   27.205   1.0674   28.084   1.0375 -0.8787613 1.488518 
1 1 1   12   28   29 o   24.522   0.7830   6.0641   0.3833   5.6236   0.5391   6.5147   0.5452   23.614   1.1414   25.429   1.0721 -1.814766 1.565927 
1 1 1   12   28   30 o   18.836   0.9412   3.6087   0.3530   3.2940   0.5064   3.9061   0.4923   18.020   1.4051   19.652   1.2526 -1.631710 1.882376 
1 1 1   12   28   31 o   14.900   1.0988   2.2625   0.3263   2.5151   0.4683   2.0239   0.4551   15.720   1.4893   14.080   1.6160 1.640231 2.197614 
1 1 1   12   28   32 o   27.839   0.6254   7.7989   0.3480   7.9394   0.5010   7.6679   0.4839   28.079   0.8921   27.598   0.8767 0.4809036 1.250759 
1 1 1   12   28   33 f   29.839   0.5547   8.9570   0.3310   8.9676   0.4730   8.9468   0.4633   29.854   0.7921   29.823   0.7767 0.3108406E-01 1.109356 
1 1 1   12   28   34 o   11.125   1.3363   1.3064   0.2890   1.2956   0.4307   1.3152   0.3898   10.972   2.0389   11.279   1.7280 -0.3069744 2.672621 
1 1 1   12   28   35 o   9.7866   1.4187   1.0276   0.2676   1.2154   0.4011   0.8769   0.3592   10.614   1.9635   8.9591   2.0484 1.654962 2.837465 
1 1 1   12   28   36 o   5.4022   1.5237   0.1793   0.2514   0.0677   0.3742   0.2711   0.3394   5.0893   2.1465   5.7150   2.1632 -0.6257339 3.047445 
1 1 1   12   28   37 o   5.8820   1.6232   0.1958   0.2664   0.4849   0.4667   0.0560   0.3245   7.0293   2.5587   4.7346   1.9980 2.294684 3.246419 
1 1 1   12   28   38 o   4.2701   1.3644  -0.1441   0.2422  -0.0925   0.3942  -0.1754   0.3070   4.6759   2.0812   3.8642   1.7651 0.8117728 2.728894 
1 1 1   12   28   39 o   17.639   0.6412   3.1478   0.2249   3.3010   0.3399   3.0284   0.3000   18.008   0.9437   17.271   0.8684 0.7363243 1.282430 
1 1 1   12   28   40 o   4.9865   1.3769   0.1348   0.2098   0.3647   0.3132  -0.0520   0.2825   5.9560   2.1032   4.0169   1.7775 1.939039 2.753710 
1 1 1   12   28   41 o   8.8173   1.1090   0.8483   0.1899   0.9063   0.2606   0.7827   0.2773   9.2598   1.4072   8.3749   1.7145 0.8848162 2.218053 
1 1 1   12   28   42 f   12.661   0.6472   1.6558   0.1620   1.5823   0.2449   1.7130   0.2161   12.381   0.9892   12.940   0.8349 -0.5594482 1.294391 
1 1 1   12   28   43 o   3.4949   1.0911  -0.0392   0.1521   0.0353   0.2138  -0.1155   0.2164   3.7654   1.6066   3.2244   1.4767 0.5410109 2.182152 
1 1 1   12   28   44 o   3.7743   1.1128   0.0607   0.1417   0.1278   0.1986  -0.0088   0.2021   4.0837   1.6250   3.4649   1.5208 0.6188283 2.225665 
1 1 1   12   28   45 o   7.1375   1.0049   0.5748   0.1379   0.5951   0.2054   0.5581   0.1860   7.2253   1.4723   7.0496   1.3681 0.1757140 2.009868 
1 1 1   12   28   46 o   4.4564   1.1186   0.2155   0.1266   0.1698   0.1887   0.2528   0.1706   4.2009   1.6063   4.7118   1.5573 -0.5109429 2.237279 
1 1 1   12   28   47 o   6.9075   0.8897   0.5325   0.1175   0.5809   0.1799   0.4964   0.1551   7.1566   1.3051   6.6584   1.2094 0.4981894 1.779328 
1 1 1   12   28   48 o   8.9880   0.5965   0.8513   0.1072   0.8343   0.1520   0.8681   0.1512   8.8926   0.8546   9.0834   0.8325 -0.1908216 1.193038 
1 1 1   12   28   49 o   3.7787   1.0306   0.1463   0.1101   0.1334   0.1490   0.1618   0.1634   3.6607   1.4209   3.8967   1.4933 -0.2359879 2.061263 
1 1 1   12   28   50 o   4.9654   0.9540   0.3064   0.0978   0.3538   0.1412   0.2628   0.1356   5.3524   1.3248   4.5785   1.3730 0.7738914 1.907964 
1 1 1   12   28   51 o   3.0120   0.8637   0.0519   0.0834  -0.0172   0.1086   0.1513   0.1304   2.4074   1.0814   3.6166   1.3471 -1.209159 1.727404 
1 1 1   12   28   52 o   2.2670   0.7273  -0.0392   0.0734   0.0081   0.1011  -0.0922   0.1069   2.4694   1.0797   2.0646   0.9748 0.4048395 1.454626 
1 1 1   12   28   53 o   2.6735   0.7756   0.0468   0.0666   0.0235   0.0915   0.0732   0.0972   2.4695   1.0523   2.8775   1.1397 -0.4079964 1.551178 
1 1 1   12   28   54 o   3.4669   0.7266   0.1269   0.0584   0.0556   0.0773   0.2215   0.0890   2.5851   1.0185   4.3488   1.0364 -1.763686 1.453104 
1 1 1   12   28   55 o   2.6016   0.7292   0.0535   0.0570   0.0730   0.0800   0.0335   0.0813   2.7631   1.0492   2.4400   1.0130 0.3231783 1.458360 
1 1 1   12   28   56 o   7.4961   0.3000   0.5688   0.0447   0.5234   0.0594   0.6281   0.0679   7.1584   0.4150   7.8338   0.4335 -0.6753879 0.6000970 
1 1 1   12   28   57 o   8.2214   0.2859   0.6912   0.0469   0.7346   0.0657   0.6461   0.0669   8.4919   0.3870   7.9508   0.4210 0.5410414 0.5718262 
1 1 1   12   28   58 o   2.9339   0.6651   0.0946   0.0449   0.1181   0.0644   0.0726   0.0625   3.2163   0.9418   2.6514   0.9393 0.5648384 1.330139 
1 1 1   12   28   59 o   2.4954   0.6042   0.0637   0.0380   0.0885   0.0507   0.0320   0.0574   2.8206   0.8384   2.1703   0.8701 0.6502585 1.208324 
1 1 1   12   28   60 o   2.6147   0.5945   0.0742   0.0354   0.0681   0.0511   0.0798   0.0490   2.5365   0.8520   2.6930   0.8294 -0.1564848 1.189013 
1 1 1   12   29    0 o   65.068   0.7683   42.421   1.4132   42.421   1.4132   42.421   1.4132   65.068   1.0866   65.068   1.0866 0.000000 0.000000 
1 1 1   12   29    1 o   60.807   0.7872   36.904   0.9397   36.260   1.2127   37.870   1.4867   60.159   1.0079   61.455   1.2096 -1.295326 1.574476 
1 1 1   12   29    2 f   18.501   1.7440   3.4606   0.6451   3.3971   0.9004   3.5276   0.9248   18.327   2.4565   18.674   2.4762 -0.3470516 3.488014 
1 1 1   12   29    3 o   41.316   0.9214   17.190   0.7559   17.726   1.0191   16.534   1.1270   42.044   1.2119   40.588   1.3884 1.455673 1.842887 
1 1 1   12   29    4 o   72.913   0.6813   53.262   0.9935   53.611   1.4005   52.909   1.4096   73.155   0.9572   72.672   0.9698 0.4823303 1.362628 
1 1 1   12   29    5 o   65.433   0.7197   42.907   0.9417   42.283   1.3348   43.524   1.3288   64.958   1.0274   65.907   1.0081 -0.9490967 1.439381 
1 1 1   12   29    6 o   63.160   0.8385   39.952   1.0557   39.390   1.4310   40.624   1.5638   62.679   1.1415   63.640   1.2287 -0.9608269 1.677082 
1 1 1   12   29    7 o   37.354   1.0577   14.026   0.7886   12.910   1.1081   15.171   1.1225   35.842   1.5458   38.866   1.4441 -3.024250 2.115393 
1 1 1   12   29    8 o   26.919   1.3729   7.3280   0.7358   8.1126   1.0392   6.5391   1.0420   28.381   1.8307   25.458   2.0465 2.923265 2.745890 
1 1 1   12   29    9 o   27.082   1.3411   7.3674   0.7212   7.1871   0.9592   7.6018   1.0939   26.713   1.7954   27.450   1.9926 -0.7371140 2.682167 
1 1 1   12   29   10 o   25.143   1.4624   6.3506   0.7301   6.1142   0.9689   6.6612   1.1108   24.616   1.9679   25.670   2.1636 -1.053707 2.924720 
1 1 1   12   29   11 o   26.608   1.2279   7.1392   0.6513   7.2240   0.8891   7.0409   0.9568   26.788   1.6595   26.429   1.8101 0.3584843 2.455714 
1 1 1   12   29   12 o   47.198   0.7938   22.359   0.7476   22.511   1.0258   22.185   1.0920   47.375   1.0826   47.021   1.1612 0.3546410 1.587585 
1 1 1   12   29   13 o   38.226   0.8509   14.666   0.6502   14.049   0.9127   15.302   0.9266   37.407   1.2199   39.044   1.1866 -1.636883 1.701835 
1 1 1   12   29   14 o   40.133   0.7986   16.150   0.6405   15.847   0.8848   16.484   0.9283   39.740   1.1132   40.526   1.1454 -0.7857704 1.597195 
1 1 1   12   29   15 o   39.201   0.7760   15.388   0.6075   14.263   0.8396   16.624   0.8800   37.699   1.1135   40.703   1.0810 -3.004436 1.551912 
1 1 1   12   29   16 o   17.127   1.5025   2.9745   0.5122   2.6058   0.7147   3.3636   0.7342   16.023   2.2303   18.230   2.0139 -2.206141 3.004970 
1 1 1   12   29   17 o   31.330   0.8643   9.8614   0.5416   9.8454   0.7655   9.8774   0.7663   31.305   1.2226   31.356   1.2219 -0.5100060E-01 1.728585 
1 1 1   12   29   18 o   27.120   0.9487   7.4039   0.5140   7.0111   0.7274   7.7956   0.7264   26.397   1.3778   27.843   1.3044 -1.446613 1.897313 
1 1 1   12   29   19 o   51.676   0.6358   26.785   0.6568   26.618   0.9423   26.943   0.9161   51.516   0.9145   51.835   0.8836 -0.3190155 1.271684 
1 1 1   12   29   20 o   17.842   1.3789   3.2363   0.4897   3.1727   0.7245   3.2898   0.6646   17.667   2.0504   18.018   1.8443 -0.3511181 2.757796 
1 1 1   12   29   21 o   21.572   1.0848   4.7096   0.4650   5.4019   0.6655   4.0489   0.6500   23.137   1.4381   20.007   1.6246 3.130732 2.169621 
1 1 1   12   29   22 o   26.179   0.9185   6.9340   0.4785   7.2270   0.6540   6.5965   0.7021   26.788   1.2206   25.569   1.3729 1.219070 1.837066 
1 1 1   12   29   23 o   19.901   1.0658   4.0095   0.4230   4.3856   0.6023   3.6435   0.5943   20.832   1.4457   18.970   1.5663 1.861418 2.131514 
1 1 1   12   29   24 o   23.635   0.8856   5.6376   0.4181   5.9601   0.5920   5.3166   0.5906   24.315   1.2174   22.954   1.2864 1.360714 1.771123 
1 1 1   12   29   25 o   15.833   1.2237   2.5483   0.3872   2.6801   0.5592   2.4270   0.5366   16.227   1.7232   15.439   1.7378 0.7875633 2.447305 
1 1 1   12   29   26 o   9.7135   1.8053   1.0176   0.3599   0.7994   0.5051   1.2425   0.5129   8.6940   2.6582   10.733   2.4433 -2.038968 3.610520 
1 1 1   12   29   27 o   37.263   0.5706   13.949   0.4251   14.337   0.6059   13.572   0.5967   37.775   0.8020   36.750   0.8118 1.024708 1.141130 
1 1 1   12   29   28 o   28.140   0.6511   7.9543   0.3655   7.1791   0.5049   8.8077   0.5298   26.698   0.9456   29.583   0.8954 -2.884537 1.302279 
1 1 1   12   29   29 o   15.289   1.0448   2.3843   0.3191   2.4558   0.4459   2.3091   0.4569   15.532   1.4355   15.045   1.5184 0.4869528 2.089506 
1 1 1   12   29   30 o   24.907   0.6816   6.2846   0.3376   5.9740   0.4972   6.5504   0.4598   24.320   1.0221   25.494   0.9019 -1.174431 1.363132 
1 1 1   12   29   31 o   16.003   0.9399   2.6207   0.2989   2.5036   0.4423   2.7191   0.4055   15.653   1.4128   16.353   1.2399 -0.7000818 1.879704 
1 1 1   12   29   32 o   12.765   1.0991   1.6767   0.2793   1.7030   0.4166   1.6552   0.3765   12.840   1.6224   12.691   1.4834 0.1482725 2.198279 
1 1 1   12   29   33 o   12.702   1.1694   1.6603   0.2927   2.0880   0.4343   1.3044   0.3962   14.223   1.5269   11.181   1.7716 3.041396 2.338851 
1 1 1   12   29   34 o   5.3679   1.5565   0.1421   0.2678   0.0830   0.3879   0.1958   0.3701   5.2085   2.1906   5.5272   2.2120 -0.3186793 3.113094 
1 1 1   12   29   35 o   14.529   0.8809   2.1765   0.2541   2.0660   0.3767   2.2687   0.3443   14.163   1.3298   14.894   1.1557 -0.7319231 1.761782 
1 1 1   12   29   36 o   8.3025   1.4776   0.7999   0.2450   0.6198   0.3963   0.9114   0.3118   7.4570   2.3684   9.1479   1.7674 -1.690946 2.955185 
1 1 1   12   29   37 o   14.234   0.7557   2.0902   0.2126   1.9591   0.3201   2.1936   0.2843   13.802   1.1596   14.666   0.9692 -0.8637991 1.511351 
1 1 1   12   29   38 o   10.365   0.9041   1.1155   0.1872   1.1757   0.2734   1.0624   0.2568   10.625   1.2868   10.105   1.2705 0.5197544 1.808283 
1 1 1   12   29   39 o   9.6299   0.9520   0.9741   0.1829   0.9291   0.2484   1.0273   0.2704   9.3972   1.3216   9.8625   1.3706 -0.4653101 1.904000 
1 1 1   12   29   40 o   9.5802   0.9143   0.9635   0.1741   0.9166   0.2319   1.0241   0.2638   9.3345   1.2419   9.8260   1.3422 -0.4914818 1.828586 
1 1 1   12   29   41 o   3.7929   1.1385   0.0431   0.1508  -0.0067   0.2267   0.0827   0.2019   3.6854   1.6141   3.9003   1.6061 -0.2148883 2.277006 
1 1 1   12   29   42 o   3.9762   1.1285   0.1088   0.1393   0.0424   0.2052   0.1655   0.1898   3.7017   1.5766   4.2507   1.6151 -0.5489960 2.257068 
1 1 1   12   29   43 o   6.6323   1.0018   0.4973   0.1287   0.5447   0.1886   0.4559   0.1760   6.9392   1.4081   6.3254   1.4254 0.6138015 2.003646 
1 1 1   12   29   44 o   4.8522   1.1131   0.2712   0.1234   0.2629   0.1739   0.2797   0.1751   4.7897   1.5724   4.9148   1.5759 -0.1251001 2.226116 
1 1 1   12   29   45 o   10.908   0.5169   1.2402   0.1118   1.1157   0.1629   1.3512   0.1538   10.358   0.7865   11.459   0.6711 -1.100962 1.033870 
1 1 1   12   29   46 o   5.9671   0.8779   0.4001   0.1034   0.5022   0.1521   0.3125   0.1409   6.7773   1.1222   5.1569   1.3504 1.620419 1.755849 
1 1 1   12   29   47 o   4.9212   0.9074   0.2862   0.0945   0.4019   0.1361   0.1781   0.1315   5.8973   1.1953   3.9452   1.3656 1.952156 1.814789 
1 1 1   12   29   48 o   2.3444   0.7826  -0.1095   0.0962  -0.1447   0.1379  -0.0760   0.1343   2.2487   1.0774   2.4401   1.1354 -0.1913488 1.565197 
1 1 1   12   29   49 o   4.9868   0.8622   0.3046   0.0853   0.2898   0.1231   0.3183   0.1185   4.8359   1.2600   5.1377   1.1774 -0.3018131 1.724468 
1 1 1   12   29   50 o   2.9728   0.8467   0.0704   0.0794   0.0232   0.1148   0.1137   0.1099   2.6811   1.1612   3.2645   1.2325 -0.5834055 1.693330 
1 1 1   12   29   51 o   2.9707   0.8304   0.0780   0.0737   0.0510   0.1037   0.1056   0.1048   2.7630   1.1455   3.1784   1.2025 -0.4154079 1.660716 
1 1 1   12   29   52 f   2.8137   0.7927   0.0497   0.0731   0.1242   0.1003  -0.0346   0.1067   3.3227   1.1887   2.3047   1.0492 1.018042 1.585482 
1 1 1   12   29   53 o   5.9597   0.5242   0.3784   0.0624   0.3611   0.0851   0.3984   0.0917   5.8185   0.7315   6.1009   0.7512 -0.2824817 1.048486 
1 1 1   12   29   54 o   5.0672   0.5215   0.2750   0.0526   0.2851   0.0719   0.2634   0.0772   5.1867   0.6928   4.9477   0.7798 0.2390175 1.043059 
1 1 1   12   29   55 o   2.9345   0.7040   0.0906   0.0522   0.1342   0.0724   0.0437   0.0752   3.4060   0.9989   2.4631   0.9922 0.9429660 1.407923 
1 1 1   12   29   56 o   3.4421   0.6528   0.1350   0.0466   0.1672   0.0668   0.1047   0.0649   3.8381   0.8877   3.0461   0.9574 0.7919199 1.305566 
1 1 1   12   29   57 o   7.3301   0.2962   0.5480   0.0432   0.5604   0.0645   0.5378   0.0582   7.3989   0.4361   7.2613   0.4011 0.1376033 0.5924875 
1 1 1   12   29   58 o   2.4366   0.6298   0.0554   0.0405   0.0755   0.0589   0.0374   0.0557   2.6675   0.9145   2.2057   0.8661 0.4618077 1.259544 
1 1 1   12   29   59 o   2.9014   0.5880   0.0948   0.0367   0.1152   0.0501   0.0712   0.0539   3.2125   0.7856   2.5904   0.8750 0.6220434 1.175920 
1 1 1   12   30    0 o   27.114   1.3053   7.4875   0.9916   7.4875   0.9916   7.4875   0.9916   27.114   1.8459   27.114   1.8459 0.000000 0.000000 
1 1 1   12   30    1 o   56.263   0.7024   31.751   0.7902   31.317   1.1279   32.169   1.1073   55.883   1.0091   56.643   0.9774 -0.7602386 1.404896 
1 1 1   12   30    2 o   50.920   0.7137   25.989   0.7266   25.568   1.0106   26.438   1.0454   50.495   1.0006   51.345   1.0180 -0.8495331 1.427469 
1 1 1   12   30    3 o   53.643   0.6949   28.861   0.7452   29.182   1.0423   28.526   1.0659   53.951   0.9660   53.335   0.9993 0.6153831 1.389850 
1 1 1   12   30    4 o   37.833   0.8558   14.344   0.6456   14.037   0.8754   14.711   0.9559   37.394   1.1705   38.271   1.2489 -0.8768806 1.711646 
1 1 1   12   30    5 o   41.223   0.7829   17.064   0.6451   17.624   0.9072   16.491   0.9173   41.911   1.0823   40.535   1.1315 1.375946 1.565814 
1 1 1   12   30    6 o   53.653   0.6727   28.851   0.7217   28.062   1.0106   29.672   1.0311   52.904   0.9551   54.401   0.9477 -1.497402 1.345479 
1 1 1   12   30    7 o   17.388   1.5547   3.0664   0.5402   2.8954   0.7588   3.2420   0.7691   16.891   2.2462   17.885   2.1501 -0.9933815 3.109365 
1 1 1   12   30    8 o   47.714   0.6905   22.833   0.6588   23.144   0.9293   22.519   0.9342   48.042   0.9672   47.386   0.9858 0.6560631 1.381007 
1 1 1   12   30    9 o   23.116   1.1678   5.3918   0.5394   5.6402   0.7609   5.1409   0.7647   23.657   1.6083   22.576   1.6937 1.081078 2.335633 
1 1 1   12   30   10 o   25.682   1.1186   6.6464   0.5743   6.6561   0.8263   6.6374   0.7986   25.697   1.6078   25.667   1.5558 0.2964401E-01 2.237294 
1 1 1   12   30   11 o   38.468   0.8991   14.873   0.6916   14.590   0.9755   15.160   0.9808   38.098   1.2802   38.838   1.2626 -0.7400208 1.798113 
1 1 1   12   30   12 o   14.085   2.1520   2.1225   0.5883   2.2282   0.8154   2.0079   0.8495   14.484   2.9173   13.686   3.1643 0.7976475 4.303908 
1 1 1   12   30   13 o   22.104   1.3586   4.9485   0.6006   4.9174   0.8508   4.9794   0.8478   22.033   1.9308   22.174   1.9117 -0.1412258 2.717111 
1 1 1   12   30   14 o   42.294   0.7966   17.956   0.6705   17.809   0.9024   18.137   1.0016   42.111   1.0715   42.478   1.1790 -0.3672218 1.593175 
1 1 1   12   30   15 o   7.7187   2.1059   0.3266   0.4949   0.7701   0.6724  -0.1976   0.7310   8.9645   3.0896   6.4729   2.8625 2.491643 4.211808 
1 1 1   12   30   16 o   35.421   0.7869   12.597   0.5564   12.352   0.7605   12.880   0.8161   35.055   1.0847   35.787   1.1403 -0.7315331 1.573827 
1 1 1   12   30   17 o   48.868   0.6543   23.940   0.6383   23.416   0.8725   24.543   0.9361   48.298   0.9033   49.437   0.9468 -1.139202 1.308557 
1 1 1   12   30   18 o   32.709   0.7626   10.738   0.4979   9.8239   0.6886   11.738   0.7206   31.250   1.1018   34.168   1.0545 -2.918226 1.525117 
1 1 1   12   30   19 o   35.699   0.6998   12.769   0.4986   13.418   0.7343   12.214   0.6792   36.535   1.0050   34.863   0.9741 1.671593 1.399607 
1 1 1   12   30   20 o   29.853   0.7739   8.9979   0.4606   8.5382   0.6678   9.4151   0.6361   29.114   1.1468   30.592   1.0396 -1.478277 1.547879 
1 1 1   12   30   21 o   27.314   0.7710   7.5173   0.4210   7.7312   0.5927   7.2996   0.5980   27.710   1.0695   26.918   1.1107 0.7919197 1.541942 
1 1 1   12   30   22 o   10.611   1.8112   1.2108   0.3820   0.9901   0.5244   1.4605   0.5578   9.5764   2.6499   11.646   2.4698 -2.069661 3.622387 
1 1 1   12   30   23 o   6.1270   1.7869   0.1405   0.3555   0.0725   0.4928   0.2143   0.5133   5.8564   2.4664   6.3976   2.5863 -0.5412030 3.573777 
1 1 1   12   30   24 o   10.524   1.6448   1.1981   0.3381   1.4051   0.4809   0.9955   0.4756   11.474   2.1744   9.5738   2.4685 1.899852 3.289604 
1 1 1   12   30   25 o   32.297   0.5989   10.494   0.3868   10.480   0.5492   10.507   0.5449   32.275   0.8508   32.319   0.8430 -0.4362869E-01 1.197724 
1 1 1   12   30   26 o   26.926   0.6720   7.3135   0.3613   7.2138   0.5234   7.4043   0.4995   26.743   0.9786   27.108   0.9212 -0.3640862 1.343969 
1 1 1   12   30   27 o   25.813   0.6827   6.7155   0.3519   6.8757   0.5144   6.5747   0.4825   26.097   0.9856   25.529   0.9449 0.5678272 1.365401 
1 1 1   12   30   28 o   21.249   0.7557   4.5662   0.3196   4.6398   0.4775   4.5064   0.4303   21.392   1.1159   21.106   1.0193 0.2858334 1.511382 
1 1 1   12   30   29 o   10.491   1.4264   1.1902   0.2904   1.0538   0.4314   1.3033   0.3927   9.7813   2.2507   11.201   1.7529 -1.420156 2.852824 
1 1 1   12   30   30 o   6.0817   1.6505   0.2760   0.2907   0.0950   0.4190   0.4441   0.4038   5.4333   2.2804   6.7301   2.3867 -1.296790 3.301037 
1 1 1   12   30   31 o   27.438   0.5797   7.6118   0.3178   7.3422   0.4548   7.8690   0.4442   26.955   0.8436   27.921   0.7954 -0.9663734 1.159419 
1 1 1   12   30   32 o   30.416   0.5254   9.3264   0.3194   9.5752   0.4619   9.0985   0.4421   30.801   0.7498   30.030   0.7361 0.7716312 1.050751 
1 1 1   12   30   33 o   5.5910   1.4546   0.2785   0.2181   0.1688   0.3134   0.3816   0.3037   5.0922   2.0364   6.0898   2.0776 -0.9975700 2.909152 
1 1 1   12   30   34 o   10.653   0.9714   1.1774   0.2068   1.1958   0.2995   1.1607   0.2859   10.726   1.3961   10.580   1.3510 0.1460857 1.942713 
1 1 1   12   30   35 o   16.983   0.6065   2.9224   0.2056   3.0999   0.3030   2.7710   0.2798   17.456   0.8678   16.510   0.8474 0.9455128 1.212932 
1 1 1   12   30   36 o   4.8289   1.3186   0.1655   0.1941  -0.0461   0.2969   0.3234   0.2565   4.1101   1.8201   5.5476   1.9085 -1.437527 2.637259 
1 1 1   12   30   37 o   4.4444   1.2674   0.1307   0.1737   0.1023   0.2477   0.1581   0.2437   4.3245   1.7795   4.5644   1.8052 -0.2399068 2.534806 
1 1 1   12   30   38 o   14.623   0.5700   2.1909   0.1663   2.0408   0.2362   2.3385   0.2342   14.112   0.8369   15.133   0.7740 -1.020719 1.139901 
1 1 1   12   30   39 o   3.6526   1.1344  -0.0191   0.1593  -0.0707   0.2140   0.0452   0.2387   3.3414   1.5084   3.9639   1.6947 -0.6224444 2.268818 
1 1 1   12   30   40 o   10.916   0.6400   1.2391   0.1394   1.1983   0.2016   1.2765   0.1930   10.728   0.9397   11.104   0.8692 -0.3762016 1.280042 
1 1 1   12   30   41 o   3.3857   1.0373  -0.0089   0.1372  -0.1730   0.2177   0.0994   0.1768   3.0114   1.4134   3.7599   1.5187 -0.7484663 2.074678 
1 1 1   12   30   42 o   9.0073   0.6987   0.8554   0.1246   0.8769   0.1910   0.8394   0.1644   9.0727   1.0524   8.9419   0.9194 0.1307669 1.397421 
1 1 1   12   30   43 o   3.4540   1.0100   0.0664   0.1145   0.1149   0.1654   0.0219   0.1587   3.7294   1.4835   3.1787   1.3709 0.5507236 2.019947 
1 1 1   12   30   44 o   4.8897   0.9677   0.2682   0.1080   0.1183   0.1473   0.4420   0.1587   3.6150   1.4108   6.1644   1.3250 -2.549367 1.935482 
1 1 1   12   30   45 o   3.0659   0.9212   0.0425   0.0987   0.0353   0.1385   0.0499   0.1407   3.0174   1.2904   3.1144   1.3151 -0.9699607E-01 1.842482 
1 1 1   12   30   46 o   2.8603   0.8513  -0.0015   0.0913   0.1318   0.1315  -0.1254   0.1268   3.5285   1.3434   2.1920   1.0460 1.336537 1.702625 
1 1 1   12   30   47 o   4.9720   0.8431   0.3010   0.0832   0.2604   0.1180   0.3412   0.1173   4.5849   1.2517   5.3591   1.1297 -0.7742815 1.686126 
1 1 1   12   30   48 o   3.3490   0.8344   0.1105   0.0767   0.2083   0.1101   0.0184   0.1068   4.1149   1.2376   2.5831   1.1195 1.531764 1.668811 
1 1 1   12   30   49 o   4.7687   0.7444   0.2663   0.0692   0.2911   0.0986   0.2422   0.0971   5.0156   1.0184   4.5218   1.0861 0.4938025 1.488873 
1 1 1   12   30   50 o   2.9364   0.7840   0.0817   0.0650   0.0406   0.0927   0.1214   0.0911   2.5990   1.0806   3.2738   1.1362 -0.6748364 1.567962 
1 1 1   12   30   51 o   2.4592   0.7453   0.0124   0.0669   0.0555   0.0961  -0.0282   0.0933   2.7346   1.1141   2.1839   0.9904 0.5506456 1.490633 
1 1 1   12   30   52 o   3.1808   0.7225   0.1047   0.0593   0.1869   0.0830   0.0191   0.0847   3.9920   1.0324   2.3695   1.0110 1.622473 1.445003 
1 1 1   12   30   53 o   2.8375   0.7325   0.0826   0.0542   0.0897   0.0759   0.0752   0.0776   2.9053   1.0341   2.7697   1.0377 0.1355345 1.464964 
1 1 1   12   30   54 o   2.6118   0.7242   0.0472   0.0578  -0.0001   0.0799   0.0994   0.0838   2.1873   0.9581   3.0363   1.0864 -0.8490529 1.448469 
1 1 1   12   30   55 f   2.7833   0.7409   0.0647   0.0605   0.1236   0.0842   0.0018   0.0870   3.2840   1.0937   2.2826   0.9999 1.001317 1.481844 
1 1 1   12   30   56 o   3.6173   0.6834   0.1540   0.0513   0.1174   0.0769   0.1834   0.0690   3.2084   1.0452   4.0263   0.8807 -0.8179476 1.366817 
1 1 1   12   30   57 f   2.1324   0.6394   0.0132   0.0473   0.0010   0.0644   0.0275   0.0698   1.9935   0.8666   2.2713   0.9405 -0.2777764 1.278893 
1 1 1   12   31    0 o   41.066   0.7178   16.927   0.8326   16.927   0.8326   16.927   0.8326   41.066   1.0151   41.066   1.0151 0.000000 0.000000 
1 1 1   12   31    1 o   11.503   2.2965   1.4455   0.5534   1.1207   0.8990   1.6436   0.7022   10.612   3.5745   12.394   2.8842 -1.782943 4.593033 
1 1 1   12   31    2 o   41.937   0.7150   17.657   0.5995   18.019   0.8457   17.292   0.8501   42.371   0.9980   41.502   1.0241 0.8682251 1.429969 
1 1 1   12   31    3 o   24.519   1.0573   6.0908   0.5140   7.0544   0.7302   5.1447   0.7236   26.466   1.3795   22.573   1.6027 3.892353 2.114677 
1 1 1   12   31    4 o   21.506   1.1669   4.6722   0.5013   4.6489   0.6909   4.6981   0.7285   21.455   1.6100   21.557   1.6896 -0.1024075 2.333860 
1 1 1   12   31    5 o   27.867   0.9470   7.8549   0.5252   8.3024   0.7220   7.3520   0.7654   28.725   1.2567   27.008   1.4169 1.716612 1.893975 
1 1 1   12   31    6 o   9.9569   2.1291   1.0138   0.4744   0.6690   0.6608   1.3805   0.6814   8.5736   3.0520   11.340   2.9694 -2.766536 4.258152 
1 1 1   12   31    7 o   28.271   0.8976   8.0420   0.5074   7.8496   0.7072   8.2461   0.7284   27.923   1.2663   28.619   1.2726 -0.6955700 1.795263 
1 1 1   12   31    8 o   32.442   0.7822   10.584   0.5074   10.751   0.7119   10.412   0.7232   32.704   1.0884   32.179   1.1238 0.5245018 1.564442 
1 1 1   12   31    9 o   9.7377   2.0914   0.9850   0.4498   0.7539   0.6310   1.2239   0.6414   8.7936   2.9948   10.682   2.9200 -1.888041 4.182720 
1 1 1   12   31   10 o   43.010   0.6511   18.574   0.5600   18.927   0.7916   18.220   0.7922   43.421   0.9116   42.599   0.9298 0.8222275 1.302118 
1 1 1   12   31   11 o   14.208   1.5528   2.0660   0.4411   2.1326   0.6251   1.9999   0.6225   14.440   2.1644   13.975   2.2270 0.4653406 3.105504 
1 1 1   12   31   12 o   29.476   0.8013   8.7476   0.4721   8.8646   0.6601   8.6249   0.6756   29.682   1.1119   29.271   1.1540 0.4109230 1.602533 
1 1 1   12   31   13 o   26.828   0.8483   7.2202   0.4541   6.6166   0.6209   7.9142   0.6658   25.626   1.2115   28.030   1.1877 -2.404446 1.696620 
1 1 1   12   31   14 o   20.089   1.0688   4.0966   0.4282   4.3466   0.5975   3.8325   0.6141   20.732   1.4410   19.446   1.5789 1.286259 2.137611 
1 1 1   12   31   15 o   30.042   0.7986   9.0867   0.4797   9.3190   0.6874   8.8662   0.6699   30.416   1.1299   29.668   1.1290 0.7479763 1.597265 
1 1 1   12   31   16 o   29.728   0.8788   8.9081   0.5221   8.5068   0.7232   9.3450   0.7545   29.029   1.2457   30.427   1.2399 -1.397833 1.757579 
1 1 1   12   31   17 o   19.784   1.1862   3.9914   0.4681   4.3322   0.6638   3.6542   0.6603   20.640   1.6080   18.928   1.7441 1.711731 2.372302 
1 1 1   12   31   18 f   34.454   0.7605   11.968   0.5240   12.071   0.7417   11.864   0.7406   34.604   1.0716   34.304   1.0794 0.2999840 1.521012 
1 1 1   12   31   19 o   21.372   1.0705   4.5786   0.4539   3.9011   0.6043   5.4555   0.6875   19.578   1.5434   23.167   1.4838 -3.589436 2.140960 
1 1 1   12   31   20 o   17.382   1.1288   3.0775   0.3913   3.0204   0.5320   3.1449   0.5777   17.217   1.5449   17.546   1.6462 -0.3291969 2.257545 
1 1 1   12   31   21 o   6.8493   1.8557   0.3586   0.3551   0.2864   0.4833   0.4434   0.5236   6.4848   2.5494   7.2138   2.6972 -0.7289820 3.711411 
1 1 1   12   31   22 o   25.272   0.8304   6.4974   0.4172   7.2096   0.5853   5.7616   0.5949   26.707   1.0958   23.837   1.2479 2.869797 1.660764 
1 1 1   12   31   23 o   7.3353   1.8215   0.4925   0.3428   0.7485   0.4897   0.2466   0.4799   8.3635   2.6299   6.3070   2.5210 2.056501 3.643012 
1 1 1   12   31   24 o   32.716   0.5753   10.789   0.3758   10.599   0.5452   10.961   0.5186   32.434   0.8404   32.999   0.7858 -0.5651169 1.150579 
1 1 1   12   31   25 o   6.0758   1.6819   0.2616   0.2993   0.1698   0.4338   0.3449   0.4135   5.7867   2.3636   6.3650   2.3934 -0.5782619 3.363743 
1 1 1   12   31   26 o   11.599   1.3648   1.4310   0.3093   1.3693   0.4432   1.4896   0.4319   11.246   2.0459   11.951   1.8068 -0.7052927 2.729579 
1 1 1   12   31   27 o   19.916   0.7745   4.0346   0.3081   4.0029   0.4454   4.0637   0.4267   19.832   1.1230   19.999   1.0668 -0.1671314 1.548922 
1 1 1   12   31   28 o   16.587   0.8769   2.7901   0.2895   3.1741   0.4323   2.4777   0.3899   17.617   1.2270   15.557   1.2531 2.059436 1.753806 
1 1 1   12   31   29 o   4.7915   1.4125   0.0305   0.2343   0.2397   0.3403  -0.1578   0.3230   5.5453   2.1483   4.0377   1.8346 1.507600 2.825057 
1 1 1   12   31   30 o   7.8854   1.3886   0.6929   0.2206   0.5506   0.3133   0.8327   0.3106   7.0592   2.0802   8.7117   1.8400 -1.652453 2.777148 
1 1 1   12   31   31 o   15.180   0.7194   2.3519   0.2183   2.4376   0.3107   2.2683   0.3069   15.457   1.0050   14.904   1.0295 0.5536346 1.438726 
1 1 1   12   31   32 o   18.248   0.5809   3.3853   0.2116   3.1552   0.2999   3.6132   0.2985   17.620   0.8511   18.876   0.7907 -1.256374 1.161703 
1 1 1   12   31   33 o   4.3857   1.2910   0.0599   0.1922   0.1864   0.2760  -0.0590   0.2677   4.9038   1.9271   3.8677   1.7185 1.036143 2.582057 
1 1 1   12   31   34 o   5.6496   1.3520   0.3450   0.1818   0.3572   0.2596   0.3332   0.2548   5.7251   1.9208   5.5740   1.9031 0.1510763 2.703941 
1 1 1   12   31   35 o   4.3687   1.2716   0.0976   0.1785   0.1792   0.2715   0.0355   0.2368   4.7861   1.9017   3.9514   1.6885 0.8347080 2.543125 
1 1 1   12   31   36 o   8.0087   1.0201   0.7086   0.1574   0.7126   0.2251   0.7048   0.2201   8.0244   1.4564   7.9930   1.4286 0.3137398E-01 2.040146 
1 1 1   12   31   37 o   4.1211   1.1753   0.1154   0.1507   0.1698   0.2145   0.0623   0.2119   4.3973   1.7050   3.8448   1.6181 0.5524490 2.350579 
1 1 1   12   31   38 o   7.4628   1.0714   0.6201   0.1523   0.5457   0.1959   0.7334   0.2420   6.9291   1.4595   7.9965   1.5688 -1.067412 2.142751 
1 1 1   12   31   39 o   3.7682   1.0896   0.0938   0.1305   0.0891   0.1847   0.0984   0.1845   3.7449   1.5380   3.7914   1.5439 -0.4641438E-01 2.179216 
1 1 1   12   31   40 o   8.5171   0.6962   0.7680   0.1184   0.7717   0.1719   0.7647   0.1634   8.5251   1.0082   8.5091   0.9604 0.1597309E-01 1.392384 
1 1 1   12   31   41 o   7.8570   0.7204   0.6584   0.1130   0.6985   0.1655   0.6233   0.1548   8.0778   1.0242   7.6363   1.0135 0.4415307 1.440852 
1 1 1   12   31   42 o   6.4248   0.8969   0.4818   0.1107   0.4079   0.1704   0.5358   0.1457   5.8162   1.4647   7.0333   1.0356 -1.217089 1.793816 
1 1 1   12   31   43 o   3.3473   0.9388   0.0831   0.0982   0.0020   0.1385   0.1652   0.1393   2.8432   1.2531   3.8514   1.3982 -1.008219 1.877535 
1 1 1   12   31   44 o   5.8615   0.7968   0.3985   0.0911   0.3389   0.1294   0.4571   0.1284   5.3056   1.2406   6.4174   1.0002 -1.111802 1.593549 
1 1 1   12   31   45 f   7.6845   0.6318   0.6683   0.0933   0.8030   0.1264   0.5072   0.1382   8.6787   0.7279   6.6904   1.0328 1.988335 1.263546 
1 1 1   12   31   46 o   4.2481   0.8945   0.2235   0.0820   0.2521   0.1173   0.1962   0.1146   4.5087   1.2553   3.9875   1.2746 0.5211699 1.788946 
1 1 1   12   31   47 o   2.9578   0.8423   0.0744   0.0766   0.0685   0.1091   0.0801   0.1075   2.9211   1.1879   2.9944   1.1943 -0.7330561E-01 1.684507 
1 1 1   12   31   48 o   2.1080   0.6957  -0.0670   0.0722  -0.0724   0.1026  -0.0617   0.1016   2.0910   0.9795   2.1251   0.9883 -0.3402853E-01 1.391466 
1 1 1   12   31   49 o   4.2555   0.7731   0.2154   0.0662   0.2162   0.0915   0.2145   0.0958   4.2759   1.0711   4.2351   1.1152 0.4071665E-01 1.546196 
1 1 1   12   31   50 o   2.9985   0.7187   0.0720   0.0610  -0.0294   0.0844   0.1833   0.0883   2.0688   0.9394   3.9282   1.0880 -1.859396 1.437427 
1 1 1   12   31   51 o   2.4407   0.7144   0.0345   0.0570   0.0402   0.0778   0.0278   0.0838   2.4589   1.0022   2.4225   1.0185 0.3642821E-01 1.428875 
1 1 1   12   31   52 o   2.7086   0.7233   0.0700   0.0537   0.0775   0.0754   0.0623   0.0766   2.7786   1.0263   2.6385   1.0195 0.1401117 1.446656 
1 1 1   12   31   53 o   3.5061   0.5868   0.1408   0.0469   0.2294   0.0642   0.0388   0.0689   4.6534   0.6894   2.3587   0.9498 2.294768 1.173660 
1 1 1   12   31   54 o   2.7279   0.6930   0.0702   0.0509   0.0251   0.0719   0.1154   0.0720   2.2756   0.9494   3.1803   1.0096 -0.9047055 1.385916 
1 1 1   12   31   55 f   3.7789   0.6284   0.1619   0.0467   0.1697   0.0678   0.1549   0.0645   3.8652   0.8941   3.6927   0.8834 0.1724274 1.256876 
1 1 1   12   32    0 o   22.061   1.0150   4.9551   0.6278   4.9551   0.6278   4.9551   0.6278   22.061   1.4354   22.061   1.4354 0.000000 0.000000 
1 1 1   12   32    1 o   14.793   1.4444   2.2382   0.4270   2.2534   0.5940   2.2220   0.6143   14.851   1.9999   14.734   2.0845 0.1172276 2.888714 
1 1 1   12   32    2 o   78.235   0.6107   61.281   0.9447   62.596   1.4561   60.325   1.2415   78.935   0.9223   77.534   0.8006 1.401443 1.221343 
1 1 1   12   32    3 o   24.256   0.9290   5.9410   0.4504   5.7316   0.6371   6.1503   0.6369   23.824   1.3371   24.687   1.2900 -0.8631573 1.857947 
1 1 1   12   32    4 o   26.494   0.8390   7.0748   0.4443   7.4168   0.6316   6.7400   0.6250   27.132   1.1640   25.857   1.2085 1.275078 1.677932 
1 1 1   12   32    5 o   31.416   0.7937   10.018   0.4944   10.734   0.6726   9.1764   0.7290   32.665   1.0296   30.168   1.2082 2.496403 1.587417 
1 1 1   12   32    6 o   16.627   1.2464   2.8134   0.4141   2.7960   0.5736   2.8323   0.5985   16.578   1.7301   16.675   1.7946 -0.9662628E-01 2.492724 
1 1 1   12   32    7 o   27.318   0.7983   7.5215   0.4360   7.6759   0.6138   7.3643   0.6194   27.604   1.1118   27.032   1.1458 0.5722618 1.596537 
1 1 1   12   32    8 o   28.701   0.7539   8.2970   0.4326   8.3879   0.6063   8.2026   0.6175   28.864   1.0502   28.538   1.0819 0.3265476 1.507798 
1 1 1   12   32    9 o   23.542   0.8737   5.5957   0.4114   5.5066   0.5794   5.6863   0.5841   23.352   1.2406   23.732   1.2306 -0.3798599 1.747454 
1 1 1   12   32   10 o   6.6318   1.8790   0.2518   0.3784   0.2535   0.5313   0.2500   0.5389   6.6208   2.6500   6.6428   2.6647 -0.2192926E-01 3.758034 
1 1 1   12   32   11 o   37.610   0.6161   14.217   0.4634   14.072   0.6496   14.368   0.6611   37.415   0.8682   37.805   0.8743 -0.3903542 1.232145 
1 1 1   12   32   12 o   23.234   0.8504   5.4609   0.3939   4.9253   0.5535   6.0106   0.5607   22.068   1.2540   24.401   1.1489 -2.332424 1.700755 
1 1 1   12   32   13 o   9.3549   1.8558   0.9480   0.3625   1.0443   0.5106   0.8501   0.5148   9.7986   2.5725   8.9111   2.6755 0.8875141 3.711617 
1 1 1   12   32   14 o   21.277   0.8729   4.5808   0.3714   4.5149   0.5234   4.6476   0.5272   21.122   1.2390   21.432   1.2300 -0.3100262 1.745870 
1 1 1   12   32   15 f   24.298   0.7707   5.9597   0.3744   5.7100   0.5251   6.2179   0.5339   23.777   1.1041   24.819   1.0757 -1.041294 1.541452 
1 1 1   12   32   16 o   13.878   1.2182   1.9731   0.3375   1.8140   0.4703   2.1421   0.4846   13.292   1.7691   14.464   1.6752 -1.171787 2.436371 
1 1 1   12   32   17 o   6.0322   1.7257   0.1906   0.3238   0.2624   0.4553   0.1172   0.4606   6.2670   2.4711   5.7974   2.4096 0.4695244 3.451412 
1 1 1   12   32   18 o   11.064   1.5714   1.3221   0.3357   1.4942   0.4812   1.1589   0.4686   11.814   2.1129   10.314   2.3267 1.500249 3.142878 
1 1 1   12   32   19 o   8.2010   1.7959   0.7279   0.3407   0.4116   0.5234   0.9607   0.4489   7.0470   2.6808   9.3551   2.3904 -2.308084 3.591734 
1 1 1   12   32   20 o   12.404   1.4227   1.6506   0.3385   1.4708   0.5078   1.7944   0.4541   11.629   2.2643   13.178   1.7231 -1.549805 2.845318 
1 1 1   12   32   21 o   25.009   0.9821   6.3862   0.4831   6.4905   0.7570   6.3145   0.6276   25.130   1.5061   24.888   1.2608 0.2422543 1.964157 
1 1 1   12   32   22 o   7.3023   2.0585   0.3789   0.4434   0.2832   0.5677   0.5287   0.7099   6.7042   2.7159   7.9005   3.0940 -1.196305 4.116917 
1 1 1   12   32   23 o   24.543   0.8785   6.1509   0.4310   6.4424   0.6159   5.8712   0.6033   25.120   1.2259   23.967   1.2586 1.152794 1.757026 
1 1 1   12   32   24 o   19.562   1.0426   3.8707   0.3940   3.6570   0.4912   4.2562   0.6597   18.888   1.3003   20.236   1.6300 -1.347767 2.085109 
1 1 1   12   32   25 o   6.3439   1.6188   0.3846   0.2655   0.4638   0.3712   0.3017   0.3797   6.7024   2.2970   5.9855   2.2816 0.7168894 3.237571 
1 1 1   12   32   26 o   16.426   0.7865   2.7473   0.2578   2.6125   0.3508   2.9056   0.3802   15.995   1.0966   16.858   1.1276 -0.8634710 1.572901 
1 1 1   12   32   27 o   22.227   0.5773   5.0034   0.2564   5.0061   0.3552   5.0006   0.3706   22.240   0.7985   22.215   0.8340 0.2427101E-01 1.154658 
1 1 1   12   32   28 o   13.972   0.8006   2.0025   0.2236   2.0808   0.3201   1.9278   0.3125   14.241   1.1240   13.702   1.1403 0.5387554 1.601133 
1 1 1   12   32   29 o   4.5300   1.3307   0.0817   0.2004   0.0061   0.2848   0.1558   0.2819   4.2363   1.8320   4.8238   1.9304 -0.5875635 2.661322 
1 1 1   12   32   30 o   22.910   0.4723   5.3137   0.2163   5.4174   0.3037   5.2069   0.3082   23.142   0.6561   22.679   0.6795 0.4633579 0.9445229 
1 1 1   12   32   31 o   5.9788   1.3126   0.3920   0.1793   0.5311   0.2563   0.2587   0.2509   6.8220   1.8372   5.1355   1.8752 1.686551 2.625251 
1 1 1   12   32   32 o   11.203   0.8019   1.3046   0.1792   1.3678   0.2656   1.2519   0.2428   11.440   1.1606   10.966   1.1069 0.4738770 1.603825 
1 1 1   12   32   33 o   4.4403   1.2596   0.1442   0.1702   0.1434   0.2467   0.1449   0.2351   4.4668   1.7982   4.4138   1.7643 0.5305672E-01 2.519234 
1 1 1   12   32   34 o   5.4376   1.3662   0.3310   0.1897   0.1987   0.3242   0.3999   0.2339   5.0133   2.0447   5.8620   1.8124 -0.8486271 2.732300 
1 1 1   12   32   35 o   8.7596   0.8988   0.8270   0.1572   0.8004   0.2261   0.8518   0.2187   8.6019   1.3143   8.9174   1.2263 -0.3155365 1.797558 
1 1 1   12   32   36 o   9.7543   0.7595   1.0100   0.1480   1.0546   0.2084   0.9647   0.2102   9.9871   1.0436   9.5214   1.1038 0.4656534 1.519058 
1 1 1   12   32   37 o   7.5598   1.1816   0.6733   0.1654   0.6716   0.1986   0.6772   0.2990   7.8368   1.2672   7.2828   1.9947 0.5540380 2.363165 
1 1 1   12   32   38 o   8.2886   0.7795   0.7441   0.1283   0.6701   0.1849   0.8128   0.1782   7.8466   1.1782   8.7306   1.0208 -0.8839583 1.558927 
1 1 1   12   32   39 o   4.0205   1.0374   0.1419   0.1198  -0.0044   0.1692   0.2890   0.1697   3.1276   1.3809   4.9133   1.5485 -1.785767 2.074791 
1 1 1   12   32   40 o   4.2690   0.9947   0.1990   0.1072   0.3254   0.1528   0.0764   0.1505   5.1852   1.4286   3.3528   1.3843 1.832442 1.989303 
1 1 1   12   32   41 o   9.5272   0.5299   0.9530   0.1007   0.8702   0.1375   1.0488   0.1479   9.0775   0.7574   9.9768   0.7412 -0.8992329 1.059760 
1 1 1   12   32   42 o   6.1959   0.8525   0.4719   0.1015   0.3189   0.1494   0.6032   0.1384   4.9883   1.4258   7.4035   0.9348 -2.415164 1.704921 
1 1 1   12   32   43 o   3.6281   0.9228   0.1430   0.0914   0.0528   0.1286   0.2351   0.1299   2.9550   1.2530   4.3013   1.3551 -1.346277 1.845628 
1 1 1   12   32   44 o   5.7057   0.7774   0.3821   0.0855   0.3936   0.1220   0.3709   0.1199   5.7976   1.0918   5.6137   1.1070 0.1838784 1.554881 
1 1 1   12   32   45 o   7.6485   0.5408   0.6206   0.0822   0.5332   0.1103   0.7294   0.1232   7.0377   0.7836   8.2592   0.7456 -1.221414 1.081661 
1 1 1   12   32   46 o   4.8510   0.7779   0.2787   0.0738   0.2936   0.1054   0.2644   0.1034   4.9903   1.0862   4.7118   1.1137 0.2785168 1.555719 
1 1 1   12   32   47 o   3.1113   0.7865   0.0869   0.0697   0.1796   0.0986  -0.0056   0.0985   3.8582   1.1735   2.3643   1.0475 1.493893 1.573013 
1 1 1   12   32   48 f   5.1467   0.6146   0.2932   0.0618   0.3118   0.0873   0.2745   0.0875   5.3672   0.8130   4.9261   0.9218 0.4411502 1.229137 
1 1 1   12   32   49 o   2.2949   0.6866   0.0180   0.0549  -0.0032   0.0773   0.0395   0.0779   2.1359   0.9390   2.4540   1.0019 -0.3181086 1.373153 
1 1 1   12   32   50 o   2.6704   0.6996   0.0696   0.0498   0.0785   0.0706   0.0608   0.0704   2.7624   0.9964   2.5784   0.9823 0.1840110 1.399174 
1 1 1   12   32   51 o   2.6711   0.6915   0.0712   0.0483   0.0732   0.0680   0.0691   0.0685   2.6916   0.9771   2.6505   0.9788 0.4108238E-01 1.383065 
1 1 1   12   32   52 o   2.3391   0.6283   0.0241   0.0466  -0.0452   0.0647   0.0985   0.0671   1.7041   0.7910   2.9741   0.9763 -1.270002 1.256502 
1 1 1   12   32   53 o   1.9022   0.5974  -0.0120   0.0455  -0.0027   0.0631  -0.0222   0.0658   1.9490   0.8526   1.8554   0.8372 0.9356046E-01 1.194864 
1 1 1   12   32   54 o   2.0359   0.5928   0.0207   0.0391   0.0290   0.0549   0.0121   0.0557   2.1108   0.8489   1.9610   0.8275 0.1497651 1.185511 
1 1 1   12   33    0 o   16.082   1.1629   2.6934   0.5190   2.6934   0.5190   2.6934   0.5190   16.082   1.6445   16.082   1.6445 0.000000 0.000000 
1 1 1   12   33    1 o   36.729   0.6005   13.564   0.4410   13.311   0.6185   13.825   0.6291   36.381   0.8500   37.077   0.8483 -0.6962013 1.200928 
1 1 1   12   33    2 o   21.987   0.8623   4.8944   0.3788   4.6300   0.5354   5.1593   0.5359   21.385   1.2519   22.588   1.1862 -1.203566 1.724616 
1 1 1   12   33    3 o   12.946   1.4829   1.7936   0.3649   1.3388   0.5199   2.2352   0.5123   11.117   2.4063   14.774   1.7338 -3.657152 2.965861 
1 1 1   12   33    4 o   10.506   1.7019   1.1977   0.3510   1.3839   0.5014   1.0186   0.4917   11.343   2.2903   9.6688   2.5181 1.673769 3.403855 
1 1 1   12   33    5 o   31.089   0.6538   9.7288   0.4064   10.065   0.5809   9.4067   0.5688   31.616   0.9187   30.562   0.9305 1.053961 1.307597 
1 1 1   12   33    6 o   20.308   0.9954   4.1867   0.3975   4.1631   0.5167   4.2208   0.6224   20.267   1.2746   20.348   1.5294 -0.8057213E-01 1.990893 
1 1 1   12   33    7 o   20.804   0.8712   4.3867   0.3613   4.8394   0.5157   3.9500   0.5064   21.870   1.1789   19.738   1.2829 2.132938 1.742327 
1 1 1   12   33    8 o   17.374   1.0003   3.0710   0.3475   3.1129   0.4905   3.0289   0.4925   17.495   1.4019   17.252   1.4273 0.2428780 2.000640 
1 1 1   12   33    9 f   25.771   0.7197   6.6945   0.3702   6.1386   0.5147   7.2906   0.5330   24.657   1.0437   26.884   0.9912 -2.226866 1.439359 
1 1 1   12   33   10 f   37.137   0.5472   13.867   0.4064   13.789   0.5747   13.946   0.5749   37.031   0.7759   37.243   0.7718 -0.2116470 1.094437 
1 1 1   12   33   11 o   6.8344   1.6631   0.3304   0.3169  -0.1312   0.4403   0.8267   0.4565   4.9537   2.2022   8.7151   2.4926 -3.761392 3.326110 
1 1 1   12   33   12 o   10.063   1.6003   1.0996   0.3157   0.8990   0.4379   1.3167   0.4557   9.0639   2.3838   11.062   2.1357 -1.998426 3.200618 
1 1 1   12   33   13 f   5.6786   1.6380   0.0829   0.3098  -0.1990   0.4343   0.3751   0.4422   4.7351   2.1426   6.6221   2.4781 -1.886948 3.275922 
1 1 1   12   33   14 o   31.516   0.5976   10.001   0.3759   10.157   0.5521   9.8668   0.5132   31.737   0.8697   31.295   0.8199 0.4425755 1.195269 
1 1 1   12   33   15 o   17.202   0.9194   3.0281   0.3152   2.8204   0.4533   3.2227   0.4387   16.612   1.3643   17.792   1.2328 -1.180578 1.838774 
1 1 1   12   33   16 o   24.093   0.6883   5.8632   0.3310   6.0350   0.4863   5.7150   0.4518   24.414   0.9959   23.771   0.9503 0.6430779 1.376608 
1 1 1   12   33   17 o   6.6105   1.6998   0.2184   0.3302   0.8150   0.5031  -0.2333   0.4378   8.5747   2.6595   4.6463   2.1178 3.928405 3.399648 
1 1 1   12   33   18 o   14.883   1.1320   2.3041   0.3353   2.1291   0.4852   2.4640   0.4637   14.308   1.6957   15.457   1.5000 -1.149019 2.263937 
1 1 1   12   33   19 o   20.724   0.8742   4.3783   0.3614   4.5521   0.5344   4.2320   0.4905   21.091   1.2669   20.358   1.2048 0.7328625 1.748340 
1 1 1   12   33   20 o   9.0279   1.7142   0.9142   0.3161   1.0236   0.4645   0.8200   0.4314   9.5150   2.4318   8.5408   2.4168 0.9742098 3.428450 
1 1 1   12   33   21 o   7.7908   1.5746   0.6756   0.2579   0.7244   0.3657   0.6272   0.3639   8.0532   2.2061   7.5284   2.2474 0.5248361 3.149230 
1 1 1   12   33   22 o   16.992   0.7782   2.9450   0.2638   2.8846   0.3593   3.0156   0.3886   16.813   1.0686   17.170   1.1315 -0.3569756 1.556320 
1 1 1   12   33   23 o   5.2636   1.4788   0.1787   0.2357   0.2881   0.3389   0.0762   0.3281   5.7276   2.1635   4.7997   2.0165 0.9279737 2.957527 
1 1 1   12   33   24 o   16.201   0.7428   2.6928   0.2397   2.4623   0.3425   2.9141   0.3357   15.500   1.1048   16.902   0.9930 -1.401665 1.485518 
1 1 1   12   33   25 o   10.210   1.3897   1.1488   0.2762   0.8592   0.3797   1.4742   0.4025   8.6566   2.1903   11.764   1.7109 -3.107037 2.779310 
1 1 1   12   33   26 o   12.813   1.0475   1.7369   0.2636   1.3496   0.3651   2.1587   0.3810   11.249   1.6227   14.377   1.3249 -3.128023 2.094906 
1 1 1   12   33   27 o   6.6732   1.5862   0.5041   0.2519   0.5723   0.3502   0.4311   0.3626   7.0230   2.2262   6.3234   2.2600 0.6996298 3.172302 
1 1 1   12   33   28 o   11.961   1.0746   1.5515   0.2536   1.7291   0.3478   1.3495   0.3707   12.782   1.3604   11.140   1.6639 1.641258 2.149270 
1 1 1   12   33   29 o   4.6984   1.4195   0.0791   0.2298   0.0558   0.2903   0.1181   0.3759   4.3675   1.8682   5.0293   2.1377 -0.6618185 2.838941 
1 1 1   12   33   30 o   4.9780   1.3781   0.2129   0.1979   0.1682   0.2606   0.2737   0.3040   4.6472   1.8577   5.3088   2.0362 -0.6616063 2.756258 
1 1 1   12   33   31 o   19.333   0.5152   3.8216   0.1990   3.8081   0.2757   3.8363   0.2876   19.306   0.7141   19.360   0.7428 -0.5446434E-01 1.030392 
1 1 1   12   33   32 o   3.4959   1.1256  -0.0991   0.1734  -0.1644   0.2352  -0.0215   0.2565   3.1972   1.4934   3.7946   1.6846 -0.5973485 2.251261 
1 1 1   12   33   33 o   9.1765   0.9544   0.9155   0.1693   0.9480   0.2781   0.8964   0.2134   9.2041   1.5109   9.1489   1.1665 0.5522060E-01 1.908788 
1 1 1   12   33   34 f   10.264   0.7005   1.1123   0.1428   0.9479   0.1982   1.2897   0.2058   9.4428   1.0494   11.086   0.9282 -1.643364 1.400997 
1 1 1   12   33   35 o   11.572   0.5814   1.3941   0.1345   1.3238   0.1871   1.4692   0.1934   11.266   0.8303   11.878   0.8140 -0.6122980 1.162786 
1 1 1   12   33   36 o   4.1164   1.1958   0.1310   0.1469   0.1134   0.1751   0.1729   0.2700   3.7610   1.5147   4.4718   1.8508 -0.7107949 2.391591 
1 1 1   12   33   37 o   5.3419   1.0551   0.3465   0.1172   0.3672   0.1659   0.3260   0.1656   5.5074   1.4760   5.1764   1.5081 0.3309598 2.110202 
1 1 1   12   33   38 o   4.2415   1.0264   0.2021   0.1107   0.1029   0.1538   0.3086   0.1594   3.4981   1.4152   4.9849   1.4871 -1.486819 2.052875 
1 1 1   12   33   39 o   4.8056   0.9333   0.2809   0.0952   0.2000   0.1315   0.3700   0.1380   4.0683   1.3671   5.5430   1.2709 -1.474744 1.866612 
1 1 1   12   33   40 o   8.0342   0.5541   0.6924   0.0889   0.6367   0.1225   0.7543   0.1291   7.6844   0.7968   8.3840   0.7701 -0.6995893 1.108150 
1 1 1   12   33   41 o   4.2819   0.8977   0.2278   0.0827   0.2539   0.1172   0.2021   0.1167   4.5262   1.2532   4.0375   1.2858 0.4887414 1.795490 
1 1 1   12   33   42 o   3.0240   0.8495   0.0820   0.0773   0.0610   0.1092   0.1031   0.1094   2.8714   1.1815   3.1766   1.2208 -0.3051949 1.698952 
1 1 1   12   33   43 o   4.0703   0.8591   0.2026   0.0750   0.2032   0.1120   0.2021   0.1011   4.0591   1.2538   4.0816   1.1748 -0.2246523E-01 1.718147 
1 1 1   12   33   44 o   6.4627   0.5104   0.4448   0.0659   0.4773   0.0940   0.4134   0.0923   6.7063   0.7007   6.2191   0.7424 0.4871998 1.020856 
1 1 1   12   33   45 o   11.298   0.3100   1.2985   0.0696   1.3859   0.1054   1.2308   0.0928   11.624   0.4534   10.972   0.4228 0.6516905 0.6199159 
1 1 1   12   33   46 o   4.0525   0.7248   0.1916   0.0587   0.1819   0.0800   0.2029   0.0864   3.9486   1.0092   4.1564   1.0406 -0.2078869 1.449596 
1 1 1   12   33   47 o   5.8382   0.4456   0.3579   0.0520   0.3708   0.0733   0.3449   0.0737   5.9497   0.6164   5.7267   0.6436 0.2229681 0.8911403 
1 1 1   12   33   48 o   3.3517   0.7080   0.1276   0.0531   0.0834   0.0745   0.1735   0.0758   2.8345   1.0231   3.8689   0.9790 -1.034347 1.416001 
1 1 1   12   33   49 o   2.6089   0.6699   0.0527   0.0502  -0.0102   0.0701   0.1190   0.0719   1.9951   0.8838   3.2226   1.0068 -1.227571 1.339744 
1 1 1   12   33   50 f   1.8056   0.5867  -0.0375   0.0485  -0.0258   0.0659  -0.0512   0.0715   1.8344   0.8321   1.7768   0.8274 0.5764723E-01 1.173455 
1 1 1   12   33   51 o   1.8737   0.5876  -0.0114   0.0439  -0.0015   0.0616  -0.0215   0.0627   1.9351   0.8443   1.8123   0.8174 0.1227704 1.175194 
1 1 1   12   33   52 o   2.6258   0.6023   0.0742   0.0363   0.0646   0.0503   0.0846   0.0523   2.4862   0.8459   2.7655   0.8576 -0.2793100 1.204588 
1 1 1   12   34    0 o   16.605   1.0112   2.8493   0.4682   2.8493   0.4682   2.8493   0.4682   16.605   1.4301   16.605   1.4301 0.000000 0.000000 
1 1 1   12   34    1 o   18.546   0.9119   3.5051   0.3382   3.4236   0.4781   3.5866   0.4783   18.326   1.3045   18.766   1.2745 -0.4392548 1.823730 
1 1 1   12   34    2 o   15.526   1.0613   2.4751   0.3292   2.5767   0.4629   2.3711   0.4683   15.860   1.4594   15.193   1.5412 0.6667585 2.122563 
1 1 1   12   34    3 o   11.153   1.6459   1.3845   0.3539   1.1572   0.5578   1.5377   0.4579   10.152   2.6996   12.153   1.8838 -2.000844 3.291855 
1 1 1   12   34    4 f   30.046   0.6259   9.1107   0.3761   9.0203   0.5309   9.2018   0.5329   29.895   0.8879   30.196   0.8824 -0.3009987 1.251747 
1 1 1   12   34    5 o   18.601   0.9022   3.5293   0.3354   3.4719   0.4804   3.5839   0.4685   18.446   1.3022   18.757   1.2490 -0.3102760 1.804369 
1 1 1   12   34    6 o   19.912   0.8398   4.0335   0.3344   4.0441   0.4756   4.0232   0.4704   19.937   1.1928   19.888   1.1827 0.4875946E-01 1.679688 
1 1 1   12   34    7 o   7.4205   1.7272   0.5369   0.3364   0.9186   0.4466   0.0364   0.5113   9.0913   2.4148   5.7497   2.4700 3.341558 3.454312 
1 1 1   12   34    8 o   31.294   0.5900   9.8681   0.3690   10.253   0.5338   9.5161   0.5106   31.876   0.8373   30.711   0.8314 1.164261 1.179921 
1 1 1   12   34    9 o   39.216   0.5494   15.519   0.4301   15.184   0.6236   15.822   0.5939   38.802   0.8035   39.630   0.7493 -0.8282890 1.098702 
1 1 1   12   34   10 o   9.9740   1.6166   1.1144   0.3169   0.9278   0.4617   1.2808   0.4359   9.1009   2.4725   10.847   2.0834 -1.746312 3.233246 
1 1 1   12   34   11 o   11.097   1.4375   1.3181   0.3119   1.4527   0.4515   1.1952   0.4313   11.754   1.9205   10.440   2.1394 1.314585 2.874979 
1 1 1   12   34   12 o   11.112   1.3814   1.3198   0.3003   1.2351   0.4223   1.4063   0.4271   10.643   2.0571   11.580   1.8442 -0.9369602 2.762775 
1 1 1   12   34   13 o   22.196   0.8050   5.0218   0.3571   5.2548   0.5073   4.7929   0.5028   22.714   1.1167   21.678   1.1598 1.036621 1.610046 
1 1 1   12   34   14 o   19.415   0.8448   3.8540   0.3278   3.8152   0.4718   3.8902   0.4557   19.311   1.2217   19.519   1.1672 -0.2081146 1.689655 
1 1 1   12   34   15 o   21.970   0.7417   4.9154   0.3257   4.8051   0.4646   5.0221   0.4569   21.719   1.0695   22.220   1.0281 -0.5003452 1.483483 
1 1 1   12   34   16 o   8.4722   1.5667   0.8037   0.2684   0.7480   0.3689   0.8663   0.3912   8.1675   2.2065   8.7770   2.2248 -0.6095285 3.133396 
1 1 1   12   34   17 o   9.3360   1.3344   0.9542   0.2440   1.0849   0.3367   0.8097   0.3540   10.165   1.6562   8.5065   2.0926 1.658898 2.668723 
1 1 1   12   34   18 o   5.8256   1.5287   0.3122   0.2370   0.3188   0.3327   0.3054   0.3376   5.8479   2.1571   5.8033   2.1666 0.4460716E-01 3.057352 
1 1 1   12   34   19 o   8.5824   1.3875   0.8239   0.2332   0.7570   0.3367   0.8856   0.3232   8.2057   2.0543   8.9591   1.8655 -0.7534008 2.774943 
1 1 1   12   34   20 o   5.4557   1.4345   0.2521   0.2157   0.3974   0.3074   0.1111   0.3028   6.1456   2.0901   4.7658   1.9654 1.379827 2.868995 
1 1 1   12   34   21 o   5.4796   1.4372   0.2751   0.2119   0.3541   0.3006   0.1971   0.2986   5.8694   2.0615   5.0898   2.0031 0.7795439 2.874429 
1 1 1   12   34   22 o   5.2426   1.3867   0.2059   0.2089   0.0067   0.2874   0.4290   0.3041   4.2336   1.8356   6.2515   2.0790 -2.017960 2.773363 
1 1 1   12   34   23 o   5.5529   1.3272   0.2731   0.1991   0.5610   0.2835  -0.0074   0.2798   6.9920   1.9531   4.1138   1.7975 2.878130 2.654385 
1 1 1   12   34   24 o   14.754   0.6584   2.2359   0.1943   2.2047   0.2734   2.2676   0.2761   14.649   0.9332   14.858   0.9292 -0.2092819 1.316885 
1 1 1   12   34   25 o   6.0659   1.3376   0.4164   0.1842   0.5227   0.2582   0.3063   0.2628   6.7277   1.8583   5.4041   1.9245 1.323609 2.675269 
1 1 1   12   34   26 o   6.0457   1.2924   0.4118   0.1759   0.2697   0.2451   0.5627   0.2525   5.1233   1.8551   6.9681   1.7998 -1.844798 2.584727 
1 1 1   12   34   27 o   8.8607   0.9369   0.8408   0.1659   0.8867   0.2370   0.7967   0.2323   9.1084   1.3012   8.6131   1.3483 0.4952869 1.873741 
1 1 1   12   34   28 o   3.7788   1.1423   0.0314   0.1555   0.1024   0.2194  -0.0403   0.2206   4.0729   1.6750   3.4848   1.5538 0.5880265 2.284680 
1 1 1   12   34   29 o   15.679   0.4892   2.5156   0.1534   2.5065   0.2145   2.5252   0.2194   15.653   0.6851   15.704   0.6986 -0.5112267E-01 0.9784641 
1 1 1   12   34   30 o   11.761   0.7189   1.4624   0.1687   1.5129   0.2333   1.4072   0.2441   12.001   0.9720   11.522   1.0594 0.4786806 1.437750 
1 1 1   12   34   31 o   10.503   0.7472   1.1739   0.1567   1.0823   0.2187   1.2704   0.2245   10.064   1.0865   10.942   1.0261 -0.8775282 1.494410 
1 1 1   12   34   32 o   4.7078   1.2117   0.2466   0.1483   0.2192   0.2080   0.2749   0.2115   4.5356   1.6992   4.8801   1.7277 -0.3444462 2.423318 
1 1 1   12   34   33 o   6.2245   1.1442   0.4701   0.1435   0.4381   0.1949   0.5079   0.2121   6.0056   1.5953   6.4433   1.6407 -0.4377246 2.288431 
1 1 1   12   34   34 o   4.0759   1.0946   0.1718   0.1228   0.1531   0.1662   0.1944   0.1824   3.9172   1.5047   4.2347   1.5902 -0.3174076 2.189260 
1 1 1   12   34   35 o   3.5443   1.0456   0.0860   0.1261   0.1447   0.1563  -0.0234   0.2132   3.7769   1.4574   3.3117   1.4998 0.4651945 2.091264 
1 1 1   12   34   36 o   10.249   0.5098   1.1018   0.1042   1.0494   0.1414   1.1641   0.1542   9.9922   0.7077   10.505   0.7340 -0.5127926 1.019569 
1 1 1   12   34   37 o   3.7869   0.9547   0.1535   0.0992   0.0440   0.1386   0.2685   0.1420   2.9932   1.2859   4.5806   1.4114 -1.587409 1.909375 
1 1 1   12   34   38 o   7.6568   0.5677   0.6304   0.0855   0.4953   0.1169   0.7863   0.1255   6.7279   0.8687   8.5858   0.7310 -1.857927 1.135337 
1 1 1   12   34   39 o   3.0457   0.8557   0.0726   0.0813   0.0085   0.1132   0.1407   0.1167   2.5875   1.1369   3.5039   1.2791 -0.9164033 1.711329 
1 1 1   12   34   40 o   6.4134   0.5803   0.4471   0.0739   0.3873   0.1041   0.5078   0.1048   5.9454   0.8757   6.8813   0.7615 -0.9358449 1.160532 
1 1 1   12   34   41 o   5.1442   0.6928   0.3019   0.0695   0.2553   0.0986   0.3477   0.0979   4.6508   1.0800   5.6376   0.8680 -0.9867859 1.385562 
1 1 1   12   34   42 o   7.8580   0.4027   0.6453   0.0627   0.5464   0.0883   0.7457   0.0890   7.2252   0.6114   8.4909   0.5243 -1.265729 0.8054127 
1 1 1   12   34   43 o   6.4074   0.5111   0.4523   0.0625   0.3204   0.0913   0.5689   0.0858   5.4261   0.8411   7.3888   0.5808 -1.962717 1.022124 
1 1 1   12   34   44 o   5.8147   0.5217   0.3616   0.0606   0.3414   0.0863   0.3811   0.0850   5.6410   0.7650   5.9885   0.7095 -0.3475642 1.043363 
1 1 1   12   34   45 o   5.1417   0.5712   0.2894   0.0570   0.2526   0.0801   0.3271   0.0811   4.7466   0.8769   5.5368   0.7323 -0.7902017 1.142444 
1 1 1   12   34   46 o   2.6569   0.7287   0.0531   0.0586   0.1043   0.0826   0.0014   0.0830   3.0798   1.0809   2.2341   0.9776 0.8457353 1.457396 
1 1 1   12   34   47 o   3.1614   0.6840   0.1108   0.0490   0.0718   0.0677   0.1536   0.0710   2.6748   0.9744   3.6479   0.9603 -0.9730873 1.368036 
1 1 1   12   34   48 o   2.0753   0.6208   0.0005   0.0472   0.0487   0.0666  -0.0484   0.0670   2.4275   0.9481   1.7231   0.8018 0.7043318 1.241695 
1 1 1   12   34   49 o   2.5729   0.6339   0.0687   0.0401   0.0697   0.0561   0.0677   0.0574   2.5821   0.8922   2.5636   0.9008 0.1848531E-01 1.267867 
1 1 1   12   34   50 o   1.8933   0.5710   0.0058   0.0384   0.0198   0.0541  -0.0086   0.0546   2.0105   0.8299   1.7762   0.7843 0.2342817 1.141922 
1 1 1   12   35    0 o   14.206   0.9619   2.1019   0.3800   2.1019   0.3800   2.1019   0.3800   14.206   1.3603   14.206   1.3603 0.000000 0.000000 
1 1 1   12   35    1 f   12.226   1.0700   1.5498   0.2614   1.4921   0.3708   1.6069   0.3687   11.990   1.5463   12.462   1.4793 -0.4719667 2.139926 
1 1 1   12   35    2 o   20.057   0.6864   4.0714   0.2749   3.8490   0.3768   4.3244   0.4020   19.474   0.9675   20.639   0.9738 -1.165819 1.372712 
1 1 1   12   35    3 o   21.014   0.6569   4.4876   0.2753   4.8430   0.3874   4.1254   0.3912   21.869   0.8858   20.159   0.9702 1.710037 1.313767 
1 1 1   12   35    4 o   6.1389   1.6749   0.2913   0.2859   0.4210   0.4576   0.2084   0.3661   6.7373   2.5210   5.5406   2.2059 1.196662 3.349839 
1 1 1   12   35    5 o   11.382   1.2128   1.3596   0.2752   1.3449   0.4043   1.3724   0.3756   11.301   1.7888   11.462   1.6382 -0.1617584 2.425556 
1 1 1   12   35    6 o   9.0601   1.4569   0.9173   0.2676   0.6225   0.3880   1.1846   0.3694   7.5049   2.3371   10.615   1.7401 -3.110435 2.913794 
1 1 1   12   35    7 o   11.703   1.1445   1.4310   0.2677   1.4981   0.3828   1.3668   0.3746   11.978   1.5978   11.428   1.6390 0.5494175 2.288980 
1 1 1   12   35    8 f   8.1189   1.6993   0.7498   0.2978   0.6387   0.4415   0.8424   0.4033   7.6125   2.5051   8.6253   2.2966 -1.012751 3.398512 
1 1 1   12   35    9 o   12.479   1.1042   1.6243   0.2754   1.7058   0.3971   1.5488   0.3822   12.782   1.5534   12.175   1.5696 0.6078548 2.208304 
1 1 1   12   35   10 o   19.896   0.7046   4.0314   0.2802   4.0523   0.4045   4.0120   0.3883   19.939   1.0145   19.853   0.9780 0.8615303E-01 1.409148 
1 1 1   12   35   11 o   9.3728   1.4127   0.9784   0.2636   0.6565   0.3725   1.3011   0.3730   7.6370   2.2727   11.109   1.6788 -3.471591 2.825494 
1 1 1   12   35   12 o   8.1654   1.3842   0.7486   0.2266   0.5571   0.3223   0.9360   0.3187   7.0766   2.1153   9.2542   1.7859 -2.177621 2.768380 
1 1 1   12   35   13 o   8.0319   1.3707   0.7202   0.2180   0.7082   0.3054   0.7328   0.3112   7.9641   1.9339   8.0997   1.9430 -0.1356378 2.741373 
1 1 1   12   35   14 o   14.763   0.7450   2.2297   0.2195   2.4328   0.3158   2.0397   0.3054   15.423   1.0237   14.103   1.0826 1.319415 1.489927 
1 1 1   12   35   15 o   14.059   0.7718   2.0345   0.2165   1.8830   0.3069   2.1845   0.3054   13.522   1.1350   14.596   1.0462 -1.073948 1.543589 
1 1 1   12   35   16 f   21.856   0.5065   4.8327   0.2213   4.6754   0.3066   5.0036   0.3197   21.486   0.7134   22.225   0.7193 -0.7390385 1.013065 
1 1 1   12   35   17 o   4.0443   1.2506  -0.0234   0.1940   0.0521   0.2717  -0.1020   0.2773   4.2923   1.8206   3.7963   1.7152 0.4959328 2.501291 
1 1 1   12   35   18 o   8.5574   1.1997   0.8292   0.1993   0.5913   0.2890   1.0451   0.2753   7.1672   1.9602   9.9475   1.3838 -2.780256 2.399483 
1 1 1   12   35   19 o   4.8497   1.3287   0.1958   0.1846   0.2462   0.2638   0.1473   0.2585   5.1070   1.9134   4.5924   1.8441 0.5145297 2.657403 
1 1 1   12   35   20 o   6.1914   1.3349   0.4379   0.1803   0.4399   0.2547   0.4359   0.2553   6.2045   1.8857   6.1783   1.8900 0.2621651E-01 2.669854 
1 1 1   12   35   21 o   6.4472   1.2814   0.4787   0.1727   0.5291   0.2452   0.4291   0.2432   6.7773   1.7842   6.1171   1.8397 0.6602249 2.562764 
1 1 1   12   35   22 o   9.9506   0.8736   1.0483   0.1733   1.0547   0.2364   1.0408   0.2548   10.007   1.1811   9.8939   1.2875 0.1133871 1.747185 
1 1 1   12   35   23 o   15.129   0.5594   2.3475   0.1692   2.3082   0.2366   2.3888   0.2422   15.000   0.7885   15.258   0.7938 -0.2572231 1.118838 
1 1 1   12   35   24 o   10.652   0.7360   1.1911   0.1567   1.2312   0.2197   1.1496   0.2234   10.848   1.0126   10.457   1.0684 0.3917732 1.471992 
1 1 1   12   35   25 o   6.3194   1.1405   0.4671   0.1453   0.5155   0.2027   0.4159   0.2083   6.6900   1.5449   5.9487   1.6781 0.7412829 2.280915 
1 1 1   12   35   26 o   4.8746   1.1653   0.2631   0.1382   0.1833   0.1958   0.3425   0.1952   4.3430   1.6432   5.4061   1.6527 -1.063037 2.330559 
1 1 1   12   35   27 o   8.2010   0.8529   0.7363   0.1351   0.6140   0.1890   0.8644   0.1933   7.3932   1.3262   9.0089   1.0730 -1.615662 1.705871 
1 1 1   12   35   28 o   8.3771   0.7674   0.7526   0.1284   0.7828   0.1799   0.7213   0.1833   8.5660   1.0503   8.1882   1.1193 0.3778229 1.534899 
1 1 1   12   35   29 o   8.3897   0.7271   0.7522   0.1220   0.7667   0.1721   0.7376   0.1729   8.4777   1.0149   8.3017   1.0414 0.1760311 1.454156 
1 1 1   12   35   30 o   3.8356   1.0520   0.1320   0.1179   0.1894   0.1646   0.0717   0.1688   4.1831   1.5199   3.4882   1.4548 0.6949012 2.103934 
1 1 1   12   35   31 o   3.8873   1.0697   0.1413   0.1185   0.1938   0.1837   0.1041   0.1550   4.2212   1.5935   3.5535   1.4274 0.6677418 2.139346 
1 1 1   12   35   32 o   5.4676   0.9446   0.3565   0.1026   0.3111   0.1409   0.4078   0.1498   5.0743   1.3605   5.8609   1.3108 -0.7865963 1.889195 
1 1 1   12   35   33 o   3.1181   0.9247   0.0609   0.0972   0.0692   0.1328   0.0513   0.1427   3.1361   1.2980   3.1002   1.3174 0.3590608E-01 1.849451 
1 1 1   12   35   34 o   3.0524   0.9575   0.0066   0.1108  -0.0358   0.1366   0.0883   0.1894   2.6044   1.1860   3.5004   1.5035 -0.8960447 1.914957 
1 1 1   12   35   35 o   4.8432   0.9739   0.2930   0.1010   0.2103   0.1346   0.3995   0.1527   4.0823   1.3831   5.6042   1.3716 -1.521852 1.947874 
1 1 1   12   35   36 o   7.5756   0.6127   0.6263   0.0927   0.5938   0.1278   0.6624   0.1347   7.3677   0.8674   7.7834   0.8656 -0.4156933 1.225385 
1 1 1   12   35   37 o   4.5556   0.9332   0.2589   0.0907   0.2090   0.1234   0.3174   0.1337   4.0878   1.3242   5.0234   1.3154 -0.9355135 1.866453 
1 1 1   12   35   38 o   6.8181   0.6091   0.5079   0.0831   0.5097   0.1170   0.5061   0.1179   6.8338   0.8564   6.8024   0.8664 0.3142691E-01 1.218172 
1 1 1   12   35   39 o   5.4037   0.7233   0.3371   0.0753   0.3357   0.1074   0.3384   0.1056   5.3849   1.0343   5.4226   1.0113 -0.3772593E-01 1.446539 
1 1 1   12   35   40 o   2.7306   0.8164   0.0397   0.0764   0.0479   0.1149   0.0332   0.1023   2.8283   1.1911   2.6330   1.1169 0.1952608 1.632881 
1 1 1   12   35   41 o   2.2705   0.7321  -0.0358   0.0737  -0.0534   0.1099  -0.0215   0.0992   2.2545   1.0406   2.2866   1.0300 -0.3204823E-01 1.464147 
1 1 1   12   35   42 o   2.7036   0.7664   0.0575   0.0636   0.0385   0.0926   0.0745   0.0875   2.5835   1.0775   2.8238   1.0902 -0.2402992 1.532818 
1 1 1   12   35   43 o   2.4686   0.7183   0.0355   0.0577   0.0126   0.0811   0.0589   0.0820   2.2854   0.9829   2.6517   1.0477 -0.3663063 1.436606 
1 1 1   12   35   44 o   3.0967   0.7388   0.1065   0.0543   0.1207   0.0796   0.0942   0.0743   3.2474   1.0635   2.9460   1.0258 0.3014400 1.477587 
1 1 1   12   35   45 o   1.9791   0.6207  -0.0113   0.0490   0.0008   0.0693  -0.0235   0.0693   2.0589   0.8971   1.8993   0.8580 0.1596396 1.241302 
1 1 1   12   35   46 o   3.2165   0.6392   0.1180   0.0431   0.1328   0.0600   0.1022   0.0619   3.4208   0.8743   3.0123   0.9326 0.4084034 1.278304 
1 1 1   12   35   47 o   2.6129   0.6363   0.0717   0.0406   0.0828   0.0557   0.0592   0.0591   2.7492   0.8899   2.4765   0.9097 0.2726870 1.272574 
1 1 1   12   35   48 o   1.7998   0.5636  -0.0134   0.0407   0.0058   0.0581  -0.0320   0.0572   1.9415   0.8332   1.6580   0.7592 0.2834722 1.127216 
1 1 1   12   36    0 o   22.376   0.6286   5.0750   0.3965   5.0750   0.3965   5.0750   0.3965   22.376   0.8889   22.376   0.8889 0.000000 0.000000 
1 1 1   12   36    1 o   7.2866   1.4788   0.6022   0.2357   0.4036   0.3405   0.7851   0.3267   6.2300   2.1935   8.3432   1.9839 -2.113218 2.957627 
1 1 1   12   36    2 o   4.5235   1.3704   0.0016   0.2278   0.1570   0.3248  -0.1488   0.3196   5.0521   2.0513   3.9949   1.8178 1.057162 2.740836 
1 1 1   12   36    3 o   4.9699   1.4450   0.1322   0.2306   0.1632   0.3397   0.1057   0.3139   5.1489   2.0955   4.7908   1.9902 0.3581085 2.889922 
1 1 1   12   36    4 o   5.4485   1.4998   0.2177   0.2430   0.3823   0.3466   0.0585   0.3408   6.1324   2.2077   4.7647   2.0306 1.367626 2.999552 
1 1 1   12   36    5 o   13.131   1.0085   1.8420   0.2579   1.6236   0.3973   2.0010   0.3390   12.363   1.6068   13.899   1.2194 -1.535867 2.017059 
1 1 1   12   36    6 o   11.160   1.0987   1.3196   0.2424   1.5826   0.3506   1.0789   0.3355   12.273   1.4285   10.046   1.6697 2.227622 2.197374 
1 1 1   12   36    7 o   15.513   0.7116   2.4710   0.2206   2.3643   0.3133   2.5759   0.3106   15.171   1.0325   15.856   0.9795 -0.6852112 1.423157 
1 1 1   12   36    8 o   6.5100   1.3966   0.4758   0.2111   0.6632   0.2867   0.2541   0.3119   7.6479   1.8843   5.3721   2.0619 2.275722 2.793216 
1 1 1   12   36    9 o   18.988   0.5719   3.6712   0.2172   3.6555   0.3090   3.6866   0.3053   18.945   0.8154   19.031   0.8022 -0.8605385E-01 1.143810 
1 1 1   12   36   10 o   5.3518   1.3868   0.2663   0.1994   0.3935   0.2864   0.1466   0.2777   5.9946   2.0177   4.7091   1.9030 1.285456 2.773553 
1 1 1   12   36   11 o   8.8770   1.1545   0.8635   0.2003   0.7956   0.2828   0.9317   0.2837   8.4199   1.7384   9.3340   1.5198 -0.9141550 2.309038 
1 1 1   12   36   12 o   25.696   0.4353   6.6812   0.2237   6.7084   0.3149   6.6534   0.3178   25.751   0.6115   25.641   0.6198 0.1099033 0.8706403 
1 1 1   12   36   13 o   8.2648   1.1713   0.7640   0.1868   0.7718   0.2646   0.7562   0.2637   8.3118   1.6502   8.2178   1.6626 0.9397411E-01 2.342523 
1 1 1   12   36   14 o   8.7315   1.0542   0.8287   0.1804   0.8227   0.2505   0.8352   0.2599   8.7743   1.4274   8.6887   1.5518 0.8552456E-01 2.108409 
1 1 1   12   36   15 o   16.112   0.5753   2.6564   0.1854   2.6293   0.2605   2.6842   0.2639   16.029   0.8126   16.195   0.8146 -0.1656036 1.150623 
1 1 1   12   36   16 o   5.2573   1.3017   0.2944   0.1697   0.2543   0.2375   0.3362   0.2425   5.0088   1.8251   5.5059   1.8565 -0.4970651 2.603415 
1 1 1   12   36   17 o   22.957   0.4108   5.3406   0.1884   5.3401   0.2607   5.3412   0.2727   22.962   0.5676   22.951   0.5940 0.1131630E-01 0.8215695 
1 1 1   12   36   18 o   4.4017   1.2524   0.1454   0.1690   0.1475   0.2428   0.1433   0.2354   4.4303   1.7838   4.3731   1.7583 0.5724525E-01 2.504710 
1 1 1   12   36   19 o   16.518   0.4977   2.7794   0.1641   3.0347   0.2397   2.5542   0.2251   17.234   0.6953   15.802   0.7122 1.431483 0.9953358 
1 1 1   12   36   20 o   7.9044   0.9452   0.6863   0.1461   0.7026   0.2038   0.6691   0.2096   8.0793   1.2614   7.7294   1.4079 0.3499212 1.890305 
1 1 1   12   36   21 o   13.126   0.5919   1.7885   0.1549   1.8474   0.2128   1.7221   0.2258   13.378   0.7954   12.873   0.8769 0.5048742 1.183896 
1 1 1   12   36   22 o   10.150   0.7271   1.0849   0.1467   1.0512   0.1956   1.1282   0.2217   9.9964   0.9784   10.303   1.0758 -0.3069439 1.454177 
1 1 1   12   36   23 o   10.544   0.6423   1.1644   0.1354   1.1367   0.1900   1.1930   0.1931   10.414   0.9122   10.674   0.9044 -0.2591467 1.284577 
1 1 1   12   36   24 o   6.2118   1.0450   0.4549   0.1295   0.5535   0.1822   0.3543   0.1841   6.9716   1.3554   5.4520   1.5909 1.519564 2.089940 
1 1 1   12   36   25 o   7.9554   0.7746   0.6809   0.1231   0.6374   0.1704   0.7282   0.1780   7.6836   1.1091   8.2272   1.0815 -0.5436678 1.549170 
1 1 1   12   36   26 f   3.4979   1.0181   0.0566   0.1204  -0.0472   0.1686   0.1646   0.1721   2.9495   1.3348   4.0463   1.5377 -1.096774 2.036272 
1 1 1   12   36   27 o   2.9958   0.9375  -0.0174   0.1134   0.0439   0.1563  -0.0857   0.1648   3.2352   1.3767   2.7563   1.2729 0.4789217 1.874991 
1 1 1   12   36   28 o   2.7310   0.8822  -0.0585   0.1083  -0.0202   0.1486  -0.1018   0.1581   2.8434   1.2712   2.6185   1.2237 0.2248268 1.764454 
1 1 1   12   36   29 o   5.5687   0.8682   0.3608   0.0997   0.1993   0.1362   0.5470   0.1462   4.0985   1.3914   7.0390   1.0387 -2.940450 1.736383 
1 1 1   12   36   30 o   6.2302   0.8487   0.4632   0.1022   0.3695   0.1499   0.5444   0.1396   5.4488   1.3750   7.0116   0.9954 -1.562772 1.697487 
1 1 1   12   36   31 o   4.5697   0.8925   0.2495   0.0929   0.1136   0.1270   0.4060   0.1363   3.3388   1.3084   5.8006   1.2142 -2.461800 1.785016 
1 1 1   12   36   32 o   3.7191   0.8938   0.1481   0.0879   0.0398   0.1211   0.2686   0.1277   2.8258   1.2074   4.6124   1.3183 -1.786589 1.787682 
1 1 1   12   36   33 o   2.9620   0.8882   0.0543   0.0902   0.0669   0.1147   0.0340   0.1458   2.9491   1.2119   2.9749   1.2987 -0.2575898E-01 1.776339 
1 1 1   12   36   34 o   6.3964   0.6641   0.4677   0.0801   0.5596   0.1098   0.3634   0.1170   7.2250   0.7596   5.5677   1.0895 1.657342 1.328197 
1 1 1   12   36   35 o   4.5045   0.7597   0.2374   0.0730   0.3499   0.1049   0.1315   0.1017   5.6178   0.9340   3.3911   1.1985 2.226626 1.519473 
1 1 1   12   36   36 o   4.7279   0.7471   0.2621   0.0690   0.2807   0.0982   0.2440   0.0969   4.9131   1.0321   4.5427   1.0805 0.3704000 1.494192 
1 1 1   12   36   37 o   2.8793   0.8127   0.0679   0.0715   0.0990   0.1023   0.0381   0.1001   3.1122   1.1847   2.6464   1.1129 0.4658086 1.625462 
1 1 1   12   36   38 o   2.6630   0.7935   0.0365   0.0725   0.0569   0.1029   0.0164   0.1023   2.7969   1.1481   2.5291   1.0958 0.2678823 1.587067 
1 1 1   12   36   39 o   4.2271   0.7966   0.2092   0.0752   0.0980   0.1036   0.3329   0.1092   3.1098   1.1897   5.3443   1.0597 -2.234523 1.593281 
1 1 1   12   36   40 o   3.8289   0.7883   0.1738   0.0664   0.1202   0.0934   0.2284   0.0943   3.2661   1.1489   4.3917   1.0797 -1.125653 1.576619 
1 1 1   12   36   41 o   3.3734   0.8012   0.1244   0.0650   0.0814   0.0863   0.1806   0.0987   2.8789   1.0907   3.8679   1.1739 -0.9889903 1.602398 
1 1 1   12   36   42 o   3.2483   0.7420   0.1206   0.0549   0.1308   0.0796   0.1113   0.0758   3.3588   1.0607   3.1378   1.0380 0.2209063 1.484052 
1 1 1   12   36   43 o   2.6296   0.6927   0.0640   0.0501   0.0920   0.0702   0.0349   0.0715   2.9079   0.9988   2.3512   0.9599 0.5567086 1.385341 
1 1 1   12   36   44 o   1.9510   0.6212  -0.0223   0.0503  -0.0121   0.0788  -0.0294   0.0654   2.0971   0.9319   1.8049   0.8215 0.2922273 1.242334 
1 1 1   12   36   45 o   2.0012   0.5984   0.0077   0.0422  -0.0173   0.0591   0.0336   0.0602   1.7844   0.7997   2.2181   0.8903 -0.4336958 1.196722 
1 1 1   12   37    0 o   4.0291   1.7435   0.2081   0.3708   0.2081   0.3708   0.2081   0.3708   4.0291   2.4656   4.0291   2.4656 0.000000 0.000000 
1 1 1   12   37    1 o   5.4953   1.5059   0.2009   0.2673   0.5325   0.3648  -0.1836   0.3928   6.7147   2.2771   4.2759   1.9711 2.438762 3.011739 
1 1 1   12   37    2 o   9.0383   1.3244   0.9440   0.2352   1.1010   0.3255   0.7727   0.3401   10.037   1.6216   8.0399   2.0943 1.996843 2.648730 
1 1 1   12   37    3 o   9.0804   1.1353   0.9361   0.1961   1.1744   0.2719   0.6775   0.2832   10.529   1.2910   7.6320   1.8678 2.896851 2.270569 
1 1 1   12   37    4 o   9.7483   0.9951   1.0206   0.1934   1.0864   0.2706   0.9517   0.2766   10.101   1.3394   9.3952   1.4721 0.7061844 1.990223 
1 1 1   12   37    5 o   4.1535   1.2529   0.0344   0.1880  -0.0775   0.2678   0.1432   0.2640   3.7491   1.6903   4.5579   1.8498 -0.8087394 2.505775 
1 1 1   12   37    6 o   7.0840   1.3190   0.5516   0.1941   0.8487   0.3061   0.3517   0.2511   8.5571   1.8413   5.6108   1.8892 2.946368 2.638082 
1 1 1   12   37    7 o   6.0331   1.3054   0.4203   0.1722   0.4505   0.2451   0.3908   0.2421   6.2281   1.8414   5.8382   1.8509 0.3899150 2.610826 
1 1 1   12   37    8 o   11.513   0.7505   1.3905   0.1716   1.5683   0.2420   1.2107   0.2433   12.291   0.9844   10.735   1.1332 1.556049 1.501026 
1 1 1   12   37    9 f   10.024   0.8761   1.0737   0.1737   1.1176   0.2325   1.0182   0.2612   10.308   1.1279   9.7404   1.3409 0.5679512 1.752147 
1 1 1   12   37   10 o   7.5451   1.1136   0.6432   0.1629   0.5308   0.2230   0.7718   0.2385   6.7813   1.6561   8.3090   1.4892 -1.527689 2.227205 
1 1 1   12   37   11 o   4.0166   1.1730   0.0739   0.1587   0.1801   0.2216  -0.0380   0.2273   4.4843   1.7341   3.5488   1.5799 0.9355280 2.345907 
1 1 1   12   37   12 o   3.9324   1.1473   0.0480   0.1551  -0.0991   0.2157   0.2055   0.2232   3.2435   1.4808   4.6212   1.7528 -1.377703 2.294596 
1 1 1   12   37   13 o   8.5588   0.9017   0.7887   0.1542   0.7451   0.2164   0.8337   0.2198   8.3050   1.3028   8.8127   1.2470 -0.5076742 1.803398 
1 1 1   12   37   14 o   15.287   0.5206   2.3986   0.1591   2.4889   0.2268   2.3112   0.2233   15.574   0.7280   14.999   0.7443 0.5749645 1.041143 
1 1 1   12   37   15 o   9.2612   0.8092   0.9159   0.1486   0.7746   0.2069   1.0665   0.2136   8.4829   1.2194   10.040   1.0639 -1.556688 1.618320 
1 1 1   12   37   16 o   6.7188   1.0881   0.5247   0.1434   0.4736   0.2007   0.5779   0.2049   6.3513   1.5839   7.0862   1.4924 -0.7348146 2.176210 
1 1 1   12   37   17 o   9.4470   0.7551   0.9528   0.1418   0.8439   0.2010   1.0609   0.2002   8.8714   1.1328   10.023   0.9988 -1.151239 1.510274 
1 1 1   12   37   18 o   8.3740   0.8077   0.7558   0.1351   0.7417   0.1952   0.7686   0.1871   8.2800   1.1788   8.4680   1.1045 -0.1879253 1.615356 
1 1 1   12   37   19 o   4.6705   1.1421   0.2461   0.1320   0.1848   0.1909   0.3023   0.1827   4.2819   1.6220   5.0592   1.6084 -0.7772927 2.284292 
1 1 1   12   37   20 o   4.1466   1.0945   0.1606   0.1266   0.0677   0.1745   0.2638   0.1839   3.5275   1.4757   4.7657   1.6167 -1.238113 2.188983 
1 1 1   12   37   21 f   3.8905   1.0801   0.1362   0.1235   0.1607   0.1703   0.1090   0.1795   4.0213   1.5293   3.7597   1.5256 0.2616417 2.160133 
1 1 1   12   37   22 o   4.7948   1.1083   0.2723   0.1210   0.2543   0.1589   0.2971   0.1869   4.6401   1.5022   4.9494   1.6300 -0.3093419 2.216614 
1 1 1   12   37   23 o   8.1647   0.6729   0.7158   0.1097   0.7356   0.1522   0.6943   0.1582   8.3026   0.9164   8.0267   0.9857 0.2758503 1.345897 
1 1 1   12   37   24 o   3.3284   0.9734   0.0725   0.1059   0.0383   0.1447   0.1120   0.1555   3.0856   1.3193   3.5712   1.4317 -0.4856441 1.946884 
1 1 1   12   37   25 o   8.3093   0.5982   0.7397   0.0990   0.7531   0.1347   0.7241   0.1459   8.4197   0.7997   8.1990   0.8900 0.2207355 1.196485 
1 1 1   12   37   26 o   5.1647   0.9320   0.3312   0.0976   0.3778   0.1332   0.2774   0.1433   5.6338   1.2168   4.6956   1.4119 0.9382434 1.863914 
1 1 1   12   37   27 o   4.0832   0.9403   0.2044   0.0933   0.2824   0.1288   0.1182   0.1354   4.7539   1.3123   3.4126   1.3469 1.341275 1.880510 
1 1 1   12   37   28 o   7.1279   0.6255   0.5528   0.0884   0.4648   0.1198   0.6580   0.1310   6.4809   0.9246   7.7748   0.8428 -1.293886 1.251044 
1 1 1   12   37   29 o   3.3720   0.8936   0.1117   0.0898   0.0012   0.1352   0.1991   0.1202   2.7387   1.2189   4.0053   1.3069 -1.266605 1.787132 
1 1 1   12   37   30 o   7.5435   0.5353   0.6106   0.0802   0.6979   0.1146   0.5267   0.1123   8.1054   0.7070   6.9816   0.8040 1.123838 1.070639 
1 1 1   12   37   31 o   7.9148   0.4939   0.6550   0.0776   0.7682   0.1178   0.5683   0.1031   8.5141   0.6920   7.3156   0.7048 1.198451 0.9877663 
1 1 1   12   37   32 o   6.1519   0.6733   0.4225   0.0775   0.2802   0.1047   0.5951   0.1153   4.8629   1.1016   7.4408   0.7746 -2.577882 1.346638 
1 1 1   12   37   33 o   4.4166   0.8175   0.2356   0.0734   0.2098   0.1033   0.2620   0.1044   4.1519   1.1850   4.6813   1.1266 -0.5293398 1.635079 
1 1 1   12   37   34 o   3.2389   0.8292   0.1137   0.0703   0.0799   0.0999   0.1469   0.0990   2.9461   1.1589   3.5316   1.1864 -0.5855901 1.658476 
1 1 1   12   37   35 o   6.6269   0.5120   0.4684   0.0676   0.4604   0.0991   0.4753   0.0926   6.5560   0.7556   6.6978   0.6910 -0.1417818 1.023945 
1 1 1   12   37   36 o   2.2864   0.7099  -0.0156   0.0652   0.0436   0.0927  -0.0736   0.0917   2.6213   1.0847   1.9515   0.9162 0.6698087 1.419847 
1 1 1   12   37   37 o   2.3495   0.7093   0.0095   0.0611  -0.0359   0.0879   0.0521   0.0850   2.0796   0.9481   2.6194   1.0552 -0.5398047 1.418568 
1 1 1   12   37   38 o   3.1738   0.7258   0.1138   0.0531   0.1353   0.0757   0.0930   0.0745   3.4144   1.0261   2.9333   1.0267 0.4810476 1.451513 
1 1 1   12   37   39 o   3.9166   0.6311   0.1754   0.0485   0.1484   0.0698   0.2007   0.0676   3.5876   0.9551   4.2456   0.8250 -0.6579542 1.262111 
1 1 1   12   37   40 o   3.1090   0.6746   0.1089   0.0465   0.1309   0.0665   0.0879   0.0650   3.3755   0.9471   2.8425   0.9609 0.5329933 1.349183 
1 1 1   12   37   41 o   1.8505   0.5810  -0.0306   0.0460  -0.0888   0.0658   0.0248   0.0643   1.5162   0.7307   2.1849   0.9036 -0.6687099 1.162054 
1 1 1   12   37   42 o   2.1478   0.6304   0.0223   0.0446   0.0264   0.0625   0.0181   0.0635   2.1781   0.8948   2.1174   0.8883 0.6070566E-01 1.260839 
1 1 1   12   37   43 o   2.3319   0.6002   0.0362   0.0416   0.0962   0.0585  -0.0252   0.0592   2.9308   0.9066   1.7330   0.7868 1.197759 1.200425 
1 1 1   12   38    0 o   3.7847   1.4513   0.2342   0.2151   0.2342   0.2151   0.2342   0.2151   3.7847   2.0524   3.7847   2.0524 0.000000 0.000000 
1 1 1   12   38    1 o   4.8582   1.2244   0.2583   0.1504   0.2661   0.2154   0.2508   0.2101   4.9112   1.7430   4.8053   1.7200 0.1058955 2.448828 
1 1 1   12   38    2 o   4.2049   1.1872   0.1284   0.1550   0.0303   0.2173   0.2299   0.2211   3.7012   1.6003   4.7085   1.7541 -1.007287 2.374439 
1 1 1   12   38    3 o   8.7669   0.9476   0.8431   0.1655   0.8871   0.2287   0.7948   0.2397   9.0492   1.2636   8.4847   1.4123 0.5644636 1.895106 
1 1 1   12   38    4 o   4.6174   1.2551   0.1916   0.1710   0.3172   0.2380   0.0579   0.2457   5.2478   1.8353   3.9870   1.7124 1.260846 2.510164 
1 1 1   12   38    5 o   6.5443   1.2845   0.5219   0.1745   0.5642   0.2461   0.4790   0.2474   6.8271   1.7829   6.2616   1.8496 0.5654826 2.569049 
1 1 1   12   38    6 o   9.4220   0.9685   0.9783   0.1820   1.0675   0.2595   0.8919   0.2553   9.8800   1.3131   8.9639   1.4241 0.9161501 1.937086 
1 1 1   12   38    7 o   8.7532   1.0607   0.9058   0.1722   0.7089   0.2697   1.0413   0.2237   7.6466   1.7927   9.8598   1.1343 -2.213136 2.121441 
1 1 1   12   38    8 o   5.3082   1.2309   0.3338   0.1508   0.3450   0.2058   0.3209   0.2215   5.3882   1.7065   5.2282   1.7744 0.1600409 2.461853 
1 1 1   12   38    9 o   4.6672   1.1591   0.1869   0.1511  -0.0160   0.2051   0.4279   0.2235   3.4042   1.5094   5.9303   1.7594 -2.526139 2.318198 
1 1 1   12   38   10 o   3.6618   1.1147   0.0412   0.1476   0.0219   0.2027   0.0631   0.2154   3.5322   1.5367   3.7914   1.6151 -0.2592309 2.229312 
1 1 1   12   38   11 o   9.3862   0.7487   0.9390   0.1402   0.8497   0.1940   1.0364   0.2027   8.9029   1.0896   9.8696   1.0271 -0.9666748 1.497381 
1 1 1   12   38   12 o   5.0073   1.1122   0.2876   0.1315   0.1618   0.1856   0.4145   0.1864   4.1170   1.5882   5.8976   1.5573 -1.780617 2.224350 
1 1 1   12   38   13 o   4.2021   1.1175   0.1797   0.1279   0.1607   0.1801   0.1989   0.1816   4.0782   1.5665   4.3259   1.5940 -0.2477026 2.234905 
1 1 1   12   38   14 o   8.2066   0.8117   0.7468   0.1264   0.9263   0.1791   0.5688   0.1783   9.3436   0.9584   7.0697   1.3103 2.273860 1.623377 
1 1 1   12   38   15 o   11.349   0.5471   1.3422   0.1241   1.3706   0.1732   1.3123   0.1778   11.483   0.7540   11.214   0.7928 0.2692986 1.094116 
1 1 1   12   38   16 o   6.3618   0.9426   0.4641   0.1186   0.3517   0.1638   0.5881   0.1719   5.4149   1.4733   7.3088   1.1762 -1.893861 1.885223 
1 1 1   12   38   17 o   4.9568   1.0607   0.2943   0.1167   0.3746   0.1682   0.2196   0.1621   5.5577   1.4844   4.3559   1.5156 1.201892 2.121405 
1 1 1   12   38   18 o   4.5193   1.0504   0.2451   0.1098   0.2360   0.1541   0.2544   0.1564   4.4470   1.4801   4.5916   1.4907 -0.1445274 2.100742 
1 1 1   12   38   19 o   3.6125   1.0127   0.1162   0.1096   0.1635   0.1607   0.0751   0.1500   3.9075   1.4856   3.3175   1.3766 0.5900028 2.025369 
1 1 1   12   38   20 o   6.3533   0.8278   0.4684   0.1016   0.5187   0.1382   0.4091   0.1499   6.8707   1.0055   5.8359   1.3154 1.034731 1.655665 
1 1 1   12   38   21 o   8.9162   0.5468   0.8428   0.0973   0.8033   0.1329   0.8886   0.1429   8.6974   0.7641   9.1349   0.7824 -0.4375429 1.093599 
1 1 1   12   38   22 o   5.0634   0.9754   0.3192   0.1005   0.2877   0.1321   0.3627   0.1551   4.8015   1.3303   5.3253   1.4269 -0.5237751 1.950863 
1 1 1   12   38   23 o   3.2694   0.9254   0.0991   0.0922   0.0682   0.1257   0.1351   0.1356   3.0282   1.2588   3.5106   1.3569 -0.4824398 1.850845 
1 1 1   12   38   24 o   3.3445   0.9142   0.1091   0.0888   0.0568   0.1208   0.1704   0.1309   2.9256   1.2261   3.7633   1.3564 -0.8377366 1.828467 
1 1 1   12   38   25 o   3.2215   0.9004   0.1015   0.0858   0.1072   0.1185   0.0953   0.1244   3.2487   1.2659   3.1944   1.2807 0.5424213E-01 1.800746 
1 1 1   12   38   26 o   3.7101   0.8951   0.1655   0.0799   0.1738   0.1130   0.1573   0.1129   3.7837   1.2673   3.6364   1.2645 0.1472981 1.790264 
1 1 1   12   38   27 o   2.9027   0.8277   0.0606   0.0769   0.1166   0.1081   0.0034   0.1094   3.2815   1.2257   2.5238   1.1128 0.7577398 1.655491 
1 1 1   12   38   28 o   4.8022   0.8226   0.2795   0.0779   0.2666   0.1184   0.2893   0.1033   4.6423   1.2483   4.9621   1.0717 -0.3198538 1.645225 
1 1 1   12   38   29 o   3.1278   0.8607   0.0951   0.0783   0.0661   0.1140   0.1210   0.1077   2.9385   1.2078   3.3171   1.2267 -0.3785183 1.721496 
1 1 1   12   38   30 o   3.3128   0.8474   0.1224   0.0723   0.1265   0.1029   0.1184   0.1016   3.3502   1.2032   3.2753   1.1936 0.7487750E-01 1.694816 
1 1 1   12   38   31 o   2.8020   0.8362   0.0435   0.0799   0.0271   0.1068   0.0643   0.1203   2.6346   1.1303   2.9693   1.2325 -0.3346834 1.672359 
1 1 1   12   38   32 o   3.1235   0.8038   0.1048   0.0656   0.1212   0.0918   0.0876   0.0937   3.2731   1.1400   2.9739   1.1335 0.2991261 1.607618 
1 1 1   12   38   33 o   2.2867   0.7143  -0.0051   0.0644  -0.0194   0.0918   0.0086   0.0902   2.2131   0.9941   2.3603   1.0261 -0.1471689 1.428654 
1 1 1   12   38   34 o   2.4456   0.7098   0.0307   0.0574  -0.0074   0.0807   0.0694   0.0816   2.1517   0.9515   2.7395   1.0536 -0.5877233 1.419642 
1 1 1   12   38   35 o   3.4511   0.7066   0.1368   0.0528   0.1743   0.0756   0.1013   0.0737   3.8800   0.9747   3.0221   1.0232 0.8578978 1.413122 
1 1 1   12   38   36 o   2.4436   0.6765   0.0403   0.0508  -0.0048   0.0724   0.0840   0.0714   2.0625   0.9078   2.8247   1.0034 -0.7622030 1.353073 
1 1 1   12   38   37 o   2.5191   0.6815   0.0563   0.0480   0.0670   0.0685   0.0460   0.0674   2.6283   0.9770   2.4099   0.9506 0.2183695 1.363087 
1 1 1   12   38   38 o   2.4236   0.6610   0.0485   0.0459   0.0675   0.0657   0.0305   0.0641   2.6152   0.9595   2.2319   0.9093 0.3833268 1.321955 
1 1 1   12   38   39 o   1.8751   0.5848  -0.0117   0.0436  -0.0350   0.0622   0.0109   0.0612   1.7227   0.7902   2.0274   0.8622 -0.3047665 1.169553 
1 1 1   12   38   40 o   2.0307   0.6002   0.0168   0.0408   0.0152   0.0580   0.0184   0.0574   2.0207   0.8483   2.0407   0.8494 -0.2004695E-01 1.200481 
1 1 1   12   39    0 o   3.6233   1.3303   0.2193   0.1747   0.2193   0.1747   0.2193   0.1747   3.6233   1.8814   3.6233   1.8814 0.000000 0.000000 
1 1 1   12   39    1 o   5.3029   1.1000   0.3395   0.1251   0.3864   0.1771   0.2929   0.1766   5.6628   1.5284   4.9431   1.5824 0.7196589 2.200026 
1 1 1   12   39    2 o   3.4899   1.0432   0.0607   0.1255   0.0743   0.1760   0.0466   0.1791   3.5478   1.4829   3.4320   1.4676 0.1157784 2.086303 
1 1 1   12   39    3 o   4.0293   1.0771   0.1553   0.1227   0.2362   0.1745   0.0761   0.1726   4.5248   1.5725   3.5339   1.4723 0.9908340 2.154165 
1 1 1   12   39    4 o   9.6706   0.6386   0.9898   0.1235   0.9482   0.1733   1.0327   0.1759   9.4564   0.9163   9.8848   0.8898 -0.4284325 1.277263 
1 1 1   12   39    5 f   4.8815   1.0959   0.2863   0.1200   0.2894   0.1695   0.2833   0.1699   4.9045   1.5481   4.8584   1.5516 0.4606056E-01 2.191845 
1 1 1   12   39    6 o   3.8948   1.0720   0.1450   0.1203   0.1598   0.1697   0.1300   0.1706   3.9830   1.5232   3.8066   1.5090 0.1764259 2.144095 
1 1 1   12   39    7 o   4.5126   1.0998   0.2393   0.1210   0.2088   0.1776   0.2657   0.1653   4.3158   1.5778   4.7094   1.5326 -0.3936558 2.199634 
1 1 1   12   39    8 o   5.6950   1.1294   0.3956   0.1355   0.5112   0.2031   0.3030   0.1818   6.4287   1.5870   4.9612   1.6073 1.467415 2.258755 
1 1 1   12   39    9 o   3.9903   1.1014   0.1598   0.1274   0.1786   0.1759   0.1391   0.1848   4.0900   1.5548   3.8906   1.5604 0.1993647 2.202769 
1 1 1   12   39   10 o   4.8630   1.1477   0.2944   0.1303   0.2916   0.1737   0.2979   0.1972   4.8519   1.5707   4.8742   1.6740 -0.2234316E-01 2.295459 
1 1 1   12   39   11 o   3.4575   1.0449   0.0545   0.1326   0.1288   0.1703  -0.0598   0.2112   3.7384   1.4987   3.1767   1.4565 0.5617208 2.089889 
1 1 1   12   39   12 o   5.0512   1.0641   0.3193   0.1167   0.2675   0.1638   0.3726   0.1663   4.6389   1.5257   5.4635   1.4839 -0.8245726 2.128273 
1 1 1   12   39   13 o   6.1830   0.9180   0.4587   0.1117   0.5332   0.1533   0.3745   0.1630   6.8970   1.1114   5.4689   1.4615 1.428183 1.836085 
1 1 1   12   39   14 o   5.5280   0.9900   0.3815   0.1100   0.4145   0.1517   0.3449   0.1597   5.8425   1.3277   5.2134   1.4689 0.6290860 1.980062 
1 1 1   12   39   15 o   2.8111   0.8906  -0.0327   0.1071  -0.1224   0.1506   0.0590   0.1522   2.4375   1.1536   3.1847   1.3572 -0.7472429 1.781242 
1 1 1   12   39   16 o   2.8886   0.8993   0.0154   0.1010   0.0026   0.1398   0.0293   0.1459   2.8018   1.2439   2.9754   1.2991 -0.1735895 1.798587 
1 1 1   12   39   17 o   5.5362   0.8792   0.3748   0.0986   0.2617   0.1383   0.4919   0.1407   4.5097   1.3936   6.5627   1.0721 -2.052920 1.758313 
1 1 1   12   39   18 o   4.3581   0.9432   0.2391   0.0904   0.2056   0.1252   0.2755   0.1307   4.0554   1.3339   4.6609   1.3337 -0.6054916 1.886307 
1 1 1   12   39   19 o   7.4586   0.6076   0.6079   0.0905   0.5995   0.1305   0.6156   0.1257   7.3920   0.8828   7.5252   0.8351 -0.1332383 1.215246 
1 1 1   12   39   20 o   2.8881   0.8713   0.0425   0.0885   0.0222   0.1192   0.0676   0.1321   2.7125   1.1792   3.0636   1.2830 -0.3511050 1.742557 
1 1 1   12   39   21 o   3.5045   0.8935   0.1391   0.0814   0.1013   0.1140   0.1784   0.1162   3.1849   1.2415   3.8242   1.2854 -0.6393118 1.787015 
1 1 1   12   39   22 o   4.2204   0.9094   0.2174   0.0835   0.1809   0.1105   0.2659   0.1274   3.8520   1.2529   4.5888   1.3183 -0.7367187 1.818726 
1 1 1   12   39   23 o   4.2911   0.8043   0.2214   0.0747   0.1267   0.1052   0.3180   0.1062   3.3579   1.2155   5.2243   1.0537 -1.866383 1.608636 
1 1 1   12   39   24 o   4.2964   0.8200   0.2235   0.0724   0.2032   0.1028   0.2434   0.1019   4.0873   1.1875   4.5054   1.1313 -0.4181342 1.640097 
1 1 1   12   39   25 o   2.6705   0.8057   0.0320   0.0760   0.0314   0.1089   0.0325   0.1062   2.6789   1.1450   2.6622   1.1340 0.1670289E-01 1.611479 
1 1 1   12   39   26 o   2.5925   0.7882   0.0238   0.0738   0.0202   0.1059   0.0272   0.1028   2.5853   1.1175   2.5996   1.1118 -0.1436472E-01 1.576349 
1 1 1   12   39   27 o   6.1351   0.6883   0.4377   0.0774   0.3727   0.1257   0.4775   0.0984   5.5823   1.1637   6.6879   0.7353 -1.105617 1.376523 
1 1 1   12   39   28 o   4.7337   0.7178   0.2626   0.0673   0.1957   0.0978   0.3228   0.0929   4.0274   1.1544   5.4401   0.8534 -1.412707 1.435596 
1 1 1   12   39   29 o   2.8304   0.7827   0.0713   0.0646   0.0886   0.0923   0.0548   0.0905   2.9757   1.1277   2.6850   1.0859 0.2906692 1.565480 
1 1 1   12   39   30 f   4.7044   0.6615   0.2438   0.0609   0.1946   0.0805   0.3095   0.0930   4.0940   0.9924   5.3149   0.8750 -1.220885 1.323016 
1 1 1   12   39   31 o   2.3335   0.6915   0.0202   0.0557  -0.0141   0.0793   0.0535   0.0783   2.0917   0.9321   2.5753   1.0217 -0.4836309 1.383022 
1 1 1   12   39   32 o   5.3335   0.4737   0.3002   0.0501   0.3546   0.0723   0.2503   0.0693   5.8162   0.6219   4.8507   0.7147 0.9654908 0.9474071 
1 1 1   12   39   33 o   3.2149   0.6918   0.1166   0.0491   0.1453   0.0714   0.0909   0.0676   3.5439   0.9764   2.8859   0.9802 0.6579762 1.383529 
1 1 1   12   39   34 o   2.5975   0.6769   0.0639   0.0472   0.0874   0.0667   0.0403   0.0668   2.8431   0.9740   2.3518   0.9403 0.4913299 1.353840 
1 1 1   12   39   35 o   2.3962   0.6571   0.0476   0.0452   0.0358   0.0648   0.0588   0.0632   2.2887   0.9215   2.5036   0.9369 -0.2148547 1.314104 
1 1 1   12   39   36 o   1.8855   0.5882  -0.0087   0.0435  -0.0203   0.0619   0.0027   0.0613   1.8080   0.8140   1.9630   0.8494 -0.1549810 1.176437 
1 1 1   12   39   37 o   2.4485   0.6118   0.0525   0.0404   0.0971   0.0578   0.0100   0.0565   2.9429   0.8993   1.9541   0.8297 0.9888065 1.223540 
1 1 1   12   40    0 o   2.2156   1.0096   0.0364   0.1413   0.0364   0.1413   0.0364   0.1413   2.2156   1.4277   2.2156   1.4277 0.000000 0.000000 
1 1 1   12   40    1 o   5.7552   0.8959   0.4010   0.1004   0.4042   0.1405   0.3977   0.1434   5.7925   1.2487   5.7179   1.2850 0.7463408E-01 1.791776 
1 1 1   12   40    2 o   3.4412   0.9607   0.1108   0.1003   0.1698   0.1412   0.0506   0.1424   3.8151   1.4055   3.0674   1.3102 0.7476845 1.921462 
1 1 1   12   40    3 o   7.4226   0.6995   0.6208   0.0978   0.4518   0.1362   0.8005   0.1405   6.2181   1.1375   8.6272   0.8142 -2.409099 1.398904 
1 1 1   12   40    4 o   6.2173   0.8070   0.4506   0.0969   0.3408   0.1343   0.5703   0.1401   5.2677   1.2843   7.1669   0.9776 -1.899176 1.614002 
1 1 1   12   40    5 o   3.5392   0.9731   0.1338   0.0989   0.1312   0.1409   0.1363   0.1390   3.5254   1.3787   3.5531   1.3736 -0.2764344E-01 1.946176 
1 1 1   12   40    6 o   3.2057   0.9253   0.0760   0.0976   0.0034   0.1381   0.1485   0.1380   2.7829   1.2357   3.6286   1.3776 -0.8456821 1.850631 
1 1 1   12   40    7 o   3.5206   0.9588   0.1358   0.0955   0.1291   0.1347   0.1426   0.1353   3.4723   1.3502   3.5689   1.3616 -0.9662747E-01 1.917559 
1 1 1   12   40    8 o   3.6203   0.9617   0.1499   0.0954   0.1790   0.1332   0.1193   0.1365   3.8321   1.3698   3.4086   1.3503 0.4234946 1.923470 
1 1 1   12   40    9 o   3.9556   0.9437   0.1858   0.0976   0.0690   0.1417   0.2911   0.1345   3.1300   1.3205   4.7812   1.3485 -1.651151 1.887416 
1 1 1   12   40   10 f   7.3103   0.6333   0.5876   0.0926   0.5746   0.1291   0.6014   0.1328   7.2288   0.8932   7.3917   0.8982 -0.1628599 1.266686 
1 1 1   12   40   11 o   3.8942   0.9594   0.1871   0.0920   0.1969   0.1263   0.1760   0.1342   3.9786   1.3401   3.8099   1.3733 0.1686893 1.918794 
1 1 1   12   40   12 o   4.6748   0.9132   0.2790   0.0909   0.3393   0.1230   0.2064   0.1350   5.2991   1.1902   4.0505   1.3852 1.248589 1.826346 
1 1 1   12   40   13 o   5.5842   0.8305   0.3749   0.0897   0.3902   0.1236   0.3579   0.1305   5.7556   1.1133   5.4129   1.2327 0.3426971 1.661002 
1 1 1   12   40   14 o   7.2942   0.6025   0.5790   0.0875   0.5119   0.1211   0.6522   0.1265   6.8277   0.8872   7.7607   0.8153 -0.9330273 1.204913 
1 1 1   12   40   15 o   4.3521   0.9479   0.2399   0.0908   0.2218   0.1288   0.2579   0.1280   4.1891   1.3520   4.5151   1.3290 -0.3259854 1.895870 
1 1 1   12   40   16 o   3.3968   0.9242   0.1120   0.0915   0.0470   0.1248   0.1876   0.1347   2.8947   1.2310   3.8990   1.3788 -1.004233 1.848317 
1 1 1   12   40   17 o   8.4710   0.5881   0.8264   0.0920   0.5329   0.1382   1.0598   0.1232   6.8800   1.0043   10.062   0.6123 -3.182106 1.176212 
1 1 1   12   40   18 o   2.5526   0.8037  -0.0149   0.0848  -0.0722   0.1213   0.0400   0.1186   2.2970   1.0727   2.8082   1.1973 -0.5111771 1.607494 
1 1 1   12   40   19 o   6.8682   0.6027   0.5157   0.0822   0.5011   0.1222   0.5278   0.1112   6.7419   0.9063   6.9944   0.7947 -0.2525868 1.205390 
1 1 1   12   40   20 o   6.5058   0.6327   0.4644   0.0819   0.4773   0.1225   0.4539   0.1102   6.5614   0.9335   6.4502   0.8543 0.1111693 1.265374 
1 1 1   12   40   21 o   3.2112   0.8229   0.0912   0.0767  -0.0115   0.1081   0.1953   0.1088   2.4319   1.0859   3.9904   1.2366 -1.558459 1.645734 
1 1 1   12   40   22 o   2.3795   0.7701  -0.0416   0.0819  -0.0439   0.1070  -0.0384   0.1273   2.2644   1.0375   2.4946   1.1383 -0.2301884 1.540211 
1 1 1   12   40   23 o   2.6224   0.7925   0.0165   0.0769  -0.0478   0.1113   0.0752   0.1063   2.2934   1.0539   2.9514   1.1837 -0.6579704 1.584900 
1 1 1   12   40   24 o   2.6480   0.7701   0.0452   0.0663   0.0192   0.0946   0.0701   0.0928   2.4722   1.0623   2.8238   1.1151 -0.3516109 1.540107 
1 1 1   12   40   25 o   2.5483   0.7492   0.0327   0.0643   0.0692   0.0910  -0.0035   0.0908   2.8036   1.1050   2.2929   1.0120 0.5106955 1.498388 
1 1 1   12   40   26 o   6.4428   0.4476   0.4340   0.0573   0.4520   0.0868   0.4200   0.0763   6.5465   0.6627   6.3391   0.6019 0.2074552 0.8952305 
1 1 1   12   40   27 o   2.7094   0.7013   0.0538   0.0576  -0.0370   0.0842   0.1337   0.0790   2.0274   0.9254   3.3915   1.0540 -1.364085 1.402590 
1 1 1   12   40   28 o   4.7588   0.5404   0.2429   0.0514   0.2496   0.0730   0.2364   0.0724   4.8267   0.7567   4.6909   0.7719 0.1357603 1.080876 
1 1 1   12   40   29 f   3.1544   0.6653   0.1073   0.0499   0.0408   0.0701   0.1756   0.0711   2.3894   0.9601   3.9195   0.9211 -1.530109 1.330503 
1 1 1   12   40   30 o   3.0472   0.6044   0.0835   0.0495   0.2016   0.0706  -0.0305   0.0694   4.2358   0.8633   1.8586   0.8461 2.377177 1.208790 
1 1 1   12   40   31 o   1.9861   0.6204  -0.0136   0.0495  -0.0448   0.0708   0.0161   0.0692   1.8001   0.8325   2.1721   0.9200 -0.3719665 1.240713 
1 1 1   12   40   32 o   2.8504   0.6503   0.0851   0.0451   0.0392   0.0635   0.1317   0.0640   2.3074   0.9188   3.3934   0.9204 -1.086018 1.300517 
1 1 1   12   40   33 o   2.7026   0.6333   0.0720   0.0435   0.1227   0.0618   0.0221   0.0613   3.2806   0.9103   2.1246   0.8806 1.155986 1.266504 
1 1 1   12   40   34 o   2.2752   0.6269   0.0375   0.0424   0.0112   0.0596   0.0642   0.0602   2.0082   0.8524   2.5423   0.9196 -0.5341256 1.253857 
1 1 1   12   41    0 o   4.4891   1.0124   0.2743   0.1129   0.2743   0.1129   0.2743   0.1129   4.4891   1.4317   4.4891   1.4317 0.000000 0.000000 
1 1 1   12   41    1 o   4.6732   0.8229   0.2674   0.0792   0.3486   0.1109   0.1829   0.1131   5.4790   1.0495   3.8674   1.2677 1.611648 1.645756 
1 1 1   12   41    2 o   3.4472   0.8838   0.1339   0.0795   0.1650   0.1125   0.1029   0.1124   3.7053   1.2646   3.1892   1.2350 0.5161421 1.767573 
1 1 1   12   41    3 f   4.3074   0.8104   0.2238   0.0795   0.3511   0.1116   0.0926   0.1133   5.4964   1.0532   3.1184   1.2319 2.377979 1.620711 
1 1 1   12   41    4 o   3.7975   0.8962   0.1752   0.0799   0.1720   0.1128   0.1785   0.1132   3.7683   1.2663   3.8266   1.2685 -0.5825925E-01 1.792397 
1 1 1   12   41    5 o   2.9357   0.8471   0.0668   0.0791   0.0915   0.1121   0.0423   0.1116   3.1036   1.2254   2.7678   1.1700 0.3357637 1.694236 
1 1 1   12   41    6 o   3.2804   0.8695   0.1110   0.0789   0.1584   0.1136   0.0667   0.1098   3.6472   1.2689   2.9136   1.1893 0.7336085 1.739087 
1 1 1   12   41    7 o   5.8551   0.6520   0.3793   0.0763   0.3867   0.1072   0.3717   0.1087   5.9235   0.9045   5.7866   0.9392 0.1369171 1.303941 
1 1 1   12   41    8 o   5.0882   0.7850   0.3064   0.0776   0.3228   0.1116   0.2911   0.1081   5.2285   1.1020   4.9479   1.1184 0.2805719 1.570034 
1 1 1   12   41    9 o   2.8690   0.8256   0.0563   0.0767   0.1082   0.1091   0.0056   0.1078   3.2171   1.2238   2.5210   1.1086 0.6960671 1.651266 
1 1 1   12   41   10 o   5.6896   0.6982   0.3728   0.0760   0.2971   0.1099   0.4423   0.1053   4.9944   1.1267   6.3849   0.8248 -1.390555 1.396315 
1 1 1   12   41   11 o   6.2932   0.5740   0.4283   0.0722   0.4133   0.1006   0.4441   0.1037   6.1789   0.8141   6.4075   0.8094 -0.2286735 1.147971 
1 1 1   12   41   12 o   3.9868   0.7904   0.1855   0.0715   0.0900   0.0995   0.2877   0.1029   3.0238   1.1636   4.9499   1.0700 -1.926033 1.580741 
1 1 1   12   41   13 o   2.9359   0.8242   0.0746   0.0726   0.0530   0.1000   0.0987   0.1056   2.7476   1.1305   3.1243   1.1997 -0.3767002 1.648429 
1 1 1   12   41   14 o   2.6898   0.7881   0.0469   0.0693   0.0462   0.0982   0.0476   0.0979   2.6863   1.1145   2.6934   1.1146 -0.7099390E-02 1.576190 
1 1 1   12   41   15 o   2.5557   0.7620   0.0194   0.0696   0.0775   0.0983  -0.0390   0.0986   2.9180   1.1491   2.1933   1.0012 0.7246821 1.524094 
1 1 1   12   41   16 o   5.8745   0.6942   0.3815   0.0779   0.5173   0.1191   0.2799   0.1030   6.8776   0.8659   4.8714   1.0853 2.006169 1.388373 
1 1 1   12   41   17 o   2.5983   0.7932   0.0212   0.0754   0.0089   0.1084   0.0327   0.1049   2.5445   1.1152   2.6522   1.1284 -0.1077113 1.586478 
1 1 1   12   41   18 o   2.8227   0.8149   0.0414   0.0781  -0.0396   0.1111   0.1202   0.1096   2.3287   1.0630   3.3167   1.2354 -0.9879756 1.629797 
1 1 1   12   41   19 o   3.1705   0.8629   0.0962   0.0788   0.1440   0.1144   0.0529   0.1088   3.5264   1.2684   2.8146   1.1704 0.7117877 1.725871 
1 1 1   12   41   20 o   2.8515   0.8181   0.0643   0.0729   0.0604   0.1027   0.0684   0.1036   2.8194   1.1504   2.8836   1.1636 -0.6419611E-01 1.636268 
1 1 1   12   41   21 o   3.3335   0.8610   0.1225   0.0767   0.1579   0.1036   0.0793   0.1142   3.6383   1.2133   3.0288   1.2219 0.6094055 1.721986 
1 1 1   12   41   22 o   2.3721   0.7493  -0.0195   0.0737  -0.0601   0.1033   0.0225   0.1051   2.1522   0.9993   2.5921   1.1169 -0.4399285 1.498665 
1 1 1   12   41   23 o   2.8189   0.7814   0.0648   0.0661   0.1082   0.0945   0.0234   0.0924   3.1601   1.1515   2.4776   1.0568 0.6824567 1.562897 
1 1 1   12   41   24 o   3.1108   0.7970   0.1023   0.0645   0.1309   0.0935   0.0762   0.0892   3.3717   1.1527   2.8499   1.1008 0.5218282 1.593945 
1 1 1   12   41   25 o   6.2672   0.4405   0.4126   0.0551   0.3979   0.0801   0.4259   0.0758   6.1474   0.6512   6.3871   0.5935 -0.2396574 0.8810778 
1 1 1   12   41   26 o   2.5922   0.7451   0.0465   0.0608   0.0285   0.0848   0.0656   0.0872   2.4379   1.0249   2.7466   1.0818 -0.3086751 1.490172 
1 1 1   12   41   27 o   2.0034   0.6373  -0.0322   0.0555   0.0139   0.0769  -0.0822   0.0801   2.2471   0.9615   1.7597   0.8368 0.4874032 1.274617 
1 1 1   12   41   28 o   2.1055   0.6491  -0.0090   0.0530  -0.0490   0.0738   0.0336   0.0761   1.8227   0.8456   2.3884   0.9851 -0.5657115 1.298251 
1 1 1   12   41   29 o   2.7231   0.6896   0.0730   0.0495   0.1071   0.0694   0.0378   0.0705   3.0804   0.9924   2.3659   0.9577 0.7144122 1.379131 
1 1 1   12   41   30 o   3.3457   0.6119   0.1261   0.0435   0.1812   0.0622   0.0731   0.0610   4.0424   0.7973   2.6490   0.9285 1.393401 1.223884 
1 1 1   12   42    0 o   1.4846   0.7291  -0.0567   0.1004  -0.0567   0.1004  -0.0567   0.1004   1.4846   1.0311   1.4846   1.0311 0.000000 0.000000 
1 1 1   12   42    1 o   5.0395   0.7155   0.2966   0.0704   0.3832   0.0989   0.2074   0.1003   5.9391   0.8328   4.1398   1.1637 1.799258 1.431016 
1 1 1   12   42    2 f   2.9721   0.8220   0.0761   0.0727   0.0329   0.1007   0.1232   0.1051   2.6167   1.1089   3.3276   1.2138 -0.7109218 1.644068 
1 1 1   12   42    3 o   2.9139   0.8132   0.0696   0.0722   0.0223   0.1020   0.1171   0.1022   2.5617   1.1019   3.2661   1.1964 -0.7044210 1.626496 
1 1 1   12   42    4 o   3.9676   0.8484   0.1922   0.0734   0.1717   0.1074   0.2102   0.1006   3.7679   1.2353   4.1673   1.1632 -0.3994427 1.696723 
1 1 1   12   42    5 o   2.3052   0.7465  -0.0433   0.0778  -0.0666   0.1095  -0.0195   0.1106   2.1938   1.0224   2.4166   1.0881 -0.2227976 1.493067 
1 1 1   12   42    6 o   4.1180   0.7809   0.2018   0.0711   0.3002   0.1005   0.1035   0.1005   5.0931   1.0228   3.1428   1.1805 1.950241 1.561888 
1 1 1   12   42    7 o   2.6101   0.7887   0.0282   0.0730   0.0243   0.1044   0.0320   0.1022   2.5957   1.1155   2.6246   1.1151 -0.2891755E-01 1.577301 
1 1 1   12   42    8 o   2.4989   0.7645   0.0054   0.0727   0.0573   0.1012  -0.0499   0.1046   2.7869   1.1406   2.2108   1.0184 0.5761051 1.529055 
1 1 1   12   42    9 o   3.1880   0.8341   0.1072   0.0720   0.0715   0.1039   0.1400   0.0997   2.9089   1.1688   3.4671   1.1904 -0.5582435 1.668290 
1 1 1   12   42   10 o   2.6384   0.7888   0.0350   0.0718   0.0282   0.1018   0.0418   0.1012   2.5970   1.1084   2.6798   1.1226 -0.8287454E-01 1.577553 
1 1 1   12   42   11 o   2.9039   0.8107   0.0484   0.0765   0.1478   0.1104  -0.0436   0.1062   3.5503   1.2490   2.2574   1.0341 1.292917 1.621481 
1 1 1   12   42   12 o   2.6625   0.7990   0.0100   0.0807   0.0961   0.1091  -0.0944   0.1201   3.1219   1.2148   2.2030   1.0381 0.9188769 1.597945 
1 1 1   12   42   13 o   3.4851   0.8287   0.1233   0.0761   0.0255   0.1043   0.2346   0.1112   2.6027   1.1168   4.3676   1.2246 -1.764909 1.657344 
1 1 1   12   42   14 o   2.9947   0.8533   0.0699   0.0810   0.1209   0.1134   0.0167   0.1158   3.3354   1.2536   2.6539   1.1580 0.6814978 1.706558 
1 1 1   12   42   15 o   2.5894   0.7832   0.0267   0.0721   0.0250   0.1002   0.0284   0.1038   2.5623   1.0968   2.6165   1.1182 -0.5421829E-01 1.566301 
1 1 1   12   42   16 o   3.5421   0.8373   0.1459   0.0710   0.1847   0.1013   0.1084   0.0995   3.9039   1.1898   3.1803   1.1783 0.7235589 1.674563 
1 1 1   12   42   17 o   2.2906   0.7162  -0.0240   0.0677  -0.0903   0.0954   0.0433   0.0962   1.9329   0.9164   2.6483   1.1009 -0.7153646 1.432387 
1 1 1   12   42   18 o   2.0541   0.6639  -0.0388   0.0615  -0.0369   0.0868  -0.0407   0.0872   2.0616   0.9406   2.0466   0.9373 0.1491570E-01 1.327857 
1 1 1   12   42   19 o   2.6683   0.7519   0.0551   0.0611   0.0807   0.0869   0.0301   0.0860   2.8754   1.0927   2.4613   1.0333 0.4140666 1.503855 
1 1 1   12   42   20 o   2.2694   0.6786   0.0146   0.0542   0.0454   0.0773  -0.0150   0.0759   2.4971   1.0061   2.0418   0.9109 0.4552512 1.357178 
1 1 1   12   42   21 o   2.0845   0.6447  -0.0028   0.0515  -0.0201   0.0734   0.0140   0.0723   1.9759   0.8881   2.1931   0.9349 -0.2171948 1.289466 
1 1 1   12   42   22 o   2.0675   0.6490  -0.0162   0.0536  -0.0395   0.0713   0.0141   0.0814   1.8362   0.8438   2.2988   0.9863 -0.4625870 1.297981 
1 1 1   12   42   23 o   1.9577   0.6216  -0.0241   0.0513   0.0045   0.0734  -0.0514   0.0716   2.1375   0.9272   1.7780   0.8281 0.3594602 1.243129 
1 1 1   12   42   24 o   2.7778   0.6820   0.0660   0.0505   0.1398   0.0762   0.0083   0.0674   3.4666   1.0274   2.0890   0.8970 1.377600 1.363915 
1 1 1   12   42   25 o   2.6494   0.6644   0.0535   0.0487   0.1291   0.0735  -0.0054   0.0649   3.3427   1.0127   1.9562   0.8603 1.386573 1.328791 
1 1 1   12   42   26 f   1.9001   0.6036  -0.0241   0.0489   0.0046   0.0663  -0.0585   0.0724   2.0461   0.8842   1.7542   0.8219 0.2919235 1.207186 
1 1 1   12   43    0 o   1.7512   0.7805   0.0266   0.0798   0.0266   0.0798   0.0266   0.0798   1.7512   1.1038   1.7512   1.1038 0.000000 0.000000 
1 1 1   12   43    1 o   4.3186   0.6358   0.2088   0.0542   0.1676   0.0754   0.2529   0.0779   3.8004   0.9840   4.8368   0.8053 -1.036371 1.271549 
1 1 1   12   43    2 f   2.2470   0.6864   0.0090   0.0565   0.0147   0.0796   0.0032   0.0801   2.2829   0.9773   2.2111   0.9640 0.7174683E-01 1.372737 
1 1 1   12   43    3 o   2.3792   0.7031   0.0277   0.0562   0.0401   0.0789   0.0149   0.0801   2.4685   1.0081   2.2899   0.9804 0.1786640 1.406203 
1 1 1   12   43    4 f   2.0987   0.6577  -0.0247   0.0573   0.0299   0.0812  -0.0790   0.0809   2.4118   1.0076   1.7856   0.8454 0.6261512 1.315307 
1 1 1   12   43    5 o   2.5594   0.7067   0.0458   0.0557   0.0954   0.0779  -0.0060   0.0796   2.9724   1.0488   2.1464   0.9475 0.8259974 1.413392 
1 1 1   12   43    6 o   3.7953   0.6862   0.1669   0.0548   0.1019   0.0771   0.2333   0.0780   3.0386   1.0463   4.5519   0.8880 -1.513376 1.372314 
1 1 1   12   43    7 o   4.1664   0.6669   0.1994   0.0578   0.1091   0.0812   0.2922   0.0823   3.1268   1.0741   5.2060   0.7908 -2.079204 1.333821 
1 1 1   12   43    8 o   2.8977   0.7509   0.0858   0.0573   0.1031   0.0824   0.0695   0.0799   3.0664   1.0790   2.7290   1.0447 0.3374016 1.501872 
1 1 1   12   43    9 o   2.3379   0.7045   0.0177   0.0582   0.0035   0.0821   0.0320   0.0824   2.2367   0.9756   2.4390   1.0166 -0.2023358 1.409050 
1 1 1   12   43   10 o   2.1134   0.6669  -0.0181   0.0579   0.0069   0.0832  -0.0415   0.0806   2.2711   0.9862   1.9557   0.8979 0.3153296 1.333709 
1 1 1   12   43   11 o   4.4981   0.6116   0.2267   0.0530   0.2245   0.0754   0.2289   0.0746   4.4711   0.8738   4.5250   0.8559 -0.5394936E-01 1.223199 
1 1 1   12   43   12 o   3.3488   0.7113   0.1277   0.0529   0.1678   0.0761   0.0899   0.0737   3.7999   0.9909   2.8976   1.0206 0.9022489 1.422506 
1 1 1   12   43   13 o   2.1052   0.6471   0.0028   0.0507   0.0034   0.0705   0.0021   0.0730   2.0939   0.9086   2.1165   0.9216 -0.2261209E-01 1.294203 
1 1 1   12   43   14 o   2.1786   0.6554   0.0139   0.0502   0.0260   0.0697   0.0007   0.0724   2.2576   0.9376   2.0997   0.9161 0.1578975 1.310855 
1 1 1   12   43   15 o   2.0804   0.6369   0.0002   0.0496   0.0269   0.0696  -0.0274   0.0708   2.2639   0.9385   1.8969   0.8611 0.3670435 1.273710 
1 1 1   12   43   16 o   2.6376   0.6787   0.0690   0.0467   0.0819   0.0666   0.0565   0.0654   2.7780   0.9711   2.4971   0.9485 0.2809718 1.357417 
1 1 1   12   43   17 o   2.7761   0.6714   0.0822   0.0451   0.0952   0.0644   0.0698   0.0631   2.9285   0.9568   2.6236   0.9422 0.3049200 1.342876 
1 1 1   12   43   18 o   1.9048   0.5950  -0.0086   0.0445  -0.0116   0.0637  -0.0057   0.0623   1.8942   0.8405   1.9154   0.8424 -0.2119565E-01 1.189952 
1 1 1   12   43   19 o   1.8092   0.5812  -0.0276   0.0459  -0.0334   0.0679  -0.0228   0.0623   1.8204   0.8311   1.7981   0.8127 0.2232790E-01 1.162365 
1 1 1   12   43   20 o   2.3655   0.6313   0.0499   0.0410   0.0401   0.0579   0.0596   0.0580   2.2572   0.8837   2.4737   0.9018 -0.2165501 1.262593 
1 1 1   12   43   21 o   2.2311   0.6906  -0.0021   0.0578  -0.0189   0.0748   0.0228   0.0910   2.0025   0.8984   2.4598   1.0490 -0.4573557 1.381106 
1 1 1   12   44    0 o   2.0481   0.8025   0.0654   0.0672   0.0654   0.0672   0.0654   0.0672   2.0481   1.1349   2.0481   1.1349 0.000000 0.000000 
1 1 1   12   44    1 o   3.9511   0.5952   0.1751   0.0456   0.1679   0.0643   0.1825   0.0646   3.8600   0.8555   4.0421   0.8277 -0.1821275 1.190333 
1 1 1   12   44    2 o   4.9479   0.4939   0.2615   0.0484   0.2977   0.0678   0.2240   0.0691   5.3229   0.6367   4.5728   0.7552 0.7500553 0.9877899 
1 1 1   12   44    3 o   2.7519   0.6934   0.0743   0.0503   0.1135   0.0709   0.0343   0.0715   3.1569   1.0014   2.3468   0.9594 0.8101723 1.386792 
1 1 1   12   44    4 o   2.6765   0.6647   0.0588   0.0503  -0.0130   0.0713   0.1303   0.0711   1.9921   0.8858   3.3608   0.9912 -1.368634 1.329355 
1 1 1   12   44    5 o   3.8030   0.6571   0.1646   0.0495   0.1848   0.0733   0.1475   0.0672   4.0198   0.9295   3.5861   0.9291 0.4336820 1.314225 
1 1 1   12   44    6 o   1.8922   0.6033  -0.0344   0.0502   0.0113   0.0702  -0.0821   0.0717   2.1471   0.9184   1.6373   0.7826 0.5097604 1.206635 
1 1 1   12   44    7 o   2.7709   0.6781   0.0814   0.0460   0.0704   0.0646   0.0928   0.0655   2.6402   0.9529   2.9017   0.9650 -0.2614615 1.356184 
1 1 1   12   44    8 o   2.1539   0.6306   0.0221   0.0447   0.0362   0.0636   0.0083   0.0628   2.2802   0.9151   2.0275   0.8680 0.2527280 1.261283 
1 1 1   12   44    9 f   3.0591   0.6462   0.1055   0.0428   0.0902   0.0604   0.1211   0.0607   2.8565   0.9261   3.2617   0.9015 -0.4052477 1.292431 
1 1 1   12   44   10 o   1.9201   0.5911  -0.0072   0.0437  -0.0374   0.0617   0.0230   0.0618   1.7003   0.7829   2.1399   0.8858 -0.4395704 1.182169 
1 1 1   12   44   11 o   2.5077   0.6358   0.0573   0.0428   0.0193   0.0605   0.0956   0.0606   2.0897   0.8711   2.9257   0.9263 -0.8360171 1.271552 
1 1 1   12   44   12 o   2.2409   0.6116   0.0296   0.0427  -0.0217   0.0616   0.0770   0.0592   1.7935   0.8094   2.6883   0.9172 -0.8948047 1.223288 
1 1 1   12   44   13 o   1.8775   0.5835  -0.0063   0.0425   0.0009   0.0589  -0.0142   0.0613   1.9156   0.8309   1.8394   0.8195 0.7615042E-01 1.167052 
1 1 1   13    1    0 o  519.157   2.8680  2696.36   42.109  2696.36   42.109  2696.36   42.109  519.157   4.0560  519.157   4.0560 0.000000 0.000000 
1 1 1   13    1    1 o  495.995   2.6265  2461.07   26.055  2460.54   36.825  2461.61   36.869  495.941   3.7126  496.049   3.7163 -0.1077881 5.253004 
1 1 1   13    1    2 o  318.138   1.8213  1012.25   11.588  1007.56   16.287  1017.06   16.491  317.391   2.5658  318.884   2.5857 -1.492462 3.642666 
1 1 1   13    1    3 o  203.815   1.8930  416.716   7.5952  408.388   11.775  422.650   9.9393  202.062   2.9137  205.568   2.4175 -3.505600 3.786012 
1 1 1   13    1    4 o  419.011   2.5049  1754.91   20.976  1791.09   30.364  1721.87   29.011  423.138   3.5880  414.884   3.4963 8.253540 5.009796 
1 1 1   13    1    5 o  181.782   1.4906  330.231   5.4058  334.030   7.9493  326.964   7.3730  182.753   2.1749  180.811   2.0389 1.941818 2.981113 
1 1 1   13    1    6 f   30.390   4.2556   9.5278   2.5278   7.3631   3.5759   11.690   3.5739   26.601   6.7161   34.178   5.2283 -7.577217 8.511230 
1 1 1   13    1    7 o  204.860   1.8442  419.158   7.5493  433.315   10.966  406.401   10.409  208.144   2.6342  201.577   2.5818 6.567017 3.688450 
1 1 1   13    1    8 o  377.603   2.0679  1426.08   15.616  1419.74   21.974  1432.56   22.198  376.755   2.9162  378.451   2.9327 -1.695587 4.135784 
1 1 1   13    1    9 o  739.808   3.8034  5476.88   56.276  5484.91   79.720  5468.90   79.452  740.348   5.3840  739.268   5.3737 1.080261 7.606809 
1 1 1   13    1   10 o  134.929   1.3711  182.290   3.6954  188.404   5.1601  175.853   5.2947  137.255   1.8798  132.604   1.9964 4.651443 2.742116 
1 1 1   13    1   11 o  413.600   2.2226  1710.60   18.382  1729.95   26.314  1692.16   25.689  415.884   3.1636  411.316   3.1228 4.567535 4.445266 
1 1 1   13    1   12 o  457.678   2.6468  2097.74   23.987  2077.40   36.504  2113.20   31.821  455.714   4.0051  459.642   3.4615 -3.927460 5.293657 
1 1 1   13    1   13 o  664.447   3.4307  4416.59   45.588  4396.85   64.108  4436.79   64.842  662.946   4.8351  665.949   4.8684 -3.002625 6.861413 
1 1 1   13    1   14 o  591.514   3.0685  3500.00   36.301  3494.08   51.210  3505.97   51.464  591.012   4.3324  592.016   4.3465 -1.003479 6.136953 
1 1 1   13    1   15 o  155.870   1.6938  242.880   5.2775  240.194   7.3261  245.778   7.6088  154.975   2.3636  156.766   2.4268 -1.790863 3.387661 
1 1 1   13    1   16 o  525.679   2.9056  2763.96   30.376  2762.46   40.837  2765.82   45.447  525.527   3.8853  525.831   4.3215 -0.3046265 5.811279 
1 1 1   13    1   17 o  584.922   3.0323  3422.28   35.473  3434.43   50.352  3410.30   49.982  585.953   4.2966  583.892   4.2801 2.060913 6.064634 
1 1 1   13    1   18 o  171.635   1.2897  294.183   4.4229  303.986   6.4269  285.364   6.0961  174.347   1.8431  168.923   1.8044 5.424194 2.579350 
1 1 1   13    1   19 o  393.902   2.5038  1551.93   19.556  1551.97   26.008  1551.89   29.663  393.912   3.3012  393.891   3.7654 0.2130127E-01 5.007615 
1 1 1   13    1   20 f  697.404   3.5831  4866.10   49.977  4871.06   70.755  4861.15   70.603  697.759   5.0702  697.050   5.0644 0.7095337 7.166224 
1 1 1   13    1   21 o  358.602   2.3648  1286.85   16.952  1258.47   24.170  1314.34   23.783  354.706   3.4070  362.498   3.2805 -7.792053 4.729612 
1 1 1   13    1   22 o  364.177   2.0735  1326.50   15.102  1321.57   21.321  1331.47   21.395  363.498   2.9328  364.856   2.9320 -1.358154 4.147036 
1 1 1   13    1   23 o  384.014   1.9706  1474.58   15.132  1492.94   21.666  1457.08   21.143  386.348   2.8039  381.681   2.7697 4.667480 3.941218 
1 1 1   13    1   24 o   98.494   1.4925   97.631   2.8742   94.032   4.5290  100.058   3.7190   96.963   2.3354  100.024   1.8591 -3.061028 2.985000 
1 1 1   13    1   25 o  229.960   1.5482  528.847   7.0851  528.520   9.5554  529.247   10.560  229.882   2.0783  230.037   2.2952 -0.1550903 3.096331 
1 1 1   13    1   26 o  567.261   2.8060  3219.24   31.834  3210.70   44.849  3227.92   45.194  566.504   3.9584  568.019   3.9782 -1.515198 5.612020 
1 1 1   13    1   27 o  318.506   1.7176  1014.89   10.936  1022.94   15.262  1006.39   15.677  319.806   2.3862  317.207   2.4711 2.598877 3.435132 
1 1 1   13    1   28 o  209.214   1.3422  437.724   5.6154  447.239   7.9777  428.381   7.9056  211.467   1.8863  206.960   1.9099 4.506714 2.684368 
1 1 1   13    1   29 o  380.270   1.9414  1446.23   14.763  1461.93   21.090  1431.15   20.672  382.292   2.7584  378.249   2.7326 4.043640 3.882756 
1 1 1   13    1   30 o  383.808   1.9503  1473.57   14.971  1480.09   21.248  1467.15   21.096  384.651   2.7620  382.966   2.7543 1.685089 3.900640 
1 1 1   13    1   31 o  193.583   1.9290  373.490   7.2542  380.746   11.805  369.088   9.1949  195.080   3.0258  192.087   2.3934 2.992371 3.857965 
1 1 1   13    1   32 o   32.695   2.4298   10.802   1.5731   12.117   2.1778   9.3661   2.2747   34.799   3.1292   30.591   3.7180 4.208384 4.859595 
1 1 1   13    1   33 o  207.477   1.2559  431.300   5.1879  438.716   7.0453  422.515   7.6676  209.431   1.6820  205.522   1.8654 3.908875 2.511753 
1 1 1   13    1   34 o   77.161   1.1230   59.657   1.6239   59.851   1.9787   59.256   2.8421   77.358   1.2790   76.965   1.8464 0.3922043 2.246075 
1 1 1   13    1   35 o  221.715   1.3628  491.656   6.0399  488.407   8.3929  495.147   8.6988  220.957   1.8992  222.474   1.9550 -1.516708 2.725642 
1 1 1   13    1   36 o  164.932   1.1465  272.100   3.7815  278.521   5.3700  265.784   5.3259  166.862   1.6091  163.001   1.6337 3.860886 2.293088 
1 1 1   13    1   37 o  181.631   1.2421  329.817   4.5106  340.045   6.4806  320.207   6.2819  184.360   1.7576  178.901   1.7557 5.458603 2.484259 
1 1 1   13    1   38 o  171.564   1.1867  294.473   4.0705  294.058   5.6791  294.911   5.8374  171.441   1.6563  171.687   1.7000 -0.2462769 2.373455 
1 1 1   13    1   39 o  189.475   1.3305  359.430   5.0145  357.704   7.4818  360.839   6.7567  189.055   1.9787  189.896   1.7791 -0.8412933 2.660916 
1 1 1   13    1   40 o   50.286   1.2942   25.256   1.2972   24.706   1.7551   25.918   1.9257   49.686   1.7662   50.887   1.8921 -1.201450 2.588381 
1 1 1   13    1   41 o   83.949   0.9480   70.504   1.5916   69.990   2.2341   71.034   2.2680   83.639   1.3356   84.260   1.3458 -0.6214371 1.896072 
1 1 1   13    1   42 o  116.951   0.9311  136.857   2.1776  137.794   3.0719  135.910   3.0874  117.354   1.3088  116.548   1.3245 0.8059616 1.862102 
1 1 1   13    1   43 o  141.448   1.0832  200.272   3.0638  201.640   4.2970  198.857   4.3696  141.941   1.5137  140.956   1.5500 0.9857178 2.166497 
1 1 1   13    1   44 o   59.221   0.9137   35.036   1.0813   36.807   1.5671   33.426   1.4939   60.648   1.2919   57.795   1.2924 2.852947 1.827438 
1 1 1   13    1   45 o   99.071   0.8145   98.206   1.6138   99.079   2.2900   97.345   2.2747   99.508   1.1507   98.634   1.1531 0.8746490 1.629004 
1 1 1   13    1   46 o   50.489   0.8832   25.507   0.8915   26.532   1.2703   24.513   1.2515   51.488   1.2336   49.490   1.2644 1.998314 1.766474 
1 1 1   13    1   47 o   30.186   1.1948   9.0863   0.7191   8.6228   0.9719   9.6471   1.0690   29.340   1.6563   31.032   1.7225 -1.691704 2.389611 
1 1 1   13    1   48 o   56.148   0.7513   31.602   0.8420   32.596   1.1669   30.522   1.2163   57.072   1.0223   55.224   1.1012 1.847961 1.502581 
1 1 1   13    1   49 o  108.748   0.7696  118.256   1.6705  116.627   2.2842  120.128   2.4494  107.947   1.0580  109.550   1.1179 -1.602722 1.539226 
1 1 1   13    1   50 o   98.250   0.7326   96.635   1.4348   96.765   1.9515   96.482   2.1167   98.325   0.9924   98.174   1.0780 0.1518402 1.465238 
1 1 1   13    1   51 o   52.808   0.6360   27.891   0.6710   27.474   0.9257   28.352   0.9741   52.394   0.8834   53.223   0.9152 -0.8290825 1.271957 
1 1 1   13    1   52 o   62.906   0.6085   39.544   0.7630   38.878   1.0332   40.343   1.1315   62.326   0.8288   63.486   0.8911 -1.159584 1.216998 
1 1 1   13    1   53 o   25.577   0.8903   6.5579   0.4521   6.5667   0.6044   6.5468   0.6813   25.600   1.1805   25.554   1.3330 0.4591751E-01 1.780597 
1 1 1   13    1   54 o   43.008   0.6040   18.438   0.5162   17.834   0.6875   19.219   0.7816   42.206   0.8144   43.810   0.8920 -1.603756 1.207905 
1 1 1   13    1   55 o   41.296   0.5751   17.089   0.4744   17.376   0.6577   16.778   0.6848   41.659   0.7894   40.933   0.8366 0.7266083 1.150188 
1 1 1   13    1   56 o   33.382   0.6023   11.201   0.4007   11.940   0.5580   10.414   0.5759   34.526   0.8081   32.238   0.8932 2.288193 1.204513 
1 1 1   13    1   57 o   8.8374   1.7510   0.8110   0.3190   0.7657   0.4203   0.8725   0.4900   8.5500   2.3748   9.1247   2.5738 -0.5747461 3.501990 
1 1 1   13    1   58 o   58.070   0.4606   33.776   0.5346   33.860   0.7443   33.687   0.7683   58.146   0.6401   57.995   0.6624 0.1516342 0.9211143 
1 1 1   13    1   59 o   16.735   0.7900   2.7313   0.2589   2.4211   0.3281   3.2437   0.4216   15.519   1.0571   17.951   1.1744 -2.432622 1.580064 
1 1 1   13    1   60 o   26.156   0.4507   6.8498   0.2251   6.8317   0.2792   6.8835   0.3802   26.116   0.5346   26.197   0.7257 -0.8068848E-01 0.9013362 
1 1 1   13    1   61 o   9.0572   1.2311   0.8945   0.2072   0.9946   0.2601   0.7210   0.3426   9.9103   1.3123   8.2041   2.0833 1.706144 2.462191 
1 1 1   13    1   62 o   16.449   0.5004   2.7710   0.1509   2.8572   0.1820   2.5811   0.2701   16.882   0.5389   16.016   0.8434 0.8659668 1.000888 
1 1 1   13    1   63 o   9.0576   0.8604   0.8037   0.1518   0.7086   0.1903   0.9701   0.2518   8.3569   1.1389   9.7583   1.2902 -1.401351 1.720899 
1 1 1   13    1   64 o   9.7632   0.8216   0.9422   0.1550   1.0827   0.2616   0.8661   0.1924   10.290   1.2709   9.2366   1.0415 1.053138 1.643160 
1 1 1   13    1   65 o   10.894   0.7209   1.2514   0.1417   1.1027   0.2560   1.3171   0.1701   10.367   1.2347   11.422   0.7447 -1.055602 1.441893 
1 1 1   13    1   66 o   6.9094   1.0574   0.5770   0.1323   0.3444   0.2493   0.6683   0.1561   5.7218   1.8822   8.0970   0.9640 -2.375294 2.114727 
1 1 1   13    1   67 o   11.116   0.5865   1.3169   0.1129   1.1412   0.2164   1.3826   0.1323   10.526   1.0280   11.706   0.5650 -1.179341 1.173045 
1 1 1   13    1   68 o   8.3119   0.7171   0.7563   0.1002   0.6370   0.1980   0.7974   0.1161   7.7612   1.2758   8.8626   0.6553 -1.101349 1.434194 
1 1 1   13    1   69 o   3.0660   0.9456  -0.0044   0.1064   0.0016   0.1719  -0.0081   0.1355   3.2584   1.4164   2.8735   1.2532 0.3848712 1.891231 
1 1 1   13    1   70 o   13.274   0.3888   1.7872   0.1028   1.7452   0.1386   1.8385   0.1532   13.109   0.5287   13.438   0.5701 -0.3293056 0.7775124 
1 1 1   13    1   71 o   3.7871   0.8797   0.1597   0.0779   0.1069   0.1326   0.1876   0.0963   3.4833   1.3426   4.0908   1.1371 -0.6075366 1.759444 
1 1 1   13    1   72 o   10.229   0.3506   1.0419   0.0655   1.0049   0.0775   1.1342   0.1225   9.9598   0.3891   10.497   0.5833 -0.5374880 0.7011440 
1 1 1   13    1   73 o   5.8814   0.7242   0.3888   0.0828   0.4149   0.1258   0.3688   0.1100   5.9829   1.0922   5.7798   0.9513 0.2030993 1.448372 
1 1 1   13    1   74 o   6.3339   0.6327   0.4318   0.0793   0.5189   0.1230   0.3699   0.1037   6.8679   0.8956   5.7999   0.8939 1.068033 1.265368 
1 1 1   13    1   75 o   3.2588   0.8554   0.1149   0.0738   0.1141   0.1152   0.1154   0.0960   3.2866   1.2554   3.2311   1.1621 0.5551481E-01 1.710756 
1 1 1   13    1   76 o   3.9609   0.8072   0.1830   0.0660   0.2187   0.1071   0.1610   0.0839   4.2272   1.2070   3.6946   1.0721 0.5326111 1.614392 
1 1 1   13    1   77 f   2.9613   0.8266   0.0748   0.0691   0.1088   0.1185   0.0572   0.0851   3.2603   1.2668   2.6623   1.0622 0.5980208 1.653247 
1 1 1   13    1   78 o   5.0930   0.5888   0.3031   0.0530   0.2328   0.0900   0.3406   0.0657   4.4665   1.0282   5.7195   0.5740 -1.253065 1.177518 
1 1 1   13    1   79 o   2.2613   0.7109  -0.0101   0.0646  -0.0174   0.0926  -0.0031   0.0902   2.2332   1.0008   2.2894   1.0099 -0.5617833E-01 1.421822 
1 1 1   13    1   80 o   4.0133   0.6817   0.1871   0.0551   0.1355   0.0779   0.2389   0.0780   3.4134   1.0438   4.6131   0.8770 -1.199731 1.363323 
1 1 1   13    2    0 o   95.130   1.8153   90.702   4.8766   90.702   4.8766   90.702   4.8766   95.130   2.5672   95.130   2.5672 0.000000 0.000000 
1 1 1   13    2    1 o  334.555   1.8514  1119.69   12.381  1112.64   17.772  1126.33   17.259  333.532   2.6642  335.579   2.5715 -2.047333 3.702768 
1 1 1   13    2    2 o  322.123   1.9519  1037.65   12.506  1039.57   18.698  1036.10   16.822  322.389   2.9000  321.856   2.6133 0.5323181 3.903747 
1 1 1   13    2    3 o  462.447   2.4671  2139.18   22.818  2148.89   32.396  2129.62   32.144  463.488   3.4948  461.405   3.4833 2.082886 4.934253 
1 1 1   13    2    4 o  314.093   1.8045  986.686   11.335  983.808   15.960  989.615   16.103  313.631   2.5443  314.555   2.5596 -0.9240112 3.609027 
1 1 1   13    2    5 o  344.662   1.9415  1188.12   13.383  1192.18   18.969  1184.10   18.884  345.248   2.7471  344.076   2.7441 1.171478 3.882905 
1 1 1   13    2    6 o  854.740   4.3793  7310.12   74.842  7405.19  107.407  7220.40  104.343  860.133   6.2436  849.347   6.1426 10.78680 8.758650 
1 1 1   13    2    7 o  139.202   1.5389  193.976   4.2593  192.054   6.3622  195.538   5.7338  138.575   2.2956  139.828   2.0503 -1.253006 3.077886 
1 1 1   13    2    8 o  787.956   4.0474  6213.18   63.783  6205.01   90.076  6221.39   90.329  787.437   5.7196  788.475   5.7281 -1.037903 8.094719 
1 1 1   13    2    9 o  480.828   3.1648  2314.03   29.838  2318.61   38.590  2307.23   47.053  481.440   4.0078  480.217   4.8991 1.222656 6.329591 
1 1 1   13    2   10 o  453.289   2.4167  2055.18   21.909  2055.65   30.985  2054.71   30.983  453.341   3.4174  453.237   3.4180 0.1037903 4.833331 
1 1 1   13    2   11 o  498.902   2.6294  2488.37   26.223  2450.31   36.421  2529.35   37.788  494.944   3.6793  502.860   3.7573 -7.916687 5.258736 
1 1 1   13    2   12 o  295.195   1.7482  871.688   10.317  879.230   14.428  863.797   14.759  296.503   2.4330  293.888   2.5109 2.614777 3.496332 
1 1 1   13    2   13 o  536.100   2.8039  2874.25   30.058  2903.99   42.970  2845.75   42.062  538.815   3.9874  533.385   3.9430 5.429504 5.607718 
1 1 1   13    2   14 o  193.294   1.4406  373.636   5.5691  371.840   7.8400  375.465   7.9123  192.825   2.0329  193.763   2.0418 -0.9377441 2.881246 
1 1 1   13    2   15 o  312.042   1.9293  974.030   12.015  977.128   16.476  970.511   17.559  312.573   2.6355  311.510   2.8184 1.062531 3.858660 
1 1 1   13    2   16 o  797.067   4.0804  6356.49   65.046  6340.47   91.690  6372.72   92.290  796.057   5.7590  798.077   5.7820 -2.020386 8.160775 
1 1 1   13    2   17 o  553.851   2.8857  3067.08   31.954  3114.42   45.921  3022.65   44.491  557.991   4.1149  549.711   4.0467 8.280273 5.771343 
1 1 1   13    2   18 o  1005.63   5.4045 10114.10  107.986 10203.11  162.604 10043.87  144.436  1009.53   8.0535  1001.73   7.2093 7.794617 10.80890 
1 1 1   13    2   19 o  476.090   3.0404  2266.46   28.879  2280.95   42.412  2253.93   39.434  477.503   4.4410  474.678   4.1538 2.825287 6.080789 
1 1 1   13    2   20 o  382.315   2.0615  1461.87   15.763  1468.24   22.376  1455.58   22.209  383.142   2.9200  381.487   2.9108 1.655457 4.123048 
1 1 1   13    2   21 o  114.420   1.6068  130.829   3.5683  131.377   5.8003  130.495   4.5260  114.611   2.5304  114.229   1.9811 0.3819275 3.213695 
1 1 1   13    2   22 o  207.036   1.9912  428.571   8.2433  435.828   11.813  421.682   11.509  208.744   2.8294  205.329   2.8026 3.415115 3.982468 
1 1 1   13    2   23 f  238.778   1.7762  569.740   8.4543  576.296   12.509  564.226   11.471  240.040   2.6055  237.516   2.4148 2.524139 3.552477 
1 1 1   13    2   24 o  166.995   1.6565  278.840   5.5160  279.877   8.1298  277.955   7.5087  167.282   2.4300  166.708   2.2520 0.5735931 3.313072 
1 1 1   13    2   25 o  692.819   3.8313  4805.27   53.073  4725.80   75.530  4882.77   74.591  687.151   5.4959  698.487   5.3395 -11.33508 7.662523 
1 1 1   13    2   26 o  458.691   2.4109  2104.72   22.117  2106.93   31.279  2102.52   31.279  458.932   3.4078  458.451   3.4113 0.4810181 4.821837 
1 1 1   13    2   27 o  367.980   2.1906  1354.55   16.122  1358.24   22.755  1350.83   22.846  368.483   3.0876  367.477   3.1084 1.006744 4.381280 
1 1 1   13    2   28 o  257.083   1.9657  659.576   10.057  646.418   13.501  675.977   15.073  254.213   2.6554  259.953   2.8992 -5.740326 3.931476 
1 1 1   13    2   29 o  634.552   3.2602  4028.67   41.357  3974.51   57.501  4086.71   59.527  630.142   4.5626  638.962   4.6581 -8.820068 6.520313 
1 1 1   13    2   30 o   81.616   1.7216   65.323   2.7281   71.950   4.5173   61.518   3.4228   84.808   2.6633   78.424   2.1822 6.384247 3.443140 
1 1 1   13    2   31 o  445.389   2.5667  1985.26   22.864  1990.05   32.411  1980.52   32.257  445.923   3.6342  444.856   3.6256 1.067719 5.133440 
1 1 1   13    2   32 o   97.733   1.2801   95.307   2.4991  101.127   3.6397   90.115   3.4375  100.549   1.8099   94.917   1.8108 5.631851 2.560228 
1 1 1   13    2   33 o   58.711   1.5022   34.597   1.7538   35.674   2.3788   33.315   2.5958   59.717   1.9917   57.705   2.2492 2.011322 3.004304 
1 1 1   13    2   34 o   70.237   1.1895   50.627   1.6020   54.524   2.0444   44.426   2.5785   73.833   1.3844   66.640   1.9347 7.193504 2.378987 
1 1 1   13    2   35 o  144.318   1.2877  208.533   3.7136  214.729   5.1997  202.084   5.3054  146.509   1.7745  142.127   1.8664 4.382141 2.575367 
1 1 1   13    2   36 f  125.182   1.2245  156.453   3.0566  152.861   4.1458  160.732   4.5243  123.612   1.6769  126.751   1.7847 -3.139091 2.448938 
1 1 1   13    2   37 o  113.314   1.1980  128.596   2.7122  133.203   3.7980  123.802   3.8743  115.388   1.6457  111.239   1.7414 4.149178 2.396050 
1 1 1   13    2   38 o  117.755   1.1844  138.777   2.7752  139.163   3.7429  138.307   4.1358  117.939   1.5868  117.570   1.7589 0.3694153 2.368886 
1 1 1   13    2   39 o  167.859   1.2300  281.949   4.1277  281.507   5.7574  282.416   5.9208  167.725   1.7163  167.992   1.7622 -0.2674561 2.459923 
1 1 1   13    2   40 o   13.824   3.5199   1.4800   1.2942   2.4027   1.8098   0.5146   1.8513   15.683   5.0697   11.965   4.8842 3.717555 7.039717 
1 1 1   13    2   41 o   66.786   1.1350   44.637   1.5156   44.543   2.1178   44.735   2.1700   66.715   1.5872   66.857   1.6229 -0.1422272 2.269997 
1 1 1   13    2   42 o   93.289   0.9984   87.127   1.8613   85.994   2.6773   88.188   2.5894   92.700   1.4440   93.878   1.3791 -1.177986 1.996792 
1 1 1   13    2   43 o  142.650   1.0529  203.595   3.0029  200.991   4.1842  206.362   4.3121  141.711   1.4763  143.590   1.5015 -1.878860 2.105746 
1 1 1   13    2   44 o   87.046   0.8735   75.872   1.5185   74.778   2.1993   76.870   2.0991   86.444   1.2721   87.648   1.1975 -1.204170 1.747030 
1 1 1   13    2   45 o   68.262   0.8759   46.621   1.1926   46.774   1.7538   46.489   1.6265   68.364   1.2827   68.159   1.1931 0.2049103 1.751844 
1 1 1   13    2   46 o   91.880   0.8197   84.488   1.5057   84.336   2.1587   84.632   2.1011   91.799   1.1758   91.962   1.1424 -0.1625519 1.639358 
1 1 1   13    2   47 o   67.955   0.7852   46.190   1.0668   47.184   1.5333   45.256   1.4851   68.664   1.1165   67.247   1.1042 1.417114 1.570317 
1 1 1   13    2   48 o   50.148   0.8191   25.158   0.8203   24.916   1.1274   25.429   1.1959   49.893   1.1298   50.402   1.1863 -0.5088081 1.638267 
1 1 1   13    2   49 o  101.684   0.7737  103.440   1.5730  105.580   2.2624  101.438   2.1884  102.700   1.1015  100.667   1.0870 2.033180 1.547485 
1 1 1   13    2   50 o   33.768   0.9272   11.437   0.6246   11.651   0.8574   11.195   0.9116   34.107   1.2570   33.428   1.3635 0.6786652 1.854494 
1 1 1   13    2   51 f   38.330   0.7836   14.657   0.5986   14.086   0.8080   15.352   0.8914   37.507   1.0771   39.153   1.1383 -1.645947 1.567121 
1 1 1   13    2   52 f   63.467   0.6226   40.327   0.7893   40.453   1.0896   40.189   1.1449   63.573   0.8570   63.362   0.9035 0.2111015 1.245263 
1 1 1   13    2   53 o   33.103   0.7607   10.964   0.5015   10.830   0.6769   11.126   0.7467   32.882   1.0293   33.324   1.1203 -0.4420128 1.521355 
1 1 1   13    2   54 o   27.669   0.8530   7.6564   0.4707   7.4404   0.6383   7.9138   0.6969   27.244   1.1715   28.093   1.2403 -0.8491325 1.706092 
1 1 1   13    2   55 o   31.654   0.7233   10.091   0.4550   10.566   0.6191   9.5325   0.6711   32.473   0.9532   30.835   1.0882 1.637796 1.446639 
1 1 1   13    2   56 o   20.626   0.9612   4.2764   0.3961   4.2843   0.5477   4.2679   0.5734   20.649   1.3263   20.604   1.3915 0.4458237E-01 1.922375 
1 1 1   13    2   57 o   27.967   0.6574   7.8726   0.3640   8.0717   0.4853   7.6165   0.5505   28.378   0.8551   27.555   0.9988 0.8233566 1.314836 
1 1 1   13    2   58 o   44.499   0.5040   19.839   0.4484   19.947   0.6444   19.737   0.6243   44.615   0.7222   44.382   0.7033 0.2332039 1.008075 
1 1 1   13    2   59 o   33.564   0.4458   11.295   0.2932   11.324   0.3789   11.253   0.4631   33.624   0.5634   33.504   0.6911 0.1200943 0.8916242 
1 1 1   13    2   60 o   33.713   0.4142   11.427   0.2774   11.740   0.3743   11.047   0.4133   34.231   0.5467   33.196   0.6225 1.034885 0.8284816 
1 1 1   13    2   61 o   19.055   0.5479   3.6834   0.2001   3.7773   0.2513   3.5209   0.3307   19.403   0.6475   18.707   0.8839 0.6966095 1.095729 
1 1 1   13    2   62 o   11.570   0.7688   1.3380   0.1722   1.2935   0.2162   1.4152   0.2848   11.324   0.9546   11.815   1.2053 -0.4909649 1.537559 
1 1 1   13    2   63 o   22.558   0.3227   5.1424   0.1203   5.1744   0.1363   5.0297   0.2558   22.735   0.2999   22.382   0.5715 0.3529530 0.6454225 
1 1 1   13    2   64 o   18.556   0.3523   3.5355   0.1076   3.5989   0.1221   3.3156   0.2275   18.956   0.3222   18.156   0.6266 0.7999115 0.7045622 
1 1 1   13    2   65 o   14.603   0.5487   2.1852   0.1484   2.0767   0.2620   2.2364   0.1801   14.301   0.9161   14.905   0.6041 -0.6035328 1.097363 
1 1 1   13    2   66 o   18.290   0.3995   3.3766   0.1324   3.3521   0.2458   3.3867   0.1571   18.215   0.6747   18.365   0.4278 -0.1496716 0.7989022 
1 1 1   13    2   67 o   6.1510   1.0362   0.3698   0.1243   0.6315   0.2147   0.2378   0.1525   7.5937   1.4660   4.7082   1.4649 2.885458 2.072477 
1 1 1   13    2   68 o   15.727   0.3487   2.6124   0.1003   2.1916   0.1747   2.8194   0.1225   14.706   0.5939   16.749   0.3658 -2.042839 0.6974964 
1 1 1   13    2   69 o   18.428   0.2722   3.3535   0.0907   3.5763   0.1720   3.2677   0.1067   18.817   0.4571   18.039   0.2959 0.7779102 0.5444888 
1 1 1   13    2   70 o   16.905   0.2283   2.9739   0.0572   2.7292   0.1378   3.0248   0.0629   16.436   0.4193   17.375   0.1809 -0.9396915 0.4566216 
1 1 1   13    2   71 o   10.125   0.4102   1.1346   0.0739   0.8395   0.1288   1.2797   0.0903   9.0016   0.7155   11.249   0.4014 -2.247214 0.8203798 
1 1 1   13    2   72 o   7.7061   0.5441   0.6712   0.0720   0.5292   0.1345   0.7284   0.0853   6.9778   0.9635   8.4343   0.5059 -1.456470 1.088246 
1 1 1   13    2   73 o   3.4783   0.8805   0.1327   0.0713   0.1541   0.1396   0.1251   0.0830   3.6570   1.3865   3.2996   1.0859 0.3574049 1.761088 
1 1 1   13    2   74 f   3.7231   0.9027   0.1684   0.0832   0.1185   0.1298   0.2033   0.1084   3.3759   1.3229   4.0703   1.2287 -0.6944602 1.805467 
1 1 1   13    2   75 o   2.1032   0.6894  -0.0599   0.0697  -0.0241   0.0959  -0.1000   0.1014   2.2355   1.0094   1.9709   0.9394 0.2645380 1.378871 
1 1 1   13    2   76 o   5.0887   0.6745   0.2981   0.0649   0.2650   0.1034   0.3196   0.0833   4.7190   1.1121   5.4584   0.7635 -0.7393808 1.348919 
1 1 1   13    2   77 o   5.3218   0.5482   0.3022   0.0580   0.3236   0.0882   0.2860   0.0769   5.4711   0.8060   5.1724   0.7434 0.2987032 1.096460 
1 1 1   13    2   78 o   3.0463   0.7786   0.0937   0.0632   0.0483   0.0881   0.1417   0.0906   2.6157   1.0663   3.4770   1.1348 -0.8613427 1.557133 
1 1 1   13    2   79 o   4.3725   0.6378   0.2163   0.0539   0.2002   0.0753   0.2333   0.0773   4.1891   0.9233   4.5558   0.8802 -0.3666387 1.275628 
1 1 1   13    2   80 o   2.0561   0.6464  -0.0121   0.0531  -0.0081   0.0807  -0.0152   0.0704   2.1461   0.9498   1.9662   0.8772 0.1799206 1.292894 
1 1 1   13    3    0 o  529.169   2.9234  2801.26   43.749  2801.26   43.749  2801.26   43.749  529.169   4.1343  529.169   4.1343 0.000000 0.000000 
1 1 1   13    3    1 o  340.698   2.0900  1159.29   14.192  1141.51   19.218  1180.62   21.046  337.831   2.8444  343.565   3.0630 -5.733582 4.179974 
1 1 1   13    3    2 o  271.729   1.5720  738.038   8.5402  753.083   12.282  723.956   11.883  274.408   2.2379  269.049   2.2084 5.358612 3.144081 
1 1 1   13    3    3 o  181.082   1.3570  328.106   4.9085  331.623   6.7951  324.267   7.0983  182.098   1.8658  180.066   1.9710 2.031784 2.714037 
1 1 1   13    3    4 o  376.015   2.0776  1413.93   15.623  1428.69   22.286  1399.66   21.907  377.944   2.9483  374.086   2.9280 3.858307 4.155214 
1 1 1   13    3    5 o   67.127   2.4880   44.765   3.3163   47.535   5.0577   42.675   4.3923   68.936   3.6684   65.319   3.3622 3.617096 4.976089 
1 1 1   13    3    6 o  194.591   1.5998  378.259   6.2181  386.938   9.0635  370.541   8.5466  196.697   2.3039  192.485   2.2201 4.212067 3.199503 
1 1 1   13    3    7 o  498.822   2.6390  2488.46   26.324  2514.00   37.623  2463.96   36.845  501.329   3.7523  496.316   3.7118 5.012970 5.278013 
1 1 1   13    3    8 o  248.551   1.7952  617.854   8.9238  615.635   12.617  620.076   12.623  248.105   2.5428  248.998   2.5348 -0.8933563 3.590356 
1 1 1   13    3    9 o  935.913   4.7860  8766.08   89.582  8818.73  127.447  8714.68  125.942  938.688   6.7886  933.138   6.7483 5.549622 9.572077 
1 1 1   13    3   10 o  283.175   1.8369  801.948   10.403  793.907   14.669  810.084   14.756  281.747   2.6032  284.603   2.5923 -2.856232 3.673842 
1 1 1   13    3   11 o  513.944   2.7769  2642.80   28.532  2612.43   40.797  2671.89   39.917  511.051   3.9915  516.838   3.8617 -5.787079 5.553787 
1 1 1   13    3   12 f  396.182   2.0581  1569.60   16.306  1584.61   23.262  1555.10   22.864  398.044   2.9220  394.320   2.8992 3.724304 4.116220 
1 1 1   13    3   13 o  268.302   1.5348  719.917   8.2356  721.097   11.641  718.736   11.653  268.522   2.1676  268.082   2.1733 0.4399719 3.069548 
1 1 1   13    3   14 o  235.836   2.0338  557.755   9.3331  549.728   14.996  562.829   11.924  234.443   3.1983  237.228   2.5131 -2.784775 4.067535 
1 1 1   13    3   15 o  214.265   1.8729  459.351   8.0224  471.964   11.294  446.506   11.397  217.235   2.5996  211.294   2.6970 5.940979 3.745856 
1 1 1   13    3   16 o  542.998   2.8337  2949.02   30.771  2930.44   43.197  2968.17   43.845  541.261   3.9904  544.734   4.0244 -3.472595 5.667402 
1 1 1   13    3   17 o  636.237   3.3939  4056.92   42.918  3981.92   64.065  4117.99   57.808  630.877   5.0774  641.598   4.5050 -10.72089 6.787866 
1 1 1   13    3   18 o  204.294   2.0314  417.857   8.2875  408.330   11.972  426.623   11.484  202.054   2.9626  206.533   2.7801 -4.478683 4.062771 
1 1 1   13    3   19 o  842.524   4.4113  7105.94   74.281  7147.66  103.295  7061.26  106.895  845.100   6.1114  839.949   6.3632 5.151062 8.822679 
1 1 1   13    3   20 o  508.287   2.8692  2585.54   29.144  2611.93   40.541  2557.32   41.926  510.976   3.9670  505.597   4.1462 5.378998 5.738336 
1 1 1   13    3   21 o  322.191   1.9734  1038.70   12.523  1040.72   16.354  1035.83   19.471  322.575   2.5349  321.806   3.0253 0.7693787 3.946875 
1 1 1   13    3   22 o  200.467   1.7687  401.915   7.0459  402.142   10.581  401.734   9.4441  200.516   2.6385  200.418   2.3561 0.9799194E-01 3.537383 
1 1 1   13    3   23 o  300.389   1.9940  903.691   11.909  913.662   16.046  891.464   17.770  302.240   2.6545  298.538   2.9761 3.701477 3.987941 
1 1 1   13    3   24 o  481.410   2.5246  2318.25   24.305  2308.75   34.124  2328.04   34.628  480.409   3.5515  482.410   3.5890 -2.000671 5.049206 
1 1 1   13    3   25 o  435.942   2.3034  1900.66   20.078  1883.86   28.036  1918.35   28.768  433.966   3.2303  437.918   3.2846 -3.952484 4.606869 
1 1 1   13    3   26 o  185.539   1.3620  344.238   5.0492  343.134   6.9825  345.447   7.3101  185.228   1.8848  185.850   1.9667 -0.6221313 2.724027 
1 1 1   13    3   27 o  271.738   1.6350  738.684   8.8638  736.864   12.992  740.268   12.124  271.423   2.3933  272.053   2.2282 -0.6300964 3.269979 
1 1 1   13    3   28 o  494.401   2.5729  2445.24   25.435  2424.08   35.524  2467.50   36.433  492.209   3.6086  496.593   3.6683 -4.383728 5.145755 
1 1 1   13    3   29 o  327.422   1.8757  1073.62   12.238  1087.21   16.674  1057.75   18.019  329.676   2.5289  325.169   2.7707 4.506836 3.751299 
1 1 1   13    3   30 o  316.935   1.7318  1004.84   10.977  1008.86   15.491  1000.79   15.557  317.572   2.4390  316.298   2.4592 1.274323 3.463589 
1 1 1   13    3   31 o  235.042   1.5326  552.332   7.1338  550.489   9.4427  554.783   10.888  234.591   2.0126  235.494   2.3118 -0.9025116 3.065146 
1 1 1   13    3   32 o  226.786   1.3599  513.638   6.1578  528.569   9.0177  500.594   8.4289  229.867   1.9615  223.704   1.8839 6.162674 2.719699 
1 1 1   13    3   33 o  182.844   1.2359  334.261   4.5178  340.297   6.4930  328.597   6.2902  184.443   1.7602  181.245   1.7353 3.197830 2.471705 
1 1 1   13    3   34 o  145.449   1.0716  211.605   3.1152  211.507   4.3270  211.711   4.4885  145.415   1.4878  145.484   1.5426 -0.6863403E-01 2.143166 
1 1 1   13    3   35 o  198.390   1.3165  394.519   5.1739  399.391   6.8820  388.186   7.8464  199.808   1.7221  196.972   1.9918 2.835953 2.633041 
1 1 1   13    3   36 o   32.018   2.6670   10.233   1.7044   9.5765   2.3253   10.996   2.5057   30.912   3.7612   33.124   3.7823 -2.212065 5.334067 
1 1 1   13    3   37 o  195.661   1.3714  382.224   5.3509  372.528   7.2549  393.791   7.9240  192.950   1.8800  198.372   1.9973 -5.422089 2.742888 
1 1 1   13    3   38 o  140.767   1.3086  197.656   3.6135  201.546   5.7218  195.076   4.6604  141.906   2.0161  139.628   1.6689 2.277664 2.617177 
1 1 1   13    3   39 o   74.220   1.1499   55.160   1.7027   55.683   2.3333   54.565   2.4902   74.598   1.5639   73.842   1.6862 0.7562408 2.299830 
1 1 1   13    3   40 o  220.070   1.4429  484.819   6.3494  481.427   8.8813  488.364   9.0809  219.285   2.0251  220.855   2.0558 -1.570160 2.885710 
1 1 1   13    3   41 o   51.875   1.2850   26.928   1.3312   24.972   1.8607   28.978   1.9054   49.945   1.8627   53.805   1.7707 -3.859966 2.570044 
1 1 1   13    3   42 o  101.455   0.9642  102.898   1.9552  100.295   2.7058  105.743   2.8283  100.114   1.3514  102.796   1.3757 -2.681892 1.928386 
1 1 1   13    3   43 o   52.647   1.1446   27.756   1.2048   28.295   1.6952   27.206   1.7126   53.165   1.5943   52.130   1.6426 1.034470 2.289136 
1 1 1   13    3   44 o  127.126   0.9905  161.708   2.5179  164.504   3.6003  159.031   3.5227  128.201   1.4042  126.051   1.3973 2.149803 1.980954 
1 1 1   13    3   45 o   48.140   1.1407   23.154   1.0953   22.541   1.4870   23.880   1.6193   47.447   1.5670   48.833   1.6580 -1.385872 2.281342 
1 1 1   13    3   46 o  115.393   0.9611  133.317   2.2179  134.929   3.1275  131.685   3.1458  116.096   1.3470  114.689   1.3715 1.406540 1.922283 
1 1 1   13    3   47 o   72.742   0.9029   53.095   1.3083   54.544   1.7870   51.422   1.9207   73.817   1.2104   71.666   1.3400 2.151054 1.805764 
1 1 1   13    3   48 o   48.499   0.9840   23.556   0.9536   23.525   1.3191   23.589   1.3800   48.468   1.3608   48.531   1.4218 -0.6287766E-01 1.968074 
1 1 1   13    3   49 o   19.588   1.9505   3.8896   0.7505   4.0160   0.9829   3.7129   1.1624   19.986   2.4589   19.190   3.0285 0.7956200 3.901036 
1 1 1   13    3   50 o   48.485   0.8471   23.248   0.8042   22.175   1.0265   24.953   1.2941   47.061   1.0906   49.909   1.2965 -2.848198 1.694195 
1 1 1   13    3   51 o   58.939   0.8098   34.321   0.8985   33.436   1.0921   36.175   1.5808   57.794   0.9448   60.084   1.3155 -2.290459 1.619653 
1 1 1   13    3   52 o   54.319   0.7254   29.496   0.7767   29.237   1.0139   29.863   1.2084   54.038   0.9382   54.600   1.1065 -0.5620766 1.450730 
1 1 1   13    3   53 o   76.624   0.6651   58.679   1.0096   57.947   1.3348   59.658   1.5434   76.074   0.8773   77.175   0.9999 -1.100052 1.330252 
1 1 1   13    3   54 o   31.175   0.7928   9.6982   0.4827   9.5416   0.6170   9.9452   0.7751   30.860   0.9997   31.491   1.2307 -0.6304283 1.585583 
1 1 1   13    3   55 o   38.534   0.7185   14.920   0.5494   15.172   0.7357   14.602   0.8260   38.909   0.9454   38.158   1.0823 0.7508354 1.437073 
1 1 1   13    3   56 o   58.856   0.5388   34.654   0.6328   34.032   0.8639   35.374   0.9297   58.290   0.7410   59.423   0.7823 -1.132519 1.077507 
1 1 1   13    3   57 o   43.423   0.5711   18.886   0.4957   19.657   0.7097   18.152   0.6928   44.288   0.8012   42.557   0.8139 1.730366 1.142117 
1 1 1   13    3   58 o   72.799   0.5243   53.150   0.7630   53.943   1.0673   52.321   1.0913   73.358   0.7274   72.240   0.7553 1.118225 1.048655 
1 1 1   13    3   59 o   30.819   0.5099   9.4234   0.2993   9.2018   0.3684   9.8535   0.5132   30.304   0.6078   31.333   0.8189 -1.029182 1.019831 
1 1 1   13    3   60 o   18.446   0.7210   3.3713   0.2439   3.2901   0.2901   3.5673   0.4506   18.098   0.8014   18.794   1.1988 -0.6955528 1.442015 
1 1 1   13    3   61 o   21.641   0.5345   4.7707   0.2172   4.9022   0.2670   4.5131   0.3735   22.107   0.6038   21.175   0.8820 0.9321880 1.068944 
1 1 1   13    3   62 o   7.7371   1.3010   0.6702   0.2003   0.7900   0.2505   0.4575   0.3337   8.7960   1.4238   6.6783   2.1777 2.117721 2.601901 
1 1 1   13    3   63 o   8.3411   1.1170   0.7335   0.1743   0.7381   0.2171   0.7251   0.2925   8.4991   1.2772   8.1830   1.8329 0.3161535 2.233967 
1 1 1   13    3   64 o   8.5312   1.0402   0.7971   0.1656   0.9147   0.2153   0.6269   0.2592   9.4669   1.1372   7.5955   1.7421 1.871404 2.080429 
1 1 1   13    3   65 o   7.0607   0.9267   0.5290   0.1271   0.5974   0.1761   0.4547   0.1834   7.6305   1.1542   6.4908   1.4501 1.139653 1.853322 
1 1 1   13    3   66 o   3.5285   1.0469  -0.0089   0.1383  -0.2694   0.2298   0.1390   0.1732   2.9576   1.4106   4.0993   1.5472 -1.141750 2.093732 
1 1 1   13    3   67 o   9.8674   0.6453   1.0036   0.1208   0.9892   0.2053   1.0113   0.1494   9.7700   1.0506   9.9647   0.7495 -0.1946783 1.290576 
1 1 1   13    3   68 o   12.668   0.4583   1.6090   0.1115   1.7187   0.1883   1.5496   0.1385   12.969   0.7258   12.368   0.5598 0.6006918 0.9166183 
1 1 1   13    3   69 o   11.723   0.4416   1.4317   0.0926   1.3329   0.1723   1.4718   0.1098   11.378   0.7571   12.067   0.4549 -0.6896324 0.8832369 
1 1 1   13    3   70 o   12.126   0.3626   1.5611   0.0763   1.3563   0.1460   1.6379   0.0894   11.503   0.6347   12.749   0.3507 -1.246459 0.7251166 
1 1 1   13    3   71 o   2.7883   0.8612   0.0080   0.0873  -0.0317   0.1548   0.0265   0.1057   2.8712   1.2903   2.7054   1.1409 0.1657820 1.722410 
1 1 1   13    3   72 o   6.1439   0.6766   0.4341   0.0711   0.3760   0.1307   0.4585   0.0846   5.6538   1.1934   6.6340   0.6379 -0.9802184 1.353169 
1 1 1   13    3   73 o   3.2431   0.8836   0.0938   0.0761   0.1665   0.1370   0.0614   0.0915   3.7412   1.3836   2.7450   1.0993 0.9962661 1.767123 
1 1 1   13    3   74 o   2.4418   0.7628  -0.0010   0.0732  -0.0608   0.1244   0.0306   0.0906   2.3747   1.1002   2.5089   1.0570 -0.1341527 1.525684 
1 1 1   13    3   75 o   3.5299   0.8382   0.1458   0.0691   0.1514   0.1082   0.1419   0.0898   3.5807   1.2387   3.4790   1.1295 0.1016936 1.676315 
1 1 1   13    3   76 o   10.747   0.3306   1.0789   0.0623   0.9753   0.0712   1.4208   0.1293   9.7957   0.3632   11.699   0.5526 -1.903312 0.6612489 
1 1 1   13    3   77 o   2.5336   0.7128   0.0482   0.0558   0.0034   0.0898   0.0764   0.0712   2.3231   1.0166   2.7442   0.9996 -0.4210413 1.425683 
1 1 1   13    3   78 o   2.7185   0.7275   0.0652   0.0572   0.1062   0.0777   0.0165   0.0845   3.0869   1.0506   2.3500   1.0066 0.7368886 1.455059 
1 1 1   13    3   79 o   4.8074   0.5201   0.2465   0.0471   0.1681   0.0630   0.3456   0.0709   3.8704   0.8375   5.7445   0.6168 -1.874082 1.040104 
1 1 1   13    3   80 o   2.4138   0.6800   0.0430   0.0499   0.0209   0.0755   0.0602   0.0666   2.2830   0.9636   2.5445   0.9597 -0.2615511 1.360040 
1 1 1   13    4    0 o  1087.38   5.3129 11832.20  163.385 11832.20  163.385 11832.20  163.385  1087.38   7.5136  1087.38   7.5136 0.000000 0.000000 
1 1 1   13    4    1 o  224.466   1.4642  503.162   6.5630  491.693   8.9909  516.243   9.6021  221.732   2.0274  227.200   2.1131 -5.467361 2.928445 
1 1 1   13    4    2 o  295.452   1.6630  872.536   9.8231  889.386   14.133  856.788   13.663  298.210   2.3696  292.694   2.3340 5.515594 3.326053 
1 1 1   13    4    3 o  228.701   1.5329  522.949   7.0099  529.680   10.038  516.541   9.7939  230.137   2.1808  227.265   2.1547 2.871964 3.065709 
1 1 1   13    4    4 o  455.519   2.4522  2074.81   22.234  2069.00   29.998  2081.89   33.122  454.816   3.2978  456.221   3.6301 -1.405029 4.904364 
1 1 1   13    4    5 o  564.795   2.8286  3190.69   31.949  3174.89   44.905  3206.89   45.467  563.380   3.9853  566.211   4.0150 -2.831055 5.657103 
1 1 1   13    4    6 o  589.407   2.9488  3474.80   34.759  3498.27   49.510  3452.00   48.810  591.369   4.1860  587.446   4.1545 3.922424 5.897647 
1 1 1   13    4    7 f  631.604   3.2818  3990.62   41.455  3976.74   58.356  4004.75   58.900  630.496   4.6278  632.711   4.6546 -2.215393 6.563673 
1 1 1   13    4    8 o  754.419   3.8865  5694.39   58.641  5699.95   83.004  5688.84   82.857  754.786   5.4985  754.051   5.4941 0.7357788 7.772987 
1 1 1   13    4    9 o  900.705   4.6114  8118.27   83.069  8143.37  117.877  8093.51  117.081  902.086   6.5336  899.323   6.5094 2.763428 9.222775 
1 1 1   13    4   10 o  425.641   2.2957  1811.96   19.542  1806.36   27.482  1817.68   27.794  424.977   3.2333  426.306   3.2599 -1.329041 4.591448 
1 1 1   13    4   11 o  669.905   3.4665  4488.02   46.432  4548.67   66.598  4430.65   64.771  674.306   4.9383  665.504   4.8663 8.802002 6.933061 
1 1 1   13    4   12 o  417.429   2.4289  1742.27   20.241  1751.57   29.567  1734.06   27.769  418.475   3.5327  416.383   3.3346 2.092468 4.857892 
1 1 1   13    4   13 f   99.296   1.8766   97.650   3.6182   94.761   4.5647  102.534   5.9348   97.341   2.3447  101.252   2.9307 -3.911102 3.753218 
1 1 1   13    4   14 o  275.190   1.6902  757.724   9.2982  774.369   13.050  740.560   13.252  278.262   2.3448  272.119   2.4350 6.143158 3.380450 
1 1 1   13    4   15 o  421.482   2.1647  1776.48   18.245  1794.25   26.044  1759.36   25.568  423.550   3.0745  419.413   3.0480 4.137024 4.329334 
1 1 1   13    4   16 o  395.754   2.2257  1559.44   17.326  1604.74   27.259  1528.74   22.442  400.549   3.4027  390.960   2.8701 9.588867 4.451473 
1 1 1   13    4   17 o  157.122   1.9599  248.377   6.0617  255.777   7.9665  238.202   9.3418  159.920   2.4908  154.324   3.0267 5.596771 3.919802 
1 1 1   13    4   18 o  554.821   2.7651  3079.30   30.683  3082.31   43.410  3076.30   43.374  555.092   3.9101  554.550   3.9108 0.5418701 5.530202 
1 1 1   13    4   19 o   87.928   1.8594   77.323   3.2698   77.674   4.6430   76.978   4.6057   88.126   2.6343   87.730   2.6250 0.3955078 3.718865 
1 1 1   13    4   20 o  408.929   2.1961  1673.12   17.889  1678.02   24.258  1667.28   26.486  409.590   2.9612  408.269   3.2438 1.321564 4.392140 
1 1 1   13    4   21 o  471.579   2.3759  2224.12   22.405  2248.81   32.002  2200.40   31.379  474.144   3.3747  469.014   3.3452 5.129913 4.751769 
1 1 1   13    4   22 f   96.504   1.6817   93.227   3.2117   93.723   4.2518   92.568   4.9013   96.804   2.1961   96.204   2.5473 0.6003876 3.363306 
1 1 1   13    4   23 o  508.455   2.5410  2586.18   25.839  2582.09   36.408  2590.34   36.676  508.050   3.5831  508.860   3.6037 -0.8101501 5.081922 
1 1 1   13    4   24 o  162.434   1.5012  264.181   4.8247  265.946   6.3846  261.832   7.3665  163.069   1.9576  161.799   2.2764 1.269531 3.002417 
1 1 1   13    4   25 o  117.736   1.5134  139.219   3.5297  143.208   4.7170  134.145   5.3207  119.662   1.9710  115.811   2.2972 3.851189 3.026832 
1 1 1   13    4   26 o  375.939   2.0710  1413.98   15.569  1396.72   22.124  1430.90   21.913  373.665   2.9604  378.212   2.8969 -4.547607 4.141984 
1 1 1   13    4   27 o  462.419   2.4939  2142.70   22.926  2108.98   34.212  2170.18   30.886  459.097   3.7260  465.741   3.3158 -6.643860 4.987743 
1 1 1   13    4   28 o  298.371   1.8432  890.918   10.934  893.952   14.697  887.157   16.362  298.946   2.4581  297.797   2.7471 1.149231 3.686360 
1 1 1   13    4   29 o   60.715   2.0484   36.699   2.3440   37.422   4.0833   36.344   2.8626   61.154   3.3385   60.276   2.3745 0.8783455 4.096872 
1 1 1   13    4   30 o  210.216   1.4346  442.173   6.0160  444.033   8.2256  440.034   8.8213  210.693   1.9520  209.738   2.1029 0.9552307 2.869277 
1 1 1   13    4   31 o  138.514   1.1127  191.962   3.0812  194.544   4.3166  189.279   4.3996  139.465   1.5475  137.563   1.5991 1.901398 2.225327 
1 1 1   13    4   32 o  221.216   1.3291  489.541   5.8800  485.093   8.3121  493.997   8.3191  220.210   1.8873  222.222   1.8718 -2.012482 2.658128 
1 1 1   13    4   33 o   90.263   1.1832   81.524   2.1345   82.238   2.9708   80.763   3.0687   90.672   1.6382   89.854   1.7076 0.8178558 2.366371 
1 1 1   13    4   34 o   77.543   1.0855   59.811   1.6783   64.629   2.4944   55.825   2.2686   80.380   1.5516   74.705   1.5184 5.674744 2.170948 
1 1 1   13    4   35 o  169.152   1.1156  286.470   3.7572  288.828   5.0899  283.647   5.5693  169.921   1.4977  168.384   1.6538 1.537354 2.231168 
1 1 1   13    4   36 o  208.438   1.2300  434.556   5.1134  432.936   6.9724  436.442   7.5218  208.022   1.6759  208.855   1.8007 -0.8328552 2.459911 
1 1 1   13    4   37 o  121.236   1.0586  146.866   2.5587  149.252   3.7856  144.859   3.4719  122.139   1.5497  120.332   1.4426 1.807121 2.117258 
1 1 1   13    4   38 f  109.673   1.0065  120.352   2.2074  118.026   3.1216  122.679   3.1220  108.612   1.4370  110.734   1.4097 -2.121437 2.013009 
1 1 1   13    4   39 o   89.507   0.9965   80.136   1.7836   82.044   2.5462   78.297   2.4993   90.553   1.4059   88.461   1.4127 2.092232 1.993055 
1 1 1   13    4   40 o  266.672   1.6374  712.606   8.7244  705.058   12.579  719.601   12.110  265.300   2.3707  268.043   2.2591 -2.743469 3.274703 
1 1 1   13    4   41 o   78.426   0.9815   61.591   1.5383   59.834   2.1955   63.286   2.1561   77.325   1.4197   79.527   1.3556 -2.201599 1.962908 
1 1 1   13    4   42 o   38.041   1.4446   14.494   1.0976   14.535   1.5957   14.456   1.5120   38.092   2.0946   37.991   1.9900 0.1008720 2.889192 
1 1 1   13    4   43 o   59.443   0.9989   35.361   1.1874   34.755   1.6686   35.982   1.6901   58.927   1.4158   59.959   1.4094 -1.032074 1.997707 
1 1 1   13    4   44 o   58.637   0.9670   34.413   1.1333   34.381   1.5729   34.448   1.6342   58.610   1.3419   58.665   1.3929 -0.5485153E-01 1.934092 
1 1 1   13    4   45 o   70.401   0.9233   49.570   1.2991   47.079   1.8114   52.209   1.8641   68.580   1.3206   72.222   1.2906 -3.641808 1.846518 
1 1 1   13    4   46 o  153.939   1.0555  237.186   3.2471  234.432   4.4913  240.202   4.6999  153.007   1.4677  154.871   1.5174 -1.864288 2.111031 
1 1 1   13    4   47 o   17.084   2.3583   3.0023   0.7891   3.4815   1.1286   2.5441   1.1036   18.597   3.0344   15.571   3.6110 3.026483 4.716686 
1 1 1   13    4   48 o   47.072   0.9139   22.181   0.8598   23.374   1.2281   21.033   1.2040   48.314   1.2710   45.829   1.3135 2.485298 1.827788 
1 1 1   13    4   49 o  100.630   0.7152  101.355   1.4380  101.159   1.9902  101.570   2.0800  100.530   0.9899  100.730   1.0325 -0.1999207 1.430328 
1 1 1   13    4   50 o   99.446   0.6995   98.992   1.3902   98.706   1.9274   99.302   2.0072   99.299   0.9705   99.594   1.0077 -0.2955093 1.399055 
1 1 1   13    4   51 o   80.697   0.6434   65.045   1.0354   63.404   1.4045   66.998   1.5324   79.588   0.8824   81.807   0.9366 -2.219299 1.286769 
1 1 1   13    4   52 o   55.237   0.6276   30.506   0.6914   30.006   0.9401   31.095   1.0206   54.747   0.8586   55.727   0.9157 -0.9803467 1.255247 
1 1 1   13    4   53 o   53.077   0.6017   28.228   0.6364   28.448   0.8651   27.969   0.9393   53.305   0.8115   52.849   0.8887 0.4560928 1.203447 
1 1 1   13    4   54 o   43.446   0.6324   18.931   0.5448   19.092   0.7261   18.725   0.8239   43.662   0.8315   43.230   0.9530 0.4321442 1.264746 
1 1 1   13    4   55 o   44.604   0.5851   19.865   0.5167   19.476   0.6812   20.393   0.7930   44.096   0.7724   45.111   0.8790 -1.015491 1.170104 
1 1 1   13    4   56 o   17.733   1.1942   3.1419   0.4210   3.4493   0.6395   2.9068   0.5593   18.487   1.7296   16.979   1.6470 1.508705 2.388313 
1 1 1   13    4   57 o   22.162   0.8709   4.9287   0.3855   5.1658   0.5631   4.7196   0.5288   22.661   1.2425   21.662   1.2207 0.9984741 1.741769 
1 1 1   13    4   58 o   18.315   1.0135   3.3776   0.3703   3.2429   0.5031   3.5369   0.5471   17.921   1.4037   18.708   1.4623 -0.7868729 2.026982 
1 1 1   13    4   59 f   20.615   0.8296   4.3235   0.3381   4.6049   0.4549   3.9762   0.5054   21.386   1.0635   19.843   1.2734 1.542662 1.659125 
1 1 1   13    4   60 o   11.277   1.2775   1.3033   0.2881   1.2853   0.4072   1.3213   0.4077   11.197   1.8185   11.357   1.7948 -0.1596575 2.555027 
1 1 1   13    4   61 o   15.982   0.8173   2.5899   0.2595   2.9729   0.3714   2.2243   0.3628   17.151   1.0826   14.814   1.2247 2.337442 1.634585 
1 1 1   13    4   62 o   10.250   1.1559   1.1079   0.2274   1.3384   0.3230   0.8813   0.3202   11.436   1.4122   9.0642   1.8304 2.372287 2.311846 
1 1 1   13    4   63 o   21.145   0.5332   4.4984   0.2251   4.8767   0.3257   4.1523   0.3115   21.998   0.7402   20.292   0.7676 1.705500 1.066404 
1 1 1   13    4   64 o   20.799   0.4940   4.3422   0.2048   4.6105   0.3051   4.1222   0.2763   21.377   0.7136   20.221   0.6833 1.156334 0.9879764 
1 1 1   13    4   65 o   10.166   0.8977   1.0592   0.1798   1.3366   0.2673   0.8299   0.2430   11.396   1.1727   8.9366   1.3594 2.459621 1.795350 
1 1 1   13    4   66 o   4.2539   1.1309   0.1285   0.1451  -0.0824   0.2292   0.2697   0.1875   3.4762   1.5657   5.0317   1.6323 -1.555442 2.261800 
1 1 1   13    4   67 o   15.430   0.4138   2.4107   0.1243   2.4067   0.1998   2.4132   0.1588   15.398   0.6489   15.462   0.5136 -0.6359577E-01 0.8275678 
1 1 1   13    4   68 o   6.5187   0.9832   0.4827   0.1238   0.4232   0.1854   0.5307   0.1664   6.0782   1.5260   6.9592   1.2403 -0.8809233 1.966444 
1 1 1   13    4   69 o   3.6848   1.0342   0.1053   0.1107   0.1099   0.1830   0.1026   0.1391   3.8415   1.5479   3.5281   1.3719 0.3134525 2.068369 
1 1 1   13    4   70 o   5.4943   0.9050   0.3709   0.0984   0.2342   0.1685   0.4416   0.1213   4.5289   1.5477   6.4598   0.9385 -1.930903 1.810059 
1 1 1   13    4   71 o   10.226   0.4308   1.1069   0.0816   0.9988   0.1415   1.1608   0.0999   9.7776   0.7235   10.674   0.4679 -0.8967619 0.8616122 
1 1 1   13    4   72 o   6.3668   0.7175   0.5293   0.0757   0.2789   0.1283   0.6632   0.0938   4.7453   1.3094   7.9883   0.5871 -3.243078 1.435007 
1 1 1   13    4   73 o   3.0845   0.8307   0.0959   0.0740   0.0159   0.1297   0.1344   0.0901   2.7670   1.2164   3.4019   1.1315 -0.6349220 1.661340 
1 1 1   13    4   74 o   3.9175   0.7816   0.1870   0.0680   0.1089   0.1018   0.2500   0.0915   3.1943   1.1903   4.6408   1.0133 -1.446437 1.563221 
1 1 1   13    4   75 o   10.439   0.3669   1.0149   0.0623   0.9426   0.0691   1.3294   0.1440   9.6319   0.3585   11.246   0.6403 -1.613954 0.7338384 
1 1 1   13    4   76 o   2.8531   0.7624   0.0795   0.0599   0.0932   0.0832   0.0647   0.0862   2.9736   1.0804   2.7326   1.0760 0.2409599 1.524832 
1 1 1   13    4   77 f   2.8632   0.7189   0.0866   0.0529   0.0554   0.0808   0.1099   0.0699   2.6125   1.0376   3.1139   0.9951 -0.5014222 1.437703 
1 1 1   13    4   78 o   3.1269   0.7633   0.1089   0.0580   0.1096   0.0857   0.1082   0.0787   3.1428   1.1008   3.1109   1.0577 0.3184080E-01 1.526612 
1 1 1   13    4   79 o   4.0017   0.6796   0.1797   0.0529   0.2144   0.0845   0.1572   0.0679   4.2978   1.0008   3.7056   0.9198 0.5921786 1.359274 
1 1 1   13    5    0 o  161.636   1.3314  261.377   6.0850  261.377   6.0850  261.377   6.0850  161.636   1.8829  161.636   1.8829 0.000000 0.000000 
1 1 1   13    5    1 o  302.040   2.0181  912.597   12.179  908.065   17.603  916.759   16.867  301.319   2.9209  302.760   2.7856 -1.440948 4.036248 
1 1 1   13    5    2 o  457.944   2.7192  2097.66   24.905  2098.07   35.199  2097.25   35.244  457.989   3.8427  457.900   3.8484 0.8966064E-01 5.438473 
1 1 1   13    5    3 o  415.197   2.3073  1724.51   19.142  1731.73   26.542  1716.69   27.633  416.105   3.1893  414.290   3.3350 1.814636 4.614569 
1 1 1   13    5    4 o  137.493   1.4818  189.113   4.0735  185.872   5.7994  192.270   5.7230  136.330   2.1270  138.657   2.0637 -2.326859 2.963619 
1 1 1   13    5    5 o  278.469   1.6381  775.377   9.1187  779.982   13.119  771.073   12.684  279.269   2.3488  277.670   2.2839 1.598846 3.276175 
1 1 1   13    5    6 o  103.488   1.5128  107.080   3.1291  101.714   4.3866  112.639   4.4648  100.849   2.1748  106.128   2.1035 -5.278282 3.025665 
1 1 1   13    5    7 o  728.226   3.5928  5305.35   52.327  5304.52   73.959  5306.19   74.044  728.169   5.0784  728.283   5.0834 -0.1141968 7.185532 
1 1 1   13    5    8 o  425.160   2.1994  1807.86   18.702  1814.93   26.518  1800.87   26.378  425.987   3.1126  424.334   3.1082 1.652893 4.398745 
1 1 1   13    5    9 o  221.695   1.7115  491.548   7.5882  488.471   10.750  494.604   10.712  221.003   2.4321  222.387   2.4085 -1.383133 3.422915 
1 1 1   13    5   10 o  1320.57   6.8750 17459.95  181.270 17564.44  264.536 17367.46  248.888  1324.24   9.9882  1316.90   9.4497 7.335083 13.74998 
1 1 1   13    5   11 o  198.506   1.8876  394.459   7.4830  401.878   10.365  386.382   10.815  200.458   2.5853  196.554   2.7511 3.904312 3.775208 
1 1 1   13    5   12 o  101.495   1.7322  103.213   3.5068  100.046   5.1042  106.043   4.8262  100.018   2.5516  102.973   2.3435 -2.954994 3.464485 
1 1 1   13    5   13 o  682.529   3.5244  4660.42   48.109  4676.85   68.281  4644.22   67.794  683.724   4.9933  681.335   4.9751 2.388184 7.048729 
1 1 1   13    5   14 o  272.981   1.6897  745.653   9.2169  755.492   12.815  735.110   13.266  274.848   2.3313  271.114   2.4466 3.734222 3.379434 
1 1 1   13    5   15 o  146.708   1.4009  215.243   4.1104  214.227   5.7909  216.276   5.8354  146.359   1.9783  147.057   1.9841 -0.6981354 2.801836 
1 1 1   13    5   16 o  947.619   5.1066  8979.88   96.111  9074.46  145.053  8905.87  128.322  952.001   7.6183  943.237   6.8022 8.764709 10.21319 
1 1 1   13    5   17 f  219.169   1.6696  480.346   7.3179  489.516   10.414  471.401   10.286  221.236   2.3535  217.103   2.3688 4.132385 3.339226 
1 1 1   13    5   18 o  470.290   2.3807  2211.86   22.387  2189.67   31.281  2235.16   32.054  467.873   3.3429  472.706   3.3905 -4.833130 4.761355 
1 1 1   13    5   19 o   60.560   2.3241   37.353   2.7620   41.621   3.7125   32.062   4.1333   64.507   2.8776   56.614   3.6504 7.893211 4.648278 
1 1 1   13    5   20 o  352.366   1.8599  1241.68   13.106  1254.74   18.683  1229.03   18.391  354.190   2.6374  350.542   2.6233 3.647522 3.719859 
1 1 1   13    5   21 o   46.087   2.6363   21.266   2.4281   21.967   3.4074   20.543   3.4608   46.860   3.6358   45.315   3.8186 1.544994 5.272656 
1 1 1   13    5   22 o  503.234   2.5259  2533.35   25.422  2540.81   36.008  2525.95   35.898  503.972   3.5724  502.495   3.5719 1.476624 5.051805 
1 1 1   13    5   23 o  324.375   1.9193  1051.95   12.354  1048.59   16.462  1056.28   18.694  323.788   2.5420  324.962   2.8764 -1.174896 3.838679 
1 1 1   13    5   24 o  274.428   1.5672  753.323   8.5971  750.550   12.355  755.926   11.971  273.938   2.2550  274.919   2.1771 -0.9809570 3.134497 
1 1 1   13    5   25 o  331.329   1.7493  1098.01   11.591  1093.96   16.298  1102.15   16.488  330.712   2.4640  331.947   2.4836 -1.234589 3.498521 
1 1 1   13    5   26 o   98.769   1.3303   97.573   2.6276   99.303   3.7205   95.851   3.7117   99.643   1.8669   97.896   1.8957 1.747414 2.660643 
1 1 1   13    5   27 o  144.404   1.5348  208.285   4.3436  210.020   6.8787  207.134   5.6017  144.900   2.3736  143.908   1.9463 0.9922943 3.069516 
1 1 1   13    5   28 o  394.882   2.0980  1559.99   16.568  1552.71   23.257  1567.48   23.607  393.949   2.9518  395.815   2.9821 -1.866272 4.195980 
1 1 1   13    5   29 o  243.489   1.4292  593.060   6.9595  595.439   9.7904  590.631   9.8949  243.983   2.0064  242.995   2.0360 0.9879303 2.858488 
1 1 1   13    5   30 o  124.493   1.2588  155.628   3.1133  160.931   4.2106  149.232   4.6241  126.844   1.6598  122.142   1.8929 4.701408 2.517531 
1 1 1   13    5   31 f  144.473   1.1840  208.510   3.4106  205.447   4.6304  212.141   5.0426  143.316   1.6154  145.629   1.7313 -2.313187 2.367924 
1 1 1   13    5   32 o  163.722   1.0988  268.119   3.5966  268.190   5.0163  268.045   5.1594  163.745   1.5317  163.699   1.5759 0.4542542E-01 2.197633 
1 1 1   13    5   33 o   63.187   1.2622   39.956   1.5922   39.708   2.3179   40.177   2.1910   63.001   1.8396   63.374   1.7286 -0.3725319 2.524314 
1 1 1   13    5   34 o   87.739   1.0881   76.435   1.8565   79.417   3.0267   74.637   2.3506   89.097   1.6985   86.381   1.3606 2.716537 2.176297 
1 1 1   13    5   35 f  171.902   1.1421  295.510   3.9148  294.095   5.3271  297.172   5.7726  171.458   1.5535  172.347   1.6747 -0.8888855 2.284267 
1 1 1   13    5   36 o   93.058   0.9912   86.621   1.8444   89.103   2.6225   84.192   2.5944   94.377   1.3894   91.739   1.4140 2.638435 1.982389 
1 1 1   13    5   37 o  105.601   0.8959  111.499   1.8880  110.705   2.5805  112.413   2.7694  105.198   1.2265  106.004   1.3063 -0.8061981 1.791835 
1 1 1   13    5   38 o  128.616   1.0810  165.545   2.7802  163.917   3.9522  167.139   3.9118  127.989   1.5440  129.242   1.5134 -1.253258 2.161969 
1 1 1   13    5   39 o  117.028   1.0356  137.065   2.4235  135.542   3.4466  138.555   3.4085  116.384   1.4807  117.672   1.4483 -1.287842 2.071225 
1 1 1   13    5   40 o   35.083   1.6922   12.387   1.1766   14.434   1.6753   10.394   1.6528   37.961   2.2066   32.205   2.5661 5.756516 3.384402 
1 1 1   13    5   41 o  138.862   1.0701  192.936   2.9695  191.510   4.1125  194.488   4.2923  138.329   1.4865  139.396   1.5396 -1.067108 2.140104 
1 1 1   13    5   42 o  127.360   1.0079  162.347   2.5670  162.333   3.6032  162.361   3.6581  127.355   1.4146  127.364   1.4361 -0.9117126E-02 2.015811 
1 1 1   13    5   43 o   10.964   3.0752   0.6320   1.0083   0.4536   1.4118   0.8179   1.4407   10.552   4.2797   11.375   4.4172 -0.8224211 6.150394 
1 1 1   13    5   44 o   39.391   1.3118   15.539   1.0332   15.147   1.4445   15.950   1.4785   38.883   1.8576   39.900   1.8527 -1.017475 2.623579 
1 1 1   13    5   45 o   50.898   0.9257   25.924   0.9419   27.110   1.3450   24.782   1.3193   52.041   1.2923   49.755   1.3258 2.285580 1.851441 
1 1 1   13    5   46 o   59.812   0.7944   35.829   0.9496   36.694   1.3297   34.928   1.3566   60.550   1.0980   59.073   1.1482 1.477016 1.588736 
1 1 1   13    5   47 o  129.404   0.8356  167.557   2.1612  165.551   2.9950  169.737   3.1216  128.598   1.1645  130.209   1.1987 -1.611328 1.671198 
1 1 1   13    5   48 o   42.657   0.8807   18.160   0.7499   17.271   1.0216   19.199   1.1042   41.529   1.2299   43.785   1.2609 -2.255516 1.761447 
1 1 1   13    5   49 o   77.680   0.6764   60.422   1.0501   61.017   1.4623   59.788   1.5090   78.077   0.9365   77.283   0.9763 0.7936020 1.352800 
1 1 1   13    5   50 o   20.102   1.4950   4.1343   0.5901   4.7977   0.8108   3.3873   0.8605   21.859   1.8547   18.345   2.3452 3.514153 2.990011 
1 1 1   13    5   51 f   35.240   0.8545   12.450   0.6001   12.519   0.8161   12.369   0.8853   35.349   1.1544   35.131   1.2601 0.2181091 1.708919 
1 1 1   13    5   52 f   32.252   0.8537   10.427   0.5483   10.426   0.7415   10.428   0.8143   32.254   1.1494   32.249   1.2625 0.4756927E-02 1.707385 
1 1 1   13    5   53 o   24.509   0.9942   6.0135   0.4842   5.8910   0.6462   6.1703   0.7313   24.230   1.3335   24.789   1.4751 -0.5583115 1.988494 
1 1 1   13    5   54 o   20.406   1.0827   4.1681   0.4386   4.0363   0.5816   4.3419   0.6677   20.039   1.4512   20.772   1.6071 -0.7328396 2.165395 
1 1 1   13    5   55 o   16.732   1.2100   2.8464   0.3997   2.9891   0.5325   2.6624   0.6047   17.229   1.5453   16.235   1.8625 0.9940872 2.420092 
1 1 1   13    5   56 o   40.739   0.6910   16.583   0.5328   16.857   0.9192   16.444   0.6539   40.970   1.1218   40.507   0.8071 0.4629555 1.381980 
1 1 1   13    5   57 o   45.116   0.4980   20.440   0.4482   21.113   0.6190   19.699   0.6500   45.902   0.6742   44.330   0.7332 1.572449 0.9960456 
1 1 1   13    5   58 o   34.787   0.5355   12.189   0.3708   12.840   0.5098   11.456   0.5404   35.785   0.7123   33.789   0.7997 1.995651 1.070907 
1 1 1   13    5   59 o   29.285   0.5226   8.7525   0.2960   9.2371   0.3796   8.0008   0.4727   30.352   0.6253   28.218   0.8376 2.133886 1.045272 
1 1 1   13    5   60 f   9.5785   1.2983   0.9602   0.2352   0.9134   0.3015   1.0330   0.3761   9.3137   1.6801   9.8432   1.9799 -0.5294895 2.596686 
1 1 1   13    5   61 f   6.2641   1.4595   0.3954   0.2091   0.4031   0.2673   0.3833   0.3356   6.2298   1.9396   6.2984   2.1815 -0.6859636E-01 2.919096 
1 1 1   13    5   62 o   14.415   0.6352   2.1442   0.1765   2.2912   0.2264   1.9164   0.2819   15.081   0.7505   13.749   1.0250 1.332006 1.270412 
1 1 1   13    5   63 o   14.619   0.5790   2.2202   0.1628   2.4311   0.2100   1.9029   0.2577   15.537   0.6759   13.701   0.9403 1.835916 1.158010 
1 1 1   13    5   64 o   7.7890   1.0178   0.6506   0.1510   0.6886   0.1959   0.5949   0.2371   8.1875   1.1964   7.3905   1.6470 0.7969451 2.035681 
1 1 1   13    5   65 o   9.3863   0.7849   0.9149   0.1460   1.0009   0.2003   0.8176   0.2131   9.8829   1.0133   8.8896   1.1988 0.9932737 1.569701 
1 1 1   13    5   66 o   8.8048   0.7820   0.8771   0.1217   1.0418   0.1548   0.6106   0.1969   10.113   0.7655   7.4965   1.3639 2.616610 1.563988 
1 1 1   13    5   67 o   9.3045   0.5593   0.8927   0.1034   0.9749   0.1432   0.8033   0.1494   9.7703   0.7331   8.8387   0.8450 0.9315977 1.118674 
1 1 1   13    5   68 o   3.6745   0.9787   0.1210   0.0979   0.1236   0.1350   0.1181   0.1422   3.6740   1.3703   3.6750   1.3977 -0.9710789E-03 1.957365 
1 1 1   13    5   69 o   3.2194   0.9112   0.0628   0.0911   0.0090   0.1266   0.1207   0.1313   2.8408   1.2249   3.5980   1.3494 -0.7572274 1.822414 
1 1 1   13    5   70 f   3.5104   0.9617   0.1035   0.0931   0.1478   0.1557   0.0788   0.1161   3.8605   1.4642   3.1603   1.2473 0.7002499 1.923410 
1 1 1   13    5   71 o   4.1036   0.9387   0.1869   0.0876   0.2704   0.1406   0.1340   0.1119   4.6948   1.3961   3.5124   1.2553 1.182425 1.877464 
1 1 1   13    5   72 o   2.3087   0.7579  -0.0613   0.0831  -0.0644   0.1277  -0.0591   0.1093   2.3933   1.1112   2.2242   1.0309 0.1690881 1.515707 
1 1 1   13    5   73 f   2.4893   0.7900  -0.0152   0.0819  -0.0082   0.1140  -0.0227   0.1178   2.5062   1.1171   2.4724   1.1175 0.3374743E-01 1.580085 
1 1 1   13    5   74 o   2.9567   0.8020   0.0855   0.0675   0.0390   0.1143   0.1103   0.0836   2.7692   1.1780   3.1442   1.0886 -0.3749764 1.603981 
1 1 1   13    5   75 o   8.5732   0.4220   0.7671   0.0720   0.6726   0.1001   0.8685   0.1037   8.0087   0.6249   9.1376   0.5674 -1.128862 0.8440292 
1 1 1   13    5   76 o   5.1911   0.5248   0.2596   0.0466   0.3472   0.1003   0.2355   0.0527   5.6198   0.8921   4.7625   0.5531 0.8573065 1.049633 
1 1 1   13    5   77 o   2.9515   0.7678   0.0750   0.0645   0.1511   0.0933   0.0051   0.0894   3.5737   1.1505   2.3293   1.0170 1.244439 1.535518 
1 1 1   13    5   78 o   2.7945   0.7272   0.0661   0.0568   0.1300   0.0839   0.0120   0.0773   3.3518   1.0921   2.2371   0.9606 1.114669 1.454410 
1 1 1   13    5   79 o   2.2628   0.6693   0.0207   0.0513   0.0444   0.0733  -0.0021   0.0719   2.4514   0.9828   2.0742   0.9089 0.3771346 1.338661 
1 1 1   13    6    0 o  104.040   1.9929  108.488   5.8550  108.488   5.8550  108.488   5.8550  104.040   2.8184  104.040   2.8184 0.000000 0.000000 
1 1 1   13    6    1 o  603.243   3.0117  3639.91   36.335  3622.02   51.109  3658.19   51.665  601.745   4.2467  604.741   4.2717 -2.996033 6.023449 
1 1 1   13    6    2 o  224.620   1.4531  504.486   6.5273  510.585   9.3145  498.602   9.1497  225.954   2.0612  223.286   2.0489 2.667145 2.906240 
1 1 1   13    6    3 o  673.460   3.3387  4537.11   44.970  4538.36   63.626  4535.85   63.569  673.553   4.7232  673.367   4.7202 0.1860962 6.677488 
1 1 1   13    6    4 o  476.188   2.4329  2267.81   23.169  2254.14   32.547  2281.86   32.987  474.733   3.4280  477.642   3.4532 -2.909393 4.865719 
1 1 1   13    6    5 o  519.446   2.6275  2698.76   27.296  2709.67   38.768  2688.04   38.440  520.487   3.7242  518.406   3.7075 2.080811 5.255019 
1 1 1   13    6    6 o  295.688   1.6773  874.391   9.9193  871.751   14.011  877.043   14.045  295.241   2.3728  296.136   2.3714 -0.8949280 3.354656 
1 1 1   13    6    7 o  281.814   2.0141  794.323   11.332  794.774   15.571  793.815   16.523  281.900   2.7617  281.727   2.9325 0.1724243 4.028220 
1 1 1   13    6    8 o  641.750   3.1877  4119.66   40.912  4138.65   58.141  4101.04   57.581  643.214   4.5196  640.286   4.4965 2.928345 6.375321 
1 1 1   13    6    9 o   65.527   2.2924   42.973   3.0025   44.070   4.2098   41.836   4.2834   66.380   3.1710   64.675   3.3115 1.705307 4.584892 
1 1 1   13    6   10 o  1030.77   5.0300 10634.03  103.693 10607.64  146.199 10660.75  147.093  1029.48   7.1006  1032.05   7.1262 -2.570557 10.05994 
1 1 1   13    6   11 o  527.954   2.8482  2788.40   30.047  2782.76   43.410  2793.60   41.632  527.437   4.1152  528.470   3.9389 -1.032898 5.696486 
1 1 1   13    6   12 o  333.159   1.8914  1110.11   12.603  1111.27   17.811  1108.94   17.836  333.334   2.6716  332.985   2.6781 0.3493042 3.782854 
1 1 1   13    6   13 o  336.311   2.2440  1131.10   15.092  1119.86   21.148  1142.77   21.544  334.609   3.1601  338.013   3.1868 -3.403961 4.487981 
1 1 1   13    6   14 o  488.764   2.5878  2389.33   25.294  2409.03   36.062  2370.24   35.487  490.747   3.6741  486.780   3.6451 3.966614 5.175537 
1 1 1   13    6   15 o  370.125   2.4218  1371.90   17.830  1354.49   26.546  1386.21   24.068  367.978   3.6070  372.272   3.2326 -4.293945 4.843524 
1 1 1   13    6   16 o   86.243   1.9547   73.730   3.3355   78.756   5.1736   70.155   4.3633   88.735   2.9152   83.751   2.6049 4.983681 3.909494 
1 1 1   13    6   17 o  362.296   2.0071  1312.71   14.542  1325.08   20.715  1300.70   20.420  363.978   2.8456  360.615   2.8312 3.363800 4.014131 
1 1 1   13    6   18 o  344.715   2.1866  1187.53   15.037  1174.31   20.496  1202.94   22.129  342.641   2.9910  346.788   3.1906 -4.146027 4.373294 
1 1 1   13    6   19 o  312.931   2.5448  974.009   15.746  1015.57   24.384  944.284   20.622  318.617   3.8266  307.245   3.3559 11.37167 5.089691 
1 1 1   13    6   20 o  169.757   1.3073  288.208   4.4381  288.900   6.2490  287.503   6.3042  169.962   1.8384  169.551   1.8591 0.4115295 2.614538 
1 1 1   13    6   21 o  219.717   1.4510  482.849   6.3754  485.417   8.9626  480.219   9.0708  220.308   2.0341  219.125   2.0698 1.183228 2.901994 
1 1 1   13    6   22 o  303.236   1.6561  919.548   10.043  930.601   14.313  908.828   14.095  305.031   2.3461  301.441   2.3380 3.589264 3.312162 
1 1 1   13    6   23 o  547.834   2.7268  3002.42   29.872  2980.79   41.838  3024.90   42.664  545.823   3.8326  549.844   3.8797 -4.020813 5.453501 
1 1 1   13    6   24 o  136.652   1.4818  186.787   4.0490  187.728   5.6807  185.815   5.7728  137.002   2.0732  136.302   2.1176 0.7005310 2.963538 
1 1 1   13    6   25 o   95.923   1.5835   92.274   3.0268   95.363   4.1494   88.761   4.4248   97.644   2.1248   94.202   2.3486 3.442314 3.167090 
1 1 1   13    6   26 o  172.610   1.2742  297.930   4.3982  294.770   6.1529  301.231   6.2893  171.675   1.7920  173.546   1.8120 -1.871078 2.548463 
1 1 1   13    6   27 o  112.051   1.4720  125.779   3.2919  129.214   4.5510  122.010   4.7675  113.659   2.0021  110.443   2.1583 3.215988 2.943906 
1 1 1   13    6   28 o  160.273   1.2292  256.267   3.9315  266.459   5.7940  247.570   5.3523  163.218   1.7749  157.328   1.7010 5.890091 2.458412 
1 1 1   13    6   29 o  316.157   1.7225  1000.02   10.889  997.533   15.249  1002.60   15.556  315.758   2.4146  316.556   2.4571 -0.7979431 3.444930 
1 1 1   13    6   30 o  130.941   1.6832  166.924   4.0098  160.801   4.7263  182.653   7.5746  126.786   1.8639  135.097   2.8034 -8.311584 3.366482 
1 1 1   13    6   31 o  183.606   1.2692  337.293   4.6344  337.857   6.2345  336.596   6.9282  183.781   1.6962  183.431   1.8885 0.3498383 2.538411 
1 1 1   13    6   32 o  285.141   1.5616  813.514   8.9050  816.468   12.654  810.616   12.533  285.653   2.2150  284.629   2.2017 1.024384 3.123115 
1 1 1   13    6   33 f  352.199   1.9549  1242.27   13.718  1236.61   20.284  1247.04   18.622  351.442   2.8859  352.956   2.6380 -1.513702 3.909873 
1 1 1   13    6   34 o   93.757   1.1850   88.014   2.1904   88.357   2.8688   87.533   3.3918   93.981   1.5263   93.534   1.8132 0.4468155 2.370032 
1 1 1   13    6   35 o  155.915   1.0992  243.043   3.4260  248.140   4.9398  238.319   4.7556  157.488   1.5683  154.342   1.5406 3.146713 2.198425 
1 1 1   13    6   36 o   53.080   1.1475   28.194   1.2180   27.601   1.7216   28.788   1.7236   52.521   1.6389   53.639   1.6066 -1.117851 2.295080 
1 1 1   13    6   37 o  131.158   1.1490  173.100   2.9096  168.430   4.7521  175.900   3.6800  129.723   1.8316  132.594   1.3877 -2.870605 2.297958 
1 1 1   13    6   38 o   57.069   0.8435   32.573   0.9626   31.681   1.3496   33.497   1.3734   56.274   1.1991   57.864   1.1867 -1.590115 1.687067 
1 1 1   13    6   39 o  109.219   1.0871  119.383   2.3721  119.289   3.4355  119.468   3.2792  109.176   1.5734  109.262   1.5006 -0.8573151E-01 2.174273 
1 1 1   13    6   40 o   28.808   2.1005   8.3188   1.2069   7.4961   1.6786   9.1991   1.7364   27.331   3.0708   30.284   2.8669 -2.952669 4.201057 
1 1 1   13    6   41 o   43.537   1.3314   18.983   1.1577   20.334   1.6514   17.678   1.6234   45.061   1.8324   42.012   1.9320 3.048805 2.662767 
1 1 1   13    6   42 o  134.391   0.9557  180.593   2.5657  177.574   3.5291  183.977   3.7366  133.203   1.3247  135.579   1.3780 -2.376007 1.911471 
1 1 1   13    6   43 o   99.396   0.8179   98.869   1.6254   99.030   2.2700   98.699   2.3286   99.480   1.1409   99.312   1.1723 0.1681519 1.635882 
1 1 1   13    6   44 o   99.764   0.8016   99.617   1.5991  100.291   2.2436   98.920   2.2798  100.108   1.1206   99.420   1.1466 0.6882095 1.603227 
1 1 1   13    6   45 o   69.359   0.7890   48.112   1.0939   47.134   1.5175   49.171   1.5781   68.626   1.1057   70.092   1.1257 -1.465927 1.577903 
1 1 1   13    6   46 o   55.531   0.8211   30.869   0.9119   31.160   1.2876   30.578   1.2915   55.793   1.1539   55.269   1.1684 0.5241508 1.642160 
1 1 1   13    6   47 o   36.719   1.0121   13.466   0.7422   12.654   1.0181   14.388   1.0842   35.541   1.4322   37.898   1.4305 -2.356434 2.024233 
1 1 1   13    6   48 o   88.289   0.7013   78.032   1.2375   78.173   1.7205   77.881   1.7812   88.373   0.9734   88.205   1.0097 0.1682053 1.402532 
1 1 1   13    6   49 o   81.775   0.6716   66.931   1.0979   66.640   1.5266   67.243   1.5801   81.593   0.9355   81.958   0.9640 -0.3656464 1.343261 
1 1 1   13    6   50 o   40.606   0.7937   16.541   0.6435   17.069   0.8935   15.972   0.9275   41.283   1.0822   39.930   1.1614 1.353081 1.587493 
1 1 1   13    6   51 o   66.521   0.6276   44.325   0.8346   45.122   1.1700   43.498   1.1910   67.132   0.8714   65.911   0.9035 1.221878 1.255238 
1 1 1   13    6   52 o   29.490   0.8961   8.7113   0.5266   8.6053   0.7134   8.8382   0.7807   29.296   1.2175   29.683   1.3151 -0.3871403 1.792154 
1 1 1   13    6   53 o   28.516   0.8734   8.1968   0.4952   8.5957   0.6753   7.7330   0.7283   29.276   1.1534   27.756   1.3119 1.519781 1.746825 
1 1 1   13    6   54 o   59.529   0.5528   35.500   0.6571   35.562   0.9049   35.430   0.9558   59.587   0.7593   59.471   0.8036 0.1160698 1.105543 
1 1 1   13    6   55 o   20.833   1.0103   4.3697   0.4207   4.2094   0.5959   4.5292   0.5941   20.449   1.4570   21.217   1.4001 -0.7679806 2.020681 
1 1 1   13    6   56 o   21.604   0.9330   4.7076   0.4020   4.5746   0.5860   4.8258   0.5525   21.309   1.3751   21.899   1.2614 -0.5902500 1.866016 
1 1 1   13    6   57 o   39.333   0.5184   15.569   0.4053   16.089   0.5490   14.946   0.6008   40.064   0.6851   38.602   0.7782 1.461994 1.036778 
1 1 1   13    6   58 o   24.224   0.6650   5.9686   0.3099   6.1671   0.3919   5.6374   0.5062   24.787   0.7906   23.661   1.0696 1.125704 1.330075 
1 1 1   13    6   59 o   18.535   0.7468   3.5950   0.2640   4.0127   0.3394   2.9555   0.4200   19.977   0.8495   17.094   1.2285 2.883333 1.493598 
1 1 1   13    6   60 o   13.790   0.8618   1.9113   0.2324   1.8535   0.2969   2.0028   0.3735   13.541   1.0962   14.040   1.3301 -0.4990492 1.723632 
1 1 1   13    6   61 o   7.7059   1.3356   0.5878   0.2043   0.3885   0.2568   0.9308   0.3370   6.1026   1.9016   9.3092   1.8758 -3.206596 2.671104 
1 1 1   13    6   62 o   18.397   0.5328   3.4492   0.1889   3.5610   0.2394   3.2648   0.3073   18.817   0.6362   17.976   0.8549 0.8408413 1.065608 
1 1 1   13    6   63 o   19.184   0.4840   3.8242   0.1785   4.2286   0.2309   3.2238   0.2813   20.508   0.5629   17.860   0.7875 2.647820 0.9679834 
1 1 1   13    6   64 o   5.4104   1.2071   0.3154   0.1500   0.3892   0.1918   0.1991   0.2407   5.9764   1.5801   4.8444   1.8252 1.131998 2.414131 
1 1 1   13    6   65 o   6.9131   1.1265   0.5355   0.1519   0.5767   0.2019   0.4817   0.2307   7.2768   1.4387   6.5493   1.7338 0.7274547 2.252972 
1 1 1   13    6   66 o   11.345   0.5959   1.3847   0.1207   1.4823   0.1449   1.1632   0.2182   12.100   0.5988   10.591   1.0304 1.508918 1.191706 
1 1 1   13    6   67 o   5.3352   0.9957   0.3201   0.1077   0.3069   0.1485   0.3348   0.1565   5.2243   1.3943   5.4461   1.4217 -0.2218127 1.991305 
1 1 1   13    6   68 o   12.768   0.3061   1.6487   0.0769   1.6576   0.1002   1.6359   0.1198   12.821   0.3908   12.714   0.4712 0.1076536 0.6121228 
1 1 1   13    6   69 o   7.7538   0.4888   0.6207   0.0755   0.6331   0.1034   0.6065   0.1107   7.8477   0.6587   7.6600   0.7223 0.1876965 0.9775088 
1 1 1   13    6   70 o   7.9056   0.4852   0.6668   0.0740   0.8335   0.1026   0.4858   0.1069   9.0111   0.5692   6.8001   0.7859 2.210979 0.9703100 
1 1 1   13    6   71 o   3.0744   0.8233   0.0685   0.0850  -0.1658   0.1542   0.1707   0.1018   2.3463   1.1277   3.8024   1.1998 -1.456043 1.646582 
1 1 1   13    6   72 o   5.3597   0.7825   0.3122   0.0765   0.4278   0.1389   0.2618   0.0917   5.9557   1.2080   4.7637   0.9949 1.192055 1.564988 
1 1 1   13    6   73 o   3.7047   0.8243   0.1677   0.0676   0.1312   0.1209   0.1843   0.0815   3.4399   1.2941   3.9694   1.0212 -0.5295179 1.648502 
1 1 1   13    6   74 o   2.1905   0.6902  -0.0129   0.0577   0.0107   0.0997  -0.0247   0.0707   2.4696   1.0760   1.9113   0.8647 0.5583137 1.380405 
1 1 1   13    6   75 o   4.6660   0.4546   0.2267   0.0418   0.2417   0.0658   0.2166   0.0540   4.7772   0.6889   4.5547   0.5932 0.2224417 0.9091522 
1 1 1   13    6   76 o   4.5887   0.4551   0.2063   0.0377   0.2583   0.0738   0.1879   0.0439   4.9129   0.7508   4.2645   0.5147 0.6484070 0.9102678 
1 1 1   13    6   77 o   4.3021   0.4220   0.1337   0.0263   0.2985   0.0774   0.1123   0.0279   5.2903   0.7314   3.3139   0.4211 1.976366 0.8439179 
1 1 1   13    6   78 o   3.4692   0.6828   0.1354   0.0508   0.0899   0.0691   0.1888   0.0748   2.8802   0.9908   4.0582   0.9399 -1.177979 1.365637 
1 1 1   13    6   79 f   2.8954   0.8109   0.0697   0.0719   0.1099   0.0986   0.0242   0.1050   3.1901   1.1746   2.6007   1.1183 0.5894463 1.621806 
1 1 1   13    7    0 o  661.787   3.4371  4381.19   64.328  4381.19   64.328  4381.19   64.328  661.787   4.8608  661.787   4.8608 0.000000 0.000000 
1 1 1   13    7    1 o  697.048   3.4511  4860.55   48.111  4879.11   68.340  4842.32   67.742  698.367   4.8928  695.730   4.8684 2.636719 6.902240 
1 1 1   13    7    2 o  400.772   2.1562  1606.57   17.280  1640.50   24.453  1572.72   24.423  405.000   3.0188  396.544   3.0795 8.455627 4.312363 
1 1 1   13    7    3 o  447.660   2.4682  2004.86   22.087  1988.99   31.669  2019.89   30.820  445.933   3.5509  449.388   3.4291 -3.454681 4.936344 
1 1 1   13    7    4 o  402.894   2.1134  1623.41   17.029  1615.84   23.956  1631.14   24.210  401.945   2.9801  403.843   2.9975 -1.898132 4.226768 
1 1 1   13    7    5 o  295.312   1.7976  870.931   10.585  887.826   15.653  856.692   14.369  297.946   2.6267  292.678   2.4548 5.268524 3.595262 
1 1 1   13    7    6 o  598.549   2.9906  3583.34   35.797  3609.86   51.057  3557.71   50.203  600.725   4.2496  596.372   4.2090 4.353210 5.981195 
1 1 1   13    7    7 o  342.649   1.8566  1174.14   12.723  1167.02   17.874  1181.45   18.114  341.596   2.6162  343.701   2.6352 -2.105164 3.713293 
1 1 1   13    7    8 o  547.207   2.7542  2994.34   30.134  2959.96   42.042  3030.66   43.213  543.979   3.8643  550.435   3.9254 -6.455872 5.508322 
1 1 1   13    7    9 o  972.391   4.9862  9467.91   96.642  9423.61  142.487  9505.65  131.516  970.245   7.3429  974.538   6.7476 -4.293518 9.972353 
1 1 1   13    7   10 o  695.118   3.4368  4834.20   47.780  4828.43   67.473  4840.01   67.670  694.703   4.8562  695.534   4.8646 -0.8315430 6.873671 
1 1 1   13    7   11 o   82.170   2.0011   67.652   3.2793   65.700   4.7808   69.387   4.5065   81.048   2.9494   83.293   2.7052 -2.244736 4.002142 
1 1 1   13    7   12 o  824.219   4.0481  6798.37   66.730  6787.67   94.190  6809.17   94.553  823.568   5.7184  824.870   5.7314 -1.301880 8.096232 
1 1 1   13    7   13 o  544.143   2.8527  2962.06   31.046  2961.89   43.814  2962.24   43.997  544.127   4.0260  544.159   4.0427 -0.3167725E-01 5.705458 
1 1 1   13    7   14 o  225.984   1.7472  510.142   7.8816  520.335   11.560  501.289   10.774  228.090   2.5342  223.879   2.4061 4.211624 3.494491 
1 1 1   13    7   15 o  822.470   4.2130  6770.24   69.296  6728.53   97.262  6813.23   98.755  819.901   5.9313  825.039   5.9849 -5.137573 8.426085 
1 1 1   13    7   16 f  437.855   2.8507  1913.70   24.082  1934.26   39.786  1901.81   30.254  439.682   4.5245  436.028   3.4693 3.654510 5.701460 
1 1 1   13    7   17 o  108.675   1.6876  117.698   3.6384  121.340   5.5443  114.943   4.8219  110.145   2.5168  107.204   2.2489 2.940674 3.375226 
1 1 1   13    7   18 o  311.212   2.0304  967.188   12.580  953.001   16.940  984.634   18.784  308.675   2.7439  313.750   2.9934 -5.074921 4.060772 
1 1 1   13    7   19 o  343.469   1.9219  1179.96   13.202  1180.17   18.638  1179.76   18.703  343.499   2.7130  343.439   2.7229 0.5941772E-01 3.843793 
1 1 1   13    7   20 o   25.125   5.1097   6.2213   3.0209   10.148   4.1148   1.6304   4.4493   31.222   6.7796   19.029   7.6467 12.19304 10.21937 
1 1 1   13    7   21 o  340.379   1.9466  1158.05   13.227  1172.13   19.353  1145.70   18.120  342.317   2.8268  338.441   2.6770 3.876221 3.893248 
1 1 1   13    7   22 o  417.391   2.5361  1741.30   21.118  1766.23   31.077  1719.92   28.787  420.157   3.6982  414.625   3.4714 5.532257 5.072218 
1 1 1   13    7   23 o  412.238   2.2011  1700.04   18.146  1694.77   25.513  1705.43   25.815  411.593   3.0993  412.883   3.1262 -1.290436 4.402142 
1 1 1   13    7   24 o  513.055   2.6763  2634.01   27.462  2630.91   38.734  2637.15   38.940  512.751   3.7771  513.358   3.7927 -0.6063232 5.352683 
1 1 1   13    7   25 o  522.194   2.7175  2728.78   28.379  2745.75   40.396  2712.24   39.878  523.795   3.8560  520.592   3.8301 3.203369 5.434927 
1 1 1   13    7   26 o   84.103   1.5966   70.815   2.6652   70.263   4.0169   71.249   3.5624   83.808   2.3965   84.398   2.1105 -0.5894470 3.193295 
1 1 1   13    7   27 o   59.733   1.7648   35.512   2.1009   33.608   2.8304   37.848   3.1351   57.959   2.4417   61.506   2.5486 -3.546608 3.529526 
1 1 1   13    7   28 o  157.968   1.2242  249.562   3.8671  251.690   5.5310  247.527   5.4088  158.626   1.7434  157.309   1.7191 1.316681 2.448464 
1 1 1   13    7   29 o  220.049   1.4522  484.705   6.3410  486.725   8.4633  482.119   9.5743  220.578   1.9184  219.520   2.1807 1.057800 2.904469 
1 1 1   13    7   30 o  170.803   1.2005  291.987   4.0980  296.791   5.7158  286.905   5.8786  172.251   1.6591  169.355   1.7356 2.895432 2.401036 
1 1 1   13    7   31 o   87.008   1.1871   76.101   2.0322   77.898   2.6630   73.595   3.1446   88.247   1.5088   85.769   1.8332 2.477959 2.374233 
1 1 1   13    7   32 o  232.460   1.4154  540.822   6.5757  544.475   9.1491  536.920   9.4576  233.274   1.9610  231.645   2.0414 1.629532 2.830709 
1 1 1   13    7   33 o  152.017   1.2901  230.630   3.8889  226.857   5.1538  235.620   5.9264  150.581   1.7113  153.452   1.9310 -2.870941 2.580172 
1 1 1   13    7   34 o  138.669   1.0048  192.209   2.7838  189.200   3.8373  195.551   4.0447  137.525   1.3951  139.812   1.4465 -2.287186 2.009664 
1 1 1   13    7   35 o   48.420   1.1597   23.486   1.1204   23.897   1.5412   23.025   1.6318   48.871   1.5768   47.968   1.7009 0.9025726 2.319349 
1 1 1   13    7   36 o  159.428   1.0352  254.286   3.2993  253.362   4.5939  255.270   4.7414  159.130   1.4434  159.726   1.4842 -0.5958252 2.070377 
1 1 1   13    7   37 o   62.306   0.8821   38.884   1.0977   39.958   1.5266   37.735   1.5796   63.199   1.2078   61.414   1.2860 1.784454 1.764251 
1 1 1   13    7   38 o   44.313   0.9630   19.643   0.8534   19.345   1.1957   19.953   1.2184   43.970   1.3597   44.655   1.3642 -0.6847649 1.926085 
1 1 1   13    7   39 o   93.581   0.9005   87.782   1.6761   86.053   2.4922   89.210   2.2648   92.734   1.3438   94.427   1.1992 -1.692184 1.801057 
1 1 1   13    7   40 o  139.905   0.9993  195.908   2.7955  196.454   3.9160  195.341   3.9919  140.105   1.3975  139.705   1.4287 0.3999023 1.998568 
1 1 1   13    7   41 o   51.194   1.0588   26.246   1.0834   26.635   1.5136   25.838   1.5516   51.584   1.4671   50.804   1.5270 0.7800827 2.117555 
1 1 1   13    7   42 o  109.880   0.8449  120.786   1.8553  119.952   2.5684  121.697   2.6829  109.485   1.1730  110.275   1.2165 -0.7904205 1.689849 
1 1 1   13    7   43 o   92.234   0.8187   85.137   1.5103   85.396   2.1342   84.877   2.1375   92.374   1.1552   92.093   1.1605 0.2813873 1.637463 
1 1 1   13    7   44 o   57.700   0.8613   33.311   0.9935   32.905   1.3796   33.747   1.4319   57.337   1.2031   58.064   1.2330 -0.7273788 1.722689 
1 1 1   13    7   45 o   63.750   0.8044   40.672   1.0252   40.432   1.4290   40.928   1.4717   63.557   1.1242   63.944   1.1508 -0.3874016 1.608756 
1 1 1   13    7   46 o  131.999   0.8486  174.459   2.2402  175.576   3.1545  173.322   3.1818  132.427   1.1911  131.572   1.2091 0.8554535 1.697240 
1 1 1   13    7   47 o   49.961   0.8126   25.036   0.8105   26.373   1.1359   23.649   1.1569   51.325   1.1066   48.597   1.1903 2.727177 1.625263 
1 1 1   13    7   48 o   44.134   0.8302   19.549   0.7310   20.234   1.0098   18.795   1.0594   44.951   1.1233   43.317   1.2228 1.634201 1.660438 
1 1 1   13    7   49 o   59.659   0.6845   35.597   0.8156   34.968   1.1210   36.305   1.1889   59.100   0.9484   60.217   0.9872 -1.116669 1.368927 
1 1 1   13    7   50 o   25.316   1.1358   6.4760   0.5712   7.1164   0.7927   5.7847   0.8237   26.632   1.4883   23.999   1.7161 2.633810 2.271534 
1 1 1   13    7   51 o   54.587   0.6353   29.819   0.6923   29.526   0.9489   30.152   1.0125   54.302   0.8737   54.871   0.9226 -0.5686646 1.270624 
1 1 1   13    7   52 o   21.322   1.1662   4.5689   0.4962   4.5399   0.6781   4.6023   0.7279   21.253   1.5954   21.391   1.7014 -0.1379719 2.332385 
1 1 1   13    7   53 o   45.364   0.6090   20.626   0.5519   20.789   0.7641   20.447   0.7981   45.554   0.8387   45.174   0.8834 0.3802757 1.218074 
1 1 1   13    7   54 o   49.751   0.5582   24.785   0.5544   24.601   0.7600   24.994   0.8104   49.556   0.7668   49.945   0.8113 -0.3897781 1.116305 
1 1 1   13    7   55 o   21.595   0.8941   4.6978   0.3847   4.7946   0.5254   4.5859   0.5649   21.841   1.2029   21.349   1.3230 0.4920368 1.788105 
1 1 1   13    7   56 o   30.502   0.6798   9.3569   0.4139   9.1005   0.5999   9.5899   0.5718   30.098   0.9966   30.906   0.9250 -0.8084564 1.359699 
1 1 1   13    7   57 o   60.250   0.4874   36.313   0.5822   35.780   0.7714   37.017   0.8873   59.748   0.6456   60.752   0.7303 -1.004181 0.9747165 
1 1 1   13    7   58 o   21.827   0.6781   4.8830   0.2888   5.2862   0.3793   4.3268   0.4455   22.937   0.8267   20.717   1.0751 2.219627 1.356213 
1 1 1   13    7   59 o   33.737   0.4561   11.496   0.3035   11.914   0.4016   10.939   0.4634   34.468   0.5826   33.006   0.7020 1.462021 0.9122563 
1 1 1   13    7   60 o   16.465   0.7157   2.7783   0.2293   2.9286   0.2969   2.5563   0.3609   17.047   0.8709   15.883   1.1360 1.163574 1.431410 
1 1 1   13    7   61 o   8.7710   1.2134   0.7648   0.2048   0.5887   0.2572   1.0703   0.3388   7.3809   1.7637   10.161   1.6671 -2.780314 2.426890 
1 1 1   13    7   62 o   13.307   0.7616   1.8224   0.1907   1.8635   0.2347   1.7427   0.3271   13.572   0.8646   13.042   1.2540 0.5297747 1.523221 
1 1 1   13    7   63 o   15.647   0.5662   2.4621   0.1621   2.4384   0.1932   2.5185   0.2980   15.558   0.6208   15.735   0.9470 -0.1772394 1.132333 
1 1 1   13    7   64 o   9.9818   0.8044   1.0490   0.1501   1.0938   0.1849   0.9623   0.2572   10.359   0.8922   9.6040   1.3388 0.7554474 1.608843 
1 1 1   13    7   65 o   5.6643   1.1600   0.3711   0.1418   0.4400   0.1768   0.2467   0.2376   6.3177   1.4319   5.0109   1.8254 1.306829 2.320026 
1 1 1   13    7   66 o   11.076   0.5582   1.3332   0.1123   1.4754   0.1379   1.0535   0.1934   12.069   0.5713   10.083   0.9591 1.986047 1.116346 
1 1 1   13    7   67 o   8.4581   0.7535   0.7626   0.1164   0.7745   0.1397   0.7357   0.2102   8.6628   0.8064   8.2535   1.2732 0.4092255 1.507086 
1 1 1   13    7   68 o   16.737   0.4781   2.9970   0.1400   2.6176   0.2644   3.1448   0.1650   15.854   0.8337   17.619   0.4683 -1.764709 0.9562348 
1 1 1   13    7   69 o   5.2168   0.8340   0.3038   0.0885   0.1999   0.1219   0.4198   0.1288   4.1868   1.3112   6.2468   1.0311 -2.060060 1.668087 
1 1 1   13    7   70 o   9.3776   0.4591   0.9472   0.0826   1.1575   0.1120   0.6969   0.1223   10.621   0.5275   8.1347   0.7515 2.485925 0.9181300 
1 1 1   13    7   71 o   3.2546   0.8787   0.1093   0.0726   0.0960   0.1511   0.1133   0.0828   3.3337   1.3824   3.1756   1.0849 0.1581087 1.757322 
1 1 1   13    7   72 o   3.0613   0.8622   0.0560   0.0764   0.1704   0.1366   0.0038   0.0922   3.7701   1.3831   2.3525   1.0299 1.417525 1.724432 
1 1 1   13    7   73 o   6.1994   0.6062   0.4187   0.0730   0.4226   0.1177   0.4163   0.0932   6.1600   0.9552   6.2389   0.7466 -0.7892752E-01 1.212342 
1 1 1   13    7   74 o   4.4284   0.7235   0.1838   0.0537   0.3313   0.1200   0.1469   0.0601   5.2469   1.1736   3.6098   0.8463 1.637096 1.446913 
1 1 1   13    7   75 f   3.8163   0.7949   0.1772   0.0650   0.1479   0.1063   0.1947   0.0822   3.5474   1.2277   4.0852   1.0102 -0.5378256 1.589874 
1 1 1   13    7   76 o   2.3423   0.7203   0.0084   0.0615   0.0137   0.0987   0.0050   0.0787   2.4781   1.0751   2.2064   0.9588 0.2716994 1.440511 
1 1 1   13    7   77 o   3.2805   0.8237   0.1191   0.0689   0.0890   0.0971   0.1496   0.0977   3.0035   1.1514   3.5574   1.1783 -0.5538232 1.647442 
1 1 1   13    7   78 o   2.3335   0.7301  -0.0051   0.0672  -0.0096   0.0922   0.0000   0.0982   2.2731   1.0095   2.3939   1.0551 -0.1208029 1.460272 
1 1 1   13    8    0 o   71.438   2.7574   51.496   5.5365   51.496   5.5365   51.496   5.5365   71.438   3.8995   71.438   3.8995 0.000000 0.000000 
1 1 1   13    8    1 o  756.575   4.0860  5727.50   61.824  5705.10   86.969  5750.38   87.903  755.082   5.7589  758.069   5.7978 -2.987488 8.171902 
1 1 1   13    8    2 o  440.082   2.3655  1937.12   20.820  1931.27   29.386  1943.02   29.503  439.415   3.3438  440.749   3.3470 -1.334503 4.731066 
1 1 1   13    8    3 o  914.583   4.4798  8371.05   81.941  8350.99  115.552  8391.34  116.215  913.482   6.3248  915.684   6.3458 -2.201843 8.959499 
1 1 1   13    8    4 o  719.045   3.5523  5172.78   51.085  5160.39   72.036  5185.31   72.455  718.180   5.0152  719.910   5.0322 -1.730286 7.104592 
1 1 1   13    8    5 o  336.704   1.8391  1133.03   12.377  1156.68   17.876  1111.25   17.154  340.076   2.6283  333.332   2.5732 6.744781 3.678182 
1 1 1   13    8    6 o  670.714   3.3258  4500.58   44.612  4489.28   62.904  4512.01   63.280  669.868   4.6953  671.560   4.7114 -1.692688 6.651530 
1 1 1   13    8    7 o  173.702   1.4856  301.280   5.1568  314.155   7.4766  289.598   7.1220  177.236   2.1092  170.168   2.0926 7.068054 2.971198 
1 1 1   13    8    8 o  260.349   1.6914  677.726   8.7896  680.636   12.857  675.173   12.044  260.872   2.4643  259.825   2.3176 1.047119 3.382892 
1 1 1   13    8    9 o  752.593   3.9737  5667.91   59.742  5672.01   86.612  5664.19   82.512  752.839   5.7524  752.346   5.4837 0.4925537 7.947330 
1 1 1   13    8   10 o  205.377   1.5263  422.212   6.2096  424.545   8.2449  419.155   9.4392  206.035   2.0009  204.720   2.3054 1.315353 3.052583 
1 1 1   13    8   11 o  157.282   1.9091  247.092   5.9228  245.459   7.7468  249.390   9.1886  156.659   2.4725  157.904   2.9096 -1.245056 3.818219 
1 1 1   13    8   12 o  161.659   1.9209  261.772   6.1335  263.886   8.0805  258.898   9.4211  162.433   2.4874  160.885   2.9279 1.547394 3.841804 
1 1 1   13    8   13 o  176.024   1.5279  309.823   5.3744  308.494   7.4405  311.273   7.7712  175.630   2.1182  176.418   2.2025 -0.7883911 3.055807 
1 1 1   13    8   14 o  258.080   1.7442  666.427   8.9895  661.187   13.051  671.158   12.400  257.113   2.5379  259.047   2.3934 -1.934052 3.488499 
1 1 1   13    8   15 o  161.528   1.5600  260.708   5.0344  255.981   6.9381  265.964   7.3165  159.984   2.1684  163.073   2.2433 -3.088959 3.119992 
1 1 1   13    8   16 o  156.508   1.4175  245.027   4.4184  244.396   6.5511  245.554   5.9845  156.322   2.0954  156.693   1.9096 -0.3713226 2.834996 
1 1 1   13    8   17 o  172.490   1.3985  297.732   4.8116  299.970   6.5821  295.162   7.0513  173.188   1.9003  171.792   2.0523 1.395157 2.796942 
1 1 1   13    8   18 o  278.716   1.6641  776.590   9.2724  764.796   12.895  789.216   13.342  276.526   2.3317  280.905   2.3749 -4.379242 3.328180 
1 1 1   13    8   19 o  431.661   2.3090  1863.57   19.930  1845.06   27.852  1883.00   28.530  429.466   3.2427  433.857   3.2880 -4.391357 4.617970 
1 1 1   13    8   20 o  123.967   1.8612  153.749   4.6136  156.345   6.4996  151.113   6.5499  125.022   2.5994  122.912   2.6645 2.110229 3.722393 
1 1 1   13    8   21 o  256.186   1.6030  656.391   8.1924  655.637   11.189  657.263   12.028  256.029   2.1852  256.343   2.3460 -0.3135681 3.206027 
1 1 1   13    8   22 o  136.042   1.4773  185.114   4.0194  184.502   5.6913  185.723   5.6773  135.818   2.0952  136.267   2.0831 -0.4488525 2.954556 
1 1 1   13    8   23 o  238.342   1.6543  568.984   7.8538  559.371   11.589  577.149   10.680  236.475   2.4504  240.210   2.2231 -3.734726 3.308602 
1 1 1   13    8   24 o  360.925   2.1603  1303.33   15.594  1305.97   22.095  1300.71   22.011  361.289   3.0578  360.560   3.0523 0.7285461 4.320520 
1 1 1   13    8   25 o  399.802   2.2233  1598.96   17.773  1580.43   24.786  1618.57   25.498  397.421   3.1183  402.184   3.1699 -4.763184 4.446603 
1 1 1   13    8   26 o  212.836   1.7186  452.256   7.2800  462.452   10.900  444.046   9.7816  214.992   2.5349  210.679   2.3215 4.313232 3.437287 
1 1 1   13    8   27 o  128.125   1.3298  164.204   3.4074  165.646   4.8391  162.786   4.7988  128.683   1.8802  127.567   1.8809 1.115829 2.659537 
1 1 1   13    8   28 o  126.948   1.2658  161.502   3.1958  158.306   4.7539  164.138   4.3168  125.797   1.8895  128.098   1.6850 -2.301094 2.531664 
1 1 1   13    8   29 o  153.838   1.1896  236.756   3.6596  234.771   5.1996  238.705   5.1517  153.198   1.6970  154.477   1.6675 -1.279007 2.379138 
1 1 1   13    8   30 o  112.441   1.0914  126.629   2.4509  130.416   3.4098  122.582   3.5251  114.184   1.4931  110.699   1.5922 3.484810 2.182804 
1 1 1   13    8   31 o  250.214   1.4717  625.851   7.3573  613.591   10.138  639.496   10.694  247.630   2.0469  252.798   2.1152 -5.167969 2.943444 
1 1 1   13    8   32 o   74.018   1.2851   54.809   1.8998   54.663   2.6167   54.972   2.7626   73.915   1.7701   74.122   1.8636 -0.2064819 2.570218 
1 1 1   13    8   33 o   21.290   2.6906   4.6269   1.1035   4.6436   1.4458   4.6037   1.7078   21.526   3.3583   21.053   4.2047 0.4726009 5.381237 
1 1 1   13    8   34 o  124.245   0.9314  154.389   2.3142  151.824   3.2411  157.058   3.3054  123.193   1.3154  125.298   1.3190 -2.105461 1.862846 
1 1 1   13    8   35 o   46.843   1.1190   21.910   1.0398   21.601   1.3803   22.316   1.5811   46.463   1.4854   47.222   1.6741 -0.7587738 2.238093 
1 1 1   13    8   36 o   74.908   0.9770   57.081   1.3919   59.359   1.7389   53.018   2.3221   77.030   1.1287   72.787   1.5951 4.243904 1.954093 
1 1 1   13    8   37 o   19.995   2.1761   4.1091   0.8307   4.2823   1.0835   3.8622   1.2937   20.671   2.6208   19.319   3.4747 1.351908 4.352286 
1 1 1   13    8   38 o   34.627   1.1242   12.049   0.7754   12.833   1.0749   11.197   1.1198   35.809   1.5008   33.445   1.6741 2.364090 2.248333 
1 1 1   13    8   39 o   80.515   0.7105   64.817   1.1416   64.308   1.5617   65.400   1.6730   80.177   0.9739   80.853   1.0346 -0.6759109 1.420910 
1 1 1   13    8   40 o  122.487   0.7971  150.124   1.9525  149.470   2.7751  150.765   2.7477  122.223   1.1353  122.752   1.1192 -0.5291977 1.594181 
1 1 1   13    8   41 o  102.977   0.7640  106.118   1.5733  107.238   2.2149  104.978   2.2354  103.526   1.0697  102.429   1.0912 1.097626 1.528062 
1 1 1   13    8   42 o  115.874   0.8996  134.230   2.0669  133.175   2.7435  135.614   3.1433  115.355   1.1891  116.393   1.3503 -1.037888 1.799244 
1 1 1   13    8   43 o  103.678   0.8701  107.085   1.7761  104.797   2.3051  110.428   2.7864  102.329   1.1263  105.027   1.3265 -2.697113 1.740184 
1 1 1   13    8   44 o   54.486   0.9598   29.885   1.0306   30.728   1.3576   28.739   1.5831   55.404   1.2252   53.568   1.4777 1.835869 1.919529 
1 1 1   13    8   45 o   42.102   0.9890   17.702   0.8316   16.690   1.1403   18.851   1.2153   40.821   1.3967   43.383   1.4007 -2.562038 1.978069 
1 1 1   13    8   46 o   86.893   0.7292   75.468   1.2651   73.774   1.7322   77.405   1.8521   85.851   1.0088   87.935   1.0531 -2.083923 1.458350 
1 1 1   13    8   47 o   49.625   0.8034   24.641   0.7962   24.327   1.0929   24.997   1.1621   49.290   1.1087   49.961   1.1630 -0.6707611 1.606804 
1 1 1   13    8   48 o   74.992   0.6820   56.317   1.0219   56.727   1.4191   55.876   1.4729   75.277   0.9426   74.707   0.9858 0.5703812 1.363904 
1 1 1   13    8   49 o   19.759   1.4996   3.9746   0.5856   4.4894   0.8082   3.4058   0.8496   21.133   1.9122   18.385   2.3106 2.747957 2.999246 
1 1 1   13    8   50 o   35.914   0.8369   12.905   0.6002   12.521   0.8224   13.342   0.8780   35.346   1.1634   36.483   1.2033 -1.137707 1.673785 
1 1 1   13    8   51 o   40.551   0.7217   16.449   0.5846   15.960   0.8028   17.001   0.8528   39.912   1.0058   41.191   1.0351 -1.279308 1.443302 
1 1 1   13    8   52 o   8.9895   2.1723   0.7619   0.4684   0.7356   0.6375   0.7927   0.6905   8.8211   3.0101   9.1578   3.1327 -0.3367529 4.344530 
1 1 1   13    8   53 f   33.341   0.7212   11.172   0.4796   11.522   0.6607   10.783   0.6972   33.897   0.9745   32.784   1.0634 1.113052 1.442392 
1 1 1   13    8   54 o   7.1212   1.9834   0.2962   0.4199   0.1268   0.6155   0.4436   0.5742   6.7103   2.7870   7.5320   2.8228 -0.8217053 3.966847 
1 1 1   13    8   55 o   26.262   0.7307   6.9394   0.3824   7.0689   0.5215   6.7888   0.5622   26.533   0.9828   25.990   1.0816 0.5421696 1.461443 
1 1 1   13    8   56 o   34.975   0.6027   12.251   0.4205   12.657   0.6205   11.906   0.5719   35.506   0.8738   34.444   0.8302 1.062042 1.205326 
1 1 1   13    8   57 o   16.373   0.9250   2.7631   0.2961   3.0450   0.3933   2.3944   0.4498   17.378   1.1317   15.368   1.4635 2.009937 1.850008 
1 1 1   13    8   58 o   24.781   0.5992   6.1673   0.2926   6.1268   0.3819   6.2250   0.4554   24.694   0.7733   24.868   0.9156 -0.1736908 1.198485 
1 1 1   13    8   59 o   23.539   0.5932   5.6014   0.2704   5.6760   0.3433   5.4796   0.4388   23.766   0.7222   23.312   0.9411 0.4544315 1.186318 
1 1 1   13    8   60 o   6.6284   1.5130   0.4628   0.2303   0.5400   0.2941   0.3402   0.3704   7.0747   1.9936   6.1820   2.2765 0.8927102 3.026038 
1 1 1   13    8   61 f   12.873   0.8193   1.6738   0.2052   1.6240   0.2600   1.7563   0.3343   12.648   1.0277   13.099   1.2762 -0.4517183 1.638527 
1 1 1   13    8   62 o   11.290   0.8552   1.3010   0.1852   1.2838   0.2308   1.3322   0.3104   11.226   1.0282   11.355   1.3669 -0.1297960 1.710473 
1 1 1   13    8   63 o   10.916   0.8030   1.2065   0.1665   1.1684   0.2042   1.2822   0.2875   10.705   0.9539   11.127   1.2920 -0.4212084 1.605988 
1 1 1   13    8   64 o   9.1368   0.9265   0.9539   0.1511   1.1750   0.1966   0.6345   0.2362   10.710   0.9177   7.5631   1.6098 3.147335 1.852968 
1 1 1   13    8   65 o   13.177   0.5350   1.8320   0.1318   1.9660   0.1637   1.5854   0.2221   13.936   0.5874   12.417   0.8943 1.519776 1.069941 
1 1 1   13    8   66 o   14.942   0.4503   2.2889   0.1336   2.5085   0.1849   2.0491   0.1932   15.717   0.5882   14.167   0.6820 1.549149 0.9005794 
1 1 1   13    8   67 o   13.167   0.4145   1.7939   0.1040   1.8644   0.1304   1.6705   0.1725   13.569   0.4807   12.766   0.6755 0.8025446 0.8290663 
1 1 1   13    8   68 o   7.2860   0.7675   0.5996   0.1036   0.7365   0.1402   0.4347   0.1539   8.3940   0.8351   6.1780   1.2880 2.215956 1.535042 
1 1 1   13    8   69 f   4.0975   0.8440   0.1957   0.0772   0.1198   0.1156   0.2566   0.1036   3.4472   1.2717   4.7478   1.1100 -1.300612 1.688003 
1 1 1   13    8   70 o   9.3319   0.2998   0.8518   0.0523   0.9899   0.0951   0.7919   0.0626   9.8250   0.4838   8.8389   0.3542 0.9861565 0.5996065 
1 1 1   13    8   71 o   4.7559   0.7552   0.2612   0.0694   0.2996   0.1082   0.2344   0.0904   5.0302   1.1052   4.4816   1.0294 0.5486231 1.510340 
1 1 1   13    8   72 o   6.6869   0.5292   0.4295   0.0398   0.5424   0.1399   0.4196   0.0416   6.9382   1.0079   6.4356   0.3230 0.5026236 1.058417 
1 1 1   13    8   73 o   2.4129   0.7315   0.0171   0.0637  -0.0192   0.1010   0.0413   0.0822   2.3169   1.0416   2.5088   1.0275 -0.1918631 1.463078 
1 1 1   13    8   74 o   3.6821   0.7621   0.1508   0.0512   0.1687   0.1183   0.1467   0.0567   3.7389   1.2950   3.6253   0.8037 0.1135194 1.524155 
1 1 1   13    8   75 o   2.1418   0.6561   0.0016   0.0534  -0.1184   0.1068   0.0417   0.0617   1.9715   0.9453   2.3121   0.9101 -0.3405747 1.312252 
1 1 1   13    8   76 o   2.7739   0.7468   0.0613   0.0564   0.1181   0.0946   0.0299   0.0703   3.2503   1.1548   2.2976   0.9472 0.9526901 1.493565 
1 1 1   13    8   77 o   3.2056   0.6608   0.1205   0.0458   0.0877   0.0746   0.1403   0.0581   2.8788   1.0251   3.5323   0.8342 -0.6534641 1.321620 
1 1 1   13    8   78 o   2.8519   0.6963   0.0876   0.0482   0.0869   0.0651   0.0885   0.0717   2.8307   0.9622   2.8730   1.0068 -0.4231143E-01 1.392691 
1 1 1   13    9    0 o  200.592   1.7105  402.574   9.7015  402.574   9.7015  402.574   9.7015  200.592   2.4190  200.592   2.4190 0.000000 0.000000 
1 1 1   13    9    1 o  355.331   2.0143  1258.65   14.190  1293.65   21.674  1232.40   18.772  359.635   3.0133  351.026   2.6739 8.608887 4.028630 
1 1 1   13    9    2 o  604.480   3.1558  3655.49   38.150  3639.54   53.652  3671.80   54.258  603.148   4.4477  605.813   4.4781 -2.665100 6.311517 
1 1 1   13    9    3 o  637.277   3.1708  4062.57   40.408  4096.76   57.700  4029.66   56.606  639.907   4.5085  634.648   4.4596 5.259216 6.341523 
1 1 1   13    9    4 o  692.409   3.4283  4796.87   47.475  4814.20   67.397  4779.81   66.885  693.649   4.8582  691.169   4.8385 2.480652 6.856616 
1 1 1   13    9    5 o  531.296   2.6811  2823.08   28.483  2854.33   40.774  2793.30   39.805  534.165   3.8166  528.426   3.7663 5.738647 5.362099 
1 1 1   13    9    6 o  198.879   1.9225  395.527   7.6455  399.125   10.942  392.094   10.687  199.762   2.7387  197.996   2.6989 1.766708 3.845077 
1 1 1   13    9    7 o  525.091   2.9875  2758.80   31.340  2750.79   45.359  2766.11   43.352  524.356   4.3252  525.826   4.1222 -1.469788 5.974970 
1 1 1   13    9    8 o  500.839   2.6669  2507.49   26.569  2526.60   39.766  2492.08   35.708  502.552   3.9564  499.125   3.5771 3.426849 5.333701 
1 1 1   13    9    9 o  294.619   1.7460  867.636   10.250  873.950   15.184  862.349   13.894  295.601   2.5684  293.636   2.3659 1.964569 3.491947 
1 1 1   13    9   10 o  179.108   1.3946  320.783   4.9952  315.002   7.0198  326.713   7.1096  177.474   1.9777  180.743   1.9668 -3.269089 2.789170 
1 1 1   13    9   11 o  240.943   1.5833  580.599   7.6294  583.551   10.825  577.685   10.754  241.552   2.2408  240.335   2.2373 1.216919 3.166519 
1 1 1   13    9   12 o  625.732   3.1110  3917.40   38.933  3929.34   55.225  3905.60   54.895  626.679   4.4061  624.784   4.3932 1.895203 6.222054 
1 1 1   13    9   13 o  336.450   2.0820  1131.87   13.826  1134.63   21.365  1129.88   18.136  336.796   3.1718  336.103   2.6980 0.6929016 4.164092 
1 1 1   13    9   14 o  276.691   1.6014  765.691   8.8619  768.189   12.545  763.203   12.520  277.142   2.2632  276.241   2.2662 0.9010010 3.202800 
1 1 1   13    9   15 o  269.222   1.5691  724.715   8.4471  716.134   11.796  733.746   12.102  267.587   2.2042  270.857   2.2339 -3.270020 3.138286 
1 1 1   13    9   16 o  298.296   1.9086  889.947   11.386  897.176   16.186  882.866   16.020  299.495   2.7022  297.096   2.6962 2.397949 3.817232 
1 1 1   13    9   17 o  490.811   2.5894  2409.74   25.416  2431.08   36.251  2389.11   35.643  492.947   3.6770  488.676   3.6469 4.271576 5.178811 
1 1 1   13    9   18 o  149.249   1.6502  222.908   4.8419  223.397   6.2975  222.201   7.5725  149.452   2.1069  149.046   2.5403 0.4060211 3.300322 
1 1 1   13    9   19 o  141.886   1.5450  200.734   4.3655  195.039   5.8720  207.771   6.5275  139.644   2.1025  144.128   2.2645 -4.484055 3.090035 
1 1 1   13    9   20 o  287.622   2.5321  832.186   14.352  855.559   18.902  800.371   22.053  292.431   3.2319  282.812   3.8989 9.618896 5.064226 
1 1 1   13    9   21 o  269.553   1.8211  725.581   9.7648  738.525   14.644  715.219   13.103  271.710   2.6949  267.397   2.4501 4.313507 3.642134 
1 1 1   13    9   22 o  190.001   1.4677  361.010   5.5757  364.163   7.9925  358.021   7.7823  190.808   2.0944  189.193   2.0567 1.614990 2.935374 
1 1 1   13    9   23 o   74.563   1.8780   55.657   2.7982   54.531   4.0164   56.720   3.9005   73.829   2.7201   75.297   2.5901 -1.468643 3.755987 
1 1 1   13    9   24 o  267.518   1.7286  715.597   9.2430  705.858   12.816  726.153   13.343  265.624   2.4125  269.412   2.4763 -3.788544 3.457186 
1 1 1   13    9   25 o  137.636   1.3693  189.498   3.7651  189.499   5.2009  189.497   5.4576  137.637   1.8893  137.635   1.9826 0.2868652E-02 2.738697 
1 1 1   13    9   26 o   27.499   4.2925   7.9063   2.3066   6.3952   3.2421   9.4551   3.2823   24.782   6.4716   30.216   5.6411 -5.433506 8.585046 
1 1 1   13    9   27 o   34.275   3.0786   11.688   2.1000   10.197   2.8504   13.458   3.1056   31.900   4.4677   36.651   4.2367 -4.750816 6.157117 
1 1 1   13    9   28 o  126.429   1.1029  159.869   2.7886  161.627   3.9712  158.160   3.9166  127.115   1.5621  125.744   1.5574 1.370560 2.205770 
1 1 1   13    9   29 o  152.112   1.1430  231.674   3.4645  234.017   4.7139  228.923   5.1090  152.952   1.5410  151.273   1.6887 1.678513 2.286094 
1 1 1   13    9   30 o   60.738   1.2996   37.131   1.5663   39.043   2.1208   34.837   2.3231   62.471   1.6974   59.005   1.9685 3.465252 2.599296 
1 1 1   13    9   31 o  297.259   1.6054  884.380   9.5441  889.286   13.542  879.539   13.453  298.078   2.2716  296.440   2.2692 1.637817 3.210762 
1 1 1   13    9   32 o   38.959   2.1525   15.261   1.6620   14.769   2.5035   15.649   2.2223   38.391   3.2605   39.528   2.8111 -1.137226 4.304998 
1 1 1   13    9   33 o   76.794   0.9905   58.901   1.5069   58.289   1.9931   59.717   2.3021   76.332   1.3056   77.257   1.4899 -0.9250870 1.980999 
1 1 1   13    9   34 o  220.597   1.2961  487.383   5.7097  480.873   8.2732  493.303   7.8900  219.184   1.8873  222.010   1.7769 -2.826645 2.592155 
1 1 1   13    9   35 o   46.396   1.0697   21.208   0.9804   19.566   1.2724   23.610   1.5383   44.219   1.4387   48.572   1.5835 -4.352314 2.139495 
1 1 1   13    9   36 o  116.969   0.8137  136.884   1.9033  137.423   2.6742  136.331   2.7095  117.203   1.1408  116.736   1.1605 0.4674606 1.627375 
1 1 1   13    9   37 o   30.795   1.3190   9.5214   0.8051   9.6988   1.0746   9.2943   1.2155   31.126   1.7262   30.465   1.9949 0.6615448 2.638015 
1 1 1   13    9   38 o   37.060   1.0342   13.662   0.7600   13.138   1.0025   14.369   1.1652   36.232   1.3835   37.888   1.5377 -1.656307 2.068486 
1 1 1   13    9   39 o   75.302   0.6948   56.751   1.0442   57.086   1.4332   56.371   1.5246   75.540   0.9486   75.063   1.0156 0.4770889 1.389675 
1 1 1   13    9   40 o   57.620   0.6936   33.243   0.7983   33.832   1.1072   32.606   1.1521   58.152   0.9520   57.087   1.0091 1.064899 1.387251 
1 1 1   13    9   41 o   49.787   0.6909   24.771   0.6873   24.144   0.9474   25.467   0.9986   49.124   0.9643   50.450   0.9897 -1.326313 1.381799 
1 1 1   13    9   42 o   70.766   0.6163   50.036   0.8708   49.012   1.1927   51.204   1.2744   69.993   0.8520   71.540   0.8907 -1.547020 1.232597 
1 1 1   13    9   43 o   43.011   0.8852   18.208   0.6848   17.821   0.8038   19.232   1.3081   42.201   0.9523   43.821   1.4925 -1.619587 1.770486 
1 1 1   13    9   44 o   69.574   0.7853   48.435   1.0923   47.802   1.5216   49.107   1.5690   69.106   1.1010   70.041   1.1200 -0.9351120 1.570534 
1 1 1   13    9   45 o   70.799   0.8108   50.174   1.1479   49.486   1.6079   50.889   1.6392   70.304   1.1435   71.293   1.1496 -0.9886932 1.621512 
1 1 1   13    9   46 o  122.766   0.8079  150.923   1.9832  150.943   2.7740  150.903   2.8365  122.776   1.1297  122.756   1.1554 0.2001190E-01 1.615869 
1 1 1   13    9   47 o   33.732   1.0295   11.374   0.6933   10.897   0.9459   11.929   1.0190   32.970   1.4344   34.494   1.4771 -1.523457 2.059009 
1 1 1   13    9   48 o   56.066   0.7139   31.426   0.7988   30.731   1.0898   32.233   1.1743   55.399   0.9836   56.733   1.0349 -1.334019 1.427790 
1 1 1   13    9   49 o   55.394   0.6763   30.739   0.7488   30.978   1.0417   30.484   1.0770   55.618   0.9365   55.170   0.9761 0.4479637 1.352683 
1 1 1   13    9   50 o   26.397   1.0489   7.0017   0.5522   7.0774   0.7555   6.9149   0.8092   26.554   1.4225   26.239   1.5419 0.3151169 2.097867 
1 1 1   13    9   51 o   43.220   0.6865   18.729   0.5921   18.868   0.8132   18.572   0.8639   43.394   0.9370   43.046   1.0035 0.3480453 1.372903 
1 1 1   13    9   52 o   24.277   0.9718   5.8990   0.4708   5.5135   0.6411   6.3502   0.6936   23.420   1.3687   25.133   1.3798 -1.713242 1.943522 
1 1 1   13    9   53 f   14.179   1.6157   2.0330   0.4570   2.1901   0.6770   1.9016   0.6193   14.678   2.3063   13.681   2.2634 0.9964361 3.231429 
1 1 1   13    9   54 o   13.070   1.5743   1.8298   0.3893   2.2821   0.5347   1.3196   0.5678   15.013   1.7807   11.126   2.5966 3.887271 3.148521 
1 1 1   13    9   55 o   34.563   0.5977   12.009   0.4124   12.555   0.5759   11.434   0.5909   35.375   0.8140   33.751   0.8754 1.623661 1.195363 
1 1 1   13    9   56 f   37.126   0.6135   13.832   0.4549   13.620   0.6242   14.072   0.6643   36.827   0.8474   37.425   0.8875 -0.5981979 1.227088 
1 1 1   13    9   57 o   26.448   0.6229   7.0753   0.3268   7.4025   0.4413   6.6777   0.4863   27.141   0.8129   25.756   0.9441 1.384912 1.245889 
1 1 1   13    9   58 o   32.236   0.5061   10.456   0.3178   10.516   0.4065   10.361   0.5097   32.373   0.6279   32.099   0.7939 0.2740059 1.012157 
1 1 1   13    9   59 o   31.945   0.4658   10.302   0.2927   10.535   0.3834   9.9761   0.4532   32.395   0.5917   31.495   0.7195 0.8996277 0.9315303 
1 1 1   13    9   60 f   6.4092   1.4879   0.4156   0.2173   0.3637   0.2811   0.4924   0.3423   5.9874   1.9989   6.8311   2.2045 -0.8437119 2.975806 
1 1 1   13    9   61 o   12.292   0.8361   1.6336   0.1935   1.9911   0.2555   1.1529   0.2963   14.016   0.9116   10.568   1.4019 3.447226 1.672251 
1 1 1   13    9   62 o   8.3649   1.0983   0.8213   0.1696   1.0627   0.2202   0.4696   0.2658   10.191   1.0803   6.5384   1.9125 3.652963 2.196538 
1 1 1   13    9   63 o   14.642   0.5846   2.2195   0.1621   2.3094   0.2019   2.0562   0.2720   15.110   0.6680   14.173   0.9597 0.9376068 1.169263 
1 1 1   13    9   64 o   11.569   0.6920   1.3805   0.1598   1.3844   0.2196   1.3762   0.2329   11.597   0.9469   11.540   1.0093 0.5715847E-01 1.383970 
1 1 1   13    9   65 o   6.8615   1.0493   0.5290   0.1391   0.5289   0.1863   0.5292   0.2091   6.8991   1.3986   6.8240   1.5646 0.7509041E-01 2.098638 
1 1 1   13    9   66 o   3.7051   1.0753   0.0821   0.1283   0.1169   0.1730   0.0395   0.1913   3.8462   1.5213   3.5640   1.5202 0.2822125 2.150610 
1 1 1   13    9   67 o   3.8004   1.0449   0.1272   0.1141   0.1353   0.1631   0.1195   0.1596   3.8590   1.4888   3.7418   1.4666 0.1172020 2.089881 
1 1 1   13    9   68 o   3.9049   0.9697   0.1581   0.0940   0.1146   0.1242   0.2164   0.1438   3.4748   1.3108   4.3351   1.4295 -0.8602936 1.939451 
1 1 1   13    9   69 o   6.3276   0.6341   0.4451   0.0756   0.3816   0.1165   0.4914   0.0994   5.8175   1.0390   6.8377   0.7272 -1.020172 1.268206 
1 1 1   13    9   70 o   6.0663   0.6915   0.4054   0.0809   0.5151   0.1248   0.3261   0.1062   6.8300   0.9136   5.3025   1.0383 1.527480 1.383042 
1 1 1   13    9   71 o   7.1174   0.5679   0.5521   0.0799   0.6266   0.1110   0.4722   0.1150   7.6694   0.7237   6.5653   0.8755 1.104044 1.135897 
1 1 1   13    9   72 o   3.3722   0.8220   0.1348   0.0654   0.0643   0.1413   0.1541   0.0738   3.1017   1.3142   3.6428   0.9879 -0.5411408 1.644088 
1 1 1   13    9   73 o   2.6505   0.7337   0.0583   0.0547   0.0760   0.0910   0.0483   0.0685   2.8591   1.1101   2.4419   0.9598 0.4171591 1.467491 
1 1 1   13    9   74 f   2.6749   0.6889   0.0610   0.0450   0.1097   0.0822   0.0401   0.0538   3.1355   1.0803   2.2143   0.8552 0.9211726 1.377825 
1 1 1   13    9   75 o   2.4746   0.7223   0.0366   0.0584   0.0074   0.0915   0.0567   0.0759   2.3665   1.0312   2.5827   1.0117 -0.2162588 1.444606 
1 1 1   13    9   76 o   2.5980   0.6989   0.0611   0.0516   0.0257   0.0817   0.0847   0.0667   2.3847   1.0041   2.8112   0.9724 -0.4265029 1.397799 
1 1 1   13    9   77 o   3.3779   0.5780   0.1279   0.0387   0.1218   0.0538   0.1344   0.0556   3.2936   0.8195   3.4623   0.8152 -0.1686881 1.155913 
1 1 1   13   10    0 o  354.900   1.9150  1259.88   19.220  1259.88   19.220  1259.88   19.220  354.900   2.7082  354.900   2.7082 0.000000 0.000000 
1 1 1   13   10    1 o  500.450   2.5406  2504.99   25.426  2526.54   36.302  2484.25   35.623  502.561   3.6117  498.339   3.5742 4.222168 5.081285 
1 1 1   13   10    2 o  345.022   1.8744  1190.55   12.933  1197.68   18.400  1183.59   18.183  346.043   2.6587  344.002   2.6428 2.041046 3.748750 
1 1 1   13   10    3 o  422.140   2.4718  1783.16   20.852  1797.46   28.977  1767.80   30.030  423.899   3.4179  420.381   3.5717 3.518585 4.943601 
1 1 1   13   10    4 o   93.792   1.8005   87.803   3.3726   91.293   4.9312   84.736   4.6230   95.539   2.5807   92.045   2.5113 3.494171 3.600915 
1 1 1   13   10    5 o  617.585   3.0762  3815.85   37.995  3797.53   53.439  3834.58   54.032  616.086   4.3370  619.083   4.3639 -2.996338 6.152443 
1 1 1   13   10    6 o  627.654   3.1220  3941.55   39.191  3943.91   55.481  3939.20   55.368  627.841   4.4184  627.466   4.4120 0.3746948 6.244049 
1 1 1   13   10    7 o  424.462   2.3114  1803.42   19.559  1786.52   28.764  1817.94   26.675  422.607   3.4031  426.317   3.1286 -3.710144 4.622707 
1 1 1   13   10    8 o  280.672   1.7632  788.244   9.8906  798.196   13.781  777.671   14.204  282.501   2.4391  278.843   2.5469 3.657898 3.526448 
1 1 1   13   10    9 o  112.665   1.7338  126.954   3.9063  126.930   5.4792  126.979   5.5707  112.654   2.4319  112.675   2.4720 -0.2125549E-01 3.467688 
1 1 1   13   10   10 o  307.041   1.9993  942.998   12.276  953.995   17.352  931.978   17.371  308.834   2.8093  305.248   2.8454 3.585327 3.998555 
1 1 1   13   10   11 o  465.985   2.4999  2171.15   23.174  2162.07   31.170  2182.37   34.652  464.905   3.3523  467.066   3.7095 -2.160461 4.999851 
1 1 1   13   10   12 o  507.132   2.6826  2574.65   27.135  2548.63   39.754  2597.35   37.130  504.723   3.9382  509.541   3.6435 -4.818329 5.365142 
1 1 1   13   10   13 o  637.023   3.1601  4060.39   40.260  4045.98   56.671  4075.07   57.205  635.883   4.4561  638.163   4.4820 -2.279480 6.320224 
1 1 1   13   10   14 o  199.167   1.7560  396.787   6.9935  387.659   9.8791  405.957   9.9017  196.870   2.5090  201.464   2.4574 -4.593582 3.512018 
1 1 1   13   10   15 o  303.958   1.8383  923.567   11.169  940.250   16.115  908.143   15.494  306.597   2.6280  301.319   2.5711 5.278442 3.676551 
1 1 1   13   10   16 o  553.703   3.1875  3068.26   35.298  3067.05   49.942  3069.47   49.897  553.593   4.5107  553.813   4.5048 -0.2194214 6.374964 
1 1 1   13   10   17 o  470.849   2.6101  2218.03   24.577  2232.89   35.048  2203.66   34.473  472.398   3.7096  469.300   3.6728 3.098816 5.220156 
1 1 1   13   10   18 o  140.108   1.5603  196.344   4.3713  196.411   6.2491  196.280   6.1169  140.131   2.2297  140.085   2.1833 0.4612732E-01 3.120662 
1 1 1   13   10   19 o  267.162   1.7448  713.802   9.3218  704.027   13.051  723.983   13.319  265.296   2.4597  269.029   2.4754 -3.733215 3.489660 
1 1 1   13   10   20 o  176.102   1.7474  309.880   6.1363  305.951   8.3382  314.522   9.0633  174.888   2.3839  177.317   2.5557 -2.428757 3.494886 
1 1 1   13   10   21 o  299.452   1.8388  896.274   10.979  887.191   14.913  907.021   16.221  297.802   2.5039  301.102   2.6936 -3.300873 3.677637 
1 1 1   13   10   22 o  119.068   2.0083  141.164   4.5654  144.151   7.7443  139.572   5.6520  120.019   3.2263  118.117   2.3925 1.901993 4.016607 
1 1 1   13   10   23 o  124.093   1.5375  154.152   3.8129  157.356   5.3256  150.781   5.4616  125.418   2.1231  122.768   2.2244 2.650482 3.074987 
1 1 1   13   10   24 o  136.495   1.4401  186.363   3.9175  186.180   5.3210  186.581   5.7887  136.423   1.9502  136.566   2.1194 -0.1423798 2.880108 
1 1 1   13   10   25 o  324.271   1.8584  1051.68   12.045  1036.97   16.699  1067.63   17.390  321.912   2.5937  326.630   2.6621 -4.718109 3.716707 
1 1 1   13   10   26 o  217.472   1.4267  473.001   6.2002  476.700   8.9694  469.616   8.5803  218.284   2.0545  216.660   1.9801 1.624512 2.853417 
1 1 1   13   10   27 o  159.108   1.1979  253.286   3.8112  255.513   5.3483  250.989   5.4323  159.820   1.6732  158.397   1.7148 1.422516 2.395857 
1 1 1   13   10   28 o  256.750   1.5273  659.247   7.8368  649.930   10.842  669.441   11.341  254.854   2.1271  258.646   2.1923 -3.791870 3.054627 
1 1 1   13   10   29 o  132.387   1.1271  175.233   2.9768  173.927   4.0612  176.749   4.3762  131.856   1.5400  132.918   1.6462 -1.062103 2.254237 
1 1 1   13   10   30 o  119.945   1.1877  142.717   2.7658  148.943   4.5326  139.024   3.4911  122.005   1.8575  117.885   1.4807 4.119308 2.375486 
1 1 1   13   10   31 o   74.027   0.9916   54.955   1.4644   57.467   2.0318   52.239   2.1124   75.793   1.3404   72.261   1.4616 3.532440 1.983169 
1 1 1   13   10   32 o  189.741   1.0849  360.186   4.1164  358.395   5.7596  362.056   5.8853  189.260   1.5216  190.222   1.5470 -0.9623566 2.169870 
1 1 1   13   10   33 o   65.171   0.9573   42.462   1.2428   42.137   1.6816   42.854   1.8450   64.898   1.2956   65.445   1.4096 -0.5472870 1.914533 
1 1 1   13   10   34 o   32.060   1.4996   10.320   0.9490   10.468   1.2505   10.118   1.4575   32.337   1.9335   31.784   2.2928 0.5524654 2.999238 
1 1 1   13   10   35 o   38.801   1.2038   14.891   0.9249   13.893   1.2100   16.294   1.4344   37.257   1.6238   40.345   1.7777 -3.088142 2.407684 
1 1 1   13   10   36 o  117.230   0.8033  137.479   1.8821  137.101   2.6097  137.890   2.7169  117.063   1.1147  117.397   1.1571 -0.3341293 1.606676 
1 1 1   13   10   37 o   85.617   0.7474   73.345   1.2784   73.517   1.7696   73.156   1.8489   85.723   1.0322   85.511   1.0811 0.2123108 1.494714 
1 1 1   13   10   38 o   59.307   0.8000   35.477   0.9371   37.281   1.2506   33.167   1.4151   61.044   1.0244   57.571   1.2290 3.472702 1.599918 
1 1 1   13   10   39 o   44.754   0.8385   20.026   0.7432   19.921   0.9832   20.166   1.1351   44.620   1.1018   44.889   1.2644 -0.2688026 1.677061 
1 1 1   13   10   40 o  100.118   0.7007  100.301   1.4030  101.700   1.9818   98.896   1.9865  100.819   0.9829   99.418   0.9991 1.400520 1.401470 
1 1 1   13   10   41 o   45.295   0.7298   20.461   0.6577   19.899   0.8808   21.171   0.9888   44.594   0.9876   45.995   1.0748 -1.400719 1.459689 
1 1 1   13   10   42 o   93.375   0.6496   87.198   1.2125   85.953   1.6839   88.538   1.7473   92.684   0.9084   94.066   0.9287 -1.382423 1.299138 
1 1 1   13   10   43 f  137.796   0.7791  190.025   2.1464  188.680   2.9941  191.447   3.0787  137.296   1.0904  138.296   1.1131 -1.000397 1.558143 
1 1 1   13   10   44 o   92.359   0.6244   85.281   1.1518   83.930   1.5821   86.805   1.6801   91.582   0.8637   93.135   0.9019 -1.552383 1.248830 
1 1 1   13   10   45 o   85.550   0.7327   73.263   1.2531   73.035   1.7453   73.505   1.8002   85.414   1.0217   85.685   1.0505 -0.2714615 1.465356 
1 1 1   13   10   46 o   57.202   0.7621   32.800   0.8696   33.293   1.1930   32.241   1.2702   57.664   1.0344   56.739   1.1194 0.9247475 1.524136 
1 1 1   13   10   47 o   26.368   1.2424   7.0162   0.6507   7.3468   0.8836   6.6245   0.9619   27.057   1.6329   25.678   1.8729 1.378733 2.484763 
1 1 1   13   10   48 o   72.368   0.6583   52.443   0.9517   52.430   1.3160   52.457   1.3780   72.360   0.9094   72.375   0.9520 -0.1412964E-01 1.316512 
1 1 1   13   10   49 o   66.347   0.6352   44.072   0.8414   43.909   1.1559   44.257   1.2272   66.219   0.8728   66.476   0.9231 -0.2571335 1.270353 
1 1 1   13   10   50 o   21.418   1.2185   4.6316   0.5193   4.7856   0.7071   4.4513   0.7652   21.814   1.6207   21.023   1.8198 0.7912693 2.436904 
1 1 1   13   10   51 o   31.819   0.8200   10.150   0.5204   10.020   0.7080   10.303   0.7676   31.601   1.1201   32.037   1.1980 -0.4352074 1.640068 
1 1 1   13   10   52 o   8.2369   2.1049   0.5871   0.4467   0.6640   0.6174   0.5026   0.6471   8.4747   2.9567   7.9991   2.9968 0.4755616 4.209888 
1 1 1   13   10   53 o   33.268   0.7209   11.149   0.4761   11.464   0.6411   10.761   0.7110   33.803   0.9482   32.733   1.0861 1.069679 1.441763 
1 1 1   13   10   54 o   37.811   0.6113   14.361   0.4597   14.479   0.6196   14.216   0.6855   37.991   0.8155   37.631   0.9108 0.3604431 1.222514 
1 1 1   13   10   55 o   14.635   1.2768   2.1848   0.3605   2.1956   0.4545   2.1664   0.5919   14.719   1.5440   14.550   2.0339 0.1691246 2.553560 
1 1 1   13   10   56 o   39.666   0.5355   15.799   0.4248   15.703   0.6018   15.894   0.5998   39.546   0.7609   39.787   0.7537 -0.2410164 1.070991 
1 1 1   13   10   57 o   48.797   0.4492   23.886   0.4358   23.835   0.5853   23.949   0.6529   48.747   0.6004   48.846   0.6683 -0.9921646E-01 0.8983580 
1 1 1   13   10   58 o   13.889   0.9276   1.9724   0.2554   2.0425   0.3430   1.8853   0.3825   14.186   1.2091   13.593   1.4070 0.5924902 1.855139 
1 1 1   13   10   59 o   8.6720   1.3459   0.8013   0.2255   0.7016   0.2968   0.9374   0.3468   8.0414   1.8776   9.3026   1.9288 -1.261257 2.691796 
1 1 1   13   10   60 o   9.2927   1.1406   0.9185   0.2035   0.9570   0.2684   0.8664   0.3120   9.6405   1.3921   8.9448   1.8072 0.6957026 2.281212 
1 1 1   13   10   61 o   4.3807   1.2810   0.0433   0.1860  -0.0701   0.2456   0.1956   0.2847   3.7014   1.6452   5.0601   1.9639 -1.358714 2.561947 
1 1 1   13   10   62 o   14.905   0.5890   2.2781   0.1695   2.3429   0.2154   2.1726   0.2748   15.219   0.7077   14.591   0.9416 0.6278000 1.177922 
1 1 1   13   10   63 o   8.2955   1.0211   0.7429   0.1654   0.7689   0.2288   0.7144   0.2394   8.5367   1.3398   8.0542   1.5414 0.4825153 2.042280 
1 1 1   13   10   64 o   7.5758   1.0270   0.6453   0.1501   0.7994   0.2070   0.4747   0.2178   8.7130   1.1879   6.4386   1.6757 2.274439 2.054066 
1 1 1   13   10   65 o   4.3989   1.1954   0.1779   0.1484   0.1744   0.2078   0.1816   0.2119   4.3695   1.6814   4.4283   1.6997 -0.5884647E-01 2.390862 
1 1 1   13   10   66 o   3.6518   1.0597   0.0851   0.1229   0.0874   0.1614   0.0819   0.1896   3.5741   1.4480   3.7295   1.5478 -0.1554048 2.119490 
1 1 1   13   10   67 o   7.7485   0.7356   0.6870   0.1027   0.8820   0.1384   0.4479   0.1533   9.2183   0.7508   6.2787   1.2652 2.939590 1.471178 
1 1 1   13   10   68 o   14.161   0.2639   2.0857   0.0692   2.1912   0.0847   1.8733   0.1202   14.750   0.2872   13.572   0.4428 1.177894 0.5277478 
1 1 1   13   10   69 o   4.9305   0.8112   0.2858   0.0850   0.4314   0.1228   0.1518   0.1178   6.2331   0.9853   3.6278   1.2890 2.605235 1.622478 
1 1 1   13   10   70 o   5.9129   0.6447   0.3756   0.0707   0.5839   0.1104   0.2312   0.0919   7.3885   0.7472   4.4373   1.0508 2.951177 1.289406 
1 1 1   13   10   71 o   2.7015   0.7810   0.0417   0.0661   0.0962   0.1073   0.0084   0.0839   3.1134   1.2062   2.2896   0.9924 0.8237445 1.561922 
1 1 1   13   10   72 o   2.3143   0.7308  -0.0298   0.0722   0.0363   0.0995  -0.1033   0.1048   2.6287   1.1076   2.0000   0.9536 0.6287178 1.461558 
1 1 1   13   10   73 o   6.8003   0.3020   0.3833   0.0313   0.6262   0.0824   0.3425   0.0338   7.7786   0.5297   5.8219   0.2901 1.956692 0.6039410 
1 1 1   13   10   74 o   3.1733   0.7198   0.1089   0.0559   0.1700   0.0790   0.0478   0.0790   3.8136   1.0173   2.5330   1.0186 1.280557 1.439536 
1 1 1   13   10   75 o   3.1616   0.7365   0.1144   0.0546   0.0885   0.0859   0.1319   0.0708   2.9423   1.0940   3.3809   0.9863 -0.4385612 1.472971 
1 1 1   13   10   76 o   2.6547   0.7132   0.0609   0.0508   0.0912   0.0841   0.0435   0.0637   2.9585   1.0855   2.3508   0.9254 0.6076381 1.426408 
1 1 1   13   10   77 o   2.8881   0.6326   0.0942   0.0445   0.0301   0.0713   0.1352   0.0570   2.3098   0.9534   3.4664   0.8316 -1.156605 1.265142 
1 1 1   13   11    0 o  558.358   2.8066  3118.79   44.318  3118.79   44.318  3118.79   44.318  558.358   3.9691  558.358   3.9691 0.000000 0.000000 
1 1 1   13   11    1 o  392.544   2.7287  1541.44   21.421  1551.55   30.487  1531.58   30.106  393.815   3.8707  391.274   3.8472 2.541351 5.457384 
1 1 1   13   11    2 o  308.582   1.9423  952.208   11.975  947.687   16.546  957.180   17.353  307.814   2.6877  309.349   2.8048 -1.535034 3.884658 
1 1 1   13   11    3 f  602.187   3.0081  3627.91   36.227  3648.26   51.567  3608.07   50.905  603.854   4.2698  600.521   4.2384 3.333557 6.016283 
1 1 1   13   11    4 o  362.515   1.9456  1314.07   14.103  1296.88   19.699  1332.14   20.200  360.084   2.7354  364.945   2.7675 -4.861664 3.891183 
1 1 1   13   11    5 o  794.233   3.9043  6313.50   62.017  6326.62   87.904  6300.50   87.509  795.053   5.5282  793.412   5.5147 1.641235 7.808528 
1 1 1   13   11    6 o  284.072   2.1115  806.217   11.941  797.384   16.095  817.034   17.811  282.347   2.8502  285.798   3.1160 -3.451141 4.222903 
1 1 1   13   11    7 o  381.418   2.0636  1454.34   15.711  1468.04   22.991  1442.34   21.520  383.099   3.0007  379.737   2.8336 3.362518 4.127123 
1 1 1   13   11    8 o  177.226   1.7654  313.014   6.1919  306.583   8.1471  321.809   9.5272  175.081   2.3267  179.371   2.6557 -4.290375 3.530755 
1 1 1   13   11    9 o  389.560   2.1993  1517.96   17.115  1516.62   23.637  1519.45   24.815  389.382   3.0352  389.739   3.1836 -0.3576355 4.398579 
1 1 1   13   11   10 o  427.832   2.3630  1827.97   20.156  1793.88   27.328  1868.64   29.847  423.470   3.2267  432.194   3.4530 -8.723694 4.725957 
1 1 1   13   11   11 o  634.057   3.6515  4024.52   46.025  4018.70   68.963  4029.20   61.804  633.612   5.4421  634.503   4.8702 -0.8906860 7.303098 
1 1 1   13   11   12 o  521.484   3.0246  2720.68   31.539  2747.44   45.155  2695.18   44.071  523.985   4.3088  518.982   4.2459 5.002869 6.049224 
1 1 1   13   11   13 o  325.941   2.3110  1059.98   14.878  1080.56   23.022  1045.22   19.497  328.641   3.5026  323.241   3.0158 5.399506 4.622041 
1 1 1   13   11   14 o  190.968   1.6132  365.189   6.1509  356.401   8.8993  373.227   8.5111  188.764   2.3573  193.172   2.2030 -4.407364 3.226426 
1 1 1   13   11   15 o  391.800   2.5086  1538.16   19.547  1557.94   26.380  1514.07   29.110  394.610   3.3425  388.990   3.7417 5.619934 5.017262 
1 1 1   13   11   16 o  182.014   1.5744  331.462   5.7255  329.238   8.2704  333.509   7.9342  181.427   2.2793  182.602   2.1725 -1.175079 3.148797 
1 1 1   13   11   17 o  327.994   2.0269  1076.03   13.293  1066.86   18.558  1085.68   19.050  326.561   2.8414  329.427   2.8914 -2.865143 4.053824 
1 1 1   13   11   18 o  140.048   1.4075  196.182   3.9417  200.176   5.5847  192.217   5.5642  141.468   1.9738  138.627   2.0069 2.841293 2.814901 
1 1 1   13   11   19 o  286.057   1.7703  818.796   10.125  808.717   14.438  828.550   14.204  284.323   2.5390  287.792   2.4677 -3.468536 3.540622 
1 1 1   13   11   20 o   97.405   1.5301   95.629   2.9403   99.826   3.9024   90.117   4.4721   99.899   1.9532   94.911   2.3560 4.988037 3.060293 
1 1 1   13   11   21 o  234.920   1.4302  552.068   6.7195  557.675   9.5093  546.477   9.4963  236.111   2.0137  233.728   2.0315 2.383255 2.860417 
1 1 1   13   11   22 o   37.905   2.7609   14.821   2.0303   17.127   2.7135   11.887   3.0603   41.364   3.2801   34.446   4.4421 6.917339 5.521875 
1 1 1   13   11   23 o  261.563   1.5050  684.425   7.8728  691.420   11.178  677.541   11.090  262.889   2.1260  260.237   2.1308 2.652130 3.010013 
1 1 1   13   11   24 o  209.328   1.3022  437.760   5.4443  427.949   7.4730  448.858   7.9478  206.833   1.8065  211.823   1.8760 -4.989731 2.604432 
1 1 1   13   11   25 o  139.377   1.1666  194.436   3.2501  200.106   4.5677  188.622   4.6254  141.437   1.6147  137.316   1.6842 4.120239 2.333246 
1 1 1   13   11   26 o  230.942   1.3516  533.624   6.2424  535.356   8.8002  531.870   8.8564  231.320   1.9022  230.565   1.9206 0.7554626 2.703127 
1 1 1   13   11   27 o  138.137   1.2955  189.414   3.5350  200.186   5.5076  181.868   4.6098  141.446   1.9469  134.828   1.7095 6.617493 2.590909 
1 1 1   13   11   28 o  140.185   1.2714  196.268   3.5248  198.992   5.4216  194.274   4.6390  141.020   1.9223  139.350   1.6645 1.670715 2.542778 
1 1 1   13   11   29 o  140.421   1.1507  197.288   3.2237  197.393   4.4067  197.167   4.7281  140.464   1.5686  140.378   1.6841 0.8578491E-01 2.301463 
1 1 1   13   11   30 o   91.610   1.0503   83.758   1.9168   81.747   2.5855   86.212   2.8561   90.394   1.4301   92.826   1.5384 -2.432167 2.100503 
1 1 1   13   11   31 o  104.851   0.9854  109.933   2.0653  111.691   2.9800  108.308   2.8650  105.657   1.4102  104.046   1.3768 1.611198 1.970842 
1 1 1   13   11   32 o  164.998   1.2166  272.706   4.0069  276.503   5.5178  268.470   5.8282  166.219   1.6598  163.777   1.7793 2.441788 2.433281 
1 1 1   13   11   33 o   89.093   0.8413   79.464   1.4980   82.271   2.1080   76.600   2.1291   90.685   1.1623   87.501   1.2166 3.183281 1.682553 
1 1 1   13   11   34 o  104.504   0.8494  109.221   1.7642  108.880   2.3643  109.650   2.6499  104.323   1.1332  104.686   1.2656 -0.3628464 1.698803 
1 1 1   13   11   35 o   93.067   0.8075   86.638   1.5027   87.538   2.1524   85.783   2.0990   93.538   1.1505   92.596   1.1334 0.9418564 1.615029 
1 1 1   13   11   36 o   85.508   0.7591   72.929   1.2940   70.589   1.7490   75.759   1.9233   83.998   1.0411   87.017   1.1051 -3.019356 1.518273 
1 1 1   13   11   37 o  114.376   0.8093  130.911   1.8502  131.323   2.5734  130.470   2.6621  114.563   1.1231  114.188   1.1657 0.3751373 1.618698 
1 1 1   13   11   38 o   87.134   0.7303   76.031   1.2672   76.709   1.7187   75.223   1.8759   87.563   0.9814   86.705   1.0818 0.8571701 1.460623 
1 1 1   13   11   39 o   86.831   0.6934   75.415   1.2007   75.150   1.6356   75.724   1.7683   86.667   0.9436   86.994   1.0163 -0.3267441 1.386826 
1 1 1   13   11   40 f   74.520   0.6616   55.398   0.9806   54.078   1.3125   57.068   1.4754   73.519   0.8926   75.520   0.9768 -2.001343 1.323206 
1 1 1   13   11   41 o   57.731   0.6664   33.337   0.7664   33.207   1.0377   33.493   1.1369   57.609   0.9007   57.853   0.9826 -0.2444191 1.332892 
1 1 1   13   11   42 o   21.057   1.2942   4.5666   0.5293   5.1477   0.7008   3.7950   0.8075   22.667   1.5459   19.447   2.0761 3.219713 2.588437 
1 1 1   13   11   43 o   28.314   0.8857   7.9574   0.4969   7.5439   0.6526   8.5278   0.7664   27.448   1.1887   29.179   1.3132 -1.730982 1.771353 
1 1 1   13   11   44 o  112.750   0.6760  127.235   1.5237  126.872   2.1220  127.622   2.1893  112.585   0.9424  112.914   0.9695 -0.3292313 1.352042 
1 1 1   13   11   45 o   36.713   0.6130   13.483   0.4500   13.812   0.6462   13.172   0.6269   37.149   0.8698   36.278   0.8640 0.8705788 1.225986 
1 1 1   13   11   46 o   35.615   0.6781   12.570   0.4755   12.005   0.6145   13.415   0.7508   34.630   0.8872   36.600   1.0257 -1.970730 1.356176 
1 1 1   13   11   47 o   48.444   0.7603   23.354   0.7336   21.840   0.9845   25.244   1.1001   46.692   1.0542   50.195   1.0958 -3.502995 1.520572 
1 1 1   13   11   48 o   13.788   2.0768   2.0244   0.5634   2.4469   0.7622   1.5154   0.8366   15.560   2.4492   12.015   3.3548 3.545510 4.153699 
1 1 1   13   11   49 o   78.178   0.6290   61.228   0.9831   61.493   1.3725   60.949   1.4088   78.354   0.8758   78.003   0.9030 0.3512115 1.258008 
1 1 1   13   11   50 o   60.250   0.6374   36.434   0.7662   37.317   1.0559   35.451   1.1137   61.028   0.8651   59.473   0.9363 1.555752 1.274775 
1 1 1   13   11   51 o   89.316   0.6500   80.000   1.1606   80.929   1.6227   79.028   1.6605   89.850   0.9030   88.782   0.9352 1.068909 1.299974 
1 1 1   13   11   52 o   20.671   1.1143   4.2699   0.4582   3.9250   0.6108   4.7139   0.6930   19.728   1.5480   21.614   1.6032 -1.885380 2.228583 
1 1 1   13   11   53 o   27.850   0.7693   7.8393   0.4248   8.1612   0.5721   7.4437   0.6343   28.502   1.0037   27.198   1.1660 1.303534 1.538520 
1 1 1   13   11   54 o   11.349   1.6167   1.4142   0.3539   1.7418   0.4709   0.9895   0.5362   13.084   1.7998   9.6147   2.6861 3.468915 3.233316 
1 1 1   13   11   55 o   14.931   1.0922   2.2659   0.3231   2.2698   0.4288   2.2608   0.4912   14.962   1.4331   14.899   1.6486 0.6299591E-01 2.184411 
1 1 1   13   11   56 o   32.451   0.5372   10.580   0.3486   10.387   0.4922   10.775   0.4938   32.152   0.7655   32.750   0.7539 -0.5981712 1.074405 
1 1 1   13   11   57 o   32.001   0.4715   10.275   0.3005   10.178   0.4059   10.392   0.4469   31.840   0.6374   32.162   0.6948 -0.3214722 0.9429049 
1 1 1   13   11   58 o   5.7769   1.4976   0.2748   0.2373   0.4428   0.3241   0.0805   0.3485   6.5483   2.1462   5.0056   2.0892 1.542684 2.995175 
1 1 1   13   11   59 o   6.5860   1.4923   0.4584   0.2214   0.4625   0.2949   0.4530   0.3353   6.5782   2.0354   6.5937   2.1830 -0.1551247E-01 2.984676 
1 1 1   13   11   60 o   24.531   0.4595   6.0451   0.2224   5.9560   0.2906   6.1711   0.3454   24.327   0.5973   24.734   0.6983 -0.4065247 0.9189429 
1 1 1   13   11   61 o   15.819   0.6252   2.5776   0.1949   2.8170   0.2627   2.2848   0.2906   16.673   0.7879   14.965   0.9709 1.708113 1.250367 
1 1 1   13   11   62 o   6.8656   1.2318   0.5176   0.1714   0.3831   0.2286   0.6903   0.2590   5.8709   1.7870   7.8603   1.6958 -1.989376 2.463537 
1 1 1   13   11   63 o   13.660   0.6814   1.9530   0.1813   1.7946   0.2837   2.0623   0.2357   13.130   1.0805   14.190   0.8305 -1.059933 1.362802 
1 1 1   13   11   64 f   15.326   0.4534   2.3911   0.1387   2.3843   0.1896   2.3989   0.2033   15.312   0.6191   15.340   0.6627 -0.2846622E-01 0.9068991 
1 1 1   13   11   65 o   12.579   0.4932   1.6166   0.1237   1.7995   0.1811   1.4566   0.1694   13.249   0.6836   11.908   0.7113 1.340980 0.9864978 
1 1 1   13   11   66 o   12.732   0.3996   1.7029   0.0974   1.8593   0.1248   1.4593   0.1557   13.545   0.4606   11.920   0.6531 1.625175 0.7991672 
1 1 1   13   11   67 o   7.3359   0.6278   0.5706   0.0920   0.5509   0.1269   0.5924   0.1336   7.2065   0.8804   7.4654   0.8951 -0.2589111 1.255549 
1 1 1   13   11   68 o   2.8058   0.8408   0.0344   0.0824   0.0600   0.1127   0.0052   0.1207   2.9341   1.2027   2.6774   1.1752 0.2567489 1.681570 
1 1 1   13   11   69 o   2.5399   0.8010  -0.0073   0.0827  -0.0116   0.1217  -0.0035   0.1127   2.5614   1.1477   2.5183   1.1175 0.4302669E-01 1.601911 
1 1 1   13   11   70 o   4.3848   0.7983   0.2226   0.0716   0.3129   0.1100   0.1561   0.0944   5.1459   1.1009   3.6237   1.1563 1.522175 1.596564 
1 1 1   13   11   71 o   6.9166   0.5212   0.5160   0.0711   0.5887   0.0987   0.4374   0.1026   7.4723   0.6603   6.3608   0.8066 1.111553 1.042346 
1 1 1   13   11   72 o   3.8189   0.7056   0.1592   0.0518   0.2067   0.0918   0.1370   0.0628   4.1707   1.0886   3.4671   0.8980 0.7035990 1.411210 
1 1 1   13   11   73 o   5.0744   0.6254   0.2998   0.0593   0.3880   0.0808   0.1969   0.0872   6.0636   0.6659   4.0853   1.0589 1.978311 1.250863 
1 1 1   13   11   74 o   2.9039   0.7863   0.0815   0.0631   0.0813   0.0988   0.0816   0.0821   2.9502   1.1543   2.8575   1.0680 0.9268498E-01 1.572572 
1 1 1   13   11   75 o   3.0327   0.7420   0.1010   0.0543   0.0985   0.0861   0.1025   0.0699   3.0377   1.0996   3.0276   0.9966 0.1011062E-01 1.483988 
1 1 1   13   11   76 o   2.4161   0.6569   0.0504   0.0448   0.0533   0.0629   0.0475   0.0638   2.4419   0.9290   2.3903   0.9291 0.5163336E-01 1.313892 
1 1 1   13   12    0 o  551.433   2.7706  3042.00   43.207  3042.00   43.207  3042.00   43.207  551.433   3.9182  551.433   3.9182 0.000000 0.000000 
1 1 1   13   12    1 o  231.709   1.4908  536.966   6.9086  537.395   9.7824  536.538   9.7580  231.801   2.1101  231.616   2.1065 0.1848907 2.981573 
1 1 1   13   12    2 o  215.203   1.5362  464.156   6.5977  442.362   9.4944  484.507   9.1748  210.307   2.2573  220.100   2.0842 -9.793030 3.072352 
1 1 1   13   12    3 o  388.392   2.1344  1508.88   16.579  1514.68   23.555  1503.19   23.338  389.130   3.0267  387.653   3.0102 1.477051 4.268726 
1 1 1   13   12    4 o  324.604   2.0155  1053.36   13.057  1044.97   17.856  1063.00   19.142  323.218   2.7622  325.990   2.9360 -2.771942 4.031063 
1 1 1   13   12    5 o  195.489   1.5147  382.468   5.9168  375.227   8.5009  389.272   8.2404  193.692   2.1944  197.285   2.0884 -3.593460 3.029389 
1 1 1   13   12    6 o  206.740   1.7058  428.036   7.0259  421.129   10.358  433.923   9.5624  205.192   2.5239  208.289   2.2955 -3.097504 3.411610 
1 1 1   13   12    7 o  178.694   1.9825  319.810   7.0692  326.149   9.7325  312.732   10.285  180.572   2.6949  176.815   2.9084 3.757004 3.965024 
1 1 1   13   12    8 o  327.801   2.0623  1074.83   13.520  1063.96   19.054  1085.84   19.187  326.132   2.9212  329.469   2.9117 -3.337280 4.124525 
1 1 1   13   12    9 f  164.823   1.5652  271.637   5.1589  265.203   7.2300  278.310   7.3633  162.835   2.2201  166.810   2.2071 -3.975372 3.130478 
1 1 1   13   12   10 o  207.707   1.7252  431.523   7.1280  431.484   9.5948  431.572   10.648  207.699   2.3098  207.715   2.5632 -0.1577759E-01 3.450377 
1 1 1   13   12   11 o  277.609   1.8022  771.195   9.9986  779.802   13.920  762.024   14.371  279.212   2.4928  276.007   2.6033 3.204498 3.604358 
1 1 1   13   12   12 o  197.958   1.5742  391.924   6.2318  399.444   8.8575  384.553   8.7694  199.839   2.2162  196.078   2.2362 3.760803 3.148336 
1 1 1   13   12   13 o  299.437   1.8213  896.917   10.907  897.666   15.352  896.154   15.497  299.564   2.5624  299.310   2.5888 0.2534485 3.642546 
1 1 1   13   12   14 o   75.853   2.2701   57.158   3.3894   55.365   4.3869   59.813   5.3387   74.391   2.9485   77.316   3.4525 -2.924416 4.540245 
1 1 1   13   12   15 o  239.650   1.5813  574.423   7.5784  570.528   10.632  578.445   10.805  238.825   2.2260  240.476   2.2465 -1.650665 3.162574 
1 1 1   13   12   16 o  295.444   1.6959  872.958   10.019  862.892   14.004  883.513   14.340  293.701   2.3841  297.188   2.4126 -3.487427 3.391861 
1 1 1   13   12   17 o   72.565   2.1861   52.827   3.1565   59.338   4.4852   46.437   4.4430   77.010   2.9121   68.120   3.2612 8.889267 4.372131 
1 1 1   13   12   18 o  138.845   1.2853  192.752   3.5679  190.200   4.9648  195.476   5.1308  137.896   1.8002  139.795   1.8351 -1.898666 2.570672 
1 1 1   13   12   19 o   74.337   1.6123   55.344   2.3831   55.851   3.2102   54.722   3.5569   74.718   2.1482   73.956   2.4047 0.7627258 3.224525 
1 1 1   13   12   20 o  137.656   1.2880  189.164   3.4997  187.197   4.5817  191.920   5.4224  136.801   1.6746  138.510   1.9574 -1.708328 2.575972 
1 1 1   13   12   21 o  265.036   1.4656  702.740   7.7681  702.404   10.922  703.085   11.051  264.972   2.0609  265.099   2.0843 -0.1271973 2.931157 
1 1 1   13   12   22 o  111.333   1.2626  123.833   2.8087  127.499   4.0817  120.536   3.8709  112.896   1.8077  109.771   1.7632 3.125069 2.525230 
1 1 1   13   12   23 o  147.530   1.1155  217.936   3.2841  221.342   4.5180  214.120   4.7822  148.755   1.5186  146.305   1.6343 2.449966 2.230945 
1 1 1   13   12   24 o  146.887   1.2486  215.807   3.6676  213.194   5.1400  218.517   5.2349  145.981   1.7605  147.792   1.7710 -1.810669 2.497195 
1 1 1   13   12   25 o  183.029   1.2842  335.184   4.7006  339.010   6.6384  331.338   6.6568  184.077   1.8032  181.981   1.8290 2.096054 2.568379 
1 1 1   13   12   26 o   35.740   1.9543   12.734   1.3938   11.749   1.9024   13.875   2.0479   34.255   2.7768   37.226   2.7506 -2.970757 3.908525 
1 1 1   13   12   27 o  124.378   0.9681  154.746   2.4081  154.245   3.3861  155.258   3.4254  124.175   1.3634  124.581   1.3747 -0.4066772 1.936205 
1 1 1   13   12   28 o  173.320   1.0523  300.541   3.6477  301.466   5.1506  299.610   5.1667  173.588   1.4836  173.052   1.4928 0.5357208 2.104646 
1 1 1   13   12   29 o  180.385   1.1093  325.223   3.9787  322.327   5.3348  328.853   5.9725  179.486   1.4861  181.283   1.6473 -1.796753 2.218590 
1 1 1   13   12   30 o   59.424   1.1408   35.239   1.3531   33.880   1.8440   36.824   1.9917   58.187   1.5845   60.661   1.6417 -2.474010 2.281632 
1 1 1   13   12   31 o   47.417   1.5137   22.473   1.3962   22.686   2.2588   22.342   1.7762   47.591   2.3732   47.243   1.8799 0.3480301 3.027494 
1 1 1   13   12   32 o  169.441   1.0405  287.306   3.5259  287.924   4.9742  286.681   4.9988  169.625   1.4662  169.258   1.4767 0.3674164 2.080963 
1 1 1   13   12   33 o   13.628   3.1938   1.7539   1.0330   2.2318   1.4269   1.2277   1.4974   14.824   4.4553   12.431   4.5774 2.393223 6.387649 
1 1 1   13   12   34 o   49.941   1.1121   24.953   1.1086   24.774   1.5178   25.158   1.6230   49.750   1.5255   50.132   1.6188 -0.3816833 2.224275 
1 1 1   13   12   35 o   75.189   0.9320   56.669   1.3897   57.322   1.8550   55.835   2.0982   75.686   1.2254   74.691   1.4046 0.9956284 1.864007 
1 1 1   13   12   36 o  115.242   0.9164  133.010   2.1094  135.160   2.9248  130.680   3.0452  116.216   1.2584  114.268   1.3325 1.947792 1.832746 
1 1 1   13   12   37 o  135.814   0.8218  184.366   2.2292  180.575   3.0625  188.638   3.2513  134.333   1.1399  137.295   1.1840 -2.962845 1.643553 
1 1 1   13   12   38 o   89.743   0.7002   80.413   1.2527   78.560   1.6967   82.633   1.8572   88.610   0.9574   90.875   1.0219 -2.264832 1.400303 
1 1 1   13   12   39 o   88.322   0.7110   77.937   1.2434   77.218   1.6425   78.903   1.9029   87.849   0.9349   88.794   1.0715 -0.9455032 1.422006 
1 1 1   13   12   40 o   80.560   0.8413   65.345   1.3237   63.145   2.0940   66.809   1.7083   79.415   1.3184   81.705   1.0454 -2.290359 1.682599 
1 1 1   13   12   41 o   50.680   0.6908   25.695   0.6949   25.633   0.9271   25.775   1.0499   50.612   0.9158   50.747   1.0344 -0.1353836 1.381590 
1 1 1   13   12   42 o   51.531   0.6444   26.411   0.6570   25.511   0.8617   27.660   1.0154   50.491   0.8533   52.570   0.9658 -2.079098 1.288756 
1 1 1   13   12   43 o   18.962   1.2660   3.6100   0.4691   3.6183   0.6029   3.5974   0.7470   18.997   1.5868   18.928   1.9731 0.6856346E-01 2.532039 
1 1 1   13   12   44 o   32.366   0.7435   10.561   0.4766   11.101   0.6414   9.8946   0.7123   33.300   0.9630   31.432   1.1331 1.867533 1.487043 
1 1 1   13   12   45 o   18.618   1.1439   3.4788   0.4225   3.4815   0.5628   3.4752   0.6394   18.631   1.5105   18.605   1.7184 0.2503967E-01 2.287879 
1 1 1   13   12   46 o   49.016   0.5438   24.045   0.5331   23.768   0.7490   24.330   0.7589   48.729   0.7686   49.303   0.7696 -0.5733147 1.087664 
1 1 1   13   12   47 o   23.247   1.0619   5.2563   0.4343   5.7845   0.8671   5.0795   0.5018   23.982   1.8079   22.513   1.1145 1.468964 2.123829 
1 1 1   13   12   48 o   50.490   0.7677   25.557   0.7713   25.570   1.0400   25.541   1.1497   50.511   1.0295   50.469   1.1390 0.4104614E-01 1.535343 
1 1 1   13   12   49 o   27.925   1.0626   7.7817   0.5866   7.4573   0.7664   8.2406   0.9116   27.238   1.4068   28.613   1.5930 -1.374212 2.125279 
1 1 1   13   12   50 o   20.755   1.3355   4.4633   0.5312   4.7985   0.6776   3.9289   0.8557   21.827   1.5522   19.683   2.1736 2.144020 2.670961 
1 1 1   13   12   51 o   55.287   0.6966   30.673   0.7641   30.635   1.1555   30.703   1.0187   55.244   1.0458   55.330   0.9206 -0.8515167E-01 1.393253 
1 1 1   13   12   52 o   32.789   0.7554   10.952   0.4884   12.081   0.6619   9.6023   0.7238   34.686   0.9541   30.892   1.1714 3.794031 1.510822 
1 1 1   13   12   53 o   25.453   0.7948   6.5466   0.3998   6.6931   0.5300   6.3531   0.6092   25.799   1.0271   25.108   1.2131 0.6914921 1.589514 
1 1 1   13   12   54 o   26.396   0.7732   7.1110   0.3960   7.4239   0.5089   6.6307   0.6305   27.169   0.9366   25.623   1.2304 1.545742 1.546324 
1 1 1   13   12   55 o   14.031   1.1378   2.0096   0.3163   2.0137   0.4199   2.0043   0.4808   14.067   1.4925   13.995   1.7178 0.7206440E-01 2.275603 
1 1 1   13   12   56 o   23.348   0.6633   5.4850   0.3091   5.3300   0.4216   5.6653   0.4545   22.996   0.9166   23.700   0.9590 -0.7033424 1.326559 
1 1 1   13   12   57 f   23.712   0.6287   5.6665   0.2961   5.6004   0.3952   5.7510   0.4471   23.567   0.8384   23.857   0.9370 -0.2898750 1.257353 
1 1 1   13   12   58 o   23.135   0.5716   5.4630   0.2609   5.8872   0.3505   4.9365   0.3906   24.173   0.7250   22.096   0.8838 2.077442 1.143145 
1 1 1   13   12   59 o   9.6059   1.2988   1.0036   0.2401   1.0632   0.3158   0.9219   0.3697   10.102   1.5629   9.1099   2.0749 0.9920120 2.597628 
1 1 1   13   12   60 o   10.103   1.0742   1.1029   0.2013   1.1636   0.2547   1.0019   0.3288   10.632   1.1977   9.5740   1.7835 1.058072 2.148311 
1 1 1   13   12   61 o   4.8326   1.2771   0.1390   0.1756  -0.0322   0.2267   0.3957   0.2776   3.6476   1.6057   6.0176   1.9863 -2.370035 2.554148 
1 1 1   13   12   62 o   11.759   0.7439   1.4336   0.1748   1.3595   0.2452   1.5101   0.2492   11.442   1.0716   12.076   1.0320 -0.6333694 1.487765 
1 1 1   13   12   63 o   4.3926   1.2037   0.0992   0.1648   0.3328   0.2459  -0.0913   0.2220   5.4508   1.8695   3.3344   1.5167 2.116383 2.407335 
1 1 1   13   12   64 o   3.7659   1.1175   0.0668   0.1423   0.0402   0.1974   0.0957   0.2052   3.6090   1.5419   3.9229   1.6179 -0.3138988 2.234985 
1 1 1   13   12   65 o   4.3393   0.9990   0.2073   0.1103   0.3127   0.1440   0.0579   0.1716   5.2074   1.3658   3.4711   1.4582 1.736261 1.997925 
1 1 1   13   12   66 o   6.2610   0.8154   0.4426   0.0979   0.4814   0.1297   0.3913   0.1491   6.7140   0.9659   5.8079   1.3140 0.9061041 1.630788 
1 1 1   13   12   67 o   4.0048   0.9375   0.1787   0.0911   0.1036   0.1242   0.2662   0.1341   3.3294   1.2963   4.6802   1.3548 -1.350828 1.875026 
1 1 1   13   12   68 o   2.8901   0.8851   0.0218   0.0951   0.0896   0.1431  -0.0319   0.1273   3.2571   1.3476   2.5231   1.1478 0.7340553 1.770200 
1 1 1   13   12   69 o   7.9821   0.4426   0.6648   0.0642   0.6764   0.1187   0.6600   0.0762   7.9525   0.7465   8.0116   0.4759 -0.5913305E-01 0.8853000 
1 1 1   13   12   70 o   3.5244   0.8591   0.1400   0.0737   0.1886   0.1122   0.1030   0.0978   3.9211   1.2615   3.1277   1.1666 0.7934127 1.718286 
1 1 1   13   12   71 o   2.5083   0.7441   0.0193   0.0687  -0.1065   0.1206   0.0799   0.0837   2.1660   1.0285   2.8506   1.0755 -0.6845183 1.488122 
1 1 1   13   12   72 o   2.4517   0.7389   0.0259   0.0609   0.0375   0.0728  -0.0012   0.1112   2.3865   0.9704   2.5170   1.1144 -0.1304607 1.477702 
1 1 1   13   12   73 o   4.7238   0.6789   0.2598   0.0621   0.3000   0.0825   0.2075   0.0942   5.2798   0.7817   4.1678   1.1102 1.111976 1.357775 
1 1 1   13   12   74 o   5.8551   0.5192   0.3718   0.0591   0.3336   0.0918   0.3989   0.0773   5.5435   0.8279   6.1666   0.6267 -0.6230688 1.038345 
1 1 1   13   12   75 o   3.8677   0.6339   0.1733   0.0500   0.2209   0.0677   0.1160   0.0742   4.5457   0.7442   3.1897   1.0263 1.356055 1.267780 
1 1 1   13   13    0 o  289.118   2.5005  836.481   20.441  836.481   20.441  836.481   20.441  289.118   3.5362  289.118   3.5362 0.000000 0.000000 
1 1 1   13   13    1 o  211.881   1.7739  449.164   7.5149  459.652   10.603  438.577   10.653  214.368   2.4731  209.394   2.5436 4.973785 3.547706 
1 1 1   13   13    2 o  194.362   1.5947  376.496   6.1801  394.330   9.1795  361.712   8.3580  198.555   2.3116  190.168   2.1975 8.387009 3.189449 
1 1 1   13   13    3 o  257.843   1.6839  665.015   8.6834  662.028   12.328  667.955   12.232  257.268   2.3960  258.418   2.3668 -1.149719 3.367878 
1 1 1   13   13    4 o  411.437   2.6124  1692.57   21.486  1657.22   29.815  1730.76   30.990  406.973   3.6631  415.901   3.7256 -8.927704 5.224793 
1 1 1   13   13    5 o  230.226   2.3547  531.270   10.803  517.798   15.856  542.941   14.758  227.492   3.4849  232.960   3.1675 -5.468323 4.709316 
1 1 1   13   13    6 o  339.031   2.3341  1146.27   15.741  1184.32   23.681  1116.15   21.071  344.049   3.4415  334.014   3.1542 10.03506 4.668243 
1 1 1   13   13    7 o  149.819   1.7241  224.350   5.1624  220.397   7.1413  228.677   7.4713  148.438   2.4055  151.199   2.4707 -2.761459 3.448294 
1 1 1   13   13    8 o   56.138   3.3280   31.365   3.6453   30.741   4.6462   32.364   5.8790   55.422   4.1917   56.854   5.1703 -1.431759 6.656007 
1 1 1   13   13    9 o  462.973   3.2843  2158.01   29.910  2218.08   39.223  2074.54   46.235  470.764   4.1658  455.183   5.0787 15.58099 6.568656 
1 1 1   13   13   10 o  181.495   1.9847  330.474   7.0613  324.738   11.102  334.370   9.1508  180.161   3.0812  182.829   2.5026 -2.667450 3.969425 
1 1 1   13   13   11 o  277.920   2.4204  778.478   13.106  798.901   16.860  747.289   20.835  282.581   2.9832  273.259   3.8122 9.321625 4.840721 
1 1 1   13   13   12 o   58.766   2.4787   34.856   2.8817   40.346   4.0486   29.218   4.1026   63.500   3.1879   54.032   3.7965 9.468464 4.957377 
1 1 1   13   13   13 o  272.707   1.8973  742.079   10.221  731.931   13.396  756.213   15.810  270.491   2.4763  274.923   2.8754 -4.432190 3.794696 
1 1 1   13   13   14 o  239.552   1.6360  574.049   7.8378  569.222   11.058  578.921   11.110  238.540   2.3179  240.564   2.3092 -2.024002 3.271908 
1 1 1   13   13   15 o  123.867   1.3624  153.378   3.3736  159.796   4.8331  147.280   4.7112  126.393   1.9119  121.342   1.9413 5.051300 2.724740 
1 1 1   13   13   16 o  153.406   1.2824  235.304   3.9321  232.906   5.4511  237.906   5.6775  152.592   1.7862  154.220   1.8407 -1.627930 2.564876 
1 1 1   13   13   17 o  225.707   2.0553  508.366   9.2112  521.745   13.967  498.068   12.254  228.318   3.0587  223.096   2.7463 5.222031 4.110654 
1 1 1   13   13   18 o  335.378   1.8392  1125.48   12.336  1121.19   17.335  1129.89   17.558  334.731   2.5894  336.025   2.6126 -1.293610 3.678348 
1 1 1   13   13   19 o  138.051   1.4980  190.539   3.9737  190.200   4.9701  191.141   6.6158  137.890   1.8022  138.213   2.3934 -0.3228302 2.996002 
1 1 1   13   13   20 o  291.488   1.6321  849.746   9.5098  838.226   13.204  862.162   13.708  289.438   2.2809  293.538   2.3350 -4.099396 3.264167 
1 1 1   13   13   21 o  139.244   1.2039  193.845   3.3518  199.313   4.8079  188.674   4.6752  141.153   1.7031  137.334   1.7021 3.818817 2.407857 
1 1 1   13   13   22 o   39.222   2.1520   15.458   1.6782   15.976   2.2766   14.841   2.4837   39.948   2.8494   38.496   3.2258 1.451542 4.304089 
1 1 1   13   13   23 o  100.619   1.1160  101.321   2.2448  102.776   3.1387   99.797   3.2117  101.360   1.5483   99.879   1.6078 1.481415 2.232082 
1 1 1   13   13   24 o  119.826   1.0510  143.639   2.5178  143.777   3.5132  143.492   3.6103  119.886   1.4652  119.766   1.5072 0.1203308 2.102046 
1 1 1   13   13   25 o  192.113   1.2490  369.142   4.7774  370.759   7.1069  367.809   6.4529  192.492   1.8460  191.734   1.6828 0.7574005 2.497911 
1 1 1   13   13   26 o  211.919   1.2514  449.370   5.3039  451.888   7.5299  446.890   7.4722  212.508   1.7717  211.330   1.7679 1.178055 2.502854 
1 1 1   13   13   27 o  105.308   0.9823  110.958   2.0687  111.833   2.9119  110.066   2.9394  105.728   1.3771  104.888   1.4012 0.8394470 1.964608 
1 1 1   13   13   28 o   88.505   0.9774   78.443   1.7284   81.851   2.4320   74.966   2.4568   90.450   1.3444   86.560   1.4191 3.890221 1.954798 
1 1 1   13   13   29 o   50.687   1.2490   25.775   1.2607   26.439   1.7186   25.001   1.8550   51.398   1.6719   49.977   1.8559 1.421455 2.497923 
1 1 1   13   13   30 o  132.101   0.9380  174.604   2.4781  174.766   3.4868  174.439   3.5225  132.163   1.3191  132.039   1.3339 0.1241760 1.875999 
1 1 1   13   13   31 o   42.909   1.2954   18.636   1.0994   20.640   1.5060   16.349   1.6086   45.410   1.6583   40.407   1.9905 5.003361 2.590743 
1 1 1   13   13   32 o   86.232   0.8840   74.398   1.5245   75.221   2.1660   73.590   2.1461   86.705   1.2491   85.760   1.2512 0.9450226 1.767994 
1 1 1   13   13   33 o   85.224   0.8801   72.684   1.4983   72.790   2.0686   72.567   2.1731   85.291   1.2127   85.157   1.2759 0.1335449 1.760273 
1 1 1   13   13   34 o   26.534   1.7387   6.9133   0.9131   5.8842   1.1975   8.3421   1.4111   24.224   2.4718   28.844   2.4461 -4.620001 3.477495 
1 1 1   13   13   35 o  120.083   0.9309  144.351   2.2238  144.622   2.9960  144.019   3.3185  120.214   1.2461  119.952   1.3833 0.2613068 1.861792 
1 1 1   13   13   36 f   85.769   0.8662   73.544   1.4841   75.208   2.1606   72.057   2.0420   86.686   1.2462   84.853   1.2033 1.832993 1.732307 
1 1 1   13   13   37 o  153.379   0.9751  235.487   2.9906  234.058   4.1779  236.989   4.2828  152.903   1.3662  153.854   1.3918 -0.9510498 1.950297 
1 1 1   13   13   38 o   34.475   1.1678   11.909   0.8049   11.816   1.1511   11.998   1.1259   34.342   1.6760   34.607   1.6267 -0.2652397 2.335581 
1 1 1   13   13   39 o   38.370   0.9617   14.699   0.7121   14.578   0.8945   14.908   1.1768   38.162   1.1719   38.577   1.5252 -0.4151649 1.923432 
1 1 1   13   13   40 f   60.659   0.7575   36.759   0.9181   35.062   1.2658   38.643   1.3337   59.185   1.0694   62.134   1.0732 -2.948887 1.515049 
1 1 1   13   13   41 o   31.076   0.9499   9.5651   0.5769   9.1882   0.7347   10.171   0.9319   30.291   1.2127   31.861   1.4625 -1.569555 1.899845 
1 1 1   13   13   42 f   61.409   0.6187   37.341   0.7460   35.752   0.9583   39.785   1.1885   59.772   0.8016   63.045   0.9426 -3.273041 1.237356 
1 1 1   13   13   43 o   66.298   0.6589   43.740   0.8434   43.027   1.0581   44.981   1.3967   65.570   0.8069   67.025   1.0419 -1.455254 1.317818 
1 1 1   13   13   44 o  105.248   0.6728  110.922   1.4160  111.831   1.9898  109.988   2.0156  105.687   0.9414  104.810   0.9616 0.8774643 1.345637 
1 1 1   13   13   45 o   54.964   0.5817   30.283   0.6383   31.015   0.8831   29.482   0.9237   55.663   0.7933   54.265   0.8511 1.397995 1.163458 
1 1 1   13   13   46 o   21.139   0.9429   4.4616   0.3911   4.3766   0.5042   4.5902   0.6199   20.893   1.2065   21.385   1.4494 -0.4916363 1.885886 
1 1 1   13   13   47 o   19.042   0.9641   3.6652   0.3611   3.7898   0.4743   3.4936   0.5568   19.437   1.2202   18.647   1.4930 0.7893562 1.928205 
1 1 1   13   13   48 o   23.555   0.7010   5.5907   0.3279   5.8471   0.4448   5.2853   0.4854   24.154   0.9207   22.956   1.0573 1.197897 1.402014 
1 1 1   13   13   49 o   36.236   0.6947   13.506   0.4158   13.781   0.4728   12.569   0.8735   37.100   0.6372   35.372   1.2347 1.728054 1.389441 
1 1 1   13   13   50 o   35.421   0.8946   12.631   0.6288   12.489   0.9476   12.742   0.8404   35.230   1.3449   35.611   1.1800 -0.3813477 1.789163 
1 1 1   13   13   51 o   19.248   1.1861   3.8186   0.4482   4.3192   0.6080   3.2225   0.6634   20.683   1.4697   17.814   1.8621 2.869143 2.372217 
1 1 1   13   13   52 o   40.191   0.6017   16.145   0.4818   15.475   0.6485   16.971   0.7198   39.268   0.8258   41.113   0.8754 -1.845264 1.203456 
1 1 1   13   13   53 o   6.2660   1.9089   0.0043   0.4234   0.0293   0.5359  -0.0373   0.6907   5.9705   2.5454   6.5615   2.8454 -0.5909991 3.817770 
1 1 1   13   13   54 o   15.635   1.1592   2.5054   0.3609   2.6403   0.4974   2.3554   0.5245   16.100   1.5447   15.171   1.7287 0.9285383 2.318327 
1 1 1   13   13   55 f   16.441   1.0442   2.8579   0.3278   3.6902   0.4544   1.9547   0.4734   19.086   1.1905   13.795   1.7158 5.290633 2.088350 
1 1 1   13   13   56 o   7.4763   1.7106   0.5849   0.2945   0.4784   0.4138   0.6942   0.4193   6.9535   2.4210   7.9991   2.4172 -1.045628 3.421129 
1 1 1   13   13   57 o   22.545   0.5641   5.0496   0.2504   4.7125   0.3224   5.5615   0.3974   21.625   0.7455   23.466   0.8467 -1.841154 1.128117 
1 1 1   13   13   58 o   7.7079   1.4217   0.6500   0.2198   0.6015   0.2905   0.7150   0.3362   7.3924   1.9402   8.0234   2.0787 -0.6310410 2.843493 
1 1 1   13   13   59 o   5.4842   1.4385   0.2741   0.2104   0.3205   0.2746   0.2082   0.3273   5.6555   1.9719   5.3128   2.0951 0.3426704 2.877098 
1 1 1   13   13   60 o   14.443   0.6756   2.1280   0.1928   2.0937   0.2530   2.1756   0.2978   14.329   0.8827   14.558   1.0229 -0.2292423 1.351120 
1 1 1   13   13   61 o   15.891   0.5560   2.5710   0.1744   2.5465   0.2285   2.6053   0.2699   15.825   0.7221   15.958   0.8456 -0.1328688 1.111955 
1 1 1   13   13   62 o   3.9888   1.2075   0.0435   0.1715   0.0106   0.2567   0.0701   0.2305   3.9547   1.7250   4.0228   1.6902 -0.6810856E-01 2.415008 
1 1 1   13   13   63 o   15.466   0.5282   2.4710   0.1617   2.3495   0.2432   2.5672   0.2164   15.090   0.8058   15.842   0.6831 -0.7524481 1.056347 
1 1 1   13   13   64 o   5.1238   1.1958   0.3018   0.1432   0.3804   0.2138   0.2379   0.1927   5.6094   1.7325   4.6383   1.6486 0.9711542 2.391511 
1 1 1   13   13   65 o   7.0995   0.7348   0.5440   0.1037   0.5746   0.1420   0.5091   0.1517   7.3476   0.9661   6.8514   1.1074 0.4962606 1.469550 
1 1 1   13   13   66 o   8.8720   0.5140   0.8230   0.0911   0.8852   0.1311   0.7650   0.1266   9.2033   0.7122   8.5406   0.7413 0.6626844 1.028003 
1 1 1   13   13   67 o   2.7850   0.8710   0.0077   0.0952  -0.0737   0.1660   0.0475   0.1162   2.7162   1.2633   2.8538   1.1995 -0.1375942 1.742003 
1 1 1   13   13   68 o   4.9546   0.9912   0.3334   0.0954   0.2588   0.2184   0.3510   0.1060   4.3739   1.7154   5.5352   0.9936 -1.161304 1.982384 
1 1 1   13   13   69 o   5.9024   0.7153   0.3966   0.0708   0.3958   0.1397   0.3969   0.0821   5.6744   1.2641   6.1304   0.6698 -0.4560857 1.430590 
1 1 1   13   13   70 o   2.9925   0.8688   0.0709   0.0829   0.0586   0.1276   0.0799   0.1092   2.9818   1.2552   3.0031   1.2016 -0.2133131E-01 1.737649 
1 1 1   13   13   71 o   2.8844   0.7064   0.0903   0.0506   0.0628   0.0788   0.1096   0.0660   2.6611   1.0333   3.1078   0.9635 -0.4467070 1.412853 
1 1 1   13   13   72 o   5.1920   0.6663   0.2984   0.0673   0.3647   0.1017   0.2467   0.0897   5.7662   0.8818   4.6177   0.9991 1.148515 1.332595 
1 1 1   13   13   73 o   3.7884   0.7507   0.1638   0.0645   0.2581   0.0935   0.0781   0.0891   4.7125   1.0204   2.8643   1.1013 1.848162 1.501369 
1 1 1   13   13   74 o   2.6021   0.7379   0.0452   0.0604   0.0041   0.0848   0.0874   0.0859   2.2722   0.9914   2.9320   1.0931 -0.6597624 1.475706 
1 1 1   13   13   75 f   3.4052   0.6956   0.1341   0.0500   0.1298   0.0743   0.1378   0.0675   3.3496   1.0187   3.4608   0.9475 -0.1112576 1.391245 
1 1 1   13   14    0 o   94.806   2.2071   90.196   5.9042   90.196   5.9042   90.196   5.9042   94.806   3.1212   94.806   3.1212 0.000000 0.000000 
1 1 1   13   14    1 o  106.323   2.1943  112.968   4.5278  112.546   5.7414  113.661   7.3639  106.068   2.7065  106.579   3.4547 -0.5111847 4.388606 
1 1 1   13   14    2 f  321.983   2.3138  1036.86   14.891  1024.72   20.667  1049.97   21.476  320.025   3.2289  323.940   3.3148 -3.915039 4.627523 
1 1 1   13   14    3 o  123.243   1.9931  151.925   4.9121  153.490   7.0160  150.421   6.8796  123.865   2.8321  122.621   2.8053 1.244110 3.986270 
1 1 1   13   14    4 o  651.537   4.2324  4252.93   55.149  4279.84   78.394  4226.56   77.598  653.575   5.9973  649.499   5.9737 4.075989 8.464774 
1 1 1   13   14    5 o  331.624   2.2886  1100.67   15.162  1093.85   21.928  1106.92   20.987  330.634   3.3161  332.614   3.1549 -1.979218 4.577134 
1 1 1   13   14    6 o  177.784   1.5612  315.941   5.5476  310.440   7.6839  321.931   8.0177  176.169   2.1808  179.399   2.2346 -3.229538 3.122417 
1 1 1   13   14    7 o  654.807   3.5484  4293.94   46.470  4310.13   65.994  4278.01   65.446  656.029   5.0298  653.585   5.0067 2.443909 7.096848 
1 1 1   13   14    8 o  397.929   2.2593  1584.35   17.980  1575.43   25.247  1593.54   25.611  396.793   3.1814  399.065   3.2089 -2.272064 4.518670 
1 1 1   13   14    9 o  434.607   2.4970  1890.44   21.677  1889.06   31.441  1891.69   29.927  434.446   3.6185  434.767   3.4417 -0.3202820 4.993907 
1 1 1   13   14   10 o  287.313   1.7093  825.931   9.8140  823.255   14.154  828.408   13.620  286.863   2.4670  287.764   2.3665 -0.9011841 3.418524 
1 1 1   13   14   11 o  383.072   2.0783  1468.17   15.920  1454.69   22.292  1482.20   22.745  381.280   2.9233  384.865   2.9549 -3.585449 4.156581 
1 1 1   13   14   12 o   81.385   2.1956   65.830   3.5610   60.686   4.7978   72.138   5.3137   77.871   3.0806   84.899   3.1294 -7.028740 4.391276 
1 1 1   13   14   13 o  327.306   1.8659  1071.48   12.192  1064.38   16.711  1079.57   17.826  326.152   2.5618  328.459   2.7136 -2.307220 3.731821 
1 1 1   13   14   14 o  197.073   1.3364  388.296   5.2643  382.653   7.2987  394.414   7.6001  195.583   1.8659  198.564   1.9138 -2.981155 2.672822 
1 1 1   13   14   15 f  176.546   1.3050  311.812   4.6074  306.133   6.5134  317.501   6.5184  174.936   1.8616  178.156   1.8294 -3.219421 2.610059 
1 1 1   13   14   16 f  162.031   1.2324  262.543   3.9917  260.232   5.5459  265.028   5.7497  161.292   1.7192  162.770   1.7662 -1.478104 2.464790 
1 1 1   13   14   17 f  125.722   1.3396  157.647   3.3385  154.680   4.4165  161.602   5.0996  124.349   1.7758  127.095   2.0062 -2.746094 2.679274 
1 1 1   13   14   18 o  145.789   1.1994  212.628   3.4960  205.778   4.9279  219.568   4.9603  143.425   1.7180  148.154   1.6741 -4.729095 2.398711 
1 1 1   13   14   19 o  136.391   1.4479  186.046   3.9435  187.546   5.7499  184.714   5.4188  136.908   2.0999  135.874   1.9940 1.033691 2.895845 
1 1 1   13   14   20 o  185.747   1.2397  345.062   4.5943  343.593   6.2781  346.756   6.7413  185.324   1.6938  186.170   1.8105 -0.8455505 2.479321 
1 1 1   13   14   21 o  205.500   1.3353  422.401   5.4872  429.898   7.8519  415.243   7.6715  207.282   1.8940  203.719   1.8829 3.562988 2.670659 
1 1 1   13   14   22 o   79.260   1.2319   62.847   1.9515   62.996   2.8152   62.710   2.7075   79.349   1.7739   79.170   1.7099 0.1782913 2.463872 
1 1 1   13   14   23 o   94.596   1.1926   89.536   2.2558   89.236   3.2182   89.825   3.1630   94.440   1.7038   94.752   1.6691 -0.3123398 2.385133 
1 1 1   13   14   24 o  206.548   1.2306  426.878   5.0833  426.129   7.1379  427.649   7.2409  206.365   1.7294  206.731   1.7513 -0.3661499 2.461293 
1 1 1   13   14   25 o   38.407   1.7994   14.833   1.3756   16.320   1.9320   13.304   1.9592   40.371   2.3928   36.443   2.6880 3.927662 3.598749 
1 1 1   13   14   26 o   23.450   2.5487   5.5190   1.1870   5.5280   1.5884   5.5076   1.7863   23.476   3.3829   23.424   3.8131 0.5279541E-01 5.097456 
1 1 1   13   14   27 o   16.083   3.2049   2.7125   1.1085   3.4312   1.4730   1.7740   1.6833   18.121   4.1514   14.045   4.8837 4.075420 6.409751 
1 1 1   13   14   28 o  101.290   0.9450  102.756   1.9042  103.690   2.5701  101.619   2.8351  101.803   1.2623  100.776   1.4066 1.027702 1.889969 
1 1 1   13   14   29 o  126.526   0.9131  160.182   2.3091  160.303   3.2087  160.051   3.3256  126.577   1.2675  126.476   1.3147 0.1017380 1.826215 
1 1 1   13   14   30 o   93.367   0.8644   87.225   1.6116   87.295   2.2184   87.148   2.3452   93.408   1.1875   93.326   1.2565 0.8158112E-01 1.728804 
1 1 1   13   14   31 o   68.071   0.8985   46.308   1.2166   45.814   1.6332   46.923   1.8236   67.666   1.2068   68.476   1.3316 -0.8093185 1.797069 
1 1 1   13   14   32 o   70.094   0.8789   49.168   1.2314   49.239   1.7146   49.092   1.7698   70.148   1.2221   70.041   1.2634 0.1063843 1.757767 
1 1 1   13   14   33 o  120.543   0.8364  145.246   2.0127  142.963   2.7545  147.861   2.9480  119.530   1.1522  121.557   1.2126 -2.026428 1.672749 
1 1 1   13   14   34 o  135.315   0.8696  183.260   2.3532  186.284   3.3254  180.228   3.3305  136.434   1.2187  134.196   1.2409 2.237915 1.739273 
1 1 1   13   14   35 o  113.418   0.8810  128.554   1.9685  129.882   3.0673  127.625   2.5669  113.906   1.3464  112.929   1.1365 0.9772186 1.761951 
1 1 1   13   14   36 o   63.290   1.0234   40.092   1.2805   40.217   1.9673   40.000   1.6867   63.369   1.5523   63.211   1.3342 0.1583366 2.046850 
1 1 1   13   14   37 o   67.619   0.7775   45.794   1.0469   46.117   1.4183   45.406   1.5517   67.884   1.0447   67.353   1.1519 0.5309830 1.555067 
1 1 1   13   14   38 o  113.774   0.7848  129.268   1.7699  127.384   2.3431  131.773   2.7010  112.817   1.0385  114.731   1.1771 -1.913490 1.569699 
1 1 1   13   14   39 o  143.816   0.9007  207.124   2.5900  207.241   3.6182  207.000   3.7090  143.860   1.2576  143.771   1.2899 0.8891296E-01 1.801454 
1 1 1   13   14   40 o   78.360   0.7737   61.418   1.2091   60.742   1.6448   62.214   1.7836   77.894   1.0558   78.826   1.1313 -0.9318695 1.547447 
1 1 1   13   14   41 f   99.111   0.7162   97.947   1.4085   95.352   1.8665  101.378   2.1465   97.599   0.9562  100.623   1.0666 -3.024284 1.432481 
1 1 1   13   14   42 o   72.927   0.6162   53.222   0.8963   53.099   1.2233   53.365   1.3171   72.838   0.8397   73.015   0.9019 -0.1772079 1.232331 
1 1 1   13   14   43 o   21.183   1.1515   4.5281   0.4711   4.6003   0.5963   4.4080   0.7686   21.419   1.3920   20.946   1.8347 0.4734383 2.302973 
1 1 1   13   14   44 o   35.603   0.6838   12.533   0.4729   12.049   0.5958   13.359   0.7774   34.690   0.8587   36.516   1.0645 -1.825489 1.367648 
1 1 1   13   14   45 o   17.239   1.1945   2.9740   0.4012   2.9298   0.5109   3.0452   0.6482   17.082   1.4954   17.396   1.8631 -0.3138599 2.389034 
1 1 1   13   14   46 o   61.373   0.6137   37.808   0.7329   37.378   1.1785   38.079   0.9360   61.076   0.9648   61.669   0.7589 -0.5939140 1.227464 
1 1 1   13   14   47 o   55.902   0.5489   31.163   0.6010   30.639   0.7720   31.969   0.9575   55.317   0.6978   56.488   0.8475 -1.170303 1.097809 
1 1 1   13   14   48 o   40.736   0.4721   16.620   0.3815   16.639   0.5085   16.595   0.5771   40.767   0.6236   40.706   0.7089 0.6120300E-01 0.9441215 
1 1 1   13   14   49 o   6.7357   1.8305   0.3346   0.3218   0.4007   0.3711   0.1345   0.6458   6.6047   2.2934   6.8667   2.8536 -0.2619700 3.660921 
1 1 1   13   14   50 o   52.285   0.4223   27.364   0.4411   27.743   0.6404   27.021   0.6084   52.628   0.6085   51.942   0.5857 0.6858253 0.8445563 
1 1 1   13   14   51 o   28.128   0.8392   7.9560   0.4706   7.1170   0.6515   8.8715   0.6806   26.573   1.2258   29.683   1.1464 -3.109787 1.678350 
1 1 1   13   14   52 o   23.703   0.8812   5.6095   0.4099   5.3550   0.5258   6.0037   0.6544   23.044   1.1409   24.361   1.3432 -1.316921 1.762324 
1 1 1   13   14   53 o   23.892   0.6921   5.7583   0.3294   5.8434   0.4487   5.6586   0.4853   24.092   0.9312   23.691   1.0241 0.4007092 1.384177 
1 1 1   13   14   54 o   26.308   0.5766   6.8810   0.3012   6.2929   0.3982   7.6675   0.4606   25.014   0.7961   27.603   0.8342 -2.589346 1.153117 
1 1 1   13   14   55 o   9.9328   1.2739   1.0223   0.2444   0.7542   0.3258   1.3670   0.3695   8.3412   1.9802   11.524   1.6033 -3.183303 2.547840 
1 1 1   13   14   56 o   27.893   0.4711   7.8334   0.2625   8.2128   0.3708   7.4518   0.3718   28.575   0.6487   27.210   0.6833 1.364689 0.9421886 
1 1 1   13   14   57 o   16.850   0.6331   2.9160   0.2102   3.2270   0.2850   2.5450   0.3113   17.871   0.7975   15.829   0.9834 2.042559 1.266110 
1 1 1   13   14   58 o   16.966   0.5647   2.9041   0.1900   2.8384   0.2517   2.9912   0.2898   16.756   0.7511   17.176   0.8435 -0.4205170 1.129470 
1 1 1   13   14   59 o   7.8103   1.1070   0.6824   0.1670   0.8202   0.2231   0.5071   0.2516   8.8872   1.2554   6.7335   1.8235 2.153745 2.213905 
1 1 1   13   14   60 o   5.5961   1.2023   0.3427   0.1608   0.5137   0.2168   0.1336   0.2398   6.7684   1.6208   4.4239   1.7763 2.344479 2.404653 
1 1 1   13   14   61 o   3.2743   1.0529  -0.1017   0.1503  -0.1578   0.2012  -0.0310   0.2260   2.9575   1.3814   3.5912   1.5895 -0.6336780 2.105868 
1 1 1   13   14   62 o   9.8086   0.7168   0.9852   0.1386   0.8750   0.1784   1.1531   0.2201   9.1503   0.9746   10.467   1.0515 -1.316552 1.433663 
1 1 1   13   14   63 o   9.3415   0.6939   0.9325   0.1277   0.8042   0.1877   1.0429   0.1742   8.6841   1.0805   9.9989   0.8710 -1.314803 1.387900 
1 1 1   13   14   64 o   8.5682   0.6788   0.7896   0.1143   0.6983   0.1712   0.8631   0.1535   8.0593   1.0620   9.0771   0.8458 -1.017754 1.357595 
1 1 1   13   14   65 o   8.8222   0.5230   0.8129   0.0920   0.8003   0.1246   0.8280   0.1363   8.7620   0.7108   8.8825   0.7675 -0.1204748 1.046063 
1 1 1   13   14   66 o   11.836   0.2872   1.4420   0.0671   1.5659   0.0908   1.2928   0.0997   12.423   0.3656   11.250   0.4429 1.173086 0.5743448 
1 1 1   13   14   67 o   5.7495   0.7704   0.3782   0.0840   0.4376   0.1342   0.3400   0.1076   6.0764   1.1464   5.4226   1.0296 0.6538181 1.540871 
1 1 1   13   14   68 o   2.9730   0.8691   0.0673   0.0817   0.0585   0.1382   0.0720   0.1014   3.0500   1.2962   2.8960   1.1582 0.1540785 1.738252 
1 1 1   13   14   69 o   3.0814   0.8352   0.0768   0.0779  -0.0054   0.1087   0.1637   0.1117   2.4696   1.0965   3.6932   1.2600 -1.223557 1.670324 
1 1 1   13   14   70 o   2.6070   0.7571   0.0311   0.0628   0.0940   0.1029  -0.0062   0.0792   3.0740   1.1834   2.1400   0.9448 0.9339941 1.514243 
1 1 1   13   14   71 o   2.4800   0.7730  -0.0003   0.0726  -0.0171   0.0921   0.0272   0.1181   2.2288   0.9984   2.7313   1.1803 -0.5024652 1.545944 
1 1 1   13   14   72 o   2.4172   0.7228   0.0244   0.0604   0.0390   0.0840   0.0086   0.0871   2.5082   1.0347   2.3263   1.0096 0.1819232 1.445670 
1 1 1   13   14   73 o   2.3496   0.6897   0.0271   0.0540   0.0510   0.0755   0.0020   0.0773   2.5296   1.0035   2.1696   0.9464 0.3600576 1.379438 
1 1 1   13   14   74 o   2.1846   0.6472  -0.0073   0.0536   0.0685   0.0736  -0.0925   0.0781   2.6786   1.0095   1.6907   0.8102 0.9879150 1.294381 
1 1 1   13   15    0 o  407.045   2.7711  1658.25   31.897  1658.25   31.897  1658.25   31.897  407.045   3.9189  407.045   3.9189 0.000000 0.000000 
1 1 1   13   15    1 o  308.100   2.0895  949.446   12.872  968.019   18.464  931.885   17.954  311.030   2.9683  305.171   2.9417 5.858521 4.179015 
1 1 1   13   15    2 o  288.803   1.8748  834.407   10.828  827.585   15.186  841.462   15.443  287.603   2.6401  290.003   2.6626 -2.399933 3.749598 
1 1 1   13   15    3 o  137.929   1.6355  190.356   4.4932  190.711   6.0875  189.932   6.6596  138.073   2.2044  137.785   2.4167 0.2872314 3.271055 
1 1 1   13   15    4 o  264.401   1.7249  699.496   9.1131  701.637   12.634  697.173   13.158  264.826   2.3853  263.977   2.4923 0.8491211 3.449770 
1 1 1   13   15    5 f   89.107   2.1459   78.019   3.5229   75.861   4.2000   83.143   6.4708   87.078   2.4116   91.137   3.5500 -4.058907 4.291708 
1 1 1   13   15    6 o  174.586   1.3416  304.976   4.6832  309.091   6.5708  300.727   6.6765  175.784   1.8690  173.388   1.9253 2.396210 2.683279 
1 1 1   13   15    7 o  154.630   1.3527  238.420   4.1644  231.619   5.5956  246.865   6.2349  152.168   1.8386  157.092   1.9845 -4.924347 2.705305 
1 1 1   13   15    8 o   94.061   1.9812   88.439   3.7185   87.140   5.0727   89.948   5.4669   93.317   2.7180   94.805   2.8832 -1.488007 3.962396 
1 1 1   13   15    9 o  168.238   1.5455  283.323   5.1870  285.410   7.1003  280.935   7.5959  168.906   2.1018  167.571   2.2665 1.334839 3.091059 
1 1 1   13   15   10 f  152.282   1.4800  230.806   4.4827  221.368   5.9840  242.876   6.7669  148.755   2.0114  155.809   2.1715 -7.054214 2.959926 
1 1 1   13   15   11 o  243.950   1.4144  595.107   6.8988  604.769   9.9088  586.016   9.6109  245.871   2.0150  242.030   1.9855 3.840714 2.828871 
1 1 1   13   15   12 o  146.379   1.2415  213.936   3.6153  210.592   4.8515  218.112   5.4215  145.097   1.6718  147.661   1.8358 -2.563522 2.482959 
1 1 1   13   15   13 o  126.464   1.4851  159.673   3.7334  157.081   4.9933  162.958   5.6223  125.305   1.9924  127.622   2.2027 -2.316925 2.970152 
1 1 1   13   15   14 o   34.223   2.7900   11.734   1.9093   11.853   2.6854   11.613   2.7152   34.399   3.9034   34.047   3.9875 0.3515968 5.579965 
1 1 1   13   15   15 o  224.093   1.3084  502.096   5.8620  492.467   8.1531  512.401   8.4343  221.870   1.8374  226.315   1.8634 -4.444595 2.616898 
1 1 1   13   15   16 o  113.326   1.2452  128.349   2.8161  126.599   3.8450  130.375   4.1362  112.495   1.7090  114.157   1.8116 -1.662292 2.490487 
1 1 1   13   15   17 o   93.542   1.2076   87.634   2.2523   86.246   3.3034   88.839   3.0789   92.847   1.7789   94.237   1.6336 -1.389259 2.415207 
1 1 1   13   15   18 o  145.775   1.1020  212.624   3.2114  214.131   4.4855  211.039   4.5999  146.306   1.5329  145.244   1.5835 1.061935 2.203946 
1 1 1   13   15   19 o  113.044   1.0470  127.821   2.3667  128.553   3.3842  127.121   3.3111  113.360   1.4927  112.728   1.4686 0.6323166 2.094000 
1 1 1   13   15   20 o  123.475   1.1830  152.393   2.9076  151.095   3.9171  153.984   4.3390  122.893   1.5937  124.057   1.7488 -1.163719 2.366036 
1 1 1   13   15   21 o  105.422   1.0946  111.355   2.3025  108.463   3.3481  113.950   3.1716  104.119   1.6078  106.725   1.4859 -2.605324 2.189273 
1 1 1   13   15   22 o  154.978   1.0326  240.296   3.2005  240.105   4.5419  240.484   4.5107  154.917   1.4659  155.040   1.4547 -0.1226654 2.065211 
1 1 1   13   15   23 o  228.249   1.2884  521.536   5.8767  517.807   8.4678  525.001   8.1623  227.458   1.8614  229.040   1.7818 -1.582550 2.576781 
1 1 1   13   15   24 o  159.966   1.0066  255.984   3.2199  253.456   4.5079  258.617   4.6006  159.161   1.4161  160.772   1.4308 -1.611496 2.013121 
1 1 1   13   15   25 o   99.566   1.0287   99.114   2.0447  100.473   2.9916   97.923   2.8012  100.204   1.4927   98.928   1.4158 1.276642 2.057349 
1 1 1   13   15   26 o  108.626   0.8875  118.066   1.9279  118.981   2.7105  117.129   2.7427  109.053   1.2427  108.200   1.2674 0.8530731 1.775034 
1 1 1   13   15   27 o   52.404   1.1154   27.535   1.1656   28.249   1.6010   26.731   1.7004   53.130   1.5067   51.679   1.6451 1.451180 2.230842 
1 1 1   13   15   28 o   24.415   2.1318   6.2315   0.9979   7.4323   1.3299   4.6843   1.5096   27.233   2.4417   21.596   3.4952 5.637148 4.263549 
1 1 1   13   15   29 o   44.916   1.1331   20.222   1.0138   20.517   1.3786   19.875   1.4960   45.275   1.5225   44.557   1.6787 0.7179794 2.266287 
1 1 1   13   15   30 f  105.967   0.8155  112.338   1.7277  111.740   2.4088  112.971   2.4794  105.678   1.1397  106.257   1.1667 -0.5790710 1.630989 
1 1 1   13   15   31 f   55.788   0.9169   31.102   1.0174   30.733   1.3651   31.564   1.5260   55.418   1.2316   56.159   1.3586 -0.7407570 1.833796 
1 1 1   13   15   32 o   54.133   0.8919   29.185   0.9603   28.060   1.2825   30.622   1.4489   52.952   1.2110   55.314   1.3097 -2.361710 1.783764 
1 1 1   13   15   33 o  105.075   0.8046  110.277   1.6825  112.530   2.5180  108.461   2.2616  106.039   1.1873  104.110   1.0861 1.928139 1.609148 
1 1 1   13   15   34 o  147.186   0.8622  216.829   2.5380  218.230   3.5940  215.436   3.5845  147.660   1.2170  146.711   1.2216 0.9485931 1.724361 
1 1 1   13   15   35 o   32.549   1.1308   10.539   0.7302   10.070   0.9642   11.168   1.1180   31.710   1.5203   33.388   1.6742 -1.678238 2.261507 
1 1 1   13   15   36 o   41.131   0.9119   16.821   0.7402   16.253   0.9639   17.638   1.1556   40.294   1.1961   41.968   1.3768 -1.674301 1.823832 
1 1 1   13   15   37 o   72.703   0.6925   52.899   1.0067   52.949   1.4080   52.847   1.4398   72.739   0.9679   72.667   0.9907 0.7141876E-01 1.385015 
1 1 1   13   15   38 o   42.461   0.8766   18.054   0.7397   18.047   0.9914   18.062   1.1108   42.456   1.1676   42.466   1.3079 -0.1031494E-01 1.753240 
1 1 1   13   15   39 o   97.143   0.7349   94.503   1.4268   95.352   1.9867   93.598   2.0504   97.596   1.0178   96.690   1.0603 0.9059067 1.469757 
1 1 1   13   15   40 o   63.353   0.7938   39.711   0.9815   38.093   1.2465   42.351   1.5925   61.683   1.0104   65.022   1.2246 -3.339069 1.587590 
1 1 1   13   15   41 o   92.423   0.7096   85.435   1.3096   83.979   1.7946   87.093   1.9154   91.585   0.9797   93.262   1.0269 -1.676849 1.419278 
1 1 1   13   15   42 o   54.547   0.7149   29.734   0.7783   28.852   1.0611   30.762   1.1451   53.675   0.9885   55.420   1.0331 -1.744938 1.429819 
1 1 1   13   15   43 o   32.086   0.8757   10.361   0.5598   9.6817   0.8099   10.982   0.7745   31.071   1.3033   33.101   1.1700 -2.029375 1.751391 
1 1 1   13   15   44 o   56.375   0.6121   31.878   0.6865   32.359   0.9287   31.298   1.0194   56.849   0.8168   55.901   0.9118 0.9477921 1.224177 
1 1 1   13   15   45 o   14.532   1.4302   2.1693   0.4078   2.4171   0.5485   1.8630   0.6098   15.492   1.7704   13.572   2.2467 1.920020 2.860357 
1 1 1   13   15   46 o   31.008   0.6569   9.6952   0.4018   10.016   0.5312   9.2668   0.6142   31.617   0.8400   30.399   1.0102 1.218048 1.313811 
1 1 1   13   15   47 o   23.642   0.7305   5.5727   0.3384   5.4398   0.4344   5.7776   0.5397   23.293   0.9326   23.991   1.1248 -0.6978989 1.461094 
1 1 1   13   15   48 o   35.192   0.5716   12.503   0.3751   12.665   0.4562   12.165   0.6590   35.561   0.6414   34.822   0.9462 0.7387962 1.143109 
1 1 1   13   15   49 o   33.887   0.4763   11.609   0.3174   12.130   0.4180   10.900   0.4877   34.800   0.6005   32.974   0.7395 1.826031 0.9526213 
1 1 1   13   15   50 o   32.978   0.4075   10.946   0.2660   11.280   0.3548   10.517   0.4020   33.560   0.5286   32.397   0.6204 1.163296 0.8150589 
1 1 1   13   15   51 o   28.305   0.3560   8.0715   0.1998   8.4373   0.2692   7.6232   0.2981   29.027   0.4637   27.584   0.5403 1.442812 0.7120001 
1 1 1   13   15   52 o   34.193   0.4506   11.937   0.2632   12.137   0.3033   11.327   0.5297   34.813   0.4357   33.574   0.7888 1.238575 0.9011294 
1 1 1   13   15   53 o   38.856   0.4611   15.132   0.3573   14.844   0.4853   15.472   0.5280   38.457   0.6309   39.254   0.6726 -0.7963524 0.9221740 
1 1 1   13   15   54 o   24.580   0.5530   6.1271   0.2697   6.5750   0.3687   5.6110   0.3957   25.566   0.7210   23.593   0.8386 1.972980 1.105912 
1 1 1   13   15   55 o   16.052   0.7314   2.5961   0.2339   2.3935   0.3148   2.8458   0.3495   15.360   1.0248   16.745   1.0437 -1.384217 1.462715 
1 1 1   13   15   56 o   19.545   0.5709   3.8577   0.2228   3.8138   0.3054   3.9076   0.3256   19.432   0.7858   19.659   0.8282 -0.2265892 1.141719 
1 1 1   13   15   57 o   23.481   0.4431   5.5360   0.2070   5.3752   0.2773   5.7386   0.3112   23.104   0.6001   23.857   0.6523 -0.7531586 0.8862908 
1 1 1   13   15   58 o   11.292   0.7797   1.3356   0.1727   1.5193   0.2349   1.1192   0.2549   12.191   0.9633   10.394   1.2263 1.797440 1.559445 
1 1 1   13   15   59 o   4.5313   1.2260   0.1748   0.1552   0.1994   0.2101   0.1452   0.2304   4.6307   1.7129   4.4319   1.7545 0.1987605 2.451976 
1 1 1   13   15   60 o   5.7561   1.2179   0.3667   0.1506   0.2978   0.1981   0.4612   0.2319   5.1915   1.6771   6.3206   1.7666 -1.129168 2.435841 
1 1 1   13   15   61 o   4.1254   1.1556   0.1358   0.1417   0.1477   0.1918   0.1216   0.2102   4.1467   1.6116   4.1040   1.6567 0.4273176E-01 2.311220 
1 1 1   13   15   62 o   16.036   0.4174   2.6509   0.1289   2.7390   0.1635   2.5060   0.2097   16.437   0.4973   15.636   0.6706 0.8014317 0.8348871 
1 1 1   13   15   63 o   3.2482   1.0044   0.0068   0.1245  -0.0433   0.1900   0.0446   0.1649   3.1563   1.4233   3.3401   1.4177 -0.1838298 2.008849 
1 1 1   13   15   64 o   12.246   0.4307   1.5780   0.1020   1.3900   0.1605   1.7053   0.1321   11.568   0.6936   12.924   0.5109 -1.355986 0.8614612 
1 1 1   13   15   65 o   5.2252   0.8396   0.3227   0.0859   0.2933   0.1205   0.3531   0.1225   4.9540   1.2219   5.4963   1.1517 -0.5423484 1.679148 
1 1 1   13   15   66 o   10.005   0.4090   0.9910   0.0776   1.2091   0.1379   0.8899   0.0939   10.723   0.6432   9.2868   0.5054 1.435863 0.8180485 
1 1 1   13   15   67 o   8.1289   0.4909   0.7159   0.0755   0.6452   0.1251   0.7564   0.0947   7.7229   0.8099   8.5349   0.5550 -0.8119602 0.9818641 
1 1 1   13   15   68 o   5.9952   0.6176   0.4187   0.0646   0.3357   0.1117   0.4603   0.0791   5.3511   1.0819   6.6393   0.5959 -1.288260 1.235136 
1 1 1   13   15   69 o   3.1529   0.8117   0.1084   0.0649   0.0867   0.1141   0.1187   0.0790   3.0806   1.2301   3.2253   1.0594 -0.1447012 1.623377 
1 1 1   13   15   70 o   4.3752   0.7602   0.2264   0.0661   0.2202   0.0929   0.2327   0.0942   4.3121   1.0785   4.4384   1.0716 -0.1262784 1.520359 
1 1 1   13   15   71 o   2.6819   0.7619   0.0454   0.0677   0.1019   0.0879  -0.0366   0.1060   3.0767   1.1116   2.2872   1.0423 0.7895508 1.523824 
1 1 1   13   15   72 o   2.2666   0.6833   0.0034   0.0571   0.0548   0.0808  -0.0479   0.0808   2.6070   1.0368   1.9262   0.8902 0.6808132 1.366507 
1 1 1   13   15   73 o   4.3271   0.5314   0.2057   0.0443   0.2377   0.0614   0.1709   0.0640   4.7535   0.6453   3.9006   0.8443 0.8529472 1.062715 
1 1 1   13   16    0 o  263.278   1.6391  693.499   12.204  693.499   12.204  693.499   12.204  263.278   2.3181  263.278   2.3181 0.000000 0.000000 
1 1 1   13   16    1 o   85.569   1.7286   73.274   2.9580   72.384   4.1997   74.150   4.1669   85.053   2.4689   86.085   2.4202 -1.032333 3.457270 
1 1 1   13   16    2 o  225.310   1.4612  507.479   6.5750  501.087   9.0334  514.680   9.5883  223.804   2.0181  226.815   2.1137 -3.010773 2.922426 
1 1 1   13   16    3 o   96.859   1.4814   93.840   2.8694   95.618   4.0885   92.114   4.0280   97.763   2.0910   95.955   2.0989 1.808350 2.962726 
1 1 1   13   16    4 o  330.033   1.9803  1090.17   13.054  1088.28   18.955  1091.88   18.003  329.753   2.8741  330.312   2.7251 -0.5596313 3.960665 
1 1 1   13   16    5 o   51.610   2.5316   26.671   2.6119   26.682   3.6398   26.659   3.7503   51.622   3.5254   51.598   3.6342 0.2396774E-01 5.063229 
1 1 1   13   16    6 o  196.882   1.4118  387.769   5.5587  386.759   7.7965  388.813   7.9274  196.622   1.9826  197.142   2.0106 -0.5202942 2.823694 
1 1 1   13   16    7 o  263.309   1.6339  693.634   8.6034  688.802   12.067  698.630   12.269  262.377   2.2996  264.241   2.3216 -1.863678 3.267753 
1 1 1   13   16    8 o  215.298   1.5569  463.172   6.6372  468.036   10.152  459.542   8.7714  216.277   2.3470  214.320   2.0463 1.956039 3.113810 
1 1 1   13   16    9 o  155.039   1.2559  240.469   3.8941  239.349   5.5334  241.568   5.4812  154.681   1.7886  155.397   1.7636 -0.7161407 2.511890 
1 1 1   13   16   10 o  101.624   1.3224  103.320   2.6876  103.018   3.8204  103.616   3.7816  101.476   1.8824  101.771   1.8579 -0.2950516 2.644870 
1 1 1   13   16   11 o  189.712   1.4862  360.129   5.6353  360.803   7.8316  359.406   8.1150  189.898   2.0620  189.525   2.1409 0.3720245 2.972432 
1 1 1   13   16   12 o  201.023   1.3221  404.240   5.3136  406.161   7.6258  402.426   7.4081  201.486   1.8924  200.560   1.8469 0.9261627 2.644235 
1 1 1   13   16   13 o  172.501   1.3727  297.633   4.6521  297.224   6.0360  298.232   7.3012  172.364   1.7509  172.639   2.1146 -0.2747955 2.745402 
1 1 1   13   16   14 o   92.121   1.2136   84.915   2.2351   87.703   3.1653   82.143   3.1566   93.630   1.6904   90.612   1.7418 3.017487 2.427196 
1 1 1   13   16   15 o  299.242   1.5848  896.055   9.4836  902.776   13.544  889.591   13.284  300.341   2.2547  298.143   2.2278 2.198395 3.169640 
1 1 1   13   16   16 o   74.830   1.2578   56.026   1.8824   56.565   2.6612   55.487   2.6631   75.190   1.7696   74.470   1.7880 0.7202759 2.515685 
1 1 1   13   16   17 o  112.590   1.0854  126.746   2.4318  127.523   3.6300  126.114   3.2754  112.900   1.6076  112.279   1.4586 0.6207047 2.170707 
1 1 1   13   16   18 o  155.893   1.0843  243.107   3.3778  242.421   4.6773  243.855   4.8833  155.665   1.5024  156.122   1.5639 -0.4570465 2.168643 
1 1 1   13   16   19 o  264.618   1.4182  700.826   7.5056  700.458   10.634  701.192   10.595  264.548   2.0098  264.688   2.0015 -0.1394348 2.836414 
1 1 1   13   16   20 o   67.818   1.3969   46.009   1.8934   45.356   2.6224   46.719   2.7365   67.317   1.9478   68.319   2.0027 -1.001823 2.793746 
1 1 1   13   16   21 o   92.299   0.9951   85.223   1.8367   83.222   2.5830   87.270   2.6121   91.203   1.4161   93.395   1.3984 -2.192375 1.990186 
1 1 1   13   16   22 o  188.815   1.1788  356.831   4.4510  350.893   6.3054  362.728   6.2841  187.248   1.6837  190.383   1.6504 -3.134506 2.357677 
1 1 1   13   16   23 o  202.542   1.1507  410.527   4.6610  412.267   6.6445  408.841   6.5401  202.964   1.6369  202.121   1.6179 0.8432007 2.301492 
1 1 1   13   16   24 o   43.114   1.4610   18.468   1.2549   20.512   1.8740   16.806   1.6896   45.260   2.0703   40.969   2.0621 4.291222 2.922000 
1 1 1   13   16   25 o   51.539   1.1831   26.597   1.2188   26.242   1.7470   26.934   1.7012   51.203   1.7060   51.875   1.6397 -0.6725311 2.366216 
1 1 1   13   16   26 o  181.734   1.1811  330.318   4.2408  328.760   5.5738  332.460   6.5350  181.240   1.5377  182.229   1.7931 -0.9891510 2.362127 
1 1 1   13   16   27 o   60.837   1.0113   37.046   1.2291   36.952   1.7815   37.132   1.6978   60.762   1.4660   60.912   1.3936 -0.1500893 2.022689 
1 1 1   13   16   28 o   88.125   0.8483   77.267   1.4840   74.313   1.9661   81.178   2.2623   86.181   1.1407   90.068   1.2559 -3.887543 1.696593 
1 1 1   13   16   29 o   80.195   0.8126   64.297   1.3018   63.306   1.7925   65.404   1.8937   79.542   1.1267   80.848   1.1711 -1.305481 1.625155 
1 1 1   13   16   30 o   60.712   0.8732   36.880   1.0581   36.780   1.4490   36.995   1.5486   60.625   1.1951   60.800   1.2735 -0.1746674 1.746424 
1 1 1   13   16   31 o   9.2579   2.6660   0.3264   0.7774   0.5077   1.0359   0.0926   1.1762   9.4580   3.7280   9.0578   3.8122 0.4002399 5.332049 
1 1 1   13   16   32 o   43.063   0.9863   18.533   0.8426   18.314   1.1190   18.820   1.2803   42.773   1.3081   43.354   1.4766 -0.5802383 1.972690 
1 1 1   13   16   33 o   56.751   0.7983   32.187   0.9040   31.582   1.2325   32.890   1.3301   56.177   1.0970   57.325   1.1601 -1.148777 1.596635 
1 1 1   13   16   34 o   26.955   1.3174   7.2434   0.7046   6.9819   0.9326   7.5914   1.0757   26.394   1.7666   27.516   1.9547 -1.121298 2.634712 
1 1 1   13   16   35 o   66.836   0.7285   44.716   0.9733   46.381   1.3792   43.063   1.3739   68.077   1.0129   65.595   1.0473 2.482063 1.456994 
1 1 1   13   16   36 o   74.441   0.7226   55.455   1.0695   55.373   1.4359   55.556   1.6028   74.383   0.9652   74.499   1.0757 -0.1153717 1.445276 
1 1 1   13   16   37 o   81.958   0.7235   67.315   1.1803   68.037   1.5978   66.447   1.7509   82.447   0.9690   81.470   1.0746 0.9776154 1.446958 
1 1 1   13   16   38 o   64.224   0.6817   41.362   0.8733   42.429   1.2012   40.165   1.2719   65.108   0.9225   63.341   1.0040 1.766972 1.363472 
1 1 1   13   16   39 o   42.529   0.8027   17.654   0.6641   16.274   0.8335   20.054   1.0992   40.316   1.0337   44.741   1.2284 -4.425125 1.605434 
1 1 1   13   16   40 f   26.763   1.0594   7.1133   0.5515   6.8923   0.6976   7.4818   0.9007   26.222   1.3301   27.303   1.6494 -1.081059 2.118870 
1 1 1   13   16   41 o   21.331   1.2850   4.5714   0.5359   4.5631   0.6886   4.5842   0.8534   21.318   1.6151   21.344   1.9991 -0.2606773E-01 2.570003 
1 1 1   13   16   42 o   36.904   0.8126   13.705   0.5928   14.032   0.7864   13.273   0.9022   37.424   1.0507   36.384   1.2398 1.039745 1.625137 
1 1 1   13   16   43 o   38.320   0.7416   14.770   0.5648   15.275   0.7654   14.167   0.8370   39.046   0.9801   37.594   1.1132 1.452106 1.483190 
1 1 1   13   16   44 f   25.419   1.0638   6.4793   0.5401   6.1225   0.7420   6.8816   0.7878   24.677   1.5033   26.162   1.5057 -1.484877 2.127684 
1 1 1   13   16   45 o   31.244   0.8994   9.8876   0.5564   9.0907   0.8264   10.548   0.7525   30.071   1.3741   32.417   1.1607 -2.345915 1.798761 
1 1 1   13   16   46 o   15.001   1.1075   2.2392   0.3259   2.1305   0.4175   2.4088   0.5215   14.550   1.4348   15.452   1.6875 -0.9020414 2.215039 
1 1 1   13   16   47 o   13.421   1.1381   1.7862   0.2975   1.6838   0.3752   1.9594   0.4880   12.925   1.4517   13.917   1.7533 -0.9926434 2.276259 
1 1 1   13   16   48 o   32.435   0.5283   10.483   0.3263   10.338   0.4024   10.761   0.5573   32.123   0.6264   32.748   0.8508 -0.6244812 1.056546 
1 1 1   13   16   49 o   59.160   0.4244   35.077   0.5019   35.327   0.6995   34.811   0.7206   59.380   0.5890   58.940   0.6113 0.4402237 0.8488907 
1 1 1   13   16   50 o   15.164   0.7688   2.4164   0.2193   2.6663   0.2765   1.9928   0.3600   16.289   0.8487   14.039   1.2822 2.250436 1.537595 
1 1 1   13   16   51 o   24.373   0.4189   5.9418   0.1822   5.9232   0.2137   5.9912   0.3486   24.319   0.4393   24.427   0.7135 -0.1084232 0.8378981 
1 1 1   13   16   52 o   36.754   0.3088   13.551   0.2246   13.658   0.2976   13.408   0.3424   36.930   0.4029   36.579   0.4680 0.3501968 0.6175581 
1 1 1   13   16   53 o   14.912   0.4622   2.2549   0.1335   2.3202   0.1702   2.1505   0.2151   15.205   0.5596   14.619   0.7357 0.5855827 0.9243319 
1 1 1   13   16   54 o   12.592   0.9223   1.6157   0.2317   1.4756   0.3166   1.7772   0.3400   12.004   1.3187   13.180   1.2899 -1.176254 1.844656 
1 1 1   13   16   55 f   20.843   0.5314   4.3777   0.2207   4.3110   0.2984   4.4581   0.3279   20.676   0.7215   21.010   0.7804 -0.3347626 1.062797 
1 1 1   13   16   56 o   7.0446   1.3256   0.5490   0.1899   0.5538   0.2616   0.5436   0.2760   7.0823   1.8331   7.0069   1.9155 0.7540369E-01 2.651290 
1 1 1   13   16   57 o   5.3117   1.3046   0.2758   0.1763   0.3950   0.2436   0.1448   0.2553   6.0030   1.8485   4.6205   1.8415 1.382465 2.609230 
1 1 1   13   16   58 f   8.7484   0.9881   0.8337   0.1655   0.9513   0.2267   0.6994   0.2422   9.5477   1.1872   7.9491   1.5798 1.598517 1.976134 
1 1 1   13   16   59 o   20.274   0.3798   4.1526   0.1537   4.1226   0.2104   4.1868   0.2250   20.203   0.5206   20.346   0.5530 -0.1435623 0.7595032 
1 1 1   13   16   60 o   3.6387   1.0797   0.0477   0.1338  -0.0076   0.1838   0.1102   0.1952   3.3159   1.4527   3.9614   1.5977 -0.6455452 2.159424 
1 1 1   13   16   61 o   4.3209   1.1436   0.1738   0.1354   0.1006   0.1819   0.2650   0.2029   3.7857   1.5358   4.8561   1.6949 -1.070367 2.287218 
1 1 1   13   16   62 o   5.9745   1.0110   0.4095   0.1185   0.3544   0.1560   0.4846   0.1822   5.5097   1.4097   6.4393   1.4496 -0.9295306 2.022044 
1 1 1   13   16   63 o   9.3305   0.5909   0.9065   0.1086   0.9861   0.1716   0.8534   0.1402   9.6346   0.8907   9.0264   0.7767 0.6082287 1.181801 
1 1 1   13   16   64 o   7.7802   0.6720   0.6669   0.1017   0.6296   0.1602   0.6921   0.1316   7.5111   1.0666   8.0493   0.8177 -0.5382118 1.343995 
1 1 1   13   16   65 o   3.3285   0.8901   0.1181   0.0814   0.1421   0.1176   0.0960   0.1129   3.5172   1.2841   3.1398   1.2329 0.3773885 1.780103 
1 1 1   13   16   66 o   2.8066   0.8556   0.0332   0.0861   0.0383   0.1351   0.0297   0.1116   2.9214   1.2626   2.6917   1.1551 0.2296853 1.711267 
1 1 1   13   16   67 o   5.8162   0.6290   0.3621   0.0709   0.4120   0.1181   0.3339   0.0887   6.0701   0.9729   5.5622   0.7976 0.5079169 1.258054 
1 1 1   13   16   68 f   3.7781   0.8091   0.1687   0.0647   0.1773   0.1079   0.1639   0.0808   3.8209   1.2380   3.7353   1.0422 0.8562112E-01 1.618287 
1 1 1   13   16   69 o   4.1911   0.7369   0.2152   0.0577   0.1673   0.1174   0.2304   0.0663   3.7264   1.2906   4.6557   0.7117 -0.9292650 1.473780 
1 1 1   13   16   70 o   2.0346   0.6677  -0.0605   0.0659  -0.0341   0.0928  -0.0874   0.0936   2.1484   0.9781   1.9207   0.9092 0.2276716 1.335384 
1 1 1   13   16   71 o   3.2581   0.7255   0.1193   0.0554   0.1665   0.0780   0.0715   0.0786   3.7765   1.0120   2.7398   1.0398 1.036700 1.450963 
1 1 1   13   16   72 o   2.3916   0.6884   0.0367   0.0518   0.0497   0.0746   0.0246   0.0720   2.5104   0.9971   2.2727   0.9493 0.2376397 1.376750 
1 1 1   13   16   73 o   3.9617   0.7456   0.1816   0.0590   0.1680   0.0754   0.2031   0.0947   3.8052   0.9842   4.1181   1.1204 -0.3128886 1.491281 
1 1 1   13   17    0 o  110.588   1.2132  122.407   3.7929  122.407   3.7929  122.407   3.7929  110.588   1.7158  110.588   1.7158 0.000000 0.000000 
1 1 1   13   17    1 o   53.227   1.9056   28.345   2.0281   27.603   2.8383   29.120   2.8990   52.514   2.7024   53.939   2.6873 -1.424477 3.811105 
1 1 1   13   17    2 o  197.202   1.2518  388.987   4.9363  385.931   6.9132  392.166   7.0509  196.413   1.7599  197.992   1.7806 -1.579422 2.503525 
1 1 1   13   17    3 o  161.549   1.2478  260.920   4.0257  264.072   5.8675  258.116   5.5337  162.469   1.8057  160.630   1.7225 1.839539 2.495517 
1 1 1   13   17    4 o  156.359   1.2080  244.552   3.7775  246.870   5.3746  242.289   5.3104  157.091   1.7107  155.627   1.7061 1.464081 2.416043 
1 1 1   13   17    5 o  153.864   1.3724  236.822   4.2205  235.828   5.8578  237.895   6.0862  153.529   1.9077  154.198   1.9735 -0.6689301 2.744830 
1 1 1   13   17    6 o   66.097   1.5920   43.741   2.1019   46.501   2.9835   41.021   2.9615   68.169   2.1883   64.024   2.3128 4.144783 3.184033 
1 1 1   13   17    7 o  187.914   1.2827  353.063   4.8096  350.173   6.5679  356.404   7.0625  187.088   1.7553  188.740   1.8710 -1.651535 2.565459 
1 1 1   13   17    8 o  215.133   1.3391  463.071   5.7614  463.874   8.1262  462.260   8.1697  215.321   1.8870  214.945   1.9004 0.3758087 2.678129 
1 1 1   13   17    9 f   79.191   1.4527   62.710   2.2998   60.287   3.2090   65.269   3.2976   77.620   2.0671   80.763   2.0415 -3.143715 2.905307 
1 1 1   13   17   10 f  256.083   1.6065  656.298   8.2145  655.997   11.295  656.636   11.968  256.026   2.2059  256.139   2.3362 -0.1127625 3.213083 
1 1 1   13   17   11 o  158.900   1.2281  252.509   3.9017  248.301   5.4397  256.968   5.5993  157.538   1.7265  160.262   1.7469 -2.724747 2.456106 
1 1 1   13   17   12 o  158.103   1.1606  250.085   3.6698  249.406   5.2067  250.755   5.1733  157.890   1.6488  158.317   1.6339 -0.4271393 2.321238 
1 1 1   13   17   13 f   35.003   2.3766   12.292   1.6607   11.431   2.3486   13.152   2.3485   33.774   3.4770   36.232   3.2410 -2.457737 4.753220 
1 1 1   13   17   14 o  188.683   1.1896  356.339   4.4870  362.088   6.2849  350.363   6.4081  190.237   1.6518  187.128   1.7122 3.109024 2.379143 
1 1 1   13   17   15 o  199.060   1.3316  396.993   5.2929  406.231   7.3341  386.952   7.6461  201.484   1.8200  196.635   1.9442 4.848419 2.663178 
1 1 1   13   17   16 o  223.324   1.3455  499.214   6.0029  500.878   8.3037  497.391   8.6880  223.718   1.8558  222.929   1.9486 0.7887115 2.690939 
1 1 1   13   17   17 o  182.123   1.2055  332.234   4.3791  327.425   6.4089  336.445   5.9976  180.881   1.7716  183.365   1.6354 -2.484726 2.411023 
1 1 1   13   17   18 o  239.429   1.3628  573.394   6.5222  585.508   9.4182  562.232   9.0408  241.854   1.9471  237.003   1.9073 4.851532 2.725631 
1 1 1   13   17   19 o  107.404   0.9909  115.399   2.1282  118.160   3.0302  112.711   2.9897  108.672   1.3942  106.137   1.4084 2.535713 1.981777 
1 1 1   13   17   20 o   73.916   1.3130   54.546   1.9383   57.605   2.8326   51.852   2.6581   75.859   1.8670   71.973   1.8466 3.886658 2.625943 
1 1 1   13   17   21 o  140.973   0.9850  198.895   2.7763  201.024   3.8917  196.689   3.9617  141.742   1.3728  140.203   1.4129 1.539001 1.969967 
1 1 1   13   17   22 o  122.578   0.9382  150.318   2.2998  153.923   3.2712  146.795   3.2339  124.031   1.3187  121.124   1.3350 2.906578 1.876449 
1 1 1   13   17   23 o   30.123   1.8589   9.1078   1.1180   8.5426   1.5866   9.6651   1.5756   29.191   2.7177   31.054   2.5369 -1.863741 3.717724 
1 1 1   13   17   24 o  108.103   1.0027  116.414   2.1539  112.489   2.8669  121.501   3.2639  106.024   1.3520  110.182   1.4811 -4.157715 2.005394 
1 1 1   13   17   25 o  128.343   0.8881  164.772   2.2790  166.869   3.2718  162.796   3.1763  129.136   1.2668  127.551   1.2451 1.584625 1.776267 
1 1 1   13   17   26 f   30.574   1.6573   9.3617   1.0128   9.8403   1.4545   8.9113   1.4110   31.333   2.3210   29.816   2.3662 1.517046 3.314545 
1 1 1   13   17   27 o  100.306   0.8315  100.673   1.6681  100.228   2.3505  101.124   2.3678  100.083   1.1743  100.529   1.1777 -0.4460526 1.663089 
1 1 1   13   17   28 o   17.258   2.7067   3.1155   0.9110   2.8066   1.2747   3.4381   1.3024   16.364   3.9369   18.153   3.7156 -1.788210 5.413435 
1 1 1   13   17   29 o   56.808   0.9131   32.299   1.0374   32.116   1.4602   32.486   1.4742   56.645   1.2889   56.971   1.2938 -0.3250160 1.826282 
1 1 1   13   17   30 o   41.331   1.0475   17.170   0.8616   17.905   1.1772   16.323   1.2643   42.290   1.3918   40.373   1.5658 1.916779 2.094968 
1 1 1   13   17   31 o   46.181   0.9332   21.313   0.8594   20.882   1.1664   21.825   1.2711   45.673   1.2769   46.690   1.3612 -1.016235 1.866355 
1 1 1   13   17   32 o   71.092   0.9186   50.696   1.2788   51.082   1.6518   50.118   2.0202   71.439   1.1561   70.744   1.4278 0.6948395 1.837200 
1 1 1   13   17   33 o   76.006   0.7422   57.704   1.1239   56.589   1.5172   59.060   1.6730   75.196   1.0088   76.816   1.0890 -1.619713 1.484434 
1 1 1   13   17   34 o  100.106   0.8391  100.342   1.6798   99.373   2.3868  101.292   2.3645   99.626   1.1979  100.586   1.1754 -0.9593658 1.678201 
1 1 1   13   17   35 o   77.098   0.7900   59.550   1.2163   60.320   1.6811   58.705   1.7620   77.623   1.0828   76.572   1.1506 1.051552 1.579991 
1 1 1   13   17   36 o   84.777   0.6999   71.804   1.1840   69.993   1.6120   73.925   1.7448   83.621   0.9639   85.933   1.0152 -2.312225 1.399862 
1 1 1   13   17   37 o   37.620   0.9820   14.147   0.7365   14.622   1.0935   13.753   0.9963   38.194   1.4315   37.047   1.3446 1.146591 1.964023 
1 1 1   13   17   38 o   23.542   1.3260   5.6253   0.6144   5.9531   0.8145   5.1928   0.9357   24.356   1.6721   22.728   2.0586 1.628815 2.652098 
1 1 1   13   17   39 o   33.160   0.9038   11.006   0.5940   10.904   0.7870   11.141   0.9055   32.988   1.1928   33.333   1.3582 -0.3456039 1.807633 
1 1 1   13   17   40 o   77.253   0.6169   59.690   0.9517   58.617   1.3062   60.905   1.3896   76.516   0.8535   77.991   0.8909 -1.475128 1.233772 
1 1 1   13   17   41 o   72.200   0.6068   52.173   0.8723   51.941   1.1776   52.455   1.2985   72.027   0.8175   72.374   0.8971 -0.3466263 1.213668 
1 1 1   13   17   42 o   31.742   0.7391   10.136   0.4612   10.307   0.6020   9.8926   0.7174   32.075   0.9385   31.409   1.1420 0.6656227 1.478155 
1 1 1   13   17   43 o   28.054   0.7732   8.0273   0.4234   8.6204   0.5547   7.1994   0.6554   29.327   0.9458   26.780   1.2236 2.546501 1.546490 
1 1 1   13   17   44 o   20.109   1.1644   4.0757   0.4664   4.0777   0.6911   4.0741   0.6321   20.107   1.7186   20.112   1.5715 -0.5073547E-02 2.328803 
1 1 1   13   17   45 o   19.722   0.9325   3.9184   0.3583   3.9428   0.4585   3.8801   0.5742   19.813   1.1572   19.630   1.4626 0.1836987 1.865016 
1 1 1   13   17   46 o   15.689   1.2328   2.5009   0.3846   2.5868   0.5219   2.3989   0.5688   15.997   1.6312   15.382   1.8490 0.6154938 2.465663 
1 1 1   13   17   47 o   7.1871   1.9559   0.3654   0.3983   0.2554   0.5599   0.4780   0.5667   6.7940   2.7199   7.5803   2.8116 -0.7862539 3.911857 
1 1 1   13   17   48 o   43.223   0.4140   18.731   0.3565   18.859   0.4845   18.580   0.5264   43.388   0.5584   43.059   0.6113 0.3295250 0.8279027 
1 1 1   13   17   49 o   31.526   0.4109   9.8657   0.2510   9.5856   0.3157   10.347   0.4139   30.932   0.5103   32.120   0.6443 -1.187836 0.8218787 
1 1 1   13   17   50 o   37.538   0.3923   14.081   0.2781   13.988   0.3407   14.267   0.4817   37.368   0.4558   37.708   0.6387 -0.3397446 0.7846971 
1 1 1   13   17   51 o   32.003   0.4135   10.278   0.2610   10.259   0.4038   10.292   0.3421   31.969   0.6315   32.038   0.5339 -0.6824684E-01 0.8269244 
1 1 1   13   17   52 o   33.190   0.3139   11.058   0.2081   11.558   0.2914   10.538   0.2972   33.959   0.4290   32.421   0.4584 1.538235 0.6278341 
1 1 1   13   17   53 o   23.273   0.2821   5.4847   0.1151   5.5470   0.1341   5.3107   0.2241   23.539   0.2848   23.006   0.4871 0.5321426 0.5642482 
1 1 1   13   17   54 o   11.351   0.5116   1.2779   0.1062   1.2470   0.1261   1.3535   0.1971   11.138   0.5659   11.564   0.8524 -0.4268169 1.023124 
1 1 1   13   17   55 o   20.170   0.4009   4.2184   0.0993   4.2531   0.1052   3.9366   0.2999   20.610   0.2553   19.729   0.7601 0.8805332 0.8018694 
1 1 1   13   17   56 o   18.319   0.5208   3.3837   0.1902   3.0392   0.2599   3.7810   0.2791   17.315   0.7506   19.322   0.7222 -2.007723 1.041597 
1 1 1   13   17   57 o   15.294   0.5484   2.3820   0.1675   2.3680   0.2303   2.3976   0.2440   15.254   0.7550   15.334   0.7956 -0.8023739E-01 1.096796 
1 1 1   13   17   58 o   6.2451   1.1615   0.4470   0.1467   0.4694   0.1945   0.4175   0.2234   6.4582   1.5277   6.0321   1.7499 0.4261789 2.322949 
1 1 1   13   17   59 o   13.029   0.5228   1.7563   0.1347   1.8857   0.1821   1.6001   0.2001   13.592   0.6700   12.466   0.8027 1.126410 1.045527 
1 1 1   13   17   60 o   5.6024   1.0187   0.3489   0.1209   0.1976   0.1623   0.5380   0.1814   4.3043   1.5145   6.9006   1.3628 -2.596300 2.037385 
1 1 1   13   17   61 o   7.2224   0.7948   0.5626   0.1144   0.5774   0.1698   0.5504   0.1548   7.2889   1.1650   7.1559   1.0814 0.1329818 1.589576 
1 1 1   13   17   62 o   3.3655   0.9922   0.0362   0.1145  -0.0558   0.1511   0.1603   0.1755   2.7387   1.2472   3.9924   1.5435 -1.253674 1.984405 
1 1 1   13   17   63 o   3.2381   0.9472   0.0635   0.1064   0.1398   0.1358  -0.0579   0.1713   3.6257   1.3696   2.8505   1.3089 0.7752028 1.894471 
1 1 1   13   17   64 o   3.2990   0.9276   0.0809   0.0960   0.1944   0.1461  -0.0055   0.1274   3.9563   1.4322   2.6416   1.1792 1.314732 1.855198 
1 1 1   13   17   65 o   5.8884   0.7376   0.4009   0.0821   0.3831   0.1313   0.4124   0.1052   5.6298   1.2015   6.1470   0.8559 -0.5171580 1.475213 
1 1 1   13   17   66 o   8.7259   0.3281   0.7800   0.0572   0.8189   0.0836   0.7457   0.0784   8.9281   0.4680   8.5237   0.4600 0.4044323 0.6562539 
1 1 1   13   17   67 o   2.5615   0.7726   0.0044   0.0697   0.0886   0.1137  -0.0463   0.0882   3.0919   1.2300   2.0311   0.9353 1.060849 1.545276 
1 1 1   13   17   68 o   5.3047   0.5688   0.3323   0.0511   0.2473   0.0911   0.3713   0.0617   4.6143   1.0147   5.9950   0.5145 -1.380661 1.137661 
1 1 1   13   17   69 f   6.5985   0.4554   0.4579   0.0601   0.4598   0.0849   0.4560   0.0851   6.6133   0.6419   6.5837   0.6462 0.2963543E-01 0.9108289 
1 1 1   13   17   70 o   3.2600   0.7435   0.1198   0.0563   0.0879   0.0782   0.1540   0.0810   2.8984   1.0484   3.6216   1.0546 -0.7231297 1.487055 
1 1 1   13   17   71 o   3.2924   0.6371   0.1077   0.0527   0.0002   0.0728   0.2263   0.0765   2.1008   0.9175   4.4840   0.8842 -2.383229 1.274203 
1 1 1   13   17   72 o   5.7762   0.3573   0.3434   0.0412   0.3268   0.0565   0.3622   0.0602   5.6291   0.5021   5.9233   0.5085 -0.2941961 0.7146616 
1 1 1   13   18    0 o   52.005   1.6768   27.226   2.4554   27.226   2.4554   27.226   2.4554   52.005   2.3713   52.005   2.3713 0.000000 0.000000 
1 1 1   13   18    1 o  136.361   1.0914  185.978   2.9763  183.337   4.1722  188.713   4.2469  135.376   1.5410  137.346   1.5461 -1.970337 2.182882 
1 1 1   13   18    2 o  155.123   1.2278  240.661   3.8070  238.248   5.2837  243.266   5.4899  154.316   1.7120  155.930   1.7604 -1.614380 2.455563 
1 1 1   13   18    3 o   98.501   1.1606   97.078   2.2862   95.386   3.2356   98.765   3.2306   97.643   1.6569   99.359   1.6257 -1.715668 2.321251 
1 1 1   13   18    4 o  137.329   1.0859  188.654   2.9825  191.605   4.2359  185.753   4.2000  138.394   1.5304  136.264   1.5411 2.130325 2.171888 
1 1 1   13   18    5 o  258.826   1.4247  670.257   7.3740  664.051   10.324  676.722   10.536  257.603   2.0038  260.048   2.0259 -2.444275 2.849442 
1 1 1   13   18    6 f  159.772   1.3315  253.932   4.1668  248.273   5.3464  262.688   6.6503  157.527   1.6970  162.017   2.0523 -4.489761 2.663059 
1 1 1   13   18    7 o  255.645   1.6778  653.860   8.5564  649.487   11.672  658.940   12.580  254.731   2.2911  256.560   2.4517 -1.829498 3.355527 
1 1 1   13   18    8 o  278.993   1.5641  779.079   8.7272  778.373   12.346  779.783   12.339  278.867   2.2136  279.120   2.2103 -0.2529297 3.128121 
1 1 1   13   18    9 o  134.085   1.2966  179.906   3.4769  180.332   4.9036  179.475   4.9306  134.244   1.8264  133.924   1.8408 0.3199005 2.593134 
1 1 1   13   18   10 o   93.925   1.1409   88.265   2.1432   88.766   3.0371   87.767   3.0247   94.191   1.6122   93.659   1.6147 0.5317764 2.281785 
1 1 1   13   18   11 o  124.082   1.0622  154.081   2.6344  161.079   3.7353  147.156   3.7159  126.887   1.4719  121.277   1.5320 5.610138 2.124489 
1 1 1   13   18   12 o  155.386   1.1043  241.571   3.4317  244.457   4.8694  238.723   4.8371  156.308   1.5576  154.463   1.5658 1.844360 2.208593 
1 1 1   13   18   13 f   67.252   1.2873   45.281   1.7299   45.713   2.4033   44.817   2.4920   67.586   1.7780   66.917   1.8620 0.6682129 2.574536 
1 1 1   13   18   14 o   61.815   1.4294   38.278   1.7657   39.940   2.4906   36.598   2.5034   63.167   1.9715   60.463   2.0702 2.703716 2.858768 
1 1 1   13   18   15 o  138.704   1.3354  192.931   3.6441  194.596   4.7553  190.563   5.6723  139.443   1.7051  137.966   2.0557 1.477020 2.670816 
1 1 1   13   18   16 o  258.397   1.4522  668.483   7.5046  666.542   10.600  670.433   10.626  258.021   2.0542  258.773   2.0532 -0.7521973 2.904310 
1 1 1   13   18   17 o   57.201   1.3778   32.752   1.5706   32.808   2.3222   32.705   2.1322   57.244   2.0283   57.159   1.8652 0.8490372E-01 2.755533 
1 1 1   13   18   18 f   19.335   3.1860   3.8286   1.2967   1.9399   1.8138   5.8029   1.8545   14.635   5.0714   24.034   3.8579 -9.399295 6.372056 
1 1 1   13   18   19 o   64.633   1.1347   41.642   1.4627   39.719   1.9799   43.953   2.1703   62.998   1.5714   66.268   1.6375 -3.270138 2.269473 
1 1 1   13   18   20 o   49.272   1.5900   24.235   1.5616   25.304   2.3242   23.355   2.1083   50.257   2.3123   48.288   2.1830 1.969780 3.180015 
1 1 1   13   18   21 o   67.477   1.1337   45.503   1.5030   45.195   1.9477   45.956   2.3632   67.201   1.4491   67.753   1.7440 -0.5517197 2.267476 
1 1 1   13   18   22 o  103.331   0.9712  106.975   2.0046  110.290   2.7962  103.469   2.8752  104.982   1.3317  101.679   1.4139 3.302872 1.942306 
1 1 1   13   18   23 o   54.890   1.1131   30.162   1.2219   30.574   1.7292   29.751   1.7269   55.265   1.5644   54.515   1.5839 0.7498856 2.226227 
1 1 1   13   18   24 o   84.640   0.9112   71.701   1.5406   71.502   2.2327   71.881   2.1285   84.526   1.3207   84.753   1.2557 -0.2271957 1.822381 
1 1 1   13   18   25 o  139.788   0.9121  195.453   2.5468  197.607   3.7042  193.522   3.5073  140.516   1.3181  139.060   1.2611 1.455368 1.824194 
1 1 1   13   18   26 o   69.658   0.8648   48.561   1.2048   48.158   1.7080   48.960   1.6997   69.370   1.2311   69.946   1.2150 -0.5760193 1.729699 
1 1 1   13   18   27 o   65.638   0.8869   43.098   1.1631   42.627   1.6044   43.618   1.6885   65.262   1.2292   66.014   1.2789 -0.7519608 1.773847 
1 1 1   13   18   28 f   92.928   0.7915   86.454   1.4705   83.654   2.0835   89.232   2.0757   91.427   1.1394   94.429   1.0991 -3.001671 1.583088 
1 1 1   13   18   29 f   22.351   1.9045   5.0140   0.8510   4.8370   1.1833   5.2036   1.2246   21.942   2.6964   22.759   2.6904 -0.8164253 3.809076 
1 1 1   13   18   30 o   41.302   1.0786   17.054   0.8900   16.063   1.2305   18.141   1.2888   40.046   1.5364   42.559   1.5141 -2.513161 2.157105 
1 1 1   13   18   31 o   65.011   0.8289   42.240   1.0769   44.183   1.5608   40.474   1.4877   66.436   1.1747   63.587   1.1698 2.848824 1.657792 
1 1 1   13   18   32 o   33.747   1.2093   11.448   0.8130   12.601   1.1486   10.290   1.1508   35.459   1.6196   32.034   1.7962 3.424900 2.418538 
1 1 1   13   18   33 o   63.396   0.7536   40.253   0.9536   40.591   1.3115   39.874   1.3890   63.680   1.0298   63.111   1.1005 0.5695496 1.507143 
1 1 1   13   18   34 o   36.759   0.9642   13.574   0.7009   13.789   0.9287   13.290   1.0685   37.104   1.2514   36.415   1.4672 0.6889954 1.928386 
1 1 1   13   18   35 o   62.319   0.7474   38.890   0.9312   39.058   1.3016   38.713   1.3328   62.458   1.0420   62.180   1.0717 0.2784843 1.494760 
1 1 1   13   18   36 o   45.810   0.7879   21.037   0.7196   21.276   0.9822   20.761   1.0572   46.094   1.0655   45.527   1.1611 0.5671158 1.575863 
1 1 1   13   18   37 o   46.039   0.7504   21.248   0.6873   21.418   0.9278   21.041   1.0233   46.247   1.0031   45.831   1.1164 0.4162865 1.500836 
1 1 1   13   18   38 o   82.255   0.6481   67.742   1.0653   67.570   1.4769   67.929   1.5382   82.148   0.8989   82.362   0.9338 -0.2139053 1.296145 
1 1 1   13   18   39 o   62.701   0.5869   39.376   0.7353   39.737   1.0207   38.988   1.0600   63.001   0.8101   62.401   0.8494 0.6002388 1.173737 
1 1 1   13   18   40 o   62.277   0.5667   38.863   0.7048   39.461   0.9755   38.209   1.0196   62.781   0.7769   61.773   0.8253 1.008583 1.133392 
1 1 1   13   18   41 o   34.995   0.7220   12.215   0.4945   11.988   0.6339   12.569   0.7902   34.590   0.9163   35.401   1.1161 -0.8116608 1.444077 
1 1 1   13   18   42 o   18.026   1.0999   3.2233   0.3900   3.0245   0.5015   3.5274   0.6203   17.341   1.4460   18.711   1.6577 -1.369307 2.199749 
1 1 1   13   18   43 o   25.678   0.7539   6.6906   0.3789   7.0189   0.4949   6.2258   0.5890   26.458   0.9353   24.899   1.1827 1.559307 1.507846 
1 1 1   13   18   44 o   7.7767   1.8262   0.5929   0.3304   0.6421   0.4286   0.5207   0.5189   7.9306   2.4536   7.6228   2.7054 0.3077641 3.652304 
1 1 1   13   18   45 o   10.937   1.4394   1.1878   0.3037   0.9294   0.3890   1.5907   0.4858   9.3666   2.1250   12.508   1.9421 -3.141555 2.878730 
1 1 1   13   18   46 f   29.691   0.6268   8.9400   0.3684   9.8552   0.5052   7.8998   0.5385   31.341   0.8059   28.040   0.9603 3.300484 1.253667 
1 1 1   13   18   47 o   20.227   0.7327   4.2216   0.2869   4.6307   0.3737   3.6348   0.4476   21.469   0.8704   18.985   1.1789 2.484642 1.465376 
1 1 1   13   18   48 o   44.771   0.4301   20.108   0.3807   20.154   0.5022   20.045   0.5839   44.842   0.5599   44.701   0.6531 0.1404457 0.8602901 
1 1 1   13   18   49 o   27.478   0.6041   7.5674   0.3257   7.4471   0.4199   7.7488   0.5158   27.221   0.7713   27.735   0.9299 -0.5142593 1.208192 
1 1 1   13   18   50 o   34.215   0.3446   11.714   0.2287   11.650   0.2897   11.820   0.3726   34.101   0.4247   34.329   0.5427 -0.2280273 0.6891431 
1 1 1   13   18   51 o   15.983   0.5614   2.5874   0.1699   2.6153   0.2096   2.5342   0.2900   16.129   0.6499   15.836   0.9155 0.2929182 1.122754 
1 1 1   13   18   52 o   15.618   0.5239   2.4403   0.1578   2.3912   0.1975   2.5268   0.2623   15.418   0.6405   15.818   0.8293 -0.3995829 1.047810 
1 1 1   13   18   53 o   23.297   0.3000   5.5231   0.1191   5.5970   0.1369   5.2938   0.2413   23.641   0.2895   22.954   0.5255 0.6870060 0.6000303 
1 1 1   13   18   54 o   20.323   0.2999   4.2307   0.1003   4.2983   0.1138   3.9946   0.2126   20.717   0.2746   19.930   0.5333 0.7869492 0.5998422 
1 1 1   13   18   55 o   12.997   0.3992   1.8776   0.0775   1.9823   0.0863   1.4429   0.1759   14.063   0.3069   11.930   0.7371 2.132225 0.7984162 
1 1 1   13   18   56 o   12.036   0.4393   1.2786   0.0651   1.2332   0.0684   1.7218   0.2137   11.088   0.3084   12.983   0.8228 -1.894936 0.8786919 
1 1 1   13   18   57 o   14.216   0.5314   2.0608   0.1500   2.0330   0.2001   2.0964   0.2267   14.124   0.7084   14.309   0.7922 -0.1850853 1.062715 
1 1 1   13   18   58 o   12.124   0.6025   1.5298   0.1428   1.5724   0.1853   1.4676   0.2242   12.379   0.7486   11.870   0.9444 0.5088606 1.205054 
1 1 1   13   18   59 o   6.3732   1.0255   0.4686   0.1286   0.5589   0.1836   0.3816   0.1802   7.0391   1.3522   5.7073   1.5422 1.331885 2.051061 
1 1 1   13   18   60 o   3.5508   1.0299   0.0814   0.1169   0.1055   0.1712   0.0604   0.1601   3.7110   1.4963   3.3907   1.4157 0.3202891 2.059873 
1 1 1   13   18   61 o   3.9875   1.0243   0.1730   0.1069   0.1265   0.1655   0.2063   0.1399   3.7464   1.4859   4.2285   1.4102 -0.4820323 2.048574 
1 1 1   13   18   62 o   4.3788   0.9484   0.2226   0.0943   0.3271   0.1416   0.1395   0.1263   5.1663   1.3540   3.5912   1.3284 1.575147 1.896784 
1 1 1   13   18   63 o   3.8265   0.9668   0.1792   0.0947   0.2055   0.1250   0.1439   0.1450   4.0546   1.3330   3.5984   1.4006 0.4561758 1.933504 
1 1 1   13   18   64 o   3.7085   0.9180   0.1404   0.0884   0.2679   0.1386   0.0531   0.1148   4.5579   1.3926   2.8592   1.1965 1.698642 1.835976 
1 1 1   13   18   65 o   3.7962   0.8868   0.1758   0.0787   0.1563   0.1197   0.1907   0.1044   3.6366   1.2984   3.9558   1.2082 -0.3191531 1.773621 
1 1 1   13   18   66 o   4.5620   0.6974   0.2402   0.0619   0.2613   0.0877   0.2193   0.0872   4.7884   0.9496   4.3356   1.0217 0.4527917 1.394845 
1 1 1   13   18   67 o   4.4291   0.6974   0.2408   0.0613   0.2980   0.0785   0.1517   0.0980   5.2798   0.7438   3.5785   1.1800 1.701241 1.394894 
1 1 1   13   18   68 o   2.8438   0.7688   0.0776   0.0602   0.0735   0.0955   0.0803   0.0775   2.8689   1.1317   2.8187   1.0409 0.5018640E-01 1.537645 
1 1 1   13   18   69 o   2.4407   0.6846   0.0466   0.0497   0.0137   0.0860   0.0632   0.0609   2.3465   1.0105   2.5348   0.9239 -0.1883426 1.369172 
1 1 1   13   18   70 o   3.4005   0.7511   0.1327   0.0587   0.1761   0.0827   0.0887   0.0833   3.8699   1.0446   2.9311   1.0796 0.9388280 1.502226 
1 1 1   13   18   71 o   2.1773   0.6546   0.0116   0.0505  -0.0103   0.0709   0.0341   0.0719   2.0055   0.8887   2.3490   0.9614 -0.3435099 1.309218 
1 1 1   13   19    0 o   43.992   1.7554   19.550   2.1696   19.550   2.1696   19.550   2.1696   43.992   2.4825   43.992   2.4825 0.000000 0.000000 
1 1 1   13   19    1 o  100.922   1.0465  101.899   2.1122  102.149   3.0079  101.657   2.9666  101.044   1.4884  100.801   1.4715 0.2433319 2.093019 
1 1 1   13   19    2 o   54.104   1.5378   29.641   1.6448   26.028   2.4140   32.772   2.2471   50.986   2.3673   57.222   1.9635 -6.236366 3.075602 
1 1 1   13   19    3 o   75.543   1.1690   57.097   1.7659   56.772   2.4753   57.433   2.5201   75.324   1.6431   75.761   1.6632 -0.4370041 2.337964 
1 1 1   13   19    4 o  117.573   1.0427  138.074   2.4478  142.167   3.5837  134.493   3.3515  119.203   1.5032  115.943   1.4453 3.259285 2.085308 
1 1 1   13   19    5 o  132.003   1.0931  174.316   2.8819  174.915   4.1895  173.778   3.9707  132.217   1.5843  131.790   1.5064 0.4268036 2.186192 
1 1 1   13   19    6 o  143.712   1.0976  206.709   3.1521  208.161   4.3775  205.147   4.5426  144.238   1.5174  143.186   1.5862 1.051682 2.195184 
1 1 1   13   19    7 f  201.457   1.2844  406.174   5.1748  405.118   7.2961  407.244   7.3406  201.193   1.8132  201.720   1.8195 -0.5267029 2.568714 
1 1 1   13   19    8 o  177.118   1.1489  313.835   4.0587  315.059   5.9699  312.783   5.5344  177.435   1.6823  176.801   1.5651 0.6332092 2.297779 
1 1 1   13   19    9 o   83.779   1.3521   70.137   2.2527   69.164   3.0187   71.359   3.3841   83.129   1.8157   84.429   2.0041 -1.300354 2.704275 
1 1 1   13   19   10 o  275.465   1.4646  759.677   8.0689  762.356   11.453  757.036   11.370  275.946   2.0753  274.983   2.0673 0.9634094 2.929268 
1 1 1   13   19   11 o   76.573   1.1322   58.697   1.7333   57.339   2.4634   60.029   2.4393   75.695   1.6272   77.451   1.5748 -1.756645 2.264454 
1 1 1   13   19   12 o  139.324   1.0382  194.009   2.8904  199.449   4.1938  189.087   3.9893  141.181   1.4852  137.467   1.4510 3.714355 2.076375 
1 1 1   13   19   13 o   23.343   2.8683   5.5634   1.3060   6.1920   1.8725   4.9680   1.8225   24.831   3.7704   21.854   4.3235 2.977037 5.736598 
1 1 1   13   19   14 o   91.312   1.0198   83.428   1.8619   83.621   2.6653   83.243   2.6022   91.415   1.4578   91.209   1.4265 0.2056046 2.039619 
1 1 1   13   19   15 o  159.702   1.0458  255.239   3.3361  255.501   4.6045  254.950   4.8404  159.791   1.4408  159.613   1.5163 0.1780548 2.091647 
1 1 1   13   19   16 o   51.430   1.3385   26.551   1.3731   27.933   1.9094   25.069   1.9761   52.823   1.8073   50.037   1.9747 2.786137 2.676906 
1 1 1   13   19   17 o  102.119   0.9838  104.257   2.0079  106.820   2.9065  101.918   2.7772  103.317   1.4066  100.920   1.3760 2.396973 1.967674 
1 1 1   13   19   18 o   88.205   1.0011   77.915   1.7622   78.754   2.4211   76.970   2.5697   88.712   1.3646   87.697   1.4651 1.015335 2.002177 
1 1 1   13   19   19 o  101.473   1.0046  103.042   2.0386  102.356   2.8598  103.751   2.9068  101.130   1.4139  101.816   1.4275 -0.6859894 2.009217 
1 1 1   13   19   20 o  105.520   0.9398  111.424   1.9834  110.526   2.7971  112.332   2.8128  105.092   1.3308  105.947   1.3275 -0.8555984 1.879652 
1 1 1   13   19   21 o   34.569   1.8073   11.951   1.2313   11.792   1.6045   12.179   1.9202   34.298   2.3391   34.840   2.7557 -0.5416565 3.614604 
1 1 1   13   19   22 o  142.283   0.9644  202.427   2.7414  206.460   3.9879  198.814   3.7746  143.623   1.3883  140.943   1.3390 2.680176 1.928859 
1 1 1   13   19   23 o  175.556   1.0885  308.381   3.8113  310.886   5.6107  306.235   5.1935  176.210   1.5921  174.901   1.4847 1.308807 2.176920 
1 1 1   13   19   24 o   93.018   0.8683   86.571   1.6149   83.742   2.2660   89.489   2.3019   91.473   1.2386   94.562   1.2172 -3.088234 1.736557 
1 1 1   13   19   25 o  147.541   0.9821  218.084   2.8907  220.301   3.9617  215.560   4.2275  148.350   1.3353  146.732   1.4405 1.617432 1.964198 
1 1 1   13   19   26 o  135.089   0.9341  182.520   2.5218  178.754   3.4848  186.660   3.6539  133.629   1.3039  136.549   1.3379 -2.919388 1.868219 
1 1 1   13   19   27 o   24.437   1.9721   5.9911   0.9606   5.8780   1.3006   6.1268   1.4249   24.188   2.6885   24.685   2.8861 -0.4977722 3.944286 
1 1 1   13   19   28 o   28.707   1.5986   8.2779   0.9166   8.1165   1.3239   8.4264   1.2702   28.435   2.3279   28.979   2.1916 -0.5439491 3.197227 
1 1 1   13   19   29 o   66.867   0.8618   44.757   1.1525   44.212   1.6198   45.316   1.6402   66.454   1.2187   67.279   1.2190 -0.8243866 1.723688 
1 1 1   13   19   30 o   18.682   2.1894   3.6405   0.7786   4.6130   1.1016   2.6698   1.1006   21.419   2.5716   15.945   3.5443 5.473985 4.378888 
1 1 1   13   19   31 o   59.190   0.8564   35.083   1.0137   34.283   1.4307   35.889   1.4364   58.511   1.2226   59.868   1.1997 -1.356812 1.712854 
1 1 1   13   19   32 o   34.467   1.1698   11.918   0.8058   12.429   1.1404   11.407   1.1388   35.208   1.6195   33.726   1.6884 1.482761 2.339542 
1 1 1   13   19   33 o   69.687   0.7432   48.664   1.0324   48.081   1.5181   49.166   1.4080   69.294   1.0954   70.079   1.0046 -0.7853317 1.486333 
1 1 1   13   19   34 o   24.856   1.3121   6.2036   0.6522   6.0592   0.9200   6.3493   0.9246   24.564   1.8727   25.147   1.8384 -0.5830250 2.624287 
1 1 1   13   19   35 o   23.631   1.2694   5.6298   0.5976   6.0131   0.8301   5.2174   0.8611   24.475   1.6958   22.788   1.8893 1.687143 2.538750 
1 1 1   13   19   36 o   73.500   0.6161   53.839   0.9025   51.363   1.2156   56.879   1.3470   71.629   0.8486   75.372   0.8935 -3.743164 1.232278 
1 1 1   13   19   37 o   69.246   0.5966   48.020   0.8257   48.336   1.1479   47.681   1.1886   69.484   0.8260   69.008   0.8612 0.4759674 1.193293 
1 1 1   13   19   38 o   27.299   0.9329   7.4519   0.5068   7.2449   0.6794   7.7116   0.7609   26.876   1.2640   27.721   1.3724 -0.8449612 1.865806 
1 1 1   13   19   39 o   26.469   0.8961   7.0104   0.4690   6.8982   0.6165   7.1647   0.7228   26.225   1.1753   26.714   1.3529 -0.4887524 1.792162 
1 1 1   13   19   40 o   27.879   0.8067   7.7924   0.4445   7.7584   0.5849   7.8390   0.6840   27.814   1.0514   27.944   1.2238 -0.1298599 1.613435 
1 1 1   13   19   41 o   39.362   0.5923   15.472   0.4614   15.165   0.6073   15.891   0.7096   38.907   0.7805   39.818   0.8910 -0.9104996 1.184543 
1 1 1   13   19   42 o   51.590   0.5043   26.540   0.5167   25.715   0.6863   27.620   0.7849   50.672   0.6772   52.508   0.7475 -1.835510 1.008615 
1 1 1   13   19   43 o   16.581   1.2693   2.7163   0.4141   3.1676   0.6621   2.4262   0.5308   17.676   1.8728   15.487   1.7138 2.189055 2.538564 
1 1 1   13   19   44 o   11.271   1.4516   1.3168   0.3146   1.3124   0.4099   1.3232   0.4909   11.368   1.8027   11.174   2.2756 0.1941442 2.903109 
1 1 1   13   19   45 o   24.384   0.6388   6.0011   0.3069   6.1488   0.4036   5.7987   0.4725   24.752   0.8153   24.017   0.9837 0.7346535 1.277642 
1 1 1   13   19   46 o   27.868   0.5446   7.5635   0.2885   7.0898   0.3518   8.5380   0.5045   26.588   0.6615   29.148   0.8654 -2.559471 1.089274 
1 1 1   13   19   47 o   23.906   0.5244   5.7359   0.2437   5.7245   0.3099   5.7545   0.3943   23.887   0.6487   23.925   0.8241 -0.3847504E-01 1.048791 
1 1 1   13   19   48 o   7.8208   1.3971   0.6878   0.2211   0.8257   0.2813   0.4653   0.3574   8.8450   1.6517   6.7965   2.2538 2.048561 2.794198 
1 1 1   13   19   49 o   11.202   0.9554   1.2823   0.2087   1.2924   0.2679   1.2666   0.3331   11.283   1.1870   11.121   1.4975 0.1622515 1.910886 
1 1 1   13   19   50 o   10.944   1.0116   1.2149   0.1975   1.1970   0.2313   1.2633   0.3794   10.860   1.0648   11.027   1.7203 -0.1670332 2.023196 
1 1 1   13   19   51 o   7.9943   1.3698   0.6998   0.2168   0.6895   0.2989   0.7111   0.3150   7.9400   1.9040   8.0486   1.9699 -0.1086345 2.739683 
1 1 1   13   19   52 o   14.901   0.5041   2.2346   0.1403   2.2238   0.1702   2.2575   0.2479   14.869   0.5723   14.933   0.8300 -0.6416512E-01 1.008144 
1 1 1   13   19   53 o   9.2756   0.7818   0.8933   0.1423   0.9516   0.1880   0.8151   0.2176   9.6605   0.9728   8.8907   1.2240 0.7697392 1.563519 
1 1 1   13   19   54 o   20.334   0.2796   4.1695   0.0980   4.1868   0.1130   4.1168   0.1966   20.441   0.2764   20.226   0.4861 0.2147007 0.5591658 
1 1 1   13   19   55 o   9.0284   0.5938   0.8143   0.0988   0.7847   0.1177   0.8849   0.1817   8.7941   0.6695   9.2627   0.9810 -0.4685316 1.187630 
1 1 1   13   19   56 o   3.4562   0.9918   0.0697   0.1061   0.0858   0.1375   0.0461   0.1670   3.4569   1.3596   3.4555   1.4445 0.1348734E-02 1.983680 
1 1 1   13   19   57 f   3.5000   0.9933   0.0675   0.1023   0.0279   0.1260   0.1437   0.1749   2.9709   1.2490   4.0291   1.5447 -1.058179 1.986528 
1 1 1   13   19   58 o   3.1242   0.9047   0.0319   0.0857  -0.0108   0.1035   0.1254   0.1530   2.4895   1.0904   3.7589   1.4438 -1.269352 1.809331 
1 1 1   13   19   59 o   6.7487   0.8276   0.5026   0.1088   0.5516   0.1543   0.4540   0.1536   7.1613   1.0772   6.3361   1.2567 0.8252587 1.655163 
1 1 1   13   19   60 o   6.2395   0.8487   0.4440   0.1031   0.5251   0.1448   0.3607   0.1468   6.9525   1.0415   5.5266   1.3404 1.425911 1.697462 
1 1 1   13   19   61 o   3.5235   0.9052   0.0853   0.1001  -0.0996   0.1432   0.2615   0.1399   2.4531   1.1505   4.5939   1.3977 -2.140886 1.810315 
1 1 1   13   19   62 o   4.4289   0.9296   0.2473   0.0888   0.2171   0.1261   0.2770   0.1252   4.1538   1.3375   4.7040   1.2915 -0.5502505 1.859297 
1 1 1   13   19   63 o   3.8818   0.9219   0.1872   0.0890   0.2403   0.1156   0.1101   0.1395   4.4025   1.2530   3.3612   1.3526 1.041363 1.843744 
1 1 1   13   19   64 o   3.7813   0.9041   0.1745   0.0824   0.2015   0.1098   0.1395   0.1248   4.0485   1.2398   3.5141   1.3162 0.5343935 1.808219 
1 1 1   13   19   65 o   2.7019   0.8148   0.0309   0.0766   0.0593   0.1193   0.0110   0.0998   2.9307   1.2227   2.4732   1.0773 0.4574819 1.629542 
1 1 1   13   19   66 o   6.7416   0.4588   0.4923   0.0563   0.4409   0.1000   0.5161   0.0682   6.4006   0.7812   7.0827   0.4814 -0.6821489 0.9176214 
1 1 1   13   19   67 o   3.7510   0.6849   0.1624   0.0518   0.1772   0.0747   0.1487   0.0719   3.9183   0.9601   3.5837   0.9769 0.3345964 1.369737 
1 1 1   13   19   68 o   3.9923   0.7348   0.1873   0.0593   0.1783   0.0838   0.1962   0.0840   3.8910   1.0515   4.0935   1.0268 -0.2025404 1.469699 
1 1 1   13   19   69 o   4.3185   0.5692   0.2039   0.0478   0.1657   0.0658   0.2467   0.0697   3.8256   0.8780   4.8115   0.7245 -0.9858453 1.138324 
1 1 1   13   19   70 f   2.4057   0.6869   0.0406   0.0509   0.0303   0.0777   0.0484   0.0674   2.3789   0.9893   2.4325   0.9534 -0.5361915E-01 1.373871 
1 1 1   13   20    0 o  290.299   1.5251  843.435   12.521  843.435   12.521  843.435   12.521  290.299   2.1568  290.299   2.1568 0.000000 0.000000 
1 1 1   13   20    1 o   46.960   1.5468   22.064   1.4504   22.396   2.1181   21.771   1.9903   47.290   2.2395   46.629   2.1342 0.6609421 3.093555 
1 1 1   13   20    2 o   67.749   1.1529   45.933   1.5621   45.760   2.1964   46.110   2.2221   67.621   1.6240   67.878   1.6369 -0.2578735 2.305822 
1 1 1   13   20    3 o  113.369   0.9738  128.596   2.2079  129.880   3.1274  127.320   3.1174  113.934   1.3725  112.805   1.3818 1.128876 1.947557 
1 1 1   13   20    4 o   98.698   1.1474   97.540   2.2628   98.804   3.1440   96.181   3.2592   99.364   1.5821   98.033   1.6623 1.331558 2.294824 
1 1 1   13   20    5 o  198.560   1.2125  394.041   4.7878  389.449   6.4206  399.792   7.1859  197.268   1.6274  199.853   1.7978 -2.585037 2.424962 
1 1 1   13   20    6 o   83.117   1.0350   69.123   1.7203   70.727   2.4440   67.548   2.4220   84.072   1.4535   82.161   1.4740 1.911736 2.070070 
1 1 1   13   20    7 o  134.577   1.0500  181.111   2.8207  179.373   3.8625  183.096   4.1288  133.888   1.4424  135.265   1.5262 -1.377182 2.099979 
1 1 1   13   20    8 o  167.252   1.1858  279.182   3.8603  276.571   4.9115  283.402   6.2439  166.248   1.4772  168.256   1.8555 -2.007675 2.371664 
1 1 1   13   20    9 o   98.925   0.9607   97.918   1.9007   97.732   2.6823   98.105   2.6938   98.831   1.3570   99.019   1.3602 -0.1885223 1.921399 
1 1 1   13   20   10 o  164.970   1.1532  272.255   3.8016  275.355   5.5071  269.432   5.2542  165.864   1.6601  164.076   1.6012 1.788559 2.306457 
1 1 1   13   20   11 f  122.919   1.0157  151.188   2.4960  150.923   3.4815  151.468   3.5804  122.810   1.4174  123.029   1.4551 -0.2193680 2.031346 
1 1 1   13   20   12 o   70.403   1.1106   49.625   1.5623   49.182   2.2529   50.036   2.1685   70.099   1.6070   70.707   1.5334 -0.6081467 2.221195 
1 1 1   13   20   13 o   87.433   0.9395   76.486   1.6428   77.256   2.3397   75.736   2.3072   87.867   1.3314   86.999   1.3260 0.8684540 1.879045 
1 1 1   13   20   14 o  151.871   0.9774  230.816   2.9689  229.985   4.1920  231.651   4.2054  151.597   1.3826  152.145   1.3820 -0.5481110 1.954896 
1 1 1   13   20   15 o   10.777   3.1500   0.1419   1.1467  -0.6905   1.6364   0.9451   1.6075   9.4722   4.2273   12.082   4.6712 -2.609759 6.300070 
1 1 1   13   20   16 o  110.169   0.9363  121.462   2.0628  121.489   2.9328  121.434   2.9020  110.181   1.3309  110.157   1.3172 0.2411652E-01 1.872507 
1 1 1   13   20   17 o   42.003   1.4296   17.682   1.2004   17.307   1.7112   18.045   1.6843   41.563   2.0586   42.444   1.9842 -0.8800659 2.859189 
1 1 1   13   20   18 o   82.555   0.9453   68.110   1.5596   70.905   2.2590   65.564   2.1559   84.171   1.3419   80.939   1.3318 3.231606 1.890635 
1 1 1   13   20   19 o   37.981   1.4470   14.388   1.0965   13.166   1.4971   15.801   1.6104   36.249   2.0650   39.713   2.0276 -3.463516 2.894023 
1 1 1   13   20   20 o   63.796   0.9989   40.776   1.2734   42.046   1.7834   39.454   1.8188   64.812   1.3758   62.780   1.4486 2.032127 1.997782 
1 1 1   13   20   21 o   37.150   1.5172   13.796   1.1059   13.636   1.4273   14.036   1.7492   36.890   1.9345   37.410   2.3378 -0.5196953 3.034450 
1 1 1   13   20   22 o  121.549   1.0326  147.691   2.4792  146.481   3.2533  149.367   3.8288  120.967   1.3447  122.131   1.5675 -1.163513 2.065271 
1 1 1   13   20   23 o   94.197   1.0617   89.175   1.9385   87.518   3.1421   90.193   2.4632   93.471   1.6808   94.922   1.2975 -1.450439 2.123304 
1 1 1   13   20   24 o  116.759   0.9549  136.378   2.2268  138.471   3.2453  134.516   3.0610  117.602   1.3798  115.917   1.3204 1.685402 1.909759 
1 1 1   13   20   25 o   40.327   1.3179   16.269   1.0618   17.205   1.5409   15.422   1.4653   41.430   1.8596   39.224   1.8679 2.206059 2.635737 
1 1 1   13   20   26 o   19.568   2.5060   4.0059   0.9426   2.9024   1.3336   5.1074   1.3324   16.608   4.0465   22.528   2.9572 -5.919720 5.011913 
1 1 1   13   20   27 o   42.010   1.2518   17.690   1.0517   17.938   1.4965   17.449   1.4782   42.300   1.7689   41.720   1.7716 0.5807343 2.503550 
1 1 1   13   20   28 o   60.141   0.9736   36.236   1.1705   34.798   1.6514   37.687   1.6592   58.940   1.4010   61.341   1.3525 -2.401150 1.947255 
1 1 1   13   20   29 o   56.823   0.9060   32.407   1.0273   33.750   1.4260   30.957   1.4814   58.053   1.2281   55.592   1.3324 2.460739 1.812065 
1 1 1   13   20   30 f   44.438   0.9232   19.777   0.8204   19.277   1.1513   20.294   1.1693   43.866   1.3122   45.009   1.2990 -1.143093 1.846451 
1 1 1   13   20   31 o   84.416   0.7177   71.243   1.2108   68.850   1.6725   73.879   1.7551   82.929   1.0084   85.903   1.0216 -2.973991 1.435435 
1 1 1   13   20   32 o   15.657   2.1672   2.5995   0.6589   3.5819   0.9311   1.6141   0.9325   18.857   2.4690   12.457   3.5625 6.400306 4.334445 
1 1 1   13   20   33 o   91.523   0.6992   83.870   1.2798   83.100   1.8022   84.653   1.8177   91.100   0.9891   91.947   0.9884 -0.8473358 1.398365 
1 1 1   13   20   34 o   12.658   2.2727   1.6912   0.5951   1.0865   0.8445   2.2877   0.8388   10.539   3.4645   14.777   2.9424 -4.238273 4.545384 
1 1 1   13   20   35 o   63.999   0.6345   41.008   0.8120   41.266   1.1635   40.763   1.1337   64.195   0.9062   63.803   0.8885 0.3913231 1.269088 
1 1 1   13   20   36 o   16.659   1.6440   2.8116   0.5455   2.5346   0.7749   3.0835   0.7679   15.834   2.4470   17.483   2.1961 -1.648700 3.287937 
1 1 1   13   20   37 o   53.601   0.5990   28.714   0.6396   28.138   0.8629   29.417   0.9527   53.008   0.8140   54.194   0.8790 -1.185635 1.197994 
1 1 1   13   20   38 o   27.638   0.8654   7.6967   0.4751   7.9501   0.6417   7.3893   0.7067   28.150   1.1397   27.126   1.3027 1.024435 1.730853 
1 1 1   13   20   39 o   13.454   1.6796   1.9114   0.4302   2.0940   0.5654   1.6602   0.6632   14.392   1.9642   12.517   2.7251 1.875543 3.359153 
1 1 1   13   20   40 o   29.563   0.7233   8.8240   0.4245   9.3773   0.5786   8.1789   0.6248   30.580   0.9461   28.546   1.0944 2.034142 1.446632 
1 1 1   13   20   41 o   20.684   0.9197   4.2875   0.3776   4.1731   0.5011   4.4379   0.5744   20.373   1.2297   20.996   1.3679 -0.6229820 1.839402 
1 1 1   13   20   42 o   36.318   0.6801   13.266   0.4895   13.082   0.7415   13.409   0.6516   36.083   1.0275   36.553   0.8913 -0.4696922 1.360273 
1 1 1   13   20   43 o   13.570   1.1559   1.8868   0.3082   1.9934   0.4069   1.7435   0.4718   14.044   1.4488   13.096   1.8014 0.9477024 2.311738 
1 1 1   13   20   44 o   26.611   0.5943   7.1932   0.3102   7.5860   0.4075   6.6523   0.4782   27.497   0.7410   25.725   0.9295 1.772095 1.188683 
1 1 1   13   20   45 o   39.949   0.5365   16.201   0.3917   16.468   0.4693   15.588   0.7113   40.532   0.5789   39.366   0.9034 1.166107 1.072997 
1 1 1   13   20   46 o   18.149   0.6937   3.3798   0.2451   3.6272   0.3195   3.0263   0.3819   18.990   0.8413   17.309   1.1032 1.680384 1.387409 
1 1 1   13   20   47 o   31.263   0.4185   9.8076   0.2570   9.8126   0.3333   9.8003   0.4034   31.283   0.5328   31.243   0.6455 0.3930092E-01 0.8370096 
1 1 1   13   20   48 o   9.2910   1.1067   0.9247   0.1906   0.9849   0.2405   0.8228   0.3127   9.8383   1.2221   8.7437   1.8455 1.094613 2.213471 
1 1 1   13   20   49 o   24.604   0.4744   6.0715   0.2324   6.2878   0.3479   5.8973   0.3123   24.992   0.6961   24.215   0.6448 0.7770977 0.9488528 
1 1 1   13   20   50 o   23.260   0.3992   5.5211   0.1806   5.8424   0.2339   5.0468   0.2841   24.126   0.4847   22.394   0.6344 1.732365 0.7983584 
1 1 1   13   20   51 f   12.217   0.6708   1.5407   0.1559   1.5975   0.1948   1.4396   0.2599   12.569   0.7749   11.866   1.0951 0.7030830 1.341554 
1 1 1   13   20   52 o   3.6578   1.1267  -0.0169   0.1509  -0.0275   0.1929  -0.0000   0.2423   3.3996   1.4889   3.9160   1.6915 -0.5163631 2.253440 
1 1 1   13   20   53 o   8.1548   1.0754   0.7143   0.1694   0.9746   0.2519   0.4991   0.2289   9.6410   1.3062   6.6686   1.7088 2.972392 2.150831 
1 1 1   13   20   54 o   11.330   0.5020   1.3465   0.1050   1.4219   0.1282   1.1933   0.1827   11.866   0.5403   10.794   0.8463 1.072197 1.004092 
1 1 1   13   20   55 o   11.835   0.4018   1.4736   0.0800   1.5246   0.0921   1.3167   0.1616   12.312   0.3739   11.357   0.7114 0.9549589 0.8036811 
1 1 1   13   20   56 o   16.035   0.2676   2.7407   0.0734   2.9034   0.0857   2.2923   0.1422   17.013   0.2519   15.058   0.4723 1.955195 0.5352986 
1 1 1   13   20   57 o   10.012   0.3739   1.0760   0.0562   1.1089   0.0623   0.9313   0.1307   10.504   0.2966   9.5210   0.6864 0.9826918 0.7477630 
1 1 1   13   20   58 o   7.4662   0.5923   0.6309   0.0543   0.6460   0.0579   0.5210   0.1563   8.0025   0.3620   6.9300   1.1278 1.072506 1.184505 
1 1 1   13   20   59 o   8.4006   0.3560   0.7775   0.0400   0.8000   0.0432   0.6436   0.1055   8.9225   0.2421   7.8786   0.6696 1.043889 0.7120151 
1 1 1   13   20   60 o   7.3496   0.6511   0.5853   0.0955   0.6422   0.1405   0.5365   0.1301   7.6842   0.9142   7.0150   0.9275 0.6692214 1.302279 
1 1 1   13   20   61 o   4.1914   0.9036   0.2164   0.0907   0.1025   0.1314   0.3205   0.1255   3.2762   1.3150   5.1066   1.2396 -1.830474 1.807161 
1 1 1   13   20   62 o   2.5715   0.8104  -0.0053   0.0844  -0.0144   0.1240   0.0026   0.1151   2.5692   1.1547   2.5737   1.1374 -0.4568815E-02 1.620822 
1 1 1   13   20   63 o   6.3441   0.5601   0.4340   0.0708   0.3914   0.0991   0.4785   0.1013   6.0062   0.8251   6.6820   0.7576 -0.6757269 1.120205 
1 1 1   13   20   64 o   4.5511   0.7398   0.2524   0.0716   0.3644   0.0977   0.1219   0.1054   5.7852   0.8440   3.3171   1.2153 2.468070 1.479621 
1 1 1   13   20   65 o   4.2000   0.7706   0.1956   0.0656   0.1339   0.0834   0.2959   0.1063   3.3933   1.0876   5.0066   1.0920 -1.613356 1.541216 
1 1 1   13   20   66 o   2.2845   0.7114  -0.0168   0.0658  -0.0742   0.0931   0.0406   0.0931   1.9667   0.9233   2.6024   1.0825 -0.6357092 1.422741 
1 1 1   13   20   67 o   2.6036   0.7339   0.0450   0.0602  -0.0036   0.0855   0.0926   0.0846   2.2326   0.9842   2.9746   1.0889 -0.7419755 1.467812 
1 1 1   13   20   68 o   3.6090   0.6997   0.1508   0.0525   0.1781   0.0752   0.1248   0.0734   3.9273   0.9633   3.2907   1.0151 0.6366203 1.399416 
1 1 1   13   20   69 o   3.5732   0.6793   0.1472   0.0495   0.1433   0.0681   0.1515   0.0722   3.5294   0.9451   3.6171   0.9760 -0.8771729E-01 1.358562 
1 1 1   13   21    0 o   73.402   1.1100   53.975   2.3022   53.975   2.3022   53.975   2.3022   73.402   1.5698   73.402   1.5698 0.000000 0.000000 
1 1 1   13   21    1 o  131.150   0.9963  172.156   2.6039  171.701   3.8467  172.542   3.5377  130.986   1.4684  131.314   1.3470 -0.3281097 1.992654 
1 1 1   13   21    2 o  104.677   0.9392  109.644   1.9660  109.912   2.7571  109.367   2.8041  104.808   1.3153  104.546   1.3411 0.2616577 1.878458 
1 1 1   13   21    3 o   34.932   1.7424   12.222   1.2167   12.043   1.6892   12.415   1.7541   34.667   2.4362   35.197   2.4918 -0.5296059 3.484889 
1 1 1   13   21    4 o  151.428   1.0359  229.200   3.1331  224.413   4.3028  234.603   4.5710  149.749   1.4367  153.107   1.4928 -3.357803 2.071797 
1 1 1   13   21    5 o  215.524   1.2038  464.801   5.1874  472.481   7.4469  457.563   7.2300  217.251   1.7139  213.797   1.6908 3.454147 2.407572 
1 1 1   13   21    6 o   50.075   1.3425   24.987   1.3412   23.009   1.8271   27.300   1.9751   47.935   1.9058   52.215   1.8913 -4.279762 2.685006 
1 1 1   13   21    7 o   33.182   1.8913   10.918   1.2472   9.9775   1.6543   12.157   1.8986   31.546   2.6220   34.818   2.7264 -3.271877 3.782621 
1 1 1   13   21    8 o   59.957   1.1142   35.995   1.3352   36.377   1.8621   35.592   1.9156   60.285   1.5444   59.629   1.6063 0.6560287 2.228303 
1 1 1   13   21    9 o   99.328   0.9176   98.689   1.8225  100.712   2.6089   96.760   2.5470  100.321   1.3003   98.334   1.2951 1.987610 1.835210 
1 1 1   13   21   10 o   32.583   1.7109   10.648   1.1140   11.168   1.5756   10.129   1.5751   33.380   2.3602   31.787   2.4776 1.592852 3.421847 
1 1 1   13   21   11 o  119.109   0.9147  141.999   2.1785  139.491   3.0922  144.470   3.0696  118.063   1.3095  120.154   1.2774 -2.090645 1.829360 
1 1 1   13   21   12 o   92.250   0.9000   85.085   1.6596   87.553   2.3936   82.801   2.3031   93.536   1.2795   90.963   1.2659 2.573074 1.799931 
1 1 1   13   21   13 o   40.462   1.3825   16.401   1.1184   16.472   1.5645   16.327   1.5995   40.552   1.9290   40.371   1.9809 0.1803970 2.764965 
1 1 1   13   21   14 f   80.574   0.9022   64.968   1.4538   65.254   2.0642   64.686   2.0480   80.750   1.2781   80.398   1.2736 0.3520889 1.804377 
1 1 1   13   21   15 o   40.456   1.3350   16.399   1.0798   16.662   1.5169   16.129   1.5375   40.786   1.8595   40.126   1.9159 0.6601334 2.669911 
1 1 1   13   21   16 o   63.584   1.1143   40.537   1.3942   40.812   1.8192   40.146   2.1703   63.852   1.4245   63.315   1.7139 0.5371780 2.228589 
1 1 1   13   21   17 o   84.739   0.8614   71.863   1.4599   71.753   2.0605   71.972   2.0688   84.675   1.2167   84.804   1.2198 -0.1289520 1.722852 
1 1 1   13   21   18 o   20.573   2.3884   4.3261   0.9527   3.6344   1.3221   5.0733   1.3740   18.679   3.6697   22.466   3.0580 -3.786814 4.776849 
1 1 1   13   21   19 o   24.309   2.0317   5.9369   0.9872   6.2062   1.4068   5.6756   1.3858   24.854   2.8301   23.765   2.9157 1.089586 4.063327 
1 1 1   13   21   20 o   33.238   1.5879   11.221   1.0420   9.4989   1.5101   12.785   1.4395   30.764   2.4544   35.712   2.0154 -4.948368 3.175834 
1 1 1   13   21   21 o   21.677   2.4701   4.7737   1.0397   4.0228   1.4148   5.6554   1.5330   19.652   3.7344   23.702   3.2340 -4.049627 4.940116 
1 1 1   13   21   22 o   23.185   2.1000   5.4063   0.9735   5.4636   1.3948   5.3518   1.3594   23.303   2.9927   23.066   2.9467 0.2373447 4.199901 
1 1 1   13   21   23 o   60.237   1.1152   35.925   1.3281   39.066   2.0714   33.732   1.7306   62.441   1.6587   58.033   1.4911 4.408321 2.230355 
1 1 1   13   21   24 o   79.121   0.9189   62.598   1.4508   61.483   1.9783   63.896   2.1341   78.363   1.2623   79.880   1.3358 -1.516861 1.837852 
1 1 1   13   21   25 o   57.642   0.9761   33.268   1.1251   34.005   1.6075   32.561   1.5753   58.267   1.3794   57.017   1.3814 1.250519 1.952232 
1 1 1   13   21   26 o   31.317   1.3573   9.8413   0.8490   9.8633   1.1719   9.8171   1.2318   31.356   1.8687   31.277   1.9691 0.7893181E-01 2.714667 
1 1 1   13   21   27 o   71.490   0.7733   51.167   1.1056   50.994   1.5524   51.344   1.5749   71.368   1.0876   71.612   1.0996 -0.2434769 1.546583 
1 1 1   13   21   28 o   76.540   0.7937   58.636   1.2148   57.369   1.6954   59.972   1.7414   75.691   1.1199   77.389   1.1251 -1.698059 1.587493 
1 1 1   13   21   29 o   56.218   0.8297   31.640   0.9326   32.204   1.3393   31.110   1.2993   56.703   1.1810   55.733   1.1657 0.9703369 1.659387 
1 1 1   13   21   30 o   50.388   0.8670   25.449   0.8731   24.457   1.2364   26.435   1.2333   49.406   1.2512   51.370   1.2004 -1.963665 1.733912 
1 1 1   13   21   31 o   11.045   2.4946   0.9434   0.7179   2.1450   1.0442  -0.1333   0.9885   14.246   3.6489   7.8441   3.4028 6.401769 4.989300 
1 1 1   13   21   32 o   64.678   0.7567   41.872   0.9776   42.577   1.4223   41.241   1.3460   65.191   1.0909   64.164   1.0489 1.026352 1.513310 
1 1 1   13   21   33 o   29.875   1.1400   8.9488   0.6782   8.8048   0.9146   9.1248   1.0110   29.613   1.5443   30.136   1.6773 -0.5225430 2.279968 
1 1 1   13   21   34 o   46.004   0.7666   21.202   0.7052   21.509   1.0101   20.910   0.9849   46.328   1.0902   45.680   1.0781 0.6480675 1.533249 
1 1 1   13   21   35 o   35.431   0.8521   12.589   0.6037   12.330   0.8479   12.856   0.8598   35.060   1.2092   35.801   1.2008 -0.7405472 1.704104 
1 1 1   13   21   36 o   19.392   1.4388   3.8261   0.5515   3.5931   0.8310   4.0096   0.7373   18.843   2.2050   19.940   1.8488 -1.097168 2.877566 
1 1 1   13   21   37 o   27.725   0.9311   7.7299   0.5158   7.5546   0.7406   7.8950   0.7188   27.416   1.3507   28.034   1.2820 -0.6178799 1.862261 
1 1 1   13   21   38 o   20.208   1.1410   4.1093   0.4601   4.5181   0.6643   3.7325   0.6378   21.177   1.5684   19.239   1.6575 1.937326 2.281903 
1 1 1   13   21   39 o   39.770   0.5909   15.793   0.4680   15.225   0.6290   16.497   0.7004   38.976   0.8069   40.564   0.8633 -1.588432 1.181715 
1 1 1   13   21   40 f   20.337   0.9393   4.1725   0.3740   4.1945   0.4828   4.1396   0.5915   20.420   1.1822   20.255   1.4601 0.1652164 1.878688 
1 1 1   13   21   41 o   47.123   0.5122   22.255   0.4816   22.152   0.6578   22.375   0.7070   47.009   0.6996   47.236   0.7484 -0.2274895 1.024486 
1 1 1   13   21   42 o   8.7174   1.6906   0.8334   0.3095   1.0033   0.3995   0.5781   0.4896   9.7126   2.1152   7.7221   2.6379 1.990491 3.381235 
1 1 1   13   21   43 o   26.776   0.5693   7.1712   0.3017   7.0032   0.3970   7.4008   0.4642   26.413   0.7515   27.138   0.8553 -0.7242184 1.138524 
1 1 1   13   21   44 o   15.974   0.9068   2.5649   0.2766   2.5198   0.3423   2.6499   0.4697   15.802   1.0831   16.146   1.4546 -0.3441944 1.813515 
1 1 1   13   21   45 o   22.145   0.5683   5.0086   0.2449   5.3078   0.3176   4.5699   0.3846   22.990   0.6907   21.300   0.9027 1.689671 1.136669 
1 1 1   13   21   46 o   6.6519   1.4379   0.4411   0.2075   0.3362   0.2663   0.6035   0.3313   5.8193   1.9454   7.4844   2.1178 -1.665007 2.875718 
1 1 1   13   21   47 o   5.0525   1.2748   0.1686   0.1940   0.4251   0.2507  -0.2141   0.3062   6.3181   1.8602   3.7868   1.7435 2.531332 2.549533 
1 1 1   13   21   48 o   6.7664   1.3095   0.4965   0.1807   0.5033   0.2352   0.4866   0.2821   6.8184   1.7232   6.7144   1.9721 0.1040387 2.618922 
1 1 1   13   21   49 o   24.598   0.3661   6.1482   0.1772   6.5393   0.2351   5.6342   0.2695   25.526   0.4605   23.671   0.5693 1.854811 0.7322900 
1 1 1   13   21   50 o   10.030   0.7481   1.0069   0.1477   0.9154   0.1896   1.1482   0.2356   9.4739   1.0005   10.586   1.1126 -1.112354 1.496291 
1 1 1   13   21   51 o   4.0074   1.0845   0.0746   0.1404   0.2486   0.1832  -0.1726   0.2184   4.8980   1.6136   3.1168   1.4493 1.781105 2.168974 
1 1 1   13   21   52 o   11.129   0.5825   1.2700   0.1258   1.2890   0.1605   1.2395   0.2027   11.267   0.7121   10.992   0.9221 0.2748661 1.164994 
1 1 1   13   21   53 o   8.7940   0.7259   0.8061   0.1243   0.8197   0.1597   0.7854   0.1981   8.9265   0.8945   8.6614   1.1434 0.2650156 1.451780 
1 1 1   13   21   54 o   5.4471   1.1119   0.3459   0.1242   0.3713   0.1482   0.2857   0.2280   5.7786   1.3119   5.1156   1.7956 0.6630135 2.223773 
1 1 1   13   21   55 o   15.326   0.4693   2.3984   0.1433   2.4464   0.2132   2.3589   0.1935   15.452   0.6897   15.201   0.6366 0.2516375 0.9385888 
1 1 1   13   21   56 o   11.618   0.3471   1.3519   0.0607   1.3429   0.0666   1.3960   0.1475   11.559   0.2882   11.676   0.6315 -0.1168470 0.6941959 
1 1 1   13   21   57 f   5.2860   0.8290   0.3222   0.0861   0.3691   0.1119   0.2543   0.1347   5.8943   0.9493   4.6776   1.3594 1.216715 1.658030 
1 1 1   13   21   58 o   4.4237   0.8287   0.2358   0.0782   0.3027   0.1026   0.1435   0.1207   5.2007   1.0233   3.6468   1.3037 1.553840 1.657326 
1 1 1   13   21   59 o   3.6471   0.9747   0.1369   0.0954   0.1973   0.1547   0.0999   0.1212   4.0451   1.4730   3.2490   1.2769 0.7961440 1.949406 
1 1 1   13   21   60 o   4.5715   1.0202   0.2680   0.1025   0.3077   0.1626   0.2419   0.1320   4.7882   1.5168   4.3548   1.3647 0.4334550 2.040339 
1 1 1   13   21   61 o   2.5773   0.8206  -0.0270   0.0895   0.0330   0.1326  -0.0772   0.1214   2.8756   1.2469   2.2790   1.0671 0.5966234 1.641189 
1 1 1   13   21   62 o   2.1807   0.7200  -0.0711   0.0778  -0.0798   0.1108  -0.0628   0.1091   2.1552   1.0110   2.2063   1.0254 -0.5100870E-01 1.439959 
1 1 1   13   21   63 o   2.4929   0.7512   0.0046   0.0702  -0.0719   0.1004   0.0778   0.0982   2.0663   0.9680   2.9196   1.1489 -0.8533936 1.502337 
1 1 1   13   21   64 o   6.5903   0.4793   0.4775   0.0595   0.5308   0.0756   0.3912   0.0963   7.1621   0.5280   6.0186   0.8002 1.143471 0.9586887 
1 1 1   13   21   65 f   3.5213   0.7743   0.1474   0.0630   0.1879   0.0837   0.0942   0.0958   4.0007   1.0371   3.0418   1.1499 0.9589095 1.548549 
1 1 1   13   21   66 o   2.6362   0.7714   0.0388   0.0672   0.0772   0.0980   0.0048   0.0923   2.9134   1.1473   2.3590   1.0315 0.5544136 1.542777 
1 1 1   13   21   67 o   2.0923   0.6722  -0.0315   0.0616  -0.0441   0.0897  -0.0204   0.0847   2.0617   0.9469   2.1229   0.9543 -0.6122661E-01 1.344370 
1 1 1   13   21   68 o   2.1328   0.6607  -0.0056   0.0549  -0.0346   0.0794   0.0210   0.0760   1.9764   0.9011   2.2892   0.9666 -0.3127939 1.321496 
1 1 1   13   22    0 o  130.678   0.9940  170.900   3.6732  170.900   3.6732  170.900   3.6732  130.678   1.4058  130.678   1.4058 0.000000 0.000000 
1 1 1   13   22    1 f   54.561   1.1264   29.798   1.2291   29.491   1.7262   30.114   1.7505   54.276   1.5902   54.846   1.5958 -0.5701065 2.252867 
1 1 1   13   22    2 o  106.191   0.8911  112.844   1.8926  112.938   2.6725  112.749   2.6806  106.236   1.2578  106.146   1.2627 0.8922577E-01 1.782281 
1 1 1   13   22    3 o   96.079   0.9448   92.256   1.8090   93.849   2.6849   90.932   2.4480   96.835   1.3864   95.324   1.2840 1.511101 1.889627 
1 1 1   13   22    4 o  166.264   1.0608  276.877   3.5152  278.750   4.7861  274.682   5.1797  166.883   1.4340  165.646   1.5635 1.236374 2.121516 
1 1 1   13   22    5 f   36.530   1.5304   13.371   1.1172   14.110   1.5919   12.655   1.5683   37.526   2.1211   35.535   2.2066 1.990170 3.060763 
1 1 1   13   22    6 o   36.399   1.5668   13.351   1.1343   14.351   1.5656   12.247   1.6456   37.846   2.0683   34.952   2.3541 2.894100 3.133641 
1 1 1   13   22    7 o   67.656   0.9939   45.821   1.3445   46.911   1.9015   44.730   1.9014   68.462   1.3887   66.850   1.4221 1.611580 1.987703 
1 1 1   13   22    8 o  148.225   0.9483  219.864   2.8111  218.059   3.9442  221.727   4.0077  147.607   1.3360  148.843   1.3463 -1.235367 1.896699 
1 1 1   13   22    9 o   22.805   2.2712   5.2427   1.0320   5.7130   1.4506   4.7608   1.4685   23.850   3.0411   21.761   3.3742 2.089062 4.542409 
1 1 1   13   22   10 o   52.408   1.1775   27.314   1.2288   29.500   1.8465   25.576   1.6464   54.276   1.7010   50.540   1.6288 3.736019 2.355082 
1 1 1   13   22   11 o   79.471   0.8964   63.195   1.4245   64.620   2.0289   61.810   2.0005   80.355   1.2624   78.587   1.2728 1.767250 1.792700 
1 1 1   13   22   12 o   17.128   2.8808   3.0752   0.9737   2.8295   1.3631   3.3313   1.3914   16.429   4.1459   17.827   4.0011 -1.398630 5.761692 
1 1 1   13   22   13 o   48.895   1.1219   23.928   1.0962   22.605   1.5326   25.313   1.5685   47.511   1.6129   50.279   1.5598 -2.767464 2.243723 
1 1 1   13   22   14 o  116.132   0.8785  135.047   2.0378  133.641   2.9478  136.333   2.8203  115.550   1.2755  116.714   1.2082 -1.163643 1.756930 
1 1 1   13   22   15 o   96.926   0.9889   94.452   1.8872   91.719   2.9168   96.420   2.4750   95.705   1.5239   98.148   1.2609 -2.443062 1.977872 
1 1 1   13   22   16 o   80.088   0.9177   64.166   1.4683   65.047   2.1321   63.371   2.0251   80.609   1.3225   79.567   1.2726 1.042152 1.835322 
1 1 1   13   22   17 o  185.139   1.1331  343.337   4.1952  342.230   5.9634  344.422   5.9028  184.841   1.6131  185.436   1.5916 -0.5951538 2.266141 
1 1 1   13   22   18 o   30.411   1.6120   9.2362   0.9781   8.5894   1.3300   9.9979   1.4433   29.257   2.2730   31.564   2.2863 -2.307165 3.223926 
1 1 1   13   22   19 o   46.605   1.1618   21.769   1.0820   21.970   1.5043   21.555   1.5575   46.829   1.6062   46.381   1.6790 0.4478836 2.323528 
1 1 1   13   22   20 o   77.532   0.8822   60.129   1.3658   59.273   1.8743   61.098   1.9945   76.947   1.2179   78.118   1.2766 -1.170990 1.764360 
1 1 1   13   22   21 o   78.121   0.9378   61.383   1.4534   63.484   1.9552   58.790   2.1728   79.629   1.2277   76.614   1.4180 3.015541 1.875639 
1 1 1   13   22   22 o   26.659   1.5715   7.1363   0.8377   6.9341   1.1789   7.3425   1.1905   26.277   2.2433   27.042   2.2013 -0.7647552 3.142936 
1 1 1   13   22   23 o   67.099   0.8153   45.081   1.0939   45.989   1.5475   44.174   1.5466   67.775   1.1417   66.423   1.1642 1.352074 1.630563 
1 1 1   13   22   24 o   78.103   0.9187   61.328   1.4218   59.339   2.1434   62.890   1.8999   76.959   1.3926   79.248   1.1987 -2.288467 1.837424 
1 1 1   13   22   25 o   81.392   0.8106   66.357   1.3191   65.390   1.8804   67.293   1.8509   80.806   1.1635   81.977   1.1289 -1.170952 1.621213 
1 1 1   13   22   26 o   78.422   0.8099   61.550   1.2699   63.465   1.8227   59.744   1.7701   79.606   1.1448   77.237   1.1459 2.369194 1.619800 
1 1 1   13   22   27 o   36.889   1.1157   13.758   0.8160   12.527   1.1999   14.817   1.1130   35.332   1.6981   38.445   1.4475 -3.112511 2.231314 
1 1 1   13   22   28 o   79.243   0.7484   62.887   1.1859   61.744   1.6754   64.035   1.6788   78.520   1.0669   79.965   1.0497 -1.445473 1.496709 
1 1 1   13   22   29 o   28.033   1.2967   7.9061   0.7255   8.5130   1.0275   7.3030   1.0244   29.112   1.7648   26.954   1.9003 2.157667 2.593410 
1 1 1   13   22   30 o  103.936   0.7589  108.230   1.5774  107.916   2.2392  108.539   2.2224  103.786   1.0788  104.087   1.0676 -0.3008881 1.517709 
1 1 1   13   22   31 o   66.838   0.8202   44.865   1.0704   45.192   1.3750   44.361   1.7052   67.165   1.0236   66.510   1.2819 0.6545868 1.640467 
1 1 1   13   22   32 o   11.351   2.3813   1.3339   0.5808   1.2037   0.8180   1.4663   0.8248   10.877   3.3947   11.824   3.3405 -0.9466734 4.762653 
1 1 1   13   22   33 o   64.391   0.6929   41.534   0.8921   40.349   1.2503   42.763   1.2732   63.455   0.9852   65.327   0.9744 -1.872410 1.385712 
1 1 1   13   22   34 o   38.648   0.8563   14.991   0.6618   14.892   0.9383   15.089   0.9337   38.520   1.2179   38.775   1.2040 -0.2556381 1.712592 
1 1 1   13   22   35 o   31.932   0.9319   10.265   0.5929   11.370   0.8425   9.1812   0.8344   33.645   1.2521   30.220   1.3806 3.425177 1.863774 
1 1 1   13   22   36 o   37.982   0.7687   14.474   0.5838   14.708   0.8355   14.250   0.8162   38.282   1.0912   37.681   1.0830 0.6006279 1.537431 
1 1 1   13   22   37 o   33.502   0.8987   11.172   0.5955   12.024   0.9258   10.570   0.7778   34.571   1.3390   32.432   1.1990 2.138763 1.797394 
1 1 1   13   22   38 o   53.506   0.5570   28.706   0.5960   28.332   0.8452   29.075   0.8405   53.159   0.7949   53.854   0.7804 -0.6949730 1.113967 
1 1 1   13   22   39 o   18.070   1.0790   3.3021   0.3899   3.3143   0.5485   3.2897   0.5544   18.105   1.5148   18.035   1.5370 0.7013321E-01 2.158042 
1 1 1   13   22   40 o   11.604   1.6654   1.4237   0.3794   1.1239   0.5353   1.7262   0.5377   10.220   2.6096   12.988   2.0700 -2.768130 3.330895 
1 1 1   13   22   41 o   13.671   1.1560   1.8947   0.3153   1.8185   0.4279   1.9853   0.4663   13.376   1.5994   13.965   1.6695 -0.5895624 2.311961 
1 1 1   13   22   42 o   16.221   0.9051   2.7373   0.2849   3.1021   0.3779   2.2567   0.4337   17.537   1.0773   14.904   1.4548 2.632286 1.810268 
1 1 1   13   22   43 o   21.883   0.6802   4.8729   0.2948   5.3597   0.4043   4.3204   0.4307   23.076   0.8760   20.690   1.0408 2.385416 1.360378 
1 1 1   13   22   44 o   19.224   0.6722   3.7657   0.2505   3.8911   0.3205   3.5687   0.4017   19.662   0.8150   18.786   1.0691 0.8757477 1.344324 
1 1 1   13   22   45 o   9.1973   1.2399   0.9826   0.2136   1.2961   0.2793   0.5414   0.3314   11.282   1.2379   7.1125   2.1488 4.169495 2.479862 
1 1 1   13   22   46 o   6.6297   1.4708   0.4588   0.2065   0.4557   0.2479   0.4656   0.3734   6.5047   1.8293   6.7547   2.3036 -0.2500367 2.941589 
1 1 1   13   22   47 o   14.035   0.6663   2.0309   0.1788   2.1219   0.2252   1.8760   0.2939   14.498   0.7767   13.572   1.0828 0.9258070 1.332613 
1 1 1   13   22   48 o   7.1825   1.1782   0.5524   0.1636   0.5088   0.2107   0.6186   0.2596   6.8510   1.5705   7.5141   1.7568 -0.6630707 2.356484 
1 1 1   13   22   49 o   18.174   0.4225   3.3725   0.1481   3.5097   0.1885   3.1510   0.2395   18.684   0.5045   17.665   0.6778 1.018824 0.8449885 
1 1 1   13   22   50 o   11.983   0.5938   1.5090   0.1362   1.6595   0.1751   1.2784   0.2168   12.801   0.6841   11.165   0.9708 1.636203 1.187617 
1 1 1   13   22   51 f   6.3879   1.0820   0.4562   0.1335   0.4647   0.1690   0.4423   0.2178   6.5236   1.3413   6.2522   1.6981 0.2714872 2.163959 
1 1 1   13   22   52 o   5.0450   1.1459   0.2696   0.1274   0.2313   0.1601   0.3357   0.2105   4.6334   1.5083   5.4567   1.7254 -0.8232346 2.291733 
1 1 1   13   22   53 o   7.8223   0.8043   0.6867   0.1138   0.7691   0.1439   0.5491   0.1861   8.6315   0.8337   7.0131   1.3756 1.618438 1.608554 
1 1 1   13   22   54 o   5.1189   0.9976   0.3050   0.1048   0.3299   0.1328   0.2639   0.1705   5.4235   1.2489   4.8143   1.5560 0.6092272 1.995263 
1 1 1   13   22   55 o   13.054   0.4721   1.7648   0.1207   1.6810   0.1884   1.8230   0.1571   12.750   0.7388   13.358   0.5882 -0.6085539 0.9442973 
1 1 1   13   22   56 o   6.7204   0.8779   0.6034   0.0985   0.7183   0.1167   0.3196   0.1834   8.3267   0.7007   5.1140   1.6099 3.212658 1.755791 
1 1 1   13   22   57 o   4.8649   1.0101   0.2974   0.1070   0.2327   0.1676   0.3419   0.1389   4.3831   1.5393   5.3467   1.3083 -0.9636450 2.020137 
1 1 1   13   22   58 o   9.7437   0.2920   1.0256   0.0466   1.0752   0.0533   0.8654   0.0959   10.329   0.2582   9.1582   0.5238 1.171036 0.5840098 
1 1 1   13   22   59 o   3.6849   0.8575   0.1624   0.0846   0.0172   0.1389   0.2480   0.1066   2.8448   1.2543   4.5250   1.1695 -1.680191 1.714916 
1 1 1   13   22   60 f   4.5310   0.8120   0.2190   0.0707   0.3526   0.1271   0.1592   0.0850   5.3903   1.2092   3.6717   1.0841 1.718602 1.624061 
1 1 1   13   22   61 o   3.5221   0.7848   0.1371   0.0556   0.1622   0.1140   0.1293   0.0636   3.6808   1.2720   3.3634   0.9196 0.3174462 1.569587 
1 1 1   13   22   62 o   4.6029   0.7217   0.2461   0.0648   0.2705   0.0931   0.2233   0.0901   4.8445   0.9953   4.3614   1.0452 0.4831138 1.443307 
1 1 1   13   22   63 o   4.5060   0.6462   0.2330   0.0569   0.1718   0.0824   0.2887   0.0787   3.8216   1.0471   5.1904   0.7577 -1.368829 1.292486 
1 1 1   13   22   64 o   2.9165   0.7373   0.0822   0.0569   0.0357   0.0778   0.1355   0.0833   2.4228   0.9971   3.4102   1.0863 -0.9873991 1.474561 
1 1 1   13   22   65 o   5.0953   0.4899   0.2696   0.0490   0.2472   0.0627   0.3049   0.0786   4.8466   0.6472   5.3440   0.7357 -0.4973536 0.9798564 
1 1 1   13   22   66 o   2.6529   0.7094   0.0656   0.0518   0.0794   0.0737   0.0521   0.0729   2.7892   1.0165   2.5165   0.9899 0.2727098 1.418880 
1 1 1   13   22   67 o   2.8739   0.6842   0.0903   0.0467   0.0978   0.0656   0.0825   0.0664   2.9627   0.9654   2.7850   0.9697 0.1777225 1.368364 
1 1 1   13   23    0 o   80.802   1.0339   65.391   2.3611   65.391   2.3611   65.391   2.3611   80.802   1.4621   80.802   1.4621 0.000000 0.000000 
1 1 1   13   23    1 o  134.226   0.9004  180.244   2.4166  183.754   3.4657  176.922   3.3715  135.497   1.2789  132.956   1.2679 2.541580 1.800860 
1 1 1   13   23    2 o  112.499   0.8987  126.716   2.0154  126.099   2.9704  127.243   2.7435  112.241   1.3232  112.758   1.2165 -0.5161896 1.797472 
1 1 1   13   23    3 o   61.600   1.0375   38.079   1.2735   39.179   1.7426   36.819   1.8656   62.561   1.3928   60.640   1.5383 1.920380 2.075098 
1 1 1   13   23    4 o  139.304   0.9104  194.225   2.5363  193.773   3.5652  194.687   3.6089  139.141   1.2812  139.467   1.2938 -0.3265228 1.820794 
1 1 1   13   23    5 o   29.867   1.7064   8.9691   1.0168   9.5814   1.4273   8.3381   1.4488   30.909   2.3089   28.826   2.5131 2.082911 3.412713 
1 1 1   13   23    6 o   68.644   0.9605   47.239   1.3152   48.256   1.8068   46.094   1.9180   69.433   1.3011   67.855   1.4133 1.578522 1.921066 
1 1 1   13   23    7 o   35.837   1.4360   12.894   1.0256   14.234   1.4576   11.580   1.4434   37.687   1.9338   33.986   2.1235 3.701244 2.872066 
1 1 1   13   23    8 o   77.805   0.8945   60.502   1.3899   62.174   2.0320   59.032   1.9052   78.813   1.2892   76.798   1.2404 2.014755 1.789018 
1 1 1   13   23    9 o   72.210   0.9226   52.196   1.3323   52.133   1.8908   52.257   1.8777   72.166   1.3100   72.253   1.2994 -0.8647156E-01 1.845163 
1 1 1   13   23   10 o   35.938   1.4655   12.982   1.0506   12.132   1.5039   13.792   1.4683   34.782   2.1619   37.094   1.9792 -2.312241 2.931045 
1 1 1   13   23   11 o  103.422   0.9368  107.091   1.9363  106.713   2.7891  107.443   2.6903  103.243   1.3508  103.600   1.2984 -0.3571014 1.873607 
1 1 1   13   23   12 o   57.927   1.0699   33.595   1.2371   33.754   1.8089   33.454   1.6955   58.053   1.5580   57.800   1.4667 0.2534752 2.139784 
1 1 1   13   23   13 o   35.317   1.5154   12.502   1.0692   13.325   1.5335   11.722   1.4916   36.450   2.1036   34.184   2.1818 2.266144 3.030704 
1 1 1   13   23   14 o   76.269   1.0396   58.244   1.5854   57.761   2.2134   58.752   2.2721   75.945   1.4572   76.592   1.4832 -0.6465607 2.079282 
1 1 1   13   23   15 f  120.624   0.9615  145.640   2.3189  143.448   3.2341  147.958   3.3266  119.691   1.3510  121.557   1.3683 -1.865097 1.922909 
1 1 1   13   23   16 o  146.218   1.0322  214.129   3.0184  213.112   4.2425  215.171   4.2953  145.868   1.4542  146.569   1.4653 -0.7012177 2.064440 
1 1 1   13   23   17 f  103.754   0.9262  107.790   1.9217  107.505   2.6946  108.086   2.7413  103.615   1.3003  103.893   1.3193 -0.2776413 1.852373 
1 1 1   13   23   18 o   67.551   0.8952   45.687   1.2090   44.100   1.6993   47.313   1.7205   66.363   1.2803   68.740   1.2515 -2.377060 1.790364 
1 1 1   13   23   19 o   57.698   0.9073   33.352   1.0466   34.094   1.4721   32.594   1.4882   58.349   1.2614   57.048   1.3044 1.300900 1.814540 
1 1 1   13   23   20 o   10.028   2.7467   0.6546   0.7864   0.6245   1.0954   0.6867   1.1298   9.9018   3.8503   10.154   3.9181 -0.2523689 5.493344 
1 1 1   13   23   21 o   21.249   1.9458   4.5095   0.8195   4.2693   1.0776   4.8390   1.2622   20.592   2.6166   21.907   2.8808 -1.315037 3.891695 
1 1 1   13   23   22 o   67.352   0.8152   45.391   1.0972   46.271   1.5902   44.592   1.5159   67.973   1.1697   66.731   1.1358 1.242020 1.630454 
1 1 1   13   23   23 o   27.781   1.3862   7.7424   0.7696   7.3516   1.0699   8.1615   1.1080   27.054   1.9773   28.508   1.9433 -1.453524 2.772355 
1 1 1   13   23   24 o   64.106   0.8038   41.175   1.0300   39.856   1.4600   42.482   1.4534   63.081   1.1572   65.131   1.1158 -2.049259 1.607528 
1 1 1   13   23   25 o   49.941   0.8908   24.979   0.8894   24.610   1.2360   25.376   1.2808   49.560   1.2470   50.323   1.2726 -0.7636566 1.781691 
1 1 1   13   23   26 o   32.150   1.1925   10.350   0.7658   9.8313   1.0502   10.938   1.1189   31.293   1.6780   33.007   1.6950 -1.713558 2.385096 
1 1 1   13   23   27 o   45.641   0.8957   20.884   0.8174   20.897   1.1427   20.870   1.1698   45.657   1.2513   45.626   1.2820 0.3166580E-01 1.791441 
1 1 1   13   23   28 o   82.394   0.7684   68.016   1.2644   68.129   1.8397   67.915   1.7407   82.454   1.1156   82.334   1.0571 0.1203918 1.536850 
1 1 1   13   23   29 o   72.995   0.8742   53.295   1.2427   54.007   2.0060   52.852   1.5830   73.367   1.3671   72.622   1.0899 0.7449493 1.748346 
1 1 1   13   23   30 o   65.859   0.7424   43.408   0.9745   44.175   1.4440   42.766   1.3206   66.387   1.0876   65.330   1.0107 1.056786 1.484704 
1 1 1   13   23   31 o   38.723   0.9767   15.067   0.7555   14.190   1.0652   15.954   1.0717   37.585   1.4171   39.861   1.3443 -2.276470 1.953313 
1 1 1   13   23   32 o   61.942   0.6768   38.459   0.8385   38.475   1.1830   38.443   1.1887   61.955   0.9547   61.929   0.9597 0.2588654E-01 1.353694 
1 1 1   13   23   33 o   78.381   0.6511   61.568   1.0204   62.449   1.4600   60.726   1.4268   78.928   0.9249   77.834   0.9166 1.094383 1.302122 
1 1 1   13   23   34 o   28.647   0.9484   8.2514   0.5430   8.2355   0.7534   8.2686   0.7833   28.621   1.3161   28.673   1.3658 -0.5159569E-01 1.896723 
1 1 1   13   23   35 o   26.549   0.9031   7.0650   0.4787   7.6227   0.6993   6.5731   0.6568   27.533   1.2699   25.566   1.2845 1.967352 1.806265 
1 1 1   13   23   36 o   14.736   1.4652   2.2244   0.4289   1.9963   0.6194   2.4344   0.5944   13.987   2.2143   15.484   1.9195 -1.497196 2.930472 
1 1 1   13   23   37 o   23.768   1.0313   5.6734   0.4870   5.9899   0.7398   5.4314   0.6470   24.339   1.5198   23.197   1.3946 1.142290 2.062698 
1 1 1   13   23   38 o   31.465   0.7175   9.9621   0.4512   10.216   0.6322   9.6990   0.6442   31.877   0.9916   31.053   1.0373 0.8239975 1.435009 
1 1 1   13   23   39 o   13.153   1.4308   1.7715   0.3760   1.6617   0.5206   1.8912   0.5435   12.724   2.0456   13.582   2.0010 -0.8579416 2.861519 
1 1 1   13   23   40 o   36.219   0.6759   13.160   0.4754   13.399   0.7737   13.015   0.6025   36.454   1.0613   35.984   0.8372 0.4694023 1.351747 
1 1 1   13   23   41 f   15.564   1.0370   2.4558   0.3221   2.2943   0.4395   2.6432   0.4735   15.014   1.4637   16.114   1.4693 -1.099912 2.073984 
1 1 1   13   23   42 o   15.996   0.8404   2.5818   0.2675   2.4882   0.3581   2.7000   0.4024   15.678   1.1421   16.315   1.2331 -0.6373758 1.680731 
1 1 1   13   23   43 o   10.754   1.3350   1.1381   0.2562   1.0259   0.3006   1.4361   0.4898   10.002   1.5028   11.506   2.2069 -1.504391 2.669975 
1 1 1   13   23   44 o   5.3303   1.4390   0.2166   0.2109   0.1785   0.2748   0.2710   0.3289   4.9776   1.9299   5.6831   2.1351 -0.7055149 2.878059 
1 1 1   13   23   45 f   17.889   0.6426   3.2993   0.2176   3.4383   0.2709   3.0462   0.3654   18.469   0.7334   17.310   1.0555 1.158669 1.285257 
1 1 1   13   23   46 o   15.317   0.6053   2.4371   0.1795   2.6858   0.2343   2.0841   0.2791   16.315   0.7180   14.318   0.9748 1.997030 1.210669 
1 1 1   13   23   47 o   13.875   0.5874   1.9914   0.1561   2.1072   0.1980   1.8012   0.2538   14.448   0.6853   13.301   0.9542 1.147942 1.174823 
1 1 1   13   23   48 o   8.9783   0.9293   0.8686   0.1565   0.9376   0.2020   0.7652   0.2474   9.5552   1.0573   8.4015   1.5287 1.153675 1.858684 
1 1 1   13   23   49 o   13.991   0.5167   2.0176   0.1399   2.1156   0.1794   1.8655   0.2235   14.462   0.6203   13.520   0.8264 0.9416180 1.033309 
1 1 1   13   23   50 o   18.478   0.3564   3.5069   0.1247   3.6518   0.1552   3.2428   0.2094   19.054   0.4073   17.901   0.5850 1.153711 0.7127874 
1 1 1   13   23   51 o   3.0955   0.9739  -0.0468   0.1239   0.0228   0.1632  -0.1413   0.1903   3.2947   1.4048   2.8963   1.3491 0.3984058 1.947725 
1 1 1   13   23   52 o   3.3318   1.0008   0.0343   0.1156   0.0534   0.1509   0.0072   0.1797   3.3310   1.3815   3.3326   1.4484 -0.1555443E-02 2.001606 
1 1 1   13   23   53 o   4.1731   1.0094   0.1598   0.1063   0.0606   0.1384   0.3024   0.1659   3.2489   1.3323   5.0973   1.5167 -1.848397 2.018739 
1 1 1   13   23   54 o   6.7015   0.7099   0.4662   0.0937   0.4082   0.1203   0.5556   0.1494   6.1999   0.9699   7.2031   1.0368 -1.003189 1.419744 
1 1 1   13   23   55 o   18.824   0.1928   3.6090   0.0705   3.7732   0.0909   3.3611   0.1118   19.382   0.2346   18.266   0.3059 1.116774 0.3855452 
1 1 1   13   23   56 o   5.7611   0.6861   0.3737   0.0746   0.4006   0.0968   0.3345   0.1169   6.1426   0.7879   5.3796   1.1233 0.7630315 1.372130 
1 1 1   13   23   57 o   2.7891   0.8237   0.0486   0.0758   0.0405   0.0993   0.0597   0.1172   2.6572   1.1127   2.9210   1.2150 -0.2638063 1.647465 
1 1 1   13   23   58 o   6.9412   0.5660   0.5498   0.0732   0.3814   0.1122   0.6744   0.0965   5.8492   0.9594   8.0333   0.6007 -2.184171 1.131956 
1 1 1   13   23   59 o   6.0455   0.6424   0.4295   0.0694   0.3282   0.1136   0.4899   0.0876   5.2650   1.1130   6.8259   0.6420 -1.560947 1.284855 
1 1 1   13   23   60 o   6.1102   0.4799   0.3791   0.0574   0.4827   0.0933   0.3158   0.0729   6.7498   0.6910   5.4705   0.6660 1.279384 0.9597322 
1 1 1   13   23   61 o   3.2430   0.7646   0.1104   0.0566   0.1626   0.0953   0.0819   0.0704   3.6889   1.1603   2.7972   0.9959 0.8916857 1.529133 
1 1 1   13   23   62 o   3.8356   0.6449   0.1493   0.0457   0.2275   0.0852   0.1177   0.0541   4.4381   0.9854   3.2332   0.8321 1.204913 1.289761 
1 1 1   13   23   63 o   3.9702   0.6568   0.1815   0.0513   0.1631   0.0749   0.1978   0.0704   3.7483   0.9856   4.1921   0.8684 -0.4438627 1.313570 
1 1 1   13   23   64 o   3.4475   0.6421   0.1427   0.0504   0.2094   0.0660   0.0493   0.0781   4.3573   0.7857   2.5378   1.0158 1.819466 1.284212 
1 1 1   13   23   65 o   2.4380   0.6741   0.0489   0.0473   0.0495   0.0621   0.0481   0.0730   2.3944   0.9197   2.4815   0.9859 -0.8713627E-01 1.348261 
1 1 1   13   23   66 o   3.0036   0.6739   0.1012   0.0458   0.1145   0.0637   0.0871   0.0658   3.1709   0.9391   2.8363   0.9667 0.3346853 1.347736 
1 1 1   13   24    0 o   37.761   1.4189   14.398   1.5064   14.398   1.5064   14.398   1.5064   37.761   2.0066   37.761   2.0066 0.000000 0.000000 
1 1 1   13   24    1 o   59.418   1.1592   35.374   1.3770   35.097   1.9705   35.638   1.9251   59.189   1.6646   59.647   1.6137 -0.4578629 2.318382 
1 1 1   13   24    2 o   72.943   0.9495   53.263   1.3851   54.364   1.9702   52.188   1.9477   73.689   1.3368   72.198   1.3488 1.490334 1.899078 
1 1 1   13   24    3 o   54.921   1.0858   30.190   1.1922   29.464   1.6595   30.965   1.7140   54.239   1.5298   55.602   1.5413 -1.363525 2.171607 
1 1 1   13   24    4 o  136.393   0.9648  186.259   2.6317  187.334   3.7257  185.188   3.7180  136.786   1.3619  135.999   1.3669 0.7861328 1.929554 
1 1 1   13   24    5 o   33.759   1.6420   11.536   1.0796   11.897   1.3900   10.988   1.7140   34.444   2.0177   33.074   2.5911 1.370106 3.284018 
1 1 1   13   24    6 f   46.277   1.1811   21.477   1.0916   20.165   1.5441   22.789   1.5435   44.860   1.7210   47.695   1.6181 -2.835182 2.362223 
1 1 1   13   24    7 o   24.114   2.1714   5.8540   1.0464   5.8237   1.5072   5.8822   1.4539   24.050   3.1335   24.177   3.0067 -0.1269894 4.342719 
1 1 1   13   24    8 o   64.399   1.0498   41.572   1.3496   40.915   1.9597   42.165   1.8614   63.912   1.5331   64.887   1.4344 -0.9752846 2.099520 
1 1 1   13   24    9 o   95.945   0.9638   92.201   1.8458   91.808   2.6921   92.550   2.5357   95.747   1.4058   96.142   1.3187 -0.3947067 1.927544 
1 1 1   13   24   10 o   46.184   1.3140   21.430   1.2112   20.230   1.7345   22.572   1.6920   44.914   1.9309   47.454   1.7828 -2.539288 2.628084 
1 1 1   13   24   11 o   60.198   1.1097   36.306   1.3357   36.226   1.8671   36.389   1.9115   60.132   1.5525   60.264   1.5859 -0.1322899 2.219352 
1 1 1   13   24   12 o   40.840   1.4104   16.765   1.1496   17.425   1.5968   16.054   1.6565   41.681   1.9155   39.999   2.0707 1.682602 2.820772 
1 1 1   13   24   13 o  103.220   0.9776  106.694   2.0177  105.908   2.8153  107.524   2.8931  102.831   1.3689  103.609   1.3962 -0.7785416 1.955273 
1 1 1   13   24   14 o   72.079   0.9098   51.962   1.3089   51.053   1.7877   53.013   1.9216   71.403   1.2519   72.755   1.3206 -1.352165 1.819654 
1 1 1   13   24   15 o   24.251   1.8503   5.9985   0.8839   6.9846   1.2278   4.9377   1.2734   26.363   2.3286   22.138   2.8761 4.225590 3.700645 
1 1 1   13   24   16 o   74.881   0.8419   56.151   1.2606   56.337   1.7677   55.959   1.7983   75.008   1.1784   74.754   1.2028 0.2542267 1.683838 
1 1 1   13   24   17 o   32.642   1.3352   10.693   0.8714   10.325   1.2261   11.068   1.2386   32.073   1.9114   33.211   1.8647 -1.137257 2.670350 
1 1 1   13   24   18 o   22.184   1.8631   4.9516   0.8261   4.7523   1.1454   5.1677   1.1926   21.720   2.6368   22.649   2.6328 -0.9296875 3.726168 
1 1 1   13   24   19 o   70.753   0.8215   50.108   1.1620   52.088   1.6626   48.218   1.6246   72.119   1.1527   69.386   1.1707 2.732452 1.642916 
1 1 1   13   24   20 o   77.223   0.7815   59.736   1.2055   60.092   1.6664   59.345   1.7460   77.467   1.0756   76.979   1.1341 0.4884644 1.563002 
1 1 1   13   24   21 o   56.819   0.8485   32.396   0.9601   33.001   1.3065   31.686   1.4158   57.401   1.1380   56.236   1.2588 1.164696 1.696947 
1 1 1   13   24   22 o   35.997   1.1089   12.945   0.7963   14.272   1.1663   11.786   1.0899   37.719   1.5460   34.274   1.5900 3.444962 2.217714 
1 1 1   13   24   23 f   43.941   0.9030   19.362   0.7918   19.493   1.0863   19.214   1.1565   44.103   1.2316   43.780   1.3208 0.3228340 1.805927 
1 1 1   13   24   24 o   20.715   1.6089   4.3119   0.6642   3.8282   0.9139   4.8533   0.9669   19.482   2.3456   21.947   2.2029 -2.465067 3.217864 
1 1 1   13   24   25 o   22.163   1.4808   4.9324   0.6546   4.4417   0.9008   5.4814   0.9528   20.995   2.1453   23.331   2.0419 -2.336617 2.961684 
1 1 1   13   24   26 f   49.992   0.7783   25.065   0.7776   25.944   1.0923   24.162   1.1071   50.884   1.0734   49.100   1.1274 1.784592 1.556644 
1 1 1   13   24   27 o   30.025   1.0730   9.0623   0.6433   9.2031   0.8884   8.9071   0.9326   30.275   1.4672   29.775   1.5661 0.4994640 2.146017 
1 1 1   13   24   28 o   47.676   0.7428   22.779   0.7078   22.645   0.9814   22.925   1.0217   47.532   1.0323   47.821   1.0683 -0.2889099 1.485588 
1 1 1   13   24   29 o   11.564   2.2738   1.4205   0.5509   1.6579   0.7550   1.1501   0.8058   12.490   3.0456   10.639   3.3772 1.850812 4.547664 
1 1 1   13   24   30 o   32.714   0.8740   10.749   0.5717   10.674   0.8164   10.820   0.8008   32.602   1.2521   32.827   1.2197 -0.2259064 1.747909 
1 1 1   13   24   31 o   42.139   0.6901   17.790   0.5812   16.903   0.8092   18.735   0.8354   41.054   0.9855   43.225   0.9664 -2.170616 1.380222 
1 1 1   13   24   32 f   45.601   0.6836   20.869   0.6224   20.636   0.9044   21.078   0.8580   45.356   0.9970   45.847   0.9357 -0.4908676 1.367279 
1 1 1   13   24   33 o   9.0426   2.1208   0.7855   0.4640   0.4532   0.6675   1.0962   0.6455   7.8841   3.0193   10.201   2.9791 -2.316987 4.241638 
1 1 1   13   24   34 o   13.462   1.7355   1.9689   0.4439   1.3260   0.6467   2.5416   0.6104   11.110   2.8852   15.815   1.9297 -4.705246 3.471086 
1 1 1   13   24   35 o   37.601   0.6655   14.167   0.4992   14.635   0.7371   13.771   0.6785   38.169   0.9655   37.032   0.9161 1.136471 1.330954 
1 1 1   13   24   36 o   22.145   0.8972   4.9412   0.3970   4.8105   0.5481   5.0856   0.5759   21.839   1.2548   22.451   1.2827 -0.6116047 1.794358 
1 1 1   13   24   37 o   6.5849   1.8357   0.2767   0.3555   0.2427   0.4941   0.3133   0.5120   6.4251   2.5614   6.7447   2.6304 -0.3195729 3.671427 
1 1 1   13   24   38 o   38.964   0.5834   15.243   0.4514   15.384   0.6815   15.133   0.6027   39.113   0.8711   38.815   0.7763 0.2977982 1.166854 
1 1 1   13   24   39 f   13.450   1.2237   1.8627   0.3233   1.8028   0.5020   1.9051   0.4227   13.232   1.8969   13.668   1.5463 -0.4364023 2.447340 
1 1 1   13   24   40 o   11.578   1.2272   1.3802   0.2832   1.3515   0.4156   1.4050   0.3868   11.451   1.8147   11.705   1.6524 -0.2540369 2.454310 
1 1 1   13   24   41 o   15.443   0.9799   2.4426   0.3015   2.5496   0.4153   2.3233   0.4385   15.818   1.3127   15.068   1.4552 0.7501631 1.959806 
1 1 1   13   24   42 o   29.711   0.5705   9.0024   0.3315   9.4418   0.4326   8.3770   0.5161   30.628   0.7062   28.793   0.8963 1.835260 1.141053 
1 1 1   13   24   43 o   15.872   0.7359   2.5161   0.2239   2.4148   0.2768   2.7076   0.3806   15.450   0.8959   16.294   1.1677 -0.8444910 1.471792 
1 1 1   13   24   44 o   8.3046   1.2935   0.7798   0.2081   0.8987   0.2640   0.5844   0.3383   9.3251   1.4155   7.2842   2.1653 2.040822 2.586950 
1 1 1   13   24   45 o   15.965   0.5911   2.6222   0.1848   2.8215   0.2441   2.3543   0.2830   16.712   0.7302   15.218   0.9297 1.494006 1.182211 
1 1 1   13   24   46 o   6.5331   1.2344   0.4620   0.1638   0.3905   0.2161   0.5586   0.2512   5.9718   1.7175   7.0945   1.7734 -1.122707 2.468773 
1 1 1   13   24   47 o   22.301   0.3612   4.9857   0.1501   4.9440   0.1816   5.0760   0.2669   22.183   0.4093   22.419   0.5953 -0.2356930 0.7224597 
1 1 1   13   24   48 o   12.993   0.5407   1.7602   0.1351   1.8905   0.1732   1.5578   0.2160   13.659   0.6342   12.326   0.8760 1.332947 1.081472 
1 1 1   13   24   49 o   8.0125   0.8265   0.6645   0.1299   0.6200   0.1658   0.7351   0.2088   7.7021   1.0766   8.3229   1.2545 -0.6208301 1.653095 
1 1 1   13   24   50 o   4.3604   1.0960   0.1963   0.1200   0.2131   0.1582   0.1735   0.1842   4.4515   1.4993   4.2692   1.5990 0.1823316 2.191951 
1 1 1   13   24   51 o   17.489   0.2805   3.1288   0.0846   3.1739   0.0979   2.9960   0.1681   17.779   0.2753   17.199   0.4887 0.5805225 0.5609394 
1 1 1   13   24   52 o   3.3913   0.9483   0.0675   0.0974  -0.0007   0.1277   0.1624   0.1506   2.7970   1.2184   3.9857   1.4534 -1.188682 1.896520 
1 1 1   13   24   53 o   7.2415   0.6042   0.5534   0.0839   0.5590   0.1052   0.5438   0.1389   7.3444   0.7165   7.1387   0.9730 0.2056966 1.208356 
1 1 1   13   24   54 o   10.566   0.3713   1.1659   0.0734   1.2124   0.0904   1.0757   0.1259   10.930   0.4135   10.203   0.6169 0.7265940 0.7426059 
1 1 1   13   24   55 o   13.668   0.3241   1.9053   0.0884   2.0699   0.1287   1.7580   0.1217   14.230   0.4521   13.106   0.4645 1.123509 0.6481892 
1 1 1   13   24   56 o   2.9605   0.8042   0.0731   0.0724   0.1405   0.0990  -0.0044   0.1062   3.4707   1.1860   2.4502   1.0863 1.020483 1.608358 
1 1 1   13   24   57 o   5.5231   0.6135   0.3475   0.0633   0.4333   0.0870   0.2510   0.0923   6.4005   0.6798   4.6456   1.0214 1.754862 1.226920 
1 1 1   13   24   58 o   4.9744   0.5906   0.2722   0.0574   0.2779   0.0794   0.2659   0.0831   5.0821   0.7808   4.8667   0.8864 0.2153907 1.181202 
1 1 1   13   24   59 o   4.7415   0.5742   0.2455   0.0527   0.2416   0.0697   0.2507   0.0805   4.7587   0.7324   4.7242   0.8845 0.3448915E-01 1.148388 
1 1 1   13   24   60 f   2.3522   0.7081   0.0198   0.0581   0.0198   0.0879   0.0199   0.0775   2.4080   1.0289   2.2965   0.9730 0.1114678 1.416132 
1 1 1   13   24   61 o   4.0119   0.5395   0.1759   0.0417   0.1789   0.0544   0.1717   0.0648   4.1187   0.6604   3.9052   0.8534 0.2135563 1.079099 
1 1 1   13   24   62 o   3.3160   0.7103   0.1276   0.0517   0.1074   0.0771   0.1441   0.0697   3.0976   1.0465   3.5343   0.9608 -0.4366806 1.420641 
1 1 1   13   24   63 o   3.4478   0.6545   0.1368   0.0465   0.1146   0.0670   0.1575   0.0647   3.1696   0.9683   3.7260   0.8808 -0.5564249 1.308943 
1 1 1   13   24   64 o   4.6967   0.5231   0.2398   0.0476   0.2650   0.0660   0.2127   0.0686   5.0142   0.6583   4.3792   0.8132 0.6350260 1.046250 
1 1 1   13   24   65 o   2.5062   0.7087   0.0480   0.0536   0.0559   0.0696   0.0366   0.0839   2.5237   0.9728   2.4888   1.0310 0.3492975E-01 1.417489 
1 1 1   13   25    0 o   57.393   1.0815   33.041   1.7528   33.041   1.7528   33.041   1.7528   57.393   1.5294   57.393   1.5294 0.000000 0.000000 
1 1 1   13   25    1 o   99.764   0.9122   99.666   1.8199   99.657   2.5930   99.676   2.5550   99.759   1.2996   99.770   1.2804 -0.1126862E-01 1.824423 
1 1 1   13   25    2 o   48.722   1.2347   23.750   1.1884   23.492   1.5592   24.107   1.8359   48.416   1.6102   49.028   1.8723 -0.6112556 2.469456 
1 1 1   13   25    3 f   79.985   0.9072   64.048   1.4502   64.486   2.0940   63.645   2.0103   80.246   1.3047   79.725   1.2608 0.5209579 1.814350 
1 1 1   13   25    4 o   45.849   1.2767   21.104   1.1545   21.233   1.5148   20.926   1.7833   46.026   1.6455   45.671   1.9524 0.3551025 2.553338 
1 1 1   13   25    5 o   65.639   0.9949   43.158   1.3061   43.408   1.8478   42.907   1.8464   65.829   1.4035   65.448   1.4106 0.3814774 1.989840 
1 1 1   13   25    6 o   61.814   1.0135   38.280   1.2528   39.034   1.7734   37.529   1.7700   62.423   1.4205   61.205   1.4459 1.217403 2.026955 
1 1 1   13   25    7 o   65.448   0.9731   42.869   1.2721   42.217   1.7497   43.600   1.8529   64.922   1.3475   65.973   1.4043 -1.050331 1.946241 
1 1 1   13   25    8 o   68.361   0.9578   46.850   1.3079   47.743   1.8156   45.886   1.8856   69.042   1.3149   67.679   1.3930 1.362717 1.915550 
1 1 1   13   25    9 o   55.436   0.9633   30.741   1.0659   30.122   1.4567   31.455   1.5640   54.838   1.3282   56.034   1.3956 -1.195618 1.926570 
1 1 1   13   25   10 o   60.486   0.9539   36.655   1.1538   37.178   1.6274   36.126   1.6362   60.921   1.3357   60.051   1.3623 0.8704872 1.907868 
1 1 1   13   25   11 o   26.643   1.5376   7.1531   0.8168   7.5480   1.1342   6.7276   1.1774   27.415   2.0685   25.871   2.2755 1.544342 3.075184 
1 1 1   13   25   12 f   43.175   1.0356   18.689   0.8939   19.012   1.2545   18.355   1.2741   43.556   1.4401   42.794   1.4886 0.7616615 2.071217 
1 1 1   13   25   13 o   59.828   0.8436   35.810   1.0086   34.979   1.3921   36.727   1.4632   59.099   1.1777   60.556   1.2082 -1.456505 1.687245 
1 1 1   13   25   14 o   59.191   0.8391   35.125   0.9924   36.461   1.3925   33.746   1.4146   60.338   1.1539   58.044   1.2186 2.294563 1.678243 
1 1 1   13   25   15 o   39.941   1.0163   15.974   0.8114   15.385   1.1267   16.608   1.1695   39.177   1.4380   40.705   1.4365 -1.528099 2.032562 
1 1 1   13   25   16 o   22.818   1.5884   5.2498   0.7230   5.4570   0.9997   5.0226   1.0468   23.297   2.1455   22.339   2.3429 0.9581356 3.176897 
1 1 1   13   25   17 o   62.904   0.7621   39.623   0.9587   39.404   1.3455   39.850   1.3663   62.728   1.0725   63.081   1.0829 -0.3531342 1.524146 
1 1 1   13   25   18 o   42.172   0.9560   17.830   0.8062   17.592   1.1463   18.063   1.1339   41.892   1.3682   42.451   1.3356 -0.5598755 1.911992 
1 1 1   13   25   19 f   40.167   0.9897   16.241   0.7916   15.304   1.1531   17.077   1.0888   39.060   1.4760   41.274   1.3190 -2.213230 1.979494 
1 1 1   13   25   20 o   76.924   0.6983   59.248   1.0741   58.637   1.5006   59.890   1.5382   76.519   0.9805   77.330   0.9946 -0.8112869 1.396655 
1 1 1   13   25   21 o   14.983   2.2962   2.3874   0.6665   2.5622   0.8992   2.1742   0.9931   15.645   2.9808   14.322   3.4935 1.323253 4.592305 
1 1 1   13   25   22 o   62.161   0.7781   38.738   0.9667   39.341   1.3490   38.103   1.3859   62.660   1.0764   61.661   1.1238 0.9991112 1.556192 
1 1 1   13   25   23 o   9.7576   2.3480   0.7826   0.5918   0.1602   0.8271   1.4353   0.8470   7.7798   3.2309   11.735   3.4080 -3.955512 4.696082 
1 1 1   13   25   24 o   37.824   0.8593   14.338   0.6497   14.990   0.9306   13.719   0.9075   38.663   1.2035   36.985   1.2269 1.678185 1.718624 
1 1 1   13   25   25 o   16.839   1.7105   2.8638   0.5752   2.7360   0.7868   3.0104   0.8429   16.439   2.3932   17.239   2.4447 -0.8000641 3.421059 
1 1 1   13   25   26 o   43.399   0.7385   18.885   0.6410   18.935   0.9046   18.834   0.9083   43.457   1.0408   43.340   1.0479 0.1173401 1.476919 
1 1 1   13   25   27 o   17.699   1.5061   3.1914   0.5293   3.5450   0.7377   2.8165   0.7597   18.731   1.9693   16.666   2.2792 2.064075 3.012107 
1 1 1   13   25   28 o   12.494   1.9908   1.6602   0.5011   2.1207   0.6936   1.1576   0.7246   14.442   2.4012   10.545   3.1761 3.896888 3.981654 
1 1 1   13   25   29 o   34.065   0.7778   11.643   0.5298   11.252   0.7419   12.050   0.7569   33.481   1.1079   34.650   1.0922 -1.169395 1.555698 
1 1 1   13   25   30 o   15.765   1.4573   2.5167   0.4588   2.3362   0.6355   2.7134   0.6632   15.172   2.0943   16.359   2.0269 -1.186540 2.914510 
1 1 1   13   25   31 o   9.5166   2.0378   0.9457   0.4212   0.8924   0.6053   0.9958   0.5866   9.3094   2.9230   9.7237   2.8402 -0.4142694 4.075566 
1 1 1   13   25   32 o   24.896   0.8623   6.1994   0.4267   7.2505   0.6295   5.3056   0.5804   26.842   1.1726   22.949   1.2646 3.892355 1.724566 
1 1 1   13   25   33 o   24.207   0.8364   5.9092   0.4043   5.6984   0.5805   6.1079   0.5636   23.781   1.2204   24.632   1.1440 -0.8509769 1.672747 
1 1 1   13   25   34 o   39.108   0.5660   15.361   0.4423   14.967   0.6331   15.738   0.6183   38.613   0.8197   39.602   0.7807 -0.9889946 1.132015 
1 1 1   13   25   35 o   22.797   0.7860   5.2421   0.3578   5.1872   0.5192   5.2918   0.4938   22.677   1.1447   22.916   1.0774 -0.2388706 1.571935 
1 1 1   13   25   36 o   20.534   0.8659   4.2272   0.3541   4.7029   0.5311   3.8467   0.4750   21.564   1.2314   19.505   1.2178 2.059015 1.731872 
1 1 1   13   25   37 o   18.598   0.8929   3.4859   0.3299   3.6655   0.5008   3.3482   0.4385   19.008   1.3174   18.188   1.2056 0.8203735 1.785765 
1 1 1   13   25   38 o   30.603   0.5726   9.4378   0.3481   9.2903   0.5212   9.5565   0.4676   30.375   0.8580   30.830   0.7583 -0.4552784 1.145111 
1 1 1   13   25   39 o   19.511   0.7574   3.8507   0.2951   3.5631   0.4105   4.1583   0.4245   18.753   1.0946   20.270   1.0472 -1.516899 1.514850 
1 1 1   13   25   40 o   5.3338   1.5528   0.1221   0.2695   0.0030   0.4061   0.2158   0.3602   5.0816   2.1924   5.5861   2.1994 -0.5045362 3.105514 
1 1 1   13   25   41 o   5.4292   1.5209   0.1981   0.2449   0.2162   0.3479   0.1804   0.3449   5.5097   2.1641   5.3488   2.1375 0.1609282 3.041730 
1 1 1   13   25   42 o   17.495   0.7159   3.0984   0.2490   2.9913   0.3323   3.2358   0.3762   17.164   0.9679   17.826   1.0551 -0.6623344 1.431818 
1 1 1   13   25   43 o   6.0828   1.4742   0.3059   0.2274   0.0881   0.2932   0.6343   0.3601   4.6390   1.9250   7.5266   2.2332 -2.887613 2.948371 
1 1 1   13   25   44 o   8.8759   1.1528   0.8358   0.1901   0.8130   0.2340   0.8801   0.3261   8.8520   1.3219   8.8999   1.8890 -0.4795456E-01 2.305607 
1 1 1   13   25   45 f   4.2134   1.2576   0.0527   0.1783   0.0294   0.2294   0.0882   0.2833   3.9133   1.6668   4.5136   1.8837 -0.6002994 2.515275 
1 1 1   13   25   46 o   13.143   0.6622   1.8090   0.1653   1.8936   0.2070   1.6600   0.2746   13.637   0.7588   12.650   1.0855 0.9869881 1.324467 
1 1 1   13   25   47 o   9.5193   0.8518   0.9797   0.1544   1.0552   0.1962   0.8568   0.2502   10.099   0.9712   8.9399   1.3995 1.158810 1.703515 
1 1 1   13   25   48 o   20.676   0.3719   4.3484   0.1519   4.1754   0.2311   4.4802   0.2016   20.290   0.5694   21.061   0.4786 -0.7708702 0.7438071 
1 1 1   13   25   49 o   4.7398   1.0765   0.2543   0.1169   0.2887   0.1541   0.2076   0.1796   5.0313   1.4510   4.4484   1.5905 0.5828757 2.152922 
1 1 1   13   25   50 o   2.9984   0.9321  -0.0114   0.1086   0.0192   0.1483  -0.0468   0.1595   3.0982   1.3305   2.8986   1.3058 0.1995828 1.864258 
1 1 1   13   25   51 o   14.055   0.3133   2.0458   0.0809   2.1211   0.0979   1.8838   0.1436   14.509   0.3373   13.600   0.5281 0.9090147 0.6266073 
1 1 1   13   25   52 o   6.0909   0.7340   0.4072   0.0859   0.4078   0.1123   0.4064   0.1334   6.1886   0.9070   5.9932   1.1543 0.1953473 1.467985 
1 1 1   13   25   53 o   9.0077   0.4237   0.8562   0.0734   0.9093   0.0938   0.7723   0.1179   9.4225   0.4978   8.5929   0.6858 0.8296700 0.8474441 
1 1 1   13   25   54 o   13.450   0.3454   1.8629   0.0925   1.8817   0.1253   1.8404   0.1371   13.544   0.4625   13.356   0.5131 0.1880198 0.6908256 
1 1 1   13   25   55 o   8.8361   0.3775   0.8260   0.0648   0.9047   0.0850   0.7167   0.1001   9.3926   0.4523   8.2796   0.6044 1.113048 0.7549049 
1 1 1   13   25   56 o   3.7322   0.7927   0.1642   0.0645   0.1333   0.0889   0.1987   0.0938   3.3901   1.1239   4.0743   1.1182 -0.6841536 1.585450 
1 1 1   13   25   57 o   2.8184   0.7416   0.0646   0.0605  -0.0008   0.0841   0.1347   0.0871   2.2335   0.9807   3.4033   1.1127 -1.169800 1.483184 
1 1 1   13   25   58 o   2.3450   0.6791   0.0076   0.0570  -0.0742   0.0818   0.0848   0.0794   1.8170   0.8563   2.8729   1.0543 -1.055938 1.358265 
1 1 1   13   25   59 o   7.0054   0.2572   0.4749   0.0336   0.4362   0.0401   0.5660   0.0616   6.5664   0.3057   7.4444   0.4137 -0.8779655 0.5144209 
1 1 1   13   25   60 o   1.8968   0.6084  -0.0287   0.0502  -0.0399   0.0700  -0.0169   0.0721   1.8142   0.8346   1.9795   0.8854 -0.1653025 1.216738 
1 1 1   13   25   61 o   2.4253   0.6845   0.0417   0.0509   0.0639   0.0717   0.0191   0.0722   2.6198   0.9935   2.2308   0.9419 0.3890579 1.368970 
1 1 1   13   25   62 o   2.6087   0.6798   0.0664   0.0471   0.0561   0.0677   0.0760   0.0655   2.5101   0.9614   2.7073   0.9614 -0.1971691 1.359606 
1 1 1   13   25   63 o   2.3120   0.6445   0.0391   0.0444   0.0205   0.0621   0.0585   0.0635   2.1209   0.8835   2.5031   0.9386 -0.3822439 1.289005 
1 1 1   13   26    0 o   61.465   0.9692   37.873   1.6830   37.873   1.6830   37.873   1.6830   61.465   1.3706   61.465   1.3706 0.000000 0.000000 
1 1 1   13   26    1 o   39.875   1.3380   15.966   1.0644   16.029   1.4565   15.893   1.5592   39.965   1.8223   39.785   1.9596 0.1801414 2.675956 
1 1 1   13   26    2 o   55.009   1.0824   30.346   1.1887   30.495   1.6350   30.178   1.7312   55.157   1.4822   54.861   1.5778 0.2959671 2.164755 
1 1 1   13   26    3 o   56.468   1.0804   31.876   1.1982   31.495   1.5497   32.443   1.8894   56.062   1.3821   56.874   1.6611 -0.8117371 2.160869 
1 1 1   13   26    4 o   76.007   0.8922   57.747   1.3526   56.282   1.8372   59.481   1.9987   74.960   1.2254   77.053   1.2970 -2.093124 1.784334 
1 1 1   13   26    5 o   31.605   1.3038   10.021   0.8239   9.8004   1.1494   10.254   1.1816   31.247   1.8392   31.962   1.8484 -0.7146244 2.607577 
1 1 1   13   26    6 o   75.044   0.7903   56.414   1.1856   57.085   1.6566   55.709   1.6975   75.504   1.0970   74.585   1.1380 0.9191208 1.580654 
1 1 1   13   26    7 o   40.629   1.0327   16.556   0.8386   17.202   1.1838   15.904   1.1882   41.427   1.4287   39.830   1.4916 1.597015 2.065482 
1 1 1   13   26    8 o   80.899   0.7465   65.485   1.2072   64.095   1.6765   66.982   1.7398   80.009   1.0477   81.789   1.0636 -1.780205 1.492943 
1 1 1   13   26    9 f   76.794   0.7476   59.037   1.1480   58.342   1.6050   59.764   1.6428   76.332   1.0513   77.256   1.0632 -0.9237137 1.495221 
1 1 1   13   26   10 o   38.288   1.1773   14.800   0.8879   14.145   1.3635   15.282   1.1699   37.536   1.8162   39.039   1.4984 -1.503170 2.354517 
1 1 1   13   26   11 o   93.671   0.7353   87.851   1.3774   89.083   1.9574   86.643   1.9386   94.321   1.0376   93.020   1.0421 1.301041 1.470574 
1 1 1   13   26   12 o   17.044   2.1634   2.9987   0.7191   3.2174   1.0032   2.7675   1.0313   17.847   2.8104   16.240   3.2898 1.607061 4.326840 
1 1 1   13   26   13 o   34.426   1.0999   11.865   0.7564   11.135   1.0451   12.669   1.0962   33.314   1.5686   35.538   1.5422 -2.223896 2.199796 
1 1 1   13   26   14 o   35.684   1.0469   12.778   0.7467   12.945   1.0431   12.603   1.0694   35.926   1.4518   35.443   1.5087 0.4821930 2.093742 
1 1 1   13   26   15 o   16.168   2.1391   2.6923   0.6738   2.1881   0.9280   3.2545   0.9798   14.396   3.2931   17.940   2.7308 -3.544350 4.278114 
1 1 1   13   26   16 o   44.625   0.8723   19.935   0.7779   19.297   1.0746   20.638   1.1276   43.876   1.2246   45.374   1.2425 -1.497589 1.744542 
1 1 1   13   26   17 o   63.242   0.7092   40.049   0.8968   39.367   1.2538   40.763   1.2833   62.691   1.0000   63.792   1.0059 -1.100822 1.418334 
1 1 1   13   26   18 o   50.812   0.7887   25.864   0.8010   26.130   1.1552   25.618   1.1117   51.062   1.1312   50.562   1.0993 0.4996796 1.577360 
1 1 1   13   26   19 o   8.6295   2.4056   0.4344   0.6127   0.3381   0.8545   0.5363   0.8791   8.3269   3.3491   8.9322   3.4542 -0.6053219 4.811228 
1 1 1   13   26   20 o   72.794   0.6631   53.070   0.9652   54.362   1.3743   51.812   1.3559   73.669   0.9328   71.920   0.9426 1.749664 1.326127 
1 1 1   13   26   21 o   11.527   2.4175   1.3443   0.6037   1.0129   0.8128   1.7523   0.9017   10.198   3.3988   12.856   3.4389 -2.657529 4.835070 
1 1 1   13   26   22 o   29.478   1.0322   8.7324   0.6084   8.9108   0.8612   8.5545   0.8597   29.780   1.4460   29.176   1.4733 0.6040955 2.064377 
1 1 1   13   26   23 o   56.812   0.6614   32.340   0.7513   32.082   1.0474   32.614   1.0782   56.580   0.9256   57.044   0.9450 -0.4646530 1.322797 
1 1 1   13   26   24 o   68.185   0.6320   46.576   0.8615   47.233   1.2381   45.960   1.1994   68.649   0.9018   67.721   0.8856 0.9287033 1.263913 
1 1 1   13   26   25 o   39.616   0.7632   15.751   0.6039   15.819   0.8335   15.676   0.8760   39.709   1.0495   39.522   1.1083 0.1872292 1.526359 
1 1 1   13   26   26 o   18.156   1.3686   3.3331   0.4968   3.2257   0.6956   3.4449   0.7097   17.856   1.9480   18.455   1.9229 -0.5994873 2.737152 
1 1 1   13   26   27 o   42.178   0.6642   17.843   0.5603   17.951   0.7906   17.735   0.7942   42.306   0.9343   42.050   0.9444 0.2567558 1.328460 
1 1 1   13   26   28 o   22.140   1.0484   4.9436   0.4642   4.9266   0.6562   4.9606   0.6568   22.102   1.4846   22.179   1.4808 -0.7655716E-01 2.096801 
1 1 1   13   26   29 o   30.789   0.7739   9.5309   0.4765   9.6064   0.6726   9.4548   0.6752   30.912   1.0879   30.666   1.1009 0.2467270 1.547777 
1 1 1   13   26   30 o   21.039   0.9985   4.4685   0.4200   4.4085   0.5856   4.5321   0.6028   20.895   1.4013   21.183   1.4228 -0.2876301 1.997049 
1 1 1   13   26   31 o   30.359   0.7062   9.2637   0.4287   9.4113   0.6131   9.1225   0.5998   30.595   1.0020   30.123   0.9955 0.4720592 1.412488 
1 1 1   13   26   32 o   21.824   0.8595   4.7968   0.3746   4.9646   0.5485   4.6501   0.5128   22.178   1.2366   21.470   1.1941 0.7072678 1.719082 
1 1 1   13   26   33 o   23.704   0.7642   5.6617   0.3621   5.7669   0.5217   5.5639   0.5031   23.915   1.0907   23.494   1.0708 0.4212170 1.528435 
1 1 1   13   26   34 o   27.309   0.6502   7.5155   0.3547   7.2711   0.5086   7.7470   0.4949   26.871   0.9464   27.747   0.8918 -0.8761253 1.300425 
1 1 1   13   26   35 o   15.392   1.0239   2.4414   0.3098   1.9497   0.4408   2.9215   0.4356   13.812   1.5958   16.972   1.2832 -3.160147 2.047729 
1 1 1   13   26   36 o   12.408   1.1462   1.5741   0.2837   1.7414   0.4129   1.4245   0.3905   13.038   1.5834   11.779   1.6577 1.259440 2.292439 
1 1 1   13   26   37 o   19.585   0.7066   3.8917   0.2757   3.6983   0.4014   4.0645   0.3794   19.111   1.0501   20.059   0.9457 -0.9472408 1.413239 
1 1 1   13   26   38 o   13.794   1.0627   2.0276   0.2815   1.6352   0.4356   2.3089   0.3688   12.541   1.7367   15.047   1.2254 -2.506341 2.125494 
1 1 1   13   26   39 o   17.005   0.8753   3.0509   0.2807   2.6390   0.4646   3.2877   0.3523   16.002   1.4518   18.007   0.9782 -2.005054 1.750615 
1 1 1   13   26   40 o   14.706   0.8612   2.1980   0.2519   2.3809   0.3813   2.0562   0.3356   15.235   1.2513   14.176   1.1837 1.058374 1.722467 
1 1 1   13   26   41 o   19.853   0.6278   3.9996   0.2461   4.0028   0.3793   3.9973   0.3235   19.837   0.9561   19.870   0.8140 -0.3284073E-01 1.255668 
1 1 1   13   26   42 o   5.5513   1.4966   0.1847   0.2593   0.4979   0.3550  -0.1734   0.3797   6.7575   2.2462   4.3450   1.9782 2.412469 2.993148 
1 1 1   13   26   43 o   5.2514   1.4090   0.2449   0.2036   0.2695   0.2990   0.2236   0.2781   5.4073   2.0348   5.0954   1.9495 0.3118234 2.817988 
1 1 1   13   26   44 o   8.0843   1.2343   0.7371   0.1938   0.7140   0.2690   0.7621   0.2794   7.9530   1.7387   8.2155   1.7523 -0.2624989 2.468534 
1 1 1   13   26   45 o   7.5081   1.0910   0.6297   0.1584   0.6545   0.2236   0.6047   0.2245   7.6776   1.5099   7.3385   1.5752 0.3391061 2.181962 
1 1 1   13   26   46 o   7.5107   0.8268   0.5969   0.1232   0.5991   0.1645   0.5940   0.1859   7.5539   1.0888   7.4675   1.2444 0.8647680E-01 1.653522 
1 1 1   13   26   47 o   4.6217   1.1282   0.2059   0.1294   0.1085   0.1678   0.3489   0.2033   3.7719   1.4960   5.4715   1.6892 -1.699574 2.256418 
1 1 1   13   26   48 o   5.4947   1.0177   0.3224   0.1168   0.1906   0.1500   0.5255   0.1862   4.2134   1.4586   6.7760   1.4197 -2.562566 2.035455 
1 1 1   13   26   49 o   10.059   0.5443   1.0257   0.1076   0.9286   0.1375   1.1789   0.1727   9.4796   0.7254   10.638   0.8117 -1.157969 1.088641 
1 1 1   13   26   50 o   5.2217   0.9119   0.3194   0.0947   0.3444   0.1266   0.2877   0.1427   5.5054   1.1835   4.9379   1.3877 0.5675139 1.823871 
1 1 1   13   26   51 o   8.0539   0.5523   0.7009   0.0864   0.8012   0.1158   0.5747   0.1299   8.7813   0.6592   7.3264   0.8864 1.454875 1.104678 
1 1 1   13   26   52 o   3.8097   0.8666   0.1673   0.0825   0.2544   0.1123   0.0653   0.1216   4.6018   1.2057   3.0175   1.2450 1.584255 1.733117 
1 1 1   13   26   53 o   7.7807   0.4460   0.6360   0.0686   0.6393   0.0904   0.6315   0.1051   7.8342   0.5773   7.7271   0.6801 0.1070528 0.8920869 
1 1 1   13   26   54 o   3.3092   0.8248   0.1218   0.0677   0.1035   0.0905   0.1449   0.1021   3.1026   1.1270   3.5158   1.2046 -0.4131362 1.649579 
1 1 1   13   26   55 o   2.5067   0.7397   0.0252   0.0628  -0.0126   0.0842   0.0725   0.0942   2.1613   0.9618   2.8520   1.1242 -0.6907227 1.479478 
1 1 1   13   26   56 o   7.3631   0.3341   0.5581   0.0475   0.5609   0.0600   0.5536   0.0778   7.4138   0.4047   7.3125   0.5317 0.1012731 0.6681598 
1 1 1   13   26   57 o   2.7440   0.7378   0.0705   0.0570   0.0914   0.0763   0.0442   0.0857   2.9246   1.0374   2.5633   1.0493 0.3612697 1.475552 
1 1 1   13   26   58 o   2.5953   0.6938   0.0624   0.0495   0.0734   0.0702   0.0516   0.0698   2.7059   0.9916   2.4848   0.9707 0.2211366 1.387602 
1 1 1   13   26   59 o   3.6465   0.6138   0.1504   0.0443   0.1735   0.0635   0.1285   0.0619   3.9364   0.8323   3.3566   0.9025 0.5797772 1.227695 
1 1 1   13   26   60 o   2.1093   0.6346  -0.0103   0.0489  -0.0578   0.0637   0.0579   0.0763   1.6216   0.7618   2.5970   1.0151 -0.9754490 1.269180 
1 1 1   13   26   61 o   2.6769   0.6233   0.0782   0.0385   0.0864   0.0488   0.0646   0.0628   2.7891   0.8207   2.5647   0.9382 0.2244549 1.246534 
1 1 1   13   26   62 o   2.0218   0.6133   0.0073   0.0444   0.0057   0.0613   0.0091   0.0645   1.9866   0.8543   2.0570   0.8803 -0.7046199E-01 1.226662 
1 1 1   13   27    0 o   92.328   0.8068   85.358   2.1062   85.358   2.1062   85.358   2.1062   92.328   1.1410   92.328   1.1410 0.000000 0.000000 
1 1 1   13   27    1 o   60.354   0.9486   36.568   1.1431   37.736   1.5883   35.313   1.6465   61.361   1.2942   59.348   1.3872 2.013092 1.897159 
1 1 1   13   27    2 o   14.383   2.8361   2.1826   0.8569   2.5845   1.1864   1.7442   1.2391   15.615   3.8241   13.150   4.1894 2.465140 5.672222 
1 1 1   13   27    3 o   51.692   1.0119   26.717   1.0326   26.316   1.3509   27.281   1.6014   51.238   1.3182   52.147   1.5355 -0.9091492 2.023742 
1 1 1   13   27    4 o   9.8661   2.7353   0.5667   0.7871   0.3532   1.0561   0.8336   1.1806   9.1104   3.6990   10.622   4.0306 -1.511326 5.470623 
1 1 1   13   27    5 o   33.532   1.2034   11.208   0.8040   10.309   1.0825   12.315   1.2009   32.043   1.6891   35.020   1.7146 -2.976578 2.406859 
1 1 1   13   27    6 o   36.244   1.1296   13.237   0.8154   13.986   1.1244   12.407   1.1841   37.336   1.5058   35.152   1.6843 2.184624 2.259277 
1 1 1   13   27    7 o   45.445   0.9118   20.676   0.8280   20.109   1.1415   21.306   1.2028   44.789   1.2743   46.100   1.3046 -1.310734 1.823642 
1 1 1   13   27    8 o   18.499   1.9017   3.4772   0.6996   3.8289   0.9784   3.1092   1.0009   19.474   2.5121   17.524   2.8557 1.949751 3.803355 
1 1 1   13   27    9 o   47.983   0.9029   23.217   0.8603   24.520   1.1708   21.689   1.2684   49.463   1.1836   46.503   1.3638 2.960144 1.805720 
1 1 1   13   27   10 f   75.404   0.7038   56.946   1.0613   56.720   1.4899   57.180   1.5121   75.253   0.9899   75.556   1.0006 -0.3031540 1.407564 
1 1 1   13   27   11 o   36.460   0.9834   13.334   0.7169   13.275   1.0002   13.397   1.0280   36.377   1.3747   36.542   1.4066 -0.1648788 1.966819 
1 1 1   13   27   12 o   45.738   0.8371   20.956   0.7655   20.395   1.0667   21.552   1.0992   45.107   1.1824   46.368   1.1853 -1.261589 1.674257 
1 1 1   13   27   13 o   23.276   1.3785   5.4628   0.6406   5.7266   0.8962   5.1872   0.9160   23.857   1.8784   22.695   2.0181 1.162235 2.756967 
1 1 1   13   27   14 o   50.914   0.7599   25.929   0.7730   24.842   1.0655   27.137   1.1232   49.790   1.0700   52.039   1.0792 -2.248806 1.519772 
1 1 1   13   27   15 o   57.637   0.7100   33.271   0.8182   32.386   1.1456   34.193   1.1691   56.854   1.0075   58.420   1.0006 -1.566025 1.419927 
1 1 1   13   27   16 o   33.816   0.9534   11.479   0.6443   11.540   0.8960   11.414   0.9273   33.911   1.3211   33.721   1.3750 0.1904716 1.906796 
1 1 1   13   27   17 o   17.251   1.6895   3.0096   0.5825   2.9203   0.8060   3.1073   0.8429   16.985   2.3726   17.518   2.4058 -0.5324631 3.378920 
1 1 1   13   27   18 o   22.995   1.2981   5.3298   0.5969   5.3343   0.8539   5.3254   0.8346   23.003   1.8561   22.988   1.8154 0.1513672E-01 2.596292 
1 1 1   13   27   19 o   43.744   0.7564   19.187   0.6617   18.986   0.9252   19.397   0.9466   43.511   1.0632   43.977   1.0763 -0.4664040 1.512895 
1 1 1   13   27   20 o   11.085   2.2685   1.2919   0.5352   1.4820   0.7489   1.0934   0.7652   11.805   3.1230   10.364   3.2912 1.441298 4.537057 
1 1 1   13   27   21 o   9.0880   2.3437   0.6858   0.5647   0.9535   0.7819   0.3940   0.8164   9.8936   3.3335   8.2824   3.2953 1.611209 4.687349 
1 1 1   13   27   22 o   32.499   0.8548   10.616   0.5551   10.822   0.7727   10.397   0.7978   32.828   1.1769   32.170   1.2400 0.6571846 1.709607 
1 1 1   13   27   23 o   58.984   0.6906   34.950   0.8127   35.770   1.1189   34.035   1.1824   59.725   0.9367   58.243   1.0150 1.481281 1.381179 
1 1 1   13   27   24 o   23.250   1.0523   5.4443   0.4891   5.2441   0.6833   5.6546   0.7005   22.810   1.4979   23.689   1.4785 -0.8784637 2.104655 
1 1 1   13   27   25 o   40.526   0.6765   16.483   0.5483   16.578   0.7776   16.390   0.7732   40.642   0.9566   40.411   0.9567 0.2309380 1.352935 
1 1 1   13   27   26 o   23.219   0.9847   5.4410   0.4558   4.8963   0.6381   6.0086   0.6514   22.023   1.4487   24.414   1.3341 -2.391138 1.969439 
1 1 1   13   27   27 o   23.492   0.9156   5.5641   0.4301   5.6999   0.6108   5.4304   0.6058   23.778   1.2844   23.206   1.3053 0.5721436 1.831294 
1 1 1   13   27   28 o   38.423   0.6078   14.815   0.4669   15.352   0.6671   14.300   0.6538   39.106   0.8530   37.740   0.8661 1.365696 1.215633 
1 1 1   13   27   29 o   8.5667   1.9080   0.7591   0.3668   0.8659   0.5215   0.6545   0.5159   9.0356   2.6890   8.0978   2.7077 0.9377337 3.816090 
1 1 1   13   27   30 o   29.980   0.6676   9.0320   0.3998   9.6905   0.5751   8.4163   0.5561   31.039   0.9265   28.920   0.9615 2.119066 1.335182 
1 1 1   13   27   31 o   34.449   0.5764   11.912   0.3968   12.299   0.5752   11.561   0.5481   34.981   0.8222   33.918   0.8080 1.062500 1.152793 
1 1 1   13   27   32 o   7.0615   1.7315   0.4311   0.3209   0.1034   0.4566   0.7511   0.4511   5.7434   2.3938   8.3795   2.5024 -2.636099 3.462958 
1 1 1   13   27   33 o   6.3213   1.6832   0.3259   0.2889   0.3373   0.4227   0.3160   0.3959   6.4194   2.4188   6.2233   2.3416 0.1961050 3.366495 
1 1 1   13   27   34 o   12.427   1.1309   1.5826   0.2805   1.6282   0.4121   1.5432   0.3829   12.586   1.6372   12.268   1.5607 0.3176556 2.261889 
1 1 1   13   27   35 o   10.577   1.3262   1.1992   0.2710   1.0194   0.3940   1.3606   0.3733   9.6712   2.0961   11.482   1.6255 -1.810949 2.652499 
1 1 1   13   27   36 o   17.527   0.7830   3.1322   0.2733   3.0083   0.4004   3.2402   0.3740   17.187   1.1649   17.868   1.0465 -0.6813316 1.565907 
1 1 1   13   27   37 o   9.2810   1.4689   0.9794   0.2677   0.7210   0.4270   1.1466   0.3435   8.0614   2.4402   10.501   1.6358 -2.439139 2.937741 
1 1 1   13   27   38 o   4.0772   1.3224  -0.2057   0.2434  -0.1619   0.3606  -0.2424   0.3300   4.2853   1.9448   3.8690   1.7923 0.4163585 2.644753 
1 1 1   13   27   39 f   11.488   0.9954   1.3547   0.2274   1.5296   0.3438   1.2187   0.3033   12.137   1.4164   10.838   1.3990 1.298743 1.990859 
1 1 1   13   27   40 o   17.092   0.6944   2.9808   0.2372   3.1461   0.3392   2.8226   0.3318   17.561   0.9658   16.623   0.9980 0.9383774 1.388818 
1 1 1   13   27   41 o   6.0674   1.2851   0.4075   0.1773   0.2365   0.2606   0.5549   0.2419   5.0891   1.9028   7.0457   1.7277 -1.956595 2.570167 
1 1 1   13   27   42 o   13.132   0.6271   1.7675   0.1642   1.7537   0.2409   1.7795   0.2245   13.071   0.9215   13.192   0.8508 -0.1209049 1.254218 
1 1 1   13   27   43 o   7.7533   1.0911   0.6671   0.1646   0.6192   0.2475   0.7052   0.2205   7.3690   1.7108   8.1375   1.3545 -0.7684946 2.182108 
1 1 1   13   27   44 o   4.9315   1.2378   0.2565   0.1536   0.2741   0.2201   0.2399   0.2143   5.0432   1.7648   4.8197   1.7360 0.2235193 2.475513 
1 1 1   13   27   45 o   13.561   0.5257   1.8907   0.1416   1.8621   0.2121   1.9137   0.1902   13.446   0.7887   13.676   0.6953 -0.2296867 1.051443 
1 1 1   13   27   46 o   11.971   0.5462   1.4766   0.1304   1.6467   0.1890   1.3221   0.1801   12.640   0.7475   11.302   0.7968 1.337135 1.092495 
1 1 1   13   27   47 o   9.0852   0.6650   0.8703   0.1208   0.8377   0.1692   0.9041   0.1725   8.9071   0.9497   9.2633   0.9310 -0.3562603 1.329910 
1 1 1   13   27   48 o   3.3590   0.9939   0.0605   0.1120   0.0636   0.1601   0.0576   0.1566   3.3877   1.4152   3.3303   1.3959 0.5734730E-01 1.987807 
1 1 1   13   27   49 o   3.7884   0.9263   0.1544   0.0904   0.2244   0.1236   0.0739   0.1327   4.3651   1.3113   3.2118   1.3087 1.153293 1.852620 
1 1 1   13   27   50 o   7.4632   0.6107   0.6080   0.0891   0.6496   0.1173   0.5513   0.1369   7.8359   0.7484   7.0905   0.9652 0.7453423 1.221369 
1 1 1   13   27   51 o   8.0344   0.5317   0.7293   0.0797   0.8631   0.1034   0.5332   0.1252   9.1092   0.5674   6.9595   0.8993 2.149700 1.063323 
1 1 1   13   27   52 o   2.7212   0.8205   0.0213   0.0786  -0.0239   0.1020   0.0877   0.1235   2.3042   1.0406   3.1382   1.2687 -0.8340733 1.640912 
1 1 1   13   27   53 f   7.9310   0.4054   0.6638   0.0633   0.7339   0.0857   0.5795   0.0939   8.4322   0.5080   7.4298   0.6319 1.002471 0.8108223 
1 1 1   13   27   54 o   8.4370   0.3689   0.7343   0.0621   0.7599   0.0916   0.7125   0.0845   8.5661   0.5346   8.3078   0.5086 0.2582684 0.7378641 
1 1 1   13   27   55 o   2.6959   0.7250   0.0627   0.0549   0.0329   0.0738   0.0997   0.0822   2.3592   0.9711   3.0326   1.0768 -0.6733866 1.450043 
1 1 1   13   27   56 o   3.5766   0.6575   0.1508   0.0494   0.1945   0.0665   0.0969   0.0739   4.1789   0.8248   2.9742   1.0242 1.204700 1.314994 
1 1 1   13   27   57 o   4.8776   0.5247   0.2748   0.0456   0.3204   0.0578   0.1995   0.0743   5.5677   0.5187   4.1874   0.9123 1.380230 1.049443 
1 1 1   13   27   58 o   2.2600   0.6387   0.0237   0.0464   0.0726   0.0675  -0.0200   0.0638   2.6812   0.9733   1.8388   0.8273 0.8424168 1.277331 
1 1 1   13   27   59 o   5.5671   0.3190   0.3177   0.0355   0.3318   0.0506   0.3040   0.0498   5.6910   0.4444   5.4432   0.4578 0.2477903 0.6380197 
1 1 1   13   27   60 o   2.9918   0.6557   0.1000   0.0446   0.0700   0.0641   0.1281   0.0621   2.6326   0.9489   3.3510   0.9052 -0.7183495 1.311414 
1 1 1   13   27   61 o   2.5061   0.6967   0.0264   0.0515  -0.0160   0.0633   0.1097   0.0888   1.8580   0.8303   3.1542   1.1191 -1.296143 1.393471 
1 1 1   13   28    0 o   38.680   0.9874   15.046   1.0771   15.046   1.0771   15.046   1.0771   38.680   1.3963   38.680   1.3963 0.000000 0.000000 
1 1 1   13   28    1 o   61.451   0.7337   37.875   0.9007   39.007   1.2566   36.678   1.2918   62.400   1.0069   60.502   1.0676 1.898277 1.467487 
1 1 1   13   28    2 o   30.961   1.1760   9.6670   0.7196   9.8711   0.9533   9.3966   1.0972   31.354   1.5203   30.567   1.7947 0.7874241 2.352034 
1 1 1   13   28    3 o   36.537   1.0033   13.399   0.7329   12.950   1.0348   13.852   1.0381   35.920   1.4404   37.154   1.3971 -1.233719 2.006623 
1 1 1   13   28    4 o   51.378   0.8891   26.434   0.9121   27.104   1.3360   25.848   1.2482   51.985   1.2850   50.772   1.2292 1.212414 1.778224 
1 1 1   13   28    5 o   24.879   1.5233   6.2706   0.7535   6.9962   1.0604   5.5305   1.0709   26.353   2.0119   23.406   2.2877 2.947750 3.046571 
1 1 1   13   28    6 o   11.497   2.6990   1.2502   0.7397   1.7180   1.0714   0.8242   1.0224   12.853   3.8601   10.140   3.7733 2.713234 5.397981 
1 1 1   13   28    7 o   56.162   0.8396   31.695   0.9403   32.723   1.2951   30.548   1.3675   57.134   1.1333   55.190   1.2389 1.944050 1.679114 
1 1 1   13   28    8 o   26.366   1.4166   7.0517   0.7402   7.4122   0.9981   6.6112   1.1033   27.136   1.8390   25.596   2.1552 1.539564 2.833181 
1 1 1   13   28    9 o   33.999   1.1495   11.627   0.7788   11.685   1.0585   11.558   1.1499   34.100   1.5521   33.898   1.6961 0.2023468 2.299086 
1 1 1   13   28   10 o   39.967   0.9367   16.012   0.7469   15.739   1.0178   16.330   1.0996   39.603   1.2850   40.331   1.3632 -0.7270813 1.873359 
1 1 1   13   28   11 o   26.065   1.2833   6.7961   0.6657   5.9284   0.9039   7.8244   0.9840   24.255   1.8633   27.876   1.7650 -3.621000 2.566573 
1 1 1   13   28   12 o   21.347   1.4382   4.6014   0.6140   4.6294   0.8666   4.5731   0.8701   21.414   2.0236   21.281   2.0444 0.1327419 2.876481 
1 1 1   13   28   13 o   16.448   1.8492   2.8247   0.5803   2.1336   0.8141   3.5385   0.8273   14.198   2.9637   18.698   2.2123 -4.500254 3.698396 
1 1 1   13   28   14 o   29.846   0.9899   8.9592   0.5903   9.4090   0.8344   8.5087   0.8351   30.600   1.3635   29.092   1.4353 1.508369 1.979705 
1 1 1   13   28   15 o   46.948   0.7102   22.102   0.6669   22.127   0.9417   22.077   0.9445   46.975   1.0023   46.921   1.0065 0.5379868E-01 1.420450 
1 1 1   13   28   16 o   52.689   0.6617   27.828   0.6970   27.716   0.9714   27.946   1.0007   52.582   0.9237   52.796   0.9477 -0.2145233 1.323427 
1 1 1   13   28   17 o   24.678   1.1021   6.1417   0.5433   6.3639   0.7590   5.9083   0.7779   25.142   1.5094   24.214   1.6064 0.9275303 2.204266 
1 1 1   13   28   18 o   48.445   0.6868   23.547   0.6648   23.309   0.9593   23.767   0.9221   48.206   0.9950   48.684   0.9471 -0.4779091 1.373660 
1 1 1   13   28   19 o   68.827   0.5981   47.460   0.8230   46.729   1.1456   48.240   1.1832   68.281   0.8389   69.373   0.8527 -1.092430 1.196180 
1 1 1   13   28   20 o   20.142   1.2135   4.1008   0.4885   4.2498   0.6893   3.9505   0.6925   20.513   1.6802   19.770   1.7513 0.7438221 2.426929 
1 1 1   13   28   21 o   24.292   1.0802   5.9147   0.5215   6.9313   0.7698   5.0525   0.7089   26.217   1.4682   22.368   1.5847 3.848835 2.160330 
1 1 1   13   28   22 o   32.562   0.7755   10.660   0.5048   10.256   0.7118   11.069   0.7160   31.938   1.1144   33.186   1.0788 -1.247755 1.551039 
1 1 1   13   28   23 o   15.514   1.4068   2.4534   0.4360   2.4767   0.6039   2.4281   0.6301   15.598   1.9359   15.429   2.0419 0.1687946 2.813698 
1 1 1   13   28   24 o   13.186   1.6671   1.8715   0.4196   2.2795   0.5742   1.4040   0.6147   14.958   1.9194   11.414   2.7263 3.543840 3.334142 
1 1 1   13   28   25 o   22.284   0.9175   5.0129   0.4087   5.2247   0.5797   4.8037   0.5763   22.756   1.2738   21.812   1.3210 0.9434185 1.835084 
1 1 1   13   28   26 o   8.9384   1.8439   0.8302   0.3703   1.2054   0.5220   0.4500   0.5254   10.574   2.5038   7.3026   2.7075 3.271579 3.687773 
1 1 1   13   28   27 o   19.463   0.9427   3.8400   0.3664   3.6641   0.5240   4.0084   0.5126   19.018   1.3775   19.908   1.2874 -0.8897324 1.885429 
1 1 1   13   28   28 o   11.063   1.5866   1.3040   0.3446   1.7227   0.4955   0.9118   0.4795   12.947   1.9135   9.1796   2.5314 3.767634 3.173221 
1 1 1   13   28   29 o   6.5883   1.7550   0.3385   0.3205   0.1960   0.4537   0.4804   0.4527   6.0374   2.4354   7.1393   2.5276 -1.101943 3.509944 
1 1 1   13   28   30 o   10.675   1.4965   1.2225   0.3082   1.1825   0.4342   1.2631   0.4375   10.486   2.1443   10.865   2.0881 -0.3787165 2.992995 
1 1 1   13   28   31 o   22.961   0.7086   5.3493   0.3239   4.9027   0.4668   5.7638   0.4497   22.019   1.0600   23.902   0.9407 -1.883825 1.417216 
1 1 1   13   28   32 o   13.238   1.0931   1.8195   0.2861   1.6206   0.4215   1.9894   0.3896   12.528   1.6821   13.949   1.3964 -1.420832 2.186203 
1 1 1   13   28   33 o   15.369   0.9002   2.4073   0.2757   2.4652   0.4098   2.3595   0.3726   15.525   1.3197   15.213   1.2245 0.3128376 1.800302 
1 1 1   13   28   34 o   12.836   1.1048   1.6937   0.2811   1.7864   0.4313   1.6253   0.3706   13.116   1.6443   12.556   1.4760 0.5603809 2.209560 
1 1 1   13   28   35 o   5.3104   1.4820   0.1279   0.2560  -0.2053   0.3863   0.3888   0.3418   4.3600   1.9879   6.2607   2.1984 -1.900637 2.963909 
1 1 1   13   28   36 o   13.569   0.9734   1.9196   0.2528   1.8433   0.4184   1.9635   0.3172   13.286   1.5746   13.851   1.1450 -0.5653009 1.946859 
1 1 1   13   28   37 o   5.9372   1.4606   0.3469   0.2123   0.4456   0.3224   0.2712   0.2822   6.4557   2.1405   5.4187   1.9880 1.037014 2.921229 
1 1 1   13   28   38 o   12.123   0.7688   1.5087   0.1863   1.5147   0.2685   1.5031   0.2586   12.141   1.1058   12.105   1.0683 0.3571415E-01 1.537536 
1 1 1   13   28   39 o   13.360   0.7096   1.8461   0.1882   1.9913   0.2586   1.6825   0.2745   13.948   0.9270   12.771   1.0745 1.177171 1.419114 
1 1 1   13   28   40 o   11.607   0.7965   1.3613   0.1812   1.6053   0.2941   1.2119   0.2300   12.397   1.1862   10.817   1.0632 1.579938 1.592947 
1 1 1   13   28   41 o   3.5484   1.1056  -0.0278   0.1537  -0.0799   0.2228   0.0194   0.2122   3.4014   1.5371   3.6954   1.5895 -0.2940185 2.211198 
1 1 1   13   28   42 o   14.428   0.5111   2.1205   0.1470   2.2120   0.2184   2.0446   0.1989   14.704   0.7426   14.153   0.7026 0.5505495 1.022269 
1 1 1   13   28   43 o   4.4237   1.1472   0.1878   0.1356   0.2704   0.1969   0.1133   0.1869   4.9290   1.6728   3.9184   1.5703 1.010579 2.294387 
1 1 1   13   28   44 o   3.0569   0.9707  -0.0501   0.1239  -0.0081   0.1807  -0.0874   0.1703   3.2578   1.4338   2.8559   1.3088 0.4018698 1.941355 
1 1 1   13   28   45 o   7.3926   0.7834   0.5873   0.1158   0.6102   0.1660   0.5656   0.1616   7.5362   1.1010   7.2490   1.1148 0.2872157 1.566834 
1 1 1   13   28   46 o   4.4479   1.0563   0.2277   0.1120   0.1881   0.1676   0.2597   0.1506   4.1893   1.5324   4.7064   1.4542 -0.5171876 2.112590 
1 1 1   13   28   47 o   8.3516   0.5839   0.7399   0.0969   0.7789   0.1326   0.6951   0.1421   8.6185   0.7691   8.0847   0.8786 0.5338573 1.167722 
1 1 1   13   28   48 o   5.6482   0.8119   0.3645   0.0884   0.3031   0.1180   0.4430   0.1334   5.0783   1.1828   6.2181   1.1126 -1.139846 1.623801 
1 1 1   13   28   49 o   4.1891   0.8995   0.2177   0.0818   0.2278   0.1070   0.2034   0.1270   4.3311   1.1964   4.0472   1.3435 0.2839832 1.798984 
1 1 1   13   28   50 o   2.7894   0.8404   0.0389   0.0826   0.0513   0.1158   0.0261   0.1179   2.8555   1.1987   2.7234   1.1782 0.1321301 1.680812 
1 1 1   13   28   51 o   2.9825   0.8325   0.0787   0.0742   0.1099   0.1054   0.0480   0.1045   3.2162   1.2084   2.7488   1.1454 0.4674780 1.665009 
1 1 1   13   28   52 o   5.8882   0.6056   0.3877   0.0671   0.4108   0.0866   0.3529   0.1062   6.2245   0.6953   5.5518   0.9918 0.6726708 1.211237 
1 1 1   13   28   53 o   7.1374   0.4255   0.5603   0.0572   0.6890   0.0762   0.3936   0.0867   8.1911   0.4650   6.0837   0.7127 2.107335 0.8510001 
1 1 1   13   28   54 o   2.7496   0.7415   0.0512   0.0611  -0.0132   0.0822   0.1307   0.0912   2.1335   0.9500   3.3657   1.1388 -1.232217 1.483033 
1 1 1   13   28   55 o   2.0987   0.6541  -0.0061   0.0537   0.0064   0.0735  -0.0204   0.0786   2.1528   0.9309   2.0446   0.9191 0.1082454 1.308179 
1 1 1   13   28   56 o   3.4588   0.7010   0.1365   0.0512   0.1663   0.0761   0.1118   0.0692   3.7818   0.9937   3.1357   0.9891 0.6460741 1.402009 
1 1 1   13   28   57 o   7.4823   0.2835   0.5666   0.0421   0.4797   0.0571   0.6703   0.0624   6.8520   0.4167   8.1127   0.3845 -1.260699 0.5669908 
1 1 1   13   28   58 o   4.9898   0.3806   0.2577   0.0379   0.2735   0.0546   0.2429   0.0528   5.1399   0.5312   4.8396   0.5452 0.3003006 0.7612290 
1 1 1   13   28   59 o   4.0227   0.4517   0.1805   0.0326   0.1977   0.0403   0.1484   0.0552   4.3886   0.4595   3.6569   0.7779 0.7316835 0.9034221 
1 1 1   13   29    0 o   39.377   0.9323   15.591   1.0357   15.591   1.0357   15.591   1.0357   39.377   1.3184   39.377   1.3184 0.000000 0.000000 
1 1 1   13   29    1 o   64.293   0.7672   41.458   0.9864   41.600   1.4031   41.319   1.3870   64.401   1.0894   64.184   1.0804 0.2160339 1.534302 
1 1 1   13   29    2 o   18.965   1.5612   3.6484   0.5909   3.8780   0.8301   3.4125   0.8414   19.580   2.1197   18.350   2.2925 1.230465 3.122330 
1 1 1   13   29    3 o   6.5727   2.0981  -0.4229   0.5887  -0.2474   0.7825  -0.6517   0.8936   6.6612   2.9517   6.4842   2.9826 0.1769948 4.196203 
1 1 1   13   29    4 o   81.970   0.6777   67.403   1.1078   68.035   1.5143   66.674   1.6251   82.392   0.9189   81.548   0.9964 0.8442307 1.355443 
1 1 1   13   29    5 o   18.805   1.5385   3.5851   0.5769   3.9269   0.8203   3.2506   0.8116   19.703   2.0817   17.907   2.2661 1.795607 3.077081 
1 1 1   13   29    6 o   23.220   1.2491   5.4447   0.5789   5.8376   0.8182   5.0509   0.8192   24.067   1.6999   22.373   1.8308 1.694124 2.498294 
1 1 1   13   29    7 o   31.397   0.9572   9.9137   0.5976   11.352   0.8584   8.5617   0.8324   33.616   1.2767   29.178   1.4264 4.438007 1.914303 
1 1 1   13   29    8 f   25.069   1.1958   6.3255   0.5991   6.5926   0.8692   6.0837   0.8268   25.572   1.6995   24.567   1.6828 1.004887 2.391686 
1 1 1   13   29    9 o   20.241   1.4429   4.1450   0.5836   4.1740   0.8436   4.1183   0.8082   20.304   2.0775   20.177   2.0029 0.1271000 2.885756 
1 1 1   13   29   10 o   60.721   0.7317   36.979   0.8885   37.531   1.2687   36.447   1.2447   61.166   1.0371   60.277   1.0325 0.8889580 1.463417 
1 1 1   13   29   11 o   30.901   1.0796   9.6201   0.6668   9.9888   0.9417   9.2493   0.9443   31.499   1.4948   30.302   1.5582 1.197245 2.159250 
1 1 1   13   29   12 o   26.242   1.1902   6.9550   0.6212   7.0292   0.8385   6.8647   0.9249   26.410   1.5875   26.074   1.7737 0.3358536 2.380330 
1 1 1   13   29   13 o   47.573   0.7818   22.695   0.7424   22.348   1.0147   23.096   1.0890   47.186   1.0752   47.959   1.1354 -0.7730560 1.563684 
1 1 1   13   29   14 o   50.882   0.7932   25.789   0.7898   25.022   1.0101   26.995   1.2669   49.937   1.0114   51.827   1.2222 -1.890427 1.586425 
1 1 1   13   29   15 f   8.8244   2.2011   0.6181   0.5096   0.1731   0.6940   1.1388   0.7508   7.1828   2.9699   10.466   3.2494 -3.283216 4.402120 
1 1 1   13   29   16 o   21.936   1.1488   4.8626   0.5038   4.9492   0.7081   4.7739   0.7170   22.137   1.5994   21.735   1.6494 0.4022274 2.297532 
1 1 1   13   29   17 o   6.6313   1.9841   0.0429   0.4576  -0.1171   0.6482   0.2019   0.6461   6.2322   2.7295   7.0304   2.8802 -0.7981935 3.968102 
1 1 1   13   29   18 o   25.178   0.9556   6.3766   0.4804   6.8992   0.6976   5.9051   0.6626   26.160   1.3334   24.196   1.3691 1.963264 1.911143 
1 1 1   13   29   19 o   10.821   1.9690   1.2613   0.4294   1.3361   0.6036   1.1848   0.6111   11.142   2.7269   10.500   2.8410 0.6421776 3.937901 
1 1 1   13   29   20 o   17.547   1.2017   3.1355   0.4196   2.7811   0.5943   3.4877   0.5924   16.540   1.7967   18.554   1.5963 -2.014360 2.403409 
1 1 1   13   29   21 o   39.858   0.6360   15.980   0.5060   16.385   0.6999   15.536   0.7325   40.395   0.8663   39.322   0.9314 1.073093 1.272014 
1 1 1   13   29   22 o   11.962   1.6414   1.5225   0.3786   1.4954   0.5296   1.5509   0.5415   11.852   2.3168   12.073   2.3257 -0.2206154 3.282745 
1 1 1   13   29   23 o   10.067   1.8120   1.0973   0.3667   1.1949   0.5193   1.0001   0.5181   10.513   2.5022   9.6214   2.6215 0.8919525 3.623990 
1 1 1   13   29   24 o   15.112   1.2195   2.3293   0.3683   2.2104   0.5102   2.4586   0.5321   14.708   1.7344   15.516   1.7148 -0.8076191 2.438933 
1 1 1   13   29   25 o   23.146   0.7794   5.4073   0.3603   5.0526   0.5046   5.7763   0.5147   22.367   1.1280   23.926   1.0757 -1.558987 1.558714 
1 1 1   13   29   26 o   6.7201   1.7812   0.3640   0.3268   0.4888   0.4689   0.2461   0.4557   7.2190   2.5708   6.2213   2.4662 0.9976563 3.562458 
1 1 1   13   29   27 o   26.556   0.6700   7.1131   0.3556   7.0183   0.5107   7.2023   0.4953   26.379   0.9680   26.733   0.9265 -0.3530407 1.339928 
1 1 1   13   29   28 o   17.509   0.9057   3.1179   0.3167   3.0933   0.4600   3.1401   0.4366   17.435   1.3192   17.584   1.2415 -0.1486034 1.811487 
1 1 1   13   29   29 o   18.992   0.8085   3.6406   0.3062   4.0006   0.4527   3.3370   0.4158   19.854   1.1402   18.131   1.1465 1.722767 1.616949 
1 1 1   13   29   30 f   22.068   0.6950   4.9260   0.3055   4.9814   0.4540   4.8801   0.4130   22.170   1.0238   21.966   0.9402 0.2037792 1.390035 
1 1 1   13   29   31 o   11.347   1.3289   1.3606   0.2923   1.6267   0.4299   1.1319   0.3986   12.498   1.7197   10.196   2.0266 2.301847 2.657891 
1 1 1   13   29   32 o   9.9349   1.4087   1.0747   0.2741   0.8985   0.3935   1.2410   0.3822   8.9825   2.2038   10.887   1.7552 -1.904668 2.817319 
1 1 1   13   29   33 f   10.759   1.1953   1.2143   0.2568   1.2101   0.3733   1.2180   0.3538   10.726   1.7400   10.791   1.6394 -0.6506348E-01 2.390650 
1 1 1   13   29   34 o   20.303   0.5602   4.1537   0.2270   4.4987   0.3337   3.8564   0.3097   21.085   0.7912   19.521   0.7932 1.563852 1.120349 
1 1 1   13   29   35 o   22.387   0.4903   5.0646   0.2186   5.0356   0.3239   5.0889   0.2963   22.317   0.7256   22.456   0.6597 -0.1390839 0.9806992 
1 1 1   13   29   36 o   11.618   0.8214   1.3983   0.1903   1.3125   0.2734   1.4790   0.2651   11.254   1.2146   11.983   1.1060 -0.7284718 1.642743 
1 1 1   13   29   37 o   10.296   0.8780   1.1021   0.1791   1.3209   0.2630   0.9126   0.2447   11.271   1.1665   9.3211   1.3126 1.949762 1.756060 
1 1 1   13   29   38 o   5.7766   1.3144   0.3730   0.1722   0.3789   0.2425   0.3670   0.2445   5.8131   1.8535   5.7400   1.8642 0.7306004E-01 2.628812 
1 1 1   13   29   39 o   10.460   0.7412   1.1357   0.1548   1.1961   0.2275   1.0838   0.2112   10.713   1.0620   10.208   1.0344 0.5045185 1.482485 
1 1 1   13   29   40 o   8.0849   0.8871   0.6968   0.1433   0.7281   0.2090   0.6690   0.1968   8.2512   1.2663   7.9187   1.2427 0.3324456 1.774216 
1 1 1   13   29   41 f   5.7075   1.1195   0.3840   0.1379   0.2545   0.2029   0.4952   0.1879   4.8253   1.6937   6.5897   1.4643 -1.764360 2.238950 
1 1 1   13   29   42 o   3.6814   1.0726   0.0831   0.1274   0.0652   0.1923   0.0970   0.1701   3.6709   1.5430   3.6919   1.4903 -0.2102256E-01 2.145188 
1 1 1   13   29   43 o   8.8419   0.6665   0.8241   0.1176   0.8355   0.1724   0.8142   0.1609   8.8855   0.9699   8.7984   0.9145 0.8705902E-01 1.333049 
1 1 1   13   29   44 o   6.4236   0.8883   0.4687   0.1100   0.4667   0.1526   0.4709   0.1587   6.4228   1.2316   6.4244   1.2803 -0.1554012E-02 1.776568 
1 1 1   13   29   45 o   6.1464   0.8731   0.4357   0.1035   0.4408   0.1420   0.4300   0.1511   6.2183   1.1843   6.0745   1.2831 0.1437945 1.746154 
1 1 1   13   29   46 o   3.1953   0.9192   0.0793   0.0922   0.0664   0.1305   0.0921   0.1303   3.1144   1.2877   3.2762   1.3120 -0.1617761 1.838394 
1 1 1   13   29   47 f   5.4220   0.7962   0.3460   0.0852   0.2516   0.1193   0.4444   0.1218   4.5156   1.2685   6.3284   0.9626 -1.812802 1.592372 
1 1 1   13   29   48 o   5.6978   0.6734   0.3698   0.0735   0.4074   0.0991   0.3240   0.1094   6.1380   0.8072   5.2576   1.0780 0.8804760 1.346706 
1 1 1   13   29   49 o   8.7634   0.4113   0.8039   0.0716   0.7603   0.1055   0.8412   0.0976   8.5185   0.6191   9.0084   0.5418 -0.4899454 0.8226907 
1 1 1   13   29   50 o   3.2640   0.8254   0.1173   0.0694   0.1482   0.0973   0.0854   0.0990   3.5437   1.1761   2.9843   1.1583 0.5594404 1.650711 
1 1 1   13   29   51 o   2.1356   0.6895  -0.0390   0.0661  -0.0143   0.0917  -0.0657   0.0953   2.2401   1.0001   2.0312   0.9495 0.2089076 1.379090 
1 1 1   13   29   52 o   3.2161   0.7785   0.1158   0.0610   0.1413   0.0860   0.0900   0.0865   3.4732   1.1037   2.9589   1.0981 0.5143330 1.556940 
1 1 1   13   29   53 o   2.4268   0.7115   0.0233   0.0584  -0.0179   0.0799   0.0706   0.0856   2.0761   0.9301   2.7774   1.0769 -0.7012618 1.422982 
1 1 1   13   29   54 o   3.9980   0.6596   0.1807   0.0515   0.2036   0.0788   0.1637   0.0680   4.2082   0.9574   3.7878   0.9075 0.4204218 1.319167 
1 1 1   13   29   55 o   2.3320   0.6657   0.0275   0.0500  -0.0120   0.0691   0.0710   0.0725   1.9681   0.8739   2.6958   1.0043 -0.7277497 1.331307 
1 1 1   13   29   56 o   1.8713   0.5941  -0.0424   0.0502   0.0219   0.0681  -0.1192   0.0744   2.2052   0.9221   1.5374   0.7492 0.6677990 1.188109 
1 1 1   13   29   57 o   4.3309   0.4941   0.2035   0.0407   0.2613   0.0584   0.1489   0.0567   5.0073   0.5827   3.6545   0.7980 1.352761 0.9881160 
1 1 1   13   29   58 o   2.7659   0.6932   0.0794   0.0478   0.0880   0.0726   0.0727   0.0636   2.8720   1.0127   2.6598   0.9469 0.2122550 1.386437 
1 1 1   13   30    0 o   19.510   1.5971   3.9881   0.8613   3.9881   0.8613   3.9881   0.8613   19.510   2.2587   19.510   2.2587 0.000000 0.000000 
1 1 1   13   30    1 o   38.450   0.7765   14.836   0.5969   14.568   0.8318   15.120   0.8571   38.093   1.0918   38.807   1.1044 -0.7138786 1.552908 
1 1 1   13   30    2 o   29.032   0.9426   8.4837   0.5469   8.6602   0.7635   8.2977   0.7836   29.346   1.3009   28.717   1.3644 0.6287746 1.885209 
1 1 1   13   30    3 o   44.105   0.6991   19.526   0.6163   19.829   0.8600   19.206   0.8835   44.460   0.9672   43.750   1.0098 0.7099266 1.398257 
1 1 1   13   30    4 o   41.661   0.7652   17.414   0.6372   16.664   0.8895   18.204   0.9133   40.739   1.0917   42.583   1.0724 -1.843765 1.530315 
1 1 1   13   30    5 o   22.297   1.1909   5.0344   0.5292   5.2340   0.7285   4.8113   0.7701   22.777   1.5993   21.817   1.7649 0.9600201 2.381720 
1 1 1   13   30    6 o   25.927   1.0021   6.7722   0.5194   7.0386   0.7358   6.5075   0.7333   26.439   1.3914   25.416   1.4425 1.023569 2.004245 
1 1 1   13   30    7 o   13.175   1.9012   1.8338   0.4924   1.2691   0.6875   2.4285   0.7055   10.914   3.0390   15.435   2.2854 -4.521637 3.802410 
1 1 1   13   30    8 o   20.946   1.1757   4.4402   0.4917   4.6947   0.6922   4.1809   0.6987   21.561   1.6052   20.332   1.7182 1.228643 2.351398 
1 1 1   13   30    9 o   48.882   0.6333   23.968   0.6191   24.292   0.8816   23.653   0.8695   49.208   0.8958   48.556   0.8954 0.6518364 1.266582 
1 1 1   13   30   10 o   45.734   0.6568   20.992   0.6007   20.640   0.8472   21.347   0.8517   45.347   0.9341   46.120   0.9234 -0.7721748 1.313502 
1 1 1   13   30   11 o   44.458   0.6554   19.841   0.5828   20.013   0.8261   19.670   0.8222   44.650   0.9251   44.266   0.9287 0.3838768 1.310836 
1 1 1   13   30   12 o   28.706   0.8516   8.2850   0.4886   7.9020   0.6776   8.6997   0.7051   28.015   1.2094   29.397   1.1993 -1.381731 1.703233 
1 1 1   13   30   13 o   12.745   1.8605   1.7391   0.4667   1.2277   0.6622   2.2436   0.6578   10.687   2.9848   14.802   2.2219 -4.114999 3.721036 
1 1 1   13   30   14 o   14.917   1.5450   2.2847   0.4596   2.1414   0.6598   2.4199   0.6407   14.445   2.2837   15.389   2.0816 -0.9437408 3.090068 
1 1 1   13   30   15 o   12.415   2.0284   1.6623   0.4961   1.3563   0.6876   1.9946   0.7165   11.187   3.0076   13.643   2.7225 -2.455350 4.056772 
1 1 1   13   30   16 o   20.362   1.2381   4.2158   0.5041   4.1976   0.7036   4.2350   0.7225   20.320   1.7313   20.403   1.7705 -0.8277512E-01 2.476296 
1 1 1   13   30   17 o   28.924   0.8850   8.4092   0.5080   8.1792   0.6739   8.7121   0.7733   28.482   1.1830   29.366   1.3167 -0.8843155 1.770096 
1 1 1   13   30   18 o   29.021   0.8767   8.4890   0.5081   8.2237   0.6968   8.7904   0.7426   28.542   1.2206   29.500   1.2587 -0.9580822 1.753307 
1 1 1   13   30   19 o   39.968   0.7052   15.949   0.5578   15.208   0.7304   16.985   0.8638   38.879   0.9393   41.057   1.0520 -2.177830 1.410348 
1 1 1   13   30   20 f   19.886   1.0444   4.0215   0.4148   3.7725   0.5859   4.2716   0.5873   19.259   1.5211   20.513   1.4315 -1.254156 2.088709 
1 1 1   13   30   21 o   16.924   1.1166   2.9205   0.3777   2.8082   0.5322   3.0345   0.5362   16.591   1.6040   17.257   1.5537 -0.6662560 2.233107 
1 1 1   13   30   22 o   16.744   1.0403   2.8543   0.3483   2.8718   0.4921   2.8368   0.4932   16.796   1.4648   16.691   1.4775 0.1053238 2.080552 
1 1 1   13   30   23 o   10.921   1.6083   1.2850   0.3396   1.3959   0.4952   1.1866   0.4667   11.382   2.2555   10.460   2.2934 0.9220562 3.216687 
1 1 1   13   30   24 o   22.179   0.7784   4.9728   0.3451   5.0811   0.4989   4.8735   0.4778   22.407   1.1132   21.950   1.0884 0.4568977 1.556898 
1 1 1   13   30   25 o   15.278   1.0205   2.3749   0.3111   2.5942   0.4584   2.1878   0.4235   15.930   1.4389   14.627   1.4475 1.302872 2.041052 
1 1 1   13   30   26 o   12.368   1.2882   1.6172   0.2991   2.2032   0.4385   1.1072   0.4091   14.646   1.4969   10.090   2.0970 4.556293 2.576412 
1 1 1   13   30   27 o   23.754   0.6812   5.7154   0.3234   5.5449   0.4606   5.8812   0.4543   23.398   0.9843   24.110   0.9421 -0.7118835 1.362495 
1 1 1   13   30   28 o   7.2189   1.6537   0.5168   0.2846   0.8073   0.4234   0.2771   0.3845   8.5090   2.3899   5.9287   2.2862 2.580348 3.307346 
1 1 1   13   30   29 o   16.571   0.8899   2.8160   0.2936   2.7772   0.4344   2.8487   0.3984   16.446   1.3206   16.696   1.1931 -0.2502918 1.779769 
1 1 1   13   30   30 o   16.127   0.7456   2.6462   0.2400   2.8806   0.3461   2.4290   0.3332   16.821   1.0286   15.432   1.0796 1.388634 1.491165 
1 1 1   13   30   31 o   18.306   0.6390   3.4035   0.2338   3.3761   0.3364   3.4291   0.3252   18.229   0.9227   18.383   0.8844 -0.1542892 1.278060 
1 1 1   13   30   32 o   10.512   1.0223   1.1533   0.2147   1.1209   0.3068   1.1844   0.3007   10.357   1.4812   10.668   1.4093 -0.3108587 2.044514 
1 1 1   13   30   33 o   8.6535   1.1755   0.8167   0.1983   0.7108   0.2866   0.9138   0.2746   7.9813   1.8331   9.3256   1.4722 -1.344261 2.351068 
1 1 1   13   30   34 o   4.6887   1.3137   0.1415   0.1877   0.2625   0.2706   0.0292   0.2607   5.2505   1.9437   4.1268   1.7679 1.123669 2.627448 
1 1 1   13   30   35 o   7.1013   1.2579   0.5733   0.1777   0.5850   0.2653   0.5637   0.2394   7.1426   1.8446   7.0600   1.7108 0.8257294E-01 2.515827 
1 1 1   13   30   36 o   9.9819   0.8346   1.0454   0.1661   1.0397   0.2438   1.0503   0.2270   9.9379   1.2267   10.026   1.1319 -0.8811665E-01 1.669111 
1 1 1   13   30   37 o   4.7187   1.2156   0.2092   0.1524   0.3173   0.2241   0.1162   0.2079   5.3372   1.7849   4.1002   1.6508 1.237041 2.431212 
1 1 1   13   30   38 o   3.5055   1.0635  -0.0264   0.1428   0.1379   0.2043  -0.1834   0.1997   4.1628   1.6508   2.8483   1.3412 1.314512 2.126946 
1 1 1   13   30   39 o   12.897   0.5227   1.7076   0.1347   1.7632   0.1955   1.6573   0.1858   13.093   0.7468   12.701   0.7315 0.3921423 1.045325 
1 1 1   13   30   40 o   4.3675   1.1039   0.2002   0.1246   0.1344   0.1793   0.2617   0.1733   3.9514   1.5529   4.7836   1.5692 -0.8321872 2.207736 
1 1 1   13   30   41 o   3.1047   0.9793  -0.0253   0.1232  -0.0615   0.1885   0.0018   0.1628   3.0841   1.4014   3.1252   1.3683 -0.4114175E-01 1.958640 
1 1 1   13   30   42 o   9.0617   0.6223   0.8604   0.1120   0.9153   0.1706   0.8188   0.1484   9.2931   0.9180   8.8304   0.8403 0.4627237 1.244553 
1 1 1   13   30   43 o   3.3428   0.9677   0.0738   0.1042   0.1277   0.1514   0.0252   0.1438   3.6637   1.4300   3.0218   1.3041 0.6418834 1.935344 
1 1 1   13   30   44 o   6.1095   0.7922   0.4253   0.0944   0.3700   0.1319   0.4834   0.1351   5.6033   1.2115   6.6156   1.0211 -1.012256 1.584403 
1 1 1   13   30   45 o   9.6454   0.4616   0.9741   0.0888   0.8863   0.1220   1.0733   0.1297   9.1757   0.6646   10.115   0.6410 -0.9394073 0.9232951 
1 1 1   13   30   46 o   2.3552   0.7671  -0.0570   0.0847  -0.0170   0.1202  -0.0963   0.1193   2.5220   1.1350   2.1885   1.0323 0.3335464 1.534265 
1 1 1   13   30   47 o   3.2904   0.8207   0.1007   0.0759   0.2080   0.1086  -0.0017   0.1061   4.1167   1.2273   2.4642   1.0900 1.652534 1.641452 
1 1 1   13   30   48 f   4.0609   0.7682   0.1935   0.0703   0.0859   0.0987   0.3042   0.1001   2.9863   1.1570   5.1354   1.0109 -2.149138 1.536424 
1 1 1   13   30   49 o   6.5403   0.4619   0.4493   0.0603   0.4337   0.0818   0.4677   0.0891   6.4250   0.6368   6.6556   0.6693 -0.2306137 0.9238328 
1 1 1   13   30   50 o   2.7959   0.7611   0.0709   0.0614   0.0979   0.0838   0.0396   0.0902   3.0221   1.0858   2.5698   1.0669 0.4522378 1.522275 
1 1 1   13   30   51 o   2.6264   0.7342   0.0560   0.0570   0.0448   0.0769   0.0697   0.0848   2.4883   1.0032   2.7645   1.0722 -0.2762034 1.468376 
1 1 1   13   30   52 f   3.0833   0.7254   0.1042   0.0560   0.1506   0.0756   0.0480   0.0833   3.5946   1.0103   2.5720   1.0411 1.022536 1.450763 
1 1 1   13   30   53 o   3.0312   0.7131   0.1021   0.0517   0.1266   0.0707   0.0740   0.0757   3.3164   0.9910   2.7461   1.0257 0.5702205 1.426202 
1 1 1   13   30   54 o   2.0989   0.6507  -0.0022   0.0522  -0.0064   0.0735   0.0020   0.0743   2.0657   0.9113   2.1321   0.9290 -0.6634378E-01 1.301338 
1 1 1   13   30   55 o   2.3549   0.6609   0.0392   0.0472   0.0168   0.0665   0.0619   0.0671   2.1437   0.9044   2.5660   0.9640 -0.4223430 1.321865 
1 1 1   13   30   56 o   2.5171   0.6656   0.0469   0.0478   0.0026   0.0640   0.1028   0.0718   2.0003   0.8667   3.0340   1.0103 -1.033713 1.331107 
1 1 1   13   31    0 o   64.097   0.5769   41.173   1.0455   41.173   1.0455   41.173   1.0455   64.097   0.8158   64.097   0.8158 0.000000 0.000000 
1 1 1   13   31    1 o   48.066   0.6632   23.264   0.6327   22.707   0.9489   23.710   0.8490   47.533   0.9981   48.599   0.8735 -1.066071 1.326334 
1 1 1   13   31    2 o   19.740   1.2088   3.9810   0.4737   3.6381   0.6927   4.2823   0.6493   18.915   1.8310   20.565   1.5787 -1.650341 2.417599 
1 1 1   13   31    3 o   27.894   0.8571   7.8442   0.4772   8.4690   0.6784   7.2323   0.6713   29.001   1.1696   26.786   1.2531 2.214506 1.714113 
1 1 1   13   31    4 o   23.808   0.9623   5.7204   0.4581   5.5040   0.6423   5.9443   0.6534   23.348   1.3755   24.268   1.3462 -0.9207821 1.924662 
1 1 1   13   31    5 o   65.484   0.5829   43.056   0.7620   43.437   1.0498   42.631   1.1080   65.798   0.7977   65.170   0.8500 0.6282654 1.165725 
1 1 1   13   31    6 o   11.481   1.9230   1.4221   0.4353   1.4676   0.6126   1.3758   0.6186   11.676   2.6786   11.286   2.7598 0.3895283 3.845999 
1 1 1   13   31    7 o   24.150   0.9169   5.8889   0.4425   6.1748   0.6256   5.6027   0.6259   24.743   1.2642   23.558   1.3284 1.184460 1.833818 
1 1 1   13   31    8 o   34.140   0.6965   11.707   0.4752   11.087   0.6621   12.366   0.6826   33.206   0.9969   35.074   0.9730 -1.867958 1.393058 
1 1 1   13   31    9 f   19.493   1.0683   3.8504   0.4161   3.6533   0.5859   4.0511   0.5912   18.984   1.5431   20.002   1.4778 -1.017981 2.136540 
1 1 1   13   31   10 o   37.569   0.6382   14.184   0.4795   14.511   0.6793   13.859   0.6769   38.003   0.8938   37.136   0.9113 0.8670082 1.276466 
1 1 1   13   31   11 o   22.505   0.9177   5.1218   0.4127   5.3085   0.5808   4.9313   0.5867   22.926   1.2666   22.085   1.3282 0.8405533 1.835356 
1 1 1   13   31   12 o   19.378   1.0243   3.7967   0.3964   3.5609   0.5454   4.0608   0.5772   18.740   1.4553   20.015   1.4418 -1.274979 2.048550 
1 1 1   13   31   13 o   12.663   1.4942   1.6740   0.3708   1.6017   0.5187   1.7495   0.5303   12.283   2.1902   13.042   2.0331 -0.7587996 2.988428 
1 1 1   13   31   14 o   11.442   1.6460   1.3985   0.3699   1.8110   0.5287   1.0031   0.5177   13.268   1.9924   9.6159   2.6207 3.652094 3.292033 
1 1 1   13   31   15 f   18.411   1.0063   3.4383   0.3703   3.3532   0.5116   3.5319   0.5365   18.176   1.4074   18.647   1.4387 -0.4716778 2.012588 
1 1 1   13   31   16 o   13.171   1.3666   1.7861   0.3595   1.7803   0.4948   1.7925   0.5230   13.159   1.8802   13.184   1.9837 -0.2480316E-01 2.733146 
1 1 1   13   31   17 o   22.680   0.7950   5.1974   0.3606   5.1578   0.5047   5.2387   0.5153   22.593   1.1170   22.767   1.1316 -0.1735096 1.589999 
1 1 1   13   31   18 o   25.703   0.7708   6.6389   0.3945   7.0544   0.5918   6.3066   0.5293   26.415   1.1202   24.990   1.0590 1.424679 1.541544 
1 1 1   13   31   19 o   15.476   1.1774   2.4743   0.3614   2.2766   0.5321   2.6436   0.4924   14.868   1.7895   16.085   1.5306 -1.216508 2.354826 
1 1 1   13   31   20 o   13.610   1.7279   2.0128   0.4441   1.9088   0.7159   2.0779   0.5663   13.087   2.8158   14.133   2.0035 -1.045907 3.455824 
1 1 1   13   31   21 o   19.933   1.0801   4.0799   0.4300   4.2868   0.6047   3.8683   0.6116   20.461   1.4778   19.405   1.5757 1.055445 2.160290 
1 1 1   13   31   22 o   14.564   1.3439   2.2407   0.3860   2.4776   0.5252   1.9625   0.5692   15.473   1.6971   13.655   2.0843 1.818255 2.687805 
1 1 1   13   31   23 o   6.6718   1.9322   0.2402   0.4195   0.4404   0.5290  -0.0988   0.6886   7.0986   2.6968   6.2451   2.7679 0.8535604 3.864422 
1 1 1   13   31   24 o   22.169   0.9643   5.0268   0.4169   4.9745   0.5326   5.1096   0.6699   22.081   1.2060   22.256   1.5050 -0.1749249 1.928572 
1 1 1   13   31   25 o   13.169   1.2142   1.8194   0.3179   1.9766   0.4413   1.6499   0.4583   13.800   1.5991   12.538   1.8275 1.261826 2.428353 
1 1 1   13   31   26 o   14.776   0.8844   2.2461   0.2597   1.9537   0.3663   2.5417   0.3682   13.783   1.3288   15.770   1.1675 -1.987648 1.768818 
1 1 1   13   31   27 o   15.379   0.7781   2.4215   0.2386   2.6122   0.3359   2.2271   0.3391   16.007   1.0492   14.752   1.1494 1.254982 1.556249 
1 1 1   13   31   28 o   5.6220   1.4533   0.2781   0.2208   0.1268   0.3147   0.4246   0.3098   4.9165   2.0115   6.3274   2.0982 -1.410892 2.906658 
1 1 1   13   31   29 o   19.613   0.5890   3.9029   0.2306   3.8926   0.3360   3.9121   0.3171   19.580   0.8581   19.646   0.8069 -0.6627655E-01 1.177905 
1 1 1   13   31   30 o   37.420   0.3847   14.094   0.2878   13.795   0.4020   14.409   0.4122   37.013   0.5431   37.827   0.5449 -0.8141670 0.7693083 
1 1 1   13   31   31 o   8.6457   1.1454   0.8218   0.1907   0.8386   0.2734   0.8060   0.2661   8.7302   1.6265   8.5613   1.6133 0.1688709 2.290899 
1 1 1   13   31   32 o   4.9769   1.3145   0.2190   0.1806   0.3286   0.2575   0.1129   0.2534   5.5453   1.9118   4.4084   1.8046 1.136844 2.628973 
1 1 1   13   31   33 o   10.603   0.8381   1.1634   0.1762   1.4006   0.2647   0.9746   0.2361   11.579   1.1428   9.6276   1.2262 1.951238 1.676202 
1 1 1   13   31   34 o   3.9725   1.2127  -0.0058   0.1770   0.1376   0.2741  -0.1083   0.2319   4.5722   1.8750   3.3728   1.5384 1.199409 2.425303 
1 1 1   13   31   35 o   4.6758   1.2428   0.2131   0.1577   0.2076   0.2286   0.2181   0.2179   4.6655   1.7727   4.6862   1.7422 -0.2075863E-01 2.485554 
1 1 1   13   31   36 o   3.9761   1.1260   0.1055   0.1409   0.0046   0.2055   0.1951   0.1935   3.5255   1.5404   4.4267   1.6427 -0.9011979 2.251972 
1 1 1   13   31   37 o   3.2006   1.0164  -0.0515   0.1366  -0.1038   0.1929   0.0010   0.1934   3.0036   1.3833   3.3976   1.4895 -0.3940284 2.032752 
1 1 1   13   31   38 o   12.751   0.5126   1.6899   0.1295   1.5471   0.1909   1.8117   0.1763   12.216   0.7815   13.285   0.6636 -1.069191 1.025278 
1 1 1   13   31   39 o   7.5376   0.8086   0.6160   0.1218   0.6422   0.1773   0.5926   0.1676   7.6840   1.1534   7.3913   1.1335 0.2926049 1.617123 
1 1 1   13   31   40 o   6.9680   0.8602   0.5611   0.1135   0.4067   0.1650   0.7000   0.1565   5.8477   1.4227   8.0882   0.9673 -2.240464 1.720340 
1 1 1   13   31   41 o   4.5422   1.0190   0.2484   0.1060   0.1917   0.1498   0.3054   0.1501   4.0862   1.4531   4.9982   1.4290 -0.9120121 2.038081 
1 1 1   13   31   42 o   4.8575   0.9904   0.2945   0.1015   0.3068   0.1447   0.2824   0.1424   4.9573   1.3988   4.7578   1.4025 0.1994748 1.980769 
1 1 1   13   31   43 o   3.5273   0.9321   0.1305   0.0927   0.2070   0.1323   0.0568   0.1299   4.0639   1.3711   2.9907   1.2631 1.073220 1.864229 
1 1 1   13   31   44 o   4.7913   0.8769   0.2828   0.0848   0.2667   0.1186   0.2997   0.1213   4.6421   1.2497   4.9405   1.2305 -0.2984257 1.753835 
1 1 1   13   31   45 o   6.2035   0.7001   0.4387   0.0836   0.3675   0.1191   0.5078   0.1174   5.5890   1.1044   6.8181   0.8607 -1.229168 1.400210 
1 1 1   13   31   46 f   3.4072   0.8589   0.1294   0.0742   0.1001   0.1004   0.1645   0.1101   3.1139   1.1773   3.7006   1.2510 -0.5867262 1.717832 
1 1 1   13   31   47 o   2.2924   0.7272  -0.0484   0.0737  -0.1396   0.1041   0.0431   0.1044   1.8697   0.9047   2.7151   1.1388 -0.8453889 1.454453 
1 1 1   13   31   48 o   6.1319   0.5214   0.4031   0.0636   0.3761   0.0924   0.4275   0.0877   5.9121   0.7813   6.3518   0.6907 -0.4396958 1.042868 
1 1 1   13   31   49 o   3.9338   0.7501   0.1830   0.0605   0.1723   0.0869   0.1930   0.0842   3.8119   1.0863   4.0558   1.0348 -0.2439208 1.500275 
1 1 1   13   31   50 o   3.9318   0.6692   0.1800   0.0524   0.2083   0.0716   0.1474   0.0768   4.3089   0.8612   3.5546   1.0244 0.7542686 1.338305 
1 1 1   13   31   51 o   2.2260   0.6623   0.0158   0.0513   0.0448   0.0717  -0.0147   0.0735   2.4404   0.9749   2.0115   0.8969 0.4289134 1.324672 
1 1 1   13   31   52 o   2.4946   0.6796   0.0531   0.0485   0.0704   0.0680   0.0351   0.0692   2.6607   0.9756   2.3284   0.9464 0.3322699 1.359222 
1 1 1   13   31   53 o   3.2254   0.6451   0.1193   0.0445   0.1454   0.0611   0.0900   0.0649   3.5847   0.8616   2.8662   0.9603 0.7184908 1.290119 
1 1 1   13   31   54 o   4.7877   0.3799   0.2394   0.0360   0.2557   0.0488   0.2198   0.0534   4.9832   0.4894   4.5922   0.5813 0.3909802 0.7598444 
1 1 1   13   32    0 o   33.785   0.6639   11.477   0.6333   11.477   0.6333   11.477   0.6333   33.785   0.9389   33.785   0.9389 0.000000 0.000000 
1 1 1   13   32    1 o   44.417   0.5682   19.807   0.5045   19.357   0.7002   20.292   0.7276   43.895   0.7976   44.940   0.8095 -1.045029 1.136432 
1 1 1   13   32    2 o   34.645   0.7073   12.184   0.4845   11.373   0.7279   12.829   0.6492   33.580   1.0838   35.710   0.9091 -2.129642 1.414591 
1 1 1   13   32    3 o   43.127   0.5901   18.719   0.5080   18.275   0.7372   19.121   0.7010   42.632   0.8646   43.623   0.8035 -0.9918747 1.180292 
1 1 1   13   32    4 o   12.134   1.5684   1.5536   0.3716   1.4122   0.5258   1.6946   0.5251   11.450   2.3757   12.819   2.0481 -1.368484 3.136734 
1 1 1   13   32    5 f   31.465   0.6871   9.9719   0.4323   10.033   0.6077   9.9090   0.6151   31.565   0.9627   31.365   0.9806 0.2002449 1.374198 
1 1 1   13   32    6 o   41.952   0.5885   17.727   0.4923   18.200   0.6763   17.194   0.7181   42.558   0.7946   41.346   0.8683 1.212185 1.177020 
1 1 1   13   32    7 o   7.8395   1.8913   0.6099   0.3572   0.6818   0.5049   0.5378   0.5054   8.1423   2.6788   7.5367   2.6705 0.6056275 3.782529 
1 1 1   13   32    8 o   24.539   0.7804   6.0759   0.3828   5.8570   0.5337   6.3079   0.5494   24.083   1.1081   24.995   1.0991 -0.9118156 1.560732 
1 1 1   13   32    9 o   19.458   0.9367   3.8456   0.3630   4.2953   0.5179   3.4113   0.5089   20.592   1.2575   18.325   1.3886 2.266689 1.873359 
1 1 1   13   32   10 f   25.251   0.7444   6.4311   0.3758   6.1772   0.5240   6.7000   0.5392   24.737   1.0591   25.765   1.0464 -1.028488 1.488807 
1 1 1   13   32   11 o   27.709   0.6880   7.7365   0.3811   7.3934   0.5322   8.0976   0.5459   27.077   0.9828   28.342   0.9631 -1.264883 1.375989 
1 1 1   13   32   12 o   6.3874   1.7715   0.2835   0.3294   0.2833   0.4672   0.2838   0.4645   6.3921   2.5085   6.3827   2.5021 0.9471893E-02 3.543017 
1 1 1   13   32   13 o   20.934   0.8099   4.4351   0.3390   4.3207   0.4750   4.5539   0.4840   20.658   1.1498   21.210   1.1409 -0.5522442 1.619731 
1 1 1   13   32   14 o   22.332   0.7526   5.0431   0.3361   5.0160   0.4762   5.0699   0.4745   22.271   1.0692   22.392   1.0595 -0.1215439 1.505175 
1 1 1   13   32   15 o   6.8393   1.7714   0.4231   0.3186   0.3534   0.4655   0.4845   0.4370   6.6171   2.5250   7.0615   2.4852 -0.4443231 3.542870 
1 1 1   13   32   16 o   19.931   0.8264   4.0351   0.3293   3.9493   0.4683   4.1191   0.4632   19.716   1.1875   20.146   1.1496 -0.4293766 1.652827 
1 1 1   13   32   17 o   13.306   1.1750   1.8289   0.3124   1.9294   0.4470   1.7329   0.4369   13.670   1.6349   12.942   1.6880 0.7282438 2.349939 
1 1 1   13   32   18 f   11.496   1.5567   1.4347   0.3457   1.3744   0.5301   1.4794   0.4560   11.108   2.4517   11.883   1.9188 -0.7744923 3.113346 
1 1 1   13   32   19 o   18.063   0.8906   3.3280   0.3215   3.5301   0.4647   3.1425   0.4451   18.591   1.2498   17.536   1.2692 1.055809 1.781294 
1 1 1   13   32   20 o   17.397   0.9469   3.0905   0.3286   3.2975   0.4866   2.9169   0.4455   17.924   1.3574   16.870   1.3205 1.054377 1.893749 
1 1 1   13   32   21 o   29.756   0.5893   8.9265   0.3497   9.2152   0.5173   8.6835   0.4746   30.189   0.8568   29.323   0.8093 0.8664341 1.178573 
1 1 1   13   32   22 o   15.738   0.8398   2.5393   0.2635   2.7548   0.3719   2.3218   0.3735   16.427   1.1319   15.050   1.2410 1.377285 1.679644 
1 1 1   13   32   23 o   16.610   0.8219   2.8101   0.2723   3.0220   0.4043   2.6345   0.3682   17.175   1.1771   16.046   1.1475 1.129351 1.643867 
1 1 1   13   32   24 o   12.288   1.0280   1.5583   0.2517   1.7330   0.3753   1.4155   0.3392   12.909   1.4536   11.666   1.4540 1.242327 2.055953 
1 1 1   13   32   25 o   18.153   0.8042   3.3979   0.2904   3.1539   0.4223   3.6169   0.4001   17.503   1.2064   18.804   1.0638 -1.300550 1.608429 
1 1 1   13   32   26 o   15.638   0.9460   2.5480   0.2942   2.2309   0.4133   2.8737   0.4189   14.615   1.4141   16.662   1.2570 -2.047009 1.892066 
1 1 1   13   32   27 o   9.7412   1.4005   1.0498   0.2610   0.9241   0.3398   1.2308   0.4077   9.0499   1.9338   10.433   2.0263 -1.382740 2.800937 
1 1 1   13   32   28 o   25.039   0.5874   6.4230   0.2902   6.5864   0.3836   6.2041   0.4439   25.456   0.7534   24.621   0.9014 0.8350887 1.174797 
1 1 1   13   32   29 f   8.0598   1.3708   0.7573   0.2183   0.8123   0.2949   0.6906   0.3247   8.4573   1.7976   7.6622   2.0700 0.7951431 2.741540 
1 1 1   13   32   30 o   4.2302   1.3013   0.0182   0.2049   0.0173   0.2779   0.0192   0.3033   4.1485   1.8020   4.3118   1.8778 -0.1632390 2.602561 
1 1 1   13   32   31 o   21.216   0.4808   4.5850   0.2039   4.7507   0.2867   4.4156   0.2900   21.613   0.6632   20.819   0.6964 0.7940254 0.9616875 
1 1 1   13   32   32 o   6.7215   1.2202   0.5297   0.1708   0.7089   0.2425   0.3533   0.2406   7.8896   1.5927   5.5533   1.8490 2.336359 2.440418 
1 1 1   13   32   33 o   7.5702   1.1587   0.6549   0.1687   0.7474   0.2618   0.5892   0.2207   7.9995   1.6888   7.1410   1.5870 0.8585820 2.317461 
1 1 1   13   32   34 o   6.7527   1.1057   0.5313   0.1474   0.6369   0.2118   0.4321   0.2052   7.4681   1.4702   6.0372   1.6520 1.430901 2.211451 
1 1 1   13   32   35 o   10.933   0.6450   1.2586   0.1404   1.3441   0.1945   1.1656   0.2028   11.352   0.8567   10.514   0.9645 0.8384323 1.289985 
1 1 1   13   32   36 o   4.3807   1.1672   0.1998   0.1408   0.2379   0.1850   0.1473   0.2172   4.5916   1.6170   4.1698   1.6837 0.4218340 2.334397 
1 1 1   13   32   37 o   8.6356   0.7020   0.7980   0.1210   0.7881   0.1755   0.8070   0.1671   8.5661   1.0244   8.7052   0.9599 -0.1390667 1.403911 
1 1 1   13   32   38 o   7.1760   0.7736   0.5658   0.1108   0.5456   0.1592   0.5848   0.1544   7.0286   1.1328   7.3233   1.0539 -0.2946401 1.547246 
1 1 1   13   32   39 o   6.4889   0.8282   0.4834   0.1046   0.4429   0.1510   0.5206   0.1449   6.1177   1.2762   6.8600   1.0559 -0.7422895 1.656391 
1 1 1   13   32   40 o   5.7280   0.8603   0.3904   0.0957   0.4511   0.1391   0.3359   0.1318   6.2005   1.1644   5.2555   1.2668 0.9450307 1.720676 
1 1 1   13   32   41 o   6.3380   0.7358   0.4610   0.0907   0.4351   0.1316   0.4846   0.1253   6.0758   1.1250   6.6002   0.9489 -0.5244145 1.471691 
1 1 1   13   32   42 o   6.4246   0.6819   0.4592   0.0874   0.4798   0.1294   0.4419   0.1184   6.5387   0.9898   6.3104   0.9383 0.2283573 1.363856 
1 1 1   13   32   43 o   3.9112   0.8796   0.1859   0.0820   0.1102   0.1192   0.2539   0.1129   3.2732   1.2706   4.5493   1.2167 -1.276100 1.759191 
1 1 1   13   32   44 o   3.8297   0.8275   0.1757   0.0695   0.2013   0.1004   0.1522   0.0964   4.0758   1.1697   3.5835   1.1708 0.4922891 1.654974 
1 1 1   13   32   45 f   7.7091   0.4020   0.6183   0.0620   0.6220   0.0869   0.6146   0.0884   7.7356   0.5619   7.6827   0.5750 0.5296421E-01 0.8039719 
1 1 1   13   32   46 o   2.6653   0.7319   0.0442   0.0620   0.1179   0.0863  -0.0345   0.0891   3.2286   1.1071   2.1021   0.9574 1.126461 1.463704 
1 1 1   13   32   47 o   2.5431   0.7260   0.0467   0.0571   0.0596   0.0809   0.0338   0.0807   2.6493   1.0427   2.4368   1.0105 0.2125392 1.452008 
1 1 1   13   32   48 o   3.3204   0.7200   0.1273   0.0523   0.1250   0.0738   0.1296   0.0743   3.2933   1.0179   3.3474   1.0185 -0.5414629E-01 1.439983 
1 1 1   13   32   49 f   3.6807   0.6287   0.1511   0.0504   0.0719   0.0704   0.2342   0.0721   2.6920   0.9924   4.6694   0.7722 -1.977430 1.257446 
1 1 1   13   32   50 o   5.9081   0.3633   0.3612   0.0427   0.3678   0.0581   0.3533   0.0631   5.9773   0.4861   5.8389   0.5401 0.1384239 0.7266616 
1 1 1   13   32   51 o   2.6113   0.6622   0.0693   0.0440   0.0759   0.0595   0.0612   0.0655   2.6761   0.9192   2.5465   0.9535 0.1296744 1.324431 
1 1 1   13   32   52 o   2.8370   0.6212   0.0893   0.0388   0.0854   0.0533   0.0936   0.0566   2.7791   0.8659   2.8950   0.8909 -0.1158457 1.242428 
1 1 1   13   33    0 o   20.591   0.8763   4.3179   0.5065   4.3179   0.5065   4.3179   0.5065   20.591   1.2392   20.591   1.2392 0.000000 0.000000 
1 1 1   13   33    1 o   32.522   0.6293   10.647   0.4090   10.171   0.5672   11.163   0.5904   31.765   0.8928   33.279   0.8870 -1.514355 1.258527 
1 1 1   13   33    2 o   5.5313   1.6747   0.0074   0.3347   0.1455   0.4661  -0.1395   0.4809   5.8966   2.4357   5.1660   2.2990 0.7305698 3.349312 
1 1 1   13   33    3 o   6.1471   1.8221   0.1093   0.3708   0.2256   0.5877   0.0323   0.4778   6.6876   2.7446   5.6065   2.3974 1.081150 3.644163 
1 1 1   13   33    4 o   5.7167   1.6981   0.0745   0.3331  -0.0758   0.4763   0.2184   0.4660   5.3005   2.3304   6.1330   2.4705 -0.8325133 3.396192 
1 1 1   13   33    5 o   9.4885   1.7377   0.9949   0.3395   0.7252   0.4811   1.2623   0.4791   8.2244   2.6095   10.753   2.2954 -2.528193 3.475397 
1 1 1   13   33    6 o   33.915   0.6087   11.596   0.4128   11.653   0.5811   11.538   0.5866   34.001   0.8546   33.829   0.8670 0.1720047 1.217399 
1 1 1   13   33    7 o   10.755   1.6509   1.2598   0.3434   1.1783   0.4584   1.3640   0.5184   10.376   2.2714   11.135   2.3963 -0.7593327 3.301712 
1 1 1   13   33    8 o   13.792   1.2082   1.9673   0.3310   1.6833   0.4605   2.2708   0.4761   12.735   1.8082   14.850   1.6031 -2.114793 2.416472 
1 1 1   13   33    9 o   19.590   0.8465   3.8879   0.3299   3.3706   0.4525   4.4753   0.4822   18.191   1.2437   20.989   1.1486 -2.798233 1.692930 
1 1 1   13   33   10 o   6.7500   1.7242   0.4250   0.3001   0.3417   0.4164   0.5150   0.4329   6.3525   2.3986   7.1475   2.4776 -0.7950110 3.448440 
1 1 1   13   33   11 o   13.149   1.2407   1.7976   0.3260   1.8031   0.4700   1.7925   0.4526   13.159   1.7859   13.138   1.7226 0.2056694E-01 2.481305 
1 1 1   13   33   12 o   7.8687   1.7648   0.6692   0.3189   0.4886   0.4631   0.8323   0.4399   7.0907   2.5519   8.6468   2.4384 -1.556133 3.529554 
1 1 1   13   33   13 o   18.663   0.8981   3.5500   0.3345   3.7244   0.4928   3.4009   0.4556   19.080   1.2914   18.246   1.2485 0.8340435 1.796252 
1 1 1   13   33   14 o   6.7047   1.7766   0.3003   0.3408   0.7212   0.5188  -0.0194   0.4521   8.1500   2.7155   5.2594   2.2916 2.890561 3.553195 
1 1 1   13   33   15 o   18.288   0.9280   3.4290   0.3394   3.4963   0.4854   3.3646   0.4747   18.463   1.3144   18.113   1.3103 0.3496647 1.856003 
1 1 1   13   33   16 o   21.212   0.8058   4.5948   0.3415   4.4128   0.4867   4.7715   0.4793   20.785   1.1707   21.638   1.1076 -0.8520508 1.611615 
1 1 1   13   33   17 f   10.411   1.3728   1.1853   0.2762   1.3116   0.3735   1.0331   0.4101   11.198   1.6680   9.6241   2.1808 1.573510 2.745509 
1 1 1   13   33   18 o   7.8210   1.5466   0.6843   0.2515   0.7155   0.3563   0.6533   0.3552   7.9923   2.1723   7.6496   2.2022 0.3426881 3.093299 
1 1 1   13   33   19 o   12.496   1.0109   1.6200   0.2525   1.6987   0.3613   1.5450   0.3530   12.798   1.4115   12.194   1.4476 0.6038828 2.021882 
1 1 1   13   33   20 o   6.6414   1.4662   0.4708   0.2291   0.6770   0.3186   0.2501   0.3296   7.7759   2.0279   5.5068   2.1181 2.269078 2.932349 
1 1 1   13   33   21 o   15.169   0.7684   2.3580   0.2331   2.3336   0.3320   2.3817   0.3273   15.087   1.1002   15.250   1.0729 -0.1639147 1.536748 
1 1 1   13   33   22 o   18.802   0.6244   3.5983   0.2347   3.4973   0.3314   3.7001   0.3326   18.533   0.8940   19.071   0.8719 -0.5379372 1.248778 
1 1 1   13   33   23 o   6.0387   1.3901   0.3698   0.2092   0.1354   0.2955   0.6051   0.2961   4.7856   1.9521   7.2917   1.9795 -2.506106 2.780146 
1 1 1   13   33   24 o   16.369   0.6486   2.7454   0.2122   2.8125   0.2976   2.6759   0.3028   16.581   0.8973   16.157   0.9369 0.4240189 1.297292 
1 1 1   13   33   25 o   8.2104   1.2115   0.7600   0.1929   0.8779   0.2738   0.6437   0.2718   8.9159   1.5928   7.5050   1.8259 1.410865 2.422975 
1 1 1   13   33   26 o   4.5854   1.3024   0.1343   0.1864   0.0318   0.2603   0.2421   0.2670   4.0957   1.7610   5.0750   1.9193 -0.9793243 2.604826 
1 1 1   13   33   27 o   5.2604   1.3344   0.2892   0.1794   0.3318   0.2503   0.2441   0.2573   5.4971   1.8860   5.0237   1.8882 0.4734526 2.668749 
1 1 1   13   33   28 o   6.3994   1.3223   0.4774   0.1800   0.5561   0.2664   0.4114   0.2441   6.8512   1.8857   5.9476   1.8542 0.9036803 2.644632 
1 1 1   13   33   29 o   7.5801   1.1496   0.6601   0.1728   0.5133   0.2458   0.8037   0.2430   6.5736   1.8121   8.5867   1.4150 -2.013154 2.299173 
1 1 1   13   33   30 o   8.5382   1.0811   0.8188   0.1803   0.7366   0.2478   0.9113   0.2628   7.9869   1.6078   9.0896   1.4457 -1.102675 2.162215 
1 1 1   13   33   31 o   4.4012   1.2243   0.1082   0.1738  -0.1004   0.2383   0.3457   0.2542   3.3810   1.5489   5.4214   1.8966 -2.040431 2.448667 
1 1 1   13   33   32 o   5.8056   1.2774   0.4119   0.1645   0.3667   0.2297   0.4594   0.2358   5.5039   1.8070   6.1074   1.8060 -0.6034822 2.554783 
1 1 1   13   33   33 o   7.1111   1.1285   0.6057   0.1558   0.6216   0.2080   0.5854   0.2352   7.3055   1.4749   6.9167   1.7083 0.3887634 2.256905 
1 1 1   13   33   34 o   6.3347   1.0184   0.4688   0.1263   0.3952   0.1718   0.5553   0.1862   5.7562   1.4836   6.9131   1.3956 -1.156980 2.036873 
1 1 1   13   33   35 f   4.0935   1.0935   0.1712   0.1225   0.1246   0.1633   0.2313   0.1854   3.7215   1.4760   4.4655   1.6137 -0.7439961 2.186910 
1 1 1   13   33   36 o   11.752   0.4552   1.4292   0.1068   1.3177   0.1471   1.5536   0.1553   11.262   0.6529   12.241   0.6345 -0.9793415 0.9103847 
1 1 1   13   33   37 o   2.8929   0.8796  -0.0002   0.0967   0.1112   0.1418  -0.0973   0.1323   3.4395   1.3718   2.3463   1.1014 1.093239 1.759194 
1 1 1   13   33   38 o   8.3587   0.5199   0.7445   0.0869   0.7111   0.1216   0.7792   0.1241   8.1606   0.7452   8.5568   0.7252 -0.3961992 1.039817 
1 1 1   13   33   39 o   7.5644   0.5452   0.6134   0.0824   0.5787   0.1138   0.6516   0.1194   7.3367   0.7757   7.7920   0.7664 -0.4553185 1.090463 
1 1 1   13   33   40 o   2.8373   0.8346   0.0539   0.0785   0.0419   0.1123   0.0653   0.1097   2.7705   1.1726   2.9041   1.1879 -0.1335840 1.669182 
1 1 1   13   33   41 f   7.6150   0.4834   0.6112   0.0734   0.5529   0.1007   0.6775   0.1073   7.2199   0.6970   8.0101   0.6698 -0.7901797 0.9667251 
1 1 1   13   33   42 o   8.3986   0.3902   0.7335   0.0651   0.6313   0.0911   0.8399   0.0930   7.7808   0.5856   9.0164   0.5159 -1.235554 0.7804130 
1 1 1   13   33   43 o   2.8788   0.7932   0.0761   0.0663   0.0564   0.0978   0.0928   0.0902   2.7543   1.1232   3.0033   1.1204 -0.2489419 1.586446 
1 1 1   13   33   44 o   2.7312   0.7452   0.0573   0.0608   0.1138   0.0877   0.0051   0.0843   3.1906   1.1144   2.2719   0.9897 0.9187169 1.490416 
1 1 1   13   33   45 o   2.8338   0.7359   0.0731   0.0590   0.0117   0.0855   0.1290   0.0815   2.3281   1.0051   3.3395   1.0752 -1.011351 1.471857 
1 1 1   13   33   46 o   4.8154   0.5894   0.2560   0.0552   0.2785   0.0769   0.2322   0.0792   5.0992   0.7542   4.5317   0.9058 0.5675559 1.178703 
1 1 1   13   33   47 o   2.1868   0.6762  -0.0044   0.0573   0.0253   0.0802  -0.0355   0.0820   2.3669   0.9958   2.0067   0.9152 0.3602252 1.352481 
1 1 1   13   33   48 o   1.9984   0.6233  -0.0078   0.0488  -0.0182   0.0682   0.0030   0.0698   1.9158   0.8588   2.0811   0.9035 -0.1653701 1.246551 
1 1 1   13   33   49 o   2.1166   0.6292   0.0171   0.0453   0.0249   0.0632   0.0088   0.0649   2.1732   0.8974   2.0600   0.8822 0.1132452 1.258388 
1 1 1   13   33   50 o   3.5622   0.5468   0.1413   0.0379   0.1192   0.0536   0.1635   0.0537   3.2563   0.8220   3.8681   0.7215 -0.6118259 1.093665 
1 1 1   13   34    0 o   8.2122   1.9444   0.8969   0.4018   0.8969   0.4018   0.8969   0.4018   8.2122   2.7499   8.2122   2.7499 0.000000 0.000000 
1 1 1   13   34    1 o   15.051   0.9679   2.3306   0.2908   2.4239   0.4053   2.2316   0.4176   15.376   1.3179   14.725   1.4179 0.6512117 1.935834 
1 1 1   13   34    2 o   26.797   0.6077   7.2586   0.3257   7.2990   0.4579   7.2174   0.4632   26.875   0.8520   26.719   0.8669 0.1555843 1.215457 
1 1 1   13   34    3 o   28.384   0.5746   8.1342   0.3262   8.0078   0.4591   8.2630   0.4634   28.161   0.8151   28.608   0.8100 -0.4469814 1.149134 
1 1 1   13   34    4 o   10.213   1.5088   1.1461   0.2966   1.1690   0.4470   1.1280   0.3965   10.261   2.2401   10.165   2.0219 0.9613895E-01 3.017672 
1 1 1   13   34    5 o   8.8590   1.5706   0.8747   0.2783   0.8159   0.3963   0.9320   0.3910   8.5506   2.2762   9.1675   2.1646 -0.6168652 3.141169 
1 1 1   13   34    6 o   25.864   0.6389   6.7635   0.3299   6.9257   0.4837   6.6224   0.4511   26.146   0.9249   25.582   0.8816 0.5637627 1.277763 
1 1 1   13   34    7 f   6.1122   1.6931   0.2803   0.3029   0.2042   0.4248   0.3590   0.4321   5.8041   2.3502   6.4202   2.4378 -0.6161456 3.386161 
1 1 1   13   34    8 o   23.494   0.6770   5.5716   0.3173   6.0387   0.4697   5.1797   0.4303   24.393   0.9628   22.595   0.9521 1.797621 1.354100 
1 1 1   13   34    9 o   18.880   0.9003   3.6749   0.3364   3.5462   0.5083   3.7752   0.4488   18.545   1.3705   19.214   1.1679 -0.6689701 1.800650 
1 1 1   13   34   10 o   5.1237   1.5656   0.0073   0.2962  -0.0851   0.4231   0.0961   0.4149   4.8800   2.1654   5.3674   2.2618 -0.4874582 3.131255 
1 1 1   13   34   11 o   8.6662   1.6703   0.8521   0.2979   0.9339   0.4275   0.7749   0.4154   9.0638   2.3421   8.2685   2.3821 0.7953682 3.340622 
1 1 1   13   34   12 o   5.5865   1.5840   0.1925   0.2746   0.3277   0.3873   0.0557   0.3894   6.0887   2.3091   5.0844   2.1688 1.004250 3.167913 
1 1 1   13   34   13 o   11.875   1.0276   1.4596   0.2433   1.3098   0.3323   1.6327   0.3571   11.212   1.4818   12.538   1.4241 -1.325451 2.055190 
1 1 1   13   34   14 o   11.590   0.9873   1.3992   0.2272   1.2077   0.3197   1.5947   0.3231   10.757   1.4859   12.422   1.3003 -1.665221 1.974548 
1 1 1   13   34   15 o   21.914   0.5474   4.8616   0.2399   4.9525   0.3401   4.7715   0.3384   22.120   0.7688   21.708   0.7795 0.4118443 1.094794 
1 1 1   13   34   16 f   8.0635   1.3246   0.7236   0.2099   0.6558   0.2920   0.7961   0.3021   7.6546   1.9111   8.4725   1.8345 -0.8178458 2.649107 
1 1 1   13   34   17 o   22.409   0.5058   5.0790   0.2262   5.5571   0.3247   4.6281   0.3153   23.442   0.6925   21.377   0.7375 2.064962 1.011652 
1 1 1   13   34   18 o   4.7999   1.3309   0.1102   0.2024   0.3507   0.2913  -0.1142   0.2813   5.8015   2.0303   3.7983   1.7213 2.003234 2.661757 
1 1 1   13   34   19 o   7.9093   1.2906   0.7065   0.1996   0.7172   0.2949   0.6975   0.2713   7.9398   1.8830   7.8787   1.7656 0.6113005E-01 2.581274 
1 1 1   13   34   20 o   14.574   0.6722   2.1824   0.1959   2.1467   0.2771   2.2180   0.2770   14.451   0.9589   14.696   0.9424 -0.2449989 1.344434 
1 1 1   13   34   21 o   13.759   0.6728   1.9484   0.1851   1.9409   0.2615   1.9559   0.2621   13.732   0.9522   13.785   0.9508 -0.5346107E-01 1.345603 
1 1 1   13   34   22 o   15.142   0.6240   2.3582   0.1886   2.4296   0.2610   2.2802   0.2728   15.398   0.8476   14.886   0.9162 0.5113258 1.248069 
1 1 1   13   34   23 o   12.113   0.7100   1.5241   0.1717   1.4333   0.2433   1.6142   0.2424   11.739   1.0365   12.488   0.9706 -0.7486458 1.420024 
1 1 1   13   34   24 o   3.7065   1.1432  -0.0118   0.1624   0.0750   0.2307  -0.0970   0.2287   4.0391   1.6936   3.3738   1.5359 0.6652408 2.286348 
1 1 1   13   34   25 o   4.8464   1.2211   0.2398   0.1534   0.1422   0.2162   0.3387   0.2177   4.2555   1.6950   5.4374   1.7582 -1.181825 2.442207 
1 1 1   13   34   26 o   3.7937   1.1267   0.0611   0.1464   0.0034   0.2103   0.1154   0.2039   3.5602   1.5569   4.0272   1.6291 -0.4669719 2.253488 
1 1 1   13   34   27 o   8.4275   0.8434   0.7617   0.1409   0.6382   0.1948   0.8972   0.2041   7.6735   1.2691   9.1815   1.1113 -1.508062 1.686899 
1 1 1   13   34   28 o   4.1829   1.1359   0.1588   0.1365   0.2240   0.1897   0.0887   0.1966   4.5554   1.6339   3.8105   1.5784 0.7449121 2.271838 
1 1 1   13   34   29 o   4.2367   1.1260   0.1806   0.1294   0.1685   0.1794   0.1938   0.1870   4.1432   1.5715   4.3301   1.6131 -0.1869135 2.252062 
1 1 1   13   34   30 o   7.0542   0.9064   0.5634   0.1233   0.6987   0.1750   0.4302   0.1737   8.0557   1.0862   6.0526   1.4513 2.003070 1.812717 
1 1 1   13   34   31 o   6.1044   0.9629   0.4497   0.1227   0.2274   0.1783   0.6495   0.1691   4.4704   1.5860   7.7383   1.0923 -3.267907 1.925783 
1 1 1   13   34   32 o   3.6244   1.0314   0.1100   0.1147   0.1176   0.1607   0.1021   0.1638   3.6623   1.4606   3.5865   1.4566 0.7578683E-01 2.062734 
1 1 1   13   34   33 o   3.8546   0.9947   0.1463   0.1085   0.2618   0.1518   0.0257   0.1551   4.6169   1.4660   3.0922   1.3449 1.524724 1.989383 
1 1 1   13   34   34 o   3.6112   1.0039   0.1186   0.1150   0.2111   0.1501  -0.0131   0.1791   4.1612   1.4572   3.0612   1.3811 1.099998 2.007723 
1 1 1   13   34   35 o   3.8036   1.0119   0.1641   0.1053   0.1180   0.1416   0.2210   0.1574   3.4366   1.3708   4.1706   1.4890 -0.7340240 2.023879 
1 1 1   13   34   36 o   3.1025   0.9276   0.0614   0.0982   0.0329   0.1293   0.1002   0.1509   2.8505   1.2335   3.3545   1.3858 -0.5040166 1.855243 
1 1 1   13   34   37 o   4.4479   0.9680   0.2561   0.0955   0.2814   0.1251   0.2207   0.1479   4.7447   1.2861   4.1511   1.4470 0.5936613 1.935976 
1 1 1   13   34   38 o   7.3962   0.5616   0.5934   0.0823   0.5096   0.1170   0.6753   0.1157   6.8330   0.8562   7.9595   0.7269 -1.126498 1.123122 
1 1 1   13   34   39 o   2.8868   0.8432   0.0603   0.0793   0.0518   0.1133   0.0684   0.1109   2.8406   1.1888   2.9330   1.1961 -0.9244823E-01 1.686434 
1 1 1   13   34   40 o   2.7515   0.8050   0.0504   0.0727   0.0305   0.1061   0.0679   0.0997   2.6493   1.1312   2.8537   1.1455 -0.2044327 1.609904 
1 1 1   13   34   41 o   2.9198   0.7969   0.0715   0.0678   0.1276   0.1014   0.0263   0.0911   3.3557   1.1957   2.4840   1.0539 0.8716731 1.593863 
1 1 1   13   34   42 o   5.1237   0.6335   0.2946   0.0628   0.2527   0.0902   0.3341   0.0876   4.6781   0.9938   5.5694   0.7861 -0.8912144 1.267094 
1 1 1   13   34   43 o   8.0569   0.3524   0.6695   0.0566   0.6058   0.0793   0.7357   0.0809   7.6563   0.5181   8.4576   0.4780 -0.8013825 0.7048900 
1 1 1   13   34   44 f   3.9619   0.7123   0.1830   0.0566   0.1876   0.0806   0.1785   0.0794   4.0120   1.0056   3.9118   1.0090 0.1001797 1.424535 
1 1 1   13   34   45 o   2.2055   0.6665   0.0129   0.0522   0.0204   0.0748   0.0057   0.0729   2.2707   0.9587   2.1404   0.9262 0.1303058 1.333018 
1 1 1   13   34   46 o   3.4857   0.6467   0.1420   0.0474   0.1825   0.0642   0.0936   0.0701   4.0456   0.8224   2.9259   0.9983 1.119678 1.293452 
1 1 1   13   34   47 o   2.0716   0.6139   0.0156   0.0433   0.0313   0.0601  -0.0013   0.0623   2.1949   0.8862   1.9484   0.8500 0.2464963 1.227891 
1 1 1   13   34   48 o   2.1739   0.5994   0.0331   0.0389   0.0581   0.0548   0.0077   0.0551   2.4327   0.8778   1.9150   0.8165 0.5177174 1.198829 
1 1 1   13   35    0 o   13.812   0.8303   1.9747   0.3199   1.9747   0.3199   1.9747   0.3199   13.812   1.1743   13.812   1.1743 0.000000 0.000000 
1 1 1   13   35    1 o   11.975   1.0169   1.4942   0.2435   1.4996   0.3469   1.4890   0.3420   11.994   1.4461   11.957   1.4301 0.3724766E-01 2.033877 
1 1 1   13   35    2 f   4.1242   1.3208  -0.1679   0.2395  -0.3168   0.3420  -0.0246   0.3354   3.7596   1.7659   4.4887   1.9647 -0.7290874 2.641679 
1 1 1   13   35    3 o   4.6674   1.4088   0.0115   0.2368   0.1655   0.3462  -0.1239   0.3247   5.2193   2.1183   4.1155   1.8580 1.103755 2.817673 
1 1 1   13   35    4 o   6.3058   1.4950   0.4023   0.2383   0.1613   0.3468   0.6180   0.3280   5.2036   2.1172   7.4080   2.1112 -2.204390 2.989940 
1 1 1   13   35    5 o   9.8330   1.4546   1.0778   0.2752   1.1493   0.4162   1.0222   0.3669   10.092   2.1284   9.5737   1.9832 0.5185804 2.909121 
1 1 1   13   35    6 o   6.5139   1.5927   0.4495   0.2529   0.4440   0.3565   0.4550   0.3587   6.4842   2.2482   6.5436   2.2566 -0.5941677E-01 3.185393 
1 1 1   13   35    7 o   17.667   0.7319   3.1958   0.2586   3.1622   0.3683   3.2284   0.3631   17.570   1.0480   17.763   1.0221 -0.1931210 1.463844 
1 1 1   13   35    8 o   15.483   0.8065   2.4603   0.2482   2.3961   0.3313   2.5424   0.3747   15.275   1.0844   15.691   1.1941 -0.4157343 1.612959 
1 1 1   13   35    9 o   4.5190   1.3567   0.0545   0.2137   0.0557   0.3042   0.0532   0.3003   4.5357   1.9253   4.5024   1.9121 0.3332996E-01 2.713492 
1 1 1   13   35   10 o   9.9234   1.0474   1.0378   0.2077   1.0860   0.2988   0.9927   0.2890   10.149   1.4720   9.6975   1.4903 0.4518261 2.094701 
1 1 1   13   35   11 o   22.145   0.5119   4.9711   0.2267   5.0480   0.3233   4.8967   0.3180   22.313   0.7245   21.977   0.7235 0.3363991 1.023841 
1 1 1   13   35   12 o   11.899   0.8806   1.4821   0.2049   1.8888   0.2970   1.1130   0.2830   13.517   1.0987   10.281   1.3764 3.236168 1.761186 
1 1 1   13   35   13 o   13.829   0.7312   1.9728   0.2017   2.1673   0.2883   1.7864   0.2822   14.513   0.9931   13.145   1.0736 1.367885 1.462478 
1 1 1   13   35   14 o   9.7111   0.9806   0.9989   0.1904   0.9891   0.2674   1.0090   0.2713   9.6642   1.3832   9.7581   1.3902 -0.9392166E-01 1.961128 
1 1 1   13   35   15 o   19.842   0.5081   4.0029   0.2016   3.9609   0.2864   4.0442   0.2839   19.735   0.7256   19.948   0.7115 -0.2129669 1.016225 
1 1 1   13   35   16 o   5.7659   1.3004   0.3593   0.1808   0.5377   0.2532   0.1739   0.2582   6.8349   1.8198   4.6970   1.8580 2.137882 2.600729 
1 1 1   13   35   17 o   4.4141   1.2673   0.1280   0.1748   0.1039   0.2449   0.1531   0.2494   4.2878   1.7677   4.5403   1.8164 -0.2525344 2.534597 
1 1 1   13   35   18 o   15.841   0.5674   2.5765   0.1793   2.3856   0.2553   2.7623   0.2518   15.244   0.8373   16.439   0.7658 -1.194526 1.134752 
1 1 1   13   35   19 o   12.156   0.7013   1.5344   0.1704   1.6076   0.2467   1.4676   0.2356   12.433   0.9921   11.880   0.9914 0.5535288 1.402566 
1 1 1   13   35   20 o   4.7961   1.1942   0.1991   0.1593  -0.0076   0.2226   0.4157   0.2279   3.6294   1.5945   5.9628   1.7782 -2.333362 2.388398 
1 1 1   13   35   21 o   10.773   0.7255   1.2183   0.1560   1.1187   0.2193   1.3201   0.2218   10.309   1.0639   11.238   0.9868 -0.9289570 1.451080 
1 1 1   13   35   22 o   5.8723   1.2067   0.4044   0.1501   0.3597   0.2042   0.4568   0.2213   5.5426   1.6896   6.2020   1.7232 -0.6593804 2.413326 
1 1 1   13   35   23 o   5.7194   1.1662   0.3858   0.1408   0.3590   0.1958   0.4143   0.2025   5.5237   1.6486   5.9150   1.6499 -0.3913002 2.332417 
1 1 1   13   35   24 o   14.196   0.4959   2.0678   0.1407   1.9786   0.1942   2.1664   0.2041   13.875   0.6997   14.517   0.7029 -0.6416941 0.9917784 
1 1 1   13   35   25 o   3.1086   0.9862  -0.0622   0.1312  -0.1607   0.1853   0.0370   0.1859   2.7432   1.2917   3.4739   1.4907 -0.7307162 1.972492 
1 1 1   13   35   26 o   5.1734   1.0757   0.3123   0.1221   0.2219   0.1689   0.4114   0.1767   4.4501   1.5468   5.8967   1.4953 -1.446599 2.151394 
1 1 1   13   35   27 o   11.586   0.5285   1.3941   0.1224   1.4075   0.1715   1.3803   0.1748   11.649   0.7360   11.523   0.7586 0.1261263 1.056952 
1 1 1   13   35   28 o   7.1727   0.8190   0.5687   0.1132   0.4545   0.1541   0.7022   0.1667   6.2858   1.2704   8.0596   1.0341 -1.773752 1.638017 
1 1 1   13   35   29 o   4.0403   1.0211   0.1823   0.1050   0.1501   0.1459   0.2169   0.1512   3.7884   1.4221   4.2922   1.4657 -0.5037677 2.042258 
1 1 1   13   35   30 o   8.2188   0.6157   0.7241   0.1010   0.6648   0.1408   0.7869   0.1450   7.8560   0.8962   8.5815   0.8446 -0.7255187 1.231452 
1 1 1   13   35   31 o   3.0110   0.9148   0.0405   0.0993   0.0341   0.1411   0.0467   0.1397   2.9831   1.2896   3.0390   1.2978 -0.5588722E-01 1.829617 
1 1 1   13   35   32 o   3.6241   0.9319   0.1431   0.0911   0.0710   0.1259   0.2224   0.1320   3.0526   1.2638   4.1956   1.3698 -1.142972 1.863755 
1 1 1   13   35   33 o   3.9852   0.9180   0.1960   0.0893   0.2675   0.1211   0.1105   0.1324   4.6365   1.2691   3.3340   1.3268 1.302560 1.836054 
1 1 1   13   35   34 o   5.8028   0.7272   0.3874   0.0819   0.4360   0.1147   0.3368   0.1169   6.2847   0.9123   5.3208   1.1326 0.9638343 1.454309 
1 1 1   13   35   35 o   5.7466   0.6568   0.3658   0.0755   0.3561   0.1064   0.3756   0.1071   5.6638   0.9390   5.8293   0.9187 -0.1654363 1.313654 
1 1 1   13   35   36 o   6.1036   0.5854   0.4048   0.0709   0.4653   0.1015   0.3471   0.0991   6.5816   0.7710   5.6256   0.8811 0.9559312 1.170791 
1 1 1   13   35   37 o   4.1966   0.8131   0.2143   0.0722   0.1585   0.1042   0.2659   0.1001   3.6439   1.2171   4.7492   1.0786 -1.105372 1.626248 
1 1 1   13   35   38 o   2.5100   0.7891  -0.0190   0.0820   0.0446   0.1165  -0.0813   0.1154   2.8199   1.1940   2.2000   1.0320 0.6199009 1.578176 
1 1 1   13   35   39 o   2.6374   0.8048   0.0230   0.0776   0.0082   0.1114   0.0370   0.1081   2.5690   1.1282   2.7058   1.1479 -0.1367917 1.609531 
1 1 1   13   35   40 o   4.4858   0.8107   0.2399   0.0734   0.1980   0.0999   0.2892   0.1083   4.0439   1.1689   4.9278   1.1237 -0.8838120 1.621456 
1 1 1   13   35   41 o   2.3537   0.7325  -0.0205   0.0693  -0.0808   0.0940   0.0513   0.1025   1.9516   0.9193   2.7558   1.1406 -0.8042619 1.464919 
1 1 1   13   35   42 o   3.0975   0.7820   0.1044   0.0614   0.1121   0.0876   0.0970   0.0860   3.1724   1.1133   3.0226   1.0984 0.1498637 1.563935 
1 1 1   13   35   43 o   3.3282   0.7179   0.1276   0.0522   0.1388   0.0749   0.1170   0.0727   3.4575   1.0166   3.1989   1.0140 0.2586014 1.435872 
1 1 1   13   35   44 o   5.6032   0.4163   0.3341   0.0452   0.2949   0.0706   0.3614   0.0588   5.2851   0.6679   5.9213   0.4969 -0.6361914 0.8325061 
1 1 1   13   35   45 o   1.9767   0.5997   0.0064   0.0425   0.0089   0.0604   0.0039   0.0599   2.0003   0.8538   1.9532   0.8424 0.4707432E-01 1.199411 
1 1 1   13   35   46 o   1.8780   0.5720  -0.0016   0.0399   0.0235   0.0565  -0.0266   0.0564   2.0767   0.8515   1.6792   0.7640 0.3975174 1.143994 
1 1 1   13   36    0 o   15.941   0.9228   2.6592   0.4107   2.6592   0.4107   2.6592   0.4107   15.941   1.3051   15.941   1.3051 0.000000 0.000000 
1 1 1   13   36    1 o   4.8220   1.4428   0.0997   0.2407   0.1546   0.3232   0.0312   0.3608   4.9429   2.0331   4.7011   2.0478 0.2418675 2.885635 
1 1 1   13   36    2 o   14.302   0.8605   2.1245   0.2449   1.8695   0.3308   2.4341   0.3644   13.348   1.2390   15.256   1.1944 -1.908030 1.720960 
1 1 1   13   36    3 o   5.6031   1.5171   0.2999   0.2380   0.2854   0.3275   0.3162   0.3465   5.5038   2.1127   5.7025   2.1779 -0.1986637 3.034248 
1 1 1   13   36    4 o   13.271   0.7711   1.8315   0.2043   1.9464   0.2886   1.7160   0.2893   13.705   1.0527   12.836   1.1270 0.8693705 1.542225 
1 1 1   13   36    5 f   5.1490   1.3569   0.2566   0.1870   0.2644   0.2703   0.2495   0.2589   5.2082   1.9398   5.0898   1.8978 0.1184134 2.713791 
1 1 1   13   36    6 o   16.706   0.5905   2.8612   0.1969   2.7198   0.2819   2.9960   0.2753   16.288   0.8654   17.124   0.8037 -0.8360786 1.181070 
1 1 1   13   36    7 o   16.744   0.5803   2.8683   0.1943   2.9604   0.2758   2.7776   0.2737   17.015   0.8106   16.472   0.8308 0.5429134 1.160696 
1 1 1   13   36    8 o   5.2390   1.3276   0.2803   0.1791   0.3559   0.2546   0.2064   0.2520   5.6620   1.9024   4.8159   1.8522 0.8461246 2.655134 
1 1 1   13   36    9 o   13.755   0.7287   2.0051   0.1955   2.2239   0.2597   1.7191   0.2969   14.706   0.8830   12.803   1.1595 1.903164 1.457388 
1 1 1   13   36   10 o   12.358   0.7260   1.5876   0.1794   1.5796   0.2525   1.5958   0.2551   12.328   1.0240   12.389   1.0295 -0.6070328E-01 1.452058 
1 1 1   13   36   11 o   11.603   0.7482   1.4165   0.1718   1.6051   0.2397   1.2171   0.2465   12.446   0.9628   10.760   1.1455 1.685809 1.496345 
1 1 1   13   36   12 o   6.1762   1.2823   0.4452   0.1687   0.4322   0.2374   0.4585   0.2399   6.0906   1.8146   6.2617   1.8123 -0.1711102 2.564565 
1 1 1   13   36   13 o   12.267   0.6792   1.5660   0.1663   1.4690   0.2361   1.6616   0.2344   11.873   0.9943   12.661   0.9256 -0.7883940 1.358456 
1 1 1   13   36   14 o   7.3824   1.1264   0.6260   0.1618   0.7009   0.2288   0.5510   0.2289   7.8846   1.5048   6.8803   1.6766 1.004354 2.252897 
1 1 1   13   36   15 o   3.8097   1.1479   0.0342   0.1577   0.1264   0.2205  -0.0623   0.2256   4.1825   1.6933   3.4369   1.5504 0.7455685 2.295834 
1 1 1   13   36   16 o   3.6509   1.1203   0.0134   0.1530  -0.0380   0.2158   0.0655   0.2170   3.4378   1.5347   3.8640   1.6324 -0.4261525 2.240506 
1 1 1   13   36   17 o   8.2897   0.9080   0.7587   0.1452   0.8657   0.2030   0.6467   0.2077   9.0145   1.1261   7.5649   1.4249 1.449556 1.816097 
1 1 1   13   36   18 o   5.9286   1.1590   0.4114   0.1435   0.5105   0.2114   0.3268   0.1953   6.5766   1.6167   5.2806   1.6610 1.296058 2.317914 
1 1 1   13   36   19 o   3.9104   1.1199   0.1115   0.1369   0.1499   0.1921   0.0720   0.1952   4.1053   1.6092   3.7154   1.5578 0.3898897 2.239747 
1 1 1   13   36   20 o   4.5815   1.1325   0.2220   0.1333   0.1182   0.1861   0.3315   0.1911   3.8843   1.5625   5.2787   1.6397 -1.394453 2.264968 
1 1 1   13   36   21 o   10.139   0.6447   1.0796   0.1304   0.9799   0.1806   1.1882   0.1885   9.6367   0.9370   10.641   0.8858 -1.004238 1.289420 
1 1 1   13   36   22 o   5.1829   1.0892   0.3214   0.1239   0.3909   0.1717   0.2460   0.1789   5.7403   1.4851   4.6256   1.5936 1.114748 2.178312 
1 1 1   13   36   23 o   4.4133   1.0816   0.2220   0.1173   0.2534   0.1623   0.1877   0.1695   4.6441   1.5190   4.1826   1.5402 0.4615259 2.163214 
1 1 1   13   36   24 o   4.0963   0.9991   0.1591   0.1117   0.0107   0.1552   0.3186   0.1609   3.0623   1.3384   5.1302   1.4836 -2.067873 1.998103 
1 1 1   13   36   25 o   11.320   0.4728   1.3235   0.1066   1.1586   0.1456   1.5140   0.1564   10.551   0.6898   12.090   0.6469 -1.539023 0.9456999 
1 1 1   13   36   26 o   7.8828   0.6365   0.6658   0.1000   0.6279   0.1348   0.7121   0.1491   7.6466   0.8816   8.1190   0.9182 -0.4723582 1.272921 
1 1 1   13   36   27 o   2.9314   0.8964   0.0274   0.0964   0.0048   0.1317   0.0535   0.1414   2.7683   1.2208   3.0945   1.3131 -0.3261571 1.792870 
1 1 1   13   36   28 o   4.1636   0.9666   0.2169   0.0939   0.2437   0.1298   0.1874   0.1360   4.4042   1.3478   3.9231   1.3860 0.4810894 1.933262 
1 1 1   13   36   29 o   2.9159   0.8772   0.0445   0.0900   0.0122   0.1247   0.0797   0.1301   2.7067   1.1911   3.1251   1.2882 -0.4183631 1.754497 
1 1 1   13   36   30 o   3.7103   0.9445   0.1634   0.0895   0.1780   0.1320   0.1510   0.1217   3.8235   1.3640   3.5972   1.3070 0.2263687 1.889096 
1 1 1   13   36   31 o   3.8986   0.8965   0.1863   0.0802   0.1734   0.1137   0.1991   0.1132   3.7801   1.2712   4.0171   1.2645 -0.2369554 1.793040 
1 1 1   13   36   32 o   6.5233   0.5816   0.4641   0.0748   0.5474   0.1061   0.3816   0.1056   7.1578   0.7410   5.8888   0.8965 1.269005 1.163147 
1 1 1   13   36   33 o   3.3056   0.8478   0.1201   0.0732   0.0912   0.1032   0.1493   0.1038   3.0532   1.1829   3.5580   1.2148 -0.5047255 1.695573 
1 1 1   13   36   34 o   4.7149   0.7650   0.2659   0.0715   0.2015   0.1024   0.3272   0.0999   4.0717   1.1855   5.3581   0.9673 -1.286449 1.530068 
1 1 1   13   36   35 o   3.4043   0.8189   0.1281   0.0708   0.0631   0.1004   0.1923   0.0997   2.8220   1.1426   3.9866   1.1733 -1.164549 1.637794 
1 1 1   13   36   36 o   3.8380   0.8146   0.1775   0.0686   0.1440   0.0993   0.2081   0.0948   3.5045   1.1883   4.1716   1.1145 -0.6670711 1.629150 
1 1 1   13   36   37 o   3.0430   0.7785   0.0927   0.0632   0.1426   0.0913   0.0469   0.0875   3.4862   1.1389   2.5997   1.0617 0.8864639 1.557030 
1 1 1   13   36   38 o   2.4071   0.7173   0.0261   0.0590   0.0313   0.0840   0.0211   0.0829   2.4497   1.0242   2.3646   1.0045 0.8513069E-01 1.434554 
1 1 1   13   36   39 o   3.3268   0.7015   0.1269   0.0524   0.0825   0.0751   0.1688   0.0730   2.8278   1.0268   3.8259   0.9560 -0.9980218 1.402951 
1 1 1   13   36   40 o   2.5513   0.6893   0.0588   0.0491   0.0593   0.0707   0.0583   0.0682   2.5659   0.9825   2.5368   0.9671 0.2905011E-01 1.378575 
1 1 1   13   36   41 o   4.1151   0.5648   0.1876   0.0448   0.1899   0.0636   0.1854   0.0631   4.1408   0.7970   4.0894   0.8005 0.5140495E-01 1.129553 
1 1 1   13   36   42 o   2.2849   0.6673   0.0277   0.0498   0.0414   0.0712   0.0146   0.0696   2.4046   0.9669   2.1652   0.9201 0.2393980 1.334685 
1 1 1   13   36   43 o   2.4781   0.6255   0.0405   0.0464  -0.0370   0.0661   0.1156   0.0651   1.7720   0.8135   3.1843   0.9505 -1.412304 1.251100 
1 1 1   13   36   44 o   2.2027   0.6555   0.0184   0.0496  -0.0002   0.0731   0.0343   0.0675   2.1020   0.9187   2.3035   0.9352 -0.2014790 1.310940 
1 1 1   13   37    0 o   2.9995   1.3207   0.0946   0.2201   0.0946   0.2201   0.0946   0.2201   2.9995   1.8677   2.9995   1.8677 0.000000 0.000000 
1 1 1   13   37    1 o   7.6321   1.0748   0.6603   0.1604   0.5163   0.2262   0.8062   0.2276   6.6294   1.6983   8.6348   1.3177 -2.005450 2.149535 
1 1 1   13   37    2 o   6.3527   1.3192   0.4754   0.1856   0.3156   0.2558   0.6533   0.2698   5.3170   1.8982   7.3884   1.8324 -2.071465 2.638363 
1 1 1   13   37    3 o   7.8081   1.2091   0.7130   0.1836   0.6779   0.2557   0.7504   0.2639   7.5976   1.7222   8.0185   1.6975 -0.4209628 2.418201 
1 1 1   13   37    4 o   3.8332   1.1932  -0.0217   0.1818  -0.1381   0.2573   0.0942   0.2568   3.4379   1.5888   4.2285   1.7805 -0.7905622 2.386329 
1 1 1   13   37    5 o   9.0999   1.0839   0.9236   0.1888   0.6868   0.2552   1.2100   0.2807   7.6434   1.7124   10.556   1.3294 -2.912954 2.167824 
1 1 1   13   37    6 o   4.2064   1.2652   0.0834   0.1848   0.0682   0.2860   0.0943   0.2421   4.2747   1.8421   4.1382   1.7350 0.1364307 2.530496 
1 1 1   13   37    7 o   11.947   0.6920   1.4939   0.1651   1.4545   0.2267   1.5384   0.2410   11.789   0.9614   12.105   0.9956 -0.3156357 1.384006 
1 1 1   13   37    8 o   4.7861   1.2485   0.2385   0.1605   0.3055   0.2211   0.1639   0.2333   5.1687   1.7726   4.4035   1.7586 0.7651477 2.496910 
1 1 1   13   37    9 o   10.047   0.8094   1.1040   0.1579   1.3082   0.2157   0.8678   0.2319   11.166   0.9658   8.9270   1.2991 2.239409 1.618736 
1 1 1   13   37   10 o   11.909   0.6396   1.4743   0.1519   1.3910   0.2058   1.5741   0.2252   11.548   0.8911   12.269   0.9179 -0.7209873 1.279292 
1 1 1   13   37   11 o   14.479   0.5146   2.1641   0.1485   2.3449   0.2089   1.9793   0.2112   15.113   0.6911   13.846   0.7627 1.267211 1.029229 
1 1 1   13   37   12 o   6.9602   1.0081   0.5540   0.1378   0.6336   0.1919   0.4692   0.1980   7.6197   1.2595   6.3006   1.5743 1.319024 2.016138 
1 1 1   13   37   13 o   4.0816   1.1308   0.1497   0.1342   0.1528   0.1862   0.1464   0.1936   4.0825   1.5876   4.0806   1.6106 0.1845837E-02 2.261578 
1 1 1   13   37   14 o   6.7032   1.0263   0.5223   0.1336   0.5476   0.1869   0.4959   0.1911   6.9031   1.4024   6.5034   1.4987 0.3997302 2.052521 
1 1 1   13   37   15 o   7.3071   0.8924   0.5939   0.1278   0.5787   0.1793   0.6096   0.1822   7.1514   1.3021   7.4629   1.2207 -0.3115530 1.784780 
1 1 1   13   37   16 o   4.5823   1.1169   0.2401   0.1243   0.2325   0.1741   0.2479   0.1774   4.5255   1.5709   4.6391   1.5880 -0.1136098 2.233725 
1 1 1   13   37   17 o   3.5401   1.0288   0.0562   0.1231  -0.0551   0.1712   0.1755   0.1772   2.9433   1.3369   4.1370   1.5640 -1.193758 2.057529 
1 1 1   13   37   18 o   3.7831   1.0585   0.0882   0.1262   0.2423   0.1893  -0.0352   0.1694   4.5740   1.6332   2.9922   1.3468 1.581802 2.116904 
1 1 1   13   37   19 o   4.6864   1.0528   0.2632   0.1128   0.3140   0.1577   0.2100   0.1614   5.0934   1.4676   4.2794   1.5097 0.8139729 2.105529 
1 1 1   13   37   20 o   6.2547   0.8947   0.4573   0.1077   0.4798   0.1473   0.4314   0.1581   6.4817   1.1795   6.0278   1.3456 0.4539061 1.789385 
1 1 1   13   37   21 o   4.8795   0.9242   0.2557   0.1061   0.0684   0.1404   0.5049   0.1619   3.2086   1.3317   6.5504   1.2817 -3.341799 1.848307 
1 1 1   13   37   22 o   3.2818   0.9522   0.0823   0.1007   0.1117   0.1401   0.0509   0.1447   3.4479   1.3674   3.1157   1.3255 0.3322661 1.904352 
1 1 1   13   37   23 o   8.6075   0.5590   0.7906   0.0961   0.7515   0.1325   0.8340   0.1396   8.3835   0.7904   8.8315   0.7906 -0.4480333 1.117943 
1 1 1   13   37   24 o   5.7294   0.8306   0.3845   0.0936   0.2998   0.1268   0.4863   0.1389   4.9189   1.2773   6.5399   1.0623 -1.620940 1.661300 
1 1 1   13   37   25 o   3.7866   0.9494   0.1733   0.0903   0.1621   0.1246   0.1858   0.1309   3.6901   1.3241   3.8830   1.3609 -0.1928816 1.898712 
1 1 1   13   37   26 o   3.5510   0.9141   0.1458   0.0842   0.1421   0.1168   0.1497   0.1215   3.5154   1.2801   3.5867   1.3053 -0.7130384E-01 1.828206 
1 1 1   13   37   27 f   3.4142   0.8973   0.1297   0.0816   0.1237   0.1127   0.1364   0.1184   3.3557   1.2521   3.4727   1.2856 -0.1170342 1.794561 
1 1 1   13   37   28 o   2.8818   0.8000   0.0379   0.0772   0.1566   0.1096  -0.0788   0.1087   3.6284   1.2477   2.1352   1.0016 1.493200 1.599971 
1 1 1   13   37   29 o   3.9500   0.8589   0.1909   0.0760   0.1502   0.1103   0.2277   0.1048   3.5716   1.2491   4.3283   1.1792 -0.7567296 1.717796 
1 1 1   13   37   30 o   4.5924   0.8199   0.2546   0.0753   0.2545   0.1088   0.2547   0.1043   4.5779   1.1809   4.6069   1.1378 -0.2901602E-01 1.639805 
1 1 1   13   37   31 o   3.1175   0.8391   0.0995   0.0726   0.0947   0.1033   0.1041   0.1019   3.0811   1.1856   3.1540   1.1879 -0.7292747E-01 1.678288 
1 1 1   13   37   32 o   2.4850   0.7613   0.0132   0.0703  -0.0056   0.1005   0.0312   0.0983   2.3855   1.0573   2.5845   1.0957 -0.1989615 1.522671 
1 1 1   13   37   33 o   3.9960   0.7757   0.1903   0.0658   0.1364   0.0931   0.2439   0.0930   3.4251   1.1506   4.5670   1.0408 -1.141899 1.551498 
1 1 1   13   37   34 o   2.6177   0.7442   0.0391   0.0630   0.0989   0.0903  -0.0178   0.0880   3.0582   1.1240   2.1772   0.9757 0.8810487 1.488405 
1 1 1   13   37   35 o   1.9877   0.6464  -0.0432   0.0591  -0.0579   0.0845  -0.0291   0.0826   1.9277   0.8983   2.0477   0.9297 -0.1199396 1.292803 
1 1 1   13   37   36 o   3.6323   0.6866   0.1529   0.0520   0.1125   0.0737   0.1930   0.0734   3.1486   1.0238   4.1161   0.9150 -0.9675236 1.373133 
1 1 1   13   37   37 o   2.3154   0.6762   0.0299   0.0509   0.0334   0.0725   0.0265   0.0714   2.3497   0.9641   2.2810   0.9485 0.6870341E-01 1.352432 
1 1 1   13   37   38 o   2.6799   0.6855   0.0728   0.0474   0.0797   0.0665   0.0656   0.0674   2.7526   0.9695   2.6073   0.9693 0.1453748 1.370911 
1 1 1   13   37   39 o   2.9549   0.6471   0.0950   0.0439   0.1338   0.0631   0.0587   0.0611   3.4232   0.9074   2.4866   0.9228 0.9365089 1.294227 
1 1 1   13   37   40 o   2.3728   0.6399   0.0493   0.0422   0.0418   0.0605   0.0564   0.0590   2.3012   0.9031   2.4443   0.9069 -0.1431677 1.279876 
1 1 1   13   37   41 o   4.4706   0.4211   0.2100   0.0370   0.1646   0.0517   0.2575   0.0529   3.9531   0.6543   4.9880   0.5304 -1.034913 0.8422450 
1 1 1   13   38    0 o   2.9957   1.2625   0.1269   0.1843   0.1269   0.1843   0.1269   0.1843   2.9957   1.7854   2.9957   1.7854 0.000000 0.000000 
1 1 1   13   38    1 o   3.3091   1.0188  -0.0252   0.1333  -0.1559   0.1860   0.1128   0.1911   2.7548   1.2964   3.8635   1.5719 -1.108694 2.037524 
1 1 1   13   38    2 o   4.8355   1.1548   0.2727   0.1331   0.2444   0.1887   0.3007   0.1877   4.6395   1.6330   5.0315   1.6333 -0.3919983 2.309614 
1 1 1   13   38    3 o   4.2871   1.1381   0.1900   0.1325   0.2093   0.1877   0.1709   0.1872   4.4079   1.6210   4.1663   1.5979 0.2415838 2.276133 
1 1 1   13   38    4 o   4.3383   1.1426   0.1987   0.1326   0.1993   0.1871   0.1981   0.1881   4.3404   1.6143   4.3362   1.6175 0.4168034E-02 2.285216 
1 1 1   13   38    5 f   3.8879   1.0965   0.1229   0.1302   0.1760   0.1841   0.0697   0.1841   4.1808   1.5900   3.5951   1.5105 0.5857193 2.193099 
1 1 1   13   38    6 o   7.4839   0.8924   0.6252   0.1300   0.5479   0.1805   0.7084   0.1873   6.9066   1.3547   8.0612   1.1619 -1.154512 1.784740 
1 1 1   13   38    7 o   3.7681   1.1379   0.0140   0.1713  -0.3341   0.2900   0.2005   0.2123   3.1318   1.5144   4.4043   1.6987 -1.272537 2.275766 
1 1 1   13   38    8 f   4.8363   1.1976   0.2742   0.1442   0.3280   0.2057   0.2222   0.2023   5.1768   1.7100   4.4957   1.6773 0.6811061 2.395262 
1 1 1   13   38    9 f   3.4042   1.0580   0.0126   0.1391  -0.0020   0.1939   0.0280   0.1997   3.3233   1.4714   3.4852   1.5207 -0.1618638 2.116020 
1 1 1   13   38   10 o   10.676   0.7257   1.2253   0.1510   1.2136   0.1930   1.2437   0.2423   10.699   0.9018   10.653   1.1373 0.4552650E-01 1.451459 
1 1 1   13   38   11 o   9.5529   0.6617   0.9760   0.1258   0.9951   0.1708   0.9534   0.1859   9.6893   0.8814   9.4164   0.9873 0.2729158 1.323464 
1 1 1   13   38   12 o   4.3558   1.0958   0.2194   0.1208   0.2490   0.1692   0.1888   0.1724   4.5612   1.5509   4.1503   1.5484 0.4109101 2.191535 
1 1 1   13   38   13 o   6.1427   0.9849   0.4521   0.1182   0.4533   0.1643   0.4508   0.1701   6.1691   1.3679   6.1163   1.4173 0.5276966E-01 1.969754 
1 1 1   13   38   14 o   3.5982   1.0259   0.1127   0.1138   0.0933   0.1604   0.1322   0.1615   3.4823   1.4321   3.7141   1.4694 -0.2318423 2.051856 
1 1 1   13   38   15 o   3.6839   0.9911   0.1367   0.1038   0.1937   0.1454   0.0777   0.1481   4.0638   1.4334   3.3041   1.3693 0.7597048 1.982284 
1 1 1   13   38   16 o   6.1252   0.8407   0.4377   0.0992   0.4019   0.1378   0.4763   0.1429   5.8362   1.2204   6.4143   1.1565 -0.5780926 1.681361 
1 1 1   13   38   17 o   4.4626   0.9819   0.2472   0.0978   0.2086   0.1361   0.2884   0.1405   4.1280   1.3910   4.7971   1.3861 -0.6691747 1.963727 
1 1 1   13   38   18 o   4.5339   0.9562   0.2486   0.0997   0.3792   0.1469   0.1372   0.1358   5.5147   1.3429   3.5530   1.3615 1.961746 1.912411 
1 1 1   13   38   19 o   4.0707   0.9594   0.2054   0.0924   0.1655   0.1268   0.2505   0.1348   3.7202   1.3357   4.4212   1.3777 -0.7010698 1.918894 
1 1 1   13   38   20 o   3.6229   0.9046   0.1438   0.0893   0.2378   0.1241   0.0431   0.1285   4.3458   1.3157   2.9001   1.2418 1.445667 1.809223 
1 1 1   13   38   21 o   4.3748   0.9349   0.2419   0.0886   0.2487   0.1198   0.2337   0.1316   4.4640   1.2772   4.2856   1.3655 0.1784315 1.869745 
1 1 1   13   38   22 o   5.0183   0.8393   0.3050   0.0830   0.3049   0.1155   0.3052   0.1194   5.0309   1.1688   5.0057   1.2049 0.2517986E-01 1.678678 
1 1 1   13   38   23 o   2.6580   0.8195   0.0154   0.0826   0.0373   0.1151  -0.0079   0.1185   2.7654   1.1794   2.5507   1.1380 0.2147288 1.638941 
1 1 1   13   38   24 o   4.4919   0.7987   0.2433   0.0766   0.3567   0.1092   0.1332   0.1076   5.5639   1.0192   3.4200   1.2301 2.143871 1.597433 
1 1 1   13   38   25 o   2.7276   0.8115   0.0389   0.0760   0.0699   0.1087   0.0093   0.1064   2.9271   1.1872   2.5282   1.1067 0.3988647 1.623010 
1 1 1   13   38   26 o   3.9425   0.8667   0.1896   0.0767   0.1535   0.1093   0.2247   0.1077   3.6002   1.2454   4.2848   1.2058 -0.6845598 1.733465 
1 1 1   13   38   27 f   6.2061   0.5775   0.4175   0.0716   0.4110   0.1034   0.4234   0.0992   6.1455   0.8415   6.2668   0.7912 -0.1212592 1.154991 
1 1 1   13   38   28 o   4.7908   0.7717   0.2712   0.0722   0.2747   0.1059   0.2682   0.0986   4.7994   1.1225   4.7821   1.0593 0.1726341E-01 1.543438 
1 1 1   13   38   29 f   2.8329   0.7600   0.0453   0.0688  -0.0640   0.0975   0.1538   0.0972   2.0664   0.9639   3.5994   1.1752 -1.532939 1.519950 
1 1 1   13   38   30 f   3.9190   0.7952   0.1847   0.0663   0.2122   0.0917   0.1545   0.0960   4.2315   1.0794   3.6064   1.1680 0.6250317 1.590399 
1 1 1   13   38   31 o   2.3264   0.6878  -0.0139   0.0607   0.0872   0.0869  -0.1104   0.0848   2.9350   1.0983   1.7178   0.8283 1.217180 1.375629 
1 1 1   13   38   32 o   4.5959   0.5912   0.2329   0.0531   0.2198   0.0757   0.2455   0.0745   4.4148   0.8888   4.7770   0.7798 -0.3622146 1.182417 
1 1 1   13   38   33 o   2.5736   0.7045   0.0557   0.0525   0.0796   0.0739   0.0314   0.0746   2.7917   1.0182   2.3554   0.9738 0.4363437 1.408911 
1 1 1   13   38   34 o   2.8762   0.7046   0.0892   0.0495   0.0913   0.0707   0.0873   0.0693   2.9015   1.0018   2.8509   0.9911 0.5057573E-01 1.409183 
1 1 1   13   38   35 o   2.4548   0.6457   0.0395   0.0476   0.1049   0.0677  -0.0246   0.0670   3.0514   0.9798   1.8581   0.8412 1.193294 1.291356 
1 1 1   13   38   36 o   2.3607   0.6522   0.0438   0.0450   0.0285   0.0634   0.0594   0.0638   2.2065   0.9029   2.5149   0.9414 -0.3083870 1.304377 
1 1 1   13   38   37 o   2.8791   0.6512   0.0920   0.0425   0.0850   0.0607   0.0988   0.0594   2.7920   0.9289   2.9661   0.9128 -0.1740727 1.302328 
1 1 1   13   38   38 o   4.2376   0.4467   0.1888   0.0378   0.1767   0.0538   0.2007   0.0531   4.0947   0.6564   4.3805   0.6060 -0.2857757 0.8933623 
1 1 1   13   39    0 o   12.145   0.4359   1.5134   0.1489   1.5134   0.1489   1.5134   0.1489   12.145   0.6164   12.145   0.6164 0.000000 0.000000 
1 1 1   13   39    1 o   5.2733   0.9640   0.3422   0.1056   0.4429   0.1492   0.2411   0.1495   6.1199   1.2620   4.4266   1.4575 1.693330 1.927970 
1 1 1   13   39    2 o   4.0454   1.0276   0.1914   0.1061   0.1795   0.1487   0.2037   0.1515   3.9557   1.4440   4.1351   1.4624 -0.1794503 2.055161 
1 1 1   13   39    3 o   3.4698   0.9676   0.0874   0.1066  -0.0244   0.1488   0.2053   0.1529   2.7958   1.2602   4.1438   1.4686 -1.348001 1.935207 
1 1 1   13   39    4 o   7.0361   0.7366   0.5498   0.1035   0.5229   0.1477   0.5756   0.1450   6.8419   1.0793   7.2303   1.0028 -0.3884077 1.473285 
1 1 1   13   39    5 o   3.1907   0.9506   0.0602   0.1043   0.0944   0.1477   0.0262   0.1473   3.3758   1.3789   3.0056   1.3088 0.3702035 1.901136 
1 1 1   13   39    6 o   4.1855   1.0154   0.2142   0.1027   0.2208   0.1446   0.2074   0.1460   4.2381   1.4336   4.1329   1.4383 0.1052036 2.030733 
1 1 1   13   39    7 o   3.3050   0.9520   0.0919   0.0992   0.0945   0.1387   0.0892   0.1420   3.3117   1.3422   3.2983   1.3505 0.1339579E-01 1.904014 
1 1 1   13   39    8 f   4.6197   1.0462   0.2738   0.1088   0.2697   0.1689   0.2768   0.1422   4.5574   1.5492   4.6821   1.4064 -0.1247110 2.092356 
1 1 1   13   39    9 f   6.2230   0.8136   0.4521   0.0988   0.4968   0.1386   0.4061   0.1407   6.6474   1.0427   5.7986   1.2493 0.8488293 1.627261 
1 1 1   13   39   10 o   2.9329   0.8948   0.0325   0.0965  -0.0043   0.1342   0.0721   0.1390   2.7174   1.2116   3.1484   1.3171 -0.4309883 1.789631 
1 1 1   13   39   11 o   4.2914   1.0088   0.2358   0.1008   0.2244   0.1352   0.2500   0.1512   4.2037   1.3863   4.3791   1.4659 -0.1754160 2.017582 
1 1 1   13   39   12 o   3.0566   0.9231   0.0551   0.0998   0.0408   0.1371   0.0712   0.1456   2.9486   1.2730   3.1646   1.3371 -0.2160289 1.846214 
1 1 1   13   39   13 f   7.0169   0.7200   0.5537   0.1008   0.5171   0.1374   0.5965   0.1484   6.7688   1.0151   7.2651   1.0214 -0.4963164 1.440040 
1 1 1   13   39   14 o   5.1376   0.9514   0.3371   0.1000   0.3862   0.1389   0.2844   0.1440   5.5980   1.2698   4.6772   1.4171 0.9208207 1.902779 
1 1 1   13   39   15 o   5.4804   0.9174   0.3716   0.0989   0.3382   0.1344   0.4111   0.1461   5.2059   1.2947   5.7550   1.3001 -0.5490832 1.834802 
1 1 1   13   39   16 o   3.2632   0.9259   0.0828   0.0966   0.1753   0.1407   0.0004   0.1328   3.8111   1.4033   2.7153   1.2082 1.095868 1.851776 
1 1 1   13   39   17 o   9.3789   0.4904   0.9294   0.0918   0.9885   0.1347   0.8780   0.1255   9.6535   0.6976   9.1043   0.6895 0.5492458 0.9808558 
1 1 1   13   39   18 o   3.8603   0.9705   0.1827   0.0944   0.1799   0.1353   0.1854   0.1319   3.8404   1.3797   3.8802   1.3652 -0.3981638E-01 1.940955 
1 1 1   13   39   19 o   3.2059   0.9007   0.0965   0.0870   0.0685   0.1221   0.1255   0.1241   3.0071   1.2447   3.4046   1.3023 -0.3974504 1.801430 
1 1 1   13   39   20 o   3.8640   0.8824   0.1814   0.0778   0.1620   0.1078   0.2025   0.1125   3.6774   1.2375   4.0507   1.2581 -0.3733280 1.764758 
1 1 1   13   39   21 o   3.2704   0.8504   0.1170   0.0736   0.1020   0.1062   0.1309   0.1020   3.1543   1.2053   3.3865   1.2000 -0.2321424 1.700839 
1 1 1   13   39   22 o   3.6187   0.8601   0.1551   0.0740   0.1784   0.1053   0.1322   0.1042   3.8341   1.2209   3.4032   1.2118 0.4309485 1.720181 
1 1 1   13   39   23 o   2.6002   0.7834   0.0211   0.0735  -0.0262   0.1038   0.0685   0.1040   2.3130   1.0471   2.8874   1.1655 -0.5743985 1.566764 
1 1 1   13   39   24 o   2.8942   0.8315   0.0670   0.0754   0.0628   0.1084   0.0709   0.1049   2.8780   1.1796   2.9104   1.1722 -0.3241014E-01 1.662923 
1 1 1   13   39   25 o   2.7830   0.7873   0.0589   0.0681   0.0193   0.0968   0.0977   0.0958   2.4931   1.0728   3.0729   1.1527 -0.5797498 1.574690 
1 1 1   13   39   26 f   5.2063   0.6565   0.3187   0.0641   0.2003   0.0935   0.4235   0.0880   4.0933   1.1133   6.3193   0.6961 -2.226059 1.312985 
1 1 1   13   39   27 o   2.1428   0.6874  -0.0299   0.0640  -0.0387   0.0951  -0.0226   0.0864   2.1543   0.9834   2.1314   0.9606 0.2289963E-01 1.374708 
1 1 1   13   39   28 o   2.5272   0.7209   0.0464   0.0562   0.0544   0.0796   0.0385   0.0794   2.5946   1.0301   2.4598   1.0088 0.1347768 1.441832 
1 1 1   13   39   29 o   2.2219   0.6772  -0.0040   0.0581   0.0488   0.0784  -0.0687   0.0867   2.5361   1.0167   1.9077   0.8948 0.6284378 1.354370 
1 1 1   13   39   30 o   5.6125   0.4473   0.3319   0.0500   0.3520   0.0691   0.3100   0.0723   5.8057   0.5955   5.4192   0.6675 0.3865848 0.8945657 
1 1 1   13   39   31 o   3.0805   0.6953   0.1073   0.0484   0.1016   0.0692   0.1127   0.0677   3.0149   0.9915   3.1462   0.9752 -0.1312680 1.390657 
1 1 1   13   39   32 o   2.6436   0.6745   0.0696   0.0461   0.0866   0.0660   0.0534   0.0644   2.8310   0.9688   2.4563   0.9388 0.3746538 1.349028 
1 1 1   13   39   33 o   2.4172   0.6546   0.0490   0.0449   0.0688   0.0643   0.0301   0.0628   2.6205   0.9498   2.2139   0.9011 0.4065390 1.309238 
1 1 1   13   39   34 o   2.4035   0.6388   0.0508   0.0425   0.0713   0.0600   0.0302   0.0603   2.6216   0.9213   2.1853   0.8851 0.4362607 1.277524 
1 1 1   13   39   35 o   2.2210   0.6124   0.0335   0.0406   0.0636   0.0589   0.0064   0.0559   2.5266   0.9102   1.9154   0.8197 0.6112864 1.224838 
1 1 1   13   40    0 o   2.8219   1.0919   0.1361   0.1227   0.1361   0.1227   0.1361   0.1227   2.8219   1.5442   2.8219   1.5442 0.000000 0.000000 
1 1 1   13   40    1 o   5.9860   0.7171   0.4081   0.0839   0.4255   0.1184   0.3906   0.1190   6.1787   0.9583   5.7934   1.0671 0.3852630 1.434209 
1 1 1   13   40    2 o   5.9194   0.7467   0.4050   0.0858   0.4614   0.1213   0.3483   0.1215   6.4466   0.9405   5.3922   1.1599 1.054416 1.493304 
1 1 1   13   40    3 o   5.3620   0.7833   0.3442   0.0846   0.1801   0.1176   0.5203   0.1218   3.8389   1.2929   6.8850   0.8847 -3.046026 1.566615 
1 1 1   13   40    4 o   6.2624   0.7063   0.4490   0.0831   0.3092   0.1153   0.6001   0.1199   5.0734   1.1611   7.4515   0.8045 -2.378102 1.412576 
1 1 1   13   40    5 o   3.3054   0.9038   0.1125   0.0854   0.0889   0.1207   0.1363   0.1209   3.1319   1.2590   3.4788   1.2971 -0.3469675 1.807627 
1 1 1   13   40    6 o   6.4732   0.6418   0.4617   0.0830   0.4429   0.1156   0.4817   0.1193   6.3338   0.9128   6.6125   0.9024 -0.2786555 1.283562 
1 1 1   13   40    7 o   2.6546   0.8138   0.0069   0.0830   0.0723   0.1166  -0.0601   0.1180   2.9963   1.2250   2.3128   1.0716 0.6835256 1.627587 
1 1 1   13   40    8 o   2.9999   0.8626   0.0709   0.0827   0.0314   0.1188   0.1080   0.1151   2.7605   1.1883   3.2394   1.2507 -0.4788888 1.725197 
1 1 1   13   40    9 o   2.6437   0.8022  -0.0162   0.0859  -0.1621   0.1277   0.1043   0.1161   2.0703   1.0018   3.2171   1.2531 -1.146862 1.604350 
1 1 1   13   40   10 o   3.5470   0.8619   0.1418   0.0778   0.0754   0.1098   0.2089   0.1103   2.9747   1.1988   4.1194   1.2388 -1.144714 1.723875 
1 1 1   13   40   11 o   4.0542   0.8812   0.2023   0.0784   0.2127   0.1104   0.1917   0.1112   4.1570   1.2373   3.9514   1.2549 0.2056868 1.762320 
1 1 1   13   40   12 o   5.8499   0.7024   0.3910   0.0790   0.4126   0.1056   0.3635   0.1191   6.1472   0.8588   5.5526   1.1116 0.5945516 1.404727 
1 1 1   13   40   13 o   4.4091   0.8318   0.2357   0.0754   0.1975   0.1054   0.2757   0.1080   4.0223   1.2111   4.7959   1.1406 -0.7735205 1.663636 
1 1 1   13   40   14 o   3.4672   0.8222   0.1292   0.0740   0.2186   0.1049   0.0405   0.1044   4.2360   1.1892   2.6984   1.1358 1.537622 1.644491 
1 1 1   13   40   15 o   7.1803   0.4887   0.5466   0.0700   0.5971   0.0997   0.4975   0.0983   7.5237   0.6625   6.8368   0.7187 0.6868801 0.9774327 
1 1 1   13   40   16 o   2.8489   0.8024   0.0635   0.0705   0.0209   0.0991   0.1070   0.1002   2.5256   1.0861   3.1722   1.1813 -0.6465666 1.604732 
1 1 1   13   40   17 f   4.8522   0.8136   0.2789   0.0774   0.3223   0.1177   0.2458   0.1029   5.1802   1.1641   4.5243   1.1371 0.6558619 1.627299 
1 1 1   13   40   18 o   3.2563   0.8972   0.1078   0.0842   0.0942   0.1275   0.1183   0.1121   3.2023   1.2912   3.3102   1.2461 -0.1078699 1.794424 
1 1 1   13   40   19 o   2.2351   0.7374  -0.0693   0.0808  -0.0719   0.1150  -0.0668   0.1136   2.2317   1.0430   2.2386   1.0427 -0.6931543E-02 1.474800 
1 1 1   13   40   20 o   3.0603   0.8662   0.0358   0.0943   0.1824   0.1292  -0.1311   0.1379   3.8552   1.3519   2.2653   1.0833 1.589906 1.732407 
1 1 1   13   40   21 o   5.8710   0.6402   0.3866   0.0720   0.3117   0.1020   0.4609   0.1016   5.1949   1.0184   6.5472   0.7762 -1.352336 1.280479 
1 1 1   13   40   22 o   3.2844   0.8283   0.1156   0.0713   0.1683   0.1014   0.0641   0.1002   3.7404   1.1992   2.8285   1.1430 0.9119830 1.656629 
1 1 1   13   40   23 o   2.2332   0.7133  -0.0301   0.0684  -0.0645   0.0953   0.0063   0.0982   2.0365   0.9510   2.4299   1.0632 -0.3934147 1.426501 
1 1 1   13   40   24 o   3.6201   0.7939   0.1543   0.0646   0.1196   0.0910   0.1896   0.0917   3.2556   1.1353   3.9846   1.1099 -0.7290151 1.587724 
1 1 1   13   40   25 f   2.7473   0.7433   0.0593   0.0597   0.1169   0.0882   0.0107   0.0810   3.2226   1.1181   2.2720   0.9798 0.9505737 1.486651 
1 1 1   13   40   26 o   3.4451   0.7428   0.1393   0.0564   0.1162   0.0843   0.1580   0.0760   3.2074   1.0944   3.6828   1.0046 -0.4753897 1.485542 
1 1 1   13   40   27 o   2.5101   0.6930   0.0446   0.0531  -0.0011   0.0757   0.0889   0.0745   2.1292   0.9326   2.8911   1.0253 -0.7618773 1.386009 
1 1 1   13   40   28 o   3.1501   0.7342   0.1127   0.0537   0.1195   0.0719   0.1040   0.0808   3.2284   1.0058   3.0718   1.0698 0.1565897 1.468369 
1 1 1   13   40   29 o   3.2221   0.6840   0.1163   0.0494   0.0765   0.0686   0.1590   0.0710   2.7301   0.9824   3.7141   0.9520 -0.9840512 1.367990 
1 1 1   13   40   30 o   2.7445   0.6718   0.0779   0.0458   0.1041   0.0659   0.0534   0.0636   3.0395   0.9660   2.4495   0.9339 0.5899718 1.343609 
1 1 1   13   40   31 o   2.5236   0.6790   0.0578   0.0475   0.0601   0.0656   0.0554   0.0688   2.5354   0.9533   2.5118   0.9673 0.2362776E-01 1.358093 
1 1 1   13   41    0 o   3.1550   1.0585   0.1642   0.1066   0.1642   0.1066   0.1642   0.1066   3.1550   1.4969   3.1550   1.4969 0.000000 0.000000 
1 1 1   13   41    1 o   2.5226   0.7765  -0.0064   0.0770   0.0668   0.1093  -0.0785   0.1085   2.9111   1.1874   2.1342   1.0010 0.7768545 1.553035 
1 1 1   13   41    2 o   5.1496   0.7538   0.3109   0.0751   0.3314   0.1051   0.2896   0.1073   5.3613   1.0166   4.9378   1.1132 0.4235058 1.507540 
1 1 1   13   41    3 o   6.1046   0.6085   0.4069   0.0743   0.4136   0.1065   0.4006   0.1036   6.1503   0.8657   6.0588   0.8552 0.9143972E-01 1.216921 
1 1 1   13   41    4 o   3.9228   0.8549   0.1863   0.0750   0.2273   0.1065   0.1460   0.1056   4.3164   1.1943   3.5293   1.2235 0.7870736 1.709801 
1 1 1   13   41    5 o   2.2146   0.7258  -0.0588   0.0766  -0.0674   0.1090  -0.0503   0.1077   2.1854   1.0192   2.2438   1.0336 -0.5839300E-01 1.451599 
1 1 1   13   41    6 o   3.4624   0.8552   0.1353   0.0747   0.0897   0.1044   0.1831   0.1070   3.0482   1.1880   3.8765   1.2305 -0.8283360 1.710423 
1 1 1   13   41    7 o   5.4401   0.6709   0.3332   0.0712   0.3532   0.0997   0.3124   0.1018   5.6764   0.8784   5.2038   1.0142 0.4725246 1.341707 
1 1 1   13   41    8 o   3.7412   0.8414   0.1676   0.0719   0.2004   0.1016   0.1347   0.1017   4.0632   1.1805   3.4192   1.1994 0.6439574 1.682854 
1 1 1   13   41    9 o   3.1838   0.8515   0.1059   0.0741   0.1104   0.1092   0.1021   0.1010   3.2349   1.2263   3.1327   1.1817 0.1021962 1.703024 
1 1 1   13   41   10 o   2.4575   0.7717  -0.0103   0.0774  -0.0624   0.1173   0.0299   0.1031   2.2958   1.0655   2.6192   1.1166 -0.3233764 1.543393 
1 1 1   13   41   11 o   2.4901   0.7628   0.0130   0.0706   0.0331   0.0995  -0.0074   0.1003   2.6072   1.1035   2.3730   1.0534 0.2341602 1.525575 
1 1 1   13   41   12 o   2.9438   0.8093   0.0749   0.0709   0.0263   0.1003   0.1235   0.1003   2.5714   1.0991   3.3162   1.1883 -0.7448490 1.618638 
1 1 1   13   41   13 o   2.4585   0.7667  -0.0203   0.0777   0.0576   0.1075  -0.1056   0.1125   2.8369   1.1706   2.0802   0.9904 0.7566898 1.533366 
1 1 1   13   41   14 o   2.5925   0.7892   0.0211   0.0746  -0.0016   0.1063   0.0432   0.1047   2.4671   1.0913   2.7179   1.1403 -0.2507699 1.578361 
1 1 1   13   41   15 o   3.3574   0.8784   0.1248   0.0782   0.1300   0.1101   0.1194   0.1112   3.3995   1.2421   3.3154   1.2423 0.8408022E-01 1.756729 
1 1 1   13   41   16 o   4.7342   0.7566   0.2637   0.0700   0.2639   0.0981   0.2634   0.0998   4.7422   1.0610   4.7261   1.0789 0.1611805E-01 1.513216 
1 1 1   13   41   17 o   2.7353   0.7871   0.0402   0.0715  -0.0265   0.1002   0.1094   0.1020   2.2714   1.0284   3.1993   1.1918 -0.9278929 1.574126 
1 1 1   13   41   18 o   1.9667   0.6593  -0.1015   0.0707  -0.1532   0.1003  -0.0506   0.0996   1.7836   0.8693   2.1499   0.9915 -0.3663594 1.318633 
1 1 1   13   41   19 o   2.0418   0.6689  -0.0585   0.0651  -0.0905   0.0897  -0.0230   0.0945   1.8579   0.8845   2.2256   1.0038 -0.3676848 1.337880 
1 1 1   13   41   20 o   2.5370   0.7299   0.0317   0.0615  -0.0259   0.0870   0.0891   0.0869   2.1212   0.9596   2.9528   1.1000 -0.8315029 1.459731 
1 1 1   13   41   21 o   2.4174   0.7174   0.0274   0.0588   0.0138   0.0824   0.0415   0.0839   2.3080   0.9916   2.5268   1.0372 -0.2188065 1.434897 
1 1 1   13   41   22 o   2.5157   0.7321   0.0375   0.0601   0.0629   0.0842   0.0112   0.0858   2.7029   1.0639   2.3285   1.0061 0.3743830 1.464264 
1 1 1   13   41   23 o   2.5521   0.7141   0.0359   0.0588   0.1014   0.0830  -0.0300   0.0832   3.0526   1.0821   2.0516   0.9320 1.001061 1.428146 
1 1 1   13   41   24 o   2.7529   0.7541   0.0659   0.0605   0.0349   0.0864   0.0958   0.0847   2.5004   1.0418   3.0055   1.0905 -0.5051265 1.508182 
1 1 1   13   41   25 o   2.1111   0.6813  -0.0376   0.0644  -0.0393   0.0892  -0.0357   0.0929   2.0796   0.9506   2.1425   0.9764 -0.6292820E-01 1.362691 
1 1 1   13   41   26 f   2.5810   0.7112   0.0568   0.0530   0.0671   0.0763   0.0473   0.0736   2.6825   1.0229   2.4795   0.9885 0.2029791 1.422453 
1 1 1   13   41   27 o   2.3853   0.6572   0.0255   0.0511   0.0954   0.0716  -0.0470   0.0729   2.9511   1.0088   1.8194   0.8427 1.131678 1.314494 
1 1 1   13   42    0 o   4.2458   0.7979   0.2248   0.0826   0.2248   0.0826   0.2248   0.0826   4.2458   1.1283   4.2458   1.1283 0.000000 0.000000 
1 1 1   13   42    1 o   2.3236   0.7135   0.0080   0.0616   0.0153   0.0867   0.0006   0.0876   2.3652   1.0166   2.2820   1.0014 0.8316755E-01 1.426975 
1 1 1   13   42    2 o   2.4973   0.7410   0.0315   0.0624   0.0386   0.0916   0.0254   0.0853   2.5747   1.0725   2.4199   1.0228 0.1548188 1.482028 
1 1 1   13   42    3 o   2.4036   0.7183   0.0208   0.0604   0.0495   0.0854  -0.0078   0.0854   2.6019   1.0538   2.2053   0.9765 0.3965392 1.436658 
1 1 1   13   42    4 o   3.6205   0.7626   0.1545   0.0595   0.1681   0.0840   0.1408   0.0842   3.7736   1.0664   3.4674   1.0905 0.3062127 1.525244 
1 1 1   13   42    5 o   3.0777   0.7615   0.1021   0.0589   0.0720   0.0827   0.1330   0.0839   2.7710   1.0624   3.3844   1.0912 -0.6133251 1.523017 
1 1 1   13   42    6 o   2.5040   0.7206   0.0342   0.0589  -0.0093   0.0825   0.0793   0.0840   2.1616   0.9581   2.8464   1.0766 -0.6848106 1.441178 
1 1 1   13   42    7 o   3.4011   0.7579   0.1326   0.0593   0.1745   0.0842   0.0912   0.0836   3.8457   1.0610   2.9564   1.0825 0.8892670 1.515772 
1 1 1   13   42    8 o   4.3409   0.7133   0.2191   0.0611   0.2613   0.0876   0.1791   0.0854   4.7885   0.9483   3.8932   1.0658 0.8952630 1.426607 
1 1 1   13   42    9 o   2.5251   0.7360   0.0345   0.0614   0.0709   0.0876  -0.0007   0.0860   2.7938   1.0883   2.2565   0.9913 0.5373261 1.472076 
1 1 1   13   42   10 o   2.2290   0.6984  -0.0081   0.0619  -0.0054   0.0895  -0.0106   0.0856   2.2679   1.0025   2.1901   0.9725 0.7773161E-01 1.396709 
1 1 1   13   42   11 o   2.5250   0.7383   0.0268   0.0637   0.0817   0.0903  -0.0275   0.0897   2.9041   1.1112   2.1458   0.9723 0.7583249 1.476546 
1 1 1   13   42   12 o   3.4844   0.7411   0.1416   0.0564   0.1190   0.0801   0.1638   0.0793   3.2295   1.0669   3.7393   1.0289 -0.5098000 1.482179 
1 1 1   13   42   13 f   3.2402   0.7506   0.1198   0.0562   0.1102   0.0785   0.1298   0.0803   3.1320   1.0566   3.3484   1.0665 -0.2164001 1.501274 
1 1 1   13   42   14 o   2.6215   0.7051   0.0521   0.0534   0.0081   0.0717   0.1069   0.0800   2.1425   0.9228   3.1006   1.0662 -0.9580705 1.410108 
1 1 1   13   42   15 o   2.0975   0.6434   0.0007   0.0505  -0.0209   0.0713   0.0227   0.0717   1.9418   0.8738   2.2533   0.9445 -0.3114892 1.286761 
1 1 1   13   42   16 o   2.4827   0.6627   0.0428   0.0503  -0.0248   0.0737   0.1014   0.0687   1.9534   0.8834   3.0119   0.9881 -1.058525 1.325434 
1 1 1   13   42   17 o   2.3447   0.6453   0.0288   0.0481  -0.0306   0.0682   0.0875   0.0678   1.8408   0.8382   2.8486   0.9814 -1.007776 1.290625 
1 1 1   13   42   18 o   2.2450   0.6555   0.0238   0.0481   0.0488   0.0710   0.0025   0.0655   2.4699   0.9753   2.0201   0.8761 0.4497302 1.310990 
1 1 1   13   42   19 o   2.2074   0.6443   0.0251   0.0464   0.0389   0.0653   0.0109   0.0660   2.3230   0.9292   2.0917   0.8928 0.2313168 1.288594 
1 1 1   13   42   20 o   2.1849   0.6292   0.0246   0.0444  -0.0022   0.0627   0.0514   0.0629   1.9478   0.8512   2.4220   0.9269 -0.4742151 1.258447 
1 1 1   13   42   21 o   2.1647   0.6117   0.0164   0.0441   0.0697   0.0622  -0.0374   0.0624   2.6179   0.9359   1.7116   0.7878 0.9063057 1.223314 
1 1 1   13   42   22 o   1.7378   0.5564  -0.0253   0.0419  -0.0374   0.0596  -0.0134   0.0590   1.6655   0.7678   1.8101   0.8055 -0.1445519 1.112829 
1 1 1   13   43    0 o   1.5338   0.7047   0.0070   0.0710   0.0070   0.0710   0.0070   0.0710   1.5338   0.9967   1.5338   0.9967 0.000000 0.000000 
1 1 1   13   43    1 o   2.4425   0.6722   0.0430   0.0495   0.0039   0.0701   0.0817   0.0698   2.0924   0.9070   2.7925   0.9922 -0.7000387 1.344301 
1 1 1   13   43    2 o   6.5226   0.3444   0.4379   0.0449   0.4440   0.0644   0.4321   0.0627   6.5657   0.4901   6.4794   0.4839 0.8629942E-01 0.6887473 
1 1 1   13   43    3 o   2.7406   0.7215   0.0715   0.0540   0.0448   0.0760   0.0986   0.0766   2.4800   0.9984   3.0012   1.0418 -0.5212836 1.442964 
1 1 1   13   43    4 o   3.6074   0.6815   0.1496   0.0519   0.2009   0.0743   0.1006   0.0726   4.2035   0.9091   3.0112   1.0156 1.192309 1.363050 
1 1 1   13   43    5 o   2.8390   0.7250   0.0829   0.0533   0.0650   0.0752   0.1009   0.0756   2.6543   1.0143   3.0238   1.0364 -0.3694344 1.450097 
1 1 1   13   43    6 o   3.0695   0.7321   0.1032   0.0547   0.0699   0.0777   0.1360   0.0771   2.7187   1.0332   3.4204   1.0374 -0.7017481 1.464135 
1 1 1   13   43    7 o   2.5834   0.7012   0.0588   0.0511   0.0430   0.0716   0.0754   0.0731   2.4226   0.9714   2.7442   1.0114 -0.3216588 1.402311 
1 1 1   13   43    8 o   2.4964   0.6857   0.0486   0.0506   0.0803   0.0714   0.0167   0.0717   2.7857   1.0024   2.2071   0.9358 0.5786016 1.371324 
1 1 1   13   43    9 o   2.0099   0.6272  -0.0072   0.0493  -0.0066   0.0695  -0.0078   0.0699   2.0115   0.8870   2.0082   0.8870 0.3241777E-02 1.254409 
1 1 1   13   43   10 o   3.1001   0.6619   0.1090   0.0445   0.1147   0.0626   0.1032   0.0633   3.1741   0.9276   3.0261   0.9445 0.1480167 1.323785 
1 1 1   13   43   11 o   2.6238   0.6677   0.0696   0.0448   0.0661   0.0634   0.0731   0.0634   2.5845   0.9426   2.6630   0.9458 -0.7848883E-01 1.335321 
1 1 1   13   43   12 o   3.0746   0.6748   0.1070   0.0457   0.1059   0.0670   0.1079   0.0626   3.0630   0.9737   3.0861   0.9346 -0.2307987E-01 1.349695 
1 1 1   13   43   13 o   2.7244   0.6490   0.0792   0.0423   0.0622   0.0600   0.0961   0.0598   2.5180   0.9171   2.9308   0.9187 -0.4127715 1.298069 
1 1 1   13   43   14 o   1.7601   0.5680  -0.0309   0.0445  -0.0344   0.0620  -0.0272   0.0641   1.7220   0.7893   1.7982   0.8171 -0.7616127E-01 1.136036 
1 1 1   13   43   15 o   2.1977   0.6270   0.0316   0.0425   0.0309   0.0595   0.0323   0.0608   2.1830   0.8814   2.2123   0.8920 -0.2933478E-01 1.253975 
1 1 1   13   43   16 o   2.4326   0.6494   0.0457   0.0445   0.0868   0.0674   0.0138   0.0593   2.8385   0.9780   2.0267   0.8547 0.8117628 1.298877 
1 1 1   13   44    0 o   3.8390   0.8920   0.1996   0.0856   0.1996   0.0856   0.1996   0.0856   3.8390   1.2614   3.8390   1.2614 0.000000 0.000000 
1 1 1   13   44    1 o   3.6834   0.8174   0.1625   0.0670   0.1704   0.0880   0.1516   0.1032   3.7880   1.0982   3.5787   1.2110 0.2093024 1.634852 
1 1 1   13   44    2 o   2.4375   0.7485   0.0113   0.0679   0.0221   0.0925  -0.0012   0.1000   2.4697   1.0554   2.4052   1.0618 0.6452775E-01 1.497052 
1 1 1   13   44    3 o   3.2564   0.9191   0.1005   0.0871   0.1122   0.1487   0.0943   0.1075   3.4126   1.3873   3.1002   1.2061 0.3123910 1.838260 
1 1 1   14    1    0 o   37.021   3.2259   14.325   3.2935   14.325   3.2935   14.325   3.2935   37.021   4.5621   37.021   4.5621 0.000000 0.000000 
1 1 1   14    1    1 o  223.768   1.4072  500.607   6.2966  493.382   8.7940  508.207   9.0197  222.112   1.9796  225.424   2.0006 -3.312042 2.814492 
1 1 1   14    1    2 o  584.216   2.9230  3414.05   34.149  3441.94   48.730  3387.13   47.871  586.560   4.1538  581.873   4.1135 4.686584 5.845983 
1 1 1   14    1    3 o  923.673   4.5199  8539.82   83.498  8518.52  117.730  8561.38  118.440  922.515   6.3810  924.830   6.4033 -2.315002 9.039864 
1 1 1   14    1    4 o  461.633   2.4629  2131.41   22.737  2116.44   31.882  2146.90   32.434  459.984   3.4656  463.281   3.5004 -3.296356 4.925804 
1 1 1   14    1    5 o   40.965   3.0223   16.794   2.4752   17.326   3.4966   16.259   3.5042   41.617   4.2010   40.314   4.3461 1.302887 6.044617 
1 1 1   14    1    6 o  268.850   1.6224  722.829   8.7233  728.804   12.409  716.991   12.266  269.948   2.2984  267.752   2.2905 2.196686 3.244812 
1 1 1   14    1    7 o  519.268   2.7324  2695.86   28.365  2740.81   40.843  2653.99   39.423  523.445   3.9013  515.091   3.8268 8.354492 5.464879 
1 1 1   14    1    8 o  380.198   2.0898  1445.73   15.890  1442.55   22.395  1448.96   22.549  379.776   2.9485  380.619   2.9622 -0.8426819 4.179521 
1 1 1   14    1    9 o  120.762   1.5476  145.812   3.7373  143.479   5.2362  148.235   5.3360  119.777   2.1858  121.746   2.1914 -1.968613 3.095182 
1 1 1   14    1   10 o  612.661   3.3410  3753.57   40.924  3702.78   56.978  3807.69   58.816  608.384   4.6828  616.938   4.7667 -8.553589 6.682069 
1 1 1   14    1   11 o  431.738   2.5014  1864.99   21.585  1846.12   31.005  1882.73   30.069  429.617   3.6084  433.859   3.4653 -4.241547 5.002888 
1 1 1   14    1   12 o  500.724   2.6374  2506.97   26.405  2542.74   37.879  2473.16   36.827  504.196   3.7564  497.252   3.7030 6.943848 5.274738 
1 1 1   14    1   13 o  416.465   2.2376  1734.66   18.637  1741.83   26.459  1727.60   26.256  417.318   3.1702  415.611   3.1587 1.707397 4.475221 
1 1 1   14    1   14 o  816.225   4.1786  6665.96   68.214  6658.64   96.328  6673.33   96.611  815.776   5.9041  816.674   5.9149 -0.8985596 8.357288 
1 1 1   14    1   15 o  848.419   4.5761  7210.24   77.426  7304.13  105.950  7102.62  113.426  854.376   6.2004  842.461   6.7318 11.91492 9.152184 
1 1 1   14    1   16 f  276.483   1.7219  764.198   9.5066  759.207   13.065  769.814   13.859  275.524   2.3710  277.441   2.4976 -1.916565 3.443754 
1 1 1   14    1   17 o  435.222   2.4977  1892.37   21.684  1924.09   31.964  1865.32   29.513  438.594   3.6439  431.850   3.4171 6.743713 4.995432 
1 1 1   14    1   18 o  742.346   4.1081  5512.62   60.878  5541.10   88.962  5487.53   83.489  744.135   5.9775  740.556   5.6369 3.578674 8.216177 
1 1 1   14    1   19 o  465.966   2.3530  2171.74   21.929  2171.67   30.987  2171.82   31.037  465.958   3.3251  465.974   3.3303 -0.1632690E-01 4.706082 
1 1 1   14    1   20 o  181.811   1.5751  330.946   5.6927  333.928   7.6601  327.268   8.5079  182.728   2.0960  180.894   2.3516 1.833618 3.150158 
1 1 1   14    1   21 o  219.205   1.5620  479.943   6.8142  486.691   10.187  474.478   9.1673  220.596   2.3089  217.813   2.1044 2.782990 3.124001 
1 1 1   14    1   22 o  419.534   2.3517  1759.36   19.610  1749.64   26.273  1771.58   29.467  418.233   3.1409  420.835   3.5010 -2.601440 4.703401 
1 1 1   14    1   23 o  579.385   2.9987  3358.45   34.748  3352.25   48.999  3364.74   49.283  578.846   4.2324  579.923   4.2491 -1.076294 5.997387 
1 1 1   14    1   24 o  403.103   2.3140  1625.76   18.639  1616.31   26.878  1634.52   25.871  401.971   3.3433  404.234   3.2000 -2.263245 4.627899 
1 1 1   14    1   25 o  514.158   2.6809  2643.59   27.558  2607.62   38.337  2682.05   39.640  510.543   3.7545  517.773   3.8280 -7.230591 5.361881 
1 1 1   14    1   26 o  567.457   2.9345  3220.41   33.291  3271.14   47.895  3172.98   46.307  571.777   4.1883  563.138   4.1115 8.638611 5.869071 
1 1 1   14    1   27 o  125.327   1.6997  157.638   4.2127  153.359   6.4109  160.890   5.5888  123.823   2.5887  126.831   2.2032 -3.007927 3.399384 
1 1 1   14    1   28 o  195.048   1.5706  380.424   6.1260  372.851   8.5901  388.261   8.7386  193.073   2.2246  197.023   2.2177 -3.949524 3.141140 
1 1 1   14    1   29 o  257.141   2.0552  661.479   10.570  663.879   14.971  659.095   14.924  257.606   2.9059  256.676   2.9071 0.9298706 4.110408 
1 1 1   14    1   30 o  386.925   2.0543  1497.80   15.897  1496.69   22.409  1498.92   22.555  386.782   2.8968  387.069   2.9136 -0.2870483 4.108552 
1 1 1   14    1   31 o  250.939   1.5852  626.138   7.8033  648.902   12.401  611.217   10.040  254.685   2.4346  247.194   2.0308 7.491104 3.170414 
1 1 1   14    1   32 o  207.319   1.3308  429.837   5.4758  429.113   7.3040  430.765   8.2745  207.123   1.7632  207.514   1.9937 -0.3905640 2.661536 
1 1 1   14    1   33 f   78.580   1.1714   61.751   1.8407   60.489   2.5820   63.055   2.6250   77.764   1.6601   79.396   1.6531 -1.632210 2.342797 
1 1 1   14    1   34 o  209.774   1.2342  440.223   5.1777  443.850   7.3013  436.554   7.3436  210.644   1.7331  208.904   1.7577 1.739594 2.468404 
1 1 1   14    1   35 o   78.811   0.9643   62.048   1.5165   61.030   2.0682   63.232   2.2302   78.113   1.3239   79.509   1.4025 -1.395874 1.928614 
1 1 1   14    1   36 o  242.627   1.3863  588.946   6.7112  587.934   9.1748  590.111   9.8424  242.408   1.8924  242.847   2.0265 -0.4386749 2.772688 
1 1 1   14    1   37 o   25.079   3.0587   6.4105   1.5014   6.3127   2.1524   6.5031   2.0953   24.693   4.5273   25.464   4.1141 -0.7713966 6.117379 
1 1 1   14    1   38 o  115.900   1.1317  134.344   2.6178  135.206   3.8353  133.592   3.5818  116.246   1.6496  115.554   1.5499 0.6922607 2.263486 
1 1 1   14    1   39 o   78.951   1.4518   62.631   2.2622   60.902   3.4680   63.911   2.9846   77.992   2.2233   79.910   1.8675 -1.917793 2.903517 
1 1 1   14    1   40 o   81.042   1.0396   65.634   1.6832   67.447   2.4497   64.013   2.3167   82.100   1.4919   79.984   1.4482 2.116287 2.079204 
1 1 1   14    1   41 o   53.643   1.1262   28.798   1.2082   28.894   1.7161   28.704   1.7013   53.732   1.5969   53.555   1.5884 0.1770897 2.252393 
1 1 1   14    1   42 o   59.642   0.9950   35.591   1.1866   36.532   1.6888   34.673   1.6677   60.421   1.3975   58.863   1.4166 1.558167 1.989912 
1 1 1   14    1   43 o  158.388   1.0352  251.073   3.2771  250.649   4.5491  251.531   4.7250  158.252   1.4373  158.525   1.4903 -0.2729797 2.070469 
1 1 1   14    1   44 o   82.029   0.9054   67.331   1.4850   67.595   2.1286   67.081   2.0727   82.185   1.2950   81.873   1.2658 0.3116531 1.810850 
1 1 1   14    1   45 o   23.061   1.8122   5.3370   0.8349   5.0206   1.1740   5.6608   1.1877   22.368   2.6244   23.755   2.4999 -1.387197 3.624487 
1 1 1   14    1   46 o   84.388   0.7782   71.274   1.3132   72.357   1.8515   70.177   1.8628   85.034   1.0887   83.741   1.1123 1.292137 1.556378 
1 1 1   14    1   47 o   67.730   0.7351   45.915   0.9955   46.472   1.3993   45.345   1.4166   68.147   1.0267   67.314   1.0523 0.8329163 1.470134 
1 1 1   14    1   48 o   28.674   1.1697   8.2177   0.6698   7.6463   0.9230   8.8534   0.9736   27.623   1.6706   29.725   1.6376 -2.101820 2.339413 
1 1 1   14    1   49 o   85.727   0.6970   73.538   1.1949   74.253   1.7095   72.856   1.6707   86.133   0.9923   85.320   0.9791 0.8127441 1.394060 
1 1 1   14    1   50 o  108.514   0.7491  117.889   1.6257  118.406   2.2984  117.372   2.2997  108.752   1.0567  108.276   1.0620 0.4766006 1.498149 
1 1 1   14    1   51 o   50.513   0.6728   25.610   0.6772   26.494   0.9288   24.608   0.9896   51.448   0.9026   49.578   0.9980 1.870296 1.345659 
1 1 1   14    1   52 o   86.908   0.6411   75.591   1.1140   76.474   1.5999   74.759   1.5520   87.400   0.9153   86.416   0.8980 0.9841995 1.282250 
1 1 1   14    1   53 f   73.469   0.5866   54.021   0.8618   54.760   1.2350   53.320   1.2031   73.958   0.8349   72.980   0.8243 0.9781265 1.173250 
1 1 1   14    1   54 o   29.315   0.7515   8.6422   0.4335   8.7890   0.5674   8.4363   0.6719   29.621   0.9578   29.009   1.1581 0.6119213 1.502900 
1 1 1   14    1   55 o   46.838   0.6996   22.132   0.6135   21.574   1.0701   22.406   0.7488   46.375   1.1537   47.300   0.7915 -0.9246597 1.399163 
1 1 1   14    1   56 o   11.956   1.5205   1.4850   0.3502   1.5495   0.4636   1.3995   0.5342   12.386   1.8717   11.527   2.3969 0.8587790 3.041077 
1 1 1   14    1   57 o   29.902   0.6012   9.0576   0.3557   9.9422   0.4856   8.0335   0.5225   31.500   0.7707   28.304   0.9229 3.196650 1.202450 
1 1 1   14    1   58 f   44.340   0.5856   19.698   0.4958   19.648   0.6154   19.791   0.8371   44.279   0.6949   44.400   0.9427 -0.1214790 1.171104 
1 1 1   14    1   59 o   5.1221   1.4894   0.0652   0.2546   0.2225   0.3423  -0.1296   0.3808   5.6239   2.1597   4.6202   2.0517 1.003699 2.978857 
1 1 1   14    1   60 o   16.332   0.6337   2.7231   0.1971   2.8262   0.2467   2.5407   0.3280   16.781   0.7349   15.883   1.0326 0.8983974 1.267434 
1 1 1   14    1   61 o   22.736   0.4300   5.3167   0.1808   5.5536   0.2203   4.8283   0.3164   23.545   0.4679   21.927   0.7216 1.618334 0.8600172 
1 1 1   14    1   62 o   22.861   0.3125   5.2672   0.1204   5.2941   0.1376   5.1790   0.2494   22.998   0.2991   22.723   0.5487 0.2753544 0.6249439 
1 1 1   14    1   63 o   11.265   0.6231   1.2613   0.1347   1.2118   0.1669   1.3538   0.2282   10.967   0.7609   11.562   0.9869 -0.5952425 1.246192 
1 1 1   14    1   64 o   21.550   0.2613   4.8379   0.1017   5.1164   0.1223   4.2128   0.1832   22.607   0.2705   20.493   0.4470 2.113205 0.5225230 
1 1 1   14    1   65 o   3.5452   1.1127  -0.0597   0.1518  -0.0194   0.2501  -0.0833   0.1911   3.9186   1.7060   3.1718   1.4290 0.7468011 2.225380 
1 1 1   14    1   66 o   4.0245   1.1308   0.1097   0.1313   0.0329   0.2403   0.1424   0.1568   4.0197   1.7089   4.0293   1.4816 -0.9594917E-02 2.261696 
1 1 1   14    1   67 o   5.9042   1.0067   0.3686   0.1103   0.4298   0.2012   0.3422   0.1319   6.1885   1.6105   5.6198   1.2085 0.5687003 2.013492 
1 1 1   14    1   68 o   5.8075   0.9587   0.3950   0.1106   0.2621   0.1838   0.4705   0.1386   4.8985   1.6163   6.7166   1.0315 -1.818092 1.917385 
1 1 1   14    1   69 o   11.757   0.3956   1.5312   0.0782   1.1601   0.1504   1.6687   0.0915   10.637   0.7069   12.877   0.3555 -2.239814 0.7912906 
1 1 1   14    1   70 o   10.907   0.4428   1.2059   0.0961   1.0992   0.1281   1.3430   0.1452   10.364   0.6180   11.449   0.6343 -1.084683 0.8855369 
1 1 1   14    1   71 o   9.6606   0.3126   1.0520   0.0432   0.7981   0.1028   1.1064   0.0476   8.8228   0.5827   10.498   0.2266 -1.675699 0.6252186 
1 1 1   14    1   72 o   4.7263   0.9624   0.2731   0.0997   0.3599   0.1416   0.1878   0.1404   5.4566   1.3120   3.9959   1.4084 1.460656 1.924833 
1 1 1   14    1   73 o   2.6995   0.8325  -0.0006   0.0904  -0.1056   0.1381   0.0782   0.1195   2.3465   1.1079   3.0525   1.2428 -0.7060242 1.664903 
1 1 1   14    1   74 o   4.0865   0.9153   0.2000   0.0839   0.2649   0.1303   0.1540   0.1097   4.5681   1.3398   3.6049   1.2474 0.9631548 1.830615 
1 1 1   14    1   75 o   7.3816   0.5096   0.5907   0.0730   0.5262   0.1139   0.6355   0.0950   6.9699   0.8169   7.7933   0.6096 -0.8233681 1.019229 
1 1 1   14    1   76 o   4.4739   0.7396   0.2302   0.0645   0.2720   0.0998   0.2001   0.0846   4.8134   1.0651   4.1345   1.0264 0.6788139 1.479134 
1 1 1   14    1   77 o   2.8775   0.7625   0.0830   0.0594   0.0657   0.0924   0.0952   0.0776   2.7859   1.1086   2.9691   1.0473 -0.1831830 1.525045 
1 1 1   14    1   78 o   3.1050   0.7501   0.1063   0.0562   0.1264   0.0818   0.0883   0.0774   3.3117   1.0781   2.8984   1.0434 0.4132633 1.500282 
1 1 1   14    1   79 o   4.2390   0.6308   0.2320   0.0492   0.1240   0.0891   0.2795   0.0591   3.2956   1.1256   5.1824   0.5698 -1.886848 1.261595 
1 1 1   14    1   80 o   2.3275   0.6797   0.0306   0.0510   0.0312   0.0778   0.0301   0.0674   2.3878   0.9914   2.2673   0.9300 0.1204674 1.359324 
1 1 1   14    2    0 o  211.570   1.7354  447.826   10.382  447.826   10.382  447.826   10.382  211.570   2.4542  211.570   2.4542 0.000000 0.000000 
1 1 1   14    2    1 o  590.636   2.9523  3489.08   34.868  3455.24   48.758  3524.50   49.883  587.706   4.1481  593.565   4.2020 -5.858704 5.904560 
1 1 1   14    2    2 o  299.063   1.6702  894.388   9.9893  901.892   14.240  887.116   14.017  300.298   2.3709  297.828   2.3532 2.469879 3.340495 
1 1 1   14    2    3 o  108.127   1.7024  116.720   3.6781  122.307   5.3383  111.671   5.0749  110.586   2.4136  105.668   2.4013 4.917465 3.404713 
1 1 1   14    2    4 o  229.617   1.4854  527.097   6.8196  519.083   9.5162  535.556   9.7777  227.824   2.0885  231.411   2.1126 -3.586472 2.970705 
1 1 1   14    2    5 o  544.147   2.7332  2961.73   29.744  2973.45   42.254  2950.23   41.878  545.213   3.8750  543.081   3.8556 2.131897 5.466373 
1 1 1   14    2    6 o  479.408   2.5503  2298.50   24.450  2321.38   34.921  2276.51   34.243  481.747   3.6244  477.070   3.5889 4.677094 5.100616 
1 1 1   14    2    7 o  271.238   1.6435  735.742   8.9148  733.400   12.524  738.146   12.692  270.800   2.3124  271.675   2.3359 -0.8745117 3.286931 
1 1 1   14    2    8 o  506.727   2.6792  2568.36   27.153  2572.60   38.468  2564.16   38.332  507.144   3.7926  506.311   3.7854 0.8333130 5.358459 
1 1 1   14    2    9 o  837.444   4.2917  7017.52   71.882  7030.30  101.834  7004.82  101.479  838.203   6.0745  836.684   6.0643 1.519226 8.583479 
1 1 1   14    2   10 o  746.026   3.8457  5568.22   57.379  5585.62   81.338  5550.99   80.955  747.185   5.4429  744.866   5.4342 2.318665 7.691315 
1 1 1   14    2   11 o  339.048   1.9601  1150.02   13.282  1139.87   19.099  1159.54   18.484  337.597   2.8287  340.499   2.7143 -2.901794 3.920276 
1 1 1   14    2   12 o  369.563   2.0373  1365.93   15.058  1362.13   21.209  1369.78   21.382  369.046   2.8735  370.081   2.8888 -1.035217 4.074591 
1 1 1   14    2   13 o  234.727   1.7959  548.799   8.3780  570.158   12.673  532.219   11.166  238.766   2.6539  230.688   2.4201 8.078369 3.591721 
1 1 1   14    2   14 o  225.552   1.6301  508.434   7.3510  522.727   10.565  495.023   10.234  228.622   2.3107  222.482   2.3000 6.140594 3.260249 
1 1 1   14    2   15 o  815.618   4.1936  6655.73   68.122  6662.61  101.091  6650.01   92.200  815.982   6.1945  815.254   5.6547 0.7275391 8.387289 
1 1 1   14    2   16 o  409.820   2.1602  1678.92   17.673  1665.69   24.223  1693.97   25.842  408.097   2.9678  411.543   3.1397 -3.446106 4.320348 
1 1 1   14    2   17 o  666.128   3.2879  4438.80   43.800  4466.11   62.361  4412.21   61.532  668.150   4.6667  664.107   4.6327 4.042664 6.575736 
1 1 1   14    2   18 o  346.147   1.9170  1197.92   13.266  1183.16   18.466  1213.67   19.070  343.945   2.6844  348.349   2.7373 -4.404724 3.833901 
1 1 1   14    2   19 o  772.255   3.9576  5968.07   61.126  5970.22   86.461  5965.92   86.430  772.394   5.5970  772.116   5.5969 0.2786255 7.915288 
1 1 1   14    2   20 o  446.457   2.4824  1995.74   22.109  2021.89   30.310  1966.01   32.319  449.591   3.3708  443.324   3.6451 6.266937 4.964828 
1 1 1   14    2   21 o  591.113   3.2260  3497.23   37.965  3508.65   51.344  3483.46   56.391  592.193   4.3350  590.032   4.7787 2.160706 6.451994 
1 1 1   14    2   22 o  651.834   3.5255  4251.69   45.960  4246.57   64.810  4256.87   65.186  651.441   4.9743  652.228   4.9972 -0.7872314 7.050924 
1 1 1   14    2   23 o  540.382   2.8102  2921.41   30.372  2925.63   42.964  2917.19   42.941  540.773   3.9725  539.992   3.9760 0.7815552 5.620442 
1 1 1   14    2   24 o  246.015   1.8174  604.757   8.9087  598.686   12.059  612.053   13.219  244.659   2.4644  247.371   2.6719 -2.712372 3.634820 
1 1 1   14    2   25 o   89.603   2.0241   80.259   3.6184   80.985   5.3172   79.634   4.9383   89.979   2.9547   89.227   2.7672 0.7521057 4.048185 
1 1 1   14    2   26 o  589.749   3.1238  3478.34   36.760  3449.93   50.204  3511.17   53.972  587.169   4.2751  592.330   4.5559 -5.161560 6.247609 
1 1 1   14    2   27 o   22.321   4.6532   4.9840   2.2638   3.5834   3.1618   6.4572   3.2426   19.720   6.7036   24.923   6.4552 -5.202723 9.306362 
1 1 1   14    2   28 o  194.351   1.5071  376.197   5.6429  383.747   9.3756  371.909   7.0661  195.868   2.3933  192.834   1.8322 3.034210 3.014131 
1 1 1   14    2   29 o  284.982   1.6775  813.159   9.5288  822.159   12.992  802.681   14.018  286.694   2.2659  283.270   2.4742 3.423798 3.355011 
1 1 1   14    2   30 o   68.551   1.6780   47.012   2.2997   48.682   3.2637   45.364   3.2409   69.761   2.3392   67.341   2.4063 2.419685 3.355932 
1 1 1   14    2   31 o  267.412   1.5724  715.376   8.4094  715.814   11.841  714.930   11.945  267.495   2.2132  267.329   2.2342 0.1662598 3.144854 
1 1 1   14    2   32 o   92.719   1.8997   86.350   3.4969   88.981   4.7114   83.121   5.2182   94.302   2.4980   91.136   2.8629 3.166435 3.799498 
1 1 1   14    2   33 o  222.256   1.3298  494.531   5.9046  503.652   8.2084  484.750   8.4999  224.383   1.8291  220.128   1.9307 4.255234 2.659532 
1 1 1   14    2   34 o  129.967   1.0582  168.720   2.7487  175.660   3.9800  162.391   3.8006  132.519   1.5017  127.416   1.4914 5.103035 2.116455 
1 1 1   14    2   35 o  172.316   1.1625  296.891   3.9957  295.027   5.4471  299.062   5.8793  171.733   1.5859  172.898   1.7002 -1.165680 2.325056 
1 1 1   14    2   36 o  176.629   1.1759  312.461   4.1423  317.013   5.6726  307.262   6.0631  178.012   1.5933  175.246   1.7299 2.765732 2.351827 
1 1 1   14    2   37 o  125.793   1.2191  158.113   3.0649  164.330   4.4363  152.435   4.2394  128.155   1.7308  123.430   1.7173 4.724770 2.438228 
1 1 1   14    2   38 o  133.530   1.1697  178.035   3.1165  183.710   4.5937  173.196   4.2420  135.495   1.6952  131.565   1.6121 3.930252 2.339359 
1 1 1   14    2   39 o   31.807   2.1195   10.144   1.3440   10.173   1.8307   10.110   1.9794   31.859   2.8731   31.755   3.1167 0.1040344 4.238938 
1 1 1   14    2   40 o  171.913   1.2571  295.836   4.3184  296.239   5.9857  295.398   6.2362  172.038   1.7396  171.787   1.8151 0.2512512 2.514156 
1 1 1   14    2   41 o  107.712   1.0056  116.090   2.1662  116.965   3.0765  115.230   3.0506  108.114   1.4228  107.309   1.4214 0.8045120 2.011187 
1 1 1   14    2   42 o  118.995   0.9993  141.717   2.3776  142.103   3.3251  141.313   3.4010  119.162   1.3952  118.828   1.4311 0.3339081 1.998624 
1 1 1   14    2   43 o   20.274   2.6801   4.2405   1.0497   2.9489   1.4478   5.6717   1.5241   16.785   4.2949   23.762   3.2069 -6.977432 5.360137 
1 1 1   14    2   44 o  106.282   0.9210  113.054   1.9572  113.227   2.7373  112.872   2.7995  106.366   1.2867  106.198   1.3180 0.1686630 1.841992 
1 1 1   14    2   45 o  211.942   1.4439  449.985   6.1172  443.527   8.4885  456.963   8.8232  210.366   2.0175  213.517   2.0662 -3.150925 2.887827 
1 1 1   14    2   46 o   55.792   0.9361   31.171   1.0443   31.657   1.4663   30.670   1.4875   56.235   1.3037   55.350   1.3437 0.8854446 1.872268 
1 1 1   14    2   47 o   48.052   0.9474   23.136   0.9093   23.493   1.2598   22.748   1.3139   48.442   1.3004   47.663   1.3783 0.7781944 1.894896 
1 1 1   14    2   48 o   51.734   0.8637   26.750   0.8925   25.940   1.2247   27.668   1.3034   50.902   1.2030   52.567   1.2398 -1.665955 1.727473 
1 1 1   14    2   49 o   19.316   1.7300   3.7468   0.6624   3.7130   0.8783   3.7913   1.0088   19.222   2.2846   19.410   2.5985 -0.1877995 3.460001 
1 1 1   14    2   50 o   87.450   0.7785   76.415   1.3578   74.538   1.8433   78.642   2.0076   86.282   1.0682   88.619   1.1327 -2.337059 1.556947 
1 1 1   14    2   51 o   48.048   0.8052   23.196   0.7708   24.183   1.0594   22.086   1.1236   49.141   1.0779   46.955   1.1964 2.186573 1.610417 
1 1 1   14    2   52 o   25.278   1.2308   6.5814   0.6065   7.6308   0.8194   5.3098   0.9020   27.579   1.4856   22.978   1.9628 4.601212 2.461651 
1 1 1   14    2   53 o   59.021   0.6742   34.906   0.7941   35.165   1.0903   34.614   1.1590   59.258   0.9200   58.785   0.9858 0.4729576 1.348379 
1 1 1   14    2   54 o   38.024   0.6761   14.484   0.5140   14.511   0.7364   14.459   0.7177   38.057   0.9675   37.990   0.9446 0.6691360E-01 1.352198 
1 1 1   14    2   55 o   49.437   0.6067   24.540   0.5863   24.229   0.9305   24.745   0.7550   49.167   0.9463   49.708   0.7595 -0.5411110 1.213339 
1 1 1   14    2   56 o   23.517   0.7403   5.5591   0.3438   5.6169   0.4532   5.4806   0.5278   23.668   0.9573   23.366   1.1294 0.3016052 1.480547 
1 1 1   14    2   57 f   11.395   1.4115   1.3081   0.3115   1.0826   0.4088   1.6202   0.4809   10.144   2.0868   12.646   1.9013 -2.501949 2.823063 
1 1 1   14    2   58 o   30.714   0.6124   9.6586   0.3351   9.9016   0.3957   9.0421   0.6303   31.437   0.6293   29.991   1.0507 1.446024 1.224787 
1 1 1   14    2   59 o   42.753   0.4158   18.322   0.3552   19.275   0.5035   17.377   0.5012   43.862   0.5740   41.643   0.6018 2.219341 0.8316599 
1 1 1   14    2   60 o   30.403   0.4076   9.3351   0.2381   9.5227   0.2994   9.0125   0.3926   30.832   0.4855   29.974   0.6549 0.8584919 0.8152303 
1 1 1   14    2   61 f   22.390   0.4550   5.0749   0.1985   5.2375   0.2558   4.8290   0.3146   22.854   0.5597   21.926   0.7175 0.9287720 0.9099866 
1 1 1   14    2   62 o   4.4193   1.2400   0.0878   0.1746   0.2257   0.2278  -0.1085   0.2718   5.0105   1.7912   3.8282   1.7152 1.182314 2.479964 
1 1 1   14    2   63 o   12.213   0.6427   1.5965   0.1456   1.8039   0.1829   1.2383   0.2404   13.388   0.6832   11.038   1.0889 2.349818 1.285420 
1 1 1   14    2   64 o   22.187   0.4114   4.8892   0.1760   5.1796   0.2942   4.7274   0.2197   22.679   0.6487   21.696   0.5062 0.9828930 0.8228668 
1 1 1   14    2   65 o   15.264   0.4930   2.2800   0.1442   2.6050   0.2481   2.1143   0.1772   16.043   0.7734   14.486   0.6115 1.556947 0.9859536 
1 1 1   14    2   66 o   14.228   0.5372   2.0484   0.1459   2.0826   0.2469   2.0300   0.1809   14.286   0.8641   14.169   0.6385 0.1170359 1.074378 
1 1 1   14    2   67 o   10.926   0.5502   1.1960   0.1125   1.2827   0.2006   1.1563   0.1359   11.172   0.8980   10.679   0.6361 0.4929476 1.100428 
1 1 1   14    2   68 o   8.4201   0.7088   0.7965   0.1068   0.5918   0.1838   0.9008   0.1312   7.4488   1.2336   9.3914   0.6985 -1.942594 1.417616 
1 1 1   14    2   69 o   10.671   0.4767   1.1141   0.0865   1.2691   0.1826   1.0693   0.0982   11.064   0.8250   10.278   0.4777 0.7864771 0.9533775 
1 1 1   14    2   70 o   7.8407   0.5719   0.6214   0.0830   0.6927   0.1520   0.5910   0.0992   8.0969   0.9387   7.5845   0.6537 0.5124187 1.143865 
1 1 1   14    2   71 o   13.962   0.2480   2.1229   0.0582   1.6787   0.1137   2.2805   0.0677   12.855   0.4421   15.070   0.2246 -2.215907 0.4959033 
1 1 1   14    2   72 o   3.8144   0.9117   0.1594   0.0777   0.2168   0.1408   0.1343   0.0931   4.1910   1.4146   3.4377   1.1504 0.7533178 1.823330 
1 1 1   14    2   73 o   4.5727   0.7490   0.2739   0.0623   0.1701   0.1282   0.3061   0.0713   3.7583   1.3438   5.3871   0.6622 -1.628751 1.498073 
1 1 1   14    2   74 o   3.2749   0.8501   0.1083   0.0805   0.0068   0.1234   0.1835   0.1062   2.6686   1.1786   3.8811   1.2255 -1.212537 1.700298 
1 1 1   14    2   75 o   6.6645   0.5024   0.4648   0.0658   0.5111   0.1051   0.4350   0.0843   6.9039   0.7610   6.4250   0.6560 0.4789457 1.004733 
1 1 1   14    2   76 o   2.2496   0.7072  -0.0099   0.0638  -0.0332   0.0991   0.0067   0.0834   2.2270   1.0131   2.2722   0.9871 -0.4518867E-01 1.414485 
1 1 1   14    2   77 o   3.1573   0.7466   0.1103   0.0548   0.1294   0.0854   0.0970   0.0714   3.3470   1.1018   2.9676   1.0077 0.3794003 1.493106 
1 1 1   14    2   78 o   2.5588   0.7218   0.0490   0.0559   0.0312   0.0761   0.0698   0.0824   2.3694   0.9818   2.7481   1.0584 -0.3787310 1.443657 
1 1 1   14    2   79 o   3.3143   0.6693   0.1182   0.0517   0.2009   0.0753   0.0445   0.0711   4.1971   0.9217   2.4314   0.9707 1.765631 1.338546 
1 1 1   14    3    0 o   80.565   2.4704   65.280   5.6065   65.280   5.6065   65.280   5.6065   80.565   3.4937   80.565   3.4937 0.000000 0.000000 
1 1 1   14    3    1 o  587.211   3.0018  3450.06   35.244  3489.92   49.452  3408.92   50.244  590.661   4.1861  583.761   4.3035 6.899902 6.003640 
1 1 1   14    3    2 o  686.598   3.3991  4716.14   46.676  4717.98   66.033  4714.31   65.985  686.731   4.8078  686.464   4.8062 0.2670288 6.798116 
1 1 1   14    3    3 o  559.571   2.8079  3131.26   31.417  3169.07   45.002  3095.30   43.880  562.865   3.9976  556.276   3.9441 6.588318 5.615727 
1 1 1   14    3    4 o  307.931   1.7147  948.306   10.560  946.792   14.886  949.839   14.982  307.684   2.4191  308.178   2.4308 -0.4945679 3.429407 
1 1 1   14    3    5 o  609.326   3.0350  3713.94   36.986  3706.71   52.170  3721.25   52.443  608.730   4.2851  609.922   4.2992 -1.192139 6.070004 
1 1 1   14    3    6 o  280.561   1.7503  786.666   9.8149  772.905   13.588  801.680   14.193  277.997   2.4438  283.124   2.5064 -5.126892 3.500664 
1 1 1   14    3    7 o  489.966   2.4881  2401.01   24.380  2415.65   34.680  2386.71   34.281  491.441   3.5284  488.490   3.5089 2.951263 4.976136 
1 1 1   14    3    8 o  473.734   2.7707  2244.74   26.251  2254.65   37.276  2234.98   36.975  474.772   3.9257  472.696   3.9111 2.075623 5.541451 
1 1 1   14    3    9 o  514.033   2.7129  2642.62   27.887  2624.03   39.079  2661.90   39.808  512.193   3.8148  515.874   3.8583 -3.680786 5.425836 
1 1 1   14    3   10 o  467.771   2.6317  2188.30   24.495  2191.40   36.543  2185.78   33.009  468.066   3.9037  467.477   3.5305 0.5892944 5.263368 
1 1 1   14    3   11 o  436.597   2.5324  1907.01   22.093  1895.42   31.865  1917.75   30.660  435.317   3.6599  437.878   3.5009 -2.560791 5.064753 
1 1 1   14    3   12 o  192.730   2.0950  371.270   7.8791  370.453   10.086  372.548   12.621  192.461   2.6203  192.998   3.2696 -0.5374756 4.190024 
1 1 1   14    3   13 o  578.580   3.0171  3348.40   34.911  3367.37   49.637  3329.82   49.111  580.201   4.2775  576.958   4.2560 3.243347 6.034147 
1 1 1   14    3   14 o  138.391   1.7232  191.358   4.7360  190.017   6.3227  193.071   7.1485  137.840   2.2935  138.942   2.5725 -1.101761 3.446399 
1 1 1   14    3   15 o  657.696   3.5861  4325.62   46.900  4347.17   70.281  4308.31   62.972  659.156   5.3311  656.236   4.7980 2.919617 7.172264 
1 1 1   14    3   16 o  643.035   3.1786  4136.14   40.875  4168.55   58.304  4104.81   57.321  645.511   4.5161  640.559   4.4743 4.952087 6.357266 
1 1 1   14    3   17 o  749.237   3.8675  5616.71   57.703  5622.58   85.705  5611.85   78.041  749.572   5.7169  748.902   5.2104 0.6705322 7.735044 
1 1 1   14    3   18 o  304.732   2.2862  931.839   13.711  946.244   17.940  911.602   21.262  307.580   2.9162  301.883   3.5216 5.696564 4.572347 
1 1 1   14    3   19 o  303.252   1.6982  920.111   10.293  932.016   14.371  907.569   14.750  305.268   2.3539  301.236   2.4483 4.031952 3.396317 
1 1 1   14    3   20 o  310.737   1.8388  965.713   11.427  963.319   16.052  968.172   16.271  310.346   2.5861  311.127   2.6148 -0.7801514 3.677680 
1 1 1   14    3   21 o  429.944   2.2410  1849.60   19.263  1877.56   27.022  1820.70   27.468  433.251   3.1185  426.637   3.2192 6.614563 4.481985 
1 1 1   14    3   22 o  321.531   1.8255  1033.91   11.738  1057.49   16.686  1010.80   16.514  325.162   2.5658  317.901   2.5974 7.260681 3.650976 
1 1 1   14    3   23 o  452.707   2.2870  2050.06   20.707  2049.38   29.202  2050.75   29.367  452.631   3.2258  452.782   3.2429 -0.1504211 4.574071 
1 1 1   14    3   24 o   90.027   1.4558   81.060   2.6212   81.543   3.7091   80.579   3.7048   90.295   2.0539   89.760   2.0637 0.5357742 2.911596 
1 1 1   14    3   25 o  273.822   1.5474  749.782   8.4665  752.898   12.248  746.930   11.716  274.366   2.2321  273.278   2.1437 1.087738 3.094752 
1 1 1   14    3   26 o  291.330   1.8648  845.211   10.589  865.563   17.098  832.548   13.487  294.154   2.9063  288.507   2.3374 5.646912 3.729608 
1 1 1   14    3   27 o  157.173   1.5487  247.191   4.8643  249.778   6.7625  244.416   7.0022  158.027   2.1397  156.320   2.2397 1.706924 3.097488 
1 1 1   14    3   28 f   54.341   1.9405   29.525   2.1079   30.037   3.0395   29.050   2.9258   54.795   2.7735   53.887   2.7147 0.9077759 3.880948 
1 1 1   14    3   29 o  199.485   1.4646  396.371   5.7252  389.887   7.3623  406.290   9.1063  197.435   1.8645  201.535   2.2592 -4.100296 2.929243 
1 1 1   14    3   30 o  231.021   1.9570  537.390   8.8434  551.011   11.454  517.283   13.916  234.683   2.4403  227.358   3.0603 7.325562 3.914100 
1 1 1   14    3   31 o  230.723   1.4492  532.555   6.6851  550.153   9.4888  515.211   9.4199  234.509   2.0231  226.938   2.0754 7.571701 2.898350 
1 1 1   14    3   32 o  115.702   1.2240  133.842   2.8243  134.794   4.1615  133.028   3.8455  116.082   1.7925  115.322   1.6673 0.7602463 2.448034 
1 1 1   14    3   33 o   78.671   1.3880   61.805   2.1680   60.994   2.8880   62.851   3.2817   78.083   1.8493   79.260   2.0702 -1.176300 2.775910 
1 1 1   14    3   34 o  216.408   1.3085  468.562   5.6629  470.421   7.9674  466.665   8.0502  216.842   1.8371  215.973   1.8637 0.8687592 2.616963 
1 1 1   14    3   35 o   61.745   1.1275   38.147   1.3918   39.381   1.9706   36.919   1.9661   62.742   1.5704   60.749   1.6183 1.993114 2.254949 
1 1 1   14    3   36 o  122.292   0.9521  149.655   2.3277  152.847   3.2735  146.390   3.3107  123.612   1.3241  120.971   1.3684 2.640472 1.904119 
1 1 1   14    3   37 o   51.822   0.9362   26.748   0.9450   26.363   1.2022   27.372   1.5286   51.337   1.1709   52.306   1.4612 -0.9692459 1.872437 
1 1 1   14    3   38 o  284.931   1.7987  813.090   10.249  821.582   14.609  804.859   14.383  286.394   2.5505  283.467   2.5370 2.927307 3.597422 
1 1 1   14    3   39 o   76.072   1.4262   58.209   2.1468   59.969   2.8609   55.941   3.2477   77.402   1.8481   74.743   2.1726 2.658646 2.852304 
1 1 1   14    3   40 o  110.735   1.0569  122.701   2.3406  120.941   3.2962  124.491   3.3242  109.934   1.4992  111.536   1.4902 -1.602379 2.113806 
1 1 1   14    3   41 o   99.650   1.1915   99.291   2.3456   98.691   3.0811  100.119   3.6176   99.300   1.5514  100.001   1.8088 -0.7006302 2.382972 
1 1 1   14    3   42 o   72.948   1.0295   53.216   1.5013   55.471   2.1565   51.096   2.0913   74.446   1.4483   71.450   1.4635 2.996567 2.059024 
1 1 1   14    3   43 f   56.699   1.1002   32.180   1.2475   31.847   1.7539   32.521   1.7748   56.402   1.5548   56.996   1.5570 -0.5934067 2.200350 
1 1 1   14    3   44 o   13.403   2.8746   1.5726   0.9504   3.0473   1.3655   0.1871   1.3235   17.045   4.0583   9.7599   4.0723 7.285279 5.749200 
1 1 1   14    3   45 o   67.684   0.9595   45.694   1.2957   43.566   1.7596   48.216   1.9150   65.970   1.3336   69.399   1.3797 -3.428703 1.918903 
1 1 1   14    3   46 o   56.799   0.9777   32.291   1.1091   34.712   1.5864   29.977   1.5511   58.882   1.3471   54.715   1.4175 4.166470 1.955474 
1 1 1   14    3   47 o   62.664   0.9067   39.258   1.1353   38.030   1.5649   40.623   1.6495   61.631   1.2696   63.696   1.2948 -2.064606 1.813379 
1 1 1   14    3   48 o   21.246   2.0837   4.7259   0.8276   3.2527   1.1702   6.1997   1.1705   17.652   3.4373   24.839   2.3561 -7.187323 4.167308 
1 1 1   14    3   49 o   53.435   0.8885   28.564   0.9477   31.201   1.3647   26.109   1.3169   55.816   1.2225   51.054   1.2898 4.761623 1.777077 
1 1 1   14    3   50 o   53.001   0.7772   28.116   0.8230   27.824   1.1369   28.439   1.1930   52.713   1.0784   53.289   1.1194 -0.5762787 1.554322 
1 1 1   14    3   51 o   27.521   1.1777   7.6160   0.6470   7.9589   0.9021   7.2528   0.9284   28.164   1.6016   26.878   1.7271 1.285713 2.355415 
1 1 1   14    3   52 o   36.627   0.8711   13.480   0.6364   14.032   0.8804   12.877   0.9210   37.418   1.1765   35.837   1.2850 1.581123 1.742214 
1 1 1   14    3   53 o   35.116   0.8418   12.353   0.5894   12.247   0.8007   12.479   0.8707   34.954   1.1454   35.277   1.2340 -0.3234367 1.683676 
1 1 1   14    3   54 o   38.783   0.7375   15.068   0.5709   14.929   0.7810   15.228   0.8366   38.593   1.0118   38.973   1.0734 -0.3794975 1.475068 
1 1 1   14    3   55 o   38.319   0.7111   14.695   0.5443   14.170   0.7467   15.291   0.7950   37.591   0.9931   39.048   1.0180 -1.456928 1.422222 
1 1 1   14    3   56 o   37.110   0.6619   13.815   0.4911   14.269   0.6937   13.359   0.6953   37.723   0.9195   36.497   0.9525 1.225647 1.323851 
1 1 1   14    3   57 o   54.622   0.6045   29.813   0.6535   30.694   1.0057   29.169   0.8597   55.307   0.9092   53.937   0.7969 1.369629 1.209026 
1 1 1   14    3   58 o   14.249   1.2791   2.2899   0.3009   2.5388   0.3572   1.6819   0.5583   15.882   1.1245   12.615   2.2978 3.267056 2.558207 
1 1 1   14    3   59 f   18.728   0.7372   3.5886   0.2626   3.7276   0.3280   3.3407   0.4380   19.263   0.8515   18.193   1.2038 1.069174 1.474492 
1 1 1   14    3   60 o   33.024   0.4381   11.033   0.2779   11.289   0.3498   10.594   0.4577   33.563   0.5210   32.485   0.7046 1.078072 0.8762972 
1 1 1   14    3   61 o   6.1644   1.3920   0.3927   0.2089   0.5534   0.2615   0.1096   0.3472   7.1890   1.8168   5.1398   2.1094 2.049218 2.783928 
1 1 1   14    3   62 o   7.5400   1.2453   0.6329   0.1828   0.7148   0.2259   0.4778   0.3110   8.3607   1.3511   6.7194   2.0923 1.641304 2.490595 
1 1 1   14    3   63 o   20.833   0.4157   4.3975   0.1494   4.4325   0.1726   4.2926   0.2985   21.028   0.4104   20.639   0.7231 0.3881969 0.8314227 
1 1 1   14    3   64 f   15.977   0.4683   2.5547   0.1331   2.5331   0.1558   2.6135   0.2565   15.881   0.4904   16.073   0.7980 -0.1923380 0.9366592 
1 1 1   14    3   65 f   14.388   0.4827   2.1507   0.1249   2.2341   0.1490   1.9532   0.2291   14.906   0.4997   13.870   0.8260 1.035157 0.9653462 
1 1 1   14    3   66 o   3.4298   1.0817  -0.0666   0.1478   0.0043   0.2359  -0.1125   0.1896   3.8401   1.6641   3.0195   1.3825 0.8206093 2.163464 
1 1 1   14    3   67 o   9.3372   0.7101   0.8953   0.1292   0.9469   0.2099   0.8638   0.1640   9.5168   1.1025   9.1577   0.8952 0.3590508 1.420177 
1 1 1   14    3   68 o   4.0837   1.0666   0.1594   0.1182   0.0744   0.1905   0.2127   0.1507   3.7411   1.5518   4.4262   1.4636 -0.6850824 2.133164 
1 1 1   14    3   69 o   14.384   0.3470   2.1087   0.0875   2.0744   0.1707   2.1209   0.1018   14.256   0.5988   14.512   0.3509 -0.2556953 0.6940364 
1 1 1   14    3   70 o   11.195   0.3878   1.2920   0.0799   1.2452   0.1431   1.3132   0.0963   11.000   0.6503   11.390   0.4228 -0.3891745 0.7756305 
1 1 1   14    3   71 f   4.3928   0.8836   0.2219   0.0783   0.2465   0.1345   0.2092   0.0963   4.5245   1.3694   4.2611   1.1169 0.2634654 1.767169 
1 1 1   14    3   72 o   6.5681   0.5747   0.4378   0.0708   0.5497   0.1291   0.3895   0.0847   7.0697   0.9129   6.0665   0.6983 1.003211 1.149385 
1 1 1   14    3   73 o   3.8601   0.9113   0.1754   0.0823   0.2322   0.1281   0.1354   0.1075   4.2816   1.3447   3.4385   1.2304 0.8431320 1.822630 
1 1 1   14    3   74 o   7.4360   0.4226   0.5849   0.0543   0.5616   0.1069   0.5930   0.0631   7.2522   0.7368   7.6197   0.4142 -0.3674850 0.8452589 
1 1 1   14    3   75 o   5.4436   0.5808   0.3508   0.0501   0.2739   0.0995   0.3769   0.0580   4.8339   1.0584   6.0532   0.4787 -1.219307 1.161651 
1 1 1   14    3   76 o   7.1843   0.3356   0.5988   0.0315   0.4411   0.0824   0.6258   0.0341   6.4805   0.6354   7.8880   0.2162 -1.407516 0.6712118 
1 1 1   14    3   77 o   2.3883   0.7053   0.0197   0.0574   0.0653   0.0854  -0.0179   0.0775   2.7311   1.0725   2.0455   0.9163 0.6855667 1.410596 
1 1 1   14    3   78 o   2.2306   0.6771  -0.0089   0.0569  -0.0641   0.0767   0.0586   0.0848   1.7897   0.8398   2.6716   1.0623 -0.8818934 1.354186 
1 1 1   14    3   79 o   2.2970   0.6800   0.0212   0.0530   0.0470   0.0763  -0.0029   0.0737   2.5018   1.0030   2.0923   0.9184 0.4094870 1.359916 
1 1 1   14    4    0 o  515.650   2.7263  2659.72   39.757  2659.72   39.757  2659.72   39.757  515.650   3.8555  515.650   3.8555 0.000000 0.000000 
1 1 1   14    4    1 o  460.477   2.7105  2120.02   24.952  2091.47   34.712  2150.55   35.893  457.271   3.7955  463.683   3.8705 -6.411987 5.420931 
1 1 1   14    4    2 o  484.186   2.4649  2343.71   23.859  2308.86   33.167  2381.08   34.347  480.458   3.4516  487.913   3.5198 -7.454895 4.929744 
1 1 1   14    4    3 f  611.928   3.2611  3746.69   39.884  3769.31   55.491  3722.50   57.365  613.844   4.5199  610.012   4.7020 3.832336 6.522134 
1 1 1   14    4    4 o  268.873   1.9020  722.490   10.196  716.574   13.853  729.484   15.061  267.674   2.5876  270.073   2.7884 -2.398193 3.804056 
1 1 1   14    4    5 o  268.994   1.5719  723.284   8.4528  712.607   11.748  734.745   12.171  266.936   2.2005  271.051   2.2452 -4.114197 3.143776 
1 1 1   14    4    6 o  313.434   1.7394  982.128   10.900  968.886   15.181  996.217   15.660  311.254   2.4387  315.613   2.4808 -4.358887 3.478753 
1 1 1   14    4    7 f  364.503   2.0697  1328.99   15.071  1325.06   21.821  1332.56   20.841  363.988   2.9975  365.019   2.8548 -1.030640 4.139438 
1 1 1   14    4    8 o  381.878   2.0129  1458.31   15.372  1447.32   21.539  1469.72   21.945  380.413   2.8310  383.344   2.8623 -2.931580 4.025832 
1 1 1   14    4    9 o  1069.40   5.2168 11445.71  111.571 11499.41  158.629 11393.14  156.956  1071.88   7.3996  1066.92   7.3556 4.958618 10.43352 
1 1 1   14    4   10 o  361.196   2.5362  1306.45   18.206  1319.06   24.475  1290.83   27.241  363.154   3.3698  359.238   3.7914 3.915344 5.072498 
1 1 1   14    4   11 o  153.792   1.9021  236.402   5.8343  238.488   8.5937  234.618   7.9462  154.421   2.7826  153.164   2.5940 1.256592 3.804171 
1 1 1   14    4   12 o  660.168   3.4146  4360.02   45.084  4362.52   63.762  4357.52   63.754  660.357   4.8278  659.979   4.8300 0.3782349 6.829122 
1 1 1   14    4   13 o  774.594   3.9775  6003.36   61.617  6023.92   87.458  5983.09   86.825  775.910   5.6358  773.278   5.6141 2.631958 7.954903 
1 1 1   14    4   14 o  104.608   1.6038  109.536   3.3514  107.078   4.8260  111.825   4.6576  103.473   2.3320  105.742   2.2023 -2.268867 3.207597 
1 1 1   14    4   15 o  451.390   2.7515  2037.70   24.799  2046.43   36.158  2029.95   34.077  452.298   3.9971  450.482   3.7823 1.816467 5.502994 
1 1 1   14    4   16 o  370.149   2.1542  1369.98   15.864  1374.41   23.700  1366.39   21.353  370.687   3.1968  369.611   2.8885 1.075409 4.308495 
1 1 1   14    4   17 o  308.071   1.7744  949.219   10.932  948.684   15.367  949.766   15.554  307.984   2.4948  308.159   2.5238 -0.1750793 3.548711 
1 1 1   14    4   18 o  326.278   1.8413  1064.94   11.979  1062.46   17.631  1067.07   16.327  325.922   2.7048  326.634   2.4992 -0.7117920 3.682679 
1 1 1   14    4   19 o  666.866   3.4565  4447.88   45.859  4430.11   61.714  4469.80   68.529  665.401   4.6374  668.332   5.1269 -2.930969 6.913026 
1 1 1   14    4   20 o  193.383   1.4375  373.928   5.5581  370.804   7.7496  377.238   7.9758  192.552   2.0123  194.215   2.0533 -1.663040 2.875028 
1 1 1   14    4   21 o  137.936   1.4837  190.786   4.0633  194.695   5.4587  185.929   6.0849  139.525   1.9562  136.346   2.2314 3.179199 2.967460 
1 1 1   14    4   22 o  386.212   1.9942  1491.40   15.400  1516.01   22.079  1468.09   21.491  389.312   2.8356  383.112   2.8048 6.200684 3.988457 
1 1 1   14    4   23 o  509.547   2.5487  2597.05   25.970  2623.67   37.078  2571.41   36.386  512.109   3.6201  506.985   3.5885 5.124237 5.097317 
1 1 1   14    4   24 o  317.170   1.7721  1006.79   11.201  1013.40   15.236  999.027   16.523  318.306   2.3933  316.035   2.6141 2.270966 3.544239 
1 1 1   14    4   25 o  209.586   1.3093  439.072   5.4865  449.926   7.8784  428.852   7.6449  212.100   1.8572  207.073   1.8459 5.026550 2.618565 
1 1 1   14    4   26 o   53.151   2.0991   28.287   2.2291   26.969   3.1654   29.585   3.1397   51.920   3.0484   54.381   2.8867 -2.461281 4.198286 
1 1 1   14    4   27 o  464.899   2.4321  2162.50   22.611  2152.04   31.739  2173.27   32.222  463.759   3.4219  466.039   3.4570 -2.279724 4.864155 
1 1 1   14    4   28 o  291.070   1.7510  848.094   10.178  858.613   14.060  836.515   14.752  292.970   2.3996  289.169   2.5507 3.801178 3.502000 
1 1 1   14    4   29 o  134.786   1.7116  182.453   4.3666  183.946   5.3802  179.571   7.4745  135.607   1.9838  133.965   2.7897 1.641708 3.423123 
1 1 1   14    4   30 o  256.670   1.5065  660.359   7.6851  671.254   10.353  646.989   11.469  259.039   1.9984  254.301   2.2550 4.737610 3.013086 
1 1 1   14    4   31 o   90.559   1.2764   82.932   2.2322   85.677   2.8374   78.476   3.6158   92.551   1.5329   88.568   2.0412 3.983040 2.552720 
1 1 1   14    4   32 o  137.353   1.0453  188.668   2.8707  195.348   4.0893  182.177   4.0310  139.750   1.4631  134.956   1.4934 4.794037 2.090690 
1 1 1   14    4   33 o  231.191   1.3175  534.664   6.0906  531.626   8.5106  537.853   8.7202  230.518   1.8460  231.863   1.8805 -1.344177 2.635094 
1 1 1   14    4   34 o  288.551   1.5547  832.902   8.9689  821.333   12.489  845.221   12.888  286.485   2.1798  290.617   2.2173 -4.132446 3.109329 
1 1 1   14    4   35 o  177.977   1.0805  316.805   3.8451  320.467   5.5082  313.325   5.3699  178.979   1.5388  176.975   1.5171 2.004608 2.160912 
1 1 1   14    4   36 o  217.241   1.3429  472.522   5.8163  475.368   7.9304  469.210   8.5560  217.956   1.8193  216.527   1.9757 1.429382 2.685760 
1 1 1   14    4   37 o  212.402   1.2424  451.418   5.2762  454.448   7.5581  448.539   7.3689  213.096   1.7734  211.709   1.7403 1.386841 2.484710 
1 1 1   14    4   38 o  188.205   1.3035  354.681   4.8878  356.090   6.6346  353.009   7.2281  188.622   1.7587  187.788   1.9245 0.8336487 2.607093 
1 1 1   14    4   39 o  140.797   1.0856  198.370   3.0568  199.239   4.3550  197.527   4.2917  141.100   1.5432  140.494   1.5274 0.6064301 2.171271 
1 1 1   14    4   40 o  109.174   0.9802  119.263   2.1402  118.196   3.0167  120.345   3.0368  108.682   1.3879  109.665   1.3846 -0.9837646 1.960420 
1 1 1   14    4   41 o   54.589   1.1930   29.828   1.3023   29.175   1.8292   30.500   1.8545   53.983   1.6942   55.195   1.6800 -1.212006 2.385925 
1 1 1   14    4   42 o   54.384   1.2993   29.405   1.4017   28.048   1.8496   31.236   2.1482   52.925   1.7474   55.843   1.9235 -2.918495 2.598688 
1 1 1   14    4   43 o   86.856   0.8806   75.431   1.5290   73.210   2.1242   77.817   2.2024   85.531   1.2418   88.181   1.2488 -2.649673 1.761133 
1 1 1   14    4   44 o   71.108   0.8758   50.599   1.2454   51.213   1.7759   50.005   1.7469   71.533   1.2413   70.684   1.2357 0.8482895 1.751518 
1 1 1   14    4   45 o   93.473   0.8024   87.453   1.4975   87.265   2.1817   87.620   2.0593   93.376   1.1682   93.570   1.1004 -0.1943893 1.604886 
1 1 1   14    4   46 o   41.154   0.9920   16.960   0.8165   16.943   1.1538   16.977   1.1557   41.134   1.4025   41.174   1.4034 -0.4009628E-01 1.984041 
1 1 1   14    4   47 o   30.010   1.2237   9.0297   0.7343   9.2434   1.0372   8.8149   1.0397   30.367   1.7078   29.653   1.7532 0.7141838 2.447495 
1 1 1   14    4   48 o   29.823   1.1624   8.9134   0.6932   8.6801   0.9695   9.1574   0.9914   29.424   1.6475   30.223   1.6402 -0.7985859 2.324773 
1 1 1   14    4   49 o   39.594   0.8667   15.723   0.6854   16.414   0.9608   15.007   0.9782   40.483   1.1866   38.705   1.2636 1.778278 1.733440 
1 1 1   14    4   50 o   64.258   0.6688   41.321   0.8590   40.916   1.1917   41.758   1.2392   63.932   0.9320   64.584   0.9593 -0.6524277 1.337538 
1 1 1   14    4   51 o   36.243   0.8202   13.186   0.5932   13.610   0.8201   12.720   0.8589   36.858   1.1125   35.627   1.2054 1.230637 1.640358 
1 1 1   14    4   52 o   15.805   1.5787   2.5083   0.4977   2.3711   0.6748   2.6719   0.7371   15.335   2.2003   16.275   2.2644 -0.9398136 3.157375 
1 1 1   14    4   53 o   78.329   0.5990   61.472   0.9377   62.351   1.3070   60.540   1.3460   78.908   0.8282   77.749   0.8656 1.159615 1.197990 
1 1 1   14    4   54 o   12.799   1.6795   1.6591   0.4171   1.2806   0.5542   2.1539   0.6336   11.009   2.5625   14.589   2.1717 -3.579376 3.358929 
1 1 1   14    4   55 o   59.094   0.5570   34.974   0.6572   35.178   0.9590   34.794   0.9025   59.253   0.8093   58.935   0.7657 0.3177567 1.114087 
1 1 1   14    4   56 o   6.9225   1.8337   0.2730   0.3683  -0.0967   0.5097   0.6768   0.5327   5.5451   2.4245   8.3000   2.7516 -2.754928 3.667343 
1 1 1   14    4   57 o   10.661   1.5513   1.1957   0.3172   1.1522   0.4185   1.2545   0.4861   10.456   2.0750   10.866   2.3066 -0.4106197 3.102596 
1 1 1   14    4   58 o   30.849   0.6375   9.6993   0.3576   9.9037   0.4274   9.2221   0.6530   31.430   0.6799   30.269   1.0786 1.160109 1.275036 
1 1 1   14    4   59 o   12.789   1.0553   1.6661   0.2592   1.6784   0.3250   1.6447   0.4296   12.883   1.2615   12.696   1.6920 0.1869478 2.110499 
1 1 1   14    4   60 o   29.438   0.4451   8.7142   0.2593   8.8326   0.3440   8.5584   0.3945   29.677   0.5796   29.198   0.6756 0.4793301 0.8901642 
1 1 1   14    4   61 o   20.385   0.5254   4.2363   0.2108   4.5985   0.2825   3.7810   0.3168   21.395   0.6602   19.376   0.8175 2.018469 1.050779 
1 1 1   14    4   62 o   11.538   0.9629   1.3709   0.2201   1.5887   0.3125   1.1565   0.3101   12.473   1.2529   10.602   1.4626 1.870847 1.925813 
1 1 1   14    4   63 o   36.219   0.3696   13.171   0.2676   13.324   0.3855   13.029   0.3717   36.420   0.5292   36.018   0.5160 0.4023323 0.7391654 
1 1 1   14    4   64 o   15.620   0.5959   2.4726   0.1860   2.5076   0.2688   2.4405   0.2577   15.723   0.8549   15.517   0.8303 0.2052546 1.191798 
1 1 1   14    4   65 o   10.159   0.8491   1.0701   0.1725   1.0810   0.2442   1.0592   0.2437   10.212   1.1956   10.106   1.2059 0.1062880 1.698125 
1 1 1   14    4   66 o   3.9716   1.1700   0.0487   0.1589  -0.0596   0.2259   0.1550   0.2237   3.5103   1.5685   4.4329   1.7366 -0.9226339 2.340052 
1 1 1   14    4   67 o   3.5092   1.0883  -0.0238   0.1494   0.0521   0.2095  -0.1022   0.2130   3.7929   1.6032   3.2255   1.4721 0.5673754 2.176550 
1 1 1   14    4   68 o   5.0841   1.0777   0.2920   0.1176   0.3407   0.1789   0.2549   0.1562   5.4176   1.5638   4.7507   1.4834 0.6669116 2.155474 
1 1 1   14    4   69 o   5.9460   0.9207   0.3896   0.1039   0.4648   0.1709   0.3454   0.1309   6.3536   1.3836   5.5384   1.2152 0.8152285 1.841492 
1 1 1   14    4   70 o   3.9183   0.9060   0.1707   0.0958  -0.0199   0.1643   0.2688   0.1179   3.0056   1.3404   4.8310   1.2193 -1.825436 1.812039 
1 1 1   14    4   71 o   3.1690   0.8739   0.0909   0.0820   0.0237   0.1378   0.1278   0.1021   2.9239   1.2695   3.4140   1.2012 -0.4900737 1.747731 
1 1 1   14    4   72 o   3.1645   0.8514   0.1011   0.0787   0.0188   0.1312   0.1474   0.0983   2.7933   1.2257   3.5358   1.1821 -0.7425215 1.702808 
1 1 1   14    4   73 o   2.9211   0.7551   0.0683   0.0709  -0.1047   0.1206   0.1595   0.0876   2.1733   1.0305   3.6688   1.1041 -1.495441 1.510254 
1 1 1   14    4   74 o   2.9324   0.7785   0.0851   0.0606   0.0968   0.0975   0.0777   0.0773   3.0727   1.1605   2.7921   1.0380 0.2805209 1.556969 
1 1 1   14    4   75 o   9.6391   0.2953   0.9502   0.0567   0.8426   0.0794   1.0622   0.0810   9.0719   0.4375   10.206   0.3967 -1.134475 0.5906309 
1 1 1   14    4   76 o   3.9491   0.6275   0.1676   0.0506   0.2592   0.0777   0.1003   0.0666   4.9029   0.7928   2.9953   0.9728 1.907540 1.254970 
1 1 1   14    4   77 o   3.5664   0.7204   0.1483   0.0542   0.1327   0.0768   0.1639   0.0765   3.3816   1.0368   3.7511   1.0004 -0.3695025 1.440769 
1 1 1   14    4   78 o   2.5794   0.6810   0.0519   0.0526   0.1087   0.0708  -0.0179   0.0785   3.1010   1.0026   2.0578   0.9218 1.043191 1.361994 
1 1 1   14    4   79 o   1.8790   0.6106  -0.0428   0.0532  -0.0658   0.0764  -0.0211   0.0741   1.7777   0.8349   1.9803   0.8912 -0.2026135 1.221195 
1 1 1   14    5    0 o  502.273   2.7766  2523.56   39.440  2523.56   39.440  2523.56   39.440  502.273   3.9267  502.273   3.9267 0.000000 0.000000 
1 1 1   14    5    1 o  1101.48   5.3759 12143.86  118.429 12148.77  167.576 12138.97  167.392  1101.70   7.6053  1101.26   7.6000 0.4439697 10.75181 
1 1 1   14    5    2 o   91.828   1.7095   84.404   3.1308   85.346   4.2845   83.324   4.5862   92.379   2.3190   91.278   2.5122 1.101456 3.418929 
1 1 1   14    5    3 o  382.831   2.0214  1465.79   15.477  1467.10   21.912  1464.48   21.865  383.003   2.8605  382.660   2.8570 0.3423157 4.042891 
1 1 1   14    5    4 o  205.557   1.4862  422.947   6.0817  418.500   9.0229  426.649   8.2329  204.565   2.2054  206.548   1.9930 -1.983368 2.972473 
1 1 1   14    5    5 o  183.267   1.3702  335.881   5.0222  338.853   7.1208  332.939   7.0844  184.074   1.9342  182.460   1.9413 1.613510 2.740441 
1 1 1   14    5    6 o  411.830   2.1934  1696.58   18.052  1703.27   25.067  1689.37   26.020  412.675   3.0371  410.985   3.1655 1.690125 4.386881 
1 1 1   14    5    7 o  591.131   2.9580  3495.32   34.970  3486.31   49.272  3504.47   49.641  590.364   4.1731  591.898   4.1934 -1.534851 5.915979 
1 1 1   14    5    8 o  693.617   3.4296  4812.81   47.574  4794.42   66.931  4831.57   67.634  692.280   4.8341  694.955   4.8661 -2.675110 6.859125 
1 1 1   14    5    9 o  444.474   2.3993  1975.63   21.231  1979.46   31.586  1972.48   28.675  444.862   3.5500  444.085   3.2285 0.7770386 4.798579 
1 1 1   14    5   10 o  524.446   2.6483  2750.85   27.775  2773.03   39.579  2729.33   38.988  526.528   3.7585  522.363   3.7319 4.164551 5.296516 
1 1 1   14    5   11 o  437.381   2.2500  1913.40   19.682  1917.11   27.825  1909.68   27.845  437.806   3.1778  436.957   3.1862 0.8499451 4.500026 
1 1 1   14    5   12 o  478.962   2.4341  2294.59   23.317  2292.96   32.905  2296.23   33.044  478.791   3.4363  479.132   3.4484 -0.3410645 4.868183 
1 1 1   14    5   13 o  253.036   2.0296  641.420   10.194  649.150   13.652  631.678   15.326  254.764   2.6793  251.307   3.0493 3.457657 4.059147 
1 1 1   14    5   14 o  584.422   3.0441  3416.84   35.580  3431.03   50.505  3402.86   50.131  585.626   4.3121  583.217   4.2978 2.408386 6.088113 
1 1 1   14    5   15 o  275.987   2.1420  761.377   11.163  763.323   19.290  760.397   13.689  276.242   3.4916  275.732   2.4822 0.5096741 4.283972 
1 1 1   14    5   16 o  601.583   3.0613  3620.64   36.790  3618.21   50.819  3623.31   53.331  601.378   4.2252  601.788   4.4310 -0.4094238 6.122620 
1 1 1   14    5   17 o  344.143   1.9284  1184.45   13.271  1178.40   18.573  1190.77   18.969  343.245   2.7055  345.041   2.7487 -1.795807 3.856865 
1 1 1   14    5   18 o  551.757   2.8815  3045.36   31.795  3072.22   45.328  3019.34   44.610  554.151   4.0898  549.363   4.0602 4.788269 5.762950 
1 1 1   14    5   19 o  428.947   2.6650  1839.21   22.438  1833.09   29.042  1848.28   35.342  428.078   3.3921  429.816   4.1113 -1.738434 5.330041 
1 1 1   14    5   20 o  243.390   1.4607  591.809   7.1054  608.809   10.293  576.334   9.8204  246.725   2.0860  240.055   2.0454 6.669907 2.921495 
1 1 1   14    5   21 o  294.112   1.6250  865.103   9.5577  861.448   13.411  868.875   13.625  293.481   2.2848  294.743   2.3113 -1.261810 3.249991 
1 1 1   14    5   22 o  739.282   3.6290  5469.98   53.656  5496.46   76.263  5444.03   75.505  741.052   5.1456  737.513   5.1189 3.539063 7.258083 
1 1 1   14    5   23 o  251.130   1.4603  630.706   7.3340  638.501   10.426  623.072   10.318  252.666   2.0633  249.594   2.0670 3.071594 2.920520 
1 1 1   14    5   24 o  308.850   1.7830  953.607   10.996  963.225   16.048  945.096   15.097  310.315   2.5857  307.385   2.4557 2.929901 3.566003 
1 1 1   14    5   25 o  219.398   1.3976  481.214   6.1313  493.579   8.7837  469.464   8.5625  222.146   1.9770  216.651   1.9761 5.494675 2.795290 
1 1 1   14    5   26 o  171.475   1.2625  294.086   4.3297  295.565   6.1242  292.608   6.1220  171.906   1.7813  171.043   1.7896 0.8622131 2.524991 
1 1 1   14    5   27 o   54.442   2.1098   29.551   2.2932   31.787   3.3585   27.597   3.1388   56.365   2.9792   52.519   2.9882 3.846371 4.219623 
1 1 1   14    5   28 o  262.076   1.6461  687.579   8.5315  684.028   13.063  690.220   11.266  261.478   2.4980  262.675   2.1444 -1.197083 3.292216 
1 1 1   14    5   29 o  211.099   1.3143  446.022   5.5455  455.254   7.7586  436.379   7.9293  213.335   1.8184  208.863   1.8982 4.472076 2.628651 
1 1 1   14    5   30 o  271.084   1.7246  734.782   9.3268  742.478   13.719  728.169   12.718  272.398   2.5182  269.771   2.3572 2.627045 3.449297 
1 1 1   14    5   31 o  299.772   1.7472  899.484   10.460  903.885   14.424  894.605   15.190  300.551   2.3997  298.993   2.5403 1.558258 3.494469 
1 1 1   14    5   32 o  175.245   1.1504  307.212   4.0319  305.832   5.6954  308.599   5.7086  174.851   1.6287  175.640   1.6251 -0.7891541 2.300737 
1 1 1   14    5   33 o  164.127   1.1488  269.122   3.7445  272.490   5.6568  266.496   4.9957  165.036   1.7138  163.218   1.5304 1.818130 2.297646 
1 1 1   14    5   34 o  164.876   1.0834  271.884   3.5706  273.936   5.1393  269.970   4.9645  165.476   1.5529  164.276   1.5110 1.200195 2.166702 
1 1 1   14    5   35 o  128.552   0.9548  165.326   2.4537  164.946   3.5208  165.686   3.4215  128.407   1.3709  128.697   1.3293 -0.2891083 1.909571 
1 1 1   14    5   36 o  115.698   0.9163  133.781   2.1124  132.428   2.8594  135.407   3.1341  115.056   1.2426  116.339   1.3470 -1.283096 1.832591 
1 1 1   14    5   37 o  122.969   0.9186  151.284   2.2592  151.179   3.1913  151.389   3.1987  122.927   1.2981  123.012   1.3002 -0.8487701E-01 1.837216 
1 1 1   14    5   38 o  113.138   0.8587  128.001   1.9423  126.002   2.7038  130.132   2.7919  112.226   1.2046  114.049   1.2240 -1.823296 1.717337 
1 1 1   14    5   39 o  114.750   1.0461  131.772   2.4004  131.836   3.3630  131.707   3.4271  114.779   1.4650  114.721   1.4937 0.5780029E-01 2.092206 
1 1 1   14    5   40 o   81.497   1.0200   66.473   1.6624   66.640   2.3392   66.303   2.3631   81.601   1.4333   81.394   1.4516 0.2074051 2.040011 
1 1 1   14    5   41 o  166.855   1.0454  278.389   3.4863  286.514   5.0400  270.933   4.8277  169.186   1.4895  164.524   1.4672 4.662308 2.090726 
1 1 1   14    5   42 o   66.610   1.0418   44.357   1.3752   43.996   1.8223   44.834   2.0961   66.300   1.3743   66.920   1.5661 -0.6197891 2.083571 
1 1 1   14    5   43 o  115.040   0.8462  132.432   1.9464  131.944   2.7196  132.945   2.7868  114.824   1.1843  115.257   1.2089 -0.4331589 1.692339 
1 1 1   14    5   44 o   49.241   0.9581   24.284   0.9430   25.096   1.3311   23.465   1.3362   50.069   1.3293   48.413   1.3800 1.655502 1.916108 
1 1 1   14    5   45 o   70.707   0.7789   50.044   1.1013   50.777   1.5529   49.301   1.5622   71.229   1.0900   70.185   1.1129 1.043831 1.557825 
1 1 1   14    5   46 o   28.622   1.3155   8.2246   0.7518   8.7560   1.0611   7.6891   1.0652   29.554   1.7952   27.689   1.9235 1.864222 2.631086 
1 1 1   14    5   47 o   38.908   0.9733   15.165   0.7573   15.403   1.0704   14.926   1.0717   39.214   1.3648   38.601   1.3881 0.6133041 1.946684 
1 1 1   14    5   48 o   60.693   0.7184   36.874   0.8720   36.668   1.2260   37.084   1.2404   60.522   1.0128   60.864   1.0190 -0.3422356 1.436741 
1 1 1   14    5   49 o  107.519   0.7300  115.674   1.5692  119.179   2.2517  112.365   2.1880  109.101   1.0319  105.936   1.0327 3.164940 1.459918 
1 1 1   14    5   50 o   22.799   1.3005   5.2065   0.5919   4.7799   0.8147   5.6832   0.8613   21.811   1.8676   23.787   1.8104 -1.975269 2.601053 
1 1 1   14    5   51 o   30.351   0.9410   9.2290   0.5703   9.0754   0.7823   9.4032   0.8332   30.084   1.3002   30.618   1.3606 -0.5345325 1.881954 
1 1 1   14    5   52 o   28.847   0.9260   8.3647   0.5323   8.5711   0.7277   8.1273   0.7807   29.235   1.2446   28.459   1.3715 0.7756119 1.852062 
1 1 1   14    5   53 o   61.281   0.5806   37.571   0.7100   37.021   0.9694   38.207   1.0429   60.800   0.7972   61.761   0.8443 -0.9603386 1.161146 
1 1 1   14    5   54 o   24.636   0.8985   6.1039   0.4411   6.1824   0.6012   6.0124   0.6493   24.813   1.2114   24.459   1.3273 0.3536186 1.797012 
1 1 1   14    5   55 f   16.277   1.2712   2.6892   0.4119   2.4891   0.5967   2.8711   0.5692   15.686   1.9021   16.868   1.6871 -1.181379 2.542480 
1 1 1   14    5   56 o   31.259   0.6237   9.8238   0.3885   10.079   0.5312   9.5303   0.5695   31.701   0.8379   30.816   0.9241 0.8849869 1.247353 
1 1 1   14    5   57 o   15.983   1.0070   2.5934   0.3189   2.6836   0.4273   2.4801   0.4790   16.310   1.3101   15.655   1.5297 0.6551685 2.014041 
1 1 1   14    5   58 o   12.852   1.4741   1.9818   0.3113   2.3145   0.3725   1.2107   0.5671   15.141   1.2301   10.564   2.6792 4.577090 2.948130 
1 1 1   14    5   59 o   24.012   0.5593   5.8009   0.2635   5.8295   0.3416   5.7588   0.4140   24.097   0.7089   23.927   0.8652 0.1695442 1.118505 
1 1 1   14    5   60 o   19.869   0.5990   3.9823   0.2334   4.0160   0.3026   3.9329   0.3668   19.986   0.7570   19.752   0.9284 0.2345161 1.197921 
1 1 1   14    5   61 o   7.3725   1.3155   0.6087   0.1954   0.7175   0.2517   0.4435   0.3102   8.2176   1.5879   6.5274   2.0978 1.690224 2.630996 
1 1 1   14    5   62 o   14.864   0.6305   2.2775   0.1804   2.4106   0.2302   2.0654   0.2904   15.464   0.7442   14.265   1.0180 1.199539 1.261046 
1 1 1   14    5   63 o   17.143   0.5001   3.0153   0.1667   3.2118   0.2162   2.7279   0.2615   17.863   0.6052   16.423   0.7962 1.439703 1.000155 
1 1 1   14    5   64 o   11.683   0.6383   1.4346   0.1396   1.5358   0.1735   1.2487   0.2352   12.327   0.7038   11.040   1.0651 1.287083 1.276631 
1 1 1   14    5   65 o   6.3353   1.1505   0.4351   0.1460   0.3541   0.1906   0.5502   0.2271   5.6537   1.6087   7.0170   1.6453 -1.363307 2.301018 
1 1 1   14    5   66 f   6.0454   1.0082   0.4126   0.1182   0.4400   0.1509   0.3692   0.1899   6.3692   1.2287   5.7215   1.5987 0.6476808 2.016349 
1 1 1   14    5   67 f   8.7785   0.6087   0.7932   0.1028   0.7834   0.1287   0.8104   0.1710   8.7430   0.7358   8.8140   0.9698 -0.7096004E-01 1.217370 
1 1 1   14    5   68 o   5.2429   0.8971   0.3213   0.0989   0.4202   0.1302   0.1867   0.1519   6.2965   1.0342   4.1894   1.4661 2.107075 1.794168 
1 1 1   14    5   69 o   11.000   0.4348   1.2308   0.0868   1.2631   0.1617   1.2176   0.1029   11.044   0.7320   10.955   0.4695 0.8947754E-01 0.8696432 
1 1 1   14    5   70 o   8.0075   0.5360   0.6636   0.0796   0.6973   0.1433   0.6486   0.0956   8.0835   0.8865   7.9316   0.6029 0.1518874 1.072098 
1 1 1   14    5   71 o   3.9202   0.8783   0.1826   0.0748   0.1855   0.1302   0.1812   0.0914   3.9207   1.3586   3.9197   1.1135 0.9965897E-03 1.756607 
1 1 1   14    5   72 o   3.1164   0.8527   0.0966   0.0745   0.0910   0.1203   0.1000   0.0949   3.1440   1.2598   3.0888   1.1494 0.5517864E-01 1.705354 
1 1 1   14    5   73 o   4.3086   0.7442   0.2185   0.0620   0.2151   0.1029   0.2204   0.0776   4.2089   1.1768   4.4083   0.9112 -0.1994314 1.488332 
1 1 1   14    5   74 o   3.9072   0.7660   0.1822   0.0619   0.1698   0.0945   0.1915   0.0819   3.7643   1.1497   4.0501   1.0124 -0.2857614 1.531956 
1 1 1   14    5   75 o   3.4345   0.7692   0.1371   0.0603   0.1656   0.0847   0.1079   0.0857   3.7431   1.0749   3.1258   1.1005 0.6173289 1.538380 
1 1 1   14    5   76 o   3.0609   0.7494   0.1014   0.0561   0.1248   0.0830   0.0818   0.0761   3.2954   1.0863   2.8263   1.0326 0.4690933 1.498793 
1 1 1   14    5   77 o   4.4188   0.6615   0.2188   0.0581   0.2949   0.0855   0.1536   0.0791   5.2164   0.8198   3.6212   1.0383 1.595140 1.322908 
1 1 1   14    5   78 o   2.4729   0.6900   0.0356   0.0547  -0.0260   0.0792   0.0918   0.0756   2.0203   0.9145   2.9255   1.0335 -0.9051328 1.380039 
1 1 1   14    6    0 o  231.116   1.9986  534.423   13.060  534.423   13.060  534.423   13.060  231.116   2.8264  231.116   2.8264 0.000000 0.000000 
1 1 1   14    6    1 o  485.930   2.4785  2361.71   24.087  2352.98   33.919  2370.58   34.211  485.024   3.4966  486.835   3.5136 -1.810181 4.957036 
1 1 1   14    6    2 o  280.120   2.0174  784.675   11.301  779.344   15.817  790.235   16.151  279.148   2.8331  281.091   2.8730 -1.943024 4.034866 
1 1 1   14    6    3 f  392.760   2.1171  1541.88   16.605  1559.65   24.221  1526.13   22.809  394.892   3.0668  390.628   2.9195 4.264374 4.234204 
1 1 1   14    6    4 o  277.005   1.6204  767.162   8.9756  778.359   12.850  756.495   12.542  278.978   2.3031  275.032   2.2802 3.945801 3.240859 
1 1 1   14    6    5 o  452.280   2.3294  2045.97   21.071  2044.69   29.765  2047.26   29.833  452.138   3.2916  452.423   3.2970 -0.2845764 4.658878 
1 1 1   14    6    6 o  245.511   1.5575  602.518   7.6365  597.649   10.496  607.993   11.131  244.458   2.1469  246.564   2.2572 -2.105408 3.115092 
1 1 1   14    6    7 o  691.849   3.4245  4787.81   47.377  4743.85   66.293  4833.70   67.733  688.606   4.8136  695.093   4.8722 -6.486511 6.849017 
1 1 1   14    6    8 o  315.569   2.2047  996.503   13.886  988.287   20.253  1003.79   19.076  314.339   3.2216  316.799   3.0107 -2.460175 4.409404 
1 1 1   14    6    9 o  374.928   2.0954  1401.22   15.568  1440.04   23.825  1372.29   20.566  379.441   3.1395  370.415   2.7760 9.025543 4.190815 
1 1 1   14    6   10 o  311.630   1.7346  969.652   10.797  941.104   14.827  1001.89   15.755  306.755   2.4167  316.505   2.4889 -9.750092 3.469154 
1 1 1   14    6   11 o   87.411   2.2244   76.365   3.8671   76.966   5.7927   75.882   5.1941   87.720   3.3018   87.101   2.9816 0.6185150 4.448831 
1 1 1   14    6   12 o  433.757   2.2409  1881.53   19.436  1864.69   27.165  1899.18   27.821  431.771   3.1458  435.743   3.1923 -3.972900 4.481863 
1 1 1   14    6   13 o  640.803   3.1796  4108.34   40.750  4111.62   57.670  4105.07   57.588  641.059   4.4980  640.548   4.4952 0.5110474 6.359210 
1 1 1   14    6   14 o  470.700   2.6937  2216.66   25.337  2210.21   36.567  2222.62   35.139  470.037   3.8898  471.363   3.7274 -1.325745 5.387357 
1 1 1   14    6   15 o  170.350   1.9766  289.424   6.7121  299.931   9.9743  280.728   9.0742  173.166   2.8800  167.533   2.7082 5.633148 3.953291 
1 1 1   14    6   16 o  355.075   1.9770  1260.95   14.039  1270.94   19.975  1251.19   19.735  356.466   2.8019  353.685   2.7899 2.780243 3.953992 
1 1 1   14    6   17 o  629.205   3.2594  3960.93   41.013  3936.56   57.542  3986.10   58.473  627.239   4.5869  631.170   4.6321 -3.930603 6.518888 
1 1 1   14    6   18 o  390.718   2.1835  1526.57   17.030  1519.81   23.348  1534.25   24.894  389.798   2.9949  391.638   3.1782 -1.840759 4.366923 
1 1 1   14    6   19 o  556.622   3.5260  3102.38   39.214  3145.64   54.480  3055.86   56.489  560.662   4.8585  552.582   5.1114 8.080017 7.052032 
1 1 1   14    6   20 o   99.309   1.9068   98.942   3.7758  105.383   5.2668   92.131   5.4159  102.645   2.5655   95.973   2.8216 6.672577 3.813555 
1 1 1   14    6   21 o  314.376   1.7923  988.286   11.266  978.198   15.716  998.951   16.159  312.727   2.5127  316.025   2.5566 -3.298737 3.584690 
1 1 1   14    6   22 o  271.117   1.7015  735.237   9.2258  740.492   13.032  729.956   13.063  272.089   2.3947  270.146   2.4177 1.943237 3.402968 
1 1 1   14    6   23 o  258.584   1.5440  668.740   7.9838  665.639   11.184  671.963   11.401  257.973   2.1676  259.195   2.1993 -1.221802 3.087950 
1 1 1   14    6   24 o  413.083   2.1990  1707.19   18.168  1710.53   25.687  1703.84   25.699  413.488   3.1061  412.678   3.1137 0.8093262 4.398085 
1 1 1   14    6   25 o  172.265   1.4502  296.826   4.9924  296.974   6.9267  296.666   7.2019  172.310   2.0100  172.219   2.0909 0.9106445E-01 2.900324 
1 1 1   14    6   26 o  191.346   1.2831  366.225   4.9090  366.848   6.8698  365.576   7.0174  191.513   1.7936  191.180   1.8353 0.3333588 2.566160 
1 1 1   14    6   27 o   62.883   1.7929   39.528   2.2532   38.689   3.1160   40.448   3.2622   62.185   2.5054   63.582   2.5653 -1.396957 3.585818 
1 1 1   14    6   28 f  141.417   1.2759  199.691   3.5324  198.321   4.5442  201.783   5.6153  140.810   1.6136  142.025   1.9769 -1.215164 2.551796 
1 1 1   14    6   29 o  190.111   1.2575  361.227   4.7785  370.016   6.9071  353.159   6.6178  192.327   1.7957  187.896   1.7610 4.431061 2.515081 
1 1 1   14    6   30 o  175.463   1.2219  308.243   4.2807  313.086   5.9111  302.904   6.2075  176.915   1.6706  174.010   1.7837 2.904343 2.443841 
1 1 1   14    6   31 o  249.483   1.5022  622.845   7.4856  623.985   10.332  621.585   10.860  249.727   2.0687  249.239   2.1787 0.4881439 3.004328 
1 1 1   14    6   32 o   30.381   2.2054   9.2826   1.3256   9.5312   1.7638   8.9600   2.0093   30.854   2.8584   29.908   3.3592 0.9458523 4.410748 
1 1 1   14    6   33 o  214.669   1.3601  461.137   5.8142  460.910   8.6308  461.326   7.8672  214.615   2.0108  214.724   1.8319 -0.1091461 2.720134 
1 1 1   14    6   34 o  324.911   1.8076  1056.69   11.742  1045.00   16.358  1069.11   16.866  323.062   2.5317  326.761   2.5808 -3.698669 3.615215 
1 1 1   14    6   35 o  142.921   1.0028  204.370   2.8663  205.290   4.0340  203.432   4.0733  143.246   1.4081  142.596   1.4283 0.6503601 2.005659 
1 1 1   14    6   36 o   59.054   1.0012   34.863   1.1820   33.705   1.6443   36.101   1.7003   58.041   1.4165   60.068   1.4153 -2.027359 2.002427 
1 1 1   14    6   37 o   74.458   0.9584   55.157   1.3675   54.395   1.6997   56.556   2.3028   73.738   1.1525   75.178   1.5316 -1.439362 1.916778 
1 1 1   14    6   38 o   35.221   1.2527   12.502   0.8741   10.568   1.2393   14.417   1.2331   32.489   1.9073   37.953   1.6245 -5.464012 2.505337 
1 1 1   14    6   39 o  106.427   0.7568  113.266   1.6101  114.768   2.3205  111.872   2.2358  107.106   1.0833  105.747   1.0571 1.359215 1.513622 
1 1 1   14    6   40 o   89.735   0.8785   80.536   1.5761   79.091   2.1946   82.075   2.2649   88.904   1.2343   90.565   1.2504 -1.661003 1.756966 
1 1 1   14    6   41 o   69.607   0.8994   48.485   1.2518   50.077   1.7790   46.924   1.7618   70.739   1.2574   68.475   1.2865 2.264214 1.798900 
1 1 1   14    6   42 o   93.623   0.8527   87.692   1.5941   87.260   2.1901   88.179   2.3247   93.380   1.1727   93.866   1.2383 -0.4865417 1.705473 
1 1 1   14    6   43 o   40.079   1.1576   16.060   0.9260   14.683   1.2828   17.560   1.3381   38.286   1.6753   41.872   1.5979 -3.586052 2.315138 
1 1 1   14    6   44 o   38.628   1.1105   14.939   0.8577   14.530   1.1999   15.366   1.2266   38.088   1.5752   39.168   1.5658 -1.080612 2.220981 
1 1 1   14    6   45 o   66.953   0.8092   44.842   1.0827   45.560   1.5675   44.187   1.4972   67.464   1.1617   66.442   1.1267 1.022339 1.618347 
1 1 1   14    6   46 o  129.519   0.8916  167.867   2.3086  171.670   3.3254  164.329   3.2075  130.932   1.2699  128.105   1.2519 2.827377 1.783218 
1 1 1   14    6   47 o   23.324   1.4602   5.4559   0.6791   4.8932   0.9421   6.0644   0.9798   22.071   2.1343   24.578   1.9932 -2.506916 2.920339 
1 1 1   14    6   48 o   28.148   1.1795   7.9456   0.6635   7.5449   0.9298   8.3613   0.9472   27.423   1.6953   28.872   1.6403 -1.448595 2.358945 
1 1 1   14    6   49 o   93.009   0.6899   86.605   1.2832   88.190   1.8229   85.047   1.8068   93.853   0.9711   92.165   0.9802 1.688431 1.379805 
1 1 1   14    6   50 o   31.756   0.9342   10.113   0.5931   10.154   0.8289   10.070   0.8490   31.824   1.3024   31.689   1.3396 0.1345596 1.868360 
1 1 1   14    6   51 o   49.865   0.6818   24.906   0.6796   24.899   0.9772   24.912   0.9456   49.857   0.9800   49.873   0.9481 -0.1556778E-01 1.363566 
1 1 1   14    6   52 o   37.118   0.7382   13.815   0.5477   14.056   0.7666   13.564   0.7828   37.451   1.0235   36.785   1.0640 0.6656685 1.476376 
1 1 1   14    6   53 o   41.673   0.6426   17.403   0.5350   17.387   0.7389   17.421   0.7756   41.655   0.8870   41.691   0.9302 -0.3590775E-01 1.285279 
1 1 1   14    6   54 o   37.518   0.6285   14.087   0.4704   13.799   0.6405   14.425   0.6932   37.105   0.8631   37.932   0.9138 -0.8274422 1.256968 
1 1 1   14    6   55 o   71.465   0.6104   51.350   0.8543   50.528   1.3476   51.902   1.1046   70.965   0.9495   71.965   0.7674 -0.9999313 1.220859 
1 1 1   14    6   56 o   18.492   1.0002   3.5413   0.3594   4.3059   0.4953   2.6907   0.5224   20.680   1.1976   16.304   1.6022 4.376364 2.000337 
1 1 1   14    6   57 o   46.253   0.4638   21.457   0.4276   21.579   0.5821   21.313   0.6301   46.401   0.6272   46.105   0.6834 0.2964706 0.9275556 
1 1 1   14    6   58 o   55.235   0.5034   30.885   0.5387   31.740   0.6872   29.519   0.8678   56.263   0.6107   54.206   0.8005 2.056519 1.006823 
1 1 1   14    6   59 o   23.914   0.5711   5.7632   0.2689   5.8218   0.3515   5.6807   0.4174   24.073   0.7302   23.755   0.8785 0.3177299 1.142286 
1 1 1   14    6   60 o   20.222   0.5907   4.1584   0.2318   4.2900   0.2969   3.9528   0.3711   20.655   0.7186   19.788   0.9378 0.8668022 1.181424 
1 1 1   14    6   61 o   6.3604   1.3621   0.4333   0.2073   0.6322   0.2673   0.1328   0.3286   7.6452   1.7798   5.0757   2.0623 2.569541 2.724157 
1 1 1   14    6   62 o   23.079   0.4457   5.3920   0.1965   5.4702   0.2451   5.2512   0.3287   23.337   0.5252   22.821   0.7202 0.5161724 0.8913770 
1 1 1   14    6   63 o   4.2966   1.2442   0.0833   0.1661   0.0559   0.2107   0.1283   0.2697   3.9325   1.6319   4.6607   1.8787 -0.7282591 2.488485 
1 1 1   14    6   64 o   6.4463   1.1704   0.4280   0.1498   0.3155   0.1879   0.6241   0.2481   5.3923   1.6160   7.5002   1.6936 -2.107992 2.340873 
1 1 1   14    6   65 o   10.601   0.6563   1.1699   0.1369   1.2624   0.1830   1.0524   0.2063   11.114   0.8231   10.088   1.0224 1.025211 1.312564 
1 1 1   14    6   66 o   9.0967   0.6283   0.8667   0.1104   0.9092   0.1414   0.8003   0.1767   9.4274   0.7500   8.7660   1.0081 0.6613913 1.256536 
1 1 1   14    6   67 o   7.0535   0.8077   0.5632   0.1050   0.6613   0.1370   0.4237   0.1633   7.9845   0.8581   6.1225   1.3686 1.862016 1.615411 
1 1 1   14    6   68 o   8.9844   0.5170   0.8445   0.0877   0.8693   0.1085   0.7979   0.1487   9.2269   0.5881   8.7420   0.8505 0.4848785 1.034035 
1 1 1   14    6   69 o   3.4580   0.9259   0.1114   0.0878   0.0959   0.1194   0.1296   0.1296   3.3029   1.2740   3.6131   1.3438 -0.3101482 1.851719 
1 1 1   14    6   70 o   11.264   0.2830   1.2960   0.0633   1.4292   0.0883   1.1550   0.0909   11.875   0.3719   10.653   0.4265 1.221832 0.5659068 
1 1 1   14    6   71 o   4.0882   0.8260   0.2140   0.0760   0.1150   0.1248   0.2724   0.0958   3.3317   1.2988   4.8446   1.0210 -1.512859 1.652055 
1 1 1   14    6   72 o   4.4456   0.8005   0.2326   0.0700   0.2605   0.1129   0.2151   0.0893   4.6147   1.2085   4.2764   1.0501 0.3382411 1.601003 
1 1 1   14    6   73 o   3.0713   0.8020   0.0955   0.0646   0.1257   0.1012   0.0749   0.0838   3.3383   1.1940   2.8044   1.0710 0.5338380 1.603963 
1 1 1   14    6   74 o   2.7896   0.7149   0.0799   0.0515   0.0822   0.0739   0.0777   0.0717   2.8188   1.0189   2.7604   1.0032 0.5843997E-01 1.429900 
1 1 1   14    6   75 o   4.0216   0.6551   0.2171   0.0494   0.0979   0.1011   0.2545   0.0566   3.0983   1.1784   4.9450   0.5726 -1.846724 1.310182 
1 1 1   14    6   76 o   4.4025   0.7385   0.2279   0.0645   0.1882   0.0909   0.2681   0.0914   3.9728   1.1047   4.8322   0.9802 -0.8593566 1.476923 
1 1 1   14    6   77 o   2.6240   0.7602   0.0458   0.0645   0.0694   0.0858   0.0152   0.0978   2.7689   1.0774   2.4790   1.0729 0.2899241 1.520476 
1 1 1   14    6   78 o   2.8942   0.7776   0.0814   0.0630   0.0580   0.0937   0.1006   0.0850   2.7349   1.1052   3.0535   1.0941 -0.3186378 1.555186 
1 1 1   14    7    0 o  353.287   1.9886  1248.45   19.868  1248.45   19.868  1248.45   19.868  353.287   2.8123  353.287   2.8123 0.000000 0.000000 
1 1 1   14    7    1 o  600.438   3.0001  3606.35   36.026  3588.03   50.653  3625.11   51.250  598.895   4.2288  601.981   4.2568 -3.085266 6.000263 
1 1 1   14    7    2 o  615.566   3.0712  3790.22   37.807  3819.24   53.920  3762.14   53.026  617.883   4.3633  613.249   4.3234 4.634094 6.142472 
1 1 1   14    7    3 o   79.867   2.0778   63.747   3.3176   61.783   4.6155   65.847   4.7722   78.595   2.9362   81.139   2.9407 -2.543755 4.155637 
1 1 1   14    7    4 o  169.894   1.7492  288.823   5.8932  289.823   7.8472  287.530   8.9250  170.233   2.3049  169.555   2.6319 0.6778717 3.498465 
1 1 1   14    7    5 o  472.552   2.5312  2233.59   23.922  2241.55   33.974  2225.77   33.689  473.386   3.5884  471.717   3.5709 1.668518 5.062407 
1 1 1   14    7    6 o  216.755   1.8583  470.165   8.0473  463.424   11.601  476.418   11.172  215.256   2.6948  218.255   2.5594 -2.998596 3.716506 
1 1 1   14    7    7 o  471.661   2.4150  2225.05   22.779  2211.83   31.992  2238.65   32.443  470.240   3.4016  473.082   3.4289 -2.841949 4.829930 
1 1 1   14    7    8 o  129.274   2.0516  168.074   5.0238  164.247   8.5709  170.078   6.2007  128.142   3.3443  130.405   2.3775 -2.262924 4.103249 
1 1 1   14    7    9 o  253.815   1.8976  643.748   9.6000  651.195   14.214  637.501   13.018  255.161   2.7852  252.468   2.5781 2.693756 3.795280 
1 1 1   14    7   10 o  543.227   2.7297  2951.87   29.655  2936.37   41.668  2967.77   42.213  541.783   3.8455  544.671   3.8751 -2.888000 5.459339 
1 1 1   14    7   11 o  147.648   1.5280  218.244   4.4992  214.997   6.5901  221.078   6.1575  146.618   2.2474  148.679   2.0708 -2.060150 3.055923 
1 1 1   14    7   12 o  560.877   2.9490  3149.84   32.990  3183.93   45.155  3110.81   48.317  564.145   4.0020  557.609   4.3325 6.535889 5.898023 
1 1 1   14    7   13 o  162.048   1.7542  262.717   5.6834  266.413   7.9677  258.890   8.1092  163.209   2.4410  160.887   2.5201 2.321655 3.508478 
1 1 1   14    7   14 o  326.772   1.8667  1068.45   12.159  1062.47   17.918  1073.55   16.553  325.922   2.7488  327.622   2.5263 -1.700043 3.733340 
1 1 1   14    7   15 o  253.561   1.9062  642.465   9.6440  651.430   14.180  634.748   13.155  255.204   2.7781  251.919   2.6110 3.285614 3.812488 
1 1 1   14    7   16 o  387.434   2.0684  1500.97   16.024  1460.83   22.463  1542.57   22.866  382.161   2.9390  392.708   2.9113 -10.54733 4.136817 
1 1 1   14    7   17 o  660.842   3.2675  4369.68   43.184  4349.80   60.695  4390.06   61.453  659.321   4.6029  662.363   4.6389 -3.041138 6.534992 
1 1 1   14    7   18 o  215.614   1.7334  464.639   7.4667  472.040   10.850  457.981   10.291  217.243   2.4973  213.985   2.4046 3.258041 3.466770 
1 1 1   14    7   19 o  468.130   2.7623  2193.35   25.697  2199.24   34.474  2185.99   38.549  468.851   3.6764  467.408   4.1237 1.442596 5.524535 
1 1 1   14    7   20 o  276.881   1.7290  766.698   9.5721  762.348   13.368  771.275   13.713  276.076   2.4210  277.686   2.4692 -1.610352 3.458038 
1 1 1   14    7   21 o  165.843   1.5195  275.082   5.0392  274.385   7.0617  275.805   7.1932  165.630   2.1318  166.057   2.1659 -0.4275970 3.039008 
1 1 1   14    7   22 o  178.250   1.6851  316.028   5.8667  325.991   9.4333  309.744   7.4918  180.523   2.6128  175.977   2.1286 4.546616 3.370118 
1 1 1   14    7   23 o  409.470   2.3619  1677.78   19.328  1673.47   27.865  1681.78   26.833  408.958   3.4068  409.982   3.2724 -1.024109 4.723873 
1 1 1   14    7   24 o  385.368   2.3549  1486.62   18.133  1471.62   26.144  1500.53   25.171  383.488   3.4088  387.248   3.2499 -3.760101 4.709765 
1 1 1   14    7   25 o  257.741   1.6080  664.609   8.2879  651.350   11.723  677.860   11.719  255.169   2.2970  260.312   2.2510 -5.142792 3.216096 
1 1 1   14    7   26 o  124.797   1.3315  155.318   3.3085  160.576   4.9509  151.075   4.4474  126.698   1.9538  122.896   1.8094 3.802414 2.662973 
1 1 1   14    7   27 o  158.416   1.2259  251.010   3.8816  251.531   5.5909  250.525   5.3932  158.574   1.7629  158.258   1.7039 0.3156891 2.451749 
1 1 1   14    7   28 o   95.988   1.2359   92.218   2.3705   93.603   3.2984   90.739   3.4092   96.734   1.7049   95.242   1.7898 1.492523 2.471840 
1 1 1   14    7   29 o   69.126   1.3387   47.697   1.8404   46.840   2.4650   48.777   2.7665   68.427   1.8012   69.825   1.9810 -1.397263 2.677447 
1 1 1   14    7   30 o  132.796   1.1757  176.615   3.1115  178.941   4.2408  173.903   4.5792  133.746   1.5854  131.846   1.7366 1.900665 2.351417 
1 1 1   14    7   31 o  110.365   1.1627  121.839   2.5660  125.232   3.6502  118.523   3.6080  111.884   1.6312  108.845   1.6574 3.038849 2.325486 
1 1 1   14    7   32 o   69.197   1.2354   47.836   1.7014   48.615   2.5436   47.206   2.2889   69.704   1.8246   68.690   1.6661 1.014320 2.470835 
1 1 1   14    7   33 o  207.229   1.1977  429.687   4.9639  430.810   7.0071  428.555   7.0329  207.501   1.6885  206.957   1.6991 0.5443573 2.395389 
1 1 1   14    7   34 o   82.169   0.9184   67.544   1.5092   67.606   2.1431   67.484   2.1258   82.206   1.3035   82.132   1.2941 0.7374573E-01 1.836807 
1 1 1   14    7   35 o  121.148   0.8881  146.842   2.1514  147.449   3.0188  146.215   3.0668  121.403   1.2433  120.893   1.2684 0.5099411 1.776127 
1 1 1   14    7   36 o   32.409   1.4120   10.527   0.9125   10.669   1.2478   10.364   1.3379   32.646   1.9110   32.173   2.0793 0.4734612 2.824098 
1 1 1   14    7   37 f  142.564   0.8937  203.359   2.5438  203.487   3.4956  203.215   3.7087  142.614   1.2255  142.514   1.3012 0.1000519 1.787455 
1 1 1   14    7   38 o  109.439   0.8171  120.001   1.7765  121.371   2.3864  118.296   2.6605  110.145   1.0833  108.734   1.2234 1.410736 1.634102 
1 1 1   14    7   39 o  126.335   0.8359  159.659   2.1114  161.331   3.0278  158.077   2.9460  126.978   1.1922  125.692   1.1719 1.285889 1.671761 
1 1 1   14    7   40 o   47.600   0.7903   22.616   0.7514   21.615   1.0310   23.751   1.0974   46.479   1.1091   48.721   1.1262 -2.241505 1.580621 
1 1 1   14    7   41 f   9.9013   2.4000   0.8494   0.6070   1.3205   0.8196   0.2771   0.9034   11.382   3.3676   8.4207   3.4203 2.961222 4.799934 
1 1 1   14    7   42 o   91.531   0.8113   83.852   1.4850   85.683   2.1009   82.023   2.0993   92.530   1.1352   90.531   1.1594 1.998955 1.622656 
1 1 1   14    7   43 o  204.335   1.1808  418.177   4.8243  414.418   6.7272  422.156   6.9220  203.394   1.6537  205.277   1.6860 -1.882996 2.361684 
1 1 1   14    7   44 o   74.010   0.7870   54.794   1.1641   54.035   1.6131   55.619   1.6817   73.476   1.0977   74.544   1.1280 -1.067337 1.573938 
1 1 1   14    7   45 o  118.825   0.8160  141.326   1.9387  140.489   2.7046  142.211   2.7804  118.464   1.1415  119.185   1.1664 -0.7208405 1.632064 
1 1 1   14    7   46 o   40.572   0.9736   16.470   0.7894   15.668   1.0960   17.334   1.1381   39.547   1.3856   41.597   1.3680 -2.049667 1.947163 
1 1 1   14    7   47 o  104.074   0.7640  108.453   1.5896  108.435   2.2822  108.469   2.2153  104.063   1.0965  104.084   1.0642 -0.2047729E-01 1.528052 
1 1 1   14    7   48 o   61.835   0.7024   38.284   0.8684   38.399   1.2170   38.165   1.2396   61.930   0.9826   61.739   1.0039 0.1905174 1.404722 
1 1 1   14    7   49 o   45.816   0.8075   21.031   0.7396   21.008   1.0304   21.055   1.0623   45.793   1.1251   45.840   1.1587 -0.4761124E-01 1.615077 
1 1 1   14    7   50 o   83.885   0.6443   70.473   1.0807   70.784   1.5144   70.151   1.5426   84.075   0.9006   83.696   0.9215 0.3793335 1.288537 
1 1 1   14    7   51 o   19.696   1.2987   3.9008   0.5112   3.7030   0.7112   4.1123   0.7353   19.179   1.8542   20.213   1.8188 -1.034607 2.597300 
1 1 1   14    7   52 o   26.821   0.9137   7.2231   0.4898   7.2186   0.6809   7.2279   0.7052   26.814   1.2697   26.828   1.3144 -0.1357651E-01 1.827466 
1 1 1   14    7   53 o   34.114   0.7012   11.650   0.4779   11.202   0.6582   12.149   0.6950   33.423   0.9847   34.805   0.9985 -1.382301 1.402321 
1 1 1   14    7   54 o   8.2443   1.9765   0.6076   0.4187   0.1499   0.6225   0.9858   0.5659   6.8050   2.8131   9.6836   2.7771 -2.878628 3.952980 
1 1 1   14    7   55 o   46.084   0.5580   21.308   0.5133   21.088   0.7474   21.505   0.7061   45.854   0.8150   46.313   0.7623 -0.4591751 1.115959 
1 1 1   14    7   56 o   5.5396   1.6637  -0.0238   0.3271  -0.2151   0.4443   0.2025   0.4834   4.8202   2.1749   6.2589   2.5183 -1.438704 3.327432 
1 1 1   14    7   57 o   35.352   0.5417   12.527   0.3789   12.413   0.4996   12.681   0.5814   35.173   0.7102   35.531   0.8182 -0.3582115 1.083403 
1 1 1   14    7   58 o   32.940   0.6033   10.971   0.3593   11.048   0.4262   10.781   0.6679   33.184   0.6422   32.697   1.0214 0.4870872 1.206511 
1 1 1   14    7   59 o   27.719   0.5020   7.7026   0.2720   7.6359   0.3488   7.8061   0.4344   27.580   0.6323   27.858   0.7798 -0.2777290 1.003931 
1 1 1   14    7   60 o   6.9167   1.5069   0.5123   0.2247   0.5411   0.2787   0.4588   0.3797   7.0740   1.9208   6.7594   2.3226 0.3145576 3.013896 
1 1 1   14    7   61 o   5.6602   1.4266   0.3022   0.2008   0.3065   0.2578   0.2955   0.3201   5.5754   1.9137   5.7449   2.1162 -0.1695418 2.853185 
1 1 1   14    7   62 o   18.970   0.5019   3.7331   0.1812   4.0093   0.2291   3.2716   0.2961   19.964   0.5738   17.977   0.8236 1.986605 1.003731 
1 1 1   14    7   63 o   17.884   0.4434   3.1785   0.1511   3.0748   0.1857   3.3811   0.2597   17.481   0.5312   18.286   0.7100 -0.8054619 0.8867178 
1 1 1   14    7   64 o   12.976   0.5610   1.7584   0.1389   1.8806   0.1760   1.5564   0.2262   13.630   0.6456   12.322   0.9177 1.307073 1.122055 
1 1 1   14    7   65 o   3.6873   1.0850   0.0576   0.1300   0.0440   0.1682   0.0778   0.2051   3.4651   1.4492   3.9094   1.6152 -0.4442787 2.170036 
1 1 1   14    7   66 o   13.505   0.4102   1.8664   0.1028   1.8916   0.1246   1.8127   0.1818   13.688   0.4550   13.322   0.6825 0.3669586 0.8203017 
1 1 1   14    7   67 o   8.6459   0.6302   0.8048   0.1023   0.8628   0.1277   0.7013   0.1707   9.1648   0.6968   8.1270   1.0504 1.037794 1.260496 
1 1 1   14    7   68 o   16.319   0.2677   2.8531   0.0727   3.0058   0.0838   2.3868   0.1464   17.304   0.2421   15.334   0.4775 1.969652 0.5353454 
1 1 1   14    7   69 o   6.4147   0.6644   0.4421   0.0841   0.4410   0.1104   0.4435   0.1298   6.4433   0.8565   6.3861   1.0159 0.5716419E-01 1.328748 
1 1 1   14    7   70 o   3.7418   0.8686   0.1654   0.0749   0.1622   0.1118   0.1680   0.1009   3.7151   1.2606   3.7684   1.1952 -0.5326438E-01 1.737196 
1 1 1   14    7   71 o   2.8231   0.8442   0.0347   0.0857  -0.0369   0.1271   0.0946   0.1161   2.4990   1.1396   3.1472   1.2458 -0.6482229 1.688414 
1 1 1   14    7   72 o   4.3450   0.8639   0.2188   0.0718   0.2644   0.1395   0.2025   0.0837   4.5236   1.4000   4.1664   1.0126 0.3571820 1.727838 
1 1 1   14    7   73 o   2.6239   0.7990   0.0198   0.0708   0.0602   0.1268   0.0015   0.0854   2.9860   1.2539   2.2619   0.9906 0.7241070 1.597939 
1 1 1   14    7   74 o   2.7125   0.7550   0.0647   0.0555   0.0389   0.1141   0.0727   0.0635   2.7661   1.1767   2.6590   0.9463 0.1070647 1.509998 
1 1 1   14    7   75 o   4.6269   0.4489   0.1775   0.0361   0.3381   0.0791   0.1354   0.0405   5.6446   0.7009   3.6092   0.5610 2.035433 0.8978162 
1 1 1   14    7   76 o   5.2854   0.5549   0.3141   0.0540   0.2623   0.0865   0.3472   0.0692   4.8067   0.9334   5.7641   0.6003 -0.9573836 1.109838 
1 1 1   14    7   77 o   3.7228   0.7982   0.1670   0.0651   0.1422   0.1012   0.1846   0.0849   3.4890   1.1987   3.9567   1.0542 -0.4677374 1.596324 
1 1 1   14    7   78 o   2.3596   0.7694  -0.0429   0.0806  -0.0234   0.0978  -0.0843   0.1425   2.2606   1.0202   2.4585   1.1520 -0.1978464 1.538809 
1 1 1   14    8    0 o   47.021   3.1712   22.713   4.1466   22.713   4.1466   22.713   4.1466   47.021   4.4848   47.021   4.4848 0.000000 0.000000 
1 1 1   14    8    1 o  436.042   2.5299  1901.37   22.022  1910.38   32.183  1893.44   30.198  437.008   3.6822  435.075   3.4704 1.933075 5.059890 
1 1 1   14    8    2 o  158.019   1.7432  250.656   5.4333  243.986   8.3503  255.554   7.1551  156.187   2.6732  159.851   2.2380 -3.663666 3.486358 
1 1 1   14    8    3 o  453.672   2.5758  2059.18   23.262  2055.37   34.595  2062.32   31.429  453.282   3.8160  454.062   3.4608 -0.7797546 5.151646 
1 1 1   14    8    4 o   50.382   3.5157   25.373   3.5207   25.623   5.2926   25.175   4.7154   50.602   5.2296   50.162   4.7002 0.4405479 7.031420 
1 1 1   14    8    5 o  910.802   4.4607  8303.73   81.255  8285.76  114.619  8321.88  115.207  909.813   6.2990  911.791   6.3176 -1.978455 8.921348 
1 1 1   14    8    6 o  248.312   1.5771  616.992   7.8278  603.699   11.182  629.768   10.962  245.687   2.2756  250.937   2.1842 -5.249710 3.154237 
1 1 1   14    8    7 f  790.701   3.8895  6256.93   61.509  6251.42   86.891  6262.47   87.082  790.352   5.4970  791.050   5.5042 -0.6978760 7.779046 
1 1 1   14    8    8 o  187.978   1.7150  353.451   6.4465  355.580   9.0434  351.251   9.1920  188.554   2.3981  187.402   2.4525 1.151703 3.430075 
1 1 1   14    8    9 o  353.618   1.9064  1250.70   13.483  1250.55   19.058  1250.84   19.078  353.597   2.6949  353.639   2.6974 -0.4147339E-01 3.812887 
1 1 1   14    8   10 o  333.321   1.8274  1110.99   12.180  1099.59   17.028  1122.93   17.429  331.571   2.5678  335.071   2.6008 -3.500092 3.654827 
1 1 1   14    8   11 o  242.581   1.7681  588.553   8.5783  587.379   12.108  589.737   12.155  242.339   2.4981  242.824   2.5029 -0.4857483 3.536288 
1 1 1   14    8   12 f  674.717   3.3393  4554.44   45.055  4514.15   63.058  4596.47   64.399  671.671   4.6941  677.763   4.7508 -6.091980 6.678700 
1 1 1   14    8   13 o  381.742   2.2081  1457.06   16.759  1463.21   25.125  1452.14   22.495  382.461   3.2847  381.022   2.9519 1.438843 4.416241 
1 1 1   14    8   14 o  509.737   2.6302  2599.71   26.799  2588.81   38.509  2609.94   37.319  508.698   3.7850  510.777   3.6532 -2.078827 5.260445 
1 1 1   14    8   15 o  352.877   2.0244  1245.43   14.269  1247.52   20.715  1243.54   19.684  353.156   2.9328  352.597   2.7913 0.5588074 4.048740 
1 1 1   14    8   16 o  142.882   1.6231  204.234   4.6358  205.791   6.4662  202.588   6.6497  143.442   2.2540  142.321   2.3362 1.121445 3.246232 
1 1 1   14    8   17 f  493.896   2.7396  2443.08   26.975  2473.23   36.832  2408.20   39.615  497.196   3.7040  490.595   4.0375 6.601715 5.479122 
1 1 1   14    8   18 o  132.492   1.8557  177.152   4.7804  182.654   6.1365  168.658   7.6244  135.136   2.2705  129.847   2.9359 5.289368 3.711413 
1 1 1   14    8   19 o  231.205   1.8535  535.554   8.5024  541.619   11.365  527.844   12.814  232.698   2.4419  229.711   2.7892 2.987091 3.707070 
1 1 1   14    8   20 o  449.810   3.1126  2017.11   27.762  1966.75   36.720  2084.30   42.414  443.306   4.1416  456.315   4.6474 -13.00848 6.225109 
1 1 1   14    8   21 o  289.474   1.8896  838.464   10.926  834.070   15.842  842.450   15.088  288.748   2.7432  290.201   2.5995 -1.452576 3.779259 
1 1 1   14    8   22 o  370.940   2.3411  1376.65   17.366  1385.93   24.785  1367.70   24.339  372.167   3.3298  369.713   3.2916 2.453552 4.682114 
1 1 1   14    8   23 o  166.304   1.8224  276.463   6.0507  273.091   8.2906  280.307   8.8508  165.221   2.5089  167.387   2.6438 -2.165085 3.644786 
1 1 1   14    8   24 o  225.520   1.5505  508.290   6.9331  505.093   9.2051  512.479   10.540  224.707   2.0483  226.333   2.3283 -1.626434 3.101036 
1 1 1   14    8   25 o  343.263   2.1903  1178.87   15.031  1163.57   20.931  1195.16   21.601  340.967   3.0693  345.559   3.1255 -4.591919 4.380543 
1 1 1   14    8   26 o  224.818   1.5647  505.735   7.0323  503.677   10.089  507.680   9.8076  224.371   2.2482  225.265   2.1769 -0.8933716 3.129437 
1 1 1   14    8   27 f  230.381   1.4648  530.834   6.7450  526.645   9.3562  535.367   9.7326  229.437   2.0389  231.326   2.1037 -1.888855 2.929625 
1 1 1   14    8   28 o   83.825   1.3749   71.090   2.2664   75.371   3.0007   65.402   3.4582   86.801   1.7285   80.850   2.1386 5.951553 2.749787 
1 1 1   14    8   29 o   79.244   1.1939   62.783   1.8914   64.146   2.7213   61.510   2.6307   80.075   1.6992   78.413   1.6775 1.662071 2.387747 
1 1 1   14    8   30 o  204.096   1.2426  416.378   5.0581  411.915   6.8827  421.618   7.4583  202.911   1.6960  205.280   1.8166 -2.369080 2.485252 
1 1 1   14    8   31 o  124.583   0.9657  155.053   2.4030  151.514   3.2992  159.052   3.5069  123.072   1.3404  126.094   1.3906 -3.022606 1.931404 
1 1 1   14    8   32 o   47.952   1.3004   22.754   1.2387   20.912   1.6390   25.207   1.8915   45.715   1.7926   50.189   1.8843 -4.473549 2.600838 
1 1 1   14    8   33 o   73.878   0.9686   54.566   1.4306   56.040   2.0580   53.187   1.9900   74.843   1.3749   72.913   1.3646 1.929916 1.937135 
1 1 1   14    8   34 o   86.597   0.8640   74.955   1.4955   76.876   2.1610   73.189   2.0718   87.661   1.2326   85.533   1.2111 2.127205 1.728022 
1 1 1   14    8   35 o   57.250   0.9347   32.712   1.0649   32.025   1.4298   33.568   1.5960   56.577   1.2635   57.922   1.3777 -1.344341 1.869391 
1 1 1   14    8   36 o   71.868   0.8027   51.668   1.1514   51.612   1.5775   51.732   1.6843   71.827   1.0981   71.909   1.1712 -0.8173370E-01 1.605461 
1 1 1   14    8   37 o   63.584   0.7942   40.474   1.0089   41.089   1.4019   39.813   1.4531   64.086   1.0937   63.082   1.1518 1.004120 1.588345 
1 1 1   14    8   38 o  196.142   1.0784  385.229   4.2277  389.336   5.8918  380.869   6.0699  197.224   1.4937  195.060   1.5559 2.164261 2.156833 
1 1 1   14    8   39 o  105.992   0.7369  112.399   1.5621  113.487   2.2103  111.313   2.2080  106.504   1.0377  105.479   1.0466 1.025375 1.473834 
1 1 1   14    8   40 o   50.668   0.7537   25.691   0.7634   26.644   1.0825   24.748   1.0768   51.603   1.0489   49.732   1.0826 1.870937 1.507393 
1 1 1   14    8   41 o   68.279   0.6608   46.626   0.9022   45.445   1.2631   47.857   1.2891   67.396   0.9370   69.161   0.9320 -1.765030 1.321608 
1 1 1   14    8   42 o  104.227   0.7419  108.712   1.5449  108.770   2.1357  108.650   2.2375  104.258   1.0243  104.197   1.0737 0.6086731E-01 1.483873 
1 1 1   14    8   43 o   95.512   0.7909   91.264   1.5093   90.390   2.0837   92.228   2.1890   95.033   1.0963   95.991   1.1402 -0.9584351 1.581784 
1 1 1   14    8   44 o  108.672   0.7970  118.223   1.7319  118.517   2.4283  117.919   2.4709  108.810   1.1158  108.534   1.1383 0.2768631 1.594002 
1 1 1   14    8   45 o   38.905   1.0297   15.183   0.8003   15.670   1.1175   14.671   1.1466   39.548   1.4128   38.262   1.4983 1.286194 2.059388 
1 1 1   14    8   46 o   9.2153   2.5384   0.5229   0.6752   0.3823   0.9363   0.6753   0.9745   8.7758   3.5156   9.6548   3.6624 -0.8789730 5.076703 
1 1 1   14    8   47 o   33.514   1.0383   11.259   0.6956   11.200   0.9668   11.322   1.0016   33.424   1.4462   33.604   1.4903 -0.1797333 2.076648 
1 1 1   14    8   48 o   32.664   1.0174   10.708   0.6641   10.942   0.9271   10.462   0.9517   33.033   1.4034   32.295   1.4734 0.7370872 2.034774 
1 1 1   14    8   49 o   24.744   1.1775   6.1354   0.5820   5.8179   0.7998   6.4926   0.8484   24.065   1.6618   25.422   1.6687 -1.356638 2.354971 
1 1 1   14    8   50 o   30.607   0.9314   9.3807   0.5696   9.0179   0.7839   9.7863   0.8289   29.982   1.3074   31.232   1.3270 -1.249788 1.862826 
1 1 1   14    8   51 o   7.4996   2.0817   0.2340   0.4887   0.6789   0.6753  -0.2553   0.7082   8.7150   3.0871   6.2842   2.7934 2.430783 4.163383 
1 1 1   14    8   52 o   18.473   1.2501   3.4625   0.4591   3.7450   0.6349   3.1527   0.6648   19.278   1.6466   17.668   1.8813 1.610451 2.500144 
1 1 1   14    8   53 o   52.956   0.5546   28.113   0.5869   28.561   0.8185   27.639   0.8421   53.393   0.7665   52.520   0.8017 0.8730659 1.109162 
1 1 1   14    8   54 o   38.871   0.5977   15.156   0.4645   15.228   0.6503   15.080   0.6638   38.968   0.8344   38.775   0.8560 0.1927223 1.195355 
1 1 1   14    8   55 o   27.101   0.7730   7.3893   0.4190   7.2764   0.5924   7.5023   0.5926   26.893   1.1014   27.310   1.0850 -0.4165955 1.546064 
1 1 1   14    8   56 o   26.703   0.6878   7.2027   0.3625   7.3765   0.4790   6.9697   0.5546   27.095   0.8839   26.311   1.0540 0.7840939 1.375534 
1 1 1   14    8   57 o   24.897   0.6555   6.2360   0.3239   6.2158   0.4318   6.2620   0.4898   24.860   0.8684   24.933   0.9823 -0.7234764E-01 1.311065 
1 1 1   14    8   58 o   30.899   0.5984   9.6739   0.3415   9.7808   0.4118   9.4388   0.6108   31.213   0.6597   30.586   0.9986 0.6275787 1.196810 
1 1 1   14    8   59 o   16.218   0.7271   2.6797   0.2313   2.7602   0.3017   2.5651   0.3602   16.535   0.9122   15.900   1.1326 0.6352644 1.454280 
1 1 1   14    8   60 o   7.6229   1.3931   0.6456   0.2142   0.7178   0.2801   0.5440   0.3322   8.1494   1.7682   7.0964   2.1532 1.052920 2.786241 
1 1 1   14    8   61 o   18.480   0.5460   3.4746   0.1987   3.6097   0.2620   3.2919   0.3046   18.923   0.6923   18.036   0.8445 0.8872738 1.092044 
1 1 1   14    8   62 o   17.665   0.5009   3.1804   0.1714   3.2720   0.2187   3.0344   0.2760   18.022   0.6067   17.309   0.7972 0.7129822 1.001759 
1 1 1   14    8   63 o   25.585   0.3310   6.6393   0.1624   6.7863   0.2040   6.3848   0.2684   25.998   0.3924   25.173   0.5331 0.8241291 0.6619757 
1 1 1   14    8   64 f   10.189   0.7118   1.1002   0.1398   1.2013   0.1811   0.9511   0.2200   10.835   0.8356   9.5429   1.1525 1.292054 1.423540 
1 1 1   14    8   65 o   6.3075   1.0096   0.4489   0.1219   0.4609   0.1550   0.4295   0.1972   6.4934   1.2382   6.1216   1.5950 0.3718019 2.019192 
1 1 1   14    8   66 o   6.5591   0.9311   0.5211   0.1205   0.7534   0.1622   0.2355   0.1798   8.4822   0.9563   4.6360   1.5978 3.846149 1.862135 
1 1 1   14    8   67 o   7.0620   0.8098   0.5404   0.1053   0.5305   0.1294   0.5599   0.1813   7.1040   0.9107   7.0200   1.3393 0.8401442E-01 1.619654 
1 1 1   14    8   68 o   15.013   0.3536   2.3171   0.1050   2.4816   0.1418   2.1175   0.1562   15.633   0.4535   14.394   0.5426 1.239398 0.7072158 
1 1 1   14    8   69 o   10.363   0.4208   1.0404   0.0757   0.9738   0.0864   1.2602   0.1569   9.7741   0.4419   10.951   0.7163 -1.177032 0.8416693 
1 1 1   14    8   70 o   5.7895   0.6842   0.3718   0.0756   0.4078   0.1223   0.3494   0.0962   5.9175   1.0724   5.6616   0.8499 0.2559409 1.368326 
1 1 1   14    8   71 o   3.2141   0.9163   0.0757   0.0822   0.1688   0.1586   0.0415   0.0961   3.7931   1.4671   2.6351   1.0982 1.157988 1.832589 
1 1 1   14    8   72 o   3.6809   0.8248   0.1694   0.0682   0.1001   0.1357   0.1928   0.0789   3.2804   1.3283   4.0814   0.9782 -0.8010595 1.649616 
1 1 1   14    8   73 o   3.3230   0.7057   0.1259   0.0498   0.1347   0.0796   0.1202   0.0638   3.4026   1.0584   3.2433   0.9336 0.1593435 1.411358 
1 1 1   14    8   74 f   2.0443   0.6508  -0.0384   0.0568  -0.0844   0.0755   0.0217   0.0863   1.6847   0.8047   2.4039   1.0229 -0.7192091 1.301532 
1 1 1   14    8   75 o   5.2093   0.4356   0.2544   0.0259   0.3235   0.0903   0.2482   0.0271   5.4598   0.8273   4.9589   0.2731 0.5008745 0.8712525 
1 1 1   14    8   76 o   4.9299   0.5049   0.2531   0.0482   0.2802   0.0803   0.2379   0.0602   5.0996   0.7871   4.7601   0.6327 0.3394299 1.009849 
1 1 1   14    8   77 o   2.4173   0.6896   0.0410   0.0514   0.0430   0.0753   0.0393   0.0702   2.4584   0.9921   2.3762   0.9581 0.8222008E-01 1.379192 
1 1 1   14    9    0 o   73.122   2.1649   53.756   4.4605   53.756   4.4605   53.756   4.4605   73.122   3.0616   73.122   3.0616 0.000000 0.000000 
1 1 1   14    9    1 o  360.658   1.9402  1300.73   13.993  1286.02   19.585  1316.07   20.000  358.576   2.7309  362.740   2.7568 -4.164429 3.880472 
1 1 1   14    9    2 o  277.335   1.6345  769.117   9.0652  779.019   12.932  759.549   12.711  279.089   2.3167  275.580   2.3063 3.509521 3.269010 
1 1 1   14    9    3 o  265.586   1.6597  705.381   8.7859  704.506   11.940  706.415   12.975  265.407   2.2494  265.764   2.4410 -0.3563232 3.319386 
1 1 1   14    9    4 o  367.733   2.0163  1352.86   14.819  1344.04   21.310  1361.13   20.622  366.569   2.9067  368.896   2.7951 -2.326385 4.032551 
1 1 1   14    9    5 o  288.907   1.7524  834.472   10.123  821.032   14.116  848.702   14.525  286.513   2.4634  291.301   2.4931 -4.787323 3.504849 
1 1 1   14    9    6 o  146.064   1.5817  213.464   4.6070  212.187   6.7678  214.566   6.2892  145.656   2.3232  146.472   2.1469 -0.8158417 3.163303 
1 1 1   14    9    7 o  104.104   2.2067  109.272   4.5098  103.588   6.9867  113.332   5.9047  101.762   3.4329  106.446   2.7736 -4.684349 4.413305 
1 1 1   14    9    8 o  435.159   2.2505  1894.16   19.586  1893.94   27.679  1894.38   27.720  435.134   3.1805  435.184   3.1848 -0.5062866E-01 4.500997 
1 1 1   14    9    9 o  158.653   1.7028  251.534   5.3918  254.974   7.9071  248.544   7.3714  159.665   2.4761  157.641   2.3380 2.024750 3.405542 
1 1 1   14    9   10 o  550.233   2.7623  3028.64   30.396  3010.58   42.679  3047.22   43.300  548.570   3.8900  551.896   3.9228 -3.325806 5.524590 
1 1 1   14    9   11 o  301.032   1.8889  906.789   11.312  910.302   15.247  902.490   16.870  301.684   2.5271  300.380   2.8080 1.304016 3.777702 
1 1 1   14    9   12 f  306.699   2.0933  939.107   12.819  970.240   18.790  912.003   17.532  311.444   3.0165  301.955   2.9031 9.488373 4.186566 
1 1 1   14    9   13 o  269.776   1.5902  727.897   8.5797  732.497   12.153  723.327   12.114  270.625   2.2455  268.926   2.2522 1.699432 3.180347 
1 1 1   14    9   14 o  216.861   1.6405  469.828   7.1068  459.856   9.7753  481.008   10.350  214.424   2.2794  219.298   2.3599 -4.874573 3.280996 
1 1 1   14    9   15 o  227.049   1.5673  515.609   7.1171  513.655   10.070  517.559   10.060  226.619   2.2219  227.479   2.2111 -0.8596497 3.134618 
1 1 1   14    9   16 o   91.548   2.4032   86.446   4.1628   92.898   5.2274   75.262   6.8826   96.369   2.7122   86.727   3.9680 9.642754 4.806333 
1 1 1   14    9   17 o  292.936   2.0498  857.009   11.959  843.563   16.132  873.416   17.819  290.394   2.7775  295.478   3.0152 -5.084930 4.099548 
1 1 1   14    9   18 o  353.779   2.1404  1251.31   15.137  1227.66   21.010  1276.84   21.827  350.307   2.9988  357.251   3.0548 -6.944458 4.280703 
1 1 1   14    9   19 o  344.383   2.1047  1187.02   14.420  1191.44   19.442  1181.61   21.500  345.104   2.8168  343.661   3.1281 1.443329 4.209395 
1 1 1   14    9   20 o  351.973   2.2592  1240.10   15.804  1244.61   21.219  1234.48   23.685  352.703   3.0080  351.242   3.3716 1.460632 4.518384 
1 1 1   14    9   21 o  368.072   2.0927  1353.49   15.387  1395.44   22.423  1316.16   21.154  373.451   3.0021  362.693   2.9163 10.75803 4.185362 
1 1 1   14    9   22 o  231.464   1.5759  536.013   7.2942  545.639   10.304  526.346   10.327  233.548   2.2060  229.380   2.2510 4.167633 3.151788 
1 1 1   14    9   23 o  116.433   1.3863  135.646   3.2267  140.644   4.5686  130.672   4.5580  118.575   1.9265  114.292   1.9940 4.282455 2.772612 
1 1 1   14    9   24 o   78.709   1.8376   61.510   2.8279   59.794   3.6117   64.227   4.5460   77.307   2.3360   80.111   2.8373 -2.803894 3.675209 
1 1 1   14    9   25 o  197.122   1.3926  388.723   5.4901  392.006   7.7751  385.458   7.7533  197.952   1.9639  196.292   1.9750 1.660751 2.785187 
1 1 1   14    9   26 o  242.163   1.7126  587.094   8.2905  604.123   11.671  569.751   11.778  245.712   2.3750  238.613   2.4681 7.098389 3.425241 
1 1 1   14    9   27 o  214.019   1.4798  458.418   6.3197  460.082   8.6594  456.522   9.2440  214.439   2.0191  213.600   2.1639 0.8395233 2.959559 
1 1 1   14    9   28 o  140.059   1.1773  196.249   3.2963  196.189   4.7313  196.305   4.5951  140.038   1.6893  140.081   1.6402 -0.4328918E-01 2.354537 
1 1 1   14    9   29 o  112.986   1.3534  127.740   3.0577  124.636   4.3144  130.872   4.3342  111.606   1.9329  114.366   1.8949 -2.759285 2.706761 
1 1 1   14    9   30 o   80.732   1.0186   64.854   1.6314   62.616   2.1578   67.839   2.4926   79.117   1.3637   82.347   1.5135 -3.230309 2.037221 
1 1 1   14    9   31 f   54.119   1.1827   29.353   1.2751   29.880   1.7367   28.737   1.8781   54.648   1.5890   53.590   1.7523 1.058460 2.365431 
1 1 1   14    9   32 o  113.069   1.0289  128.105   2.2951  129.106   3.0146  126.724   3.5399  113.600   1.3268  112.537   1.5728 1.062752 2.057709 
1 1 1   14    9   33 o   65.468   1.2767   42.290   1.5334   41.401   1.8249   44.426   2.8284   64.325   1.4185   66.611   2.1231 -2.285919 2.553346 
1 1 1   14    9   34 o  135.254   0.8814  182.922   2.3828  180.196   3.3055  185.872   3.4380  134.206   1.2315  136.302   1.2612 -2.095734 1.762701 
1 1 1   14    9   35 o  110.174   0.8432  121.447   1.8574  121.178   2.6579  121.704   2.5968  110.054   1.2075  110.294   1.1772 -0.2398834 1.686414 
1 1 1   14    9   36 o  177.514   0.9944  315.233   3.5287  311.823   4.9055  318.891   5.0798  176.521   1.3895  178.507   1.4229 -1.986115 1.988770 
1 1 1   14    9   37 o   99.360   0.7776   98.671   1.5362   97.843   2.0596   99.709   2.3063   98.893   1.0413   99.826   1.1551 -0.9330521 1.555230 
1 1 1   14    9   38 o   41.199   0.9842   16.924   0.7987   16.627   1.0388   17.354   1.2493   40.761   1.2743   41.637   1.5002 -0.8758240 1.968354 
1 1 1   14    9   39 o  112.166   0.7437  125.758   1.6661  123.580   2.2896  128.208   2.4288  111.137   1.0301  113.196   1.0728 -2.059357 1.487316 
1 1 1   14    9   40 o   49.856   0.7438   24.772   0.7375   23.974   0.9856   25.786   1.1117   48.949   1.0068   50.762   1.0950 -1.812752 1.487527 
1 1 1   14    9   41 f   34.756   0.8811   12.117   0.6107   12.506   0.8417   11.684   0.8876   35.347   1.1905   34.164   1.2991 1.183590 1.762107 
1 1 1   14    9   42 o   52.808   0.6513   27.893   0.6877   28.634   0.9830   27.183   0.9626   53.494   0.9187   52.121   0.9234 1.373016 1.302595 
1 1 1   14    9   43 o   96.213   0.6466   92.630   1.2443   92.379   1.7522   92.884   1.7672   96.082   0.9118   96.344   0.9171 -0.2618637 1.293264 
1 1 1   14    9   44 o   89.423   0.6479   80.061   1.1528   80.364   1.5548   79.692   1.7181   89.615   0.8675   89.232   0.9627 0.3825836 1.295866 
1 1 1   14    9   45 o  101.328   0.7963  102.815   1.6120  102.864   2.2285  102.760   2.3347  101.357   1.0993  101.299   1.1524 0.5754089E-01 1.592649 
1 1 1   14    9   46 o   28.972   1.1969   8.4325   0.6927   8.7580   0.9688   8.0922   0.9907   29.547   1.6394   28.396   1.7444 1.151297 2.393888 
1 1 1   14    9   47 o   79.718   0.6854   63.638   1.0925   64.113   1.5341   63.149   1.5563   80.021   0.9586   79.415   0.9798 0.6060028 1.370751 
1 1 1   14    9   48 f   41.303   0.8160   17.056   0.6731   16.372   0.9218   17.837   0.9850   40.420   1.1403   42.187   1.1674 -1.767315 1.631924 
1 1 1   14    9   49 o   31.430   0.9262   9.9223   0.5809   10.126   0.8000   9.6949   0.8448   31.776   1.2588   31.085   1.3589 0.6913757 1.852351 
1 1 1   14    9   50 o   32.285   0.8613   10.491   0.5541   11.414   0.7781   9.5425   0.7891   33.735   1.1533   30.835   1.2796 2.899813 1.722644 
1 1 1   14    9   51 o   59.148   0.5914   35.050   0.6994   34.964   0.9761   35.140   1.0026   59.075   0.8261   59.221   0.8465 -0.1461296 1.182814 
1 1 1   14    9   52 o   29.377   0.8543   8.7060   0.4996   9.1852   0.6868   8.1677   0.7280   30.247   1.1354   28.508   1.2768 1.739382 1.708563 
1 1 1   14    9   53 o   35.021   0.7600   12.290   0.5295   12.586   0.7947   12.054   0.7100   35.393   1.1227   34.650   1.0245 0.7426338 1.519915 
1 1 1   14    9   54 f   46.173   0.5756   21.385   0.5301   21.356   0.7233   21.419   0.7793   46.144   0.7837   46.201   0.8434 -0.5692673E-01 1.151290 
1 1 1   14    9   55 o   18.510   1.0419   3.4582   0.3842   3.3518   0.5179   3.5885   0.5731   18.202   1.4226   18.818   1.5227 -0.6162090 2.083862 
1 1 1   14    9   56 o   15.957   0.9966   2.5832   0.3156   2.5867   0.4210   2.5786   0.4767   15.984   1.3169   15.930   1.4963 0.5361843E-01 1.993278 
1 1 1   14    9   57 o   32.111   0.5083   10.289   0.3234   9.8911   0.4257   10.833   0.4973   31.388   0.6781   32.833   0.7573 -1.444242 1.016538 
1 1 1   14    9   58 o   15.635   0.9020   2.4614   0.2682   2.4073   0.3300   2.5668   0.4604   15.423   1.0698   15.847   1.4526 -0.4236307 1.804034 
1 1 1   14    9   59 o   22.629   0.5224   5.1798   0.2345   5.3495   0.3153   4.9699   0.3508   23.058   0.6837   22.201   0.7900 0.8560791 1.044788 
1 1 1   14    9   60 f   7.0047   1.3538   0.5190   0.1978   0.3765   0.2637   0.7022   0.2990   6.0015   1.9345   8.0078   1.8944 -2.006229 2.707594 
1 1 1   14    9   61 o   11.071   0.8038   1.2537   0.1760   1.2416   0.2321   1.2700   0.2702   11.027   1.0523   11.114   1.2154 -0.8683014E-01 1.607651 
1 1 1   14    9   62 o   4.1305   1.2018   0.0670   0.1645   0.1569   0.2211  -0.0443   0.2462   4.4887   1.7331   3.7724   1.6656 0.7163258 2.403692 
1 1 1   14    9   63 o   6.3241   1.1890   0.4435   0.1513   0.4044   0.1971   0.4996   0.2361   6.0127   1.6073   6.6354   1.7527 -0.6226807 2.378097 
1 1 1   14    9   64 o   13.116   0.5222   1.8077   0.1317   1.9953   0.1706   1.5308   0.2073   14.027   0.6083   12.205   0.8490 1.821310 1.044430 
1 1 1   14    9   65 o   15.947   0.3952   2.6083   0.1198   2.6735   0.1492   2.4898   0.2012   16.269   0.4585   15.625   0.6439 0.6444321 0.7904147 
1 1 1   14    9   66 o   3.3077   1.0190   0.0110   0.1249   0.0141   0.1630   0.0067   0.1944   3.2005   1.3851   3.4149   1.4951 -0.2144396 2.038097 
1 1 1   14    9   67 o   3.4804   0.9944   0.0785   0.1117   0.1502   0.1496  -0.0116   0.1677   3.8687   1.4428   3.0920   1.3688 0.7766571 1.988763 
1 1 1   14    9   68 o   9.7780   0.4796   0.9646   0.0868   1.0767   0.1591   0.9172   0.1036   10.104   0.7874   9.4525   0.5478 0.6510620 0.9592474 
1 1 1   14    9   69 o   2.4762   0.8104  -0.0757   0.0951  -0.0066   0.1418  -0.1322   0.1283   2.7760   1.2416   2.1765   1.0418 0.5995092 1.620752 
1 1 1   14    9   70 o   3.8067   0.8520   0.1749   0.0723   0.1777   0.1091   0.1726   0.0966   3.8236   1.2451   3.7897   1.1633 0.3384352E-01 1.703943 
1 1 1   14    9   71 o   3.0857   0.7940   0.0984   0.0640   0.1330   0.0951   0.0698   0.0865   3.3943   1.1628   2.7771   1.0815 0.6171710 1.588007 
1 1 1   14    9   72 o   4.1253   0.6657   0.1929   0.0540   0.2430   0.0800   0.1508   0.0733   4.6458   0.8924   3.6048   0.9881 1.041083 1.331462 
1 1 1   14    9   73 o   4.7195   0.6303   0.2410   0.0555   0.2145   0.0689   0.2899   0.0936   4.3979   0.8141   5.0411   0.9626 -0.6431580 1.260673 
1 1 1   14    9   74 o   3.8962   0.6581   0.1390   0.0408   0.2424   0.1000   0.1184   0.0447   4.5068   1.1142   3.2856   0.7006 1.221265 1.316189 
1 1 1   14    9   75 o   2.5245   0.7298   0.0432   0.0581   0.0269   0.0922   0.0540   0.0748   2.4988   1.0604   2.5502   1.0031 -0.5143666E-01 1.459637 
1 1 1   14    9   76 o   1.6179   0.5478  -0.0847   0.0503  -0.0826   0.0713  -0.0867   0.0710   1.6287   0.7789   1.6071   0.7706 0.2163970E-01 1.095694 
1 1 1   14    9   77 o   3.3929   0.7198   0.1300   0.0552   0.0797   0.0766   0.1842   0.0795   2.8080   1.0355   3.9777   1.0001 -1.169662 1.439595 
1 1 1   14   10    0 o  569.427   2.8604  3243.70   46.064  3243.70   46.064  3243.70   46.064  569.427   4.0452  569.427   4.0452 0.000000 0.000000 
1 1 1   14   10    1 o  226.899   1.8438  514.443   8.3309  520.078   12.402  509.810   11.246  228.028   2.7195  225.770   2.4905 2.258347 3.687581 
1 1 1   14   10    2 o  340.971   1.8681  1162.81   12.739  1166.85   18.082  1158.83   17.951  341.558   2.6471  340.383   2.6368 1.175262 3.736273 
1 1 1   14   10    3 o  129.465   1.5001  167.636   3.8838  167.378   5.5274  167.887   5.4584  129.366   2.1363  129.563   2.1065 -0.1969604 3.000182 
1 1 1   14   10    4 o  256.543   1.7278  658.029   8.7977  660.059   13.296  656.448   11.734  256.892   2.5878  256.193   2.2900 0.6983948 3.455569 
1 1 1   14   10    5 o   70.121   2.2604   49.296   3.1619   45.636   4.4998   52.865   4.4439   67.544   3.3310   72.699   3.0564 -5.155022 4.520739 
1 1 1   14   10    6 o  211.249   1.5914  446.308   6.7235  441.035   9.4761  451.654   9.5411  209.993   2.2563  212.506   2.2449 -2.513260 3.182832 
1 1 1   14   10    7 o  195.879   1.5210  383.567   5.9557  388.859   8.5818  378.651   8.2720  197.181   2.1761  194.576   2.1257 2.604736 3.042030 
1 1 1   14   10    8 o  113.670   1.6419  129.166   3.7235  130.121   5.4703  128.341   5.0827  114.061   2.3980  113.279   2.2434 0.7815704 3.283793 
1 1 1   14   10    9 o  295.686   1.6811  874.430   9.9413  870.309   14.005  878.616   14.113  294.983   2.3739  296.388   2.3809 -1.404358 3.362192 
1 1 1   14   10   10 o  142.797   2.0170  202.726   5.5673  199.249   6.9946  208.739   9.1967  141.141   2.4779  144.454   3.1833 -3.312744 4.033979 
1 1 1   14   10   11 o  361.930   2.2157  1310.23   16.038  1297.87   22.524  1322.95   22.841  360.198   3.1266  363.661   3.1404 -3.462524 4.431409 
1 1 1   14   10   12 o  463.707   2.9071  2150.66   26.718  2158.42   40.634  2144.75   35.462  464.424   4.3747  462.989   3.8297 1.434967 5.814188 
1 1 1   14   10   13 o  466.950   2.7346  2181.51   25.536  2194.16   36.429  2169.28   35.805  468.279   3.8896  465.620   3.8449 2.659088 5.469218 
1 1 1   14   10   14 o  190.570   1.6410  362.769   6.2477  373.186   9.0915  353.448   8.6002  193.158   2.3534  187.981   2.2875 5.176208 3.281949 
1 1 1   14   10   15 o  257.583   1.8001  663.736   9.2463  664.335   12.605  663.038   13.604  257.712   2.4456  257.455   2.6420 0.2573853 3.600190 
1 1 1   14   10   16 o  117.220   1.7576  136.720   4.1091  147.863   6.0904  127.410   5.5671  121.580   2.5047  112.859   2.4664 8.721207 3.515194 
1 1 1   14   10   17 o  231.503   1.6325  536.079   7.5578  535.737   10.607  536.431   10.772  231.429   2.2915  231.577   2.3258 -0.1487427 3.265049 
1 1 1   14   10   18 o  333.935   1.9693  1115.44   13.150  1107.00   18.401  1124.26   18.799  332.644   2.7659  335.225   2.8039 -2.580780 3.938543 
1 1 1   14   10   19 o  191.197   1.7121  365.881   6.4967  364.224   9.8035  367.178   8.6751  190.807   2.5690  191.588   2.2640 -0.7812347 3.424222 
1 1 1   14   10   20 o  179.532   1.4983  321.580   5.3166  317.050   6.9797  327.842   8.2057  178.034   1.9602  181.030   2.2664 -2.996002 2.996502 
1 1 1   14   10   21 o  234.627   1.4350  550.730   6.7326  553.003   9.4465  548.383   9.5978  235.120   2.0089  234.134   2.0496 0.9860077 2.869955 
1 1 1   14   10   22 o   66.883   1.9388   44.578   2.5872   47.495   3.8248   42.117   3.5128   68.892   2.7759   64.875   2.7073 4.016396 3.877552 
1 1 1   14   10   23 o  261.633   1.5051  684.505   7.8713  675.692   10.921  694.032   11.355  259.883   2.1012  263.383   2.1556 -3.500275 3.010209 
1 1 1   14   10   24 o   64.476   1.5331   41.426   1.9697   39.789   2.6531   43.437   2.9399   63.064   2.1035   65.889   2.2310 -2.825050 3.066294 
1 1 1   14   10   25 o  211.704   1.3053  448.667   5.4947  451.155   7.3953  445.600   8.2098  212.365   1.7412  211.044   1.9450 1.320923 2.610531 
1 1 1   14   10   26 o   89.244   1.3985   80.492   2.4308   75.977   3.8491   83.487   3.1352   87.135   2.2087   91.352   1.7160 -4.216919 2.796922 
1 1 1   14   10   27 o  130.096   1.0621  169.292   2.7626  168.651   3.8544  169.969   3.9615  129.843   1.4842  130.348   1.5196 -0.5052490 2.124185 
1 1 1   14   10   28 o  161.902   1.0898  261.976   3.5255  256.779   4.8629  267.734   5.1187  160.212   1.5176  163.592   1.5645 -3.379913 2.179631 
1 1 1   14   10   29 o  172.423   1.1126  297.238   3.8339  292.468   5.3046  302.455   5.5475  170.977   1.5513  173.869   1.5953 -2.892273 2.225179 
1 1 1   14   10   30 o  105.502   1.0566  111.291   2.2221  112.239   3.2849  110.491   3.0171  105.914   1.5508  105.090   1.4355 0.8239975 2.113163 
1 1 1   14   10   31 o  192.951   1.1900  372.621   4.5897  371.092   6.5923  374.060   6.3940  192.564   1.7117  193.337   1.6536 -0.7733307 2.379977 
1 1 1   14   10   32 o  134.273   0.9684  180.133   2.5974  175.606   3.5684  185.235   3.7881  132.482   1.3467  136.063   1.3920 -3.581329 1.936863 
1 1 1   14   10   33 o   32.758   1.5263   10.939   0.9809   12.128   1.3150   9.4476   1.4728   34.806   1.8890   30.710   2.3980 4.096605 3.052659 
1 1 1   14   10   34 o  101.736   0.8140  103.480   1.6532  102.441   2.2658  104.663   2.4177  101.192   1.1196  102.281   1.1819 -1.088837 1.627963 
1 1 1   14   10   35 o   49.696   0.9825   24.742   0.9724   25.019   1.3200   24.414   1.4380   50.002   1.3199   49.390   1.4558 0.6114159 1.965048 
1 1 1   14   10   36 f  108.214   0.7772  117.157   1.6814  116.923   2.3442  117.405   2.4131  108.104   1.0843  108.325   1.1138 -0.2210464 1.554422 
1 1 1   14   10   37 o   71.450   0.7551   51.142   1.0772   52.451   1.4937   49.723   1.5550   72.405   1.0315   70.495   1.1029 1.910049 1.510118 
1 1 1   14   10   38 o   69.454   0.7637   48.168   1.0595   50.256   1.5458   46.318   1.4550   70.870   1.0906   68.038   1.0693 2.832130 1.527333 
1 1 1   14   10   39 o   73.267   0.6961   53.763   1.0188   55.076   1.4182   52.364   1.4645   74.193   0.9557   72.341   1.0122 1.851822 1.392101 
1 1 1   14   10   40 o   47.436   0.7520   22.282   0.7072   20.854   0.9294   24.246   1.0900   45.651   1.0180   49.221   1.1073 -3.569820 1.504076 
1 1 1   14   10   41 o   72.596   0.7010   52.691   1.0165   53.658   1.4803   51.827   1.3983   73.225   1.0108   71.967   0.9715 1.258331 1.401981 
1 1 1   14   10   42 o  109.099   0.6884  119.044   1.5009  117.318   2.0769  120.930   2.1715  108.273   0.9591  109.925   0.9877 -1.651825 1.376750 
1 1 1   14   10   43 o   86.316   0.6188   74.537   1.0675   74.001   1.4807   75.117   1.5405   85.994   0.8609   86.638   0.8891 -0.6438522 1.237585 
1 1 1   14   10   44 o   36.200   0.6896   13.110   0.4991   13.564   0.7151   12.678   0.6969   36.811   0.9713   35.589   0.9790 1.221828 1.379146 
1 1 1   14   10   45 f   10.069   2.0031   1.0162   0.4308   1.4119   0.6391   0.6867   0.5832   11.599   2.7860   8.5388   2.8790 3.059794 4.006266 
1 1 1   14   10   46 o   44.689   0.8658   20.004   0.7695   19.942   1.0343   20.080   1.1517   44.616   1.1591   44.762   1.2865 -0.1451836 1.731576 
1 1 1   14   10   47 o   22.566   1.3757   5.1437   0.6182   5.4322   0.8522   4.8233   0.8981   23.245   1.8332   21.888   2.0516 1.356176 2.751333 
1 1 1   14   10   48 o   50.087   0.7057   25.116   0.7058   24.864   0.9690   25.400   1.0301   49.822   0.9725   50.351   1.0229 -0.5293198 1.411434 
1 1 1   14   10   49 o   49.599   0.6976   24.652   0.6920   24.765   0.9788   24.539   0.9786   49.712   0.9845   49.485   0.9887 0.2278061 1.395273 
1 1 1   14   10   50 o   81.880   0.6530   67.140   1.0674   66.322   1.4621   68.074   1.5620   81.351   0.8986   82.409   0.9477 -1.057495 1.306027 
1 1 1   14   10   51 o   68.917   0.6407   47.699   0.8770   48.384   1.1779   46.848   1.3135   69.483   0.8476   68.350   0.9609 1.132904 1.281318 
1 1 1   14   10   52 o   16.980   1.4721   2.9301   0.4976   2.9078   0.7385   2.9487   0.6734   16.908   2.1840   17.052   1.9745 -0.1447639 2.944190 
1 1 1   14   10   53 o   15.221   1.3444   2.3185   0.4024   1.7882   0.5365   2.9999   0.6082   13.246   2.0252   17.195   1.7686 -3.948872 2.688815 
1 1 1   14   10   54 o   7.9671   1.8652   0.6020   0.3519   0.3962   0.4734   0.8561   0.5260   6.9246   2.5695   9.0095   2.7043 -2.084970 3.730378 
1 1 1   14   10   55 o   22.416   0.8198   5.0203   0.3655   4.6014   0.4862   5.5643   0.5541   21.356   1.1384   23.476   1.1801 -2.120672 1.639694 
1 1 1   14   10   56 o   55.767   0.4528   31.193   0.5045   30.958   0.6970   31.453   0.7312   55.550   0.6273   55.985   0.6531 -0.4348526 0.9055598 
1 1 1   14   10   57 o   25.206   0.5500   6.3947   0.2755   6.4224   0.3702   6.3601   0.4127   25.276   0.7323   25.136   0.8209 0.1398239 1.099998 
1 1 1   14   10   58 o   11.271   1.2240   1.3553   0.2512   1.3961   0.3092   1.2761   0.4310   11.687   1.3226   10.854   2.0599 0.8325233 2.447938 
1 1 1   14   10   59 o   13.944   0.7626   1.9735   0.2115   1.9375   0.2837   2.0187   0.3174   13.812   1.0270   14.076   1.1276 -0.2643633 1.525203 
1 1 1   14   10   60 o   3.9152   1.2299  -0.0893   0.1934  -0.1673   0.2592   0.0086   0.2903   3.5109   1.6114   4.3195   1.8585 -0.8085630 2.459812 
1 1 1   14   10   61 f   30.419   0.3488   9.3154   0.2114   9.4622   0.2879   9.1438   0.3114   30.687   0.4692   30.151   0.5164 0.5358200 0.6976886 
1 1 1   14   10   62 o   8.0685   1.0866   0.7314   0.1678   0.8787   0.2256   0.5493   0.2509   9.1737   1.2297   6.9633   1.7918 2.210454 2.173189 
1 1 1   14   10   63 o   14.639   0.5121   2.1938   0.1478   2.2540   0.1952   2.1128   0.2264   14.900   0.6550   14.378   0.7873 0.5220728 1.024145 
1 1 1   14   10   64 o   4.0212   1.1337   0.0762   0.1460  -0.0647   0.1979   0.2443   0.2161   3.2131   1.4506   4.8293   1.7427 -1.616166 2.267458 
1 1 1   14   10   65 o   10.301   0.5626   1.1006   0.1121   1.1097   0.1420   1.0855   0.1825   10.403   0.6824   10.199   0.8946 0.2040987 1.125155 
1 1 1   14   10   66 o   5.0582   0.9561   0.3097   0.1048   0.4071   0.1366   0.1703   0.1634   6.0390   1.1729   4.0774   1.5101 1.961588 1.912132 
1 1 1   14   10   67 f   3.7689   1.0132   0.1375   0.1107   0.0420   0.1735   0.2031   0.1438   3.3374   1.4364   4.2003   1.4294 -0.8628662 2.026397 
1 1 1   14   10   68 o   5.8260   0.7606   0.3881   0.0856   0.4900   0.1227   0.2913   0.1195   6.7122   0.9137   4.9398   1.2162 1.772459 1.521151 
1 1 1   14   10   69 o   3.2229   0.8811   0.1051   0.0807   0.1235   0.1173   0.0885   0.1112   3.3685   1.2728   3.0774   1.2187 0.2910795 1.762139 
1 1 1   14   10   70 o   5.5327   0.6767   0.3129   0.0699   0.4627   0.1249   0.2445   0.0843   6.4346   0.9703   4.6308   0.9434 1.803881 1.353314 
1 1 1   14   10   71 o   4.8688   0.5929   0.2444   0.0540   0.4237   0.0875   0.1344   0.0686   6.3229   0.6922   3.4147   0.9627 2.908211 1.185717 
1 1 1   14   10   72 o   6.5196   0.3320   0.3600   0.0325   0.5654   0.0865   0.3261   0.0351   7.3622   0.5875   5.6770   0.3094 1.685179 0.6639908 
1 1 1   14   10   73 o   3.5013   0.7555   0.1441   0.0618   0.1981   0.0834   0.0782   0.0921   4.1182   1.0168   2.8844   1.1177 1.233766 1.511037 
1 1 1   14   10   74 o   2.7182   0.7628   0.0539   0.0615   0.0986   0.0974   0.0243   0.0793   3.0873   1.1615   2.3492   0.9893 0.7381027 1.525668 
1 1 1   14   10   75 o   2.2306   0.6754  -0.0003   0.0575  -0.0691   0.0874   0.0522   0.0763   1.9148   0.8981   2.5464   1.0091 -0.6315798 1.350866 
1 1 1   14   10   76 o   3.0731   0.6857   0.0999   0.0475   0.1462   0.0749   0.0688   0.0614   3.5446   1.0082   2.6015   0.9297 0.9430928 1.371419 
1 1 1   14   11    0 o  374.401   2.3181  1402.33   24.543  1402.33   24.543  1402.33   24.543  374.401   3.2782  374.401   3.2782 0.000000 0.000000 
1 1 1   14   11    1 o  455.776   2.3439  2077.66   21.362  2057.02   29.886  2099.21   30.546  453.464   3.2953  458.089   3.3341 -4.624512 4.687758 
1 1 1   14   11    2 o  451.828   2.7565  2042.52   24.877  2042.10   36.106  2042.89   34.325  451.778   3.9959  451.877   3.7981 -0.9838867E-01 5.512969 
1 1 1   14   11    3 o  360.804   2.0192  1301.93   14.569  1289.02   20.412  1315.35   20.801  358.981   2.8431  362.628   2.8681 -3.646698 4.038448 
1 1 1   14   11    4 f  413.020   2.2494  1706.31   18.580  1696.51   26.090  1716.38   26.465  411.818   3.1677  414.221   3.1946 -2.403473 4.498838 
1 1 1   14   11    5 o  437.505   2.5310  1915.79   22.128  1892.46   31.846  1937.58   30.769  434.924   3.6611  440.087   3.4958 -5.163116 5.062044 
1 1 1   14   11    6 o  166.596   1.6365  278.152   5.3598  274.533   8.3616  280.676   6.9831  165.672   2.5235  167.521   2.0842 -1.849289 3.272958 
1 1 1   14   11    7 o  452.046   2.6706  2044.24   24.142  2024.94   33.863  2064.19   34.429  449.878   3.7636  454.214   3.7899 -4.336578 5.341146 
1 1 1   14   11    8 o  151.609   1.6072  229.935   4.8710  228.637   6.9881  231.162   6.7933  151.192   2.3110  152.026   2.2343 -0.8335419 3.214449 
1 1 1   14   11    9 o  119.815   1.6974  143.579   4.0674  145.275   5.7788  141.913   5.7259  120.517   2.3975  119.114   2.4036 1.402817 3.394877 
1 1 1   14   11   10 o  224.269   1.7133  503.127   7.6810  504.251   10.698  501.931   11.035  224.529   2.3823  224.010   2.4631 0.5188751 3.426675 
1 1 1   14   11   11 o  105.081   1.8860  110.557   3.9593  107.599   5.6830  113.347   5.5192  103.713   2.7398  106.449   2.5924 -2.736053 3.771908 
1 1 1   14   11   12 o  170.833   1.4826  291.791   5.0624  288.987   7.0217  294.828   7.3054  169.979   2.0654  171.688   2.1275 -1.708191 2.965209 
1 1 1   14   11   13 o  141.109   1.8977  199.325   5.3520  205.530   7.5158  192.942   7.6230  143.339   2.6217  138.878   2.7445 4.461227 3.795439 
1 1 1   14   11   14 o  219.119   1.6110  480.061   7.0584  492.718   10.097  467.962   9.8713  221.943   2.2746  216.295   2.2819 5.647476 3.221947 
1 1 1   14   11   15 o   93.112   2.0523   86.669   3.8196   88.649   5.5192   84.848   5.2914   94.132   2.9317   92.092   2.8729 2.039597 4.104652 
1 1 1   14   11   16 o  385.507   2.1983  1486.60   16.864  1491.26   25.161  1482.79   22.724  386.045   3.2588  384.969   2.9514 1.075897 4.396632 
1 1 1   14   11   17 o  132.704   1.4436  176.097   3.8302  169.663   5.3687  182.766   5.4659  130.236   2.0611  135.172   2.0218 -4.936050 2.887236 
1 1 1   14   11   18 o   92.537   1.4580   85.486   2.6914   83.386   3.6585   87.964   3.9735   91.302   2.0035   93.773   2.1187 -2.470795 2.915954 
1 1 1   14   11   19 o  255.114   1.5108  651.053   7.7072  648.968   10.791  653.224   11.011  254.698   2.1184  255.530   2.1546 -0.8321381 3.021619 
1 1 1   14   11   20 o  218.986   1.3172  479.742   5.7684  482.299   8.1123  477.127   8.2039  219.577   1.8473  218.395   1.8782 1.181808 2.634410 
1 1 1   14   11   21 o  159.153   1.4071  253.367   4.4630  253.004   6.0611  253.796   6.5962  159.032   1.9056  159.275   2.0707 -0.2435455 2.814103 
1 1 1   14   11   22 o  222.398   1.4183  494.733   6.3078  500.836   9.0015  488.845   8.8419  223.745   2.0115  221.051   2.0000 2.694122 2.836584 
1 1 1   14   11   23 o  229.416   1.3329  526.518   6.1079  526.044   8.4280  527.041   8.8644  229.310   1.8377  229.522   1.9310 -0.2122498 2.665713 
1 1 1   14   11   24 o  131.851   1.0910  174.169   2.8700  178.257   3.9512  169.603   4.1757  133.493   1.4799  130.209   1.6035 3.284119 2.182041 
1 1 1   14   11   25 o  213.840   1.2847  457.501   5.4943  456.840   7.7369  458.175   7.8037  213.684   1.8104  213.996   1.8233 -0.3112793 2.569424 
1 1 1   14   11   26 f   72.676   1.2441   52.841   1.8078   52.635   2.5256   53.058   2.5888   72.531   1.7410   72.821   1.7775 -0.2900467 2.488127 
1 1 1   14   11   27 f   56.842   1.3277   32.393   1.5041   33.166   2.0575   31.506   2.2042   57.573   1.7869   56.110   1.9641 1.462582 2.655319 
1 1 1   14   11   28 o  103.682   0.9472  107.531   1.9635  107.248   2.7376  107.831   2.8177  103.541   1.3220  103.822   1.3570 -0.2801056 1.894485 
1 1 1   14   11   29 o  148.244   1.1050  219.580   3.2627  223.270   4.8577  216.548   4.4039  149.374   1.6260  147.115   1.4968 2.258377 2.210026 
1 1 1   14   11   30 o  118.709   0.9446  140.983   2.2426  142.376   3.1795  139.605   3.1637  119.293   1.3327  118.125   1.3391 1.167122 1.889233 
1 1 1   14   11   31 o   59.007   1.1166   34.849   1.3176   35.497   1.8610   34.197   1.8657   59.557   1.5623   58.457   1.5958 1.100883 2.233233 
1 1 1   14   11   32 o   16.224   3.0410   2.6985   0.9858   2.5201   1.2652   2.9741   1.5727   15.544   4.0351   16.904   4.5506 -1.359259 6.081963 
1 1 1   14   11   33 o   58.967   1.0584   34.822   1.2474   35.859   1.7518   33.755   1.7766   59.859   1.4632   58.075   1.5295 1.784359 2.116734 
1 1 1   14   11   34 o   25.902   2.0280   6.6812   1.0428   6.3464   1.3793   7.1277   1.5932   25.154   2.7417   26.650   2.9890 -1.495886 4.055992 
1 1 1   14   11   35 o   52.940   1.0525   27.992   1.1131   29.478   1.6206   26.665   1.5315   54.267   1.4931   51.613   1.4837 2.654335 2.104942 
1 1 1   14   11   36 o   10.050   2.7053   0.6706   0.7454   0.4737   0.9735   0.9497   1.1590   9.1663   3.6137   10.934   4.0269 -1.767467 5.410620 
1 1 1   14   11   37 f   32.441   1.1702   10.603   0.7471   10.923   0.9815   10.162   1.1519   33.031   1.4858   31.851   1.8083 1.179800 2.340398 
1 1 1   14   11   38 o   74.324   0.7019   55.013   1.0365   53.142   1.3787   57.445   1.5718   72.879   0.9459   75.768   1.0372 -2.889282 1.403748 
1 1 1   14   11   39 o   73.762   0.7046   54.194   1.0240   53.038   1.3313   55.868   1.6025   72.808   0.9143   74.717   1.0724 -1.909615 1.409195 
1 1 1   14   11   40 o   35.796   0.8958   12.594   0.6301   11.663   0.8068   14.050   1.0088   34.133   1.1818   37.459   1.3465 -3.325859 1.791576 
1 1 1   14   11   41 o   64.787   0.6391   41.815   0.8221   40.532   1.0914   43.497   1.2499   63.645   0.8574   65.928   0.9479 -2.282883 1.278131 
1 1 1   14   11   42 o   47.502   0.6651   22.630   0.6291   23.143   0.8566   22.029   0.9270   48.089   0.8906   46.914   0.9880 1.174908 1.330178 
1 1 1   14   11   43 f   39.431   0.6856   15.624   0.5365   16.105   0.7220   15.031   0.8018   40.114   0.8999   38.748   1.0346 1.366096 1.371213 
1 1 1   14   11   44 o   32.541   0.7801   10.601   0.5074   10.072   0.7107   11.151   0.7245   31.713   1.1206   33.370   1.0856 -1.656742 1.560188 
1 1 1   14   11   45 o   32.995   0.6801   10.902   0.4486   10.981   0.6283   10.820   0.6408   33.117   0.9486   32.873   0.9747 0.2444878 1.360106 
1 1 1   14   11   46 o   23.246   0.8659   5.4225   0.4017   5.3199   0.5841   5.5146   0.5533   23.035   1.2679   23.457   1.1795 -0.4218960 1.731702 
1 1 1   14   11   47 f   19.352   1.6447   3.7639   0.6349   3.4228   0.8678   4.1567   0.9313   18.410   2.3570   20.293   2.2945 -1.883013 3.289381 
1 1 1   14   11   48 o   9.5667   2.3664   0.8353   0.5645   1.0276   0.7623   0.6018   0.8398   10.157   3.2909   8.9759   3.4014 1.181514 4.732866 
1 1 1   14   11   49 f   30.728   0.9450   9.5307   0.5760   9.8811   0.7753   9.0990   0.8605   31.372   1.2357   30.084   1.4302 1.287506 1.890051 
1 1 1   14   11   50 o   35.415   0.7741   12.643   0.5449   13.179   0.7403   12.008   0.8049   36.247   1.0211   34.583   1.1638 1.664272 1.548240 
1 1 1   14   11   51 o   14.825   1.6416   2.2335   0.4855   2.3170   0.7175   2.1630   0.6593   15.073   2.3800   14.577   2.2616 0.4959249 3.283156 
1 1 1   14   11   52 o   32.683   0.7057   10.772   0.4594   11.448   0.6361   10.035   0.6643   33.767   0.9419   31.598   1.0511 2.168955 1.411432 
1 1 1   14   11   53 o   8.2953   1.8914   0.7005   0.3602   0.8083   0.4942   0.5785   0.5261   8.7660   2.6194   7.8246   2.7292 0.9414077 3.782844 
1 1 1   14   11   54 o   28.164   0.6820   8.0083   0.3810   8.2148   0.5113   7.7503   0.5714   28.586   0.8943   27.742   1.0299 0.8438377 1.363934 
1 1 1   14   11   55 o   25.492   0.6665   6.5531   0.3394   6.2557   0.4842   6.8403   0.4758   24.918   0.9716   26.067   0.9126 -1.149805 1.333012 
1 1 1   14   11   56 o   13.137   1.0536   1.7545   0.2744   1.4572   0.3755   2.0953   0.4020   11.932   1.5736   14.342   1.4014 -2.410078 2.107133 
1 1 1   14   11   57 o   16.750   0.7445   2.8500   0.2479   2.9110   0.3347   2.7759   0.3689   16.962   0.9866   16.538   1.1152 0.4248600 1.488963 
1 1 1   14   11   58 o   12.741   1.0899   1.6206   0.2693   1.4577   0.3353   1.9163   0.4518   11.906   1.4083   13.577   1.6638 -1.670769 2.179782 
1 1 1   14   11   59 o   24.047   0.4881   5.8474   0.2340   6.1750   0.3252   5.4956   0.3370   24.757   0.6569   23.338   0.7221 1.419533 0.9761725 
1 1 1   14   11   60 o   8.7894   1.1437   0.8405   0.1940   0.9610   0.2650   0.7013   0.2847   9.6164   1.3779   7.9625   1.8259 1.653914 2.287431 
1 1 1   14   11   61 o   11.181   0.7368   1.2785   0.1642   1.1655   0.2222   1.4146   0.2438   10.639   1.0441   11.723   1.0397 -1.083659 1.473505 
1 1 1   14   11   62 o   10.604   0.6999   1.1653   0.1471   1.1938   0.1969   1.1294   0.2212   10.776   0.9138   10.432   1.0604 0.3438330 1.399808 
1 1 1   14   11   63 o   5.9189   1.1190   0.3961   0.1362   0.3199   0.1854   0.4852   0.2006   5.3137   1.6079   6.5241   1.5567 -1.210396 2.237993 
1 1 1   14   11   64 o   8.8152   0.7080   0.7990   0.1234   0.6874   0.1610   0.9582   0.1923   8.0874   0.9951   9.5429   1.0074 -1.455511 1.416010 
1 1 1   14   11   65 o   15.007   0.3724   2.3415   0.1083   2.5499   0.1412   2.0434   0.1689   15.873   0.4449   14.141   0.5973 1.731194 0.7447480 
1 1 1   14   11   66 o   13.909   0.4219   1.9767   0.1170   1.8856   0.1581   2.0871   0.1740   13.564   0.5826   14.253   0.6103 -0.6896124 0.8437753 
1 1 1   14   11   67 o   7.4452   0.6885   0.5884   0.1005   0.6918   0.1627   0.5244   0.1279   7.9253   1.0263   6.9650   0.9180 0.9603534 1.376949 
1 1 1   14   11   68 o   2.9136   0.8628   0.0453   0.0885  -0.0312   0.1315   0.1086   0.1196   2.5632   1.1663   3.2640   1.2717 -0.7007124 1.725509 
1 1 1   14   11   69 o   7.5671   0.4747   0.6006   0.0682   0.6183   0.1167   0.5914   0.0840   7.5884   0.7690   7.5458   0.5568 0.4262495E-01 0.9494080 
1 1 1   14   11   70 o   5.0089   0.7293   0.2869   0.0726   0.4265   0.1078   0.1710   0.0982   6.2469   0.8628   3.7708   1.1760 2.476162 1.458518 
1 1 1   14   11   71 o   5.6779   0.4997   0.3382   0.0526   0.3541   0.0945   0.3311   0.0633   5.7115   0.8273   5.6443   0.5606 0.6714964E-01 0.9993071 
1 1 1   14   11   72 o   5.9355   0.4599   0.3636   0.0359   0.3802   0.1017   0.3613   0.0383   5.8985   0.8620   5.9724   0.3208 -0.7394457E-01 0.9197693 
1 1 1   14   11   73 o   3.3920   0.7582   0.1316   0.0578   0.1079   0.0784   0.1598   0.0856   3.1067   1.0558   3.6773   1.0886 -0.5706050 1.516497 
1 1 1   14   11   74 o   4.3497   0.6751   0.2194   0.0565   0.2017   0.0878   0.2320   0.0738   4.1356   1.0570   4.5638   0.8401 -0.4282246 1.350191 
1 1 1   14   11   75 o   2.7126   0.6869   0.0442   0.0534   0.1482   0.0833  -0.0284   0.0696   3.5515   1.0780   1.8736   0.8514 1.677895 1.373713 
1 1 1   14   12    0 o  427.142   2.6906  1825.48   32.501  1825.48   32.501  1825.48   32.501  427.142   3.8051  427.142   3.8051 0.000000 0.000000 
1 1 1   14   12    1 o  475.557   2.7910  2263.00   26.546  2256.17   37.538  2269.83   37.544  474.839   3.9528  476.275   3.9414 -1.436249 5.582043 
1 1 1   14   12    2 o  349.355   2.1594  1220.99   15.087  1218.12   21.437  1223.81   21.238  348.947   3.0716  349.763   3.0361 -0.8161926 4.318881 
1 1 1   14   12    3 o   89.715   2.0347   80.490   3.6500   81.621   5.2315   79.417   5.0950   90.328   2.8958   89.101   2.8591 1.227562 4.069444 
1 1 1   14   12    4 f  498.729   3.0905  2489.13   30.825  2468.57   43.325  2510.21   43.865  496.644   4.3618  500.814   4.3794 -4.169556 6.180939 
1 1 1   14   12    5 o  268.561   2.1027  723.139   11.143  711.445   17.151  731.682   14.659  266.669   3.2158  270.453   2.7101 -3.783936 4.205461 
1 1 1   14   12    6 o  362.832   2.6158  1317.15   18.952  1319.68   27.610  1314.89   26.060  363.156   3.8015  362.509   3.5944 0.6468811 5.231701 
1 1 1   14   12    7 o  323.384   2.1764  1046.14   14.074  1040.87   19.732  1051.60   20.081  322.556   3.0587  324.211   3.0969 -1.655731 4.352754 
1 1 1   14   12    8 o  166.912   1.6702  278.817   5.5726  286.149   7.8291  271.288   7.9338  169.138   2.3144  164.686   2.4088 4.452240 3.340452 
1 1 1   14   12    9 o  318.465   2.3198  1014.85   14.587  1015.44   19.163  1014.04   22.493  318.588   3.0075  318.341   3.5328 0.2464294 4.639605 
1 1 1   14   12   10 o  334.644   2.3781  1119.90   15.779  1125.18   23.970  1115.87   20.961  335.326   3.5741  333.961   3.1382 1.364502 4.756300 
1 1 1   14   12   11 o  158.153   1.6000  250.512   5.0522  243.775   7.3044  256.691   6.9955  156.110   2.3395  160.195   2.1834 -4.085495 3.200089 
1 1 1   14   12   12 o  210.540   1.5008  443.377   6.3192  442.314   8.8906  444.463   8.9835  210.286   2.1139  210.795   2.1309 -0.5097046 3.001554 
1 1 1   14   12   13 o  139.380   1.6361  194.289   4.5587  195.772   6.5555  192.900   6.3437  139.895   2.3430  138.866   2.2841 1.028778 3.272129 
1 1 1   14   12   14 o   53.847   2.4764   29.148   2.6504   30.391   3.6019   27.680   3.9141   55.107   3.2680   52.586   3.7216 2.521160 4.952821 
1 1 1   14   12   15 o  144.803   1.7636  208.885   5.0767  202.124   6.7693  217.576   7.6747  142.139   2.3812  147.466   2.6022 -5.326767 3.527272 
1 1 1   14   12   16 o  230.843   1.8364  532.807   8.4460  537.542   12.529  528.864   11.435  231.777   2.7029  229.909   2.4868 1.867386 3.672818 
1 1 1   14   12   17 f  161.526   1.2917  260.916   4.1580  260.130   5.6437  261.850   6.1496  161.262   1.7498  161.790   1.9005 -0.5281219 2.583364 
1 1 1   14   12   18 o  285.927   1.8061  816.271   10.223  805.729   13.486  830.511   15.675  283.774   2.3762  288.080   2.7206 -4.306091 3.612191 
1 1 1   14   12   19 o  336.396   1.7983  1132.55   12.097  1115.13   17.156  1149.77   17.060  333.821   2.5696  338.971   2.5164 -5.150238 3.596555 
1 1 1   14   12   20 o  134.630   1.2646  180.852   3.3813  177.532   4.5035  185.143   5.1194  133.220   1.6902  136.041   1.8816 -2.820816 2.529257 
1 1 1   14   12   21 o  234.933   1.3923  552.130   6.5410  548.697   9.1523  555.714   9.3517  234.188   1.9541  235.679   1.9840 -1.491028 2.784699 
1 1 1   14   12   22 o  158.096   1.1796  250.039   3.7228  250.052   5.4353  250.027   5.1094  158.098   1.7190  158.094   1.6160 0.4089355E-02 2.359263 
1 1 1   14   12   23 o  190.541   1.1847  363.200   4.5121  363.601   6.4936  362.826   6.2743  190.641   1.7031  190.440   1.6473 0.2007751 2.369432 
1 1 1   14   12   24 o   29.561   2.5161   8.9184   1.4577   10.602   2.0195   7.0869   2.1063   32.535   3.1036   26.587   3.9612 5.947922 5.032280 
1 1 1   14   12   25 o  163.085   1.0777  266.124   3.5143  263.360   5.0057  268.810   4.9349  162.249   1.5426  163.921   1.5053 -1.671967 2.155351 
1 1 1   14   12   26 o   82.411   1.0731   67.918   1.7669   67.322   2.4384   68.578   2.5637   82.031   1.4863   82.791   1.5483 -0.7604599 2.146224 
1 1 1   14   12   27 o  172.873   1.2635  299.035   4.3629  299.924   6.3380  298.233   6.0149  173.115   1.8306  172.632   1.7421 0.4822388 2.527054 
1 1 1   14   12   28 o   59.055   1.1952   34.758   1.3985   33.894   1.8450   35.924   2.1439   58.199   1.5851   59.911   1.7893 -1.711742 2.390378 
1 1 1   14   12   29 o   22.238   2.8177   5.3541   1.1708   6.4500   1.5336   3.8227   1.8128   25.363   3.0233   19.113   4.7558 6.250294 5.635401 
1 1 1   14   12   30 o  124.337   0.9832  154.687   2.4447  157.923   3.4681  151.490   3.4466  125.630   1.3803  123.044   1.4006 2.586189 1.966409 
1 1 1   14   12   31 o   82.441   0.9387   68.034   1.5463   67.303   2.2296   68.712   2.1462   82.013   1.3593   82.869   1.2949 -0.8565979 1.877405 
1 1 1   14   12   32 o  194.203   1.1821  377.458   4.5900  373.943   6.4068  381.165   6.5790  193.276   1.6574  195.130   1.6858 -1.853928 2.364107 
1 1 1   14   12   33 o   99.799   0.9710   99.678   1.9379   99.677   2.7623   99.679   2.7194   99.798   1.3839   99.800   1.3624 -0.2128601E-02 1.942030 
1 1 1   14   12   34 o   84.643   0.9543   71.789   1.6094   70.659   2.3715   72.755   2.1912   84.022   1.4112   85.265   1.2849 -1.243217 1.908570 
1 1 1   14   12   35 o  139.241   0.9809  194.055   2.7217  193.971   3.6957  194.155   4.0233  139.214   1.3274  139.269   1.4444 -0.5491638E-01 1.961706 
1 1 1   14   12   36 o   70.619   0.9489   50.116   1.3348   46.701   1.9302   53.246   1.8480   68.301   1.4130   72.938   1.2668 -4.637268 1.897742 
1 1 1   14   12   37 o   40.739   1.1487   16.655   0.9323   17.026   1.2725   16.225   1.3699   41.232   1.5430   40.245   1.7020 0.9875832 2.297307 
1 1 1   14   12   38 o   23.910   1.4371   5.7551   0.6721   5.8434   0.8682   5.6231   1.0618   24.147   1.7978   23.674   2.2425 0.4735928 2.874199 
1 1 1   14   12   39 o   43.035   0.9089   18.768   0.7558   19.477   0.9629   17.631   1.2199   44.113   1.0913   41.956   1.4538 2.157116 1.817816 
1 1 1   14   12   40 o   45.857   0.7810   21.085   0.7042   21.243   0.9176   20.859   1.0985   46.071   0.9958   45.644   1.2033 0.4265289 1.561914 
1 1 1   14   12   41 o   94.216   0.6813   88.820   1.2822   88.343   1.7688   89.348   1.8614   93.951   0.9413   94.480   0.9851 -0.5289688 1.362530 
1 1 1   14   12   42 o   90.333   0.6904   81.494   1.2317   80.506   1.6140   82.871   1.9059   89.686   0.8998   90.980   1.0474 -1.293915 1.380875 
1 1 1   14   12   43 o   91.888   0.6426   84.280   1.1766   81.929   1.5877   87.145   1.7525   90.474   0.8774   93.303   0.9391 -2.829300 1.285243 
1 1 1   14   12   44 o   23.001   1.0609   5.3012   0.4785   5.2792   0.6181   5.3341   0.7559   22.948   1.3467   23.053   1.6395 -0.1053658 2.121724 
1 1 1   14   12   45 o   57.061   0.5735   32.548   0.6518   32.092   0.8805   33.101   0.9697   56.623   0.7775   57.500   0.8432 -0.8775787 1.146935 
1 1 1   14   12   46 f   47.942   0.5452   23.011   0.5227   23.214   0.7356   22.804   0.7429   48.156   0.7638   47.728   0.7782 0.4285278 1.090441 
1 1 1   14   12   47 f   29.074   0.6681   8.4644   0.3883   8.2874   0.5408   8.6528   0.5581   28.761   0.9401   29.388   0.9495 -0.6266861 1.336158 
1 1 1   14   12   48 o   36.621   0.5091   13.423   0.3726   13.587   0.5387   13.273   0.5159   36.834   0.7312   36.408   0.7085 0.4267464 1.018162 
1 1 1   14   12   49 o   10.680   2.2559   1.1440   0.5167   0.8914   0.6724   1.5083   0.8075   9.4579   3.0914   11.902   3.2863 -2.444217 4.511826 
1 1 1   14   12   50 o   8.1294   2.1331   0.5269   0.4629   0.4149   0.6273   0.6609   0.6861   7.6187   2.9242   8.6400   3.1065 -1.021311 4.266268 
1 1 1   14   12   51 f   24.101   0.9771   5.8938   0.4680   6.3334   0.6439   5.4015   0.6814   25.074   1.2840   23.129   1.4731 1.944828 1.954198 
1 1 1   14   12   52 o   29.179   0.7601   8.5720   0.4412   8.6266   0.5950   8.5052   0.6575   29.292   1.0157   29.066   1.1310 0.2256680 1.520143 
1 1 1   14   12   53 o   35.206   0.6304   12.470   0.4419   12.582   0.5990   12.336   0.6547   35.388   0.8463   35.023   0.9347 0.3650627 1.260891 
1 1 1   14   12   54 o   19.289   0.9798   3.8365   0.3710   4.2026   0.4962   3.3720   0.5589   20.382   1.2172   18.195   1.5358 2.186882 1.959640 
1 1 1   14   12   55 o   13.656   1.2146   1.9151   0.3316   1.8903   0.4621   1.9414   0.4762   13.569   1.7027   13.744   1.7325 -0.1757536 2.429106 
1 1 1   14   12   56 o   16.794   0.8761   2.8583   0.2924   2.7634   0.3897   2.9806   0.4425   16.490   1.1815   17.099   1.2938 -0.6087837 1.752115 
1 1 1   14   12   57 o   18.784   0.7996   3.6742   0.2887   3.9409   0.3696   3.2565   0.4625   19.731   0.9365   17.837   1.2964 1.893831 1.599269 
1 1 1   14   12   58 o   15.984   0.7571   2.6449   0.2300   2.7467   0.2873   2.4634   0.3837   16.469   0.8722   15.498   1.2379 0.9706917 1.514280 
1 1 1   14   12   59 o   6.1338   1.4180   0.4008   0.1996   0.4093   0.2678   0.3901   0.2995   6.1601   1.9460   6.1075   2.0631 0.5258369E-01 2.836082 
1 1 1   14   12   60 o   10.580   0.8664   1.1838   0.1794   1.3262   0.2413   1.0076   0.2684   11.353   1.0627   9.8060   1.3687 1.547280 1.732767 
1 1 1   14   12   61 o   5.4639   1.2296   0.3213   0.1632   0.4742   0.2213   0.1392   0.2416   6.4731   1.6912   4.4547   1.7853 2.018343 2.459147 
1 1 1   14   12   62 o   14.893   0.5084   2.2873   0.1494   2.4517   0.2006   2.0824   0.2239   15.529   0.6458   14.256   0.7853 1.273105 1.016747 
1 1 1   14   12   63 o   14.655   0.5233   2.2146   0.1523   2.2927   0.2057   2.1200   0.2264   14.969   0.6872   14.342   0.7893 0.6269283 1.046523 
1 1 1   14   12   64 o   5.7315   1.0991   0.3938   0.1300   0.4394   0.1724   0.3336   0.1981   6.1677   1.4251   5.2954   1.6737 0.8722553 2.198207 
1 1 1   14   12   65 o   8.2288   0.7289   0.7313   0.1186   0.7657   0.1593   0.6886   0.1778   8.4956   0.9374   7.9620   1.1163 0.5336246 1.457709 
1 1 1   14   12   66 o   4.3383   1.0757   0.2268   0.1177   0.1609   0.1880   0.2692   0.1509   3.9876   1.5829   4.6890   1.4570 -0.7014263 2.151416 
1 1 1   14   12   67 o   5.8798   0.9165   0.4412   0.1046   0.3372   0.1706   0.5040   0.1325   5.0298   1.5463   6.7298   0.9843 -1.699996 1.833008 
1 1 1   14   12   68 o   3.3080   0.9686   0.0894   0.0985   0.1290   0.1753   0.0712   0.1190   3.6115   1.4929   3.0045   1.2344 0.6070549 1.937133 
1 1 1   14   12   69 f   2.6868   0.8432  -0.0014   0.0851   0.0480   0.1479  -0.0259   0.1040   3.0574   1.3210   2.3161   1.0483 0.7412932 1.686406 
1 1 1   14   12   70 o   2.4995   0.7992  -0.0499   0.0870   0.0470   0.1316  -0.1252   0.1160   2.9434   1.2584   2.0555   0.9856 0.8878987 1.598432 
1 1 1   14   12   71 o   5.0681   0.7778   0.3160   0.0741   0.3486   0.0909   0.2513   0.1281   5.6817   0.7996   4.4545   1.3344 1.227182 1.555665 
1 1 1   14   12   72 o   5.8626   0.3780   0.3152   0.0385   0.4437   0.0820   0.2788   0.0436   6.5017   0.6303   5.2234   0.4175 1.278228 0.7560220 
1 1 1   14   12   73 o   2.8097   0.7519   0.0749   0.0600   0.1054   0.0780   0.0306   0.0939   3.0791   1.0529   2.5403   1.0736 0.5387654 1.503759 
1 1 1   14   12   74 o   3.6908   0.6124   0.1695   0.0525   0.2598   0.0672   0.0275   0.0842   4.9575   0.6777   2.4241   1.0201 2.533402 1.224709 
1 1 1   14   12   75 o   4.8645   0.4309   0.2484   0.0415   0.2541   0.0554   0.2411   0.0626   4.9448   0.5606   4.7842   0.6546 0.1606112 0.8618085 
1 1 1   14   13    0 o  132.945   1.6667  176.935   6.2629  176.935   6.2629  176.935   6.2629  132.945   2.3571  132.945   2.3571 0.000000 0.000000 
1 1 1   14   13    1 o  121.044   2.4344  146.193   5.8849  156.249   8.5830  137.270   8.0845  124.962   3.4343  117.126   3.4512 7.835365 4.868753 
1 1 1   14   13    2 f  165.019   2.1479  272.377   7.0880  278.674   10.108  266.286   9.9419  166.895   3.0282  163.143   3.0470 3.752350 4.295858 
1 1 1   14   13    3 o  173.098   1.7736  299.235   6.1091  294.999   8.2085  304.496   9.1465  171.729   2.3900  174.466   2.6213 -2.736954 3.547266 
1 1 1   14   13    4 o  316.541   2.2777  1002.44   14.418  1021.71   20.495  983.554   20.288  319.554   3.2068  313.529   3.2355 6.024963 4.555383 
1 1 1   14   13    5 o   89.342   2.5132   79.765   4.4858   82.125   6.5296   77.656   6.1732   90.591   3.6039   88.093   3.5038 2.497726 5.026407 
1 1 1   14   13    6 o   81.106   2.0797   65.910   3.3649   67.321   4.6261   64.325   4.9033   82.031   2.8198   80.182   3.0576 1.849083 4.159314 
1 1 1   14   13    7 o  420.405   2.3685  1768.13   19.909  1750.94   27.782  1786.29   28.546  418.307   3.3208  422.503   3.3782 -4.196228 4.737041 
1 1 1   14   13    8 o  107.657   1.9217  114.468   4.0019  110.363   5.0129  121.682   6.6451  105.035   2.3863  110.279   3.0129 -5.243584 3.843414 
1 1 1   14   13    9 o  247.018   1.5376  610.369   7.5960  613.782   10.745  606.959   10.740  247.708   2.1689  246.327   2.1800 1.381165 3.075128 
1 1 1   14   13   10 o  217.839   1.4389  474.368   6.2654  466.082   8.6880  483.347   9.0440  215.859   2.0124  219.819   2.0571 -3.960159 2.877788 
1 1 1   14   13   11 o  411.935   2.2102  1698.11   18.209  1691.70   25.606  1704.66   25.898  411.150   3.1139  412.720   3.1375 -1.570129 4.420460 
1 1 1   14   13   12 o   53.583   2.2874   28.893   2.4377   30.996   3.3616   26.562   3.5401   55.652   3.0202   51.513   3.4362 4.139854 4.574785 
1 1 1   14   13   13 o  149.355   1.3982  223.020   4.1195  222.373   5.3947  223.925   6.3803  149.100   1.8091  149.611   2.1323 -0.5107574 2.796349 
1 1 1   14   13   14 o  383.439   2.0647  1470.96   15.828  1454.06   22.049  1488.94   22.736  381.169   2.8923  385.709   2.9474 -4.539978 4.129447 
1 1 1   14   13   15 f  213.878   1.5088  457.168   6.4253  462.573   9.5751  452.741   8.6661  215.022   2.2265  212.733   2.0368 2.288910 3.017659 
1 1 1   14   13   16 f  111.783   1.4484  125.093   3.2315  126.406   4.4422  123.617   4.7095  112.408   1.9759  111.157   2.1184 1.250519 2.896865 
1 1 1   14   13   17 f  241.879   1.4427  585.252   6.9769  582.704   9.7377  587.939   10.001  241.339   2.0174  242.418   2.0628 -1.079224 2.885351 
1 1 1   14   13   18 o  282.438   1.5252  798.140   8.6152  801.806   12.210  794.507   12.157  283.084   2.1567  281.792   2.1571 1.291473 3.050303 
1 1 1   14   13   19 o  156.143   1.1624  244.316   3.6173  249.489   4.9449  238.362   5.3055  157.927   1.5656  154.360   1.7185 3.566925 2.324725 
1 1 1   14   13   20 o  147.387   1.2423  217.688   3.6467  221.566   4.9609  213.129   5.3788  148.821   1.6667  145.953   1.8427 2.867676 2.484620 
1 1 1   14   13   21 o  145.239   1.0592  210.738   3.0747  219.982   4.4431  202.242   4.2594  148.292   1.4981  142.187   1.4978 6.105301 2.118428 
1 1 1   14   13   22 o  114.241   1.0187  130.437   2.3249  128.248   3.2000  132.883   3.3835  113.228   1.4131  115.254   1.4678 -2.026482 2.037489 
1 1 1   14   13   23 o   35.291   2.0456   12.370   1.4377   11.133   1.9358   13.891   2.1471   33.340   2.9031   37.242   2.8826 -3.902153 4.091136 
1 1 1   14   13   24 o  242.632   1.3529  589.274   6.5606  592.632   9.1211  585.674   9.4436  243.352   1.8740  241.911   1.9519 1.440384 2.705888 
1 1 1   14   13   25 o  218.646   1.3022  478.101   5.6858  484.505   8.2941  472.423   7.8097  220.023   1.8848  217.270   1.7972 2.752365 2.604344 
1 1 1   14   13   26 o  107.516   1.0391  115.614   2.2240  115.166   3.0019  116.159   3.3114  107.288   1.3990  107.743   1.5367 -0.4556046 2.078128 
1 1 1   14   13   27 o  164.767   1.0536  271.658   3.4714  271.995   4.8637  271.309   4.9561  164.872   1.4750  164.662   1.5049 0.2100525 2.107242 
1 1 1   14   13   28 o   44.300   1.4390   19.605   1.2731   20.448   1.8628   18.867   1.7440   45.190   2.0611   43.409   2.0088 1.781033 2.878086 
1 1 1   14   13   29 o   13.220   3.1730   1.6004   1.0483   2.2670   1.3568   0.6130   1.6514   14.864   4.3123   11.576   4.6559 3.287934 6.346074 
1 1 1   14   13   30 o   45.051   1.2211   20.381   1.0910   20.838   1.4606   19.805   1.6408   45.628   1.6006   44.475   1.8446 1.152718 2.442253 
1 1 1   14   13   31 o   78.636   0.8696   61.772   1.3634   60.639   1.8490   63.121   2.0182   77.849   1.1876   79.423   1.2705 -1.574020 1.739136 
1 1 1   14   13   32 o  185.260   1.1331  343.806   4.1875  340.571   6.1323  346.632   5.7319  184.435   1.6625  186.085   1.5401 -1.649994 2.266226 
1 1 1   14   13   33 o   86.411   0.9011   74.733   1.5556   74.556   2.2516   74.895   2.1516   86.312   1.3043   86.511   1.2435 -0.1993866 1.802126 
1 1 1   14   13   34 o  106.741   0.9109  113.466   1.9221  110.463   2.5178  117.660   2.9756  105.062   1.1982  108.419   1.3723 -3.356308 1.821798 
1 1 1   14   13   35 o  118.105   0.9279  139.289   2.1806  136.451   2.9256  142.837   3.2709  116.759   1.2528  119.450   1.3691 -2.690552 1.855838 
1 1 1   14   13   36 o  137.041   0.9085  188.008   2.4894  188.508   3.4823  187.484   3.5600  137.229   1.2688  136.852   1.3007 0.3768005 1.817032 
1 1 1   14   13   37 o   22.100   1.6369   4.9354   0.6955   5.0263   0.8752   4.7797   1.1457   22.390   1.9544   21.811   2.6265 0.5792274 3.273874 
1 1 1   14   13   38 o   80.392   0.7717   64.697   1.2380   64.828   1.6950   64.548   1.8124   80.481   1.0530   80.302   1.1285 0.1791687 1.543499 
1 1 1   14   13   39 o   9.6885   2.6343   0.6360   0.7161   0.6742   0.9610   0.5883   1.0736   9.6248   3.6411   9.7522   3.8078 -0.1273155 5.268541 
1 1 1   14   13   40 o   52.040   0.7388   26.989   0.7473   26.605   0.9477   27.621   1.2153   51.559   0.9190   52.521   1.1570 -0.9625702 1.477599 
1 1 1   14   13   41 f   48.446   0.7168   23.390   0.6835   22.913   0.8868   24.087   1.0729   47.845   0.9267   49.046   1.0938 -1.200916 1.433586 
1 1 1   14   13   42 o   69.075   0.6363   47.538   0.8693   46.328   1.1406   49.213   1.3426   68.036   0.8382   70.113   0.9574 -2.077057 1.272537 
1 1 1   14   13   43 o   63.062   0.6077   39.784   0.7603   39.610   1.0121   40.008   1.1520   62.908   0.8044   63.215   0.9112 -0.3068848 1.215447 
1 1 1   14   13   44 o   59.930   0.5857   36.025   0.6974   36.584   0.9379   35.333   1.0430   60.455   0.7757   59.404   0.8779 1.050526 1.171479 
1 1 1   14   13   45 o   29.421   0.7468   8.6992   0.4296   8.8000   0.5540   8.5471   0.6804   29.641   0.9345   29.200   1.1651 0.4418106 1.493556 
1 1 1   14   13   46 o   36.504   0.7666   13.151   0.5376   14.095   0.9090   12.643   0.6667   37.484   1.2125   35.524   0.9385 1.960041 1.533224 
1 1 1   14   13   47 o   12.456   1.4795   1.6238   0.3508   1.7590   0.4616   1.4391   0.5396   13.209   1.7472   11.702   2.3881 1.507706 2.959019 
1 1 1   14   13   48 o   8.2177   1.7682   0.6867   0.3153   0.6308   0.4242   0.7556   0.4712   7.8788   2.4418   8.5565   2.5581 -0.6776786 3.536357 
1 1 1   14   13   49 o   6.1137   1.8453   0.0298   0.3544   0.0138   0.4110   0.0763   0.6998   5.2667   2.2367   6.9607   2.9356 -1.694039 3.690588 
1 1 1   14   13   50 o   9.3909   2.3823   0.7659   0.5615   1.0633   0.8944   0.5725   0.7214   10.370   3.5644   8.4117   3.1618 1.958300 4.764589 
1 1 1   14   13   51 o   27.061   0.8700   7.3762   0.4702   7.2870   0.6464   7.4765   0.6852   26.893   1.2018   27.230   1.2582 -0.3375053 1.739912 
1 1 1   14   13   52 o   30.368   0.7312   9.2891   0.4432   9.3379   0.6086   9.2341   0.6467   30.460   0.9990   30.276   1.0681 0.1835938 1.462476 
1 1 1   14   13   53 o   19.430   0.9251   3.8234   0.3592   3.7804   0.4960   3.8708   0.5207   19.320   1.2837   19.540   1.3324 -0.2200069 1.850217 
1 1 1   14   13   54 o   35.440   0.4928   12.643   0.3484   13.106   0.4817   12.135   0.5045   36.129   0.6666   34.751   0.7258 1.377857 0.9855126 
1 1 1   14   13   55 o   15.760   0.8432   2.5302   0.2650   2.6286   0.3656   2.4214   0.3845   16.095   1.1358   15.425   1.2465 0.6702757 1.686324 
1 1 1   14   13   56 o   15.697   0.7533   2.5139   0.2348   2.6191   0.3183   2.3881   0.3479   16.075   0.9899   15.318   1.1357 0.7574682 1.506520 
1 1 1   14   13   57 o   9.1525   1.1731   0.8898   0.2086   0.9032   0.2807   0.8733   0.3117   9.3332   1.5039   8.9717   1.8007 0.3614588 2.346159 
1 1 1   14   13   58 o   16.718   0.6505   2.8795   0.2091   2.9926   0.2649   2.6925   0.3405   17.200   0.7700   16.236   1.0487 0.9644260 1.300976 
1 1 1   14   13   59 o   6.1295   1.2931   0.4124   0.1699   0.3834   0.2291   0.4478   0.2532   5.9116   1.7869   6.3473   1.8696 -0.4357185 2.586250 
1 1 1   14   13   60 o   11.113   0.6991   1.2775   0.1541   1.3135   0.2071   1.2329   0.2307   11.313   0.9153   10.914   1.0570 0.3990822 1.398217 
1 1 1   14   13   61 o   15.484   0.4622   2.4507   0.1421   2.5815   0.1930   2.2960   0.2099   15.956   0.6048   15.013   0.6991 0.9429703 0.9244217 
1 1 1   14   13   62 f   15.330   0.4302   2.3525   0.1300   2.1791   0.1676   2.6141   0.2058   14.649   0.5720   16.012   0.6427 -1.363358 0.8603749 
1 1 1   14   13   63 o   4.3353   1.1079   0.1878   0.1293   0.2836   0.1788   0.0828   0.1872   4.9508   1.5927   3.7198   1.5404 1.230929 2.215746 
1 1 1   14   13   64 f   11.788   0.4739   1.4503   0.1096   1.5541   0.1451   1.3125   0.1672   12.325   0.5885   11.252   0.7430 1.073279 0.9478227 
1 1 1   14   13   65 o   6.0742   0.8565   0.4430   0.1000   0.5580   0.1334   0.2954   0.1512   7.2157   0.9245   4.9327   1.4421 2.282940 1.712968 
1 1 1   14   13   66 o   4.3732   0.9769   0.2404   0.0987   0.1741   0.1480   0.2935   0.1324   3.8709   1.4367   4.8755   1.3241 -1.004575 1.953842 
1 1 1   14   13   67 o   4.6614   0.9158   0.2719   0.0881   0.2783   0.1321   0.2667   0.1183   4.6793   1.3413   4.6436   1.2473 0.3572369E-01 1.831677 
1 1 1   14   13   68 o   4.5454   0.9090   0.2531   0.0820   0.2701   0.1492   0.2457   0.0982   4.5387   1.4546   4.5522   1.0907 -0.1351976E-01 1.818085 
1 1 1   14   13   69 o   5.1950   0.5748   0.2924   0.0596   0.2796   0.0850   0.3048   0.0837   5.0701   0.8387   5.3200   0.7862 -0.2498703 1.149628 
1 1 1   14   13   70 o   2.6438   0.7634   0.0468   0.0622   0.0691   0.1013   0.0334   0.0787   2.8738   1.1544   2.4139   0.9992 0.4598966 1.526722 
1 1 1   14   13   71 o   3.2029   0.7328   0.1165   0.0522   0.1129   0.0894   0.1183   0.0644   3.1859   1.1236   3.2199   0.9411 -0.3393769E-01 1.465686 
1 1 1   14   13   72 o   5.0420   0.5308   0.2730   0.0533   0.2923   0.0743   0.2525   0.0766   5.2446   0.7081   4.8395   0.7911 0.4051452 1.061680 
1 1 1   14   13   73 o   2.2779   0.6637   0.0139   0.0525  -0.0430   0.0747   0.0695   0.0738   1.8657   0.8598   2.6901   1.0113 -0.8244361 1.327368 
1 1 1   14   13   74 o   2.6129   0.6672   0.0623   0.0482   0.1068   0.0660   0.0114   0.0706   3.0728   0.9657   2.1530   0.9210 0.9198220 1.334492 
1 1 1   14   14    0 o   94.766   2.1754   90.120   5.8175   90.120   5.8175   90.120   5.8175   94.766   3.0765   94.766   3.0765 0.000000 0.000000 
1 1 1   14   14    1 o  212.018   1.7102  449.692   7.2519  452.207   10.293  447.214   10.218  212.606   2.4208  211.429   2.4165 1.176834 3.420463 
1 1 1   14   14    2 o  196.524   1.6669  386.263   6.5505  380.389   9.1618  392.405   9.3691  194.996   2.3492  198.051   2.3653 -3.055374 3.333717 
1 1 1   14   14    3 o  251.766   1.9304  634.121   9.7195  641.265   13.858  627.205   13.636  253.161   2.7370  250.371   2.7231 2.790024 3.860870 
1 1 1   14   14    4 o  273.634   1.8211  748.138   9.8698  756.274   15.079  742.040   13.055  274.925   2.7424  272.344   2.3968 2.580902 3.642119 
1 1 1   14   14    5 o  165.343   1.4831  273.616   4.9017  278.872   6.8608  268.136   7.0056  166.966   2.0545  163.719   2.1395 3.247635 2.966261 
1 1 1   14   14    6 o  181.230   1.4710  328.460   5.3308  323.858   7.4473  333.296   7.6338  179.928   2.0695  182.531   2.0911 -2.602417 2.942041 
1 1 1   14   14    7 o  143.197   1.3002  204.928   3.7205  200.907   5.1366  209.367   5.3963  141.722   1.8122  144.673   1.8650 -2.951675 2.600443 
1 1 1   14   14    8 o  178.641   1.6727  320.536   5.8794  326.540   7.6948  312.116   9.1134  180.667   2.1295  176.615   2.5800 4.052216 3.345371 
1 1 1   14   14    9 o  173.423   1.2926  300.866   4.4817  301.493   6.2556  300.204   6.4238  173.609   1.8016  173.236   1.8541 0.3733368 2.585239 
1 1 1   14   14   10 o  130.827   1.2616  171.066   3.2945  168.972   4.5085  173.465   4.8260  129.970   1.7344  131.685   1.8324 -1.714188 2.523106 
1 1 1   14   14   11 o  244.595   1.4196  598.378   6.9437  606.424   9.9178  590.641   9.7248  246.207   2.0141  242.983   2.0011 3.224396 2.839230 
1 1 1   14   14   12 o  106.284   1.3666  113.192   2.8887  114.856   3.9009  111.172   4.2986  107.153   1.8203  105.415   2.0389 1.737152 2.733199 
1 1 1   14   14   13 o  369.194   1.9892  1364.18   14.688  1363.17   20.710  1365.20   20.834  369.057   2.8058  369.331   2.8205 -0.2738647 3.978401 
1 1 1   14   14   14 o  136.330   1.4225  184.531   3.8197  178.224   4.9488  193.826   6.0076  133.475   1.8538  139.185   2.1581 -5.710327 2.845028 
1 1 1   14   14   15 o   95.196   1.3647   90.647   2.5971   90.173   3.6130   91.154   3.7358   94.939   1.9028   95.453   1.9569 -0.5140381 2.729499 
1 1 1   14   14   16 o  163.380   1.1761  266.984   3.8332  267.637   5.6282  266.420   5.2352  163.564   1.7205  163.196   1.6039 0.3681946 2.352169 
1 1 1   14   14   17 o  148.255   1.1383  219.754   3.3742  225.788   4.8401  214.048   4.7065  150.234   1.6108  146.277   1.6088 3.957733 2.276612 
1 1 1   14   14   18 o   81.407   1.1875   66.251   1.9321   65.025   2.6756   67.586   2.7931   80.621   1.6594   82.192   1.6991 -1.571190 2.374954 
1 1 1   14   14   19 o   65.702   1.3048   43.152   1.7126   42.413   2.3573   43.978   2.4923   65.108   1.8103   66.296   1.8797 -1.188629 2.609691 
1 1 1   14   14   20 o   97.866   1.1970   95.780   2.2741   95.641   2.8864   96.009   3.6926   97.778   1.4760   97.954   1.8849 -0.1760254 2.394007 
1 1 1   14   14   21 o  170.467   1.1666  290.615   3.9708  288.597   5.4499  292.897   5.7972  169.839   1.6044  171.095   1.6941 -1.255798 2.333298 
1 1 1   14   14   22 o  146.503   1.0089  214.706   2.9558  213.267   4.1470  216.191   4.2142  146.005   1.4201  147.002   1.4334 -0.9969788 2.017779 
1 1 1   14   14   23 o  135.649   0.9715  184.081   2.6354  183.400   3.7025  184.781   3.7522  135.395   1.3673  135.903   1.3805 -0.5081482 1.942977 
1 1 1   14   14   24 o   60.421   1.1356   36.499   1.3693   36.051   1.8709   37.016   2.0094   60.023   1.5585   60.818   1.6520 -0.7954407 2.271121 
1 1 1   14   14   25 o  178.107   1.1043  317.663   3.9248  313.989   5.7289  320.912   5.3877  177.131   1.6171  179.082   1.5043 -1.951172 2.208613 
1 1 1   14   14   26 o   46.914   1.5738   22.072   1.4713   22.417   2.0065   21.671   2.1640   47.314   2.1204   46.514   2.3262 0.7999420 3.147558 
1 1 1   14   14   27 o  124.962   0.8934  156.234   2.2328  157.409   3.1620  155.065   3.1532  125.430   1.2604  124.493   1.2664 0.9374466 1.786781 
1 1 1   14   14   28 o   74.407   1.0062   55.401   1.4842   55.386   1.9727   55.421   2.2533   74.399   1.3258   74.415   1.5140 -0.1612091E-01 2.012402 
1 1 1   14   14   29 o   61.904   0.9443   38.479   1.1646   40.329   1.6040   36.416   1.6936   63.485   1.2633   60.323   1.4038 3.162586 1.888549 
1 1 1   14   14   30 o  200.056   1.0949  400.621   4.3807  399.200   6.1599  402.075   6.2313  199.698   1.5423  200.414   1.5546 -0.7161865 2.189857 
1 1 1   14   14   31 o   55.158   0.9248   30.387   1.0161   29.805   1.3712   31.096   1.5133   54.574   1.2563   55.741   1.3574 -1.166363 1.849564 
1 1 1   14   14   32 o   22.547   1.8669   5.0736   0.8395   4.6350   1.1418   5.5897   1.2386   21.492   2.6564   23.602   2.6240 -2.110884 3.733845 
1 1 1   14   14   33 o   81.709   0.8033   66.821   1.3068   66.910   1.7667   66.713   1.9418   81.772   1.0802   81.646   1.1892 0.1261673 1.606553 
1 1 1   14   14   34 o   85.846   0.9289   73.843   1.5932   76.036   2.2263   71.542   2.2810   87.156   1.2772   84.536   1.3491 2.619667 1.857778 
1 1 1   14   14   35 o   45.945   0.8873   21.155   0.8098   21.343   1.0863   20.920   1.2150   46.178   1.1762   45.712   1.3290 0.4655609 1.774697 
1 1 1   14   14   36 o   57.044   0.7784   32.535   0.8786   32.336   1.1591   32.803   1.3470   56.844   1.0195   57.245   1.1765 -0.4015846 1.556807 
1 1 1   14   14   37 o   13.348   2.4455   1.8752   0.6618   2.1181   0.9121   1.6053   0.9617   14.213   3.2741   12.483   3.6334 1.729942 4.890910 
1 1 1   14   14   38 o   24.451   1.3508   5.9886   0.6525   5.9355   0.8566   6.0619   1.0072   24.329   1.7604   24.574   2.0492 -0.2454357 2.701548 
1 1 1   14   14   39 o   22.629   1.4136   5.0981   0.6300   4.9037   0.8155   5.3858   0.9922   22.106   1.8445   23.153   2.1427 -1.047094 2.827221 
1 1 1   14   14   40 o   66.227   0.7463   43.777   0.9824   42.736   1.3108   45.111   1.4837   65.336   1.0031   67.118   1.1053 -1.782166 1.492642 
1 1 1   14   14   41 o   40.985   0.8941   16.818   0.7291   16.701   0.9808   16.962   1.0901   40.829   1.2011   41.140   1.3248 -0.3105698 1.788242 
1 1 1   14   14   42 o   56.875   0.6584   32.391   0.7479   32.342   1.0860   32.435   1.0315   56.832   0.9554   56.917   0.9062 -0.8490372E-01 1.316791 
1 1 1   14   14   43 o   48.605   0.6062   23.454   0.5811   22.517   0.7547   24.819   0.9108   47.427   0.7956   49.784   0.9148 -2.357212 1.212370 
1 1 1   14   14   44 o   27.304   0.8350   7.6402   0.4411   8.2456   0.5706   6.7407   0.6955   28.689   0.9944   25.919   1.3417 2.769363 1.670037 
1 1 1   14   14   45 o   18.348   1.3463   3.2576   0.4808   3.9991   0.8005   2.8391   0.6014   19.907   2.0106   16.789   1.7909 3.118162 2.692524 
1 1 1   14   14   46 o   16.678   1.1157   2.8776   0.3600   3.1943   0.4707   2.4314   0.5587   17.831   1.3198   15.525   1.7993 2.305658 2.231449 
1 1 1   14   14   47 o   25.067   0.6909   6.3687   0.3399   6.6953   0.4467   5.9198   0.5238   25.846   0.8642   24.288   1.0783 1.558109 1.381868 
1 1 1   14   14   48 o   55.527   0.5472   30.848   0.5801   30.728   0.7195   31.070   0.9806   55.391   0.6495   55.663   0.8808 -0.2721138 1.094359 
1 1 1   14   14   49 o   26.418   0.5339   7.0122   0.2789   7.0983   0.3687   6.8970   0.4263   26.614   0.6927   26.223   0.8128 0.3908710 1.067878 
1 1 1   14   14   50 o   20.696   0.5832   4.3505   0.2383   4.9833   0.3304   3.6644   0.3441   22.291   0.7412   19.102   0.9007 3.189240 1.166437 
1 1 1   14   14   51 o   10.359   1.0491   1.0877   0.2170   1.0046   0.3025   1.1757   0.3115   9.9485   1.5203   10.770   1.4459 -0.8216400 2.098103 
1 1 1   14   14   52 o   29.930   0.6407   9.0578   0.3750   9.2257   0.4848   8.8078   0.5917   30.298   0.8001   29.563   1.0008 0.7356205 1.281302 
1 1 1   14   14   53 o   21.799   0.6878   4.7951   0.2983   4.8136   0.4023   4.7724   0.4446   21.856   0.9204   21.743   1.0224 0.1131382 1.375635 
1 1 1   14   14   54 o   16.770   0.8025   2.9110   0.2635   3.3964   0.3607   2.3561   0.3858   18.329   0.9841   15.212   1.2680 3.117362 1.605022 
1 1 1   14   14   55 o   8.6472   1.3905   0.8238   0.2359   0.9424   0.3247   0.6913   0.3432   9.3633   1.7981   7.9311   2.1214 1.432142 2.780933 
1 1 1   14   14   56 o   31.152   0.4175   9.7585   0.2596   9.7560   0.3561   9.7614   0.3793   31.153   0.5715   31.150   0.6088 0.2378464E-02 0.8350008 
1 1 1   14   14   57 o   11.191   0.8759   1.2976   0.1944   1.3702   0.2635   1.2110   0.2879   11.562   1.1397   10.821   1.3304 0.7404118 1.751804 
1 1 1   14   14   58 o   16.426   0.5972   2.7324   0.1904   2.6960   0.2412   2.7927   0.3104   16.314   0.7391   16.539   0.9384 -0.2249947 1.194494 
1 1 1   14   14   59 o   15.102   0.5467   2.3314   0.1645   2.4666   0.2274   2.1832   0.2381   15.578   0.7298   14.627   0.8141 0.9510708 1.093337 
1 1 1   14   14   60 o   4.8776   1.2166   0.2469   0.1479   0.2421   0.2026   0.2522   0.2166   4.8244   1.6926   4.9307   1.7480 -0.1063023 2.433233 
1 1 1   14   14   61 o   4.7308   1.1559   0.2371   0.1339   0.1830   0.1835   0.2987   0.1958   4.3260   1.6007   5.1357   1.6681 -0.8097830 2.311880 
1 1 1   14   14   62 o   6.6399   0.9264   0.4907   0.1183   0.4282   0.1591   0.5680   0.1770   6.1488   1.3315   7.1310   1.2885 -0.9821596 1.852871 
1 1 1   14   14   63 o   5.1414   1.0145   0.3105   0.1100   0.3724   0.1542   0.2464   0.1570   5.6646   1.3736   4.6183   1.4933 1.046235 2.029008 
1 1 1   14   14   64 o   7.2834   0.7355   0.5617   0.1057   0.4609   0.1380   0.7046   0.1643   6.5016   1.0613   8.0653   1.0187 -1.563692 1.471086 
1 1 1   14   14   65 o   2.5416   0.8331  -0.0706   0.0999  -0.0637   0.1312  -0.0801   0.1542   2.4639   1.1371   2.6192   1.2179 -0.1552970 1.666256 
1 1 1   14   14   66 o   7.5961   0.5812   0.6308   0.0869   0.5872   0.1317   0.6644   0.1157   7.3014   0.9019   7.8909   0.7334 -0.5895743 1.162414 
1 1 1   14   14   67 o   8.8817   0.4161   0.8154   0.0701   0.8473   0.1205   0.7990   0.0863   8.9555   0.6729   8.8078   0.4897 0.1477013 0.8321906 
1 1 1   14   14   68 o   3.6871   0.8003   0.1620   0.0649   0.1476   0.0936   0.1754   0.0900   3.5381   1.1532   3.8361   1.1098 -0.2980092 1.600520 
1 1 1   14   14   69 o   2.9081   0.7719   0.0441   0.0719   0.1716   0.1031  -0.0770   0.1004   3.7704   1.2089   2.0459   0.9602 1.724520 1.543826 
1 1 1   14   14   70 o   2.8406   0.7862   0.0719   0.0654   0.0537   0.0924   0.0900   0.0924   2.6919   1.0938   2.9892   1.1297 -0.2972381 1.572436 
1 1 1   14   14   71 o   2.3639   0.7409  -0.0073   0.0681  -0.0231   0.0877   0.0166   0.1080   2.1443   0.9670   2.5835   1.1228 -0.4391906 1.481780 
1 1 1   14   14   72 o   2.4921   0.7158   0.0396   0.0567   0.0133   0.0796   0.0667   0.0808   2.2735   0.9756   2.7106   1.0477 -0.4370730 1.431569 
1 1 1   14   14   73 o   2.5326   0.6864   0.0564   0.0494   0.0726   0.0671   0.0374   0.0729   2.6795   0.9707   2.3857   0.9706 0.2938645 1.372715 
1 1 1   14   15    0 o  310.583   2.1611  965.339   18.981  965.339   18.981  965.339   18.981  310.583   3.0563  310.583   3.0563 0.000000 0.000000 
1 1 1   14   15    1 o  308.392   1.8168  951.381   11.203  939.036   15.638  964.397   16.057  306.339   2.5524  310.445   2.5862 -4.106506 3.633549 
1 1 1   14   15    2 o   48.143   2.3985   23.195   2.3088   22.795   3.2227   23.615   3.3095   47.718   3.3768   48.568   3.4070 -0.8503342 4.796955 
1 1 1   14   15    3 o  103.076   1.4241  106.343   2.9342  102.844   4.1655  109.789   4.1339  101.391   2.0542  104.760   1.9730 -3.369286 2.848216 
1 1 1   14   15    4 o  192.705   1.4408  371.480   5.5395  371.885   8.1246  371.128   7.5726  192.800   2.1070  192.609   1.9658 0.1908417 2.881626 
1 1 1   14   15    5 o  146.352   1.3446  214.300   3.9350  211.910   5.5943  216.641   5.5362  145.544   1.9218  147.161   1.8810 -1.616608 2.689172 
1 1 1   14   15    6 o  236.774   1.5701  561.061   7.4325  568.493   10.420  553.364   10.605  238.372   2.1857  235.175   2.2546 3.196945 3.140157 
1 1 1   14   15    7 o  438.813   2.5068  1926.69   21.950  1907.75   29.975  1948.58   32.233  436.508   3.4335  441.118   3.6535 -4.610107 5.013684 
1 1 1   14   15    8 o  262.129   1.6956  687.433   8.8879  681.969   12.438  693.134   12.705  261.066   2.3821  263.192   2.4136 -2.126282 3.391208 
1 1 1   14   15    9 o   46.394   2.3726   21.369   2.1912   23.485   3.2996   19.700   2.9307   48.430   3.4066   44.358   3.3035 4.071808 4.745259 
1 1 1   14   15   10 o   81.774   1.5451   66.911   2.5266   66.703   3.6007   67.112   3.5463   81.649   2.2050   81.900   2.1650 -0.2507782 3.090222 
1 1 1   14   15   11 o  212.428   1.3261  451.010   5.6273  443.023   7.7413  459.959   8.1945  210.437   1.8393  214.418   1.9109 -3.980988 2.652272 
1 1 1   14   15   12 o  279.408   1.6177  781.314   9.0249  782.717   12.414  779.741   13.144  279.680   2.2193  279.137   2.3543 0.5436096 3.235450 
1 1 1   14   15   13 o  213.106   1.3078  454.387   5.5731  455.958   7.8205  452.765   7.9441  213.481   1.8317  212.731   1.8672 0.7508087 2.615593 
1 1 1   14   15   14 o  169.188   1.1709  286.341   3.9597  285.718   5.5040  287.009   5.7008  168.999   1.6284  169.378   1.6829 -0.3790131 2.341766 
1 1 1   14   15   15 o  170.177   1.3318  290.313   4.5020  284.884   6.7403  294.685   6.0491  168.732   1.9973  171.622   1.7623 -2.889832 2.663675 
1 1 1   14   15   16 o  106.209   1.0820  112.766   2.2970  115.142   3.3173  110.577   3.1837  107.283   1.5461  105.135   1.5141 2.147530 2.163974 
1 1 1   14   15   17 o   44.405   1.7065   19.735   1.5143   19.658   2.0966   19.819   2.1895   44.315   2.3655   44.495   2.4604 -0.1796799 3.413055 
1 1 1   14   15   18 o  174.511   1.0967  304.480   3.8259  298.704   5.3098  310.717   5.5176  172.792   1.5365  176.230   1.5654 -3.438629 2.193475 
1 1 1   14   15   19 o  109.124   1.2068  119.167   2.6335  120.546   3.7116  117.769   3.7373  109.760   1.6908  108.488   1.7224 1.272629 2.413603 
1 1 1   14   15   20 o   35.531   1.9279   12.550   1.3561   12.013   1.7786   13.297   2.0957   34.633   2.5678   36.430   2.8764 -1.796711 3.855791 
1 1 1   14   15   21 o   70.436   1.0792   49.619   1.5194   48.986   2.1077   50.303   2.1923   69.970   1.5062   70.903   1.5460 -0.9326553 2.158406 
1 1 1   14   15   22 o   19.724   2.9860   3.9625   1.1741   2.6698   1.6039   5.4550   1.7234   16.136   4.6908   23.312   3.6963 -7.175875 5.972079 
1 1 1   14   15   23 o   83.850   0.9602   70.369   1.6097   71.597   2.2606   69.106   2.2928   84.593   1.3361   83.107   1.3794 1.485901 1.920437 
1 1 1   14   15   24 o   74.555   0.9760   55.631   1.4542   55.991   2.0221   55.244   2.0929   74.806   1.3516   74.304   1.4084 0.5026398 1.951971 
1 1 1   14   15   25 o  138.162   0.9655  190.958   2.6595  191.591   3.9229  190.420   3.6178  138.371   1.4175  137.954   1.3112 0.4171448 1.930994 
1 1 1   14   15   26 f   77.288   0.9044   59.690   1.3964   58.220   1.9210   61.338   2.0336   76.280   1.2592   78.295   1.2987 -2.014664 1.808861 
1 1 1   14   15   27 o   96.624   0.8434   93.399   1.6295   92.736   2.2778   94.093   2.3320   96.273   1.1830   96.974   1.2024 -0.7010040 1.686761 
1 1 1   14   15   28 o   54.556   1.0062   29.801   1.0946   29.948   1.4930   29.631   1.6094   54.703   1.3647   54.409   1.4790 0.2947311 2.012422 
1 1 1   14   15   29 o   73.025   0.8439   53.313   1.2301   52.639   1.6823   54.087   1.8032   72.530   1.1597   73.519   1.2263 -0.9885406 1.687853 
1 1 1   14   15   30 o   97.075   0.8032   94.293   1.5594   93.447   2.1996   95.147   2.2112   96.638   1.1381   97.513   1.1338 -0.8749771 1.606448 
1 1 1   14   15   31 o   46.256   0.9911   21.350   0.9115   20.815   1.2177   22.032   1.3744   45.601   1.3352   46.911   1.4649 -1.310005 1.982103 
1 1 1   14   15   32 o   33.245   1.2153   10.932   0.8025   9.4193   1.0724   12.857   1.2097   30.663   1.7486   35.827   1.6882 -5.163361 2.430594 
1 1 1   14   15   33 o   60.823   0.8237   37.019   1.0017   37.282   1.4371   36.771   1.3969   61.032   1.1773   60.614   1.1523 0.4184914 1.647371 
1 1 1   14   15   34 o  114.766   0.7577  131.812   1.7388  131.654   2.4310  131.979   2.4879  114.696   1.0598  114.835   1.0833 -0.1395721 1.515440 
1 1 1   14   15   35 o   48.154   0.8513   23.295   0.8170   24.663   1.1324   21.809   1.1798   49.637   1.1407   46.672   1.2639 2.965069 1.702537 
1 1 1   14   15   36 f   78.620   0.7121   61.914   1.1163   62.517   1.5247   61.217   1.6390   79.036   0.9645   78.205   1.0479 0.8314743 1.424221 
1 1 1   14   15   37 o   76.736   0.6901   58.895   1.0574   58.219   1.4510   59.660   1.5440   76.268   0.9513   77.203   1.0000 -0.9343185 1.380168 
1 1 1   14   15   38 o   54.117   0.7160   29.266   0.7688   28.908   1.0220   29.733   1.1668   53.740   0.9509   54.494   1.0706 -0.7541046 1.431915 
1 1 1   14   15   39 f   37.563   0.8447   14.011   0.6278   13.350   0.8215   14.940   0.9734   36.511   1.1251   38.616   1.2603 -2.105347 1.689428 
1 1 1   14   15   40 o   58.376   0.7906   34.140   0.9174   34.073   1.3747   34.194   1.2319   58.319   1.1786   58.432   1.0541 -0.1137352 1.581208 
1 1 1   14   15   41 o   91.905   0.7486   84.571   1.3751   83.546   1.9054   85.686   1.9865   91.326   1.0432   92.484   1.0740 -1.157738 1.497204 
1 1 1   14   15   42 o   97.116   0.6623   94.205   1.2787   92.234   1.7097   96.707   1.9264   95.973   0.8907   98.259   0.9803 -2.285652 1.324516 
1 1 1   14   15   43 o   17.018   1.6557   2.9262   0.5632   2.9064   0.7815   2.9477   0.8122   16.960   2.3040   17.075   2.3784 -0.1145363 3.311395 
1 1 1   14   15   44 o   42.112   0.7268   17.705   0.6107   16.752   0.8287   18.836   0.9033   40.880   1.0136   43.345   1.0419 -2.465317 1.453637 
1 1 1   14   15   45 o   30.776   0.6795   9.4991   0.4136   9.5185   0.5463   9.4731   0.6332   30.818   0.8863   30.733   1.0301 0.8551598E-01 1.358963 
1 1 1   14   15   46 o   11.599   1.5354   1.6325   0.3288   2.2684   0.4220   0.6504   0.5245   15.015   1.4053   8.1823   2.7303 6.832941 3.070745 
1 1 1   14   15   47 o   9.1425   1.6316   0.9371   0.3052   1.1678   0.3874   0.5593   0.4957   10.578   1.9001   7.7069   2.6530 2.871109 3.263258 
1 1 1   14   15   48 o   13.890   1.1173   2.0783   0.2904   2.5452   0.3815   1.4348   0.4479   15.900   1.1998   11.880   1.8852 4.020148 2.234598 
1 1 1   14   15   49 o   44.799   0.4066   20.127   0.3637   20.532   0.5033   19.684   0.5263   45.275   0.5558   44.324   0.5936 0.9510536 0.8132042 
1 1 1   14   15   50 o   16.700   0.6851   2.8744   0.2222   3.1744   0.2918   2.4602   0.3428   17.777   0.8206   15.623   1.0972 2.154262 1.370174 
1 1 1   14   15   51 o   10.053   1.1234   1.0719   0.2120   1.1669   0.2744   0.9311   0.3340   10.733   1.2781   9.3722   1.8479 1.361176 2.246845 
1 1 1   14   15   52 o   22.680   0.3622   5.1425   0.1640   5.5394   0.2387   4.7871   0.2258   23.508   0.5077   21.853   0.5167 1.655487 0.7243934 
1 1 1   14   15   53 o   17.261   0.7767   3.0320   0.2670   3.1835   0.3670   2.8617   0.3890   17.734   1.0347   16.788   1.1587 0.9458313 1.553480 
1 1 1   14   15   54 o   27.479   0.4838   7.5998   0.2654   7.6049   0.3643   7.5941   0.3874   27.494   0.6625   27.463   0.7053 0.3059006E-01 0.9676219 
1 1 1   14   15   55 o   5.9065   1.4934   0.3289   0.2258   0.2458   0.3181   0.4134   0.3207   5.4819   2.0886   6.3311   2.1350 -0.8491945 2.986737 
1 1 1   14   15   56 o   10.729   0.9386   1.1979   0.1999   1.2854   0.2739   1.0981   0.2924   11.177   1.2252   10.281   1.4222 0.8962641 1.877125 
1 1 1   14   15   57 o   15.577   0.6104   2.4521   0.1893   2.1462   0.2571   2.8142   0.2797   14.516   0.8855   16.637   0.8405 -2.121271 1.220859 
1 1 1   14   15   58 o   8.7303   1.1266   0.9012   0.1803   1.1029   0.2318   0.5918   0.2871   10.304   1.1247   7.1564   1.9523 3.147743 2.253102 
1 1 1   14   15   59 o   14.770   0.5217   2.2428   0.1528   2.4769   0.2113   1.9861   0.2213   15.607   0.6770   13.932   0.7940 1.674791 1.043494 
1 1 1   14   15   60 o   11.445   0.6112   1.3415   0.1390   1.2458   0.1843   1.4680   0.2117   10.987   0.8385   11.903   0.8894 -0.9164248 1.222386 
1 1 1   14   15   61 o   3.6725   1.0781   0.0699   0.1316   0.1242   0.1860   0.0155   0.1861   3.9430   1.5716   3.4021   1.4763 0.5408144 2.156257 
1 1 1   14   15   62 o   13.851   0.4190   1.9615   0.1161   1.9510   0.1647   1.9718   0.1636   13.812   0.5960   13.889   0.5889 -0.7714844E-01 0.8379136 
1 1 1   14   15   63 o   4.5854   0.9917   0.2476   0.1012   0.3024   0.1431   0.1928   0.1432   5.0446   1.3792   4.1263   1.4254 0.9183350 1.983438 
1 1 1   14   15   64 o   2.9588   0.9118   0.0184   0.1015  -0.0078   0.1376   0.0497   0.1503   2.7688   1.2311   3.1488   1.3453 -0.3799970 1.823617 
1 1 1   14   15   65 o   3.7870   0.9565   0.1698   0.0910   0.1431   0.1198   0.2061   0.1399   3.5304   1.2955   4.0435   1.4075 -0.5131364 1.912959 
1 1 1   14   15   66 o   8.3971   0.4672   0.7471   0.0761   0.7268   0.1223   0.7600   0.0971   8.2472   0.7417   8.5471   0.5683 -0.2999611 0.9343320 
1 1 1   14   15   67 o   6.3925   0.6068   0.4721   0.0706   0.3416   0.1085   0.5677   0.0929   5.4314   1.0363   7.3537   0.6315 -1.922356 1.213547 
1 1 1   14   15   68 o   2.4150   0.7271   0.0077   0.0642  -0.0464   0.0892   0.0657   0.0924   2.0437   0.9410   2.7863   1.1088 -0.7426555 1.454265 
1 1 1   14   15   69 o   2.1637   0.6980  -0.0362   0.0671  -0.0164   0.0888  -0.0627   0.1027   2.1946   0.9819   2.1328   0.9925 0.6177258E-01 1.396084 
1 1 1   14   15   70 o   2.3760   0.7221   0.0007   0.0646  -0.0568   0.0908   0.0599   0.0921   2.0146   0.9359   2.7374   1.1001 -0.7227943 1.444280 
1 1 1   14   15   71 o   2.2412   0.7041  -0.0081   0.0624  -0.0001   0.0809  -0.0199   0.0982   2.1994   0.9638   2.2830   1.0267 -0.8357787E-01 1.408185 
1 1 1   14   15   72 o   2.5706   0.7053   0.0570   0.0519   0.0676   0.0746   0.0469   0.0723   2.6763   1.0137   2.4648   0.9808 0.2115128 1.410510 
1 1 1   14   15   73 o   2.7408   0.6659   0.0744   0.0504  -0.0071   0.0804   0.1272   0.0647   2.1484   0.9497   3.3331   0.9338 -1.184760 1.331840 
1 1 1   14   16    0 o   58.804   1.8079   34.788   2.9947   34.788   2.9947   34.788   2.9947   58.804   2.5568   58.804   2.5568 0.000000 0.000000 
1 1 1   14   16    1 o  113.723   1.3688  129.396   3.1123  133.652   4.4156  125.195   4.3875  115.582   1.9102  111.864   1.9611 3.717880 2.737626 
1 1 1   14   16    2 o  202.588   1.3822  410.633   5.5999  414.589   7.9074  406.653   7.9316  203.567   1.9422  201.608   1.9671 1.958923 2.764355 
1 1 1   14   16    3 o  222.876   1.4214  496.420   6.3191  504.488   9.3167  489.547   8.5995  224.548   2.0745  221.205   1.9438 3.342941 2.842896 
1 1 1   14   16    4 o  276.285   1.5864  763.401   8.7621  777.668   12.615  750.102   12.179  278.776   2.2626  273.793   2.2242 4.982422 3.172732 
1 1 1   14   16    5 o  273.116   1.6454  746.196   8.9858  735.291   12.541  757.701   12.882  271.067   2.3132  275.165   2.3407 -4.097534 3.290899 
1 1 1   14   16    6 o   51.400   1.9527   26.496   2.0027   24.526   2.8420   28.440   2.8226   49.496   2.8710   53.304   2.6476 -3.808178 3.905435 
1 1 1   14   16    7 o  219.703   1.7955  484.667   7.7637  474.278   12.041  492.060   10.157  217.663   2.7659  221.743   2.2903 -4.079987 3.591053 
1 1 1   14   16    8 o   93.194   1.2722   86.888   2.3710   86.663   3.3256   87.121   3.3813   93.071   1.7866   93.316   1.8118 -0.2450638 2.544496 
1 1 1   14   16    9 o   50.837   2.1407   25.886   2.1751   24.703   3.0674   27.083   3.0847   49.666   3.0880   52.007   2.9657 -2.341198 4.281477 
1 1 1   14   16   10 o  110.392   1.2821  121.940   2.8272  122.220   3.9060  121.631   4.0975  110.526   1.7670  110.257   1.8581 0.2698059 2.564159 
1 1 1   14   16   11 o  148.759   1.1739  221.228   3.4896  217.653   4.8224  225.159   5.0560  147.499   1.6347  150.019   1.6851 -2.519760 2.347746 
1 1 1   14   16   12 o   79.793   1.2762   63.630   2.0338   65.047   2.9677   62.375   2.7927   80.629   1.8403   78.957   1.7685 1.671715 2.552312 
1 1 1   14   16   13 o   97.654   1.1510   95.471   2.2463   93.333   3.2171   97.505   3.1380   96.586   1.6654   98.723   1.5893 -2.137489 2.302037 
1 1 1   14   16   14 o   50.860   1.7842   25.887   1.8086   26.024   2.6747   25.772   2.4549   50.981   2.6233   50.739   2.4192 0.2427902 3.568468 
1 1 1   14   16   15 o  302.109   1.6219  913.836   9.7955  920.496   13.682  906.832   14.030  303.243   2.2560  300.974   2.3308 2.269409 3.243760 
1 1 1   14   16   16 f  182.607   1.1928  333.627   4.3526  334.407   6.2857  332.909   6.0332  182.810   1.7192  182.404   1.6538 0.4057007 2.385514 
1 1 1   14   16   17 o   96.024   1.1661   92.298   2.2219   92.537   2.9642   91.993   3.3566   96.169   1.5412   95.878   1.7505 0.2911682 2.332234 
1 1 1   14   16   18 o  167.586   1.1607  280.281   3.8666  287.717   5.8326  274.450   5.1645  169.559   1.7199  165.614   1.5592 3.944382 2.321486 
1 1 1   14   16   19 o   92.688   1.0001   85.810   1.8514   83.327   2.5390   88.629   2.7055   91.260   1.3911   94.117   1.4373 -2.856911 2.000260 
1 1 1   14   16   20 o   68.687   1.2188   47.186   1.6173   47.089   2.0375   47.351   2.6589   68.600   1.4851   68.775   1.9330 -0.1754913 2.437649 
1 1 1   14   16   21 o  153.092   1.0179  234.531   3.1161  235.241   4.3662  233.794   4.4486  153.329   1.4238  152.855   1.4552 0.4741821 2.035862 
1 1 1   14   16   22 o  104.640   0.9151  109.507   1.9138  110.756   2.7650  108.358   2.6516  105.212   1.3140  104.068   1.2740 1.143379 1.830204 
1 1 1   14   16   23 o  148.494   0.9509  220.584   2.8236  223.870   4.0362  217.435   3.9515  149.576   1.3492  147.412   1.3403 2.164749 1.901783 
1 1 1   14   16   24 o   37.344   1.4298   14.013   1.0640   14.697   1.4676   13.255   1.5449   38.311   1.9153   36.377   2.1235 1.933762 2.859653 
1 1 1   14   16   25 o  156.477   0.9559  245.028   2.9915  244.530   4.2210  245.530   4.2402  156.317   1.3501  156.636   1.3535 -0.3190308 1.911779 
1 1 1   14   16   26 o   30.657   1.5845   9.3511   0.9679   8.4228   1.3091   10.470   1.4375   28.990   2.2578   32.324   2.2237 -3.333473 3.168991 
1 1 1   14   16   27 o   67.761   0.8728   45.966   1.1820   46.519   1.6459   45.378   1.6985   68.182   1.2070   67.339   1.2612 0.8431625 1.745651 
1 1 1   14   16   28 o   71.345   0.8762   50.835   1.2450   49.858   1.6778   52.032   1.8572   70.586   1.1885   72.104   1.2879 -1.518494 1.752476 
1 1 1   14   16   29 o   66.544   0.8331   44.357   1.1068   45.126   1.5281   43.509   1.6053   67.153   1.1378   65.935   1.2174 1.217484 1.666276 
1 1 1   14   16   30 o   73.960   0.7780   54.743   1.1498   54.841   1.5951   54.637   1.6590   74.029   1.0773   73.890   1.1226 0.1396332 1.555916 
1 1 1   14   16   31 f   23.412   1.6464   5.4923   0.7654   5.4374   1.0209   5.5628   1.1567   23.283   2.1924   23.541   2.4567 -0.2577801 3.292716 
1 1 1   14   16   32 o   89.842   0.7380   80.610   1.3241   77.833   1.8144   83.775   1.9368   88.191   1.0287   91.494   1.0584 -3.302780 1.475973 
1 1 1   14   16   33 o   64.496   0.7759   41.705   0.9985   42.869   1.3777   40.418   1.4491   65.448   1.0525   63.544   1.1402 1.903603 1.551750 
1 1 1   14   16   34 o   50.959   0.8473   26.015   0.8611   26.208   1.1766   25.791   1.2635   51.166   1.1498   50.753   1.2448 0.4132729 1.694589 
1 1 1   14   16   35 o   32.117   1.1463   10.251   0.7265   9.8238   0.9446   10.870   1.1368   31.310   1.5085   32.924   1.7264 -1.613857 2.292587 
1 1 1   14   16   36 o   35.805   1.1426   12.851   0.8132   12.892   1.2208   12.817   1.0902   35.852   1.7025   35.758   1.5244 0.9404755E-01 2.285259 
1 1 1   14   16   37 o   63.052   0.7113   39.771   0.8907   39.545   1.1895   40.059   1.3439   62.853   0.9463   63.252   1.0624 -0.3986130 1.422681 
1 1 1   14   16   38 o   49.238   0.8142   24.280   0.7978   24.319   1.1892   24.247   1.0759   49.270   1.2068   49.205   1.0933 0.6505966E-01 1.628424 
1 1 1   14   16   39 o  111.321   0.7247  124.040   1.6112  122.889   2.2145  125.335   2.3486  110.776   0.9995  111.865   1.0497 -1.088669 1.449485 
1 1 1   14   16   40 o   37.078   0.7905   13.734   0.5805   13.482   0.7659   14.074   0.8899   36.685   1.0439   37.472   1.1874 -0.7869873 1.581018 
1 1 1   14   16   41 o   91.462   0.6654   83.523   1.2050   81.990   1.5890   85.599   1.8486   90.486   0.8780   92.437   0.9999 -1.950974 1.330720 
1 1 1   14   16   42 o   45.993   0.6201   21.195   0.5665   21.250   0.7586   21.125   0.8518   46.065   0.8233   45.921   0.9275 0.1446724 1.240200 
1 1 1   14   16   43 o   47.457   0.5955   22.493   0.5613   22.002   0.7476   23.128   0.8498   46.869   0.7976   48.044   0.8844 -1.175129 1.190942 
1 1 1   14   16   44 o   53.557   0.5968   28.776   0.6370   28.322   0.9370   29.167   0.8686   53.158   0.8813   53.956   0.8049 -0.7975655 1.193589 
1 1 1   14   16   45 o   12.240   1.7535   1.5650   0.4136   1.3401   0.5585   1.8381   0.6156   11.243   2.5430   13.236   2.4150 -1.992216 3.506989 
1 1 1   14   16   46 o   26.463   0.7805   7.0419   0.4119   7.1091   0.5635   6.9648   0.6038   26.604   1.0590   26.322   1.1469 0.2815762 1.561060 
1 1 1   14   16   47 o   24.970   0.7384   6.3732   0.3260   6.4986   0.3826   6.0415   0.6225   25.457   0.7515   24.483   1.2712 0.9739151 1.476776 
1 1 1   14   16   48 o   12.789   1.0700   1.7410   0.2588   2.0262   0.3356   1.3226   0.4065   14.179   1.1835   11.399   1.7829 2.779963 2.139964 
1 1 1   14   16   49 o   15.889   0.7487   2.5889   0.2276   2.7110   0.2870   2.3822   0.3735   16.422   0.8739   15.356   1.2159 1.065527 1.497383 
1 1 1   14   16   50 o   23.566   0.4750   5.6555   0.2172   5.9484   0.2798   5.2112   0.3446   24.357   0.5744   22.775   0.7566 1.581472 0.9499463 
1 1 1   14   16   51 o   22.944   0.4083   5.2348   0.1779   5.1367   0.2186   5.4274   0.3063   22.639   0.4827   23.249   0.6587 -0.6096630 0.8166118 
1 1 1   14   16   52 o   18.113   0.4315   3.2721   0.1477   3.2253   0.1808   3.3659   0.2562   17.932   0.5042   18.294   0.7003 -0.3610897 0.8629195 
1 1 1   14   16   53 o   26.077   0.2085   6.8169   0.1086   7.0768   0.1520   6.5455   0.1553   26.587   0.2858   25.568   0.3037 1.019400 0.4170201 
1 1 1   14   16   54 o   13.897   0.6739   2.1204   0.1313   2.1940   0.1433   1.7366   0.3273   14.784   0.4848   13.011   1.2577 1.773115 1.347891 
1 1 1   14   16   55 o   22.732   0.5020   5.2039   0.2276   5.7760   0.3306   4.6886   0.3138   23.923   0.6911   21.542   0.7284 2.380283 1.004056 
1 1 1   14   16   56 o   10.604   0.8515   1.1613   0.1795   1.1449   0.2406   1.1819   0.2697   10.537   1.1415   10.670   1.2639 -0.1327667 1.703064 
1 1 1   14   16   57 o   5.4877   1.2912   0.3036   0.1708   0.1776   0.2282   0.4641   0.2575   4.5896   1.7631   6.3857   1.8869 -1.796198 2.582391 
1 1 1   14   16   58 f   6.4656   1.2373   0.4981   0.1667   0.5831   0.2132   0.3642   0.2674   7.2187   1.5241   5.7125   1.9494 1.506167 2.474508 
1 1 1   14   16   59 o   4.3977   1.1658   0.1855   0.1390   0.2028   0.1896   0.1655   0.2044   4.4811   1.6310   4.3144   1.6661 0.1666718 2.331536 
1 1 1   14   16   60 o   12.837   0.4935   1.6914   0.1262   1.6884   0.1713   1.6949   0.1868   12.840   0.6669   12.835   0.7276 0.4215240E-02 0.9870188 
1 1 1   14   16   61 o   3.2291   0.9926   0.0133   0.1194   0.0258   0.1718   0.0016   0.1661   3.3067   1.4263   3.1515   1.3809 0.1552474 1.985268 
1 1 1   14   16   62 o   3.0919   0.9514   0.0160   0.1095   0.0223   0.1626   0.0108   0.1482   3.1773   1.3792   3.0065   1.3109 0.1707544 1.902840 
1 1 1   14   16   63 o   12.811   0.3539   1.6840   0.0904   1.7124   0.1237   1.6516   0.1324   12.940   0.4781   12.682   0.5220 0.2584829 0.7078530 
1 1 1   14   16   64 o   3.5526   0.9378   0.1438   0.0892   0.1417   0.1204   0.1464   0.1327   3.5198   1.2977   3.5854   1.3542 -0.6562805E-01 1.875563 
1 1 1   14   16   65 o   2.5991   0.8146  -0.0007   0.0842  -0.0223   0.1171   0.0225   0.1212   2.4671   1.1146   2.7311   1.1883 -0.2640467 1.629193 
1 1 1   14   16   66 o   6.2972   0.6398   0.4566   0.0746   0.3524   0.1138   0.5348   0.0987   5.4917   1.0746   7.1027   0.6946 -1.610974 1.279561 
1 1 1   14   16   67 o   2.6478   0.7951   0.0281   0.0728   0.0654   0.1125   0.0013   0.0954   2.9241   1.2007   2.3715   1.0427 0.5526156 1.590251 
1 1 1   14   16   68 o   5.0305   0.5225   0.2711   0.0523   0.2442   0.0743   0.2975   0.0737   4.7640   0.7801   5.2971   0.6954 -0.5330777 1.045076 
1 1 1   14   16   69 o   3.3043   0.7874   0.1168   0.0581   0.1556   0.1047   0.0995   0.0698   3.6169   1.2198   2.9918   0.9960 0.6251204 1.574750 
1 1 1   14   16   70 o   4.0160   0.6673   0.1858   0.0537   0.1319   0.0750   0.2423   0.0768   3.3749   1.0232   4.6571   0.8567 -1.282277 1.334544 
1 1 1   14   16   71 o   2.0860   0.6466  -0.0026   0.0517   0.0031   0.0727  -0.0085   0.0736   2.1185   0.9208   2.0534   0.9081 0.6513596E-01 1.293291 
1 1 1   14   16   72 o   3.7128   0.6386   0.1576   0.0477   0.1190   0.0671   0.1969   0.0677   3.2260   0.9656   4.1996   0.8359 -0.9736261 1.277172 
1 1 1   14   17    0 o   39.185   2.2646   15.673   2.4774   15.673   2.4774   15.673   2.4774   39.185   3.2027   39.185   3.2027 0.000000 0.000000 
1 1 1   14   17    1 o  176.419   1.1917  311.210   4.1988  314.481   6.1148  308.292   5.7757  177.294   1.7245  175.544   1.6451 1.749390 2.383303 
1 1 1   14   17    2 o  186.302   1.2119  347.071   4.5073  350.124   6.5895  344.387   6.1788  187.069   1.7612  185.535   1.6651 1.533981 2.423763 
1 1 1   14   17    3 o  116.652   1.1114  136.130   2.5928  137.695   3.6741  134.577   3.6596  117.320   1.5659  115.984   1.5776 1.335907 2.222802 
1 1 1   14   17    4 o  160.515   1.1217  257.762   3.6008  258.706   5.0837  256.812   5.1011  160.810   1.5806  160.220   1.5919 0.5899506 2.243346 
1 1 1   14   17    5 f  255.653   1.4147  653.891   7.2323  661.199   10.337  646.884   10.122  257.051   2.0108  254.255   1.9905 2.796066 2.829368 
1 1 1   14   17    6 o  128.898   1.1746  166.238   3.0273  171.531   4.2931  161.003   4.2694  130.939   1.6393  126.856   1.6828 4.083366 2.349296 
1 1 1   14   17    7 o  145.265   1.1230  210.974   3.2608  214.916   4.7092  207.344   4.5195  146.567   1.6065  143.963   1.5697 2.603668 2.246037 
1 1 1   14   17    8 o  169.777   1.1935  288.227   4.0442  290.839   5.9264  285.952   5.5326  170.493   1.7380  169.060   1.6363 1.433350 2.387074 
1 1 1   14   17    9 o   69.149   1.3865   47.922   1.9147   50.136   2.6811   45.618   2.7352   70.783   1.8939   67.515   2.0256 3.268005 2.773082 
1 1 1   14   17   10 o  185.808   1.2663  345.021   4.6801  341.326   6.2820  349.630   7.0161  184.697   1.7006  186.919   1.8768 -2.221603 2.532666 
1 1 1   14   17   11 o   43.144   1.8302   18.642   1.5790   18.275   2.2353   19.008   2.2308   42.719   2.6163   43.569   2.5601 -0.8500214 3.660460 
1 1 1   14   17   12 o   46.260   1.6932   21.441   1.5597   24.132   2.2340   18.883   2.1785   49.096   2.2751   43.424   2.5084 5.672356 3.386486 
1 1 1   14   17   13 o  247.182   1.4118  611.544   6.9792  613.689   9.9300  609.449   9.8112  247.609   2.0052  246.755   1.9880 0.8549805 2.823666 
1 1 1   14   17   14 o  230.852   1.5854  532.670   7.2456  527.169   9.5652  540.077   11.098  229.476   2.0841  232.229   2.3896 -2.752426 3.170745 
1 1 1   14   17   15 o   28.944   2.4524   8.4661   1.4087   7.4323   2.0247   9.4361   1.9612   27.212   3.7202   30.677   3.1966 -3.464315 4.904899 
1 1 1   14   17   16 o   97.463   1.0355   94.890   2.0148   97.495   2.9563   92.630   2.7532   98.709   1.4975   96.217   1.4307 2.491692 2.071093 
1 1 1   14   17   17 o  110.479   1.0128  122.182   2.2366  120.254   3.2033  124.016   3.1243  109.627   1.4610  111.330   1.4031 -1.703979 2.025668 
1 1 1   14   17   18 o  128.752   1.1699  165.966   3.0107  167.844   4.2011  163.982   4.3167  129.503   1.6220  128.000   1.6862 1.502823 2.339718 
1 1 1   14   17   19 o   33.751   1.9097   11.358   1.2826   13.094   1.8833   9.8567   1.7517   36.146   2.6051   31.356   2.7932 4.789736 3.819494 
1 1 1   14   17   20 o  153.798   1.1712  236.691   3.5989  238.143   5.2160  235.371   4.9720  154.245   1.6908  153.350   1.6211 0.8941345 2.342412 
1 1 1   14   17   21 o   50.979   1.2478   26.021   1.2720   26.447   1.7943   25.591   1.8036   51.399   1.7455   50.558   1.7836 0.8403130 2.495631 
1 1 1   14   17   22 o   32.754   1.7480   10.792   1.1408   11.665   1.5957   9.8788   1.6314   34.118   2.3385   31.389   2.5987 2.728855 3.495970 
1 1 1   14   17   23 o   54.629   1.1461   29.827   1.2512   31.145   1.8157   28.634   1.7265   55.777   1.6277   53.482   1.6141 2.294991 2.292293 
1 1 1   14   17   24 o   58.911   1.0111   34.643   1.1892   33.221   1.6242   36.285   1.7460   57.613   1.4096   60.210   1.4499 -2.596802 2.022174 
1 1 1   14   17   25 o   93.626   0.8514   87.625   1.5916   86.216   2.1815   89.230   2.3275   92.823   1.1751   94.428   1.2324 -1.605476 1.702819 
1 1 1   14   17   26 o   13.997   2.8802   2.0260   0.8769   2.5288   1.1838   1.4146   1.3053   15.538   3.8291   12.456   4.3036 3.081706 5.760444 
1 1 1   14   17   27 o   39.710   1.2037   15.793   0.9555   15.097   1.3429   16.506   1.3597   38.824   1.7295   40.597   1.6746 -1.773521 2.407430 
1 1 1   14   17   28 o   62.126   0.8827   38.639   1.0952   38.778   1.5106   38.486   1.5903   62.245   1.2134   62.007   1.2824 0.2378426 1.765466 
1 1 1   14   17   29 o   96.952   0.7958   94.105   1.5425   96.251   2.1713   91.918   2.1917   98.070   1.1070   95.835   1.1435 2.234985 1.591546 
1 1 1   14   17   30 o   59.563   0.8375   35.458   0.9918   35.034   1.3282   35.992   1.4911   59.165   1.1224   59.962   1.2434 -0.7970619 1.675061 
1 1 1   14   17   31 o   13.375   2.6333   1.8432   0.7232   1.7440   0.9486   1.9811   1.1176   12.943   3.5565   13.808   3.8844 -0.8650379 5.266600 
1 1 1   14   17   32 o   31.556   1.2058   9.9388   0.7530   9.6991   0.9898   10.268   1.1600   31.111   1.5908   32.001   1.8125 -0.8895702 2.411568 
1 1 1   14   17   33 o   96.431   0.7525   93.081   1.4512   94.309   2.0587   91.868   2.0461   97.064   1.0605   95.799   1.0679 1.265068 1.504993 
1 1 1   14   17   34 o   90.677   0.7471   82.308   1.3539   82.493   1.9530   82.136   1.8787   90.773   1.0757   90.580   1.0371 0.1929474 1.494223 
1 1 1   14   17   35 o   96.925   0.7705   93.858   1.4808   92.514   1.9626   95.635   2.2563   96.129   1.0208   97.721   1.1545 -1.592293 1.541041 
1 1 1   14   17   36 o   84.527   0.6831   71.526   1.1546   71.425   1.6166   71.632   1.6496   84.467   0.9570   84.588   0.9751 -0.1207047 1.366231 
1 1 1   14   17   37 o   63.902   0.6743   40.848   0.8605   40.256   1.1809   41.518   1.2564   63.410   0.9312   64.394   0.9755 -0.9831467 1.348599 
1 1 1   14   17   38 o   43.420   0.8441   18.762   0.7262   19.832   1.1175   17.980   0.9555   44.479   1.2562   42.361   1.1278 2.118145 1.688176 
1 1 1   14   17   39 o   45.507   0.6521   20.427   0.5852   18.992   0.7567   22.563   0.9233   43.552   0.8687   47.462   0.9727 -3.910465 1.304138 
1 1 1   14   17   40 o   72.885   0.5733   53.168   0.8347   52.794   1.1497   53.584   1.2137   72.616   0.7916   73.153   0.8296 -0.5368423 1.146649 
1 1 1   14   17   41 o   26.549   0.8686   7.0454   0.4492   6.9534   0.5719   7.1935   0.7258   26.334   1.0859   26.764   1.3559 -0.4306145 1.737123 
1 1 1   14   17   42 o   27.913   0.7819   7.8679   0.4289   8.1089   0.5616   7.5308   0.6642   28.439   0.9874   27.388   1.2126 1.050821 1.563771 
1 1 1   14   17   43 o   7.4224   2.0278   0.2627   0.4415   0.7096   0.6813  -0.0608   0.5796   8.8092   3.1027   6.0356   2.6118 2.773542 4.055621 
1 1 1   14   17   44 o   7.2366   1.7588   0.3173   0.3359  -0.0665   0.4312   0.9093   0.5355   5.1527   2.2415   9.3206   2.7109 -4.167852 3.517607 
1 1 1   14   17   45 o   39.848   0.5298   15.937   0.4163   16.041   0.5460   15.793   0.6435   40.011   0.6823   39.684   0.8108 0.3275871 1.059697 
1 1 1   14   17   46 o   26.114   0.7307   7.0190   0.3539   7.3191   0.4321   6.4076   0.6168   27.010   0.7999   25.218   1.2230 1.792225 1.461358 
1 1 1   14   17   47 o   23.478   0.7624   5.5570   0.3574   5.6929   0.4952   5.4093   0.5163   23.783   1.0412   23.172   1.1141 0.6106205 1.524843 
1 1 1   14   17   48 o   27.779   0.6077   7.7632   0.3372   7.8965   0.4687   7.6200   0.4856   28.030   0.8360   27.527   0.8821 0.5030727 1.215322 
1 1 1   14   17   49 o   24.764   0.4714   6.2039   0.2236   6.3301   0.2801   5.9824   0.3711   25.127   0.5574   24.400   0.7605 0.7270241 0.9428699 
1 1 1   14   17   50 o   5.0336   1.4018   0.1454   0.2051   0.0801   0.2649   0.2431   0.3241   4.4940   1.8431   5.5733   2.1126 -1.079271 2.803626 
1 1 1   14   17   51 o   17.575   0.5126   3.1181   0.1724   3.1415   0.2151   3.0761   0.2883   17.684   0.6082   17.466   0.8254 0.2181492 1.025287 
1 1 1   14   17   52 o   12.759   0.6590   1.6733   0.1614   1.7453   0.2041   1.5535   0.2635   13.155   0.7759   12.364   1.0654 0.7904444 1.317987 
1 1 1   14   17   53 o   20.626   0.3173   4.4157   0.1100   4.5489   0.1263   3.9971   0.2238   21.312   0.2962   19.940   0.5612 1.372435 0.6345873 
1 1 1   14   17   54 o   11.098   0.5395   1.1718   0.1136   1.0301   0.1371   1.4825   0.2029   10.104   0.6783   12.092   0.8392 -1.988297 1.079017 
1 1 1   14   17   55 o   14.581   0.2803   2.1086   0.0740   2.0748   0.0874   2.1946   0.1393   14.388   0.3036   14.774   0.4714 -0.3861389 0.5606915 
1 1 1   14   17   56 o   11.077   0.7712   1.2737   0.1701   1.2849   0.2308   1.2604   0.2516   11.151   1.0351   11.004   1.1434 0.1461964 1.542332 
1 1 1   14   17   57 o   7.0802   1.1210   0.5714   0.1544   0.6170   0.2075   0.5148   0.2311   7.4692   1.4405   6.6913   1.7180 0.7779055 2.241965 
1 1 1   14   17   58 o   8.8222   0.8938   0.8809   0.1449   1.0331   0.1899   0.6689   0.2241   9.9585   0.9536   7.6860   1.5120 2.272495 1.787552 
1 1 1   14   17   59 o   7.6658   0.8127   0.6314   0.1243   0.6664   0.1735   0.5945   0.1781   7.9076   1.0969   7.4241   1.1994 0.4834638 1.625327 
1 1 1   14   17   60 o   9.0381   0.6135   0.8568   0.1096   0.6971   0.1520   1.0295   0.1581   8.1268   0.9351   9.9494   0.7943 -1.822553 1.226925 
1 1 1   14   17   61 o   6.1864   0.8971   0.4412   0.1072   0.4369   0.1563   0.4449   0.1472   6.1275   1.3138   6.2453   1.2220 -0.1178055 1.794203 
1 1 1   14   17   62 o   5.8979   0.8432   0.4072   0.0958   0.3841   0.1392   0.4282   0.1322   5.6874   1.2569   6.1084   1.1244 -0.4210215 1.686417 
1 1 1   14   17   63 o   8.8501   0.4813   0.8288   0.0852   0.8432   0.1197   0.8140   0.1213   8.9360   0.6695   8.7643   0.6917 0.1716948 0.9626768 
1 1 1   14   17   64 o   2.5474   0.8053  -0.0098   0.0843  -0.0045   0.1194  -0.0151   0.1191   2.5749   1.1457   2.5200   1.1320 0.5494070E-01 1.610601 
1 1 1   14   17   65 o   3.6347   0.8612   0.1415   0.0772   0.0692   0.1015   0.2407   0.1190   2.8758   1.1552   4.3935   1.2777 -1.517762 1.722455 
1 1 1   14   17   66 o   2.6115   0.7914   0.0276   0.0730   0.0362   0.0941   0.0147   0.1158   2.5800   1.0816   2.6431   1.1556 -0.6313300E-01 1.582794 
1 1 1   14   17   67 o   4.7578   0.6788   0.2589   0.0622   0.2412   0.0975   0.2711   0.0809   4.5086   1.0914   5.0071   0.8074 -0.4985175 1.357632 
1 1 1   14   17   68 o   5.0362   0.4913   0.2687   0.0495   0.2599   0.0688   0.2781   0.0712   4.9511   0.6944   5.1212   0.6953 -0.1701102 0.9826371 
1 1 1   14   17   69 o   6.6976   0.3417   0.4962   0.0331   0.4106   0.0793   0.5143   0.0364   6.2526   0.6341   7.1426   0.2548 -0.8900046 0.6833637 
1 1 1   14   17   70 o   8.1352   0.2440   0.6910   0.0365   0.7252   0.0444   0.6197   0.0641   8.4798   0.2619   7.7905   0.4116 0.6893325 0.4879017 
1 1 1   14   17   71 o   3.3042   0.6911   0.1268   0.0494   0.1442   0.0661   0.1045   0.0745   3.5479   0.9225   3.0606   1.0292 0.4873610 1.382141 
1 1 1   14   18    0 o  129.595   1.0488  168.053   3.8433  168.053   3.8433  168.053   3.8433  129.595   1.4833  129.595   1.4833 0.000000 0.000000 
1 1 1   14   18    1 o  162.698   1.0902  264.759   3.5467  261.190   4.9529  268.515   5.0812  161.573   1.5327  163.822   1.5508 -2.249039 2.180428 
1 1 1   14   18    2 o  117.766   1.2985  138.745   2.9425  138.948   4.8812  138.630   3.6880  117.822   2.0714  117.710   1.5665 0.1116867 2.597092 
1 1 1   14   18    3 o   59.624   1.3950   35.550   1.6622   33.665   2.3170   37.549   2.3861   57.996   1.9976   61.252   1.9477 -3.255493 2.789968 
1 1 1   14   18    4 o   71.608   1.2196   51.307   1.7463   51.111   2.4438   51.512   2.4963   71.469   1.7097   71.748   1.7397 -0.2785339 2.439158 
1 1 1   14   18    5 o  179.645   1.1273  322.899   4.0502  321.716   5.7017  324.104   5.7545  179.313   1.5899  179.977   1.5987 -0.6636047 2.254642 
1 1 1   14   18    6 o   53.481   1.4764   28.631   1.5787   27.719   2.2225   29.559   2.2430   52.622   2.1117   54.341   2.0638 -1.718941 2.952740 
1 1 1   14   18    7 o  142.375   1.0328  202.763   2.9404  199.926   4.1165  205.718   4.2014  141.359   1.4561  143.391   1.4650 -2.032547 2.065504 
1 1 1   14   18    8 o  119.292   1.1179  142.462   2.6586  143.247   3.6230  141.546   3.9134  119.652   1.5140  118.933   1.6452 0.7188721 2.235798 
1 1 1   14   18    9 o  123.322   1.0317  152.309   2.5419  156.193   3.5441  148.194   3.6478  124.945   1.4183  121.700   1.4987 3.244995 2.063392 
1 1 1   14   18   10 o  125.543   1.0256  157.633   2.5722  159.049   3.7351  156.357   3.5475  126.078   1.4813  125.009   1.4189 1.068642 2.051200 
1 1 1   14   18   11 o   41.999   1.7237   17.684   1.4452   19.024   2.0511   16.362   2.0366   43.583   2.3530   40.415   2.5196 3.168301 3.447493 
1 1 1   14   18   12 o   51.175   1.4577   26.226   1.4911   27.329   2.1146   25.134   2.1029   52.247   2.0237   50.103   2.0986 2.143959 2.915363 
1 1 1   14   18   13 o  166.189   1.1210  276.114   3.7210  271.216   5.1155  281.618   5.4226  164.628   1.5537  167.750   1.6163 -3.122269 2.241912 
1 1 1   14   18   14 o   67.006   1.1302   44.931   1.5143   43.807   2.1335   46.073   2.1498   66.161   1.6123   67.851   1.5842 -1.690781 2.260398 
1 1 1   14   18   15 o   50.090   1.3671   25.107   1.3684   26.568   1.9575   23.711   1.9137   51.515   1.8999   48.664   1.9663 2.850616 2.734194 
1 1 1   14   18   16 o   16.511   3.3920   2.7931   1.1905   2.4544   1.6700   3.1430   1.6975   15.636   4.8445   17.386   4.7490 -1.750152 6.784010 
1 1 1   14   18   17 o   14.869   3.4563   2.1342   1.1905   1.9405   1.7218   2.3115   1.6478   14.482   4.9469   15.256   4.8281 -0.7741880 6.912516 
1 1 1   14   18   18 o   64.544   1.1018   41.714   1.4213   41.164   2.0396   42.232   1.9817   64.130   1.5902   64.959   1.5254 -0.8290482 2.203521 
1 1 1   14   18   19 o   39.070   1.5414   15.235   1.2020   16.239   1.7703   14.376   1.6373   40.259   2.1986   37.881   2.1610 2.378239 3.082868 
1 1 1   14   18   20 o   32.028   1.9157   10.293   1.2237   10.329   1.6705   10.250   1.7975   32.093   2.6026   31.964   2.8118 0.1294861 3.831382 
1 1 1   14   18   21 o   75.978   0.9753   57.704   1.4804   59.270   2.1531   56.299   2.0389   76.954   1.3990   75.002   1.3592 1.951813 1.950526 
1 1 1   14   18   22 o  171.153   1.0558  293.215   3.6138  289.649   5.0918  296.834   5.1297  170.104   1.4967  172.202   1.4895 -2.097717 2.111520 
1 1 1   14   18   23 o   88.712   0.9444   78.723   1.6743   79.785   2.4237   77.753   2.3156   89.283   1.3573   88.141   1.3136 1.141754 1.888866 
1 1 1   14   18   24 o  135.079   0.9762  182.607   2.6176  182.937   3.9520  182.350   3.4939  135.179   1.4618  134.978   1.2942 0.2008667 1.952399 
1 1 1   14   18   25 o  112.730   0.8911  127.363   2.0061  131.379   2.7920  123.078   2.8842  114.573   1.2184  110.888   1.3005 3.684914 1.782115 
1 1 1   14   18   26 o   82.535   0.9118   68.208   1.5036   68.644   2.0843   67.735   2.1711   82.812   1.2584   82.258   1.3197 0.5540848 1.823540 
1 1 1   14   18   27 o   80.349   0.8473   64.502   1.3574   63.188   1.8412   66.067   2.0092   79.457   1.1586   81.242   1.2365 -1.785126 1.694516 
1 1 1   14   18   28 o   57.827   0.9878   33.511   1.1400   33.912   1.5682   33.060   1.6603   58.198   1.3473   57.457   1.4448 0.7409515 1.975514 
1 1 1   14   18   29 o  114.496   0.8984  131.335   2.0521  132.475   2.8116  130.036   3.0019  115.033   1.2221  113.959   1.3171 1.073792 1.796747 
1 1 1   14   18   30 o   47.629   0.9479   22.855   0.8960   24.078   1.2151   21.398   1.3264   49.038   1.2390   46.219   1.4349 2.819141 1.895777 
1 1 1   14   18   31 o   61.295   0.8446   37.656   1.0342   38.574   1.4394   36.676   1.4869   62.071   1.1595   60.519   1.2284 1.551189 1.689214 
1 1 1   14   18   32 o   94.336   0.7738   89.013   1.4593   86.083   2.0266   92.166   2.1028   92.726   1.0928   95.946   1.0959 -3.219833 1.547624 
1 1 1   14   18   33 o   33.869   1.0550   11.480   0.7093   11.345   0.9445   11.654   1.0741   33.646   1.4036   34.091   1.5753 -0.4451714 2.109934 
1 1 1   14   18   34 o   42.627   0.8470   18.200   0.7185   18.187   0.9688   18.216   1.0711   42.614   1.1367   42.640   1.2559 -0.2637482E-01 1.693960 
1 1 1   14   18   35 o   27.046   1.1233   7.3944   0.6020   7.8518   0.8143   6.8433   0.8938   27.983   1.4550   26.110   1.7117 1.872553 2.246532 
1 1 1   14   18   36 o   27.173   1.0439   7.4131   0.5636   7.4563   0.7560   7.3591   0.8455   27.267   1.3862   27.078   1.5612 0.1888962 2.087831 
1 1 1   14   18   37 o   53.651   0.6374   28.881   0.6822   29.810   0.9416   27.854   0.9898   54.565   0.8629   52.738   0.9385 1.827087 1.274850 
1 1 1   14   18   38 o   9.5345   2.1808   0.9077   0.4876   1.1536   0.6265   0.5299   0.7765   10.497   2.8931   8.5716   3.2641 1.925767 4.361694 
1 1 1   14   18   39 o   14.794   1.5600   2.2015   0.4558   2.1512   0.5959   2.2725   0.7075   14.602   2.0404   14.986   2.3604 -0.3841553 3.120059 
1 1 1   14   18   40 o   54.019   0.5671   29.255   0.6111   29.634   0.8376   28.824   0.8934   54.396   0.7700   53.641   0.8327 0.7550316 1.134146 
1 1 1   14   18   41 o   34.004   0.6544   11.593   0.4387   11.601   0.5742   11.581   0.6801   34.025   0.8437   33.982   1.0007 0.4293060E-01 1.308890 
1 1 1   14   18   42 f   34.459   0.7023   11.888   0.4835   12.401   0.7046   11.431   0.6646   35.160   1.0020   33.758   0.9843 1.401306 1.404597 
1 1 1   14   18   43 o   25.820   0.7363   6.7574   0.3747   7.1269   0.4979   6.2748   0.5690   26.652   0.9341   24.988   1.1385 1.664103 1.472656 
1 1 1   14   18   44 o   17.313   0.9498   3.0626   0.3215   3.2418   0.4206   2.8108   0.4987   17.947   1.1718   16.678   1.4951 1.269112 1.899603 
1 1 1   14   18   45 o   19.027   0.8018   3.6857   0.2963   3.8287   0.3805   3.4657   0.4721   19.518   0.9748   18.536   1.2734 0.9813232 1.603673 
1 1 1   14   18   46 o   32.519   0.4936   10.622   0.3178   10.716   0.4219   10.500   0.4832   32.691   0.6454   32.346   0.7470 0.3445320 0.9871345 
1 1 1   14   18   47 o   22.452   0.6254   5.1843   0.2724   5.6417   0.3550   4.5295   0.4248   23.702   0.7490   21.202   1.0017 2.500132 1.250777 
1 1 1   14   18   48 o   18.135   0.6800   3.3460   0.2364   3.4275   0.2968   3.2048   0.3907   18.461   0.8039   17.808   1.0970 0.6531258 1.360051 
1 1 1   14   18   49 o   21.435   0.6420   4.7428   0.2362   4.8520   0.2733   4.4206   0.4693   21.983   0.6215   20.888   1.1234 1.095127 1.283916 
1 1 1   14   18   50 o   26.943   0.4883   7.3078   0.2627   7.3865   0.3631   7.2214   0.3806   27.100   0.6700   26.786   0.7105 0.3141441 0.9765394 
1 1 1   14   18   51 o   26.668   0.3408   7.1952   0.1702   7.3084   0.2079   6.9654   0.2962   27.005   0.3849   26.331   0.5625 0.6737499 0.6815928 
1 1 1   14   18   52 o   6.4713   1.2426   0.4509   0.1635   0.4162   0.2149   0.4985   0.2519   6.1935   1.6889   6.7491   1.8232 -0.5555592 2.485247 
1 1 1   14   18   53 f   4.8736   1.1711   0.2328   0.1444   0.3326   0.1885   0.0912   0.2246   5.5527   1.6062   4.1944   1.7048 1.358307 2.342216 
1 1 1   14   18   54 o   23.852   0.2548   5.7806   0.1090   5.8750   0.1289   5.5437   0.2042   24.216   0.2662   23.488   0.4346 0.7282982 0.5096124 
1 1 1   14   18   55 o   3.6028   1.0451   0.0461   0.1232  -0.0284   0.1680   0.1327   0.1811   3.1330   1.3806   4.0726   1.5693 -0.9396203 2.090132 
1 1 1   14   18   56 o   19.541   0.2748   3.9161   0.0854   3.9671   0.0956   3.7156   0.1897   19.896   0.2404   19.186   0.4943 0.7094555 0.5496033 
1 1 1   14   18   57 o   10.037   0.3735   0.9657   0.0527   0.9445   0.0567   1.1004   0.1427   9.6989   0.2923   10.376   0.6875 -0.6767988 0.7470778 
1 1 1   14   18   58 o   8.4167   0.7432   0.7494   0.1249   0.6941   0.1715   0.8117   0.1822   8.0829   1.0609   8.7505   1.0410 -0.6675882 1.486319 
1 1 1   14   18   59 o   12.007   0.4657   1.4800   0.1117   1.4457   0.1538   1.5183   0.1625   11.865   0.6480   12.149   0.6690 -0.2837448 0.9313915 
1 1 1   14   18   60 f   6.3290   0.8601   0.4517   0.1061   0.3463   0.1456   0.5707   0.1548   5.4174   1.3480   7.2407   1.0688 -1.823313 1.720259 
1 1 1   14   18   61 o   3.4505   0.9597   0.1010   0.1019   0.0190   0.1463   0.1782   0.1419   2.9721   1.2993   3.9288   1.4129 -0.9566953 1.919477 
1 1 1   14   18   62 o   5.3170   0.8687   0.3453   0.0906   0.3416   0.1281   0.3491   0.1281   5.2829   1.2338   5.3512   1.2233 -0.6830645E-01 1.737430 
1 1 1   14   18   63 o   2.7662   0.8369   0.0353   0.0824   0.0422   0.1192   0.0290   0.1139   2.8261   1.2027   2.7063   1.1642 0.1198645 1.673850 
1 1 1   14   18   64 o   3.1449   0.8168   0.0918   0.0743   0.0013   0.1078   0.1738   0.1026   2.4976   1.1026   3.7921   1.2055 -1.294556 1.633698 
1 1 1   14   18   65 o   4.8549   0.7452   0.2792   0.0713   0.3204   0.0952   0.2266   0.1075   5.4047   0.8804   4.3051   1.2025 1.099658 1.490383 
1 1 1   14   18   66 f   3.8875   0.7592   0.1730   0.0640   0.1041   0.0865   0.2563   0.0951   3.0920   1.1038   4.6831   1.0426 -1.591142 1.518378 
1 1 1   14   18   67 o   2.3989   0.7182   0.0076   0.0645  -0.0750   0.0985   0.0695   0.0853   2.0314   0.9530   2.7663   1.0747 -0.7349050 1.436411 
1 1 1   14   18   68 o   3.3693   0.7398   0.1246   0.0610   0.0455   0.0866   0.2029   0.0861   2.5806   1.0552   4.1580   1.0373 -1.577461 1.479613 
1 1 1   14   18   69 o   2.9347   0.7371   0.0918   0.0547   0.1057   0.0761   0.0769   0.0786   3.0773   1.0403   2.7921   1.0446 0.2852564 1.474269 
1 1 1   14   18   70 o   5.7902   0.3544   0.3469   0.0408   0.3857   0.0577   0.3079   0.0578   6.1260   0.4706   5.4544   0.5300 0.6716456 0.7088431 
1 1 1   14   19    0 o  319.859   1.6550  1024.05   14.971  1024.05   14.971  1024.05   14.971  319.859   2.3405  319.859   2.3405 0.000000 0.000000 
1 1 1   14   19    1 o  103.330   1.1865  106.833   2.4407  107.096   3.6328  106.617   3.2951  103.443   1.7559  103.218   1.5962 0.2242508 2.372996 
1 1 1   14   19    2 o  180.096   1.2387  324.375   4.4504  328.087   6.5471  321.187   6.0679  181.048   1.8081  179.145   1.6936 1.903778 2.477393 
1 1 1   14   19    3 o   86.729   1.0620   75.278   1.8408   75.021   2.6529   75.516   2.5563   86.586   1.5320   86.873   1.4713 -0.2877426 2.124049 
1 1 1   14   19    4 o   35.058   1.9416   12.317   1.3603   11.677   1.9103   12.975   1.9376   34.134   2.7982   35.983   2.6924 -1.849152 3.883151 
1 1 1   14   19    5 o   71.953   1.2202   51.818   1.7558   51.451   2.4842   52.184   2.4820   71.698   1.7324   72.208   1.7187 -0.5096512 2.440332 
1 1 1   14   19    6 o  152.630   1.0252  233.103   3.1295  232.950   4.4042  233.259   4.4475  152.580   1.4433  152.681   1.4565 -0.1002502 2.050446 
1 1 1   14   19    7 o   79.156   1.0562   62.689   1.6717   60.744   2.3490   64.685   2.3796   77.912   1.5075   80.401   1.4799 -2.489273 2.112440 
1 1 1   14   19    8 o   59.042   1.2428   34.890   1.4663   36.793   2.0890   33.042   2.0587   60.630   1.7228   57.454   1.7916 3.175266 2.485552 
1 1 1   14   19    9 o   79.086   1.2545   62.749   1.9780   64.738   2.7181   60.510   2.8838   80.425   1.6898   77.747   1.8546 2.677971 2.509018 
1 1 1   14   19   10 o  198.991   1.1514  396.300   4.5821  397.701   6.4994  394.916   6.4610  199.340   1.6302  198.641   1.6263 0.6987915 2.302706 
1 1 1   14   19   11 o   67.485   1.0898   45.573   1.4708   44.995   2.0674   46.165   2.0928   67.052   1.5416   67.919   1.5407 -0.8663025 2.179510 
1 1 1   14   19   12 o   46.690   1.3798   21.821   1.2877   21.652   1.7870   22.004   1.8573   46.503   1.9213   46.877   1.9810 -0.3745842 2.759689 
1 1 1   14   19   13 o   30.574   1.9494   9.4041   1.1823   10.912   1.6874   7.9495   1.6571   32.995   2.5570   28.152   2.9432 4.843658 3.898778 
1 1 1   14   19   14 o   54.110   1.2427   29.289   1.3441   30.568   1.9294   28.082   1.8736   55.257   1.7459   52.962   1.7688 2.295460 2.485316 
1 1 1   14   19   15 f   88.459   1.3672   77.894   2.3921   81.425   3.7017   75.362   3.1344   90.161   2.0528   86.756   1.8065 3.405876 2.734477 
1 1 1   14   19   16 o  179.566   1.0989  322.723   3.9453  324.213   5.6570  321.312   5.5052  179.967   1.5717  179.165   1.5364 0.8026886 2.197848 
1 1 1   14   19   17 o   24.980   2.2621   6.2216   1.1260   6.9312   1.6755   5.6372   1.5205   26.270   3.1889   23.691   3.2091 2.579487 4.524114 
1 1 1   14   19   18 o   82.981   0.9144   68.912   1.5174   69.090   2.1337   68.730   2.1583   83.090   1.2840   82.872   1.3022 0.2175446 1.828724 
1 1 1   14   19   19 o   79.070   0.9526   62.612   1.5037   63.250   2.0702   61.899   2.1877   79.499   1.3021   78.641   1.3909 0.8577652 1.905265 
1 1 1   14   19   20 o   73.264   1.0247   53.563   1.4984   51.194   2.0419   56.328   2.2058   71.515   1.4276   75.013   1.4703 -3.497772 2.049342 
1 1 1   14   19   21 o   49.807   1.1218   24.801   1.1166   23.779   1.5430   25.924   1.6179   48.732   1.5831   50.882   1.5898 -2.149887 2.243633 
1 1 1   14   19   22 o  141.590   0.9380  200.674   2.6563  200.382   3.7510  200.968   3.7622  141.487   1.3256  141.694   1.3276 -0.2065887 1.876053 
1 1 1   14   19   23 o   43.356   1.1830   18.830   1.0257   18.707   1.4590   18.951   1.4422   43.215   1.6880   43.498   1.6578 -0.2831383 2.365937 
1 1 1   14   19   24 o   69.288   1.2380   47.598   1.5844   49.406   2.8792   46.813   1.8976   70.197   2.0508   68.379   1.3875 1.817604 2.476100 
1 1 1   14   19   25 o   50.885   1.1262   25.976   1.1440   25.102   1.6507   26.784   1.5870   50.056   1.6489   51.713   1.5344 -1.656746 2.252367 
1 1 1   14   19   26 o   51.950   1.0772   27.054   1.1182   26.350   1.6014   27.723   1.5622   51.288   1.5612   52.611   1.4846 -1.323860 2.154405 
1 1 1   14   19   27 o   69.777   1.0683   48.746   1.4771   48.571   1.9586   48.979   2.2493   69.639   1.4063   69.915   1.6086 -0.2754059 2.136620 
1 1 1   14   19   28 o   47.350   1.1058   22.465   1.0465   22.498   1.5078   22.434   1.4535   47.382   1.5911   47.317   1.5359 0.6435776E-01 2.211521 
1 1 1   14   19   29 o   63.210   0.9724   40.216   1.2209   38.105   1.8069   41.990   1.6563   61.668   1.4650   64.751   1.2790 -3.082493 1.944742 
1 1 1   14   19   30 o   64.704   0.7780   41.890   1.0026   41.621   1.3556   42.215   1.4896   64.479   1.0512   64.930   1.1471 -0.4510193 1.555914 
1 1 1   14   19   31 o   59.018   0.7904   34.741   0.9278   33.638   1.2402   36.144   1.3983   57.962   1.0698   60.075   1.1638 -2.113419 1.580798 
1 1 1   14   19   32 o   28.074   1.1870   8.0089   0.6565   8.6704   0.8802   7.1794   0.9856   29.407   1.4966   26.741   1.8428 2.665794 2.373950 
1 1 1   14   19   33 o   60.034   0.7416   36.117   0.8893   35.519   1.2832   36.670   1.2337   59.553   1.0774   60.515   1.0193 -0.9618721 1.483141 
1 1 1   14   19   34 o   61.088   0.6865   37.373   0.8301   37.395   1.0982   37.344   1.2678   61.115   0.8984   61.061   1.0381 0.5378342E-01 1.372933 
1 1 1   14   19   35 o   57.464   0.7006   33.113   0.8042   34.298   1.1247   31.873   1.1504   58.520   0.9609   56.408   1.0197 2.112453 1.401118 
1 1 1   14   19   36 o   20.587   1.2368   4.2098   0.5061   3.7882   0.6719   4.7624   0.7693   19.411   1.7307   21.762   1.7674 -2.350998 2.473677 
1 1 1   14   19   37 o   20.133   1.2026   4.0658   0.4796   3.9972   0.6334   4.1579   0.7342   19.942   1.5880   20.324   1.8063 -0.3815498 2.405126 
1 1 1   14   19   38 o   36.676   0.7078   13.372   0.5148   12.679   0.6783   14.313   0.7907   35.569   0.9535   37.782   1.0465 -2.213482 1.415674 
1 1 1   14   19   39 o   24.281   0.9596   5.9364   0.4606   5.9983   0.6088   5.8534   0.7043   24.439   1.2456   24.122   1.4599 0.3163471 1.919111 
1 1 1   14   19   40 o   58.524   0.5620   34.315   0.6576   34.280   0.9184   34.353   0.9420   58.494   0.7851   58.553   0.8044 -0.5897903E-01 1.123971 
1 1 1   14   19   41 o   31.644   0.6586   10.051   0.4147   10.124   0.5602   9.9629   0.6168   31.775   0.8816   31.512   0.9787 0.2635727 1.317220 
1 1 1   14   19   42 o   7.6148   2.0520   0.4362   0.4302   0.4348   0.6622   0.4372   0.5658   7.7818   3.0004   7.4478   2.8000 0.3340592 4.103937 
1 1 1   14   19   43 o   31.053   0.5824   9.6026   0.3563   9.2723   0.4619   10.088   0.5600   30.407   0.7595   31.700   0.8832 -1.293287 1.164898 
1 1 1   14   19   44 o   10.468   1.4492   1.1495   0.2904   1.1737   0.3731   1.1124   0.4626   10.740   1.7371   10.195   2.3203 0.5449457 2.898489 
1 1 1   14   19   45 o   18.717   0.8972   3.6917   0.3122   4.0087   0.3873   3.1036   0.5276   19.956   0.9704   17.478   1.5093 2.477779 1.794377 
1 1 1   14   19   46 o   16.538   0.7791   2.8029   0.2489   2.9359   0.3180   2.5926   0.3998   17.075   0.9312   16.001   1.2494 1.073746 1.558189 
1 1 1   14   19   47 o   41.521   0.3919   17.281   0.3222   17.235   0.4265   17.344   0.4918   41.464   0.5143   41.578   0.5915 -0.1142273 0.7837901 
1 1 1   14   19   48 o   19.636   0.5690   3.8667   0.2003   3.8450   0.2355   3.9234   0.3806   19.569   0.6018   19.704   0.9658 -0.1351376 1.137941 
1 1 1   14   19   49 o   26.474   0.3854   7.1524   0.1959   7.4864   0.2482   6.6003   0.3191   27.323   0.4542   25.624   0.6227 1.699282 0.7707592 
1 1 1   14   19   50 o   7.6319   1.2178   0.6226   0.1785   0.5875   0.2292   0.6769   0.2848   7.3866   1.5967   7.8772   1.8391 -0.4905443 2.435524 
1 1 1   14   19   51 o   23.174   0.3920   5.5157   0.1674   5.7121   0.2029   5.0972   0.2962   23.860   0.4252   22.488   0.6586 1.372953 0.7839068 
1 1 1   14   19   52 o   12.112   0.7428   1.4919   0.1793   1.3446   0.2433   1.6670   0.2653   11.459   1.0617   12.765   1.0392 -1.306076 1.485618 
1 1 1   14   19   53 o   8.0967   0.8333   0.6745   0.1334   0.6425   0.1742   0.7199   0.2073   7.8847   1.1047   8.3087   1.2478 -0.4240294 1.666502 
1 1 1   14   19   54 o   17.320   0.3023   3.0700   0.0869   3.1128   0.0988   2.9243   0.1823   17.620   0.2804   17.020   0.5357 0.6004105 0.6046425 
1 1 1   14   19   55 f   7.9454   0.6958   0.6593   0.1082   0.6742   0.1403   0.6373   0.1698   8.0904   0.8671   7.8004   1.0885 0.2900963 1.391663 
1 1 1   14   19   56 o   15.768   0.2434   2.4738   0.0701   2.4358   0.0833   2.5664   0.1299   15.580   0.2672   15.956   0.4070 -0.3760519 0.4868705 
1 1 1   14   19   57 o   6.6054   0.8062   0.5077   0.0893   0.5471   0.1051   0.4056   0.1695   7.2894   0.7211   5.9214   1.4422 1.368024 1.612466 
1 1 1   14   19   58 o   3.3842   0.9160   0.1017   0.0856   0.1166   0.1067   0.0748   0.1434   3.4205   1.2258   3.3480   1.3616 0.7246137E-01 1.832096 
1 1 1   14   19   59 o   7.5837   0.7156   0.6194   0.1083   0.5810   0.1472   0.6645   0.1598   7.3338   1.0037   7.8336   1.0202 -0.4998050 1.431164 
1 1 1   14   19   60 o   4.6980   0.9605   0.2716   0.0954   0.2812   0.1329   0.2613   0.1369   4.7931   1.3368   4.6030   1.3795 0.1901622 1.920964 
1 1 1   14   19   61 f   3.3635   0.9182   0.1106   0.0936   0.0180   0.1416   0.1826   0.1248   2.8687   1.2654   3.8583   1.3309 -0.9896231 1.836408 
1 1 1   14   19   62 o   2.4091   0.7840  -0.0491   0.0870  -0.0746   0.1263  -0.0260   0.1201   2.3386   1.0931   2.4796   1.1242 -0.1409318 1.567970 
1 1 1   14   19   63 o   2.4141   0.7720  -0.0267   0.0803  -0.0134   0.1138  -0.0399   0.1134   2.4777   1.1099   2.3505   1.0732 0.1271133 1.543942 
1 1 1   14   19   64 o   4.7847   0.7174   0.2672   0.0686   0.1698   0.0964   0.3670   0.0975   3.7610   1.1635   5.8083   0.8395 -2.047249 1.434793 
1 1 1   14   19   65 o   3.2904   0.7551   0.1236   0.0578   0.0950   0.0822   0.1515   0.0814   2.9872   1.0752   3.5935   1.0605 -0.6062934 1.510242 
1 1 1   14   19   66 o   5.7208   0.4789   0.3467   0.0544   0.3530   0.0735   0.3390   0.0810   5.7980   0.6339   5.6436   0.7179 0.1544657 0.9577141 
1 1 1   14   19   67 o   2.7392   0.7399   0.0678   0.0576   0.0955   0.0809   0.0392   0.0821   2.9867   1.0676   2.4918   1.0247 0.4949069 1.479819 
1 1 1   14   19   68 o   4.4219   0.5805   0.2166   0.0498   0.2615   0.0707   0.1724   0.0701   4.9586   0.7129   3.8853   0.9164 1.073246 1.161048 
1 1 1   14   19   69 o   3.1011   0.6762   0.1090   0.0461   0.1041   0.0639   0.1142   0.0664   3.0368   0.9491   3.1654   0.9634 -0.1285338 1.352446 
1 1 1   14   20    0 o   67.697   1.3655   45.969   2.6098   45.969   2.6098   45.969   2.6098   67.697   1.9310   67.697   1.9310 0.000000 0.000000 
1 1 1   14   20    1 o   83.802   1.0111   70.328   1.6928   68.932   2.4356   71.633   2.3545   82.995   1.4673   84.609   1.3914 -1.613640 2.022155 
1 1 1   14   20    2 o  225.740   1.2455  509.727   5.6196  520.697   8.1211  499.647   7.7843  228.066   1.7804  223.413   1.7421 4.652374 2.490976 
1 1 1   14   20    3 o   37.360   1.6472   13.994   1.2296   14.675   1.7365   13.308   1.7414   38.275   2.2685   36.445   2.3890 1.829746 3.294466 
1 1 1   14   20    4 o   27.537   2.4194   7.6272   1.3198   9.0289   1.8990   6.3178   1.8355   29.996   3.1654   25.077   3.6597 4.918846 4.838727 
1 1 1   14   20    5 o  134.305   0.9568  180.397   2.5692  185.068   3.6849  175.978   3.5841  135.996   1.3548  132.614   1.3513 3.381638 1.913503 
1 1 1   14   20    6 o  130.498   0.9483  170.350   2.4744  167.924   3.4548  172.905   3.5456  129.545   1.3334  131.451   1.3486 -1.906235 1.896560 
1 1 1   14   20    7 o   84.290   0.9933   70.938   1.6722   68.129   2.2922   74.133   2.4449   82.511   1.3890   86.069   1.4203 -3.557877 1.986622 
1 1 1   14   20    8 o   87.741   1.0195   77.027   1.7888   78.757   2.5501   75.351   2.5098   88.710   1.4373   86.771   1.4462 1.939308 2.038958 
1 1 1   14   20    9 o   97.423   0.9788   95.068   1.9031   96.357   2.6168   93.621   2.7728   98.128   1.3334   96.719   1.4334 1.408485 1.957693 
1 1 1   14   20   10 o  151.947   0.9848  230.992   2.9923  234.251   4.2848  227.890   4.1805  152.993   1.4003  150.902   1.3852 2.090363 1.969679 
1 1 1   14   20   11 o   57.006   1.1483   32.520   1.3059   35.749   1.8729   29.466   1.8217   59.760   1.5671   54.251   1.6789 5.508286 2.296602 
1 1 1   14   20   12 o  197.319   1.1206  389.749   4.4222  391.250   6.2870  388.279   6.2213  197.694   1.5901  196.943   1.5795 0.7505646 2.241226 
1 1 1   14   20   13 o   66.658   1.0836   44.470   1.4442   44.116   2.0161   44.842   2.0699   66.387   1.5184   66.929   1.5463 -0.5427475 2.167201 
1 1 1   14   20   14 o  120.773   0.8889  145.943   2.1468  147.306   3.0642  144.629   3.0086  121.326   1.2628  120.220   1.2513 1.106789 1.777761 
1 1 1   14   20   15 o   83.604   0.9005   69.948   1.5057   69.807   2.1215   70.091   2.1373   83.519   1.2701   83.689   1.2769 -0.1694870 1.801029 
1 1 1   14   20   16 o  100.991   0.8665  102.067   1.7501  103.377   2.4766  100.760   2.4733  101.638   1.2183  100.343   1.2324 1.295738 1.732982 
1 1 1   14   20   17 o   49.909   1.1448   25.012   1.1394   23.256   1.6307   26.687   1.5927   48.189   1.6920   51.629   1.5424 -3.439270 2.289516 
1 1 1   14   20   18 o   65.210   0.9976   42.462   1.2994   40.362   1.7843   44.835   1.8961   63.497   1.4050   66.923   1.4166 -3.425674 1.995207 
1 1 1   14   20   19 o   17.248   2.9912   3.1754   1.0267   2.6045   1.5518   3.6197   1.3691   15.883   4.6130   18.614   3.8091 -2.730640 5.982428 
1 1 1   14   20   20 o  105.478   1.0191  110.962   2.1331  108.090   2.8289  114.747   3.2477  103.909   1.3612  107.046   1.5169 -3.137627 2.038154 
1 1 1   14   20   21 o   39.940   1.3688   15.943   1.0917   16.894   1.5975   15.110   1.4954   41.053   1.9457   38.827   1.9258 2.226158 2.737592 
1 1 1   14   20   22 o   94.168   0.8881   88.760   1.6724   88.324   2.3411   89.215   2.3899   93.932   1.2462   94.404   1.2658 -0.4714508 1.776258 
1 1 1   14   20   23 o   69.424   0.9797   48.213   1.3588   47.296   1.8705   49.238   1.9772   68.727   1.3608   70.120   1.4099 -1.393333 1.959498 
1 1 1   14   20   24 o   10.557   2.9779   0.5419   0.9531   0.2609   1.3161   0.8518   1.3820   9.8562   4.0834   11.257   4.3356 -1.400701 5.955830 
1 1 1   14   20   25 o   30.554   1.5751   9.3937   0.9604   9.8459   1.3375   8.9124   1.3799   31.320   2.1352   29.789   2.3162 1.531448 3.150184 
1 1 1   14   20   26 o   39.799   1.1682   15.906   0.9273   15.444   1.3513   16.317   1.2748   39.247   1.7216   40.350   1.5797 -1.102715 2.336484 
1 1 1   14   20   27 o   19.100   1.9584   3.6632   0.7441   3.1660   1.0233   4.2212   1.0840   17.723   2.8870   20.477   2.6469 -2.754200 3.916747 
1 1 1   14   20   28 o   20.392   1.7342   4.1863   0.7067   3.9894   0.9981   4.3844   1.0009   19.908   2.5068   20.876   2.3971 -0.9682140 3.468449 
1 1 1   14   20   29 o   8.5752   2.5255   0.0914   0.7302   0.5154   1.0529  -0.3014   1.0136   9.4954   3.7535   7.6549   3.3798 1.840558 5.050951 
1 1 1   14   20   30 o   15.465   2.4238   2.5203   0.7287   2.4941   1.0746   2.5426   0.9916   15.376   3.5613   15.555   3.2887 -0.1782675 4.847571 
1 1 1   14   20   31 o   47.520   0.8907   22.533   0.8448   24.416   1.2416   20.910   1.1527   49.361   1.2576   45.680   1.2618 3.681549 1.781485 
1 1 1   14   20   32 o   36.023   0.9760   13.088   0.6985   13.878   0.9543   12.176   1.0253   37.207   1.2824   34.838   1.4715 2.369179 1.951903 
1 1 1   14   20   33 o   71.504   0.6892   51.208   0.9855   52.074   1.3970   50.349   1.3905   72.107   0.9687   70.901   0.9806 1.205986 1.378393 
1 1 1   14   20   34 o   10.947   2.3805   1.2224   0.5673   1.2215   0.7493   1.2234   0.8682   10.872   3.2206   11.022   3.5062 -0.1495886 4.760903 
1 1 1   14   20   35 o   37.835   0.7849   14.266   0.5900   13.658   0.7839   15.060   0.8962   36.914   1.0617   38.755   1.1562 -1.840965 1.569741 
1 1 1   14   20   36 o   8.3340   2.2269   0.5233   0.5081   0.5386   0.7049   0.5068   0.7329   8.3377   3.1271   8.3303   3.1715 0.7456779E-02 4.453856 
1 1 1   14   20   37 o   12.431   1.8743   1.7043   0.4534   2.0960   0.5898   1.1385   0.7089   14.395   2.0485   10.466   3.1393 3.929298 3.748538 
1 1 1   14   20   38 o   21.080   1.0456   4.4138   0.4353   4.1233   0.5654   4.8365   0.6822   20.247   1.3964   21.913   1.5566 -1.665791 2.091156 
1 1 1   14   20   39 o   22.275   0.9921   5.0444   0.4324   5.2613   0.5635   4.7337   0.6743   22.880   1.2314   21.671   1.5558 1.209728 1.984141 
1 1 1   14   20   40 f   45.650   0.5372   20.827   0.4871   20.390   0.6487   21.391   0.7375   45.109   0.7191   46.191   0.7983 -1.082268 1.074430 
1 1 1   14   20   41 o   27.625   0.8046   7.6337   0.4382   7.9413   0.6852   7.4209   0.5701   28.080   1.2201   27.170   1.0491 0.9104061 1.609157 
1 1 1   14   20   42 o   11.950   1.4397   1.5503   0.3195   1.7664   0.4122   1.2251   0.5056   13.203   1.5608   10.697   2.4197 2.506149 2.879437 
1 1 1   14   20   43 o   17.474   0.8426   3.1645   0.2854   3.5306   0.3752   2.6617   0.4396   18.729   1.0016   16.219   1.3553 2.510641 1.685287 
1 1 1   14   20   44 o   22.999   0.6938   5.4171   0.3025   5.6260   0.3766   5.0374   0.5077   23.662   0.7958   22.335   1.1366 1.327700 1.387541 
1 1 1   14   20   45 o   36.986   0.4177   13.750   0.3064   13.950   0.4094   13.494   0.4618   37.302   0.5488   36.671   0.6297 0.6302795 0.8353194 
1 1 1   14   20   46 o   23.838   0.4967   5.7789   0.2320   6.0962   0.3042   5.3381   0.3586   24.643   0.6172   23.034   0.7784 1.609045 0.9934189 
1 1 1   14   20   47 o   17.223   0.6705   3.0922   0.2132   3.2623   0.2605   2.7465   0.3713   18.003   0.7234   16.443   1.1291 1.560375 1.340944 
1 1 1   14   20   48 o   17.829   0.5291   3.2453   0.1838   3.4094   0.2383   3.0044   0.2887   18.410   0.6473   17.248   0.8371 1.162079 1.058114 
1 1 1   14   20   49 o   6.2226   1.2830   0.4204   0.1684   0.4452   0.2179   0.3838   0.2652   6.4065   1.6800   6.0386   1.9395 0.3678942 2.565953 
1 1 1   14   20   50 o   17.914   0.4375   3.2619   0.1529   3.3748   0.1977   3.0940   0.2411   18.319   0.5397   17.510   0.6886 0.8093185 0.8749100 
1 1 1   14   20   51 o   8.8501   0.7999   0.7947   0.1383   0.7544   0.1756   0.8604   0.2242   8.5824   1.0233   9.1178   1.2297 -0.5354033 1.599765 
1 1 1   14   20   52 o   14.597   0.4939   2.2065   0.1369   2.3202   0.1716   2.0072   0.2273   15.161   0.5659   14.033   0.8097 1.127924 0.9878767 
1 1 1   14   20   53 o   12.917   0.5262   1.7546   0.1258   1.8581   0.1542   1.5488   0.2175   13.555   0.5688   12.279   0.8855 1.276335 1.052468 
1 1 1   14   20   54 o   14.197   0.5379   2.0635   0.1527   2.1447   0.2188   1.9865   0.2132   14.471   0.7559   13.923   0.7655 0.5482025 1.075769 
1 1 1   14   20   55 o   4.7394   1.0387   0.2468   0.1077   0.2098   0.1411   0.2985   0.1667   4.3722   1.4158   5.1066   1.5202 -0.7343812 2.077391 
1 1 1   14   20   56 o   11.808   0.3601   1.4719   0.0770   1.5610   0.0928   1.2761   0.1376   12.443   0.3730   11.173   0.6160 1.270640 0.7201024 
1 1 1   14   20   57 o   7.9496   0.4715   0.6273   0.0697   0.5890   0.0834   0.7164   0.1273   7.5981   0.5486   8.3011   0.7669 -0.7029390 0.9429188 
1 1 1   14   20   58 o   2.8873   0.8595   0.0163   0.0906   0.0998   0.1218  -0.0873   0.1356   3.3204   1.2852   2.4541   1.1415 0.8662705 1.718986 
1 1 1   14   20   59 o   7.1984   0.3930   0.5612   0.0402   0.5737   0.0439   0.4966   0.1001   7.5403   0.2913   6.8566   0.7301 0.6837182 0.7860323 
1 1 1   14   20   60 o   6.3057   0.7693   0.4605   0.0945   0.4557   0.1394   0.4646   0.1285   6.1846   1.1693   6.4268   1.0000 -0.2421403 1.538574 
1 1 1   14   20   61 o   3.2951   0.9096   0.1111   0.0866   0.0996   0.1311   0.1200   0.1154   3.2559   1.3109   3.3343   1.2615 -0.7838941E-01 1.819275 
1 1 1   14   20   62 o   2.9320   0.8445   0.0686   0.0779   0.0737   0.1151   0.0642   0.1058   2.9954   1.2194   2.8685   1.1686 0.1269052 1.688930 
1 1 1   14   20   63 o   7.9389   0.4123   0.6487   0.0645   0.5077   0.0865   0.8244   0.0966   6.9598   0.6217   8.9179   0.5418 -1.958083 0.8246344 
1 1 1   14   20   64 o   5.7097   0.4960   0.3468   0.0565   0.3619   0.0782   0.3304   0.0816   5.8548   0.6679   5.5647   0.7335 0.2900567 0.9920318 
1 1 1   14   20   65 o   3.5692   0.7338   0.1493   0.0555   0.1416   0.0808   0.1561   0.0765   3.4802   1.0628   3.6582   1.0120 -0.1779304 1.467532 
1 1 1   14   20   66 o   2.0298   0.6542  -0.0344   0.0582  -0.0450   0.0773  -0.0205   0.0884   1.8925   0.8731   2.1672   0.9745 -0.2747544 1.308425 
1 1 1   14   20   67 o   3.2142   0.7163   0.1097   0.0507   0.0811   0.0637   0.1588   0.0835   2.7577   0.9512   3.6708   1.0713 -0.9130940 1.432614 
1 1 1   14   20   68 o   2.9863   0.7171   0.0970   0.0512   0.0816   0.0696   0.1152   0.0756   2.7905   0.9909   3.1821   1.0368 -0.3916862 1.434147 
1 1 1   14   21    0 f  139.705   1.0289  195.327   4.0645  195.327   4.0645  195.327   4.0645  139.705   1.4550  139.705   1.4550 0.000000 0.000000 
1 1 1   14   21    1 o   30.193   1.8556   9.1456   1.1198   8.7460   1.5809   9.5480   1.5862   29.529   2.6769   30.857   2.5704 -1.327927 3.711132 
1 1 1   14   21    2 o  132.139   0.9301  174.719   2.4580  173.342   3.4507  176.137   3.5021  131.611   1.3109  132.667   1.3199 -1.055923 1.860289 
1 1 1   14   21    3 o   49.132   1.2881   24.121   1.2632   24.965   1.8584   23.396   1.7221   49.927   1.8611   48.337   1.7814 1.590828 2.576246 
1 1 1   14   21    4 o  100.088   0.9994  100.263   1.9936  100.255   2.7092  100.271   2.9442  100.088   1.3534  100.089   1.4708 -0.7400513E-03 1.998728 
1 1 1   14   21    5 o   54.260   1.1547   29.490   1.2525   30.229   1.7604   28.732   1.7825   54.950   1.6018   53.570   1.6637 1.380043 2.309497 
1 1 1   14   21    6 o  146.795   0.9562  215.646   2.8073  217.679   3.9912  213.654   3.9495  147.480   1.3531  146.110   1.3515 1.369781 1.912498 
1 1 1   14   21    7 o  128.431   1.0254  164.750   2.5906  163.188   3.3643  167.025   4.0603  127.696   1.3173  129.167   1.5717 -1.471199 2.050774 
1 1 1   14   21    8 o  112.666   0.9025  126.959   2.0322  128.812   2.9384  125.259   2.8137  113.452   1.2950  111.879   1.2575 1.572876 1.805044 
1 1 1   14   21    9 o   71.322   0.9508   50.873   1.3558   49.496   1.8862   52.345   1.9501   70.324   1.3411   72.320   1.3483 -1.995544 1.901638 
1 1 1   14   21   10 o   53.854   1.0937   29.024   1.1768   30.912   1.6832   27.218   1.6459   55.568   1.5145   52.140   1.5783 3.428051 2.187435 
1 1 1   14   21   11 f   27.047   1.9031   7.3869   1.0174   8.7530   1.4474   6.0525   1.4304   29.543   2.4496   24.551   2.9132 4.991186 3.806195 
1 1 1   14   21   12 o   88.496   0.8677   78.360   1.5356   77.477   2.1517   79.277   2.1922   87.988   1.2227   89.003   1.2315 -1.015373 1.735418 
1 1 1   14   21   13 o   54.178   1.0587   29.404   1.1443   32.085   1.6316   26.808   1.6054   56.613   1.4410   51.743   1.5513 4.869698 2.117339 
1 1 1   14   21   14 o   84.648   0.8657   71.713   1.4656   72.154   2.0730   71.272   2.0723   84.909   1.2207   84.388   1.2278 0.5209198 1.731389 
1 1 1   14   21   15 o  103.786   0.9043  107.675   1.8735  110.024   2.7468  105.631   2.5620  104.841   1.3100  102.731   1.2469 2.109756 1.808570 
1 1 1   14   21   16 o  127.796   0.9387  163.525   2.3986  161.796   3.4236  165.193   3.3615  127.130   1.3465  128.462   1.3084 -1.331512 1.877476 
1 1 1   14   21   17 o  106.568   0.9912  113.480   2.0831  115.049   3.2377  112.373   2.7211  107.185   1.5103  105.952   1.2841 1.233025 1.982448 
1 1 1   14   21   18 o   57.334   1.0096   32.939   1.1568   31.494   1.6404   34.368   1.6314   56.081   1.4625   58.588   1.3923 -2.507053 2.019281 
1 1 1   14   21   19 o   44.505   1.2409   19.903   1.0999   21.986   1.5554   17.820   1.5556   46.845   1.6601   42.165   1.8447 4.680744 2.481738 
1 1 1   14   21   20 o  102.509   0.9787  105.536   1.9969  108.840   2.7197  101.671   2.9412  104.263   1.3043  100.755   1.4596 3.507751 1.957431 
1 1 1   14   21   21 o   72.949   0.8709   53.263   1.2702   53.781   1.8251   52.777   1.7688   73.292   1.2451   72.606   1.2181 0.6854172 1.741844 
1 1 1   14   21   22 o   79.866   1.1074   63.662   1.6416   64.589   2.9404   63.243   1.9786   80.257   1.8319   79.475   1.2448 0.7821579 2.214793 
1 1 1   14   21   23 o   81.893   0.8456   67.110   1.3754   67.478   2.0734   66.820   1.8380   82.087   1.2629   81.698   1.1249 0.3892365 1.691232 
1 1 1   14   21   24 o   23.534   1.7669   5.6123   0.8239   5.1998   1.2234   5.9546   1.1146   22.725   2.6918   24.342   2.2895 -1.616417 3.533750 
1 1 1   14   21   25 o   82.185   0.7998   67.571   1.3119   68.535   1.9246   66.733   1.7930   82.729   1.1632   81.640   1.0981 1.088554 1.599652 
1 1 1   14   21   26 o   10.364   2.7150   0.8273   0.7535   0.5778   1.0404   1.1025   1.0927   9.6053   3.7488   11.124   3.9282 -1.518278 5.429999 
1 1 1   14   21   27 o   13.540   2.6737   1.9109   0.7508   1.7898   1.0275   2.0497   1.0998   13.106   3.7367   13.974   3.8250 -0.8675308 5.347342 
1 1 1   14   21   28 o   72.683   0.7721   52.863   1.1215   53.999   1.6229   51.824   1.5516   73.428   1.1051   71.937   1.0785 1.491539 1.544114 
1 1 1   14   21   29 o  105.032   0.7739  110.506   1.6256  109.091   2.2996  111.918   2.2981  104.359   1.1018  105.705   1.0871 -1.345779 1.547781 
1 1 1   14   21   30 o   36.108   0.9703   13.069   0.7003   13.256   1.0107   12.897   0.9712   36.354   1.3900   35.862   1.3540 0.4924393 1.940522 
1 1 1   14   21   31 o   11.224   2.4343   1.2869   0.6023   1.0973   0.8626   1.4673   0.8415   10.598   3.5014   11.849   3.3827 -1.251361 4.868503 
1 1 1   14   21   32 o   9.1225   2.3700   0.6785   0.5698   0.5781   0.8040   0.7797   0.8075   8.8082   3.3310   9.4368   3.3724 -0.6286430 4.740086 
1 1 1   14   21   33 o   17.494   1.6230   3.0997   0.5664   2.8689   0.8050   3.3260   0.7972   16.840   2.3902   18.148   2.1964 -1.308249 3.246083 
1 1 1   14   21   34 o   68.038   0.6512   46.372   0.8856   46.022   1.2285   46.749   1.2778   67.774   0.9063   68.302   0.9354 -0.5287323 1.302438 
1 1 1   14   21   35 o   13.583   1.9076   2.0360   0.4944   2.5116   0.6485   1.3758   0.7641   15.757   2.0577   11.408   3.2128 4.349887 3.815230 
1 1 1   14   21   36 o   12.443   1.9876   1.6553   0.4830   1.8051   0.6624   1.4852   0.7058   13.081   2.6242   11.804   2.9859 1.276869 3.975236 
1 1 1   14   21   37 o   28.379   0.8390   8.0067   0.4719   7.5051   0.6198   8.6989   0.7280   27.338   1.1336   29.421   1.2373 -2.082434 1.678040 
1 1 1   14   21   38 o   40.005   0.6283   16.107   0.4956   16.385   0.6518   15.725   0.7632   40.427   0.8061   39.583   0.9640 0.8439178 1.256635 
1 1 1   14   21   39 o   17.102   1.0653   2.9856   0.3583   3.1445   0.4735   2.7727   0.5480   17.659   1.3406   16.545   1.6561 1.113220 2.130677 
1 1 1   14   21   40 o   25.695   0.7234   6.6542   0.3656   6.7262   0.4770   6.5516   0.5690   25.877   0.9217   25.513   1.1152 0.3644180 1.446763 
1 1 1   14   21   41 o   16.030   0.9795   2.6262   0.3099   2.8041   0.4153   2.4028   0.4654   16.666   1.2460   15.393   1.5117 1.272816 1.958979 
1 1 1   14   21   42 o   29.565   0.5529   8.8532   0.3226   9.3126   0.4300   8.2615   0.4881   30.462   0.7058   28.668   0.8512 1.793991 1.105793 
1 1 1   14   21   43 o   33.524   0.4952   11.309   0.3313   11.918   0.4623   10.668   0.4749   34.458   0.6709   32.590   0.7286 1.868050 0.9903889 
1 1 1   14   21   44 o   16.155   0.7509   2.6914   0.2355   2.9064   0.3063   2.3810   0.3681   16.983   0.9018   15.326   1.2010 1.656604 1.501873 
1 1 1   14   21   45 o   6.0062   1.4513   0.3224   0.2110   0.1966   0.2733   0.5082   0.3321   5.0775   1.9356   6.9349   2.1629 -1.857416 2.902549 
1 1 1   14   21   46 o   22.271   0.5305   5.0616   0.2199   5.1791   0.2679   4.8185   0.3852   22.705   0.5899   21.837   0.8819 0.8674297 1.061043 
1 1 1   14   21   47 o   20.056   0.4658   4.0565   0.1796   4.0765   0.2252   4.0216   0.2976   20.143   0.5590   19.970   0.7452 0.1728649 0.9315289 
1 1 1   14   21   48 o   28.653   0.3507   8.2927   0.1958   8.4626   0.2516   8.0318   0.3118   29.042   0.4332   28.264   0.5515 0.7781658 0.7013247 
1 1 1   14   21   49 o   8.8109   0.9626   0.8580   0.1550   0.9819   0.1988   0.6659   0.2476   9.8057   1.0136   7.8161   1.6366 1.989608 1.925101 
1 1 1   14   21   50 o   11.143   0.6643   1.3054   0.1418   1.4197   0.1817   1.1273   0.2268   11.826   0.7681   10.461   1.0841 1.365200 1.328673 
1 1 1   14   21   51 o   10.272   0.6969   1.1093   0.1379   1.1834   0.1769   0.9945   0.2201   10.765   0.8218   9.7789   1.1256 0.9857435 1.393716 
1 1 1   14   21   52 o   16.195   0.3951   2.7005   0.1215   2.8162   0.1518   2.4941   0.2027   16.718   0.4539   15.671   0.6468 1.046494 0.7901195 
1 1 1   14   21   53 o   10.042   0.5727   1.0116   0.1090   0.9585   0.1327   1.1216   0.1909   9.6886   0.6849   10.396   0.9181 -0.7070227 1.145383 
1 1 1   14   21   54 o   6.8879   0.8682   0.5465   0.1102   0.6261   0.1406   0.4198   0.1774   7.7459   0.9076   6.0299   1.4802 1.715988 1.736303 
1 1 1   14   21   55 o   5.2929   1.1458   0.3300   0.1341   0.4027   0.1953   0.2651   0.1844   5.7899   1.6220   4.7959   1.6189 0.9940681 2.291673 
1 1 1   14   21   56 o   13.234   0.4192   1.8025   0.1071   1.7638   0.1748   1.8258   0.1356   13.076   0.6683   13.391   0.5061 -0.3153057 0.8383626 
1 1 1   14   21   57 o   3.3104   0.9193   0.0951   0.0903   0.1276   0.1211   0.0544   0.1355   3.5155   1.3004   3.1053   1.2998 0.4102530 1.838614 
1 1 1   14   21   58 o   6.6685   0.7383   0.5494   0.0835   0.3819   0.1454   0.6318   0.1019   5.5724   1.3226   7.7645   0.6564 -2.192035 1.476505 
1 1 1   14   21   59 o   2.8669   0.8779   0.0342   0.0911   0.0336   0.1452   0.0346   0.1170   2.9692   1.2962   2.7646   1.1844 0.2045543 1.755837 
1 1 1   14   21   60 o   4.1273   0.9558   0.2025   0.0912   0.2890   0.1438   0.1444   0.1180   4.7179   1.4139   3.5368   1.2865 1.181086 1.911613 
1 1 1   14   21   61 o   3.2866   0.8187   0.0970   0.0798  -0.0427   0.1179   0.2153   0.1085   2.3847   1.0912   4.1886   1.2207 -1.803923 1.637330 
1 1 1   14   21   62 o   2.2873   0.7333  -0.0308   0.0731  -0.0590   0.1091  -0.0077   0.0985   2.2217   1.0297   2.3528   1.0444 -0.1311729 1.466598 
1 1 1   14   21   63 o   3.7076   0.7782   0.1645   0.0651   0.1036   0.0963   0.2157   0.0883   3.1261   1.1589   4.2892   1.0388 -1.163154 1.556332 
1 1 1   14   21   64 o   3.4063   0.7702   0.1330   0.0593   0.1584   0.0886   0.1124   0.0799   3.6549   1.1125   3.1577   1.0654 0.4972832 1.540365 
1 1 1   14   21   65 o   4.4986   0.6628   0.2410   0.0576   0.2914   0.0749   0.1686   0.0899   5.2336   0.7160   3.7636   1.1157 1.470015 1.325678 
1 1 1   14   21   66 o   2.6898   0.7272   0.0650   0.0541   0.0504   0.0712   0.0848   0.0832   2.4860   0.9781   2.8936   1.0765 -0.4075491 1.454454 
1 1 1   14   21   67 o   2.6415   0.7180   0.0566   0.0555   0.0982   0.0795   0.0170   0.0776   3.0068   1.0596   2.2763   0.9694 0.7305284 1.436089 
1 1 1   14   22    0 o   11.534   3.8170   1.9648   1.3823   1.9648   1.3823   1.9648   1.3823   11.534   5.3981   11.534   5.3981 0.000000 0.000000 
1 1 1   14   22    1 o  128.357   0.9186  164.961   2.3565  166.731   3.2789  163.070   3.3888  129.071   1.2702  127.642   1.3275 1.429543 1.837283 
1 1 1   14   22    2 o  137.038   0.9126  187.945   2.5012  186.772   3.5208  189.141   3.5540  136.607   1.2887  137.470   1.2926 -0.8630371 1.825267 
1 1 1   14   22    3 o   66.872   0.9984   44.620   1.3283   43.431   1.7791   46.118   1.9966   65.871   1.3504   67.872   1.4708 -2.001534 1.996747 
1 1 1   14   22    4 o   47.684   1.1708   22.785   1.1158   23.294   1.5603   22.252   1.5962   48.231   1.6176   47.136   1.6932 1.094276 2.341674 
1 1 1   14   22    5 o   61.009   0.9828   37.205   1.1983   35.841   1.6559   38.706   1.7363   59.837   1.3836   62.182   1.3961 -2.344913 1.965609 
1 1 1   14   22    6 o  179.867   1.0944  323.911   3.9160  323.644   5.2716  324.239   5.8494  179.797   1.4660  179.938   1.6254 -0.1413116 2.188846 
1 1 1   14   22    7 o  127.891   0.8841  163.703   2.2614  163.948   3.1978  163.459   3.1983  127.987   1.2493  127.796   1.2513 0.1910248 1.768196 
1 1 1   14   22    8 o   49.921   1.1114   24.957   1.1095   25.441   1.5712   24.476   1.5669   50.404   1.5587   49.438   1.5847 0.9656143 2.222768 
1 1 1   14   22    9 o   81.921   0.8653   67.172   1.4174   69.247   2.0105   65.121   1.9986   83.180   1.2085   80.662   1.2389 2.517548 1.730698 
1 1 1   14   22   10 o   11.629   3.0704   1.0265   0.9647   0.8362   1.3824   1.2073   1.3470   11.241   4.3348   12.017   4.3495 -0.7752409 6.140757 
1 1 1   14   22   11 o   98.172   0.9639   96.535   1.8910   95.128   2.7197   97.852   2.6311   97.476   1.3951   98.867   1.3306 -1.390800 1.927890 
1 1 1   14   22   12 o  117.726   0.9609  138.682   2.2596  140.160   3.2859  137.357   3.1122  118.318   1.3886  117.135   1.3285 1.182976 1.921726 
1 1 1   14   22   13 o   72.771   0.9758   53.121   1.4175   50.333   2.0290   55.780   1.9812   70.899   1.4309   74.644   1.3271 -3.744827 1.951558 
1 1 1   14   22   14 o   14.177   3.0092   2.0010   0.9869   0.9157   1.4378   2.9675   1.3570   11.553   4.4293   16.800   4.0746 -5.247041 6.018394 
1 1 1   14   22   15 o  100.485   0.9435  100.835   1.8925  105.124   2.7836   97.148   2.5807  102.465   1.3583   98.505   1.3099 3.959686 1.887066 
1 1 1   14   22   16 o   80.331   0.9446   64.611   1.5175   65.003   2.1572   64.226   2.1352   80.572   1.3387   80.090   1.3330 0.4826431 1.889166 
1 1 1   14   22   17 o   67.937   1.1297   46.183   1.5329   45.117   2.1055   47.384   2.2361   67.106   1.5688   68.767   1.6259 -1.660545 2.259310 
1 1 1   14   22   18 o   57.532   1.0416   33.143   1.1980   34.609   1.7121   31.737   1.6770   58.779   1.4563   56.285   1.4897 2.493923 2.083292 
1 1 1   14   22   19 o   29.154   1.5192   8.5681   0.8794   9.8018   1.2480   7.3514   1.2393   31.255   1.9964   27.053   2.2905 4.201769 3.038471 
1 1 1   14   22   20 o   24.442   1.7012   6.0146   0.8303   6.2598   1.1590   5.7561   1.1901   24.959   2.3218   23.925   2.4870 1.033731 3.402383 
1 1 1   14   22   21 o   64.145   0.8261   41.196   1.0597   41.488   1.5082   40.912   1.4892   64.368   1.1716   63.921   1.1649 0.4474525 1.652112 
1 1 1   14   22   22 o   20.931   1.8621   4.4244   0.7770   4.6122   1.0725   4.2169   1.1274   21.407   2.5051   20.455   2.7557 0.9518929 3.724180 
1 1 1   14   22   23 o   51.124   0.8791   26.183   0.8967   26.147   1.3146   26.215   1.2262   51.087   1.2866   51.160   1.1984 -0.7305908E-01 1.758238 
1 1 1   14   22   24 f   23.550   1.5288   5.5752   0.7197   5.5951   1.0344   5.5566   1.0021   23.588   2.1925   23.511   2.1312 0.7765388E-01 3.057685 
1 1 1   14   22   25 o   25.814   1.3746   6.6930   0.7094   6.9745   1.0116   6.4205   0.9951   26.350   1.9196   25.279   1.9682 1.071032 2.749267 
1 1 1   14   22   26 o   32.016   1.1489   10.285   0.7355   10.619   1.0465   9.9590   1.0339   32.531   1.6084   31.501   1.6411 1.029850 2.297850 
1 1 1   14   22   27 o   16.748   2.1409   2.8710   0.6981   3.4444   1.0314   2.3863   0.9482   18.452   2.7949   15.045   3.2439 3.407172 4.281874 
1 1 1   14   22   28 o   26.295   1.3235   6.9529   0.6930   6.9614   1.0297   6.9459   0.9368   26.302   1.9575   26.287   1.7819 0.1532936E-01 2.647079 
1 1 1   14   22   29 o   35.496   0.9948   12.634   0.7038   12.749   1.0419   12.536   0.9545   35.641   1.4616   35.351   1.3500 0.2897034 1.989665 
1 1 1   14   22   30 o   44.437   0.8143   19.813   0.7229   20.235   1.0054   19.361   1.0402   44.930   1.1189   43.943   1.1835 0.9874420 1.628688 
1 1 1   14   22   31 o   63.133   0.6851   39.931   0.8639   40.051   1.2548   39.824   1.1913   63.219   0.9924   63.046   0.9448 0.1734581 1.370193 
1 1 1   14   22   32 o   25.111   1.1864   6.3768   0.5932   6.8425   0.8235   5.8745   0.8552   26.078   1.5790   24.144   1.7711 1.933840 2.372776 
1 1 1   14   22   33 o   27.550   1.0527   7.6921   0.5757   8.4986   0.7986   6.8197   0.8306   29.076   1.3733   26.023   1.5958 3.053558 2.105381 
1 1 1   14   22   34 o   11.204   2.0712   1.3341   0.4775   0.9921   0.6756   1.6758   0.6751   9.8442   3.0875   12.564   2.7617 -2.719779 4.142439 
1 1 1   14   22   35 o   24.372   0.9753   5.9771   0.4747   6.4108   0.6771   5.5579   0.6657   25.245   1.3410   23.498   1.4166 1.747223 1.950664 
1 1 1   14   22   36 o   43.723   0.5697   19.142   0.4954   18.948   0.6651   19.385   0.7426   43.479   0.7648   43.967   0.8445 -0.4877129 1.139318 
1 1 1   14   22   37 o   10.639   1.8322   1.2191   0.3897   1.4572   0.5454   0.9705   0.5572   11.710   2.4111   9.5668   2.7595 2.143594 3.664420 
1 1 1   14   22   38 o   16.571   1.1586   2.7667   0.3760   2.6998   0.4823   2.8703   0.6004   16.339   1.4759   16.803   1.7865 -0.4645805 2.317279 
1 1 1   14   22   39 o   41.754   0.5754   17.539   0.4745   17.739   0.6257   17.268   0.7281   42.048   0.7440   41.459   0.8780 0.5890350 1.150883 
1 1 1   14   22   40 o   42.124   0.6753   17.695   0.5532   18.548   0.9032   17.182   0.6999   42.900   1.0527   41.347   0.8463 1.553158 1.350682 
1 1 1   14   22   41 o   15.005   1.0208   2.2640   0.2980   2.1841   0.3770   2.3971   0.4866   14.682   1.2838   15.328   1.5874 -0.6465054 2.041574 
1 1 1   14   22   42 o   13.578   1.1101   1.9884   0.2812   2.2603   0.3564   1.5403   0.4575   14.938   1.1930   12.218   1.8724 2.720055 2.220155 
1 1 1   14   22   43 o   12.551   1.3815   1.9078   0.2708   2.1454   0.3149   1.2324   0.5308   14.557   1.0815   10.545   2.5425 4.011585 2.762988 
1 1 1   14   22   44 o   9.0079   1.2758   0.9023   0.2193   1.0593   0.2850   0.6745   0.3434   10.165   1.4019   7.8512   2.1320 2.313303 2.551671 
1 1 1   14   22   45 o   7.6347   1.3579   0.6623   0.2098   0.7938   0.2707   0.4643   0.3321   8.6179   1.6297   6.6515   2.1726 1.966458 2.715876 
1 1 1   14   22   46 o   15.989   0.6047   2.6131   0.1889   2.7172   0.2452   2.4612   0.2961   16.407   0.7473   15.571   0.9509 0.8365974 1.209428 
1 1 1   14   22   47 o   24.877   0.4262   6.2241   0.2118   6.4164   0.3076   6.0507   0.2922   25.240   0.6094   24.514   0.5959 0.7259007 0.8523192 
1 1 1   14   22   48 o   7.5386   1.0918   0.6489   0.1570   0.7772   0.2019   0.4526   0.2497   8.6834   1.1624   6.3938   1.8484 2.289577 2.183555 
1 1 1   14   22   49 o   4.8740   1.2107   0.2033   0.1482   0.0960   0.1891   0.3741   0.2386   3.9318   1.5780   5.8161   1.8367 -1.884311 2.421460 
1 1 1   14   22   50 o   14.625   0.4781   2.2212   0.1342   2.3744   0.1712   1.9773   0.2161   15.328   0.5585   13.921   0.7761 1.407897 0.9561855 
1 1 1   14   22   51 o   16.895   0.3816   2.9401   0.1191   3.0311   0.1446   2.7476   0.2102   17.349   0.4167   16.441   0.6393 0.9085350 0.7631367 
1 1 1   14   22   52 o   5.7528   1.0195   0.3818   0.1166   0.4107   0.1522   0.3407   0.1815   6.0699   1.2924   5.4357   1.5771 0.6342359 2.038974 
1 1 1   14   22   53 o   6.0498   0.9780   0.4264   0.1148   0.4663   0.1495   0.3690   0.1791   6.4918   1.1965   5.6079   1.5474 0.8838592 1.956031 
1 1 1   14   22   54 o   13.696   0.4818   2.0011   0.1233   1.7137   0.2069   2.1593   0.1536   12.827   0.8067   14.566   0.5272 -1.739051 0.9636725 
1 1 1   14   22   55 o   12.301   0.3237   1.6119   0.0636   1.6670   0.0718   1.4113   0.1370   12.874   0.2791   11.729   0.5842 1.144129 0.6474112 
1 1 1   14   22   56 o   7.1331   0.5606   0.5598   0.0741   0.6054   0.0919   0.4749   0.1253   7.6509   0.6003   6.6153   0.9471 1.035538 1.121297 
1 1 1   14   22   57 o   3.4711   0.9172   0.1113   0.0949  -0.0066   0.1359   0.2238   0.1327   2.7209   1.2161   4.2212   1.3735 -1.500318 1.834486 
1 1 1   14   22   58 o   5.9417   0.6755   0.3970   0.0776   0.3941   0.1180   0.3993   0.1029   5.8314   1.0498   6.0520   0.8502 -0.2206130 1.350924 
1 1 1   14   22   59 o   2.4913   0.7704   0.0040   0.0730   0.0374   0.1087  -0.0235   0.0986   2.7140   1.1514   2.2687   1.0240 0.4453490 1.540870 
1 1 1   14   22   60 o   7.0196   0.3791   0.5092   0.0446   0.5123   0.0930   0.5083   0.0508   6.9660   0.6678   7.0731   0.3591 -0.1070414 0.7582517 
1 1 1   14   22   61 o   2.4127   0.7118   0.0224   0.0559   0.0652   0.0915  -0.0032   0.0707   2.7750   1.1033   2.0504   0.8997 0.7246182 1.423659 
1 1 1   14   22   62 o   2.4759   0.6676   0.0518   0.0391   0.0492   0.0438   0.0621   0.0873   2.2319   0.7864   2.7198   1.0791 -0.4879072 1.335217 
1 1 1   14   22   63 o   3.1482   0.7294   0.1123   0.0536   0.0924   0.0783   0.1299   0.0736   2.9443   1.0503   3.3521   1.0124 -0.4078536 1.458822 
1 1 1   14   22   64 f   2.5781   0.7044   0.0581   0.0515   0.0492   0.0709   0.0681   0.0750   2.4726   0.9752   2.6836   1.0166 -0.2109511 1.408720 
1 1 1   14   22   65 o   2.0849   0.6497  -0.0107   0.0538   0.0177   0.0759  -0.0393   0.0762   2.2626   0.9610   1.9073   0.8746 0.3553439 1.299411 
1 1 1   14   22   66 o   3.3369   0.6134   0.1259   0.0461   0.2011   0.0644   0.0467   0.0661   4.2696   0.7840   2.4043   0.9437 1.865257 1.226872 
1 1 1   14   23    0 o  111.784   0.9212  125.075   2.9117  125.075   2.9117  125.075   2.9117  111.784   1.3028  111.784   1.3028 0.000000 0.000000 
1 1 1   14   23    1 o   83.178   1.0631   69.389   1.7658   66.580   2.5337   72.041   2.4622   81.535   1.5538   84.821   1.4514 -3.286102 2.126243 
1 1 1   14   23    2 o   96.203   0.9478   92.695   1.8229   94.718   2.5609   90.617   2.5953   97.270   1.3164   95.137   1.3640 2.132935 1.895602 
1 1 1   14   23    3 o   15.950   2.9763   2.6420   1.0170   3.8265   1.4326   1.4389   1.4438   19.132   3.8794   12.768   4.5148 6.363688 5.952569 
1 1 1   14   23    4 o   39.506   1.3784   15.621   1.0878   14.598   1.5085   16.729   1.5702   38.160   1.9766   40.853   1.9217 -2.693134 2.756816 
1 1 1   14   23    5 o   37.600   1.4709   14.168   1.1018   14.074   1.4909   14.282   1.6354   37.467   1.9897   37.734   2.1670 -0.2668839 2.941863 
1 1 1   14   23    6 o   89.321   0.9405   79.833   1.6795   81.331   2.4157   78.432   2.3366   90.130   1.3401   88.511   1.3199 1.619110 1.881008 
1 1 1   14   23    7 o   10.931   3.0694   0.6168   1.0085   0.9061   1.4438   0.3412   1.4093   11.546   4.4350   10.317   4.2446 1.229210 6.138896 
1 1 1   14   23    8 o   65.969   1.0580   43.488   1.3930   45.014   2.0505   42.180   1.8982   67.039   1.5293   64.899   1.4625 2.139725 2.116051 
1 1 1   14   23    9 o  123.602   1.0190  153.017   2.5174  152.415   3.6220  153.580   3.5013  123.363   1.4680  123.840   1.4136 -0.4775162 2.037990 
1 1 1   14   23   10 o   27.854   2.1899   7.8661   1.2098   7.2843   1.7878   8.3577   1.6432   26.882   3.3253   28.825   2.8503 -1.942980 4.379724 
1 1 1   14   23   11 o  132.817   1.0667  176.399   2.8287  181.693   4.1445  171.782   3.8704  134.675   1.5387  130.959   1.4777 3.715668 2.133379 
1 1 1   14   23   12 o   71.224   1.0547   50.800   1.5020   50.131   2.0980   51.505   2.1514   70.743   1.4829   71.704   1.5002 -0.9611816 2.109360 
1 1 1   14   23   13 o  119.785   1.0903  143.604   2.6073  146.232   3.8172  141.306   3.5697  120.805   1.5799  118.765   1.5029 2.040962 2.180516 
1 1 1   14   23   14 o   42.939   1.3483   18.508   1.1560   18.781   1.5974   18.208   1.6750   43.275   1.8456   42.602   1.9659 0.6734657 2.696514 
1 1 1   14   23   15 o  101.704   0.8638  103.562   1.7569  102.701   2.4666  104.448   2.5029  101.276   1.2178  102.133   1.2253 -0.8568726 1.727537 
1 1 1   14   23   16 o   81.913   0.8510   67.187   1.3942   67.513   1.9697   66.860   1.9738   82.112   1.1994   81.713   1.2077 0.3987350 1.702093 
1 1 1   14   23   17 f   52.508   0.9793   27.622   1.0284   27.535   1.4559   27.709   1.4529   52.425   1.3886   52.591   1.3813 -0.1659851 1.958612 
1 1 1   14   23   18 o   72.620   0.8407   52.814   1.2208   52.862   1.7127   52.764   1.7406   72.654   1.1786   72.585   1.1990 0.6890869E-01 1.681324 
1 1 1   14   23   19 o  102.321   0.8225  104.833   1.6828  104.073   2.3529  105.628   2.4077  101.943   1.1540  102.699   1.1722 -0.7564011 1.644932 
1 1 1   14   23   20 o   28.951   1.4140   8.4616   0.8144   9.0048   1.1207   7.8537   1.1855   29.949   1.8710   27.954   2.1206 1.995304 2.827998 
1 1 1   14   23   21 o   58.983   0.8311   34.842   0.9803   34.437   1.3769   35.258   1.3962   58.635   1.1741   59.330   1.1766 -0.6945496 1.662207 
1 1 1   14   23   22 o   9.7139   2.5643   0.5338   0.7175  -0.1744   0.9881   1.3238   1.0436   7.7702   3.3867   11.658   3.8513 -3.887449 5.128580 
1 1 1   14   23   23 o   57.755   0.8292   33.370   0.9569   34.497   1.3911   32.357   1.3183   58.678   1.1853   56.832   1.1598 1.846336 1.658399 
1 1 1   14   23   24 o   18.029   1.8345   3.2883   0.6605   3.1450   0.9462   3.4244   0.9223   17.640   2.6820   18.419   2.5037 -0.7794209 3.669007 
1 1 1   14   23   25 o   41.808   0.8769   17.520   0.7332   17.709   1.0433   17.336   1.0305   42.030   1.2412   41.585   1.2390 0.4449921 1.753754 
1 1 1   14   23   26 o   99.132   0.7399   98.513   1.4654   99.847   2.0345   97.074   2.1126   99.835   1.0189   98.429   1.0731 1.405640 1.479817 
1 1 1   14   23   27 f   9.4211   2.4369   0.7233   0.6058   0.5044   0.8565   0.9425   0.8570   8.7682   3.4056   10.074   3.4864 -1.305765 4.873735 
1 1 1   14   23   28 o   69.034   0.6527   47.741   0.9010   47.807   1.2634   47.673   1.2853   69.084   0.9144   68.985   0.9316 0.9959412E-01 1.305355 
1 1 1   14   23   29 o   47.906   0.7186   23.000   0.6884   23.573   0.9798   22.442   0.9673   48.495   1.0102   47.316   1.0222 1.179497 1.437180 
1 1 1   14   23   30 o   36.560   0.8595   13.476   0.6257   12.302   0.8984   14.583   0.8720   34.999   1.2834   38.122   1.1436 -3.123562 1.719040 
1 1 1   14   23   31 o   62.682   0.6542   39.382   0.8199   39.585   1.1761   39.189   1.1436   62.838   0.9358   62.526   0.9145 0.3115349 1.308439 
1 1 1   14   23   32 f   19.639   1.3359   3.9588   0.5161   3.2558   0.7476   4.5985   0.7132   17.925   2.0855   21.353   1.6700 -3.428263 2.671762 
1 1 1   14   23   33 o   24.352   1.0223   6.0004   0.4955   5.5026   0.7149   6.4607   0.6874   23.365   1.5298   25.339   1.3564 -1.973747 2.044510 
1 1 1   14   23   34 o   11.909   1.9281   1.5022   0.4493   1.3028   0.6074   1.7433   0.6678   11.032   2.7576   12.787   2.6956 -1.755086 3.856251 
1 1 1   14   23   35 o   31.959   0.7498   10.302   0.4777   11.012   0.6662   9.5506   0.6853   33.105   1.0062   30.814   1.1119 2.290445 1.499588 
1 1 1   14   23   36 o   11.917   1.7044   1.4765   0.3989   1.1496   0.5410   1.8663   0.5907   10.341   2.6132   13.493   2.1889 -3.152224 3.408769 
1 1 1   14   23   37 o   33.173   0.6553   11.051   0.4345   10.744   0.6025   11.383   0.6272   32.695   0.9214   33.651   0.9320 -0.9567833 1.310580 
1 1 1   14   23   38 o   26.081   0.6392   6.8733   0.3311   7.1614   0.4484   6.5280   0.4909   26.695   0.8398   25.467   0.9639 1.227772 1.278430 
1 1 1   14   23   39 o   9.2198   1.7598   0.9049   0.3283   1.0426   0.5132   0.8096   0.4270   9.7767   2.5849   8.6629   2.3888 1.113827 3.519643 
1 1 1   14   23   40 o   15.914   0.8443   2.5580   0.2653   2.5228   0.3475   2.6073   0.4108   15.798   1.0998   16.030   1.2813 -0.2319365 1.688554 
1 1 1   14   23   41 o   18.871   0.7007   3.5893   0.2554   3.5659   0.3215   3.6294   0.4206   18.812   0.8544   18.930   1.1109 -0.1178036 1.401472 
1 1 1   14   23   42 o   5.7685   1.5704   0.1055   0.2549  -0.1007   0.3069   0.5638   0.4576   4.1164   1.8341   7.4206   2.5496 -3.304139 3.140813 
1 1 1   14   23   43 o   5.3240   1.4581   0.1841   0.2185   0.0927   0.2785   0.3304   0.3525   4.6056   1.8895   6.0423   2.2212 -1.436754 2.916137 
1 1 1   14   23   44 o   16.912   0.6364   2.9130   0.2093   2.9682   0.2680   2.8269   0.3351   17.145   0.7817   16.680   1.0044 0.4654007 1.272719 
1 1 1   14   23   45 o   9.3429   1.1389   0.9438   0.1966   0.9802   0.2451   0.8783   0.3292   9.7586   1.2560   8.9272   1.9002 0.8313618 2.277812 
1 1 1   14   23   46 o   5.8278   1.3024   0.3629   0.1680   0.3601   0.2183   0.3670   0.2634   5.7707   1.7441   5.8850   1.9347 -0.1142945 2.604776 
1 1 1   14   23   47 o   12.020   0.6600   1.5078   0.1526   1.6038   0.1952   1.3564   0.2450   12.565   0.7766   11.475   1.0673 1.089316 1.319979 
1 1 1   14   23   48 o   8.3847   0.8884   0.7286   0.1446   0.6989   0.1822   0.7791   0.2376   8.2007   1.1111   8.5686   1.3866 -0.3678646 1.776880 
1 1 1   14   23   49 o   10.446   0.6573   1.1832   0.1294   1.3716   0.1672   0.9019   0.2043   11.600   0.7207   9.2908   1.0994 2.309676 1.314514 
1 1 1   14   23   50 o   15.845   0.3876   2.5803   0.1180   2.6859   0.1495   2.4054   0.1923   16.313   0.4582   15.376   0.6254 0.9363813 0.7752982 
1 1 1   14   23   51 o   19.330   0.3871   3.7929   0.1496   3.6506   0.2093   3.9415   0.2139   18.957   0.5521   19.703   0.5427 -0.7460022 0.7741679 
1 1 1   14   23   52 o   8.8697   0.5878   0.8282   0.1017   0.8665   0.1321   0.7726   0.1592   9.1679   0.7207   8.5716   0.9289 0.5962305 1.175634 
1 1 1   14   23   53 o   3.6261   0.9505   0.1287   0.0927   0.1579   0.1227   0.0900   0.1414   3.8301   1.3198   3.4220   1.3681 0.4081872 1.900935 
1 1 1   14   23   54 o   3.6210   0.9152   0.1403   0.0849   0.1677   0.1111   0.1020   0.1315   3.8484   1.2565   3.3936   1.3310 0.4547863 1.830399 
1 1 1   14   23   55 o   2.8591   0.8465   0.0457   0.0809   0.0446   0.1081   0.0472   0.1219   2.7959   1.1651   2.9224   1.2284 -0.1265175 1.693007 
1 1 1   14   23   56 o   2.6733   0.7963   0.0294   0.0757   0.0823   0.1023  -0.0346   0.1126   2.9799   1.1727   2.3667   1.0775 0.6132267 1.592548 
1 1 1   14   23   57 o   3.9618   0.8608   0.1882   0.0732   0.1760   0.0930   0.2080   0.1185   3.8359   1.1343   4.0877   1.2949 -0.2518342 1.721500 
1 1 1   14   23   58 o   3.7779   0.7754   0.1657   0.0614   0.1440   0.0800   0.1968   0.0957   3.5091   1.0551   4.0467   1.1365 -0.5375564 1.550755 
1 1 1   14   23   59 o   2.3984   0.7498  -0.0023   0.0690   0.0079   0.1113  -0.0086   0.0879   2.5667   1.1276   2.2301   0.9887 0.3365550 1.499685 
1 1 1   14   23   60 o   4.5981   0.5902   0.2472   0.0471   0.2676   0.0562   0.1994   0.0860   5.0773   0.5536   4.1188   1.0425 0.9584846 1.180398 
1 1 1   14   23   61 o   7.1363   0.3628   0.5266   0.0517   0.5518   0.0726   0.5008   0.0736   7.3164   0.4963   6.9561   0.5293 0.3603153 0.7255858 
1 1 1   14   23   62 o   2.2078   0.6743   0.0077   0.0546  -0.0066   0.0807   0.0197   0.0742   2.1564   0.9527   2.2591   0.9546 -0.1027548 1.348678 
1 1 1   14   23   63 o   1.9390   0.6134  -0.0213   0.0498  -0.0536   0.0725   0.0077   0.0686   1.7788   0.8301   2.0992   0.9032 -0.3203187 1.226705 
1 1 1   14   23   64 o   2.4061   0.6664   0.0456   0.0475   0.0221   0.0711   0.0646   0.0638   2.2415   0.9400   2.5708   0.9450 -0.3293321 1.332854 
1 1 1   14   23   65 o   2.5936   0.6742   0.0660   0.0459   0.0664   0.0642   0.0656   0.0657   2.5927   0.9483   2.5945   0.9585 -0.1780748E-02 1.348313 
1 1 1   14   24    0 o   61.594   0.9806   38.024   1.7065   38.024   1.7065   38.024   1.7065   61.594   1.3868   61.594   1.3868 0.000000 0.000000 
1 1 1   14   24    1 o  109.564   0.9613  119.940   2.0940  122.703   3.1529  117.760   2.8009  110.682   1.4243  108.446   1.2914 2.236565 1.922605 
1 1 1   14   24    2 o   21.805   2.3644   4.7115   1.0217   4.1432   1.3409   5.4981   1.5775   20.267   3.3080   23.342   3.3791 -3.075424 4.728758 
1 1 1   14   24    3 o   62.936   0.9991   39.671   1.2575   39.969   1.7865   39.379   1.7704   63.171   1.4140   62.702   1.4117 0.4682159 1.998123 
1 1 1   14   24    4 o   49.308   1.2081   24.370   1.1912   24.374   1.6722   24.366   1.6974   49.313   1.6955   49.303   1.7215 0.1039124E-01 2.416190 
1 1 1   14   24    5 o   43.822   1.2689   19.202   1.1102   20.866   1.6137   17.707   1.5297   45.621   1.7685   42.023   1.8201 3.598484 2.537839 
1 1 1   14   24    6 o   59.672   1.0965   35.695   1.3080   34.908   1.8641   36.458   1.8360   59.022   1.5791   60.322   1.5218 -1.300224 2.193058 
1 1 1   14   24    7 o   54.566   1.1422   29.961   1.2414   31.817   1.7168   27.927   1.7971   56.351   1.5233   52.781   1.7024 3.570141 2.284464 
1 1 1   14   24    8 o   22.242   2.2530   4.9904   0.9991   4.9858   1.3604   4.9958   1.4722   22.238   3.0586   22.245   3.3090 -0.6946564E-02 4.506015 
1 1 1   14   24    9 o   80.864   0.9209   65.486   1.4886   65.393   2.0714   65.585   2.1405   80.807   1.2817   80.921   1.3226 -0.1148148 1.841767 
1 1 1   14   24   10 o   23.936   1.8961   5.8670   0.8903   6.9492   1.2344   4.6936   1.2853   26.295   2.3473   21.577   2.9785 4.717857 3.792269 
1 1 1   14   24   11 o   88.448   0.8344   78.333   1.4744   78.294   2.0372   78.375   2.1366   88.428   1.1519   88.468   1.2075 -0.4019928E-01 1.668830 
1 1 1   14   24   12 o   74.535   0.8198   55.561   1.2211   53.998   1.6865   57.283   1.7704   73.435   1.1483   75.634   1.1704 -2.198891 1.639601 
1 1 1   14   24   13 o   63.542   0.8486   40.457   1.0777   41.187   1.5060   39.691   1.5429   64.132   1.1741   62.952   1.2254 1.179798 1.697122 
1 1 1   14   24   14 o   55.663   0.8852   31.085   0.9839   32.425   1.3746   29.677   1.4088   56.899   1.2080   54.428   1.2942 2.470661 1.770338 
1 1 1   14   24   15 o   47.254   0.9512   22.379   0.8971   22.440   1.2297   22.310   1.3115   47.326   1.2992   47.183   1.3898 0.1431313 1.902484 
1 1 1   14   24   16 o   32.727   1.2299   10.780   0.8012   11.136   1.0926   10.366   1.1784   33.319   1.6396   32.135   1.8336 1.184326 2.459730 
1 1 1   14   24   17 o   48.505   0.9378   23.582   0.9090   23.420   1.3102   23.733   1.2622   48.342   1.3551   48.668   1.2967 -0.3259773 1.875594 
1 1 1   14   24   18 o   38.446   1.0388   14.788   0.7970   14.350   1.0858   15.300   1.1736   37.833   1.4350   39.060   1.5023 -1.227646 2.077542 
1 1 1   14   24   19 o   20.978   1.6865   4.4258   0.7069   4.2521   0.9734   4.6195   1.0281   20.544   2.3691   21.411   2.4009 -0.8669987 3.372936 
1 1 1   14   24   20 o   61.923   0.7670   38.373   0.9478   37.877   1.2948   38.946   1.3912   61.495   1.0528   62.351   1.1156 -0.8556595 1.533910 
1 1 1   14   24   21 o   63.710   0.7462   40.675   0.9500   41.027   1.3189   40.295   1.3695   64.000   1.0304   63.421   1.0797 0.5785065 1.492447 
1 1 1   14   24   22 o   59.654   0.7851   35.609   0.9344   34.994   1.2725   36.328   1.3765   59.099   1.0766   60.208   1.1431 -1.108597 1.570287 
1 1 1   14   24   23 o   8.0113   2.3211   0.0776   0.6197  -0.4317   0.8491   0.6580   0.9064   6.6600   3.0057   9.3625   3.5379 -2.702526 4.642297 
1 1 1   14   24   24 o   22.080   1.4022   4.9061   0.6189   4.7209   0.8615   5.1036   0.8897   21.649   1.9897   22.510   1.9763 -0.8615150 2.804400 
1 1 1   14   24   25 o   14.088   2.1073   2.0920   0.5750   2.0112   0.7956   2.1804   0.8320   13.799   2.9680   14.377   2.9924 -0.5775595 4.214663 
1 1 1   14   24   26 o   34.841   0.8805   12.182   0.6133   12.167   0.8548   12.197   0.8804   34.822   1.2273   34.861   1.2628 -0.3895569E-01 1.760966 
1 1 1   14   24   27 o   27.008   1.0290   7.3372   0.5556   7.0954   0.7878   7.5764   0.7836   26.563   1.4829   27.454   1.4271 -0.8912640 2.058018 
1 1 1   14   24   28 o   11.728   2.1430   1.4613   0.5075   1.6013   0.7263   1.3276   0.7094   12.261   2.9853   11.195   3.0754 1.066312 4.286078 
1 1 1   14   24   29 o   33.060   0.7973   10.972   0.5271   10.734   0.7445   11.211   0.7463   32.699   1.1384   33.420   1.1165 -0.7215576 1.594523 
1 1 1   14   24   30 o   48.848   0.6130   23.916   0.5988   24.057   0.8565   23.781   0.8373   48.988   0.8742   48.708   0.8596 0.2800026 1.226012 
1 1 1   14   24   31 o   10.131   2.0419   1.0867   0.4350   0.9887   0.6246   1.1790   0.6063   9.7404   2.9516   10.522   2.8223 -0.7819042 4.083771 
1 1 1   14   24   32 o   60.268   0.5475   36.334   0.6587   37.689   0.9682   35.166   0.8987   61.308   0.7896   59.227   0.7587 2.081203 1.095006 
1 1 1   14   24   33 o   21.823   0.9352   4.7988   0.4079   5.0223   0.5862   4.5890   0.5681   22.316   1.3133   21.329   1.3318 0.9869423 1.870378 
1 1 1   14   24   34 o   47.017   0.5708   22.229   0.5354   21.404   0.7765   22.977   0.7393   46.177   0.8407   47.857   0.7724 -1.680035 1.141679 
1 1 1   14   24   35 o   13.342   1.3865   1.8256   0.3676   1.7950   0.5492   1.8504   0.4947   13.222   2.0770   13.463   1.8374 -0.2407150 2.773094 
1 1 1   14   24   36 o   8.2812   1.8660   0.7131   0.3465   0.7118   0.5226   0.7141   0.4628   8.3225   2.7253   8.2399   2.5497 0.8255291E-01 3.732034 
1 1 1   14   24   37 o   11.269   1.4852   1.3192   0.3261   1.5972   0.4895   1.0975   0.4373   12.446   1.9666   10.091   2.2262 2.355161 2.970446 
1 1 1   14   24   38 o   34.877   0.5800   12.178   0.3997   12.613   0.6196   11.868   0.5232   35.393   0.8753   34.361   0.7613 1.032139 1.160041 
1 1 1   14   24   39 o   9.0689   1.5446   0.8971   0.2769   0.9391   0.3835   0.8514   0.4003   9.3073   2.1085   8.8305   2.2577 0.4767923 3.089195 
1 1 1   14   24   40 o   6.4376   1.6008   0.3908   0.2617   0.5333   0.3661   0.2418   0.3744   7.1074   2.2783   5.7677   2.2493 1.339660 3.201537 
1 1 1   14   24   41 o   7.5724   1.4997   0.6064   0.2360   0.4750   0.3086   0.7912   0.3661   6.6788   2.0853   8.4661   2.1560 -1.787313 2.999421 
1 1 1   14   24   42 o   6.3452   1.3673   0.3783   0.2031   0.1498   0.2676   0.6883   0.3118   4.7815   1.8917   7.9089   1.9749 -3.127445 2.734675 
1 1 1   14   24   43 o   12.190   0.7766   1.5192   0.1859   1.5231   0.2413   1.5136   0.2915   12.234   0.9863   12.146   1.1999 0.8836746E-01 1.553246 
1 1 1   14   24   44 o   18.422   0.5161   3.5138   0.1841   3.8436   0.2398   3.0403   0.2874   19.530   0.6139   17.315   0.8298 2.215141 1.032227 
1 1 1   14   24   45 o   13.321   0.6699   1.8184   0.1717   1.8306   0.2159   1.7973   0.2833   13.423   0.8044   13.220   1.0715 0.2029943 1.339865 
1 1 1   14   24   46 o   15.057   0.7215   2.3533   0.2147   2.2264   0.3239   2.4529   0.2869   14.652   1.1052   15.461   0.9277 -0.8092327 1.442933 
1 1 1   14   24   47 o   5.4783   1.2758   0.2999   0.1614   0.1955   0.2041   0.4743   0.2638   4.5558   1.6876   6.4009   1.9138 -1.845064 2.551637 
1 1 1   14   24   48 o   19.233   0.3952   3.7726   0.1404   3.8155   0.1695   3.6786   0.2507   19.457   0.4355   19.008   0.6595 0.4483299 0.7903193 
1 1 1   14   24   49 o   6.3608   0.9539   0.4487   0.1163   0.4206   0.1516   0.4889   0.1812   6.1507   1.2750   6.5709   1.4192 -0.4201941 1.907821 
1 1 1   14   24   50 o   3.9237   0.9597   0.1413   0.1072   0.2700   0.1392  -0.0464   0.1680   4.8630   1.3717   2.9844   1.3425 1.878603 1.919390 
1 1 1   14   24   51 o   10.310   0.4688   1.1031   0.0909   1.1246   0.1117   1.0609   0.1562   10.511   0.5313   10.110   0.7725 0.4009094 0.9376138 
1 1 1   14   24   52 o   3.0031   0.8889   0.0270   0.0901  -0.0252   0.1176   0.1009   0.1401   2.5429   1.1341   3.4633   1.3690 -0.9204609 1.777780 
1 1 1   14   24   53 o   2.4583   0.7838  -0.0756   0.0851  -0.1729   0.1138   0.0474   0.1280   1.9190   0.9332   2.9976   1.2595 -1.078607 1.567517 
1 1 1   14   24   54 o   4.4675   0.8417   0.2393   0.0761   0.2348   0.1006   0.2453   0.1161   4.4512   1.1283   4.4837   1.2493 -0.3258324E-01 1.683388 
1 1 1   14   24   55 o   4.8522   0.7310   0.2875   0.0723   0.4134   0.0991   0.1448   0.1056   6.1868   0.8010   3.5177   1.2230 2.669071 1.462005 
1 1 1   14   24   56 o   2.8043   0.7940   0.0648   0.0676   0.0556   0.0942   0.0746   0.0971   2.7202   1.1047   2.8884   1.1407 -0.1681497 1.587934 
1 1 1   14   24   57 o   4.1046   0.7527   0.2012   0.0622   0.2161   0.0816   0.1806   0.0961   4.3333   0.9665   3.8759   1.1543 0.4573953 1.505490 
1 1 1   14   24   58 f   2.8244   0.7162   0.0798   0.0511   0.0606   0.0667   0.1070   0.0794   2.5496   0.9608   3.0993   1.0622 -0.5497143 1.432311 
1 1 1   14   24   59 f   2.9444   0.6740   0.0875   0.0523   0.1581   0.0713   0.0053   0.0770   3.7012   0.9570   2.1877   0.9494 1.513481 1.348015 
1 1 1   14   24   60 o   2.4583   0.6979   0.0419   0.0520   0.0625   0.0798   0.0266   0.0686   2.6652   1.0385   2.2514   0.9327 0.4138131 1.395858 
1 1 1   14   24   61 o   2.6965   0.7243   0.0685   0.0540   0.0731   0.0766   0.0638   0.0762   2.7433   1.0302   2.6497   1.0184 0.9368229E-01 1.448612 
1 1 1   14   24   62 o   2.8271   0.6565   0.0840   0.0453   0.1250   0.0641   0.0429   0.0641   3.3060   0.9303   2.3483   0.9266 0.9576955 1.313002 
1 1 1   14   24   63 o   2.0441   0.6125   0.0088   0.0445  -0.0189   0.0647   0.0335   0.0612   1.8599   0.8351   2.2283   0.8962 -0.3684232 1.225034 
1 1 1   14   25    0 o   64.424   1.1827   41.647   2.1518   41.647   2.1518   41.647   2.1518   64.424   1.6725   64.424   1.6725 0.000000 0.000000 
1 1 1   14   25    1 o   27.195   1.8760   7.4565   1.0189   7.6250   1.4137   7.2744   1.4697   27.521   2.5684   26.868   2.7350 0.6522655 3.751933 
1 1 1   14   25    2 o   51.993   1.0524   27.094   1.0938   28.317   1.5558   25.899   1.5380   53.155   1.4634   50.831   1.5128 2.324047 2.104808 
1 1 1   14   25    3 o   60.416   1.0011   36.611   1.2074   37.187   1.6653   35.972   1.7532   60.922   1.3668   59.911   1.4632 1.011829 2.002240 
1 1 1   14   25    4 o   74.788   0.9659   55.993   1.4217   55.771   1.8508   56.312   2.2205   74.620   1.2402   74.955   1.4812 -0.3349609 1.931826 
1 1 1   14   25    5 o   30.606   1.4981   9.4104   0.9164   9.3741   1.2727   9.4495   1.3207   30.547   2.0832   30.665   2.1535 -0.1178093 2.996201 
1 1 1   14   25    6 o   18.826   2.2328   3.6420   0.8209   3.7852   1.1421   3.4890   1.1807   19.365   2.9489   18.287   3.3534 1.078058 4.465566 
1 1 1   14   25    7 o   69.019   0.8168   47.705   1.1268   47.693   1.5683   47.718   1.6202   69.011   1.1362   69.027   1.1736 -0.1505280E-01 1.633505 
1 1 1   14   25    8 o   68.376   0.7930   46.753   1.0836   48.536   1.5701   45.131   1.4974   69.619   1.1276   67.133   1.1152 2.485458 1.585955 
1 1 1   14   25    9 f   46.605   0.9402   21.761   0.8756   23.025   1.2487   20.539   1.2280   47.938   1.3024   45.273   1.3562 2.665180 1.880321 
1 1 1   14   25   10 o   27.180   1.4371   7.4234   0.7812   7.4645   1.1011   7.3818   1.1084   27.257   2.0199   27.104   2.0448 0.1528797 2.874162 
1 1 1   14   25   11 o   49.521   0.8892   24.569   0.8807   24.321   1.2445   24.818   1.2465   49.270   1.2629   49.771   1.2522 -0.5012398 1.778494 
1 1 1   14   25   12 o   22.568   1.6650   5.1314   0.7510   5.2871   1.0539   4.9707   1.0704   22.920   2.2991   22.217   2.4090 0.7032795 3.330018 
1 1 1   14   25   13 o   25.471   1.4330   6.5115   0.7289   6.0265   1.0114   7.0357   1.0514   24.483   2.0656   26.459   1.9869 -1.975933 2.866070 
1 1 1   14   25   14 o   94.024   0.7264   88.527   1.3659   89.317   1.9367   87.744   1.9266   94.442   1.0253   93.606   1.0291 0.8356323 1.452702 
1 1 1   14   25   15 f   49.268   0.8390   24.300   0.8263   23.506   1.1487   25.151   1.1897   48.435   1.1858   50.101   1.1873 -1.666370 1.677999 
1 1 1   14   25   16 f   57.785   0.7659   33.426   0.8848   32.687   1.2291   34.221   1.2746   57.123   1.0758   58.447   1.0904 -1.324249 1.531807 
1 1 1   14   25   17 o   51.241   0.8515   26.261   0.8658   26.752   1.3140   25.885   1.1511   51.656   1.2718   50.825   1.1324 0.8309212 1.702918 
1 1 1   14   25   18 o   81.001   0.6805   65.689   1.1021   64.820   1.5359   66.611   1.5822   80.450   0.9545   81.552   0.9701 -1.101776 1.360964 
1 1 1   14   25   19 o   26.754   1.2289   7.1934   0.6568   7.1626   0.9071   7.2273   0.9524   26.697   1.6989   26.811   1.7761 -0.1142349 2.457781 
1 1 1   14   25   20 o   69.477   0.6705   48.363   0.9314   49.176   1.3088   47.529   1.3257   70.070   0.9339   68.883   0.9623 1.186745 1.340942 
1 1 1   14   25   21 o   86.435   0.6710   74.846   1.1599   75.393   1.6351   74.292   1.6457   86.755   0.9424   86.116   0.9555 0.6380997 1.342052 
1 1 1   14   25   22 o   25.574   1.2190   6.5801   0.6221   6.6057   0.9115   6.5577   0.8512   25.615   1.7792   25.532   1.6668 0.8283615E-01 2.437979 
1 1 1   14   25   23 o   36.958   0.8599   13.711   0.6354   13.953   0.8935   13.462   0.9038   37.291   1.1980   36.625   1.2338 0.6660957 1.719707 
1 1 1   14   25   24 o   60.451   0.6489   36.626   0.7845   37.154   1.1087   36.097   1.1103   60.889   0.9104   60.014   0.9250 0.8747902 1.297881 
1 1 1   14   25   25 o   42.765   0.7217   18.345   0.6172   18.509   0.8679   18.176   0.8778   42.961   1.0101   42.569   1.0310 0.3913651 1.443387 
1 1 1   14   25   26 o   24.680   1.0692   6.1457   0.5265   6.5711   0.7398   5.7092   0.7494   25.554   1.4475   23.806   1.5740 1.748274 2.138334 
1 1 1   14   25   27 o   60.699   0.5883   36.898   0.7137   37.588   1.0330   36.268   0.9871   61.239   0.8434   60.158   0.8204 1.081230 1.176640 
1 1 1   14   25   28 o   18.223   1.2506   3.3570   0.4557   3.4564   0.6491   3.2604   0.6399   18.490   1.7553   17.956   1.7818 0.5348034 2.501167 
1 1 1   14   25   29 o   17.912   1.2225   3.2501   0.4376   3.3841   0.6176   3.1151   0.6201   18.288   1.6886   17.536   1.7681 0.7518578 2.444920 
1 1 1   14   25   30 o   41.374   0.6065   17.093   0.5004   18.303   0.7431   16.088   0.6770   42.706   0.8701   40.042   0.8453 2.664024 1.213064 
1 1 1   14   25   31 o   19.841   1.0142   3.9704   0.4021   4.1962   0.5832   3.7658   0.5550   20.378   1.4310   19.303   1.4377 1.074352 2.028444 
1 1 1   14   25   32 o   25.081   0.7787   6.3180   0.3900   6.8079   0.5669   5.8778   0.5374   26.004   1.0901   24.159   1.1122 1.844925 1.557332 
1 1 1   14   25   33 o   18.206   0.9666   3.3790   0.3494   3.0371   0.5066   3.6892   0.4826   17.306   1.4638   19.107   1.2628 -1.801422 1.933282 
1 1 1   14   25   34 o   30.681   0.6018   9.4637   0.3690   9.4782   0.5330   9.4503   0.5114   30.701   0.8680   30.662   0.8339 0.3854752E-01 1.203677 
1 1 1   14   25   35 f   23.324   0.7067   5.4862   0.3295   5.4314   0.4710   5.5388   0.4612   23.207   1.0148   23.441   0.9838 -0.2341976 1.413377 
1 1 1   14   25   36 o   6.6357   1.6807   0.3905   0.2913   0.2036   0.4199   0.5639   0.4045   5.8854   2.3558   7.3861   2.3977 -1.500776 3.361310 
1 1 1   14   25   37 o   17.818   0.7902   3.2180   0.2810   3.2010   0.4105   3.2330   0.3854   17.766   1.1552   17.871   1.0784 -0.1048145 1.580342 
1 1 1   14   25   38 o   13.840   1.0095   1.9188   0.2758   2.2609   0.4350   1.6889   0.3566   14.838   1.4657   12.842   1.3886 1.996212 2.019030 
1 1 1   14   25   39 o   16.160   0.8771   2.7171   0.2775   2.3452   0.4185   3.0090   0.3707   15.113   1.3846   17.207   1.0772 -2.094549 1.754285 
1 1 1   14   25   40 o   14.353   0.8821   2.1083   0.2481   2.6976   0.3632   1.5925   0.3398   16.267   1.1164   12.440   1.3659 3.827199 1.764112 
1 1 1   14   25   41 o   10.857   1.0185   1.2198   0.2154   1.2095   0.2749   1.2361   0.3467   10.842   1.2675   10.872   1.5945 -0.2975368E-01 2.036913 
1 1 1   14   25   42 f   6.3725   1.4807   0.4313   0.2230   0.5459   0.3089   0.3066   0.3223   7.0060   2.0657   5.7390   2.1220 1.266943 2.961442 
1 1 1   14   25   43 o   14.252   0.8578   2.1166   0.2373   2.1641   0.3035   2.0420   0.3805   14.522   1.0449   13.982   1.3606 0.5395756 1.715550 
1 1 1   14   25   44 o   4.2861   1.2746   0.0509   0.1882   0.1574   0.2745  -0.0435   0.2585   4.7366   1.9011   3.8357   1.6985 0.9008398 2.549283 
1 1 1   14   25   45 o   8.8654   0.8296   0.8193   0.1464   0.7901   0.1964   0.8559   0.2196   8.7028   1.1284   9.0281   1.2164 -0.3253469 1.659196 
1 1 1   14   25   46 f   10.731   0.6066   1.1829   0.1287   1.1693   0.1693   1.2016   0.1981   10.681   0.7927   10.782   0.9185 -0.1014080 1.213281 
1 1 1   14   25   47 o   3.8011   1.0525   0.1113   0.1188   0.1616   0.1583   0.0467   0.1795   4.0748   1.4897   3.5275   1.4873 0.5472691 2.105020 
1 1 1   14   25   48 o   6.4257   0.9804   0.4677   0.1211   0.4603   0.1592   0.4778   0.1867   6.4148   1.2861   6.4366   1.4800 -0.2185965E-01 1.960742 
1 1 1   14   25   49 o   4.8253   1.0333   0.2745   0.1101   0.3166   0.1424   0.2119   0.1736   5.2448   1.3501   4.4059   1.5645 0.8388162 2.066550 
1 1 1   14   25   50 o   8.7630   0.5703   0.7879   0.0967   0.7471   0.1209   0.8605   0.1610   8.4956   0.7114   9.0304   0.8916 -0.5347843 1.140664 
1 1 1   14   25   51 o   2.8970   0.9018  -0.0195   0.1007  -0.0783   0.1298   0.0696   0.1598   2.4252   1.1236   3.3688   1.4108 -0.9435754 1.803587 
1 1 1   14   25   52 o   2.7709   0.8411   0.0186   0.0840  -0.0198   0.1127   0.0667   0.1262   2.4685   1.1053   3.0732   1.2682 -0.6047301 1.682207 
1 1 1   14   25   53 o   2.8761   0.8359   0.0605   0.0780   0.0866   0.1046   0.0278   0.1172   3.0252   1.1871   2.7270   1.1771 0.2982266 1.671713 
1 1 1   14   25   54 o   10.799   0.3542   1.2316   0.0741   1.0592   0.1150   1.3538   0.0968   10.089   0.5701   11.509   0.4207 -1.419791 0.7084793 
1 1 1   14   25   55 o   4.4463   0.7035   0.2264   0.0655   0.1158   0.0900   0.3507   0.0955   3.2159   1.1283   5.6767   0.8407 -2.460811 1.407059 
1 1 1   14   25   56 o   7.1362   0.3683   0.5292   0.0511   0.5386   0.0653   0.5144   0.0819   7.2475   0.4506   7.0250   0.5826 0.2225604 0.7365072 
1 1 1   14   25   57 o   5.2969   0.5053   0.2979   0.0532   0.2938   0.0713   0.3031   0.0799   5.2721   0.6763   5.3217   0.7508 -0.4960012E-01 1.010513 
1 1 1   14   25   58 o   2.8202   0.6804   0.0735   0.0513   0.1420   0.0735   0.0085   0.0716   3.4967   1.0001   2.1436   0.9227 1.353142 1.360715 
1 1 1   14   25   59 o   2.6375   0.6823   0.0675   0.0472   0.0520   0.0642   0.0858   0.0698   2.4389   0.9357   2.8360   0.9934 -0.3971193 1.364700 
1 1 1   14   25   60 f   2.3971   0.6439   0.0289   0.0463  -0.0238   0.0608   0.1022   0.0716   1.7672   0.8004   3.0271   1.0089 -1.259913 1.287839 
1 1 1   14   25   61 o   2.4178   0.6806   0.0444   0.0493   0.0457   0.0693   0.0432   0.0701   2.4248   0.9614   2.4108   0.9637 0.1401639E-01 1.361248 
1 1 1   14   25   62 o   1.8247   0.5727  -0.0180   0.0426  -0.0461   0.0591   0.0125   0.0614   1.6060   0.7494   2.0435   0.8662 -0.4374529 1.145396 
1 1 1   14   26    0 o   79.693   1.0328   63.659   2.3263   63.659   2.3263   63.659   2.3263   79.693   1.4606   79.693   1.4606 0.000000 0.000000 
1 1 1   14   26    1 o   55.355   1.0695   30.611   1.1747   29.826   1.5573   31.649   1.7895   54.543   1.4276   56.167   1.5930 -1.624336 2.139047 
1 1 1   14   26    2 o   43.056   1.1977   18.530   1.0291   17.445   1.4002   19.804   1.5177   41.692   1.6793   44.420   1.7084 -2.727539 2.395500 
1 1 1   14   26    3 o   39.758   1.2748   15.705   0.9959   15.020   1.2812   16.750   1.5831   38.688   1.6558   40.828   1.9388 -2.140518 2.549623 
1 1 1   14   26    4 o   41.621   1.1527   17.291   0.9540   16.583   1.2716   18.202   1.4428   40.658   1.5637   42.585   1.6941 -1.926834 2.305453 
1 1 1   14   26    5 o   18.090   2.2205   3.3656   0.7796   2.8012   1.0761   3.9889   1.1309   16.314   3.4091   19.866   2.8462 -3.552607 4.441047 
1 1 1   14   26    6 o   52.405   0.8706   27.528   0.9122   28.119   1.2839   26.925   1.2963   52.975   1.2118   51.835   1.2504 1.139904 1.741264 
1 1 1   14   26    7 o   24.131   1.5789   5.8706   0.7608   6.0268   1.0558   5.7018   1.0973   24.471   2.1572   23.791   2.3062 0.6797047 3.157856 
1 1 1   14   26    8 o   29.932   1.2646   9.0037   0.7567   9.2781   1.0681   8.7271   1.0722   30.393   1.7571   29.472   1.8191 0.9209480 2.529119 
1 1 1   14   26    9 o   7.9649   2.4067  -0.0135   0.6797  -0.0308   0.9421   0.0052   0.9816   7.8473   3.3612   8.0825   3.4454 -0.2351441 4.813407 
1 1 1   14   26   10 o   25.423   1.3786   6.5010   0.7007   6.4977   0.9764   6.5044   1.0060   25.419   1.9207   25.427   1.9781 -0.8735657E-02 2.757202 
1 1 1   14   26   11 o   86.645   0.7044   75.193   1.2206   75.089   1.7227   75.297   1.7297   86.586   0.9948   86.705   0.9975 -0.1194839 1.408738 
1 1 1   14   26   12 o   38.432   0.9575   14.817   0.7355   14.907   1.0245   14.722   1.0566   38.554   1.3287   38.309   1.3790 0.2443542 1.914956 
1 1 1   14   26   13 o   71.153   0.7001   50.677   0.9959   49.499   1.3851   51.938   1.4331   70.298   0.9852   72.008   0.9951 -1.710381 1.400268 
1 1 1   14   26   14 o   65.361   0.7017   42.794   0.9172   42.819   1.2871   42.768   1.3073   65.381   0.9843   65.341   1.0004 0.4080200E-01 1.403404 
1 1 1   14   26   15 o   40.590   0.8667   16.515   0.7034   16.301   0.9824   16.740   1.0076   40.320   1.2183   40.859   1.2330 -0.5382919 1.733333 
1 1 1   14   26   16 o   18.539   1.6936   3.4983   0.6220   4.0175   0.8757   2.9695   0.8838   19.953   2.1944   17.125   2.5803 2.828316 3.387228 
1 1 1   14   26   17 o   43.905   0.8186   19.319   0.7183   19.571   1.0384   19.088   0.9945   44.178   1.1753   43.633   1.1397 0.5443726 1.637119 
1 1 1   14   26   18 o   34.709   0.9330   12.093   0.6476   12.077   0.9082   12.108   0.9236   34.688   1.3091   34.730   1.3297 -0.4251480E-01 1.865962 
1 1 1   14   26   19 o   22.037   1.3324   4.8873   0.5842   4.2420   0.8068   5.5989   0.8472   20.502   1.9675   23.572   1.7971 -3.069496 2.664700 
1 1 1   14   26   20 o   58.639   0.6591   34.462   0.7730   34.858   1.0943   34.067   1.0921   58.975   0.9277   58.302   0.9366 0.6739159 1.318274 
1 1 1   14   26   21 o   59.941   0.6586   36.019   0.7876   36.067   1.0767   35.963   1.1551   59.989   0.8974   59.892   0.9643 0.9751511E-01 1.317298 
1 1 1   14   26   22 o   24.663   1.1343   6.1437   0.5573   5.9281   0.8167   6.3314   0.7623   24.248   1.6841   25.078   1.5199 -0.8303394 2.268510 
1 1 1   14   26   23 o   36.962   0.7666   13.711   0.5667   13.700   0.7956   13.723   0.8072   36.948   1.0767   36.977   1.0915 -0.2873230E-01 1.533213 
1 1 1   14   26   24 o   24.056   1.0379   5.8245   0.4992   5.6622   0.6971   5.9953   0.7153   23.712   1.4699   24.400   1.4658 -0.6879025 2.075850 
1 1 1   14   26   25 f   48.899   0.6409   23.935   0.6252   23.337   0.8505   24.638   0.9222   48.240   0.8815   49.558   0.9305 -1.318378 1.281748 
1 1 1   14   26   26 o   8.6828   2.0124   0.6592   0.4439   0.1225   0.6222   1.2159   0.6336   6.7042   2.7943   10.661   2.8966 -3.957057 4.024755 
1 1 1   14   26   27 o   13.512   1.6426   1.9263   0.4268   2.3201   0.6002   1.5236   0.6070   15.092   1.9883   11.931   2.6152 3.161160 3.285175 
1 1 1   14   26   28 o   25.105   0.8356   6.3304   0.4190   6.7477   0.6106   5.9590   0.5761   25.885   1.1794   24.324   1.1842 1.560511 1.671292 
1 1 1   14   26   29 f   44.473   0.5569   19.819   0.4947   20.380   0.7213   19.321   0.6797   45.063   0.8004   43.883   0.7745 1.180733 1.113714 
1 1 1   14   26   30 o   18.326   0.9998   3.4010   0.3656   3.4011   0.5352   3.4008   0.5008   18.319   1.4606   18.334   1.3657 -0.1450920E-01 1.999671 
1 1 1   14   26   31 o   19.428   0.9044   3.8208   0.3510   3.7630   0.5062   3.8744   0.4872   19.280   1.3128   19.576   1.2443 -0.2955761 1.808819 
1 1 1   14   26   32 o   36.179   0.5454   13.135   0.3940   13.413   0.5762   12.891   0.5400   36.535   0.7885   35.823   0.7538 0.7116394 1.090850 
1 1 1   14   26   33 o   40.602   0.4948   16.549   0.4014   16.689   0.5826   16.422   0.5537   40.762   0.7147   40.442   0.6845 0.3201218 0.9896149 
1 1 1   14   26   34 o   8.9999   1.5797   0.8730   0.2853   1.0731   0.4179   0.6983   0.3904   9.9575   2.1590   8.0424   2.3067 1.915142 3.159473 
1 1 1   14   26   35 o   22.933   0.6461   5.3136   0.2960   5.0603   0.4202   5.5631   0.4170   22.384   0.9387   23.482   0.8880 -1.098019 1.292118 
1 1 1   14   26   36 o   13.583   0.9988   1.8954   0.2707   1.8516   0.3942   1.9345   0.3723   13.421   1.4685   13.746   1.3544 -0.3251171 1.997686 
1 1 1   14   26   37 f   5.9680   1.6392   0.2749   0.2741   0.2640   0.4473   0.2815   0.3468   6.1423   2.4407   5.7937   2.1887 0.3486648 3.278302 
1 1 1   14   26   38 f   5.9179   1.4772   0.3098   0.2319   0.0925   0.3302   0.5211   0.3256   4.9053   2.0396   6.9305   2.1375 -2.025153 2.954468 
1 1 1   14   26   39 o   14.408   0.9175   2.0992   0.2582   2.3260   0.4204   1.9618   0.3273   14.985   1.4028   13.831   1.1831 1.153831 1.835058 
1 1 1   14   26   40 o   12.816   0.9306   1.6924   0.2380   1.5696   0.3239   1.8365   0.3508   12.313   1.3151   13.318   1.3171 -1.005189 1.861222 
1 1 1   14   26   41 o   4.1052   1.2974  -0.0682   0.2108  -0.1047   0.3522  -0.0478   0.2631   4.3232   1.9443   3.8871   1.7184 0.4361084 2.594845 
1 1 1   14   26   42 o   7.0778   1.2734   0.5825   0.1775   0.6307   0.2205   0.4937   0.2990   7.5817   1.5078   6.5739   2.0524 1.007814 2.546749 
1 1 1   14   26   43 o   4.0585   1.1654   0.0985   0.1477   0.0851   0.2013   0.1140   0.2174   3.9342   1.6090   4.1828   1.6863 -0.2485735 2.330771 
1 1 1   14   26   44 o   8.6787   0.8265   0.8101   0.1355   0.8519   0.1692   0.7354   0.2261   9.0772   0.9321   8.2802   1.3650 0.7970009 1.652929 
1 1 1   14   26   45 o   4.7145   1.1566   0.2150   0.1432   0.0686   0.1997   0.3699   0.2054   3.7824   1.5802   5.6466   1.6892 -1.864200 2.313123 
1 1 1   14   26   46 o   8.4362   0.7934   0.7585   0.1338   0.7803   0.1906   0.7373   0.1879   8.5596   1.1136   8.3128   1.1303 0.2468624 1.586756 
1 1 1   14   26   47 o   6.1954   0.9764   0.4414   0.1178   0.4263   0.1722   0.4548   0.1615   6.0604   1.4400   6.3305   1.3191 -0.2700682 1.952830 
1 1 1   14   26   48 o   8.0242   0.6171   0.6815   0.0979   0.7180   0.1314   0.6360   0.1467   8.3020   0.7914   7.7464   0.9470 0.5556521 1.234121 
1 1 1   14   26   49 o   5.2657   0.8899   0.3169   0.0927   0.2554   0.1239   0.3949   0.1395   4.6726   1.2862   5.8588   1.2301 -1.186156 1.779712 
1 1 1   14   26   50 o   7.5082   0.5613   0.6156   0.0813   0.7091   0.1083   0.4945   0.1232   8.2505   0.6563   6.7658   0.9107 1.484683 1.122521 
1 1 1   14   26   51 o   5.9808   0.7343   0.4157   0.0823   0.4459   0.1058   0.3695   0.1310   6.4251   0.8234   5.5364   1.2160 0.8887076 1.468601 
1 1 1   14   26   52 o   2.7233   0.8192   0.0203   0.0786  -0.0308   0.1024   0.0932   0.1225   2.2758   1.0339   3.1708   1.2711 -0.8949733 1.638451 
1 1 1   14   26   53 o   7.9795   0.4759   0.6708   0.0757   0.5962   0.1043   0.7535   0.1099   7.4983   0.6958   8.4607   0.6495 -0.9624205 0.9518519 
1 1 1   14   26   54 o   2.5527   0.7583   0.0169   0.0686   0.0844   0.1002  -0.0426   0.0941   2.9828   1.1635   2.1226   0.9727 0.8602376 1.516532 
1 1 1   14   26   55 o   4.2773   0.6597   0.2157   0.0574   0.3005   0.0789   0.1208   0.0835   5.3015   0.7440   3.2531   1.0896 2.048403 1.319359 
1 1 1   14   26   56 o   6.8685   0.3496   0.4940   0.0471   0.5455   0.0633   0.4298   0.0707   7.3011   0.4333   6.4359   0.5489 0.8651581 0.6992856 
1 1 1   14   26   57 o   7.3124   0.3225   0.5626   0.0457   0.4200   0.0661   0.6931   0.0632   6.3747   0.5187   8.2501   0.3833 -1.875445 0.6449397 
1 1 1   14   26   58 o   5.0401   0.4280   0.2672   0.0427   0.3120   0.0605   0.2227   0.0602   5.4829   0.5514   4.5972   0.6549 0.8856492 0.8560660 
1 1 1   14   26   59 o   2.0136   0.6227  -0.0023   0.0478   0.0097   0.0637  -0.0178   0.0723   2.0507   0.8759   1.9765   0.8852 0.7421768E-01 1.245347 
1 1 1   14   26   60 o   3.3611   0.6471   0.1291   0.0448   0.1167   0.0634   0.1415   0.0633   3.1993   0.9332   3.5229   0.8966 -0.3236387 1.294111 
1 1 1   14   26   61 f   2.5102   0.6323   0.0604   0.0420   0.0251   0.0614   0.0915   0.0577   2.1526   0.8859   2.8678   0.9025 -0.7151458 1.264658 
1 1 1   14   27    0 o   42.264   0.9594   17.945   1.1443   17.945   1.1443   17.945   1.1443   42.264   1.3568   42.264   1.3568 0.000000 0.000000 
1 1 1   14   27    1 o   36.573   1.0104   13.425   0.7388   13.508   1.0324   13.338   1.0577   36.691   1.4069   36.456   1.4506 0.2357521 2.020847 
1 1 1   14   27    2 o   81.693   0.8188   67.184   1.3152   68.571   1.7194   65.229   2.0417   82.731   1.0392   80.655   1.2657 2.076874 1.637649 
1 1 1   14   27    3 o   56.867   0.8012   32.381   0.9105   30.587   1.2690   34.284   1.3072   55.243   1.1486   58.490   1.1174 -3.247078 1.602438 
1 1 1   14   27    4 o   34.283   1.1439   11.799   0.7824   11.708   1.0684   11.905   1.1491   34.144   1.5645   34.422   1.6692 -0.2772026 2.287737 
1 1 1   14   27    5 o   22.109   1.7649   4.9844   0.7691   5.9612   1.0897   4.0145   1.0858   24.310   2.2412   19.908   2.7270 4.401665 3.529808 
1 1 1   14   27    6 o   32.805   1.2273   10.851   0.8026   11.339   1.1076   10.311   1.1646   33.594   1.6485   32.017   1.8188 1.576553 2.454692 
1 1 1   14   27    7 o   35.489   1.1449   12.656   0.8093   12.683   1.0964   12.625   1.1995   35.537   1.5426   35.441   1.6923 0.9579468E-01 2.289875 
1 1 1   14   27    8 o   27.064   1.4438   7.4055   0.7782   7.7276   1.0681   7.0410   1.1362   27.705   1.9276   26.423   2.1499 1.281128 2.887533 
1 1 1   14   27    9 o   51.758   0.8986   26.902   0.9261   27.216   1.2564   26.527   1.3703   52.098   1.2058   51.419   1.3325 0.6793861 1.797125 
1 1 1   14   27   10 o   31.796   1.0824   10.154   0.6880   10.084   0.9586   10.229   0.9881   31.684   1.5128   31.907   1.5484 -0.2232227 2.164760 
1 1 1   14   27   11 o  110.727   0.7426  122.836   1.6438  121.452   2.2860  124.316   2.3654  110.084   1.0383  111.369   1.0620 -1.284805 1.485211 
1 1 1   14   27   12 o   34.978   0.9708   12.258   0.6784   11.610   0.9355   12.977   0.9852   34.004   1.3756   35.951   1.3702 -1.946915 1.941566 
1 1 1   14   27   13 o   41.029   0.8354   16.908   0.6846   17.663   0.9612   16.130   0.9755   41.964   1.1452   40.094   1.2165 1.870235 1.670722 
1 1 1   14   27   14 o   58.832   0.6816   34.689   0.8020   34.530   1.1295   34.852   1.1389   58.696   0.9621   58.969   0.9657 -0.2725563 1.363151 
1 1 1   14   27   15 o   36.942   0.9059   13.812   0.6629   14.690   0.8964   12.753   0.9847   38.260   1.1714   35.624   1.3820 2.635540 1.811714 
1 1 1   14   27   16 f   44.799   0.7350   20.125   0.6582   21.048   0.9381   19.230   0.9237   45.812   1.0238   43.786   1.0548 2.026657 1.469931 
1 1 1   14   27   17 o   35.799   0.8504   12.860   0.6086   12.401   0.8493   13.345   0.8727   35.142   1.2083   36.456   1.1969 -1.314377 1.700765 
1 1 1   14   27   18 o   55.603   0.6411   30.962   0.7126   30.027   0.9887   31.973   1.0281   54.730   0.9032   56.475   0.9102 -1.744820 1.282288 
1 1 1   14   27   19 o   15.976   1.5851   2.5910   0.5041   2.2705   0.7011   2.9341   0.7254   14.942   2.3461   17.010   2.1323 -2.068616 3.170270 
1 1 1   14   27   20 o   24.948   1.0361   6.2924   0.5132   7.2116   0.7289   5.3892   0.7226   26.774   1.3612   23.123   1.5624 3.650877 2.072227 
1 1 1   14   27   21 o   68.299   0.6055   46.718   0.8247   46.118   1.1215   47.425   1.2170   67.828   0.8268   68.770   0.8848 -0.9426498 1.210972 
1 1 1   14   27   22 o   20.088   1.1834   4.0824   0.4752   3.9315   0.6736   4.2319   0.6704   19.714   1.7084   20.462   1.6381 -0.7486973 2.366835 
1 1 1   14   27   23 o   26.824   0.8920   7.2364   0.4782   6.8903   0.6630   7.6115   0.6903   26.156   1.2675   27.492   1.2555 -1.336611 1.784057 
1 1 1   14   27   24 o   9.0172   2.0278   0.8126   0.4243   0.5134   0.5954   1.1213   0.6048   7.8035   2.8844   10.231   2.8510 -2.427494 4.055607 
1 1 1   14   27   25 f   21.163   1.0163   4.5338   0.4291   4.6420   0.5912   4.4134   0.6239   21.440   1.3787   20.887   1.4934 0.5523796 2.032517 
1 1 1   14   27   26 o   17.784   1.1090   3.2062   0.3930   2.8470   0.5474   3.5881   0.5644   16.746   1.6344   18.822   1.4994 -2.075974 2.217991 
1 1 1   14   27   27 o   21.170   0.9207   4.5303   0.3898   4.5348   0.5485   4.5258   0.5542   21.182   1.2946   21.159   1.3096 0.2359581E-01 1.841499 
1 1 1   14   27   28 o   39.762   0.5628   15.879   0.4475   16.221   0.6365   15.545   0.6293   40.186   0.7919   39.338   0.7999 0.8479538 1.125572 
1 1 1   14   27   29 o   20.073   0.8585   4.0886   0.3434   3.8733   0.4987   4.2828   0.4735   19.557   1.2751   20.589   1.1499 -1.032045 1.717017 
1 1 1   14   27   30 o   16.121   0.9774   2.6384   0.3148   2.7013   0.4575   2.5818   0.4339   16.300   1.4033   15.943   1.3609 0.3568144 1.954776 
1 1 1   14   27   31 o   18.243   0.8372   3.3807   0.3046   3.1565   0.4365   3.5934   0.4252   17.641   1.2373   18.845   1.1283 -1.203814 1.674465 
1 1 1   14   27   32 o   7.7029   1.6713   0.6303   0.2917   0.4166   0.4235   0.8230   0.4023   6.7294   2.4387   8.6764   2.2859 -1.946985 3.342537 
1 1 1   14   27   33 o   10.490   1.3947   1.1743   0.2842   1.4822   0.4116   0.8937   0.3928   11.960   1.7208   9.0201   2.1953 2.939919 2.789307 
1 1 1   14   27   34 o   19.804   0.7211   3.9790   0.2848   3.9571   0.4180   3.9980   0.3892   19.742   1.0586   19.866   0.9795 -0.1233768 1.442205 
1 1 1   14   27   35 o   20.450   0.7250   4.2821   0.2937   3.9237   0.4347   4.5829   0.3983   19.630   1.1072   21.270   0.9362 -1.639307 1.449987 
1 1 1   14   27   36 o   5.4593   1.5787   0.0902   0.2679   0.3753   0.4551  -0.0610   0.3314   6.5383   2.4962   4.3803   1.9335 2.158071 3.157416 
1 1 1   14   27   37 o   21.703   0.5789   4.7620   0.2501   4.8471   0.3736   4.6929   0.3367   21.866   0.8544   21.540   0.7815 0.3267746 1.157887 
1 1 1   14   27   38 o   16.956   0.6422   2.9099   0.2149   3.0154   0.3345   2.8359   0.2804   17.195   0.9728   16.717   0.8386 0.4777565 1.284368 
1 1 1   14   27   39 o   6.4122   1.3858   0.4521   0.1942   0.3841   0.2622   0.5348   0.2891   5.9466   1.9304   6.8777   1.9889 -0.9310617 2.771642 
1 1 1   14   27   40 o   19.170   0.4813   3.6977   0.1835   3.9810   0.2781   3.4794   0.2441   19.807   0.7020   18.533   0.6586 1.273693 0.9625721 
1 1 1   14   27   41 o   3.7922   1.1762  -0.0181   0.1723   0.0369   0.2323  -0.0853   0.2567   3.9257   1.6749   3.6587   1.6519 0.2670128 2.352500 
1 1 1   14   27   42 o   4.0887   1.1870   0.0957   0.1539   0.1260   0.2381   0.0740   0.2017   4.3236   1.7560   3.8539   1.5976 0.4696243 2.373989 
1 1 1   14   27   43 o   15.052   0.4403   2.3137   0.1307   2.3574   0.1723   2.2543   0.2007   15.243   0.5650   14.861   0.6754 0.3826666 0.8805717 
1 1 1   14   27   44 o   3.1291   0.9650  -0.0252   0.1194   0.0739   0.1620  -0.1431   0.1767   3.5224   1.4425   2.7357   1.2821 0.7866340 1.929933 
1 1 1   14   27   45 o   7.3443   0.8449   0.5934   0.1193   0.6078   0.1575   0.5740   0.1827   7.5588   1.0416   7.1298   1.3307 0.4290681 1.689866 
1 1 1   14   27   46 o   2.9647   0.9198  -0.0277   0.1096   0.0662   0.1518  -0.1301   0.1585   3.3593   1.3889   2.5701   1.2062 0.7892003 1.839542 
1 1 1   14   27   47 o   7.1206   0.6825   0.5414   0.0961   0.5321   0.1266   0.5541   0.1477   7.0821   0.8935   7.1592   1.0319 -0.7705450E-01 1.364953 
1 1 1   14   27   48 o   5.8906   0.8551   0.4022   0.0973   0.3522   0.1338   0.4584   0.1419   5.4655   1.2502   6.3156   1.1669 -0.8501430 1.710214 
1 1 1   14   27   49 o   5.2261   0.8698   0.3288   0.0895   0.3101   0.1243   0.3489   0.1289   5.0619   1.2370   5.3903   1.2231 -0.3283329 1.739621 
1 1 1   14   27   50 o   5.0879   0.7635   0.3040   0.0752   0.2974   0.1034   0.3113   0.1097   5.0430   1.0586   5.1328   1.1003 -0.8985186E-01 1.526911 
1 1 1   14   27   51 o   5.9176   0.5632   0.3775   0.0663   0.3740   0.0893   0.3818   0.0990   5.9083   0.7559   5.9268   0.8351 -0.1851940E-01 1.126381 
1 1 1   14   27   52 o   4.6182   0.6885   0.2489   0.0624   0.2966   0.0843   0.1912   0.0928   5.2384   0.8049   3.9980   1.1173 1.240379 1.377032 
1 1 1   14   27   53 o   5.3946   0.6051   0.3311   0.0609   0.3750   0.0798   0.2698   0.0942   5.9593   0.6696   4.8300   1.0080 1.129299 1.210160 
1 1 1   14   27   54 o   6.2728   0.4810   0.4171   0.0601   0.3785   0.0852   0.4554   0.0849   5.9658   0.7140   6.5798   0.6448 -0.6139650 0.9620326 
1 1 1   14   27   55 o   5.3007   0.4941   0.2975   0.0516   0.2948   0.0673   0.3013   0.0803   5.2982   0.6351   5.3031   0.7571 -0.4899502E-02 0.9882271 
1 1 1   14   27   56 o   3.1816   0.7027   0.1108   0.0524   0.1649   0.0757   0.0609   0.0727   3.7667   0.9917   2.5965   0.9958 1.170218 1.405410 
1 1 1   14   27   57 o   4.7836   0.4720   0.2416   0.0451   0.2339   0.0638   0.2493   0.0638   4.7030   0.6787   4.8642   0.6561 -0.1612463 0.9439417 
1 1 1   14   27   58 o   4.7847   0.3690   0.2413   0.0343   0.2610   0.0448   0.2134   0.0533   5.0470   0.4435   4.5224   0.5898 0.5245976 0.7379986 
1 1 1   14   27   59 f   2.6812   0.6107   0.0783   0.0371   0.0796   0.0541   0.0772   0.0510   2.7024   0.8765   2.6600   0.8505 0.4243898E-01 1.221321 
1 1 1   14   28    0 o   46.474   0.7711   21.664   1.0123   21.664   1.0123   21.664   1.0123   46.474   1.0905   46.474   1.0905 0.000000 0.000000 
1 1 1   14   28    1 o   53.743   0.8000   29.003   0.8574   29.436   1.1735   28.507   1.2557   54.181   1.0830   53.305   1.1778 0.8756485 1.600025 
1 1 1   14   28    2 f   31.486   1.0349   9.9745   0.6508   10.222   0.9041   9.7081   0.9375   31.897   1.4172   31.074   1.5084 0.8222046 2.069738 
1 1 1   14   28    3 o   22.508   1.3645   5.1196   0.6132   5.3444   0.8559   4.8825   0.8788   23.023   1.8588   21.992   1.9981 1.031387 2.728990 
1 1 1   14   28    4 o   9.1389   2.3381   0.5922   0.5974   1.2194   0.8321  -0.0750   0.8582   10.917   3.4270   7.3605   3.1815 3.556712 4.676169 
1 1 1   14   28    5 o   36.187   0.9046   13.162   0.6537   13.456   0.9064   12.843   0.9437   36.613   1.2379   35.761   1.3195 0.8525429 1.809248 
1 1 1   14   28    6 f   54.980   0.7099   30.258   0.7800   29.007   1.0783   31.631   1.1296   53.790   1.0024   56.170   1.0056 -2.379841 1.419818 
1 1 1   14   28    7 o   35.651   0.9471   12.792   0.6739   11.975   0.9593   13.588   0.9470   34.519   1.3896   36.783   1.2873 -2.263836 1.894207 
1 1 1   14   28    8 o   18.629   1.6171   3.5183   0.6025   3.5574   0.8576   3.4802   0.8466   18.731   2.2893   18.527   2.2846 0.2038059 3.234272 
1 1 1   14   28    9 o   9.4948   2.3838   0.7648   0.5925   0.3125   0.8513   1.1896   0.8251   8.2035   3.3249   10.786   3.4168 -2.582546 4.767503 
1 1 1   14   28   10 o   27.225   1.2857   7.5105   0.6972   6.8602   0.9989   8.1281   0.9735   26.057   1.9167   28.392   1.7143 -2.335022 2.571473 
1 1 1   14   28   11 o   52.802   0.7854   27.941   0.8278   27.379   1.1315   28.588   1.2143   52.236   1.0830   53.368   1.1377 -1.131519 1.570755 
1 1 1   14   28   12 o   18.963   1.6800   3.6051   0.6308   2.9759   0.8432   4.4051   0.9507   17.097   2.4658   20.828   2.2823 -3.730942 3.359924 
1 1 1   14   28   13 o   36.603   0.9238   13.456   0.6733   13.344   0.9088   13.592   1.0024   36.443   1.2468   36.763   1.3634 -0.3195953 1.847558 
1 1 1   14   28   14 o   12.932   2.3422   1.7624   0.6058   1.5263   0.8000   2.0798   0.9276   11.958   3.2573   13.906   3.3664 -1.948734 4.684341 
1 1 1   14   28   15 o   43.528   0.7196   18.993   0.6262   18.442   0.8690   19.589   0.9031   42.872   1.0135   44.184   1.0220 -1.312187 1.439294 
1 1 1   14   28   16 o   22.438   1.1226   5.0799   0.5035   5.1056   0.7013   5.0526   0.7233   22.500   1.5584   22.376   1.6162 0.1241436 2.245167 
1 1 1   14   28   17 f   6.8317   2.0257   0.0339   0.4794  -0.2820   0.6727   0.3600   0.6835   6.0102   2.6956   7.6532   3.0246 -1.643042 4.051431 
1 1 1   14   28   18 o   20.974   1.1611   4.4474   0.4869   4.3525   0.6817   4.5463   0.6959   20.745   1.6430   21.202   1.6410 -0.4571781 2.322112 
1 1 1   14   28   19 o   7.8694   2.0824   0.5022   0.4414   0.5003   0.6153   0.5042   0.6337   7.8323   2.9247   7.9064   2.9650 -0.7402468E-01 4.164742 
1 1 1   14   28   20 f   5.7380   1.8084  -0.2286   0.4237  -0.3702   0.5905  -0.0782   0.6085   5.3723   2.4516   6.1037   2.6590 -0.7313681 3.616744 
1 1 1   14   28   21 o   28.212   0.8612   8.0249   0.4856   7.7498   0.6902   8.2946   0.6833   27.728   1.2446   28.695   1.1906 -0.9677601 1.722368 
1 1 1   14   28   22 o   13.426   1.5344   1.8789   0.4021   1.9974   0.5632   1.7555   0.5744   13.977   2.0147   12.876   2.3148 1.100219 3.068747 
1 1 1   14   28   23 o   21.208   0.9469   4.5500   0.4010   4.8566   0.5690   4.2474   0.5653   21.925   1.2976   20.491   1.3794 1.434633 1.893831 
1 1 1   14   28   24 o   7.4511   1.8944   0.5013   0.3633   0.6104   0.5053   0.3847   0.5228   7.8679   2.6799   7.0344   2.6784 0.8335304 3.788861 
1 1 1   14   28   25 o   29.676   0.6664   8.8632   0.3955   8.7156   0.5557   9.0147   0.5629   29.426   0.9443   29.927   0.9404 -0.5015106 1.332703 
1 1 1   14   28   26 o   18.562   0.9481   3.4938   0.3519   3.3832   0.4935   3.6081   0.5019   18.261   1.3512   18.862   1.3304 -0.6012688 1.896283 
1 1 1   14   28   27 o   36.831   0.5416   13.635   0.3989   13.827   0.5641   13.442   0.5643   37.093   0.7603   36.570   0.7715 0.5231476 1.083230 
1 1 1   14   28   28 o   19.567   0.8483   3.8867   0.3310   3.7856   0.4832   3.9761   0.4543   19.315   1.2508   19.818   1.1461 -0.5031204 1.696535 
1 1 1   14   28   29 o   35.407   0.5414   12.610   0.3827   12.670   0.5583   12.558   0.5257   35.479   0.7868   35.334   0.7439 0.1450500 1.082748 
1 1 1   14   28   30 o   14.631   1.0237   2.2032   0.2981   2.0781   0.4355   2.3135   0.4089   14.217   1.5315   15.044   1.3589 -0.8274860 2.047426 
1 1 1   14   28   31 o   25.676   0.5954   6.6618   0.3049   6.5528   0.4461   6.7573   0.4176   25.468   0.8758   25.883   0.8068 -0.4142551 1.190778 
1 1 1   14   28   32 o   11.085   1.2898   1.3132   0.2769   1.2122   0.4082   1.3993   0.3768   10.559   2.0054   11.611   1.6226 -1.051484 2.579613 
1 1 1   14   28   33 o   6.6613   1.6150   0.4492   0.2609   0.5525   0.3800   0.3570   0.3588   7.1617   2.3238   6.1609   2.2433 1.000811 3.229919 
1 1 1   14   28   34 o   12.640   0.9577   1.6284   0.2405   1.8895   0.3645   1.4273   0.3200   13.527   1.3474   11.753   1.3612 1.774078 1.915347 
1 1 1   14   28   35 o   16.562   0.6874   2.8015   0.2245   2.7501   0.3458   2.8389   0.2951   16.404   1.0541   16.721   0.8825 -0.3163681 1.374753 
1 1 1   14   28   36 o   16.061   0.6286   2.6279   0.2015   2.5812   0.2931   2.6698   0.2774   15.916   0.9209   16.207   0.8559 -0.2914581 1.257215 
1 1 1   14   28   37 o   4.2254   1.2768   0.0372   0.1902   0.0241   0.2891   0.0473   0.2525   4.3013   1.8527   4.1494   1.7573 0.1519756 2.553514 
1 1 1   14   28   38 o   6.5923   1.2754   0.4966   0.1753   0.5873   0.2447   0.4011   0.2512   7.2082   1.7189   5.9764   1.8846 1.231791 2.550732 
1 1 1   14   28   39 f   11.351   0.7030   1.3274   0.1590   1.4992   0.2324   1.1762   0.2180   12.050   0.9642   10.652   1.0233 1.397943 1.405956 
1 1 1   14   28   40 o   4.6334   1.2598   0.1855   0.1675   0.1044   0.2363   0.2674   0.2374   4.2081   1.7358   5.0587   1.8264 -0.8505311 2.519659 
1 1 1   14   28   41 o   6.1946   1.1004   0.4407   0.1363   0.4810   0.1975   0.4041   0.1884   6.4704   1.5455   5.9187   1.5668 0.5516562 2.200785 
1 1 1   14   28   42 o   3.3713   1.0364   0.0108   0.1299  -0.0101   0.1952   0.0274   0.1739   3.3737   1.4873   3.3690   1.4437 0.4663229E-02 2.072714 
1 1 1   14   28   43 o   12.697   0.4904   1.6675   0.1236   1.5636   0.1829   1.7547   0.1676   12.305   0.7432   13.089   0.6401 -0.7838717 0.9808330 
1 1 1   14   28   44 o   7.5409   0.6811   0.5992   0.1024   0.5427   0.1387   0.6669   0.1517   7.1500   0.9699   7.9318   0.9565 -0.7817750 1.362250 
1 1 1   14   28   45 o   7.3192   0.6794   0.5793   0.0973   0.6101   0.1276   0.5365   0.1503   7.6112   0.8384   7.0272   1.0693 0.5840354 1.358843 
1 1 1   14   28   46 o   3.4137   0.9331   0.1111   0.0903   0.1212   0.1204   0.0982   0.1364   3.4550   1.2932   3.3725   1.3453 0.8251524E-01 1.866106 
1 1 1   14   28   47 o   2.8073   0.8404   0.0290   0.0850   0.0859   0.1138  -0.0428   0.1279   3.1071   1.2320   2.5075   1.1434 0.5995884 1.680842 
1 1 1   14   28   48 o   4.5098   0.8781   0.2520   0.0820   0.2706   0.1133   0.2316   0.1187   4.7106   1.1994   4.3090   1.2827 0.4016209 1.756115 
1 1 1   14   28   49 o   4.3355   0.8491   0.2298   0.0761   0.2309   0.1064   0.2286   0.1090   4.3531   1.1890   4.3178   1.2126 0.3534412E-01 1.698294 
1 1 1   14   28   50 o   5.0749   0.7014   0.2952   0.0680   0.2907   0.0897   0.3013   0.1042   5.0742   0.9179   5.0756   1.0609 -0.1376152E-02 1.402888 
1 1 1   14   28   51 o   2.2038   0.7143  -0.0432   0.0715  -0.0645   0.1020  -0.0227   0.1001   2.1174   0.9869   2.2901   1.0330 -0.1727061 1.428634 
1 1 1   14   28   52 o   7.7912   0.3814   0.6266   0.0592   0.5996   0.0800   0.6593   0.0881   7.6133   0.5257   7.9692   0.5527 -0.3558931 0.7627819 
1 1 1   14   28   53 o   2.1346   0.6626  -0.0060   0.0546  -0.0279   0.0746   0.0192   0.0802   1.9478   0.8842   2.3214   0.9870 -0.3736378 1.325115 
1 1 1   14   28   54 o   2.5622   0.6859   0.0569   0.0502   0.0889   0.0689   0.0208   0.0733   2.8683   0.9889   2.2562   0.9506 0.6121352 1.371734 
1 1 1   14   28   55 o   3.2392   0.6579   0.1209   0.0455   0.1401   0.0615   0.0977   0.0677   3.5125   0.8772   2.9659   0.9807 0.5466769 1.315811 
1 1 1   14   28   56 o   2.2457   0.6745   0.0148   0.0520   0.0009   0.0674   0.0352   0.0817   2.0340   0.8854   2.4574   1.0178 -0.4234369 1.349066 
1 1 1   14   28   57 f   5.1857   0.3881   0.2810   0.0399   0.2979   0.0540   0.2606   0.0591   5.3742   0.5022   4.9972   0.5918 0.3770394 0.7762116 
1 1 1   14   28   58 o   4.3830   0.4248   0.2020   0.0368   0.2338   0.0520   0.1700   0.0522   4.7473   0.5476   4.0187   0.6494 0.7285933 0.8495016 
1 1 1   14   29    0 o   53.369   0.6972   28.554   1.0516   28.554   1.0516   28.554   1.0516   53.369   0.9860   53.369   0.9860 0.000000 0.000000 
1 1 1   14   29    1 o   20.746   1.2817   4.3475   0.5313   4.0875   0.7453   4.6160   0.7575   20.111   1.8529   21.381   1.7714 -1.270231 2.563413 
1 1 1   14   29    2 o   18.882   1.3966   3.6243   0.5225   3.0389   0.7339   4.2263   0.7442   17.312   2.1196   20.453   1.8192 -3.140972 2.793298 
1 1 1   14   29    3 o   14.512   1.9059   2.1616   0.5396   1.8854   0.7202   2.5154   0.8149   13.330   2.7913   15.695   2.5959 -2.365713 3.811851 
1 1 1   14   29    4 o   25.493   1.0638   6.5501   0.5418   6.9167   0.7664   6.1838   0.7660   26.211   1.4619   24.774   1.5459 1.437359 2.127674 
1 1 1   14   29    5 o   42.526   0.7616   18.196   0.6447   18.663   0.8772   17.647   0.9508   43.130   1.0169   41.922   1.1339 1.207619 1.523117 
1 1 1   14   29    6 o   15.693   1.6325   2.5055   0.5122   2.4219   0.7217   2.5904   0.7271   15.425   2.3392   15.960   2.2779 -0.5348721 3.265095 
1 1 1   14   29    7 o   51.098   0.6494   26.163   0.6634   25.204   0.9240   27.183   0.9530   50.133   0.9215   52.064   0.9152 -1.931583 1.298755 
1 1 1   14   29    8 o   53.961   0.6373   29.197   0.6878   29.736   0.9776   28.668   0.9678   54.455   0.8976   53.467   0.9050 0.9879189 1.274695 
1 1 1   14   29    9 o   23.204   1.1069   5.4311   0.5136   5.2944   0.7228   5.5705   0.7299   22.907   1.5777   23.500   1.5529 -0.5930080 2.213715 
1 1 1   14   29   10 o   27.902   0.9383   7.8373   0.5235   7.6238   0.7379   8.0538   0.7429   27.518   1.3408   28.287   1.3131 -0.7693996 1.876640 
1 1 1   14   29   11 o   61.516   0.6340   37.966   0.7796   37.912   1.1214   38.016   1.0845   61.470   0.9121   61.561   0.8809 -0.9155273E-01 1.268028 
1 1 1   14   29   12 o   15.798   1.6144   2.5518   0.5071   2.9211   0.7289   2.2054   0.7059   16.924   2.1533   14.671   2.4059 2.253849 3.228742 
1 1 1   14   29   13 o   47.250   0.6674   22.419   0.6301   22.341   0.9113   22.490   0.8720   47.167   0.9661   47.333   0.9212 -0.1653938 1.334870 
1 1 1   14   29   14 o   21.860   1.1361   4.8306   0.4943   5.5123   0.7147   4.2057   0.6843   23.349   1.5304   20.372   1.6795 2.977003 2.272182 
1 1 1   14   29   15 o   6.9714   2.0923   0.0256   0.5066  -0.1576   0.6711   0.2683   0.7724   6.2406   2.7534   7.7022   3.1512 -1.461588 4.184638 
1 1 1   14   29   16 o   36.427   0.8013   13.338   0.5808   13.172   0.7806   13.544   0.8692   36.185   1.0787   36.670   1.1852 -0.4845848 1.602577 
1 1 1   14   29   17 o   9.9936   2.1485   1.0597   0.4869   1.4025   0.6595   0.6490   0.7219   11.370   2.8925   8.6169   3.1777 2.753474 4.296963 
1 1 1   14   29   18 f   32.451   0.8260   10.569   0.5333   10.189   0.7133   11.049   0.8030   31.804   1.1214   33.099   1.2130 -1.294239 1.651904 
1 1 1   14   29   19 o   37.247   0.7575   14.005   0.5575   14.177   0.7359   13.773   0.8539   37.538   0.9802   36.956   1.1553 0.5817604 1.515100 
1 1 1   14   29   20 o   18.642   1.0734   3.5153   0.3993   3.2241   0.5460   3.8502   0.5855   17.813   1.5326   19.472   1.5034 -1.658825 2.146878 
1 1 1   14   29   21 o   6.3173   1.8642   0.1242   0.3926   0.1693   0.5494   0.0771   0.5613   6.4228   2.6477   6.2119   2.6249 0.2108793 3.728348 
1 1 1   14   29   22 o   6.4774   1.8021   0.2766   0.3440   0.3358   0.4838   0.2159   0.4892   6.6752   2.5664   6.2796   2.5306 0.3956070 3.604202 
1 1 1   14   29   23 o   27.812   0.6827   7.7955   0.3797   7.6185   0.5348   7.9754   0.5392   27.492   0.9727   28.132   0.9583 -0.6398678 1.365494 
1 1 1   14   29   24 o   14.043   1.2335   2.0258   0.3458   2.1851   0.4944   1.8732   0.4839   14.594   1.6939   13.492   1.7934 1.102032 2.466918 
1 1 1   14   29   25 o   24.563   0.7250   6.0996   0.3555   6.0271   0.5168   6.1648   0.4898   24.416   1.0584   24.710   0.9912 -0.2938004 1.450010 
1 1 1   14   29   26 o   6.0751   1.6722   0.2310   0.3002   0.4414   0.4398   0.0476   0.4107   6.8783   2.4857   5.2719   2.2374 1.606474 3.344374 
1 1 1   14   29   27 o   11.774   1.3112   1.4570   0.2994   1.7176   0.4375   1.2277   0.4105   12.878   1.6987   10.669   1.9978 2.209476 2.622385 
1 1 1   14   29   28 o   4.7409   1.4938  -0.1664   0.2915   0.0579   0.4306  -0.3563   0.3962   5.3798   2.2872   4.1020   1.9219 1.277767 2.987531 
1 1 1   14   29   29 o   6.8764   1.6717   0.4685   0.2876   0.2712   0.4112   0.6572   0.4022   6.0131   2.3549   7.7397   2.3734 -1.726576 3.343422 
1 1 1   14   29   30 o   25.483   0.6060   6.5270   0.3078   7.1614   0.4577   6.0033   0.4159   26.605   0.8603   24.361   0.8537 2.243876 1.211942 
1 1 1   14   29   31 o   22.303   0.5486   5.0186   0.2444   5.1971   0.3565   4.8602   0.3358   22.674   0.7862   21.933   0.7654 0.7412224 1.097236 
1 1 1   14   29   32 o   21.471   0.5391   4.6639   0.2312   4.6239   0.3355   4.7000   0.3189   21.376   0.7847   21.566   0.7395 -0.1893120 1.078239 
1 1 1   14   29   33 o   9.0355   1.1298   0.8686   0.1994   0.9687   0.2919   0.7811   0.2730   9.6080   1.5192   8.4630   1.6726 1.145020 2.259550 
1 1 1   14   29   34 o   15.850   0.6148   2.5648   0.1944   2.4755   0.2824   2.6451   0.2679   15.575   0.9067   16.125   0.8307 -0.5506840 1.229693 
1 1 1   14   29   35 o   4.0743   1.2272   0.0317   0.1781  -0.0475   0.2609   0.1008   0.2438   3.8400   1.7026   4.3087   1.7679 -0.4686880 2.454413 
1 1 1   14   29   36 o   14.150   0.6514   2.0836   0.1808   1.9045   0.2769   2.2167   0.2387   13.570   1.0204   14.731   0.8101 -1.160604 1.302850 
1 1 1   14   29   37 o   13.857   0.5809   1.9658   0.1609   2.0472   0.2320   1.8905   0.2233   14.133   0.8209   13.581   0.8222 0.5522156 1.161799 
1 1 1   14   29   38 o   4.3253   1.1653   0.1365   0.1476   0.2895   0.2171   0.0049   0.2013   5.1288   1.7564   3.5218   1.5318 1.607069 2.330543 
1 1 1   14   29   39 o   5.5102   1.1901   0.3356   0.1476   0.2141   0.1966   0.4926   0.2236   4.5607   1.6606   6.4598   1.7053 -1.899074 2.380261 
1 1 1   14   29   40 o   11.741   0.5609   1.4330   0.1309   1.3052   0.1892   1.5504   0.1814   11.211   0.8439   12.271   0.7392 -1.060653 1.121820 
1 1 1   14   29   41 o   4.3939   1.1026   0.2101   0.1214   0.2009   0.1816   0.2175   0.1631   4.3604   1.5954   4.4273   1.5222 -0.6698179E-01 2.205105 
1 1 1   14   29   42 o   4.0867   1.0648   0.1739   0.1157   0.1394   0.1716   0.2026   0.1566   3.9004   1.5224   4.2731   1.4892 -0.3726516 2.129647 
1 1 1   14   29   43 f   3.9576   1.0134   0.1643   0.1071   0.0895   0.1566   0.2301   0.1469   3.4845   1.4212   4.4307   1.4449 -0.9462097 2.026715 
1 1 1   14   29   44 o   6.2393   0.7862   0.4430   0.0943   0.4706   0.1257   0.4072   0.1428   6.5900   0.9534   5.8887   1.2504 0.7013268 1.572407 
1 1 1   14   29   45 o   3.4188   0.9237   0.1207   0.0878   0.1118   0.1185   0.1315   0.1309   3.3207   1.2720   3.5169   1.3398 -0.1962202 1.847409 
1 1 1   14   29   46 o   4.7236   0.8594   0.2708   0.0817   0.2379   0.1104   0.3106   0.1214   4.4047   1.2144   5.0425   1.2164 -0.6378179 1.718882 
1 1 1   14   29   47 o   10.123   0.3627   1.0594   0.0733   1.0898   0.1022   1.0272   0.1053   10.282   0.4970   9.9632   0.5282 0.3189802 0.7253082 
1 1 1   14   29   48 o   8.6638   0.3785   0.7816   0.0651   0.8202   0.0882   0.7355   0.0964   8.9218   0.4944   8.4057   0.5732 0.5160465 0.7569752 
1 1 1   14   29   49 o   4.0474   0.7738   0.1946   0.0640   0.1890   0.0873   0.2010   0.0941   3.9964   1.0706   4.0984   1.1175 -0.1019223 1.547577 
1 1 1   14   29   50 o   2.4096   0.7229   0.0233   0.0605   0.0242   0.0833   0.0224   0.0881   2.3916   1.0110   2.4277   1.0336 -0.3608823E-01 1.445825 
1 1 1   14   29   51 o   5.3807   0.5356   0.3116   0.0572   0.3266   0.0779   0.2941   0.0844   5.5466   0.7021   5.2148   0.8089 0.3318548 1.071119 
1 1 1   14   29   52 o   6.6029   0.3976   0.4603   0.0515   0.5393   0.0713   0.3738   0.0746   7.2351   0.4924   5.9707   0.6243 1.264361 0.7951726 
1 1 1   14   29   53 o   2.2635   0.6873   0.0112   0.0559   0.0266   0.0819  -0.0022   0.0766   2.3934   1.0064   2.1336   0.9364 0.2597840 1.374691 
1 1 1   14   29   54 o   1.8388   0.5917  -0.0421   0.0496   0.0049   0.0694  -0.0912   0.0709   2.0899   0.9041   1.5878   0.7636 0.5020809 1.183403 
1 1 1   14   29   55 o   3.1067   0.6812   0.1093   0.0465   0.1120   0.0692   0.1071   0.0628   3.1380   0.9892   3.0754   0.9369 0.6257248E-01 1.362468 
1 1 1   14   29   56 o   3.5549   0.5802   0.1431   0.0409   0.1778   0.0575   0.1074   0.0582   4.0283   0.7409   3.0816   0.8931 0.9467177 1.160406 
1 1 1   14   30    0 o   31.819   0.8102   10.195   0.7271   10.195   0.7271   10.195   0.7271   31.819   1.1459   31.819   1.1459 0.000000 0.000000 
1 1 1   14   30    1 o   27.881   0.8918   7.8255   0.4971   8.0620   0.7154   7.6047   0.6912   28.287   1.2645   27.474   1.2580 0.8129501 1.783654 
1 1 1   14   30    2 o   11.352   2.0236   1.3798   0.4650   1.7262   0.6726   1.0626   0.6437   12.686   2.7292   10.018   2.9886 2.667654 4.047214 
1 1 1   14   30    3 o   19.340   1.2004   3.8097   0.4613   4.2772   0.6500   3.3349   0.6549   20.559   1.5807   18.121   1.8071 2.438133 2.400859 
1 1 1   14   30    4 o   7.2163   2.0299   0.2475   0.4616   0.5774   0.6164  -0.1735   0.6964   8.0985   2.9412   6.3342   2.7985 1.764235 4.059848 
1 1 1   14   30    5 o   30.495   0.8114   9.3554   0.4948   9.1242   0.6917   9.5976   0.7081   30.109   1.1487   30.881   1.1464 -0.7716122 1.622868 
1 1 1   14   30    6 o   39.824   0.6935   15.920   0.5512   15.710   0.7535   16.163   0.8085   39.547   0.9526   40.102   1.0080 -0.5556641 1.386936 
1 1 1   14   30    7 o   18.188   1.2215   3.3579   0.4442   3.2387   0.6257   3.4790   0.6307   17.859   1.7517   18.517   1.7030 -0.6583652 2.443064 
1 1 1   14   30    8 o   37.405   0.6859   14.059   0.5131   14.061   0.7221   14.057   0.7293   37.408   0.9651   37.401   0.9750 0.7022858E-02 1.371889 
1 1 1   14   30    9 f   27.169   0.8351   7.4334   0.4537   7.6715   0.6478   7.2041   0.6355   27.597   1.1737   26.741   1.1883 0.8563461 1.670238 
1 1 1   14   30   10 o   55.463   0.5634   30.847   0.6246   31.526   0.9006   30.217   0.8671   56.049   0.8034   54.877   0.7900 1.172817 1.126764 
1 1 1   14   30   11 o   12.626   1.6595   1.6849   0.4074   1.9422   0.5718   1.4198   0.5805   13.768   2.0765   11.484   2.5893 2.284284 3.319065 
1 1 1   14   30   12 o   32.353   0.6985   10.531   0.4518   10.863   0.6388   10.198   0.6391   32.867   0.9718   31.839   1.0036 1.027800 1.396986 
1 1 1   14   30   13 o   29.252   0.7443   8.6077   0.4348   9.2607   0.6250   7.9950   0.6054   30.330   1.0303   28.173   1.0744 2.156923 1.488594 
1 1 1   14   30   14 o   12.434   1.5563   1.6225   0.3778   1.4863   0.5342   1.7587   0.5343   11.788   2.3491   13.081   2.0422 -1.292779 3.112685 
1 1 1   14   30   15 f   9.5661   1.8552   0.9815   0.3724   0.7288   0.5184   1.2509   0.5353   8.3916   2.7133   10.741   2.5307 -2.349019 3.710373 
1 1 1   14   30   16 o   7.8911   1.9517   0.6000   0.3816   0.5118   0.5478   0.6832   0.5320   7.5721   2.7705   8.2100   2.7498 -0.6379032 3.903481 
1 1 1   14   30   17 o   8.5842   1.9321   0.7739   0.3783   0.6178   0.5483   0.9156   0.5226   7.9662   2.7855   9.2022   2.6783 -1.235905 3.864280 
1 1 1   14   30   18 o   19.907   0.9525   4.0085   0.3769   4.6540   0.5496   3.4353   0.5179   21.428   1.2825   18.385   1.4086 3.043554 1.904962 
1 1 1   14   30   19 o   31.367   0.6595   9.8973   0.4133   10.468   0.5974   9.3729   0.5725   32.235   0.9266   30.499   0.9386 1.736013 1.318913 
1 1 1   14   30   20 o   6.2748   1.8746   0.0312   0.4086  -0.2007   0.5432   0.3334   0.6200   5.3867   2.4189   7.1630   2.8644 -1.776319 3.749145 
1 1 1   14   30   21 o   16.208   1.3742   2.6552   0.4388   2.3259   0.5644   3.1586   0.6978   14.988   1.8829   17.428   2.0020 -2.439519 2.748320 
1 1 1   14   30   22 o   9.3344   1.9245   0.9509   0.3814   0.7983   0.5117   1.1415   0.5720   8.5727   2.6868   10.096   2.7561 -1.523342 3.849052 
1 1 1   14   30   23 o   13.575   1.6576   1.9945   0.4365   2.3074   0.6249   1.6962   0.6100   14.796   2.1116   12.354   2.5556 2.442554 3.315142 
1 1 1   14   30   24 o   26.620   0.8363   7.1645   0.4240   7.0472   0.5234   7.3887   0.7234   26.376   0.9921   26.864   1.3465 -0.4874077 1.672540 
1 1 1   14   30   25 f   5.2516   1.5899   0.0243   0.3000  -0.0808   0.4263   0.1273   0.4221   4.9495   2.1878   5.5538   2.3074 -0.6042943 3.179717 
1 1 1   14   30   26 o   7.3513   1.6905   0.5749   0.2883   0.6987   0.4109   0.4550   0.4046   7.9448   2.3915   6.7579   2.3898 1.186883 3.380950 
1 1 1   14   30   27 f   15.044   0.8394   2.3159   0.2525   2.2463   0.3566   2.3858   0.3576   14.813   1.2035   15.275   1.1705 -0.4623623 1.678895 
1 1 1   14   30   28 o   23.971   0.5365   5.8064   0.2571   5.7818   0.3684   5.8297   0.3590   23.918   0.7702   24.024   0.7472 -0.1064301 1.073080 
1 1 1   14   30   29 o   21.785   0.5438   4.7860   0.2365   5.1613   0.3450   4.4532   0.3249   22.590   0.7636   20.980   0.7744 1.610064 1.087555 
1 1 1   14   30   30 o   11.013   0.9372   1.2614   0.2051   1.0919   0.2878   1.4363   0.2923   10.235   1.4061   11.792   1.2396 -1.556923 1.874442 
1 1 1   14   30   31 o   7.1118   1.3438   0.5712   0.1983   0.7042   0.2790   0.4356   0.2818   7.9420   1.7982   6.2815   1.9974 1.660542 2.687606 
1 1 1   14   30   32 o   16.232   0.5873   2.6837   0.1899   2.7221   0.2821   2.6518   0.2569   16.325   0.8640   16.138   0.7958 0.1865044 1.174677 
1 1 1   14   30   33 o   11.498   0.7718   1.3698   0.1767   1.4007   0.2639   1.3448   0.2378   11.597   1.1378   11.399   1.0431 0.1974411 1.543543 
1 1 1   14   30   34 o   4.7858   1.2836   0.2111   0.1691   0.1740   0.2587   0.2387   0.2235   4.6858   1.8580   4.8859   1.7715 -0.2001600 2.567178 
1 1 1   14   30   35 o   3.7141   1.1553  -0.0244   0.1643   0.0576   0.2552  -0.0824   0.2147   4.1203   1.7566   3.3079   1.5011 0.8123612 2.310602 
1 1 1   14   30   36 o   4.8879   1.2029   0.2479   0.1481   0.3574   0.2153   0.1497   0.2040   5.5518   1.7435   4.2240   1.6576 1.327851 2.405736 
1 1 1   14   30   37 o   4.1202   1.1515   0.1375   0.1414   0.1815   0.2020   0.0951   0.1980   4.3643   1.6639   3.8762   1.5923 0.4880407 2.302996 
1 1 1   14   30   38 f   5.4057   1.1530   0.3480   0.1376   0.4104   0.1875   0.2752   0.2025   5.8999   1.5634   4.9115   1.6950 0.9883847 2.305918 
1 1 1   14   30   39 o   3.8783   1.0496   0.1162   0.1194   0.2361   0.1765   0.0150   0.1621   4.5735   1.5824   3.1830   1.3794 1.390483 2.099281 
1 1 1   14   30   40 o   2.9170   0.9215  -0.0525   0.1145  -0.1602   0.1650   0.0476   0.1590   2.5358   1.2037   3.2982   1.3956 -0.7623470 1.842954 
1 1 1   14   30   41 o   3.6134   0.9997   0.1070   0.1116   0.0005   0.1675   0.1922   0.1497   3.1053   1.3721   4.1214   1.4542 -1.016072 1.999356 
1 1 1   14   30   42 f   2.7096   0.8579  -0.0406   0.0996  -0.1322   0.1426   0.0465   0.1390   2.3520   1.1176   3.0672   1.3018 -0.7152376 1.715714 
1 1 1   14   30   43 o   3.3727   0.9431   0.1102   0.0948   0.0817   0.1426   0.1327   0.1269   3.2416   1.3436   3.5038   1.3237 -0.2621129 1.886156 
1 1 1   14   30   44 o   2.8554   0.8696   0.0326   0.0912   0.0685   0.1267  -0.0060   0.1314   3.0367   1.2632   2.6741   1.1956 0.3626132 1.739275 
1 1 1   14   30   45 f   4.4926   0.8314   0.2500   0.0772   0.3000   0.1043   0.1893   0.1149   5.0616   1.0639   3.9236   1.2780 1.137998 1.662844 
1 1 1   14   30   46 o   3.8070   0.8706   0.1764   0.0758   0.1871   0.1012   0.1626   0.1143   3.9291   1.1873   3.6849   1.2735 0.2441730 1.741118 
1 1 1   14   30   47 o   4.5785   0.7449   0.2454   0.0668   0.2351   0.0918   0.2571   0.0973   4.4799   1.0432   4.6772   1.0635 -0.1972203 1.489735 
1 1 1   14   30   48 o   5.0681   0.6197   0.2882   0.0605   0.3218   0.0827   0.2496   0.0887   5.4815   0.7546   4.6548   0.9834 0.8267045 1.239495 
1 1 1   14   30   49 o   3.9325   0.7169   0.1818   0.0570   0.1988   0.0777   0.1620   0.0838   4.1596   0.9537   3.7054   1.0708 0.4542191 1.433886 
1 1 1   14   30   50 o   3.5571   0.6978   0.1487   0.0528   0.1828   0.0717   0.1084   0.0781   4.0031   0.9155   3.1111   1.0534 0.8920794 1.395685 
1 1 1   14   30   51 o   2.7656   0.7118   0.0752   0.0507   0.0588   0.0665   0.0982   0.0785   2.5285   0.9573   3.0028   1.0538 -0.4742382 1.423680 
1 1 1   14   30   52 o   2.4543   0.6810   0.0473   0.0491   0.0311   0.0676   0.0653   0.0714   2.2769   0.9318   2.6317   0.9935 -0.3547914 1.362098 
1 1 1   14   30   53 o   2.1286   0.6692  -0.0108   0.0569  -0.0047   0.0761  -0.0186   0.0858   2.1114   0.9300   2.1459   0.9625 -0.3449869E-01 1.338393 
1 1 1   14   30   54 o   2.7572   0.6934   0.0777   0.0481   0.0625   0.0651   0.0960   0.0715   2.5574   0.9520   2.9570   1.0084 -0.3996089 1.386789 
1 1 1   14   30   55 o   2.5987   0.7779   0.0317   0.0667   0.0235   0.0820   0.0478   0.1145   2.3728   1.0032   2.8246   1.1893 -0.4517825 1.555869 
1 1 1   14   31    0 o   27.314   0.7980   7.5300   0.6142   7.5300   0.6142   7.5300   0.6142   27.314   1.1285   27.314   1.1285 0.000000 0.000000 
1 1 1   14   31    1 o   31.093   0.7552   9.7702   0.4662   9.4827   0.6970   10.003   0.6272   30.662   1.1366   31.524   0.9948 -0.8615246 1.510487 
1 1 1   14   31    2 o   50.988   0.5570   26.095   0.5679   26.628   0.8136   25.589   0.7930   51.495   0.7900   50.481   0.7855 1.013065 1.114009 
1 1 1   14   31    3 o   21.459   0.9717   4.6833   0.4146   4.4503   0.6111   4.8819   0.5642   20.945   1.4589   21.973   1.2839 -1.027485 1.943372 
1 1 1   14   31    4 o   29.691   0.7318   8.8696   0.4342   8.3938   0.6032   9.3812   0.6255   28.864   1.0450   30.519   1.0248 -1.654842 1.463625 
1 1 1   14   31    5 o   17.789   1.1657   3.1956   0.4115   2.6888   0.5563   3.8084   0.6117   16.232   1.7135   19.347   1.5808 -3.114971 2.331367 
1 1 1   14   31    6 o   22.757   0.8970   5.2388   0.4082   5.3223   0.5769   5.1551   0.5777   22.941   1.2574   22.573   1.2797 0.3678341 1.794060 
1 1 1   14   31    7 f   28.613   0.7327   8.2497   0.4191   8.1956   0.5846   8.3070   0.6013   28.519   1.0249   28.707   1.0473 -0.1883144 1.465325 
1 1 1   14   31    8 o   9.9065   1.8304   1.0690   0.3675   1.1496   0.5159   0.9860   0.5236   10.282   2.5239   9.5307   2.6515 0.7516117 3.660707 
1 1 1   14   31    9 o   17.616   1.0549   3.1596   0.3713   3.2680   0.5198   3.0467   0.5305   17.934   1.4491   17.299   1.5334 0.6342716 2.109784 
1 1 1   14   31   10 o   29.939   0.6937   9.0323   0.4153   8.9625   0.5898   9.1009   0.5850   29.822   0.9889   30.056   0.9732 -0.2330799 1.387443 
1 1 1   14   31   11 o   18.916   0.9800   3.6343   0.3708   3.6526   0.5235   3.6160   0.5252   18.965   1.3801   18.867   1.3918 0.9775925E-01 1.960073 
1 1 1   14   31   12 o   10.697   1.6628   1.2416   0.3472   1.0314   0.4869   1.4591   0.4952   9.7218   2.4924   11.672   2.2017 -1.950529 3.325585 
1 1 1   14   31   13 o   9.6135   1.7187   1.0068   0.3380   0.7078   0.4745   1.3149   0.4816   8.1855   2.5907   11.041   2.2590 -2.855935 3.437301 
1 1 1   14   31   14 o   26.849   0.6856   7.2694   0.3681   7.1979   0.5172   7.3427   0.5240   26.715   0.9681   26.982   0.9710 -0.2666798 1.371172 
1 1 1   14   31   15 o   19.734   0.8510   3.9489   0.3355   4.2025   0.4776   3.7019   0.4713   20.366   1.1725   19.102   1.2337 1.264765 1.702025 
1 1 1   14   31   16 o   19.057   0.8978   3.7065   0.3407   3.4404   0.4925   3.9507   0.4718   18.381   1.3398   19.733   1.1954 -1.352455 1.795565 
1 1 1   14   31   17 o   5.6682   1.6380   0.0820   0.3132  -0.2298   0.4512   0.3718   0.4351   4.7632   2.1654   6.5733   2.4584 -1.810159 3.276092 
1 1 1   14   31   18 o   16.443   0.9662   2.7661   0.3173   2.7101   0.4586   2.8175   0.4394   16.272   1.4092   16.614   1.3223 -0.3419876 1.932426 
1 1 1   14   31   19 o   7.6163   1.7596   0.5725   0.3220   0.8975   0.4781   0.3027   0.4355   8.9695   2.5462   6.2631   2.4294 2.706355 3.519241 
1 1 1   14   31   20 o   13.888   1.1785   1.9999   0.3259   2.0149   0.4845   1.9875   0.4405   13.913   1.7412   13.864   1.5888 0.4909420E-01 2.357068 
1 1 1   14   31   21 o   37.824   0.6029   14.463   0.4557   14.705   0.6346   14.205   0.6547   38.160   0.8315   37.487   0.8733 0.6727562 1.205800 
1 1 1   14   31   22 o   14.384   1.1448   2.1206   0.3252   2.6462   0.4892   1.7044   0.4353   15.988   1.5300   12.779   1.7033 3.209007 2.289527 
1 1 1   14   31   23 o   9.4645   1.4674   0.9935   0.2690   0.9563   0.4036   1.0233   0.3609   9.2486   2.2089   9.6804   1.9323 -0.4317970 2.934772 
1 1 1   14   31   24 o   7.2999   1.6052   0.5815   0.2582   0.6611   0.3867   0.5175   0.3469   7.6914   2.3209   6.9085   2.2182 0.7828403 3.210483 
1 1 1   14   31   25 o   7.9333   1.6307   0.7211   0.2755   0.7982   0.3598   0.6119   0.4282   8.4199   2.1334   7.4466   2.4669 0.9732637 3.261377 
1 1 1   14   31   26 o   23.789   0.6426   5.7608   0.3040   5.8187   0.4100   5.6901   0.4531   23.944   0.8562   23.634   0.9586 0.3101292 1.285287 
1 1 1   14   31   27 o   9.3367   1.4218   0.9889   0.2563   1.0498   0.3419   0.9110   0.3871   9.7605   1.8194   8.9129   2.1855 0.8475628 2.843678 
1 1 1   14   31   28 o   8.5424   1.4660   0.8328   0.2461   0.7955   0.3240   0.8836   0.3782   8.3624   1.9680   8.7223   2.1734 -0.3598919 2.931945 
1 1 1   14   31   29 f   18.863   0.5834   3.6263   0.2200   3.7616   0.3165   3.4998   0.3060   19.204   0.8242   18.523   0.8260 0.6811943 1.166862 
1 1 1   14   31   30 o   4.5919   1.3190   0.1375   0.1897   0.1211   0.2672   0.1541   0.2693   4.5132   1.8511   4.6707   1.8794 -0.1574202 2.637932 
1 1 1   14   31   31 o   4.6477   1.3181   0.1497   0.1894   0.2384   0.2722   0.0664   0.2636   5.0562   1.9304   4.2392   1.7955 0.8170242 2.636290 
1 1 1   14   31   32 o   8.1742   1.1041   0.7542   0.1750   0.5768   0.2490   0.9273   0.2460   7.0375   1.7696   9.3109   1.3208 -2.273344 2.208174 
1 1 1   14   31   33 o   14.096   0.6573   2.1075   0.1792   1.8594   0.2816   2.2765   0.2323   13.306   1.0580   14.886   0.7804 -1.579883 1.314698 
1 1 1   14   31   34 o   6.1266   1.1935   0.4568   0.1591   0.2811   0.2416   0.5914   0.2115   5.0711   1.8413   7.1821   1.5189 -2.110981 2.386939 
1 1 1   14   31   35 o   7.2605   0.9850   0.5909   0.1400   0.6605   0.2008   0.5252   0.1953   7.7787   1.2910   6.7424   1.4879 1.036209 1.969912 
1 1 1   14   31   36 o   7.3239   0.9848   0.5970   0.1397   0.4141   0.1865   0.8311   0.2110   5.9071   1.5565   8.7406   1.2070 -2.833474 1.969674 
1 1 1   14   31   37 o   3.5163   1.0686   0.0320   0.1348  -0.0181   0.1774   0.1003   0.2073   3.1513   1.3998   3.8812   1.6151 -0.7299275 2.137291 
1 1 1   14   31   38 o   16.743   0.4420   2.8499   0.1465   3.1255   0.2272   2.6535   0.1918   17.407   0.6526   16.079   0.5964 1.327627 0.8840267 
1 1 1   14   31   39 o   6.5142   0.8410   0.4840   0.1067   0.5334   0.1494   0.4325   0.1525   6.9640   1.0730   6.0643   1.2954 0.8997388 1.682083 
1 1 1   14   31   40 o   3.0342   0.9130   0.0453   0.0973   0.0585   0.1354   0.0312   0.1398   3.0927   1.2972   2.9757   1.2851 0.1169848 1.825989 
1 1 1   14   31   41 o   4.0622   0.9503   0.1997   0.0947   0.1162   0.1344   0.2821   0.1335   3.3962   1.3414   4.7282   1.3466 -1.332005 1.900691 
1 1 1   14   31   42 o   11.517   0.4689   1.4029   0.1067   1.4261   0.1412   1.3721   0.1628   11.679   0.6045   11.355   0.7170 0.3237114 0.9378193 
1 1 1   14   31   43 o   2.7087   0.8313   0.0191   0.0846  -0.0179   0.1212   0.0543   0.1181   2.5272   1.1384   2.8903   1.2117 -0.3631418 1.662574 
1 1 1   14   31   44 o   5.1805   0.7570   0.3143   0.0758   0.3159   0.1086   0.3127   0.1058   5.1854   1.0825   5.1757   1.0586 0.9694576E-02 1.514024 
1 1 1   14   31   45 o   4.7568   0.7761   0.2687   0.0725   0.2988   0.1022   0.2383   0.1028   5.0658   1.0445   4.4477   1.1483 0.6181574 1.552268 
1 1 1   14   31   46 o   2.1817   0.7015  -0.0362   0.0668  -0.0609   0.0900  -0.0058   0.0999   1.9854   0.9259   2.3779   1.0540 -0.3925134 1.402935 
1 1 1   14   31   47 o   2.7310   0.7471   0.0622   0.0605   0.1030   0.0839   0.0179   0.0874   3.0718   1.0882   2.3903   1.0239 0.6814311 1.494170 
1 1 1   14   31   48 o   4.4830   0.6111   0.2244   0.0534   0.2740   0.0760   0.1763   0.0750   5.0595   0.7514   3.9066   0.9640 1.152843 1.222226 
1 1 1   14   31   49 o   3.5239   0.6818   0.1424   0.0495   0.1256   0.0678   0.1616   0.0725   3.3078   0.9651   3.7399   0.9633 -0.4320869 1.363554 
1 1 1   14   31   50 o   4.2411   0.5624   0.1991   0.0462   0.2208   0.0631   0.1740   0.0679   4.5654   0.6911   3.9169   0.8875 0.6484718 1.124878 
1 1 1   14   31   51 o   5.3454   0.3921   0.2905   0.0409   0.2143   0.0542   0.3918   0.0625   4.5292   0.5983   6.1616   0.5070 -1.632369 0.7842710 
1 1 1   14   31   52 o   3.5262   0.5849   0.1403   0.0404   0.1468   0.0543   0.1323   0.0605   3.6397   0.7694   3.4128   0.8810 0.2269788 1.169706 
1 1 1   14   31   53 o   2.1516   0.6074   0.0293   0.0400   0.0494   0.0578   0.0108   0.0555   2.3556   0.8923   1.9476   0.8244 0.4079696 1.214831 
1 1 1   14   32    0 o   38.216   0.6038   14.675   0.6520   14.675   0.6520   14.675   0.6520   38.216   0.8539   38.216   0.8539 0.000000 0.000000 
1 1 1   14   32    1 o   7.5827   1.8894   0.5568   0.3574   0.6025   0.5032   0.5103   0.5076   7.7639   2.6729   7.4016   2.6710 0.3623877 3.778713 
1 1 1   14   32    2 o   24.428   0.8740   6.0521   0.4229   6.0454   0.6438   6.0572   0.5609   24.392   1.3196   24.463   1.1464 -0.7134247E-01 1.748006 
1 1 1   14   32    3 o   22.364   0.8597   5.0813   0.3831   5.5820   0.5423   4.5824   0.5413   23.481   1.1549   21.247   1.2739 2.234257 1.719469 
1 1 1   14   32    4 o   20.063   0.9506   4.0994   0.3809   3.9011   0.5433   4.2910   0.5341   19.574   1.3878   20.552   1.2994 -0.9776020 1.901111 
1 1 1   14   32    5 o   14.815   1.2417   2.2713   0.3653   2.5488   0.5136   1.9870   0.5198   15.766   1.6287   13.865   1.8747 1.901135 2.483355 
1 1 1   14   32    6 o   13.247   1.3997   1.8224   0.3684   1.8244   0.4942   1.8198   0.5527   13.284   1.8602   13.210   2.0918 0.7381916E-01 2.799302 
1 1 1   14   32    7 o   18.730   1.0144   3.6421   0.3728   4.2501   0.5138   2.9657   0.5419   20.454   1.2559   17.006   1.5933 3.448555 2.028768 
1 1 1   14   32    8 o   8.6754   1.8142   0.8210   0.3365   0.8198   0.4722   0.8223   0.4796   8.6679   2.5536   8.6829   2.5776 -0.1502037E-01 3.628321 
1 1 1   14   32    9 o   21.666   0.8258   4.7548   0.3569   4.2838   0.4943   5.2673   0.5157   20.538   1.2035   22.794   1.1312 -2.256353 1.651665 
1 1 1   14   32   10 o   16.131   1.0296   2.6611   0.3317   2.4754   0.4614   2.8597   0.4772   15.542   1.4844   16.720   1.4271 -1.178180 2.059116 
1 1 1   14   32   11 o   9.7838   1.6477   1.0582   0.3182   1.1396   0.4445   0.9728   0.4557   10.197   2.2404   9.3707   2.4166 0.8263626 3.295337 
1 1 1   14   32   12 o   13.338   1.2533   1.8442   0.3340   1.9494   0.4856   1.7498   0.4601   13.699   1.7725   12.978   1.7725 0.7203827 2.506671 
1 1 1   14   32   13 o   8.4205   1.7894   0.7842   0.3260   0.7289   0.4701   0.8355   0.4525   8.1698   2.5781   8.6712   2.4822 -0.5014391 3.578784 
1 1 1   14   32   14 o   23.511   0.7458   5.6220   0.3498   5.3869   0.5058   5.8376   0.4844   23.024   1.0984   23.997   1.0093 -0.9736404 1.491664 
1 1 1   14   32   15 f   5.4550   1.6818  -0.0274   0.3444   0.0458   0.5112  -0.0882   0.4661   5.7508   2.4701   5.1591   2.2830 0.5916505 3.363543 
1 1 1   14   32   16 o   17.909   0.9911   3.2894   0.3487   4.1692   0.5116   2.5259   0.4766   20.185   1.2672   15.632   1.5243 4.553099 1.982252 
1 1 1   14   32   17 o   27.466   0.6888   7.6524   0.3784   7.6368   0.5362   7.6680   0.5340   27.437   0.9771   27.495   0.9711 -0.5838585E-01 1.377581 
1 1 1   14   32   18 o   13.005   1.1054   1.7568   0.2870   1.7397   0.3940   1.7762   0.4190   12.950   1.5214   13.059   1.6041 -0.1089029 2.210785 
1 1 1   14   32   19 o   21.712   0.6462   4.7826   0.2806   4.8430   0.3955   4.7214   0.3981   21.853   0.9050   21.571   0.9227 0.2818451 1.292425 
1 1 1   14   32   20 o   5.9532   1.5552   0.3122   0.2502   0.1768   0.3486   0.4562   0.3595   5.3038   2.1366   6.6027   2.2603 -1.298984 3.110307 
1 1 1   14   32   21 o   7.7755   1.5107   0.6785   0.2426   0.6128   0.3378   0.7485   0.3487   7.3991   2.1535   8.1519   2.1194 -0.7528882 3.021444 
1 1 1   14   32   22 o   7.4908   1.4558   0.6291   0.2275   0.5072   0.3195   0.7545   0.3242   6.7783   2.1227   8.2033   1.9928 -1.424982 2.911517 
1 1 1   14   32   23 o   9.8592   1.1492   1.0436   0.2213   1.1057   0.3119   0.9806   0.3141   10.251   1.5215   9.4677   1.7227 0.7830009 2.298437 
1 1 1   14   32   24 o   7.7985   1.3518   0.6880   0.2144   0.4747   0.2994   0.9127   0.3072   6.5149   2.0576   9.0822   1.7538 -2.567266 2.703633 
1 1 1   14   32   25 o   6.4336   1.4126   0.4685   0.2009   0.4971   0.2812   0.4386   0.2871   6.6084   1.9762   6.2588   2.0190 0.3495708 2.825166 
1 1 1   14   32   26 f   8.1302   1.2909   0.7465   0.2069   0.9803   0.3049   0.5468   0.2817   9.3821   1.6860   6.8782   1.9552 2.503885 2.581772 
1 1 1   14   32   27 o   5.5061   1.4066   0.3157   0.1990   0.3274   0.2865   0.3048   0.2768   5.5785   2.0071   5.4337   1.9711 0.1447897 2.813136 
1 1 1   14   32   28 o   5.9147   1.3709   0.3945   0.1903   0.4915   0.2709   0.3001   0.2673   6.4789   1.9400   5.3506   1.9375 1.128235 2.741776 
1 1 1   14   32   29 o   3.7165   1.1860  -0.0805   0.1888  -0.1670   0.2765  -0.0049   0.2585   3.5306   1.6374   3.9025   1.7163 -0.3719516 2.372087 
1 1 1   14   32   30 o   4.5153   1.2872   0.1356   0.1906   0.2803   0.2497  -0.0668   0.2953   5.1190   1.8706   3.9117   1.7686 1.207301 2.574306 
1 1 1   14   32   31 o   16.661   0.5716   2.8522   0.1887   2.7642   0.2488   2.9713   0.2894   16.391   0.7591   16.930   0.8547 -0.5395260 1.143124 
1 1 1   14   32   32 o   3.7260   1.1763  -0.0346   0.1799  -0.1092   0.2474   0.0491   0.2622   3.4162   1.5705   4.0358   1.7516 -0.6195858 2.352598 
1 1 1   14   32   33 o   4.2664   1.2092   0.1323   0.1609   0.0225   0.2169   0.2666   0.2400   3.6290   1.5841   4.9038   1.8274 -1.274851 2.418437 
1 1 1   14   32   34 o   4.3670   1.1252   0.2061   0.1279   0.1907   0.1831   0.2207   0.1786   4.2753   1.5957   4.4587   1.5867 -0.1833825 2.250322 
1 1 1   14   32   35 o   4.9391   1.1325   0.2936   0.1273   0.2928   0.1694   0.2947   0.1929   4.9390   1.5455   4.9393   1.6559 -0.2870560E-03 2.265073 
1 1 1   14   32   36 o   12.248   0.5127   1.5765   0.1242   1.6634   0.1669   1.4688   0.1858   12.673   0.6587   11.823   0.7859 0.8501654 1.025424 
1 1 1   14   32   37 o   3.6816   0.9386   0.1228   0.1004  -0.0175   0.1438   0.2561   0.1402   2.7905   1.2491   4.5727   1.4013 -1.782203 1.877167 
1 1 1   14   32   38 o   6.9707   0.6797   0.5381   0.0899   0.3983   0.1229   0.6989   0.1318   5.8752   1.0866   8.0662   0.8167 -2.191097 1.359346 
1 1 1   14   32   39 o   2.4965   0.7957  -0.0380   0.0868   0.0388   0.1222  -0.1164   0.1234   2.8296   1.2114   2.1633   1.0322 0.6663289 1.591490 
1 1 1   14   32   40 o   3.0845   0.8716   0.0851   0.0819   0.0613   0.1161   0.1088   0.1156   2.9217   1.2118   3.2472   1.2531 -0.3254838 1.743154 
1 1 1   14   32   41 o   5.8626   0.6385   0.3788   0.0748   0.3731   0.1066   0.3843   0.1050   5.8104   0.9177   5.9149   0.8880 -0.1045313 1.276955 
1 1 1   14   32   42 o   4.0961   0.8326   0.2025   0.0717   0.2225   0.1054   0.1852   0.0979   4.2731   1.1897   3.9192   1.1651 0.3538470 1.665229 
1 1 1   14   32   43 o   2.6462   0.7718   0.0429   0.0668   0.0721   0.0958   0.0154   0.0931   2.8596   1.1317   2.4328   1.0497 0.4267802 1.543585 
1 1 1   14   32   44 o   4.5624   0.6984   0.2417   0.0619   0.2150   0.0896   0.2661   0.0857   4.2729   1.0537   4.8518   0.9169 -0.5789466 1.396750 
1 1 1   14   32   45 o   3.3279   0.7676   0.1257   0.0596   0.0949   0.0827   0.1591   0.0861   2.9877   1.0780   3.6682   1.0930 -0.6804650 1.535193 
1 1 1   14   32   46 o   2.5603   0.7373   0.0450   0.0591   0.0559   0.0880   0.0360   0.0799   2.6749   1.0753   2.4457   1.0090 0.2292171 1.474589 
1 1 1   14   32   47 o   2.1236   0.6506  -0.0140   0.0539  -0.0678   0.0743   0.0458   0.0783   1.7380   0.8182   2.5093   1.0118 -0.7713339 1.301275 
1 1 1   14   32   48 o   2.3719   0.6839   0.0355   0.0515   0.0495   0.0708   0.0198   0.0750   2.4748   0.9751   2.2691   0.9593 0.2056732 1.367838 
1 1 1   14   32   49 f   3.3096   0.6503   0.1254   0.0447   0.1344   0.0619   0.1155   0.0646   3.4351   0.8927   3.1841   0.9459 0.2510500 1.300604 
1 1 1   14   32   50 o   2.8552   0.6349   0.0899   0.0405   0.0781   0.0560   0.1029   0.0588   2.6887   0.8920   3.0217   0.9038 -0.3330650 1.269847 
1 1 1   14   32   51 o   3.2738   0.5186   0.1207   0.0345   0.1637   0.0474   0.0722   0.0504   3.9585   0.5993   2.5891   0.8464 1.369453 1.037104 
1 1 1   14   33    0 o   19.566   0.8072   3.9006   0.4436   3.9006   0.4436   3.9006   0.4436   19.566   1.1416   19.566   1.1416 0.000000 0.000000 
1 1 1   14   33    1 o   11.902   1.2975   1.5002   0.3000   1.7114   0.4299   1.2998   0.4188   12.839   1.6742   10.964   1.9828 1.874861 2.595050 
1 1 1   14   33    2 o   15.038   0.9967   2.3222   0.2996   2.4350   0.4274   2.2133   0.4201   15.403   1.3873   14.673   1.4315 0.7300463 1.993464 
1 1 1   14   33    3 o   22.970   0.7719   5.4004   0.3489   5.1342   0.5363   5.5957   0.4594   22.439   1.1949   23.501   0.9774 -1.061796 1.543751 
1 1 1   14   33    4 o   5.1230   1.5639   0.0054   0.2927  -0.0294   0.4213   0.0378   0.4070   5.0637   2.2093   5.1822   2.2141 -0.1185279 3.127796 
1 1 1   14   33    5 o   9.1917   1.5739   0.9384   0.2875   1.0585   0.4059   0.8175   0.4072   9.8110   2.1284   8.5725   2.3191 1.238458 3.147707 
1 1 1   14   33    6 o   18.085   0.8258   3.3340   0.2983   3.1114   0.4183   3.5643   0.4255   17.462   1.1976   18.708   1.1372 -1.246031 1.651515 
1 1 1   14   33    7 o   6.6741   1.7058   0.4207   0.2964   0.5375   0.4163   0.3006   0.4222   7.1763   2.4324   6.1718   2.3923 1.004543 3.411666 
1 1 1   14   33    8 o   15.199   1.0571   2.3898   0.3207   2.4671   0.4452   2.3064   0.4624   15.473   1.4386   14.925   1.5492 0.5475340 2.114113 
1 1 1   14   33    9 o   12.405   1.1991   1.5994   0.2969   1.7271   0.4361   1.4891   0.4053   12.865   1.6951   11.946   1.6966 0.9197493 2.398276 
1 1 1   14   33   10 o   5.5453   1.6494   0.0748   0.3209  -0.1773   0.4837   0.2730   0.4290   5.0156   2.2659   6.0750   2.3976 -1.059400 3.298880 
1 1 1   14   33   11 o   5.5468   1.6397   0.0937   0.3104   0.2712   0.4416  -0.0795   0.4364   6.1102   2.4260   4.9834   2.2067 1.126809 3.279474 
1 1 1   14   33   12 o   7.6901   1.7422   0.6521   0.3029   0.6981   0.4373   0.6097   0.4198   7.9077   2.4849   7.4726   2.4427 0.4351296 3.484493 
1 1 1   14   33   13 o   7.5323   1.6856   0.5984   0.2983   0.8917   0.4345   0.3369   0.4102   8.8462   2.3965   6.2183   2.3710 2.627943 3.371196 
1 1 1   14   33   14 f   10.138   1.3204   1.1219   0.2594   1.2725   0.3590   0.9571   0.3754   11.015   1.6295   9.2615   2.0781 1.753231 2.640734 
1 1 1   14   33   15 o   12.195   0.9994   1.5445   0.2437   1.5821   0.3440   1.5066   0.3452   12.351   1.3928   12.040   1.4337 0.3111029 1.998803 
1 1 1   14   33   16 o   16.537   0.7243   2.7947   0.2393   2.8744   0.3340   2.7106   0.3430   16.789   0.9946   16.284   1.0532 0.5046158 1.448635 
1 1 1   14   33   17 o   12.495   0.9060   1.6141   0.2261   1.5914   0.3116   1.6393   0.3287   12.411   1.2555   12.579   1.3065 -0.1683826 1.811929 
1 1 1   14   33   18 o   18.464   0.6353   3.4715   0.2346   3.4824   0.3341   3.4608   0.3294   18.491   0.9035   18.438   0.8934 0.5375290E-01 1.270600 
1 1 1   14   33   19 o   10.636   0.9935   1.1899   0.2104   1.3054   0.2966   1.0728   0.2986   11.185   1.3257   10.088   1.4802 1.097173 1.987077 
1 1 1   14   33   20 o   11.933   0.8945   1.4939   0.2121   1.3294   0.3037   1.6505   0.2963   11.253   1.3493   12.612   1.1748 -1.358181 1.789076 
1 1 1   14   33   21 o   17.643   0.5975   3.1527   0.2100   2.8543   0.2825   3.5208   0.3138   16.718   0.8449   18.567   0.8451 -1.849354 1.195002 
1 1 1   14   33   22 o   7.5732   1.2583   0.6525   0.1878   0.7274   0.2689   0.5812   0.2624   8.0271   1.7246   7.1192   1.8327 0.9079103 2.516545 
1 1 1   14   33   23 o   7.3961   1.2380   0.6227   0.1811   0.5249   0.2505   0.7297   0.2621   6.7521   1.8152   8.0401   1.6839 -1.287997 2.475983 
1 1 1   14   33   24 o   19.396   0.4741   3.8273   0.1837   3.6751   0.2609   3.9771   0.2588   19.006   0.6865   19.787   0.6539 -0.7811832 0.9481030 
1 1 1   14   33   25 o   10.735   0.7724   1.2094   0.1656   1.2430   0.2303   1.1734   0.2383   10.905   1.0558   10.564   1.1277 0.3416023 1.544818 
1 1 1   14   33   26 o   5.6778   1.2349   0.3709   0.1561   0.2912   0.2182   0.4545   0.2234   5.1279   1.7608   6.2278   1.7319 -1.099952 2.469801 
1 1 1   14   33   27 o   10.264   0.7523   1.1122   0.1531   1.2949   0.2198   0.9399   0.2135   11.120   0.9882   9.4072   1.1346 1.713220 1.504620 
1 1 1   14   33   28 o   4.2852   1.1433   0.1618   0.1410   0.2723   0.1960   0.0434   0.2030   4.9137   1.6691   3.6566   1.5630 1.257117 2.286688 
1 1 1   14   33   29 f   8.7443   0.7756   0.8172   0.1348   0.7096   0.1883   0.9305   0.1931   8.1203   1.1592   9.3684   1.0308 -1.248083 1.551238 
1 1 1   14   33   30 o   7.7836   0.8659   0.6617   0.1346   0.6521   0.1949   0.6705   0.1860   7.7078   1.2645   7.8595   1.1832 -0.1516953 1.731718 
1 1 1   14   33   31 o   5.8494   1.0792   0.4099   0.1291   0.3356   0.1836   0.4824   0.1814   5.2822   1.6005   6.4166   1.4481 -1.134347 2.158369 
1 1 1   14   33   32 o   5.1362   1.1338   0.3119   0.1284   0.3918   0.1994   0.2554   0.1678   5.6199   1.6603   4.6526   1.5445 0.9672642 2.267617 
1 1 1   14   33   33 f   5.6004   1.0070   0.3788   0.1133   0.3982   0.1588   0.3587   0.1615   5.7696   1.3907   5.4311   1.4567 0.3385363 2.013987 
1 1 1   14   33   34 o   13.759   0.4718   1.9696   0.1297   1.8850   0.1795   2.0622   0.1877   13.450   0.6673   14.068   0.6671 -0.6180162 0.9435427 
1 1 1   14   33   35 o   2.9977   0.9337   0.0085   0.1120   0.0739   0.1459  -0.0855   0.1749   3.2301   1.3502   2.7653   1.2901 0.4648051 1.867477 
1 1 1   14   33   36 f   3.5849   0.9850   0.1416   0.1009   0.1337   0.1357   0.1514   0.1509   3.5033   1.3565   3.6665   1.4285 -0.1631618 1.969953 
1 1 1   14   33   37 o   3.3418   0.9483   0.0892   0.0980   0.0207   0.1278   0.1870   0.1527   2.7758   1.2139   3.9078   1.4574 -1.132024 1.896683 
1 1 1   14   33   38 o   2.9606   0.8715   0.0579   0.0859   0.0971   0.1256   0.0235   0.1178   3.2127   1.2874   2.7085   1.1749 0.5042164 1.742911 
1 1 1   14   33   39 o   5.8867   0.6768   0.3943   0.0763   0.3228   0.1096   0.4616   0.1062   5.2439   1.0819   6.5296   0.8135 -1.285720 1.353656 
1 1 1   14   33   40 o   6.3994   0.5507   0.4394   0.0703   0.4838   0.1019   0.3991   0.0971   6.7186   0.7584   6.0802   0.7988 0.6383438 1.101453 
1 1 1   14   33   41 o   3.6531   0.8088   0.1596   0.0670   0.1249   0.0990   0.1890   0.0910   3.3254   1.1817   3.9808   1.1046 -0.6554422 1.617595 
1 1 1   14   33   42 o   7.3502   0.4241   0.5670   0.0618   0.5425   0.0925   0.5868   0.0830   7.1819   0.6442   7.5186   0.5517 -0.3366413 0.8481815 
1 1 1   14   33   43 o   5.2595   0.5830   0.3000   0.0613   0.3021   0.0880   0.2981   0.0854   5.2716   0.8351   5.2473   0.8137 0.2426100E-01 1.165954 
1 1 1   14   33   44 o   2.9133   0.7635   0.0867   0.0592   0.0823   0.0847   0.0909   0.0827   2.8778   1.0829   2.9487   1.0765 -0.7088900E-01 1.526958 
1 1 1   14   33   45 o   2.2716   0.6885   0.0131   0.0561   0.0022   0.0786   0.0243   0.0799   2.1870   0.9543   2.3562   0.9928 -0.1691868 1.377081 
1 1 1   14   33   46 o   2.9957   0.7034   0.0998   0.0492   0.1014   0.0702   0.0983   0.0691   3.0151   0.9989   2.9762   0.9908 0.3889298E-01 1.406892 
1 1 1   14   33   47 o   2.9020   0.6535   0.0930   0.0427   0.0825   0.0584   0.1051   0.0627   2.7542   0.9111   3.0497   0.9370 -0.2955461 1.306995 
1 1 1   14   33   48 o   2.0813   0.5986   0.0201   0.0407   0.0490   0.0565  -0.0108   0.0586   2.3400   0.8837   1.8226   0.8077 0.5174772 1.197214 
1 1 1   14   33   49 o   2.1535   0.5942   0.0358   0.0371   0.0422   0.0515   0.0289   0.0535   2.2143   0.8411   2.0926   0.8394 0.1217291 1.188347 
1 1 1   14   34    0 o   3.1752   1.4821  -0.0205   0.3293  -0.0205   0.3293  -0.0205   0.3293   3.1752   2.0960   3.1752   2.0960 0.000000 0.000000 
1 1 1   14   34    1 o   4.7024   1.4218   0.0346   0.2376   0.0234   0.3304   0.0466   0.3418   4.6278   1.9867   4.7770   2.0346 -0.1492076 2.843681 
1 1 1   14   34    2 o   5.8779   1.5341   0.3163   0.2405   0.3967   0.3422   0.2379   0.3381   6.2552   2.1994   5.5005   2.1391 0.7547259 3.068136 
1 1 1   14   34    3 f   11.730   1.0965   1.4442   0.2562   1.3438   0.3699   1.5367   0.3551   11.308   1.6356   12.152   1.4609 -0.8439121 2.193003 
1 1 1   14   34    4 o   17.711   0.8003   3.2357   0.2774   3.1000   0.4345   3.3291   0.3604   17.347   1.2522   18.074   0.9969 -0.7267342 1.600579 
1 1 1   14   34    5 o   5.4282   1.4981   0.1915   0.2491  -0.0369   0.3655   0.3896   0.3403   4.6481   2.0425   6.2083   2.1922 -1.560220 2.996237 
1 1 1   14   34    6 o   15.094   0.9019   2.3557   0.2711   2.3007   0.3996   2.4026   0.3690   14.906   1.3402   15.282   1.2073 -0.3757191 1.803820 
1 1 1   14   34    7 o   17.656   0.7914   3.1958   0.2795   3.1871   0.3940   3.2047   0.3965   17.633   1.1172   17.680   1.1213 -0.4720306E-01 1.582842 
1 1 1   14   34    8 o   18.629   0.7406   3.5526   0.2755   3.7591   0.3887   3.3441   0.3906   19.187   1.0129   18.071   1.0807 1.115942 1.481196 
1 1 1   14   34    9 o   25.894   0.5257   6.7844   0.2722   6.9735   0.3852   6.5960   0.3846   26.258   0.7335   25.530   0.7533 0.7284870 1.051371 
1 1 1   14   34   10 o   5.8358   1.4668   0.3356   0.2185   0.2416   0.3088   0.4298   0.3091   5.3535   2.0525   6.3182   2.0961 -0.9646816 2.933652 
1 1 1   14   34   11 o   8.1998   1.3190   0.7558   0.2143   0.9663   0.3047   0.5498   0.3015   9.4099   1.6794   6.9896   2.0343 2.420222 2.637939 
1 1 1   14   34   12 o   16.476   0.6735   2.7784   0.2211   3.0849   0.3149   2.4805   0.3104   17.391   0.9053   15.562   0.9974 1.828897 1.347029 
1 1 1   14   34   13 o   12.565   0.8346   1.6353   0.2097   1.6847   0.2994   1.5876   0.2938   12.753   1.1737   12.376   1.1870 0.3779402 1.669275 
1 1 1   14   34   14 o   5.4498   1.3723   0.2768   0.1979   0.4528   0.2833   0.1091   0.2766   6.3471   2.0013   4.5525   1.8781 1.794591 2.744527 
1 1 1   14   34   15 o   6.9806   1.3463   0.5575   0.1934   0.5213   0.2710   0.5951   0.2759   6.7511   1.9173   7.2101   1.8904 -0.4590459 2.692536 
1 1 1   14   34   16 o   5.5055   1.3565   0.3149   0.1863   0.2260   0.2621   0.4056   0.2647   4.9957   1.8982   6.0152   1.9382 -1.019581 2.712903 
1 1 1   14   34   17 o   13.286   0.7080   1.8263   0.1876   1.9863   0.2653   1.6664   0.2652   13.888   0.9552   12.684   1.0455 1.203766 1.416096 
1 1 1   14   34   18 o   12.633   0.7257   1.6530   0.1830   1.7951   0.2620   1.5178   0.2557   13.176   0.9943   12.089   1.0574 1.086334 1.451419 
1 1 1   14   34   19 o   5.7573   1.3412   0.3705   0.1790   0.4280   0.2637   0.3214   0.2438   6.0912   1.9316   5.4235   1.8611 0.6677799 2.682321 
1 1 1   14   34   20 o   17.268   0.5124   3.0415   0.1769   2.9664   0.2463   3.1216   0.2542   17.049   0.7225   17.487   0.7269 -0.4381866 1.024841 
1 1 1   14   34   21 o   17.938   0.5054   3.2809   0.1808   3.1999   0.2457   3.3766   0.2672   17.708   0.6936   18.168   0.7352 -0.4597836 1.010804 
1 1 1   14   34   22 o   7.2604   1.1075   0.6033   0.1561   0.6451   0.2221   0.5625   0.2196   7.5369   1.5266   6.9840   1.6048 0.5528960 2.214941 
1 1 1   14   34   23 o   7.9035   1.0036   0.6989   0.1518   0.4802   0.2090   0.9432   0.2209   6.4083   1.6272   9.3987   1.1753 -2.990382 2.007262 
1 1 1   14   34   24 o   11.687   0.6240   1.4215   0.1458   1.3618   0.2047   1.4830   0.2077   11.432   0.8952   11.943   0.8696 -0.5112295 1.248040 
1 1 1   14   34   25 o   3.9259   1.1118   0.1097   0.1364   0.1913   0.1907   0.0244   0.1951   4.3511   1.6276   3.5007   1.5150 0.8504367 2.223577 
1 1 1   14   34   26 o   4.0046   1.1146   0.1403   0.1313   0.1554   0.1831   0.1242   0.1885   4.0794   1.5765   3.9299   1.5761 0.1495745 2.229250 
1 1 1   14   34   27 o   6.1307   1.0301   0.4409   0.1245   0.4478   0.1737   0.4336   0.1787   6.1978   1.4294   6.0637   1.4836 0.1341081 2.060172 
1 1 1   14   34   28 o   3.1998   0.9856   0.0138   0.1183   0.0286   0.1655  -0.0017   0.1692   3.2537   1.4017   3.1458   1.3859 0.1078882 1.971182 
1 1 1   14   34   29 o   3.8662   1.0352   0.1470   0.1122   0.1982   0.1569   0.0935   0.1606   4.1989   1.4879   3.5336   1.4397 0.6652784 2.070430 
1 1 1   14   34   30 o   3.4254   0.9690   0.0657   0.1101  -0.0634   0.1565   0.1923   0.1550   2.7404   1.2553   4.1104   1.4765 -1.370007 1.938002 
1 1 1   14   34   31 o   4.8805   1.0215   0.2970   0.1066   0.2935   0.1574   0.3000   0.1450   4.8322   1.4852   4.9289   1.4029 -0.9665823E-01 2.043052 
1 1 1   14   34   32 o   2.8684   0.8777   0.0058   0.0956  -0.0708   0.1301   0.0956   0.1410   2.4153   1.1214   3.3214   1.3505 -0.9061527 1.755354 
1 1 1   14   34   33 o   3.2697   0.9327   0.1000   0.0936   0.0957   0.1253   0.1055   0.1408   3.2019   1.2847   3.3376   1.3525 -0.1357412 1.865410 
1 1 1   14   34   34 o   4.6822   0.9332   0.2683   0.0910   0.2130   0.1189   0.3464   0.1413   4.1333   1.2951   5.2311   1.3440 -1.097776 1.866421 
1 1 1   14   34   35 o   7.8711   0.5399   0.6668   0.0843   0.6863   0.1137   0.6429   0.1257   8.0375   0.7074   7.7046   0.8158 0.3328428 1.079791 
1 1 1   14   34   36 o   2.5904   0.8030   0.0091   0.0801  -0.0110   0.1161   0.0273   0.1106   2.5127   1.1236   2.6680   1.1474 -0.1553783 1.605968 
1 1 1   14   34   37 o   4.1656   0.7367   0.1987   0.0741   0.0433   0.1060   0.3473   0.1037   2.7299   1.1465   5.6014   0.9253 -2.871545 1.473317 
1 1 1   14   34   38 o   2.8769   0.8251   0.0620   0.0754   0.0992   0.1070   0.0252   0.1063   3.1351   1.2065   2.6186   1.1257 0.5164812 1.650129 
1 1 1   14   34   39 o   3.0109   0.8481   0.0807   0.0772   0.0994   0.1076   0.0608   0.1109   3.1396   1.2097   2.8822   1.1889 0.2574148 1.696154 
1 1 1   14   34   40 o   2.4573   0.7705  -0.0043   0.0753  -0.0164   0.1048   0.0086   0.1084   2.3720   1.0638   2.5427   1.1148 -0.1706746 1.540910 
1 1 1   14   34   41 o   2.7266   0.8215   0.0337   0.0784   0.0153   0.1052   0.0567   0.1177   2.5500   1.1081   2.9032   1.2132 -0.3532338 1.643077 
1 1 1   14   34   42 o   2.5485   0.7452   0.0399   0.0621   0.0248   0.0925   0.0522   0.0837   2.4879   1.0591   2.6092   1.0486 -0.1213291 1.490396 
1 1 1   14   34   43 o   6.7026   0.3989   0.4741   0.0524   0.3754   0.0751   0.5677   0.0731   5.9819   0.6274   7.4232   0.4927 -1.441371 0.7977111 
1 1 1   14   34   44 o   1.9344   0.6178  -0.0304   0.0516   0.0024   0.0750  -0.0598   0.0710   2.1432   0.9336   1.7256   0.8094 0.4176475 1.235631 
1 1 1   14   34   45 o   3.7242   0.6030   0.1558   0.0439   0.1656   0.0647   0.1474   0.0597   3.8295   0.8650   3.6189   0.8404 0.2106142 1.206052 
1 1 1   14   34   46 o   2.2599   0.6277   0.0396   0.0414   0.0373   0.0579   0.0419   0.0593   2.2291   0.8804   2.2907   0.8950 -0.6155753E-01 1.255474 
1 1 1   14   34   47 o   2.2766   0.6370   0.0379   0.0434   0.0522   0.0603   0.0224   0.0626   2.4090   0.9119   2.1442   0.8896 0.2648158 1.274000 
1 1 1   14   35    0 o   8.7618   1.5412   0.9359   0.3301   0.9359   0.3301   0.9359   0.3301   8.7618   2.1796   8.7618   2.1796 0.000000 0.000000 
1 1 1   14   35    1 o   4.3924   1.3814  -0.0647   0.2469  -0.1630   0.3496   0.0330   0.3486   4.1154   1.8815   4.6694   2.0231 -0.5539632 2.762763 
1 1 1   14   35    2 o   6.3910   1.5789   0.4507   0.2487   0.4620   0.3405   0.4378   0.3642   6.4329   2.1999   6.3491   2.2653 0.8383274E-01 3.157739 
1 1 1   14   35    3 o   10.399   1.2104   1.2000   0.2405   1.4884   0.3422   0.9185   0.3382   11.841   1.4450   8.9573   1.9422 2.883364 2.420767 
1 1 1   14   35    4 o   10.489   1.0642   1.1704   0.2228   1.2407   0.3285   1.1106   0.3031   10.771   1.5251   10.208   1.4845 0.5633345 2.128307 
1 1 1   14   35    5 o   15.437   0.7461   2.4326   0.2286   2.7235   0.3505   2.2172   0.3016   16.218   1.0806   14.657   1.0289 1.561635 1.492137 
1 1 1   14   35    6 o   4.6871   1.3334   0.1355   0.1975   0.0049   0.2856   0.2553   0.2735   4.1810   1.8215   5.1933   1.9479 -1.012280 2.666880 
1 1 1   14   35    7 o   23.803   0.4719   5.7582   0.2241   6.0225   0.3115   5.4743   0.3228   24.385   0.6386   23.221   0.6950 1.163437 0.9438750 
1 1 1   14   35    8 o   6.1617   1.3665   0.4323   0.1892   0.4924   0.2598   0.3645   0.2761   6.5472   1.8830   5.7761   1.9809 0.7710767 2.733029 
1 1 1   14   35    9 o   5.9898   1.3905   0.4003   0.1926   0.3478   0.2636   0.4604   0.2820   5.6503   1.9357   6.3292   1.9969 -0.6789694 2.781065 
1 1 1   14   35   10 o   11.195   0.8183   1.3159   0.1813   1.5381   0.2580   1.0992   0.2548   12.172   1.0599   10.218   1.2469 1.953856 1.636564 
1 1 1   14   35   11 o   8.0184   1.1249   0.7147   0.1768   0.8117   0.2485   0.6153   0.2515   8.7029   1.4277   7.3338   1.7389 1.369087 2.249858 
1 1 1   14   35   12 f   8.5910   1.0917   0.8431   0.1771   0.4591   0.2479   1.2431   0.2530   6.2984   1.8483   10.883   1.1622 -4.585036 2.183347 
1 1 1   14   35   13 o   6.2049   1.2666   0.4357   0.1737   0.6157   0.2515   0.2714   0.2403   7.3034   1.7432   5.1063   1.8381 2.197033 2.533269 
1 1 1   14   35   14 o   9.9671   0.8501   1.0525   0.1691   0.9717   0.2387   1.1338   0.2395   9.5614   1.2482   10.373   1.1543 -0.8113241 1.700102 
1 1 1   14   35   15 o   20.381   0.4345   4.2183   0.1771   4.1242   0.2471   4.3177   0.2539   20.148   0.6131   20.613   0.6158 -0.4658337 0.8690037 
1 1 1   14   35   16 o   11.607   0.6927   1.4049   0.1607   1.3363   0.2254   1.4759   0.2292   11.311   0.9963   11.904   0.9628 -0.5928345 1.385462 
1 1 1   14   35   17 o   11.091   0.7097   1.2889   0.1574   1.3100   0.2220   1.2676   0.2232   11.188   0.9922   10.994   1.0150 0.1935740 1.419410 
1 1 1   14   35   18 o   16.082   0.4908   2.6499   0.1577   2.5343   0.2235   2.7646   0.2227   15.723   0.7106   16.440   0.6772 -0.7175026 0.9815944 
1 1 1   14   35   19 o   5.9778   1.1792   0.4187   0.1481   0.5214   0.2172   0.3296   0.2024   6.6457   1.6418   5.3099   1.6931 1.335803 2.358402 
1 1 1   14   35   20 o   4.7056   1.1778   0.2439   0.1390   0.2677   0.1941   0.2188   0.1993   4.8586   1.6608   4.5525   1.6704 0.3061147 2.355525 
1 1 1   14   35   21 o   4.3537   1.1621   0.1748   0.1409   0.0901   0.1887   0.2816   0.2118   3.7576   1.5507   4.9497   1.7313 -1.192099 2.324278 
1 1 1   14   35   22 f   3.6150   1.0815   0.0583   0.1346   0.0289   0.1823   0.0935   0.1996   3.4052   1.4689   3.8249   1.5877 -0.4197199 2.163017 
1 1 1   14   35   23 o   7.0212   0.9130   0.5582   0.1234   0.5451   0.1719   0.5721   0.1772   6.9374   1.2873   7.1050   1.2949 -0.1676354 1.825924 
1 1 1   14   35   24 o   3.5946   1.0394   0.0921   0.1187   0.0956   0.1646   0.0883   0.1714   3.5929   1.4597   3.5964   1.4802 -0.3549814E-02 2.078876 
1 1 1   14   35   25 f   11.266   0.5027   1.3149   0.1131   1.2369   0.1557   1.4020   0.1646   10.912   0.7135   11.621   0.7084 -0.7087660 1.005444 
1 1 1   14   35   26 o   3.0718   0.9417   0.0234   0.1070   0.0355   0.1479   0.0102   0.1549   3.1055   1.3311   3.0381   1.3323 0.6746459E-01 1.883356 
1 1 1   14   35   27 o   9.5870   0.5307   0.9651   0.1014   0.8657   0.1398   1.0755   0.1474   9.0531   0.7724   10.121   0.7280 -1.067805 1.061422 
1 1 1   14   35   28 o   8.5219   0.5625   0.7799   0.0951   0.8573   0.1315   0.6952   0.1375   9.0097   0.7300   8.0340   0.8559 0.9756479 1.124902 
1 1 1   14   35   29 o   4.5471   0.9563   0.2607   0.0937   0.2856   0.1316   0.2350   0.1335   4.7755   1.3296   4.3188   1.3748 0.4566998 1.912556 
1 1 1   14   35   30 o   2.9566   0.8946   0.0348   0.0959   0.1039   0.1409  -0.0248   0.1310   3.3278   1.3512   2.5854   1.1729 0.7423313 1.789258 
1 1 1   14   35   31 o   3.0953   0.8856   0.0829   0.0854   0.1047   0.1199   0.0603   0.1218   3.2367   1.2705   2.9539   1.2341 0.2827652 1.771249 
1 1 1   14   35   32 o   2.4573   0.7823  -0.0240   0.0816  -0.0602   0.1148   0.0130   0.1160   2.2783   1.0561   2.6363   1.1546 -0.3579385 1.564691 
1 1 1   14   35   33 o   8.5366   0.4977   0.7699   0.0833   0.7545   0.1072   0.7934   0.1322   8.4772   0.6323   8.5959   0.7688 -0.1186934 0.9953976 
1 1 1   14   35   34 o   3.9162   0.8337   0.1854   0.0706   0.1879   0.1017   0.1831   0.0980   3.9356   1.1908   3.8969   1.1672 0.3869796E-01 1.667461 
1 1 1   14   35   35 o   4.1464   0.8253   0.2082   0.0717   0.2321   0.1016   0.1845   0.1011   4.3902   1.1455   3.9025   1.1884 0.4877141 1.650617 
1 1 1   14   35   36 o   2.9233   0.7889   0.0667   0.0690   0.1441   0.0998  -0.0041   0.0954   3.5062   1.1912   2.3404   1.0347 1.165813 1.577796 
1 1 1   14   35   37 o   2.1731   0.7018  -0.0400   0.0682  -0.0152   0.0984  -0.0630   0.0947   2.3106   1.0338   2.0356   0.9495 0.2750719 1.403638 
1 1 1   14   35   38 o   2.5534   0.7372   0.0374   0.0617  -0.0056   0.0879   0.0791   0.0865   2.2481   0.9936   2.8586   1.0893 -0.6105652 1.474408 
1 1 1   14   35   39 o   2.6807   0.7575   0.0579   0.0615   0.0505   0.0891   0.0646   0.0849   2.6399   1.0735   2.7214   1.0690 -0.8147049E-01 1.514949 
1 1 1   14   35   40 o   1.9219   0.6264  -0.0445   0.0560  -0.0457   0.0808  -0.0435   0.0778   1.9369   0.8933   1.9069   0.8783 0.2999425E-01 1.252711 
1 1 1   14   35   41 o   2.4047   0.6885   0.0383   0.0516   0.0543   0.0748   0.0239   0.0712   2.5517   1.0028   2.2577   0.9436 0.2939982 1.376964 
1 1 1   14   35   42 o   2.3782   0.6829   0.0342   0.0517   0.0602   0.0738   0.0092   0.0724   2.5983   1.0018   2.1581   0.9282 0.4402571 1.365715 
1 1 1   14   35   43 o   2.4902   0.6545   0.0463   0.0477   0.1020   0.0674  -0.0096   0.0676   3.0165   0.9787   1.9639   0.8691 1.052571 1.308946 
1 1 1   14   35   44 o   2.1119   0.6387   0.0107   0.0478   0.0100   0.0714   0.0113   0.0642   2.1529   0.9240   2.0709   0.8821 0.8198380E-01 1.277399 
1 1 1   14   36    0 f   3.3263   1.4491   0.1291   0.2596   0.1291   0.2596   0.1291   0.2596   3.3263   2.0493   3.3263   2.0493 0.000000 0.000000 
1 1 1   14   36    1 o   9.2871   1.0746   0.9613   0.1925   1.1257   0.2731   0.7992   0.2712   10.231   1.3347   8.3430   1.6844 1.888200 2.149157 
1 1 1   14   36    2 o   5.1678   1.3662   0.2749   0.1904   0.2890   0.2619   0.2592   0.2771   5.2246   1.9153   5.1110   1.9488 0.1136045 2.732490 
1 1 1   14   36    3 o   4.7284   1.3136   0.1572   0.1929  -0.0190   0.2693   0.3428   0.2765   3.9143   1.7334   5.5425   1.9741 -1.628233 2.627113 
1 1 1   14   36    4 o   5.1143   1.3522   0.2448   0.1906   0.1206   0.2560   0.3995   0.2856   4.3685   1.8048   5.8602   2.0141 -1.491686 2.704422 
1 1 1   14   36    5 o   5.6035   1.3346   0.3614   0.1783   0.4066   0.2450   0.3104   0.2600   5.8837   1.8617   5.3233   1.9126 0.5604725 2.669122 
1 1 1   14   36    6 o   4.1041   1.2286   0.0563   0.1781   0.1601   0.2537  -0.0444   0.2499   4.5234   1.8226   3.6848   1.6481 0.8386214 2.457292 
1 1 1   14   36    7 o   3.8489   1.1793   0.0011   0.1708  -0.1032   0.2333   0.1216   0.2508   3.3690   1.5389   4.3287   1.7873 -0.9596422 2.358547 
1 1 1   14   36    8 o   11.233   0.7316   1.3198   0.1638   1.1824   0.2247   1.4757   0.2394   10.597   1.0600   11.868   1.0085 -1.270106 1.463128 
1 1 1   14   36    9 o   7.1669   1.1356   0.5897   0.1580   0.5429   0.2106   0.6498   0.2388   6.8593   1.5687   7.4745   1.6423 -0.6152973 2.271106 
1 1 1   14   36   10 o   20.120   0.4276   4.1210   0.1716   4.1120   0.2337   4.1314   0.2526   20.110   0.5812   20.130   0.6274 -0.2005005E-01 0.8551843 
1 1 1   14   36   11 o   13.380   0.5761   1.8455   0.1532   1.5808   0.2108   2.1417   0.2230   12.345   0.8540   14.415   0.7736 -2.070550 1.152271 
1 1 1   14   36   12 o   9.8051   0.7506   1.0179   0.1471   0.9684   0.2052   1.0703   0.2110   9.5534   1.0737   10.057   1.0491 -0.5033865 1.501144 
1 1 1   14   36   13 o   3.9783   1.1410   0.1142   0.1418   0.0800   0.1975   0.1505   0.2038   3.7797   1.5748   4.1768   1.6514 -0.3971183 2.281904 
1 1 1   14   36   14 o   4.8673   1.1684   0.2658   0.1372   0.2020   0.1897   0.3359   0.1989   4.4101   1.6283   5.3245   1.6762 -0.9143214 2.336896 
1 1 1   14   36   15 o   10.662   0.6459   1.1926   0.1371   1.0468   0.1909   1.3477   0.1969   9.9643   0.9580   11.360   0.8665 -1.395473 1.291760 
1 1 1   14   36   16 o   4.6926   1.1489   0.2502   0.1316   0.2470   0.1848   0.2536   0.1875   4.6678   1.6186   4.7174   1.6309 -0.4955816E-01 2.297763 
1 1 1   14   36   17 o   4.1813   1.1209   0.1735   0.1300   0.2114   0.1814   0.1335   0.1865   4.4095   1.5961   3.9531   1.5742 0.4564035 2.241769 
1 1 1   14   36   18 o   4.4890   1.1106   0.2250   0.1256   0.1601   0.1801   0.2865   0.1752   4.0622   1.5650   4.9157   1.5763 -0.8535028 2.221282 
1 1 1   14   36   19 o   3.7410   0.9925   0.0351   0.1240   0.3045   0.1795  -0.2109   0.1715   5.0239   1.5937   2.4582   1.1834 2.565707 1.985059 
1 1 1   14   36   20 o   4.9205   1.0672   0.2899   0.1153   0.2527   0.1587   0.3315   0.1678   4.6154   1.5021   5.2256   1.5164 -0.6101427 2.134409 
1 1 1   14   36   21 o   4.1801   1.0484   0.1718   0.1154   0.0639   0.1519   0.3192   0.1775   3.2928   1.3771   5.0673   1.5812 -1.774545 2.096771 
1 1 1   14   36   22 o   3.7680   1.0031   0.1435   0.1081   0.2139   0.1449   0.0551   0.1623   4.2447   1.4349   3.2913   1.4020 0.9533918 2.006150 
1 1 1   14   36   23 o   6.8762   0.7323   0.5229   0.1006   0.5266   0.1392   0.5189   0.1454   6.9200   1.0061   6.8324   1.0642 0.8766365E-01 1.464510 
1 1 1   14   36   24 o   6.3220   0.7761   0.4548   0.0961   0.4298   0.1322   0.4828   0.1398   6.0871   1.1280   6.5569   1.0663 -0.4698114 1.552200 
1 1 1   14   36   25 o   3.5348   0.9180   0.1275   0.0933   0.2232   0.1278   0.0182   0.1366   4.2244   1.3454   2.8452   1.2494 1.379238 1.836051 
1 1 1   14   36   26 f   3.7418   0.9381   0.1666   0.0886   0.1349   0.1231   0.2007   0.1277   3.4742   1.3059   4.0095   1.3470 -0.5352769 1.876107 
1 1 1   14   36   27 o   6.1004   0.7161   0.4240   0.0853   0.4412   0.1192   0.4058   0.1222   6.2999   0.9461   5.9009   1.0752 0.3990254 1.432182 
1 1 1   14   36   28 o   5.9843   0.6918   0.4042   0.0802   0.3434   0.1114   0.4697   0.1156   5.4266   1.0646   6.5421   0.8837 -1.115472 1.383547 
1 1 1   14   36   29 o   2.5641   0.8109  -0.0150   0.0846   0.0266   0.1302  -0.0454   0.1112   2.8245   1.2303   2.3037   1.0565 0.5208061 1.621705 
1 1 1   14   36   30 o   2.7883   0.8179   0.0523   0.0748   0.0510   0.1072   0.0536   0.1044   2.7905   1.1614   2.7860   1.1519 0.4478455E-02 1.635794 
1 1 1   14   36   31 o   6.2793   0.5913   0.4282   0.0738   0.4916   0.1064   0.3695   0.1024   6.7547   0.7879   5.8039   0.8820 0.9507747 1.182656 
1 1 1   14   36   32 o   2.8269   0.8309   0.0528   0.0782   0.0786   0.1040   0.0192   0.1186   2.9620   1.1767   2.6918   1.1734 0.2701783 1.661756 
1 1 1   14   36   33 o   4.0954   0.7768   0.2014   0.0681   0.1291   0.0973   0.2708   0.0953   3.3591   1.1734   4.8317   1.0182 -1.472605 1.553535 
1 1 1   14   36   34 o   2.6871   0.7788   0.0498   0.0670   0.0354   0.0936   0.0649   0.0958   2.5702   1.0783   2.8040   1.1241 -0.2337892 1.557641 
1 1 1   14   36   35 o   2.3500   0.7200   0.0084   0.0630  -0.0123   0.0912   0.0274   0.0872   2.2459   1.0003   2.4540   1.0358 -0.2081294 1.439962 
1 1 1   14   36   36 o   2.9823   0.7357   0.0925   0.0558   0.1344   0.0799   0.0527   0.0780   3.3988   1.0612   2.5657   1.0193 0.8331418 1.471427 
1 1 1   14   36   37 o   2.4770   0.7004   0.0462   0.0526   0.0391   0.0757   0.0529   0.0732   2.4283   0.9887   2.5257   0.9924 -0.9746885E-01 1.400874 
1 1 1   14   36   38 o   2.3419   0.6738   0.0334   0.0499   0.0532   0.0723   0.0154   0.0689   2.5215   0.9874   2.1623   0.9169 0.3592043 1.347512 
1 1 1   14   36   39 o   4.1628   0.5596   0.1915   0.0449   0.1968   0.0644   0.1866   0.0626   4.2189   0.7927   4.1068   0.7899 0.1120539 1.119104 
1 1 1   14   36   40 o   4.3665   0.5004   0.2076   0.0419   0.1686   0.0600   0.2447   0.0586   3.8952   0.7971   4.8379   0.6051 -0.9427059 1.000742 
1 1 1   14   36   41 o   1.9487   0.5892  -0.0012   0.0425  -0.0368   0.0603   0.0339   0.0599   1.6801   0.7737   2.2172   0.8887 -0.5370842 1.178310 
1 1 1   14   36   42 f   2.1149   0.6087   0.0225   0.0413   0.0471   0.0597  -0.0001   0.0572   2.3478   0.9020   1.8819   0.8175 0.4659092 1.217371 
1 1 1   14   37    0 o   12.268   0.5912   1.5565   0.2032   1.5565   0.2032   1.5565   0.2032   12.268   0.8361   12.268   0.8361 0.000000 0.000000 
1 1 1   14   37    1 o   7.9395   0.8827   0.6890   0.1400   0.6533   0.1979   0.7247   0.1981   7.7152   1.2825   8.1638   1.2133 -0.4485741 1.765473 
1 1 1   14   37    2 o   6.0025   1.1269   0.4271   0.1398   0.3272   0.1937   0.5358   0.2020   5.2474   1.6546   6.7575   1.5302 -1.510033 2.253710 
1 1 1   14   37    3 o   5.0471   1.1482   0.2889   0.1390   0.1605   0.1950   0.4219   0.1983   4.1627   1.6232   5.9316   1.6245 -1.768920 2.296469 
1 1 1   14   37    4 o   3.4616   1.0673   0.0166   0.1389   0.0089   0.1946   0.0246   0.1983   3.4160   1.4958   3.5073   1.5228 -0.9128332E-01 2.134577 
1 1 1   14   37    5 o   3.0344   0.9929  -0.1260   0.1446  -0.2216   0.2071  -0.0350   0.2020   2.7739   1.3268   3.2949   1.4774 -0.5210581 1.985780 
1 1 1   14   37    6 o   3.2647   1.0594  -0.0919   0.1573  -0.1335   0.2189  -0.0475   0.2261   3.1032   1.4461   3.4262   1.5485 -0.3229880 2.118730 
1 1 1   14   37    7 o   4.6205   1.2549   0.2194   0.1680   0.1145   0.2580   0.2967   0.2214   4.2165   1.7805   5.0245   1.7687 -0.8080363 2.509713 
1 1 1   14   37    8 o   3.4555   1.0875  -0.0314   0.1552   0.0704   0.2156  -0.1409   0.2236   3.8003   1.6173   3.1107   1.4542 0.6895835 2.174941 
1 1 1   14   37    9 o   7.4583   1.0381   0.6521   0.1497   0.7069   0.1986   0.5801   0.2277   8.0157   1.2390   6.9008   1.6659 1.114866 2.076146 
1 1 1   14   37   10 f   5.5713   1.2244   0.3813   0.1490   0.3700   0.1936   0.3979   0.2333   5.5120   1.6381   5.6306   1.8201 -0.1186008 2.448708 
1 1 1   14   37   11 o   8.4980   0.7961   0.7830   0.1350   0.7497   0.1841   0.8218   0.1986   8.3143   1.1073   8.6818   1.1440 -0.3675051 1.592136 
1 1 1   14   37   12 o   12.276   0.5365   1.5717   0.1315   1.6425   0.1836   1.4972   0.1884   12.578   0.7297   11.973   0.7867 0.6050167 1.072976 
1 1 1   14   37   13 o   5.0329   1.1079   0.3080   0.1235   0.3265   0.1755   0.2898   0.1738   5.1714   1.5640   4.8943   1.5697 0.2771077 2.215859 
1 1 1   14   37   14 o   5.8247   0.9908   0.4073   0.1148   0.4707   0.1602   0.3404   0.1647   6.3630   1.3037   5.2863   1.4923 1.076681 1.981541 
1 1 1   14   37   15 o   7.0765   0.8154   0.5650   0.1116   0.6403   0.1567   0.4875   0.1589   7.6730   1.0211   6.4800   1.2716 1.192991 1.630816 
1 1 1   14   37   16 o   7.8419   0.6809   0.6663   0.1067   0.6792   0.1494   0.6529   0.1524   7.9322   0.9420   7.7516   0.9833 0.1806445 1.361705 
1 1 1   14   37   17 o   5.0295   0.9691   0.3066   0.1038   0.2075   0.1437   0.4148   0.1501   4.1695   1.4293   5.8894   1.3090 -1.719882 1.938106 
1 1 1   14   37   18 f   2.9912   0.9232   0.0234   0.1041   0.0272   0.1486   0.0197   0.1459   3.0196   1.3148   2.9629   1.2962 0.5665016E-01 1.846336 
1 1 1   14   37   19 o   4.3966   0.9483   0.2394   0.0968   0.3267   0.1336   0.1431   0.1403   5.1651   1.2948   3.6281   1.3858 1.537085 1.896557 
1 1 1   14   37   20 o   5.4655   0.8665   0.3654   0.0957   0.4660   0.1333   0.2586   0.1374   6.4264   1.0374   4.5046   1.3882 1.921868 1.732978 
1 1 1   14   37   21 o   3.3727   0.9567   0.1123   0.0982   0.1245   0.1289   0.0955   0.1515   3.4142   1.3222   3.3312   1.3832 0.8294177E-01 1.913479 
1 1 1   14   37   22 o   2.9392   0.8539   0.0342   0.0893   0.1453   0.1238  -0.0860   0.1288   3.5564   1.3152   2.3219   1.0893 1.234503 1.707769 
1 1 1   14   37   23 o   4.4534   0.9070   0.2479   0.0852   0.2553   0.1183   0.2400   0.1227   4.5346   1.2600   4.3723   1.3050 0.1622787 1.813972 
1 1 1   14   37   24 o   4.7225   0.8408   0.2745   0.0812   0.3430   0.1132   0.2019   0.1166   5.4087   1.0848   4.0363   1.2848 1.372332 1.681519 
1 1 1   14   37   25 o   2.9898   0.8499   0.0769   0.0779   0.0621   0.1100   0.0917   0.1103   2.8842   1.1861   3.0954   1.2176 -0.2112312 1.699783 
1 1 1   14   37   26 o   2.6337   0.7923   0.0207   0.0754  -0.0338   0.1062   0.0762   0.1072   2.3027   1.0478   2.9647   1.1888 -0.6620038 1.584676 
1 1 1   14   37   27 o   4.9774   0.7964   0.2948   0.0776   0.3189   0.1119   0.2724   0.1076   5.1893   1.1101   4.7654   1.1422 0.4239831 1.592816 
1 1 1   14   37   28 o   2.7149   0.8311   0.0255   0.0814   0.0326   0.1301   0.0209   0.1043   2.8550   1.2365   2.5748   1.1109 0.2801440 1.662208 
1 1 1   14   37   29 o   2.7567   0.8040   0.0493   0.0728   0.0157   0.1039   0.0817   0.1020   2.5406   1.1028   2.9728   1.1703 -0.4322257 1.607993 
1 1 1   14   37   30 o   2.7117   0.7758   0.0429   0.0690  -0.0202   0.0977   0.1055   0.0974   2.2764   1.0239   3.1470   1.1657 -0.8706114 1.551541 
1 1 1   14   37   31 f   3.3306   0.7929   0.1216   0.0695   0.1936   0.0932   0.0313   0.1044   4.0222   1.1184   2.6390   1.1242 1.383247 1.585798 
1 1 1   14   37   32 o   2.1274   0.6759  -0.0219   0.0605  -0.0059   0.0841  -0.0391   0.0871   2.2017   0.9726   2.0531   0.9387 0.1485510 1.351768 
1 1 1   14   37   33 o   3.6596   0.7151   0.1562   0.0542   0.1661   0.0769   0.1464   0.0763   3.7762   1.0015   3.5431   1.0211 0.2330999 1.430230 
1 1 1   14   37   34 o   2.6696   0.7041   0.0601   0.0533   0.1103   0.0768   0.0135   0.0740   3.1292   1.0446   2.2100   0.9442 0.9191971 1.408113 
1 1 1   14   37   35 o   2.3554   0.6732   0.0376   0.0492   0.0275   0.0710   0.0469   0.0682   2.2855   0.9479   2.4253   0.9562 -0.1397552 1.346391 
1 1 1   14   37   36 o   2.1534   0.6427   0.0170   0.0475   0.0160   0.0683   0.0178   0.0661   2.1593   0.9140   2.1475   0.9037 0.1178670E-01 1.285309 
1 1 1   14   37   37 o   2.1981   0.6378   0.0271   0.0450   0.0347   0.0641   0.0196   0.0631   2.2710   0.9156   2.1252   0.8881 0.1457553 1.275541 
1 1 1   14   37   38 o   4.0123   0.5226   0.1744   0.0409   0.2032   0.0589   0.1477   0.0567   4.3865   0.6716   3.6380   0.8010 0.7484901 1.045300 
1 1 1   14   37   39 o   1.6400   0.5347  -0.0367   0.0408  -0.0274   0.0579  -0.0460   0.0576   1.6982   0.7730   1.5818   0.7389 0.1164600 1.069319 
1 1 1   14   38    0 o   3.7667   1.2782   0.2351   0.1559   0.2351   0.1559   0.2351   0.1559   3.7667   1.8076   3.7667   1.8076 0.000000 0.000000 
1 1 1   14   38    1 o   4.0301   1.0150   0.1695   0.1106   0.0596   0.1570   0.2774   0.1557   3.2941   1.3900   4.7660   1.4795 -1.471971 2.030028 
1 1 1   14   38    2 o   2.9961   0.9403  -0.0113   0.1135  -0.0534   0.1591   0.0323   0.1619   2.8019   1.2770   3.1903   1.3805 -0.3884146 1.880587 
1 1 1   14   38    3 o   8.1760   0.6780   0.7217   0.1108   0.7499   0.1578   0.6942   0.1556   8.3419   0.9459   8.0101   0.9715 0.3318071 1.355904 
1 1 1   14   38    4 o   4.5030   1.0353   0.2412   0.1098   0.1687   0.1536   0.3171   0.1571   3.9317   1.4626   5.0743   1.4658 -1.142555 2.070691 
1 1 1   14   38    5 o   7.8237   0.7016   0.6689   0.1091   0.7382   0.1529   0.5971   0.1557   8.2809   0.9230   7.3665   1.0568 0.9143834 1.403137 
1 1 1   14   38    6 o   4.2707   1.0163   0.2146   0.1062   0.2848   0.1493   0.1427   0.1511   4.8121   1.4402   3.7292   1.4343 1.082887 2.032608 
1 1 1   14   38    7 o   3.2979   0.9656   0.0720   0.1055   0.1195   0.1488   0.0239   0.1495   3.5627   1.4101   3.0331   1.3197 0.5295391 1.931284 
1 1 1   14   38    8 o   4.8865   1.0432   0.3000   0.1106   0.2843   0.1608   0.3141   0.1523   4.7519   1.5087   5.0211   1.4411 -0.2692099 2.086411 
1 1 1   14   38    9 o   6.1787   0.8391   0.4401   0.1007   0.3096   0.1373   0.5916   0.1480   5.0326   1.3402   7.3248   1.0101 -2.292229 1.678228 
1 1 1   14   38   10 o   2.7515   0.8746  -0.0362   0.1041   0.0407   0.1445  -0.1191   0.1501   3.0519   1.3121   2.4511   1.1566 0.6007504 1.749110 
1 1 1   14   38   11 o   4.4085   1.0833   0.2491   0.1176   0.2738   0.1530   0.2135   0.1838   4.6303   1.4719   4.1867   1.5899 0.4435844 2.166645 
1 1 1   14   38   12 f   3.2667   0.9717   0.0685   0.1095   0.0133   0.1521   0.1279   0.1578   2.9514   1.3054   3.5820   1.4398 -0.6305571 1.943480 
1 1 1   14   38   13 o   5.1725   0.9762   0.3362   0.1053   0.2448   0.1435   0.4429   0.1550   4.3712   1.4280   5.9738   1.3314 -1.602618 1.952327 
1 1 1   14   38   14 o   2.4542   0.8256  -0.1431   0.1110  -0.2171   0.1499  -0.0534   0.1650   2.1521   1.0515   2.7563   1.2732 -0.6042387 1.651248 
1 1 1   14   38   15 o   3.2667   0.9438   0.0842   0.1015   0.1566   0.1431   0.0111   0.1438   3.6808   1.4015   2.8526   1.2645 0.8281913 1.887663 
1 1 1   14   38   16 f   7.5399   0.6340   0.6255   0.0956   0.6206   0.1349   0.6304   0.1355   7.5091   0.8982   7.5707   0.8952 -0.6157398E-01 1.268088 
1 1 1   14   38   17 o   4.5116   0.9640   0.2600   0.0944   0.2445   0.1330   0.2758   0.1339   4.3747   1.3695   4.6486   1.3570 -0.2739000 1.927939 
1 1 1   14   38   18 o   3.3597   0.9579   0.1059   0.1016   0.0455   0.1540   0.1524   0.1353   3.0842   1.3406   3.6352   1.3687 -0.5510149 1.915864 
1 1 1   14   38   19 o   3.4806   0.8941   0.1357   0.0822   0.1795   0.1158   0.0914   0.1167   3.8337   1.2832   3.1276   1.2454 0.7060826 1.788136 
1 1 1   14   38   20 o   6.9173   0.5595   0.5184   0.0762   0.4158   0.1068   0.6249   0.1088   6.1667   0.8656   7.6678   0.7093 -1.501117 1.119064 
1 1 1   14   38   21 o   3.8837   0.9078   0.1871   0.0829   0.2105   0.1066   0.1513   0.1318   4.1480   1.2103   3.6193   1.3533 0.5286644 1.815503 
1 1 1   14   38   22 o   5.0608   0.7362   0.2983   0.0721   0.2826   0.1022   0.3138   0.1016   4.9030   1.0720   5.2185   1.0092 -0.3155766 1.472303 
1 1 1   14   38   23 o   6.5695   0.5756   0.4671   0.0753   0.5264   0.1080   0.4112   0.1049   6.9997   0.7718   6.1393   0.8543 0.8604631 1.151294 
1 1 1   14   38   24 o   3.4932   0.8606   0.1417   0.0740   0.1539   0.1065   0.1304   0.1028   3.6025   1.2303   3.3840   1.2038 0.2184916 1.721297 
1 1 1   14   38   25 o   2.4744   0.7655   0.0046   0.0728  -0.0266   0.1049   0.0337   0.1012   2.3224   1.0518   2.6265   1.1124 -0.3040733 1.530950 
1 1 1   14   38   26 o   4.0871   0.7876   0.1981   0.0678   0.2567   0.0980   0.1444   0.0939   4.6689   1.0712   3.5052   1.1550 1.163672 1.575275 
1 1 1   14   38   27 o   4.3523   0.8105   0.2189   0.0706   0.2840   0.1138   0.1782   0.0900   4.8387   1.1841   3.8659   1.1072 0.9727962 1.621069 
1 1 1   14   38   28 o   3.4042   0.7696   0.1338   0.0601   0.1631   0.0854   0.1050   0.0847   3.7141   1.0833   3.0942   1.0935 0.6198628 1.539246 
1 1 1   14   38   29 o   3.2751   0.7417   0.1213   0.0561   0.1556   0.0807   0.0891   0.0781   3.6407   1.0500   2.9096   1.0479 0.7311621 1.483427 
1 1 1   14   38   30 o   4.2019   0.6891   0.2075   0.0567   0.2309   0.0751   0.1765   0.0864   4.5440   0.8582   3.8599   1.0782 0.6841085 1.378101 
1 1 1   14   38   31 o   2.3281   0.6642   0.0231   0.0508   0.0769   0.0731  -0.0273   0.0707   2.7596   1.0118   1.8965   0.8609 0.8631787 1.328464 
1 1 1   14   38   32 o   2.2813   0.6620   0.0240   0.0499   0.0589   0.0715  -0.0090   0.0695   2.5673   0.9868   1.9954   0.8826 0.5718820 1.323912 
1 1 1   14   38   33 o   2.5201   0.6641   0.0557   0.0463   0.0881   0.0663   0.0249   0.0647   2.8499   0.9710   2.1903   0.9061 0.6595318 1.328115 
1 1 1   14   38   34 o   2.5927   0.6554   0.0661   0.0438   0.0897   0.0630   0.0441   0.0609   2.8570   0.9461   2.3285   0.9071 0.5284927 1.310739 
1 1 1   14   38   35 o   2.4318   0.6399   0.0547   0.0419   0.0665   0.0598   0.0433   0.0588   2.5649   0.9174   2.2987   0.8923 0.2662098 1.279774 
1 1 1   14   38   36 o   2.2208   0.5851   0.0282   0.0399  -0.0309   0.0570   0.0851   0.0559   1.6610   0.7594   2.7806   0.8903 -1.119563 1.170227 
1 1 1   14   39    0 o   2.4337   1.0404   0.0858   0.1286   0.0858   0.1286   0.0858   0.1286   2.4337   1.4714   2.4337   1.4714 0.000000 0.000000 
1 1 1   14   39    1 o   4.5819   0.9302   0.2652   0.0904   0.2287   0.1286   0.3010   0.1272   4.2492   1.3492   4.9145   1.2809 -0.6653342 1.860438 
1 1 1   14   39    2 o   2.5228   0.8151  -0.0402   0.0924  -0.0079   0.1294  -0.0739   0.1320   2.6478   1.1851   2.3977   1.1195 0.2501009 1.630231 
1 1 1   14   39    3 o   3.7649   0.9514   0.1694   0.0913   0.1392   0.1275   0.2011   0.1307   3.5189   1.3278   4.0108   1.3628 -0.4919412 1.902704 
1 1 1   14   39    4 o   4.7933   0.9183   0.2888   0.0904   0.3065   0.1257   0.2698   0.1303   4.9752   1.2607   4.6113   1.3356 0.3638101 1.836656 
1 1 1   14   39    5 o   3.6511   0.9381   0.1566   0.0894   0.1809   0.1246   0.1309   0.1283   3.8441   1.3295   3.4581   1.3238 0.3859649 1.876193 
1 1 1   14   39    6 o   3.0875   0.8847   0.0683   0.0895   0.1442   0.1259  -0.0090   0.1271   3.5527   1.3238   2.6223   1.1740 0.9303751 1.769368 
1 1 1   14   39    7 o   3.1902   0.9031   0.0948   0.0876   0.0799   0.1237   0.1098   0.1240   3.0888   1.2619   3.2916   1.2921 -0.2027607 1.806117 
1 1 1   14   39    8 o   2.7291   0.8451   0.0173   0.0878   0.0160   0.1246   0.0185   0.1239   2.7256   1.1952   2.7326   1.1950 -0.6936073E-02 1.690120 
1 1 1   14   39    9 o   2.5213   0.8023  -0.0204   0.0855  -0.0452   0.1199   0.0053   0.1220   2.3940   1.0975   2.6487   1.1706 -0.2547183 1.604672 
1 1 1   14   39   10 o   2.5669   0.8076  -0.0125   0.0851  -0.0635   0.1206   0.0379   0.1201   2.3260   1.0799   2.8077   1.2012 -0.4816878 1.615264 
1 1 1   14   39   11 o   6.8031   0.5987   0.5048   0.0813   0.5221   0.1136   0.4865   0.1166   6.9419   0.8180   6.6642   0.8745 0.2776923 1.197431 
1 1 1   14   39   12 o   5.8942   0.7117   0.3908   0.0818   0.3430   0.1097   0.4504   0.1226   5.4354   1.0467   6.3530   0.9646 -0.9175825 1.423400 
1 1 1   14   39   13 o   2.7915   0.8292   0.0422   0.0793   0.0061   0.1108   0.0801   0.1137   2.5520   1.1229   3.0310   1.2205 -0.4790931 1.658443 
1 1 1   14   39   14 o   3.8192   0.8753   0.1768   0.0768   0.1552   0.1082   0.1987   0.1090   3.6153   1.2399   4.0232   1.2359 -0.4079044 1.750621 
1 1 1   14   39   15 o   2.9445   0.8335   0.0714   0.0757   0.0375   0.1064   0.1060   0.1076   2.6959   1.1413   3.1931   1.2152 -0.4972875 1.667092 
1 1 1   14   39   16 o   2.5786   0.7977  -0.0093   0.0822  -0.0868   0.1160   0.0686   0.1164   2.1861   1.0273   2.9711   1.2207 -0.7849531 1.595469 
1 1 1   14   39   17 o   6.6824   0.5804   0.4840   0.0775   0.4552   0.1086   0.5137   0.1105   6.4686   0.8398   6.8963   0.8015 -0.4277797 1.160896 
1 1 1   14   39   18 o   3.1934   0.8573   0.0786   0.0825   0.1926   0.1222  -0.0167   0.1118   3.9450   1.3179   2.4418   1.0969 1.503219 1.714658 
1 1 1   14   39   19 o   2.6247   0.8193  -0.0031   0.0860  -0.0541   0.1219   0.0474   0.1214   2.3767   1.0966   2.8727   1.2176 -0.4959643 1.638577 
1 1 1   14   39   20 o   2.9317   0.8464   0.0517   0.0845   0.1279   0.1142  -0.0405   0.1256   3.3934   1.2615   2.4701   1.1287 0.9232187 1.692726 
1 1 1   14   39   21 o   4.1737   0.9830   0.1622   0.0992   0.0504   0.1200   0.4036   0.1764   2.8814   1.2155   5.4661   1.5452 -2.584698 1.966033 
1 1 1   14   39   22 o   4.9248   0.7517   0.2852   0.0738   0.3637   0.1040   0.2055   0.1047   5.7445   0.9051   4.1051   1.2004 1.639467 1.503353 
1 1 1   14   39   23 o   3.3908   0.8254   0.1232   0.0722   0.1971   0.1038   0.0540   0.1004   4.0236   1.2002   2.7580   1.1334 1.265575 1.650829 
1 1 1   14   39   24 o   3.5544   0.7826   0.1434   0.0626   0.1963   0.0947   0.1023   0.0834   4.0457   1.1285   3.0630   1.0847 0.9827449 1.565274 
1 1 1   14   39   25 f   3.4163   0.7440   0.1359   0.0558   0.1310   0.0803   0.1404   0.0776   3.3612   1.0661   3.4714   1.0380 -0.1101680 1.487905 
1 1 1   14   39   26 o   2.3780   0.7219   0.0172   0.0611  -0.0046   0.0990   0.0305   0.0776   2.3764   1.0519   2.3796   0.9890 -0.3241301E-02 1.443835 
1 1 1   14   39   27 o   3.9168   0.6505   0.1762   0.0510   0.2279   0.0726   0.1260   0.0716   4.5258   0.8335   3.3078   0.9989 1.217975 1.300952 
1 1 1   14   39   28 o   5.7578   0.4241   0.3499   0.0483   0.3065   0.0704   0.3884   0.0663   5.3947   0.6528   6.1208   0.5416 -0.7260923 0.8481832 
1 1 1   14   39   29 o   2.3343   0.6871   0.0241   0.0545   0.0536   0.0743  -0.0102   0.0801   2.5418   0.9995   2.1267   0.9432 0.4150636 1.374272 
1 1 1   14   39   30 o   2.3296   0.6589   0.0295   0.0487   0.0729   0.0703  -0.0104   0.0675   2.7019   0.9923   1.9574   0.8672 0.7445337 1.317835 
1 1 1   14   39   31 o   3.0506   0.6580   0.1031   0.0453   0.1388   0.0649   0.0692   0.0632   3.4830   0.9183   2.6181   0.9427 0.8649192 1.316064 
1 1 1   14   39   32 o   2.4458   0.6308   0.0478   0.0437  -0.0015   0.0616   0.0978   0.0621   1.9358   0.8447   2.9557   0.9371 -1.019851 1.261570 
1 1 1   14   40    0 o   2.4821   0.9978   0.0996   0.1074   0.0996   0.1074   0.0996   0.1074   2.4821   1.4111   2.4821   1.4111 0.000000 0.000000 
1 1 1   14   40    1 o   2.5004   0.7779   0.0031   0.0757  -0.0128   0.1081   0.0184   0.1061   2.4244   1.0840   2.5765   1.1161 -0.1520956 1.555900 
1 1 1   14   40    2 o   6.0031   0.6672   0.4124   0.0747   0.5480   0.1060   0.2787   0.1053   7.1618   0.7403   4.8445   1.1102 2.317242 1.334365 
1 1 1   14   40    3 o   3.1090   0.8502   0.0950   0.0755   0.1149   0.1071   0.0753   0.1065   3.2646   1.2199   2.9534   1.1846 0.3112071 1.700412 
1 1 1   14   40    4 f   3.3194   0.8488   0.1118   0.0769   0.0398   0.1071   0.1885   0.1105   2.7164   1.1472   3.9224   1.2514 -1.206008 1.697675 
1 1 1   14   40    5 o   3.2041   0.8690   0.1058   0.0782   0.1123   0.1102   0.0992   0.1109   3.2543   1.2326   3.1539   1.2255 0.1003587 1.738090 
1 1 1   14   40    6 o   2.6363   0.8033   0.0194   0.0780  -0.0194   0.1109   0.0575   0.1098   2.4200   1.0896   2.8527   1.1806 -0.4326625 1.606568 
1 1 1   14   40    7 o   7.3384   0.5177   0.5754   0.0757   0.6380   0.1075   0.5140   0.1065   7.7585   0.6926   6.9183   0.7698 0.8402085 1.035478 
1 1 1   14   40    8 o   6.6376   0.5603   0.4775   0.0739   0.5177   0.1024   0.4338   0.1067   6.9643   0.7353   6.3110   0.8456 0.6533208 1.120522 
1 1 1   14   40    9 o   2.4890   0.7834  -0.0128   0.0805  -0.0730   0.1222   0.0333   0.1070   2.3039   1.0763   2.6741   1.1386 -0.3701260 1.566781 
1 1 1   14   40   10 o   2.6842   0.7959   0.0259   0.0756   0.0934   0.1077  -0.0398   0.1062   3.0938   1.2062   2.2745   1.0386 0.8193605 1.591743 
1 1 1   14   40   11 o   2.7604   0.8021   0.0447   0.0737  -0.0065   0.1035   0.0973   0.1049   2.4114   1.0703   3.1095   1.1951 -0.6980524 1.604295 
1 1 1   14   40   12 o   2.8984   0.8345   0.0664   0.0764   0.0826   0.1030   0.0465   0.1138   2.9859   1.1759   2.8109   1.1845 0.1750598 1.669083 
1 1 1   14   40   13 o   5.4674   0.6664   0.3383   0.0704   0.3751   0.0973   0.2977   0.1020   5.8788   0.8278   5.0560   1.0446 0.8227987 1.332862 
1 1 1   14   40   14 o   3.8457   0.8653   0.1797   0.0752   0.1629   0.1076   0.1959   0.1052   3.6850   1.2365   4.0064   1.2108 -0.3213668 1.730607 
1 1 1   14   40   15 o   3.3184   0.8238   0.1054   0.0762   0.0032   0.1072   0.2096   0.1082   2.5026   1.1029   4.1343   1.2240 -1.631778 1.647543 
1 1 1   14   40   16 o   3.2404   0.8521   0.1133   0.0737   0.1098   0.1057   0.1166   0.1029   3.2171   1.2101   3.2637   1.2000 -0.4657388E-01 1.704197 
1 1 1   14   40   17 o   2.9431   0.8389   0.0719   0.0758   0.0887   0.1121   0.0577   0.1028   3.0836   1.2229   2.8025   1.1487 0.2810674 1.677785 
1 1 1   14   40   18 o   3.3934   0.7696   0.1205   0.0687   0.0120   0.0988   0.2222   0.0956   2.4687   1.0733   4.3181   1.1033 -1.849378 1.539282 
1 1 1   14   40   19 o   2.2395   0.7135  -0.0304   0.0687  -0.0732   0.0969   0.0128   0.0974   2.0191   0.9469   2.4599   1.0676 -0.4408486 1.426965 
1 1 1   14   40   20 o   2.4350   0.7252   0.0220   0.0614   0.0570   0.0878  -0.0116   0.0859   2.6814   1.0755   2.1886   0.9730 0.4927876 1.450328 
1 1 1   14   40   21 o   2.8601   0.7588   0.0747   0.0622   0.1233   0.0854   0.0197   0.0908   3.2827   1.1016   2.4375   1.0439 0.8452091 1.517624 
1 1 1   14   40   22 o   2.7776   0.7941   0.0585   0.0695   0.0854   0.0947   0.0272   0.1023   2.9595   1.1363   2.5958   1.1097 0.3637035 1.588256 
1 1 1   14   40   23 o   2.4490   0.7505   0.0102   0.0685  -0.0135   0.0956   0.0352   0.0981   2.2889   1.0216   2.6091   1.0997 -0.3201950 1.500976 
1 1 1   14   40   24 o   1.8961   0.6380  -0.1031   0.0671  -0.0572   0.0950  -0.1488   0.0948   2.0658   0.9588   1.7263   0.8421 0.3394859 1.276083 
1 1 1   14   40   25 o   2.7810   0.8070   0.0475   0.0739   0.0977   0.1060   0.0002   0.1030   3.1182   1.2009   2.4438   1.0784 0.6744540 1.614002 
1 1 1   14   40   26 f   2.9182   0.7617   0.0872   0.0591   0.0991   0.0828   0.0747   0.0844   3.0299   1.0803   2.8065   1.0741 0.2234128 1.523441 
1 1 1   14   40   27 o   2.5737   0.6833   0.0233   0.0578   0.1327   0.0818  -0.0859   0.0817   3.3804   1.0763   1.7670   0.8423 1.613460 1.366685 
1 1 1   14   40   28 o   2.8027   0.7283   0.0784   0.0551   0.1041   0.0740   0.0465   0.0823   3.0545   1.0259   2.5509   1.0339 0.5036514 1.456537 
1 1 1   14   40   29 o   2.3902   0.7349  -0.0252   0.0681  -0.0963   0.0888   0.0761   0.1060   1.8244   0.8717   2.9561   1.1834 -1.131746 1.469801 
1 1 1   14   41    0 o   3.0281   1.0076   0.1493   0.0964   0.1493   0.0964   0.1493   0.0964   3.0281   1.4250   3.0281   1.4250 0.000000 0.000000 
1 1 1   14   41    1 f   2.8788   0.8149   0.0695   0.0714   0.0862   0.1011   0.0530   0.1010   3.0021   1.1691   2.7555   1.1354 0.2466829 1.629708 
1 1 1   14   41    2 o   3.6316   0.8400   0.1564   0.0705   0.1365   0.0981   0.1776   0.1015   3.4319   1.1803   3.8313   1.1956 -0.3994288 1.680057 
1 1 1   14   41    3 o   2.9122   0.8144   0.0760   0.0701   0.0784   0.0989   0.0736   0.0995   2.9286   1.1525   2.8959   1.1511 0.3275537E-01 1.628878 
1 1 1   14   41    4 o   3.6878   0.8409   0.1627   0.0706   0.1527   0.0993   0.1730   0.1004   3.5882   1.1879   3.7874   1.1906 -0.1991453 1.681791 
1 1 1   14   41    5 o   3.3491   0.7975   0.1182   0.0697   0.2022   0.0985   0.0338   0.0988   4.0924   1.1538   2.6058   1.1011 1.486661 1.594945 
1 1 1   14   41    6 o   3.4479   0.8314   0.1382   0.0690   0.1507   0.0970   0.1253   0.0982   3.5688   1.1741   3.3269   1.1775 0.2418866 1.662842 
1 1 1   14   41    7 o   3.7308   0.7864   0.1619   0.0674   0.0896   0.0947   0.2362   0.0959   2.9961   1.1402   4.4655   1.0832 -1.469470 1.572734 
1 1 1   14   41    8 o   8.6286   0.4211   0.7626   0.0701   0.8348   0.1175   0.7226   0.0874   8.8981   0.6602   8.3592   0.5229 0.5388756 0.8421949 
1 1 1   14   41    9 o   3.7837   0.8425   0.1731   0.0716   0.1904   0.0981   0.1532   0.1048   3.9720   1.1617   3.5954   1.2207 0.3766775 1.685062 
1 1 1   14   41   10 o   4.9159   0.7737   0.2903   0.0757   0.2225   0.1134   0.3446   0.1016   4.2422   1.2521   5.5895   0.9091 -1.347350 1.547352 
1 1 1   14   41   11 o   2.3865   0.7526  -0.0162   0.0740   0.0205   0.1047  -0.0529   0.1045   2.5760   1.1122   2.1971   1.0143 0.3788893 1.505274 
1 1 1   14   41   12 o   2.6479   0.8060   0.0129   0.0794   0.0724   0.1154  -0.0406   0.1095   2.9885   1.2195   2.3073   1.0541 0.6811671 1.611956 
1 1 1   14   41   13 o   3.0224   0.8314   0.0746   0.0737   0.0252   0.0968   0.1427   0.1136   2.5312   1.0805   3.5136   1.2640 -0.9823980 1.662855 
1 1 1   14   41   14 o   2.7120   0.7574   0.0570   0.0625   0.0176   0.0886   0.0961   0.0882   2.4010   1.0298   3.0230   1.1109 -0.6219988 1.514796 
1 1 1   14   41   15 o   2.2839   0.6996   0.0083   0.0590   0.0001   0.0838   0.0163   0.0831   2.2349   0.9800   2.3329   0.9986 -0.9799528E-01 1.399145 
1 1 1   14   41   16 o   2.1728   0.6650   0.0062   0.0532   0.0009   0.0751   0.0114   0.0753   2.1351   0.9322   2.2104   0.9487 -0.7521534E-01 1.330057 
1 1 1   14   41   17 o   2.5580   0.7000   0.0543   0.0527   0.0198   0.0784   0.0827   0.0712   2.3063   0.9781   2.8098   1.0016 -0.5035620 1.399967 
1 1 1   14   41   18 o   5.4524   0.4395   0.3148   0.0474   0.2785   0.0695   0.3463   0.0647   5.1323   0.6773   5.7725   0.5601 -0.6401849 0.8789089 
1 1 1   14   41   19 o   2.3211   0.6647   0.0357   0.0480   0.0385   0.0687   0.0329   0.0672   2.3542   0.9484   2.2880   0.9317 0.6614137E-01 1.329456 
1 1 1   14   41   20 o   2.3400   0.6613   0.0309   0.0484  -0.0050   0.0660   0.0728   0.0713   1.9734   0.8675   2.7066   0.9983 -0.7332028 1.322597 
1 1 1   14   41   21 o   2.1822   0.6437   0.0211   0.0471   0.0348   0.0646   0.0054   0.0689   2.2776   0.9190   2.0868   0.9016 0.1908622 1.287420 
1 1 1   14   41   22 o   1.9576   0.5829  -0.0172   0.0443  -0.0912   0.0631   0.0549   0.0623   1.4609   0.7064   2.4543   0.9273 -0.9933785 1.165713 
1 1 1   14   41   23 o   2.4363   0.6399   0.0542   0.0421   0.0726   0.0604   0.0368   0.0587   2.6398   0.9242   2.2328   0.8853 0.4070103 1.279781 
1 1 1   14   41   24 o   2.4974   0.6651   0.0574   0.0449   0.0601   0.0683   0.0554   0.0597   2.5559   0.9695   2.4388   0.9108 0.1171353 1.330179 
1 1 1   14   42    0 o   3.1939   0.8562   0.1463   0.0723   0.1463   0.0723   0.1463   0.0723   3.1939   1.2109   3.1939   1.2109 0.000000 0.000000 
1 1 1   14   42    1 o   3.5195   0.6744   0.1429   0.0503   0.1876   0.0709   0.0975   0.0715   4.0654   0.8960   2.9736   1.0082 1.091818 1.348786 
1 1 1   14   42    2 o   3.3472   0.6962   0.1290   0.0508   0.1593   0.0712   0.0975   0.0725   3.7170   0.9531   2.9774   1.0152 0.7396548 1.392482 
1 1 1   14   42    3 o   4.3952   0.5891   0.2150   0.0499   0.2031   0.0697   0.2275   0.0714   4.2608   0.8482   4.5296   0.8177 -0.2688079 1.178193 
1 1 1   14   42    4 o   4.9623   0.5228   0.2631   0.0518   0.2637   0.0709   0.2624   0.0758   4.9800   0.7115   4.9445   0.7663 0.3552437E-01 1.045664 
1 1 1   14   42    5 o   3.3113   0.7298   0.1240   0.0561   0.0756   0.0793   0.1722   0.0792   2.7845   1.0480   3.8382   1.0160 -1.053644 1.459645 
1 1 1   14   42    6 o   5.4380   0.4865   0.3142   0.0520   0.3862   0.0749   0.2471   0.0723   6.0723   0.6168   4.8037   0.7524 1.268578 0.9729120 
1 1 1   14   42    7 o   2.2052   0.6831  -0.0113   0.0597  -0.0624   0.0853   0.0376   0.0835   1.9173   0.8971   2.4931   1.0304 -0.5758841 1.366206 
1 1 1   14   42    8 o   2.1567   0.6637  -0.0035   0.0548  -0.0362   0.0772   0.0296   0.0778   1.9383   0.8853   2.3751   0.9890 -0.4367747 1.327363 
1 1 1   14   42    9 o   2.2435   0.6777   0.0145   0.0539   0.0122   0.0755   0.0168   0.0770   2.2187   0.9511   2.2683   0.9658 -0.4955792E-01 1.355488 
1 1 1   14   42   10 o   3.9835   0.6478   0.1812   0.0507   0.1668   0.0714   0.1958   0.0719   3.8093   0.9414   4.1577   0.8900 -0.3483672 1.295501 
1 1 1   14   42   11 o   1.8888   0.6110  -0.0368   0.0523  -0.0663   0.0808  -0.0155   0.0686   1.8381   0.8624   1.9395   0.8657 -0.1014354 1.221991 
1 1 1   14   42   12 o   2.8029   0.6755   0.0830   0.0464   0.0569   0.0655   0.1094   0.0658   2.5011   0.9492   3.1047   0.9613 -0.6036787 1.350960 
1 1 1   14   42   13 f   1.9600   0.6100  -0.0067   0.0465  -0.0151   0.0655   0.0019   0.0661   1.8961   0.8459   2.0239   0.8790 -0.1277834 1.219907 
1 1 1   14   42   14 o   1.9047   0.5959  -0.0284   0.0484   0.0280   0.0657  -0.0951   0.0714   2.2294   0.9168   1.5800   0.7614 0.6494057 1.191787 
1 1 1   14   42   15 o   1.7710   0.5702  -0.0307   0.0448  -0.0147   0.0637  -0.0462   0.0629   1.8728   0.8350   1.6692   0.7767 0.2035651 1.140431 
1 1 1   14   42   16 o   2.3082   0.6322   0.0412   0.0424   0.0633   0.0605   0.0199   0.0595   2.5337   0.9214   2.0827   0.8659 0.4510045 1.264462 
1 1 1   14   42   17 o   2.8096   0.6262   0.0843   0.0424   0.0372   0.0613   0.1276   0.0587   2.2644   0.9022   3.3548   0.8686 -1.090389 1.252383 
1 1 1   14   42   18 f   1.8509   0.5802  -0.0143   0.0434  -0.0365   0.0615   0.0075   0.0611   1.7026   0.7829   1.9993   0.8563 -0.2967634 1.160306 
1 1 1   14   43    0 o   2.1256   0.8426   0.0704   0.0753   0.0704   0.0753   0.0704   0.0753   2.1256   1.1916   2.1256   1.1916 0.000000 0.000000 
1 1 1   14   43    1 o   2.6288   0.7040   0.0647   0.0508   0.0605   0.0750   0.0683   0.0692   2.6105   1.0089   2.6471   0.9822 -0.3666019E-01 1.408046 
1 1 1   14   43    2 o   2.8538   0.6930   0.0814   0.0517   0.0259   0.0743   0.1336   0.0720   2.3077   0.9641   3.3998   0.9958 -1.092045 1.385976 
1 1 1   14   43    3 o   2.8353   0.6608   0.0862   0.0453   0.1189   0.0633   0.0518   0.0649   3.2280   0.9293   2.4426   0.9397 0.7853470 1.321601 
1 1 1   14   43    4 o   4.6547   0.5027   0.2354   0.0439   0.1601   0.0606   0.3182   0.0636   3.7809   0.8246   5.5284   0.5750 -1.747419 1.005344 
1 1 1   14   43    5 o   2.6961   0.6692   0.0746   0.0453   0.0543   0.0635   0.0956   0.0646   2.4582   0.9343   2.9339   0.9584 -0.4757133 1.338436 
1 1 1   14   43    6 o   1.8715   0.5833  -0.0074   0.0425  -0.0100   0.0605  -0.0049   0.0598   1.8580   0.8224   1.8851   0.8274 -0.2710354E-01 1.166585 
1 1 1   14   43    7 o   2.5785   0.6415   0.0684   0.0412   0.0727   0.0582   0.0640   0.0583   2.6300   0.9086   2.5270   0.9059 0.1029973 1.283031 
1 1 1   14   43    8 o   2.1994   0.6193   0.0333   0.0413   0.0198   0.0583   0.0468   0.0585   2.0661   0.8578   2.3327   0.8934 -0.2665968 1.238526 
1 1 1   14   43    9 o   1.9921   0.6306  -0.0228   0.0526   0.0095   0.0742  -0.0556   0.0747   2.1824   0.9392   1.8018   0.8416 0.3805940 1.261166 
1 1 1   15    1    0 o  571.826   3.7662  3271.59   60.901  3271.59   60.901  3271.59   60.901  571.826   5.3262  571.826   5.3262 0.000000 0.000000 
1 1 1   15    1    1 o  259.049   1.7587  671.639   9.0406  675.162   12.072  667.139   13.642  259.826   2.3231  258.273   2.6411 1.552277 3.517376 
1 1 1   15    1    2 o  351.847   1.8815  1238.10   13.240  1233.63   18.643  1242.64   18.806  351.207   2.6541  352.488   2.6676 -1.280884 3.763001 
1 1 1   15    1    3 o  896.894   4.3923  8049.94   78.789  8058.78  111.587  8041.15  111.262  897.385   6.2174  896.403   6.2060 0.9812012 8.784675 
1 1 1   15    1    4 o  202.881   1.8581  411.657   7.5392  411.547   10.641  411.767   10.684  202.854   2.6227  202.908   2.6327 -0.5409241E-01 3.716113 
1 1 1   15    1    5 o  253.051   1.7186  640.185   8.6726  637.409   11.809  643.435   12.778  252.457   2.3389  253.646   2.5188 -1.188538 3.437252 
1 1 1   15    1    6 o  732.552   3.6108  5368.72   52.901  5357.34   74.629  5380.21   74.998  731.772   5.0992  733.331   5.1135 -1.559448 7.221507 
1 1 1   15    1    7 o  581.338   2.9055  3380.49   33.781  3373.63   47.645  3387.41   47.903  580.746   4.1021  581.931   4.1159 -1.184570 5.810976 
1 1 1   15    1    8 o  863.888   4.4247  7467.85   76.448  7483.08  108.373  7452.77  107.855  864.764   6.2661  863.013   6.2488 1.751404 8.849330 
1 1 1   15    1    9 o  284.316   1.6890  808.159   9.6016  797.223   13.393  819.724   13.773  282.338   2.3718  286.295   2.4053 -3.956299 3.377987 
1 1 1   15    1   10 o  497.828   3.0908  2478.67   30.769  2502.82   43.960  2455.48   43.081  500.204   4.3942  495.452   4.3477 4.751709 6.181541 
1 1 1   15    1   11 o  235.465   2.2067  554.763   10.346  551.992   15.356  557.066   14.000  234.925   3.2683  236.006   2.9660 -1.080704 4.413479 
1 1 1   15    1   12 o  449.339   2.4043  2018.84   21.602  2045.43   30.959  1993.60   30.157  452.222   3.4230  446.457   3.3773 5.765472 4.808683 
1 1 1   15    1   13 o  706.998   3.6423  5000.50   51.501  5022.12   73.144  4979.24   72.527  708.513   5.1618  705.483   5.1402 3.029907 7.284635 
1 1 1   15    1   14 o  372.770   2.1640  1388.84   16.040  1398.58   24.052  1381.05   21.525  373.943   3.2161  371.598   2.8963 2.345001 4.327984 
1 1 1   15    1   15 o  296.081   1.8068  876.610   10.697  869.346   14.980  884.169   15.281  294.829   2.5405  297.332   2.5697 -2.502655 3.613518 
1 1 1   15    1   16 o  199.439   1.8074  398.315   7.1845  391.406   10.560  404.268   9.8029  197.826   2.6690  201.053   2.4379 -3.226501 3.614820 
1 1 1   15    1   17 o  306.373   1.8431  938.214   11.225  933.747   15.047  943.818   16.855  305.553   2.4622  307.192   2.7434 -1.638580 3.686290 
1 1 1   15    1   18 o  402.683   2.3460  1621.49   18.853  1615.25   25.794  1628.65   27.622  401.854   3.2094  403.511   3.4228 -1.656952 4.692077 
1 1 1   15    1   19 o  368.879   2.1141  1360.86   15.528  1359.35   20.993  1362.69   23.076  368.657   2.8472  369.101   3.1259 -0.4440002 4.228237 
1 1 1   15    1   20 o  435.194   2.4884  1895.01   21.644  1907.95   30.121  1881.19   31.123  436.733   3.4484  433.654   3.5885 3.078857 4.976810 
1 1 1   15    1   21 o  387.596   2.5582  1501.91   19.760  1492.16   26.790  1513.54   29.262  386.223   3.4682  388.969   3.7615 -2.745667 5.116355 
1 1 1   15    1   22 f  244.938   2.0941  600.154   10.239  601.148   14.055  599.031   14.944  245.156   2.8666  244.720   3.0534 0.4356995 4.188148 
1 1 1   15    1   23 o  764.029   3.9125  5842.52   59.785  5834.74   84.389  5850.35   84.710  763.519   5.5263  764.539   5.5399 -1.019287 7.825035 
1 1 1   15    1   24 o  211.412   1.7793  447.446   7.5150  458.144   10.468  436.069   10.795  214.023   2.4456  208.801   2.5850 5.222214 3.558513 
1 1 1   15    1   25 o  490.229   2.6273  2404.31   25.731  2406.02   37.279  2402.76   35.561  490.390   3.8010  490.068   3.6281 0.3215027 5.254607 
1 1 1   15    1   26 f   43.954   2.6347   19.282   2.3116   20.063   3.3994   18.609   3.1526   44.780   3.7958   43.127   3.6550 1.652283 5.269398 
1 1 1   15    1   27 o  189.341   1.3438  358.760   5.0817  362.699   7.0277  354.443   7.3569  190.432   1.8452  188.250   1.9540 2.181702 2.687553 
1 1 1   15    1   28 o  405.742   2.2669  1643.51   18.247  1619.60   24.225  1674.86   27.740  402.351   3.0104  409.132   3.3901 -6.781433 4.533820 
1 1 1   15    1   29 o  171.209   1.2170  293.177   4.1671  291.439   5.8895  294.918   5.8969  170.701   1.7251  171.717   1.7170 -1.016022 2.433961 
1 1 1   15    1   30 o  274.893   1.8155  755.713   9.9793  770.875   14.295  741.299   13.938  277.581   2.5749  272.204   2.5602 5.376373 3.631047 
1 1 1   15    1   31 o  240.126   1.5169  577.276   7.2794  597.209   10.230  556.830   10.361  244.331   2.0934  235.922   2.1958 8.409103 3.033781 
1 1 1   15    1   32 o  215.121   1.4937  463.134   6.3937  464.541   8.6245  461.417   9.5267  215.489   2.0012  214.754   2.2180 0.7355499 2.987360 
1 1 1   15    1   33 o  125.109   1.3592  157.284   3.3346  160.279   4.3332  152.935   5.2218  126.581   1.7116  123.636   2.1118 2.944687 2.718319 
1 1 1   15    1   34 o  195.197   1.2302  381.133   4.8016  379.416   6.7179  382.927   6.8656  194.748   1.7248  195.646   1.7546 -0.8976288 2.460372 
1 1 1   15    1   35 o   45.245   1.5659   20.581   1.4105   22.053   1.9539   18.979   2.0383   46.945   2.0811   43.546   2.3404 3.398411 3.131843 
1 1 1   15    1   36 o   83.676   0.9555   70.006   1.5983   73.332   2.2850   66.821   2.2363   85.621   1.3344   81.731   1.3681 3.889755 1.911091 
1 1 1   15    1   37 o  100.751   1.0455  101.197   2.0953   98.328   2.8028  104.831   3.1547   99.140   1.4135  102.362   1.5410 -3.222046 2.091089 
1 1 1   15    1   38 o   86.643   0.8923   75.097   1.5089   75.085   1.9332   75.115   2.4139   86.638   1.1157   86.648   1.3929 -0.1011658E-01 1.784620 
1 1 1   15    1   39 o  143.022   1.1205  204.751   3.2039  211.065   4.5292  198.427   4.5329  145.231   1.5593  140.813   1.6095 4.418198 2.241011 
1 1 1   15    1   40 o  125.678   1.0459  158.103   2.6281  161.537   3.7023  154.616   3.7313  127.055   1.4570  124.301   1.5009 2.754150 2.091770 
1 1 1   15    1   41 o   91.454   0.9814   83.729   1.7923   84.335   2.4723   83.056   2.6020   91.805   1.3465   91.103   1.4281 0.7023621 1.962756 
1 1 1   15    1   42 o  164.590   1.1496  271.027   3.7791  268.163   5.1988  274.237   5.5032  163.673   1.5882  165.508   1.6625 -1.835190 2.299181 
1 1 1   15    1   43 o   98.679   0.9595   97.473   1.8907   97.751   2.6041   97.162   2.7494   98.831   1.3175   98.528   1.3952 0.3032303 1.918958 
1 1 1   15    1   44 o   58.454   0.9183   34.195   1.0734   34.851   1.5248   33.550   1.5115   59.010   1.2920   57.898   1.3053 1.112484 1.836563 
1 1 1   15    1   45 f  134.598   0.9562  181.189   2.5632  183.131   3.8136  179.590   3.4616  135.248   1.4098  133.947   1.2922 1.301743 1.912419 
1 1 1   15    1   46 o   61.027   0.9683   37.191   1.1743   36.461   1.5674   38.124   1.7730   60.350   1.2986   61.704   1.4367 -1.353424 1.936590 
1 1 1   15    1   47 f  103.714   0.7844  107.631   1.6268  105.844   2.2767  109.495   2.3255  102.835   1.1070  104.592   1.1117 -1.758003 1.568810 
1 1 1   15    1   48 o   23.494   1.4365   5.5400   0.6745   5.2917   0.9510   5.7914   0.9569   22.962   2.0709   24.025   1.9915 -1.063032 2.873067 
1 1 1   15    1   49 o   42.461   0.8200   18.052   0.6963   17.826   0.9799   18.282   0.9897   42.193   1.1612   42.729   1.1581 -0.5359383 1.640038 
1 1 1   15    1   50 o   37.304   0.8999   13.940   0.6713   13.759   0.9439   14.125   0.9550   37.060   1.2735   37.549   1.2717 -0.4889908 1.799747 
1 1 1   15    1   51 o   83.256   0.6804   69.392   1.1327   69.123   1.5844   69.672   1.6199   83.092   0.9534   83.419   0.9709 -0.3275223 1.360769 
1 1 1   15    1   52 o   42.964   0.7116   18.499   0.6111   18.931   0.8566   18.051   0.8721   43.476   0.9852   42.452   1.0272 1.024845 1.423268 
1 1 1   15    1   53 o   48.690   0.6341   23.718   0.6169   24.293   0.8948   23.196   0.8517   49.252   0.9084   48.129   0.8848 1.123104 1.268104 
1 1 1   15    1   54 o   25.799   0.8562   6.6886   0.4410   7.0829   0.6193   6.2830   0.6280   26.574   1.1651   25.023   1.2549 1.551327 1.712432 
1 1 1   15    1   55 o   41.599   0.6363   17.452   0.5240   16.484   0.7871   18.223   0.7022   40.548   0.9705   42.649   0.8232 -2.101067 1.272634 
1 1 1   15    1   56 o   8.6907   1.7574   0.7831   0.3187   0.7412   0.4225   0.8384   0.4854   8.4245   2.3944   8.9570   2.5732 -0.5325165 3.514861 
1 1 1   15    1   57 o   45.696   0.4687   20.948   0.4276   21.554   0.5930   20.290   0.6171   46.389   0.6391   45.003   0.6857 1.386223 0.9373464 
1 1 1   15    1   58 o   24.438   0.5716   6.0776   0.2749   6.6377   0.3689   5.3783   0.4122   25.731   0.7168   23.145   0.8904 2.585373 1.143107 
1 1 1   15    1   59 o   17.683   0.6395   3.1674   0.2180   3.2396   0.2758   3.0471   0.3560   17.966   0.7675   17.400   1.0231 0.5662937 1.278990 
1 1 1   15    1   60 o   16.084   0.6238   2.6534   0.1900   2.7730   0.2367   2.4368   0.3185   16.620   0.7121   15.547   1.0243 1.072321 1.247523 
1 1 1   15    1   61 f   12.506   0.7023   1.5802   0.1678   1.5845   0.2088   1.5721   0.2821   12.548   0.8320   12.465   1.1316 0.8287144E-01 1.404508 
1 1 1   15    1   62 o   10.387   0.7772   1.1658   0.1490   1.3360   0.1877   0.8756   0.2451   11.513   0.8152   9.2607   1.3235 2.252131 1.554398 
1 1 1   15    1   63 o   21.611   0.2899   4.7286   0.1081   4.7755   0.1249   4.5885   0.2157   21.840   0.2858   21.382   0.5045 0.4585705 0.5798348 
1 1 1   15    1   64 o   23.832   0.3503   5.6858   0.1519   5.7490   0.2815   5.6598   0.1804   23.903   0.5888   23.760   0.3796 0.1435051 0.7005680 
1 1 1   15    1   65 f   16.996   0.4215   2.8999   0.1293   2.9361   0.2428   2.8855   0.1528   17.042   0.7124   16.950   0.4507 0.9209824E-01 0.8430108 
1 1 1   15    1   66 o   12.083   0.5452   1.5198   0.1212   1.3940   0.2142   1.5791   0.1470   11.663   0.9184   12.503   0.5879 -0.8395834 1.090490 
1 1 1   15    1   67 o   15.089   0.3377   2.3616   0.0832   2.1803   0.1770   2.4131   0.0943   14.669   0.6032   15.508   0.3039 -0.8388605 0.6754273 
1 1 1   15    1   68 o   3.8196   1.0293   0.1283   0.1083   0.0813   0.1819   0.1541   0.1349   3.7236   1.5273   3.9156   1.3803 -0.1919832 2.058650 
1 1 1   15    1   69 o   11.326   0.4083   1.4052   0.0767   1.1261   0.1529   1.4989   0.0887   10.455   0.7313   12.198   0.3634 -1.742627 0.8166119 
1 1 1   15    1   70 o   13.930   0.3672   1.9613   0.1019   1.7661   0.1378   2.1967   0.1514   13.169   0.5234   14.691   0.5152 -1.521765 0.7344229 
1 1 1   15    1   71 o   8.6855   0.4646   0.7690   0.0780   0.7313   0.0973   0.8365   0.1302   8.4299   0.5773   8.9412   0.7282 -0.5113459 0.9292469 
1 1 1   15    1   72 o   3.9991   0.9459   0.1952   0.0888   0.2066   0.1314   0.1857   0.1204   4.0853   1.3666   3.9129   1.3081 0.1723487 1.891738 
1 1 1   15    1   73 o   7.6730   0.5117   0.6340   0.0775   0.5559   0.1137   0.7018   0.1059   7.1802   0.7919   8.1658   0.6484 -0.9855108 1.023475 
1 1 1   15    1   74 o   6.4131   0.5862   0.4449   0.0742   0.4565   0.1150   0.4367   0.0970   6.4439   0.8926   6.3823   0.7601 0.6157589E-01 1.172380 
1 1 1   15    1   75 o   5.4102   0.6124   0.3190   0.0645   0.3714   0.0976   0.2783   0.0860   5.8456   0.8344   4.9748   0.8967 0.8708711 1.224851 
1 1 1   15    1   76 o   2.8865   0.7679   0.0810   0.0623   0.0386   0.0952   0.1126   0.0823   2.6070   1.0903   3.1660   1.0817 -0.5590312 1.535824 
1 1 1   15    1   77 o   3.4265   0.7309   0.1363   0.0538   0.1363   0.0834   0.1362   0.0704   3.4196   1.0863   3.4334   0.9780 -0.1388860E-01 1.461744 
1 1 1   15    1   78 o   3.6115   0.6564   0.1455   0.0472   0.1777   0.0743   0.1237   0.0612   3.9272   0.9539   3.2958   0.9020 0.6313934 1.312857 
1 1 1   15    1   79 o   2.6920   0.6797   0.0738   0.0461   0.0838   0.0693   0.0659   0.0619   2.8111   0.9895   2.5729   0.9321 0.2382112 1.359363 
1 1 1   15    2    0 o  165.277   1.8280  273.380   8.5409  273.380   8.5409  273.380   8.5409  165.277   2.5852  165.277   2.5852 0.000000 0.000000 
1 1 1   15    2    1 o   97.933   1.5202   95.835   2.9763   92.551   4.1412   99.343   4.2807   96.200   2.1524   99.667   2.1475 -3.467712 3.040466 
1 1 1   15    2    2 o  281.523   2.0474  792.088   11.521  776.223   15.977  809.276   16.630  278.588   2.8674  284.457   2.9231 -5.868744 4.094741 
1 1 1   15    2    3 o  743.147   3.6646  5525.17   54.466  5519.06   76.906  5531.32   77.147  742.735   5.1772  743.559   5.1877 -0.8236084 7.329123 
1 1 1   15    2    4 o  484.450   2.4645  2346.28   23.868  2384.01   34.354  2311.07   33.186  488.213   3.5183  480.688   3.4519 7.524841 4.928941 
1 1 1   15    2    5 o  280.250   2.2275  786.088   12.448  793.056   17.003  778.040   18.274  281.591   3.0191  278.909   3.2760 2.682251 4.454994 
1 1 1   15    2    6 o  197.731   1.4468  390.974   5.7195  392.007   8.2031  389.996   7.9788  197.985   2.0717  197.477   2.0202 0.5079346 2.893589 
1 1 1   15    2    7 o  687.263   3.3989  4724.82   46.716  4702.71   65.663  4747.49   66.477  685.635   4.7885  688.890   4.8249 -3.254639 6.797747 
1 1 1   15    2    8 o  538.264   2.7032  2897.24   29.094  2866.50   40.626  2929.60   41.685  535.335   3.7944  541.193   3.8513 -5.858276 5.406444 
1 1 1   15    2    9 o  814.447   4.0917  6636.38   66.580  6646.42   96.406  6627.22   92.061  815.026   5.9143  813.868   5.6558 1.158447 8.183338 
1 1 1   15    2   10 o  297.884   1.9877  886.926   11.813  894.874   17.363  880.076   16.118  299.124   2.9023  296.643   2.7168 2.480835 3.975401 
1 1 1   15    2   11 o  548.161   3.0970  3005.70   33.904  3004.66   46.706  3006.85   49.293  548.066   4.2609  548.256   4.4954 -0.1904297 6.193916 
1 1 1   15    2   12 o   67.907   2.0098   46.062   2.7273   44.714   3.7659   47.549   3.9551   66.864   2.8161   68.951   2.8681 -2.086800 4.019511 
1 1 1   15    2   13 o  245.379   1.5660  601.930   7.6708  598.489   10.513  605.847   11.217  244.630   2.1488  246.128   2.2788 -1.497925 3.132088 
1 1 1   15    2   14 o  344.314   2.0823  1185.48   14.319  1190.11   20.831  1181.33   19.715  344.950   3.0194  343.678   2.8682 1.271545 4.164531 
1 1 1   15    2   15 o  629.130   3.2633  3959.43   41.058  3937.94   57.633  3981.58   58.505  627.397   4.5931  630.862   4.6369 -3.464111 6.526633 
1 1 1   15    2   16 o  457.796   2.6815  2096.19   24.550  2079.20   34.450  2113.73   34.994  455.912   3.7781  459.681   3.8063 -3.769226 5.363002 
1 1 1   15    2   17 o  681.852   3.7633  4652.69   50.294  4650.40   79.454  4654.21   64.967  681.668   5.8279  682.037   4.7627 -0.3693237 7.526508 
1 1 1   15    2   18 o  224.760   1.8259  504.221   8.1357  497.654   10.779  512.913   12.402  223.065   2.4162  226.454   2.7382 -3.389206 3.651829 
1 1 1   15    2   19 o  202.110   1.9019  408.183   7.6842  421.891   11.073  395.450   10.672  205.380   2.6958  198.841   2.6836 6.539719 3.803810 
1 1 1   15    2   20 o  298.957   1.6351  893.877   9.7763  897.130   13.843  890.640   13.809  299.500   2.3109  298.414   2.3137 1.085297 3.270146 
1 1 1   15    2   21 o  352.704   1.9409  1244.27   13.631  1244.38   18.433  1244.14   20.248  352.724   2.6129  352.683   2.8706 0.4071045E-01 3.881740 
1 1 1   15    2   22 o  275.638   1.5390  759.762   8.4827  754.349   11.875  765.402   12.122  274.636   2.1619  276.640   2.1909 -2.004211 3.077969 
1 1 1   15    2   23 o  660.799   3.2526  4369.11   42.984  4396.42   61.177  4342.49   60.406  662.836   4.6148  658.761   4.5848 4.075134 6.505166 
1 1 1   15    2   24 o  295.881   1.7680  875.930   10.421  872.433   15.428  878.865   14.131  295.335   2.6119  296.428   2.3836 -1.092468 3.536091 
1 1 1   15    2   25 o  257.944   1.7922  665.955   9.1873  661.585   13.767  669.463   12.336  257.177   2.6766  258.711   2.3841 -1.534088 3.584445 
1 1 1   15    2   26 o  356.260   1.8457  1269.58   13.151  1274.12   18.639  1265.08   18.558  356.894   2.6113  355.626   2.6091 1.268494 3.691424 
1 1 1   15    2   27 o  235.400   1.8682  554.118   8.5910  553.367   11.022  555.281   13.714  235.206   2.3430  235.595   2.9105 -0.3890381 3.736386 
1 1 1   15    2   28 o  254.869   1.5919  649.173   8.1032  660.439   11.821  639.185   11.130  256.952   2.3002  252.787   2.2014 4.165237 3.183870 
1 1 1   15    2   29 o  300.154   1.7835  900.385   10.673  889.891   14.495  912.815   15.775  298.250   2.4300  302.058   2.6112 -3.807678 3.566938 
1 1 1   15    2   30 o  165.024   1.2815  272.608   4.2196  275.511   5.7886  269.315   6.1638  165.964   1.7439  164.084   1.8783 1.880066 2.563039 
1 1 1   15    2   31 o  155.399   1.2415  241.449   3.8549  239.047   5.3269  244.091   5.5856  154.589   1.7229  156.210   1.7879 -1.620804 2.482925 
1 1 1   15    2   32 o  181.807   1.3037  330.557   4.7277  329.320   6.4471  331.996   6.9535  181.441   1.7766  182.173   1.9085 -0.7311096 2.607449 
1 1 1   15    2   33 o  152.423   1.2128  232.254   3.6955  237.363   5.3271  227.514   5.1308  154.038   1.7291  150.809   1.7011 3.228882 2.425624 
1 1 1   15    2   34 o  222.659   1.4009  496.064   6.2383  497.877   8.8077  494.238   8.8371  223.068   1.9742  222.250   1.9881 0.8175659 2.801788 
1 1 1   15    2   35 o   44.897   1.4189   20.174   1.2730   20.243   1.7652   20.100   1.8376   44.978   1.9623   44.817   2.0501 0.1608200 2.837879 
1 1 1   15    2   36 o  115.493   0.9354  133.366   2.1530  132.660   2.9217  134.205   3.1850  115.160   1.2685  115.826   1.3749 -0.6653824 1.870719 
1 1 1   15    2   37 o  149.783   0.9700  224.463   2.9004  224.676   3.9819  224.222   4.2332  149.861   1.3285  149.706   1.4139 0.1555176 1.940096 
1 1 1   15    2   38 o   18.026   2.3347   2.9320   0.7842   2.1180   0.9422   4.7685   1.4151   14.247   3.3577   21.806   3.2448 -7.559348 4.669325 
1 1 1   15    2   39 o  122.436   1.2015  149.862   2.9387  146.620   4.0440  153.489   4.2778  121.036   1.6706  123.835   1.7272 -2.799431 2.402910 
1 1 1   15    2   40 o   97.624   1.0233   95.375   1.9978   95.574   2.8021   95.169   2.8490   97.729   1.4336   97.520   1.4607 0.2088776 2.046686 
1 1 1   15    2   41 o   98.505   1.1041   97.126   2.1747   96.982   3.1047   97.265   3.0471   98.433   1.5771   98.578   1.5455 -0.1451340 2.208145 
1 1 1   15    2   42 o   40.916   1.4111   16.742   1.1496   17.061   1.7152   16.482   1.5490   41.266   2.0783   40.567   1.9092 0.6993980 2.822124 
1 1 1   15    2   43 o   31.372   1.6241   9.8682   1.0188   9.7882   1.4534   9.9454   1.4285   31.246   2.3257   31.498   2.2676 -0.2518826 3.248189 
1 1 1   15    2   44 o   89.249   0.8938   79.722   1.5954   79.932   2.2624   79.515   2.2502   89.366   1.2658   89.133   1.2622 0.2329330 1.787591 
1 1 1   15    2   45 o  103.881   0.9007  108.170   1.8576  109.305   2.4882  106.741   2.7921  104.504   1.1905  103.258   1.3520 1.246063 1.801425 
1 1 1   15    2   46 o   89.324   0.8507   79.861   1.5111   79.807   2.0306   79.928   2.2619   89.295   1.1370   89.354   1.2657 -0.5847168E-01 1.701447 
1 1 1   15    2   47 o   63.731   0.9298   40.534   1.1788   39.422   1.5772   41.942   1.7742   62.748   1.2567   64.715   1.3708 -1.966312 1.859699 
1 1 1   15    2   48 o   29.090   1.3687   8.4877   0.7934   8.4479   1.0757   8.5351   1.1749   29.020   1.8533   29.161   2.0146 -0.1410980 2.737399 
1 1 1   15    2   49 o   56.116   0.8471   31.538   0.9498   31.558   1.3140   31.517   1.3744   56.136   1.1703   56.095   1.2251 0.4084015E-01 1.694247 
1 1 1   15    2   50 o   42.806   0.8433   18.353   0.7192   18.335   0.9748   18.373   1.0654   42.787   1.1391   42.825   1.2440 -0.3763580E-01 1.686691 
1 1 1   15    2   51 o   13.589   2.1735   1.9403   0.5746   1.9094   0.7703   1.9791   0.8627   13.477   2.9395   13.700   3.2026 -0.2235842 4.347065 
1 1 1   15    2   52 o   18.108   1.5008   3.3608   0.5324   3.6742   0.7077   2.9522   0.8082   19.114   1.8513   17.102   2.3628 2.011139 3.001663 
1 1 1   15    2   53 o   57.182   0.6205   32.757   0.7072   32.877   0.9616   32.616   1.0435   57.300   0.8391   57.065   0.9144 0.2351837 1.241040 
1 1 1   15    2   54 o   53.246   0.6045   28.397   0.6397   28.366   0.8575   28.437   0.9605   53.217   0.8056   53.274   0.9015 -0.5620193E-01 1.209017 
1 1 1   15    2   55 o   6.7500   1.9379   0.2015   0.4042   0.2169   0.5272   0.1795   0.6296   6.5677   2.6351   6.9323   2.8421 -0.3645377 3.875775 
1 1 1   15    2   56 o   35.956   0.5769   12.946   0.4110   12.874   0.5446   13.041   0.6264   35.845   0.7597   36.067   0.8684 -0.2218819 1.153773 
1 1 1   15    2   57 o   38.812   0.5530   15.129   0.4285   15.651   0.5953   14.568   0.6173   39.511   0.7533   38.113   0.8098 1.398220 1.105983 
1 1 1   15    2   58 o   43.674   0.4400   19.126   0.3839   19.401   0.5325   18.828   0.5540   44.003   0.6050   43.344   0.6390 0.6592827 0.8799910 
1 1 1   15    2   59 o   23.586   0.5386   5.6088   0.2489   5.7088   0.3228   5.4621   0.3909   23.856   0.6766   23.315   0.8383 0.5404606 1.077294 
1 1 1   15    2   60 o   14.561   0.7546   2.0850   0.2129   1.9325   0.2656   2.3589   0.3560   13.849   0.9589   15.273   1.1654 -1.424449 1.509147 
1 1 1   15    2   61 o   17.242   0.5579   2.9970   0.1888   3.0200   0.2452   2.9635   0.2960   17.334   0.7073   17.150   0.8630 0.1840515 1.115780 
1 1 1   15    2   62 o   7.8171   1.0992   0.6283   0.1624   0.5459   0.2056   0.7649   0.2649   7.1605   1.4854   8.4737   1.6207 -1.313152 2.198387 
1 1 1   15    2   63 o   13.849   0.5335   1.9651   0.1402   2.0365   0.1747   1.8356   0.2351   14.229   0.6137   13.469   0.8728 0.7597389 1.066985 
1 1 1   15    2   64 o   11.663   0.7269   1.3772   0.1645   1.4304   0.2694   1.3456   0.2076   11.814   1.1401   11.511   0.9019 0.3033028 1.453735 
1 1 1   15    2   65 o   3.5280   1.1012  -0.0406   0.1517  -0.1201   0.2430   0.0102   0.1942   3.4896   1.5871   3.5663   1.5269 -0.7665348E-01 2.202333 
1 1 1   15    2   66 o   14.701   0.5110   2.2085   0.1401   2.1643   0.2461   2.2297   0.1704   14.547   0.8458   14.855   0.5736 -0.3072624 1.021975 
1 1 1   15    2   67 o   8.5129   0.7631   0.7614   0.1238   0.7464   0.2077   0.7696   0.1541   8.3885   1.2382   8.6373   0.8923 -0.2488327 1.526212 
1 1 1   15    2   68 o   4.7269   1.0304   0.2593   0.1120   0.1454   0.1858   0.3242   0.1403   4.0860   1.5864   5.3677   1.3154 -1.281721 2.060806 
1 1 1   15    2   69 o   11.307   0.4317   1.3436   0.0864   1.2255   0.1624   1.3903   0.1021   10.890   0.7455   11.724   0.4355 -0.8343525 0.8633982 
1 1 1   15    2   70 o   4.5530   0.8873   0.2426   0.0811   0.2134   0.1431   0.2565   0.0985   4.3124   1.4261   4.7936   1.0561 -0.4811950 1.774534 
1 1 1   15    2   71 o   4.2856   0.8900   0.2278   0.0838   0.1491   0.1416   0.2701   0.1039   3.7272   1.4010   4.8440   1.0980 -1.116859 1.779999 
1 1 1   15    2   72 o   5.0329   0.7531   0.2872   0.0691   0.3104   0.1271   0.2775   0.0823   5.0024   1.2678   5.0634   0.8131 -0.6098366E-01 1.506155 
1 1 1   15    2   73 o   5.8587   0.6359   0.4123   0.0535   0.3301   0.1212   0.4322   0.0596   5.2282   1.1859   6.4893   0.4594 -1.261036 1.271748 
1 1 1   15    2   74 o   6.6998   0.4057   0.4763   0.0493   0.4905   0.0592   0.4441   0.0893   6.9251   0.4273   6.4744   0.6897 0.4506960 0.8113503 
1 1 1   15    2   75 o   2.3634   0.7279   0.0039   0.0656  -0.0315   0.0970   0.0337   0.0891   2.2107   1.0047   2.5161   1.0535 -0.3054216 1.455807 
1 1 1   15    2   76 o   2.4925   0.7352   0.0345   0.0605   0.0280   0.0940   0.0390   0.0791   2.5233   1.0706   2.4617   1.0080 0.6156778E-01 1.470421 
1 1 1   15    2   77 o   4.4653   0.6183   0.2274   0.0535   0.1628   0.0772   0.2871   0.0742   3.7354   1.0096   5.1952   0.7140 -1.459836 1.236520 
1 1 1   15    2   78 o   4.4694   0.5869   0.1957   0.0490   0.3126   0.0881   0.1433   0.0590   5.3703   0.8204   3.5685   0.8394 1.801820 1.173765 
1 1 1   15    2   79 o   3.0155   0.7046   0.0963   0.0537   0.0360   0.0777   0.1512   0.0742   2.4241   0.9968   3.6069   0.9962 -1.182762 1.409263 
1 1 1   15    3    0 o  978.644   4.7913  9582.37  132.609  9582.37  132.609  9582.37  132.609  978.644   6.7759  978.644   6.7759 0.000000 0.000000 
1 1 1   15    3    1 o  137.133   1.6781  188.908   4.5701  180.103   6.7870  196.212   6.1814  134.195   2.5288  140.070   2.2066 -5.874741 3.356115 
1 1 1   15    3    2 o  133.461   1.7710  177.525   4.7059  184.286   7.0499  172.091   6.3200  135.745   2.5968  131.177   2.4089 4.567520 3.542057 
1 1 1   15    3    3 o  773.898   3.8089  5991.92   58.953  5978.67   83.155  6005.31   83.591  773.038   5.3784  774.757   5.3947 -1.718872 7.617740 
1 1 1   15    3    4 o  444.377   3.1198  1975.98   27.659  1965.73   40.506  1984.94   37.860  443.291   4.5688  445.462   4.2495 -2.171204 6.239549 
1 1 1   15    3    5 o  535.489   2.6963  2867.74   28.873  2844.93   40.435  2891.47   41.241  533.317   3.7909  537.660   3.8352 -4.342468 5.392562 
1 1 1   15    3    6 o  360.223   2.3979  1298.12   17.247  1302.75   23.742  1292.95   25.096  360.905   3.2892  359.541   3.4901 1.364136 4.795779 
1 1 1   15    3    7 o  216.014   1.4871  466.527   6.4212  463.040   8.9172  470.282   9.2540  215.176   2.0721  216.852   2.1337 -1.675751 2.974247 
1 1 1   15    3    8 o  335.538   1.8203  1125.97   12.215  1127.98   17.298  1123.97   17.252  335.836   2.5754  335.239   2.5731 0.5971069 3.640553 
1 1 1   15    3    9 o  107.857   1.5753  116.366   3.3972  117.593   4.7658  115.097   4.8440  108.436   2.1975  107.279   2.2577 1.157188 3.150579 
1 1 1   15    3   10 o  747.793   3.9442  5594.61   58.914  5588.45   81.286  5601.43   85.509  747.369   5.4382  748.217   5.7142 -0.8480835 7.888312 
1 1 1   15    3   11 o  222.531   1.7115  495.693   7.5883  500.532   10.320  489.999   11.196  223.715   2.3066  221.346   2.5290 2.368484 3.422914 
1 1 1   15    3   12 o  156.244   1.4885  242.887   4.6063  252.848   7.0835  235.589   6.0633  159.005   2.2274  153.483   1.9752 5.521088 2.977092 
1 1 1   15    3   13 o  487.111   2.6460  2373.15   25.738  2368.52   35.399  2378.35   37.487  486.611   3.6373  487.612   3.8439 -1.000732 5.292081 
1 1 1   15    3   14 o  487.872   2.7220  2378.56   26.387  2401.53   39.733  2360.43   35.294  489.969   4.0546  485.775   3.6328 4.194153 5.443993 
1 1 1   15    3   15 o  553.854   2.8361  3067.59   31.365  3050.12   43.089  3087.28   45.742  552.183   3.9017  555.526   4.1170 -3.342834 5.672129 
1 1 1   15    3   16 o  639.834   3.3140  4096.01   42.407  4108.98   60.141  4083.18   59.806  640.841   4.6924  638.827   4.6809 2.014099 6.627932 
1 1 1   15    3   17 o  434.961   2.3922  1893.05   20.804  1931.20   29.277  1854.13   29.567  439.392   3.3315  430.531   3.4338 8.860931 4.784318 
1 1 1   15    3   18 o  545.440   3.0086  2976.47   32.639  2976.45   43.910  2976.48   48.791  545.452   4.0251  545.427   4.4728 0.2459717E-01 6.017215 
1 1 1   15    3   19 o  471.168   2.3843  2220.66   22.468  2226.45   31.845  2214.92   31.704  471.780   3.3749  470.557   3.3688 1.222656 4.768534 
1 1 1   15    3   20 o  440.027   2.3518  1931.54   20.527  1897.01   27.219  1977.08   31.255  435.487   3.1252  444.567   3.5153 -9.079742 4.703578 
1 1 1   15    3   21 o  272.049   1.5350  740.209   8.3518  743.244   11.816  737.180   11.806  272.606   2.1673  271.492   2.1743 1.114349 3.069966 
1 1 1   15    3   22 o  157.811   1.3385  249.006   4.2197  250.390   6.1234  247.754   5.8230  158.228   1.9350  157.394   1.8498 0.8341827 2.676940 
1 1 1   15    3   23 o  220.575   1.4029  486.809   6.1775  490.203   8.5000  483.010   8.9933  221.391   1.9197  219.759   2.0462 1.632156 2.805714 
1 1 1   15    3   24 o   74.797   1.8996   56.335   2.7519   57.512   3.5009   54.433   4.4517   75.829   2.3084   73.765   3.0175 2.063614 3.799181 
1 1 1   15    3   25 o  455.980   2.2942  2080.14   20.922  2084.43   29.601  2075.87   29.577  456.449   3.2425  455.511   3.2466 0.9383545 4.588453 
1 1 1   15    3   26 o  138.703   1.4390  192.473   3.9909  196.274   5.6219  188.611   5.6662  140.084   2.0066  137.321   2.0631 2.762421 2.878020 
1 1 1   15    3   27 o   60.943   1.8411   37.151   2.2438   36.866   3.1505   37.445   3.1965   60.706   2.5949   61.180   2.6123 -0.4744797 3.682116 
1 1 1   15    3   28 o  224.912   1.4284  506.021   6.4118  505.579   9.3740  506.409   8.7896  224.818   2.0848  225.007   1.9532 -0.1884308 2.856788 
1 1 1   15    3   29 o  253.429   1.4594  642.476   7.3967  649.952   10.486  635.073   10.435  254.897   2.0570  251.962   2.0707 2.935104 2.918755 
1 1 1   15    3   30 o  174.665   1.5851  304.835   5.5075  308.913   8.2522  301.560   7.3957  175.713   2.3482  173.617   2.1299 2.095810 3.170239 
1 1 1   15    3   31 o  129.792   1.2231  169.206   3.1552  175.775   4.2817  161.401   4.6675  132.562   1.6150  127.021   1.8373 5.540710 2.446163 
1 1 1   15    3   32 o  197.617   1.2735  390.825   5.0287  394.383   6.9809  386.988   7.2500  198.554   1.7579  196.680   1.8431 1.873886 2.547014 
1 1 1   15    3   33 o  152.786   1.0872  233.344   3.3194  229.620   4.5860  237.442   4.8106  151.507   1.5135  154.065   1.5612 -2.557526 2.174390 
1 1 1   15    3   34 o  165.239   1.0462  273.131   3.4573  272.751   4.8675  273.518   4.9115  165.123   1.4739  165.354   1.4851 -0.2316132 2.092386 
1 1 1   15    3   35 o  127.609   0.9270  162.841   2.3652  160.768   3.3009  165.029   3.3908  126.775   1.3019  128.443   1.3199 -1.668343 1.853945 
1 1 1   15    3   36 o  179.589   1.1991  322.164   4.2916  316.339   5.8063  329.178   6.3714  177.807   1.6328  181.371   1.7565 -3.564056 2.398134 
1 1 1   15    3   37 o  200.418   1.2926  401.114   5.1519  393.818   6.8996  410.309   7.7454  198.370   1.7391  202.465   1.9128 -4.094177 2.585173 
1 1 1   15    3   38 o   62.847   0.8013   39.506   1.0071   39.093   1.4133   39.933   1.4355   62.513   1.1304   63.181   1.1360 -0.6681099 1.602608 
1 1 1   15    3   39 o   60.957   1.2268   37.049   1.4829   38.264   2.2652   36.138   1.9617   61.825   1.8319   60.089   1.6324 1.735180 2.453696 
1 1 1   15    3   40 o   73.970   0.9728   54.671   1.4371   56.188   2.1003   53.336   1.9707   74.932   1.4015   73.007   1.3496 1.925148 1.945669 
1 1 1   15    3   41 o   46.543   1.2866   21.700   1.1962   21.521   1.7310   21.865   1.6550   46.357   1.8670   46.729   1.7709 -0.3719788 2.573277 
1 1 1   15    3   42 o  116.988   0.9295  136.924   2.1741  135.373   3.0289  138.573   3.1227  116.305   1.3021  117.670   1.3269 -1.364906 1.859069 
1 1 1   15    3   43 o   87.081   0.8789   75.884   1.5305   77.368   2.1750   74.428   2.1541   87.925   1.2368   86.237   1.2489 1.687386 1.757723 
1 1 1   15    3   44 o   89.209   0.9485   79.679   1.6920   78.791   2.4061   80.548   2.3799   88.717   1.3561   89.702   1.3265 -0.9858627 1.896984 
1 1 1   15    3   45 o   67.029   0.8871   44.671   1.1819   47.591   1.7940   42.432   1.5710   68.948   1.3010   65.109   1.2065 3.839279 1.774285 
1 1 1   15    3   46 o   40.134   1.0170   16.133   0.8162   16.064   1.1637   16.200   1.1451   40.049   1.4529   40.220   1.4235 -0.1705399 2.034011 
1 1 1   15    3   47 o   58.427   0.7697   34.166   0.8992   35.307   1.2801   33.056   1.2633   59.390   1.0777   57.464   1.0992 1.925941 1.539387 
1 1 1   15    3   48 o   37.202   0.9572   13.864   0.7121   13.824   1.0005   13.906   1.0138   37.147   1.3467   37.257   1.3606 -0.1098480 1.914374 
1 1 1   15    3   49 o   43.897   0.8035   19.308   0.7051   19.744   0.9892   18.857   1.0054   44.403   1.1138   43.391   1.1585 1.012150 1.607083 
1 1 1   15    3   50 o   33.549   1.0137   11.294   0.6795   11.588   0.9490   10.986   0.9734   33.998   1.3957   33.099   1.4704 0.8994560 2.027345 
1 1 1   15    3   51 o   44.801   0.7845   20.138   0.7019   20.861   0.9785   19.372   1.0073   45.633   1.0721   43.969   1.1455 1.664177 1.568932 
1 1 1   15    3   52 o   22.868   1.2490   5.2699   0.5700   5.5778   0.7974   4.9482   0.8150   23.558   1.6924   22.179   1.8374 1.379375 2.498082 
1 1 1   15    3   53 o   18.924   1.4070   3.6100   0.5324   3.4835   0.7445   3.7424   0.7616   18.584   2.0030   19.265   1.9766 -0.6804466 2.814068 
1 1 1   15    3   54 o   40.817   0.6976   16.718   0.5689   17.492   0.8017   15.934   0.8074   41.771   0.9596   39.863   1.0128 1.908737 1.395186 
1 1 1   15    3   55 o   43.912   0.6474   19.295   0.5678   20.034   0.8295   18.642   0.7789   44.701   0.9278   43.123   0.9031 1.577774 1.294755 
1 1 1   15    3   56 o   13.893   1.4788   1.9595   0.4101   1.7960   0.5691   2.1362   0.5916   13.285   2.1417   14.500   2.0398 -1.215250 2.957694 
1 1 1   15    3   57 o   37.027   0.6048   13.776   0.4473   14.301   0.6260   13.227   0.6395   37.753   0.8290   36.301   0.8809 1.452255 1.209622 
1 1 1   15    3   58 o   23.940   0.7383   5.7522   0.3528   5.5323   0.4806   6.0092   0.5195   23.448   1.0248   24.432   1.0631 -0.9839725 1.476606 
1 1 1   15    3   59 o   18.344   0.8440   3.4068   0.3090   3.6383   0.4351   3.1714   0.4388   18.981   1.1461   17.707   1.2392 1.274261 1.687951 
1 1 1   15    3   60 o   10.376   1.2882   1.1245   0.2615   1.1236   0.3781   1.1253   0.3621   10.283   1.9098   10.470   1.7294 -0.1868315 2.576484 
1 1 1   15    3   61 o   8.9118   1.3193   0.8955   0.2093   0.9693   0.2473   0.7092   0.3929   9.7566   1.2675   8.0671   2.3143 1.689480 2.638679 
1 1 1   15    3   62 o   19.746   0.4705   3.9445   0.1711   3.9788   0.2058   3.8677   0.3080   19.910   0.5169   19.582   0.7864 0.3278980 0.9410707 
1 1 1   15    3   63 o   11.625   0.7639   1.4234   0.1681   1.5434   0.2121   1.2208   0.2755   12.347   0.8591   10.903   1.2633 1.443826 1.527758 
1 1 1   15    3   64 o   8.2003   1.0304   0.7094   0.1608   0.6992   0.2052   0.7255   0.2587   8.2321   1.2462   8.1685   1.6413 0.6355667E-01 2.060817 
1 1 1   15    3   65 o   11.169   0.7876   1.2885   0.1750   1.3030   0.2619   1.2768   0.2352   11.207   1.1683   11.130   1.0566 0.7664871E-01 1.575197 
1 1 1   15    3   66 o   5.7074   1.2740   0.3691   0.1641   0.3036   0.2545   0.4157   0.2147   5.3624   1.8957   6.0523   1.7026 -0.6899638 2.548045 
1 1 1   15    3   67 o   7.0470   0.9501   0.5411   0.1269   0.5957   0.2018   0.5055   0.1631   7.2997   1.4337   6.7944   1.2471 0.5053482 1.900135 
1 1 1   15    3   68 o   8.6818   0.6595   0.7873   0.1141   0.8062   0.1698   0.7718   0.1540   8.7610   0.9689   8.6027   0.8951 0.1583576 1.319080 
1 1 1   15    3   69 o   9.6624   0.5043   0.9712   0.0947   0.9307   0.1511   0.9973   0.1215   9.4567   0.7991   9.8682   0.6154 -0.4114733 1.008603 
1 1 1   15    3   70 o   8.3068   0.5130   0.7406   0.0778   0.6614   0.1377   0.7778   0.0943   7.8958   0.8719   8.7177   0.5407 -0.8218408 1.025980 
1 1 1   15    3   71 o   5.6365   0.6861   0.3414   0.0721   0.3966   0.1244   0.3134   0.0886   5.8650   1.1012   5.4080   0.8187 0.4570351 1.372202 
1 1 1   15    3   72 o   15.418   0.1930   2.4794   0.0521   2.2304   0.0995   2.5734   0.0611   14.831   0.3355   16.005   0.1909 -1.174609 0.3860379 
1 1 1   15    3   73 o   3.7164   0.7158   0.1777   0.0670  -0.0036   0.1173   0.2654   0.0816   2.5610   1.1379   4.8718   0.8689 -2.310754 1.431669 
1 1 1   15    3   74 o   6.0051   0.5453   0.4157   0.0545   0.3340   0.1016   0.4486   0.0645   5.4097   0.9750   6.6004   0.4886 -1.190739 1.090586 
1 1 1   15    3   75 o   3.3493   0.7484   0.1263   0.0533   0.1379   0.0963   0.1211   0.0640   3.4432   1.1697   3.2554   0.9340 0.1878192 1.496850 
1 1 1   15    3   76 o   2.7874   0.7481   0.0740   0.0569   0.0810   0.0881   0.0690   0.0745   2.8852   1.0993   2.6896   1.0150 0.1956015 1.496170 
1 1 1   15    3   77 o   4.6982   0.6274   0.2510   0.0569   0.3010   0.0783   0.1951   0.0828   5.3090   0.7371   4.0874   1.0155 1.221563 1.254843 
1 1 1   15    3   78 o   3.7994   0.7324   0.1683   0.0575   0.1967   0.0837   0.1430   0.0791   4.1000   1.0234   3.4988   1.0481 0.6012077 1.464852 
1 1 1   15    3   79 o   2.9206   0.7013   0.0893   0.0521   0.0403   0.0752   0.1343   0.0721   2.4330   0.9874   3.4081   0.9962 -0.9750557 1.402577 
1 1 1   15    4    0 o   85.111   2.0782   72.702   4.9899   72.702   4.9899   72.702   4.9899   85.111   2.9391   85.111   2.9391 0.000000 0.000000 
1 1 1   15    4    1 o  930.729   4.5577  8668.30   84.838  8642.43  119.590  8694.50  120.371  929.332   6.4342  932.126   6.4568 -2.793579 9.115314 
1 1 1   15    4    2 o  566.868   2.9090  3213.48   32.940  3230.21   47.838  3198.40   45.425  568.267   4.2091  565.469   4.0166 2.797485 5.818021 
1 1 1   15    4    3 o  563.902   2.8329  3180.51   31.948  3163.38   44.917  3198.05   45.450  562.366   3.9936  565.438   4.0190 -3.072144 5.665797 
1 1 1   15    4    4 o  637.045   3.1655  4059.30   40.329  4034.94   56.635  4084.37   57.440  635.107   4.4587  638.984   4.4946 -3.876709 6.331033 
1 1 1   15    4    5 o  530.771   2.6761  2817.64   28.406  2836.06   40.449  2799.72   39.901  532.482   3.7982  529.060   3.7709 3.421875 5.352189 
1 1 1   15    4    6 o  656.140   3.2585  4306.59   42.759  4325.70   60.758  4287.84   60.187  657.581   4.6198  654.698   4.5965 2.882507 6.516956 
1 1 1   15    4    7 o  112.961   1.9360  127.617   4.3736  127.760   6.2138  127.476   6.1569  113.023   2.7489  112.898   2.7268 0.1253662 3.871901 
1 1 1   15    4    8 o  506.279   2.8029  2563.88   28.380  2567.19   40.332  2560.63   39.943  506.603   3.9806  505.956   3.9472 0.6469421 5.605880 
1 1 1   15    4    9 o  904.578   4.6450  8190.03   83.701  8179.33  123.978  8198.99  113.464  904.003   6.8571  905.153   6.2676 -1.150879 9.289984 
1 1 1   15    4   10 o  173.344   2.0187  300.545   6.9939  300.952   9.7190  300.109   10.072  173.467   2.8014  173.222   2.9073 0.2443237 4.037335 
1 1 1   15    4   11 o  303.473   1.9511  919.833   11.747  911.321   15.616  930.927   17.828  301.860   2.5865  305.085   2.9218 -3.224060 3.902206 
1 1 1   15    4   12 o  186.775   1.6624  348.842   6.2088  358.171   8.8329  339.731   8.7293  189.243   2.3338  184.307   2.3681 4.936218 3.324826 
1 1 1   15    4   13 o  515.615   2.7288  2661.04   28.040  2678.32   38.149  2640.74   41.355  517.444   3.6863  513.786   4.0245 3.657959 5.457613 
1 1 1   15    4   14 f  252.231   2.2236  638.002   11.079  625.602   16.973  647.205   14.623  250.085   3.3935  254.377   2.8744 -4.291397 4.447221 
1 1 1   15    4   15 o  384.298   2.1982  1477.10   16.894  1466.60   23.747  1487.85   24.040  382.916   3.1008  385.680   3.1165 -2.763916 4.396354 
1 1 1   15    4   16 o  303.407   1.8520  920.867   11.192  919.164   16.588  922.290   15.164  303.147   2.7359  303.667   2.4968 -0.5200195 3.703938 
1 1 1   15    4   17 o  318.821   1.8173  1016.51   11.585  1010.23   16.194  1023.08   16.581  317.814   2.5477  319.828   2.5921 -2.013855 3.634500 
1 1 1   15    4   18 o  143.852   2.1768  207.052   6.1554  207.341   8.0015  206.635   9.6343  143.978   2.7787  143.726   3.3516 0.2522125 4.353692 
1 1 1   15    4   19 o   50.948   2.8554   25.935   2.9076   24.900   4.0288   27.059   4.2004   49.888   4.0378   52.007   4.0384 -2.118450 5.710707 
1 1 1   15    4   20 o  629.296   3.2555  3962.04   40.969  3999.67   58.488  3925.80   57.404  632.227   4.6256  626.365   4.5823 5.861389 6.510999 
1 1 1   15    4   21 o  211.875   1.9412  449.072   8.2237  451.358   11.511  446.689   11.753  212.427   2.7094  211.324   2.7808 1.102737 3.882456 
1 1 1   15    4   22 o  314.976   1.6961  992.296   10.685  998.214   15.128  986.406   15.093  315.913   2.3943  314.039   2.4031 1.874359 3.392269 
1 1 1   15    4   23 o  327.671   1.8167  1073.96   11.906  1081.83   16.858  1066.13   16.816  328.869   2.5630  326.473   2.5755 2.395691 3.633468 
1 1 1   15    4   24 o  243.092   1.4754  590.703   7.1710  607.614   10.287  574.717   10.002  246.474   2.0869  239.709   2.0862 6.765091 2.950805 
1 1 1   15    4   25 o  161.332   1.5541  260.364   5.0004  260.052   7.3492  260.632   6.8233  161.240   2.2790  161.423   2.1135 -0.1825104 3.108139 
1 1 1   15    4   26 o  314.694   1.7840  990.811   11.225  984.711   16.037  996.671   15.717  313.743   2.5558  315.646   2.4896 -1.902557 3.567936 
1 1 1   15    4   27 o  346.781   1.9720  1202.70   13.673  1223.63   19.621  1182.93   19.065  349.712   2.8052  343.849   2.7722 5.863098 3.943948 
1 1 1   15    4   28 o   91.643   1.4448   84.162   2.6067   84.871   3.4064   83.161   4.0491   92.112   1.8491   91.174   2.2205 0.9382477 2.889612 
1 1 1   15    4   29 o  150.161   1.1624  225.616   3.4898  229.828   4.9042  221.296   4.9671  151.582   1.6177  148.740   1.6697 2.841766 2.324826 
1 1 1   15    4   30 o  167.836   1.2323  281.856   4.1111  282.482   5.5202  281.076   6.1604  168.048   1.6424  167.624   1.8376 0.4247437 2.464592 
1 1 1   15    4   31 o   57.669   1.4572   33.267   1.6789   35.426   2.3975   31.190   2.3518   59.505   2.0145   55.833   2.1061 3.671772 2.914432 
1 1 1   15    4   32 o  176.050   1.1542  310.042   4.0632  310.567   5.8066  309.538   5.6877  176.196   1.6478  175.905   1.6167 0.2909393 2.308438 
1 1 1   15    4   33 o  183.098   1.2223  335.696   4.4531  332.495   6.6267  338.332   6.0131  182.297   1.8176  183.899   1.6349 -1.602356 2.444659 
1 1 1   15    4   34 o  181.345   1.2053  327.925   4.3291  336.779   6.6381  321.373   5.7105  183.462   1.8091  179.228   1.5931 4.233780 2.410571 
1 1 1   15    4   35 o  250.669   1.5502  629.204   7.7651  634.614   10.789  623.390   11.184  251.793   2.1425  249.545   2.2410 2.247772 3.100359 
1 1 1   15    4   36 o  199.787   1.1703  399.278   4.6691  396.829   6.4186  402.031   6.8045  199.140   1.6116  200.434   1.6974 -1.293930 2.340624 
1 1 1   15    4   37 o  244.241   1.4360  597.360   7.0045  599.618   9.6611  594.858   10.170  244.736   1.9738  243.746   2.0863 0.9891052 2.871976 
1 1 1   15    4   38 o   54.772   0.9862   29.950   1.0661   30.428   1.6526   29.610   1.3953   55.142   1.4985   54.401   1.2824 0.7414856 1.972313 
1 1 1   15    4   39 o   47.081   0.9393   22.330   0.8638   22.915   1.1162   21.456   1.3638   47.858   1.1662   46.304   1.4727 1.554691 1.878538 
1 1 1   15    4   40 o   94.208   0.9925   88.603   1.8674   84.712   2.5598   93.029   2.7304   92.004   1.3911   96.413   1.4160 -4.409035 1.985001 
1 1 1   15    4   41 o   47.749   1.1512   22.842   1.0977   22.542   1.5914   23.113   1.5161   47.449   1.6770   48.050   1.5776 -0.6003876 2.302432 
1 1 1   15    4   42 o   96.067   0.8549   92.338   1.6418   92.873   2.3616   91.837   2.2840   96.336   1.2257   95.798   1.1921 0.5373688 1.709839 
1 1 1   15    4   43 o   34.556   1.2981   11.963   0.8971   12.090   1.2752   11.838   1.2623   34.738   1.8355   34.374   1.8361 0.3638649 2.596230 
1 1 1   15    4   44 o  143.195   0.9156  205.238   2.6221  208.029   3.7321  202.518   3.6846  144.156   1.2945  142.234   1.2953 1.922501 1.831222 
1 1 1   15    4   45 o  110.750   0.7981  122.689   1.7671  125.867   2.5391  119.704   2.4609  112.140   1.1321  109.360   1.1251 2.779121 1.596115 
1 1 1   15    4   46 o   31.661   1.2037   10.045   0.7621   10.277   1.0861   9.8205   1.0697   32.021   1.6958   31.301   1.7087 0.7204456 2.407411 
1 1 1   15    4   47 o   38.326   1.0889   14.873   0.8224   13.706   1.2461   15.774   1.0946   36.972   1.6852   39.681   1.3793 -2.708519 2.177727 
1 1 1   15    4   48 o   60.445   0.7128   36.578   0.8617   36.962   1.2182   36.193   1.2189   60.763   1.0024   60.127   1.0136 0.6357727 1.425575 
1 1 1   15    4   49 o   66.027   0.6835   43.647   0.9025   43.895   1.2725   43.395   1.2802   66.217   0.9609   65.838   0.9723 0.3790665 1.366945 
1 1 1   15    4   50 o   36.929   0.8506   13.663   0.6279   13.564   0.8734   13.768   0.9034   36.792   1.1869   37.066   1.2187 -0.2743073 1.701167 
1 1 1   15    4   51 o   50.357   0.6701   25.400   0.6747   26.099   0.9552   24.703   0.9531   51.050   0.9356   49.664   0.9595 1.385452 1.340141 
1 1 1   15    4   52 o   17.761   1.4440   3.2094   0.5079   3.6162   0.7053   2.7714   0.7319   18.953   1.8607   16.569   2.2087 2.383598 2.888018 
1 1 1   15    4   53 o  102.859   0.6610  106.032   1.3597  106.485   1.9122  105.568   1.9338  103.084   0.9275  102.635   0.9421 0.4484024 1.322013 
1 1 1   15    4   54 o   24.797   0.8727   6.2006   0.4308   6.4958   0.5906   5.8649   0.6297   25.437   1.1610   24.158   1.3034 1.279037 1.745442 
1 1 1   15    4   55 o   27.106   0.7580   7.3832   0.4105   7.6439   0.5751   7.1123   0.5862   27.597   1.0420   26.615   1.1012 0.9825459 1.516032 
1 1 1   15    4   56 o   21.597   0.8467   4.6972   0.3654   4.4693   0.5171   4.9244   0.5163   21.070   1.2272   22.124   1.1669 -1.053862 1.693411 
1 1 1   15    4   57 o   23.856   0.6801   5.6906   0.3220   5.5002   0.4267   5.9425   0.4908   23.401   0.9116   24.312   1.0094 -0.9106178 1.360140 
1 1 1   15    4   58 o   23.071   0.6333   5.4204   0.2867   5.7709   0.3782   4.9473   0.4394   23.973   0.7889   22.170   0.9910 1.803122 1.266655 
1 1 1   15    4   59 o   17.035   0.7355   2.9481   0.2451   3.0337   0.3179   2.8228   0.3847   17.358   0.9158   16.711   1.1511 0.6471863 1.470937 
1 1 1   15    4   60 o   14.490   0.7601   2.1716   0.2127   2.3414   0.2743   1.9158   0.3367   15.241   0.8999   13.740   1.2253 1.500913 1.520253 
1 1 1   15    4   61 o   17.103   0.5658   2.8952   0.1856   2.7675   0.2294   3.1371   0.3157   16.585   0.6916   17.622   0.8957 -1.036638 1.131615 
1 1 1   15    4   62 o   18.348   0.5868   3.4105   0.2136   3.3274   0.3211   3.4765   0.2860   18.134   0.8853   18.562   0.7704 -0.4279919 1.173567 
1 1 1   15    4   63 o   6.4764   1.2349   0.4518   0.1618   0.4152   0.2108   0.5041   0.2523   6.1785   1.6674   6.7743   1.8221 -0.5957613 2.469842 
1 1 1   15    4   64 o   19.396   0.5167   3.8604   0.1953   3.5558   0.3064   4.0687   0.2534   18.714   0.8186   20.079   0.6309 -1.365868 1.033497 
1 1 1   15    4   65 o   3.9984   1.1912   0.0391   0.1656   0.1276   0.2357  -0.0474   0.2329   4.3765   1.7594   3.6202   1.6064 0.7563193 2.382441 
1 1 1   15    4   66 o   12.454   0.5885   1.5884   0.1464   1.6795   0.2128   1.5066   0.2018   12.793   0.8316   12.116   0.8329 0.6768961 1.177002 
1 1 1   15    4   67 f   5.1605   1.1554   0.3024   0.1349   0.3551   0.1917   0.2507   0.1898   5.5361   1.6255   4.7849   1.6424 0.7512321 2.310744 
1 1 1   15    4   68 o   9.2899   0.6517   0.9048   0.1206   0.8979   0.1631   0.9132   0.1790   9.2701   0.8798   9.3097   0.9615 -0.3962135E-01 1.303318 
1 1 1   15    4   69 o   6.1658   0.8527   0.4283   0.1013   0.4511   0.1459   0.4070   0.1408   6.3336   1.1953   5.9980   1.2164 0.3355660 1.705379 
1 1 1   15    4   70 o   7.6785   0.5802   0.6398   0.0826   0.5814   0.1426   0.6694   0.1014   7.3182   0.9740   8.0388   0.6309 -0.7206326 1.160443 
1 1 1   15    4   71 o   7.2271   0.5407   0.5520   0.0723   0.5769   0.1301   0.5408   0.0870   7.2552   0.8965   7.1989   0.6046 0.5630398E-01 1.081323 
1 1 1   15    4   72 o   9.1361   0.4442   0.8808   0.0805   0.8253   0.1192   0.9273   0.1091   8.8370   0.6747   9.4351   0.5781 -0.5981407 0.8884502 
1 1 1   15    4   73 o   3.0530   0.8305   0.0881   0.0680   0.1135   0.1193   0.0759   0.0828   3.2983   1.2731   2.8078   1.0668 0.4904263 1.660992 
1 1 1   15    4   74 o   6.8754   0.4065   0.5080   0.0492   0.4562   0.0925   0.5285   0.0582   6.5538   0.7055   7.1970   0.4040 -0.6431975 0.8129745 
1 1 1   15    4   75 o   2.5848   0.7320   0.0515   0.0572   0.0566   0.0846   0.0472   0.0777   2.6528   1.0589   2.5169   1.0111 0.1359441 1.464090 
1 1 1   15    4   76 o   3.4247   0.7133   0.1280   0.0495   0.1642   0.0877   0.1110   0.0600   3.7210   1.1015   3.1284   0.9065 0.5925293 1.426558 
1 1 1   15    4   77 f   5.3055   0.5597   0.3018   0.0592   0.2740   0.0806   0.3344   0.0873   5.0377   0.7998   5.5734   0.7831 -0.5356317 1.119302 
1 1 1   15    4   78 o   3.8764   0.7127   0.1743   0.0558   0.1958   0.0819   0.1556   0.0763   4.0998   1.0053   3.6530   1.0105 0.4468167 1.425404 
1 1 1   15    5    0 o  122.029   1.8404  149.122   6.3456  149.122   6.3456  149.122   6.3456  122.029   2.6027  122.029   2.6027 0.000000 0.000000 
1 1 1   15    5    1 o   89.154   2.0309   79.236   3.6040   82.046   5.4048   76.986   4.8361   90.572   2.9837   87.736   2.7561 2.836456 4.061809 
1 1 1   15    5    2 o  230.100   1.6029  529.589   7.3688  527.751   10.659  531.271   10.199  229.717   2.3200  230.483   2.2124 -0.7657166 3.205793 
1 1 1   15    5    3 o  255.479   1.5376  652.740   7.8563  651.443   11.073  654.055   11.148  255.223   2.1693  255.734   2.1796 -0.5109406 3.075171 
1 1 1   15    5    4 f  202.935   1.4810  411.516   5.9805  415.236   8.9369  408.499   8.0481  203.764   2.1929  202.106   1.9911 1.658112 2.961974 
1 1 1   15    5    5 o  271.672   1.5987  738.089   8.6862  741.850   12.361  734.419   12.209  272.356   2.2692  270.989   2.2527 1.367279 3.197472 
1 1 1   15    5    6 o  289.685   1.6562  839.234   9.5953  842.953   13.631  835.580   13.510  290.321   2.3475  289.049   2.3369 1.272186 3.312415 
1 1 1   15    5    7 o  537.704   2.7065  2891.42   29.100  2923.82   41.659  2860.55   40.666  540.644   3.8528  534.764   3.8023 5.880188 5.413050 
1 1 1   15    5    8 o  408.457   2.1320  1668.55   17.415  1680.42   24.796  1656.99   24.466  409.890   3.0247  407.023   3.0055 2.866699 4.263989 
1 1 1   15    5    9 o  185.145   1.3785  342.792   5.1044  346.633   7.2523  339.020   7.1856  186.173   1.9477  184.117   1.9514 2.055984 2.757067 
1 1 1   15    5   10 o  200.337   1.8297  401.358   7.3170  402.258   10.690  400.564   10.036  200.548   2.6653  200.127   2.5075 0.4208221 3.659383 
1 1 1   15    5   11 o  169.316   1.6172  286.074   5.4387  292.039   8.2246  281.439   7.2501  170.880   2.4066  167.752   2.1609 3.127731 3.234379 
1 1 1   15    5   12 o  243.619   1.9784  590.497   9.4721  577.401   12.239  610.057   14.957  240.272   2.5469  246.965   3.0282 -6.692902 3.956848 
1 1 1   15    5   13 o  383.848   2.2537  1474.36   17.286  1458.85   24.909  1488.78   24.007  381.897   3.2612  385.799   3.1113 -3.901886 4.507318 
1 1 1   15    5   14 o  885.672   4.3343  7851.74   76.775  7879.11  108.961  7824.75  108.195  887.204   6.1407  884.141   6.1186 3.063171 8.668678 
1 1 1   15    5   15 o  106.419   2.4024  113.549   5.1011  107.354   7.3278  119.374   7.1055  103.594   3.5368  109.243   3.2522 -5.648499 4.804728 
1 1 1   15    5   16 o  641.271   3.3203  4114.74   42.584  4123.54   60.297  4105.98   60.149  641.956   4.6963  640.587   4.6949 1.368835 6.640592 
1 1 1   15    5   17 o  247.425   1.6161  612.274   7.9973  609.344   11.288  615.226   11.331  246.831   2.2867  248.019   2.2844 -1.188416 3.232224 
1 1 1   15    5   18 o  213.197   1.5425  455.593   6.5409  464.869   8.8511  444.433   9.7089  215.595   2.0527  210.799   2.3029 4.795288 3.084940 
1 1 1   15    5   19 o  198.278   1.7419  393.217   6.8627  393.210   9.1968  393.225   10.309  198.279   2.3192  198.278   2.5996 0.3814697E-03 3.483742 
1 1 1   15    5   20 o  181.413   1.3963  329.168   5.0658  330.739   7.1258  327.563   7.2031  181.850   1.9593  180.975   1.9901 0.8755798 2.792689 
1 1 1   15    5   21 o  254.566   1.6358  648.156   8.3263  647.667   11.638  648.669   11.917  254.468   2.2867  254.664   2.3398 -0.1956787 3.271688 
1 1 1   15    5   22 o  276.316   2.1306  761.320   11.317  772.735   18.878  754.916   14.140  277.914   3.3964  274.719   2.5735 3.194733 4.261231 
1 1 1   15    5   23 o   47.294   2.8928   22.106   2.6683   29.870   4.0173   15.976   3.5695   54.636   3.6764   39.952   4.4673 14.68465 5.785521 
1 1 1   15    5   24 o  155.061   1.3582  239.501   4.1219  235.810   5.2894  245.208   6.5774  153.549   1.7224  156.573   2.1004 -3.024185 2.716312 
1 1 1   15    5   25 o  124.526   1.2496  155.114   3.1107  155.690   4.3368  154.503   4.4645  124.765   1.7380  124.288   1.7961 0.4773331 2.499269 
1 1 1   15    5   26 o   54.136   2.4021   29.034   2.5529   30.836   4.0676   27.864   3.2791   55.504   3.6642   52.768   3.1071 2.736042 4.804202 
1 1 1   15    5   27 f   84.306   1.4263   71.074   2.4035   74.527   3.4327   67.752   3.3663   86.315   1.9885   82.297   2.0452 4.017799 2.852558 
1 1 1   15    5   28 o  218.359   1.4344  476.802   6.2604  482.288   9.0345  471.734   8.6830  219.566   2.0574  217.152   1.9993 2.413284 2.868773 
1 1 1   15    5   29 o  246.423   1.6389  607.220   8.0739  619.410   11.628  595.871   11.219  248.809   2.3368  244.038   2.2987 4.771164 3.277878 
1 1 1   15    5   30 o  448.343   2.4446  2012.87   21.920  2004.17   30.860  2021.73   31.141  447.366   3.4491  449.319   3.4654 -1.953217 4.889277 
1 1 1   15    5   31 o  146.231   1.3375  213.542   3.7786  212.404   4.7569  215.487   6.2201  145.714   1.6323  146.749   2.1193 -1.034912 2.675035 
1 1 1   15    5   32 o   57.414   1.3371   32.971   1.5350   32.051   2.1505   33.927   2.1917   56.598   1.8998   58.230   1.8820 -1.632664 2.674134 
1 1 1   15    5   33 o   35.197   2.6020   12.510   1.7889   11.970   2.8208   12.874   2.3137   34.546   4.0825   35.848   3.2271 -1.301239 5.203968 
1 1 1   15    5   34 o   92.898   0.9594   86.330   1.7825   85.927   2.5046   86.743   2.5373   92.679   1.3512   93.118   1.3624 -0.4384079 1.918832 
1 1 1   15    5   35 o  231.460   1.6907  536.190   7.7713  533.940   10.380  539.059   11.722  230.927   2.2476  231.993   2.5263 -1.066116 3.381410 
1 1 1   15    5   36 o  200.730   1.1552  403.122   4.6366  398.750   6.4744  407.724   6.6431  199.614   1.6217  201.845   1.6456 -2.231400 2.310410 
1 1 1   15    5   37 o  135.696   0.9408  183.686   2.5132  181.198   3.2666  187.294   3.9342  134.579   1.2136  136.812   1.4378 -2.232437 1.881558 
1 1 1   15    5   38 o   44.593   1.0072   19.900   0.8974   21.064   1.2782   18.768   1.2603   45.880   1.3930   43.306   1.4551 2.574333 2.014351 
1 1 1   15    5   39 o   37.399   1.0269   13.967   0.7672   13.260   1.0564   14.757   1.1160   36.399   1.4511   38.398   1.4532 -1.999611 2.053709 
1 1 1   15    5   40 o   80.962   0.7202   65.496   1.1583   64.887   1.5471   66.274   1.7472   80.536   0.9605   81.389   1.0734 -0.8523407 1.440385 
1 1 1   15    5   41 o  113.877   0.8679  129.717   1.9759  127.976   2.7482  131.579   2.8429  113.087   1.2151  114.666   1.2396 -1.578804 1.735831 
1 1 1   15    5   42 o  105.943   0.8358  112.319   1.7707  112.059   2.4829  112.588   2.5259  105.818   1.1732  106.067   1.1907 -0.2486343 1.671565 
1 1 1   15    5   43 o   46.103   1.0232   21.262   0.9425   19.961   1.3133   22.645   1.3536   44.648   1.4707   47.557   1.4231 -2.909176 2.046481 
1 1 1   15    5   44 o  121.977   0.8433  148.923   2.0569  148.667   2.8830  149.189   2.9354  121.871   1.1828  122.083   1.2022 -0.2121735 1.686522 
1 1 1   15    5   45 o   19.767   1.9192   3.9291   0.7586   3.9089   1.0633   3.9500   1.0826   19.715   2.6967   19.818   2.7314 -0.1021156 3.838367 
1 1 1   15    5   46 o   66.115   0.7497   43.745   0.9911   43.342   1.3826   44.171   1.4214   65.802   1.0506   66.427   1.0699 -0.6248856 1.499461 
1 1 1   15    5   47 o   77.566   0.7380   60.037   1.1374   58.608   1.5154   61.881   1.7210   76.517   0.9903   78.616   1.0946 -2.098839 1.476049 
1 1 1   15    5   48 o   26.500   1.2358   7.0477   0.6547   6.7836   0.9226   7.3156   0.9293   25.998   1.7743   27.001   1.7208 -1.003113 2.471668 
1 1 1   15    5   49 o   11.163   2.4034   1.2715   0.5847   1.2307   0.8248   1.3126   0.8289   11.014   3.4030   11.312   3.3949 -0.2984123 4.806799 
1 1 1   15    5   50 o   66.422   0.6473   44.150   0.8596   45.838   1.2322   42.550   1.1998   67.659   0.9106   65.186   0.9203 2.472832 1.294673 
1 1 1   15    5   51 o   32.183   0.8869   10.379   0.5700   9.6236   0.7951   11.179   0.8176   30.976   1.2834   33.389   1.2244 -2.413330 1.773781 
1 1 1   15    5   52 o   23.397   1.0774   5.4969   0.5035   5.1048   0.7011   5.9145   0.7234   22.533   1.5556   24.260   1.4910 -1.726578 2.154775 
1 1 1   15    5   53 o   38.443   0.6731   14.830   0.5168   15.173   0.7180   14.461   0.7446   38.907   0.9228   37.978   0.9802 0.9291840 1.346238 
1 1 1   15    5   54 o   11.979   1.7468   1.5532   0.4102   2.0530   0.5619   0.9830   0.6002   14.242   1.9727   9.7153   2.8833 4.527090 3.493568 
1 1 1   15    5   55 o   47.740   0.6138   22.708   0.5717   23.530   0.9231   22.197   0.7282   48.422   0.9532   47.058   0.7737 1.363548 1.227668 
1 1 1   15    5   56 o   11.416   1.5152   1.3770   0.3344   1.5259   0.4511   1.1955   0.4981   12.250   1.8412   10.582   2.4070 1.668647 3.030433 
1 1 1   15    5   57 o   26.170   0.6118   6.8489   0.3178   6.6417   0.4217   7.1215   0.4837   25.720   0.8197   26.620   0.9084 -0.9007130 1.223599 
1 1 1   15    5   58 o   41.916   0.4728   17.685   0.3950   18.674   0.5476   16.613   0.5704   43.148   0.6346   40.684   0.7010 2.464954 0.9456046 
1 1 1   15    5   59 o   8.1170   1.5391   0.7059   0.2522   0.6827   0.3298   0.7386   0.3914   7.9640   2.0569   8.2700   2.2899 -0.3060431 3.078119 
1 1 1   15    5   60 o   9.4977   1.2072   0.9432   0.2202   0.9292   0.2857   0.9637   0.3458   9.5190   1.5006   9.4764   1.8915 0.4263306E-01 2.414458 
1 1 1   15    5   61 o   20.327   0.5176   4.1916   0.2045   4.2926   0.2621   4.0345   0.3271   20.661   0.6343   19.993   0.8180 0.6675930 1.035128 
1 1 1   15    5   62 o   26.200   0.3847   6.9489   0.1952   7.1104   0.2486   6.6890   0.3153   26.617   0.4669   25.782   0.6115 0.8343487 0.7693847 
1 1 1   15    5   63 o   4.0849   1.1872   0.0614   0.1614   0.1572   0.2078  -0.0844   0.2563   4.4394   1.6891   3.7305   1.6687 0.7088349 2.374364 
1 1 1   15    5   64 o   5.6585   1.1630   0.3572   0.1401   0.3986   0.1814   0.2960   0.2206   6.0183   1.5083   5.2988   1.7706 0.7195487 2.325929 
1 1 1   15    5   65 o   19.549   0.2965   3.9774   0.0990   4.1109   0.1147   3.5859   0.1964   20.248   0.2832   18.850   0.5210 1.397623 0.5929990 
1 1 1   15    5   66 o   7.0921   0.8350   0.5525   0.1110   0.5973   0.1432   0.4849   0.1759   7.5859   0.9435   6.5983   1.3780 0.9876413 1.670059 
1 1 1   15    5   67 o   2.8345   0.9012  -0.0602   0.1073  -0.1171   0.1441   0.0105   0.1606   2.4899   1.1653   3.1791   1.3751 -0.6891811 1.802481 
1 1 1   15    5   68 o   10.196   0.5241   1.0700   0.1065   1.2103   0.1561   0.9481   0.1455   10.827   0.7211   9.5652   0.7608 1.261456 1.048224 
1 1 1   15    5   69 o   11.462   0.3722   1.3401   0.0844   1.3531   0.1295   1.3305   0.1113   11.493   0.5633   11.431   0.4868 0.6168556E-01 0.7444919 
1 1 1   15    5   70 o   5.3865   0.7949   0.3249   0.0811   0.3943   0.1325   0.2834   0.1025   5.8054   1.1822   4.9676   1.0630 0.8378062 1.589810 
1 1 1   15    5   71 o   3.2970   0.8050   0.1241   0.0715   0.0131   0.1241   0.1794   0.0875   2.7061   1.1896   3.8880   1.0849 -1.181867 1.609987 
1 1 1   15    5   72 o   5.1113   0.6886   0.2970   0.0646   0.2926   0.1124   0.2993   0.0789   4.9328   1.1575   5.2899   0.7461 -0.3570352 1.377112 
1 1 1   15    5   73 o   4.3986   0.6986   0.2290   0.0596   0.1871   0.0980   0.2536   0.0750   3.9386   1.1644   4.8586   0.7721 -0.9199884 1.397104 
1 1 1   15    5   74 o   3.8757   0.6902   0.1726   0.0529   0.1819   0.0827   0.1662   0.0687   3.9362   1.0364   3.8153   0.9120 0.1209030 1.380476 
1 1 1   15    5   75 o   2.2370   0.6892   0.0042   0.0573   0.0083   0.0873   0.0012   0.0760   2.3257   1.0100   2.1484   0.9379 0.1773112 1.378318 
1 1 1   15    5   76 o   5.4157   0.5460   0.3186   0.0580   0.3396   0.0770   0.2910   0.0883   5.6671   0.6792   5.1643   0.8550 0.5027766 1.091932 
1 1 1   15    5   77 o   5.2462   0.5115   0.2919   0.0534   0.2817   0.0714   0.3050   0.0804   5.1552   0.6923   5.3371   0.7532 -0.1819024 1.023043 
1 1 1   15    5   78 f   2.5431   0.7448   0.0136   0.0669   0.0981   0.0969  -0.0633   0.0924   3.0808   1.1586   2.0054   0.9364 1.075399 1.489689 
1 1 1   15    6    0 o   80.711   2.0191   65.393   4.5967   65.393   4.5967   65.393   4.5967   80.711   2.8554   80.711   2.8554 0.000000 0.000000 
1 1 1   15    6    1 o  246.278   1.5248  606.474   7.5097  600.196   10.513  613.015   10.730  244.977   2.1458  247.579   2.1671 -2.602081 3.049690 
1 1 1   15    6    2 o   85.275   2.2233   72.761   3.7702   72.466   5.6351   73.000   5.0729   85.117   3.3102   85.432   2.9690 -0.3153687 4.446600 
1 1 1   15    6    3 o  421.595   2.1959  1777.72   18.515  1770.77   26.057  1784.81   26.313  420.763   3.0964  422.426   3.1145 -1.663544 4.391806 
1 1 1   15    6    4 o  214.690   1.4486  460.835   6.2192  467.813   8.8925  454.155   8.7013  216.280   2.0558  213.100   2.0416 3.180328 2.897295 
1 1 1   15    6    5 o  225.473   1.4737  507.422   6.6368  527.380   9.6962  489.830   9.1035  229.636   2.1112  221.311   2.0567 8.325516 2.947425 
1 1 1   15    6    6 o  100.020   1.6604  100.051   3.3195   95.514   4.6667  104.698   4.7229   97.725   2.3877  102.316   2.3080 -4.591003 3.320812 
1 1 1   15    6    7 o  699.140   3.4581  4890.06   48.348  4930.24   69.012  4851.33   67.755  701.958   4.9157  696.322   4.8652 5.636292 6.916227 
1 1 1   15    6    8 o  316.700   1.8563  1001.91   11.682  1013.95   17.593  992.419   15.624  318.396   2.7628  315.003   2.4800 3.392487 3.712593 
1 1 1   15    6    9 o  560.625   2.8767  3144.88   32.240  3123.91   46.223  3164.75   44.991  558.800   4.1359  562.449   3.9996 -3.648682 5.753469 
1 1 1   15    6   10 o  100.255   1.7413  100.994   3.4720   95.050   5.0933  106.154   4.7455   97.485   2.6123  103.024   2.3031 -5.538597 3.482626 
1 1 1   15    6   11 o  398.675   2.0885  1588.95   16.645  1563.30   23.136  1616.48   23.966  395.342   2.9261  402.008   2.9808 -6.665741 4.177000 
1 1 1   15    6   12 o  484.102   2.5854  2345.37   24.937  2355.95   33.864  2332.83   36.859  485.303   3.4890  482.901   3.8164 2.402313 5.170889 
1 1 1   15    6   13 o  581.077   2.9013  3377.30   33.710  3343.96   47.112  3412.28   48.256  578.140   4.0744  584.013   4.1314 -5.873108 5.802562 
1 1 1   15    6   14 o  261.694   1.6100  684.713   8.4219  691.219   12.139  678.675   11.694  262.891   2.3088  260.496   2.2445 2.395111 3.220032 
1 1 1   15    6   15 o  247.393   2.0983  612.903   10.305  618.255   13.792  606.139   15.505  248.620   2.7737  246.165   3.1494 2.455780 4.196695 
1 1 1   15    6   16 o  166.932   1.3788  278.587   4.5998  281.300   6.6505  276.100   6.3688  167.710   1.9828  166.154   1.9165 1.556595 2.757610 
1 1 1   15    6   17 o  152.093   1.7265  230.593   5.2104  225.470   6.9121  237.334   7.9295  150.144   2.3018  154.041   2.5738 -3.896393 3.452964 
1 1 1   15    6   18 o  314.612   2.2494  990.168   14.153  1001.87   20.022  978.480   20.008  316.471   3.1633  312.753   3.1988 3.717529 4.498723 
1 1 1   15    6   19 o   97.512   1.8195   95.154   3.5459   99.359   5.0150   90.950   5.0143   99.667   2.5159   95.356   2.6292 4.311646 3.639034 
1 1 1   15    6   20 o  242.087   2.8773  590.872   13.540  606.110   17.347  567.116   21.659  246.132   3.5239  238.043   4.5495 8.088760 5.754645 
1 1 1   15    6   21 o  146.047   2.1022  213.215   6.0456  212.441   7.8800  214.324   9.4257  145.730   2.7036  146.364   3.2199 -0.6344147 4.204493 
1 1 1   15    6   22 o   54.707   2.4979   30.293   2.6952   32.601   3.6150   27.405   4.0443   57.083   3.1664   52.330   3.8642 4.753185 4.995816 
1 1 1   15    6   23 o  185.490   1.8294  343.948   6.6796  342.830   8.7003  345.552   10.424  185.129   2.3498  185.851   2.8045 -0.7217407 3.658815 
1 1 1   15    6   24 o  380.112   2.3841  1445.76   18.123  1436.65   25.450  1455.13   25.815  378.899   3.3584  381.326   3.3849 -2.427704 4.768252 
1 1 1   15    6   25 o  404.376   2.5101  1636.33   20.295  1619.29   28.340  1654.28   29.078  402.218   3.5229  406.534   3.5764 -4.316193 5.020100 
1 1 1   15    6   26 o  142.923   1.1990  204.180   3.4258  209.234   4.9316  199.466   4.7623  144.631   1.7049  141.215   1.6862 3.415985 2.397902 
1 1 1   15    6   27 o  249.781   1.5000  623.916   7.4910  634.037   10.761  614.401   10.434  251.744   2.1374  247.817   2.1052 3.927246 3.000021 
1 1 1   15    6   28 o   89.979   1.3006   81.240   2.3294   83.961   3.1766   78.074   3.4262   91.616   1.7337   88.342   1.9392 3.273636 2.601132 
1 1 1   15    6   29 o   56.101   1.5208   31.591   1.6963   32.529   2.2980   30.468   2.5143   57.021   2.0151   55.181   2.2782 1.839935 3.041537 
1 1 1   15    6   30 o  240.255   1.4398  577.490   6.9161  574.970   9.6434  580.159   9.9243  239.717   2.0114  240.793   2.0608 -1.075836 2.879673 
1 1 1   15    6   31 o  164.202   1.2471  269.400   4.0626  266.992   5.4008  272.538   6.1657  163.363   1.6530  165.041   1.8679 -1.677872 2.494291 
1 1 1   15    6   32 o   72.964   1.0905   53.299   1.5895   54.210   2.2076   52.318   2.2906   73.613   1.4995   72.315   1.5837 1.297821 2.180973 
1 1 1   15    6   33 o   90.061   0.9734   81.187   1.7524   83.336   2.4614   78.978   2.4955   91.271   1.3484   88.851   1.4043 2.419945 1.946866 
1 1 1   15    6   34 o   73.072   0.9359   53.358   1.3661   54.589   1.9893   52.259   1.8795   73.868   1.3465   72.276   1.3002 1.592476 1.871785 
1 1 1   15    6   35 o   71.791   1.0447   51.531   1.4934   51.992   2.2232   51.152   2.0159   72.081   1.5421   71.501   1.4097 0.5808563 2.089345 
1 1 1   15    6   36 o   38.965   1.2354   15.218   0.9615   15.837   1.3448   14.570   1.3752   39.779   1.6903   38.152   1.8022 1.626736 2.470850 
1 1 1   15    6   37 o   55.072   0.9048   30.348   0.9963   30.439   1.3940   30.252   1.4244   55.156   1.2637   54.987   1.2952 0.1696930 1.809567 
1 1 1   15    6   38 f   58.677   0.8316   34.434   0.9757   35.373   1.3948   33.535   1.3655   59.459   1.1729   57.894   1.1793 1.565254 1.663255 
1 1 1   15    6   39 o   32.641   1.1829   10.634   0.7708   9.8259   1.0591   11.544   1.1241   31.327   1.6903   33.956   1.6552 -2.628839 2.365775 
1 1 1   15    6   40 o   11.851   2.5916   1.4077   0.6779   1.5405   0.9437   1.2661   0.9745   12.278   3.6076   11.424   3.7216 0.8536110 5.183139 
1 1 1   15    6   41 o   88.536   0.7089   78.194   1.2469   76.487   1.6618   80.393   1.8863   87.436   0.9503   89.636   1.0522 -2.200340 1.417832 
1 1 1   15    6   42 o   72.507   0.8345   52.608   1.2098   54.246   1.7218   51.011   1.7002   73.622   1.1693   71.392   1.1908 2.230186 1.668908 
1 1 1   15    6   43 o  116.328   0.8385  135.457   1.9507  136.614   2.7521  134.289   2.7654  116.828   1.1778  115.828   1.1937 0.9999847 1.676992 
1 1 1   15    6   44 o   78.831   0.8192   62.256   1.2890   63.092   1.7756   61.324   1.8743   79.393   1.1182   78.268   1.1974 1.125626 1.638306 
1 1 1   15    6   45 o   24.031   1.5486   5.7946   0.7439   5.5371   1.0381   6.0663   1.0666   23.482   2.2104   24.580   2.1696 -1.098476 3.097243 
1 1 1   15    6   46 o   48.157   0.8623   23.185   0.8286   22.671   1.1289   23.787   1.2202   47.581   1.1863   48.734   1.2519 -1.153225 1.724658 
1 1 1   15    6   47 o   83.330   0.7054   69.426   1.1741   67.844   1.6129   71.208   1.7123   82.323   0.9796   84.336   1.0152 -2.012672 1.410758 
1 1 1   15    6   48 o   28.445   1.1549   8.1086   0.6547   7.2076   0.9082   9.0833   0.9446   26.798   1.6946   30.092   1.5696 -3.293339 2.309815 
1 1 1   15    6   49 o   19.761   1.4945   3.9336   0.5899   4.1812   0.8371   3.6894   0.8314   20.382   2.0535   19.139   2.1719 1.243597 2.988970 
1 1 1   15    6   50 o   51.781   0.6739   26.858   0.6979   26.539   0.9899   27.173   0.9840   51.475   0.9615   52.087   0.9445 -0.6123314 1.347859 
1 1 1   15    6   51 o   7.9964   2.1671   0.3728   0.5076  -0.0170   0.7178   0.7627   0.7179   6.8617   2.9363   9.1310   3.1879 -2.269247 4.334141 
1 1 1   15    6   52 o   31.133   0.7989   9.7242   0.4973   10.058   0.7063   9.3966   0.7002   31.663   1.1154   30.602   1.1440 1.060816 1.597746 
1 1 1   15    6   53 o   46.300   0.5815   21.455   0.5378   21.007   0.7396   21.958   0.7835   45.789   0.8076   46.811   0.8369 -1.022045 1.163007 
1 1 1   15    6   54 o   18.460   1.1257   3.4771   0.4098   4.0735   0.5737   2.8559   0.5856   20.111   1.4264   16.810   1.7418 3.301142 2.251375 
1 1 1   15    6   55 o   9.4780   1.8683   0.9545   0.3681   1.0338   0.5209   0.8754   0.5202   9.8378   2.6058   9.1182   2.6781 0.7195950 3.736598 
1 1 1   15    6   56 o   34.552   0.5643   11.982   0.3897   12.050   0.5421   11.910   0.5606   34.655   0.7821   34.448   0.8137 0.2067070 1.128607 
1 1 1   15    6   57 o   50.361   0.4796   25.455   0.4812   25.591   0.6539   25.294   0.7108   50.515   0.6473   50.206   0.7079 0.3084488 0.9591860 
1 1 1   15    6   58 o   17.625   0.8212   3.1656   0.2828   3.2641   0.3663   3.0204   0.4449   17.990   1.0181   17.261   1.2887 0.7289276 1.642346 
1 1 1   15    6   59 o   34.049   0.4452   11.630   0.2997   11.574   0.3945   11.706   0.4609   33.962   0.5808   34.136   0.6750 -0.1735382 0.8904914 
1 1 1   15    6   60 o   23.772   0.4943   5.7297   0.2308   5.9338   0.3025   5.4452   0.3571   24.299   0.6224   23.246   0.7681 1.052120 0.9885885 
1 1 1   15    6   61 o   10.705   0.9219   1.1230   0.1929   0.8974   0.2449   1.4913   0.3130   9.3518   1.3096   12.058   1.2980 -2.706301 1.843850 
1 1 1   15    6   62 o   21.695   0.4227   4.7391   0.1754   4.7412   0.2183   4.7354   0.2946   21.723   0.5024   21.667   0.6799 0.5563736E-01 0.8453580 
1 1 1   15    6   63 o   16.189   0.4691   2.5780   0.1454   2.4202   0.1789   2.8855   0.2497   15.498   0.5771   16.880   0.7397 -1.382751 0.9382129 
1 1 1   15    6   64 f   23.804   0.3082   5.7953   0.1399   6.0416   0.1756   5.3664   0.2317   24.531   0.3579   23.076   0.5019 1.455055 0.6164637 
1 1 1   15    6   65 o   5.1034   1.1341   0.2863   0.1363   0.3927   0.1848   0.1591   0.2020   5.8959   1.5474   4.3110   1.6583 1.584986 2.268105 
1 1 1   15    6   66 o   12.013   0.4583   1.5143   0.1064   1.6961   0.1396   1.2623   0.1644   12.934   0.5396   11.091   0.7409 1.842541 0.9165383 
1 1 1   15    6   67 o   13.561   0.3469   1.9237   0.0889   2.0742   0.1119   1.6650   0.1467   14.340   0.3901   12.783   0.5736 1.556665 0.6937090 
1 1 1   15    6   68 o   12.022   0.3705   1.5597   0.0825   1.7699   0.1038   1.1997   0.1359   13.235   0.3923   10.809   0.6285 2.426020 0.7409464 
1 1 1   15    6   69 o   3.2216   0.8786   0.0942   0.0805   0.1132   0.1113   0.0733   0.1166   3.3562   1.2458   3.0869   1.2391 0.2692981 1.757130 
1 1 1   15    6   70 f   7.6815   0.5017   0.5967   0.0750   0.7556   0.1249   0.5069   0.0939   8.4264   0.7409   6.9365   0.6767 1.489923 1.003419 
1 1 1   15    6   71 o   5.6072   0.6801   0.3461   0.0722   0.3890   0.1195   0.3215   0.0907   5.7755   1.0746   5.4389   0.8338 0.3366399 1.360132 
1 1 1   15    6   72 o   7.1421   0.4845   0.5419   0.0656   0.5330   0.1113   0.5465   0.0811   7.0315   0.7913   7.2527   0.5593 -0.2211609 0.9690632 
1 1 1   15    6   73 o   4.5004   0.5782   0.2217   0.0505   0.2714   0.0737   0.1778   0.0693   5.0444   0.7306   3.9564   0.8963 1.087979 1.156394 
1 1 1   15    6   74 o   5.1598   0.4546   0.2818   0.0433   0.2746   0.0770   0.2851   0.0524   5.0609   0.7603   5.2588   0.4985 -0.1978788 0.9091303 
1 1 1   15    6   75 o   2.5645   0.7170   0.0375   0.0602  -0.0398   0.0894   0.1017   0.0815   2.0797   0.9511   3.0493   1.0731 -0.9696212 1.433914 
1 1 1   15    6   76 o   2.5986   0.8025   0.0096   0.0709  -0.0080   0.0833   0.0560   0.1354   2.1784   0.9644   3.0187   1.2831 -0.8402128 1.605088 
1 1 1   15    6   77 o   3.4248   0.7786   0.1350   0.0598   0.1234   0.0785   0.1510   0.0924   3.2769   1.0556   3.5727   1.1449 -0.2957726 1.557274 
1 1 1   15    7    0 o  312.940   1.7526  979.573   15.511  979.573   15.511  979.573   15.511  312.940   2.4786  312.940   2.4786 0.000000 0.000000 
1 1 1   15    7    1 o  112.523   1.6630  126.694   3.7142  126.117   5.6012  127.146   4.9620  112.293   2.4940  112.752   2.2004 -0.4588165 3.325929 
1 1 1   15    7    2 o  255.931   1.5648  654.870   8.0077  645.789   11.176  664.449   11.479  254.109   2.1992  257.753   2.2267 -3.644653 3.129615 
1 1 1   15    7    3 o  438.215   2.2678  1920.81   19.875  1918.14   28.050  1923.50   28.166  437.909   3.2027  438.521   3.2115 -0.6119080 4.535535 
1 1 1   15    7    4 o  747.034   3.6847  5584.34   55.052  5599.37   78.089  5569.49   77.623  748.033   5.2196  746.036   5.2024 1.997070 7.369467 
1 1 1   15    7    5 o  442.114   2.6273  1954.95   23.228  1931.02   32.542  1979.81   33.167  439.356   3.7034  444.872   3.7276 -5.515686 5.254589 
1 1 1   15    7    6 o  194.482   1.4598  378.225   5.6705  377.316   7.8137  379.236   8.2420  194.236   2.0114  194.728   2.1163 -0.4922180 2.919647 
1 1 1   15    7    7 o   65.514   2.3915   43.126   3.1141   40.911   4.5972   45.004   4.2332   63.951   3.5943   67.076   3.1555 -3.125233 4.782941 
1 1 1   15    7    8 o  125.775   1.5418  158.210   3.8704  158.268   5.6596  158.160   5.3048  125.796   2.2495  125.754   2.1092 0.4221344E-01 3.083678 
1 1 1   15    7    9 o  135.062   1.4709  182.448   3.9713  175.079   5.5915  189.949   5.6415  132.309   2.1130  137.814   2.0468 -5.504929 2.941781 
1 1 1   15    7   10 o  213.966   1.4837  457.907   6.3394  458.580   8.7305  457.157   9.2200  214.133   2.0386  213.799   2.1562 0.3339233 2.967337 
1 1 1   15    7   11 o  102.235   1.7720  105.302   3.5900  111.540   4.8528   97.761   5.3356  105.605   2.2976   98.865   2.6984 6.740601 3.544087 
1 1 1   15    7   12 o  222.152   1.6301  493.580   7.2427  494.859   10.280  492.319   10.206  222.438   2.3108  221.866   2.2999 0.5714111 3.260288 
1 1 1   15    7   13 o  254.843   1.6596  649.089   8.4385  656.069   12.398  643.065   11.518  256.117   2.4204  253.568   2.2712 2.548431 3.319129 
1 1 1   15    7   14 o  194.404   1.4261  377.877   5.5407  380.388   8.0031  375.567   7.6785  195.023   2.0518  193.784   1.9812 1.238815 2.852227 
1 1 1   15    7   15 o   42.504   3.8267   19.024   3.0192   13.004   4.3673   24.534   4.1787   35.490   6.3854   49.518   4.2193 -14.02812 7.653459 
1 1 1   15    7   16 o  279.403   1.6754  780.817   9.3622  783.069   13.219  778.551   13.261  279.807   2.3622  278.999   2.3766 0.8088074 3.350820 
1 1 1   15    7   17 o  135.501   1.4814  183.867   4.0052  187.383   5.5090  179.926   5.8333  136.878   2.0124  134.125   2.1746 2.753189 2.962841 
1 1 1   15    7   18 o  126.396   1.7643  158.964   4.4373  167.709   6.6860  152.079   5.9321  129.485   2.5818  123.306   2.4054 6.178986 3.528674 
1 1 1   15    7   19 o  206.514   1.6734  426.602   6.9110  427.917   9.7163  425.256   9.8321  206.837   2.3488  206.192   2.3842 0.6449127 3.346825 
1 1 1   15    7   20 o  177.990   1.7387  316.798   6.1322  316.172   8.1340  317.624   9.3338  177.790   2.2875  178.191   2.6190 -0.4009857 3.477382 
1 1 1   15    7   21 o  474.118   2.9138  2249.86   27.630  2248.08   39.067  2251.65   39.081  473.930   4.1216  474.306   4.1198 -0.3761597 5.827566 
1 1 1   15    7   22 o  588.519   3.5640  3468.28   41.946  3442.11   58.842  3495.32   59.811  586.265   5.0184  590.772   5.0621 -4.507080 7.128057 
1 1 1   15    7   23 o  259.273   1.7864  672.266   9.2604  681.955   13.298  663.143   12.903  261.085   2.5466  257.461   2.5059 3.624390 3.572803 
1 1 1   15    7   24 o  239.847   1.6780  575.348   8.0479  584.817   11.521  566.323   11.247  241.774   2.3825  237.921   2.3636 3.852798 3.356085 
1 1 1   15    7   25 o  345.693   2.0325  1195.66   14.020  1191.57   19.171  1200.37   20.555  345.066   2.7779  346.321   2.9676 -1.254761 4.064916 
1 1 1   15    7   26 o  156.062   1.3563  243.426   4.2082  241.688   5.6417  245.605   6.3182  155.438   1.8148  156.686   2.0162 -1.248322 2.712653 
1 1 1   15    7   27 o  156.307   1.3322  244.331   4.1639  249.342   5.9535  239.533   5.8258  157.875   1.8855  154.739   1.8825 3.136322 2.664359 
1 1 1   15    7   28 o   74.195   1.2832   54.992   1.8982   54.115   2.5750   56.036   2.8092   73.549   1.7505   74.841   1.8768 -1.291832 2.566426 
1 1 1   15    7   29 o   94.422   1.4974   89.468   2.7439   88.153   4.4393   90.280   3.4906   93.851   2.3651   94.993   1.8373 -1.141281 2.994860 
1 1 1   15    7   30 o   78.568   1.0751   61.575   1.6852   59.396   2.2885   64.156   2.4907   77.055   1.4850   80.082   1.5551 -3.026924 2.150231 
1 1 1   15    7   31 o   31.947   1.9374   10.069   1.2282   8.6513   1.6322   11.920   1.8649   29.393   2.7766   34.502   2.7026 -5.109661 3.874727 
1 1 1   15    7   32 o  147.089   0.9993  216.372   2.9258  215.713   3.9477  217.176   4.3582  146.844   1.3442  147.335   1.4790 -0.4909668 1.998585 
1 1 1   15    7   33 o  136.351   0.9158  185.962   2.4967  184.670   3.4870  187.322   3.5765  135.865   1.2832  136.836   1.3068 -0.9708710 1.831551 
1 1 1   15    7   34 o  104.032   0.8390  108.277   1.7456  108.952   2.4562  107.589   2.4812  104.360   1.1768  103.704   1.1963 0.6552963 1.678075 
1 1 1   15    7   35 o   76.008   0.8409   57.658   1.2757   55.742   1.7395   59.889   1.8765   74.645   1.1652   77.371   1.2126 -2.725937 1.681707 
1 1 1   15    7   36 o   53.560   0.9646   28.734   1.0256   28.948   1.3718   28.463   1.5442   53.788   1.2752   53.332   1.4477 0.4564171 1.929225 
1 1 1   15    7   37 o   18.386   2.2116   3.4351   0.7935   3.0518   1.0924   3.8634   1.1547   17.149   3.3027   19.623   2.9423 -2.473743 4.423230 
1 1 1   15    7   38 o  112.167   0.8228  125.847   1.8436  125.104   2.5426  126.671   2.6772  111.819   1.1369  112.514   1.1897 -0.6950684 1.645602 
1 1 1   15    7   39 f   79.155   0.7110   62.692   1.1254   63.713   1.5885   61.664   1.5946   79.802   0.9953   78.508   1.0156 1.294411 1.421950 
1 1 1   15    7   40 o  121.982   0.7673  148.878   1.8718  148.376   2.6247  149.399   2.6702  121.773   1.0777  122.191   1.0926 -0.4180984 1.534689 
1 1 1   15    7   41 o   64.957   0.6688   42.138   0.8676   40.825   1.1895   43.630   1.2683   63.878   0.9311   66.035   0.9603 -2.157055 1.337553 
1 1 1   15    7   42 o   81.536   0.6339   66.428   1.0329   64.204   1.4279   68.869   1.4961   80.107   0.8912   82.966   0.9016 -2.859100 1.267758 
1 1 1   15    7   43 o   98.931   0.7917   97.961   1.5663   97.833   2.1945   98.093   2.2362   98.866   1.1099   98.996   1.1295 -0.1296158 1.583491 
1 1 1   15    7   44 o   20.677   1.8548   4.3048   0.7662   4.4533   1.0714   4.1494   1.0960   21.046   2.5455   20.308   2.6984 0.7373772 3.709569 
1 1 1   15    7   45 o   22.321   1.6161   5.0103   0.7209   5.2003   1.0160   4.8176   1.0232   22.750   2.2331   21.892   2.3369 0.8579578 3.232275 
1 1 1   15    7   46 o   39.559   0.9348   15.668   0.7394   15.266   1.0290   16.098   1.0630   39.034   1.3181   40.083   1.3260 -1.048737 1.869667 
1 1 1   15    7   47 o   41.721   0.8667   17.439   0.7230   17.454   1.0112   17.424   1.0342   41.740   1.2113   41.702   1.2400 0.3780365E-01 1.733474 
1 1 1   15    7   48 o   40.897   0.8406   16.762   0.6875   16.929   0.9682   16.592   0.9764   41.104   1.1777   40.691   1.1998 0.4129105 1.681213 
1 1 1   15    7   49 o   40.267   0.7965   16.219   0.6404   17.620   0.9257   14.934   0.8867   41.933   1.1038   38.602   1.1486 3.331421 1.593009 
1 1 1   15    7   50 o   41.154   0.7398   16.971   0.6089   17.087   0.8659   16.858   0.8565   41.292   1.0485   41.016   1.0441 0.2765694 1.479692 
1 1 1   15    7   51 o   31.944   0.8426   10.243   0.5381   10.477   0.7574   10.004   0.7648   32.315   1.1719   31.573   1.2111 0.7420025 1.685276 
1 1 1   15    7   52 o   31.691   0.7719   10.068   0.4890   9.6244   0.6807   10.541   0.7029   30.969   1.0990   32.412   1.0843 -1.442417 1.543890 
1 1 1   15    7   53 o   41.767   0.6048   17.476   0.5047   18.529   0.7227   16.473   0.7052   42.996   0.8405   40.537   0.8698 2.459202 1.209509 
1 1 1   15    7   54 o   55.390   0.6008   30.726   0.6604   31.169   1.0016   30.385   0.8784   55.733   0.8986   55.047   0.7978 0.6855164 1.201681 
1 1 1   15    7   55 o   18.374   1.0382   3.4145   0.3814   3.4916   0.5374   3.3362   0.5413   18.586   1.4458   18.162   1.4903 0.4242725 2.076388 
1 1 1   15    7   56 o   14.777   1.0927   2.2131   0.3218   2.1752   0.4354   2.2587   0.4776   14.646   1.4866   14.908   1.6018 -0.2618675 2.185307 
1 1 1   15    7   57 o   6.3145   1.6978   0.3113   0.2946   0.3475   0.3857   0.2607   0.4563   6.3419   2.3243   6.2872   2.4755 0.5467224E-01 3.395675 
1 1 1   15    7   58 o   23.916   0.6005   5.7683   0.2838   5.8253   0.3745   5.6913   0.4349   24.068   0.7779   23.764   0.9150 0.3038235 1.201033 
1 1 1   15    7   59 o   5.3402   1.4843   0.1793   0.2312   0.1119   0.3046   0.2709   0.3550   4.8674   1.9831   5.8129   2.2090 -0.9455113 2.968538 
1 1 1   15    7   60 o   16.506   0.6475   2.7958   0.2095   2.9940   0.2768   2.5295   0.3207   17.224   0.8034   15.789   1.0157 1.435625 1.295063 
1 1 1   15    7   61 o   19.065   0.5145   3.6845   0.1930   3.7631   0.2527   3.5744   0.2989   19.327   0.6537   18.804   0.7947 0.5238342 1.029052 
1 1 1   15    7   62 o   20.929   0.4252   4.4594   0.1742   4.6665   0.2276   4.1662   0.2708   21.540   0.5282   20.318   0.6663 1.222023 0.8503165 
1 1 1   15    7   63 o   17.724   0.4357   3.1979   0.1505   3.2854   0.1938   3.0650   0.2388   18.054   0.5368   17.394   0.6864 0.6600437 0.8713749 
1 1 1   15    7   64 o   10.365   0.6630   1.1054   0.1336   1.1010   0.1701   1.1125   0.2159   10.374   0.8199   10.356   1.0422 0.1770210E-01 1.326044 
1 1 1   15    7   65 o   4.8307   1.1285   0.2536   0.1257   0.2346   0.1659   0.2792   0.1925   4.6463   1.5357   5.0152   1.6539 -0.3688984 2.256941 
1 1 1   15    7   66 o   3.6260   1.0216   0.0955   0.1105   0.0751   0.1465   0.1223   0.1684   3.4122   1.3808   3.8399   1.5061 -0.4276338 2.043275 
1 1 1   15    7   67 o   16.966   0.3513   2.9143   0.1187   2.8341   0.1594   3.0141   0.1778   16.716   0.4768   17.217   0.5162 -0.5016823 0.7026824 
1 1 1   15    7   68 o   4.3984   0.9012   0.2282   0.0921   0.3269   0.1225   0.1003   0.1395   5.3507   1.1768   3.4462   1.3651 1.904506 1.802361 
1 1 1   15    7   69 o   6.2970   0.6434   0.4471   0.0751   0.5764   0.1045   0.3093   0.1079   7.4052   0.7057   5.1887   1.0759 2.216488 1.286714 
1 1 1   15    7   70 f   3.4978   0.8939   0.1416   0.0803   0.1189   0.1285   0.1562   0.1028   3.3738   1.3173   3.6217   1.2085 -0.2479205 1.787700 
1 1 1   15    7   71 o   8.3340   0.5177   0.7634   0.0831   0.6080   0.1259   0.8836   0.1107   7.4736   0.8424   9.1943   0.6021 -1.720705 1.035440 
1 1 1   15    7   72 o   7.9057   0.3590   0.6359   0.0563   0.5547   0.0748   0.7423   0.0856   7.3296   0.5105   8.4818   0.5048 -1.152187 0.7179412 
1 1 1   15    7   73 o   2.9235   0.7855   0.0743   0.0694  -0.0095   0.1064   0.1363   0.0916   2.4252   1.0803   3.4218   1.1407 -0.9966397 1.571070 
1 1 1   15    7   74 o   3.9533   0.7074   0.1911   0.0567   0.1349   0.0926   0.2248   0.0717   3.4093   1.1470   4.4973   0.8284 -1.088065 1.414871 
1 1 1   15    7   75 o   4.8794   0.6032   0.2720   0.0545   0.2282   0.0881   0.2992   0.0694   4.4283   1.0157   5.3305   0.6510 -0.9022255 1.206428 
1 1 1   15    7   76 o   2.6190   0.7678   0.0335   0.0689   0.0837   0.0947  -0.0232   0.1006   2.9449   1.1346   2.2931   1.0348 0.6518664 1.535580 
1 1 1   15    7   77 o   2.6661   0.7308   0.0582   0.0576   0.0206   0.0819   0.0951   0.0810   2.3496   0.9981   2.9826   1.0677 -0.6330383 1.461587 
1 1 1   15    8    0 o  587.328   2.9457  3450.86   48.929  3450.86   48.929  3450.86   48.929  587.328   4.1658  587.328   4.1658 0.000000 0.000000 
1 1 1   15    8    1 o  246.657   1.7644  608.354   8.6870  606.212   11.906  610.791   12.703  246.195   2.4181  247.120   2.5702 -0.9253998 3.528886 
1 1 1   15    8    2 o  301.230   2.1983  907.241   13.214  913.280   19.381  901.995   18.063  302.164   3.2070  300.296   3.0076 1.867676 4.396672 
1 1 1   15    8    3 o  166.857   1.4652  278.454   4.8893  274.245   6.9084  282.677   6.9207  165.594   2.0860  168.120   2.0583 -2.526489 2.930474 
1 1 1   15    8    4 o  406.283   2.1326  1650.92   17.327  1639.70   24.331  1662.46   24.682  404.883   3.0047  407.683   3.0272 -2.799713 4.265189 
1 1 1   15    8    5 o  531.775   2.6850  2828.95   28.556  2829.85   40.388  2828.05   40.380  531.860   3.7969  531.691   3.7974 0.1687622 5.369933 
1 1 1   15    8    6 o  195.999   1.5442  383.926   6.0365  380.528   8.2193  387.904   8.8943  195.059   2.1069  196.939   2.2581 -1.879654 3.088376 
1 1 1   15    8    7 o  251.857   1.9574  633.745   9.8429  622.988   13.483  646.021   14.403  249.572   2.7011  254.141   2.8336 -4.569092 3.914778 
1 1 1   15    8    8 o  395.017   2.1887  1559.69   17.197  1550.35   23.109  1571.28   25.744  393.698   2.9349  396.335   3.2478 -2.637329 4.377402 
1 1 1   15    8    9 o   90.595   2.2039   82.295   3.9779   84.695   5.4412   79.540   5.8301   92.019   2.9566   89.172   3.2690 2.846779 4.407729 
1 1 1   15    8   10 o  174.666   1.4837  305.352   5.1677  302.021   7.5854  308.237   7.0594  173.776   2.1825  175.557   2.0106 -1.780914 2.967457 
1 1 1   15    8   11 o  220.775   1.4972  487.268   6.6013  483.578   9.0798  491.406   9.6145  219.890   2.0646  221.661   2.1687 -1.771194 2.994346 
1 1 1   15    8   12 o  109.507   1.6579  119.931   3.6204  119.841   4.9345  120.036   5.3282  109.463   2.2539  109.551   2.4318 -0.8739471E-01 3.315723 
1 1 1   15    8   13 o  178.072   1.6753  316.539   5.7932  319.716   9.4157  314.604   7.3489  178.786   2.6332  177.358   2.0718 1.427216 3.350541 
1 1 1   15    8   14 o  371.260   2.1428  1378.79   15.911  1378.03   22.536  1379.55   22.466  371.158   3.0359  371.363   3.0249 -0.2054138 4.285616 
1 1 1   15    8   15 o  191.509   2.3503  363.671   8.5701  377.397   14.679  356.573   10.556  194.214   3.7791  188.803   2.7955 5.411072 4.700659 
1 1 1   15    8   16 o  286.373   1.9622  820.337   11.238  824.799   15.934  815.920   15.852  287.148   2.7745  285.598   2.7753 1.549957 3.924303 
1 1 1   15    8   17 o  344.256   2.1526  1185.95   14.816  1204.77   20.811  1166.60   21.098  347.029   2.9985  341.483   3.0892 5.545776 4.305133 
1 1 1   15    8   18 o  415.644   2.4502  1728.50   20.367  1718.73   28.649  1738.49   28.960  414.457   3.4562  416.831   3.4738 -2.374542 4.900310 
1 1 1   15    8   19 o   49.101   3.0444   23.823   2.9516   22.327   3.8313   26.008   4.6296   47.231   4.0559   50.971   4.5414 -3.739407 6.088883 
1 1 1   15    8   20 o  192.180   1.5548  369.341   5.9667  371.107   8.6935  367.769   8.2042  192.613   2.2567  191.748   2.1393 0.8653259 3.109579 
1 1 1   15    8   21 o  390.208   2.1515  1522.30   16.748  1506.54   22.833  1540.66   24.641  388.031   2.9422  392.385   3.1399 -4.353333 4.302937 
1 1 1   15    8   22 o  348.696   2.0416  1217.12   14.222  1226.84   19.703  1206.56   20.550  350.155   2.8135  347.237   2.9591 2.917938 4.083138 
1 1 1   15    8   23 o  170.649   1.3739  291.362   4.6838  290.207   6.7786  292.418   6.4794  170.324   1.9899  170.975   1.8948 -0.6502533 2.747762 
1 1 1   15    8   24 o  303.991   1.7738  923.673   10.772  904.989   14.823  944.582   15.681  300.741   2.4644  307.242   2.5518 -6.501648 3.547548 
1 1 1   15    8   25 o  342.326   1.9926  1172.44   13.625  1180.55   19.813  1165.16   18.766  343.442   2.8844  341.210   2.7500 2.231812 3.985265 
1 1 1   15    8   26 o  152.778   1.2261  233.473   3.7338  233.256   5.0757  233.728   5.5122  152.703   1.6620  152.853   1.8031 -0.1498718 2.452193 
1 1 1   15    8   27 o   38.455   2.3695   14.774   1.8200   15.555   2.6562   14.084   2.4988   39.409   3.3701   37.501   3.3317 1.908684 4.738960 
1 1 1   15    8   28 o   74.087   1.2799   54.956   1.8951   56.904   2.6649   52.963   2.6954   75.417   1.7668   72.757   1.8524 2.660210 2.559817 
1 1 1   15    8   29 o  261.501   1.5476  684.848   8.0664  678.481   11.878  690.296   10.989  260.363   2.2811  262.639   2.0920 -2.275360 3.095125 
1 1 1   15    8   30 o   96.480   1.0292   92.850   1.9696   91.090   2.6112   95.173   2.9999   95.424   1.3682   97.535   1.5379 -2.110878 2.058423 
1 1 1   15    8   31 o   78.599   0.9870   61.663   1.5425   60.540   2.0640   63.083   2.3214   77.793   1.3266   79.406   1.4617 -1.613281 1.973980 
1 1 1   15    8   32 o  130.856   0.9133  171.320   2.3898  172.151   3.3570  170.465   3.4028  131.179   1.2796  130.534   1.3034 0.6451874 1.826517 
1 1 1   15    8   33 o   32.056   1.6043   10.291   1.0214   10.291   1.3664   10.291   1.5377   32.059   2.1311   32.053   2.3986 0.6416321E-02 3.208557 
1 1 1   15    8   34 o   89.052   0.8282   79.325   1.4741   79.022   2.0473   79.652   2.1242   88.876   1.1518   89.229   1.1903 -0.3526611 1.656333 
1 1 1   15    8   35 f  126.438   0.8740  159.992   2.2094  157.278   3.1432  162.642   3.1064  125.377   1.2535  127.499   1.2182 -2.121864 1.747921 
1 1 1   15    8   36 o  101.855   0.7771  103.780   1.5827  103.171   2.2148  104.417   2.2624  101.549   1.0905  102.160   1.1073 -0.6107712 1.554110 
1 1 1   15    8   37 o   29.315   1.3407   8.5889   0.7838   8.3784   1.0638   8.8389   1.1594   28.924   1.8390   29.706   1.9515 -0.7816143 2.681405 
1 1 1   15    8   38 o  108.814   0.7707  118.458   1.6727  118.326   2.2818  118.612   2.4591  108.750   1.0491  108.877   1.1293 -0.1272202 1.541416 
1 1 1   15    8   39 o  117.749   0.7607  138.735   1.7906  138.858   2.4962  138.605   2.5700  117.804   1.0595  117.694   1.0918 0.1098480 1.521358 
1 1 1   15    8   40 o   93.912   0.6939   88.245   1.3033   88.620   1.8451   87.871   1.8413   94.112   0.9803   93.713   0.9824 0.3985977 1.387830 
1 1 1   15    8   41 o   17.565   1.7993   3.1433   0.6090   2.5142   0.8415   3.8354   0.8826   15.578   2.8028   19.552   2.2570 -3.973541 3.598570 
1 1 1   15    8   42 o  135.103   0.7826  182.692   2.1145  182.894   2.9780  182.487   3.0030  135.179   1.1015  135.027   1.1120 0.1514435 1.565200 
1 1 1   15    8   43 o   37.462   0.7453   14.038   0.5580   13.342   0.7797   14.770   0.7990   36.509   1.0678   38.414   1.0400 -1.905048 1.490559 
1 1 1   15    8   44 o   27.892   1.3649   7.7941   0.7607   7.4847   1.0500   8.1360   1.1036   27.310   1.9223   28.473   1.9380 -1.162710 2.729706 
1 1 1   15    8   45 o   33.203   1.1181   11.085   0.7399   12.038   1.0409   10.112   1.0521   34.653   1.5019   31.752   1.6567 2.900990 2.236151 
1 1 1   15    8   46 o   70.620   0.7173   49.936   1.0130   50.944   1.4342   48.933   1.4311   71.332   1.0053   69.908   1.0235 1.423424 1.434640 
1 1 1   15    8   47 o   61.747   0.7127   38.177   0.8800   37.961   1.2313   38.403   1.2581   61.569   0.9999   61.925   1.0158 -0.3553734 1.425406 
1 1 1   15    8   48 o   40.548   0.8350   16.461   0.6768   15.779   0.9399   17.195   0.9754   39.677   1.1844   41.420   1.1774 -1.742867 1.670068 
1 1 1   15    8   49 o   15.598   1.8310   2.5030   0.5582   2.6148   0.7807   2.3861   0.7983   16.083   2.4271   15.114   2.7421 0.9688053 3.661952 
1 1 1   15    8   50 o   40.416   0.7465   16.374   0.6034   16.763   0.8584   15.993   0.8482   40.891   1.0497   39.940   1.0618 0.9509926 1.493082 
1 1 1   15    8   51 o   59.464   0.6065   35.381   0.7206   36.572   1.0474   34.311   0.9930   60.411   0.8669   58.517   0.8485 1.894245 1.213033 
1 1 1   15    8   52 o   17.813   1.3039   3.2019   0.4642   3.0514   0.6424   3.3663   0.6714   17.375   1.8487   18.251   1.8394 -0.8755074 2.607850 
1 1 1   15    8   53 o   23.855   1.0248   5.7111   0.4863   5.9869   0.7333   5.4945   0.6498   24.359   1.5051   23.351   1.3913 1.008125 2.049668 
1 1 1   15    8   54 o   9.7092   1.9135   1.0058   0.3849   0.9920   0.5315   1.0209   0.5583   9.6399   2.6680   9.7785   2.7438 -0.1386528 3.827056 
1 1 1   15    8   55 o   13.019   1.3596   1.7311   0.3538   1.7061   0.4901   1.7582   0.5112   12.925   1.8960   13.113   1.9492 -0.1879435 2.719248 
1 1 1   15    8   56 o   39.146   0.5238   15.417   0.4047   15.578   0.5322   15.196   0.6229   39.402   0.6754   38.890   0.8009 0.5121956 1.047660 
1 1 1   15    8   57 o   11.361   1.2960   1.3673   0.2824   1.5148   0.3817   1.1888   0.4199   12.177   1.5671   10.544   2.0647 1.633075 2.592100 
1 1 1   15    8   58 f   15.304   0.8141   2.4006   0.2463   2.6009   0.3336   2.1606   0.3651   16.033   1.0403   14.575   1.2525 1.458254 1.628119 
1 1 1   15    8   59 o   26.087   0.4684   6.8691   0.2431   7.1146   0.3311   6.5820   0.3581   26.603   0.6223   25.571   0.7003 1.032887 0.9368686 
1 1 1   15    8   60 o   4.1044   1.2703  -0.0360   0.1976  -0.0342   0.2673  -0.0383   0.2933   4.0155   1.7557   4.1934   1.8363 -0.1778584 2.540562 
1 1 1   15    8   61 o   8.6586   1.0666   0.7690   0.1764   0.5304   0.2301   1.1086   0.2746   6.9639   1.6711   10.353   1.3260 -3.389318 2.133244 
1 1 1   15    8   62 o   11.726   0.6931   1.3971   0.1605   1.3442   0.2094   1.4725   0.2500   11.477   0.9122   11.975   1.0437 -0.4980183 1.386150 
1 1 1   15    8   63 o   7.7881   0.9881   0.6690   0.1461   0.7358   0.1913   0.5757   0.2262   8.4059   1.1379   7.1703   1.6158 1.235672 1.976226 
1 1 1   15    8   64 o   10.833   0.6331   1.2375   0.1325   1.3376   0.1714   1.0889   0.2088   11.439   0.7492   10.227   1.0209 1.212295 1.266257 
1 1 1   15    8   65 o   13.655   0.4395   1.9231   0.1168   2.0119   0.1509   1.7905   0.1843   14.085   0.5356   13.225   0.6969 0.8608513 0.8789421 
1 1 1   15    8   66 o   6.0879   0.9462   0.4269   0.1121   0.4806   0.1535   0.3656   0.1641   6.5721   1.2131   5.6036   1.4525 0.9685321 1.892409 
1 1 1   15    8   67 o   5.0806   0.9942   0.2965   0.1033   0.2572   0.1337   0.3546   0.1625   4.7014   1.3506   5.4597   1.4593 -0.7582521 1.988391 
1 1 1   15    8   68 o   5.1766   0.8507   0.3128   0.0871   0.3811   0.1252   0.2488   0.1213   5.7785   1.1236   4.5748   1.2775 1.203647 1.701308 
1 1 1   15    8   69 o   4.2047   0.8849   0.2167   0.0798   0.2204   0.1153   0.2134   0.1106   4.2307   1.2652   4.1787   1.2374 0.5202055E-01 1.769714 
1 1 1   15    8   70 o   5.7480   0.6287   0.3494   0.0670   0.5522   0.1064   0.2162   0.0862   7.1897   0.7402   4.3064   1.0164 2.883296 1.257312 
1 1 1   15    8   71 o   2.9400   0.7818   0.0630   0.0711   0.1586   0.0988  -0.0398   0.1025   3.6464   1.1850   2.2335   1.0200 1.412880 1.563583 
1 1 1   15    8   72 o   3.2945   0.7711   0.1248   0.0635   0.1720   0.0824   0.0557   0.0998   3.8237   1.0473   2.7652   1.1322 1.058503 1.542293 
1 1 1   15    8   73 o   2.8682   0.7158   0.0826   0.0531   0.1247   0.0764   0.0432   0.0739   3.2900   1.0394   2.4464   0.9844 0.8436451 1.431615 
1 1 1   15    8   74 o   3.5139   0.7177   0.1415   0.0499   0.1425   0.0954   0.1412   0.0586   3.4871   1.1642   3.5406   0.8396 -0.5350804E-01 1.435324 
1 1 1   15    8   75 o   2.2864   0.6931   0.0138   0.0569  -0.0142   0.0901   0.0323   0.0734   2.2228   0.9921   2.3500   0.9680 -0.1271813 1.386107 
1 1 1   15    8   76 o   5.0167   0.4449   0.2608   0.0426   0.2753   0.0727   0.2532   0.0525   5.0873   0.7141   4.9461   0.5310 0.1412864 0.8898913 
1 1 1   15    9    0 o   52.186   2.9595   27.763   4.3135   27.763   4.3135   27.763   4.3135   52.186   4.1853   52.186   4.1853 0.000000 0.000000 
1 1 1   15    9    1 o  284.041   1.6609  806.746   9.4339  816.143   13.487  797.745   13.200  285.659   2.3607  282.422   2.3370 3.237610 3.321831 
1 1 1   15    9    2 o  122.119   1.5600  149.153   3.8099  149.001   5.4085  149.302   5.3679  122.058   2.2155  122.181   2.1967 -0.1234131 3.119954 
1 1 1   15    9    3 o  212.865   1.9286  453.109   8.2094  459.345   11.729  447.121   11.494  214.300   2.7366  211.430   2.7181 2.870422 3.857128 
1 1 1   15    9    4 o  254.818   1.9120  644.307   9.3153  666.843   15.802  632.305   11.532  258.198   3.0600  251.438   2.2932 6.760345 3.823958 
1 1 1   15    9    5 o  161.024   1.5155  259.488   4.8521  257.784   7.2523  260.868   6.5285  160.544   2.2587  161.504   2.0212 -0.9598846 3.030944 
1 1 1   15    9    6 o  578.738   3.0407  3351.07   35.042  3353.04   52.052  3349.43   47.389  578.879   4.4959  578.597   4.0952 0.2820435 6.081425 
1 1 1   15    9    7 o  367.921   1.9696  1353.88   14.493  1363.30   20.623  1344.69   20.370  369.184   2.7931  366.657   2.7778 2.527649 3.939261 
1 1 1   15    9    8 o  188.725   1.5223  356.236   5.7456  354.040   8.1456  358.411   8.1057  188.145   2.1647  189.304   2.1409 -1.158295 3.044577 
1 1 1   15    9    9 o  388.795   2.2294  1512.07   17.335  1514.88   24.668  1509.33   24.364  389.151   3.1695  388.438   3.1362 0.7129211 4.458828 
1 1 1   15    9   10 o  231.608   1.8893  536.243   8.7450  528.916   12.104  544.245   12.649  229.954   2.6318  233.261   2.7113 -3.306793 3.778526 
1 1 1   15    9   11 o  259.469   1.8364  673.635   9.5265  686.812   13.392  660.134   13.555  262.040   2.5552  256.899   2.6382 5.141541 3.672777 
1 1 1   15    9   12 o  188.343   1.6586  355.136   6.2071  351.848   9.3010  357.777   8.3347  187.554   2.4796  189.133   2.2034 -1.578384 3.317108 
1 1 1   15    9   13 o  417.574   2.4824  1744.34   20.729  1756.72   29.604  1732.44   29.035  419.026   3.5324  416.123   3.4888 2.903656 4.964849 
1 1 1   15    9   14 o  299.298   1.9097  896.073   11.431  890.480   16.145  901.696   16.187  298.362   2.7056  300.235   2.6958 -1.873444 3.819334 
1 1 1   15    9   15 o  159.030   1.6266  252.441   5.1384  257.387   7.7653  248.589   6.8535  160.411   2.4204  157.650   2.1736 2.761032 3.253192 
1 1 1   15    9   16 o  238.009   1.8251  567.318   8.5624  570.550   11.214  562.801   13.259  238.829   2.3478  237.188   2.7950 1.640823 3.650238 
1 1 1   15    9   17 f  289.087   2.0279  836.122   11.689  836.592   15.919  835.571   17.218  289.181   2.7525  288.994   2.9789 0.1865234 4.055851 
1 1 1   15    9   18 o  279.107   1.7899  779.005   9.9890  792.860   14.315  765.857   13.945  281.525   2.5425  276.690   2.5200 4.834717 3.579719 
1 1 1   15    9   19 o   98.758   1.6716   98.650   3.2190  102.868   4.1667   92.405   5.0698  101.410   2.0544   96.105   2.6376 5.304489 3.343286 
1 1 1   15    9   20 o  344.859   1.8893  1189.88   13.031  1200.03   18.500  1179.89   18.357  346.319   2.6710  343.400   2.6728 2.918823 3.778652 
1 1 1   15    9   21 o  137.926   1.3326  189.514   3.6367  185.153   4.7798  195.508   5.6041  136.052   1.7566  139.799   2.0043 -3.746964 2.665140 
1 1 1   15    9   22 o  117.564   1.2291  138.188   2.8809  137.443   3.9163  139.066   4.2529  117.220   1.6705  117.908   1.8035 -0.6875992 2.458265 
1 1 1   15    9   23 o  259.768   1.4383  673.342   7.4542  651.785   10.131  698.792   11.007  255.249   1.9845  264.288   2.0824 -9.038681 2.876579 
1 1 1   15    9   24 o   53.194   1.7140   28.347   1.8152   28.658   2.4602   27.974   2.6894   53.517   2.2985   52.872   2.5433 0.6458664 3.428026 
1 1 1   15    9   25 o  312.703   1.6365  978.495   10.234  978.523   14.407  978.466   14.542  312.708   2.3035  312.697   2.3252 0.1098633E-01 3.273049 
1 1 1   15    9   26 o   42.198   1.9253   17.819   1.6242   17.126   2.2754   18.539   2.3191   41.360   2.7507   43.035   2.6945 -1.674309 3.850553 
1 1 1   15    9   27 o  263.575   1.5521  695.627   8.1591  690.083   11.968  700.441   11.153  262.585   2.2788  264.565   2.1077 -1.979126 3.104133 
1 1 1   15    9   28 o  170.686   1.1198  291.478   3.8224  293.979   5.3975  288.962   5.4139  171.421   1.5743  169.951   1.5928 1.469986 2.239528 
1 1 1   15    9   29 o  110.554   1.1715  122.024   2.5699  120.233   3.4149  124.364   3.9026  109.624   1.5576  111.484   1.7503 -1.860268 2.342973 
1 1 1   15    9   30 o  187.876   1.2350  353.210   4.6356  352.911   6.4064  353.539   6.7162  187.795   1.7057  187.956   1.7866 -0.1606293 2.470099 
1 1 1   15    9   31 o   47.110   1.4583   22.032   1.3679   20.189   1.8334   24.346   2.0544   44.907   2.0414   49.313   2.0830 -4.406113 2.916517 
1 1 1   15    9   32 o  182.281   1.1107  332.514   4.0488  333.500   5.6974  331.509   5.7549  182.555   1.5605  182.008   1.5809 0.5473785 2.221358 
1 1 1   15    9   33 o  128.505   0.9029  165.046   2.3073  163.638   3.0950  166.808   3.4618  127.892   1.2100  129.118   1.3405 -1.225914 1.805867 
1 1 1   15    9   34 o  114.404   0.8257  130.948   1.8885  131.077   2.6326  130.812   2.7107  114.462   1.1500  114.345   1.1853 0.1170883 1.651498 
1 1 1   15    9   35 o   68.199   0.8346   46.461   1.1363   45.379   1.5525   47.709   1.6676   67.346   1.1526   69.052   1.2075 -1.705635 1.669281 
1 1 1   15    9   36 o   74.077   0.7690   54.861   1.1375   54.211   1.5610   55.598   1.6612   73.610   1.0603   74.544   1.1142 -0.9337692 1.538072 
1 1 1   15    9   37 o  142.577   0.8551  203.306   2.4364  200.651   3.3704  206.211   3.5261  141.605   1.1901  143.550   1.2282 -1.945267 1.710158 
1 1 1   15    9   38 o   78.588   0.7117   61.569   1.1143   59.384   1.5012   64.250   1.6630   77.042   0.9742   80.134   1.0376 -3.091408 1.423311 
1 1 1   15    9   39 o  103.162   0.7290  106.528   1.5014  107.105   2.0642  105.880   2.1877  103.461   0.9976  102.864   1.0634 0.5975266 1.458076 
1 1 1   15    9   40 o   55.318   0.7055   30.477   0.7771   29.177   1.0431   32.098   1.1651   54.000   0.9658   56.635   1.0286 -2.635677 1.410982 
1 1 1   15    9   41 o   67.057   0.6822   44.895   0.9076   44.215   1.2051   45.785   1.3796   66.475   0.9064   67.639   1.0198 -1.164131 1.364397 
1 1 1   15    9   42 o  111.112   0.6990  123.537   1.5526  122.884   2.1606  124.234   2.2327  110.810   0.9749  111.414   1.0020 -0.6041870 1.397998 
1 1 1   15    9   43 o   92.974   0.6332   86.510   1.1774   86.728   1.6528   86.286   1.6775   93.093   0.8877   92.854   0.9033 0.2387085 1.266494 
1 1 1   15    9   44 o   39.673   0.6662   15.728   0.5281   14.845   0.7312   16.690   0.7637   38.511   0.9493   40.834   0.9351 -2.323273 1.332497 
1 1 1   15    9   45 o   79.394   0.6047   63.002   0.9529   62.400   1.2688   63.781   1.4432   78.963   0.8034   79.824   0.9040 -0.8611603 1.209394 
1 1 1   15    9   46 o   16.333   2.0116   2.7395   0.6430   2.7661   0.8957   2.7112   0.9235   16.548   2.7064   16.118   2.9768 0.4306126 4.023163 
1 1 1   15    9   47 o   33.564   0.9744   11.303   0.6538   11.411   0.9135   11.189   0.9362   33.730   1.3541   33.397   1.4017 0.3332100 1.948894 
1 1 1   15    9   48 o   40.318   0.8081   16.291   0.6515   15.873   0.9149   16.721   0.9281   39.793   1.1496   40.844   1.1361 -1.050636 1.616274 
1 1 1   15    9   49 o   43.356   0.7744   18.855   0.6708   19.038   0.9311   18.658   0.9674   43.577   1.0683   43.135   1.1213 0.4425659 1.548768 
1 1 1   15    9   50 o   17.302   1.5753   3.0343   0.5365   2.3642   0.7380   3.7853   0.7813   15.255   2.4187   19.349   2.0189 -4.093662 3.150597 
1 1 1   15    9   51 o   40.993   0.7032   16.845   0.5758   16.664   0.7934   17.048   0.8371   40.762   0.9732   41.224   1.0153 -0.4612579 1.406364 
1 1 1   15    9   52 o   18.563   1.1936   3.4749   0.4421   3.3798   0.6012   3.5869   0.6522   18.292   1.6434   18.834   1.7316 -0.5417213 2.387240 
1 1 1   15    9   53 o   16.911   1.1964   2.8913   0.4038   2.7901   0.5497   3.0098   0.5951   16.595   1.6561   17.227   1.7272 -0.6314220 2.392865 
1 1 1   15    9   54 o   23.596   0.7971   5.6049   0.3756   5.5628   0.5162   5.6522   0.5475   23.506   1.0979   23.685   1.1559 -0.1794338 1.594205 
1 1 1   15    9   55 o   22.945   0.7641   5.2773   0.3494   4.9518   0.4706   5.6772   0.5216   22.165   1.0616   23.726   1.0993 -1.561361 1.528220 
1 1 1   15    9   56 o   14.168   1.0171   2.0403   0.2879   1.9997   0.3971   2.0852   0.4181   14.024   1.4159   14.313   1.4606 -0.2891521 2.034238 
1 1 1   15    9   57 o   18.882   0.7132   3.5930   0.2684   3.4983   0.3631   3.7073   0.3987   18.614   0.9752   19.149   1.0411 -0.5350723 1.426490 
1 1 1   15    9   58 o   15.445   0.7592   2.4011   0.2326   2.2743   0.3067   2.5727   0.3568   14.980   1.0239   15.911   1.1211 -0.9315453 1.518302 
1 1 1   15    9   59 o   14.345   0.7431   2.0794   0.2125   1.9058   0.2880   2.2872   0.3150   13.691   1.0516   14.999   1.0502 -1.307727 1.486207 
1 1 1   15    9   60 o   16.069   0.6060   2.6198   0.1935   2.6411   0.2598   2.5932   0.2899   16.155   0.8040   15.982   0.9070 0.1729441 1.211997 
1 1 1   15    9   61 o   15.595   0.5673   2.4690   0.1758   2.4849   0.2359   2.4491   0.2635   15.664   0.7530   15.525   0.8488 0.1397190 1.134641 
1 1 1   15    9   62 o   6.8767   1.1412   0.5298   0.1533   0.5458   0.2027   0.5084   0.2341   7.0424   1.4856   6.7111   1.7328 0.3312745 2.282460 
1 1 1   15    9   63 o   10.897   0.6960   1.2433   0.1498   1.3988   0.2062   1.0699   0.2179   11.662   0.8842   10.132   1.0752 1.529702 1.392086 
1 1 1   15    9   64 o   8.1109   0.8366   0.7045   0.1344   0.7441   0.1817   0.6566   0.1997   8.4049   1.0808   7.8169   1.2774 0.5879612 1.673264 
1 1 1   15    9   65 f   3.3221   1.0112   0.0206   0.1222   0.0519   0.1688  -0.0139   0.1773   3.4407   1.4459   3.2035   1.4141 0.2372398 2.022453 
1 1 1   15    9   66 o   2.7700   0.8853  -0.0512   0.1056  -0.0221   0.1445  -0.0845   0.1548   2.8473   1.2642   2.6928   1.2398 0.1544821 1.770665 
1 1 1   15    9   67 o   7.9253   0.5562   0.6603   0.0880   0.6674   0.1218   0.6525   0.1274   7.9816   0.7631   7.8691   0.8095 0.1125360 1.112469 
1 1 1   15    9   68 o   10.588   0.3791   1.1933   0.0753   1.2808   0.0939   1.0356   0.1260   11.212   0.4186   9.9645   0.6320 1.247495 0.7581013 
1 1 1   15    9   69 o   6.2472   0.7978   0.4695   0.0946   0.5948   0.1309   0.3324   0.1369   7.3576   0.8894   5.1368   1.3248 2.220792 1.595621 
1 1 1   15    9   70 f   2.2929   0.7409  -0.0378   0.0756  -0.0282   0.1008  -0.0500   0.1143   2.2702   1.0296   2.3156   1.0658 -0.4544950E-01 1.481871 
1 1 1   15    9   71 o   2.2268   0.7065  -0.0439   0.0700   0.0355   0.0954  -0.1363   0.1030   2.5873   1.0873   1.8662   0.9025 0.7211003 1.413014 
1 1 1   15    9   72 o   3.0400   0.7496   0.0882   0.0571   0.1568   0.0912   0.0439   0.0732   3.6336   1.1331   2.4463   0.9817 1.187296 1.499254 
1 1 1   15    9   73 o   2.1532   0.6587   0.0015   0.0537  -0.0446   0.0844   0.0329   0.0697   1.9910   0.9162   2.3154   0.9467 -0.3244077 1.317470 
1 1 1   15    9   74 o   2.8647   0.7657   0.0723   0.0605   0.1207   0.0944   0.0387   0.0788   3.2741   1.1548   2.4554   1.0057 0.8186359 1.531351 
1 1 1   15    9   75 o   2.3632   0.6958   0.0295   0.0544   0.0140   0.0846   0.0403   0.0709   2.3340   1.0038   2.3924   0.9638 -0.5834889E-01 1.391572 
1 1 1   15    9   76 o   4.9015   0.4296   0.2543   0.0410   0.2360   0.0644   0.2669   0.0532   4.7230   0.6813   5.0800   0.5237 -0.3570023 0.8592815 
1 1 1   15   10    0 o  450.115   2.4073  2026.77   30.644  2026.77   30.644  2026.77   30.644  450.115   3.4045  450.115   3.4045 0.000000 0.000000 
1 1 1   15   10    1 o  536.994   3.0461  2886.21   32.705  2840.11   46.570  2931.06   45.940  532.758   4.3707  541.231   4.2440 -8.473022 6.092203 
1 1 1   15   10    2 o  455.493   2.4471  2075.52   22.293  2067.55   31.404  2083.61   31.650  454.613   3.4540  456.374   3.4676 -1.760651 4.894276 
1 1 1   15   10    3 o  177.859   2.0824  316.758   7.3999  304.844   10.564  328.237   10.369  174.571   3.0256  181.148   2.8621 -6.577164 4.164834 
1 1 1   15   10    4 o  424.744   2.4061  1804.67   20.439  1789.48   28.754  1820.18   29.058  422.939   3.3993  426.550   3.4061 -3.611481 4.812172 
1 1 1   15   10    5 o  200.853   1.8537  403.750   7.4342  399.224   10.795  407.833   10.253  199.780   2.7017  201.926   2.5388 -2.145660 3.707413 
1 1 1   15   10    6 o  135.238   1.9761  182.218   5.0469  185.143   8.7486  180.758   6.1787  136.042   3.2154  134.434   2.2981 1.608414 3.952205 
1 1 1   15   10    7 o  366.341   2.2461  1342.57   16.456  1336.84   23.277  1348.30   23.269  365.560   3.1838  367.123   3.1691 -1.563293 4.492146 
1 1 1   15   10    8 o   31.362   5.2360   10.302   3.2606   12.509   4.5906   8.0542   4.6322   34.738   6.8513   27.986   7.9197 6.752542 10.47200 
1 1 1   15   10    9 o  358.815   2.3484  1287.89   16.849  1295.45   24.122  1280.69   23.545  359.841   3.3517  357.788   3.2903 2.052948 4.696845 
1 1 1   15   10   10 f  384.687   2.6237  1477.72   19.743  1494.95   31.469  1466.53   25.353  386.509   4.0709  382.864   3.3110 3.645538 5.247341 
1 1 1   15   10   11 o   53.175   3.1015   28.620   3.2614   31.899   4.4782   24.917   4.7592   56.459   3.9659   49.891   4.7696 6.567730 6.202979 
1 1 1   15   10   12 o  275.952   1.8319  761.726   10.109  761.295   14.171  762.173   14.424  275.873   2.5684  276.030   2.6128 -0.1575623 3.663755 
1 1 1   15   10   13 o  100.289   1.9225  100.542   3.8471   99.554   5.2523  101.685   5.6509   99.760   2.6325  100.819   2.8025 -1.059677 3.844986 
1 1 1   15   10   14 o  160.498   1.7415  257.658   5.5894  263.608   7.9409  251.816   7.8686  162.335   2.4459  158.661   2.4797 3.673096 3.482969 
1 1 1   15   10   15 o  148.006   1.6609  219.986   4.8279  223.841   6.2909  214.463   7.5303  149.594   2.1027  146.418   2.5715 3.176498 3.321710 
1 1 1   15   10   16 o  263.970   1.5765  696.635   8.3186  686.120   11.540  708.007   12.002  261.899   2.2032  266.042   2.2556 -4.142639 3.153087 
1 1 1   15   10   17 o  236.417   1.4961  559.253   7.0691  563.261   9.8373  554.974   10.165  237.295   2.0728  235.540   2.1579 1.754929 2.992131 
1 1 1   15   10   18 o  307.757   1.6669  947.578   10.260  952.362   14.508  942.792   14.511  308.534   2.3512  306.980   2.3635 1.554688 3.333811 
1 1 1   15   10   19 o  327.860   1.8260  1075.22   11.901  1072.40   15.963  1078.74   17.856  327.387   2.4379  328.332   2.7192 -0.9447937 3.652037 
1 1 1   15   10   20 o   75.210   1.5020   56.809   2.2490   59.498   3.0844   53.756   3.2864   77.120   1.9997   73.300   2.2417 3.819870 3.004021 
1 1 1   15   10   21 o   14.793   4.0412   1.0834   1.8120   2.6061   2.4369  -0.7998   2.7100   16.999   5.8794   12.587   5.5460 4.411820 8.082418 
1 1 1   15   10   22 o  121.633   1.1444  148.012   2.7750  148.284   3.7767  147.693   4.0909  121.756   1.5509  121.510   1.6833 0.2456894 2.288896 
1 1 1   15   10   23 o   41.951   2.0104   17.723   1.6765   19.332   2.3254   15.980   2.4193   43.949   2.6456   39.953   3.0278 3.996922 4.020730 
1 1 1   15   10   24 o  187.694   1.2371  352.362   4.6425  355.398   6.6634  349.497   6.4717  188.479   1.7677  186.909   1.7312 1.569824 2.474255 
1 1 1   15   10   25 f  125.333   1.0354  157.271   2.5933  162.124   3.6323  152.226   3.7036  127.308   1.4266  123.358   1.5012 3.949524 2.070887 
1 1 1   15   10   26 o  149.212   1.1675  222.901   3.4815  215.818   4.9598  229.782   4.8882  146.872   1.6885  151.552   1.6127 -4.680328 2.334901 
1 1 1   15   10   27 o  301.363   1.5663  908.482   9.4345  894.145   13.073  924.064   13.629  298.887   2.1870  303.840   2.2427 -4.952332 3.132548 
1 1 1   15   10   28 o  157.544   1.1209  248.251   3.5311  242.447   4.9435  254.298   5.0456  155.664   1.5879  159.423   1.5824 -3.759369 2.241749 
1 1 1   15   10   29 o  122.327   0.9745  149.708   2.3842  151.053   3.3786  148.373   3.3649  122.874   1.3748  121.779   1.3815 1.095200 1.949056 
1 1 1   15   10   30 o   18.023   3.1813   3.3462   1.2206   1.5964   1.7083   5.1714   1.7447   13.702   4.9042   22.344   4.0536 -8.641767 6.362662 
1 1 1   15   10   31 o   86.330   0.9300   74.574   1.6055   75.042   2.2562   74.094   2.2850   86.605   1.3026   86.055   1.3277 0.5497437 1.859939 
1 1 1   15   10   32 o   77.156   1.0413   59.532   1.6063   57.799   2.2383   61.373   2.3067   75.999   1.4726   78.313   1.4727 -2.314316 2.082654 
1 1 1   15   10   33 o  109.670   0.9162  120.353   2.0087  120.183   2.8826  120.514   2.8007  109.593   1.3151  109.747   1.2760 -0.1531448 1.832403 
1 1 1   15   10   34 f  162.022   1.0306  262.226   3.3235  257.719   4.4681  267.807   4.9725  160.473   1.3922  163.571   1.5200 -3.098267 2.061187 
1 1 1   15   10   35 o   8.1473   2.5287  -0.3369   0.7871  -0.5745   1.0410  -0.0196   1.2027   7.3446   3.3207   8.9499   3.8145 -1.605310 5.057396 
1 1 1   15   10   36 o   74.521   0.7722   55.569   1.1506   55.751   1.6103   55.380   1.6445   74.646   1.0786   74.396   1.1052 0.2502670 1.544347 
1 1 1   15   10   37 o   64.446   0.7458   41.574   0.9580   41.765   1.3042   41.350   1.4120   64.608   1.0093   64.283   1.0983 0.3248672 1.491594 
1 1 1   15   10   38 o   57.164   0.8122   32.590   0.9029   32.229   1.1464   33.180   1.4651   56.754   1.0100   57.574   1.2723 -0.8208504 1.624495 
1 1 1   15   10   39 o  147.319   0.8844  217.210   2.5914  216.857   3.4860  217.646   3.8743  147.193   1.1842  147.445   1.3138 -0.2518768 1.768715 
1 1 1   15   10   40 o   46.224   0.7629   21.391   0.7010   21.443   0.9417   21.327   1.0499   46.289   1.0172   46.159   1.1373 0.1298065 1.525779 
1 1 1   15   10   41 o   20.551   1.4138   4.2908   0.5719   4.6145   0.7630   3.8758   0.8639   21.453   1.7783   19.648   2.1983 1.805609 2.827573 
1 1 1   15   10   42 o   18.634   1.4225   3.4303   0.5252   2.8737   0.6980   4.1566   0.7974   16.918   2.0630   20.351   1.9591 -3.432953 2.845030 
1 1 1   15   10   43 o   25.032   1.0145   6.2550   0.5056   6.0340   0.6785   6.5309   0.7581   24.539   1.3825   25.525   1.4850 -0.9864044 2.028949 
1 1 1   15   10   44 o   74.689   0.5747   55.800   0.8580   55.104   1.1885   56.557   1.2398   74.204   0.8008   75.174   0.8246 -0.9702988 1.149495 
1 1 1   15   10   45 o   35.614   0.6692   12.706   0.4761   11.899   0.6706   13.526   0.6759   34.472   0.9727   36.757   0.9194 -2.284531 1.338477 
1 1 1   15   10   46 f   41.062   0.5725   16.931   0.4682   16.186   0.6848   17.585   0.6416   40.209   0.8516   41.915   0.7653 -1.706112 1.144975 
1 1 1   15   10   47 o   76.825   0.7004   59.085   1.0743   58.468   1.4740   59.785   1.5691   76.400   0.9647   77.249   1.0156 -0.8488388 1.400730 
1 1 1   15   10   48 o   19.664   1.5157   3.9249   0.5927   4.1579   0.8128   3.6604   0.8662   20.303   2.0018   19.025   2.2765 1.277237 3.031426 
1 1 1   15   10   49 o   24.210   1.1726   5.9733   0.5605   6.5016   0.7579   5.3352   0.8328   25.423   1.4905   22.998   1.8106 2.425291 2.345214 
1 1 1   15   10   50 o   54.475   0.6260   29.758   0.6810   29.964   0.9393   29.528   0.9888   54.679   0.8589   54.272   0.9110 0.4070854 1.252059 
1 1 1   15   10   51 o   19.309   1.1943   3.7902   0.4579   4.0356   0.6253   3.5064   0.6725   20.001   1.5631   18.617   1.8061 1.384577 2.388584 
1 1 1   15   10   52 o   42.083   0.6261   17.777   0.5266   17.854   0.7315   17.695   0.7587   42.181   0.8671   41.986   0.9035 0.1948929 1.252247 
1 1 1   15   10   53 o   9.9534   1.8009   1.0622   0.3593   1.0328   0.4910   1.0962   0.5272   9.8106   2.4959   10.096   2.5967 -0.2856216 3.601701 
1 1 1   15   10   54 o   15.283   1.0793   2.3603   0.3290   2.1932   0.4464   2.5592   0.4869   14.695   1.5188   15.871   1.5338 -1.176289 2.158537 
1 1 1   15   10   55 o   13.532   1.1549   1.8766   0.3110   2.0850   0.4395   1.6677   0.4402   14.303   1.5365   12.761   1.7247 1.542224 2.309882 
1 1 1   15   10   56 o   9.8130   1.4430   1.0433   0.2738   1.1507   0.3768   0.9234   0.3984   10.404   1.8800   9.2224   2.1896 1.181233 2.885960 
1 1 1   15   10   57 o   36.615   0.4824   13.452   0.3528   12.777   0.4853   14.209   0.5139   35.643   0.6808   37.587   0.6836 -1.944019 0.9647589 
1 1 1   15   10   58 o   5.3701   1.4638   0.2148   0.2257   0.2997   0.3062   0.1136   0.3341   5.7159   2.0732   5.0243   2.0669 0.6916275 2.927543 
1 1 1   15   10   59 f   12.514   0.8756   1.6008   0.2184   1.5192   0.2947   1.7002   0.3253   12.169   1.2109   12.859   1.2649 -0.6896887 1.751108 
1 1 1   15   10   60 f   6.7305   1.3680   0.4996   0.1945   0.4367   0.2685   0.5690   0.2822   6.3186   1.9397   7.1424   1.9297 -0.8238153 2.736078 
1 1 1   15   10   61 o   17.701   0.5114   3.1788   0.1810   3.1716   0.2531   3.1863   0.2590   17.683   0.7156   17.719   0.7309 -0.3536797E-01 1.022873 
1 1 1   15   10   62 o   3.4713   1.0865  -0.0403   0.1490  -0.0812   0.2035   0.0069   0.2188   3.2408   1.4666   3.7019   1.6033 -0.4610958 2.172957 
1 1 1   15   10   63 o   12.145   0.5480   1.5482   0.1294   1.7179   0.1709   1.3198   0.1982   12.987   0.6578   11.304   0.8767 1.683116 1.096039 
1 1 1   15   10   64 o   3.8615   1.0759   0.1197   0.1222   0.1006   0.1677   0.1413   0.1783   3.7121   1.4876   4.0110   1.5547 -0.2989495 2.151735 
1 1 1   15   10   65 o   8.0619   0.6647   0.6890   0.1065   0.7485   0.1479   0.6249   0.1536   8.4534   0.8747   7.6705   1.0010 0.7829723 1.329324 
1 1 1   15   10   66 o   3.6194   0.9475   0.1146   0.0984   0.2125   0.1367   0.0091   0.1418   4.2910   1.3937   2.9479   1.2841 1.343139 1.895009 
1 1 1   15   10   67 o   3.5084   0.9383   0.1252   0.0908   0.1540   0.1296   0.0975   0.1274   3.7206   1.3487   3.2963   1.3048 0.4242771 1.876583 
1 1 1   15   10   68 o   6.9107   0.6301   0.5523   0.0796   0.6704   0.1058   0.3986   0.1207   7.9718   0.6635   5.8496   1.0715 2.122234 1.260277 
1 1 1   15   10   69 o   10.744   0.3525   1.2302   0.0709   1.3234   0.0885   1.0623   0.1188   11.397   0.3881   10.091   0.5885 1.306538 0.7049668 
1 1 1   15   10   70 o   4.5957   0.7971   0.2533   0.0711   0.2568   0.0895   0.2474   0.1170   4.7263   0.9800   4.4652   1.2574 0.2611103 1.594171 
1 1 1   15   10   71 o   5.4144   0.4595   0.2517   0.0440   0.4512   0.0929   0.1940   0.0500   6.5133   0.7134   4.3155   0.5792 2.197759 0.9189139 
1 1 1   15   10   72 o   6.8612   0.2910   0.4143   0.0327   0.6050   0.0765   0.3716   0.0362   7.6602   0.4995   6.0622   0.2986 1.597956 0.5819522 
1 1 1   15   10   73 o   2.6951   0.7361   0.0632   0.0576   0.0907   0.0796   0.0329   0.0834   2.9334   1.0580   2.4568   1.0236 0.4765708 1.472103 
1 1 1   15   10   74 o   2.2603   0.6920   0.0056   0.0584  -0.0246   0.0867   0.0307   0.0791   2.1238   0.9593   2.3968   0.9976 -0.2730246 1.384015 
1 1 1   15   10   75 o   2.8552   0.6987   0.0871   0.0481   0.0920   0.0757   0.0838   0.0622   2.9273   1.0336   2.7832   0.9403 0.1440806 1.397344 
1 1 1   15   11    0 o   96.352   2.7564   93.321   7.4852   93.321   7.4852   93.321   7.4852   96.352   3.8981   96.352   3.8981 0.000000 0.000000 
1 1 1   15   11    1 o  245.127   1.9951  601.560   9.7725  616.389   13.647  585.950   14.001  248.232   2.7488  242.021   2.8925 6.211044 3.990299 
1 1 1   15   11    2 o  240.653   1.7567  578.738   8.4355  587.176   12.396  571.459   11.512  242.283   2.5581  239.023   2.4082 3.260803 3.513314 
1 1 1   15   11    3 o  390.673   2.5215  1526.15   19.565  1519.19   26.144  1535.01   29.496  389.673   3.3546  391.673   3.7654 -2.000122 5.042967 
1 1 1   15   11    4 o  137.761   1.7615  189.768   4.8522  192.800   6.9517  186.888   6.7759  138.833   2.5036  136.689   2.4786 2.144836 3.522973 
1 1 1   15   11    5 o  242.513   2.2394  587.701   10.345  590.640   17.567  586.141   12.800  242.960   3.6152  242.066   2.6438 0.8943329 4.478810 
1 1 1   15   11    6 o  162.514   1.7078  264.011   5.5434  261.043   7.6268  267.335   8.0713  161.548   2.3605  163.481   2.4686 -1.933548 3.415544 
1 1 1   15   11    7 o  530.281   3.2710  2814.80   34.691  2823.19   49.130  2806.46   48.990  531.069   4.6256  529.494   4.6262 1.575439 6.541962 
1 1 1   15   11    8 o  424.388   2.6829  1802.29   22.771  1800.43   32.034  1804.19   32.375  424.168   3.7760  424.607   3.8123 -0.4393616 5.365856 
1 1 1   15   11    9 o  116.745   2.0535  137.086   4.7238  140.925   6.2198  131.854   7.2616  118.691   2.6201  114.799   3.1627 3.892525 4.107075 
1 1 1   15   11   10 o  284.210   1.9783  807.601   11.237  796.146   15.554  820.107   16.252  282.104   2.7568  286.315   2.8382 -4.210327 3.956643 
1 1 1   15   11   11 o  315.125   2.1098  994.539   13.239  982.218   19.594  1004.89   17.960  313.319   3.1268  316.930   2.8334 -3.610748 4.219576 
1 1 1   15   11   12 o  311.849   2.1231  972.549   13.121  976.442   19.967  969.590   17.407  312.387   3.1959  311.311   2.7958 1.076080 4.246229 
1 1 1   15   11   13 o  198.050   1.5890  392.346   6.2855  392.014   8.6638  392.715   9.1327  197.963   2.1882  198.137   2.3047 -0.1736450 3.178017 
1 1 1   15   11   14 o  156.167   1.3585  243.999   4.2350  244.820   5.8180  243.074   6.1764  156.448   1.8594  155.887   1.9811 0.5612793 2.716986 
1 1 1   15   11   15 o  244.683   1.4659  598.997   7.1721  593.208   10.214  604.627   10.073  243.516   2.0973  245.850   2.0486 -2.334518 2.931754 
1 1 1   15   11   16 o   59.755   2.1129   35.762   2.5224   36.420   3.5068   35.057   3.6310   60.326   2.9065   59.185   3.0675 1.141518 4.225820 
1 1 1   15   11   17 o  122.983   1.3283  151.400   3.2632  153.565   4.5224  149.049   4.7133  123.902   1.8250  122.064   1.9307 1.837547 2.656699 
1 1 1   15   11   18 o  296.695   1.5998  879.908   9.4836  863.250   13.078  898.385   13.773  293.738   2.2261  299.652   2.2982 -5.913330 3.199542 
1 1 1   15   11   19 o  272.668   1.6615  743.300   8.9926  739.006   11.988  748.825   13.599  271.777   2.2055  273.558   2.4855 -1.780823 3.322927 
1 1 1   15   11   20 f  289.142   1.5520  836.388   8.9744  845.140   12.783  827.882   12.603  290.633   2.1991  287.651   2.1906 2.982025 3.104006 
1 1 1   15   11   21 o   71.856   1.3364   51.652   1.9202   51.443   2.6868   51.870   2.7452   71.708   1.8734   72.004   1.9063 -0.2963562 2.672775 
1 1 1   15   11   22 o  225.240   1.2867  507.338   5.7939  499.962   8.0582  515.232   8.3366  223.547   1.8023  226.933   1.8368 -3.386246 2.573373 
1 1 1   15   11   23 o   47.796   1.6509   22.944   1.5726   24.294   2.1794   21.478   2.2714   49.270   2.2117   46.323   2.4517 2.947075 3.301858 
1 1 1   15   11   24 o  174.649   1.0951  304.891   3.8234  313.635   5.5097  296.770   5.3101  177.061   1.5559  172.236   1.5415 4.825729 2.190215 
1 1 1   15   11   25 o  227.648   1.2651  518.494   5.7591  515.573   8.0759  521.516   8.2152  226.996   1.7789  228.299   1.7992 -1.303009 2.530129 
1 1 1   15   11   26 o  171.108   1.1755  292.997   4.0212  291.232   5.7596  294.674   5.6167  170.604   1.6880  171.612   1.6365 -1.008255 2.351039 
1 1 1   15   11   27 o  298.033   1.5450  889.237   9.2089  887.139   12.957  891.380   13.091  297.678   2.1763  298.387   2.1937 -0.7079468 3.090039 
1 1 1   15   11   28 o  192.721   1.1058  371.515   4.2604  366.987   5.9260  376.360   6.1294  191.508   1.5472  193.935   1.5803 -2.427307 2.211595 
1 1 1   15   11   29 o  100.271   1.0356  100.615   2.0759  100.262   2.9790  100.948   2.8943  100.099   1.4880  100.443   1.4408 -0.3436890 2.071235 
1 1 1   15   11   30 o  240.918   1.3370  580.797   6.4114  578.363   8.6465  583.770   9.5556  240.370   1.7986  241.465   1.9787 -1.095322 2.673957 
1 1 1   15   11   31 o   63.769   0.9661   40.671   1.2318   39.800   1.7181   41.591   1.7668   63.067   1.3622   64.470   1.3703 -1.403004 1.932119 
1 1 1   15   11   32 o   56.974   1.0066   32.497   1.1462   32.788   1.5939   32.186   1.6493   57.239   1.3924   56.710   1.4542 0.5297508 2.013274 
1 1 1   15   11   33 o   61.205   0.9244   37.408   1.1277   36.576   1.5254   38.409   1.6746   60.458   1.2615   61.951   1.3515 -1.493195 1.848816 
1 1 1   15   11   34 o   63.978   0.8958   40.944   1.1194   40.883   1.4358   41.040   1.7877   63.922   1.1231   64.034   1.3959 -0.1122932 1.791600 
1 1 1   15   11   35 o  100.133   0.8730  100.235   1.7467   98.003   2.4093  102.708   2.5361   98.960   1.2173  101.306   1.2517 -2.345688 1.746005 
1 1 1   15   11   36 o   70.700   0.8883   50.080   1.2535   50.905   1.7261   49.159   1.8232   71.319   1.2101   70.081   1.3008 1.238045 1.776651 
1 1 1   15   11   37 o   55.075   0.7889   30.395   0.8654   30.815   1.1766   29.900   1.2774   55.492   1.0601   54.658   1.1686 0.8340721 1.577790 
1 1 1   15   11   38 o  118.908   0.7547  141.511   1.7944  142.218   2.5179  140.782   2.5580  119.210   1.0561  118.605   1.0783 0.6051407 1.509350 
1 1 1   15   11   39 o   86.227   0.6767   74.409   1.1656   74.562   1.6106   74.241   1.6892   86.321   0.9329   86.132   0.9806 0.1891632 1.353438 
1 1 1   15   11   40 o   86.673   0.6572   75.204   1.1388   76.834   1.6017   73.537   1.6195   87.624   0.9140   85.721   0.9446 1.902771 1.314399 
1 1 1   15   11   41 o   45.162   0.7191   20.449   0.6472   20.848   0.8840   19.989   0.9502   45.639   0.9685   44.684   1.0633 0.9548378 1.438236 
1 1 1   15   11   42 o   53.734   0.7325   28.848   0.7847   28.197   1.0631   29.627   1.1630   53.072   1.0016   54.397   1.0690 -1.325291 1.464941 
1 1 1   15   11   43 o   9.4041   2.1819   0.8579   0.4812   1.0496   0.6430   0.6138   0.7256   10.113   2.9798   8.6953   3.1879 1.417723 4.363739 
1 1 1   15   11   44 o   26.902   0.9039   7.2375   0.4824   7.1309   0.6403   7.3774   0.7335   26.677   1.2001   27.127   1.3520 -0.4498215 1.807785 
1 1 1   15   11   45 o   26.096   0.8781   6.8330   0.4568   6.9042   0.6234   6.7504   0.6714   26.246   1.1877   25.946   1.2938 0.2994843 1.756269 
1 1 1   15   11   46 o   16.756   1.7571   3.1752   0.4962   2.2534   0.8906   3.5901   0.5976   14.607   3.1387   18.905   1.5804 -4.297857 3.514185 
1 1 1   15   11   47 o   48.598   0.5684   23.463   0.5404   24.536   0.8674   22.782   0.6909   49.493   0.8762   47.703   0.7242 1.789742 1.136752 
1 1 1   15   11   48 o   10.903   2.3976   1.2039   0.5748   1.0533   0.7628   1.4017   0.8742   10.222   3.2901   11.585   3.4884 -1.362358 4.795147 
1 1 1   15   11   49 o   8.6530   2.2688   0.5764   0.5213   0.3903   0.6850   0.8324   0.8035   7.7762   3.0405   9.5298   3.3681 -1.753567 4.537527 
1 1 1   15   11   50 o   37.654   0.7325   14.251   0.5503   14.548   0.7574   13.919   0.8010   38.076   0.9946   37.232   1.0756 0.8432770 1.464974 
1 1 1   15   11   51 o   24.376   1.0719   5.9742   0.5189   6.2495   0.7886   5.7639   0.6891   24.857   1.5863   23.895   1.4419 0.9616032 2.143728 
1 1 1   15   11   52 o   20.161   1.0505   4.1209   0.4209   4.1931   0.5670   4.0324   0.6280   20.372   1.3917   19.949   1.5740 0.4226360 2.100977 
1 1 1   15   11   53 o   11.327   1.6701   1.3782   0.3709   1.5815   0.5046   1.1392   0.5470   12.407   2.0333   10.247   2.6499 2.160384 3.340101 
1 1 1   15   11   54 o   40.940   0.5901   16.957   0.4741   17.427   0.6187   16.289   0.7379   41.654   0.7427   40.225   0.9173 1.429062 1.180228 
1 1 1   15   11   55 o   22.609   0.7844   5.1676   0.3543   5.1124   0.4880   5.2291   0.5151   22.487   1.0850   22.731   1.1330 -0.2441578 1.568764 
1 1 1   15   11   56 o   16.854   0.9128   2.8928   0.3072   2.8336   0.4213   2.9602   0.4490   16.676   1.2631   17.031   1.3181 -0.3545513 1.825580 
1 1 1   15   11   57 o   29.143   0.5405   8.5678   0.3133   8.6064   0.4220   8.5204   0.4676   29.229   0.7219   29.057   0.8046 0.1720047 1.080960 
1 1 1   15   11   58 o   16.616   0.7001   2.8735   0.2257   3.1658   0.2960   2.4673   0.3489   17.688   0.8368   15.543   1.1225 2.145346 1.400118 
1 1 1   15   11   59 o   23.798   0.4609   5.7460   0.2161   5.9273   0.2850   5.5005   0.3316   24.262   0.5873   23.335   0.7106 0.9272270 0.9218963 
1 1 1   15   11   60 o   14.993   0.6050   2.3215   0.1776   2.4716   0.2337   2.1161   0.2734   15.608   0.7488   14.379   0.9506 1.228977 1.210060 
1 1 1   15   11   61 o   5.0094   1.2589   0.2307   0.1613   0.1227   0.2123   0.3784   0.2483   4.2019   1.6776   5.8169   1.8775 -1.614963 2.517833 
1 1 1   15   11   62 o   14.429   0.5330   2.1347   0.1522   2.1670   0.2024   2.0926   0.2310   14.579   0.6943   14.278   0.8088 0.3010216 1.065916 
1 1 1   15   11   63 o   12.449   0.5458   1.5728   0.1340   1.4673   0.1732   1.7298   0.2114   11.958   0.7240   12.939   0.8169 -0.9808531 1.091544 
1 1 1   15   11   64 o   3.6234   1.0633   0.0737   0.1261   0.0498   0.1689   0.1039   0.1896   3.4162   1.4416   3.8306   1.5633 -0.4143841 2.126532 
1 1 1   15   11   65 o   11.739   0.4586   1.4251   0.1060   1.4600   0.1395   1.3775   0.1631   11.941   0.5842   11.536   0.7070 0.4046116 0.9171324 
1 1 1   15   11   66 o   2.7588   0.8741  -0.0452   0.1026  -0.1279   0.1414   0.0469   0.1492   2.3613   1.1177   3.1564   1.3442 -0.7950602 1.748215 
1 1 1   15   11   67 o   13.779   0.2728   1.9636   0.0701   2.0243   0.0857   1.8410   0.1217   14.151   0.3027   13.406   0.4539 0.7452564 0.5455713 
1 1 1   15   11   68 o   6.2956   0.7171   0.4706   0.0824   0.5362   0.1059   0.3698   0.1314   7.0797   0.7476   5.5115   1.2239 1.568191 1.434137 
1 1 1   15   11   69 o   2.6718   0.8044   0.0149   0.0813   0.0900   0.1072  -0.0867   0.1247   3.0657   1.2021   2.2779   1.0692 0.7878070 1.608801 
1 1 1   15   11   70 o   3.5316   0.7465   0.0909   0.0701   0.2979   0.1125  -0.0406   0.0897   4.9849   1.1507   2.0783   0.9513 2.906630 1.493019 
1 1 1   15   11   71 o   2.7470   0.7599   0.0648   0.0589   0.0817   0.0967   0.0549   0.0742   2.9413   1.1442   2.5528   1.0003 0.3885643 1.519791 
1 1 1   15   11   72 o   2.2531   0.6679   0.0221   0.0509   0.0115   0.0729   0.0323   0.0710   2.1819   0.9349   2.3243   0.9540 -0.1423645 1.335720 
1 1 1   15   11   73 o   2.6198   0.7492   0.0508   0.0613   0.0228   0.0973   0.0691   0.0788   2.5208   1.0800   2.7189   1.0386 -0.1980915 1.498413 
1 1 1   15   11   74 o   3.1395   0.7349   0.1109   0.0547   0.0839   0.0793   0.1353   0.0755   2.8645   1.0538   3.4145   1.0246 -0.5499890 1.469781 
1 1 1   15   11   75 o   3.9631   0.5312   0.1730   0.0408   0.2035   0.0567   0.1403   0.0588   4.3981   0.6451   3.5280   0.8440 0.8700840 1.062339 
1 1 1   15   12    0 o  404.077   2.5939  1633.76   29.640  1633.76   29.640  1633.76   29.640  404.077   3.6683  404.077   3.6683 0.000000 0.000000 
1 1 1   15   12    1 o  207.135   1.9404  427.925   8.0190  447.087   11.845  411.714   10.895  211.401   2.8017  202.869   2.6853 8.531738 3.880715 
1 1 1   15   12    2 o  330.557   2.3608  1093.17   15.596  1089.39   21.634  1097.26   22.505  329.966   3.2782  331.149   3.3980 -1.182922 4.721550 
1 1 1   15   12    3 o  170.011   1.8035  289.411   6.1075  292.292   8.2948  286.000   9.0260  170.939   2.4263  169.083   2.6691 1.855270 3.607051 
1 1 1   15   12    4 o  167.150   1.9450  280.097   6.3535  282.321   8.1762  276.707   10.094  167.997   2.4334  166.303   3.0350 1.693573 3.890060 
1 1 1   15   12    5 o  402.845   2.5596  1624.10   20.621  1633.53   29.071  1614.54   29.256  404.024   3.5977  401.666   3.6418 2.358582 5.119196 
1 1 1   15   12    6 o  212.071   1.7167  449.893   7.2771  449.845   10.124  449.944   10.467  212.061   2.3870  212.082   2.4678 -0.2107239E-01 3.433342 
1 1 1   15   12    7 o  149.581   1.4581  223.849   4.3612  228.684   6.1545  218.974   6.1808  151.204   2.0351  147.958   2.0887 3.245728 2.916251 
1 1 1   15   12    8 o  284.394   1.8653  808.659   10.521  805.339   13.990  812.980   15.962  283.731   2.4654  285.058   2.7999 -1.326965 3.730624 
1 1 1   15   12    9 o  159.591   1.3648  254.656   4.3549  250.543   6.0741  259.006   6.2470  158.266   1.9190  160.916   1.9411 -2.650421 2.729500 
1 1 1   15   12   10 o  231.149   1.6763  534.373   7.7439  538.091   11.183  530.948   10.734  231.919   2.4109  230.378   2.3297 1.541412 3.352580 
1 1 1   15   12   11 f  215.359   1.4224  463.955   6.1262  465.067   8.6201  462.820   8.7082  215.620   1.9989  215.098   2.0242 0.5222473 2.844839 
1 1 1   15   12   12 o  381.812   1.9795  1458.33   15.112  1441.05   21.081  1476.61   21.676  379.487   2.7775  384.138   2.8213 -4.650665 3.959099 
1 1 1   15   12   13 o   56.643   2.1329   32.430   2.3878   34.775   3.2167   29.552   3.5635   58.950   2.7283   54.335   3.2792 4.614803 4.265755 
1 1 1   15   12   14 o  219.515   1.4533  482.084   6.3799  484.454   8.9888  479.678   9.0567  220.059   2.0424  218.971   2.0680 1.088562 2.906528 
1 1 1   15   12   15 o   84.590   1.5528   71.414   2.6072   70.211   3.4663   72.982   3.9564   83.774   2.0688   85.406   2.3162 -1.632111 3.105618 
1 1 1   15   12   16 o  163.594   1.2304  267.753   4.0249  270.061   5.6492  265.374   5.7360  164.310   1.7191  162.877   1.7609 1.433243 2.460843 
1 1 1   15   12   17 o  177.462   1.2344  315.064   4.3804  316.885   6.1511  313.189   6.2395  177.983   1.7280  176.941   1.7631 1.042175 2.468735 
1 1 1   15   12   18 o  123.402   1.2787  152.333   3.1559  154.124   4.4791  150.569   4.4472  124.122   1.8043  122.682   1.8125 1.440102 2.557474 
1 1 1   15   12   19 o  198.143   1.3569  393.955   5.3421  403.792   7.2072  381.961   7.9583  200.903   1.7937  195.384   2.0366 5.518463 2.713862 
1 1 1   15   12   20 f  144.719   1.1242  209.523   3.2537  212.395   4.6027  206.653   4.6002  145.711   1.5794  143.727   1.6003 1.983734 2.248457 
1 1 1   15   12   21 o  165.816   1.2245  275.064   4.0607  271.393   5.7219  278.789   5.7637  164.701   1.7371  166.930   1.7264 -2.229614 2.449033 
1 1 1   15   12   22 o   44.134   1.7473   19.482   1.5376   19.294   2.0900   19.704   2.2702   43.903   2.3802   44.365   2.5586 -0.4617310 3.494505 
1 1 1   15   12   23 o  169.635   1.1199  287.779   3.7987  293.763   5.4411  282.089   5.3057  171.355   1.5877  167.916   1.5799 3.438721 2.239788 
1 1 1   15   12   24 o  172.124   1.1158  296.405   3.8411  300.225   5.4543  292.646   5.4103  173.225   1.5743  171.024   1.5818 2.201096 2.231693 
1 1 1   15   12   25 o   85.782   1.0291   73.638   1.7629   78.902   2.5116   68.526   2.4751   88.806   1.4141   82.758   1.4954 6.047218 2.058103 
1 1 1   15   12   26 o  108.190   1.0073  116.849   2.1720  120.152   3.2269  114.114   2.9369  109.582   1.4723  106.797   1.3750 2.784882 2.014556 
1 1 1   15   12   27 o   31.211   1.9361   9.8111   1.2009   10.301   1.6355   9.2382   1.7691   32.065   2.5503   30.357   2.9138 1.707289 3.872258 
1 1 1   15   12   28 o  201.950   1.1785  408.024   4.7579  402.833   6.6190  413.574   6.8439  200.623   1.6496  203.277   1.6834 -2.653458 2.356909 
1 1 1   15   12   29 o  132.715   0.9744  176.303   2.5834  174.958   3.7372  177.534   3.5751  132.228   1.4132  133.202   1.3420 -0.9742279 1.948841 
1 1 1   15   12   30 o  150.474   0.9753  226.591   2.9349  229.302   4.1504  223.880   4.1509  151.375   1.3709  149.574   1.3876 1.801544 1.950556 
1 1 1   15   12   31 o  116.486   0.9949  135.799   2.3178  136.372   3.2767  135.226   3.2790  116.732   1.4035  116.240   1.4105 0.4922714 1.989771 
1 1 1   15   12   32 o  126.759   0.8922  160.792   2.2617  160.564   3.2191  161.015   3.1784  126.669   1.2707  126.848   1.2529 -0.1791534 1.784442 
1 1 1   15   12   33 o   29.115   1.5497   8.6510   0.8861   9.9016   1.2086   7.1975   1.3029   31.440   1.9221   26.791   2.4316 4.648550 3.099499 
1 1 1   15   12   34 o   57.838   0.9397   33.520   1.0846   34.107   1.4931   32.864   1.5782   58.377   1.2788   57.299   1.3772 1.077858 1.879375 
1 1 1   15   12   35 f   37.010   1.4851   13.717   1.0984   13.353   1.5174   14.117   1.5921   36.496   2.0788   37.524   2.1215 -1.027912 2.970180 
1 1 1   15   12   36 o   67.761   0.8217   45.930   1.1111   45.600   1.5187   46.311   1.6298   67.501   1.1249   68.021   1.1980 -0.5204468 1.643412 
1 1 1   15   12   37 o   90.388   0.7970   81.846   1.4378   83.024   1.9789   80.530   2.0924   91.080   1.0864   89.696   1.1664 1.383705 1.593948 
1 1 1   15   12   38 o   88.712   0.7704   78.834   1.3616   79.522   1.8510   78.023   2.0100   89.138   1.0383   88.286   1.1383 0.8515625 1.540717 
1 1 1   15   12   39 o   77.997   0.7371   60.924   1.1492   59.312   1.6361   62.495   1.6147   76.976   1.0627   79.018   1.0217 -2.041290 1.474195 
1 1 1   15   12   40 o   58.294   0.7303   33.823   0.8297   33.176   1.0554   34.870   1.3422   57.574   0.9166   59.013   1.1372 -1.438828 1.460601 
1 1 1   15   12   41 o   19.845   1.4539   3.9626   0.5628   3.9839   0.7214   3.9296   0.8996   19.923   1.8105   19.766   2.2755 0.1569386 2.907890 
1 1 1   15   12   42 o  103.334   0.7078  106.737   1.4581  104.866   1.9765  108.971   2.1597  102.346   0.9656  104.321   1.0351 -1.975372 1.415569 
1 1 1   15   12   43 f   80.192   0.6310   64.344   1.0088   63.924   1.3714   64.839   1.4892   79.911   0.8581   80.474   0.9252 -0.5629959 1.261902 
1 1 1   15   12   44 f   46.697   0.6132   21.694   0.5643   21.051   0.7330   22.630   0.8844   45.858   0.7992   47.537   0.9302 -1.679699 1.226335 
1 1 1   15   12   45 o   49.349   0.5586   24.426   0.5475   24.777   0.7352   23.989   0.8203   49.751   0.7389   48.947   0.8379 0.8040428 1.117160 
1 1 1   15   12   46 o   35.988   0.6072   12.972   0.4350   12.973   0.5872   12.971   0.6475   35.992   0.8157   35.984   0.8997 0.7915497E-02 1.214408 
1 1 1   15   12   47 o   13.684   1.3211   1.8874   0.3613   1.8136   0.5000   1.9682   0.5228   13.405   1.8649   13.964   1.8718 -0.5591946 2.642297 
1 1 1   15   12   48 o   56.895   0.4788   32.296   0.5429   33.760   0.8093   31.097   0.7321   58.061   0.6970   55.729   0.6568 2.332497 0.9576802 
1 1 1   15   12   49 o   23.469   0.8957   5.3862   0.3729   5.2165   0.4331   5.8724   0.7332   22.803   0.9497   24.135   1.5189 -1.331757 1.791381 
1 1 1   15   12   50 o   12.062   2.0407   1.5870   0.4873   1.3295   0.7222   1.8020   0.6601   11.119   3.1209   13.004   2.6301 -1.884790 4.081370 
1 1 1   15   12   51 o   45.290   0.6568   20.612   0.5936   20.704   0.8138   20.507   0.8678   45.405   0.8961   45.175   0.9604 0.2298317 1.313587 
1 1 1   15   12   52 o   38.855   0.6409   15.123   0.4961   14.592   0.6684   15.775   0.7404   38.104   0.8771   39.606   0.9347 -1.501610 1.281777 
1 1 1   15   12   53 o   36.813   0.6630   13.657   0.4790   13.709   0.6212   13.582   0.7524   36.923   0.8412   36.703   1.0250 0.2205849 1.326020 
1 1 1   15   12   54 f   25.264   0.7235   6.4175   0.3647   6.0720   0.4949   6.8280   0.5395   24.527   1.0089   26.002   1.0373 -1.475183 1.447052 
1 1 1   15   12   55 o   8.0937   1.5989   0.7189   0.2825   0.9747   0.3869   0.4267   0.4135   9.4639   2.0994   6.7235   2.4122 2.740397 3.197839 
1 1 1   15   12   56 o   15.697   0.8061   2.4930   0.2512   2.3861   0.3329   2.6343   0.3829   15.322   1.0865   16.073   1.1910 -0.7510624 1.612141 
1 1 1   15   12   57 o   13.856   0.8310   1.9516   0.2281   1.8801   0.3004   2.0490   0.3507   13.576   1.1064   14.137   1.2402 -0.5612230 1.661981 
1 1 1   15   12   58 o   14.416   0.7443   2.1426   0.2118   2.2718   0.2837   1.9797   0.3185   14.941   0.9493   13.892   1.1465 1.049062 1.488539 
1 1 1   15   12   59 o   4.3213   1.2866   0.0507   0.1924   0.1346   0.2657  -0.0417   0.2789   4.6240   1.8643   4.0187   1.7738 0.6053138 2.573271 
1 1 1   15   12   60 o   5.0445   1.3019   0.2283   0.1759   0.1097   0.2385   0.3699   0.2606   4.3006   1.7539   5.7884   1.9244 -1.487807 2.603732 
1 1 1   15   12   61 o   4.4001   1.2335   0.1380   0.1661   0.2347   0.2316   0.0354   0.2385   4.8660   1.7987   3.9342   1.6884 0.9317720 2.466979 
1 1 1   15   12   62 o   3.3094   1.0566  -0.0635   0.1487  -0.0482   0.2026  -0.0813   0.2190   3.3011   1.4800   3.3177   1.5083 -0.1666570E-01 2.113155 
1 1 1   15   12   63 o   3.9006   1.1225   0.1096   0.1378   0.1174   0.1979   0.1022   0.1919   3.9561   1.6031   3.8452   1.5716 0.1109371 2.245007 
1 1 1   15   12   64 o   4.1339   1.0851   0.1586   0.1263   0.0475   0.1760   0.2766   0.1814   3.4273   1.4599   4.8404   1.6056 -1.413054 2.170108 
1 1 1   15   12   65 o   3.6794   1.0143   0.1283   0.1082   0.1007   0.1518   0.1567   0.1542   3.4946   1.4091   3.8642   1.4595 -0.3695948 2.028680 
1 1 1   15   12   66 f   3.0146   0.9110   0.0401   0.0987  -0.0038   0.1394   0.0843   0.1399   2.7806   1.2375   3.2486   1.3372 -0.4680171 1.821970 
1 1 1   15   12   67 f   6.3165   0.7515   0.4666   0.0907   0.5315   0.1236   0.3905   0.1336   6.9566   0.8880   5.6764   1.2127 1.280210 1.503032 
1 1 1   15   12   68 o   5.9663   0.7278   0.4081   0.0845   0.4429   0.1180   0.3717   0.1209   6.3201   0.9338   5.6124   1.1166 0.7077351 1.455631 
1 1 1   15   12   69 o   3.9666   0.8693   0.1923   0.0755   0.1939   0.0981   0.1900   0.1182   4.0073   1.1586   3.9259   1.2962 0.8142829E-01 1.738564 
1 1 1   15   12   70 o   3.2324   0.8439   0.1137   0.0719   0.1015   0.1128   0.1220   0.0934   3.1806   1.2358   3.2841   1.1496 -0.1035280 1.687871 
1 1 1   15   12   71 o   4.5718   0.6713   0.2353   0.0568   0.2384   0.1002   0.2339   0.0689   4.4629   1.1229   4.6807   0.7359 -0.2177582 1.342533 
1 1 1   15   12   72 o   5.0919   0.6369   0.2871   0.0628   0.3007   0.0965   0.2770   0.0827   5.1274   0.9762   5.0564   0.8181 0.7100773E-01 1.273728 
1 1 1   15   12   73 o   3.1437   0.7652   0.1099   0.0599   0.0743   0.0887   0.1396   0.0812   2.8305   1.0968   3.4570   1.0674 -0.6264534 1.530442 
1 1 1   15   12   74 o   5.0824   0.5020   0.2740   0.0506   0.3205   0.0734   0.2318   0.0699   5.5110   0.6662   4.6537   0.7510 0.8572936 1.003921 
1 1 1   15   13    0 o  354.775   2.3198  1259.47   23.273  1259.47   23.273  1259.47   23.273  354.775   3.2807  354.775   3.2807 0.000000 0.000000 
1 1 1   15   13    1 o  172.949   1.6405  298.860   5.6683  306.710   8.2510  291.845   7.8003  175.096   2.3561  170.802   2.2834 4.293640 3.281080 
1 1 1   15   13    2 o  157.066   1.5253  246.833   4.7902  243.674   6.8208  249.908   6.7290  156.073   2.1851  158.058   2.1286 -1.985336 3.050547 
1 1 1   15   13    3 o   91.015   1.8791   82.720   3.4159   85.905   4.9906   79.913   4.6855   92.659   2.6930   89.371   2.6214 3.288338 3.758136 
1 1 1   15   13    4 o  249.305   1.8819  620.850   9.3209  630.589   14.064  613.221   12.447  251.039   2.8011  247.572   2.5139 3.466522 3.763737 
1 1 1   15   13    5 f  207.503   1.5265  430.631   6.3308  428.061   8.7776  433.417   9.1395  206.859   2.1216  208.146   2.1955 -1.287552 3.053090 
1 1 1   15   13    6 o   77.608   1.7546   60.258   2.7234   59.873   3.8362   60.649   3.8669   77.358   2.4795   77.858   2.4833 -0.4998398 3.509258 
1 1 1   15   13    7 o  307.750   1.8370  947.492   11.304  941.010   15.772  954.337   16.208  306.670   2.5715  308.831   2.6242 -2.160370 3.674047 
1 1 1   15   13    8 o  176.147   1.5903  311.857   5.5599  297.387   8.2815  323.731   7.5021  172.404   2.4018  179.890   2.0852 -7.485931 3.180645 
1 1 1   15   13    9 o  210.631   1.4779  443.301   6.2152  452.599   9.0968  435.161   8.5116  212.698   2.1384  208.564   2.0405 4.133621 2.955769 
1 1 1   15   13   10 f   37.527   2.9402   14.121   2.1864   14.220   2.9072   13.994   3.3174   37.682   3.8575   37.372   4.4383 0.3096428 5.880378 
1 1 1   15   13   11 o  100.464   1.3526  101.160   2.7098  103.912   3.7239   98.063   3.9506  101.920   1.8269   99.007   1.9951 2.913116 2.705148 
1 1 1   15   13   12 o   83.487   1.5655   69.378   2.5965   66.821   3.4508   72.714   3.9419   81.725   2.1112   85.249   2.3120 -3.523956 3.130918 
1 1 1   15   13   13 o  180.091   1.3292  324.512   4.7525  324.973   6.3514  323.926   7.1637  180.240   1.7619  179.941   1.9906 0.2988892 2.658322 
1 1 1   15   13   14 o  289.554   1.6684  839.073   9.6603  830.347   13.748  847.584   13.577  288.065   2.3863  291.043   2.3325 -2.978699 3.336885 
1 1 1   15   13   15 o  306.415   1.7035  939.514   10.439  946.794   14.830  932.362   14.698  307.591   2.4106  305.238   2.4076 2.353149 3.406975 
1 1 1   15   13   16 o  149.826   1.4544  224.777   4.3423  222.513   6.4032  226.705   5.9084  149.123   2.1470  150.529   1.9626 -1.405609 2.908797 
1 1 1   15   13   17 o   67.407   1.5014   45.455   2.0195   45.638   2.9602   45.296   2.7620   67.533   2.1917   67.282   2.0525 0.2506180 3.002730 
1 1 1   15   13   18 o  320.494   1.7460  1028.06   11.191  1023.09   15.707  1033.19   15.948  319.708   2.4565  321.279   2.4819 -1.570892 3.492028 
1 1 1   15   13   19 o  146.870   1.1611  216.090   3.3875  218.354   4.5469  213.267   5.0784  147.739   1.5388  146.000   1.7392 1.738937 2.322217 
1 1 1   15   13   20 o  149.281   1.0852  222.949   3.2393  223.467   4.5395  222.413   4.6239  149.458   1.5186  149.104   1.5506 0.3541870 2.170381 
1 1 1   15   13   21 o   69.320   1.2141   47.927   1.6787   46.125   2.2768   50.074   2.4849   67.897   1.6767   70.742   1.7563 -2.845322 2.428128 
1 1 1   15   13   22 o   27.658   2.5078   7.8596   1.3533   9.1454   1.8345   6.3245   2.0044   30.211   3.0362   25.105   3.9921 5.105856 5.015499 
1 1 1   15   13   23 o  106.138   0.9903  112.710   2.1019  112.924   2.9479  112.488   2.9977  106.241   1.3874  106.035   1.4135 0.2066040 1.980621 
1 1 1   15   13   24 o   96.512   0.9720   93.215   1.8740   93.677   2.5903   92.708   2.7144   96.764   1.3385   96.259   1.4100 0.5045242 1.944094 
1 1 1   15   13   25 o   91.464   0.9631   83.737   1.7593   84.430   2.4306   82.974   2.5496   91.863   1.3229   91.064   1.3999 0.7986221 1.926113 
1 1 1   15   13   26 o  132.221   0.9970  174.693   2.6291  177.979   3.8814  171.907   3.5737  133.366   1.4552  131.076   1.3632 2.289612 1.993977 
1 1 1   15   13   27 o   91.134   0.9215   82.930   1.6761   80.646   2.2850   85.589   2.4659   89.780   1.2726   92.488   1.3331 -2.708168 1.842980 
1 1 1   15   13   28 o   97.728   0.9451   95.289   1.8424   99.232   2.7260   91.974   2.4998   99.582   1.3687   95.874   1.3037 3.707832 1.890249 
1 1 1   15   13   29 o  167.102   1.0721  279.390   3.5620  278.600   4.7821  280.374   5.3385  166.845   1.4331  167.359   1.5949 -0.5142059 2.144191 
1 1 1   15   13   30 f  130.330   0.8995  169.977   2.3440  175.264   3.3280  164.772   3.3019  132.342   1.2574  128.318   1.2866 4.024384 1.798970 
1 1 1   15   13   31 f  152.734   0.9551  233.476   2.9167  233.774   4.0792  233.163   4.1720  152.835   1.3345  152.632   1.3667 0.2028198 1.910161 
1 1 1   15   13   32 o   84.026   0.9500   70.753   1.5919   69.457   2.3299   71.888   2.1800   83.301   1.3985   84.752   1.2861 -1.451187 1.899962 
1 1 1   15   13   33 o  196.722   1.1092  387.141   4.3590  380.046   6.0000  395.072   6.3434  194.820   1.5399  198.624   1.5968 -3.804276 2.218367 
1 1 1   15   13   34 o   80.229   0.9275   64.346   1.4699   64.990   2.2690   63.880   1.9295   80.568   1.4081   79.890   1.2076 0.6786804 1.855008 
1 1 1   15   13   35 o  118.615   0.8369  140.584   1.9636  139.228   2.5862  142.429   3.0171  117.948   1.0963  119.281   1.2647 -1.332893 1.673763 
1 1 1   15   13   36 o   85.319   0.7096   72.792   1.2096   71.706   1.6679   73.998   1.7567   84.649   0.9852   85.989   1.0215 -1.340172 1.419144 
1 1 1   15   13   37 o   25.124   1.4217   6.2634   0.7087   5.8146   0.9336   6.8737   1.0887   24.077   1.9387   26.172   2.0799 -2.095078 2.843389 
1 1 1   15   13   38 o   60.667   0.7736   36.808   0.9342   36.465   1.2589   37.227   1.3937   60.356   1.0429   60.978   1.1428 -0.6216812 1.547137 
1 1 1   15   13   39 o   61.488   0.7186   37.013   0.8511   34.928   1.0556   40.886   1.4386   59.076   0.8934   63.900   1.1257 -4.824326 1.437166 
1 1 1   15   13   40 o   88.442   0.7274   78.161   1.2831   76.352   1.7429   80.303   1.8959   87.330   0.9979   89.555   1.0585 -2.224823 1.454713 
1 1 1   15   13   41 o   52.156   0.7931   27.225   0.8177   27.111   1.0765   27.380   1.2572   52.033   1.0344   52.279   1.2024 -0.2451439 1.586159 
1 1 1   15   13   42 o   77.607   0.6008   60.243   0.9292   59.710   1.2593   60.880   1.3767   77.234   0.8152   77.981   0.8827 -0.7464905 1.201586 
1 1 1   15   13   43 o   8.9955   2.0330   0.7951   0.4465   1.1662   0.5740   0.2263   0.7106   10.535   2.7092   7.4560   3.0318 3.078974 4.065940 
1 1 1   15   13   44 o   60.604   0.5620   36.650   0.6785   35.470   0.9140   38.097   1.0127   59.524   0.7678   61.684   0.8209 -2.159782 1.123993 
1 1 1   15   13   45 o   45.019   0.6822   20.410   0.5921   19.928   0.9712   20.695   0.7470   44.581   1.0892   45.457   0.8216 -0.8753090 1.364372 
1 1 1   15   13   46 o   19.038   0.9674   3.5794   0.3649   3.1725   0.4784   4.1456   0.5644   17.768   1.3462   20.307   1.3896 -2.539597 1.934706 
1 1 1   15   13   47 o   22.198   0.7874   4.9845   0.3460   5.2792   0.4664   4.6236   0.5161   22.941   1.0166   21.455   1.2026 1.485119 1.574712 
1 1 1   15   13   48 o   45.474   0.5763   20.504   0.4790   20.185   0.5693   21.278   0.8866   44.895   0.6340   46.052   0.9626 -1.156796 1.152602 
1 1 1   15   13   49 o   23.233   0.6044   5.4205   0.2805   5.5238   0.3893   5.3090   0.4044   23.466   0.8296   23.000   0.8792 0.4652901 1.208777 
1 1 1   15   13   50 o   25.535   0.5000   6.5070   0.2537   6.7998   0.3844   6.2810   0.3377   26.039   0.7381   25.032   0.6746 1.006905 0.9999107 
1 1 1   15   13   51 o   9.7618   1.7693   1.0292   0.3466   1.0366   0.4710   1.0204   0.5119   9.8064   2.4144   9.7173   2.5871 0.8907604E-01 3.538688 
1 1 1   15   13   52 o   37.154   0.5382   13.840   0.3984   13.563   0.5384   14.174   0.5924   36.751   0.7325   37.557   0.7887 -0.8056488 1.076360 
1 1 1   15   13   53 o   8.7466   1.6173   0.8354   0.2869   0.9092   0.3901   0.7484   0.4235   9.1668   2.1606   8.3264   2.4071 0.8403625 3.234564 
1 1 1   15   13   54 o   15.611   0.8480   2.5036   0.2612   2.6868   0.3505   2.2748   0.3916   16.284   1.0761   14.937   1.3109 1.347435 1.696071 
1 1 1   15   13   55 o   25.815   0.5269   6.7216   0.2716   6.8644   0.3770   6.5674   0.3917   26.106   0.7221   25.524   0.7674 0.5827370 1.053717 
1 1 1   15   13   56 o   12.182   0.9528   1.5553   0.2262   1.9179   0.3170   1.1789   0.3229   13.701   1.1567   10.662   1.5144 3.039446 1.905604 
1 1 1   15   13   57 o   20.784   0.5216   4.3757   0.2158   4.4856   0.2934   4.2463   0.3184   21.081   0.6960   20.487   0.7770 0.5935287 1.043116 
1 1 1   15   13   58 o   16.860   0.5545   2.8797   0.1867   2.7993   0.2560   2.9711   0.2729   16.613   0.7705   17.107   0.7976 -0.4936810 1.108925 
1 1 1   15   13   59 o   17.646   0.4868   3.1674   0.1714   3.3300   0.2382   2.9931   0.2466   18.127   0.6571   17.164   0.7185 0.9633751 0.9736919 
1 1 1   15   13   60 o   10.086   0.7536   1.0642   0.1511   1.1026   0.2054   1.0191   0.2230   10.310   0.9962   9.8611   1.1309 0.4489965 1.507151 
1 1 1   15   13   61 f   5.8931   1.1360   0.4037   0.1373   0.4195   0.1840   0.3837   0.2064   6.0475   1.5211   5.7386   1.6876 0.3089304 2.271984 
1 1 1   15   13   62 o   3.7351   1.0671   0.0895   0.1244   0.0335   0.1674   0.1587   0.1860   3.3360   1.4224   4.1341   1.5910 -0.7980952 2.134130 
1 1 1   15   13   63 o   6.3066   0.9326   0.4603   0.1174   0.2680   0.1649   0.6581   0.1673   4.7865   1.5288   7.8267   1.0686 -3.040171 1.865234 
1 1 1   15   13   64 o   6.3753   0.8351   0.4631   0.1026   0.3355   0.1437   0.5957   0.1465   5.3176   1.3488   7.4330   0.9852 -2.115329 1.670262 
1 1 1   15   13   65 o   3.1162   0.9116   0.0630   0.0941   0.1112   0.1333   0.0151   0.1330   3.4003   1.3381   2.8321   1.2384 0.5682049 1.823211 
1 1 1   15   13   66 o   4.7601   0.8293   0.2742   0.0785   0.2679   0.1116   0.2804   0.1106   4.6955   1.1867   4.8248   1.1588 -0.1292882 1.658649 
1 1 1   15   13   67 o   11.753   0.3067   1.3923   0.0709   1.3013   0.0913   1.5312   0.1127   11.293   0.4040   12.213   0.4616 -0.9197731 0.6134199 
1 1 1   15   13   68 o   6.3382   0.5366   0.4306   0.0680   0.4324   0.0965   0.4288   0.0959   6.3514   0.7594   6.3250   0.7584 0.2640295E-01 1.073227 
1 1 1   15   13   69 o   2.6948   0.7691   0.0504   0.0631   0.0866   0.1004   0.0267   0.0812   3.0023   1.1662   2.3873   1.0030 0.6150012 1.538142 
1 1 1   15   13   70 o   2.3162   0.7127   0.0078   0.0605   0.0064   0.0967   0.0087   0.0776   2.4148   1.0558   2.2176   0.9574 0.1972086 1.425300 
1 1 1   15   13   71 o   3.2240   0.7705   0.1163   0.0597   0.0905   0.0830   0.1440   0.0859   2.9464   1.0781   3.5016   1.1011 -0.5551944 1.541076 
1 1 1   15   13   72 o   6.0483   0.3890   0.3817   0.0468   0.4076   0.0642   0.3525   0.0682   6.2825   0.5113   5.8141   0.5865 0.4684095 0.7780889 
1 1 1   15   13   73 o   2.8868   0.6932   0.0865   0.0487   0.0563   0.0656   0.1236   0.0728   2.4960   0.9492   3.2776   1.0104 -0.7815311 1.386364 
1 1 1   15   14    0 o  280.847   1.7096  789.154   13.578  789.154   13.578  789.154   13.578  280.847   2.4177  280.847   2.4177 0.000000 0.000000 
1 1 1   15   14    1 o  196.191   1.6025  385.243   6.2854  377.028   8.9430  393.262   8.8358  194.121   2.3034  198.260   2.2283 -4.138657 3.204903 
1 1 1   15   14    2 o  222.496   1.5078  495.271   6.7094  492.203   9.4837  498.346   9.4933  221.806   2.1378  223.187   2.1268 -1.380234 3.015530 
1 1 1   15   14    3 o   94.437   1.5339   89.020   2.8893   91.893   4.2715   86.598   3.9229   95.837   2.2285   93.037   2.1082 2.799545 3.067746 
1 1 1   15   14    4 o  124.062   1.3542  153.995   3.3589  155.002   4.6954  152.940   4.8070  124.478   1.8861  123.645   1.9439 0.8321686 2.708470 
1 1 1   15   14    5 o  196.285   1.5704  385.619   6.1403  387.165   8.3281  383.778   9.0889  196.720   2.1167  195.849   2.3204 0.8713989 3.140835 
1 1 1   15   14    6 o  183.339   1.4233  336.181   5.2096  334.779   7.1507  337.767   7.6052  182.934   1.9545  183.744   2.0695 -0.8100433 2.846544 
1 1 1   15   14    7 o  303.458   1.7986  921.364   10.864  920.177   14.665  922.807   16.174  303.251   2.4180  303.664   2.6632 -0.4132996 3.597137 
1 1 1   15   14    8 o  151.056   1.2312  228.102   3.7182  222.182   5.1779  234.405   5.3427  149.034   1.7372  153.078   1.7451 -4.044250 2.462332 
1 1 1   15   14    9 o   80.017   1.4721   64.057   2.3549   61.739   3.3148   66.420   3.3462   78.555   2.1098   81.479   2.0534 -2.924187 2.944152 
1 1 1   15   14   10 o  183.101   1.2699  335.388   4.6503  335.273   6.5841  335.502   6.5689  183.070   1.7982  183.133   1.7935 -0.6263733E-01 2.539733 
1 1 1   15   14   11 o  207.824   1.3160  432.034   5.4677  430.096   7.6188  434.092   7.8514  207.344   1.8372  208.303   1.8846 -0.9587708 2.631945 
1 1 1   15   14   12 o  223.894   1.5129  501.293   6.7705  493.691   9.3835  509.548   9.7784  222.126   2.1122  225.662   2.1666 -3.535568 3.025820 
1 1 1   15   14   13 o  142.212   1.1427  202.416   3.2484  206.678   4.5538  198.000   4.6351  143.738   1.5841  140.686   1.6473 3.051865 2.285393 
1 1 1   15   14   14 o  206.802   1.2862  427.922   5.3186  429.859   7.4485  425.907   7.5969  207.281   1.7967  206.323   1.8410 0.9575043 2.572465 
1 1 1   15   14   15 o  108.177   1.1258  117.160   2.4303  118.525   3.3389  115.623   3.5441  108.849   1.5337  107.505   1.6483 1.343658 2.251537 
1 1 1   15   14   16 o  122.962   1.1824  151.275   2.9076  150.695   4.1371  151.841   4.0872  122.729   1.6855  123.196   1.6588 -0.4669113 2.364854 
1 1 1   15   14   17 o  222.703   1.3828  496.330   6.1586  499.118   8.6699  493.491   8.7497  223.336   1.9410  222.071   1.9700 1.264557 2.765591 
1 1 1   15   14   18 o  153.968   1.0503  237.160   3.2342  238.568   4.5789  235.758   4.5689  154.424   1.4826  153.512   1.4881 0.9123535 2.100605 
1 1 1   15   14   19 o  136.631   1.0605  187.128   2.8841  190.709   3.9131  182.870   4.2674  138.068   1.4171  135.194   1.5782 2.874146 2.121081 
1 1 1   15   14   20 o   39.941   1.6655   15.998   1.3282   16.516   1.8449   15.441   1.9137   40.615   2.2711   39.268   2.4367 1.347305 3.330988 
1 1 1   15   14   21 o   72.601   1.0625   52.646   1.5412   50.624   2.1234   54.897   2.2406   71.131   1.4926   74.071   1.5124 -2.940414 2.124957 
1 1 1   15   14   22 o   50.116   1.2902   25.113   1.2899   24.791   1.7573   25.489   1.8994   49.769   1.7654   50.462   1.8820 -0.6931076 2.580472 
1 1 1   15   14   23 o   58.261   1.1348   34.011   1.3206   35.134   1.8420   32.823   1.8943   59.253   1.5544   57.268   1.6539 1.984917 2.269665 
1 1 1   15   14   24 o   30.343   1.8470   9.2452   1.1163   9.4531   1.5216   9.0029   1.6428   30.717   2.4768   29.970   2.7407 0.7466469 3.694006 
1 1 1   15   14   25 o  141.335   0.9290  199.732   2.6247  195.856   3.6419  203.922   3.7860  139.909   1.3015  142.760   1.3260 -2.850647 1.858020 
1 1 1   15   14   26 f   79.191   0.9010   62.741   1.4268   61.281   2.0069   64.233   2.0288   78.259   1.2822   80.122   1.2661 -1.863098 1.801932 
1 1 1   15   14   27 o   80.948   0.8654   65.562   1.3999   69.149   1.9939   62.074   1.9660   83.132   1.1992   78.763   1.2481 4.369186 1.730833 
1 1 1   15   14   28 o   91.898   0.8507   84.535   1.5628   83.122   2.2308   85.897   2.1901   91.142   1.2238   92.653   1.1819 -1.510826 1.701323 
1 1 1   15   14   29 o  108.055   0.8390  116.915   1.8067  117.836   2.4584  115.834   2.6639  108.521   1.1327  107.589   1.2380 0.9317017 1.677992 
1 1 1   15   14   30 o  163.541   0.9469  267.676   3.0968  266.835   4.3443  268.545   4.4157  163.281   1.3303  163.801   1.3479 -0.5204468 1.893801 
1 1 1   15   14   31 o   29.946   1.4125   9.0512   0.8390   9.6391   1.1401   8.3571   1.2389   31.019   1.8378   28.873   2.1455 2.145777 2.825007 
1 1 1   15   14   32 o   32.603   1.2586   10.742   0.8131   11.622   1.1087   9.7187   1.1961   34.064   1.6274   31.141   1.9205 2.922840 2.517262 
1 1 1   15   14   33 o  104.051   0.7618  108.317   1.5850  106.311   2.2203  110.401   2.2634  103.069   1.0771  105.033   1.0775 -1.963768 1.523506 
1 1 1   15   14   34 o   62.378   0.8396   39.029   1.0430   39.914   1.4205   37.993   1.5363   63.150   1.1247   61.605   1.2469 1.544590 1.679222 
1 1 1   15   14   35 o   59.101   0.7770   34.883   0.9138   34.205   1.2269   35.728   1.3696   58.460   1.0493   59.742   1.1463 -1.282307 1.554022 
1 1 1   15   14   36 f   56.766   0.8561   32.236   0.9714   31.452   1.3468   33.086   1.4025   56.047   1.2015   57.484   1.2199 -1.436337 1.712223 
1 1 1   15   14   37 o   44.852   0.8349   20.201   0.7414   20.563   0.9860   19.730   1.1245   45.321   1.0878   44.384   1.2668 0.9369011 1.669744 
1 1 1   15   14   38 o  103.446   0.7136  107.148   1.4760  108.510   2.0762  105.757   2.0989  104.112   0.9971  102.780   1.0211 1.332008 1.427136 
1 1 1   15   14   39 f   43.357   0.8087   18.742   0.6947   18.231   0.9163   19.432   1.0655   42.669   1.0737   44.044   1.2096 -1.375404 1.617373 
1 1 1   15   14   40 o   37.578   0.8962   14.205   0.6665   14.548   0.8869   13.760   1.0102   38.108   1.1636   37.048   1.3634 1.059547 1.792418 
1 1 1   15   14   41 o   31.731   0.9504   10.169   0.5936   10.544   0.7817   9.6592   0.9122   32.435   1.2051   31.027   1.4700 1.407352 1.900834 
1 1 1   15   14   42 o   76.749   0.6509   58.991   0.9991   59.598   1.4128   58.385   1.4132   77.144   0.9157   76.354   0.9254 0.7901611 1.301889 
1 1 1   15   14   43 o   28.225   1.0296   7.9234   0.5771   7.3960   0.7635   8.6265   0.8816   27.143   1.4064   29.306   1.5041 -2.163063 2.059219 
1 1 1   15   14   44 o   37.876   0.6270   14.205   0.4670   13.514   0.6011   15.258   0.7416   36.732   0.8182   39.020   0.9503 -2.287197 1.254027 
1 1 1   15   14   45 o   32.121   0.6666   10.393   0.4221   10.659   0.5560   10.031   0.6484   32.615   0.8524   31.626   1.0252 0.9898148 1.333233 
1 1 1   15   14   46 o   35.455   0.5699   12.647   0.3983   12.916   0.5241   12.280   0.6130   35.909   0.7297   35.001   0.8757 0.9081573 1.139879 
1 1 1   15   14   47 o   6.3911   1.7382   0.2846   0.3131   0.3696   0.4006   0.1510   0.5021   6.5687   2.3724   6.2134   2.5411 0.3552270 3.476458 
1 1 1   15   14   48 o   45.981   0.4260   21.199   0.3908   21.503   0.5369   20.857   0.5699   46.335   0.5794   45.627   0.6246 0.7071915 0.8519381 
1 1 1   15   14   49 o   24.468   0.5381   5.9923   0.2620   5.8788   0.3518   6.1337   0.3926   24.212   0.7266   24.724   0.7940 -0.5124683 1.076229 
1 1 1   15   14   50 o   32.047   0.3910   10.273   0.2497   10.089   0.3380   10.495   0.3706   31.733   0.5325   32.360   0.5726 -0.6265297 0.7819441 
1 1 1   15   14   51 o   22.469   0.4532   5.0551   0.2034   4.8719   0.2793   5.2620   0.2967   22.037   0.6338   22.901   0.6479 -0.8636799 0.9063187 
1 1 1   15   14   52 o   19.896   0.6447   3.9118   0.2453   4.2488   0.4202   3.7377   0.3020   20.514   1.0243   19.279   0.7833 1.234884 1.289462 
1 1 1   15   14   53 f   8.7175   1.5260   0.8275   0.2657   0.7058   0.3685   0.9594   0.3834   8.0443   2.2192   9.3907   2.0951 -1.346325 3.051936 
1 1 1   15   14   54 o   5.7398   1.5265   0.2432   0.2511   0.4446   0.3498   0.0291   0.3607   6.5954   2.2297   4.8843   2.0855 1.711151 3.052995 
1 1 1   15   14   55 o   12.887   0.9044   1.7070   0.2326   1.8222   0.3280   1.5904   0.3299   13.337   1.2297   12.436   1.3264 0.9013433 1.808701 
1 1 1   15   14   56 o   16.679   0.6365   2.8201   0.2121   2.7181   0.2915   2.9348   0.3091   16.362   0.8907   16.996   0.9094 -0.6343555 1.272968 
1 1 1   15   14   57 o   18.646   0.5398   3.5547   0.1993   3.8189   0.2707   3.2416   0.2946   19.431   0.6965   17.861   0.8248 1.569416 1.079534 
1 1 1   15   14   58 o   6.4193   1.1759   0.4705   0.1709   0.7363   0.2333   0.1627   0.2510   8.2072   1.4748   4.6314   1.8321 3.575813 2.351884 
1 1 1   15   14   59 o   19.402   0.4113   3.8170   0.1580   3.8537   0.2097   3.7688   0.2402   19.527   0.5370   19.276   0.6231 0.2512207 0.8225068 
1 1 1   15   14   60 o   7.4920   0.9712   0.6111   0.1411   0.4720   0.1901   0.7815   0.2104   6.4341   1.5031   8.5499   1.2303 -2.115725 1.942369 
1 1 1   15   14   61 o   12.061   0.5318   1.5065   0.1275   1.5874   0.1745   1.4139   0.1868   12.433   0.7019   11.688   0.7991 0.7445250 1.063617 
1 1 1   15   14   62 o   4.7689   1.0570   0.2561   0.1138   0.1867   0.1524   0.3436   0.1711   4.1577   1.4671   5.3802   1.5220 -1.222523 2.113975 
1 1 1   15   14   63 o   4.1355   1.0249   0.1883   0.1063   0.2451   0.1538   0.1364   0.1471   4.5467   1.4784   3.7243   1.4199 0.8224113 2.049809 
1 1 1   15   14   64 f   6.6101   0.6897   0.4788   0.0912   0.4891   0.1295   0.4687   0.1284   6.6846   0.9687   6.5356   0.9819 0.1490211 1.379355 
1 1 1   15   14   65 o   8.5587   0.4794   0.7749   0.0820   0.7847   0.1140   0.7643   0.1180   8.6269   0.6605   8.4905   0.6951 0.1364222 0.9588623 
1 1 1   15   14   66 o   9.3311   0.3648   0.8987   0.0670   0.9048   0.1043   0.8944   0.0875   9.3321   0.5588   9.3301   0.4690 0.2058029E-02 0.7295383 
1 1 1   15   14   67 o   2.8539   0.8078   0.0648   0.0717   0.1010   0.0981   0.0234   0.1050   3.1113   1.1668   2.5964   1.1175 0.5149639 1.615627 
1 1 1   15   14   68 o   3.9798   0.7910   0.1902   0.0673   0.2356   0.0940   0.1426   0.0963   4.4713   1.0649   3.4883   1.1698 0.9830239 1.581959 
1 1 1   15   14   69 o   2.6428   0.7593   0.0491   0.0616   0.0665   0.0982   0.0379   0.0791   2.8334   1.1372   2.4522   1.0065 0.3812177 1.518665 
1 1 1   15   14   70 o   2.2736   0.7156  -0.0183   0.0660  -0.0513   0.0887   0.0226   0.0987   2.0144   0.9317   2.5327   1.0863 -0.5182993 1.431174 
1 1 1   15   14   71 o   1.9536   0.6416  -0.0739   0.0616  -0.1317   0.0840  -0.0067   0.0906   1.6352   0.7967   2.2720   1.0058 -0.6367569 1.283135 
1 1 1   15   14   72 o   2.0070   0.6325  -0.0211   0.0526   0.0150   0.0745  -0.0570   0.0742   2.2263   0.9490   1.7876   0.8365 0.4387090 1.265067 
1 1 1   15   14   73 o   3.0083   0.6466   0.1004   0.0496   0.0094   0.0779   0.1623   0.0642   2.2266   0.9604   3.7900   0.8659 -1.563445 1.293134 
1 1 1   15   15    0 o   97.435   1.2486   95.048   3.4384   95.048   3.4384   95.048   3.4384   97.435   1.7658   97.435   1.7658 0.000000 0.000000 
1 1 1   15   15    1 o  278.680   1.5280  776.845   8.5143  767.663   11.884  786.528   12.204  276.990   2.1453  280.370   2.1764 -3.380402 3.055980 
1 1 1   15   15    2 o  215.665   1.5034  465.029   6.3864  467.346   9.9453  463.404   8.3311  216.112   2.3010  215.219   1.9355 0.8930969 3.006750 
1 1 1   15   15    3 o  114.876   1.2687  131.827   2.9051  134.270   4.3060  129.785   3.9359  115.850   1.8584  113.902   1.7277 1.948273 2.537495 
1 1 1   15   15    4 o  247.726   1.4659  614.017   7.2629  614.305   10.264  613.728   10.279  247.784   2.0711  247.668   2.0751 0.1166687 2.931822 
1 1 1   15   15    5 o  208.343   1.4400  434.264   5.9998  430.789   8.4285  437.833   8.5428  207.499   2.0310  209.188   2.0419 -1.689072 2.879960 
1 1 1   15   15    6 o  101.655   1.4148  103.600   2.8707   98.452   4.1201  108.456   4.0019   99.195   2.0768  104.116   1.9218 -4.921799 2.829592 
1 1 1   15   15    7 o  103.233   1.2447  106.608   2.5698  105.048   3.6164  108.199   3.6523  102.471   1.7646  103.996   1.7560 -1.525711 2.489434 
1 1 1   15   15    8 o  237.995   1.4472  565.971   6.8720  577.622   10.120  556.000   9.3616  240.261   2.1060  235.730   1.9857 4.531326 2.894458 
1 1 1   15   15    9 o   57.612   1.7001   33.208   1.9584   34.268   2.7980   32.190   2.7421   58.514   2.3909   56.711   2.4176 1.802422 3.400154 
1 1 1   15   15   10 o  265.172   1.5979  703.692   8.4742  698.213   11.947  709.239   12.022  264.133   2.2616  266.211   2.2580 -2.077820 3.195803 
1 1 1   15   15   11 o  213.853   1.3483  457.287   5.7576  452.333   7.9011  462.896   8.4075  212.622   1.8580  215.084   1.9545 -2.462051 2.696687 
1 1 1   15   15   12 o  153.531   1.1398  235.558   3.4972  242.224   5.0686  229.502   4.8314  155.601   1.6287  151.461   1.5949 4.139923 2.279577 
1 1 1   15   15   13 o  194.946   1.2361  380.244   4.8193  379.586   6.8236  380.898   6.8073  194.778   1.7516  195.115   1.7444 -0.3368835 2.472119 
1 1 1   15   15   14 o  123.071   1.2677  151.639   3.1179  154.139   4.3466  148.991   4.4750  124.118   1.7510  122.024   1.8337 2.093536 2.535416 
1 1 1   15   15   15 o  175.327   1.1828  307.503   4.1439  306.129   5.7339  309.006   5.9957  174.919   1.6390  175.735   1.7059 -0.8163910 2.365675 
1 1 1   15   15   16 o  179.887   1.4680  323.515   5.2306  326.598   7.9874  321.200   6.9210  180.626   2.2110  179.149   1.9316 1.476761 2.935951 
1 1 1   15   15   17 o  272.659   1.5107  744.156   8.2368  740.432   11.535  748.031   11.766  271.966   2.1207  273.353   2.1521 -1.387726 3.021392 
1 1 1   15   15   18 o  167.837   1.1246  281.913   3.7671  282.530   5.1665  281.213   5.5044  168.036   1.5373  167.637   1.6418 0.3990021 2.249160 
1 1 1   15   15   19 o   80.976   1.0847   65.543   1.7443   65.034   2.3277   66.196   2.6343   80.621   1.4436   81.332   1.6194 -0.7110672 2.169478 
1 1 1   15   15   20 o  134.135   0.9869  179.984   2.6452  179.124   3.6614  180.923   3.8259  133.801   1.3682  134.469   1.4226 -0.6672974 1.973776 
1 1 1   15   15   21 o  113.007   0.9533  127.734   2.1533  126.704   2.9858  128.850   3.1082  112.533   1.3266  113.480   1.3695 -0.9471970 1.906690 
1 1 1   15   15   22 f   75.010   0.9915   56.190   1.4849   54.540   2.0302   58.088   2.1774   73.829   1.3749   76.191   1.4289 -2.361526 1.982971 
1 1 1   15   15   23 o   96.661   0.8928   93.478   1.7259   92.490   2.4290   94.485   2.4527   96.146   1.2632   97.177   1.2620 -1.031151 1.785538 
1 1 1   15   15   24 f   68.871   0.9769   47.503   1.3441   48.400   1.8681   46.539   1.9354   69.547   1.3431   68.194   1.4190 1.352966 1.953826 
1 1 1   15   15   25 o  123.741   0.9125  153.101   2.2504  154.638   3.3318  151.811   3.0516  124.309   1.3401  123.174   1.2387 1.134972 1.824955 
1 1 1   15   15   26 o   31.374   1.5548   9.8046   0.9708   8.5230   1.3225   11.302   1.4295   29.162   2.2674   33.586   2.1281 -4.424007 3.109685 
1 1 1   15   15   27 o  106.892   0.8192  114.323   1.7510  114.075   2.4516  114.582   2.5017  106.774   1.1480  107.010   1.1689 -0.2361221 1.638390 
1 1 1   15   15   28 o  168.610   0.9753  284.448   3.2883  289.701   4.7100  279.453   4.5929  170.127   1.3843  167.092   1.3744 3.035141 1.950651 
1 1 1   15   15   29 o   43.903   1.0839   19.323   0.9434   19.487   1.2563   19.112   1.4284   44.120   1.4238   43.687   1.6348 0.4331551 2.167867 
1 1 1   15   15   30 o   28.181   1.4764   7.9920   0.8247   8.2078   1.1041   7.7195   1.2406   28.618   1.9290   27.744   2.2357 0.8746033 2.952860 
1 1 1   15   15   31 o   46.165   0.9399   21.138   0.8615   19.811   1.1384   22.916   1.3179   44.487   1.2794   47.842   1.3773 -3.355412 1.879863 
1 1 1   15   15   32 o   90.008   0.7681   81.134   1.3817   83.133   1.9343   79.051   1.9745   91.142   1.0611   88.874   1.1108 2.268700 1.536206 
1 1 1   15   15   33 o  104.930   0.8107  110.117   1.6957  111.327   2.5088  109.100   2.3009  105.456   1.1895  104.404   1.1019 1.052353 1.621467 
1 1 1   15   15   34 o   54.521   0.8190   29.800   0.8904   30.348   1.2198   29.175   1.3029   55.061   1.1077   53.981   1.2068 1.079735 1.638061 
1 1 1   15   15   35 o   90.721   0.7197   82.379   1.3038   82.357   1.7943   82.403   1.8977   90.710   0.9890   90.731   1.0458 -0.2050781E-01 1.439386 
1 1 1   15   15   36 o   52.260   0.9315   27.532   0.9585   26.320   1.4740   28.419   1.2618   51.249   1.4381   53.271   1.1843 -2.022495 1.862933 
1 1 1   15   15   37 o   50.420   0.7379   25.213   0.7350   24.007   0.9576   26.943   1.1468   48.970   0.9777   51.871   1.1055 -2.900345 1.475818 
1 1 1   15   15   38 o  118.316   0.9138  140.156   2.1612  136.681   2.9983  143.915   3.1181  116.792   1.2836  119.840   1.3010 -3.047745 1.827603 
1 1 1   15   15   39 o  116.856   0.7254  136.737   1.6950  135.630   2.3742  137.888   2.4207  116.374   1.0201  117.337   1.0315 -0.9626923 1.450706 
1 1 1   15   15   40 o   56.710   0.6808   32.299   0.7687   33.293   1.0483   31.143   1.1306   57.661   0.9090   55.759   1.0138 1.901985 1.361683 
1 1 1   15   15   41 o   67.576   0.6378   45.541   0.8499   44.630   1.1073   46.846   1.3257   66.765   0.8293   68.387   0.9693 -1.621437 1.275624 
1 1 1   15   15   42 o   38.416   0.7362   14.664   0.5572   14.093   0.7217   15.507   0.8766   37.504   0.9621   39.328   1.1145 -1.823551 1.472312 
1 1 1   15   15   43 o   10.469   2.0150   1.1154   0.4267   0.9437   0.5462   1.3842   0.6835   9.5109   2.7287   11.427   2.9656 -1.915874 4.029953 
1 1 1   15   15   44 o   17.332   1.4621   3.0483   0.5052   2.9336   0.7358   3.1507   0.6949   17.013   2.1625   17.651   1.9685 -0.6385555 2.924286 
1 1 1   15   15   45 o   28.796   0.7805   8.2857   0.4479   7.8873   0.6036   8.7739   0.6683   28.032   1.0766   29.560   1.1304 -1.528008 1.561045 
1 1 1   15   15   46 o   24.367   0.6868   6.0580   0.3208   6.3341   0.4055   5.5958   0.5247   25.135   0.8066   23.598   1.1117 1.537458 1.373502 
1 1 1   15   15   47 o   16.151   1.1148   2.6355   0.3159   2.6309   0.3674   2.6487   0.6189   16.170   1.1360   16.132   1.9184 0.3791046E-01 2.229515 
1 1 1   15   15   48 o   28.588   0.5006   8.2370   0.2825   8.4737   0.3740   7.9224   0.4312   29.076   0.6432   28.100   0.7673 0.9754620 1.001191 
1 1 1   15   15   49 o   28.184   0.4614   8.0133   0.2562   8.2613   0.3376   7.6767   0.3934   28.708   0.5880   27.659   0.7112 1.049604 0.9228263 
1 1 1   15   15   50 f   14.124   0.7644   1.9973   0.2136   1.9077   0.2796   2.1229   0.3311   13.755   1.0164   14.494   1.1420 -0.7391930 1.528798 
1 1 1   15   15   51 o   28.536   0.3754   8.1474   0.2117   8.0560   0.2780   8.2735   0.3265   28.351   0.4904   28.720   0.5684 -0.3690376 0.7507180 
1 1 1   15   15   52 o   10.624   0.8264   1.1409   0.1748   0.9957   0.2387   1.3084   0.2565   9.8946   1.2064   11.354   1.1297 -1.459419 1.652752 
1 1 1   15   15   53 o   20.109   0.3417   4.0555   0.1370   4.0746   0.2020   4.0392   0.1865   20.150   0.5012   20.068   0.4647 0.8293724E-01 0.6834843 
1 1 1   15   15   54 o   5.5683   1.4750   0.2514   0.2251   0.1443   0.3064   0.3771   0.3318   4.9711   2.0030   6.1655   2.1658 -1.194363 2.950052 
1 1 1   15   15   55 o   9.0531   1.2105   0.8955   0.2121   1.0375   0.2904   0.7333   0.3104   9.9833   1.4544   8.1229   1.9353 1.860391 2.420901 
1 1 1   15   15   56 o   18.579   0.5325   3.4970   0.1971   3.4852   0.2669   3.5112   0.2922   18.555   0.7191   18.603   0.7855 -0.4743958E-01 1.064936 
1 1 1   15   15   57 o   14.281   0.6923   2.1205   0.1902   2.1831   0.2408   2.0165   0.3104   14.624   0.8232   13.938   1.1134 0.6860161 1.384695 
1 1 1   15   15   58 o   9.0543   0.8720   0.8592   0.1573   0.7730   0.2128   0.9632   0.2336   8.5525   1.2438   9.5561   1.2224 -1.003534 1.743967 
1 1 1   15   15   59 o   8.6708   0.7985   0.7930   0.1378   0.7728   0.1850   0.8181   0.2065   8.5676   1.0796   8.7739   1.1769 -0.2062807 1.597020 
1 1 1   15   15   60 o   5.0974   1.0999   0.3014   0.1260   0.3757   0.1730   0.2173   0.1840   5.6871   1.4993   4.5077   1.6099 1.179364 2.199886 
1 1 1   15   15   61 o   8.3457   0.6915   0.7348   0.1148   0.6339   0.1569   0.8507   0.1683   7.7135   1.0173   8.9779   0.9370 -1.264318 1.383068 
1 1 1   15   15   62 o   4.8252   0.9853   0.2774   0.1019   0.3253   0.1408   0.2247   0.1477   5.2601   1.3356   4.3904   1.4490 0.8697429 1.970681 
1 1 1   15   15   63 o   4.7608   0.9209   0.2748   0.0907   0.3017   0.1259   0.2459   0.1307   5.0257   1.2552   4.4960   1.3480 0.5297794 1.841895 
1 1 1   15   15   64 o   5.6153   0.7662   0.3655   0.0842   0.4140   0.1210   0.3200   0.1173   6.0691   0.9972   5.1614   1.1636 0.9077196 1.532470 
1 1 1   15   15   65 o   2.5358   0.7972  -0.0263   0.0847   0.0574   0.1206  -0.1076   0.1189   2.9274   1.2258   2.1441   1.0196 0.7832513 1.594418 
1 1 1   15   15   66 o   4.6745   0.7589   0.2582   0.0694   0.2494   0.1026   0.2656   0.0941   4.5629   1.1289   4.7860   1.0144 -0.2231011 1.517722 
1 1 1   15   15   67 o   2.9126   0.8141   0.0755   0.0706   0.0903   0.0965   0.0585   0.1036   3.0112   1.1495   2.8139   1.1531 0.1973388 1.628217 
1 1 1   15   15   68 o   2.9275   0.7773   0.0856   0.0615   0.0772   0.0836   0.0955   0.0909   2.8247   1.0725   3.0303   1.1254 -0.2055643 1.554621 
1 1 1   15   15   69 o   4.6618   0.6210   0.2532   0.0521   0.2090   0.0907   0.2751   0.0637   4.2012   1.0751   5.1225   0.6220 -0.9212222 1.242050 
1 1 1   15   15   70 o   4.8529   0.5497   0.2547   0.0514   0.2031   0.0701   0.3146   0.0755   4.2578   0.8536   5.4479   0.6930 -1.190117 1.099478 
1 1 1   15   15   71 o   2.0938   0.6622  -0.0156   0.0565  -0.0095   0.0747  -0.0238   0.0865   2.0616   0.9129   2.1261   0.9594 -0.6449747E-01 1.324379 
1 1 1   15   15   72 o   1.9930   0.6156  -0.0030   0.0468  -0.0166   0.0662   0.0105   0.0661   1.8977   0.8486   2.0883   0.8921 -0.1906775 1.231278 
1 1 1   15   16    0 o  225.408   1.2990  508.327   8.2804  508.327   8.2804  508.327   8.2804  225.408   1.8370  225.408   1.8370 0.000000 0.000000 
1 1 1   15   16    1 o  132.586   1.0888  175.621   2.8830  171.835   3.9527  179.924   4.2141  131.062   1.5079  134.109   1.5711 -3.047119 2.177696 
1 1 1   15   16    2 f  163.166   1.1794  266.505   3.8279  264.850   5.7090  267.857   5.1596  162.702   1.7544  163.631   1.5766 -0.9287720 2.358738 
1 1 1   15   16    3 o  143.247   1.0803  205.276   3.0948  205.519   4.3549  205.028   4.3989  143.332   1.5192  143.161   1.5363 0.1718445 2.160615 
1 1 1   15   16    4 o   95.825   1.1305   91.891   2.1660   93.659   3.0472   90.085   3.0793   96.758   1.5747   94.893   1.6225 1.864899 2.261009 
1 1 1   15   16    5 f  173.249   1.1372  300.279   3.9402  300.040   5.5417  300.524   5.6034  173.180   1.6000  173.318   1.6165 -0.1388245 2.274435 
1 1 1   15   16    6 o  149.779   1.2791  224.369   3.8169  225.498   5.6584  223.425   5.1705  150.121   1.8846  149.436   1.7300 0.6845093 2.558249 
1 1 1   15   16    7 o  145.745   1.2855  212.450   3.7359  213.663   5.5064  211.416   5.0854  146.127   1.8841  145.363   1.7492 0.7640381 2.570920 
1 1 1   15   16    8 o   51.640   1.7353   26.870   1.7767   25.136   2.6411   28.303   2.4013   50.104   2.6356   53.176   2.2579 -3.071945 3.470534 
1 1 1   15   16    9 o   46.280   1.7841   21.502   1.6444   23.793   2.3271   19.217   2.3240   48.752   2.3867   43.809   2.6525 4.943359 3.568192 
1 1 1   15   16   10 o  207.703   1.2743  431.678   5.2934  431.875   7.4928  431.482   7.4792  207.750   1.8033  207.656   1.8009 0.9439087E-01 2.548536 
1 1 1   15   16   11 o   52.025   1.7937   27.557   1.8304   30.142   2.4385   24.222   2.7701   54.874   2.2219   49.175   2.8166 5.698700 3.587493 
1 1 1   15   16   12 o  118.082   1.0629  139.487   2.5101  141.954   3.5689  137.072   3.5310  119.115   1.4981  117.049   1.5084 2.066620 2.125880 
1 1 1   15   16   13 o  144.596   1.0761  209.159   3.1117  211.496   4.4397  206.903   4.3626  145.389   1.5268  143.803   1.5169 1.586853 2.152239 
1 1 1   15   16   14 o  134.797   1.0676  181.816   2.8738  181.622   4.1785  181.992   3.9587  134.727   1.5507  134.868   1.4676 -0.1413727 2.135118 
1 1 1   15   16   15 o  133.556   1.0597  178.605   2.8280  182.223   3.9419  174.769   4.0594  134.952   1.4605  132.159   1.5358 2.792664 2.119348 
1 1 1   15   16   16 o  155.773   1.1171  243.032   3.4677  240.215   5.1097  245.438   4.7216  154.930   1.6490  156.615   1.5074 -1.684952 2.234156 
1 1 1   15   16   17 o  139.329   1.0853  194.272   3.0240  193.251   4.3026  195.269   4.2512  138.967   1.5481  139.692   1.5216 -0.7250671 2.170670 
1 1 1   15   16   18 o   69.036   1.4726   48.456   1.9064   45.570   3.2838   49.923   2.3414   67.445   2.4345   70.627   1.6576 -3.182083 2.945189 
1 1 1   15   16   19 o   45.767   1.4168   20.955   1.2962   20.426   1.7982   21.526   1.8701   45.167   1.9906   46.366   2.0167 -1.199482 2.833626 
1 1 1   15   16   20 o  151.929   1.0215  230.913   3.1031  233.967   4.4497  228.022   4.3295  152.906   1.4551  150.952   1.4341 1.953659 2.042982 
1 1 1   15   16   21 o  121.308   0.9488  147.244   2.3017  146.508   3.2386  147.996   3.2720  121.002   1.3382  121.614   1.3452 -0.6125107 1.897502 
1 1 1   15   16   22 o   51.168   1.1587   26.145   1.1819   25.466   1.5989   26.962   1.7548   50.440   1.5849   51.896   1.6907 -1.456169 2.317433 
1 1 1   15   16   23 o  103.708   0.9033  107.697   1.8705  108.988   2.5829  106.272   2.7126  104.364   1.2374  103.051   1.3161 1.312775 1.806507 
1 1 1   15   16   24 o  115.839   0.8835  134.248   2.0460  133.313   2.8458  135.249   2.9437  115.423   1.2328  116.256   1.2660 -0.8332138 1.767071 
1 1 1   15   16   25 o  152.100   1.1253  231.464   3.3720  232.487   5.2465  230.744   4.4015  152.372   1.7216  151.829   1.4495 0.5422211 2.250547 
1 1 1   15   16   26 f   69.351   0.9812   48.139   1.3608   47.975   1.9095   48.308   1.9399   69.231   1.3790   69.471   1.3962 -0.2393875 1.962411 
1 1 1   15   16   27 o   30.272   1.5157   9.3813   0.8984   10.760   1.2181   7.7365   1.3303   32.773   1.8584   27.772   2.3950 5.000835 3.031492 
1 1 1   15   16   28 o   74.489   0.8578   55.539   1.2735   55.481   1.8800   55.588   1.7312   74.451   1.2626   74.528   1.1614 -0.7674408E-01 1.715518 
1 1 1   15   16   29 o   86.060   0.8585   74.149   1.4773   75.851   2.0847   72.433   2.0937   87.054   1.1974   85.067   1.2306 1.986298 1.716993 
1 1 1   15   16   30 o   27.955   1.4468   7.8318   0.8046   7.7883   1.0819   7.8855   1.2035   27.872   1.9409   28.038   2.1463 -0.1653748 2.893682 
1 1 1   15   16   31 o   57.848   0.8299   33.489   0.9568   33.395   1.2986   33.601   1.4150   57.761   1.1241   57.934   1.2212 -0.1729164 1.659822 
1 1 1   15   16   32 o   47.147   0.9145   22.190   0.8575   21.648   1.1470   22.877   1.2911   46.499   1.2334   47.794   1.3507 -1.295177 1.829093 
1 1 1   15   16   33 o   58.840   0.8424   34.719   0.9894   33.628   1.4304   35.720   1.3701   57.950   1.2342   59.731   1.1469 -1.780724 1.684781 
1 1 1   15   16   34 o   89.903   0.7836   80.943   1.4084   81.581   1.9662   80.270   2.0183   90.269   1.0891   89.537   1.1271 0.7315826 1.567274 
1 1 1   15   16   35 o   27.837   1.2059   7.8408   0.6601   8.1827   0.8694   7.3753   1.0144   28.569   1.5216   27.105   1.8712 1.463799 2.411789 
1 1 1   15   16   36 o   50.062   0.7655   25.043   0.7613   24.651   1.0155   25.547   1.1503   49.619   1.0233   50.505   1.1388 -0.8857498 1.531002 
1 1 1   15   16   37 o   48.287   0.7589   23.355   0.7301   23.388   0.9905   23.315   1.0804   48.328   1.0248   48.246   1.1197 0.8197021E-01 1.517812 
1 1 1   15   16   38 o   19.059   1.5067   3.7193   0.5645   4.2350   0.7707   3.1221   0.8293   20.523   1.8775   17.594   2.3569 2.929066 3.013304 
1 1 1   15   16   39 o   21.024   1.2025   4.5227   0.4943   4.9259   0.6533   3.9827   0.7561   22.153   1.4744   19.896   1.9001 2.257883 2.405084 
1 1 1   15   16   40 o   17.141   1.3489   2.9183   0.4559   2.7362   0.5895   3.1893   0.7190   16.492   1.7871   17.790   2.0209 -1.298225 2.697738 
1 1 1   15   16   41 o   36.792   0.6992   13.548   0.5038   13.475   0.6489   13.659   0.7995   36.676   0.8846   36.909   1.0831 -0.2326393 1.398467 
1 1 1   15   16   42 f   11.414   1.7943   1.4090   0.4023   1.6545   0.5217   1.0489   0.6319   12.791   2.0391   10.037   2.9530 2.754744 3.588644 
1 1 1   15   16   43 o   17.474   1.3232   3.0883   0.4548   3.0699   0.7092   3.1012   0.5927   17.413   2.0365   17.535   1.6901 -0.1222134 2.646437 
1 1 1   15   16   44 o   46.815   0.5490   21.924   0.5112   21.615   0.6855   22.311   0.7671   46.449   0.7379   47.182   0.8130 -0.7326126 1.097921 
1 1 1   15   16   45 o   36.013   0.5658   12.977   0.4021   12.837   0.5260   13.173   0.6236   35.788   0.7349   36.237   0.8604 -0.4495583 1.131539 
1 1 1   15   16   46 o   8.4798   1.9709   0.7250   0.3845   0.7622   0.5007   0.6716   0.6001   8.5690   2.6523   8.3906   2.9160 0.1784697 3.941814 
1 1 1   15   16   47 o   26.281   0.7424   6.9310   0.3894   7.2698   0.5732   6.6406   0.5307   26.873   1.0665   25.689   1.0329 1.183897 1.484722 
1 1 1   15   16   48 o   10.202   1.2467   1.0887   0.2400   1.1126   0.3057   1.0504   0.3877   10.468   1.4600   9.9361   2.0212 0.5321150 2.493371 
1 1 1   15   16   49 o   10.507   1.0789   1.0961   0.2221   0.9902   0.2819   1.2693   0.3605   9.8678   1.4283   11.146   1.6173 -1.278256 2.157725 
1 1 1   15   16   50 o   34.595   0.3668   12.068   0.2503   12.455   0.3309   11.552   0.3826   35.253   0.4693   33.936   0.5638 1.317097 0.7335643 
1 1 1   15   16   51 o   7.1451   1.3058   0.5526   0.1866   0.5669   0.2443   0.5327   0.2891   7.2619   1.7087   7.0282   1.9751 0.2337871 2.611612 
1 1 1   15   16   52 o   4.1983   1.2387   0.0435   0.1717   0.0002   0.2246   0.1044   0.2664   3.8212   1.6391   4.5753   1.8576 -0.7540998 2.477396 
1 1 1   15   16   53 o   14.566   0.4595   2.1243   0.1288   2.0918   0.1609   2.1820   0.2148   14.426   0.5578   14.706   0.7304 -0.2806053 0.9190094 
1 1 1   15   16   54 o   9.7162   0.6513   0.9703   0.1251   1.0795   0.1717   0.8467   0.1827   10.320   0.8319   9.1123   1.0023 1.207781 1.302556 
1 1 1   15   16   55 o   10.215   0.9556   1.1020   0.1927   1.2390   0.2652   0.9487   0.2805   10.938   1.2123   9.4917   1.4776 1.446024 1.911294 
1 1 1   15   16   56 o   6.3365   1.2822   0.4507   0.1708   0.3892   0.2309   0.5251   0.2540   5.8922   1.7964   6.7807   1.8300 -0.8884735 2.564368 
1 1 1   15   16   57 o   20.234   0.4425   4.2151   0.1741   4.4539   0.2254   3.8623   0.2740   20.992   0.5369   19.475   0.7035 1.517248 0.8849998 
1 1 1   15   16   58 o   13.753   0.5137   1.9476   0.1404   2.0708   0.1923   1.8071   0.2055   14.243   0.6751   13.263   0.7746 0.9803257 1.027495 
1 1 1   15   16   59 o   4.1014   1.1101   0.1559   0.1274   0.1477   0.1761   0.1649   0.1846   4.0286   1.5485   4.1743   1.5909 -0.1457753 2.220107 
1 1 1   15   16   60 o   9.3636   0.6031   0.9187   0.1125   0.9404   0.1537   0.8938   0.1651   9.5033   0.8088   9.2238   0.8950 0.2794275 1.206253 
1 1 1   15   16   61 o   7.6988   0.6644   0.6323   0.1023   0.6305   0.1430   0.6341   0.1463   7.6930   0.9296   7.7045   0.9494 -0.1149511E-01 1.328709 
1 1 1   15   16   62 o   2.9618   0.9035   0.0093   0.1003   0.0952   0.1477  -0.0644   0.1367   3.3963   1.3819   2.5274   1.1643 0.8688571 1.806975 
1 1 1   15   16   63 o   3.4494   0.9384   0.1275   0.0917   0.1544   0.1302   0.1010   0.1293   3.6406   1.3480   3.2581   1.3060 0.3825474 1.876842 
1 1 1   15   16   64 o   2.6468   0.8189   0.0128   0.0829  -0.0048   0.1188   0.0295   0.1159   2.5683   1.1427   2.7254   1.1734 -0.1571000 1.637892 
1 1 1   15   16   65 o   3.4892   0.8469   0.1409   0.0717   0.1657   0.1036   0.1180   0.0994   3.7134   1.2135   3.2649   1.1817 0.4485595 1.693785 
1 1 1   15   16   66 o   2.5579   0.7517   0.0387   0.0633   0.0386   0.0867   0.0388   0.0925   2.5309   1.0483   2.5849   1.0775 -0.5399227E-01 1.503314 
1 1 1   15   16   67 o   4.2085   0.7276   0.2107   0.0616   0.2519   0.0842   0.1633   0.0903   4.7121   0.9264   3.7049   1.1222 1.007128 1.455225 
1 1 1   15   16   68 o   2.9383   0.7446   0.0918   0.0556   0.0958   0.0763   0.0872   0.0813   2.9706   1.0391   2.9060   1.0669 0.6458020E-01 1.489290 
1 1 1   15   16   69 o   2.2978   0.7135   0.0006   0.0625   0.0039   0.0949  -0.0020   0.0831   2.3818   1.0437   2.2138   0.9732 0.1680324 1.427072 
1 1 1   15   16   70 o   3.5037   0.7244   0.1432   0.0540   0.1471   0.0743   0.1388   0.0785   3.5563   1.0022   3.4511   1.0463 0.1052387 1.448818 
1 1 1   15   16   71 o   2.3847   0.6807   0.0344   0.0511   0.0060   0.0705   0.0659   0.0743   2.1121   0.9125   2.6573   1.0103 -0.5452056 1.361329 
1 1 1   15   17    0 o  324.823   1.7552  1055.96   16.124  1055.96   16.124  1055.96   16.124  324.823   2.4822  324.823   2.4822 0.000000 0.000000 
1 1 1   15   17    1 o  198.142   1.2105  392.971   4.7950  398.334   6.7143  387.388   6.8500  199.524   1.6826  196.760   1.7407 2.764542 2.420977 
1 1 1   15   17    2 o  206.868   1.2387  428.391   5.1214  423.236   7.3572  433.237   7.1337  205.658   1.7887  208.079   1.7142 -2.421158 2.477456 
1 1 1   15   17    3 o  275.751   1.4743  760.996   8.1299  754.474   11.403  767.739   11.594  274.551   2.0767  276.952   2.0932 -2.400970 2.948556 
1 1 1   15   17    4 o   98.453   1.1114   97.242   2.1738   99.390   2.9284   94.605   3.2442   99.671   1.4691   97.236   1.6682 2.435318 2.222850 
1 1 1   15   17    5 o  150.006   1.0932  225.440   3.2732  230.746   4.5215  219.598   4.7447  151.866   1.4887  148.146   1.6014 3.719681 2.186417 
1 1 1   15   17    6 f  175.630   1.2725  309.442   4.3410  305.494   7.0108  311.896   5.5282  174.703   2.0065  176.556   1.5656 -1.853027 2.544991 
1 1 1   15   17    7 o   53.747   1.4552   28.937   1.5610   28.583   2.2745   29.252   2.1462   53.434   2.1284   54.060   1.9851 -0.6256790 2.910391 
1 1 1   15   17    8 o   25.702   2.7412   6.6445   1.4053   6.3985   2.0404   6.8665   1.9383   25.245   4.0412   26.160   3.7048 -0.9152718 5.482371 
1 1 1   15   17    9 o  112.399   0.9885  126.399   2.2220  128.038   3.1477  124.771   3.1370  113.126   1.3912  111.673   1.4046 1.453552 1.976943 
1 1 1   15   17   10 o   63.682   1.3310   40.845   1.6815   43.035   2.2772   38.220   2.4934   65.575   1.7363   61.789   2.0177 3.785538 2.661951 
1 1 1   15   17   11 o  195.335   1.1932  381.792   4.6606  385.056   6.6641  378.667   6.5204  196.151   1.6987  194.519   1.6760 1.632065 2.386351 
1 1 1   15   17   12 o   83.065   1.0875   68.849   1.8035   72.275   2.6485   65.887   2.4627   84.986   1.5582   81.144   1.5175 3.841293 2.175002 
1 1 1   15   17   13 o  112.063   1.1434  125.707   2.5108  125.521   3.9688  125.830   3.2420  111.985   1.7720  112.140   1.4455 -0.1550980 2.286832 
1 1 1   15   17   14 o   71.429   1.1183   51.048   1.5974   52.018   2.2778   50.110   2.2408   72.097   1.5797   70.762   1.5833 1.334976 2.236612 
1 1 1   15   17   15 o  104.436   0.9786  109.126   2.0438  109.959   2.9060  108.312   2.8751  104.830   1.3860  104.042   1.3817 0.7876511 1.957105 
1 1 1   15   17   16 o  170.974   1.1499  292.515   3.9118  293.142   5.8397  292.005   5.2686  171.133   1.7062  170.816   1.5422 0.3175812 2.299869 
1 1 1   15   17   17 o   17.688   3.2660   3.2472   1.1867   4.1243   1.7006   2.4149   1.6566   19.853   4.3994   15.522   4.8282 4.331669 6.531989 
1 1 1   15   17   18 o   87.323   0.9385   76.346   1.6333   76.840   2.2221   75.765   2.4087   87.633   1.2679   87.013   1.3841 0.6199112 1.877017 
1 1 1   15   17   19 o   41.093   1.3507   16.923   1.1060   17.068   1.5043   16.753   1.6315   41.287   1.8218   40.898   1.9946 0.3886223 2.701349 
1 1 1   15   17   20 o  109.943   0.8709  120.882   1.9139  118.952   2.6569  122.965   2.7595  109.032   1.2184  110.854   1.2446 -1.822487 1.741733 
1 1 1   15   17   21 o   22.051   2.4008   4.9463   1.0206   3.9379   1.3991   6.0930   1.4920   19.467   3.7265   24.635   3.0281 -5.167910 4.801675 
1 1 1   15   17   22 f  101.322   0.8876  102.695   1.7982  104.579   2.5762  100.905   2.5110  102.227   1.2601  100.416   1.2503 1.810860 1.775105 
1 1 1   15   17   23 o  124.579   0.8988  155.289   2.2390  156.845   3.2035  153.802   3.1307  125.189   1.2795  123.970   1.2627 1.219215 1.797619 
1 1 1   15   17   24 o   80.026   0.8882   64.116   1.4209   66.599   2.0104   61.637   2.0085   81.576   1.2322   78.476   1.2797 3.099831 1.776465 
1 1 1   15   17   25 o   52.773   1.0548   27.796   1.1115   29.904   1.6233   25.936   1.5251   54.651   1.4851   50.895   1.4983 3.755840 2.109605 
1 1 1   15   17   26 o   22.393   2.0824   5.0383   0.9275   5.0189   1.2471   5.0624   1.3875   22.351   2.7899   22.436   3.0921 -0.8472633E-01 4.164732 
1 1 1   15   17   27 o   58.568   0.9228   34.125   1.0732   32.671   1.4220   36.048   1.6357   57.131   1.2445   60.004   1.3630 -2.873386 1.845693 
1 1 1   15   17   28 o   74.915   0.8934   56.180   1.3281   56.159   1.7709   56.207   2.0077   74.904   1.1821   74.926   1.3398 -0.2184296E-01 1.786717 
1 1 1   15   17   29 o   66.942   0.9072   45.059   1.2079   47.132   1.6488   42.658   1.7748   68.616   1.2014   65.269   1.3596 3.347374 1.814375 
1 1 1   15   17   30 o  102.089   0.8478  104.340   1.7305  101.309   2.4374  107.420   2.4574  100.593   1.2115  103.585   1.1862 -2.992035 1.695504 
1 1 1   15   17   31 o  109.170   0.8541  119.309   1.8588  119.013   2.5272  119.657   2.7437  109.028   1.1590  109.311   1.2550 -0.2830505 1.708292 
1 1 1   15   17   32 o   55.433   0.8625   30.703   0.9496   30.199   1.2657   31.353   1.4363   54.917   1.1523   55.949   1.2836 -1.031319 1.724955 
1 1 1   15   17   33 f   81.556   0.7210   66.589   1.1761   66.392   1.6661   66.785   1.6604   81.435   1.0229   81.676   1.0165 -0.2414474 1.442095 
1 1 1   15   17   34 f   12.770   2.4295   1.7041   0.6310   1.6597   0.8446   1.7602   0.9491   12.575   3.3121   12.965   3.5551 -0.3901148 4.858929 
1 1 1   15   17   35 o   10.486   2.4251   1.0714   0.6006   1.3728   0.8018   0.6861   0.9066   11.503   3.3079   9.4689   3.5472 2.034467 4.850283 
1 1 1   15   17   36 o   20.655   1.3289   4.2590   0.5445   4.0698   0.7189   4.5136   0.8340   20.126   1.7859   21.185   1.9683 -1.058235 2.657777 
1 1 1   15   17   37 o   29.414   0.9361   8.7202   0.5453   9.0207   0.7293   8.3394   0.8211   29.998   1.2155   28.830   1.4240 1.168186 1.872277 
1 1 1   15   17   38 o   13.916   1.8681   2.0693   0.4933   2.3350   0.6404   1.6816   0.7736   15.220   2.1039   12.611   3.0876 2.608676 3.736258 
1 1 1   15   17   39 f   34.635   0.7424   12.008   0.5101   11.906   0.6783   12.141   0.7740   34.471   0.9838   34.799   1.1120 -0.3284798 1.484766 
1 1 1   15   17   40 o   56.450   0.5559   31.907   0.6259   31.808   0.8540   32.022   0.9200   56.358   0.7577   56.541   0.8136 -0.1830292 1.111781 
1 1 1   15   17   41 o   38.812   0.6230   15.011   0.4789   14.509   0.6301   15.698   0.7370   38.053   0.8279   39.571   0.9313 -1.518326 1.246071 
1 1 1   15   17   42 o   30.198   0.7223   9.0403   0.4220   8.7367   0.5292   9.5707   0.6996   29.521   0.8963   30.875   1.1329 -1.353643 1.444588 
1 1 1   15   17   43 o   18.523   0.9844   3.4699   0.3577   3.5317   0.4653   3.3806   0.5595   18.739   1.2415   18.307   1.5280 0.4319439 1.968811 
1 1 1   15   17   44 o   30.125   0.6102   9.1271   0.3625   9.2332   0.4761   8.9808   0.5592   30.343   0.7846   29.908   0.9348 0.4353371 1.220426 
1 1 1   15   17   45 o   7.5859   1.6431   0.5995   0.2948   0.8513   0.3789   0.2134   0.4692   8.9435   2.1430   6.2283   2.4913 2.715196 3.286147 
1 1 1   15   17   46 o   38.285   0.4817   14.593   0.3630   14.124   0.4698   15.288   0.5719   37.536   0.6258   39.034   0.7326 -1.498180 0.9634967 
1 1 1   15   17   47 o   35.594   0.6134   12.755   0.4360   13.565   0.6161   11.943   0.6170   36.734   0.8386   34.454   0.8954 2.279831 1.226816 
1 1 1   15   17   48 o   39.202   0.4439   15.417   0.3358   15.407   0.4226   15.434   0.5531   39.202   0.5390   39.202   0.7054 0.3433228E-04 0.8877718 
1 1 1   15   17   49 o   18.462   0.7907   3.4877   0.2827   3.6044   0.3610   3.3028   0.4544   18.897   0.9552   18.027   1.2602 0.8696136 1.581362 
1 1 1   15   17   50 o   34.187   0.3310   11.754   0.2177   11.846   0.2733   11.595   0.3600   34.384   0.3974   33.991   0.5296 0.3933296 0.6620950 
1 1 1   15   17   51 o   17.224   0.5143   3.0043   0.1714   3.0497   0.2176   2.9300   0.2784   17.414   0.6247   17.035   0.8172 0.3791828 1.028634 
1 1 1   15   17   52 o   17.475   0.4336   3.1233   0.1395   3.2059   0.1685   2.9434   0.2486   17.871   0.4715   17.078   0.7278 0.7924862 0.8671817 
1 1 1   15   17   53 o   10.428   0.6815   1.1178   0.1379   1.1527   0.1767   1.0633   0.2206   10.663   0.8287   10.192   1.0822 0.4707451 1.363025 
1 1 1   15   17   54 o   8.1543   0.7911   0.6856   0.1283   0.6825   0.1727   0.6894   0.1918   8.1465   1.0598   8.1621   1.1748 -0.1559353E-01 1.582198 
1 1 1   15   17   55 o   18.512   0.1945   3.4302   0.0720   3.3102   0.0994   3.5624   0.1044   18.173   0.2734   18.852   0.2768 -0.6789265 0.3890722 
1 1 1   15   17   56 o   24.220   0.1782   5.8591   0.0856   5.7273   0.1131   6.0355   0.1308   23.906   0.2366   24.534   0.2666 -0.6279068 0.3564153 
1 1 1   15   17   57 o   10.179   0.7441   1.0771   0.1490   1.0248   0.1920   1.1561   0.2361   9.9103   0.9689   10.448   1.1297 -0.5381317 1.488243 
1 1 1   15   17   58 o   4.3506   1.1321   0.1940   0.1294   0.1927   0.1773   0.1955   0.1893   4.3211   1.5766   4.3802   1.6250 -0.5915070E-01 2.264106 
1 1 1   15   17   59 o   5.5485   1.0093   0.3547   0.1138   0.2753   0.1541   0.4500   0.1688   4.8591   1.4646   6.2379   1.3892 -1.378780 2.018640 
1 1 1   15   17   60 o   4.9890   1.0395   0.3005   0.1113   0.3292   0.1528   0.2680   0.1625   5.2492   1.4205   4.7289   1.5180 0.5203757 2.078998 
1 1 1   15   17   61 o   3.1241   0.9209   0.0350   0.1013  -0.0626   0.1404   0.1411   0.1464   2.5689   1.1819   3.6792   1.4125 -1.110224 1.841773 
1 1 1   15   17   62 o   4.9178   0.9331   0.3047   0.0945   0.2588   0.1325   0.3522   0.1349   4.5057   1.3582   5.3299   1.2799 -0.8242521 1.866240 
1 1 1   15   17   63 o   4.8953   0.8464   0.2913   0.0823   0.3093   0.1175   0.2739   0.1152   5.0588   1.1817   4.7318   1.2122 0.3269906 1.692858 
1 1 1   15   17   64 o   4.8668   0.7548   0.2781   0.0744   0.3867   0.1067   0.1755   0.1037   5.9264   0.9000   3.8072   1.2120 2.119165 1.509644 
1 1 1   15   17   65 o   7.7673   0.3925   0.6203   0.0607   0.6919   0.0916   0.5644   0.0809   8.1593   0.5613   7.3753   0.5488 0.7839990 0.7849743 
1 1 1   15   17   66 o   5.0417   0.5905   0.2855   0.0564   0.3543   0.0786   0.2124   0.0810   5.7883   0.6789   4.2952   0.9665 1.493082 1.181084 
1 1 1   15   17   67 o   5.9854   0.4196   0.3759   0.0499   0.3429   0.0721   0.4063   0.0692   5.7152   0.6310   6.2555   0.5533 -0.5403671 0.8392735 
1 1 1   15   17   68 o   2.5356   0.7143   0.0455   0.0567   0.0808   0.0757   0.0002   0.0857   2.8138   1.0297   2.2573   0.9904 0.5564737 1.428676 
1 1 1   15   17   69 o   4.2912   0.6317   0.2081   0.0524   0.2053   0.0720   0.2113   0.0763   4.2711   0.8732   4.3114   0.9130 -0.4029703E-01 1.263363 
1 1 1   15   17   70 o   2.0847   0.6459  -0.0028   0.0516  -0.0114   0.0728   0.0059   0.0733   2.0228   0.8978   2.1465   0.9288 -0.1236160 1.291775 
1 1 1   15   18    0 o  169.270   1.0792  286.687   5.1657  286.687   5.1657  286.687   5.1657  169.270   1.5262  169.270   1.5262 0.000000 0.000000 
1 1 1   15   18    1 o   30.288   2.3771   9.3237   1.4199   8.2246   2.1093   10.234   1.9200   28.625   3.6844   31.951   3.0046 -3.326622 4.754211 
1 1 1   15   18    2 o   99.648   1.0103   99.351   2.0135   99.684   2.8551   99.022   2.8400   99.814   1.4302   99.482   1.4274 0.3322296 2.020670 
1 1 1   15   18    3 o   31.050   2.2177   9.6498   1.3759   9.2537   1.8965   10.090   1.9991   30.378   3.1215   31.721   3.1511 -1.342083 4.435447 
1 1 1   15   18    4 o   65.312   1.2225   42.622   1.5954   41.080   2.1991   44.335   2.3181   64.067   1.7162   66.556   1.7415 -2.489471 2.445030 
1 1 1   15   18    5 o  127.904   1.0325  163.724   2.6392  162.839   3.8004  164.549   3.6679  127.568   1.4896  128.239   1.4301 -0.6713257 2.064956 
1 1 1   15   18    6 o  182.192   1.1793  332.255   4.2945  333.537   5.9736  330.883   6.1782  182.559   1.6361  181.826   1.6989 0.7333221 2.358628 
1 1 1   15   18    7 o   42.140   1.5781   17.778   1.3298   18.119   1.9005   17.451   1.8613   42.535   2.2341   41.744   2.2295 0.7913704 3.156198 
1 1 1   15   18    8 o  172.796   1.0705  298.794   3.6995  297.147   5.2352  300.437   5.2287  172.320   1.5190  173.272   1.5088 -0.9519348 2.141013 
1 1 1   15   18    9 o  119.107   1.0432  141.633   2.4521  139.990   3.2081  143.941   3.8029  118.284   1.3561  119.929   1.5855 -1.645325 2.086323 
1 1 1   15   18   10 o  117.914   0.9458  139.132   2.2302  137.309   3.1633  140.934   3.1449  117.145   1.3501  118.683   1.3249 -1.537895 1.891621 
1 1 1   15   18   11 o  101.690   0.9375  103.482   1.9064  101.378   2.6990  105.576   2.6932  100.658   1.3407  102.722   1.3109 -2.064095 1.875086 
1 1 1   15   18   12 o   84.237   0.9725   71.000   1.6379   68.831   2.3062   73.209   2.3267   82.937   1.3903   85.536   1.3601 -2.598312 1.944960 
1 1 1   15   18   13 o   61.085   1.1181   37.331   1.3647   37.694   1.9775   37.001   1.8858   61.368   1.6112   60.803   1.5508 0.5650940 2.236262 
1 1 1   15   18   14 o   99.289   0.9510   98.708   1.8872   96.546   2.7003  100.771   2.6385   98.224   1.3746  100.353   1.3146 -2.128876 1.902009 
1 1 1   15   18   15 o   98.398   1.0506   96.880   2.0665   97.606   2.9752   96.204   2.8723   98.752   1.5064   98.043   1.4648 0.7094650 2.101191 
1 1 1   15   18   16 o  133.327   1.0171  178.327   2.6974  173.622   4.0006  182.249   3.6526  131.704   1.5188  134.949   1.3533 -3.245392 2.034260 
1 1 1   15   18   17 o   89.367   1.0448   79.694   1.8424   81.408   2.8619   78.482   2.4077   90.178   1.5868   88.555   1.3595 1.622955 2.089501 
1 1 1   15   18   18 o   50.382   1.2031   25.411   1.2122   25.992   1.7261   24.845   1.7026   50.950   1.6939   49.813   1.7090 1.137192 2.406244 
1 1 1   15   18   19 o  129.419   0.9318  167.627   2.4118  167.398   3.4176  167.854   3.4040  129.331   1.3213  129.508   1.3142 -0.1766052 1.863583 
1 1 1   15   18   20 o   87.929   0.9339   77.298   1.6353   76.523   2.2080   78.240   2.4339   87.444   1.2625   88.413   1.3764 -0.9688110 1.867762 
1 1 1   15   18   21 o   68.421   0.9495   46.856   1.2992   47.637   1.8426   46.084   1.8322   68.988   1.3354   67.854   1.3501 1.134537 1.898973 
1 1 1   15   18   22 o   38.702   1.2394   15.008   0.9589   15.180   1.3403   14.829   1.3725   38.929   1.7214   38.475   1.7836 0.4547997 2.478821 
1 1 1   15   18   23 o   69.512   0.8772   48.399   1.2185   49.597   1.7035   47.145   1.7436   70.395   1.2100   68.630   1.2703 1.765259 1.754331 
1 1 1   15   18   24 o   57.183   0.9654   32.749   1.1035   33.829   1.5584   31.662   1.5629   58.131   1.3404   56.235   1.3896 1.895611 1.930719 
1 1 1   15   18   25 o   58.166   0.9350   33.911   1.0864   35.097   1.5184   32.667   1.5551   59.211   1.2822   57.121   1.3613 2.090096 1.870089 
1 1 1   15   18   26 o   43.427   1.1370   18.928   0.9854   19.567   1.3643   18.231   1.4248   44.198   1.5434   42.656   1.6701 1.541874 2.274019 
1 1 1   15   18   27 o   53.523   0.9743   28.708   1.0422   29.338   1.4566   28.046   1.4918   54.127   1.3455   52.919   1.4095 1.208744 1.948666 
1 1 1   15   18   28 o   76.153   0.9221   58.139   1.3950   58.650   1.8724   57.502   2.0915   76.536   1.2232   75.770   1.3802 0.7655869 1.844205 
1 1 1   15   18   29 o   78.972   0.8382   62.407   1.3220   61.755   1.8180   63.139   1.9258   78.537   1.1574   79.407   1.2126 -0.8705215 1.676334 
1 1 1   15   18   30 o   17.025   2.2894   3.0302   0.7539   3.3523   1.0138   2.6318   1.1275   18.239   2.7792   15.810   3.6388 2.428818 4.578713 
1 1 1   15   18   31 o   68.044   0.8053   46.080   1.0883   44.113   1.4431   48.674   1.6571   66.375   1.0871   69.713   1.1885 -3.338249 1.610676 
1 1 1   15   18   32 o   69.551   0.7040   48.468   0.9778   49.168   1.3511   47.698   1.4168   70.082   0.9640   69.021   1.0264 1.060585 1.408049 
1 1 1   15   18   33 o  107.347   0.7299  115.391   1.5666  115.406   2.1881  115.374   2.2439  107.357   1.0191  107.338   1.0452 0.1892090E-01 1.459806 
1 1 1   15   18   34 o   52.583   0.7502   27.691   0.7887   27.553   1.1028   27.836   1.1285   52.449   1.0513   52.716   1.0704 -0.2669258 1.500324 
1 1 1   15   18   35 o   36.293   0.9163   13.216   0.6646   13.802   0.9388   12.626   0.9409   37.103   1.2651   35.482   1.3259 1.621025 1.832655 
1 1 1   15   18   36 o   24.676   1.1294   6.1262   0.5506   6.1817   0.7262   6.0510   0.8444   24.816   1.4631   24.535   1.7209 0.2814121 2.258782 
1 1 1   15   18   37 o   13.952   1.8725   2.0226   0.5036   2.0826   0.6601   1.9390   0.7789   14.356   2.2991   13.549   2.9561 0.8068857 3.744913 
1 1 1   15   18   38 o   19.962   1.2492   3.9951   0.4878   3.9250   0.6250   4.1043   0.7801   19.753   1.5821   20.170   1.9337 -0.4171600 2.498491 
1 1 1   15   18   39 o   18.507   1.2256   3.4447   0.4516   3.3661   0.6075   3.5418   0.6752   18.278   1.6618   18.736   1.8018 -0.4585266 2.451179 
1 1 1   15   18   40 o   59.625   0.5414   35.597   0.6445   35.347   0.8835   35.882   0.9421   59.404   0.7437   59.846   0.7871 -0.4420815 1.082843 
1 1 1   15   18   41 o   25.707   0.7781   6.6912   0.3936   6.9812   0.5190   6.2987   0.6038   26.379   0.9838   25.036   1.2059 1.343039 1.556270 
1 1 1   15   18   42 o   41.997   0.6578   17.731   0.5506   17.328   0.8080   18.080   0.7524   41.545   0.9724   42.450   0.8863 -0.9052963 1.315696 
1 1 1   15   18   43 o   30.399   0.6058   9.2550   0.3620   9.1693   0.4696   9.3807   0.5685   30.236   0.7765   30.563   0.9300 -0.3269291 1.211569 
1 1 1   15   18   44 o   12.419   1.2123   1.5600   0.2935   1.5325   0.3739   1.6041   0.4737   12.299   1.5201   12.539   1.8889 -0.2399244 2.424645 
1 1 1   15   18   45 o   18.181   0.8994   3.4616   0.2943   3.6362   0.3524   3.0592   0.5349   19.013   0.9267   17.350   1.5416 1.663050 1.798742 
1 1 1   15   18   46 o   13.927   0.9266   1.9584   0.2512   1.9326   0.3196   2.0001   0.4064   13.828   1.1555   14.026   1.4489 -0.1974306 1.853215 
1 1 1   15   18   47 o   17.645   0.6449   3.1363   0.2187   3.1342   0.2737   3.1402   0.3637   17.655   0.7750   17.635   1.0311 0.2017593E-01 1.289855 
1 1 1   15   18   48 o   20.891   0.4979   4.3613   0.1954   4.3105   0.2378   4.4667   0.3428   20.724   0.5736   21.058   0.8139 -0.3334885 0.9957155 
1 1 1   15   18   49 o   7.9505   1.2726   0.6650   0.1949   0.5802   0.2503   0.7957   0.3107   7.3318   1.7321   8.5693   1.8649 -1.237567 2.545206 
1 1 1   15   18   50 o   10.005   1.0519   1.1404   0.1806   1.2922   0.2202   0.8286   0.3157   11.286   0.9757   8.7233   1.8638 2.563082 2.103749 
1 1 1   15   18   51 o   22.743   0.4623   5.2089   0.2101   5.1410   0.2895   5.2844   0.3053   22.590   0.6408   22.896   0.6666 -0.3061028 0.9246397 
1 1 1   15   18   52 f   3.4654   1.0781  -0.0492   0.1478   0.0292   0.1961  -0.1522   0.2249   3.6832   1.5538   3.2477   1.4949 0.4354303 2.156154 
1 1 1   15   18   53 o   11.101   0.6011   1.2472   0.1311   1.2094   0.1691   1.3042   0.2076   10.910   0.7749   11.293   0.9192 -0.3832664 1.202227 
1 1 1   15   18   54 o   11.260   0.5012   1.2489   0.1081   1.1581   0.1329   1.4269   0.1861   10.694   0.6213   11.826   0.7867 -1.132165 1.002431 
1 1 1   15   18   55 o   7.4697   0.7420   0.5859   0.1090   0.6061   0.1434   0.5583   0.1677   7.6545   0.9367   7.2849   1.1511 0.3696079 1.484087 
1 1 1   15   18   56 o   8.7377   0.6088   0.8005   0.0976   0.8175   0.1176   0.7630   0.1748   8.9504   0.6572   8.5249   1.0250 0.4254942 1.217577 
1 1 1   15   18   57 o   3.1031   0.9540   0.0097   0.1065   0.0229   0.1313  -0.0155   0.1822   2.9718   1.2633   3.2343   1.4298 -0.2625275 1.908002 
1 1 1   15   18   58 o   6.3242   0.9938   0.4603   0.1220   0.4201   0.1633   0.5110   0.1836   6.0209   1.3844   6.6275   1.4262 -0.6065507 1.987608 
1 1 1   15   18   59 o   6.0852   0.9290   0.4362   0.1095   0.4761   0.1482   0.3883   0.1625   6.4788   1.1883   5.6916   1.4284 0.7871900 1.858067 
1 1 1   15   18   60 o   3.6751   0.9760   0.1441   0.0987   0.1786   0.1356   0.1052   0.1439   3.9189   1.3837   3.4313   1.3769 0.4875720 1.952004 
1 1 1   15   18   61 o   2.6435   0.8432  -0.0259   0.0965  -0.0873   0.1401   0.0296   0.1330   2.4257   1.1376   2.8612   1.2449 -0.4355659 1.686411 
1 1 1   15   18   62 o   5.1019   0.8335   0.3193   0.0838   0.2611   0.1234   0.3692   0.1143   4.5646   1.2926   5.6392   1.0525 -1.074613 1.666913 
1 1 1   15   18   63 o   2.1795   0.7231  -0.0818   0.0801  -0.0683   0.1152  -0.0945   0.1116   2.2489   1.0483   2.1102   0.9962 0.1387153 1.446194 
1 1 1   15   18   64 o   7.9820   0.4135   0.6654   0.0656   0.5790   0.0919   0.7550   0.0937   7.4341   0.6184   8.5300   0.5490 -1.095890 0.8269590 
1 1 1   15   18   65 o   2.5721   0.7612   0.0365   0.0657   0.0308   0.0949   0.0417   0.0910   2.5512   1.0789   2.5930   1.0740 -0.4175997E-01 1.522345 
1 1 1   15   18   66 o   2.3408   0.7045   0.0145   0.0582   0.0445   0.0866  -0.0102   0.0787   2.5737   1.0543   2.1079   0.9348 0.4658372 1.409026 
1 1 1   15   18   67 o   2.4797   0.7128   0.0416   0.0553   0.0323   0.0765   0.0519   0.0801   2.3827   0.9856   2.5767   1.0299 -0.1940169 1.425552 
1 1 1   15   18   68 o   3.5063   0.6647   0.1419   0.0471   0.1466   0.0608   0.1348   0.0746   3.6029   0.8554   3.4096   1.0175 0.1932297 1.329318 
1 1 1   15   18   69 o   4.7388   0.4609   0.2372   0.0435   0.2490   0.0600   0.2242   0.0632   4.8765   0.6150   4.6012   0.6867 0.2752724 0.9217970 
1 1 1   15   19    0 o   41.154   1.6554   17.115   1.9139   17.115   1.9139   17.115   1.9139   41.154   2.3411   41.154   2.3411 0.000000 0.000000 
1 1 1   15   19    1 o   25.939   2.3545   6.7578   1.2204   7.0739   1.7231   6.4397   1.7286   26.551   3.2450   25.328   3.4124 1.222902 4.708957 
1 1 1   15   19    2 o   59.832   1.1746   35.835   1.4054   36.437   1.9870   35.232   1.9880   60.336   1.6467   59.329   1.6754 1.007015 2.349167 
1 1 1   15   19    3 o   76.581   1.0262   58.671   1.5713   60.825   2.2414   56.590   2.2033   77.963   1.4375   75.200   1.4650 2.763786 2.052459 
1 1 1   15   19    4 o   69.945   1.1146   48.721   1.5510   46.751   2.0727   51.228   2.3381   68.348   1.5163   71.541   1.6341 -3.192863 2.229189 
1 1 1   15   19    5 o   88.667   0.9925   78.673   1.7600   78.469   2.5010   78.873   2.4771   88.552   1.4122   88.781   1.3951 -0.2283859 1.985054 
1 1 1   15   19    6 o  177.891   1.0739  316.706   3.8208  316.937   5.4028  316.475   5.4040  177.956   1.5180  177.826   1.5195 0.1298676 2.147813 
1 1 1   15   19    7 o   73.267   1.1826   53.734   1.7325   53.714   2.4239   53.756   2.4771   73.254   1.6545   73.281   1.6901 -0.2731323E-01 2.365133 
1 1 1   15   19    8 o   82.759   1.0889   68.243   1.7628   67.110   2.2589   70.007   2.8190   81.892   1.3792   83.626   1.6855 -1.734344 2.177832 
1 1 1   15   19    9 o   75.478   1.0137   57.059   1.5280   57.980   2.1155   56.055   2.2094   76.117   1.3897   74.839   1.4761 1.278221 2.027339 
1 1 1   15   19   10 o   99.851   0.9084   99.778   1.8138   99.101   2.5846  100.435   2.5459   99.517   1.2986  100.185   1.2706 -0.6685638 1.816787 
1 1 1   15   19   11 o   29.775   1.8803   8.9013   1.1181   8.6487   1.6113   9.1359   1.5527   29.364   2.7436   30.185   2.5720 -0.8213577 3.760682 
1 1 1   15   19   12 o   64.665   1.0146   41.857   1.3120   41.433   1.8646   42.272   1.8463   64.341   1.4490   64.990   1.4204 -0.6493301 2.029119 
1 1 1   15   19   13 o  126.615   1.1402  160.514   2.8869  162.569   4.0692  158.430   4.0964  127.433   1.5966  125.797   1.6282 1.635414 2.280377 
1 1 1   15   19   14 o  105.804   0.8746  111.993   1.8502  113.255   2.6512  110.794   2.5834  106.385   1.2460  105.224   1.2276 1.160957 1.749164 
1 1 1   15   19   15 o   80.429   0.9009   64.729   1.4491   63.450   2.0383   66.037   2.0605   79.626   1.2799   81.233   1.2683 -1.607758 1.801856 
1 1 1   15   19   16 o   10.937   3.0577   0.6129   1.0090   0.0818   1.4890   1.0638   1.3720   10.126   4.2769   11.748   4.3712 -1.622020 6.115499 
1 1 1   15   19   17 o   79.050   0.9266   62.528   1.4602   62.374   1.9849   62.710   2.1556   78.946   1.2571   79.153   1.3616 -0.2069244 1.853232 
1 1 1   15   19   18 o  107.307   0.8763  115.265   1.8802  112.829   2.6654  117.678   2.6528  106.177   1.2552  108.437   1.2232 -2.259979 1.752597 
1 1 1   15   19   19 o   14.694   3.0801   2.1171   1.0058   3.0733   1.4768   1.2900   1.3736   17.110   4.3139   12.278   4.3974 4.831902 6.160136 
1 1 1   15   19   20 o  111.965   0.9837  125.350   2.2007  122.143   3.0334  128.913   3.1978  110.457   1.3731  113.474   1.4090 -3.016510 1.967423 
1 1 1   15   19   21 o  100.979   0.9244  102.019   1.8646  103.144   2.7128  101.011   2.5671  101.504   1.3363  100.454   1.2777 1.050247 1.848868 
1 1 1   15   19   22 o   47.018   1.1796   22.147   1.1092   22.225   1.5713   22.070   1.5661   47.101   1.6680   46.936   1.6684 0.1648979 2.359162 
1 1 1   15   19   23 o  119.337   1.0050  142.689   2.3931  143.758   3.2807  141.473   3.4986  119.821   1.3690  118.854   1.4718 0.9677658 2.010074 
1 1 1   15   19   24 o  102.419   0.9690  105.006   1.9693  105.337   2.9796  104.749   2.6241  102.553   1.4527  102.285   1.2828 0.2687531 1.938007 
1 1 1   15   19   25 o   56.740   0.9808   32.244   1.1113   32.258   1.6171   32.231   1.5297   56.750   1.4248   56.731   1.3482 0.1901627E-01 1.961537 
1 1 1   15   19   26 o   28.029   1.4499   7.8555   0.8096   6.9335   1.1118   8.8967   1.1814   26.281   2.1152   29.777   1.9838 -3.495827 2.899890 
1 1 1   15   19   27 o   43.322   0.9677   18.789   0.8368   18.622   1.1450   18.981   1.2259   43.117   1.3277   43.526   1.4082 -0.4091225 1.935470 
1 1 1   15   19   28 o   51.159   0.8567   26.302   0.8654   26.807   1.1426   25.624   1.3252   51.743   1.1041   50.575   1.3101 1.167835 1.713330 
1 1 1   15   19   29 o   54.418   0.7776   29.640   0.8458   29.269   1.1738   30.041   1.2199   54.065   1.0855   54.772   1.1136 -0.7063599 1.555175 
1 1 1   15   19   30 o   42.947   0.8682   18.423   0.7436   17.805   1.0077   19.162   1.1020   42.160   1.1950   43.734   1.2599 -1.573406 1.736498 
1 1 1   15   19   31 o   79.549   0.7240   63.368   1.1517   64.049   1.6284   62.686   1.6292   79.977   1.0181   79.121   1.0295 0.8567657 1.447904 
1 1 1   15   19   32 o   38.237   0.9294   14.698   0.7081   15.244   0.9722   14.082   1.0335   38.999   1.2464   37.475   1.3789 1.524162 1.858744 
1 1 1   15   19   33 o   36.839   0.9124   13.562   0.6704   13.026   0.9088   14.203   0.9930   36.045   1.2606   37.634   1.3193 -1.589077 1.824746 
1 1 1   15   19   34 o   73.786   0.6737   54.533   0.9942   54.774   1.3996   54.287   1.4124   73.952   0.9463   73.621   0.9593 0.3308792 1.347489 
1 1 1   15   19   35 o   19.563   1.5133   3.9094   0.5821   4.6810   0.8183   3.1189   0.8283   21.560   1.8978   17.565   2.3577 3.994608 3.026595 
1 1 1   15   19   36 o   32.281   0.9229   10.411   0.5869   10.177   0.7628   10.750   0.9190   31.849   1.1975   32.713   1.4046 -0.8642998 1.845759 
1 1 1   15   19   37 o   36.723   0.7346   13.434   0.5337   12.942   0.6992   14.119   0.8259   35.930   0.9731   37.515   1.1007 -1.584976 1.469146 
1 1 1   15   19   38 o   28.431   0.8315   8.0937   0.4647   7.9971   0.6023   8.2358   0.7305   28.232   1.0668   28.629   1.2757 -0.3976707 1.662968 
1 1 1   15   19   39 o   45.253   0.6114   20.450   0.5476   20.008   0.7204   21.055   0.8427   44.684   0.8061   45.823   0.9195 -1.139061 1.222822 
1 1 1   15   19   40 o   27.692   0.7443   7.6724   0.4059   7.5384   0.5274   7.8671   0.6356   27.407   0.9622   27.978   1.1359 -0.5714874 1.488646 
1 1 1   15   19   41 o   11.544   1.8531   1.4796   0.4211   1.0489   0.6791   1.7488   0.5368   9.9933   3.0879   13.095   2.0497 -3.102016 3.706282 
1 1 1   15   19   42 o   9.1579   1.6517   0.9230   0.3052   1.0794   0.3946   0.6900   0.4816   10.111   2.0227   8.2051   2.6116 1.905633 3.303331 
1 1 1   15   19   43 o   8.1801   1.6078   0.6308   0.2811   0.3454   0.3569   1.0973   0.4563   6.2446   2.2411   10.116   2.3059 -3.871058 3.215529 
1 1 1   15   19   44 o   18.583   0.8118   3.3935   0.2795   3.2472   0.3338   3.7366   0.5113   17.962   0.9293   19.204   1.3313 -1.241739 1.623568 
1 1 1   15   19   45 o   13.807   0.9094   1.9644   0.2434   2.0773   0.3138   1.7937   0.3858   14.340   1.0940   13.275   1.4530 1.065592 1.818817 
1 1 1   15   19   46 o   20.118   0.5728   4.0454   0.2249   3.9483   0.2867   4.2010   0.3628   19.819   0.7232   20.417   0.8885 -0.5976543 1.145620 
1 1 1   15   19   47 o   53.986   0.3810   29.249   0.4112   29.329   0.5738   29.165   0.5897   54.064   0.5307   53.907   0.5469 0.1571503 0.7620467 
1 1 1   15   19   48 o   16.263   0.5877   2.6354   0.1861   2.5248   0.2353   2.8201   0.3041   15.829   0.7432   16.696   0.9106 -0.8679495 1.175418 
1 1 1   15   19   49 o   7.8106   1.1534   0.6892   0.1734   0.8366   0.2243   0.4698   0.2736   9.0350   1.2410   6.5862   1.9446 2.448840 2.306831 
1 1 1   15   19   50 o   13.177   0.6164   1.8096   0.1558   1.9646   0.1997   1.5686   0.2490   13.949   0.7158   12.406   1.0036 1.542417 1.232721 
1 1 1   15   19   51 o   14.969   0.5294   2.3507   0.1502   2.5780   0.1906   1.9781   0.2441   15.993   0.5959   13.945   0.8751 2.047161 1.058745 
1 1 1   15   19   52 o   5.1453   1.3175   0.2452   0.1759   0.3576   0.2663   0.1582   0.2343   5.7563   1.9454   4.5343   1.7772 1.221990 2.634959 
1 1 1   15   19   53 o   7.2104   1.1476   0.5862   0.1616   0.5663   0.2341   0.6043   0.2233   7.0670   1.6790   7.3538   1.5647 -0.2867723 2.295102 
1 1 1   15   19   54 o   11.567   0.4767   1.3550   0.1049   1.3374   0.1293   1.3888   0.1792   11.490   0.5627   11.643   0.7696 -0.1536732 0.9533658 
1 1 1   15   19   55 o   5.0189   1.0220   0.2791   0.1072   0.2380   0.1399   0.3376   0.1669   4.6140   1.3964   5.4238   1.4927 -0.8098445 2.044041 
1 1 1   15   19   56 o   7.3027   0.6543   0.5483   0.0946   0.4635   0.1243   0.6648   0.1457   6.6420   0.9359   7.9634   0.9146 -1.321428 1.308578 
1 1 1   15   19   57 o   5.2493   0.9383   0.3163   0.0921   0.3168   0.1088   0.3152   0.1732   5.3592   1.0524   5.1394   1.5537 0.2197657 1.876578 
1 1 1   15   19   58 o   3.1424   0.8748   0.0790   0.0826   0.1147   0.1062   0.0245   0.1313   3.3641   1.2211   2.9206   1.2529 0.4435191 1.749533 
1 1 1   15   19   59 o   5.9405   0.8750   0.4170   0.1005   0.3857   0.1383   0.4520   0.1463   5.6884   1.2497   6.1926   1.2249 -0.5042353 1.749921 
1 1 1   15   19   60 o   4.1458   0.9470   0.2140   0.0908   0.1686   0.1261   0.2628   0.1308   3.7438   1.3334   4.5477   1.3452 -0.8039417 1.894031 
1 1 1   15   19   61 o   2.9521   0.8970   0.0413   0.0952   0.0727   0.1410   0.0150   0.1291   3.1467   1.3220   2.7574   1.2128 0.3893464 1.794033 
1 1 1   15   19   62 o   3.4082   0.8550   0.1211   0.0773   0.2017   0.1129   0.0502   0.1059   4.0417   1.2614   2.7746   1.1545 1.267057 1.709933 
1 1 1   15   19   63 o   3.5336   0.8207   0.1471   0.0670   0.1424   0.0933   0.1521   0.0962   3.4846   1.1518   3.5825   1.1694 -0.9792185E-01 1.641384 
1 1 1   15   19   64 o   7.3903   0.3663   0.5645   0.0539   0.5639   0.0801   0.5650   0.0728   7.3748   0.5432   7.4057   0.4916 -0.3091574E-01 0.7326685 
1 1 1   15   19   65 o   3.3096   0.7353   0.1264   0.0541   0.1240   0.0799   0.1284   0.0736   3.2847   1.0654   3.3346   1.0137 -0.4990339E-01 1.470657 
1 1 1   15   19   66 o   3.7084   0.7096   0.1590   0.0533   0.1535   0.0693   0.1671   0.0833   3.6524   0.9429   3.7643   1.0606 -0.1118915 1.419113 
1 1 1   15   19   67 o   2.4213   0.6568   0.0226   0.0495  -0.0400   0.0652   0.1080   0.0761   1.7399   0.8024   3.1026   1.0402 -1.362743 1.313664 
1 1 1   15   19   68 o   3.0327   0.6504   0.0987   0.0458   0.0499   0.0632   0.1528   0.0666   2.4089   0.9274   3.6564   0.9123 -1.247521 1.300877 
1 1 1   15   20    0 o   79.989   1.0330   64.075   2.3353   64.075   2.3353   64.075   2.3353   79.989   1.4609   79.989   1.4609 0.000000 0.000000 
1 1 1   15   20    1 o   20.201   2.7968   4.2504   1.0889   4.3922   1.5319   4.1057   1.5480   20.562   3.8672   19.839   4.0415 0.7233162 5.593650 
1 1 1   15   20    2 f  161.210   1.1200  260.190   3.6102  258.499   5.1511  261.824   5.0614  160.692   1.6028  161.727   1.5648 -1.034225 2.239982 
1 1 1   15   20    3 o   40.118   1.4681   16.088   1.1762   14.907   1.6247   17.388   1.7048   38.574   2.1060   41.663   2.0460 -3.088905 2.936197 
1 1 1   15   20    4 o   43.435   1.4389   18.763   1.2454   20.663   1.8582   17.214   1.6779   45.416   2.0458   41.454   2.0239 3.962498 2.877710 
1 1 1   15   20    5 o   62.871   1.0635   39.567   1.3372   39.447   1.8911   39.686   1.8912   62.776   1.5062   62.966   1.5017 -0.1902237 2.126929 
1 1 1   15   20    6 o  102.567   0.9081  105.231   1.8624  108.133   2.6633  102.454   2.6053  103.950   1.2811  101.183   1.2874 2.766640 1.816189 
1 1 1   15   20    7 o  145.700   1.0494  212.477   3.0577  209.448   4.3076  215.553   4.3410  144.653   1.4890  146.747   1.4791 -2.093979 2.098730 
1 1 1   15   20    8 o   77.289   0.9478   59.749   1.4647   57.908   2.0448   61.688   2.0990   76.067   1.3441   78.510   1.3368 -2.443756 1.895636 
1 1 1   15   20    9 o   46.204   1.2545   21.382   1.1588   21.541   1.6205   21.217   1.6577   46.380   1.7470   46.028   1.8007 0.3521805 2.508908 
1 1 1   15   20   10 o   60.527   1.0388   36.663   1.2574   35.996   1.7633   37.354   1.7936   59.967   1.4702   61.087   1.4680 -1.120564 2.077652 
1 1 1   15   20   11 o   35.560   1.5305   12.664   1.0880   12.162   1.5185   13.194   1.5598   34.835   2.1796   36.284   2.1493 -1.449448 3.061079 
1 1 1   15   20   12 o   59.976   1.0059   36.017   1.2059   35.650   1.7280   36.367   1.6838   59.677   1.4478   60.276   1.3967 -0.5991402 2.011726 
1 1 1   15   20   13 o  191.847   1.0797  368.491   4.1424  368.741   5.8904  368.246   5.8266  191.911   1.5347  191.784   1.5190 0.1264191 2.159329 
1 1 1   15   20   14 o  128.740   0.9845  166.100   2.5299  162.625   3.6738  169.234   3.4891  127.453   1.4412  130.027   1.3417 -2.573929 1.969067 
1 1 1   15   20   15 o   47.920   1.1414   22.996   1.0937   23.547   1.5536   22.454   1.5401   48.490   1.6019   47.350   1.6263 1.140064 2.282763 
1 1 1   15   20   16 o  158.191   1.0939  250.622   3.4316  250.392   5.2017  250.799   4.5662  158.113   1.6449  158.270   1.4425 -0.1571960 2.187852 
1 1 1   15   20   17 o   73.219   0.9229   53.664   1.3509   51.476   1.9001   55.900   1.9210   71.708   1.3249   74.729   1.2853 -3.020302 1.845887 
1 1 1   15   20   18 o   88.964   0.8949   79.210   1.5920   81.052   2.2681   77.421   2.2352   89.984   1.2603   87.944   1.2708 2.039734 1.789755 
1 1 1   15   20   19 o   47.819   1.1378   22.900   1.0877   23.116   1.5618   22.697   1.5159   48.037   1.6256   47.601   1.5923 0.4357796 2.275504 
1 1 1   15   20   20 o   49.453   1.1236   24.490   1.1090   24.354   1.5188   24.647   1.6232   49.308   1.5401   49.599   1.6363 -0.2904243 2.247116 
1 1 1   15   20   21 o   43.278   1.3478   18.670   1.1439   19.335   1.8190   18.235   1.4713   43.901   2.0717   42.655   1.7247 1.246445 2.695626 
1 1 1   15   20   22 o   86.772   0.9475   75.428   1.6407   74.982   2.3970   75.822   2.2506   86.526   1.3851   87.018   1.2932 -0.4919205 1.894958 
1 1 1   15   20   23 o   69.227   0.9403   48.057   1.2979   47.181   1.9022   48.820   1.7755   68.632   1.3858   69.823   1.2714 -1.190483 1.880668 
1 1 1   15   20   24 o   86.492   0.8328   74.870   1.4303   75.185   2.1571   74.623   1.9107   86.647   1.2448   86.336   1.1066 0.3111572 1.665505 
1 1 1   15   20   25 o  104.482   0.8206  109.273   1.7140  110.534   2.4661  108.095   2.3839  105.063   1.1736  103.900   1.1472 1.162552 1.641167 
1 1 1   15   20   26 o   50.063   0.9369   25.092   0.9376   26.269   1.3442   23.978   1.3084   51.206   1.3125   48.920   1.3373 2.286087 1.873777 
1 1 1   15   20   27 o   17.208   2.2883   3.0907   0.7586   3.1990   1.0824   2.9862   1.0634   17.513   3.2099   16.903   3.2622 0.6106014 4.576594 
1 1 1   15   20   28 o   47.958   0.9045   23.025   0.8671   21.994   1.2077   24.122   1.2456   46.851   1.2889   49.066   1.2693 -2.214985 1.808975 
1 1 1   15   20   29 o   26.146   1.3523   6.8710   0.7063   6.8461   1.0234   6.8936   0.9760   26.098   1.9607   26.195   1.8629 -0.9674835E-01 2.704605 
1 1 1   15   20   30 o   87.686   0.6804   76.926   1.1921   75.493   1.6448   78.512   1.7302   86.828   0.9471   88.543   0.9771 -1.715294 1.360777 
1 1 1   15   20   31 o   97.790   0.6891   95.756   1.3474   94.781   1.8811   96.784   1.9310   97.281   0.9668   98.300   0.9822 -1.019722 1.378214 
1 1 1   15   20   32 o   30.139   0.9803   9.1458   0.5857   9.3680   0.7836   8.8647   0.8816   30.563   1.2820   29.716   1.4833 0.8468704 1.960589 
1 1 1   15   20   33 o   48.794   0.6824   23.864   0.6643   24.029   0.9096   23.676   0.9723   48.978   0.9286   48.611   1.0001 0.3670349 1.364750 
1 1 1   15   20   34 f   47.693   0.6663   22.815   0.6337   23.095   0.8667   22.492   0.9288   48.013   0.9026   47.374   0.9803 0.6390839 1.332526 
1 1 1   15   20   35 o   56.411   0.6433   31.909   0.7252   32.343   1.0086   31.444   1.0434   56.811   0.8877   56.011   0.9314 0.8004608 1.286661 
1 1 1   15   20   36 o   37.260   0.7709   13.931   0.5745   13.803   0.8102   14.061   0.8148   37.087   1.0923   37.433   1.0883 -0.3460503 1.541891 
1 1 1   15   20   37 o   33.888   0.7169   11.565   0.4818   11.884   0.6462   11.165   0.7230   34.425   0.9386   33.352   1.0839 1.073643 1.433802 
1 1 1   15   20   38 o   27.491   0.7987   7.6597   0.4324   8.0219   0.5721   7.1770   0.6604   28.269   1.0118   26.714   1.2361 1.555079 1.597412 
1 1 1   15   20   39 o   17.368   1.1589   3.0764   0.3887   3.1463   0.4931   2.9616   0.6319   17.660   1.3961   17.077   1.8501 0.5829830 2.317764 
1 1 1   15   20   40 o   21.083   0.9150   4.4546   0.3827   4.2708   0.5056   4.7012   0.5856   20.586   1.2280   21.581   1.3568 -0.9941730 1.829995 
1 1 1   15   20   41 o   11.072   1.4710   1.2689   0.3104   1.1232   0.4034   1.4803   0.4859   10.306   2.0294   11.838   2.1300 -1.532485 2.941989 
1 1 1   15   20   42 o   36.088   0.5046   13.132   0.3614   13.645   0.4877   12.508   0.5382   36.882   0.6612   35.294   0.7624 1.588238 1.009191 
1 1 1   15   20   43 o   4.4599   1.4340  -0.1982   0.2719  -0.1219   0.3365  -0.3420   0.4619   4.3033   1.9188   4.6165   2.1316 -0.3132401 2.868017 
1 1 1   15   20   44 o   7.4873   1.4330   0.6112   0.2484   0.9478   0.3286   0.1624   0.3794   9.4506   1.8033   5.5241   2.2276 3.926486 2.865993 
1 1 1   15   20   45 o   18.129   0.6440   3.3823   0.2284   3.7502   0.3044   2.9088   0.3454   19.299   0.7886   16.959   1.0183 2.340803 1.287965 
1 1 1   15   20   46 o   17.618   0.5928   3.1900   0.2029   3.4156   0.2635   2.8613   0.3180   18.419   0.7152   16.817   0.9455 1.602654 1.185536 
1 1 1   15   20   47 o   29.775   0.3894   8.9877   0.2200   9.1745   0.2727   8.6399   0.3721   30.244   0.4509   29.306   0.6349 0.9377594 0.7787080 
1 1 1   15   20   48 o   9.7252   0.9028   1.0033   0.1678   1.1036   0.2155   0.8488   0.2675   10.408   1.0354   9.0421   1.4793 1.366148 1.805658 
1 1 1   15   20   49 o   12.391   0.6189   1.5213   0.1496   1.3992   0.1887   1.7279   0.2455   11.753   0.8028   13.029   0.9422 -1.276389 1.237852 
1 1 1   15   20   50 o   3.3143   1.0570  -0.0836   0.1458  -0.0895   0.1897  -0.0750   0.2281   3.1171   1.4129   3.5116   1.5725 -0.3944972 2.114001 
1 1 1   15   20   51 o   4.7465   1.1190   0.2260   0.1361   0.3511   0.1799   0.0584   0.2082   5.6258   1.5499   3.8671   1.6145 1.758733 2.238029 
1 1 1   15   20   52 o   16.581   0.3582   2.8740   0.1051   3.0012   0.1244   2.5562   0.1967   17.284   0.3599   15.879   0.6193 1.405120 0.7163277 
1 1 1   15   20   53 o   7.4304   0.8550   0.6026   0.1196   0.6315   0.1536   0.5583   0.1906   7.7823   0.9870   7.0784   1.3963 0.7038336 1.709976 
1 1 1   15   20   54 o   25.806   0.3298   6.7222   0.1687   6.8232   0.2571   6.6458   0.2235   25.957   0.4952   25.654   0.4357 0.3033867 0.6595727 
1 1 1   15   20   55 o   15.063   0.5091   2.3542   0.1453   2.2906   0.2466   2.3880   0.1799   14.831   0.8313   15.296   0.5880 -0.4649296 1.018269 
1 1 1   15   20   56 o   17.055   0.2012   2.9041   0.0652   2.8596   0.0802   2.9910   0.1120   16.877   0.2376   17.232   0.3249 -0.3544292 0.4024985 
1 1 1   15   20   57 o   4.8055   0.8364   0.2558   0.0822   0.1598   0.1081   0.3878   0.1267   3.7636   1.2393   5.8475   1.1236 -2.083915 1.672814 
1 1 1   15   20   58 o   3.2832   0.9440   0.0816   0.1023  -0.0122   0.1577   0.1497   0.1343   2.8975   1.3022   3.6690   1.3671 -0.7715669 1.888062 
1 1 1   15   20   59 f   5.0575   0.8215   0.3102   0.0773   0.2849   0.1424   0.3209   0.0921   4.6890   1.4071   5.4261   0.8483 -0.7370462 1.643021 
1 1 1   15   20   60 o   5.7316   0.7631   0.3786   0.0852   0.3065   0.1166   0.4614   0.1248   5.0386   1.1769   6.4245   0.9716 -1.385960 1.526110 
1 1 1   15   20   61 o   3.2857   0.8662   0.1167   0.0768   0.0993   0.1096   0.1335   0.1077   3.1486   1.2191   3.4229   1.2309 -0.2742913 1.732375 
1 1 1   15   20   62 o   3.2540   0.8181   0.1181   0.0670   0.1133   0.0919   0.1235   0.0980   3.1984   1.1382   3.3095   1.1754 -0.1110756 1.636196 
1 1 1   15   20   63 o   2.7158   0.7831   0.0533   0.0675   0.0702   0.0939   0.0352   0.0969   2.8323   1.1206   2.5992   1.0942 0.2331741 1.566223 
1 1 1   15   20   64 o   3.1297   0.7645   0.1085   0.0584   0.1217   0.0843   0.0965   0.0808   3.2637   1.0949   2.9957   1.0672 0.2680454 1.528951 
1 1 1   15   20   65 o   2.0727   0.6469  -0.0245   0.0548   0.0345   0.0798  -0.0772   0.0753   2.4331   1.0064   1.7124   0.8130 0.7207432 1.293801 
1 1 1   15   20   66 o   2.7221   0.7441   0.0668   0.0580   0.0818   0.0799   0.0501   0.0843   2.8466   1.0556   2.5976   1.0491 0.2490356 1.488241 
1 1 1   15   20   67 o   1.9420   0.6232  -0.0282   0.0525  -0.0199   0.0695  -0.0390   0.0799   1.9233   0.8645   1.9606   0.8978 -0.3732884E-01 1.246309 
1 1 1   15   21    0 o   58.384   1.0466   34.171   1.7258   34.171   1.7258   34.171   1.7258   58.384   1.4801   58.384   1.4801 0.000000 0.000000 
1 1 1   15   21    1 o   15.253   2.9010   2.3651   1.0408   4.0166   1.4126   0.4036   1.5394   19.656   3.7284   10.850   4.4455 8.805622 5.802060 
1 1 1   15   21    2 o   67.580   0.9582   45.720   1.2949   44.895   1.8349   46.537   1.8277   66.973   1.3699   68.188   1.3402 -1.215141 1.916469 
1 1 1   15   21    3 o   11.597   3.0389   0.4592   1.0832  -1.1868   1.5162   2.1750   1.5480   8.4195   3.8779   14.776   4.6800 -6.356077 6.077859 
1 1 1   15   21    4 o   69.157   0.9475   47.871   1.3104   47.926   1.8441   47.814   1.8624   69.198   1.3325   69.116   1.3473 0.8183289E-01 1.894937 
1 1 1   15   21    5 o  100.567   0.8675  101.177   1.7444   99.553   2.4342  102.891   2.5010   99.738   1.2203  101.396   1.2333 -1.657364 1.734980 
1 1 1   15   21    6 f   56.954   1.0393   32.470   1.1838   32.217   1.6618   32.732   1.6867   56.728   1.4647   57.179   1.4750 -0.4511757 2.078663 
1 1 1   15   21    7 o  133.411   0.9214  178.260   2.4562  181.171   3.4163  175.146   3.5339  134.542   1.2696  132.280   1.3358 2.262222 1.842896 
1 1 1   15   21    8 f   74.375   0.9089   55.368   1.3518   55.590   1.9025   55.143   1.9212   74.525   1.2764   74.224   1.2942 0.3013153 1.817723 
1 1 1   15   21    9 o   54.800   1.0634   29.891   1.1618   27.067   1.5787   33.228   1.7161   51.992   1.5182   57.608   1.4895 -5.615673 2.126831 
1 1 1   15   21   10 o  149.005   0.9292  222.247   2.7690  222.291   3.9164  222.204   3.9156  149.020   1.3140  148.991   1.3141 0.2902222E-01 1.858341 
1 1 1   15   21   11 o   49.366   1.1668   24.474   1.1486   23.341   1.6653   25.502   1.5863   48.270   1.7250   50.462   1.5717 -2.191990 2.333670 
1 1 1   15   21   12 o   14.285   3.1651   2.0365   1.0175   1.6144   1.4576   2.4378   1.4212   13.227   4.5497   15.342   4.4012 -2.115068 6.330164 
1 1 1   15   21   13 o  105.750   0.9382  111.896   1.9806  112.903   2.8966  111.011   2.7143  106.194   1.3639  105.307   1.2887 0.8868942 1.876420 
1 1 1   15   21   14 o   52.203   1.1317   27.293   1.1789   27.370   1.7268   27.224   1.6135   52.270   1.6518   52.137   1.5474 0.1339340 2.263344 
1 1 1   15   21   15 o   24.836   2.3389   6.4207   1.0895   4.4858   1.5313   8.4043   1.5504   20.753   3.8335   28.920   2.6806 -8.167240 4.677707 
1 1 1   15   21   16 o   53.035   1.1448   28.103   1.2116   29.280   1.7865   27.100   1.6488   54.059   1.6523   52.011   1.5851 2.047626 2.289684 
1 1 1   15   21   17 o   91.921   0.9038   84.527   1.6601   86.253   2.4057   82.957   2.2939   92.815   1.2960   91.027   1.2600 1.787300 1.807520 
1 1 1   15   21   18 o  132.681   0.9734  176.301   2.5830  174.505   3.6453  178.112   3.6605  132.002   1.3808  133.360   1.3724 -1.358368 1.946817 
1 1 1   15   21   19 o  150.734   0.9770  227.477   2.9440  230.392   4.2373  224.756   4.0933  151.664   1.3969  149.803   1.3662 1.861221 1.953980 
1 1 1   15   21   20 o   39.152   1.2191   15.514   0.9455   17.283   1.3061   13.566   1.3705   41.528   1.5726   36.776   1.8633 4.752533 2.438233 
1 1 1   15   21   21 o   55.760   0.8838   31.200   0.9836   29.640   1.4117   32.672   1.3713   54.399   1.2975   57.121   1.2003 -2.721886 1.767577 
1 1 1   15   21   22 o   66.623   0.8057   44.414   1.0730   45.301   1.5494   43.596   1.4872   67.261   1.1518   65.985   1.1269 1.276260 1.611420 
1 1 1   15   21   23 o   32.065   1.2267   10.315   0.7862   10.313   1.1303   10.317   1.0944   32.061   1.7628   32.070   1.7062 -0.9170532E-02 2.453319 
1 1 1   15   21   24 o   78.749   0.7663   62.114   1.2046   61.805   1.7572   62.389   1.6545   78.560   1.1184   78.938   1.0480 -0.3774185 1.532646 
1 1 1   15   21   25 o   76.018   0.7856   57.919   1.1926   56.938   1.7264   58.814   1.6493   75.398   1.1449   76.638   1.0761 -1.239548 1.571188 
1 1 1   15   21   26 o   71.649   0.8176   51.439   1.1707   51.037   1.6859   51.813   1.6269   71.376   1.1810   71.922   1.1310 -0.5462189 1.635193 
1 1 1   15   21   27 o   96.948   0.8112   94.174   1.5697   94.064   2.2927   94.271   2.1537   96.890   1.1831   97.007   1.1101 -0.1178665 1.622355 
1 1 1   15   21   28 o   90.647   0.7272   82.303   1.3184   81.854   1.8543   82.762   1.8749   90.398   1.0256   90.897   1.0313 -0.4989395 1.454482 
1 1 1   15   21   29 o   28.866   1.1416   8.2705   0.6491   7.8351   0.8386   8.9213   1.0252   27.938   1.5008   29.794   1.7205 -1.855913 2.283105 
1 1 1   15   21   30 o   31.541   1.0267   9.9743   0.6473   9.5898   0.8974   10.391   0.9345   30.908   1.4518   32.174   1.4522 -1.265457 2.053452 
1 1 1   15   21   31 o   34.949   0.9274   12.273   0.6474   12.755   0.9055   11.769   0.9259   35.656   1.2698   34.243   1.3520 1.413303 1.854758 
1 1 1   15   21   32 o   27.450   1.0903   7.5642   0.5979   7.2991   0.8230   7.8606   0.8702   26.943   1.5274   27.957   1.5563 -1.014162 2.180562 
1 1 1   15   21   33 o   21.933   1.1104   4.8162   0.4853   4.5493   0.6531   5.1453   0.7252   21.262   1.5359   22.605   1.6041 -1.343344 2.220878 
1 1 1   15   21   34 o   28.810   0.8238   8.3410   0.4729   8.4243   0.6431   8.2430   0.6976   28.972   1.1099   28.648   1.2176 0.3241272 1.647592 
1 1 1   15   21   35 o   40.100   0.6237   16.132   0.4980   16.258   0.6752   15.982   0.7376   40.277   0.8382   39.923   0.9238 0.3537636 1.247355 
1 1 1   15   21   36 o   26.744   0.7730   7.2179   0.4103   7.5048   0.5543   6.8700   0.6104   27.343   1.0136   26.145   1.1673 1.198280 1.545929 
1 1 1   15   21   37 o   38.650   0.5805   15.030   0.4472   15.774   0.6181   14.213   0.6478   39.662   0.7791   37.637   0.8606 2.024899 1.160941 
1 1 1   15   21   38 o   25.544   0.7108   6.5273   0.3602   6.3282   0.4766   6.7923   0.5499   25.099   0.9495   25.989   1.0579 -0.8898735 1.421536 
1 1 1   15   21   39 o   35.680   0.5709   12.786   0.4068   12.928   0.5622   12.629   0.5894   35.892   0.7831   35.467   0.8309 0.4250450 1.141773 
1 1 1   15   21   40 o   7.1525   1.9566   0.3700   0.3984   0.4564   0.5765   0.2911   0.5512   7.4805   2.8229   6.8246   2.7101 0.6559210 3.913275 
1 1 1   15   21   41 o   18.839   0.8453   3.6108   0.3113   3.7000   0.4029   3.4787   0.4904   19.153   1.0518   18.525   1.3235 0.6278629 1.690522 
1 1 1   15   21   42 o   26.519   0.6061   7.1042   0.3128   7.1935   0.4001   6.9637   0.5016   26.755   0.7478   26.284   0.9541 0.4713383 1.212259 
1 1 1   15   21   43 o   9.4580   1.5451   1.0843   0.2853   1.3174   0.3424   0.5546   0.5160   11.346   1.5089   7.5700   2.6969 3.775953 3.090271 
1 1 1   15   21   44 o   15.204   0.7706   2.3435   0.2295   2.3349   0.2961   2.3565   0.3633   15.191   0.9747   15.217   1.1939 -0.2585888E-01 1.541185 
1 1 1   15   21   45 o   10.898   0.9662   1.1877   0.2066   1.0672   0.2632   1.3812   0.3336   10.212   1.2889   11.584   1.4399 -1.372523 1.932478 
1 1 1   15   21   46 o   21.872   0.5147   4.8569   0.2056   4.9046   0.2459   4.7459   0.3750   22.091   0.5566   21.654   0.8659 0.4369259 1.029376 
1 1 1   15   21   47 o   29.075   0.4181   8.4983   0.2425   8.6579   0.3576   8.3624   0.3300   29.322   0.6097   28.829   0.5724 0.4928913 0.8362802 
1 1 1   15   21   48 o   31.899   0.3119   10.226   0.1965   10.267   0.2586   10.171   0.3022   31.985   0.4043   31.813   0.4750 0.1723061 0.6237214 
1 1 1   15   21   49 o   16.004   0.5680   2.6024   0.1817   2.7258   0.2636   2.4909   0.2506   16.363   0.8055   15.644   0.8011 0.7191772 1.136066 
1 1 1   15   21   50 o   11.002   0.6465   1.2261   0.1358   1.1855   0.1676   1.3037   0.2319   10.782   0.7772   11.223   1.0334 -0.4410801 1.293051 
1 1 1   15   21   51 o   4.0668   1.1131   0.1370   0.1272   0.1536   0.1611   0.1096   0.2075   4.0652   1.5006   4.0684   1.6445 -0.3117561E-02 2.226250 
1 1 1   15   21   52 o   16.204   0.3504   2.6849   0.0947   2.7094   0.1078   2.6024   0.1980   16.419   0.3284   15.989   0.6192 0.4298296 0.7008398 
1 1 1   15   21   53 o   18.303   0.3429   3.3873   0.1247   3.4424   0.1883   3.3444   0.1663   18.423   0.5111   18.184   0.4574 0.2385578 0.6858570 
1 1 1   15   21   54 o   6.4373   0.8895   0.4624   0.1103   0.4648   0.1437   0.4591   0.1723   6.5765   1.0923   6.2982   1.4042 0.2783709 1.779001 
1 1 1   15   21   55 o   13.997   0.3115   2.1049   0.0691   2.1900   0.0779   1.7921   0.1494   14.761   0.2639   13.234   0.5643 1.527349 0.6229852 
1 1 1   15   21   56 o   5.4132   1.0397   0.3562   0.1144   0.4196   0.1781   0.3117   0.1492   5.7859   1.5197   5.0405   1.4194 0.7453785 2.079494 
1 1 1   15   21   57 o   5.2163   0.7149   0.3299   0.0697   0.3977   0.0896   0.2257   0.1111   6.1214   0.7317   4.3112   1.2283 1.810186 1.429738 
1 1 1   15   21   58 f   6.0165   0.7017   0.3980   0.0831   0.4565   0.1322   0.3597   0.1069   6.3403   1.0428   5.6928   0.9391 0.6474490 1.403343 
1 1 1   15   21   59 o   3.6722   0.8787   0.1581   0.0753   0.1813   0.1210   0.1434   0.0963   3.8484   1.3113   3.4960   1.1699 0.3524351 1.757363 
1 1 1   15   21   60 o   2.6478   0.7812   0.0425   0.0686  -0.0111   0.1213   0.0677   0.0831   2.5603   1.1466   2.7354   1.0612 -0.1750271 1.562306 
1 1 1   15   21   61 o   5.1307   0.6892   0.3017   0.0684   0.3833   0.0974   0.2221   0.0962   5.9475   0.8189   4.3139   1.1086 1.633593 1.378310 
1 1 1   15   21   62 o   2.7336   0.7748   0.0598   0.0645   0.0714   0.0926   0.0488   0.0899   2.8321   1.1150   2.6352   1.0761 0.1969223 1.549621 
1 1 1   15   21   63 o   2.3166   0.7121  -0.0042   0.0626   0.0464   0.0934  -0.0455   0.0844   2.6474   1.0916   1.9857   0.9146 0.6617151 1.424166 
1 1 1   15   21   64 o   2.9005   0.7005   0.0897   0.0526   0.0312   0.0818   0.1311   0.0688   2.4273   1.0126   3.3737   0.9684 -0.9464321 1.401084 
1 1 1   15   21   65 o   5.3308   0.4045   0.3030   0.0420   0.2457   0.0626   0.3498   0.0566   4.8323   0.6473   5.8293   0.4852 -0.9969120 0.8089940 
1 1 1   15   21   66 o   2.5085   0.6795   0.0537   0.0483   0.0339   0.0670   0.0752   0.0698   2.2944   0.9315   2.7227   0.9895 -0.4282792 1.358983 
1 1 1   15   22    0 o   53.868   1.1517   29.121   1.7513   29.121   1.7513   29.121   1.7513   53.868   1.6288   53.868   1.6288 0.000000 0.000000 
1 1 1   15   22    1 o   10.840   3.0941   0.5201   1.0346   0.4092   1.4314   0.6415   1.4972   10.517   4.2941   11.163   4.4559 -0.6460133 6.188211 
1 1 1   15   22    2 o  105.442   1.0233  111.312   2.1577  111.946   3.0832  110.705   3.0206  105.735   1.4580  105.149   1.4363 0.5855103 2.046650 
1 1 1   15   22    3 o   85.837   0.9300   73.766   1.5965   74.574   2.2514   72.949   2.2641   86.311   1.3043   85.363   1.3262 0.9474564 1.860075 
1 1 1   15   22    4 o   45.612   1.2472   20.815   1.1363   20.292   1.5603   21.406   1.6581   45.004   1.7335   46.220   1.7937 -1.216038 2.494471 
1 1 1   15   22    5 o   71.768   0.9720   51.569   1.3949   51.603   1.9528   51.533   1.9931   71.793   1.3600   71.743   1.3891 0.4989624E-01 1.943990 
1 1 1   15   22    6 o   58.354   1.1492   34.241   1.3247   34.995   1.7527   33.236   2.0233   59.115   1.4824   57.594   1.7565 1.520981 2.298469 
1 1 1   15   22    7 o   36.652   1.6908   13.490   1.2385   13.310   1.7796   13.659   1.7248   36.412   2.4437   36.893   2.3375 -0.4810982 3.381658 
1 1 1   15   22    8 o  191.518   1.2989  367.499   4.9717  370.651   7.1812  364.598   6.8900  192.300   1.8672  190.737   1.8062 1.562408 2.597815 
1 1 1   15   22    9 o   28.436   1.8677   8.1400   1.0601   7.7301   1.5198   8.5285   1.4795   27.732   2.7401   29.140   2.5386 -1.407522 3.735321 
1 1 1   15   22   10 o   93.493   0.9429   87.518   1.7629   88.985   2.4981   86.064   2.4881   94.274   1.3249   92.712   1.3419 1.561867 1.885727 
1 1 1   15   22   11 o   95.037   1.0057   90.466   1.9111   89.673   2.7223   91.237   2.6837   94.625   1.4385   95.450   1.4058 -0.8250656 2.011329 
1 1 1   15   22   12 o   71.656   1.1079   51.446   1.5875   52.055   2.2373   50.827   2.2530   72.084   1.5519   71.227   1.5816 0.8578110 2.215764 
1 1 1   15   22   13 o  109.402   1.0202  119.876   2.2319  120.152   3.1882  119.610   3.1257  109.524   1.4555  109.280   1.4301 0.2443314 2.040495 
1 1 1   15   22   14 o  105.490   0.9829  111.320   2.0710  108.953   2.8452  113.988   3.0203  104.302   1.3639  106.678   1.4156 -2.376320 1.965773 
1 1 1   15   22   15 o   75.938   0.9115   57.747   1.3835   57.774   1.9237   57.720   1.9912   75.957   1.2663   75.918   1.3114 0.3929138E-01 1.822989 
1 1 1   15   22   16 o   29.971   1.5686   9.0314   0.9387   9.6258   1.3280   8.4378   1.3271   30.962   2.1445   28.980   2.2897 1.981865 3.137181 
1 1 1   15   22   17 o   66.672   0.8654   44.511   1.1539   43.944   1.6253   45.087   1.6384   66.244   1.2268   67.100   1.2208 -0.8564911 1.730721 
1 1 1   15   22   18 o   49.560   1.0143   24.540   1.0039   23.026   1.3784   26.250   1.4650   47.936   1.4377   51.183   1.4311 -3.247036 2.028563 
1 1 1   15   22   19 o   59.061   0.8688   34.952   1.0257   34.403   1.4679   35.477   1.4338   58.606   1.2524   59.517   1.2045 -0.9113007 1.737627 
1 1 1   15   22   20 o   46.708   0.9929   21.873   0.9271   22.244   1.2989   21.487   1.3236   47.115   1.3784   46.302   1.4293 0.8124809 1.985702 
1 1 1   15   22   21 o   10.918   2.6948   1.0004   0.7523   1.5935   1.0788   0.4388   1.0497   12.534   3.8958   9.3033   3.7243 3.230318 5.389531 
1 1 1   15   22   22 o   55.802   0.9710   31.220   1.0634   31.152   1.6725   31.266   1.3779   55.738   1.5003   55.865   1.2332 -0.1268997 1.942077 
1 1 1   15   22   23 o   32.918   1.1497   10.889   0.7558   10.314   1.0769   11.447   1.0609   32.057   1.6797   33.780   1.5703 -1.722927 2.299413 
1 1 1   15   22   24 o   24.415   1.4511   6.0449   0.7015   5.1237   0.9999   6.9380   0.9845   22.557   2.2164   26.274   1.8736 -3.717710 2.902167 
1 1 1   15   22   25 o   17.897   1.9387   3.3103   0.6670   3.9946   0.9505   2.6462   0.9364   19.898   2.3884   15.896   3.0543 4.002150 3.877301 
1 1 1   15   22   26 o   63.843   0.7140   40.830   0.9117   40.700   1.2935   40.958   1.2851   63.742   1.0147   63.945   1.0048 -0.2030373 1.428015 
1 1 1   15   22   27 o   24.237   1.3445   5.9115   0.6511   5.8965   0.9005   5.9279   0.9425   24.209   1.8599   24.266   1.9420 -0.5776596E-01 2.689001 
1 1 1   15   22   28 o   13.502   2.2161   1.9247   0.5899   1.5715   0.8190   2.3055   0.8505   12.200   3.2836   14.804   2.9772 -2.603677 4.432293 
1 1 1   15   22   29 o   34.308   0.9794   11.861   0.6694   11.219   0.9737   12.436   0.9219   33.417   1.4568   35.199   1.3095 -1.781445 1.958863 
1 1 1   15   22   30 o   26.683   1.1684   7.1779   0.6205   7.0658   0.9197   7.2715   0.8407   26.482   1.7364   26.883   1.5636 -0.4017944 2.336710 
1 1 1   15   22   31 o   32.005   0.8860   10.290   0.5660   10.319   0.7766   10.258   0.8266   32.058   1.2112   31.953   1.2935 0.1050758 1.772090 
1 1 1   15   22   32 o   62.250   0.6366   38.846   0.7925   38.860   1.1199   38.832   1.1217   62.262   0.8993   62.239   0.9012 0.2260590E-01 1.273135 
1 1 1   15   22   33 o   30.249   0.8977   9.1596   0.5419   8.4272   0.7408   10.003   0.7947   28.952   1.2794   31.545   1.2597 -2.592751 1.795450 
1 1 1   15   22   34 o   13.871   1.7531   2.0377   0.4679   2.3470   0.6402   1.6833   0.6854   15.191   2.1072   12.550   2.8022 2.641136 3.506132 
1 1 1   15   22   35 o   41.602   0.6578   17.391   0.5459   17.600   0.7483   17.153   0.7982   41.877   0.8935   41.328   0.9657 0.5483932 1.315672 
1 1 1   15   22   36 o   13.596   1.4457   1.8923   0.3921   1.7712   0.5613   2.0077   0.5479   13.158   2.1330   14.034   1.9521 -0.8766289 2.891469 
1 1 1   15   22   37 o   33.347   0.6006   11.166   0.4005   11.138   0.5596   11.196   0.5733   33.306   0.8402   33.389   0.8585 -0.8370209E-01 1.201219 
1 1 1   15   22   38 o   45.467   0.4791   20.710   0.4337   20.465   0.5842   21.010   0.6472   45.174   0.6466   45.759   0.7072 -0.5849648 0.9582379 
1 1 1   15   22   39 o   19.986   0.8857   4.1269   0.3448   3.5932   0.5305   4.5173   0.4538   18.812   1.4100   21.160   1.0722 -2.348318 1.771381 
1 1 1   15   22   40 o   19.731   0.7149   3.9440   0.2768   4.0173   0.3603   3.8386   0.4324   19.973   0.9020   19.489   1.1094 0.4841061 1.429832 
1 1 1   15   22   41 f   18.190   0.7224   3.3708   0.2581   3.5084   0.3390   3.1811   0.3982   18.654   0.9086   17.725   1.1234 0.9294434 1.444839 
1 1 1   15   22   42 o   5.9688   1.5883   0.2501   0.2535   0.1266   0.3163   0.4716   0.4237   4.9967   2.0260   6.9410   2.4466 -1.944299 3.176572 
1 1 1   15   22   43 o   7.9155   1.3694   0.7079   0.2281   0.9235   0.2971   0.3985   0.3559   9.4515   1.5716   6.3795   2.2430 3.071976 2.738750 
1 1 1   15   22   44 o   22.187   0.5394   4.9813   0.2320   5.0272   0.2948   4.9065   0.3761   22.347   0.6596   22.027   0.8537 0.3193607 1.078843 
1 1 1   15   22   45 f   16.358   0.6723   2.8240   0.2090   3.1423   0.2674   2.3248   0.3349   17.635   0.7581   15.081   1.1104 2.554401 1.344542 
1 1 1   15   22   46 o   14.748   0.6352   2.1502   0.1742   2.0519   0.2086   2.3770   0.3167   14.246   0.7320   15.250   1.0383 -1.003765 1.270342 
1 1 1   15   22   47 o   11.894   0.7885   1.4375   0.1739   1.4026   0.2089   1.5162   0.3139   11.727   0.8908   12.060   1.3013 -0.3330135 1.576971 
1 1 1   15   22   48 o   20.917   0.3848   4.4338   0.1498   4.4665   0.1816   4.3640   0.2648   21.074   0.4308   20.761   0.6377 0.3133068 0.7696199 
1 1 1   15   22   49 o   6.0399   1.1295   0.4214   0.1391   0.4749   0.1799   0.3421   0.2192   6.5498   1.4137   5.5300   1.7620 1.019835 2.259046 
1 1 1   15   22   50 o   7.9983   0.8506   0.7022   0.1277   0.7629   0.1658   0.6136   0.2003   8.5643   0.9677   7.4322   1.3992 1.132135 1.701219 
1 1 1   15   22   51 o   2.7468   0.9091  -0.1644   0.1244  -0.2470   0.1651  -0.0557   0.1894   2.3390   1.1331   3.1545   1.4218 -0.8155565 1.818143 
1 1 1   15   22   52 o   8.4809   0.6175   0.7470   0.1027   0.7301   0.1322   0.7726   0.1631   8.3947   0.7872   8.5672   0.9517 -0.1724443 1.235088 
1 1 1   15   22   53 o   2.8044   0.8876  -0.0346   0.1019  -0.0579   0.1371  -0.0060   0.1523   2.6170   1.1908   2.9917   1.3165 -0.3747408 1.775146 
1 1 1   15   22   54 o   7.4542   0.5853   0.6037   0.0842   0.7024   0.1125   0.4780   0.1269   8.2298   0.6836   6.6786   0.9504 1.551250 1.170667 
1 1 1   15   22   55 o   5.7723   0.7313   0.3841   0.0797   0.4328   0.1045   0.3163   0.1232   6.3698   0.8201   5.1748   1.2110 1.194949 1.462546 
1 1 1   15   22   56 o   2.6192   0.8078   0.0149   0.0788   0.0086   0.1042   0.0233   0.1205   2.5055   1.0959   2.7329   1.1869 -0.2273779 1.615511 
1 1 1   15   22   57 o   2.8637   0.8286   0.0636   0.0738   0.0721   0.0919   0.0482   0.1238   2.8330   1.1125   2.8944   1.2283 -0.6138515E-01 1.657266 
1 1 1   15   22   58 o   2.6936   0.7899   0.0338   0.0718   0.0949   0.1067  -0.0168   0.0970   3.1001   1.2023   2.2871   1.0248 0.8130260 1.579839 
1 1 1   15   22   59 o   3.0071   0.7480   0.0951   0.0554   0.0767   0.0726   0.1209   0.0859   2.7551   1.0086   3.2591   1.1048 -0.5039825 1.495958 
1 1 1   15   22   60 o   3.5721   0.7511   0.1476   0.0568   0.1630   0.0895   0.1373   0.0735   3.7031   1.1164   3.4410   1.0051 0.2620852 1.502145 
1 1 1   15   22   61 o   5.5661   0.3551   0.2898   0.0296   0.3672   0.0756   0.2758   0.0322   5.9109   0.6399   5.2212   0.3080 0.6897030 0.7101495 
1 1 1   15   22   62 f   2.2403   0.6874   0.0056   0.0573   0.0177   0.0805  -0.0069   0.0816   2.3148   0.9867   2.1658   0.9573 0.1489739 1.374816 
1 1 1   15   22   63 o   4.9395   0.4604   0.2594   0.0448   0.3023   0.0628   0.2148   0.0641   5.3848   0.5831   4.4942   0.7127 0.8905711 0.9208421 
1 1 1   15   22   64 o   2.3178   0.6529   0.0395   0.0454   0.0364   0.0651   0.0424   0.0635   2.2981   0.9244   2.3375   0.9222 -0.3940463E-01 1.305764 
1 1 1   15   22   65 o   3.2650   0.6570   0.1217   0.0457   0.1477   0.0644   0.0952   0.0649   3.5999   0.8965   2.9301   0.9607 0.6698015 1.314026 
1 1 1   15   23    0 o  123.153   0.9261  151.816   3.2249  151.816   3.2249  151.816   3.2249  123.153   1.3097  123.153   1.3097 0.000000 0.000000 
1 1 1   15   23    1 o   24.647   2.1103   6.1374   1.0333   5.9105   1.5365   6.3247   1.3962   24.219   3.1722   25.075   2.7840 -0.8561935 4.220645 
1 1 1   15   23    2 o  141.368   1.0792  200.468   3.0406  203.588   4.1499  196.852   4.4679  142.568   1.4554  140.168   1.5938 2.400757 2.158309 
1 1 1   15   23    3 o   56.584   1.0670   32.064   1.2073   32.584   1.7283   31.569   1.6871   57.032   1.5152   56.137   1.5027 0.8949585 2.134015 
1 1 1   15   23    4 o   74.824   0.9585   55.948   1.4328   53.231   1.9736   58.976   2.0835   72.907   1.3535   76.741   1.3575 -3.833244 1.916997 
1 1 1   15   23    5 o   54.804   1.2142   30.201   1.3155   30.770   1.7426   29.447   2.0059   55.416   1.5723   54.191   1.8507 1.224976 2.428425 
1 1 1   15   23    6 o   44.541   1.3547   19.912   1.2059   19.346   1.7222   20.457   1.6891   43.917   1.9608   45.166   1.8699 -1.248970 2.709456 
1 1 1   15   23    7 o   17.279   3.0868   3.1384   1.0706   3.5698   1.5420   2.7369   1.4874   18.397   4.2697   16.161   4.4591 2.235773 6.173658 
1 1 1   15   23    8 o   16.062   3.0121   2.6867   1.0737   4.1623   1.4874   1.0813   1.5514   19.950   3.8658   12.174   4.6202 7.776179 6.024161 
1 1 1   15   23    9 o   61.663   1.0564   38.073   1.3022   37.415   1.8069   38.784   1.8783   61.111   1.4784   62.215   1.5095 -1.104733 2.112842 
1 1 1   15   23   10 o   37.971   1.3802   14.563   1.0411   15.845   1.4379   13.150   1.5094   39.748   1.8088   36.193   2.0852 3.555447 2.760394 
1 1 1   15   23   11 o   73.142   0.8837   53.555   1.2921   52.936   1.7977   54.216   1.8585   72.706   1.2363   73.577   1.2630 -0.8710480 1.767350 
1 1 1   15   23   12 o   45.622   1.0518   20.835   0.9591   20.157   1.3292   21.570   1.3854   44.850   1.4818   46.395   1.4931 -1.544621 2.103553 
1 1 1   15   23   13 o   28.835   1.4880   8.3777   0.8551   9.0395   1.1977   7.6894   1.2213   30.007   1.9957   27.663   2.2075 2.343506 2.975948 
1 1 1   15   23   14 o   53.430   0.9123   28.571   0.9742   27.970   1.3459   29.231   1.4118   52.843   1.2735   54.018   1.3068 -1.175354 1.824673 
1 1 1   15   23   15 o   15.315   2.5744   2.4926   0.7840   2.9939   1.0923   1.9600   1.1259   16.916   3.3476   13.714   3.9121 3.202268 5.148826 
1 1 1   15   23   16 o   26.467   1.5125   7.0142   0.7991   6.5053   1.0932   7.5980   1.1709   25.440   2.1486   27.495   2.1293 -2.055090 3.024921 
1 1 1   15   23   17 o   73.931   0.7771   54.738   1.1487   54.897   1.6064   54.572   1.6433   74.042   1.0848   73.820   1.1130 0.2225342 1.554216 
1 1 1   15   23   18 o   46.729   0.9394   21.866   0.8772   21.516   1.2126   22.251   1.2706   46.338   1.3084   47.120   1.3483 -0.7818985 1.878767 
1 1 1   15   23   19 o   69.312   0.7461   48.108   1.0342   48.341   1.4680   47.878   1.4572   69.478   1.0565   69.145   1.0537 0.3330612 1.492113 
1 1 1   15   23   20 o   72.387   0.7519   52.448   1.0873   51.853   1.4981   53.111   1.5807   71.956   1.0410   72.818   1.0853 -0.8626709 1.503887 
1 1 1   15   23   21 o   93.073   0.7204   86.719   1.3406   88.574   1.9228   84.965   1.8702   94.040   1.0223   92.105   1.0153 1.934860 1.440800 
1 1 1   15   23   22 o   22.124   1.4792   4.9358   0.6532   4.5844   0.9245   5.2862   0.9231   21.331   2.1670   22.917   2.0141 -1.586386 2.958446 
1 1 1   15   23   23 o   33.470   1.0548   11.203   0.7044   11.825   1.0416   10.679   0.9562   34.321   1.5174   32.619   1.4657 1.701599 2.109685 
1 1 1   15   23   24 o   19.362   1.5900   3.7827   0.6156   3.8618   0.8727   3.7043   0.8686   19.565   2.2302   19.159   2.2667 0.4058247 3.179906 
1 1 1   15   23   25 o   43.007   0.7990   18.544   0.6871   18.000   0.9698   19.091   0.9736   42.373   1.1444   43.641   1.1155 -1.268520 1.598084 
1 1 1   15   23   26 o   38.244   0.8452   14.653   0.6454   15.876   0.9294   13.514   0.8969   39.786   1.1680   36.702   1.2219 3.083961 1.690307 
1 1 1   15   23   27 o   43.783   0.7583   19.222   0.6640   19.395   0.9440   19.052   0.9341   43.978   1.0732   43.588   1.0715 0.3901863 1.516547 
1 1 1   15   23   28 o   19.039   1.4319   3.6800   0.5422   4.0987   0.7639   3.2550   0.7697   20.147   1.8958   17.930   2.1465 2.217312 2.863859 
1 1 1   15   23   29 o   25.256   1.0262   6.4165   0.5182   6.3668   0.7220   6.4692   0.7440   25.157   1.4351   25.355   1.4672 -0.1979904 2.052339 
1 1 1   15   23   30 o   82.650   0.6083   68.446   1.0053   69.497   1.4390   67.445   1.4049   83.268   0.8641   82.031   0.8563 1.237244 1.216514 
1 1 1   15   23   31 o   33.931   0.7516   11.562   0.5097   11.080   0.7199   12.047   0.7219   33.219   1.0835   34.643   1.0419 -1.424088 1.503148 
1 1 1   15   23   32 o   17.289   1.1736   3.0092   0.4049   2.8175   0.5503   3.2353   0.5978   16.693   1.6484   17.885   1.6711 -1.191965 2.347298 
1 1 1   15   23   33 o   12.729   1.6301   1.7212   0.3992   1.9686   0.5427   1.4293   0.5894   13.906   1.9511   11.552   2.6118 2.353952 3.260150 
1 1 1   15   23   34 o   21.370   0.9100   4.6214   0.3868   4.7735   0.5255   4.4415   0.5714   21.766   1.2071   20.974   1.3622 0.7919292 1.820068 
1 1 1   15   23   35 o   39.940   0.5523   16.016   0.4410   16.574   0.6225   15.454   0.6247   40.641   0.7658   39.238   0.7961 1.402416 1.104635 
1 1 1   15   23   36 o   6.7887   1.7722   0.3940   0.3158   0.4375   0.4055   0.3269   0.5034   6.8315   2.3950   6.7459   2.6129 0.8563852E-01 3.544440 
1 1 1   15   23   37 o   35.976   0.5701   13.004   0.4100   12.865   0.5701   13.153   0.5902   35.779   0.7966   36.173   0.8158 -0.3941383 1.140226 
1 1 1   15   23   38 o   8.8778   1.8160   0.8454   0.3387   0.9370   0.5141   0.7751   0.4501   9.2693   2.6433   8.4863   2.4909 0.7829924 3.632035 
1 1 1   15   23   39 o   29.473   0.5691   8.7375   0.3351   8.6550   0.4620   8.8292   0.4868   29.330   0.7876   29.616   0.8218 -0.2857342 1.138255 
1 1 1   15   23   40 o   16.962   0.7037   2.9011   0.2359   2.8512   0.3096   2.9703   0.3643   16.802   0.9214   17.121   1.0640 -0.3192101 1.407463 
1 1 1   15   23   41 o   5.6788   1.5473   0.2451   0.2455   0.2181   0.3189   0.2844   0.3846   5.3878   2.0811   5.9698   2.2902 -0.5819836 3.094501 
1 1 1   15   23   42 o   6.5403   1.4442   0.4529   0.2067   0.4385   0.2679   0.4741   0.3249   6.3970   1.9323   6.6835   2.1468 -0.2864203 2.888335 
1 1 1   15   23   43 o   9.0056   1.1200   0.8303   0.1930   0.5800   0.2514   1.1897   0.3012   7.2865   1.7452   10.725   1.4043 -3.438024 2.240011 
1 1 1   15   23   44 o   4.7161   1.3648   0.0952   0.1946   0.0374   0.2378   0.2123   0.3384   4.0488   1.7095   5.3834   2.1281 -1.334590 2.729688 
1 1 1   15   23   45 o   9.6446   0.8475   0.9630   0.1600   0.9698   0.2067   0.9529   0.2526   9.7203   1.0633   9.5689   1.3200 0.1514091 1.694957 
1 1 1   15   23   46 o   5.7096   1.2216   0.3652   0.1562   0.4523   0.2068   0.2498   0.2383   6.3670   1.6197   5.0522   1.8292 1.314846 2.443244 
1 1 1   15   23   47 o   14.646   0.5487   2.1829   0.1454   2.1752   0.1723   2.2019   0.2712   14.664   0.5876   14.629   0.9269 0.3494549E-01 1.097443 
1 1 1   15   23   48 o   7.6374   0.9759   0.6311   0.1402   0.6166   0.1759   0.6565   0.2323   7.6535   1.1491   7.6213   1.5776 0.3214455E-01 1.951744 
1 1 1   15   23   49 o   8.0492   0.8883   0.7359   0.1291   0.8147   0.1620   0.5989   0.2137   8.8531   0.9149   7.2454   1.5229 1.607670 1.776564 
1 1 1   15   23   50 o   13.417   0.4832   1.8452   0.1290   1.8547   0.1923   1.8375   0.1740   13.432   0.7158   13.402   0.6491 0.2993584E-01 0.9663031 
1 1 1   15   23   51 o   10.570   0.4570   1.1624   0.0915   1.2008   0.1138   1.0921   0.1539   10.866   0.5238   10.273   0.7489 0.5928488 0.9139156 
1 1 1   15   23   52 o   9.0196   0.5286   0.8992   0.0884   1.0510   0.1130   0.6598   0.1419   10.140   0.5573   7.8988   0.8983 2.241578 1.057112 
1 1 1   15   23   53 o   9.5595   0.3996   0.9324   0.0746   0.9077   0.0950   0.9720   0.1202   9.4224   0.5044   9.6965   0.6198 -0.2740822 0.7991202 
1 1 1   15   23   54 o   3.1282   0.8685   0.0890   0.0799   0.1076   0.1093   0.0677   0.1172   3.2516   1.2286   3.0048   1.2280 0.2467220 1.737062 
1 1 1   15   23   55 o   10.249   0.3972   1.0920   0.0797   1.0901   0.1260   1.0933   0.1029   10.201   0.6173   10.297   0.4998 -0.9571266E-01 0.7943199 
1 1 1   15   23   56 o   7.1095   0.4566   0.5401   0.0637   0.6020   0.0860   0.4650   0.0948   7.6085   0.5654   6.6106   0.7171 0.9979115 0.9132065 
1 1 1   15   23   57 o   2.4215   0.7317   0.0199   0.0628   0.0130   0.0862   0.0277   0.0916   2.3442   1.0107   2.4988   1.0584 -0.1546311 1.463463 
1 1 1   15   23   58 o   6.5231   0.4026   0.4475   0.0502   0.4605   0.0630   0.4249   0.0830   6.6944   0.4707   6.3518   0.6532 0.3426466 0.8051240 
1 1 1   15   23   59 o   2.8373   0.7525   0.0789   0.0591   0.0457   0.0906   0.1034   0.0779   2.6178   1.0765   3.0568   1.0516 -0.4389765 1.504918 
1 1 1   15   23   60 o   3.6440   0.6135   0.1495   0.0438   0.1446   0.0579   0.1561   0.0669   3.5913   0.8228   3.6967   0.9101 -0.1054232 1.226902 
1 1 1   15   23   61 o   2.8002   0.6885   0.0844   0.0472   0.0672   0.0765   0.0949   0.0600   2.6851   1.0238   2.9153   0.9208 -0.2302487 1.376926 
1 1 1   15   23   62 o   4.8206   0.4897   0.2455   0.0469   0.2084   0.0645   0.2871   0.0683   4.4204   0.7295   5.2208   0.6537 -0.8003507 0.9794989 
1 1 1   15   23   63 o   1.9504   0.5998   0.0002   0.0436   0.0001   0.0611   0.0002   0.0623   1.9416   0.8443   1.9592   0.8522 -0.1761436E-01 1.199668 
1 1 1   15   23   64 o   2.2565   0.6366   0.0362   0.0436   0.0481   0.0573   0.0198   0.0671   2.3370   0.8876   2.1760   0.9129 0.1610165 1.273253 
1 1 1   15   24    0 f   7.5407   3.2419   0.5692   1.2641   0.5692   1.2641   0.5692   1.2641   7.5407   4.5848   7.5407   4.5848 0.000000 0.000000 
1 1 1   15   24    1 f   32.110   1.6055   10.362   1.0200   10.361   1.3480   10.364   1.5603   32.119   2.0984   32.100   2.4304 0.1867294E-01 3.210967 
1 1 1   15   24    2 o   65.234   0.9580   42.579   1.2491   40.867   1.7320   44.433   1.8031   63.869   1.3559   66.598   1.3537 -2.728714 1.915966 
1 1 1   15   24    3 o   11.359   3.0453   0.9274   0.9517   0.7105   1.2980   1.1797   1.3995   10.695   4.1846   12.023   4.4254 -1.327232 6.090569 
1 1 1   15   24    4 o   18.125   2.9187   3.3640   1.0257   2.7529   1.3309   4.2581   1.6099   16.146   4.1098   20.104   4.1455 -3.957758 5.837461 
1 1 1   15   24    5 o   30.969   1.5168   9.6457   0.9377   9.8211   1.2944   9.4520   1.3603   31.270   2.0697   30.667   2.2178 0.6032085 3.033558 
1 1 1   15   24    6 o   52.128   0.9505   27.219   0.9903   27.070   1.3749   27.378   1.4277   51.982   1.3225   52.274   1.3656 -0.2919197 1.900965 
1 1 1   15   24    7 o   97.106   0.7928   94.414   1.5391   94.144   2.1443   94.701   2.2103   96.965   1.1057   97.248   1.1364 -0.2828979 1.585601 
1 1 1   15   24    8 o   49.582   0.9377   24.640   0.9295   25.059   1.3031   24.206   1.3263   50.013   1.3027   49.151   1.3492 0.8622513 1.875485 
1 1 1   15   24    9 o   76.134   0.7662   58.026   1.1666   59.114   1.6638   56.974   1.6361   76.836   1.0827   75.432   1.0845 1.403740 1.532419 
1 1 1   15   24   10 o   45.294   0.9559   20.558   0.8659   20.830   1.2258   20.288   1.2233   45.593   1.3443   44.995   1.3594 0.5983238 1.911824 
1 1 1   15   24   11 o   22.784   1.6686   5.2239   0.7603   5.2046   1.0683   5.2438   1.0822   22.742   2.3489   22.826   2.3705 -0.8403969E-01 3.337170 
1 1 1   15   24   12 f   45.225   0.9463   20.452   0.8550   19.403   1.1782   21.620   1.2428   44.002   1.3387   46.448   1.3378 -2.445763 1.892636 
1 1 1   15   24   13 o   60.504   0.7978   36.652   0.9652   36.036   1.3498   37.297   1.3808   59.984   1.1251   61.024   1.1314 -1.040024 1.595605 
1 1 1   15   24   14 o   48.551   0.8865   23.622   0.8606   23.122   1.2178   24.121   1.2164   48.037   1.2676   49.065   1.2395 -1.028511 1.772934 
1 1 1   15   24   15 o   74.588   0.7329   55.708   1.0933   55.322   1.5343   56.106   1.5582   74.326   1.0322   74.850   1.0408 -0.5243378 1.465851 
1 1 1   15   24   16 o   24.120   1.5066   5.8475   0.7231   5.0801   1.0011   6.6848   1.0457   22.460   2.2286   25.780   2.0281 -3.319849 3.013262 
1 1 1   15   24   17 o   58.319   0.7615   34.070   0.8882   33.899   1.2516   34.243   1.2607   58.172   1.0758   58.466   1.0781 -0.2942696 1.523036 
1 1 1   15   24   18 o   28.334   1.2155   8.0640   0.6885   7.9810   0.9585   8.1525   0.9897   28.185   1.7004   28.483   1.7374 -0.2982464 2.431016 
1 1 1   15   24   19 o   33.746   1.0344   11.441   0.6972   11.747   0.9702   11.115   1.0027   34.216   1.4178   33.275   1.5066 0.9409027 2.068834 
1 1 1   15   24   20 o   64.047   0.7473   41.260   0.9488   42.414   1.2710   39.808   1.4260   65.071   0.9766   63.023   1.1313 2.048504 1.494554 
1 1 1   15   24   21 o   23.579   1.2827   5.5966   0.6028   5.0053   0.8433   6.2145   0.8620   22.299   1.8908   24.860   1.7337 -2.560854 2.565319 
1 1 1   15   24   22 o   21.371   1.3789   4.6133   0.5878   4.2836   0.8383   4.9322   0.8245   20.611   2.0336   22.131   1.8628 -1.520197 2.757846 
1 1 1   15   24   23 o   34.416   0.9238   11.925   0.6322   11.529   0.9375   12.255   0.8561   33.883   1.3834   34.949   1.2248 -1.065842 1.847671 
1 1 1   15   24   24 o   58.355   0.6488   34.113   0.7570   34.658   1.0843   33.595   1.0574   58.809   0.9219   57.901   0.9131 0.9076958 1.297579 
1 1 1   15   24   25 o   21.248   1.2710   4.5692   0.5337   5.4884   0.7669   3.7063   0.7431   23.342   1.6429   19.154   1.9398 4.187832 2.542020 
1 1 1   15   24   26 o   17.850   1.4465   3.2267   0.5159   3.0567   0.7286   3.3975   0.7305   17.373   2.0969   18.327   1.9930 -0.9538612 2.892942 
1 1 1   15   24   27 o   21.204   1.1717   4.5302   0.4957   4.9797   0.7127   4.1089   0.6899   22.227   1.6032   20.180   1.7093 2.047506 2.343494 
1 1 1   15   24   28 o   61.225   0.5739   37.571   0.7027   37.194   0.9971   37.943   0.9906   60.919   0.8184   61.531   0.8049 -0.6120453 1.147894 
1 1 1   15   24   29 o   17.431   1.2758   3.0766   0.4446   3.0652   0.6350   3.0877   0.6228   17.396   1.8252   17.465   1.7830 -0.6872749E-01 2.551544 
1 1 1   15   24   30 o   7.8674   2.0340   0.5325   0.4174   0.5207   0.5964   0.5438   0.5845   7.8439   2.8887   7.8909   2.8643 -0.4691029E-01 4.067965 
1 1 1   15   24   31 o   16.107   1.2636   2.6352   0.4054   2.9575   0.5823   2.3318   0.5649   17.075   1.7051   15.140   1.8654 1.934336 2.527273 
1 1 1   15   24   32 o   54.031   0.5212   29.278   0.5627   29.324   0.8142   29.235   0.7786   54.068   0.7529   53.993   0.7210 0.7570267E-01 1.042486 
1 1 1   15   24   33 o   23.956   0.7840   5.7815   0.3754   5.8262   0.5408   5.7400   0.5215   24.043   1.1246   23.870   1.0925 0.1733913 1.567907 
1 1 1   15   24   34 o   12.475   1.2247   1.5855   0.3028   1.5601   0.4007   1.6194   0.4622   12.375   1.6191   12.575   1.8379 -0.2000265 2.449327 
1 1 1   15   24   35 o   21.264   0.7277   4.5279   0.3079   4.2568   0.4115   4.8732   0.4643   20.550   1.0011   21.978   1.0563 -1.427574 1.455358 
1 1 1   15   24   36 o   14.329   0.9853   2.1283   0.2756   2.3251   0.3639   1.8635   0.4221   15.152   1.2007   13.506   1.5625 1.646236 1.970580 
1 1 1   15   24   37 f   25.091   0.5920   6.3340   0.2964   6.2565   0.4051   6.4233   0.4350   24.931   0.8124   25.250   0.8614 -0.3197575 1.184025 
1 1 1   15   24   38 o   5.7447   1.5882   0.2238   0.2689   0.0965   0.3913   0.3377   0.3702   5.3155   2.2158   6.1739   2.2758 -0.8584633 3.176380 
1 1 1   15   24   39 o   11.687   1.1545   1.4868   0.2505   1.8627   0.3424   1.0538   0.3674   13.502   1.2678   9.8717   1.9298 3.630481 2.309043 
1 1 1   15   24   40 o   5.2684   1.5301   0.1311   0.2595   0.0675   0.3751   0.1895   0.3594   5.0854   2.1472   5.4513   2.1805 -0.3658838 3.060217 
1 1 1   15   24   41 o   18.654   0.6653   3.5297   0.2479   3.4758   0.3410   3.5901   0.3610   18.509   0.9212   18.799   0.9600 -0.2900562 1.330523 
1 1 1   15   24   42 o   15.278   0.7359   2.4004   0.2232   2.6282   0.3085   2.1502   0.3233   16.068   0.9600   14.489   1.1157 1.579154 1.471851 
1 1 1   15   24   43 o   7.8250   1.2188   0.7170   0.1818   0.8320   0.2243   0.4967   0.3104   8.9644   1.2508   6.6856   2.0921 2.278781 2.437527 
1 1 1   15   24   44 o   12.535   0.6962   1.6375   0.1705   1.7485   0.2236   1.4835   0.2634   13.090   0.8542   11.979   1.0996 1.111072 1.392386 
1 1 1   15   24   45 o   13.924   0.5436   1.9883   0.1503   2.1284   0.2061   1.8291   0.2198   14.470   0.7122   13.378   0.8214 1.091905 1.087125 
1 1 1   15   24   46 o   11.114   0.6189   1.2662   0.1365   1.2324   0.1814   1.3104   0.2074   10.960   0.8276   11.268   0.9204 -0.3076839 1.237723 
1 1 1   15   24   47 o   12.736   0.4723   1.6485   0.1187   1.6179   0.1553   1.6917   0.1842   12.613   0.6158   12.859   0.7163 -0.2466373 0.9445624 
1 1 1   15   24   48 o   3.7244   1.0137   0.1075   0.1128   0.1893   0.1497  -0.0001   0.1717   4.2216   1.4576   3.2272   1.4092 0.9943583 2.027385 
1 1 1   15   24   49 o   5.0036   0.9968   0.2927   0.1055   0.3372   0.1411   0.2365   0.1587   5.4376   1.3109   4.5696   1.5019 0.8679862 1.993579 
1 1 1   15   24   50 o   3.3629   0.9784   0.0711   0.1052   0.0903   0.1356   0.0421   0.1669   3.3895   1.3448   3.3363   1.4213 0.5323362E-01 1.956739 
1 1 1   15   24   51 o   9.4846   0.4968   0.9194   0.0906   0.8800   0.1126   0.9920   0.1527   9.2454   0.6088   9.7237   0.7854 -0.4783154 0.9936852 
1 1 1   15   24   52 o   5.0883   0.8495   0.3268   0.0888   0.4072   0.1123   0.1926   0.1451   6.1330   0.9159   4.0437   1.4309 2.089375 1.698926 
1 1 1   15   24   53 o   2.7544   0.8199   0.0356   0.0794   0.0843   0.1069  -0.0244   0.1187   3.0295   1.1966   2.4792   1.1211 0.5502927 1.639745 
1 1 1   15   24   54 o   6.5504   0.5946   0.4829   0.0720   0.6269   0.1008   0.3325   0.1030   7.7149   0.6533   5.3858   0.9937 2.329162 1.189177 
1 1 1   15   24   55 o   5.6243   0.6118   0.3512   0.0654   0.4433   0.0941   0.2649   0.0911   6.4475   0.7298   4.8011   0.9822 1.646397 1.223678 
1 1 1   15   24   56 o   6.2116   0.4986   0.3943   0.0607   0.3173   0.0779   0.5138   0.0971   5.4629   0.7127   6.9602   0.6974 -1.497345 0.9971735 
1 1 1   15   24   57 f   2.6960   0.7347   0.0663   0.0561   0.0673   0.0776   0.0652   0.0811   2.6933   1.0301   2.6986   1.0478 -0.5350828E-02 1.469336 
1 1 1   15   24   58 o   3.5738   0.6416   0.1500   0.0465   0.1763   0.0611   0.1136   0.0718   3.9883   0.7938   3.1593   1.0083 0.8289897 1.283288 
1 1 1   15   24   59 o   2.3243   0.6642   0.0362   0.0478   0.0431   0.0684   0.0296   0.0668   2.3931   0.9532   2.2555   0.9253 0.1375554 1.328483 
1 1 1   15   24   60 o   4.2382   0.5216   0.2141   0.0400   0.2804   0.0524   0.1214   0.0620   5.2141   0.5027   3.2624   0.9141 1.951701 1.043214 
1 1 1   15   24   61 o   3.0402   0.6648   0.0982   0.0478   0.1560   0.0694   0.0462   0.0658   3.6834   0.9389   2.3971   0.9414 1.286265 1.329567 
1 1 1   15   24   62 f   3.5872   0.5933   0.1454   0.0420   0.1238   0.0597   0.1665   0.0591   3.3005   0.8858   3.8739   0.7896 -0.5733514 1.186651 
1 1 1   15   25    0 o   40.090   1.5939   16.273   1.7953   16.273   1.7953   16.273   1.7953   40.090   2.2541   40.090   2.2541 0.000000 0.000000 
1 1 1   15   25    1 o   44.742   1.1637   19.986   1.0385   18.742   1.4071   21.473   1.5391   43.223   1.6278   46.261   1.6635 -3.038784 2.327401 
1 1 1   15   25    2 o   87.579   0.8757   76.815   1.5313   76.332   2.1032   77.359   2.2339   87.291   1.2047   87.867   1.2712 -0.5759964 1.751338 
1 1 1   15   25    3 o   75.550   0.9423   57.280   1.4049   57.690   1.8464   56.717   2.1652   75.885   1.2166   75.215   1.4394 0.6699982 1.884629 
1 1 1   15   25    4 f   82.580   0.8096   68.262   1.3349   67.570   1.8315   69.046   1.9499   82.138   1.1149   83.023   1.1743 -0.8852921 1.619242 
1 1 1   15   25    5 o   53.343   0.8855   28.522   0.9442   28.925   1.3200   28.100   1.3512   53.731   1.2283   52.956   1.2758 0.7753372 1.771031 
1 1 1   15   25    6 o   49.444   0.9037   24.505   0.8930   24.698   1.2426   24.300   1.2843   49.647   1.2514   49.241   1.3041 0.4058723 1.807408 
1 1 1   15   25    7 o   36.815   1.1608   13.529   0.8480   13.055   1.1225   14.158   1.2943   36.075   1.5558   37.554   1.7233 -1.479424 2.321683 
1 1 1   15   25    8 o   37.494   1.0827   14.104   0.8117   14.166   1.1369   14.039   1.1593   37.580   1.5126   37.408   1.5496 0.1716347 2.165468 
1 1 1   15   25    9 o   80.889   0.7372   65.533   1.1917   65.602   1.6546   65.459   1.7179   80.936   1.0222   80.843   1.0625 0.9281921E-01 1.474359 
1 1 1   15   25   10 o   13.401   2.5525   1.8880   0.7093   2.3109   1.0037   1.4661   1.0025   14.785   3.4534   12.018   3.7595 2.766557 5.104908 
1 1 1   15   25   11 o   46.260   0.8795   21.449   0.8137   21.250   1.1475   21.651   1.1541   46.043   1.2461   46.477   1.2416 -0.4332008 1.759050 
1 1 1   15   25   12 o   21.953   1.5702   4.8532   0.6887   4.5494   0.9606   5.1747   0.9880   21.244   2.2608   22.663   2.1797 -1.419378 3.140494 
1 1 1   15   25   13 o   36.849   1.0086   13.623   0.7431   13.627   1.0383   13.619   1.0640   36.855   1.4086   36.842   1.4440 0.1381302E-01 2.017223 
1 1 1   15   25   14 o   32.679   1.0666   10.718   0.6970   10.578   0.9757   10.863   0.9962   32.463   1.5028   32.895   1.5141 -0.4327545 2.133286 
1 1 1   15   25   15 o   26.516   1.2565   7.0705   0.6653   6.5496   0.9330   7.6092   0.9488   25.518   1.8282   27.514   1.7242 -1.995543 2.512979 
1 1 1   15   25   16 o   27.996   1.1741   7.8732   0.6570   7.7826   0.9124   7.9709   0.9469   27.830   1.6393   28.161   1.6812 -0.3312244 2.348126 
1 1 1   15   25   17 o   46.527   0.8004   21.699   0.7448   21.850   1.0564   21.550   1.0503   46.687   1.1313   46.366   1.1326 0.3215981 1.600830 
1 1 1   15   25   18 o   31.954   1.0119   10.232   0.6459   9.5700   0.8926   10.960   0.9358   30.870   1.4457   33.039   1.4163 -2.169014 2.023834 
1 1 1   15   25   19 o   46.261   0.7631   21.471   0.7054   22.498   0.9967   20.440   0.9985   47.374   1.0520   45.149   1.1058 2.224953 1.526237 
1 1 1   15   25   20 o   35.645   0.9254   12.802   0.6548   13.149   0.8811   12.373   0.9787   36.196   1.2171   35.093   1.3944 1.103249 1.850868 
1 1 1   15   25   21 o   56.534   0.6688   32.053   0.7558   32.963   1.0630   31.122   1.0748   57.349   0.9268   55.719   0.9645 1.629677 1.337615 
1 1 1   15   25   22 o   26.131   1.0308   6.8739   0.5381   6.4834   0.7603   7.2659   0.7617   25.382   1.4976   26.879   1.4168 -1.496828 2.061633 
1 1 1   15   25   23 o   26.812   0.9828   7.2359   0.5265   7.0793   0.7567   7.3828   0.7330   26.527   1.4263   27.098   1.3525 -0.5708561 1.965583 
1 1 1   15   25   24 o   62.764   0.5974   39.487   0.7498   39.008   1.0652   39.957   1.0557   62.386   0.8537   63.143   0.8359 -0.7570114 1.194841 
1 1 1   15   25   25 o   30.747   0.8229   9.5012   0.5058   9.3339   0.7222   9.6623   0.7087   30.479   1.1847   31.015   1.1424 -0.5366898 1.645837 
1 1 1   15   25   26 o   8.1220   2.1217   0.5481   0.4572   0.6078   0.6403   0.4861   0.6530   8.3093   2.9997   7.9348   3.0015 0.3744822 4.243487 
1 1 1   15   25   27 o   40.288   0.6468   16.283   0.5207   16.477   0.7554   16.108   0.7186   40.514   0.9323   40.063   0.8969 0.4503670 1.293655 
1 1 1   15   25   28 o   18.081   1.1392   3.3033   0.4115   3.5047   0.5980   3.1221   0.5671   18.604   1.6072   17.558   1.6149 1.045843 2.278416 
1 1 1   15   25   29 o   15.178   1.2899   2.3442   0.3915   2.3523   0.5603   2.3365   0.5472   15.201   1.8428   15.155   1.8053 0.4583645E-01 2.579767 
1 1 1   15   25   30 o   5.4957   1.7137  -0.1260   0.3680  -0.0943   0.5282  -0.1559   0.5129   5.6159   2.4617   5.3756   2.3849 0.2403412 3.427452 
1 1 1   15   25   31 o   20.800   0.8779   4.3740   0.3648   4.3223   0.5277   4.4214   0.5048   20.676   1.2760   20.924   1.2062 -0.2478752 1.755898 
1 1 1   15   25   32 o   19.949   0.8692   4.0256   0.3463   4.0145   0.5037   4.0357   0.4768   19.916   1.2645   19.982   1.1930 -0.6564331E-01 1.738479 
1 1 1   15   25   33 o   31.708   0.5767   10.120   0.3653   9.8388   0.5248   10.384   0.5087   31.275   0.8389   32.140   0.7914 -0.8648930 1.153336 
1 1 1   15   25   34 o   8.0095   1.6948   0.6855   0.2926   0.7300   0.4214   0.6441   0.4065   8.2334   2.4080   7.7856   2.3855 0.4478297 3.389592 
1 1 1   15   25   35 o   6.9515   1.6704   0.4837   0.2771   0.5055   0.4061   0.4647   0.3791   7.0819   2.4024   6.8210   2.3214 0.2609258 3.340705 
1 1 1   15   25   36 o   9.9970   1.2740   1.0253   0.2451   0.7379   0.3211   1.4265   0.3793   8.2377   1.9720   11.756   1.6133 -3.518664 2.547903 
1 1 1   15   25   37 o   22.230   0.7020   5.0520   0.3037   4.8103   0.4827   5.2105   0.3907   21.749   1.1096   22.711   0.8603 -0.9622383 1.404054 
1 1 1   15   25   38 o   7.6459   1.4202   0.6558   0.2247   0.8014   0.3013   0.4736   0.3371   8.5928   1.8101   6.6990   2.1889 1.893818 2.840358 
1 1 1   15   25   39 o   12.457   0.8440   1.5891   0.2092   1.5786   0.2813   1.6020   0.3128   12.426   1.1319   12.488   1.2523 -0.6133747E-01 1.688049 
1 1 1   15   25   40 o   5.6665   1.4414   0.2960   0.2173   0.4393   0.2962   0.1287   0.3199   6.3831   2.0496   4.9499   2.0271 1.433280 2.882730 
1 1 1   15   25   41 f   10.190   0.9678   1.0929   0.1947   1.1760   0.2625   0.9912   0.2903   10.664   1.2309   9.7152   1.4938 0.9490280 1.935650 
1 1 1   15   25   42 o   6.1399   1.3526   0.4214   0.1843   0.4516   0.2491   0.3850   0.2740   6.3390   1.8504   5.9408   1.9733 0.3982763 2.705181 
1 1 1   15   25   43 o   23.822   0.3610   5.7284   0.1684   5.7519   0.2174   5.6931   0.2662   23.904   0.4548   23.740   0.5607 0.1633720 0.7219384 
1 1 1   15   25   44 f   11.989   0.6601   1.4844   0.1582   1.5332   0.2228   1.4347   0.2246   12.196   0.9133   11.781   0.9534 0.4142885 1.320287 
1 1 1   15   25   45 o   6.1911   1.1577   0.4472   0.1498   0.5681   0.2084   0.3177   0.2156   7.0796   1.5155   5.3027   1.7505 1.776836 2.315420 
1 1 1   15   25   46 o   4.0912   1.0604   0.1592   0.1180   0.2297   0.1587   0.0722   0.1763   4.5614   1.5020   3.6211   1.4971 0.9402189 2.120707 
1 1 1   15   25   47 o   6.8872   0.8177   0.5219   0.1079   0.5523   0.1432   0.4819   0.1643   7.2313   0.9901   6.5431   1.3016 0.6881309 1.635396 
1 1 1   15   25   48 o   6.9603   0.7237   0.5192   0.0993   0.5320   0.1312   0.5021   0.1519   7.1013   0.9241   6.8192   1.1140 0.2820916 1.447384 
1 1 1   15   25   49 o   7.2923   0.6203   0.5559   0.0888   0.5297   0.1142   0.5961   0.1413   7.1090   0.8033   7.4756   0.9454 -0.3666539 1.240553 
1 1 1   15   25   50 o   9.9607   0.4238   1.0294   0.0833   1.0564   0.1102   0.9933   0.1272   10.142   0.5433   9.7791   0.6505 0.3633432 0.8475845 
1 1 1   15   25   51 o   3.9161   0.8953   0.1836   0.0795   0.1823   0.1049   0.1855   0.1218   3.9065   1.2147   3.9257   1.3156 -0.1920867E-01 1.790622 
1 1 1   15   25   52 o   3.6811   0.8754   0.1452   0.0792   0.0729   0.1033   0.2484   0.1235   2.9154   1.1679   4.4467   1.3044 -1.531284 1.750842 
1 1 1   15   25   53 o   3.9725   0.8253   0.1936   0.0733   0.2487   0.0989   0.1264   0.1092   4.5786   1.0935   3.3664   1.2364 1.212246 1.650584 
1 1 1   15   25   54 o   4.6714   0.7315   0.2576   0.0656   0.2716   0.0848   0.2368   0.1035   4.9141   0.8961   4.4288   1.1563 0.4853754 1.462912 
1 1 1   15   25   55 o   2.6101   0.7410   0.0518   0.0590   0.0419   0.0811   0.0630   0.0861   2.5030   1.0219   2.7173   1.0734 -0.2143419 1.482048 
1 1 1   15   25   56 o   2.1788   0.6953  -0.0235   0.0639  -0.0256   0.0861  -0.0210   0.0954   2.1116   0.9549   2.2461   1.0109 -0.1344910 1.390640 
1 1 1   15   25   57 o   3.0079   0.7169   0.0982   0.0518   0.1262   0.0751   0.0729   0.0714   3.3073   1.0282   2.7086   0.9992 0.5987232 1.433720 
1 1 1   15   25   58 o   4.8367   0.4694   0.2541   0.0428   0.3194   0.0601   0.1870   0.0609   5.5513   0.5410   4.1222   0.7673 1.429094 0.9387982 
1 1 1   15   25   59 o   3.5668   0.6316   0.1466   0.0447   0.1562   0.0579   0.1325   0.0702   3.7453   0.7972   3.3883   0.9800 0.3570096 1.263253 
1 1 1   15   25   60 o   4.4659   0.4943   0.2501   0.0367   0.3167   0.0457   0.1289   0.0617   5.5692   0.4103   3.3625   0.8994 2.206748 0.9886068 
1 1 1   15   25   61 o   4.4245   0.4658   0.2065   0.0412   0.2095   0.0574   0.2032   0.0592   4.4635   0.6425   4.3854   0.6746 0.7806730E-01 0.9315937 
1 1 1   15   26    0 o   22.072   1.6562   5.0558   1.0134   5.0558   1.0134   5.0558   1.0134   22.072   2.3423   22.072   2.3423 0.000000 0.000000 
1 1 1   15   26    1 o   28.105   1.4261   7.9099   0.7935   6.4555   1.0819   9.6026   1.1672   25.313   2.1371   30.898   1.8888 -5.584789 2.852190 
1 1 1   15   26    2 o   30.336   1.2465   9.2689   0.7547   8.7394   1.0797   9.7748   1.0554   29.481   1.8311   31.191   1.6918 -1.710182 2.493026 
1 1 1   15   26    3 o   66.821   0.8554   44.722   1.1417   44.045   1.5710   45.479   1.6621   66.290   1.1849   67.353   1.2339 -1.063828 1.710726 
1 1 1   15   26    4 o   23.871   1.6225   5.7350   0.7734   5.5230   1.0575   5.9786   1.1339   23.402   2.2595   24.341   2.3291 -0.9395008 3.245014 
1 1 1   15   26    5 o   56.012   0.8814   31.419   0.9867   30.513   1.3643   32.412   1.4288   55.167   1.2365   56.856   1.2565 -1.688694 1.762855 
1 1 1   15   26    6 o   40.074   1.0800   16.069   0.8641   14.922   1.1851   17.371   1.2626   38.551   1.5370   41.597   1.5176 -3.046116 2.160009 
1 1 1   15   26    7 o   30.837   1.3094   9.5094   0.8052   8.7176   1.0918   10.453   1.1921   29.438   1.8544   32.237   1.8490 -2.798237 2.618739 
1 1 1   15   26    8 o   55.939   0.8704   31.336   0.9726   30.661   1.3359   32.097   1.4186   55.301   1.2078   56.576   1.2537 -1.274937 1.740886 
1 1 1   15   26    9 o  103.731   0.7400  107.580   1.5325  104.150   2.0938  111.537   2.2490  101.958   1.0268  105.504   1.0659 -3.545792 1.479998 
1 1 1   15   26   10 o   29.237   1.1712   8.5397   0.6825   7.6651   0.9281   9.5696   1.0072   27.614   1.6804   30.859   1.6319 -3.244820 2.342395 
1 1 1   15   26   11 o   12.933   2.4037   1.7592   0.6314   1.5381   0.8642   2.0124   0.9247   12.101   3.4195   13.766   3.3791 -1.665691 4.807427 
1 1 1   15   26   12 o   22.742   1.4042   5.1890   0.6372   4.8285   0.8670   5.6125   0.9396   21.888   1.9806   23.597   1.9910 -1.709150 2.808314 
1 1 1   15   26   13 o   15.397   2.0537   2.4478   0.6188   2.1495   0.8524   2.7803   0.8999   14.250   3.0782   16.545   2.7195 -2.294660 4.107431 
1 1 1   15   26   14 f   36.568   0.9036   13.418   0.6607   13.287   0.9228   13.556   0.9464   36.386   1.2681   36.749   1.2876 -0.3635521 1.807183 
1 1 1   15   26   15 o   50.263   0.7246   25.332   0.7283   25.890   1.0288   24.771   1.0311   50.819   1.0122   49.706   1.0372 1.112766 1.449282 
1 1 1   15   26   16 o   45.674   0.7566   20.928   0.6909   21.527   0.9763   20.327   0.9778   46.331   1.0537   45.017   1.0860 1.313641 1.513163 
1 1 1   15   26   17 o   44.823   0.7446   20.166   0.6670   19.439   0.9486   20.877   0.9380   44.020   1.0775   45.626   1.0279 -1.606110 1.489123 
1 1 1   15   26   18 o   20.604   1.3222   4.2875   0.5448   4.2642   0.7641   4.3116   0.7770   20.548   1.8592   20.660   1.8804 -0.1114502 2.644310 
1 1 1   15   26   19 o   10.038   2.2482   1.0192   0.5099   0.8387   0.7173   1.2035   0.7249   9.3562   3.1929   10.719   3.1658 -1.362693 4.496320 
1 1 1   15   26   20 o   18.994   1.4163   3.6210   0.5344   3.3948   0.7081   3.9206   0.8147   18.319   1.9326   19.670   2.0710 -1.350842 2.832655 
1 1 1   15   26   21 o   21.946   1.1490   4.8516   0.5039   4.6380   0.6979   5.0843   0.7285   21.442   1.6273   22.451   1.6224 -1.008411 2.297915 
1 1 1   15   26   22 o   30.770   0.8659   9.4992   0.5318   9.8218   0.7826   9.2226   0.7248   31.250   1.2521   30.289   1.1964 0.9606438 1.731835 
1 1 1   15   26   23 o   39.909   0.6779   15.985   0.5406   16.051   0.7812   15.925   0.7490   39.984   0.9769   39.834   0.9401 0.1507034 1.355804 
1 1 1   15   26   24 o   22.830   0.9845   5.2592   0.4495   5.1375   0.6348   5.3814   0.6364   22.563   1.4068   23.097   1.3777 -0.5336876 1.969031 
1 1 1   15   26   25 o   29.384   0.7647   8.7052   0.4482   8.0503   0.6382   9.3428   0.6296   28.283   1.1282   30.485   1.0327 -2.201645 1.529462 
1 1 1   15   26   26 o   18.155   1.0927   3.3378   0.3967   3.3654   0.5673   3.3114   0.5549   18.227   1.5562   18.083   1.5344 0.1436062 2.185420 
1 1 1   15   26   27 o   5.7696   1.7398  -0.0268   0.3645  -0.2828   0.5250   0.2114   0.5064   5.1552   2.3416   6.3840   2.5738 -1.228801 3.479559 
1 1 1   15   26   28 o   16.982   1.0596   2.9297   0.3594   2.8751   0.5190   2.9800   0.4983   16.823   1.5425   17.142   1.4533 -0.3192596 2.119289 
1 1 1   15   26   29 o   7.4098   1.8276   0.5209   0.3388   0.3561   0.4957   0.6655   0.4643   6.8090   2.6035   8.0107   2.5656 -1.201696 3.655181 
1 1 1   15   26   30 o   25.719   0.6853   6.6581   0.3523   6.8792   0.5090   6.4549   0.4881   26.128   0.9741   25.311   0.9641 0.8166161 1.370536 
1 1 1   15   26   31 o   6.2179   1.6866   0.2770   0.3012   0.1135   0.4371   0.4247   0.4156   5.6645   2.3504   6.7713   2.4195 -1.106759 3.373152 
1 1 1   15   26   32 o   5.1307   1.5271  -0.0857   0.2950  -0.5009   0.4238   0.3044   0.4109   4.0403   1.9232   6.2211   2.3728 -2.180760 3.054261 
1 1 1   15   26   33 o   6.7944   1.6753   0.4460   0.2867   0.2769   0.4205   0.5929   0.3919   6.1249   2.3847   7.4638   2.3536 -1.338907 3.350564 
1 1 1   15   26   34 o   14.003   0.9949   2.0019   0.2778   2.1341   0.4127   1.8924   0.3756   14.417   1.4314   13.588   1.3820 0.8290005 1.989715 
1 1 1   15   26   35 o   37.847   0.4607   14.400   0.3473   14.529   0.5159   14.293   0.4696   37.993   0.6790   37.702   0.6228 0.2908096 0.9213467 
1 1 1   15   26   36 o   10.208   1.4765   1.1876   0.2819   0.9529   0.4725   1.3173   0.3513   9.1542   2.5077   11.262   1.5595 -2.108250 2.953063 
1 1 1   15   26   37 o   20.965   0.5446   4.4162   0.2261   4.2643   0.2975   4.6240   0.3480   20.554   0.7236   21.376   0.8140 -0.8226967 1.089134 
1 1 1   15   26   38 o   23.770   0.4647   5.7273   0.2198   6.1593   0.3043   5.2564   0.3177   24.724   0.6155   22.816   0.6963 1.908045 0.9293199 
1 1 1   15   26   39 f   18.475   0.5632   3.4783   0.2050   3.5559   0.2696   3.3719   0.3157   18.745   0.7190   18.205   0.8670 0.5402031 1.126318 
1 1 1   15   26   40 o   24.897   0.3702   6.2290   0.1828   6.1166   0.2421   6.3779   0.2786   24.648   0.4911   25.146   0.5540 -0.4980221 0.7403422 
1 1 1   15   26   41 o   15.490   0.4933   2.4604   0.1489   2.5498   0.1922   2.3263   0.2353   15.874   0.6055   15.105   0.7789 0.7695141 0.9865398 
1 1 1   15   26   42 o   6.1751   1.1355   0.4352   0.1415   0.4618   0.1894   0.4015   0.2129   6.4184   1.5009   5.9317   1.7043 0.4867144 2.270960 
1 1 1   15   26   43 o   6.1912   1.0950   0.4438   0.1360   0.4996   0.1830   0.3749   0.2031   6.6795   1.4131   5.7029   1.6731 0.9765873 2.190001 
1 1 1   15   26   44 o   12.305   0.5201   1.5378   0.1264   1.4526   0.1644   1.6610   0.1977   11.912   0.6901   12.698   0.7783 -0.7859316 1.040205 
1 1 1   15   26   45 o   4.3685   1.1153   0.2020   0.1249   0.2210   0.1634   0.1753   0.1939   4.4734   1.5238   4.2637   1.6289 0.2096820 2.230536 
1 1 1   15   26   46 o   11.519   0.4812   1.3455   0.1094   1.2498   0.1416   1.4870   0.1722   11.037   0.6414   12.001   0.7175 -0.9636431 0.9624065 
1 1 1   15   26   47 o   6.2282   0.9122   0.4449   0.1100   0.3774   0.1521   0.5191   0.1594   5.6811   1.3554   6.7753   1.2211 -1.094189 1.824334 
1 1 1   15   26   48 o   3.7066   0.9660   0.1288   0.1004   0.0344   0.1398   0.2295   0.1444   3.0301   1.2962   4.3830   1.4326 -1.352841 1.931942 
1 1 1   15   26   49 o   3.2249   0.8804   0.0956   0.0838   0.1441   0.1125   0.0354   0.1255   3.5736   1.2608   2.8762   1.2291 0.6974039 1.760747 
1 1 1   15   26   50 o   2.4490   0.7750  -0.0223   0.0783  -0.0639   0.1049   0.0301   0.1177   2.1541   1.0028   2.7439   1.1820 -0.5897222 1.550066 
1 1 1   15   26   51 o   2.9226   0.8164   0.0760   0.0711   0.0965   0.0967   0.0518   0.1051   3.0658   1.1562   2.7795   1.1529 0.2862937 1.632772 
1 1 1   15   26   52 o   6.6331   0.4776   0.4729   0.0621   0.5359   0.0844   0.3982   0.0918   7.1673   0.5884   6.0989   0.7524 1.068365 0.9551743 
1 1 1   15   26   53 o   5.8032   0.5207   0.3596   0.0604   0.3703   0.0855   0.3490   0.0854   5.8946   0.7253   5.7118   0.7473 0.1828222 1.041409 
1 1 1   15   26   54 o   4.0821   0.6995   0.1939   0.0569   0.2278   0.0806   0.1601   0.0805   4.4714   0.9315   3.6928   1.0438 0.7786012 1.398991 
1 1 1   15   26   55 o   4.5909   0.5965   0.2285   0.0532   0.1879   0.0707   0.2817   0.0809   4.0702   0.8925   5.1116   0.7917 -1.041461 1.193063 
1 1 1   15   26   56 o   3.4774   0.7124   0.1459   0.0529   0.1672   0.0649   0.1036   0.0915   3.8482   0.8642   3.1066   1.1329 0.7415464 1.424892 
1 1 1   15   26   57 o   4.6260   0.5117   0.2317   0.0456   0.2768   0.0650   0.1881   0.0639   5.1346   0.6329   4.1175   0.8043 1.017180 1.023448 
1 1 1   15   26   58 f   2.2244   0.6457   0.0283   0.0460   0.0250   0.0680   0.0312   0.0624   2.2298   0.9262   2.2189   0.8999 0.1093245E-01 1.291382 
1 1 1   15   26   59 o   3.6429   0.6057   0.1539   0.0428   0.1291   0.0692   0.1692   0.0545   3.3483   0.9751   3.9375   0.7187 -0.5892103 1.211380 
1 1 1   15   26   60 o   2.0533   0.6110   0.0151   0.0428   0.0230   0.0590   0.0062   0.0621   2.1040   0.8674   2.0026   0.8607 0.1014154 1.221964 
1 1 1   15   27    0 o   22.780   1.4400   5.3355   0.9138   5.3355   0.9138   5.3355   0.9138   22.780   2.0365   22.780   2.0365 0.000000 0.000000 
1 1 1   15   27    1 o   59.947   0.7380   36.043   0.8834   35.607   1.2821   36.437   1.2189   59.597   1.0756   60.296   1.0107 -0.6996689 1.476017 
1 1 1   15   27    2 o   41.080   0.9872   17.107   0.7973   17.925   1.0508   15.997   1.2239   42.267   1.2431   39.894   1.5340 2.373421 1.974429 
1 1 1   15   27    3 o   45.148   0.8469   20.403   0.7622   19.926   1.0315   20.977   1.1312   44.573   1.1571   45.724   1.2370 -1.150368 1.693799 
1 1 1   15   27    4 o   66.173   0.6837   43.882   0.9048   44.103   1.2773   43.659   1.2820   66.341   0.9626   66.005   0.9712 0.3364792 1.367414 
1 1 1   15   27    5 o   22.183   1.4708   4.9695   0.6525   4.9767   0.9224   4.9622   0.9232   22.199   2.0776   22.166   2.0824 0.3290939E-01 2.941587 
1 1 1   15   27    6 o   22.523   1.4606   5.1494   0.6546   4.7123   0.9454   5.5519   0.9072   21.587   2.1898   23.460   1.9335 -1.873064 2.921209 
1 1 1   15   27    7 o   45.136   0.8253   20.447   0.7447   19.834   1.0559   21.054   1.0503   44.460   1.1875   45.812   1.1464 -1.351768 1.650532 
1 1 1   15   27    8 o   22.636   1.4295   5.1972   0.6445   4.8212   0.9308   5.5435   0.8932   21.834   2.1316   23.439   1.9054 -1.604893 2.859084 
1 1 1   15   27    9 f   50.540   0.7671   25.612   0.7747   25.433   1.0709   25.808   1.1220   50.358   1.0633   50.722   1.1060 -0.3640518 1.534245 
1 1 1   15   27   10 o   32.440   1.1130   10.597   0.7199   10.640   0.9818   10.547   1.0589   32.520   1.5095   32.360   1.6361 0.1593437 2.226055 
1 1 1   15   27   11 o   34.187   1.0522   11.843   0.7139   12.713   0.9758   10.841   1.0471   35.563   1.3719   32.810   1.5957 2.752769 2.104360 
1 1 1   15   27   12 o   27.408   1.2297   7.5827   0.6703   7.6349   0.9036   7.5187   0.9997   27.526   1.6413   27.290   1.8316 0.2358437 2.459398 
1 1 1   15   27   13 o   15.057   2.1590   2.3833   0.6249   2.1695   0.8327   2.6588   0.9455   14.282   3.0095   15.832   3.0966 -1.549892 4.318095 
1 1 1   15   27   14 o   13.057   2.1248   1.8172   0.5437   1.7546   0.7594   1.8830   0.7787   12.824   3.0094   13.289   3.0005 -0.4658213 4.249614 
1 1 1   15   27   15 o   27.324   1.0198   7.4881   0.5563   6.9936   0.7617   8.0535   0.8145   26.360   1.4449   28.287   1.4396 -1.927809 2.039653 
1 1 1   15   27   16 o   16.481   1.5493   2.7516   0.5064   2.2925   0.6961   3.2675   0.7380   15.010   2.3187   17.953   2.0553 -2.943015 3.098543 
1 1 1   15   27   17 o   33.711   0.8418   11.421   0.5675   11.177   0.8012   11.667   0.8040   33.347   1.2013   34.074   1.1797 -0.7271957 1.683699 
1 1 1   15   27   18 o   11.443   2.0791   1.4071   0.4815   1.6056   0.6733   1.1993   0.6887   12.254   2.8062   10.632   3.0685 1.622369 4.158219 
1 1 1   15   27   19 o   10.030   2.1319   1.0579   0.4628   1.1486   0.6580   0.9690   0.6511   10.393   2.9992   9.6678   3.0308 0.7252378 4.263848 
1 1 1   15   27   20 o   27.068   0.9270   7.3711   0.4998   7.2377   0.6744   7.5337   0.7443   26.805   1.2581   27.331   1.3617 -0.5255146 1.853919 
1 1 1   15   27   21 o   17.640   1.2357   3.1539   0.4355   2.9679   0.6043   3.3549   0.6282   17.097   1.7674   18.183   1.7275 -1.086548 2.471436 
1 1 1   15   27   22 o   23.258   0.9826   5.4607   0.4555   5.5063   0.6738   5.4223   0.6182   23.339   1.4435   23.178   1.3335 0.1603966 1.965143 
1 1 1   15   27   23 o   25.010   0.8353   6.3062   0.4177   6.4021   0.5867   6.2076   0.5949   25.206   1.1637   24.814   1.1986 0.3915958 1.670632 
1 1 1   15   27   24 f   18.078   1.0860   3.3187   0.3924   3.3936   0.5486   3.2403   0.5615   18.293   1.4993   17.863   1.5716 0.4300842 2.172072 
1 1 1   15   27   25 o   10.968   1.6939   1.3016   0.3622   1.0660   0.5122   1.5372   0.5123   9.9155   2.5644   12.021   2.2138 -2.105775 3.387786 
1 1 1   15   27   26 o   34.540   0.5887   11.983   0.4064   12.227   0.5878   11.760   0.5625   34.873   0.8427   34.206   0.8222 0.6677017 1.177353 
1 1 1   15   27   27 o   24.331   0.7273   5.9582   0.3535   6.3164   0.5135   5.6355   0.4874   25.025   1.0260   23.636   1.0311 1.388384 1.454644 
1 1 1   15   27   28 o   8.5243   1.7163   0.7872   0.3114   0.6175   0.4487   0.9447   0.4324   7.7286   2.5254   9.3200   2.3249 -1.591467 3.432580 
1 1 1   15   27   29 o   18.650   0.8623   3.5311   0.3207   3.4972   0.4703   3.5606   0.4384   18.556   1.2674   18.745   1.1695 -0.1889973 1.724569 
1 1 1   15   27   30 o   27.628   0.6090   7.6930   0.3362   7.7615   0.4869   7.6306   0.4647   27.741   0.8776   27.515   0.8445 0.2262497 1.217931 
1 1 1   15   27   31 o   14.895   0.9659   2.2636   0.2862   2.6101   0.4169   1.9550   0.3935   15.985   1.3041   13.806   1.4251 2.178966 1.931743 
1 1 1   15   27   32 o   25.955   0.6323   6.8419   0.3257   6.5300   0.4852   7.0977   0.4393   25.394   0.9554   26.516   0.8285 -1.121778 1.264534 
1 1 1   15   27   33 o   9.0402   1.5241   0.9025   0.2715   0.9651   0.4003   0.8491   0.3695   9.3250   2.1825   8.7555   2.1278 0.5695324 3.048130 
1 1 1   15   27   34 o   8.8798   1.4097   0.8800   0.2501   0.6550   0.3719   1.0656   0.3378   7.6732   2.2680   10.086   1.6747 -2.413109 2.819329 
1 1 1   15   27   35 o   11.137   1.2418   1.4434   0.2445   0.9791   0.3990   1.7227   0.3095   9.3211   2.1774   12.952   1.1948 -3.630839 2.483678 
1 1 1   15   27   36 o   14.054   0.7229   2.0361   0.2010   1.7361   0.2881   2.3208   0.2807   13.010   1.1073   15.098   0.9295 -2.087895 1.445700 
1 1 1   15   27   37 o   10.953   0.8634   1.2430   0.1890   1.2663   0.2722   1.2212   0.2627   11.049   1.2319   10.857   1.2100 0.1916971 1.726756 
1 1 1   15   27   38 o   7.7919   1.1391   0.6911   0.1681   0.7658   0.2122   0.5652   0.2756   8.5599   1.2395   7.0239   1.9115 1.536000 2.278179 
1 1 1   15   27   39 o   8.4258   0.9638   0.7950   0.1513   0.9978   0.2058   0.5568   0.2230   9.8118   1.0489   7.0398   1.6172 2.772040 1.927525 
1 1 1   15   27   40 o   12.991   0.5583   1.7278   0.1437   1.7289   0.1910   1.7263   0.2183   13.017   0.7335   12.966   0.8420 0.5100822E-01 1.116698 
1 1 1   15   27   41 o   3.6435   1.0844   0.0423   0.1346  -0.0075   0.1797   0.1061   0.2032   3.2896   1.4390   3.9973   1.6227 -0.7077739 2.168831 
1 1 1   15   27   42 o   4.1753   1.0171   0.1102   0.1228  -0.0925   0.1657   0.3569   0.1828   2.8056   1.2879   5.5449   1.5746 -2.739327 2.034238 
1 1 1   15   27   43 o   3.2322   0.9935   0.0100   0.1190   0.0199   0.1586  -0.0027   0.1801   3.1948   1.3741   3.2696   1.4352 -0.7476425E-01 1.986938 
1 1 1   15   27   44 o   4.2269   1.0296   0.1967   0.1065   0.2284   0.1429   0.1571   0.1596   4.4747   1.4226   3.9792   1.4890 0.4954462 2.059289 
1 1 1   15   27   45 o   7.7360   0.6496   0.6265   0.0996   0.5777   0.1308   0.6938   0.1537   7.3980   0.8842   8.0739   0.9518 -0.6758962 1.299114 
1 1 1   15   27   46 o   6.6558   0.7299   0.4804   0.0969   0.4434   0.1314   0.5246   0.1434   6.3772   1.0305   6.9344   1.0341 -0.5572605 1.459882 
1 1 1   15   27   47 o   4.2545   0.9523   0.2177   0.0907   0.1905   0.1227   0.2507   0.1348   3.9989   1.3205   4.5102   1.3724 -0.5113087 1.904503 
1 1 1   15   27   48 o   4.8680   0.8552   0.2862   0.0832   0.2403   0.1129   0.3406   0.1230   4.4199   1.2317   5.3161   1.1868 -0.8961830 1.710403 
1 1 1   15   27   49 f   2.7562   0.8342   0.0254   0.0844   0.0791   0.1179  -0.0310   0.1208   3.0484   1.2365   2.4639   1.1202 0.5844395 1.668458 
1 1 1   15   27   50 o   7.7889   0.4788   0.6413   0.0744   0.5799   0.1039   0.7057   0.1064   7.3903   0.7032   8.1875   0.6500 -0.7971506 0.9576138 
1 1 1   15   27   51 o   5.9589   0.5552   0.3817   0.0661   0.3955   0.0967   0.3695   0.0904   6.0524   0.7992   5.8654   0.7710 0.1869974 1.110454 
1 1 1   15   27   52 o   6.6990   0.4509   0.4727   0.0602   0.4484   0.0870   0.4951   0.0834   6.5176   0.6674   6.8804   0.6064 -0.3627830 0.9017235 
1 1 1   15   27   53 o   2.2350   0.6863  -0.0003   0.0582   0.0336   0.0827  -0.0333   0.0818   2.4549   1.0208   2.0152   0.9177 0.4396820 1.372650 
1 1 1   15   27   54 o   3.6405   0.6799   0.1556   0.0507   0.1773   0.0675   0.1274   0.0768   3.9603   0.8751   3.3208   1.0407 0.6395068 1.359751 
1 1 1   15   27   55 o   4.0953   0.5946   0.1877   0.0470   0.1827   0.0658   0.1928   0.0673   4.0378   0.8421   4.1528   0.8397 -0.1149797 1.189194 
1 1 1   15   27   56 o   3.5810   0.6189   0.1455   0.0440   0.1387   0.0625   0.1523   0.0620   3.4900   0.8919   3.6720   0.8584 -0.1819465 1.237829 
1 1 1   15   27   57 o   6.6810   0.2905   0.4570   0.0386   0.4435   0.0574   0.4682   0.0520   6.5818   0.4363   6.7803   0.3837 -0.1985264 0.5810027 
1 1 1   15   27   58 o   3.1781   0.6064   0.1124   0.0382   0.1093   0.0472   0.1184   0.0649   3.1363   0.7594   3.2200   0.9457 -0.8373308E-01 1.212893 
1 1 1   15   28    0 o   37.860   0.8448   14.407   0.9027   14.407   0.9027   14.407   0.9027   37.860   1.1947   37.860   1.1947 0.000000 0.000000 
1 1 1   15   28    1 o   27.773   1.1264   7.8018   0.6190   7.9938   0.8236   7.5526   0.9383   28.184   1.4612   27.362   1.7146 0.8213959 2.252718 
1 1 1   15   28    2 o   27.730   1.0734   7.7465   0.5949   7.5942   0.8513   7.8919   0.8317   27.459   1.5501   28.000   1.4852 -0.5413589 2.146736 
1 1 1   15   28    3 o   22.326   1.3026   5.0034   0.5794   4.6867   0.7782   5.3970   0.8677   21.543   1.8062   23.109   1.8774 -1.565926 2.605212 
1 1 1   15   28    4 o   46.976   0.7185   22.141   0.6749   22.740   0.9545   21.542   0.9544   47.614   1.0023   46.339   1.0298 1.274731 1.437026 
1 1 1   15   28    5 o   60.167   0.6667   36.204   0.7982   35.412   1.0705   37.196   1.1978   59.434   0.9006   60.899   0.9834 -1.464455 1.333493 
1 1 1   15   28    6 o   14.803   1.8197   2.2891   0.5216   2.6695   0.7368   1.9069   0.7386   16.209   2.2728   13.397   2.8426 2.812228 3.639470 
1 1 1   15   28    7 o   37.273   0.7944   13.951   0.5920   14.320   0.8372   13.581   0.8373   37.769   1.1083   36.777   1.1383 0.9923477 1.588761 
1 1 1   15   28    8 o   35.446   0.8034   12.593   0.5690   11.929   0.7864   13.323   0.8243   34.466   1.1408   36.425   1.1315 -1.959511 1.606718 
1 1 1   15   28    9 o   42.318   0.7204   17.968   0.6096   17.868   0.8524   18.072   0.8722   42.200   1.0100   42.437   1.0277 -0.2371407 1.440882 
1 1 1   15   28   10 o   19.592   1.3573   3.8863   0.5318   3.9685   0.7588   3.8070   0.7454   19.796   1.9166   19.388   1.9224 0.4078751 2.714554 
1 1 1   15   28   11 o   46.312   0.7031   21.532   0.6510   21.106   0.9255   21.948   0.9159   45.857   1.0092   46.768   0.9792 -0.9108238 1.406146 
1 1 1   15   28   12 o   34.320   0.8351   11.841   0.5731   12.134   0.8148   11.554   0.8063   34.742   1.1726   33.898   1.1893 0.8432808 1.670163 
1 1 1   15   28   13 o   27.969   0.9678   7.8783   0.5410   8.0137   0.7824   7.7542   0.7489   28.196   1.3874   27.742   1.3497 0.4543743 1.935566 
1 1 1   15   28   14 o   14.081   1.7972   2.0557   0.4943   1.8435   0.6695   2.3101   0.7329   13.161   2.6366   15.002   2.4428 -1.841419 3.594313 
1 1 1   15   28   15 o   7.3314   2.1630   0.1089   0.5317  -0.1348   0.7192   0.4026   0.7896   6.5309   2.8676   8.1319   3.2391 -1.601003 4.326022 
1 1 1   15   28   16 o   36.996   0.8035   13.758   0.5924   13.591   0.8029   13.958   0.8778   36.758   1.0921   37.233   1.1787 -0.4746742 1.606932 
1 1 1   15   28   17 o   22.065   1.1792   4.8959   0.5180   4.3605   0.6982   5.5517   0.7727   20.731   1.6839   23.399   1.6511 -2.667522 2.358301 
1 1 1   15   28   18 o   29.652   0.8668   8.8654   0.5138   8.8983   0.7156   8.8304   0.7382   29.713   1.2041   29.591   1.2472 0.1219673 1.733654 
1 1 1   15   28   19 o   16.768   1.2485   2.8572   0.4176   2.5820   0.5780   3.1577   0.6040   15.916   1.8157   17.619   1.7140 -1.703303 2.496909 
1 1 1   15   28   20 o   9.0982   2.0207   0.8702   0.4078   0.8923   0.5421   0.8414   0.6191   9.1575   2.7448   9.0390   2.9664 0.1184530 4.041435 
1 1 1   15   28   21 o   8.9453   1.8944   0.8385   0.3813   1.1562   0.5356   0.5118   0.5431   10.318   2.5959   7.5727   2.7597 2.745059 3.788749 
1 1 1   15   28   22 o   14.690   1.2872   2.2052   0.3776   2.3693   0.5498   2.0586   0.5196   15.208   1.8074   14.171   1.8333 1.036932 2.574406 
1 1 1   15   28   23 o   7.3538   1.8660   0.4986   0.3509   0.5839   0.4883   0.4075   0.5046   7.6832   2.6344   7.0243   2.6436 0.6588521 3.732096 
1 1 1   15   28   24 o   26.855   0.6853   7.2547   0.3677   6.8672   0.5074   7.6835   0.5337   26.100   0.9719   27.609   0.9664 -1.508884 1.370649 
1 1 1   15   28   25 o   23.499   0.7860   5.5860   0.3693   5.6885   0.5204   5.4820   0.5242   23.719   1.0970   23.278   1.1259 0.4411793 1.571936 
1 1 1   15   28   26 o   12.161   1.3445   1.5598   0.3170   1.3597   0.4498   1.7572   0.4467   11.258   2.0757   13.064   1.7096 -1.805307 2.689044 
1 1 1   15   28   27 o   14.030   1.0943   2.0193   0.3057   2.2901   0.4418   1.7707   0.4233   14.948   1.4778   13.113   1.6142 1.834908 2.188503 
1 1 1   15   28   28 o   14.771   1.0696   2.2668   0.3116   2.0905   0.4697   2.4055   0.4165   14.213   1.6523   15.330   1.3585 -1.117387 2.139115 
1 1 1   15   28   29 o   29.165   0.5758   8.5905   0.3343   8.5158   0.4961   8.6527   0.4524   29.036   0.8544   29.295   0.7721 -0.2592640 1.151573 
1 1 1   15   28   30 o   10.540   1.3908   1.2072   0.2822   1.1999   0.4100   1.2137   0.3889   10.487   2.0271   10.594   1.9048 -0.1066952 2.781651 
1 1 1   15   28   31 o   7.9703   1.5475   0.7038   0.2524   0.7491   0.3839   0.6693   0.3350   8.1757   2.2692   7.7648   2.1048 0.4109578 3.095014 
1 1 1   15   28   32 o   10.209   1.0721   1.0844   0.2182   1.2111   0.3153   0.9680   0.3022   10.795   1.4604   9.6227   1.5701 1.172583 2.144299 
1 1 1   15   28   33 f   10.747   0.9786   1.1961   0.2099   1.3055   0.3051   1.0978   0.2893   11.219   1.3597   10.274   1.4079 0.9445200 1.957296 
1 1 1   15   28   34 o   10.468   0.9476   1.1380   0.1981   1.1958   0.2891   1.0869   0.2721   10.715   1.3488   10.221   1.3312 0.4944344 1.895143 
1 1 1   15   28   35 o   8.4681   1.1342   0.7859   0.1849   0.8216   0.2686   0.7538   0.2549   8.6502   1.6125   8.2859   1.5954 0.3643675 2.268361 
1 1 1   15   28   36 o   4.1272   1.2291   0.0607   0.1731   0.0410   0.2490   0.0791   0.2409   4.0726   1.7356   4.1818   1.7406 -0.1091189 2.458103 
1 1 1   15   28   37 o   6.7231   1.2007   0.5201   0.1641   0.3980   0.2364   0.6335   0.2279   5.9171   1.8208   7.5291   1.5657 -1.611936 2.401357 
1 1 1   15   28   38 o   16.656   0.4742   2.8198   0.1578   2.9051   0.2299   2.7437   0.2170   16.889   0.6805   16.422   0.6606 0.4673557 0.9484165 
1 1 1   15   28   39 o   8.1158   0.8634   0.7316   0.1316   0.8521   0.1765   0.5803   0.1977   9.0367   0.9764   7.1949   1.4244 1.841742 1.726880 
1 1 1   15   28   40 o   13.963   0.4736   1.9936   0.1321   1.9758   0.1817   2.0136   0.1923   13.905   0.6534   14.022   0.6857 -0.1170349 0.9471691 
1 1 1   15   28   41 o   3.1629   0.9784  -0.0012   0.1173  -0.0148   0.1598   0.0148   0.1728   3.0420   1.3427   3.2838   1.4235 -0.2418730 1.956880 
1 1 1   15   28   42 o   2.6296   0.8665  -0.1146   0.1116  -0.1323   0.1512  -0.0934   0.1655   2.4926   1.1717   2.7665   1.2768 -0.2739053 1.732972 
1 1 1   15   28   43 o   3.3163   0.9759   0.0620   0.1070   0.0487   0.1478   0.0767   0.1552   3.2113   1.3513   3.4213   1.4083 -0.2100332 1.951802 
1 1 1   15   28   44 o   3.5935   0.9625   0.1277   0.0966   0.1614   0.1314   0.0881   0.1426   3.8256   1.3609   3.3613   1.3613 0.4643731 1.924902 
1 1 1   15   28   45 o   3.0009   0.8870   0.0485   0.0894   0.0112   0.1206   0.0939   0.1331   2.7093   1.1821   3.2924   1.3227 -0.5830481 1.773930 
1 1 1   15   28   46 o   8.2861   0.4987   0.7485   0.0798   0.8432   0.1051   0.6197   0.1225   8.9973   0.5838   7.5750   0.8087 1.422340 0.9974108 
1 1 1   15   28   47 o   2.8006   0.8310   0.0481   0.0785   0.0518   0.1072   0.0437   0.1154   2.7956   1.1623   2.8056   1.1880 -0.1000094E-01 1.661993 
1 1 1   15   28   48 f   9.8398   0.4164   1.0037   0.0817   0.9071   0.1108   1.1186   0.1208   9.3207   0.5945   10.359   0.5832 -1.038131 0.8328372 
1 1 1   15   28   49 o   5.6985   0.5996   0.3538   0.0683   0.3532   0.0944   0.3545   0.0988   5.7043   0.8272   5.6927   0.8682 0.1168108E-01 1.199221 
1 1 1   15   28   50 o   2.9636   0.7938   0.0851   0.0663   0.1180   0.0912   0.0482   0.0966   3.2402   1.1356   2.6871   1.1094 0.5531542 1.587617 
1 1 1   15   28   51 o   4.7041   0.6638   0.2506   0.0602   0.2173   0.0824   0.2889   0.0882   4.3416   0.9731   5.0665   0.9031 -0.7249084 1.327570 
1 1 1   15   28   52 o   3.4311   0.7521   0.1345   0.0584   0.0961   0.0805   0.1770   0.0847   2.9902   1.0654   3.8719   1.0619 -0.8817871 1.504217 
1 1 1   15   28   53 o   2.2943   0.6958   0.0131   0.0576  -0.0088   0.0868   0.0304   0.0771   2.2151   0.9821   2.3736   0.9860 -0.1584778 1.391629 
1 1 1   15   28   54 o   3.7538   0.5827   0.1564   0.0438   0.1109   0.0612   0.2042   0.0628   3.1266   0.9191   4.3809   0.7165 -1.254279 1.165401 
1 1 1   15   28   55 f   5.3394   0.3639   0.2963   0.0386   0.3310   0.0539   0.2600   0.0552   5.6736   0.4751   5.0052   0.5514 0.6684766 0.7278277 
1 1 1   15   28   56 o   4.2106   0.4419   0.1860   0.0371   0.1663   0.0518   0.2066   0.0531   3.9737   0.6521   4.4475   0.5965 -0.4737308 0.8837803 
1 1 1   15   28   57 o   2.9886   0.6195   0.1067   0.0419   0.0464   0.0732   0.1361   0.0512   2.4690   0.9855   3.5082   0.7510 -1.039145 1.239053 
1 1 1   15   29    0 o   40.359   0.8232   16.377   0.9380   16.377   0.9380   16.377   0.9380   40.359   1.1642   40.359   1.1642 0.000000 0.000000 
1 1 1   15   29    1 o   10.049   2.1478   1.0550   0.4724   0.8589   0.6609   1.2598   0.6754   9.2562   3.0647   10.842   3.0100 -1.585893 4.295695 
1 1 1   15   29    2 o   23.177   1.0804   5.4254   0.5003   5.7441   0.7142   5.1181   0.7012   23.850   1.4972   22.504   1.5579 1.346188 2.160716 
1 1 1   15   29    3 o   15.851   1.5012   2.5652   0.4749   2.6054   0.6538   2.5203   0.6909   15.994   2.0438   15.708   2.1993 0.2859421 3.002358 
1 1 1   15   29    4 o   32.770   0.7991   10.800   0.5237   10.676   0.7372   10.927   0.7442   32.580   1.1314   32.961   1.1289 -0.3809891 1.598271 
1 1 1   15   29    5 o   11.668   2.0045   1.4696   0.4677   1.7800   0.6613   1.1590   0.6615   12.914   2.6514   10.422   3.0070 2.492490 4.008996 
1 1 1   15   29    6 o   46.405   0.6647   21.612   0.6145   21.505   0.8320   21.741   0.9114   46.286   0.8988   46.523   0.9795 -0.2370338 1.329389 
1 1 1   15   29    7 f   26.665   0.9258   7.1720   0.4935   7.3758   0.6940   6.9635   0.7018   27.052   1.2827   26.277   1.3354 0.7755508 1.851658 
1 1 1   15   29    8 o   23.197   1.0205   5.4413   0.4693   4.5410   0.6520   6.4091   0.6760   21.188   1.5387   25.206   1.3409 -4.018175 2.040959 
1 1 1   15   29    9 o   17.360   1.2929   3.0874   0.4449   3.4770   0.6209   2.6761   0.6379   18.517   1.6767   16.203   1.9685 2.314430 2.585792 
1 1 1   15   29   10 o   39.257   0.6653   15.480   0.5224   15.424   0.7358   15.538   0.7417   39.184   0.9389   39.329   0.9429 -0.1443062 1.330636 
1 1 1   15   29   11 o   27.362   0.8426   7.5448   0.4609   7.6004   0.6434   7.4863   0.6605   27.469   1.1710   27.255   1.2118 0.2139301 1.685161 
1 1 1   15   29   12 o   32.418   0.7249   10.575   0.4694   10.683   0.6500   10.459   0.6786   32.595   0.9971   32.242   1.0523 0.3537827 1.449701 
1 1 1   15   29   13 o   36.668   0.6759   13.511   0.4945   13.427   0.6757   13.607   0.7257   36.552   0.9242   36.785   0.9864 -0.2328186 1.351743 
1 1 1   15   29   14 o   26.371   0.8159   7.0035   0.4301   6.7339   0.5975   7.2934   0.6196   25.844   1.1559   26.897   1.1519 -1.052879 1.631839 
1 1 1   15   29   15 o   11.617   1.8151   1.4589   0.4105   1.4480   0.5908   1.4691   0.5708   11.563   2.6156   11.671   2.5173 -0.1074238 3.630146 
1 1 1   15   29   16 o   13.299   1.5668   1.8475   0.4041   2.1866   0.5903   1.5483   0.5545   14.581   2.0241   12.016   2.3922 2.564748 3.133622 
1 1 1   15   29   17 o   9.9938   1.9068   1.0692   0.3949   1.3735   0.5832   0.8115   0.5367   11.224   2.6396   8.7637   2.7526 2.460286 3.813652 
1 1 1   15   29   18 o   19.067   1.0434   3.6949   0.3974   3.9536   0.5696   3.4493   0.5548   19.724   1.4438   18.411   1.5067 1.313927 2.086792 
1 1 1   15   29   19 o   7.3676   1.8928   0.4560   0.3665   0.2516   0.4927   0.7091   0.5483   6.4106   2.5570   8.3247   2.7915 -1.914051 3.785599 
1 1 1   15   29   20 o   25.052   0.9313   6.2669   0.4563   5.9025   0.5802   6.8582   0.7390   24.144   1.2014   25.961   1.4233 -1.816608 1.862560 
1 1 1   15   29   21 o   10.211   2.0044   1.1575   0.4246   1.2430   0.5928   1.0675   0.6086   10.584   2.7689   9.8387   2.8989 0.7449694 4.008809 
1 1 1   15   29   22 o   18.257   1.1219   3.4306   0.4074   3.5744   0.5554   3.2633   0.5993   18.700   1.4851   17.813   1.6820 0.8868160 2.243809 
1 1 1   15   29   23 o   5.6818   1.7035   0.0321   0.3450   0.2394   0.4751  -0.1992   0.5018   6.2334   2.5014   5.1302   2.3133 1.103182 3.407058 
1 1 1   15   29   24 o   12.756   1.4959   1.7458   0.3672   1.3826   0.5108   2.1344   0.5283   11.199   2.3549   14.313   1.8455 -3.114184 2.991879 
1 1 1   15   29   25 o   6.2978   1.7293   0.2974   0.3149   0.4121   0.4493   0.1866   0.4415   6.7380   2.5027   5.8577   2.3871 0.8802094 3.458564 
1 1 1   15   29   26 o   8.1235   1.7341   0.7241   0.3077   0.5965   0.4275   0.8614   0.4433   7.4765   2.4649   8.7705   2.4399 -1.294002 3.468200 
1 1 1   15   29   27 o   16.380   0.8862   2.7696   0.2878   2.5126   0.4223   2.9923   0.3931   15.634   1.3507   17.126   1.1477 -1.492074 1.772487 
1 1 1   15   29   28 o   6.9922   1.5290   0.5289   0.2370   0.6204   0.3421   0.4445   0.3286   7.4817   2.1635   6.5028   2.1612 0.9789295 3.058052 
1 1 1   15   29   29 o   26.760   0.4819   7.2140   0.2577   7.4434   0.3731   7.0046   0.3565   27.164   0.6867   26.355   0.6763 0.8094749 0.9638250 
1 1 1   15   29   30 o   4.5171   1.3274   0.0071   0.2113   0.2474   0.3057  -0.2128   0.2925   5.3914   2.0496   3.6427   1.6874 1.748751 2.654832 
1 1 1   15   29   31 o   23.177   0.4847   5.4373   0.2241   5.2854   0.3259   5.5735   0.3087   22.860   0.7128   23.495   0.6569 -0.6345806 0.9693847 
1 1 1   15   29   32 o   19.329   0.5270   3.7836   0.2034   3.9025   0.2979   3.6800   0.2783   19.607   0.7598   19.051   0.7304 0.5562649 1.053962 
1 1 1   15   29   33 o   11.673   0.8011   1.4479   0.1819   1.1207   0.2648   1.7407   0.2505   10.334   1.2810   13.013   0.9623 -2.679240 1.602196 
1 1 1   15   29   34 o   6.5631   1.2766   0.4759   0.1757   0.6594   0.2681   0.3378   0.2325   7.5894   1.7928   5.5368   1.8180 2.052578 2.553241 
1 1 1   15   29   35 o   3.8739   1.1783   0.0052   0.1669   0.1186   0.2485  -0.0879   0.2252   4.3603   1.7861   3.3875   1.5373 0.9727576 2.356629 
1 1 1   15   29   36 o   13.323   0.6092   1.8354   0.1615   1.7860   0.2385   1.8773   0.2195   13.134   0.9081   13.512   0.8124 -0.3776093 1.218445 
1 1 1   15   29   37 o   5.2075   1.2127   0.3083   0.1463   0.3387   0.2132   0.2812   0.2010   5.4064   1.7393   5.0085   1.6903 0.3979268 2.425337 
1 1 1   15   29   38 o   11.271   0.6055   1.3270   0.1357   1.2165   0.1962   1.4283   0.1880   10.792   0.9092   11.751   0.7998 -0.9584932 1.210902 
1 1 1   15   29   39 o   4.3400   1.0833   0.1811   0.1256   0.3201   0.1823   0.0555   0.1733   5.2045   1.5982   3.4755   1.4630 1.729085 2.166639 
1 1 1   15   29   40 o   4.7475   1.0082   0.2499   0.1072   0.1559   0.1437   0.3681   0.1610   3.8959   1.4195   5.5991   1.4321 -1.703195 2.016438 
1 1 1   15   29   41 o   14.497   0.3985   2.1418   0.1149   2.2355   0.1736   2.0689   0.1532   14.763   0.5880   14.231   0.5381 0.5317812 0.7970943 
1 1 1   15   29   42 o   3.5054   0.9652   0.1157   0.0975   0.1284   0.1344   0.1016   0.1417   3.5775   1.3593   3.4332   1.3707 0.1443536 1.930475 
1 1 1   15   29   43 o   4.2622   0.8893   0.2101   0.0921   0.3481   0.1294   0.0688   0.1310   5.4077   1.2250   3.1168   1.2896 2.290851 1.778650 
1 1 1   15   29   44 o   3.5744   0.9280   0.1414   0.0868   0.1057   0.1135   0.1915   0.1345   3.2168   1.2418   3.9320   1.3793 -0.7152073 1.855961 
1 1 1   15   29   45 o   4.2306   0.8747   0.2202   0.0785   0.2137   0.1075   0.2276   0.1150   4.1762   1.2146   4.2850   1.2591 -0.1088319 1.749474 
1 1 1   15   29   46 o   2.6367   0.7999   0.0272   0.0756   0.0420   0.1006   0.0080   0.1145   2.6765   1.1201   2.5970   1.1423 0.7958817E-01 1.599867 
1 1 1   15   29   47 o   6.5320   0.4901   0.4517   0.0640   0.4324   0.0887   0.4725   0.0924   6.3867   0.6946   6.6773   0.6918 -0.2905707 0.9802938 
1 1 1   15   29   48 o   2.9730   0.7845   0.0901   0.0630   0.1023   0.0881   0.0773   0.0900   3.0818   1.1128   2.8642   1.1060 0.2175734 1.568906 
1 1 1   15   29   49 o   5.6720   0.5060   0.3468   0.0565   0.3896   0.0772   0.2974   0.0829   6.0909   0.6334   5.2531   0.7893 0.8378386 1.012002 
1 1 1   15   29   50 o   2.6845   0.7246   0.0583   0.0562   0.0166   0.0766   0.1068   0.0827   2.2633   0.9637   3.1057   1.0823 -0.8424222 1.449186 
1 1 1   15   29   51 o   3.0810   0.7042   0.1042   0.0503   0.0757   0.0688   0.1371   0.0738   2.7226   0.9830   3.4393   1.0086 -0.7166533 1.408390 
1 1 1   15   29   52 o   2.0811   0.6442  -0.0092   0.0527   0.0271   0.0732  -0.0481   0.0758   2.3059   0.9596   1.8563   0.8597 0.4495662 1.288408 
1 1 1   15   29   53 o   3.1835   0.6693   0.1117   0.0471   0.0746   0.0638   0.1563   0.0699   2.6813   0.9490   3.6857   0.9442 -1.004390 1.338661 
1 1 1   15   29   54 o   1.5886   0.5354  -0.0767   0.0475  -0.0594   0.0638  -0.0982   0.0711   1.6154   0.7599   1.5618   0.7543 0.5359364E-01 1.070732 
1 1 1   15   29   55 o   4.4758   0.4683   0.2067   0.0415   0.1732   0.0544   0.2531   0.0640   4.0488   0.6720   4.9028   0.6525 -0.8540487 0.9366470 
1 1 1   15   30    0 o   11.035   2.1043   1.4783   0.5665   1.4783   0.5665   1.4783   0.5665   11.035   2.9760   11.035   2.9760 0.000000 0.000000 
1 1 1   15   30    1 o   49.712   0.6089   24.873   0.6014   24.382   0.8986   25.272   0.8094   49.253   0.9123   50.172   0.8067 -0.9189110 1.217762 
1 1 1   15   30    2 o   24.376   0.8729   5.9979   0.4255   6.0849   0.6021   5.9110   0.6014   24.554   1.2260   24.198   1.2428 0.3563633 1.745715 
1 1 1   15   30    3 o   16.213   1.2770   2.6748   0.4135   2.8579   0.6020   2.5112   0.5690   16.738   1.7984   15.687   1.8134 1.050763 2.553944 
1 1 1   15   30    4 o   17.573   1.1595   3.1406   0.4075   3.0896   0.5764   3.1915   0.5761   17.428   1.6537   17.718   1.6257 -0.2900562 2.318922 
1 1 1   15   30    5 o   18.575   1.1127   3.5043   0.4133   3.5687   0.5901   3.4423   0.5791   18.742   1.5743   18.408   1.5730 0.3347874 2.225484 
1 1 1   15   30    6 o   46.600   0.5712   21.778   0.5320   20.737   0.7372   22.908   0.7684   45.439   0.8112   47.761   0.8044 -2.321819 1.142448 
1 1 1   15   30    7 o   27.239   0.7761   7.4888   0.4223   7.8155   0.5925   7.1516   0.6020   27.850   1.0638   26.628   1.1303 1.222021 1.552204 
1 1 1   15   30    8 o   5.8235   1.7777  -0.0317   0.3797  -0.1339   0.5286   0.0772   0.5457   5.5030   2.4338   6.1441   2.5917 -0.6411042 3.555358 
1 1 1   15   30    9 o   18.875   1.0360   3.6166   0.3910   3.6968   0.5583   3.5394   0.5478   19.081   1.4630   18.670   1.4671 0.4112377 2.071921 
1 1 1   15   30   10 o   33.195   0.6612   11.090   0.4390   10.976   0.6181   11.206   0.6236   33.023   0.9358   33.367   0.9344 -0.3437538 1.322446 
1 1 1   15   30   11 o   30.414   0.6851   9.3160   0.4167   9.4708   0.5918   9.1638   0.5870   30.665   0.9649   30.163   0.9730 0.5028572 1.370286 
1 1 1   15   30   12 o   19.928   0.9590   4.0292   0.3822   4.0261   0.5412   4.0323   0.5398   19.920   1.3585   19.936   1.3539 -0.1627922E-01 1.917991 
1 1 1   15   30   13 o   28.502   0.6971   8.1879   0.3974   8.1587   0.5586   8.2179   0.5654   28.451   0.9816   28.552   0.9902 -0.1010571 1.394279 
1 1 1   15   30   14 o   19.119   0.9353   3.7147   0.3572   3.8830   0.5012   3.5411   0.5091   19.569   1.2807   18.670   1.3634 0.8984566 1.870558 
1 1 1   15   30   15 o   21.206   0.8335   4.5482   0.3531   4.2410   0.4916   4.8755   0.5075   20.462   1.2011   21.950   1.1560 -1.487717 1.667069 
1 1 1   15   30   16 o   6.8017   1.6577   0.3046   0.3195  -0.1906   0.4435   0.8390   0.4607   4.8252   2.1753   8.7782   2.5019 -3.952936 3.315310 
1 1 1   15   30   17 o   22.813   0.8028   5.2584   0.3653   5.4416   0.5400   5.1038   0.4961   23.170   1.1653   22.455   1.1047 0.7153206 1.605669 
1 1 1   15   30   18 o   22.837   0.7506   5.2790   0.3427   5.2722   0.4927   5.2855   0.4769   22.818   1.0796   22.856   1.0432 -0.3813362E-01 1.501274 
1 1 1   15   30   19 o   9.4711   1.6287   0.9928   0.3326   0.4958   0.4843   1.4365   0.4576   7.2158   2.6084   11.726   1.9513 -4.510648 3.257462 
1 1 1   15   30   20 o   11.096   1.7752   1.3743   0.3848   1.4091   0.5482   1.3404   0.5402   11.239   2.5037   10.953   2.5173 0.2861061 3.550374 
1 1 1   15   30   21 o   19.083   1.0328   3.6986   0.3831   3.9496   0.6280   3.5499   0.4835   19.536   1.6073   18.631   1.2976 0.9052525 2.065698 
1 1 1   15   30   22 o   14.113   1.2295   2.1128   0.3402   1.7325   0.4964   2.4497   0.4673   12.825   1.9354   15.402   1.5169 -2.576154 2.458997 
1 1 1   15   30   23 o   4.2926   1.4228  -0.3823   0.3078  -0.3723   0.4244  -0.3935   0.4471   4.2413   1.9875   4.3439   2.0365 -0.1026206 2.845610 
1 1 1   15   30   24 o   8.7686   1.5400   0.8598   0.2691   0.8881   0.3736   0.8293   0.3878   8.9357   2.1198   8.6015   2.2344 0.3341398 3.079960 
1 1 1   15   30   25 o   17.006   0.9057   3.0409   0.3001   3.3685   0.3975   2.6067   0.4577   18.160   1.0944   15.853   1.4435 2.307449 1.811497 
1 1 1   15   30   26 o   16.526   0.8879   2.8431   0.2895   3.0462   0.3885   2.5895   0.4341   17.244   1.1263   15.808   1.3730 1.436482 1.775847 
1 1 1   15   30   27 o   5.6149   1.5279   0.2475   0.2446   0.3763   0.3617   0.1391   0.3320   6.1866   2.2524   5.0433   2.0652 1.143300 3.055883 
1 1 1   15   30   28 f   6.4139   1.4883   0.4388   0.2298   0.2637   0.3287   0.6064   0.3214   5.5209   2.1174   7.3069   2.0921 -1.786054 2.976641 
1 1 1   15   30   29 o   5.8159   1.4146   0.3546   0.2002   0.4247   0.2899   0.2908   0.2767   6.2018   2.0300   5.4299   1.9708 0.7718902 2.829300 
1 1 1   15   30   30 o   10.321   0.9231   1.1168   0.1900   1.1660   0.2819   1.0759   0.2571   10.515   1.3406   10.128   1.2695 0.3871813 1.846282 
1 1 1   15   30   31 o   8.3356   1.1314   0.7742   0.1811   0.7647   0.2672   0.7822   0.2464   8.2485   1.6778   8.4228   1.5183 -0.1743336 2.262771 
1 1 1   15   30   32 o   4.0268   1.2162   0.0428   0.1731   0.0702   0.2548   0.0193   0.2359   4.1920   1.7699   3.8617   1.6685 0.3303075 2.432347 
1 1 1   15   30   33 o   14.167   0.6424   2.1015   0.1775   1.9449   0.2774   2.2101   0.2310   13.655   1.0157   14.678   0.7869 -1.023006 1.284862 
1 1 1   15   30   34 o   8.4334   0.9250   0.7861   0.1497   0.6743   0.2196   0.8831   0.2045   7.7333   1.4727   9.1336   1.1197 -1.400303 1.850023 
1 1 1   15   30   35 o   6.5820   1.1085   0.5037   0.1435   0.5123   0.2138   0.4966   0.1935   6.6003   1.6276   6.5636   1.5053 0.3668308E-01 2.216996 
1 1 1   15   30   36 o   11.897   0.5954   1.4732   0.1416   1.4480   0.2014   1.4979   0.1992   11.790   0.8542   12.005   0.8296 -0.2149096 1.190761 
1 1 1   15   30   37 o   7.1853   0.9252   0.5776   0.1299   0.6341   0.1869   0.5248   0.1807   7.6125   1.2273   6.7581   1.3849 0.8544078 1.850488 
1 1 1   15   30   38 o   14.427   0.4366   2.1442   0.1254   2.0327   0.1835   2.2417   0.1716   14.052   0.6531   14.802   0.5797 -0.7496424 0.8732315 
1 1 1   15   30   39 o   8.4883   0.6520   0.7697   0.1102   0.6826   0.1543   0.8603   0.1573   7.9703   0.9681   9.0063   0.8735 -1.036001 1.303905 
1 1 1   15   30   40 o   7.0746   0.7458   0.5584   0.1014   0.6720   0.1456   0.4514   0.1413   7.8896   0.9226   6.2596   1.1721 1.630004 1.491654 
1 1 1   15   30   41 o   8.9482   0.5052   0.8482   0.0900   0.8818   0.1233   0.8100   0.1316   9.1651   0.6729   8.7314   0.7537 0.4337177 1.010372 
1 1 1   15   30   42 f   7.0909   0.5929   0.5475   0.0837   0.5553   0.1140   0.5385   0.1234   7.1749   0.7942   7.0069   0.8806 0.1679378 1.185795 
1 1 1   15   30   43 o   3.3962   0.8505   0.1234   0.0790   0.1999   0.1074   0.0331   0.1166   4.0394   1.2241   2.7530   1.1811 1.286464 1.700991 
1 1 1   15   30   44 o   4.1649   0.8373   0.2143   0.0752   0.2598   0.1016   0.1592   0.1118   4.6763   1.1031   3.6536   1.2599 1.022681 1.674603 
1 1 1   15   30   45 o   2.2115   0.7140  -0.0375   0.0699  -0.0477   0.0939  -0.0249   0.1046   2.0958   0.9652   2.3272   1.0523 -0.2314022 1.427914 
1 1 1   15   30   46 o   2.4718   0.7571   0.0145   0.0689   0.0220   0.0930   0.0055   0.1026   2.4743   1.0578   2.4693   1.0836 0.5004168E-02 1.514292 
1 1 1   15   30   47 o   3.4351   0.7468   0.1332   0.0621   0.2068   0.0862   0.0537   0.0896   4.2011   1.0318   2.6692   1.0799 1.531924 1.493608 
1 1 1   15   30   48 o   4.1622   0.7083   0.2007   0.0586   0.1659   0.0809   0.2390   0.0849   3.7588   1.0411   4.5657   0.9605 -0.8068810 1.416520 
1 1 1   15   30   49 o   4.0140   0.6795   0.1857   0.0539   0.1735   0.0756   0.1983   0.0769   3.8698   0.9764   4.1583   0.9453 -0.2884734 1.359076 
1 1 1   15   30   50 o   3.2845   0.7100   0.1239   0.0509   0.1179   0.0700   0.1306   0.0741   3.2095   0.9914   3.3596   1.0165 -0.1500952 1.419966 
1 1 1   15   30   51 o   1.9869   0.6285  -0.0210   0.0517  -0.0448   0.0714   0.0053   0.0751   1.8090   0.8363   2.1649   0.9385 -0.3558451 1.257070 
1 1 1   15   30   52 o   1.9008   0.6025  -0.0183   0.0472  -0.0259   0.0641  -0.0094   0.0698   1.8056   0.8195   1.9961   0.8833 -0.1904752 1.204952 
1 1 1   15   30   53 o   2.0568   0.6150   0.0136   0.0436   0.0180   0.0615   0.0091   0.0620   2.0902   0.8752   2.0235   0.8643 0.6667066E-01 1.230055 
1 1 1   15   31    0 o   23.364   0.8022   5.5272   0.5275   5.5272   0.5275   5.5272   0.5275   23.364   1.1345   23.364   1.1345 0.000000 0.000000 
1 1 1   15   31    1 o   32.223   0.6269   10.453   0.4040   10.539   0.5739   10.369   0.5688   32.354   0.8870   32.093   0.8862 0.2618141 1.253810 
1 1 1   15   31    2 o   10.107   1.7547   1.1162   0.3526   1.1365   0.4996   1.0960   0.4976   10.201   2.4715   10.013   2.4916 0.1877384 3.509496 
1 1 1   15   31    3 o   15.844   1.1232   2.5675   0.3555   2.6363   0.4961   2.4949   0.5097   16.071   1.5435   15.616   1.6321 0.4556475 2.246398 
1 1 1   15   31    4 o   11.037   1.6161   1.2996   0.3519   1.6863   0.5092   0.9462   0.4868   12.765   1.9947   9.3090   2.5433 3.455974 3.232182 
1 1 1   15   31    5 o   19.182   0.9632   3.7513   0.3673   3.8560   0.4975   3.6258   0.5446   19.496   1.2760   18.868   1.4433 0.6285801 1.926418 
1 1 1   15   31    6 o   12.945   1.3210   1.7315   0.3405   1.9238   0.4841   1.5431   0.4791   13.678   1.7695   12.211   1.9618 1.466352 2.641925 
1 1 1   15   31    7 f   15.054   1.1761   2.3212   0.3530   2.2873   0.4790   2.3614   0.5221   14.947   1.6024   15.161   1.7220 -0.2130680 2.352232 
1 1 1   15   31    8 o   18.608   0.9432   3.5090   0.3503   3.8380   0.5112   3.2179   0.4809   19.432   1.3153   17.785   1.3521 1.647099 1.886306 
1 1 1   15   31    9 o   11.058   1.5619   1.3242   0.3332   1.2294   0.4752   1.4158   0.4673   10.627   2.3007   11.489   2.1130 -0.8612547 3.123774 
1 1 1   15   31   10 o   13.817   1.1982   1.9732   0.3292   2.1892   0.4629   1.7521   0.4684   14.610   1.5841   13.024   1.7983 1.586391 2.396463 
1 1 1   15   31   11 o   9.7907   1.6585   1.0527   0.3209   1.0837   0.4510   1.0210   0.4568   9.9477   2.3091   9.6337   2.3812 0.3139534 3.316929 
1 1 1   15   31   12 f   33.030   0.5860   10.998   0.3866   10.930   0.5606   11.059   0.5338   32.926   0.8513   33.134   0.8055 -0.2080002 1.172017 
1 1 1   15   31   13 o   13.645   1.1938   1.9279   0.3252   1.8551   0.4679   1.9960   0.4523   13.379   1.7485   13.911   1.6258 -0.5316935 2.387563 
1 1 1   15   31   14 o   20.450   0.8184   4.2507   0.3344   4.2855   0.4847   4.2192   0.4619   20.523   1.1809   20.377   1.1334 0.1456776 1.636830 
1 1 1   15   31   15 o   29.874   0.6163   9.0163   0.3670   8.9842   0.5409   9.0437   0.4996   29.813   0.9071   29.936   0.8345 -0.1232319 1.232610 
1 1 1   15   31   16 o   7.2255   1.8126   0.5224   0.3302   0.4253   0.4970   0.5991   0.4419   6.9305   2.6195   7.5206   2.5061 -0.5901141 3.625224 
1 1 1   15   31   17 o   16.546   1.0313   2.8297   0.3385   2.7423   0.5073   2.8998   0.4544   16.280   1.5579   16.811   1.3516 -0.5308495 2.062527 
1 1 1   15   31   18 o   6.1735   1.7308   0.2716   0.3170   0.3179   0.4670   0.2320   0.4316   6.3998   2.5089   5.9473   2.3851 0.4524736 3.461660 
1 1 1   15   31   19 o   5.9562   1.6063   0.2437   0.2845   0.5081   0.3958  -0.0390   0.4093   6.9698   2.3719   4.9427   2.1668 2.027157 3.212647 
1 1 1   15   31   20 o   7.6086   1.5646   0.6368   0.2671   0.8979   0.3725   0.3605   0.3832   8.9779   2.1082   6.2392   2.3125 2.738716 3.129253 
1 1 1   15   31   21 o   18.608   0.7075   3.5235   0.2629   3.5672   0.3832   3.4847   0.3613   18.709   1.0243   18.507   0.9762 0.2016850 1.414950 
1 1 1   15   31   22 f   14.450   0.8662   2.1458   0.2495   1.9135   0.3461   2.3970   0.3599   13.621   1.2704   15.278   1.1778 -1.656838 1.732361 
1 1 1   15   31   23 o   7.9011   1.4353   0.7020   0.2281   0.6833   0.3213   0.7210   0.3241   7.7934   2.0380   8.0088   2.0217 -0.2154355 2.870681 
1 1 1   15   31   24 o   16.862   0.7404   2.9211   0.2488   2.6577   0.3529   3.1816   0.3509   16.084   1.0971   17.640   0.9947 -1.555769 1.480863 
1 1 1   15   31   25 o   4.6894   1.3915   0.0599   0.2245   0.2100   0.3296  -0.0699   0.3066   5.2654   2.0942   4.1133   1.8330 1.152096 2.783081 
1 1 1   15   31   26 o   5.8181   1.4669   0.3530   0.2159   0.3927   0.3085   0.3148   0.3023   6.0263   2.0912   5.6100   2.0576 0.4162741 2.933727 
1 1 1   15   31   27 o   4.4633   1.3384   0.0632   0.2088   0.1371   0.2971  -0.0089   0.2935   4.7460   1.9501   4.1807   1.8338 0.5652242 2.676834 
1 1 1   15   31   28 o   4.1707   1.2725   0.0304   0.1934   0.0257   0.2790   0.0346   0.2684   4.1882   1.8121   4.1532   1.7869 0.3501797E-01 2.544984 
1 1 1   15   31   29 o   18.656   0.5608   3.5357   0.2080   3.8166   0.3156   3.3198   0.2766   19.293   0.8179   18.020   0.7675 1.272707 1.121562 
1 1 1   15   31   30 o   5.2842   1.3865   0.2857   0.2008   0.3910   0.2756   0.1663   0.2933   5.8169   1.9790   4.7514   1.9425 1.065457 2.773046 
1 1 1   15   31   31 f   8.6929   1.1159   0.8904   0.1832   1.1626   0.2517   0.5835   0.2673   10.432   1.2062   6.9537   1.8778 3.478456 2.231821 
1 1 1   15   31   32 o   6.5683   1.2429   0.5233   0.1689   0.4223   0.2467   0.6122   0.2316   5.9112   1.8680   7.2255   1.6400 -1.314384 2.485798 
1 1 1   15   31   33 o   6.0317   1.2181   0.4403   0.1544   0.4586   0.2121   0.4197   0.2250   6.1830   1.6741   5.8803   1.7698 0.3027248 2.436136 
1 1 1   15   31   34 o   7.3029   0.9459   0.6005   0.1340   0.7276   0.1928   0.4818   0.1863   8.1883   1.1772   6.4176   1.4808 1.770636 1.891750 
1 1 1   15   31   35 o   5.2602   1.1014   0.3110   0.1325   0.1616   0.1770   0.5013   0.1997   4.0581   1.5547   6.4624   1.5606 -2.404303 2.202811 
1 1 1   15   31   36 o   12.708   0.4712   1.6687   0.1197   1.6783   0.1721   1.6596   0.1666   12.738   0.6755   12.678   0.6572 0.5970287E-01 0.9424586 
1 1 1   15   31   37 o   6.6377   0.8608   0.5004   0.1115   0.5830   0.1638   0.4291   0.1522   7.2411   1.1309   6.0344   1.2981 1.206697 1.721585 
1 1 1   15   31   38 f   3.6911   0.9793   0.1456   0.0998   0.0992   0.1433   0.1894   0.1391   3.3826   1.3669   3.9995   1.4027 -0.6169167 1.958555 
1 1 1   15   31   39 o   6.1348   0.7962   0.4384   0.0953   0.3996   0.1357   0.4762   0.1340   5.7647   1.2147   6.5049   1.0296 -0.7402420 1.592320 
1 1 1   15   31   40 o   5.9611   0.7665   0.4120   0.0893   0.3892   0.1274   0.4340   0.1251   5.7154   1.1553   6.2067   1.0077 -0.4912558 1.533009 
1 1 1   15   31   41 o   2.8290   0.8209   0.0066   0.0867  -0.1487   0.1256   0.1483   0.1199   2.0857   1.0062   3.5722   1.2974 -1.486506 1.641819 
1 1 1   15   31   42 o   3.7287   0.7496   0.1298   0.0749   0.3181   0.1098  -0.0344   0.1025   5.1977   1.0908   2.2597   1.0286 2.937998 1.499277 
1 1 1   15   31   43 o   2.7338   0.7834   0.0552   0.0675   0.0797   0.0940   0.0291   0.0971   2.9084   1.1285   2.5592   1.0871 0.3491800 1.566888 
1 1 1   15   31   44 o   2.4320   0.7301   0.0101   0.0648  -0.0472   0.0915   0.0676   0.0916   2.0687   0.9528   2.7953   1.1066 -0.7265735 1.460254 
1 1 1   15   31   45 o   5.4444   0.5398   0.3163   0.0581   0.3072   0.0761   0.3289   0.0899   5.3777   0.7072   5.5112   0.8157 -0.1335559 1.079608 
1 1 1   15   31   46 o   2.3260   0.6878   0.0122   0.0565  -0.0386   0.0787   0.0660   0.0810   1.9464   0.8911   2.7056   1.0481 -0.7592183 1.375697 
1 1 1   15   31   47 o   1.9209   0.6209  -0.0549   0.0561   0.0081   0.0783  -0.1214   0.0805   2.2223   0.9608   1.6195   0.7867 0.6027626 1.241796 
1 1 1   15   31   48 o   2.2014   0.6598   0.0129   0.0515   0.0391   0.0712  -0.0159   0.0746   2.3838   0.9634   2.0190   0.9018 0.3647640 1.319626 
1 1 1   15   31   49 o   2.2720   0.6640   0.0257   0.0499   0.0482   0.0691   0.0012   0.0719   2.4471   0.9636   2.0969   0.9139 0.3502731 1.328056 
1 1 1   15   31   50 o   4.7451   0.4326   0.2378   0.0406   0.2640   0.0561   0.2087   0.0590   5.0418   0.5562   4.4483   0.6628 0.5935030 0.8652609 
1 1 1   15   31   51 o   2.3381   0.6208   0.0494   0.0395   0.0554   0.0547   0.0428   0.0570   2.3993   0.8760   2.2769   0.8800 0.1223853 1.241692 
1 1 1   15   32    0 o   15.442   1.0447   2.4813   0.4486   2.4813   0.4486   2.4813   0.4486   15.442   1.4775   15.442   1.4775 0.000000 0.000000 
1 1 1   15   32    1 o   19.777   0.8312   3.9731   0.3278   4.4093   0.4738   3.5725   0.4541   20.827   1.1375   18.727   1.2124 2.100971 1.662466 
1 1 1   15   32    2 o   12.486   1.3117   1.6608   0.3160   1.4115   0.4528   1.8975   0.4413   11.424   2.0567   13.547   1.6286 -2.123007 2.623476 
1 1 1   15   32    3 o   8.8123   1.7120   0.8635   0.3182   0.6358   0.4539   1.0834   0.4461   7.7265   2.5400   9.8981   2.2960 -2.171604 3.423923 
1 1 1   15   32    4 o   29.151   0.6228   8.5877   0.3629   8.4316   0.5192   8.7368   0.5074   28.885   0.8986   29.416   0.8624 -0.5303478 1.245537 
1 1 1   15   32    5 o   15.008   1.0437   2.3161   0.3121   2.5907   0.4485   2.0583   0.4345   15.888   1.4113   14.128   1.5379 1.760238 2.087307 
1 1 1   15   32    6 o   20.760   0.8113   4.3949   0.3348   4.4732   0.4517   4.2994   0.4988   20.987   1.0760   20.533   1.2146 0.4548283 1.622678 
1 1 1   15   32    7 o   16.309   0.9544   2.7250   0.3112   2.7618   0.4478   2.6906   0.4327   16.411   1.3644   16.207   1.3349 0.2041054 1.908814 
1 1 1   15   32    8 o   18.787   0.9035   3.6362   0.3366   4.0725   0.4692   3.1733   0.4833   19.990   1.1736   17.585   1.3741 2.405523 1.807058 
1 1 1   15   32    9 o   8.5696   1.7064   0.8176   0.3048   0.8763   0.4418   0.7643   0.4209   8.8457   2.4258   8.2934   2.4006 0.5522623 3.412805 
1 1 1   15   32   10 o   6.6352   1.7085   0.4070   0.2976   0.5378   0.4265   0.2828   0.4155   7.1956   2.4621   6.0748   2.3694 1.120843 3.416991 
1 1 1   15   32   11 o   16.848   1.0372   2.9375   0.3464   2.8679   0.5220   2.9923   0.4630   16.631   1.5694   17.065   1.3565 -0.4337540 2.074342 
1 1 1   15   32   12 o   5.6385   1.6494   0.0537   0.3224   0.3903   0.4642  -0.2601   0.4482   6.6520   2.5265   4.6250   2.1211 2.027040 3.298773 
1 1 1   15   32   13 o   12.170   1.3160   1.5617   0.3200   1.6640   0.4624   1.4677   0.4432   12.559   1.8411   11.781   1.8810 0.7777519 2.632059 
1 1 1   15   32   14 o   6.3017   1.6901   0.3356   0.2997   0.1853   0.4273   0.4812   0.4204   5.7285   2.3438   6.8749   2.4356 -1.146430 3.380144 
1 1 1   15   32   15 o   5.5165   1.5541   0.1986   0.2620   0.3101   0.3619   0.0756   0.3798   5.9293   2.2369   5.1037   2.1581 0.8255954 3.108227 
1 1 1   15   32   16 o   12.383   0.9845   1.5892   0.2437   1.5917   0.3400   1.5865   0.3496   12.400   1.3708   12.366   1.4135 0.3347015E-01 1.969074 
1 1 1   15   32   17 o   16.544   0.7617   2.7965   0.2516   2.5702   0.3501   3.0381   0.3617   15.843   1.1049   17.245   1.0488 -1.401789 1.523396 
1 1 1   15   32   18 o   8.9923   1.2946   0.8818   0.2288   0.6246   0.3161   1.1652   0.3317   7.4565   2.0547   10.528   1.5755 -3.071558 2.589264 
1 1 1   15   32   19 o   27.636   0.4699   7.7149   0.2596   7.8843   0.3651   7.5416   0.3693   27.947   0.6532   27.324   0.6759 0.6232681 0.9398898 
1 1 1   15   32   20 o   10.515   1.0586   1.1673   0.2222   1.1943   0.3074   1.1377   0.3216   10.663   1.4414   10.368   1.5507 0.2948093 2.117162 
1 1 1   15   32   21 f   22.781   0.5027   5.2608   0.2290   5.3905   0.3242   5.1316   0.3235   23.064   0.7029   22.497   0.7190 0.5673332 1.005469 
1 1 1   15   32   22 o   3.8656   1.2161  -0.0565   0.1901  -0.0607   0.2710  -0.0525   0.2668   3.8670   1.7231   3.8642   1.7165 0.2776861E-02 2.432164 
1 1 1   15   32   23 o   12.148   0.8016   1.5371   0.1945   1.6193   0.2752   1.4549   0.2750   12.486   1.1019   11.810   1.1645 0.6763983 1.603196 
1 1 1   15   32   24 o   11.468   0.8074   1.3833   0.1834   1.5668   0.2567   1.1918   0.2622   12.291   1.0442   10.645   1.2318 1.645947 1.614785 
1 1 1   15   32   25 o   7.1917   1.2374   0.5952   0.1770   0.5143   0.2472   0.6804   0.2537   6.6573   1.8094   7.7262   1.6885 -1.068872 2.474836 
1 1 1   15   32   26 o   3.9761   1.1947   0.0433   0.1678  -0.0285   0.2325   0.1212   0.2423   3.6368   1.6105   4.3154   1.7652 -0.6785586 2.389481 
1 1 1   15   32   27 o   14.443   0.5786   2.1494   0.1670   2.1791   0.2333   2.1182   0.2392   14.554   0.8015   14.332   0.8346 0.2215967 1.157145 
1 1 1   15   32   28 o   8.2317   0.9644   0.7512   0.1525   0.5907   0.2129   0.9203   0.2185   7.1786   1.5283   9.2848   1.1767 -2.106165 1.928829 
1 1 1   15   32   29 o   8.5829   0.8656   0.7994   0.1475   0.7476   0.2171   0.8437   0.2009   8.2771   1.3115   8.8887   1.1301 -0.6116190 1.731207 
1 1 1   15   32   30 o   4.6697   1.1804   0.2360   0.1401   0.2893   0.2053   0.1896   0.1916   5.0028   1.7084   4.3366   1.6294 0.6662307 2.360821 
1 1 1   15   32   31 o   9.7068   0.7170   1.0270   0.1351   0.8147   0.2000   1.2052   0.1833   8.6756   1.1526   10.738   0.8533 -2.062548 1.434081 
1 1 1   15   32   32 o   3.3749   1.0231   0.0363   0.1237   0.0110   0.1712   0.0639   0.1788   3.2229   1.4073   3.5270   1.4856 -0.3040650 2.046299 
1 1 1   15   32   33 o   5.1561   1.0268   0.3088   0.1202   0.4833   0.1743   0.1504   0.1660   6.4049   1.3991   3.9073   1.5032 2.497569 2.053550 
1 1 1   15   32   34 o   14.614   0.4611   2.2086   0.1346   2.3433   0.1955   2.0871   0.1856   15.038   0.6500   14.189   0.6541 0.8487978 0.9221476 
1 1 1   15   32   35 o   6.1314   0.9452   0.4475   0.1122   0.3911   0.1497   0.5199   0.1696   5.6815   1.3382   6.5813   1.3351 -0.8998313 1.890301 
1 1 1   15   32   36 o   6.5252   0.7988   0.4905   0.1008   0.3979   0.1386   0.5945   0.1469   5.7475   1.2411   7.3028   1.0059 -1.555315 1.597548 
1 1 1   15   32   37 o   3.2576   0.9115   0.0647   0.0962  -0.0496   0.1292   0.2072   0.1442   2.4652   1.1340   4.0499   1.4275 -1.584713 1.823051 
1 1 1   15   32   38 o   3.1464   0.8903   0.0865   0.0864   0.1306   0.1234   0.0441   0.1211   3.4419   1.3039   2.8508   1.2126 0.5911005 1.780604 
1 1 1   15   32   39 o   4.2350   0.8546   0.2208   0.0802   0.1384   0.1155   0.2974   0.1114   3.4827   1.2726   4.9872   1.1410 -1.504511 1.709237 
1 1 1   15   32   40 o   2.5172   0.7747  -0.0062   0.0760   0.0671   0.1098  -0.0737   0.1054   2.9164   1.1899   2.1181   0.9922 0.7982123 1.549305 
1 1 1   15   32   41 o   2.5772   0.7771   0.0279   0.0705   0.0210   0.1042   0.0338   0.0958   2.5748   1.1108   2.5796   1.0870 -0.4732132E-02 1.554186 
1 1 1   15   32   42 o   3.3468   0.7879   0.1292   0.0618   0.1202   0.0878   0.1381   0.0870   3.2550   1.1169   3.4386   1.1117 -0.1836579 1.575854 
1 1 1   15   32   43 o   4.1590   0.7137   0.2015   0.0588   0.2157   0.0834   0.1876   0.0830   4.3183   0.9871   3.9997   1.0310 0.3186712 1.427333 
1 1 1   15   32   44 o   3.4649   0.7486   0.1395   0.0579   0.1729   0.0817   0.1057   0.0821   3.8367   1.0387   3.0931   1.0782 0.7436039 1.497107 
1 1 1   15   32   45 o   2.2367   0.6845   0.0066   0.0567   0.0216   0.0781  -0.0101   0.0825   2.3173   0.9793   2.1561   0.9566 0.1612148 1.368954 
1 1 1   15   32   46 f   3.4264   0.6965   0.1353   0.0501   0.1316   0.0673   0.1399   0.0749   3.3830   0.9533   3.4697   1.0157 -0.8667350E-01 1.393003 
1 1 1   15   32   47 o   2.3667   0.6559   0.0382   0.0479   0.0757   0.0653  -0.0054   0.0704   2.7020   0.9596   2.0313   0.8944 0.6707125 1.311820 
1 1 1   15   32   48 o   2.0646   0.6093   0.0166   0.0424   0.0333   0.0589  -0.0014   0.0610   2.2005   0.8816   1.9286   0.8412 0.2719226 1.218527 
1 1 1   15   32   49 o   2.6528   0.5810   0.0690   0.0375   0.0213   0.0513   0.1240   0.0551   1.9867   0.8123   3.3189   0.8310 -1.332219 1.162048 
1 1 1   15   33    0 o   2.8354   1.3845  -0.1981   0.3509  -0.1981   0.3509  -0.1981   0.3509   2.8354   1.9580   2.8354   1.9580 0.000000 0.000000 
1 1 1   15   33    1 o   8.4521   1.4677   0.7959   0.2489   0.6297   0.3487   0.9685   0.3553   7.5241   2.1871   9.3801   1.9580 -1.855971 2.935461 
1 1 1   15   33    2 o   4.5471   1.4087  -0.0494   0.2464  -0.1436   0.3415   0.0527   0.3558   4.2006   1.9005   4.8936   2.0798 -0.6929541 2.817331 
1 1 1   15   33    3 o   10.436   1.3600   1.2112   0.2713   0.9628   0.4069   1.4102   0.3641   9.2461   2.2240   11.626   1.5661 -2.379867 2.720049 
1 1 1   15   33    4 o   6.1326   1.5900   0.3476   0.2597   0.2247   0.3731   0.4631   0.3617   5.6163   2.2298   6.6489   2.2673 -1.032633 3.180037 
1 1 1   15   33    5 o   8.7063   1.5085   0.8469   0.2606   0.9171   0.3815   0.7855   0.3569   9.0438   2.1399   8.3689   2.1269 0.6749535 3.017058 
1 1 1   15   33    6 o   15.644   0.8814   2.5224   0.2747   2.4486   0.4024   2.5869   0.3761   15.408   1.3058   15.880   1.1841 -0.4721746 1.762703 
1 1 1   15   33    7 o   16.345   0.8664   2.7406   0.2823   2.8239   0.4192   2.6714   0.3818   16.557   1.2658   16.134   1.1832 0.4235592 1.732721 
1 1 1   15   33    8 o   6.9984   1.6480   0.5244   0.2718   0.4282   0.3743   0.6316   0.3952   6.4859   2.2983   7.5110   2.3625 -1.025111 3.295985 
1 1 1   15   33    9 o   5.4738   1.5147   0.1395   0.2640   0.4617   0.3774  -0.1692   0.3694   6.6438   2.3123   4.3039   1.9573 2.339933 3.029491 
1 1 1   15   33   10 o   16.090   0.7560   2.6358   0.2427   2.4564   0.3298   2.8476   0.3583   15.497   1.0642   16.682   1.0741 -1.184911 1.511989 
1 1 1   15   33   11 o   6.6055   1.4389   0.4641   0.2278   0.7138   0.3141   0.1869   0.3310   7.9804   1.9759   5.2306   2.0924 2.749809 2.877887 
1 1 1   15   33   12 o   13.011   0.8497   1.7454   0.2210   1.6854   0.3098   1.8076   0.3154   12.780   1.2123   13.242   1.1908 -0.4622202 1.699303 
1 1 1   15   33   13 o   11.651   0.9437   1.4184   0.2186   1.5815   0.3080   1.2529   0.3103   12.357   1.2462   10.944   1.4175 1.413547 1.887416 
1 1 1   15   33   14 o   16.014   0.6691   2.6213   0.2143   2.6532   0.3019   2.5889   0.3042   16.116   0.9365   15.913   0.9558 0.2033510 1.338130 
1 1 1   15   33   15 f   4.2275   1.2926   0.0128   0.2005   0.0218   0.2817   0.0036   0.2854   4.2478   1.8293   4.2072   1.8268 0.4065132E-01 2.585216 
1 1 1   15   33   16 o   5.2025   1.3337   0.2247   0.1941   0.0132   0.2733   0.4398   0.2756   4.1471   1.7940   6.2579   1.9741 -2.110744 2.667464 
1 1 1   15   33   17 o   7.2765   1.3016   0.6038   0.1903   0.6811   0.2720   0.5297   0.2663   7.7521   1.7893   6.8009   1.8908 0.9511395 2.603199 
1 1 1   15   33   18 o   4.6552   1.3155   0.1579   0.1852   0.1405   0.2609   0.1757   0.2630   4.5672   1.8449   4.7432   1.8757 -0.1759949 2.630909 
1 1 1   15   33   19 o   17.994   0.5399   3.3021   0.1942   3.4056   0.2748   3.1989   0.2745   18.281   0.7517   17.707   0.7751 0.5740108 1.079780 
1 1 1   15   33   20 o   15.716   0.6301   2.5417   0.1979   2.6371   0.2796   2.4459   0.2803   16.021   0.8725   15.412   0.9093 0.6092787 1.260230 
1 1 1   15   33   21 o   5.6022   1.2850   0.3496   0.1696   0.2372   0.2406   0.4605   0.2390   4.9110   1.8299   6.2934   1.8046 -1.382395 2.570057 
1 1 1   15   33   22 o   5.2665   1.2749   0.3039   0.1641   0.3803   0.2311   0.2262   0.2331   5.7345   1.8074   4.7984   1.7985 0.9360895 2.549782 
1 1 1   15   33   23 f   4.8838   1.2217   0.2431   0.1581   0.3712   0.2174   0.0991   0.2305   5.6481   1.7473   4.1194   1.7079 1.528688 2.443371 
1 1 1   15   33   24 f   3.9655   1.1575   0.0929   0.1495   0.0598   0.2083   0.1280   0.2147   3.7831   1.5988   4.1479   1.6743 -0.3647795 2.315044 
1 1 1   15   33   25 o   3.2011   1.0235  -0.0775   0.1426  -0.1630   0.2013   0.0086   0.2021   2.9005   1.3610   3.5017   1.5289 -0.6011808 2.046922 
1 1 1   15   33   26 o   7.5531   0.9183   0.6315   0.1359   0.6342   0.1905   0.6287   0.1940   7.6354   1.2476   7.4707   1.3479 0.1646705 1.836671 
1 1 1   15   33   27 o   5.4809   1.0385   0.3404   0.1296   0.1338   0.1799   0.5633   0.1869   3.9371   1.5530   7.0246   1.3791 -3.087476 2.076964 
1 1 1   15   33   28 o   9.2381   0.6712   0.9029   0.1240   0.9064   0.1752   0.8994   0.1755   9.2574   0.9465   9.2187   0.9518 0.3869057E-01 1.342313 
1 1 1   15   33   29 o   5.0119   1.0763   0.3004   0.1178   0.2719   0.1694   0.3271   0.1639   4.7913   1.5512   5.2325   1.4924 -0.4411454 2.152515 
1 1 1   15   33   30 o   5.4524   1.0055   0.3625   0.1132   0.2724   0.1672   0.4388   0.1538   4.7538   1.5413   6.1510   1.2916 -1.397244 2.010984 
1 1 1   15   33   31 o   5.9759   0.8701   0.4132   0.1024   0.5213   0.1466   0.3102   0.1431   6.8849   1.0647   5.0670   1.3766 1.817986 1.740268 
1 1 1   15   33   32 o   4.6248   0.9996   0.2659   0.1016   0.2389   0.1480   0.2899   0.1396   4.3996   1.4505   4.8501   1.3758 -0.4504690 1.999220 
1 1 1   15   33   33 o   2.9055   0.9013   0.0098   0.1022  -0.0425   0.1417   0.0665   0.1474   2.6293   1.2003   3.1818   1.3449 -0.5524671 1.802628 
1 1 1   15   33   34 o   5.0905   0.9122   0.3233   0.0930   0.3211   0.1321   0.3254   0.1310   5.0673   1.2981   5.1137   1.2820 -0.4642296E-01 1.824461 
1 1 1   15   33   35 o   3.3428   0.8579   0.0818   0.0888   0.2398   0.1259  -0.0745   0.1252   4.3571   1.3264   2.3286   1.0884 2.028482 1.715813 
1 1 1   15   33   36 o   5.1772   0.7892   0.3165   0.0825   0.4541   0.1199   0.1927   0.1137   6.3975   0.9371   3.9569   1.2701 2.440639 1.578364 
1 1 1   15   33   37 o   2.7385   0.8083   0.0320   0.0772   0.0988   0.1100  -0.0328   0.1083   3.1469   1.2208   2.3301   1.0598 0.8168180 1.616598 
1 1 1   15   33   38 o   5.6363   0.6587   0.3554   0.0723   0.3976   0.1035   0.3153   0.1010   6.0350   0.8578   5.2375   0.9998 0.7975678 1.317338 
1 1 1   15   33   39 o   2.6022   0.7947   0.0204   0.0756   0.0055   0.1045   0.0367   0.1095   2.4887   1.0930   2.7157   1.1539 -0.2269807 1.589349 
1 1 1   15   33   40 o   4.0718   0.8223   0.2023   0.0725   0.1482   0.1054   0.2507   0.0998   3.5494   1.2234   4.5943   1.0992 -1.044940 1.644691 
1 1 1   15   33   41 o   3.3819   0.8507   0.1297   0.0726   0.1136   0.1020   0.1462   0.1033   3.2348   1.1943   3.5290   1.2117 -0.2941935 1.701378 
1 1 1   15   33   42 o   3.4454   0.8143   0.1383   0.0659   0.1436   0.0956   0.1334   0.0910   3.4978   1.1656   3.3930   1.1373 0.1048200 1.628533 
1 1 1   15   33   43 o   4.0332   0.6896   0.1879   0.0564   0.2508   0.0813   0.1297   0.0782   4.7202   0.8936   3.3462   1.0506 1.374026 1.379197 
1 1 1   15   33   44 o   4.0544   0.6421   0.1879   0.0510   0.1595   0.0725   0.2157   0.0717   3.7137   0.9667   4.3951   0.8455 -0.6814377 1.284238 
1 1 1   15   33   45 o   2.1694   0.6370   0.0164   0.0468   0.0498   0.0676  -0.0143   0.0647   2.4481   0.9557   1.8907   0.8424 0.5574061 1.273974 
1 1 1   15   33   46 o   3.2721   0.6166   0.1200   0.0416   0.0934   0.0570   0.1503   0.0608   2.8921   0.8949   3.6521   0.8484 -0.7600086 1.233121 
1 1 1   15   33   47 o   1.8919   0.5752   0.0026   0.0397   0.0173   0.0548  -0.0138   0.0577   1.9974   0.8309   1.7864   0.7956 0.2109278 1.150323 
1 1 1   15   34    0 o   11.740   1.0345   1.4293   0.3483   1.4293   0.3483   1.4293   0.3483   11.740   1.4629   11.740   1.4629 0.000000 0.000000 
1 1 1   15   34    1 o   4.6408   1.4113   0.0389   0.2366   0.0025   0.3467   0.0706   0.3236   4.5934   2.0040   4.6882   1.9877 -0.9479904E-01 2.822567 
1 1 1   15   34    2 o   5.8394   1.5593   0.3208   0.2493   0.3667   0.3616   0.2792   0.3441   6.0645   2.2465   5.6142   2.1632 0.4502687 3.118663 
1 1 1   15   34    3 o   4.6270   1.4015   0.0167   0.2388  -0.1466   0.3407   0.1743   0.3348   4.1206   1.8756   5.1333   2.0831 -1.012679 2.803042 
1 1 1   15   34    4 o   7.2827   1.5071   0.6061   0.2436   0.3943   0.3445   0.8179   0.3444   6.1396   2.2018   8.4259   2.0585 -2.286359 3.014181 
1 1 1   15   34    5 o   5.6902   1.5173   0.3037   0.2378   0.2267   0.3408   0.3768   0.3318   5.3638   2.1307   6.0167   2.1607 -0.6528287 3.034586 
1 1 1   15   34    6 o   14.799   0.7611   2.2618   0.2252   2.2453   0.3226   2.2774   0.3145   14.739   1.0943   14.860   1.0581 -0.1208220 1.522178 
1 1 1   15   34    7 o   18.979   0.5711   3.6717   0.2167   3.7946   0.3053   3.5471   0.3075   19.307   0.7907   18.652   0.8243 0.6543446 1.142217 
1 1 1   15   34    8 o   5.6157   1.3940   0.2915   0.2057   0.0983   0.2793   0.5203   0.3039   4.5075   1.8752   6.7239   2.0632 -2.216438 2.788011 
1 1 1   15   34    9 o   8.2765   1.2677   0.7757   0.2032   0.7832   0.2758   0.7668   0.3004   8.3623   1.7083   8.1907   1.8734 0.1715727 2.535301 
1 1 1   15   34   10 o   6.8327   1.3408   0.5364   0.1920   0.4343   0.2704   0.6402   0.2727   6.1877   1.9557   7.4777   1.8347 -1.289979 2.681578 
1 1 1   15   34   11 o   14.701   0.6579   2.2261   0.1927   2.4501   0.2733   2.0046   0.2718   15.458   0.8841   13.945   0.9746 1.512767 1.315846 
1 1 1   15   34   12 o   6.4272   1.3250   0.4713   0.1870   0.6209   0.2656   0.3241   0.2635   7.3484   1.8153   5.5059   1.9305 1.842578 2.649924 
1 1 1   15   34   13 o   4.8986   1.3231   0.2180   0.1807   0.2487   0.2561   0.1875   0.2551   5.0596   1.8873   4.7376   1.8548 0.3220162 2.646114 
1 1 1   15   34   14 o   3.4996   1.1288  -0.1190   0.1763  -0.0493   0.2514  -0.1865   0.2473   3.7233   1.6594   3.2760   1.5306 0.4473052 2.257553 
1 1 1   15   34   15 o   10.734   0.8086   1.2107   0.1726   1.0503   0.2406   1.3807   0.2476   9.9720   1.2063   11.496   1.0771 -1.523698 1.617166 
1 1 1   15   34   16 o   11.280   0.7468   1.3346   0.1674   1.5065   0.2373   1.1645   0.2361   12.037   0.9859   10.523   1.1220 1.513756 1.493604 
1 1 1   15   34   17 o   4.6958   1.2694   0.2080   0.1662   0.2100   0.2445   0.2063   0.2267   4.7386   1.8239   4.6531   1.7661 0.8547926E-01 2.538884 
1 1 1   15   34   18 o   4.7291   1.2263   0.2262   0.1537   0.2870   0.2171   0.1651   0.2177   5.0864   1.7553   4.3718   1.7130 0.7145596 2.452613 
1 1 1   15   34   19 o   5.2965   1.2216   0.3234   0.1487   0.3350   0.2069   0.3110   0.2139   5.3759   1.7116   5.2171   1.7435 0.1587815 2.443216 
1 1 1   15   34   20 o   8.0680   0.9900   0.7289   0.1548   0.8146   0.2167   0.6395   0.2213   8.6835   1.2475   7.4526   1.5375 1.230817 1.979969 
1 1 1   15   34   21 o   6.1960   1.1210   0.4492   0.1409   0.3579   0.1943   0.5505   0.2047   5.5062   1.6419   6.8858   1.5267 -1.379622 2.242018 
1 1 1   15   34   22 o   2.7389   0.9202  -0.1967   0.1376  -0.1500   0.1931  -0.2448   0.1961   2.8503   1.3366   2.6275   1.2650 0.2228234 1.840353 
1 1 1   15   34   23 o   9.3264   0.7350   0.9158   0.1352   0.7292   0.1817   1.1476   0.2025   8.2378   1.1027   10.415   0.9720 -2.177167 1.469965 
1 1 1   15   34   24 o   5.6796   1.0712   0.3840   0.1266   0.4821   0.1797   0.2873   0.1783   6.4275   1.4345   4.9317   1.5912 1.495753 2.142329 
1 1 1   15   34   25 o   11.217   0.5451   1.3175   0.1213   1.4893   0.1705   1.1415   0.1726   11.995   0.7108   10.439   0.8266 1.555947 1.090187 
1 1 1   15   34   26 o   6.2670   0.9235   0.4550   0.1120   0.4312   0.1568   0.4798   0.1601   6.0811   1.3259   6.4529   1.2859 -0.3717632 1.847023 
1 1 1   15   34   27 o   3.6590   0.9857   0.1129   0.1079   0.2223   0.1514   0.0001   0.1538   4.3355   1.4671   2.9825   1.3167 1.353028 1.971342 
1 1 1   15   34   28 o   9.0525   0.5539   0.8690   0.1000   0.9160   0.1397   0.8195   0.1433   9.3256   0.7491   8.7795   0.8162 0.5460958 1.107841 
1 1 1   15   34   29 o   3.8547   0.9796   0.1687   0.0979   0.1173   0.1360   0.2242   0.1412   3.4487   1.3533   4.2607   1.4168 -0.8120506 1.959237 
1 1 1   15   34   30 o   4.0195   0.9437   0.1973   0.0910   0.1399   0.1297   0.2531   0.1279   3.5468   1.3388   4.4923   1.3303 -0.9454808 1.887367 
1 1 1   15   34   31 o   3.4012   0.9317   0.1225   0.0909   0.1008   0.1319   0.1421   0.1253   3.2672   1.3151   3.5352   1.3201 -0.2679548 1.863360 
1 1 1   15   34   32 o   4.5333   0.9095   0.2565   0.0866   0.2278   0.1207   0.2870   0.1243   4.2651   1.2989   4.8015   1.2734 -0.5363955 1.818978 
1 1 1   15   34   33 o   10.933   0.3827   1.2234   0.0823   1.3233   0.1308   1.1580   0.1058   11.269   0.5801   10.598   0.4994 0.6718454 0.7654697 
1 1 1   15   34   34 f   3.3401   0.8655   0.1240   0.0757   0.1205   0.1082   0.1273   0.1058   3.3148   1.2289   3.3654   1.2191 -0.5057979E-01 1.730995 
1 1 1   15   34   35 o   4.3615   0.7881   0.2281   0.0696   0.2660   0.0980   0.1894   0.0990   4.7638   1.0563   3.9592   1.1700 0.8046033 1.576290 
1 1 1   15   34   36 o   6.9712   0.4955   0.5169   0.0689   0.4803   0.0983   0.5522   0.0965   6.7095   0.7325   7.2330   0.6674 -0.5234432 0.9909799 
1 1 1   15   34   37 o   2.5738   0.7716   0.0295   0.0692   0.0096   0.0991   0.0485   0.0967   2.4583   1.0721   2.6894   1.1099 -0.2311344 1.543145 
1 1 1   15   34   38 o   2.9814   0.8231   0.0840   0.0709   0.0789   0.1048   0.0883   0.0964   2.9692   1.1809   2.9937   1.1470 -0.2444625E-01 1.646235 
1 1 1   15   34   39 o   2.7097   0.7673   0.0581   0.0637   0.0383   0.0926   0.0758   0.0878   2.5823   1.0774   2.8370   1.0929 -0.2547343 1.534611 
1 1 1   15   34   40 o   4.0547   0.7223   0.1921   0.0585   0.1972   0.0848   0.1875   0.0809   4.1006   1.0340   4.0089   1.0088 0.9177542E-01 1.444601 
1 1 1   15   34   41 o   2.1182   0.6538  -0.0054   0.0534  -0.0347   0.0745   0.0255   0.0764   1.9088   0.8710   2.3277   0.9754 -0.4188360 1.307681 
1 1 1   15   34   42 o   5.7344   0.4203   0.3431   0.0482   0.3232   0.0673   0.3641   0.0690   5.5593   0.6051   5.9095   0.5834 -0.3502159 0.8405302 
1 1 1   15   34   43 o   4.4653   0.5696   0.2268   0.0481   0.1298   0.0678   0.3250   0.0682   3.3585   0.9607   5.5720   0.6124 -2.213507 1.139220 
1 1 1   15   34   44 f   3.1115   0.6050   0.1060   0.0443   0.0311   0.0634   0.1771   0.0618   2.2294   0.9058   3.9936   0.8022 -1.764205 1.209964 
1 1 1   15   34   45 o   2.0925   0.6158   0.0192   0.0429   0.0299   0.0598   0.0078   0.0617   2.1765   0.8815   2.0085   0.8601 0.1679871 1.231650 
1 1 1   15   35    0 o   2.2344   1.1459  -0.5599   0.3566  -0.5599   0.3566  -0.5599   0.3566   2.2344   1.6206   2.2344   1.6206 0.000000 0.000000 
1 1 1   15   35    1 o   6.8755   1.3631   0.5621   0.2169   0.8468   0.2963   0.2332   0.3185   8.5723   1.7869   5.1787   2.0590 3.393568 2.726284 
1 1 1   15   35    2 o   7.8392   1.3396   0.7125   0.2066   0.6354   0.2735   0.8150   0.3154   7.3629   1.8567   8.3155   1.9316 -0.9526196 2.679294 
1 1 1   15   35    3 o   10.967   0.9455   1.2817   0.2065   1.2390   0.2778   1.3345   0.3088   10.790   1.2872   11.144   1.3852 -0.3548183 1.890948 
1 1 1   15   35    4 o   5.8259   1.3419   0.3867   0.1861   0.5051   0.2556   0.2531   0.2714   6.5583   1.8620   5.0935   1.9327 1.464767 2.683719 
1 1 1   15   35    5 o   4.4551   1.3284   0.0965   0.2025   0.0492   0.3060   0.1333   0.2700   4.3887   1.8984   4.5215   1.8586 -0.1327949 2.656794 
1 1 1   15   35    6 o   4.4414   1.2695   0.1424   0.1745   0.1212   0.2430   0.1649   0.2507   4.3192   1.7674   4.5635   1.8228 -0.2442875 2.538983 
1 1 1   15   35    7 o   6.1367   1.2950   0.4411   0.1708   0.4318   0.2377   0.4512   0.2457   6.0767   1.8169   6.1967   1.8459 -0.1200485 2.590074 
1 1 1   15   35    8 o   10.540   0.8069   1.1730   0.1701   1.1616   0.2390   1.1848   0.2421   10.489   1.1394   10.592   1.1428 -0.1023245 1.613765 
1 1 1   15   35    9 o   7.3424   1.1423   0.6161   0.1634   0.5372   0.2237   0.7062   0.2391   6.8050   1.6569   7.8798   1.5730 -1.074738 2.284636 
1 1 1   15   35   10 f   10.218   0.8415   1.1265   0.1692   1.2680   0.2311   0.9631   0.2483   10.987   1.0518   9.4484   1.3139 1.538371 1.683000 
1 1 1   15   35   11 o   5.4362   1.2495   0.3420   0.1559   0.3638   0.2161   0.3184   0.2251   5.5840   1.7451   5.2884   1.7888 0.2955894 2.499053 
1 1 1   15   35   12 o   7.7399   1.0200   0.6713   0.1540   0.7411   0.2161   0.5992   0.2196   8.2710   1.3063   7.2088   1.5670 1.062203 2.040067 
1 1 1   15   35   13 o   4.8198   1.2128   0.2422   0.1508   0.1478   0.2089   0.3448   0.2179   4.2108   1.6697   5.4287   1.7595 -1.217947 2.425639 
1 1 1   15   35   14 o   8.0396   0.9462   0.7211   0.1466   0.8326   0.2053   0.6051   0.2093   8.8148   1.1643   7.2644   1.4919 1.550322 1.892463 
1 1 1   15   35   15 o   6.6644   1.1029   0.5192   0.1448   0.4654   0.2020   0.5760   0.2076   6.2772   1.6030   7.0515   1.5153 -0.7742395 2.205836 
1 1 1   15   35   16 o   11.199   0.6440   1.3117   0.1438   1.1775   0.1994   1.4572   0.2076   10.585   0.9418   11.813   0.8786 -1.227747 1.287989 
1 1 1   15   35   17 o   11.288   0.6268   1.3288   0.1412   1.4411   0.2071   1.2312   0.1931   11.734   0.8826   10.842   0.8903 0.8922806 1.253672 
1 1 1   15   35   18 o   4.8800   1.1248   0.2705   0.1314   0.3784   0.1878   0.1671   0.1839   5.6181   1.5963   4.1419   1.5851 1.476172 2.249548 
1 1 1   15   35   19 f   12.570   0.5313   1.6390   0.1335   1.6654   0.1865   1.6113   0.1911   12.684   0.7353   12.457   0.7671 0.2264385 1.062573 
1 1 1   15   35   20 f   6.3696   1.0379   0.4766   0.1285   0.4553   0.1697   0.5053   0.1969   6.2465   1.3939   6.4927   1.5382 -0.2461100 2.075840 
1 1 1   15   35   21 o   7.7585   0.7582   0.6521   0.1175   0.6123   0.1633   0.6948   0.1692   7.5043   1.0883   8.0127   1.0559 -0.5083671 1.516318 
1 1 1   15   35   22 o   5.6545   0.9832   0.3811   0.1111   0.3224   0.1548   0.4434   0.1595   5.1657   1.4433   6.1433   1.3356 -0.9776597 1.966435 
1 1 1   15   35   23 o   3.6340   0.9827   0.1141   0.1068   0.2156   0.1492   0.0074   0.1530   4.2682   1.4564   2.9998   1.3198 1.268456 1.965399 
1 1 1   15   35   24 o   5.8366   0.8895   0.4024   0.1008   0.3724   0.1396   0.4349   0.1455   5.5904   1.2765   6.0828   1.2391 -0.4924603 1.778997 
1 1 1   15   35   25 o   9.1883   0.5483   0.8960   0.1003   1.0142   0.1457   0.7894   0.1384   9.7849   0.7444   8.5918   0.8054 1.193172 1.096685 
1 1 1   15   35   26 o   7.7934   0.5890   0.6605   0.0912   0.7199   0.1267   0.5966   0.1314   8.2005   0.7724   7.3864   0.8894 0.8140383 1.178019 
1 1 1   15   35   27 o   8.7687   0.4995   0.8151   0.0873   0.7351   0.1209   0.9024   0.1263   8.3037   0.7282   9.2338   0.6839 -0.9301128 0.9989932 
1 1 1   15   35   28 o   2.8282   0.8404   0.0273   0.0857   0.1137   0.1212  -0.0589   0.1211   3.3073   1.2818   2.3491   1.0873 0.9581842 1.680869 
1 1 1   15   35   29 o   2.8538   0.8517   0.0477   0.0835   0.0304   0.1187   0.0646   0.1176   2.7541   1.1867   2.9534   1.2219 -0.1993186 1.703322 
1 1 1   15   35   30 o   4.7341   0.8404   0.2701   0.0791   0.2978   0.1192   0.2482   0.1059   4.9365   1.2139   4.5317   1.1625 0.4047470 1.680742 
1 1 1   15   35   31 o   2.2383   0.7275  -0.0496   0.0750  -0.0212   0.1077  -0.0763   0.1046   2.3785   1.0721   2.0981   0.9838 0.2803874 1.455095 
1 1 1   15   35   32 o   3.9669   0.8320   0.1852   0.0749   0.2711   0.1088   0.1076   0.1034   4.7446   1.1557   3.1892   1.1971 1.555451 1.663973 
1 1 1   15   35   33 o   3.9292   0.8421   0.1865   0.0725   0.2179   0.1038   0.1565   0.1013   4.2333   1.1818   3.6250   1.2001 0.6083369 1.684262 
1 1 1   15   35   34 o   5.6690   0.5894   0.3490   0.0668   0.3589   0.0959   0.3397   0.0931   5.7460   0.8347   5.5921   0.8325 0.1539583 1.178860 
1 1 1   15   35   35 o   2.5668   0.7580   0.0321   0.0657   0.0677   0.0951  -0.0003   0.0909   2.8204   1.1239   2.3133   1.0175 0.5071254 1.516084 
1 1 1   15   35   36 o   4.4869   0.6872   0.2315   0.0599   0.2466   0.0854   0.2168   0.0840   4.6457   0.9524   4.3281   0.9908 0.3175898 1.374322 
1 1 1   15   35   37 o   2.1789   0.6702  -0.0001   0.0552   0.0265   0.0788  -0.0257   0.0774   2.3603   0.9896   1.9975   0.9040 0.3628526 1.340401 
1 1 1   15   35   38 o   2.6270   0.7046   0.0635   0.0515   0.0462   0.0742   0.0795   0.0714   2.4762   0.9907   2.7779   1.0021 -0.3017204 1.409120 
1 1 1   15   35   39 o   3.6412   0.6486   0.1519   0.0474   0.1354   0.0671   0.1681   0.0668   3.4321   0.9475   3.8503   0.8859 -0.4181383 1.297144 
1 1 1   15   35   40 o   2.0011   0.6174  -0.0029   0.0470  -0.0202   0.0663   0.0145   0.0666   1.8752   0.8435   2.1270   0.9018 -0.2517627 1.234839 
1 1 1   15   35   41 o   1.9347   0.5961  -0.0023   0.0437  -0.0161   0.0626   0.0109   0.0609   1.8463   0.8253   2.0232   0.8603 -0.1769468 1.192164 
1 1 1   15   35   42 o   3.4517   0.5969   0.1335   0.0411   0.1586   0.0599   0.1113   0.0563   3.7656   0.8187   3.1379   0.8688 0.6277246 1.193736 
1 1 1   15   36    0 o   6.0098   1.3858   0.4894   0.2078   0.4894   0.2078   0.4894   0.2078   6.0098   1.9598   6.0098   1.9598 0.000000 0.000000 
1 1 1   15   36    1 o   5.1348   1.2009   0.3017   0.1456   0.2308   0.2017   0.3788   0.2103   4.6381   1.6825   5.6316   1.7140 -0.9934478 2.401825 
1 1 1   15   36    2 o   4.3815   1.1940   0.1823   0.1483   0.2155   0.2097   0.1491   0.2097   4.5671   1.7072   4.1958   1.6699 0.3713870 2.388064 
1 1 1   15   36    3 o   15.169   0.5040   2.3607   0.1524   2.1118   0.2107   2.6340   0.2208   14.318   0.7357   16.019   0.6891 -1.701249 1.008019 
1 1 1   15   36    4 o   4.9417   1.1994   0.2634   0.1529   0.1143   0.2176   0.4087   0.2148   4.0554   1.6680   5.8280   1.7239 -1.772615 2.398740 
1 1 1   15   36    5 o   4.2609   1.2225   0.1389   0.1656   0.2087   0.2283   0.0612   0.2407   4.5749   1.7620   3.9469   1.6950 0.6279778 2.444957 
1 1 1   15   36    6 o   4.2469   1.2526   0.0870   0.1780   0.2523   0.2789  -0.0265   0.2312   4.9413   1.9384   3.5524   1.5871 1.388873 2.505222 
1 1 1   15   36    7 f   4.7258   1.2878   0.2245   0.1751   0.1445   0.2514   0.2999   0.2440   4.3442   1.7910   5.1074   1.8511 -0.7632651 2.575644 
1 1 1   15   36    8 o   3.9433   1.1821   0.0738   0.1607   0.0260   0.2135   0.1362   0.2439   3.6209   1.5763   4.2657   1.7621 -0.6448088 2.364238 
1 1 1   15   36    9 o   7.2775   1.0741   0.6224   0.1504   0.6472   0.2017   0.5914   0.2259   7.5288   1.3919   7.0263   1.6363 0.5025249 2.148229 
1 1 1   15   36   10 o   5.7262   1.1977   0.3943   0.1475   0.3255   0.2003   0.4759   0.2180   5.2136   1.6868   6.2388   1.7009 -1.025167 2.395486 
1 1 1   15   36   11 o   14.066   0.5143   2.0456   0.1446   2.0529   0.2006   2.0377   0.2086   14.102   0.7112   14.029   0.7433 0.7267094E-01 1.028682 
1 1 1   15   36   12 o   10.854   0.6091   1.2386   0.1318   1.3239   0.1845   1.1498   0.1884   11.260   0.8192   10.447   0.9015 0.8129797 1.218130 
1 1 1   15   36   13 o   7.4291   0.8801   0.6188   0.1256   0.4824   0.1746   0.7649   0.1807   6.4358   1.3956   8.4223   1.0727 -1.986452 1.760182 
1 1 1   15   36   14 o   3.4288   1.0205   0.0572   0.1197   0.0208   0.1659   0.0967   0.1728   3.2133   1.3940   3.6443   1.4907 -0.4309976 2.040935 
1 1 1   15   36   15 o   3.5620   1.0137   0.0829   0.1170   0.1790   0.1621  -0.0214   0.1689   4.0840   1.5060   3.0400   1.3574 1.043923 2.027410 
1 1 1   15   36   16 o   5.6518   0.9981   0.3819   0.1125   0.3648   0.1553   0.4007   0.1632   5.5221   1.4032   5.7814   1.4199 -0.2593331 1.996209 
1 1 1   15   36   17 o   3.6453   1.0179   0.1027   0.1143   0.2058   0.1671   0.0119   0.1567   4.2319   1.5319   3.0587   1.3409 1.173188 2.035865 
1 1 1   15   36   18 o   7.9998   0.6608   0.6907   0.1045   0.5653   0.1446   0.8278   0.1512   7.1935   1.0048   8.8060   0.8586 -1.612498 1.321682 
1 1 1   15   36   19 o   3.7067   0.9445   0.0955   0.1074   0.2982   0.1550  -0.0912   0.1488   4.8725   1.4694   2.5409   1.1872 2.331615 1.889081 
1 1 1   15   36   20 f   5.9306   0.9022   0.4148   0.1027   0.3685   0.1335   0.4816   0.1606   5.5550   1.2343   6.3062   1.3161 -0.7511654 1.804365 
1 1 1   15   36   21 o   2.6923   0.8522  -0.0153   0.0957   0.0272   0.1314  -0.0633   0.1398   2.8572   1.2402   2.5273   1.1691 0.3299148 1.704369 
1 1 1   15   36   22 o   4.0882   0.9654   0.2115   0.0941   0.2444   0.1267   0.1711   0.1405   4.3963   1.3291   3.7801   1.4004 0.6161652 1.930734 
1 1 1   15   36   23 o   2.5471   0.8113  -0.0425   0.0896  -0.1229   0.1223   0.0506   0.1316   2.1313   1.0195   2.9630   1.2622 -0.8316643 1.622509 
1 1 1   15   36   24 o   3.1881   0.8894   0.0933   0.0859   0.1421   0.1201   0.0422   0.1230   3.5223   1.2962   2.8540   1.2181 0.6683083 1.778766 
1 1 1   15   36   25 o   2.5622   0.8033  -0.0010   0.0820   0.0103   0.1150  -0.0127   0.1169   2.6131   1.1469   2.5114   1.1251 0.1016829 1.606648 
1 1 1   15   36   26 o   4.0138   0.8051   0.1872   0.0778   0.0568   0.1104   0.3157   0.1096   2.8523   1.1823   5.1752   1.0931 -2.322932 1.610234 
1 1 1   15   36   27 o   3.5092   0.8433   0.1359   0.0754   0.2121   0.1079   0.0632   0.1054   4.1596   1.2189   2.8587   1.1658 1.300883 1.686612 
1 1 1   15   36   28 o   2.9913   0.8427   0.0725   0.0789   0.0129   0.1151   0.1253   0.1083   2.6282   1.1507   3.3544   1.2313 -0.7261736 1.685321 
1 1 1   15   36   29 f   3.9947   0.8654   0.1919   0.0756   0.2302   0.1139   0.1617   0.1011   4.3137   1.2486   3.6757   1.1986 0.6379948 1.730841 
1 1 1   15   36   30 o   2.6763   0.7960   0.0397   0.0724   0.0403   0.1018   0.0389   0.1031   2.6752   1.1234   2.6775   1.1280 -0.2348900E-02 1.591956 
1 1 1   15   36   31 o   2.2820   0.7178  -0.0335   0.0689   0.0441   0.0999  -0.1038   0.0951   2.6852   1.1195   1.8787   0.8987 0.8064797 1.435610 
1 1 1   15   36   32 o   2.6569   0.7274   0.0318   0.0638  -0.0690   0.0909   0.1297   0.0895   1.9606   0.9189   3.3532   1.1279 -1.392605 1.454884 
1 1 1   15   36   33 o   2.4211   0.7281   0.0215   0.0619   0.0375   0.0885   0.0061   0.0865   2.5383   1.0555   2.3039   1.0032 0.2344549 1.456210 
1 1 1   15   36   34 o   3.5856   0.7033   0.1470   0.0534   0.1931   0.0782   0.1067   0.0731   4.0896   0.9696   3.0816   1.0191 1.007952 1.406651 
1 1 1   15   36   35 o   2.9649   0.7110   0.0962   0.0508   0.0757   0.0726   0.1159   0.0712   2.7447   1.0083   3.1852   1.0026 -0.4405129 1.421911 
1 1 1   15   36   36 o   2.6388   0.6897   0.0670   0.0486   0.0844   0.0697   0.0505   0.0679   2.8204   0.9926   2.4571   0.9578 0.3633716 1.379325 
1 1 1   15   36   37 o   2.1594   0.6275   0.0090   0.0474  -0.0483   0.0676   0.0642   0.0664   1.7333   0.8062   2.5855   0.9619 -0.8521774 1.255065 
1 1 1   15   36   38 o   4.7411   0.4410   0.2360   0.0417   0.2263   0.0599   0.2453   0.0582   4.6376   0.6460   4.8446   0.6004 -0.2070532 0.8819253 
1 1 1   15   36   39 o   1.9168   0.5897  -0.0029   0.0428  -0.0237   0.0617   0.0164   0.0594   1.7833   0.8073   2.0503   0.8597 -0.2670674 1.179315 
1 1 1   15   36   40 o   2.5469   0.6325   0.0657   0.0402   0.0801   0.0578   0.0523   0.0559   2.7207   0.9065   2.3730   0.8823 0.3477511 1.264992 
1 1 1   15   37    0 o   3.0470   1.2361   0.1465   0.1665   0.1465   0.1665   0.1465   0.1665   3.0470   1.7481   3.0470   1.7481 0.000000 0.000000 
1 1 1   15   37    1 o   3.0001   0.9515  -0.0297   0.1186  -0.0521   0.1658  -0.0062   0.1698   2.8905   1.3137   3.1098   1.3768 -0.2192862 1.902954 
1 1 1   15   37    2 o   3.3613   0.9923   0.0310   0.1186  -0.0898   0.1653   0.1593   0.1703   2.7479   1.2712   3.9746   1.5242 -1.226765 1.984692 
1 1 1   15   37    3 o   7.9347   0.7385   0.6821   0.1172   0.6704   0.1640   0.6943   0.1674   7.8663   1.0426   8.0031   1.0460 -0.1367917 1.476913 
1 1 1   15   37    4 f   8.3722   0.7043   0.7535   0.1177   0.6970   0.1629   0.8152   0.1704   8.0338   1.0137   8.7106   0.9781 -0.6767254 1.408641 
1 1 1   15   37    5 o   9.6711   0.5976   0.9854   0.1153   0.8929   0.1589   1.0881   0.1675   9.1809   0.8655   10.161   0.8242 -0.9802303 1.195182 
1 1 1   15   37    6 o   3.9586   1.0556   0.1641   0.1142   0.1451   0.1587   0.1846   0.1645   3.8168   1.4693   4.1005   1.5161 -0.2837248 2.111214 
1 1 1   15   37    7 o   5.7516   1.0224   0.4047   0.1176   0.3681   0.1762   0.4341   0.1579   5.4412   1.5462   6.0620   1.3382 -0.6208391 2.044848 
1 1 1   15   37    8 o   4.3140   1.0465   0.2146   0.1135   0.1286   0.1623   0.2970   0.1588   3.7122   1.4718   4.9158   1.4882 -1.203627 2.093076 
1 1 1   15   37    9 o   6.2615   0.9111   0.4630   0.1129   0.2929   0.1572   0.6444   0.1623   4.8700   1.4819   7.6531   1.0605 -2.783154 1.822248 
1 1 1   15   37   10 o   6.6225   0.9403   0.5150   0.1198   0.4405   0.1604   0.6089   0.1802   6.0517   1.3588   7.1934   1.3001 -1.141752 1.880609 
1 1 1   15   37   11 o   3.4742   0.9970   0.0639   0.1220   0.2076   0.1633  -0.1174   0.1835   4.1849   1.5145   2.7635   1.2972 1.421415 1.994098 
1 1 1   15   37   12 o   3.5703   1.0079   0.1017   0.1162   0.2056   0.1604  -0.0131   0.1685   4.1465   1.5009   2.9941   1.3458 1.152380 2.015897 
1 1 1   15   37   13 f   5.3384   1.0253   0.3572   0.1119   0.3176   0.1495   0.4077   0.1688   5.0190   1.4233   5.6577   1.4761 -0.6387420 2.050532 
1 1 1   15   37   14 o   5.6489   1.0017   0.4137   0.1164   0.5138   0.1588   0.2975   0.1711   6.5476   1.2577   4.7501   1.5594 1.797558 2.003404 
1 1 1   15   37   15 o   2.6758   0.8676  -0.0505   0.1068  -0.0052   0.1489  -0.0985   0.1533   2.8325   1.2694   2.5190   1.1830 0.3134835 1.735156 
1 1 1   15   37   16 o   7.1651   0.7274   0.5806   0.1035   0.5031   0.1440   0.6636   0.1489   6.6207   1.0878   7.7096   0.9660 -1.088828 1.454817 
1 1 1   15   37   17 o   4.3867   0.9808   0.2339   0.1004   0.3539   0.1522   0.1416   0.1335   5.2224   1.4202   3.5510   1.3530 1.671391 1.961532 
1 1 1   15   37   18 o   2.9795   0.8897   0.0523   0.0918   0.0919   0.1323   0.0153   0.1276   3.2119   1.3073   2.7471   1.2071 0.4647567 1.779352 
1 1 1   15   37   19 o   2.8806   0.8512   0.0292   0.0876   0.1264   0.1257  -0.0626   0.1221   3.4169   1.3098   2.3444   1.0876 1.072498 1.702454 
1 1 1   15   37   20 o   2.3922   0.7787  -0.0611   0.0884   0.0009   0.1179  -0.1408   0.1337   2.5893   1.1467   2.1951   1.0539 0.3942692 1.557439 
1 1 1   15   37   21 o   4.2352   0.8743   0.2211   0.0787   0.2302   0.1114   0.2119   0.1112   4.3238   1.2293   4.1466   1.2435 0.1772413 1.748582 
1 1 1   15   37   22 o   4.3890   0.8658   0.2373   0.0788   0.2442   0.1070   0.2291   0.1165   4.4845   1.1780   4.2936   1.2692 0.1909475 1.731643 
1 1 1   15   37   23 o   2.8350   0.8117   0.0515   0.0749  -0.0103   0.1055   0.1144   0.1065   2.4117   1.0749   3.2583   1.2166 -0.8465705 1.623471 
1 1 1   15   37   24 o   7.1988   0.5263   0.5554   0.0754   0.4931   0.1065   0.6180   0.1067   6.7656   0.7872   7.6320   0.6989 -0.8663611 1.052657 
1 1 1   15   37   25 o   2.2514   0.7334  -0.0503   0.0764  -0.0301   0.1091  -0.0697   0.1070   2.3505   1.0675   2.1523   1.0060 0.1981325 1.466864 
1 1 1   15   37   26 o   4.3037   0.7916   0.2200   0.0714   0.3025   0.1034   0.1451   0.0986   5.0933   1.0513   3.5141   1.1837 1.579283 1.583149 
1 1 1   15   37   27 o   4.2395   0.7386   0.2134   0.0698   0.0954   0.1012   0.3209   0.0965   3.0768   1.1762   5.4022   0.8935 -2.325389 1.477124 
1 1 1   15   37   28 o   3.9333   0.7971   0.1853   0.0659   0.1791   0.0944   0.1913   0.0921   3.8647   1.1428   4.0020   1.1115 -0.1373184 1.594171 
1 1 1   15   37   29 o   5.6306   0.5379   0.3402   0.0605   0.3246   0.0859   0.3555   0.0852   5.4915   0.7823   5.7696   0.7384 -0.2781076 1.075756 
1 1 1   15   37   30 o   2.3934   0.7076   0.0258   0.0573   0.0011   0.0803   0.0514   0.0818   2.1998   0.9621   2.5871   1.0380 -0.3872964 1.415275 
1 1 1   15   37   31 o   2.3796   0.6933   0.0332   0.0534   0.0386   0.0764   0.0280   0.0746   2.4315   0.9921   2.3277   0.9687 0.1037512 1.386579 
1 1 1   15   37   32 o   2.0977   0.6457  -0.0051   0.0518   0.0281   0.0747  -0.0359   0.0720   2.3298   0.9695   1.8657   0.8533 0.4640913 1.291496 
1 1 1   15   37   33 o   3.2285   0.6854   0.1192   0.0478   0.1252   0.0683   0.1135   0.0669   3.3016   0.9703   3.1555   0.9683 0.1460776 1.370805 
1 1 1   15   37   34 o   3.5350   0.6171   0.1428   0.0450   0.0910   0.0637   0.1943   0.0635   2.8759   0.9514   4.1942   0.7863 -1.318327 1.234282 
1 1 1   15   37   35 o   1.9877   0.6014  -0.0054   0.0446   0.0408   0.0646  -0.0474   0.0616   2.3339   0.9276   1.6416   0.7658 0.6922573 1.202871 
1 1 1   15   37   36 o   2.2088   0.6204   0.0328   0.0418   0.0108   0.0598   0.0537   0.0584   2.0078   0.8531   2.4098   0.9010 -0.4019969 1.240761 
1 1 1   15   37   37 o   2.3803   0.6331   0.0492   0.0416   0.0698   0.0602   0.0303   0.0575   2.6054   0.9218   2.1552   0.8682 0.4501662 1.266230 
1 1 1   15   38    0 o   2.2622   1.0110   0.0531   0.1349   0.0531   0.1349   0.0531   0.1349   2.2622   1.4298   2.2622   1.4298 0.000000 0.000000 
1 1 1   15   38    1 o   3.1026   0.8917   0.0467   0.0959   0.1703   0.1351  -0.0788   0.1361   3.7805   1.3765   2.4247   1.1338 1.355778 1.783321 
1 1 1   15   38    2 o   3.1938   0.9184   0.0704   0.0968  -0.0163   0.1351   0.1620   0.1389   2.6646   1.2009   3.7231   1.3897 -1.058499 1.836700 
1 1 1   15   38    3 o   4.1147   0.9482   0.2064   0.0953   0.2992   0.1346   0.1131   0.1350   4.8615   1.3417   3.3679   1.3401 1.493616 1.896364 
1 1 1   15   38    4 o   4.2405   0.9186   0.2218   0.0937   0.3316   0.1303   0.1041   0.1349   5.1768   1.2674   3.3041   1.3300 1.872731 1.837144 
1 1 1   15   38    5 f   3.2441   0.9258   0.0928   0.0943   0.0486   0.1322   0.1387   0.1345   2.9559   1.2623   3.5324   1.3546 -0.5765111 1.851572 
1 1 1   15   38    6 o   2.8436   0.8773   0.0242   0.0947   0.0465   0.1340   0.0019   0.1338   2.9572   1.2671   2.7301   1.2138 0.2270730 1.754667 
1 1 1   15   38    7 o   2.5368   0.8184  -0.0360   0.0924  -0.0432   0.1287  -0.0284   0.1327   2.4877   1.1390   2.5860   1.1753 -0.9834552E-01 1.636708 
1 1 1   15   38    8 o   2.6706   0.8459  -0.0234   0.0971  -0.1091   0.1436   0.0487   0.1317   2.3873   1.1282   2.9538   1.2608 -0.5665212 1.691862 
1 1 1   15   38    9 o   3.1483   0.9129   0.0823   0.0924   0.0558   0.1319   0.1078   0.1294   2.9944   1.2692   3.3022   1.3124 -0.3077769 1.825766 
1 1 1   15   38   10 o   7.0399   0.6150   0.5421   0.0865   0.5166   0.1211   0.5687   0.1237   6.8620   0.8821   7.2179   0.8571 -0.3559818 1.229912 
1 1 1   15   38   11 o   6.4852   0.7190   0.4816   0.0896   0.5029   0.1192   0.4539   0.1357   6.7724   0.8798   6.1980   1.1375 0.5744510 1.438038 
1 1 1   15   38   12 o   2.9709   0.8535   0.0523   0.0861   0.1392   0.1182  -0.0458   0.1256   3.4949   1.2861   2.4469   1.1224 1.048043 1.707018 
1 1 1   15   38   13 o   6.2998   0.6739   0.4468   0.0822   0.5084   0.1165   0.3857   0.1160   6.8268   0.8535   5.7729   1.0430 1.053904 1.347714 
1 1 1   15   38   14 o   2.9405   0.8629   0.0531   0.0856   0.1101   0.1224  -0.0015   0.1198   3.2868   1.2853   2.5942   1.1515 0.6926625 1.725705 
1 1 1   15   38   15 o   6.7175   0.6186   0.4952   0.0827   0.4417   0.1166   0.5493   0.1173   6.3188   0.9229   7.1162   0.8239 -0.7973204 1.237188 
1 1 1   15   38   16 o   3.0128   0.8759   0.0713   0.0850   0.0791   0.1197   0.0634   0.1207   3.0597   1.2443   2.9659   1.2331 0.9380198E-01 1.751832 
1 1 1   15   38   17 o   3.2542   0.8998   0.0939   0.0877   0.1685   0.1298   0.0313   0.1190   3.7473   1.3509   2.7611   1.1889 0.9861658 1.799587 
1 1 1   15   38   18 o   2.5507   0.7956  -0.0150   0.0833   0.0582   0.1151  -0.0954   0.1207   2.8949   1.2041   2.2065   1.0401 0.6883667 1.591119 
1 1 1   15   38   19 f   2.5216   0.8004  -0.0161   0.0836  -0.0320   0.1122   0.0038   0.1252   2.3744   1.0796   2.6688   1.1819 -0.2944624 1.600763 
1 1 1   15   38   20 o   3.8267   0.9694   0.1736   0.0929   0.1487   0.1200   0.2110   0.1469   3.5758   1.2978   4.0775   1.4403 -0.5017133 1.938748 
1 1 1   15   38   21 f   8.3268   0.5638   0.7120   0.0909   0.9027   0.1538   0.6096   0.1128   9.1044   0.8448   7.5492   0.7469 1.555280 1.127645 
1 1 1   15   38   22 o   5.0754   0.8244   0.3064   0.0824   0.3835   0.1224   0.2425   0.1114   5.7062   1.1118   4.4447   1.2174 1.261576 1.648726 
1 1 1   15   38   23 o   3.1600   0.7796   0.0951   0.0707  -0.0199   0.1058   0.1880   0.0951   2.3647   1.0643   3.9554   1.1395 -1.590741 1.559253 
1 1 1   15   38   24 o   3.2606   0.7928   0.1161   0.0647   0.1650   0.0928   0.0698   0.0903   3.7180   1.1400   2.8032   1.1020 0.9148681 1.585561 
1 1 1   15   38   25 o   2.1400   0.6822  -0.0253   0.0622  -0.0459   0.0889  -0.0056   0.0870   2.0426   0.9401   2.2374   0.9887 -0.1948049 1.364354 
1 1 1   15   38   26 o   2.0468   0.6598  -0.0441   0.0602   0.0045   0.0893  -0.0844   0.0814   2.3246   1.0156   1.7691   0.8424 0.5554491 1.319516 
1 1 1   15   38   27 o   2.9826   0.7307   0.0961   0.0541   0.0693   0.0776   0.1214   0.0756   2.7128   1.0322   3.2524   1.0344 -0.5395732 1.461312 
1 1 1   15   38   28 o   4.3239   0.6040   0.2092   0.0510   0.1699   0.0728   0.2471   0.0715   3.8397   0.9521   4.8080   0.7435 -0.9683380 1.208005 
1 1 1   15   38   29 o   2.6124   0.7068   0.0614   0.0523   0.0781   0.0706   0.0413   0.0778   2.7582   0.9963   2.4665   1.0030 0.2916441 1.413687 
1 1 1   15   38   30 o   2.4175   0.6759   0.0437   0.0488   0.0634   0.0704   0.0253   0.0678   2.6050   0.9853   2.2301   0.9254 0.3748190 1.351701 
1 1 1   15   38   31 o   2.5682   0.6739   0.0635   0.0460   0.0634   0.0662   0.0635   0.0640   2.5758   0.9600   2.5605   0.9461 0.1530123E-01 1.347848 
1 1 1   15   38   32 o   2.0179   0.6064  -0.0008   0.0448   0.0427   0.0644  -0.0415   0.0623   2.3497   0.9284   1.6862   0.7802 0.6634974 1.212751 
1 1 1   15   38   33 o   1.6213   0.5408  -0.0616   0.0457  -0.0568   0.0668  -0.0659   0.0627   1.6757   0.7858   1.5670   0.7431 0.1087003 1.081509 
1 1 1   15   39    0 o   1.4934   0.7395  -0.0793   0.1105  -0.0793   0.1105  -0.0793   0.1105   1.4934   1.0459   1.4934   1.0459 0.000000 0.000000 
1 1 1   15   39    1 o   3.3731   0.8647   0.1237   0.0775   0.1732   0.1099   0.0747   0.1092   3.7807   1.2496   2.9655   1.1954 0.8151834 1.729326 
1 1 1   15   39    2 o   2.6897   0.8170   0.0282   0.0793   0.0439   0.1115   0.0122   0.1127   2.7770   1.1716   2.6024   1.1390 0.1746106 1.633960 
1 1 1   15   39    3 o   3.3738   0.8555   0.1183   0.0779   0.0451   0.1088   0.1953   0.1117   2.7638   1.1613   3.9838   1.2566 -1.220006 1.710980 
1 1 1   15   39    4 o   3.7539   0.8623   0.1676   0.0773   0.2256   0.1084   0.1078   0.1101   4.2906   1.2109   3.2173   1.2280 1.073338 1.724624 
1 1 1   15   39    5 o   5.0586   0.7773   0.3026   0.0764   0.2832   0.1083   0.3219   0.1079   4.8684   1.1326   5.2489   1.0649 -0.3804321 1.554651 
1 1 1   15   39    6 o   3.9300   0.8734   0.1882   0.0771   0.1616   0.1085   0.2154   0.1095   3.6736   1.2417   4.1865   1.2284 -0.5128367 1.746701 
1 1 1   15   39    7 o   2.5362   0.7790   0.0076   0.0747  -0.0332   0.1042   0.0507   0.1072   2.2839   1.0389   2.7884   1.1610 -0.5045099 1.558009 
1 1 1   15   39    8 o   6.5106   0.5748   0.4616   0.0732   0.3530   0.1022   0.5761   0.1048   5.6606   0.9025   7.3605   0.7122 -1.699865 1.149695 
1 1 1   15   39    9 o   4.6765   0.8187   0.2698   0.0777   0.2012   0.1150   0.3273   0.1053   4.0326   1.2757   5.3204   1.0265 -1.287869 1.637401 
1 1 1   15   39   10 o   6.5898   0.5427   0.4660   0.0715   0.4816   0.1020   0.4509   0.1003   6.7022   0.7607   6.4773   0.7743 0.2248726 1.085462 
1 1 1   15   39   11 o   3.5507   0.8209   0.1414   0.0726   0.0623   0.1025   0.2211   0.1029   2.8312   1.1514   4.2701   1.1703 -1.438891 1.641730 
1 1 1   15   39   12 o   4.1072   0.8477   0.2063   0.0739   0.2147   0.0999   0.1962   0.1099   4.2173   1.1522   3.9971   1.2437 0.2201405 1.695435 
1 1 1   15   39   13 o   2.6547   0.7829   0.0375   0.0703   0.0743   0.0990  -0.0001   0.1000   2.8980   1.1493   2.4114   1.0634 0.4866199 1.565786 
1 1 1   15   39   14 o   4.7184   0.7449   0.2613   0.0686   0.2468   0.0980   0.2751   0.0960   4.5651   1.0876   4.8717   1.0182 -0.3066034 1.489825 
1 1 1   15   39   15 o   3.1099   0.8517   0.0958   0.0756   0.1007   0.1093   0.0914   0.1046   3.1575   1.2187   3.0623   1.1901 0.9524798E-01 1.703366 
1 1 1   15   39   16 o   2.9431   0.8188   0.0677   0.0752  -0.0021   0.1089   0.1315   0.1041   2.4898   1.1025   3.3963   1.2110 -0.9065430 1.637697 
1 1 1   15   39   17 o   2.7855   0.8268   0.0433   0.0795  -0.0025   0.1198   0.0793   0.1062   2.5896   1.1503   2.9813   1.1879 -0.3917513 1.653604 
1 1 1   15   39   18 o   4.2886   0.8415   0.2254   0.0797   0.1318   0.1140   0.3147   0.1114   3.4240   1.2630   5.1532   1.1123 -1.729191 1.682924 
1 1 1   15   39   19 o   3.3445   0.8514   0.1254   0.0735   0.1021   0.1059   0.1470   0.1020   3.1540   1.2041   3.5349   1.2039 -0.3809454 1.702744 
1 1 1   15   39   20 o   2.8494   0.8237   0.0567   0.0766   0.0981   0.1050   0.0097   0.1119   3.1169   1.1964   2.5820   1.1324 0.5349090 1.647326 
1 1 1   15   39   21 o   2.8214   0.8180   0.0587   0.0736   0.0541   0.1011   0.0639   0.1075   2.7640   1.1369   2.8789   1.1763 -0.1148593 1.635958 
1 1 1   15   39   22 o   2.7274   0.7789   0.0570   0.0658   0.0726   0.0937   0.0417   0.0925   2.8495   1.1218   2.6053   1.0810 0.2442236 1.557895 
1 1 1   15   39   23 f   2.6633   0.7314   0.0441   0.0624   0.1175   0.0855  -0.0395   0.0912   3.2231   1.1025   2.1034   0.9614 1.119709 1.462780 
1 1 1   15   39   24 o   2.5939   0.7529   0.0369   0.0636   0.0002   0.0857   0.0817   0.0948   2.2583   0.9908   2.9295   1.1340 -0.6711812 1.505813 
1 1 1   15   39   25 o   2.8048   0.7771   0.0660   0.0663   0.0125   0.1018   0.1055   0.0874   2.5011   1.0885   3.1086   1.1094 -0.6075554 1.554206 
1 1 1   15   39   26 o   2.3022   0.7101   0.0032   0.0620  -0.0128   0.0872   0.0194   0.0881   2.1966   0.9783   2.4078   1.0295 -0.2111521 1.420148 
1 1 1   15   39   27 o   2.3425   0.7001   0.0213   0.0565   0.0370   0.0816   0.0067   0.0784   2.4706   1.0197   2.2144   0.9595 0.2561564 1.400194 
1 1 1   15   39   28 o   3.0451   0.7673   0.1011   0.0601   0.1247   0.0768   0.0637   0.0966   3.2900   1.0423   2.8003   1.1263 0.4897454 1.534597 
1 1 1   15   39   29 o   3.1565   0.6558   0.1119   0.0460   0.0719   0.0650   0.1522   0.0652   2.6589   0.9563   3.6541   0.8976 -0.9951193 1.311607 
1 1 1   15   39   30 o   2.9676   0.6726   0.0983   0.0465   0.0685   0.0685   0.1238   0.0633   2.6440   0.9780   3.2913   0.9236 -0.6472681 1.345228 
1 1 1   15   40    0 o   5.8418   0.6672   0.3785   0.1031   0.3785   0.1031   0.3785   0.1031   5.8418   0.9436   5.8418   0.9436 0.000000 0.000000 
1 1 1   15   40    1 o   5.3299   0.6903   0.3217   0.0720   0.3081   0.1028   0.3348   0.1007   5.1538   1.0340   5.5061   0.9149 -0.3523006 1.380606 
1 1 1   15   40    2 o   2.2589   0.7357  -0.0509   0.0773  -0.0568   0.1091  -0.0451   0.1095   2.2313   1.0325   2.2864   1.0485 -0.5516052E-01 1.471470 
1 1 1   15   40    3 o   4.0065   0.8493   0.1953   0.0737   0.1730   0.1037   0.2179   0.1048   3.7839   1.2129   4.2292   1.1892 -0.4452972 1.698577 
1 1 1   15   40    4 o   4.3997   0.8019   0.2325   0.0729   0.1653   0.1020   0.3027   0.1042   3.7102   1.2043   5.0893   1.0592 -1.379071 1.603762 
1 1 1   15   40    5 o   2.8982   0.8282   0.0690   0.0744   0.0706   0.1036   0.0673   0.1068   2.9000   1.1662   2.8965   1.1762 0.3437042E-02 1.656312 
1 1 1   15   40    6 o   2.6023   0.7668   0.0067   0.0734   0.1065   0.1034  -0.0948   0.1042   3.1807   1.1968   2.0239   0.9588 1.156730 1.533511 
1 1 1   15   40    7 o   3.9639   0.8426   0.1908   0.0723   0.1785   0.1024   0.2031   0.1021   3.8388   1.2017   4.0891   1.1816 -0.2502337 1.685266 
1 1 1   15   40    8 o   2.2908   0.7334  -0.0356   0.0735   0.0090   0.1046  -0.0792   0.1034   2.5091   1.0977   2.0725   0.9730 0.4365878 1.466827 
1 1 1   15   40    9 o   4.0656   0.7974   0.1992   0.0686   0.2438   0.0958   0.1522   0.0984   4.5478   1.0699   3.5834   1.1825 0.9644063 1.594735 
1 1 1   15   40   10 o   3.3810   0.8472   0.1163   0.0750   0.2008   0.1132   0.0501   0.1002   4.0327   1.2639   2.7294   1.1284 1.303291 1.694319 
1 1 1   15   40   11 o   2.7286   0.8024   0.0314   0.0758   0.1016   0.1094  -0.0333   0.1050   3.1647   1.2198   2.2924   1.0428 0.8723512 1.604797 
1 1 1   15   40   12 o   2.5090   0.7768   0.0066   0.0747   0.0246   0.1066  -0.0108   0.1047   2.6174   1.1262   2.4007   1.0703 0.2166348 1.553686 
1 1 1   15   40   13 o   2.2912   0.7474  -0.0533   0.0801  -0.0622   0.1154  -0.0451   0.1113   2.2761   1.0564   2.3063   1.0575 -0.3018975E-01 1.494736 
1 1 1   15   40   14 o   2.2775   0.7321  -0.0335   0.0732  -0.0489   0.1030  -0.0177   0.1041   2.1972   1.0115   2.3578   1.0588 -0.1606140 1.464267 
1 1 1   15   40   15 o   2.3371   0.7394  -0.0149   0.0712  -0.0194   0.1010  -0.0105   0.1004   2.3165   1.0415   2.3577   1.0499 -0.4120898E-01 1.478852 
1 1 1   15   40   16 o   2.4467   0.7507   0.0090   0.0687   0.0365   0.0981  -0.0176   0.0964   2.6184   1.1015   2.2750   1.0203 0.3434441 1.501407 
1 1 1   15   40   17 o   5.0375   0.6013   0.2811   0.0588   0.2602   0.0858   0.2996   0.0807   4.7899   0.9291   5.2850   0.7635 -0.4950876 1.202614 
1 1 1   15   40   18 o   2.2863   0.7023   0.0057   0.0602  -0.0116   0.0876   0.0212   0.0829   2.2075   0.9817   2.3650   1.0045 -0.1574817 1.404579 
1 1 1   15   40   19 o   3.5791   0.7314   0.1498   0.0556   0.1678   0.0784   0.1316   0.0789   3.7907   1.0136   3.3675   1.0546 0.4231586 1.462752 
1 1 1   15   40   20 o   2.7160   0.7264   0.0699   0.0541   0.0606   0.0748   0.0801   0.0785   2.6096   1.0080   2.8224   1.0463 -0.2128699 1.452893 
1 1 1   15   40   21 o   3.0403   0.7019   0.1003   0.0499   0.0713   0.0676   0.1348   0.0739   2.6688   0.9739   3.4118   1.0112 -0.7429769 1.403895 
1 1 1   15   40   22 o   1.8819   0.5982  -0.0251   0.0478   0.0043   0.0679  -0.0539   0.0673   2.0660   0.8941   1.6979   0.7949 0.3681461 1.196360 
1 1 1   15   40   23 o   1.7990   0.5763  -0.0272   0.0451  -0.0449   0.0645  -0.0102   0.0631   1.7022   0.7899   1.8959   0.8395 -0.1936967 1.152678 
1 1 1   15   40   24 o   2.0267   0.6184   0.0031   0.0463  -0.0241   0.0708   0.0236   0.0613   1.9157   0.8660   2.1377   0.8830 -0.2219753 1.236800 
1 1 1   15   40   25 o   1.7591   0.5692  -0.0329   0.0451  -0.0412   0.0641  -0.0247   0.0633   1.7166   0.7932   1.8017   0.8166 -0.8516848E-01 1.138414 
1 1 1   15   41    0 o   1.2480   0.6198  -0.0638   0.0788  -0.0638   0.0788  -0.0638   0.0788   1.2480   0.8766   1.2480   0.8766 0.000000 0.000000 
1 1 1   15   41    1 o   2.5912   0.6983   0.0479   0.0547   0.1080   0.0772  -0.0126   0.0775   3.1054   1.0475   2.0770   0.9235 1.028327 1.396504 
1 1 1   15   41    2 o   2.2996   0.6793   0.0140   0.0549   0.0620   0.0775  -0.0344   0.0778   2.6439   1.0250   1.9553   0.8916 0.6885513 1.358521 
1 1 1   15   41    3 o   7.0517   0.3627   0.5137   0.0511   0.4873   0.0720   0.5405   0.0725   6.8637   0.5247   7.2397   0.5009 -0.3760099 0.7254601 
1 1 1   15   41    4 o   2.7943   0.7293   0.0764   0.0549   0.1032   0.0773   0.0493   0.0779   3.0530   1.0477   2.5355   1.0148 0.5174658 1.458566 
1 1 1   15   41    5 o   2.2568   0.6886   0.0096   0.0567   0.0005   0.0806   0.0186   0.0799   2.1990   0.9626   2.3147   0.9849 -0.1156783 1.377201 
1 1 1   15   41    6 o   3.4902   0.7224   0.1373   0.0578   0.2089   0.0830   0.0697   0.0805   4.2447   0.9941   2.7357   1.0484 1.508939 1.444793 
1 1 1   15   41    7 o   5.6950   0.4768   0.3424   0.0543   0.3531   0.0782   0.3325   0.0754   5.7794   0.6769   5.6105   0.6717 0.1689057 0.9536186 
1 1 1   15   41    8 o   2.3849   0.6934   0.0087   0.0587  -0.0681   0.0826   0.0869   0.0835   1.8551   0.8707   2.9147   1.0793 -1.059562 1.386758 
1 1 1   15   41    9 o   2.1635   0.6742  -0.0066   0.0572  -0.0272   0.0811   0.0136   0.0807   2.0390   0.9241   2.2880   0.9820 -0.2489674 1.348445 
1 1 1   15   41   10 o   3.3085   0.7335   0.1262   0.0542   0.1144   0.0774   0.1377   0.0759   3.1748   1.0485   3.4422   1.0260 -0.2674701 1.467010 
1 1 1   15   41   11 o   2.4629   0.7175   0.0361   0.0568   0.0486   0.0856   0.0263   0.0760   2.5961   1.0534   2.3298   0.9744 0.2663169 1.434948 
1 1 1   15   41   12 o   2.8786   0.6982   0.0882   0.0495   0.1153   0.0701   0.0611   0.0700   3.1778   0.9940   2.5794   0.9806 0.5984588 1.396342 
1 1 1   15   41   13 o   2.4700   0.6741   0.0502   0.0482   0.0738   0.0676   0.0258   0.0687   2.6952   0.9745   2.2449   0.9318 0.4503107 1.348274 
1 1 1   15   41   14 o   2.9336   0.6959   0.0948   0.0488   0.1127   0.0664   0.0738   0.0719   3.1463   0.9646   2.7209   1.0032 0.4254329 1.391706 
1 1 1   15   41   15 o   2.4146   0.6658   0.0480   0.0465   0.0545   0.0658   0.0414   0.0656   2.4791   0.9485   2.3501   0.9345 0.1289887 1.331532 
1 1 1   15   41   16 o   3.3647   0.6411   0.1289   0.0441   0.1380   0.0637   0.1205   0.0612   3.4769   0.9066   3.2525   0.9068 0.2244172 1.282277 
1 1 1   15   41   17 o   2.0219   0.6101  -0.0112   0.0490  -0.1006   0.0774   0.0485   0.0633   1.6485   0.7939   2.3953   0.9267 -0.7468174 1.220261 
1 1 1   15   41   18 o   1.8229   0.5770  -0.0215   0.0441  -0.0502   0.0629   0.0061   0.0618   1.6483   0.7709   1.9976   0.8586 -0.3493885 1.153918 
1 1 1   15   41   19 o   1.9407   0.5949   0.0015   0.0427   0.0039   0.0607  -0.0007   0.0600   1.9635   0.8473   1.9179   0.8352 0.4567158E-01 1.189734 
1 1 1   15   41   20 o   2.1626   0.6439   0.0175   0.0470   0.0108   0.0622   0.0264   0.0719   2.0395   0.8681   2.2857   0.9511 -0.2461972 1.287719 
1 1 1   15   42    0 o   5.6093   0.3821   0.3289   0.0596   0.3289   0.0596   0.3289   0.0596   5.6093   0.5403   5.6093   0.5403 0.000000 0.000000 
1 1 1   15   42    1 o   2.4256   0.6852   0.0436   0.0504   0.0522   0.0709   0.0349   0.0716   2.4994   0.9778   2.3519   0.9602 0.1474471 1.370396 
1 1 1   15   42    2 o   2.4854   0.6716   0.0453   0.0496  -0.0024   0.0701   0.0932   0.0703   2.0485   0.8975   2.9222   0.9994 -0.8736427 1.343241 
1 1 1   15   42    3 o   2.6098   0.6976   0.0637   0.0499   0.0674   0.0709   0.0600   0.0702   2.6498   0.9923   2.5698   0.9807 0.8005571E-01 1.395169 
1 1 1   15   42    4 o   4.2197   0.5750   0.1980   0.0468   0.2120   0.0662   0.1841   0.0661   4.3861   0.7825   4.0534   0.8428 0.3326621 1.150082 
1 1 1   15   42    5 o   2.6821   0.6830   0.0696   0.0486   0.1037   0.0684   0.0350   0.0690   3.0385   0.9861   2.3257   0.9452 0.7128191 1.365923 
1 1 1   15   42    6 o   2.4632   0.6687   0.0490   0.0479   0.0794   0.0672   0.0177   0.0682   2.7536   0.9740   2.1728   0.9165 0.5808227 1.337362 
1 1 1   15   42    7 o   2.2574   0.6439   0.0329   0.0452   0.0181   0.0640   0.0475   0.0638   2.1240   0.8914   2.3908   0.9295 -0.2667890 1.287847 
1 1 1   15   42    8 o   1.7004   0.5558  -0.0427   0.0449  -0.0298   0.0634  -0.0556   0.0635   1.7719   0.8071   1.6289   0.7643 0.1430197 1.111593 
1 1 1   15   42    9 o   1.9717   0.5918  -0.0062   0.0438   0.0449   0.0620  -0.0574   0.0620   2.3477   0.9155   1.5957   0.7502 0.7520455 1.183580 
1 1 1   15   42   10 o   1.7477   0.5600  -0.0362   0.0439  -0.0793   0.0624   0.0059   0.0617   1.5009   0.7205   1.9945   0.8576 -0.4936070 1.120067 
1 1 1   15   42   11 o   1.9798   0.5966   0.0063   0.0423  -0.0139   0.0606   0.0256   0.0591   1.8309   0.8153   2.1287   0.8713 -0.2978841 1.193275 
1 1 1   15   42   12 o   2.3841   0.6347   0.0477   0.0423   0.0220   0.0587   0.0754   0.0610   2.0919   0.8644   2.6763   0.9298 -0.5844045 1.269498 
1 1 1   16    1    0 o  786.508   3.8686  6188.36   86.050  6188.36   86.050  6188.36   86.050  786.508   5.4710  786.508   5.4710 0.000000 0.000000 
1 1 1   16    1    1 o  724.855   3.5813  5256.21   51.917  5238.16   73.093  5274.58   73.753  723.600   5.0507  726.110   5.0787 -2.509155 7.162540 
1 1 1   16    1    2 o  500.996   2.5364  2510.47   25.414  2504.60   35.849  2516.40   36.033  500.408   3.5820  501.584   3.5919 -1.176086 5.072717 
1 1 1   16    1    3 o  383.502   2.0200  1470.68   15.492  1485.53   22.131  1456.41   21.693  385.400   2.8712  381.604   2.8423 3.795624 4.040093 
1 1 1   16    1    4 o  245.568   2.0613  600.948   10.044  586.599   13.320  619.865   15.293  242.183   2.7499  248.952   3.0715 -6.768677 4.122635 
1 1 1   16    1    5 o  521.623   2.6315  2720.83   27.447  2752.86   39.308  2690.34   38.343  524.618   3.7463  518.628   3.6965 5.989746 5.263031 
1 1 1   16    1    6 o  565.184   2.8291  3194.67   31.975  3167.56   44.783  3222.86   45.670  562.739   3.9790  567.629   4.0229 -4.889709 5.658266 
1 1 1   16    1    7 o  487.598   2.8416  2377.99   27.710  2364.42   38.953  2391.90   39.426  486.190   4.0059  489.006   4.0312 -2.816376 5.683149 
1 1 1   16    1    8 o  602.540   3.0006  3630.97   36.154  3598.19   50.594  3665.17   51.681  599.763   4.2179  605.317   4.2689 -5.554382 6.001154 
1 1 1   16    1    9 o  559.427   2.8010  3129.67   31.333  3097.11   43.781  3163.85   44.861  556.446   3.9340  562.408   3.9883 -5.962036 5.602040 
1 1 1   16    1   10 o  591.753   3.3311  3501.07   39.334  3531.41   57.714  3474.76   53.751  594.139   4.8569  589.368   4.5601 4.770569 6.662142 
1 1 1   16    1   11 o  766.415   3.9377  5876.18   60.350  5827.06   84.503  5927.32   86.218  763.149   5.5365  769.682   5.6009 -6.532837 7.875430 
1 1 1   16    1   12 o  513.683   3.1952  2634.76   32.483  2606.31   42.833  2673.27   49.834  510.439   4.1957  516.928   4.8202 -6.489471 6.390495 
1 1 1   16    1   13 f  595.647   3.1011  3548.24   36.934  3506.86   51.539  3591.92   52.953  592.080   4.3524  599.214   4.4186 -7.133850 6.202170 
1 1 1   16    1   14 o  168.116   2.0727  282.710   6.9369  282.366   10.315  282.994   9.3727  168.021   3.0697  168.211   2.7860 -0.1897430 4.145466 
1 1 1   16    1   15 o  162.093   1.6602  263.175   5.2951  265.053   6.9091  260.501   8.2430  162.796   2.1220  161.389   2.5538 1.407455 3.320348 
1 1 1   16    1   16 o  501.778   2.6460  2518.64   26.554  2518.06   37.513  2519.23   37.595  501.720   3.7384  501.836   3.7457 -0.1159058 5.292075 
1 1 1   16    1   17 f  504.145   2.8001  2541.89   28.066  2535.89   37.672  2549.37   42.073  503.487   3.7411  504.803   4.1673 -1.315002 5.600176 
1 1 1   16    1   18 o  166.936   1.7903  277.726   5.9397  270.269   7.9205  287.309   8.9788  164.386   2.4091  169.486   2.6488 -5.100159 3.580513 
1 1 1   16    1   19 o  259.187   1.6776  671.304   8.6679  678.853   12.819  664.946   11.765  260.527   2.4602  257.848   2.2814 2.679413 3.355208 
1 1 1   16    1   20 o  361.782   1.8973  1309.12   13.728  1310.80   19.407  1307.45   19.422  362.014   2.6805  361.551   2.6859 0.4628601 3.794587 
1 1 1   16    1   21 o  398.863   2.0548  1590.62   16.385  1569.34   22.783  1613.42   23.581  396.102   2.8759  401.624   2.9358 -5.521759 4.109659 
1 1 1   16    1   22 o  386.859   1.9967  1496.56   15.445  1515.89   22.117  1478.15   21.579  389.297   2.8406  384.421   2.8067 4.875336 3.993340 
1 1 1   16    1   23 o  147.501   1.5460  217.284   4.5429  221.083   6.7545  214.145   6.1388  148.676   2.2715  146.326   2.0976 2.349594 3.091918 
1 1 1   16    1   24 o  586.797   2.9038  3445.31   34.078  3464.10   48.460  3426.92   47.931  588.379   4.1181  585.215   4.0951 3.163940 5.807647 
1 1 1   16    1   25 o  194.188   1.8390  379.452   6.9432  387.159   8.8854  367.367   11.127  196.742   2.2581  191.634   2.9032 5.108276 3.677992 
1 1 1   16    1   26 o  539.052   2.7346  2908.12   29.461  2900.24   42.432  2915.46   40.937  538.339   3.9410  539.765   3.7921 -1.425659 5.469197 
1 1 1   16    1   27 o  339.607   1.8956  1153.55   12.859  1158.19   18.674  1149.36   17.734  340.253   2.7441  338.960   2.6159 1.292999 3.791198 
1 1 1   16    1   28 o  494.351   2.8589  2445.61   28.076  2440.07   37.570  2452.63   42.251  493.745   3.8046  494.956   4.2682 -1.210449 5.717738 
1 1 1   16    1   29 o  146.036   1.6222  213.995   4.7162  221.064   6.4329  205.781   6.9348  148.655   2.1637  143.418   2.4177 5.237091 3.244492 
1 1 1   16    1   30 o  245.226   1.5230  601.563   7.4645  603.115   10.761  600.124   10.363  245.529   2.1914  244.923   2.1155 0.6059265 3.045947 
1 1 1   16    1   31 o  197.900   1.3796  392.095   5.4558  401.297   7.6183  382.408   7.8169  200.287   1.9019  195.513   1.9991 4.774475 2.759238 
1 1 1   16    1   32 o  206.628   1.4526  427.151   6.0030  431.500   8.5051  422.834   8.4739  207.676   2.0477  205.579   2.0610 2.096603 2.905282 
1 1 1   16    1   33 o   93.372   1.2876   87.812   2.3852   93.140   3.2389   81.499   3.5257   96.491   1.6783   90.253   1.9532 6.237457 2.575258 
1 1 1   16    1   34 o  100.174   0.9977  100.381   1.9987  101.565   2.8295   99.201   2.8237  100.764   1.4040   99.584   1.4177 1.180206 1.995309 
1 1 1   16    1   35 o  218.358   1.2967  476.970   5.6623  486.080   8.0784  468.172   7.9387  220.407   1.8326  216.309   1.8351 4.098267 2.593426 
1 1 1   16    1   36 o   73.974   1.0024   54.977   1.4721   56.906   1.9861   52.626   2.1931   75.422   1.3166   72.526   1.5119 2.896408 2.004842 
1 1 1   16    1   37 o   48.258   1.1087   23.231   1.0673   22.365   1.4479   24.260   1.5793   47.278   1.5313   49.239   1.6037 -1.960976 2.217370 
1 1 1   16    1   38 o  168.662   1.0476  284.687   3.5329  286.446   4.9452  282.853   5.0489  169.196   1.4614  168.128   1.5015 1.067215 2.095262 
1 1 1   16    1   39 o  110.870   0.8014  123.004   1.7764  124.404   2.4878  121.547   2.5372  111.515   1.1155  110.226   1.1509 1.289436 1.602767 
1 1 1   16    1   40 o  167.759   1.1514  281.298   3.8461  277.607   5.1854  285.811   5.7344  166.544   1.5568  168.974   1.6968 -2.429657 2.302781 
1 1 1   16    1   41 f   73.078   0.9799   53.503   1.4272   54.173   1.9460   52.723   2.0994   73.576   1.3224   72.580   1.4463 0.9962234 1.959759 
1 1 1   16    1   42 o   55.126   1.1044   30.439   1.2167   30.925   1.6947   29.923   1.7478   55.581   1.5245   54.671   1.5985 0.9102859 2.208892 
1 1 1   16    1   43 o  115.600   0.9405  133.742   2.1739  133.380   3.0393  134.121   3.1107  115.440   1.3164  115.759   1.3436 -0.3183136 1.881005 
1 1 1   16    1   44 o  134.274   0.9893  180.504   2.6566  182.085   3.7544  178.918   3.7595  134.864   1.3919  133.684   1.4061 1.179810 1.978520 
1 1 1   16    1   45 o   39.100   1.4489   15.352   1.1299   15.675   1.5508   14.987   1.6496   39.543   1.9609   38.657   2.1336 0.8863907 2.897838 
1 1 1   16    1   46 o   38.692   1.2943   15.020   1.0007   15.501   1.4029   14.522   1.4280   39.326   1.7836   38.059   1.8760 1.267174 2.588571 
1 1 1   16    1   47 o   66.368   0.8766   44.090   1.1631   43.631   1.6210   44.578   1.6700   66.012   1.2278   66.723   1.2514 -0.7108688 1.753141 
1 1 1   16    1   48 o   46.906   0.9932   22.052   0.9298   23.960   1.3261   20.207   1.3040   48.905   1.3558   44.906   1.4519 3.998665 1.986480 
1 1 1   16    1   49 o   51.873   0.8718   26.971   0.9038   27.772   1.2693   26.147   1.2874   52.656   1.2053   51.089   1.2599 1.567291 1.743582 
1 1 1   16    1   50 o   21.900   1.4777   4.9099   0.6352   5.6957   0.8717   4.0203   0.9275   23.816   1.8301   19.984   2.3206 3.832148 2.955377 
1 1 1   16    1   51 o   49.381   0.6745   24.419   0.6657   24.415   0.9596   24.423   0.9243   49.376   0.9718   49.386   0.9358 -0.9990692E-02 1.349099 
1 1 1   16    1   52 o   30.918   0.8069   9.5898   0.4984   10.078   0.7029   9.0968   0.7067   31.711   1.1084   30.125   1.1730 1.586315 1.613787 
1 1 1   16    1   53 f   39.236   0.6362   15.399   0.4986   15.016   0.6852   15.830   0.7270   38.719   0.8849   39.752   0.9144 -1.032482 1.272411 
1 1 1   16    1   54 o   19.394   1.2199   3.8708   0.4554   3.4669   0.7305   4.1276   0.5825   18.526   1.9715   20.262   1.4373 -1.736254 2.439804 
1 1 1   16    1   55 o   42.145   0.5222   17.789   0.4400   18.450   0.6259   17.144   0.6186   42.919   0.7291   41.370   0.7476 1.548450 1.044331 
1 1 1   16    1   56 o   26.099   0.6356   6.8423   0.3304   6.9541   0.4495   6.7110   0.4873   26.335   0.8534   25.863   0.9421 0.4719219 1.271170 
1 1 1   16    1   57 o   37.898   0.5712   14.449   0.4015   14.520   0.4851   14.295   0.7155   38.068   0.6371   37.728   0.9483 0.3400230 1.142429 
1 1 1   16    1   58 o   19.120   0.6563   3.7350   0.2457   4.0470   0.3250   3.3185   0.3754   20.079   0.8092   18.161   1.0335 1.918428 1.312601 
1 1 1   16    1   59 f   8.8201   1.2927   0.8304   0.2173   0.8582   0.2817   0.7896   0.3415   9.0469   1.6150   8.5934   2.0190 0.4535255 2.585392 
1 1 1   16    1   60 o   17.004   0.5849   2.9626   0.1869   3.0764   0.2306   2.7451   0.3190   17.507   0.6587   16.501   0.9666 1.005362 1.169719 
1 1 1   16    1   61 o   16.583   0.4771   2.8147   0.1380   2.8706   0.1608   2.6583   0.2689   16.922   0.4750   16.243   0.8276 0.6785107 0.9542233 
1 1 1   16    1   62 o   28.843   0.3035   8.3968   0.1734   8.8257   0.2333   7.8679   0.2591   29.677   0.3931   28.009   0.4626 1.667980 0.6070643 
1 1 1   16    1   63 o   15.747   0.6491   2.5536   0.1806   2.4282   0.3449   2.6009   0.2121   15.425   1.1179   16.070   0.6598 -0.6450491 1.298132 
1 1 1   16    1   64 o   9.4113   0.8313   0.9069   0.1518   0.9241   0.2474   0.8965   0.1922   9.4522   1.3089   9.3704   1.0253 0.8184814E-01 1.662678 
1 1 1   16    1   65 o   15.418   0.4635   2.4242   0.1298   2.3555   0.2385   2.4531   0.1548   15.225   0.7832   15.612   0.4957 -0.3869228 0.9269274 
1 1 1   16    1   66 o   3.7537   1.1112   0.0394   0.1373   0.1196   0.2217  -0.0105   0.1749   4.2376   1.7053   3.2697   1.4250 0.9679630 2.222322 
1 1 1   16    1   67 f   4.7440   0.9803   0.2595   0.1139   0.0341   0.1901   0.3858   0.1423   3.5645   1.5177   5.9234   1.2411 -2.358882 1.960562 
1 1 1   16    1   68 o   3.9485   1.0437   0.1479   0.1117   0.1095   0.1704   0.1768   0.1480   3.7800   1.5051   4.1171   1.4464 -0.3371739 2.087393 
1 1 1   16    1   69 o   10.794   0.4341   1.2866   0.0840   0.9511   0.1445   1.4581   0.1033   9.5830   0.7540   12.006   0.4303 -2.422841 0.8681186 
1 1 1   16    1   70 o   9.8376   0.5196   0.9345   0.0954   0.8171   0.1132   1.2217   0.1771   8.9008   0.6361   10.774   0.8217 -1.873678 1.039147 
1 1 1   16    1   71 o   2.7125   0.8351   0.0139   0.0841   0.0147   0.1110   0.0128   0.1288   2.6371   1.1420   2.7879   1.2188 -0.1507964 1.670192 
1 1 1   16    1   72 o   4.1486   0.8951   0.2146   0.0860   0.1314   0.1262   0.2867   0.1174   3.4557   1.3158   4.8416   1.2139 -1.385811 1.790238 
1 1 1   16    1   73 o   5.7799   0.6746   0.3786   0.0751   0.3472   0.1119   0.4043   0.1014   5.4586   1.0627   6.1012   0.8311 -0.6425424 1.349107 
1 1 1   16    1   74 o   6.3132   0.5972   0.4359   0.0715   0.4264   0.1206   0.4410   0.0888   6.1730   0.9765   6.4535   0.6877 -0.2804623 1.194400 
1 1 1   16    1   75 o   4.7324   0.7028   0.2610   0.0642   0.2337   0.0955   0.2835   0.0868   4.4420   1.0831   5.0229   0.8958 -0.5809345 1.405516 
1 1 1   16    1   76 o   5.5913   0.4858   0.3317   0.0541   0.3234   0.0799   0.3386   0.0734   5.5096   0.7247   5.6730   0.6471 -0.1634665 0.9716004 
1 1 1   16    1   77 o   3.4781   0.7097   0.1394   0.0520   0.1543   0.0771   0.1270   0.0704   3.6344   1.0195   3.3218   0.9876 0.3126395 1.419377 
1 1 1   16    1   78 o   2.6044   0.6744   0.0601   0.0485   0.0172   0.0684   0.1036   0.0689   2.1706   0.9167   3.0382   0.9894 -0.8676224 1.348777 
1 1 1   16    1   79 o   2.0000   0.6316  -0.0150   0.0514  -0.0071   0.0694  -0.0246   0.0766   2.0063   0.8853   1.9937   0.9011 0.1260638E-01 1.263232 
1 1 1   16    2    0 f   65.726   2.1952   43.491   4.0614   43.491   4.0614   43.491   4.0614   65.726   3.1045   65.726   3.1045 0.000000 0.000000 
1 1 1   16    2    1 f  196.719   1.4680  386.948   5.7639  386.035   7.8976  387.989   8.4315  196.471   2.0099  196.967   2.1403 -0.4957123 2.936074 
1 1 1   16    2    2 o  536.459   2.7032  2877.66   28.995  2841.31   40.454  2916.05   41.580  532.977   3.7951  539.941   3.8504 -6.963257 5.406331 
1 1 1   16    2    3 o  315.413   2.4921  994.781   15.708  988.332   21.761  1001.80   22.699  314.347   3.4613  316.479   3.5862 -2.132111 4.984101 
1 1 1   16    2    4 o  299.487   2.1646  894.416   12.896  921.626   19.388  872.826   17.270  303.558   3.1935  295.416   2.9230 8.142029 4.329259 
1 1 1   16    2    5 f  605.214   3.0197  3663.92   36.551  3669.98   51.756  3657.88   51.625  605.713   4.2723  604.714   4.2686 0.9993286 6.039333 
1 1 1   16    2    6 o  396.406   2.0758  1571.08   16.453  1592.94   23.595  1550.40   22.955  399.088   2.9561  393.724   2.9151 5.364105 4.151667 
1 1 1   16    2    7 o  359.339   2.2200  1291.41   15.954  1286.79   22.429  1296.14   22.698  358.689   3.1265  359.989   3.1526 -1.299988 4.440039 
1 1 1   16    2    8 o  875.085   4.2895  7662.58   75.074  7660.47  106.096  7664.69  106.246  874.965   6.0629  875.206   6.0698 -0.2401733 8.579076 
1 1 1   16    2    9 o  453.040   2.9296  2053.89   26.534  1997.39   37.669  2109.53   37.382  446.852   4.2150  459.229   4.0700 -12.37747 5.859270 
1 1 1   16    2   10 o  735.421   3.6255  5408.93   53.305  5338.50   74.189  5484.09   76.640  730.478   5.0781  740.365   5.1758 -9.887024 7.250933 
1 1 1   16    2   11 o  193.983   1.7678  377.325   6.8366  361.276   9.9438  391.712   9.4146  190.060   2.6160  197.906   2.3786 -7.846298 3.535642 
1 1 1   16    2   12 o  204.625   1.5362  418.206   6.2804  407.231   8.6500  430.441   9.1333  201.790   2.1433  207.460   2.2012 -5.670334 3.072304 
1 1 1   16    2   13 f  532.259   2.8651  2834.62   30.474  2850.19   42.318  2817.86   43.921  533.781   3.9640  530.737   4.1377 3.044373 5.730104 
1 1 1   16    2   14 o  198.849   1.8006  397.064   7.1001  408.920   9.5250  382.239   10.651  202.205   2.3553  195.493   2.7242 6.712097 3.601205 
1 1 1   16    2   15 o  644.079   3.3316  4150.61   42.915  4144.21   60.556  4157.08   60.828  643.581   4.7046  644.578   4.7184 -0.9975586 6.663125 
1 1 1   16    2   16 o  132.932   1.4931  176.614   3.9679  173.041   5.5122  180.456   5.7164  131.538   2.0953  134.326   2.1278 -2.788513 2.986258 
1 1 1   16    2   17 o   96.082   2.0068   92.128   3.7554   93.251   6.0596   91.427   4.7852   96.554   3.1379   95.610   2.5025 0.9440460 4.013597 
1 1 1   16    2   18 o  445.624   2.8683  1986.71   25.511  1986.44   37.291  1986.94   34.975  445.590   4.1845  445.659   3.9240 -0.6817627E-01 5.736524 
1 1 1   16    2   19 o  799.380   4.0960  6395.98   65.485  6407.92   92.749  6384.11   92.471  800.124   5.7959  798.637   5.7893 1.487000 8.191994 
1 1 1   16    2   20 o  380.720   2.0798  1449.71   15.836  1463.18   22.528  1436.56   22.265  382.467   2.9451  378.973   2.9375 3.494598 4.159641 
1 1 1   16    2   21 o  413.513   2.2237  1710.28   18.305  1708.62   24.720  1712.29   27.237  413.297   2.9906  413.729   3.2917 -0.4316406 4.447318 
1 1 1   16    2   22 o  184.692   1.7961  340.290   6.2705  343.918   10.836  338.464   7.6887  185.423   2.9218  183.960   2.0898 1.463135 3.592249 
1 1 1   16    2   23 o  316.655   1.6924  1001.91   10.710  1027.56   15.519  978.589   14.798  320.520   2.4209  312.791   2.3655 7.728455 3.384772 
1 1 1   16    2   24 o   80.867   1.5870   65.170   2.5614   69.121   3.7748   61.799   3.4869   83.130   2.2704   78.604   2.2180 4.526237 3.174031 
1 1 1   16    2   25 o  321.977   1.8183  1037.15   11.703  1032.98   16.813  1041.07   16.299  321.348   2.6160  322.607   2.5262 -1.258972 3.636601 
1 1 1   16    2   26 o  185.248   1.2862  343.184   4.7650  349.265   6.7795  337.248   6.6986  186.870   1.8140  183.627   1.8240 3.242905 2.572418 
1 1 1   16    2   27 o  226.418   1.3795  512.761   6.2467  515.964   8.8560  509.588   8.8126  227.122   1.9496  225.714   1.9522 1.407867 2.758971 
1 1 1   16    2   28 o  120.340   1.3098  144.825   3.1521  146.745   4.5015  142.979   4.4151  121.122   1.8583  119.558   1.8464 1.564102 2.619617 
1 1 1   16    2   29 o  326.730   1.9962  1067.18   12.999  1055.26   17.618  1081.43   19.259  324.738   2.7126  328.722   2.9293 -3.984192 3.992373 
1 1 1   16    2   30 o  202.569   1.4771  410.704   5.9784  414.974   8.2978  406.094   8.6211  203.667   2.0371  201.471   2.1395 2.195099 2.954211 
1 1 1   16    2   31 o  175.320   1.1905  307.061   4.1712  318.085   6.0435  297.030   5.7645  178.321   1.6945  172.319   1.6726 6.002045 2.380995 
1 1 1   16    2   32 o   22.559   3.3944   5.2764   1.4810   4.9208   2.0146   5.6947   2.1847   21.724   4.7668   23.395   4.8337 -1.671833 6.788743 
1 1 1   16    2   33 o  118.207   1.3392  139.581   3.0848  140.795   4.9660  138.819   3.9363  118.618   2.0933  117.796   1.6708 0.8211212 2.678333 
1 1 1   16    2   34 o  228.671   1.2854  523.196   5.8788  526.692   8.3221  519.714   8.3056  229.434   1.8136  227.908   1.8221 1.525574 2.570881 
1 1 1   16    2   35 o   53.859   1.1921   29.014   1.2838   29.778   1.8339   28.280   1.7978   54.554   1.6808   53.164   1.6908 1.390575 2.384116 
1 1 1   16    2   36 o   30.205   1.8897   9.1270   1.1110   6.5236   1.5108   12.193   1.6396   25.515   2.9606   34.896   2.3492 -9.381454 3.779410 
1 1 1   16    2   37 o  159.584   1.0154  254.729   3.2398  251.597   4.5146  258.056   4.6521  158.574   1.4235  160.595   1.4484 -2.020905 2.030826 
1 1 1   16    2   38 o  105.156   0.7998  110.567   1.6815  108.626   2.3414  112.634   2.4164  104.204   1.1235  106.108   1.1386 -1.904442 1.599568 
1 1 1   16    2   39 o  102.393   0.8703  104.957   1.7623  105.305   2.3268  104.489   2.6989  102.596   1.1340  102.190   1.3205 0.4062271 1.740575 
1 1 1   16    2   40 o   79.335   0.9314   63.312   1.4518   64.836   1.8966   61.156   2.2561   80.499   1.1780   78.171   1.4430 2.328400 1.862822 
1 1 1   16    2   41 o   57.511   1.0744   33.089   1.2353   33.749   1.7778   32.472   1.7177   58.065   1.5308   56.956   1.5079 1.108410 2.148782 
1 1 1   16    2   42 o  148.008   1.0979  219.309   3.2488  219.169   4.5325  219.456   4.6590  147.962   1.5317  148.054   1.5734 -0.9237671E-01 2.195811 
1 1 1   16    2   43 o  114.970   0.9680  132.305   2.2242  132.065   3.0862  132.564   3.2085  114.864   1.3434  115.076   1.3941 -0.2127533 1.936028 
1 1 1   16    2   44 o   77.766   0.9317   60.564   1.4481   61.288   2.0186   59.795   2.0785   78.247   1.2899   77.285   1.3447 0.9622879 1.863368 
1 1 1   16    2   45 o   12.065   2.8553   1.1156   0.9180  -0.1654   1.3050   2.3706   1.2917   9.0556   3.9188   15.075   4.1537 -6.019131 5.710546 
1 1 1   16    2   46 o  124.740   0.8828  155.799   2.2021  156.362   3.0906  155.219   3.1385  124.970   1.2365  124.510   1.2604 0.4603424 1.765653 
1 1 1   16    2   47 o   51.566   0.9286   26.713   0.9535   25.642   1.3995   27.640   1.3025   50.594   1.3831   52.538   1.2396 -1.943684 1.857286 
1 1 1   16    2   48 f  104.038   0.7863  108.379   1.6355  108.328   2.2816  108.432   2.3454  104.016   1.0968  104.062   1.1269 -0.4612732E-01 1.572555 
1 1 1   16    2   49 o   87.532   0.7991   76.622   1.3970   74.772   1.9163   78.720   2.0407   86.408   1.1089   88.655   1.1509 -2.246857 1.598211 
1 1 1   16    2   50 o   35.558   0.9640   12.675   0.6854   12.618   0.9590   12.733   0.9799   35.478   1.3516   35.638   1.3748 -0.1593246 1.927911 
1 1 1   16    2   51 o   25.281   1.2190   6.5005   0.6056   7.8501   0.8542   5.1362   0.8588   27.965   1.5273   22.597   1.9003 5.368147 2.437942 
1 1 1   16    2   52 o   10.863   2.3174   1.2149   0.5450   1.2281   0.7570   1.2006   0.7851   10.900   3.2388   10.825   3.3152 0.7467461E-01 4.634715 
1 1 1   16    2   53 f   65.827   0.6366   43.376   0.8372   42.655   1.1535   44.178   1.2170   65.252   0.8839   66.402   0.9164 -1.150024 1.273175 
1 1 1   16    2   54 o   32.310   0.8350   10.471   0.5386   10.635   0.7891   10.327   0.7369   32.544   1.2123   32.076   1.1487 0.4678726 1.670074 
1 1 1   16    2   55 o   40.102   0.5962   16.108   0.4727   16.049   0.6225   16.188   0.7263   40.022   0.7777   40.182   0.9038 -0.1602211 1.192326 
1 1 1   16    2   56 o   17.147   1.0784   2.9080   0.3626   2.6817   0.4619   3.2711   0.5851   16.307   1.4163   17.986   1.6266 -1.679100 2.156800 
1 1 1   16    2   57 o   15.253   1.2806   2.4263   0.3548   2.5198   0.4262   2.2154   0.6404   15.800   1.3488   14.706   2.1773 1.093940 2.561232 
1 1 1   16    2   58 o   55.380   0.4616   30.697   0.5095   30.108   0.6896   31.405   0.7559   54.801   0.6292   55.958   0.6754 -1.156910 0.9231020 
1 1 1   16    2   59 f   9.7761   1.3520   1.1215   0.2443   1.4092   0.3082   0.6350   0.4008   11.792   1.3069   7.7602   2.3671 4.031781 2.703954 
1 1 1   16    2   60 o   22.053   0.5300   4.9347   0.2211   5.0335   0.2731   4.7470   0.3765   22.396   0.6096   21.711   0.8671 0.6853161 1.059987 
1 1 1   16    2   61 o   4.9990   1.3357   0.1796   0.1843   0.0955   0.2445   0.2905   0.2807   4.4045   1.7831   5.5934   1.9893 -1.188864 2.671440 
1 1 1   16    2   62 o   23.670   0.3289   5.6592   0.1385   5.7067   0.1626   5.5341   0.2641   23.868   0.3407   23.471   0.5627 0.3978062 0.6577486 
1 1 1   16    2   63 o   13.800   0.5241   1.9064   0.1386   1.8657   0.1720   1.9817   0.2340   13.610   0.6319   13.990   0.8364 -0.3795004 1.048245 
1 1 1   16    2   64 o   6.7064   1.0662   0.4809   0.1391   0.4089   0.1847   0.5752   0.2113   6.1255   1.5144   7.2872   1.5011 -1.161732 2.132322 
1 1 1   16    2   65 o   14.069   0.5276   2.0220   0.1448   1.9632   0.2298   2.0608   0.1866   13.872   0.8281   14.266   0.6540 -0.3938503 1.055208 
1 1 1   16    2   66 o   3.5675   1.0801   0.0204   0.1379  -0.0323   0.2099   0.0605   0.1830   3.4680   1.5337   3.6670   1.5212 -0.1989512 2.160140 
1 1 1   16    2   67 o   12.503   0.4648   1.5696   0.1127   1.6954   0.1863   1.4970   0.1416   12.866   0.7242   12.140   0.5830 0.7257662 0.9296786 
1 1 1   16    2   68 o   3.5896   0.9312   0.0045   0.1073   0.2867   0.1670  -0.1939   0.1400   4.9788   1.5300   2.2005   1.0618 2.778295 1.862319 
1 1 1   16    2   69 o   3.8142   0.9666   0.1511   0.0950   0.1065   0.1439   0.1856   0.1266   3.5472   1.3922   4.0811   1.3412 -0.5339308 1.933141 
1 1 1   16    2   70 o   10.680   0.3854   1.1977   0.0801   1.0029   0.1214   1.3479   0.1066   9.8552   0.6159   11.504   0.4634 -1.649018 0.7707523 
1 1 1   16    2   71 o   6.6619   0.6365   0.5179   0.0721   0.4141   0.1295   0.5646   0.0869   5.9541   1.1285   7.3698   0.5893 -1.415662 1.273075 
1 1 1   16    2   72 o   7.6604   0.4543   0.6634   0.0556   0.5340   0.1157   0.7022   0.0633   7.0160   0.8247   8.3048   0.3813 -1.288825 0.9086123 
1 1 1   16    2   73 o   4.6305   0.7377   0.2736   0.0595   0.1919   0.1247   0.2977   0.0678   3.9376   1.3311   5.3233   0.6365 -1.385765 1.475469 
1 1 1   16    2   74 o   8.3286   0.4260   0.7092   0.0698   0.8117   0.1117   0.6436   0.0893   8.7910   0.6355   7.8663   0.5675 0.9247251 0.8520297 
1 1 1   16    2   75 o   2.7324   0.7550   0.0488   0.0636   0.1205   0.0941  -0.0114   0.0863   3.2713   1.1530   2.1935   0.9750 1.077830 1.510033 
1 1 1   16    2   76 o   2.4192   0.7220   0.0107   0.0607   0.0722   0.0946  -0.0325   0.0792   2.8529   1.1261   1.9856   0.9039 0.8673637 1.444024 
1 1 1   16    2   77 o   3.2877   0.7017   0.1254   0.0505   0.1053   0.0766   0.1408   0.0671   3.0742   1.0434   3.5011   0.9387 -0.4268899 1.403496 
1 1 1   16    2   78 f   2.7507   0.6799   0.0795   0.0457   0.0832   0.0707   0.0768   0.0600   2.8124   0.9986   2.6890   0.9230 0.1234145 1.359822 
1 1 1   16    3    0 o  279.238   2.3664  780.149   18.684  780.149   18.684  780.149   18.684  279.238   3.3466  279.238   3.3466 0.000000 0.000000 
1 1 1   16    3    1 f  499.137   2.5366  2490.28   25.307  2537.95   36.537  2446.32   35.087  503.724   3.6267  494.550   3.5474 9.174164 5.073145 
1 1 1   16    3    2 o  329.594   1.8072  1086.28   11.912  1075.61   16.698  1097.33   16.997  327.948   2.5459  331.241   2.5657 -3.293518 3.614440 
1 1 1   16    3    3 o  548.449   2.8159  3008.88   30.865  3006.29   44.490  3011.28   42.855  548.219   4.0577  548.680   3.9053 -0.4613037 5.631721 
1 1 1   16    3    4 f  771.786   3.7996  5959.27   58.648  5933.64   82.509  5985.45   83.379  770.110   5.3569  773.462   5.3900 -3.352295 7.599250 
1 1 1   16    3    5 o  634.237   3.1558  4023.27   40.024  3987.30   56.011  4060.81   57.213  631.341   4.4359  637.132   4.4899 -5.790405 6.311540 
1 1 1   16    3    6 o  355.858   1.9059  1266.52   13.565  1267.45   19.176  1265.58   19.191  355.990   2.6933  355.726   2.6975 0.2636108 3.811854 
1 1 1   16    3    7 o  251.757   1.5178  633.446   7.6386  621.411   10.600  646.449   11.017  249.271   2.1262  254.242   2.1667 -4.971741 3.035658 
1 1 1   16    3    8 o  393.602   2.0615  1549.44   16.228  1544.77   22.858  1554.20   23.042  393.004   2.9081  394.201   2.9226 -1.197052 4.122965 
1 1 1   16    3    9 o  301.621   1.9910  909.792   12.010  926.722   17.076  893.221   16.894  304.397   2.8049  298.844   2.8266 5.553070 3.982062 
1 1 1   16    3   10 o  762.401   3.7557  5815.89   57.266  5800.93   80.741  5831.04   81.235  761.415   5.3020  763.387   5.3207 -1.972351 7.511427 
1 1 1   16    3   11 o  377.609   2.0342  1426.11   15.347  1426.83   22.204  1425.46   21.237  377.699   2.9394  377.519   2.8127 0.1793823 4.068356 
1 1 1   16    3   12 o  316.625   1.7401  1002.49   11.018  1013.14   15.724  992.226   15.443  318.276   2.4703  314.974   2.4515 3.301178 3.480243 
1 1 1   16    3   13 o  607.139   3.0202  3685.82   36.655  3628.50   50.889  3747.63   52.844  602.239   4.2250  612.039   4.3170 -9.800537 6.040435 
1 1 1   16    3   14 o  475.695   2.8017  2263.84   26.512  2263.08   39.596  2264.46   35.693  475.613   4.1626  475.778   3.7510 -0.1644287 5.603361 
1 1 1   16    3   15 o  557.956   2.9147  3114.54   32.525  3119.75   46.017  3109.34   45.978  558.423   4.1203  557.490   4.1237 0.9333496 5.829364 
1 1 1   16    3   16 o  218.577   1.9804  476.519   8.4436  483.872   13.579  471.884   10.781  219.943   3.0869  217.211   2.4818 2.731750 3.960852 
1 1 1   16    3   17 o  376.344   2.0662  1416.65   15.551  1414.33   21.884  1419.02   22.103  376.032   2.9099  376.655   2.9341 -0.6228943 4.132389 
1 1 1   16    3   18 o  354.132   1.9624  1254.34   13.899  1252.47   19.552  1256.25   19.761  353.865   2.7627  354.398   2.7879 -0.5326233 3.924897 
1 1 1   16    3   19 o  293.714   1.8793  862.807   11.039  857.568   15.524  868.166   15.700  292.812   2.6509  294.616   2.6644 -1.803619 3.758521 
1 1 1   16    3   20 o  291.924   1.8462  851.923   10.638  849.570   13.950  855.192   16.443  291.447   2.3932  292.400   2.8117 -0.9526062 3.692345 
1 1 1   16    3   21 o  445.156   2.3644  1982.28   21.049  1996.68   29.933  1968.19   29.606  446.755   3.3500  443.557   3.3374 3.198853 4.728716 
1 1 1   16    3   22 o  371.843   2.1265  1383.11   15.813  1379.74   22.221  1386.57   22.508  371.384   2.9916  372.301   3.0229 -0.9175415 4.252948 
1 1 1   16    3   23 o  110.881   1.6077  123.190   3.4262  123.763   4.2937  122.184   5.6849  111.240   1.9299  110.521   2.5718 0.7189941 3.215422 
1 1 1   16    3   24 o  468.930   2.4624  2199.92   23.092  2222.65   32.931  2177.94   32.389  471.311   3.4935  466.549   3.4712 4.762115 4.924829 
1 1 1   16    3   25 o   91.506   1.8623   83.749   3.3944   83.600   4.5959   83.928   5.0350   91.418   2.5137   91.594   2.7485 -0.1757889 3.724653 
1 1 1   16    3   26 o  563.474   3.3686  3180.33   37.400  3174.76   58.077  3184.27   48.884  562.984   5.1580  563.964   4.3340 -0.9801025 6.737100 
1 1 1   16    3   27 o  185.194   1.6785  342.920   6.2013  340.418   8.4606  345.825   9.1160  184.467   2.2932  185.921   2.4516 -1.454041 3.356971 
1 1 1   16    3   28 o  142.747   1.2339  203.502   3.5099  207.459   5.2119  200.219   4.7479  144.013   1.8095  141.480   1.6779 2.532532 2.467763 
1 1 1   16    3   29 o   31.037   2.9568   9.5426   1.8191   7.9227   2.4461   11.547   2.7210   28.121   4.3493   33.954   4.0069 -5.833117 5.913649 
1 1 1   16    3   30 o  112.644   1.4369  127.873   3.2032  134.539   4.3010  119.570   4.7999  115.969   1.8544  109.319   2.1954 6.649910 2.873739 
1 1 1   16    3   31 o   62.708   1.5083   39.214   1.8885   42.137   2.7627   36.650   2.5874   64.894   2.1286   60.522   2.1376 4.372917 3.016620 
1 1 1   16    3   32 o  196.872   1.2458  387.677   4.8989  386.032   6.7512  389.507   7.1196  196.434   1.7184  197.311   1.8042 -0.8778229 2.491601 
1 1 1   16    3   33 o   45.231   1.6135   20.592   1.4461   19.528   2.1660   21.447   1.9424   44.169   2.4519   46.293   2.0980 -2.124622 3.226969 
1 1 1   16    3   34 o  217.460   1.2868  472.669   5.5919  485.436   8.1099  461.097   7.7208  220.255   1.8410  214.665   1.7983 5.589432 2.573598 
1 1 1   16    3   35 o  187.261   1.1456  350.859   4.2904  352.944   6.1021  348.822   6.0335  187.811   1.6245  186.712   1.6157 1.099304 2.291221 
1 1 1   16    3   36 o   81.462   1.1017   66.821   1.7243   67.947   2.1668   64.876   2.8475   82.411   1.3147   80.512   1.7684 1.898865 2.203495 
1 1 1   16    3   37 o   93.211   0.8997   86.941   1.6754   87.301   2.3194   86.549   2.4229   93.414   1.2415   93.008   1.3025 0.4054337 1.799373 
1 1 1   16    3   38 o  126.914   0.8711  161.150   2.2110  161.687   3.1328  160.617   3.1210  127.125   1.2322  126.704   1.2316 0.4213562 1.742160 
1 1 1   16    3   39 o  154.804   0.9440  239.805   2.9226  240.631   4.1264  238.973   4.1399  155.072   1.3305  154.536   1.3395 0.5360565 1.887949 
1 1 1   16    3   40 o   42.755   0.9117   18.577   0.7499   19.416   0.9516   17.202   1.2181   44.053   1.0800   41.456   1.4691 2.596085 1.823360 
1 1 1   16    3   41 o   84.600   0.8619   71.564   1.4577   73.535   2.0999   69.731   2.0252   85.723   1.2248   83.477   1.2130 2.246033 1.723835 
1 1 1   16    3   42 o  164.368   1.0240  270.462   3.3663  270.758   4.7473  270.162   4.7741  164.460   1.4433  164.277   1.4531 0.1823425 2.048055 
1 1 1   16    3   43 o   25.770   1.6645   6.6533   0.8573   6.9198   1.2406   6.4098   1.1859   26.263   2.3620   25.277   2.3458 0.9857426 3.328959 
1 1 1   16    3   44 o   82.642   0.7784   68.350   1.2866   68.580   1.8268   68.123   1.8124   82.780   1.1034   82.505   1.0984 0.2758255 1.556889 
1 1 1   16    3   45 o   18.590   2.0603   3.4842   0.7644   3.3342   1.1015   3.6236   1.0617   18.198   3.0263   18.981   2.7967 -0.7826633 4.120675 
1 1 1   16    3   46 o   48.594   0.8664   23.647   0.8419   23.162   1.1914   24.131   1.1899   48.095   1.2385   49.093   1.2119 -0.9980087 1.732795 
1 1 1   16    3   47 o   40.174   0.9487   16.170   0.7614   17.213   1.0844   15.156   1.0693   41.453   1.3080   38.895   1.3746 2.558586 1.897424 
1 1 1   16    3   48 o   42.017   0.8650   17.686   0.7266   17.138   1.0256   18.237   1.0296   41.363   1.2398   42.670   1.2065 -1.307316 1.729943 
1 1 1   16    3   49 o   53.812   0.7199   28.978   0.7745   29.962   1.1097   28.044   1.0814   54.702   1.0143   52.922   1.0217 1.780205 1.439723 
1 1 1   16    3   50 o   11.867   2.2759   1.4708   0.5633   1.1037   0.7934   1.8439   0.7999   10.509   3.3526   13.224   3.0789 -2.715027 4.551864 
1 1 1   16    3   51 o   31.931   0.8674   10.222   0.5539   10.247   0.7823   10.198   0.7845   31.970   1.2235   31.892   1.2299 0.7827187E-01 1.734828 
1 1 1   16    3   52 o   35.063   0.7678   12.333   0.5380   12.837   0.7579   11.822   0.7638   35.787   1.0589   34.339   1.1121 1.447887 1.535554 
1 1 1   16    3   53 o   51.284   0.5893   26.334   0.6041   25.941   0.8394   26.757   0.8702   50.887   0.8247   51.680   0.8419 -0.7922630 1.178559 
1 1 1   16    3   54 o   21.810   1.0518   4.7703   0.4536   4.9071   0.7004   4.6714   0.5952   22.069   1.5869   21.552   1.3809 0.5168610 2.103588 
1 1 1   16    3   55 o   43.421   0.5376   18.888   0.4666   18.737   0.6480   19.050   0.6725   43.243   0.7493   43.599   0.7712 -0.3566093 1.075272 
1 1 1   16    3   56 o   35.062   0.7698   12.049   0.4821   13.061   0.9364   11.683   0.5623   35.997   1.3007   34.126   0.8238 1.870399 1.539622 
1 1 1   16    3   57 o   12.264   1.6583   1.5586   0.3857   1.3883   0.4947   1.8228   0.6160   11.439   2.2421   13.089   2.4440 -1.650162 3.316686 
1 1 1   16    3   58 o   32.332   0.5672   10.512   0.3661   11.216   0.5180   9.8103   0.5175   33.418   0.7751   31.245   0.8282 2.172947 1.134308 
1 1 1   16    3   59 o   27.551   0.6084   7.6438   0.3331   7.6881   0.4476   7.5887   0.4988   27.650   0.8093   27.451   0.9085 0.1991577 1.216734 
1 1 1   16    3   60 o   6.5385   1.5979   0.4151   0.2537   0.4561   0.3768   0.3812   0.3432   6.7727   2.3142   6.3043   2.2040 0.4684062 3.195843 
1 1 1   16    3   61 o   35.460   0.4310   12.638   0.3054   12.606   0.4401   12.667   0.4242   35.414   0.6214   35.506   0.5974 -0.9207153E-01 0.8619252 
1 1 1   16    3   62 o   12.692   0.8750   1.6497   0.2221   1.7049   0.3161   1.5960   0.3120   12.905   1.2249   12.479   1.2499 0.4250889 1.750083 
1 1 1   16    3   63 o   13.962   0.7229   1.9866   0.2007   1.9667   0.2694   2.0114   0.3009   13.898   0.9694   14.027   1.0727 -0.1287394 1.445800 
1 1 1   16    3   64 o   21.910   0.4880   4.8949   0.2063   4.7080   0.3359   5.0081   0.2615   21.536   0.7799   22.284   0.5867 -0.7476654 0.9759243 
1 1 1   16    3   65 o   7.4110   1.1418   0.6109   0.1649   0.7364   0.2411   0.5007   0.2260   8.1709   1.5317   6.6512   1.6938 1.519678 2.283657 
1 1 1   16    3   66 f   3.4234   1.0865  -0.0574   0.1521  -0.0461   0.2393  -0.0651   0.1971   3.6263   1.6174   3.2204   1.4510 0.4059279 2.172933 
1 1 1   16    3   67 o   10.970   0.5908   1.2354   0.1284   1.4912   0.1901   1.0209   0.1741   12.025   0.7907   9.9145   0.8781 2.110081 1.181602 
1 1 1   16    3   68 o   14.097   0.3541   2.0091   0.0935   2.0410   0.1644   1.9938   0.1137   14.143   0.5812   14.051   0.4047 0.9186077E-01 0.7081715 
1 1 1   16    3   69 o   13.756   0.3378   2.0227   0.0843   1.6713   0.1480   2.1913   0.1025   12.773   0.5793   14.739   0.3478 -1.965199 0.6756453 
1 1 1   16    3   70 o   9.4357   0.4355   0.9137   0.0776   0.9508   0.1348   0.8953   0.0949   9.5242   0.7075   9.3471   0.5078 0.1771278 0.8709103 
1 1 1   16    3   71 o   5.9048   0.6986   0.3829   0.0795   0.4896   0.1247   0.3098   0.1032   6.6416   0.9386   5.1680   1.0351 1.473584 1.397274 
1 1 1   16    3   72 o   2.9209   0.8505   0.0653   0.0769   0.0554   0.1354   0.0700   0.0934   3.0154   1.2825   2.8263   1.1176 0.1891141 1.701068 
1 1 1   16    3   73 o   6.4336   0.5481   0.4510   0.0629   0.4290   0.1171   0.4599   0.0746   6.2150   0.9417   6.6522   0.5610 -0.4372158 1.096169 
1 1 1   16    3   74 o   3.4689   0.7054   0.1500   0.0570   0.0491   0.0989   0.2003   0.0698   2.7120   1.1212   4.2258   0.8563 -1.513889 1.410739 
1 1 1   16    3   75 o   2.3117   0.7066   0.0126   0.0560   0.0160   0.1009   0.0111   0.0673   2.5137   1.0888   2.1096   0.9008 0.4041276 1.413147 
1 1 1   16    3   76 o   2.6671   0.7262   0.0587   0.0550   0.0954   0.0841   0.0312   0.0728   2.9992   1.0868   2.3351   0.9634 0.6641850 1.452343 
1 1 1   16    3   77 o   4.7143   0.5409   0.2419   0.0475   0.2386   0.0790   0.2438   0.0594   4.6040   0.8899   4.8246   0.6151 -0.2206311 1.081788 
1 1 1   16    3   78 o   3.3540   0.7395   0.1300   0.0552   0.1453   0.0781   0.1148   0.0780   3.5274   1.0387   3.1806   1.0528 0.3467326 1.478958 
1 1 1   16    4    0 o   49.538   2.8886   25.042   3.9940   25.042   3.9940   25.042   3.9940   49.538   4.0851   49.538   4.0851 0.000000 0.000000 
1 1 1   16    4    1 o  618.767   3.0819  3828.47   38.124  3775.07   53.039  3885.54   54.837  614.308   4.3170  623.227   4.3994 -8.918945 6.163702 
1 1 1   16    4    2 o  387.790   2.3384  1503.89   18.134  1490.36   25.403  1517.96   25.894  386.012   3.2904  389.569   3.3235 -3.557281 4.676762 
1 1 1   16    4    3 o  430.507   2.2299  1853.60   19.199  1843.94   26.973  1863.52   27.332  429.371   3.1410  431.644   3.1660 -2.273163 4.459803 
1 1 1   16    4    4 o  205.376   1.4179  421.394   5.8202  410.281   8.0560  433.529   8.4181  202.546   1.9887  208.205   2.0216 -5.659271 2.835782 
1 1 1   16    4    5 o  392.711   2.2373  1542.52   17.572  1538.76   24.815  1546.30   24.887  392.231   3.1633  393.190   3.1647 -0.9594727 4.474579 
1 1 1   16    4    6 o  642.384   3.1927  4127.87   41.015  4157.40   58.493  4099.31   57.527  644.642   4.5369  640.125   4.4934 4.516663 6.385445 
1 1 1   16    4    7 o  208.521   1.4147  434.818   5.8995  437.637   8.3917  432.063   8.2954  209.189   2.0058  207.852   1.9955 1.336319 2.829341 
1 1 1   16    4    8 o  478.745   2.5630  2290.49   24.396  2312.12   36.617  2273.22   32.714  480.768   3.8082  476.721   3.4311 4.047394 5.125913 
1 1 1   16    4    9 o  426.349   2.2056  1817.47   18.801  1843.97   26.991  1792.49   26.203  429.366   3.1432  423.331   3.0949 6.034882 4.411104 
1 1 1   16    4   10 o  294.915   1.7326  869.864   10.219  871.633   14.489  868.112   14.416  295.213   2.4540  294.616   2.4466 0.5968628 3.465268 
1 1 1   16    4   11 o  529.459   2.6671  2804.08   28.240  2789.76   39.662  2818.81   40.218  528.089   3.7553  530.829   3.7882 -2.740173 5.334117 
1 1 1   16    4   12 o  455.543   2.8290  2077.17   25.360  2082.38   33.057  2069.73   39.535  456.253   3.6226  454.832   4.3462 1.421051 5.657956 
1 1 1   16    4   13 o  316.313   1.7411  1000.45   11.013  1014.45   15.747  987.040   15.408  318.479   2.4723  314.147   2.4523 4.332001 3.482228 
1 1 1   16    4   14 o  783.169   4.0358  6139.98   62.976  6126.30   93.145  6151.50   85.471  782.336   5.9530  784.003   5.4509 -1.667908 8.071610 
1 1 1   16    4   15 o  135.023   1.6316  182.376   4.4049  184.416   6.1811  180.270   6.2789  135.790   2.2760  134.255   2.3384 1.535797 3.263187 
1 1 1   16    4   16 o  413.921   2.1359  1713.67   17.682  1723.08   25.116  1704.43   24.897  415.047   3.0257  412.795   3.0157 2.252533 4.271895 
1 1 1   16    4   17 o  128.928   1.7058  165.879   4.3881  161.176   5.9694  171.408   6.4725  126.945   2.3512  130.911   2.4721 -3.966309 3.411655 
1 1 1   16    4   18 o  286.532   1.7971  821.513   10.222  824.033   13.662  818.309   15.408  287.035   2.3798  286.029   2.6934 1.005676 3.594185 
1 1 1   16    4   19 o  453.057   2.5375  2053.91   22.876  2057.82   30.855  2049.14   34.090  453.545   3.4015  452.568   3.7663 0.9765625 5.074986 
1 1 1   16    4   20 f  240.396   1.7293  577.499   8.2761  583.450   12.337  572.630   11.160  241.518   2.5540  239.273   2.3320 2.245331 3.458532 
1 1 1   16    4   21 o  392.386   2.2260  1540.30   17.469  1542.97   24.644  1537.59   24.765  392.729   3.1376  392.042   3.1585 0.6868591 4.452042 
1 1 1   16    4   22 o  508.187   2.7958  2584.31   28.415  2579.30   39.982  2589.42   40.391  507.691   3.9376  508.683   3.9702 -0.9924011 5.591682 
1 1 1   16    4   23 o  140.099   1.5568  195.782   4.3014  193.136   5.6150  199.541   6.6919  138.959   2.0204  141.239   2.3690 -2.279877 3.113520 
1 1 1   16    4   24 o  276.614   1.7184  765.664   9.5008  757.203   13.636  773.647   13.245  275.127   2.4780  278.102   2.3814 -2.975006 3.436806 
1 1 1   16    4   25 o  200.436   1.5278  401.889   6.1243  405.386   8.6420  398.360   8.6802  201.312   2.1464  199.559   2.1748 1.752869 3.055658 
1 1 1   16    4   26 o   55.013   2.0456   30.268   2.2491   31.904   3.2183   28.707   3.1444   56.466   2.8498   53.560   2.9354 2.905666 4.091187 
1 1 1   16    4   27 o   87.082   1.8273   76.334   2.9566   77.123   3.5817   74.647   5.2380   87.803   2.0396   86.362   3.0326 1.441383 3.654694 
1 1 1   16    4   28 o  298.719   1.7525  892.357   10.451  901.308   15.280  884.489   14.326  300.120   2.5456  297.317   2.4093 2.803406 3.504923 
1 1 1   16    4   29 o   83.771   1.2319   70.162   2.0631   72.928   2.9527   67.523   2.8839   85.384   1.7291   82.159   1.7551 3.225266 2.463735 
1 1 1   16    4   30 o  109.827   1.2248  120.632   2.6898  122.297   3.8497  119.044   3.7598  110.567   1.7409  109.087   1.7233 1.479851 2.449594 
1 1 1   16    4   31 o  239.011   1.4457  571.303   6.8992  576.874   10.075  566.384   9.4675  240.104   2.0980  237.918   1.9896 2.185287 2.891393 
1 1 1   16    4   32 o   39.736   1.7924   15.803   1.4234   15.730   1.9744   15.882   2.0540   39.641   2.4904   39.830   2.5784 -0.1899033 3.584749 
1 1 1   16    4   33 o  125.781   1.0942  158.216   2.7455  159.147   4.0360  157.415   3.7457  126.123   1.6000  125.439   1.4930 0.6843262 2.188431 
1 1 1   16    4   34 o  175.361   1.1282  307.801   3.9460  306.163   5.7901  309.222   5.3921  174.921   1.6551  175.801   1.5336 -0.8794861 2.256352 
1 1 1   16    4   35 o  109.867   1.1903  121.784   2.5560  125.759   3.3127  115.936   4.0181  112.110   1.4775  107.624   1.8667 4.485840 2.380649 
1 1 1   16    4   36 o   26.984   2.0387   7.4204   1.0636   5.1830   1.4855   9.7740   1.5236   22.731   3.2676   31.236   2.4388 -8.505491 4.077333 
1 1 1   16    4   37 o   94.488   0.8691   89.369   1.6416   91.914   2.3095   86.770   2.3337   95.849   1.2048   93.127   1.2530 2.722336 1.738210 
1 1 1   16    4   38 o   15.002   2.7399   2.3456   0.8421   1.7426   1.1894   2.9517   1.1924   13.190   4.0887   16.813   3.6483 -3.623609 5.479733 
1 1 1   16    4   39 o  173.769   0.9663  302.165   3.3581  300.470   4.7130  303.913   4.7860  173.275   1.3600  174.264   1.3732 -0.9884949 1.932694 
1 1 1   16    4   40 o   65.143   0.7602   42.447   0.9903   43.155   1.4148   41.767   1.3865   65.675   1.0771   64.611   1.0730 1.064201 1.520337 
1 1 1   16    4   41 f  105.125   0.8127  110.615   1.7010  110.270   2.5267  110.900   2.3003  104.972   1.2035  105.278   1.0925 -0.3060913 1.625384 
1 1 1   16    4   42 o   57.521   0.9225   33.119   1.0612   33.140   1.5078   33.098   1.4939   57.540   1.3102   57.503   1.2990 0.3669357E-01 1.844989 
1 1 1   16    4   43 o   15.036   2.7021   2.3763   0.8227   1.8898   1.1739   2.8459   1.1533   13.588   4.0324   16.483   3.5980 -2.894375 5.404225 
1 1 1   16    4   44 o   78.885   0.7809   62.279   1.2320   63.073   1.7487   61.496   1.7360   79.384   1.1014   78.386   1.1074 0.9987640 1.561826 
1 1 1   16    4   45 o   60.658   0.8055   36.832   0.9771   36.718   1.3823   36.947   1.3815   60.563   1.1412   60.752   1.1370 -0.1892395 1.610904 
1 1 1   16    4   46 o   84.907   0.7345   72.116   1.2466   70.649   1.7310   73.697   1.7969   84.012   1.0302   85.803   1.0471 -1.791237 1.468918 
1 1 1   16    4   47 o   14.791   2.2416   2.2740   0.6603   3.0099   0.9433   1.5671   0.9245   17.280   2.7295   12.302   3.5566 4.977630 4.483230 
1 1 1   16    4   48 o   94.212   0.7083   88.867   1.3345   90.113   1.8897   87.629   1.8847   94.871   0.9959   93.554   1.0073 1.317841 1.416513 
1 1 1   16    4   49 o   87.275   0.6751   76.267   1.1783   77.419   1.6704   75.126   1.6622   87.932   0.9498   86.619   0.9595 1.313049 1.350120 
1 1 1   16    4   50 o   47.243   0.7136   22.355   0.6742   22.547   0.9591   22.167   0.9480   47.443   1.0108   47.042   1.0076 0.4009171 1.427189 
1 1 1   16    4   51 o   23.383   1.1432   5.4943   0.5346   5.4778   0.7504   5.5112   0.7618   23.348   1.6069   23.418   1.6266 -0.6979179E-01 2.286501 
1 1 1   16    4   52 o   27.239   0.9270   7.4502   0.5049   7.4736   0.7073   7.4258   0.7209   27.284   1.2961   27.194   1.3256 0.8992577E-01 1.853933 
1 1 1   16    4   53 o   55.209   0.5665   30.537   0.6255   30.631   0.8799   30.441   0.8893   55.295   0.7957   55.122   0.8066 0.1728287 1.133024 
1 1 1   16    4   54 o   28.268   0.8456   8.0164   0.4718   8.0973   0.7304   7.9585   0.6180   28.380   1.2868   28.156   1.0974 0.2238121 1.691167 
1 1 1   16    4   55 o   10.506   1.7485   1.1777   0.3616   1.2350   0.5066   1.1181   0.5163   10.775   2.4114   10.236   2.5326 0.5395470 3.497029 
1 1 1   16    4   56 o   13.447   1.2354   1.8430   0.3309   1.9267   0.4546   1.7486   0.4825   13.785   1.6488   13.110   1.8402 0.6748018 2.470834 
1 1 1   16    4   57 o   32.537   0.6273   10.620   0.3788   10.588   0.4569   10.692   0.6771   32.487   0.7032   32.587   1.0389 -0.9965897E-01 1.254559 
1 1 1   16    4   58 o   11.954   1.1594   1.4338   0.2745   1.2826   0.3587   1.6473   0.4262   11.213   1.5996   12.695   1.6787 -1.481952 2.318749 
1 1 1   16    4   59 o   13.780   0.9013   1.9061   0.2454   1.7974   0.3194   2.0626   0.3833   13.317   1.1993   14.242   1.3458 -0.9242916 1.802617 
1 1 1   16    4   60 o   15.413   0.7071   2.4077   0.2147   2.4258   0.2812   2.3826   0.3326   15.498   0.9073   15.327   1.0848 0.1709614 1.414230 
1 1 1   16    4   61 o   23.314   0.4495   5.5210   0.2045   5.7356   0.2650   5.2047   0.3217   23.896   0.5544   22.732   0.7076 1.164261 0.8989043 
1 1 1   16    4   62 o   22.769   0.4068   5.2028   0.1760   5.1774   0.2170   5.2516   0.3007   22.708   0.4778   22.829   0.6585 -0.1209831 0.8135715 
1 1 1   16    4   63 o   8.0623   0.9721   0.6649   0.1512   0.5813   0.1932   0.7970   0.2430   7.3745   1.3612   8.7502   1.3883 -1.375754 1.944253 
1 1 1   16    4   64 o   6.4488   1.1113   0.4569   0.1418   0.4044   0.1909   0.5216   0.2118   6.0381   1.5672   6.8594   1.5762 -0.8213692 2.222692 
1 1 1   16    4   65 o   12.325   0.4713   1.5958   0.1080   1.7036   0.1332   1.3892   0.1844   12.992   0.5128   11.658   0.7909 1.333695 0.9426296 
1 1 1   16    4   66 o   7.5683   0.9532   0.6191   0.1403   0.7326   0.2114   0.5296   0.1877   8.2619   1.2795   6.8747   1.4133 1.387241 1.906439 
1 1 1   16    4   67 o   3.6325   1.0667   0.0704   0.1277   0.0460   0.1748   0.0983   0.1869   3.4583   1.4632   3.8067   1.5526 -0.3484344 2.133466 
1 1 1   16    4   68 o   4.3914   1.0427   0.2098   0.1116   0.1326   0.1542   0.2946   0.1616   3.7809   1.4501   5.0019   1.4988 -1.221060 2.085467 
1 1 1   16    4   69 o   5.9981   0.8043   0.4065   0.0938   0.3629   0.1372   0.4447   0.1284   5.5850   1.2586   6.4112   1.0016 -0.8261633 1.608504 
1 1 1   16    4   70 o   10.135   0.3908   1.0418   0.0783   1.1873   0.1228   0.9424   0.1016   10.707   0.5735   9.5626   0.5311 1.144570 0.7816395 
1 1 1   16    4   71 o   4.2507   0.9095   0.2218   0.0813   0.2366   0.1383   0.2140   0.1006   4.2940   1.4020   4.2073   1.1589 0.8668709E-01 1.818949 
1 1 1   16    4   72 o   2.7607   0.8313   0.0243   0.0766   0.0943   0.1341  -0.0095   0.0933   3.2360   1.3167   2.2854   1.0151 0.9506454 1.662586 
1 1 1   16    4   73 o   2.5008   0.7705   0.0013   0.0685   0.0594   0.1190  -0.0275   0.0838   2.9295   1.2216   2.0721   0.9393 0.8574009 1.540973 
1 1 1   16    4   74 o   6.1781   0.4843   0.4387   0.0474   0.3422   0.0986   0.4677   0.0540   5.5844   0.8825   6.7718   0.3991 -1.187370 0.9685820 
1 1 1   16    4   75 o   4.3591   0.5910   0.2106   0.0488   0.2055   0.0793   0.2137   0.0620   4.2271   0.9597   4.4912   0.6901 -0.2641487 1.182065 
1 1 1   16    4   76 o   2.3953   0.6801   0.0243   0.0478   0.0885   0.0853  -0.0050   0.0577   2.9387   1.0907   1.8520   0.8127 1.086643 1.360212 
1 1 1   16    4   77 o   2.5325   0.7380   0.0322   0.0625   0.0764   0.0892  -0.0104   0.0875   2.8507   1.1006   2.2143   0.9834 0.6364224 1.475915 
1 1 1   16    4   78 o   2.9643   0.6971   0.0865   0.0564  -0.0063   0.0844   0.1617   0.0759   2.2021   0.9733   3.7266   0.9983 -1.524568 1.394259 
1 1 1   16    5    0 o  451.157   2.5435  2036.10   32.452  2036.10   32.452  2036.10   32.452  451.157   3.5971  451.157   3.5971 0.000000 0.000000 
1 1 1   16    5    1 o  182.059   1.6300  331.469   5.9350  334.904   8.4372  328.105   8.3501  182.993   2.3053  181.126   2.3051 1.867020 3.260035 
1 1 1   16    5    2 o  629.280   3.1301  3961.54   39.393  3977.92   55.958  3945.45   55.465  630.568   4.4371  627.991   4.4161 2.577271 6.260153 
1 1 1   16    5    3 o  283.612   1.7926  804.415   10.167  814.657   14.443  794.352   14.316  285.401   2.5303  281.822   2.5398 3.579346 3.585158 
1 1 1   16    5    4 o  578.540   3.0259  3348.44   35.012  3358.77   49.673  3338.23   49.357  579.427   4.2864  577.653   4.2722 1.773621 6.051809 
1 1 1   16    5    5 o  278.910   1.8225  777.355   10.140  787.120   14.929  768.994   13.815  280.533   2.6609  277.287   2.4910 3.246124 3.644941 
1 1 1   16    5    6 o  406.913   2.1315  1654.87   17.336  1690.42   25.055  1622.21   24.012  411.101   3.0473  402.724   2.9812 8.377197 4.263045 
1 1 1   16    5    7 o  395.692   2.0782  1565.88   16.445  1579.23   23.442  1552.94   23.076  397.353   2.9497  394.032   2.9282 3.320953 4.156354 
1 1 1   16    5    8 o  144.004   1.5737  208.254   4.4307  203.260   7.0081  211.579   5.7187  142.559   2.4580  145.450   1.9659 -2.891830 3.147425 
1 1 1   16    5    9 o  299.265   1.9726  895.637   11.741  897.114   17.561  894.443   15.789  299.485   2.9319  299.046   2.6399 0.4398193 3.945264 
1 1 1   16    5   10 o  245.108   2.0900  602.106   10.225  631.951   14.275  570.663   14.653  251.360   2.8396  238.856   3.0673 12.50356 4.179912 
1 1 1   16    5   11 o  798.912   3.9259  6387.84   62.730  6395.92   88.769  6379.78   88.657  799.417   5.5521  798.408   5.5521 1.008728 7.851881 
1 1 1   16    5   12 o  262.703   1.5599  690.120   8.1947  685.009   11.470  695.448   11.712  261.710   2.1914  263.696   2.2207 -1.986145 3.119896 
1 1 1   16    5   13 f  100.352   1.6171  100.731   3.2447  101.248   4.5422  100.192   4.6366  100.615   2.2572  100.088   2.3163 0.5266571 3.234208 
1 1 1   16    5   14 o  276.068   1.6735  760.598   9.1802  776.460   13.853  748.178   12.258  278.626   2.4860  273.509   2.2409 5.116974 3.346906 
1 1 1   16    5   15 o   88.824   1.8327   78.914   3.2478   86.461   4.6474   71.710   4.5406   92.976   2.4993   84.673   2.6813 8.303276 3.665441 
1 1 1   16    5   16 o  301.173   1.8714  907.224   11.263  906.671   15.618  907.824   16.260  301.079   2.5936  301.268   2.6985 -0.1887817 3.742844 
1 1 1   16    5   17 o  560.078   2.9205  3138.21   32.711  3167.01   46.655  3110.36   45.875  562.604   4.1463  557.552   4.1140 5.052002 5.840964 
1 1 1   16    5   18 o  529.790   2.9257  2809.16   30.836  2815.14   41.549  2801.82   46.008  530.435   3.9165  529.145   4.3474 1.289307 5.851346 
1 1 1   16    5   19 o  460.360   2.6573  2124.34   24.218  2148.44   32.141  2092.69   36.835  463.405   3.4679  457.315   4.0273 6.089508 5.314635 
1 1 1   16    5   20 o  804.590   4.3221  6483.97   69.548  6469.96   98.023  6498.17   98.693  803.718   6.0981  805.462   6.1265 -1.744263 8.644114 
1 1 1   16    5   21 o  250.837   2.2184  623.740   10.628  610.614   13.133  648.643   18.090  247.065   2.6579  254.609   3.5525 -7.544113 4.436765 
1 1 1   16    5   22 o  197.101   1.5560  388.482   6.1318  392.243   8.8054  384.942   8.5438  198.026   2.2233  196.175   2.1776 1.850677 3.112067 
1 1 1   16    5   23 f  194.797   1.5511  379.537   6.0425  374.658   8.5066  384.506   8.5848  193.534   2.1977  196.061   2.1893 -2.527176 3.102103 
1 1 1   16    5   24 o  142.444   1.5135  203.207   4.3002  199.427   6.2823  206.539   5.8987  141.195   2.2247  143.694   2.0525 -2.499283 3.026902 
1 1 1   16    5   25 o  150.479   1.6525  226.568   4.9725  228.963   7.0004  224.130   7.0645  151.282   2.3137  149.675   2.3600 1.606491 3.304923 
1 1 1   16    5   26 o  332.713   1.9003  1107.40   12.642  1091.85   17.660  1123.74   18.106  330.320   2.6732  335.106   2.7015 -4.786499 3.800543 
1 1 1   16    5   27 o  163.011   1.3439  265.493   4.3729  270.852   6.4153  260.842   5.9764  164.544   1.9494  161.478   1.8505 3.065872 2.687886 
1 1 1   16    5   28 f   72.693   1.4451   52.967   2.0891   53.870   2.8224   51.872   3.1070   73.381   1.9231   72.004   2.1575 1.377647 2.890195 
1 1 1   16    5   29 o  266.147   1.6002  709.004   8.5057  712.546   11.738  705.087   12.343  266.852   2.1993  265.442   2.3250 1.410156 3.200354 
1 1 1   16    5   30 o  150.777   1.1627  227.983   3.4957  236.481   4.8203  218.555   5.0771  153.751   1.5676  147.803   1.7175 5.947571 2.325318 
1 1 1   16    5   31 o  255.420   1.4563  652.679   7.4278  649.814   10.212  655.898   10.824  254.829   2.0037  256.010   2.1140 -1.180634 2.912644 
1 1 1   16    5   32 o   42.264   1.5553   17.898   1.3131   18.711   1.8457   17.065   1.8686   43.237   2.1343   41.290   2.2628 1.947269 3.110565 
1 1 1   16    5   33 o   43.895   1.3506   19.283   1.1849   20.204   1.6865   18.385   1.6652   44.931   1.8768   42.859   1.9426 2.071960 2.701109 
1 1 1   16    5   34 o  179.032   1.0767  320.711   3.8450  320.797   5.6461  320.637   5.2507  179.050   1.5767  179.013   1.4666 0.3692627E-01 2.153305 
1 1 1   16    5   35 f   85.762   0.8387   73.566   1.4384   74.949   2.0500   72.225   2.0189   86.555   1.1842   84.968   1.1880 1.587723 1.677430 
1 1 1   16    5   36 o   73.026   0.8432   53.264   1.2304   55.667   1.7844   51.085   1.6989   74.594   1.1961   71.458   1.1888 3.135796 1.686343 
1 1 1   16    5   37 o  103.024   0.8083  106.180   1.6646  105.943   2.3163  106.434   2.3938  102.906   1.1254  103.142   1.1604 -0.2367172 1.616549 
1 1 1   16    5   38 o   69.886   0.7960   48.876   1.1124   49.535   1.5640   48.202   1.5825   70.363   1.1114   69.409   1.1400 0.9542007 1.592073 
1 1 1   16    5   39 o   86.073   0.7307   74.119   1.2578   74.038   1.7693   74.201   1.7884   86.026   1.0284   86.120   1.0383 -0.9423065E-01 1.461374 
1 1 1   16    5   40 o   32.733   1.0963   10.740   0.7167   11.063   0.9978   10.396   1.0302   33.243   1.5007   32.223   1.5986 1.019478 2.192611 
1 1 1   16    5   41 o  107.239   0.7128  115.048   1.5284  115.819   2.1888  114.315   2.1352  107.589   1.0172  106.889   0.9988 0.6994934 1.425611 
1 1 1   16    5   42 o   69.490   0.8352   48.330   1.1608   48.188   1.6446   48.472   1.6386   69.388   1.1851   69.592   1.1773 -0.2043381 1.670485 
1 1 1   16    5   43 o   70.042   0.8192   49.126   1.1470   49.958   1.6045   48.257   1.6402   70.650   1.1355   69.434   1.1811 1.215332 1.638435 
1 1 1   16    5   44 o   62.737   0.8135   39.401   1.0207   39.160   1.4444   39.641   1.4425   62.545   1.1547   62.929   1.1461 -0.3838081 1.626937 
1 1 1   16    5   45 o   19.142   1.9001   3.6859   0.7270   3.8620   1.0399   3.5177   1.0168   19.590   2.6542   18.694   2.7197 0.8965473 3.800187 
1 1 1   16    5   46 o   80.115   0.7170   64.254   1.1488   64.561   1.6198   63.944   1.6296   80.308   1.0085   79.922   1.0195 0.3853073 1.434052 
1 1 1   16    5   47 o   22.917   1.4484   5.2835   0.6629   4.9803   0.9403   5.5830   0.9348   22.259   2.1122   23.575   1.9825 -1.315512 2.896884 
1 1 1   16    5   48 o   88.619   0.6875   78.609   1.2183   80.169   1.7395   77.108   1.7067   89.481   0.9720   87.756   0.9724 1.724800 1.374909 
1 1 1   16    5   49 o   34.643   0.9119   12.028   0.6316   12.251   0.9068   11.818   0.8803   34.955   1.2971   34.332   1.2820 0.6226959 1.823759 
1 1 1   16    5   50 o   35.531   0.8236   12.639   0.5847   13.457   0.8421   11.878   0.8124   36.640   1.1492   34.422   1.1800 2.218369 1.647123 
1 1 1   16    5   51 o   6.9953   2.0755   0.0783   0.4915   0.1794   0.7010  -0.0194   0.6892   7.2752   2.9935   6.7154   2.8756 0.5598259 4.150969 
1 1 1   16    5   52 o   20.517   1.1604   4.2418   0.4759   4.4130   0.6728   4.0703   0.6732   20.934   1.6069   20.099   1.6746 0.8351841 2.320864 
1 1 1   16    5   53 o   38.323   0.6452   14.725   0.4944   14.961   0.6994   14.489   0.6991   38.631   0.9052   38.015   0.9196 0.6160011 1.290330 
1 1 1   16    5   54 o   14.246   1.4977   2.0445   0.4245   2.2609   0.6415   1.8759   0.5662   14.907   2.1517   13.586   2.0839 1.320993 2.995446 
1 1 1   16    5   55 o   26.897   0.7904   7.3283   0.4190   6.9611   0.6410   7.6022   0.5536   26.290   1.2192   27.505   1.0063 -1.215265 1.580824 
1 1 1   16    5   56 o   29.280   0.6344   8.6172   0.3703   8.6665   0.5044   8.5597   0.5452   29.377   0.8586   29.184   0.9341 0.1928558 1.268705 
1 1 1   16    5   57 f   39.836   0.5922   16.092   0.4390   16.346   0.5334   15.558   0.7728   40.366   0.6607   39.307   0.9831 1.059395 1.184463 
1 1 1   16    5   58 o   44.578   0.4656   19.915   0.4099   19.751   0.5374   20.142   0.6337   44.372   0.6056   44.784   0.7075 -0.4118462 0.9312714 
1 1 1   16    5   59 o   13.838   0.8708   1.9432   0.2379   1.9282   0.3122   1.9640   0.3676   13.792   1.1317   13.885   1.3237 -0.9322548E-01 1.741557 
1 1 1   16    5   60 o   12.527   0.8593   1.5820   0.2129   1.4845   0.2777   1.7212   0.3316   12.077   1.1496   12.978   1.2775 -0.9006691 1.718590 
1 1 1   16    5   61 o   12.328   0.7895   1.5424   0.1907   1.5124   0.2453   1.5883   0.3033   12.200   1.0053   12.456   1.2175 -0.2561789 1.578965 
1 1 1   16    5   62 o   17.072   0.4884   2.9527   0.1623   2.9918   0.2079   2.8917   0.2599   17.236   0.6030   16.909   0.7685 0.3275146 0.9768019 
1 1 1   16    5   63 o   17.078   0.4415   2.9757   0.1437   3.0517   0.1794   2.8394   0.2402   17.412   0.5151   16.745   0.7172 0.6674461 0.8830389 
1 1 1   16    5   64 o   19.927   0.3322   4.1443   0.1161   4.3181   0.1365   3.6906   0.2206   20.744   0.3290   19.109   0.5771 1.634695 0.6643131 
1 1 1   16    5   65 o   6.5542   0.9413   0.4971   0.1184   0.6158   0.1551   0.3312   0.1834   7.6932   1.0078   5.4153   1.5901 2.277839 1.882572 
1 1 1   16    5   66 o   3.2340   0.9699   0.0244   0.1112   0.0758   0.1493  -0.0395   0.1667   3.4484   1.3946   3.0195   1.3483 0.4289331 1.939759 
1 1 1   16    5   67 o   8.0485   0.6933   0.6801   0.1112   0.7419   0.1663   0.6302   0.1495   8.3708   0.9934   7.7263   0.9675 0.6445203 1.386678 
1 1 1   16    5   68 o   4.5134   1.0194   0.2344   0.1050   0.2845   0.1518   0.1885   0.1453   4.9034   1.4485   4.1235   1.4348 0.7798185 2.038842 
1 1 1   16    5   69 o   3.1010   0.8938   0.0702   0.0865   0.0676   0.1336   0.0720   0.1136   3.1571   1.3042   3.0448   1.2225 0.1123457 1.787522 
1 1 1   16    5   70 o   3.3409   0.9034   0.1071   0.0836   0.1734   0.1341   0.0649   0.1069   3.7969   1.3726   2.8850   1.1751 0.9119341 1.806885 
1 1 1   16    5   71 o   3.8681   0.8682   0.1653   0.0750   0.2600   0.1245   0.1114   0.0939   4.5483   1.3021   3.1878   1.1489 1.360586 1.736463 
1 1 1   16    5   72 o   4.9509   0.7030   0.2676   0.0653   0.3480   0.1099   0.2237   0.0812   5.4806   1.0404   4.4213   0.9459 1.059282 1.406099 
1 1 1   16    5   73 o   2.6939   0.7912   0.0415   0.0681   0.0748   0.1125   0.0223   0.0856   2.9863   1.2095   2.4015   1.0205 0.5848098 1.582471 
1 1 1   16    5   74 o   2.5747   0.7447   0.0431   0.0622   0.0001   0.0989   0.0713   0.0801   2.4012   1.0585   2.7481   1.0477 -0.3468301 1.489326 
1 1 1   16    5   75 o   2.4779   0.7224   0.0375   0.0570   0.0413   0.0900   0.0350   0.0737   2.5803   1.0682   2.3755   0.9729 0.2048008 1.444881 
1 1 1   16    5   76 o   2.5095   0.7532   0.0042   0.0646  -0.0406   0.0800   0.0882   0.1096   1.9530   0.8958   3.0660   1.2111 -1.113010 1.506448 
1 1 1   16    5   77 o   4.8304   0.7443   0.2679   0.0693   0.2339   0.0910   0.3150   0.1071   4.4726   1.0365   5.1883   1.0685 -0.7156315 1.488623 
1 1 1   16    6    0 o  238.489   1.8009  569.012   12.145  569.012   12.145  569.012   12.145  238.489   2.5469  238.489   2.5469 0.000000 0.000000 
1 1 1   16    6    1 o  129.665   1.9745  168.143   5.1202  165.907   7.1961  170.435   7.2869  128.792   2.7937  130.538   2.7911 -1.745682 3.949036 
1 1 1   16    6    2 o  509.610   2.5864  2597.90   26.360  2594.19   37.208  2601.65   37.351  509.244   3.6533  509.976   3.6620 -0.7313232 5.172707 
1 1 1   16    6    3 o  789.330   3.9746  6236.22   62.704  6256.44   87.182  6214.56   90.251  790.667   5.5132  787.992   5.7267 2.674988 7.949183 
1 1 1   16    6    4 o  676.762   3.3562  4582.74   45.427  4583.23   64.224  4582.25   64.264  676.798   4.7447  676.726   4.7482 0.7202148E-01 6.712481 
1 1 1   16    6    5 o  248.870   1.7071  618.776   8.4793  629.596   12.445  609.401   11.584  250.897   2.4802  246.843   2.3464 4.054520 3.414227 
1 1 1   16    6    6 o  105.538   1.7053  111.490   3.5946  109.446   5.1929  113.370   4.9809  104.608   2.4821  106.468   2.3392 -1.859688 3.410628 
1 1 1   16    6    7 o  390.363   2.1746  1522.93   16.877  1535.86   25.336  1512.62   22.628  391.846   3.2329  388.881   2.9093 2.964874 4.349264 
1 1 1   16    6    8 o   74.777   2.0988   55.943   3.1381   54.732   4.4506   57.140   4.4252   73.972   3.0083   75.582   2.9274 -1.610641 4.197598 
1 1 1   16    6    9 o   71.187   2.2307   50.793   3.1693   53.771   4.4404   47.700   4.5250   73.319   3.0281   69.055   3.2763 4.264267 4.461352 
1 1 1   16    6   10 o  125.289   1.7395  157.020   4.3329  156.806   6.4885  157.192   5.8209  125.211   2.5910  125.367   2.3215 -0.1562424 3.478941 
1 1 1   16    6   11 o  287.228   2.1380  824.084   11.783  821.246   14.703  829.178   19.698  286.548   2.5656  287.908   3.4208 -1.359924 4.275998 
1 1 1   16    6   12 o  237.434   1.7809  564.980   8.3783  555.350   12.690  572.422   11.155  235.634   2.6927  239.235   2.3315 -3.600693 3.561778 
1 1 1   16    6   13 o  350.975   1.8819  1230.84   13.198  1203.70   18.217  1260.82   19.148  346.908   2.6256  355.042   2.6966 -8.134155 3.763724 
1 1 1   16    6   14 o  596.138   3.5982  3548.17   42.043  3599.03   66.659  3514.58   54.179  599.630   5.5583  592.646   4.5709 6.984619 7.196391 
1 1 1   16    6   15 o  662.806   3.4270  4395.73   45.420  4357.27   63.517  4435.98   64.976  659.843   4.8130  665.769   4.8798 -5.925781 6.854002 
1 1 1   16    6   16 o  657.498   3.3991  4326.57   44.697  4319.92   63.036  4333.29   63.388  656.992   4.7973  658.005   4.8167 -1.013306 6.798136 
1 1 1   16    6   17 o  213.999   1.6585  458.251   7.0936  451.993   10.181  464.154   9.8889  212.578   2.3947  215.421   2.2953 -2.842743 3.317058 
1 1 1   16    6   18 o  259.211   2.0347  670.680   10.118  667.017   12.617  677.280   16.936  258.234   2.4430  260.188   3.2547 -1.953522 4.069500 
1 1 1   16    6   19 o  221.500   1.5651  490.369   6.9299  501.939   9.9948  479.657   9.6169  224.014   2.2308  218.986   2.1958 5.028000 3.130193 
1 1 1   16    6   20 o  310.496   1.9215  964.432   11.932  962.573   16.845  966.304   16.905  310.196   2.7152  310.797   2.7197 -0.6004944 3.843034 
1 1 1   16    6   21 f  306.530   1.8960  939.724   11.621  928.683   16.227  951.348   16.650  304.683   2.6630  308.377   2.6996 -3.693970 3.792000 
1 1 1   16    6   22 o  102.830   1.5276  105.818   3.1400  104.007   4.4913  107.549   4.3918  101.968   2.2023  103.691   2.1177 -1.722778 3.055290 
1 1 1   16    6   23 o  109.969   1.4561  120.722   3.1955  117.449   4.3545  124.541   4.7041  108.358   2.0093  111.579   2.1079 -3.221748 2.912186 
1 1 1   16    6   24 f  111.576   1.3723  124.723   3.0515  126.978   4.1653  122.111   4.4832  112.668   1.8485  110.484   2.0289 2.183617 2.744695 
1 1 1   16    6   25 o  102.409   1.4994  104.921   3.0710  105.287   4.3484  104.556   4.3378  102.587   2.1194  102.230   2.1216 0.3567886 2.998798 
1 1 1   16    6   26 o  169.911   1.7163  288.873   5.8321  293.034   8.2649  284.746   8.2309  171.130   2.4148  168.692   2.4396 2.438492 3.432642 
1 1 1   16    6   27 o  208.936   1.4994  436.783   6.2648  445.682   8.8746  427.944   8.8449  211.058   2.1024  206.813   2.1384 4.244537 2.998791 
1 1 1   16    6   28 o  170.038   1.2854  288.667   4.2593  291.876   6.8597  286.653   5.4337  170.798   2.0081  169.279   1.6050 1.518448 2.570711 
1 1 1   16    6   29 o  165.038   1.0585  272.386   3.4933  279.769   4.9853  265.263   4.8965  167.235   1.4905  162.841   1.5035 4.393936 2.117092 
1 1 1   16    6   30 o   92.831   0.9786   86.221   1.8162   86.915   2.5395   85.495   2.5985   93.213   1.3622   92.448   1.4054 0.7654648 1.957240 
1 1 1   16    6   31 o   39.138   1.5803   15.276   1.2346   14.418   1.6834   16.276   1.8160   37.953   2.2178   40.323   2.2519 -2.370770 3.160625 
1 1 1   16    6   32 o  173.571   1.1048  301.321   3.8305  299.186   5.2808  303.691   5.5648  172.924   1.5269  174.217   1.5971 -1.292648 2.209551 
1 1 1   16    6   33 o   94.557   0.8702   89.444   1.6457   90.023   2.3326   88.870   2.3221   94.862   1.2295   94.252   1.2319 0.6099243 1.740415 
1 1 1   16    6   34 o  166.933   1.0421  278.619   3.4725  282.280   5.0860  275.422   4.7528  167.956   1.5141  165.909   1.4323 2.047302 2.084234 
1 1 1   16    6   35 o  167.279   1.0397  279.226   3.4430  285.424   5.2851  274.656   4.5382  168.880   1.5648  165.679   1.3696 3.201416 2.079469 
1 1 1   16    6   36 o  100.797   0.7977  101.643   1.6080  102.348   2.2804  100.946   2.2678  101.145   1.1273  100.450   1.1288 0.6950150 1.595304 
1 1 1   16    6   37 o   77.904   0.7755   60.711   1.2082   61.638   1.7202   59.808   1.6972   78.491   1.0958   77.317   1.0976 1.173561 1.550960 
1 1 1   16    6   38 o   64.154   0.8135   41.145   1.0416   40.636   1.4243   41.729   1.5273   63.729   1.1175   64.579   1.1825 -0.8494644 1.626983 
1 1 1   16    6   39 o   36.823   1.0542   13.556   0.7757   13.172   1.0697   13.981   1.1265   36.275   1.4744   37.371   1.5071 -1.096321 2.108368 
1 1 1   16    6   40 o   44.284   0.8729   19.631   0.7728   19.808   1.0806   19.447   1.1056   44.488   1.2145   44.080   1.2541 0.4082832 1.745792 
1 1 1   16    6   41 o   76.034   0.6811   57.762   1.0343   59.339   1.5103   56.370   1.4193   77.009   0.9806   75.059   0.9454 1.949921 1.362154 
1 1 1   16    6   42 o   48.844   0.9991   24.427   0.8647   22.721   1.6384   25.085   1.0181   47.620   1.7203   50.068   1.0167 -2.448174 1.998291 
1 1 1   16    6   43 o  130.168   0.8671  169.630   2.2572  169.508   3.1735  169.754   3.2112  130.122   1.2194  130.215   1.2330 -0.9309387E-01 1.734184 
1 1 1   16    6   44 o   29.345   1.3494   8.6431   0.7915   8.3261   1.1225   8.9564   1.1162   28.808   1.9483   29.882   1.8676 -1.074587 2.698893 
1 1 1   16    6   45 o   49.887   0.8484   24.928   0.8463   24.614   1.2039   25.235   1.1900   49.576   1.2142   50.199   1.1853 -0.6237869 1.696774 
1 1 1   16    6   46 o   58.600   0.7617   34.385   0.8927   34.475   1.2602   34.296   1.2647   58.677   1.0739   58.524   1.0805 0.1530075 1.523363 
1 1 1   16    6   47 o  101.558   0.7291  103.275   1.4807  103.028   2.0788  103.529   2.1097  101.435   1.0247  101.680   1.0374 -0.2447281 1.458156 
1 1 1   16    6   48 o   82.167   0.6752   67.605   1.1094   67.438   1.5548   67.779   1.5836   82.064   0.9473   82.270   0.9624 -0.2056351 1.350428 
1 1 1   16    6   49 o   9.2731   2.3471   0.7484   0.5533   0.6741   0.7893   0.8203   0.7759   9.0583   3.3245   9.4879   3.3142 -0.4296341 4.694237 
1 1 1   16    6   50 o   46.634   0.6931   21.791   0.6463   21.414   0.9141   22.168   0.9140   46.229   0.9887   47.038   0.9716 -0.8080635 1.386152 
1 1 1   16    6   51 o   54.857   0.6155   30.141   0.6752   29.646   0.9444   30.659   0.9657   54.397   0.8680   55.317   0.8729 -0.9202118 1.231037 
1 1 1   16    6   52 o   9.9903   2.0531   1.0288   0.4448   1.3435   0.6376   0.7304   0.6208   11.241   2.8348   8.7396   2.9705 2.501539 4.106126 
1 1 1   16    6   53 o   21.816   1.0589   4.8097   0.4590   5.4817   0.6535   4.1552   0.6450   23.335   1.4003   20.297   1.5889 3.037979 2.117853 
1 1 1   16    6   54 o   39.901   0.7614   16.037   0.5681   15.909   0.9974   16.098   0.6912   39.745   1.2547   40.056   0.8628 -0.3101234 1.522725 
1 1 1   16    6   55 o   8.7210   1.8925   0.7886   0.3620   0.6917   0.4979   0.8972   0.5272   8.2420   2.6586   9.2000   2.6941 -0.9579897 3.784971 
1 1 1   16    6   56 o   13.320   1.2452   1.7581   0.3268   1.4811   0.4217   2.1743   0.5170   12.047   1.7504   14.593   1.7714 -2.545849 2.490323 
1 1 1   16    6   57 o   6.5526   1.8093   0.3175   0.3283   0.4212   0.3808   0.0171   0.6479   6.6568   2.3219   6.4485   2.7755 0.2082868 3.618682 
1 1 1   16    6   58 o   17.593   0.7595   3.1379   0.2643   3.1880   0.3504   3.0719   0.4025   17.771   0.9859   17.415   1.1556 0.3566914 1.519022 
1 1 1   16    6   59 o   5.0731   1.3860   0.1086   0.2255   0.3791   0.3038  -0.2233   0.3365   6.1509   2.0780   3.9952   1.8346 2.155709 2.771933 
1 1 1   16    6   60 o   14.975   0.6928   2.3201   0.2031   2.7196   0.2786   1.8670   0.2966   16.405   0.8491   13.545   1.0950 2.859685 1.385649 
1 1 1   16    6   61 o   29.682   0.3581   8.8720   0.2115   9.0808   0.2871   8.6240   0.3128   30.073   0.4773   29.292   0.5340 0.7812347 0.7161736 
1 1 1   16    6   62 o   10.414   0.7755   1.1229   0.1588   1.1761   0.2094   1.0510   0.2434   10.735   0.9755   10.094   1.2057 0.6407223 1.550916 
1 1 1   16    6   63 o   4.5742   1.1722   0.1496   0.1467   0.0062   0.1923   0.3491   0.2269   3.5102   1.5114   5.6382   1.7921 -2.127940 2.344368 
1 1 1   16    6   64 o   14.234   0.4511   2.0496   0.1235   2.0336   0.1544   2.0779   0.2056   14.186   0.5441   14.283   0.7198 -0.9769821E-01 0.9022995 
1 1 1   16    6   65 o   6.1972   1.0054   0.4400   0.1269   0.5702   0.1734   0.2896   0.1863   7.3236   1.1837   5.0707   1.6255 2.252878 2.010841 
1 1 1   16    6   66 o   9.4859   0.5622   0.9759   0.1005   1.1164   0.1291   0.7600   0.1600   10.458   0.6172   8.5142   0.9398 1.943303 1.124364 
1 1 1   16    6   67 o   5.0747   0.9156   0.2944   0.0926   0.2876   0.1220   0.3038   0.1421   5.0318   1.2227   5.1175   1.3632 -0.8567095E-01 1.831188 
1 1 1   16    6   68 o   2.9832   0.9052   0.0185   0.0954  -0.0167   0.1226   0.0722   0.1517   2.6252   1.1652   3.3413   1.3855 -0.7161179 1.810329 
1 1 1   16    6   69 o   8.7771   0.4554   0.7801   0.0766   0.7230   0.0942   0.8916   0.1316   8.3617   0.5630   9.1924   0.7159 -0.8307972 0.9107700 
1 1 1   16    6   70 o   3.0386   0.8865   0.0662   0.0853   0.1099   0.1380   0.0391   0.1085   3.3541   1.3471   2.7231   1.1526 0.6309426 1.772945 
1 1 1   16    6   71 o   6.3706   0.6539   0.4631   0.0726   0.4232   0.1311   0.4808   0.0873   5.9805   1.1374   6.7606   0.6454 -0.7801356 1.307740 
1 1 1   16    6   72 o   2.9257   0.8086   0.0716   0.0739  -0.0147   0.1178   0.1276   0.0949   2.5106   1.1271   3.3407   1.1598 -0.8300910 1.617222 
1 1 1   16    6   73 o   4.4661   0.7141   0.2282   0.0591   0.2407   0.1044   0.2223   0.0718   4.4635   1.1594   4.4687   0.8339 -0.5196571E-02 1.428156 
1 1 1   16    6   74 o   2.0375   0.6348  -0.0251   0.0557  -0.1526   0.0976   0.0364   0.0678   1.7500   0.8537   2.3249   0.9398 -0.5749253 1.269625 
1 1 1   16    6   75 f   3.0541   0.8095   0.0800   0.0663   0.0370   0.0829   0.1562   0.1104   2.4828   1.0266   3.6255   1.2518 -1.142704 1.618903 
1 1 1   16    6   76 o   2.9181   0.7288   0.0878   0.0523   0.0716   0.0672   0.1126   0.0831   2.6689   0.9712   3.1673   1.0869 -0.4983737 1.457617 
1 1 1   16    6   77 o   2.0836   0.6580  -0.0154   0.0560  -0.0233   0.0798  -0.0077   0.0787   2.0436   0.9219   2.1236   0.9391 -0.8002090E-01 1.315943 
1 1 1   16    7    0 o  445.186   2.5170  1982.62   31.689  1982.62   31.689  1982.62   31.689  445.186   3.5596  445.186   3.5596 0.000000 0.000000 
1 1 1   16    7    1 f  162.680   1.6014  264.740   5.2093  269.595   7.3425  259.820   7.3918  164.182   2.2361  161.178   2.2931 3.004318 3.202833 
1 1 1   16    7    2 o  405.208   2.1763  1642.65   17.634  1615.91   25.026  1669.01   24.851  401.932   3.1133  408.484   3.0418 -6.552155 4.352582 
1 1 1   16    7    3 o  196.730   1.6202  387.550   6.3535  393.191   8.6734  381.017   9.3332  198.278   2.1872  195.182   2.3909 3.096176 3.240393 
1 1 1   16    7    4 o  134.039   1.8779  179.406   4.9668  177.930   6.4997  181.477   7.7002  133.380   2.4365  134.698   2.8583 -1.318573 3.755891 
1 1 1   16    7    5 o  446.089   2.3031  1990.27   20.546  1975.05   28.789  2006.08   29.330  444.351   3.2394  447.827   3.2747 -3.475189 4.606269 
1 1 1   16    7    6 o   78.884   2.0359   62.224   3.2109   62.814   4.6116   61.670   4.4732   79.246   2.9097   78.521   2.8484 0.7245941 4.071814 
1 1 1   16    7    7 o  231.931   1.5500  538.323   7.1838  528.282   10.312  547.790   10.013  229.828   2.2435  234.034   2.1393 -4.206436 3.099945 
1 1 1   16    7    8 o  370.792   2.0284  1375.27   15.028  1373.39   21.724  1376.99   20.812  370.547   2.9313  371.037   2.8046 -0.4894409 4.056883 
1 1 1   16    7    9 o  710.292   3.5106  5048.75   49.871  5041.86   70.396  5055.69   70.661  709.806   4.9588  710.778   4.9707 -0.9713745 7.021205 
1 1 1   16    7   10 o  321.572   2.0915  1033.16   13.411  1019.46   18.218  1049.36   19.815  319.251   2.8533  323.892   3.0588 -4.641296 4.182997 
1 1 1   16    7   11 o  239.622   1.6130  574.176   7.6776  575.175   11.556  573.386   10.272  239.806   2.4095  239.438   2.1451 0.3686981 3.226012 
1 1 1   16    7   12 o  174.135   1.4854  303.148   5.1708  299.452   7.1845  307.121   7.4478  173.035   2.0760  175.236   2.1251 -2.201126 2.970835 
1 1 1   16    7   13 o  311.352   2.0472  969.631   12.716  970.392   18.665  968.972   17.370  311.463   2.9963  311.241   2.7905 0.2215576 4.094488 
1 1 1   16    7   14 o  314.945   2.1381  990.275   13.307  1004.86   20.529  979.706   17.477  316.933   3.2386  312.957   2.7922 3.975891 4.276106 
1 1 1   16    7   15 o  331.979   2.4974  1102.18   16.572  1115.91   23.904  1089.47   22.995  333.967   3.5789  329.992   3.4842 3.975525 4.994782 
1 1 1   16    7   16 o  358.502   2.1786  1285.76   15.621  1281.73   22.070  1289.80   22.112  357.939   3.0829  359.065   3.0791 -1.125732 4.357235 
1 1 1   16    7   17 f  251.736   2.0458  635.286   10.233  646.320   13.779  621.713   15.282  254.185   2.7104  249.287   3.0652 4.897614 4.091669 
1 1 1   16    7   18 o  425.522   2.9451  1810.33   24.956  1791.95   33.683  1832.70   37.159  423.146   3.9801  427.899   4.3420 -4.752899 5.890170 
1 1 1   16    7   19 o  426.957   2.4518  1822.91   20.879  1808.26   28.436  1840.06   30.754  425.107   3.3445  428.809   3.5860 -3.701935 4.903578 
1 1 1   16    7   20 o  156.434   1.4467  244.963   4.5216  249.553   6.2896  240.053   6.5049  157.953   1.9910  154.916   2.0995 3.037598 2.893410 
1 1 1   16    7   21 o  120.423   1.6101  144.734   3.8654  149.071   5.7360  141.125   5.2316  122.071   2.3495  118.776   2.2023 3.294968 3.220283 
1 1 1   16    7   22 f  335.917   1.9316  1129.09   12.975  1127.73   18.196  1130.49   18.508  335.714   2.7101  336.120   2.7531 -0.4062500 3.863189 
1 1 1   16    7   23 o  184.590   1.3633  340.013   4.9928  334.428   6.6279  347.340   7.5914  182.846   1.8124  186.334   2.0370 -3.488525 2.726626 
1 1 1   16    7   24 o  265.721   1.7862  703.055   9.3691  685.796   12.230  727.573   14.577  261.805   2.3357  269.636   2.7030 -7.831085 3.572381 
1 1 1   16    7   25 o  122.910   1.1466  150.994   2.8154  148.730   3.8792  153.514   4.0927  121.938   1.5906  123.882   1.6518 -1.944031 2.293174 
1 1 1   16    7   26 o  113.275   1.1587  128.070   2.6086  125.907   3.4851  130.825   3.9338  112.191   1.5532  114.358   1.7200 -2.166733 2.317459 
1 1 1   16    7   27 o  110.247   1.3295  121.753   2.9279  126.180   4.0935  117.116   4.1895  112.303   1.8225  108.191   1.9361 4.111816 2.658973 
1 1 1   16    7   28 o   39.399   2.1602   15.500   1.6995   16.389   2.4905   14.725   2.3249   40.454   3.0782   38.345   3.0316 2.108898 4.320440 
1 1 1   16    7   29 o  160.055   1.1864  256.295   3.7949  256.158   5.2659  256.442   5.4738  160.012   1.6455  160.098   1.7095 -0.8573914E-01 2.372769 
1 1 1   16    7   30 o   94.016   1.1406   88.482   2.1435   90.713   3.0104   86.188   3.0529   95.219   1.5808   92.813   1.6447 2.406784 2.281172 
1 1 1   16    7   31 o   86.669   0.9545   75.100   1.6508   74.458   2.2563   75.840   2.4216   86.272   1.3077   87.067   1.3907 -0.7948608 1.908913 
1 1 1   16    7   32 o  134.301   1.1506  180.900   3.0776  185.440   4.1969  175.619   4.5266  136.133   1.5415  132.470   1.7085 3.663376 2.301120 
1 1 1   16    7   33 f  121.647   0.9213  148.089   2.2380  148.688   3.0832  147.423   3.2537  121.909   1.2645  121.386   1.3402 0.5232544 1.842640 
1 1 1   16    7   34 o   93.848   0.9383   88.316   1.7562   91.235   2.4196   85.067   2.5530   95.493   1.2669   92.204   1.3844 3.288971 1.876621 
1 1 1   16    7   35 o  147.885   1.1208  219.429   3.1903  216.911   5.2707  220.884   4.0079  147.196   1.7904  148.574   1.3488 -1.378296 2.241574 
1 1 1   16    7   36 o  111.983   0.7958  125.306   1.7804  122.302   2.4497  128.668   2.5920  110.563   1.1078  113.402   1.1428 -2.839203 1.591657 
1 1 1   16    7   37 o   43.698   1.0598   19.068   0.9094   18.874   1.1764   19.354   1.4336   43.427   1.3545   43.968   1.6303 -0.5408936 2.119577 
1 1 1   16    7   38 o   37.214   1.0795   13.891   0.8017   14.415   1.1113   13.323   1.1575   37.948   1.4642   36.479   1.5866 1.469501 2.158990 
1 1 1   16    7   39 o   60.557   0.7424   36.696   0.8989   36.807   1.2571   36.580   1.2859   60.651   1.0363   60.463   1.0634 0.1881218 1.484833 
1 1 1   16    7   40 o  120.375   0.7531  144.879   1.8117  142.132   2.5038  147.897   2.6247  119.179   1.0504  121.570   1.0795 -2.390717 1.506255 
1 1 1   16    7   41 o   21.948   1.4512   4.8282   0.6364   4.5390   0.8897   5.1313   0.9106   21.274   2.0910   22.622   2.0127 -1.347866 2.902325 
1 1 1   16    7   42 o   89.301   0.6575   79.795   1.1742   79.324   1.6541   80.273   1.6671   89.035   0.9289   89.566   0.9307 -0.5309143 1.314906 
1 1 1   16    7   43 o   25.055   1.0658   6.2567   0.5316   5.4650   0.7260   7.1719   0.7805   23.353   1.5543   26.756   1.4586 -3.402691 2.131532 
1 1 1   16    7   44 o   17.142   2.1846   3.0229   0.7302   3.3577   1.0368   2.6932   1.0287   18.252   2.8402   16.033   3.3203 2.219397 4.369274 
1 1 1   16    7   45 o   49.210   0.8414   24.249   0.8279   24.014   1.1570   24.496   1.1853   48.966   1.1814   49.454   1.1983 -0.4874229 1.682790 
1 1 1   16    7   46 o   37.264   0.9795   13.921   0.7298   14.248   1.0314   13.593   1.0328   37.703   1.3678   36.824   1.4023 0.8783417 1.958924 
1 1 1   16    7   47 o   33.032   1.0209   10.939   0.6742   10.639   0.9413   11.255   0.9662   32.568   1.4452   33.497   1.4422 -0.9287567 2.041702 
1 1 1   16    7   48 o   53.678   0.7057   28.847   0.7573   28.295   1.0543   29.435   1.0886   53.149   0.9919   54.208   1.0041 -1.058865 1.411364 
1 1 1   16    7   49 o   32.685   0.9194   10.718   0.6010   10.737   0.8460   10.700   0.8539   32.714   1.2931   32.657   1.3074 0.5776978E-01 1.838843 
1 1 1   16    7   50 o   38.545   0.7619   14.897   0.5873   14.721   0.8263   15.077   0.8350   38.314   1.0783   38.775   1.0768 -0.4609337 1.523878 
1 1 1   16    7   51 o   55.025   0.6336   30.349   0.6971   30.419   0.9735   30.275   0.9986   55.091   0.8835   54.958   0.9085 0.1337204 1.267285 
1 1 1   16    7   52 o   38.571   0.6946   14.915   0.5354   15.797   0.7665   14.075   0.7482   39.686   0.9657   37.456   0.9987 2.229481 1.389268 
1 1 1   16    7   53 o   12.171   1.8267   1.5779   0.4309   1.5533   0.6122   1.6021   0.6068   12.068   2.6101   12.273   2.5562 -0.2050276 3.653330 
1 1 1   16    7   54 f   7.6843   1.9183   0.4877   0.3973   0.0563   0.5841   0.8591   0.5420   6.3181   2.6741   9.0506   2.7511 -2.732451 3.836581 
1 1 1   16    7   55 o   12.120   1.4055   1.5332   0.3305   1.6023   0.4490   1.4515   0.4881   12.534   1.7911   11.705   2.1665 0.8288870 2.811056 
1 1 1   16    7   56 o   25.339   0.6406   6.4776   0.3226   6.6179   0.4350   6.3062   0.4808   25.655   0.8478   25.024   0.9607 0.6309280 1.281253 
1 1 1   16    7   57 o   12.556   1.3447   1.7504   0.2981   1.9427   0.3674   1.3800   0.5099   13.828   1.3283   11.283   2.3384 2.544782 2.689312 
1 1 1   16    7   58 o   40.302   0.4058   16.279   0.3250   16.093   0.4342   16.514   0.4900   40.050   0.5421   40.554   0.6041 -0.5041199 0.8116744 
1 1 1   16    7   59 o   12.025   0.9149   1.4879   0.2181   1.5519   0.2936   1.4091   0.3257   12.337   1.1898   11.714   1.3902 0.6226063 1.829806 
1 1 1   16    7   60 f   23.427   0.4584   5.5228   0.2131   5.4969   0.2842   5.5561   0.3223   23.374   0.6079   23.480   0.6862 -0.1059284 0.9167504 
1 1 1   16    7   61 o   6.1527   1.3163   0.4084   0.1748   0.3819   0.2337   0.4421   0.2634   5.9445   1.8065   6.3609   1.9149 -0.4164042 2.632530 
1 1 1   16    7   62 o   7.9375   1.0232   0.6746   0.1570   0.6777   0.2078   0.6706   0.2398   8.0599   1.2889   7.8151   1.5894 0.2448716 2.046349 
1 1 1   16    7   63 o   11.328   0.6449   1.3318   0.1435   1.4033   0.1895   1.2357   0.2198   11.721   0.8083   10.936   1.0050 0.7850122 1.289766 
1 1 1   16    7   64 o   14.110   0.4497   2.0671   0.1234   2.2544   0.1615   1.8052   0.1911   14.925   0.5412   13.296   0.7185 1.629673 0.8994897 
1 1 1   16    7   65 o   5.3364   1.0276   0.3328   0.1215   0.4692   0.1642   0.1674   0.1808   6.4794   1.3125   4.1935   1.5814 2.285910 2.055129 
1 1 1   16    7   66 o   9.0366   0.5879   0.8435   0.1047   0.8100   0.1357   0.8928   0.1645   8.8437   0.7672   9.2295   0.8909 -0.3858194 1.175751 
1 1 1   16    7   67 o   8.5246   0.5506   0.7798   0.0900   0.8534   0.1158   0.6679   0.1428   9.1057   0.6361   7.9434   0.8989 1.162249 1.101176 
1 1 1   16    7   68 o   4.4398   0.8918   0.2392   0.0874   0.3126   0.1177   0.1489   0.1305   5.1854   1.1632   3.6941   1.3522 1.491300 1.783658 
1 1 1   16    7   69 o   7.7524   0.5871   0.6710   0.0821   0.6012   0.1471   0.7026   0.0990   7.3066   1.0069   8.1981   0.6039 -0.8914599 1.174110 
1 1 1   16    7   70 o   3.1277   0.8632   0.0942   0.0809   0.0240   0.1345   0.1339   0.1012   2.8447   1.2447   3.4106   1.1962 -0.5659173 1.726307 
1 1 1   16    7   71 o   7.9228   0.4908   0.6403   0.0757   0.7778   0.1259   0.5625   0.0947   8.5346   0.7377   7.3109   0.6476 1.223654 0.9816373 
1 1 1   16    7   72 o   6.0973   0.3847   0.3848   0.0465   0.4528   0.0675   0.3234   0.0642   6.6222   0.5098   5.5725   0.5763 1.049714 0.7694051 
1 1 1   16    7   73 o   2.6791   0.7273   0.0634   0.0543   0.0849   0.0833   0.0474   0.0717   2.8946   1.0770   2.4636   0.9777 0.4310045 1.454575 
1 1 1   16    7   74 o   4.6050   0.6027   0.2396   0.0532   0.1690   0.0757   0.3085   0.0749   3.8155   0.9858   5.3944   0.6938 -1.578927 1.205462 
1 1 1   16    7   75 o   3.8902   0.6054   0.1703   0.0458   0.1739   0.0670   0.1671   0.0627   3.9208   0.8761   3.8596   0.8359 0.6119633E-01 1.210876 
1 1 1   16    7   76 o   6.7282   0.3968   0.4568   0.0524   0.4028   0.0667   0.5436   0.0846   6.2366   0.5350   7.2197   0.5861 -0.9831114 0.7935318 
1 1 1   16    8    0 o  661.232   3.2827  4374.29   61.389  4374.29   61.389  4374.29   61.389  661.232   4.6425  661.232   4.6425 0.000000 0.000000 
1 1 1   16    8    1 o  608.948   3.0408  3709.45   37.027  3673.72   51.782  3746.83   52.965  605.951   4.2728  611.946   4.3276 -5.995117 6.081522 
1 1 1   16    8    2 o   55.426   2.7968   30.775   3.0960   32.315   4.3505   29.194   4.4069   56.834   3.8274   54.019   4.0791 2.815144 5.593536 
1 1 1   16    8    3 o  265.373   1.8412  703.750   9.7301  710.951   14.479  697.821   13.139  266.608   2.7154  264.139   2.4872 2.468597 3.682347 
1 1 1   16    8    4 o  150.620   1.4501  226.570   4.3651  237.548   6.3080  216.482   6.0466  154.116   2.0465  147.124   2.0549 6.992325 2.900151 
1 1 1   16    8    5 o  317.436   2.2011  1008.32   13.849  1010.69   18.408  1005.22   21.023  317.874   2.8955  316.999   3.3159 0.8747253 4.402162 
1 1 1   16    8    6 o  279.642   1.7296  783.438   9.6523  758.600   13.983  806.045   13.340  275.400   2.5387  283.885   2.3496 -8.485565 3.459130 
1 1 1   16    8    7 o  132.122   1.5205  174.683   4.0155  168.445   5.6971  180.841   5.6606  129.776   2.1950  134.468   2.1048 -4.691330 3.041062 
1 1 1   16    8    8 o  145.165   1.5411  210.596   4.4702  214.384   6.4864  207.170   6.1690  146.407   2.2152  143.923   2.1432 2.483719 3.082252 
1 1 1   16    8    9 o  499.796   2.8464  2499.94   28.432  2516.47   39.549  2482.26   40.904  501.511   3.9430  498.080   4.1062 3.431122 5.692781 
1 1 1   16    8   10 o  304.719   2.1568  928.955   13.117  930.583   17.991  927.108   19.166  305.007   2.9493  304.431   3.1479 0.5766907 4.313661 
1 1 1   16    8   11 o  400.504   2.4056  1604.61   19.268  1592.09   27.092  1617.42   27.410  398.924   3.3957  402.084   3.4085 -3.159760 4.811244 
1 1 1   16    8   12 o  336.497   2.0968  1132.69   14.111  1125.20   19.927  1140.22   19.986  335.381   2.9708  337.612   2.9598 -2.231049 4.193636 
1 1 1   16    8   13 o  308.548   2.1796  952.295   13.166  952.931   20.880  951.876   16.962  308.621   3.3828  308.475   2.7494 0.1455078 4.359185 
1 1 1   16    8   14 f  284.274   1.9919  808.346   11.324  815.363   16.101  801.477   15.930  285.494   2.8198  283.053   2.8140 2.441254 3.983730 
1 1 1   16    8   15 o  505.783   2.9402  2560.00   29.737  2544.77   41.628  2575.86   42.494  504.250   4.1277  507.315   4.1881 -3.065125 5.880329 
1 1 1   16    8   16 o   63.624   2.6482   40.008   3.2924   38.285   4.1879   42.796   5.3274   61.856   3.3852   65.391   4.0735 -3.534557 5.296482 
1 1 1   16    8   17 o  225.011   1.5429  506.480   6.9420  508.977   9.7332  503.894   9.9040  225.576   2.1574  224.445   2.2063 1.130447 3.085824 
1 1 1   16    8   18 o  182.370   1.6001  334.320   5.6783  339.944   7.2696  325.520   9.0938  184.353   1.9717  180.386   2.5207 3.967300 3.200172 
1 1 1   16    8   19 o  176.668   1.3773  312.013   4.8542  314.750   7.1377  309.658   6.6212  177.386   2.0119  175.949   1.8816 1.437729 2.754638 
1 1 1   16    8   20 o  153.997   1.5981  236.707   4.8323  240.080   7.6198  234.438   6.2498  154.906   2.4595  153.087   2.0413 1.819321 3.196211 
1 1 1   16    8   21 o  238.022   1.3802  566.584   6.5666  562.104   9.1201  571.408   9.4627  237.047   1.9237  238.998   1.9797 -1.951294 2.760365 
1 1 1   16    8   22 o  269.011   1.4834  723.953   7.9796  722.502   11.167  725.467   11.406  268.736   2.0777  269.285   2.1179 -0.5485229 2.966868 
1 1 1   16    8   23 o  215.700   1.2761  465.237   5.5020  460.013   7.6379  470.871   7.9325  214.443   1.7809  216.957   1.8281 -2.514252 2.552150 
1 1 1   16    8   24 o  226.754   1.3202  512.932   5.9655  498.316   8.0529  530.708   8.8808  223.188   1.8041  230.321   1.9279 -7.133347 2.640368 
1 1 1   16    8   25 o   74.823   1.2272   56.049   1.8329   56.714   2.5232   55.306   2.6670   75.294   1.6756   74.352   1.7935 0.9422455 2.454406 
1 1 1   16    8   26 o   71.051   1.2121   50.584   1.7194   52.237   2.3872   48.802   2.4786   72.260   1.6518   69.842   1.7745 2.418716 2.424274 
1 1 1   16    8   27 o  207.967   1.4319  432.904   5.9517  435.918   8.2832  429.687   8.5575  208.719   1.9843  207.216   2.0649 1.502655 2.863769 
1 1 1   16    8   28 o  259.940   1.4537  676.209   7.5573  676.661   10.662  675.754   10.713  260.027   2.0503  259.852   2.0614 0.1753540 2.907381 
1 1 1   16    8   29 o   48.325   1.4986   23.279   1.4445   24.647   2.1413   22.137   1.9568   49.621   2.1576   47.029   2.0804 2.592541 2.997217 
1 1 1   16    8   30 o   90.804   1.0132   82.448   1.8392   86.186   2.6331   78.886   2.5701   92.814   1.4185   88.795   1.4472 4.018822 2.026473 
1 1 1   16    8   31 o  174.917   1.1422  306.235   3.9781  306.764   5.3806  305.597   5.9081  175.090   1.5365  174.745   1.6905 0.3452148 2.284440 
1 1 1   16    8   32 o  124.542   0.9665  155.220   2.4041  155.725   3.3181  154.662   3.4882  124.757   1.3298  124.327   1.4028 0.4299927 1.932961 
1 1 1   16    8   33 o  114.379   0.8653  130.880   1.9783  131.144   2.8477  130.633   2.7502  114.490   1.2436  114.268   1.2034 0.2214432 1.730555 
1 1 1   16    8   34 o   35.865   1.3235   12.872   0.9467   12.786   1.2897   12.973   1.3941   35.736   1.8044   35.994   1.9366 -0.2575989 2.646940 
1 1 1   16    8   35 o  124.635   0.8281  155.327   2.0628  152.957   2.8554  157.914   2.9833  123.642   1.1547  125.628   1.1874 -1.985878 1.656239 
1 1 1   16    8   36 o   49.349   1.0039   24.275   0.9714   23.882   1.2511   24.873   1.5416   48.851   1.2805   49.846   1.5464 -0.9952774 2.007730 
1 1 1   16    8   37 o   79.630   0.7632   63.444   1.2154   64.091   1.7209   62.800   1.7167   80.035   1.0751   79.225   1.0834 0.8102188 1.526303 
1 1 1   16    8   38 o   58.855   0.7652   34.663   0.9000   34.716   1.2479   34.606   1.2992   58.902   1.0593   58.807   1.1046 0.9489059E-01 1.530457 
1 1 1   16    8   39 o   80.057   0.7283   64.189   1.1600   64.708   1.5662   63.559   1.7265   80.418   0.9738   79.696   1.0832 0.7222519 1.456539 
1 1 1   16    8   40 o  121.679   0.7895  148.140   1.9117  147.787   2.5765  148.573   2.8513  121.522   1.0601  121.835   1.1702 -0.3129730 1.578941 
1 1 1   16    8   41 o   31.193   0.9987   9.7252   0.6224   9.2694   0.8580   10.232   0.9043   30.423   1.4102   31.963   1.4146 -1.539759 1.997464 
1 1 1   16    8   42 f   43.539   0.7509   18.972   0.6535   19.871   0.9309   18.099   0.9175   44.557   1.0446   42.522   1.0788 2.034500 1.501712 
1 1 1   16    8   43 o   47.459   0.6746   22.544   0.6403   22.968   0.9067   22.122   0.9042   47.905   0.9463   47.013   0.9617 0.8918610 1.349234 
1 1 1   16    8   44 f   46.837   0.6059   21.960   0.5673   22.182   0.7935   21.728   0.8115   47.080   0.8427   46.593   0.8708 0.4864044 1.211777 
1 1 1   16    8   45 o   28.045   1.2463   7.8906   0.6987   7.5430   0.9771   8.2543   0.9995   27.412   1.7823   28.677   1.7427 -1.265844 2.492682 
1 1 1   16    8   46 o   34.443   1.0061   11.895   0.6930   11.560   0.9732   12.240   0.9869   33.951   1.4333   34.936   1.4125 -0.9856110 2.012285 
1 1 1   16    8   47 o   62.544   0.6851   39.175   0.8568   39.025   1.1995   39.332   1.2243   62.422   0.9608   62.665   0.9768 -0.2434769 1.370160 
1 1 1   16    8   48 f   14.883   2.0110   2.3501   0.5779   1.6481   0.8279   3.0171   0.8070   12.485   3.2749   17.282   2.3349 -4.797026 4.022013 
1 1 1   16    8   49 o   37.634   0.8440   14.208   0.6349   14.143   0.8819   14.277   0.9148   37.548   1.1743   37.721   1.2126 -0.1725922 1.687986 
1 1 1   16    8   50 o   69.020   0.6385   47.735   0.8810   47.386   1.2261   48.107   1.2668   68.761   0.8916   69.278   0.9143 -0.5170288 1.277048 
1 1 1   16    8   51 o   45.275   0.6654   20.553   0.6008   20.531   0.8192   20.579   0.8839   45.253   0.9052   45.297   0.9756 -0.4402542E-01 1.330883 
1 1 1   16    8   52 o   17.486   1.2765   3.1261   0.4412   3.6070   0.6174   2.6241   0.6308   18.893   1.6338   16.078   1.9617 2.815310 2.552943 
1 1 1   16    8   53 f   22.871   0.9687   5.2199   0.4406   5.9457   0.6651   4.6521   0.5882   24.272   1.3701   21.470   1.3699 2.802254 1.937431 
1 1 1   16    8   54 o   46.371   0.5534   21.584   0.5129   20.615   0.7231   22.566   0.7277   45.319   0.7978   47.422   0.7673 -2.102726 1.106866 
1 1 1   16    8   55 o   14.562   1.0783   2.1597   0.3136   2.2444   0.4376   2.0704   0.4495   14.864   1.4719   14.260   1.5761 0.6038427 2.156574 
1 1 1   16    8   56 o   16.145   0.8911   2.6662   0.2850   2.9637   0.3935   2.3382   0.4132   17.118   1.1495   15.171   1.3619 1.947892 1.782175 
1 1 1   16    8   57 o   13.858   1.0383   1.8381   0.2769   1.5229   0.3397   2.4627   0.4782   12.217   1.3902   15.500   1.5425 -3.282834 2.076535 
1 1 1   16    8   58 o   21.652   0.5496   4.6811   0.2363   4.3730   0.3126   5.0921   0.3610   20.834   0.7502   22.470   0.8034 -1.635586 1.099168 
1 1 1   16    8   59 o   10.855   0.9404   1.2138   0.2025   1.2366   0.2714   1.1852   0.3041   10.991   1.2349   10.720   1.4185 0.2706137 1.880710 
1 1 1   16    8   60 o   12.617   0.7463   1.6348   0.1870   1.7263   0.2545   1.5276   0.2756   13.021   0.9771   12.213   1.1282 0.8084202 1.492519 
1 1 1   16    8   61 o   5.2623   1.2814   0.2551   0.1693   0.1243   0.2272   0.4183   0.2538   4.3589   1.7371   6.1658   1.8842 -1.806854 2.562796 
1 1 1   16    8   62 o   9.0029   0.9131   0.8803   0.1560   1.0023   0.2099   0.7297   0.2332   9.8405   1.0665   8.1653   1.4825 1.675155 1.826251 
1 1 1   16    8   63 o   6.3788   1.1731   0.4704   0.1520   0.5279   0.2045   0.3995   0.2271   6.8533   1.5311   5.9043   1.7778 0.9490027 2.346243 
1 1 1   16    8   64 o   7.5362   0.9167   0.6229   0.1343   0.6603   0.1847   0.5810   0.1957   7.8751   1.1724   7.1973   1.4096 0.6777892 1.833446 
1 1 1   16    8   65 o   5.2001   1.0977   0.3156   0.1227   0.3077   0.1711   0.3241   0.1762   5.1389   1.5425   5.2613   1.5623 -0.1224585 2.195489 
1 1 1   16    8   66 o   7.2268   0.8029   0.5939   0.1078   0.7586   0.1485   0.4102   0.1568   8.4958   0.8738   5.9577   1.3472 2.538102 1.605766 
1 1 1   16    8   67 f   16.686   0.2807   2.8885   0.0744   2.9343   0.0834   2.7098   0.1647   17.087   0.2440   16.285   0.5057 0.8014069 0.5614973 
1 1 1   16    8   68 o   5.4794   0.7263   0.3463   0.0766   0.4410   0.1077   0.2496   0.1089   6.3918   0.8429   4.5669   1.1830 1.824891 1.452525 
1 1 1   16    8   69 o   8.2403   0.3958   0.7141   0.0641   0.8501   0.0899   0.5734   0.0914   9.0825   0.4949   7.3981   0.6179 1.684391 0.7916528 
1 1 1   16    8   70 o   5.1933   0.6304   0.2999   0.0631   0.3702   0.0915   0.2362   0.0871   5.8661   0.7797   4.5204   0.9908 1.345715 1.260775 
1 1 1   16    8   71 o   4.2319   0.7092   0.2054   0.0598   0.2685   0.0886   0.1527   0.0811   4.8570   0.9463   3.6067   1.0567 1.250279 1.418486 
1 1 1   16    8   72 o   4.3010   0.5736   0.2050   0.0479   0.2504   0.0679   0.1600   0.0676   4.8585   0.6987   3.7434   0.9100 1.115144 1.147276 
1 1 1   16    8   73 o   4.3595   0.4900   0.2007   0.0426   0.2106   0.0634   0.1925   0.0575   4.4503   0.7119   4.2688   0.6736 0.1814933 0.9800382 
1 1 1   16    8   74 o   2.1979   0.6313   0.0201   0.0460   0.0623   0.0646  -0.0232   0.0654   2.5524   0.9488   1.8434   0.8331 0.7090666 1.262636 
1 1 1   16    8   75 o   2.9604   0.6364   0.0955   0.0409   0.0768   0.0539   0.1211   0.0630   2.6645   0.8751   3.2563   0.9241 -0.5918491 1.272740 
1 1 1   16    8   76 o   4.9966   0.4675   0.2619   0.0466   0.2421   0.0633   0.2853   0.0689   4.7920   0.6601   5.2012   0.6622 -0.4092083 0.9350092 
1 1 1   16    9    0 o  123.903   1.5936  153.686   5.5807  153.686   5.5807  153.686   5.5807  123.903   2.2537  123.903   2.2537 0.000000 0.000000 
1 1 1   16    9    1 o  418.583   2.5830  1753.48   21.597  1764.53   29.860  1741.36   31.276  419.972   3.5550  417.195   3.7484 2.776550 5.166085 
1 1 1   16    9    2 f  425.017   2.3078  1807.00   19.616  1798.57   27.620  1815.57   27.865  424.017   3.2570  426.016   3.2704 -1.999176 4.615571 
1 1 1   16    9    3 o  368.603   2.3550  1355.00   17.027  1380.50   26.964  1338.09   21.958  371.465   3.6294  365.741   3.0019 5.723877 4.709982 
1 1 1   16    9    4 o  270.989   1.9679  734.659   10.663  728.653   15.203  740.476   14.961  269.897   2.8165  272.080   2.7493 -2.182678 3.935890 
1 1 1   16    9    5 o  126.091   1.8135  159.066   4.5677  158.205   6.6144  159.851   6.3155  125.764   2.6297  126.418   2.4979 -0.6542358 3.626919 
1 1 1   16    9    6 o  544.616   2.9968  2966.90   32.632  2923.87   45.468  3012.60   46.860  540.548   4.2058  548.683   4.2702 -8.134888 5.993585 
1 1 1   16    9    7 f   63.494   2.7638   40.286   3.5072   42.317   5.0599   38.407   4.8657   65.032   3.8903   61.955   3.9268 3.077087 5.527596 
1 1 1   16    9    8 o  395.551   2.3841  1565.26   18.859  1570.83   26.851  1559.84   26.495  396.245   3.3882  394.858   3.3550 1.386963 4.768207 
1 1 1   16    9    9 o  421.592   2.5550  1779.76   21.405  1790.76   28.736  1766.05   32.081  423.071   3.3961  420.114   3.8182 2.957001 5.110000 
1 1 1   16    9   10 o   64.328   2.5254   41.327   3.2438   38.149   4.4910   44.793   4.6904   61.747   3.6366   66.909   3.5050 -5.162720 5.050768 
1 1 1   16    9   11 f  237.539   1.7344  564.706   8.2316  571.970   11.434  556.892   11.860  239.127   2.3908  235.951   2.5132 3.176224 3.468756 
1 1 1   16    9   12 o  156.266   2.0628  242.850   6.3434  236.541   8.2149  252.167   9.9835  153.772   2.6711  158.759   3.1442 -4.987106 4.125648 
1 1 1   16    9   13 o   77.882   2.2763   60.500   3.5158   59.286   4.6567   62.108   5.3615   76.980   3.0247   78.785   3.4026 -1.805573 4.552612 
1 1 1   16    9   14 o  185.213   1.7295  343.120   6.3378  342.936   8.3715  343.367   9.7007  185.159   2.2606  185.267   2.6180 -0.1074524 3.458976 
1 1 1   16    9   15 o  140.816   1.5276  198.328   4.2997  207.608   6.1227  189.297   6.0395  144.067   2.1250  137.566   2.1951 6.501144 3.055173 
1 1 1   16    9   16 o  127.943   1.5459  163.384   3.9498  170.104   5.7836  157.510   5.4072  130.402   2.2176  125.484   2.1545 4.918777 3.091885 
1 1 1   16    9   17 o   89.350   1.5376   79.725   2.7343   78.512   3.6761   81.226   4.0908   88.593   2.0747   90.108   2.2700 -1.515663 3.075252 
1 1 1   16    9   18 o  201.543   1.4965  404.258   5.8446  398.061   7.3736  414.731   9.5862  199.486   1.8482  203.601   2.3542 -4.115524 2.992955 
1 1 1   16    9   19 o  403.489   2.0622  1629.20   16.639  1621.01   23.331  1637.68   23.737  402.458   2.8986  404.519   2.9340 -2.061310 4.124335 
1 1 1   16    9   20 o  317.838   1.7249  1010.49   10.941  1006.03   14.970  1015.60   16.029  317.091   2.3606  318.585   2.5157 -1.493805 3.449795 
1 1 1   16    9   21 o   99.589   1.2472   99.117   2.4793   97.784   3.3909  100.650   3.6342   98.870   1.7148  100.307   1.8115 -1.436699 2.494426 
1 1 1   16    9   22 o  154.815   1.1651  239.773   3.6073  242.760   5.0920  236.763   5.1110  155.784   1.6343  153.847   1.6611 1.937057 2.330258 
1 1 1   16    9   23 o  185.453   1.3812  344.241   5.0951  345.487   6.8648  342.712   7.6027  185.832   1.8471  185.074   2.0540 0.7575836 2.762321 
1 1 1   16    9   24 o   99.191   1.1710   98.492   2.3086   97.854   3.4579   99.006   3.1008   98.899   1.7482   99.484   1.5584 -0.5851593 2.341996 
1 1 1   16    9   25 o  159.948   1.0625  255.921   3.3990  258.216   4.8164  253.644   4.7974  160.662   1.4989  159.233   1.5064 1.428909 2.125098 
1 1 1   16    9   26 f   80.030   1.0795   64.059   1.7263   63.703   2.3886   64.448   2.4979   79.798   1.4966   80.262   1.5561 -0.4639511 2.158984 
1 1 1   16    9   27 o   67.110   1.3328   45.102   1.7874   46.217   2.4991   43.935   2.5574   67.961   1.8387   66.259   1.9299 1.701851 2.665534 
1 1 1   16    9   28 o  162.652   1.2927  264.660   4.1932  266.025   6.1735  263.492   5.7134  163.036   1.8933  162.267   1.7605 0.7691040 2.585330 
1 1 1   16    9   29 o  139.840   1.0232  195.678   2.8599  195.123   4.1169  196.196   3.9758  139.647   1.4740  140.033   1.4196 -0.3862000 2.046469 
1 1 1   16    9   30 o  122.268   0.9680  149.573   2.3650  149.634   3.4170  149.516   3.2767  122.291   1.3971  122.246   1.3402 0.4550171E-01 1.935979 
1 1 1   16    9   31 o   58.970   1.2016   34.379   1.3710   33.192   1.7185   36.457   2.2740   57.593   1.4920   60.347   1.8841 -2.753998 2.403277 
1 1 1   16    9   32 o   74.811   0.9782   56.016   1.4632   57.229   2.0637   54.790   2.0748   75.626   1.3644   73.996   1.4020 1.630447 1.956337 
1 1 1   16    9   33 o   47.142   1.2909   22.242   1.2117   22.156   1.6362   22.347   1.8030   47.044   1.7390   47.240   1.9084 -0.1964188 2.581893 
1 1 1   16    9   34 o  164.653   1.0413  271.520   3.4250  275.249   4.7498  267.482   4.9433  165.835   1.4321  163.471   1.5120 2.364685 2.082539 
1 1 1   16    9   35 o   75.194   0.7837   56.427   1.1754   54.709   1.5954   58.467   1.7383   73.946   1.0788   76.442   1.1370 -2.495300 1.567368 
1 1 1   16    9   36 o  120.119   0.8200  144.267   1.9664  146.229   2.8752  142.543   2.6954  120.883   1.1892  119.354   1.1292 1.529160 1.639912 
1 1 1   16    9   37 o   41.399   0.9639   17.233   0.7921   17.863   1.0686   16.465   1.1800   42.246   1.2647   40.553   1.4549 1.692684 1.927718 
1 1 1   16    9   38 o   23.989   1.4350   5.7503   0.6833   5.6195   0.9077   5.9213   1.0381   23.679   1.9167   24.300   2.1360 -0.6209545 2.869931 
1 1 1   16    9   39 o  147.780   0.8681  218.457   2.5580  216.714   3.4775  220.512   3.7761  147.143   1.1817  148.416   1.2721 -1.272644 1.736286 
1 1 1   16    9   40 o   68.510   0.8222   46.946   1.1243   46.411   1.5378   47.561   1.6480   68.093   1.1292   68.928   1.1955 -0.8346710 1.644445 
1 1 1   16    9   41 o  145.998   0.8222  213.365   2.4005  216.358   3.4201  210.459   3.3701  147.007   1.1632  144.989   1.1622 2.017853 1.644330 
1 1 1   16    9   42 o   29.308   0.9715   8.6316   0.5675   9.0203   0.7825   8.2003   0.8242   30.009   1.3038   28.607   1.4406 1.401674 1.942949 
1 1 1   16    9   43 o   41.983   0.6908   17.595   0.5788   16.906   0.7887   18.399   0.8522   41.096   0.9595   42.871   0.9940 -1.774277 1.381564 
1 1 1   16    9   44 o   39.427   0.6784   15.544   0.5346   15.020   0.7408   16.114   0.7723   38.734   0.9563   40.119   0.9625 -1.385582 1.356807 
1 1 1   16    9   45 o   41.455   0.6181   17.203   0.5123   16.609   0.7212   17.809   0.7279   40.731   0.8853   42.179   0.8629 -1.447865 1.236271 
1 1 1   16    9   46 o   56.366   0.6739   32.039   0.7066   32.428   0.8574   31.215   1.2477   56.919   0.7531   55.812   1.1177 1.106297 1.347804 
1 1 1   16    9   47 o   29.597   1.1083   8.8018   0.6556   8.8693   0.9118   8.7296   0.9432   29.717   1.5342   29.477   1.6000 0.2404690 2.216680 
1 1 1   16    9   48 o   43.506   0.7862   18.994   0.6835   19.379   0.9534   18.587   0.9805   43.963   1.0843   43.049   1.1388 0.9137115 1.572485 
1 1 1   16    9   49 o   15.632   1.7612   2.5431   0.5324   2.8455   0.7379   2.2148   0.7688   16.758   2.2016   14.507   2.7496 2.251204 3.522385 
1 1 1   16    9   50 o   47.770   0.6494   22.871   0.6200   22.684   0.8592   23.074   0.8955   47.568   0.9031   47.971   0.9334 -0.4028435 1.298740 
1 1 1   16    9   51 o   25.231   0.9461   6.4066   0.4772   6.3433   0.6623   6.4748   0.6881   25.104   1.3190   25.359   1.3567 -0.2541809 1.892248 
1 1 1   16    9   52 o   37.696   0.6824   14.274   0.5096   14.263   0.7757   14.283   0.6759   37.671   1.0296   37.720   0.8960 -0.4885101E-01 1.364870 
1 1 1   16    9   53 o   30.462   0.6573   9.3223   0.4004   9.1137   0.5621   9.5370   0.5704   30.115   0.9333   30.808   0.9257 -0.6927338 1.314516 
1 1 1   16    9   54 f   13.503   1.2575   1.8624   0.3387   2.0515   0.4865   1.6845   0.4718   14.178   1.7156   12.828   1.8389 1.350041 2.514916 
1 1 1   16    9   55 o   17.304   0.9186   3.0580   0.3148   3.2289   0.4243   2.8488   0.4693   17.865   1.1876   16.742   1.4017 1.122612 1.837116 
1 1 1   16    9   56 o   19.889   0.7109   4.0071   0.2819   4.2898   0.3942   3.7113   0.4033   20.618   0.9558   19.159   1.0524 1.458851 1.421708 
1 1 1   16    9   57 o   15.639   0.9077   2.4945   0.2727   2.4880   0.3412   2.5061   0.4536   15.656   1.0897   15.623   1.4518 0.3276443E-01 1.815310 
1 1 1   16    9   58 o   12.457   0.9151   1.6167   0.2238   1.8818   0.3083   1.3216   0.3253   13.589   1.1343   11.324   1.4363 2.264528 1.830236 
1 1 1   16    9   59 o   6.5463   1.4716   0.4594   0.2170   0.4080   0.2996   0.5161   0.3148   6.2298   2.0635   6.8628   2.0988 -0.6330338 2.943249 
1 1 1   16    9   60 o   16.018   0.6118   2.6126   0.1955   2.7131   0.2709   2.5034   0.2825   16.351   0.8285   15.685   0.9004 0.6652603 1.223589 
1 1 1   16    9   61 o   6.4552   1.2975   0.4699   0.1766   0.3999   0.2474   0.5426   0.2520   5.9897   1.8665   6.9208   1.8028 -0.9311643 2.595012 
1 1 1   16    9   62 o   3.9578   1.1763   0.0161   0.1658   0.1792   0.2403  -0.1321   0.2291   4.6259   1.8023   3.2898   1.5120 1.336021 2.352510 
1 1 1   16    9   63 f   15.174   0.4349   2.3546   0.1301   2.4329   0.1721   2.2501   0.1988   15.493   0.5555   14.854   0.6692 0.6385164 0.8697374 
1 1 1   16    9   64 o   3.9067   1.0695   0.1318   0.1203   0.1680   0.1623   0.0877   0.1791   4.1056   1.5077   3.7077   1.5172 0.3978536 2.138916 
1 1 1   16    9   65 o   8.9553   0.6043   0.8612   0.1049   1.0297   0.1431   0.6654   0.1543   9.9870   0.7165   7.9236   0.9734 2.063397 1.208649 
1 1 1   16    9   66 o   2.7466   0.8731  -0.0333   0.1004  -0.0391   0.1418  -0.0274   0.1422   2.7191   1.2276   2.7740   1.2419 -0.5495477E-01 1.746282 
1 1 1   16    9   67 o   8.1591   0.4844   0.7058   0.0778   0.8280   0.1085   0.5768   0.1115   8.9339   0.6073   7.3843   0.7547 1.549641 0.9687317 
1 1 1   16    9   68 o   5.6696   0.6779   0.3627   0.0745   0.4142   0.1060   0.3125   0.1047   6.1574   0.8611   5.1818   1.0472 0.9756565 1.355757 
1 1 1   16    9   69 o   5.9337   0.6143   0.3903   0.0700   0.4676   0.0998   0.3156   0.0981   6.6074   0.7552   5.2600   0.9690 1.347470 1.228512 
1 1 1   16    9   70 f   2.8607   0.7822   0.0767   0.0637   0.0677   0.0919   0.0851   0.0884   2.7976   1.1078   2.9238   1.1046 -0.1262641 1.564432 
1 1 1   16    9   71 o   2.2288   0.6762   0.0055   0.0556   0.0407   0.0779  -0.0312   0.0794   2.4627   1.0029   1.9950   0.9073 0.4677130 1.352402 
1 1 1   16    9   72 o   2.6793   0.6943   0.0646   0.0497   0.1066   0.0757   0.0329   0.0658   3.0858   1.0373   2.2728   0.9231 0.8130245 1.388567 
1 1 1   16    9   73 o   3.2337   0.6647   0.1107   0.0533   0.0188   0.0757   0.2009   0.0750   2.2682   0.9614   4.1992   0.9183 -1.931073 1.329493 
1 1 1   16    9   74 o   2.4506   0.6847   0.0418   0.0509   0.0100   0.0704   0.0766   0.0738   2.1404   0.9180   2.7608   1.0161 -0.6203387 1.369374 
1 1 1   16    9   75 o   3.4350   0.6610   0.1331   0.0458   0.1480   0.0731   0.1235   0.0588   3.5710   0.9896   3.2990   0.8767 0.2720327 1.322088 
1 1 1   16   10    0 o   24.517   6.9407   8.3477   4.6495   8.3477   4.6495   8.3477   4.6495   24.517   9.8157   24.517   9.8157 0.000000 0.000000 
1 1 1   16   10    1 o  157.864   1.8793  249.557   5.9162  253.055   8.0954  245.548   8.6675  159.055   2.5449  156.674   2.7661 2.380905 3.758664 
1 1 1   16   10    2 o  328.738   2.0676  1081.08   13.594  1078.12   19.180  1084.07   19.270  328.286   2.9212  329.190   2.9268 -0.9044800 4.135167 
1 1 1   16   10    3 f  288.744   1.9032  834.018   10.991  827.955   15.551  840.068   15.536  287.695   2.7027  289.793   2.6805 -2.097626 3.806491 
1 1 1   16   10    4 o  258.358   1.9300  667.357   9.9652  659.116   13.789  676.366   14.418  256.691   2.6860  260.025   2.7723 -3.334625 3.860094 
1 1 1   16   10    5 o  341.726   2.4799  1164.11   16.701  1193.28   26.081  1143.83   21.744  345.326   3.7763  338.126   3.2153 7.200287 4.959728 
1 1 1   16   10    6 o  467.487   2.9291  2184.77   27.356  2138.39   37.661  2236.58   39.802  462.247   4.0737  472.727   4.2099 -10.48071 5.858146 
1 1 1   16   10    7 o  235.301   1.8572  553.420   8.7365  538.742   12.143  569.172   12.579  232.070   2.6162  238.533   2.6368 -6.463516 3.714470 
1 1 1   16   10    8 o  194.307   1.6992  377.775   6.6007  382.439   9.2383  372.910   9.4343  195.533   2.3623  193.080   2.4431 2.453201 3.398442 
1 1 1   16   10    9 o   32.232   5.3025   11.151   3.3614   13.163   4.4423   8.4554   5.1415   35.687   6.4613   28.777   8.4093 6.909807 10.60498 
1 1 1   16   10   10 o  277.004   1.8330  767.561   10.155  773.231   14.411  761.969   14.312  278.020   2.5917  275.988   2.5929 2.032227 3.666044 
1 1 1   16   10   11 o  442.006   2.5755  1955.81   22.493  1951.06   34.577  1959.30   29.617  441.514   3.9157  442.498   3.3465 -0.9837646 5.150915 
1 1 1   16   10   12 o  138.055   1.4218  190.624   3.9255  187.476   5.5263  193.829   5.5770  136.905   2.0183  139.205   2.0032 -2.300583 2.843614 
1 1 1   16   10   13 o  153.974   1.2982  237.107   3.9975  241.674   5.6831  232.635   5.6240  155.441   1.8281  152.506   1.8438 2.934906 2.596460 
1 1 1   16   10   14 o  211.818   1.3499  448.763   5.7183  454.109   8.1203  443.504   8.0539  213.069   1.9056  210.566   1.9124 2.502792 2.699732 
1 1 1   16   10   15 o  338.407   1.9174  1146.10   12.965  1150.73   17.966  1141.07   18.727  339.125   2.6489  337.690   2.7728 1.435242 3.834763 
1 1 1   16   10   16 o  136.811   1.4165  186.810   3.8648  192.702   5.7190  181.858   5.2433  138.790   2.0603  134.831   1.9444 3.958710 2.832910 
1 1 1   16   10   17 o  201.808   1.2780  407.184   5.1537  402.594   7.1245  412.223   7.4643  200.617   1.7757  202.999   1.8385 -2.382645 2.555985 
1 1 1   16   10   18 o  114.749   1.2679  132.010   2.8702  133.555   3.7737  129.889   4.4210  115.550   1.6329  113.947   1.9400 1.602821 2.535708 
1 1 1   16   10   19 o  260.803   1.4446  680.393   7.5337  676.162   10.530  684.830   10.783  259.974   2.0253  261.633   2.0607 -1.659149 2.889297 
1 1 1   16   10   20 o  170.045   1.2829  289.219   4.3626  284.990   6.1251  293.573   6.2153  168.784   1.8145  171.307   1.8141 -2.522720 2.565782 
1 1 1   16   10   21 o   46.029   1.9278   21.189   1.7597   21.067   2.3378   21.348   2.6728   45.879   2.5478   46.179   2.8940 -0.2999306 3.855692 
1 1 1   16   10   22 o  175.778   1.1250  309.100   3.9549  310.783   5.5829  307.405   5.6033  176.258   1.5837  175.297   1.5982 0.9608765 2.249989 
1 1 1   16   10   23 o   85.781   1.1342   73.757   1.9413   76.265   2.6846   71.009   2.8104   87.313   1.5374   84.248   1.6679 3.065002 2.268372 
1 1 1   16   10   24 o  195.952   1.1574  384.152   4.5356  385.694   6.4062  382.602   6.4225  196.346   1.6314  195.557   1.6421 0.7891541 2.314703 
1 1 1   16   10   25 o  220.708   1.2391  486.977   5.4667  499.771   7.8956  475.197   7.5763  223.489   1.7664  217.927   1.7383 5.561798 2.478285 
1 1 1   16   10   26 o  102.085   1.0730  104.235   2.1880  103.668   3.0154  104.866   3.1797  101.793   1.4812  102.377   1.5529 -0.5842438 2.146019 
1 1 1   16   10   27 o  197.992   1.3360  391.723   5.2594  386.669   7.0445  398.089   7.9056  196.561   1.7919  199.424   1.9821 -2.863678 2.672038 
1 1 1   16   10   28 o  239.426   1.2873  573.703   6.1637  579.581   8.7783  567.988   8.6566  240.635   1.8240  238.217   1.8170 2.417862 2.574533 
1 1 1   16   10   29 o  235.233   1.2635  553.720   5.9422  548.610   8.2794  559.148   8.5334  234.116   1.7682  236.349   1.8053 -2.233337 2.526971 
1 1 1   16   10   30 o  130.307   0.9657  169.859   2.4985  170.229   3.7685  169.570   3.3374  130.428   1.4447  130.185   1.2818 0.2435303 1.931338 
1 1 1   16   10   31 o  174.161   1.0125  303.493   3.5258  301.608   4.9251  305.474   5.0497  173.608   1.4184  174.715   1.4451 -1.106949 2.024934 
1 1 1   16   10   32 o   86.615   0.9233   75.077   1.5986   75.245   2.2272   74.898   2.2958   86.716   1.2842   86.514   1.3268 0.2024307 1.846509 
1 1 1   16   10   33 o  145.622   0.9399  212.057   2.7353  208.252   3.7840  216.220   3.9586  144.256   1.3115  146.987   1.3466 -2.731110 1.879732 
1 1 1   16   10   34 o   31.725   1.5439   10.344   0.9130   10.849   1.1213   9.3510   1.5727   32.916   1.7032   30.533   2.5755 2.383154 3.087711 
1 1 1   16   10   35 o   46.317   1.0880   21.423   1.0063   20.464   1.3785   22.517   1.4725   45.210   1.5245   47.423   1.5525 -2.213272 2.175908 
1 1 1   16   10   36 o   81.957   0.8909   67.211   1.4599   66.534   2.0347   67.930   2.0958   81.532   1.2478   82.382   1.2720 -0.8497772 1.781835 
1 1 1   16   10   37 o   27.553   1.2750   7.5444   0.6973   7.1312   0.9213   8.0984   1.0668   26.680   1.7267   28.427   1.8765 -1.747053 2.549999 
1 1 1   16   10   38 o   61.170   0.7223   37.503   0.8815   38.409   1.2140   36.492   1.2821   61.954   0.9798   60.386   1.0616 1.568645 1.444602 
1 1 1   16   10   39 o   91.844   0.7729   84.569   1.4117   85.791   1.9056   83.082   2.1019   92.586   1.0291   91.103   1.1536 1.482620 1.545870 
1 1 1   16   10   40 o  149.065   0.8541  222.454   2.5425  221.952   3.4993  223.015   3.7005  148.892   1.1751  149.238   1.2398 -0.3460388 1.708216 
1 1 1   16   10   41 f   40.430   0.7750   16.252   0.6227   15.432   0.8270   17.326   0.9462   39.262   1.0532   41.598   1.1373 -2.336143 1.550062 
1 1 1   16   10   42 o   74.604   0.6258   55.608   0.9295   54.719   1.2520   56.700   1.3874   73.943   0.8466   75.264   0.9217 -1.321136 1.251534 
1 1 1   16   10   43 o   81.956   0.6290   67.223   1.0303   66.981   1.4318   67.484   1.4838   81.804   0.8752   82.108   0.9036 -0.3037415 1.257903 
1 1 1   16   10   44 o   35.839   0.7324   12.795   0.5233   12.034   0.7062   13.722   0.7791   34.664   1.0187   37.013   1.0525 -2.349407 1.464738 
1 1 1   16   10   45 o   62.239   0.5568   38.759   0.6929   39.714   0.9924   37.850   0.9678   62.987   0.7878   61.491   0.7870 1.496181 1.113521 
1 1 1   16   10   46 o   55.718   0.6340   30.938   0.6832   31.687   1.1256   30.501   0.8598   56.239   1.0007   55.197   0.7788 1.041927 1.268039 
1 1 1   16   10   47 o   61.125   0.5086   37.393   0.6212   37.695   0.8982   37.117   0.8601   61.360   0.7319   60.890   0.7063 0.4697456 1.017105 
1 1 1   16   10   48 o   12.562   2.1245   1.6528   0.5385   1.0922   0.7337   2.3072   0.7927   10.317   3.2140   14.807   2.7793 -4.490130 4.248999 
1 1 1   16   10   49 o   28.047   0.9150   7.8905   0.5119   7.1314   0.7082   8.7213   0.7409   26.633   1.3295   29.461   1.2574 -2.827971 1.829942 
1 1 1   16   10   50 o   35.963   0.7057   12.980   0.5075   12.948   0.7101   13.013   0.7256   35.920   0.9885   36.006   1.0075 -0.8662415E-01 1.411467 
1 1 1   16   10   51 o   6.2535   1.8858   0.0195   0.4161   0.0519   0.5949  -0.0115   0.5822   6.3687   2.6973   6.1383   2.6362 0.2304468 3.771619 
1 1 1   16   10   52 o   33.041   0.6662   10.970   0.4403   10.959   0.6245   10.981   0.6208   33.024   0.9455   33.058   0.9389 -0.3451538E-01 1.332497 
1 1 1   16   10   53 o   39.778   0.5448   15.886   0.4333   15.844   0.6067   15.929   0.6191   39.725   0.7636   39.830   0.7771 -0.1046791 1.089507 
1 1 1   16   10   54 o   6.3785   1.6956   0.1643   0.3345  -0.3108   0.4654   0.6720   0.4811   4.7051   2.1593   8.0520   2.6150 -3.346900 3.391261 
1 1 1   16   10   55 o   20.384   0.7534   4.2150   0.3047   4.3304   0.4095   4.0718   0.4561   20.713   0.9885   20.055   1.1372 0.6579704 1.506763 
1 1 1   16   10   56 o   16.127   0.8909   2.6575   0.2858   2.3347   0.4022   2.9869   0.4063   15.118   1.3301   17.137   1.1855 -2.018632 1.781715 
1 1 1   16   10   57 o   10.795   1.3915   1.2795   0.2795   1.3604   0.3517   1.1407   0.4604   11.472   1.5326   10.117   2.3230 1.354907 2.783032 
1 1 1   16   10   58 o   13.830   0.8393   1.9549   0.2316   1.8986   0.3151   2.0210   0.3415   13.622   1.1567   14.037   1.2164 -0.4154243 1.678572 
1 1 1   16   10   59 o   15.071   0.6256   2.2857   0.1876   2.0942   0.2501   2.5322   0.2836   14.360   0.8708   15.782   0.8986 -1.422587 1.251296 
1 1 1   16   10   60 o   4.1893   1.2379   0.0684   0.1731   0.0643   0.2376   0.0730   0.2526   4.1208   1.7228   4.2579   1.7780 -0.1370850 2.475760 
1 1 1   16   10   61 o   15.016   0.5215   2.2989   0.1563   2.3689   0.2170   2.2234   0.2254   15.263   0.7109   14.768   0.7631 0.4948177 1.042992 
1 1 1   16   10   62 o   4.3747   1.1441   0.1664   0.1413   0.2846   0.1938   0.0322   0.2065   5.0669   1.6596   3.6826   1.5754 1.384279 2.288259 
1 1 1   16   10   63 o   3.7540   1.0542   0.0635   0.1283  -0.0772   0.1771   0.2185   0.1860   2.9670   1.3510   4.5410   1.6188 -1.574004 2.108473 
1 1 1   16   10   64 o   6.9160   0.8656   0.5302   0.1159   0.5496   0.1561   0.5063   0.1731   7.1611   1.0900   6.6710   1.3449 0.4901509 1.731113 
1 1 1   16   10   65 o   4.9437   0.9696   0.2893   0.1007   0.3378   0.1379   0.2339   0.1474   5.4025   1.2916   4.4850   1.4466 0.9175048 1.939251 
1 1 1   16   10   66 o   9.1964   0.4581   0.8793   0.0840   0.9644   0.1198   0.7970   0.1178   9.6485   0.6209   8.7443   0.6737 0.9042015 0.9162082 
1 1 1   16   10   67 o   8.3191   0.4939   0.7386   0.0799   0.9492   0.1150   0.5420   0.1111   9.5347   0.6032   7.1035   0.7822 2.431201 0.9878131 
1 1 1   16   10   68 o   4.2710   0.8253   0.2209   0.0724   0.2226   0.1054   0.2194   0.0996   4.2739   1.1902   4.2681   1.1436 0.5748272E-02 1.650614 
1 1 1   16   10   69 o   2.6406   0.7640   0.0423   0.0667  -0.0070   0.0987   0.0837   0.0904   2.3586   1.0463   2.9227   1.1136 -0.5641029 1.528029 
1 1 1   16   10   70 o   2.1779   0.6767  -0.0085   0.0581  -0.0418   0.0825   0.0242   0.0818   1.9806   0.9091   2.3751   1.0027 -0.3944091 1.353426 
1 1 1   16   10   71 o   2.4095   0.6837   0.0406   0.0507   0.0576   0.0721   0.0239   0.0713   2.5604   0.9894   2.2586   0.9440 0.3017859 1.367467 
1 1 1   16   10   72 o   5.6356   0.4213   0.3319   0.0470   0.3338   0.0623   0.3295   0.0716   5.6716   0.5494   5.5996   0.6389 0.7197952E-01 0.8426331 
1 1 1   16   10   73 o   2.8745   0.7120   0.0829   0.0523   0.0442   0.0717   0.1268   0.0765   2.4348   0.9741   3.3142   1.0388 -0.8793948 1.424057 
1 1 1   16   10   74 o   4.0178   0.6538   0.1830   0.0513   0.2047   0.0767   0.1654   0.0691   4.2327   0.9318   3.8029   0.9174 0.4297938 1.307617 
1 1 1   16   10   75 o   3.4156   0.6626   0.1302   0.0466   0.1646   0.0719   0.1052   0.0611   3.7799   0.9510   3.0514   0.9230 0.7284923 1.325292 
1 1 1   16   11    0 o  149.115   2.1520  222.686   9.0678  222.686   9.0678  222.686   9.0678  149.115   3.0434  149.115   3.0434 0.000000 0.000000 
1 1 1   16   11    1 o  161.622   1.8633  260.555   6.0120  273.771   8.8322  249.145   8.2068  165.429   2.6695  157.814   2.6002 7.614166 3.726521 
1 1 1   16   11    2 o  220.470   2.0363  486.571   8.9642  491.566   12.366  481.039   13.013  221.666   2.7894  219.274   2.9673 2.392319 4.072537 
1 1 1   16   11    3 o  201.188   2.1017  405.150   8.3561  406.186   11.009  403.742   12.834  201.499   2.7318  200.877   3.1945 0.6220245 4.203339 
1 1 1   16   11    4 o  154.245   2.0094  238.150   5.9536  238.482   7.4491  237.564   9.9059  154.404   2.4122  154.087   3.2144 0.3169861 4.018865 
1 1 1   16   11    5 o  227.000   1.6498  515.334   7.4851  512.372   10.381  518.541   10.802  226.322   2.2935  227.678   2.3723 -1.356003 3.299673 
1 1 1   16   11    6 f  383.265   2.3112  1469.74   17.716  1486.91   25.168  1452.88   24.941  385.484   3.2645  381.046   3.2727 4.437195 4.622441 
1 1 1   16   11    7 f  141.478   1.5894  200.658   4.4711  204.544   6.0395  195.947   6.6507  142.999   2.1117  139.957   2.3760 3.042679 3.178805 
1 1 1   16   11    8 o  136.775   1.9524  187.520   5.3307  196.202   7.4367  178.345   7.6452  140.040   2.6552  133.510   2.8631 6.529724 3.904825 
1 1 1   16   11    9 o  239.242   1.5212  572.111   7.2743  560.511   10.079  584.722   10.509  236.714   2.1289  241.771   2.1734 -5.056686 3.042363 
1 1 1   16   11   10 o  295.384   2.0230  870.036   11.802  891.767   18.291  854.537   15.447  298.520   3.0637  292.248   2.6429 6.271454 4.046088 
1 1 1   16   11   11 o  179.084   1.3720  321.221   4.8877  324.970   6.6017  316.673   7.2712  180.245   1.8313  177.923   2.0434 2.321609 2.743907 
1 1 1   16   11   12 o  121.654   1.3985  148.126   3.3965  149.411   4.6756  146.691   4.9421  122.214   1.9129  121.094   2.0406 1.120468 2.796990 
1 1 1   16   11   13 f  355.813   1.9472  1266.37   13.851  1249.28   19.260  1284.69   19.934  353.329   2.7254  358.296   2.7818 -4.966583 3.894396 
1 1 1   16   11   14 o  272.392   1.6664  742.329   9.0276  741.920   12.142  742.835   13.500  272.316   2.2293  272.468   2.4774 -0.1523743 3.332771 
1 1 1   16   11   15 o   55.941   2.0448   31.345   2.2786   31.605   3.0942   31.037   3.3681   56.196   2.7531   55.685   3.0242 0.5111275 4.089647 
1 1 1   16   11   16 o  188.768   1.2762  356.441   4.8167  355.778   6.7302  357.137   6.8966  188.589   1.7844  188.947   1.8250 -0.3584290 2.552366 
1 1 1   16   11   17 o  209.592   1.4285  439.588   5.9851  435.973   8.5745  443.023   8.3582  208.750   2.0538  210.434   1.9859 -1.684372 2.856901 
1 1 1   16   11   18 o  148.780   1.1906  221.428   3.5424  217.615   4.9956  225.285   5.0239  147.492   1.6935  150.069   1.6739 -2.577454 2.381145 
1 1 1   16   11   19 o  131.913   1.1283  174.094   2.9763  176.051   4.1909  172.102   4.2275  132.661   1.5796  131.165   1.6115 1.496964 2.256552 
1 1 1   16   11   20 o  173.256   1.1747  300.240   4.0701  305.640   5.8014  295.007   5.7115  174.790   1.6595  171.722   1.6630 3.067474 2.349406 
1 1 1   16   11   21 o  114.186   1.0874  130.378   2.4818  128.864   3.4427  132.015   3.5810  113.497   1.5166  114.876   1.5586 -1.378136 2.174752 
1 1 1   16   11   22 o   79.095   1.1923   62.657   1.8841   65.346   2.6470   59.895   2.6823   80.818   1.6376   77.372   1.7334 3.446205 2.384645 
1 1 1   16   11   23 o   84.156   1.1311   70.836   1.8980   70.589   2.5832   71.126   2.7980   83.998   1.5376   84.314   1.6593 -0.3155060 2.262207 
1 1 1   16   11   24 o   32.366   2.1164   10.398   1.3561   8.4896   1.8312   12.715   2.0180   29.106   3.1458   35.627   2.8321 -6.521326 4.232809 
1 1 1   16   11   25 o  116.176   1.0085  135.042   2.3431  132.719   3.3104  137.374   3.3168  115.175   1.4371  117.178   1.4153 -2.003471 2.017009 
1 1 1   16   11   26 o   63.791   1.1410   40.695   1.4537   40.230   1.9988   41.217   2.1181   63.406   1.5762   64.177   1.6502 -0.7713432 2.281999 
1 1 1   16   11   27 o  196.290   1.2558  385.425   4.9245  390.297   7.1511  381.031   6.7915  197.465   1.8107  195.114   1.7404 2.351151 2.511501 
1 1 1   16   11   28 o  110.751   1.0770  122.743   2.3851  122.661   3.3369  122.829   3.4104  110.713   1.5070  110.788   1.5391 -0.7416534E-01 2.154064 
1 1 1   16   11   29 f   99.232   0.9019   98.567   1.7890  100.329   2.5049   96.733   2.5559  100.138   1.2507   98.325   1.2997 1.812874 1.803748 
1 1 1   16   11   30 o  160.060   1.0530  255.674   3.3407  251.124   4.4194  261.741   5.1030  158.411   1.3949  161.709   1.5778 -3.297714 2.106020 
1 1 1   16   11   31 f   91.703   0.9022   84.042   1.6496   85.483   2.4388   82.828   2.2396   92.424   1.3194   90.981   1.2308 1.442261 1.804320 
1 1 1   16   11   32 o  120.864   0.8696  146.063   2.0999  143.714   2.8967  148.666   3.0486  119.842   1.2086  121.886   1.2506 -2.044395 1.739131 
1 1 1   16   11   33 o   61.989   0.9816   38.362   1.1668   38.115   1.4540   38.809   1.9555   61.717   1.1780   62.261   1.5705 -0.5434265 1.963133 
1 1 1   16   11   34 o   94.004   0.8609   88.467   1.6155   88.948   2.2204   87.925   2.3550   94.278   1.1776   93.729   1.2563 0.5485535 1.721870 
1 1 1   16   11   35 o   30.384   1.4541   9.3961   0.8657   10.116   1.1439   8.4311   1.3244   31.775   1.8000   28.992   2.2841 2.783478 2.908163 
1 1 1   16   11   36 o   71.641   0.8013   51.173   1.1430   49.452   1.5346   53.318   1.7130   70.295   1.0915   72.987   1.1735 -2.692085 1.602644 
1 1 1   16   11   37 o   40.238   1.1675   16.221   0.9394   16.152   1.3140   16.293   1.3435   40.152   1.6363   40.325   1.6659 -0.1729050 2.335079 
1 1 1   16   11   38 o   26.085   1.5659   6.7284   0.8083   5.5160   1.0780   8.2856   1.2217   23.437   2.2997   28.734   2.1259 -5.296297 3.131830 
1 1 1   16   11   39 o  127.385   0.7999  162.186   2.0335  158.590   2.7735  166.365   2.9902  125.865   1.1018  128.905   1.1598 -3.040604 1.599738 
1 1 1   16   11   40 o   85.614   0.7096   73.592   1.2069   75.438   1.6274   71.336   1.7992   86.817   0.9373   84.412   1.0657 2.404617 1.419252 
1 1 1   16   11   41 o   40.570   0.8135   16.342   0.6500   15.711   0.8413   17.276   1.0239   39.612   1.0620   41.529   1.2328 -1.917068 1.627092 
1 1 1   16   11   42 o   36.049   0.9142   13.114   0.6544   14.353   0.9050   11.756   0.9475   37.852   1.1954   34.246   1.3834 3.605289 1.828354 
1 1 1   16   11   43 o   90.514   0.6677   81.994   1.2059   81.453   1.6475   82.617   1.7700   90.197   0.9133   90.831   0.9743 -0.6342850 1.335431 
1 1 1   16   11   44 o   55.380   0.5995   30.713   0.6617   30.791   0.8999   30.622   0.9763   55.459   0.8114   55.301   0.8827 0.1577072 1.198941 
1 1 1   16   11   45 o   45.878   0.5897   20.980   0.5374   20.302   0.7148   21.862   0.8152   45.032   0.7937   46.724   0.8723 -1.692154 1.179341 
1 1 1   16   11   46 o   55.144   0.5500   30.451   0.6060   30.474   0.8395   30.426   0.8758   55.167   0.7608   55.121   0.7945 0.4648972E-01 1.100025 
1 1 1   16   11   47 o   21.492   0.8731   4.6374   0.3752   4.5781   0.5266   4.6986   0.5348   21.353   1.2332   21.631   1.2362 -0.2787743 1.746129 
1 1 1   16   11   48 o   60.494   0.4920   36.622   0.5950   35.626   0.8278   37.687   0.8558   59.644   0.6939   61.344   0.6976 -1.700314 0.9839283 
1 1 1   16   11   49 o   28.448   0.9483   8.1456   0.5385   8.1464   0.7390   8.1446   0.7863   28.455   1.2985   28.441   1.3824 0.1462555E-01 1.896611 
1 1 1   16   11   50 o   14.939   1.5816   2.2814   0.4711   2.2555   0.6402   2.3119   0.6958   14.860   2.1541   15.019   2.3165 -0.1598997 3.163294 
1 1 1   16   11   51 o   22.166   1.0323   4.9793   0.4564   5.1239   0.6285   4.8180   0.6639   22.518   1.3954   21.814   1.5216 0.7041340 2.064588 
1 1 1   16   11   52 o   19.851   1.1181   4.0111   0.4433   4.2034   0.6227   3.8136   0.6312   20.344   1.5305   19.358   1.6303 0.9862747 2.236115 
1 1 1   16   11   53 o   33.232   0.6756   11.133   0.4479   11.271   0.6142   10.978   0.6546   33.460   0.9179   33.004   0.9917 0.4560661 1.351251 
1 1 1   16   11   54 o   34.375   0.6269   11.903   0.4310   11.908   0.6068   11.898   0.6123   34.383   0.8823   34.367   0.8909 0.1676178E-01 1.253884 
1 1 1   16   11   55 o   5.6737   1.5865   0.1892   0.2770   0.3580   0.3704  -0.0253   0.4173   6.2689   2.2796   5.0785   2.2072 1.190391 3.173033 
1 1 1   16   11   56 o   15.235   0.8867   2.4329   0.2629   2.8022   0.3535   1.9758   0.3933   16.608   1.0642   13.861   1.4186 2.746497 1.773368 
1 1 1   16   11   57 f   26.890   0.5358   7.3513   0.2829   7.5920   0.3701   7.0132   0.4386   27.449   0.6741   26.330   0.8329 1.119392 1.071551 
1 1 1   16   11   58 o   10.705   1.1021   1.2826   0.2154   1.6316   0.2905   0.8564   0.3211   12.608   1.1522   8.8016   1.8791 3.806176 2.204233 
1 1 1   16   11   59 o   12.012   0.7941   1.4905   0.1891   1.5002   0.2519   1.4780   0.2862   12.083   1.0424   11.941   1.1983 0.1411600 1.588233 
1 1 1   16   11   60 o   5.3527   1.2596   0.2501   0.1726   0.0460   0.2274   0.5274   0.2651   3.9392   1.6680   6.7661   1.8879 -2.826908 2.519235 
1 1 1   16   11   61 o   3.9180   1.1579   0.0635   0.1548   0.1361   0.2005  -0.0435   0.2434   4.1663   1.6408   3.6697   1.6343 0.4965787 2.315864 
1 1 1   16   11   62 o   14.810   0.4865   2.2871   0.1405   2.4922   0.1849   2.0072   0.2160   15.655   0.5906   13.966   0.7733 1.688655 0.9730709 
1 1 1   16   11   63 o   11.564   0.5947   1.3977   0.1369   1.5113   0.1909   1.2773   0.1965   12.076   0.7902   11.051   0.8891 1.025504 1.189479 
1 1 1   16   11   64 o   6.3011   0.9514   0.4612   0.1174   0.5116   0.1562   0.3958   0.1781   6.8566   1.1388   5.7455   1.5243 1.111133 1.902702 
1 1 1   16   11   65 o   8.7279   0.5771   0.8252   0.0978   0.9798   0.1335   0.6461   0.1437   9.7011   0.6881   7.7546   0.9265 1.946457 1.154110 
1 1 1   16   11   66 o   6.9228   0.6444   0.5437   0.0834   0.6532   0.1130   0.4129   0.1235   7.8560   0.7189   5.9896   1.0696 1.866445 1.288736 
1 1 1   16   11   67 o   11.707   0.3402   1.3584   0.0766   1.6003   0.1311   1.2328   0.0945   12.437   0.5270   10.977   0.4303 1.459520 0.6803026 
1 1 1   16   11   68 o   6.6060   0.4910   0.4412   0.0631   0.6189   0.1012   0.3284   0.0806   7.6611   0.6607   5.5509   0.7264 2.110272 0.9819108 
1 1 1   16   11   69 o   2.7497   0.7736   0.0613   0.0649   0.0304   0.0961   0.0872   0.0879   2.5588   1.0839   2.9406   1.1039 -0.3818669 1.547106 
1 1 1   16   11   70 o   5.1491   0.5159   0.2842   0.0480   0.4453   0.0726   0.1590   0.0640   6.5488   0.5546   3.7493   0.8701 2.799483 1.031849 
1 1 1   16   11   71 o   4.1791   0.6983   0.2008   0.0567   0.1937   0.0733   0.2112   0.0893   4.1252   0.9125   4.2329   1.0574 -0.1077538 1.396653 
1 1 1   16   11   72 o   1.7208   0.5854  -0.1048   0.0588  -0.1157   0.0802  -0.0921   0.0864   1.6330   0.7908   1.8086   0.8632 -0.1756047 1.170704 
1 1 1   16   11   73 o   2.5157   0.7518   0.0068   0.0669   0.0874   0.1041  -0.0499   0.0873   3.0286   1.1852   2.0028   0.9255 1.025841 1.503697 
1 1 1   16   11   74 o   2.3753   0.6779   0.0350   0.0515   0.0659   0.0685  -0.0052   0.0781   2.6177   0.9764   2.1330   0.9405 0.4846821 1.355700 
1 1 1   16   12    0 o  163.604   1.9326  267.962   8.9375  267.962   8.9375  267.962   8.9375  163.604   2.7332  163.604   2.7332 0.000000 0.000000 
1 1 1   16   12    1 o  227.940   1.6570  519.810   7.5535  516.210   10.714  523.367   10.651  227.155   2.3583  228.725   2.3283 -1.570526 3.313987 
1 1 1   16   12    2 o  173.953   1.8621  301.203   6.1357  297.973   7.5304  307.582   10.584  172.587   2.1816  175.319   3.0184 -2.731552 3.724248 
1 1 1   16   12    3 o  329.998   2.0544  1089.01   13.553  1067.47   18.828  1112.17   19.525  326.616   2.8823  333.380   2.9283 -6.764526 4.108856 
1 1 1   16   12    4 o   50.028   3.0682   25.015   2.9707   25.266   4.8697   24.866   3.7492   50.218   4.8485   49.837   3.7615 0.3811913 6.136486 
1 1 1   16   12    5 o  215.589   1.4389  464.900   6.2037  467.832   8.8514  462.069   8.6973  216.257   2.0465  214.921   2.0234 1.335434 2.877888 
1 1 1   16   12    6 o  193.440   1.4303  374.631   5.5168  370.236   8.1002  378.433   7.5344  192.379   2.1053  194.502   1.9368 -2.123520 2.860690 
1 1 1   16   12    7 o  359.082   1.9318  1290.43   13.863  1294.81   19.259  1285.70   19.972  359.720   2.6769  358.443   2.7859 1.276917 3.863535 
1 1 1   16   12    8 o  123.907   1.4135  153.573   3.5027  152.281   4.9230  154.898   4.9847  123.379   1.9951  124.435   2.0029 -1.055580 2.827020 
1 1 1   16   12    9 o  188.920   1.3241  356.973   5.0003  355.430   6.9516  358.626   7.1977  188.498   1.8439  189.342   1.9007 -0.8437958 2.648188 
1 1 1   16   12   10 o   95.914   1.6517   92.081   3.1537   91.658   4.6856   92.431   4.2642   95.710   2.4478   96.118   2.2182 -0.4081421 3.303382 
1 1 1   16   12   11 o  147.012   1.3034  216.093   3.8219  214.772   5.2084  217.633   5.6255  146.528   1.7773  147.497   1.9070 -0.9692078 2.606789 
1 1 1   16   12   12 o   89.107   1.4327   79.558   2.5466   81.386   3.5023   77.507   3.7096   90.196   1.9415   88.018   2.1073 2.178780 2.865345 
1 1 1   16   12   13 o  114.854   1.2797  131.371   2.9247  126.456   3.9143  137.584   4.4006  112.434   1.7407  117.274   1.8762 -4.839500 2.559350 
1 1 1   16   12   14 o  167.128   1.2428  279.322   4.1531  275.502   5.7945  283.357   5.9555  165.953   1.7458  168.302   1.7693 -2.348618 2.485608 
1 1 1   16   12   15 o  125.802   1.1944  158.292   3.0049  155.715   4.2193  160.945   4.2804  124.763   1.6909  126.842   1.6873 -2.078156 2.388772 
1 1 1   16   12   16 o  102.717   1.3733  105.596   2.8125  105.109   4.1393  106.014   3.8331  102.494   2.0193  102.939   1.8618 -0.4442825 2.746642 
1 1 1   16   12   17 o  181.410   1.3345  329.243   4.8296  328.924   6.5999  329.611   7.0862  181.319   1.8200  181.501   1.9521 -0.1825409 2.668914 
1 1 1   16   12   18 o  336.175   1.9583  1131.78   13.148  1136.87   18.138  1126.13   19.086  336.984   2.6912  335.366   2.8455 1.618256 3.916553 
1 1 1   16   12   19 o  248.528   1.4302  618.073   7.1087  623.162   10.073  613.023   10.034  249.548   2.0182  247.508   2.0270 2.039124 2.860353 
1 1 1   16   12   20 o  112.730   1.1973  127.248   2.6930  128.716   3.6953  125.585   3.9326  113.426   1.6290  112.034   1.7551 1.392479 2.394544 
1 1 1   16   12   21 o   39.402   1.8708   15.501   1.4720   14.600   2.0186   16.524   2.1513   38.183   2.6433   40.621   2.6480 -2.438431 3.741507 
1 1 1   16   12   22 o   92.865   1.0367   86.329   1.9234   87.460   2.6696   85.108   2.7736   93.499   1.4276   92.231   1.5036 1.268242 2.073389 
1 1 1   16   12   23 o   73.649   1.1062   54.324   1.6275   55.504   2.2624   53.060   2.3429   74.480   1.5188   72.819   1.6087 1.661026 2.212423 
1 1 1   16   12   24 o  130.860   0.9994  171.330   2.6157  170.499   3.6826  172.176   3.7158  130.540   1.4105  131.180   1.4163 -0.6403351 1.998868 
1 1 1   16   12   25 o  193.247   1.1583  373.355   4.4721  366.079   6.1584  381.472   6.5047  191.260   1.6100  195.235   1.6659 -3.974564 2.316693 
1 1 1   16   12   26 o  166.365   1.0803  276.462   3.5858  283.959   5.2867  270.074   4.8798  168.447   1.5693  164.284   1.4852 4.163513 2.160630 
1 1 1   16   12   27 o  222.005   1.2614  493.369   5.6006  497.436   7.9405  489.343   7.9004  222.916   1.7811  221.094   1.7867 1.821518 2.522760 
1 1 1   16   12   28 f   48.426   1.1747   23.492   1.1340   23.707   1.5471   23.242   1.6672   48.667   1.5894   48.184   1.7300 0.4831047 2.349319 
1 1 1   16   12   29 o   82.324   0.9067   67.513   1.4861   64.832   1.9933   70.868   2.2299   80.494   1.2381   84.154   1.3249 -3.660149 1.813381 
1 1 1   16   12   30 f   86.291   0.9116   74.611   1.5444   75.022   2.0047   74.011   2.4225   86.590   1.1576   85.993   1.4085 0.5970383 1.823183 
1 1 1   16   12   31 o  114.133   0.9167  130.449   2.0849  129.346   3.0751  131.387   2.8364  113.683   1.3525  114.584   1.2377 -0.9013519 1.833360 
1 1 1   16   12   32 o   77.183   0.8157   59.592   1.2544   59.382   1.7003   59.843   1.8583   77.036   1.1035   77.330   1.2015 -0.2940826 1.631397 
1 1 1   16   12   33 o  133.180   0.8709  177.525   2.3189  177.670   3.2360  177.372   3.3246  133.238   1.2144  133.123   1.2487 0.1150055 1.741817 
1 1 1   16   12   34 o   13.491   2.6690   1.8763   0.7446   1.7698   0.9970   2.0107   1.1197   13.068   3.6665   13.914   3.8796 -0.8462038 5.338005 
1 1 1   16   12   35 o   26.868   1.4302   7.1706   0.7519   6.9253   0.9604   7.5589   1.2083   26.287   1.8268   27.449   2.2010 -1.162416 2.860378 
1 1 1   16   12   36 o   66.888   0.7730   44.715   1.0333   43.166   1.4272   46.421   1.4979   65.673   1.0866   68.103   1.0997 -2.429840 1.545972 
1 1 1   16   12   37 o   99.341   0.8036   98.673   1.5957   94.499   2.2150  103.177   2.3008   97.159   1.1399  101.523   1.1332 -4.363869 1.607289 
1 1 1   16   12   38 o   59.081   0.8062   34.979   0.9473   35.260   1.2771   34.636   1.4126   59.349   1.0759   58.813   1.2010 0.5358849 1.612424 
1 1 1   16   12   39 o   9.7967   2.6364   0.5465   0.7265   0.1093   0.9465   1.1736   1.1336   8.1826   3.4307   11.411   4.0040 -3.228175 5.272703 
1 1 1   16   12   40 o   40.444   0.9842   16.325   0.7864   15.968   1.0294   16.825   1.2188   39.922   1.2892   40.966   1.4875 -1.043972 1.968440 
1 1 1   16   12   41 o   43.203   0.7426   18.835   0.6331   19.700   0.8416   17.708   0.9611   44.360   0.9486   42.046   1.1429 2.313938 1.485237 
1 1 1   16   12   42 f   23.672   1.0840   5.5373   0.5036   5.2052   0.6444   6.0583   0.8073   22.781   1.4144   24.564   1.6432 -1.783232 2.168073 
1 1 1   16   12   43 o   24.660   0.9886   6.0430   0.4809   5.7692   0.6242   6.4430   0.7543   23.985   1.3011   25.336   1.4887 -1.350634 1.977151 
1 1 1   16   12   44 f   48.885   0.5861   23.871   0.5699   23.394   0.7640   24.469   0.8558   48.339   0.7903   49.432   0.8657 -1.092850 1.172123 
1 1 1   16   12   45 o   40.659   0.7478   16.603   0.5842   16.470   0.9699   16.679   0.7318   40.516   1.1969   40.802   0.8968 -0.2857780 1.495583 
1 1 1   16   12   46 o   25.139   0.7678   6.2751   0.3831   5.8420   0.5056   6.8590   0.5871   24.134   1.0476   26.144   1.1228 -2.010498 1.535589 
1 1 1   16   12   47 o   14.059   1.2313   2.0023   0.3444   2.0793   0.4692   1.9124   0.5070   14.361   1.6337   13.758   1.8428 0.6033735 2.462689 
1 1 1   16   12   48 o   25.547   0.9075   6.5041   0.4025   6.4420   0.4644   6.6913   0.8069   25.342   0.9163   25.752   1.5668 -0.4098778 1.815033 
1 1 1   16   12   49 o   22.514   0.6815   5.0930   0.3065   5.0407   0.4434   5.1409   0.4242   22.400   0.9897   22.627   0.9373 -0.2268353 1.363073 
1 1 1   16   12   50 o   13.152   1.1616   1.7619   0.3016   2.1243   0.4329   1.4201   0.4204   14.488   1.4941   11.816   1.7789 2.671649 2.323127 
1 1 1   16   12   51 o   34.666   0.6246   12.099   0.4319   12.382   0.5943   11.781   0.6288   35.105   0.8465   34.227   0.9186 0.8776398 1.249141 
1 1 1   16   12   52 o   18.189   0.9951   3.4224   0.3549   3.9710   0.4865   2.7983   0.5190   19.809   1.2280   16.568   1.5662 3.241493 1.990221 
1 1 1   16   12   53 o   6.6823   1.7721   0.3397   0.3190   0.2021   0.4125   0.5447   0.5033   5.8422   2.3364   7.5224   2.6651 -1.680209 3.544169 
1 1 1   16   12   54 o   24.857   0.6272   6.2437   0.3113   5.9072   0.4433   6.5712   0.4373   24.187   0.9164   25.526   0.8566 -1.338795 1.254419 
1 1 1   16   12   55 o   4.2109   1.3593  -0.2201   0.2577  -0.3347   0.3634  -0.1042   0.3656   3.9176   1.8365   4.5041   2.0044 -0.5865746 2.718507 
1 1 1   16   12   56 o   16.563   0.7390   2.7925   0.2448   2.8533   0.3471   2.7322   0.3452   16.745   1.0363   16.381   1.0538 0.3639488 1.478012 
1 1 1   16   12   57 o   11.364   1.1292   1.4134   0.2392   1.5795   0.3113   1.1735   0.3740   12.378   1.2573   10.350   1.8759 2.028137 2.258304 
1 1 1   16   12   58 o   5.6614   1.3881   0.3310   0.1921   0.3470   0.2757   0.3160   0.2679   5.7601   1.9790   5.5627   1.9471 0.1973920 2.776230 
1 1 1   16   12   59 f   13.133   0.6647   1.7532   0.1735   1.6028   0.2301   1.9513   0.2641   12.495   0.9208   13.772   0.9587 -1.276457 1.329323 
1 1 1   16   12   60 o   8.2528   0.9936   0.7457   0.1589   0.8322   0.2220   0.6547   0.2276   8.8620   1.2524   7.6437   1.5429 1.218332 1.987269 
1 1 1   16   12   61 o   7.1019   1.0263   0.5575   0.1435   0.3872   0.1939   0.7638   0.2134   5.7760   1.6158   8.4278   1.2659 -2.651773 2.052612 
1 1 1   16   12   62 o   4.9230   1.1421   0.2765   0.1323   0.3431   0.1858   0.2080   0.1885   5.3969   1.6046   4.4491   1.6255 0.9478388 2.284102 
1 1 1   16   12   63 o   13.288   0.4262   1.8088   0.1132   1.8876   0.1600   1.7298   0.1602   13.585   0.5888   12.991   0.6164 0.5940475 0.8524645 
1 1 1   16   12   64 o   3.6702   0.9471   0.0886   0.1072   0.2724   0.1523  -0.0918   0.1509   4.7474   1.4613   2.5929   1.2053 2.154475 1.894223 
1 1 1   16   12   65 o   4.5284   0.9768   0.2546   0.0967   0.2764   0.1377   0.2335   0.1358   4.7125   1.3757   4.3443   1.3871 0.3682909 1.953632 
1 1 1   16   12   66 o   7.1560   0.6087   0.5590   0.0871   0.5849   0.1249   0.5345   0.1214   7.3227   0.8531   6.9893   0.8685 0.3333302 1.217394 
1 1 1   16   12   67 o   7.1939   0.5370   0.5525   0.0736   0.5618   0.1245   0.5475   0.0912   7.1655   0.8690   7.2223   0.6310 -0.5682135E-01 1.073970 
1 1 1   16   12   68 o   2.2984   0.7408  -0.0600   0.0744   0.0323   0.1195  -0.1183   0.0950   2.7705   1.1922   1.8262   0.8796 0.9442610 1.481538 
1 1 1   16   12   69 o   3.0671   0.7706   0.1021   0.0595   0.1095   0.0864   0.0955   0.0820   3.1436   1.1053   2.9906   1.0740 0.1529782 1.541125 
1 1 1   16   12   70 o   5.9876   0.6213   0.4380   0.0523   0.3300   0.1189   0.4639   0.0583   5.2425   1.1648   6.7328   0.4328 -1.490314 1.242610 
1 1 1   16   12   71 o   3.7415   0.7124   0.1652   0.0579   0.2289   0.0800   0.0950   0.0839   4.4885   0.9229   2.9945   1.0854 1.493973 1.424787 
1 1 1   16   12   72 o   3.8887   0.6518   0.1823   0.0535   0.2450   0.0700   0.0945   0.0829   4.7922   0.7308   2.9851   1.0794 1.807078 1.303535 
1 1 1   16   12   73 o   2.4318   0.7048   0.0271   0.0565   0.0743   0.0834  -0.0129   0.0769   2.7964   1.0684   2.0672   0.9195 0.7292063 1.409613 
1 1 1   16   13    0 o   11.472   5.0862   0.8435   3.3344   0.8435   3.3344   0.8435   3.3344   11.472   7.1929   11.472   7.1929 0.000000 0.000000 
1 1 1   16   13    1 o  145.628   1.4161  212.149   4.1242  213.126   5.8730  211.198   5.7930  145.959   2.0119  145.298   1.9935 0.6609650 2.832237 
1 1 1   16   13    2 o  185.872   1.4486  345.824   5.3780  341.501   7.7815  349.777   7.4413  184.757   2.1059  186.986   1.9898 -2.229599 2.897229 
1 1 1   16   13    3 o   57.678   2.1931   33.230   2.5174   33.976   3.7696   32.629   3.3820   58.259   3.2352   57.097   2.9616 1.161850 4.386123 
1 1 1   16   13    4 o   50.020   2.4162   25.050   2.4171   24.969   3.4270   25.131   3.4096   49.939   3.4312   50.101   3.4027 -0.1621017 4.832357 
1 1 1   16   13    5 o  177.759   1.3146  316.090   4.6736  314.991   6.5916  317.200   6.6276  177.449   1.8573  178.070   1.8610 -0.6208801 2.629230 
1 1 1   16   13    6 o  122.427   1.3687  149.972   3.3504  148.038   4.7695  151.857   4.7075  121.646   1.9604  123.207   1.9104 -1.560272 2.737307 
1 1 1   16   13    7 o   28.884   3.8794   8.7008   2.1624   9.7759   2.9003   7.3552   3.2447   31.231   4.6433   26.537   6.2161 4.693558 7.758877 
1 1 1   16   13    8 o   98.649   1.6136   97.352   3.1813   97.871   4.5937   96.874   4.4099   98.901   2.3224   98.398   2.2409 0.5028839 3.227219 
1 1 1   16   13    9 o   74.248   1.5361   55.134   2.2791   52.103   3.1892   58.298   3.2583   72.162   2.2097   76.333   2.1342 -4.171036 3.072131 
1 1 1   16   13   10 o  157.714   1.2609  248.742   3.9765  254.439   5.6845  243.282   5.5646  159.481   1.7822  155.946   1.7841 3.535568 2.521759 
1 1 1   16   13   11 o   46.782   2.0787   21.937   1.9424   22.664   2.7090   21.168   2.7866   47.582   2.8466   45.982   3.0300 1.600037 4.157440 
1 1 1   16   13   12 o   42.817   2.1798   18.367   1.8643   18.601   2.5834   18.112   2.6932   43.103   2.9967   42.530   3.1662 0.5727844 4.359523 
1 1 1   16   13   13 o  145.886   1.2038  212.859   3.5110  211.016   4.8889  214.822   5.0454  145.234   1.6831  146.537   1.7215 -1.302673 2.407604 
1 1 1   16   13   14 o  213.607   1.3731  456.605   5.8652  461.622   8.2539  451.488   8.3359  214.794   1.9213  212.421   1.9621 2.373276 2.746182 
1 1 1   16   13   15 o  140.479   1.1635  197.544   3.2647  195.008   4.7229  199.864   4.5178  139.613   1.6914  141.345   1.5982 -1.731110 2.327008 
1 1 1   16   13   16 o  203.878   1.2609  415.729   5.1381  411.687   7.1267  420.105   7.4145  202.848   1.7567  204.909   1.8092 -2.060120 2.521728 
1 1 1   16   13   17 o  276.704   1.5845  766.219   8.7582  768.637   12.708  764.032   12.087  277.114   2.2929  276.294   2.1874 0.8198853 3.168938 
1 1 1   16   13   18 o   83.760   1.1301   70.226   1.8909   70.957   2.6186   69.430   2.7334   84.217   1.5547   83.303   1.6406 0.9134140 2.260222 
1 1 1   16   13   19 o   26.114   2.8111   7.0723   1.4022   7.9015   1.8860   6.0472   2.0969   28.076   3.3587   24.151   4.5087 3.924616 5.622236 
1 1 1   16   13   20 o   44.158   1.5484   19.515   1.3659   18.235   1.9116   20.851   1.9523   42.677   2.2396   45.638   2.1389 -2.960552 3.096871 
1 1 1   16   13   21 o   49.923   1.4166   24.744   1.4085   27.520   2.1076   22.504   1.8935   52.432   2.0098   47.414   1.9968 5.018215 2.833115 
1 1 1   16   13   22 o   64.437   1.1054   41.542   1.4237   41.326   1.9779   41.774   2.0510   64.264   1.5389   64.610   1.5872 -0.3458710 2.210736 
1 1 1   16   13   23 o  131.879   0.9349  174.013   2.4658  175.366   3.4852  172.658   3.4890  132.392   1.3162  131.365   1.3280 1.027115 1.869769 
1 1 1   16   13   24 o   46.393   1.3031   21.707   1.1992   24.406   1.6741   18.863   1.7186   49.380   1.6951   43.406   1.9797 5.974270 2.606284 
1 1 1   16   13   25 o   74.281   0.9400   55.224   1.3958   55.717   1.9492   54.704   1.9998   74.623   1.3060   73.940   1.3523 0.6827545 1.880017 
1 1 1   16   13   26 o   70.789   0.9710   50.013   1.3721   52.147   2.0187   48.181   1.8705   72.188   1.3982   69.390   1.3478 2.797714 1.942097 
1 1 1   16   13   27 o   62.653   0.9537   39.303   1.1944   40.456   1.6807   38.127   1.6979   63.583   1.3216   61.724   1.3754 1.858898 1.907464 
1 1 1   16   13   28 o  134.546   0.8779  181.136   2.3621  180.625   3.3111  181.666   3.3707  134.353   1.2322  134.738   1.2508 -0.3853455 1.755837 
1 1 1   16   13   29 o   39.497   1.2983   15.563   1.0204   15.057   1.3665   16.202   1.5342   38.776   1.7621   40.218   1.9073 -1.442093 2.596663 
1 1 1   16   13   30 o  130.456   0.8685  170.399   2.2634  172.249   3.1357  168.387   3.2704  131.198   1.1950  129.714   1.2606 1.484055 1.737016 
1 1 1   16   13   31 o  138.717   0.8564  192.583   2.3758  193.013   3.3373  192.142   3.3828  138.875   1.2015  138.559   1.2207 0.3154449 1.712848 
1 1 1   16   13   32 o   61.068   0.8549   37.356   1.0431   36.492   1.4988   38.168   1.4525   60.381   1.2411   61.755   1.1760 -1.373520 1.709829 
1 1 1   16   13   33 o   88.438   0.7357   78.146   1.2991   76.313   1.7781   80.244   1.9026   87.329   1.0181   89.547   1.0624 -2.218163 1.471428 
1 1 1   16   13   34 o   66.960   0.7386   44.808   0.9876   43.842   1.3526   45.910   1.4453   66.189   1.0218   67.730   1.0669 -1.540726 1.477279 
1 1 1   16   13   35 o  102.011   0.7544  104.150   1.5378  104.036   2.1279  104.275   2.2247  101.955   1.0436  102.068   1.0898 -0.1131668 1.508887 
1 1 1   16   13   36 o   20.514   1.6393   4.3014   0.6540   4.5947   0.8498   3.8755   1.0242   21.399   1.9857   19.629   2.6089 1.770281 3.278641 
1 1 1   16   13   37 o   58.980   0.7173   34.760   0.8407   34.293   1.1233   35.354   1.2677   58.534   0.9595   59.426   1.0666 -0.8923264 1.434654 
1 1 1   16   13   38 o   65.617   0.6828   42.942   0.8843   42.156   1.1553   44.054   1.3740   64.900   0.8901   66.335   1.0356 -1.435020 1.365566 
1 1 1   16   13   39 o   25.557   1.2327   6.4265   0.6207   5.8585   0.7989   7.2915   0.9859   24.165   1.6529   26.949   1.8292 -2.784037 2.465346 
1 1 1   16   13   40 f   49.697   0.7439   24.725   0.7367   24.628   0.9988   24.842   1.0910   49.593   1.0070   49.802   1.0954 -0.2086792 1.487884 
1 1 1   16   13   41 o   27.378   1.1448   7.6550   0.5824   7.8890   0.7096   7.1721   1.0194   28.052   1.2647   26.705   1.9087 1.347542 2.289672 
1 1 1   16   13   42 o   47.872   0.7192   22.918   0.6873   22.333   0.9393   23.593   1.0085   47.217   0.9946   48.527   1.0391 -1.310146 1.438399 
1 1 1   16   13   43 o   24.389   1.0389   5.9227   0.5045   6.5445   0.7580   5.4284   0.6759   25.527   1.4847   23.250   1.4535 2.276270 2.077772 
1 1 1   16   13   44 f   38.770   0.8054   15.050   0.5988   15.176   1.0025   14.980   0.7466   38.879   1.2893   38.661   0.9656 0.2178879 1.610839 
1 1 1   16   13   45 o   38.874   0.5937   15.186   0.4593   15.651   0.6250   14.641   0.6773   39.527   0.7906   38.221   0.8860 1.306049 1.187407 
1 1 1   16   13   46 o   9.9766   1.7708   1.0623   0.3500   1.1195   0.4563   0.9804   0.5456   10.300   2.2759   9.6536   2.7136 0.6459646 3.541679 
1 1 1   16   13   47 o   38.173   0.6446   14.722   0.4479   14.873   0.5342   14.364   0.8220   38.531   0.6932   37.815   1.0869 0.7160568 1.289134 
1 1 1   16   13   48 o   42.910   0.4391   18.456   0.3766   18.906   0.5284   17.991   0.5369   43.444   0.6082   42.376   0.6335 1.067951 0.8781799 
1 1 1   16   13   49 o   27.469   0.5047   7.5658   0.2772   7.7261   0.3942   7.4090   0.3900   27.758   0.7101   27.181   0.7174 0.5764446 1.009369 
1 1 1   16   13   50 o   18.703   0.6352   3.5078   0.2365   4.0117   0.3436   3.0543   0.3259   19.980   0.8598   17.425   0.9353 2.554224 1.270429 
1 1 1   16   13   51 o   33.358   0.4926   11.255   0.2988   11.378   0.3562   10.965   0.5491   33.693   0.5286   33.022   0.8313 0.6707001 0.9851695 
1 1 1   16   13   52 o   17.745   0.9692   3.2201   0.3406   3.3356   0.4561   3.0744   0.5120   18.131   1.2579   17.359   1.4747 0.7715740 1.938332 
1 1 1   16   13   53 o   8.1023   1.6258   0.7101   0.2780   0.5728   0.3837   0.8618   0.4034   7.3484   2.3303   8.8562   2.2677 -1.507813 3.251553 
1 1 1   16   13   54 o   4.7236   1.4603  -0.0413   0.2622  -0.0813   0.3802  -0.0050   0.3621   4.6661   2.0638   4.7811   2.0666 -0.1150184 2.920603 
1 1 1   16   13   55 o   20.881   0.5975   4.4094   0.2492   4.3783   0.3437   4.4439   0.3620   20.809   0.8258   20.954   0.8638 -0.1444073 1.195014 
1 1 1   16   13   56 o   8.4858   1.2831   0.7972   0.2102   0.8437   0.2812   0.7383   0.3163   8.8302   1.6533   8.1414   1.9627 0.6887131 2.566265 
1 1 1   16   13   57 o   17.446   0.6578   3.1490   0.2190   3.2586   0.2746   2.9573   0.3630   17.926   0.7658   16.966   1.0698 0.9602909 1.315675 
1 1 1   16   13   58 o   4.7060   1.2221   0.1273   0.1710  -0.1075   0.2324   0.4044   0.2524   3.4116   1.5518   6.0004   1.8885 -2.588798 2.444224 
1 1 1   16   13   59 o   6.3737   1.0868   0.4688   0.1544   0.7142   0.2093   0.1764   0.2285   8.2066   1.2754   4.5408   1.7601 3.665843 2.173606 
1 1 1   16   13   60 o   4.7174   1.1807   0.2364   0.1395   0.2517   0.1922   0.2193   0.2030   4.8073   1.6522   4.6275   1.6871 0.1798182 2.361350 
1 1 1   16   13   61 o   5.5398   1.0617   0.3506   0.1253   0.2270   0.1718   0.4908   0.1830   4.5403   1.5622   6.5393   1.4381 -1.998977 2.123353 
1 1 1   16   13   62 o   9.0581   0.6195   0.8627   0.1117   0.8833   0.1524   0.8387   0.1643   9.1982   0.8284   8.9180   0.9213 0.2801943 1.238971 
1 1 1   16   13   63 o   6.4025   0.8203   0.4607   0.1022   0.5237   0.1445   0.3977   0.1445   6.9475   1.0397   5.8575   1.2690 1.089957 1.640530 
1 1 1   16   13   64 o   5.0474   0.8787   0.3047   0.0895   0.2317   0.1249   0.3818   0.1284   4.3688   1.3190   5.7260   1.1613 -1.357248 1.757351 
1 1 1   16   13   65 o   6.7663   0.6018   0.4985   0.0814   0.5168   0.1181   0.4820   0.1123   6.8796   0.8580   6.6530   0.8441 0.2266259 1.203602 
1 1 1   16   13   66 o   7.5970   0.4642   0.6051   0.0703   0.6677   0.1035   0.5513   0.0959   7.9645   0.6497   7.2295   0.6633 0.7349286 0.9284484 
1 1 1   16   13   67 o   3.8929   0.7701   0.1676   0.0668   0.2800   0.1021   0.0832   0.0884   4.8787   1.0749   2.9071   1.1030 1.971683 1.540170 
1 1 1   16   13   68 o   3.3727   0.8044   0.1324   0.0648   0.1068   0.1020   0.1498   0.0840   3.1775   1.1898   3.5680   1.0829 -0.3904896 1.608870 
1 1 1   16   13   69 o   3.0876   0.7336   0.1050   0.0558   0.0614   0.0819   0.1430   0.0763   2.6715   1.0497   3.5037   1.0250 -0.8321726 1.467138 
1 1 1   16   13   70 o   2.5245   0.6992   0.0440   0.0553   0.0916   0.0745  -0.0141   0.0824   2.9183   1.0263   2.1307   0.9499 0.7875617 1.398395 
1 1 1   16   13   71 o   2.7752   0.7098   0.0765   0.0500   0.0627   0.0646   0.0972   0.0789   2.5564   0.9489   2.9941   1.0558 -0.4376693 1.419569 
1 1 1   16   13   72 o   2.8725   0.7027   0.0890   0.0494   0.0988   0.0681   0.0781   0.0718   2.9801   0.9837   2.7648   1.0039 0.2152934 1.405461 
1 1 1   16   13   73 o   2.1065   0.6705  -0.0257   0.0602   0.0049   0.0825  -0.0605   0.0881   2.2499   0.9797   1.9630   0.9157 0.2869083 1.341018 
1 1 1   16   14    0 o  253.201   1.4283  641.391   10.228  641.391   10.228  641.391   10.228  253.201   2.0200  253.201   2.0200 0.000000 0.000000 
1 1 1   16   14    1 o  166.432   1.1783  277.078   3.9219  275.168   5.5223  279.021   5.5708  165.854   1.6648  167.011   1.6678 -1.157089 2.356517 
1 1 1   16   14    2 o   64.125   1.6536   41.180   2.1189   40.063   3.0320   42.247   2.9625   63.273   2.3959   64.977   2.2796 -1.703495 3.307143 
1 1 1   16   14    3 o   60.025   1.8381   35.913   2.1956   37.469   3.3010   34.678   2.9402   61.184   2.6976   58.865   2.4974 2.318886 3.676154 
1 1 1   16   14    4 o  130.967   1.2780  171.520   3.3457  173.798   4.8226  169.407   4.6454  131.804   1.8295  130.130   1.7849 1.674286 2.555943 
1 1 1   16   14    5 o   43.578   2.1933   19.017   1.9110   19.165   2.6781   18.864   2.7279   43.751   3.0606   43.404   3.1424 0.3467751 4.386517 
1 1 1   16   14    6 o  268.709   1.5548  721.366   8.3038  712.479   11.108  732.622   12.502  266.845   2.0814  270.573   2.3102 -3.727600 3.109547 
1 1 1   16   14    7 o   68.858   1.5490   47.442   2.1330   47.185   2.9911   47.709   3.0426   68.668   2.1779   69.048   2.2032 -0.3798828 3.098000 
1 1 1   16   14    8 o  231.494   1.4728  536.060   6.7846  537.957   10.122  534.511   9.1424  231.859   2.1828  231.130   1.9778 0.7294617 2.945514 
1 1 1   16   14    9 o  175.558   1.4498  308.091   5.0741  304.659   6.8864  312.167   7.5052  174.494   1.9733  176.623   2.1247 -2.128891 2.899635 
1 1 1   16   14   10 o  329.927   1.7629  1089.78   11.625  1083.58   16.718  1095.58   16.175  329.013   2.5407  330.842   2.4445 -1.828888 3.525738 
1 1 1   16   14   11 o  153.144   1.1775  234.683   3.6026  233.605   5.2106  235.670   4.9865  152.806   1.7050  153.483   1.6244 -0.6773682 2.354938 
1 1 1   16   14   12 o  135.061   1.1880  182.059   3.1985  177.368   4.3269  187.709   4.7492  133.150   1.6248  136.973   1.7336 -3.822159 2.376007 
1 1 1   16   14   13 o   60.908   1.4476   37.128   1.7625   35.576   2.4815   38.707   2.5036   59.623   2.0810   62.193   2.0128 -2.570351 2.895140 
1 1 1   16   14   14 o  181.502   1.1892  329.596   4.3168  330.335   6.1320  328.871   6.0781  181.703   1.6874  181.301   1.6763 0.4024506 2.378444 
1 1 1   16   14   15 o  272.038   1.6071  740.657   8.6962  742.245   12.999  739.370   11.700  272.287   2.3870  271.788   2.1524 0.4990845 3.214125 
1 1 1   16   14   16 f  316.930   1.7185  1005.61   10.891  1013.15   15.544  998.337   15.265  318.094   2.4433  315.765   2.4171 2.329010 3.436910 
1 1 1   16   14   17 o   79.977   1.2290   63.781   1.9611   60.907   2.6628   67.186   2.8990   78.016   1.7066   81.937   1.7690 -3.920570 2.458024 
1 1 1   16   14   18 o   77.267   1.0799   59.788   1.6651   60.543   2.2883   58.938   2.4275   77.788   1.4708   76.747   1.5815 1.041618 2.159770 
1 1 1   16   14   19 o   73.068   1.1260   53.274   1.6305   52.344   2.1555   54.518   2.4927   72.327   1.4901   73.808   1.6886 -1.480759 2.252095 
1 1 1   16   14   20 o  153.094   1.0361  234.523   3.1714  234.614   4.4298  234.427   4.5423  153.125   1.4465  153.062   1.4838 0.6347656E-01 2.072178 
1 1 1   16   14   21 o   70.471   1.0519   49.814   1.4783   51.700   2.0401   47.729   2.1451   71.881   1.4191   69.061   1.5530 2.819382 2.103726 
1 1 1   16   14   22 o  112.984   1.1075  127.772   2.4242  127.825   3.0689  127.684   3.9534  113.026   1.3576  112.942   1.7502 0.8412933E-01 2.215009 
1 1 1   16   14   23 o  108.950   0.9161  118.761   1.9948  118.584   2.7706  118.952   2.8743  108.867   1.2725  109.033   1.3181 -0.1664581 1.832112 
1 1 1   16   14   24 o   58.468   1.1208   34.130   1.2912   33.719   1.6826   34.717   2.0138   58.046   1.4494   58.889   1.7098 -0.8435936 2.241505 
1 1 1   16   14   25 o   52.929   1.1013   27.984   1.1638   27.126   1.5906   28.974   1.7074   52.058   1.5277   53.800   1.5868 -1.742111 2.202681 
1 1 1   16   14   26 o   49.105   1.1202   24.110   1.0995   25.243   1.5856   23.060   1.5260   50.215   1.5788   47.995   1.5897 2.220547 2.240498 
1 1 1   16   14   27 o   49.535   1.0453   24.560   1.0340   24.542   1.4239   24.580   1.5041   49.517   1.4378   49.553   1.5177 -0.3590393E-01 2.090577 
1 1 1   16   14   28 o  135.903   0.8703  184.839   2.3654  185.691   3.3364  183.978   3.3541  136.219   1.2247  135.588   1.2369 0.6307526 1.740591 
1 1 1   16   14   29 o   80.065   0.8040   64.183   1.2868   66.122   1.8103   62.203   1.8294   81.288   1.1135   78.841   1.1602 2.447609 1.608086 
1 1 1   16   14   30 o   69.643   0.8055   48.573   1.1211   49.791   1.5693   47.302   1.6022   70.538   1.1124   68.749   1.1653 1.788437 1.610954 
1 1 1   16   14   31 f   79.338   0.7514   63.032   1.1908   63.956   1.6517   62.032   1.7185   79.946   1.0330   78.731   1.0914 1.214897 1.502729 
1 1 1   16   14   32 o   65.826   0.8025   43.412   1.0549   44.319   1.4624   42.428   1.5233   66.545   1.0988   65.106   1.1699 1.438644 1.604955 
1 1 1   16   14   33 o   70.088   0.8314   49.205   1.1594   48.856   1.7262   49.492   1.5649   69.857   1.2355   70.318   1.1128 -0.4604950 1.662732 
1 1 1   16   14   34 o   90.723   0.7876   82.382   1.4233   82.494   2.1096   82.288   1.9283   90.775   1.1620   90.670   1.0634 0.1052322 1.575114 
1 1 1   16   14   35 o   87.053   0.7077   75.855   1.2286   75.887   1.6750   75.819   1.8075   87.076   0.9618   87.031   1.0384 0.4491425E-01 1.415395 
1 1 1   16   14   36 o   49.964   0.8056   25.003   0.7972   25.042   1.0569   24.952   1.2144   50.013   1.0566   49.914   1.2165 0.9945297E-01 1.611269 
1 1 1   16   14   37 o   56.109   0.7173   31.438   0.8015   30.684   1.0791   32.366   1.1970   55.363   0.9745   56.855   1.0527 -1.491695 1.434524 
1 1 1   16   14   38 o   20.889   1.4759   4.5809   0.5897   5.4819   0.7847   3.4119   0.8938   23.373   1.6786   18.404   2.4282 4.968336 2.951894 
1 1 1   16   14   39 o   71.403   0.6263   51.032   0.8939   50.777   1.2415   51.306   1.2881   71.219   0.8716   71.587   0.8997 -0.3676224 1.252657 
1 1 1   16   14   40 o   32.110   0.8745   10.248   0.5508   9.9050   0.7072   10.778   0.8781   31.440   1.1248   32.781   1.3393 -1.341505 1.748984 
1 1 1   16   14   41 o   35.613   0.8734   12.715   0.6102   12.705   0.7894   12.730   0.9617   35.605   1.1085   35.621   1.3499 -0.1622391E-01 1.746750 
1 1 1   16   14   42 o   59.601   0.6360   35.556   0.7566   35.167   1.0354   36.002   1.1083   59.254   0.8737   59.948   0.9244 -0.6938782 1.271916 
1 1 1   16   14   43 o   17.208   1.3825   2.9312   0.4496   2.8168   0.5473   3.1687   0.7886   16.727   1.6360   17.690   2.2290 -0.9635429 2.764929 
1 1 1   16   14   44 o   36.925   0.7162   13.664   0.5273   13.540   0.7165   13.811   0.7788   36.746   0.9749   37.104   1.0495 -0.3574791 1.432450 
1 1 1   16   14   45 o   31.975   0.6655   10.266   0.4244   10.071   0.6207   10.437   0.5815   31.686   0.9794   32.264   0.9012 -0.5775547 1.330961 
1 1 1   16   14   46 o   8.1741   1.7779   0.6767   0.3138   0.6302   0.4043   0.7473   0.4978   7.8212   2.3756   8.5269   2.6457 -0.7056699 3.555738 
1 1 1   16   14   47 o   28.520   0.5783   8.2726   0.3227   8.7933   0.4234   7.5503   0.4987   29.617   0.7147   27.423   0.9092 2.193907 1.156507 
1 1 1   16   14   48 o   27.072   0.5126   7.3379   0.2744   7.2683   0.3611   7.4330   0.4222   26.926   0.6705   27.217   0.7756 -0.2916489 1.025253 
1 1 1   16   14   49 o   27.995   0.4621   7.8938   0.2569   8.1850   0.3474   7.5421   0.3818   28.573   0.6078   27.417   0.6962 1.155989 0.9242263 
1 1 1   16   14   50 o   13.070   0.8660   1.7586   0.2222   2.0519   0.3064   1.4329   0.3228   14.258   1.0743   11.882   1.3585 2.375964 1.731975 
1 1 1   16   14   51 o   10.858   0.9267   1.1829   0.1997   1.0802   0.2632   1.3221   0.3065   10.314   1.2759   11.401   1.3443 -1.087117 1.853352 
1 1 1   16   14   52 o   14.321   0.6209   2.0709   0.1777   2.0363   0.2558   2.1031   0.2469   14.202   0.9006   14.440   0.8550 -0.2378473 1.241831 
1 1 1   16   14   53 o   11.913   1.0971   1.4686   0.2604   1.4874   0.3545   1.4465   0.3837   12.015   1.4752   11.812   1.6243 0.2032595 2.194172 
1 1 1   16   14   54 o   17.723   0.7176   3.2061   0.2533   3.4378   0.3525   2.9587   0.3643   18.404   0.9578   17.042   1.0689 1.361538 1.435244 
1 1 1   16   14   55 o   10.944   0.9777   1.2623   0.2095   1.3753   0.2783   1.1146   0.3182   11.566   1.2030   10.322   1.5415 1.243905 1.955369 
1 1 1   16   14   56 o   16.632   0.6134   2.8173   0.2027   2.8275   0.2717   2.8047   0.3042   16.683   0.8144   16.581   0.9174 0.1021194 1.226719 
1 1 1   16   14   57 o   6.7139   1.3368   0.5142   0.1843   0.5099   0.2362   0.5210   0.2948   6.7092   1.7442   6.7186   2.0262 -0.9364605E-02 2.673540 
1 1 1   16   14   58 o   14.351   0.5452   2.1055   0.1563   2.1231   0.2160   2.0862   0.2264   14.422   0.7487   14.279   0.7927 0.1433296 1.090376 
1 1 1   16   14   59 o   15.832   0.4556   2.5657   0.1433   2.6780   0.1945   2.4323   0.2119   16.233   0.5990   15.431   0.6866 0.8011646 0.9111941 
1 1 1   16   14   60 o   5.5678   1.1017   0.3626   0.1274   0.3582   0.1762   0.3675   0.1843   5.5401   1.5370   5.5955   1.5787 -0.5538416E-01 2.203338 
1 1 1   16   14   61 o   11.041   0.5196   1.2612   0.1142   1.2653   0.1542   1.2562   0.1699   11.080   0.6956   11.002   0.7720 0.7796478E-01 1.039153 
1 1 1   16   14   62 o   3.8783   0.9951   0.1519   0.1047   0.2312   0.1448   0.0651   0.1515   4.4412   1.4339   3.3153   1.3802 1.125941 1.990281 
1 1 1   16   14   63 o   4.8980   0.9456   0.2941   0.0958   0.2609   0.1397   0.3236   0.1318   4.6022   1.3960   5.1939   1.2759 -0.5917187 1.891186 
1 1 1   16   14   64 o   6.5539   0.6340   0.4737   0.0828   0.4487   0.1195   0.4969   0.1149   6.3573   0.9399   6.7506   0.8511 -0.3932786 1.268030 
1 1 1   16   14   65 o   4.4305   0.8666   0.2424   0.0800   0.2120   0.1149   0.2709   0.1114   4.1349   1.2689   4.7261   1.1806 -0.5912266 1.733154 
1 1 1   16   14   66 o   2.6923   0.7906   0.0347   0.0723   0.0919   0.1050  -0.0171   0.0999   3.0685   1.1921   2.3162   1.0387 0.7523756 1.581150 
1 1 1   16   14   67 o   2.3143   0.7212  -0.0020   0.0649   0.0002   0.0899  -0.0043   0.0940   2.3047   1.0127   2.3239   1.0272 -0.1917219E-01 1.442476 
1 1 1   16   14   68 o   4.3071   0.6304   0.2114   0.0535   0.1506   0.0764   0.2696   0.0748   3.5931   1.0173   5.0211   0.7448 -1.428054 1.260845 
1 1 1   16   14   69 o   2.2987   0.6965   0.0126   0.0572  -0.0041   0.0778   0.0323   0.0844   2.1363   0.9405   2.4610   1.0276 -0.3247433 1.393048 
1 1 1   16   14   70 o   2.0532   0.6360  -0.0090   0.0506  -0.0361   0.0686   0.0231   0.0748   1.8152   0.8314   2.2911   0.9626 -0.4758991 1.271912 
1 1 1   16   14   71 o   2.3407   0.6771   0.0333   0.0505   0.0224   0.0704   0.0447   0.0723   2.2363   0.9367   2.4451   0.9780 -0.2088602 1.354187 
1 1 1   16   14   72 o   1.9366   0.6026  -0.0135   0.0464  -0.0463   0.0652   0.0202   0.0662   1.7057   0.7926   2.1675   0.9078 -0.4618632 1.205124 
1 1 1   16   15    0 o   96.458   1.1524   93.140   3.1420   93.140   3.1420   93.140   3.1420   96.458   1.6297   96.458   1.6297 0.000000 0.000000 
1 1 1   16   15    1 o  145.012   1.0907  210.355   3.1632  211.375   4.4956  209.356   4.4516  145.359   1.5464  144.664   1.5386 0.6956177 2.181397 
1 1 1   16   15    2 f   48.947   1.8872   23.823   1.8278   25.062   2.8271   22.933   2.3959   50.030   2.8254   47.865   2.5028 2.165451 3.774492 
1 1 1   16   15    3 o  112.160   1.3389  125.841   3.0011  126.633   4.3358  125.113   4.1581  112.497   1.9271  111.822   1.8592 0.6751785 2.677752 
1 1 1   16   15    4 o  100.780   1.1412  101.591   2.2994  102.306   3.2984  100.915   3.2073  101.124   1.6308  100.436   1.5967 0.6886444 2.282353 
1 1 1   16   15    5 f  142.758   1.0765  203.871   3.0732  207.677   4.3594  200.111   4.3330  144.083   1.5128  141.433   1.5318 2.649414 2.152923 
1 1 1   16   15    6 o  150.911   1.1669  227.954   3.5187  230.716   4.8913  224.992   5.0656  151.860   1.6105  149.961   1.6890 1.899033 2.333709 
1 1 1   16   15    7 o  200.081   1.2888  400.796   5.1539  391.988   7.3728  409.213   7.2075  197.927   1.8625  202.234   1.7820 -4.307068 2.577651 
1 1 1   16   15    8 o   63.739   1.4043   40.638   1.7895   39.091   2.5047   42.250   2.5576   62.501   2.0037   64.977   1.9681 -2.476730 2.808584 
1 1 1   16   15    9 o  137.361   1.0948  188.744   3.0075  185.445   4.2305  192.114   4.2764  136.148   1.5536  138.575   1.5430 -2.427109 2.189655 
1 1 1   16   15   10 o  154.348   1.1226  238.339   3.4653  240.180   4.9197  236.526   4.8820  154.939   1.5876  153.756   1.5876 1.182861 2.245190 
1 1 1   16   15   11 o   96.242   1.2542   92.680   2.4123   92.799   3.4785   92.570   3.3483   96.300   1.8061   96.183   1.7406 0.1170197 2.508309 
1 1 1   16   15   12 o  147.703   1.0930  218.243   3.2280  219.850   4.6189  216.709   4.5131  148.234   1.5580  147.172   1.5333 1.061386 2.185928 
1 1 1   16   15   13 o  278.366   1.5514  775.642   8.6360  782.172   12.329  769.351   12.100  279.514   2.2054  277.217   2.1825 2.297150 3.102779 
1 1 1   16   15   14 o   98.860   1.2503   97.724   2.4395   97.288   3.1971   98.332   3.7744   98.603   1.6212   99.118   1.9040 -0.5150528 2.500677 
1 1 1   16   15   15 o   96.177   1.1382   92.556   2.1892   91.852   3.0788   93.276   3.1135   95.807   1.6068   96.546   1.6124 -0.7391510 2.276312 
1 1 1   16   15   16 o  131.780   0.9733  173.744   2.5652  175.426   3.6405  172.085   3.6151  132.414   1.3747  131.147   1.3783 1.266876 1.946605 
1 1 1   16   15   17 o  115.108   1.0491  132.656   2.4016  131.896   3.5867  133.272   3.2335  114.806   1.5621  115.411   1.4009 -0.6052704 2.098238 
1 1 1   16   15   18 o   65.415   1.1375   42.808   1.4879   41.942   2.0797   43.717   2.1296   64.737   1.6063   66.093   1.6110 -1.355309 2.274989 
1 1 1   16   15   19 o  153.780   1.2136  236.126   3.6683  233.634   4.7537  239.794   5.7676  152.792   1.5556  154.768   1.8633 -1.975616 2.427299 
1 1 1   16   15   20 o  123.784   1.0723  153.351   2.6527  153.130   3.8226  153.557   3.6841  123.696   1.5452  123.872   1.4871 -0.1760178 2.144502 
1 1 1   16   15   21 o   49.145   1.2512   24.137   1.2278   22.284   1.7013   26.152   1.7738   47.179   1.8031   51.111   1.7352 -3.932381 2.502424 
1 1 1   16   15   22 o   34.700   1.6130   12.103   1.1158   12.871   1.5535   11.285   1.6038   35.843   2.1671   33.556   2.3897 2.287495 3.225992 
1 1 1   16   15   23 o   70.531   0.9809   49.657   1.3797   48.183   1.8708   51.414   2.0430   69.388   1.3481   71.674   1.4252 -2.285622 1.961755 
1 1 1   16   15   24 o   78.143   0.8973   61.131   1.4009   61.686   1.9414   60.528   2.0235   78.514   1.2363   77.771   1.3009 0.7437592 1.794682 
1 1 1   16   15   25 o   79.420   1.0034   63.129   1.5937   62.522   2.2417   63.749   2.2662   79.035   1.4182   79.806   1.4198 -0.7711182 2.006744 
1 1 1   16   15   26 f   38.697   1.2886   14.989   0.9969   14.668   1.3849   15.334   1.4361   38.268   1.8094   39.126   1.8353 -0.8577538 2.577267 
1 1 1   16   15   27 o  111.949   0.8421  125.307   1.8823  123.489   2.5817  127.370   2.7503  111.085   1.1620  112.813   1.2190 -1.727875 1.684113 
1 1 1   16   15   28 o  140.719   0.9067  198.206   2.5515  201.410   3.6172  195.033   3.5997  141.852   1.2750  139.586   1.2894 2.265396 1.813347 
1 1 1   16   15   29 o   92.569   0.8627   85.506   1.5782   84.099   2.0703   87.457   2.4384   91.669   1.1293   93.469   1.3044 -1.799767 1.725315 
1 1 1   16   15   30 o   35.680   1.2136   12.643   0.8600   11.862   1.1380   13.682   1.3132   34.410   1.6535   36.950   1.7769 -2.540531 2.427253 
1 1 1   16   15   31 o   62.855   0.8245   39.586   1.0351   41.885   1.4620   37.276   1.4656   64.688   1.1300   61.021   1.2009 3.666500 1.648968 
1 1 1   16   15   32 o   67.162   0.7861   45.171   1.0555   46.415   1.4865   43.906   1.4988   68.096   1.0915   66.228   1.1316 1.868073 1.572221 
1 1 1   16   15   33 o   52.933   0.8338   28.058   0.8826   28.465   1.2445   27.646   1.2519   53.320   1.1670   52.547   1.1912 0.7734070 1.667586 
1 1 1   16   15   34 o   71.173   0.7175   50.669   1.0197   50.036   1.3991   51.385   1.4892   70.702   0.9894   71.645   1.0393 -0.9434204 1.434955 
1 1 1   16   15   35 o  157.578   0.9403  248.689   2.9624  245.354   4.1220  252.252   4.2604  156.488   1.3170  158.667   1.3425 -2.178741 1.880684 
1 1 1   16   15   36 o   71.609   0.6877   51.255   0.9824   50.257   1.3369   52.426   1.4484   70.855   0.9434   72.363   1.0008 -1.508080 1.375389 
1 1 1   16   15   37 o   38.521   0.8468   14.896   0.6479   15.126   0.8707   14.610   0.9699   38.860   1.1203   38.182   1.2702 0.6776047 1.693612 
1 1 1   16   15   38 o   71.909   0.6521   51.750   0.9375   50.833   1.3050   52.729   1.3476   71.251   0.9157   72.566   0.9285 -1.315140 1.304138 
1 1 1   16   15   39 o   35.352   0.8205   12.600   0.5703   12.955   0.7470   12.104   0.8829   35.960   1.0386   34.743   1.2706 1.217400 1.641066 
1 1 1   16   15   40 o   68.953   0.5728   47.579   0.7884   47.210   1.0806   47.999   1.1529   68.669   0.7868   69.236   0.8326 -0.5665512 1.145560 
1 1 1   16   15   41 o   33.999   0.7284   11.579   0.4900   11.534   0.6466   11.640   0.7509   33.928   0.9529   34.070   1.1020 -0.1424599 1.456861 
1 1 1   16   15   42 f   32.475   0.7132   10.609   0.4518   10.733   0.5802   10.419   0.7202   32.727   0.8865   32.224   1.1174 0.5027237 1.426372 
1 1 1   16   15   43 o   35.693   0.7550   12.845   0.5338   12.300   0.8031   13.276   0.7144   35.002   1.1472   36.384   0.9818 -1.382057 1.509980 
1 1 1   16   15   44 o   40.128   0.5914   16.112   0.4706   15.924   0.6245   16.359   0.7160   39.863   0.7833   40.392   0.8863 -0.5288544 1.182842 
1 1 1   16   15   45 o   31.608   0.6274   9.8538   0.3664   9.5910   0.4379   10.467   0.6690   30.936   0.7077   32.279   1.0362 -1.342770 1.254821 
1 1 1   16   15   46 o   29.471   0.7447   8.6840   0.4292   8.5020   0.5494   8.9693   0.6877   29.093   0.9442   29.849   1.1519 -0.7563820 1.489435 
1 1 1   16   15   47 o   24.151   0.6801   5.8536   0.3276   6.0086   0.4839   5.7224   0.4451   24.442   0.9899   23.860   0.9328 0.5815334 1.360133 
1 1 1   16   15   48 o   44.901   0.4072   20.211   0.3648   20.230   0.4989   20.189   0.5348   44.928   0.5553   44.875   0.5958 0.5282211E-01 0.8144452 
1 1 1   16   15   49 o   17.464   0.6673   3.0502   0.2278   2.9709   0.2909   3.1758   0.3662   17.185   0.8463   17.742   1.0320 -0.5571156 1.334620 
1 1 1   16   15   50 o   22.983   0.4508   5.3982   0.2032   5.9765   0.2721   4.6692   0.3055   24.410   0.5574   21.556   0.7087 2.854261 0.9016024 
1 1 1   16   15   51 o   18.985   0.4789   3.6638   0.1798   4.0165   0.2450   3.2522   0.2647   19.996   0.6127   17.975   0.7362 2.020885 0.9577910 
1 1 1   16   15   52 o   15.907   0.5190   2.5528   0.1642   2.5806   0.2217   2.5190   0.2444   16.010   0.6923   15.805   0.7733 0.2052946 1.037906 
1 1 1   16   15   53 o   26.961   0.2277   7.2471   0.1220   6.9852   0.1627   7.5838   0.1845   26.409   0.3081   27.513   0.3353 -1.104153 0.4553370 
1 1 1   16   15   54 o   5.3675   1.3719   0.2558   0.1871   0.3616   0.2976   0.1867   0.2405   5.9498   2.0548   4.7851   1.8183 1.164679 2.743773 
1 1 1   16   15   55 o   6.3770   1.3644   0.4535   0.1905   0.5143   0.2607   0.3838   0.2790   6.7748   1.8656   5.9792   1.9914 0.7955871 2.728736 
1 1 1   16   15   56 o   15.987   0.5511   2.5834   0.1755   2.3650   0.2358   2.8547   0.2628   15.238   0.7737   16.737   0.7850 -1.498888 1.102139 
1 1 1   16   15   57 o   8.5313   0.9741   0.8089   0.1572   0.9714   0.2150   0.6223   0.2304   9.6365   1.1158   7.4261   1.5970 2.210331 1.948208 
1 1 1   16   15   58 o   4.5805   1.1697   0.2056   0.1402   0.1263   0.1924   0.2952   0.2046   4.0358   1.6017   5.1252   1.7051 -1.089395 2.339413 
1 1 1   16   15   59 o   16.694   0.4031   2.8301   0.1341   2.7694   0.1811   2.9038   0.1995   16.507   0.5485   16.882   0.5908 -0.3742580 0.8061736 
1 1 1   16   15   60 o   4.5807   1.0751   0.2400   0.1170   0.2880   0.1588   0.1830   0.1731   4.9604   1.4855   4.2010   1.5547 0.7593679 2.150285 
1 1 1   16   15   61 o   9.7299   0.5410   0.9919   0.1047   1.0274   0.1427   0.9504   0.1541   9.9443   0.7176   9.5155   0.8099 0.4287434 1.082050 
1 1 1   16   15   62 o   6.1037   0.8179   0.4294   0.0965   0.5784   0.1398   0.2937   0.1334   7.2858   0.9591   4.9215   1.3252 2.364277 1.635863 
1 1 1   16   15   63 o   2.5295   0.8215  -0.0463   0.0951  -0.0756   0.1376  -0.0196   0.1315   2.4457   1.1424   2.6132   1.1809 -0.1674776 1.643008 
1 1 1   16   15   64 o   5.9819   0.7093   0.4127   0.0812   0.3420   0.1185   0.4753   0.1116   5.3570   1.1401   6.6068   0.8443 -1.249757 1.418678 
1 1 1   16   15   65 o   3.0993   0.7934   0.0660   0.0761   0.1991   0.1071  -0.0697   0.1081   4.0332   1.2223   2.1654   1.0119 1.867766 1.586770 
1 1 1   16   15   66 o   5.5704   0.5894   0.3502   0.0612   0.2478   0.0882   0.4452   0.0850   4.6392   0.9810   6.5016   0.6534 -1.862379 1.178701 
1 1 1   16   15   67 o   2.5568   0.7179   0.0472   0.0563   0.0818   0.0797   0.0126   0.0796   2.8454   1.0544   2.2682   0.9745 0.5771570 1.435760 
1 1 1   16   15   68 o   2.8483   0.7159   0.0853   0.0512   0.0901   0.0763   0.0814   0.0690   2.9116   1.0373   2.7851   0.9870 0.1265779 1.431862 
1 1 1   16   15   69 o   3.0936   0.6456   0.0963   0.0507   0.1878   0.0719   0.0061   0.0714   4.0629   0.9080   2.1243   0.9180 1.938603 1.291197 
1 1 1   16   15   70 o   2.4072   0.6617   0.0407   0.0491   0.0818   0.0659  -0.0103   0.0735   2.7740   0.9662   2.0403   0.9044 0.7337046 1.323399 
1 1 1   16   15   71 o   2.6249   0.6957   0.0643   0.0506   0.0871   0.0684   0.0369   0.0751   2.8450   0.9847   2.4049   0.9832 0.4401205 1.391487 
1 1 1   16   16    0 o   38.529   1.9651   15.087   2.1192   15.087   2.1192   15.087   2.1192   38.529   2.7791   38.529   2.7791 0.000000 0.000000 
1 1 1   16   16    1 o  132.857   1.1813  176.598   3.1384  181.397   4.4599  171.892   4.4171  134.645   1.6562  131.069   1.6850 3.576294 2.362672 
1 1 1   16   16    2 o  171.685   1.1887  295.035   4.0795  298.733   5.7011  291.155   5.8401  172.790   1.6497  170.580   1.7118 2.209320 2.377373 
1 1 1   16   16    3 o  146.576   1.0712  214.830   3.1360  217.159   4.5660  212.750   4.3146  147.326   1.5496  145.826   1.4794 1.500046 2.142394 
1 1 1   16   16    4 o   77.277   1.1538   59.744   1.7832   59.209   2.5020   60.297   2.5420   76.925   1.6262   77.628   1.6373 -0.7033234 2.307692 
1 1 1   16   16    5 o   99.144   1.0787   98.167   2.1269   96.715   2.8503   99.991   3.1950   98.321   1.4495   99.967   1.5980 -1.646233 2.157473 
1 1 1   16   16    6 f  125.351   1.0131  157.204   2.5397  157.913   3.5877  156.491   3.5957  125.634   1.4278  125.067   1.4375 0.5674286 2.026126 
1 1 1   16   16    7 o   87.249   1.1161   76.132   1.9470   74.581   2.7157   77.772   2.7928   86.335   1.5728   88.162   1.5839 -1.827187 2.232125 
1 1 1   16   16    8 o   37.471   1.8503   14.048   1.3858   13.515   1.9221   14.625   2.0000   36.732   2.6163   38.211   2.6171 -1.479259 3.700563 
1 1 1   16   16    9 o  187.648   1.1562  352.305   4.3339  353.337   6.2897  351.372   5.9803  187.906   1.6736  187.389   1.5957 0.5173950 2.312407 
1 1 1   16   16   10 o  150.847   1.2589  227.969   3.7338  229.022   4.8610  226.453   5.8314  151.284   1.6066  150.410   1.9385 0.8741150 2.517718 
1 1 1   16   16   11 o  146.331   1.0504  214.231   3.0740  211.695   4.3208  216.831   4.3743  145.454   1.4853  147.208   1.4858 -1.754150 2.100862 
1 1 1   16   16   12 o   57.350   1.3024   32.922   1.4939   32.939   2.1070   32.904   2.1183   57.365   1.8365   57.335   1.8473 0.3052521E-01 2.604879 
1 1 1   16   16   13 o  103.621   0.9871  107.528   2.0417  109.069   2.8133  105.813   2.9676  104.408   1.3473  102.834   1.4429 1.574051 1.974115 
1 1 1   16   16   14 o  163.743   1.0871  268.280   3.5598  270.052   5.0773  266.568   4.9925  164.274   1.5454  163.212   1.5294 1.061951 2.174264 
1 1 1   16   16   15 o  166.623   1.1155  277.982   3.7152  273.213   5.3207  282.520   5.1899  165.225   1.6101  168.021   1.5444 -2.796082 2.231091 
1 1 1   16   16   16 o   97.790   0.9762   95.687   1.9093   96.385   2.7032   94.993   2.6971   98.146   1.3771   97.434   1.3841 0.7115402 1.952460 
1 1 1   16   16   17 o   63.725   1.1085   40.583   1.4104   41.629   2.0657   39.669   1.9304   64.492   1.6015   62.958   1.5331 1.534061 2.217038 
1 1 1   16   16   18 o  110.218   0.8895  121.543   1.9606  121.060   2.7541  122.039   2.7916  109.996   1.2519  110.439   1.2639 -0.4434662 1.778932 
1 1 1   16   16   19 o   73.193   1.0020   53.759   1.4537   54.755   1.9407   52.485   2.1943   73.972   1.3117   72.414   1.5151 1.557693 2.004035 
1 1 1   16   16   20 o  133.519   0.9057  178.364   2.4183  176.536   3.3888  180.260   3.4520  132.822   1.2757  134.215   1.2860 -1.393112 1.811393 
1 1 1   16   16   21 o   72.092   0.9415   52.019   1.3546   52.108   1.8565   51.917   1.9807   72.160   1.2864   72.024   1.3751 0.1360703 1.882981 
1 1 1   16   16   22 o   89.294   0.9329   79.810   1.6657   78.868   2.3709   80.729   2.3408   88.772   1.3354   89.815   1.3031 -1.043182 1.865859 
1 1 1   16   16   23 o  113.557   0.8789  129.020   1.9959  126.872   2.7995  131.241   2.8464  112.596   1.2432  114.519   1.2428 -1.922256 1.757841 
1 1 1   16   16   24 o   52.232   1.0602   27.316   1.1073   27.423   1.5519   27.204   1.5804   52.338   1.4826   52.127   1.5159 0.2107010 2.120361 
1 1 1   16   16   25 o  152.236   0.9595  231.992   2.9215  232.462   4.1468  231.530   4.1166  152.389   1.3606  152.084   1.3534 0.3048706 1.919098 
1 1 1   16   16   26 o  110.560   0.8869  122.348   1.9611  122.128   2.7669  122.571   2.7801  110.460   1.2524  110.660   1.2561 -0.1997299 1.773826 
1 1 1   16   16   27 o   53.032   1.0029   28.201   1.0607   28.754   1.4541   27.571   1.5505   53.592   1.3567   52.472   1.4775 1.119732 2.005850 
1 1 1   16   16   28 o   78.561   0.8543   61.778   1.3423   61.293   1.8932   62.267   1.9034   78.251   1.2097   78.871   1.2067 -0.6194458 1.708627 
1 1 1   16   16   29 o   34.207   1.3331   11.404   0.8940   10.189   1.1357   13.384   1.4496   31.883   1.7810   36.531   1.9840 -4.648109 2.666101 
1 1 1   16   16   30 o   63.356   0.8649   40.160   1.0827   40.006   1.4238   40.372   1.6673   63.218   1.1261   63.495   1.3129 -0.2770119 1.729709 
1 1 1   16   16   31 o  130.280   0.9015  169.947   2.3486  168.714   3.2836  171.239   3.3606  129.798   1.2649  130.763   1.2850 -0.9646606 1.803087 
1 1 1   16   16   32 o   8.9927   2.5963   0.2983   0.7299   0.2300   0.9529   0.3952   1.1354   8.4824   3.4901   9.5031   3.8446 -1.020776 5.192503 
1 1 1   16   16   33 o   93.848   0.7837   87.717   1.4586   84.741   1.9271   91.710   2.2318   92.000   1.0473   95.695   1.1661 -3.694740 1.567371 
1 1 1   16   16   34 o   18.007   1.8730   3.2456   0.6684   3.1055   0.8799   3.4367   1.0278   17.558   2.5056   18.455   2.7847 -0.8967438 3.745973 
1 1 1   16   16   35 o   26.501   1.2397   7.0212   0.6532   6.7963   0.8716   7.3095   0.9865   26.023   1.6746   26.979   1.8284 -0.9553890 2.479372 
1 1 1   16   16   36 o   55.953   0.6704   31.360   0.7499   31.806   1.0498   30.895   1.0716   56.361   0.9313   55.545   0.9646 0.8157616 1.340818 
1 1 1   16   16   37 o   46.726   0.7056   21.646   0.6516   20.510   0.8492   23.273   1.0162   45.255   0.9382   48.198   1.0542 -2.943813 1.411240 
1 1 1   16   16   38 o   8.3605   2.1682   0.5678   0.4802   0.7356   0.6412   0.3535   0.7247   8.8525   3.0188   7.8684   3.1129 0.9841332 4.336310 
1 1 1   16   16   39 o   43.500   0.6567   18.897   0.5692   18.299   0.7681   19.626   0.8478   42.741   0.8986   44.259   0.9578 -1.517494 1.313311 
1 1 1   16   16   40 o   49.496   0.6007   24.585   0.5927   25.144   0.8121   23.947   0.8670   50.103   0.8105   48.888   0.8868 1.215225 1.201326 
1 1 1   16   16   41 o   36.918   0.6718   13.625   0.4929   13.328   0.6576   14.005   0.7445   36.465   0.9016   37.371   0.9961 -0.9058342 1.343552 
1 1 1   16   16   42 o   39.986   0.6592   16.025   0.5265   15.906   0.7255   16.159   0.7653   39.830   0.9107   40.141   0.9533 -0.3104477 1.318417 
1 1 1   16   16   43 f   23.597   0.7963   5.5838   0.3694   5.5381   0.4791   5.6507   0.5799   23.488   1.0199   23.706   1.2231 -0.2177620 1.592590 
1 1 1   16   16   44 f   17.223   0.9710   2.9531   0.3284   2.7994   0.4212   3.1913   0.5244   16.670   1.2633   17.775   1.4749 -1.105135 1.941994 
1 1 1   16   16   45 f   7.1319   1.7085   0.4913   0.3157   0.7313   0.3792  -0.0509   0.5700   8.3010   2.2344   5.9628   2.5852 2.338191 3.417006 
1 1 1   16   16   46 o   36.958   0.5096   13.729   0.3723   13.875   0.4920   13.533   0.5696   37.198   0.6613   36.718   0.7756 0.4805603 1.019267 
1 1 1   16   16   47 o   5.4573   1.5464   0.1355   0.2710   0.3287   0.3303  -0.2630   0.4744   6.0418   2.1570   4.8729   2.2166 1.168950 3.092880 
1 1 1   16   16   48 o   23.888   0.6522   5.7833   0.3083   6.0247   0.4124   5.4775   0.4642   24.471   0.8426   23.305   0.9959 1.165833 1.304473 
1 1 1   16   16   49 o   29.365   0.4020   8.6894   0.2302   8.8281   0.2957   8.4762   0.3667   29.675   0.4983   29.055   0.6310 0.6197681 0.8040473 
1 1 1   16   16   50 o   11.751   0.8078   1.3952   0.1861   1.3620   0.2392   1.4461   0.2962   11.593   1.0316   11.910   1.2434 -0.3167677 1.615558 
1 1 1   16   16   51 o   4.1468   1.2379   0.0183   0.1758  -0.0470   0.2324   0.1057   0.2688   3.6996   1.6272   4.5941   1.8659 -0.8944736 2.475721 
1 1 1   16   16   52 o   7.9761   1.0755   0.6949   0.1650   0.8701   0.2264   0.4965   0.2409   9.2089   1.2290   6.7434   1.7654 2.465548 2.151085 
1 1 1   16   16   53 o   15.148   0.4229   2.3140   0.1248   2.3241   0.1596   2.2982   0.2002   15.203   0.5249   15.093   0.6632 0.1098433 0.8457654 
1 1 1   16   16   54 o   8.5159   0.7892   0.7478   0.1344   0.7262   0.1890   0.7699   0.1911   8.3890   1.1264   8.6429   1.1056 -0.2539148 1.578308 
1 1 1   16   16   55 o   30.678   0.1952   9.4400   0.1196   9.5653   0.1657   9.3034   0.1729   30.893   0.2681   30.463   0.2838 0.4301147 0.3904158 
1 1 1   16   16   56 o   6.5779   1.1803   0.5006   0.1569   0.5754   0.2142   0.4138   0.2306   7.1558   1.5406   6.0001   1.7887 1.155744 2.360676 
1 1 1   16   16   57 o   6.7098   1.0930   0.5126   0.1432   0.4773   0.1924   0.5563   0.2144   6.4636   1.5137   6.9561   1.5770 -0.4924955 2.185915 
1 1 1   16   16   58 o   12.102   0.5452   1.5125   0.1310   1.5162   0.1753   1.5079   0.1971   12.142   0.7221   12.061   0.8171 0.8024311E-01 1.090399 
1 1 1   16   16   59 o   4.8043   1.0740   0.2598   0.1189   0.1722   0.1619   0.3623   0.1751   4.0883   1.5054   5.5204   1.5323 -1.432155 2.148027 
1 1 1   16   16   60 o   3.4459   1.0087   0.0772   0.1131   0.0698   0.1537   0.0860   0.1670   3.3589   1.3938   3.5329   1.4585 -0.1740646 2.017392 
1 1 1   16   16   61 o   4.4834   1.0013   0.2468   0.1009   0.2691   0.1407   0.2233   0.1447   4.6783   1.3976   4.2886   1.4341 0.3897061 2.002515 
1 1 1   16   16   62 o   3.5047   0.9445   0.1267   0.0955   0.0580   0.1335   0.1986   0.1366   3.0198   1.2783   3.9895   1.3907 -0.9697452 1.888942 
1 1 1   16   16   63 o   3.4699   0.8876   0.1244   0.0842   0.2128   0.1221   0.0443   0.1162   4.1239   1.3150   2.8159   1.1924 1.308005 1.775141 
1 1 1   16   16   64 o   4.0729   0.8294   0.2017   0.0735   0.1467   0.1051   0.2541   0.1027   3.5347   1.2213   4.6112   1.1224 -1.076485 1.658716 
1 1 1   16   16   65 o   4.2562   0.7544   0.2154   0.0646   0.1834   0.0932   0.2450   0.0896   3.9125   1.1287   4.6000   1.0013 -0.6874623 1.508814 
1 1 1   16   16   66 o   2.9120   0.7428   0.0812   0.0610   0.0056   0.0922   0.1400   0.0814   2.3625   1.0320   3.4615   1.0686 -1.098940 1.485597 
1 1 1   16   16   67 o   3.2797   0.7119   0.1133   0.0560   0.1945   0.0827   0.0445   0.0760   4.0813   1.0155   2.4781   0.9981 1.603171 1.423836 
1 1 1   16   16   68 o   4.0254   0.6892   0.1820   0.0542   0.1559   0.0697   0.2217   0.0861   3.6815   0.9431   4.3693   1.0052 -0.6877651 1.378314 
1 1 1   16   16   69 o   2.6638   0.7280   0.0551   0.0552   0.0250   0.0712   0.1004   0.0874   2.2668   0.9451   3.0608   1.1077 -0.7940586 1.456096 
1 1 1   16   16   70 o   2.5174   0.6693   0.0441   0.0500  -0.0120   0.0691   0.1054   0.0723   1.9691   0.8743   3.0656   1.0137 -1.096502 1.338695 
1 1 1   16   17    0 o   14.340   4.3774   2.9477   1.8141   2.9477   1.8141   2.9477   1.8141   14.340   6.1906   14.340   6.1906 0.000000 0.000000 
1 1 1   16   17    1 o  142.864   1.0617  204.186   3.0137  204.581   4.5301  203.873   4.0365  142.983   1.5842  142.745   1.4139 0.2378387 2.123358 
1 1 1   16   17    2 o  131.509   0.9784  173.006   2.5731  174.730   3.6779  171.352   3.6011  132.150   1.3915  130.867   1.3758 1.282745 1.956867 
1 1 1   16   17    3 o  105.739   1.0999  111.599   2.2957  110.160   3.0043  113.619   3.5590  104.927   1.4316  106.551   1.6701 -1.623581 2.199703 
1 1 1   16   17    4 o  114.600   0.9747  131.404   2.2340  131.597   3.1456  131.209   3.1733  114.685   1.3714  114.516   1.3855 0.1698914 1.949475 
1 1 1   16   17    5 o  164.702   1.0804  271.555   3.5554  274.051   4.9328  268.857   5.1290  165.493   1.4903  163.911   1.5646 1.581238 2.160783 
1 1 1   16   17    6 o  216.667   1.2790  469.682   5.5198  472.150   8.1938  467.632   7.4687  217.179   1.8864  216.155   1.7276 1.023697 2.557992 
1 1 1   16   17    7 o   95.585   0.9798   91.408   1.8729   90.838   2.6296   91.995   2.6682   95.282   1.3799   95.887   1.3913 -0.6041946 1.959575 
1 1 1   16   17    8 o  143.593   0.9894  206.245   2.8409  209.792   4.0653  202.858   3.9717  144.800   1.4038  142.387   1.3947 2.412628 1.978822 
1 1 1   16   17    9 f  103.553   0.9653  107.274   1.9969  106.893   2.7556  107.695   2.8978  103.361   1.3330  103.745   1.3966 -0.3843689 1.930640 
1 1 1   16   17   10 o  126.202   0.9509  159.357   2.4000  160.400   3.3993  158.320   3.3888  126.614   1.3424  125.790   1.3470 0.8239594 1.901723 
1 1 1   16   17   11 o  115.031   0.9361  132.392   2.1536  131.757   3.0342  133.036   3.0573  114.754   1.3221  115.309   1.3257 -0.5553970 1.872265 
1 1 1   16   17   12 f   61.957   1.0875   38.425   1.3464   38.640   1.8682   38.193   1.9421   62.138   1.5033   61.775   1.5719 0.3629684 2.175049 
1 1 1   16   17   13 o   99.086   0.9633   98.252   1.9083   97.890   2.7343   98.596   2.6646   98.907   1.3823   99.265   1.3422 -0.3579254 1.926675 
1 1 1   16   17   14 o  132.681   1.0009  176.198   2.6544  176.996   3.6929  175.345   3.8180  132.994   1.3884  132.368   1.4422 0.6256104 2.001858 
1 1 1   16   17   15 o  115.947   0.9953  134.517   2.3078  137.873   3.2848  131.246   3.2430  117.376   1.3993  114.519   1.4159 2.856705 1.990662 
1 1 1   16   17   16 o   80.624   0.9584   65.058   1.5451   66.542   2.1860   63.575   2.1842   81.544   1.3404   79.704   1.3702 1.840279 1.916786 
1 1 1   16   17   17 f   71.774   0.9965   51.559   1.4304   51.291   2.0244   51.825   2.0214   71.587   1.4139   71.960   1.4045 -0.3725052 1.992970 
1 1 1   16   17   18 o  144.389   0.9786  208.493   2.8243  213.308   4.0784  204.056   3.9150  145.988   1.3968  142.790   1.3709 3.198883 1.957173 
1 1 1   16   17   19 o   52.977   1.2238   28.213   1.2845   28.974   1.7167   27.246   1.9361   53.797   1.5955   52.157   1.8561 1.639755 2.447604 
1 1 1   16   17   20 o   62.239   1.0341   38.790   1.2851   39.020   1.7701   38.534   1.8686   62.436   1.4176   62.043   1.5059 0.3936043 2.068132 
1 1 1   16   17   21 o  131.312   0.8893  172.442   2.3309  170.676   3.1898  174.465   3.4145  130.594   1.2213  132.029   1.2931 -1.435593 1.778633 
1 1 1   16   17   22 o   95.143   0.8042   90.601   1.5300   91.561   2.1507   89.617   2.1771   95.655   1.1242   94.632   1.1503 1.022270 1.608420 
1 1 1   16   17   23 o  114.199   0.8472  130.479   1.9338  129.381   2.6804  131.670   2.7925  113.700   1.1787  114.698   1.2173 -0.9986343 1.694498 
1 1 1   16   17   24 o   68.490   0.9151   47.011   1.2520   49.120   1.7585   44.844   1.7830   70.051   1.2551   66.929   1.3320 3.122498 1.830207 
1 1 1   16   17   25 o   96.583   0.8816   93.091   1.6917   95.788   2.5584   90.996   2.2551   97.817   1.3078   95.348   1.1825 2.468788 1.763133 
1 1 1   16   17   26 o   81.049   0.8138   65.754   1.3187   65.909   1.8432   65.591   1.8876   81.148   1.1357   80.950   1.1659 0.1975784 1.627587 
1 1 1   16   17   27 o   41.381   1.0714   17.176   0.8853   17.678   1.2295   16.637   1.2757   42.011   1.4633   40.751   1.5652 1.260265 2.142715 
1 1 1   16   17   28 o   81.700   0.8756   66.825   1.4272   66.707   1.9508   66.960   2.0935   81.626   1.1950   81.774   1.2800 -0.1475983 1.751142 
1 1 1   16   17   29 o   44.997   1.0727   20.038   0.9525   18.853   1.2349   21.779   1.4967   43.381   1.4233   46.614   1.6054 -3.232876 2.145469 
1 1 1   16   17   30 o   40.860   1.0403   16.695   0.8470   16.326   1.1440   17.142   1.2600   40.365   1.4171   41.355   1.5234 -0.9901428 2.080566 
1 1 1   16   17   31 o   26.405   1.4576   7.0778   0.7615   7.7798   1.0406   6.2684   1.1173   27.840   1.8688   24.969   2.2374 2.870476 2.915208 
1 1 1   16   17   32 o   93.523   0.7259   87.561   1.3577   86.806   1.9046   88.341   1.9360   93.113   1.0227   93.932   1.0305 -0.8187714 1.451859 
1 1 1   16   17   33 o   65.733   0.7173   43.279   0.9419   43.593   1.3039   42.937   1.3620   65.984   0.9880   65.482   1.0400 0.5027466 1.434517 
1 1 1   16   17   34 o   28.713   1.1177   8.3011   0.6397   8.7546   0.8856   7.8063   0.9249   29.541   1.4989   27.885   1.6585 1.655960 2.235487 
1 1 1   16   17   35 o   8.4017   2.2853   0.4724   0.5482   0.6755   0.7200   0.1922   0.8457   8.8630   3.1827   7.9403   3.2804 0.9226961 4.570584 
1 1 1   16   17   36 o   74.453   0.6456   55.328   0.9584   53.280   1.2969   57.791   1.4225   72.943   0.8890   75.962   0.9363 -3.018982 1.291103 
1 1 1   16   17   37 o   17.082   1.4977   2.9749   0.5046   3.1801   0.6755   2.7157   0.7590   17.770   1.9008   16.393   2.3151 1.376637 2.995425 
1 1 1   16   17   38 f   34.692   0.8057   12.146   0.5491   12.488   0.7179   11.663   0.8522   35.296   1.0170   34.089   1.2500 1.207718 1.611454 
1 1 1   16   17   39 o   14.322   1.7107   2.2344   0.4563   2.8046   0.6126   1.5235   0.6840   16.671   1.8374   11.973   2.8861 4.697661 3.421322 
1 1 1   16   17   40 o   27.748   0.7998   7.7677   0.4371   7.9671   0.5747   7.4940   0.6732   28.182   1.0196   27.313   1.2324 0.8690071 1.599504 
1 1 1   16   17   41 o   17.840   1.1013   3.1747   0.3892   2.9798   0.5104   3.4456   0.6017   17.199   1.4838   18.480   1.6278 -1.281647 2.202578 
1 1 1   16   17   42 o   45.887   0.5500   21.001   0.4985   20.451   0.6518   21.777   0.7738   45.174   0.7214   46.599   0.8303 -1.424648 1.099921 
1 1 1   16   17   43 o   11.895   1.4554   1.4856   0.3269   1.5444   0.4187   1.3938   0.5232   12.341   1.6964   11.450   2.3654 0.8907671 2.910803 
1 1 1   16   17   44 o   19.202   0.8167   3.6654   0.3043   3.5206   0.3827   3.9143   0.5016   18.708   1.0228   19.695   1.2735 -0.9867630 1.633360 
1 1 1   16   17   45 o   10.129   1.4854   1.0762   0.2788   1.0421   0.3427   1.1429   0.4795   9.9567   1.7854   10.302   2.3745 -0.3447876 2.970851 
1 1 1   16   17   46 o   21.230   0.6104   4.4672   0.2536   4.2314   0.3228   4.8469   0.4097   20.520   0.7866   21.940   0.9336 -1.419842 1.220805 
1 1 1   16   17   47 o   32.934   0.4190   10.929   0.2725   11.206   0.3605   10.560   0.4162   33.432   0.5391   32.436   0.6415 0.9961777 0.8379971 
1 1 1   16   17   48 o   15.986   0.7066   2.6186   0.2163   2.7146   0.2724   2.4548   0.3559   16.414   0.8297   15.557   1.1439 0.8573961 1.413137 
1 1 1   16   17   49 o   8.5429   1.3535   0.7401   0.2062   0.6745   0.2409   0.9197   0.3987   7.9573   1.5696   9.1285   2.2055 -1.171243 2.706986 
1 1 1   16   17   50 o   9.8052   1.1350   1.0026   0.2165   0.8647   0.2925   1.1697   0.3220   8.9768   1.6913   10.634   1.5139 -1.656677 2.269920 
1 1 1   16   17   51 o   15.009   0.5387   2.3188   0.1562   2.4652   0.2008   2.0940   0.2488   15.643   0.6417   14.374   0.8654 1.268789 1.077352 
1 1 1   16   17   52 o   6.0134   1.2243   0.3947   0.1550   0.4054   0.2120   0.3824   0.2273   6.0900   1.6846   5.9367   1.7770 0.1532784 2.448546 
1 1 1   16   17   53 o   12.888   0.4840   1.6687   0.1210   1.6296   0.1527   1.7348   0.1984   12.705   0.6008   13.072   0.7590 -0.3668098 0.9679563 
1 1 1   16   17   54 o   3.8352   1.0889   0.0815   0.1314   0.1581   0.1803  -0.0052   0.1918   4.2268   1.5823   3.4437   1.4964 0.7830930 2.177803 
1 1 1   16   17   55 o   3.3778   0.9931   0.0217   0.1157  -0.0740   0.1610   0.1241   0.1665   2.8555   1.2970   3.9002   1.5042 -1.044657 1.986148 
1 1 1   16   17   56 o   4.8932   1.0433   0.2471   0.1134   0.1485   0.1465   0.3943   0.1791   3.9253   1.4333   5.8610   1.5166 -1.935789 2.086694 
1 1 1   16   17   57 o   9.9174   0.7098   1.0536   0.1384   1.1926   0.1892   0.8936   0.2030   10.690   0.8848   9.1446   1.1102 1.545599 1.419672 
1 1 1   16   17   58 o   16.058   0.3804   2.6252   0.1212   2.6168   0.1615   2.6362   0.1833   16.047   0.5033   16.069   0.5704 -0.2284431E-01 0.7607104 
1 1 1   16   17   59 o   3.1591   0.9717   0.0184   0.1140   0.0014   0.1534   0.0394   0.1704   3.0054   1.3219   3.3127   1.4247 -0.3073709 1.943485 
1 1 1   16   17   60 o   3.4782   0.9547   0.1039   0.1011   0.1918   0.1406   0.0099   0.1455   4.0321   1.4107   2.9243   1.2868 1.107774 1.909413 
1 1 1   16   17   61 o   7.2736   0.6257   0.5879   0.0891   0.6997   0.1244   0.4702   0.1277   8.0713   0.7708   6.4758   0.9859 1.595527 1.251473 
1 1 1   16   17   62 o   5.9277   0.7241   0.4042   0.0829   0.3698   0.1226   0.4331   0.1124   5.5807   1.1378   6.2747   0.8959 -0.6940236 1.448232 
1 1 1   16   17   63 o   2.9277   0.8364   0.0533   0.0800   0.1333   0.1155  -0.0203   0.1108   3.4405   1.2706   2.4150   1.0882 1.025546 1.672881 
1 1 1   16   17   64 o   6.0971   0.5377   0.3984   0.0655   0.3953   0.0898   0.4019   0.0956   6.0839   0.7378   6.1103   0.7825 -0.2646780E-01 1.075469 
1 1 1   16   17   65 o   2.9545   0.7939   0.0846   0.0648   0.1072   0.0958   0.0657   0.0879   3.1557   1.1584   2.7532   1.0858 0.4024751 1.587729 
1 1 1   16   17   66 o   3.2521   0.7566   0.1212   0.0570   0.1138   0.0839   0.1276   0.0777   3.1816   1.0918   3.3227   1.0477 -0.1411138 1.513133 
1 1 1   16   17   67 o   2.5360   0.7312   0.0443   0.0581   0.0459   0.0768   0.0421   0.0887   2.4965   1.0041   2.5754   1.0632 -0.7889962E-01 1.462435 
1 1 1   16   17   68 o   2.3612   0.6821   0.0349   0.0507   0.0310   0.0671   0.0400   0.0774   2.2703   0.9286   2.4522   0.9992 -0.1819186 1.364133 
1 1 1   16   17   69 o   1.8508   0.6035  -0.0434   0.0521  -0.0412   0.0752  -0.0454   0.0723   1.8825   0.8655   1.8191   0.8412 0.6338370E-01 1.206992 
1 1 1   16   18    0 o   22.400   3.3876   5.6661   1.8841   5.6661   1.8841   5.6661   1.8841   22.400   4.7908   22.400   4.7908 0.000000 0.000000 
1 1 1   16   18    1 f   74.379   1.0107   55.345   1.5029   55.860   2.1578   54.860   2.0945   74.714   1.4441   74.044   1.4143 0.6703949 2.021306 
1 1 1   16   18    2 o   55.416   1.1757   30.733   1.3030   31.190   1.8540   30.287   1.8316   55.822   1.6606   55.009   1.6648 0.8137970 2.351463 
1 1 1   16   18    3 o   30.178   1.9492   9.1273   1.1757   9.0667   1.6310   9.1930   1.6963   30.075   2.7116   30.281   2.8009 -0.2062397 3.898461 
1 1 1   16   18    4 o  137.772   0.9984  190.079   2.7426  191.823   3.7439  188.060   4.0291  138.458   1.3520  137.086   1.4696 1.372421 1.996874 
1 1 1   16   18    5 o  108.275   0.9612  117.304   2.0757  117.380   3.0522  117.238   2.8313  108.306   1.4091  108.245   1.3078 0.6051636E-01 1.922452 
1 1 1   16   18    6 o   51.170   1.2377   26.227   1.2658   27.124   1.7826   25.315   1.7978   52.054   1.7123   50.286   1.7875 1.768368 2.475313 
1 1 1   16   18    7 o   83.121   0.9444   69.038   1.5688   66.574   2.1684   71.743   2.2723   81.568   1.3292   84.674   1.3418 -3.106674 1.888726 
1 1 1   16   18    8 o   39.019   1.4723   15.244   1.1482   15.121   1.5919   15.378   1.6576   38.856   2.0485   39.183   2.1152 -0.3270340 2.944585 
1 1 1   16   18    9 o   20.846   2.7886   4.4971   1.1234   4.7564   1.4927   4.1583   1.7061   21.761   3.4297   19.930   4.3981 1.831165 5.577277 
1 1 1   16   18   10 o   47.346   1.2620   22.506   1.1904   24.765   1.6817   20.237   1.6852   49.737   1.6905   44.955   1.8743 4.782295 2.524068 
1 1 1   16   18   11 o   49.765   1.1971   24.800   1.1908   24.987   1.6600   24.601   1.7091   49.959   1.6614   49.570   1.7239 0.3893051 2.394192 
1 1 1   16   18   12 o   60.015   1.0388   35.982   1.2456   34.557   1.7144   37.575   1.8128   58.760   1.4588   61.270   1.4793 -2.510811 2.077624 
1 1 1   16   18   13 o   95.089   0.9082   90.486   1.7209   90.524   2.3363   90.441   2.5445   95.114   1.2282   95.064   1.3383 0.4952240E-01 1.816455 
1 1 1   16   18   14 o   62.652   0.9844   39.297   1.2327   39.629   1.7166   38.944   1.7712   62.926   1.3640   62.377   1.4197 0.5487022 1.968803 
1 1 1   16   18   15 o   65.052   1.0657   42.287   1.3825   41.450   1.8762   43.282   2.0449   64.351   1.4578   65.753   1.5550 -1.402161 2.131475 
1 1 1   16   18   16 o  101.750   0.8582  103.557   1.7460  105.592   2.5038  101.631   2.4360  102.722   1.2187  100.778   1.2086 1.944725 1.716372 
1 1 1   16   18   17 o   23.101   2.1617   5.3597   0.9983   5.1438   1.4003   5.5828   1.4237   22.627   3.0944   23.576   3.0193 -0.9484425 4.323367 
1 1 1   16   18   18 o  204.542   1.1729  418.950   4.7979  416.032   6.7573  421.917   6.8136  203.824   1.6576  205.260   1.6598 -1.436142 2.345751 
1 1 1   16   18   19 f   32.987   1.6111   10.901   1.0551   10.816   1.4064   11.009   1.5956   32.846   2.1409   33.127   2.4082 -0.2809715 3.222283 
1 1 1   16   18   20 o   75.889   0.9475   57.656   1.4379   57.877   2.0164   57.427   2.0509   76.038   1.3259   75.740   1.3539 0.2979889 1.895029 
1 1 1   16   18   21 o  104.780   0.9346  109.886   1.9578  110.629   2.8109  109.187   2.7283  105.123   1.3369  104.438   1.3062 0.6847687 1.869111 
1 1 1   16   18   22 o   75.675   0.9403   57.332   1.4232   57.611   2.0111   57.053   2.0143   75.859   1.3256   75.490   1.3341 0.3685379 1.880698 
1 1 1   16   18   23 f   77.219   0.9743   59.636   1.4891   60.180   2.2807   59.231   1.9659   77.518   1.4711   76.919   1.2779 0.5992126 1.948630 
1 1 1   16   18   24 o   73.595   0.9512   54.223   1.3995   53.876   1.9474   54.594   2.0126   73.353   1.3274   73.837   1.3629 -0.4845734 1.902496 
1 1 1   16   18   25 o   45.801   1.0944   21.028   1.0019   21.445   1.4028   20.593   1.4315   46.267   1.5160   45.335   1.5788 0.9323959 2.188776 
1 1 1   16   18   26 o   55.864   0.8943   31.257   0.9973   31.356   1.3701   31.144   1.4546   55.961   1.2241   55.766   1.3042 0.1946602 1.788689 
1 1 1   16   18   27 o   29.455   1.3335   8.7085   0.7826   8.7484   1.0630   8.6614   1.1565   29.533   1.7996   29.377   1.9683 0.1558666 2.666997 
1 1 1   16   18   28 o   26.281   1.3807   6.9615   0.7224   7.3245   0.9928   6.5528   1.0532   27.018   1.8372   25.543   2.0617 1.474257 2.761501 
1 1 1   16   18   29 o   16.174   2.1595   2.7153   0.6713   2.5579   0.9108   2.9025   0.9932   15.660   3.0156   16.688   3.0918 -1.028778 4.318937 
1 1 1   16   18   30 o   48.949   0.8065   23.926   0.7876   23.050   1.0696   24.962   1.1639   47.976   1.1147   49.922   1.1657 -1.946053 1.612922 
1 1 1   16   18   31 o   13.501   2.2517   1.9474   0.6314   2.6435   0.8551   1.1130   0.9362   16.187   2.6412   10.815   3.6477 5.372343 4.503491 
1 1 1   16   18   32 o   58.437   0.7114   34.212   0.8310   34.836   1.1657   33.566   1.1850   58.981   0.9882   57.893   1.0235 1.088280 1.422707 
1 1 1   16   18   33 o   66.220   0.7713   43.866   1.0063   43.542   1.3124   44.329   1.5678   65.934   0.9952   66.506   1.1787 -0.5721436 1.542642 
1 1 1   16   18   34 o   67.696   0.6812   45.904   0.9222   46.059   1.2946   45.745   1.3141   67.813   0.9545   67.580   0.9722 0.2334518 1.362478 
1 1 1   16   18   35 o   40.518   0.8377   16.453   0.6782   15.519   0.9481   17.432   0.9706   39.339   1.2050   41.697   1.1639 -2.357708 1.675310 
1 1 1   16   18   36 o   21.122   1.2878   4.5533   0.5339   4.8635   0.7062   4.1395   0.8157   21.990   1.6059   20.253   2.0137 1.736229 2.575601 
1 1 1   16   18   37 o   48.707   0.6587   23.801   0.6379   24.006   0.8595   23.550   0.9519   48.946   0.8780   48.467   0.9820 0.4794464 1.317318 
1 1 1   16   18   38 o   11.197   2.1005   1.3067   0.4655   1.2359   0.5844   1.4297   0.7698   10.792   2.7092   11.602   3.2108 -0.8093424 4.201086 
1 1 1   16   18   39 o   8.6563   2.0209   0.7412   0.4084   0.8426   0.5378   0.6028   0.6278   9.0340   2.7391   8.2787   2.9721 0.7553205 4.041793 
1 1 1   16   18   40 o   24.524   0.8499   6.0091   0.4127   5.7922   0.5420   6.3082   0.6365   24.009   1.1288   25.039   1.2709 -1.030485 1.699859 
1 1 1   16   18   41 o   28.390   0.8370   8.0673   0.4653   8.3309   0.7425   7.8967   0.5972   28.752   1.2913   28.027   1.0653 0.7247715 1.674015 
1 1 1   16   18   42 o   14.148   1.1916   2.0689   0.3268   2.2093   0.4227   1.8603   0.5153   14.785   1.4294   13.511   1.9069 1.273527 2.383131 
1 1 1   16   18   43 o   23.484   0.7069   5.5322   0.3160   5.4942   0.3904   5.6045   0.5382   23.389   0.8345   23.579   1.1412 -0.1895580 1.413781 
1 1 1   16   18   44 o   6.0009   1.6798   0.2224   0.2820   0.2115   0.3403   0.2463   0.5042   5.5403   2.1477   6.4616   2.5834 -0.9212928 3.359559 
1 1 1   16   18   45 o   17.207   0.7587   2.9411   0.2586   2.6463   0.3387   3.3538   0.4007   16.193   1.0457   18.221   1.0994 -2.027838 1.517322 
1 1 1   16   18   46 o   5.0838   1.4437   0.1414   0.2240   0.1947   0.2901   0.0626   0.3527   5.1716   1.9876   4.9960   2.0944 0.1755509 2.887397 
1 1 1   16   18   47 o   44.609   0.3624   19.906   0.3206   19.544   0.4250   20.385   0.4885   44.148   0.4813   45.071   0.5419 -0.9234161 0.7247550 
1 1 1   16   18   48 o   10.912   0.9271   1.2210   0.1932   1.2259   0.2404   1.2120   0.3245   10.981   1.0947   10.842   1.4966 0.1392403 1.854214 
1 1 1   16   18   49 o   15.069   0.6068   2.3469   0.1750   2.4888   0.2218   2.1129   0.2848   15.714   0.7056   14.424   0.9873 1.289427 1.213544 
1 1 1   16   18   50 o   19.286   0.4652   3.8567   0.1701   4.1298   0.2139   3.3870   0.2805   20.269   0.5276   18.303   0.7663 1.965733 0.9303877 
1 1 1   16   18   51 o   16.762   0.4911   2.8753   0.1539   2.9445   0.1883   2.7360   0.2672   17.103   0.5504   16.422   0.8135 0.6808376 0.9822243 
1 1 1   16   18   52 o   14.939   0.6007   2.2782   0.1790   2.2645   0.2625   2.2902   0.2447   14.886   0.8816   14.993   0.8161 -0.1073818 1.201333 
1 1 1   16   18   53 o   6.5318   1.0162   0.4718   0.1286   0.4747   0.1726   0.4681   0.1927   6.5837   1.3571   6.4798   1.5129 0.1039257 2.032425 
1 1 1   16   18   54 o   8.0831   0.7361   0.6815   0.1186   0.6744   0.1613   0.6899   0.1751   8.0496   1.0019   8.1166   1.0786 -0.6691647E-01 1.472149 
1 1 1   16   18   55 o   7.3279   0.7267   0.5627   0.1061   0.5441   0.1429   0.5856   0.1584   7.2059   0.9915   7.4500   1.0628 -0.2441411 1.453474 
1 1 1   16   18   56 o   13.597   0.3522   1.9902   0.0696   2.0486   0.0764   1.7069   0.1682   14.284   0.2675   12.909   0.6516 1.374705 0.7043719 
1 1 1   16   18   57 o   2.9560   0.8935   0.0046   0.0995   0.0862   0.1275  -0.1230   0.1594   3.3102   1.3068   2.6018   1.2190 0.7084720 1.787084 
1 1 1   16   18   58 o   7.3174   0.5318   0.4394   0.0436   0.4178   0.0452   0.7270   0.1647   6.4318   0.3516   8.2031   1.0038 -1.771313 1.063606 
1 1 1   16   18   59 o   3.1530   0.9235   0.0486   0.1006   0.1404   0.1424  -0.0429   0.1422   3.6484   1.3954   2.6576   1.2102 0.9908209 1.847078 
1 1 1   16   18   60 o   5.9330   0.7965   0.4132   0.0924   0.4453   0.1295   0.3799   0.1319   6.2691   1.0328   5.5968   1.2128 0.6723928 1.592985 
1 1 1   16   18   61 o   5.1852   0.8156   0.3225   0.0824   0.3308   0.1136   0.3132   0.1196   5.2897   1.1094   5.0806   1.1959 0.2090569 1.631227 
1 1 1   16   18   62 o   3.4079   0.8680   0.1174   0.0816   0.0316   0.1136   0.2086   0.1171   2.7196   1.1662   4.0962   1.2859 -1.376545 1.735948 
1 1 1   16   18   63 o   2.7948   0.7821   0.0568   0.0684   0.1137   0.0959  -0.0023   0.0976   3.2153   1.1607   2.3744   1.0485 0.8408976 1.564190 
1 1 1   16   18   64 o   2.7211   0.7697   0.0455   0.0677  -0.0203   0.0959   0.1107   0.0955   2.2552   1.0144   3.1871   1.1579 -0.9319518 1.539370 
1 1 1   16   18   65 o   4.1929   0.6582   0.2037   0.0539   0.1693   0.0792   0.2334   0.0735   3.8042   1.0196   4.5816   0.8328 -0.7773776 1.316481 
1 1 1   16   18   66 o   5.1276   0.4454   0.2760   0.0456   0.2754   0.0668   0.2765   0.0623   5.1131   0.6531   5.1420   0.6058 -0.2884293E-01 0.8908103 
1 1 1   16   18   67 o   2.2670   0.6771   0.0132   0.0544   0.0508   0.0761  -0.0261   0.0777   2.5336   1.0068   2.0004   0.9057 0.5331867 1.354245 
1 1 1   16   18   68 o   2.8733   0.6885   0.0894   0.0472   0.0781   0.0651   0.1020   0.0687   2.7277   0.9590   3.0188   0.9882 -0.2911959 1.377039 
1 1 1   16   19    0 o   83.862   0.9839   70.414   2.3322   70.414   2.3322   70.414   2.3322   83.862   1.3914   83.862   1.3914 0.000000 0.000000 
1 1 1   16   19    1 o   39.864   1.3971   15.916   1.1137   15.841   1.5573   15.993   1.5933   39.770   1.9579   39.959   1.9936 -0.1895409 2.794289 
1 1 1   16   19    2 o   35.651   1.5353   12.737   1.0944   12.398   1.5487   13.076   1.5466   35.175   2.2014   36.127   2.1405 -0.9517288 3.070524 
1 1 1   16   19    3 f  143.987   0.9860  207.393   2.8269  206.461   3.8176  208.524   4.2061  143.635   1.3289  144.340   1.4570 -0.7051392 1.972050 
1 1 1   16   19    4 o  100.384   0.9127  100.905   1.8312   98.180   2.6122  103.537   2.5678   99.050   1.3186  101.719   1.2622 -2.669540 1.825366 
1 1 1   16   19    5 f   92.466   0.8887   85.546   1.6433   87.475   2.3370   83.660   2.3112   93.497   1.2498   91.435   1.2638 2.062218 1.777435 
1 1 1   16   19    6 o   75.088   0.9320   56.416   1.3992   56.104   1.9530   56.744   2.0057   74.875   1.3042   75.300   1.3318 -0.4250183 1.864011 
1 1 1   16   19    7 o   91.259   0.8861   83.340   1.6172   83.332   2.2751   83.348   2.2992   91.255   1.2466   91.264   1.2597 -0.8415222E-02 1.772202 
1 1 1   16   19    8 o   10.228   3.0417   0.1358   1.0532   0.3054   1.4002  -0.0853   1.5985   10.242   4.2253   10.213   4.3765 0.2938557E-01 6.083305 
1 1 1   16   19    9 o   62.821   0.9899   39.524   1.2429   41.139   1.7534   37.893   1.7620   64.113   1.3674   61.529   1.4318 2.584515 1.979892 
1 1 1   16   19   10 o  138.113   0.9127  190.714   2.5194  186.210   3.4849  195.644   3.6465  136.408   1.2774  139.818   1.3040 -3.410477 1.825415 
1 1 1   16   19   11 o   64.433   0.9520   41.557   1.2267   41.992   1.7253   41.112   1.7444   64.775   1.3318   64.091   1.3609 0.6839752 1.904081 
1 1 1   16   19   12 o  141.839   0.9146  201.344   2.5944  200.959   3.6601  201.732   3.6780  141.703   1.2915  141.975   1.2953 -0.2719269 1.829123 
1 1 1   16   19   13 o   47.487   1.1206   22.569   1.0640   21.933   1.4889   23.234   1.5211   46.803   1.5906   48.171   1.5788 -1.368450 2.241102 
1 1 1   16   19   14 o   91.331   0.8488   83.398   1.5495   85.705   2.2388   81.277   2.1467   92.542   1.2096   90.120   1.1910 2.421669 1.697547 
1 1 1   16   19   15 o  120.558   0.8505  145.383   2.0498  143.053   2.8498  147.882   2.9505  119.558   1.1918  121.557   1.2136 -1.999298 1.700969 
1 1 1   16   19   16 o  141.647   0.9947  200.952   2.8156  198.587   4.0498  203.165   3.9172  140.837   1.4378  142.458   1.3749 -1.621155 1.989342 
1 1 1   16   19   17 o   90.357   0.9630   81.709   1.7106   81.598   2.2226   81.871   2.6792   90.290   1.2308   90.423   1.4815 -0.1326828 1.926039 
1 1 1   16   19   18 o   71.715   0.8904   51.485   1.2769   51.697   1.7943   51.268   1.8176   71.865   1.2484   71.566   1.2699 0.2999344 1.780731 
1 1 1   16   19   19 o   59.117   1.0148   35.138   1.1884   36.116   1.5879   33.892   1.7917   60.062   1.3219   58.171   1.5400 1.891247 2.029539 
1 1 1   16   19   20 o   50.450   1.0441   25.606   1.0484   27.104   1.4421   23.927   1.5268   52.027   1.3859   48.873   1.5620 3.153351 2.088195 
1 1 1   16   19   21 o   34.739   1.4442   12.087   1.0026   11.503   1.3886   12.723   1.4492   33.863   2.0503   35.614   2.0346 -1.751011 2.888447 
1 1 1   16   19   22 o   54.952   1.0565   30.228   1.1589   32.904   1.6642   27.708   1.6147   57.315   1.4518   52.590   1.5352 4.725388 2.112934 
1 1 1   16   19   23 o   31.038   1.4727   9.6678   0.9136   9.6468   1.2679   9.6905   1.3175   31.005   2.0447   31.071   2.1202 -0.6610298E-01 2.945468 
1 1 1   16   19   24 o   14.104   2.6731   2.1232   0.7853   2.6011   1.0480   1.5114   1.1858   15.741   3.4245   12.466   4.1054 3.274982 5.346158 
1 1 1   16   19   25 o   72.584   0.8557   52.789   1.2413   53.643   1.7307   51.884   1.7813   73.191   1.1823   71.976   1.2374 1.215019 1.711457 
1 1 1   16   19   26 o   34.658   1.2138   12.043   0.8405   12.807   1.2033   11.315   1.1745   35.733   1.6838   33.584   1.7487 2.149021 2.427526 
1 1 1   16   19   27 o   61.498   0.8284   37.880   1.0188   37.745   1.4502   38.011   1.4315   61.389   1.1811   61.606   1.1618 -0.2174110 1.656785 
1 1 1   16   19   28 o   84.846   0.7554   72.076   1.2807   72.355   1.8528   71.820   1.7724   85.001   1.0898   84.691   1.0464 0.3102112 1.510852 
1 1 1   16   19   29 o   90.961   0.7078   82.858   1.2874   83.529   1.8097   82.170   1.8318   91.335   0.9907   90.587   1.0111 0.7482452 1.415531 
1 1 1   16   19   30 o   37.888   0.9007   14.321   0.6803   13.587   0.9182   15.216   1.0130   36.818   1.2469   38.959   1.3002 -2.140968 1.801467 
1 1 1   16   19   31 o   62.043   0.6765   38.529   0.8376   38.219   1.1457   38.884   1.2278   61.778   0.9272   62.308   0.9853 -0.5297852 1.352963 
1 1 1   16   19   32 o   35.063   0.8842   12.319   0.6155   12.253   0.8212   12.403   0.9298   34.962   1.1744   35.164   1.3220 -0.2021751 1.768358 
1 1 1   16   19   33 o   7.4917   2.1735   0.1934   0.5165   0.1351   0.6808   0.2725   0.7927   7.0743   2.9342   7.9091   3.2072 -0.8347878 4.346912 
1 1 1   16   19   34 o   54.578   0.6347   29.829   0.6909   29.674   0.9417   30.008   1.0167   54.428   0.8651   54.727   0.9289 -0.2985382 1.269336 
1 1 1   16   19   35 o   27.637   0.9555   7.6858   0.5273   7.9485   0.7337   7.4053   0.7583   28.131   1.3041   27.144   1.3968 0.9870529 1.910919 
1 1 1   16   19   36 o   23.311   0.9627   5.4391   0.4447   5.2934   0.5867   5.6357   0.6817   22.953   1.2780   23.669   1.4401 -0.7154140 1.925412 
1 1 1   16   19   37 o   11.247   1.9085   1.3051   0.4220   1.0593   0.5508   1.6546   0.6566   10.007   2.6925   12.486   2.7056 -2.478745 3.817061 
1 1 1   16   19   38 o   24.591   0.8833   6.1387   0.4294   6.5592   0.5782   5.6216   0.6412   25.552   1.1315   23.631   1.3567 1.920635 1.766547 
1 1 1   16   19   39 o   37.758   0.6396   14.374   0.4763   14.729   0.6281   13.894   0.7306   38.321   0.8196   37.195   0.9821 1.125835 1.279132 
1 1 1   16   19   40 o   19.787   1.1864   3.8823   0.4513   4.2899   0.7659   3.6655   0.5587   20.532   1.8651   19.042   1.4669 1.490065 2.372845 
1 1 1   16   19   41 o   9.5338   1.6244   1.0032   0.3249   1.3385   0.4282   0.5484   0.4987   11.454   1.8694   7.6140   2.6572 3.839673 3.248862 
1 1 1   16   19   42 o   12.359   1.3216   1.6432   0.3041   1.8582   0.3958   1.3337   0.4750   13.532   1.4627   11.185   2.2016 2.346384 2.643153 
1 1 1   16   19   43 o   20.354   0.8839   4.5335   0.3110   4.9616   0.3691   3.4868   0.5772   22.214   0.8308   18.495   1.5603 3.719046 1.767727 
1 1 1   16   19   44 o   16.803   0.7761   2.8943   0.2542   3.0610   0.3308   2.6538   0.3974   17.425   0.9492   16.181   1.2281 1.244429 1.552145 
1 1 1   16   19   45 o   20.937   0.5816   4.4990   0.2365   4.8291   0.3073   4.0191   0.3705   21.917   0.7010   19.956   0.9282 1.961691 1.163168 
1 1 1   16   19   46 o   14.938   0.6901   2.1669   0.1996   1.9196   0.2474   2.6270   0.3375   13.783   0.8976   16.094   1.0485 -2.310782 1.380263 
1 1 1   16   19   47 f   15.218   0.6920   2.3545   0.2008   2.3694   0.2496   2.3272   0.3382   15.319   0.8146   15.117   1.1187 0.2012691 1.383909 
1 1 1   16   19   48 o   4.6483   1.2730   0.1550   0.1721   0.2277   0.2227   0.0474   0.2710   4.9531   1.7711   4.3435   1.8291 0.6096387 2.546054 
1 1 1   16   19   49 o   9.0335   0.8728   0.8196   0.1550   0.7323   0.1983   0.9568   0.2486   8.4429   1.1741   9.6241   1.2916 -1.181184 1.745523 
1 1 1   16   19   50 o   11.103   0.6763   1.2643   0.1449   1.2773   0.1831   1.2424   0.2371   11.212   0.8163   10.994   1.0784 0.2181511 1.352504 
1 1 1   16   19   51 o   7.4256   0.9723   0.5952   0.1383   0.6085   0.1793   0.5757   0.2172   7.6434   1.1727   7.2079   1.5512 0.4355807 1.944618 
1 1 1   16   19   52 o   5.2451   1.1797   0.2908   0.1363   0.2417   0.1728   0.3718   0.2219   4.7562   1.5673   5.7339   1.7636 -0.9777184 2.359386 
1 1 1   16   19   53 o   4.3037   1.2048   0.1470   0.1549   0.1093   0.2253   0.1807   0.2134   4.1510   1.7008   4.4564   1.7069 -0.3053417 2.409574 
1 1 1   16   19   54 o   7.1617   0.9651   0.5647   0.1303   0.6255   0.2113   0.5275   0.1655   7.4113   1.4776   6.9120   1.2421 0.4993162 1.930277 
1 1 1   16   19   55 o   5.7232   0.9029   0.3634   0.1008   0.2892   0.1341   0.4599   0.1528   5.0321   1.3172   6.4143   1.2353 -1.382189 1.805842 
1 1 1   16   19   56 o   14.203   0.2239   2.0675   0.0603   2.1547   0.0752   1.9108   0.1009   14.646   0.2569   13.760   0.3667 0.8857574 0.4477374 
1 1 1   16   19   57 o   7.5743   0.5351   0.5805   0.0785   0.5232   0.0977   0.6852   0.1320   7.0941   0.6884   8.0544   0.8195 -0.9603310 1.070247 
1 1 1   16   19   58 o   5.2217   0.6897   0.3544   0.0625   0.4316   0.0757   0.1898   0.1105   6.4532   0.5865   3.9901   1.2485 2.463044 1.379354 
1 1 1   16   19   59 o   3.6993   0.9594   0.1556   0.0967   0.0851   0.1374   0.2248   0.1361   3.1987   1.3219   4.2000   1.3909 -1.001347 1.918864 
1 1 1   16   19   60 o   4.0576   0.9031   0.2038   0.0817   0.1945   0.1144   0.2135   0.1168   3.9721   1.2739   4.1431   1.2804 -0.1710570 1.806169 
1 1 1   16   19   61 o   3.1297   0.8473   0.0996   0.0742   0.0968   0.1067   0.1023   0.1034   3.1148   1.2038   3.1446   1.1928 -0.2976608E-01 1.694625 
1 1 1   16   19   62 o   4.0740   0.7653   0.1975   0.0635   0.2084   0.0877   0.1854   0.0922   4.2106   1.0454   3.9373   1.1180 0.2732732 1.530669 
1 1 1   16   19   63 o   2.8570   0.7656   0.0791   0.0603   0.0934   0.0862   0.0654   0.0844   2.9893   1.0985   2.7247   1.0666 0.2645400 1.531145 
1 1 1   16   19   64 o   4.1397   0.6771   0.1946   0.0550   0.2357   0.0823   0.1614   0.0739   4.5484   0.9363   3.7310   0.9785 0.8174162 1.354299 
1 1 1   16   19   65 o   5.5987   0.4192   0.3275   0.0468   0.3232   0.0689   0.3312   0.0637   5.5532   0.6201   5.6442   0.5643 -0.9096718E-01 0.8383695 
1 1 1   16   19   66 o   2.8325   0.6755   0.0833   0.0462   0.1176   0.0689   0.0554   0.0622   3.2055   0.9825   2.4595   0.9274 0.7460337 1.351068 
1 1 1   16   19   67 o   2.9995   0.7143   0.0968   0.0510   0.0732   0.0686   0.1260   0.0764   2.6948   0.9807   3.3043   1.0388 -0.6095359 1.428581 
1 1 1   16   20    0 o   47.503   1.2453   22.675   1.6682   22.675   1.6682   22.675   1.6682   47.503   1.7612   47.503   1.7612 0.000000 0.000000 
1 1 1   16   20    1 o   50.674   1.1974   25.656   1.2106   24.934   1.6456   26.507   1.7871   49.901   1.6489   51.447   1.7369 -1.546322 2.394898 
1 1 1   16   20    2 o   68.713   0.9345   47.184   1.2818   48.356   1.8809   46.167   1.7515   69.507   1.3530   67.919   1.2894 1.588326 1.869047 
1 1 1   16   20    3 o   37.169   1.4415   13.837   1.0699   12.806   1.4944   14.921   1.5325   35.748   2.0903   38.591   1.9856 -2.842991 2.883004 
1 1 1   16   20    4 o   61.767   1.0052   38.220   1.2396   37.639   1.7992   38.745   1.7101   61.318   1.4671   62.216   1.3744 -0.8980827 2.010316 
1 1 1   16   20    5 o   96.192   0.8665   92.613   1.6667   91.647   2.3710   93.557   2.3433   95.696   1.2388   96.689   1.2118 -0.9934464 1.732938 
1 1 1   16   20    6 o   68.828   0.9355   47.435   1.2872   46.002   1.8259   48.850   1.8148   67.793   1.3466   69.863   1.2988 -2.069572 1.870939 
1 1 1   16   20    7 o   25.241   2.0839   6.4963   1.0354   7.5219   1.4303   5.3674   1.5007   27.377   2.6122   23.104   3.2476 4.273201 4.167843 
1 1 1   16   20    8 o   43.178   1.2275   18.648   1.0593   19.404   1.5332   17.957   1.4651   44.014   1.7418   42.342   1.7301 1.672043 2.454993 
1 1 1   16   20    9 o   54.630   1.0771   29.893   1.1761   29.517   1.6859   30.249   1.6416   54.294   1.5526   54.966   1.4933 -0.6718178 2.154176 
1 1 1   16   20   10 o   65.755   0.9185   43.280   1.2078   43.207   1.7182   43.352   1.6981   65.700   1.3076   65.811   1.2901 -0.1110153 1.836906 
1 1 1   16   20   11 o   17.602   2.7849   3.2369   0.9567   3.6323   1.3907   2.8818   1.3181   18.636   3.8611   16.568   4.0142 2.067513 5.569782 
1 1 1   16   20   12 o  103.690   0.9017  107.391   1.8631  110.207   2.7712  105.068   2.5167  104.924   1.3206  102.456   1.2282 2.468193 1.803420 
1 1 1   16   20   13 o   83.658   0.9720   70.050   1.6163   70.234   2.4256   69.904   2.1676   83.751   1.4481   83.565   1.2970 0.1861267 1.943992 
1 1 1   16   20   14 o   48.224   1.2319   23.148   1.1815   24.693   1.7876   21.950   1.5744   49.640   1.8006   46.808   1.6818 2.832424 2.463850 
1 1 1   16   20   15 o   74.743   0.9242   55.929   1.3816   55.945   1.9506   55.913   1.9572   74.754   1.3046   74.732   1.3095 0.2173615E-01 1.848449 
1 1 1   16   20   16 o   65.811   0.9950   43.357   1.3094   42.676   1.8305   44.070   1.8739   65.283   1.4020   66.340   1.4123 -1.056892 1.990023 
1 1 1   16   20   17 o   35.111   1.4217   12.388   0.9941   12.640   1.3528   12.092   1.4656   35.506   1.9051   34.717   2.1108 0.7887611 2.843333 
1 1 1   16   20   18 o   49.881   1.0849   24.961   1.0799   25.517   1.4884   24.342   1.5692   50.472   1.4745   49.290   1.5918 1.182159 2.169770 
1 1 1   16   20   19 o  180.038   1.2318  323.968   4.3770  319.097   5.7236  330.830   6.7929  178.447   1.6037  181.630   1.8700 -3.183167 2.463506 
1 1 1   16   20   20 f   51.580   0.9090   26.667   0.9366   27.268   1.3032   26.025   1.3471   52.184   1.2486   50.977   1.3213 1.207256 1.817977 
1 1 1   16   20   21 o   96.946   0.7529   94.056   1.4587   93.423   2.0213   94.744   2.1073   96.607   1.0461   97.284   1.0831 -0.6771317 1.505798 
1 1 1   16   20   22 o   38.289   1.0721   14.752   0.8177   15.715   1.1332   13.706   1.1810   39.603   1.4307   36.976   1.5970 2.626797 2.144135 
1 1 1   16   20   23 o   89.431   0.7403   80.077   1.3240   80.504   1.8622   79.641   1.8829   89.673   1.0383   89.190   1.0555 0.4833984 1.480645 
1 1 1   16   20   24 o   67.050   0.7920   45.013   1.0620   44.522   1.4901   45.521   1.5140   66.678   1.1173   67.421   1.1228 -0.7432404 1.584042 
1 1 1   16   20   25 o   38.102   1.0463   14.569   0.7966   15.076   1.1168   14.043   1.1365   38.781   1.4398   37.424   1.5185 1.356934 2.092583 
1 1 1   16   20   26 o   28.986   1.2643   8.3889   0.7297   7.3540   0.9954   9.5911   1.0728   27.061   1.8392   30.911   1.7353 -3.850199 2.528647 
1 1 1   16   20   27 o   72.193   0.7345   52.196   1.0605   52.451   1.5000   51.942   1.4996   72.369   1.0364   72.016   1.0412 0.3527756 1.469050 
1 1 1   16   20   28 o   12.269   2.4485   1.6077   0.6339   1.8770   0.8188   1.2046   1.0017   13.338   3.1214   11.200   3.7731 2.137672 4.896926 
1 1 1   16   20   29 o   45.873   0.8366   21.095   0.7672   21.860   1.0882   20.339   1.0819   46.702   1.1650   45.045   1.2009 1.656841 1.673195 
1 1 1   16   20   30 o   26.826   1.1889   7.2513   0.6362   7.6221   0.8846   6.8539   0.9158   27.545   1.6058   26.108   1.7538 1.436441 2.377866 
1 1 1   16   20   31 o   56.875   0.7005   32.395   0.7965   31.835   1.1091   32.992   1.1447   56.368   0.9838   57.382   0.9974 -1.013599 1.400963 
1 1 1   16   20   32 o   9.3557   2.2246   0.8249   0.4922   0.6721   0.6611   1.0150   0.7373   8.6514   3.0555   10.060   3.2341 -1.408700 4.449198 
1 1 1   16   20   33 o   8.2049   2.1234   0.5514   0.4646   0.7570   0.6197   0.2876   0.7021   8.8499   2.9677   7.5598   3.0377 1.290044 4.246784 
1 1 1   16   20   34 o   69.919   0.5653   48.975   0.7902   48.914   1.1017   49.040   1.1341   69.876   0.7883   69.962   0.8105 -0.8585358E-01 1.130688 
1 1 1   16   20   35 o   14.478   1.5031   2.1947   0.4155   2.4481   0.5578   1.8789   0.6228   15.568   1.7914   13.388   2.4142 2.180433 3.006271 
1 1 1   16   20   36 f   8.5591   2.0167   0.7187   0.4044   0.7318   0.5600   0.7044   0.5846   8.5873   2.8213   8.5309   2.8824 0.5632591E-01 4.033369 
1 1 1   16   20   37 o   38.441   0.5809   14.791   0.4448   14.510   0.5997   15.135   0.6630   38.040   0.7883   38.843   0.8535 -0.8025856 1.161816 
1 1 1   16   20   38 o   47.017   0.5130   22.190   0.4817   22.808   0.6702   21.530   0.6929   47.699   0.7025   46.336   0.7477 1.362732 1.025971 
1 1 1   16   20   39 o   16.949   0.9688   2.8951   0.3236   2.8568   0.4220   2.9497   0.5043   16.828   1.2539   17.071   1.4771 -0.2427483 1.937518 
1 1 1   16   20   40 o   15.517   0.9987   2.4337   0.3083   2.3833   0.4134   2.4968   0.4627   15.346   1.3471   15.688   1.4747 -0.3426037 1.997305 
1 1 1   16   20   41 o   14.917   1.0163   2.2930   0.2955   2.4291   0.3846   2.0969   0.4616   15.495   1.2412   14.339   1.6096 1.155559 2.032579 
1 1 1   16   20   42 f   8.0493   1.5019   0.7320   0.2728   1.0756   0.3532   0.2237   0.4296   10.084   1.8177   6.0150   2.3913 4.068738 3.003747 
1 1 1   16   20   43 o   18.928   0.7114   3.6347   0.2631   3.6959   0.3396   3.5427   0.4164   19.150   0.8866   18.707   1.1129 0.4430161 1.422864 
1 1 1   16   20   44 o   10.796   1.1603   1.2680   0.2308   1.4175   0.2956   1.0351   0.3691   11.794   1.2533   9.7972   1.9531 1.996829 2.320623 
1 1 1   16   20   45 o   26.067   0.4726   6.7852   0.2352   6.6655   0.2908   7.0115   0.3999   25.761   0.5645   26.374   0.7581 -0.6135139 0.9451822 
1 1 1   16   20   46 o   13.562   0.7300   1.8370   0.1932   1.7267   0.2445   2.0203   0.3152   13.050   0.9369   14.075   1.1197 -1.024647 1.459976 
1 1 1   16   20   47 o   11.937   0.7778   1.4900   0.1764   1.5757   0.2217   1.3419   0.2913   12.462   0.8893   11.413   1.2763 1.048538 1.555588 
1 1 1   16   20   48 o   17.508   0.4806   3.1006   0.1601   3.1125   0.1984   3.0782   0.2713   17.583   0.5641   17.433   0.7782 0.1500454 0.9611422 
1 1 1   16   20   49 o   15.160   0.5402   2.3845   0.1516   2.4758   0.1846   2.1958   0.2655   15.662   0.5893   14.658   0.9056 1.004107 1.080423 
1 1 1   16   20   50 o   8.4883   0.9522   0.8232   0.1439   0.9376   0.1799   0.6204   0.2395   9.5473   0.9423   7.4293   1.6549 2.118029 1.904364 
1 1 1   16   20   51 o   9.2477   0.7662   0.9643   0.1277   1.1146   0.1591   0.6922   0.2141   10.443   0.7619   8.0528   1.3296 2.389798 1.532415 
1 1 1   16   20   52 o   4.9354   1.0578   0.2811   0.1203   0.3664   0.1547   0.1503   0.1915   5.7077   1.3704   4.1632   1.6117 1.544513 2.115534 
1 1 1   16   20   53 o   3.2956   1.0167  -0.0045   0.1240  -0.0431   0.1594   0.0550   0.1976   2.9249   1.3119   3.6662   1.5536 -0.7412508 2.033455 
1 1 1   16   20   54 o   18.629   0.2463   3.6019   0.0832   3.7628   0.0999   3.2384   0.1502   19.358   0.2581   17.899   0.4196 1.459570 0.4926244 
1 1 1   16   20   55 o   7.0367   0.9474   0.5761   0.1281   0.4990   0.1949   0.6347   0.1699   6.4370   1.5337   7.6365   1.1125 -1.199487 1.894712 
1 1 1   16   20   56 o   8.5098   0.4831   0.7638   0.0768   0.7832   0.0942   0.7252   0.1328   8.7376   0.5392   8.2821   0.8017 0.4555454 0.9661464 
1 1 1   16   20   57 o   3.0332   0.9143   0.0495   0.0945   0.0576   0.1580   0.0450   0.1178   3.2066   1.3751   2.8598   1.2052 0.3468564 1.828541 
1 1 1   16   20   58 o   4.6153   0.8778   0.2602   0.0823   0.2895   0.1251   0.2379   0.1093   4.8208   1.2769   4.4098   1.2050 0.4109726 1.755692 
1 1 1   16   20   59 o   5.4326   0.6560   0.3169   0.0684   0.4167   0.1099   0.2537   0.0874   6.1569   0.8925   4.7082   0.9617 1.448674 1.312065 
1 1 1   16   20   60 o   4.1666   0.6785   0.1860   0.0268   0.1850   0.0274   0.2055   0.1223   4.2739   0.3207   4.0593   1.3185 0.2145891 1.356977 
1 1 1   16   20   61 o   3.2780   0.8106   0.1041   0.0744  -0.0000   0.1067   0.2023   0.1037   2.4796   1.0955   4.0763   1.1950 -1.596658 1.621177 
1 1 1   16   20   62 o   2.3309   0.7231  -0.0059   0.0662  -0.0471   0.0941   0.0345   0.0932   2.1013   0.9671   2.5606   1.0752 -0.4592862 1.446143 
1 1 1   16   20   63 o   2.1773   0.6868  -0.0288   0.0635   0.0295   0.0879  -0.0926   0.0920   2.4754   1.0420   1.8792   0.8951 0.5961117 1.373687 
1 1 1   16   20   64 o   2.4138   0.7017   0.0309   0.0565  -0.0108   0.0850   0.0638   0.0756   2.1818   0.9690   2.6459   1.0152 -0.4641051 1.403414 
1 1 1   16   20   65 o   5.6528   0.3941   0.3337   0.0440   0.3196   0.0670   0.3443   0.0583   5.5286   0.6057   5.7770   0.5044 -0.2483559 0.7881915 
1 1 1   16   20   66 o   2.9893   0.6782   0.0986   0.0464   0.1219   0.0674   0.0776   0.0641   3.2618   0.9661   2.7168   0.9520 0.5449982 1.356324 
1 1 1   16   21    0 o   78.772   0.9505   62.139   2.1164   62.139   2.1164   62.139   2.1164   78.772   1.3443   78.772   1.3443 0.000000 0.000000 
1 1 1   16   21    1 o   37.575   1.4703   14.148   1.1042   14.356   1.5958   13.957   1.5295   37.839   2.1087   37.311   2.0496 0.5278282 2.940669 
1 1 1   16   21    2 o   46.714   1.3410   21.613   1.2351   20.437   1.5989   23.352   1.9449   45.164   1.7702   48.265   2.0148 -3.101086 2.681952 
1 1 1   16   21    3 f   64.095   1.0452   41.001   1.3376   43.565   1.9624   38.777   1.8280   65.959   1.4876   62.230   1.4687 3.728931 2.090479 
1 1 1   16   21    4 o   75.246   0.9615   56.689   1.4468   57.188   2.0382   56.181   2.0541   75.581   1.3484   74.911   1.3711 0.6698380 1.922981 
1 1 1   16   21    5 o   43.189   1.3145   18.668   1.1343   18.167   1.5620   19.226   1.6498   42.578   1.8343   43.800   1.8833 -1.221188 2.628977 
1 1 1   16   21    6 o   31.900   1.6469   10.211   1.0505   9.9323   1.4802   10.493   1.4910   31.461   2.3525   32.339   2.3053 -0.8778515 3.293721 
1 1 1   16   21    7 o   37.073   1.4651   13.835   1.0802   13.214   1.5940   14.362   1.4688   36.295   2.1959   37.851   1.9402 -1.556030 2.930266 
1 1 1   16   21    8 o   82.729   0.9362   68.505   1.5463   68.777   2.2562   68.264   2.1234   82.882   1.3611   82.577   1.2857 0.3040009 1.872320 
1 1 1   16   21    9 o   38.953   1.4784   15.235   1.1499   14.878   1.6634   15.561   1.5914   38.512   2.1595   39.394   2.0198 -0.8815041 2.956881 
1 1 1   16   21   10 o   56.142   1.1160   31.607   1.2459   31.253   1.8588   31.895   1.6789   55.851   1.6641   56.433   1.4875 -0.5815048 2.232031 
1 1 1   16   21   11 o   15.994   3.1427   2.6699   1.0406   2.7321   1.4931   2.6111   1.4510   16.168   4.4705   15.821   4.4183 0.3472157 6.285408 
1 1 1   16   21   12 o  111.274   0.9651  123.793   2.1449  127.536   3.1328  120.489   2.9428  112.853   1.3880  109.696   1.3414 3.157097 1.930226 
1 1 1   16   21   13 o   99.697   0.9306   99.510   1.8545   99.971   2.6716   99.080   2.5762   99.918   1.3369   99.476   1.2949 0.4419174 1.861185 
1 1 1   16   21   14 o   93.477   0.9992   87.502   1.8499   87.629   2.8200   87.406   2.4509   93.526   1.5076   93.427   1.3117 0.9902191E-01 1.998324 
1 1 1   16   21   15 o   27.756   1.7364   7.6988   0.9587   8.1453   1.4478   7.3502   1.2793   28.464   2.5432   27.049   2.3648 1.415232 3.472773 
1 1 1   16   21   16 o   46.225   1.0588   21.413   0.9763   21.347   1.4321   21.470   1.3345   46.155   1.5514   46.294   1.4413 -0.1394005 2.117563 
1 1 1   16   21   17 o   17.373   2.4202   3.1146   0.8243   3.5790   1.1749   2.6644   1.1568   18.835   3.1189   15.911   3.7017 2.923788 4.840406 
1 1 1   16   21   18 o   70.872   0.8443   50.363   1.1920   49.536   1.7584   51.066   1.6213   70.329   1.2502   71.416   1.1351 -1.086922 1.688586 
1 1 1   16   21   19 f   29.818   1.4732   8.9286   0.8783   9.0084   1.2589   8.8530   1.2260   29.946   2.1020   29.689   2.0648 0.2570171 2.946497 
1 1 1   16   21   20 f   25.176   1.5396   6.4796   0.7619   7.3281   1.0359   5.4797   1.1245   27.017   1.9172   23.336   2.4095 3.681129 3.079176 
1 1 1   16   21   21 o   76.401   0.7559   58.444   1.1550   59.172   1.6391   57.727   1.6279   76.874   1.0661   75.929   1.0720 0.9451218 1.511858 
1 1 1   16   21   22 o   72.652   0.7515   52.809   1.0915   54.496   1.5713   51.236   1.5175   73.772   1.0650   71.532   1.0607 2.240067 1.503066 
1 1 1   16   21   23 o   44.829   0.8866   20.160   0.7933   20.579   1.0948   19.697   1.1511   45.323   1.2078   44.334   1.2982 0.9883003 1.773107 
1 1 1   16   21   24 o   64.752   0.7516   42.014   0.9728   41.231   1.3910   42.764   1.3610   64.159   1.0840   65.345   1.0414 -1.185730 1.503199 
1 1 1   16   21   25 o   85.523   0.6964   73.256   1.1911   73.859   1.6787   72.644   1.6903   85.879   0.9774   85.167   0.9924 0.7111282 1.392842 
1 1 1   16   21   26 o   36.601   0.9751   13.444   0.7103   13.497   0.9588   13.379   1.0573   36.687   1.3068   36.514   1.4478 0.1724968 1.950295 
1 1 1   16   21   27 o   75.852   0.6722   57.646   1.0194   58.668   1.4315   56.593   1.4522   76.537   0.9351   75.167   0.9660 1.369629 1.344471 
1 1 1   16   21   28 o   70.717   0.6898   50.044   0.9743   49.124   1.3383   51.082   1.4211   70.028   0.9555   71.405   0.9951 -1.376892 1.379561 
1 1 1   16   21   29 o   9.7958   2.3628   0.9083   0.5628   1.1196   0.7558   0.6454   0.8432   10.477   3.2616   9.1144   3.4197 1.362930 4.725698 
1 1 1   16   21   30 o   29.254   0.9965   8.5770   0.5808   8.3596   0.7834   8.8423   0.8653   28.848   1.3578   29.660   1.4588 -0.8110790 1.992941 
1 1 1   16   21   31 o   52.810   0.6830   27.931   0.7205   27.417   0.9907   28.507   1.0496   52.297   0.9472   53.322   0.9842 -1.024635 1.365948 
1 1 1   16   21   32 o   39.800   0.7868   15.912   0.6246   16.089   0.8546   15.710   0.9150   40.043   1.0671   39.557   1.1565 0.4860649 1.573632 
1 1 1   16   21   33 o   19.092   1.3422   3.6868   0.5115   3.6890   0.7023   3.6844   0.7465   19.104   1.8381   19.079   1.9563 0.2533531E-01 2.684409 
1 1 1   16   21   34 o   20.228   1.2156   4.1434   0.4902   4.2381   0.6715   4.0354   0.7172   20.486   1.6390   19.971   1.7956 0.5152416 2.431128 
1 1 1   16   21   35 o   26.037   0.8861   6.8528   0.4595   6.2545   0.6579   7.4229   0.6421   24.913   1.3204   27.162   1.1821 -2.248096 1.772206 
1 1 1   16   21   36 o   24.561   0.8183   6.1400   0.3973   6.7161   0.5401   5.4607   0.5864   25.845   1.0448   23.276   1.2597 2.568962 1.636609 
1 1 1   16   21   37 o   11.340   1.5588   1.3772   0.3409   1.5591   0.4544   1.1428   0.5157   12.371   1.8364   10.309   2.5193 2.061784 3.117611 
1 1 1   16   21   38 o   5.8784   1.6938   0.1288   0.3103   0.0196   0.4008   0.2922   0.4901   5.1827   2.2052   6.5740   2.5716 -1.391275 3.387597 
1 1 1   16   21   39 o   9.8959   1.7575   1.0353   0.3460   1.2919   0.5350   0.8508   0.4537   10.909   2.5036   8.8823   2.4671 2.027099 3.514916 
1 1 1   16   21   40 o   6.1793   1.6456   0.3091   0.2775   0.3922   0.3505   0.1695   0.4543   6.4142   2.2287   5.9444   2.4218 0.4698391 3.291184 
1 1 1   16   21   41 o   7.3777   1.6162   0.5593   0.2607   0.4713   0.3411   0.6829   0.4043   6.7799   2.2018   7.9756   2.3665 -1.195713 3.232366 
1 1 1   16   21   42 o   4.8471   1.4659   0.0302   0.2461   0.1193   0.2966  -0.1670   0.4410   4.8526   1.9642   4.8417   2.1766 0.1095343E-01 2.931838 
1 1 1   16   21   43 o   14.391   0.7605   2.1209   0.2146   2.2029   0.2806   2.0055   0.3330   14.753   0.9511   14.029   1.1869 0.7233648 1.520980 
1 1 1   16   21   44 o   12.213   0.8951   1.5320   0.2119   1.5470   0.2695   1.5077   0.3430   12.328   1.0930   12.097   1.4177 0.2302380 1.790159 
1 1 1   16   21   45 o   13.220   0.7833   1.8230   0.2001   1.9591   0.2581   1.6183   0.3166   13.892   0.9290   12.547   1.2615 1.344978 1.566673 
1 1 1   16   21   46 o   7.1836   1.2861   0.6020   0.1853   0.7038   0.2301   0.4141   0.3125   8.1025   1.4746   6.2646   2.1075 1.837926 2.572185 
1 1 1   16   21   47 f   24.902   0.4038   6.3269   0.1940   6.5632   0.2466   5.9435   0.3141   25.547   0.4826   24.257   0.6475 1.290110 0.8075297 
1 1 1   16   21   48 f   13.142   0.6699   1.7632   0.1625   1.7468   0.1950   1.8006   0.2936   13.108   0.7440   13.176   1.1142 -0.6730080E-01 1.339787 
1 1 1   16   21   49 o   4.2220   1.2047   0.0606   0.1539  -0.0421   0.1885   0.2664   0.2669   3.2529   1.4441   5.1912   1.9287 -1.938268 2.409387 
1 1 1   16   21   50 o   12.494   0.5457   1.6525   0.1295   1.8032   0.1644   1.4067   0.2100   13.323   0.6171   11.665   0.9002 1.658034 1.091405 
1 1 1   16   21   51 o   11.424   0.5310   1.3897   0.1162   1.5789   0.1517   1.1207   0.1809   12.453   0.6092   10.395   0.8700 2.057525 1.062069 
1 1 1   16   21   52 o   3.4406   1.0139   0.0530   0.1189   0.1142   0.1570  -0.0291   0.1819   3.7086   1.4546   3.1727   1.4129 0.5359654 2.027879 
1 1 1   16   21   53 o   5.7182   0.9681   0.3775   0.1091   0.3599   0.1475   0.3987   0.1620   5.5857   1.3366   5.8508   1.4009 -0.2651682 1.936213 
1 1 1   16   21   54 o   5.1064   0.9134   0.3014   0.0925   0.2829   0.1212   0.3270   0.1431   4.9490   1.2284   5.2637   1.3522 -0.3146963 1.826860 
1 1 1   16   21   55 o   16.910   0.3160   2.9422   0.1016   2.8200   0.1706   3.0093   0.1265   16.583   0.5145   17.236   0.3670 -0.6527233 0.6319506 
1 1 1   16   21   56 o   6.2459   0.7956   0.5211   0.0769   0.5791   0.0879   0.3325   0.1585   7.4566   0.5896   5.0353   1.4778 2.421297 1.591120 
1 1 1   16   21   57 o   3.3764   0.8953   0.1253   0.0821   0.1076   0.1216   0.1402   0.1114   3.2649   1.2800   3.4880   1.2521 -0.2230313 1.790559 
1 1 1   16   21   58 o   4.1114   0.8631   0.2078   0.0773   0.2442   0.1076   0.1690   0.1111   4.4813   1.1832   3.7415   1.2568 0.7398360 1.726154 
1 1 1   16   21   59 o   6.4811   0.4587   0.4444   0.0573   0.4325   0.0934   0.4516   0.0726   6.3658   0.7340   6.5964   0.5503 -0.2305651 0.9173535 
1 1 1   16   21   60 o   2.3310   0.6983   0.0118   0.0597  -0.0586   0.0946   0.0585   0.0770   2.0543   0.9547   2.6077   1.0192 -0.5533445 1.396507 
1 1 1   16   21   61 o   1.8788   0.6036  -0.0235   0.0477  -0.0053   0.0576  -0.0629   0.0849   1.8484   0.8116   1.9092   0.8937 -0.6079757E-01 1.207224 
1 1 1   16   21   62 o   4.7987   0.5643   0.2530   0.0524   0.2228   0.0753   0.2814   0.0731   4.4519   0.8771   5.1456   0.7101 -0.6937666 1.128512 
1 1 1   16   21   63 o   2.3271   0.6536   0.0118   0.0522  -0.0686   0.0738   0.0926   0.0740   1.7265   0.8136   2.9278   1.0232 -1.201237 1.307236 
1 1 1   16   21   64 o   2.0872   0.6224   0.0150   0.0445   0.0084   0.0618   0.0221   0.0641   2.0151   0.8618   2.1592   0.8983 -0.1440911 1.244860 
1 1 1   16   21   65 o   2.2961   0.6462   0.0378   0.0443   0.0295   0.0594   0.0482   0.0665   2.1690   0.8787   2.4231   0.9476 -0.2541528 1.292305 
1 1 1   16   22    0 o  168.283   1.1259  283.533   5.3581  283.533   5.3581  283.533   5.3581  168.283   1.5923  168.283   1.5923 0.000000 0.000000 
1 1 1   16   22    1 f   49.147   1.1814   24.148   1.1594   23.225   1.5867   25.205   1.6983   48.144   1.6479   50.151   1.6932 -2.007401 2.362736 
1 1 1   16   22    2 o   51.077   1.2738   26.159   1.3002   25.975   1.8742   26.330   1.8052   50.901   1.8410   51.253   1.7611 -0.3523598 2.547695 
1 1 1   16   22    3 o   20.842   2.5630   4.5946   1.0105   6.2422   1.4327   2.9635   1.4255   24.907   2.8760   16.777   4.2431 8.129671 5.125991 
1 1 1   16   22    4 o  117.059   0.9532  137.147   2.2302  139.115   3.2200  135.333   3.0918  117.863   1.3660  116.255   1.3297 1.608498 1.906339 
1 1 1   16   22    5 o   52.848   1.1550   28.000   1.2199   26.780   1.7256   29.219   1.7247   51.694   1.6690   54.002   1.5969 -2.308041 2.309937 
1 1 1   16   22    6 o   37.879   1.4728   14.399   1.1152   14.989   1.5824   13.817   1.5719   38.653   2.0470   37.106   2.1181 1.546196 2.945571 
1 1 1   16   22    7 o  135.916   1.0782  184.865   2.9280  189.602   4.2543  180.601   4.0361  137.565   1.5463  134.267   1.5030 3.297882 2.156390 
1 1 1   16   22    8 o  120.934   1.1271  146.810   2.6966  148.354   3.5717  144.764   4.1124  121.694   1.4675  120.174   1.7110 1.519592 2.254137 
1 1 1   16   22    9 o   76.588   1.0358   58.797   1.5807   59.178   2.1488   58.348   2.3335   76.864   1.3978   76.311   1.5289 0.5534286 2.071576 
1 1 1   16   22   10 o   36.308   1.4674   13.225   1.0653   13.565   1.5267   12.903   1.4872   36.762   2.0764   35.854   2.0740 0.9074669 2.934798 
1 1 1   16   22   11 o   65.333   0.8889   42.730   1.1612   41.722   1.6263   43.778   1.6586   64.547   1.2598   66.119   1.2543 -1.571877 1.777717 
1 1 1   16   22   12 o   82.191   0.8571   67.602   1.4046   67.102   1.9097   68.192   2.0733   81.864   1.1664   82.518   1.2563 -0.6543121 1.714229 
1 1 1   16   22   13 o   63.108   0.8465   39.881   1.0684   39.379   1.5087   40.385   1.5131   62.709   1.2030   63.506   1.1913 -0.7968407 1.693041 
1 1 1   16   22   14 o   67.572   0.8141   45.717   1.1002   44.940   1.5494   46.507   1.5624   66.993   1.1564   68.151   1.1463 -1.158249 1.628255 
1 1 1   16   22   15 o   36.033   1.1700   13.007   0.8418   11.988   1.1711   14.096   1.2107   34.572   1.6938   37.493   1.6146 -2.921116 2.340050 
1 1 1   16   22   16 f   65.562   0.8143   43.074   1.0668   42.294   1.5342   43.805   1.4843   64.984   1.1805   66.140   1.1221 -1.155670 1.628678 
1 1 1   16   22   17 o   61.888   0.8146   38.354   1.0081   39.517   1.4342   37.218   1.4172   62.816   1.1416   60.959   1.1624 1.856796 1.629253 
1 1 1   16   22   18 o   52.453   0.8606   27.559   0.9028   27.901   1.2837   27.225   1.2699   52.775   1.2162   52.131   1.2180 0.6433945 1.721237 
1 1 1   16   22   19 o   43.605   0.9760   19.093   0.8496   19.860   1.1825   18.274   1.2215   44.516   1.3282   42.694   1.4305 1.822357 1.952073 
1 1 1   16   22   20 o   86.179   0.7303   74.290   1.2578   76.521   1.8210   72.255   1.7394   87.414   1.0416   84.944   1.0239 2.469650 1.460541 
1 1 1   16   22   21 o   49.009   0.8408   24.054   0.8238   25.055   1.1799   23.101   1.1508   50.005   1.1798   48.014   1.1984 1.991352 1.681689 
1 1 1   16   22   22 o   35.625   1.0430   12.709   0.7422   13.247   1.0826   12.233   1.0196   36.333   1.4898   34.917   1.4601 1.415905 2.085987 
1 1 1   16   22   23 o   24.859   1.2665   6.2397   0.6235   6.4262   0.8333   6.0024   0.9400   25.293   1.6472   24.425   1.9242 0.8681965 2.532984 
1 1 1   16   22   24 o   49.329   0.7638   24.375   0.7534   24.010   1.0519   24.759   1.0796   48.951   1.0744   49.707   1.0860 -0.7559929 1.527653 
1 1 1   16   22   25 o   53.324   0.6982   28.469   0.7424   28.269   1.0101   28.704   1.0950   53.124   0.9507   53.524   1.0229 -0.3995514 1.396447 
1 1 1   16   22   26 o   87.187   0.6598   76.159   1.1504   77.449   1.6265   74.868   1.6272   87.927   0.9249   86.447   0.9412 1.480652 1.319587 
1 1 1   16   22   27 o   26.946   1.0623   7.2651   0.5676   7.0481   0.7505   7.5552   0.8678   26.486   1.4167   27.407   1.5832 -0.9203854 2.124511 
1 1 1   16   22   28 o   50.554   0.6624   25.631   0.6677   25.813   0.9109   25.420   0.9816   50.753   0.8974   50.355   0.9747 0.3973846 1.324881 
1 1 1   16   22   29 o   18.699   1.3058   3.4821   0.4850   3.0553   0.6443   4.0401   0.7367   17.394   1.8520   20.003   1.8414 -2.609093 2.611660 
1 1 1   16   22   30 o   26.510   0.9120   7.0218   0.4798   6.7475   0.6351   7.3866   0.7324   25.917   1.2253   27.103   1.3512 -1.186153 1.824064 
1 1 1   16   22   31 o   21.808   1.0490   4.8673   0.4495   5.3603   0.6032   4.2519   0.6740   23.087   1.3064   20.528   1.6417 2.558443 2.098068 
1 1 1   16   22   32 o   34.419   0.7305   11.912   0.5015   12.144   0.6881   11.650   0.7323   34.782   0.9892   34.055   1.0752 0.7272415 1.461044 
1 1 1   16   22   33 o   9.2822   1.9907   0.8811   0.4038   0.6967   0.5432   1.1089   0.6038   8.3751   2.7786   10.189   2.8516 -1.814236 3.981443 
1 1 1   16   22   34 o   14.559   1.3292   2.1966   0.3792   2.4308   0.5071   1.8997   0.5710   15.486   1.6373   13.632   2.0944 1.853883 2.658453 
1 1 1   16   22   35 o   18.812   0.9853   3.4434   0.3618   2.9992   0.4548   4.2084   0.5969   17.233   1.3196   20.391   1.4637 -3.157604 1.970688 
1 1 1   16   22   36 o   8.7338   1.8674   0.7972   0.3695   1.0918   0.5127   0.4786   0.5331   10.044   2.5472   7.4232   2.7313 2.621203 3.734749 
1 1 1   16   22   37 o   21.074   0.9638   4.5022   0.4043   4.5143   0.6017   4.4923   0.5460   21.086   1.4267   21.062   1.2963 0.2350807E-01 1.927631 
1 1 1   16   22   38 o   35.236   0.5983   12.537   0.4140   12.240   0.6459   12.744   0.5393   34.860   0.9264   35.612   0.7572 -0.7521210 1.196511 
1 1 1   16   22   39 o   38.623   0.4485   14.979   0.3457   15.049   0.4742   14.900   0.5050   38.724   0.6123   38.522   0.6555 0.2026215 0.8969665 
1 1 1   16   22   40 o   11.504   1.0607   1.3839   0.2379   1.5162   0.3139   1.2053   0.3646   12.200   1.2863   10.807   1.6870 1.393161 2.121485 
1 1 1   16   22   41 o   35.916   0.4446   13.040   0.3113   13.309   0.4003   12.629   0.4952   36.409   0.5497   35.423   0.6990 0.9856033 0.8892322 
1 1 1   16   22   42 o   18.911   0.5793   3.6122   0.2168   3.6165   0.2867   3.6065   0.3313   18.938   0.7570   18.885   0.8772 0.5320549E-01 1.158656 
1 1 1   16   22   43 o   16.997   0.6034   2.9369   0.1994   2.9797   0.2548   2.8694   0.3201   17.182   0.7415   16.811   0.9520 0.3710251 1.206749 
1 1 1   16   22   44 o   4.5402   1.3053   0.1072   0.1832   0.0836   0.2379   0.1415   0.2870   4.2583   1.7466   4.8220   1.9403 -0.5636973 2.610620 
1 1 1   16   22   45 o   23.144   0.3931   5.4296   0.1773   5.5612   0.2280   5.2283   0.2819   23.520   0.4846   22.768   0.6191 0.7524319 0.7862261 
1 1 1   16   22   46 o   6.0993   1.2082   0.4128   0.1513   0.4055   0.1959   0.4236   0.2382   6.0452   1.5965   6.1534   1.8139 -0.1081901 2.416391 
1 1 1   16   22   47 o   10.505   0.6907   1.1268   0.1419   1.0857   0.1812   1.1919   0.2282   10.289   0.8807   10.720   1.0643 -0.4307070 1.381474 
1 1 1   16   22   48 o   3.5960   1.1084  -0.0476   0.1503  -0.1542   0.1927   0.1180   0.2401   2.8885   1.3502   4.3035   1.7582 -1.414986 2.216794 
1 1 1   16   22   49 o   3.6853   1.0853   0.0081   0.1367  -0.1114   0.1755   0.1926   0.2181   2.8446   1.3137   4.5259   1.7280 -1.681313 2.170637 
1 1 1   16   22   50 o   7.3220   0.8976   0.5972   0.1210   0.6153   0.1501   0.5636   0.2042   7.6512   0.9812   6.9929   1.5034 0.6583376 1.795295 
1 1 1   16   22   51 o   5.0718   1.0473   0.2892   0.1093   0.2562   0.1362   0.3489   0.1833   4.7271   1.3643   5.4165   1.5892 -0.6894569 2.094507 
1 1 1   16   22   52 o   7.5122   0.6453   0.6163   0.0928   0.6910   0.1205   0.5077   0.1453   8.1600   0.7384   6.8644   1.0586 1.295619 1.290629 
1 1 1   16   22   53 o   3.1163   0.8504  -0.0066   0.0920  -0.1872   0.1247   0.2084   0.1361   2.0138   0.9785   4.2188   1.3910 -2.204909 1.700719 
1 1 1   16   22   54 o   10.544   0.3509   1.1250   0.0704   1.0912   0.0865   1.1911   0.1211   10.352   0.4178   10.736   0.5639 -0.3842354 0.7017879 
1 1 1   16   22   55 o   11.136   0.2719   1.2962   0.0525   1.3327   0.0612   1.1943   0.1022   11.494   0.2662   10.778   0.4742 0.7153845 0.5438100 
1 1 1   16   22   56 f   3.3707   0.8505   0.1287   0.0719   0.1291   0.0945   0.1282   0.1109   3.3550   1.1582   3.3864   1.2458 -0.3137660E-01 1.701047 
1 1 1   16   22   57 f   4.0882   0.7563   0.1998   0.0623   0.2131   0.0813   0.1808   0.0971   4.3018   0.9684   3.8746   1.1620 0.4272008 1.512611 
1 1 1   16   22   58 o   2.9973   0.7973   0.0903   0.0647   0.1035   0.0970   0.0797   0.0868   3.1279   1.1624   2.8667   1.0915 0.2612596 1.594558 
1 1 1   16   22   59 o   2.3225   0.6700   0.0296   0.0501   0.0031   0.0696   0.0581   0.0722   2.0791   0.9024   2.5660   0.9905 -0.4869268 1.339913 
1 1 1   16   22   60 o   2.1726   0.6627   0.0034   0.0541   0.0350   0.0702  -0.0430   0.0850   2.3378   0.9521   2.0073   0.9219 0.3305387 1.325317 
1 1 1   16   22   61 o   6.3406   0.3761   0.4158   0.0476   0.3836   0.0663   0.4501   0.0684   6.0816   0.5451   6.5995   0.5183 -0.5179272 0.7521493 
1 1 1   16   22   62 o   6.0726   0.4079   0.3876   0.0488   0.3604   0.0742   0.4083   0.0647   5.8586   0.6329   6.2867   0.5147 -0.4280953 0.8157513 
1 1 1   16   22   63 o   1.8977   0.5953  -0.0185   0.0465  -0.0554   0.0671   0.0155   0.0644   1.6880   0.7910   2.1074   0.8899 -0.4193519 1.190570 
1 1 1   16   22   64 o   2.9838   0.5430   0.0896   0.0389   0.0101   0.0533   0.1799   0.0568   1.9092   0.8079   4.0584   0.7258 -2.149153 1.086071 
1 1 1   16   23    0 o   26.551   1.6993   7.2403   1.2564   7.2403   1.2564   7.2403   1.2564   26.551   2.4032   26.551   2.4032 0.000000 0.000000 
1 1 1   16   23    1 o   51.393   1.1379   26.450   1.1690   27.541   1.6837   25.434   1.6244   52.416   1.6061   50.370   1.6125 2.045723 2.275857 
1 1 1   16   23    2 o   60.971   0.9941   37.242   1.2120   38.147   1.7218   36.353   1.7063   61.706   1.3951   60.236   1.4164 1.470165 1.988106 
1 1 1   16   23    3 o   50.493   1.1340   25.562   1.1412   25.599   1.5512   25.519   1.6848   50.538   1.5347   50.448   1.6699 0.8955383E-01 2.267971 
1 1 1   16   23    4 o   40.813   1.2466   16.734   1.0154   17.938   1.4333   15.521   1.4388   42.294   1.6944   39.332   1.8290 2.961838 2.493273 
1 1 1   16   23    5 o   12.375   3.1286   1.3444   0.9805   1.5396   1.2848   1.0722   1.5173   12.695   4.2732   12.055   4.5708 0.6396790 6.257257 
1 1 1   16   23    6 o   51.545   0.9730   26.595   1.0021   26.081   1.3829   27.163   1.4542   51.023   1.3552   52.067   1.3965 -1.044224 1.946000 
1 1 1   16   23    7 o  105.213   0.8081  110.842   1.7002  110.650   2.3810  111.041   2.4287  105.121   1.1325  105.304   1.1532 -0.1827774 1.616285 
1 1 1   16   23    8 o   27.496   1.5433   7.6071   0.8474   7.8010   1.1766   7.3981   1.2216   27.865   2.1112   27.127   2.2516 0.7378082 3.086545 
1 1 1   16   23    9 o  109.877   0.7805  120.885   1.7151  120.537   2.4143  121.240   2.4369  109.718   1.1003  110.036   1.1073 -0.3184586 1.561001 
1 1 1   16   23   10 o   73.263   0.8007   53.582   1.1691   51.861   1.5786   55.674   1.7400   71.967   1.0967   74.559   1.1669 -2.591789 1.601388 
1 1 1   16   23   11 o   69.855   0.7948   48.867   1.1099   48.873   1.5465   48.862   1.5938   69.861   1.1069   69.850   1.1409 0.1091766E-01 1.589564 
1 1 1   16   23   12 o   37.924   1.0631   14.380   0.8049   15.626   1.1708   13.262   1.1085   39.480   1.4827   36.369   1.5240 3.110989 2.126266 
1 1 1   16   23   13 f   39.956   1.0096   16.006   0.8060   15.951   1.1658   16.057   1.1155   39.888   1.4614   40.025   1.3935 -0.1365891 2.019242 
1 1 1   16   23   14 o   60.405   0.7773   36.517   0.9385   37.173   1.3572   35.917   1.2991   60.923   1.1139   59.887   1.0846 1.035824 1.554688 
1 1 1   16   23   15 o   84.136   0.7161   70.894   1.2047   69.844   1.7110   71.928   1.6966   83.516   1.0243   84.756   1.0009 -1.239273 1.432152 
1 1 1   16   23   16 o  121.459   0.8030  147.930   1.9443  145.861   2.8578  149.714   2.6528  120.658   1.1842  122.260   1.0849 -1.601852 1.606076 
1 1 1   16   23   17 o   27.016   1.2967   7.3180   0.6998   7.8224   1.0154   6.8617   0.9658   27.901   1.8195   26.130   1.8481 1.771515 2.593463 
1 1 1   16   23   18 o   27.174   1.2482   7.4140   0.6781   7.6983   0.9747   7.1474   0.9440   27.679   1.7607   26.670   1.7698 1.009356 2.496452 
1 1 1   16   23   19 o   27.264   1.2832   7.4966   0.6973   7.8463   0.9622   7.1099   1.0119   27.943   1.7217   26.585   1.9032 1.357763 2.566417 
1 1 1   16   23   20 o   12.075   2.4226   1.5270   0.6120   1.4826   0.8754   1.5695   0.8559   11.929   3.4649   12.222   3.3868 -0.2924261 4.845201 
1 1 1   16   23   21 o   52.637   0.7328   27.768   0.7713   27.376   1.0998   28.147   1.0819   52.270   1.0520   53.005   1.0206 -0.7342682 1.465700 
1 1 1   16   23   22 o   9.7554   2.3932   0.8522   0.5791   1.1549   0.8344   0.5709   0.8043   10.730   3.4397   8.7813   3.3283 1.948176 4.786409 
1 1 1   16   23   23 o   21.712   1.3339   4.7443   0.5788   4.9853   0.8339   4.5203   0.8041   22.245   1.8744   21.180   1.8983 1.064907 2.667711 
1 1 1   16   23   24 o   65.856   0.6384   43.448   0.8403   43.600   1.2128   43.307   1.1652   65.964   0.9193   65.747   0.8861 0.2176208 1.276845 
1 1 1   16   23   25 o   31.270   0.9336   9.8048   0.5833   10.244   0.8479   9.4101   0.8037   31.933   1.3277   30.607   1.3130 1.325762 1.867251 
1 1 1   16   23   26 o   22.073   1.1127   4.8992   0.4875   4.8470   0.6492   4.9666   0.7382   21.948   1.4790   22.199   1.6627 -0.2511654 2.225315 
1 1 1   16   23   27 o   42.019   0.6721   17.726   0.5608   17.891   0.7514   17.517   0.8425   42.248   0.8892   41.790   1.0080 0.4584236 1.344173 
1 1 1   16   23   28 o   54.786   0.6046   29.955   0.6541   29.286   0.8552   30.896   1.0153   54.062   0.7910   55.510   0.9145 -1.447357 1.209116 
1 1 1   16   23   29 o   29.563   0.7870   8.7613   0.4628   8.6134   0.6205   8.9467   0.6949   29.289   1.0592   29.837   1.1644 -0.5486965 1.574098 
1 1 1   16   23   30 o   62.060   0.5409   38.612   0.6712   39.546   0.9514   37.687   0.9470   62.809   0.7574   61.311   0.7723 1.497799 1.081715 
1 1 1   16   23   31 o   15.214   1.2441   2.3345   0.3774   2.1294   0.5113   2.5797   0.5592   14.484   1.7652   15.944   1.7536 -1.459661 2.488176 
1 1 1   16   23   32 o   44.633   0.5253   19.983   0.4677   20.041   0.6396   19.917   0.6857   44.707   0.7153   44.559   0.7694 0.1474991 1.050570 
1 1 1   16   23   33 o   33.731   0.5838   11.442   0.3931   11.785   0.5441   11.068   0.5684   34.265   0.7940   33.197   0.8562 1.068100 1.167693 
1 1 1   16   23   34 o   26.572   0.6527   7.1022   0.3455   7.1045   0.4681   7.0994   0.5120   26.584   0.8804   26.560   0.9639 0.2336311E-01 1.305444 
1 1 1   16   23   35 o   28.822   0.6172   8.3693   0.3542   8.5086   0.4812   8.2045   0.5233   29.093   0.8270   28.551   0.9165 0.5418262 1.234465 
1 1 1   16   23   36 f   21.203   0.7273   4.5361   0.3061   4.5329   0.4084   4.5402   0.4623   21.207   0.9628   21.200   1.0904 0.6429672E-02 1.454634 
1 1 1   16   23   37 o   8.5046   1.5744   0.7892   0.2720   0.8678   0.3727   0.6995   0.3978   8.9546   2.1129   8.0547   2.3346 0.8999491 3.148733 
1 1 1   16   23   38 o   10.659   1.2701   1.2524   0.2525   1.5104   0.3353   0.9142   0.3839   12.160   1.3786   9.1576   2.1336 3.002023 2.540200 
1 1 1   16   23   39 o   25.964   0.5934   6.8017   0.3080   6.7398   0.4277   6.8683   0.4438   25.845   0.8274   26.084   0.8507 -0.2385406 1.186731 
1 1 1   16   23   40 o   24.100   0.5977   5.8823   0.2874   6.2355   0.4017   5.5117   0.4114   24.853   0.8081   23.346   0.8811 1.507603 1.195500 
1 1 1   16   23   41 o   32.820   0.5116   10.859   0.3357   10.527   0.4692   11.208   0.4805   32.305   0.7262   33.334   0.7207 -1.029369 1.023170 
1 1 1   16   23   42 o   16.554   0.5954   2.7203   0.1939   2.4820   0.2488   3.0892   0.3096   15.661   0.7942   17.447   0.8872 -1.785428 1.190710 
1 1 1   16   23   43 o   14.599   0.6227   2.2055   0.1766   2.3583   0.2293   1.9828   0.2769   15.264   0.7510   13.934   0.9935 1.330593 1.245401 
1 1 1   16   23   44 o   8.5821   1.0546   0.7768   0.1753   0.6319   0.2327   0.9665   0.2664   7.5758   1.5871   9.5883   1.3893 -2.012547 2.109270 
1 1 1   16   23   45 o   13.943   0.5708   1.9869   0.1571   2.0015   0.2069   1.9670   0.2415   14.027   0.7376   13.860   0.8713 0.1675320 1.141564 
1 1 1   16   23   46 o   11.035   0.6444   1.2588   0.1397   1.2787   0.1823   1.2306   0.2175   11.173   0.8158   10.897   0.9978 0.2759409 1.288879 
1 1 1   16   23   47 o   11.497   0.5576   1.4111   0.1228   1.6557   0.1625   1.0861   0.1874   12.756   0.6371   10.237   0.9152 2.518355 1.115153 
1 1 1   16   23   48 f   7.9251   0.7377   0.6713   0.1141   0.7131   0.1495   0.6128   0.1767   8.2769   0.9029   7.5733   1.1668 0.7036605 1.475318 
1 1 1   16   23   49 o   4.0622   1.0293   0.1630   0.1063   0.1176   0.1400   0.2247   0.1632   3.6305   1.3848   4.4939   1.5231 -0.8634591 2.058567 
1 1 1   16   23   50 o   3.1977   0.9020   0.0374   0.0995   0.1590   0.1311  -0.1283   0.1530   3.8739   1.3613   2.5215   1.1838 1.352371 1.804012 
1 1 1   16   23   51 o   10.636   0.4569   1.1867   0.0892   1.2195   0.1078   1.1153   0.1590   10.942   0.4926   10.330   0.7697 0.6125059 0.9138768 
1 1 1   16   23   52 o   4.8501   0.9046   0.2865   0.0891   0.3144   0.1153   0.2451   0.1403   5.2165   1.1370   4.4836   1.4073 0.7329283 1.809234 
1 1 1   16   23   53 o   5.5686   0.7796   0.3685   0.0834   0.4184   0.1102   0.3015   0.1276   6.1895   0.8899   4.9477   1.2804 1.241755 1.559239 
1 1 1   16   23   54 o   6.2651   0.6459   0.4311   0.0805   0.4125   0.1075   0.4549   0.1215   6.1359   0.8756   6.3942   0.9499 -0.2582850 1.291875 
1 1 1   16   23   55 o   6.2109   0.5296   0.4100   0.0656   0.3698   0.0889   0.4580   0.0970   5.8749   0.7567   6.5468   0.7411 -0.6719208 1.059151 
1 1 1   16   23   56 o   2.2483   0.6992  -0.0405   0.0675   0.0582   0.0931  -0.1502   0.0982   2.7316   1.1026   1.7650   0.8602 0.9665619 1.398396 
1 1 1   16   23   57 o   3.2762   0.7533   0.1222   0.0571   0.1006   0.0793   0.1454   0.0821   3.0316   1.0595   3.5208   1.0711 -0.4892726 1.506565 
1 1 1   16   23   58 o   4.2365   0.5903   0.2189   0.0460   0.2650   0.0574   0.1364   0.0768   5.0473   0.5687   3.4257   1.0345 1.621653 1.180526 
1 1 1   16   23   59 o   2.6855   0.6843   0.0680   0.0477   0.0397   0.0634   0.1049   0.0724   2.3114   0.9188   3.0596   1.0143 -0.7482281 1.368567 
1 1 1   16   23   60 o   2.9519   0.7167   0.0931   0.0529   0.0564   0.0761   0.1275   0.0736   2.5814   1.0124   3.3225   1.0149 -0.7411788 1.433484 
1 1 1   16   23   61 o   5.5991   0.3952   0.3256   0.0442   0.3005   0.0617   0.3519   0.0633   5.3724   0.5744   5.8259   0.5431 -0.4534764 0.7904819 
1 1 1   16   23   62 o   2.8071   0.6781   0.0842   0.0460   0.0692   0.0642   0.1000   0.0660   2.6247   0.9498   2.9895   0.9679 -0.3648312 1.356123 
1 1 1   16   23   63 o   2.3850   0.6661   0.0416   0.0474   0.0220   0.0650   0.0638   0.0692   2.1689   0.9036   2.6011   0.9789 -0.4321725 1.332202 
1 1 1   16   24    0 o   25.102   2.2241   6.6283   1.5386   6.6283   1.5386   6.6283   1.5386   25.102   3.1453   25.102   3.1453 0.000000 0.000000 
1 1 1   16   24    1 o   65.522   1.0509   43.032   1.3743   42.868   1.8819   43.221   2.0117   65.394   1.4389   65.651   1.5321 -0.2579727 2.101845 
1 1 1   16   24    2 o   59.616   0.9720   35.581   1.1563   35.075   1.5778   36.169   1.6994   59.162   1.3334   60.069   1.4146 -0.9072685 1.943979 
1 1 1   16   24    3 o   62.891   0.9846   39.700   1.2333   40.302   1.6766   38.991   1.8205   63.418   1.3219   62.364   1.4596 1.054081 1.969187 
1 1 1   16   24    4 o   73.167   0.8627   53.466   1.2495   52.516   1.6463   54.756   1.9189   72.412   1.1368   73.923   1.2979 -1.511215 1.725377 
1 1 1   16   24    5 o   26.253   1.5266   6.9236   0.8011   6.6233   1.1137   7.2456   1.1531   25.662   2.1700   26.843   2.1479 -1.180174 3.053267 
1 1 1   16   24    6 o   76.676   0.7740   58.889   1.1864   59.247   1.6564   58.513   1.7001   76.917   1.0768   76.435   1.1121 0.4814224 1.547966 
1 1 1   16   24    7 o   25.422   1.5598   6.5130   0.7917   6.8366   1.1085   6.1759   1.1312   26.073   2.1258   24.770   2.2833 1.302588 3.119697 
1 1 1   16   24    8 o   72.272   0.7758   52.320   1.1210   52.582   1.5686   52.046   1.6025   72.459   1.0824   72.085   1.1115 0.3734055 1.551502 
1 1 1   16   24    9 o  101.939   0.7456  104.067   1.5201  104.853   2.1563  103.290   2.1433  102.322   1.0537  101.557   1.0552 0.7654190 1.491252 
1 1 1   16   24   10 o   92.406   0.7763   85.543   1.4344   84.878   2.0470   86.186   2.0106   92.050   1.1119   92.761   1.0837 -0.7103424 1.552689 
1 1 1   16   24   11 o   30.131   1.2337   9.1244   0.7429   9.4299   1.0452   8.8124   1.0562   30.644   1.7053   29.618   1.7831 1.026196 2.467311 
1 1 1   16   24   12 o   26.553   1.3638   7.0917   0.7242   6.9898   1.0278   7.1922   1.0205   26.362   1.9493   26.745   1.9079 -0.3821754 2.727578 
1 1 1   16   24   13 o   50.961   0.8223   26.015   0.8379   26.978   1.1976   25.091   1.1727   51.886   1.1541   50.037   1.1718 1.849457 1.644697 
1 1 1   16   24   14 o   40.153   0.9204   16.180   0.7384   15.810   1.0600   16.529   1.0293   39.703   1.3349   40.603   1.2675 -0.8991737 1.840823 
1 1 1   16   24   15 o   36.945   0.9443   13.667   0.6971   14.348   1.0107   13.049   0.9629   37.821   1.3362   36.069   1.3347 1.752087 1.888628 
1 1 1   16   24   16 o   38.593   0.9261   14.961   0.7124   14.650   1.0454   15.231   0.9734   38.213   1.3679   38.974   1.2488 -0.7612114 1.852152 
1 1 1   16   24   17 o   54.849   0.7499   30.154   0.8221   31.548   1.1661   28.776   1.1592   56.113   1.0391   53.586   1.0816 2.526871 1.499844 
1 1 1   16   24   18 o   75.201   0.6582   56.646   0.9897   56.700   1.4178   56.596   1.3822   75.234   0.9423   75.168   0.9194 0.6590271E-01 1.316492 
1 1 1   16   24   19 o   28.413   1.1194   8.1382   0.6342   8.5232   0.8777   7.7176   0.9173   29.125   1.5069   27.701   1.6558 1.424301 2.238805 
1 1 1   16   24   20 o   52.536   0.6974   27.662   0.7328   27.205   1.0334   28.124   1.0392   52.099   0.9917   52.973   0.9809 -0.8736496 1.394880 
1 1 1   16   24   21 o   57.541   0.6544   33.183   0.7530   33.074   1.0696   33.289   1.0603   57.447   0.9310   57.636   0.9198 -0.1885452 1.308703 
1 1 1   16   24   22 o   18.183   1.4825   3.3779   0.5302   2.6711   0.7472   4.0949   0.7526   16.227   2.3023   20.140   1.8683 -3.913385 2.964966 
1 1 1   16   24   23 o   27.708   1.0151   7.5755   0.5567   9.2410   0.8532   6.3407   0.7346   30.312   1.4074   25.103   1.4632 5.208981 2.030174 
1 1 1   16   24   24 o   39.493   0.7190   15.636   0.5677   15.998   0.8168   15.299   0.7896   39.934   1.0227   39.053   1.0109 0.8807106 1.437989 
1 1 1   16   24   25 o   45.586   0.6474   20.841   0.5901   20.610   0.8406   21.066   0.8286   45.336   0.9271   45.837   0.9038 -0.5012283 1.294800 
1 1 1   16   24   26 o   25.296   0.9432   6.4183   0.4758   7.1555   0.6933   5.7622   0.6541   26.668   1.2999   23.923   1.3671 2.744669 1.886451 
1 1 1   16   24   27 o   19.374   1.1811   3.8227   0.4545   3.4711   0.6610   4.1379   0.6259   18.507   1.7858   20.241   1.5461 -1.733242 2.362103 
1 1 1   16   24   28 o   18.271   1.0785   3.3769   0.3918   3.3946   0.5272   3.3550   0.5856   18.335   1.4375   18.206   1.6082 0.1292801 2.157019 
1 1 1   16   24   29 o   24.915   0.8020   6.3304   0.3943   7.1416   0.5414   5.4142   0.5754   26.653   1.0157   23.177   1.2414 3.476366 1.603968 
1 1 1   16   24   30 o   47.462   0.5200   22.593   0.4932   22.554   0.6822   22.637   0.7138   47.422   0.7193   47.502   0.7513 -0.8078384E-01 1.040095 
1 1 1   16   24   31 o   16.546   1.0208   2.7720   0.3371   2.7371   0.4605   2.8124   0.4948   16.441   1.4004   16.652   1.4858 -0.2115288 2.041686 
1 1 1   16   24   32 o   43.262   0.4980   18.797   0.4298   18.996   0.5891   18.572   0.6284   43.512   0.6770   43.011   0.7305 0.5003128 0.9959510 
1 1 1   16   24   33 o   35.560   0.5168   12.673   0.3663   12.392   0.4958   13.011   0.5436   35.132   0.7057   35.989   0.7552 -0.8572121 1.033580 
1 1 1   16   24   34 o   27.406   0.5861   7.5681   0.3190   7.6564   0.4278   7.4576   0.4786   27.597   0.7751   27.215   0.8794 0.3813038 1.172197 
1 1 1   16   24   35 o   23.926   0.5966   5.8227   0.2824   6.3094   0.3834   5.2455   0.4175   25.045   0.7654   22.807   0.9154 2.237631 1.193177 
1 1 1   16   24   36 o   22.762   0.6047   5.2325   0.2724   5.2734   0.3609   5.1782   0.4153   22.881   0.7886   22.644   0.9169 0.2362614 1.209404 
1 1 1   16   24   37 o   27.369   0.5204   7.5742   0.2836   7.9671   0.3900   7.1335   0.4131   28.136   0.6931   26.602   0.7764 1.534281 1.040781 
1 1 1   16   24   38 o   9.4574   1.3242   0.9660   0.2414   0.8812   0.3320   1.0612   0.3516   8.9962   1.9037   9.9186   1.8412 -0.9224005 2.648439 
1 1 1   16   24   39 o   14.101   0.8166   2.0169   0.2291   1.8894   0.3053   2.1812   0.3465   13.603   1.1220   14.598   1.1869 -0.9946079 1.633280 
1 1 1   16   24   40 o   8.7773   1.2967   0.8469   0.2207   0.7215   0.3094   0.9767   0.3148   8.0610   1.9398   9.4936   1.7213 -1.432660 2.593379 
1 1 1   16   24   41 o   14.306   0.7405   2.0873   0.2105   2.0311   0.2808   2.1594   0.3182   14.103   0.9955   14.509   1.0965 -0.4065361 1.480981 
1 1 1   16   24   42 o   4.7074   1.3743   0.1146   0.2106   0.0705   0.3109   0.1520   0.2863   4.6115   1.9513   4.8032   1.9358 -0.1917753 2.748675 
1 1 1   16   24   43 f   13.332   0.8346   1.8335   0.2185   1.7489   0.2808   1.9633   0.3478   12.991   1.0809   13.673   1.2720 -0.6814356 1.669247 
1 1 1   16   24   44 o   3.4080   1.0819  -0.0850   0.1572  -0.1937   0.2268   0.0156   0.2181   3.0897   1.4488   3.7263   1.6072 -0.6366036 2.163841 
1 1 1   16   24   45 o   15.329   0.4468   2.3724   0.1307   2.3341   0.1617   2.4447   0.2221   15.188   0.5322   15.470   0.7179 -0.2816391 0.8936096 
1 1 1   16   24   46 o   10.735   0.5632   1.1803   0.1199   1.1308   0.1586   1.2466   0.1834   10.490   0.7558   10.981   0.8351 -0.4913979 1.126318 
1 1 1   16   24   47 o   3.4434   1.0097   0.0631   0.1139   0.0739   0.1523   0.0494   0.1715   3.4396   1.4021   3.4472   1.4534 -0.7588387E-02 2.019481 
1 1 1   16   24   48 o   7.9267   0.6458   0.6636   0.1006   0.6759   0.1315   0.6463   0.1561   8.0551   0.8163   7.7983   1.0011 0.2568283 1.291690 
1 1 1   16   24   49 o   13.543   0.3447   1.8836   0.0904   1.9440   0.1154   1.7877   0.1453   13.857   0.4164   13.229   0.5493 0.6284618 0.6893051 
1 1 1   16   24   50 o   4.4715   0.9005   0.2417   0.0873   0.2936   0.1146   0.1702   0.1346   5.0469   1.1592   3.8961   1.3783 1.150862 1.800953 
1 1 1   16   24   51 o   5.6189   0.7256   0.3575   0.0782   0.3670   0.1020   0.3440   0.1216   5.8244   0.8760   5.4133   1.1571 0.4110589 1.451273 
1 1 1   16   24   52 f   7.5246   0.4735   0.5868   0.0703   0.5318   0.0911   0.6681   0.1108   7.1132   0.6401   7.9360   0.6979 -0.8227205 0.9469573 
1 1 1   16   24   53 o   5.0435   0.7231   0.2943   0.0704   0.2858   0.0979   0.3034   0.1012   4.9670   1.0210   5.1200   1.0241 -0.1529484 1.446113 
1 1 1   16   24   54 o   3.0128   0.8188   0.0889   0.0697   0.1048   0.0961   0.0712   0.1013   3.1361   1.1590   2.8896   1.1568 0.2465124 1.637519 
1 1 1   16   24   55 f   2.8547   0.7725   0.0777   0.0610   0.0748   0.0799   0.0818   0.0946   2.7802   1.0506   2.9292   1.1328 -0.1489432 1.544980 
1 1 1   16   24   56 o   3.4570   0.7668   0.1394   0.0587   0.1362   0.0790   0.1433   0.0878   3.4205   1.0526   3.4935   1.1153 -0.7297850E-01 1.533606 
1 1 1   16   24   57 o   5.8328   0.4183   0.3540   0.0487   0.3312   0.0669   0.3797   0.0711   5.6328   0.5937   6.0327   0.5895 -0.3998961 0.8366368 
1 1 1   16   24   58 o   6.0697   0.3776   0.3989   0.0434   0.4574   0.0561   0.3116   0.0685   6.6901   0.4189   5.4493   0.6285 1.240745 0.7552956 
1 1 1   16   24   59 o   3.8717   0.6081   0.1661   0.0452   0.1521   0.0585   0.1870   0.0713   3.6871   0.8151   4.0563   0.9025 -0.3691931 1.216126 
1 1 1   16   24   60 o   2.2186   0.6322   0.0188   0.0443  -0.0160   0.0574   0.0703   0.0698   1.7657   0.7897   2.6715   0.9876 -0.9057770 1.264498 
1 1 1   16   24   61 o   3.0093   0.6489   0.1018   0.0430   0.0854   0.0611   0.1180   0.0605   2.7985   0.9318   3.2202   0.9035 -0.4217780 1.297872 
1 1 1   16   25    0 o   18.224   2.3815   3.6475   1.1090   3.6475   1.1090   3.6475   1.1090   18.224   3.3680   18.224   3.3680 0.000000 0.000000 
1 1 1   16   25    1 o   37.479   1.0805   14.169   0.8048   12.452   1.1449   15.847   1.1316   35.214   1.6257   39.744   1.4236 -4.530212 2.160931 
1 1 1   16   25    2 o   94.726   0.7548   89.898   1.4299   88.993   2.0250   90.799   2.0194   94.249   1.0743   95.203   1.0606 -0.9541779 1.509580 
1 1 1   16   25    3 o   44.105   1.0174   19.390   0.8931   18.308   1.1940   20.765   1.3456   42.721   1.3975   45.488   1.4791 -2.767654 2.034864 
1 1 1   16   25    4 o   13.693   2.8734   1.9194   0.8364   1.6945   1.0961   2.2329   1.2940   12.820   3.9153   14.565   4.2067 -1.745420 5.746807 
1 1 1   16   25    5 o   13.168   2.7699   1.8068   0.7837   1.8923   1.0822   1.7124   1.1365   13.424   3.8373   12.913   3.9956 0.5109911 5.539857 
1 1 1   16   25    6 o   70.121   0.8137   49.295   1.1406   49.982   1.5960   48.578   1.6308   70.623   1.1300   69.619   1.1712 1.004646 1.627439 
1 1 1   16   25    7 o   88.372   0.7909   78.267   1.3978   79.334   1.9751   77.196   1.9785   88.978   1.1099   87.767   1.1271 1.210243 1.581844 
1 1 1   16   25    8 o   78.000   0.7552   60.957   1.1780   61.447   1.6709   60.473   1.6611   78.312   1.0668   77.689   1.0691 0.6235123 1.510311 
1 1 1   16   25    9 o   30.467   1.1883   9.3259   0.7240   9.1438   1.0163   9.5136   1.0316   30.164   1.6845   30.769   1.6764 -0.6047192 2.376525 
1 1 1   16   25   10 o   41.061   0.9191   16.921   0.7541   17.242   1.0518   16.581   1.0818   41.465   1.2683   40.656   1.3305 0.8084869 1.838152 
1 1 1   16   25   11 o   31.410   1.1123   9.9059   0.6980   9.8147   0.9632   10.007   1.0129   31.261   1.5406   31.559   1.6048 -0.2984371 2.224615 
1 1 1   16   25   12 o   25.424   1.3103   6.5096   0.6656   6.5886   0.9242   6.4244   0.9595   25.589   1.8059   25.260   1.8992 0.3289814 2.620688 
1 1 1   16   25   13 o   40.882   0.8770   16.724   0.7162   15.790   0.9855   17.770   1.0427   39.676   1.2419   42.089   1.2386 -2.413921 1.754018 
1 1 1   16   25   14 o   17.487   1.7651   3.0992   0.6170   3.2187   0.8741   2.9805   0.8711   17.827   2.4516   17.147   2.5401 0.6802044 3.530185 
1 1 1   16   25   15 o   55.300   0.7171   30.636   0.7928   31.815   1.1343   29.511   1.1084   56.340   1.0067   54.260   1.0214 2.080383 1.434104 
1 1 1   16   25   16 o   26.495   1.1499   7.0998   0.6053   6.7020   0.8935   7.4373   0.8230   25.794   1.7320   27.196   1.5131 -1.401623 2.299836 
1 1 1   16   25   17 o   39.205   0.9056   15.447   0.7092   15.178   1.0230   15.696   0.9841   38.871   1.3159   39.538   1.2445 -0.6673126 1.811188 
1 1 1   16   25   18 o   88.991   0.6393   79.305   1.1369   80.949   1.6480   77.813   1.5705   89.867   0.9169   88.115   0.8912 1.752380 1.278620 
1 1 1   16   25   19 o   44.465   0.7229   19.838   0.6427   20.184   0.9022   19.482   0.9157   44.861   1.0056   44.069   1.0390 0.7917595 1.445895 
1 1 1   16   25   20 o   74.755   0.6028   55.984   0.9010   56.818   1.2943   55.199   1.2551   75.294   0.8595   74.216   0.8456 1.077415 1.205696 
1 1 1   16   25   21 o   24.966   1.0457   6.2789   0.5212   5.7994   0.7320   6.7717   0.7422   23.994   1.5255   25.938   1.4307 -1.944813 2.091423 
1 1 1   16   25   22 o   37.003   0.7290   13.731   0.5391   14.026   0.7801   13.461   0.7460   37.382   1.0434   36.625   1.0185 0.7570381 1.458039 
1 1 1   16   25   23 o   10.703   2.0997   1.1880   0.4715   1.5741   0.7055   0.8761   0.6340   12.110   2.9385   9.2955   3.0001 2.814820 4.199432 
1 1 1   16   25   24 o   22.296   1.0239   5.0123   0.4562   5.1240   0.6606   4.9105   0.6308   22.531   1.4660   22.061   1.4297 0.4695072 2.047726 
1 1 1   16   25   25 o   32.239   0.7320   10.439   0.4718   10.767   0.6783   10.132   0.6566   32.729   1.0363   31.749   1.0340 0.9795952 1.463940 
1 1 1   16   25   26 o   39.103   0.6392   15.356   0.4998   15.683   0.7072   15.030   0.7064   39.521   0.8948   38.686   0.9130 0.8348007 1.278372 
1 1 1   16   25   27 o   12.965   1.5084   1.7467   0.3798   2.0285   0.5492   1.4883   0.5258   14.093   1.9484   11.838   2.3032 2.255037 3.016758 
1 1 1   16   25   28 f   20.853   0.9021   4.3906   0.3761   4.4817   0.5416   4.3058   0.5225   21.060   1.2859   20.646   1.2655 0.4140205 1.804149 
1 1 1   16   25   29 o   31.845   0.6437   10.207   0.4089   10.113   0.5989   10.290   0.5597   31.700   0.9446   31.991   0.8748 -0.2907829 1.287437 
1 1 1   16   25   30 o   20.117   0.7953   4.0819   0.3183   4.0393   0.4276   4.1349   0.4766   20.009   1.0685   20.225   1.1783 -0.2159939 1.590608 
1 1 1   16   25   31 o   13.537   1.1075   1.8697   0.2989   1.8567   0.4060   1.8850   0.4415   13.497   1.5041   13.577   1.6259 -0.8086300E-01 2.214925 
1 1 1   16   25   32 o   17.166   0.8342   2.9872   0.2838   3.0004   0.3776   2.9701   0.4304   17.224   1.0960   17.107   1.2580 0.1175938 1.668455 
1 1 1   16   25   33 o   23.936   0.6167   5.8015   0.2930   6.0133   0.3954   5.5435   0.4364   24.436   0.8091   23.436   0.9310 1.000540 1.233443 
1 1 1   16   25   34 o   26.133   0.5563   6.8874   0.2899   6.9532   0.3957   6.8112   0.4258   26.276   0.7529   25.990   0.8192 0.2865295 1.112663 
1 1 1   16   25   35 o   29.658   0.4821   8.8797   0.2842   9.1266   0.3843   8.5817   0.4221   30.126   0.6378   29.189   0.7230 0.9364414 0.9641188 
1 1 1   16   25   36 o   26.377   0.5850   6.9879   0.3027   7.2413   0.4808   6.8215   0.3896   26.746   0.8988   26.008   0.7491 0.7388096 1.169999 
1 1 1   16   25   37 o   10.866   1.0499   1.2305   0.2245   1.2558   0.2944   1.1955   0.3469   11.038   1.3335   10.694   1.6219 0.3441143 2.099745 
1 1 1   16   25   38 o   11.821   0.8986   1.4623   0.2081   1.5780   0.2757   1.3090   0.3173   12.415   1.1103   11.227   1.4132 1.188224 1.797184 
1 1 1   16   25   39 o   9.8286   1.1369   1.0548   0.2123   1.1720   0.2825   0.9028   0.3217   10.623   1.3297   9.0344   1.8444 1.588441 2.273751 
1 1 1   16   25   40 o   9.6807   0.8533   0.9633   0.1641   0.8914   0.2172   1.0587   0.2504   9.2752   1.1709   10.086   1.2414 -0.8110008 1.706518 
1 1 1   16   25   41 o   10.941   0.7164   1.2354   0.1555   1.2367   0.2073   1.2336   0.2351   10.970   0.9450   10.911   1.0771 0.5804539E-01 1.432878 
1 1 1   16   25   42 o   6.7819   1.2467   0.5217   0.1650   0.5085   0.2039   0.5468   0.2811   6.7346   1.5455   6.8291   1.9567 -0.9451246E-01 2.493461 
1 1 1   16   25   43 o   3.3718   1.0509  -0.0545   0.1412  -0.1589   0.1902   0.0735   0.2106   2.8427   1.3319   3.9009   1.6259 -1.058151 2.101789 
1 1 1   16   25   44 o   5.0789   1.1445   0.2936   0.1310   0.3059   0.1766   0.2785   0.1952   5.1734   1.5701   4.9843   1.6655 0.1891489 2.288972 
1 1 1   16   25   45 o   4.3282   1.1565   0.1751   0.1391   0.1098   0.1900   0.2504   0.2041   3.8867   1.5727   4.7696   1.6962 -0.8828800 2.313088 
1 1 1   16   25   46 o   17.388   0.3651   3.0719   0.1269   3.1799   0.1808   2.9671   0.1782   17.691   0.5110   17.084   0.5215 0.6079235 0.7301216 
1 1 1   16   25   47 o   5.8418   0.9411   0.3992   0.1077   0.3435   0.1585   0.4470   0.1469   5.3867   1.4420   6.2969   1.2096 -0.9102240 1.882175 
1 1 1   16   25   48 o   5.8375   0.8098   0.3848   0.0906   0.3695   0.1206   0.4046   0.1373   5.7329   1.0908   5.9420   1.1971 -0.2090511 1.619543 
1 1 1   16   25   49 o   3.1651   0.8814   0.0702   0.0843   0.0073   0.1111   0.1559   0.1296   2.6015   1.1347   3.7288   1.3491 -1.127273 1.762884 
1 1 1   16   25   50 o   3.8119   0.8858   0.1764   0.0781   0.1854   0.1030   0.1643   0.1199   3.9138   1.2014   3.7100   1.3020 0.2038505 1.771645 
1 1 1   16   25   51 o   4.4449   0.8026   0.2329   0.0725   0.1762   0.0973   0.3034   0.1086   3.8260   1.1664   5.0638   1.1028 -1.237769 1.605180 
1 1 1   16   25   52 o   5.9442   0.5515   0.3822   0.0649   0.3990   0.0872   0.3615   0.0971   6.1262   0.7115   5.7622   0.8427 0.3639154 1.102946 
1 1 1   16   25   53 o   2.3887   0.7248   0.0056   0.0643  -0.0414   0.0896   0.0554   0.0923   2.0739   0.9500   2.7036   1.0951 -0.6297204 1.449697 
1 1 1   16   25   54 o   3.1283   0.7450   0.1079   0.0576   0.1477   0.0792   0.0634   0.0838   3.5535   1.0451   2.7031   1.0620 0.8503690 1.490001 
1 1 1   16   25   55 o   3.0735   0.7236   0.1061   0.0526   0.1218   0.0712   0.0873   0.0781   3.2557   0.9989   2.8913   1.0472 0.3643913 1.447192 
1 1 1   16   25   56 o   2.8188   0.7171   0.0801   0.0514   0.0630   0.0679   0.1030   0.0786   2.5832   0.9705   3.0545   1.0561 -0.4713309 1.434300 
1 1 1   16   25   57 o   2.1949   0.6580   0.0161   0.0502   0.0242   0.0702   0.0077   0.0719   2.2482   0.9379   2.1415   0.9231 0.1067381 1.315959 
1 1 1   16   25   58 o   2.4826   0.6656   0.0518   0.0471   0.0830   0.0663   0.0199   0.0670   2.7898   0.9694   2.1753   0.9123 0.6145778 1.331155 
1 1 1   16   25   59 o   2.9388   0.6982   0.0919   0.0505   0.0532   0.0714   0.1306   0.0713   2.5135   0.9818   3.3641   0.9929 -0.8505969 1.396366 
1 1 1   16   25   60 o   2.5361   0.6661   0.0602   0.0453   0.0756   0.0662   0.0465   0.0622   2.7069   0.9655   2.3654   0.9178 0.3414986 1.332141 
1 1 1   16   26    0 o   40.534   0.8895   16.503   1.0176   16.503   1.0176   16.503   1.0176   40.534   1.2579   40.534   1.2579 0.000000 0.000000 
1 1 1   16   26    1 o   9.5777   2.5344   0.7209   0.6537   0.7346   0.9431   0.7082   0.9069   9.6663   3.6186   9.4890   3.5493 0.1772661 5.068738 
1 1 1   16   26    2 o   20.835   1.6551   4.3135   0.6816   3.5056   0.9051   5.3718   1.0359   18.611   2.4316   23.058   2.2462 -4.447378 3.310278 
1 1 1   16   26    3 o   46.960   0.8077   22.107   0.7581   21.982   1.0516   22.241   1.0939   46.824   1.1229   47.095   1.1614 -0.2711868 1.615464 
1 1 1   16   26    4 o   28.255   1.2402   8.0631   0.6983   7.4355   1.0013   8.6572   0.9743   27.171   1.8426   29.338   1.6605 -2.167000 2.480438 
1 1 1   16   26    5 o   45.536   0.8730   20.799   0.7944   21.962   1.1332   19.675   1.1140   46.790   1.2109   44.281   1.2579 2.508461 1.746010 
1 1 1   16   26    6 o   30.542   1.1363   9.3712   0.6934   9.5909   1.0071   9.1732   0.9562   30.879   1.6307   30.204   1.5829 0.6747608 2.272588 
1 1 1   16   26    7 o   55.968   0.7621   31.377   0.8523   32.046   1.2376   30.773   1.1754   56.533   1.0946   55.403   1.0608 1.129765 1.524270 
1 1 1   16   26    8 o   20.707   1.5872   4.3562   0.6545   4.6472   0.9071   4.0400   0.9454   21.445   2.1149   19.969   2.3673 1.476215 3.174378 
1 1 1   16   26    9 o   67.056   0.7597   45.105   1.0185   45.715   1.4267   44.472   1.4543   67.521   1.0565   66.591   1.0920 0.9303589 1.519417 
1 1 1   16   26   10 o   50.859   0.8401   25.930   0.8531   25.474   1.1694   26.447   1.2473   50.386   1.1604   51.331   1.2150 -0.9448051 1.680101 
1 1 1   16   26   11 o   38.803   0.9699   15.122   0.7518   14.950   1.0349   15.313   1.0938   38.574   1.3415   39.031   1.4012 -0.4571838 1.939809 
1 1 1   16   26   12 o   10.450   2.5157   1.0378   0.6359   0.7723   0.8905   1.3142   0.9085   9.5851   3.5299   11.315   3.5853 -1.730194 5.031364 
1 1 1   16   26   13 o   32.827   1.0194   10.826   0.6689   10.391   0.9273   11.298   0.9657   32.140   1.4426   33.514   1.4408 -1.374535 2.038817 
1 1 1   16   26   14 o   9.1550   2.3467   0.7270   0.5560   0.8282   0.7731   0.6186   0.8001   9.4464   3.3073   8.8635   3.3301 0.5828629 4.693408 
1 1 1   16   26   15 o   30.562   0.9529   9.3392   0.5807   8.4583   0.7901   10.373   0.8562   29.002   1.3622   32.122   1.3327 -3.119705 1.905711 
1 1 1   16   26   16 o   52.264   0.6817   27.375   0.7120   27.879   1.0312   26.915   0.9844   52.722   0.9779   51.807   0.9501 0.9153214 1.363449 
1 1 1   16   26   17 o   20.790   1.2514   4.3562   0.5195   4.1838   0.7105   4.5541   0.7615   20.353   1.7456   21.228   1.7936 -0.8756275 2.502837 
1 1 1   16   26   18 o   44.916   0.6681   20.234   0.6000   20.390   0.8612   20.087   0.8363   45.082   0.9551   44.749   0.9344 0.3327942 1.336213 
1 1 1   16   26   19 o   16.121   1.4593   2.6556   0.4680   2.4513   0.6790   2.8405   0.6460   15.511   2.1888   16.732   1.9305 -1.220323 2.918520 
1 1 1   16   26   20 o   39.306   0.6862   15.516   0.5390   15.449   0.7772   15.577   0.7482   39.221   0.9908   39.391   0.9497 -0.1696587 1.372497 
1 1 1   16   26   21 o   28.736   0.8178   8.3086   0.4696   8.3413   0.6782   8.2785   0.6510   28.787   1.1779   28.685   1.1347 0.1019516 1.635552 
1 1 1   16   26   22 o   27.386   0.8241   7.5796   0.4496   7.0523   0.6490   8.0663   0.6235   26.456   1.2265   28.315   1.1010 -1.858730 1.648170 
1 1 1   16   26   23 o   7.5966   1.9888   0.4857   0.4017   0.4320   0.5952   0.5307   0.5444   7.5016   2.8574   7.6915   2.7670 -0.1898775 3.977523 
1 1 1   16   26   24 o   18.175   1.0567   3.3355   0.3834   3.6068   0.5601   3.0962   0.5260   18.870   1.4841   17.480   1.5045 1.389904 2.113317 
1 1 1   16   26   25 o   16.098   1.1534   2.6306   0.3709   2.7646   0.5412   2.5119   0.5093   16.482   1.6418   15.715   1.6205 0.7677565 2.306826 
1 1 1   16   26   26 o   24.548   0.7838   6.0809   0.3847   6.2551   0.5434   5.9060   0.5445   24.903   1.0911   24.192   1.1255 0.7113762 1.567547 
1 1 1   16   26   27 o   31.221   0.6242   9.8071   0.3894   9.8015   0.5637   9.8123   0.5385   31.208   0.9031   31.234   0.8621 -0.2599907E-01 1.248487 
1 1 1   16   26   28 o   19.458   0.8706   3.8655   0.3359   3.3795   0.4837   4.3179   0.4667   18.248   1.3254   20.668   1.1291 -2.420237 1.741152 
1 1 1   16   26   29 o   21.030   0.7964   4.4802   0.3344   4.3485   0.4821   4.6023   0.4644   20.723   1.1632   21.336   1.0882 -0.6127243 1.592853 
1 1 1   16   26   30 o   7.8766   1.7033   0.6402   0.3063   0.9295   0.4422   0.3734   0.4247   9.2007   2.3842   6.5526   2.4331 2.648130 3.406521 
1 1 1   16   26   31 o   21.731   0.6741   4.8024   0.2911   5.1492   0.4001   4.4122   0.4244   22.586   0.8857   20.877   1.0164 1.709579 1.348144 
1 1 1   16   26   32 o   13.552   0.9525   1.8758   0.2564   1.8374   0.3420   1.9250   0.3876   13.410   1.2751   13.693   1.4154 -0.2821112 1.905042 
1 1 1   16   26   33 o   13.679   0.9409   1.9117   0.2566   1.8340   0.3463   2.0064   0.3820   13.381   1.2938   13.977   1.3666 -0.5955954 1.881890 
1 1 1   16   26   34 o   4.5796   1.3960  -0.0152   0.2379   0.1150   0.3218  -0.1719   0.3531   4.9419   2.0299   4.2173   1.9168 0.7245765 2.791941 
1 1 1   16   26   35 o   9.3232   1.4480   0.9618   0.2545   0.9750   0.4250   0.9544   0.3177   9.2671   2.3009   9.3794   1.7588 -0.1122808 2.896082 
1 1 1   16   26   36 o   10.714   0.9351   1.2359   0.1916   1.5000   0.2576   0.9090   0.2866   12.111   1.0636   9.3164   1.5382 2.794591 1.870105 
1 1 1   16   26   37 o   11.378   0.7972   1.3469   0.1789   1.4494   0.2402   1.2195   0.2680   11.901   1.0093   10.855   1.2343 1.045698 1.594461 
1 1 1   16   26   38 o   10.246   0.9034   1.1066   0.1818   1.1558   0.2392   1.0393   0.2795   10.565   1.1321   9.9263   1.4081 0.6391325 1.806742 
1 1 1   16   26   39 o   5.9301   1.2539   0.3959   0.1607   0.4368   0.2257   0.3537   0.2290   6.2114   1.7449   5.6488   1.8012 0.5625782 2.507814 
1 1 1   16   26   40 o   4.1011   1.1612   0.1132   0.1440   0.0851   0.1938   0.1480   0.2153   3.8705   1.5801   4.3316   1.7020 -0.4611223 2.322441 
1 1 1   16   26   41 f   9.5884   0.7859   0.9950   0.1409   1.0600   0.1752   0.8757   0.2373   10.139   0.8639   9.0381   1.3131 1.100696 1.571765 
1 1 1   16   26   42 o   9.5411   0.6666   0.9440   0.1262   0.9098   0.1672   0.9894   0.1924   9.3611   0.8931   9.7212   0.9898 -0.3601370 1.333135 
1 1 1   16   26   43 o   5.7975   0.9704   0.3934   0.1181   0.5329   0.1596   0.2248   0.1756   7.0590   1.1308   4.5360   1.5773 2.522968 1.940740 
1 1 1   16   26   44 o   8.1863   0.6728   0.7007   0.1096   0.6448   0.1462   0.7723   0.1655   7.8251   0.9344   8.5475   0.9682 -0.7224045 1.345541 
1 1 1   16   26   45 o   8.6968   0.6100   0.7876   0.1056   0.7211   0.1413   0.8717   0.1589   8.2898   0.8523   9.1039   0.8729 -0.8141747 1.219975 
1 1 1   16   26   46 o   3.0131   0.9205   0.0186   0.1027   0.0581   0.1374  -0.0314   0.1546   3.1636   1.3155   2.8626   1.2878 0.3010011 1.840902 
1 1 1   16   26   47 o   4.6187   0.8912   0.2645   0.0906   0.3528   0.1199   0.1471   0.1382   5.5385   1.1218   3.6989   1.3851 1.839631 1.782436 
1 1 1   16   26   48 o   4.1242   0.9565   0.2101   0.0930   0.2577   0.1300   0.1601   0.1330   4.5352   1.3408   3.7133   1.3646 0.8218310 1.913049 
1 1 1   16   26   49 o   2.8810   0.8645   0.0410   0.0879  -0.0002   0.1221   0.0854   0.1267   2.6213   1.1631   3.1407   1.2792 -0.5194075 1.728935 
1 1 1   16   26   50 o   3.4700   0.8463   0.1402   0.0716   0.1529   0.0987   0.1261   0.1041   3.5905   1.1843   3.3495   1.2093 0.2410438 1.692658 
1 1 1   16   26   51 o   5.1830   0.6976   0.3112   0.0698   0.2388   0.1010   0.3776   0.0967   4.4632   1.1297   5.9028   0.8188 -1.439643 1.395221 
1 1 1   16   26   52 o   6.4996   0.4595   0.4504   0.0588   0.4979   0.0798   0.3939   0.0870   6.9139   0.5771   6.0853   0.7152 0.8286104 0.9190255 
1 1 1   16   26   53 o   6.5745   0.4065   0.4465   0.0532   0.4129   0.0712   0.4888   0.0800   6.3016   0.5652   6.8473   0.5843 -0.5456219 0.8129511 
1 1 1   16   26   54 o   5.4543   0.4515   0.3180   0.0483   0.3627   0.0658   0.2657   0.0711   5.9092   0.5565   4.9994   0.7110 0.9098282 0.9029120 
1 1 1   16   26   55 o   4.3864   0.6000   0.2203   0.0504   0.2614   0.0673   0.1678   0.0761   4.9727   0.6771   3.8001   0.9908 1.172529 1.200066 
1 1 1   16   26   56 o   2.1576   0.6368   0.0179   0.0464   0.0411   0.0658  -0.0052   0.0655   2.3492   0.9353   1.9660   0.8644 0.3832664 1.273516 
1 1 1   16   26   57 o   2.0119   0.5797   0.0078   0.0408   0.0563   0.0555  -0.0489   0.0601   2.4164   0.8823   1.6074   0.7523 0.8089888 1.159495 
1 1 1   16   26   58 f   2.0939   0.6052   0.0235   0.0406   0.0082   0.0579   0.0383   0.0569   1.9596   0.8362   2.2283   0.8751 -0.2686555 1.210440 
1 1 1   16   27    0 o   71.266   0.6482   50.875   1.3060   50.875   1.3060   50.875   1.3060   71.266   0.9166   71.266   0.9166 0.000000 0.000000 
1 1 1   16   27    1 o   7.0541   2.1684  -0.1037   0.5701  -0.0694   0.7990  -0.1392   0.8137   7.0935   3.0680   7.0148   3.0653 0.7870054E-01 4.336895 
1 1 1   16   27    2 o   36.105   0.9353   13.124   0.6742   13.720   0.9420   12.498   0.9654   36.954   1.2746   35.257   1.3692 1.697239 1.870618 
1 1 1   16   27    3 o   11.369   2.2446   1.3374   0.5656   2.0026   0.7994   0.6708   0.8003   13.716   2.9970   9.0229   3.3423 4.692759 4.489169 
1 1 1   16   27    4 o   25.294   1.1537   6.4490   0.5831   6.0892   0.8203   6.8166   0.8289   24.576   1.6689   26.012   1.5934 -1.435787 2.307377 
1 1 1   16   27    5 o   39.736   0.8091   15.856   0.6424   15.980   0.8920   15.723   0.9260   39.901   1.1178   39.572   1.1700 0.3292389 1.618114 
1 1 1   16   27    6 o   34.788   0.8651   12.155   0.6019   12.045   0.8457   12.268   0.8568   34.629   1.2211   34.947   1.2259 -0.3187447 1.730284 
1 1 1   16   27    7 o   62.240   0.6396   38.794   0.7957   39.946   1.1503   37.737   1.1018   63.124   0.9112   61.356   0.8979 1.767857 1.279238 
1 1 1   16   27    8 o   15.821   1.6796   2.5529   0.5298   2.7661   0.7458   2.3357   0.7526   16.502   2.2597   15.140   2.4855 1.362656 3.359200 
1 1 1   16   27    9 o   14.601   1.9460   2.2457   0.5471   2.3760   0.7922   2.1269   0.7564   15.016   2.7395   14.187   2.7646 0.8287954 3.891994 
1 1 1   16   27   10 o   46.248   0.7301   21.476   0.6749   20.963   0.9644   21.967   0.9448   45.703   1.0551   46.792   1.0095 -1.089115 1.460250 
1 1 1   16   27   11 o   22.334   1.2242   5.0311   0.5464   5.2367   0.7913   4.8438   0.7554   22.768   1.7378   21.899   1.7248 0.8691711 2.448437 
1 1 1   16   27   12 f   46.282   0.7068   21.497   0.6542   21.267   0.9257   21.727   0.9247   46.033   1.0055   46.531   0.9936 -0.4972839 1.413582 
1 1 1   16   27   13 o   45.047   0.7121   20.347   0.6406   19.957   0.8784   20.789   0.9362   44.591   0.9850   45.504   1.0287 -0.9122009 1.424247 
1 1 1   16   27   14 o   8.8002   2.2385   0.6892   0.5023   0.6157   0.6805   0.7773   0.7445   8.4457   3.0881   9.1547   3.2416 -0.7090473 4.477039 
1 1 1   16   27   15 o   26.955   1.0700   7.3288   0.5737   7.2435   0.7700   7.4352   0.8601   26.792   1.4371   27.118   1.5858 -0.3255978 2.140071 
1 1 1   16   27   16 o   30.279   0.9856   9.2486   0.5967   9.1369   0.8321   9.3667   0.8561   30.093   1.3825   30.464   1.4051 -0.3715420 1.971168 
1 1 1   16   27   17 o   14.715   1.7393   2.2985   0.4912   2.6440   0.6756   1.9109   0.7155   16.087   2.0999   13.343   2.7732 2.743451 3.478536 
1 1 1   16   27   18 o   27.830   0.9271   7.8455   0.5139   8.3221   0.7101   7.3216   0.7446   28.735   1.2356   26.926   1.3826 1.809256 1.854298 
1 1 1   16   27   19 o   13.527   1.7002   1.9229   0.4481   1.7291   0.6362   2.1137   0.6312   12.704   2.5935   14.349   2.1993 -1.644876 3.400485 
1 1 1   16   27   20 o   23.236   0.8869   5.4366   0.4114   5.9355   0.5965   4.9841   0.5681   24.254   1.2297   22.217   1.2785 2.036654 1.773866 
1 1 1   16   27   21 o   5.4376   1.7080  -0.1587   0.3722  -0.2006   0.5345  -0.1192   0.5186   5.3842   2.4091   5.4911   2.4219 -0.1068926 3.416046 
1 1 1   16   27   22 o   8.3396   1.8981   0.7153   0.3600   0.8131   0.5253   0.6287   0.4945   8.7670   2.7172   7.9123   2.6510 0.8547602 3.796149 
1 1 1   16   27   23 o   12.673   1.4251   1.6853   0.3496   1.9535   0.4968   1.4221   0.4920   13.808   1.7989   11.538   2.2108 2.269192 2.850231 
1 1 1   16   27   24 o   12.814   1.3428   1.7299   0.3316   1.4667   0.4781   1.9738   0.4603   11.734   2.1141   13.894   1.6562 -2.160059 2.685643 
1 1 1   16   27   25 o   8.9224   1.6882   0.8607   0.3169   1.1453   0.4499   0.5805   0.4464   10.290   2.2483   7.5550   2.5188 2.734778 3.376316 
1 1 1   16   27   26 o   15.079   1.0959   2.3372   0.3272   1.9529   0.4603   2.7296   0.4652   13.793   1.6686   16.365   1.4213 -2.571948 2.191837 
1 1 1   16   27   27 o   31.211   0.5864   9.8128   0.3660   9.7868   0.5225   9.8379   0.5129   31.168   0.8381   31.254   0.8205 -0.8622551E-01 1.172879 
1 1 1   16   27   28 o   7.7043   1.6302   0.5950   0.2945   0.9973   0.4293   0.2374   0.4048   9.5136   2.2823   5.8950   2.3283 3.618639 3.260368 
1 1 1   16   27   29 o   24.006   0.6751   5.8261   0.3234   5.9275   0.4747   5.7383   0.4419   24.192   0.9811   23.819   0.9276 0.3732548 1.350174 
1 1 1   16   27   30 o   14.910   0.9716   2.2889   0.2880   2.2237   0.4278   2.3430   0.3894   14.691   1.4559   15.129   1.2870 -0.4377489 1.943216 
1 1 1   16   27   31 o   14.590   0.9431   2.1759   0.2743   2.3385   0.4086   2.0426   0.3701   15.077   1.3551   14.103   1.3121 0.9737015 1.886292 
1 1 1   16   27   32 o   6.7506   1.4725   0.4511   0.2313   0.7542   0.3506   0.2175   0.3077   8.2143   2.1202   5.2868   2.0438 2.927462 2.944914 
1 1 1   16   27   33 o   5.1781   1.3766   0.2309   0.1933   0.2438   0.2589   0.2145   0.2906   5.1835   1.9037   5.1728   1.9890 0.1072311E-01 2.753243 
1 1 1   16   27   34 o   24.963   0.4474   6.2779   0.2232   6.5334   0.3218   6.0410   0.3099   25.452   0.6323   24.474   0.6331 0.9781399 0.8947409 
1 1 1   16   27   35 o   18.208   0.5018   3.3438   0.1813   3.2539   0.2405   3.4622   0.2761   17.938   0.6702   18.478   0.7471 -0.5403843 1.003672 
1 1 1   16   27   36 o   6.1527   1.2377   0.4296   0.1634   0.5224   0.2217   0.3192   0.2418   6.8346   1.6404   5.4707   1.8539 1.363937 2.475455 
1 1 1   16   27   37 o   8.6839   1.0002   0.8182   0.1683   0.8704   0.2299   0.7579   0.2471   9.0922   1.2643   8.2756   1.5502 0.8165512 2.000348 
1 1 1   16   27   38 o   5.4419   1.1658   0.3360   0.1424   0.4198   0.1908   0.2306   0.2139   6.0935   1.5594   4.7903   1.7334 1.303218 2.331626 
1 1 1   16   27   39 o   8.2366   0.8054   0.7070   0.1317   0.6366   0.1741   0.8012   0.2014   7.7707   1.1205   8.7024   1.1573 -0.9317293 1.610862 
1 1 1   16   27   40 o   5.2275   1.1528   0.2749   0.1428   0.1143   0.1862   0.5047   0.2226   3.9157   1.5681   6.5394   1.6904 -2.623635 2.305675 
1 1 1   16   27   41 o   11.860   0.5128   1.4612   0.1202   1.5707   0.1625   1.3286   0.1787   12.387   0.6558   11.334   0.7886 1.052836 1.025658 
1 1 1   16   27   42 o   7.1442   0.8352   0.5730   0.1134   0.6585   0.1531   0.4690   0.1688   7.8901   0.9703   6.3983   1.3596 1.491796 1.670381 
1 1 1   16   27   43 o   3.6308   1.0160   0.1075   0.1114   0.1516   0.1494   0.0523   0.1671   3.8772   1.4423   3.3844   1.4314 0.4927759 2.032021 
1 1 1   16   27   44 o   5.0900   0.9477   0.3091   0.0984   0.3446   0.1343   0.2679   0.1448   5.4464   1.2572   4.7336   1.4183 0.7127986 1.895304 
1 1 1   16   27   45 o   6.4337   0.7057   0.4511   0.0905   0.4230   0.1222   0.4853   0.1347   6.2216   0.9823   6.6458   1.0134 -0.4242311 1.411334 
1 1 1   16   27   46 o   4.4491   0.9266   0.2433   0.0870   0.2320   0.1131   0.2596   0.1362   4.3637   1.2380   4.5345   1.3790 -0.1708789 1.853231 
1 1 1   16   27   47 o   7.2824   0.5275   0.5630   0.0764   0.5282   0.1020   0.6077   0.1155   7.0409   0.7241   7.5239   0.7674 -0.4829421 1.055054 
1 1 1   16   27   48 o   9.1767   0.4084   0.8833   0.0743   0.9475   0.1015   0.8091   0.1091   9.5674   0.5304   8.7859   0.6211 0.7814436 0.8167303 
1 1 1   16   27   49 o   8.5582   0.4750   0.7779   0.0792   0.7523   0.1257   0.7948   0.1019   8.3849   0.7495   8.7315   0.5836 -0.3466043 0.9499211 
1 1 1   16   27   50 o   3.1925   0.8046   0.1131   0.0651   0.1256   0.0863   0.0966   0.0990   3.3072   1.1075   3.0777   1.1676 0.2294474 1.609240 
1 1 1   16   27   51 o   4.0321   0.7753   0.1938   0.0644   0.2137   0.0906   0.1733   0.0917   4.2540   1.0658   3.8103   1.1262 0.4436693 1.550576 
1 1 1   16   27   52 o   7.8655   0.3513   0.6386   0.0546   0.6315   0.0835   0.6439   0.0722   7.8086   0.5349   7.9225   0.4556 -0.1138544 0.7026290 
1 1 1   16   27   53 o   3.9135   0.6249   0.1756   0.0479   0.1997   0.0655   0.1480   0.0701   4.2464   0.8008   3.5805   0.9595 0.6659331 1.249801 
1 1 1   16   27   54 o   3.3411   0.6546   0.1275   0.0453   0.1169   0.0635   0.1385   0.0647   3.2023   0.9345   3.4798   0.9169 -0.2774985 1.309214 
1 1 1   16   27   55 f   5.3054   0.4301   0.2943   0.0455   0.2709   0.0636   0.3189   0.0653   5.0823   0.6254   5.5284   0.5905 -0.4460649 0.8601471 
1 1 1   16   27   56 f   2.1044   0.5948   0.0140   0.0415   0.0660   0.0595  -0.0352   0.0580   2.5577   0.9155   1.6512   0.7596 0.9064606 1.189585 
1 1 1   16   27   57 o   3.2292   0.5433   0.1166   0.0348   0.1350   0.0487   0.0974   0.0497   3.5076   0.7187   2.9509   0.8150 0.5567651 1.086630 
1 1 1   16   28    0 o   43.336   0.7117   18.848   0.8713   18.848   0.8713   18.848   0.8713   43.336   1.0065   43.336   1.0065 0.000000 0.000000 
1 1 1   16   28    1 o   16.753   1.5464   2.8828   0.5129   3.3021   0.7192   2.4488   0.7317   18.029   1.9946   15.478   2.3637 2.551749 3.092857 
1 1 1   16   28    2 o   36.476   0.7758   13.362   0.5658   12.880   0.7909   13.867   0.8096   35.802   1.1046   37.150   1.0897 -1.348763 1.551607 
1 1 1   16   28    3 o   51.764   0.6736   26.822   0.6927   26.290   0.9236   27.506   1.0473   51.189   0.9021   52.340   1.0005 -1.150936 1.347142 
1 1 1   16   28    4 o   24.152   1.0607   5.8878   0.5124   5.9246   0.7261   5.8513   0.7231   24.228   1.4985   24.077   1.5017 0.1507874 2.121464 
1 1 1   16   28    5 o   34.556   0.7943   12.007   0.5489   12.127   0.7719   11.883   0.7807   34.733   1.1111   34.378   1.1354 0.3550148 1.588622 
1 1 1   16   28    6 o   23.951   1.0799   5.8108   0.5136   5.9373   0.6909   5.6544   0.7679   24.260   1.4239   23.643   1.6239 0.6162033 2.159775 
1 1 1   16   28    7 o   15.424   1.5459   2.4303   0.4766   2.3307   0.6720   2.5312   0.6760   15.099   2.2252   15.748   2.1465 -0.6481180 3.091782 
1 1 1   16   28    8 o   32.019   0.7965   10.312   0.5100   10.263   0.7174   10.362   0.7252   31.943   1.1229   32.096   1.1298 -0.1529980 1.592930 
1 1 1   16   28    9 o   13.220   1.7500   1.8350   0.4514   1.9160   0.6197   1.7434   0.6590   13.676   2.2658   12.765   2.6678 0.9107580 3.500100 
1 1 1   16   28   10 o   26.534   0.8996   7.0939   0.4773   6.9405   0.6677   7.2542   0.6827   26.241   1.2722   26.828   1.2723 -0.5866299 1.799255 
1 1 1   16   28   11 o   13.508   1.6572   1.9048   0.4341   1.5744   0.6013   2.2645   0.6273   12.132   2.5580   14.883   2.1076 -2.750196 3.314474 
1 1 1   16   28   12 o   23.123   0.9620   5.3961   0.4448   5.2748   0.6223   5.5228   0.6360   22.857   1.3612   23.388   1.3596 -0.5314255 1.923915 
1 1 1   16   28   13 o   30.672   0.7942   9.4795   0.4867   9.2490   0.6982   9.6975   0.6790   30.303   1.1519   31.040   1.0937 -0.7369404 1.588434 
1 1 1   16   28   14 o   27.707   0.8483   7.7449   0.4696   7.6055   0.6753   7.8755   0.6535   27.460   1.2296   27.955   1.1689 -0.4946785 1.696585 
1 1 1   16   28   15 o   21.125   1.0269   4.5431   0.4304   3.8981   0.6091   5.1864   0.6084   19.601   1.5538   22.650   1.3430 -3.049419 2.053762 
1 1 1   16   28   16 o   20.270   1.0943   4.1358   0.4413   4.5322   0.6676   3.8283   0.5880   21.118   1.5807   19.422   1.5137 1.696253 2.188606 
1 1 1   16   28   17 o   22.078   0.9487   4.9132   0.4179   4.5002   0.5708   5.3905   0.6135   21.080   1.3538   23.076   1.3293 -1.996382 1.897320 
1 1 1   16   28   18 o   16.846   1.1820   2.9197   0.3948   3.1666   0.5404   2.6373   0.5780   17.643   1.5315   16.049   1.8009 1.594036 2.364072 
1 1 1   16   28   19 o   17.648   1.1207   3.1953   0.3928   3.4062   0.5371   2.9529   0.5759   18.302   1.4674   16.994   1.6943 1.308123 2.241403 
1 1 1   16   28   20 o   20.775   1.0089   4.3966   0.4184   4.6365   0.5859   4.1472   0.5976   21.367   1.3711   20.183   1.4804 1.184441 2.017772 
1 1 1   16   28   21 o   11.515   1.6431   1.4382   0.3701   1.0767   0.5299   1.7826   0.5171   9.9010   2.6307   13.130   1.9694 -3.228834 3.286158 
1 1 1   16   28   22 o   24.024   0.9082   5.8736   0.4337   5.7404   0.6457   5.9830   0.5854   23.754   1.3593   24.295   1.2048 -0.5411968 1.816330 
1 1 1   16   28   23 o   5.8785   1.7602   0.0749   0.3583   0.1064   0.5018   0.0422   0.5119   5.9462   2.4957   5.8109   2.4830 0.1353378 3.520463 
1 1 1   16   28   24 o   11.088   1.6029   1.3217   0.3498   1.0591   0.4826   1.6122   0.5077   9.7720   2.4675   12.404   2.0464 -2.631776 3.205703 
1 1 1   16   28   25 o   6.5718   1.7423   0.3537   0.3181   0.5421   0.4507   0.1667   0.4490   7.3044   2.5282   5.8391   2.3980 1.465302 3.484561 
1 1 1   16   28   26 o   7.1265   1.7273   0.5207   0.2967   0.5443   0.4313   0.4995   0.4088   7.2533   2.4758   6.9997   2.4094 0.2536321 3.454674 
1 1 1   16   28   27 f   22.244   0.7059   5.0125   0.3136   5.1459   0.4579   4.8947   0.4304   22.516   1.0168   21.971   0.9794 0.5446262 1.411736 
1 1 1   16   28   28 o   4.8208   1.4465   0.0438   0.2439  -0.0418   0.3591   0.1172   0.3324   4.6285   2.0293   5.0131   2.0618 -0.3845501 2.892916 
1 1 1   16   28   29 o   7.2748   1.4281   0.5853   0.2279   0.3311   0.3294   0.8186   0.3156   5.9169   2.1500   8.6326   1.8803 -2.715775 2.856219 
1 1 1   16   28   30 o   5.5069   1.4519   0.2680   0.2167   0.1918   0.3149   0.3366   0.2987   5.1907   2.0525   5.8231   2.0541 -0.6324310 2.903828 
1 1 1   16   28   31 o   24.021   0.4888   5.8372   0.2342   5.6811   0.3413   5.9761   0.3219   23.707   0.7199   24.335   0.6614 -0.6280613 0.9775930 
1 1 1   16   28   32 o   7.1174   1.3338   0.5712   0.1932   0.5342   0.2832   0.6035   0.2643   6.8876   1.9610   7.3471   1.8086 -0.4595003 2.667660 
1 1 1   16   28   33 o   8.6998   1.1212   0.8371   0.1873   0.7165   0.2808   0.9337   0.2513   7.9703   1.8034   9.4293   1.3328 -1.458922 2.242474 
1 1 1   16   28   34 o   19.879   0.4486   3.9984   0.1781   3.9236   0.2451   4.0821   0.2593   19.687   0.6226   20.072   0.6460 -0.3844471 0.8971900 
1 1 1   16   28   35 o   16.660   0.4894   2.8394   0.1620   3.0605   0.2233   2.5934   0.2355   17.368   0.6428   15.951   0.7381 1.416715 0.9787704 
1 1 1   16   28   36 o   3.9298   1.1518   0.0555   0.1530  -0.0500   0.2113   0.1717   0.2218   3.3957   1.5172   4.4638   1.7334 -1.068094 2.303600 
1 1 1   16   28   37 o   4.8448   1.1757   0.2559   0.1370   0.2572   0.1815   0.2542   0.2088   4.8273   1.6063   4.8624   1.7173 -0.3508663E-01 2.351496 
1 1 1   16   28   38 o   5.1893   1.1318   0.3105   0.1286   0.3061   0.1735   0.3159   0.1916   5.1562   1.5543   5.2225   1.6455 -0.6620932E-01 2.263524 
1 1 1   16   28   39 o   14.016   0.4779   1.9974   0.1292   1.9481   0.1616   2.0847   0.2149   13.823   0.5846   14.208   0.7562 -0.3854103 0.9558180 
1 1 1   16   28   40 o   3.9784   1.0764   0.1499   0.1199   0.1756   0.1690   0.1240   0.1701   4.1387   1.5354   3.8182   1.5090 0.3205554 2.152804 
1 1 1   16   28   41 o   11.375   0.5267   1.3531   0.1189   1.2128   0.1720   1.4816   0.1646   10.775   0.7981   11.975   0.6874 -1.200547 1.053332 
1 1 1   16   28   42 o   4.2772   0.9984   0.2130   0.0989   0.1961   0.1345   0.2329   0.1461   4.1242   1.3824   4.4301   1.4408 -0.3058395 1.996748 
1 1 1   16   28   43 o   2.8244   0.8754   0.0082   0.0950   0.0240   0.1305  -0.0096   0.1387   2.8723   1.2410   2.7764   1.2351 0.9589100E-01 1.750869 
1 1 1   16   28   44 o   2.3628   0.7750  -0.0900   0.0890  -0.1657   0.1203   0.0016   0.1324   1.9895   0.9649   2.7360   1.2131 -0.7465203 1.550020 
1 1 1   16   28   45 o   3.4918   0.8308   0.1021   0.0812  -0.0305   0.1089   0.2679   0.1218   2.3466   1.0660   4.6369   1.2745 -2.290220 1.661528 
1 1 1   16   28   46 o   3.3522   0.8690   0.1233   0.0760   0.1065   0.1017   0.1446   0.1143   3.1730   1.1882   3.5314   1.2683 -0.3584030 1.737938 
1 1 1   16   28   47 o   4.6340   0.7182   0.2512   0.0666   0.3183   0.0928   0.1798   0.0956   5.3992   0.8589   3.8688   1.1512 1.530375 1.436342 
1 1 1   16   28   48 o   4.5241   0.6903   0.2385   0.0624   0.3132   0.0871   0.1598   0.0895   5.3806   0.8093   3.6677   1.1184 1.712899 1.380518 
1 1 1   16   28   49 o   6.6515   0.4227   0.4644   0.0559   0.4896   0.0763   0.4353   0.0820   6.8664   0.5559   6.4367   0.6370 0.4296670 0.8454628 
1 1 1   16   28   50 o   5.6595   0.4606   0.3385   0.0518   0.3524   0.0707   0.3223   0.0762   5.8038   0.6090   5.5151   0.6912 0.2886620 0.9211962 
1 1 1   16   28   51 o   3.3282   0.7195   0.1266   0.0532   0.0972   0.0743   0.1576   0.0763   2.9793   1.0270   3.6772   1.0081 -0.6979516 1.439087 
1 1 1   16   28   52 o   1.8061   0.5969  -0.0606   0.0540  -0.0875   0.0792  -0.0371   0.0739   1.7255   0.8241   1.8868   0.8636 -0.1613855 1.193724 
1 1 1   16   28   53 o   2.4471   0.6855   0.0470   0.0498   0.0437   0.0707   0.0502   0.0700   2.4209   0.9678   2.4734   0.9711 -0.5252385E-01 1.370969 
1 1 1   16   28   54 o   2.2548   0.6615   0.0253   0.0494   0.0085   0.0721   0.0402   0.0677   2.1494   0.9254   2.3601   0.9455 -0.2106388 1.323026 
1 1 1   16   28   55 o   2.9061   0.6555   0.0945   0.0430   0.1021   0.0565   0.0839   0.0663   3.0117   0.8823   2.8006   0.9696 0.2111070 1.310940 
1 1 1   16   29    0 o   27.482   0.9248   7.6397   0.7153   7.6397   0.7153   7.6397   0.7153   27.482   1.3078   27.482   1.3078 0.000000 0.000000 
1 1 1   16   29    1 o   30.951   0.7685   9.6410   0.4755   9.2342   0.6669   10.061   0.6780   30.284   1.1011   31.617   1.0722 -1.332994 1.536915 
1 1 1   16   29    2 o   35.218   0.6907   12.469   0.4864   12.198   0.6842   12.746   0.6917   34.830   0.9822   35.607   0.9713 -0.7768173 1.381356 
1 1 1   16   29    3 f   12.062   1.8272   1.5640   0.4275   1.4782   0.6020   1.6512   0.6071   11.709   2.6346   12.416   2.5325 -0.7066450 3.654428 
1 1 1   16   29    4 o   16.880   1.2971   2.8701   0.4352   2.5198   0.5811   3.3176   0.6567   15.718   1.8485   18.041   1.8201 -2.322816 2.594200 
1 1 1   16   29    5 o   26.004   0.8455   6.8107   0.4377   5.9500   0.6061   7.7481   0.6326   24.281   1.2482   27.728   1.1407 -3.447853 1.690902 
1 1 1   16   29    6 o   17.859   1.1733   3.2419   0.4189   3.1088   0.5869   3.3800   0.5981   17.483   1.6786   18.236   1.6399 -0.7534657 2.346701 
1 1 1   16   29    7 o   40.791   0.6257   16.737   0.5095   17.011   0.7025   16.433   0.7400   41.150   0.8536   40.432   0.9151 0.7187386 1.251389 
1 1 1   16   29    8 o   49.346   0.5919   24.461   0.5841   24.355   0.8268   24.566   0.8253   49.239   0.8396   49.453   0.8344 -0.2139320 1.183721 
1 1 1   16   29    9 o   7.3515   1.9409   0.4443   0.3869   0.5657   0.5435   0.3197   0.5508   7.7848   2.7683   6.9181   2.7211 0.8667026 3.881729 
1 1 1   16   29   10 o   18.919   1.0470   3.6340   0.3956   3.6403   0.5453   3.6270   0.5748   18.944   1.4392   18.893   1.5212 0.5029297E-01 2.094075 
1 1 1   16   29   11 o   20.897   0.9490   4.4204   0.3965   4.3180   0.5505   4.5308   0.5714   20.648   1.3332   21.147   1.3510 -0.4991112 1.898057 
1 1 1   16   29   12 o   26.641   0.7628   7.1559   0.4063   7.0409   0.5650   7.2791   0.5847   26.422   1.0692   26.861   1.0883 -0.4390545 1.525644 
1 1 1   16   29   13 o   36.539   0.6088   13.428   0.4448   13.412   0.6224   13.444   0.6359   36.520   0.8521   36.558   0.8697 -0.3841019E-01 1.217565 
1 1 1   16   29   14 o   28.686   0.7000   8.2915   0.4014   7.9568   0.5625   8.6387   0.5730   28.094   1.0012   29.278   0.9785 -1.184425 1.399938 
1 1 1   16   29   15 o   18.201   0.9842   3.3655   0.3582   3.2581   0.5012   3.4778   0.5121   17.903   1.3997   18.500   1.3840 -0.5971489 1.968449 
1 1 1   16   29   16 o   17.275   1.0221   3.0398   0.3531   3.0140   0.5011   3.0653   0.4977   17.200   1.4566   17.351   1.4343 -0.1504650 2.044247 
1 1 1   16   29   17 o   31.145   0.6159   9.7688   0.3836   9.7635   0.5392   9.7743   0.5459   31.138   0.8659   31.153   0.8762 -0.1463699E-01 1.231832 
1 1 1   16   29   18 o   21.057   0.8907   4.4619   0.3734   5.0260   0.5601   4.0108   0.5009   22.244   1.2590   19.870   1.2603 2.373466 1.781426 
1 1 1   16   29   19 o   11.715   1.5446   1.4890   0.3496   1.2707   0.5171   1.6727   0.4743   10.734   2.4603   12.696   1.8680 -1.962609 3.089150 
1 1 1   16   29   20 o   6.2347   1.7607   0.2137   0.3371   0.4298   0.4987   0.0318   0.4574   6.9982   2.6290   5.4712   2.3428 1.526944 3.521404 
1 1 1   16   29   21 o   7.5384   1.8946   0.5673   0.3594   0.5707   0.5267   0.5643   0.4915   7.5930   2.7227   7.4838   2.6354 0.1092257 3.789273 
1 1 1   16   29   22 o   6.8327   1.7918   0.4175   0.3274   0.5331   0.4823   0.3188   0.4458   7.3165   2.6071   6.3488   2.4589 0.9676561 3.583691 
1 1 1   16   29   23 o   6.2568   1.7193   0.3075   0.3088   0.3286   0.4368   0.2865   0.4365   6.3370   2.4382   6.1766   2.4246 0.1603680 3.438532 
1 1 1   16   29   24 o   7.0030   1.6098   0.5107   0.2714   0.7217   0.3744   0.2771   0.3939   8.0560   2.2426   5.9500   2.3100 2.106011 3.219552 
1 1 1   16   29   25 o   8.8933   1.6342   0.8862   0.2925   0.8150   0.3936   0.9739   0.4371   8.5123   2.2696   9.2743   2.3520 -0.7620792 3.268478 
1 1 1   16   29   26 o   22.604   0.6205   5.1744   0.2803   5.4093   0.4049   4.9581   0.3885   23.096   0.8765   22.111   0.8785 0.9849052 1.240953 
1 1 1   16   29   27 o   7.5590   1.5222   0.6417   0.2461   0.4884   0.3504   0.7910   0.3458   6.7283   2.2317   8.3897   2.0706 -1.661374 3.044321 
1 1 1   16   29   28 o   7.1748   1.4976   0.5769   0.2324   0.4697   0.3285   0.6841   0.3287   6.5719   2.1609   7.7778   2.0741 -1.205892 2.995241 
1 1 1   16   29   29 o   11.919   0.9583   1.4887   0.2257   1.2131   0.3145   1.7811   0.3240   10.736   1.4647   13.103   1.2362 -2.367077 1.916685 
1 1 1   16   29   30 o   4.1880   1.2694   0.0245   0.1924  -0.0545   0.2814   0.0938   0.2636   3.9698   1.7632   4.4062   1.8265 -0.4364054 2.538719 
1 1 1   16   29   31 o   7.1097   1.2855   0.5827   0.1886   0.4056   0.2695   0.7528   0.2641   6.0149   1.9572   8.2044   1.6673 -2.189461 2.571088 
1 1 1   16   29   32 o   13.218   0.6875   1.8045   0.1811   1.8045   0.2678   1.8045   0.2457   13.200   1.0144   13.237   0.9282 -0.3719330E-01 1.374929 
1 1 1   16   29   33 o   4.0124   1.2111   0.0477   0.1716   0.0482   0.2519   0.0473   0.2343   4.0715   1.7408   3.9533   1.6843 0.1181440 2.422213 
1 1 1   16   29   34 o   8.5860   0.9098   0.7842   0.1555   0.8895   0.2318   0.6980   0.2098   9.1125   1.2719   8.0596   1.3014 1.052927 1.819690 
1 1 1   16   29   35 o   11.456   0.6269   1.3707   0.1423   1.5792   0.2011   1.1617   0.2013   12.368   0.8128   10.545   0.9545 1.822726 1.253733 
1 1 1   16   29   36 o   4.8945   1.1467   0.2701   0.1296   0.2480   0.1706   0.3003   0.1995   4.6952   1.5571   5.0938   1.6838 -0.3986230 2.293441 
1 1 1   16   29   37 o   15.570   0.3963   2.4622   0.1227   2.4003   0.1642   2.5406   0.1847   15.362   0.5345   15.778   0.5853 -0.4163752 0.7925819 
1 1 1   16   29   38 o   12.945   0.4840   1.7392   0.1212   1.7779   0.1542   1.6766   0.1960   13.187   0.5847   12.703   0.7714 0.4840155 0.9679357 
1 1 1   16   29   39 o   7.3304   0.7258   0.5780   0.1059   0.5666   0.1428   0.5920   0.1580   7.2730   0.9816   7.3878   1.0694 -0.1148753 1.451607 
1 1 1   16   29   40 o   6.9662   0.7567   0.5671   0.0959   0.7497   0.1310   0.3567   0.1406   8.4407   0.7762   5.4917   1.2991 2.948987 1.513302 
1 1 1   16   29   41 o   2.8041   0.8689   0.0059   0.0944  -0.0376   0.1367   0.0456   0.1306   2.6263   1.1934   2.9818   1.2633 -0.3554895 1.737890 
1 1 1   16   29   42 o   3.9956   0.9241   0.1881   0.0871   0.1254   0.1169   0.2665   0.1306   3.3939   1.2732   4.5973   1.3396 -1.203428 1.848127 
1 1 1   16   29   43 f   6.7623   0.6031   0.5032   0.0806   0.5488   0.1099   0.4503   0.1185   7.1490   0.7688   6.3756   0.9296 0.7733912 1.206280 
1 1 1   16   29   44 o   6.7697   0.6752   0.5329   0.0832   0.5905   0.1057   0.4392   0.1348   7.4542   0.7093   6.0852   1.1492 1.369092 1.350414 
1 1 1   16   29   45 o   6.2229   0.5541   0.4141   0.0687   0.3709   0.0933   0.4655   0.1016   5.8635   0.7952   6.5822   0.7718 -0.7186708 1.108166 
1 1 1   16   29   46 o   5.4016   0.6086   0.3187   0.0655   0.3185   0.0893   0.3190   0.0965   5.4186   0.8239   5.3846   0.8959 0.3404522E-01 1.217101 
1 1 1   16   29   47 o   2.8053   0.7659   0.0694   0.0630   0.1047   0.0861   0.0286   0.0926   3.0966   1.1017   2.5140   1.0644 0.5825219 1.531883 
1 1 1   16   29   48 o   4.7462   0.6155   0.2547   0.0562   0.3028   0.0774   0.2011   0.0817   5.3306   0.7257   4.1619   0.9942 1.168712 1.230927 
1 1 1   16   29   49 o   2.4996   0.6939   0.0399   0.0549   0.0925   0.0751  -0.0203   0.0804   2.9307   1.0304   2.0685   0.9298 0.8621769 1.387898 
1 1 1   16   29   50 f   2.1020   0.6567  -0.0078   0.0534  -0.0158   0.0694   0.0038   0.0835   1.9488   0.8702   2.2552   0.9838 -0.3064619 1.313437 
1 1 1   16   29   51 o   2.3836   0.6815   0.0389   0.0503   0.0437   0.0708   0.0341   0.0715   2.4224   0.9684   2.3448   0.9591 0.7763314E-01 1.362999 
1 1 1   16   29   52 o   1.9039   0.6095  -0.0309   0.0508  -0.0016   0.0711  -0.0614   0.0725   2.0668   0.9047   1.7409   0.8168 0.3258829 1.218906 
1 1 1   16   29   53 o   3.1764   0.6641   0.1146   0.0460   0.1407   0.0647   0.0880   0.0654   3.5078   0.9133   2.8451   0.9645 0.6627021 1.328261 
1 1 1   16   30    0 o   32.696   0.6483   10.752   0.5985   10.752   0.5985   10.752   0.5985   32.696   0.9168   32.696   0.9168 0.000000 0.000000 
1 1 1   16   30    1 o   20.705   0.9948   4.3149   0.4072   4.6163   0.6337   4.1030   0.5314   21.295   1.4878   20.114   1.3209 1.181246 1.989561 
1 1 1   16   30    2 o   20.755   0.9066   4.3671   0.3751   4.8334   0.5364   3.9209   0.5247   21.851   1.2274   19.659   1.3345 2.191959 1.813149 
1 1 1   16   30    3 o   25.040   0.7745   6.3251   0.3873   5.8422   0.5388   6.8409   0.5570   24.047   1.1203   26.033   1.0697 -1.986113 1.549002 
1 1 1   16   30    4 o   23.466   0.8363   5.5576   0.3919   5.9902   0.5685   5.1656   0.5411   24.338   1.1679   22.594   1.1974 1.743462 1.672682 
1 1 1   16   30    5 o   7.6573   1.8902   0.5712   0.3558   0.5923   0.4778   0.5450   0.5331   7.6851   2.6059   7.6295   2.7388 0.5560780E-01 3.780476 
1 1 1   16   30    6 o   21.723   0.8564   4.7760   0.3718   4.5184   0.5204   5.0446   0.5313   21.120   1.2320   22.326   1.1898 -1.205648 1.712704 
1 1 1   16   30    7 o   18.870   0.9890   3.6243   0.3729   3.7346   0.5223   3.5095   0.5327   19.171   1.3621   18.568   1.4344 0.6026936 1.978061 
1 1 1   16   30    8 o   32.496   0.6180   10.631   0.4016   10.587   0.5646   10.677   0.5715   32.428   0.8705   32.564   0.8774 -0.1357880 1.236014 
1 1 1   16   30    9 o   17.540   0.9938   3.1356   0.3480   3.3430   0.4920   2.9279   0.4923   18.132   1.3568   16.949   1.4524 1.183552 1.987574 
1 1 1   16   30   10 o   19.780   0.8735   3.9647   0.3454   3.8487   0.4789   4.0905   0.4985   19.480   1.2292   20.080   1.2414 -0.5999775 1.747046 
1 1 1   16   30   11 o   11.882   1.4196   1.4914   0.3285   1.3348   0.4642   1.6485   0.4649   11.133   2.1620   12.631   1.8403 -1.497831 2.839186 
1 1 1   16   30   12 o   36.923   0.5558   13.719   0.4104   13.702   0.5748   13.737   0.5860   36.901   0.7789   36.944   0.7931 -0.4360962E-01 1.111618 
1 1 1   16   30   13 o   31.533   0.6099   10.024   0.3846   9.9880   0.5482   10.060   0.5397   31.474   0.8709   31.592   0.8542 -0.1174965 1.219868 
1 1 1   16   30   14 o   14.968   1.1159   2.2987   0.3330   2.5703   0.4835   2.0536   0.4592   15.820   1.5280   14.116   1.6267 1.703820 2.231771 
1 1 1   16   30   15 o   18.802   0.8903   3.5803   0.3337   3.9796   0.4947   3.2470   0.4520   19.759   1.2518   17.844   1.2664 1.915064 1.780682 
1 1 1   16   30   16 o   10.844   1.5252   1.2803   0.3184   1.3364   0.4681   1.2319   0.4345   11.055   2.1949   10.633   2.1183 0.4225302 3.050385 
1 1 1   16   30   17 o   25.525   0.7585   6.6045   0.3867   6.8556   0.5648   6.3830   0.5305   25.975   1.0872   25.074   1.0579 0.9007778 1.517014 
1 1 1   16   30   18 o   21.322   0.8085   4.6352   0.3442   4.5336   0.4977   4.7285   0.4766   21.085   1.1801   21.559   1.1054 -0.4741764 1.616955 
1 1 1   16   30   19 o   17.874   0.9187   3.2755   0.3283   3.1776   0.4632   3.3743   0.4654   17.600   1.3160   18.148   1.2823 -0.5482101 1.837418 
1 1 1   16   30   20 o   12.512   1.1287   1.6195   0.2816   1.4855   0.3819   1.7793   0.4170   11.948   1.5981   13.077   1.5943 -1.129481 2.257357 
1 1 1   16   30   21 o   22.747   0.6089   5.2402   0.2770   5.1751   0.3922   5.3051   0.3913   22.604   0.8675   22.890   0.8547 -0.2863350 1.217808 
1 1 1   16   30   22 o   4.1047   1.3467  -0.2695   0.2637  -0.2394   0.3883  -0.2952   0.3592   4.2669   1.9641   3.9425   1.8430 0.3244030 2.693390 
1 1 1   16   30   23 o   7.8262   1.4791   0.6819   0.2362   0.7846   0.3499   0.5959   0.3202   8.3499   2.0963   7.3025   2.0873 1.047368 2.958284 
1 1 1   16   30   24 o   6.9438   1.4815   0.5428   0.2281   0.4014   0.3445   0.6532   0.3044   6.2547   2.2061   7.6330   1.9781 -1.378302 2.963039 
1 1 1   16   30   25 o   6.0691   1.4320   0.3844   0.2199   0.1391   0.3362   0.5678   0.2907   5.0388   2.0731   7.0994   1.9759 -2.060637 2.863956 
1 1 1   16   30   26 o   7.3280   1.3791   0.6204   0.2165   0.8403   0.2979   0.3743   0.3151   8.6819   1.7767   5.9740   2.1096 2.707851 2.758111 
1 1 1   16   30   27 o   13.925   0.7691   2.0055   0.2140   2.1109   0.3071   1.9060   0.2985   14.286   1.0749   13.564   1.1002 0.7217922 1.538163 
1 1 1   16   30   28 o   5.4091   1.4006   0.2950   0.1981   0.2740   0.2762   0.3172   0.2843   5.2841   1.9623   5.5342   1.9989 -0.2500739 2.801117 
1 1 1   16   30   29 o   9.8989   0.9951   1.0468   0.1956   1.2153   0.2831   0.8930   0.2705   10.697   1.3234   9.1004   1.4865 1.596879 1.990201 
1 1 1   16   30   30 f   4.8526   1.3450   0.1871   0.1964   0.0588   0.2774   0.3162   0.2782   4.2647   1.8252   5.4405   1.9761 -1.175766 2.690027 
1 1 1   16   30   31 o   6.6932   1.2924   0.5314   0.1780   0.5005   0.2486   0.5640   0.2550   6.4923   1.8337   6.8942   1.8216 -0.4018455 2.584768 
1 1 1   16   30   32 o   10.376   0.8609   1.1517   0.1776   1.1767   0.2668   1.1319   0.2380   10.441   1.2775   10.310   1.1544 0.1309290 1.721796 
1 1 1   16   30   33 o   4.2697   1.2075   0.1515   0.1563   0.1678   0.2161   0.1337   0.2263   4.3326   1.7044   4.2069   1.7109 0.1257200 2.414928 
1 1 1   16   30   34 o   4.7508   1.1945   0.2524   0.1435   0.2158   0.2108   0.2840   0.1960   4.5496   1.7093   4.9520   1.6690 -0.4024434 2.389056 
1 1 1   16   30   35 o   4.3236   1.1396   0.1822   0.1404   0.2923   0.1912   0.0535   0.2066   4.9743   1.6486   3.6730   1.5737 1.301332 2.279174 
1 1 1   16   30   36 f   7.6240   0.7480   0.6258   0.1130   0.6187   0.1496   0.6352   0.1723   7.6118   0.9828   7.6362   1.1279 -0.2446651E-01 1.495985 
1 1 1   16   30   37 o   9.2206   0.6663   0.9655   0.1133   1.1152   0.1439   0.7210   0.1838   10.361   0.6942   8.0803   1.1375 2.280617 1.332639 
1 1 1   16   30   38 o   5.4046   0.9485   0.3505   0.1038   0.2599   0.1426   0.4529   0.1515   4.6069   1.4131   6.2022   1.2655 -1.595215 1.896970 
1 1 1   16   30   39 o   9.5809   0.5174   0.9738   0.0989   0.9279   0.1425   1.0166   0.1374   9.3393   0.7627   9.8225   0.6994 -0.4831848 1.034832 
1 1 1   16   30   40 o   6.0283   0.7417   0.4151   0.0873   0.3739   0.1195   0.4624   0.1279   5.6427   1.0982   6.4139   0.9972 -0.7712059 1.483415 
1 1 1   16   30   41 o   8.3018   0.5094   0.7335   0.0846   0.7173   0.1182   0.7506   0.1211   8.2081   0.7197   8.3955   0.7211 -0.1873608 1.018825 
1 1 1   16   30   42 o   5.4629   0.7468   0.3479   0.0785   0.3617   0.1091   0.3331   0.1131   5.6103   1.0088   5.3156   1.1013 0.2946601 1.493546 
1 1 1   16   30   43 o   5.1681   0.7131   0.3105   0.0715   0.3722   0.0989   0.2429   0.1035   5.8457   0.8458   4.4906   1.1484 1.355108 1.426210 
1 1 1   16   30   44 o   2.9859   0.8239   0.0822   0.0713   0.0615   0.0971   0.1063   0.1049   2.7869   1.1255   3.1849   1.2036 -0.3980403 1.647864 
1 1 1   16   30   45 o   4.1116   0.7058   0.1989   0.0634   0.2929   0.0877   0.0958   0.0918   5.1862   0.8452   3.0370   1.1305 2.149144 1.411570 
1 1 1   16   30   46 o   2.6361   0.7302   0.0424   0.0614   0.1116   0.0858  -0.0304   0.0880   3.1628   1.1021   2.1093   0.9582 1.053546 1.460435 
1 1 1   16   30   47 o   2.2180   0.6624  -0.0123   0.0554  -0.0860   0.0760   0.0710   0.0808   1.6861   0.8059   2.7499   1.0514 -1.063740 1.324749 
1 1 1   16   30   48 o   2.7468   0.7136   0.0726   0.0525   0.0445   0.0729   0.1029   0.0756   2.4487   0.9810   3.0449   1.0367 -0.5962307 1.427282 
1 1 1   16   30   49 o   2.1377   0.6479   0.0092   0.0495  -0.0016   0.0682   0.0214   0.0721   2.0277   0.8867   2.2478   0.9448 -0.2200613 1.295775 
1 1 1   16   30   50 o   2.4171   0.6584   0.0451   0.0470   0.0787   0.0652   0.0088   0.0679   2.7352   0.9604   2.0989   0.9008 0.6362798 1.316795 
1 1 1   16   30   51 o   2.2950   0.6251   0.0411   0.0411   0.0219   0.0559   0.0635   0.0604   2.0548   0.8456   2.5352   0.9209 -0.4804106 1.250227 
1 1 1   16   30   52 o   2.5616   0.5865   0.0669   0.0368   0.1043   0.0518   0.0288   0.0522   3.0472   0.8280   2.0759   0.8308 0.9713347 1.172966 
1 1 1   16   31    0 o   17.923   0.9795   3.3047   0.4907   3.3047   0.4907   3.3047   0.4907   17.923   1.3852   17.923   1.3852 0.000000 0.000000 
1 1 1   16   31    1 o   17.329   0.9725   3.0699   0.3370   3.1219   0.4759   3.0176   0.4773   17.480   1.3612   17.178   1.3893 0.3022041 1.944993 
1 1 1   16   31    2 o   6.4672   1.8205   0.2839   0.3519   0.1665   0.5613   0.3599   0.4516   6.3672   2.6541   6.5672   2.4926 -0.1999516 3.641038 
1 1 1   16   31    3 o   15.229   1.1124   2.3973   0.3364   2.7263   0.4764   2.0703   0.4750   16.305   1.4609   14.153   1.6780 2.152486 2.224879 
1 1 1   16   31    4 o   17.876   0.9486   3.2664   0.3390   3.2152   0.4841   3.3157   0.4749   17.732   1.3651   18.021   1.3175 -0.2885952 1.897210 
1 1 1   16   31    5 o   16.549   1.0379   2.8165   0.3415   3.1995   0.4874   2.4473   0.4786   17.681   1.3783   15.417   1.5521 2.264811 2.075759 
1 1 1   16   31    6 o   20.403   0.8165   4.2331   0.3327   4.2380   0.4579   4.2275   0.4841   20.426   1.1208   20.381   1.1877 0.4491234E-01 1.633035 
1 1 1   16   31    7 o   18.102   0.8776   3.3441   0.3174   3.3987   0.4412   3.2856   0.4570   18.265   1.2077   17.940   1.2738 0.3248463 1.755277 
1 1 1   16   31    8 o   12.020   1.3982   1.5434   0.3254   1.5838   0.4372   1.4933   0.4874   12.332   1.7725   11.708   2.1630 0.6243114 2.796426 
1 1 1   16   31    9 o   25.135   0.6923   6.3931   0.3474   5.8800   0.4836   6.9404   0.4994   24.086   1.0038   26.185   0.9537 -2.099005 1.384613 
1 1 1   16   31   10 o   11.701   1.3671   1.4378   0.3197   1.4884   0.4635   1.3918   0.4414   11.892   1.9489   11.509   1.9178 0.3832884 2.734250 
1 1 1   16   31   11 o   21.641   0.7862   4.7660   0.3400   4.7487   0.4899   4.7821   0.4722   21.596   1.1344   21.687   1.0888 -0.9109497E-01 1.572312 
1 1 1   16   31   12 o   12.665   1.3887   1.7276   0.3392   1.4532   0.4834   1.9936   0.4760   11.507   2.1796   13.824   1.7216 -2.317410 2.777493 
1 1 1   16   31   13 o   14.899   1.1452   2.3084   0.3389   2.6615   0.4874   1.9777   0.4716   16.037   1.5196   13.761   1.7137 2.275743 2.290411 
1 1 1   16   31   14 o   12.632   1.3584   1.7377   0.3215   2.3133   0.4603   1.1894   0.4492   14.932   1.5412   10.331   2.2373 4.600384 2.716728 
1 1 1   16   31   15 o   15.374   1.0477   2.4493   0.3221   2.3750   0.4517   2.5261   0.4593   15.133   1.4925   15.615   1.4707 -0.4821062 2.095376 
1 1 1   16   31   16 o   4.8070   1.4877  -0.0336   0.2716  -0.0734   0.3669   0.0147   0.4039   4.5669   2.0227   5.0472   2.1821 -0.4802489 2.975414 
1 1 1   16   31   17 f   15.864   0.8171   2.5812   0.2588   2.3909   0.3648   2.7739   0.3671   15.262   1.1951   16.467   1.1147 -1.204556 1.634199 
1 1 1   16   31   18 o   11.932   1.0235   1.4823   0.2440   1.5013   0.3393   1.4621   0.3512   12.022   1.4109   11.841   1.4831 0.1810808 2.047010 
1 1 1   16   31   19 o   25.267   0.5376   6.4579   0.2711   6.4325   0.3714   6.4868   0.3966   25.223   0.7362   25.311   0.7835 -0.8774948E-01 1.075104 
1 1 1   16   31   20 o   5.8673   1.4923   0.3395   0.2241   0.2965   0.3132   0.3846   0.3207   5.6363   2.0902   6.0983   2.1305 -0.4619842 2.984629 
1 1 1   16   31   21 o   12.424   0.9119   1.6140   0.2252   1.4829   0.3268   1.7326   0.3108   11.909   1.3723   12.939   1.2011 -1.030108 1.823715 
1 1 1   16   31   22 o   19.718   0.5546   3.9523   0.2187   4.0906   0.3109   3.8170   0.3076   20.063   0.7749   19.373   0.7938 0.6901512 1.109296 
1 1 1   16   31   23 o   10.389   0.9142   1.1325   0.1899   1.1593   0.2715   1.1068   0.2658   10.510   1.2916   10.268   1.2943 0.2418070 1.828467 
1 1 1   16   31   24 o   13.030   0.7306   1.7572   0.1902   1.7097   0.2718   1.8028   0.2663   12.847   1.0580   13.213   1.0078 -0.3661394 1.461192 
1 1 1   16   31   25 o   9.2199   1.0118   0.9253   0.1771   1.1957   0.2563   0.6782   0.2450   10.673   1.2005   7.7673   1.6290 2.905234 2.023595 
1 1 1   16   31   26 o   3.4469   1.0833  -0.1662   0.1674  -0.4605   0.2389   0.1176   0.2346   2.6188   1.2898   4.2751   1.7408 -1.656373 2.166579 
1 1 1   16   31   27 o   16.451   0.5516   2.7631   0.1808   2.9031   0.2703   2.6497   0.2431   16.814   0.8039   16.088   0.7557 0.7259598 1.103284 
1 1 1   16   31   28 o   11.101   0.7571   1.2919   0.1675   1.3539   0.2499   1.2414   0.2256   11.324   1.1035   10.878   1.0369 0.4467278 1.514212 
1 1 1   16   31   29 o   15.048   0.5451   2.3458   0.1630   2.1195   0.2358   2.5526   0.2254   14.318   0.8235   15.777   0.7144 -1.458785 1.090216 
1 1 1   16   31   30 o   5.6373   1.2149   0.3783   0.1490   0.3906   0.2200   0.3679   0.2025   5.7054   1.7562   5.5691   1.6792 0.1362882 2.429837 
1 1 1   16   31   31 o   6.2173   1.1496   0.4564   0.1478   0.6060   0.2175   0.3280   0.2015   7.1812   1.5579   5.2535   1.6911 1.927749 2.299293 
1 1 1   16   31   32 o   5.3009   1.1418   0.3369   0.1337   0.3955   0.1872   0.2760   0.1910   5.7406   1.5812   4.8611   1.6477 0.8795242 2.283653 
1 1 1   16   31   33 o   14.678   0.5110   2.2612   0.1470   2.0591   0.2252   2.4112   0.1940   14.040   0.8019   15.316   0.6334 -1.276554 1.021900 
1 1 1   16   31   34 o   6.8000   0.9733   0.5401   0.1267   0.5196   0.1668   0.5681   0.1949   6.7071   1.2893   6.8929   1.4584 -0.1857634 1.946632 
1 1 1   16   31   35 o   4.3949   1.0421   0.2261   0.1107   0.1537   0.1517   0.3087   0.1619   3.8119   1.4454   4.9779   1.5017 -1.166040 2.084291 
1 1 1   16   31   36 o   3.1674   0.9611   0.0500   0.1091   0.0561   0.1484   0.0427   0.1610   3.1590   1.3429   3.1757   1.3754 -0.1677775E-01 1.922269 
1 1 1   16   31   37 f   3.8705   0.9583   0.1835   0.0926   0.2085   0.1212   0.1486   0.1436   4.1011   1.3106   3.6398   1.3985 0.4612844 1.916653 
1 1 1   16   31   38 o   3.9607   0.9207   0.1971   0.0884   0.2476   0.1147   0.1232   0.1388   4.4788   1.2390   3.4427   1.3622 1.036111 1.841403 
1 1 1   16   31   39 o   7.0674   0.5589   0.5373   0.0789   0.4951   0.1091   0.5834   0.1141   6.7670   0.8063   7.3677   0.7742 -0.6007285 1.117821 
1 1 1   16   31   40 o   10.030   0.3689   1.0418   0.0738   1.0678   0.1018   1.0130   0.1072   10.176   0.5002   9.8850   0.5425 0.2906847 0.7378893 
1 1 1   16   31   41 o   4.1549   0.8182   0.2084   0.0707   0.1891   0.0993   0.2281   0.1006   3.9555   1.1725   4.3543   1.1415 -0.3987973 1.636383 
1 1 1   16   31   42 o   2.4004   0.7410  -0.0223   0.0698   0.0690   0.1069  -0.0903   0.0922   2.9097   1.1785   1.8912   0.8986 1.018491 1.481989 
1 1 1   16   31   43 o   3.1023   0.7806   0.1052   0.0611   0.1062   0.0867   0.1041   0.0862   3.1131   1.1056   3.0914   1.1024 0.2169561E-01 1.561288 
1 1 1   16   31   44 o   3.0098   0.7590   0.0944   0.0587   0.1288   0.0849   0.0628   0.0813   3.3396   1.0984   2.6800   1.0477 0.6596110 1.517913 
1 1 1   16   31   45 o   3.4531   0.7263   0.1385   0.0570   0.1894   0.0784   0.0814   0.0831   4.0449   0.9787   2.8612   1.0734 1.183621 1.452621 
1 1 1   16   31   46 o   2.3581   0.6773   0.0267   0.0529   0.0724   0.0734  -0.0226   0.0762   2.7161   1.0109   2.0000   0.9017 0.7160468 1.354653 
1 1 1   16   31   47 o   2.3552   0.6819   0.0332   0.0510   0.0221   0.0691   0.0465   0.0757   2.2182   0.9282   2.4922   0.9991 -0.2740273 1.363722 
1 1 1   16   31   48 o   2.4300   0.6525   0.0529   0.0438   0.0537   0.0610   0.0521   0.0628   2.4315   0.9181   2.4286   0.9275 0.2872705E-02 1.305081 
1 1 1   16   31   49 o   2.4705   0.6267   0.0600   0.0395   0.0493   0.0547   0.0717   0.0571   2.3280   0.8716   2.6130   0.9006 -0.2849545 1.253307 
1 1 1   16   31   50 o   3.9174   0.4568   0.1658   0.0343   0.1943   0.0477   0.1353   0.0494   4.3266   0.5515   3.5081   0.7284 0.8185425 0.9136652 
1 1 1   16   32    0 o   4.7352   1.8695   0.3352   0.3686   0.3352   0.3686   0.3352   0.3686   4.7352   2.6439   4.7352   2.6439 0.000000 0.000000 
1 1 1   16   32    1 o   5.6685   1.5529   0.2317   0.2573   0.0898   0.3639   0.3735   0.3638   5.0858   2.1296   6.2513   2.2607 -1.165496 3.105794 
1 1 1   16   32    2 o   10.206   1.2860   1.1120   0.2569   1.1874   0.3671   1.0397   0.3596   10.643   1.7245   9.7696   1.9083 0.8736048 2.572035 
1 1 1   16   32    3 f   12.691   1.1276   1.6773   0.2831   1.6785   0.4325   1.6764   0.3746   12.657   1.7085   12.724   1.4719 -0.6674767E-01 2.255100 
1 1 1   16   32    4 o   9.4355   1.4102   0.9813   0.2581   1.0849   0.3646   0.8772   0.3656   9.9837   1.8944   8.8873   2.0895 1.096402 2.820363 
1 1 1   16   32    5 o   24.532   0.6248   6.0919   0.3058   6.1761   0.4498   6.0195   0.4169   24.680   0.9113   24.385   0.8549 0.2946091 1.249525 
1 1 1   16   32    6 o   6.3509   1.5927   0.3539   0.2681   0.6267   0.3912   0.1126   0.3680   7.5238   2.3476   5.1779   2.1531 2.345899 3.185388 
1 1 1   16   32    7 o   8.9768   1.6061   0.9087   0.2884   0.9501   0.4205   0.8720   0.3963   9.1609   2.2973   8.7927   2.2453 0.3681650 3.212282 
1 1 1   16   32    8 o   13.222   1.1784   1.9227   0.2871   1.3009   0.4155   2.4908   0.3972   10.889   1.9812   15.556   1.2766 -4.667240 2.356885 
1 1 1   16   32    9 o   12.422   1.1245   1.6162   0.2790   1.5353   0.3952   1.6965   0.3940   12.096   1.6337   12.747   1.5455 -0.6505919 2.248924 
1 1 1   16   32   10 o   10.821   1.3032   1.2642   0.2748   1.3921   0.3894   1.1375   0.3877   11.490   1.6946   10.153   1.9802 1.337510 2.606313 
1 1 1   16   32   11 o   13.244   0.9117   1.8057   0.2406   1.6026   0.3316   2.0314   0.3496   12.446   1.3322   14.042   1.2450 -1.596500 1.823392 
1 1 1   16   32   12 o   10.193   1.1848   1.1194   0.2338   1.2490   0.3253   0.9809   0.3362   10.935   1.4875   9.4512   1.8446 1.483582 2.369622 
1 1 1   16   32   13 o   11.226   1.0119   1.3212   0.2249   1.5317   0.3187   1.1122   0.3175   12.159   1.3104   10.293   1.5423 1.866364 2.023820 
1 1 1   16   32   14 o   6.4762   1.4421   0.4520   0.2135   0.3198   0.2975   0.5924   0.3066   5.7001   2.0461   7.2523   2.0327 -1.552196 2.884142 
1 1 1   16   32   15 o   10.331   1.0232   1.1177   0.2107   0.9976   0.2915   1.2490   0.3049   9.7336   1.4974   10.928   1.3949 -1.193887 2.046481 
1 1 1   16   32   16 o   13.377   0.7890   1.8542   0.2101   1.6886   0.3014   2.0105   0.2929   12.769   1.1803   13.985   1.0472 -1.215397 1.577921 
1 1 1   16   32   17 o   10.459   0.9469   1.1485   0.1977   1.0619   0.2775   1.2377   0.2817   10.043   1.3818   10.875   1.2950 -0.8326769 1.893788 
1 1 1   16   32   18 o   8.2662   1.2005   0.7642   0.1919   0.7208   0.2722   0.8070   0.2706   8.0008   1.7494   8.5317   1.6443 -0.5308371 2.400901 
1 1 1   16   32   19 o   13.709   0.6952   1.9367   0.1906   1.9325   0.2665   1.9410   0.2726   13.698   0.9727   13.720   0.9935 -0.2160358E-01 1.390340 
1 1 1   16   32   20 o   12.029   0.7787   1.5047   0.1872   1.4293   0.2615   1.5840   0.2681   11.714   1.1164   12.344   1.0860 -0.6305389 1.557482 
1 1 1   16   32   21 o   17.006   0.5636   2.9687   0.1905   2.8414   0.2815   3.0764   0.2588   16.645   0.8457   17.368   0.7451 -0.7230778 1.127108 
1 1 1   16   32   22 o   6.2905   1.2714   0.4596   0.1688   0.4068   0.2393   0.5119   0.2381   5.9382   1.8326   6.6428   1.7629 -0.7045908 2.542830 
1 1 1   16   32   23 o   3.3985   1.0917  -0.1050   0.1645  -0.0112   0.2324  -0.1990   0.2329   3.6941   1.6260   3.1029   1.4573 0.5912097 2.183491 
1 1 1   16   32   24 o   10.825   0.7230   1.2301   0.1550   1.0265   0.2163   1.4450   0.2222   9.8648   1.0964   11.784   0.9429 -1.919549 1.446054 
1 1 1   16   32   25 o   4.4889   1.1829   0.1965   0.1455   0.1222   0.2121   0.2627   0.2001   4.1017   1.6606   4.8761   1.6850 -0.7743797 2.365786 
1 1 1   16   32   26 o   4.3142   1.1280   0.1589   0.1382   0.3074   0.1991   0.0207   0.1920   5.1532   1.6821   3.4752   1.5034 1.677944 2.256043 
1 1 1   16   32   27 o   5.9048   1.1014   0.4114   0.1323   0.3808   0.1880   0.4414   0.1862   5.6710   1.5924   6.1386   1.5222 -0.4675756 2.202877 
1 1 1   16   32   28 o   4.3670   1.1115   0.2035   0.1257   0.1551   0.1801   0.2494   0.1754   4.0592   1.5649   4.6747   1.5788 -0.6155243 2.223001 
1 1 1   16   32   29 o   10.022   0.6100   1.0525   0.1222   1.0787   0.1763   1.0284   0.1695   10.138   0.8697   9.9064   0.8557 0.2317762 1.220089 
1 1 1   16   32   30 o   4.6641   1.0791   0.2575   0.1169   0.2226   0.1761   0.2849   0.1562   4.4315   1.5759   4.8968   1.4745 -0.4652777 2.158158 
1 1 1   16   32   31 f   3.7584   1.0389   0.1318   0.1132   0.1616   0.1671   0.1065   0.1538   3.9591   1.5121   3.5576   1.4250 0.4014997 2.077785 
1 1 1   16   32   32 o   8.7951   0.6192   0.8222   0.1082   0.8765   0.1644   0.7807   0.1437   9.0260   0.9108   8.5643   0.8392 0.4616499 1.238458 
1 1 1   16   32   33 o   4.1990   1.0104   0.2151   0.1030   0.2562   0.1426   0.1703   0.1489   4.5316   1.4179   3.8663   1.4399 0.6652505 2.020789 
1 1 1   16   32   34 o   3.4802   0.9581   0.1254   0.0972   0.0857   0.1401   0.1623   0.1350   3.2337   1.3354   3.7266   1.3741 -0.4929373 1.916132 
1 1 1   16   32   35 o   5.1103   0.9420   0.3220   0.0960   0.2826   0.1238   0.3813   0.1519   4.7634   1.2741   5.4571   1.3879 -0.6936655 1.884047 
1 1 1   16   32   36 o   4.7786   0.8810   0.2825   0.0855   0.3124   0.1206   0.2523   0.1213   5.0658   1.2057   4.4915   1.2849 0.5743370 1.762017 
1 1 1   16   32   37 f   3.6557   0.8565   0.1505   0.0791   0.0636   0.1113   0.2393   0.1124   2.9032   1.1932   4.4081   1.2291 -1.504879 1.713033 
1 1 1   16   32   38 o   5.4186   0.6790   0.3317   0.0718   0.3099   0.1029   0.3523   0.1001   5.1710   1.0313   5.6662   0.8836 -0.4952450 1.358043 
1 1 1   16   32   39 f   4.6191   0.7535   0.2526   0.0682   0.2721   0.0931   0.2300   0.1001   4.8611   0.9923   4.3770   1.1340 0.4840980 1.506903 
1 1 1   16   32   40 o   5.2143   0.6534   0.3032   0.0667   0.2830   0.0917   0.3259   0.0973   4.9844   0.9538   5.4442   0.8932 -0.4598055 1.306760 
1 1 1   16   32   41 o   3.1670   0.8004   0.1043   0.0678   0.1603   0.0943   0.0443   0.0976   3.6666   1.1545   2.6674   1.1088 0.9991109 1.600724 
1 1 1   16   32   42 o   3.1325   0.8158   0.1040   0.0682   0.1275   0.0940   0.0780   0.0989   3.3392   1.1550   2.9257   1.1524 0.4134204 1.631557 
1 1 1   16   32   43 f   3.1650   0.7812   0.1117   0.0610   0.1139   0.0856   0.1094   0.0868   3.1863   1.1021   3.1436   1.1076 0.4265952E-01 1.562453 
1 1 1   16   32   44 o   4.4951   0.6327   0.2262   0.0547   0.2537   0.0817   0.2039   0.0736   4.7478   0.8937   4.2424   0.8957 0.5053682 1.265310 
1 1 1   16   32   45 o   2.1993   0.6658   0.0042   0.0537  -0.0316   0.0748   0.0423   0.0771   1.9299   0.8785   2.4687   1.0006 -0.5388306 1.331516 
1 1 1   16   32   46 o   2.5670   0.6521   0.0637   0.0435   0.0892   0.0627   0.0402   0.0603   2.8505   0.9441   2.2835   0.8998 0.5669990 1.304217 
1 1 1   16   32   47 o   2.0171   0.5880   0.0094   0.0404  -0.0264   0.0554   0.0499   0.0589   1.6632   0.7568   2.3710   0.9001 -0.7078176 1.175992 
1 1 1   16   32   48 o   2.2523   0.6112   0.0416   0.0390   0.0284   0.0547   0.0552   0.0556   2.1016   0.8463   2.4031   0.8822 -0.3014810 1.222462 
1 1 1   16   33    0 o   5.9810   1.8397   0.5414   0.3199   0.5414   0.3199   0.5414   0.3199   5.9810   2.6018   5.9810   2.6018 0.000000 0.000000 
1 1 1   16   33    1 o   7.3082   1.4924   0.5977   0.2370   0.7876   0.3407   0.4198   0.3298   8.3265   2.0558   6.2899   2.1641 2.036600 2.984864 
1 1 1   16   33    2 f   4.8464   1.4183  -0.0133   0.2559  -0.4525   0.3833   0.3399   0.3436   3.7630   1.8012   5.9299   2.1914 -2.166850 2.836612 
1 1 1   16   33    3 o   10.613   1.2358   1.2311   0.2535   1.1038   0.3712   1.3423   0.3470   9.9475   1.9348   11.279   1.5381 -1.331261 2.471621 
1 1 1   16   33    4 o   12.050   1.0703   1.5127   0.2563   1.7633   0.3858   1.3148   0.3428   12.942   1.4906   11.158   1.5362 1.783476 2.140522 
1 1 1   16   33    5 o   5.5480   1.5026   0.2462   0.2424   0.0754   0.3445   0.4136   0.3412   4.8371   2.0509   6.2589   2.1965 -1.421781 3.005136 
1 1 1   16   33    6 o   11.403   1.0227   1.3734   0.2312   1.1704   0.3258   1.5794   0.3282   10.508   1.5502   12.297   1.3343 -1.789042 2.045364 
1 1 1   16   33    7 o   11.179   1.0981   1.3778   0.2310   1.5992   0.3098   1.1008   0.3465   12.399   1.2494   9.9595   1.8063 2.439079 2.196290 
1 1 1   16   33    8 o   14.847   0.7309   2.2687   0.2168   2.1551   0.3064   2.3826   0.3069   14.464   1.0591   15.230   1.0075 -0.7655745 1.461792 
1 1 1   16   33    9 o   5.6630   1.4085   0.3219   0.2046   0.4591   0.2874   0.1810   0.2913   6.3854   2.0160   4.9406   1.9677 1.444782 2.817051 
1 1 1   16   33   10 o   12.501   0.8209   1.6249   0.2048   1.7536   0.2914   1.4991   0.2880   13.007   1.1200   11.995   1.2005 1.012049 1.641767 
1 1 1   16   33   11 o   4.3917   1.3059   0.0717   0.1958   0.0180   0.2746   0.1272   0.2791   4.1611   1.7991   4.6223   1.8932 -0.4612160 2.611753 
1 1 1   16   33   12 o   12.930   0.7703   1.7333   0.1988   1.8813   0.2846   1.5924   0.2778   13.483   1.0556   12.377   1.1221 1.105757 1.540592 
1 1 1   16   33   13 o   13.019   0.7490   1.7569   0.1950   1.7425   0.2756   1.7714   0.2760   12.964   1.0630   13.075   1.0554 -0.1102934 1.497946 
1 1 1   16   33   14 o   7.7236   1.2239   0.6782   0.1844   0.6915   0.2602   0.6647   0.2615   7.8093   1.7127   7.6380   1.7487 0.1712432 2.447725 
1 1 1   16   33   15 o   11.299   0.7994   1.3346   0.1806   1.3328   0.2573   1.3364   0.2536   11.287   1.1397   11.311   1.1213 -0.2320385E-01 1.598770 
1 1 1   16   33   16 o   11.944   0.7475   1.4872   0.1784   1.5569   0.2520   1.4172   0.2526   12.237   1.0295   11.651   1.0840 0.5862989 1.494967 
1 1 1   16   33   17 f   4.4081   1.2381   0.1467   0.1651   0.2082   0.2307   0.0822   0.2363   4.7048   1.7829   4.1114   1.7185 0.5934610 2.476262 
1 1 1   16   33   18 o   13.462   0.6213   1.8738   0.1670   2.0055   0.2363   1.7426   0.2359   13.950   0.8470   12.974   0.9092 0.9758615 1.242601 
1 1 1   16   33   19 o   11.839   0.6860   1.4585   0.1618   1.2962   0.2240   1.6356   0.2341   11.133   1.0059   12.544   0.9329 -1.411370 1.371933 
1 1 1   16   33   20 o   5.0672   1.2305   0.2874   0.1512   0.3076   0.2110   0.2661   0.2167   5.1963   1.7317   4.9381   1.7487 0.2582364 2.461064 
1 1 1   16   33   21 o   10.198   0.7365   1.1020   0.1489   1.2674   0.2113   0.9389   0.2098   11.001   0.9603   9.3943   1.1168 1.606816 1.472914 
1 1 1   16   33   22 o   14.932   0.4959   2.2862   0.1480   2.1878   0.2051   2.3933   0.2138   14.596   0.7024   15.268   0.7001 -0.6715288 0.9917678 
1 1 1   16   33   23 o   5.0304   1.1176   0.2820   0.1376   0.4452   0.1931   0.1137   0.1961   6.1371   1.5676   3.9236   1.5935 2.213472 2.235295 
1 1 1   16   33   24 o   12.484   0.5415   1.6122   0.1351   1.5359   0.1873   1.6949   0.1951   12.174   0.7692   12.793   0.7625 -0.6185598 1.083029 
1 1 1   16   33   25 o   12.831   0.5086   1.7007   0.1294   1.7107   0.1965   1.6930   0.1719   12.837   0.7654   12.826   0.6701 0.1151371E-01 1.017277 
1 1 1   16   33   26 o   4.2868   1.0727   0.2011   0.1173   0.1398   0.1670   0.2607   0.1648   3.8676   1.5036   4.7060   1.5305 -0.8384736 2.145455 
1 1 1   16   33   27 o   2.7388   0.8857  -0.0762   0.1109  -0.0123   0.1578  -0.1385   0.1559   2.9807   1.3226   2.4969   1.1785 0.4837842 1.771420 
1 1 1   16   33   28 o   3.5996   0.9877   0.1217   0.1027   0.1580   0.1455   0.0857   0.1450   3.8393   1.4246   3.3599   1.3684 0.4794505 1.975341 
1 1 1   16   33   29 o   2.7424   0.8770  -0.0379   0.1030   0.0088   0.1513  -0.0783   0.1407   2.9699   1.3093   2.5149   1.1671 0.4550078 1.753924 
1 1 1   16   33   30 o   3.1395   0.9133   0.0683   0.0941   0.0176   0.1327   0.1196   0.1334   2.8334   1.2380   3.4456   1.3430 -0.6121995 1.826552 
1 1 1   16   33   31 o   3.4442   0.9385   0.1252   0.0933   0.0801   0.1379   0.1633   0.1267   3.1787   1.3197   3.7098   1.3347 -0.5310931 1.877003 
1 1 1   16   33   32 o   10.645   0.4326   1.1877   0.0919   1.1546   0.1331   1.2179   0.1271   10.485   0.6346   10.805   0.5881 -0.3199005 0.8651855 
1 1 1   16   33   33 o   7.5009   0.5491   0.6055   0.0822   0.5662   0.1164   0.6448   0.1162   7.2383   0.8038   7.7634   0.7484 -0.5250020 1.098278 
1 1 1   16   33   34 o   8.6743   0.4669   0.7893   0.0806   0.7549   0.1077   0.8329   0.1214   8.4776   0.6353   8.8710   0.6844 -0.3933220 0.9338137 
1 1 1   16   33   35 o   2.4795   0.7711   0.0041   0.0738   0.0030   0.1051   0.0052   0.1037   2.4798   1.0924   2.4793   1.0887 0.5669594E-03 1.542276 
1 1 1   16   33   36 o   2.3533   0.7507  -0.0222   0.0747  -0.0206   0.1097  -0.0237   0.1019   2.4021   1.0824   2.3045   1.0406 0.9762716E-01 1.501486 
1 1 1   16   33   37 o   3.4169   0.8524   0.1318   0.0749   0.0825   0.1089   0.1760   0.1032   3.0205   1.2029   3.8133   1.2081 -0.7928307 1.704844 
1 1 1   16   33   38 o   3.2847   0.8068   0.1140   0.0691   0.1816   0.0982   0.0478   0.0972   3.8802   1.1695   2.6891   1.1118 1.191015 1.613574 
1 1 1   16   33   39 o   5.6678   0.5809   0.3579   0.0626   0.4072   0.0848   0.2988   0.0929   6.2029   0.6835   5.1326   0.9395 1.070223 1.161845 
1 1 1   16   33   40 o   5.0557   0.6069   0.2822   0.0601   0.2922   0.0849   0.2721   0.0850   5.1936   0.8171   4.9177   0.8976 0.2758865 1.213780 
1 1 1   16   33   41 o   4.4795   0.6396   0.2271   0.0553   0.2254   0.0794   0.2286   0.0770   4.4529   0.9231   4.5062   0.8856 -0.5334473E-01 1.279214 
1 1 1   16   33   42 o   7.8976   0.2847   0.6283   0.0443   0.6810   0.0700   0.5933   0.0571   8.1588   0.4291   7.6363   0.3741 0.5225234 0.5693134 
1 1 1   16   33   43 o   2.7073   0.6724   0.0576   0.0503   0.1362   0.0750  -0.0068   0.0679   3.4264   1.0197   1.9882   0.8768 1.438194 1.344810 
1 1 1   16   33   44 o   2.9992   0.6101   0.0967   0.0438   0.1626   0.0612   0.0271   0.0629   3.8100   0.8262   2.1885   0.8978 1.621441 1.220105 
1 1 1   16   33   45 o   1.7891   0.5710  -0.0401   0.0455  -0.0899   0.0631   0.0141   0.0657   1.4660   0.7084   2.1122   0.8956 -0.6462399 1.141919 
1 1 1   16   34    0 o   6.3464   1.9927   0.6428   0.3753   0.6428   0.3753   0.6428   0.3753   6.3464   2.8181   6.3464   2.8181 0.000000 0.000000 
1 1 1   16   34    1 o   7.4898   1.6179   0.6807   0.2641   0.6319   0.3594   0.7378   0.3893   7.2301   2.2488   7.7495   2.3267 -0.5193849 3.235818 
1 1 1   16   34    2 o   9.6074   1.2197   1.0242   0.2263   0.9864   0.2959   1.0775   0.3514   9.5363   1.5512   9.6786   1.8825 -0.1422749 2.439308 
1 1 1   16   34    3 o   11.292   1.0473   1.4138   0.2235   1.5265   0.2824   1.2250   0.3655   12.065   1.1702   10.519   1.7371 1.546307 2.094533 
1 1 1   16   34    4 o   3.6429   1.1824  -0.1438   0.1974  -0.1569   0.2745  -0.1297   0.2840   3.5703   1.6465   3.7155   1.6974 -0.1451120 2.364798 
1 1 1   16   34    5 o   7.1587   1.3185   0.6002   0.1918   0.5250   0.2761   0.6705   0.2667   6.6880   1.9467   7.6294   1.7787 -0.9413686 2.636942 
1 1 1   16   34    6 o   3.7364   1.1843  -0.0664   0.1841  -0.0171   0.2607  -0.1152   0.2598   3.8985   1.7187   3.5743   1.6298 0.3242195 2.368562 
1 1 1   16   34    7 o   3.7777   1.1779  -0.0745   0.1815   0.1107   0.2626  -0.2436   0.2510   4.4000   1.8235   3.1554   1.4915 1.244678 2.355812 
1 1 1   16   34    8 o   10.860   0.8444   1.2471   0.1828   1.2689   0.2500   1.2221   0.2679   10.989   1.1374   10.732   1.2483 0.2574005 1.688755 
1 1 1   16   34    9 o   4.6829   1.2778   0.1981   0.1696   0.2160   0.2369   0.1793   0.2429   4.7672   1.8066   4.5986   1.8075 0.1685305 2.555571 
1 1 1   16   34   10 o   5.2343   1.2790   0.2730   0.1695   0.1325   0.2261   0.4531   0.2560   4.2734   1.7211   6.1951   1.8924 -1.921700 2.557988 
1 1 1   16   34   11 o   9.0688   0.9069   0.8849   0.1636   0.9657   0.2287   0.8001   0.2342   9.5330   1.1994   8.6047   1.3607 0.9283485 1.813891 
1 1 1   16   34   12 o   3.7625   1.1297  -0.0146   0.1597  -0.1991   0.2223   0.1821   0.2295   3.0051   1.4150   4.5199   1.7615 -1.514808 2.259471 
1 1 1   16   34   13 o   8.0049   0.9980   0.7092   0.1557   0.6335   0.2178   0.7884   0.2227   7.4660   1.5117   8.5439   1.3034 -1.077930 1.995992 
1 1 1   16   34   14 o   6.4950   1.1414   0.4958   0.1503   0.6161   0.2113   0.3725   0.2139   7.3599   1.4878   5.6301   1.7315 1.729810 2.282880 
1 1 1   16   34   15 o   3.7160   1.1273   0.0388   0.1502   0.0110   0.2075   0.0694   0.2178   3.5568   1.5511   3.8753   1.6362 -0.3185186 2.254616 
1 1 1   16   34   16 o   11.125   0.6651   1.2963   0.1479   1.3007   0.2072   1.2917   0.2113   11.150   0.9291   11.099   0.9520 0.5086613E-01 1.330231 
1 1 1   16   34   17 o   8.9178   0.7907   0.8517   0.1409   0.8843   0.1979   0.8183   0.2006   9.1068   1.0866   8.7289   1.1488 0.3778763 1.581314 
1 1 1   16   34   18 o   3.5641   1.0655   0.0339   0.1347  -0.0638   0.1866   0.1401   0.1945   3.0737   1.3960   4.0546   1.6100 -0.9809124 2.130993 
1 1 1   16   34   19 o   5.5762   1.1208   0.3695   0.1324   0.2996   0.1846   0.4436   0.1900   5.0407   1.6182   6.1117   1.5511 -1.070990 2.241552 
1 1 1   16   34   20 o   9.3978   0.7285   0.9377   0.1359   1.1084   0.1998   0.7909   0.1853   10.218   0.9779   8.5774   1.0801 1.640838 1.456994 
1 1 1   16   34   21 o   9.7797   0.6271   1.0066   0.1226   0.9601   0.1708   1.0560   0.1760   9.5424   0.8950   10.017   0.8786 -0.4746027 1.254159 
1 1 1   16   34   22 o   3.5166   1.0259   0.0787   0.1181   0.1248   0.1659   0.0312   0.1683   3.7594   1.4886   3.2738   1.4119 0.4856002 2.051733 
1 1 1   16   34   23 o   3.3704   0.9947   0.0687   0.1119   0.0836   0.1541   0.0520   0.1629   3.4272   1.4058   3.3137   1.4077 0.1134884 1.989457 
1 1 1   16   34   24 o   5.3591   0.9779   0.3470   0.1055   0.3475   0.1474   0.3464   0.1512   5.3729   1.3675   5.3454   1.3982 0.2748013E-01 1.955732 
1 1 1   16   34   25 o   6.0098   0.8481   0.4208   0.0983   0.4170   0.1387   0.4247   0.1394   5.9795   1.2019   6.0400   1.1967 -0.6056738E-01 1.696128 
1 1 1   16   34   26 o   7.7326   0.6162   0.6478   0.0949   0.5884   0.1344   0.7071   0.1341   7.3482   0.9145   8.1169   0.8262 -0.7687016 1.232399 
1 1 1   16   34   27 o   5.0060   0.8935   0.3085   0.0897   0.2816   0.1274   0.3349   0.1264   4.7560   1.3020   5.2560   1.2239 -0.4999762 1.786964 
1 1 1   16   34   28 o   2.8056   0.8544   0.0280   0.0880   0.0701   0.1254  -0.0129   0.1236   3.0384   1.2597   2.5727   1.1547 0.4656353 1.708830 
1 1 1   16   34   29 f   3.2120   0.8885   0.0966   0.0849   0.1475   0.1213   0.0478   0.1187   3.5681   1.3041   2.8559   1.2071 0.7121630 1.776990 
1 1 1   16   34   30 o   3.1344   0.8742   0.0898   0.0830   0.0412   0.1208   0.1333   0.1142   2.8320   1.2079   3.4368   1.2640 -0.6048737 1.748348 
1 1 1   16   34   31 o   3.2348   0.8480   0.1044   0.0773   0.0354   0.1108   0.1699   0.1080   2.7189   1.1583   3.7508   1.2389 -1.031881 1.696049 
1 1 1   16   34   32 f   2.8339   0.8178   0.0588   0.0737   0.0869   0.1063   0.0327   0.1024   3.0370   1.1950   2.6308   1.1169 0.4062092 1.635697 
1 1 1   16   34   33 o   3.2167   0.8834   0.1022   0.0809   0.0827   0.1072   0.1280   0.1232   3.0117   1.1953   3.4217   1.3011 -0.4100387 1.766867 
1 1 1   16   34   34 o   3.8712   0.8296   0.1794   0.0710   0.2218   0.1019   0.1393   0.0989   4.2826   1.1605   3.4598   1.1859 0.8228176 1.659237 
1 1 1   16   34   35 o   3.0352   0.8166   0.0924   0.0687   0.1029   0.0983   0.0823   0.0959   3.1289   1.1691   2.9416   1.1404 0.1873262 1.633193 
1 1 1   16   34   36 o   2.9873   0.7890   0.0869   0.0647   0.1260   0.0941   0.0517   0.0892   3.3242   1.1548   2.6504   1.0755 0.6738095 1.578078 
1 1 1   16   34   37 o   2.4305   0.7251   0.0267   0.0604   0.0236   0.0861   0.0296   0.0847   2.4158   1.0249   2.4451   1.0259 -0.2921081E-01 1.450133 
1 1 1   16   34   38 o   2.0825   0.6492  -0.0229   0.0560  -0.0887   0.0819   0.0349   0.0767   1.7591   0.8397   2.4059   0.9902 -0.6467859 1.298315 
1 1 1   16   34   39 o   2.1735   0.6544   0.0136   0.0500   0.0219   0.0708   0.0054   0.0708   2.2364   0.9379   2.1106   0.9129 0.1257648 1.308820 
1 1 1   16   34   40 o   4.6193   0.5038   0.2270   0.0465   0.2160   0.0658   0.2380   0.0657   4.5000   0.7310   4.7385   0.6935 -0.2384844 1.007641 
1 1 1   16   34   41 o   2.1920   0.6439   0.0232   0.0466   0.0153   0.0658   0.0311   0.0662   2.1229   0.8978   2.2610   0.9232 -0.1381388 1.287814 
1 1 1   16   34   42 o   2.3205   0.6422   0.0426   0.0434   0.0357   0.0612   0.0496   0.0616   2.2493   0.8996   2.3917   0.9168 -0.1423838 1.284497 
1 1 1   16   34   43 o   2.8838   0.6083   0.0928   0.0391   0.1204   0.0540   0.0622   0.0568   3.2726   0.8250   2.4950   0.8943 0.7775583 1.216680 
1 1 1   16   35    0 o   4.0232   1.4685   0.2665   0.2122   0.2665   0.2122   0.2665   0.2122   4.0232   2.0767   4.0232   2.0767 0.000000 0.000000 
1 1 1   16   35    1 f   4.2176   1.1499   0.1137   0.1518  -0.0747   0.2147   0.3018   0.2146   3.2937   1.4964   5.1416   1.7463 -1.847858 2.299791 
1 1 1   16   35    2 o   6.4609   1.1696   0.5026   0.1610   0.2920   0.2330   0.6950   0.2228   5.1041   1.8128   7.8177   1.4785 -2.713590 2.339261 
1 1 1   16   35    3 o   6.8836   1.1605   0.5635   0.1592   0.4499   0.2301   0.6677   0.2204   6.1191   1.7761   7.6480   1.4940 -1.528943 2.320920 
1 1 1   16   35    4 o   8.1286   1.1064   0.7609   0.1734   0.7424   0.2409   0.7808   0.2497   8.0298   1.5557   8.2275   1.5738 -0.1977081 2.212886 
1 1 1   16   35    5 o   3.1659   1.0564  -0.2036   0.1739  -0.2481   0.2430  -0.1568   0.2491   3.0288   1.4460   3.3030   1.5404 -0.2742112 2.112798 
1 1 1   16   35    6 f   6.6535   1.2678   0.5385   0.1721   0.5494   0.2301   0.5246   0.2593   6.7835   1.6981   6.5234   1.8829 0.2600350 2.535512 
1 1 1   16   35    7 o   6.2860   1.2403   0.4869   0.1693   0.6246   0.2299   0.3236   0.2504   7.2875   1.6198   5.2846   1.8789 2.002904 2.480666 
1 1 1   16   35    8 f   3.9668   1.2096   0.0552   0.1746   0.0887   0.2320   0.0115   0.2652   4.0186   1.6924   3.9150   1.7286 0.1036377 2.419180 
1 1 1   16   35    9 o   3.7493   1.1455   0.0389   0.1551   0.0187   0.2028   0.0673   0.2408   3.5283   1.5360   3.9703   1.6998 -0.4419749 2.291022 
1 1 1   16   35   10 o   10.882   0.6700   1.2480   0.1454   1.2706   0.1994   1.2223   0.2125   11.011   0.9054   10.753   0.9879 0.2583876 1.340049 
1 1 1   16   35   11 f   5.1233   1.1974   0.3059   0.1431   0.2545   0.1944   0.3668   0.2115   4.7401   1.6584   5.5066   1.7275 -0.7664785 2.394710 
1 1 1   16   35   12 o   5.0847   1.1296   0.3009   0.1332   0.4066   0.1881   0.1946   0.1888   5.8352   1.5752   4.3342   1.6196 1.500947 2.259255 
1 1 1   16   35   13 o   5.7368   1.0914   0.3934   0.1293   0.4541   0.1817   0.3312   0.1840   6.2126   1.4810   5.2610   1.6036 0.9515901 2.182883 
1 1 1   16   35   14 o   5.2922   1.0844   0.3297   0.1268   0.2144   0.1770   0.4513   0.1818   4.4078   1.5784   6.1766   1.4874 -1.768838 2.168797 
1 1 1   16   35   15 o   7.2440   0.8778   0.5872   0.1241   0.6115   0.1724   0.5610   0.1788   7.4878   1.1515   7.0002   1.3253 0.4875326 1.755678 
1 1 1   16   35   16 o   3.7956   1.0646   0.1231   0.1213   0.0844   0.1691   0.1641   0.1740   3.5526   1.4673   4.0386   1.5429 -0.4860091 2.129192 
1 1 1   16   35   17 o   3.5006   1.0230   0.0824   0.1169   0.0994   0.1632   0.0645   0.1677   3.5802   1.4538   3.4210   1.4396 0.1591251 2.046016 
1 1 1   16   35   18 o   10.871   0.5245   1.2335   0.1140   1.1800   0.1577   1.2920   0.1649   10.625   0.7422   11.118   0.7414 -0.4935141 1.049059 
1 1 1   16   35   19 o   6.8439   0.8118   0.5362   0.1060   0.6493   0.1483   0.4178   0.1516   7.7492   0.9568   5.9386   1.3116 1.810553 1.623557 
1 1 1   16   35   20 o   5.3678   0.9679   0.3537   0.1058   0.2824   0.1504   0.4235   0.1488   4.7671   1.4494   5.9685   1.2833 -1.201419 1.935870 
1 1 1   16   35   21 o   3.5737   0.9719   0.1242   0.1009   0.0604   0.1405   0.1920   0.1449   3.1310   1.3178   4.0163   1.4290 -0.8852758 1.943887 
1 1 1   16   35   22 o   3.5533   0.9629   0.1359   0.0959   0.1391   0.1335   0.1326   0.1380   3.5692   1.3549   3.5374   1.3685 0.3184175E-01 1.925762 
1 1 1   16   35   23 o   4.5941   0.9682   0.2673   0.0957   0.2305   0.1300   0.3110   0.1416   4.2656   1.3565   4.9226   1.3820 -0.6569786 1.936491 
1 1 1   16   35   24 o   9.1522   0.4826   0.8832   0.0876   0.7430   0.1204   1.0411   0.1278   8.3536   0.7207   9.9507   0.6421 -1.597139 0.9652358 
1 1 1   16   35   25 o   3.4457   0.9069   0.1310   0.0852   0.1679   0.1185   0.0916   0.1225   3.7319   1.2957   3.1595   1.2692 0.5723250 1.813785 
1 1 1   16   35   26 o   2.7677   0.8278   0.0322   0.0809   0.0883   0.1161  -0.0206   0.1128   3.1025   1.2400   2.4330   1.0969 0.6694407 1.655513 
1 1 1   16   35   27 o   2.4621   0.7779  -0.0114   0.0785  -0.0064   0.1132  -0.0161   0.1089   2.5078   1.1157   2.4163   1.0842 0.9145451E-01 1.555715 
1 1 1   16   35   28 o   4.1133   0.8502   0.2078   0.0755   0.1702   0.1098   0.2415   0.1039   3.7526   1.2491   4.4741   1.1539 -0.7214522 1.700499 
1 1 1   16   35   29 o   3.7372   0.9088   0.1694   0.0825   0.1464   0.1276   0.1858   0.1081   3.5736   1.3322   3.9009   1.2366 -0.3272569 1.817681 
1 1 1   16   35   30 o   2.7157   0.7980   0.0350   0.0743   0.0951   0.1061  -0.0228   0.1040   3.0993   1.1999   2.3321   1.0523 0.7672091 1.596016 
1 1 1   16   35   31 o   2.8351   0.8117   0.0625   0.0722   0.0383   0.1036   0.0853   0.1006   2.6773   1.1293   2.9928   1.1663 -0.3155065 1.623409 
1 1 1   16   35   32 o   3.0345   0.8259   0.0877   0.0730   0.1251   0.0985   0.0421   0.1087   3.3259   1.1790   2.7431   1.1568 0.5828187 1.651759 
1 1 1   16   35   33 f   2.1933   0.6995  -0.0231   0.0648  -0.0202   0.0942  -0.0256   0.0893   2.2367   1.0058   2.1500   0.9722 0.8673167E-01 1.398907 
1 1 1   16   35   34 o   3.1598   0.7616   0.1118   0.0579   0.0988   0.0815   0.1251   0.0823   3.0211   1.0725   3.2985   1.0816 -0.2774868 1.523189 
1 1 1   16   35   35 f   2.4264   0.6970   0.0392   0.0532   0.0247   0.0767   0.0526   0.0738   2.3247   0.9758   2.5281   0.9954 -0.2033124 1.393921 
1 1 1   16   35   36 o   2.2321   0.6674   0.0186   0.0513   0.0192   0.0738   0.0181   0.0714   2.2504   0.9516   2.2139   0.9360 0.3643179E-01 1.334719 
1 1 1   16   35   37 o   2.2037   0.6562   0.0182   0.0495   0.0315   0.0708   0.0055   0.0692   2.3155   0.9517   2.0918   0.9038 0.2236512 1.312465 
1 1 1   16   35   38 o   2.7666   0.6534   0.0773   0.0452   0.1234   0.0649   0.0337   0.0630   3.2830   0.9401   2.2503   0.9077 1.032746 1.306792 
1 1 1   16   35   39 f   2.0649   0.6115   0.0168   0.0425   0.0097   0.0593   0.0242   0.0609   1.9910   0.8476   2.1389   0.8816 -0.1478637 1.222940 
1 1 1   16   35   40 o   1.7907   0.5621  -0.0154   0.0409  -0.0372   0.0575   0.0068   0.0581   1.6316   0.7529   1.9499   0.8349 -0.3183653 1.124263 
1 1 1   16   36    0 o   2.7494   1.1955   0.0918   0.1760   0.0918   0.1760   0.0918   0.1760   2.7494   1.6907   2.7494   1.6907 0.000000 0.000000 
1 1 1   16   36    1 o   3.4319   1.0291   0.0464   0.1244   0.1002   0.1753  -0.0081   0.1765   3.6868   1.5036   3.1769   1.4055 0.5098867 2.058248 
1 1 1   16   36    2 o   3.5214   1.0397   0.0618   0.1251  -0.0126   0.1792   0.1324   0.1747   3.1781   1.4099   3.8648   1.5286 -0.6867161 2.079478 
1 1 1   16   36    3 o   9.4647   0.6744   0.9583   0.1260   1.1265   0.1785   0.7912   0.1779   10.349   0.8625   8.5801   1.0369 1.769185 1.348767 
1 1 1   16   36    4 o   8.8242   0.7134   0.8358   0.1255   0.9049   0.1773   0.7663   0.1777   9.2175   0.9618   8.4308   1.0540 0.7866545 1.426869 
1 1 1   16   36    5 o   4.8331   1.1021   0.2767   0.1214   0.2424   0.1665   0.3158   0.1775   4.5602   1.5382   5.1059   1.5787 -0.5456305 2.204208 
1 1 1   16   36    6 o   6.3777   1.0207   0.4853   0.1272   0.4355   0.1861   0.5289   0.1743   5.9900   1.5439   6.7654   1.3354 -0.7753887 2.041309 
1 1 1   16   36    7 o   4.7642   1.1266   0.2722   0.1263   0.2735   0.1790   0.2709   0.1782   4.7736   1.5951   4.7548   1.5915 0.1884174E-01 2.253237 
1 1 1   16   36    8 o   3.4109   1.0198   0.0127   0.1268   0.1726   0.1889  -0.1187   0.1712   4.1195   1.5995   2.7023   1.2656 1.417157 2.039657 
1 1 1   16   36    9 o   9.5515   0.6544   0.9743   0.1248   0.9027   0.1749   1.0486   0.1781   9.1757   0.9528   9.9273   0.8972 -0.7515936 1.308719 
1 1 1   16   36   10 o   3.8755   1.1084   0.1331   0.1326   0.1178   0.1780   0.1523   0.1989   3.7367   1.5182   4.0144   1.6152 -0.2777131 2.216701 
1 1 1   16   36   11 o   3.0437   0.9670  -0.0375   0.1271   0.0455   0.1692  -0.1447   0.1925   3.3020   1.4198   2.7855   1.3131 0.5165040 1.933955 
1 1 1   16   36   12 o   4.4630   1.0965   0.2397   0.1193   0.2138   0.1594   0.2727   0.1800   4.2498   1.5003   4.6762   1.5994 -0.4263849 2.192937 
1 1 1   16   36   13 o   9.2258   0.6530   0.9158   0.1194   0.8869   0.1579   0.9547   0.1826   9.0965   0.8677   9.3550   0.9762 -0.2585192 1.306091 
1 1 1   16   36   14 o   6.5463   0.8934   0.5064   0.1126   0.4763   0.1563   0.5388   0.1624   6.3275   1.2796   6.7652   1.2471 -0.4376922 1.786778 
1 1 1   16   36   15 o   3.7507   0.9974   0.1485   0.1056   0.0735   0.1494   0.2233   0.1492   3.2532   1.3633   4.2481   1.4561 -0.9948556 1.994764 
1 1 1   16   36   16 o   4.2566   1.0013   0.2236   0.1079   0.1078   0.1591   0.3223   0.1468   3.4738   1.4272   5.0395   1.4048 -1.565700 2.002529 
1 1 1   16   36   17 o   5.4262   0.9407   0.3686   0.1015   0.3458   0.1442   0.3910   0.1428   5.2246   1.3653   5.6279   1.2945 -0.4032965 1.881417 
1 1 1   16   36   18 o   6.0306   0.7956   0.4283   0.0924   0.4050   0.1282   0.4535   0.1333   5.8480   1.1368   6.2132   1.1133 -0.3651986 1.591146 
1 1 1   16   36   19 o   2.5018   0.8077  -0.0446   0.0914  -0.0887   0.1282   0.0008   0.1304   2.3067   1.0831   2.6969   1.1987 -0.3901649 1.615497 
1 1 1   16   36   20 o   4.4096   0.8862   0.2415   0.0869   0.3336   0.1218   0.1463   0.1239   5.2555   1.1872   3.5637   1.3161 1.691827 1.772391 
1 1 1   16   36   21 o   2.8092   0.8459   0.0397   0.0835   0.0230   0.1162   0.0577   0.1202   2.6921   1.1673   2.9263   1.2245 -0.2342086 1.691722 
1 1 1   16   36   22 o   6.0538   0.6549   0.4052   0.0792   0.3923   0.1096   0.4193   0.1147   5.9571   0.9199   6.1506   0.9324 -0.1935072 1.309808 
1 1 1   16   36   23 o   5.4990   0.7131   0.3452   0.0764   0.3003   0.1072   0.3917   0.1091   5.0432   1.0935   5.9549   0.9157 -0.9116397 1.426257 
1 1 1   16   36   24 o   3.1604   0.8520   0.1028   0.0749   0.1075   0.1069   0.0983   0.1050   3.2021   1.2134   3.1186   1.1964 0.8358192E-01 1.704033 
1 1 1   16   36   25 o   2.7561   0.8275   0.0392   0.0796   0.0442   0.1122   0.0342   0.1128   2.7839   1.1747   2.7283   1.1658 0.5555248E-01 1.655010 
1 1 1   16   36   26 o   3.5809   0.8611   0.1517   0.0741   0.1358   0.1065   0.1666   0.1031   3.4393   1.2251   3.7225   1.2103 -0.2831438 1.722135 
1 1 1   16   36   27 o   2.8151   0.8219   0.0550   0.0756   0.0320   0.1104   0.0753   0.1037   2.6947   1.1522   2.9355   1.1723 -0.2407682 1.643767 
1 1 1   16   36   28 o   3.3997   0.8319   0.1080   0.0733   0.2248   0.1160   0.0304   0.0946   4.2544   1.2685   2.5451   1.0766 1.709283 1.663793 
1 1 1   16   36   29 o   3.1469   0.7913   0.1066   0.0644   0.0660   0.0931   0.1439   0.0893   2.7938   1.1126   3.4999   1.1254 -0.7061467 1.582525 
1 1 1   16   36   30 o   2.3275   0.7060   0.0016   0.0613  -0.0493   0.0852   0.0560   0.0881   1.9783   0.9142   2.6767   1.0760 -0.6983503 1.411937 
1 1 1   16   36   31 o   2.2922   0.7015  -0.0006   0.0602  -0.0374   0.0812   0.0442   0.0897   1.9860   0.9074   2.5985   1.0701 -0.6124855 1.403018 
1 1 1   16   36   32 o   2.5034   0.7017   0.0489   0.0524   0.0599   0.0759   0.0389   0.0725   2.6116   1.0139   2.3951   0.9704 0.2164836 1.403425 
1 1 1   16   36   33 o   2.1815   0.6496   0.0104   0.0503  -0.0306   0.0722   0.0491   0.0701   1.8984   0.8638   2.4645   0.9705 -0.5660813 1.299242 
1 1 1   16   36   34 o   2.9402   0.6946   0.0955   0.0480   0.0892   0.0694   0.1013   0.0666   2.8735   0.9922   3.0069   0.9722 -0.1333923 1.389104 
1 1 1   16   36   35 o   4.4191   0.5072   0.2100   0.0437   0.2335   0.0629   0.1881   0.0607   4.7024   0.6690   4.1357   0.7626 0.5666327 1.014455 
1 1 1   16   36   36 o   4.5834   0.4542   0.2212   0.0416   0.2107   0.0594   0.2313   0.0582   4.4689   0.6648   4.6979   0.6190 -0.2289395 0.9083896 
1 1 1   16   36   37 o   2.8356   0.6325   0.0890   0.0401   0.0946   0.0576   0.0837   0.0557   2.9092   0.8996   2.7619   0.8893 0.1473346 1.264970 
1 1 1   16   37    0 o   3.6087   1.2161   0.2186   0.1409   0.2186   0.1409   0.2186   0.1409   3.6087   1.7198   3.6087   1.7198 0.000000 0.000000 
1 1 1   16   37    1 o   3.5282   0.9635   0.1248   0.0983   0.0767   0.1390   0.1729   0.1390   3.2047   1.3272   3.8517   1.3971 -0.6469741 1.926967 
1 1 1   16   37    2 o   3.3926   0.9613   0.1068   0.0991   0.1116   0.1386   0.1017   0.1419   3.4163   1.3582   3.3690   1.3607 0.4725051E-01 1.922525 
1 1 1   16   37    3 o   4.8344   0.9740   0.2918   0.0994   0.2489   0.1379   0.3381   0.1433   4.4573   1.3941   5.2115   1.3605 -0.7541714 1.947943 
1 1 1   16   37    4 o   6.5081   0.7668   0.4835   0.0975   0.4537   0.1378   0.5133   0.1378   6.2311   1.1489   6.7850   1.0158 -0.5538855 1.533573 
1 1 1   16   37    5 o   3.1872   0.9354   0.0762   0.0984   0.0920   0.1361   0.0590   0.1424   3.2645   1.3272   3.1099   1.3185 0.1546476 1.870758 
1 1 1   16   37    6 o   5.4303   0.8931   0.3579   0.0958   0.2907   0.1318   0.4330   0.1393   4.8276   1.3255   6.0330   1.1974 -1.205430 1.786246 
1 1 1   16   37    7 o   4.8137   0.9765   0.2921   0.0997   0.3526   0.1463   0.2399   0.1361   5.2776   1.3734   4.3499   1.3885 0.9276557 1.953014 
1 1 1   16   37    8 o   5.6079   0.8505   0.3770   0.0947   0.2922   0.1323   0.4662   0.1357   4.8131   1.3308   6.4027   1.0593 -1.589577 1.700980 
1 1 1   16   37    9 o   4.2500   0.9772   0.2297   0.0958   0.2619   0.1367   0.1986   0.1343   4.5130   1.3836   3.9871   1.3803 0.5259516 1.954327 
1 1 1   16   37   10 o   5.5386   0.8507   0.3647   0.0952   0.2290   0.1288   0.5281   0.1413   4.2517   1.3502   6.8254   1.0352 -2.573694 1.701343 
1 1 1   16   37   11 o   4.0777   0.9019   0.2006   0.0933   0.3208   0.1273   0.0614   0.1370   5.0965   1.2556   3.0589   1.2950 2.037656 1.803776 
1 1 1   16   37   12 o   5.2527   0.9129   0.3469   0.0962   0.4045   0.1335   0.2847   0.1387   5.7998   1.1915   4.7056   1.3833 1.094233 1.825714 
1 1 1   16   37   13 o   2.8889   0.8745   0.0321   0.0923  -0.0270   0.1297   0.0928   0.1315   2.5647   1.1646   3.2130   1.3048 -0.6483197 1.748995 
1 1 1   16   37   14 o   3.3893   0.9223   0.1182   0.0900   0.1655   0.1280   0.0720   0.1265   3.7215   1.3413   3.0571   1.2663 0.6643877 1.844646 
1 1 1   16   37   15 o   3.9617   0.9563   0.1953   0.0911   0.1993   0.1255   0.1907   0.1324   3.9999   1.3353   3.9236   1.3694 0.7627630E-01 1.912626 
1 1 1   16   37   16 o   6.2675   0.7486   0.4559   0.0899   0.5505   0.1270   0.3609   0.1273   7.0723   0.8981   5.4626   1.1979 1.609704 1.497190 
1 1 1   16   37   17 o   3.0681   0.8788   0.0771   0.0859   0.1188   0.1173   0.0287   0.1263   3.3314   1.2685   2.8049   1.2164 0.5264554 1.757501 
1 1 1   16   37   18 o   2.7329   0.8404   0.0168   0.0879   0.0604   0.1173  -0.0390   0.1327   2.9242   1.2157   2.5417   1.1608 0.3824930 1.680856 
1 1 1   16   37   19 o   2.8174   0.8498   0.0105   0.0882   0.1176   0.1323  -0.0750   0.1183   3.3801   1.3324   2.2548   1.0553 1.125263 1.699665 
1 1 1   16   37   20 o   5.2775   0.7543   0.3229   0.0782   0.3826   0.1122   0.2665   0.1092   5.8595   0.9571   4.6955   1.1662 1.164007 1.508599 
1 1 1   16   37   21 o   3.9118   0.8922   0.1863   0.0815   0.1365   0.1158   0.2350   0.1146   3.4675   1.2733   4.3560   1.2501 -0.8884726 1.784347 
1 1 1   16   37   22 f   2.8694   0.8592   0.0422   0.0855   0.0079   0.1156   0.0837   0.1272   2.6061   1.1469   3.1327   1.2797 -0.5266554 1.718446 
1 1 1   16   37   23 o   2.7212   0.8257   0.0317   0.0803   0.0195   0.1225   0.0409   0.1062   2.7264   1.1905   2.7159   1.1445 0.1048517E-01 1.651396 
1 1 1   16   37   24 o   2.1680   0.7025  -0.0490   0.0699  -0.0111   0.1008  -0.0841   0.0971   2.3584   1.0510   1.9777   0.9324 0.3806334 1.404952 
1 1 1   16   37   25 o   2.2739   0.7176  -0.0154   0.0667   0.0057   0.0961  -0.0351   0.0926   2.4054   1.0523   2.1424   0.9759 0.2629867 1.435196 
1 1 1   16   37   26 o   2.6169   0.7452   0.0502   0.0609   0.0221   0.0904   0.0737   0.0825   2.4488   1.0448   2.7850   1.0629 -0.3361981 1.490417 
1 1 1   16   37   27 o   2.7630   0.7579   0.0696   0.0598   0.0576   0.0917   0.0785   0.0789   2.7169   1.0955   2.8092   1.0477 -0.9224319E-01 1.515835 
1 1 1   16   37   28 o   4.2870   0.6345   0.2091   0.0526   0.1897   0.0762   0.2268   0.0727   4.0605   0.9540   4.5135   0.8370 -0.4529705 1.269063 
1 1 1   16   37   29 o   3.9496   0.6548   0.1792   0.0514   0.2200   0.0730   0.1390   0.0725   4.4362   0.8527   3.4631   0.9940 0.9730711 1.309639 
1 1 1   16   37   30 o   2.2767   0.6686   0.0217   0.0519   0.0535   0.0700  -0.0171   0.0774   2.5046   0.9736   2.0488   0.9167 0.4557223 1.337248 
1 1 1   16   37   31 o   2.2783   0.6412   0.0176   0.0483   0.0823   0.0700  -0.0412   0.0667   2.7995   0.9935   1.7572   0.8108 1.042317 1.282352 
1 1 1   16   37   32 o   1.8863   0.5960  -0.0282   0.0480  -0.0762   0.0688   0.0173   0.0670   1.6177   0.7717   2.1549   0.9086 -0.5372328 1.192045 
1 1 1   16   37   33 o   2.3650   0.6291   0.0392   0.0436   0.0888   0.0631  -0.0059   0.0602   2.8469   0.9471   1.8831   0.8282 0.9637896 1.258124 
1 1 1   16   37   34 o   1.9681   0.5972   0.0057   0.0423  -0.0038   0.0605   0.0148   0.0592   1.9030   0.8336   2.0333   0.8555 -0.1302919 1.194478 
1 1 1   16   38    0 o   2.3519   0.9947   0.0810   0.1150   0.0810   0.1150   0.0810   0.1150   2.3519   1.4067   2.3519   1.4067 0.000000 0.000000 
1 1 1   16   38    1 o   2.6861   0.8161   0.0178   0.0812   0.0734   0.1158  -0.0360   0.1139   2.9983   1.2224   2.3739   1.0816 0.6243708 1.632220 
1 1 1   16   38    2 o   4.5869   0.8585   0.2574   0.0801   0.2363   0.1115   0.2800   0.1152   4.3829   1.2251   4.7909   1.2030 -0.4080544 1.717006 
1 1 1   16   38    3 o   2.6063   0.8125   0.0063   0.0824   0.0046   0.1155   0.0081   0.1176   2.5877   1.1420   2.6250   1.1561 -0.3728199E-01 1.625011 
1 1 1   16   38    4 o   5.1484   0.8061   0.3162   0.0811   0.2690   0.1129   0.3664   0.1165   4.6980   1.1977   5.5989   1.0792 -0.9008360 1.612171 
1 1 1   16   38    5 o   3.2567   0.8812   0.1110   0.0802   0.1150   0.1114   0.1068   0.1156   3.2809   1.2402   3.2326   1.2521 0.4831505E-01 1.762337 
1 1 1   16   38    6 o   6.8941   0.5702   0.5138   0.0785   0.4792   0.1101   0.5496   0.1119   6.6434   0.8287   7.1448   0.7833 -0.5014076 1.140313 
1 1 1   16   38    7 o   7.6988   0.4965   0.6290   0.0764   0.6455   0.1089   0.6131   0.1073   7.8005   0.6981   7.5972   0.7063 0.2033405 0.9930876 
1 1 1   16   38    8 f   3.7195   0.9209   0.1664   0.0845   0.1578   0.1272   0.1732   0.1131   3.6605   1.3357   3.7786   1.2680 -0.1181288 1.841704 
1 1 1   16   38    9 o   4.1243   0.8719   0.2090   0.0776   0.1935   0.1087   0.2250   0.1107   3.9731   1.2373   4.2756   1.2289 -0.3025796 1.743857 
1 1 1   16   38   10 o   4.0644   0.8612   0.2021   0.0755   0.2109   0.1072   0.1935   0.1064   4.1500   1.2150   3.9788   1.2208 0.1711936 1.722386 
1 1 1   16   38   11 o   2.3931   0.7631  -0.0282   0.0777  -0.0657   0.1065   0.0145   0.1135   2.1639   1.0085   2.6222   1.1454 -0.4582744 1.526122 
1 1 1   16   38   12 o   6.2516   0.5903   0.4248   0.0738   0.4240   0.1033   0.4256   0.1055   6.2506   0.8261   6.2525   0.8435 -0.1889706E-02 1.180647 
1 1 1   16   38   13 o   4.2218   0.8333   0.2153   0.0735   0.1812   0.1014   0.2531   0.1068   3.8677   1.1926   4.5760   1.1642 -0.7082841 1.666627 
1 1 1   16   38   14 o   4.1776   0.8053   0.2109   0.0707   0.2609   0.0992   0.1591   0.1009   4.7045   1.0767   3.6508   1.1978 1.053692 1.610613 
1 1 1   16   38   15 o   2.4953   0.7608   0.0112   0.0703  -0.0289   0.0983   0.0530   0.1004   2.2389   1.0160   2.7516   1.1328 -0.5127163 1.521655 
1 1 1   16   38   16 o   4.4560   0.8286   0.2416   0.0749   0.2277   0.1100   0.2536   0.1023   4.3045   1.2214   4.6075   1.1200 -0.3029451 1.657202 
1 1 1   16   38   17 o   3.0735   0.8384   0.0887   0.0751   0.0447   0.1068   0.1317   0.1055   2.7453   1.1519   3.4017   1.2185 -0.6564822 1.676811 
1 1 1   16   38   18 f   4.7926   0.7946   0.2738   0.0747   0.2772   0.1102   0.2709   0.1017   4.7957   1.1597   4.7895   1.0866 0.6194592E-02 1.589233 
1 1 1   16   38   19 o   2.2642   0.7405  -0.0751   0.0823  -0.1615   0.1212  -0.0011   0.1122   2.0022   0.9703   2.5263   1.1188 -0.5241382 1.480910 
1 1 1   16   38   20 o   2.9797   0.8493   0.0751   0.0782   0.0560   0.1126   0.0930   0.1088   2.8628   1.1907   3.0965   1.2115 -0.2337329 1.698653 
1 1 1   16   38   21 o   2.4425   0.7619  -0.0105   0.0751   0.0438   0.1037  -0.0704   0.1089   2.7137   1.1364   2.1714   1.0150 0.5423024 1.523727 
1 1 1   16   38   22 o   3.2428   0.8269   0.1161   0.0687   0.1133   0.0941   0.1193   0.1005   3.2058   1.1507   3.2799   1.1878 -0.7410526E-01 1.653836 
1 1 1   16   38   23 o   3.6439   0.7334   0.1458   0.0635   0.2546   0.0920   0.0472   0.0876   4.6849   1.0110   2.6029   1.0626 2.081966 1.466750 
1 1 1   16   38   24 f   1.9433   0.6531  -0.0967   0.0695  -0.0752   0.0932  -0.1237   0.1042   1.9634   0.9221   1.9232   0.9250 0.4020882E-01 1.306118 
1 1 1   16   38   25 o   3.6824   0.7750   0.1618   0.0615   0.1437   0.0943   0.1753   0.0812   3.4986   1.1577   3.8663   1.0307 -0.3676705 1.550014 
1 1 1   16   38   26 o   2.5837   0.7347   0.0499   0.0587   0.0293   0.0880   0.0664   0.0788   2.4747   1.0422   2.6927   1.0357 -0.2180753 1.469331 
1 1 1   16   38   27 o   4.9926   0.5432   0.2725   0.0524   0.2453   0.0766   0.2964   0.0719   4.6909   0.8480   5.2943   0.6792 -0.6033926 1.086496 
1 1 1   16   38   28 o   2.1241   0.6620  -0.0064   0.0549   0.0061   0.0793  -0.0179   0.0761   2.2207   0.9635   2.0275   0.9082 0.1931298 1.324067 
1 1 1   16   38   29 o   2.2576   0.6483  -0.0120   0.0522  -0.0921   0.0693   0.0932   0.0794   1.5582   0.7506   2.9571   1.0573 -1.398901 1.296647 
1 1 1   16   38   30 o   2.3154   0.6430   0.0381   0.0449   0.0098   0.0640   0.0654   0.0629   2.0570   0.8786   2.5739   0.9392 -0.5169096 1.286054 
1 1 1   16   38   31 o   1.7609   0.5764  -0.0446   0.0482  -0.0445   0.0687  -0.0447   0.0675   1.7704   0.8193   1.7514   0.8111 0.1901400E-01 1.152889 
1 1 1   16   39    0 o   2.4003   0.9746   0.0913   0.1036   0.0913   0.1036   0.0913   0.1036   2.4003   1.3783   2.4003   1.3783 0.000000 0.000000 
1 1 1   16   39    1 o   6.3158   0.5683   0.4310   0.0717   0.4112   0.1009   0.4512   0.1020   6.1601   0.8193   6.4716   0.7877 -0.3114910 1.136547 
1 1 1   16   39    2 o   2.5312   0.7804   0.0120   0.0743   0.0200   0.1048   0.0040   0.1053   2.5743   1.1123   2.4881   1.0948 0.8621216E-01 1.560755 
1 1 1   16   39    3 o   5.6137   0.6603   0.3531   0.0725   0.3654   0.1014   0.3403   0.1036   5.7733   0.8783   5.4540   0.9863 0.3193655 1.320631 
1 1 1   16   39    4 o   3.6652   0.8461   0.1597   0.0723   0.1290   0.1020   0.1905   0.1024   3.3700   1.1993   3.9603   1.1938 -0.5903540 1.692231 
1 1 1   16   39    5 o   3.6170   0.8530   0.1554   0.0729   0.1768   0.1021   0.1332   0.1041   3.8226   1.2009   3.4115   1.2118 0.4110448 1.706074 
1 1 1   16   39    6 o   2.6164   0.7832   0.0252   0.0726  -0.0211   0.1018   0.0729   0.1034   2.3166   1.0434   2.9163   1.1683 -0.5997036 1.566411 
1 1 1   16   39    7 o   6.0450   0.5738   0.3954   0.0694   0.3954   0.0981   0.3954   0.0981   6.0451   0.8111   6.0448   0.8118 0.3390312E-03 1.147556 
1 1 1   16   39    8 o   1.9899   0.6679  -0.0967   0.0721  -0.0867   0.1004  -0.1073   0.1036   2.0084   0.9473   1.9713   0.9418 0.3713238E-01 1.335790 
1 1 1   16   39    9 o   2.5405   0.7846   0.0116   0.0747   0.0153   0.1134   0.0088   0.0993   2.6255   1.1459   2.4556   1.0720 0.1698470 1.569152 
1 1 1   16   39   10 o   2.9530   0.8326   0.0747   0.0751   0.0447   0.1085   0.1023   0.1039   2.7586   1.1594   3.1474   1.1954 -0.3887646 1.665263 
1 1 1   16   39   11 o   3.3505   0.8374   0.1274   0.0705   0.1445   0.0975   0.1087   0.1020   3.5080   1.1775   3.1930   1.1910 0.3150427 1.674759 
1 1 1   16   39   12 o   2.5917   0.7979   0.0142   0.0778   0.0304   0.1096  -0.0023   0.1106   2.6785   1.1468   2.5048   1.1098 0.1736972 1.595869 
1 1 1   16   39   13 o   2.6688   0.8089   0.0275   0.0775   0.0043   0.1097   0.0506   0.1097   2.5322   1.1157   2.8054   1.1714 -0.2732463 1.617744 
1 1 1   16   39   14 o   3.3786   0.9202   0.1218   0.0879   0.1161   0.1263   0.1271   0.1223   3.3455   1.3063   3.4117   1.2964 -0.6616855E-01 1.840350 
1 1 1   16   39   15 o   2.5648   0.7874   0.0129   0.0758  -0.0174   0.1074   0.0430   0.1070   2.3939   1.0753   2.7356   1.1505 -0.3417077 1.574781 
1 1 1   16   39   16 o   2.9454   0.7967   0.0669   0.0719   0.1483   0.1008  -0.0170   0.1024   3.5466   1.1972   2.3442   1.0516 1.202407 1.593484 
1 1 1   16   39   17 f   3.7250   0.7966   0.1601   0.0689   0.0859   0.0959   0.2394   0.0991   2.9701   1.1423   4.4800   1.1106 -1.509959 1.593142 
1 1 1   16   39   18 o   4.0025   0.7485   0.1895   0.0611   0.1694   0.0875   0.2087   0.0855   3.7786   1.0944   4.2264   1.0215 -0.4478493 1.497082 
1 1 1   16   39   19 o   2.1555   0.6822  -0.0186   0.0608  -0.0353   0.0852  -0.0012   0.0868   2.0490   0.9340   2.2619   0.9946 -0.2129154 1.364432 
1 1 1   16   39   20 o   3.6089   0.7510   0.1531   0.0579   0.1577   0.0815   0.1484   0.0821   3.6620   1.0554   3.5558   1.0689 0.1061404 1.502088 
1 1 1   16   39   21 o   3.0231   0.7520   0.0987   0.0569   0.0803   0.0802   0.1173   0.0807   2.8342   1.0561   3.2121   1.0707 -0.3779738 1.503970 
1 1 1   16   39   22 o   2.3139   0.6812   0.0114   0.0558  -0.0463   0.0789   0.0691   0.0789   1.9083   0.8811   2.7194   1.0390 -0.8110888 1.362311 
1 1 1   16   39   23 o   3.5899   0.6915   0.1495   0.0511   0.1394   0.0733   0.1590   0.0712   3.4670   1.0012   3.7129   0.9540 -0.2458942 1.382959 
1 1 1   16   39   24 o   2.0661   0.6415  -0.0124   0.0528  -0.0556   0.0762   0.0275   0.0732   1.8231   0.8509   2.3091   0.9603 -0.4860610 1.283061 
1 1 1   16   39   25 o   2.7106   0.7118   0.0721   0.0523   0.0450   0.0817   0.0909   0.0681   2.5330   1.0288   2.8883   0.9840 -0.3553059 1.423646 
1 1 1   16   39   26 o   2.2874   0.6745   0.0253   0.0513   0.0179   0.0715   0.0332   0.0737   2.2138   0.9364   2.3610   0.9710 -0.1471772 1.348924 
1 1 1   16   40    0 o   1.2894   0.6388  -0.0635   0.0827  -0.0635   0.0827  -0.0635   0.0827   1.2894   0.9035   1.2894   0.9035 0.000000 0.000000 
1 1 1   16   40    1 o   3.4074   0.7115   0.1295   0.0571   0.2056   0.0808   0.0533   0.0808   4.2197   0.9762   2.5951   1.0354 1.624631 1.423065 
1 1 1   16   40    2 o   2.0139   0.6491  -0.0403   0.0589  -0.0059   0.0830  -0.0753   0.0837   2.1885   0.9666   1.8393   0.8667 0.3491683 1.298259 
1 1 1   16   40    3 o   2.2029   0.6818  -0.0057   0.0585  -0.0406   0.0836   0.0278   0.0820   2.0017   0.9173   2.4041   1.0089 -0.4023888 1.363531 
1 1 1   16   40    4 o   2.5474   0.7250   0.0462   0.0574   0.0683   0.0811   0.0239   0.0814   2.7259   1.0500   2.3689   1.0001 0.3570154 1.450068 
1 1 1   16   40    5 o   2.5495   0.7269   0.0473   0.0573   0.0327   0.0817   0.0614   0.0805   2.4378   1.0140   2.6611   1.0417 -0.2233076 1.453739 
1 1 1   16   40    6 o   2.6207   0.7308   0.0551   0.0569   0.0338   0.0794   0.0777   0.0817   2.4237   1.0034   2.8177   1.0628 -0.3940313 1.461586 
1 1 1   16   40    7 o   3.3347   0.7699   0.1255   0.0603   0.1649   0.0873   0.0896   0.0833   3.7298   1.0976   2.9396   1.0798 0.7901731 1.539729 
1 1 1   16   40    8 o   5.2804   0.5398   0.2992   0.0570   0.3126   0.0805   0.2858   0.0806   5.4075   0.7443   5.1534   0.7819 0.2540073 1.079531 
1 1 1   16   40    9 f   2.2843   0.7024   0.0020   0.0606   0.0317   0.0867  -0.0262   0.0846   2.4793   1.0389   2.0893   0.9456 0.3899543 1.404824 
1 1 1   16   40   10 o   3.1630   0.7510   0.1104   0.0595   0.0553   0.0879   0.1571   0.0809   2.6691   1.0738   3.6569   1.0502 -0.9878638 1.502012 
1 1 1   16   40   11 o   3.3670   0.7477   0.1314   0.0563   0.1183   0.0803   0.1440   0.0789   3.2225   1.0682   3.5114   1.0464 -0.2888730 1.495355 
1 1 1   16   40   12 o   3.5415   0.7294   0.1463   0.0549   0.1563   0.0782   0.1366   0.0770   3.6555   1.0274   3.4274   1.0356 0.2281394 1.458771 
1 1 1   16   40   13 o   2.0764   0.6496  -0.0231   0.0551  -0.0691   0.0755   0.0294   0.0807   1.7501   0.8242   2.4027   1.0042 -0.6526035 1.299125 
1 1 1   16   40   14 o   2.0629   0.6382  -0.0089   0.0516   0.0266   0.0718  -0.0469   0.0743   2.2860   0.9508   1.8398   0.8515 0.4462042 1.276314 
1 1 1   16   40   15 o   2.6031   0.6919   0.0641   0.0489   0.0602   0.0698   0.0678   0.0687   2.5682   0.9784   2.6380   0.9786 -0.6973147E-01 1.383792 
1 1 1   16   40   16 f   2.9462   0.6996   0.0952   0.0486   0.1057   0.0711   0.0859   0.0667   3.0668   1.0052   2.8257   0.9732 0.2411144 1.399158 
1 1 1   16   40   17 o   2.3147   0.6426   0.0303   0.0470  -0.0196   0.0668   0.0791   0.0660   1.8862   0.8477   2.7432   0.9659 -0.8570555 1.285108 
1 1 1   16   40   18 o   2.2617   0.6536   0.0304   0.0472   0.0137   0.0700   0.0443   0.0639   2.1635   0.9213   2.3598   0.9273 -0.1962764 1.307114 
1 1 1   16   40   19 o   2.2355   0.6321   0.0284   0.0444   0.0629   0.0635  -0.0047   0.0622   2.5498   0.9418   1.9212   0.8434 0.6286426 1.264240 
1 1 1   16   40   20 o   1.8851   0.5899  -0.0101   0.0440  -0.0010   0.0629  -0.0188   0.0615   1.9585   0.8542   1.8116   0.8137 0.1468705 1.179723 
1 1 1   16   40   21 o   2.5492   0.6089   0.0580   0.0425   0.1161   0.0584  -0.0069   0.0618   3.1988   0.8843   1.8996   0.8371 1.299222 1.217726 
1 1 1   16   41    0 o   1.3294   0.6383  -0.0235   0.0692  -0.0235   0.0692  -0.0235   0.0692   1.3294   0.9027   1.3294   0.9027 0.000000 0.000000 
1 1 1   16   41    1 o   2.3436   0.6553   0.0327   0.0482  -0.0107   0.0683   0.0759   0.0681   1.9667   0.8717   2.7205   0.9788 -0.7537740 1.310695 
1 1 1   16   41    2 o   2.2099   0.6732   0.0088   0.0541   0.0209   0.0768  -0.0032   0.0762   2.2970   0.9708   2.1227   0.9329 0.1742561 1.346341 
1 1 1   16   41    3 o   6.0082   0.4140   0.3753   0.0496   0.3625   0.0673   0.3906   0.0734   5.9024   0.5699   6.1140   0.6007 -0.2116065 0.8279956 
1 1 1   16   41    4 o   2.2621   0.6764   0.0183   0.0531   0.0013   0.0761   0.0344   0.0741   2.1494   0.9383   2.3748   0.9746 -0.2254040 1.352867 
1 1 1   16   41    5 o   4.1686   0.6033   0.1939   0.0495   0.1376   0.0688   0.2542   0.0712   3.4545   0.9611   4.8826   0.7294 -1.428127 1.206596 
1 1 1   16   41    6 o   3.3810   0.6768   0.1311   0.0496   0.1718   0.0698   0.0896   0.0704   3.8802   0.9130   2.8818   0.9993 0.9983776 1.353613 
1 1 1   16   41    7 o   2.0687   0.6353  -0.0081   0.0508   0.0346   0.0719  -0.0507   0.0718   2.3535   0.9621   1.7839   0.8300 0.5696501 1.270662 
1 1 1   16   41    8 o   2.2542   0.6514   0.0267   0.0476   0.0007   0.0668   0.0534   0.0677   2.0254   0.8818   2.4829   0.9589 -0.4574940 1.302730 
1 1 1   16   41    9 o   3.3232   0.6428   0.1256   0.0444   0.1490   0.0635   0.1032   0.0622   3.6211   0.8831   3.0254   0.9342 0.5956295 1.285542 
1 1 1   16   41   10 o   2.0099   0.6093   0.0011   0.0451   0.0313   0.0640  -0.0288   0.0636   2.2384   0.9099   1.7814   0.8107 0.4569957 1.218661 
1 1 1   16   41   11 o   2.9998   0.6727   0.0949   0.0460   0.1393   0.0712   0.0631   0.0603   3.4698   0.9820   2.5299   0.9198 0.9398906 1.345487 
1 1 1   16   41   12 o   2.3220   0.6371   0.0400   0.0441   0.0074   0.0640   0.0695   0.0609   2.0372   0.8744   2.6067   0.9268 -0.5694690 1.274180 
1 1 1   16   41   13 o   4.6634   0.4283   0.2274   0.0399   0.2359   0.0569   0.2191   0.0560   4.7518   0.5990   4.5750   0.6124 0.1767993 0.8566477 
1 1 1   16   41   14 o   2.1198   0.6230   0.0189   0.0443   0.0396   0.0603  -0.0054   0.0653   2.2783   0.8992   1.9613   0.8626 0.3170056 1.246028 
1 1 1   16   41   15 o   2.4582   0.7623  -0.0068   0.0704  -0.0420   0.0891   0.0519   0.1149   2.0640   0.9461   2.8524   1.1955 -0.7884452 1.524629 
1 1 1   17    1    0 o  690.763   4.8268  4774.78   94.284  4774.78   94.284  4774.78   94.284  690.763   6.8261  690.763   6.8261 0.000000 0.000000 
1 1 1   17    1    1 o  597.816   2.9828  3574.74   35.662  3591.59   50.695  3558.23   50.178  599.210   4.2301  596.421   4.2066 2.789001 5.965677 
1 1 1   17    1    2 o  325.984   2.1599  1061.85   14.071  1086.69   20.381  1039.22   19.450  329.623   3.0916  322.345   3.0170 7.278107 4.319747 
1 1 1   17    1    3 o  211.855   1.7969  448.431   7.5857  443.825   10.272  453.955   11.250  210.661   2.4381  213.050   2.6402 -2.388809 3.593762 
1 1 1   17    1    4 o   31.376   4.1888   10.179   2.5319   9.8834   3.5803   10.474   3.5810   30.904   6.0068   31.849   5.8398 -0.9440956 8.377666 
1 1 1   17    1    5 o  544.888   2.8032  2968.84   30.504  2987.78   44.416  2951.94   41.968  546.528   4.0635  543.248   3.8627 3.280151 5.606425 
1 1 1   17    1    6 o  106.873   1.7503  114.245   3.7137  114.112   5.6005  114.350   4.9614  106.817   2.6216  106.929   2.3199 -0.1124954 3.500664 
1 1 1   17    1    7 o  764.818   3.7633  5852.42   57.565  5855.56   81.457  5849.29   81.361  765.022   5.3238  764.613   5.3204 0.4096680 7.526631 
1 1 1   17    1    8 o  369.675   2.5721  1367.22   18.827  1364.85   28.714  1369.01   24.935  369.387   3.8867  369.962   3.3699 -0.5752563 5.144223 
1 1 1   17    1    9 o  1142.58   5.8396 13075.16  132.953 13033.22  196.466 13110.61  180.584  1140.82   8.6107  1144.33   7.8904 -3.512329 11.67916 
1 1 1   17    1   10 o  533.026   3.2317  2838.05   33.824  2819.93   43.784  2864.88   53.270  530.939   4.1232  535.113   4.9774 -4.173584 6.463414 
1 1 1   17    1   11 o  310.729   2.2079  966.139   13.709  954.807   19.739  976.699   19.054  308.966   3.1944  312.491   3.0488 -3.524872 4.415809 
1 1 1   17    1   12 o  163.385   1.8937  265.848   6.1021  260.358   7.9536  273.703   9.5140  161.345   2.4648  165.424   2.8756 -4.079147 3.787397 
1 1 1   17    1   13 o  708.570   3.8327  5023.71   54.309  4992.37   76.160  5056.13   77.464  706.324   5.3913  710.815   5.4490 -4.491150 7.665339 
1 1 1   17    1   14 o  267.147   1.7444  713.995   9.3175  732.057   13.143  695.745   13.211  270.546   2.4290  263.749   2.5045 6.796539 3.488886 
1 1 1   17    1   15 o  386.555   2.4918  1497.67   19.195  1456.20   28.141  1533.75   26.250  381.535   3.6879  391.575   3.3519 -10.03995 4.983519 
1 1 1   17    1   16 o  144.727   1.7479  209.393   5.0495  207.910   6.9175  211.084   7.3877  144.180   2.3989  145.275   2.5427 -1.095001 3.495718 
1 1 1   17    1   17 o  525.866   2.8292  2767.34   29.735  2790.13   41.395  2743.06   42.741  528.107   3.9192  523.624   4.0812 4.482605 5.658317 
1 1 1   17    1   18 o  290.142   1.8967  841.984   10.939  841.898   14.681  842.091   16.402  290.129   2.5300  290.156   2.8264 -0.2682495E-01 3.793347 
1 1 1   17    1   19 o  706.910   3.6367  5001.01   51.416  4994.18   72.559  5007.89   72.869  706.426   5.1357  707.393   5.1506 -0.9669800 7.273466 
1 1 1   17    1   20 o  203.301   1.7819  413.110   7.2402  406.315   10.019  420.536   10.474  201.553   2.4855  205.049   2.5541 -3.495819 3.563882 
1 1 1   17    1   21 o  132.441   1.4433  175.602   3.8116  177.794   5.2122  173.082   5.5884  133.331   1.9546  131.551   2.1240 1.780365 2.886532 
1 1 1   17    1   22 o  412.219   2.2117  1699.65   18.233  1716.43   25.989  1683.38   25.587  414.223   3.1370  410.215   3.1187 4.007324 4.423479 
1 1 1   17    1   23 f   76.413   1.8481   58.563   2.8044   57.013   4.1937   59.816   3.7718   75.495   2.7775   77.331   2.4387 -1.836494 3.696181 
1 1 1   17    1   24 o   29.540   4.0452   9.0394   2.2944   9.0255   3.3961   9.0511   3.1121   29.489   5.9668   29.592   5.4638 -0.1028938 8.090479 
1 1 1   17    1   25 o  146.497   1.3438  214.645   3.9373  215.734   5.5930  213.576   5.5436  146.865   1.9041  146.129   1.8968 0.7363739 2.687680 
1 1 1   17    1   26 o  200.955   1.3372  403.990   5.3722  406.930   7.5110  400.910   7.6870  201.704   1.8619  200.206   1.9198 1.498657 2.674343 
1 1 1   17    1   27 o  186.577   1.3021  348.055   4.8573  353.446   6.9765  342.984   6.7668  187.978   1.8557  185.176   1.8271 2.802109 2.604210 
1 1 1   17    1   28 o  174.502   1.6436  303.304   5.6228  311.361   8.9332  298.018   7.2360  176.405   2.5320  172.599   2.0962 3.805984 3.287107 
1 1 1   17    1   29 o  211.857   1.4868  448.505   6.2959  465.402   9.0937  432.951   8.7253  215.685   2.1081  208.030   2.0971 7.654938 2.973563 
1 1 1   17    1   30 o  123.355   1.0534  152.132   2.5977  159.083   3.7134  145.470   3.6352  126.114   1.4722  120.597   1.5072 5.517143 2.106885 
1 1 1   17    1   31 o  182.864   1.1460  334.481   4.1909  338.955   5.9505  330.077   5.9036  184.078   1.6163  181.651   1.6250 2.427200 2.291938 
1 1 1   17    1   32 o  157.212   1.0556  246.984   3.3173  255.808   4.7841  238.812   4.6038  159.914   1.4958  154.511   1.4898 5.403488 2.111174 
1 1 1   17    1   33 o  117.345   1.2181  137.775   2.8585  139.063   4.0340  136.475   4.0511  117.897   1.7108  116.794   1.7343 1.103035 2.436116 
1 1 1   17    1   34 o  253.619   1.3962  643.695   7.0819  646.685   10.009  640.697   10.022  254.209   1.9686  253.028   1.9804 1.180939 2.792361 
1 1 1   17    1   35 o  108.817   1.1569  118.248   2.4931  116.852   3.2937  120.122   3.8151  108.070   1.5239  109.563   1.7411 -1.493103 2.313759 
1 1 1   17    1   36 o  114.333   0.8896  130.712   2.0324  129.410   2.8083  132.146   2.9452  113.736   1.2346  114.930   1.2813 -1.194336 1.779268 
1 1 1   17    1   37 o   73.818   0.9087   54.658   1.3338   55.942   1.8040   53.109   1.9808   74.779   1.2062   72.856   1.3594 1.922462 1.817407 
1 1 1   17    1   38 o  155.589   0.9889  241.930   3.0748  249.505   4.4586  235.060   4.2460  157.907   1.4118  153.270   1.3851 4.637405 1.977804 
1 1 1   17    1   39 o   22.322   1.7844   5.0201   0.7918   5.3047   1.0823   4.6925   1.1614   23.009   2.3518   21.634   2.6842 1.374937 3.568746 
1 1 1   17    1   40 o  168.007   1.1175  282.543   3.7461  282.680   5.4897  282.424   5.1246  168.039   1.6335  167.974   1.5254 0.6430054E-01 2.234977 
1 1 1   17    1   41 o   91.065   0.8619   82.839   1.4809   82.549   1.8134   83.419   2.5659   90.836   0.9982   91.294   1.4053 -0.4574127 1.723739 
1 1 1   17    1   42 o   78.094   0.9559   61.016   1.4875   60.734   2.0170   61.352   2.2027   77.899   1.2946   78.289   1.4068 -0.3894348 1.911807 
1 1 1   17    1   43 o  111.504   0.9438  124.539   2.1018  126.090   2.9056  122.836   3.0440  112.236   1.2944  110.771   1.3740 1.464691 1.887681 
1 1 1   17    1   44 o   50.786   1.0576   25.803   1.0721   25.439   1.4662   26.222   1.5718   50.403   1.4545   51.169   1.5358 -0.7662315 2.115279 
1 1 1   17    1   45 o   13.432   2.8026   1.8454   0.8153   1.4502   1.1610   2.2298   1.1451   12.270   4.0622   14.594   3.8624 -2.323936 5.605268 
1 1 1   17    1   46 o   49.250   0.9184   24.264   0.9004   24.029   1.2135   24.552   1.3431   48.989   1.2385   49.512   1.3564 -0.5232658 1.836748 
1 1 1   17    1   47 o   79.839   0.7641   63.814   1.2199   64.950   1.7284   62.687   1.7221   80.547   1.0729   79.130   1.0881 1.416527 1.528154 
1 1 1   17    1   48 o   29.493   1.2126   8.7360   0.7117   8.8238   0.9627   8.6302   1.0571   29.662   1.6228   29.325   1.8023 0.3371105 2.425223 
1 1 1   17    1   49 o   53.292   0.7780   28.449   0.8289   28.690   1.1592   28.196   1.1857   53.524   1.0829   53.060   1.1173 0.4647102 1.556004 
1 1 1   17    1   50 o   19.390   1.6550   3.8431   0.6305   4.5960   0.8831   3.0606   0.9004   21.371   2.0661   17.408   2.5860 3.962412 3.310002 
1 1 1   17    1   51 o   17.269   1.6321   3.0227   0.5610   3.2282   0.7759   2.7976   0.8122   17.896   2.1679   16.642   2.4402 1.253834 3.264102 
1 1 1   17    1   52 o   34.700   0.8316   12.113   0.5753   12.820   0.7987   11.350   0.8292   35.760   1.1168   33.639   1.2325 2.120895 1.663215 
1 1 1   17    1   53 o   30.115   0.8510   9.1081   0.5119   9.2245   0.7086   8.9810   0.7403   30.320   1.1685   29.911   1.2375 0.4091587 1.702002 
1 1 1   17    1   54 o   5.8983   1.8116  -0.1981   0.4239   0.1998   0.5698  -0.6914   0.6343   6.7108   2.7200   5.0858   2.3935 1.625000 3.623114 
1 1 1   17    1   55 o   36.229   0.6061   13.108   0.4334   12.854   0.5661   13.467   0.6736   35.813   0.7904   36.644   0.9191 -0.8309059 1.212249 
1 1 1   17    1   56 o   28.037   0.7317   7.9314   0.3874   7.9976   0.4762   7.8019   0.6659   28.234   0.8433   27.841   1.1959 0.3932877 1.463383 
1 1 1   17    1   57 o   25.992   0.5672   6.7769   0.2947   6.6897   0.4099   6.8703   0.4241   25.820   0.7937   26.164   0.8105 -0.3441982 1.134379 
1 1 1   17    1   58 o   17.976   0.6732   3.2187   0.2398   3.0237   0.3148   3.4883   0.3702   17.339   0.9077   18.613   0.9943 -1.274046 1.346352 
1 1 1   17    1   59 o   10.981   0.9967   1.2307   0.2163   1.2606   0.2867   1.1912   0.3294   11.151   1.2856   10.810   1.5234 0.3407240 1.993403 
1 1 1   17    1   60 o   15.251   0.6396   2.3856   0.1880   2.5124   0.2399   2.1837   0.3027   15.804   0.7589   14.698   1.0298 1.106043 1.279180 
1 1 1   17    1   61 o   24.345   0.3519   6.0967   0.1626   6.4755   0.2042   5.4389   0.2690   25.420   0.4016   23.271   0.5780 2.149689 0.7038291 
1 1 1   17    1   62 o   17.708   0.4183   3.2770   0.1269   3.4053   0.1474   2.9092   0.2496   18.431   0.3998   16.986   0.7348 1.445019 0.8365599 
1 1 1   17    1   63 o   9.4091   0.7321   0.9024   0.1327   0.8997   0.1667   0.9070   0.2193   9.4154   0.8852   9.4027   1.1663 0.1262760E-01 1.464199 
1 1 1   17    1   64 o   5.1641   1.2409   0.2706   0.1585   0.1547   0.2400   0.3602   0.2110   4.5828   1.7982   5.7455   1.7105 -1.162714 2.481812 
1 1 1   17    1   65 o   5.5582   1.1543   0.3491   0.1382   0.2754   0.2184   0.3983   0.1784   5.1252   1.7612   5.9913   1.4926 -0.8661604 2.308641 
1 1 1   17    1   66 o   9.7399   0.6277   0.9989   0.1179   0.8867   0.1873   1.0725   0.1516   9.2326   1.0143   10.247   0.7399 -1.014564 1.255496 
1 1 1   17    1   67 o   10.126   0.5663   1.0883   0.1018   0.9868   0.1899   1.1292   0.1205   9.7091   0.9778   10.542   0.5716 -0.8332176 1.132667 
1 1 1   17    1   68 o   9.1533   0.5435   0.8596   0.0984   0.9169   0.1526   0.8189   0.1288   9.3937   0.8124   8.9129   0.7223 0.4807835 1.087096 
1 1 1   17    1   69 o   3.4449   0.9527   0.0973   0.0972   0.0479   0.1419   0.1409   0.1333   3.1658   1.3280   3.7240   1.3663 -0.5581548 1.905309 
1 1 1   17    1   70 o   3.3035   0.8517   0.1051   0.0799   0.0054   0.1256   0.1727   0.1034   2.7438   1.2016   3.8632   1.2075 -1.119480 1.703498 
1 1 1   17    1   71 o   3.9433   0.9900   0.1919   0.0981   0.1861   0.1339   0.1986   0.1440   3.8935   1.3752   3.9932   1.4246 -0.9973288E-01 1.980065 
1 1 1   17    1   72 o   3.2877   0.9489   0.0976   0.0997   0.1286   0.1278   0.0495   0.1594   3.4391   1.3200   3.1363   1.3635 0.3028672 1.897745 
1 1 1   17    1   73 o   3.4498   0.8795   0.1360   0.0775   0.1361   0.1157   0.1359   0.1044   3.4639   1.2728   3.4357   1.2140 0.2818942E-01 1.758905 
1 1 1   17    1   74 o   2.9356   0.8214   0.0757   0.0724   0.0471   0.1051   0.1016   0.0999   2.7468   1.1468   3.1243   1.1763 -0.3775029 1.642816 
1 1 1   17    1   75 o   3.9530   0.7576   0.1834   0.0615   0.2119   0.0905   0.1590   0.0839   4.2344   1.0685   3.6716   1.0743 0.5627644 1.515172 
1 1 1   17    1   76 o   3.2016   0.7339   0.1159   0.0578   0.0533   0.0875   0.1642   0.0770   2.6500   1.0694   3.7533   1.0052 -1.103389 1.467701 
1 1 1   17    1   77 o   2.6156   0.7056   0.0623   0.0521   0.0387   0.0797   0.0798   0.0687   2.4652   1.0112   2.7660   0.9845 -0.3007519 1.411238 
1 1 1   17    1   78 o   2.2301   0.6256   0.0268   0.0436   0.0681   0.0639  -0.0090   0.0596   2.6097   0.9468   1.8506   0.8179 0.7590256 1.251184 
1 1 1   17    2    0 o  400.596   2.3148  1605.24   26.224  1605.24   26.224  1605.24   26.224  400.596   3.2736  400.596   3.2736 0.000000 0.000000 
1 1 1   17    2    1 o  489.550   2.4876  2397.11   24.356  2401.50   34.510  2392.75   34.379  489.996   3.5214  489.103   3.5145 0.8923950 4.975162 
1 1 1   17    2    2 o  389.615   2.3452  1518.05   18.273  1502.96   25.605  1533.71   26.085  387.642   3.3027  391.587   3.3306 -3.944702 4.690494 
1 1 1   17    2    3 f  724.423   3.5753  5250.02   51.798  5279.69   73.714  5221.08   72.802  726.443   5.0737  722.402   5.0389 4.040833 7.150668 
1 1 1   17    2    4 o  289.853   1.8320  840.587   10.605  846.842   14.643  833.687   15.380  290.988   2.5160  288.717   2.6635 2.271027 3.663949 
1 1 1   17    2    5 o  527.979   2.6661  2788.31   28.152  2796.30   39.977  2780.45   39.651  528.729   3.7804  527.229   3.7604 1.500122 5.332168 
1 1 1   17    2    6 o  206.181   2.5034  425.325   10.155  424.564   15.849  425.856   13.227  206.020   3.8465  206.342   3.2051 -0.3224640 5.006817 
1 1 1   17    2    7 o  545.121   2.8665  2972.51   31.251  2965.96   44.052  2979.15   44.340  544.517   4.0450  545.725   4.0625 -1.208435 5.732917 
1 1 1   17    2    8 o  361.288   2.1116  1305.32   15.256  1318.64   21.783  1292.50   21.374  363.096   2.9996  359.480   2.9729 3.615509 4.223274 
1 1 1   17    2    9 o  325.749   1.9606  1060.78   12.767  1077.33   18.395  1045.40   17.735  328.198   2.8023  323.300   2.7428 4.898773 3.921243 
1 1 1   17    2   10 o  345.551   1.8569  1194.15   12.832  1187.13   18.021  1201.38   18.276  344.520   2.6154  346.582   2.6367 -2.061279 3.713794 
1 1 1   17    2   11 o  156.075   1.7821  243.688   5.5612  237.346   7.8749  249.996   7.8545  154.048   2.5560  158.101   2.4840 -4.052368 3.564180 
1 1 1   17    2   12 o  318.548   1.7912  1014.84   11.393  1013.90   15.674  1015.89   16.590  318.394   2.4614  318.703   2.6028 -0.3089294 3.582325 
1 1 1   17    2   13 f   41.011   3.3026   16.674   2.6959   18.518   4.0595   15.220   3.6058   43.021   4.7181   39.002   4.6226 4.018993 6.605210 
1 1 1   17    2   14 f  403.203   2.1396  1626.30   17.242  1631.22   23.969  1621.02   24.822  403.836   2.9677  402.569   3.0829 1.267456 4.279179 
1 1 1   17    2   15 o  217.438   1.4032  472.819   6.1021  470.531   8.5837  475.157   8.6764  216.906   1.9787  217.969   1.9903 -1.063522 2.806482 
1 1 1   17    2   16 o  360.772   2.0381  1302.23   14.696  1290.94   21.118  1312.82   20.463  359.254   2.9392  362.289   2.8242 -3.035126 4.076111 
1 1 1   17    2   17 o  155.728   1.7099  243.107   5.2859  247.346   7.0911  237.805   7.9299  157.261   2.2546  154.195   2.5714 3.066147 3.419802 
1 1 1   17    2   18 o   82.200   2.0081   67.559   3.2987   66.946   4.5669   68.227   4.7699   81.811   2.7911   82.589   2.8877 -0.7783508 4.016155 
1 1 1   17    2   19 o  211.194   1.4440  446.075   6.0987  444.961   8.5686  447.219   8.6822  210.927   2.0312  211.462   2.0529 -0.5343170 2.887923 
1 1 1   17    2   20 o  350.634   1.9398  1229.74   13.603  1235.42   19.280  1224.12   19.195  351.440   2.7430  349.829   2.7434 1.610687 3.879515 
1 1 1   17    2   21 o   68.258   2.4010   46.386   3.2554   48.467   4.9434   44.793   4.3257   69.602   3.5512   66.914   3.2322 2.687431 4.801949 
1 1 1   17    2   22 o  209.135   1.4773  437.428   6.1788  443.431   8.7729  431.519   8.7038  210.559   2.0832  207.711   2.0952 2.847641 2.954590 
1 1 1   17    2   23 o   81.382   1.8289   65.978   2.9696   70.180   4.3903   62.434   4.0318   83.760   2.6208   79.003   2.5517 4.756844 3.657820 
1 1 1   17    2   24 o   30.246   4.0023   9.1640   2.3532   11.702   3.5687   7.2117   3.1301   34.183   5.2199   26.308   6.0685 7.875780 8.004608 
1 1 1   17    2   25 o  565.949   3.1475  3206.11   35.569  3217.81   51.838  3195.70   48.894  566.906   4.5720  564.992   4.3270 1.914795 6.294904 
1 1 1   17    2   26 o  310.659   1.8482  964.667   11.455  977.920   16.851  953.282   15.619  312.636   2.6950  308.682   2.5299 3.953827 3.696368 
1 1 1   17    2   27 o  187.649   1.4282  352.183   5.3337  351.628   7.1922  352.862   7.9508  187.488   1.9180  187.810   2.1167 -0.3222656 2.856474 
1 1 1   17    2   28 o  158.591   1.1398  251.424   3.6129  247.679   5.0054  255.498   5.2201  157.359   1.5905  159.822   1.6331 -2.463593 2.279602 
1 1 1   17    2   29 o  130.408   1.2863  170.921   3.2400  173.273   4.0977  166.997   5.2923  131.617   1.5567  129.199   2.0481 2.417480 2.572563 
1 1 1   17    2   30 o  154.382   1.4004  239.691   4.2502  245.561   5.5608  231.444   6.5912  156.674   1.7746  152.090   2.1669 4.584366 2.800839 
1 1 1   17    2   31 o   51.946   1.5434   26.986   1.6026   25.773   2.2390   28.261   2.2950   50.749   2.2060   53.144   2.1592 -2.394325 3.086827 
1 1 1   17    2   32 o  310.581   1.7393  965.535   10.804  964.500   15.250  966.577   15.309  310.415   2.4563  310.748   2.4632 -0.3332520 3.478651 
1 1 1   17    2   33 o   57.737   1.4583   32.987   1.6476   35.121   2.6526   31.647   2.1024   59.236   2.2390   56.238   1.8692 2.997833 2.916682 
1 1 1   17    2   34 o  150.988   1.0156  228.165   3.0648  230.982   4.2738  225.183   4.3973  151.949   1.4063  150.027   1.4655 1.922256 2.031127 
1 1 1   17    2   35 o  110.866   1.0270  122.835   2.2715  124.931   3.3445  121.041   3.0948  111.741   1.4966  109.991   1.4069 1.749847 2.054001 
1 1 1   17    2   36 o  103.904   0.9169  107.786   1.8955  110.173   2.8418  105.872   2.5441  104.936   1.3541  102.872   1.2365 2.064301 1.833714 
1 1 1   17    2   37 o   43.225   1.2539   18.731   1.0728   18.907   1.4221   18.498   1.6341   43.464   1.6360   42.986   1.9008 0.4780121 2.507869 
1 1 1   17    2   38 o  181.189   1.0487  328.554   3.7996  329.255   5.3347  327.833   5.4132  181.387   1.4705  180.992   1.4954 0.3946381 2.097319 
1 1 1   17    2   39 o  104.834   0.8169  109.805   1.7015  108.643   2.2736  111.285   2.5652  104.208   1.0909  105.461   1.2162 -1.253136 1.633757 
1 1 1   17    2   40 o  143.011   0.8794  204.665   2.5153  205.790   3.5519  203.534   3.5624  143.406   1.2384  142.617   1.2490 0.7892151 1.758837 
1 1 1   17    2   41 o   57.999   0.7221   33.095   0.8046   31.731   0.9972   35.638   1.3618   56.320   0.8853   59.679   1.1409 -3.358967 1.444135 
1 1 1   17    2   42 o   77.295   0.8186   59.784   1.2653   61.178   1.7971   58.414   1.7818   78.188   1.1492   76.401   1.1661 1.787552 1.637179 
1 1 1   17    2   43 o   66.893   0.8470   44.739   1.1324   46.008   1.6394   43.581   1.5660   67.799   1.2090   65.987   1.1866 1.811333 1.694018 
1 1 1   17    2   44 o   27.587   1.4965   7.6889   0.8187   6.6335   1.1694   8.7037   1.1467   25.710   2.2741   29.464   1.9459 -3.753868 2.993063 
1 1 1   17    2   45 o   24.634   1.5622   6.0956   0.7690   5.9711   1.1039   6.2130   1.0719   24.387   2.2634   24.881   2.1540 -0.4939194 3.124494 
1 1 1   17    2   46 o   49.531   0.9805   24.575   0.9713   24.511   1.3752   24.639   1.3721   49.466   1.3900   49.595   1.3833 -0.1290588 1.961043 
1 1 1   17    2   47 o   54.041   0.7776   29.247   0.8403   28.850   1.1953   29.635   1.1815   53.678   1.1134   54.405   1.0858 -0.7269783 1.555200 
1 1 1   17    2   48 o   87.185   0.6946   76.097   1.2111   75.966   1.7011   76.231   1.7246   87.110   0.9764   87.261   0.9882 -0.1507950 1.389180 
1 1 1   17    2   49 o   88.651   0.6789   78.660   1.2034   80.134   1.7224   77.255   1.6822   89.462   0.9626   87.841   0.9575 1.621101 1.357765 
1 1 1   17    2   50 o   20.836   1.5017   4.3923   0.6197   3.6597   0.8694   5.1487   0.8835   19.050   2.2820   22.621   1.9527 -3.570734 3.003412 
1 1 1   17    2   51 f   18.557   1.5429   3.4731   0.5726   3.4254   0.8069   3.5216   0.8127   18.428   2.1894   18.686   2.1746 -0.2581158 3.085891 
1 1 1   17    2   52 o   55.390   0.6676   30.739   0.7395   30.580   1.0372   30.904   1.0547   55.244   0.9388   55.535   0.9495 -0.2910080 1.335246 
1 1 1   17    2   53 o   21.811   1.1393   4.7913   0.4970   4.8257   0.7038   4.7571   0.7018   21.889   1.6077   21.733   1.6147 0.1568432 2.278571 
1 1 1   17    2   54 o   11.369   1.9514   1.3769   0.4437   1.0758   0.6254   1.6820   0.6296   10.121   2.9249   12.617   2.5839 -2.496697 3.902792 
1 1 1   17    2   55 o   51.176   0.5695   26.240   0.5826   27.507   0.8349   25.037   0.8134   52.380   0.7969   49.971   0.8139 2.409504 1.139063 
1 1 1   17    2   56 f   42.740   0.6349   18.214   0.5321   17.722   0.6838   18.971   0.8473   42.028   0.8135   43.453   0.9749 -1.424900 1.269751 
1 1 1   17    2   57 o   26.950   0.6966   7.3067   0.3754   7.2066   0.5330   7.4053   0.5289   26.765   0.9957   27.134   0.9745 -0.3697472 1.393250 
1 1 1   17    2   58 o   32.674   0.5174   10.806   0.3285   11.107   0.4209   10.337   0.5253   33.277   0.6324   32.070   0.8190 1.207302 1.034727 
1 1 1   17    2   59 o   26.457   0.5089   6.9752   0.2569   6.8456   0.3172   7.2218   0.4377   26.121   0.6073   26.793   0.8168 -0.6723766 1.017806 
1 1 1   17    2   60 o   20.864   0.5544   4.3727   0.2189   4.3494   0.2689   4.4184   0.3770   20.806   0.6463   20.923   0.9009 -0.1175499 1.108705 
1 1 1   17    2   61 o   22.621   0.4748   5.2510   0.1998   5.4421   0.2442   4.8638   0.3476   23.283   0.5244   21.958   0.7916 1.325668 0.9495263 
1 1 1   17    2   62 o   12.509   0.7609   1.6119   0.1722   1.6354   0.2050   1.5557   0.3175   12.718   0.8060   12.300   1.2908 0.4181519 1.521771 
1 1 1   17    2   63 o   10.369   0.7049   1.1348   0.1400   1.2679   0.1811   0.9375   0.2205   11.185   0.8096   9.5532   1.1542 1.632049 1.409842 
1 1 1   17    2   64 o   20.176   0.3986   4.0932   0.1565   4.1616   0.2531   4.0509   0.1992   20.293   0.6237   20.060   0.4964 0.2330914 0.7971747 
1 1 1   17    2   65 o   12.117   0.5763   1.5013   0.1365   1.5015   0.2173   1.5011   0.1754   12.089   0.8986   12.145   0.7219 -0.5612946E-01 1.152654 
1 1 1   17    2   66 o   5.2428   1.1271   0.3121   0.1283   0.2935   0.1956   0.3262   0.1700   5.1216   1.6674   5.3639   1.5169 -0.2422867 2.254198 
1 1 1   17    2   67 o   3.1674   0.9632  -0.0114   0.1114   0.0955   0.1741  -0.0857   0.1451   3.7195   1.5051   2.6152   1.2024 1.104272 1.926452 
1 1 1   17    2   68 o   7.5251   0.6430   0.6127   0.0922   0.5287   0.1486   0.6652   0.1175   7.0286   1.0569   8.0215   0.7326 -0.9929132 1.285972 
1 1 1   17    2   69 o   2.8342   0.8788  -0.0000   0.0955  -0.0424   0.1493   0.0293   0.1243   2.7749   1.2559   2.8935   1.2295 -0.1186917 1.757565 
1 1 1   17    2   70 o   11.561   0.3908   1.4172   0.0837   1.2687   0.1448   1.4918   0.1026   11.021   0.6568   12.102   0.4239 -1.081233 0.7816938 
1 1 1   17    2   71 f   4.8652   0.8264   0.2848   0.0772   0.2870   0.1286   0.2835   0.0966   4.7773   1.3081   4.9530   1.0103 -0.1757627 1.652831 
1 1 1   17    2   72 o   5.1338   0.7183   0.2984   0.0673   0.3105   0.1205   0.2929   0.0812   5.0490   1.2075   5.2186   0.7781 -0.1695304 1.436501 
1 1 1   17    2   73 o   2.6159   0.7756   0.0348   0.0653   0.0622   0.1117   0.0206   0.0804   2.8970   1.1939   2.3348   0.9905 0.5622029 1.551260 
1 1 1   17    2   74 o   2.7868   0.7558   0.0728   0.0585   0.0712   0.0764   0.0750   0.0908   2.7233   1.0276   2.8503   1.1087 -0.1270168 1.511650 
1 1 1   17    2   75 o   2.8553   0.7573   0.0734   0.0601   0.1213   0.0892   0.0337   0.0813   3.2688   1.1256   2.4418   1.0134 0.8269310 1.514579 
1 1 1   17    2   76 o   3.2162   0.7274   0.1198   0.0552   0.0742   0.0860   0.1518   0.0720   2.8113   1.0818   3.6212   0.9727 -0.8099329 1.454794 
1 1 1   17    2   77 o   2.7835   0.6484   0.0717   0.0460   0.1400   0.0687   0.0162   0.0619   3.4853   0.9568   2.0818   0.8754 1.403456 1.296819 
1 1 1   17    2   78 o   4.3336   0.5332   0.2021   0.0449   0.1921   0.0594   0.2155   0.0685   4.2557   0.6982   4.4116   0.8062 -0.1558738 1.066471 
1 1 1   17    3    0 o  197.377   1.8928  389.820   10.562  389.820   10.562  389.820   10.562  197.377   2.6768  197.377   2.6768 0.000000 0.000000 
1 1 1   17    3    1 o  1008.56   4.9281 10182.13   99.405 10185.57  140.650 10178.70  140.511  1008.73   6.9716  1008.39   6.9671 0.3392944 9.856154 
1 1 1   17    3    2 o  316.260   2.1615  1000.26   13.671  991.197   19.173  1009.64   19.498  314.803   3.0452  317.717   3.0685 -2.914825 4.323090 
1 1 1   17    3    3 o  361.868   1.9745  1309.89   14.288  1294.08   20.302  1325.41   20.112  359.703   2.8220  364.033   2.7624 -4.329559 3.948978 
1 1 1   17    3    4 o  319.695   1.7658  1022.14   11.290  1017.77   15.885  1026.60   16.050  319.004   2.4897  320.385   2.5048 -1.380890 3.531672 
1 1 1   17    3    5 o  130.841   1.4346  171.304   3.7508  168.615   5.3934  173.823   5.2197  129.846   2.0768  131.836   1.9796 -1.990524 2.869161 
1 1 1   17    3    6 o  609.572   3.0378  3717.19   37.034  3702.42   52.131  3732.24   52.621  608.350   4.2846  610.794   4.3076 -2.443970 6.075633 
1 1 1   17    3    7 o  256.989   1.5666  660.624   8.0495  665.464   11.265  655.574   11.506  257.952   2.1836  256.027   2.2471 1.924866 3.133241 
1 1 1   17    3    8 o  182.854   1.4645  332.776   5.2952  344.845   8.1870  324.096   6.9429  185.689   2.2045  180.019   1.9284 5.670456 2.928901 
1 1 1   17    3    9 o  434.559   2.2402  1888.88   19.470  1891.13   27.552  1886.64   27.517  434.817   3.1682  434.301   3.1679 0.5167542 4.480321 
1 1 1   17    3   10 o  371.473   1.9690  1380.10   14.628  1390.10   20.809  1370.32   20.568  372.804   2.7908  370.142   2.7784 2.661804 3.938069 
1 1 1   17    3   11 o  161.941   1.7267  263.255   5.4868  257.194   8.5876  267.436   7.1326  160.358   2.6776  163.525   2.1809 -3.167068 3.453401 
1 1 1   17    3   12 o  267.551   2.1259  716.133   11.363  718.651   15.710  713.372   16.454  268.046   2.9305  267.057   3.0806 0.9894409 4.251830 
1 1 1   17    3   13 o  708.643   3.6679  5024.65   51.760  5033.14   76.882  5017.61   70.000  709.166   5.4206  708.119   4.9426 1.047668 7.335708 
1 1 1   17    3   14 o  393.846   2.1509  1551.40   16.941  1541.51   23.773  1561.60   24.147  392.572   3.0279  395.120   3.0556 -2.548340 4.301755 
1 1 1   17    3   15 o  320.309   1.7490  1025.80   11.200  1013.39   15.601  1038.99   16.090  318.311   2.4506  322.306   2.4960 -3.995453 3.497905 
1 1 1   17    3   16 o  178.747   1.7728  319.173   6.1896  321.383   9.8953  317.752   7.9331  179.252   2.7602  178.243   2.2253 1.008347 3.545528 
1 1 1   17    3   17 o  248.139   1.5600  615.964   7.7006  617.196   10.375  614.452   11.491  248.418   2.0883  247.861   2.3180 0.5566864 3.119907 
1 1 1   17    3   18 o  401.583   2.0760  1612.84   16.672  1630.93   23.818  1595.46   23.344  403.790   2.9494  399.376   2.9225 4.413300 4.152090 
1 1 1   17    3   19 o  132.854   1.9694  176.854   5.2112  173.016   7.6834  180.124   7.0916  131.515   2.9211  134.193   2.6423 -2.677994 3.938860 
1 1 1   17    3   20 o  379.162   2.5801  1437.36   19.552  1412.17   27.062  1464.87   28.279  375.691   3.6016  382.632   3.6954 -6.940918 5.160149 
1 1 1   17    3   21 o   97.805   1.6433   95.691   3.2140   97.573   4.5433   93.807   4.5473   98.767   2.3000   96.842   2.3478 1.925041 3.286679 
1 1 1   17    3   22 o  243.216   1.6057  592.063   7.8010  599.863   10.806  583.573   11.273  244.892   2.2062  241.541   2.3337 3.351517 3.211457 
1 1 1   17    3   23 o  239.530   1.6252  573.811   7.7843  568.658   10.895  579.184   11.126  238.432   2.2848  240.628   2.3118 -2.195724 3.250331 
1 1 1   17    3   24 o  166.010   1.5750  275.788   5.2269  268.076   7.4204  283.383   7.3639  163.705   2.2664  168.315   2.1875 -4.610794 3.149901 
1 1 1   17    3   25 o  183.839   1.4218  338.090   5.2267  339.452   7.3326  336.683   7.4521  184.215   1.9902  183.462   2.0310 0.7538605 2.843551 
1 1 1   17    3   26 o  467.604   2.5554  2188.90   23.897  2200.90   34.029  2177.22   33.567  468.867   3.6289  466.341   3.5989 2.525513 5.110883 
1 1 1   17    3   27 o  367.353   2.2269  1348.87   16.304  1373.04   24.181  1328.73   22.077  370.352   3.2646  364.354   3.0296 5.998230 4.453796 
1 1 1   17    3   28 o   45.896   2.2510   20.804   2.0368   26.417   3.0633   16.357   2.7269   51.373   2.9814   40.419   3.3733 10.95411 4.502004 
1 1 1   17    3   29 o   51.654   1.6868   26.744   1.7394   28.349   2.4449   25.100   2.4751   53.227   2.2967   50.082   2.4710 3.144974 3.373556 
1 1 1   17    3   30 o  108.961   1.2920  119.070   2.7805  120.675   3.6678  116.901   4.2635  109.831   1.6697  108.092   1.9722 1.739105 2.584085 
1 1 1   17    3   31 o  133.764   1.0137  179.149   2.7047  181.345   3.7041  176.641   3.9587  134.645   1.3755  132.883   1.4895 1.761307 2.027492 
1 1 1   17    3   32 o   79.052   1.0486   62.520   1.6563   66.199   2.3584   58.939   2.3267   81.348   1.4496   76.756   1.5156 4.591736 2.097261 
1 1 1   17    3   33 o  183.632   1.1154  337.352   4.0950  336.313   5.7154  338.448   5.8700  183.343   1.5587  183.921   1.5958 -0.5787811 2.230704 
1 1 1   17    3   34 o   71.751   1.0801   51.478   1.5493   52.568   2.2318   50.465   2.1525   72.483   1.5395   71.019   1.5154 1.463882 2.160267 
1 1 1   17    3   35 o   69.374   0.9644   48.144   1.3378   47.771   1.8707   48.534   1.9139   69.099   1.3536   69.648   1.3740 -0.5485764 1.928759 
1 1 1   17    3   36 o  115.114   0.8516  132.448   1.9587  135.210   2.8446  129.958   2.7011  116.253   1.2235  113.975   1.1849 2.278381 1.703222 
1 1 1   17    3   37 o   54.663   0.9749   29.975   1.0629   32.078   1.4900   27.796   1.5167   56.621   1.3158   52.704   1.4388 3.917080 1.949764 
1 1 1   17    3   38 f  139.302   0.8760  194.064   2.4386  196.524   3.5299  191.818   3.3729  140.145   1.2594  138.459   1.2180 1.685486 1.752032 
1 1 1   17    3   39 o   14.517   2.6383   2.2028   0.7748   1.8850   1.1012   2.5142   1.0902   13.527   3.8723   15.507   3.5843 -1.980930 5.276519 
1 1 1   17    3   40 o  159.809   0.9031  255.583   2.8863  255.540   4.0691  255.626   4.0947  159.796   1.2732  159.822   1.2810 -0.2612305E-01 1.806109 
1 1 1   17    3   41 o   47.597   0.7356   22.666   0.6998   22.617   0.9723   22.717   1.0080   47.545   1.0225   47.649   1.0578 -0.1040840 1.471205 
1 1 1   17    3   42 o   87.258   0.9072   76.174   1.5533   76.005   2.0098   76.423   2.4477   87.147   1.1531   87.370   1.4008 -0.2227783 1.814321 
1 1 1   17    3   43 o   36.334   1.1976   13.169   0.8666   14.998   1.2681   11.566   1.1870   38.693   1.6387   33.974   1.7468 4.719006 2.395164 
1 1 1   17    3   44 o   56.014   0.8639   31.409   0.9672   31.477   1.3924   31.345   1.3446   56.073   1.2416   55.956   1.2015 0.1165085 1.727765 
1 1 1   17    3   45 o   49.583   1.0206   24.696   0.9896   24.304   1.5674   24.956   1.2762   49.246   1.5914   49.921   1.2782 -0.6751556 2.041165 
1 1 1   17    3   46 o   71.027   0.7315   50.481   1.0388   51.415   1.4896   49.597   1.4495   71.666   1.0393   70.389   1.0296 1.277237 1.462964 
1 1 1   17    3   47 o   60.067   0.7486   36.126   0.8989   36.118   1.2916   36.134   1.2516   60.059   1.0753   60.075   1.0417 -0.1541138E-01 1.497164 
1 1 1   17    3   48 o  105.355   0.7317  111.135   1.5416  110.677   2.1578  111.613   2.2032  105.134   1.0262  105.575   1.0434 -0.4414139 1.463496 
1 1 1   17    3   49 o   38.342   0.8728   14.744   0.6687   14.471   0.9604   15.002   0.9317   37.994   1.2639   38.689   1.2040 -0.6950951 1.745601 
1 1 1   17    3   50 o   9.4763   2.3445   0.8084   0.5522   0.9800   0.7748   0.6313   0.7872   10.032   3.3185   8.9201   3.3126 1.112408 4.688918 
1 1 1   17    3   51 o   9.3007   2.2582   0.8103   0.5076   0.8106   0.7160   0.8100   0.7197   9.2974   3.1898   9.3041   3.1973 -0.6766319E-02 4.516381 
1 1 1   17    3   52 o   56.442   0.5993   31.915   0.6765   32.159   0.9584   31.672   0.9550   56.657   0.8458   56.227   0.8493 0.4306793 1.198595 
1 1 1   17    3   53 o   73.735   0.5624   54.457   0.8288   54.099   1.1510   54.842   1.1945   73.485   0.7832   73.984   0.8073 -0.4981537 1.124746 
1 1 1   17    3   54 o   31.573   0.6906   9.9870   0.4355   10.707   0.6280   9.3192   0.6046   32.670   0.9611   30.475   0.9919 2.194637 1.381125 
1 1 1   17    3   55 o   13.199   1.3510   1.7728   0.3560   1.8009   0.4915   1.7418   0.5163   13.316   1.8456   13.082   1.9734 0.2345142 2.701912 
1 1 1   17    3   56 f   27.305   0.7217   7.4827   0.3904   7.3908   0.5166   7.6053   0.5963   27.119   0.9524   27.490   1.0846 -0.3707256 1.443440 
1 1 1   17    3   57 o   25.570   0.6234   6.5655   0.3170   6.5013   0.4252   6.6457   0.4756   25.437   0.8358   25.704   0.9252 -0.2670860 1.246822 
1 1 1   17    3   58 o   37.038   0.4563   13.781   0.3376   14.285   0.4725   13.255   0.4827   37.735   0.6260   36.341   0.6641 1.394081 0.9126853 
1 1 1   17    3   59 o   39.986   0.4078   16.026   0.3247   15.875   0.4385   16.210   0.4833   39.783   0.5511   40.189   0.6013 -0.4058266 0.8156246 
1 1 1   17    3   60 o   23.517   0.5461   5.5817   0.2557   5.4726   0.3776   5.6740   0.3475   23.296   0.8105   23.739   0.7320 -0.4430313 1.092141 
1 1 1   17    3   61 f   11.243   1.0089   1.3026   0.2268   1.3310   0.3230   1.2750   0.3186   11.365   1.4212   11.121   1.4325 0.2438650 2.017894 
1 1 1   17    3   62 o   19.465   0.5325   3.8259   0.2072   3.9347   0.2979   3.7240   0.2884   19.732   0.7548   19.197   0.7512 0.5347118 1.064930 
1 1 1   17    3   63 o   20.679   0.4519   4.3069   0.1867   4.4919   0.2728   4.1441   0.2559   21.094   0.6466   20.265   0.6315 0.8285828 0.9038471 
1 1 1   17    3   64 o   8.6920   1.0762   0.8256   0.1754   0.7980   0.2871   0.8420   0.2215   8.4144   1.7629   8.9696   1.2349 -0.5552874 2.152387 
1 1 1   17    3   65 o   7.6608   0.9771   0.6446   0.1447   0.5290   0.2069   0.7553   0.2025   6.8550   1.5458   8.4667   1.1957 -1.611719 1.954285 
1 1 1   17    3   66 o   4.0887   1.1151   0.1282   0.1371  -0.0003   0.2024   0.2372   0.1864   3.4897   1.5267   4.6877   1.6256 -1.197965 2.230160 
1 1 1   17    3   67 o   4.3001   1.1004   0.1929   0.1231   0.1518   0.1781   0.2305   0.1702   4.0489   1.5570   4.5513   1.5555 -0.5024309 2.200861 
1 1 1   17    3   68 o   13.984   0.3792   2.0071   0.1049   1.8838   0.1574   2.1057   0.1407   13.572   0.5798   14.395   0.4888 -0.8234835 0.7583247 
1 1 1   17    3   69 o   10.567   0.5229   1.2693   0.0953   0.9496   0.1741   1.4060   0.1138   9.3976   0.9265   11.737   0.4850 -2.339499 1.045768 
1 1 1   17    3   70 o   3.4315   0.9158   0.1221   0.0837   0.1543   0.1366   0.1028   0.1060   3.6819   1.3772   3.1810   1.2076 0.5009251 1.831671 
1 1 1   17    3   71 o   7.6140   0.6268   0.6280   0.0947   0.7052   0.1457   0.5718   0.1245   7.9933   0.9116   7.2348   0.8604 0.7584562 1.253517 
1 1 1   17    3   72 o   6.3192   0.6141   0.4366   0.0743   0.4368   0.1236   0.4365   0.0930   6.2388   0.9903   6.3996   0.7267 -0.1608377 1.228282 
1 1 1   17    3   73 o   5.3932   0.6031   0.3193   0.0612   0.3247   0.1003   0.3161   0.0772   5.3313   0.9771   5.4550   0.7072 -0.1236696 1.206205 
1 1 1   17    3   74 o   5.8608   0.4441   0.3447   0.0477   0.4006   0.0897   0.3228   0.0563   6.1281   0.7321   5.5936   0.5028 0.5345044 0.8881802 
1 1 1   17    3   75 o   3.2294   0.7646   0.1104   0.0578   0.1623   0.0928   0.0774   0.0740   3.6893   1.1415   2.7695   1.0175 0.9197922 1.529151 
1 1 1   17    3   76 o   2.5231   0.6997   0.0496   0.0509   0.0730   0.0802   0.0338   0.0658   2.7651   1.0504   2.2811   0.9246 0.4839725 1.399351 
1 1 1   17    3   77 o   4.3670   0.4685   0.1963   0.0401   0.2258   0.0649   0.1781   0.0510   4.6112   0.7037   4.1228   0.6186 0.4883966 0.9369279 
1 1 1   17    4    0 o   78.840   2.0589   62.417   4.5775   62.417   4.5775   62.417   4.5775   78.840   2.9117   78.840   2.9117 0.000000 0.000000 
1 1 1   17    4    1 o  520.529   2.6314  2710.33   27.394  2719.78   38.900  2701.04   38.583  521.429   3.7301  519.630   3.7125 1.798950 5.262752 
1 1 1   17    4    2 o  806.641   3.9699  6511.38   64.044  6540.61   91.007  6482.70   90.141  808.433   5.6286  804.849   5.5999 3.583679 7.939794 
1 1 1   17    4    3 f  179.001   1.4009  320.447   5.0151  320.595   7.0755  320.296   7.1096  179.043   1.9759  178.960   1.9864 0.8354187E-01 2.801762 
1 1 1   17    4    4 o  232.327   2.0804  539.876   9.6663  540.403   13.635  539.343   13.705  232.441   2.9331  232.213   2.9510 0.2281952 4.160703 
1 1 1   17    4    5 o  431.861   2.2325  1865.44   19.282  1874.44   27.382  1856.57   27.158  432.895   3.1626  430.826   3.1518 2.068207 4.464997 
1 1 1   17    4    6 o  280.178   1.7152  785.063   9.6046  786.444   13.854  783.785   13.328  280.414   2.4702  279.941   2.3804 0.4729919 3.430482 
1 1 1   17    4    7 o   23.534   5.0708   5.4644   2.6762   3.6725   3.7985   7.2304   3.7710   20.660   7.3212   26.409   7.0181 -5.748955 10.14169 
1 1 1   17    4    8 o  381.251   2.0572  1452.47   15.656  1432.85   21.417  1475.00   22.943  378.490   2.8292  384.012   2.9872 -5.522095 4.114380 
1 1 1   17    4    9 o  248.072   1.7994  615.146   8.8588  612.636   11.805  618.381   13.404  247.496   2.3848  248.649   2.6953 -1.152573 3.598869 
1 1 1   17    4   10 o  304.756   1.7970  928.881   10.953  933.583   15.572  924.279   15.407  305.519   2.5485  303.993   2.5342 1.525848 3.594008 
1 1 1   17    4   11 o  379.713   2.1538  1442.97   16.346  1469.17   22.838  1415.45   23.405  383.251   2.9795  376.175   3.1109 7.076050 4.307622 
1 1 1   17    4   12 o  527.101   2.6520  2779.22   27.956  2762.58   39.266  2796.32   39.810  525.502   3.7360  528.700   3.7649 -3.198120 5.304031 
1 1 1   17    4   13 o  353.033   1.9348  1245.25   13.630  1265.50   20.034  1227.81   18.597  355.699   2.8161  350.366   2.6539 5.332947 3.869618 
1 1 1   17    4   14 o  157.537   1.7177  247.374   5.3662  241.978   7.1039  254.544   8.1891  155.544   2.2836  159.529   2.5667 -3.984558 3.435465 
1 1 1   17    4   15 o  325.544   2.3055  1062.77   14.783  1044.65   22.895  1075.73   19.360  323.148   3.5424  327.939   2.9517 -4.791168 4.611030 
1 1 1   17    4   16 o  484.904   2.5651  2351.76   24.873  2382.03   35.573  2322.80   34.791  487.955   3.6451  481.852   3.6102 6.103333 5.130285 
1 1 1   17    4   17 o  335.756   2.0294  1128.33   13.613  1144.48   18.905  1110.93   19.619  338.255   2.7944  333.256   2.9436 4.999390 4.058759 
1 1 1   17    4   18 f  243.771   1.9187  594.086   9.3378  599.669   13.649  589.174   12.803  244.845   2.7873  242.697   2.6377 2.148209 3.837459 
1 1 1   17    4   19 o  245.117   1.8918  600.521   9.2021  597.166   12.255  604.859   13.934  244.337   2.5077  245.897   2.8333 -1.559784 3.783678 
1 1 1   17    4   20 o  555.063   3.0247  3083.23   33.575  3063.37   47.076  3103.80   47.898  553.246   4.2545  556.880   4.3006 -3.633911 6.049449 
1 1 1   17    4   21 o  553.249   3.3667  3064.23   37.251  3075.20   52.963  3053.49   52.402  554.226   4.7781  552.271   4.7442 1.954956 6.733343 
1 1 1   17    4   22 o  282.730   2.3013  799.344   12.937  795.356   17.360  804.326   19.401  281.946   3.0786  283.514   3.4215 -1.567780 4.602654 
1 1 1   17    4   23 o  147.463   1.6575  217.501   4.8872  216.312   6.8232  218.754   7.0033  147.050   2.3200  147.877   2.3680 -0.8267975 3.315072 
1 1 1   17    4   24 o  265.106   1.6428  703.413   8.6943  708.442   11.964  697.787   12.656  266.114   2.2480  264.098   2.3961 2.015839 3.285526 
1 1 1   17    4   25 o   92.536   1.5711   85.426   2.8889   83.640   3.8538   87.718   4.3647   91.436   2.1074   93.635   2.3307 -2.198273 3.142151 
1 1 1   17    4   26 o  133.195   1.2708  176.997   3.3748  171.907   4.5682  183.113   5.0074  131.094   1.7423  135.296   1.8505 -4.202423 2.541693 
1 1 1   17    4   27 o  310.359   1.9864  963.662   12.327  981.615   17.663  946.612   17.213  313.175   2.8200  307.543   2.7984 5.632416 3.972859 
1 1 1   17    4   28 f  102.051   1.2761  104.507   2.5576  105.930   3.3288  102.455   3.9960  102.906   1.6174  101.196   1.9744 1.709862 2.552278 
1 1 1   17    4   29 o   46.250   1.7353   21.443   1.6025   22.317   2.2351   20.519   2.2988   47.222   2.3666   45.277   2.5386 1.944454 3.470658 
1 1 1   17    4   30 o  131.925   1.1610  173.555   3.0121  177.153   4.7334  171.106   3.9046  133.065   1.7786  130.785   1.4928 2.280899 2.322021 
1 1 1   17    4   31 o   85.712   1.0400   73.624   1.7797   77.120   2.4869   69.955   2.5478   87.802   1.4162   83.622   1.5234 4.180473 2.080014 
1 1 1   17    4   32 o  195.979   1.1624  384.100   4.5348  382.367   6.1168  386.215   6.7571  195.493   1.5645  196.464   1.7197 -0.9708252 2.324833 
1 1 1   17    4   33 o   59.731   1.5138   35.604   1.8034   37.167   2.6718   34.296   2.4441   60.930   2.1925   58.532   2.0879 2.397762 3.027593 
1 1 1   17    4   34 o   89.469   0.8815   79.960   1.5739   81.837   2.3137   78.343   2.1471   90.443   1.2791   88.494   1.2132 1.949516 1.762912 
1 1 1   17    4   35 o   75.119   0.8828   56.416   1.3259   58.127   1.9048   54.809   1.8468   76.223   1.2495   74.016   1.2476 2.207108 1.765666 
1 1 1   17    4   36 o   74.926   0.8467   56.004   1.2670   59.298   1.8541   53.118   1.7353   76.987   1.2042   72.865   1.1908 4.121635 1.693482 
1 1 1   17    4   37 o   69.236   0.9312   47.905   1.2803   48.480   1.9345   47.456   1.7080   69.602   1.3897   68.869   1.2400 0.7335358 1.862471 
1 1 1   17    4   38 o  106.721   0.8071  114.089   1.7190  116.239   2.3685  111.695   2.4988  107.787   1.0987  105.655   1.1825 2.132347 1.614147 
1 1 1   17    4   39 o   84.794   0.7364   71.924   1.2486   72.479   1.7865   71.394   1.7456   85.113   1.0495   84.475   1.0332 0.6387939 1.472752 
1 1 1   17    4   40 o   50.040   0.8267   25.030   0.8265   23.458   1.1501   26.709   1.1884   48.416   1.1878   51.663   1.1501 -3.247540 1.653349 
1 1 1   17    4   41 o  111.317   0.7269  123.963   1.6178  123.028   2.2532  124.958   2.3241  110.885   1.0160  111.750   1.0399 -0.8647461 1.453842 
1 1 1   17    4   42 o   44.072   0.6731   19.199   0.5897   17.201   0.7837   21.805   0.8952   41.462   0.9451   46.683   0.9588 -5.220291 1.346292 
1 1 1   17    4   43 o   56.844   0.8819   32.348   1.0026   32.720   1.4225   31.980   1.4135   57.169   1.2441   56.520   1.2504 0.6498795 1.763886 
1 1 1   17    4   44 o   30.845   1.2770   9.5422   0.7871   9.4683   1.1342   9.6109   1.0933   30.728   1.8455   30.962   1.7655 -0.2341003 2.554013 
1 1 1   17    4   45 o   31.198   1.2070   9.7744   0.7519   9.2467   1.0716   10.286   1.0552   30.364   1.7646   32.031   1.6472 -1.667206 2.413904 
1 1 1   17    4   46 o   33.986   1.0668   11.579   0.7251   11.531   1.0305   11.627   1.0205   33.915   1.5192   34.056   1.4982 -0.1410561 2.133684 
1 1 1   17    4   47 f   23.032   1.4422   5.3287   0.6608   6.0916   0.9526   4.6208   0.9175   24.626   1.9341   21.437   2.1399 3.188749 2.884429 
1 1 1   17    4   48 o   30.321   1.0611   9.2006   0.6427   9.7089   0.9370   8.7491   0.8831   31.109   1.5060   29.532   1.4952 1.577040 2.122180 
1 1 1   17    4   49 o   22.008   1.3443   4.8761   0.5911   4.6217   0.8364   5.1299   0.8355   21.431   1.9514   22.585   1.8497 -1.154747 2.688679 
1 1 1   17    4   50 o   32.118   0.9135   10.340   0.5865   10.661   0.8432   10.039   0.8165   32.600   1.2932   31.635   1.2905 0.9656887 1.826922 
1 1 1   17    4   51 o   30.898   0.8607   9.5788   0.5318   9.7715   0.7556   9.3897   0.7486   31.206   1.2107   30.589   1.2236 0.6168861 1.721355 
1 1 1   17    4   52 o   27.906   0.8726   7.8208   0.4870   7.9207   0.6898   7.7216   0.6877   28.084   1.2282   27.728   1.2400 0.3564243 1.745299 
1 1 1   17    4   53 o   25.685   0.8631   6.6361   0.4424   7.1570   0.6273   6.1203   0.6242   26.694   1.1749   24.676   1.2647 2.017466 1.726256 
1 1 1   17    4   54 f   37.598   0.6275   14.162   0.4705   14.440   0.6950   13.927   0.6393   37.935   0.9160   37.262   0.8578 0.6723633 1.254966 
1 1 1   17    4   55 o   18.591   1.1003   3.5068   0.4063   3.4225   0.6073   3.5751   0.5466   18.374   1.6526   18.808   1.4530 -0.4342117 2.200542 
1 1 1   17    4   56 o   6.4527   1.7976   0.2662   0.3393   0.2704   0.4563   0.2611   0.5075   6.3534   2.4821   6.5520   2.6009 -0.1985655 3.595199 
1 1 1   17    4   57 o   6.4201   1.6821   0.3292   0.2979   0.5055   0.3990   0.1072   0.4477   7.1201   2.3813   5.7200   2.3764 1.400081 3.364178 
1 1 1   17    4   58 o   35.823   0.4754   12.915   0.3366   13.089   0.4450   12.683   0.5147   36.116   0.6161   35.529   0.7243 0.5870514 0.9508842 
1 1 1   17    4   59 o   11.154   1.0292   1.2793   0.2270   1.3104   0.3017   1.2386   0.3446   11.333   1.3311   10.975   1.5700 0.3576775 2.058340 
1 1 1   17    4   60 o   6.4342   1.4315   0.4403   0.2067   0.4938   0.2735   0.3689   0.3159   6.7580   1.9280   6.1104   2.1165 0.6475658 2.863009 
1 1 1   17    4   61 o   29.345   0.3667   8.6761   0.2138   8.8967   0.2884   8.4070   0.3185   29.769   0.4845   28.921   0.5507 0.8475304 0.7334644 
1 1 1   17    4   62 o   8.1803   1.0325   0.7319   0.1596   0.8293   0.2095   0.5968   0.2466   8.9839   1.1657   7.3766   1.7044 1.607345 2.064926 
1 1 1   17    4   63 o   4.1625   1.1783   0.1118   0.1475   0.1265   0.1915   0.0903   0.2313   4.1272   1.6088   4.1979   1.7220 -0.7069874E-01 2.356557 
1 1 1   17    4   64 o   21.701   0.2872   4.8200   0.1139   4.9519   0.1370   4.5234   0.2053   22.218   0.3082   21.185   0.4846 1.032492 0.5743260 
1 1 1   17    4   65 o   11.335   0.5222   1.3607   0.1136   1.5461   0.1486   1.0996   0.1763   12.341   0.6020   10.329   0.8534 2.011856 1.044352 
1 1 1   17    4   66 o   17.393   0.3547   3.0319   0.1208   3.2210   0.1940   2.9122   0.1543   17.811   0.5447   16.975   0.4546 0.8362389 0.7094702 
1 1 1   17    4   67 o   5.4757   0.8799   0.3662   0.0961   0.4551   0.1207   0.2125   0.1587   6.5767   0.9178   4.3748   1.5016 2.201980 1.759869 
1 1 1   17    4   68 o   3.8104   1.0051   0.1359   0.1074   0.2219   0.1532   0.0525   0.1508   4.3762   1.4754   3.2446   1.3652 1.131615 2.010158 
1 1 1   17    4   69 o   7.5708   0.6004   0.6036   0.0892   0.7874   0.1349   0.4612   0.1188   8.6145   0.7832   6.5271   0.9102 2.087315 1.200809 
1 1 1   17    4   70 o   3.5841   0.8792   0.1399   0.0815   0.2266   0.1193   0.0642   0.1115   4.2592   1.2899   2.9090   1.1949 1.350230 1.758312 
1 1 1   17    4   71 o   6.2006   0.6163   0.4131   0.0757   0.4870   0.1169   0.3597   0.0994   6.6660   0.8768   5.7352   0.8662 0.9307828 1.232515 
1 1 1   17    4   72 o   4.9722   0.7554   0.2806   0.0704   0.3268   0.1189   0.2557   0.0873   5.2133   1.1696   4.7312   0.9563 0.4820886 1.510783 
1 1 1   17    4   73 o   2.6169   0.7732   0.0395   0.0674   0.0413   0.0995   0.0379   0.0917   2.6628   1.1142   2.5710   1.0722 0.9180665E-01 1.546320 
1 1 1   17    4   74 o   5.6569   0.5207   0.3410   0.0509   0.3422   0.1010   0.3406   0.0589   5.5716   0.9063   5.7422   0.5131 -0.1706810 1.041448 
1 1 1   17    4   75 o   2.8496   0.7386   0.0823   0.0573   0.0342   0.0920   0.1128   0.0732   2.5474   1.0690   3.1518   1.0195 -0.6044362 1.477182 
1 1 1   17    4   76 f   4.2787   0.5717   0.1923   0.0452   0.2426   0.0784   0.1672   0.0554   4.6505   0.8749   3.9068   0.7361 0.7437611 1.143359 
1 1 1   17    4   77 o   3.2869   0.7052   0.1275   0.0505   0.0963   0.0871   0.1433   0.0620   3.0205   1.1048   3.5533   0.8765 -0.5328648 1.410303 
1 1 1   17    5    0 o  618.400   3.0837  3825.71   53.932  3825.71   53.932  3825.71   53.932  618.400   4.3611  618.400   4.3611 0.000000 0.000000 
1 1 1   17    5    1 o  114.763   1.9996  129.525   4.4086  139.527   7.4630  124.164   5.4638  118.106   3.1595  111.420   2.4519 6.686028 3.999247 
1 1 1   17    5    2 o  611.938   3.0541  3746.51   37.379  3744.25   52.805  3748.78   52.919  611.753   4.3158  612.122   4.3226 -0.3689575 6.108279 
1 1 1   17    5    3 o  515.539   2.8438  2658.72   29.320  2676.03   41.771  2641.91   41.165  517.192   4.0383  513.886   4.0052 3.306335 5.687664 
1 1 1   17    5    4 o  576.306   2.8876  3322.61   33.282  3337.98   47.311  3307.56   46.828  577.624   4.0954  574.988   4.0721 2.635864 5.775270 
1 1 1   17    5    5 o  248.061   1.5840  615.399   7.8583  618.171   11.167  612.679   11.060  248.614   2.2459  247.507   2.2343 1.106644 3.167984 
1 1 1   17    5    6 f  448.829   2.3082  2014.86   20.718  2001.28   29.075  2028.87   29.530  447.293   3.2501  450.365   3.2784 -3.071533 4.616443 
1 1 1   17    5    7 o  561.070   2.9576  3151.59   33.095  3120.45   48.539  3178.65   45.242  558.468   4.3457  563.672   4.0131 -5.205017 5.915266 
1 1 1   17    5    8 o  288.997   1.6922  835.413   9.7739  837.673   13.575  832.981   14.083  289.404   2.3454  288.591   2.4400 0.8133240 3.384474 
1 1 1   17    5    9 o  572.498   2.8672  3279.01   32.829  3285.76   46.499  3272.31   46.355  573.085   4.0569  571.912   4.0527 1.173401 5.734338 
1 1 1   17    5   10 o  243.417   1.8507  592.341   8.9821  589.001   12.216  596.270   13.252  242.672   2.5170  244.161   2.7138 -1.489395 3.701378 
1 1 1   17    5   11 o  342.434   1.9502  1173.15   13.291  1175.78   17.941  1169.96   19.786  342.862   2.6163  342.005   2.8926 0.8567810 3.900318 
1 1 1   17    5   12 o  519.676   2.9435  2701.40   30.548  2690.72   42.033  2713.36   44.474  518.594   4.0526  520.758   4.2701 -2.163513 5.887079 
1 1 1   17    5   13 o  514.396   2.9066  2647.42   29.861  2647.55   43.400  2647.30   41.149  514.401   4.2185  514.391   3.9998 0.9643555E-02 5.813264 
1 1 1   17    5   14 o  346.470   2.2539  1200.74   15.617  1193.65   21.950  1208.02   22.226  345.434   3.1771  347.506   3.1979 -2.072266 4.507843 
1 1 1   17    5   15 o  346.214   2.2908  1199.08   15.862  1201.01   22.443  1197.17   22.422  346.491   3.2386  345.936   3.2407 0.5546570 4.581604 
1 1 1   17    5   16 o  115.525   1.7819  133.898   4.1036  140.216   5.6677  126.937   5.9493  118.400   2.3934  112.651   2.6406 5.748405 3.563874 
1 1 1   17    5   17 o  122.067   2.0010  149.397   4.8649  153.318   6.6383  144.848   7.1504  123.803   2.6810  120.330   2.9711 3.472763 4.001915 
1 1 1   17    5   18 o  240.915   2.1306  579.743   9.9655  576.927   12.641  584.366   16.198  240.155   2.6318  241.675   3.3513 -1.519760 4.261141 
1 1 1   17    5   19 o  267.298   2.0197  714.410   10.776  709.263   14.754  720.295   15.776  266.270   2.7705  268.326   2.9396 -2.056458 4.039459 
1 1 1   17    5   20 o  140.063   1.4696  196.507   4.1097  202.366   5.7020  190.172   5.9287  142.240   2.0044  137.886   2.1499 4.354568 2.939282 
1 1 1   17    5   21 o  275.611   1.6618  759.688   9.1589  770.559   13.085  749.247   12.824  277.543   2.3573  273.679   2.3429 3.864502 3.323579 
1 1 1   17    5   22 o  207.671   1.5173  431.698   6.2347  433.392   8.2461  429.438   9.5261  208.152   1.9808  207.190   2.2989 0.9616089 3.034530 
1 1 1   17    5   23 o  101.092   1.6223  102.112   3.2776   97.176   4.5503  107.435   4.7252   98.556   2.3085  103.628   2.2799 -5.072060 3.244506 
1 1 1   17    5   24 o  232.705   1.5491  541.177   7.1926  533.645   9.8076  549.942   10.580  230.958   2.1232  234.452   2.2564 -3.493774 3.098263 
1 1 1   17    5   25 o   45.819   2.4238   21.421   2.1738   23.625   2.8934   18.564   3.2939   48.583   2.9778   43.054   3.8252 5.529064 4.847648 
1 1 1   17    5   26 o   63.545   1.7041   40.360   2.1550   39.961   2.8999   40.851   3.2204   63.197   2.2944   63.893   2.5202 -0.6958275 3.408152 
1 1 1   17    5   27 o  246.261   1.5068  606.687   7.4207  617.765   10.569  595.915   10.422  248.479   2.1267  244.044   2.1352 4.434372 3.013615 
1 1 1   17    5   28 o  263.572   1.4887  695.146   7.8474  694.733   11.061  695.565   11.136  263.494   2.0988  263.651   2.1118 -0.1566162 2.977391 
1 1 1   17    5   29 o  137.082   1.0303  188.078   2.8211  185.825   4.0800  190.143   3.9049  136.293   1.4968  137.870   1.4162 -1.577194 2.060563 
1 1 1   17    5   30 o  132.644   0.9602  176.007   2.5471  176.334   3.5765  175.669   3.6283  132.770   1.3469  132.518   1.3690 0.2512512 1.920483 
1 1 1   17    5   31 o   57.846   1.1946   33.434   1.3778   32.904   1.8702   34.063   2.0375   57.347   1.6307   58.345   1.7461 -0.9987984 2.389109 
1 1 1   17    5   32 o   75.275   0.9955   56.786   1.4961   59.188   2.0868   54.247   2.1461   76.916   1.3566   73.634   1.4573 3.282707 1.990954 
1 1 1   17    5   33 o   11.298   3.1610   0.6943   1.0570   0.6230   1.4893   0.7666   1.5003   11.141   4.4451   11.455   4.4955 -0.3134670 6.322035 
1 1 1   17    5   34 o  146.879   0.9219  215.823   2.7080  218.232   3.8520  213.468   3.8078  147.689   1.3041  146.068   1.3034 1.621017 1.843797 
1 1 1   17    5   35 o  162.620   0.9939  264.789   3.2272  261.551   4.6837  267.716   4.4528  161.670   1.4485  163.571   1.3611 -1.900757 1.987707 
1 1 1   17    5   36 o  124.097   0.9381  154.174   2.3273  157.383   3.2637  150.855   3.3196  125.413   1.3012  122.782   1.3518 2.631577 1.876279 
1 1 1   17    5   37 o  149.335   0.8877  223.102   2.6510  226.134   3.7908  220.201   3.7087  150.328   1.2608  148.343   1.2500 1.984360 1.775482 
1 1 1   17    5   38 o   29.649   1.4281   8.7870   0.8446   8.5548   1.1472   9.0619   1.2480   29.223   1.9627   30.074   2.0749 -0.8506413 2.856119 
1 1 1   17    5   39 o   82.950   0.7228   68.844   1.1991   68.437   1.6963   69.251   1.6952   82.705   1.0255   83.196   1.0188 -0.4912415 1.445559 
1 1 1   17    5   40 o  117.159   0.7563  137.286   1.7716  140.337   2.5406  134.398   2.4718  118.426   1.0727  115.893   1.0664 2.532837 1.512559 
1 1 1   17    5   41 o   16.373   2.0613   2.7619   0.6479   1.9410   0.8931   3.6742   0.9415   13.614   3.3079   19.132   2.4605 -5.517815 4.122679 
1 1 1   17    5   42 o   19.204   1.5039   3.6742   0.5698   2.9034   0.7730   4.5915   0.8433   17.009   2.2724   21.399   1.9705 -4.389938 3.007772 
1 1 1   17    5   43 o  150.811   0.8636  227.724   2.6000  227.952   3.5700  227.466   3.7942  150.897   1.1829  150.725   1.2586 0.1721191 1.727291 
1 1 1   17    5   44 o   87.195   0.7531   76.084   1.3132   77.513   1.8775   74.716   1.8374   87.996   1.0668   86.394   1.0634 1.602158 1.506293 
1 1 1   17    5   45 o   29.684   1.2355   8.8467   0.7328   8.6245   1.0508   9.0572   1.0225   29.318   1.7921   30.050   1.7014 -0.7314873 2.471071 
1 1 1   17    5   46 o   61.060   0.7422   37.331   0.9063   37.350   1.2775   37.312   1.2860   61.076   1.0458   61.044   1.0533 0.3202057E-01 1.484346 
1 1 1   17    5   47 o   9.8447   2.4736   0.8070   0.6329   0.3680   0.9085   1.2210   0.8823   8.6256   3.4599   11.064   3.5360 -2.438318 4.947132 
1 1 1   17    5   48 o   50.909   0.7466   25.943   0.7597   24.769   1.0594   27.186   1.0901   49.723   1.0653   52.095   1.0463 -2.371067 1.493174 
1 1 1   17    5   49 o   77.783   0.6464   60.593   1.0055   60.764   1.4172   60.419   1.4270   77.894   0.9097   77.671   0.9186 0.2227478 1.292813 
1 1 1   17    5   50 o   25.945   1.0543   6.7614   0.5469   6.8520   0.7862   6.6764   0.7612   26.112   1.5054   25.778   1.4764 0.3344498 2.108562 
1 1 1   17    5   51 o   23.270   1.0725   5.4685   0.4964   4.8155   0.7024   6.1198   0.7015   21.869   1.6060   24.672   1.4218 -2.802637 2.144903 
1 1 1   17    5   52 o   18.337   1.2433   3.3950   0.4541   3.3835   0.6727   3.4047   0.6155   18.300   1.8379   18.374   1.6749 -0.7320213E-01 2.486617 
1 1 1   17    5   53 o   25.736   0.8948   6.6641   0.4603   6.9677   0.6529   6.3642   0.6490   26.322   1.2403   25.150   1.2902 1.171486 1.789680 
1 1 1   17    5   54 o   16.564   1.2266   2.7957   0.4034   2.4126   0.5704   3.1790   0.5705   15.408   1.8511   17.721   1.6098 -2.313236 2.453203 
1 1 1   17    5   55 o   30.571   0.6641   9.4181   0.4030   9.6219   0.5414   9.1649   0.6036   30.953   0.8746   30.189   0.9996 0.7637234 1.328230 
1 1 1   17    5   56 o   17.378   0.9509   3.0732   0.3282   3.2097   0.4451   2.9106   0.4858   17.818   1.2490   16.938   1.4342 0.8799553 1.901776 
1 1 1   17    5   57 o   29.682   0.5517   8.8929   0.3257   9.3018   0.4446   8.4195   0.4785   30.431   0.7306   28.933   0.8268 1.497347 1.103345 
1 1 1   17    5   58 o   37.198   0.4372   13.903   0.3250   14.265   0.4538   13.522   0.4656   37.699   0.6018   36.697   0.6344 1.002552 0.8744342 
1 1 1   17    5   59 o   4.8593   1.4162   0.0912   0.2224   0.0420   0.3009   0.1505   0.3300   4.5566   1.9235   5.1619   2.0792 -0.6053519 2.832468 
1 1 1   17    5   60 o   7.1873   1.3503   0.5674   0.1977   0.6074   0.2677   0.5194   0.2932   7.4655   1.8094   6.9090   2.0049 0.5565042 2.700633 
1 1 1   17    5   61 o   19.528   0.4680   3.8606   0.1813   3.9879   0.2442   3.7040   0.2708   19.900   0.6135   19.156   0.7068 0.7434540 0.9359099 
1 1 1   17    5   62 o   6.8095   1.1928   0.5120   0.1608   0.5120   0.2140   0.5121   0.2437   6.8314   1.5937   6.7876   1.7752 0.4381466E-01 2.385631 
1 1 1   17    5   63 o   20.665   0.3559   4.3204   0.1402   4.3605   0.1742   4.2467   0.2362   20.826   0.4181   20.504   0.5760 0.3225918 0.7117780 
1 1 1   17    5   64 o   16.324   0.4618   2.7084   0.1507   2.6774   0.2162   2.7377   0.2101   16.228   0.6662   16.420   0.6397 -0.1921482 0.9235572 
1 1 1   17    5   65 o   6.1239   1.0067   0.4244   0.1203   0.4216   0.1600   0.4280   0.1826   6.1356   1.3405   6.1123   1.5024 0.2334881E-01 2.013466 
1 1 1   17    5   66 o   13.568   0.3547   1.9500   0.0865   2.0746   0.1040   1.6696   0.1560   14.350   0.3623   12.787   0.6099 1.563132 0.7094430 
1 1 1   17    5   67 o   6.3215   0.7590   0.4364   0.0920   0.4397   0.1198   0.4316   0.1434   6.4467   0.9295   6.1962   1.2001 0.2504435 1.517972 
1 1 1   17    5   68 o   7.6182   0.5509   0.6484   0.0782   0.8071   0.1035   0.4380   0.1192   8.8540   0.5846   6.3823   0.9339 2.471708 1.101817 
1 1 1   17    5   69 o   2.9152   0.8700   0.0384   0.0873   0.0958   0.1333  -0.0047   0.1154   3.2734   1.3202   2.5571   1.1333 0.7162559 1.739933 
1 1 1   17    5   70 o   4.2213   0.9058   0.2201   0.0818   0.2294   0.1316   0.2143   0.1043   4.2482   1.3666   4.1945   1.1891 0.5368996E-01 1.811540 
1 1 1   17    5   71 o   3.2448   0.8925   0.0932   0.0793   0.1639   0.1389   0.0590   0.0966   3.7259   1.3900   2.7636   1.1199 0.9622960 1.785039 
1 1 1   17    5   72 o   2.4015   0.7222   0.0213   0.0606   0.0127   0.0832   0.0311   0.0886   2.3092   0.9942   2.4938   1.0478 -0.1845827 1.444436 
1 1 1   17    5   73 o   4.5607   0.5875   0.2360   0.0511   0.2950   0.0703   0.1700   0.0744   5.2875   0.6645   3.8339   0.9691 1.453605 1.175035 
1 1 1   17    5   74 o   2.3997   0.7112   0.0237   0.0568   0.0535   0.0895   0.0035   0.0735   2.6674   1.0794   2.1321   0.9263 0.5353401 1.422356 
1 1 1   17    5   75 o   2.1378   0.6510   0.0097   0.0490   0.0029   0.0816   0.0135   0.0612   2.2271   0.9720   2.0485   0.8661 0.1786244 1.301929 
1 1 1   17    5   76 o   4.2709   0.7364   0.2121   0.0624   0.2455   0.0924   0.1842   0.0845   4.5869   1.0324   3.9549   1.0505 0.6320240 1.472846 
1 1 1   17    5   77 o   3.9557   0.6182   0.1773   0.0495   0.2415   0.0700   0.1134   0.0698   4.7556   0.7365   3.1557   0.9932 1.599920 1.236487 
1 1 1   17    6    0 o   78.430   2.2637   61.828   5.0035   61.828   5.0035   61.828   5.0035   78.430   3.2014   78.430   3.2014 0.000000 0.000000 
1 1 1   17    6    1 o  363.208   2.0011  1318.47   14.511  1336.21   21.218  1302.88   19.890  365.500   2.9026  360.917   2.7555 4.583496 4.002203 
1 1 1   17    6    2 o  144.818   1.7057  209.581   4.9382  203.878   6.8582  215.721   7.1162  142.774   2.4018  146.863   2.4227 -4.088272 3.411474 
1 1 1   17    6    3 o  408.699   2.1910  1670.81   17.895  1670.47   25.821  1671.12   24.822  408.658   3.1593  408.741   3.0365 -0.8322144E-01 4.381911 
1 1 1   17    6    4 o  225.746   1.4878  509.662   6.7172  513.855   9.5256  505.515   9.4737  226.670   2.1012  224.823   2.1069 1.847122 2.975597 
1 1 1   17    6    5 o  445.503   2.2985  1984.80   20.475  1963.40   28.581  2007.36   29.345  443.038   3.2256  447.969   3.2754 -4.930756 4.597031 
1 1 1   17    6    6 o  163.743   1.5737  268.257   5.1438  266.478   7.4959  269.840   7.0714  163.230   2.2961  164.257   2.1525 -1.027756 3.147317 
1 1 1   17    6    7 o  549.190   2.7622  3017.42   30.339  3023.45   42.951  3011.41   42.861  549.738   3.9065  548.642   3.9061 1.095703 5.524370 
1 1 1   17    6    8 o  175.225   1.8592  307.249   6.5116  302.009   9.3253  312.235   9.0966  173.765   2.6833  176.684   2.5743 -2.919052 3.718464 
1 1 1   17    6    9 o  566.514   2.8400  3209.28   32.162  3161.81   44.649  3260.47   46.367  562.165   3.9712  570.862   4.0612 -8.697021 5.680094 
1 1 1   17    6   10 o  392.763   2.2129  1542.31   17.343  1531.68   23.694  1554.58   25.452  391.310   3.0275  394.216   3.2282 -2.906311 4.425763 
1 1 1   17    6   11 o  121.086   1.7768  146.613   4.3010  152.686   6.1326  140.735   6.0338  123.553   2.4818  118.619   2.5433 4.934334 3.553545 
1 1 1   17    6   12 o  272.189   1.8733  741.022   10.174  741.424   14.902  740.671   13.925  272.256   2.7368  272.122   2.5585 0.1337891 3.746531 
1 1 1   17    6   13 o  237.038   1.7022  561.747   8.0680  547.997   11.278  576.160   11.547  234.068   2.4091  240.008   2.4055 -5.939453 3.404398 
1 1 1   17    6   14 o  629.525   4.0291  3971.57   49.752  3950.31   78.323  3985.96   64.417  628.031   6.2356  631.019   5.1042 -2.987610 8.058254 
1 1 1   17    6   15 o  230.631   1.9720  532.108   9.0955  528.865   12.905  535.308   12.821  229.932   2.8063  231.329   2.7712 -1.397354 3.943985 
1 1 1   17    6   16 o  129.366   1.5507  167.339   4.0104  169.144   5.7664  165.649   5.5813  130.041   2.2172  128.691   2.1685 1.349762 3.101312 
1 1 1   17    6   17 o  361.525   2.3022  1307.96   16.380  1309.28   21.349  1306.09   25.540  361.762   2.9508  361.287   3.5346 0.4744263 4.604392 
1 1 1   17    6   18 o  296.398   1.8889  878.936   11.192  881.801   15.606  875.902   16.060  296.897   2.6283  295.899   2.7137 0.9982910 3.777853 
1 1 1   17    6   19 o  456.164   2.5279  2082.00   23.057  2065.51   32.190  2099.38   33.042  454.312   3.5427  458.015   3.6071 -3.702728 5.055856 
1 1 1   17    6   20 o  206.243   1.4621  425.623   6.0213  428.044   8.2959  422.928   8.7535  206.864   2.0051  205.621   2.1286 1.243515 2.924267 
1 1 1   17    6   21 o  135.180   1.3048  182.625   3.5170  180.764   4.7802  184.820   5.1930  134.432   1.7779  135.929   1.9102 -1.497116 2.609566 
1 1 1   17    6   22 o  125.095   1.5962  156.607   3.9791  155.995   5.8780  157.125   5.4060  124.867   2.3537  125.323   2.1568 -0.4566803 3.192480 
1 1 1   17    6   23 o  230.679   1.3405  532.301   6.1830  531.731   8.6404  532.898   8.8516  230.553   1.8738  230.804   1.9175 -0.2509613 2.681096 
1 1 1   17    6   24 o  242.867   1.5239  590.076   7.4015  595.729   10.531  584.557   10.405  244.016   2.1578  241.718   2.1523 2.298584 3.047720 
1 1 1   17    6   25 o  150.247   1.2108  225.765   3.6377  231.159   5.1862  220.540   5.1039  152.014   1.7058  148.481   1.7187 3.532944 2.421531 
1 1 1   17    6   26 o  236.244   1.4542  558.645   6.8361  560.667   9.2237  556.182   10.183  236.725   1.9482  235.762   2.1595 0.9622040 2.908452 
1 1 1   17    6   27 o  217.757   1.3004  474.416   5.6634  477.741   8.0214  471.111   7.9973  218.518   1.8354  216.996   1.8427 1.521988 2.600843 
1 1 1   17    6   28 o  135.936   1.1286  184.465   3.0518  188.595   4.5817  181.172   4.0916  137.298   1.6685  134.575   1.5202 2.723709 2.257219 
1 1 1   17    6   29 o  161.354   1.3233  260.599   4.2617  261.806   5.8488  259.233   6.2223  161.756   1.8079  160.952   1.9330 0.8034668 2.646687 
1 1 1   17    6   30 o  131.821   1.0152  173.815   2.6763  176.256   3.8139  171.447   3.7564  132.732   1.4367  130.909   1.4347 1.823059 2.030389 
1 1 1   17    6   31 o   65.723   1.1001   43.129   1.4401   44.206   2.1474   42.249   1.9415   66.466   1.6154   64.981   1.4939 1.485062 2.200284 
1 1 1   17    6   32 o  142.107   0.9653  202.161   2.7359  203.613   3.7397  200.489   4.0130  142.659   1.3107  141.555   1.4175 1.104477 1.930595 
1 1 1   17    6   33 o  149.492   0.9346  223.593   2.7941  223.271   3.9278  223.923   3.9754  149.383   1.3147  149.601   1.3287 -0.2171478 1.869153 
1 1 1   17    6   34 o   79.474   0.8412   63.185   1.3371   62.381   1.8814   64.005   1.9006   78.963   1.1913   79.985   1.1881 -1.021515 1.682495 
1 1 1   17    6   35 o   50.273   1.0126   25.299   1.0177   25.066   1.4569   25.521   1.4222   50.047   1.4555   50.500   1.4081 -0.4534035 2.025193 
1 1 1   17    6   36 o   17.210   2.5332   3.0923   0.8440   3.3382   1.1901   2.8435   1.1971   17.931   3.4411   16.490   3.7184 1.441793 5.066370 
1 1 1   17    6   37 o  136.856   0.8407  187.344   2.3005  190.771   3.2953  184.085   3.2130  138.076   1.1933  135.635   1.1844 2.440430 1.681327 
1 1 1   17    6   38 o   16.738   2.3648   2.9152   0.7635   2.9020   1.0668   2.9291   1.0931   16.704   3.3111   16.772   3.3773 -0.6814957E-01 4.729677 
1 1 1   17    6   39 o   73.624   0.7450   54.165   1.0961   56.092   1.5896   52.418   1.5135   74.871   1.0615   72.378   1.0456 2.493004 1.489992 
1 1 1   17    6   40 o  138.533   0.8145  192.046   2.2567  194.323   3.2149  189.834   3.1684  139.342   1.1536  137.724   1.1503 1.618637 1.629095 
1 1 1   17    6   41 o   81.283   0.6704   66.102   1.0897   66.521   1.5576   65.700   1.5251   81.535   0.9552   81.031   0.9410 0.5040512 1.340845 
1 1 1   17    6   42 o   50.469   0.7218   25.486   0.7282   26.660   1.0385   24.350   1.0215   51.613   1.0060   49.326   1.0355 2.287029 1.443697 
1 1 1   17    6   43 f   24.355   1.1034   5.9382   0.5371   5.7640   0.7438   6.1281   0.7765   23.983   1.5506   24.728   1.5702 -0.7452049 2.206768 
1 1 1   17    6   44 o   63.420   0.7104   40.271   0.8854   40.213   1.3870   40.311   1.1502   63.375   1.0943   63.464   0.9062 -0.8945465E-01 1.420816 
1 1 1   17    6   45 f   29.771   1.2285   8.9203   0.7287   8.0798   1.0350   9.7465   1.0262   28.371   1.8241   31.171   1.6460 -2.799997 2.456973 
1 1 1   17    6   46 o   57.928   0.7508   33.594   0.8697   34.192   1.2449   33.024   1.2154   58.431   1.0653   57.425   1.0583 1.006409 1.501593 
1 1 1   17    6   47 o   71.190   0.6837   50.748   0.9734   50.330   1.3655   51.179   1.3879   70.893   0.9631   71.487   0.9707 -0.5944672 1.367424 
1 1 1   17    6   48 o   21.037   1.4029   4.4580   0.5899   4.3081   0.8366   4.6063   0.8320   20.683   2.0225   21.392   1.9447 -0.7096577 2.805781 
1 1 1   17    6   49 o   68.781   0.6399   47.387   0.8802   47.618   1.2453   47.155   1.2444   68.949   0.9031   68.612   0.9068 0.3363876 1.279780 
1 1 1   17    6   50 o   50.559   0.6940   25.622   0.7017   26.215   0.9975   25.041   0.9873   51.139   0.9753   49.979   0.9877 1.159275 1.388091 
1 1 1   17    6   51 o   30.871   0.8591   9.5717   0.5302   9.2215   0.7467   9.9278   0.7530   30.299   1.2322   31.442   1.1974 -1.142742 1.718210 
1 1 1   17    6   52 o   31.850   0.7852   10.186   0.5001   10.408   0.7096   9.9676   0.7050   32.195   1.1020   31.504   1.1189 0.6905804 1.570454 
1 1 1   17    6   53 o   24.500   0.8738   6.0419   0.4281   5.9030   0.6006   6.1853   0.6103   24.213   1.2402   24.787   1.2312 -0.5735073 1.747516 
1 1 1   17    6   54 o   7.8108   1.9959   0.5451   0.4005   0.4651   0.6029   0.6084   0.5359   7.6468   2.8866   7.9749   2.7573 -0.3280854 3.991873 
1 1 1   17    6   55 o   12.842   1.3660   1.7290   0.3366   2.0713   0.4755   1.3854   0.4765   14.262   1.6671   11.422   2.1644 2.839990 2.732048 
1 1 1   17    6   56 o   5.9619   1.6762   0.2149   0.2978   0.1957   0.4060   0.2373   0.4383   5.8065   2.3195   6.1172   2.4205 -0.3107605 3.352478 
1 1 1   17    6   57 o   44.915   0.4355   20.254   0.3904   20.382   0.5364   20.110   0.5693   45.071   0.5951   44.759   0.6359 0.3119507 0.8709251 
1 1 1   17    6   58 f   32.285   0.4485   10.483   0.2888   10.610   0.3955   10.338   0.4228   32.500   0.6084   32.069   0.6592 0.4310837 0.8970421 
1 1 1   17    6   59 o   15.203   0.7145   2.3410   0.2164   2.3000   0.2922   2.3908   0.3221   15.064   0.9697   15.341   1.0497 -0.2770205 1.429061 
1 1 1   17    6   60 o   12.638   0.7768   1.6318   0.1951   1.6411   0.2622   1.6202   0.2920   12.693   1.0330   12.582   1.1604 0.1111660 1.553589 
1 1 1   17    6   61 o   12.430   0.6978   1.5546   0.1722   1.3410   0.2293   1.8310   0.2608   11.461   1.0003   13.400   0.9730 -1.938734 1.395515 
1 1 1   17    6   62 o   11.212   0.6928   1.2995   0.1529   1.3481   0.2018   1.2340   0.2343   11.488   0.8785   10.936   1.0714 0.5523958 1.385517 
1 1 1   17    6   63 o   11.023   0.6473   1.2657   0.1402   1.3593   0.1865   1.1442   0.2126   11.530   0.8088   10.515   1.0109 1.015811 1.294613 
1 1 1   17    6   64 o   8.3226   0.7799   0.7490   0.1253   0.8379   0.1644   0.6257   0.1935   8.9937   0.9138   7.6515   1.2642 1.342183 1.559882 
1 1 1   17    6   65 o   3.1329   0.9936  -0.0524   0.1304   0.0064   0.1838  -0.1121   0.1852   3.3517   1.4608   2.9141   1.3472 0.4376366 1.987112 
1 1 1   17    6   66 o   4.6208   1.0151   0.2322   0.1039   0.1690   0.1343   0.3264   0.1639   3.9751   1.3797   5.2666   1.4893 -1.291499 2.030180 
1 1 1   17    6   67 o   3.4495   0.9514   0.1011   0.0933   0.0798   0.1206   0.1330   0.1474   3.1909   1.2674   3.7082   1.4192 -0.5173745 1.902752 
1 1 1   17    6   68 o   4.8858   0.9017   0.2877   0.0884   0.2914   0.1153   0.2825   0.1376   4.9806   1.1749   4.7911   1.3682 0.1895108 1.803425 
1 1 1   17    6   69 o   5.6057   0.8299   0.3525   0.0859   0.4654   0.1514   0.2988   0.1044   6.1621   1.2716   5.0492   1.0668 1.112894 1.659879 
1 1 1   17    6   70 o   2.6070   0.8113   0.0060   0.0828  -0.0731   0.1413   0.0473   0.1022   2.4884   1.1605   2.7257   1.1340 -0.2373767 1.622580 
1 1 1   17    6   71 o   5.6758   0.7053   0.3656   0.0693   0.3663   0.1313   0.3653   0.0815   5.4817   1.2279   5.8699   0.6944 -0.3882260 1.410667 
1 1 1   17    6   72 o   4.3517   0.6935   0.2177   0.0574   0.2208   0.0945   0.2159   0.0722   4.3095   1.0941   4.3940   0.8525 -0.8453560E-01 1.387010 
1 1 1   17    6   73 o   2.9476   0.7384   0.0926   0.0536   0.0949   0.0863   0.0911   0.0684   3.0041   1.0995   2.8910   0.9860 0.1131763 1.476863 
1 1 1   17    6   74 o   4.4138   0.5545   0.2101   0.0472   0.2263   0.0740   0.1990   0.0613   4.4999   0.8532   4.3277   0.7085 0.1721754 1.108960 
1 1 1   17    6   75 o   2.7479   0.7434   0.0561   0.0604   0.0002   0.0820   0.1225   0.0893   2.2151   0.9705   3.2808   1.1265 -1.065631 1.486898 
1 1 1   17    6   76 o   3.5528   0.7204   0.1474   0.0541   0.1304   0.0775   0.1636   0.0756   3.3542   1.0444   3.7514   0.9924 -0.3971939 1.440725 
1 1 1   17    7    0 o  169.098   1.9458  286.203   9.3009  286.203   9.3009  286.203   9.3009  169.098   2.7518  169.098   2.7518 0.000000 0.000000 
1 1 1   17    7    1 o  282.068   1.6914  795.488   9.5290  800.853   13.863  790.684   13.119  282.968   2.4496  281.168   2.3330 1.799957 3.382868 
1 1 1   17    7    2 o  115.578   1.5968  133.660   3.6888  135.454   5.1480  131.766   5.2883  116.376   2.2118  114.780   2.3037 1.595848 3.193560 
1 1 1   17    7    3 o  113.605   1.6187  129.047   3.6773  126.678   5.1525  131.507   5.2499  112.542   2.2891  114.667   2.2892 -2.124924 3.237368 
1 1 1   17    7    4 o  298.195   1.8299  889.480   10.911  909.543   15.438  869.456   15.423  301.556   2.5598  294.834   2.6156 6.721466 3.659744 
1 1 1   17    7    5 o   70.610   2.2303   49.861   3.1489   51.422   4.4895   48.349   4.4178   71.698   3.1308   69.522   3.1772 2.175957 4.460591 
1 1 1   17    7    6 o  357.546   2.2364  1278.80   15.854  1278.84   24.058  1278.76   21.077  357.544   3.3643  357.548   2.9475 -0.3936768E-02 4.472851 
1 1 1   17    7    7 o  223.374   1.5940  498.853   7.1174  504.689   10.257  493.433   9.8848  224.633   2.2829  222.115   2.2252 2.518143 3.187970 
1 1 1   17    7    8 f  117.124   2.4256  137.205   5.6812  139.120   8.1142  135.363   7.9569  117.925   3.4404  116.322   3.4202 1.603027 4.851197 
1 1 1   17    7    9 o  218.638   1.6700  477.713   7.2972  488.104   10.567  468.240   10.089  220.908   2.3917  216.367   2.3315 4.540604 3.340093 
1 1 1   17    7   10 o  233.523   1.7467  545.583   8.1525  549.156   11.345  541.768   11.723  234.315   2.4209  232.731   2.5185 1.583557 3.493391 
1 1 1   17    7   11 o  175.103   1.5739  306.665   5.5113  307.052   7.8501  306.289   7.7395  175.211   2.2402  174.994   2.2114 0.2172546 3.147767 
1 1 1   17    7   12 o  276.677   1.9676  765.329   10.881  777.025   15.719  754.569   15.077  278.705   2.8200  274.650   2.7447 4.054260 3.935251 
1 1 1   17    7   13 o  686.366   4.2923  4719.62   58.824  4704.32   85.615  4733.30   80.958  685.279   6.2467  687.454   5.8883 -2.174622 8.584502 
1 1 1   17    7   14 o  477.668   2.9814  2283.88   28.292  2281.19   42.528  2286.02   37.895  477.392   4.4542  477.945   3.9643 -0.5525208 5.962872 
1 1 1   17    7   15 o  151.223   1.7293  228.743   5.2255  228.503   7.2375  229.005   7.5526  151.141   2.3943  151.305   2.4958 -0.1638336 3.458566 
1 1 1   17    7   16 o  245.278   1.7195  601.937   8.4243  604.449   11.638  599.172   12.211  245.818   2.3671  244.738   2.4946 1.079605 3.438961 
1 1 1   17    7   17 o  126.251   1.9815  159.092   4.8901  157.714   6.2698  161.232   7.8138  125.561   2.4967  126.941   3.0777 -1.380623 3.963058 
1 1 1   17    7   18 o  332.528   1.9403  1106.13   12.898  1100.29   17.956  1112.35   18.540  331.624   2.7073  333.432   2.7802 -1.808655 3.880570 
1 1 1   17    7   19 o  181.138   1.2554  327.754   4.5413  320.706   6.2265  335.764   6.6379  179.061   1.7386  183.215   1.8115 -4.153595 2.510861 
1 1 1   17    7   20 o   75.240   1.5234   56.474   2.2819   55.054   3.0662   58.237   3.4164   74.184   2.0666   76.296   2.2389 -2.112068 3.046885 
1 1 1   17    7   21 o  311.941   1.6595  973.438   10.351  967.555   14.448  979.641   14.836  310.974   2.3230  312.907   2.3706 -1.932892 3.319079 
1 1 1   17    7   22 o  151.802   1.3471  231.056   4.0578  226.105   6.0991  234.987   5.4354  150.336   2.0285  153.268   1.7732 -2.932037 2.694229 
1 1 1   17    7   23 o   36.994   2.3649   13.919   1.7197   15.304   2.3074   12.190   2.5794   39.101   2.9506   34.888   3.6967 4.213154 4.729846 
1 1 1   17    7   24 o  198.222   1.2028  393.083   4.7682  394.885   6.7090  391.245   6.7780  198.682   1.6884  197.763   1.7137 0.9188690 2.405688 
1 1 1   17    7   25 o  125.066   1.3089  156.268   3.1264  155.740   3.8792  157.246   5.2810  124.774   1.5545  125.358   2.1063 -0.5840302 2.617853 
1 1 1   17    7   26 o   67.310   1.7680   45.767   2.2918   46.960   2.8963   43.768   3.7479   68.504   2.1140   66.116   2.8344 2.387917 3.535920 
1 1 1   17    7   27 o  187.288   1.1800  350.860   4.4188  347.844   6.1660  354.044   6.3358  186.462   1.6534  188.115   1.6840 -1.652603 2.360031 
1 1 1   17    7   28 o  294.236   1.6854  867.118   9.8857  861.413   14.558  872.000   13.467  293.324   2.4815  295.148   2.2813 -1.824158 3.370832 
1 1 1   17    7   29 o   78.295   1.0683   61.319   1.6723   61.812   2.4020   60.856   2.3295   78.600   1.5280   77.990   1.4935 0.6097412 2.136635 
1 1 1   17    7   30 o   61.524   1.1300   37.819   1.3816   37.382   1.8470   38.375   2.0816   61.123   1.5109   61.925   1.6807 -0.8027649 2.260034 
1 1 1   17    7   31 o  113.167   0.9553  128.056   2.1612  125.642   3.0021  130.652   3.1137  112.062   1.3395  114.273   1.3624 -2.211548 1.910583 
1 1 1   17    7   32 o   68.116   1.3114   47.043   1.7079   48.587   2.1427   44.354   2.8283   69.679   1.5375   66.552   2.1249 3.126923 2.622799 
1 1 1   17    7   33 o   73.979   0.9294   54.701   1.3740   57.957   1.9765   51.656   1.9113   76.108   1.2985   71.851   1.3301 4.257385 1.858812 
1 1 1   17    7   34 o  149.322   0.9875  223.202   2.9476  220.873   4.2268  225.406   4.1127  148.562   1.4226  150.082   1.3701 -1.520706 1.975093 
1 1 1   17    7   35 o   65.340   0.8999   42.358   1.1626   40.448   1.5192   45.058   1.8063   63.579   1.1947   67.100   1.3459 -3.520332 1.799702 
1 1 1   17    7   36 o   42.178   1.0464   17.808   0.8826   17.502   1.2474   18.116   1.2491   41.814   1.4916   42.542   1.4681 -0.7283821 2.092852 
1 1 1   17    7   37 o   86.036   0.7308   74.048   1.2572   73.531   1.7561   74.593   1.8008   85.728   1.0242   86.344   1.0428 -0.6159973 1.461665 
1 1 1   17    7   38 o   60.583   0.7684   36.748   0.9305   37.555   1.3037   35.910   1.3285   61.263   1.0640   59.904   1.1088 1.358551 1.536757 
1 1 1   17    7   39 o   29.346   1.2688   8.7426   0.7341   9.5604   0.9904   7.7452   1.0937   30.895   1.6028   27.797   1.9673 3.098511 2.537616 
1 1 1   17    7   40 o   57.300   0.7297   32.857   0.8362   32.881   1.1820   32.832   1.1832   57.321   1.0310   57.279   1.0329 0.4244232E-01 1.459397 
1 1 1   17    7   41 o   56.547   0.6921   32.001   0.7825   32.809   1.1088   31.199   1.1045   57.258   0.9683   55.835   0.9890 1.423111 1.384109 
1 1 1   17    7   42 o   66.618   0.6471   44.400   0.8621   45.297   1.2308   43.537   1.2080   67.278   0.9147   65.958   0.9157 1.319565 1.294283 
1 1 1   17    7   43 o   7.4010   2.1880   0.0913   0.5448   0.2151   0.7563  -0.0422   0.7853   7.6479   3.1218   7.1540   3.0667 0.4939070 4.376094 
1 1 1   17    7   44 o   22.285   1.1162   4.9831   0.4972   5.0739   0.6944   4.8876   0.7121   22.495   1.5435   22.075   1.6129 0.4197254 2.232452 
1 1 1   17    7   45 o   47.137   0.7374   22.296   0.6547   22.110   1.1339   22.389   0.8019   46.979   1.2069   47.295   0.8478 -0.3168068 1.474886 
1 1 1   17    7   46 o   38.826   0.9199   15.109   0.7142   15.546   1.0176   14.686   1.0026   39.379   1.2920   38.273   1.3098 1.106491 1.839837 
1 1 1   17    7   47 o   31.638   1.0201   10.047   0.6447   9.4267   0.9059   10.683   0.9177   30.646   1.4780   32.629   1.4062 -1.983440 2.040111 
1 1 1   17    7   48 o   31.768   1.0153   10.136   0.6448   10.487   0.9115   9.7842   0.9123   32.321   1.4101   31.215   1.4613 1.106913 2.030669 
1 1 1   17    7   49 o   20.360   1.4084   4.1818   0.5730   3.9467   0.7993   4.4305   0.8219   19.768   2.0216   20.951   1.9614 -1.182657 2.816737 
1 1 1   17    7   50 o   52.806   0.6689   27.943   0.7063   27.415   0.9837   28.504   1.0146   52.293   0.9406   53.320   0.9515 -1.026833 1.337900 
1 1 1   17    7   51 o   46.159   0.6360   21.356   0.5869   21.147   0.8161   21.580   0.8447   45.927   0.8885   46.392   0.9104 -0.4647560 1.272088 
1 1 1   17    7   52 o   42.660   0.6290   18.265   0.5364   18.499   0.7495   18.020   0.7681   42.942   0.8726   42.377   0.9062 0.5650673 1.258094 
1 1 1   17    7   53 o   46.981   0.6056   22.178   0.5650   21.948   0.8490   22.361   0.7569   46.751   0.9080   47.211   0.8017 -0.4599380 1.211281 
1 1 1   17    7   54 o   15.048   1.1855   2.3058   0.3551   2.5886   0.5075   2.0344   0.4972   15.966   1.5893   14.130   1.7594 1.835976 2.370943 
1 1 1   17    7   55 o   8.1607   1.7403   0.7049   0.3087   0.7866   0.4366   0.6232   0.4365   8.5585   2.4343   7.7629   2.4877 0.7955618 3.480570 
1 1 1   17    7   56 o   22.896   0.6749   5.3181   0.3056   5.5393   0.4082   5.0359   0.4610   23.457   0.8700   22.335   1.0320 1.121641 1.349762 
1 1 1   17    7   57 o   23.922   0.5645   5.7390   0.2694   5.4312   0.3655   6.1052   0.3987   23.225   0.7868   24.619   0.8097 -1.393978 1.128996 
1 1 1   17    7   58 o   6.3583   1.5056   0.4131   0.2252   0.4181   0.3087   0.4074   0.3292   6.3623   2.0948   6.3543   2.1631 0.7964134E-02 3.011154 
1 1 1   17    7   59 o   14.315   0.7485   2.1299   0.2096   2.4830   0.2864   1.7225   0.3076   15.652   0.9148   12.978   1.1850 2.674222 1.497056 
1 1 1   17    7   60 o   19.858   0.4893   3.9582   0.1932   3.7881   0.2574   4.1778   0.2924   19.380   0.6640   20.337   0.7188 -0.9575253 0.9785932 
1 1 1   17    7   61 o   3.8102   1.1733  -0.0391   0.1705  -0.1368   0.2317   0.0761   0.2517   3.3401   1.5290   4.2803   1.7802 -0.9402359 2.346658 
1 1 1   17    7   62 o   7.9585   1.0186   0.6764   0.1580   0.5899   0.2113   0.7859   0.2378   7.3103   1.4970   8.6068   1.3817 -1.296557 2.037166 
1 1 1   17    7   63 o   11.124   0.6348   1.2890   0.1393   1.3714   0.1863   1.1847   0.2097   11.564   0.8056   10.684   0.9812 0.8799133 1.269514 
1 1 1   17    7   64 o   6.3604   1.0694   0.4571   0.1344   0.3647   0.1801   0.5732   0.2019   5.6181   1.5526   7.1026   1.4710 -1.484479 2.138735 
1 1 1   17    7   65 o   4.1284   1.0942   0.1655   0.1227   0.1281   0.1688   0.2073   0.1787   3.8539   1.5090   4.4029   1.5850 -0.5490210 2.188457 
1 1 1   17    7   66 o   2.9336   0.9270  -0.0278   0.1102  -0.0438   0.1466  -0.0071   0.1670   2.7637   1.2481   3.1036   1.3709 -0.3399072 1.853928 
1 1 1   17    7   67 o   5.8077   0.8178   0.3989   0.0920   0.5094   0.1252   0.2694   0.1355   6.8879   0.9087   4.7276   1.3600 2.160356 1.635652 
1 1 1   17    7   68 o   4.1176   0.8064   0.2093   0.0817   0.3283   0.1067   0.0409   0.1269   5.3411   1.0355   2.8940   1.2365 2.447141 1.612845 
1 1 1   17    7   69 o   3.2712   0.8067   0.1051   0.0731   0.1991   0.1020   0.0059   0.1048   4.0489   1.1851   2.4935   1.0947 1.555363 1.613319 
1 1 1   17    7   70 o   5.9694   0.5729   0.3789   0.0669   0.4179   0.1082   0.3548   0.0851   6.1752   0.8763   5.7636   0.7383 0.4115677 1.145894 
1 1 1   17    7   71 o   2.1178   0.6726  -0.0208   0.0595  -0.0098   0.0863  -0.0307   0.0820   2.2037   0.9779   2.0319   0.9236 0.1718276 1.345150 
1 1 1   17    7   72 o   2.6592   0.7391   0.0505   0.0568   0.0998   0.0928   0.0209   0.0719   3.0772   1.1385   2.2413   0.9428 0.8358970 1.478184 
1 1 1   17    7   73 o   2.6541   0.7033   0.0679   0.0507   0.0461   0.0819   0.0815   0.0646   2.5433   1.0311   2.7649   0.9568 -0.2216365 1.406669 
1 1 1   17    7   74 o   3.6986   0.6583   0.1569   0.0495   0.1988   0.0709   0.1168   0.0693   4.2010   0.8728   3.1961   0.9858 1.004833 1.316620 
1 1 1   17    7   75 o   3.5836   0.7134   0.1470   0.0523   0.1631   0.0840   0.1367   0.0669   3.7176   1.0711   3.4496   0.9426 0.2679791 1.426805 
1 1 1   17    7   76 o   2.6253   0.6910   0.0522   0.0537  -0.0137   0.0765   0.1162   0.0754   2.0577   0.9163   3.1930   1.0347 -1.135296 1.382077 
1 1 1   17    8    0 o   25.186   6.8409   8.6504   4.5879   8.6504   4.5879   8.6504   4.5879   25.186   9.6745   25.186   9.6745 0.000000 0.000000 
1 1 1   17    8    1 o  169.611   1.6349  287.519   5.4922  289.271   8.3832  286.202   7.2696  170.061   2.4648  169.161   2.1487 0.8997650 3.269878 
1 1 1   17    8    2 o  345.940   2.1124  1196.24   14.588  1182.94   19.986  1211.42   21.344  343.886   2.9058  347.995   3.0667 -4.108490 4.224734 
1 1 1   17    8    3 o  189.695   1.6133  359.874   6.1200  357.719   8.5785  362.107   8.7335  189.117   2.2681  190.273   2.2950 -1.156021 3.226616 
1 1 1   17    8    4 o  145.953   1.5568  213.116   4.5425  211.079   6.5035  215.055   6.3474  145.272   2.2384  146.635   2.1644 -1.362778 3.113668 
1 1 1   17    8    5 o  192.985   1.8425  372.488   7.1093  370.849   9.9238  374.215   10.190  192.550   2.5769  193.421   2.6340 -0.8706818 3.684947 
1 1 1   17    8    6 o  572.296   3.3051  3278.07   37.830  3278.50   53.595  3277.64   53.405  572.332   4.6822  572.259   4.6661 0.7287598E-01 6.610269 
1 1 1   17    8    7 f   68.668   2.5454   47.161   3.4933   49.696   4.9903   44.725   4.8916   70.477   3.5403   66.859   3.6582 3.618721 5.090793 
1 1 1   17    8    8 o  319.454   2.0441  1020.88   13.059  1032.94   18.489  1008.88   18.449  321.337   2.8768  317.571   2.9046 3.765656 4.088158 
1 1 1   17    8    9 f  349.205   2.4710  1223.84   17.141  1255.22   23.111  1185.48   25.555  354.207   3.2624  344.202   3.7122 10.00552 4.942045 
1 1 1   17    8   10 o  330.898   2.2912  1093.26   15.077  1075.43   20.199  1115.70   22.658  327.865   3.0803  333.932   3.3927 -6.066864 4.582414 
1 1 1   17    8   11 f  415.113   2.4766  1723.60   20.552  1705.10   28.570  1743.44   29.585  412.808   3.4605  417.419   3.5438 -4.610474 4.953159 
1 1 1   17    8   12 o  334.901   2.0917  1121.75   14.008  1140.19   20.037  1104.13   19.591  337.591   2.9677  332.211   2.9485 5.379120 4.183416 
1 1 1   17    8   13 o  117.796   2.0972  138.627   4.8977  137.358   6.4971  140.297   7.4540  117.175   2.7724  118.416   3.1474 -1.240219 4.194302 
1 1 1   17    8   14 o  197.734   1.7988  392.227   7.0314  383.707   10.734  398.631   9.3057  195.842   2.7406  199.626   2.3308 -3.784317 3.597691 
1 1 1   17    8   15 o  291.627   1.8063  850.768   10.524  851.937   15.243  849.703   14.548  291.816   2.6118  291.439   2.4959 0.3773499 3.612607 
1 1 1   17    8   16 o  155.643   1.4960  242.457   4.6508  239.573   6.7313  245.091   6.4332  154.755   2.1748  156.530   2.0549 -1.774887 2.992097 
1 1 1   17    8   17 f  213.192   1.3370  454.701   5.6997  459.162   8.0167  450.142   8.1052  214.250   1.8709  212.134   1.9104 2.116165 2.673913 
1 1 1   17    8   18 o  169.656   1.2194  287.737   4.1306  285.041   5.6676  290.792   6.0326  168.810   1.6787  170.502   1.7691 -1.691895 2.438766 
1 1 1   17    8   19 o  109.864   1.2249  120.655   2.6841  119.686   3.6554  121.789   3.9539  109.386   1.6709  110.341   1.7917 -0.9544220 2.449879 
1 1 1   17    8   20 o   91.583   1.4579   84.056   2.6604   82.093   3.9091   85.749   3.6311   90.584   2.1578   92.583   1.9610 -1.999146 2.915704 
1 1 1   17    8   21 o  119.987   1.1243  144.015   2.6964  144.190   3.7513  143.828   3.8784  120.063   1.5622  119.911   1.6172 0.1518860 2.248533 
1 1 1   17    8   22 o   68.240   1.3714   46.495   1.8692   44.818   2.5652   48.394   2.7294   66.931   1.9163   69.550   1.9622 -2.618523 2.742702 
1 1 1   17    8   23 o  243.148   1.6019  590.756   7.7706  603.478   11.451  579.896   10.580  245.566   2.3315  240.731   2.1974 4.835724 3.203811 
1 1 1   17    8   24 f  243.636   1.3458  593.845   6.5564  590.580   9.1756  597.251   9.3719  242.952   1.8883  244.319   1.9180 -1.366165 2.691547 
1 1 1   17    8   25 o   31.609   2.2351   10.141   1.3925   11.796   1.9359   8.3659   2.0044   34.323   2.8201   28.895   3.4684 5.427967 4.470200 
1 1 1   17    8   26 o   91.578   1.1920   83.868   2.1586   83.639   2.8450   84.180   3.3139   91.434   1.5558   91.722   1.8065 -0.2882996 2.384058 
1 1 1   17    8   27 o  188.393   1.1099  355.103   4.1817  355.421   5.8926  354.781   5.9352  188.478   1.5632  188.308   1.5759 0.1705627 2.219719 
1 1 1   17    8   28 o  126.412   0.9726  159.861   2.4544  160.072   3.5849  159.675   3.3673  126.489   1.4171  126.336   1.3327 0.1534805 1.945299 
1 1 1   17    8   29 o  137.854   1.0189  190.332   2.7831  188.734   4.2243  191.557   3.6994  137.337   1.5379  138.371   1.3368 -1.034012 2.037711 
1 1 1   17    8   30 o  101.022   1.0447  101.977   2.0960  103.316   3.1662  100.932   2.7964  101.609   1.5580  100.437   1.3921 1.172028 2.089385 
1 1 1   17    8   31 o   43.041   1.3331   18.595   1.1434   19.229   1.5684   17.875   1.6704   43.829   1.7892   42.253   1.9767 1.575317 2.666190 
1 1 1   17    8   32 o  136.831   1.0171  187.286   2.7802  188.813   4.0389  185.912   3.8328  137.358   1.4702  136.303   1.4060 1.055008 2.034268 
1 1 1   17    8   33 o   42.171   1.5794   18.408   1.2635   19.973   1.5966   15.786   2.0668   44.663   1.7874   39.680   2.6044 4.983482 3.158763 
1 1 1   17    8   34 o   84.901   0.9496   72.145   1.6120   71.748   2.3043   72.526   2.2559   84.671   1.3608   85.131   1.3250 -0.4598465 1.899269 
1 1 1   17    8   35 o  124.934   0.9102  156.202   2.2743  156.700   3.2225  155.708   3.2103  125.133   1.2876  124.736   1.2868 0.3968506 1.820427 
1 1 1   17    8   36 o   49.827   1.0369   24.500   1.0062   26.369   1.6456   23.384   1.2715   51.318   1.6033   48.336   1.3153 2.981483 2.073798 
1 1 1   17    8   37 o   60.454   0.7637   36.561   0.9223   36.365   1.2729   36.778   1.3382   60.285   1.0558   60.624   1.1037 -0.3389664 1.527322 
1 1 1   17    8   38 o   16.643   2.1059   2.8152   0.6778   2.1547   0.9193   3.6019   1.0033   14.348   3.2745   18.937   2.6490 -4.589518 4.211825 
1 1 1   17    8   39 o  111.029   0.7477  123.363   1.6574  123.271   2.2769  123.467   2.4172  110.987   1.0257  111.070   1.0881 -0.8303833E-01 1.495396 
1 1 1   17    8   40 o  126.362   0.7663  159.829   1.9365  160.663   2.7232  158.976   2.7542  126.696   1.0747  126.027   1.0927 0.6685486 1.532630 
1 1 1   17    8   41 o   31.697   0.9771   10.074   0.6185   10.285   0.8571   9.8447   0.8933   32.046   1.3373   31.348   1.4248 0.6972179 1.954111 
1 1 1   17    8   42 o   94.901   0.6547   90.142   1.2425   90.554   1.7520   89.725   1.7625   95.119   0.9209   94.682   0.9307 0.4370499 1.309349 
1 1 1   17    8   43 o   21.506   1.2591   4.6482   0.5406   4.7860   0.7504   4.4995   0.7797   21.841   1.7178   21.172   1.8413 0.6690063 2.518145 
1 1 1   17    8   44 o   8.5950   2.2271   0.5957   0.5026   0.5007   0.7060   0.6934   0.7157   8.2643   3.1225   8.9257   3.1765 -0.6613741 4.454233 
1 1 1   17    8   45 o   51.076   0.6001   26.100   0.6127   26.588   0.8824   25.647   0.8514   51.535   0.8561   50.616   0.8410 0.9191933 1.200112 
1 1 1   17    8   46 o   27.550   0.7803   7.4693   0.4259   6.3137   0.5628   9.0176   0.6514   25.100   1.1210   30.000   1.0857 -4.899174 1.560588 
1 1 1   17    8   47 o   28.528   1.1290   8.1829   0.6437   8.3538   0.8999   8.0040   0.9211   28.836   1.5604   28.219   1.6321 0.6163177 2.257968 
1 1 1   17    8   48 o   20.017   1.4776   4.0287   0.5877   3.8872   0.7815   4.2127   0.8914   19.624   1.9911   20.410   2.1838 -0.7860394 2.955271 
1 1 1   17    8   49 o   34.415   0.8356   11.894   0.5747   11.958   0.7980   11.824   0.8282   34.516   1.1561   34.315   1.2067 0.2005119 1.671133 
1 1 1   17    8   50 f   8.6125   2.1580   0.6507   0.4751   0.8996   0.6670   0.3944   0.6770   9.4721   3.0790   7.7530   3.0244 1.719062 4.315921 
1 1 1   17    8   51 f   33.281   0.7308   11.123   0.4863   11.493   0.6910   10.760   0.6844   33.831   1.0213   32.731   1.0455 1.100052 1.461511 
1 1 1   17    8   52 o   54.129   0.5455   29.355   0.5902   28.573   0.8168   30.209   0.8537   53.377   0.7652   54.881   0.7778 -1.504944 1.091082 
1 1 1   17    8   53 o   18.666   0.9942   3.5177   0.3693   4.0295   0.5352   3.0528   0.5101   19.969   1.3401   17.363   1.4690 2.605980 1.988391 
1 1 1   17    8   54 o   27.204   0.6507   7.4408   0.3539   7.7865   0.5074   7.1135   0.4937   27.820   0.9119   26.588   0.9284 1.232306 1.301401 
1 1 1   17    8   55 o   10.284   1.5046   1.1321   0.2994   0.9739   0.4134   1.3067   0.4342   9.4917   2.2157   11.076   2.0363 -1.584726 3.009293 
1 1 1   17    8   56 o   13.757   1.0042   1.9387   0.2751   2.0204   0.3773   1.8460   0.4020   14.083   1.3395   13.431   1.4966 0.6521502 2.008484 
1 1 1   17    8   57 o   17.871   0.6947   3.2375   0.2479   3.3052   0.3433   3.1637   0.3584   18.074   0.9498   17.668   1.0142 0.4056168 1.389485 
1 1 1   17    8   58 o   18.485   0.6175   3.4540   0.2280   3.4056   0.3139   3.5081   0.3317   18.352   0.8553   18.617   0.8909 -0.2654114 1.234987 
1 1 1   17    8   59 o   4.2464   1.2933   0.0038   0.1997   0.0469   0.2756  -0.0438   0.2898   4.3612   1.8408   4.1315   1.8171 0.2296824 2.586642 
1 1 1   17    8   60 o   17.794   0.5722   3.2202   0.2032   3.0466   0.2918   3.3836   0.2830   17.316   0.8425   18.271   0.7745 -0.9550552 1.144426 
1 1 1   17    8   61 o   6.7354   1.2832   0.5199   0.1791   0.4178   0.2608   0.6109   0.2463   6.0978   1.9197   7.3729   1.7031 -1.275053 2.566301 
1 1 1   17    8   62 f   4.0346   1.1932   0.0556   0.1658  -0.0531   0.2394   0.1558   0.2300   3.6218   1.6166   4.4474   1.7554 -0.8256330 2.386351 
1 1 1   17    8   63 o   7.6514   0.9734   0.6489   0.1437   0.5007   0.2011   0.8037   0.2055   6.6103   1.5470   8.6925   1.1820 -2.082164 1.946884 
1 1 1   17    8   64 o   14.114   0.4858   2.1222   0.1239   2.2452   0.1492   1.8495   0.2221   14.881   0.5014   13.348   0.8322 1.533779 0.9715356 
1 1 1   17    8   65 o   6.3139   0.8764   0.4518   0.1074   0.5067   0.1453   0.3857   0.1596   6.8741   1.0567   5.7538   1.3986 1.120314 1.752890 
1 1 1   17    8   66 o   3.1980   0.9475   0.0530   0.1025   0.0833   0.1472   0.0244   0.1428   3.3773   1.3776   3.0187   1.3012 0.3586462 1.894940 
1 1 1   17    8   67 o   7.1804   0.5614   0.5599   0.0788   0.6577   0.1083   0.4501   0.1148   7.9167   0.6838   6.4441   0.8906 1.472623 1.122875 
1 1 1   17    8   68 o   5.2937   0.7115   0.3224   0.0726   0.3271   0.1031   0.3178   0.1022   5.3341   1.0034   5.2532   1.0090 0.8097124E-01 1.422972 
1 1 1   17    8   69 o   2.6292   0.7802   0.0365   0.0699   0.0135   0.1000   0.0584   0.0977   2.4905   1.0815   2.7680   1.1248 -0.2774951 1.560359 
1 1 1   17    8   70 o   2.7603   0.7942   0.0577   0.0676   0.0585   0.1079   0.0572   0.0867   2.8454   1.1733   2.6751   1.0706 0.1702781 1.588366 
1 1 1   17    8   71 o   3.4616   0.7329   0.1395   0.0546   0.1412   0.0790   0.1379   0.0757   3.4779   1.0486   3.4453   1.0241 0.3256392E-01 1.465705 
1 1 1   17    8   72 o   2.1112   0.6528  -0.0025   0.0526   0.0149   0.0762  -0.0184   0.0727   2.2453   0.9585   1.9772   0.8864 0.2680387 1.305527 
1 1 1   17    8   73 o   2.3264   0.6741   0.0185   0.0508   0.0738   0.0806  -0.0179   0.0655   2.7749   1.0533   1.8779   0.8417 0.8970602 1.348273 
1 1 1   17    8   74 o   5.4139   0.4087   0.3221   0.0415   0.3760   0.0535   0.2409   0.0656   6.0587   0.4414   4.7691   0.6879 1.289584 0.8173360 
1 1 1   17    8   75 o   3.3406   0.6270   0.1284   0.0483   0.0416   0.0713   0.2021   0.0656   2.4075   0.9676   4.2737   0.7976 -1.866147 1.254008 
1 1 1   17    9    0 o  298.267   2.3492  890.183   19.813  890.183   19.813  890.183   19.813  298.267   3.3223  298.267   3.3223 0.000000 0.000000 
1 1 1   17    9    1 o  182.926   1.6655  334.683   6.0929  336.780   8.6681  332.636   8.5661  183.492   2.3620  182.360   2.3487 1.132050 3.330935 
1 1 1   17    9    2 o  243.327   1.8767  592.502   9.1193  596.690   12.581  587.866   13.237  244.235   2.5757  242.418   2.7302 1.817154 3.753400 
1 1 1   17    9    3 o  132.521   2.0674  175.550   5.4236  174.736   7.1680  176.639   8.2953  132.165   2.7117  132.876   3.1214 -0.7105713 4.134844 
1 1 1   17    9    4 o  213.412   1.8800  456.010   8.0169  470.870   11.231  440.576   11.447  216.961   2.5884  209.862   2.7272 7.098969 3.759964 
1 1 1   17    9    5 o  247.700   2.1287  612.516   10.320  620.098   16.424  607.569   13.267  248.953   3.2986  246.447   2.6917 2.506577 4.257438 
1 1 1   17    9    6 o   55.800   3.2343   31.370   3.5844   33.530   4.9041   28.892   5.2521   57.880   4.2364   53.720   4.8884 4.159748 6.468663 
1 1 1   17    9    7 o  247.656   1.8537  613.597   9.1789  615.706   12.833  611.388   13.134  248.093   2.5863  247.219   2.6564 0.8737335 3.707500 
1 1 1   17    9    8 o  211.723   1.8058  447.552   7.6261  437.241   10.362  459.737   11.264  209.070   2.4782  214.376   2.6272 -5.306732 3.611539 
1 1 1   17    9    9 o   46.746   3.5751   22.535   3.2200   28.837   4.4938   15.884   4.6164   53.674   4.1862   39.819   5.7968 13.85583 7.150259 
1 1 1   17    9   10 o  175.739   1.5180  308.032   5.3124  299.910   7.1455  318.069   7.9433  173.158   2.0633  178.320   2.2273 -5.161697 3.036085 
1 1 1   17    9   11 o  371.760   2.0422  1382.76   15.184  1382.48   21.425  1383.03   21.522  371.724   2.8819  371.797   2.8943 -0.7247925E-01 4.084391 
1 1 1   17    9   12 o  444.913   2.3194  1980.80   20.621  1982.67   29.796  1979.07   28.566  445.108   3.3471  444.717   3.2117 0.3910217 4.638770 
1 1 1   17    9   13 o  215.610   1.4051  464.884   6.0503  462.757   8.3247  467.265   8.8086  215.089   1.9352  216.131   2.0378 -1.041901 2.810249 
1 1 1   17    9   14 o  116.680   1.3704  136.133   3.1917  136.966   4.6684  135.401   4.3734  117.014   1.9948  116.345   1.8795 0.6685791 2.740755 
1 1 1   17    9   15 o  110.712   1.5046  122.427   3.2487  121.755   4.1511  123.491   5.2188  110.325   1.8813  111.099   2.3487 -0.7738800 3.009284 
1 1 1   17    9   16 o  158.382   1.2002  250.926   3.7997  251.197   5.2884  250.636   5.4630  158.471   1.6686  158.293   1.7256 0.1783295 2.400361 
1 1 1   17    9   17 o   89.510   1.7211   80.143   3.0806   78.479   4.3149   81.873   4.3997   88.562   2.4361   90.457   2.4319 -1.894470 3.442209 
1 1 1   17    9   18 o  305.407   1.7074  933.299   10.429  938.427   14.756  928.181   14.742  306.245   2.4092  304.568   2.4201 1.677338 3.414883 
1 1 1   17    9   19 o  185.604   1.1962  344.572   4.4391  343.435   6.2019  345.766   6.3568  185.291   1.6735  185.917   1.7096 -0.6264191 2.392353 
1 1 1   17    9   20 o   59.913   1.5145   35.920   1.8139   36.057   2.5310   35.776   2.6010   60.031   2.1081   59.795   2.1750 0.2361183 3.028913 
1 1 1   17    9   21 o   28.942   2.7212   8.3898   1.5744   8.2867   2.1886   8.5004   2.2665   28.758   3.8053   29.125   3.8910 -0.3670883 5.442423 
1 1 1   17    9   22 f  184.479   1.1635  340.513   4.2921  335.973   6.0937  344.983   6.0465  183.257   1.6626  185.700   1.6280 -2.442764 2.326957 
1 1 1   17    9   23 o   75.006   1.1726   56.286   1.7588   56.476   2.4737   56.092   2.5013   75.134   1.6462   74.877   1.6703 0.2563705 2.345143 
1 1 1   17    9   24 o  215.145   1.2230  463.125   5.2624  464.177   7.4180  462.059   7.4666  215.391   1.7220  214.898   1.7373 0.4931793 2.446073 
1 1 1   17    9   25 o  207.752   1.1861  431.850   4.9281  434.931   6.9783  428.785   6.9605  208.492   1.6735  207.013   1.6812 1.478928 2.372131 
1 1 1   17    9   26 o  280.082   1.4727  785.238   8.2496  788.578   11.676  781.909   11.658  280.677   2.0799  279.487   2.0855 1.190155 2.945435 
1 1 1   17    9   27 o  165.791   1.0269  274.979   3.4045  273.162   4.7651  276.874   4.8658  165.232   1.4420  166.350   1.4625 -1.117706 2.053823 
1 1 1   17    9   28 o   34.237   1.6919   11.776   1.1547   12.328   1.5947   11.167   1.6741   35.086   2.2725   33.387   2.5071 1.698273 3.383819 
1 1 1   17    9   29 o  171.299   1.0195  293.588   3.4921  292.294   4.8833  294.943   4.9956  170.913   1.4286  171.684   1.4549 -0.7706909 2.039024 
1 1 1   17    9   30 o   61.033   1.0523   37.273   1.2843   37.906   1.8268   36.653   1.8061   61.546   1.4841   60.520   1.4922 1.026134 2.104509 
1 1 1   17    9   31 o  167.155   1.0273  279.089   3.4114  275.171   4.5529  284.103   5.1511  165.827   1.3728  168.483   1.5287 -2.656204 2.054599 
1 1 1   17    9   32 o  111.165   0.8933  123.657   1.9861  123.358   2.8058  123.956   2.8116  111.031   1.2635  111.300   1.2631 -0.2691116 1.786578 
1 1 1   17    9   33 o   47.077   1.1156   21.788   1.0397   19.449   1.3578   25.104   1.6166   44.078   1.5402   50.076   1.6142 -5.997868 2.231100 
1 1 1   17    9   34 o  104.102   0.8764  108.308   1.7710  107.865   2.2462  109.036   2.8791  103.830   1.0817  104.374   1.3792 -0.5440826 1.752797 
1 1 1   17    9   35 o   57.718   0.9419   33.361   1.0865   33.832   1.5135   32.861   1.5606   58.140   1.3016   57.297   1.3619 0.8426018 1.883848 
1 1 1   17    9   36 o   85.277   0.8058   72.749   1.3739   71.837   1.9126   73.720   1.9748   84.726   1.1287   85.827   1.1504 -1.101906 1.611668 
1 1 1   17    9   37 o   72.611   0.7151   52.744   1.0370   52.503   1.4267   53.013   1.5099   72.437   0.9848   72.785   1.0372 -0.3482208 1.430262 
1 1 1   17    9   38 o   36.731   0.9615   13.420   0.7033   12.598   0.9426   14.452   1.0563   35.471   1.3286   37.990   1.3903 -2.518257 1.923056 
1 1 1   17    9   39 o   99.418   0.7002   98.922   1.3920   99.902   1.9639   97.933   1.9735   99.913   0.9828   98.922   0.9975 0.9906921 1.400306 
1 1 1   17    9   40 o   26.753   1.1936   7.1243   0.6303   6.8742   0.8209   7.4834   0.9838   26.190   1.5672   27.317   1.8008 -1.126352 2.387275 
1 1 1   17    9   41 o   70.519   0.6304   49.777   0.8886   50.013   1.2385   49.526   1.2757   70.693   0.8760   70.346   0.9068 0.3469543 1.260776 
1 1 1   17    9   42 o  129.094   0.7475  166.854   1.9298  166.333   2.7071  167.392   2.7517  128.890   1.0502  129.297   1.0641 -0.4076385 1.495034 
1 1 1   17    9   43 o   72.787   0.6238   53.023   0.9079   54.287   1.2921   51.790   1.2760   73.644   0.8773   71.930   0.8870 1.714439 1.247536 
1 1 1   17    9   44 f   65.166   0.6093   42.457   0.7911   41.889   1.0698   43.142   1.1751   64.689   0.8269   65.644   0.8950 -0.9541016 1.218545 
1 1 1   17    9   45 o   38.490   0.6784   14.829   0.5219   14.615   0.7227   15.063   0.7545   38.200   0.9459   38.780   0.9727 -0.5802155 1.356838 
1 1 1   17    9   46 o   39.702   0.7440   15.651   0.5539   16.211   0.9780   15.386   0.6721   40.206   1.2163   39.198   0.8573 1.008362 1.488057 
1 1 1   17    9   47 o   36.348   0.7532   13.345   0.4919   13.473   0.5813   13.022   0.9228   36.678   0.7925   36.017   1.2810 0.6617508 1.506328 
1 1 1   17    9   48 o   31.312   0.9182   9.8244   0.5738   9.4732   0.7816   10.235   0.8451   30.709   1.2725   31.914   1.3240 -1.204988 1.836423 
1 1 1   17    9   49 o   28.176   0.8910   7.9783   0.5020   7.7220   0.7076   8.2378   0.7122   27.718   1.2763   28.633   1.2437 -0.9144230 1.782088 
1 1 1   17    9   50 o   36.823   0.6962   13.612   0.5126   13.790   0.7223   13.430   0.7276   37.068   0.9743   36.578   0.9946 0.4904671 1.392343 
1 1 1   17    9   51 o   34.985   0.6675   12.295   0.4669   12.694   0.6609   11.897   0.6597   35.555   0.9294   34.416   0.9584 1.139473 1.335069 
1 1 1   17    9   52 o   18.808   1.1034   3.5926   0.4088   3.5478   0.6333   3.6246   0.5352   18.685   1.6946   18.932   1.4136 -0.2470455 2.206819 
1 1 1   17    9   53 o   24.912   0.7374   6.2526   0.3674   6.1205   0.5164   6.3880   0.5228   24.645   1.0476   25.179   1.0381 -0.5346088 1.474867 
1 1 1   17    9   54 o   16.150   0.9937   2.6506   0.3209   2.6766   0.4562   2.6252   0.4516   16.228   1.4056   16.071   1.4049 0.1562386 1.987301 
1 1 1   17    9   55 o   6.9187   1.6796   0.4651   0.2834   0.3497   0.3961   0.5861   0.4057   6.3555   2.3519   7.4818   2.3985 -1.126361 3.359183 
1 1 1   17    9   56 o   12.248   1.1705   1.5517   0.2867   1.5349   0.4024   1.5690   0.4085   12.181   1.6519   12.314   1.6587 -0.1331959 2.340966 
1 1 1   17    9   57 o   5.6940   1.5790   0.2297   0.2629   0.2973   0.3841   0.1701   0.3606   6.0050   2.2931   5.3829   2.1712 0.6220641 3.157913 
1 1 1   17    9   58 o   28.768   0.4769   8.3421   0.2744   8.4155   0.3918   8.2715   0.3843   28.891   0.6781   28.645   0.6708 0.2457485 0.9538164 
1 1 1   17    9   59 o   6.0606   1.4170   0.3621   0.2115   0.5792   0.3064   0.1645   0.2924   7.1858   2.0379   4.9354   1.9693 2.250419 2.833952 
1 1 1   17    9   60 o   4.7776   1.1944   0.1297   0.1720   0.4391   0.2439  -0.1761   0.2425   6.2536   1.8329   3.3016   1.5321 2.951999 2.388895 
1 1 1   17    9   61 o   13.627   0.5685   1.9018   0.1543   1.9454   0.2108   1.8514   0.2266   13.810   0.7632   13.444   0.8428 0.3665562 1.136993 
1 1 1   17    9   62 o   4.1674   1.1345   0.1370   0.1397   0.2323   0.1911   0.0277   0.2047   4.6917   1.6441   3.6431   1.5638 1.048649 2.269061 
1 1 1   17    9   63 o   7.4955   0.8236   0.6003   0.1229   0.5890   0.1653   0.6142   0.1837   7.4395   1.1107   7.5516   1.2165 -0.1121459 1.647254 
1 1 1   17    9   64 o   6.4229   0.8776   0.4654   0.1093   0.5223   0.1481   0.3973   0.1619   6.9893   1.0596   5.8565   1.3993 1.132754 1.755177 
1 1 1   17    9   65 o   4.8950   0.9820   0.2841   0.1010   0.3113   0.1394   0.2540   0.1466   5.1512   1.3407   4.6389   1.4351 0.5123181 1.963919 
1 1 1   17    9   66 o   3.4943   0.9380   0.1224   0.0903   0.1494   0.1332   0.0994   0.1228   3.7006   1.3648   3.2879   1.2871 0.4127235 1.876011 
1 1 1   17    9   67 o   3.4322   0.8967   0.1324   0.0814   0.1316   0.1160   0.1332   0.1142   3.4280   1.2718   3.4364   1.2644 -0.8411646E-02 1.793371 
1 1 1   17    9   68 o   2.7398   0.8024   0.0387   0.0740   0.0962   0.1084  -0.0115   0.1012   3.1189   1.2115   2.3608   1.0526 0.7581217 1.604884 
1 1 1   17    9   69 o   5.8162   0.5764   0.3711   0.0637   0.4704   0.0919   0.2793   0.0884   6.6634   0.6897   4.9690   0.9238 1.694492 1.152850 
1 1 1   17    9   70 o   4.5077   0.6344   0.2272   0.0550   0.2635   0.0822   0.1977   0.0741   4.8476   0.8804   4.1678   0.9136 0.6798296 1.268719 
1 1 1   17    9   71 o   2.1390   0.6629  -0.0020   0.0542   0.0058   0.0789  -0.0090   0.0746   2.2142   0.9610   2.0638   0.9134 0.1503830 1.325836 
1 1 1   17    9   72 o   5.8912   0.4192   0.3489   0.0390   0.3847   0.0900   0.3407   0.0432   5.9955   0.7506   5.7868   0.3735 0.2087841 0.8383768 
1 1 1   17    9   73 o   2.5402   0.6916   0.0493   0.0519   0.0082   0.0726   0.0924   0.0744   2.1540   0.9280   2.9265   1.0256 -0.7725039 1.383191 
1 1 1   17    9   74 o   2.3343   0.7036   0.0145   0.0580   0.0418   0.0863  -0.0080   0.0784   2.5506   1.0499   2.1181   0.9368 0.4324908 1.407122 
1 1 1   17   10    0 o  271.265   2.2782  736.370   17.474  736.370   17.474  736.370   17.474  271.265   3.2219  271.265   3.2219 0.000000 0.000000 
1 1 1   17   10    1 o  291.343   2.2904  849.153   13.297  851.089   19.676  847.526   18.040  291.642   3.3734  291.045   3.0991 0.5965271 4.580835 
1 1 1   17   10    2 f  141.274   1.8419  199.529   5.2022  195.278   7.2314  204.089   7.4894  139.716   2.5879  142.832   2.6218 -3.116425 3.683869 
1 1 1   17   10    3 o  196.123   1.6396  384.788   6.4297  386.075   8.9991  383.445   9.1898  196.458   2.2903  195.787   2.3469 0.6718292 3.279249 
1 1 1   17   10    4 o  170.570   1.9965  291.082   6.7999  291.144   9.3531  291.013   9.9035  170.592   2.7414  170.549   2.9034 0.4309082E-01 3.993097 
1 1 1   17   10    5 o  165.267   1.5907  273.323   5.2381  274.479   7.1137  271.953   7.7416  165.651   2.1472  164.883   2.3476 0.7686310 3.181463 
1 1 1   17   10    6 o  248.004   1.7175  615.278   8.5133  615.055   11.822  615.518   12.270  247.959   2.3838  248.049   2.4733 -0.8999634E-01 3.435075 
1 1 1   17   10    7 o  220.471   1.6144  486.321   7.1149  488.936   9.9214  483.552   10.209  221.083   2.2438  219.859   2.3217 1.223160 3.228763 
1 1 1   17   10    8 o  335.903   2.2002  1121.46   14.352  1098.17   18.146  1160.39   23.457  331.301   2.7385  340.505   3.4444 -9.204437 4.400379 
1 1 1   17   10    9 o   52.518   2.6881   28.061   2.7711   33.421   3.8590   22.354   3.9818   57.787   3.3390   47.249   4.2137 10.53838 5.376246 
1 1 1   17   10   10 o  165.506   1.4931  274.109   4.9199  274.986   6.6537  273.053   7.3079  165.800   2.0065  165.211   2.2117 0.5894012 2.986254 
1 1 1   17   10   11 o  130.591   1.3924  170.682   3.6344  167.634   5.2039  173.585   5.0782  129.451   2.0100  131.731   1.9275 -2.279541 2.784817 
1 1 1   17   10   12 o   84.373   1.5833   71.275   2.6634   71.940   3.6351   70.503   3.9134   84.800   2.1433   83.945   2.3309 0.8544006 3.166552 
1 1 1   17   10   13 o  164.992   1.3141  272.253   4.3348  274.588   6.2227  270.052   6.0418  165.679   1.8779  164.306   1.8386 1.373062 2.628130 
1 1 1   17   10   14 o  300.678   1.7412  904.807   10.466  897.461   14.983  911.806   14.626  299.483   2.5015  301.873   2.4226 -2.389709 3.482306 
1 1 1   17   10   15 o  156.551   1.5656  247.385   4.7151  253.488   5.9477  237.061   7.7354  159.184   1.8682  153.917   2.5128 5.266998 3.131209 
1 1 1   17   10   16 o  195.188   1.4445  380.380   5.5920  375.300   7.4205  387.057   8.5069  193.688   1.9156  196.688   2.1625 -2.999847 2.888956 
1 1 1   17   10   17 f   40.231   2.3307   16.240   1.8693   16.697   2.5644   15.722   2.7305   40.838   3.1397   39.624   3.4455 1.214596 4.661426 
1 1 1   17   10   18 o  343.646   1.9108  1180.85   13.094  1167.10   17.800  1197.06   19.330  341.479   2.6063  345.812   2.7949 -4.332428 3.821552 
1 1 1   17   10   19 f  217.056   1.3697  471.359   5.9459  474.703   8.4467  468.075   8.3712  217.819   1.9389  216.293   1.9352 1.525940 2.739399 
1 1 1   17   10   20 o   73.563   1.2974   54.079   1.9077   51.833   2.6479   56.503   2.7508   71.976   1.8394   75.149   1.8302 -3.172409 2.594832 
1 1 1   17   10   21 f  164.496   1.1313  270.716   3.7216  272.060   5.2410  269.349   5.2854  164.908   1.5891  164.083   1.6106 0.8246765 2.262567 
1 1 1   17   10   22 o  111.981   1.0471  125.287   2.3431  121.690   3.2339  129.263   3.3997  110.292   1.4661  113.671   1.4954 -3.379013 2.094165 
1 1 1   17   10   23 o   56.905   1.3593   32.456   1.5441   33.443   2.1396   31.384   2.2306   57.810   1.8505   55.999   1.9916 1.810871 2.718652 
1 1 1   17   10   24 f  188.883   1.1651  356.963   4.4012  361.299   6.2517  352.702   6.1970  190.021   1.6450  187.746   1.6504 2.274750 2.330182 
1 1 1   17   10   25 o   36.064   1.8377   13.009   1.3238   12.114   1.8371   13.975   1.9092   34.774   2.6414   37.353   2.5557 -2.578346 3.675423 
1 1 1   17   10   26 o  166.189   1.0715  276.188   3.5593  271.704   4.9316  281.063   5.1424  164.784   1.4964  167.595   1.5342 -2.811386 2.143091 
1 1 1   17   10   27 o  110.057   0.9644  121.178   2.1225  121.871   3.0352  120.515   2.9691  110.364   1.3751  109.750   1.3527 0.6146164 1.928882 
1 1 1   17   10   28 o  127.286   0.9414  162.041   2.3948  160.398   3.3169  163.830   3.4613  126.614   1.3099  127.959   1.3525 -1.345184 1.882827 
1 1 1   17   10   29 o   96.861   0.8935   93.878   1.7300   94.048   2.4109   93.697   2.4839   96.953   1.2433   96.770   1.2834 0.1828308 1.786918 
1 1 1   17   10   30 o   44.086   1.2557   19.490   1.1054   20.458   1.5492   18.485   1.5778   45.206   1.7135   42.967   1.8361 2.238789 2.511475 
1 1 1   17   10   31 o   42.520   1.2430   18.145   1.0475   18.429   1.3967   17.781   1.5835   42.905   1.6277   42.136   1.8790 0.7688179 2.485977 
1 1 1   17   10   32 o  106.353   0.8488  113.213   1.8049  114.630   2.5297  111.744   2.5760  107.032   1.1818  105.674   1.2188 1.357895 1.697678 
1 1 1   17   10   33 o  112.302   0.9868  126.235   2.2116  126.222   3.0289  126.250   3.2368  112.299   1.3486  112.305   1.4411 -0.5599976E-02 1.973690 
1 1 1   17   10   34 f   94.341   0.9044   89.121   1.6908   89.385   2.2461   88.777   2.5686   94.508   1.1883   94.174   1.3638 0.3337173 1.808854 
1 1 1   17   10   35 o   34.408   1.2919   11.810   0.8835   11.413   1.1771   12.322   1.3371   33.752   1.7438   35.064   1.9066 -1.312237 2.583820 
1 1 1   17   10   36 o   70.940   0.8245   50.343   1.1662   50.032   1.5869   50.709   1.7198   70.704   1.1222   71.177   1.2081 -0.4725342 1.648901 
1 1 1   17   10   37 o   88.426   0.8413   78.227   1.4861   79.165   2.1599   77.383   2.0479   88.928   1.2144   87.925   1.1646 1.003075 1.682556 
1 1 1   17   10   38 f   76.010   0.8059   57.842   1.2221   57.929   1.6723   57.742   1.7905   76.074   1.0991   75.945   1.1788 0.1286850 1.611734 
1 1 1   17   10   39 o   62.307   0.7071   38.884   0.8780   39.193   1.1949   38.522   1.2944   62.578   0.9547   62.036   1.0432 0.5425911 1.414171 
1 1 1   17   10   40 o   76.619   0.7164   58.654   1.0887   57.917   1.4448   59.623   1.6559   76.068   0.9497   77.170   1.0729 -1.102600 1.432826 
1 1 1   17   10   41 o   89.925   0.7047   80.934   1.2653   80.554   1.7387   81.361   1.8449   89.704   0.9692   90.147   1.0233 -0.4428024 1.409386 
1 1 1   17   10   42 f   36.949   0.8275   13.616   0.6055   13.268   0.7976   14.090   0.9303   36.397   1.0957   37.500   1.2404 -1.102936 1.655044 
1 1 1   17   10   43 o   37.722   0.7925   14.248   0.5928   14.193   0.7877   14.319   0.9002   37.642   1.0463   37.801   1.1907 -0.1584854 1.585086 
1 1 1   17   10   44 f   59.191   0.6108   35.099   0.7219   35.436   0.9962   34.726   1.0477   59.493   0.8372   58.889   0.8896 0.6040955 1.221600 
1 1 1   17   10   45 o   22.371   1.1619   4.9648   0.5152   5.5161   0.7959   4.5671   0.6760   23.422   1.6990   21.320   1.5854 2.102339 2.323835 
1 1 1   17   10   46 o   23.802   0.8975   5.7065   0.4256   5.9842   0.5861   5.3968   0.6189   24.422   1.2000   23.183   1.3349 1.238836 1.794941 
1 1 1   17   10   47 o   48.599   0.5195   23.628   0.5045   24.240   0.7326   23.076   0.6957   49.196   0.7446   48.003   0.7246 1.192860 1.038981 
1 1 1   17   10   48 o   25.771   0.6754   6.6641   0.3478   6.7530   0.4828   6.5681   0.5014   25.952   0.9302   25.590   0.9796 0.3614845 1.350852 
1 1 1   17   10   49 o   10.416   2.1957   1.1380   0.4913   1.0649   0.6745   1.2205   0.7169   10.094   3.0691   10.737   3.1408 -0.6437063 4.391400 
1 1 1   17   10   50 f   22.484   1.0822   5.1116   0.4855   5.1129   0.6644   5.1102   0.7113   22.495   1.4767   22.472   1.5825 0.2307510E-01 2.164469 
1 1 1   17   10   51 o   43.366   0.7125   18.918   0.6104   18.872   0.9387   18.952   0.8036   43.301   1.0839   43.430   0.9252 -0.1291885 1.425017 
1 1 1   17   10   52 o   23.434   0.9719   5.5703   0.4549   5.7760   0.6355   5.3541   0.6514   23.888   1.3302   22.981   1.4174 0.9076920 1.943819 
1 1 1   17   10   53 o   27.498   0.7840   7.6379   0.4311   7.6676   0.6038   7.6071   0.6156   27.556   1.0956   27.441   1.1218 0.1152668 1.568043 
1 1 1   17   10   54 o   20.473   0.9691   4.2798   0.3953   4.4516   0.5433   4.0867   0.5762   20.930   1.2980   20.017   1.4393 0.9126587 1.938131 
1 1 1   17   10   55 o   11.171   1.5306   1.3600   0.3321   0.9576   0.4661   1.7748   0.4732   9.2786   2.4680   13.064   1.8111 -3.785040 3.061219 
1 1 1   17   10   56 o   22.444   0.6804   5.0847   0.2990   5.0097   0.3841   5.2001   0.4763   22.264   0.8625   22.625   1.0526 -0.3608932 1.360848 
1 1 1   17   10   57 o   5.0405   1.4505   0.1027   0.2418   0.2848   0.3258  -0.1206   0.3607   5.6858   2.1272   4.3951   1.9725 1.290738 2.901007 
1 1 1   17   10   58 o   11.035   0.9806   1.2817   0.2128   1.3864   0.2847   1.1491   0.3204   11.597   1.2276   10.473   1.5295 1.124657 1.961233 
1 1 1   17   10   59 o   12.102   0.7997   1.4983   0.1902   1.4313   0.2450   1.6000   0.3019   11.797   1.0384   12.408   1.2166 -0.6117039 1.599481 
1 1 1   17   10   60 o   6.5861   1.2745   0.5109   0.1751   0.5903   0.2247   0.3882   0.2792   7.2643   1.5901   5.9080   1.9922 1.356370 2.548965 
1 1 1   17   10   61 o   12.742   0.6305   1.6861   0.1572   1.7287   0.2039   1.6236   0.2467   12.987   0.7849   12.497   0.9870 0.4894466 1.261047 
1 1 1   17   10   62 o   3.4901   1.0583   0.0198   0.1350   0.0882   0.1852  -0.0576   0.1971   3.7661   1.5424   3.2140   1.4494 0.5521548 2.116548 
1 1 1   17   10   63 o   8.0996   0.7130   0.6954   0.1154   0.6917   0.1600   0.6994   0.1666   8.0854   0.9897   8.1138   1.0265 -0.2833271E-01 1.425928 
1 1 1   17   10   64 o   9.1271   0.5671   0.8745   0.1029   0.9508   0.1432   0.7930   0.1480   9.5661   0.7486   8.6882   0.8520 0.8778925 1.134132 
1 1 1   17   10   65 o   10.929   0.3962   1.2141   0.0860   1.3547   0.1311   1.1078   0.1140   11.472   0.5715   10.386   0.5489 1.086333 0.7924109 
1 1 1   17   10   66 o   7.7043   0.4994   0.6277   0.0764   0.7232   0.1102   0.5390   0.1062   8.2938   0.6641   7.1148   0.7460 1.178998 0.9987596 
1 1 1   17   10   67 o   2.5472   0.7962  -0.0026   0.0801   0.0311   0.1176  -0.0316   0.1093   2.7489   1.1829   2.3456   1.0662 0.4032929 1.592464 
1 1 1   17   10   68 o   6.6794   0.4669   0.4632   0.0619   0.5323   0.0951   0.4124   0.0815   7.1001   0.6696   6.2586   0.6508 0.8415122 0.9337408 
1 1 1   17   10   69 o   2.5310   0.7428   0.0353   0.0620   0.0584   0.0912   0.0154   0.0845   2.7195   1.0939   2.3425   1.0052 0.3769665 1.485613 
1 1 1   17   10   70 o   3.4877   0.7298   0.1424   0.0546   0.1295   0.0816   0.1529   0.0734   3.3453   1.0761   3.6301   0.9861 -0.2848301 1.459558 
1 1 1   17   10   71 o   2.5010   0.6742   0.0392   0.0506   0.1043   0.0753  -0.0143   0.0683   3.0600   1.0343   1.9420   0.8652 1.117965 1.348470 
1 1 1   17   10   72 f   2.3043   0.7047   0.0099   0.0596   0.0149   0.0849   0.0051   0.0837   2.3432   1.0066   2.2654   0.9866 0.7782888E-01 1.409436 
1 1 1   17   10   73 o   3.3770   0.6932   0.1307   0.0495   0.1185   0.0673   0.1450   0.0730   3.2191   0.9679   3.5349   0.9926 -0.3158231 1.386403 
1 1 1   17   10   74 o   3.3986   0.6415   0.1251   0.0470   0.1983   0.0710   0.0682   0.0626   4.1941   0.8751   2.6031   0.9383 1.590979 1.283015 
1 1 1   17   11    0 o   37.032   4.1103   14.474   4.0570   14.474   4.0570   14.474   4.0570   37.032   5.8129   37.032   5.8129 0.000000 0.000000 
1 1 1   17   11    1 o  124.988   1.6151  156.248   4.0366  157.951   5.7806  154.627   5.6391  125.652   2.3003  124.324   2.2679 1.328148 3.230261 
1 1 1   17   11    2 o  213.663   1.9899  456.820   8.4172  456.890   11.140  456.727   12.849  213.691   2.6066  213.634   3.0073 0.5741882E-01 3.979756 
1 1 1   17   11    3 o  116.483   1.7397  136.874   4.0025  127.691   6.0413  144.057   5.3434  112.967   2.6739  119.999   2.2264 -7.031937 3.479486 
1 1 1   17   11    4 o  100.443   1.6805  101.458   3.3510   95.973   4.9713  106.025   4.5366   97.939   2.5380  102.948   2.2033 -5.008232 3.360948 
1 1 1   17   11    5 o  260.964   1.7043  681.980   8.8053  676.985   13.417  685.758   11.670  260.115   2.5791  261.814   2.2286 -1.699005 3.408640 
1 1 1   17   11    6 o   99.586   2.0407   99.270   4.0588   98.824   5.8921   99.673   5.5991   99.371   2.9647   99.801   2.8051 -0.4298935 4.081401 
1 1 1   17   11    7 o  152.816   1.4315  233.602   4.3750  235.780   6.2155  231.463   6.1591  153.522   2.0243  152.110   2.0246 1.412033 2.862973 
1 1 1   17   11    8 o  230.596   1.4538  531.388   6.6987  544.549   9.7272  519.515   9.2386  233.308   2.0846  227.884   2.0270 5.423447 2.907662 
1 1 1   17   11    9 o  211.743   1.5534  448.345   6.5601  445.726   8.9360  451.405   9.6612  211.076   2.1168  212.410   2.2742 -1.333328 3.106886 
1 1 1   17   11   10 o  200.837   1.4491  403.388   5.8181  408.033   8.3695  399.045   8.0934  201.955   2.0721  199.720   2.0262 2.234680 2.898135 
1 1 1   17   11   11 o   99.355   1.5430   99.038   3.0551  102.741   4.1968   94.864   4.4562  101.339   2.0707   97.372   2.2882 3.966888 3.086019 
1 1 1   17   11   12 o  139.287   1.2659  194.192   3.5226  196.921   4.8905  191.249   5.0782  140.306   1.7428  138.268   1.8364 2.037903 2.531713 
1 1 1   17   11   13 o   97.076   1.3463   94.127   2.6064   92.412   3.5393   96.159   3.8525   96.113   1.8412   98.039   1.9648 -1.926376 2.692661 
1 1 1   17   11   14 o   88.099   1.5083   77.752   2.6520   76.016   3.8535   79.314   3.6553   87.162   2.2105   89.036   2.0527 -1.874504 3.016609 
1 1 1   17   11   15 o   33.141   2.8381   10.931   1.8694   9.3415   2.5410   12.807   2.7602   30.530   4.1615   35.752   3.8601 -5.222685 5.676151 
1 1 1   17   11   16 o  183.334   1.5271  335.875   5.5595  340.130   8.4019  332.562   7.4150  184.359   2.2787  182.310   2.0336 2.049042 3.054179 
1 1 1   17   11   17 o   59.501   1.6351   35.569   1.9325   36.762   2.6114   34.126   2.8732   60.610   2.1543   58.391   2.4603 2.219162 3.270190 
1 1 1   17   11   18 o  228.362   1.3879  521.670   6.3239  519.727   8.6432  523.909   9.2770  227.910   1.8962  228.815   2.0272 -0.9054718 2.775785 
1 1 1   17   11   19 f  136.692   1.0881  186.919   2.9743  190.991   4.2191  182.896   4.1935  138.172   1.5268  135.211   1.5507 2.960709 2.176169 
1 1 1   17   11   20 f  113.266   1.2942  128.238   2.9194  126.971   3.9420  129.778   4.3445  112.650   1.7497  113.882   1.9074 -1.232124 2.588389 
1 1 1   17   11   21 f  107.402   1.0343  115.399   2.2209  115.266   3.1015  115.539   3.1818  107.339   1.4447  107.465   1.4804 -0.1260529 2.068525 
1 1 1   17   11   22 o   87.622   1.0504   76.799   1.8384   76.517   2.5338   77.112   2.6715   87.453   1.4486   87.790   1.5215 -0.3370438 2.100855 
1 1 1   17   11   23 o  191.321   1.1716  366.227   4.4818  363.797   6.2510  368.798   6.4291  190.669   1.6392  191.973   1.6745 -1.303345 2.343272 
1 1 1   17   11   24 o  163.700   1.0684  268.146   3.4973  268.118   4.9049  268.175   4.9880  163.693   1.4982  163.708   1.5234 -0.1564026E-01 2.136702 
1 1 1   17   11   25 o   66.737   1.0951   44.706   1.4560   48.980   2.0516   40.368   2.0668   69.963   1.4662   63.511   1.6271 6.451981 2.190249 
1 1 1   17   11   26 o   73.732   1.0026   54.422   1.4777   55.354   2.0682   53.450   2.1120   74.378   1.3903   73.086   1.4449 1.291779 2.005151 
1 1 1   17   11   27 o  186.527   1.1709  348.335   4.3583  346.879   6.3727  349.615   5.9738  186.155   1.7117  186.900   1.5981 -0.7445374 2.341757 
1 1 1   17   11   28 o   82.974   1.0977   68.639   1.7979   67.287   2.3492   70.551   2.7934   81.997   1.4325   83.951   1.6637 -1.954010 2.195450 
1 1 1   17   11   29 o  109.459   0.9109  119.750   1.9907  122.244   2.9132  117.566   2.7265  110.525   1.3179  108.393   1.2577 2.132050 1.821726 
1 1 1   17   11   30 o  175.418   1.0454  307.987   3.6664  307.228   5.1126  308.792   5.2608  175.197   1.4591  175.638   1.4976 -0.4410248 2.090896 
1 1 1   17   11   31 o  138.339   0.9609  191.561   2.6541  191.199   3.8640  191.884   3.6520  138.212   1.3979  138.466   1.3187 -0.2545013 1.921738 
1 1 1   17   11   32 o  106.300   0.8176  113.106   1.7365  113.809   2.4060  112.342   2.5088  106.647   1.1280  105.953   1.1839 0.6932068 1.635259 
1 1 1   17   11   33 o   23.741   1.6938   5.5732   0.7981   4.9840   1.0533   6.3675   1.2231   22.289   2.3628   25.192   2.4275 -2.902298 3.387580 
1 1 1   17   11   34 o   44.482   0.9659   19.612   0.8523   18.369   1.1226   21.305   1.3097   42.836   1.3103   46.129   1.4196 -3.292793 1.931888 
1 1 1   17   11   35 f   33.882   1.1173   11.425   0.7504   10.977   0.9890   12.034   1.1521   33.106   1.4937   34.657   1.6621 -1.550766 2.234642 
1 1 1   17   11   36 o   64.312   0.8029   41.455   1.0293   42.114   1.4057   40.694   1.5113   64.866   1.0835   63.759   1.1852 1.107876 1.605862 
1 1 1   17   11   37 o   77.154   0.7866   59.581   1.2137   59.109   1.7014   60.071   1.7318   76.843   1.1071   77.465   1.1178 -0.6223602 1.573247 
1 1 1   17   11   38 o  117.623   0.8501  138.535   1.9982  138.397   2.7680  138.685   2.8874  117.566   1.1772  117.681   1.2268 -0.1156845 1.700269 
1 1 1   17   11   39 f  125.894   0.8832  158.772   2.2215  159.117   3.0732  158.395   3.2149  126.042   1.2191  125.746   1.2783 0.2958603 1.766448 
1 1 1   17   11   40 o   65.198   0.8252   42.456   1.0567   41.955   1.3670   43.201   1.6659   64.730   1.0559   65.666   1.2684 -0.9360123 1.650419 
1 1 1   17   11   41 o   64.473   0.6488   41.490   0.8300   40.668   1.1012   42.571   1.2629   63.741   0.8638   65.206   0.9684 -1.465748 1.297695 
1 1 1   17   11   42 o   8.7180   2.2326   0.6227   0.4957   0.5203   0.6448   0.7707   0.7749   8.1037   3.0004   9.3322   3.3068 -1.228476 4.465127 
1 1 1   17   11   43 o   21.484   1.1498   4.5846   0.4885   4.3122   0.6374   4.9725   0.7606   20.724   1.5379   22.243   1.7097 -1.519493 2.299598 
1 1 1   17   11   44 o   23.164   0.9789   5.3990   0.4497   5.4966   0.6017   5.2755   0.6770   23.407   1.2853   22.920   1.4769 0.4874096 1.957825 
1 1 1   17   11   45 o   9.9937   2.2730   0.9854   0.5005   1.0508   0.8395   0.9493   0.6235   10.359   3.4542   9.6284   2.9554 0.7305708 4.545969 
1 1 1   17   11   46 o   41.114   0.5637   16.838   0.4609   16.094   0.6146   17.794   0.6966   40.085   0.7667   42.143   0.8265 -2.058311 1.127359 
1 1 1   17   11   47 o   41.194   0.5118   17.009   0.4214   17.481   0.5908   16.521   0.6012   41.778   0.7071   40.611   0.7402 1.167244 1.023668 
1 1 1   17   11   48 o   40.487   0.8355   16.858   0.6197   17.472   0.7478   15.512   1.1069   41.736   0.8959   39.237   1.4106 2.499187 1.671061 
1 1 1   17   11   49 o   24.354   0.6161   5.9599   0.2997   5.7056   0.4279   6.2048   0.4200   23.841   0.8974   24.867   0.8444 -1.026583 1.232222 
1 1 1   17   11   50 o   9.1794   2.2693   0.7633   0.5011   1.0645   0.8285   0.5895   0.6292   10.205   3.4315   8.1542   2.9706 2.050451 4.538634 
1 1 1   17   11   51 o   7.9955   2.0363   0.5682   0.4213   0.7727   0.6142   0.3865   0.5790   8.7457   2.9545   7.2453   2.8031 1.500420 4.072652 
1 1 1   17   11   52 o   17.758   1.0120   3.2192   0.3577   3.5209   0.5005   2.9044   0.5113   18.629   1.3435   16.887   1.5138 1.741835 2.024030 
1 1 1   17   11   53 o   15.288   1.1299   2.3853   0.3429   2.3267   0.4556   2.4618   0.5208   15.091   1.5093   15.484   1.6819 -0.3922977 2.259803 
1 1 1   17   11   54 o   5.7197   1.6322   0.1451   0.2951  -0.0397   0.4035   0.3575   0.4327   4.9522   2.1613   6.4873   2.4464 -1.535142 3.264347 
1 1 1   17   11   55 o   7.1292   1.6332   0.5415   0.2684   0.6190   0.3659   0.4511   0.3950   7.5286   2.2546   6.7299   2.3634 0.7987304 3.266331 
1 1 1   17   11   56 o   7.5210   1.5868   0.5974   0.2519   0.4854   0.3191   0.7826   0.4105   6.7111   2.1246   8.3309   2.3576 -1.619849 3.173661 
1 1 1   17   11   57 o   13.510   0.8693   1.9186   0.2297   2.1814   0.3101   1.5994   0.3418   14.606   1.0616   12.414   1.3768 2.192245 1.738578 
1 1 1   17   11   58 o   6.9290   1.2979   0.5506   0.2000   0.8076   0.2710   0.2433   0.2963   8.5824   1.6374   5.2756   2.0142 3.306811 2.595823 
1 1 1   17   11   59 f   8.3121   1.1427   0.7532   0.1859   0.6354   0.2520   0.8938   0.2754   7.4965   1.7169   9.1277   1.5084 -1.631214 2.285403 
1 1 1   17   11   60 f   4.9102   1.2838   0.2390   0.1690   0.2930   0.2274   0.1725   0.2525   5.1979   1.7962   4.6225   1.8347 0.5753884 2.567593 
1 1 1   17   11   61 o   4.3559   1.1364   0.1396   0.1499   0.3396   0.2058  -0.0861   0.2187   5.4120   1.7057   3.2998   1.5021 2.112245 2.272830 
1 1 1   17   11   62 o   9.6156   0.6952   0.9863   0.1319   1.0685   0.1780   0.8863   0.1963   10.115   0.8799   9.1165   1.0767 0.9981966 1.390463 
1 1 1   17   11   63 o   7.5561   0.8078   0.6335   0.1171   0.6809   0.1567   0.5736   0.1761   7.9992   0.9796   7.1129   1.2847 0.8863831 1.615602 
1 1 1   17   11   64 o   8.0189   0.6829   0.6888   0.1090   0.7925   0.1608   0.6008   0.1482   8.5911   0.9359   7.4468   0.9948 1.144243 1.365845 
1 1 1   17   11   65 o   2.9297   0.8952   0.0318   0.0960   0.0326   0.1375   0.0309   0.1342   2.9468   1.2736   2.9126   1.2584 0.3424358E-01 1.790430 
1 1 1   17   11   66 o   3.6856   0.9404   0.1588   0.0887   0.1899   0.1330   0.1339   0.1189   3.9161   1.3719   3.4550   1.2868 0.4610665 1.880896 
1 1 1   17   11   67 o   3.9289   0.8719   0.1952   0.0802   0.1166   0.1326   0.2406   0.1008   3.3749   1.3325   4.4829   1.1248 -1.107994 1.743817 
1 1 1   17   11   68 o   2.4758   0.7586   0.0134   0.0697   0.0289   0.0961  -0.0039   0.1011   2.5495   1.0823   2.4022   1.0632 0.1472998 1.517166 
1 1 1   17   11   69 o   4.8674   0.6084   0.2610   0.0574   0.3159   0.0840   0.2128   0.0787   5.4214   0.7743   4.3133   0.9386 1.108088 1.216720 
1 1 1   17   11   70 o   4.3668   0.6051   0.2080   0.0515   0.2937   0.0775   0.1404   0.0689   5.2434   0.7395   3.4902   0.9580 1.753191 1.210204 
1 1 1   17   11   71 o   8.5977   0.3099   0.7111   0.0365   0.6947   0.0391   0.8226   0.1019   8.3060   0.2355   8.8893   0.5732 -0.5833483 0.6197156 
1 1 1   17   11   72 o   2.6633   0.7049   0.0665   0.0539   0.1012   0.0656  -0.0058   0.0947   3.0043   0.9646   2.3224   1.0282 0.6818452 1.409854 
1 1 1   17   11   73 o   2.2555   0.6757   0.0182   0.0530   0.0320   0.0707   0.0005   0.0800   2.3181   0.9515   2.1928   0.9596 0.1252680 1.351404 
1 1 1   17   12    0 o   7.4132   3.7592  -4.3670   3.3160  -4.3670   3.3160  -4.3670   3.3160   7.4132   5.3163   7.4132   5.3163 0.000000 0.000000 
1 1 1   17   12    1 o   85.028   1.6019   72.341   2.7239   72.824   3.8359   71.849   3.8688   85.315   2.2481   84.742   2.2827 0.5737381 3.203812 
1 1 1   17   12    2 o  189.190   1.3991  358.037   5.2744  358.466   7.8049  357.676   7.1554  189.291   2.0616  189.089   1.8921 0.2024841 2.798260 
1 1 1   17   12    3 o  118.000   1.4622  138.667   3.4336  145.355   5.1654  133.373   4.5960  120.535   2.1427  115.464   1.9903 5.071472 2.924412 
1 1 1   17   12    4 f  100.263   1.4335  100.575   2.8744  102.169   4.0651   98.982   4.0648  101.058   2.0113   99.469   2.0433 1.589027 2.867079 
1 1 1   17   12    5 o  203.281   1.3659  413.392   5.5533  413.889   7.8531  412.895   7.8539  203.404   1.9304  203.159   1.9329 0.2446289 2.731824 
1 1 1   17   12    6 o   96.672   1.4459   93.479   2.7940   93.015   3.8829   93.977   4.0235   96.424   2.0135   96.920   2.0757 -0.4959259 2.891799 
1 1 1   17   12    7 o   42.388   2.6487   17.606   2.2042   13.458   2.9102   23.188   3.3757   36.654   3.9699   48.122   3.5074 -11.46823 5.297397 
1 1 1   17   12    8 o  103.926   1.3712  108.277   2.8386  105.286   4.1733  110.851   3.8722  102.585   2.0341  105.266   1.8392 -2.680885 2.742315 
1 1 1   17   12    9 o  158.592   1.2266  251.286   3.8877  259.682   5.6326  243.647   5.3728  161.118   1.7480  156.065   1.7213 5.052689 2.453232 
1 1 1   17   12   10 o  228.026   1.3956  520.159   6.3645  515.633   8.9481  524.794   9.0545  227.022   1.9708  229.029   1.9767 -2.007523 2.791285 
1 1 1   17   12   11 o  130.975   1.1742  171.607   3.0758  171.081   4.3495  172.134   4.3501  130.775   1.6630  131.176   1.6581 -0.4020081 2.348363 
1 1 1   17   12   12 o   85.465   1.3667   73.048   2.3353   70.362   3.2688   75.848   3.3375   83.860   1.9490   87.069   1.9166 -3.208748 2.733471 
1 1 1   17   12   13 o  130.842   1.1662  171.341   3.0499  173.826   4.2580  168.723   4.3706  131.818   1.6151  129.867   1.6827 1.951447 2.332417 
1 1 1   17   12   14 o  106.570   1.2109  113.722   2.5698  112.541   3.8050  114.712   3.4845  106.059   1.7938  107.082   1.6270 -1.022842 2.421761 
1 1 1   17   12   15 o   49.618   1.7568   24.591   1.7389   22.216   2.4036   27.198   2.5188   47.109   2.5511   52.128   2.4160 -5.018429 3.513566 
1 1 1   17   12   16 o  260.275   1.4772  677.849   7.6882  674.123   10.749  681.752   11.001  259.544   2.0707  261.005   2.1074 -1.461090 2.954497 
1 1 1   17   12   17 o  143.629   1.3676  206.585   3.9134  204.650   5.7791  208.225   5.3184  143.003   2.0206  144.255   1.8434 -1.252365 2.735131 
1 1 1   17   12   18 o  166.797   1.2992  278.653   4.2462  279.676   5.4861  277.125   6.7058  167.191   1.6407  166.404   2.0149 0.7865753 2.598395 
1 1 1   17   12   19 f  147.121   1.0582  216.535   3.1126  215.929   4.3460  217.173   4.4601  146.910   1.4791  147.331   1.5136 -0.4210510 2.116334 
1 1 1   17   12   20 o  152.169   1.0591  231.689   3.2226  232.238   4.5163  231.120   4.5998  152.353   1.4822  151.984   1.5133 0.3688965 2.118201 
1 1 1   17   12   21 f  165.005   1.0815  272.448   3.5689  274.704   5.0374  270.174   5.0571  165.692   1.5201  164.319   1.5388 1.373138 2.163029 
1 1 1   17   12   22 o  156.300   1.1747  244.487   3.6708  244.439   5.2591  244.533   5.1260  156.284   1.6825  156.317   1.6396 -0.3295898E-01 2.349332 
1 1 1   17   12   23 o   65.832   1.0669   43.370   1.4045   43.595   1.9755   43.141   1.9973   66.005   1.4965   65.659   1.5210 0.3456573 2.133728 
1 1 1   17   12   24 o  114.087   0.9025  130.211   2.0591  129.409   2.8833  131.045   2.9415  113.729   1.2676  114.445   1.2851 -0.7157898 1.805077 
1 1 1   17   12   25 o   54.375   1.1065   29.632   1.2016   31.074   1.6861   28.144   1.7128   55.723   1.5130   53.027   1.6150 2.695557 2.212983 
1 1 1   17   12   26 o  131.783   0.8965  173.773   2.3629  174.022   3.3308  173.522   3.3526  131.879   1.2628  131.688   1.2729 0.1902466 1.793053 
1 1 1   17   12   27 o   50.115   1.1060   25.155   1.1067   23.355   1.5576   26.991   1.5728   48.302   1.6124   51.928   1.5144 -3.626423 2.212036 
1 1 1   17   12   28 o  160.883   0.9573  259.044   3.0803  259.615   4.3433  258.466   4.3693  161.062   1.3483  160.705   1.3594 0.3578339 1.914677 
1 1 1   17   12   29 o   48.882   1.0264   23.936   1.0006   24.186   1.3688   23.650   1.4664   49.158   1.3923   48.606   1.5085 0.5521164 2.052821 
1 1 1   17   12   30 o   14.208   2.8695   2.0338   0.8589   1.6102   1.1483   2.5717   1.2941   12.734   4.0305   15.682   4.0856 -2.948075 5.739041 
1 1 1   17   12   31 o  127.509   0.8296  162.709   2.1152  162.768   2.9640  162.648   3.0196  127.533   1.1621  127.485   1.1843 0.4869080E-01 1.659187 
1 1 1   17   12   32 o   31.496   1.2866   9.9381   0.8096   9.9124   1.1182   9.9665   1.1736   31.454   1.7775   31.537   1.8607 -0.8289528E-01 2.573264 
1 1 1   17   12   33 o   80.636   0.7373   65.010   1.1873   64.040   1.6304   66.105   1.7324   79.998   1.0190   81.275   1.0657 -1.276970 1.474536 
1 1 1   17   12   34 o   62.266   0.7578   38.745   0.9418   37.968   1.2852   39.646   1.3840   61.594   1.0433   62.938   1.0995 -1.343807 1.515671 
1 1 1   17   12   35 o  126.766   0.9048  160.884   2.2935  161.791   3.2795  160.016   3.2087  127.114   1.2900  126.417   1.2691 0.6966476 1.809596 
1 1 1   17   12   36 o   93.156   0.7200   86.850   1.3402   86.657   1.8540   87.060   1.9394   93.049   0.9963   93.262   1.0398 -0.2124405 1.440010 
1 1 1   17   12   37 o   56.781   0.7327   32.238   0.8265   31.961   1.1047   32.591   1.2457   56.507   0.9775   57.055   1.0917 -0.5474625 1.465330 
1 1 1   17   12   38 o   16.245   1.9010   2.7117   0.5909   2.7544   0.7676   2.6495   0.9255   16.548   2.3195   15.943   3.0126 0.6049290 3.802027 
1 1 1   17   12   39 o   56.600   0.7421   32.104   0.8376   32.444   1.1452   31.713   1.2283   56.925   1.0059   56.274   1.0914 0.6513062 1.484221 
1 1 1   17   12   40 o   59.966   0.6986   35.994   0.8360   35.821   1.1435   36.193   1.2254   59.813   0.9559   60.118   1.0191 -0.3043938 1.397254 
1 1 1   17   12   41 o   32.490   1.0674   10.552   0.6827   10.363   0.8863   10.828   1.0705   32.143   1.3786   32.837   1.6300 -0.6937027 2.134827 
1 1 1   17   12   42 o   8.2106   2.3018   0.3771   0.5635   0.4525   0.7616   0.2859   0.8377   8.2925   3.2134   8.1288   3.2967 0.1636801 4.603697 
1 1 1   17   12   43 o   40.605   0.6384   16.532   0.5159   16.696   0.6977   16.334   0.7663   40.831   0.8544   40.379   0.9489 0.4520340 1.276899 
1 1 1   17   12   44 o   23.671   1.2133   5.6280   0.5429   5.6908   0.9374   5.5963   0.6659   23.742   1.9742   23.599   1.4109 0.1433105 2.426520 
1 1 1   17   12   45 o   29.005   0.7374   8.4854   0.4246   8.9022   0.5758   7.9884   0.6287   29.797   0.9662   28.214   1.1142 1.583036 1.474741 
1 1 1   17   12   46 o   26.242   0.7200   6.8971   0.3745   6.8209   0.4965   6.9976   0.5706   26.080   0.9519   26.404   1.0804 -0.3246689 1.439935 
1 1 1   17   12   47 o   20.360   1.0903   4.4265   0.3920   4.7562   0.4675   3.6455   0.7196   21.760   1.0742   18.961   1.8975 2.799049 2.180507 
1 1 1   17   12   48 o   7.5693   1.7321   0.5750   0.3026   0.6761   0.4113   0.4558   0.4467   8.0494   2.3865   7.0893   2.5109 0.9601030 3.464109 
1 1 1   17   12   49 o   29.997   0.4816   9.0212   0.2889   9.1617   0.4100   8.8826   0.4072   30.230   0.6782   29.765   0.6840 0.4647102 0.9632176 
1 1 1   17   12   50 o   12.387   0.9932   1.5542   0.2449   1.7605   0.3529   1.3625   0.3402   13.188   1.3382   11.587   1.4680 1.600290 1.986399 
1 1 1   17   12   51 o   16.971   1.0348   2.9285   0.3511   2.8187   0.4909   3.0434   0.5023   16.643   1.4749   17.299   1.4518 -0.6552391 2.069550 
1 1 1   17   12   52 o   5.1046   1.5739  -0.0729   0.3075   0.0807   0.4302  -0.2334   0.4397   5.5093   2.3115   4.6998   2.1369 0.8095040 3.147890 
1 1 1   17   12   53 o   6.8664   1.6138   0.4407   0.2818   0.7507   0.3958   0.1220   0.4014   8.2739   2.3065   5.4589   2.2579 2.814965 3.227655 
1 1 1   17   12   54 o   12.133   1.1018   1.5137   0.2666   1.4053   0.3609   1.6437   0.3954   11.660   1.5478   12.605   1.5686 -0.9445906 2.203616 
1 1 1   17   12   55 o   8.7463   1.3865   0.8586   0.2364   0.9806   0.3165   0.7046   0.3556   9.5422   1.7211   7.9503   2.1743 1.591870 2.772995 
1 1 1   17   12   56 o   17.364   0.7483   3.1881   0.2414   3.4060   0.2978   2.7706   0.4122   18.337   0.8119   16.392   1.2573 1.944881 1.496632 
1 1 1   17   12   57 o   15.370   0.6414   2.4101   0.1964   2.4085   0.2664   2.4120   0.2908   15.378   0.8660   15.363   0.9464 0.1578331E-01 1.282851 
1 1 1   17   12   58 o   12.864   0.6634   1.7023   0.1705   1.7502   0.2377   1.6515   0.2446   13.061   0.9101   12.667   0.9656 0.3938742 1.326885 
1 1 1   17   12   59 o   4.0702   1.1799   0.0909   0.1543   0.0370   0.2143   0.1490   0.2225   3.7767   1.6098   4.3637   1.7254 -0.5870185 2.359732 
1 1 1   17   12   60 o   9.2086   0.7549   0.8907   0.1388   0.8213   0.1912   0.9680   0.2018   8.8236   1.0835   9.5936   1.0515 -0.7699623 1.509858 
1 1 1   17   12   61 o   7.9437   0.7807   0.6709   0.1236   0.6031   0.1692   0.7486   0.1812   7.5046   1.1271   8.3829   1.0805 -0.8783407 1.561393 
1 1 1   17   12   62 o   6.1291   0.9409   0.4352   0.1120   0.4834   0.1534   0.3804   0.1638   6.5662   1.2140   5.6919   1.4378 0.8742528 1.881794 
1 1 1   17   12   63 o   8.4546   0.5904   0.7563   0.0996   0.7900   0.1385   0.7202   0.1433   8.6691   0.7987   8.2400   0.8696 0.4291029 1.180742 
1 1 1   17   12   64 o   6.7289   0.7376   0.5143   0.0930   0.6830   0.1337   0.3560   0.1295   7.9777   0.8380   5.4800   1.2140 2.497686 1.475123 
1 1 1   17   12   65 o   7.2455   0.5633   0.5656   0.0815   0.5810   0.1195   0.5523   0.1114   7.3244   0.8157   7.1666   0.7772 0.1578774 1.126679 
1 1 1   17   12   66 o   6.9879   0.5039   0.5143   0.0701   0.5795   0.1052   0.4623   0.0940   7.3819   0.7128   6.5938   0.7126 0.7880659 1.007870 
1 1 1   17   12   67 o   2.5973   0.7765   0.0239   0.0702   0.0730   0.1059  -0.0147   0.0938   2.9326   1.1792   2.2621   1.0107 0.6705320 1.553074 
1 1 1   17   12   68 o   3.0839   0.7675   0.1034   0.0606   0.0642   0.0904   0.1353   0.0815   2.7599   1.0972   3.4079   1.0734 -0.6479728 1.534911 
1 1 1   17   12   69 o   1.9506   0.6389  -0.0507   0.0591  -0.0567   0.0881  -0.0458   0.0796   1.9813   0.9210   1.9200   0.8859 0.6125832E-01 1.277897 
1 1 1   17   12   70 o   4.1974   0.5953   0.1979   0.0488   0.2452   0.0684   0.1488   0.0697   4.8019   0.7125   3.5928   0.9538 1.209102 1.190557 
1 1 1   17   12   71 o   2.4783   0.6833   0.0506   0.0497   0.0693   0.0654   0.0251   0.0763   2.6331   0.9582   2.3236   0.9743 0.3094659 1.366514 
1 1 1   17   12   72 o   2.4367   0.6672   0.0464   0.0475   0.0198   0.0660   0.0749   0.0682   2.1625   0.9063   2.7109   0.9793 -0.5484324 1.334314 
1 1 1   17   13    0 o   61.789   1.6274   38.350   2.8356   38.350   2.8356   38.350   2.8356   61.789   2.3015   61.789   2.3015 0.000000 0.000000 
1 1 1   17   13    1 o   94.683   1.2376   89.658   2.3432   91.911   3.3432   87.482   3.2852   95.852   1.7439   93.514   1.7565 2.338638 2.475220 
1 1 1   17   13    2 o  103.551   1.2484  107.297   2.5845  103.715   3.6532  110.886   3.6569  101.820   1.7940  105.282   1.7367 -3.462196 2.496892 
1 1 1   17   13    3 o  210.456   1.4694  443.161   6.1850  442.054   8.7370  444.273   8.7568  210.193   2.0783  210.720   2.0778 -0.5269928 2.938849 
1 1 1   17   13    4 o  109.848   1.2785  120.924   2.8027  116.979   4.0607  124.512   3.8731  108.132   1.8777  111.563   1.7358 -3.431068 2.557091 
1 1 1   17   13    5 o  259.336   1.5105  672.523   7.8303  685.927   11.296  660.127   10.864  261.820   2.1573  256.852   2.1148 4.968109 3.020947 
1 1 1   17   13    6 o   57.520   1.7358   33.183   1.9770   33.627   2.6272   32.603   3.0020   57.969   2.2661   57.072   2.6300 0.8968964 3.471605 
1 1 1   17   13    7 o   61.398   1.6692   37.726   2.0496   37.792   2.9146   37.662   2.8830   61.451   2.3715   61.345   2.3498 0.1055679 3.338471 
1 1 1   17   13    8 o   34.440   2.7618   11.996   1.8779   9.8236   2.6624   14.148   2.6491   31.301   4.2528   37.579   3.5246 -6.278212 5.523562 
1 1 1   17   13    9 f  122.802   1.3193  150.311   3.1861  147.829   4.1279  153.969   5.0111  121.558   1.6979  124.046   2.0198 -2.487350 2.638698 
1 1 1   17   13   10 f   61.273   1.5905   37.576   1.9491   37.907   2.7532   37.243   2.7595   61.544   2.2368   61.002   2.2618 0.5419426 3.181056 
1 1 1   17   13   11 o  177.252   1.1447  314.245   4.0571  310.842   5.6709  317.813   5.8068  176.270   1.6086  178.235   1.6290 -1.964523 2.289355 
1 1 1   17   13   12 o   41.220   1.9980   17.224   1.6268   19.363   2.2356   14.817   2.3719   43.979   2.5416   38.461   3.0835 5.517921 3.995951 
1 1 1   17   13   13 f   86.304   1.3120   74.392   2.2626   70.546   3.1266   78.621   3.2782   83.966   1.8618   88.642   1.8492 -4.675644 2.624078 
1 1 1   17   13   14 o  103.924   1.2413  108.072   2.5795  108.471   3.6186  107.660   3.6780  104.120   1.7377  103.729   1.7729 0.3909836 2.482514 
1 1 1   17   13   15 o  130.097   1.0641  169.178   2.7673  174.194   3.9915  164.536   3.8399  131.952   1.5125  128.243   1.4971 3.709442 2.128145 
1 1 1   17   13   16 o  111.449   1.1196  124.191   2.4922  125.895   3.6293  122.670   3.4283  112.171   1.6178  110.727   1.5481 1.443680 2.239137 
1 1 1   17   13   17 o  166.884   1.1569  278.714   3.8529  278.199   5.6383  279.165   5.2771  166.736   1.6908  167.032   1.5797 -0.2964630 2.313900 
1 1 1   17   13   18 o  161.708   1.1519  261.347   3.7000  258.932   4.9407  264.431   5.5832  160.865   1.5357  162.551   1.7174 -1.686829 2.303831 
1 1 1   17   13   19 o  116.968   0.9923  136.845   2.3209  134.280   3.2477  139.522   3.3180  115.848   1.4017  118.088   1.4049 -2.239655 1.984564 
1 1 1   17   13   20 o  152.801   1.4429  233.770   4.4090  229.101   6.2244  238.472   6.2463  151.268   2.0574  154.334   2.0236 -3.065781 2.885825 
1 1 1   17   13   21 o   81.895   1.0784   67.176   1.7569   66.512   2.6170   67.720   2.3705   81.523   1.6051   82.266   1.4407 -0.7434616 2.156831 
1 1 1   17   13   22 o   73.913   1.0104   54.721   1.4921   57.170   2.0996   52.222   2.1209   75.587   1.3889   72.240   1.4680 3.347458 2.020867 
1 1 1   17   13   23 o   74.752   0.9749   55.908   1.4555   55.756   2.0057   56.076   2.1155   74.647   1.3435   74.858   1.4130 -0.2112122 1.949743 
1 1 1   17   13   24 o   31.798   1.6897   10.178   1.0696   10.803   1.4746   9.4846   1.5538   32.837   2.2454   30.760   2.5256 2.076370 3.379405 
1 1 1   17   13   25 o   50.538   1.1335   25.569   1.1444   25.595   1.5816   25.540   1.6581   50.567   1.5638   50.509   1.6414 0.5752945E-01 2.267084 
1 1 1   17   13   26 f   70.465   0.9202   49.597   1.2941   48.350   1.7650   51.046   1.9032   69.510   1.2696   71.419   1.3324 -1.909203 1.840436 
1 1 1   17   13   27 o   10.877   2.8819   0.5406   0.9198  -0.4468   1.2470   1.7193   1.3624   8.3968   3.7227   13.358   4.4004 -4.960754 5.763845 
1 1 1   17   13   28 o   53.340   0.9990   28.448   1.0623   28.108   1.4412   28.852   1.5720   52.993   1.3598   53.686   1.4640 -0.6928635 1.998095 
1 1 1   17   13   29 o  110.064   0.8167  121.226   1.7976  121.414   2.5616  121.043   2.5232  110.148   1.1628  109.980   1.1471 0.1675415 1.633404 
1 1 1   17   13   30 o   88.710   0.7952   78.865   1.4071   80.440   1.9318   77.085   2.0537   89.657   1.0773   87.763   1.1701 1.894623 1.590481 
1 1 1   17   13   31 o   86.104   0.7525   74.170   1.2942   73.753   1.7834   74.634   1.8811   85.850   1.0387   86.358   1.0892 -0.5082779 1.505037 
1 1 1   17   13   32 o   81.411   0.8606   66.304   1.4007   67.829   2.0143   64.876   1.9490   82.316   1.2235   80.505   1.2105 1.811249 1.721122 
1 1 1   17   13   33 o   97.936   0.9299   95.997   1.8210   97.953   2.6118   94.147   2.5402   98.906   1.3203   96.966   1.3098 1.939659 1.859817 
1 1 1   17   13   34 o   54.239   0.8032   29.385   0.8669   28.823   1.1641   30.085   1.2990   53.660   1.0847   54.818   1.1849 -1.157700 1.606394 
1 1 1   17   13   35 o   37.738   1.0038   14.383   0.7426   14.893   0.9692   13.658   1.1558   38.563   1.2566   36.914   1.5655 1.648708 2.007507 
1 1 1   17   13   36 o   17.689   1.7752   3.1164   0.6218   2.9296   0.8144   3.3777   0.9629   17.065   2.3860   18.312   2.6291 -1.246971 3.550354 
1 1 1   17   13   37 o   81.989   0.6866   67.224   1.1243   66.017   1.5447   68.585   1.6396   81.209   0.9511   82.770   0.9904 -1.560913 1.373153 
1 1 1   17   13   38 o   57.358   0.6893   32.941   0.7898   32.995   1.0904   32.882   1.1454   57.409   0.9497   57.307   0.9993 0.1021805 1.378615 
1 1 1   17   13   39 o   27.773   0.9957   7.6631   0.5475   7.2600   0.7171   8.2263   0.8476   26.910   1.3324   28.636   1.4800 -1.726330 1.991456 
1 1 1   17   13   40 o   57.832   0.6367   33.525   0.7319   33.808   0.9840   33.174   1.0949   58.110   0.8467   57.554   0.9512 0.5560036 1.273465 
1 1 1   17   13   41 o   35.551   0.8812   12.735   0.6141   12.995   0.7978   12.357   0.9621   36.009   1.1077   35.093   1.3708 0.9153786 1.762417 
1 1 1   17   13   42 o   13.007   1.9947   1.7985   0.4992   1.8802   0.6548   1.6852   0.7713   13.408   2.5343   12.607   3.0810 0.8013124 3.989421 
1 1 1   17   13   43 o   10.164   2.2364   0.9761   0.5345   0.4441   0.7319   1.5838   0.7823   8.1272   3.1500   12.202   3.1755 -4.074501 4.472888 
1 1 1   17   13   44 o   7.5118   2.0875   0.3411   0.4622   0.4660   0.6318   0.1973   0.6779   7.8266   2.9548   7.1970   2.9495 0.6296234 4.174966 
1 1 1   17   13   45 o   6.2049   1.7797   0.1121   0.3456  -0.0619   0.4482   0.3670   0.5425   5.2745   2.2898   7.1354   2.7251 -1.860975 3.559383 
1 1 1   17   13   46 o   34.646   0.5819   12.044   0.3905   12.069   0.4943   12.005   0.6367   34.704   0.7122   34.588   0.9204 0.1160507 1.163808 
1 1 1   17   13   47 o   34.985   0.4930   12.297   0.3433   12.581   0.4662   11.960   0.5073   35.432   0.6579   34.538   0.7344 0.8945274 0.9859527 
1 1 1   17   13   48 o   42.787   0.4209   18.339   0.3594   18.266   0.4920   18.424   0.5264   42.698   0.5761   42.877   0.6138 -0.1792946 0.8418460 
1 1 1   17   13   49 o   27.568   0.4795   7.6232   0.2642   7.5884   0.3663   7.6611   0.3814   27.504   0.6659   27.633   0.6902 -0.1282330 0.9590675 
1 1 1   17   13   50 o   6.8754   1.5201   0.4902   0.2326   0.5327   0.3188   0.4418   0.3402   7.1076   2.0994   6.6432   2.1990 0.4643731 3.040207 
1 1 1   17   13   51 o   9.0490   1.1917   0.8661   0.2091   1.0404   0.2937   0.6872   0.2977   10.098   1.4543   8.0000   1.8884 2.097957 2.383481 
1 1 1   17   13   52 o   5.0961   1.4373   0.1468   0.2277   0.2833   0.2733  -0.1628   0.4116   5.5278   1.9635   4.6643   2.0996 0.8634830 2.874630 
1 1 1   17   13   53 o   10.025   1.3764   1.1012   0.2678   1.5874   0.3844   0.6425   0.3734   12.391   1.5510   7.6593   2.2743 4.731905 2.752854 
1 1 1   17   13   54 o   14.749   0.8351   2.2230   0.2454   2.1948   0.3323   2.2569   0.3641   14.659   1.1334   14.839   1.2268 -0.1791983 1.670246 
1 1 1   17   13   55 o   12.874   0.8234   1.7046   0.2106   1.7292   0.2831   1.6740   0.3150   13.000   1.0889   12.749   1.2355 0.2509470 1.646855 
1 1 1   17   13   56 o   20.534   0.5523   4.3737   0.2175   4.6577   0.2767   3.9150   0.3517   21.473   0.6443   19.595   0.8974 1.878345 1.104691 
1 1 1   17   13   57 o   9.2427   0.9449   0.9081   0.1731   1.0093   0.2405   0.7993   0.2494   9.8198   1.2248   8.6656   1.4391 1.154195 1.889768 
1 1 1   17   13   58 o   6.9132   1.1518   0.5481   0.1578   0.6439   0.2193   0.4453   0.2273   7.6079   1.4948   6.2185   1.7528 1.389444 2.303615 
1 1 1   17   13   59 o   8.3960   0.8462   0.7520   0.1415   0.7591   0.1925   0.7437   0.2087   8.4639   1.1374   8.3280   1.2532 0.1358519 1.692435 
1 1 1   17   13   60 f   8.5255   0.7707   0.7934   0.1273   0.9593   0.1747   0.6059   0.1857   9.5779   0.9121   7.4732   1.2427 2.104685 1.541473 
1 1 1   17   13   61 o   6.9251   0.8554   0.5280   0.1158   0.4803   0.1585   0.5826   0.1696   6.5244   1.2599   7.3257   1.1573 -0.8012524 1.710798 
1 1 1   17   13   62 o   4.9918   0.9920   0.2992   0.1042   0.3409   0.1433   0.2523   0.1519   5.3797   1.3361   4.6039   1.4668 0.7758589 1.984093 
1 1 1   17   13   63 o   3.8078   0.9667   0.1652   0.0939   0.1709   0.1327   0.1595   0.1329   3.8511   1.3682   3.7645   1.3659 0.8660889E-01 1.933306 
1 1 1   17   13   64 o   8.4572   0.4846   0.7565   0.0819   0.7882   0.1177   0.7267   0.1141   8.6309   0.6821   8.2835   0.6884 0.3474112 0.9691412 
1 1 1   17   13   65 o   3.9550   0.8841   0.1909   0.0781   0.2086   0.1152   0.1758   0.1061   4.1019   1.2730   3.8081   1.2272 0.2937441 1.768158 
1 1 1   17   13   66 o   8.7865   0.3514   0.7923   0.0603   0.8121   0.0967   0.7798   0.0772   8.8483   0.5463   8.7247   0.4422 0.1235752 0.7028364 
1 1 1   17   13   67 o   5.5203   0.5509   0.3234   0.0603   0.3906   0.0907   0.2702   0.0807   6.0411   0.7503   4.9996   0.8067 1.041585 1.101707 
1 1 1   17   13   68 o   2.4481   0.7292   0.0279   0.0605   0.0325   0.0918   0.0244   0.0804   2.5335   1.0655   2.3627   0.9958 0.1708279 1.458348 
1 1 1   17   13   69 o   4.3438   0.5875   0.2070   0.0495   0.2864   0.0732   0.1404   0.0671   5.1927   0.7052   3.4949   0.9399 1.697746 1.175027 
1 1 1   17   13   70 o   2.2168   0.6792   0.0074   0.0541   0.0048   0.0687   0.0116   0.0879   2.0798   0.8996   2.3538   1.0177 -0.2739849 1.358306 
1 1 1   17   13   71 o   3.1324   0.6770   0.1116   0.0468   0.1282   0.0651   0.0939   0.0672   3.3444   0.9368   2.9204   0.9775 0.4240429 1.353973 
1 1 1   17   13   72 o   2.1883   0.6342   0.0268   0.0444   0.0181   0.0616   0.0362   0.0639   2.0933   0.8762   2.2833   0.9171 -0.1900930 1.268388 
1 1 1   17   14    0 o  118.929   1.1943  141.559   4.0156  141.559   4.0156  141.559   4.0156  118.929   1.6890  118.929   1.6890 0.000000 0.000000 
1 1 1   17   14    1 o  255.357   1.4123  652.379   7.2117  659.026   10.303  645.993   10.098  256.632   2.0073  254.083   1.9871 2.548615 2.824560 
1 1 1   17   14    2 o   90.149   1.3001   81.426   2.3402   78.917   3.3763   83.746   3.2466   88.809   1.9009   91.490   1.7743 -2.680168 2.600259 
1 1 1   17   14    3 o   47.900   1.9155   22.920   1.8290   23.577   2.7147   22.374   2.4751   48.525   2.7972   47.275   2.6178 1.250740 3.831088 
1 1 1   17   14    4 o   91.299   1.1520   83.330   2.1023   87.470   3.0143   79.409   2.9335   93.505   1.6118   89.092   1.6463 4.413765 2.303986 
1 1 1   17   14    5 f   38.037   2.1226   14.502   1.6130   14.824   2.2466   14.160   2.3175   38.474   2.9196   37.600   3.0818 0.8739662 4.245145 
1 1 1   17   14    6 o  104.935   1.1637  110.214   2.4392  111.204   3.3750  109.131   3.5293  105.430   1.6006  104.440   1.6896 0.9898453 2.327366 
1 1 1   17   14    7 o  147.381   1.1189  217.286   3.2978  215.316   4.6359  219.305   4.6923  146.704   1.5800  148.057   1.5846 -1.352676 2.237748 
1 1 1   17   14    8 o  159.251   1.1931  253.909   3.7842  251.834   5.6010  255.651   5.1331  158.648   1.7652  159.854   1.6055 -1.205505 2.386163 
1 1 1   17   14    9 o  203.516   1.4901  414.040   6.0271  410.199   8.0658  418.896   9.0693  202.458   1.9920  204.575   2.2166 -2.116638 2.980166 
1 1 1   17   14   10 o  199.251   1.2463  397.184   4.9660  401.237   7.0953  393.293   6.9528  200.247   1.7716  198.256   1.7535 1.991180 2.492679 
1 1 1   17   14   11 o  112.903   1.4734  128.222   3.2406  124.725   5.1733  130.480   4.1572  111.618   2.3174  114.188   1.8203 -2.570633 2.946874 
1 1 1   17   14   12 o   98.719   1.1152   97.509   2.1997   97.542   3.0466   97.474   3.1794   98.737   1.5428   98.700   1.6106 0.3686523E-01 2.230314 
1 1 1   17   14   13 o  180.952   1.1710  327.616   4.2376  330.770   6.0315  324.541   5.9550  181.811   1.6587  180.092   1.6533 1.719711 2.341964 
1 1 1   17   14   14 o  124.548   1.3849  155.156   3.4339  154.079   4.6327  156.470   5.1158  124.074   1.8669  125.022   2.0460 -0.9480896 2.769723 
1 1 1   17   14   15 o  113.864   0.9998  129.715   2.2764  129.500   3.1896  129.938   3.2500  113.768   1.4018  113.959   1.4259 -0.1911545 1.999587 
1 1 1   17   14   16 o  157.625   1.0266  248.583   3.2363  250.473   4.6041  246.738   4.5500  158.217   1.4550  157.033   1.4487 1.183655 2.053266 
1 1 1   17   14   17 o  123.569   1.0963  152.805   2.7088  152.473   3.8648  153.127   3.7977  123.436   1.5655  123.702   1.5350 -0.2661209 2.192506 
1 1 1   17   14   18 o  184.167   1.1446  339.948   4.2065  348.118   5.7996  330.880   6.1103  186.511   1.5548  181.823   1.6803 4.687607 2.289244 
1 1 1   17   14   19 o  107.879   1.0143  116.407   2.1727  116.050   2.9023  116.862   3.2771  107.695   1.3475  108.063   1.5163 -0.3679886 2.028520 
1 1 1   17   14   20 o   26.642   2.1820   7.1150   1.1608   7.0286   1.5931   7.2129   1.6949   26.471   3.0090   26.812   3.1607 -0.3407001 4.363960 
1 1 1   17   14   21 o  102.325   0.9208  104.721   1.8839  102.004   2.6334  107.570   2.6963  100.966   1.3041  103.684   1.3002 -2.718071 1.841552 
1 1 1   17   14   22 o   52.958   1.2409   28.232   1.3022   26.827   1.9516   29.360   1.7484   51.759   1.8852   54.157   1.6142 -2.397804 2.481874 
1 1 1   17   14   23 o  146.315   0.9689  214.047   2.8336  208.802   3.9233  219.767   4.0970  144.444   1.3581  148.186   1.3824 -3.742172 1.937873 
1 1 1   17   14   24 o   62.310   0.9871   38.858   1.2298   38.811   1.7208   38.906   1.7582   62.273   1.3817   62.347   1.4100 -0.7453156E-01 1.974124 
1 1 1   17   14   25 o   33.953   1.4738   11.507   0.9980   10.374   1.3694   12.791   1.4575   32.175   2.1280   35.730   2.0396 -3.554832 2.947631 
1 1 1   17   14   26 o   30.072   1.6472   9.0619   0.9904   8.8242   1.3806   9.3141   1.4216   29.666   2.3269   30.478   2.3322 -0.8121452 3.294481 
1 1 1   17   14   27 o  114.085   0.8515  130.245   1.9421  129.809   2.7079  130.706   2.7869  113.890   1.1888  114.281   1.2193 -0.3905487 1.702952 
1 1 1   17   14   28 o  156.742   0.9628  245.892   3.0179  250.829   4.3041  241.119   4.2326  158.290   1.3596  155.195   1.3636 3.094543 1.925599 
1 1 1   17   14   29 o   97.610   0.8975   95.535   1.7485   92.361   2.5304   98.435   2.4188   96.052   1.3172   99.168   1.2196 -3.115982 1.795087 
1 1 1   17   14   30 o   47.929   1.0282   22.734   0.9729   21.429   1.2631   24.637   1.5254   46.262   1.3652   49.595   1.5379 -3.333427 2.056412 
1 1 1   17   14   31 o   28.489   1.4271   8.0521   0.8075   7.4248   1.0677   8.8902   1.2341   27.210   1.9620   29.769   2.0729 -2.559435 2.854125 
1 1 1   17   14   32 o   50.263   0.9014   25.380   0.8993   26.030   1.2087   24.575   1.3458   50.990   1.1853   49.536   1.3584 1.454601 1.802827 
1 1 1   17   14   33 o   47.410   0.9036   22.492   0.8530   22.318   1.1514   22.703   1.2700   47.211   1.2194   47.610   1.3338 -0.3992767 1.807200 
1 1 1   17   14   34 o   63.319   0.7702   40.050   0.9705   39.278   1.3032   41.013   1.4542   62.638   1.0402   64.000   1.1361 -1.361851 1.540398 
1 1 1   17   14   35 o   65.409   0.7181   42.860   0.9385   43.611   1.3071   42.060   1.3484   66.003   0.9902   64.815   1.0402 1.187454 1.436159 
1 1 1   17   14   36 o  106.857   0.7977  114.309   1.6942  113.926   2.2713  114.789   2.5437  106.664   1.0647  107.049   1.1881 -0.3851929 1.595361 
1 1 1   17   14   37 o   86.054   0.6732   74.153   1.1585   74.784   1.6268   73.504   1.6500   86.426   0.9412   85.681   0.9629 0.7452774 1.346458 
1 1 1   17   14   38 o   63.901   0.6548   40.899   0.8364   41.286   1.1679   40.491   1.1984   64.213   0.9094   63.588   0.9423 0.6245804 1.309543 
1 1 1   17   14   39 o   9.4890   2.2827   0.8071   0.5146   0.6075   0.6678   1.0989   0.8075   8.4719   3.0629   10.506   3.3853 -2.034278 4.565310 
1 1 1   17   14   40 o   21.939   1.0999   4.8735   0.4724   5.0356   0.6144   4.6392   0.7388   22.400   1.3715   21.478   1.7199 0.9218159 2.199744 
1 1 1   17   14   41 o   12.987   1.7516   1.7571   0.4328   1.8077   0.5533   1.6774   0.6947   13.380   2.0678   12.593   2.8277 0.7863770 3.503113 
1 1 1   17   14   42 o   35.448   0.6957   12.593   0.4743   12.579   0.5941   12.618   0.7876   35.433   0.8383   35.463   1.1104 -0.3014755E-01 1.391312 
1 1 1   17   14   43 o   22.335   1.1623   5.0467   0.5100   4.9305   0.7947   5.1281   0.6651   22.097   1.7982   22.572   1.4733 -0.4742165 2.324681 
1 1 1   17   14   44 o   21.237   0.9522   4.5855   0.3982   4.8578   0.5288   4.2290   0.6051   21.986   1.2025   20.488   1.4766 1.497795 1.904315 
1 1 1   17   14   45 o   28.670   0.7636   8.2542   0.4368   8.1651   0.5960   8.3575   0.6419   28.507   1.0454   28.832   1.1132 -0.3246593 1.527131 
1 1 1   17   14   46 o   6.8731   1.9025   0.1846   0.3920  -0.1170   0.5070   0.6328   0.6181   5.4536   2.4010   8.2926   2.9518 -2.839015 3.804998 
1 1 1   17   14   47 o   19.297   0.7547   3.8263   0.2828   4.1356   0.3680   3.3808   0.4417   20.286   0.9071   18.308   1.2064 1.978682 1.509404 
1 1 1   17   14   48 o   15.065   0.8771   2.2668   0.2625   2.0578   0.3474   2.5449   0.4008   14.269   1.2172   15.862   1.2633 -1.592691 1.754268 
1 1 1   17   14   49 f   16.330   0.7129   2.6507   0.2304   2.4362   0.3009   2.9550   0.3584   15.547   0.9676   17.112   1.0472 -1.564236 1.425791 
1 1 1   17   14   50 o   20.103   0.5302   4.0731   0.2123   4.1781   0.2895   3.9510   0.3122   20.390   0.7098   19.817   0.7877 0.5732117 1.060322 
1 1 1   17   14   51 o   6.1515   1.4137   0.3875   0.1980   0.3760   0.2646   0.4021   0.2984   6.0355   1.9372   6.2674   2.0595 -0.2319355 2.827450 
1 1 1   17   14   52 o   18.377   0.4389   3.3868   0.1611   3.6613   0.2341   3.1399   0.2220   19.084   0.6133   17.670   0.6281 1.413389 0.8778419 
1 1 1   17   14   53 o   13.354   0.5731   1.7988   0.1528   1.9394   0.2218   1.6715   0.2109   13.852   0.8006   12.856   0.8203 0.9956264 1.146236 
1 1 1   17   14   54 o   5.8303   1.4374   0.3396   0.2085   0.4212   0.2895   0.2517   0.3006   6.2662   2.0279   5.3944   2.0377 0.8717437 2.874854 
1 1 1   17   14   55 o   8.3278   1.1532   0.7594   0.1868   0.8294   0.2526   0.6749   0.2775   8.8895   1.4205   7.7662   1.8171 1.123338 2.306475 
1 1 1   17   14   56 o   5.3922   1.3722   0.2950   0.1850   0.2911   0.2336   0.3016   0.3028   5.2643   1.8204   5.5201   2.0537 -0.2558517 2.744314 
1 1 1   17   14   57 o   10.983   0.7204   1.2489   0.1579   1.1919   0.2150   1.3157   0.2327   10.718   1.0031   11.248   1.0344 -0.5296860 1.440856 
1 1 1   17   14   58 f   4.5281   1.1852   0.1942   0.1448   0.1200   0.1986   0.2783   0.2114   4.0348   1.6180   5.0215   1.7323 -0.9867334 2.370385 
1 1 1   17   14   59 o   5.8528   1.0731   0.3949   0.1278   0.3149   0.1743   0.4878   0.1879   5.2050   1.5557   6.5006   1.4785 -1.295603 2.146173 
1 1 1   17   14   60 o   6.4988   0.9302   0.4882   0.1179   0.5992   0.1617   0.3625   0.1721   7.4675   1.0830   5.5301   1.5127 1.937451 1.860428 
1 1 1   17   14   61 o   7.9638   0.6741   0.6775   0.1073   0.6523   0.1489   0.7048   0.1548   7.8097   0.9535   8.1178   0.9532 -0.3081112 1.348268 
1 1 1   17   14   62 o   15.186   0.3269   2.3608   0.0990   2.4942   0.1380   2.2191   0.1422   15.644   0.4410   14.729   0.4826 0.9151888 0.6537569 
1 1 1   17   14   63 o   3.0189   0.8957   0.0434   0.0947   0.1322   0.1391  -0.0334   0.1294   3.5029   1.3700   2.5350   1.1544 0.9678278 1.791492 
1 1 1   17   14   64 o   6.6004   0.5955   0.4733   0.0783   0.5321   0.1131   0.4192   0.1084   7.0160   0.8061   6.1847   0.8767 0.8313603 1.190997 
1 1 1   17   14   65 o   5.6464   0.6362   0.3529   0.0698   0.4057   0.1018   0.3060   0.0959   6.1103   0.8333   5.1824   0.9615 0.9278960 1.272382 
1 1 1   17   14   66 o   4.0697   0.7225   0.1961   0.0612   0.2642   0.0857   0.1254   0.0873   4.8322   0.9201   3.3073   1.1142 1.524913 1.444992 
1 1 1   17   14   67 o   4.7349   0.6025   0.2463   0.0555   0.2954   0.0814   0.2038   0.0757   5.2413   0.7768   4.2284   0.9212 1.012873 1.205004 
1 1 1   17   14   68 o   2.5896   0.7190   0.0536   0.0543   0.0764   0.0825   0.0361   0.0722   2.8106   1.0659   2.3687   0.9654 0.4419198 1.438064 
1 1 1   17   14   69 o   4.5225   0.5744   0.2333   0.0488   0.2694   0.0638   0.1826   0.0757   5.0666   0.6299   3.9784   0.9608 1.088223 1.148866 
1 1 1   17   14   70 o   2.2645   0.6702   0.0236   0.0509   0.0236   0.0710   0.0237   0.0731   2.2522   0.9416   2.2769   0.9539 -0.2473140E-01 1.340374 
1 1 1   17   14   71 o   2.3991   0.6580   0.0385   0.0478   0.0841   0.0687  -0.0044   0.0665   2.8124   0.9855   1.9858   0.8721 0.8266398 1.315939 
1 1 1   17   15    0 o  112.042   1.1056  125.639   3.5021  125.639   3.5021  125.639   3.5021  112.042   1.5635  112.042   1.5635 0.000000 0.000000 
1 1 1   17   15    1 o  152.705   1.1300  233.599   3.4337  230.353   5.1014  236.288   4.6429  151.729   1.6811  153.680   1.5106 -1.950897 2.260062 
1 1 1   17   15    2 o   50.667   1.5143   25.701   1.5340   24.863   2.1661   26.543   2.1728   49.838   2.1731   51.496   2.1096 -1.657455 3.028686 
1 1 1   17   15    3 o  164.425   1.0835  270.446   3.5627  273.644   5.0829  267.358   4.9952  165.380   1.5367  163.470   1.5279 1.909805 2.167005 
1 1 1   17   15    4 o  137.856   1.3917  190.224   3.8235  189.964   5.6473  190.444   5.1955  137.764   2.0496  137.948   1.8831 -0.1840210 2.783381 
1 1 1   17   15    5 o   48.868   1.6292   24.033   1.5808   25.136   2.1419   22.713   2.3429   50.110   2.1372   47.626   2.4596 2.483719 3.258430 
1 1 1   17   15    6 f  169.391   1.0872  287.018   3.6827  291.663   5.2605  282.554   5.1572  170.735   1.5405  168.048   1.5344 2.686981 2.174355 
1 1 1   17   15    7 o   91.989   1.0828   84.674   1.9886   84.560   2.8996   84.775   2.7324   91.929   1.5771   92.050   1.4842 -0.1203156 2.165636 
1 1 1   17   15    8 o   27.812   2.4035   7.7420   1.3353   7.2460   1.8470   8.2850   1.9328   26.880   3.4357   28.744   3.3621 -1.864342 4.807039 
1 1 1   17   15    9 o   54.544   1.4214   29.779   1.5450   26.508   2.1543   33.244   2.2171   51.457   2.0933   57.631   1.9235 -6.173958 2.842832 
1 1 1   17   15   10 o  131.316   1.1179  172.430   2.9340  175.684   4.2439  169.450   4.0607  132.501   1.6015  130.131   1.5602 2.370041 2.235844 
1 1 1   17   15   11 o   84.964   1.1073   71.910   1.8721   69.177   2.5053   75.364   2.8171   83.147   1.5065   86.781   1.6231 -3.634193 2.214533 
1 1 1   17   15   12 o   77.042   1.3494   59.462   2.0769   58.274   2.9909   60.567   2.8863   76.296   1.9601   77.787   1.8552 -1.490959 2.698844 
1 1 1   17   15   13 o  278.778   1.5078  777.667   8.3906  769.953   11.486  786.494   12.287  277.307   2.0709  280.249   2.1922 -2.941711 3.015696 
1 1 1   17   15   14 o  143.708   1.0418  206.646   2.9941  207.341   4.2625  205.970   4.2067  143.946   1.4806  143.470   1.4661 0.4757233 2.083629 
1 1 1   17   15   15 o   66.452   1.1815   44.254   1.5676   43.033   2.2640   45.377   2.1727   65.569   1.7264   67.335   1.6133 -1.766273 2.362921 
1 1 1   17   15   16 o  151.275   1.0427  228.996   3.1546  230.142   4.4803  227.869   4.4425  151.651   1.4772  150.900   1.4720 0.7504883 2.085369 
1 1 1   17   15   17 o   65.668   1.2250   43.006   1.6048   41.010   2.1772   45.380   2.3747   64.007   1.7007   67.329   1.7635 -3.321426 2.449950 
1 1 1   17   15   18 o  141.670   0.9988  200.775   2.8097  200.227   3.7530  201.473   4.2383  141.456   1.3266  141.884   1.4936 -0.4271088 1.997627 
1 1 1   17   15   19 o  127.096   0.9485  161.427   2.4073  165.445   3.5185  157.892   3.3008  128.579   1.3682  125.613   1.3139 2.965675 1.896935 
1 1 1   17   15   20 o   85.225   0.8831   72.635   1.5043   71.463   2.0849   73.907   2.1726   84.509   1.2335   85.941   1.2640 -1.431862 1.766151 
1 1 1   17   15   21 o   16.846   2.9022   2.9651   0.9690   2.8149   1.3298   3.1352   1.4149   16.396   4.0693   17.297   4.1392 -0.9018345 5.804479 
1 1 1   17   15   22 f   86.558   0.8489   74.971   1.4692   74.924   2.0526   75.020   2.1040   86.531   1.1860   86.585   1.2150 -0.5414581E-01 1.697889 
1 1 1   17   15   23 o   60.023   0.9449   36.069   1.1335   36.385   1.5784   35.733   1.6288   60.295   1.3089   59.750   1.3630 0.5448837 1.889705 
1 1 1   17   15   24 o   48.297   1.0839   23.347   1.0468   22.744   1.4672   23.972   1.4938   47.661   1.5392   48.932   1.5264 -1.270252 2.167748 
1 1 1   17   15   25 o  121.900   0.8697  148.723   2.1203  148.098   2.9985  149.346   2.9985  121.644   1.2325  122.156   1.2273 -0.5119324 1.739356 
1 1 1   17   15   26 o   39.668   1.3080   15.754   1.0368   16.702   1.4885   14.860   1.4451   40.828   1.8229   38.508   1.8763 2.319813 2.616029 
1 1 1   17   15   27 o   42.131   1.1617   17.790   0.9776   17.963   1.3519   17.600   1.4153   42.348   1.5962   41.914   1.6883 0.4342995 2.323370 
1 1 1   17   15   28 o   45.902   1.0346   20.906   0.9448   19.243   1.2598   23.044   1.4283   43.836   1.4370   47.968   1.4888 -4.132595 2.069182 
1 1 1   17   15   29 o   32.202   1.4048   10.525   0.8918   11.345   1.1954   9.4957   1.3391   33.643   1.7766   30.761   2.1765 2.881647 2.809566 
1 1 1   17   15   30 o   22.987   1.7198   5.3421   0.7850   5.6654   1.0699   4.9649   1.1555   23.753   2.2520   22.221   2.5999 1.532053 3.439612 
1 1 1   17   15   31 o   44.089   0.9830   19.498   0.8653   20.026   1.2002   18.926   1.2489   44.714   1.3420   43.464   1.4367 1.249775 1.965976 
1 1 1   17   15   32 o   85.195   0.7814   72.803   1.3213   73.796   1.7697   71.551   1.9863   85.860   1.0306   84.531   1.1749 1.329018 1.562844 
1 1 1   17   15   33 f   34.773   1.0983   12.167   0.7583   12.525   1.0222   11.728   1.1309   35.351   1.4458   34.195   1.6535 1.155464 2.196506 
1 1 1   17   15   34 f   68.194   0.7387   46.643   1.0054   48.114   1.3920   45.039   1.4537   69.324   1.0040   67.065   1.0838 2.258835 1.477353 
1 1 1   17   15   35 o   59.095   0.7404   34.900   0.8722   34.143   1.1808   35.809   1.2940   58.394   1.0111   59.796   1.0820 -1.402252 1.480859 
1 1 1   17   15   36 o   22.647   1.3146   5.1663   0.5928   5.2908   0.8074   5.0207   0.8732   22.949   1.7591   22.344   1.9540 0.6052322 2.629227 
1 1 1   17   15   37 o   30.814   0.9753   9.6141   0.5896   10.031   0.7725   9.0323   0.9125   31.633   1.2210   29.996   1.5211 1.636208 1.950505 
1 1 1   17   15   38 o   15.162   1.8050   2.4495   0.5155   2.8430   0.6835   1.9305   0.7850   16.799   2.0345   13.526   2.9820 3.272583 3.609921 
1 1 1   17   15   39 f   17.622   1.3927   3.1034   0.4850   2.4911   0.6558   3.8425   0.7206   15.712   2.0871   19.533   1.8445 -3.820900 2.785331 
1 1 1   17   15   40 o   35.871   0.7129   13.018   0.5052   13.814   0.6767   12.017   0.7592   37.128   0.9113   34.613   1.0966 2.515053 1.425890 
1 1 1   17   15   41 o   6.9277   1.9484   0.1798   0.4073  -0.0568   0.5259   0.5344   0.6439   5.7535   2.4888   8.1019   2.9986 -2.348438 3.896826 
1 1 1   17   15   42 o   24.474   1.0521   5.9936   0.5122   6.3797   0.7739   5.6926   0.6832   25.165   1.5377   23.783   1.4364 1.382586 2.104253 
1 1 1   17   15   43 o   9.0815   1.8015   0.9035   0.3589   1.1894   0.4580   0.4487   0.5778   10.614   2.2285   7.5491   2.8311 3.064891 3.602955 
1 1 1   17   15   44 o   29.274   0.6364   8.6897   0.3644   9.0650   0.4746   8.1506   0.5689   30.065   0.7893   28.484   0.9986 1.581152 1.272857 
1 1 1   17   15   45 o   15.976   1.1892   2.7009   0.3398   2.8596   0.4064   2.3323   0.6193   16.846   1.2062   15.105   2.0498 1.740466 2.378359 
1 1 1   17   15   46 o   19.297   0.8042   3.7638   0.3030   3.8005   0.3897   3.7078   0.4819   19.433   1.0027   19.160   1.2575 0.2728844 1.608316 
1 1 1   17   15   47 o   28.398   0.6476   8.1185   0.3677   7.8667   0.5211   8.3680   0.5187   27.956   0.9321   28.840   0.8993 -0.8836002 1.295210 
1 1 1   17   15   48 o   18.785   0.7265   3.5602   0.2729   3.5991   0.3905   3.5230   0.3815   18.884   1.0339   18.685   1.0208 0.1987133 1.452976 
1 1 1   17   15   49 o   8.5613   1.2724   0.7836   0.2081   0.7870   0.2704   0.7787   0.3259   8.6233   1.6271   8.4993   1.9567 0.1240244 2.544857 
1 1 1   17   15   50 o   11.018   0.9179   1.2809   0.1935   1.4185   0.2492   1.0721   0.3069   11.827   1.0536   10.209   1.5033 1.618444 1.835739 
1 1 1   17   15   51 o   21.726   0.4032   4.7573   0.1733   4.8485   0.2301   4.6378   0.2635   21.976   0.5236   21.477   0.6134 0.4985752 0.8064784 
1 1 1   17   15   52 o   16.852   0.4978   2.8620   0.1677   2.9460   0.2412   2.7835   0.2333   17.090   0.7057   16.613   0.7022 0.4773102 0.9955953 
1 1 1   17   15   53 o   37.257   0.2705   13.953   0.2008   13.532   0.2947   14.317   0.2743   36.726   0.4012   37.787   0.3629 -1.061089 0.5409594 
1 1 1   17   15   54 o   8.6774   0.8139   0.7607   0.1392   0.9673   0.2141   0.6092   0.1833   9.6866   1.1052   7.6682   1.1952 2.018348 1.627851 
1 1 1   17   15   55 o   27.067   0.3861   7.3974   0.2089   7.4527   0.2908   7.3384   0.3003   27.177   0.5350   26.958   0.5569 0.2191849 0.7722462 
1 1 1   17   15   56 o   5.5247   1.2929   0.2971   0.1683   0.1640   0.2122   0.5228   0.2763   4.3906   1.6974   6.6588   1.9508 -2.268234 2.585821 
1 1 1   17   15   57 o   5.2842   1.1902   0.3191   0.1454   0.3966   0.1991   0.2305   0.2127   5.8428   1.6383   4.7256   1.7268 1.117191 2.380300 
1 1 1   17   15   58 o   8.5769   0.7649   0.7824   0.1310   0.7749   0.1796   0.7908   0.1914   8.5481   1.0507   8.6057   1.1118 -0.5762577E-01 1.529749 
1 1 1   17   15   59 o   12.434   0.4808   1.5851   0.1193   1.4833   0.1628   1.7032   0.1754   12.005   0.6780   12.862   0.6817 -0.8572569 0.9615004 
1 1 1   17   15   60 o   5.6190   1.0110   0.3801   0.1144   0.4167   0.1566   0.3381   0.1675   5.9637   1.3447   5.2743   1.5101 0.6894708 2.022004 
1 1 1   17   15   61 f   12.472   0.4077   1.5857   0.1010   1.4396   0.1334   1.7819   0.1545   11.816   0.5644   13.128   0.5885 -1.312726 0.8153886 
1 1 1   17   15   62 o   9.4868   0.4622   0.9494   0.0874   1.0359   0.1237   0.8632   0.1235   9.9415   0.6222   9.0322   0.6836 0.9093285 0.9243807 
1 1 1   17   15   63 o   5.4793   0.8027   0.3654   0.0861   0.4518   0.1169   0.2628   0.1273   6.3966   0.9136   4.5621   1.3201 1.834498 1.605395 
1 1 1   17   15   64 o   3.3441   0.8375   0.1150   0.0743   0.1939   0.1086   0.0455   0.1019   3.9771   1.2359   2.7111   1.1305 1.265927 1.674950 
1 1 1   17   15   65 o   2.7379   0.7590   0.0509   0.0661   0.1181   0.0906  -0.0255   0.0966   3.2399   1.1323   2.2359   1.0111 1.004027 1.517998 
1 1 1   17   15   66 o   2.5735   0.7160   0.0365   0.0600  -0.0409   0.0872   0.1063   0.0828   2.0463   0.9373   3.1008   1.0826 -1.054543 1.431926 
1 1 1   17   15   67 o   3.5452   0.7179   0.1453   0.0533   0.1603   0.0796   0.1330   0.0718   3.6979   1.0351   3.3925   0.9950 0.3054175 1.435751 
1 1 1   17   15   68 o   3.0322   0.7014   0.1036   0.0498   0.0794   0.0756   0.1221   0.0662   2.7989   1.0287   3.2656   0.9539 -0.4666500 1.402861 
1 1 1   17   15   69 o   6.4018   0.3443   0.3967   0.0426   0.3275   0.0526   0.5286   0.0726   5.6469   0.4658   7.1567   0.5073 -1.509865 0.6886545 
1 1 1   17   15   70 o   2.5714   0.6946   0.0513   0.0510   0.0174   0.0675   0.0965   0.0777   2.1609   0.9115   2.9820   1.0483 -0.8210993 1.389140 
1 1 1   17   16    0 o   69.218   1.3624   48.047   2.6627   48.047   2.6627   48.047   2.6627   69.218   1.9267   69.218   1.9267 0.000000 0.000000 
1 1 1   17   16    1 o   23.608   2.9536   5.7223   1.3492   5.4819   2.0327   5.9117   1.8039   22.948   4.5913   24.268   3.7167 -1.320379 5.907102 
1 1 1   17   16    2 o  119.476   1.0800  142.759   2.5795  145.200   3.7186  140.495   3.5811  120.459   1.5435  118.493   1.5111 1.965729 2.160067 
1 1 1   17   16    3 o  142.202   1.0062  202.323   2.8617  201.653   4.0321  203.003   4.0623  141.965   1.4201  142.439   1.4260 -0.4741058 2.012491 
1 1 1   17   16    4 o  193.601   1.1958  375.199   4.6132  376.104   6.2650  374.127   6.8180  193.863   1.6158  193.339   1.7632 0.5235901 2.391624 
1 1 1   17   16    5 o   58.207   1.2418   33.937   1.4445   34.904   2.0236   32.932   2.0626   59.055   1.7133   57.360   1.7980 1.695225 2.483578 
1 1 1   17   16    6 o   52.707   1.3828   27.837   1.4563   26.821   2.0779   28.818   2.0416   51.759   2.0073   53.654   1.9026 -1.894760 2.765698 
1 1 1   17   16    7 o  183.073   1.1018  335.380   4.0339  333.716   5.6783  337.077   5.7318  182.614   1.5547  183.531   1.5615 -0.9168854 2.203525 
1 1 1   17   16    8 o   89.882   0.9841   80.786   1.7683   79.182   2.4592   82.503   2.5445   88.959   1.3822   90.804   1.4011 -1.845268 1.968127 
1 1 1   17   16    9 f   47.755   1.3725   22.831   1.3106   22.182   1.8456   23.491   1.8615   47.071   1.9604   48.440   1.9215 -1.369144 2.745051 
1 1 1   17   16   10 o  138.141   1.0361  191.005   2.8597  192.058   3.9638  189.861   4.1298  138.541   1.4306  137.742   1.4991 0.7989197 2.072156 
1 1 1   17   16   11 o   88.229   0.9597   77.883   1.6929   77.650   2.3641   78.128   2.4254   88.094   1.3418   88.363   1.3724 -0.2691650 1.919350 
1 1 1   17   16   12 f   51.489   1.2496   26.540   1.2866   26.586   1.8012   26.491   1.8383   51.536   1.7475   51.443   1.7868 0.9341431E-01 2.499295 
1 1 1   17   16   13 o  187.818   1.1883  353.366   4.4541  348.706   6.4898  357.515   6.1243  186.640   1.7386  188.995   1.6202 -2.355759 2.376509 
1 1 1   17   16   14 o   68.204   1.0520   46.561   1.4348   47.415   2.0264   45.703   2.0319   68.832   1.4720   67.576   1.5034 1.255745 2.104056 
1 1 1   17   16   15 o  136.984   1.0214  187.524   2.7961  180.798   3.8629  194.927   4.0523  134.408   1.4370  139.560   1.4518 -5.151978 2.042736 
1 1 1   17   16   16 o   44.678   1.3275   19.988   1.1855   19.937   1.6491   20.042   1.7055   44.620   1.8480   44.736   1.9062 -0.1159515 2.654913 
1 1 1   17   16   17 f   93.000   0.9297   86.552   1.7292   85.583   2.4407   87.529   2.4504   92.477   1.3196   93.523   1.3100 -1.046364 1.859446 
1 1 1   17   16   18 o  100.224   0.9773  100.617   1.9477  101.346   2.6227   99.720   2.9082  100.633   1.3031   99.814   1.4568 0.8196411 1.954573 
1 1 1   17   16   19 o   71.201   0.9782   50.745   1.3926   52.234   1.9731   49.267   1.9658   72.242   1.3656   70.159   1.4009 2.082954 1.956405 
1 1 1   17   16   20 o   57.472   1.0720   33.069   1.2314   34.621   1.7502   31.546   1.7329   58.809   1.4880   56.134   1.5435 2.674900 2.144002 
1 1 1   17   16   21 o   72.511   0.8671   52.617   1.2564   52.610   1.7423   52.625   1.8136   72.507   1.2015   72.515   1.2505 -0.7957458E-02 1.734156 
1 1 1   17   16   22 o   77.241   0.8294   59.662   1.2802   58.695   1.7697   60.725   1.8542   76.585   1.1554   77.896   1.1902 -1.311394 1.658720 
1 1 1   17   16   23 o   81.375   0.8877   66.483   1.4356   68.260   1.9395   64.328   2.1350   82.587   1.1742   80.164   1.3317 2.423050 1.775444 
1 1 1   17   16   24 o   97.969   0.8163   96.069   1.5984   96.364   2.2221   95.752   2.3009   98.127   1.1323   97.811   1.1762 0.3153687 1.632632 
1 1 1   17   16   25 o   55.512   0.9572   30.862   1.0613   31.047   1.4661   30.658   1.5384   55.688   1.3163   55.335   1.3901 0.3531685 1.914428 
1 1 1   17   16   26 o   65.594   0.8872   43.073   1.1632   41.153   1.6358   45.036   1.6544   64.114   1.2757   67.073   1.2333 -2.958893 1.774334 
1 1 1   17   16   27 o   74.156   0.8070   55.021   1.1963   57.512   1.7102   52.633   1.6741   75.800   1.1281   72.512   1.1544 3.288277 1.614063 
1 1 1   17   16   28 o  115.409   0.8266  133.321   1.9076  132.086   2.6726  134.604   2.7237  114.865   1.1634  115.953   1.1745 -1.088242 1.653122 
1 1 1   17   16   29 o   9.2135   2.5961   0.2708   0.7811   0.9755   1.0129  -0.7628   1.2268   10.601   3.7782   7.8263   3.5613 2.774369 5.192114 
1 1 1   17   16   30 o   71.839   0.7968   51.677   1.1444   51.813   1.5968   51.533   1.6408   71.937   1.1099   71.740   1.1436 0.1971893 1.593634 
1 1 1   17   16   31 o   97.209   0.7810   94.616   1.5183   94.325   2.1310   94.915   2.1638   97.058   1.0978   97.360   1.1112 -0.3016129 1.562051 
1 1 1   17   16   32 o   86.108   0.7731   74.341   1.3288   75.920   1.8337   72.596   1.9282   87.076   1.0529   85.140   1.1324 1.935669 1.546244 
1 1 1   17   16   33 o   63.905   0.7280   40.883   0.9296   40.656   1.2860   41.132   1.3453   63.721   1.0091   64.090   1.0496 -0.3687553 1.455945 
1 1 1   17   16   34 o   69.719   0.7360   48.686   1.0199   48.651   1.5292   48.714   1.3689   69.690   1.0971   69.747   0.9813 -0.5718994E-01 1.471981 
1 1 1   17   16   35 o   34.179   0.9220   11.690   0.6281   11.435   0.8497   11.997   0.9326   33.772   1.2580   34.585   1.3483 -0.8136406 1.844045 
1 1 1   17   16   36 o   43.581   0.7860   19.073   0.6826   19.565   0.9343   18.509   0.9998   44.190   1.0572   42.971   1.1633 1.218422 1.571917 
1 1 1   17   16   37 o   62.414   0.6544   38.849   0.8045   38.060   1.0453   39.995   1.2600   61.649   0.8478   63.180   0.9972 -1.530098 1.308887 
1 1 1   17   16   38 f   28.086   0.9081   7.8882   0.5030   7.7422   0.6559   8.0965   0.7836   27.780   1.1806   28.391   1.3800 -0.6116199 1.816120 
1 1 1   17   16   39 o   50.539   0.6315   25.374   0.6300   24.292   0.8195   26.938   0.9851   49.241   0.8321   51.838   0.9502 -2.597610 1.263031 
1 1 1   17   16   40 o   32.197   0.7238   10.316   0.4592   9.9354   0.5955   10.874   0.7214   31.478   0.9459   32.917   1.0958 -1.438263 1.447596 
1 1 1   17   16   41 o   29.683   0.7410   8.8672   0.4310   8.9672   0.5582   8.7194   0.6784   29.902   0.9334   29.463   1.1513 0.4383678 1.482090 
1 1 1   17   16   42 o   29.148   0.7043   8.5655   0.4021   8.7068   0.5209   8.3571   0.6325   29.460   0.8840   28.837   1.0967 0.6227875 1.408625 
1 1 1   17   16   43 o   37.763   0.5514   14.276   0.4108   14.143   0.5373   14.464   0.6373   37.559   0.7152   37.966   0.8393 -0.4067345 1.102727 
1 1 1   17   16   44 o   19.018   0.8260   3.5863   0.3069   3.3889   0.3894   3.9101   0.4985   18.351   1.0609   19.685   1.2663 -1.334509 1.651906 
1 1 1   17   16   45 o   8.6680   1.5757   0.7853   0.2688   0.7121   0.3409   0.9057   0.4369   8.1637   2.0810   9.1722   2.3667 -1.008512 3.151492 
1 1 1   17   16   46 o   30.712   0.4725   9.5233   0.2851   9.7961   0.3731   9.1400   0.4422   31.255   0.5968   30.168   0.7328 1.086300 0.9450839 
1 1 1   17   16   47 f   30.747   0.4774   9.5418   0.2906   9.8753   0.3884   9.1178   0.4379   31.371   0.6190   30.124   0.7269 1.247044 0.9547364 
1 1 1   17   16   48 o   17.177   0.6647   2.9582   0.2239   2.8768   0.2877   3.0832   0.3565   16.894   0.8516   17.460   1.0209 -0.5657349 1.329432 
1 1 1   17   16   49 o   16.747   0.7713   2.8712   0.2506   2.9467   0.3203   2.7520   0.4023   17.067   0.9383   16.427   1.2245 0.6396999 1.542672 
1 1 1   17   16   50 f   8.6232   1.2049   0.8123   0.2017   0.5659   0.2911   1.0400   0.2798   7.1937   1.9671   10.053   1.3918 -2.858946 2.409746 
1 1 1   17   16   51 o   15.514   0.5379   2.4380   0.1661   2.5025   0.2260   2.3623   0.2450   15.747   0.7176   15.282   0.8016 0.4644938 1.075891 
1 1 1   17   16   52 o   9.5217   0.8384   0.9485   0.1560   1.1592   0.2187   0.7301   0.2225   10.651   1.0265   8.3928   1.3258 2.257828 1.676749 
1 1 1   17   16   53 o   16.107   0.3774   2.5929   0.1187   2.5205   0.1511   2.7092   0.1916   15.828   0.4774   16.386   0.5847 -0.5572100 0.7548519 
1 1 1   17   16   54 o   9.0608   0.6926   0.8467   0.1245   0.7120   0.1728   0.9920   0.1794   8.2934   1.0419   9.8282   0.9127 -1.534795 1.385112 
1 1 1   17   16   55 o   8.1477   0.7859   0.6890   0.1262   0.6581   0.1634   0.7345   0.1985   7.9511   1.0276   8.3443   1.1893 -0.3931265 1.571795 
1 1 1   17   16   56 o   8.0401   0.8835   0.6252   0.1258   0.5539   0.1441   0.8533   0.2577   7.2764   0.9902   8.8038   1.4635 -1.527386 1.766963 
1 1 1   17   16   57 o   3.8071   1.1028   0.0616   0.1399  -0.0591   0.1902   0.2035   0.2063   3.1316   1.4175   4.4825   1.6897 -1.350862 2.205556 
1 1 1   17   16   58 o   9.1132   0.7136   0.8904   0.1290   0.9580   0.1770   0.8136   0.1885   9.5279   0.9287   8.6984   1.0837 0.8294935 1.427203 
1 1 1   17   16   59 o   8.6558   0.6752   0.8125   0.1146   0.8774   0.1526   0.7286   0.1736   9.1239   0.8364   8.1877   1.0602 0.9361706 1.350455 
1 1 1   17   16   60 o   6.9153   0.7364   0.5284   0.1017   0.4928   0.1409   0.5671   0.1470   6.6620   1.0575   7.1685   1.0250 -0.5065126 1.472731 
1 1 1   17   16   61 f   3.2283   0.9225   0.0949   0.0922   0.0757   0.1287   0.1152   0.1321   3.0927   1.2789   3.3639   1.3297 -0.2711382 1.844924 
1 1 1   17   16   62 o   5.9436   0.6538   0.3910   0.0777   0.3986   0.1096   0.3833   0.1102   6.0093   0.9119   5.8779   0.9370 0.1314783 1.307503 
1 1 1   17   16   63 o   5.3572   0.6576   0.3205   0.0690   0.3037   0.0950   0.3392   0.1003   5.1658   0.9556   5.5486   0.9036 -0.3827696 1.315125 
1 1 1   17   16   64 o   3.1856   0.8029   0.1035   0.0689   0.1690   0.0972   0.0374   0.0976   3.7516   1.1699   2.6196   1.1001 1.132024 1.605897 
1 1 1   17   16   65 o   6.8451   0.4325   0.4896   0.0591   0.5322   0.0854   0.4503   0.0819   7.1379   0.5979   6.5524   0.6251 0.5855041 0.8649707 
1 1 1   17   16   66 o   2.4626   0.7268   0.0325   0.0596   0.0295   0.0862   0.0352   0.0826   2.4592   1.0335   2.4660   1.0223 -0.6827593E-02 1.453677 
1 1 1   17   16   67 o   2.7884   0.7182   0.0698   0.0543   0.0246   0.0734   0.1244   0.0807   2.2878   0.9572   3.2889   1.0709 -1.001153 1.436333 
1 1 1   17   16   68 o   2.2753   0.6888   0.0130   0.0561  -0.0042   0.0793   0.0302   0.0794   2.1545   0.9491   2.3962   0.9985 -0.2416508 1.377617 
1 1 1   17   16   69 o   3.0888   0.6794   0.1060   0.0479   0.0719   0.0670   0.1417   0.0685   2.6707   0.9696   3.5070   0.9519 -0.8362961 1.358755 
1 1 1   17   17    0 o   75.032   1.1401   56.399   2.4170   56.399   2.4170   56.399   2.4170   75.032   1.6123   75.032   1.6123 0.000000 0.000000 
1 1 1   17   17    1 f  108.771   0.9274  118.373   2.0174  117.024   2.8455  119.737   2.8606  108.147   1.3156  109.394   1.3075 -1.246857 1.854758 
1 1 1   17   17    2 o   65.220   1.0797   42.560   1.4082   41.798   1.9763   43.346   2.0070   64.627   1.5290   65.813   1.5248 -1.186058 2.159352 
1 1 1   17   17    3 o  100.858   0.9394  101.781   1.8949  101.392   2.6702  102.175   2.6895  100.664   1.3263  101.052   1.3308 -0.3879623 1.878814 
1 1 1   17   17    4 o  159.004   1.0314  253.067   3.2791  258.840   4.6240  247.227   4.6507  160.830   1.4376  157.178   1.4794 3.652359 2.062836 
1 1 1   17   17    5 o  134.202   0.9518  180.209   2.5547  179.268   3.6051  181.158   3.6208  133.850   1.3467  134.554   1.3455 -0.7036285 1.903654 
1 1 1   17   17    6 o   59.152   1.1398   35.021   1.3484   35.269   1.9079   34.774   1.9061   59.361   1.6070   58.944   1.6169 0.4176483 2.279637 
1 1 1   17   17    7 o   58.235   1.1365   33.964   1.3224   34.487   1.8391   33.404   1.9028   58.701   1.5665   57.769   1.6470 0.9322128 2.272986 
1 1 1   17   17    8 o   84.630   0.9422   71.677   1.5945   72.498   2.2462   70.844   2.2639   85.119   1.3195   84.141   1.3453 0.9777374 1.884356 
1 1 1   17   17    9 o   52.163   1.2430   27.345   1.2864   28.151   1.7289   26.345   1.9254   53.032   1.6301   51.293   1.8769 1.738327 2.485918 
1 1 1   17   17   10 o   45.654   1.3051   20.867   1.1915   20.672   1.6699   21.071   1.7006   45.436   1.8376   45.873   1.8537 -0.4360886 2.610125 
1 1 1   17   17   11 o   83.453   0.9549   69.685   1.5892   69.574   2.1663   69.815   2.3386   83.383   1.2990   83.523   1.4000 -0.1398544 1.909815 
1 1 1   17   17   12 o   88.270   0.8963   77.976   1.5821   78.583   2.2239   77.353   2.2511   88.618   1.2548   87.921   1.2802 0.6973419 1.792560 
1 1 1   17   17   13 o   92.639   0.8816   85.864   1.6331   85.245   2.2839   86.512   2.3362   92.298   1.2372   92.981   1.2563 -0.6827164 1.763235 
1 1 1   17   17   14 o   44.682   1.3769   20.262   1.2058   21.547   1.5869   18.506   1.8549   46.389   1.7104   42.974   2.1582 3.414864 2.753762 
1 1 1   17   17   15 o   91.359   0.8919   83.176   1.6231   87.231   2.4280   79.899   2.1824   93.362   1.3003   89.356   1.2212 4.005356 1.783867 
1 1 1   17   17   16 o   64.734   0.9901   41.946   1.2817   42.106   1.8016   41.781   1.8239   64.860   1.3888   64.609   1.4115 0.2517853 1.980220 
1 1 1   17   17   17 o  117.058   0.8870  137.046   2.0758  134.238   2.8869  140.052   2.9870  115.817   1.2463  118.298   1.2625 -2.480186 1.774031 
1 1 1   17   17   18 o   23.856   2.1101   5.6854   1.0017   4.9378   1.3666   6.5534   1.4726   22.167   3.0825   25.545   2.8823 -3.378143 4.220120 
1 1 1   17   17   19 o   21.617   2.1605   4.7065   0.9318   4.8764   1.2892   4.5207   1.3484   22.031   2.9260   21.203   3.1796 0.8277302 4.321031 
1 1 1   17   17   20 o   63.222   0.9852   39.780   1.2389   37.910   1.6529   42.177   1.8717   61.539   1.3429   64.905   1.4419 -3.365463 1.970422 
1 1 1   17   17   21 o   61.543   1.0469   37.928   1.2883   37.791   1.8367   38.060   1.8077   61.433   1.4949   61.652   1.4660 -0.2196732 2.093750 
1 1 1   17   17   22 o   22.470   2.2043   5.0782   0.9903   5.1819   1.4209   4.9802   1.3810   22.692   3.1308   22.248   3.1038 0.4448681 4.408564 
1 1 1   17   17   23 o   80.983   0.8994   65.639   1.4564   67.281   2.0762   64.049   2.0436   81.980   1.2663   79.986   1.2775 1.993813 1.798741 
1 1 1   17   17   24 o   15.432   2.7141   2.5666   0.8488   3.1738   1.1343   1.7937   1.2797   17.456   3.3693   13.408   4.2559 4.047494 5.428181 
1 1 1   17   17   25 o   73.210   0.8371   53.708   1.2239   54.816   1.6974   52.508   1.7664   74.000   1.1469   72.420   1.2195 1.579842 1.674100 
1 1 1   17   17   26 o   24.235   1.7135   5.9069   0.8253   5.9404   1.1081   5.8651   1.2366   24.319   2.2783   24.151   2.5601 0.1684875 3.427068 
1 1 1   17   17   27 o   66.171   0.8135   43.811   1.0763   45.268   1.5445   42.435   1.5006   67.241   1.1485   65.102   1.1525 2.138550 1.627073 
1 1 1   17   17   28 o   74.453   0.7598   55.505   1.1309   55.175   1.6187   55.821   1.5807   74.235   1.0903   74.671   1.0584 -0.4362640 1.519530 
1 1 1   17   17   29 o   13.070   2.4031   1.8266   0.6783   2.6292   0.9185   0.8640   1.0059   15.882   3.0009   10.258   3.7541 5.624419 4.806123 
1 1 1   17   17   30 o   24.916   1.3475   6.3097   0.6631   6.9293   0.9005   5.5760   0.9800   26.279   1.7134   23.554   2.0803 2.724455 2.695077 
1 1 1   17   17   31 o   51.392   0.7619   26.422   0.7823   25.891   1.0769   27.016   1.1383   50.847   1.0589   51.937   1.0959 -1.089741 1.523888 
1 1 1   17   17   32 o   84.490   0.6800   71.461   1.1490   72.888   1.6404   70.087   1.6098   85.318   0.9614   83.663   0.9621 1.655830 1.360080 
1 1 1   17   17   33 o   98.025   0.6811   96.186   1.3348   94.794   1.8548   97.682   1.9223   97.291   0.9532   98.759   0.9732 -1.468063 1.362296 
1 1 1   17   17   34 o   62.903   0.6684   39.635   0.8407   38.964   1.1912   40.300   1.1867   62.372   0.9549   63.434   0.9354 -1.062363 1.336719 
1 1 1   17   17   35 o   40.904   0.7859   16.695   0.6395   16.083   0.8550   17.472   0.9636   40.060   1.0672   41.747   1.1540 -1.686272 1.571842 
1 1 1   17   17   36 o   29.247   0.9425   8.6047   0.5479   8.7517   0.7390   8.4252   0.8166   29.532   1.2512   28.962   1.4098 0.5697956 1.884904 
1 1 1   17   17   37 o   6.6052   2.0087  -0.0318   0.4732  -0.0331   0.6187  -0.0301   0.7345   6.3181   2.7157   6.8924   2.9606 -0.5742354 4.017434 
1 1 1   17   17   38 o   36.332   0.7463   13.242   0.5328   13.236   0.6916   13.250   0.8355   36.334   0.9518   36.331   1.1498 0.3063202E-02 1.492634 
1 1 1   17   17   39 o   21.185   1.0312   4.5663   0.4284   4.7937   0.5621   4.2510   0.6618   21.837   1.2871   20.533   1.6115 1.303740 2.062460 
1 1 1   17   17   40 o   26.842   0.7842   7.2377   0.4190   7.2291   0.5656   7.2481   0.6238   26.831   1.0540   26.854   1.1614 -0.2313995E-01 1.568399 
1 1 1   17   17   41 o   36.788   0.7322   13.646   0.5334   13.257   0.8068   13.948   0.7109   36.307   1.1111   37.269   0.9537 -0.9617424 1.464309 
1 1 1   17   17   42 o   27.594   0.6482   7.6921   0.3520   7.9146   0.4623   7.3852   0.5430   28.083   0.8231   27.105   1.0017 0.9784794 1.296493 
1 1 1   17   17   43 o   10.727   1.5184   1.2085   0.3068   1.2165   0.3821   1.1940   0.5149   10.927   1.7483   10.527   2.4831 0.4000568 3.036818 
1 1 1   17   17   44 o   11.666   1.4066   1.3972   0.2919   1.3596   0.3469   1.4883   0.5405   11.566   1.4997   11.767   2.3801 -0.2011318 2.813192 
1 1 1   17   17   45 o   12.378   1.0716   1.5847   0.2576   1.6723   0.3330   1.4542   0.4066   12.842   1.2966   11.915   1.7064 0.9272089 2.143158 
1 1 1   17   17   46 o   7.9393   1.4582   0.6628   0.2297   0.5881   0.2941   0.7796   0.3679   7.3991   1.9570   8.4794   2.1622 -1.080274 2.916315 
1 1 1   17   17   47 f   24.608   0.4547   6.1477   0.2181   6.3898   0.2820   5.7874   0.3441   25.232   0.5589   23.984   0.7173 1.247387 0.9093487 
1 1 1   17   17   48 o   11.645   0.8549   1.4481   0.1864   1.6111   0.2350   1.1715   0.3061   12.617   0.9311   10.673   1.4341 1.944548 1.709840 
1 1 1   17   17   49 o   17.954   0.5492   3.1929   0.1916   3.0091   0.2409   3.5094   0.3162   17.280   0.6971   18.627   0.8488 -1.346743 1.098408 
1 1 1   17   17   50 o   11.891   0.8421   1.5661   0.1724   1.7102   0.2044   1.2103   0.3211   13.003   0.7860   10.780   1.4895 2.223061 1.684118 
1 1 1   17   17   51 o   5.4117   1.3369   0.2714   0.1830   0.1455   0.2475   0.4233   0.2719   4.5946   1.8186   6.2289   1.9599 -1.634283 2.673705 
1 1 1   17   17   52 o   11.248   0.6468   1.3091   0.1437   1.5028   0.1997   1.1015   0.2067   12.144   0.8224   10.351   0.9987 1.793131 1.293691 
1 1 1   17   17   53 o   8.0825   0.8629   0.7086   0.1313   0.8987   0.1846   0.5142   0.1868   9.3282   0.9897   6.8368   1.4138 2.491356 1.725762 
1 1 1   17   17   54 o   15.242   0.3524   2.3553   0.1049   2.3889   0.1352   2.3044   0.1664   15.396   0.4390   15.088   0.5513 0.3085728 0.7047076 
1 1 1   17   17   55 o   9.7420   0.5663   0.9781   0.1103   1.0107   0.1578   0.9470   0.1542   9.9021   0.7970   9.5819   0.8048 0.3202066 1.132688 
1 1 1   17   17   56 o   3.6862   1.0666   0.0491   0.1240  -0.0345   0.1543   0.2012   0.2082   2.9057   1.2975   4.4666   1.6932 -1.560830 2.133137 
1 1 1   17   17   57 o   7.9084   0.5322   0.6508   0.0832   0.6652   0.1106   0.6320   0.1264   8.0327   0.6882   7.7841   0.8120 0.2485380 1.064403 
1 1 1   17   17   58 f   4.7520   1.0433   0.2726   0.1105   0.3064   0.1519   0.2346   0.1611   5.0446   1.4364   4.4595   1.5134 0.5851321 2.086523 
1 1 1   17   17   59 o   4.4360   0.9897   0.2418   0.0988   0.2715   0.1394   0.2118   0.1400   4.6892   1.3889   4.1829   1.4105 0.5063324 1.979478 
1 1 1   17   17   60 o   3.5212   0.9428   0.1390   0.0911   0.1415   0.1325   0.1367   0.1255   3.5480   1.3490   3.4945   1.3175 0.5352998E-01 1.885686 
1 1 1   17   17   61 o   2.9091   0.8592   0.0553   0.0842   0.0820   0.1176   0.0271   0.1206   3.0669   1.2387   2.7512   1.1909 0.3157623 1.718326 
1 1 1   17   17   62 o   5.4407   0.7281   0.3389   0.0773   0.3912   0.1115   0.2903   0.1074   5.9369   0.9388   4.9445   1.1131 0.9924235 1.456125 
1 1 1   17   17   63 o   5.6040   0.5980   0.3417   0.0669   0.3349   0.0919   0.3493   0.0977   5.5549   0.8270   5.6531   0.8639 -0.9817076E-01 1.195932 
1 1 1   17   17   64 o   8.9578   0.2946   0.8187   0.0527   0.7765   0.0732   0.8643   0.0761   8.7165   0.4197   9.1990   0.4136 -0.4825420 0.5892613 
1 1 1   17   17   65 o   3.0883   0.7619   0.1042   0.0578   0.1183   0.0860   0.0926   0.0780   3.2323   1.1058   2.9444   1.0483 0.2879331 1.523707 
1 1 1   17   17   66 o   3.4717   0.6455   0.1402   0.0484   0.0772   0.0707   0.1957   0.0664   2.7498   0.9966   4.1936   0.8208 -1.443808 1.291079 
1 1 1   17   17   67 o   1.6533   0.5531  -0.0669   0.0481  -0.0565   0.0703  -0.0760   0.0661   1.7318   0.8111   1.5748   0.7523 0.1570092 1.106297 
1 1 1   17   17   68 o   4.4459   0.4960   0.2089   0.0440   0.1969   0.0597   0.2232   0.0651   4.3097   0.6927   4.5822   0.7099 -0.2725048 0.9919103 
1 1 1   17   18    0 o  160.451   0.9964  257.610   4.5213  257.610   4.5213  257.610   4.5213  160.451   1.4092  160.451   1.4092 0.000000 0.000000 
1 1 1   17   18    1 o   43.909   1.3181   19.282   1.1565   20.497   1.6663   18.153   1.6064   45.242   1.8415   42.576   1.8865 2.666126 2.636275 
1 1 1   17   18    2 o   99.877   0.8994   99.798   1.7964  101.711   2.5624   97.949   2.5192  100.818   1.2708   98.936   1.2731 1.882027 1.798833 
1 1 1   17   18    3 o   42.490   1.4017   18.212   1.1812   19.368   1.6037   16.843   1.7462   43.978   1.8233   41.002   2.1294 2.976364 2.803327 
1 1 1   17   18    4 o   68.733   0.9967   47.275   1.3695   47.083   1.9038   47.481   1.9714   68.590   1.3878   68.877   1.4311 -0.2870712 1.993499 
1 1 1   17   18    5 o   72.509   1.1241   52.331   1.5648   53.696   2.6245   51.578   1.9492   73.228   1.7920   71.790   1.3576 1.437881 2.248173 
1 1 1   17   18    6 o   66.774   1.1977   44.654   1.5989   45.167   2.2395   44.121   2.2836   67.166   1.6671   66.382   1.7200 0.7842712 2.395363 
1 1 1   17   18    7 o  140.404   0.9329  197.266   2.6195  196.024   3.6792  198.544   3.7304  139.956   1.3144  140.852   1.3242 -0.8959351 1.865811 
1 1 1   17   18    8 o   24.522   2.1374   6.0570   1.0436   6.2858   1.4270   5.7940   1.5300   25.027   2.8510   24.017   3.1852 1.009661 4.274765 
1 1 1   17   18    9 o   97.458   0.8703   95.012   1.6959   97.691   2.4216   92.433   2.3758   98.806   1.2254   96.110   1.2360 2.696136 1.740527 
1 1 1   17   18   10 o   21.825   2.3557   4.8424   0.9881   3.7689   1.3502   6.0803   1.4499   19.040   3.6769   24.610   2.9458 -5.569975 4.711403 
1 1 1   17   18   11 o  108.461   0.8663  117.719   1.8791  119.633   2.6631  115.821   2.6519  109.339   1.2178  107.582   1.2325 1.757187 1.732679 
1 1 1   17   18   12 o  158.790   1.1068  252.337   3.5082  250.870   4.8066  254.011   5.1321  158.301   1.5182  159.278   1.6111 -0.9770813 2.213677 
1 1 1   17   18   13 o  162.693   0.9785  264.921   3.1837  266.970   4.5312  262.922   4.4743  163.314   1.3873  162.072   1.3803 1.242065 1.957002 
1 1 1   17   18   14 o   50.620   1.0561   25.677   1.0677   26.161   1.4795   25.152   1.5423   51.120   1.4471   50.121   1.5386 0.9987373 2.112198 
1 1 1   17   18   15 o  103.107   0.8670  106.236   1.7821  108.336   2.6394  104.476   2.4161  104.039   1.2685  102.174   1.1823 1.864662 1.734035 
1 1 1   17   18   16 o  128.477   0.9359  165.170   2.4045  162.329   3.3584  168.157   3.4440  127.345   1.3186  129.610   1.3286 -2.264908 1.871896 
1 1 1   17   18   17 o   65.291   0.9398   42.699   1.2264   43.783   1.7201   41.578   1.7492   66.135   1.3004   64.446   1.3571 1.689598 1.879578 
1 1 1   17   18   18 o  143.178   0.9980  205.323   2.8566  207.859   3.9931  202.665   4.0882  144.087   1.3856  142.269   1.4368 1.818329 1.996093 
1 1 1   17   18   19 o   64.464   0.9293   41.581   1.1966   44.526   1.7137   38.779   1.6716   66.692   1.2848   62.236   1.3430 4.455730 1.858554 
1 1 1   17   18   20 o   50.784   1.1249   25.769   1.1396   24.979   1.5472   26.705   1.6847   49.938   1.5492   51.630   1.6315 -1.691940 2.249852 
1 1 1   17   18   21 o   55.388   1.0625   30.584   1.1742   28.498   1.5961   33.045   1.7334   53.340   1.4962   57.437   1.5089 -4.097233 2.124965 
1 1 1   17   18   22 o   26.907   1.7866   7.2649   0.9606   6.8737   1.3315   7.6895   1.3872   26.152   2.5458   27.662   2.5075 -1.510485 3.573295 
1 1 1   17   18   23 o   21.135   2.1932   4.5819   0.8949   3.7580   1.2509   5.4458   1.2809   19.007   3.4147   23.263   2.7531 -4.255705 4.386312 
1 1 1   17   18   24 o   63.507   0.8782   40.386   1.1153   40.465   1.5897   40.310   1.5651   63.568   1.2504   63.447   1.2334 0.1211090 1.756351 
1 1 1   17   18   25 o   65.935   0.9027   43.509   1.1898   45.576   1.7074   41.557   1.6588   67.458   1.2656   64.413   1.2876 3.044968 1.805457 
1 1 1   17   18   26 o   53.981   0.8947   29.189   0.9655   28.054   1.3589   30.347   1.3721   52.920   1.2839   55.043   1.2464 -2.122749 1.789390 
1 1 1   17   18   27 o   74.048   0.7729   54.937   1.1424   54.344   1.6628   55.468   1.5722   73.665   1.1286   74.430   1.0562 -0.7649689 1.545712 
1 1 1   17   18   28 o   82.380   0.7279   68.008   1.1953   68.676   1.6298   67.230   1.7585   82.823   0.9839   81.938   1.0731 0.8851700 1.455858 
1 1 1   17   18   29 o   67.211   0.7182   45.241   0.9651   45.585   1.3528   44.884   1.3774   67.473   1.0025   66.949   1.0287 0.5235214 1.436358 
1 1 1   17   18   30 o   17.966   1.7233   3.2542   0.6165   3.2377   0.8327   3.2741   0.9170   17.923   2.3230   18.009   2.5460 -0.8617401E-01 3.446524 
1 1 1   17   18   31 o   49.663   0.8022   24.634   0.7950   25.870   1.1740   23.588   1.0803   50.808   1.1553   48.518   1.1133 2.289513 1.604438 
1 1 1   17   18   32 o   26.727   1.0996   7.1766   0.5845   7.2020   0.7868   7.1453   0.8730   26.786   1.4688   26.669   1.6368 0.1176777 2.199186 
1 1 1   17   18   33 o   67.236   0.6350   45.203   0.8523   44.143   1.1649   46.424   1.2504   66.391   0.8773   68.080   0.9183 -1.689049 1.270033 
1 1 1   17   18   34 o   39.601   0.7452   15.675   0.5889   15.075   0.8009   16.380   0.8689   38.781   1.0326   40.421   1.0748 -1.640347 1.490460 
1 1 1   17   18   35 o   14.087   1.7832   2.0650   0.4882   2.3407   0.6847   1.7801   0.6962   15.200   2.2524   12.974   2.7650 2.226869 3.566309 
1 1 1   17   18   36 o   33.336   0.7254   11.159   0.4805   11.262   0.6458   11.032   0.7193   33.514   0.9635   33.159   1.0846 0.3553581 1.450748 
1 1 1   17   18   37 o   11.937   1.7419   1.4721   0.3993   1.2583   0.5242   1.7677   0.6164   10.904   2.4617   12.970   2.4652 -2.065311 3.483798 
1 1 1   17   18   38 o   29.401   0.7115   8.6290   0.4133   8.3898   0.5403   8.9662   0.6415   28.920   0.9342   29.882   1.0733 -0.9618969 1.422931 
1 1 1   17   18   39 o   33.143   0.6257   11.020   0.4108   11.005   0.5448   11.040   0.6255   33.125   0.8224   33.162   0.9431 -0.3705215E-01 1.251318 
1 1 1   17   18   40 o   17.694   1.3363   3.1969   0.4450   3.1566   0.7697   3.2172   0.5453   17.556   2.1920   17.832   1.5290 -0.2758121 2.672613 
1 1 1   17   18   41 o   39.748   0.5240   15.887   0.4146   16.297   0.5644   15.406   0.6112   40.313   0.7000   39.182   0.7799 1.131355 1.047988 
1 1 1   17   18   42 o   14.912   1.0256   2.2829   0.2982   2.3930   0.3871   2.1221   0.4679   15.386   1.2579   14.438   1.6203 0.9479580 2.051237 
1 1 1   17   18   43 o   7.9405   1.8069   0.5183   0.2965   0.3529   0.3420   1.0185   0.5947   6.1992   2.1969   9.6817   2.8694 -3.482574 3.613822 
1 1 1   17   18   44 o   15.973   0.8226   2.5889   0.2541   2.6087   0.3217   2.5560   0.4145   16.079   1.0004   15.867   1.3060 0.2126846 1.645158 
1 1 1   17   18   45 o   23.493   0.5424   5.6099   0.2452   5.7705   0.3099   5.3410   0.4010   23.969   0.6465   23.018   0.8710 0.9506798 1.084726 
1 1 1   17   18   46 o   8.4638   1.2898   0.7758   0.2073   0.7890   0.2636   0.7545   0.3353   8.6181   1.5892   8.3096   2.0319 0.3084755 2.579551 
1 1 1   17   18   47 o   22.431   0.4688   5.0767   0.2040   5.1186   0.2593   5.0087   0.3304   22.570   0.5743   22.291   0.7411 0.2789040 0.9375695 
1 1 1   17   18   48 o   23.588   0.4253   5.6384   0.1957   5.7917   0.2524   5.4075   0.3099   24.010   0.5257   23.166   0.6688 0.8436699 0.8506288 
1 1 1   17   18   49 o   10.038   0.8592   1.0733   0.1643   1.1895   0.2107   0.8932   0.2623   10.806   0.9750   9.2702   1.4150 1.535457 1.718345 
1 1 1   17   18   50 o   11.335   0.6750   1.3357   0.1469   1.4049   0.1865   1.2226   0.2383   11.766   0.7924   10.904   1.0929 0.8618402 1.349933 
1 1 1   17   18   51 o   14.049   0.5409   1.9807   0.1457   1.9140   0.1806   2.1054   0.2468   13.746   0.6569   14.352   0.8596 -0.6058922 1.081871 
1 1 1   17   18   52 o   6.5816   1.0815   0.5114   0.1449   0.6471   0.1866   0.3053   0.2299   7.8518   1.1880   5.3114   1.8075 2.540378 2.162997 
1 1 1   17   18   53 o   9.2341   0.8889   0.9116   0.1628   0.8965   0.2447   0.9235   0.2181   9.1254   1.3408   9.3428   1.1673 -0.2174721 1.777725 
1 1 1   17   18   54 o   11.757   0.4383   1.4399   0.0977   1.5165   0.1223   1.3049   0.1624   12.238   0.4997   11.277   0.7202 0.9613953 0.8765743 
1 1 1   17   18   55 o   8.9882   0.5439   0.8346   0.0975   0.8188   0.1325   0.8534   0.1440   8.9051   0.7438   9.0713   0.7939 -0.1662931 1.087867 
1 1 1   17   18   56 f   15.479   0.1831   2.4016   0.0565   2.3456   0.0765   2.4689   0.0838   15.283   0.2501   15.675   0.2674 -0.3918552 0.3661567 
1 1 1   17   18   57 o   7.1763   0.6035   0.5397   0.0861   0.4836   0.1146   0.6123   0.1304   6.7558   0.8485   7.5968   0.8584 -0.8409996 1.206965 
1 1 1   17   18   58 o   4.1389   0.9065   0.1739   0.0753   0.1303   0.0874   0.2995   0.1485   3.3981   1.1145   4.8797   1.4299 -1.481609 1.812910 
1 1 1   17   18   59 o   8.2839   0.5824   0.7437   0.0964   0.7283   0.1336   0.7605   0.1393   8.2013   0.8146   8.3665   0.8325 -0.1652250 1.164770 
1 1 1   17   18   60 o   3.6666   0.9165   0.1601   0.0841   0.1579   0.1189   0.1624   0.1191   3.6484   1.2950   3.6848   1.2973 -0.3638506E-01 1.833027 
1 1 1   17   18   61 o   4.9324   0.7438   0.2874   0.0730   0.3731   0.1020   0.1978   0.1044   5.8362   0.8740   4.0287   1.2037 1.807456 1.487533 
1 1 1   17   18   62 o   3.3867   0.8077   0.1326   0.0649   0.1287   0.0899   0.1368   0.0937   3.3443   1.1303   3.4291   1.1541 -0.8478642E-01 1.615365 
1 1 1   17   18   63 o   3.4443   0.7639   0.1384   0.0591   0.1592   0.0826   0.1166   0.0847   3.6765   1.0635   3.2122   1.0969 0.4643011 1.527800 
1 1 1   17   18   64 o   4.2320   0.6535   0.2045   0.0537   0.2103   0.0739   0.1980   0.0781   4.3163   0.8866   4.1477   0.9602 0.1685996 1.306983 
1 1 1   17   18   65 o   5.1675   0.4479   0.2799   0.0463   0.2951   0.0671   0.2661   0.0639   5.3016   0.6324   5.0334   0.6346 0.2681932 0.8958615 
1 1 1   17   18   66 o   3.5086   0.6157   0.1401   0.0431   0.1257   0.0623   0.1534   0.0597   3.3195   0.9114   3.6978   0.8281 -0.3783469 1.231371 
1 1 1   17   18   67 o   2.2183   0.6237   0.0319   0.0424   0.0077   0.0598   0.0565   0.0602   1.9819   0.8478   2.4547   0.9150 -0.4728070 1.247369 
1 1 1   17   19    0 o   27.963   1.8364   8.0320   1.4290   8.0320   1.4290   8.0320   1.4290   27.963   2.5971   27.963   2.5971 0.000000 0.000000 
1 1 1   17   19    1 o   91.167   0.9252   83.012   1.6733   81.876   2.2220   84.498   2.5431   90.453   1.2283   91.881   1.3839 -1.428040 1.850347 
1 1 1   17   19    2 o  152.065   0.9524  231.421   2.8965  233.527   4.1192  229.361   4.0738  152.749   1.3484  151.381   1.3455 1.368149 1.904868 
1 1 1   17   19    3 o   80.545   0.9508   64.954   1.5311   63.837   2.1833   66.036   2.1476   79.862   1.3669   81.228   1.3220 -1.365845 1.901617 
1 1 1   17   19    4 o   48.632   1.1837   23.685   1.1495   23.647   1.6723   23.718   1.5827   48.593   1.7207   48.670   1.6260 -0.7655716E-01 2.367398 
1 1 1   17   19    5 f   26.370   1.8868   7.0533   0.9816   8.2803   1.3773   5.7866   1.3994   28.735   2.3966   24.005   2.9148 4.729704 3.773544 
1 1 1   17   19    6 o   97.139   0.8521   94.395   1.6552   92.735   2.3124   96.139   2.3703   96.264   1.2011   98.014   1.2092 -1.749992 1.704299 
1 1 1   17   19    7 o   30.349   1.6334   9.3066   0.9824   10.594   1.3767   7.9703   1.4024   32.511   2.1172   28.187   2.4877 4.324413 3.266731 
1 1 1   17   19    8 o  120.841   0.8780  146.092   2.1174  145.366   2.8974  146.924   3.1020  120.522   1.2020  121.160   1.2801 -0.6381226 1.756026 
1 1 1   17   19    9 o   61.305   0.9382   37.615   1.1502   37.330   1.6145   37.909   1.6390   61.069   1.3219   61.540   1.3317 -0.4712868 1.876371 
1 1 1   17   19   10 o   39.949   1.2262   15.975   0.9791   15.689   1.3569   16.286   1.4142   39.577   1.7142   40.321   1.7537 -0.7437210 2.452336 
1 1 1   17   19   11 o  104.832   0.8267  109.979   1.7333  110.701   2.4622  109.269   2.4405  105.173   1.1706  104.491   1.1678 0.6823425 1.653489 
1 1 1   17   19   12 o   62.450   1.0112   39.039   1.2627   37.910   1.7729   40.201   1.7987   61.533   1.4406   63.367   1.4193 -1.833321 2.022331 
1 1 1   17   19   13 o  120.953   0.9549  146.382   2.3087  148.676   3.3308  144.261   3.2029  121.863   1.3666  120.043   1.3341 1.819870 1.909806 
1 1 1   17   19   14 o   55.916   1.0470   31.304   1.1708   30.936   1.6416   31.684   1.6704   55.582   1.4767   56.250   1.4848 -0.6674881 2.094101 
1 1 1   17   19   15 o   86.213   0.9507   74.532   1.6304   73.248   2.4242   75.593   2.2030   85.528   1.4172   86.898   1.2676 -1.369812 1.901361 
1 1 1   17   19   16 o  117.322   0.9528  137.803   2.2349  137.385   3.1155  138.247   3.2078  117.140   1.3298  117.504   1.3650 -0.3634872 1.905667 
1 1 1   17   19   17 o   51.823   1.0874   26.818   1.1237   25.888   1.5214   27.935   1.6668   50.840   1.4963   52.806   1.5782 -1.966686 2.174768 
1 1 1   17   19   18 f  106.957   0.9039  114.476   1.9321  112.984   2.6729  116.108   2.7961  106.230   1.2581  107.685   1.2983 -1.454102 1.807854 
1 1 1   17   19   19 o  112.986   0.9022  127.832   2.0384  128.245   2.8599  127.405   2.9062  113.173   1.2635  112.799   1.2882 0.3741913 1.804421 
1 1 1   17   19   20 o   80.952   0.7879   65.585   1.2755   64.395   1.7875   66.820   1.8206   80.204   1.1143   81.700   1.1142 -1.495743 1.575809 
1 1 1   17   19   21 o  114.202   0.8053  130.498   1.8384  128.471   2.5488  132.696   2.6540  113.280   1.1250  115.125   1.1527 -1.844528 1.610680 
1 1 1   17   19   22 o   81.813   0.8132   67.063   1.3269   67.621   1.8136   66.420   1.9465   82.183   1.1034   81.442   1.1950 0.7413483 1.626493 
1 1 1   17   19   23 o   46.900   0.9113   21.937   0.8519   20.918   1.1495   23.179   1.2689   45.699   1.2577   48.101   1.3190 -2.401981 1.822520 
1 1 1   17   19   24 o   43.246   0.9906   18.775   0.8552   19.447   1.1881   18.052   1.2320   44.054   1.3485   42.438   1.4515 1.616615 1.981220 
1 1 1   17   19   25 o   81.522   0.8721   66.760   1.4003   65.498   2.1673   67.665   1.8347   80.846   1.3404   82.199   1.1160 -1.352531 1.744147 
1 1 1   17   19   26 f  104.788   0.7887  109.939   1.6524  111.426   2.3717  108.536   2.3034  105.476   1.1243  104.101   1.1063 1.374382 1.577324 
1 1 1   17   19   27 o   96.416   0.7391   93.133   1.4216   93.569   1.9443   92.632   2.0838   96.664   1.0057   96.168   1.0834 0.4961166 1.478274 
1 1 1   17   19   28 o   34.933   1.0981   12.235   0.7668   12.692   1.1066   11.812   1.0634   35.560   1.5559   34.305   1.5499 1.254906 2.196171 
1 1 1   17   19   29 o   28.499   1.2012   8.1834   0.6826   8.8020   0.9574   7.5439   0.9735   29.604   1.6171   27.394   1.7768 2.209492 2.402473 
1 1 1   17   19   30 o   21.953   1.4576   4.8496   0.6394   4.5744   0.8887   5.1450   0.9206   21.306   2.0856   22.600   2.0368 -1.293808 2.915211 
1 1 1   17   19   31 o  114.528   0.6975  131.419   1.5976  132.305   2.2587  130.533   2.2600  114.915   0.9827  114.142   0.9900 0.7735443 1.394947 
1 1 1   17   19   32 o   7.8793   2.1818   0.3632   0.4996   0.2219   0.6664   0.5446   0.7550   7.2324   2.9376   8.5262   3.2268 -1.293787 4.363685 
1 1 1   17   19   33 o   33.651   0.7966   11.424   0.5318   11.944   0.7181   10.793   0.7913   34.512   1.0403   32.790   1.2067 1.721703 1.593234 
1 1 1   17   19   34 o   16.365   1.3892   2.7368   0.4470   2.8927   0.5912   2.5287   0.6829   16.934   1.7457   15.796   2.1616 1.138085 2.778499 
1 1 1   17   19   35 o   11.962   1.8024   1.5036   0.4160   1.4217   0.5543   1.6092   0.6296   11.600   2.4635   12.325   2.6317 -0.7250175 3.604818 
1 1 1   17   19   36 f   31.023   0.7116   9.6301   0.4388   9.4139   0.5859   9.9064   0.6622   30.633   0.9563   31.413   1.0540 -0.7803383 1.423189 
1 1 1   17   19   37 o   32.011   0.6584   10.292   0.4192   10.351   0.5651   10.219   0.6252   32.120   0.8797   31.902   0.9799 0.2183456 1.316786 
1 1 1   17   19   38 o   11.184   1.6095   1.3261   0.3502   1.4426   0.4660   1.1748   0.5310   11.899   1.9579   10.468   2.5551 1.431026 3.219009 
1 1 1   17   19   39 o   32.950   0.5884   10.834   0.3823   10.530   0.4973   11.274   0.5978   32.398   0.7675   33.502   0.8921 -1.104656 1.176836 
1 1 1   17   19   40 o   10.094   1.5501   1.0903   0.3030   1.1108   0.4105   1.0658   0.4491   10.222   2.0800   9.9648   2.2988 0.2574406 3.100122 
1 1 1   17   19   41 o   4.9984   1.5236  -0.0139   0.2754   0.0335   0.3629  -0.0781   0.4227   4.9817   2.1081   5.0151   2.2003 -0.3345299E-01 3.047197 
1 1 1   17   19   42 o   7.7936   1.5823   0.6557   0.2593   0.7144   0.3385   0.5724   0.4033   8.1490   2.0719   7.4382   2.3921 0.7107568 3.164627 
1 1 1   17   19   43 o   20.057   0.6379   4.0885   0.2491   4.2100   0.3203   3.9027   0.3960   20.457   0.7830   19.657   1.0072 0.7992058 1.275787 
1 1 1   17   19   44 o   17.533   0.7083   3.0708   0.2398   2.9625   0.2997   3.2635   0.3997   17.134   0.8745   17.933   1.1146 -0.7987823 1.416678 
1 1 1   17   19   45 f   20.041   0.5554   3.9353   0.2142   3.6545   0.2647   4.4679   0.3645   19.053   0.6946   21.029   0.8667 -1.975504 1.110726 
1 1 1   17   19   46 o   4.2560   1.2801   0.0092   0.1964   0.1270   0.2504  -0.1789   0.3165   4.5704   1.8230   3.9416   1.7976 0.6288381 2.560276 
1 1 1   17   19   47 o   12.980   0.7216   1.7359   0.1777   1.7802   0.2207   1.6543   0.2995   13.259   0.8324   12.701   1.1790 0.5573740 1.443241 
1 1 1   17   19   48 o   18.628   0.4787   3.5766   0.1677   3.7348   0.2075   3.2786   0.2848   19.267   0.5386   17.989   0.7917 1.278229 0.9574872 
1 1 1   17   19   49 o   8.7799   0.8964   0.7948   0.1519   0.7707   0.1903   0.8372   0.2523   8.6422   1.1010   8.9177   1.4149 -0.2755032 1.792781 
1 1 1   17   19   50 o   17.472   0.4228   3.1336   0.1401   3.2418   0.1743   2.9363   0.2354   17.937   0.4858   17.006   0.6921 0.9314117 0.8455924 
1 1 1   17   19   51 o   7.6099   0.9190   0.6451   0.1287   0.7001   0.1622   0.5519   0.2114   8.2181   0.9870   7.0017   1.5504 1.216335 1.837921 
1 1 1   17   19   52 o   5.3568   1.0427   0.3388   0.1231   0.4518   0.1603   0.1765   0.1921   6.3856   1.3000   4.3281   1.6307 2.057548 2.085426 
1 1 1   17   19   53 o   3.9920   1.0748   0.1456   0.1203   0.1803   0.1607   0.1015   0.1814   4.1870   1.5035   3.7970   1.5364 0.3899891 2.149615 
1 1 1   17   19   54 o   13.990   0.4786   2.0171   0.1326   1.9715   0.2008   2.0524   0.1765   13.820   0.7265   14.159   0.6233 -0.3391714 0.9571746 
1 1 1   17   19   55 o   6.1948   0.7987   0.4314   0.0952   0.5075   0.1311   0.3465   0.1386   6.9080   0.9487   5.4816   1.2850 1.426416 1.597309 
1 1 1   17   19   56 o   7.0465   0.6195   0.5329   0.0867   0.5661   0.1184   0.4946   0.1272   7.3171   0.8091   6.7760   0.9385 0.5411282 1.239100 
1 1 1   17   19   57 o   7.9013   0.6310   0.6943   0.0958   0.6054   0.1512   0.7541   0.1239   7.3655   1.0263   8.4371   0.7344 -1.071574 1.261970 
1 1 1   17   19   58 o   3.9973   0.9403   0.1997   0.0875   0.1811   0.1425   0.2110   0.1108   3.8558   1.4127   4.1388   1.2413 -0.2829547 1.880566 
1 1 1   17   19   59 o   2.6785   0.7777   0.0518   0.0615   0.0573   0.0713   0.0358   0.1215   2.5506   0.9841   2.8064   1.2046 -0.2558103 1.555494 
1 1 1   17   19   60 o   7.0587   0.5067   0.5242   0.0711   0.4619   0.0952   0.6031   0.1070   6.5851   0.7227   7.5323   0.7105 -0.9472151 1.013441 
1 1 1   17   19   61 o   2.5302   0.7676   0.0087   0.0725   0.0684   0.1025  -0.0511   0.1027   2.8769   1.1588   2.1836   1.0070 0.6932776 1.535221 
1 1 1   17   19   62 f   3.3831   0.7801   0.1325   0.0622   0.1648   0.0853   0.0959   0.0907   3.7328   1.0810   3.0334   1.1250 0.6994624 1.560163 
1 1 1   17   19   63 o   2.3794   0.7134   0.0157   0.0605  -0.0245   0.0863   0.0546   0.0849   2.1197   0.9574   2.6390   1.0579 -0.5193050 1.426765 
1 1 1   17   19   64 o   5.1510   0.4862   0.2814   0.0497   0.2421   0.0696   0.3224   0.0711   4.7643   0.7307   5.5376   0.6417 -0.7732997 0.9724637 
1 1 1   17   19   65 o   2.4130   0.6681   0.0470   0.0469   0.0400   0.0645   0.0547   0.0682   2.3254   0.9260   2.5006   0.9633 -0.1751750 1.336173 
1 1 1   17   19   66 o   3.0116   0.6777   0.1001   0.0456   0.0875   0.0601   0.1171   0.0699   2.8229   0.9244   3.2003   0.9913 -0.3774290 1.355469 
1 1 1   17   20    0 o   41.899   1.2480   17.665   1.4733   17.665   1.4733   17.665   1.4733   41.899   1.7649   41.899   1.7649 0.000000 0.000000 
1 1 1   17   20    1 o   56.989   1.0379   32.525   1.1827   31.863   1.6758   33.183   1.6695   56.410   1.4853   57.569   1.4500 -1.159084 2.075766 
1 1 1   17   20    2 o  136.303   1.1151  186.188   2.9430  186.564   3.7241  185.563   4.8026  136.512   1.3640  136.094   1.7644 0.4176331 2.230203 
1 1 1   17   20    3 o   23.556   2.1671   5.5929   1.0186   5.3134   1.4660   5.8536   1.4162   22.980   3.1897   24.132   2.9344 -1.151188 4.334189 
1 1 1   17   20    4 o   92.859   0.8694   86.326   1.6143   84.633   2.2904   87.997   2.2755   91.953   1.2454   93.764   1.2134 -1.811867 1.738807 
1 1 1   17   20    5 o   81.830   0.8682   67.010   1.4206   66.365   1.9869   67.684   2.0319   81.427   1.2200   82.232   1.2355 -0.8043518 1.736359 
1 1 1   17   20    6 o   68.092   0.9068   46.417   1.2348   47.015   1.7419   45.814   1.7506   68.533   1.2708   67.651   1.2939 0.8825531 1.813606 
1 1 1   17   20    7 o   47.998   1.1534   22.932   1.1024   21.618   1.4773   24.584   1.6559   46.458   1.5899   49.538   1.6713 -3.080063 2.306778 
1 1 1   17   20    8 o   43.606   1.1693   19.069   1.0187   19.735   1.4260   18.375   1.4557   44.387   1.6063   42.826   1.6996 1.561535 2.338589 
1 1 1   17   20    9 o   45.327   1.1811   20.580   1.0702   20.474   1.4879   20.692   1.5404   45.208   1.6456   45.446   1.6948 -0.2378349 2.362265 
1 1 1   17   20   10 o   29.432   1.6853   8.8360   0.9746   10.386   1.3510   7.1539   1.4074   32.179   2.0992   26.684   2.6371 5.495228 3.370613 
1 1 1   17   20   11 o   83.073   0.9291   69.253   1.5391   71.629   2.1200   66.606   2.2379   84.588   1.2531   81.559   1.3720 3.029099 1.858135 
1 1 1   17   20   12 o   91.895   0.9299   84.431   1.7069   82.345   2.3438   86.787   2.4907   90.690   1.2922   93.100   1.3377 -2.410088 1.859876 
1 1 1   17   20   13 o   46.874   1.1594   22.037   1.0840   22.319   1.4855   21.715   1.5855   47.199   1.5736   46.549   1.7031 0.6499481 2.318756 
1 1 1   17   20   14 o   92.942   0.8899   86.400   1.6519   84.903   2.2692   88.088   2.4095   92.089   1.2321   93.795   1.2845 -1.706215 1.779846 
1 1 1   17   20   15 o  122.629   0.9857  150.805   2.4134  146.939   3.4916  154.341   3.3395  121.116   1.4414  124.143   1.3450 -3.026489 1.971494 
1 1 1   17   20   16 o   68.846   0.8636   47.441   1.1870   47.176   1.6290   47.741   1.7333   68.644   1.1865   69.048   1.2552 -0.4042892 1.727211 
1 1 1   17   20   17 o   10.166   2.7346   0.6767   0.7799   0.3317   1.0610   1.0822   1.1503   9.1110   3.7047   11.221   4.0235 -2.109524 5.469265 
1 1 1   17   20   18 o   31.661   1.2566   9.9965   0.7932   9.0407   1.0789   11.121   1.1703   30.022   1.7968   33.300   1.7572 -3.278109 2.513217 
1 1 1   17   20   19 o   50.660   0.8777   25.713   0.8886   25.914   1.2344   25.496   1.2802   50.868   1.2133   50.453   1.2687 0.4153748 1.755450 
1 1 1   17   20   20 o   46.791   0.9072   21.966   0.8475   22.671   1.1772   21.207   1.2212   47.575   1.2372   46.008   1.3271 1.567085 1.814349 
1 1 1   17   20   21 o   76.849   0.7106   59.120   1.0920   58.909   1.5262   59.342   1.5629   76.709   0.9948   76.990   1.0150 -0.2801590 1.421245 
1 1 1   17   20   22 o   46.942   0.8368   22.084   0.7850   22.403   1.0925   21.744   1.1286   47.294   1.1550   46.590   1.2112 0.7044907 1.673650 
1 1 1   17   20   23 o   45.521   0.8474   20.784   0.7704   21.317   1.0693   20.208   1.1107   46.131   1.1590   44.911   1.2366 1.220215 1.694825 
1 1 1   17   20   24 o   26.707   1.2621   7.2767   0.6626   8.5328   0.9184   5.9130   0.9569   29.162   1.5746   24.253   1.9728 4.909283 2.524203 
1 1 1   17   20   25 o  112.218   0.8282  125.918   1.8471  128.536   2.7842  123.860   2.4685  113.246   1.2293  111.190   1.1101 2.056183 1.656308 
1 1 1   17   20   26 o   31.930   0.9894   10.301   0.6272   11.181   0.8630   9.3160   0.9131   33.393   1.2922   30.466   1.4986 2.926926 1.978814 
1 1 1   17   20   27 o   21.452   1.4180   4.6369   0.6079   4.8207   0.8563   4.4503   0.8631   21.884   1.9565   21.020   2.0530 0.8642845 2.836016 
1 1 1   17   20   28 o   57.215   0.7093   32.819   0.8103   33.210   1.1179   32.386   1.1761   57.578   0.9708   56.853   1.0344 0.7249260 1.418552 
1 1 1   17   20   29 f   24.242   1.1940   5.9908   0.5705   6.9258   0.7908   4.9760   0.8239   26.255   1.5060   22.228   1.8532 4.027264 2.387972 
1 1 1   17   20   30 o   33.230   0.9130   11.096   0.6054   12.014   0.8603   10.195   0.8521   34.597   1.2433   31.862   1.3373 2.735857 1.825953 
1 1 1   17   20   31 o   40.342   0.7959   16.328   0.6421   15.994   0.9022   16.671   0.9141   39.924   1.1299   40.761   1.1213 -0.8374176 1.591884 
1 1 1   17   20   32 o   16.120   1.6810   2.6251   0.5400   2.3495   0.7338   2.9508   0.7976   15.199   2.4138   17.042   2.3402 -1.842841 3.361995 
1 1 1   17   20   33 o   45.368   0.7006   20.632   0.6349   20.370   0.8743   20.924   0.9236   45.067   0.9700   45.669   1.0112 -0.6023788 1.401225 
1 1 1   17   20   34 o   35.922   0.7349   12.947   0.5271   13.072   0.7695   12.836   0.7235   36.082   1.0664   35.763   1.0116 0.3190117 1.469836 
1 1 1   17   20   35 o   26.967   0.8013   7.3009   0.4293   7.2163   0.5733   7.4088   0.6477   26.797   1.0696   27.136   1.1934 -0.3388042 1.602560 
1 1 1   17   20   36 o   28.321   0.7403   8.0250   0.4183   7.4826   0.5682   8.6669   0.6180   27.282   1.0413   29.360   1.0525 -2.078077 1.480528 
1 1 1   17   20   37 o   25.023   0.7464   6.3384   0.3698   6.6118   0.4956   5.9951   0.5553   25.648   0.9661   24.399   1.1380 1.249336 1.492828 
1 1 1   17   20   38 o   45.916   0.4923   21.150   0.4502   21.170   0.6094   21.125   0.6679   45.947   0.6631   45.885   0.7278 0.6219101E-01 0.9846073 
1 1 1   17   20   39 o   6.3371   1.8121   0.2145   0.3525   0.1559   0.5493   0.2556   0.4597   6.3818   2.6405   6.2924   2.4825 0.8941174E-01 3.624279 
1 1 1   17   20   40 o   10.080   1.4496   1.0624   0.2797   0.9237   0.3641   1.2621   0.4368   9.2838   2.0172   10.875   2.0824 -1.591697 2.899246 
1 1 1   17   20   41 f   16.290   0.8401   2.6982   0.2701   2.7497   0.3564   2.6286   0.4140   16.492   1.0806   16.088   1.2867 0.4036846 1.680218 
1 1 1   17   20   42 o   7.3697   1.5577   0.5558   0.2415   0.4623   0.3040   0.7158   0.3976   6.6346   2.0691   8.1047   2.3290 -1.470057 3.115402 
1 1 1   17   20   43 o   4.8195   1.4198   0.0705   0.2292   0.1518   0.3154  -0.0206   0.3337   5.0851   2.0391   4.5538   1.9763 0.5313201 2.839666 
1 1 1   17   20   44 o   11.952   0.9075   1.4017   0.2099   1.2361   0.2602   1.7103   0.3552   11.005   1.1822   12.898   1.3771 -1.893036 1.814956 
1 1 1   17   20   45 o   8.1790   1.1784   0.7645   0.1844   0.9475   0.2393   0.4974   0.2892   9.6064   1.2456   6.7515   2.0008 2.854894 2.356843 
1 1 1   17   20   46 o   12.699   0.7980   1.6705   0.1837   1.6958   0.2190   1.6105   0.3373   12.931   0.8470   12.468   1.3527 0.4631672 1.595976 
1 1 1   17   20   47 o   6.6284   1.3074   0.4632   0.1741   0.3882   0.2157   0.6033   0.2949   5.9469   1.7173   7.3098   1.9717 -1.362946 2.614715 
1 1 1   17   20   48 f   12.688   0.7337   1.8175   0.1620   2.0529   0.1956   1.3036   0.2890   14.230   0.6874   11.146   1.2964 3.084085 1.467384 
1 1 1   17   20   49 o   9.0414   0.9075   0.8880   0.1468   0.9158   0.1784   0.8296   0.2585   9.4267   0.9463   8.6562   1.5488 0.7704782 1.815029 
1 1 1   17   20   50 o   4.7511   1.2126   0.2319   0.1418   0.2495   0.1694   0.1906   0.2592   4.7780   1.5516   4.7242   1.8640 0.5379200E-01 2.425283 
1 1 1   17   20   51 o   10.861   0.6171   1.2489   0.1257   1.3055   0.1555   1.1420   0.2136   11.297   0.6883   10.425   1.0244 0.8720417 1.234217 
1 1 1   17   20   52 o   5.9945   1.0268   0.4256   0.1238   0.5163   0.1673   0.3159   0.1839   6.7957   1.2779   5.1932   1.6075 1.602536 2.053569 
1 1 1   17   20   53 o   4.2335   1.0709   0.1909   0.1154   0.1559   0.1602   0.2287   0.1665   3.9690   1.4901   4.4979   1.5384 -0.5288479 2.141764 
1 1 1   17   20   54 o   4.1317   1.0327   0.1908   0.1068   0.2112   0.1410   0.1635   0.1636   4.2807   1.4158   3.9828   1.5037 0.2978621 2.065323 
1 1 1   17   20   55 o   3.5686   0.8856   0.1168   0.0918   0.2410   0.1235  -0.0367   0.1373   4.4855   1.3008   2.6516   1.2021 1.833905 1.771204 
1 1 1   17   20   56 o   8.4592   0.5698   0.7674   0.0952   0.7873   0.1472   0.7531   0.1248   8.5076   0.8650   8.4108   0.7420 0.9684849E-01 1.139631 
1 1 1   17   20   57 o   6.9329   0.6343   0.5292   0.0870   0.5263   0.1326   0.5313   0.1152   6.8664   0.9653   6.9995   0.8232 -0.1331635 1.268620 
1 1 1   17   20   58 o   4.2351   0.8613   0.2096   0.0767   0.2889   0.1218   0.1575   0.0987   4.8347   1.2505   3.6356   1.1847 1.199148 1.722574 
1 1 1   17   20   59 o   4.4289   0.8507   0.2396   0.0784   0.1930   0.1097   0.2881   0.1120   3.9662   1.2443   4.8915   1.1605 -0.9253006 1.701435 
1 1 1   17   20   60 o   2.3467   0.7136   0.0080   0.0629  -0.0653   0.1036   0.0508   0.0792   2.1331   0.9944   2.5603   1.0238 -0.4271951 1.427253 
1 1 1   17   20   61 o   2.6877   0.7684   0.0432   0.0685  -0.0295   0.1024   0.1020   0.0921   2.2813   1.0356   3.0941   1.1355 -0.8127875 1.536858 
1 1 1   17   20   62 o   3.4141   0.7005   0.1267   0.0591   0.0245   0.0845   0.2247   0.0828   2.4061   1.0178   4.4220   0.9628 -2.015983 1.401028 
1 1 1   17   20   63 o   2.2023   0.6850  -0.0031   0.0585  -0.0145   0.0864   0.0066   0.0796   2.1777   0.9717   2.2269   0.9657 -0.4917526E-01 1.369972 
1 1 1   17   20   64 o   2.5323   0.6996   0.0541   0.0511   0.0553   0.0764   0.0532   0.0687   2.5746   1.0132   2.4899   0.9649 0.8470607E-01 1.399135 
1 1 1   17   20   65 f   2.9206   0.5985   0.0859   0.0438   0.0069   0.0620   0.1649   0.0620   2.0061   0.8608   3.8351   0.8318 -1.828920 1.197051 
1 1 1   17   21    0 o  118.713   0.8976  141.058   3.0130  141.058   3.0130  141.058   3.0130  118.713   1.2694  118.713   1.2694 0.000000 0.000000 
1 1 1   17   21    1 o   46.434   1.1603   21.594   1.0733   21.502   1.4531   21.706   1.5921   46.328   1.5683   46.540   1.7105 -0.2112427 2.320605 
1 1 1   17   21    2 o   93.390   0.9349   87.296   1.7436   86.767   2.3981   87.891   2.5396   93.092   1.2880   93.687   1.3554 -0.5951004 1.869776 
1 1 1   17   21    3 o   48.259   1.1184   23.336   1.0792   23.501   1.5103   23.164   1.5425   48.435   1.5591   48.083   1.6040 0.3515091 2.236887 
1 1 1   17   21    4 f   58.204   1.0032   33.913   1.1675   33.298   1.6278   34.564   1.6753   57.662   1.4115   58.747   1.4258 -1.085278 2.006336 
1 1 1   17   21    5 o   43.353   1.2442   18.724   1.0744   17.622   1.4425   20.096   1.6102   41.932   1.7200   44.774   1.7981 -2.841938 2.488319 
1 1 1   17   21    6 o   91.779   0.9805   84.351   1.7847   84.312   2.3750   84.403   2.7050   91.762   1.2941   91.795   1.4734 -0.3209686E-01 1.961012 
1 1 1   17   21    7 o   67.234   1.0470   45.449   1.3993   47.022   1.8973   43.574   2.0721   68.521   1.3845   65.947   1.5711 2.574677 2.094029 
1 1 1   17   21    8 o  102.655   0.9806  105.513   2.0113  104.909   2.7791  106.178   2.9147  102.349   1.3576  102.960   1.4154 -0.6106873 1.961291 
1 1 1   17   21    9 o   26.635   1.9551   7.1220   1.0402   6.7187   1.4332   7.5712   1.5123   25.839   2.7733   27.430   2.7566 -1.591436 3.910215 
1 1 1   17   21   10 o   49.344   1.1465   24.442   1.1277   24.949   1.5425   23.861   1.6528   49.898   1.5456   48.789   1.6938 1.109074 2.293025 
1 1 1   17   21   11 o   10.097   2.8002   0.6023   0.8204   0.5006   1.0985   0.7307   1.2337   9.6276   3.8250   10.566   4.0908 -0.9387321 5.600418 
1 1 1   17   21   12 o   77.853   0.8309   60.659   1.2919   60.189   1.7756   61.188   1.8831   77.536   1.1450   78.171   1.2045 -0.6357803 1.661886 
1 1 1   17   21   13 f  112.021   0.8420  125.563   1.8848  123.590   2.6035  127.735   2.7322  111.099   1.1717  112.942   1.2095 -1.842613 1.684008 
1 1 1   17   21   14 o   80.648   0.7788   65.135   1.2558   65.908   1.7611   64.335   1.7911   81.137   1.0853   80.160   1.1172 0.9769745 1.557560 
1 1 1   17   21   15 o   87.160   0.7781   76.061   1.3563   76.416   1.9259   75.713   1.9105   87.361   1.1023   86.959   1.0985 0.4023209 1.556178 
1 1 1   17   21   16 f   84.627   0.7554   71.675   1.2781   70.729   1.7779   72.687   1.8385   84.050   1.0577   85.203   1.0789 -1.153358 1.510865 
1 1 1   17   21   17 o   58.147   0.8193   33.905   0.9516   35.353   1.3337   32.402   1.3580   59.417   1.1224   56.878   1.1938 2.539227 1.638570 
1 1 1   17   21   18 o   52.983   0.8383   28.189   0.8853   29.147   1.2160   27.107   1.2914   53.948   1.1270   52.018   1.2413 1.930359 1.676626 
1 1 1   17   21   19 o   42.914   0.9352   18.530   0.7978   19.240   1.0831   17.688   1.1796   43.822   1.2358   42.006   1.4040 1.815948 1.870393 
1 1 1   17   21   20 o   75.943   0.7292   57.751   1.1071   57.724   1.5451   57.780   1.5871   75.925   1.0175   75.960   1.0447 -0.3418732E-01 1.458367 
1 1 1   17   21   21 o   99.355   0.7313   98.853   1.4530   98.236   2.0399   99.488   2.0702   99.041   1.0298   99.669   1.0386 -0.6281586 1.462576 
1 1 1   17   21   22 o   47.543   0.8338   22.712   0.7907   24.113   1.1039   21.236   1.1332   49.058   1.1251   46.029   1.2310 3.028706 1.667651 
1 1 1   17   21   23 o   51.086   0.7638   26.129   0.7778   25.927   1.0552   26.369   1.1509   50.874   1.0370   51.298   1.1218 -0.4239731 1.527677 
1 1 1   17   21   24 o   42.927   0.8147   18.463   0.6957   18.408   0.9363   18.530   1.0397   42.860   1.0922   42.993   1.2092 -0.1323471 1.629429 
1 1 1   17   21   25 o   37.967   0.8538   14.441   0.6446   14.335   0.8648   14.573   0.9668   37.816   1.1434   38.119   1.2682 -0.3027420 1.707540 
1 1 1   17   21   26 o   27.638   1.0641   7.7132   0.5824   7.9908   0.7796   7.3626   0.8761   28.214   1.3816   27.063   1.6186 1.151085 2.128113 
1 1 1   17   21   27 o   56.149   0.6636   31.612   0.7437   31.938   1.0222   31.244   1.0840   56.462   0.9052   55.837   0.9707 0.6247711 1.327272 
1 1 1   17   21   28 o   22.769   1.2021   5.2830   0.5351   5.5425   0.6975   4.9118   0.8341   23.476   1.4855   22.062   1.8903 1.414310 2.404220 
1 1 1   17   21   29 o   22.285   1.1330   5.0363   0.4985   5.2431   0.6626   4.7665   0.7567   22.830   1.4512   21.740   1.7403 1.090458 2.265938 
1 1 1   17   21   30 o   43.702   0.6654   19.212   0.5796   20.192   0.8008   18.135   0.8398   44.882   0.8922   42.523   0.9875 2.359375 1.330843 
1 1 1   17   21   31 o   32.147   0.8032   10.336   0.5150   9.8437   0.6976   10.926   0.7634   31.312   1.1140   32.982   1.1573 -1.670607 1.606315 
1 1 1   17   21   32 o   14.768   1.4616   2.1997   0.4298   2.0459   0.5762   2.3925   0.6454   14.194   2.0298   15.341   2.1035 -1.146820 2.923158 
1 1 1   17   21   33 o   17.660   1.1973   3.1456   0.4212   3.0218   0.5669   3.2982   0.6294   17.280   1.6404   18.039   1.7445 -0.7590084 2.394671 
1 1 1   17   21   34 o   9.5193   1.8418   1.0158   0.3836   1.3520   0.4876   0.4699   0.6213   11.303   2.2363   7.7351   2.9272 3.568355 3.683645 
1 1 1   17   21   35 o   36.778   0.6599   13.617   0.4843   14.054   0.6692   13.137   0.7017   37.406   0.8944   36.151   0.9706 1.255333 1.319855 
1 1 1   17   21   36 o   31.719   0.6814   10.123   0.4320   10.158   0.6004   10.085   0.6220   31.780   0.9446   31.659   0.9823 0.1216125 1.362796 
1 1 1   17   21   37 o   32.049   0.6290   10.375   0.4008   9.8566   0.5907   10.818   0.5457   31.292   0.9439   32.807   0.8317 -1.514286 1.258030 
1 1 1   17   21   38 o   21.426   0.8166   4.6715   0.3450   4.4445   0.5268   4.8420   0.4565   20.945   1.2576   21.906   1.0420 -0.9608974 1.633136 
1 1 1   17   21   39 o   28.160   0.5362   7.9691   0.2977   7.9545   0.3896   7.9896   0.4615   28.141   0.6923   28.178   0.8189 -0.3705788E-01 1.072302 
1 1 1   17   21   40 o   11.635   1.1082   1.3717   0.2513   1.3116   0.3182   1.4713   0.4095   11.331   1.4041   11.939   1.7150 -0.6080294 2.216445 
1 1 1   17   21   41 o   34.479   0.4776   12.001   0.3150   12.108   0.3929   11.809   0.5269   34.725   0.5658   34.234   0.7695 0.4917145 0.9551044 
1 1 1   17   21   42 o   20.228   0.5735   4.1438   0.2311   4.3147   0.3170   3.9500   0.3375   20.685   0.7662   19.771   0.8535 0.9135227 1.146982 
1 1 1   17   21   43 o   16.224   0.6469   2.6449   0.2049   2.5635   0.2610   2.7758   0.3309   15.923   0.8195   16.525   1.0012 -0.6015816 1.293830 
1 1 1   17   21   44 o   6.6658   1.2866   0.5067   0.1864   0.6692   0.2423   0.2716   0.2915   7.8664   1.5960   5.4652   2.0185 2.401180 2.573246 
1 1 1   17   21   45 o   16.621   0.5977   2.8096   0.1793   2.8155   0.2124   2.7950   0.3348   16.706   0.6356   16.535   1.0123 0.1715508 1.195364 
1 1 1   17   21   46 o   16.042   0.4885   2.5979   0.1508   2.5740   0.1887   2.6401   0.2508   15.968   0.5909   16.117   0.7781 -0.1484327 0.9770322 
1 1 1   17   21   47 o   5.0310   1.1575   0.2643   0.1487   0.4103   0.1935   0.0539   0.2323   6.0543   1.5813   4.0078   1.6909 2.046453 2.315084 
1 1 1   17   21   48 o   26.946   0.2848   7.3706   0.1489   7.5921   0.1906   7.0233   0.2386   27.492   0.3466   26.400   0.4519 1.091385 0.5695087 
1 1 1   17   21   49 o   3.2012   1.0106  -0.0475   0.1311  -0.0821   0.1747  -0.0028   0.1985   2.9434   1.3406   3.4590   1.5126 -0.5155129 2.021204 
1 1 1   17   21   50 o   19.322   0.3196   3.8747   0.1135   4.0485   0.1377   3.5062   0.2004   20.059   0.3431   18.585   0.5392 1.474630 0.6391325 
1 1 1   17   21   51 o   8.8485   0.6529   0.8284   0.1095   0.8418   0.1359   0.8035   0.1851   9.0231   0.7531   8.6739   1.0668 0.3492508 1.305856 
1 1 1   17   21   52 o   11.442   0.4279   1.3937   0.0873   1.4665   0.1040   1.2208   0.1603   12.034   0.4323   10.850   0.7387 1.183991 0.8558806 
1 1 1   17   21   53 o   7.3214   0.6464   0.5915   0.0889   0.6400   0.1116   0.5074   0.1469   7.8383   0.7119   6.8045   1.0792 1.033757 1.292898 
1 1 1   17   21   54 o   8.2889   0.4938   0.7540   0.0775   0.8756   0.1009   0.5794   0.1210   9.2167   0.5476   7.3611   0.8219 1.855586 0.9876238 
1 1 1   17   21   55 o   9.2566   0.4864   0.9184   0.0867   0.8607   0.1402   0.9542   0.1103   8.9412   0.7838   9.5720   0.5762 -0.6307688 0.9728034 
1 1 1   17   21   56 o   2.7712   0.7848   0.0312   0.0761   0.1331   0.1027  -0.0931   0.1134   3.4075   1.2041   2.1350   1.0069 1.272498 1.569559 
1 1 1   17   21   57 o   4.4710   0.7986   0.2245   0.0730   0.3512   0.1163   0.1420   0.0938   5.4611   1.1033   3.4809   1.1548 1.980178 1.597113 
1 1 1   17   21   58 o   2.9121   0.7843   0.0804   0.0627   0.1043   0.0968   0.0631   0.0824   3.1341   1.1619   2.6900   1.0538 0.4440370 1.568616 
1 1 1   17   21   59 f   2.9383   0.7678   0.0853   0.0604   0.1182   0.0891   0.0574   0.0820   3.2373   1.1240   2.6393   1.0463 0.5979705 1.535600 
1 1 1   17   21   60 o   2.5892   0.6856   0.0556   0.0529  -0.0145   0.0824   0.1046   0.0689   2.1278   0.9490   3.0506   0.9897 -0.9228241 1.371170 
1 1 1   17   21   61 o   2.3641   0.6910   0.0275   0.0540  -0.0008   0.0756   0.0572   0.0773   2.1294   0.9323   2.5987   1.0201 -0.4692698 1.381996 
1 1 1   17   21   62 o   2.1871   0.6599   0.0121   0.0511   0.0278   0.0734  -0.0027   0.0712   2.3138   0.9619   2.0605   0.9036 0.2532189 1.319700 
1 1 1   17   21   63 o   2.8104   0.6815   0.0851   0.0462   0.0861   0.0647   0.0840   0.0662   2.8200   0.9587   2.8008   0.9687 0.1918864E-01 1.362902 
1 1 1   17   21   64 o   2.7239   0.6332   0.0795   0.0402   0.0970   0.0586   0.0640   0.0553   2.9413   0.9067   2.5065   0.8842 0.4347820 1.266454 
1 1 1   17   22    0 o   60.363   0.9031   36.513   1.5403   36.513   1.5403   36.513   1.5403   60.363   1.2772   60.363   1.2772 0.000000 0.000000 
1 1 1   17   22    1 o   87.686   0.8102   76.985   1.4209   77.462   2.0064   76.504   2.0126   87.960   1.1405   87.413   1.1512 0.5467682 1.620485 
1 1 1   17   22    2 o   18.106   2.6325   3.4039   0.9207   2.8408   1.2443   4.0852   1.3687   16.418   3.8516   19.793   3.5897 -3.375048 5.265095 
1 1 1   17   22    3 o   94.248   0.9243   89.261   1.7338   92.425   2.3638   85.577   2.5508   96.070   1.2303   92.425   1.3799 3.644501 1.848690 
1 1 1   17   22    4 o   63.911   0.9225   40.958   1.1766   41.682   1.6194   40.149   1.7124   64.514   1.2551   63.308   1.3524 1.205437 1.845087 
1 1 1   17   22    5 o  105.390   0.9272  111.182   1.9312  110.789   2.5413  111.718   2.9712  105.183   1.2080  105.596   1.4069 -0.4137268 1.854340 
1 1 1   17   22    6 o   59.934   0.9660   35.860   1.1446   35.177   1.5022   36.807   1.7675   59.263   1.2674   60.606   1.4582 -1.342228 1.932008 
1 1 1   17   22    7 o   55.532   0.8857   30.915   0.9817   31.365   1.3510   30.411   1.4288   55.963   1.2071   55.100   1.2965 0.8631783 1.771453 
1 1 1   17   22    8 o   41.575   1.0358   17.292   0.8598   16.803   1.1769   17.852   1.2593   40.948   1.4371   42.203   1.4920 -1.255577 2.071500 
1 1 1   17   22    9 o   39.568   1.0336   15.693   0.8174   15.747   1.1356   15.636   1.1774   39.639   1.4324   39.497   1.4906 0.1425514 2.067234 
1 1 1   17   22   10 o   44.648   0.9471   19.969   0.8454   19.837   1.1773   20.109   1.2146   44.496   1.3229   44.799   1.3556 -0.3025970 1.894165 
1 1 1   17   22   11 o   54.452   0.8300   29.701   0.9037   30.281   1.2742   29.115   1.2818   54.987   1.1586   53.916   1.1887 1.071754 1.659968 
1 1 1   17   22   12 o   54.219   0.8226   29.439   0.8916   29.321   1.2427   29.563   1.2800   54.109   1.1484   54.329   1.1780 -0.2206764 1.645119 
1 1 1   17   22   13 o   30.554   1.2096   9.3465   0.7375   8.5078   1.0194   10.268   1.0684   29.116   1.7506   31.992   1.6698 -2.875408 2.419270 
1 1 1   17   22   14 o   12.738   2.4147   1.5590   0.6855   0.5930   0.9211   2.7585   1.0264   9.2553   3.5461   16.221   3.2785 -6.966191 4.829417 
1 1 1   17   22   15 o   48.363   0.8586   23.418   0.8300   24.516   1.1890   22.374   1.1593   49.469   1.2018   47.257   1.2266 2.212612 1.717196 
1 1 1   17   22   16 o   58.885   0.7474   34.747   0.8796   36.053   1.2400   33.424   1.2481   60.002   1.0333   57.769   1.0802 2.233685 1.494846 
1 1 1   17   22   17 o   64.848   0.7180   42.096   0.9297   41.806   1.2780   42.424   1.3551   64.613   0.9890   65.084   1.0410 -0.4710007 1.435910 
1 1 1   17   22   18 o   80.037   0.6792   64.124   1.0867   63.381   1.5107   64.921   1.5643   79.558   0.9495   80.516   0.9714 -0.9579468 1.358359 
1 1 1   17   22   19 f   47.088   0.8087   22.305   0.7584   23.471   1.0442   21.003   1.1034   48.401   1.0787   45.776   1.2053 2.625362 1.617494 
1 1 1   17   22   20 o   46.215   0.7823   21.443   0.7215   22.231   1.0004   20.589   1.0417   47.105   1.0619   45.324   1.1492 1.780849 1.564652 
1 1 1   17   22   21 o   40.416   0.8247   16.418   0.6648   17.401   0.9273   15.378   0.9536   41.669   1.1127   39.163   1.2175 2.505749 1.649351 
1 1 1   17   22   22 o   78.407   0.6410   61.571   1.0050   61.609   1.4137   61.532   1.4291   78.432   0.9012   78.381   0.9117 0.5084229E-01 1.281905 
1 1 1   17   22   23 o   8.0554   2.2491   0.3582   0.5360   0.2170   0.7225   0.5312   0.7995   7.4707   3.0506   8.6401   3.3056 -1.169474 4.498138 
1 1 1   17   22   24 o   19.257   1.4514   3.7379   0.5584   3.5037   0.7739   3.9921   0.8064   18.626   2.0775   19.887   2.0274 -1.260477 2.902852 
1 1 1   17   22   25 o   48.332   0.6733   23.423   0.6503   23.692   0.9046   23.136   0.9354   48.621   0.9303   48.042   0.9735 0.5796432 1.346507 
1 1 1   17   22   26 o   46.985   0.6601   22.155   0.6189   22.544   0.8510   21.719   0.9016   47.427   0.8972   46.543   0.9686 0.8840904 1.320263 
1 1 1   17   22   27 o   10.605   2.1041   1.1889   0.4638   1.2307   0.6302   1.1394   0.6851   10.773   2.8716   10.437   3.0761 0.3358908 4.208138 
1 1 1   17   22   28 o   34.666   0.7271   12.077   0.5012   12.245   0.6761   11.871   0.7468   34.942   0.9674   34.391   1.0858 0.5510292 1.454255 
1 1 1   17   22   29 o   25.116   0.9025   6.3837   0.4495   6.7156   0.6079   5.9832   0.6678   25.852   1.1757   24.381   1.3695 1.471191 1.804924 
1 1 1   17   22   30 o   38.552   0.6309   14.914   0.4845   14.943   0.6574   14.880   0.7170   38.598   0.8516   38.506   0.9310 0.9207916E-01 1.261703 
1 1 1   17   22   31 o   31.348   0.6776   9.8941   0.4232   10.186   0.5785   9.5586   0.6206   31.853   0.9080   30.844   1.0061 1.009535 1.355254 
1 1 1   17   22   32 o   12.811   1.4006   1.6712   0.3571   1.6429   0.4799   1.7062   0.5345   12.702   1.8890   12.921   2.0684 -0.2190866 2.801177 
1 1 1   17   22   33 o   35.212   0.5757   12.422   0.4037   12.197   0.5442   12.698   0.6020   34.863   0.7805   35.561   0.8465 -0.6974907 1.151372 
1 1 1   17   22   34 o   14.817   1.1352   2.2364   0.3349   2.2717   0.4549   2.1947   0.4948   14.957   1.5207   14.676   1.6858 0.2809696 2.270327 
1 1 1   17   22   35 o   27.885   0.6449   7.8497   0.3584   8.3732   0.4994   7.2936   0.5147   28.855   0.8654   26.914   0.9562 1.941235 1.289704 
1 1 1   17   22   36 o   35.310   0.5355   12.524   0.3777   12.456   0.5207   12.600   0.5488   35.212   0.7394   35.407   0.7750 -0.1952972 1.071081 
1 1 1   17   22   37 o   14.192   1.2837   2.0616   0.3543   2.1393   0.5763   2.0144   0.4492   14.358   2.0070   14.026   1.6012 0.3322039 2.567438 
1 1 1   17   22   38 o   6.7674   1.6755   0.4370   0.2816   0.3397   0.3881   0.5451   0.4093   6.2655   2.3262   7.2693   2.4121 -1.003771 3.350990 
1 1 1   17   22   39 o   6.4184   1.6013   0.3686   0.2677   0.1578   0.3744   0.5892   0.3829   5.4292   2.2030   7.4076   2.3246 -1.978402 3.202678 
1 1 1   17   22   40 o   11.970   1.1186   1.4762   0.2669   1.3934   0.3597   1.5775   0.3980   11.607   1.5496   12.333   1.6136 -0.7259264 2.237155 
1 1 1   17   22   41 o   10.244   1.1529   1.1547   0.2203   1.4065   0.2967   0.8450   0.3290   11.709   1.2668   8.7782   1.9266 2.930737 2.305837 
1 1 1   17   22   42 o   15.215   0.6876   2.4344   0.1999   2.6877   0.2566   2.0435   0.3187   16.301   0.7869   14.130   1.1279 2.171267 1.375266 
1 1 1   17   22   43 o   18.123   0.5118   3.3136   0.1825   3.2821   0.2375   3.3591   0.2854   18.035   0.6583   18.211   0.7837 -0.1760254 1.023512 
1 1 1   17   22   44 o   12.498   0.7348   1.6110   0.1747   1.6247   0.2168   1.5856   0.2951   12.628   0.8582   12.369   1.1929 0.2588472 1.469569 
1 1 1   17   22   45 o   16.355   0.5151   2.7623   0.1645   2.9620   0.2158   2.4851   0.2542   17.106   0.6306   15.605   0.8145 1.500720 1.030138 
1 1 1   17   22   46 o   12.174   0.6023   1.5244   0.1457   1.5621   0.1970   1.4788   0.2166   12.360   0.7968   11.988   0.9036 0.3715525 1.204684 
1 1 1   17   22   47 o   12.257   0.5376   1.5472   0.1289   1.5817   0.1672   1.4966   0.2026   12.459   0.6710   12.056   0.8401 0.4029760 1.075183 
1 1 1   17   22   48 o   4.1197   1.0857   0.1603   0.1185   0.1438   0.1554   0.1832   0.1832   3.9279   1.4694   4.3114   1.5988 -0.3835618 2.171488 
1 1 1   17   22   49 o   6.3368   0.8699   0.4427   0.1053   0.4440   0.1348   0.4408   0.1686   6.4677   1.0422   6.2059   1.3930 0.2617812 1.739724 
1 1 1   17   22   50 o   4.2352   0.9799   0.2029   0.0994   0.2575   0.1292   0.1236   0.1556   4.7366   1.3171   3.7338   1.4513 1.002787 1.959829 
1 1 1   17   22   51 o   6.0893   0.7869   0.4282   0.0895   0.4889   0.1153   0.3367   0.1417   6.8133   0.8465   5.3653   1.3267 1.448060 1.573748 
1 1 1   17   22   52 o   4.7724   0.8729   0.2737   0.0841   0.3013   0.1093   0.2337   0.1316   5.1341   1.0966   4.4107   1.3583 0.7233820 1.745709 
1 1 1   17   22   53 o   2.9862   0.8782   0.0561   0.0856   0.0325   0.1110   0.0907   0.1342   2.7253   1.1602   3.2471   1.3186 -0.5217552 1.756339 
1 1 1   17   22   54 o   4.4849   0.8504   0.2469   0.0778   0.2567   0.1039   0.2343   0.1174   4.6305   1.1299   4.3393   1.2713 0.2911401 1.700856 
1 1 1   17   22   55 o   8.6652   0.4055   0.7923   0.0645   0.8104   0.0779   0.7527   0.1151   8.8963   0.4379   8.4340   0.6826 0.4623613 0.8110254 
1 1 1   17   22   56 o   5.4212   0.5765   0.3255   0.0597   0.3501   0.0793   0.2933   0.0906   5.7484   0.6900   5.0941   0.9237 0.6543345 1.153017 
1 1 1   17   22   57 o   6.9485   0.3437   0.4663   0.0458   0.3971   0.0558   0.6087   0.0800   6.2240   0.4480   7.6731   0.5214 -1.449141 0.6874511 
1 1 1   17   22   58 o   8.1855   0.2704   0.7220   0.0372   0.7614   0.0431   0.6066   0.0738   8.6925   0.2478   7.6785   0.4806 1.014034 0.5407001 
1 1 1   17   22   59 o   2.2969   0.6850   0.0189   0.0550  -0.0128   0.0825   0.0442   0.0737   2.1398   0.9523   2.4539   0.9850 -0.3140769 1.370065 
1 1 1   17   22   60 o   2.4757   0.7060   0.0409   0.0551   0.0106   0.0801   0.0682   0.0760   2.2600   0.9742   2.6913   1.0220 -0.4313173 1.411942 
1 1 1   17   22   61 o   2.7451   0.6966   0.0733   0.0500   0.1095   0.0727   0.0407   0.0689   3.1137   1.0162   2.3766   0.9531 0.7371905 1.393259 
1 1 1   17   22   62 o   5.1092   0.4031   0.2728   0.0410   0.2518   0.0592   0.2921   0.0568   4.9080   0.6031   5.3103   0.5349 -0.4023404 0.8061745 
1 1 1   17   22   63 o   3.7605   0.5303   0.1568   0.0389   0.1143   0.0556   0.1976   0.0544   3.1808   0.8555   4.3401   0.6269 -1.159248 1.060654 
1 1 1   17   23    0 o   5.2735   2.6388  -1.5364   1.4892  -1.5364   1.4892  -1.5364   1.4892   5.2735   3.7318   5.2735   3.7318 0.000000 0.000000 
1 1 1   17   23    1 o   51.981   1.1991   27.089   1.2461   27.953   1.7919   26.280   1.7340   52.783   1.6975   51.179   1.6940 1.604313 2.398155 
1 1 1   17   23    2 o   68.313   0.9961   46.628   1.3548   45.313   1.8206   48.260   2.0282   67.244   1.3537   69.383   1.4616 -2.139648 1.992198 
1 1 1   17   23    3 o   88.842   0.8329   79.054   1.4796   79.176   2.1182   78.938   2.0676   88.907   1.1913   88.777   1.1645 0.1305084 1.665857 
1 1 1   17   23    4 o   97.924   0.8079   96.018   1.5818   95.176   2.2088   96.905   2.2663   97.485   1.1329   98.363   1.1520 -0.8787460 1.615723 
1 1 1   17   23    5 o  112.619   0.8307  126.963   1.8699  124.868   2.5943  129.229   2.6978  111.655   1.1617  113.584   1.1876 -1.929031 1.661312 
1 1 1   17   23    6 o   53.198   0.8706   28.355   0.9260   27.487   1.3067   29.230   1.3125   52.379   1.2474   54.016   1.2149 -1.637299 1.741218 
1 1 1   17   23    7 o   21.058   1.7787   4.4638   0.7487   4.6503   1.0793   4.2908   1.0395   21.482   2.5120   20.634   2.5188 0.8475838 3.557308 
1 1 1   17   23    8 o   78.102   0.8517   61.005   1.3245   62.196   1.9763   60.034   1.7847   78.787   1.2542   77.417   1.1526 1.369446 1.703379 
1 1 1   17   23    9 o   59.985   0.7906   36.007   0.9475   36.757   1.3758   35.330   1.3069   60.577   1.1355   59.393   1.1002 1.183834 1.581115 
1 1 1   17   23   10 o   66.156   0.7687   43.869   1.0146   43.325   1.4829   44.348   1.3913   65.766   1.1274   66.546   1.0454 -0.7802429 1.537461 
1 1 1   17   23   11 o   16.883   2.1244   2.9301   0.7022   3.1156   1.0039   2.7523   0.9826   17.552   2.8600   16.214   3.1421 1.337149 4.248778 
1 1 1   17   23   12 o   28.950   1.2694   8.3733   0.7329   9.1047   1.0867   7.7632   0.9925   30.102   1.8051   27.798   1.7853 2.304483 2.538793 
1 1 1   17   23   13 o   51.860   0.8146   26.928   0.8425   27.215   1.2421   26.684   1.1466   52.112   1.1918   51.607   1.1109 0.5042801 1.629199 
1 1 1   17   23   14 o   62.125   0.7101   38.643   0.8819   38.225   1.2255   39.091   1.2700   61.778   0.9918   62.471   1.0164 -0.6932297 1.420177 
1 1 1   17   23   15 o   8.0627   2.2897   0.1290   0.6145   0.7673   0.8426  -0.5963   0.8982   9.5023   3.4400   6.6230   3.0229 2.879222 4.579425 
1 1 1   17   23   16 f   42.890   0.8281   18.449   0.7097   18.698   0.9862   18.181   1.0221   43.193   1.1416   42.587   1.2000 0.6060181 1.656265 
1 1 1   17   23   17 o   42.628   0.8087   18.212   0.6889   18.189   0.9552   18.238   0.9946   42.601   1.1211   42.654   1.1658 -0.5391312E-01 1.617422 
1 1 1   17   23   18 o   66.070   0.6566   43.728   0.8674   44.904   1.2284   42.559   1.2251   66.957   0.9173   65.184   0.9397 1.773689 1.313193 
1 1 1   17   23   19 o   43.128   0.7775   18.668   0.6680   18.915   0.9089   18.378   0.9852   43.444   1.0461   42.813   1.1506 0.6308136 1.555001 
1 1 1   17   23   20 o   37.713   0.8127   14.197   0.6106   13.539   0.8217   15.010   0.9126   36.744   1.1181   38.683   1.1796 -1.938927 1.625308 
1 1 1   17   23   21 o   32.229   0.8853   10.416   0.5693   10.285   0.7770   10.569   0.8366   32.013   1.2136   32.445   1.2893 -0.4322205 1.770642 
1 1 1   17   23   22 o   54.742   0.6318   30.038   0.6914   30.332   0.9669   29.730   0.9891   55.018   0.8787   54.466   0.9080 0.5525932 1.263540 
1 1 1   17   23   23 o   67.764   0.6014   46.003   0.8149   47.007   1.1623   45.032   1.1429   68.491   0.8485   67.037   0.8524 1.454330 1.202757 
1 1 1   17   23   24 o   29.369   0.8816   8.6604   0.5177   8.4806   0.7204   8.8524   0.7444   29.055   1.2397   29.683   1.2539 -0.6284428 1.763267 
1 1 1   17   23   25 f   16.362   1.3725   2.6872   0.4439   2.1599   0.6012   3.3192   0.6581   14.599   2.0588   18.125   1.8155 -3.525410 2.744998 
1 1 1   17   23   26 o   41.623   0.6229   17.389   0.5177   17.743   0.7167   17.003   0.7488   42.070   0.8518   41.176   0.9092 0.8933563 1.245882 
1 1 1   17   23   27 o   16.837   1.2668   2.8767   0.4232   2.9192   0.5666   2.8232   0.6364   16.991   1.6673   16.682   1.9076 0.3098087 2.533516 
1 1 1   17   23   28 o   13.368   1.5683   1.9348   0.3928   2.4503   0.5367   1.3404   0.5763   15.548   1.7259   11.188   2.6190 4.359677 3.136567 
1 1 1   17   23   29 o   13.671   1.4389   1.9054   0.3740   1.3795   0.4993   2.5772   0.5643   11.413   2.2681   15.929   1.7714 -4.516630 2.877884 
1 1 1   17   23   30 o   17.640   1.0245   3.1361   0.3603   3.0174   0.4867   3.2800   0.5358   17.277   1.4085   18.002   1.4881 -0.7248631 2.048980 
1 1 1   17   23   31 o   17.151   1.0090   3.0062   0.3412   3.1730   0.4542   2.7900   0.5170   17.723   1.2813   16.579   1.5591 1.144102 2.018076 
1 1 1   17   23   32 o   68.802   0.4893   47.477   0.6730   46.834   0.9362   48.165   0.9682   68.322   0.6851   69.282   0.6987 -0.9595566 0.9785841 
1 1 1   17   23   33 o   37.142   0.5115   13.844   0.3792   13.720   0.5193   13.985   0.5551   36.969   0.7024   37.315   0.7437 -0.3462524 1.022967 
1 1 1   17   23   34 o   19.413   0.7698   3.8206   0.2950   3.8952   0.3894   3.7200   0.4519   19.653   0.9906   19.173   1.1785 0.4804554 1.539533 
1 1 1   17   23   35 o   23.406   0.6254   5.5685   0.2898   5.9847   0.3932   5.0731   0.4290   24.387   0.8061   22.425   0.9566 1.962597 1.250896 
1 1 1   17   23   36 o   22.694   0.6169   5.1834   0.2776   5.1130   0.3684   5.2760   0.4225   22.527   0.8176   22.860   0.9240 -0.3324184 1.233775 
1 1 1   17   23   37 o   16.923   0.7676   2.9444   0.2557   3.1761   0.3420   2.6505   0.3852   17.715   0.9652   16.131   1.1939 1.583328 1.535249 
1 1 1   17   23   38 o   16.294   0.8027   2.6957   0.2611   2.5791   0.3555   2.8323   0.3846   15.918   1.1166   16.671   1.1536 -0.7530460 1.605494 
1 1 1   17   23   39 o   27.783   0.4923   7.8322   0.2716   8.4645   0.3735   7.1224   0.3957   28.997   0.6440   26.569   0.7447 2.427818 0.9845556 
1 1 1   17   23   40 o   19.944   0.5725   4.0528   0.2257   4.2286   0.3011   3.8274   0.3409   20.462   0.7358   19.426   0.8774 1.035524 1.145080 
1 1 1   17   23   41 o   12.568   0.9543   1.6394   0.2398   1.6948   0.3394   1.5841   0.3388   12.787   1.3270   12.348   1.3717 0.4395723 1.908564 
1 1 1   17   23   42 o   5.1816   1.4264   0.2149   0.2145   0.1453   0.3132   0.2764   0.2945   4.9259   2.0095   5.4374   2.0248 -0.5115294 2.852702 
1 1 1   17   23   43 o   9.4412   1.0918   0.9643   0.2009   0.8615   0.2783   1.0762   0.2904   8.8194   1.6392   10.063   1.4427 -1.243732 2.183651 
1 1 1   17   23   44 o   16.438   0.4610   2.7444   0.1498   2.7607   0.1979   2.7225   0.2293   16.514   0.5992   16.362   0.7008 0.1514244 0.9220621 
1 1 1   17   23   45 o   6.5378   1.0713   0.4834   0.1354   0.4880   0.1753   0.4765   0.2134   6.6369   1.3674   6.4387   1.6495 0.1981945 2.142564 
1 1 1   17   23   46 o   4.2230   1.1087   0.1721   0.1243   0.1718   0.1666   0.1724   0.1865   4.1784   1.5280   4.2676   1.6069 -0.8913517E-01 2.217410 
1 1 1   17   23   47 o   7.4792   0.7551   0.5888   0.1123   0.5491   0.1493   0.6407   0.1704   7.2036   1.0362   7.7548   1.0987 -0.5511885 1.510276 
1 1 1   17   23   48 o   9.1531   0.5727   0.8963   0.1008   0.9896   0.1307   0.7592   0.1583   9.8158   0.6655   8.4904   0.9321 1.325365 1.145324 
1 1 1   17   23   49 f   15.072   0.3626   2.3169   0.1091   2.2194   0.1568   2.4083   0.1519   14.754   0.5313   15.389   0.4935 -0.6353521 0.7251388 
1 1 1   17   23   50 o   3.0187   0.8983   0.0430   0.0909   0.0316   0.1179   0.0598   0.1426   2.8375   1.2013   3.1999   1.3359 -0.3623326 1.796569 
1 1 1   17   23   51 o   6.5756   0.6625   0.4876   0.0810   0.5316   0.1043   0.4208   0.1286   7.0967   0.7348   6.0545   1.1026 1.042264 1.325050 
1 1 1   17   23   52 o   4.7022   0.8175   0.2725   0.0774   0.3202   0.1038   0.2129   0.1160   5.2641   1.0228   4.1402   1.2756 1.123948 1.635010 
1 1 1   17   23   53 o   2.5699   0.7791   0.0240   0.0714   0.0161   0.0963   0.0337   0.1063   2.4690   1.0664   2.6707   1.1361 -0.2017369 1.558114 
1 1 1   17   23   54 f   5.0228   0.6597   0.2857   0.0643   0.3151   0.0883   0.2527   0.0937   5.3920   0.8192   4.6537   1.0342 0.7383285 1.319398 
1 1 1   17   23   55 o   3.1704   0.8136   0.0919   0.0678   0.0390   0.0865   0.1762   0.1091   2.5315   1.0475   3.8093   1.2452 -1.277821 1.627246 
1 1 1   17   23   56 o   3.1627   0.7680   0.1123   0.0588   0.1185   0.0800   0.1049   0.0867   3.2242   1.0663   3.1013   1.1056 0.1229672 1.535987 
1 1 1   17   23   57 o   2.1406   0.6610  -0.0199   0.0568  -0.0818   0.0793   0.0453   0.0814   1.7495   0.8322   2.5317   1.0271 -0.7822574 1.321935 
1 1 1   17   23   58 o   4.8449   0.4865   0.2503   0.0467   0.2704   0.0642   0.2275   0.0683   5.0749   0.6321   4.6148   0.7396 0.4600325 0.9729224 
1 1 1   17   23   59 o   5.1628   0.4169   0.2987   0.0395   0.3576   0.0507   0.2072   0.0631   5.9124   0.4285   4.4132   0.7154 1.499217 0.8338886 
1 1 1   17   23   60 o   3.1339   0.7303   0.1112   0.0530   0.1049   0.0797   0.1163   0.0710   3.0778   1.0632   3.1901   1.0014 -0.1122906 1.460536 
1 1 1   17   23   61 f   2.9109   0.6741   0.0939   0.0452   0.0916   0.0653   0.0960   0.0627   2.8869   0.9635   2.9350   0.9431 -0.4810715E-01 1.348223 
1 1 1   17   24    0 o   21.639   2.1016   4.8395   1.2626   4.8395   1.2626   4.8395   1.2626   21.639   2.9721   21.639   2.9721 0.000000 0.000000 
1 1 1   17   24    1 o   70.340   0.8300   49.462   1.1646   51.140   1.7216   48.047   1.5813   71.433   1.2051   69.247   1.1418 2.185806 1.660071 
1 1 1   17   24    2 o   68.528   0.7852   47.076   1.0756   45.669   1.5294   48.453   1.5131   67.512   1.1327   69.545   1.0878 -2.032509 1.570462 
1 1 1   17   24    3 o  108.853   0.7862  118.506   1.7086  115.371   2.3363  122.111   2.5052  107.312   1.0885  110.393   1.1347 -3.081169 1.572375 
1 1 1   17   24    4 o   46.559   1.0747   21.604   0.9912   20.721   1.3030   22.817   1.5271   45.448   1.4335   47.671   1.6016 -2.223953 2.149478 
1 1 1   17   24    5 o   41.404   1.0592   17.190   0.8765   17.562   1.2687   16.849   1.2123   41.831   1.5165   40.976   1.4792 0.8544121 2.118447 
1 1 1   17   24    6 f   17.852   2.2060   3.2875   0.7678   3.6788   1.1018   2.9181   1.0706   19.052   2.8915   16.652   3.3324 2.399942 4.412009 
1 1 1   17   24    7 o   13.670   2.5781   1.9965   0.7333   1.4360   1.0745   2.4851   1.0031   12.010   3.9079   15.330   3.3636 -3.319683 5.156112 
1 1 1   17   24    8 o   48.618   0.8823   23.657   0.8571   24.695   1.2451   22.722   1.1817   49.629   1.2544   47.607   1.2411 2.022060 1.764640 
1 1 1   17   24    9 o   76.204   0.7152   58.139   1.0896   59.351   1.5667   57.003   1.5164   76.972   1.0177   75.436   1.0051 1.536369 1.430381 
1 1 1   17   24   10 o   16.338   2.1105   2.8786   0.6544   1.6949   0.9319   4.0302   0.9192   12.693   3.5395   19.984   2.2998 -7.291115 4.221011 
1 1 1   17   24   11 f   14.715   2.2432   2.2938   0.6411   2.1014   0.9244   2.4720   0.8898   14.082   3.3305   15.347   3.0061 -1.265175 4.486499 
1 1 1   17   24   12 o   33.148   1.0167   11.036   0.6736   10.804   0.9626   11.257   0.9430   32.805   1.4672   33.491   1.4079 -0.6858711 2.033401 
1 1 1   17   24   13 o   42.574   0.8378   18.189   0.7127   17.518   1.0154   18.842   1.0007   41.795   1.2147   43.352   1.1542 -1.557350 1.675590 
1 1 1   17   24   14 o   53.891   0.7201   29.084   0.7754   29.528   1.1243   28.681   1.0708   54.281   1.0356   53.500   1.0008 0.7807236 1.440119 
1 1 1   17   24   15 o   57.176   0.7088   32.743   0.8089   33.074   1.1837   32.452   1.1081   57.444   1.0303   56.908   0.9735 0.5360641 1.417505 
1 1 1   17   24   16 f   59.420   0.6728   35.402   0.7991   34.212   1.1355   36.570   1.1247   58.427   0.9717   60.412   0.9308 -1.984901 1.345631 
1 1 1   17   24   17 o   32.411   0.9862   10.565   0.6387   10.866   0.8933   10.250   0.9136   32.889   1.3580   31.934   1.4304 0.9546642 1.972382 
1 1 1   17   24   18 o   51.083   0.7048   26.161   0.7187   26.219   1.0504   26.110   0.9855   51.132   1.0271   51.034   0.9655 0.9791946E-01 1.409653 
1 1 1   17   24   19 o   40.915   0.7411   16.850   0.6019   17.301   0.8094   16.291   0.9002   41.539   0.9742   40.291   1.1172 1.248642 1.482274 
1 1 1   17   24   20 o   29.806   0.8791   8.9202   0.5230   8.8582   0.7163   8.9909   0.7655   29.699   1.2059   29.912   1.2796 -0.2135181 1.758286 
1 1 1   17   24   21 o   57.003   0.5986   32.562   0.6818   32.492   0.9428   32.639   0.9871   56.942   0.8279   57.065   0.8649 -0.1231232 1.197222 
1 1 1   17   24   22 o   30.688   0.8062   9.4397   0.4937   9.2041   0.6724   9.7153   0.7271   30.277   1.1105   31.100   1.1690 -0.8226681 1.612398 
1 1 1   17   24   23 f   27.762   0.8443   7.7517   0.4677   7.8151   0.6408   7.6794   0.6840   27.888   1.1489   27.635   1.2376 0.2537823 1.688662 
1 1 1   17   24   24 o   23.426   0.9305   5.5231   0.4347   5.4756   0.5917   5.5787   0.6408   23.322   1.2685   23.529   1.3617 -0.2065163 1.861032 
1 1 1   17   24   25 o   28.267   0.7692   8.0415   0.4321   8.1005   0.5807   7.9683   0.6469   28.393   1.0227   28.142   1.1493 0.2503471 1.538432 
1 1 1   17   24   26 o   57.688   0.5296   33.378   0.6110   33.731   0.8586   33.016   0.8696   57.999   0.7401   57.377   0.7578 0.6218910 1.059266 
1 1 1   17   24   27 o   17.913   1.0677   3.2302   0.3798   3.1043   0.5039   3.3959   0.5779   17.521   1.4379   18.305   1.5787 -0.7835999 2.135388 
1 1 1   17   24   28 o   25.373   0.7479   6.5274   0.3765   7.3153   0.5257   5.6972   0.5396   26.969   0.9746   23.776   1.1347 3.193148 1.495813 
1 1 1   17   24   29 o   11.912   1.4105   1.4639   0.3270   1.2616   0.4411   1.7107   0.4873   10.901   2.0983   12.923   1.8854 -2.022398 2.820906 
1 1 1   17   24   30 o   21.841   0.7624   4.8344   0.3311   5.0714   0.4520   4.5598   0.4864   22.434   1.0073   21.249   1.1447 1.185120 1.524786 
1 1 1   17   24   31 o   44.143   0.4781   19.544   0.4214   19.297   0.5778   19.824   0.6158   43.849   0.6589   44.436   0.6929 -0.5866356 0.9561875 
1 1 1   17   24   32 o   25.606   0.6094   6.5500   0.3099   6.2033   0.4101   7.0111   0.4730   24.829   0.8259   26.382   0.8964 -1.552835 1.218864 
1 1 1   17   24   33 o   24.680   0.6036   6.1147   0.2962   5.9458   0.3955   6.3302   0.4469   24.301   0.8137   25.058   0.8917 -0.7561283 1.207170 
1 1 1   17   24   34 o   6.6384   1.5862   0.4469   0.2512   0.5040   0.3348   0.3734   0.3800   6.9069   2.1749   6.3700   2.3097 0.5368972 3.172475 
1 1 1   17   24   35 o   10.524   1.2368   1.2026   0.2467   1.3991   0.3319   0.9599   0.3688   11.671   1.4220   9.3777   2.0241 2.293121 2.473630 
1 1 1   17   24   36 o   7.7050   1.6320   0.6356   0.2682   0.7722   0.4210   0.5422   0.3479   8.3212   2.3981   7.0889   2.2143 1.232364 3.264011 
1 1 1   17   24   37 o   20.747   0.5679   4.3858   0.2322   4.5886   0.3078   4.1178   0.3538   21.329   0.7215   20.164   0.8773 1.165291 1.135890 
1 1 1   17   24   38 o   23.461   0.5068   5.5747   0.2354   5.6889   0.3132   5.4266   0.3567   23.755   0.6593   23.167   0.7699 0.5881481 1.013638 
1 1 1   17   24   39 o   15.623   0.6590   2.5009   0.2028   2.5846   0.2673   2.3875   0.3112   15.960   0.8374   15.286   1.0178 0.6734209 1.318052 
1 1 1   17   24   40 o   8.6054   1.0683   0.7822   0.1787   0.6646   0.2383   0.9332   0.2700   7.7898   1.5846   9.4211   1.4330 -1.631231 2.136508 
1 1 1   17   24   41 o   14.060   0.6053   2.0557   0.1667   2.2537   0.2218   1.7988   0.2526   14.889   0.7448   13.232   0.9545 1.656625 1.210675 
1 1 1   17   24   42 o   5.4073   1.2440   0.3223   0.1537   0.3327   0.2040   0.3087   0.2338   5.4657   1.6931   5.3489   1.8230 0.1168051 2.487910 
1 1 1   17   24   43 o   3.4422   1.0672  -0.0115   0.1402   0.0283   0.1809  -0.0713   0.2220   3.4765   1.4805   3.4079   1.5375 0.6860304E-01 2.134398 
1 1 1   17   24   44 o   7.8151   0.9584   0.6690   0.1452   0.5492   0.1996   0.8035   0.2115   6.9594   1.4787   8.6709   1.2195 -1.711480 1.916727 
1 1 1   17   24   45 o   4.9739   1.1791   0.2824   0.1402   0.3316   0.1887   0.2218   0.2094   5.3291   1.6240   4.6187   1.7098 0.7103415 2.358170 
1 1 1   17   24   46 o   5.0884   1.0760   0.2973   0.1206   0.3889   0.1762   0.2166   0.1653   5.7491   1.5120   4.4276   1.5314 1.321482 2.152060 
1 1 1   17   24   47 o   6.5829   0.8091   0.4923   0.1007   0.5779   0.1348   0.3842   0.1514   7.3997   0.9107   5.7662   1.3376 1.633513 1.618192 
1 1 1   17   24   48 o   2.7623   0.8651  -0.0165   0.0960   0.0199   0.1297  -0.0605   0.1428   2.8866   1.2421   2.6380   1.2045 0.2486031 1.730212 
1 1 1   17   24   49 o   6.0907   0.7075   0.3993   0.0833   0.3368   0.1077   0.4921   0.1313   5.4689   1.0226   6.7124   0.9780 -1.243500 1.414977 
1 1 1   17   24   50 o   7.5360   0.5286   0.6218   0.0767   0.6948   0.1004   0.5196   0.1189   8.1566   0.6156   6.9153   0.8594 1.241284 1.057168 
1 1 1   17   24   51 o   2.7848   0.8156   0.0517   0.0750   0.0767   0.0993   0.0184   0.1144   2.9185   1.1530   2.6512   1.1540 0.2672637 1.631294 
1 1 1   17   24   52 o   3.6885   0.8326   0.1615   0.0710   0.2037   0.1000   0.1186   0.1009   4.1019   1.1649   3.2750   1.1899 0.8269141 1.665183 
1 1 1   17   24   53 o   8.3441   0.3831   0.7218   0.0638   0.7209   0.0927   0.7225   0.0881   8.3316   0.5563   8.3566   0.5269 -0.2501202E-01 0.7662263 
1 1 1   17   24   54 o   2.4817   0.7247   0.0351   0.0586   0.0170   0.0800   0.0560   0.0860   2.3033   0.9827   2.6600   1.0655 -0.3566365 1.449468 
1 1 1   17   24   55 o   2.0592   0.6498  -0.0269   0.0575   0.0241   0.0738  -0.1057   0.0918   2.2885   0.9588   1.8299   0.8773 0.4586275 1.299555 
1 1 1   17   24   56 o   2.2217   0.6693   0.0138   0.0525  -0.0013   0.0737   0.0295   0.0747   2.1022   0.9205   2.3413   0.9717 -0.2390590 1.338503 
1 1 1   17   24   57 o   4.8058   0.4751   0.2450   0.0454   0.2703   0.0637   0.2188   0.0647   5.0761   0.6275   4.5355   0.7135 0.5405369 0.9501441 
1 1 1   17   24   58 o   2.7515   0.6447   0.0730   0.0506   0.1400   0.0642  -0.0373   0.0824   3.5009   0.9089   2.0021   0.9145 1.498792 1.289315 
1 1 1   17   24   59 o   3.4338   0.7081   0.1377   0.0521   0.1560   0.0705   0.1155   0.0775   3.6797   0.9509   3.1878   1.0496 0.4919345 1.416267 
1 1 1   17   24   60 o   1.9198   0.6100  -0.0200   0.0489  -0.0155   0.0701  -0.0243   0.0683   1.9598   0.8748   1.8797   0.8503 0.8003902E-01 1.219926 
1 1 1   17   25    0 o   91.859   0.6939   84.488   1.8025   84.488   1.8025   84.488   1.8025   91.859   0.9814   91.859   0.9814 0.000000 0.000000 
1 1 1   17   25    1 o   37.335   1.0037   13.950   0.7483   13.141   1.0251   14.871   1.0948   36.181   1.4166   38.488   1.4223 -2.307213 2.007416 
1 1 1   17   25    2 o   15.042   2.1847   2.4249   0.6479   1.4474   0.9238   3.3709   0.9088   11.834   3.5906   18.250   2.4899 -6.416452 4.369402 
1 1 1   17   25    3 o   65.374   0.7537   42.776   0.9781   42.378   1.3026   43.290   1.4808   65.034   1.0015   65.714   1.1267 -0.6791840 1.507473 
1 1 1   17   25    4 o   13.102   2.4850   1.8231   0.6729   1.4530   0.9627   2.1766   0.9409   11.888   3.6771   14.316   3.3435 -2.428467 4.969900 
1 1 1   17   25    5 o   26.469   1.3766   7.0299   0.7268   6.3581   0.9948   7.7987   1.0643   25.115   1.9806   27.823   1.9126 -2.707521 2.753279 
1 1 1   17   25    6 o   15.078   2.2278   2.4209   0.6634   1.6233   0.9483   3.1851   0.9282   12.435   3.6045   17.721   2.6191 -5.285392 4.455539 
1 1 1   17   25    7 o   32.831   1.0919   10.769   0.7145   10.047   0.9634   11.651   1.0653   31.618   1.5234   34.044   1.5646 -2.425457 2.183730 
1 1 1   17   25    8 o   33.360   1.0297   11.163   0.6864   11.860   0.9918   10.522   0.9508   34.359   1.4433   32.360   1.4691 1.998802 2.059494 
1 1 1   17   25    9 o   43.035   0.9056   18.563   0.7789   19.330   1.1287   17.866   1.0761   43.882   1.2861   42.188   1.2754 1.693886 1.811278 
1 1 1   17   25   10 o   36.143   1.0073   13.099   0.7273   13.796   1.0579   12.475   1.0016   37.052   1.4275   35.234   1.4214 1.818897 2.014516 
1 1 1   17   25   11 o   12.507   2.4306   1.6467   0.6323   1.9928   0.9186   1.3350   0.8716   13.656   3.3776   11.358   3.4960 2.297997 4.861152 
1 1 1   17   25   12 o   8.7219   2.3463   0.4194   0.6115  -0.2309   0.8772   1.0340   0.8528   7.1296   3.1465   10.314   3.4815 -3.184632 4.692678 
1 1 1   17   25   13 o   53.671   0.7355   28.920   0.7883   28.330   1.1404   29.459   1.0909   53.141   1.0730   54.201   1.0063 -1.059685 1.471068 
1 1 1   17   25   14 o   14.673   1.9682   2.2558   0.5629   1.9735   0.8093   2.5202   0.7834   13.610   3.0494   15.737   2.4892 -2.126893 3.936384 
1 1 1   17   25   15 f   26.781   1.0569   7.2158   0.5656   7.3002   0.8197   7.1391   0.7814   26.927   1.5220   26.635   1.4668 0.2924824 2.113796 
1 1 1   17   25   16 o   15.473   1.7322   2.4775   0.5225   2.2523   0.7415   2.6996   0.7363   14.642   2.6276   16.304   2.2579 -1.662795 3.464434 
1 1 1   17   25   17 o   36.764   0.7811   13.571   0.5740   13.488   0.8246   13.649   0.7995   36.652   1.1248   36.876   1.0840 -0.2234650 1.562154 
1 1 1   17   25   18 o   26.213   1.0018   6.9163   0.5251   6.7333   0.7374   7.1046   0.7479   25.860   1.4258   26.566   1.4077 -0.7057209 2.003610 
1 1 1   17   25   19 o   29.256   0.9697   8.6207   0.5671   8.5396   0.8122   8.6979   0.7922   29.118   1.3947   29.394   1.3476 -0.2756290 1.939370 
1 1 1   17   25   20 o   61.071   0.5809   37.405   0.7090   37.250   1.0198   37.550   0.9864   60.945   0.8367   61.196   0.8059 -0.2513046 1.161701 
1 1 1   17   25   21 o   32.575   0.7681   10.674   0.4990   10.579   0.7318   10.757   0.6823   32.432   1.1283   32.718   1.0426 -0.2859116 1.536271 
1 1 1   17   25   22 o   33.710   0.6692   11.323   0.4491   10.491   0.6012   12.375   0.6756   32.321   0.9300   35.099   0.9625 -2.777897 1.338364 
1 1 1   17   25   23 o   32.875   0.6723   10.851   0.4418   10.612   0.6138   11.108   0.6365   32.501   0.9444   33.250   0.9571 -0.7491951 1.344571 
1 1 1   17   25   24 o   12.768   1.4495   1.6986   0.3599   1.7825   0.4925   1.6026   0.5271   13.223   1.8621   12.312   2.2220 0.9104280 2.899087 
1 1 1   17   25   25 o   12.497   1.4653   1.6935   0.3436   2.0550   0.4625   1.2487   0.5131   14.219   1.6265   10.775   2.4379 3.443970 2.930630 
1 1 1   17   25   26 o   21.170   0.8313   4.5604   0.3489   4.9119   0.4761   4.1523   0.5129   22.074   1.0784   20.265   1.2655 1.808964 1.662663 
1 1 1   17   25   27 o   11.416   1.4652   1.4272   0.3163   1.7054   0.4203   1.0637   0.4804   12.930   1.6251   9.9018   2.4386 3.028514 2.930492 
1 1 1   17   25   28 o   35.318   0.5323   12.523   0.3748   12.422   0.5093   12.642   0.5535   35.169   0.7240   35.467   0.7803 -0.2984390 1.064507 
1 1 1   17   25   29 o   19.018   0.7982   3.6352   0.3015   3.4771   0.3998   3.8435   0.4590   18.551   1.0775   19.484   1.1778 -0.9335880 1.596319 
1 1 1   17   25   30 o   7.1056   1.6782   0.5103   0.2781   0.4945   0.3678   0.5313   0.4249   6.9529   2.2863   7.2584   2.4574 -0.3054256 3.356494 
1 1 1   17   25   31 o   23.628   0.6950   5.6347   0.3270   5.7404   0.4877   5.5484   0.4407   23.818   1.0239   23.438   0.9401 0.3800163 1.389978 
1 1 1   17   25   32 o   25.214   0.5754   6.4069   0.2887   6.3647   0.3888   6.4587   0.4311   25.132   0.7736   25.296   0.8521 -0.1641502 1.150828 
1 1 1   17   25   33 o   25.618   0.5470   6.6338   0.2794   6.8747   0.3850   6.3657   0.4061   26.120   0.7370   25.115   0.8086 1.005041 1.094059 
1 1 1   17   25   34 o   17.347   0.7396   3.0898   0.2532   3.2937   0.3395   2.8339   0.3803   18.026   0.9416   16.668   1.1407 1.357851 1.479161 
1 1 1   17   25   35 o   22.016   0.6939   4.9183   0.2955   4.9678   0.4843   4.8890   0.3730   22.058   1.0979   21.973   0.8488 0.8450699E-01 1.387772 
1 1 1   17   25   36 o   7.8832   1.3195   0.6785   0.2046   0.5812   0.2742   0.8007   0.3073   7.2455   1.8772   8.5210   1.8549 -1.275475 2.639072 
1 1 1   17   25   37 o   6.8094   1.2823   0.5010   0.1786   0.3933   0.2368   0.6431   0.2719   6.0075   1.8169   7.6112   1.8099 -1.603646 2.564544 
1 1 1   17   25   38 o   6.4092   1.3040   0.4718   0.1797   0.5550   0.2307   0.3436   0.2864   7.0713   1.6584   5.7470   2.0129 1.324348 2.608060 
1 1 1   17   25   39 o   11.917   0.7084   1.4685   0.1681   1.6030   0.2363   1.3305   0.2393   12.491   0.9458   11.343   1.0549 1.148145 1.416823 
1 1 1   17   25   40 o   5.8377   1.2006   0.3879   0.1493   0.4287   0.2008   0.3374   0.2233   6.1626   1.6112   5.5128   1.7804 0.6497574 2.401257 
1 1 1   17   25   41 f   4.7432   1.1624   0.2378   0.1375   0.2961   0.1805   0.1570   0.2124   5.1461   1.5922   4.3402   1.6939 0.8059173 2.324757 
1 1 1   17   25   42 o   8.0074   0.8766   0.7109   0.1317   0.7797   0.1716   0.6122   0.2056   8.6353   0.9936   7.3794   1.4445 1.255891 1.753226 
1 1 1   17   25   43 o   4.6054   1.0899   0.2337   0.1213   0.2969   0.1656   0.1604   0.1783   5.0822   1.5156   4.1286   1.5666 0.9536057 2.179742 
1 1 1   17   25   44 o   5.6359   1.0299   0.3699   0.1168   0.3683   0.1588   0.3719   0.1722   5.6420   1.4098   5.6298   1.5016 0.1215124E-01 2.059742 
1 1 1   17   25   45 o   4.7797   1.0290   0.2678   0.1083   0.3045   0.1484   0.2260   0.1584   5.1026   1.4085   4.4568   1.5006 0.6457572 2.058072 
1 1 1   17   25   46 o   10.099   0.5201   1.0988   0.0998   1.2111   0.1274   0.9206   0.1604   10.863   0.5863   9.3353   0.8592 1.528167 1.040213 
1 1 1   17   25   47 o   5.0823   0.9624   0.3139   0.1008   0.3643   0.1424   0.2633   0.1427   5.5224   1.3081   4.6422   1.4119 0.8802004 1.924739 
1 1 1   17   25   48 o   3.7682   0.9687   0.1643   0.0951   0.1883   0.1340   0.1398   0.1350   3.9509   1.3777   3.5855   1.3623 0.3653944 1.937499 
1 1 1   17   25   49 o   3.2926   0.8757   0.1168   0.0783   0.1192   0.1056   0.1140   0.1166   3.2944   1.2152   3.2908   1.2613 0.3523827E-02 1.751483 
1 1 1   17   25   50 o   3.2227   0.8251   0.1095   0.0724   0.1633   0.0981   0.0452   0.1073   3.6936   1.1790   2.7519   1.1545 0.9416745 1.650104 
1 1 1   17   25   51 o   4.9735   0.6782   0.2821   0.0655   0.3054   0.0888   0.2541   0.0971   5.2994   0.8375   4.6476   1.0668 0.6517262 1.356300 
1 1 1   17   25   52 o   4.2851   0.7369   0.2187   0.0644   0.2861   0.0900   0.1482   0.0921   5.0262   0.9299   3.5439   1.1434 1.482322 1.473831 
1 1 1   17   25   53 o   7.5877   0.3621   0.5946   0.0539   0.5948   0.0697   0.5942   0.0849   7.6139   0.4575   7.5614   0.5614 0.5245256E-01 0.7241930 
1 1 1   17   25   54 o   4.3506   0.6002   0.2189   0.0500   0.2724   0.0672   0.1523   0.0749   5.0829   0.6610   3.6183   1.0020 1.464590 1.200362 
1 1 1   17   25   55 o   3.7847   0.6406   0.1659   0.0493   0.2211   0.0690   0.1084   0.0704   4.4721   0.8008   3.0974   1.0000 1.374723 1.281132 
1 1 1   17   25   56 o   4.4217   0.5209   0.2176   0.0433   0.2883   0.0608   0.1453   0.0615   5.2608   0.5783   3.5825   0.8666 1.678239 1.041849 
1 1 1   17   25   57 o   2.0407   0.6042   0.0143   0.0419   0.0329   0.0593  -0.0042   0.0593   2.2001   0.8832   1.8814   0.8246 0.3186915 1.208357 
1 1 1   17   25   58 o   3.9133   0.4749   0.1672   0.0355   0.1862   0.0475   0.1431   0.0534   4.2330   0.5616   3.5937   0.7659 0.6393237 0.9497570 
1 1 1   17   25   59 o   2.3898   0.6611   0.0433   0.0468   0.0190   0.0658   0.0680   0.0665   2.1540   0.9040   2.6256   0.9648 -0.4715710 1.322145 
1 1 1   17   26    0 o   11.997   2.7207   1.8436   0.8116   1.8436   0.8116   1.8436   0.8116   11.997   3.8476   11.997   3.8476 0.000000 0.000000 
1 1 1   17   26    1 o   16.472   1.7493   2.7642   0.5744   2.5031   0.8102   3.0281   0.8145   15.676   2.5841   17.268   2.3585 -1.592122 3.498630 
1 1 1   17   26    2 o   54.054   0.8000   29.229   0.8559   28.687   1.1271   29.967   1.3154   53.477   1.0538   54.631   1.2039 -1.154640 1.599947 
1 1 1   17   26    3 o   31.707   0.9779   10.104   0.6200   9.9385   0.8652   10.278   0.8888   31.442   1.3760   31.972   1.3900 -0.5308857 1.955866 
1 1 1   17   26    4 o   41.877   0.8021   17.590   0.6716   17.120   0.9362   18.088   0.9639   41.301   1.1334   42.452   1.1353 -1.151077 1.604217 
1 1 1   17   26    5 o   32.497   0.9480   10.604   0.6157   10.066   0.8568   11.179   0.8853   31.643   1.3539   33.350   1.3272 -1.706766 1.895943 
1 1 1   17   26    6 o   10.508   2.3394   1.1118   0.5613   0.7841   0.7912   1.4438   0.7963   9.3518   3.3386   11.665   3.2780 -2.312993 4.678835 
1 1 1   17   26    7 o   36.620   0.8483   13.465   0.6212   13.128   0.8729   13.810   0.8841   36.155   1.2072   37.084   1.1921 -0.9290123 1.696550 
1 1 1   17   26    8 o   18.910   1.5586   3.6604   0.5839   3.1922   0.8437   4.0908   0.8089   17.717   2.3810   20.104   2.0118 -2.387249 3.117171 
1 1 1   17   26    9 o   14.794   2.0159   2.3355   0.5775   1.7657   0.8364   2.8544   0.7982   12.837   3.2525   16.751   2.3827 -3.913890 4.031866 
1 1 1   17   26   10 o   11.421   2.2755   1.3612   0.5405   1.6097   0.8185   1.1691   0.7197   12.267   3.2741   10.575   3.1611 1.692280 4.551067 
1 1 1   17   26   11 o   28.907   0.9851   8.3143   0.5663   9.4154   0.8561   7.4577   0.7551   30.588   1.3994   27.225   1.3868 3.363661 1.970156 
1 1 1   17   26   12 o   9.2174   2.2323   0.7574   0.5215   0.3138   0.7399   1.1952   0.7350   7.7581   3.1180   10.677   3.1953 -2.918467 4.464547 
1 1 1   17   26   13 o   48.994   0.6783   24.086   0.6646   23.746   0.9429   24.422   0.9368   48.648   0.9691   49.339   0.9493 -0.6909676 1.356610 
1 1 1   17   26   14 o   17.323   1.4829   3.0615   0.5111   2.7152   0.7239   3.4057   0.7218   16.326   2.2171   18.320   1.9700 -1.993734 2.965883 
1 1 1   17   26   15 o   38.189   0.8311   14.685   0.6340   13.952   0.9020   15.400   0.8913   37.240   1.2110   39.138   1.1386 -1.898388 1.662258 
1 1 1   17   26   16 o   14.919   1.7189   2.3042   0.4958   2.8014   0.7290   1.8762   0.6764   16.559   2.2012   13.278   2.6408 3.281192 3.437877 
1 1 1   17   26   17 o   21.270   1.1716   4.5886   0.4977   4.3645   0.7088   4.8067   0.6991   20.748   1.7081   21.792   1.6040 -1.043240 2.343190 
1 1 1   17   26   18 o   23.253   1.0470   5.4706   0.4859   5.0269   0.6836   5.9235   0.6906   22.290   1.5334   24.216   1.4260 -1.925375 2.094022 
1 1 1   17   26   19 o   9.9606   2.1940   1.0396   0.4800   0.9975   0.6360   1.0953   0.7318   9.7226   2.9851   10.199   3.2163 -0.4759474 4.388067 
1 1 1   17   26   20 o   47.199   0.5752   22.360   0.5427   21.475   0.7635   23.264   0.7716   46.252   0.8253   48.145   0.8013 -1.893063 1.150348 
1 1 1   17   26   21 o   8.3897   1.9403   0.7064   0.3802   0.8828   0.5428   0.5364   0.5328   9.1226   2.7491   7.6569   2.7390 1.465706 3.880646 
1 1 1   17   26   22 o   17.285   1.0923   3.0356   0.3776   3.0486   0.5362   3.0228   0.5319   17.321   1.5478   17.249   1.5417 0.7222748E-01 2.184627 
1 1 1   17   26   23 o   18.950   1.0289   3.6474   0.3877   3.6377   0.5799   3.6553   0.5213   18.911   1.5333   18.988   1.3726 -0.7736206E-01 2.057891 
1 1 1   17   26   24 o   12.597   1.2648   1.6329   0.3158   1.6786   0.4232   1.5755   0.4744   12.820   1.6507   12.374   1.9168 0.4451647 2.529588 
1 1 1   17   26   25 f   13.656   1.1543   1.9278   0.3115   2.1199   0.4246   1.7039   0.4584   14.429   1.4713   12.882   1.7790 1.546467 2.308596 
1 1 1   17   26   26 o   32.240   0.5745   10.469   0.3675   10.556   0.4910   10.357   0.5542   32.406   0.7576   32.074   0.8639 0.3316650 1.149082 
1 1 1   17   26   27 o   26.014   0.6267   6.8240   0.3239   6.8504   0.4343   6.7909   0.4862   26.083   0.8326   25.945   0.9370 0.1375084 1.253458 
1 1 1   17   26   28 o   26.656   0.5959   7.1723   0.3166   7.2905   0.4324   7.0358   0.4648   26.902   0.8036   26.409   0.8800 0.4933014 1.191769 
1 1 1   17   26   29 o   7.3466   1.5956   0.5847   0.2583   0.6512   0.3431   0.4977   0.3926   7.7213   2.1457   6.9719   2.3621 0.7493553 3.191182 
1 1 1   17   26   30 o   14.021   0.9435   2.0103   0.2632   1.9738   0.3533   2.0558   0.3946   13.894   1.2716   14.149   1.3943 -0.2542620 1.887056 
1 1 1   17   26   31 o   5.3060   1.5007   0.1521   0.2422   0.0460   0.3201   0.2941   0.3704   4.6786   1.9798   5.9333   2.2558 -1.254730 3.001399 
1 1 1   17   26   32 o   4.2447   1.3371  -0.0911   0.2299  -0.0684   0.3205  -0.1152   0.3300   4.2829   1.8946   4.2064   1.8873 0.7649708E-01 2.674176 
1 1 1   17   26   33 o   6.8071   1.3890   0.5102   0.1987   0.5169   0.2644   0.5014   0.3011   6.8523   1.8756   6.7619   2.0494 0.9038973E-01 2.778097 
1 1 1   17   26   34 o   23.415   0.5201   5.5390   0.2412   5.5733   0.3680   5.5132   0.3194   23.461   0.7844   23.369   0.6833 0.9189415E-01 1.040263 
1 1 1   17   26   35 f   18.889   0.5077   3.6065   0.1906   3.5708   0.2549   3.6516   0.2869   18.795   0.6782   18.983   0.7556 -0.1870136 1.015314 
1 1 1   17   26   36 o   6.0188   1.2376   0.3772   0.1663   0.2044   0.2216   0.5997   0.2515   4.7317   1.7576   7.3060   1.7429 -2.574295 2.475266 
1 1 1   17   26   37 o   15.683   0.5558   2.5065   0.1698   2.5011   0.2169   2.5152   0.2730   15.696   0.6909   15.671   0.8709 0.2489662E-01 1.111680 
1 1 1   17   26   38 o   6.3514   1.1414   0.4556   0.1445   0.4465   0.1924   0.4673   0.2190   6.3034   1.5376   6.3995   1.6872 -0.9617472E-01 2.282744 
1 1 1   17   26   39 o   11.988   0.6099   1.5019   0.1440   1.7132   0.1980   1.2647   0.2097   12.934   0.7654   11.042   0.9497 1.891310 1.219733 
1 1 1   17   26   40 o   5.3489   1.1256   0.3316   0.1314   0.3872   0.1772   0.2637   0.1959   5.8094   1.5111   4.8884   1.6686 0.9210420 2.251149 
1 1 1   17   26   41 o   4.4209   1.1020   0.2058   0.1242   0.2694   0.1708   0.1345   0.1808   4.8625   1.5562   3.9793   1.5606 0.8831754 2.203946 
1 1 1   17   26   42 o   13.041   0.4463   1.7545   0.1145   1.8267   0.1510   1.6567   0.1756   13.390   0.5638   12.692   0.6919 0.6979036 0.8925104 
1 1 1   17   26   43 o   7.5498   0.7213   0.6076   0.1085   0.5918   0.1469   0.6266   0.1611   7.4585   0.9848   7.6410   1.0540 -0.1824908 1.442518 
1 1 1   17   26   44 o   3.8764   0.9988   0.1594   0.1004   0.1650   0.1348   0.1525   0.1505   3.8954   1.3791   3.8575   1.4451 0.3784108E-01 1.997610 
1 1 1   17   26   45 o   9.5316   0.4814   0.9492   0.0910   0.9673   0.1222   0.9266   0.1365   9.6608   0.6323   9.4025   0.7261 0.2582722 0.9628187 
1 1 1   17   26   46 o   2.9433   0.8865   0.0409   0.0907   0.0240   0.1190   0.0642   0.1400   2.7513   1.1869   3.1352   1.3172 -0.3839405 1.773088 
1 1 1   17   26   47 o   4.3548   0.9157   0.2350   0.0852   0.2128   0.1135   0.2636   0.1288   4.1471   1.2587   4.5625   1.3302 -0.4154367 1.831321 
1 1 1   17   26   48 o   7.9750   0.5271   0.6746   0.0837   0.7711   0.1243   0.5946   0.1132   8.5026   0.7307   7.4474   0.7600 1.055157 1.054255 
1 1 1   17   26   49 f   8.5085   0.4645   0.7623   0.0787   0.7705   0.1167   0.7554   0.1067   8.5322   0.6841   8.4848   0.6286 0.4737091E-01 0.9290463 
1 1 1   17   26   50 o   4.0348   0.8187   0.1950   0.0709   0.1481   0.0985   0.2456   0.1023   3.5434   1.1831   4.5261   1.1319 -0.9826784 1.637316 
1 1 1   17   26   51 o   5.9508   0.5276   0.3799   0.0623   0.3272   0.0877   0.4335   0.0885   5.5061   0.7967   6.3956   0.6919 -0.8895431 1.055218 
1 1 1   17   26   52 f   5.7413   0.4785   0.3486   0.0549   0.3608   0.0776   0.3363   0.0778   5.8487   0.6631   5.6338   0.6901 0.2148337 0.9570044 
1 1 1   17   26   53 o   2.7133   0.7013   0.0740   0.0500   0.0852   0.0682   0.0610   0.0736   2.8228   0.9827   2.6038   1.0008 0.2190075 1.402610 
1 1 1   17   26   54 o   4.8091   0.4737   0.2453   0.0453   0.2698   0.0634   0.2197   0.0648   5.0725   0.6245   4.5456   0.7124 0.5269284 0.9473240 
1 1 1   17   26   55 o   1.9715   0.6075  -0.0005   0.0449  -0.0017   0.0640   0.0007   0.0631   1.9691   0.8600   1.9740   0.8582 -0.4919529E-02 1.215004 
1 1 1   17   26   56 o   2.3726   0.6265   0.0500   0.0405   0.0691   0.0581   0.0319   0.0566   2.5849   0.9067   2.1602   0.8648 0.4246850 1.252962 
1 1 1   17   26   57 o   3.0187   0.5582   0.1047   0.0344   0.1224   0.0447   0.0788   0.0541   3.3460   0.6914   2.6914   0.8766 0.6545875 1.116436 
1 1 1   17   27    0 o   19.164   1.3771   3.8100   0.7325   3.8100   0.7325   3.8100   0.7325   19.164   1.9475   19.164   1.9475 0.000000 0.000000 
1 1 1   17   27    1 o   22.845   1.2152   5.2258   0.5518   4.8478   0.7326   5.7217   0.8390   21.905   1.6721   23.784   1.7638 -1.879049 2.430448 
1 1 1   17   27    2 o   20.165   1.2954   4.1179   0.5220   3.9096   0.7353   4.3297   0.7413   19.645   1.8714   20.685   1.7918 -1.039768 2.590859 
1 1 1   17   27    3 o   17.461   1.5041   3.1005   0.5249   3.1122   0.7568   3.0896   0.7288   17.488   2.1637   17.435   2.0900 0.5338478E-01 3.008264 
1 1 1   17   27    4 o   30.723   0.8851   9.4962   0.5438   9.5907   0.7676   9.4010   0.7705   30.878   1.2430   30.568   1.2603 0.3093357 1.770191 
1 1 1   17   27    5 f   21.408   1.1772   4.6311   0.5034   4.3261   0.7039   4.9505   0.7203   20.682   1.7016   22.135   1.6271 -1.452888 2.354357 
1 1 1   17   27    6 o   10.019   2.2360   1.0224   0.5026   0.8490   0.6838   1.2262   0.7412   9.2756   3.1176   10.763   3.2062 -1.487359 4.472054 
1 1 1   17   27    7 o   24.036   1.0604   5.8334   0.5095   5.6026   0.7192   6.0660   0.7219   23.555   1.5267   24.518   1.4721 -0.9629498 2.120787 
1 1 1   17   27    8 o   31.320   0.8454   9.8679   0.5295   9.5943   0.7429   10.150   0.7548   30.877   1.2030   31.762   1.1882 -0.8845806 1.690844 
1 1 1   17   27    9 o   27.436   0.9247   7.5774   0.5067   7.0433   0.7051   8.1479   0.7287   26.433   1.3337   28.439   1.2811 -2.006186 1.849330 
1 1 1   17   27   10 o   13.806   1.7139   1.9976   0.4565   1.5551   0.6335   2.4758   0.6585   12.041   2.6979   15.572   2.1144 -3.531797 3.427751 
1 1 1   17   27   11 o   36.407   0.7274   13.320   0.5292   13.261   0.7323   13.385   0.7656   36.326   1.0080   36.489   1.0491 -0.1630440 1.454855 
1 1 1   17   27   12 o   42.522   0.6701   18.167   0.5675   18.112   0.8409   18.214   0.7691   42.454   0.9904   42.591   0.9029 -0.1363564 1.340147 
1 1 1   17   27   13 o   10.682   2.0157   1.2224   0.4370   1.3253   0.6546   1.1396   0.5869   11.069   2.9159   10.294   2.7838 0.7754478 4.031316 
1 1 1   17   27   14 o   44.995   0.6237   20.263   0.5593   21.118   0.8324   19.558   0.7552   45.853   0.9077   44.138   0.8555 1.715054 1.247337 
1 1 1   17   27   15 o   16.566   1.3137   2.7700   0.4329   3.0888   0.6549   2.5226   0.5769   17.400   1.8820   15.732   1.8335 1.667374 2.627475 
1 1 1   17   27   16 o   19.605   1.0579   3.8996   0.4143   3.6764   0.5863   4.1221   0.5855   19.037   1.5399   20.174   1.4510 -1.137081 2.115861 
1 1 1   17   27   17 o   20.823   0.9721   4.3907   0.4047   4.5359   0.5723   4.2455   0.5723   21.171   1.3515   20.474   1.3977 0.6974792 1.944277 
1 1 1   17   27   18 o   15.341   1.3815   2.5179   0.3914   3.3676   0.5524   1.6613   0.5546   18.205   1.5172   12.477   2.3093 5.727283 2.763078 
1 1 1   17   27   19 o   13.921   1.5545   2.1503   0.3981   2.7512   0.5378   1.4221   0.5921   16.423   1.6375   11.419   2.6427 5.003529 3.108901 
1 1 1   17   27   20 o   19.342   1.0057   3.8076   0.3883   3.5891   0.5536   4.0192   0.5449   18.784   1.4737   19.901   1.3690 -1.116909 2.011443 
1 1 1   17   27   21 o   8.5528   1.8755   0.7629   0.3647   0.5118   0.5117   1.0221   0.5199   7.4388   2.6819   9.6668   2.6226 -2.227990 3.751098 
1 1 1   17   27   22 o   16.019   1.1830   2.6169   0.3780   2.4112   0.5140   2.8593   0.5578   15.336   1.6759   16.702   1.6700 -1.365609 2.365907 
1 1 1   17   27   23 o   17.939   1.0804   3.2958   0.3870   3.1311   0.5521   3.4548   0.5427   17.485   1.5788   18.394   1.4751 -0.9091740 2.160701 
1 1 1   17   27   24 o   24.993   0.7885   6.3053   0.3933   5.9753   0.5347   6.6944   0.5805   24.287   1.1007   25.698   1.1294 -1.411203 1.577069 
1 1 1   17   27   25 o   12.853   1.3166   1.7670   0.3231   1.4185   0.4651   2.0921   0.4492   11.452   2.1098   14.254   1.5758 -2.802153 2.633286 
1 1 1   17   27   26 o   6.4782   1.6701   0.3790   0.2779   0.3216   0.3614   0.4620   0.4346   6.0494   2.2449   6.9070   2.4734 -0.8575182 3.340266 
1 1 1   17   27   27 o   6.6422   1.6400   0.4303   0.2693   0.3346   0.3670   0.5420   0.3964   6.1151   2.2637   7.1693   2.3735 -1.054200 3.279977 
1 1 1   17   27   28 o   23.724   0.6007   5.6806   0.2837   5.5972   0.3821   5.7831   0.4235   23.542   0.8115   23.907   0.8857 -0.3651028 1.201305 
1 1 1   17   27   29 o   25.986   0.4944   6.8163   0.2561   6.9184   0.3496   6.6980   0.3762   26.206   0.6671   25.766   0.7300 0.4395733 0.9888775 
1 1 1   17   27   30 o   4.6249   1.3467   0.0881   0.2045   0.1803   0.2772  -0.0219   0.3028   4.9528   1.9346   4.2969   1.8738 0.6558924 2.693311 
1 1 1   17   27   31 o   12.359   0.7967   1.5510   0.1960   1.4003   0.2622   1.7416   0.2950   11.687   1.1217   13.031   1.1318 -1.343765 1.593497 
1 1 1   17   27   32 o   16.468   0.5777   2.7751   0.1887   3.0491   0.2601   2.4709   0.2741   17.353   0.7495   15.584   0.8794 1.768050 1.155484 
1 1 1   17   27   33 o   4.4190   1.2642   0.1172   0.1726   0.0983   0.2325   0.1404   0.2576   4.2448   1.7315   4.5933   1.8424 -0.3485179 2.528334 
1 1 1   17   27   34 o   7.6267   1.1368   0.6436   0.1683   0.5215   0.2308   0.7824   0.2461   6.8015   1.6996   8.4519   1.5101 -1.650429 2.273579 
1 1 1   17   27   35 o   7.2332   1.1113   0.5783   0.1561   0.4953   0.2100   0.6805   0.2332   6.6351   1.5991   7.8313   1.5437 -1.196192 2.222668 
1 1 1   17   27   36 o   9.2466   0.7936   0.8917   0.1460   0.8548   0.1955   0.9384   0.2196   9.0465   1.0805   9.4467   1.1625 -0.4002266 1.587109 
1 1 1   17   27   37 o   3.2078   1.0238  -0.0723   0.1409  -0.0122   0.1920  -0.1424   0.2073   3.3736   1.4815   3.0420   1.4135 0.3316581 2.047601 
1 1 1   17   27   38 o   12.927   0.5366   1.7294   0.1376   1.8384   0.1873   1.6015   0.2029   13.399   0.6988   12.454   0.8146 0.9452782 1.073269 
1 1 1   17   27   39 o   16.002   0.4013   2.6056   0.1277   2.6038   0.1716   2.6078   0.1911   16.011   0.5360   15.993   0.5973 0.1788807E-01 0.8025733 
1 1 1   17   27   40 o   3.9424   1.0804   0.1379   0.1227   0.0963   0.1715   0.1815   0.1755   3.6739   1.4909   4.2109   1.5641 -0.5369732 2.160820 
1 1 1   17   27   41 o   12.364   0.4405   1.5647   0.1081   1.5368   0.1439   1.6008   0.1639   12.256   0.5870   12.473   0.6570 -0.2169027 0.8810253 
1 1 1   17   27   42 o   3.8330   0.9745   0.1548   0.0990   0.2115   0.1319   0.0817   0.1499   4.2704   1.3675   3.3955   1.3886 0.8748438 1.948940 
1 1 1   17   27   43 o   4.8759   0.9056   0.2978   0.0972   0.4091   0.1283   0.1480   0.1489   5.9951   1.1120   3.7567   1.4296 2.238407 1.811141 
1 1 1   17   27   44 o   4.9388   0.8783   0.2897   0.0886   0.2032   0.1195   0.3950   0.1319   4.0911   1.3008   5.7865   1.1806 -1.695472 1.756667 
1 1 1   17   27   45 o   3.6423   0.8842   0.1576   0.0810   0.2050   0.1083   0.0974   0.1220   4.0880   1.2272   3.1967   1.2732 0.8912551 1.768339 
1 1 1   17   27   46 o   2.7018   0.7967   0.0273   0.0774   0.1003   0.1033  -0.0657   0.1167   3.1276   1.1907   2.2759   1.0588 0.8516507 1.593363 
1 1 1   17   27   47 o   3.0170   0.8217   0.0888   0.0705   0.1059   0.0964   0.0692   0.1033   3.1469   1.1611   2.8872   1.1630 0.2596500 1.643377 
1 1 1   17   27   48 o   7.1950   0.4623   0.5436   0.0664   0.5859   0.0969   0.5061   0.0912   7.4602   0.6496   6.9297   0.6580 0.5305066 0.9246322 
1 1 1   17   27   49 o   3.2555   0.7977   0.1194   0.0636   0.1077   0.0886   0.1318   0.0912   3.1343   1.1174   3.3768   1.1388 -0.2425389 1.595414 
1 1 1   17   27   50 o   2.7616   0.7528   0.0687   0.0596   0.0916   0.0833   0.0447   0.0854   2.9584   1.0804   2.5648   1.0485 0.3936071 1.505537 
1 1 1   17   27   51 o   2.5976   0.7253   0.0558   0.0556   0.0611   0.0735   0.0487   0.0850   2.6037   1.0005   2.5915   1.0504 0.1226234E-01 1.450642 
1 1 1   17   27   52 o   3.6649   0.6933   0.1557   0.0518   0.1575   0.0742   0.1540   0.0724   3.6834   0.9865   3.6464   0.9743 0.3700066E-01 1.386530 
1 1 1   17   27   53 o   2.3769   0.6796   0.0391   0.0497   0.0325   0.0768   0.0438   0.0651   2.3876   0.9878   2.3662   0.9338 0.2139950E-01 1.359250 
1 1 1   17   27   54 o   4.0513   0.5112   0.1773   0.0405   0.1861   0.0571   0.1683   0.0575   4.1944   0.6808   3.9081   0.7629 0.2862785 1.022485 
1 1 1   17   27   55 o   4.7510   0.4200   0.2384   0.0392   0.2179   0.0596   0.2539   0.0520   4.5474   0.6559   4.9546   0.5249 -0.4072347 0.8400602 
1 1 1   17   28    0 o   16.528   1.5785   2.9131   0.7170   2.9131   0.7170   2.9131   0.7170   16.528   2.2323   16.528   2.2323 0.000000 0.000000 
1 1 1   17   28    1 o   5.8028   1.8078  -0.2608   0.4294  -0.6825   0.6104   0.1524   0.6042   4.9301   2.3283   6.6754   2.7662 -1.745243 3.615665 
1 1 1   17   28    2 o   22.657   1.0061   5.1869   0.4558   5.3392   0.6518   5.0413   0.6376   22.983   1.4181   22.331   1.4277 0.6519852 2.012289 
1 1 1   17   28    3 o   8.4241   2.1104   0.5913   0.4597   0.2575   0.6169   1.0082   0.6893   7.0305   2.8381   9.8178   3.1243 -2.787225 4.220886 
1 1 1   17   28    4 o   27.369   0.8548   7.5572   0.4674   7.9598   0.6599   7.1520   0.6620   28.107   1.1738   26.631   1.2430 1.476372 1.709656 
1 1 1   17   28    5 o   14.300   1.5719   2.1420   0.4349   1.8466   0.6190   2.4300   0.6113   13.179   2.4403   15.421   1.9819 -2.241853 3.143738 
1 1 1   17   28    6 f   19.257   1.1198   3.7603   0.4312   3.8275   0.6155   3.6956   0.6043   19.426   1.5842   19.088   1.5830 0.3374043 2.239500 
1 1 1   17   28    7 o   11.974   1.8464   1.5331   0.4292   1.3677   0.5826   1.7294   0.6347   11.255   2.6325   12.693   2.5898 -1.438038 3.692832 
1 1 1   17   28    8 o   18.567   1.1409   3.5028   0.4234   3.6606   0.5994   3.3457   0.5980   18.990   1.5782   18.143   1.6481 0.8475132 2.281856 
1 1 1   17   28    9 o   17.569   1.1649   3.1378   0.4092   3.0628   0.5721   3.2164   0.5857   17.354   1.6482   17.784   1.6467 -0.4301453 2.329892 
1 1 1   17   28   10 o   29.581   0.7435   8.8107   0.4396   9.2121   0.6272   8.4232   0.6163   30.245   1.0369   28.916   1.0657 1.329639 1.486904 
1 1 1   17   28   11 o   27.908   0.7674   7.8492   0.4280   8.2646   0.6109   7.4485   0.5999   28.637   1.0666   27.179   1.1035 1.458008 1.534711 
1 1 1   17   28   12 o   14.362   1.3530   2.1405   0.3819   2.5764   0.5385   1.6996   0.5415   15.890   1.6945   12.835   2.1096 3.054565 2.705902 
1 1 1   17   28   13 o   25.704   0.7956   6.6623   0.4088   6.4453   0.5675   6.8963   0.5893   25.269   1.1230   26.138   1.1273 -0.8682518 1.591183 
1 1 1   17   28   14 o   14.530   1.2309   2.1659   0.3568   2.0360   0.5116   2.2889   0.4979   14.090   1.8153   14.970   1.6630 -0.8793125 2.461892 
1 1 1   17   28   15 o   6.6974   1.8154   0.3360   0.3440   0.2195   0.4930   0.4464   0.4801   6.3051   2.5406   7.0897   2.5937 -0.7845969 3.630730 
1 1 1   17   28   16 o   31.256   0.6374   9.8317   0.3981   9.9543   0.5763   9.7198   0.5506   31.439   0.9166   31.074   0.8859 0.3652821 1.274773 
1 1 1   17   28   17 o   35.043   0.5929   12.380   0.4141   12.044   0.6071   12.673   0.5663   34.586   0.8776   35.499   0.7976 -0.9127464 1.185877 
1 1 1   17   28   18 o   7.7100   1.8379   0.6022   0.3423   0.4234   0.5081   0.7509   0.4632   7.0621   2.6535   8.3579   2.5436 -1.295799 3.675790 
1 1 1   17   28   19 o   31.062   0.6967   9.7441   0.4327   10.013   0.6128   9.4770   0.6111   31.493   0.9729   30.631   0.9975 0.8614101 1.393444 
1 1 1   17   28   20 o   17.737   0.9786   3.1855   0.3455   2.8195   0.4666   3.6303   0.5143   16.612   1.4043   18.862   1.3633 -2.249371 1.957137 
1 1 1   17   28   21 o   17.244   0.9704   3.0343   0.3342   2.9269   0.4574   3.1572   0.4893   16.923   1.3515   17.564   1.3929 -0.6413765 1.940804 
1 1 1   17   28   22 o   18.376   0.9288   3.4605   0.3405   3.2276   0.4859   3.6853   0.4773   17.750   1.3688   19.003   1.2559 -1.252800 1.857661 
1 1 1   17   28   23 o   9.3691   1.6874   0.9822   0.3180   0.8838   0.4510   1.0796   0.4486   8.8861   2.4569   9.8522   2.3135 -0.9661274 3.374726 
1 1 1   17   28   24 o   11.419   1.3403   1.3838   0.2966   1.6490   0.4345   1.1523   0.4059   12.569   1.7284   10.269   2.0490 2.299909 2.680632 
1 1 1   17   28   25 o   12.632   1.0849   1.6569   0.2725   1.4416   0.3808   1.8828   0.3901   11.765   1.6185   13.500   1.4450 -1.735158 2.169722 
1 1 1   17   28   26 o   12.968   1.0657   1.7466   0.2752   1.9639   0.3962   1.5440   0.3826   13.768   1.4389   12.167   1.5724 1.601216 2.131380 
1 1 1   17   28   27 o   15.326   0.7834   2.3694   0.2375   2.1876   0.3096   2.6297   0.3703   14.637   1.0575   16.016   1.1562 -1.378992 1.566883 
1 1 1   17   28   28 o   5.2417   1.4462   0.2118   0.2169   0.2087   0.2841   0.2162   0.3357   5.1036   1.9658   5.3798   2.1216 -0.2761807 2.892334 
1 1 1   17   28   29 o   16.230   0.6980   2.7168   0.2221   2.8334   0.2909   2.5540   0.3439   16.689   0.8716   15.770   1.0903 0.9193287 1.395927 
1 1 1   17   28   30 o   4.6312   1.3129   0.1437   0.1843   0.1399   0.2497   0.1481   0.2731   4.5480   1.8182   4.7144   1.8945 -0.1664615 2.625850 
1 1 1   17   28   31 o   18.691   0.5190   3.5546   0.1937   3.6494   0.2687   3.4521   0.2795   18.961   0.7087   18.421   0.7585 0.5397110 1.038052 
1 1 1   17   28   32 o   19.078   0.4832   3.6908   0.1843   3.5323   0.2554   3.8629   0.2661   18.651   0.6846   19.505   0.6822 -0.8543663 0.9664676 
1 1 1   17   28   33 o   4.4038   1.2137   0.1404   0.1623   0.2593   0.2213   0.0020   0.2387   4.9917   1.7673   3.8159   1.6639 1.175744 2.427353 
1 1 1   17   28   34 o   6.0578   1.1706   0.4275   0.1485   0.5098   0.2025   0.3320   0.2183   6.7007   1.5422   5.4150   1.7616 1.285710 2.341258 
1 1 1   17   28   35 o   6.2873   1.1021   0.4641   0.1409   0.5766   0.1931   0.3359   0.2060   7.1793   1.3943   5.3954   1.7071 1.783960 2.204198 
1 1 1   17   28   36 f   4.6448   1.0424   0.2126   0.1314   0.4165   0.1778  -0.0335   0.1953   6.0080   1.4857   3.2816   1.4625 2.726334 2.084785 
1 1 1   17   28   37 o   4.7148   1.1135   0.2523   0.1228   0.2548   0.1644   0.2492   0.1848   4.7235   1.5281   4.7061   1.6201 0.1747179E-01 2.227045 
1 1 1   17   28   38 o   3.9116   1.0339   0.1392   0.1155   0.2282   0.1571   0.0348   0.1703   4.4844   1.4943   3.3388   1.4294 1.145581 2.067887 
1 1 1   17   28   39 f   3.7956   1.0181   0.1375   0.1090   0.1852   0.1458   0.0771   0.1640   4.1031   1.4365   3.4880   1.4431 0.6150556 2.036165 
1 1 1   17   28   40 o   8.6731   0.6737   0.8369   0.1117   0.6331   0.1682   0.9980   0.1495   7.5864   1.1086   9.7598   0.7659 -2.173397 1.347449 
1 1 1   17   28   41 o   4.6737   0.9128   0.2676   0.0910   0.3296   0.1227   0.1915   0.1358   5.3117   1.1851   4.0356   1.3887 1.276108 1.825589 
1 1 1   17   28   42 o   4.6363   0.8910   0.2577   0.0847   0.2152   0.1125   0.3134   0.1287   4.2100   1.2480   5.0626   1.2719 -0.8525739 1.781927 
1 1 1   17   28   43 o   4.0326   0.8924   0.2013   0.0821   0.2453   0.1128   0.1517   0.1197   4.4656   1.2258   3.5995   1.2972 0.8660924 1.784708 
1 1 1   17   28   44 o   9.0029   0.4527   0.8531   0.0813   0.7843   0.1149   0.9221   0.1150   8.6207   0.6666   9.3851   0.6129 -0.7643900 0.9054711 
1 1 1   17   28   45 o   3.0138   0.8239   0.0881   0.0705   0.0821   0.0960   0.0950   0.1040   2.9407   1.1407   3.0869   1.1892 -0.1462657 1.647856 
1 1 1   17   28   46 o   3.1375   0.8167   0.1051   0.0678   0.1172   0.0948   0.0923   0.0971   3.2433   1.1559   3.0317   1.1542 0.2115841 1.633482 
1 1 1   17   28   47 o   2.2169   0.7047  -0.0235   0.0662   0.0063   0.0898  -0.0591   0.0979   2.3410   1.0206   2.0927   0.9721 0.2483282 1.409468 
1 1 1   17   28   48 o   2.8056   0.7505   0.0684   0.0599   0.0250   0.0824   0.1172   0.0873   2.3873   1.0070   3.2240   1.1130 -0.8366778 1.500939 
1 1 1   17   28   49 o   3.2153   0.6805   0.1111   0.0543   0.1922   0.0755   0.0240   0.0782   4.0944   0.9410   2.3362   0.9832 1.758229 1.360917 
1 1 1   17   28   50 o   1.9858   0.6335  -0.0248   0.0537  -0.0084   0.0732  -0.0440   0.0791   2.0493   0.9062   1.9223   0.8855 0.1270554 1.266972 
1 1 1   17   28   51 o   1.9163   0.6093  -0.0208   0.0490  -0.0133   0.0674  -0.0291   0.0714   1.9368   0.8615   1.8958   0.8618 0.4099560E-01 1.218514 
1 1 1   17   28   52 o   3.5547   0.6673   0.1454   0.0482   0.1462   0.0685   0.1446   0.0679   3.5635   0.9456   3.5459   0.9417 0.1764059E-01 1.334562 
1 1 1   17   28   53 o   2.2625   0.6506   0.0306   0.0464   0.0153   0.0638   0.0477   0.0675   2.0985   0.8859   2.4264   0.9532 -0.3278909 1.301271 
1 1 1   17   28   54 o   2.3453   0.6559   0.0291   0.0477  -0.0112   0.0637   0.0807   0.0721   1.8965   0.8409   2.7941   1.0068 -0.8975748 1.311757 
1 1 1   17   29    0 o   31.376   0.6909   9.9090   0.6118   9.9090   0.6118   9.9090   0.6118   31.376   0.9771   31.376   0.9771 0.000000 0.000000 
1 1 1   17   29    1 o   17.805   1.1064   3.2248   0.3937   3.3979   0.5696   3.0665   0.5447   18.263   1.5594   17.347   1.5699 0.9158096 2.212782 
1 1 1   17   29    2 o   7.4645   1.9150   0.4986   0.3727   0.6250   0.5278   0.3729   0.5263   7.9518   2.7376   6.9773   2.6785 0.9744601 3.829945 
1 1 1   17   29    3 f   7.2191   1.8900   0.4243   0.3733   0.6476   0.5224   0.1912   0.5337   8.0321   2.7248   6.4060   2.6198 1.626119 3.779956 
1 1 1   17   29    4 o   27.973   0.7945   7.8838   0.4437   7.2386   0.6125   8.5960   0.6435   26.767   1.1442   29.179   1.1027 -2.412491 1.589032 
1 1 1   17   29    5 o   6.9928   1.8577   0.3661   0.3651   0.1152   0.5144   0.6207   0.5182   6.0794   2.5378   7.9061   2.7135 -1.826793 3.715342 
1 1 1   17   29    6 o   11.257   1.6240   1.3765   0.3618   0.7606   0.5053   2.0242   0.5182   8.4793   2.6724   14.035   1.8460 -5.555203 3.247986 
1 1 1   17   29    7 o   7.2353   1.8892   0.4589   0.3616   0.4813   0.5033   0.4350   0.5199   7.2972   2.6570   7.1734   2.6865 0.1237206 3.778497 
1 1 1   17   29    8 o   29.351   0.6759   8.6786   0.3966   8.5912   0.5522   8.7717   0.5700   29.200   0.9456   29.501   0.9661 -0.3004551 1.351817 
1 1 1   17   29    9 o   18.365   0.9884   3.4216   0.3622   3.1045   0.5003   3.7709   0.5250   17.465   1.4322   19.264   1.3627 -1.799282 1.976887 
1 1 1   17   29   10 o   9.9225   1.7619   1.0813   0.3502   1.1937   0.4875   0.9613   0.5035   10.472   2.3809   9.3733   2.5977 1.098400 3.523766 
1 1 1   17   29   11 o   24.415   0.7404   6.0166   0.3613   5.9058   0.5000   6.1376   0.5226   24.183   1.0337   24.647   1.0603 -0.4637527 1.480783 
1 1 1   17   29   12 o   8.4327   1.7446   0.7599   0.3276   1.0474   0.4593   0.4620   0.4675   9.7871   2.3685   7.0782   2.5623 2.708929 3.489267 
1 1 1   17   29   13 o   27.531   0.6465   7.6438   0.3560   7.7175   0.5025   7.5697   0.5043   27.665   0.9082   27.396   0.9204 0.2693062 1.293099 
1 1 1   17   29   14 o   18.932   0.9206   3.6559   0.3477   3.3882   0.4938   3.9193   0.4898   18.229   1.3544   19.634   1.2472 -1.405523 1.841176 
1 1 1   17   29   15 o   26.034   0.7015   6.8461   0.3650   7.0739   0.5279   6.6374   0.5052   26.446   0.9980   25.621   0.9860 0.8254013 1.402920 
1 1 1   17   29   16 o   12.055   1.4104   1.5267   0.3294   1.8527   0.4918   1.2614   0.4436   13.337   1.8438   10.772   2.1349 2.564353 2.820835 
1 1 1   17   29   17 o   31.390   0.6523   9.9795   0.4088   9.4977   0.5857   10.437   0.5708   30.637   0.9558   32.142   0.8879 -1.505205 1.304578 
1 1 1   17   29   18 o   17.848   0.9402   3.2202   0.3326   3.9002   0.5000   2.6806   0.4454   19.532   1.2799   16.165   1.3775 3.367039 1.880373 
1 1 1   17   29   19 o   20.958   0.8303   4.4763   0.3479   4.3640   0.4856   4.5947   0.4988   20.688   1.1736   21.227   1.1749 -0.5393600 1.660678 
1 1 1   17   29   20 f   7.2723   1.7451   0.5539   0.3020   0.5841   0.4491   0.5291   0.4079   7.4354   2.5265   7.1092   2.4078 0.3262558 3.490111 
1 1 1   17   29   21 o   23.575   0.6423   5.5929   0.2995   5.8849   0.4638   5.3840   0.3922   24.080   0.9631   23.070   0.8501 1.009975 1.284584 
1 1 1   17   29   22 o   24.761   0.6110   6.1926   0.2981   6.3140   0.4651   6.1081   0.3882   24.940   0.9325   24.582   0.7897 0.3580341 1.221975 
1 1 1   17   29   23 o   5.2802   1.4662   0.1485   0.2488  -0.1785   0.3817   0.3903   0.3282   4.3687   1.9875   6.1916   2.1560 -1.822938 2.932363 
1 1 1   17   29   24 o   4.3232   1.3529  -0.0857   0.2370  -0.2544   0.3504   0.0565   0.3217   3.9657   1.8408   4.6808   1.9831 -0.7151668 2.705774 
1 1 1   17   29   25 o   12.105   0.9387   1.5232   0.2269   1.5998   0.3182   1.4441   0.3236   12.430   1.2800   11.780   1.3735 0.6507111 1.877452 
1 1 1   17   29   26 o   7.2903   1.3972   0.6025   0.2140   0.7640   0.3010   0.4376   0.3042   8.2559   1.8668   6.3248   2.0793 1.931133 2.794312 
1 1 1   17   29   27 o   5.2792   1.4014   0.2515   0.2023   0.3328   0.2926   0.1771   0.2800   5.6890   2.0304   4.8695   1.9321 0.8195367 2.802797 
1 1 1   17   29   28 o   4.7473   1.3475   0.1605   0.1952   0.1738   0.2777   0.1475   0.2743   4.8159   1.9201   4.6787   1.8909 0.1371698 2.694910 
1 1 1   17   29   29 o   5.5040   1.2893   0.3332   0.1670   0.3804   0.2264   0.2768   0.2472   5.8096   1.7804   5.1983   1.8652 0.6113219 2.578511 
1 1 1   17   29   30 o   17.438   0.5281   3.0807   0.1822   2.9558   0.2387   3.2551   0.2820   17.038   0.7004   17.837   0.7905 -0.7984123 1.056118 
1 1 1   17   29   31 o   7.0477   1.2004   0.5717   0.1671   0.5223   0.2276   0.6295   0.2461   6.7144   1.6940   7.3810   1.7012 -0.6666069 2.400743 
1 1 1   17   29   32 o   6.9118   1.3382   0.5762   0.1892   0.5726   0.2907   0.5789   0.2492   6.8363   2.0000   6.9872   1.7784 -0.1508369 2.676327 
1 1 1   17   29   33 o   8.5904   0.9314   0.8364   0.1496   0.9683   0.1988   0.6644   0.2270   9.5810   1.0375   7.5998   1.5472 1.981193 1.862833 
1 1 1   17   29   34 o   5.0354   1.2022   0.2927   0.1426   0.2973   0.1854   0.2860   0.2234   5.0571   1.6212   5.0136   1.7756 0.4353619E-01 2.404365 
1 1 1   17   29   35 o   10.240   0.6896   1.1207   0.1350   1.1522   0.1698   1.0664   0.2227   10.527   0.8067   9.9526   1.1187 0.5740337 1.379186 
1 1 1   17   29   36 o   13.029   0.4638   1.7555   0.1197   1.8239   0.1606   1.6700   0.1795   13.345   0.6018   12.713   0.7060 0.6313562 0.9276588 
1 1 1   17   29   37 o   8.5056   0.6854   0.8023   0.1115   0.9764   0.1507   0.5917   0.1657   9.6630   0.7795   7.3483   1.1277 2.314691 1.370879 
1 1 1   17   29   38 o   5.0093   0.9763   0.3102   0.1039   0.3751   0.1386   0.2271   0.1569   5.6578   1.2581   4.3607   1.4933 1.297055 1.952653 
1 1 1   17   29   39 o   5.8395   0.8368   0.3985   0.0959   0.4529   0.1336   0.3406   0.1377   6.3809   1.0465   5.2981   1.3061 1.082779 1.673641 
1 1 1   17   29   40 o   6.0461   0.7449   0.4163   0.0877   0.4014   0.1177   0.4350   0.1316   5.9994   0.9805   6.0928   1.1217 -0.9339190E-01 1.489884 
1 1 1   17   29   41 o   7.5607   0.5815   0.6257   0.0861   0.7640   0.1219   0.4883   0.1215   8.4712   0.7196   6.6503   0.9137 1.820840 1.163038 
1 1 1   17   29   42 o   4.2434   0.8570   0.2162   0.0775   0.1639   0.1044   0.2802   0.1155   3.6957   1.2183   4.7910   1.2055 -1.095246 1.713929 
1 1 1   17   29   43 o   2.4033   0.7675  -0.0229   0.0779  -0.0292   0.1046  -0.0150   0.1169   2.3064   1.0469   2.5003   1.1225 -0.1939740 1.534932 
1 1 1   17   29   44 o   2.9379   0.8346   0.0623   0.0760   0.0155   0.1009   0.1237   0.1157   2.5106   1.0881   3.3652   1.2659 -0.8546438 1.669285 
1 1 1   17   29   45 o   2.1706   0.6994  -0.0358   0.0674  -0.0357   0.0932  -0.0359   0.0974   2.1464   0.9780   2.1947   1.0000 -0.4833102E-01 1.398773 
1 1 1   17   29   46 o   5.6742   0.5259   0.3440   0.0597   0.3327   0.0832   0.3559   0.0856   5.5776   0.7461   5.7709   0.7414 -0.1933742 1.051853 
1 1 1   17   29   47 o   2.8940   0.7298   0.0733   0.0606   0.1508   0.0836  -0.0127   0.0881   3.5805   1.0788   2.2075   0.9831 1.373060 1.459553 
1 1 1   17   29   48 o   3.4283   0.7126   0.1360   0.0549   0.1845   0.0760   0.0832   0.0793   4.0000   0.9602   2.8566   1.0533 1.143459 1.425276 
1 1 1   17   29   49 o   2.5210   0.7109   0.0481   0.0545   0.0647   0.0751   0.0297   0.0793   2.6515   1.0137   2.3905   0.9970 0.2609913 1.421832 
1 1 1   17   29   50 f   2.5088   0.6720   0.0463   0.0492   0.0003   0.0676   0.0984   0.0719   2.0326   0.8859   2.9849   1.0107 -0.9522929 1.343933 
1 1 1   17   29   51 o   3.1615   0.6555   0.1093   0.0452   0.0742   0.0604   0.1540   0.0681   2.6594   0.9254   3.6636   0.9285 -1.004215 1.310910 
1 1 1   17   29   52 o   1.5224   0.5069  -0.0537   0.0399  -0.0585   0.0558  -0.0485   0.0572   1.4837   0.7022   1.5610   0.7312 -0.7732272E-01 1.013774 
1 1 1   17   30    0 o   9.7236   2.0644   1.2012   0.4939   1.2012   0.4939   1.2012   0.4939   9.7236   2.9195   9.7236   2.9195 0.000000 0.000000 
1 1 1   17   30    1 o   27.001   0.7080   7.3715   0.3822   7.2985   0.5474   7.4408   0.5337   26.866   1.0189   27.137   0.9834 -0.2709370 1.416052 
1 1 1   17   30    2 o   10.805   1.6353   1.2840   0.3434   1.0831   0.4891   1.4793   0.4823   9.8954   2.4753   11.715   2.1378 -1.819667 3.270655 
1 1 1   17   30    3 o   10.718   1.6169   1.2520   0.3432   1.5409   0.4817   0.9540   0.4892   12.154   1.9814   9.2827   2.5556 2.871474 3.233725 
1 1 1   17   30    4 o   16.908   1.0400   2.9306   0.3506   3.2145   0.4991   2.6540   0.4926   17.734   1.4071   16.082   1.5317 1.652134 2.079902 
1 1 1   17   30    5 o   11.418   1.6549   1.4380   0.3630   1.5146   0.4857   1.3410   0.5463   11.848   2.1272   10.989   2.5356 0.8591127 3.309722 
1 1 1   17   30    6 o   10.906   1.5209   1.2805   0.3249   1.4467   0.4572   1.1110   0.4619   11.771   1.9421   10.040   2.3411 1.731830 3.041773 
1 1 1   17   30    7 o   10.069   1.6196   1.1212   0.3211   1.3604   0.4544   0.8828   0.4537   11.212   2.1041   8.9258   2.4627 2.285769 3.239157 
1 1 1   17   30    8 o   18.302   0.9668   3.4892   0.3471   3.9640   0.4715   2.9271   0.5130   19.736   1.1944   16.869   1.5206 2.867285 1.933642 
1 1 1   17   30    9 o   10.417   1.5579   1.1875   0.3144   1.0924   0.4366   1.2900   0.4532   9.9579   2.2456   10.876   2.1601 -0.9180202 3.115849 
1 1 1   17   30   10 o   13.119   1.2368   1.7931   0.3232   1.8238   0.4405   1.7572   0.4757   13.266   1.6603   12.972   1.8336 0.2944241 2.473605 
1 1 1   17   30   11 o   36.983   0.5859   13.809   0.4331   13.670   0.6212   13.940   0.6042   36.796   0.8442   37.170   0.8127 -0.3742447 1.171776 
1 1 1   17   30   12 o   25.966   0.7008   6.8336   0.3633   6.3043   0.5084   7.3858   0.5193   24.928   1.0197   27.003   0.9615 -2.075020 1.401559 
1 1 1   17   30   13 f   25.224   0.7542   6.4784   0.3795   6.2524   0.5503   6.6834   0.5241   24.786   1.1102   25.661   1.0212 -0.8744602 1.508433 
1 1 1   17   30   14 o   20.253   0.8837   4.1968   0.3575   3.9373   0.5012   4.4656   0.5102   19.605   1.2783   20.901   1.2204 -1.296015 1.767344 
1 1 1   17   30   15 o   20.935   0.8503   4.4742   0.3557   4.2266   0.4926   4.7439   0.5142   20.327   1.2117   21.542   1.1934 -1.215170 1.700698 
1 1 1   17   30   16 o   5.2863   1.5075   0.0077   0.2787   0.4340   0.3988  -0.3996   0.3898   6.6226   2.3697   3.9500   1.8640 2.672658 3.014917 
1 1 1   17   30   17 o   11.197   1.2211   1.3486   0.2627   1.5795   0.3681   1.1086   0.3752   12.330   1.4925   10.065   1.9329 2.265294 2.442125 
1 1 1   17   30   18 o   5.2165   1.4867   0.1642   0.2399   0.2320   0.3404   0.0973   0.3382   5.4905   2.1439   4.9426   2.0602 0.5478754 2.973325 
1 1 1   17   30   19 o   14.086   0.8799   2.0430   0.2478   2.0115   0.3446   2.0767   0.3566   13.978   1.2326   14.195   1.2559 -0.2170858 1.759760 
1 1 1   17   30   20 o   16.477   0.7261   2.7738   0.2393   2.7704   0.3404   2.7771   0.3363   16.465   1.0338   16.489   1.0199 -0.2455711E-01 1.452169 
1 1 1   17   30   21 o   5.5992   1.4538   0.2785   0.2212   0.1266   0.3130   0.4300   0.3127   4.8773   2.0025   6.3211   2.1081 -1.443848 2.907621 
1 1 1   17   30   22 o   25.989   0.4868   6.7984   0.2510   7.0989   0.3834   6.5733   0.3319   26.473   0.7242   25.506   0.6507 0.9675045 0.9735633 
1 1 1   17   30   23 o   6.1969   1.4323   0.4250   0.2073   0.3364   0.3026   0.5033   0.2846   5.7366   2.0629   6.6571   1.9875 -0.9204922 2.864547 
1 1 1   17   30   24 o   6.5024   1.3304   0.4784   0.1903   0.3158   0.2699   0.6393   0.2684   5.5088   1.9516   7.4960   1.8086 -1.987251 2.660750 
1 1 1   17   30   25 o   6.1452   1.4174   0.4259   0.2006   0.4808   0.2891   0.3748   0.2787   6.4559   2.0186   5.8344   1.9902 0.6214390 2.834702 
1 1 1   17   30   26 o   16.102   0.5992   2.6593   0.1927   2.6459   0.2801   2.6714   0.2655   16.052   0.8723   16.153   0.8217 -0.1009789 1.198432 
1 1 1   17   30   27 f   12.833   0.6994   1.7088   0.1794   1.7271   0.2593   1.6920   0.2484   12.891   1.0058   12.775   0.9721 0.1157894 1.398783 
1 1 1   17   30   28 o   14.174   0.6252   2.0725   0.1768   2.1335   0.2608   2.0207   0.2405   14.354   0.9086   13.995   0.8591 0.3589153 1.250426 
1 1 1   17   30   29 o   5.5305   1.2668   0.3531   0.1609   0.2988   0.2228   0.4124   0.2327   5.1607   1.7786   5.9003   1.8043 -0.7395749 2.533612 
1 1 1   17   30   30 o   3.8825   1.1078   0.0064   0.1528  -0.2383   0.2115   0.2737   0.2210   2.7964   1.3384   4.9686   1.7656 -2.172183 2.215504 
1 1 1   17   30   31 o   12.698   0.6292   1.6968   0.1584   1.5544   0.2332   1.8186   0.2157   12.156   0.9592   13.241   0.8145 -1.084005 1.258405 
1 1 1   17   30   32 o   3.8009   1.1111   0.0865   0.1396   0.1528   0.1963   0.0186   0.1986   4.1201   1.6231   3.4818   1.5179 0.6383705 2.222291 
1 1 1   17   30   33 o   12.947   0.4811   1.7355   0.1238   1.9123   0.1733   1.5510   0.1771   13.648   0.6348   12.245   0.7230 1.403723 0.9621336 
1 1 1   17   30   34 o   5.9722   1.0333   0.4215   0.1214   0.3934   0.1594   0.4603   0.1874   5.7741   1.3943   6.1703   1.5254 -0.3962626 2.066586 
1 1 1   17   30   35 o   7.1576   0.8269   0.5869   0.1124   0.6499   0.1498   0.5058   0.1700   7.7638   0.9645   6.5513   1.3435 1.212496 1.653887 
1 1 1   17   30   36 o   4.5379   1.0405   0.2544   0.1072   0.2491   0.1415   0.2616   0.1642   4.5039   1.4132   4.5718   1.5274 -0.6788826E-01 2.080906 
1 1 1   17   30   37 o   5.9844   0.8667   0.4304   0.1008   0.4695   0.1341   0.3796   0.1530   6.4732   1.0354   5.4955   1.3902 0.9777732 1.733435 
1 1 1   17   30   38 o   3.5655   0.9566   0.1418   0.0977   0.1911   0.1273   0.0711   0.1523   3.9295   1.3450   3.2016   1.3607 0.7279067 1.913200 
1 1 1   17   30   39 o   6.8600   0.5892   0.5087   0.0805   0.4828   0.1083   0.5409   0.1205   6.6802   0.8103   7.0398   0.8557 -0.3595700 1.178473 
1 1 1   17   30   40 o   5.7402   0.7328   0.3777   0.0822   0.3712   0.1193   0.3836   0.1134   5.6199   1.1007   5.8605   0.9676 -0.2405429 1.465551 
1 1 1   17   30   41 o   2.7301   0.8037   0.0430   0.0738   0.0793   0.1036   0.0055   0.1052   2.9650   1.1757   2.4952   1.0961 0.4698539 1.607383 
1 1 1   17   30   42 o   2.5952   0.7723   0.0334   0.0686   0.0127   0.0966   0.0545   0.0976   2.4513   1.0636   2.7392   1.1202 -0.2879350 1.544672 
1 1 1   17   30   43 o   2.7266   0.7736   0.0594   0.0643   0.0661   0.0923   0.0531   0.0897   2.7882   1.1082   2.6650   1.0795 0.1231718 1.547123 
1 1 1   17   30   44 o   2.2367   0.6957  -0.0038   0.0605  -0.0209   0.0846   0.0141   0.0865   2.1182   0.9527   2.3552   1.0140 -0.2369399 1.391367 
1 1 1   17   30   45 o   3.2325   0.7398   0.1159   0.0568   0.1626   0.0814   0.0717   0.0792   3.7187   1.0492   2.7463   1.0433 0.9723482 1.479673 
1 1 1   17   30   46 o   2.7574   0.7010   0.0664   0.0548   0.1305   0.0760  -0.0031   0.0791   3.3567   1.0318   2.1580   0.9491 1.198743 1.401928 
1 1 1   17   30   47 o   3.1463   0.7080   0.1128   0.0505   0.1254   0.0687   0.0981   0.0744   3.3036   0.9743   2.9889   1.0276 0.3147106 1.416100 
1 1 1   17   30   48 o   2.7316   0.6617   0.0726   0.0463   0.0288   0.0641   0.1206   0.0670   2.2169   0.9073   3.2464   0.9634 -1.029511 1.323429 
1 1 1   17   30   49 o   2.2903   0.6421   0.0393   0.0436   0.0381   0.0636   0.0404   0.0600   2.2977   0.9178   2.2829   0.8983 0.1484871E-01 1.284216 
1 1 1   17   30   50 o   3.3912   0.5414   0.1277   0.0361   0.1006   0.0503   0.1564   0.0518   2.9970   0.8171   3.7855   0.7106 -0.7884839 1.082834 
1 1 1   17   31    0 o   26.776   0.6122   7.2322   0.4625   7.2322   0.4625   7.2322   0.4625   26.776   0.8657   26.776   0.8657 0.000000 0.000000 
1 1 1   17   31    1 o   13.395   1.0760   1.8565   0.2882   1.8828   0.4112   1.8310   0.4041   13.487   1.5244   13.302   1.5190 0.1855249 2.151988 
1 1 1   17   31    2 o   9.5975   1.6266   1.0398   0.3072   0.9461   0.4659   1.1118   0.4087   9.1456   2.4834   10.050   2.1015 -0.9039564 3.253205 
1 1 1   17   31    3 o   15.951   0.9144   2.6099   0.2916   2.5445   0.4135   2.6747   0.4113   15.745   1.3130   16.156   1.2730 -0.4101963 1.828826 
1 1 1   17   31    4 o   21.486   0.7296   4.6778   0.3130   5.0225   0.4573   4.3738   0.4294   22.230   1.0287   20.743   1.0351 1.487297 1.459297 
1 1 1   17   31    5 o   4.9110   1.5143  -0.0281   0.2810   0.0284   0.3989  -0.0837   0.3960   5.0840   2.1827   4.7381   2.0996 0.3458743 3.028597 
1 1 1   17   31    6 o   11.010   1.3946   1.3086   0.2988   1.3453   0.4062   1.2653   0.4409   11.310   1.7959   10.710   2.1340 0.6005697 2.789139 
1 1 1   17   31    7 o   5.2865   1.5562   0.1014   0.2752  -0.0145   0.3884   0.2183   0.3899   4.8841   2.1261   5.6889   2.2730 -0.8048496 3.112379 
1 1 1   17   31    8 o   6.1782   1.6490   0.2760   0.2999  -0.0355   0.4289   0.5740   0.4196   5.0534   2.2167   7.3031   2.4420 -2.249729 3.298011 
1 1 1   17   31    9 o   16.012   1.0002   2.6498   0.3201   2.5575   0.4440   2.7498   0.4620   15.722   1.4121   16.301   1.4170 -0.5785942 2.000463 
1 1 1   17   31   10 o   8.4232   1.6621   0.8062   0.2910   0.8548   0.4041   0.7538   0.4193   8.6858   2.2926   8.1605   2.4070 0.5253153 3.324108 
1 1 1   17   31   11 o   5.7467   1.5947   0.1879   0.2842  -0.0715   0.3947   0.4669   0.4094   4.7344   2.0973   6.7591   2.4027 -2.024651 3.189333 
1 1 1   17   31   12 o   27.899   0.5398   7.8698   0.3012   7.8319   0.4258   7.9078   0.4261   27.831   0.7649   27.966   0.7618 -0.1357555 1.079508 
1 1 1   17   31   13 o   11.477   1.0633   1.3774   0.2438   1.3035   0.3456   1.4505   0.3439   11.156   1.5488   11.799   1.4574 -0.6427908 2.126673 
1 1 1   17   31   14 o   5.2286   1.4351   0.1893   0.2244   0.3482   0.3116   0.0181   0.3235   5.9064   2.0966   4.5508   1.9600 1.355578 2.870115 
1 1 1   17   31   15 o   9.9000   1.1482   1.0520   0.2213   1.1276   0.3086   0.9719   0.3175   10.374   1.4874   9.4262   1.7496 0.9476290 2.296370 
1 1 1   17   31   16 o   7.2808   1.4345   0.5977   0.2191   0.4840   0.3073   0.7154   0.3125   6.6028   2.0846   7.9587   1.9711 -1.355981 2.868968 
1 1 1   17   31   17 o   14.574   0.7347   2.1846   0.2137   2.0411   0.3031   2.3266   0.3014   14.083   1.0762   15.065   1.0004 -0.9817448 1.469386 
1 1 1   17   31   18 o   7.1522   1.3461   0.5817   0.1959   0.6065   0.2816   0.5584   0.2728   7.2964   1.9081   7.0080   1.8991 0.2883739 2.692135 
1 1 1   17   31   19 o   13.168   0.7691   1.7919   0.2023   1.7367   0.2785   1.8537   0.2945   12.958   1.0744   13.377   1.1007 -0.4181957 1.538164 
1 1 1   17   31   20 o   15.499   0.6226   2.4734   0.1917   2.1672   0.2727   2.7726   0.2696   14.520   0.9389   16.478   0.8179 -1.957402 1.245224 
1 1 1   17   31   21 o   11.975   0.7555   1.4954   0.1801   1.3869   0.2608   1.5943   0.2490   11.532   1.1307   12.419   1.0024 -0.8871546 1.511088 
1 1 1   17   31   22 o   14.170   0.6170   2.0607   0.1747   2.1187   0.2531   2.0078   0.2415   14.356   0.8815   13.983   0.8635 0.3731985 1.233978 
1 1 1   17   31   23 o   4.4608   1.2395   0.1601   0.1622   0.1988   0.2368   0.1260   0.2227   4.6816   1.7967   4.2400   1.7079 0.4416475 2.478971 
1 1 1   17   31   24 o   8.0911   1.0101   0.7190   0.1595   0.8021   0.2302   0.6424   0.2211   8.6344   1.3328   7.5478   1.5181 1.086619 2.020169 
1 1 1   17   31   25 o   4.0759   1.1642   0.0980   0.1522  -0.0142   0.2149   0.2108   0.2155   3.5343   1.5589   4.6176   1.7296 -1.083318 2.328474 
1 1 1   17   31   26 o   4.6674   1.0965   0.1795   0.1429   0.4421   0.2063  -0.0627   0.1981   6.1320   1.6467   3.2027   1.4482 2.929297 2.192945 
1 1 1   17   31   27 o   3.5046   1.0711   0.0227   0.1377   0.0483   0.1964  -0.0021   0.1930   3.6257   1.5433   3.3835   1.4856 0.2421894 2.142163 
1 1 1   17   31   28 o   4.6098   1.1159   0.2215   0.1301   0.3488   0.1900   0.1090   0.1786   5.4199   1.6249   3.7997   1.5300 1.620210 2.231803 
1 1 1   17   31   29 o   8.0878   0.7738   0.7037   0.1250   0.6669   0.1774   0.7400   0.1761   7.8594   1.1289   8.3162   1.0587 -0.4567294 1.547619 
1 1 1   17   31   30 o   3.5593   1.0459   0.0483   0.1268   0.1701   0.1896  -0.0504   0.1707   4.1571   1.6049   2.9616   1.3415 1.195487 2.091710 
1 1 1   17   31   31 o   4.5992   1.0444   0.2495   0.1104   0.2914   0.1533   0.2045   0.1591   4.9418   1.4545   4.2565   1.4992 0.6852822 2.088852 
1 1 1   17   31   32 o   7.4367   0.6973   0.5991   0.1036   0.6198   0.1445   0.5773   0.1484   7.5877   0.9523   7.2857   1.0188 0.3019485 1.394555 
1 1 1   17   31   33 o   2.9547   0.9204   0.0089   0.1052   0.0079   0.1424   0.0102   0.1561   2.8948   1.2734   3.0145   1.3293 -0.1197209 1.840798 
1 1 1   17   31   34 f   3.4395   0.9617   0.1141   0.0986   0.1417   0.1400   0.0870   0.1390   3.6192   1.3839   3.2598   1.3357 0.3594015 1.923316 
1 1 1   17   31   35 o   8.7468   0.5287   0.8178   0.0925   0.7945   0.1287   0.8427   0.1329   8.6189   0.7466   8.8747   0.7488 -0.2558079 1.057409 
1 1 1   17   31   36 o   4.1393   0.9341   0.2131   0.0879   0.1787   0.1217   0.2506   0.1270   3.8261   1.3148   4.4525   1.3271 -0.6263309 1.868113 
1 1 1   17   31   37 o   2.8217   0.8400   0.0476   0.0808   0.0398   0.1166   0.0549   0.1120   2.7919   1.1888   2.8515   1.1870 -0.5957794E-01 1.679949 
1 1 1   17   31   38 o   4.3463   0.8124   0.2294   0.0724   0.2608   0.0998   0.1945   0.1051   4.6997   1.0835   3.9929   1.2108 0.7068233 1.624757 
1 1 1   17   31   39 o   4.2023   0.8224   0.2137   0.0714   0.2146   0.0968   0.2128   0.1055   4.2306   1.1247   4.1740   1.2001 0.5659103E-01 1.644749 
1 1 1   17   31   40 o   3.3454   0.7889   0.1243   0.0671   0.1886   0.0917   0.0504   0.0984   3.9741   1.1112   2.7166   1.1202 1.257486 1.577829 
1 1 1   17   31   41 o   2.8140   0.7837   0.0691   0.0653   0.0848   0.0902   0.0518   0.0947   2.9310   1.1133   2.6969   1.1034 0.2340305 1.567471 
1 1 1   17   31   42 o   3.1619   0.8191   0.1072   0.0686   0.1312   0.0940   0.0799   0.1003   3.3751   1.1561   2.9488   1.1607 0.4263136 1.638221 
1 1 1   17   31   43 o   5.9156   0.4757   0.3724   0.0558   0.4070   0.0768   0.3339   0.0811   6.2337   0.6163   5.5976   0.7248 0.6360998 0.9513916 
1 1 1   17   31   44 o   2.4797   0.7237   0.0331   0.0589   0.0048   0.0814   0.0643   0.0853   2.2367   0.9735   2.7226   1.0711 -0.4859347 1.447340 
1 1 1   17   31   45 o   1.9018   0.6253  -0.0542   0.0574  -0.0562   0.0793  -0.0520   0.0832   1.8647   0.8694   1.9389   0.8989 -0.7423496E-01 1.250575 
1 1 1   17   31   46 o   2.1274   0.6358   0.0086   0.0477   0.0436   0.0690  -0.0236   0.0661   2.4033   0.9573   1.8516   0.8371 0.5516931 1.271627 
1 1 1   17   31   47 o   2.1370   0.6103   0.0261   0.0411   0.0058   0.0574   0.0473   0.0587   1.9326   0.8290   2.3415   0.8959 -0.4089057 1.220562 
1 1 1   17   31   48 o   2.5771   0.6049   0.0696   0.0379   0.0948   0.0522   0.0416   0.0550   2.9115   0.8464   2.2426   0.8646 0.6689003 1.209886 
1 1 1   17   32    0 o   4.2075   1.7327   0.2481   0.3342   0.2481   0.3342   0.2481   0.3342   4.2075   2.4503   4.2075   2.4503 0.000000 0.000000 
1 1 1   17   32    1 o   11.132   1.0780   1.3024   0.2394   1.2106   0.3408   1.3917   0.3363   10.722   1.5895   11.543   1.4566 -0.8208199 2.155949 
1 1 1   17   32    2 o   7.5302   1.5021   0.6443   0.2387   0.5304   0.3480   0.7455   0.3281   6.9230   2.2216   8.1374   2.0222 -1.214365 3.004101 
1 1 1   17   32    3 f   5.6963   1.5740   0.2629   0.2584   0.2443   0.3937   0.2770   0.3425   5.7327   2.2861   5.6599   2.1642 0.7280540E-01 3.148016 
1 1 1   17   32    4 o   8.6484   1.4624   0.8583   0.2531   0.6482   0.3678   1.0472   0.3488   7.5509   2.2603   9.7458   1.8561 -2.194869 2.924752 
1 1 1   17   32    5 f   15.228   0.8711   2.4055   0.2640   2.2744   0.3858   2.5209   0.3621   14.807   1.3027   15.649   1.1570 -0.8412695 1.742291 
1 1 1   17   32    6 o   19.616   0.7193   3.9152   0.2812   4.1975   0.4204   3.6867   0.3782   20.243   1.0383   18.990   0.9958 1.253593 1.438613 
1 1 1   17   32    7 o   7.2216   1.5160   0.5942   0.2348   0.6300   0.3148   0.5494   0.3523   7.4515   2.0496   6.9917   2.2344 0.4597650 3.032027 
1 1 1   17   32    8 o   6.0691   1.4681   0.3672   0.2232   0.1924   0.3083   0.5600   0.3237   5.1091   2.0274   7.0292   2.1239 -1.920041 2.936188 
1 1 1   17   32    9 o   4.5405   1.3525   0.0419   0.2167   0.1976   0.3022  -0.1229   0.3109   5.0920   2.0115   3.9891   1.8085 1.102895 2.705005 
1 1 1   17   32   10 o   17.306   0.6292   3.0579   0.2178   3.0957   0.3074   3.0198   0.3085   17.416   0.8826   17.196   0.8970 0.2207165 1.258404 
1 1 1   17   32   11 o   6.4674   1.4242   0.4713   0.2043   0.5174   0.2907   0.4264   0.2872   6.7378   2.0079   6.1970   2.0203 0.5407348 2.848394 
1 1 1   17   32   12 o   7.4282   1.3382   0.6324   0.2008   0.7302   0.2834   0.5338   0.2847   8.0348   1.8072   6.8216   1.9741 1.213182 2.676388 
1 1 1   17   32   13 o   4.4196   1.3077   0.0779   0.1959   0.0009   0.2777   0.1541   0.2762   4.1180   1.7952   4.7211   1.9020 -0.6031303 2.615375 
1 1 1   17   32   14 o   11.691   0.8246   1.4277   0.1923   1.3118   0.2715   1.5445   0.2725   11.194   1.2126   12.188   1.1177 -0.9936905 1.649176 
1 1 1   17   32   15 o   16.398   0.5863   2.7481   0.1919   2.9959   0.2755   2.5147   0.2674   17.126   0.8044   15.670   0.8531 1.456065 1.172567 
1 1 1   17   32   16 o   10.482   0.8856   1.1596   0.1855   1.1284   0.2651   1.1895   0.2597   10.330   1.2831   10.634   1.2212 -0.3031445 1.771285 
1 1 1   17   32   17 o   8.7233   1.0316   0.8257   0.1753   0.7204   0.2397   0.9467   0.2570   8.0349   1.5469   9.4116   1.3652 -1.376734 2.063135 
1 1 1   17   32   18 o   14.208   0.5934   2.0593   0.1680   2.2639   0.2513   1.8941   0.2258   14.838   0.8468   13.579   0.8315 1.259270 1.186800 
1 1 1   17   32   19 o   7.2905   1.1337   0.5916   0.1658   0.4140   0.2242   0.8059   0.2463   5.9675   1.7597   8.6135   1.4299 -2.646078 2.267445 
1 1 1   17   32   20 o   9.6174   0.8303   0.9948   0.1562   0.7716   0.2216   1.2150   0.2201   8.4628   1.3092   10.772   1.0216 -2.309169 1.660591 
1 1 1   17   32   21 o   17.315   0.4723   3.0546   0.1625   3.1301   0.2455   2.9958   0.2167   17.486   0.7021   17.144   0.6319 0.3414555 0.9446267 
1 1 1   17   32   22 o   16.737   0.4571   2.8608   0.1530   2.9007   0.2184   2.8223   0.2145   16.851   0.6479   16.623   0.6451 0.2275543 0.9142661 
1 1 1   17   32   23 o   4.0962   1.1402   0.1429   0.1381   0.1107   0.1985   0.1732   0.1922   3.9383   1.6021   4.2541   1.6229 -0.3157611 2.280459 
1 1 1   17   32   24 o   3.6371   1.0707   0.0551   0.1342   0.1539   0.1869  -0.0501   0.1929   4.0970   1.5909   3.1772   1.4333 0.9198773 2.141303 
1 1 1   17   32   25 o   5.3045   1.0927   0.3293   0.1273   0.4384   0.1829   0.2269   0.1772   6.0968   1.5069   4.5121   1.5829 1.584721 2.185431 
1 1 1   17   32   26 o   8.3051   0.7304   0.7368   0.1212   0.7911   0.1751   0.6869   0.1678   8.6064   1.0173   8.0038   1.0484 0.6026402 1.460877 
1 1 1   17   32   27 o   7.1673   0.8289   0.5699   0.1160   0.6152   0.1648   0.5253   0.1632   7.5296   1.0940   6.8051   1.2457 0.7244620 1.657895 
1 1 1   17   32   28 o   3.5985   1.0073   0.1070   0.1095   0.1643   0.1568   0.0525   0.1529   3.9487   1.4761   3.2482   1.3711 0.7005892 2.014631 
1 1 1   17   32   29 o   5.3431   0.9685   0.3489   0.1050   0.2920   0.1552   0.3970   0.1426   4.8693   1.4703   5.8168   1.2612 -0.9475040 1.937099 
1 1 1   17   32   30 o   6.1882   0.8190   0.4429   0.0976   0.4231   0.1358   0.4640   0.1404   6.0371   1.1665   6.3392   1.1498 -0.3020811 1.637971 
1 1 1   17   32   31 o   3.8204   0.9669   0.1725   0.0939   0.1574   0.1366   0.1861   0.1294   3.7141   1.3799   3.9267   1.3549 -0.2126014 1.933900 
1 1 1   17   32   32 o   4.3300   0.9551   0.2371   0.0913   0.2230   0.1239   0.2538   0.1352   4.2113   1.3227   4.4487   1.3782 -0.2374368 1.910209 
1 1 1   17   32   33 o   6.5076   0.6230   0.4632   0.0809   0.4252   0.1116   0.5054   0.1176   6.2161   0.8974   6.7991   0.8645 -0.5829592 1.246073 
1 1 1   17   32   34 o   4.3264   0.8813   0.2313   0.0809   0.2022   0.1138   0.2610   0.1149   4.0448   1.2671   4.6080   1.2251 -0.5632024 1.762525 
1 1 1   17   32   35 o   5.6465   0.6871   0.3598   0.0761   0.3596   0.1065   0.3601   0.1086   5.6939   0.9352   5.5992   1.0068 0.9465313E-01 1.374106 
1 1 1   17   32   36 o   3.4332   0.8071   0.1239   0.0727   0.2209   0.1028   0.0268   0.1029   4.2681   1.1701   2.5984   1.1119 1.669662 1.614172 
1 1 1   17   32   37 o   3.3897   0.8161   0.1305   0.0694   0.1788   0.0946   0.0744   0.1019   3.8614   1.1447   2.9180   1.1634 0.9433882 1.632143 
1 1 1   17   32   38 o   2.9124   0.8275   0.0718   0.0737   0.0688   0.1047   0.0746   0.1037   2.8942   1.1690   2.9307   1.1716 -0.3649831E-01 1.655029 
1 1 1   17   32   39 o   2.4625   0.7584   0.0103   0.0700   0.0020   0.0997   0.0185   0.0984   2.4209   1.0654   2.5040   1.0797 -0.8310699E-01 1.516785 
1 1 1   17   32   40 o   2.3800   0.7377  -0.0051   0.0689   0.0394   0.0972  -0.0500   0.0977   2.6295   1.1007   2.1304   0.9824 0.4990470 1.475373 
1 1 1   17   32   41 o   2.3436   0.7013   0.0218   0.0569   0.0302   0.0797   0.0130   0.0811   2.3985   0.9999   2.2887   0.9836 0.1098907 1.402579 
1 1 1   17   32   42 o   2.4716   0.6950   0.0473   0.0514   0.0420   0.0728   0.0525   0.0726   2.4256   0.9768   2.5176   0.9889 -0.9200859E-01 1.389960 
1 1 1   17   32   43 o   2.1877   0.6600   0.0130   0.0511   0.0222   0.0730   0.0043   0.0714   2.2641   0.9512   2.1114   0.9153 0.1527648 1.320015 
1 1 1   17   32   44 o   3.1663   0.6607   0.1142   0.0453   0.1336   0.0631   0.0937   0.0649   3.4212   0.9074   2.9114   0.9605 0.5098503 1.321325 
1 1 1   17   32   45 o   1.7539   0.5703  -0.0397   0.0465  -0.0209   0.0641  -0.0605   0.0676   1.8386   0.8281   1.6693   0.7843 0.1692679 1.140572 
1 1 1   17   32   46 o   2.1877   0.6136   0.0314   0.0413   0.0557   0.0566   0.0037   0.0604   2.4177   0.8898   1.9578   0.8450 0.4599468 1.227109 
1 1 1   17   33    0 o   7.7280   1.9142   0.8409   0.3782   0.8409   0.3782   0.8409   0.3782   7.7280   2.7071   7.7280   2.7071 0.000000 0.000000 
1 1 1   17   33    1 o   6.4739   1.6329   0.4700   0.2666   0.4500   0.3592   0.4945   0.3977   6.3442   2.2510   6.6035   2.3660 -0.2593784 3.265753 
1 1 1   17   33    2 o   13.824   0.9454   2.0733   0.2512   2.2596   0.3246   1.7948   0.3968   14.741   1.1010   12.906   1.5372 1.835916 1.890800 
1 1 1   17   33    3 o   6.2597   1.4301   0.4437   0.2164   0.6148   0.2926   0.2371   0.3215   7.2562   1.9672   5.2631   2.0762 1.993069 2.860176 
1 1 1   17   33    4 o   4.8194   1.3923   0.1410   0.2188  -0.0051   0.3295   0.2562   0.2925   4.4008   1.9366   5.2379   2.0009 -0.8371630 2.784571 
1 1 1   17   33    5 o   11.194   0.8851   1.3200   0.1981   1.3705   0.2803   1.2698   0.2798   11.419   1.2275   10.970   1.2754 0.4486294 1.770195 
1 1 1   17   33    6 o   11.923   0.8177   1.4872   0.1950   1.4789   0.2750   1.4955   0.2765   11.890   1.1565   11.957   1.1563 -0.6649494E-01 1.635410 
1 1 1   17   33    7 o   8.8683   1.1256   0.8756   0.1933   0.7463   0.2779   0.9970   0.2691   8.0763   1.7687   9.6602   1.3927 -1.583913 2.251224 
1 1 1   17   33    8 f   5.4638   1.3008   0.3047   0.1816   0.4975   0.2567   0.1114   0.2570   6.5410   1.8685   4.3866   1.8101 2.154409 2.601534 
1 1 1   17   33    9 o   6.4196   1.2908   0.4803   0.1759   0.5622   0.2437   0.3913   0.2540   6.9818   1.7479   5.8575   1.8999 1.124274 2.581642 
1 1 1   17   33   10 o   4.8353   1.2939   0.2101   0.1789   0.3209   0.2420   0.0767   0.2655   5.3999   1.8544   4.2708   1.8051 1.129144 2.587858 
1 1 1   17   33   11 o   4.3725   1.2536   0.1329   0.1709   0.1165   0.2401   0.1497   0.2433   4.2860   1.7557   4.4590   1.7898 -0.1730528 2.507181 
1 1 1   17   33   12 o   14.185   0.6183   2.0761   0.1753   1.9896   0.2461   2.1652   0.2498   13.878   0.8868   14.491   0.8618 -0.6123362 1.236562 
1 1 1   17   33   13 o   4.8719   1.2746   0.2418   0.1644   0.2358   0.2286   0.2483   0.2367   4.8238   1.7864   4.9201   1.8186 -0.9629917E-01 2.549271 
1 1 1   17   33   14 o   5.7296   1.2484   0.3840   0.1571   0.3999   0.2166   0.3664   0.2282   5.8475   1.7315   5.6118   1.7989 0.2356896 2.496828 
1 1 1   17   33   15 o   4.2971   1.1807   0.1405   0.1534   0.2681   0.2159   0.0102   0.2181   4.9498   1.7463   3.6443   1.5897 1.305483 2.361493 
1 1 1   17   33   16 f   12.689   0.6212   1.6744   0.1574   1.5654   0.2229   1.7828   0.2222   12.260   0.9089   13.118   0.8470 -0.8581104 1.242411 
1 1 1   17   33   17 o   5.1827   1.1955   0.3074   0.1449   0.2333   0.2034   0.3839   0.2064   4.6729   1.6901   5.6926   1.6912 -1.019690 2.390964 
1 1 1   17   33   18 o   8.7237   0.8197   0.8194   0.1426   0.8509   0.1971   0.7848   0.2065   8.9280   1.1039   8.5194   1.2120 0.4085979 1.639310 
1 1 1   17   33   19 o   3.9625   1.1292   0.1188   0.1380   0.0797   0.1899   0.1626   0.2009   3.7150   1.5458   4.2100   1.6465 -0.4950957 2.258435 
1 1 1   17   33   20 o   10.922   0.6021   1.2508   0.1309   1.1511   0.1886   1.3435   0.1818   10.473   0.9006   11.371   0.7995 -0.8985214 1.204267 
1 1 1   17   33   21 o   11.090   0.5981   1.2802   0.1320   1.3443   0.1986   1.2294   0.1766   11.319   0.8774   10.860   0.8131 0.4583998 1.196237 
1 1 1   17   33   22 o   12.646   0.4849   1.6506   0.1225   1.6362   0.1766   1.6639   0.1702   12.583   0.7016   12.708   0.6696 -0.1243629 0.9698555 
1 1 1   17   33   23 o   3.8951   1.0307   0.1409   0.1140   0.0455   0.1617   0.2353   0.1608   3.2944   1.4011   4.4958   1.5120 -1.201469 2.061368 
1 1 1   17   33   24 o   8.9292   0.6305   0.8469   0.1125   0.8251   0.1551   0.8712   0.1634   8.8149   0.8797   9.0435   0.9035 -0.2286329 1.261018 
1 1 1   17   33   25 o   5.4625   0.8978   0.3499   0.1027   0.2035   0.1432   0.5046   0.1473   4.1676   1.4268   6.7574   1.0900 -2.589767 1.795511 
1 1 1   17   33   26 o   5.5259   0.9051   0.3652   0.0983   0.3302   0.1380   0.4012   0.1401   5.2225   1.3200   5.8292   1.2386 -0.6067290 1.810136 
1 1 1   17   33   27 o   3.9567   0.9692   0.1865   0.0943   0.2215   0.1338   0.1519   0.1329   4.2361   1.3791   3.6774   1.3622 0.5587609 1.938396 
1 1 1   17   33   28 o   5.1133   0.8777   0.3205   0.0891   0.2889   0.1261   0.3520   0.1260   4.8216   1.2842   5.4051   1.1969 -0.5834961 1.755480 
1 1 1   17   33   29 o   4.1668   0.9213   0.2164   0.0878   0.1581   0.1252   0.2725   0.1230   3.6600   1.3261   4.6735   1.2794 -1.013555 1.842630 
1 1 1   17   33   30 o   5.4002   0.7825   0.3465   0.0832   0.2372   0.1172   0.4574   0.1181   4.3669   1.2677   6.4335   0.9176 -2.066592 1.564974 
1 1 1   17   33   31 o   7.7471   0.5451   0.6514   0.0831   0.5318   0.1187   0.7663   0.1163   6.9848   0.8494   8.5093   0.6835 -1.524548 1.090194 
1 1 1   17   33   32 o   4.6294   0.7871   0.2549   0.0729   0.1959   0.1012   0.3186   0.1051   4.0195   1.1814   5.2392   1.0404 -1.219714 1.574150 
1 1 1   17   33   33 o   7.9944   0.4706   0.6821   0.0740   0.6170   0.1114   0.7335   0.0991   7.6047   0.7327   8.3842   0.5907 -0.7794657 0.9411449 
1 1 1   17   33   34 o   3.1955   0.7914   0.0920   0.0730   0.1992   0.1011  -0.0250   0.1056   4.0526   1.1775   2.3384   1.0575 1.714213 1.582715 
1 1 1   17   33   35 o   4.0976   0.8142   0.2025   0.0695   0.1995   0.0971   0.2057   0.0994   4.0695   1.1450   4.1257   1.1579 -0.5621576E-01 1.628426 
1 1 1   17   33   36 o   2.3585   0.7385  -0.0057   0.0690   0.0083   0.0992  -0.0189   0.0961   2.4522   1.0710   2.2648   1.0172 0.1873846 1.477071 
1 1 1   17   33   37 o   3.2625   0.7797   0.1213   0.0606   0.1307   0.0854   0.1117   0.0860   3.3599   1.1019   3.1651   1.1035 0.1947336 1.559456 
1 1 1   17   33   38 o   7.2313   0.4265   0.5484   0.0610   0.4493   0.0851   0.6527   0.0873   6.5324   0.6516   7.9302   0.5505 -1.397787 0.8530446 
1 1 1   17   33   39 o   2.6256   0.7220   0.0600   0.0545   0.0683   0.0780   0.0521   0.0762   2.7060   1.0335   2.5453   1.0084 0.1607172 1.443947 
1 1 1   17   33   40 o   5.8486   0.3983   0.3554   0.0466   0.3666   0.0669   0.3448   0.0649   5.9382   0.5630   5.7591   0.5636 0.1791148 0.7965965 
1 1 1   17   33   41 o   2.0535   0.6258   0.0037   0.0473   0.0221   0.0656  -0.0161   0.0682   2.1779   0.9077   1.9290   0.8619 0.2489508 1.251675 
1 1 1   17   33   42 o   4.5521   0.4562   0.2180   0.0415   0.2068   0.0584   0.2294   0.0590   4.4293   0.6589   4.6748   0.6311 -0.2455630 0.9124210 
1 1 1   17   33   43 o   2.6671   0.6564   0.0694   0.0438   0.1063   0.0662   0.0407   0.0583   3.0662   0.9675   2.2679   0.8872 0.7983556 1.312733 
1 1 1   17   34    0 o   10.530   0.7843   1.1765   0.2290   1.1765   0.2290   1.1765   0.2290   10.530   1.1092   10.530   1.1092 0.000000 0.000000 
1 1 1   17   34    1 o   5.4067   1.2697   0.3162   0.1687   0.4905   0.2472   0.1643   0.2308   6.3933   1.8362   4.4200   1.7542 1.973233 2.539453 
1 1 1   17   34    2 o   8.5680   0.9995   0.8083   0.1670   0.9089   0.2448   0.7207   0.2284   9.1509   1.3373   7.9851   1.4857 1.165767 1.998939 
1 1 1   17   34    3 o   3.9975   1.2022   0.0644   0.1682   0.0791   0.2435   0.0509   0.2326   4.0895   1.7285   3.9056   1.6714 0.1838403 2.404431 
1 1 1   17   34    4 o   15.256   0.6480   2.4239   0.1968   2.4369   0.2666   2.4082   0.2918   15.331   0.8696   15.181   0.9611 0.1501789 1.296088 
1 1 1   17   34    5 o   10.793   0.9351   1.2562   0.2010   1.3707   0.3014   1.1643   0.2699   11.220   1.3430   10.366   1.3017 0.8535480 1.870265 
1 1 1   17   34    6 o   4.7047   1.2498   0.1934   0.1759   0.3700   0.2369  -0.0235   0.2625   5.5979   1.8349   3.8116   1.6974 1.786276 2.499563 
1 1 1   17   34    7 o   4.7126   1.2942   0.2103   0.1789   0.2838   0.2342   0.1073   0.2774   5.0600   1.8154   4.3652   1.8449 0.6948376 2.588319 
1 1 1   17   34    8 o   4.0823   1.1887   0.1104   0.1570   0.1328   0.2157   0.0853   0.2289   4.1574   1.6783   4.0072   1.6840 0.1502233 2.377485 
1 1 1   17   34    9 o   6.6716   1.1325   0.5192   0.1492   0.4604   0.2030   0.5883   0.2200   6.2486   1.6133   7.0947   1.5899 -0.8460679 2.265067 
1 1 1   17   34   10 o   3.0553   1.0068  -0.1390   0.1499  -0.1389   0.2064  -0.1392   0.2180   3.0076   1.4025   3.1031   1.4448 -0.9542394E-01 2.013595 
1 1 1   17   34   11 o   6.0619   1.1626   0.4446   0.1469   0.5219   0.1992   0.3524   0.2175   6.6914   1.5222   5.4325   1.7577 1.258888 2.325209 
1 1 1   17   34   12 f   4.8642   1.1546   0.2610   0.1387   0.1463   0.1941   0.3805   0.1982   4.0885   1.6131   5.6400   1.6522 -1.551500 2.309116 
1 1 1   17   34   13 o   3.8688   1.0954   0.1025   0.1338   0.2018   0.1881   0.0009   0.1903   4.3858   1.6212   3.3518   1.4734 1.033948 2.190720 
1 1 1   17   34   14 o   5.4711   1.1339   0.3574   0.1322   0.3263   0.1832   0.3912   0.1911   5.2346   1.6009   5.7076   1.6063 -0.4729471 2.267862 
1 1 1   17   34   15 o   3.6048   1.0648   0.0702   0.1295   0.1161   0.1790   0.0199   0.1876   3.8142   1.5333   3.3953   1.4779 0.4188995 2.129561 
1 1 1   17   34   16 f   4.5339   1.1292   0.2313   0.1282   0.1910   0.1806   0.2722   0.1820   4.2580   1.5855   4.8098   1.6083 -0.5517173 2.258442 
1 1 1   17   34   17 o   3.1076   0.9807  -0.0228   0.1238  -0.0492   0.1712   0.0061   0.1792   2.9620   1.3425   3.2532   1.4299 -0.2912660 1.961373 
1 1 1   17   34   18 o   3.6932   1.0217   0.0990   0.1179   0.2172   0.1661  -0.0209   0.1673   4.3572   1.5324   3.0293   1.3519 1.327908 2.043440 
1 1 1   17   34   19 o   3.6416   1.0020   0.0594   0.1161  -0.0897   0.1529   0.2623   0.1784   2.6229   1.2170   4.6604   1.5923 -2.037466 2.004076 
1 1 1   17   34   20 o   4.9168   1.0076   0.2942   0.1049   0.3126   0.1496   0.2764   0.1471   5.0661   1.4199   4.7676   1.4300 0.2985487 2.015216 
1 1 1   17   34   21 o   3.3692   0.9603   0.0881   0.1022   0.0273   0.1459   0.1466   0.1432   3.0203   1.3087   3.7182   1.4057 -0.6979239 1.920606 
1 1 1   17   34   22 o   6.7191   0.7486   0.5103   0.0967   0.4168   0.1358   0.6067   0.1378   5.9718   1.1790   7.4664   0.9229 -1.494635 1.497234 
1 1 1   17   34   23 f   3.2698   0.9333   0.0927   0.0951   0.1247   0.1342   0.0605   0.1347   3.4704   1.3482   3.0692   1.2908 0.4011981 1.866506 
1 1 1   17   34   24 o   2.7690   0.8578   0.0122   0.0920   0.0560   0.1305  -0.0311   0.1297   2.9884   1.2643   2.5495   1.1596 0.4389346 1.715519 
1 1 1   17   34   25 o   3.2457   0.8980   0.0999   0.0873   0.0460   0.1247   0.1516   0.1221   2.8887   1.2297   3.6027   1.3091 -0.7140119 1.796069 
1 1 1   17   34   26 o   2.3813   0.7709  -0.0599   0.0849   0.0173   0.1212  -0.1343   0.1189   2.7036   1.1822   2.0589   0.9898 0.6446369 1.541816 
1 1 1   17   34   27 o   2.8675   0.8461   0.0543   0.0810   0.0414   0.1140   0.0674   0.1150   2.7811   1.1795   2.9538   1.2133 -0.1727276 1.692134 
1 1 1   17   34   28 o   2.7918   0.8071   0.0283   0.0783   0.1293   0.1117  -0.0695   0.1099   3.3980   1.2503   2.1857   1.0208 1.212302 1.614117 
1 1 1   17   34   29 o   2.6775   0.7895   0.0274   0.0746  -0.0438   0.1066   0.0956   0.1044   2.2615   1.0361   3.0935   1.1915 -0.8319736 1.578960 
1 1 1   17   34   30 o   2.4719   0.7851  -0.0233   0.0814   0.0223   0.1194  -0.0628   0.1112   2.7147   1.1802   2.2292   1.0357 0.4854851 1.570152 
1 1 1   17   34   31 o   3.3560   0.8546   0.1268   0.0734   0.1321   0.1050   0.1217   0.1028   3.4046   1.2162   3.3074   1.2009 0.9716392E-01 1.709226 
1 1 1   17   34   32 o   2.5604   0.7782   0.0188   0.0729  -0.0175   0.1058   0.0515   0.1007   2.3775   1.0677   2.7432   1.1325 -0.3656604 1.556441 
1 1 1   17   34   33 o   3.9037   0.7668   0.1804   0.0629   0.1441   0.0882   0.2180   0.0897   3.5019   1.1180   4.3055   1.0498 -0.8036737 1.533657 
1 1 1   17   34   34 o   5.0148   0.6062   0.2776   0.0591   0.3137   0.0848   0.2434   0.0825   5.3971   0.7854   4.6324   0.9237 0.7646508 1.212461 
1 1 1   17   34   35 o   2.4612   0.7039   0.0354   0.0555   0.0756   0.0789  -0.0041   0.0782   2.7812   1.0455   2.1413   0.9428 0.6398709 1.407830 
1 1 1   17   34   36 o   3.1638   0.7066   0.1133   0.0509   0.1384   0.0720   0.0882   0.0719   3.4566   0.9903   2.8710   1.0083 0.5856040 1.413289 
1 1 1   17   34   37 f   2.2680   0.6497   0.0194   0.0493  -0.0330   0.0698   0.0717   0.0697   1.8504   0.8439   2.6857   0.9879 -0.8353513 1.299317 
1 1 1   17   34   38 o   2.9394   0.6700   0.0953   0.0456   0.0732   0.0644   0.1176   0.0645   2.6690   0.9523   3.2098   0.9428 -0.5408149 1.340074 
1 1 1   17   34   39 o   1.9125   0.5970  -0.0085   0.0448  -0.0021   0.0631  -0.0150   0.0637   1.9541   0.8539   1.8708   0.8345 0.8332980E-01 1.193924 
1 1 1   17   34   40 o   2.3173   0.6260   0.0433   0.0416   0.0188   0.0591   0.0675   0.0585   2.0666   0.8611   2.5681   0.9088 -0.5015256 1.251965 
1 1 1   17   34   41 o   4.1815   0.4398   0.1832   0.0368   0.1918   0.0527   0.1750   0.0513   4.2791   0.6153   4.0839   0.6286 0.1952190 0.8796319 
1 1 1   17   35    0 o   3.9506   1.3770   0.2574   0.1824   0.2574   0.1824   0.2574   0.1824   3.9506   1.9474   3.9506   1.9474 0.000000 0.000000 
1 1 1   17   35    1 o   3.5771   1.0666   0.0597   0.1316   0.0143   0.1859   0.1052   0.1862   3.3592   1.4666   3.7950   1.5491 -0.4357729 2.133166 
1 1 1   17   35    2 o   4.0646   1.1024   0.1455   0.1314   0.0448   0.1868   0.2441   0.1849   3.4996   1.4978   4.6297   1.6179 -1.130080 2.204735 
1 1 1   17   35    3 o   8.5741   0.7722   0.7934   0.1318   0.7067   0.1856   0.8815   0.1871   8.0672   1.1505   9.0811   1.0304 -1.013942 1.544463 
1 1 1   17   35    4 o   4.5795   1.0933   0.2150   0.1321   0.3861   0.1881   0.0486   0.1855   5.6543   1.5948   3.5047   1.4961 2.149573 2.186652 
1 1 1   17   35    5 o   4.0481   1.1111   0.1557   0.1288   0.1522   0.1795   0.1594   0.1851   4.0147   1.5591   4.0815   1.5836 -0.6681252E-01 2.222260 
1 1 1   17   35    6 o   9.5000   0.7763   0.9760   0.1447   0.9726   0.2267   0.9783   0.1879   9.4140   1.2042   9.5860   0.9800 -0.1719799 1.552561 
1 1 1   17   35    7 o   7.5586   0.8911   0.6396   0.1320   0.6654   0.1875   0.6142   0.1857   7.7795   1.2051   7.3377   1.3131 0.4418073 1.782270 
1 1 1   17   35    8 f   3.8426   1.1102   0.1137   0.1351   0.1218   0.1991   0.1068   0.1838   3.9212   1.6014   3.7639   1.5381 0.1572397 2.220429 
1 1 1   17   35    9 o   6.3340   1.1373   0.5058   0.1436   0.5541   0.1814   0.4248   0.2350   6.9145   1.3599   5.7536   1.8234 1.160825 2.274678 
1 1 1   17   35   10 o   6.7321   1.0355   0.5364   0.1347   0.5093   0.1794   0.5715   0.2040   6.5743   1.4052   6.8899   1.5214 -0.3155646 2.071037 
1 1 1   17   35   11 o   2.7070   0.9110  -0.1793   0.1327  -0.2251   0.1754  -0.1179   0.2030   2.4435   1.1809   2.9705   1.3875 -0.5270572 1.821990 
1 1 1   17   35   12 o   3.5484   1.0587   0.0743   0.1275   0.0559   0.1683   0.0992   0.1954   3.3624   1.4297   3.7345   1.5618 -0.3721142 2.117404 
1 1 1   17   35   13 o   4.6811   1.0884   0.2679   0.1191   0.2247   0.1684   0.3112   0.1686   4.3587   1.5417   5.0035   1.5368 -0.6448870 2.176867 
1 1 1   17   35   14 o   4.2099   1.0581   0.2082   0.1123   0.1935   0.1579   0.2233   0.1596   4.1025   1.4889   4.3173   1.5037 -0.2147737 2.116124 
1 1 1   17   35   15 o   3.2224   0.9365   0.0238   0.1093   0.1821   0.1530  -0.1411   0.1562   3.9888   1.4639   2.4560   1.1684 1.532803 1.873006 
1 1 1   17   35   16 o   10.510   0.5242   1.1670   0.1101   1.2322   0.1567   1.1036   0.1547   10.813   0.7246   10.208   0.7577 0.6042624 1.048433 
1 1 1   17   35   17 o   3.6226   0.9776   0.1374   0.1016   0.0763   0.1470   0.1931   0.1404   3.2461   1.3560   3.9991   1.4087 -0.7530150 1.955294 
1 1 1   17   35   18 o   6.6109   0.7467   0.4967   0.0964   0.4498   0.1330   0.5489   0.1401   6.2125   1.1101   7.0094   0.9991 -0.7968717 1.493455 
1 1 1   17   35   19 o   4.3401   0.9771   0.2247   0.0979   0.1404   0.1274   0.3462   0.1530   3.5275   1.3281   5.1526   1.4334 -1.625161 1.954140 
1 1 1   17   35   20 o   3.2184   0.9108   0.0898   0.0928   0.0165   0.1376   0.1511   0.1257   2.8313   1.2483   3.6055   1.3266 -0.7741830 1.821528 
1 1 1   17   35   21 o   7.1476   0.5990   0.5560   0.0855   0.5191   0.1191   0.5953   0.1228   6.8907   0.8645   7.4044   0.8294 -0.5136452 1.198045 
1 1 1   17   35   22 o   3.2370   0.8897   0.1059   0.0828   0.1207   0.1170   0.0911   0.1172   3.3456   1.2692   3.1284   1.2473 0.2171469 1.779452 
1 1 1   17   35   23 o   2.4230   0.7786  -0.0314   0.0825  -0.0375   0.1153  -0.0250   0.1181   2.3809   1.0856   2.4650   1.1163 -0.8414292E-01 1.557161 
1 1 1   17   35   24 o   3.1528   0.8249   0.0858   0.0765  -0.0095   0.1080   0.1821   0.1085   2.4407   1.0876   3.8649   1.2406 -1.424195 1.649850 
1 1 1   17   35   25 o   7.4457   0.4907   0.5885   0.0722   0.4786   0.1003   0.7067   0.1039   6.6875   0.7495   8.2038   0.6334 -1.516299 0.9813239 
1 1 1   17   35   26 o   3.2689   0.8609   0.1116   0.0773   0.0679   0.1089   0.1559   0.1097   2.9157   1.1865   3.6222   1.2478 -0.7064884 1.721895 
1 1 1   17   35   27 o   2.6708   0.8029   0.0260   0.0772  -0.0275   0.1115   0.0751   0.1069   2.3871   1.0826   2.9545   1.1860 -0.5673780 1.605852 
1 1 1   17   35   28 o   3.4097   0.8277   0.1277   0.0727   0.0582   0.1036   0.1950   0.1020   2.8115   1.1527   4.0078   1.1882 -1.196339 1.655408 
1 1 1   17   35   29 o   2.4860   0.7657   0.0100   0.0719  -0.0142   0.1073   0.0298   0.0969   2.4093   1.0786   2.5627   1.0872 -0.1534009 1.531461 
1 1 1   17   35   30 o   3.9019   0.7720   0.1798   0.0632   0.2154   0.0915   0.1474   0.0873   4.2668   1.0729   3.5370   1.1103 0.7297091 1.543990 
1 1 1   17   35   31 o   2.3662   0.7075   0.0102   0.0602   0.0638   0.0862  -0.0408   0.0842   2.7251   1.0752   2.0072   0.9199 0.7178125 1.415009 
1 1 1   17   35   32 o   5.0805   0.5483   0.2795   0.0536   0.3452   0.0782   0.2216   0.0735   5.7103   0.6851   4.4507   0.8563 1.259611 1.096607 
1 1 1   17   35   33 o   2.0691   0.6464  -0.0075   0.0525  -0.0072   0.0743  -0.0078   0.0742   2.0719   0.9150   2.0663   0.9132 0.5620480E-02 1.292736 
1 1 1   17   35   34 o   2.9499   0.6970   0.0962   0.0483   0.1001   0.0680   0.0921   0.0688   2.9954   0.9828   2.9044   0.9886 0.9105945E-01 1.394008 
1 1 1   17   35   35 o   2.6293   0.6773   0.0684   0.0466   0.0823   0.0659   0.0544   0.0660   2.7799   0.9663   2.4788   0.9492 0.3010871 1.354573 
1 1 1   17   35   36 o   2.5858   0.6593   0.0661   0.0441   0.0824   0.0630   0.0505   0.0617   2.7696   0.9460   2.4020   0.9187 0.3676796 1.318677 
1 1 1   17   35   37 o   3.3394   0.6081   0.1263   0.0410   0.1370   0.0576   0.1154   0.0583   3.4883   0.8352   3.1905   0.8841 0.2977877 1.216238 
1 1 1   17   35   38 o   2.1113   0.6029   0.0249   0.0402   0.0472   0.0571   0.0029   0.0567   2.3249   0.8852   1.8977   0.8189 0.4271808 1.205891 
1 1 1   17   36    0 o   2.4728   1.0830   0.0746   0.1465   0.0746   0.1465   0.0746   0.1465   2.4728   1.5315   2.4728   1.5315 0.000000 0.000000 
1 1 1   17   36    1 o   3.6234   0.9935   0.1330   0.1030   0.1290   0.1451   0.1370   0.1462   3.5953   1.4008   3.6516   1.4093 -0.5631495E-01 1.987065 
1 1 1   17   36    2 o   3.4687   0.9645   0.1069   0.1012   0.1676   0.1412   0.0428   0.1451   3.8530   1.4067   3.0845   1.3200 0.7685492 1.929047 
1 1 1   17   36    3 o   4.8095   0.9699   0.2816   0.1026   0.3867   0.1471   0.1822   0.1431   5.6580   1.3221   3.9611   1.4193 1.696855 1.939708 
1 1 1   17   36    4 o   5.2239   0.9685   0.3359   0.1026   0.3175   0.1454   0.3541   0.1447   5.0635   1.3927   5.3843   1.3462 -0.3207941 1.936962 
1 1 1   17   36    5 o   3.4003   0.9714   0.0990   0.1024   0.0701   0.1420   0.1304   0.1479   3.2019   1.3348   3.5988   1.4118 -0.3969567 1.942888 
1 1 1   17   36    6 o   2.6260   0.8388  -0.0838   0.1014   0.0644   0.1431  -0.2334   0.1438   3.1696   1.3317   2.0824   1.0203 1.087229 1.677617 
1 1 1   17   36    7 o   3.4275   0.9673   0.1045   0.1022   0.0492   0.1451   0.1588   0.1439   3.0931   1.3218   3.7619   1.4127 -0.6687942 1.934640 
1 1 1   17   36    8 o   3.3916   0.9559   0.1025   0.0995   0.0495   0.1393   0.1576   0.1421   3.0460   1.2982   3.7373   1.4034 -0.6913276 1.911771 
1 1 1   17   36    9 o   7.0492   0.7196   0.5553   0.1011   0.6154   0.1451   0.4985   0.1409   7.4515   0.9737   6.6469   1.0598 0.8045549 1.439194 
1 1 1   17   36   10 o   4.6455   0.9828   0.2809   0.1011   0.3272   0.1327   0.2171   0.1559   5.1429   1.2914   4.1481   1.4819 0.9948115 1.965575 
1 1 1   17   36   11 o   4.6448   0.9777   0.2757   0.0978   0.2427   0.1353   0.3119   0.1416   4.3578   1.3839   4.9319   1.3814 -0.5740771 1.955331 
1 1 1   17   36   12 o   3.0337   0.9206   0.0483   0.1001   0.0219   0.1364   0.0793   0.1474   2.8485   1.2497   3.2190   1.3520 -0.3704989 1.841162 
1 1 1   17   36   13 o   2.8413   0.8731   0.0066   0.0970   0.0978   0.1373  -0.0843   0.1371   3.2738   1.3322   2.4087   1.1290 0.8650374 1.746252 
1 1 1   17   36   14 o   3.1748   0.9420   0.0715   0.1014   0.0364   0.1384   0.1122   0.1491   2.9351   1.2732   3.4145   1.3888 -0.4794152 1.884054 
1 1 1   17   36   15 o   7.9424   0.6111   0.6933   0.0963   0.7379   0.1317   0.6421   0.1412   8.2693   0.7964   7.6154   0.9270 0.6539087 1.222168 
1 1 1   17   36   16 o   4.6530   0.9573   0.2759   0.0949   0.2450   0.1331   0.3078   0.1352   4.3785   1.3700   4.9275   1.3376 -0.5490689 1.914690 
1 1 1   17   36   17 o   3.1833   0.8654   0.0386   0.0911  -0.1136   0.1228   0.2249   0.1358   2.1656   1.0324   4.2011   1.3892 -2.035453 1.730867 
1 1 1   17   36   18 o   3.4506   0.9273   0.1304   0.0892   0.1542   0.1219   0.1031   0.1309   3.6230   1.3089   3.2781   1.3139 0.3449163 1.854615 
1 1 1   17   36   19 o   3.0478   0.8898   0.0716   0.0888   0.0992   0.1185   0.0360   0.1343   3.1920   1.2599   2.9035   1.2567 0.2884972 1.779543 
1 1 1   17   36   20 o   2.2256   0.7409  -0.0983   0.0850  -0.0438   0.1273  -0.1421   0.1142   2.4714   1.1320   1.9797   0.9561 0.4916764 1.481768 
1 1 1   17   36   21 o   6.1115   0.6286   0.4101   0.0768   0.4206   0.1103   0.4001   0.1071   6.1864   0.8912   6.0365   0.8867 0.1499109 1.257161 
1 1 1   17   36   22 o   6.7835   0.5819   0.5005   0.0784   0.4842   0.1167   0.5139   0.1058   6.6460   0.8780   6.9211   0.7640 -0.2751403 1.163866 
1 1 1   17   36   23 o   5.9402   0.6590   0.3961   0.0761   0.4297   0.1061   0.3605   0.1092   6.2820   0.8443   5.5984   1.0121 0.6835380 1.318071 
1 1 1   17   36   24 o   2.9491   0.8375   0.0745   0.0755   0.0634   0.1092   0.0847   0.1045   2.8874   1.1837   3.0109   1.1851 -0.1235757 1.674993 
1 1 1   17   36   25 o   2.5766   0.7629   0.0275   0.0685  -0.0260   0.0988   0.0771   0.0952   2.2588   1.0220   2.8943   1.1329 -0.6354811 1.525817 
1 1 1   17   36   26 o   2.6230   0.7634   0.0294   0.0674   0.0966   0.0991  -0.0284   0.0920   3.0779   1.1680   2.1681   0.9834 0.9098322 1.526845 
1 1 1   17   36   27 o   2.2871   0.7033   0.0014   0.0611  -0.0314   0.0873   0.0330   0.0856   2.0951   0.9524   2.4791   1.0352 -0.3839905 1.406683 
1 1 1   17   36   28 o   2.8339   0.7531   0.0787   0.0587   0.0564   0.0874   0.0970   0.0791   2.6745   1.0732   2.9933   1.0570 -0.3188329 1.506261 
1 1 1   17   36   29 o   4.3776   0.6035   0.2143   0.0515   0.1716   0.0733   0.2561   0.0725   3.8590   0.9536   4.8962   0.7401 -1.037258 1.207072 
1 1 1   17   36   30 o   2.7206   0.7112   0.0729   0.0515   0.0845   0.0734   0.0616   0.0724   2.8394   1.0164   2.6017   0.9950 0.2377734 1.422332 
1 1 1   17   36   31 o   2.1526   0.6503   0.0120   0.0496   0.0084   0.0707   0.0156   0.0697   2.1318   0.9172   2.1735   0.9220 -0.4169512E-01 1.300515 
1 1 1   17   36   32 o   2.0447   0.6275   0.0000   0.0483  -0.0232   0.0703   0.0207   0.0663   1.9152   0.8647   2.1743   0.9098 -0.2591209 1.255098 
1 1 1   17   36   33 o   2.2741   0.6549   0.0311   0.0468   0.0457   0.0693   0.0187   0.0635   2.4254   0.9615   2.1229   0.8893 0.3025534 1.309721 
1 1 1   17   36   34 o   1.8403   0.5793  -0.0184   0.0438   0.0088   0.0623  -0.0452   0.0617   2.0250   0.8657   1.6555   0.7700 0.3695416 1.158583 
1 1 1   17   36   35 o   3.4888   0.5638   0.1359   0.0385   0.1276   0.0542   0.1444   0.0548   3.3733   0.8120   3.6043   0.7825 -0.2310305 1.127627 
1 1 1   17   37    0 o   3.1182   1.1192   0.1668   0.1221   0.1668   0.1221   0.1668   0.1221   3.1182   1.5828   3.1182   1.5828 0.000000 0.000000 
1 1 1   17   37    1 o   3.8267   0.8847   0.1691   0.0849   0.2675   0.1205   0.0718   0.1197   4.6400   1.2641   3.0134   1.2381 1.626601 1.769417 
1 1 1   17   37    2 o   4.9582   0.8464   0.3014   0.0848   0.3857   0.1203   0.2178   0.1197   5.7414   1.0868   4.1749   1.2979 1.566507 1.692814 
1 1 1   17   37    3 o   6.0401   0.7185   0.4170   0.0840   0.3576   0.1185   0.4770   0.1191   5.5019   1.1159   6.5782   0.9053 -1.076338 1.436947 
1 1 1   17   37    4 o   3.5820   0.8917   0.1405   0.0849   0.0575   0.1192   0.2258   0.1208   2.9186   1.2202   4.2455   1.3007 -1.326941 1.783398 
1 1 1   17   37    5 o   6.1446   0.6782   0.4210   0.0833   0.4139   0.1184   0.4279   0.1173   6.0842   0.9731   6.2050   0.9448 -0.1207657 1.356301 
1 1 1   17   37    6 o   3.8381   0.8762   0.1717   0.0835   0.2667   0.1178   0.0757   0.1184   4.6467   1.2428   3.0295   1.2355 1.617278 1.752424 
1 1 1   17   37    7 o   3.0649   0.8717   0.0796   0.0833   0.1163   0.1170   0.0418   0.1186   3.3110   1.2653   2.8188   1.1995 0.4922776 1.743493 
1 1 1   17   37    8 f   6.0271   0.7226   0.4158   0.0832   0.5352   0.1204   0.3069   0.1150   7.0001   0.8602   5.0540   1.1613 1.946022 1.445224 
1 1 1   17   37    9 o   2.8995   0.8499   0.0559   0.0818   0.0180   0.1159   0.0936   0.1155   2.6618   1.1601   3.1373   1.2423 -0.4754608 1.699777 
1 1 1   17   37   10 o   3.0592   0.8608   0.0824   0.0800   0.0492   0.1124   0.1165   0.1139   2.8170   1.1817   3.3014   1.2521 -0.4844613 1.721648 
1 1 1   17   37   11 o   3.2457   0.8677   0.1063   0.0804   0.1589   0.1107   0.0474   0.1170   3.6504   1.2543   2.8410   1.1994 0.8093898 1.735455 
1 1 1   17   37   12 o   2.8972   0.8046   0.0464   0.0772   0.1512   0.1075  -0.0654   0.1110   3.5783   1.2349   2.2161   1.0316 1.362194 1.609115 
1 1 1   17   37   13 o   4.0186   0.8654   0.1942   0.0766   0.1530   0.1037   0.2435   0.1135   3.5926   1.2142   4.4446   1.2335 -0.8519850 1.730837 
1 1 1   17   37   14 o   2.3688   0.7527  -0.0214   0.0751   0.0059   0.1054  -0.0497   0.1070   2.4995   1.0975   2.2380   1.0305 0.2614164 1.505471 
1 1 1   17   37   15 o   2.5750   0.7800   0.0163   0.0737   0.0646   0.1041  -0.0323   0.1045   2.8588   1.1611   2.2912   1.0417 0.5675893 1.559929 
1 1 1   17   37   16 o   5.8832   0.6575   0.3851   0.0744   0.4765   0.1091   0.3055   0.1017   6.6291   0.8225   5.1373   1.0260 1.491848 1.314987 
1 1 1   17   37   17 o   6.0013   0.6295   0.3959   0.0755   0.3851   0.1070   0.4066   0.1067   5.9109   0.9049   6.0918   0.8755 -0.1809130 1.259087 
1 1 1   17   37   18 o   2.8779   0.8096   0.0441   0.0779  -0.0593   0.1112   0.1436   0.1091   2.2440   1.0400   3.5117   1.2411 -1.267722 1.619174 
1 1 1   17   37   19 o   3.2442   0.9043   0.1018   0.0849   0.0859   0.1099   0.1253   0.1338   3.0508   1.2104   3.4376   1.3437 -0.3868151 1.808508 
1 1 1   17   37   20 o   2.4290   0.7767  -0.0335   0.0826   0.0157   0.1145  -0.0869   0.1193   2.6371   1.1510   2.2210   1.0431 0.4160948 1.553391 
1 1 1   17   37   21 o   3.0113   0.8420   0.0832   0.0755   0.0700   0.1095   0.0951   0.1042   2.9336   1.1911   3.0891   1.1904 -0.1554699 1.683958 
1 1 1   17   37   22 o   5.8404   0.6197   0.3768   0.0702   0.4357   0.1013   0.3221   0.0975   6.3542   0.7968   5.3267   0.9492 1.027528 1.239305 
1 1 1   17   37   23 o   2.5215   0.7655   0.0212   0.0695   0.0326   0.0973   0.0094   0.0993   2.5846   1.0924   2.4585   1.0725 0.1261926 1.530921 
1 1 1   17   37   24 o   2.3853   0.7121   0.0043   0.0618   0.0743   0.0899  -0.0585   0.0851   2.8379   1.1030   1.9328   0.9010 0.9050639 1.424196 
1 1 1   17   37   25 o   5.3453   0.5354   0.3067   0.0569   0.2995   0.0843   0.3128   0.0772   5.2661   0.8002   5.4245   0.7116 -0.1584315 1.070808 
1 1 1   17   37   26 o   2.8414   0.7423   0.0817   0.0559   0.0758   0.0807   0.0872   0.0775   2.7947   1.0560   2.8881   1.0436 -0.9342647E-01 1.484655 
1 1 1   17   37   27 o   5.1056   0.4966   0.2764   0.0505   0.2804   0.0748   0.2731   0.0686   5.1277   0.7292   5.0836   0.6744 0.4410410E-01 0.9932969 
1 1 1   17   37   28 f   3.9540   0.6495   0.1767   0.0505   0.2134   0.0748   0.1460   0.0685   4.3467   0.8907   3.5612   0.9454 0.7855310 1.298918 
1 1 1   17   37   29 o   2.1993   0.6523   0.0063   0.0523   0.0587   0.0709  -0.0559   0.0773   2.5611   0.9832   1.8375   0.8574 0.7236028 1.304558 
1 1 1   17   37   30 o   1.7946   0.5859  -0.0466   0.0497  -0.0743   0.0703  -0.0190   0.0702   1.6495   0.7843   1.9397   0.8705 -0.2902805 1.171704 
1 1 1   17   37   31 o   1.9231   0.6026  -0.0116   0.0463  -0.0273   0.0664   0.0033   0.0646   1.8321   0.8323   2.0141   0.8717 -0.1819741 1.205229 
1 1 1   17   37   32 o   3.3093   0.8983   0.1111   0.0814   0.0921   0.1029   0.1429   0.1332   3.0588   1.1822   3.5598   1.3528 -0.5009501 1.796555 
1 1 1   17   38    0 o   5.3447   0.7685   0.3347   0.1029   0.3347   0.1029   0.3347   0.1029   5.3447   1.0868   5.3447   1.0868 0.000000 0.000000 
1 1 1   17   38    1 o   4.6577   0.7629   0.2567   0.0750   0.3757   0.1068   0.1411   0.1053   5.8316   0.9160   3.4837   1.2204 2.347916 1.525874 
1 1 1   17   38    2 o   8.5854   0.4427   0.7723   0.0759   0.7584   0.1042   0.7881   0.1108   8.5118   0.6120   8.6589   0.6399 -0.1470308 0.8854494 
1 1 1   17   38    3 o   4.5755   0.7645   0.2514   0.0749   0.3637   0.1043   0.1318   0.1077   5.7423   0.9081   3.4088   1.2301 2.333471 1.529051 
1 1 1   17   38    4 o   3.5559   0.8576   0.1455   0.0758   0.0913   0.1075   0.1993   0.1070   3.0768   1.2042   4.0350   1.2214 -0.9581761 1.715177 
1 1 1   17   38    5 o   4.7337   0.7851   0.2673   0.0744   0.1929   0.1036   0.3463   0.1068   3.9812   1.2013   5.4862   1.0110 -1.505066 1.570104 
1 1 1   17   38    6 o   2.4335   0.7673  -0.0098   0.0759  -0.0175   0.1073  -0.0021   0.1074   2.3924   1.0747   2.4746   1.0954 -0.8219218E-01 1.534529 
1 1 1   17   38    7 o   3.0848   0.8442   0.0940   0.0743   0.0923   0.1041   0.0957   0.1060   3.0667   1.1880   3.1029   1.1997 -0.3619623E-01 1.688375 
1 1 1   17   38    8 o   4.5096   0.7526   0.2407   0.0723   0.3493   0.1020   0.1312   0.1024   5.6289   0.9060   3.3902   1.2020 2.238756 1.505233 
1 1 1   17   38    9 o   3.7258   0.8331   0.1640   0.0750   0.0815   0.1094   0.2372   0.1030   3.0164   1.2043   4.4352   1.1514 -1.418767 1.666164 
1 1 1   17   38   10 o   2.9059   0.8265   0.0709   0.0736   0.0760   0.1051   0.0659   0.1031   2.9498   1.1794   2.8620   1.1583 0.8778262E-01 1.653035 
1 1 1   17   38   11 o   2.0773   0.6910  -0.0811   0.0735  -0.0632   0.1055  -0.0980   0.1025   2.1635   1.0065   1.9912   0.9469 0.1722926 1.381911 
1 1 1   17   38   12 o   3.4245   0.8478   0.1349   0.0716   0.1306   0.0973   0.1401   0.1059   3.3737   1.1741   3.4753   1.2232 -0.1015821 1.695505 
1 1 1   17   38   13 f   2.7231   0.8092   0.0321   0.0773  -0.0259   0.1097   0.0893   0.1089   2.3760   1.0758   3.0702   1.2091 -0.6941905 1.618469 
1 1 1   17   38   14 o   2.8056   0.8072   0.0440   0.0755  -0.0292   0.1068   0.1171   0.1068   2.3296   1.0575   3.2816   1.2197 -0.9519055 1.614323 
1 1 1   17   38   15 o   2.6753   0.8096   0.0059   0.0821   0.0946   0.1163  -0.0824   0.1160   3.1481   1.2465   2.2024   1.0333 0.9457264 1.619111 
1 1 1   17   38   16 o   2.5586   0.7871   0.0149   0.0751   0.0118   0.1099   0.0176   0.1030   2.5742   1.1256   2.5430   1.1007 0.3121448E-01 1.574285 
1 1 1   17   38   17 o   3.8710   0.8145   0.1793   0.0694   0.1335   0.0979   0.2257   0.0985   3.4022   1.1780   4.3397   1.1252 -0.9374478 1.629045 
1 1 1   17   38   18 o   4.5414   0.7228   0.2395   0.0665   0.3137   0.0945   0.1669   0.0935   5.3466   0.8840   3.7362   1.1439 1.610341 1.445687 
1 1 1   17   38   19 o   4.9105   0.6748   0.2745   0.0638   0.2612   0.0886   0.2889   0.0921   4.7802   0.9605   5.0408   0.9480 -0.2606215 1.349532 
1 1 1   17   38   20 o   2.7258   0.7489   0.0648   0.0595   0.0893   0.0823   0.0378   0.0861   2.9320   1.0737   2.5197   1.0443 0.4123080 1.497791 
1 1 1   17   38   21 o   4.3198   0.6768   0.2167   0.0573   0.1722   0.0822   0.2587   0.0799   3.8270   1.0444   4.8125   0.8610 -0.9855490 1.353599 
1 1 1   17   38   22 o   2.5543   0.7441   0.0288   0.0636  -0.0193   0.0863   0.0859   0.0941   2.1477   0.9642   2.9608   1.1336 -0.8131168 1.488214 
1 1 1   17   38   23 o   2.1438   0.6751  -0.0129   0.0586  -0.0171   0.0843  -0.0090   0.0816   2.1362   0.9562   2.1515   0.9532 -0.1535296E-01 1.350141 
1 1 1   17   38   24 o   2.5295   0.7198   0.0399   0.0571   0.0815   0.0841   0.0043   0.0779   2.8675   1.0791   2.1916   0.9530 0.6759439 1.439676 
1 1 1   17   38   25 o   2.8816   0.7215   0.0827   0.0543   0.0401   0.0757   0.1279   0.0780   2.4368   0.9899   3.3265   1.0499 -0.8897841 1.442954 
1 1 1   17   38   26 o   2.2384   0.6714   0.0125   0.0535   0.0435   0.0745  -0.0205   0.0770   2.4545   0.9882   2.0223   0.9092 0.4322131 1.342876 
1 1 1   17   38   27 o   2.4920   0.6864   0.0491   0.0498   0.0267   0.0679   0.0750   0.0731   2.2436   0.9285   2.7404   1.0112 -0.4967651 1.372836 
1 1 1   17   38   28 o   2.8173   0.8581   0.0326   0.0853   0.0186   0.1083   0.0554   0.1386   2.5983   1.1267   3.0363   1.2946 -0.4380245 1.716245 
1 1 1   17   39    0 o   6.6792   0.4856   0.4728   0.0900   0.4728   0.0900   0.4728   0.0900   6.6792   0.6868   6.6792   0.6868 0.000000 0.000000 
1 1 1   17   39    1 o   3.5129   0.7888   0.1378   0.0673   0.0626   0.0943   0.2162   0.0962   2.7750   1.1140   4.2508   1.1171 -1.475841 1.577615 
1 1 1   17   39    2 o   3.0675   0.8087   0.0964   0.0675   0.0678   0.0964   0.1239   0.0946   2.8308   1.1306   3.3043   1.1567 -0.4734795 1.617495 
1 1 1   17   39    3 o   2.7662   0.7852   0.0575   0.0675   0.0232   0.0948   0.0929   0.0963   2.4993   1.0681   3.0331   1.1511 -0.5337653 1.570352 
1 1 1   17   39    4 o   2.9793   0.7975   0.0878   0.0662   0.0618   0.0964   0.1111   0.0911   2.7840   1.1227   3.1746   1.1329 -0.3906369 1.594924 
1 1 1   17   39    5 o   3.0705   0.7873   0.1011   0.0624   0.0975   0.0886   0.1045   0.0880   3.0385   1.1138   3.1025   1.1131 -0.6398964E-01 1.574633 
1 1 1   17   39    6 o   2.8306   0.7763   0.0738   0.0629   0.0844   0.0889   0.0631   0.0890   2.9204   1.1066   2.7408   1.0889 0.1796386 1.552521 
1 1 1   17   39    7 o   1.8722   0.6287  -0.0911   0.0642  -0.0735   0.0895  -0.1097   0.0922   1.9235   0.9034   1.8210   0.8745 0.1025426 1.257356 
1 1 1   17   39    8 o   5.7413   0.5526   0.3537   0.0634   0.3350   0.0868   0.3750   0.0927   5.5814   0.7778   5.9012   0.7851 -0.3197994 1.105143 
1 1 1   17   39    9 o   3.9154   0.7819   0.1828   0.0661   0.1291   0.0938   0.2356   0.0930   3.3536   1.1543   4.4771   1.0551 -1.123464 1.563803 
1 1 1   17   39   10 o   2.4357   0.7401   0.0172   0.0648   0.0074   0.0884   0.0286   0.0953   2.3323   1.0147   2.5391   1.0776 -0.2067890 1.480105 
1 1 1   17   39   11 o   2.2516   0.7012  -0.0085   0.0627  -0.0442   0.0899   0.0252   0.0873   2.0640   0.9481   2.4393   1.0333 -0.3753262 1.402324 
1 1 1   17   39   12 o   2.3879   0.7133   0.0175   0.0599  -0.0204   0.0840   0.0569   0.0856   2.1127   0.9498   2.6631   1.0644 -0.5503876 1.426564 
1 1 1   17   39   13 o   3.6217   0.7069   0.1506   0.0580   0.0692   0.0822   0.2312   0.0818   2.7417   1.0570   4.5017   0.9389 -1.760087 1.413743 
1 1 1   17   39   14 o   2.3773   0.6921   0.0280   0.0542  -0.0038   0.0755   0.0619   0.0780   2.1087   0.9274   2.6458   1.0276 -0.5371451 1.384177 
1 1 1   17   39   15 o   3.7175   0.6772   0.1595   0.0508   0.1699   0.0719   0.1492   0.0716   3.8446   0.9419   3.5904   0.9732 0.2541888 1.354349 
1 1 1   17   39   16 o   4.3304   0.5862   0.2061   0.0496   0.2471   0.0720   0.1692   0.0683   4.8055   0.7496   3.8553   0.9016 0.9502172 1.172487 
1 1 1   17   39   17 o   2.9543   0.6950   0.0949   0.0494   0.0633   0.0705   0.1254   0.0693   2.6051   0.9860   3.3035   0.9799 -0.6983767 1.390087 
1 1 1   17   39   18 o   2.3634   0.6660   0.0381   0.0484   0.0116   0.0688   0.0640   0.0681   2.1319   0.9106   2.5950   0.9721 -0.4631431 1.331984 
1 1 1   17   39   19 o   2.7748   0.7115   0.0783   0.0510   0.0674   0.0702   0.0904   0.0742   2.6443   0.9879   2.9053   1.0242 -0.2609968 1.422998 
1 1 1   17   39   20 o   2.6830   0.6616   0.0735   0.0449   0.1013   0.0628   0.0444   0.0643   3.0014   0.9416   2.3646   0.9296 0.6368172 1.323177 
1 1 1   17   39   21 o   2.1478   0.6181   0.0214   0.0437  -0.0142   0.0633   0.0538   0.0603   1.8696   0.8329   2.4260   0.9136 -0.5564402 1.236292 
1 1 1   17   39   22 o   2.0210   0.6077   0.0074   0.0436  -0.0125   0.0606   0.0287   0.0627   1.8413   0.8180   2.2006   0.8988 -0.3592710 1.215338 
1 1 1   17   39   23 o   2.4038   0.6616   0.0480   0.0458   0.0280   0.0740   0.0604   0.0583   2.3223   0.9657   2.4853   0.9045 -0.1630371 1.323127 
1 1 1   17   40    0 o   3.0591   0.8435   0.1358   0.0693   0.1358   0.0693   0.1358   0.0693   3.0591   1.1929   3.0591   1.1929 0.000000 0.000000 
1 1 1   17   40    1 o   2.1261   0.6520   0.0038   0.0513  -0.0048   0.0712   0.0130   0.0740   2.0470   0.9006   2.2053   0.9431 -0.1583507 1.304042 
1 1 1   17   40    2 o   1.9763   0.6277  -0.0203   0.0519  -0.0287   0.0738  -0.0121   0.0729   1.9317   0.8775   2.0209   0.8976 -0.8911800E-01 1.255303 
1 1 1   17   40    3 o   2.2917   0.6842   0.0178   0.0545  -0.0066   0.0765   0.0429   0.0778   2.1034   0.9286   2.4799   1.0050 -0.3765297 1.368304 
1 1 1   17   40    4 f   2.6188   0.7144   0.0566   0.0548   0.0211   0.0780   0.0912   0.0770   2.3115   0.9777   2.9261   1.0418 -0.6145055 1.428729 
1 1 1   17   40    5 o   2.4993   0.7102   0.0451   0.0546   0.0606   0.0775   0.0299   0.0769   2.6305   1.0238   2.3680   0.9845 0.2624400 1.420367 
1 1 1   17   40    6 o   1.8323   0.6034  -0.0652   0.0553  -0.1123   0.0786  -0.0191   0.0778   1.6227   0.7853   2.0420   0.9163 -0.4193519 1.206809 
1 1 1   17   40    7 o   2.3493   0.6881   0.0287   0.0534   0.0484   0.0747   0.0082   0.0763   2.4995   0.9961   2.1992   0.9496 0.3003445 1.376172 
1 1 1   17   40    8 o   2.4750   0.6772   0.0384   0.0518  -0.0187   0.0730   0.0966   0.0737   1.9790   0.8876   2.9710   1.0229 -0.9919990 1.354347 
1 1 1   17   40    9 o   2.6332   0.6949   0.0661   0.0495   0.0517   0.0704   0.0802   0.0697   2.4911   0.9746   2.7753   0.9906 -0.2841818 1.389713 
1 1 1   17   40   10 o   2.6988   0.6887   0.0742   0.0479   0.0632   0.0699   0.0839   0.0657   2.5993   0.9823   2.7984   0.9655 -0.1990910 1.377414 
1 1 1   17   40   11 o   2.0557   0.6265   0.0048   0.0471  -0.0091   0.0672   0.0182   0.0660   1.9620   0.8677   2.1494   0.9038 -0.1873393 1.252953 
1 1 1   17   40   12 o   4.6286   0.4791   0.2268   0.0442   0.2217   0.0644   0.2313   0.0609   4.5691   0.7048   4.6880   0.6491 -0.1189151 0.9581863 
1 1 1   17   40   13 o   2.9735   0.6575   0.0973   0.0459   0.1376   0.0639   0.0541   0.0661   3.4702   0.9094   2.4768   0.9498 0.9933553 1.314934 
1 1 1   17   40   14 o   3.1536   0.6329   0.1124   0.0423   0.0906   0.0593   0.1349   0.0603   2.8593   0.9168   3.4480   0.8727 -0.5886924 1.265762 
1 1 1   17   40   15 o   2.3674   0.6464   0.0445   0.0445   0.0684   0.0623   0.0194   0.0637   2.6031   0.9361   2.1316   0.8918 0.4715340 1.292852 
1 1 1   17   40   16 o   2.6335   0.6297   0.0665   0.0422   0.1137   0.0615   0.0244   0.0580   3.1629   0.9179   2.1040   0.8625 1.058903 1.259480 
1 1 1   17   40   17 o   4.0951   0.8693   0.2081   0.0820   0.2793   0.1112   0.1235   0.1213   4.8094   1.1666   3.3809   1.2891 1.428569 1.738591 
1 1 1   17   41    0 o   1.1477   0.5857  -0.1158   0.0854  -0.1158   0.0854  -0.1158   0.0854   1.1477   0.8284   1.1477   0.8284 0.000000 0.000000 
1 1 1   17   41    1 o   1.9747   0.6266  -0.0237   0.0521  -0.0525   0.0736   0.0052   0.0738   1.8013   0.8390   2.1481   0.9309 -0.3467685 1.253193 
1 1 1   17   41    2 o   2.9568   0.7061   0.0939   0.0502   0.0684   0.0689   0.1228   0.0734   2.6459   0.9807   3.2678   1.0162 -0.6218135 1.412223 
1 1 1   17   41    3 o   3.1842   0.6702   0.1138   0.0473   0.1515   0.0679   0.0783   0.0659   3.6339   0.9301   2.7345   0.9651 0.8993406 1.340313 
1 1 1   17   41    4 o   1.9992   0.6155   0.0001   0.0461   0.0066   0.0641  -0.0069   0.0664   2.0324   0.8739   1.9660   0.8669 0.6644547E-01 1.230930 
1 1 1   17   41    5 o   1.8806   0.5905  -0.0143   0.0450  -0.0337   0.0646   0.0039   0.0628   1.7678   0.8085   1.9933   0.8609 -0.2254591 1.181024 
1 1 1   18    1    0 o  274.978   2.0466  756.440   15.913  756.440   15.913  756.440   15.913  274.978   2.8943  274.978   2.8943 0.000000 0.000000 
1 1 1   18    1    1 o  392.694   2.0658  1542.33   16.225  1539.14   22.874  1545.55   23.017  392.286   2.9155  393.102   2.9276 -0.8157959 4.131692 
1 1 1   18    1    2 o  502.232   2.5428  2522.99   25.541  2528.03   36.210  2518.00   36.032  502.730   3.6014  501.733   3.5907 0.9976501 5.085565 
1 1 1   18    1    3 o   84.935   2.1550   71.585   3.6275   76.210   5.5829   68.206   4.7722   87.289   3.1979   82.580   2.8894 4.708939 4.309942 
1 1 1   18    1    4 o  556.630   2.7934  3099.23   31.097  3084.21   43.746  3114.56   44.213  555.268   3.9391  557.993   3.9617 -2.724609 5.586795 
1 1 1   18    1    5 o  162.428   1.6075  264.037   5.2179  269.357   7.2802  258.417   7.4825  164.113   2.2181  160.744   2.3275 3.368225 3.215091 
1 1 1   18    1    6 o  197.224   1.5798  386.534   6.0688  378.411   7.7095  399.767   9.8405  194.520   1.9817  199.929   2.4610 -5.409027 3.159684 
1 1 1   18    1    7 o  220.526   1.5938  486.517   7.0270  492.889   9.8450  479.900   10.033  221.999   2.2174  219.053   2.2901 2.945587 3.187641 
1 1 1   18    1    8 o  409.231   2.1781  1673.86   17.791  1693.53   26.069  1656.71   24.341  411.477   3.1677  406.985   2.9904 4.491699 4.356281 
1 1 1   18    1    9 o  325.676   1.7834  1059.89   11.609  1085.19   16.787  1036.70   16.071  329.397   2.5481  321.954   2.4958 7.442657 3.566786 
1 1 1   18    1   10 o  185.719   1.4162  344.938   5.2601  342.806   7.4123  347.100   7.4659  185.141   2.0018  186.297   2.0038 -1.156067 2.832368 
1 1 1   18    1   11 o  179.161   1.8726  321.005   6.6880  321.522   9.8700  320.566   9.0941  179.293   2.7525  179.029   2.5398 0.2643127 3.745252 
1 1 1   18    1   12 o  575.757   3.0815  3317.61   35.466  3352.44   49.532  3280.97   50.806  578.864   4.2784  572.650   4.4360 6.213684 6.163024 
1 1 1   18    1   13 o  218.164   1.8204  477.011   7.7897  481.088   10.097  471.017   12.243  219.322   2.3019  217.006   2.8208 2.315399 3.640850 
1 1 1   18    1   14 o  226.700   1.6155  513.892   7.3115  515.809   10.675  512.198   10.035  227.097   2.3503  226.303   2.2171 0.7944946 3.231012 
1 1 1   18    1   15 o  698.454   3.5259  4876.59   49.135  4810.81   66.997  4953.16   72.278  693.377   4.8312  703.531   5.1368 -10.15356 7.051764 
1 1 1   18    1   16 o  396.609   2.8438  1571.35   22.410  1553.61   29.945  1593.93   33.787  394.078   3.7994  399.139   4.2325 -5.060913 5.687662 
1 1 1   18    1   17 o  582.171   3.0447  3389.05   35.273  3411.43   52.667  3370.84   47.499  583.897   4.5100  580.445   4.0916 3.452820 6.089398 
1 1 1   18    1   18 o  476.547   2.4583  2272.05   23.414  2277.47   32.534  2266.23   33.723  477.140   3.4092  475.955   3.5426 1.184998 4.916602 
1 1 1   18    1   19 o  330.953   2.0040  1094.60   13.227  1082.79   17.988  1108.49   19.516  329.015   2.7336  332.891   2.9313 -3.876007 4.008092 
1 1 1   18    1   20 o  242.689   1.8173  588.729   8.8140  579.725   12.186  598.605   12.763  240.745   2.5309  244.632   2.6087 -3.886963 3.634693 
1 1 1   18    1   21 o  385.553   2.5624  1487.81   19.426  1489.90   25.269  1484.78   30.374  385.905   3.2740  385.201   3.9427 0.7034607 5.124804 
1 1 1   18    1   22 o  224.258   1.5870  502.804   7.1161  512.973   10.209  493.194   9.9243  226.462   2.2541  222.054   2.2347 4.408356 3.174035 
1 1 1   18    1   23 o  213.858   1.5332  457.436   6.5574  453.921   9.2312  461.017   9.3167  213.029   2.1667  214.687   2.1698 -1.658493 3.066356 
1 1 1   18    1   24 o  147.031   1.3968  216.234   4.1072  212.808   5.8014  219.677   5.8155  145.863   1.9886  148.199   1.9621 -2.335968 2.793637 
1 1 1   18    1   25 o   35.041   3.6803   12.972   2.4105   10.028   3.6646   15.217   3.2003   31.096   6.1102   38.987   4.1043 -7.891264 7.360671 
1 1 1   18    1   26 o  184.230   1.3019  339.496   4.7969  343.976   6.8013  335.063   6.7666  185.440   1.8338  183.021   1.8486 2.418655 2.603875 
1 1 1   18    1   27 o   85.452   1.5466   73.122   2.5600   73.329   3.2419   72.778   4.1725   85.618   1.8932   85.286   2.4462 0.3318787 3.093235 
1 1 1   18    1   28 o  390.402   2.0613  1525.29   16.092  1516.17   22.526  1534.80   22.996  389.213   2.8938  391.592   2.9362 -2.379425 4.122539 
1 1 1   18    1   29 o  338.836   1.9506  1149.56   13.211  1164.01   18.430  1134.29   18.947  341.033   2.7020  336.640   2.8141 4.393463 3.901279 
1 1 1   18    1   30 o  162.687   1.4063  264.428   4.5637  269.861   6.7308  259.806   6.2088  164.228   2.0492  161.145   1.9265 3.083145 2.812571 
1 1 1   18    1   31 o  150.190   1.0376  225.650   3.1158  225.470   4.4612  225.821   4.3534  150.131   1.4858  150.249   1.4487 -0.1178741 2.075182 
1 1 1   18    1   32 o   79.565   1.0275   63.277   1.6304   63.991   2.4042   62.668   2.2183   79.979   1.5030   79.150   1.4013 0.8291550 2.054958 
1 1 1   18    1   33 o   44.887   1.4482   20.345   1.2882   18.278   1.8884   22.144   1.7618   42.732   2.2096   47.041   1.8726 -4.308483 2.896376 
1 1 1   18    1   34 o   28.877   2.0851   8.3767   1.1921   9.9495   1.7135   6.9013   1.6596   31.515   2.7185   26.239   3.1624 5.275894 4.170284 
1 1 1   18    1   35 f   37.321   1.5380   13.952   1.1475   14.132   1.6048   13.763   1.6414   37.569   2.1358   37.074   2.2136 0.4946213 3.076008 
1 1 1   18    1   36 o   70.651   0.9363   49.936   1.3228   49.606   1.8543   50.279   1.8876   70.413   1.3167   70.889   1.3314 -0.4754333 1.872553 
1 1 1   18    1   37 o   77.069   0.8973   59.572   1.3783   61.501   1.8917   57.390   2.0123   78.404   1.2064   75.734   1.3285 2.669304 1.794518 
1 1 1   18    1   38 o   14.975   2.7184   2.3337   0.8811   3.5562   1.2279   1.0364   1.2649   18.521   3.4437   11.428   4.2072 7.092888 5.436867 
1 1 1   18    1   39 o  168.176   0.9852  283.055   3.3136  286.506   4.6996  279.642   4.6727  169.196   1.3888  167.156   1.3977 2.039871 1.970368 
1 1 1   18    1   40 o   42.139   0.9454   17.770   0.7963   17.726   1.1071   17.817   1.1462   42.085   1.3153   42.192   1.3583 -0.1069756 1.890735 
1 1 1   18    1   41 o   41.733   0.8331   17.451   0.6929   17.717   0.9454   17.142   1.0185   42.078   1.1234   41.388   1.2305 0.6904984 1.666163 
1 1 1   18    1   42 o   63.373   0.6414   40.202   0.8110   40.503   1.1117   39.859   1.1857   63.628   0.8736   63.118   0.9393 0.5099945 1.282752 
1 1 1   18    1   43 o   33.797   0.7407   11.139   0.4614   10.707   0.5489   12.178   0.8517   32.714   0.8389   34.880   1.2210 -2.166069 1.481391 
1 1 1   18    1   44 o   78.700   0.7683   61.967   1.2085   61.345   1.6771   62.640   1.7431   78.290   1.0711   79.111   1.1017 -0.8203583 1.536521 
1 1 1   18    1   45 o   42.017   0.9689   17.674   0.8136   17.504   1.1261   17.860   1.1767   41.807   1.3468   42.227   1.3933 -0.4199638 1.937796 
1 1 1   18    1   46 o   45.550   0.9253   20.794   0.8409   20.968   1.1527   20.597   1.2294   45.756   1.2597   45.344   1.3556 0.4127502 1.850536 
1 1 1   18    1   47 o   14.271   2.5049   2.1642   0.7215   1.6319   1.0408   2.6565   1.0010   12.620   3.8076   15.922   3.2560 -3.302619 5.009888 
1 1 1   18    1   48 o   46.041   0.8619   21.237   0.7937   21.240   1.1228   21.233   1.1221   46.045   1.2193   46.037   1.2187 0.8045197E-02 1.723896 
1 1 1   18    1   49 o   21.803   1.4795   4.7845   0.6451   4.7685   0.9160   4.8002   0.9088   21.766   2.1041   21.840   2.0805 -0.7375717E-01 2.958956 
1 1 1   18    1   50 o   29.680   1.0563   8.8540   0.6261   8.4170   0.8922   9.2781   0.8790   28.954   1.5407   30.406   1.4454 -1.452377 2.112556 
1 1 1   18    1   51 o   48.304   0.7143   23.365   0.6898   24.170   0.9894   22.603   0.9623   49.114   1.0073   47.494   1.0130 1.619968 1.428561 
1 1 1   18    1   52 o   41.598   0.7416   17.351   0.6170   17.276   0.8757   17.425   0.8694   41.508   1.0549   41.688   1.0428 -0.1801949 1.483281 
1 1 1   18    1   53 o   15.833   1.7984   2.5541   0.5526   2.1576   0.7381   3.0595   0.8335   14.320   2.6766   17.346   2.4025 -3.026062 3.596728 
1 1 1   18    1   54 o   24.178   0.9192   5.9365   0.4401   6.5687   0.6051   5.2266   0.6412   25.569   1.1833   22.786   1.4071 2.783360 1.838488 
1 1 1   18    1   55 o   29.773   0.6891   8.9298   0.4062   9.1120   0.5408   8.6938   0.6154   30.132   0.8974   29.414   1.0461 0.7184601 1.378237 
1 1 1   18    1   56 o   18.294   0.9639   3.3891   0.3451   3.4274   0.4458   3.3320   0.5450   18.442   1.2086   18.146   1.5018 0.2960129 1.927728 
1 1 1   18    1   57 o   20.238   0.7522   4.1344   0.3035   4.2376   0.4158   4.0167   0.4439   20.515   1.0134   19.960   1.1120 0.5555344 1.504473 
1 1 1   18    1   58 o   25.422   0.5776   6.5357   0.2895   6.7421   0.3820   6.2577   0.4435   25.909   0.7373   24.936   0.8893 0.9727802 1.155151 
1 1 1   18    1   59 o   34.969   0.5015   12.261   0.3276   12.362   0.5786   12.213   0.3975   35.045   0.8255   34.893   0.5696 0.1519394 1.002950 
1 1 1   18    1   60 o   20.075   0.4555   3.9725   0.1749   3.7950   0.2154   4.3159   0.2996   19.444   0.5538   20.707   0.7234 -1.263596 0.9110282 
1 1 1   18    1   61 o   17.849   0.4295   3.2018   0.1358   3.2001   0.1588   3.2064   0.2622   17.863   0.4445   17.835   0.7351 0.2744865E-01 0.8590828 
1 1 1   18    1   62 o   13.806   0.6862   1.9418   0.1835   1.9256   0.2985   1.9516   0.2326   13.730   1.0869   13.882   0.8379 -0.1517019 1.372336 
1 1 1   18    1   63 o   7.0898   1.3046   0.5853   0.1786   0.4492   0.3377   0.6381   0.2104   6.4688   2.1909   7.7107   1.4171 -1.241848 2.609201 
1 1 1   18    1   64 f   4.1544   1.1729   0.1156   0.1471   0.0658   0.2311   0.1495   0.1907   4.0664   1.6994   4.2425   1.6170 -0.1760101 2.345831 
1 1 1   18    1   65 o   15.823   0.4064   2.5430   0.1198   2.5080   0.2114   2.5596   0.1453   15.708   0.6729   15.938   0.4559 -0.2309790 0.8127927 
1 1 1   18    1   66 o   11.922   0.4934   1.4515   0.1116   1.4589   0.1907   1.4477   0.1377   11.904   0.8010   11.941   0.5764 -0.3709126E-01 0.9867971 
1 1 1   18    1   67 o   13.494   0.4596   1.9994   0.0952   1.6487   0.2119   2.0882   0.1066   12.593   0.8412   14.395   0.3703 -1.802359 0.9191252 
1 1 1   18    1   68 o   3.8470   0.9501   0.1588   0.0932   0.0781   0.1548   0.2046   0.1167   3.4449   1.4102   4.2491   1.2737 -0.8041885 1.900230 
1 1 1   18    1   69 o   3.8785   0.9118   0.1532   0.0962  -0.0016   0.1428   0.2819   0.1302   2.8812   1.2708   4.8759   1.3078 -1.994691 1.823510 
1 1 1   18    1   70 o   6.0973   0.6832   0.4530   0.0737   0.2580   0.1127   0.5989   0.0974   4.6297   1.2051   7.5649   0.6439 -2.935125 1.366343 
1 1 1   18    1   71 o   2.8647   0.8638   0.0059   0.0951   0.1276   0.1336  -0.1189   0.1353   3.4525   1.3442   2.2770   1.0852 1.175499 1.727576 
1 1 1   18    1   72 o   3.2191   0.8998   0.1003   0.0862   0.0831   0.1210   0.1180   0.1227   3.0936   1.2536   3.3446   1.2912 -0.2510598 1.799606 
1 1 1   18    1   73 o   6.0177   0.5914   0.3944   0.0708   0.4403   0.1005   0.3493   0.0997   6.3937   0.7863   5.6418   0.8835 0.7518716 1.182739 
1 1 1   18    1   74 o   4.3215   0.7308   0.2185   0.0622   0.2193   0.0925   0.2178   0.0840   4.3045   1.0759   4.3384   0.9893 -0.3385067E-01 1.461587 
1 1 1   18    1   75 o   3.9285   0.6955   0.1762   0.0551   0.2259   0.0820   0.1353   0.0744   4.4405   0.9510   3.4164   1.0152 1.024038 1.391065 
1 1 1   18    1   76 o   2.6915   0.6828   0.0638   0.0534  -0.0193   0.0825   0.1238   0.0701   2.1015   0.9433   3.2816   0.9875 -1.180067 1.365673 
1 1 1   18    1   77 o   2.2261   0.6546   0.0218   0.0478   0.0418   0.0736   0.0072   0.0629   2.4316   0.9809   2.0207   0.8672 0.4109197 1.309281 
1 1 1   18    1   78 o   2.1250   0.6923  -0.0418   0.0632  -0.0470   0.0765  -0.0306   0.1121   1.8709   0.8652   2.3791   1.0810 -0.5082436 1.384580 
1 1 1   18    2    0 o  652.754   3.9642  4263.33   73.178  4263.33   73.178  4263.33   73.178  652.754   5.6063  652.754   5.6063 0.000000 0.000000 
1 1 1   18    2    1 o  711.725   3.5192  5068.33   50.094  5058.44   70.688  5078.31   71.001  711.028   4.9709  712.422   4.9831 -1.393921 7.038490 
1 1 1   18    2    2 o   91.459   1.8381   83.519   3.3520   85.397   4.9602   81.940   4.5476   92.403   2.6840   90.514   2.5121 1.888481 3.676220 
1 1 1   18    2    3 o  292.562   1.9073  856.077   11.144  856.235   15.347  855.900   16.207  292.592   2.6226  292.532   2.7701 0.6002808E-01 3.814644 
1 1 1   18    2    4 o  181.000   1.4469  327.674   5.2373  325.331   7.4514  329.961   7.3626  180.360   2.0657  181.639   2.0267 -1.279007 2.893897 
1 1 1   18    2    5 f  508.767   2.5738  2588.79   26.185  2613.90   37.439  2564.74   36.636  511.181   3.6620  506.354   3.6176 4.827362 5.147568 
1 1 1   18    2    6 o  678.844   3.3645  4610.81   45.679  4604.87   64.486  4616.80   64.713  678.405   4.7528  679.282   4.7634 -0.8771362 6.728930 
1 1 1   18    2    7 o  526.989   2.9023  2778.34   30.590  2775.22   43.247  2781.47   43.273  526.692   4.1055  527.285   4.1034 -0.5929565 5.804614 
1 1 1   18    2    8 o  306.220   1.8687  936.609   11.291  945.547   17.495  930.229   14.782  307.466   2.8451  304.974   2.4235 2.492188 3.737358 
1 1 1   18    2    9 o  271.690   1.5882  738.248   8.6300  739.817   12.229  736.691   12.181  271.978   2.2482  271.403   2.2440 0.5752563 3.176436 
1 1 1   18    2   10 o  286.575   2.1104  823.133   11.715  814.631   19.068  828.288   14.847  285.375   3.3408  287.775   2.5797 -2.399200 4.220878 
1 1 1   18    2   11 o  185.835   1.6363  345.148   6.0421  343.244   8.0846  347.557   9.0937  185.257   2.1820  186.414   2.4391 -1.157257 3.272675 
1 1 1   18    2   12 o  674.802   3.3418  4556.27   45.101  4547.18   63.559  4565.48   64.007  674.125   4.7142  675.478   4.7379 -1.352722 6.683652 
1 1 1   18    2   13 o  658.194   3.5825  4339.56   47.028  4274.19   68.848  4396.75   64.390  653.523   5.2675  662.865   4.8569 -9.341980 7.164938 
1 1 1   18    2   14 o  416.549   2.1508  1734.87   17.912  1710.86   24.928  1760.49   25.754  413.572   3.0137  419.526   3.0695 -5.954132 4.301659 
1 1 1   18    2   15 o  190.652   1.7406  363.003   6.6274  373.041   9.6875  354.172   9.0864  193.125   2.5081  188.178   2.4143 4.946381 3.481293 
1 1 1   18    2   16 o  248.652   2.1178  620.107   10.304  626.621   13.301  610.330   16.296  250.297   2.6571  247.007   3.2986 3.289703 4.235693 
1 1 1   18    2   17 o  448.172   2.3889  2009.13   21.411  1996.16   30.011  2022.57   30.555  446.701   3.3592  449.644   3.3976 -2.942902 4.777865 
1 1 1   18    2   18 o  460.898   2.5045  2124.46   23.049  2138.55   33.614  2111.96   31.666  462.335   3.6352  459.462   3.4460 2.872650 5.008925 
1 1 1   18    2   19 o  439.882   2.4550  1932.90   21.571  1992.60   31.470  1880.00   29.627  446.275   3.5258  433.489   3.4172 12.78616 4.910093 
1 1 1   18    2   20 o  174.921   2.0378  301.315   6.9162  325.283   11.431  287.474   8.6866  180.316   3.1697  169.526   2.5620 10.79002 4.075674 
1 1 1   18    2   21 o  561.481   3.2266  3155.70   36.233  3165.05   51.421  3146.48   51.064  562.306   4.5723  560.656   4.5539 1.649841 6.453238 
1 1 1   18    2   22 o  126.446   1.8372  160.573   4.6252  168.562   6.3506  151.548   6.7497  129.811   2.4461  123.080   2.7420 6.730560 3.674478 
1 1 1   18    2   23 o  208.460   1.5064  434.360   6.2767  443.201   9.0669  426.224   8.6978  210.494   2.1537  206.425   2.1068 4.069504 3.012802 
1 1 1   18    2   24 o  203.742   1.6444  414.785   6.6942  425.663   9.7267  404.996   9.2271  206.276   2.3577  201.208   2.2929 5.067871 3.288802 
1 1 1   18    2   25 o  136.763   1.4528  187.097   3.9734  187.898   5.6640  186.320   5.5755  137.051   2.0664  136.475   2.0427 0.5761108 2.905589 
1 1 1   18    2   26 o   52.943   1.9858   28.077   2.0970   30.706   2.9850   25.515   2.9467   55.394   2.6943   50.492   2.9180 4.902077 3.971655 
1 1 1   18    2   27 o   60.180   1.7093   36.241   2.0572   35.744   2.9115   36.736   2.9072   59.768   2.4357   60.593   2.3990 -0.8249207 3.418698 
1 1 1   18    2   28 o  104.828   1.1656  110.155   2.4381  114.428   3.3778  105.507   3.5227  106.956   1.5791  102.699   1.7150 4.256584 2.331261 
1 1 1   18    2   29 o   67.822   1.2853   46.030   1.7426   44.250   2.4605   47.821   2.4683   66.506   1.8498   69.138   1.7850 -2.632690 2.570613 
1 1 1   18    2   30 o  207.230   1.2412  429.897   5.1229  432.497   6.9480  426.798   7.5835  207.921   1.6708  206.538   1.8359 1.383408 2.482330 
1 1 1   18    2   31 o  202.539   1.2377  410.388   5.0108  411.708   7.2101  409.154   6.9687  202.852   1.7772  202.225   1.7230 0.6269226 2.475308 
1 1 1   18    2   32 o  124.144   1.3418  153.137   3.1900  150.531   3.9585  157.963   5.3878  122.660   1.6136  125.628   2.1444 -2.967285 2.683640 
1 1 1   18    2   33 o  174.696   1.1270  305.452   3.9208  306.320   5.3102  304.412   5.8137  174.974   1.5174  174.419   1.6666 0.5551300 2.253909 
1 1 1   18    2   34 o  186.844   1.2325  349.372   4.6055  353.744   6.5351  345.059   6.4914  188.006   1.7380  185.683   1.7480 2.323059 2.464973 
1 1 1   18    2   35 o  104.825   0.8865  109.920   1.8581  112.790   2.6419  107.110   2.6140  106.179   1.2441  103.470   1.2632 2.708702 1.772929 
1 1 1   18    2   36 o   96.943   0.8178   94.020   1.5856   94.482   2.2448   93.559   2.2400   97.181   1.1550   96.706   1.1582 0.4759369 1.635631 
1 1 1   18    2   37 o   63.648   0.8726   40.469   1.1097   39.074   1.5299   42.017   1.6121   62.493   1.2241   64.803   1.2438 -2.310284 1.745137 
1 1 1   18    2   38 o   73.117   0.9153   53.641   1.3314   55.035   1.8062   51.983   1.9701   74.163   1.2177   72.072   1.3668 2.091858 1.830553 
1 1 1   18    2   39 o  137.138   0.8309  188.190   2.2789  188.857   3.2117  187.513   3.2342  137.384   1.1689  136.893   1.1813 0.4909210 1.661848 
1 1 1   18    2   40 o   71.975   0.7091   51.784   1.0200   50.719   1.4101   52.952   1.4774   71.200   0.9902   72.750   1.0154 -1.549927 1.418274 
1 1 1   18    2   41 f   34.628   0.9527   11.936   0.6575   11.233   0.8856   12.799   0.9815   33.500   1.3218   35.756   1.3724 -2.256283 1.905421 
1 1 1   18    2   42 o   39.980   0.7576   16.029   0.6031   16.387   0.8204   15.608   0.8895   40.468   1.0137   39.492   1.1262 0.9759979 1.515237 
1 1 1   18    2   43 o  117.819   0.8205  138.911   1.9203  139.215   2.8902  138.669   2.5693  117.928   1.2254  117.710   1.0914 0.2187805 1.640966 
1 1 1   18    2   44 o   74.224   0.7762   55.092   1.1515   56.562   1.6647   53.743   1.5944   75.171   1.1072   73.276   1.0880 1.895744 1.552318 
1 1 1   18    2   45 o   49.837   0.8874   24.895   0.8836   24.202   1.2663   25.552   1.2336   49.159   1.2880   50.515   1.2210 -1.356140 1.774777 
1 1 1   18    2   46 o   85.149   0.7402   72.607   1.2601   74.367   1.7769   70.827   1.7873   86.189   1.0308   84.109   1.0625 2.079796 1.480367 
1 1 1   18    2   47 o   24.109   1.4047   5.8274   0.6765   6.0741   0.9870   5.6088   0.9289   24.588   2.0072   23.630   1.9656 0.9581947 2.809338 
1 1 1   18    2   48 o   76.172   0.6877   58.092   1.0477   57.600   1.4754   58.593   1.4879   75.846   0.9726   76.497   0.9725 -0.6508942 1.375425 
1 1 1   18    2   49 o   33.487   0.9463   11.245   0.6334   11.275   0.9123   11.217   0.8801   33.529   1.3605   33.445   1.3157 0.8351898E-01 1.892653 
1 1 1   18    2   50 o   41.907   0.7502   17.605   0.6285   17.146   0.8930   18.054   0.8848   41.365   1.0794   42.449   1.0422 -1.083992 1.500371 
1 1 1   18    2   51 o   48.757   0.6567   23.816   0.6402   23.915   0.9147   23.721   0.8964   48.855   0.9362   48.658   0.9211 0.1970253 1.313340 
1 1 1   18    2   52 o   33.073   0.7610   10.976   0.5032   10.831   0.7184   11.116   0.7050   32.856   1.0933   33.290   1.0589 -0.4331970 1.522014 
1 1 1   18    2   53 o   28.315   0.8507   8.0533   0.4760   8.0543   0.7321   8.0525   0.6265   28.307   1.2931   28.324   1.1059 -0.1640129E-01 1.701475 
1 1 1   18    2   54 o   24.412   0.8086   5.9868   0.3947   6.1553   0.5648   5.8259   0.5518   24.748   1.1412   24.076   1.1459 0.6717243 1.617236 
1 1 1   18    2   55 o   30.853   0.6852   9.5449   0.4203   9.7226   0.6327   9.4046   0.5622   31.103   1.0171   30.604   0.9185 0.4987507 1.370437 
1 1 1   18    2   56 o   54.775   0.6238   30.154   0.6792   30.005   1.0167   30.274   0.9127   54.639   0.9304   54.911   0.8311 -0.2724876 1.247539 
1 1 1   18    2   57 o   5.0444   1.6004  -0.2484   0.3442  -0.0042   0.4886  -0.4890   0.4850   5.6081   2.4120   4.4806   2.1042 1.127507 3.200840 
1 1 1   18    2   58 o   27.275   0.6359   7.4917   0.3468   7.3316   0.4891   7.6536   0.4919   26.980   0.9064   27.570   0.8921 -0.5892830 1.271785 
1 1 1   18    2   59 o   30.111   0.5472   9.1563   0.3281   9.5232   0.4490   8.7361   0.4805   30.771   0.7296   29.451   0.8158 1.320086 1.094434 
1 1 1   18    2   60 o   8.7939   1.3827   0.8360   0.2378   1.0221   0.3488   0.6742   0.3251   9.7424   1.8567   7.8454   2.0494 1.897009 2.765425 
1 1 1   18    2   61 o   15.764   0.6228   2.5085   0.1846   2.4937   0.2253   2.5387   0.3220   15.726   0.7164   15.801   1.0190 -0.7517624E-01 1.245571 
1 1 1   18    2   62 o   12.571   0.6663   1.5932   0.1592   1.5616   0.1958   1.6548   0.2734   12.421   0.7881   12.721   1.0745 -0.2997169 1.332560 
1 1 1   18    2   63 o   7.5618   1.1987   0.6363   0.1822   0.4583   0.2633   0.7997   0.2523   6.4074   1.9115   8.7161   1.4471 -2.308736 2.397476 
1 1 1   18    2   64 o   19.990   0.4266   4.0443   0.1705   3.9349   0.2418   4.1524   0.2403   19.717   0.6133   20.262   0.5930 -0.5457001 0.8531209 
1 1 1   18    2   65 o   7.1785   1.0181   0.5591   0.1382   0.6486   0.2239   0.5041   0.1756   7.5977   1.5273   6.7594   1.3466 0.8383021 2.036151 
1 1 1   18    2   66 o   9.3948   0.6640   0.9153   0.1240   0.9795   0.1878   0.8656   0.1652   9.6713   0.9711   9.1183   0.9058 0.5530109 1.327942 
1 1 1   18    2   67 f   3.8228   1.0424   0.1309   0.1110   0.1400   0.1765   0.1249   0.1427   3.9575   1.5441   3.6881   1.4007 0.2693610 2.084798 
1 1 1   18    2   68 o   4.9875   0.9205   0.3045   0.0974   0.1796   0.1540   0.3879   0.1258   4.0767   1.4710   5.8984   1.1071 -1.821734 1.841077 
1 1 1   18    2   69 o   2.6906   0.8448  -0.0085   0.0903  -0.0283   0.1392   0.0060   0.1187   2.7034   1.2187   2.6777   1.1703 0.2564812E-01 1.689625 
1 1 1   18    2   70 o   5.5341   0.7990   0.3610   0.0845   0.3538   0.1369   0.3654   0.1075   5.3286   1.2952   5.7397   0.9360 -0.4110503 1.598063 
1 1 1   18    2   71 o   6.8713   0.5569   0.5107   0.0719   0.5010   0.1237   0.5157   0.0884   6.7332   0.9183   7.0095   0.6303 -0.2762918 1.113801 
1 1 1   18    2   72 o   2.9349   0.8324   0.0607   0.0787  -0.0095   0.1123   0.1284   0.1103   2.4835   1.1079   3.3864   1.2427 -0.9028792 1.664819 
1 1 1   18    2   73 o   2.6385   0.7518   0.0523   0.0619   0.0111   0.1011   0.0769   0.0782   2.4866   1.0836   2.7903   1.0425 -0.3036528 1.503662 
1 1 1   18    2   74 o   2.0239   0.6647  -0.0631   0.0653  -0.0237   0.0931  -0.1013   0.0916   2.2053   0.9952   1.8424   0.8815 0.3628851 1.329490 
1 1 1   18    2   75 o   4.1476   0.6746   0.1941   0.0544   0.2267   0.0843   0.1709   0.0711   4.4346   0.9766   3.8605   0.9309 0.5740650 1.349205 
1 1 1   18    2   76 o   2.0777   0.6511  -0.0094   0.0529  -0.0026   0.0825  -0.0142   0.0690   2.2029   0.9691   1.9525   0.8698 0.2504524 1.302200 
1 1 1   18    2   77 o   1.9073   0.6038  -0.0164   0.0470  -0.0198   0.0728  -0.0140   0.0615   1.9704   0.8853   1.8442   0.8213 0.1261586 1.207585 
1 1 1   18    3    0 o  256.408   2.1916  657.817   15.889  657.817   15.889  657.817   15.889  256.408   3.0994  256.408   3.0994 0.000000 0.000000 
1 1 1   18    3    1 o  524.212   2.6527  2748.61   27.808  2725.97   38.982  2772.06   39.681  522.015   3.7338  526.409   3.7690 -4.393494 5.305356 
1 1 1   18    3    2 o  509.627   2.5798  2598.06   26.294  2604.62   37.271  2591.55   37.101  510.268   3.6521  508.987   3.6446 1.281769 5.159528 
1 1 1   18    3    3 o  267.901   1.7253  717.812   9.2443  720.433   13.103  715.213   13.044  268.388   2.4411  267.414   2.4389 0.9741516 3.450658 
1 1 1   18    3    4 f  316.183   1.8362  999.525   11.609  980.580   16.226  1019.39   16.617  313.115   2.5910  319.252   2.6025 -6.136658 3.672343 
1 1 1   18    3    5 f  526.737   2.7221  2773.00   28.609  2739.47   39.026  2811.94   42.062  523.304   3.7288  530.169   3.9668 -6.864319 5.444261 
1 1 1   18    3    6 o  475.571   2.4315  2262.28   23.126  2273.23   32.880  2251.56   32.533  476.709   3.4487  474.432   3.4287 2.276398 4.863024 
1 1 1   18    3    7 o   78.041   2.0962   60.680   3.2275   62.341   5.0241   59.513   4.2114   78.945   3.1820   77.137   2.7298 1.808266 4.192494 
1 1 1   18    3    8 o  468.079   2.3946  2191.63   22.417  2197.08   31.763  2186.22   31.643  468.659   3.3888  467.499   3.3843 1.159668 4.789244 
1 1 1   18    3    9 o  481.564   2.5633  2319.15   24.681  2292.27   34.416  2347.62   35.412  478.693   3.5948  484.435   3.6550 -5.742371 5.126582 
1 1 1   18    3   10 o  259.988   1.6937  676.244   8.7084  674.714   13.345  677.378   11.493  259.729   2.5690  260.247   2.2080 -0.5184326 3.387494 
1 1 1   18    3   11 o  332.565   1.9156  1107.64   12.699  1124.78   17.341  1087.81   18.647  335.346   2.5855  329.784   2.8272 5.562592 3.831159 
1 1 1   18    3   12 o  372.240   1.9690  1385.93   14.659  1387.63   20.737  1384.23   20.724  372.468   2.7837  372.012   2.7855 0.4567871 3.938015 
1 1 1   18    3   13 o  374.119   2.0155  1400.27   15.075  1388.60   21.571  1411.41   21.076  372.594   2.8948  375.644   2.8053 -3.050110 4.031075 
1 1 1   18    3   14 o  331.016   1.7882  1095.93   11.838  1095.57   16.707  1096.30   16.778  330.961   2.5240  331.071   2.5338 -0.1100464 3.576429 
1 1 1   18    3   15 o  547.308   2.8607  2996.90   31.312  2982.74   43.999  3011.43   44.569  545.999   4.0292  548.617   4.0619 -2.617676 5.721358 
1 1 1   18    3   16 o  372.322   2.2738  1387.32   16.863  1380.24   24.967  1393.27   22.866  371.441   3.3609  373.203   3.0635 -1.761536 4.547557 
1 1 1   18    3   17 o  200.309   1.4748  401.250   5.9078  406.258   8.4135  396.378   8.2976  201.542   2.0873  199.076   2.0840 2.465729 2.949568 
1 1 1   18    3   18 o  410.737   2.3129  1686.81   18.991  1718.98   27.362  1656.92   26.380  414.511   3.3006  406.962   3.2411 7.548737 4.625825 
1 1 1   18    3   19 o   83.435   1.8513   69.250   3.0529   72.082   4.7331   67.233   3.9950   84.886   2.7879   81.985   2.4364 2.901108 3.702501 
1 1 1   18    3   20 o   93.108   1.9232   86.669   3.5277   86.417   4.6040   87.028   5.4898   92.946   2.4767   93.269   2.9430 -0.3223724 3.846462 
1 1 1   18    3   21 o  189.037   1.5805  357.592   5.9654  354.849   8.6735  360.054   8.2177  188.347   2.3025  189.726   2.1657 -1.379333 3.160963 
1 1 1   18    3   22 o  249.107   1.6420  620.667   8.1797  614.938   11.469  626.597   11.669  247.938   2.3129  250.277   2.3313 -2.338699 3.283941 
1 1 1   18    3   23 o   26.275   4.3716   7.2327   2.2628   7.9034   3.1386   6.5067   3.2654   27.548   5.8709   25.002   6.4789 2.545935 8.743145 
1 1 1   18    3   24 o  137.346   1.2885  188.654   3.5381  187.295   4.9293  190.099   5.0813  136.836   1.8012  137.856   1.8430 -1.019516 2.576983 
1 1 1   18    3   25 o   88.093   1.4766   78.198   2.5816   83.923   3.5274   71.594   3.7884   91.593   1.9256   84.593   2.2392 7.000328 2.953285 
1 1 1   18    3   26 o  128.928   1.3229  166.488   3.3982  168.752   4.6259  163.834   5.0085  129.883   1.7808  127.972   1.9569 1.910950 2.645858 
1 1 1   18    3   27 o  222.512   1.4064  495.219   6.2523  492.797   8.6351  497.887   9.0646  221.942   1.9453  223.081   2.0317 -1.138809 2.812848 
1 1 1   18    3   28 o  148.073   1.3775  219.300   4.0786  224.492   5.8237  214.303   5.7140  149.793   1.9439  146.354   1.9521 3.439087 2.754920 
1 1 1   18    3   29 o  293.946   1.6392  864.769   9.6319  864.153   13.837  865.348   13.416  293.841   2.3545  294.052   2.2812 -0.2107239 3.278366 
1 1 1   18    3   30 o   62.690   1.3704   39.333   1.7177   40.505   2.4304   38.162   2.4280   63.624   1.9099   61.756   1.9658 1.868427 2.740839 
1 1 1   18    3   31 o  225.318   1.2607  508.004   5.6797  507.283   8.1194  508.695   7.9479  225.160   1.8030  225.476   1.7625 -0.3163605 2.521345 
1 1 1   18    3   32 o   76.461   1.0898   58.491   1.6662   58.686   2.3837   58.304   2.3301   76.586   1.5562   76.337   1.5262 0.2490311 2.179668 
1 1 1   18    3   33 o  102.845   0.8977  105.870   1.8409  106.538   2.5123  105.096   2.7052  103.197   1.2172  102.493   1.3197 0.7043839 1.795319 
1 1 1   18    3   34 o  106.247   0.9557  113.083   2.0136  114.043   2.6850  111.849   3.0439  106.766   1.2574  105.727   1.4395 1.039139 1.911351 
1 1 1   18    3   35 o   62.867   0.9801   39.580   1.2308   38.782   1.7755   40.318   1.7077   62.256   1.4260   63.478   1.3451 -1.222775 1.960281 
1 1 1   18    3   36 o   42.618   1.1561   18.175   0.9853   17.753   1.3815   18.612   1.4056   42.114   1.6402   43.121   1.6298 -1.007435 2.312273 
1 1 1   18    3   37 o   29.699   1.4908   8.8324   0.8844   8.2311   1.2364   9.4626   1.2656   28.663   2.1567   30.735   2.0589 -2.072056 2.981648 
1 1 1   18    3   38 f   78.149   0.8328   60.918   1.2949   59.326   1.7347   62.921   1.9459   77.002   1.1264   79.297   1.2270 -2.294563 1.665588 
1 1 1   18    3   39 o  117.771   0.7811  138.761   1.8396  137.474   2.5791  140.093   2.6247  117.216   1.1002  118.327   1.1091 -1.110985 1.562198 
1 1 1   18    3   40 o   83.335   0.7199   69.470   1.1993   68.918   1.6706   70.056   1.7228   82.994   1.0065   83.676   1.0295 -0.6815186 1.439719 
1 1 1   18    3   41 o   47.294   0.7949   22.378   0.7517   22.967   1.0720   21.808   1.0544   47.906   1.1189   46.681   1.1294 1.224575 1.589790 
1 1 1   18    3   42 o   20.919   1.3610   4.3940   0.5677   4.4901   0.7781   4.2846   0.8300   21.166   1.8382   20.671   2.0076 0.4946671 2.721963 
1 1 1   18    3   43 o   89.038   0.6667   79.390   1.1815   79.940   1.5976   78.725   1.7554   89.382   0.8937   88.695   0.9896 0.6876373 1.333396 
1 1 1   18    3   44 o   57.157   0.8359   32.712   0.9552   32.604   1.3707   32.815   1.3317   57.064   1.2010   57.251   1.1631 -0.1862793 1.671875 
1 1 1   18    3   45 o   57.793   0.9061   33.830   1.0224   31.598   1.6026   35.363   1.3277   56.155   1.4269   59.430   1.1171 -3.274055 1.812137 
1 1 1   18    3   46 o   95.610   0.7295   91.522   1.3949   91.592   1.9703   91.451   1.9750   95.646   1.0300   95.573   1.0332 0.7369232E-01 1.458920 
1 1 1   18    3   47 o   38.909   0.9114   15.056   0.7064   16.935   1.0505   13.504   0.9545   41.110   1.2776   36.708   1.3002 4.401505 1.822860 
1 1 1   18    3   48 o   82.364   0.6773   67.933   1.1158   67.825   1.5767   68.042   1.5792   82.299   0.9579   82.430   0.9579 -0.1315231 1.354700 
1 1 1   18    3   49 o   33.058   0.9381   10.963   0.6195   10.933   0.8982   10.990   0.8554   33.013   1.3604   33.104   1.2920 -0.9070206E-01 1.876181 
1 1 1   18    3   50 o   20.859   1.3066   4.3749   0.5447   4.5414   0.7888   4.2232   0.7530   21.237   1.8572   20.481   1.8384 0.7560501 2.613208 
1 1 1   18    3   51 o   26.894   0.9735   7.2557   0.5225   7.9508   0.7543   6.6143   0.7245   28.133   1.3405   25.654   1.4121 2.479591 1.947062 
1 1 1   18    3   52 o   19.952   1.1707   4.0215   0.4660   3.7245   0.6628   4.3117   0.6552   19.215   1.7248   20.688   1.5835 -1.473339 2.341465 
1 1 1   18    3   53 o   20.908   1.1295   4.3712   0.4639   4.6088   0.7367   4.2151   0.5971   21.360   1.7244   20.457   1.4594 0.9035110 2.259064 
1 1 1   18    3   54 o   52.745   0.5654   27.900   0.5964   27.875   0.8356   27.925   0.8514   52.723   0.7925   52.767   0.8068 -0.4443359E-01 1.130881 
1 1 1   18    3   55 o   34.251   0.6090   11.776   0.4170   11.710   0.5814   11.845   0.5985   34.155   0.8511   34.348   0.8713 -0.1930199 1.217999 
1 1 1   18    3   56 o   25.157   0.8376   6.2490   0.3901   6.0314   0.4663   6.7561   0.7119   24.485   0.9523   25.829   1.3782 -1.344391 1.675177 
1 1 1   18    3   57 o   18.324   0.7925   3.3939   0.2892   3.4177   0.3920   3.3655   0.4283   18.403   1.0652   18.244   1.1738 0.1587105 1.585055 
1 1 1   18    3   58 f   30.057   0.4822   9.0841   0.2887   9.1870   0.3926   8.9628   0.4262   30.249   0.6489   29.865   0.7136 0.3839512 0.9644917 
1 1 1   18    3   59 o   14.686   0.7612   2.1760   0.2224   2.0804   0.2972   2.2977   0.3353   14.329   1.0370   15.043   1.1146 -0.7142696 1.522389 
1 1 1   18    3   60 o   7.2622   1.3192   0.5793   0.1935   0.6478   0.2631   0.4987   0.2855   7.7358   1.7424   6.7887   1.9811 0.9470787 2.638358 
1 1 1   18    3   61 o   21.743   0.4966   4.7769   0.2141   4.7086   0.3233   4.8303   0.2858   21.591   0.7486   21.894   0.6526 -0.3033905 0.9931101 
1 1 1   18    3   62 o   18.276   0.4007   3.4051   0.1418   3.5444   0.1816   3.1869   0.2272   18.779   0.4834   17.774   0.6392 1.005501 0.8014480 
1 1 1   18    3   63 o   25.622   0.3650   6.6181   0.1867   6.5728   0.2723   6.6583   0.2564   25.532   0.5333   25.711   0.4986 -0.1788578 0.7300789 
1 1 1   18    3   64 o   8.4934   1.0926   0.8064   0.1765   0.7250   0.2752   0.8633   0.2302   7.9521   1.7755   9.0347   1.2738 -1.082605 2.185154 
1 1 1   18    3   65 o   5.5329   1.1529   0.3458   0.1423   0.4786   0.2037   0.2192   0.1989   6.4449   1.5884   4.6210   1.6715 1.823903 2.305832 
1 1 1   18    3   66 o   10.513   0.5923   1.1496   0.1242   1.1184   0.1811   1.1772   0.1705   10.361   0.8740   10.665   0.7995 -0.3038530 1.184537 
1 1 1   18    3   67 o   6.8864   0.9563   0.5223   0.1242   0.4477   0.1567   0.6481   0.2035   6.2717   1.2937   7.5011   1.4087 -1.229366 1.912592 
1 1 1   18    3   68 o   8.0992   0.6684   0.7270   0.1037   0.5373   0.1534   0.8866   0.1408   6.9976   1.0963   9.2007   0.7649 -2.203116 1.336755 
1 1 1   18    3   69 o   4.7556   0.9581   0.2752   0.0988   0.3750   0.1453   0.1895   0.1346   5.5330   1.3280   3.9781   1.3814 1.554837 1.916180 
1 1 1   18    3   70 o   2.3086   0.7639  -0.0789   0.0882  -0.1218   0.1354  -0.0472   0.1163   2.2686   1.0822   2.3485   1.0785 -0.7988977E-01 1.527795 
1 1 1   18    3   71 o   2.9650   0.8264   0.0482   0.0761   0.1626   0.1203  -0.0281   0.0982   3.6885   1.3033   2.2416   1.0165 1.446899 1.652815 
1 1 1   18    3   72 o   7.8229   0.3976   0.6403   0.0602   0.6178   0.0971   0.6544   0.0768   7.6711   0.6326   7.9747   0.4817 -0.3036633 0.7951287 
1 1 1   18    3   73 o   2.2217   0.7188  -0.0412   0.0721  -0.0168   0.0981  -0.0698   0.1063   2.2988   1.0303   2.1446   1.0027 0.1541862 1.437656 
1 1 1   18    3   74 o   3.7879   0.7400   0.1691   0.0580   0.1572   0.0844   0.1798   0.0798   3.6511   1.0810   3.9248   1.0108 -0.2737045 1.479949 
1 1 1   18    3   75 o   2.5794   0.7226   0.0514   0.0573   0.0049   0.0916   0.0813   0.0734   2.3522   1.0282   2.8066   1.0157 -0.4544230 1.445232 
1 1 1   18    3   76 o   3.4842   0.5994   0.1407   0.0467   0.0525   0.0697   0.2128   0.0630   2.4918   0.9706   4.4765   0.7037 -1.984684 1.198865 
1 1 1   18    3   77 o   2.8814   0.6969   0.0718   0.0501   0.0245   0.0632   0.1516   0.0822   2.1701   0.8968   3.5926   1.0669 -1.422465 1.393770 
1 1 1   18    4    0 f   10.964   5.1380  -0.6893   4.0097  -0.6893   4.0097  -0.6893   4.0097   10.964   7.2663   10.964   7.2663 0.000000 0.000000 
1 1 1   18    4    1 o  460.176   2.3630  2117.73   21.743  2094.54   30.374  2142.10   31.139  457.594   3.3189  462.758   3.3645 -5.164429 4.726014 
1 1 1   18    4    2 o  156.582   1.4777  245.352   4.6250  251.996   6.4943  238.514   6.5882  158.735   2.0456  154.429   2.1331 4.305466 2.955431 
1 1 1   18    4    3 o  437.298   2.2653  1912.67   19.810  1901.13   27.812  1924.54   28.225  435.960   3.1897  438.635   3.2174 -2.674744 4.530549 
1 1 1   18    4    4 o  354.880   1.9166  1259.45   13.601  1248.34   19.045  1271.00   19.430  353.285   2.6955  356.475   2.7253 -3.190369 3.833158 
1 1 1   18    4    5 o  480.980   2.4533  2314.17   23.600  2311.68   33.327  2316.67   33.424  480.721   3.4664  481.239   3.4727 -0.5177917 4.906643 
1 1 1   18    4    6 f  517.274   2.6694  2677.34   27.607  2702.35   38.659  2651.31   39.437  519.743   3.7190  514.805   3.8303 4.937561 5.338772 
1 1 1   18    4    7 o  414.347   2.2713  1719.20   18.777  1687.99   27.382  1746.92   25.799  410.788   3.3329  417.906   3.0866 -7.118408 4.542610 
1 1 1   18    4    8 o  253.358   1.5440  641.993   7.8233  642.571   11.019  641.404   11.109  253.473   2.1736  253.243   2.1934 0.2305450 3.087975 
1 1 1   18    4    9 o  208.962   1.6555  435.880   6.8917  427.619   9.3044  445.920   10.258  206.775   2.2499  211.150   2.4291 -4.375916 3.310948 
1 1 1   18    4   10 o  392.243   2.0584  1538.93   16.148  1541.05   22.825  1536.81   22.848  392.513   2.9075  391.973   2.9145 0.5396729 4.116814 
1 1 1   18    4   11 o  534.598   2.6873  2859.03   28.731  2844.20   40.373  2874.25   40.896  533.195   3.7860  536.002   3.8149 -2.807129 5.374690 
1 1 1   18    4   12 o  365.368   1.9460  1335.12   14.219  1346.81   20.259  1323.76   19.963  366.945   2.7604  363.791   2.7438 3.153687 3.892071 
1 1 1   18    4   13 o  366.153   2.2547  1338.96   16.375  1357.81   24.888  1324.57   21.744  368.414   3.3778  363.892   2.9876 4.522797 4.509473 
1 1 1   18    4   14 o  164.545   1.4706  270.785   4.8393  269.926   6.8075  271.662   6.8808  164.282   2.0719  164.809   2.0875 -0.5271606 2.941173 
1 1 1   18    4   15 o  121.508   1.6512  146.678   3.9754  154.707   6.1158  140.804   5.2313  124.367   2.4588  118.650   2.2045 5.717178 3.302338 
1 1 1   18    4   16 o   63.077   2.3463   39.524   2.9489   43.255   4.4069   36.499   3.9682   65.753   3.3511   60.401   3.2849 5.352345 4.692609 
1 1 1   18    4   17 o  120.813   1.5163  145.960   3.6577  146.479   5.3326  145.498   5.0266  121.015   2.2033  120.611   2.0838 0.4043655 3.032604 
1 1 1   18    4   18 o  215.006   1.7503  462.359   7.5244  464.556   10.783  460.272   10.505  215.503   2.5018  214.508   2.4485 0.9945831 3.500620 
1 1 1   18    4   19 o  281.670   1.9920  793.918   11.032  794.844   14.350  792.580   17.252  281.882   2.5453  281.458   3.0648 0.4234009 3.983951 
1 1 1   18    4   20 f  454.710   2.5783  2069.38   23.414  2072.28   32.276  2066.17   34.017  455.055   3.5464  454.365   3.7433 0.6904297 5.156517 
1 1 1   18    4   21 o  305.591   1.8029  934.333   11.017  937.466   15.438  931.082   15.726  306.115   2.5215  305.068   2.5775 1.047028 3.605787 
1 1 1   18    4   22 o  218.123   1.4747  475.902   6.4327  478.993   9.1631  472.899   9.0327  218.821   2.0938  217.425   2.0772 1.395920 2.949327 
1 1 1   18    4   23 o   55.627   1.9781   31.559   2.1579   35.462   2.9077   26.774   3.2196   59.534   2.4420   51.720   3.1125 7.813572 3.956143 
1 1 1   18    4   24 o   62.223   1.7250   38.915   2.1347   40.799   2.9143   36.735   3.1356   63.858   2.2819   60.589   2.5876 3.268906 3.450032 
1 1 1   18    4   25 o  124.021   1.1951  153.711   2.9523  152.267   3.9894  155.460   4.3896  123.380   1.6167  124.663   1.7606 -1.283554 2.390270 
1 1 1   18    4   26 o  135.011   1.5236  182.610   4.1000  185.325   5.5948  179.460   6.0256  136.100   2.0554  133.922   2.2497 2.177673 3.047247 
1 1 1   18    4   27 o  116.841   1.1987  136.504   2.8003  141.181   4.0068  132.038   3.9152  118.796   1.6864  114.885   1.7040 3.911217 2.397379 
1 1 1   18    4   28 o  193.577   1.2102  374.844   4.6827  373.529   6.5072  376.258   6.7438  193.227   1.6838  193.928   1.7387 -0.7017517 2.420434 
1 1 1   18    4   29 o  124.429   1.0723  154.908   2.6668  154.268   3.8347  155.507   3.7112  124.180   1.5440  124.679   1.4883 -0.4993439 2.144515 
1 1 1   18    4   30 o   44.523   1.6469   19.900   1.4600   20.546   1.9935   19.153   2.1443   45.306   2.2000   43.739   2.4513 1.567364 3.293764 
1 1 1   18    4   31 o  153.140   0.9670  234.629   2.9616  235.591   4.1678  233.648   4.2092  153.458   1.3580  152.823   1.3772 0.6348724 1.934063 
1 1 1   18    4   32 o  169.923   1.0137  288.915   3.4448  290.674   4.8455  287.118   4.8982  170.447   1.4214  169.399   1.4458 1.047363 2.027482 
1 1 1   18    4   33 o   76.078   1.0233   57.916   1.5569   58.738   2.2016   57.093   2.2020   76.618   1.4368   75.537   1.4576 1.080811 2.046673 
1 1 1   18    4   34 o  135.007   0.8904  182.319   2.4040  184.892   3.4327  179.843   3.3679  135.941   1.2626  134.072   1.2560 1.868637 1.780886 
1 1 1   18    4   35 o  149.022   0.9500  221.485   2.8126  228.307   4.2582  216.205   3.7460  151.047   1.4096  146.998   1.2742 4.048508 1.900099 
1 1 1   18    4   36 o  137.202   0.8667  188.333   2.3780  190.075   3.3902  186.645   3.3364  137.827   1.2299  136.578   1.2214 1.248718 1.733329 
1 1 1   18    4   37 o   46.135   1.0209   21.305   0.9418   21.240   1.3453   21.369   1.3188   46.065   1.4602   46.206   1.4271 -0.1405258 2.041792 
1 1 1   18    4   38 o   52.307   0.9243   27.429   0.9648   29.404   1.3607   25.433   1.3682   54.205   1.2551   50.410   1.3571 3.795692 1.848514 
1 1 1   18    4   39 o   77.842   0.7330   60.629   1.1411   60.591   1.6237   60.666   1.6040   77.818   1.0433   77.867   1.0299 -0.4856873E-01 1.466017 
1 1 1   18    4   40 o  111.442   0.7569  124.239   1.6867  127.717   2.4072  120.885   2.3640  112.974   1.0654  109.910   1.0754 3.063995 1.513799 
1 1 1   18    4   41 o   28.711   1.1860   8.2621   0.6806   8.5330   0.9599   7.9881   0.9653   29.186   1.6444   28.236   1.7093 0.9492874 2.371908 
1 1 1   18    4   42 o   69.748   0.6441   48.677   0.8985   49.017   1.2727   48.339   1.2688   69.991   0.9092   69.505   0.9127 0.4858246 1.288282 
1 1 1   18    4   43 o   73.474   0.6124   54.012   0.8999   54.699   1.2801   53.341   1.2652   73.936   0.8657   73.012   0.8665 0.9240265 1.224824 
1 1 1   18    4   44 o   18.778   2.0419   3.6394   0.7397   3.0855   1.0601   4.1651   1.0328   17.210   3.1994   20.346   2.5380 -3.135454 4.083837 
1 1 1   18    4   45 o   18.925   1.8695   3.6338   0.7026   3.2379   1.0138   3.9998   0.9746   17.916   2.8293   19.934   2.4445 -2.018505 3.739037 
1 1 1   18    4   46 o   74.777   0.7084   55.945   1.0591   54.251   1.4755   57.745   1.5210   73.610   1.0023   75.944   1.0014 -2.333855 1.416776 
1 1 1   18    4   47 o   26.828   1.2191   7.2572   0.6513   6.5925   0.9316   7.8928   0.9110   25.615   1.8184   28.041   1.6244 -2.425865 2.438293 
1 1 1   18    4   48 o   51.775   0.7257   26.823   0.7509   27.683   1.0867   26.036   1.0389   52.568   1.0336   50.981   1.0189 1.586567 1.451368 
1 1 1   18    4   49 o   29.357   1.0005   8.6213   0.5862   9.1190   0.8633   8.1955   0.7986   30.139   1.4322   28.575   1.3973 1.564184 2.000905 
1 1 1   18    4   50 o   72.956   0.6220   53.322   0.9075   53.252   1.2850   53.392   1.2819   72.908   0.8812   73.004   0.8780 -0.9610748E-01 1.243969 
1 1 1   18    4   51 o   8.0618   2.1398   0.3810   0.4940   0.8974   0.7307  -0.0540   0.6705   9.5995   3.2227   6.5240   2.8160 3.075464 4.279625 
1 1 1   18    4   52 o   12.211   1.9590   1.5926   0.4683   1.3901   0.6712   1.7846   0.6537   11.420   2.9258   13.001   2.6060 -1.581368 3.918062 
1 1 1   18    4   53 o   8.4552   2.1402   0.6436   0.4590   0.6305   0.6767   0.6547   0.6246   8.4873   3.0819   8.4230   2.9703 0.6427479E-01 4.280307 
1 1 1   18    4   54 o   46.580   0.5746   21.833   0.5331   22.668   0.7313   20.886   0.7790   47.541   0.7691   45.618   0.8538 1.923187 1.149112 
1 1 1   18    4   55 o   31.552   0.6540   10.040   0.4109   9.5931   0.6020   10.429   0.5622   30.884   0.9747   32.221   0.8724 -1.336447 1.308052 
1 1 1   18    4   56 o   7.4182   1.8056   0.5339   0.3467   0.7720   0.4268   0.0721   0.5944   8.4832   2.4051   6.3532   2.6937 2.129964 3.611152 
1 1 1   18    4   57 o   33.323   0.4915   11.153   0.3274   11.553   0.4644   10.757   0.4617   33.919   0.6846   32.726   0.7054 1.193459 0.9829537 
1 1 1   18    4   58 o   5.3769   1.4829   0.1029   0.2483  -0.1580   0.3341   0.4247   0.3711   4.1591   1.8808   6.5946   2.2930 -2.435462 2.965741 
1 1 1   18    4   59 o   8.9161   1.2610   0.8528   0.2169   0.7404   0.2985   0.9786   0.3157   8.2609   1.8525   9.5713   1.7112 -1.310359 2.521950 
1 1 1   18    4   60 o   14.815   0.6719   2.2380   0.1980   2.3792   0.2723   2.0797   0.2884   15.326   0.8884   14.304   1.0082 1.022912 1.343785 
1 1 1   18    4   61 o   16.611   0.5177   2.7785   0.1708   2.7095   0.2271   2.8684   0.2591   16.383   0.6931   16.839   0.7692 -0.4555740 1.035425 
1 1 1   18    4   62 o   4.2919   1.1532   0.0808   0.1594   0.3049   0.2151  -0.1921   0.2374   5.3593   1.7487   3.2245   1.5039 2.134761 2.306417 
1 1 1   18    4   63 o   22.289   0.3086   5.0400   0.1279   5.1134   0.1553   4.8851   0.2255   22.570   0.3439   22.009   0.5124 0.5607338 0.6171033 
1 1 1   18    4   64 o   7.5340   0.9385   0.6256   0.1358   0.6931   0.1830   0.5427   0.2026   8.1217   1.1266   6.9463   1.5012 1.175366 1.876933 
1 1 1   18    4   65 o   4.0717   1.0669   0.1602   0.1156   0.1747   0.1530   0.1409   0.1763   4.1331   1.4689   4.0103   1.5477 0.1228318 2.133785 
1 1 1   18    4   66 o   10.066   0.4990   1.0624   0.0962   1.1191   0.1221   0.9693   0.1565   10.473   0.5827   9.6582   0.8101 0.8149977 0.9979389 
1 1 1   18    4   67 o   2.9925   0.9281  -0.0146   0.1095  -0.0916   0.1566   0.0591   0.1533   2.6725   1.2368   3.3124   1.3842 -0.6399336 1.856230 
1 1 1   18    4   68 o   4.1487   0.9527   0.2050   0.0915   0.1699   0.1387   0.2321   0.1218   3.8843   1.3966   4.4131   1.2960 -0.5287278 1.905316 
1 1 1   18    4   69 o   5.6915   0.7270   0.3602   0.0802   0.4324   0.1261   0.3113   0.1039   6.1977   1.0174   5.1853   1.0388 1.012375 1.454062 
1 1 1   18    4   70 o   5.6699   0.7008   0.3572   0.0772   0.4236   0.1196   0.3097   0.1010   6.1567   0.9709   5.1831   1.0108 0.9735823 1.401621 
1 1 1   18    4   71 o   4.4888   0.7975   0.2536   0.0744   0.1621   0.1153   0.3189   0.0974   3.6807   1.2783   5.2968   0.9539 -1.616088 1.594945 
1 1 1   18    4   72 o   3.1630   0.8296   0.1058   0.0709   0.1322   0.0967   0.0750   0.1044   3.3880   1.1712   2.9380   1.1752 0.4500368 1.659144 
1 1 1   18    4   73 o   3.2924   0.7993   0.1195   0.0633   0.1527   0.0977   0.0956   0.0830   3.5887   1.1784   2.9962   1.0802 0.5925324 1.598573 
1 1 1   18    4   74 o   5.3177   0.5466   0.3043   0.0578   0.2705   0.0814   0.3389   0.0822   4.9979   0.8143   5.6375   0.7292 -0.6396632 1.093109 
1 1 1   18    4   75 o   2.4806   0.7040   0.0457   0.0532   0.0420   0.0785   0.0488   0.0724   2.4790   1.0078   2.4821   0.9832 -0.3163576E-02 1.408005 
1 1 1   18    4   76 o   2.5284   0.6887   0.0530   0.0478   0.0753   0.0787   0.0400   0.0601   2.7779   1.0445   2.2790   0.8979 0.4988627 1.377351 
1 1 1   18    5    0 o  439.557   2.2690  1932.69   28.206  1932.69   28.206  1932.69   28.206  439.557   3.2089  439.557   3.2089 0.000000 0.000000 
1 1 1   18    5    1 o  229.740   1.5263  527.874   7.0128  528.886   9.9325  526.867   9.9029  229.960   2.1596  229.521   2.1573 0.4394073 3.052518 
1 1 1   18    5    2 o  314.373   1.7553  988.406   11.035  983.491   15.491  993.470   15.725  313.579   2.4700  315.166   2.4947 -1.586273 3.510561 
1 1 1   18    5    3 o  443.675   2.2903  1968.89   20.321  1956.63   28.516  1981.53   28.967  442.272   3.2238  445.077   3.2542 -2.804199 4.580662 
1 1 1   18    5    4 o  534.625   2.6952  2859.24   28.816  2843.50   40.475  2875.42   41.036  533.135   3.7959  536.116   3.8272 -2.981262 5.390394 
1 1 1   18    5    5 o   82.321   2.0122   67.897   3.3073   64.874   4.7430   70.757   4.6142   80.534   2.9447   84.108   2.7430 -3.573952 4.024343 
1 1 1   18    5    6 o  165.656   1.6988  274.383   5.6275  269.483   7.8752  279.496   8.0445  164.145   2.3988  167.167   2.4061 -3.021637 3.397628 
1 1 1   18    5    7 o  428.318   2.4977  1835.77   21.372  1846.49   29.574  1824.06   30.920  429.631   3.4417  427.005   3.6205 2.625824 4.995397 
1 1 1   18    5    8 o  217.623   1.8505  473.698   8.0520  473.575   11.258  473.826   11.521  217.595   2.5870  217.652   2.6466 -0.5653381E-01 3.700955 
1 1 1   18    5    9 o  623.182   3.2361  3885.93   40.331  3909.63   57.397  3862.82   56.683  625.058   4.5914  621.307   4.5616 3.750793 6.472144 
1 1 1   18    5   10 o  428.163   2.7281  1836.38   23.216  1854.73   31.222  1813.69   34.719  430.570   3.6257  425.755   4.0773 4.815033 5.456229 
1 1 1   18    5   11 f  102.725   2.1120  107.050   4.2731  117.308   5.7528   94.425   6.3821  108.295   2.6561   97.154   3.2845 11.14128 4.224082 
1 1 1   18    5   12 o  146.417   2.1002  214.666   6.1182  216.624   8.2638  212.290   9.1016  147.160   2.8078  145.675   3.1239 1.484482 4.200311 
1 1 1   18    5   13 o  636.489   3.9953  4057.80   50.777  4030.33   73.805  4082.49   69.968  634.419   5.8168  638.560   5.4786 -4.141174 7.990615 
1 1 1   18    5   14 o  621.315   3.6709  3863.53   45.497  3882.10   66.870  3847.53   62.081  622.680   5.3696  619.951   5.0069 2.728577 7.341754 
1 1 1   18    5   15 o  150.096   2.1121  226.259   6.2975  233.951   8.5139  216.967   9.3576  152.928   2.7836  147.264   3.1772 5.663635 4.224105 
1 1 1   18    5   16 o  163.203   1.5835  265.911   5.1368  262.006   6.8690  270.866   7.7371  161.848   2.1221  164.558   2.3509 -2.709808 3.166988 
1 1 1   18    5   17 o  113.065   1.7812  127.957   3.9620  128.310   5.1616  127.452   6.1817  113.258   2.2787  112.872   2.7384 0.3859940 3.562457 
1 1 1   18    5   18 o  304.555   1.9224  926.648   11.580  919.422   15.255  936.476   17.789  303.164   2.5159  305.944   2.9072 -2.780121 3.844701 
1 1 1   18    5   19 f  223.870   1.4847  500.353   6.6274  489.565   8.9859  513.221   9.8137  221.231   2.0309  226.509   2.1663 -5.277924 2.969396 
1 1 1   18    5   20 o  166.024   1.3226  275.332   4.3697  272.024   5.8752  279.427   6.5370  164.912   1.7813  167.137   1.9556 -2.224869 2.645257 
1 1 1   18    5   21 o  158.533   1.2370  251.413   3.9099  251.655   5.3251  251.131   5.7594  158.617   1.6786  158.448   1.8174 0.1685181 2.474018 
1 1 1   18    5   22 o  114.311   1.6531  130.837   3.7758  127.934   5.4206  133.573   5.2626  113.077   2.3969  115.545   2.2773 -2.468025 3.306210 
1 1 1   18    5   23 o  187.981   1.2276  351.513   4.5749  339.479   6.0362  367.758   7.0129  184.224   1.6383  191.737   1.8288 -7.513077 2.455274 
1 1 1   18    5   24 o  146.731   1.3651  215.243   4.0042  210.910   5.5603  219.911   5.7711  145.198   1.9147  148.263   1.9462 -3.064774 2.730200 
1 1 1   18    5   25 o  192.749   1.2419  371.923   4.7840  380.659   6.6895  362.779   6.8443  195.069   1.7146  190.429   1.7971 4.639938 2.483837 
1 1 1   18    5   26 o  238.765   1.3863  570.422   6.6193  572.346   9.3118  568.456   9.4113  239.173   1.9467  238.357   1.9742 0.8158569 2.772544 
1 1 1   18    5   27 o  151.051   1.4641  229.586   4.3480  235.636   5.6931  221.118   6.7357  153.462   1.8549  148.640   2.2658 4.822571 2.928191 
1 1 1   18    5   28 f   76.216   1.3397   58.382   1.9822   59.223   2.5264   57.036   3.1972   76.938   1.6419   75.493   2.1175 1.445480 2.679485 
1 1 1   18    5   29 o  189.203   1.2267  358.527   4.6370  348.726   6.6531  367.786   6.4664  186.683   1.7819  191.723   1.6864 -5.040070 2.453394 
1 1 1   18    5   30 o  105.052   1.0653  110.389   2.2347  109.919   3.0732  110.916   3.2554  104.816   1.4660  105.288   1.5460 -0.4714890 2.130537 
1 1 1   18    5   31 o   84.426   1.1243   71.335   1.8871   71.416   2.5347   71.235   2.8267   84.483   1.5001   84.370   1.6752 0.1131897 2.248691 
1 1 1   18    5   32 o   89.727   0.9004   80.607   1.6134   81.758   2.2306   79.344   2.3365   90.400   1.2337   89.053   1.3119 1.347031 1.800870 
1 1 1   18    5   33 o   51.900   1.0768   26.938   1.1170   28.300   1.5998   25.643   1.5604   53.179   1.5041   50.620   1.5413 2.559471 2.153619 
1 1 1   18    5   34 o   78.962   0.9702   62.378   1.5319   61.756   2.1430   63.028   2.1907   78.560   1.3640   79.364   1.3802 -0.8038559 1.940417 
1 1 1   18    5   35 o  133.344   0.8858  177.719   2.3603  173.288   3.2594  182.604   3.4225  131.600   1.2384  135.089   1.2668 -3.489029 1.771525 
1 1 1   18    5   36 o  100.147   0.8925  100.350   1.7659  100.442   2.7184  100.284   2.3227  100.181   1.3568  100.113   1.1600 0.6814575E-01 1.785079 
1 1 1   18    5   37 o   91.798   0.7511   84.313   1.3789   84.298   1.9558   84.329   1.9443   91.790   1.0654   91.807   1.0589 -0.1728821E-01 1.502109 
1 1 1   18    5   38 o   47.112   0.9334   22.212   0.8794   22.449   1.2551   21.983   1.2324   47.359   1.3251   46.865   1.3149 0.4935493 1.866744 
1 1 1   18    5   39 o   59.095   0.8168   35.016   0.9590   35.565   1.2900   34.339   1.4339   59.616   1.0819   58.573   1.2240 1.042427 1.633652 
1 1 1   18    5   40 o   86.783   0.6971   75.342   1.2096   76.062   1.7339   74.660   1.6884   87.186   0.9943   86.379   0.9773 0.8067093 1.394219 
1 1 1   18    5   41 o   21.839   1.5102   4.7798   0.6592   4.5547   0.9162   5.0214   0.9492   21.306   2.1501   22.372   2.1213 -1.065996 3.020360 
1 1 1   18    5   42 o   67.904   0.6681   46.036   0.9054   47.685   1.3334   44.627   1.2333   69.028   0.9658   66.780   0.9234 2.247810 1.336201 
1 1 1   18    5   43 o   86.469   0.6297   74.806   1.0889   73.822   1.5244   75.832   1.5559   85.888   0.8874   87.049   0.8937 -1.160904 1.259439 
1 1 1   18    5   44 o   43.281   0.6102   18.747   0.5282   18.947   0.7490   18.549   0.7449   43.511   0.8607   43.051   0.8651 0.4601135 1.220331 
1 1 1   18    5   45 o   49.309   0.8303   24.341   0.8186   24.937   1.1735   23.777   1.1425   49.896   1.1759   48.722   1.1724 1.174606 1.660537 
1 1 1   18    5   46 o   38.994   1.0037   15.270   0.7708   15.110   1.1958   15.385   1.0083   38.809   1.5406   39.179   1.2868 -0.3703156 2.007310 
1 1 1   18    5   47 o   47.212   0.7819   22.336   0.7381   22.281   1.0570   22.387   1.0311   47.155   1.1208   47.270   1.0906 -0.1149368 1.563879 
1 1 1   18    5   48 o  120.727   0.8066  146.057   1.9471  147.766   2.7864  144.427   2.7220  121.415   1.1475  120.039   1.1338 1.376251 1.613153 
1 1 1   18    5   49 o   47.377   0.7568   22.504   0.7168   22.401   1.0265   22.603   1.0014   47.268   1.0858   47.485   1.0545 -0.2162857 1.513605 
1 1 1   18    5   50 f   75.372   0.6479   56.938   0.9766   57.314   1.3811   56.562   1.3813   75.621   0.9131   75.123   0.9194 0.4984131 1.295779 
1 1 1   18    5   51 o   19.204   1.2642   3.7163   0.4837   4.1850   0.7006   3.2893   0.6687   20.366   1.7201   18.042   1.8532 2.323206 2.528483 
1 1 1   18    5   52 o   48.494   0.6059   23.581   0.5876   23.622   0.8286   23.539   0.8336   48.537   0.8535   48.451   0.8602 0.8588409E-01 1.211806 
1 1 1   18    5   53 o   18.203   1.1731   3.3563   0.4242   3.3598   0.6379   3.3535   0.5679   18.198   1.7527   18.208   1.5596 -0.1023674E-01 2.346130 
1 1 1   18    5   54 o   13.665   1.4195   1.8972   0.3860   2.0257   0.5818   1.7962   0.5159   14.066   2.0682   13.263   1.9448 0.8025446 2.838970 
1 1 1   18    5   55 o   16.865   0.9573   2.8821   0.3227   2.8061   0.4589   2.9564   0.4539   16.641   1.3789   17.089   1.3281 -0.4481106 1.914503 
1 1 1   18    5   56 o   11.666   1.5137   1.5045   0.3257   1.6726   0.4095   1.2148   0.5375   12.797   1.5998   10.535   2.5702 2.262228 3.027387 
1 1 1   18    5   57 o   27.953   0.5424   7.8546   0.3024   7.7925   0.4115   7.9274   0.4457   27.839   0.7391   28.067   0.7941 -0.2281456 1.084831 
1 1 1   18    5   58 o   21.159   0.5879   4.5188   0.2487   4.6318   0.3496   4.4031   0.3538   21.430   0.8157   20.888   0.8469 0.5425129 1.175838 
1 1 1   18    5   59 o   9.2817   1.1682   0.9051   0.2120   0.8213   0.2896   1.0018   0.3111   8.7371   1.7184   9.8264   1.5830 -1.089290 2.336340 
1 1 1   18    5   60 o   14.715   0.6518   2.2055   0.1911   2.2900   0.2624   2.1100   0.2789   15.028   0.8730   14.403   0.9682 0.6252356 1.303641 
1 1 1   18    5   61 o   15.518   0.5605   2.4323   0.1730   2.3587   0.2310   2.5261   0.2609   15.262   0.7569   15.775   0.8270 -0.5130787 1.121062 
1 1 1   18    5   62 o   7.5786   1.0551   0.6566   0.1534   0.8342   0.2053   0.4323   0.2307   8.9610   1.1458   6.1962   1.7721 2.764738 2.110284 
1 1 1   18    5   63 o   14.905   0.4657   2.2766   0.1358   2.3648   0.1769   2.1499   0.2120   15.286   0.5786   14.524   0.7298 0.7619352 0.9313859 
1 1 1   18    5   64 o   10.311   0.6140   1.0943   0.1250   1.0674   0.1633   1.1322   0.1942   10.184   0.8019   10.438   0.9301 -0.2534847 1.228073 
1 1 1   18    5   65 o   7.0670   0.8238   0.5459   0.1118   0.5632   0.1475   0.5226   0.1714   7.3030   1.0101   6.8309   1.3015 0.4720693 1.647511 
1 1 1   18    5   66 o   3.5840   0.9968   0.1073   0.1040   0.1090   0.1377   0.1051   0.1588   3.5334   1.3671   3.6346   1.4509 -0.1011975 1.993538 
1 1 1   18    5   67 o   8.0740   0.5408   0.7184   0.0823   0.8592   0.1080   0.5236   0.1270   9.1412   0.5906   7.0069   0.9060 2.134319 1.081530 
1 1 1   18    5   68 f   6.1487   0.6564   0.4251   0.0766   0.4852   0.1033   0.3518   0.1140   6.7586   0.7643   5.5387   1.0675 1.219848 1.312873 
1 1 1   18    5   69 o   5.8229   0.7435   0.3900   0.0827   0.3885   0.1304   0.3910   0.1070   5.6847   1.1860   5.9612   0.8971 -0.2765169 1.487082 
1 1 1   18    5   70 o   2.7944   0.8194   0.0233   0.0767   0.1270   0.1240  -0.0409   0.0976   3.4162   1.3033   2.1725   0.9935 1.243764 1.638831 
1 1 1   18    5   71 o   3.7874   0.8653   0.1667   0.0705   0.1933   0.1283   0.1552   0.0844   3.9467   1.3505   3.6282   1.0822 0.3185496 1.730607 
1 1 1   18    5   72 o   2.9369   0.7327   0.0923   0.0537   0.0821   0.0750   0.1030   0.0770   2.8237   1.0261   3.0500   1.0461 -0.2262886 1.465387 
1 1 1   18    5   73 f   5.5710   0.4161   0.3215   0.0457   0.3367   0.0716   0.3112   0.0593   5.6626   0.6326   5.4794   0.5407 0.1832104 0.8321865 
1 1 1   18    5   74 o   5.2124   0.4279   0.2760   0.0434   0.3190   0.0719   0.2514   0.0544   5.5033   0.6534   4.9215   0.5528 0.5817671 0.8558434 
1 1 1   18    5   75 o   2.6884   0.6778   0.0739   0.0467   0.0548   0.0679   0.0911   0.0643   2.4981   0.9610   2.8788   0.9562 -0.3807430 1.355681 
1 1 1   18    5   76 o   2.1295   0.6350   0.0141   0.0464   0.0331   0.0688  -0.0017   0.0628   2.3076   0.9418   1.9513   0.8520 0.3563628 1.269967 
1 1 1   18    6    0 o  431.081   2.2322  1858.90   27.214  1858.90   27.214  1858.90   27.214  431.081   3.1569  431.081   3.1569 0.000000 0.000000 
1 1 1   18    6    1 o  205.935   1.4782  424.353   6.0809  428.595   8.4222  419.732   8.7890  207.012   2.0342  204.859   2.1451 2.153198 2.956300 
1 1 1   18    6    2 o  510.242   2.5896  2604.58   26.426  2602.51   37.260  2606.68   37.484  510.039   3.6527  510.446   3.6717 -0.4073181 5.179126 
1 1 1   18    6    3 f  387.387   2.2023  1501.50   17.053  1490.21   24.484  1512.14   23.765  385.969   3.1717  388.804   3.0562 -2.834656 4.404575 
1 1 1   18    6    4 o  322.918   1.9510  1042.83   12.599  1030.10   17.660  1056.02   17.979  320.911   2.7516  324.924   2.7666 -4.012878 3.901985 
1 1 1   18    6    5 o  159.756   1.5274  255.234   4.8798  250.207   6.8655  260.366   6.9372  158.167   2.1703  161.346   2.1498 -3.179535 3.054820 
1 1 1   18    6    6 o  174.101   1.8770  303.007   6.5225  305.928   9.5521  300.456   8.9279  174.885   2.7310  173.317   2.5756 1.568649 3.753916 
1 1 1   18    6    7 o  448.320   2.5156  2010.77   22.555  2016.82   32.051  2004.84   31.747  448.987   3.5692  447.654   3.5459 1.334015 5.031185 
1 1 1   18    6    8 o  157.813   1.6794  248.986   5.2961  246.425   7.3251  251.792   7.6663  156.963   2.3334  158.663   2.4159 -1.699097 3.358760 
1 1 1   18    6    9 o  398.332   2.5544  1589.01   20.238  1602.38   27.290  1572.66   30.167  400.207   3.4094  396.456   3.8046 3.750977 5.108744 
1 1 1   18    6   10 o  316.483   2.0107  1001.81   12.726  1010.44   18.166  993.486   17.832  317.822   2.8579  315.145   2.8292 2.677155 4.021398 
1 1 1   18    6   11 o  160.517   1.4823  257.711   4.7563  257.902   6.6271  257.509   6.8304  160.579   2.0635  160.455   2.1284 0.1234894 2.964519 
1 1 1   18    6   12 o   97.293   2.0117   94.481   3.9098   99.167   5.7029   90.325   5.3706   99.564   2.8639   95.022   2.8259 4.541649 4.023444 
1 1 1   18    6   13 o  475.215   2.9692  2258.92   28.001  2270.40   42.371  2250.02   37.310  476.262   4.4483  474.168   3.9342 2.093811 5.938499 
1 1 1   18    6   14 o  212.864   1.6763  453.221   7.1355  462.830   10.129  443.753   10.054  215.105   2.3544  210.624   2.3867 4.480698 3.352527 
1 1 1   18    6   15 o  105.750   1.9315  112.368   4.0148  109.134   6.2401  114.653   5.2444  104.442   2.9873  107.059   2.4493 -2.616692 3.863056 
1 1 1   18    6   16 o  274.781   1.9552  756.220   10.402  758.733   13.166  752.045   16.969  275.405   2.3904  274.157   3.0948 1.247681 3.910481 
1 1 1   18    6   17 o  148.418   1.9376  218.655   5.5592  213.820   6.9776  227.056   9.1988  146.199   2.3863  150.637   3.0533 -4.438965 3.875191 
1 1 1   18    6   18 o  294.098   1.7234  865.411   10.136  853.117   14.359  877.619   14.309  292.015   2.4587  296.181   2.4156 -4.166077 3.446768 
1 1 1   18    6   19 o  171.978   1.2149  295.682   4.1740  292.687   5.7544  299.007   6.0635  171.060   1.6820  172.895   1.7535 -1.835098 2.429805 
1 1 1   18    6   20 o   43.214   2.3286   18.546   2.0003   17.441   2.6580   19.989   3.0377   41.743   3.1837   44.685   3.3991 -2.941978 4.657242 
1 1 1   18    6   21 o   48.486   2.0016   23.459   1.9371   21.493   2.6667   25.655   2.8184   46.341   2.8773   50.631   2.7833 -4.289860 4.003137 
1 1 1   18    6   22 o  251.147   1.4048  631.005   7.0555  630.511   9.8990  631.516   10.059  251.048   1.9715  251.246   2.0018 -0.1982117 2.809659 
1 1 1   18    6   23 o  145.637   1.1189  212.072   3.2573  214.788   4.6985  209.558   4.5198  146.534   1.6032  144.740   1.5614 1.794052 2.237877 
1 1 1   18    6   24 o  159.875   1.0935  255.674   3.4964  258.807   4.9575  252.575   4.9318  160.849   1.5410  158.900   1.5519 1.948746 2.187023 
1 1 1   18    6   25 o  131.300   1.3828  172.479   3.6143  172.327   4.8808  172.664   5.3782  131.239   1.8595  131.360   2.0471 -0.1207733 2.765597 
1 1 1   18    6   26 o  149.175   1.0343  222.621   3.0853  223.137   4.3237  222.087   4.4039  149.352   1.4475  148.999   1.4778 0.3530121 2.068602 
1 1 1   18    6   27 o   73.376   1.0967   53.881   1.6089   54.861   2.2610   52.876   2.2900   74.052   1.5266   72.700   1.5749 1.352615 2.193410 
1 1 1   18    6   28 o   72.431   1.1711   52.500   1.6888   52.414   2.5091   52.571   2.2835   72.375   1.7334   72.487   1.5751 -0.1124344 2.342102 
1 1 1   18    6   29 o  102.841   1.0051  105.823   2.0611  105.710   3.0330  105.919   2.8095  102.788   1.4754  102.894   1.3652 -0.1055298 2.010123 
1 1 1   18    6   30 o   33.998   1.7550   11.604   1.1905   11.057   1.7170   12.111   1.6520   33.223   2.5840   34.774   2.3754 -1.551155 3.509933 
1 1 1   18    6   31 o   51.846   1.2758   26.905   1.3229   27.005   1.8768   26.806   1.8649   51.941   1.8067   51.750   1.8018 0.1908646 2.551600 
1 1 1   18    6   32 o  112.741   1.0100  127.181   2.2774  128.033   3.2366  126.345   3.2050  113.115   1.4307  112.367   1.4261 0.7477798 2.020053 
1 1 1   18    6   33 o  104.081   0.8961  108.392   1.8653  110.180   2.6418  106.614   2.6340  104.938   1.2588  103.225   1.2759 1.712814 1.792298 
1 1 1   18    6   34 o   95.094   0.8024   90.470   1.5259   90.105   2.1455   90.844   2.1707   94.900   1.1304   95.288   1.1390 -0.3879776 1.604739 
1 1 1   18    6   35 o   59.515   0.8805   35.407   1.0475   36.938   1.5085   33.982   1.4557   60.756   1.2415   58.274   1.2490 2.481991 1.761026 
1 1 1   18    6   36 o   33.464   1.2951   11.222   0.8654   11.100   1.2566   11.333   1.1934   33.288   1.8874   33.639   1.7739 -0.3510780 2.590164 
1 1 1   18    6   37 o   79.656   0.7382   63.484   1.1759   64.029   1.6692   62.947   1.6569   79.995   1.0433   79.317   1.0445 0.6784439 1.476303 
1 1 1   18    6   38 o   15.846   2.3344   2.6082   0.7302   1.8387   1.0278   3.3928   1.0377   13.315   3.7184   18.377   2.8235 -5.061712 4.668845 
1 1 1   18    6   39 o   18.977   1.9305   3.5946   0.7299   3.3515   0.9811   3.8959   1.0923   18.265   2.6857   19.690   2.7737 -1.424675 3.860911 
1 1 1   18    6   40 o   70.858   0.6917   50.239   0.9803   49.789   1.3789   50.698   1.3938   70.537   0.9774   71.178   0.9791 -0.6404800 1.383479 
1 1 1   18    6   41 o   55.286   0.7185   30.590   0.7944   30.498   1.1146   30.684   1.1325   55.203   1.0095   55.370   1.0227 -0.1675110 1.437011 
1 1 1   18    6   42 o   27.667   1.1195   7.6906   0.6180   8.1033   0.8613   7.2530   0.8871   28.436   1.5145   26.898   1.6490 1.538586 2.238948 
1 1 1   18    6   43 o   51.819   0.6756   26.887   0.6990   27.044   0.9630   26.712   1.0163   51.981   0.9263   51.657   0.9837 0.3235207 1.351216 
1 1 1   18    6   44 f   55.802   0.6046   31.161   0.6748   30.728   0.9478   31.606   0.9608   55.409   0.8553   56.195   0.8549 -0.7859001 1.209292 
1 1 1   18    6   45 o   12.209   1.7720   1.5645   0.4183   1.3686   0.5967   1.7538   0.5867   11.420   2.6596   12.998   2.3423 -1.577859 3.543983 
1 1 1   18    6   46 o   59.526   0.7185   35.471   0.8549   36.072   1.2337   34.917   1.1858   60.010   1.0279   59.043   1.0042 0.9663849 1.437019 
1 1 1   18    6   47 o   29.644   1.1390   8.8261   0.6752   8.9762   0.9623   8.6806   0.9477   29.892   1.6096   29.396   1.6119 0.4964905 2.277946 
1 1 1   18    6   48 o   38.352   0.8819   14.760   0.6761   14.184   0.9547   15.341   0.9577   37.598   1.2696   39.107   1.2245 -1.508560 1.763891 
1 1 1   18    6   49 o   39.356   0.8185   15.546   0.6441   15.179   0.9128   15.911   0.9089   38.891   1.1735   39.822   1.1413 -0.9308167 1.636934 
1 1 1   18    6   50 o   42.781   0.7093   18.358   0.6068   18.492   0.8546   18.222   0.8618   42.939   0.9952   42.623   1.0109 0.3169479 1.418568 
1 1 1   18    6   51 o   27.236   0.8815   7.4577   0.4801   7.6499   0.6810   7.2679   0.6769   27.586   1.2344   26.886   1.2587 0.7003498 1.762987 
1 1 1   18    6   52 o   37.084   0.6608   13.807   0.4900   13.833   0.6853   13.779   0.7008   37.122   0.9230   37.046   0.9459 0.7562256E-01 1.321608 
1 1 1   18    6   53 o   13.777   1.4314   1.9323   0.3921   1.9998   0.5913   1.8793   0.5238   13.977   2.1154   13.576   1.9291 0.4011402 2.862894 
1 1 1   18    6   54 o   7.2929   1.7947   0.4841   0.3329   0.2432   0.4792   0.7089   0.4628   6.3548   2.5258   8.2310   2.5504 -1.876226 3.589443 
1 1 1   18    6   55 o   10.544   1.4982   1.1892   0.3051   1.0996   0.4284   1.2813   0.4345   10.114   2.1801   10.975   2.0557 -0.8608007 2.996483 
1 1 1   18    6   56 o   7.3324   1.7729   0.4635   0.3109   0.2668   0.3890   0.8119   0.5175   5.9795   2.3008   8.6853   2.6980 -2.705795 3.545834 
1 1 1   18    6   57 f   12.994   0.9677   1.7274   0.2512   1.7604   0.3490   1.6919   0.3618   13.131   1.3290   12.857   1.4069 0.2739983 1.935304 
1 1 1   18    6   58 o   23.228   0.5258   5.4395   0.2435   6.0292   0.3483   4.8760   0.3404   24.467   0.7117   21.989   0.7741 2.478218 1.051595 
1 1 1   18    6   59 o   15.423   0.6999   2.4193   0.2157   2.5209   0.3056   2.3183   0.3046   15.751   0.9701   15.095   1.0090 0.6559677 1.399716 
1 1 1   18    6   60 o   23.473   0.4290   5.5562   0.2008   5.6198   0.2746   5.4830   0.2945   23.625   0.5811   23.321   0.6313 0.3036728 0.8580530 
1 1 1   18    6   61 o   4.7078   1.2516   0.1531   0.1712  -0.0145   0.2363   0.3383   0.2484   3.7895   1.6539   5.6261   1.8789 -1.836600 2.503125 
1 1 1   18    6   62 o   13.042   0.6017   1.7447   0.1559   1.7680   0.2094   1.7159   0.2333   13.158   0.7958   12.925   0.9027 0.2332554 1.203346 
1 1 1   18    6   63 o   6.4419   1.0950   0.4584   0.1394   0.3573   0.1828   0.5985   0.2153   5.6029   1.5694   7.2808   1.5274 -1.677942 2.190008 
1 1 1   18    6   64 o   7.8468   0.8653   0.7009   0.1251   0.8221   0.1637   0.5308   0.1939   8.8772   0.9218   6.8165   1.4646 2.060711 1.730522 
1 1 1   18    6   65 o   3.8574   1.0558   0.1278   0.1210   0.1964   0.1572   0.0285   0.1893   4.2553   1.4914   3.4595   1.4948 0.7958500 2.111563 
1 1 1   18    6   66 o   3.7010   1.0187   0.1243   0.1080   0.1116   0.1449   0.1401   0.1619   3.5670   1.3978   3.8350   1.4824 -0.2679386 2.037484 
1 1 1   18    6   67 o   3.1504   0.9041   0.0688   0.0905   0.0238   0.1250   0.1183   0.1311   2.8316   1.2189   3.4692   1.3357 -0.6375761 1.808263 
1 1 1   18    6   68 o   3.7216   0.9541   0.1596   0.0917   0.2082   0.1391   0.1222   0.1220   4.0663   1.4047   3.3769   1.2916 0.6894507 1.908238 
1 1 1   18    6   69 o   4.2806   0.8335   0.2215   0.0730   0.2304   0.1127   0.2151   0.0958   4.3195   1.2395   4.2418   1.1146 0.7774496E-01 1.666981 
1 1 1   18    6   70 o   3.2936   0.8367   0.1215   0.0697   0.1105   0.1124   0.1284   0.0888   3.2475   1.2402   3.3396   1.1236 -0.9210300E-01 1.673435 
1 1 1   18    6   71 o   2.4693   0.7113   0.0262   0.0606  -0.0547   0.0931   0.0858   0.0799   2.0533   0.9514   2.8853   1.0577 -0.8319666 1.422671 
1 1 1   18    6   72 o   5.3549   0.5122   0.2935   0.0531   0.3541   0.0897   0.2609   0.0658   5.7358   0.7823   4.9740   0.6613 0.7617745 1.024325 
1 1 1   18    6   73 f   2.0212   0.6410  -0.0183   0.0522  -0.0068   0.0839  -0.0255   0.0667   2.1938   0.9700   1.8485   0.8380 0.3453153 1.281905 
1 1 1   18    6   74 o   2.0126   0.6378  -0.0223   0.0538  -0.0509   0.0769   0.0053   0.0754   1.8570   0.8622   2.1681   0.9401 -0.3111051 1.275584 
1 1 1   18    6   75 f   2.9354   0.6863   0.0947   0.0466   0.1029   0.0701   0.0883   0.0624   3.0326   0.9983   2.8381   0.9421 0.1945186 1.372628 
1 1 1   18    7    0 o  208.229   1.7314  433.822   10.194  433.822   10.194  433.822   10.194  208.229   2.4486  208.229   2.4486 0.000000 0.000000 
1 1 1   18    7    1 o  245.942   1.8508  604.945   9.1023  599.983   12.746  610.110   13.003  244.913   2.6021  246.971   2.6325 -2.057510 3.701509 
1 1 1   18    7    2 o  198.744   1.7197  395.962   6.8060  384.745   10.024  405.556   9.2702  196.124   2.5556  201.363   2.3019 -5.239166 3.439396 
1 1 1   18    7    3 o  415.519   2.3667  1727.19   19.667  1712.68   27.656  1742.03   27.975  413.754   3.3421  417.283   3.3520 -3.529114 4.733440 
1 1 1   18    7    4 o  320.047   1.9307  1024.56   12.358  1014.60   17.417  1034.66   17.538  318.480   2.7344  321.613   2.7266 -3.133392 3.861474 
1 1 1   18    7    5 o  342.786   2.3104  1174.30   15.639  1183.32   24.153  1167.79   20.522  343.906   3.5116  341.666   3.0033 2.240906 4.620720 
1 1 1   18    7    6 o  175.860   1.6686  309.028   5.8459  312.807   8.6842  305.896   7.9053  176.841   2.4554  174.880   2.2602 1.961121 3.337272 
1 1 1   18    7    7 o  231.515   1.7823  535.715   8.2414  543.931   12.011  528.407   11.329  233.189   2.5754  229.840   2.4645 3.348999 3.564626 
1 1 1   18    7    8 o  390.900   2.3696  1528.74   18.525  1542.56   26.286  1515.11   26.112  392.654   3.3473  389.145   3.3550 3.508789 4.739239 
1 1 1   18    7    9 o  190.322   2.3735  363.549   8.8150  367.696   11.324  357.172   14.043  191.715   2.9533  188.928   3.7166 2.786209 4.747069 
1 1 1   18    7   10 o  320.562   2.0279  1027.68   12.999  1049.93   18.580  1006.33   18.193  323.961   2.8676  317.164   2.8681 6.797760 4.055775 
1 1 1   18    7   11 o  127.867   1.8107  163.277   4.6150  166.799   6.8441  160.340   6.2495  129.127   2.6501  126.606   2.4681 2.521606 3.621410 
1 1 1   18    7   12 o  339.456   2.1021  1152.82   14.269  1150.89   20.003  1154.81   20.361  339.168   2.9489  339.743   2.9965 -0.5746460 4.204154 
1 1 1   18    7   13 o  401.564   2.3220  1614.63   18.305  1607.79   28.750  1619.30   23.738  400.823   3.5864  402.304   2.9503 -1.480438 4.643968 
1 1 1   18    7   14 o  412.431   2.1224  1701.52   17.502  1683.76   24.424  1720.26   25.094  410.221   2.9769  414.640   3.0260 -4.418945 4.244827 
1 1 1   18    7   15 o  176.255   1.2884  310.707   4.5410  317.961   6.4521  303.586   6.3924  178.294   1.8094  174.217   1.8346 4.077576 2.576752 
1 1 1   18    7   16 o  179.986   1.2741  324.043   4.5855  324.543   6.4252  323.525   6.5462  180.128   1.7835  179.844   1.8200 0.2834930 2.548167 
1 1 1   18    7   17 f  238.788   1.4826  571.385   7.0425  580.274   9.5223  560.651   10.463  240.847   1.9768  236.730   2.2100 4.117584 2.965117 
1 1 1   18    7   18 o  112.272   1.2501  126.161   2.8044  128.089   3.9020  124.101   4.0334  113.160   1.7241  111.383   1.8106 1.777016 2.500148 
1 1 1   18    7   19 f  322.038   1.7408  1037.42   11.202  1044.85   16.203  1030.61   15.505  323.140   2.5072  320.937   2.4156 2.203064 3.481513 
1 1 1   18    7   20 o  127.713   1.1173  163.105   2.8499  162.320   3.9242  163.982   4.1458  127.389   1.5402  128.038   1.6190 -0.6486511 2.234577 
1 1 1   18    7   21 f  265.916   1.4574  707.398   7.7504  715.641   11.019  699.328   10.903  267.449   2.0601  264.383   2.0620 3.065857 2.914749 
1 1 1   18    7   22 o  143.165   1.1901  204.853   3.3474  204.059   4.3409  206.017   5.2579  142.828   1.5196  143.502   1.8320 -0.6739502 2.380213 
1 1 1   18    7   23 o   54.595   1.6486   29.900   1.7955   31.178   2.4880   28.511   2.5938   55.817   2.2287   53.373   2.4299 2.443687 3.297223 
1 1 1   18    7   24 o  312.635   1.6306  978.159   10.195  986.635   14.502  969.875   14.337  313.974   2.3094  311.297   2.3027 2.677277 3.261239 
1 1 1   18    7   25 o   68.338   1.1840   46.768   1.6166   48.035   2.2553   45.429   2.3183   69.291   1.6274   67.384   1.7202 1.906921 2.368052 
1 1 1   18    7   26 o  105.878   1.2757  112.410   2.6865  114.605   3.6341  109.765   3.9892  107.024   1.6978  104.732   1.9045 2.291740 2.551400 
1 1 1   18    7   27 o  175.779   1.0649  309.100   3.7427  307.374   5.2308  310.912   5.3575  175.277   1.4922  176.281   1.5196 -1.004272 2.129719 
1 1 1   18    7   28 o   87.848   1.2485   76.941   2.1684   79.116   3.3499   75.373   2.8449   88.907   1.8839   86.788   1.6390 2.119354 2.497098 
1 1 1   18    7   29 o  110.197   1.0052  121.467   2.2150  119.849   3.0942  123.169   3.1722  109.445   1.4136  110.950   1.4296 -1.504929 2.010468 
1 1 1   18    7   30 o  142.638   0.9794  203.548   2.7937  201.718   3.9204  205.435   3.9823  141.987   1.3805  143.288   1.3896 -1.301697 1.958793 
1 1 1   18    7   31 o   73.761   0.9515   54.358   1.4025   56.594   2.0321   52.325   1.9382   75.206   1.3510   72.315   1.3401 2.891869 1.902951 
1 1 1   18    7   32 o   80.155   0.9641   64.402   1.5331   65.199   2.0494   63.390   2.3102   80.722   1.2694   79.587   1.4513 1.135063 1.928146 
1 1 1   18    7   33 o   15.182   3.1500   2.3618   1.0182   2.3799   1.4357   2.3435   1.4442   15.227   4.4418   15.137   4.4677 0.8977222E-01 6.299971 
1 1 1   18    7   34 f   52.090   1.0864   27.154   1.1316   26.541   1.5852   27.791   1.6159   51.491   1.5393   52.690   1.5334 -1.198792 2.172755 
1 1 1   18    7   35 o  122.048   0.8695  149.052   2.1218  148.574   2.9659  149.552   3.0368  121.849   1.2170  122.247   1.2421 -0.3985596 1.738938 
1 1 1   18    7   36 o   11.119   2.6395   0.9325   0.7783   1.9950   1.1080  -0.1023   1.0934   13.867   3.8570   8.3705   3.6042 5.496200 5.278915 
1 1 1   18    7   37 f  101.391   0.7344  102.866   1.4892  102.819   2.0920  102.915   2.1204  101.368   1.0319  101.414   1.0454 -0.4649353E-01 1.468886 
1 1 1   18    7   38 o  115.954   0.7986  134.580   1.8516  135.210   2.5899  133.922   2.6481  116.233   1.1141  115.676   1.1446 0.5574951 1.597295 
1 1 1   18    7   39 o   28.057   1.2451   7.8855   0.6984   7.7478   0.9727   8.0321   1.0035   27.804   1.7492   28.309   1.7724 -0.5048561 2.490221 
1 1 1   18    7   40 o   73.930   0.6739   54.668   0.9959   53.869   1.3825   55.530   1.4357   73.369   0.9422   74.491   0.9637 -1.121582 1.347721 
1 1 1   18    7   41 o   30.942   1.0530   9.5157   0.6490   8.6924   0.8717   10.539   0.9720   29.453   1.4798   32.431   1.4986 -2.977913 2.106098 
1 1 1   18    7   42 o   78.912   0.6478   62.304   1.0214   62.787   1.4801   61.865   1.4112   79.202   0.9344   78.621   0.8975 0.5808258 1.295618 
1 1 1   18    7   43 o   53.310   0.7098   28.560   0.7499   27.605   1.1289   29.314   1.0033   52.506   1.0750   54.115   0.9270 -1.609783 1.419508 
1 1 1   18    7   44 o   28.320   0.9440   8.0295   0.5344   7.7024   0.7417   8.3825   0.7706   27.721   1.3378   28.919   1.3323 -1.198376 1.888000 
1 1 1   18    7   45 o   46.198   0.6159   21.305   0.5678   20.474   0.7726   22.282   0.8374   45.222   0.8542   47.175   0.8876 -1.952480 1.231845 
1 1 1   18    7   46 o   38.625   0.7079   14.724   0.5057   15.523   0.9201   14.379   0.6053   39.352   1.1690   37.898   0.7985 1.454330 1.415707 
1 1 1   18    7   47 o   16.025   1.9398   2.6612   0.6045   2.8820   0.8385   2.4222   0.8722   16.872   2.4848   15.179   2.9795 1.693113 3.879643 
1 1 1   18    7   48 o   16.390   1.7049   2.7253   0.5588   2.7268   0.7852   2.7236   0.7954   16.396   2.3944   16.383   2.4276 0.1279831E-01 3.409772 
1 1 1   18    7   49 o   59.133   0.6436   35.051   0.7611   35.480   1.0777   34.625   1.0751   59.494   0.9057   58.771   0.9147 0.7227592 1.287211 
1 1 1   18    7   50 o   40.320   0.7046   16.311   0.5681   16.361   0.7963   16.259   0.8106   40.385   0.9859   40.255   1.0069 0.1291962 1.409188 
1 1 1   18    7   51 o   28.273   0.8120   8.0359   0.4591   8.2126   0.6555   7.8659   0.6431   28.578   1.1468   27.968   1.1498 0.6100750 1.623959 
1 1 1   18    7   52 f   26.890   0.7781   7.2771   0.4182   7.0034   0.5909   7.5519   0.5921   26.380   1.1199   27.399   1.0805 -1.019445 1.556159 
1 1 1   18    7   53 o   28.975   0.7964   8.3622   0.4367   8.7682   0.7588   8.1611   0.5340   29.460   1.2879   28.490   0.9372 0.9699917 1.592758 
1 1 1   18    7   54 o   15.207   1.0641   2.3504   0.3235   2.4393   0.4649   2.2670   0.4505   15.487   1.5009   14.928   1.5089 0.5584164 2.128211 
1 1 1   18    7   55 o   9.0606   1.5771   0.8881   0.2874   1.1102   0.4111   0.6758   0.4020   10.169   2.0931   7.9524   2.3597 2.216423 3.154218 
1 1 1   18    7   56 o   18.105   0.8790   3.3293   0.3081   3.3161   0.3895   3.3513   0.5036   18.095   1.0763   18.115   1.3900 -0.1948738E-01 1.758009 
1 1 1   18    7   57 o   24.406   0.5596   5.9856   0.2727   6.3964   0.4005   5.6307   0.3723   25.183   0.7952   23.630   0.7877 1.553368 1.119298 
1 1 1   18    7   58 f   9.8204   1.1710   1.0235   0.2221   1.2296   0.3195   0.8308   0.3090   10.903   1.4652   8.7377   1.8272 2.165364 2.342100 
1 1 1   18    7   59 o   19.575   0.5313   3.8733   0.2080   3.9042   0.2964   3.8434   0.2919   19.652   0.7542   19.499   0.7485 0.1521854 1.062592 
1 1 1   18    7   60 o   8.9620   1.1120   0.8859   0.1897   1.0303   0.2557   0.7089   0.2830   9.9549   1.2841   7.9691   1.8157 1.985769 2.223903 
1 1 1   18    7   61 o   4.1379   1.2437   0.0478   0.1801   0.0704   0.2516   0.0240   0.2580   4.2104   1.7671   4.0654   1.7507 0.1450615 2.487483 
1 1 1   18    7   62 o   8.1060   1.0567   0.7488   0.1632   0.9888   0.2269   0.4918   0.2348   9.6938   1.1703   6.5182   1.7598 3.175589 2.113419 
1 1 1   18    7   63 o   13.566   0.5266   1.8826   0.1424   1.8166   0.1922   1.9628   0.2119   13.314   0.7218   13.819   0.7669 -0.5041761 1.053169 
1 1 1   18    7   64 o   10.746   0.5314   1.2068   0.1114   1.2699   0.1449   1.1157   0.1741   11.136   0.6506   10.356   0.8404 0.7796192 1.062799 
1 1 1   18    7   65 o   9.3508   0.5395   0.9252   0.0984   1.0098   0.1300   0.8114   0.1507   9.9074   0.6560   8.7943   0.8568 1.113145 1.079064 
1 1 1   18    7   66 o   3.4193   0.9389   0.1078   0.0919   0.1125   0.1260   0.1025   0.1345   3.4311   1.3123   3.4075   1.3431 0.2366781E-01 1.877781 
1 1 1   18    7   67 o   3.9996   0.8540   0.1908   0.0789   0.2639   0.1089   0.1101   0.1144   4.7115   1.1614   3.2876   1.2525 1.423878 1.708060 
1 1 1   18    7   68 o   2.6307   0.8090   0.0184   0.0791   0.0327   0.1023  -0.0029   0.1248   2.6295   1.1163   2.6319   1.1713 -0.2432108E-02 1.618064 
1 1 1   18    7   69 o   6.5667   0.5733   0.4707   0.0711   0.4513   0.1202   0.4812   0.0883   6.3739   0.9427   6.7595   0.6528 -0.3856249 1.146699 
1 1 1   18    7   70 o   2.7859   0.7508   0.0717   0.0592   0.0983   0.0824   0.0432   0.0852   3.0204   1.0777   2.5514   1.0456 0.4690359 1.501570 
1 1 1   18    7   71 o   2.7724   0.7128   0.0757   0.0526   0.1067   0.0738   0.0436   0.0751   3.0835   1.0243   2.4613   0.9916 0.6221695 1.425605 
1 1 1   18    7   72 o   4.5538   0.5978   0.2233   0.0511   0.2679   0.0844   0.1975   0.0642   4.8786   0.8990   4.2291   0.7883 0.6495385 1.195698 
1 1 1   18    7   73 f   1.8983   0.6127  -0.0399   0.0504  -0.0019   0.0815  -0.0635   0.0642   2.1950   0.9645   1.6016   0.7559 0.5933290 1.225418 
1 1 1   18    7   74 o   2.5071   0.6159   0.0568   0.0441  -0.0218   0.0702   0.1081   0.0567   1.9213   0.8657   3.0930   0.8763 -1.171687 1.231818 
1 1 1   18    7   75 o   2.9255   0.7240   0.0924   0.0523   0.0980   0.0710   0.0857   0.0775   2.9781   1.0043   2.8728   1.0430 0.1053171 1.447939 
1 1 1   18    8    0 o  109.991   1.9536  121.231   6.0691  121.231   6.0691  121.231   6.0691  109.991   2.7628  109.991   2.7628 0.000000 0.000000 
1 1 1   18    8    1 o  352.687   2.3202  1244.67   16.362  1252.03   22.937  1237.04   23.348  353.751   3.2419  351.623   3.3201 2.128479 4.640372 
1 1 1   18    8    2 o   34.534   5.3545   12.876   3.6460   15.968   4.7743   8.5498   5.6473   39.925   5.9791   29.143   8.8844 10.78185 10.70894 
1 1 1   18    8    3 f   76.341   2.6471   59.637   3.9461   66.926   5.2660   50.302   5.9592   81.788   3.2193   70.894   4.2029 10.89410 5.294218 
1 1 1   18    8    4 o  341.885   2.9482  1169.20   19.846  1173.56   30.938  1166.16   25.869  342.401   4.5178  341.370   3.7890 1.030457 5.896405 
1 1 1   18    8    5 o  204.827   1.8612  420.053   7.6072  425.455   10.449  413.962   11.096  206.232   2.5334  203.423   2.7274 2.809723 3.722461 
1 1 1   18    8    6 o  171.703   1.8413  294.895   6.3207  293.984   8.8123  295.860   9.0708  171.431   2.5702  171.975   2.6372 -0.5444794 3.682540 
1 1 1   18    8    7 o  131.961   2.1227  172.102   5.4039  166.507   6.7477  182.107   9.0236  129.014   2.6151  134.907   3.3444 -5.892883 4.245410 
1 1 1   18    8    8 o  102.493   2.0039  105.502   4.0425  107.485   5.2950  102.732   6.2592  103.656   2.5541  101.330   3.0885 2.326180 4.007771 
1 1 1   18    8    9 o  285.236   1.7720  813.709   10.108  825.324   14.434  802.533   14.158  287.233   2.5127  283.239   2.4994 3.993195 3.544045 
1 1 1   18    8   10 o  387.273   2.1147  1500.62   16.379  1504.86   23.172  1496.39   23.155  387.820   2.9874  386.727   2.9937 1.093048 4.229315 
1 1 1   18    8   11 o  110.535   1.6823  122.188   3.7184  124.704   5.3122  119.771   5.2067  111.650   2.3790  109.420   2.3792 2.230545 3.364549 
1 1 1   18    8   12 o  174.998   1.3542  306.389   4.7294  305.305   6.9135  307.342   6.4840  174.705   1.9786  175.290   1.8495 -0.5847473 2.708430 
1 1 1   18    8   13 o  107.758   1.5555  116.167   3.3516  115.970   4.7895  116.356   4.6917  107.668   2.2242  107.848   2.1751 -0.1800537 3.111003 
1 1 1   18    8   14 o  111.748   1.3104  124.809   2.9257  122.741   4.0335  127.105   4.2503  110.772   1.8206  112.723   1.8853 -1.950890 2.620848 
1 1 1   18    8   15 o   75.873   1.5726   57.404   2.3748   55.784   3.1851   59.432   3.5636   74.673   2.1327   77.073   2.3118 -2.399765 3.145293 
1 1 1   18    8   16 o  197.925   1.4103  391.667   5.5652  389.047   7.5653  394.756   8.2156  197.207   1.9181  198.643   2.0679 -1.435776 2.820543 
1 1 1   18    8   17 o   97.033   1.4575   95.158   2.7220   97.911   3.4400   90.549   4.4517   98.935   1.7385   95.130   2.3398 3.804199 2.914954 
1 1 1   18    8   18 o  124.196   1.2894  154.086   3.1995  149.771   4.4062  158.897   4.6535  122.360   1.8005  126.031   1.8462 -3.671577 2.578787 
1 1 1   18    8   19 o  287.620   1.5799  827.588   9.0816  831.697   13.106  823.793   12.596  288.304   2.2729  286.937   2.1949 1.367188 3.159729 
1 1 1   18    8   20 o   32.953   2.5147   10.905   1.6530   11.449   2.2965   10.320   2.3812   33.811   3.3960   32.096   3.7096 1.715046 5.029305 
1 1 1   18    8   21 o   35.560   2.1976   12.666   1.5625   12.958   2.2041   12.371   2.2154   35.973   3.0636   35.147   3.1516 0.8261185 4.395247 
1 1 1   18    8   22 o  257.084   1.3986  661.327   7.1910  664.056   10.176  658.605   10.163  257.613   1.9751  256.554   1.9807 1.059967 2.797149 
1 1 1   18    8   23 o  119.201   1.0164  142.146   2.4230  143.118   3.4164  141.162   3.4370  119.611   1.4281  118.790   1.4466 0.8208008 2.032830 
1 1 1   18    8   24 o  192.352   1.1424  370.155   4.3942  369.259   6.1546  371.088   6.2759  192.115   1.6018  192.589   1.6293 -0.4736938 2.284857 
1 1 1   18    8   25 o  225.870   1.2542  510.291   5.6643  520.054   8.1248  501.059   7.9010  227.970   1.7820  223.769   1.7654 4.200729 2.508426 
1 1 1   18    8   26 o  299.478   1.5543  897.924   9.3097  899.039   13.146  896.802   13.186  299.665   2.1934  299.290   2.2029 0.3745728 3.108658 
1 1 1   18    8   27 o   53.059   1.2431   28.115   1.3172   27.088   1.8045   29.286   1.9271   52.025   1.7343   54.094   1.7813 -2.068878 2.486129 
1 1 1   18    8   28 o  121.670   0.9331  148.144   2.2695  142.815   3.2049  153.505   3.2144  119.474   1.3412  123.867   1.2975 -4.392792 1.866134 
1 1 1   18    8   29 o   58.216   1.0613   33.916   1.2356   33.841   1.7576   33.989   1.7375   58.153   1.5112   58.280   1.4906 -0.1278000 2.122625 
1 1 1   18    8   30 o  116.533   0.8621  135.867   2.0091  135.747   2.8249  135.991   2.8580  116.481   1.2126  116.585   1.2257 -0.1039810 1.724168 
1 1 1   18    8   31 o   87.888   0.8503   77.335   1.4937   79.266   2.0930   75.330   2.1324   89.008   1.1757   86.768   1.2288 2.240257 1.700651 
1 1 1   18    8   32 o   56.762   1.0182   32.265   1.1545   32.630   1.5987   31.868   1.6690   57.099   1.3999   56.426   1.4789 0.6729202 2.036414 
1 1 1   18    8   33 o   34.652   1.4157   12.075   0.9758   12.557   1.3294   11.512   1.4370   35.409   1.8772   33.895   2.1197 1.513199 2.831424 
1 1 1   18    8   34 o   31.669   1.4071   10.038   0.8907   9.6557   1.2373   10.449   1.2833   31.044   1.9928   32.294   1.9869 -1.250376 2.814107 
1 1 1   18    8   35 o   83.055   0.8268   69.010   1.3725   68.442   1.9026   69.626   1.9819   82.700   1.1503   83.411   1.1880 -0.7107468 1.653688 
1 1 1   18    8   36 o   17.025   2.5519   3.0251   0.8413   2.8257   1.1646   3.2428   1.2167   16.423   3.6417   17.627   3.5759 -1.203773 5.103804 
1 1 1   18    8   37 o   20.660   1.8750   4.2035   0.7671   5.0309   1.1835   3.6042   1.0073   22.379   2.6442   18.941   2.6590 3.437754 3.749950 
1 1 1   18    8   38 o   51.622   0.7979   26.656   0.8235   27.715   1.1797   25.650   1.1499   52.621   1.1209   50.622   1.1358 1.998878 1.595806 
1 1 1   18    8   39 o   99.460   0.6975   98.983   1.3873   98.010   1.9419   99.996   1.9826   98.961   0.9811   99.958   0.9917 -0.9965897 1.395012 
1 1 1   18    8   40 o   11.147   2.5128   1.2161   0.6244   1.1027   0.8195   1.3730   0.9640   10.585   3.4103   11.710   3.6913 -1.124912 5.025575 
1 1 1   18    8   41 o   27.849   1.0779   7.7744   0.6001   7.7715   0.8353   7.7774   0.8626   27.845   1.5000   27.853   1.5484 -0.8497238E-02 2.155833 
1 1 1   18    8   42 o   92.446   0.6717   85.545   1.2416   85.223   1.7349   85.883   1.7776   92.269   0.9401   92.624   0.9596 -0.3547363 1.343367 
1 1 1   18    8   43 o   25.864   1.0835   6.7257   0.5591   7.0472   0.7773   6.3811   0.8048   26.510   1.4662   25.219   1.5956 1.290262 2.166957 
1 1 1   18    8   44 o   74.097   0.6116   54.917   0.9059   53.385   1.2572   56.572   1.3066   73.023   0.8609   75.170   0.8691 -2.147255 1.223250 
1 1 1   18    8   45 o   58.535   0.5793   34.310   0.6780   34.982   0.9562   33.631   0.9615   59.112   0.8088   57.958   0.8295 1.154671 1.158526 
1 1 1   18    8   46 o   28.659   0.9768   8.4770   0.5211   7.5827   0.8969   8.9328   0.6403   27.464   1.6328   29.854   1.0725 -2.389662 1.953540 
1 1 1   18    8   47 o   31.882   0.7928   10.180   0.4405   10.164   0.5101   10.228   0.8734   31.855   0.8007   31.908   1.3686 -0.5224228E-01 1.585617 
1 1 1   18    8   48 o   35.725   0.8234   12.788   0.5876   13.289   0.8579   12.345   0.8064   36.381   1.1790   35.069   1.1497 1.311871 1.646773 
1 1 1   18    8   49 o   39.703   0.6982   15.813   0.5543   15.598   0.7835   16.029   0.7844   39.432   0.9935   39.974   0.9811 -0.5425797 1.396303 
1 1 1   18    8   50 o   32.570   0.7590   10.658   0.4944   10.523   0.6989   10.793   0.6994   32.362   1.0798   32.777   1.0670 -0.4144974 1.518046 
1 1 1   18    8   51 o   9.0083   1.9581   0.8290   0.3971   1.1016   0.5689   0.5698   0.5547   10.135   2.7407   7.8820   2.7972 2.252469 3.916100 
1 1 1   18    8   52 o   53.528   0.5657   28.619   0.5968   29.576   0.9334   27.958   0.7761   54.265   0.8600   52.791   0.7351 1.473274 1.131365 
1 1 1   18    8   53 o   25.890   0.7434   6.7213   0.3809   6.9982   0.5874   6.5203   0.5004   26.334   1.1152   25.445   0.9833 0.8895512 1.486793 
1 1 1   18    8   54 o   5.9788   1.6681   0.1911   0.3058  -0.0317   0.4360   0.4069   0.4291   5.2124   2.2605   6.7451   2.4536 -1.532648 3.336210 
1 1 1   18    8   55 o   12.429   1.2538   1.6179   0.2970   1.2135   0.4089   2.0695   0.4320   10.642   1.9947   14.216   1.5195 -3.573130 2.507509 
1 1 1   18    8   56 o   19.643   0.9140   3.9540   0.3525   4.0042   0.4589   3.8817   0.5506   19.837   1.1567   19.448   1.4156 0.3889065 1.828074 
1 1 1   18    8   57 o   11.781   1.2026   1.5009   0.2682   1.2346   0.4023   1.7140   0.3597   10.660   1.9601   12.902   1.3941 -2.242075 2.405293 
1 1 1   18    8   58 o   6.7628   1.4406   0.4840   0.2351   0.1551   0.3449   0.7697   0.3214   5.1961   2.1123   8.3296   1.9595 -3.133532 2.881273 
1 1 1   18    8   59 o   13.606   0.7816   1.9070   0.2120   2.0371   0.2963   1.7705   0.3035   14.101   1.0507   13.112   1.1573 0.9884424 1.563169 
1 1 1   18    8   60 o   7.1398   1.2010   0.5837   0.1727   0.7487   0.2388   0.4027   0.2501   8.2773   1.4974   6.0023   1.8780 2.274996 2.401929 
1 1 1   18    8   61 o   5.2178   1.2168   0.2898   0.1558   0.4151   0.2136   0.1472   0.2278   6.0380   1.6979   4.3975   1.7435 1.640571 2.433656 
1 1 1   18    8   62 o   4.0660   1.1327   0.1322   0.1349   0.1281   0.1846   0.1369   0.1977   4.0047   1.5753   4.1274   1.6282 -0.1227336 2.265462 
1 1 1   18    8   63 o   4.1115   1.0841   0.1624   0.1198   0.1340   0.1630   0.1958   0.1767   3.8782   1.4899   4.3448   1.5752 -0.4665911 2.168159 
1 1 1   18    8   64 o   9.6162   0.5523   0.9614   0.1059   0.9734   0.1446   0.9476   0.1554   9.6966   0.7457   9.5357   0.8148 0.1609259 1.104514 
1 1 1   18    8   65 o   8.0806   0.6112   0.6969   0.0968   0.8568   0.1376   0.5408   0.1361   9.0557   0.7600   7.1056   0.9574 1.950052 1.222404 
1 1 1   18    8   66 o   3.1716   0.9122   0.0792   0.0907   0.0631   0.1371   0.0918   0.1209   3.1318   1.3089   3.2114   1.2710 -0.7956815E-01 1.824494 
1 1 1   18    8   67 o   2.9179   0.8349   0.0603   0.0783   0.1177   0.1111   0.0036   0.1104   3.3013   1.2407   2.5346   1.1176 0.7667103 1.669847 
1 1 1   18    8   68 o   2.7837   0.8087   0.0555   0.0724   0.0473   0.1042   0.0632   0.1008   2.7416   1.1431   2.8258   1.1444 -0.8419561E-01 1.617489 
1 1 1   18    8   69 o   5.0002   0.6343   0.2776   0.0619   0.3101   0.0898   0.2481   0.0855   5.3384   0.8408   4.6620   0.9498 0.6764197 1.268522 
1 1 1   18    8   70 o   4.5664   0.6098   0.2332   0.0536   0.2229   0.0747   0.2442   0.0771   4.4570   0.8689   4.6759   0.8560 -0.2188783 1.219687 
1 1 1   18    8   71 o   2.4539   0.6972   0.0412   0.0529   0.0643   0.0767   0.0202   0.0731   2.6579   1.0218   2.2498   0.9487 0.4081016 1.394361 
1 1 1   18    8   72 o   2.2211   0.6811   0.0086   0.0542  -0.0017   0.0914   0.0141   0.0672   2.3111   1.0184   2.1311   0.9048 0.1800134 1.362274 
1 1 1   18    8   73 o   3.4323   0.6108   0.1411   0.0421   0.0974   0.0709   0.1648   0.0523   2.9706   1.0037   3.8941   0.6962 -0.9235098 1.221525 
1 1 1   18    8   74 o   4.6752   0.4507   0.2514   0.0370   0.3002   0.0469   0.1715   0.0600   5.4164   0.4333   3.9340   0.7905 1.482451 0.9014518 
1 1 1   18    9    0 o  446.431   3.2661  1994.91   41.230  1994.91   41.230  1994.91   41.230  446.431   4.6189  446.431   4.6189 0.000000 0.000000 
1 1 1   18    9    1 o   93.416   2.3107   87.303   4.3148   87.846   6.2136   86.797   5.9964   93.696   3.3158   93.136   3.2192 0.5596390 4.621429 
1 1 1   18    9    2 o  108.485   1.8759  117.834   4.0663  120.606   5.6742  114.906   5.8303  109.799   2.5839  107.171   2.7201 2.628151 3.751750 
1 1 1   18    9    3 o   88.641   1.8795   78.543   3.3305   80.776   4.7986   76.467   4.6262   89.856   2.6702   87.427   2.6457 2.429138 3.758955 
1 1 1   18    9    4 o  286.793   2.4386  822.611   13.876  827.070   21.019  819.166   18.473  287.468   3.6559  286.117   3.2283 1.350708 4.877200 
1 1 1   18    9    5 o  234.051   1.6731  548.006   7.8316  546.266   11.108  549.726   11.043  233.681   2.3768  234.421   2.3554 -0.7397461 3.346199 
1 1 1   18    9    6 o  196.999   1.5514  388.114   6.1071  385.973   8.4500  390.455   8.8364  196.431   2.1509  197.566   2.2363 -1.134796 3.102789 
1 1 1   18    9    7 o   79.512   1.9133   63.180   3.0396   61.672   4.1880   64.858   4.4184   78.512   2.6671   80.513   2.7439 -2.001625 3.826555 
1 1 1   18    9    8 o  367.609   2.2299  1349.90   16.362  1315.61   22.330  1389.64   24.044  362.585   3.0793  372.634   3.2262 -10.04910 4.459856 
1 1 1   18    9    9 o  207.426   1.4830  430.522   6.1501  435.923   8.6216  424.926   8.7757  208.752   2.0650  206.100   2.1290 2.652176 2.965956 
1 1 1   18    9   10 o   52.078   2.3717   27.060   2.4613   26.196   3.3198   28.115   3.6676   51.159   3.2446   52.996   3.4602 -1.836800 4.743485 
1 1 1   18    9   11 o  108.851   1.5044  118.999   3.2585  124.217   4.4526  112.984   4.7813  111.432   1.9979  106.269   2.2496 5.162910 3.008734 
1 1 1   18    9   12 o  139.379   1.3441  194.185   3.7382  192.227   5.1063  196.446   5.4877  138.624   1.8418  140.134   1.9580 -1.510025 2.688109 
1 1 1   18    9   13 o  205.170   1.4608  421.131   5.9941  420.063   8.4951  422.190   8.4590  204.911   2.0729  205.430   2.0589 -0.5189362 2.921597 
1 1 1   18    9   14 o  139.221   1.2583  193.876   3.5026  193.475   4.8924  194.298   5.0167  139.073   1.7589  139.368   1.7998 -0.2947083 2.516561 
1 1 1   18    9   15 o   73.559   1.7395   53.959   2.4839   53.385   3.1455   54.910   4.0484   73.047   2.1531   74.071   2.7328 -1.024208 3.479035 
1 1 1   18    9   16 o  133.422   1.1771  178.081   3.1395  178.431   4.3757  177.710   4.5070  133.558   1.6381  133.286   1.6907 0.2712708 2.354150 
1 1 1   18    9   17 o  162.329   1.2181  263.284   3.9390  260.122   5.3231  267.112   5.8564  161.256   1.6505  163.403   1.7920 -2.147110 2.436273 
1 1 1   18    9   18 f  167.895   1.1871  282.020   3.9857  283.725   5.6044  280.275   5.6695  168.409   1.6639  167.382   1.6936 1.027939 2.374197 
1 1 1   18    9   19 o   37.479   2.2353   13.992   1.6662   12.050   2.2749   16.241   2.4473   34.685   3.2794   40.272   3.0385 -5.586746 4.470665 
1 1 1   18    9   20 o   90.978   1.1586   82.829   2.1075   85.182   2.9763   80.463   2.9846   92.275   1.6127   89.682   1.6640 2.593254 2.317268 
1 1 1   18    9   21 o  136.945   1.3149  187.670   3.5871  187.889   4.8624  187.409   5.3132  137.036   1.7741  136.853   1.9412 0.1825867 2.629803 
1 1 1   18    9   22 o   89.872   1.0880   80.839   1.9546   82.264   2.7380   79.358   2.7913   90.680   1.5097   89.063   1.5671 1.617638 2.175979 
1 1 1   18    9   23 o   94.702   1.0392   89.680   1.9672   88.410   2.7303   91.051   2.8369   94.006   1.4522   95.398   1.4869 -1.392677 2.078382 
1 1 1   18    9   24 o  135.024   1.0133  182.410   2.7362  184.241   3.8678  180.576   3.8713  135.703   1.4251  134.346   1.4408 1.357132 2.026531 
1 1 1   18    9   25 o  136.706   1.0786  186.846   2.9477  192.751   4.2430  181.337   4.0981  138.792   1.5285  134.620   1.5221 4.171814 2.157129 
1 1 1   18    9   26 o  137.347   1.0298  188.609   2.8211  190.667   4.1570  186.852   3.8409  138.038   1.5058  136.655   1.4053 1.382507 2.059681 
1 1 1   18    9   27 o   85.790   0.9906   73.769   1.6965   76.517   2.3590   70.825   2.4416   87.450   1.3488   84.130   1.4511 3.319221 1.981115 
1 1 1   18    9   28 o  162.721   1.1898  264.663   3.8374  267.718   5.8452  262.348   5.0873  163.536   1.7871  161.907   1.5711 1.629227 2.379511 
1 1 1   18    9   29 o  120.859   0.9136  146.159   2.2081  148.945   3.1279  143.392   3.1177  122.007   1.2818  119.710   1.3022 2.297073 1.827244 
1 1 1   18    9   30 o  158.102   1.0500  250.387   3.3139  246.546   4.8154  253.842   4.5674  156.945   1.5341  159.259   1.4340 -2.314392 2.099937 
1 1 1   18    9   31 o   25.381   1.9044   6.6198   0.9433   7.6842   1.2777   5.3446   1.3985   27.689   2.3072   23.073   3.0306 4.615812 3.808890 
1 1 1   18    9   32 o  104.648   0.8160  109.530   1.7074  107.351   2.3831  111.829   2.4476  103.579   1.1504  105.717   1.1576 -2.137856 1.632007 
1 1 1   18    9   33 f   43.760   1.0529   19.176   0.9200   19.271   1.2676   19.070   1.3374   43.876   1.4446   43.643   1.5323 0.2328911 2.105846 
1 1 1   18    9   34 f   60.232   0.8839   36.310   1.0647   35.764   1.5018   36.862   1.5096   59.777   1.2562   60.688   1.2437 -0.9109993 1.767719 
1 1 1   18    9   35 o  126.554   0.8469  160.292   2.1433  159.606   3.0136  160.994   3.0490  126.280   1.1932  126.827   1.2020 -0.5472565 1.693708 
1 1 1   18    9   36 o   52.229   0.9043   27.396   0.9408   28.523   1.2913   26.121   1.3736   53.381   1.2095   51.078   1.3447 2.303028 1.808568 
1 1 1   18    9   37 o   37.269   1.1658   13.913   0.8688   14.274   1.2410   13.566   1.2167   37.743   1.6440   36.795   1.6533 0.9483643 2.331583 
1 1 1   18    9   38 o   73.494   0.7991   54.000   1.1694   53.334   1.5766   54.814   1.7435   72.995   1.0800   73.994   1.1782 -0.9989853 1.598240 
1 1 1   18    9   39 o   72.309   0.6703   52.310   0.9690   53.108   1.3917   51.559   1.3501   72.844   0.9553   71.775   0.9405 1.069534 1.340558 
1 1 1   18    9   40 o   47.243   0.7586   22.363   0.7153   22.623   0.9833   22.072   1.0424   47.537   1.0342   46.950   1.1101 0.5873833 1.517231 
1 1 1   18    9   41 o   28.834   1.0337   8.3519   0.5941   8.5719   0.8136   8.1008   0.8694   29.245   1.3911   28.423   1.5294 0.8216972 2.067392 
1 1 1   18    9   42 o  124.056   0.7575  154.137   1.8791  154.449   2.6331  153.813   2.6824  124.186   1.0601  123.926   1.0823 0.2600937 1.514984 
1 1 1   18    9   43 o   20.489   1.2750   4.2851   0.5129   5.1042   0.7152   3.4177   0.7360   22.548   1.5860   18.430   1.9967 4.118645 2.549966 
1 1 1   18    9   44 o   63.432   0.5780   40.228   0.7324   39.222   1.0070   41.356   1.0672   62.593   0.8044   64.271   0.8302 -1.677895 1.156036 
1 1 1   18    9   45 o   65.041   0.6347   42.559   0.8062   41.476   1.2784   43.275   1.0389   64.339   0.9935   65.743   0.7901 -1.403549 1.269370 
1 1 1   18    9   46 o   54.771   0.5287   30.021   0.5788   29.504   0.8028   30.579   0.8353   54.282   0.7395   55.260   0.7557 -0.9785843 1.057371 
1 1 1   18    9   47 o   47.984   0.5047   22.973   0.4834   21.625   0.6597   24.536   0.7103   46.469   0.7099   49.498   0.7175 -3.028549 1.009312 
1 1 1   18    9   48 o   10.414   1.8629   1.2014   0.3696   1.3130   0.4385   0.9276   0.6870   11.216   2.0293   9.6114   3.1248 1.604760 3.725898 
1 1 1   18    9   49 o   15.188   1.5103   2.3472   0.4585   2.4583   0.6566   2.2415   0.6406   15.541   2.1124   14.834   2.1592 0.7070198 3.020646 
1 1 1   18    9   50 o   18.948   1.1357   3.6388   0.4281   4.1325   0.6135   3.1701   0.5977   20.215   1.5174   17.681   1.6902 2.533464 2.271380 
1 1 1   18    9   51 o   22.592   0.8996   5.1460   0.4062   5.3299   0.5867   4.9768   0.5630   22.978   1.2767   22.206   1.2676 0.7726307 1.799113 
1 1 1   18    9   52 o   17.238   1.1068   3.0326   0.3797   3.3702   0.5370   2.6949   0.5371   18.217   1.4738   16.258   1.6517 1.958982 2.213653 
1 1 1   18    9   53 o   21.734   0.9735   4.8150   0.4077   4.7374   0.6701   4.8607   0.5138   21.548   1.5549   21.921   1.1719 -0.3730240 1.947080 
1 1 1   18    9   54 o   7.0841   1.8217   0.4343   0.3482   0.1670   0.5064   0.6740   0.4796   6.1600   2.5411   8.0082   2.6109 -1.848232 3.643348 
1 1 1   18    9   55 o   22.622   0.7200   5.2082   0.3236   4.9459   0.4785   5.4294   0.4394   22.076   1.0838   23.169   0.9482 -1.093611 1.440036 
1 1 1   18    9   56 o   12.045   1.1744   1.4755   0.2781   1.3334   0.3561   1.6977   0.4454   11.343   1.5698   12.746   1.7471 -1.403089 2.348764 
1 1 1   18    9   57 o   6.6410   1.4868   0.4677   0.2229   0.3724   0.3034   0.5794   0.3285   6.0459   2.0760   7.2361   2.1290 -1.190123 2.973669 
1 1 1   18    9   58 o   22.993   0.4666   5.3038   0.2131   5.0795   0.2830   5.5976   0.3239   22.444   0.6305   23.542   0.6880 -1.098169 0.9331884 
1 1 1   18    9   59 o   8.1874   1.1242   0.7370   0.1792   0.8220   0.2453   0.6398   0.2624   8.8326   1.3888   7.5422   1.7682 1.290427 2.248366 
1 1 1   18    9   60 o   6.3226   1.2181   0.4581   0.1604   0.5394   0.2215   0.3686   0.2325   6.9159   1.6268   5.7292   1.8136 1.186671 2.436280 
1 1 1   18    9   61 o   4.3877   1.1607   0.1665   0.1410   0.0762   0.1931   0.2699   0.2065   3.7917   1.5670   4.9837   1.7128 -1.191975 2.321453 
1 1 1   18    9   62 o   6.8651   0.9527   0.5395   0.1269   0.7229   0.1775   0.3478   0.1814   8.2614   1.0741   5.4688   1.5738 2.792561 1.905416 
1 1 1   18    9   63 o   2.8413   0.9120  -0.0624   0.1134  -0.0323   0.1568  -0.0954   0.1642   2.9285   1.3078   2.7542   1.2714 0.1742918 1.823916 
1 1 1   18    9   64 o   5.3470   0.9287   0.3365   0.1003   0.4140   0.1394   0.2532   0.1445   6.0511   1.1944   4.6429   1.4225 1.408138 1.857431 
1 1 1   18    9   65 o   4.9761   0.9162   0.2957   0.0917   0.3050   0.1372   0.2882   0.1234   5.0215   1.3408   4.9307   1.2490 0.9072590E-01 1.832371 
1 1 1   18    9   66 o   3.8981   0.9063   0.1765   0.0829   0.2493   0.1266   0.1220   0.1096   4.4556   1.3248   3.3405   1.2370 1.115078 1.812526 
1 1 1   18    9   67 o   2.4095   0.7587  -0.0120   0.0745   0.0141   0.1053  -0.0383   0.1055   2.5445   1.1073   2.2744   1.0375 0.2700267 1.517416 
1 1 1   18    9   68 o   2.5328   0.7556   0.0076   0.0696   0.0888   0.1014  -0.0649   0.0958   3.0246   1.1725   2.0409   0.9532 0.9837058 1.511126 
1 1 1   18    9   69 o   3.1879   0.7826   0.1129   0.0607   0.1044   0.0808   0.1240   0.0921   3.0753   1.0698   3.3005   1.1426 -0.2252107 1.565206 
1 1 1   18    9   70 o   2.6998   0.7216   0.0651   0.0555   0.0258   0.0803   0.1010   0.0767   2.3717   0.9971   3.0280   1.0435 -0.6563606 1.443281 
1 1 1   18    9   71 f   2.1076   0.6461  -0.0036   0.0523  -0.0471   0.0771   0.0334   0.0712   1.8799   0.8692   2.3354   0.9563 -0.4555082 1.292293 
1 1 1   18    9   72 o   3.6926   0.7216   0.1579   0.0551   0.1808   0.0816   0.1387   0.0746   3.9287   1.0270   3.4566   1.0138 0.4721253 1.443104 
1 1 1   18    9   73 o   3.1076   0.7440   0.1081   0.0547   0.1046   0.0851   0.1105   0.0714   3.0918   1.0957   3.1235   1.0069 -0.3172851E-01 1.488081 
1 1 1   18    9   74 o   2.7334   0.6873   0.0687   0.0486   0.1188   0.0748   0.0322   0.0639   3.2223   1.0299   2.2446   0.9104 0.9776430 1.374587 
1 1 1   18   10    0 o   24.969   5.6290   7.8824   3.4905   7.8824   3.4905   7.8824   3.4905   24.969   7.9606   24.969   7.9606 0.000000 0.000000 
1 1 1   18   10    1 o  391.866   2.2357  1536.76   17.520  1527.47   24.588  1546.34   24.971  390.665   3.1470  393.067   3.1765 -2.401886 4.471407 
1 1 1   18   10    2 o   79.697   1.9390   63.553   3.0904   63.849   4.4064   63.266   4.3355   79.880   2.7581   79.514   2.7262 0.3651123 3.878079 
1 1 1   18   10    3 o   92.378   1.8129   85.381   3.3389   85.446   4.9208   85.325   4.5455   92.408   2.6625   92.347   2.4611 0.6081390E-01 3.625739 
1 1 1   18   10    4 o  168.482   1.3549  283.798   4.5613  287.366   6.6132  280.561   6.2996  169.490   1.9509  167.473   1.8808 2.016922 2.709877 
1 1 1   18   10    5 o  189.357   1.7512  359.231   6.6028  364.018   8.9606  353.543   9.7670  190.745   2.3489  187.970   2.5980 2.774963 3.502418 
1 1 1   18   10    6 o  275.925   1.6233  761.548   8.9568  751.357   12.542  772.157   12.796  274.042   2.2883  277.809   2.3030 -3.766479 3.246548 
1 1 1   18   10    7 o  303.145   1.8227  919.085   10.993  915.039   14.791  924.078   16.431  302.410   2.4455  303.880   2.7035 -1.470734 3.645474 
1 1 1   18   10    8 o   50.094   3.0726   25.205   3.0647   25.924   4.1783   24.368   4.5090   50.874   4.1065   49.314   4.5717 1.559963 6.145252 
1 1 1   18   10    9 o  364.750   2.0850  1331.57   15.210  1328.03   21.465  1335.13   21.556  364.264   2.9464  365.235   2.9509 -0.9715271 4.170042 
1 1 1   18   10   10 o  228.856   1.4970  523.932   6.8514  519.631   9.6165  528.366   9.7638  227.902   2.1098  229.809   2.1243 -1.906815 2.993993 
1 1 1   18   10   11 o  229.800   1.5686  528.151   7.2047  522.852   9.9926  533.886   10.397  228.602   2.1856  230.998   2.2505 -2.396072 3.137137 
1 1 1   18   10   12 o  102.978   1.3138  106.223   2.7016  109.094   3.7480  103.119   3.8976  104.429   1.7945  101.527   1.9195 2.902275 2.627670 
1 1 1   18   10   13 o  150.575   1.2482  226.928   3.7558  230.192   5.2304  223.452   5.3965  151.695   1.7240  149.455   1.8054 2.239822 2.496321 
1 1 1   18   10   14 o   27.856   3.5419   8.1669   1.8856   9.8598   2.5696   6.1916   2.7757   31.367   4.0960   24.345   5.7795 7.022360 7.083738 
1 1 1   18   10   15 o  309.908   1.7958  960.874   11.124  950.277   15.434  972.332   16.048  308.135   2.5044  311.682   2.5744 -3.547699 3.591611 
1 1 1   18   10   16 o  130.792   1.1849  171.254   3.0974  176.420   4.3479  165.930   4.4135  132.797   1.6371  128.786   1.7135 4.011017 2.369818 
1 1 1   18   10   17 o  199.532   1.3590  398.059   5.4001  395.192   7.2945  401.536   8.0326  198.742   1.8352  200.321   2.0049 -1.578598 2.718023 
1 1 1   18   10   18 o  196.850   1.3022  387.699   5.1261  395.561   7.2752  379.947   7.2238  198.832   1.8295  194.867   1.8535 3.965378 2.604339 
1 1 1   18   10   19 o  105.779   1.1232  111.869   2.3732  110.573   3.2667  113.318   3.4536  105.131   1.5536  106.426   1.6225 -1.295044 2.246402 
1 1 1   18   10   20 o   96.979   1.1184   94.182   2.1665   96.186   3.0091   92.025   3.1218   98.052   1.5344   95.905   1.6276 2.146843 2.236849 
1 1 1   18   10   21 o  187.098   1.1995  350.195   4.4861  352.596   6.4615  347.960   6.2332  187.716   1.7211  186.481   1.6713 1.234726 2.399010 
1 1 1   18   10   22 o   51.730   1.3964   26.767   1.4437   26.333   1.9969   27.241   2.0896   51.293   1.9465   52.168   2.0027 -0.8749619 2.792840 
1 1 1   18   10   23 o   60.324   1.2196   36.484   1.4678   39.313   2.0722   33.635   2.0795   62.677   1.6531   57.971   1.7935 4.706154 2.439159 
1 1 1   18   10   24 o  113.789   0.9623  129.562   2.1897  132.384   3.0972  126.742   3.0962  115.029   1.3463  112.550   1.3755 2.478836 1.924690 
1 1 1   18   10   25 o   97.975   0.9546   96.074   1.8698   98.742   2.6382   93.381   2.6504   99.343   1.3278   96.607   1.3718 2.736221 1.909155 
1 1 1   18   10   26 o  246.355   1.3714  607.623   6.7568  612.716   9.5826  602.587   9.5288  247.382   1.9368  245.328   1.9421 2.054184 2.742760 
1 1 1   18   10   27 o   72.837   0.9633   53.092   1.4027   53.278   1.9552   52.896   2.0134   72.969   1.3398   72.705   1.3846 0.2637482 1.926680 
1 1 1   18   10   28 o   55.237   1.0997   30.539   1.2148   30.383   1.7085   30.698   1.7276   55.095   1.5505   55.380   1.5598 -0.2849236 2.199344 
1 1 1   18   10   29 o  106.337   0.8665  113.171   1.8422  114.186   2.5768  112.111   2.6347  106.825   1.2061  105.848   1.2445 0.9772491 1.733063 
1 1 1   18   10   30 o   67.277   0.9508   45.124   1.2754   43.208   1.7246   47.438   1.8948   65.708   1.3123   68.846   1.3761 -3.137993 1.901554 
1 1 1   18   10   31 o  145.915   0.9803  212.986   2.8396  212.111   3.7883  214.107   4.2901  145.582   1.3011  146.249   1.4667 -0.6671753 1.960625 
1 1 1   18   10   32 o   48.450   0.9860   23.410   0.9501   22.709   1.2700   24.301   1.4318   47.632   1.3331   49.268   1.4530 -1.636444 1.971918 
1 1 1   18   10   33 o   65.115   0.8093   42.482   1.0491   42.973   1.4213   41.894   1.5549   65.531   1.0844   64.698   1.2017 0.8333282 1.618645 
1 1 1   18   10   34 o   33.828   1.1793   11.343   0.7854   10.819   1.0143   12.128   1.2411   32.867   1.5430   34.790   1.7838 -1.922848 2.358562 
1 1 1   18   10   35 o   54.789   0.8158   29.915   0.8860   29.112   1.1698   30.996   1.3568   53.933   1.0845   55.646   1.2191 -1.712658 1.631686 
1 1 1   18   10   36 o   47.052   1.0308   22.138   0.9671   22.632   1.4315   21.724   1.3116   47.531   1.5059   46.574   1.4081 0.9575272 2.061639 
1 1 1   18   10   37 o  107.347   0.8342  115.334   1.7836  114.946   2.4140  115.801   2.6470  107.154   1.1264  107.541   1.2307 -0.3864288 1.668355 
1 1 1   18   10   38 o   43.558   0.9722   18.985   0.8396   18.839   1.1142   19.177   1.2772   43.369   1.2845   43.747   1.4598 -0.3771706 1.944441 
1 1 1   18   10   39 o   64.018   0.8162   41.109   1.0368   41.588   1.3867   40.501   1.5613   64.448   1.0758   63.588   1.2277 0.8596764 1.632351 
1 1 1   18   10   40 o   50.653   0.8603   25.607   0.8623   25.073   1.1340   26.340   1.3277   50.034   1.1332   51.271   1.2948 -1.236980 1.720612 
1 1 1   18   10   41 o   37.432   0.8520   14.241   0.6245   15.208   0.8215   12.917   0.9613   38.968   1.0540   35.897   1.3390 3.070412 1.704052 
1 1 1   18   10   42 o   67.963   0.6184   46.346   0.8375   47.550   1.1448   44.959   1.2283   68.919   0.8306   67.007   0.9165 1.912018 1.236894 
1 1 1   18   10   43 o   14.421   1.7538   2.1865   0.4827   2.4539   0.6441   1.8439   0.7291   15.607   2.0635   13.236   2.8365 2.371266 3.507622 
1 1 1   18   10   44 o   52.148   0.5829   27.168   0.6047   26.642   0.8106   27.828   0.9079   51.584   0.7857   52.713   0.8612 -1.128807 1.165766 
1 1 1   18   10   45 o   22.618   1.0012   5.0886   0.4481   4.1378   0.6040   6.2521   0.6682   20.286   1.4888   24.949   1.3391 -4.662909 2.002428 
1 1 1   18   10   46 o   13.899   1.4629   1.9403   0.4050   1.7428   0.5466   2.1809   0.6032   13.120   2.0830   14.679   2.0545 -1.558966 2.925732 
1 1 1   18   10   47 o   49.927   0.5079   24.992   0.5065   25.510   0.7028   24.433   0.7307   50.468   0.6963   49.386   0.7397 1.082291 1.015895 
1 1 1   18   10   48 o   12.808   1.4346   1.7971   0.3376   2.2747   0.4521   1.1949   0.5076   15.014   1.5055   10.602   2.4425 4.412081 2.869210 
1 1 1   18   10   49 o   42.919   0.4311   18.456   0.3700   18.357   0.5292   18.552   0.5174   42.805   0.6181   43.034   0.6012 -0.2290039 0.8622757 
1 1 1   18   10   50 o   21.061   1.2471   4.5118   0.5250   4.7403   0.7523   4.2948   0.7329   21.585   1.7426   20.538   1.7844 1.047682 2.494110 
1 1 1   18   10   51 o   7.5501   2.1016   0.3803   0.4686   0.5122   0.6767   0.2587   0.6497   7.9799   3.0446   7.1203   2.8977 0.8596339 4.203151 
1 1 1   18   10   52 o   10.770   1.7583   1.2577   0.3739   0.9825   0.5156   1.5628   0.5429   9.4897   2.6285   12.050   2.3361 -2.560805 3.516551 
1 1 1   18   10   53 o   5.3392   1.6406  -0.0922   0.3372   0.1594   0.4742  -0.3495   0.4796   5.9867   2.4625   4.6917   2.1685 1.295008 3.281244 
1 1 1   18   10   54 o   15.736   1.0113   2.5632   0.3131   2.6986   0.4146   2.3833   0.4777   16.265   1.2745   15.207   1.5706 1.057309 2.022665 
1 1 1   18   10   55 o   16.583   0.8747   2.8407   0.2866   3.0831   0.3882   2.5501   0.4250   17.403   1.1153   15.764   1.3479 1.639600 1.749465 
1 1 1   18   10   56 o   4.9882   1.4925   0.0684   0.2561   0.1473   0.3253  -0.0605   0.4155   5.0751   2.0559   4.9013   2.1640 0.1737399 2.984927 
1 1 1   18   10   57 o   7.7169   1.4548   0.6713   0.2280   0.6883   0.3046   0.6496   0.3440   7.8496   1.9472   7.5841   2.1620 0.2655430 2.909624 
1 1 1   18   10   58 o   16.581   0.6102   2.8162   0.2006   2.9121   0.2693   2.6968   0.3006   16.924   0.7957   16.239   0.9254 0.6846447 1.220462 
1 1 1   18   10   59 o   6.3256   1.3167   0.4606   0.1779   0.4935   0.2366   0.4178   0.2698   6.5772   1.7624   6.0741   1.9567 0.5031075 2.633401 
1 1 1   18   10   60 o   10.973   0.7303   1.2679   0.1573   1.3317   0.2073   1.1814   0.2416   11.350   0.9130   10.595   1.1401 0.7554798 1.460600 
1 1 1   18   10   61 o   7.0974   1.0260   0.5760   0.1416   0.6474   0.1893   0.4852   0.2133   7.7668   1.2185   6.4280   1.6510 1.338784 2.051965 
1 1 1   18   10   62 o   4.2966   1.0948   0.1681   0.1262   0.0562   0.1682   0.3120   0.1908   3.4466   1.4457   5.1466   1.6444 -1.699965 2.189504 
1 1 1   18   10   63 o   7.4622   0.8183   0.6333   0.1143   0.7635   0.1550   0.4779   0.1693   8.4991   0.9119   6.4253   1.3590 2.073825 1.636571 
1 1 1   18   10   64 o   5.8470   0.8572   0.3969   0.0971   0.3391   0.1366   0.4561   0.1381   5.3541   1.2893   6.3399   1.1301 -0.9858441 1.714449 
1 1 1   18   10   65 o   3.4986   0.9149   0.1219   0.0898   0.2075   0.1290   0.0415   0.1250   4.1067   1.3541   2.8905   1.2307 1.216220 1.829771 
1 1 1   18   10   66 o   4.5798   0.8512   0.2562   0.0790   0.2618   0.1137   0.2510   0.1098   4.6222   1.2139   4.5373   1.1935 0.8492136E-01 1.702350 
1 1 1   18   10   67 o   3.8663   0.8844   0.1819   0.0777   0.1915   0.1141   0.1737   0.1062   3.9449   1.2726   3.7878   1.2283 0.1570616 1.768737 
1 1 1   18   10   68 o   4.9690   0.6509   0.2869   0.0617   0.4208   0.0879   0.1567   0.0867   6.2984   0.6978   3.6396   1.0990 2.658782 1.301809 
1 1 1   18   10   69 o   6.5137   0.4272   0.4438   0.0556   0.4752   0.0789   0.4130   0.0782   6.7511   0.5845   6.2763   0.6231 0.4747963 0.8543165 
1 1 1   18   10   70 o   4.3319   0.6204   0.2039   0.0527   0.2846   0.0805   0.1432   0.0698   5.1421   0.7823   3.5217   0.9632 1.620368 1.240852 
1 1 1   18   10   71 o   2.9214   0.7643   0.0869   0.0598   0.0659   0.0870   0.1058   0.0825   2.7477   1.0810   3.0952   1.0806 -0.3474913 1.528502 
1 1 1   18   10   72 o   2.4323   0.7144   0.0309   0.0581  -0.0010   0.0875   0.0561   0.0777   2.2714   0.9988   2.5933   1.0216 -0.3219447 1.428713 
1 1 1   18   10   73 o   4.1211   0.5385   0.1855   0.0431   0.1922   0.0582   0.1773   0.0641   4.2619   0.6831   3.9802   0.8325 0.2816830 1.076918 
1 1 1   18   11    0 o   21.161   5.8214   6.1478   3.3060   6.1478   3.3060   6.1478   3.3060   21.161   8.2327   21.161   8.2327 0.000000 0.000000 
1 1 1   18   11    1 o  136.098   1.3616  185.412   3.6939  183.837   5.4381  186.762   5.0332  135.559   2.0058  136.637   1.8418 -1.078461 2.723158 
1 1 1   18   11    2 o  189.739   1.3370  359.749   5.0700  369.967   7.3447  350.448   7.0073  192.309   1.9096  187.169   1.8719 5.140488 2.674072 
1 1 1   18   11    3 o  225.185   1.4487  506.740   6.4857  512.371   9.7417  502.258   8.6922  226.302   2.1524  224.067   1.9396 2.234421 2.897382 
1 1 1   18   11    4 o  242.888   1.4905  590.129   7.2396  584.240   10.147  596.234   10.332  241.655   2.0995  244.122   2.1161 -2.466873 2.980954 
1 1 1   18   11    5 o  270.619   1.6627  732.784   8.9976  733.066   12.610  732.491   12.842  270.674   2.3294  270.565   2.3732 0.1091614 3.325384 
1 1 1   18   11    6 o  193.551   1.3298  374.670   5.1469  379.970   7.3590  369.594   7.2011  194.891   1.8880  192.212   1.8732 2.678879 2.659602 
1 1 1   18   11    7 o   86.662   1.4404   75.206   2.4928   73.743   3.6057   76.545   3.4500   85.852   2.1000   87.471   1.9721 -1.618896 2.880784 
1 1 1   18   11    8 o   18.843   4.3477   3.3977   1.8896   2.8769   2.6177   3.9643   2.7304   17.756   6.0983   19.929   6.1984 -2.173458 8.695333 
1 1 1   18   11    9 f  210.494   1.3742  443.208   5.7762  444.566   8.4128  441.996   7.9447  210.797   1.9955  210.192   1.8899 0.6049652 2.748375 
1 1 1   18   11   10 o  237.365   1.5942  563.829   7.5561  562.990   10.994  564.580   10.402  237.193   2.3175  237.537   2.1896 -0.3435211 3.188310 
1 1 1   18   11   11 f  265.623   1.6566  706.113   8.7055  705.853   13.327  706.307   11.497  265.566   2.5092  265.681   2.1638 -0.1143188 3.313290 
1 1 1   18   11   12 o   72.946   1.6725   53.303   2.4240   53.697   3.2535   52.812   3.6342   73.252   2.2207   72.639   2.5016 0.6130600 3.345079 
1 1 1   18   11   13 o  232.246   1.3863  539.546   6.4382  532.337   9.0006  547.099   9.2132  230.658   1.9511  233.833   1.9700 -3.175003 2.772663 
1 1 1   18   11   14 o   96.519   1.4820   93.295   2.8585   90.803   4.0892   95.676   3.9973   95.256   2.1464   97.782   2.0440 -2.525780 2.963964 
1 1 1   18   11   15 o  188.961   1.2161  357.222   4.5959  355.143   6.4716  359.337   6.5280  188.406   1.7175  189.515   1.7223 -1.109070 2.432276 
1 1 1   18   11   16 o  239.566   1.3933  574.301   6.6757  572.165   9.4246  576.452   9.4572  239.118   1.9707  240.013   1.9701 -0.8941803 2.786601 
1 1 1   18   11   17 o  173.694   1.2492  301.688   4.3289  299.313   5.9072  304.442   6.3621  172.959   1.7077  174.428   1.8237 -1.468826 2.498414 
1 1 1   18   11   18 o  151.282   1.0746  228.828   3.2486  225.696   4.4898  232.270   4.7062  150.197   1.4946  152.367   1.5444 -2.169388 2.149182 
1 1 1   18   11   19 o  117.413   1.0126  137.929   2.3774  141.389   3.3694  134.499   3.3549  118.880   1.4171  115.946   1.4467 2.933533 2.025171 
1 1 1   18   11   20 o  144.451   1.0384  208.807   2.9993  210.976   4.2147  206.580   4.2691  145.212   1.4512  143.689   1.4855 1.522629 2.076730 
1 1 1   18   11   21 o   98.401   1.1623   96.688   2.2842   93.044   3.1316  100.831   3.3391   96.425   1.6239  100.377   1.6633 -3.952156 2.324528 
1 1 1   18   11   22 o  264.696   1.5755  701.558   8.3315  703.294   12.079  699.983   11.507  265.000   2.2790  264.393   2.1761 0.6071167 3.151080 
1 1 1   18   11   23 o   62.669   1.2224   39.177   1.5060   38.606   1.9505   40.020   2.3697   62.110   1.5702   63.228   1.8739 -1.117558 2.444802 
1 1 1   18   11   24 o   60.142   1.1051   36.173   1.3285   35.409   1.8439   36.997   1.9159   59.483   1.5499   60.801   1.5756 -1.317722 2.210107 
1 1 1   18   11   25 o   14.515   3.2390   2.0860   1.0601   2.4285   1.4716   1.7165   1.5284   15.394   4.4991   13.636   4.6608 1.758801 6.478001 
1 1 1   18   11   26 o  118.107   0.9057  139.542   2.1382  138.487   2.9702  140.677   3.0806  117.645   1.2623  118.569   1.2991 -0.9246063 1.811368 
1 1 1   18   11   27 o   97.099   0.8896   94.356   1.7274   95.936   2.4391   92.766   2.4467   97.916   1.2455   96.283   1.2706 1.632607 1.779230 
1 1 1   18   11   28 o  121.403   0.9744  147.586   2.3645  150.773   3.3143  144.283   3.3744  122.741   1.3501  120.066   1.4052 2.675018 1.948707 
1 1 1   18   11   29 o  169.762   0.9825  288.457   3.3355  288.758   4.6829  288.147   4.7521  169.854   1.3785  169.671   1.4004 0.1822205 1.965038 
1 1 1   18   11   30 o   74.299   0.8183   55.258   1.2156   56.233   1.7081   54.258   1.7303   74.964   1.1393   73.634   1.1749 1.329720 1.636620 
1 1 1   18   11   31 o  176.663   1.0795  312.476   3.8139  310.241   5.3528  314.781   5.4355  176.022   1.5205  177.303   1.5328 -1.281387 2.159031 
1 1 1   18   11   32 o   84.391   0.7830   71.302   1.3162   71.603   1.7841   70.942   1.9496   84.590   1.0546   84.193   1.1578 0.3970490 1.566096 
1 1 1   18   11   33 o   53.749   0.8243   28.844   0.8841   27.930   1.2028   29.917   1.3039   52.826   1.1384   54.671   1.1925 -1.845036 1.648654 
1 1 1   18   11   34 o   25.177   1.4921   6.3633   0.7457   6.3937   0.9965   6.3247   1.1240   25.250   1.9733   25.103   2.2388 0.1468239 2.984301 
1 1 1   18   11   35 o   64.321   0.7593   41.314   0.9729   40.388   1.3119   42.445   1.4503   63.524   1.0326   65.117   1.1136 -1.593498 1.518654 
1 1 1   18   11   36 o   33.441   1.0609   11.114   0.7034   10.556   0.9258   11.875   1.0817   32.460   1.4260   34.422   1.5712 -1.961189 2.121874 
1 1 1   18   11   37 o   89.088   0.7004   79.478   1.2445   79.902   1.7012   78.990   1.8254   89.347   0.9520   88.829   1.0275 0.5181732 1.400747 
1 1 1   18   11   38 o   97.446   0.7539   95.074   1.4693   93.864   2.0718   96.299   2.0840   96.821   1.0699   98.070   1.0625 -1.248718 1.507856 
1 1 1   18   11   39 o   39.264   0.8949   15.461   0.6996   15.601   0.9478   15.294   1.0369   39.463   1.2009   39.065   1.3271 0.3975754 1.789816 
1 1 1   18   11   40 o   45.581   0.7783   20.754   0.7069   20.177   0.9539   21.456   1.0527   44.883   1.0626   46.279   1.1374 -1.395927 1.556556 
1 1 1   18   11   41 o   50.064   0.7907   25.084   0.7831   24.911   1.0327   25.320   1.2015   49.867   1.0354   50.260   1.1953 -0.3930893 1.581366 
1 1 1   18   11   42 o   50.307   0.7106   25.325   0.7135   24.929   0.9756   25.780   1.0462   49.887   0.9778   50.726   1.0312 -0.8391342 1.421121 
1 1 1   18   11   43 o   12.494   1.8464   1.6320   0.4449   1.5330   0.5991   1.7535   0.6642   12.073   2.5591   12.915   2.6622 -0.8418941 3.692717 
1 1 1   18   11   44 o   49.958   0.6728   25.141   0.6489   24.524   1.0605   25.510   0.8205   49.449   1.0723   50.466   0.8129 -1.016171 1.345595 
1 1 1   18   11   45 o   30.798   0.7132   9.5318   0.4381   9.8033   0.6027   9.2278   0.6378   31.268   0.9638   30.329   1.0516 0.9393272 1.426447 
1 1 1   18   11   46 o   20.808   0.9269   4.3491   0.3853   4.2660   0.5297   4.4424   0.5613   20.599   1.2857   21.016   1.3355 -0.4172554 1.853796 
1 1 1   18   11   47 o   28.746   0.8218   8.3125   0.4323   8.3183   0.5163   8.2989   0.7906   28.794   0.8966   28.697   1.3775 0.9696960E-01 1.643557 
1 1 1   18   11   48 o   23.012   0.6925   5.3407   0.3175   5.6792   0.4401   4.9734   0.4584   23.781   0.9253   22.243   1.0305 1.537931 1.384914 
1 1 1   18   11   49 o   9.1321   1.5423   0.8957   0.2789   1.0150   0.3862   0.7658   0.4031   9.7831   2.0408   8.4810   2.3130 1.302089 3.084639 
1 1 1   18   11   50 o   25.676   0.4713   6.6251   0.2416   6.3446   0.3473   6.8879   0.3362   25.146   0.6907   26.207   0.6415 -1.060534 0.9426187 
1 1 1   18   11   51 o   4.8660   1.5597  -0.2539   0.3294  -0.3909   0.4561  -0.1047   0.4761   4.4763   2.0865   5.2557   2.3190 -0.7794080 3.119444 
1 1 1   18   11   52 o   7.0865   1.7504   0.4828   0.3111   0.6188   0.4273   0.3293   0.4540   7.6783   2.4615   6.4947   2.4891 1.183591 3.500711 
1 1 1   18   11   53 o   7.2030   1.6448   0.4928   0.3058   0.8839   0.4201   0.0521   0.4460   8.9433   2.3268   5.4627   2.3253 3.480589 3.289556 
1 1 1   18   11   54 o   18.353   0.7488   3.4187   0.2745   3.3556   0.3766   3.4901   0.4008   18.179   1.0358   18.527   1.0818 -0.3481026 1.497668 
1 1 1   18   11   55 o   5.8273   1.5007   0.2803   0.2417   0.5027   0.3391   0.0504   0.3448   6.8292   2.1931   4.8254   2.0490 2.003819 3.001315 
1 1 1   18   11   56 o   7.6620   1.3858   0.6609   0.2150   0.7620   0.2954   0.5471   0.3135   8.3095   1.8268   7.0145   2.0843 1.294960 2.771522 
1 1 1   18   11   57 o   15.874   0.6521   2.6018   0.2046   2.9561   0.2837   2.2180   0.2953   17.043   0.8323   14.705   1.0041 2.338216 1.304198 
1 1 1   18   11   58 o   12.683   0.7161   1.6717   0.1803   1.7795   0.2463   1.5472   0.2647   13.156   0.9361   12.210   1.0839 0.9456367 1.432194 
1 1 1   18   11   59 o   3.8815   1.1599   0.0239   0.1629   0.1573   0.2233  -0.1276   0.2380   4.4030   1.7324   3.3600   1.5429 1.042994 2.319834 
1 1 1   18   11   60 o   6.0261   1.0290   0.3716   0.1502   0.0452   0.2041   0.7578   0.2220   3.6926   1.5724   8.3595   1.3276 -4.666875 2.057926 
1 1 1   18   11   61 o   6.8321   1.0126   0.5377   0.1363   0.6412   0.1888   0.4251   0.1969   7.6836   1.2283   5.9806   1.6102 1.703035 2.025251 
1 1 1   18   11   62 o   4.6776   1.0747   0.2487   0.1221   0.3557   0.1696   0.1337   0.1758   5.4657   1.5047   3.8894   1.5350 1.576319 2.149476 
1 1 1   18   11   63 o   3.7973   1.0038   0.1367   0.1078   0.2291   0.1541   0.0479   0.1510   4.3975   1.4798   3.1971   1.3566 1.200401 2.007559 
1 1 1   18   11   64 o   5.9324   0.8372   0.4096   0.0973   0.5266   0.1419   0.3059   0.1336   6.8747   1.0320   4.9901   1.3186 1.884609 1.674392 
1 1 1   18   11   65 o   3.3515   0.9220   0.1171   0.0887   0.1231   0.1290   0.1117   0.1222   3.4052   1.3221   3.2978   1.2854 0.1074324 1.843942 
1 1 1   18   11   66 o   7.0885   0.5567   0.5077   0.0764   0.7130   0.1277   0.3932   0.0954   8.1373   0.7848   6.0398   0.7896 2.097513 1.113326 
1 1 1   18   11   67 o   3.8638   0.9069   0.1652   0.0800   0.2582   0.1356   0.1157   0.0990   4.4846   1.3789   3.2431   1.1785 1.241501 1.813882 
1 1 1   18   11   68 f   3.4088   0.7964   0.1327   0.0635   0.1637   0.0939   0.1066   0.0862   3.7026   1.1493   3.1150   1.1029 0.5875804 1.592874 
1 1 1   18   11   69 o   3.1564   0.7905   0.1086   0.0621   0.1240   0.0950   0.0970   0.0821   3.3066   1.1590   3.0061   1.0752 0.3005393 1.580932 
1 1 1   18   11   70 o   3.9527   0.6620   0.1678   0.0521   0.2611   0.0835   0.1083   0.0667   4.8142   0.9007   3.0913   0.9704 1.722907 1.324001 
1 1 1   18   11   71 o   2.4170   0.6827   0.0427   0.0489   0.0524   0.0775   0.0363   0.0631   2.5591   1.0162   2.2749   0.9120 0.2841904 1.365476 
1 1 1   18   11   72 o   2.1625   0.6641  -0.0062   0.0556  -0.0538   0.0800   0.0384   0.0774   1.8857   0.8769   2.4392   0.9975 -0.5534897 1.328126 
1 1 1   18   12    0 o   42.766   2.2769   18.610   2.7231   18.610   2.7231   18.610   2.7231   42.766   3.2200   42.766   3.2200 0.000000 0.000000 
1 1 1   18   12    1 o  180.273   1.2001  325.099   4.3269  323.858   6.1039  326.353   6.1346  179.927   1.6962  180.619   1.6982 -0.6915894 2.400224 
1 1 1   18   12    2 o   62.202   1.7585   38.410   2.1603   40.631   3.3689   36.859   2.8153   63.713   2.6438   60.690   2.3194 3.022659 3.517028 
1 1 1   18   12    3 o  168.738   1.2706  284.905   4.2772  283.999   6.2694  285.694   5.8501  168.484   1.8605  168.991   1.7309 -0.5071411 2.541168 
1 1 1   18   12    4 o  199.410   1.3019  397.809   5.1920  395.168   7.3136  400.491   7.3719  198.743   1.8400  200.077   1.8423 -1.333984 2.603720 
1 1 1   18   12    5 o  149.942   1.1966  224.916   3.5883  224.844   5.0837  224.987   5.0656  149.918   1.6955  149.966   1.6889 -0.4777527E-01 2.393136 
1 1 1   18   12    6 o  197.516   1.3141  390.467   5.1890  400.648   7.3097  380.125   7.3673  200.114   1.8264  194.918   1.8898 5.196030 2.628153 
1 1 1   18   12    7 o   35.357   2.7961   12.541   1.9750   13.169   2.7849   11.906   2.8013   36.250   3.8413   34.464   4.0641 1.785896 5.592186 
1 1 1   18   12    8 o  139.911   1.1820  195.816   3.3073  194.000   4.6490  197.678   4.7060  139.254   1.6693  140.568   1.6739 -1.313858 2.363989 
1 1 1   18   12    9 o   85.981   1.5863   74.007   2.7268   72.967   3.8919   75.010   3.8217   85.386   2.2790   86.576   2.2071 -1.189590 3.172597 
1 1 1   18   12   10 o  152.033   1.1694  230.960   3.5529  224.384   4.9070  238.205   5.1510  149.762   1.6383  154.304   1.6691 -4.541977 2.338766 
1 1 1   18   12   11 o   31.265   2.5544   9.7745   1.5882   8.4027   2.1898   11.297   2.3068   28.953   3.7817   33.578   3.4350 -4.624653 5.108856 
1 1 1   18   12   12 o  105.303   1.1054  111.003   2.3219  111.937   3.1783  109.934   3.4002  105.780   1.5023  104.825   1.6219 0.9543381 2.210758 
1 1 1   18   12   13 o   35.091   2.2060   12.469   1.5306   13.591   2.0793   11.141   2.2615   36.839   2.8221   33.343   3.3913 3.495678 4.411908 
1 1 1   18   12   14 o   88.564   1.1139   78.420   1.9716   79.791   2.8538   77.169   2.7270   89.303   1.5978   87.825   1.5525 1.478203 2.227855 
1 1 1   18   12   15 o  130.891   1.0430  171.324   2.7267  172.876   3.9678  169.935   3.7533  131.451   1.5092  130.331   1.4399 1.120132 2.085948 
1 1 1   18   12   16 o   84.772   1.1077   71.816   1.8768   74.676   2.7109   69.183   2.6010   86.391   1.5689   83.153   1.5640 3.238388 2.215337 
1 1 1   18   12   17 o  168.134   1.1721  283.060   3.9236  284.819   5.3122  280.949   5.8202  168.714   1.5743  167.553   1.7368 1.161438 2.344151 
1 1 1   18   12   18 o   32.117   2.0588   10.354   1.3196   11.122   1.8644   9.5828   1.8679   33.315   2.7982   30.919   3.0206 2.395733 4.117541 
1 1 1   18   12   19 o   56.383   1.6046   31.967   1.7899   30.895   2.7148   32.792   2.3806   55.537   2.4441   57.230   2.0798 -1.693302 3.209279 
1 1 1   18   12   20 o  186.365   1.1429  347.449   4.2586  342.112   5.9363  353.108   6.1128  184.892   1.6053  187.838   1.6271 -2.945969 2.285768 
1 1 1   18   12   21 o   29.930   1.9925   9.0257   1.1790   7.3832   1.6516   10.733   1.6837   27.133   3.0435   32.727   2.5724 -5.594240 3.984929 
1 1 1   18   12   22 o   66.966   1.0655   44.894   1.4265   43.756   2.0250   46.015   2.0098   66.123   1.5313   67.810   1.4819 -1.686676 2.130938 
1 1 1   18   12   23 o   37.819   1.5096   14.291   1.1389   12.904   1.5724   15.821   1.6517   35.892   2.1904   39.745   2.0779 -3.853085 3.019204 
1 1 1   18   12   24 o   91.207   0.9448   83.083   1.7196   81.001   2.3424   85.517   2.5325   89.971   1.3017   92.442   1.3698 -2.470963 1.889645 
1 1 1   18   12   25 o   34.552   1.5178   12.001   1.0453   12.694   1.4491   11.250   1.5092   35.598   2.0354   33.506   2.2520 2.091522 3.035545 
1 1 1   18   12   26 o   63.688   0.9640   40.542   1.2258   39.756   1.6781   41.442   1.7949   63.028   1.3313   64.348   1.3947 -1.320404 1.928070 
1 1 1   18   12   27 o   30.841   1.5993   9.5479   0.9844   10.248   1.3912   8.8462   1.3932   31.977   2.1753   29.705   2.3450 2.272196 3.198629 
1 1 1   18   12   28 o   88.507   0.8273   78.399   1.4637   81.675   2.0775   75.168   2.0627   90.344   1.1498   86.669   1.1900 3.675453 1.654686 
1 1 1   18   12   29 o   75.933   0.8293   57.740   1.2573   58.381   1.7336   57.028   1.8261   76.380   1.1348   75.486   1.2096 0.8943481 1.658595 
1 1 1   18   12   30 o   87.920   0.8580   77.398   1.5081   79.195   2.1207   75.560   2.1450   88.954   1.1920   86.886   1.2344 2.068138 1.715986 
1 1 1   18   12   31 o  138.244   0.9405  191.429   2.5971  193.495   3.5963  189.178   3.7545  139.028   1.2934  137.459   1.3657 1.568451 1.880938 
1 1 1   18   12   32 o   69.357   0.8380   48.061   1.1603   46.770   1.5846   49.554   1.7037   68.357   1.1590   70.358   1.2107 -2.001762 1.676058 
1 1 1   18   12   33 o   47.530   0.9463   22.637   0.8966   22.810   1.2224   22.435   1.3192   47.729   1.2806   47.331   1.3936 0.3987656 1.892634 
1 1 1   18   12   34 o   32.183   1.1591   10.339   0.7433   9.9266   1.0011   10.846   1.1096   31.472   1.5904   32.894   1.6866 -1.421230 2.318224 
1 1 1   18   12   35 o   46.305   0.8756   21.429   0.7994   21.213   1.0439   21.734   1.2432   46.030   1.1339   46.580   1.3344 -0.5506630 1.751169 
1 1 1   18   12   36 o   60.858   0.7042   37.133   0.8549   37.975   1.1755   36.188   1.2455   61.594   0.9542   60.122   1.0358 1.471893 1.408323 
1 1 1   18   12   37 o   23.923   1.2764   5.6388   0.6050   4.8173   0.7973   6.7535   0.9288   21.906   1.8199   25.939   1.7903 -4.032915 2.552863 
1 1 1   18   12   38 o  107.312   0.7219  115.316   1.5491  115.158   2.2138  115.467   2.1683  107.239   1.0322  107.386   1.0096 -0.1468201 1.443860 
1 1 1   18   12   39 o   48.236   0.6935   23.267   0.6660   22.966   0.8970   23.637   0.9941   47.892   0.9365   48.580   1.0231 -0.6886482 1.387034 
1 1 1   18   12   40 o   89.662   0.6595   80.549   1.1819   79.097   1.6916   81.935   1.6521   88.869   0.9517   90.455   0.9132 -1.585808 1.318985 
1 1 1   18   12   41 o   46.244   0.7440   21.449   0.6872   21.922   0.9543   20.941   0.9905   46.776   1.0201   45.711   1.0834 1.064716 1.488075 
1 1 1   18   12   42 f   7.0148   2.1129  -0.0023   0.5256   0.1881   0.7023  -0.2449   0.7926   7.3031   2.9991   6.7266   2.9769 0.5765395 4.225728 
1 1 1   18   12   43 o   10.163   2.3262   0.8104   0.5917   1.7809   0.9131   0.1078   0.7769   12.918   3.4628   7.4075   3.1070 5.510052 4.652360 
1 1 1   18   12   44 o   59.292   0.6447   35.239   0.7645   35.575   1.0867   34.911   1.0759   59.571   0.9121   59.012   0.9116 0.5586700 1.289498 
1 1 1   18   12   45 o   11.746   1.5967   1.4442   0.3584   1.4173   0.4745   1.4799   0.5470   11.643   2.1156   11.849   2.3921 -0.2063999 3.193430 
1 1 1   18   12   46 o   34.507   0.6200   11.962   0.4089   12.002   0.5089   11.890   0.6871   34.604   0.7352   34.410   0.9984 0.1943588 1.239902 
1 1 1   18   12   47 o   10.985   1.4311   1.2664   0.3038   1.3545   0.4067   1.1551   0.4570   11.549   1.7609   10.421   2.2563 1.127980 2.862124 
1 1 1   18   12   48 o   34.837   0.4530   12.181   0.3144   12.354   0.4282   11.979   0.4631   35.110   0.6098   34.565   0.6700 0.5444946 0.9059153 
1 1 1   18   12   49 o   7.8969   1.5590   0.6543   0.2661   0.4099   0.3736   0.9059   0.3791   6.5957   2.3002   9.1981   2.1051 -2.602345 3.118046 
1 1 1   18   12   50 o   26.561   0.4610   7.0837   0.2443   7.1364   0.3342   7.0233   0.3579   26.670   0.6265   26.451   0.6766 0.2194309 0.9220783 
1 1 1   18   12   51 o   10.350   1.0031   1.0938   0.2074   1.1448   0.2912   1.0413   0.2954   10.602   1.3733   10.099   1.4624 0.5025196 2.006146 
1 1 1   18   12   52 o   14.441   1.0272   2.2589   0.2704   2.4843   0.3323   1.8165   0.4654   15.654   1.0613   13.228   1.7591 2.425612 2.054458 
1 1 1   18   12   53 o   10.251   1.3218   1.1289   0.2633   0.9784   0.3780   1.2708   0.3669   9.4437   2.0583   11.058   1.6590 -1.613832 2.643675 
1 1 1   18   12   54 o   6.0130   1.4863   0.3457   0.2304   0.5060   0.3155   0.1625   0.3373   6.8208   2.1042   5.2052   2.0997 1.615530 2.972644 
1 1 1   18   12   55 o   7.0776   1.4202   0.5579   0.2103   0.5738   0.2905   0.5405   0.3047   7.1784   1.9661   6.9768   2.0500 0.2016172 2.840421 
1 1 1   18   12   56 f   12.398   0.7981   1.6121   0.1939   1.9234   0.2698   1.2797   0.2788   13.702   0.9845   11.094   1.2564 2.608454 1.596178 
1 1 1   18   12   57 o   19.557   0.4618   3.8697   0.1802   3.7787   0.2456   3.9759   0.2653   19.315   0.6357   19.799   0.6699 -0.4838085 0.9235682 
1 1 1   18   12   58 o   8.2617   0.9345   0.7253   0.1540   0.6891   0.2087   0.7686   0.2281   8.0458   1.2972   8.4776   1.3455 -0.4318380 1.869015 
1 1 1   18   12   59 o   11.665   0.6156   1.4168   0.1427   1.5679   0.1994   1.2584   0.2042   12.333   0.8085   10.997   0.9286 1.336078 1.231243 
1 1 1   18   12   60 o   12.637   0.5204   1.6450   0.1312   1.6416   0.1790   1.6489   0.1928   12.636   0.7081   12.637   0.7627 -0.5102158E-03 1.040784 
1 1 1   18   12   61 o   10.282   0.5766   1.1116   0.1175   1.2019   0.1606   1.0075   0.1723   10.770   0.7455   9.7940   0.8799 0.9763908 1.153221 
1 1 1   18   12   62 o   6.0522   0.8706   0.4228   0.1032   0.5097   0.1438   0.3306   0.1482   6.8438   1.0508   5.2607   1.3884 1.583052 1.741220 
1 1 1   18   12   63 o   3.5603   0.9502   0.1332   0.0930   0.1595   0.1314   0.1068   0.1318   3.7517   1.3583   3.3688   1.3291 0.3829801 1.900365 
1 1 1   18   12   64 o   8.0577   0.5669   0.6901   0.0880   0.9691   0.1330   0.4727   0.1174   9.5598   0.6955   6.5555   0.8954 3.004292 1.133765 
1 1 1   18   12   65 o   7.9448   0.4852   0.6626   0.0759   0.6365   0.0985   0.7010   0.1193   7.7861   0.6325   8.1034   0.7359 -0.3172841 0.9703245 
1 1 1   18   12   66 f   3.5437   0.8350   0.1480   0.0691   0.1475   0.1037   0.1484   0.0926   3.5410   1.2138   3.5464   1.1471 -0.5418777E-02 1.670019 
1 1 1   18   12   67 o   4.3627   0.6948   0.2208   0.0591   0.2071   0.0872   0.2325   0.0803   4.1986   1.0423   4.5267   0.9192 -0.3280778 1.389690 
1 1 1   18   12   68 o   4.5715   0.6186   0.2331   0.0540   0.2458   0.0827   0.2237   0.0714   4.6568   0.9204   4.4862   0.8268 0.1705904 1.237202 
1 1 1   18   12   69 o   2.0266   0.6395  -0.0150   0.0523  -0.0050   0.0785  -0.0231   0.0702   2.1393   0.9431   1.9138   0.8640 0.2255119 1.279002 
1 1 1   18   12   70 f   5.6811   0.3177   0.3189   0.0353   0.3923   0.0576   0.2748   0.0447   6.1801   0.4663   5.1822   0.4315 0.9979448 0.6353161 
1 1 1   18   12   71 o   2.2763   0.6595   0.0298   0.0483   0.0450   0.0669   0.0134   0.0697   2.3960   0.9465   2.1566   0.9185 0.2393889 1.318962 
1 1 1   18   12   72 o   2.5621   0.6450   0.0657   0.0417   0.0543   0.0568   0.0790   0.0613   2.4025   0.8901   2.7217   0.9337 -0.3191445 1.289962 
1 1 1   18   13    0 o   57.784   1.5385   33.545   2.5068   33.545   2.5068   33.545   2.5068   57.784   2.1758   57.784   2.1758 0.000000 0.000000 
1 1 1   18   13    1 o   98.108   1.1424   96.317   2.2394   96.866   3.1049   95.723   3.2331   98.400   1.5777   97.816   1.6526 0.5838547 2.284769 
1 1 1   18   13    2 o  106.440   1.1451  113.324   2.4315  113.618   3.5713  113.070   3.3198  106.567   1.6756  106.313   1.5613 0.2538605 2.290293 
1 1 1   18   13    3 o  124.592   1.0801  155.102   2.6899  161.335   3.8850  149.362   3.7280  126.993   1.5296  122.190   1.5255 4.802971 2.160265 
1 1 1   18   13    4 o   31.951   2.5541   10.339   1.6083   12.303   2.2669   8.3496   2.2820   35.045   3.2344   28.858   3.9539 6.186811 5.108261 
1 1 1   18   13    5 o  104.080   1.1259  108.313   2.3388  107.467   3.2000  109.282   3.4267  103.645   1.5437  104.514   1.6394 -0.8689194 2.251819 
1 1 1   18   13    6 f  160.500   1.3447  257.791   4.3158  261.909   6.0958  253.653   6.1111  161.786   1.8839  159.214   1.9192 2.572418 2.689304 
1 1 1   18   13    7 o   90.191   1.1811   81.383   2.1304   80.825   3.0059   81.946   3.0199   89.880   1.6722   90.501   1.6684 -0.6214066 2.362156 
1 1 1   18   13    8 o   41.540   2.0122   17.332   1.6664   16.451   2.4149   18.132   2.3025   40.526   2.9795   42.553   2.7054 -2.027313 4.024471 
1 1 1   18   13    9 o   24.853   3.1871   6.3361   1.5440   7.0356   2.1742   5.6244   2.1930   26.482   4.1052   23.225   4.8763 3.256727 6.374256 
1 1 1   18   13   10 o  103.494   1.1749  107.469   2.4222  111.123   3.3155  103.287   3.5472  105.388   1.5730  101.599   1.7457 3.789429 2.349818 
1 1 1   18   13   11 o   36.099   2.1806   13.061   1.5736   13.576   2.2299   12.551   2.2208   36.810   3.0290   35.389   3.1377 1.420170 4.361207 
1 1 1   18   13   12 o   80.384   1.2303   64.628   1.9707   64.282   2.6711   65.041   2.9194   80.151   1.6663   80.618   1.8106 -0.4669113 2.460675 
1 1 1   18   13   13 f  147.751   1.0836  218.427   3.2020  217.632   4.5221  219.226   4.5345  147.481   1.5331  148.021   1.5317 -0.5393524 2.167167 
1 1 1   18   13   14 o  175.073   1.1395  305.987   3.9669  313.228   5.9696  300.261   5.3085  176.918   1.6871  173.228   1.5322 3.689728 2.279048 
1 1 1   18   13   15 o   86.187   1.3293   74.127   2.2862   71.175   3.1097   77.600   3.3726   84.327   1.8438   88.047   1.9153 -3.720474 2.658555 
1 1 1   18   13   16 o  126.041   0.9563  158.932   2.4101  158.329   3.3720  159.561   3.4461  125.797   1.3402  126.284   1.3644 -0.4871521 1.912577 
1 1 1   18   13   17 o  111.088   0.9969  123.363   2.1962  122.599   2.9181  124.361   3.3353  110.696   1.3181  111.480   1.4959 -0.7844849 1.993749 
1 1 1   18   13   18 f   66.747   1.2183   44.667   1.6165   43.881   2.4110   45.308   2.1788   66.209   1.8207   67.284   1.6191 -1.074867 2.436510 
1 1 1   18   13   19 o   65.335   1.0585   42.735   1.3825   44.131   1.9509   41.326   1.9593   66.408   1.4689   64.262   1.5245 2.146469 2.116976 
1 1 1   18   13   20 o  156.585   1.0703  245.371   3.3514  244.768   4.6950  245.997   4.7854  156.390   1.5010  156.781   1.5261 -0.3903198 2.140626 
1 1 1   18   13   21 o   77.710   1.0815   60.410   1.6804   62.542   2.4046   58.375   2.3492   79.050   1.5209   76.370   1.5380 2.679405 2.163025 
1 1 1   18   13   22 o   40.479   1.3797   16.403   1.1159   15.417   1.5609   17.434   1.5959   39.234   1.9893   41.723   1.9125 -2.489475 2.759495 
1 1 1   18   13   23 o  146.561   0.9692  214.867   2.8401  218.773   4.0836  211.208   3.9525  147.850   1.3810  145.273   1.3604 2.577026 1.938499 
1 1 1   18   13   24 o   66.393   0.9566   44.072   1.2693   46.556   1.8241   41.741   1.7672   68.205   1.3372   64.580   1.3682 3.624687 1.913195 
1 1 1   18   13   25 o   88.466   0.9240   78.398   1.6323   76.827   2.3607   79.836   2.2596   87.614   1.3472   89.318   1.2649 -1.703697 1.847953 
1 1 1   18   13   26 o   68.841   0.8805   47.421   1.2121   47.047   1.6982   47.810   1.7305   68.564   1.2384   69.117   1.2519 -0.5527344 1.760905 
1 1 1   18   13   27 o   79.049   0.9128   62.376   1.4381   64.486   2.1389   60.635   1.9429   80.264   1.3324   77.835   1.2481 2.428703 1.825658 
1 1 1   18   13   28 f  144.530   0.9782  209.206   2.8264  212.678   3.9606  205.604   4.0346  145.755   1.3586  143.304   1.4077 2.450363 1.956419 
1 1 1   18   13   29 f   55.802   0.9414   31.200   1.0490   31.705   1.4511   30.647   1.5183   56.277   1.2892   55.326   1.3722 0.9506187 1.882782 
1 1 1   18   13   30 o   62.350   0.8650   38.770   1.0698   37.823   1.4172   40.024   1.6311   61.472   1.1527   63.228   1.2899 -1.756210 1.729901 
1 1 1   18   13   31 o   41.710   1.0718   17.514   0.8891   18.516   1.2180   16.371   1.3009   42.998   1.4164   40.422   1.6091 2.576550 2.143691 
1 1 1   18   13   32 o  131.153   0.9927  172.525   2.5961  168.975   3.7981  175.639   3.5568  129.875   1.4622  132.430   1.3429 -2.554977 1.985304 
1 1 1   18   13   33 o   68.608   0.7839   47.008   1.0727   45.661   1.4554   48.610   1.5872   67.537   1.0775   69.680   1.1389 -2.142220 1.567806 
1 1 1   18   13   34 o   27.007   1.3147   7.3263   0.7033   7.3675   0.9337   7.2721   1.0693   27.102   1.7225   26.913   1.9866 0.1894588 2.629387 
1 1 1   18   13   35 o   61.195   0.7304   37.448   0.8912   36.948   1.2096   38.041   1.3180   60.751   0.9955   61.638   1.0692 -0.8865089 1.460889 
1 1 1   18   13   36 o   47.697   0.7868   22.734   0.7467   22.307   1.0023   23.266   1.1195   47.198   1.0618   48.195   1.1614 -0.9973412 1.573573 
1 1 1   18   13   37 o   14.042   2.1671   2.0984   0.6002   2.4820   0.8004   1.6057   0.9072   15.684   2.5517   12.400   3.5036 3.284744 4.334289 
1 1 1   18   13   38 o   81.945   0.6808   67.274   1.1151   68.224   1.5596   66.280   1.5951   82.540   0.9448   81.350   0.9804 1.189331 1.361521 
1 1 1   18   13   39 o   48.027   0.7066   23.095   0.6783   22.816   0.9402   23.398   0.9795   47.726   0.9850   48.328   1.0134 -0.6022758 1.413234 
1 1 1   18   13   40 o   12.461   2.0290   1.6824   0.4957   1.9600   0.6566   1.3146   0.7557   13.710   2.4862   11.213   3.2072 2.496693 4.057970 
1 1 1   18   13   41 o   7.3553   2.0527   0.3180   0.4442   0.3930   0.5802   0.2118   0.6905   7.4016   2.8206   7.3091   2.9831 0.9244776E-01 4.105433 
1 1 1   18   13   42 o   42.493   0.6559   18.018   0.5510   17.583   0.7222   18.623   0.8521   41.889   0.8621   43.097   0.9886 -1.208096 1.311727 
1 1 1   18   13   43 o   12.878   1.7113   1.7570   0.4237   1.9769   0.5654   1.4754   0.6399   13.974   2.0229   11.781   2.7609 2.192111 3.422666 
1 1 1   18   13   44 o   58.142   0.5704   33.873   0.6459   33.844   0.8244   33.921   1.0393   58.124   0.7092   58.160   0.8935 -0.3615570E-01 1.140748 
1 1 1   18   13   45 o   21.167   1.0202   4.4929   0.4283   4.3134   0.5652   4.7349   0.6562   20.683   1.3664   21.650   1.5154 -0.9666920 2.040487 
1 1 1   18   13   46 f   6.7397   1.8574   0.2996   0.3638   0.4007   0.4977   0.1836   0.5331   7.0415   2.6302   6.4379   2.6233 0.6036167 3.714755 
1 1 1   18   13   47 o   8.7566   1.5860   0.7903   0.2815   0.5749   0.3707   1.0834   0.4325   7.4414   2.2779   10.072   2.2073 -2.630450 3.171954 
1 1 1   18   13   48 o   23.244   0.5784   5.4740   0.2650   5.7263   0.3511   5.1404   0.4038   23.882   0.7351   22.606   0.8932 1.275963 1.156813 
1 1 1   18   13   49 o   22.468   0.5471   5.0768   0.2442   5.0989   0.3272   5.0490   0.3669   22.530   0.7261   22.406   0.8187 0.1240845 1.094290 
1 1 1   18   13   50 o   18.280   0.5814   3.3669   0.2120   3.4051   0.2905   3.3235   0.3101   18.395   0.7895   18.164   0.8536 0.2313786 1.162720 
1 1 1   18   13   51 o   11.186   0.8763   1.2740   0.1957   1.2544   0.2681   1.2962   0.2863   11.099   1.2079   11.272   1.2698 -0.1728964 1.752550 
1 1 1   18   13   52 o   7.2132   1.2252   0.5637   0.1749   0.5065   0.2466   0.6215   0.2481   6.8352   1.7846   7.5911   1.6791 -0.7558670 2.450341 
1 1 1   18   13   53 o   24.467   0.5415   6.0474   0.2649   6.1454   0.3734   5.9480   0.3760   24.669   0.7567   24.264   0.7748 0.4052925 1.083009 
1 1 1   18   13   54 o   8.6345   1.2329   0.8019   0.2090   0.6177   0.2867   1.0109   0.3053   7.4503   1.9140   9.8186   1.5547 -2.368309 2.465869 
1 1 1   18   13   55 o   12.832   0.7657   1.6855   0.1959   1.5722   0.2644   1.8233   0.2916   12.361   1.0694   13.303   1.0961 -0.9411564 1.531351 
1 1 1   18   13   56 o   15.626   0.5898   2.5002   0.1840   2.6073   0.2563   2.3864   0.2642   15.985   0.8018   15.268   0.8651 0.7170792 1.179550 
1 1 1   18   13   57 o   11.018   0.7315   1.2503   0.1603   1.0926   0.2153   1.4465   0.2401   10.239   1.0511   11.797   1.0177 -1.557282 1.463063 
1 1 1   18   13   58 o   5.0102   1.2076   0.2782   0.1447   0.2691   0.1960   0.2892   0.2144   4.9287   1.6693   5.0917   1.7455 -0.1629643 2.415179 
1 1 1   18   13   59 o   14.442   0.4652   2.1356   0.1344   2.1220   0.1882   2.1497   0.1919   14.398   0.6536   14.487   0.6622 -0.8906651E-01 0.9304878 
1 1 1   18   13   60 o   4.6115   1.1070   0.2437   0.1222   0.2619   0.1693   0.2238   0.1767   4.7454   1.5513   4.4776   1.5798 0.2677989 2.214063 
1 1 1   18   13   61 o   4.1106   1.0281   0.1830   0.1087   0.1116   0.1531   0.2557   0.1545   3.5925   1.4277   4.6287   1.4797 -1.036245 2.056148 
1 1 1   18   13   62 o   2.7390   0.8753  -0.0322   0.1031  -0.0538   0.1452  -0.0101   0.1464   2.6436   1.2103   2.8344   1.2648 -0.1908019 1.750584 
1 1 1   18   13   63 o   5.1203   0.8771   0.3225   0.0891   0.3553   0.1264   0.2900   0.1257   5.4196   1.1977   4.8210   1.2817 0.5986266 1.754163 
1 1 1   18   13   64 f   6.1471   0.6153   0.4135   0.0756   0.4106   0.1054   0.4166   0.1085   6.1311   0.8596   6.1631   0.8805 -0.3198624E-01 1.230527 
1 1 1   18   13   65 o   2.4886   0.7463  -0.0024   0.0701  -0.0876   0.0981   0.0867   0.1002   1.9760   0.9332   3.0012   1.1650 -1.025210 1.492648 
1 1 1   18   13   66 o   3.0736   0.7897   0.1011   0.0631   0.1131   0.0876   0.0882   0.0909   3.1823   1.1134   2.9648   1.1202 0.2175086 1.579425 
1 1 1   18   13   67 o   6.4079   0.3817   0.4247   0.0489   0.4422   0.0714   0.4092   0.0670   6.5296   0.5465   6.2863   0.5331 0.2432866 0.7634130 
1 1 1   18   13   68 o   3.4588   0.6910   0.1415   0.0516   0.0987   0.0790   0.1733   0.0681   3.0100   1.0569   3.9076   0.8903 -0.8976343 1.381921 
1 1 1   18   13   69 o   2.5459   0.6741   0.0591   0.0465   0.0787   0.0690   0.0428   0.0629   2.7562   0.9860   2.3355   0.9194 0.4207239 1.348189 
1 1 1   18   13   70 o   4.6070   0.4432   0.2187   0.0401   0.2438   0.0642   0.2025   0.0514   4.8061   0.6675   4.4078   0.5831 0.3982706 0.8863336 
1 1 1   18   13   71 o   2.2302   0.6486   0.0264   0.0468   0.0427   0.0676   0.0115   0.0647   2.3816   0.9480   2.0789   0.8855 0.3026485 1.297218 
1 1 1   18   14    0 o   55.586   1.4429   31.037   2.2619   31.037   2.2619   31.037   2.2619   55.586   2.0406   55.586   2.0406 0.000000 0.000000 
1 1 1   18   14    1 o  251.245   1.4479  631.806   7.2413  631.775   10.777  631.831   9.7773  251.228   2.1449  251.261   1.9456 -0.3302002E-01 2.895849 
1 1 1   18   14    2 o   60.976   1.3275   37.215   1.6187   36.714   2.2980   37.709   2.2804   60.568   1.8970   61.385   1.8574 -0.8161926 2.654959 
1 1 1   18   14    3 o  139.496   1.0390  194.679   2.8987  195.091   4.1176  194.273   4.0814  139.642   1.4744  139.349   1.4644 0.2927551 2.078058 
1 1 1   18   14    4 o   59.084   1.3432   34.898   1.5862   33.381   2.2043   36.527   2.2844   57.753   1.9084   60.414   1.8907 -2.660671 2.686344 
1 1 1   18   14    5 o  103.633   1.1563  107.736   2.3836  110.335   3.2304  104.629   3.5315  105.012   1.5381  102.254   1.7269 2.758392 2.312514 
1 1 1   18   14    6 o  128.592   1.0158  165.411   2.6122  167.815   3.7217  163.077   3.6674  129.512   1.4368  127.671   1.4363 1.841484 2.031579 
1 1 1   18   14    7 o  179.641   1.1820  322.841   4.2406  321.350   5.8332  324.511   6.1755  179.205   1.6275  180.078   1.7147 -0.8726654 2.364100 
1 1 1   18   14    8 o   85.908   1.0756   73.841   1.8480   74.481   2.6248   73.211   2.6023   86.278   1.5211   85.539   1.5211 0.7386017 2.151228 
1 1 1   18   14    9 o   94.832   1.0621   89.980   2.0143   88.958   2.8416   91.013   2.8557   94.290   1.5068   95.373   1.4971 -1.083107 2.124138 
1 1 1   18   14   10 o   91.516   1.1124   83.800   2.0359   83.018   2.8626   84.601   2.8961   91.084   1.5714   91.948   1.5748 -0.8641739 2.224741 
1 1 1   18   14   11 o  212.624   1.2978  452.042   5.5055  446.097   7.5044  458.971   8.1018  211.118   1.7773  214.130   1.8918 -3.012161 2.595698 
1 1 1   18   14   12 o   82.739   1.2605   68.642   2.0684   67.550   3.1213   69.497   2.7619   82.146   1.8998   83.332   1.6571 -1.185692 2.521015 
1 1 1   18   14   13 o  150.665   1.0667  227.049   3.2132  223.263   4.4753  231.076   4.6162  149.371   1.4980  151.960   1.5189 -2.589478 2.133333 
1 1 1   18   14   14 o   76.724   1.1562   59.103   1.7662   56.613   2.5920   61.261   2.4132   75.208   1.7232   78.241   1.5422 -3.033752 2.312500 
1 1 1   18   14   15 o  114.813   0.9933  131.901   2.2809  132.215   3.2348  131.591   3.2167  114.949   1.4070  114.678   1.4025 0.2711411 1.986650 
1 1 1   18   14   16 o  164.827   1.1275  271.964   3.7038  271.229   5.4683  272.587   5.0346  164.616   1.6609  165.039   1.5253 -0.4234314 2.255012 
1 1 1   18   14   17 o  203.685   1.1515  415.093   4.6895  422.106   6.7272  408.464   6.5406  205.357   1.6379  202.013   1.6188 3.343719 2.302926 
1 1 1   18   14   18 o   86.467   0.9094   74.733   1.5717   72.661   2.1764   76.992   2.2722   85.216   1.2770   87.718   1.2951 -2.502266 1.818822 
1 1 1   18   14   19 o   40.896   1.3618   16.716   1.1111   15.125   1.5372   18.455   1.6079   38.862   1.9778   42.930   1.8727 -4.068562 2.723679 
1 1 1   18   14   20 o   84.982   0.8781   72.220   1.4914   71.149   2.0629   73.393   2.1586   84.323   1.2232   85.641   1.2602 -1.318031 1.756253 
1 1 1   18   14   21 o   62.820   0.9626   39.481   1.2088   39.031   1.6799   39.963   1.7408   62.450   1.3450   63.190   1.3774 -0.7398949 1.925162 
1 1 1   18   14   22 o   28.193   1.7090   7.9895   0.9611   8.5105   1.3454   7.4465   1.3735   29.137   2.3087   27.249   2.5203 1.888588 3.417906 
1 1 1   18   14   23 o   83.967   0.8350   70.556   1.4020   72.251   1.9869   68.874   1.9787   84.973   1.1691   82.962   1.1925 2.011154 1.670038 
1 1 1   18   14   24 o  150.573   0.9161  226.838   2.7576  224.327   3.8343  229.529   3.9687  149.712   1.2806  151.435   1.3104 -1.722931 1.832197 
1 1 1   18   14   25 o  138.351   0.8709  191.559   2.4093  190.792   3.3746  192.355   3.4409  138.070   1.2221  138.632   1.2410 -0.5625610 1.741727 
1 1 1   18   14   26 o   50.198   1.0158   25.249   1.0186   25.697   1.4141   24.767   1.4685   50.662   1.3956   49.734   1.4764 0.9286995 2.031630 
1 1 1   18   14   27 o   41.503   1.1672   17.241   0.9680   17.557   1.4040   16.955   1.3363   41.863   1.6769   41.142   1.6240 0.7212677 2.334386 
1 1 1   18   14   28 o   67.974   0.8566   46.256   1.1643   47.182   1.6474   45.331   1.6458   68.655   1.1997   67.293   1.2229 1.361969 1.713114 
1 1 1   18   14   29 o  105.651   0.8465  111.728   1.7885  110.124   2.5152  113.369   2.5438  104.884   1.1990  106.418   1.1952 -1.534096 1.692990 
1 1 1   18   14   30 o   37.082   1.3700   13.826   1.0000   13.608   1.5523   13.980   1.3075   36.822   2.1079   37.343   1.7506 -0.5218811 2.740074 
1 1 1   18   14   31 o   44.127   0.9721   19.465   0.8562   18.908   1.1676   20.112   1.2592   43.448   1.3437   44.806   1.4052 -1.358646 1.944195 
1 1 1   18   14   32 o   53.315   0.8348   28.464   0.8901   28.485   1.2667   28.444   1.2511   53.333   1.1875   53.296   1.1737 0.3745651E-01 1.669676 
1 1 1   18   14   33 o   86.207   0.7609   74.416   1.3118   73.738   1.8599   75.088   1.8506   85.816   1.0836   86.599   1.0685 -0.7838440 1.521804 
1 1 1   18   14   34 o   53.476   0.7915   28.639   0.8452   28.632   1.1629   28.646   1.2306   53.472   1.0874   53.481   1.1505 -0.8670807E-02 1.583052 
1 1 1   18   14   35 o   14.071   2.3068   2.0681   0.6345   1.8902   0.8496   2.2924   0.9539   13.393   3.2091   14.749   3.3148 -1.355534 4.613657 
1 1 1   18   14   36 o   37.113   0.9143   13.784   0.6758   13.551   0.9112   14.069   1.0074   36.770   1.2391   37.457   1.3448 -0.6877098 1.828586 
1 1 1   18   14   37 o   68.609   0.6578   47.109   0.9019   46.352   1.2482   47.936   1.3047   68.034   0.9173   69.185   0.9429 -1.150398 1.315519 
1 1 1   18   14   38 o   22.724   1.1603   5.1745   0.5236   5.0702   0.6972   5.3093   0.7931   22.468   1.5516   22.980   1.7256 -0.5118809 2.320581 
1 1 1   18   14   39 o   20.240   1.2428   4.1393   0.5005   4.3218   0.6843   3.9294   0.7340   20.729   1.6506   19.750   1.8583 0.9788322 2.485518 
1 1 1   18   14   40 o   58.677   0.6012   34.479   0.7039   34.299   0.9613   34.687   1.0334   58.515   0.8214   58.839   0.8782 -0.3231010 1.202457 
1 1 1   18   14   41 o   27.053   0.8487   7.3297   0.4510   7.2482   0.5838   7.4502   0.7103   26.877   1.0861   27.228   1.3043 -0.3514843 1.697305 
1 1 1   18   14   42 f   11.122   2.2192   1.3170   0.5122   1.2294   0.7932   1.3796   0.6709   10.865   3.3331   11.378   2.9309 -0.5130606 4.438455 
1 1 1   18   14   43 o   57.495   0.5473   33.142   0.6287   33.345   0.8707   32.921   0.9088   57.683   0.7547   57.308   0.7929 0.3743668 1.094657 
1 1 1   18   14   44 o   19.786   0.9282   3.9266   0.3653   3.7656   0.4881   4.1318   0.5510   19.333   1.2623   20.239   1.3611 -0.9061527 1.856384 
1 1 1   18   14   45 o   27.408   0.7643   7.7668   0.3918   8.2000   0.4839   6.9420   0.6677   28.581   0.8466   26.234   1.2726 2.346655 1.528504 
1 1 1   18   14   46 o   26.742   0.6198   7.2883   0.3109   7.4925   0.3819   6.8865   0.5356   27.330   0.6986   26.154   1.0240 1.175486 1.239615 
1 1 1   18   14   47 o   14.460   1.0897   2.1314   0.3136   2.1575   0.4245   2.1000   0.4652   14.571   1.4567   14.348   1.6211 0.2226515 2.179436 
1 1 1   18   14   48 o   22.784   0.5421   5.2327   0.2440   5.3198   0.3226   5.1163   0.3731   23.015   0.7009   22.552   0.8271 0.4635067 1.084160 
1 1 1   18   14   49 o   23.319   0.4687   5.5116   0.2153   5.7851   0.2852   5.1495   0.3282   24.008   0.5940   22.630   0.7251 1.377712 0.9373263 
1 1 1   18   14   50 o   23.274   0.4395   5.4687   0.2036   5.7925   0.2800   5.1057   0.2965   24.015   0.5830   22.533   0.6580 1.482033 0.8790749 
1 1 1   18   14   51 o   5.1248   1.2870   0.1741   0.1817  -0.0362   0.2429   0.4414   0.2739   3.8252   1.6732   6.4245   1.9561 -2.599344 2.574024 
1 1 1   18   14   52 o   18.361   0.4620   3.3829   0.1691   3.5598   0.2516   3.2371   0.2284   18.794   0.6693   17.928   0.6371 0.8654881 0.9240524 
1 1 1   18   14   53 o   18.029   0.4171   3.1769   0.1442   3.6094   0.2475   2.9546   0.1774   18.916   0.6542   17.142   0.5176 1.773794 0.8341914 
1 1 1   18   14   54 o   18.133   0.5014   3.3737   0.1717   3.4676   0.2122   3.1960   0.2919   18.543   0.5723   17.723   0.8234 0.8202095 1.002754 
1 1 1   18   14   55 o   15.613   0.5797   2.4893   0.1807   2.4757   0.2484   2.5045   0.2634   15.577   0.7975   15.649   0.8415 -0.7266140E-01 1.159315 
1 1 1   18   14   56 o   3.6869   1.1427  -0.0144   0.1618  -0.0594   0.2240   0.0347   0.2340   3.4713   1.5563   3.9025   1.6735 -0.4312284 2.285318 
1 1 1   18   14   57 o   4.0705   1.1448   0.0940   0.1467  -0.0315   0.1997   0.2410   0.2163   3.3456   1.4857   4.7955   1.7421 -1.449955 2.289638 
1 1 1   18   14   58 o   8.4344   0.7811   0.7586   0.1317   0.7299   0.1825   0.7897   0.1902   8.2687   1.1036   8.6001   1.1056 -0.3313675 1.562195 
1 1 1   18   14   59 o   6.3797   0.9893   0.4790   0.1267   0.6224   0.1752   0.3219   0.1834   7.5711   1.1572   5.1884   1.6049 2.382697 1.978560 
1 1 1   18   14   60 o   6.3702   0.9330   0.4730   0.1148   0.4869   0.1583   0.4576   0.1668   6.5102   1.2611   6.2302   1.3752 0.2800102 1.865926 
1 1 1   18   14   61 o   11.720   0.4451   1.4202   0.1038   1.3593   0.1387   1.4977   0.1564   11.452   0.6055   11.987   0.6524 -0.5349741 0.8901013 
1 1 1   18   14   62 o   6.5210   0.6844   0.4749   0.0893   0.4776   0.1258   0.4722   0.1266   6.5441   0.9614   6.4979   0.9743 0.4625797E-01 1.368818 
1 1 1   18   14   63 o   2.7500   0.8319   0.0347   0.0814   0.0309   0.1164   0.0383   0.1140   2.7378   1.1774   2.7621   1.1756 -0.2431321E-01 1.663842 
1 1 1   18   14   64 o   7.6876   0.4137   0.6160   0.0636   0.6270   0.0910   0.6056   0.0889   7.7535   0.5871   7.6218   0.5831 0.1316609 0.8274833 
1 1 1   18   14   65 o   2.5225   0.7445   0.0299   0.0637  -0.0050   0.0894   0.0659   0.0908   2.2685   1.0024   2.7766   1.1010 -0.5081038 1.488929 
1 1 1   18   14   66 o   6.1488   0.4348   0.3953   0.0534   0.3674   0.0741   0.4255   0.0771   5.9183   0.6257   6.3793   0.6040 -0.4609747 0.8696865 
1 1 1   18   14   67 o   2.2156   0.6758   0.0086   0.0546   0.0177   0.0784   0.0001   0.0760   2.2907   0.9749   2.1405   0.9360 0.1502445 1.351547 
1 1 1   18   14   68 o   2.7955   0.6937   0.0605   0.0516   0.1480   0.0822   0.0036   0.0663   3.5512   1.0701   2.0397   0.8831 1.511481 1.387383 
1 1 1   18   14   69 o   2.1756   0.6401   0.0227   0.0460   0.0164   0.0689   0.0277   0.0618   2.1705   0.9186   2.1806   0.8915 -0.1007938E-01 1.280132 
1 1 1   18   14   70 o   2.4823   0.6769   0.0487   0.0497   0.0826   0.0684   0.0110   0.0723   2.7944   0.9835   2.1701   0.9303 0.6242604 1.353761 
1 1 1   18   15    0 o  178.046   1.1404  317.194   5.7418  317.194   5.7418  317.194   5.7418  178.046   1.6128  178.046   1.6128 0.000000 0.000000 
1 1 1   18   15    1 o   59.631   1.2459   35.623   1.4842   33.827   2.1058   37.395   2.0922   58.135   1.8111   61.127   1.7114 -2.992039 2.491781 
1 1 1   18   15    2 o  121.585   1.0578  147.914   2.5714  147.654   3.5896  148.187   3.6852  121.476   1.4775  121.693   1.5141 -0.2174759 2.115550 
1 1 1   18   15    3 o  141.011   0.9995  198.949   2.8187  198.271   3.9748  199.635   3.9978  140.770   1.4118  141.253   1.4151 -0.4830475 1.998943 
1 1 1   18   15    4 o   23.640   2.9033   5.6129   1.3281   4.4622   1.7665   7.1090   2.0143   20.672   4.4036   26.609   3.7849 -5.937035 5.806686 
1 1 1   18   15    5 o   46.859   1.4461   21.998   1.3544   22.521   1.8968   21.453   1.9345   47.429   1.9996   46.289   2.0896 1.140820 2.892256 
1 1 1   18   15    6 o   97.288   1.0451   94.715   2.0334   93.992   2.8828   95.430   2.8686   96.918   1.4872   97.658   1.4687 -0.7393188 2.090189 
1 1 1   18   15    7 o  149.548   1.0544  223.591   3.1401  225.928   4.6725  221.666   4.2403  150.255   1.5549  148.840   1.4245 1.415573 2.108717 
1 1 1   18   15    8 o   98.910   0.9679   97.852   1.9141   96.431   2.6703   99.354   2.7452   98.172   1.3600   99.648   1.3775 -1.475838 1.935706 
1 1 1   18   15    9 o  102.218   0.9520  104.383   1.9444  100.773   2.6821  108.383   2.8230  100.358   1.3363  104.078   1.3562 -3.719551 1.903913 
1 1 1   18   15   10 o  121.590   0.9424  147.921   2.2917  148.786   3.2463  147.062   3.2357  121.944   1.3310  121.235   1.3345 0.7087021 1.884819 
1 1 1   18   15   11 o  198.209   1.1422  393.073   4.5264  388.372   6.3099  398.058   6.4968  196.990   1.6016  199.429   1.6289 -2.438553 2.284349 
1 1 1   18   15   12 o   66.228   1.0884   43.928   1.4386   44.422   1.9780   43.373   2.0960   66.625   1.4844   65.830   1.5920 0.7952118 2.176700 
1 1 1   18   15   13 o   58.435   1.1818   34.195   1.3805   35.191   1.9445   33.183   1.9603   59.294   1.6397   57.576   1.7023 1.718750 2.363625 
1 1 1   18   15   14 o  188.247   1.1985  354.765   4.4894  354.478   6.6930  355.000   6.0531  188.167   1.7785  188.326   1.6071 -0.1584473 2.397018 
1 1 1   18   15   15 o  102.004   1.0145  103.984   2.0631  105.936   3.0529  102.343   2.7990  102.881   1.4837  101.128   1.3839 1.753944 2.028924 
1 1 1   18   15   16 o   71.020   1.0303   50.479   1.4610   50.449   2.0089   50.514   2.1287   70.998   1.4148   71.041   1.4982 -0.4235077E-01 2.060644 
1 1 1   18   15   17 o   34.097   1.7107   11.648   1.1645   10.724   1.6248   12.624   1.6698   32.705   2.4841   35.488   2.3526 -2.782883 3.421320 
1 1 1   18   15   18 o  152.982   1.1686  233.032   3.5309  226.546   4.6119  242.218   5.4884  150.437   1.5328  155.527   1.7645 -5.090439 2.337294 
1 1 1   18   15   19 o  114.670   0.9297  131.571   2.1313  132.343   3.0652  130.849   2.9654  114.994   1.3328  114.345   1.2967 0.6485596 1.859490 
1 1 1   18   15   20 o   55.119   1.0714   30.472   1.1770   29.631   1.7240   31.207   1.6108   54.402   1.5845   55.835   1.4425 -1.433216 2.142769 
1 1 1   18   15   21 o  154.847   0.9363  239.960   2.8991  238.524   4.0566  241.459   4.1446  154.374   1.3139  155.319   1.3342 -0.9447479 1.872545 
1 1 1   18   15   22 o   68.711   0.8642   47.246   1.1870   47.099   1.6521   47.403   1.7066   68.602   1.2041   68.821   1.2399 -0.2191696 1.728349 
1 1 1   18   15   23 o   92.474   0.8430   85.592   1.5580   85.766   2.1626   85.404   2.2464   92.573   1.1681   92.374   1.2159 0.1988144 1.686086 
1 1 1   18   15   24 o   48.188   1.0304   23.101   0.9888   21.701   1.3260   24.854   1.4841   46.555   1.4242   49.820   1.4894 -3.264896 2.060746 
1 1 1   18   15   25 o   24.914   1.7495   6.2163   0.8695   5.6239   1.2002   6.8708   1.2614   23.665   2.5358   26.162   2.4108 -2.497429 3.498909 
1 1 1   18   15   26 o   21.611   1.9026   4.6663   0.8184   4.0716   1.1150   5.3609   1.2051   20.124   2.7703   23.098   2.6086 -2.974413 3.805213 
1 1 1   18   15   27 o   61.778   0.8409   38.192   1.0387   37.631   1.4477   38.787   1.4910   61.311   1.1806   62.245   1.1977 -0.9337578 1.681780 
1 1 1   18   15   28 o   80.283   0.7779   64.520   1.2490   65.384   1.7667   63.657   1.7660   80.820   1.0930   79.745   1.1073 1.075294 1.555828 
1 1 1   18   15   29 o   57.074   0.9459   32.767   1.0647   33.517   1.4031   31.748   1.6346   57.856   1.2126   56.292   1.4519 1.563751 1.891708 
1 1 1   18   15   30 o   58.676   0.9210   34.442   1.0796   33.592   1.4857   35.392   1.5715   57.911   1.2828   59.440   1.3219 -1.528522 1.841987 
1 1 1   18   15   31 o   63.930   0.7901   40.857   1.0075   40.037   1.3691   41.825   1.4878   63.234   1.0825   64.626   1.1511 -1.391880 1.580179 
1 1 1   18   15   32 o   42.213   0.9238   17.826   0.7782   17.450   1.0606   18.265   1.1454   41.734   1.2706   42.693   1.3414 -0.9589577 1.847676 
1 1 1   18   15   33 o  135.300   0.8827  183.349   2.3827  184.450   3.4990  182.397   3.2536  135.669   1.2895  134.930   1.2057 0.7393799 1.765380 
1 1 1   18   15   34 o   27.798   1.2060   7.6933   0.6623   7.3579   0.8635   8.1727   1.0323   27.076   1.5945   28.520   1.8098 -1.444708 2.412072 
1 1 1   18   15   35 o   15.338   1.8912   2.4198   0.5661   2.4550   0.7746   2.3795   0.8292   15.590   2.4843   15.086   2.8521 0.5037212 3.782418 
1 1 1   18   15   36 o   56.659   0.6695   32.110   0.7579   31.224   1.0443   33.095   1.1017   55.836   0.9351   57.482   0.9583 -1.646324 1.338982 
1 1 1   18   15   37 o   33.784   0.8853   11.409   0.5863   11.253   0.7549   11.646   0.9307   33.504   1.1265   34.064   1.3661 -0.5600433 1.770647 
1 1 1   18   15   38 o   20.123   1.2390   4.0883   0.4916   4.1382   0.6456   4.0195   0.7583   20.282   1.5915   19.964   1.8993 0.3179169 2.477937 
1 1 1   18   15   39 o   51.790   0.6402   26.997   0.6592   28.171   0.8977   25.622   0.9712   53.025   0.8465   50.555   0.9605 2.469872 1.280324 
1 1 1   18   15   40 o   7.3586   1.9795   0.2117   0.4259  -0.1857   0.5497   0.8087   0.6738   5.5661   2.4692   9.1510   3.0945 -3.584900 3.958924 
1 1 1   18   15   41 o   54.399   0.5758   29.664   0.6257   29.760   0.8647   29.559   0.9066   54.495   0.7934   54.304   0.8347 0.1911469 1.151620 
1 1 1   18   15   42 o   40.695   0.5670   16.565   0.4576   16.295   0.6069   16.919   0.6967   40.320   0.7527   41.071   0.8482 -0.7514915 1.133973 
1 1 1   18   15   43 o   47.739   0.5188   22.901   0.4901   23.210   0.6501   22.494   0.7459   48.122   0.6755   47.355   0.7876 0.7666512 1.037561 
1 1 1   18   15   44 o   22.225   0.7959   4.9759   0.3347   4.9780   0.4115   4.9719   0.5752   22.257   0.9244   22.192   1.2959 0.6538582E-01 1.591819 
1 1 1   18   15   45 o   30.003   0.5304   9.0760   0.3113   9.2336   0.4025   8.8412   0.4911   30.341   0.6632   29.665   0.8278 0.6766186 1.060747 
1 1 1   18   15   46 o   13.717   1.0433   1.9136   0.2802   1.9117   0.3614   1.9163   0.4437   13.732   1.3157   13.701   1.6194 0.3150463E-01 2.086516 
1 1 1   18   15   47 o   9.3827   1.3944   0.9715   0.2566   1.2346   0.3450   0.6459   0.3838   10.988   1.5698   7.7772   2.3051 3.210965 2.788845 
1 1 1   18   15   48 o   21.831   0.6222   4.8026   0.2701   4.7685   0.3628   4.8449   0.4047   21.753   0.8339   21.908   0.9236 -0.1545811 1.244354 
1 1 1   18   15   49 o   16.170   0.7474   2.6273   0.2398   2.4570   0.3161   2.8581   0.3680   15.568   1.0153   16.772   1.0971 -1.203718 1.494823 
1 1 1   18   15   50 o   6.8456   1.2911   0.5183   0.1815   0.5964   0.2403   0.4146   0.2769   7.4314   1.6590   6.2599   1.9788 1.171559 2.582268 
1 1 1   18   15   51 o   7.1021   1.2392   0.5524   0.1750   0.5555   0.2425   0.5492   0.2529   7.1292   1.7181   7.0750   1.7862 0.5418205E-01 2.478419 
1 1 1   18   15   52 o   9.6673   0.8373   0.9623   0.1618   0.9482   0.2300   0.9760   0.2278   9.5942   1.1985   9.7405   1.1694 -0.1463652 1.674507 
1 1 1   18   15   53 o   5.1873   1.2179   0.2832   0.1493   0.2239   0.2205   0.3334   0.2030   4.8502   1.7594   5.5245   1.6845 -0.6742954 2.435760 
1 1 1   18   15   54 o   5.6036   1.1341   0.3474   0.1331   0.3843   0.1990   0.3175   0.1789   5.8513   1.6371   5.3560   1.5700 0.4952192 2.268247 
1 1 1   18   15   55 o   3.9398   1.1101   0.1028   0.1326   0.0511   0.1813   0.1624   0.1946   3.5930   1.5037   4.2866   1.6335 -0.6935329 2.220215 
1 1 1   18   15   56 o   5.0471   1.2367   0.2814   0.1530   0.3189   0.2188   0.2456   0.2140   5.2821   1.7633   4.8120   1.7344 0.4701509 2.473309 
1 1 1   18   15   57 o   3.7435   1.1171   0.0598   0.1453   0.1204   0.2026  -0.0044   0.2085   4.0043   1.6225   3.4827   1.5360 0.5215573 2.234168 
1 1 1   18   15   58 o   7.4340   0.9098   0.6159   0.1274   0.3645   0.1711   0.9284   0.1908   5.5426   1.5050   9.3255   1.0228 -3.782940 1.819654 
1 1 1   18   15   59 o   4.8977   1.0153   0.2873   0.1137   0.4051   0.1573   0.1582   0.1646   5.8569   1.3663   3.9385   1.5021 1.918357 2.030513 
1 1 1   18   15   60 o   3.3345   0.9619   0.0846   0.1024   0.0406   0.1416   0.1328   0.1482   3.0435   1.3034   3.6255   1.4150 -0.5819905 1.923810 
1 1 1   18   15   61 o   3.5460   0.9374   0.1389   0.0920   0.1913   0.1291   0.0847   0.1312   3.9299   1.3537   3.1621   1.2970 0.7678275 1.874762 
1 1 1   18   15   62 o   9.6990   0.3790   0.9749   0.0735   0.9922   0.1026   0.9568   0.1052   9.7946   0.5240   9.6035   0.5478 0.1911211 0.7580693 
1 1 1   18   15   63 o   2.8180   0.7803   0.0378   0.0733  -0.0742   0.1044   0.1465   0.1029   2.1047   0.9862   3.5313   1.2095 -1.426546 1.560646 
1 1 1   18   15   64 o   3.9096   0.7759   0.1781   0.0656   0.2477   0.0961   0.1175   0.0896   4.5872   1.0670   3.2320   1.1267 1.355155 1.551727 
1 1 1   18   15   65 o   2.3717   0.7221   0.0077   0.0635   0.0463   0.0895  -0.0315   0.0902   2.6129   1.0713   2.1304   0.9684 0.4824667 1.444131 
1 1 1   18   15   66 o   5.6569   0.4457   0.3345   0.0498   0.2699   0.0682   0.4085   0.0730   5.0534   0.6745   6.2604   0.5827 -1.206995 0.8913284 
1 1 1   18   15   67 o   2.7866   0.7163   0.0794   0.0518   0.0711   0.0736   0.0875   0.0729   2.7043   1.0114   2.8689   1.0146 -0.1645980 1.432620 
1 1 1   18   15   68 o   2.5012   0.6532   0.0553   0.0459   0.0128   0.0678   0.0912   0.0623   2.1287   0.9065   2.8738   0.9407 -0.7451205 1.306338 
1 1 1   18   15   69 o   2.5426   0.6198   0.0594   0.0425   0.0050   0.0617   0.1087   0.0587   1.9870   0.8560   3.0982   0.8965 -1.111162 1.239510 
1 1 1   18   16    0 o   38.030   2.0481   14.733   2.1777   14.733   2.1777   14.733   2.1777   38.030   2.8964   38.030   2.8964 0.000000 0.000000 
1 1 1   18   16    1 f  129.742   0.9477  168.409   2.4590  170.067   3.5027  166.797   3.4529  130.371   1.3433  129.112   1.3372 1.258881 1.895410 
1 1 1   18   16    2 o  136.446   0.9588  186.283   2.6163  185.902   3.6769  186.673   3.7234  136.305   1.3488  136.587   1.3630 -0.2818146 1.917556 
1 1 1   18   16    3 o  135.953   0.9628  184.947   2.6178  186.054   3.7020  183.839   3.7023  136.360   1.3575  135.546   1.3657 0.8145599 1.925558 
1 1 1   18   16    4 o   25.163   2.3454   6.3367   1.1695   5.2262   1.6051   7.5931   1.7073   22.814   3.5179   27.512   3.1029 -4.697731 4.690787 
1 1 1   18   16    5 o   44.699   1.3983   20.098   1.2437   22.128   1.7428   17.992   1.7753   47.013   1.8535   42.385   2.0942 4.628193 2.796654 
1 1 1   18   16    6 o  122.568   0.9735  149.866   2.3751  154.864   3.5605  145.859   3.1880  124.401   1.4311  120.736   1.3203 3.664886 1.947064 
1 1 1   18   16    7 o   64.703   1.1133   41.617   1.4345   44.946   2.1537   38.963   1.9233   67.012   1.6070   62.394   1.5412 4.617573 2.226607 
1 1 1   18   16    8 o   95.919   1.0681   92.120   2.0251   92.341   2.6694   91.822   3.1083   96.060   1.3894   95.778   1.6227 0.2824249 2.136255 
1 1 1   18   16    9 o   60.071   1.0849   36.114   1.3031   35.989   1.8209   36.245   1.8656   59.965   1.5183   60.177   1.5501 -0.2118568 2.169815 
1 1 1   18   16   10 o   26.320   2.2031   7.0530   1.1413   7.7135   1.5333   6.2323   1.7092   27.732   2.7644   24.908   3.4311 2.824301 4.406201 
1 1 1   18   16   11 o   57.035   1.1086   32.572   1.2640   32.969   1.7681   32.157   1.8078   57.391   1.5404   56.678   1.5948 0.7125473 2.217251 
1 1 1   18   16   12 o  137.807   0.9294  189.984   2.5609  187.576   3.5726  192.529   3.6726  136.910   1.3047  138.704   1.3239 -1.794189 1.858784 
1 1 1   18   16   13 o  102.513   0.9109  105.184   1.8661  105.739   2.5940  104.589   2.6866  102.795   1.2618  102.231   1.3140 0.5638504 1.821704 
1 1 1   18   16   14 o   62.596   1.0275   39.087   1.2836   41.202   1.8928   37.286   1.7465   64.158   1.4751   61.034   1.4307 3.123688 2.054971 
1 1 1   18   16   15 o   63.907   0.9674   40.832   1.2346   40.116   1.6942   41.642   1.8030   63.312   1.3380   64.502   1.3976 -1.190674 1.934787 
1 1 1   18   16   16 o   83.673   0.9613   70.005   1.6079   72.441   2.3172   67.742   2.2330   85.076   1.3619   82.270   1.3571 2.805321 1.922622 
1 1 1   18   16   17 o   76.922   0.9085   59.208   1.3975   58.529   1.9590   59.911   1.9942   76.474   1.2809   77.371   1.2887 -0.8970337 1.816964 
1 1 1   18   16   18 o   86.992   0.9953   76.063   1.7072   77.692   2.2472   73.840   2.6252   88.106   1.2753   85.879   1.5284 2.227188 1.990595 
1 1 1   18   16   19 f   55.902   1.0212   31.281   1.1416   32.086   1.6249   30.497   1.6042   56.612   1.4351   55.192   1.4533 1.420197 2.042431 
1 1 1   18   16   20 o   77.287   0.9606   59.794   1.4837   59.869   2.1423   59.724   2.0568   77.332   1.3851   77.241   1.3314 0.9053040E-01 1.921276 
1 1 1   18   16   21 o   41.096   1.3449   16.924   1.1054   16.639   1.5544   17.217   1.5722   40.745   1.9075   41.447   1.8966 -0.7017097 2.689894 
1 1 1   18   16   22 o   88.400   0.9207   78.232   1.6277   78.030   2.3086   78.431   2.2954   88.286   1.3075   88.513   1.2966 -0.2275467 1.841402 
1 1 1   18   16   23 f   79.776   0.9032   63.713   1.4410   63.470   2.0373   63.956   2.0385   79.623   1.2793   79.928   1.2752 -0.3047256 1.806348 
1 1 1   18   16   24 o   69.924   0.8379   48.966   1.1711   49.726   1.6364   48.169   1.6767   70.482   1.1609   69.366   1.2085 1.115784 1.675768 
1 1 1   18   16   25 o   22.038   1.9230   4.8801   0.8420   4.8410   1.1258   4.9299   1.2685   21.945   2.5649   22.132   2.8658 -0.1863956 3.845972 
1 1 1   18   16   26 o   21.378   1.9805   4.6369   0.8397   5.1810   1.1678   4.0544   1.2083   22.698   2.5726   20.058   3.0119 2.639717 3.961008 
1 1 1   18   16   27 o   51.607   0.9097   26.691   0.9377   27.042   1.2979   26.307   1.3562   51.964   1.2488   51.249   1.3231 0.7148590 1.819413 
1 1 1   18   16   28 o   53.893   0.8811   29.122   0.9486   30.381   1.3323   27.827   1.3511   55.078   1.2094   52.707   1.2817 2.371265 1.762233 
1 1 1   18   16   29 o   16.676   2.0500   2.8652   0.6642   2.9989   0.9039   2.7083   0.9794   17.252   2.6195   16.101   3.1540 1.151724 4.099990 
1 1 1   18   16   30 o   8.6273   2.4553   0.3537   0.6477   0.4373   0.8659   0.2475   0.9758   8.6554   3.4095   8.5992   3.5340 0.5618572E-01 4.910577 
1 1 1   18   16   31 o   17.474   1.7889   3.0593   0.6230   2.7378   0.8469   3.4383   0.9195   16.477   2.5700   18.470   2.4892 -1.992910 3.577868 
1 1 1   18   16   32 o   49.824   0.7422   24.932   0.7365   25.739   1.0071   24.003   1.0799   50.698   0.9933   48.950   1.1031 1.748016 1.484378 
1 1 1   18   16   33 o   53.768   0.7097   29.005   0.7615   29.841   1.0519   28.086   1.1038   54.586   0.9635   52.950   1.0423 1.636108 1.419419 
1 1 1   18   16   34 o   63.260   0.6901   40.015   0.8722   38.567   1.2009   41.631   1.2689   62.052   0.9676   64.468   0.9841 -2.415527 1.380139 
1 1 1   18   16   35 o   30.734   0.9154   9.4863   0.5588   9.5647   0.7491   9.3878   0.8390   30.883   1.2127   30.584   1.3716 0.2990036 1.830815 
1 1 1   18   16   36 o   48.683   0.6554   23.799   0.6364   24.701   0.8800   22.810   0.9216   49.657   0.8861   47.709   0.9658 1.947227 1.310703 
1 1 1   18   16   37 o   46.943   0.6561   22.104   0.6075   22.192   0.7966   21.980   0.9391   47.065   0.8463   46.821   1.0028 0.2433586 1.312161 
1 1 1   18   16   38 o   18.415   1.2158   3.3896   0.4448   3.1669   0.5895   3.6842   0.6779   17.724   1.6630   19.107   1.7741 -1.382357 2.431633 
1 1 1   18   16   39 o   7.0477   1.9655   0.2899   0.4058   0.2267   0.5399   0.3720   0.6153   6.6527   2.6677   7.4427   2.8874 -0.7899909 3.931098 
1 1 1   18   16   40 o   34.866   0.6479   12.158   0.4503   11.758   0.6090   12.642   0.6690   34.238   0.8894   35.495   0.9423 -1.257149 1.295749 
1 1 1   18   16   41 o   30.188   0.6632   9.1007   0.3982   8.7070   0.5314   9.6050   0.6013   29.452   0.9021   30.924   0.9723 -1.472012 1.326307 
1 1 1   18   16   42 o   29.273   0.6344   8.6475   0.3657   8.8589   0.4802   8.3555   0.5642   29.713   0.8080   28.834   0.9783 0.8794651 1.268886 
1 1 1   18   16   43 o   13.520   1.2113   1.7722   0.3156   1.5522   0.3885   2.1989   0.5412   12.365   1.5712   14.675   1.8440 -2.310563 2.422571 
1 1 1   18   16   44 o   24.885   0.6477   6.1817   0.3040   6.0850   0.3712   6.3787   0.5299   24.616   0.7540   25.154   1.0532 -0.5375328 1.295313 
1 1 1   18   16   45 o   16.731   0.8122   2.8317   0.2651   2.8365   0.3398   2.8243   0.4239   16.770   1.0132   16.693   1.2696 0.7661438E-01 1.624360 
1 1 1   18   16   46 o   31.481   0.4402   9.9171   0.2731   9.7726   0.3557   10.124   0.4262   31.212   0.5697   31.750   0.6712 -0.5375252 0.8804222 
1 1 1   18   16   47 o   15.193   0.7314   2.3894   0.2152   2.5901   0.2795   2.0972   0.3374   16.021   0.8724   14.364   1.1743 1.657204 1.462878 
1 1 1   18   16   48 o   14.443   0.7664   2.1565   0.2148   2.2952   0.2779   1.9508   0.3384   15.061   0.9226   13.824   1.2240 1.236991 1.532761 
1 1 1   18   16   49 o   8.4060   1.2896   0.7593   0.2064   0.7227   0.2633   0.8177   0.3324   8.1881   1.6654   8.6240   1.9694 -0.4358206 2.579224 
1 1 1   18   16   50 o   5.7265   1.4024   0.3093   0.2086   0.4862   0.2860   0.1084   0.3049   6.6620   1.9933   4.7911   1.9733 1.870869 2.804810 
1 1 1   18   16   51 o   11.984   0.7106   1.4605   0.1696   1.5470   0.2544   1.3913   0.2275   12.294   1.0345   11.674   0.9744 0.6198339 1.421150 
1 1 1   18   16   52 o   4.3324   1.1832   0.1343   0.1501   0.0399   0.2118   0.2297   0.2128   3.8205   1.6133   4.8443   1.7313 -1.023757 2.366468 
1 1 1   18   16   53 o   17.471   0.3484   3.0774   0.1213   3.0780   0.1646   3.0767   0.1794   17.479   0.4709   17.463   0.5137 0.1577950E-01 0.6968488 
1 1 1   18   16   54 o   12.454   0.4886   1.5726   0.1212   1.7928   0.1780   1.3825   0.1654   13.269   0.6708   11.639   0.7107 1.629760 0.9772956 
1 1 1   18   16   55 o   9.3213   0.7361   0.9396   0.1304   1.0119   0.1653   0.8204   0.2122   9.8928   0.8353   8.7498   1.2123 1.142992 1.472248 
1 1 1   18   16   56 o   12.494   0.3972   1.5547   0.0968   1.4428   0.1222   1.7431   0.1586   11.922   0.5127   13.066   0.6068 -1.143489 0.7943519 
1 1 1   18   16   57 o   8.2666   0.7739   0.7454   0.1259   0.8588   0.1746   0.6226   0.1818   8.9934   0.9710   7.5397   1.2053 1.453647 1.547777 
1 1 1   18   16   58 o   4.6373   1.0142   0.2474   0.1149   0.3903   0.1606   0.0977   0.1644   5.7078   1.4126   3.5668   1.4556 2.141020 2.028379 
1 1 1   18   16   59 o   8.5517   0.5650   0.7797   0.0960   0.8843   0.1371   0.6789   0.1346   9.1471   0.7494   7.9562   0.8458 1.190892 1.130059 
1 1 1   18   16   60 o   3.7809   0.9035   0.1580   0.0901   0.2751   0.1286   0.0447   0.1264   4.6679   1.3189   2.8939   1.2352 1.774036 1.806964 
1 1 1   18   16   61 o   4.1095   0.9043   0.2066   0.0843   0.1510   0.1166   0.2674   0.1219   3.5879   1.2815   4.6312   1.2762 -1.043380 1.808623 
1 1 1   18   16   62 o   7.5202   0.4602   0.5903   0.0689   0.5365   0.0925   0.6574   0.1033   7.1401   0.6478   7.9004   0.6539 -0.7602949 0.9204310 
1 1 1   18   16   63 o   2.7983   0.8107   0.0563   0.0726   0.0765   0.1039   0.0370   0.1014   2.9464   1.1747   2.6502   1.1175 0.2962236 1.621379 
1 1 1   18   16   64 o   4.7844   0.6476   0.2594   0.0601   0.3280   0.0854   0.1921   0.0845   5.5248   0.7725   4.0440   1.0396 1.480762 1.295207 
1 1 1   18   16   65 o   2.6824   0.7461   0.0614   0.0587   0.0546   0.0820   0.0685   0.0841   2.6153   1.0430   2.7494   1.0672 -0.1340437 1.492272 
1 1 1   18   16   66 o   3.6114   0.6605   0.1483   0.0484   0.1789   0.0710   0.1218   0.0661   3.9611   0.9143   3.2617   0.9536 0.6994398 1.321058 
1 1 1   18   16   67 o   3.3700   0.6071   0.1289   0.0413   0.1476   0.0579   0.1094   0.0590   3.6315   0.8166   3.1084   0.8985 0.5230308 1.214152 
1 1 1   18   16   68 o   5.8475   0.2194   0.3254   0.0248   0.4398   0.0419   0.2635   0.0308   6.5904   0.3182   5.1045   0.3020 1.485896 0.4387487 
1 1 1   18   17    0 o   50.781   1.2312   25.894   1.7638   25.894   1.7638   25.894   1.7638   50.781   1.7411   50.781   1.7411 0.000000 0.000000 
1 1 1   18   17    1 o   79.675   0.9935   63.490   1.5711   63.201   2.0945   63.863   2.3758   79.471   1.3178   79.878   1.4871 -0.4075623 1.986988 
1 1 1   18   17    2 o   47.639   1.2212   22.710   1.1630   23.121   1.6738   22.327   1.6172   48.054   1.7415   47.223   1.7123 0.8311081 2.442343 
1 1 1   18   17    3 o   90.544   0.9463   82.095   1.7066   82.630   2.3148   81.458   2.5258   90.870   1.2737   90.218   1.3998 0.6527710 1.892576 
1 1 1   18   17    4 o   70.902   0.9729   50.259   1.3784   49.105   1.9031   51.532   1.9993   70.048   1.3584   71.757   1.3931 -1.708328 1.945755 
1 1 1   18   17    5 o   58.706   1.1181   34.564   1.3100   33.250   1.8917   35.774   1.8159   57.630   1.6412   59.783   1.5187 -2.152493 2.236118 
1 1 1   18   17    6 o   78.110   0.9368   61.035   1.4631   60.118   2.0409   62.005   2.0987   77.507   1.3166   78.714   1.3331 -1.206772 1.873659 
1 1 1   18   17    7 o   97.223   0.9130   94.354   1.7696   97.418   2.6263   91.806   2.3949   98.663   1.3310   95.783   1.2502 2.879700 1.826025 
1 1 1   18   17    8 o  102.669   0.8798  105.475   1.8065  107.203   2.5643  103.772   2.5453  103.504   1.2388  101.834   1.2497 1.670753 1.759646 
1 1 1   18   17    9 o   31.390   1.7708   10.028   1.0939   11.025   1.4720   8.7983   1.6347   33.168   2.2191   29.612   2.7602 3.556366 3.541629 
1 1 1   18   17   10 o   20.580   2.5000   4.3124   1.0043   3.8423   1.3825   4.8376   1.4613   19.221   3.7294   21.939   3.3303 -2.718487 4.999918 
1 1 1   18   17   11 o   94.029   0.8589   88.417   1.6146   86.423   2.2454   90.551   2.3234   92.933   1.2081   95.125   1.2212 -2.192734 1.717816 
1 1 1   18   17   12 o   60.602   0.9936   36.759   1.2039   36.696   1.6805   36.826   1.7254   60.549   1.3878   60.655   1.4223 -0.1057167 1.987187 
1 1 1   18   17   13 o   77.024   0.9416   59.253   1.4374   60.298   2.1933   58.466   1.9031   77.613   1.4129   76.434   1.2450 1.179733 1.883163 
1 1 1   18   17   14 o   76.553   0.8952   58.576   1.3680   59.859   2.0052   57.458   1.8711   77.335   1.2964   75.771   1.2347 1.564224 1.790314 
1 1 1   18   17   15 o   49.166   1.0705   24.193   1.0513   24.020   1.4482   24.387   1.5286   48.981   1.4784   49.351   1.5487 -0.3699150 2.141037 
1 1 1   18   17   16 o   43.563   1.2165   19.026   1.0588   19.476   1.4758   18.548   1.5200   44.097   1.6734   43.029   1.7662 1.067505 2.433025 
1 1 1   18   17   17 o   25.412   1.8572   6.4699   0.9420   6.2701   1.2846   6.7024   1.3856   24.991   2.5701   25.833   2.6817 -0.8425026 3.714453 
1 1 1   18   17   18 o  110.129   0.9039  121.478   1.9870  122.572   2.7316  120.249   2.8955  110.660   1.2343  109.598   1.3210 1.061226 1.807853 
1 1 1   18   17   19 o   63.388   0.9253   40.163   1.1720   38.827   1.6153   41.649   1.7031   62.277   1.2968   64.499   1.3202 -2.222332 1.850614 
1 1 1   18   17   20 o   88.013   0.9652   77.564   1.6985   77.649   2.3713   77.474   2.4339   88.064   1.3464   87.961   1.3835 0.1021423 1.930481 
1 1 1   18   17   21 o   92.950   0.9310   86.499   1.7306   88.142   2.4591   84.888   2.4359   93.825   1.3105   92.076   1.3228 1.749138 1.862012 
1 1 1   18   17   22 o   70.875   0.9487   50.304   1.3447   50.221   1.9109   50.386   1.8927   70.817   1.3492   70.934   1.3342 -0.1169052 1.897453 
1 1 1   18   17   23 o  115.309   0.8915  133.196   2.0526  134.207   2.8301  132.074   2.9815  115.776   1.2222  114.843   1.2981 0.9331207 1.782930 
1 1 1   18   17   24 o   33.373   1.4644   11.191   0.9765   10.724   1.3893   11.646   1.3727   32.682   2.1255   34.064   2.0149 -1.382530 2.928776 
1 1 1   18   17   25 o   88.109   0.8072   77.732   1.4224   77.190   2.0127   78.273   2.0104   87.802   1.1462   88.417   1.1369 -0.6148453 1.614378 
1 1 1   18   17   26 o   30.027   1.4102   9.0532   0.8455   9.0619   1.2320   9.0454   1.1624   30.037   2.0508   30.016   1.9362 0.2013206E-01 2.820424 
1 1 1   18   17   27 o   55.872   0.7987   31.275   0.8917   31.597   1.2381   30.928   1.2854   56.173   1.1020   55.572   1.1565 0.6012306 1.597490 
1 1 1   18   17   28 o   7.7408   2.3516  -0.0535   0.6533   0.0233   0.8768  -0.1493   0.9794   7.6981   3.2682   7.7836   3.3820 -0.8543968E-01 4.703106 
1 1 1   18   17   29 o   53.798   0.7703   28.993   0.8263   29.071   1.1266   28.903   1.2157   53.879   1.0455   53.717   1.1316 0.1624756 1.540615 
1 1 1   18   17   30 o   32.064   1.0382   10.362   0.6616   10.846   0.9002   9.7944   0.9757   32.888   1.3686   31.240   1.5615 1.647182 2.076394 
1 1 1   18   17   31 o   50.837   0.7324   25.857   0.7429   25.435   1.0132   26.348   1.0926   50.392   1.0053   51.283   1.0653 -0.8906860 1.464769 
1 1 1   18   17   32 o   18.752   1.5140   3.5248   0.5652   3.3543   0.7568   3.7397   0.8497   18.247   2.0739   19.257   2.2063 -1.010422 3.027973 
1 1 1   18   17   33 o   15.718   1.7222   2.5582   0.5218   2.7251   0.7003   2.3499   0.7823   16.437   2.1304   15.000   2.7066 1.436803 3.444486 
1 1 1   18   17   34 o   86.207   0.6282   74.443   1.0825   74.535   1.5570   74.357   1.5059   86.256   0.9026   86.157   0.8739 0.9825897E-01 1.256341 
1 1 1   18   17   35 o   13.230   1.8636   1.8882   0.4770   2.3646   0.6464   1.3188   0.7067   15.290   2.1138   11.171   3.0698 4.118817 3.727180 
1 1 1   18   17   36 o   7.1315   2.0070   0.2820   0.4284   0.3259   0.5724   0.2260   0.6461   7.1271   2.7808   7.1358   2.8947 -0.8694172E-02 4.013953 
1 1 1   18   17   37 o   28.201   0.7814   8.0336   0.4349   8.3254   0.5764   7.6480   0.6626   28.809   1.0003   27.593   1.2007 1.215778 1.562787 
1 1 1   18   17   38 o   21.517   0.9497   4.5757   0.4007   4.2608   0.5113   5.0773   0.6453   20.585   1.2418   22.450   1.4373 -1.864841 1.899451 
1 1 1   18   17   39 o   11.115   1.6722   1.2953   0.3573   1.1944   0.4683   1.4358   0.5525   10.612   2.2724   11.619   2.4538 -1.007408 3.344365 
1 1 1   18   17   40 o   34.923   0.6899   12.317   0.4692   11.974   0.7492   12.538   0.6018   34.501   1.0858   35.345   0.8514 -0.8440170 1.379776 
1 1 1   18   17   41 o   12.240   1.2803   1.5172   0.3108   1.4585   0.4104   1.5961   0.4759   11.976   1.7133   12.504   1.9030 -0.5278893 2.560583 
1 1 1   18   17   42 o   22.631   0.6807   5.2299   0.3010   5.5703   0.3941   4.7534   0.4663   23.545   0.8370   21.717   1.0736 1.828444 1.361313 
1 1 1   18   17   43 f   30.714   0.5983   9.3624   0.3238   9.2266   0.3761   9.7513   0.6365   30.329   0.6201   31.099   1.0233 -0.7695503 1.196537 
1 1 1   18   17   44 o   17.454   0.7694   3.1325   0.2585   3.2984   0.3292   2.8659   0.4173   18.095   0.9097   16.813   1.2410 1.281298 1.538742 
1 1 1   18   17   45 o   18.846   0.6709   3.6260   0.2479   3.8194   0.3254   3.3588   0.3825   19.471   0.8356   18.221   1.0498 1.250702 1.341715 
1 1 1   18   17   46 o   6.3844   1.4326   0.4334   0.2146   0.5639   0.2735   0.2241   0.3464   7.2135   1.8777   5.5552   2.1641 1.658351 2.865129 
1 1 1   18   17   47 o   21.849   0.4870   4.7499   0.2028   4.6244   0.2498   4.9926   0.3474   21.452   0.5822   22.246   0.7807 -0.7943459 0.9739326 
1 1 1   18   17   48 o   5.0305   1.3653   0.1954   0.1888   0.1816   0.2397   0.2178   0.3063   4.7740   1.8149   5.2869   2.0402 -0.5128250 2.730618 
1 1 1   18   17   49 o   5.3003   1.3018   0.2799   0.1683   0.3124   0.2180   0.2318   0.2651   5.4579   1.7588   5.1427   1.9197 0.3152475 2.603616 
1 1 1   18   17   50 o   14.970   0.5550   2.2906   0.1603   2.3410   0.2029   2.2070   0.2613   15.220   0.6666   14.719   0.8876 0.5012817 1.110008 
1 1 1   18   17   51 o   9.5679   0.9190   1.0089   0.1632   1.1675   0.2146   0.7911   0.2514   10.644   1.0081   8.4915   1.5369 2.152802 1.838043 
1 1 1   18   17   52 o   5.9203   1.3466   0.3677   0.1891   0.5856   0.2861   0.1986   0.2520   7.0634   1.9582   4.7772   1.8491 2.286223 2.693293 
1 1 1   18   17   53 o   4.9509   1.1414   0.2714   0.1301   0.2923   0.1816   0.2494   0.1863   5.1017   1.6010   4.8001   1.6273 0.3015924 2.282863 
1 1 1   18   17   54 o   3.5445   1.0293   0.0699   0.1170   0.0437   0.1598   0.1002   0.1718   3.3461   1.4065   3.7429   1.5033 -0.3967988 2.058696 
1 1 1   18   17   55 o   23.980   0.1790   5.7712   0.0859   5.8242   0.1227   5.7204   0.1202   24.088   0.2546   23.873   0.2517 0.2146835 0.3580619 
1 1 1   18   17   56 o   14.825   0.2740   2.1261   0.0710   2.0328   0.0816   2.4166   0.1441   14.218   0.2871   15.433   0.4667 -1.214364 0.5479667 
1 1 1   18   17   57 o   3.6350   0.9152   0.1289   0.0877   0.0554   0.1202   0.2128   0.1284   3.0080   1.2389   4.2621   1.3473 -1.254168 1.830331 
1 1 1   18   17   58 o   2.5995   0.8510  -0.0768   0.1057  -0.1141   0.1467  -0.0366   0.1523   2.4348   1.1474   2.7641   1.2570 -0.3292105 1.701951 
1 1 1   18   17   59 o   4.8422   0.9254   0.2951   0.0940   0.2205   0.1319   0.3722   0.1340   4.1717   1.3694   5.5127   1.2451 -1.340960 1.850813 
1 1 1   18   17   60 f   2.6362   0.8253  -0.0159   0.0889  -0.0868   0.1226   0.0628   0.1291   2.2555   1.0590   3.0170   1.2662 -0.7614706 1.650653 
1 1 1   18   17   61 o   2.9386   0.8319   0.0711   0.0757   0.1064   0.1054   0.0334   0.1087   3.1875   1.2056   2.6897   1.1467 0.4977498 1.663854 
1 1 1   18   17   62 o   3.3053   0.8094   0.1168   0.0702   0.0445   0.1008   0.1848   0.0978   2.6957   1.1243   3.9148   1.1646 -1.219110 1.618731 
1 1 1   18   17   63 o   3.0576   0.7643   0.0987   0.0596   0.0649   0.0828   0.1351   0.0858   2.7083   1.0573   3.4069   1.1038 -0.6985543 1.528531 
1 1 1   18   17   64 o   7.7232   0.2870   0.6091   0.0443   0.5945   0.0633   0.6231   0.0621   7.6289   0.4147   7.8175   0.3969 -0.1886115 0.5739861 
1 1 1   18   17   65 o   2.5110   0.6745   0.0457   0.0513  -0.0148   0.0747   0.0996   0.0705   2.0273   0.9040   2.9948   1.0013 -0.9675581 1.348990 
1 1 1   18   17   66 o   2.1737   0.6392   0.0202   0.0461   0.0395   0.0679   0.0038   0.0627   2.3560   0.9457   1.9914   0.8603 0.3645785 1.278488 
1 1 1   18   17   67 o   1.8476   0.5775  -0.0135   0.0432   0.0139   0.0571  -0.0503   0.0661   1.9972   0.8402   1.6979   0.7924 0.2993438 1.154921 
1 1 1   18   18    0 o   65.376   0.9608   42.815   1.7749   42.815   1.7749   42.815   1.7749   65.376   1.3588   65.376   1.3588 0.000000 0.000000 
1 1 1   18   18    1 o   36.446   1.5020   13.330   1.0905   13.531   1.4847   13.094   1.6072   36.749   2.0200   36.143   2.2234 0.6061211 3.003953 
1 1 1   18   18    2 o   78.033   0.9284   61.104   1.4449   64.196   2.0061   57.772   2.0828   80.092   1.2524   75.974   1.3707 4.118858 1.856707 
1 1 1   18   18    3 o   47.386   1.1624   22.478   1.1015   21.997   1.5456   22.975   1.5702   46.871   1.6488   47.901   1.6390 -1.030262 2.324862 
1 1 1   18   18    4 o   69.630   0.9321   48.530   1.2979   49.171   1.8311   47.883   1.8400   70.093   1.3062   69.167   1.3301 0.9254684 1.864219 
1 1 1   18   18    5 o   57.286   1.0175   32.855   1.1656   33.524   1.6470   32.183   1.6498   57.871   1.4230   56.700   1.4549 1.170860 2.035083 
1 1 1   18   18    6 o   59.610   0.9926   35.590   1.1826   36.370   1.6554   34.778   1.6900   60.279   1.3731   58.942   1.4336 1.336800 1.985115 
1 1 1   18   18    7 o  103.366   0.9219  106.989   1.9045  108.383   2.6524  105.505   2.7363  104.064   1.2744  102.669   1.3326 1.394783 1.843870 
1 1 1   18   18    8 o  129.883   0.9251  168.717   2.3896  167.627   3.2092  170.074   3.5800  129.418   1.2399  130.348   1.3732 -0.9292603 1.850147 
1 1 1   18   18    9 o   48.670   1.0829   23.632   1.0521   21.947   1.4404   25.559   1.5404   46.817   1.5384   50.524   1.5244 -3.706913 2.165735 
1 1 1   18   18   10 o   15.581   2.8741   2.5532   0.9129   2.9762   1.2629   2.0904   1.3211   16.851   3.8327   14.311   4.2841 2.540023 5.748298 
1 1 1   18   18   11 o  106.441   0.8743  113.395   1.8610  115.201   2.6389  111.607   2.6250  107.285   1.2298  105.597   1.2429 1.687752 1.748523 
1 1 1   18   18   12 o   88.675   0.8864   78.718   1.5717   78.058   2.2424   79.355   2.2036   88.308   1.2696   89.041   1.2374 -0.7328949 1.772874 
1 1 1   18   18   13 o  139.994   1.0112  196.229   2.8312  194.725   4.0012  197.737   4.0066  139.456   1.4346  140.531   1.4255 -1.075668 2.022411 
1 1 1   18   18   14 o   38.461   1.3909   14.814   1.0687   15.810   1.5356   13.879   1.4883   39.715   1.9333   37.208   2.0001 2.506908 2.781737 
1 1 1   18   18   15 o   55.069   1.0877   30.301   1.1899   29.778   1.5868   30.973   1.7987   54.532   1.4549   55.606   1.6173 -1.074314 2.175440 
1 1 1   18   18   16 o   96.745   0.9313   93.627   1.7995   92.254   2.4741   95.170   2.6221   95.994   1.2887   97.495   1.3447 -1.500519 1.862538 
1 1 1   18   18   17 o  121.582   0.9743  147.893   2.3665  150.658   3.4411  145.411   3.2598  122.657   1.4028  120.508   1.3525 2.149025 1.948594 
1 1 1   18   18   18 o   60.162   1.0622   36.220   1.2534   36.075   1.6197   36.437   1.9790   60.021   1.3493   60.302   1.6409 -0.2806282 2.124395 
1 1 1   18   18   19 o   45.676   1.1153   20.911   1.0161   21.006   1.3884   20.802   1.4909   45.791   1.5161   45.561   1.6362 0.2301140 2.230608 
1 1 1   18   18   20 o   54.042   0.8829   29.224   0.9538   28.636   1.3249   29.858   1.3742   53.477   1.2387   54.606   1.2583 -1.128334 1.765731 
1 1 1   18   18   21 o   69.710   0.7957   48.668   1.1089   49.605   1.5570   47.704   1.5796   70.392   1.1060   69.027   1.1442 1.364952 1.591354 
1 1 1   18   18   22 f   81.259   0.7607   66.050   1.2356   64.578   1.7124   67.649   1.7846   80.316   1.0660   82.202   1.0855 -1.885773 1.521406 
1 1 1   18   18   23 o  107.400   0.8195  115.474   1.7600  117.194   2.5191  113.834   2.4599  108.180   1.1643  106.619   1.1536 1.561111 1.639033 
1 1 1   18   18   24 o   32.259   1.2220   10.373   0.7856   9.3052   1.0664   11.641   1.1617   30.453   1.7509   34.064   1.7052 -3.611458 2.444061 
1 1 1   18   18   25 o   25.433   1.4784   6.5078   0.7512   6.7340   1.0518   6.2724   1.0732   25.888   2.0315   24.978   2.1484 0.9099922 2.956770 
1 1 1   18   18   26 o   82.347   0.7771   67.904   1.2787   68.092   1.8506   67.731   1.7688   82.454   1.1222   82.240   1.0754 0.2135849 1.554277 
1 1 1   18   18   27 o   46.614   0.9054   21.756   0.8434   23.075   1.2116   20.517   1.1747   47.984   1.2625   45.244   1.2982 2.740452 1.810868 
1 1 1   18   18   28 o   50.226   0.8180   25.282   0.8215   25.488   1.1512   25.069   1.1726   50.435   1.1413   50.017   1.1723 0.4185295 1.636079 
1 1 1   18   18   29 o   40.973   0.9331   16.808   0.7601   16.581   1.0178   17.094   1.1429   40.667   1.2514   41.279   1.3844 -0.6122780 1.866156 
1 1 1   18   18   30 o   41.009   0.8567   16.862   0.7025   16.785   1.0027   16.936   0.9844   40.916   1.2253   41.101   1.1975 -0.1857491 1.713321 
1 1 1   18   18   31 o   99.080   0.6540   98.328   1.2960   99.615   1.8387   97.057   1.8269   99.725   0.9219   98.435   0.9280 1.289902 1.308079 
1 1 1   18   18   32 o   14.147   1.8524   2.0841   0.5024   1.9831   0.6748   2.2097   0.7524   13.770   2.5462   14.524   2.6913 -0.7538118 3.704878 
1 1 1   18   18   33 o   71.381   0.5852   51.057   0.8350   51.596   1.1679   50.493   1.1945   71.769   0.8136   70.993   0.8413 0.7758484 1.170331 
1 1 1   18   18   34 f   22.444   1.0277   5.0347   0.4597   4.6800   0.6187   5.4717   0.6867   21.570   1.4343   23.319   1.4724 -1.749439 2.055469 
1 1 1   18   18   35 o   21.259   1.0730   4.5587   0.4553   4.6992   0.6309   4.4060   0.6578   21.607   1.4600   20.911   1.5728 0.6958103 2.146033 
1 1 1   18   18   36 o   47.277   0.5556   22.341   0.5232   21.788   0.7050   23.019   0.7807   46.631   0.7559   47.923   0.8145 -1.292210 1.111232 
1 1 1   18   18   37 o   27.488   0.7283   7.6286   0.3959   7.8744   0.5270   7.3102   0.5998   28.009   0.9407   26.967   1.1122 1.042196 1.456673 
1 1 1   18   18   38 o   17.904   1.0082   3.2703   0.3545   3.4358   0.4667   3.0446   0.5450   18.464   1.2639   17.344   1.5711 1.119665 2.016365 
1 1 1   18   18   39 o   17.785   1.0892   3.1626   0.3839   3.5118   0.5935   2.9113   0.5035   18.610   1.5944   16.960   1.4843 1.649954 2.178366 
1 1 1   18   18   40 o   7.5237   1.7402   0.5728   0.3002   0.5979   0.3959   0.5388   0.4605   7.5924   2.3599   7.4551   2.5581 0.1373324 3.480378 
1 1 1   18   18   41 o   14.166   1.0011   2.0301   0.2801   1.9929   0.3670   2.0819   0.4336   14.027   1.3083   14.306   1.5156 -0.2788277 2.002184 
1 1 1   18   18   42 o   21.241   0.7017   4.4917   0.2861   4.3499   0.3550   4.7545   0.4832   20.792   0.8537   21.691   1.1139 -0.8986950 1.403404 
1 1 1   18   18   43 o   30.058   0.4636   9.1268   0.2743   9.3997   0.3604   8.7514   0.4227   30.607   0.5888   29.509   0.7162 1.098335 0.9271765 
1 1 1   18   18   44 o   15.421   0.7748   2.3619   0.2298   2.2380   0.2849   2.5927   0.3890   14.879   0.9573   15.962   1.2185 -1.082615 1.549579 
1 1 1   18   18   45 o   11.066   0.9230   1.2454   0.1993   1.2184   0.2542   1.2886   0.3211   10.937   1.1622   11.194   1.4343 -0.2574530 1.846043 
1 1 1   18   18   46 o   6.3708   1.3603   0.3979   0.1930   0.2338   0.2505   0.6376   0.3028   5.1255   1.8738   7.6160   1.9725 -2.490578 2.720654 
1 1 1   18   18   47 o   6.8635   1.3341   0.4894   0.1845   0.3946   0.2313   0.6552   0.3059   6.0461   1.7891   7.6810   1.9794 -1.634898 2.668117 
1 1 1   18   18   48 o   6.9804   1.2290   0.5173   0.1688   0.4278   0.2161   0.6571   0.2703   6.2477   1.6892   7.7131   1.7857 -1.465413 2.458091 
1 1 1   18   18   49 o   6.7344   1.2028   0.4534   0.1607   0.2998   0.1987   0.7446   0.2735   5.2843   1.6768   8.1844   1.7250 -2.900026 2.405667 
1 1 1   18   18   50 o   4.1897   1.2017   0.1085   0.1531   0.1099   0.1935   0.1063   0.2506   4.0222   1.6030   4.3573   1.7907 -0.3350749 2.403385 
1 1 1   18   18   51 o   3.5167   1.0701   0.0098   0.1382   0.0788   0.1725  -0.1139   0.2311   3.6799   1.4947   3.3536   1.5317 0.3263223 2.140147 
1 1 1   18   18   52 o   5.9380   1.0827   0.4157   0.1322   0.5024   0.1746   0.2991   0.2025   6.7228   1.3459   5.1532   1.6963 1.569688 2.165402 
1 1 1   18   18   53 o   5.7138   1.2196   0.3894   0.1512   0.3661   0.2203   0.4101   0.2078   5.5526   1.7662   5.8750   1.6822 -0.3223920 2.439126 
1 1 1   18   18   54 o   11.695   0.5985   1.4180   0.1392   1.5167   0.2106   1.3413   0.1856   12.038   0.8746   11.353   0.8174 0.6853552 1.197082 
1 1 1   18   18   55 o   4.2526   1.0132   0.2047   0.1023   0.2185   0.1424   0.1899   0.1470   4.3632   1.4228   4.1420   1.4430 0.2212029 2.026481 
1 1 1   18   18   56 o   5.1083   0.8715   0.3056   0.0879   0.2994   0.1290   0.3111   0.1201   5.0322   1.2791   5.1844   1.1841 -0.1521449 1.743034 
1 1 1   18   18   57 o   4.9568   0.8638   0.3204   0.0944   0.1414   0.1533   0.4299   0.1199   3.6639   1.4370   6.2496   0.9590 -2.585737 1.727636 
1 1 1   18   18   58 o   4.6052   0.7710   0.2861   0.0810   0.0711   0.1361   0.4040   0.1008   3.1086   1.3021   6.1019   0.8260 -2.993317 1.541933 
1 1 1   18   18   59 o   3.8442   0.8870   0.1796   0.0785   0.1613   0.1094   0.1991   0.1128   3.6709   1.2468   4.0175   1.2620 -0.3466165 1.774013 
1 1 1   18   18   60 o   3.2141   0.8336   0.1109   0.0706   0.0905   0.0973   0.1336   0.1026   3.0167   1.1534   3.4116   1.2038 -0.3948965 1.667192 
1 1 1   18   18   61 o   5.0897   0.6308   0.2871   0.0629   0.2719   0.0863   0.3042   0.0917   4.9070   0.9136   5.2723   0.8700 -0.3652573 1.261574 
1 1 1   18   18   62 o   2.8802   0.7648   0.0800   0.0613   0.0460   0.0886   0.1113   0.0848   2.6023   1.0663   3.1581   1.0966 -0.5557995 1.529516 
1 1 1   18   18   63 o   2.3220   0.6920   0.0227   0.0550   0.0323   0.0764   0.0124   0.0792   2.3819   0.9853   2.2620   0.9719 0.1198936 1.383998 
1 1 1   18   18   64 o   5.3370   0.4591   0.3024   0.0474   0.2129   0.0656   0.4000   0.0685   4.4665   0.7340   6.2076   0.5517 -1.741161 0.9182305 
1 1 1   18   18   65 o   1.7351   0.5736  -0.0592   0.0496  -0.0336   0.0731  -0.0810   0.0674   1.8954   0.8644   1.5749   0.7542 0.3204446 1.147135 
1 1 1   18   18   66 o   1.9861   0.6038   0.0055   0.0433  -0.0049   0.0637   0.0145   0.0591   1.9423   0.8533   2.0298   0.8544 -0.8755660E-01 1.207515 
1 1 1   18   19    0 o   77.134   0.9772   59.587   2.1304   59.587   2.1304   59.587   2.1304   77.134   1.3820   77.134   1.3820 0.000000 0.000000 
1 1 1   18   19    1 o   24.391   2.0495   5.9638   0.9923   7.0235   1.4448   5.0177   1.3653   26.443   2.7320   22.338   3.0560 4.105001 4.099092 
1 1 1   18   19    2 o   42.900   1.3669   18.698   1.1479   19.880   1.5067   17.064   1.7721   44.549   1.6911   41.252   2.1479 3.296726 2.733742 
1 1 1   18   19    3 f   62.089   0.9728   38.598   1.2079   38.026   1.7110   39.166   1.7055   61.630   1.3882   62.548   1.3633 -0.9180832 1.945679 
1 1 1   18   19    4 o  136.398   0.9666  186.451   2.6286  183.656   3.8584  188.871   3.5908  135.437   1.4244  137.359   1.3071 -1.922684 1.933268 
1 1 1   18   19    5 o   34.486   1.4340   11.904   0.9876   11.003   1.3696   12.880   1.4253   33.127   2.0672   35.845   1.9882 -2.717625 2.868091 
1 1 1   18   19    6 o  119.082   0.8783  141.938   2.0918  142.557   2.9679  141.328   2.9487  119.340   1.2435  118.825   1.2408 0.5150604 1.756621 
1 1 1   18   19    7 o   55.809   1.0364   31.163   1.1561   30.479   1.6026   31.906   1.6695   55.171   1.4524   56.447   1.4788 -1.276085 2.072721 
1 1 1   18   19    8 o  104.254   0.8791  108.773   1.8324  109.632   2.6326  107.966   2.5519  104.652   1.2578  103.856   1.2286 0.7956009 1.758259 
1 1 1   18   19    9 o  139.956   0.9818  196.062   2.7459  194.688   3.7997  197.564   3.9725  139.446   1.3624  140.466   1.4140 -1.019913 1.963606 
1 1 1   18   19   10 o  102.618   0.9142  105.340   1.8749  107.522   2.7127  103.343   2.5944  103.633   1.3088  101.602   1.2767 2.031235 1.828363 
1 1 1   18   19   11 o   47.989   1.1871   22.997   1.1306   22.481   1.5005   23.675   1.7195   47.373   1.5837   48.604   1.7689 -1.230942 2.374271 
1 1 1   18   19   12 o   99.289   0.9580   98.715   1.9021   98.548   2.7134   98.877   2.6671   99.205   1.3675   99.373   1.3420 -0.1675339 1.916000 
1 1 1   18   19   13 o   54.178   1.0793   29.488   1.1632   30.322   1.5788   28.498   1.7204   55.023   1.4346   53.332   1.6129 1.691715 2.158613 
1 1 1   18   19   14 o   49.422   1.1312   24.499   1.1167   25.092   1.5524   23.863   1.6074   50.045   1.5510   48.799   1.6469 1.246056 2.262316 
1 1 1   18   19   15 o   22.500   2.0762   5.0416   0.9291   4.5308   1.2387   5.6985   1.4048   21.213   2.9197   23.788   2.9527 -2.575064 4.152484 
1 1 1   18   19   16 o   46.822   1.0430   21.927   0.9744   21.463   1.3275   22.470   1.4348   46.288   1.4339   47.357   1.5149 -1.069111 2.085901 
1 1 1   18   19   17 o   85.635   0.7842   73.383   1.3428   72.035   1.8739   74.806   1.9252   84.827   1.1045   86.443   1.1135 -1.615387 1.568436 
1 1 1   18   19   18 o   22.201   1.9237   5.2113   0.8112   6.1809   1.0658   3.8762   1.2508   24.807   2.1482   19.594   3.1917 5.213200 3.847321 
1 1 1   18   19   19 o   44.901   0.9527   20.118   0.8536   19.054   1.1601   21.375   1.2605   43.612   1.3300   46.190   1.3645 -2.577774 1.905450 
1 1 1   18   19   20 o   51.112   0.8733   26.158   0.8920   25.985   1.2335   26.348   1.2913   50.936   1.2108   51.288   1.2589 -0.3515396 1.746687 
1 1 1   18   19   21 o   60.577   0.7632   36.745   0.9239   36.797   1.2809   36.688   1.3339   60.623   1.0564   60.530   1.1018 0.9317017E-01 1.526460 
1 1 1   18   19   22 o   13.065   2.3761   1.8097   0.6695   2.6746   0.9218   0.8442   0.9740   16.018   2.9885   10.113   3.6948 5.904994 4.752161 
1 1 1   18   19   23 o   51.723   0.7848   26.768   0.8106   26.358   1.1133   27.232   1.1828   51.303   1.0850   52.143   1.1342 -0.8403816 1.569560 
1 1 1   18   19   24 o   95.092   0.6948   90.547   1.3214   91.479   1.8665   89.611   1.8710   95.584   0.9764   94.601   0.9889 0.9822083 1.389673 
1 1 1   18   19   25 o   34.087   1.0780   11.704   0.7314   11.101   1.0711   12.230   1.0010   33.254   1.6105   34.919   1.4334 -1.664314 2.155968 
1 1 1   18   19   26 o   96.099   0.6786   92.483   1.3042   93.294   1.8504   91.683   1.8384   96.517   0.9586   95.680   0.9607 0.8372955 1.357169 
1 1 1   18   19   27 o   22.960   1.3421   5.2948   0.6157   5.0176   0.8517   5.5982   0.8911   22.331   1.9070   23.589   1.8888 -1.257915 2.684103 
1 1 1   18   19   28 o   35.663   0.9111   12.794   0.6479   13.595   0.9031   11.946   0.9300   36.820   1.2264   34.505   1.3477 2.315197 1.822155 
1 1 1   18   19   29 o   35.357   1.0862   12.594   0.7649   12.971   1.0445   12.159   1.1231   35.938   1.4532   34.776   1.6148 1.161980 2.172390 
1 1 1   18   19   30 o   55.933   0.6640   31.373   0.7391   31.584   0.9981   31.116   1.0996   56.148   0.8888   55.718   0.9868 0.4299202 1.328061 
1 1 1   18   19   31 o   38.007   0.8294   14.493   0.6300   14.362   0.8730   14.636   0.9102   37.830   1.1538   38.185   1.1919 -0.3543320 1.658832 
1 1 1   18   19   32 o   28.416   0.9808   8.0984   0.5567   7.6571   0.7648   8.5958   0.8119   27.594   1.3857   29.237   1.3885 -1.642242 1.961655 
1 1 1   18   19   33 o   29.239   0.8858   8.5847   0.5176   8.7358   0.7494   8.4469   0.7157   29.482   1.2709   28.995   1.2342 0.4875278 1.771568 
1 1 1   18   19   34 o   7.5140   1.9840   0.4455   0.4042   0.5646   0.5437   0.2982   0.6045   7.8702   2.7717   7.1578   2.8395 0.7124124 3.968012 
1 1 1   18   19   35 o   32.863   0.6737   10.863   0.4413   11.131   0.6039   10.555   0.6464   33.306   0.9065   32.421   0.9969 0.8853912 1.347431 
1 1 1   18   19   36 o   25.311   0.7736   6.4483   0.3900   6.4945   0.5295   6.3935   0.5767   25.417   1.0415   25.205   1.1440 0.2121391 1.547119 
1 1 1   18   19   37 o   6.2982   1.7721   0.2302   0.3336   0.2653   0.4419   0.1837   0.5086   6.2828   2.4450   6.3137   2.5657 -0.3088665E-01 3.544130 
1 1 1   18   19   38 o   27.122   0.6363   7.4074   0.3415   7.4896   0.4525   7.2987   0.5204   27.308   0.8285   26.937   0.9659 0.3710861 1.272558 
1 1 1   18   19   39 o   44.494   0.5101   19.874   0.4537   20.566   0.6439   19.191   0.6395   45.265   0.7113   43.722   0.7313 1.543045 1.020145 
1 1 1   18   19   40 o   25.368   0.6041   6.4892   0.3049   6.6389   0.4136   6.3111   0.4513   25.697   0.8048   25.038   0.9013 0.6592331 1.208278 
1 1 1   18   19   41 o   21.804   0.7304   4.7402   0.3163   5.3573   0.4829   4.2763   0.4186   23.028   1.0484   20.580   1.0171 2.448013 1.460720 
1 1 1   18   19   42 o   4.7527   1.4212   0.0150   0.2417   0.1731   0.3089  -0.2347   0.3881   5.1627   2.0354   4.3427   1.9841 0.8199716 2.842464 
1 1 1   18   19   43 o   13.311   0.8858   1.8583   0.2269   2.0376   0.2932   1.5912   0.3580   14.175   1.0344   12.446   1.4382 1.728937 1.771541 
1 1 1   18   19   44 o   17.942   0.6288   3.2866   0.2147   3.3584   0.2672   3.1557   0.3606   18.254   0.7320   17.630   1.0227 0.6247063 1.257672 
1 1 1   18   19   45 o   11.154   0.9261   1.3319   0.1963   1.4987   0.2525   1.0774   0.3119   12.130   1.0408   10.178   1.5322 1.952376 1.852280 
1 1 1   18   19   46 o   5.6698   1.3750   0.2786   0.1837   0.1680   0.2254   0.4975   0.3171   4.6025   1.7568   6.7371   2.1157 -2.134583 2.750009 
1 1 1   18   19   47 o   13.677   0.6303   1.8919   0.1651   1.8600   0.2050   1.9509   0.2785   13.549   0.7565   13.806   1.0085 -0.2571106 1.260691 
1 1 1   18   19   48 o   5.5235   1.2804   0.3253   0.1581   0.3159   0.1955   0.3429   0.2687   5.3749   1.6561   5.6720   1.9533 -0.2971230 2.560893 
1 1 1   18   19   49 o   10.044   0.7403   1.0428   0.1408   1.0355   0.1733   1.0571   0.2416   10.050   0.8623   10.038   1.2035 0.1237392E-01 1.480506 
1 1 1   18   19   50 o   8.3970   0.9009   0.7555   0.1365   0.7482   0.1652   0.7713   0.2425   8.4887   0.9732   8.3052   1.5163 0.1835270 1.801783 
1 1 1   18   19   51 o   6.9530   0.9655   0.5543   0.1251   0.6038   0.1566   0.4674   0.2077   7.5784   1.0335   6.3276   1.6312 1.250721 1.931022 
1 1 1   18   19   52 o   3.0138   0.9628  -0.0551   0.1233  -0.0333   0.1600  -0.0871   0.1933   2.9671   1.3231   3.0605   1.3992 -0.9339690E-01 1.925669 
1 1 1   18   19   53 o   3.1065   1.0016  -0.0880   0.1340  -0.1519   0.1703   0.0160   0.2174   2.6223   1.2358   3.5906   1.5766 -0.9683571 2.003201 
1 1 1   18   19   54 o   4.3895   1.0227   0.2217   0.1108   0.3077   0.1486   0.1139   0.1663   5.0880   1.4115   3.6910   1.4804 1.397058 2.045459 
1 1 1   18   19   55 o   4.9417   1.1085   0.3124   0.1241   0.2739   0.1887   0.3417   0.1647   4.6638   1.6340   5.2197   1.4986 -0.5558352 2.217101 
1 1 1   18   19   56 f   2.3731   0.7689  -0.0549   0.0842  -0.0076   0.1185  -0.1032   0.1198   2.5665   1.1416   2.1798   1.0303 0.3867266 1.537784 
1 1 1   18   19   57 f   3.6430   0.9536   0.1540   0.0913   0.1586   0.1433   0.1509   0.1185   3.6954   1.4037   3.5905   1.2911 0.1048787 1.907171 
1 1 1   18   19   58 o   2.3821   0.7513  -0.0134   0.0735  -0.0481   0.1103   0.0144   0.0987   2.2813   1.0487   2.4828   1.0761 -0.2014630 1.502558 
1 1 1   18   19   59 o   3.0942   0.7907   0.1011   0.0618   0.1177   0.0988   0.0904   0.0792   3.2605   1.1782   2.9280   1.0549 0.3325372 1.581434 
1 1 1   18   19   60 o   3.1128   0.8357   0.0979   0.0707   0.0890   0.0914   0.1113   0.1115   2.9744   1.1237   3.2512   1.2373 -0.2768388 1.671353 
1 1 1   18   19   61 o   3.5061   0.8268   0.1431   0.0683   0.1200   0.0944   0.1686   0.0991   3.2677   1.1543   3.7445   1.1840 -0.4767609 1.653504 
1 1 1   18   19   62 o   2.4900   0.7178   0.0230   0.0603   0.0911   0.0875  -0.0388   0.0833   2.9742   1.1042   2.0058   0.9175 0.9683714 1.435683 
1 1 1   18   19   63 o   2.4862   0.7128   0.0384   0.0572  -0.0041   0.0855   0.0729   0.0769   2.2294   0.9833   2.7429   1.0321 -0.5134902 1.425583 
1 1 1   18   19   64 o   2.2635   0.6851   0.0139   0.0553   0.0206   0.0797   0.0077   0.0767   2.3267   0.9864   2.2004   0.9510 0.1263208 1.370180 
1 1 1   18   19   65 o   2.8783   0.6676   0.0915   0.0457   0.0621   0.0687   0.1148   0.0611   2.5803   0.9745   3.1764   0.9128 -0.5960948 1.335203 
1 1 1   18   20    0 o   62.975   0.9547   39.740   1.6989   39.740   1.6989   39.740   1.6989   62.975   1.3502   62.975   1.3502 0.000000 0.000000 
1 1 1   18   20    1 o   72.725   0.9622   53.021   1.3947   53.751   1.9028   52.173   2.0504   73.271   1.2985   72.179   1.4203 1.091827 1.924428 
1 1 1   18   20    2 o   15.261   2.9332   2.4372   0.9264   2.8194   1.2991   2.0418   1.3213   16.372   3.9967   14.151   4.2942 2.221351 5.866347 
1 1 1   18   20    3 o   29.858   1.6665   8.9460   0.9927   9.0244   1.4587   8.8783   1.3549   29.976   2.4331   29.740   2.2779 0.2357578 3.333022 
1 1 1   18   20    4 o  113.803   0.9328  129.682   2.1229  129.108   3.0109  130.249   2.9937  113.552   1.3258  114.054   1.3124 -0.5022964 1.865503 
1 1 1   18   20    5 o   77.704   0.9063   60.451   1.4085   59.893   1.9862   61.015   1.9977   77.343   1.2840   78.065   1.2795 -0.7218170 1.812692 
1 1 1   18   20    6 o   82.416   0.9687   67.982   1.5960   66.782   2.2184   69.271   2.2978   81.663   1.3583   83.169   1.3814 -1.505852 1.937319 
1 1 1   18   20    7 o   26.276   2.0486   6.8946   1.0630   6.6237   1.3852   7.2826   1.6578   25.664   2.6988   26.888   3.0828 -1.223181 4.097210 
1 1 1   18   20    8 o   44.009   1.3973   19.710   1.2093   21.459   1.6179   17.496   1.8204   46.268   1.7484   41.750   2.1801 4.517933 2.794586 
1 1 1   18   20    9 o   53.774   1.2995   28.948   1.3911   28.523   1.8728   29.473   2.0777   53.340   1.7555   54.208   1.9164 -0.8681602 2.598948 
1 1 1   18   20   10 o   13.393   3.0985   1.7294   0.9492   1.5296   1.2559   1.9956   1.4497   12.635   4.2248   14.151   4.5336 -1.516011 6.197027 
1 1 1   18   20   11 o   47.025   1.0462   22.201   0.9804   22.770   1.3411   21.549   1.4369   47.677   1.4065   46.373   1.5493 1.303814 2.092462 
1 1 1   18   20   12 o   10.600   2.6742   0.5680   0.7982  -0.4177   1.0572   1.8750   1.2174   7.6480   3.4059   13.552   4.1238 -5.904024 5.348458 
1 1 1   18   20   13 o   76.974   0.7955   59.291   1.2236   58.645   1.6922   59.999   1.7713   76.537   1.1055   77.412   1.1441 -0.8753357 1.590913 
1 1 1   18   20   14 o   47.701   0.9711   22.802   0.9262   23.184   1.3009   22.411   1.3189   48.107   1.3521   47.295   1.3943 0.8115997 1.942255 
1 1 1   18   20   15 o   9.2774   2.6040   0.3114   0.7439  -0.2105   1.0007   0.9562   1.1123   7.7680   3.3968   10.787   3.9478 -3.018779 5.207960 
1 1 1   18   20   16 o   42.035   1.0013   17.709   0.8399   17.732   1.1504   17.683   1.2292   42.067   1.3674   42.003   1.4632 0.6428528E-01 2.002670 
1 1 1   18   20   17 o   26.950   1.3791   7.2952   0.7403   7.3087   1.0034   7.2790   1.0967   26.983   1.8593   26.918   2.0372 0.6524467E-01 2.758121 
1 1 1   18   20   18 o   62.609   0.7991   39.167   0.9932   38.551   1.3210   39.968   1.5061   62.049   1.0645   63.168   1.1922 -1.119076 1.598265 
1 1 1   18   20   19 o   38.060   1.0163   14.505   0.7722   14.253   1.0571   14.793   1.1308   37.708   1.4017   38.412   1.4719 -0.7038231 2.032524 
1 1 1   18   20   20 o   36.572   1.0248   13.442   0.7469   13.844   1.0235   12.984   1.0925   37.162   1.3771   35.981   1.5181 1.181286 2.049671 
1 1 1   18   20   21 o   67.780   0.7244   46.024   0.9816   46.766   1.3764   45.256   1.4001   68.338   1.0071   67.222   1.0414 1.115967 1.448704 
1 1 1   18   20   22 o   73.125   0.7083   53.531   1.0347   53.094   1.4265   54.015   1.5030   72.813   0.9796   73.437   1.0233 -0.6236496 1.416605 
1 1 1   18   20   23 f   49.006   0.7864   23.977   0.7686   22.974   1.0409   25.179   1.1398   47.886   1.0869   50.126   1.1369 -2.240055 1.572857 
1 1 1   18   20   24 o   26.451   1.2030   7.0260   0.6336   6.9799   0.8554   7.0820   0.9430   26.360   1.6224   26.541   1.7766 -0.1803379 2.405942 
1 1 1   18   20   25 o   58.885   0.7235   34.739   0.8517   34.805   1.2225   34.676   1.1874   58.939   1.0371   58.832   1.0092 0.1068077 1.447019 
1 1 1   18   20   26 o   44.365   0.7783   19.771   0.6889   20.499   0.9534   18.975   0.9966   45.227   1.0541   43.504   1.1454 1.722736 1.556592 
1 1 1   18   20   27 o   21.999   1.2568   4.8905   0.5491   5.0322   0.7408   4.7178   0.8181   22.364   1.6562   21.634   1.8908 0.7298698 2.513528 
1 1 1   18   20   28 o   8.9834   2.2348   0.6684   0.5090   0.3455   0.6807   1.0780   0.7666   7.6444   3.0191   10.322   3.2957 -2.678129 4.469569 
1 1 1   18   20   29 o   29.701   0.9214   8.9056   0.5433   9.2756   0.7351   8.4599   0.8067   30.394   1.2092   29.008   1.3905 1.386044 1.842766 
1 1 1   18   20   30 o   31.988   0.8775   10.293   0.5590   10.435   0.7598   10.124   0.8255   32.237   1.1784   31.739   1.3004 0.4978275 1.754959 
1 1 1   18   20   31 o   10.449   2.1380   1.1306   0.4731   0.9383   0.6374   1.3666   0.7059   9.5702   2.9986   11.327   3.0484 -1.757035 4.276078 
1 1 1   18   20   32 o   31.166   0.8161   9.7952   0.5060   10.159   0.6892   9.3700   0.7453   31.804   1.0835   30.527   1.2207 1.277292 1.632228 
1 1 1   18   20   33 o   45.732   0.6248   21.043   0.5622   21.315   0.7345   20.659   0.8735   46.104   0.7966   45.361   0.9629 0.7432976 1.249652 
1 1 1   18   20   34 o   23.746   0.9842   5.7124   0.4656   6.0123   0.6430   5.3816   0.6752   24.416   1.3167   23.077   1.4630 1.339100 1.968317 
1 1 1   18   20   35 o   33.709   0.7055   11.421   0.4734   11.381   0.6385   11.469   0.7053   33.653   0.9487   33.765   1.0445 -0.1119537 1.411019 
1 1 1   18   20   36 o   47.136   0.6112   22.321   0.5760   22.424   0.8230   22.222   0.8065   47.241   0.8711   47.031   0.8574 0.2097778 1.222306 
1 1 1   18   20   37 o   16.440   0.9859   2.7833   0.3183   3.0389   0.4252   2.4576   0.4800   17.338   1.2262   15.542   1.5441 1.795359 1.971751 
1 1 1   18   20   38 o   21.175   0.8460   4.5110   0.3534   4.6870   0.5515   4.3884   0.4603   21.505   1.2822   20.845   1.1042 0.6605873 1.692089 
1 1 1   18   20   39 o   37.380   0.4732   14.058   0.3508   14.261   0.4691   13.801   0.5285   37.697   0.6222   37.063   0.7130 0.6339111 0.9463032 
1 1 1   18   20   40 o   23.829   0.5833   5.7884   0.2728   6.1384   0.3597   5.3146   0.4185   24.706   0.7279   22.951   0.9116 1.754354 1.166615 
1 1 1   18   20   41 o   20.734   0.6677   4.2363   0.2599   4.0371   0.3139   4.6713   0.4638   20.014   0.7841   21.454   1.0810 -1.439857 1.335407 
1 1 1   18   20   42 o   14.543   0.7671   2.1752   0.2188   2.2977   0.2880   2.0077   0.3366   15.061   0.9560   14.026   1.1998 1.034503 1.534111 
1 1 1   18   20   43 o   18.506   0.5945   3.5464   0.2134   3.8883   0.2788   3.0632   0.3315   19.638   0.7098   17.374   0.9539 2.264359 1.189036 
1 1 1   18   20   44 o   20.204   0.4951   4.1459   0.1944   4.2375   0.2489   4.0026   0.3114   20.515   0.6067   19.893   0.7826 0.6220303 0.9901997 
1 1 1   18   20   45 o   10.595   0.8443   1.1619   0.1674   1.1720   0.2045   1.1412   0.2918   10.722   0.9535   10.467   1.3937 0.2551422 1.688654 
1 1 1   18   20   46 o   16.669   0.5093   2.8439   0.1625   2.9148   0.2039   2.7203   0.2691   16.992   0.6000   16.346   0.8232 0.6451130 1.018644 
1 1 1   18   20   47 o   16.857   0.4685   2.9662   0.1507   3.2152   0.1917   2.5641   0.2437   17.849   0.5370   15.865   0.7679 1.984546 0.9370875 
1 1 1   18   20   48 o   16.389   0.4175   2.7428   0.1293   2.7907   0.1595   2.6509   0.2207   16.635   0.4794   16.143   0.6836 0.4921036 0.8349326 
1 1 1   18   20   49 o   12.877   0.5098   1.6928   0.1274   1.6816   0.1616   1.7112   0.2071   12.856   0.6285   12.899   0.8030 -0.4291534E-01 1.019673 
1 1 1   18   20   50 f   5.4575   1.0748   0.3514   0.1247   0.4219   0.1655   0.2590   0.1896   6.0967   1.3880   4.8182   1.6414 1.278479 2.149593 
1 1 1   18   20   51 o   10.802   0.6479   1.2290   0.1390   1.0694   0.1963   1.3895   0.1969   10.061   0.9757   11.542   0.8529 -1.480582 1.295886 
1 1 1   18   20   52 o   8.7764   0.5655   0.8246   0.0954   0.9034   0.1235   0.7077   0.1504   9.3690   0.6590   8.1837   0.9190 1.185295 1.130920 
1 1 1   18   20   53 o   2.9968   0.9161   0.0193   0.1014   0.0461   0.1363  -0.0140   0.1518   3.0828   1.2975   2.9109   1.2936 0.1719112 1.832237 
1 1 1   18   20   54 o   3.3212   0.9187   0.0985   0.0921   0.1504   0.1227   0.0316   0.1394   3.6660   1.3140   2.9765   1.2842 0.6894579 1.837340 
1 1 1   18   20   55 o   2.6915   0.8523  -0.0149   0.0907  -0.0490   0.1131   0.0465   0.1518   2.3072   1.0612   3.0757   1.3339 -0.7684746 1.704504 
1 1 1   18   20   56 o   7.4412   0.5089   0.6022   0.0711   0.6322   0.0883   0.5469   0.1199   7.7968   0.5659   7.0856   0.8459 0.7112417 1.017724 
1 1 1   18   20   57 o   4.1649   0.8588   0.2137   0.0758   0.1987   0.1165   0.2247   0.0999   4.0073   1.2855   4.3225   1.1392 -0.3151641 1.717605 
1 1 1   18   20   58 o   4.1483   0.7567   0.2140   0.0671   0.1210   0.1034   0.2815   0.0881   3.3034   1.2041   4.9932   0.9166 -1.689817 1.513306 
1 1 1   18   20   59 o   2.8276   0.7657   0.0617   0.0619   0.1282   0.0974   0.0168   0.0801   3.3514   1.1741   2.3038   0.9833 1.047640 1.531426 
1 1 1   18   20   60 o   2.6225   0.6986   0.0438   0.0533   0.1218   0.0831  -0.0108   0.0694   3.2636   1.0865   1.9815   0.8785 1.282114 1.397205 
1 1 1   18   20   61 o   2.2306   0.6772   0.0036   0.0563  -0.0379   0.0809   0.0425   0.0783   1.9798   0.9052   2.4814   1.0075 -0.5015377 1.354403 
1 1 1   18   20   62 o   2.4766   0.6868   0.0495   0.0500   0.0352   0.0715   0.0633   0.0699   2.3531   0.9599   2.6001   0.9824 -0.2470510 1.373511 
1 1 1   18   20   63 o   3.4714   0.6245   0.1370   0.0435   0.1376   0.0621   0.1364   0.0609   3.4768   0.8895   3.4660   0.8770 0.1078105E-01 1.249091 
1 1 1   18   20   64 o   2.3783   0.6376   0.0505   0.0418   0.0458   0.0612   0.0545   0.0571   2.3493   0.9110   2.4073   0.8924 -0.5801177E-01 1.275258 
1 1 1   18   21    0 o   17.174   2.9013   3.4245   1.2218   3.4245   1.2218   3.4245   1.2218   17.174   4.1031   17.174   4.1031 0.000000 0.000000 
1 1 1   18   21    1 o  107.078   0.8616  114.806   1.8451  114.189   2.5950  115.436   2.6238  106.788   1.2150  107.368   1.2219 -0.5804977 1.723171 
1 1 1   18   21    2 o  204.682   1.3577  420.326   5.5569  418.657   7.7721  422.071   7.9481  204.273   1.9024  205.092   1.9377 -0.8186188 2.715450 
1 1 1   18   21    3 o   86.501   0.9305   74.736   1.5925   73.565   2.0960   76.335   2.4491   85.711   1.2227   87.291   1.4028 -1.579941 1.860925 
1 1 1   18   21    4 o   19.335   2.3768   3.8038   0.8923   3.5951   1.1768   4.0860   1.3685   18.875   3.1174   19.795   3.5888 -0.9198227 4.753658 
1 1 1   18   21    5 o   26.529   1.7561   7.0963   0.9271   7.2741   1.2597   6.8863   1.3694   26.901   2.3414   26.157   2.6177 0.7437286 3.512107 
1 1 1   18   21    6 o   37.225   1.4396   13.891   1.0353   13.829   1.3038   13.996   1.7033   37.133   1.7556   37.318   2.2821 -0.1850510 2.879251 
1 1 1   18   21    7 o   39.933   1.1330   16.098   0.8977   17.147   1.2217   14.867   1.3234   41.364   1.4768   38.502   1.7186 2.862106 2.265940 
1 1 1   18   21    8 o   33.773   1.2658   11.419   0.8530   11.107   1.1612   11.785   1.2574   33.276   1.7447   34.270   1.8345 -0.9944725 2.531674 
1 1 1   18   21    9 o   69.231   0.8357   47.843   1.1529   46.292   1.5551   49.736   1.7179   67.992   1.1436   70.470   1.2189 -2.477585 1.671352 
1 1 1   18   21   10 o   73.993   0.7818   54.844   1.1565   55.926   1.6223   53.727   1.6490   74.737   1.0853   73.249   1.1256 1.487656 1.563638 
1 1 1   18   21   11 o   14.179   2.5636   2.1508   0.7461   2.7151   1.0163   1.4912   1.0987   16.100   3.2701   12.258   3.9489 3.841590 5.127121 
1 1 1   18   21   12 f   61.150   0.8105   37.471   0.9906   38.376   1.3880   36.531   1.4143   61.905   1.1210   60.395   1.1709 1.510006 1.621040 
1 1 1   18   21   13 o   37.542   1.0594   14.120   0.7938   13.971   1.0859   14.291   1.1634   37.333   1.4543   37.752   1.5409 -0.4189072 2.118817 
1 1 1   18   21   14 o   70.777   0.7690   50.201   1.0877   51.465   1.5211   48.880   1.5560   71.691   1.0609   69.863   1.1136 1.828384 1.538028 
1 1 1   18   21   15 o   85.424   0.7385   73.079   1.2608   73.275   1.7500   72.868   1.8181   85.546   1.0228   85.303   1.0657 0.2427826 1.477088 
1 1 1   18   21   16 o   52.598   0.8199   27.712   0.8607   27.676   1.1792   27.753   1.2591   52.565   1.1217   52.632   1.1961 -0.6701660E-01 1.639806 
1 1 1   18   21   17 f   36.670   1.0108   13.566   0.7367   14.566   1.0135   12.444   1.0728   38.120   1.3293   35.220   1.5229 2.899170 2.021500 
1 1 1   18   21   18 o   53.767   0.8074   28.998   0.8630   29.284   1.1621   28.647   1.2888   54.068   1.0746   53.465   1.2053 0.6031265 1.614781 
1 1 1   18   21   19 o   57.610   0.7454   33.265   0.8575   33.558   1.1824   32.939   1.2454   57.882   1.0214   57.339   1.0860 0.5426140 1.490887 
1 1 1   18   21   20 o   40.693   0.8660   16.536   0.7014   15.985   0.9403   17.227   1.0531   39.935   1.1773   41.450   1.2704 -1.515076 1.732032 
1 1 1   18   21   21 o   40.450   0.8630   16.460   0.6957   17.325   0.9613   15.509   1.0080   41.575   1.1561   39.326   1.2817 2.248814 1.726066 
1 1 1   18   21   22 o   20.596   1.4411   4.2831   0.5911   4.3833   0.8058   4.1663   0.8699   20.865   1.9310   20.326   2.1398 0.5388718 2.882285 
1 1 1   18   21   23 o   32.639   0.9328   10.731   0.6054   11.136   0.8230   10.254   0.8937   33.319   1.2351   31.959   1.3982 1.359852 1.865551 
1 1 1   18   21   24 o   48.093   0.7217   23.204   0.6930   23.594   0.9573   22.775   1.0046   48.521   0.9865   47.664   1.0538 0.8564568 1.443455 
1 1 1   18   21   25 o   10.663   2.2998   1.1674   0.5367   1.0116   0.7454   1.3351   0.7734   10.053   3.2539   11.274   3.2509 -1.221844 4.599597 
1 1 1   18   21   26 o   17.913   1.4210   3.2371   0.5068   3.1723   0.6823   3.3169   0.7571   17.721   1.9250   18.105   2.0908 -0.3832550 2.842020 
1 1 1   18   21   27 o   32.089   0.8218   10.329   0.5241   10.267   0.7016   10.409   0.7882   31.985   1.0968   32.192   1.2242 -0.2066441 1.643649 
1 1 1   18   21   28 o   41.129   0.6913   17.055   0.5630   17.680   0.7536   16.267   0.8470   41.995   0.8973   40.263   1.0519 1.731773 1.382609 
1 1 1   18   21   29 o   34.587   0.7245   11.986   0.4987   11.817   0.6709   12.195   0.7456   34.320   0.9774   34.853   1.0696 -0.5331268 1.448923 
1 1 1   18   21   30 o   44.261   0.6014   19.635   0.5300   19.526   0.7155   19.768   0.7890   44.131   0.8106   44.392   0.8887 -0.2611809 1.202847 
1 1 1   18   21   31 o   22.096   0.9144   4.9230   0.4027   4.9606   0.5487   4.8791   0.5930   22.194   1.2360   21.997   1.3480 0.1976357 1.828894 
1 1 1   18   21   32 o   23.264   0.8333   5.5000   0.3836   5.9044   0.5192   5.0137   0.5693   24.229   1.0715   22.299   1.2764 1.929268 1.666515 
1 1 1   18   21   33 o   30.711   0.6613   9.4868   0.4053   9.6180   0.5577   9.3399   0.5901   30.942   0.9011   30.481   0.9680 0.4613018 1.322508 
1 1 1   18   21   34 o   19.063   0.9197   3.6727   0.3496   3.6578   0.4762   3.6901   0.5149   19.029   1.2513   19.097   1.3482 -0.6848145E-01 1.839455 
1 1 1   18   21   35 f   13.512   1.2161   1.8865   0.3245   2.0537   0.4394   1.6859   0.4813   14.205   1.5464   12.818   1.8773 1.387385 2.432224 
1 1 1   18   21   36 o   7.3626   1.6985   0.5546   0.2963   0.7113   0.3917   0.3448   0.4531   8.1401   2.3026   6.5851   2.4975 1.555074 3.397025 
1 1 1   18   21   37 o   10.216   1.6925   1.1247   0.3384   1.2887   0.5131   0.9986   0.4501   10.866   2.4234   9.5666   2.3634 1.299386 3.385014 
1 1 1   18   21   38 o   9.4853   1.5058   0.9780   0.2882   1.2698   0.4025   0.6707   0.4130   11.075   1.8170   7.8956   2.4017 3.179525 3.011605 
1 1 1   18   21   39 o   6.4486   1.6269   0.3964   0.2656   0.4389   0.3663   0.3493   0.3857   6.6262   2.2805   6.2711   2.3209 0.3550920 3.253814 
1 1 1   18   21   40 o   14.178   1.0077   2.0853   0.2581   2.1104   0.3068   2.0245   0.4773   14.413   1.0645   13.944   1.7114 0.4687424 2.015423 
1 1 1   18   21   41 o   9.3692   1.1684   0.9427   0.2095   1.0071   0.2761   0.8553   0.3216   9.8840   1.3966   8.8543   1.8736 1.029743 2.336866 
1 1 1   18   21   42 o   15.818   0.6665   2.5399   0.2068   2.5285   0.2675   2.5567   0.3262   15.798   0.8465   15.837   1.0297 -0.3885365E-01 1.332957 
1 1 1   18   21   43 o   4.6255   1.2889   0.1352   0.1740   0.0736   0.2263   0.2244   0.2721   4.1241   1.6997   5.1270   1.9382 -1.002912 2.577868 
1 1 1   18   21   44 o   7.3324   1.1428   0.5987   0.1638   0.6663   0.2126   0.4998   0.2572   7.9886   1.3305   6.6763   1.8585 1.312282 2.285689 
1 1 1   18   21   45 o   14.610   0.5918   2.2542   0.1649   2.4885   0.2114   1.8897   0.2636   15.667   0.6746   13.554   0.9725 2.113683 1.183630 
1 1 1   18   21   46 o   10.167   0.6917   1.0537   0.1394   0.9658   0.1827   1.1760   0.2156   9.6783   0.9438   10.656   1.0115 -0.9776945 1.383466 
1 1 1   18   21   47 o   13.317   0.4937   1.8198   0.1268   1.8513   0.1604   1.7673   0.2071   13.508   0.5939   13.126   0.7889 0.3818769 0.9874511 
1 1 1   18   21   48 o   4.3567   1.1121   0.1880   0.1236   0.1501   0.1630   0.2394   0.1896   4.0107   1.5039   4.7028   1.6388 -0.6921201 2.224284 
1 1 1   18   21   49 o   7.5912   0.7688   0.6513   0.1063   0.7535   0.1372   0.4976   0.1682   8.5282   0.8041   6.6542   1.3105 1.874005 1.537580 
1 1 1   18   21   50 o   3.9836   1.0153   0.1648   0.1025   0.1660   0.1333   0.1631   0.1604   3.9453   1.3741   4.0219   1.4950 -0.7665396E-01 2.030524 
1 1 1   18   21   51 o   5.8572   0.8160   0.3630   0.0926   0.2583   0.1186   0.5268   0.1484   4.7375   1.2379   6.9769   1.0635 -2.239363 1.631994 
1 1 1   18   21   52 o   16.103   0.3022   2.6240   0.0967   2.7308   0.1468   2.5422   0.1284   16.379   0.4481   15.828   0.4057 0.5505180 0.6044838 
1 1 1   18   21   53 o   7.1558   0.5626   0.5755   0.0756   0.6789   0.0985   0.4273   0.1179   8.0753   0.6101   6.2363   0.9454 1.838984 1.125140 
1 1 1   18   21   54 o   13.925   0.3342   1.9939   0.0909   1.9895   0.1446   1.9968   0.1170   13.872   0.5211   13.979   0.4184 -0.1069536 0.6683100 
1 1 1   18   21   55 o   5.2881   0.6800   0.3186   0.0692   0.3367   0.0920   0.2950   0.1051   5.5704   0.8255   5.0059   1.0808 0.5645342 1.360010 
1 1 1   18   21   56 o   3.6495   0.8029   0.1578   0.0646   0.1502   0.0877   0.1668   0.0955   3.5670   1.1115   3.7320   1.1590 -0.1650474 1.605854 
1 1 1   18   21   57 o   8.4424   0.2967   0.7397   0.0462   0.7594   0.0560   0.6977   0.0818   8.6581   0.3235   8.2267   0.4974 0.4313641 0.5933554 
1 1 1   18   21   58 o   4.0244   0.7440   0.1998   0.0654   0.1017   0.0997   0.2738   0.0866   3.1238   1.1750   4.9251   0.9131 -1.801302 1.488061 
1 1 1   18   21   59 o   3.6544   0.6400   0.1582   0.0467   0.1828   0.0598   0.1197   0.0747   4.0772   0.7618   3.2316   1.0286 0.8455403 1.279993 
1 1 1   18   21   60 o   3.7962   0.7211   0.1682   0.0561   0.1855   0.0807   0.1520   0.0779   3.9876   1.0100   3.6047   1.0296 0.3828726 1.442286 
1 1 1   18   21   61 o   2.5062   0.7123   0.0460   0.0539   0.0535   0.0839   0.0406   0.0703   2.6228   1.0519   2.3895   0.9609 0.2333329 1.424672 
1 1 1   18   21   62 o   2.1495   0.6376   0.0072   0.0481   0.0529   0.0709  -0.0320   0.0656   2.5056   0.9782   1.7934   0.8181 0.7122313 1.275207 
1 1 1   18   21   63 f   2.1776   0.6176   0.0311   0.0415   0.0446   0.0571   0.0161   0.0602   2.2968   0.8823   2.0584   0.8643 0.2384319 1.235113 
1 1 1   18   22    0 o   73.825   1.0411   54.633   2.1719   54.633   2.1719   54.633   2.1719   73.825   1.4723   73.825   1.4723 0.000000 0.000000 
1 1 1   18   22    1 o   58.213   1.1064   33.975   1.2879   34.371   1.8429   33.596   1.8007   58.544   1.5739   57.882   1.5555 0.6615334 2.212865 
1 1 1   18   22    2 o   60.810   0.9501   37.051   1.1543   37.166   1.6719   36.946   1.5957   60.898   1.3727   60.723   1.3139 0.1752052 1.900171 
1 1 1   18   22    3 o   67.535   0.8882   45.652   1.1880   45.405   1.5723   45.980   1.8136   67.331   1.1676   67.739   1.3387 -0.4082184 1.776333 
1 1 1   18   22    4 f   36.048   1.2306   13.211   0.8716   14.146   1.1561   11.979   1.3267   37.559   1.5390   34.537   1.9207 3.022221 2.461221 
1 1 1   18   22    5 o   49.826   0.9653   24.994   0.9507   25.675   1.2617   24.099   1.4460   50.624   1.2462   49.028   1.4746 1.595936 1.930643 
1 1 1   18   22    6 o   71.793   0.7613   51.606   1.0926   51.395   1.5203   51.831   1.5712   71.643   1.0610   71.943   1.0919 -0.3002090 1.522550 
1 1 1   18   22    7 o   27.992   1.3403   7.9190   0.7454   8.7494   1.0383   7.0357   1.0708   29.525   1.7583   26.460   2.0235 3.064829 2.680698 
1 1 1   18   22    8 o   18.545   1.9359   3.4547   0.7140   2.9704   0.9769   4.0101   1.0461   17.150   2.8480   19.941   2.6230 -2.791367 3.871838 
1 1 1   18   22    9 o   55.455   0.8006   30.802   0.8878   31.659   1.2601   29.957   1.2510   56.222   1.1206   54.688   1.1437 1.533428 1.601242 
1 1 1   18   22   10 o   52.645   0.8112   27.732   0.8535   26.970   1.1805   28.566   1.2354   51.889   1.1376   53.400   1.1568 -1.510895 1.622387 
1 1 1   18   22   11 o   45.470   0.8704   20.713   0.7913   20.546   1.1025   20.891   1.1364   45.282   1.2174   45.658   1.2444 -0.3759384 1.740876 
1 1 1   18   22   12 o   49.569   0.8235   24.549   0.8152   23.362   1.1160   25.907   1.1936   48.289   1.1556   50.850   1.1737 -2.560841 1.647057 
1 1 1   18   22   13 o   85.579   0.6909   73.344   1.1824   73.546   1.6616   73.138   1.6830   85.698   0.9695   85.459   0.9847 0.2398758 1.381844 
1 1 1   18   22   14 o   39.609   0.9087   15.733   0.7191   15.808   0.9960   15.651   1.0395   39.710   1.2541   39.508   1.3155 0.2020760 1.817489 
1 1 1   18   22   15 o   15.780   2.0885   2.6090   0.6389   3.0949   0.8897   2.0917   0.9180   17.500   2.5418   14.061   3.3146 3.439651 4.177015 
1 1 1   18   22   16 o   63.627   0.6895   40.558   0.8769   40.798   1.2194   40.302   1.2618   63.824   0.9553   63.431   0.9946 0.3929825 1.379081 
1 1 1   18   22   17 o   21.185   1.4311   4.5448   0.6030   4.8786   0.8319   4.1753   0.8752   22.019   1.8890   20.351   2.1502 1.667625 2.862169 
1 1 1   18   22   18 o   40.243   0.8783   16.412   0.6970   17.486   0.9308   15.041   1.0516   41.768   1.1143   38.717   1.3580 3.051014 1.756645 
1 1 1   18   22   19 o   20.279   1.4042   4.1311   0.5678   3.9813   0.7689   4.3110   0.8423   19.880   1.9337   20.679   2.0365 -0.7984257 2.808341 
1 1 1   18   22   20 o   36.361   0.8591   13.270   0.6236   13.396   0.8586   13.130   0.9071   36.547   1.1747   36.174   1.2538 0.3728676 1.718130 
1 1 1   18   22   21 o   90.572   0.6381   82.142   1.1552   80.808   1.6032   83.583   1.6661   89.809   0.8926   91.334   0.9121 -1.525497 1.276132 
1 1 1   18   22   22 o   26.206   1.0343   6.8888   0.5412   6.6341   0.7395   7.1826   0.7941   25.688   1.4393   26.724   1.4857 -1.036249 2.068540 
1 1 1   18   22   23 o   53.857   0.6562   29.066   0.7067   29.450   1.0141   28.704   0.9853   54.202   0.9355   53.513   0.9206 0.6885719 1.312499 
1 1 1   18   22   24 o   44.262   0.6675   19.602   0.5899   18.993   0.8068   20.302   0.8648   43.526   0.9268   44.997   0.9610 -1.470699 1.335072 
1 1 1   18   22   25 o   21.550   1.0986   4.6637   0.4719   4.5057   0.6377   4.8550   0.7017   21.152   1.5073   21.947   1.5985 -0.7950420 2.197107 
1 1 1   18   22   26 o   27.217   0.8660   7.4746   0.4693   7.8737   0.6457   7.0279   0.6832   27.997   1.1532   26.436   1.2922 1.561529 1.731925 
1 1 1   18   22   27 o   36.162   0.6735   13.106   0.4868   12.698   0.6725   13.555   0.7054   35.573   0.9453   36.752   0.9597 -1.179165 1.347080 
1 1 1   18   22   28 o   27.314   0.8190   7.4894   0.4436   7.3880   0.5884   7.6229   0.6752   27.110   1.0853   27.518   1.2269 -0.4075165 1.638025 
1 1 1   18   22   29 o   36.685   0.6248   13.519   0.4573   13.648   0.6267   13.372   0.6687   36.878   0.8497   36.493   0.9162 0.3851013 1.249560 
1 1 1   18   22   30 o   16.007   1.1866   2.6731   0.3682   3.2606   0.5062   2.0128   0.5366   17.962   1.4090   14.051   1.9096 3.911140 2.373123 
1 1 1   18   22   31 o   22.430   0.8109   5.1001   0.3604   5.3167   0.4841   4.8309   0.5396   22.981   1.0533   21.879   1.2332 1.101959 1.621802 
1 1 1   18   22   32 o   50.305   0.4807   25.322   0.4822   24.611   0.6534   26.174   0.7146   49.535   0.6595   51.074   0.6995 -1.539452 0.9614305 
1 1 1   18   22   33 o   23.431   0.6913   5.4730   0.3215   5.0978   0.4239   5.9807   0.4931   22.502   0.9420   24.360   1.0121 -1.858065 1.382675 
1 1 1   18   22   34 o   29.577   0.5655   8.8023   0.3327   8.8607   0.4482   8.7306   0.4964   29.695   0.7547   29.459   0.8425 0.2361031 1.131068 
1 1 1   18   22   35 o   8.2750   1.5922   0.7489   0.2715   0.8272   0.3611   0.6471   0.4116   8.7483   2.0897   7.8017   2.4028 0.9465275 3.184353 
1 1 1   18   22   36 o   41.106   0.4599   16.979   0.3779   16.804   0.5399   17.147   0.5293   40.895   0.6600   41.317   0.6405 -0.4216118 0.9197633 
1 1 1   18   22   37 o   11.928   1.1664   1.4716   0.2781   1.4104   0.3899   1.5349   0.3969   11.670   1.6704   12.185   1.6285 -0.5145264 2.332891 
1 1 1   18   22   38 o   16.119   0.7999   2.6343   0.2555   2.5679   0.3370   2.7240   0.3916   15.899   1.0600   16.340   1.1983 -0.4406691 1.599801 
1 1 1   18   22   39 o   15.657   0.8596   2.5336   0.2557   2.5933   0.3181   2.4244   0.4299   15.979   0.9953   15.334   1.4019 0.6450510 1.719262 
1 1 1   18   22   40 o   7.3327   1.4981   0.5820   0.2355   0.4294   0.3176   0.7685   0.3512   6.3827   2.1246   8.2828   2.1127 -1.900061 2.996255 
1 1 1   18   22   41 o   19.905   0.6197   4.0273   0.2465   3.8627   0.3506   4.1882   0.3466   19.494   0.8992   20.315   0.8531 -0.8212147 1.239488 
1 1 1   18   22   42 o   9.6511   1.1274   1.0060   0.2094   0.9639   0.3196   1.0376   0.2771   9.3454   1.7742   9.9568   1.3915 -0.6114206 2.254744 
1 1 1   18   22   43 o   5.1272   1.2867   0.2650   0.1657   0.2571   0.2272   0.2741   0.2423   5.0526   1.7904   5.2019   1.8484 -0.1492591 2.573377 
1 1 1   18   22   44 o   8.1245   1.0871   0.7842   0.1665   1.0545   0.2222   0.4376   0.2516   10.064   1.1038   6.1847   1.8733 3.879620 2.174257 
1 1 1   18   22   45 f   25.388   0.3440   6.5032   0.1745   6.1359   0.2442   6.8865   0.2495   24.652   0.4953   26.125   0.4774 -1.473221 0.6879443 
1 1 1   18   22   46 o   8.6390   0.7303   0.7954   0.1235   0.8637   0.1637   0.7055   0.1879   9.1250   0.8972   8.1529   1.1525 0.9721031 1.460554 
1 1 1   18   22   47 o   9.9847   0.5727   1.0380   0.1130   1.0790   0.1504   0.9851   0.1710   10.242   0.7344   9.7274   0.8790 0.5144825 1.145473 
1 1 1   18   22   48 o   12.857   0.4120   1.7106   0.1033   1.8107   0.1345   1.5667   0.1612   13.354   0.5036   12.359   0.6522 0.9953136 0.8240181 
1 1 1   18   22   49 o   3.9235   0.9758   0.1635   0.0986   0.2176   0.1303   0.0909   0.1509   4.3586   1.3538   3.4884   1.4057 0.8702438 1.951599 
1 1 1   18   22   50 o   5.0583   0.8256   0.3148   0.0907   0.4580   0.1197   0.1211   0.1391   6.5485   0.9136   3.5681   1.3754 2.980386 1.651174 
1 1 1   18   22   51 o   7.7446   0.5229   0.6296   0.0790   0.6187   0.1009   0.6468   0.1270   7.7019   0.6550   7.7872   0.8151 -0.8528185E-01 1.045701 
1 1 1   18   22   52 o   4.3199   0.8504   0.2314   0.0786   0.2846   0.1067   0.1683   0.1162   4.8987   1.1142   3.7411   1.2851 1.157597 1.700828 
1 1 1   18   22   53 o   2.7168   0.7924   0.0385   0.0736   0.0976   0.1005  -0.0299   0.1081   3.0925   1.1752   2.3411   1.0632 0.7514749 1.584754 
1 1 1   18   22   54 o   2.1486   0.6959  -0.0473   0.0683  -0.0785   0.0939  -0.0124   0.0995   1.9599   0.9220   2.3374   1.0427 -0.3774582 1.391868 
1 1 1   18   22   55 o   5.2323   0.5509   0.2953   0.0573   0.3040   0.0777   0.2850   0.0848   5.3405   0.7270   5.1241   0.8279 0.2163887 1.101803 
1 1 1   18   22   56 o   3.9918   0.6722   0.1827   0.0542   0.1236   0.0748   0.2480   0.0786   3.2765   1.0271   4.7071   0.8675 -1.430603 1.344375 
1 1 1   18   22   57 o   5.5315   0.4317   0.3144   0.0462   0.2981   0.0577   0.3432   0.0770   5.3644   0.5376   5.6987   0.6756 -0.3343444 0.8633913 
1 1 1   18   22   58 o   4.8223   0.5103   0.2532   0.0462   0.2629   0.0589   0.2378   0.0744   5.0203   0.5868   4.6243   0.8349 0.3960090 1.020518 
1 1 1   18   22   59 o   5.2756   0.5117   0.2979   0.0536   0.3117   0.0728   0.2815   0.0792   5.4333   0.6702   5.1179   0.7734 0.3154187 1.023374 
1 1 1   18   22   60 o   2.3551   0.6939   0.0276   0.0542   0.0402   0.0798   0.0168   0.0739   2.4772   1.0130   2.2330   0.9485 0.2442353 1.387736 
1 1 1   18   22   61 o   4.6226   0.4782   0.2259   0.0441   0.2082   0.0618   0.2442   0.0630   4.4305   0.6977   4.8147   0.6540 -0.3841877 0.9563184 
1 1 1   18   22   62 o   2.7436   0.7404   0.0655   0.0590   0.1063   0.0817   0.0207   0.0854   3.0986   1.0760   2.3887   1.0173 0.7098815 1.480752 
1 1 1   18   23    0 o   35.421   1.1204   12.645   1.1177   12.645   1.1177   12.645   1.1177   35.421   1.5845   35.421   1.5845 0.000000 0.000000 
1 1 1   18   23    1 o   47.542   0.9249   22.650   0.8770   22.782   1.2907   22.538   1.1954   47.665   1.3539   47.418   1.2605 0.2471046 1.849836 
1 1 1   18   23    2 o   49.040   0.8580   24.113   0.8412   23.316   1.1924   24.902   1.1868   48.231   1.2361   49.850   1.1904 -1.618088 1.716092 
1 1 1   18   23    3 o   51.101   0.8901   26.173   0.9096   26.350   1.2982   26.002   1.2748   51.270   1.2660   50.932   1.2514 0.3381729 1.780134 
1 1 1   18   23    4 o   50.563   1.0131   25.655   1.0192   25.730   1.3742   25.563   1.5194   50.653   1.3565   50.472   1.5052 0.1809082 2.026258 
1 1 1   18   23    5 o   37.060   1.1527   13.790   0.8543   13.877   1.2156   13.705   1.2010   37.175   1.6349   36.945   1.6254 0.2298737 2.305399 
1 1 1   18   23    6 o   65.425   0.8072   42.965   1.0543   41.329   1.5193   44.484   1.4642   64.217   1.1829   66.633   1.0987 -2.416245 1.614460 
1 1 1   18   23    7 o   41.172   0.9629   17.000   0.7925   16.923   1.1030   17.082   1.1395   41.078   1.3426   41.267   1.3806 -0.1895256 1.925769 
1 1 1   18   23    8 o   46.723   0.8759   21.896   0.8177   22.145   1.1343   21.627   1.1798   47.003   1.2066   46.443   1.2701 0.5592308 1.751866 
1 1 1   18   23    9 o  111.775   0.7674  125.163   1.7151  125.959   2.4584  124.408   2.3940  112.119   1.0963  111.431   1.0742 0.6878662 1.534877 
1 1 1   18   23   10 o   32.502   1.0560   10.599   0.6854   10.514   0.9427   10.694   0.9984   32.367   1.4563   32.637   1.5296 -0.2704201 2.111984 
1 1 1   18   23   11 o   48.213   0.7953   23.309   0.7664   23.698   1.0690   22.898   1.0993   48.630   1.0991   47.797   1.1499 0.8330307 1.590699 
1 1 1   18   23   12 o   61.268   0.7039   37.601   0.8619   37.521   1.1959   37.688   1.2432   61.202   0.9770   61.334   1.0134 -0.1323128 1.407700 
1 1 1   18   23   13 o   40.153   0.9092   16.167   0.7287   16.098   0.9987   16.246   1.0656   40.065   1.2463   40.240   1.3240 -0.1756706 1.818353 
1 1 1   18   23   14 o   95.822   0.6809   91.989   1.3048   91.237   1.8476   92.738   1.8428   95.430   0.9681   96.214   0.9577 -0.7833328 1.361715 
1 1 1   18   23   15 o   32.309   0.9704   10.492   0.6261   10.749   0.8684   10.213   0.9035   32.726   1.3269   31.892   1.4165 0.8340931 1.940852 
1 1 1   18   23   16 o   42.235   0.7693   17.905   0.6488   18.309   0.8996   17.467   0.9367   42.736   1.0524   41.734   1.1222 1.001892 1.538528 
1 1 1   18   23   17 o   43.168   0.7491   18.711   0.6453   19.115   0.8894   18.261   0.9377   43.666   1.0184   42.671   1.0988 0.9946365 1.498156 
1 1 1   18   23   18 o   39.528   0.8196   15.793   0.6411   16.616   0.8609   14.769   0.9606   40.703   1.0576   38.352   1.2524 2.351349 1.639198 
1 1 1   18   23   19 o   27.528   0.9942   7.6215   0.5460   7.6538   0.7474   7.5846   0.7995   27.596   1.3543   27.460   1.4558 0.1359539 1.988308 
1 1 1   18   23   20 o   10.595   2.1830   1.1839   0.4951   1.3626   0.6739   0.9742   0.7299   11.321   2.9476   9.8701   3.2208 1.450711 4.366052 
1 1 1   18   23   21 o   51.251   0.6215   26.333   0.6369   26.579   0.8934   26.079   0.9082   51.496   0.8674   51.007   0.8903 0.4889603 1.243021 
1 1 1   18   23   22 o   42.862   0.6585   18.439   0.5637   18.754   0.7804   18.095   0.8149   43.249   0.9023   42.476   0.9593 0.7734070 1.316926 
1 1 1   18   23   23 o   19.150   1.1795   3.7291   0.4481   3.9871   0.6111   3.4288   0.6592   19.886   1.5364   18.414   1.7901 1.471540 2.359010 
1 1 1   18   23   24 o   15.022   1.4387   2.2924   0.4317   2.1364   0.6028   2.4567   0.6185   14.492   2.0799   15.552   1.9885 -1.059534 2.877481 
1 1 1   18   23   25 o   21.531   0.9780   4.6340   0.4192   4.2141   0.5619   5.1611   0.6295   20.442   1.3744   22.620   1.3916 -2.178221 1.955909 
1 1 1   18   23   26 o   31.653   0.6990   10.097   0.4411   10.601   0.6107   9.5471   0.6379   32.489   0.9398   30.818   1.0350 1.671152 1.398015 
1 1 1   18   23   27 o   48.072   0.5396   23.198   0.5184   23.878   0.7262   22.492   0.7401   48.794   0.7441   47.350   0.7816 1.444305 1.079161 
1 1 1   18   23   28 o   28.140   0.6852   7.9667   0.3837   8.0080   0.5183   7.9165   0.5708   28.229   0.9181   28.051   1.0174 0.1775055 1.370404 
1 1 1   18   23   29 o   13.783   1.2164   1.9496   0.3322   2.0517   0.4483   1.8252   0.4948   14.207   1.5776   13.359   1.8519 0.8479071 2.432786 
1 1 1   18   23   30 o   8.6578   1.7181   0.8144   0.3126   0.9355   0.4174   0.6597   0.4717   9.3177   2.2600   7.9979   2.5884 1.319734 3.436142 
1 1 1   18   23   31 o   12.508   1.2472   1.6249   0.3076   1.8139   0.4198   1.4058   0.4520   13.335   1.5742   11.681   1.9349 1.654003 2.494417 
1 1 1   18   23   32 o   30.004   0.5577   9.0632   0.3326   9.1527   0.4475   8.9526   0.4972   30.180   0.7414   29.829   0.8334 0.3507214 1.115412 
1 1 1   18   23   33 o   32.406   0.5207   10.547   0.3361   10.429   0.4543   10.688   0.4996   32.215   0.7052   32.598   0.7662 -0.3828697 1.041345 
1 1 1   18   23   34 o   9.3321   1.4476   0.9445   0.2611   0.9428   0.3478   0.9466   0.3953   9.3552   1.9250   9.3090   2.1624 0.4616165E-01 2.895133 
1 1 1   18   23   35 o   23.244   0.5813   5.3914   0.2676   5.0583   0.3503   5.8581   0.4146   22.401   0.7818   24.086   0.8606 -1.685780 1.162673 
1 1 1   18   23   36 o   8.5826   1.5082   0.8068   0.2585   0.9525   0.3800   0.6814   0.3526   9.3043   2.0929   7.8609   2.1721 1.443334 3.016392 
1 1 1   18   23   37 o   11.676   0.9763   1.4271   0.2234   1.5516   0.2971   1.2650   0.3390   12.312   1.2065   11.039   1.5354 1.273191 1.952687 
1 1 1   18   23   38 o   7.6440   1.4262   0.6378   0.2210   0.5357   0.2931   0.7723   0.3363   6.9667   1.9988   8.3214   2.0350 -1.354688 2.852456 
1 1 1   18   23   39 o   10.198   0.9795   1.0804   0.1959   1.0788   0.2537   1.0828   0.3084   10.227   1.2405   10.169   1.5162 0.5765247E-01 1.958979 
1 1 1   18   23   40 o   20.451   0.5324   4.2430   0.2175   4.1204   0.3113   4.3600   0.3041   20.154   0.7724   20.747   0.7329 -0.5924664 1.064737 
1 1 1   18   23   41 o   6.0545   1.2873   0.4151   0.1734   0.5092   0.2317   0.2953   0.2614   6.7261   1.7163   5.3830   1.9191 1.343097 2.574629 
1 1 1   18   23   42 o   9.3443   0.8426   0.9298   0.1532   0.9986   0.2003   0.8329   0.2379   9.8242   1.0197   8.8643   1.3416 0.9598742 1.685141 
1 1 1   18   23   43 f   4.3235   1.2604   0.1105   0.1742   0.0999   0.2287   0.1252   0.2689   4.1542   1.7097   4.4928   1.8523 -0.3386459 2.520712 
1 1 1   18   23   44 o   4.7473   1.2131   0.2337   0.1482   0.2089   0.2063   0.2600   0.2129   4.5812   1.6968   4.9133   1.7342 -0.3321362 2.426224 
1 1 1   18   23   45 o   8.4918   0.7628   0.7647   0.1294   0.7568   0.1867   0.7720   0.1796   8.4371   1.1062   8.5465   1.0506 -0.1094379 1.525578 
1 1 1   18   23   46 o   3.2956   0.9869   0.0378   0.1137   0.0768   0.1498  -0.0152   0.1745   3.4277   1.3927   3.1635   1.3988 0.2641606 1.973874 
1 1 1   18   23   47 o   6.2925   0.8337   0.4402   0.1017   0.4550   0.1357   0.4212   0.1535   6.5179   1.0406   6.0670   1.3029 0.4509158 1.667460 
1 1 1   18   23   48 o   6.0023   0.8105   0.4050   0.0939   0.4229   0.1241   0.3812   0.1436   6.2726   0.9889   5.7319   1.2844 0.5406823 1.620958 
1 1 1   18   23   49 o   10.675   0.3956   1.1703   0.0812   1.1636   0.1016   1.1821   0.1350   10.675   0.4757   10.675   0.6323 -0.8487701E-04 0.7912923 
1 1 1   18   23   50 o   7.1161   0.5680   0.5513   0.0785   0.5843   0.1019   0.5032   0.1231   7.4485   0.6839   6.7838   0.9072 0.6647072 1.136092 
1 1 1   18   23   51 o   2.6254   0.7950   0.0222   0.0766   0.0633   0.1017  -0.0315   0.1163   2.8331   1.1488   2.4178   1.0992 0.4153011 1.589996 
1 1 1   18   23   52 o   5.3017   0.6803   0.3136   0.0702   0.2612   0.0944   0.3784   0.1049   4.7380   1.0251   5.8654   0.8945 -1.127321 1.360505 
1 1 1   18   23   53 o   3.5930   0.7915   0.1482   0.0634   0.1141   0.0842   0.1926   0.0962   3.1858   1.0937   4.0002   1.1445 -0.8144100 1.583051 
1 1 1   18   23   54 o   2.7437   0.7505   0.0657   0.0586   0.0453   0.0785   0.0914   0.0881   2.5070   1.0123   2.9803   1.1081 -0.4733834 1.500918 
1 1 1   18   23   55 o   6.3821   0.3934   0.4239   0.0498   0.4301   0.0665   0.4160   0.0750   6.4523   0.5156   6.3120   0.5944 0.1403670 0.7868261 
1 1 1   18   23   56 o   2.5204   0.7017   0.0508   0.0525   0.0683   0.0726   0.0315   0.0760   2.6698   1.0031   2.3709   0.9815 0.2988715 1.403435 
1 1 1   18   23   57 o   6.4685   0.3193   0.4387   0.0403   0.5017   0.0544   0.3616   0.0601   7.0178   0.3874   5.9192   0.5076 1.098682 0.6385875 
1 1 1   18   23   58 o   4.0694   0.6247   0.1868   0.0494   0.1732   0.0680   0.2019   0.0717   3.9068   0.8904   4.2319   0.8766 -0.3250420 1.249477 
1 1 1   18   23   59 o   1.9795   0.6239  -0.0124   0.0486  -0.0108   0.0611  -0.0151   0.0803   1.8608   0.8246   2.0981   0.9364 -0.2373217 1.247740 
1 1 1   18   23   60 o   2.3659   0.6750   0.0387   0.0493   0.0462   0.0676   0.0303   0.0719   2.4144   0.9523   2.3174   0.9568 0.9703183E-01 1.349950 
1 1 1   18   24    0 o   50.091   0.8201   25.163   1.1606   25.163   1.1606   25.163   1.1606   50.091   1.1598   50.091   1.1598 0.000000 0.000000 
1 1 1   18   24    1 o   47.656   0.7681   22.759   0.7320   23.149   1.0397   22.376   1.0309   48.061   1.0816   47.251   1.0908 0.8096199 1.536179 
1 1 1   18   24    2 o   32.139   1.0004   10.399   0.6409   9.5538   0.9146   11.215   0.8984   30.846   1.4825   33.432   1.3437 -2.586361 2.000863 
1 1 1   18   24    3 o   41.030   0.9017   16.865   0.7395   16.177   1.0249   17.611   1.0680   40.159   1.2761   41.901   1.2745 -1.741772 1.803497 
1 1 1   18   24    4 o   26.033   1.2593   6.8137   0.6552   6.4555   0.9145   7.1913   0.9391   25.329   1.8052   26.738   1.7562 -1.409008 2.518508 
1 1 1   18   24    5 f   46.492   0.8690   21.603   0.7999   21.161   1.0538   22.204   1.2286   45.942   1.1469   47.043   1.3058 -1.100845 1.737960 
1 1 1   18   24    6 f   21.396   1.4891   4.6188   0.6363   4.2866   0.8920   4.9630   0.9079   20.608   2.1642   22.185   2.0461 -1.577276 2.978286 
1 1 1   18   24    7 o   13.835   2.3481   2.0240   0.6460   2.4742   0.9353   1.6134   0.8932   15.300   3.1639   12.370   3.4704 2.930079 4.696154 
1 1 1   18   24    8 o   24.408   1.3571   6.0089   0.6617   5.6883   0.9363   6.3288   0.9354   23.752   1.9710   25.064   1.8659 -1.312365 2.714149 
1 1 1   18   24    9 o   34.732   1.0122   12.082   0.7021   12.925   1.0252   11.337   0.9634   35.870   1.4290   33.594   1.4339 2.276539 2.024430 
1 1 1   18   24   10 o   50.301   0.8305   25.401   0.8348   24.700   1.1930   26.074   1.1687   49.616   1.2022   50.985   1.1461 -1.369423 1.660957 
1 1 1   18   24   11 o   35.928   0.9168   12.965   0.6574   13.027   0.9026   12.894   0.9596   36.025   1.2527   35.831   1.3391 0.1939125 1.833672 
1 1 1   18   24   12 o   65.655   0.6768   43.187   0.8883   42.569   1.2356   43.848   1.2781   65.170   0.9480   66.139   0.9662 -0.9689865 1.353601 
1 1 1   18   24   13 o   8.4591   2.3263   0.4769   0.5643   0.4646   0.7696   0.4913   0.8298   8.3174   3.2288   8.6009   3.3498 -0.2834930 4.652535 
1 1 1   18   24   14 o   53.244   0.7112   28.458   0.7562   29.050   1.0483   27.815   1.0920   53.827   0.9738   52.661   1.0368 1.165600 1.422366 
1 1 1   18   24   15 o   44.702   0.7131   20.020   0.6372   19.410   0.8826   20.683   0.9208   43.993   1.0031   45.411   1.0138 -1.417747 1.426202 
1 1 1   18   24   16 o   9.3753   2.2203   0.8532   0.4886   0.7976   0.6581   0.9215   0.7293   9.0765   3.0584   9.6740   3.2195 -0.5974903 4.440582 
1 1 1   18   24   17 o   32.868   0.8200   10.829   0.5377   10.594   0.7316   11.106   0.7929   32.484   1.1261   33.252   1.1922 -0.7682686 1.639923 
1 1 1   18   24   18 o   34.471   0.8134   11.861   0.5563   11.390   0.7356   12.491   0.8504   33.684   1.0919   35.259   1.2060 -1.575031 1.626815 
1 1 1   18   24   19 o   33.200   0.7804   11.050   0.5172   10.775   0.7058   11.369   0.7599   32.758   1.0773   33.642   1.1294 -0.8837738 1.560833 
1 1 1   18   24   20 o   45.273   0.6156   20.542   0.5568   20.242   0.7674   20.875   0.8092   44.927   0.8540   45.619   0.8869 -0.6916656 1.231249 
1 1 1   18   24   21 o   17.116   1.2876   2.9887   0.4381   3.1908   0.6015   2.7604   0.6393   17.752   1.6941   16.480   1.9396 1.271990 2.575257 
1 1 1   18   24   22 o   31.310   0.7242   9.8829   0.4517   10.799   0.6356   8.9472   0.6422   32.790   0.9692   29.830   1.0764 2.959497 1.448386 
1 1 1   18   24   23 o   21.067   0.9488   4.4747   0.3986   4.4309   0.5425   4.5262   0.5877   20.961   1.2940   21.172   1.3880 -0.2110138 1.897567 
1 1 1   18   24   24 o   21.333   0.9216   4.5954   0.3930   4.6870   0.5499   4.4998   0.5618   21.554   1.2755   21.112   1.3305 0.4428272 1.843167 
1 1 1   18   24   25 o   21.496   0.8594   4.6606   0.3689   4.6418   0.5068   4.6817   0.5380   21.455   1.1810   21.537   1.2489 -0.8153343E-01 1.718876 
1 1 1   18   24   26 o   43.957   0.5191   19.400   0.4556   19.523   0.6273   19.262   0.6628   44.110   0.7110   43.805   0.7566 0.3057213 1.038244 
1 1 1   18   24   27 o   5.0476   1.5757  -0.1209   0.3157   0.0084   0.4176  -0.2932   0.4821   5.2388   2.2407   4.8563   2.2159 0.3824620 3.151362 
1 1 1   18   24   28 o   24.778   0.6702   6.1367   0.3304   5.7429   0.4410   6.6408   0.4989   23.883   0.9232   25.673   0.9717 -1.789968 1.340358 
1 1 1   18   24   29 o   28.165   0.5947   7.9918   0.3329   8.0781   0.4483   7.8857   0.4972   28.345   0.7908   27.986   0.8883 0.3593388 1.189316 
1 1 1   18   24   30 o   18.554   0.8231   3.5217   0.3017   3.7787   0.4065   3.2064   0.4503   19.337   1.0512   17.770   1.2670 1.566446 1.646261 
1 1 1   18   24   31 o   13.505   1.0249   1.8357   0.2745   1.5808   0.3636   2.1738   0.4188   12.429   1.4625   14.581   1.4361 -2.151740 2.049722 
1 1 1   18   24   32 o   16.224   0.8459   2.6819   0.2731   2.7064   0.3695   2.6523   0.4056   16.321   1.1320   16.127   1.2574 0.1938591 1.691832 
1 1 1   18   24   33 f   13.898   0.9167   1.9948   0.2519   2.1416   0.3402   1.8167   0.3747   14.498   1.1733   13.298   1.4088 1.199413 1.833355 
1 1 1   18   24   34 o   22.995   0.5912   5.3586   0.2699   5.4827   0.3628   5.2048   0.4038   23.310   0.7782   22.680   0.8903 0.6300755 1.182465 
1 1 1   18   24   35 o   9.0591   1.5486   0.9432   0.2752   0.7807   0.4423   1.0457   0.3514   8.3122   2.4771   9.8060   1.8593 -1.493841 3.097229 
1 1 1   18   24   36 o   11.014   0.9539   1.2485   0.2093   1.1900   0.2811   1.3212   0.3134   10.736   1.3090   11.291   1.3880 -0.5544100 1.907866 
1 1 1   18   24   37 o   9.4240   1.0589   0.9298   0.1935   0.7768   0.2596   1.1210   0.2901   8.4716   1.5909   10.376   1.3980 -1.904855 2.117867 
1 1 1   18   24   38 o   10.566   0.9349   1.1984   0.1910   1.3651   0.2531   0.9781   0.2910   11.512   1.0994   9.6196   1.5124 1.892107 1.869784 
1 1 1   18   24   39 o   12.439   0.6789   1.5873   0.1688   1.5281   0.2330   1.6527   0.2447   12.197   0.9553   12.681   0.9649 -0.4839268 1.357747 
1 1 1   18   24   40 f   5.8737   1.1609   0.3984   0.1484   0.5126   0.1960   0.2452   0.2270   6.7966   1.4833   4.9509   1.7863 1.845645 2.321848 
1 1 1   18   24   41 o   10.979   0.6446   1.2349   0.1401   1.1821   0.1838   1.3081   0.2164   10.721   0.8574   11.238   0.9628 -0.5165510 1.289214 
1 1 1   18   24   42 o   13.142   0.5420   1.7738   0.1354   1.7768   0.1676   1.7682   0.2298   13.211   0.6342   13.073   0.8791 0.1380119 1.083986 
1 1 1   18   24   43 o   12.403   0.5365   1.5889   0.1324   1.6479   0.1804   1.5201   0.1948   12.674   0.7119   12.131   0.8029 0.5426865 1.073035 
1 1 1   18   24   44 o   12.021   0.5025   1.4935   0.1200   1.5506   0.1625   1.4250   0.1779   12.298   0.6605   11.744   0.7574 0.5541859 1.004993 
1 1 1   18   24   45 o   3.7361   1.0289   0.1103   0.1101   0.0586   0.1425   0.1869   0.1734   3.2508   1.3451   4.2214   1.5573 -0.9705777 2.057822 
1 1 1   18   24   46 o   9.5801   0.6165   0.9622   0.1176   0.8998   0.1571   1.0414   0.1772   9.2428   0.8500   9.9175   0.8933 -0.6746645 1.233085 
1 1 1   18   24   47 o   3.4867   0.9420   0.0809   0.1041   0.2243   0.1457  -0.0684   0.1487   4.3305   1.4391   2.6428   1.2161 1.687699 1.884090 
1 1 1   18   24   48 o   4.4458   0.9005   0.2427   0.0850   0.2722   0.1144   0.2063   0.1271   4.7744   1.1986   4.1173   1.3443 0.6570878 1.801024 
1 1 1   18   24   49 o   4.0732   0.8729   0.1985   0.0778   0.1540   0.1036   0.2560   0.1178   3.6018   1.2135   4.5446   1.2550 -0.9427991 1.745710 
1 1 1   18   24   50 o   2.9765   0.8332   0.0799   0.0741   0.0981   0.0999   0.0577   0.1105   3.0942   1.1729   2.8588   1.1837 0.2353864 1.666390 
1 1 1   18   24   51 o   2.8077   0.8037   0.0611   0.0697   0.0484   0.0935   0.0769   0.1045   2.6631   1.0942   2.9523   1.1775 -0.2891908 1.607448 
1 1 1   18   24   52 o   2.5202   0.7519   0.0279   0.0650   0.0080   0.0880   0.0516   0.0963   2.3323   1.0136   2.7081   1.1109 -0.3757899 1.503853 
1 1 1   18   24   53 o   5.6567   0.4884   0.3388   0.0549   0.3373   0.0737   0.3408   0.0824   5.6598   0.6507   5.6537   0.7286 0.6152153E-02 0.9768711 
1 1 1   18   24   54 o   3.5769   0.7364   0.1420   0.0551   0.1108   0.0700   0.1928   0.0894   3.1242   0.9959   4.0296   1.0850 -0.9053981 1.472774 
1 1 1   18   24   55 o   4.2581   0.5674   0.2127   0.0455   0.2731   0.0603   0.1333   0.0692   5.1160   0.5894   3.4001   0.9696 1.715937 1.134723 
1 1 1   18   24   56 o   2.1537   0.6385   0.0184   0.0466   0.0305   0.0657   0.0062   0.0661   2.2510   0.9199   2.0564   0.8858 0.1946974 1.277052 
1 1 1   18   24   57 o   3.0811   0.6148   0.1070   0.0396   0.0991   0.0553   0.1152   0.0567   2.9709   0.8732   3.1913   0.8657 -0.2203398 1.229623 
1 1 1   18   24   58 o   5.4899   0.3393   0.3101   0.0372   0.2894   0.0522   0.3313   0.0530   5.3004   0.4923   5.6794   0.4669 -0.3789830 0.6785108 
1 1 1   18   24   59 o   3.9834   0.5148   0.1720   0.0395   0.2271   0.0577   0.1232   0.0543   4.6553   0.6196   3.3115   0.8223 1.343779 1.029582 
1 1 1   18   25    0 o   5.9287   2.5217   0.3895   0.7467   0.3895   0.7467   0.3895   0.7467   5.9287   3.5663   5.9287   3.5663 0.000000 0.000000 
1 1 1   18   25    1 o   17.821   1.5950   3.2000   0.5632   2.6383   0.7670   3.8576   0.8298   16.120   2.3789   19.522   2.1254 -3.401926 3.190025 
1 1 1   18   25    2 o   29.602   0.9994   8.8115   0.5916   8.6309   0.8376   8.9912   0.8357   29.297   1.4295   29.906   1.3971 -0.6090851 1.998860 
1 1 1   18   25    3 o   10.404   2.2699   1.0746   0.5358   0.6840   0.7384   1.5090   0.7787   8.8957   3.2202   11.913   3.1999 -3.016884 4.539747 
1 1 1   18   25    4 o   56.390   0.6538   31.885   0.7369   32.302   1.0302   31.446   1.0547   56.771   0.9073   56.009   0.9415 0.7621498 1.307546 
1 1 1   18   25    5 o   51.072   0.6762   26.163   0.6904   26.861   0.9711   25.449   0.9817   51.764   0.9380   50.380   0.9742 1.383705 1.352387 
1 1 1   18   25    6 o   21.436   1.2875   4.6131   0.5504   4.1852   0.7492   5.1147   0.8112   20.360   1.8399   22.512   1.8016 -2.151989 2.575100 
1 1 1   18   25    7 o   57.892   0.6672   33.591   0.7724   34.123   1.1059   33.083   1.0793   58.339   0.9478   57.445   0.9394 0.8941650 1.334445 
1 1 1   18   25    8 o   29.077   0.9897   8.4918   0.5749   7.9591   0.7983   9.0656   0.8286   28.129   1.4190   30.025   1.3799 -1.896456 1.979327 
1 1 1   18   25    9 o   32.267   0.8908   10.460   0.5748   10.404   0.8094   10.518   0.8165   32.179   1.2577   32.354   1.2619 -0.1745186 1.781598 
1 1 1   18   25   10 o   30.338   0.9193   9.2510   0.5573   8.7138   0.7820   9.8054   0.7944   29.440   1.3281   31.237   1.2715 -1.796549 1.838631 
1 1 1   18   25   11 o   32.930   0.8920   10.888   0.5871   11.169   0.8483   10.630   0.8135   33.335   1.2723   32.524   1.2506 0.8112602 1.784031 
1 1 1   18   25   12 o   25.664   1.0895   6.6468   0.5580   6.1525   0.7898   7.1394   0.7885   24.703   1.5986   26.626   1.4808 -1.922947 2.179077 
1 1 1   18   25   13 o   7.4533   2.1688   0.2010   0.5221   0.2748   0.7418   0.1286   0.7349   7.6556   3.1033   7.2511   3.0306 0.4045420 4.337586 
1 1 1   18   25   14 o   18.442   1.4330   3.4606   0.5254   3.9197   0.7474   3.0121   0.7388   19.671   1.8999   17.213   2.1459 2.457371 2.866076 
1 1 1   18   25   15 o   22.449   1.1503   5.0899   0.5163   4.9195   0.7241   5.2661   0.7364   22.064   1.6409   22.833   1.6126 -0.7682457 2.300659 
1 1 1   18   25   16 o   6.8851   2.0241   0.0590   0.4742  -0.2656   0.6536   0.4195   0.6889   5.9354   2.6597   7.8348   3.0520 -1.899465 4.048265 
1 1 1   18   25   17 o   51.900   0.6230   27.029   0.6461   26.958   0.8937   27.106   0.9350   51.834   0.8621   51.967   0.8996 -0.1334839 1.245991 
1 1 1   18   25   18 o   15.561   1.5282   2.4548   0.4696   2.3475   0.6115   2.6090   0.7331   15.173   2.0150   15.950   2.2981 -0.7765427 3.056373 
1 1 1   18   25   19 o   7.7361   2.0385   0.4557   0.4261   0.2589   0.5676   0.7100   0.6451   6.8340   2.7374   8.6383   3.0214 -1.804303 4.077051 
1 1 1   18   25   20 o   7.3139   1.8957   0.3605   0.3857  -0.0010   0.5235   0.7898   0.5705   5.8420   2.5040   8.7858   2.8470 -2.943848 3.791462 
1 1 1   18   25   21 o   32.685   0.6592   10.724   0.4298   10.558   0.5847   10.918   0.6338   32.417   0.9019   32.954   0.9616 -0.5373764 1.318397 
1 1 1   18   25   22 o   28.483   0.6985   8.1532   0.3959   8.0608   0.5324   8.2675   0.5921   28.311   0.9403   28.655   1.0332 -0.3439274 1.396998 
1 1 1   18   25   23 o   8.2491   1.7993   0.7198   0.3310   0.8451   0.4428   0.5611   0.4982   8.8642   2.4274   7.6341   2.6567 1.230074 3.598685 
1 1 1   18   25   24 o   22.554   0.7974   5.1407   0.3592   5.2564   0.4995   5.0169   0.5170   22.823   1.0943   22.284   1.1600 0.5385780 1.594706 
1 1 1   18   25   25 o   9.9040   1.6196   1.0533   0.3152   0.8771   0.4311   1.2558   0.4621   8.9972   2.3647   10.811   2.2136 -1.813651 3.239136 
1 1 1   18   25   26 o   22.751   0.7032   5.2078   0.3178   5.1096   0.4239   5.3338   0.4803   22.517   0.9414   22.985   1.0448 -0.4680405 1.406349 
1 1 1   18   25   27 o   22.235   0.7389   4.9690   0.3239   4.8401   0.4216   5.1547   0.5061   21.903   0.9625   22.568   1.1213 -0.6650085 1.477731 
1 1 1   18   25   28 o   28.754   0.5712   8.3409   0.3269   8.4838   0.4429   8.1700   0.4844   29.036   0.7626   28.472   0.8507 0.5637913 1.142483 
1 1 1   18   25   29 o   10.984   1.2680   1.2781   0.2683   1.3227   0.3567   1.2199   0.4073   11.330   1.5741   10.639   1.9882 0.6909866 2.535903 
1 1 1   18   25   30 o   5.0569   1.5072   0.0489   0.2582  -0.0311   0.3374   0.1617   0.4009   4.5420   1.9794   5.5718   2.2734 -1.029892 3.014345 
1 1 1   18   25   31 o   11.542   1.0879   1.3908   0.2471   1.4631   0.3275   1.2952   0.3766   11.933   1.3722   11.151   1.6885 0.7819281 2.175779 
1 1 1   18   25   32 o   17.097   0.7490   3.0315   0.2509   3.3823   0.3368   2.5940   0.3761   18.267   0.9219   15.928   1.1806 2.338336 1.497960 
1 1 1   18   25   33 o   20.755   0.5672   4.3531   0.2351   4.2809   0.3222   4.4353   0.3437   20.577   0.7829   20.933   0.8210 -0.3564758 1.134464 
1 1 1   18   25   34 o   16.654   0.7109   2.8181   0.2332   2.8923   0.3646   2.7668   0.3034   16.812   1.0844   16.496   0.9195 0.3159332 1.421815 
1 1 1   18   25   35 o   8.1436   1.1533   0.7289   0.1815   0.8016   0.2394   0.6306   0.2784   8.7727   1.3644   7.5144   1.8599 1.258270 2.306682 
1 1 1   18   25   36 o   10.984   0.7994   1.2469   0.1743   1.2422   0.2328   1.2529   0.2630   10.982   1.0600   10.986   1.1970 -0.3609657E-02 1.598865 
1 1 1   18   25   37 o   11.358   0.7792   1.3595   0.1719   1.4447   0.2231   1.2350   0.2698   11.858   0.9408   10.857   1.2423 1.001019 1.558357 
1 1 1   18   25   38 f   6.5817   1.1784   0.4878   0.1557   0.4185   0.2123   0.5684   0.2289   6.0724   1.6883   7.0911   1.6445 -1.018639 2.356842 
1 1 1   18   25   39 o   4.1060   1.1666   0.1103   0.1482   0.0519   0.2053   0.1737   0.2141   3.7716   1.5904   4.4405   1.7073 -0.6688793 2.333263 
1 1 1   18   25   40 o   6.7819   0.9991   0.5260   0.1326   0.6379   0.1794   0.3911   0.1969   7.7539   1.1566   5.8099   1.6294 1.943975 1.998184 
1 1 1   18   25   41 o   7.3175   0.9687   0.6329   0.1315   0.7489   0.1689   0.4540   0.2097   8.4384   1.0006   6.1966   1.6589 2.241805 1.937343 
1 1 1   18   25   42 o   3.6860   1.0545   0.0952   0.1192   0.0791   0.1558   0.1179   0.1851   3.4852   1.4187   3.8869   1.5606 -0.4017034 2.109074 
1 1 1   18   25   43 o   7.5487   0.7207   0.6091   0.1080   0.6193   0.1449   0.5963   0.1618   7.6523   0.9470   7.4451   1.0867 0.2071443 1.441443 
1 1 1   18   25   44 o   2.9148   0.9100  -0.0082   0.1039   0.0089   0.1392  -0.0298   0.1562   2.9287   1.2738   2.9009   1.3000 0.2775025E-01 1.820017 
1 1 1   18   25   45 o   4.0035   0.9531   0.1820   0.0951   0.2503   0.1289   0.1006   0.1407   4.5824   1.3292   3.4245   1.3664 1.157983 1.906222 
1 1 1   18   25   46 f   5.0083   0.9292   0.3108   0.0941   0.3337   0.1224   0.2777   0.1471   5.3197   1.1818   4.6969   1.4341 0.6228213 1.858348 
1 1 1   18   25   47 o   2.9534   0.8778   0.0570   0.0877   0.0497   0.1190   0.0656   0.1297   2.8693   1.2104   3.0375   1.2717 -0.1681561 1.755625 
1 1 1   18   25   48 o   2.6843   0.8316   0.0122   0.0861   0.0414   0.1187  -0.0201   0.1249   2.8170   1.1994   2.5515   1.1522 0.2654967 1.663137 
1 1 1   18   25   49 f   4.6978   0.8359   0.2676   0.0786   0.2496   0.1096   0.2865   0.1127   4.5247   1.1941   4.8709   1.1700 -0.3461380 1.671707 
1 1 1   18   25   50 o   7.7034   0.4294   0.6226   0.0659   0.5751   0.0943   0.6679   0.0922   7.3982   0.6375   8.0086   0.5754 -0.6103873 0.8588195 
1 1 1   18   25   51 o   4.8334   0.6403   0.2606   0.0604   0.2235   0.0837   0.3008   0.0872   4.4027   0.9769   5.2642   0.8279 -0.8615203 1.280534 
1 1 1   18   25   52 o   5.1637   0.5133   0.2815   0.0527   0.2505   0.0709   0.3199   0.0790   4.8461   0.7312   5.4814   0.7205 -0.6353292 1.026545 
1 1 1   18   25   53 o   2.3330   0.6799   0.0314   0.0512   0.0342   0.0697   0.0282   0.0755   2.3266   0.9486   2.3394   0.9742 -0.1279759E-01 1.359704 
1 1 1   18   25   54 o   2.3352   0.6823   0.0306   0.0519   0.0428   0.0687   0.0144   0.0792   2.3938   0.9549   2.2767   0.9748 0.1171002 1.364549 
1 1 1   18   25   55 o   2.4154   0.6466   0.0487   0.0442   0.0771   0.0627   0.0207   0.0624   2.7045   0.9424   2.1263   0.8857 0.5781753 1.293293 
1 1 1   18   25   56 o   2.0743   0.6090   0.0194   0.0418   0.0067   0.0611   0.0306   0.0574   1.9920   0.8548   2.1566   0.8678 -0.1645933 1.218041 
1 1 1   18   25   57 o   2.3340   0.5888   0.0430   0.0365   0.0092   0.0478   0.0903   0.0566   1.8175   0.7671   2.8505   0.8935 -1.032957 1.177619 
1 1 1   18   26    0 o   37.206   0.7306   13.900   0.7675   13.900   0.7675   13.900   0.7675   37.206   1.0332   37.206   1.0332 0.000000 0.000000 
1 1 1   18   26    1 o   7.5080   2.0810   0.3194   0.4660   0.0598   0.6578   0.5811   0.6603   6.7244   2.8415   8.2916   3.0410 -1.567280 4.161939 
1 1 1   18   26    2 o   30.837   0.9106   9.6041   0.5524   9.7953   0.7228   9.3356   0.8564   31.225   1.1574   30.449   1.4062 0.7751923 1.821294 
1 1 1   18   26    3 f   26.650   0.9779   7.1506   0.5210   6.8512   0.7337   7.4551   0.7398   26.084   1.4064   27.215   1.3592 -1.131506 1.955889 
1 1 1   18   26    4 o   25.783   0.9598   6.6717   0.4941   6.3410   0.6755   7.0522   0.7246   25.100   1.3457   26.467   1.3690 -1.367317 1.919634 
1 1 1   18   26    5 o   16.809   1.3879   2.8567   0.4654   2.7507   0.6315   2.9826   0.6884   16.474   1.9167   17.143   2.0078 -0.6691799 2.775788 
1 1 1   18   26    6 o   26.219   0.9723   6.9773   0.5017   7.2561   0.6612   6.5990   0.7702   26.860   1.2309   25.579   1.5055 1.281273 1.944657 
1 1 1   18   26    7 o   18.019   1.2932   3.2771   0.4651   3.0972   0.6334   3.4877   0.6851   17.486   1.8111   18.551   1.8465 -1.065119 2.586499 
1 1 1   18   26    8 o   16.234   1.3975   2.6641   0.4520   2.3673   0.6176   3.0067   0.6635   15.258   2.0237   17.209   1.9277 -1.950605 2.794905 
1 1 1   18   26    9 o   24.093   0.9687   5.8447   0.4665   5.6530   0.6460   6.0536   0.6744   23.682   1.3639   24.505   1.3761 -0.8230629 1.937489 
1 1 1   18   26   10 o   26.005   0.8988   6.8220   0.4665   7.0096   0.6454   6.6167   0.6751   26.387   1.2230   25.624   1.3173 0.7637959 1.797501 
1 1 1   18   26   11 o   17.158   1.3333   2.9979   0.4544   3.4499   0.6507   2.5676   0.6349   18.441   1.7642   15.876   1.9995 2.564190 2.666534 
1 1 1   18   26   12 o   8.4741   2.0920   0.6804   0.4371   0.6934   0.6103   0.6668   0.6263   8.5050   2.9423   8.4431   2.9748 0.6188679E-01 4.184094 
1 1 1   18   26   13 o   42.870   0.6395   18.454   0.5483   18.659   0.7756   18.249   0.7752   43.109   0.8996   42.631   0.9092 0.4775963 1.279042 
1 1 1   18   26   14 o   32.232   0.7329   10.438   0.4720   9.8287   0.6578   11.084   0.6777   31.261   1.0521   33.203   1.0205 -1.941986 1.465735 
1 1 1   18   26   15 o   42.559   0.6605   18.163   0.5601   18.598   0.8327   17.804   0.7570   43.016   0.9679   42.102   0.8990 0.9133835 1.320965 
1 1 1   18   26   16 o   14.215   1.5679   2.1445   0.4234   1.6266   0.6032   2.6477   0.5946   12.317   2.5355   16.113   1.8450 -3.796279 3.135704 
1 1 1   18   26   17 f   26.670   0.8284   7.1739   0.4418   7.0329   0.6236   7.3161   0.6261   26.405   1.1808   26.935   1.1622 -0.5300026 1.656768 
1 1 1   18   26   18 o   24.809   0.9005   6.2665   0.4421   6.5875   0.5934   5.8661   0.6627   25.551   1.1611   24.067   1.3768 1.483404 1.801082 
1 1 1   18   26   19 f   22.756   0.8185   5.2411   0.3716   5.5578   0.5194   4.9089   0.5319   23.472   1.1063   22.041   1.2066 1.430994 1.637058 
1 1 1   18   26   20 o   18.991   0.9976   3.6698   0.3772   3.7612   0.5136   3.5628   0.5558   19.263   1.3331   18.718   1.4846 0.5450096 1.995272 
1 1 1   18   26   21 o   17.309   1.0329   3.0296   0.3557   2.8764   0.4751   3.2252   0.5367   16.824   1.4118   17.795   1.5080 -0.9709206 2.065757 
1 1 1   18   26   22 o   38.205   0.5673   14.706   0.4319   15.059   0.5904   14.300   0.6335   38.709   0.7626   37.701   0.8402 1.008007 1.134689 
1 1 1   18   26   23 o   17.357   1.0467   3.0617   0.3585   2.9998   0.4681   3.1493   0.5574   17.172   1.3629   17.542   1.5888 -0.3693657 2.093320 
1 1 1   18   26   24 o   36.461   0.5841   13.364   0.4241   13.159   0.5715   13.617   0.6325   36.160   0.7903   36.763   0.8602 -0.6025124 1.168140 
1 1 1   18   26   25 o   16.483   1.0287   2.8685   0.3259   3.1896   0.4230   2.3998   0.5111   17.717   1.1937   15.250   1.6756 2.466496 2.057366 
1 1 1   18   26   26 o   14.049   1.0721   2.0278   0.2992   2.0043   0.3994   2.0580   0.4515   13.978   1.4287   14.120   1.5989 -0.1414461 2.144178 
1 1 1   18   26   27 o   5.9734   1.6380   0.2678   0.2787   0.2100   0.3747   0.3392   0.4167   5.6246   2.2343   6.3223   2.3960 -0.6976175 3.276066 
1 1 1   18   26   28 o   5.3604   1.5492   0.1093   0.2666  -0.0348   0.3538   0.2984   0.4054   4.6276   2.0217   6.0932   2.3479 -1.465557 3.098334 
1 1 1   18   26   29 o   11.905   1.0361   1.4496   0.2453   1.2849   0.3280   1.6589   0.3696   11.144   1.4715   12.666   1.4591 -1.522200 2.072247 
1 1 1   18   26   30 o   25.440   0.4801   6.5439   0.2429   6.7258   0.3294   6.3270   0.3597   25.841   0.6373   25.039   0.7182 0.8020039 0.9602365 
1 1 1   18   26   31 o   9.6476   1.0379   0.9665   0.1997   0.9293   0.2708   1.0110   0.2958   9.4536   1.4321   9.8416   1.5028 -0.3879318 2.075855 
1 1 1   18   26   32 o   12.706   0.7575   1.6631   0.1911   1.7493   0.2596   1.5612   0.2823   13.089   0.9915   12.323   1.1455 0.7662458 1.515019 
1 1 1   18   26   33 o   7.9579   1.1933   0.7033   0.1843   0.7975   0.2585   0.6061   0.2628   8.5584   1.5688   7.3574   1.7985 1.200963 2.386518 
1 1 1   18   26   34 o   7.9648   1.1202   0.7206   0.1729   0.9304   0.2363   0.4788   0.2536   9.4326   1.2523   6.4970   1.8578 2.935529 2.240444 
1 1 1   18   26   35 o   16.093   0.5276   2.6354   0.1685   2.6251   0.2247   2.6485   0.2548   16.075   0.6990   16.111   0.7906 -0.3613281E-01 1.055291 
1 1 1   18   26   36 o   4.2368   1.1938   0.1208   0.1574   0.2092   0.2060  -0.0035   0.2442   4.6373   1.6987   3.8362   1.6777 0.8011389 2.387529 
1 1 1   18   26   37 o   11.247   0.6706   1.3159   0.1504   1.4032   0.2102   1.2244   0.2152   11.649   0.9023   10.844   0.9923 0.8048763 1.341159 
1 1 1   18   26   38 o   13.983   0.4890   2.0107   0.1351   2.0826   0.1799   1.9176   0.2047   14.298   0.6291   13.667   0.7488 0.6305799 0.9779599 
1 1 1   18   26   39 o   6.3870   1.0529   0.4721   0.1323   0.5066   0.1848   0.4358   0.1895   6.6625   1.4279   6.1114   1.5477 0.5511303 2.105759 
1 1 1   18   26   40 o   3.7311   1.0442   0.0893   0.1277   0.2048   0.1624  -0.0983   0.2070   4.3376   1.5159   3.1246   1.4365 1.212979 2.088399 
1 1 1   18   26   41 o   4.7939   1.0499   0.2671   0.1101   0.2577   0.1453   0.2798   0.1686   4.7126   1.4226   4.8753   1.5445 -0.1627622 2.099871 
1 1 1   18   26   42 o   11.253   0.4568   1.3049   0.1017   1.3020   0.1346   1.3086   0.1554   11.263   0.5977   11.243   0.6910 0.2004719E-01 0.9136350 
1 1 1   18   26   43 o   4.0398   0.9565   0.1876   0.0961   0.2559   0.1288   0.1019   0.1442   4.6297   1.3241   3.4498   1.3807 1.179905 1.913045 
1 1 1   18   26   44 o   7.1895   0.6207   0.5592   0.0888   0.5650   0.1206   0.5523   0.1314   7.2584   0.8309   7.1206   0.9224 0.1377444 1.241415 
1 1 1   18   26   45 o   3.7895   0.7939   0.1511   0.0832   0.3148   0.1131  -0.0422   0.1229   5.1420   1.1306   2.4371   1.1148 2.704837 1.587768 
1 1 1   18   26   46 o   3.5066   0.8729   0.1430   0.0761   0.1397   0.1040   0.1468   0.1117   3.4693   1.2132   3.5439   1.2554 -0.7456350E-01 1.745852 
1 1 1   18   26   47 o   2.5605   0.7795   0.0185   0.0733   0.0483   0.1006  -0.0153   0.1071   2.7196   1.1278   2.4013   1.0762 0.3183024 1.558929 
1 1 1   18   26   48 o   4.6191   0.7649   0.2522   0.0695   0.2559   0.0968   0.2484   0.0997   4.6678   1.0608   4.5703   1.1021 0.9752846E-01 1.529737 
1 1 1   18   26   49 o   2.7351   0.7778   0.0593   0.0652   0.0703   0.0908   0.0476   0.0938   2.8113   1.1052   2.6590   1.0947 0.1522717 1.555548 
1 1 1   18   26   50 o   2.7193   0.7193   0.0571   0.0593   0.1259   0.0802  -0.0262   0.0881   3.3055   1.0669   2.1331   0.9652 1.172390 1.438684 
1 1 1   18   26   51 o   3.9096   0.7334   0.1771   0.0586   0.2148   0.0870   0.1459   0.0792   4.2867   1.0266   3.5325   1.0476 0.7541969 1.466717 
1 1 1   18   26   52 o   2.4315   0.6829   0.0381   0.0513   0.0776   0.0742   0.0020   0.0710   2.7735   1.0191   2.0894   0.9092 0.6841013 1.365736 
1 1 1   18   26   53 o   2.3153   0.6596   0.0367   0.0470   0.0303   0.0675   0.0428   0.0654   2.2694   0.9307   2.3612   0.9350 -0.9176469E-01 1.319243 
1 1 1   18   26   54 o   2.9544   0.6376   0.0826   0.0464   0.0167   0.0619   0.1675   0.0702   2.0854   0.8759   3.8235   0.9267 -1.738097 1.275139 
1 1 1   18   26   55 o   2.8218   0.6252   0.0882   0.0392   0.0841   0.0553   0.0925   0.0556   2.7652   0.8856   2.8784   0.8827 -0.1131704 1.250392 
1 1 1   18   26   56 o   2.0113   0.5793   0.0194   0.0378  -0.0059   0.0550   0.0421   0.0521   1.8035   0.7925   2.2190   0.8452 -0.4155103 1.158680 
1 1 1   18   27    0 o   20.914   1.0020   4.4560   0.5872   4.4560   0.5872   4.4560   0.5872   20.914   1.4170   20.914   1.4170 0.000000 0.000000 
1 1 1   18   27    1 o   8.7017   2.0433   0.7604   0.4173   0.8496   0.5686   0.6563   0.6143   9.0398   2.8321   8.3636   2.9462 0.6761808 4.086624 
1 1 1   18   27    2 o   12.600   1.7331   1.6355   0.4265   2.0632   0.6467   1.3064   0.5673   14.175   2.2811   11.025   2.6098 3.149455 3.466223 
1 1 1   18   27    3 f   29.928   0.8397   9.0224   0.5013   8.1891   0.7007   9.8962   0.7176   28.505   1.2291   31.352   1.1444 -2.846687 1.679412 
1 1 1   18   27    4 o   19.313   1.1623   3.7765   0.4482   3.8855   0.6569   3.6815   0.6130   19.568   1.6785   19.058   1.6083 0.5091743 2.324666 
1 1 1   18   27    5 o   19.614   1.1266   3.8493   0.4382   4.6270   0.6591   3.2330   0.5867   21.376   1.5417   17.853   1.6432 3.522795 2.253169 
1 1 1   18   27    6 o   21.170   1.0266   4.5302   0.4344   4.5983   0.6278   4.4677   0.6016   21.319   1.4725   21.021   1.4310 0.2980671 2.053268 
1 1 1   18   27    7 o   23.281   1.0124   5.5330   0.4668   6.0746   0.6403   4.9182   0.6821   24.531   1.3051   22.031   1.5481 2.500029 2.024812 
1 1 1   18   27    8 o   27.338   0.8348   7.5448   0.4553   7.3316   0.6613   7.7370   0.6279   26.961   1.2264   27.714   1.1328 -0.7527637 1.669519 
1 1 1   18   27    9 o   15.319   1.3801   2.4240   0.4183   2.1343   0.6110   2.6795   0.5738   14.419   2.1188   16.219   1.7689 -1.800826 2.760136 
1 1 1   18   27   10 o   9.8122   1.9497   1.0403   0.3994   0.9476   0.5806   1.1236   0.5503   9.4334   2.8432   10.191   2.6686 -0.7575331 3.899345 
1 1 1   18   27   11 o   19.511   1.0323   3.8331   0.4014   4.2685   0.5955   3.4705   0.5434   20.521   1.4510   18.501   1.4687 2.020592 2.064569 
1 1 1   18   27   12 o   6.5116   1.8486   0.1952   0.3810  -0.0904   0.5587   0.4434   0.5209   5.7770   2.5321   7.2463   2.6940 -1.469240 3.697168 
1 1 1   18   27   13 o   36.141   0.5974   13.119   0.4313   12.936   0.5951   13.322   0.6262   35.879   0.8293   36.403   0.8600 -0.5247002 1.194721 
1 1 1   18   27   14 o   33.703   0.6051   11.404   0.4072   11.147   0.5576   11.698   0.5961   33.301   0.8372   34.105   0.8740 -0.8039703 1.210253 
1 1 1   18   27   15 o   6.4232   1.8250   0.2332   0.3588   0.1849   0.5132   0.2795   0.5019   6.2917   2.5704   6.5547   2.5914 -0.2629685 3.649951 
1 1 1   18   27   16 o   9.1814   1.7929   0.9155   0.3448   1.1011   0.4845   0.7250   0.4908   10.061   2.4312   8.3017   2.6358 1.759401 3.585857 
1 1 1   18   27   17 f   8.5752   1.8126   0.7911   0.3357   0.8644   0.4675   0.7131   0.4823   8.9245   2.5129   8.2259   2.6130 0.6986160 3.625199 
1 1 1   18   27   18 o   23.955   0.7734   5.8211   0.3686   6.0435   0.5023   5.5616   0.5426   24.468   1.0264   23.442   1.1572 1.025629 1.546806 
1 1 1   18   27   19 o   20.395   0.8716   4.2138   0.3515   4.1795   0.4627   4.2606   0.5404   20.318   1.1387   20.471   1.3200 -0.1531849 1.743246 
1 1 1   18   27   20 o   20.307   0.8876   4.2064   0.3590   4.4235   0.4945   3.9646   0.5220   20.881   1.1841   19.733   1.3225 1.147526 1.775182 
1 1 1   18   27   21 o   7.0304   1.7399   0.4052   0.3255   0.0663   0.4434   0.8011   0.4793   5.5065   2.3303   8.5543   2.5845 -3.047851 3.479898 
1 1 1   18   27   22 o   32.376   0.6492   10.598   0.4197   10.725   0.5802   10.460   0.6079   32.588   0.8903   32.163   0.9451 0.4255180 1.298369 
1 1 1   18   27   23 o   6.6919   1.7383   0.3217   0.3182   0.7136   0.4969   0.0493   0.4143   8.1182   2.6576   5.2657   2.2414 2.852435 3.476621 
1 1 1   18   27   24 o   21.286   0.6788   4.5972   0.2872   4.6582   0.3869   4.5224   0.4286   21.460   0.9015   21.112   1.0151 0.3474045 1.357575 
1 1 1   18   27   25 o   11.889   1.1556   1.4725   0.2744   1.5158   0.3819   1.4264   0.3945   12.085   1.5801   11.693   1.6867 0.3912716 2.311197 
1 1 1   18   27   26 o   16.745   0.7920   2.8892   0.2625   3.1348   0.3574   2.6015   0.3868   17.555   1.0179   15.936   1.2137 1.619541 1.584065 
1 1 1   18   27   27 o   12.681   0.9674   1.6858   0.2405   1.8114   0.3187   1.5195   0.3667   13.286   1.1994   12.077   1.5181 1.209698 1.934744 
1 1 1   18   27   28 o   11.430   1.0456   1.3921   0.2326   1.5453   0.3082   1.1893   0.3547   12.242   1.2588   10.619   1.6700 1.623298 2.091256 
1 1 1   18   27   29 o   10.330   1.0855   1.1058   0.2148   0.8461   0.2826   1.4607   0.3304   8.8178   1.6634   11.841   1.3952 -3.023541 2.171019 
1 1 1   18   27   30 o   14.121   0.7715   2.0781   0.2139   2.2188   0.2833   1.8915   0.3262   14.729   0.9616   13.513   1.2068 1.215770 1.543040 
1 1 1   18   27   31 o   13.542   0.6922   1.9099   0.1847   2.1763   0.2540   1.6113   0.2689   14.596   0.8701   12.489   1.0767 2.106729 1.384359 
1 1 1   18   27   32 o   6.2825   1.2823   0.4492   0.1772   0.5904   0.2456   0.2957   0.2560   7.2197   1.7225   5.3452   1.9001 1.874533 2.564646 
1 1 1   18   27   33 o   8.7534   0.9841   0.8483   0.1628   0.9633   0.2172   0.7010   0.2458   9.6013   1.1312   7.9055   1.6107 1.695758 1.968270 
1 1 1   18   27   34 o   4.8220   1.2216   0.2253   0.1516   0.1404   0.2030   0.3323   0.2279   4.2023   1.6523   5.4417   1.7998 -1.239426 2.443222 
1 1 1   18   27   35 o   4.3804   1.1756   0.1674   0.1439   0.0984   0.1945   0.2507   0.2138   3.9002   1.5861   4.8605   1.7355 -0.9603026 2.351145 
1 1 1   18   27   36 o   6.9840   1.0161   0.5490   0.1397   0.4432   0.1961   0.6580   0.1990   6.1677   1.5821   7.8002   1.2754 -1.632520 2.032149 
1 1 1   18   27   37 o   3.4751   1.0366   0.0448   0.1257   0.0996   0.1682  -0.0244   0.1891   3.6954   1.4862   3.2547   1.4455 0.4406767 2.073202 
1 1 1   18   27   38 o   5.0283   1.0686   0.2927   0.1152   0.2680   0.1525   0.3255   0.1760   4.8106   1.4586   5.2461   1.5622 -0.4355140 2.137264 
1 1 1   18   27   39 o   7.7400   0.7468   0.6331   0.1130   0.5942   0.1435   0.6964   0.1832   7.4800   0.9594   8.0000   1.1447 -0.5200567 1.493581 
1 1 1   18   27   40 o   3.1527   0.9512   0.0372   0.1060   0.0495   0.1508   0.0251   0.1490   3.2233   1.3613   3.0820   1.3289 0.1412516 1.902387 
1 1 1   18   27   41 o   3.6264   0.9302   0.1207   0.0925   0.0313   0.1246   0.2302   0.1379   2.8785   1.2273   4.3743   1.3982 -1.495791 1.860497 
1 1 1   18   27   42 o   7.9305   0.5543   0.6793   0.0865   0.7559   0.1176   0.5890   0.1277   8.4776   0.6937   7.3833   0.8646 1.094284 1.108531 
1 1 1   18   27   43 o   14.097   0.2918   2.0372   0.0815   2.0958   0.1093   1.9637   0.1224   14.348   0.3810   13.845   0.4421 0.5021629 0.5835915 
1 1 1   18   27   44 o   3.5580   0.8753   0.1468   0.0787   0.1934   0.1088   0.0957   0.1141   3.9718   1.2379   3.1443   1.2380 0.8274248 1.750660 
1 1 1   18   27   45 o   2.5089   0.7714   0.0130   0.0723   0.0234   0.0998   0.0015   0.1048   2.5487   1.0930   2.4692   1.0889 0.7953572E-01 1.542856 
1 1 1   18   27   46 o   2.5692   0.7340   0.0099   0.0680   0.1160   0.0935  -0.1094   0.0992   3.2284   1.1481   1.9100   0.9147 1.318379 1.467939 
1 1 1   18   27   47 f   2.3497   0.7206  -0.0182   0.0660  -0.0878   0.0888   0.0674   0.0985   1.8571   0.8823   2.8423   1.1397 -0.9851615 1.441273 
1 1 1   18   27   48 o   3.8332   0.7281   0.1717   0.0569   0.1609   0.0781   0.1839   0.0832   3.7095   1.0209   3.9569   1.0385 -0.2474253 1.456222 
1 1 1   18   27   49 o   2.9418   0.7336   0.0931   0.0539   0.1004   0.0740   0.0849   0.0785   3.0140   1.0257   2.8696   1.0492 0.1443794 1.467256 
1 1 1   18   27   50 o   2.0078   0.6303  -0.0148   0.0510  -0.0353   0.0705   0.0077   0.0740   1.8485   0.8451   2.1671   0.9353 -0.3185817 1.260526 
1 1 1   18   27   51 o   5.2918   0.4748   0.2921   0.0499   0.3469   0.0750   0.2486   0.0668   5.7388   0.6534   4.8448   0.6892 0.8939800 0.9496490 
1 1 1   18   27   52 o   3.3870   0.6547   0.1313   0.0458   0.1459   0.0647   0.1167   0.0649   3.5751   0.9036   3.1990   0.9477 0.3761621 1.309409 
1 1 1   18   27   53 o   2.3728   0.6488   0.0319   0.0478  -0.0224   0.0663   0.0903   0.0688   1.8620   0.8403   2.8835   0.9889 -1.021435 1.297691 
1 1 1   18   27   54 o   2.3205   0.6162   0.0264   0.0457   0.0971   0.0629  -0.0530   0.0666   2.9486   0.9440   1.6925   0.7921 1.256096 1.232308 
1 1 1   18   28    0 o   26.479   0.8924   7.0998   0.6651   7.0998   0.6651   7.0998   0.6651   26.479   1.2621   26.479   1.2621 0.000000 0.000000 
1 1 1   18   28    1 o   19.314   1.0276   3.7915   0.3964   3.5749   0.5606   4.0082   0.5606   18.753   1.4948   19.875   1.4104 -1.121634 2.055113 
1 1 1   18   28    2 o   7.6544   1.9507   0.5330   0.3844   0.4234   0.5407   0.6450   0.5466   7.2235   2.7316   8.0853   2.7857 -0.8618655 3.901474 
1 1 1   18   28    3 o   18.138   1.0542   3.3342   0.3818   3.6018   0.5567   3.0966   0.5246   18.825   1.4787   17.451   1.5031 1.374552 2.108475 
1 1 1   18   28    4 o   41.076   0.5971   16.923   0.4871   17.298   0.7373   16.632   0.6487   41.467   0.8891   40.685   0.7973 0.7825317 1.194189 
1 1 1   18   28    5 o   11.933   1.5830   1.5209   0.3633   1.5313   0.5321   1.5118   0.4972   11.952   2.3085   11.914   2.1668 0.3835773E-01 3.166085 
1 1 1   18   28    6 o   30.434   0.6717   9.3106   0.4080   9.5754   0.5996   9.0823   0.5569   30.831   0.9724   30.036   0.9270 0.7943573 1.343472 
1 1 1   18   28    7 o   16.530   1.1188   2.7811   0.3695   2.9295   0.5372   2.6479   0.5090   16.947   1.5849   16.114   1.5795 0.8338757 2.237624 
1 1 1   18   28    8 o   27.331   0.7291   7.5306   0.3981   8.0334   0.5699   7.0513   0.5564   28.227   1.0094   26.436   1.0524 1.791117 1.458259 
1 1 1   18   28    9 o   16.196   1.1007   2.6748   0.3562   2.7039   0.5163   2.6483   0.4920   16.274   1.5864   16.118   1.5263 0.1559143 2.201421 
1 1 1   18   28   10 o   25.315   0.7281   6.4568   0.3683   6.7084   0.5346   6.2295   0.5082   25.782   1.0368   24.848   1.0225 0.9342289 1.456208 
1 1 1   18   28   11 o   15.315   1.1434   2.4222   0.3449   1.9512   0.4882   2.8916   0.4874   13.779   1.7715   16.850   1.4461 -3.070820 2.286794 
1 1 1   18   28   12 o   19.512   0.8668   3.8647   0.3377   3.6205   0.4790   4.1059   0.4761   18.889   1.2680   20.135   1.1822 -1.245424 1.733627 
1 1 1   18   28   13 o   14.161   1.1506   2.0700   0.3229   1.7708   0.4597   2.3613   0.4536   13.116   1.7523   15.206   1.4915 -2.089677 2.301114 
1 1 1   18   28   14 o   15.321   1.0454   2.3987   0.3199   2.4049   0.4644   2.3931   0.4414   15.332   1.5146   15.310   1.4413 0.2113152E-01 2.090810 
1 1 1   18   28   15 o   29.911   0.6662   9.0178   0.3960   9.1568   0.5963   8.9081   0.5298   30.102   0.9904   29.720   0.8913 0.3822422 1.332369 
1 1 1   18   28   16 o   9.0105   1.7832   0.9008   0.3348   0.8215   0.4860   0.9726   0.4620   8.6490   2.6004   9.3719   2.4407 -0.7229300 3.566426 
1 1 1   18   28   17 o   12.713   1.2580   1.7493   0.3004   2.1154   0.4097   1.3240   0.4416   14.365   1.4261   11.061   2.0729 3.303880 2.516095 
1 1 1   18   28   18 o   30.103   0.6459   9.1824   0.3818   9.2783   0.4966   9.0438   0.5970   30.327   0.8188   29.878   0.9991 0.4493999 1.291702 
1 1 1   18   28   19 o   14.594   1.0371   2.2090   0.3003   2.4206   0.4145   1.9754   0.4356   15.367   1.3488   13.820   1.5758 1.546432 2.074233 
1 1 1   18   28   20 o   7.1184   1.6922   0.5018   0.2967   0.2672   0.4126   0.7529   0.4268   6.0040   2.3572   8.2329   2.4285 -2.228916 3.384356 
1 1 1   18   28   21 o   12.389   1.0953   1.6116   0.2675   1.7974   0.3651   1.3962   0.3932   13.215   1.3815   11.563   1.7001 1.652167 2.190629 
1 1 1   18   28   22 o   21.034   0.6332   4.4889   0.2660   4.6659   0.3718   4.3031   0.3808   21.468   0.8658   20.599   0.9243 0.8692055 1.266454 
1 1 1   18   28   23 o   15.524   0.8035   2.4658   0.2483   2.7820   0.3565   2.1678   0.3461   16.508   1.0797   14.540   1.1901 1.967710 1.606920 
1 1 1   18   28   24 o   5.8673   1.4301   0.2606   0.2362  -0.0985   0.3323   0.6271   0.3358   4.2519   1.9011   7.4827   2.1369 -3.230772 2.860157 
1 1 1   18   28   25 o   7.1435   1.4894   0.5708   0.2276   0.5394   0.3226   0.6019   0.3210   6.9644   2.1236   7.3225   2.0890 -0.3581591 2.978818 
1 1 1   18   28   26 o   12.675   0.8893   1.6697   0.2232   1.9609   0.3189   1.3902   0.3124   13.796   1.1558   11.554   1.3519 2.241896 1.778666 
1 1 1   18   28   27 o   4.6942   1.3431   0.1143   0.2004   0.2485   0.2910  -0.0067   0.2763   5.2752   2.0013   4.1132   1.7918 1.161952 2.686244 
1 1 1   18   28   28 o   5.0146   1.3205   0.2307   0.1773   0.1904   0.2391   0.2799   0.2641   4.7225   1.8076   5.3067   1.9256 -0.5841789 2.641055 
1 1 1   18   28   29 o   4.6949   1.2694   0.1928   0.1657   0.2032   0.2216   0.1797   0.2494   4.6958   1.7549   4.6940   1.8346 0.1816750E-02 2.538834 
1 1 1   18   28   30 o   12.924   0.6545   1.7330   0.1677   1.8483   0.2279   1.5969   0.2475   13.426   0.8488   12.422   0.9964 1.004133 1.308901 
1 1 1   18   28   31 o   16.578   0.5463   2.8330   0.1797   3.0470   0.2457   2.5871   0.2634   17.285   0.7108   15.871   0.8299 1.413987 1.092657 
1 1 1   18   28   32 o   12.177   0.7200   1.5551   0.1748   1.4466   0.2507   1.6576   0.2437   11.736   1.0682   12.618   0.9657 -0.8823214 1.440047 
1 1 1   18   28   33 o   5.5241   1.1627   0.3593   0.1436   0.4546   0.1928   0.2406   0.2153   6.2720   1.5452   4.7761   1.7378 1.495903 2.325428 
1 1 1   18   28   34 o   6.6341   1.0694   0.5048   0.1384   0.4516   0.1854   0.5716   0.2080   6.2412   1.5017   7.0271   1.5229 -0.7858787 2.138734 
1 1 1   18   28   35 o   8.5246   0.8268   0.7917   0.1376   0.8205   0.1791   0.7502   0.2151   8.7923   1.0185   8.2570   1.3028 0.5352278 1.653685 
1 1 1   18   28   36 o   15.885   0.4332   2.5848   0.1376   2.5410   0.1951   2.6282   0.1941   15.747   0.6195   16.024   0.6058 -0.2762814 0.8664471 
1 1 1   18   28   37 o   7.9565   0.7070   0.6886   0.1103   0.7901   0.1512   0.5731   0.1614   8.6562   0.8736   7.2568   1.1118 1.399348 1.413955 
1 1 1   18   28   38 o   3.0334   0.9499  -0.0009   0.1128   0.0190   0.1450  -0.0313   0.1797   3.0037   1.3030   3.0631   1.3825 -0.5934691E-01 1.899794 
1 1 1   18   28   39 o   7.9782   0.6249   0.6958   0.0977   0.7945   0.1333   0.5811   0.1436   8.6689   0.7687   7.2876   0.9853 1.381372 1.249706 
1 1 1   18   28   40 o   10.076   0.4620   1.0622   0.0930   1.0059   0.1282   1.1246   0.1351   9.7946   0.6545   10.358   0.6523 -0.5635738 0.9240570 
1 1 1   18   28   41 o   7.4017   0.5792   0.6020   0.0842   0.6757   0.1146   0.5155   0.1242   7.9671   0.7190   6.8363   0.9084 1.130847 1.158473 
1 1 1   18   28   42 o   3.3426   0.8726   0.1196   0.0807   0.1716   0.1091   0.0567   0.1200   3.7663   1.2454   2.9189   1.2225 0.8473372 1.745128 
1 1 1   18   28   43 o   3.7560   0.8489   0.1704   0.0738   0.2068   0.1008   0.1283   0.1083   4.1319   1.1679   3.3801   1.2322 0.7518427 1.697722 
1 1 1   18   28   44 o   2.5957   0.7745   0.0249   0.0713   0.0753   0.0989  -0.0298   0.1030   2.9045   1.1495   2.2869   1.0384 0.6175456 1.549048 
1 1 1   18   28   45 o   3.4431   0.7979   0.1387   0.0642   0.1594   0.0874   0.1144   0.0946   3.6687   1.1023   3.2174   1.1539 0.4513128 1.595783 
1 1 1   18   28   46 o   3.5480   0.7465   0.1474   0.0606   0.2038   0.0832   0.0837   0.0885   4.1840   1.0053   2.9120   1.1037 1.272026 1.492949 
1 1 1   18   28   47 o   4.1076   0.6638   0.1978   0.0574   0.2859   0.0794   0.1017   0.0830   5.1602   0.7694   3.0551   1.0820 2.105069 1.327681 
1 1 1   18   28   48 o   2.9797   0.7518   0.0930   0.0590   0.1299   0.0795   0.0475   0.0882   3.3488   1.0602   2.6106   1.0661 0.7381656 1.503513 
1 1 1   18   28   49 o   2.4959   0.7003   0.0470   0.0525   0.0286   0.0729   0.0668   0.0758   2.3154   0.9604   2.6764   1.0195 -0.3610871 1.400564 
1 1 1   18   28   50 o   2.6477   0.6773   0.0612   0.0508   0.1156   0.0697  -0.0003   0.0741   3.1817   0.9904   2.1137   0.9242 1.068028 1.354650 
1 1 1   18   28   51 o   2.0067   0.6250  -0.0082   0.0492  -0.0273   0.0698   0.0105   0.0693   1.8837   0.8552   2.1297   0.9118 -0.2460488 1.250091 
1 1 1   18   28   52 o   4.2388   0.4826   0.1908   0.0399   0.1703   0.0540   0.2156   0.0593   3.9539   0.7089   4.5236   0.6552 -0.5697613 0.9652930 
1 1 1   18   29    0 o   9.0046   2.2174   1.0925   0.5094   1.0925   0.5094   1.0925   0.5094   9.0046   3.1359   9.0046   3.1359 0.000000 0.000000 
1 1 1   18   29    1 o   8.2021   1.9439   0.7032   0.3815   0.5042   0.5894   0.8466   0.5005   7.5922   2.8571   8.8121   2.6365 -1.219919 3.887712 
1 1 1   18   29    2 o   12.911   1.3769   1.7311   0.3555   1.7272   0.5072   1.7349   0.4984   12.892   1.9671   12.930   1.9272 -0.3837776E-01 2.753870 
1 1 1   18   29    3 f   6.3011   1.8080   0.2168   0.3556   0.1727   0.5012   0.2615   0.5047   6.1489   2.5308   6.4532   2.5829 -0.3043098 3.616088 
1 1 1   18   29    4 o   14.272   1.2925   2.1207   0.3664   2.3384   0.5098   1.8881   0.5268   15.069   1.6915   13.475   1.9548 1.593886 2.585066 
1 1 1   18   29    5 o   6.9354   1.8674   0.3650   0.3665   0.5882   0.5338   0.1661   0.5040   7.7365   2.7442   6.1343   2.5333 1.602148 3.734712 
1 1 1   18   29    6 o   8.8892   1.7796   0.8669   0.3300   0.9192   0.4856   0.8220   0.4499   9.1221   2.5587   8.6564   2.4740 0.4657049 3.559169 
1 1 1   18   29    7 o   15.145   1.0964   2.3608   0.3313   2.2140   0.4742   2.5008   0.4630   14.666   1.6166   15.623   1.4816 -0.9568624 2.192836 
1 1 1   18   29    8 o   15.322   1.0877   2.4071   0.3329   2.2617   0.4599   2.5673   0.4826   14.834   1.5500   15.811   1.5263 -0.9767847 2.175377 
1 1 1   18   29    9 o   6.0587   1.7105   0.2305   0.3155   0.1327   0.4595   0.3178   0.4341   5.7897   2.4065   6.3277   2.4314 -0.5380440 3.420985 
1 1 1   18   29   10 o   11.166   1.4649   1.3272   0.3192   1.5569   0.4677   1.1269   0.4367   12.201   1.9165   10.131   2.2160 2.069402 2.929806 
1 1 1   18   29   11 o   24.307   0.7346   5.9910   0.3571   5.9490   0.5043   6.0333   0.5057   24.221   1.0411   24.393   1.0366 -0.1723595 1.469197 
1 1 1   18   29   12 o   16.510   1.0279   2.7980   0.3385   2.5305   0.4691   3.0887   0.4890   15.674   1.4965   17.345   1.4096 -1.671209 2.055791 
1 1 1   18   29   13 o   8.5328   1.8530   0.7987   0.3515   0.9990   0.5083   0.6152   0.4865   9.4007   2.6117   7.6649   2.6292 1.735820 3.705927 
1 1 1   18   29   14 o   19.659   0.9132   3.9216   0.3573   4.4840   0.5330   3.4625   0.4816   20.935   1.2729   18.384   1.3098 2.550844 1.826440 
1 1 1   18   29   15 o   28.003   0.6810   7.9411   0.3801   8.0503   0.5628   7.8495   0.5154   28.165   0.9991   27.840   0.9256 0.3247318 1.361967 
1 1 1   18   29   16 o   7.4004   1.7650   0.5717   0.3152   0.7400   0.4497   0.4090   0.4419   8.1440   2.5119   6.6567   2.4801 1.487278 3.529917 
1 1 1   18   29   17 o   5.2313   1.5405   0.1065   0.2683   0.0499   0.3769   0.1647   0.3819   5.0175   2.1368   5.4450   2.2198 -0.4275732 3.081095 
1 1 1   18   29   18 o   6.1278   1.5586   0.3286   0.2570   0.5591   0.3665   0.1057   0.3604   7.1491   2.2785   5.1064   2.1274 2.042699 3.117286 
1 1 1   18   29   19 o   12.374   0.9528   1.6028   0.2324   1.7614   0.3149   1.4129   0.3445   13.097   1.2021   11.652   1.4785 1.445041 1.905501 
1 1 1   18   29   20 o   15.887   0.7394   2.6396   0.2291   3.0228   0.3082   2.1669   0.3424   17.251   0.8933   14.524   1.1786 2.727844 1.478859 
1 1 1   18   29   21 o   6.8442   1.4345   0.5244   0.2115   0.5800   0.2821   0.4530   0.3195   7.2121   1.9208   6.4763   2.1310 0.7357712 2.868901 
1 1 1   18   29   22 o   5.6294   1.4206   0.2940   0.2048   0.1781   0.2734   0.4421   0.3091   4.8833   1.9183   6.3755   2.0960 -1.492207 2.841284 
1 1 1   18   29   23 o   13.537   0.7478   1.8987   0.2000   1.9945   0.2677   1.7775   0.3011   13.960   0.9587   13.114   1.1479 0.8463717 1.495557 
1 1 1   18   29   24 o   6.3185   1.3678   0.4372   0.1948   0.2932   0.2673   0.6006   0.2846   5.3959   1.9389   7.2411   1.9297 -1.845252 2.735545 
1 1 1   18   29   25 o   10.605   0.8871   1.1876   0.1862   1.3633   0.2621   1.0083   0.2647   11.444   1.1449   9.7658   1.3553 1.678739 1.774166 
1 1 1   18   29   26 o   7.8621   1.1791   0.7063   0.1826   0.8580   0.2483   0.5276   0.2694   8.9788   1.3827   6.7454   1.9103 2.233374 2.358170 
1 1 1   18   29   27 o   5.1814   1.2514   0.2770   0.1665   0.4190   0.2273   0.1125   0.2447   6.0460   1.7685   4.3167   1.7710 1.729335 2.502858 
1 1 1   18   29   28 o   14.795   0.6132   2.2596   0.1808   2.4928   0.2567   2.0301   0.2546   15.575   0.8240   14.015   0.9084 1.560261 1.226396 
1 1 1   18   29   29 o   4.7228   1.2666   0.2094   0.1680   0.2887   0.2371   0.1294   0.2381   5.1435   1.8286   4.3021   1.7531 0.8414297 2.533237 
1 1 1   18   29   30 o   4.4833   1.2218   0.1838   0.1570   0.2429   0.2198   0.1222   0.2243   4.7986   1.7549   4.1680   1.7005 0.6306033 2.443642 
1 1 1   18   29   31 o   3.8158   1.1490   0.0590   0.1532   0.0660   0.2304   0.0534   0.2051   3.9228   1.6707   3.7087   1.5779 0.2140377 2.298013 
1 1 1   18   29   32 o   8.1467   0.7761   0.7098   0.1252   0.7046   0.1657   0.7167   0.1910   8.1503   1.0166   8.1431   1.1729 0.7184982E-02 1.552145 
1 1 1   18   29   33 o   9.5068   0.6593   0.9516   0.1233   0.9422   0.1605   0.9651   0.1927   9.4940   0.8453   9.5196   1.0120 -0.2557468E-01 1.318551 
1 1 1   18   29   34 o   11.607   0.5675   1.4448   0.1278   1.6950   0.1728   1.1430   0.1898   12.819   0.6741   10.395   0.9130 2.424062 1.134942 
1 1 1   18   29   35 o   12.930   0.4293   1.7164   0.1097   1.6951   0.1443   1.7458   0.1690   12.861   0.5610   12.998   0.6501 -0.1371984 0.8586897 
1 1 1   18   29   36 o   6.7727   0.8217   0.5119   0.1083   0.4494   0.1430   0.5959   0.1658   6.2434   1.1878   7.3020   1.1356 -1.058671 1.643324 
1 1 1   18   29   37 o   3.3282   0.9767   0.0747   0.1058   0.0294   0.1376   0.1403   0.1656   2.9395   1.2722   3.7169   1.4825 -0.7773988 1.953485 
1 1 1   18   29   38 o   5.2449   0.9218   0.3380   0.0953   0.3107   0.1243   0.3769   0.1485   5.0330   1.2414   5.4568   1.3629 -0.4238882 1.843524 
1 1 1   18   29   39 o   4.2139   0.9803   0.2178   0.0951   0.1712   0.1236   0.2858   0.1491   3.7612   1.3217   4.6667   1.4481 -0.9055772 1.960596 
1 1 1   18   29   40 o   9.5333   0.4456   0.9575   0.0846   1.0312   0.1178   0.8791   0.1215   9.9394   0.5925   9.1272   0.6658 0.8122358 0.8912363 
1 1 1   18   29   41 o   3.4286   0.9141   0.1284   0.0868   0.0939   0.1259   0.1597   0.1199   3.1928   1.2851   3.6644   1.3004 -0.4715867 1.828208 
1 1 1   18   29   42 f   7.7825   0.4817   0.6464   0.0741   0.7410   0.1034   0.5467   0.1061   8.4125   0.6146   7.1526   0.7418 1.259896 0.9633545 
1 1 1   18   29   43 o   3.8514   0.8285   0.1788   0.0695   0.1731   0.0979   0.1847   0.0987   3.7922   1.1722   3.9107   1.1711 -0.1185048 1.656983 
1 1 1   18   29   44 o   2.5849   0.7616   0.0279   0.0671  -0.0182   0.0913   0.0819   0.0988   2.2140   0.9930   2.9559   1.1551 -0.7418339 1.523246 
1 1 1   18   29   45 o   4.4095   0.6595   0.2218   0.0564   0.2007   0.0795   0.2433   0.0801   4.1716   0.9699   4.6473   0.8939 -0.4756627 1.319037 
1 1 1   18   29   46 o   2.2728   0.6841   0.0117   0.0559   0.0442   0.0779  -0.0229   0.0804   2.4920   1.0074   2.0535   0.9258 0.4384971 1.368256 
1 1 1   18   29   47 o   2.4259   0.6865   0.0399   0.0518   0.0683   0.0717   0.0088   0.0750   2.6636   0.9977   2.1881   0.9432 0.4754465 1.372982 
1 1 1   18   29   48 o   3.3093   0.6421   0.1202   0.0494   0.2017   0.0702   0.0402   0.0696   4.2404   0.8575   2.3782   0.9560 1.862151 1.284209 
1 1 1   18   29   49 o   2.2092   0.6293   0.0287   0.0437   0.0047   0.0614   0.0534   0.0622   1.9799   0.8532   2.4385   0.9254 -0.4585633 1.258692 
1 1 1   18   29   50 o   3.1961   0.5598   0.1130   0.0403   0.0427   0.0581   0.1784   0.0561   2.2865   0.8872   4.1056   0.6829 -1.819124 1.119583 
1 1 1   18   30    0 o   4.4211   1.8864   0.2330   0.4208   0.2330   0.4208   0.2330   0.4208   4.4211   2.6678   4.4211   2.6678 0.000000 0.000000 
1 1 1   18   30    1 o   19.858   0.7915   4.0078   0.3140   4.2860   0.4535   3.7516   0.4352   20.523   1.1049   19.193   1.1336 1.330748 1.583045 
1 1 1   18   30    2 f   6.1876   1.6923   0.2740   0.3142  -0.0182   0.4812   0.4912   0.4149   5.4171   2.3622   6.9581   2.4241 -1.541029 3.384698 
1 1 1   18   30    3 o   4.8977   1.5175  -0.0879   0.2923   0.1123   0.4099  -0.2947   0.4168   5.4325   2.2665   4.3630   2.0185 1.069442 3.035043 
1 1 1   18   30    4 o   13.218   1.1398   1.8229   0.2989   2.0676   0.4215   1.5751   0.4241   14.151   1.4892   12.285   1.7260 1.866115 2.279667 
1 1 1   18   30    5 f   5.0489   1.5726  -0.0591   0.3069  -0.0503   0.4125  -0.0701   0.4592   4.9422   2.1709   5.1556   2.2758 -0.2134857 3.145139 
1 1 1   18   30    6 o   12.934   1.1605   1.7432   0.2998   1.8093   0.4192   1.6739   0.4289   13.202   1.5876   12.667   1.6930 0.5354576 2.320965 
1 1 1   18   30    7 o   9.8472   1.5152   1.0790   0.3012   0.6484   0.4258   1.5102   0.4260   7.6939   2.4562   12.001   1.7751 -4.306581 3.030464 
1 1 1   18   30    8 o   25.118   0.6732   6.4009   0.3379   6.3665   0.4879   6.4327   0.4683   25.044   0.9741   25.191   0.9295 -0.1464520 1.346444 
1 1 1   18   30    9 o   9.0138   1.7407   0.9230   0.3241   1.0310   0.4586   0.8153   0.4580   9.5359   2.4037   8.4918   2.5183 1.044157 3.481342 
1 1 1   18   30   10 o   8.5819   1.6772   0.8295   0.2981   0.9351   0.4314   0.7330   0.4124   9.0848   2.3554   8.0789   2.3882 1.005967 3.354310 
1 1 1   18   30   11 o   8.4935   1.6435   0.8151   0.2873   0.8631   0.4148   0.7710   0.3981   8.7246   2.3319   8.2625   2.3166 0.4621305 3.287018 
1 1 1   18   30   12 o   9.2270   1.4187   0.9448   0.2548   0.8501   0.3600   1.0398   0.3606   8.7196   2.0887   9.7344   1.9206 -1.014832 2.837425 
1 1 1   18   30   13 o   6.8448   1.4822   0.4635   0.2454   0.1487   0.3356   0.8250   0.3596   5.1192   2.0829   8.5703   2.1094 -3.451086 2.964473 
1 1 1   18   30   14 o   5.4795   1.4761   0.2389   0.2292   0.1187   0.3214   0.3632   0.3270   4.9193   2.0261   6.0398   2.1472 -1.120550 2.952178 
1 1 1   18   30   15 o   7.9893   1.4086   0.7134   0.2248   0.7870   0.3234   0.6446   0.3128   8.3976   1.9593   7.5809   2.0244 0.8167582 2.817265 
1 1 1   18   30   16 o   10.826   1.0568   1.2465   0.2178   0.9353   0.3013   1.5869   0.3151   9.2690   1.6877   12.384   1.2724 -3.114540 2.113552 
1 1 1   18   30   17 o   5.4287   1.3514   0.2234   0.2101  -0.0916   0.3007   0.5235   0.2935   4.0233   1.8034   6.8341   2.0131 -2.810869 2.702769 
1 1 1   18   30   18 o   10.991   0.9599   1.2597   0.2105   1.2022   0.2859   1.3278   0.3111   10.727   1.3327   11.255   1.3819 -0.5282173 1.919892 
1 1 1   18   30   19 o   12.396   0.8287   1.5940   0.2054   1.6625   0.2940   1.5287   0.2870   12.660   1.1611   12.132   1.1827 0.5282183 1.657387 
1 1 1   18   30   20 o   14.510   0.6929   2.1650   0.2008   2.1867   0.2921   2.1456   0.2765   14.570   1.0024   14.451   0.9568 0.1188879 1.385782 
1 1 1   18   30   21 o   4.3058   1.2520   0.0868   0.1743   0.0072   0.2340   0.1861   0.2614   3.8277   1.6579   4.7840   1.8766 -0.9563487 2.504062 
1 1 1   18   30   22 o   22.102   0.4366   4.9550   0.1925   5.3690   0.2729   4.5446   0.2717   23.034   0.5923   21.170   0.6417 1.863758 0.8732783 
1 1 1   18   30   23 o   7.1598   1.1630   0.5836   0.1629   0.5970   0.2209   0.5676   0.2410   7.2893   1.5605   7.0304   1.7249 0.2589040 2.326024 
1 1 1   18   30   24 o   9.3626   0.8533   0.9359   0.1581   1.0188   0.2160   0.8401   0.2321   9.8591   1.0953   8.8662   1.3087 0.9929123 1.706591 
1 1 1   18   30   25 o   4.1602   1.1841   0.1257   0.1513   0.1536   0.1999   0.0884   0.2313   4.2356   1.6454   4.0848   1.7033 0.1507869 2.368269 
1 1 1   18   30   26 o   6.8843   1.0854   0.5383   0.1453   0.4824   0.1950   0.6080   0.2179   6.4818   1.5276   7.2868   1.5424 -0.8050280 2.170860 
1 1 1   18   30   27 o   7.8907   0.8995   0.6910   0.1358   0.7533   0.1820   0.6127   0.2041   8.4302   1.0794   7.3512   1.4393 1.078964 1.799080 
1 1 1   18   30   28 o   9.4883   0.7225   0.9604   0.1354   1.1116   0.1900   0.8043   0.1930   10.302   0.9220   8.6743   1.1125 1.627934 1.444955 
1 1 1   18   30   29 o   4.1886   1.1104   0.1747   0.1273   0.2151   0.1739   0.1281   0.1868   4.4342   1.5668   3.9429   1.5738 0.4913080 2.220770 
1 1 1   18   30   30 f   6.9937   0.9740   0.5662   0.1321   0.4760   0.1964   0.6409   0.1786   6.3090   1.5626   7.6784   1.1631 -1.369427 1.947934 
1 1 1   18   30   31 o   6.5164   0.9200   0.4859   0.1157   0.4516   0.1603   0.5232   0.1671   6.2565   1.3221   6.7763   1.2798 -0.5197377 1.840047 
1 1 1   18   30   32 o   2.5676   0.8504  -0.1286   0.1092  -0.1977   0.1461  -0.0412   0.1643   2.2241   1.0754   2.9111   1.3176 -0.6870492 1.700709 
1 1 1   18   30   33 o   9.0744   0.6192   0.8821   0.1121   0.8197   0.1597   0.9426   0.1573   8.7313   0.9144   9.4174   0.8351 -0.6861620 1.238368 
1 1 1   18   30   34 o   3.8401   0.9967   0.1681   0.1003   0.1671   0.1394   0.1692   0.1444   3.8270   1.3979   3.8532   1.4212 -0.2618957E-01 1.993473 
1 1 1   18   30   35 o   3.7653   0.9606   0.1676   0.0930   0.1507   0.1327   0.1839   0.1304   3.6391   1.3582   3.8916   1.3587 -0.2524314 1.921154 
1 1 1   18   30   36 o   5.0720   0.8719   0.2999   0.0876   0.2167   0.1124   0.4287   0.1400   4.1897   1.2487   5.9543   1.2173 -1.764590 1.743838 
1 1 1   18   30   37 o   6.8158   0.5665   0.5027   0.0769   0.5147   0.1050   0.4888   0.1129   6.9303   0.7578   6.7014   0.8424 0.2288399 1.133043 
1 1 1   18   30   38 o   3.2104   0.8405   0.1073   0.0741   0.1515   0.1025   0.0590   0.1071   3.5780   1.2071   2.8429   1.1700 0.7351022 1.681076 
1 1 1   18   30   39 o   3.9907   0.8120   0.1926   0.0689   0.2183   0.0952   0.1644   0.0998   4.2788   1.1051   3.7027   1.1901 0.5760679 1.624027 
1 1 1   18   30   40 o   2.6909   0.7910   0.0453   0.0705   0.0578   0.0958   0.0306   0.1041   2.7489   1.1149   2.6328   1.1223 0.1160636 1.581924 
1 1 1   18   30   41 o   2.4152   0.7448   0.0076   0.0679   0.0193   0.0922  -0.0061   0.1005   2.4482   1.0502   2.3821   1.0563 0.6607318E-01 1.489525 
1 1 1   18   30   42 o   3.7890   0.7751   0.1706   0.0643   0.2191   0.0899   0.1200   0.0919   4.3172   1.0500   3.2607   1.1404 1.056478 1.550188 
1 1 1   18   30   43 o   2.4208   0.7430   0.0107   0.0664   0.0013   0.0895   0.0222   0.0991   2.3075   1.0123   2.5341   1.0880 -0.2265689 1.486087 
1 1 1   18   30   44 o   4.5344   0.6242   0.2300   0.0553   0.1843   0.0775   0.2774   0.0789   3.9901   0.9770   5.0787   0.7772 -1.088616 1.248488 
1 1 1   18   30   45 o   2.9975   0.7093   0.0892   0.0560   0.1604   0.0785   0.0156   0.0798   3.7023   1.0255   2.2927   0.9802 1.409624 1.418608 
1 1 1   18   30   46 o   2.7550   0.6704   0.0709   0.0491   0.1304   0.0700   0.0134   0.0689   3.3632   0.9811   2.1468   0.9138 1.216339 1.340761 
1 1 1   18   30   47 o   4.6520   0.4432   0.2292   0.0406   0.1885   0.0579   0.2687   0.0570   4.2194   0.6862   5.0846   0.5609 -0.8652172 0.8863074 
1 1 1   18   30   48 o   2.1901   0.6126   0.0346   0.0401   0.0464   0.0551   0.0213   0.0584   2.2989   0.8715   2.0812   0.8611 0.2177234 1.225122 
1 1 1   18   31    0 o   5.0367   1.8637   0.4004   0.3449   0.4004   0.3449   0.4004   0.3449   5.0367   2.6357   5.0367   2.6357 0.000000 0.000000 
1 1 1   18   31    1 o   19.410   0.6540   3.8262   0.2536   3.9413   0.3692   3.7234   0.3490   19.682   0.9380   19.139   0.9118 0.5427895 1.308099 
1 1 1   18   31    2 o   7.2481   1.5047   0.5739   0.2393   0.7785   0.3490   0.3922   0.3287   8.3107   2.0980   6.1854   2.1575 2.125279 3.009396 
1 1 1   18   31    3 o   9.9846   1.2943   1.0826   0.2519   1.0182   0.3653   1.1410   0.3479   9.5755   1.9750   10.394   1.6735 -0.8180342 2.588670 
1 1 1   18   31    4 o   7.2118   1.6108   0.5776   0.2699   0.3725   0.3973   0.7533   0.3678   6.2825   2.3493   8.1410   2.2045 -1.858521 3.221653 
1 1 1   18   31    5 o   4.4687   1.4046  -0.1101   0.2602  -0.3264   0.3868   0.0685   0.3516   4.0457   1.8962   4.8918   2.0728 -0.8461189 2.809291 
1 1 1   18   31    6 o   18.883   0.7463   3.6424   0.2807   3.7183   0.4184   3.5802   0.3785   19.044   1.0984   18.722   1.0107 0.3215313 1.492680 
1 1 1   18   31    7 f   11.379   1.1663   1.3725   0.2640   1.2089   0.3707   1.5411   0.3762   10.654   1.7397   12.104   1.5538 -1.450073 2.332549 
1 1 1   18   31    8 o   8.5079   1.3774   0.8193   0.2299   0.9208   0.3146   0.7030   0.3368   9.1502   1.7826   7.8656   2.1004 1.284655 2.754862 
1 1 1   18   31    9 o   8.3244   1.3111   0.7672   0.2220   0.4740   0.3095   1.0779   0.3186   6.5515   2.0945   10.097   1.5777 -3.545690 2.622177 
1 1 1   18   31   10 o   14.383   0.7501   2.1249   0.2158   2.1629   0.3052   2.0869   0.3050   14.515   1.0513   14.251   1.0703 0.2640877 1.500241 
1 1 1   18   31   11 o   5.9581   1.4236   0.3777   0.2023   0.4355   0.2911   0.3237   0.2813   6.2827   2.0335   5.6334   1.9927 0.6492858 2.847109 
1 1 1   18   31   12 o   18.613   0.5745   3.5283   0.2135   3.4903   0.3106   3.5622   0.2938   18.508   0.8392   18.719   0.7847 -0.2115860 1.148969 
1 1 1   18   31   13 o   8.5129   1.1943   0.7902   0.1994   0.9594   0.2938   0.6457   0.2715   9.4757   1.5501   7.5501   1.8173 1.925621 2.388567 
1 1 1   18   31   14 o   5.4616   1.3739   0.3073   0.1892   0.3194   0.2739   0.2962   0.2616   5.5422   1.9658   5.3809   1.9198 0.1612754 2.747777 
1 1 1   18   31   15 o   6.7162   1.3366   0.5249   0.1913   0.3978   0.2849   0.6293   0.2583   5.9869   2.0121   7.4454   1.7600 -1.458513 2.673203 
1 1 1   18   31   16 o   7.6877   1.1654   0.6583   0.1785   0.8624   0.2566   0.4671   0.2484   8.9898   1.4273   6.3855   1.8427 2.604304 2.330785 
1 1 1   18   31   17 o   8.1991   1.1138   0.7478   0.1759   0.8096   0.2535   0.6904   0.2441   8.5505   1.5385   7.8478   1.6109 0.7027569 2.227567 
1 1 1   18   31   18 o   13.255   0.6729   1.8145   0.1783   1.7717   0.2486   1.8600   0.2560   13.095   0.9492   13.415   0.9542 -0.3203831 1.345894 
1 1 1   18   31   19 o   4.2832   1.2215   0.1144   0.1648   0.2109   0.2363   0.0232   0.2298   4.7452   1.8026   3.8211   1.6489 0.9240563 2.442991 
1 1 1   18   31   20 o   4.0648   1.1591   0.0459   0.1604   0.2617   0.2301  -0.1582   0.2237   4.9896   1.7984   3.1400   1.4627 1.849606 2.318120 
1 1 1   18   31   21 o   6.2607   1.2210   0.4618   0.1579   0.4324   0.2327   0.4870   0.2151   6.0540   1.7948   6.4673   1.6558 -0.4132957 2.441966 
1 1 1   18   31   22 o   3.7978   1.1353   0.0596   0.1486   0.0434   0.2091   0.0762   0.2113   3.7164   1.5873   3.8792   1.6235 -0.1628196 2.270537 
1 1 1   18   31   23 o   18.739   0.4107   3.5814   0.1533   3.9515   0.2170   3.2131   0.2165   19.724   0.5502   17.754   0.6098 1.969393 0.8213255 
1 1 1   18   31   24 o   5.5946   1.0929   0.3588   0.1302   0.2446   0.1772   0.4928   0.1920   4.6736   1.5871   6.5156   1.5028 -1.841993 2.185719 
1 1 1   18   31   25 o   3.2848   1.0194  -0.0146   0.1293  -0.0742   0.1726   0.0616   0.1953   2.9131   1.3283   3.6566   1.5468 -0.7434361 2.038869 
1 1 1   18   31   26 o   6.7687   0.8969   0.5202   0.1173   0.6086   0.1612   0.4209   0.1709   7.5349   1.0697   6.0025   1.4398 1.532438 1.793737 
1 1 1   18   31   27 o   4.3494   1.0273   0.2087   0.1124   0.3046   0.1530   0.0965   0.1656   5.0851   1.4397   3.6136   1.4658 1.471422 2.054535 
1 1 1   18   31   28 o   4.1827   1.0364   0.1884   0.1090   0.1272   0.1484   0.2601   0.1606   3.6831   1.4203   4.6824   1.5097 -0.9992578 2.072800 
1 1 1   18   31   29 o   3.0402   0.9217  -0.0191   0.1122  -0.2033   0.1691   0.1257   0.1499   2.4315   1.1716   3.6489   1.4233 -1.217456 1.843462 
1 1 1   18   31   30 o   9.4605   0.5144   0.9354   0.0970   0.8970   0.1307   0.9823   0.1446   9.2587   0.7059   9.6622   0.7483 -0.4034328 1.028715 
1 1 1   18   31   31 o   8.1810   0.5658   0.7169   0.0921   0.7535   0.1269   0.6760   0.1341   8.4331   0.7522   7.9289   0.8454 0.5042825 1.131564 
1 1 1   18   31   32 o   2.9238   0.8909   0.0288   0.0952  -0.0183   0.1285   0.0861   0.1417   2.6027   1.1723   3.2449   1.3419 -0.6421192 1.781843 
1 1 1   18   31   33 o   8.6641   0.5035   0.7998   0.0870   0.8345   0.1208   0.7624   0.1255   8.8827   0.6799   8.4456   0.7429 0.4370623 1.007071 
1 1 1   18   31   34 o   4.1525   0.8620   0.2042   0.0834   0.0966   0.1157   0.3206   0.1203   3.1595   1.2457   5.1455   1.1918 -1.985957 1.724013 
1 1 1   18   31   35 o   3.0115   0.8432   0.0594   0.0850   0.1559   0.1131  -0.0659   0.1289   3.6245   1.2656   2.3985   1.1145 1.225954 1.686368 
1 1 1   18   31   36 o   8.2944   0.4495   0.7265   0.0739   0.8239   0.1041   0.6273   0.1051   8.8890   0.5854   7.6998   0.6822 1.189183 0.8989244 
1 1 1   18   31   37 o   7.7871   0.4499   0.6382   0.0697   0.5671   0.0982   0.7106   0.0991   7.3284   0.6698   8.2458   0.6008 -0.9174304 0.8997698 
1 1 1   18   31   38 o   2.7970   0.8063   0.0573   0.0717   0.0314   0.1018   0.0829   0.1011   2.6175   1.1126   2.9764   1.1672 -0.3589046 1.612514 
1 1 1   18   31   39 o   3.6393   0.8165   0.1580   0.0683   0.1193   0.1003   0.1915   0.0934   3.2795   1.1867   3.9991   1.1219 -0.7196217 1.633099 
1 1 1   18   31   40 o   2.5855   0.7213   0.0287   0.0623   0.1148   0.0870  -0.0617   0.0892   3.1990   1.1107   1.9720   0.9206 1.226941 1.442599 
1 1 1   18   31   41 o   6.6330   0.4154   0.4593   0.0550   0.4668   0.0760   0.4511   0.0798   6.6994   0.5669   6.5667   0.6074 0.1326776 0.8308502 
1 1 1   18   31   42 o   2.6504   0.7240   0.0616   0.0552   0.0393   0.0799   0.0819   0.0764   2.4717   1.0129   2.8290   1.0347 -0.3572338 1.447982 
1 1 1   18   31   43 o   3.6963   0.6450   0.1569   0.0483   0.1995   0.0684   0.1143   0.0684   4.2269   0.8388   3.1656   0.9800 1.061297 1.289997 
1 1 1   18   31   44 o   1.9642   0.6055  -0.0262   0.0491   0.0411   0.0683  -0.0977   0.0705   2.3744   0.9503   1.5539   0.7506 0.8204805 1.211015 
1 1 1   18   31   45 o   2.2609   0.6195   0.0201   0.0471   0.0866   0.0628  -0.0648   0.0710   2.8192   0.9451   1.7027   0.8012 1.116507 1.238971 
1 1 1   18   31   46 o   4.1119   0.4945   0.1815   0.0397   0.1637   0.0553   0.2003   0.0570   3.8624   0.7423   4.3614   0.6535 -0.4989724 0.9889694 
1 1 1   18   32    0 o   7.9277   1.8985   0.8679   0.3802   0.8679   0.3802   0.8679   0.3802   7.9277   2.6848   7.9277   2.6848 0.000000 0.000000 
1 1 1   18   32    1 o   8.0695   1.6112   0.7819   0.2714   0.7789   0.3853   0.7848   0.3823   8.0508   2.2862   8.0883   2.2709 -0.3749371E-01 3.222333 
1 1 1   18   32    2 o   10.081   1.2833   1.1440   0.2493   1.1626   0.3562   1.1262   0.3490   10.160   1.8185   10.001   1.8113 0.1586094 2.566625 
1 1 1   18   32    3 o   13.161   0.8444   1.8002   0.2205   1.5145   0.3016   2.1287   0.3233   12.015   1.2550   14.308   1.1299 -2.293027 1.688715 
1 1 1   18   32    4 o   8.4860   1.2817   0.8134   0.2157   1.0097   0.3070   0.6219   0.3032   9.6713   1.5873   7.3007   2.0128 2.370603 2.563376 
1 1 1   18   32    5 o   16.967   0.6471   2.9593   0.2193   3.0398   0.3048   2.8730   0.3156   17.220   0.8851   16.713   0.9442 0.5071735 1.294167 
1 1 1   18   32    6 o   9.1953   1.1001   0.9240   0.1970   0.8239   0.2770   1.0263   0.2801   8.5798   1.6743   9.8107   1.4274 -1.230975 2.200159 
1 1 1   18   32    7 o   5.4828   1.4083   0.2936   0.2071   0.4390   0.2927   0.1479   0.2930   6.2095   2.0396   4.7561   1.9426 1.453390 2.816653 
1 1 1   18   32    8 o   13.138   0.7342   1.7899   0.1928   1.7372   0.2739   1.8416   0.2715   12.937   1.0586   13.339   1.0176 -0.4016447 1.468381 
1 1 1   18   32    9 o   5.0515   1.3285   0.2408   0.1843   0.3366   0.2534   0.1334   0.2685   5.5491   1.8980   4.5539   1.8595 0.9952388 2.657083 
1 1 1   18   32   10 o   7.4493   1.2457   0.6401   0.1826   0.6732   0.2494   0.6018   0.2681   7.7057   1.6654   7.1930   1.8530 0.5127449 2.491378 
1 1 1   18   32   11 o   11.369   0.7795   1.3588   0.1761   1.2326   0.2547   1.4745   0.2438   10.826   1.1762   11.912   1.0232 -1.085917 1.559016 
1 1 1   18   32   12 o   4.0978   1.2174   0.0666   0.1698   0.1293   0.2486   0.0119   0.2324   4.3984   1.7918   3.7972   1.6486 0.6012731 2.434825 
1 1 1   18   32   13 o   5.1160   1.2697   0.2773   0.1622   0.3441   0.2341   0.2158   0.2248   5.5137   1.8242   4.7183   1.7667 0.7954373 2.539448 
1 1 1   18   32   14 o   9.5082   0.8533   0.9634   0.1616   0.8849   0.2310   1.0387   0.2262   9.0977   1.2697   9.9186   1.1404 -0.8208532 1.706654 
1 1 1   18   32   15 o   5.7564   1.2671   0.3856   0.1607   0.4097   0.2399   0.3660   0.2164   5.8970   1.8380   5.6158   1.7446 0.2811980 2.534185 
1 1 1   18   32   16 f   6.5814   1.1529   0.5041   0.1511   0.5314   0.2165   0.4781   0.2111   6.7630   1.6196   6.3999   1.6412 0.3630924 2.305738 
1 1 1   18   32   17 o   5.0610   1.2223   0.2884   0.1488   0.3060   0.2142   0.2720   0.2068   5.1771   1.7447   4.9448   1.7125 0.2322063 2.444663 
1 1 1   18   32   18 o   10.435   0.7213   1.1470   0.1503   1.1271   0.2058   1.1698   0.2200   10.352   0.9938   10.519   1.0458 -0.1666708 1.442688 
1 1 1   18   32   19 o   7.1775   1.0101   0.5920   0.1413   0.4438   0.2026   0.7327   0.1973   6.1149   1.6273   8.2400   1.1972 -2.125103 2.020263 
1 1 1   18   32   20 o   11.525   0.5959   1.3807   0.1370   1.5221   0.1979   1.2506   0.1899   12.104   0.8175   10.946   0.8673 1.158259 1.191873 
1 1 1   18   32   21 o   9.1519   0.7257   0.8884   0.1321   1.0225   0.1925   0.7689   0.1816   9.8276   0.9791   8.4762   1.0714 1.351390 1.451430 
1 1 1   18   32   22 o   15.309   0.4242   2.3986   0.1298   2.3643   0.1851   2.4317   0.1821   15.196   0.6092   15.422   0.5904 -0.2259579 0.8483697 
1 1 1   18   32   23 o   4.6092   1.0746   0.2416   0.1221   0.1259   0.1778   0.3449   0.1680   3.8456   1.5353   5.3728   1.5041 -1.527196 2.149279 
1 1 1   18   32   24 o   11.200   0.4886   1.2957   0.1090   1.2669   0.1470   1.3310   0.1624   11.077   0.6635   11.323   0.7173 -0.2463512 0.9771128 
1 1 1   18   32   25 o   7.7382   0.6904   0.6557   0.1045   0.7212   0.1397   0.5722   0.1576   8.2549   0.8459   7.2215   1.0913 1.033463 1.380782 
1 1 1   18   32   26 f   3.5000   0.9680   0.1132   0.0993   0.1464   0.1375   0.0770   0.1437   3.7127   1.3832   3.2874   1.3546 0.4253249 1.935987 
1 1 1   18   32   27 o   3.1609   0.9210   0.0705   0.0943   0.0479   0.1305   0.0952   0.1364   2.9980   1.2663   3.3238   1.3377 -0.3258226 1.841958 
1 1 1   18   32   28 o   2.6250   0.8367  -0.0244   0.0934  -0.0410   0.1302  -0.0067   0.1341   2.5319   1.1542   2.7181   1.2116 -0.1862488 1.673412 
1 1 1   18   32   29 o   2.6760   0.8359   0.0066   0.0880   0.0171   0.1214  -0.0050   0.1277   2.7050   1.1831   2.6469   1.1812 0.5812693E-01 1.671812 
1 1 1   18   32   30 o   2.5241   0.7945  -0.0412   0.0851  -0.1371   0.1165   0.0687   0.1247   2.0229   0.9742   3.0253   1.2554 -1.002414 1.589075 
1 1 1   18   32   31 o   3.1311   0.8835   0.0895   0.0845   0.1166   0.1147   0.0576   0.1248   3.3048   1.2558   2.9574   1.2430 0.3474727 1.766924 
1 1 1   18   32   32 o   8.6260   0.4913   0.7894   0.0847   0.7636   0.1206   0.8145   0.1189   8.4747   0.7116   8.7773   0.6776 -0.3026104 0.9825677 
1 1 1   18   32   33 o   10.900   0.3540   1.2407   0.0758   1.1257   0.1153   1.3281   0.1005   10.413   0.5537   11.387   0.4413 -0.9741859 0.7080470 
1 1 1   18   32   34 o   7.7044   0.4924   0.6323   0.0754   0.6683   0.1035   0.5915   0.1102   7.9680   0.6492   7.4407   0.7406 0.5272970 0.9848728 
1 1 1   18   32   35 o   3.3725   0.8374   0.1300   0.0701   0.1364   0.0984   0.1233   0.1000   3.4313   1.1819   3.3136   1.1866 0.1177180 1.674765 
1 1 1   18   32   36 o   3.1390   0.8153   0.1056   0.0672   0.1089   0.0937   0.1022   0.0964   3.1637   1.1471   3.1143   1.1588 0.4942822E-01 1.630514 
1 1 1   18   32   37 o   4.0745   0.8109   0.2001   0.0695   0.1687   0.0983   0.2315   0.0982   3.7469   1.1786   4.4022   1.1142 -0.6553557 1.621855 
1 1 1   18   32   38 o   3.2014   0.7596   0.1078   0.0618   0.1754   0.0884   0.0432   0.0863   3.8409   1.0961   2.5620   1.0518 1.278918 1.519139 
1 1 1   18   32   39 o   2.3272   0.6955  -0.0004   0.0597   0.0714   0.0863  -0.0662   0.0827   2.7898   1.0818   1.8645   0.8744 0.9253529 1.390997 
1 1 1   18   32   40 f   2.1685   0.6497   0.0029   0.0518   0.0524   0.0718  -0.0505   0.0747   2.5098   0.9839   1.8272   0.8488 0.6825817 1.299428 
1 1 1   18   32   41 o   2.2927   0.6686   0.0265   0.0503   0.0511   0.0717   0.0025   0.0706   2.4965   0.9818   2.0889   0.9079 0.4075646 1.337236 
1 1 1   18   32   42 o   2.1085   0.6198  -0.0068   0.0479   0.0665   0.0692  -0.0742   0.0664   2.6287   0.9811   1.5882   0.7577 1.040444 1.239617 
1 1 1   18   32   43 o   3.5198   0.5792   0.1308   0.0428   0.2111   0.0653   0.0703   0.0566   4.4473   0.7338   2.5923   0.8963 1.855021 1.158399 
1 1 1   18   32   44 o   4.1894   0.4531   0.1908   0.0356   0.2497   0.0504   0.1324   0.0502   4.9173   0.5130   3.4614   0.7469 1.455873 0.9061082 
1 1 1   18   33    0 o   7.3501   1.4382   0.6873   0.2583   0.6873   0.2583   0.6873   0.2583   7.3501   2.0339   7.3501   2.0339 0.000000 0.000000 
1 1 1   18   33    1 o   15.089   0.5994   2.3434   0.1806   2.4630   0.2642   2.2386   0.2474   15.445   0.8555   14.733   0.8397 0.7119703 1.198739 
1 1 1   18   33    2 f   4.7867   1.2727   0.2090   0.1739   0.0676   0.2498   0.3418   0.2422   4.1001   1.7427   5.4734   1.8553 -1.373315 2.545427 
1 1 1   18   33    3 o   15.535   0.6356   2.4921   0.1965   2.4152   0.2633   2.5888   0.2951   15.287   0.8612   15.782   0.9350 -0.4943895 1.271177 
1 1 1   18   33    4 o   4.7651   1.3697   0.1801   0.2049   0.1797   0.2945   0.1804   0.2853   4.7830   1.9495   4.7471   1.9245 0.3584719E-01 2.739367 
1 1 1   18   33    5 o   6.8460   1.3243   0.5626   0.1857   0.5511   0.2484   0.5771   0.2797   6.8052   1.7978   6.8867   1.9451 -0.8153915E-01 2.648669 
1 1 1   18   33    6 o   13.575   0.6995   1.9074   0.1886   1.7621   0.2495   2.1014   0.2881   12.996   0.9598   14.155   1.0178 -1.159413 1.398962 
1 1 1   18   33    7 o   4.4173   1.2447   0.1352   0.1754   0.2767   0.2408  -0.0244   0.2558   5.0584   1.8383   3.7761   1.6787 1.282229 2.489496 
1 1 1   18   33    8 o   9.4977   0.8888   0.9696   0.1686   0.9295   0.2306   1.0156   0.2470   9.2966   1.2401   9.6988   1.2736 -0.4021807 1.777587 
1 1 1   18   33    9 o   12.886   0.6280   1.7274   0.1617   1.7585   0.2251   1.6944   0.2324   13.018   0.8647   12.753   0.9110 0.2648993 1.256045 
1 1 1   18   33   10 o   5.9122   1.2375   0.4170   0.1564   0.4088   0.2161   0.4261   0.2267   5.8612   1.7274   5.9632   1.7725 -0.1019440 2.475006 
1 1 1   18   33   11 o   3.6818   1.1254   0.0306   0.1522   0.0602   0.2080  -0.0035   0.2234   3.7599   1.5937   3.6036   1.5894 0.1563189 2.250818 
1 1 1   18   33   12 f   3.1955   1.0197  -0.0593   0.1392  -0.0308   0.2011  -0.0854   0.1930   3.3263   1.4832   3.0648   1.3998 0.2614696 2.039418 
1 1 1   18   33   13 o   5.9329   1.0973   0.4153   0.1347   0.5263   0.1912   0.3057   0.1899   6.7538   1.4567   5.1119   1.6414 1.641918 2.194586 
1 1 1   18   33   14 o   5.7993   1.1231   0.4000   0.1340   0.4060   0.1904   0.3941   0.1887   5.8418   1.5883   5.7568   1.5883 0.8496380E-01 2.246198 
1 1 1   18   33   15 f   8.6069   0.7979   0.7993   0.1369   0.7869   0.2008   0.8102   0.1871   8.5157   1.1788   8.6982   1.0756 -0.1824722 1.595771 
1 1 1   18   33   16 o   5.4499   1.0815   0.3532   0.1287   0.2257   0.1836   0.4764   0.1805   4.5102   1.6086   6.3896   1.4461 -1.879383 2.163092 
1 1 1   18   33   17 f   6.1135   1.0224   0.4446   0.1251   0.3300   0.1790   0.5539   0.1748   5.2451   1.5782   6.9818   1.3004 -1.736654 2.044888 
1 1 1   18   33   18 o   5.4198   1.0867   0.3554   0.1250   0.4178   0.1739   0.2886   0.1799   5.9261   1.4721   4.9134   1.5990 1.012694 2.173412 
1 1 1   18   33   19 o   4.8970   1.0710   0.2878   0.1157   0.2648   0.1637   0.3106   0.1634   4.7153   1.5250   5.0787   1.5041 -0.3633599 2.141947 
1 1 1   18   33   20 o   3.7293   0.9953   0.1086   0.1108   0.2469   0.1606  -0.0170   0.1530   4.5482   1.5110   2.9103   1.2959 1.637819 1.990581 
1 1 1   18   33   21 o   12.072   0.4770   1.5058   0.1144   1.5949   0.1739   1.4378   0.1519   12.365   0.7033   11.779   0.6447 0.5857363 0.9540495 
1 1 1   18   33   22 o   3.1643   0.9438   0.0552   0.1025   0.0803   0.1458   0.0306   0.1442   3.3055   1.3634   3.0230   1.3054 0.2824938 1.887532 
1 1 1   18   33   23 o   5.2732   0.9253   0.3385   0.0972   0.3332   0.1381   0.3437   0.1370   5.2235   1.3201   5.3230   1.2969 -0.9944439E-01 1.850593 
1 1 1   18   33   24 o   3.0294   0.8905   0.0322   0.0967  -0.0845   0.1373   0.1470   0.1362   2.4268   1.1360   3.6321   1.3716 -1.205293 1.780956 
1 1 1   18   33   25 o   3.2533   0.9072   0.1027   0.0872   0.0798   0.1186   0.1296   0.1286   3.0573   1.2403   3.4493   1.3242 -0.3920302 1.814306 
1 1 1   18   33   26 o   3.8444   0.9099   0.1803   0.0845   0.2232   0.1158   0.1315   0.1234   4.2394   1.2684   3.4493   1.3049 0.7900305 1.819846 
1 1 1   18   33   27 o   3.5445   0.8946   0.1410   0.0822   0.0886   0.1139   0.1978   0.1187   3.0929   1.2308   3.9961   1.2987 -0.9031875 1.789270 
1 1 1   18   33   28 o   3.5114   0.8720   0.1430   0.0773   0.1757   0.1065   0.1066   0.1123   3.8065   1.2298   3.2163   1.2366 0.5901151 1.744046 
1 1 1   18   33   29 o   6.7703   0.5499   0.4952   0.0740   0.5392   0.1030   0.4483   0.1064   7.1139   0.7242   6.4267   0.8277 0.6872420 1.099814 
1 1 1   18   33   30 o   3.1108   0.8493   0.0931   0.0763   0.0565   0.1082   0.1293   0.1076   2.8349   1.1725   3.3867   1.2288 -0.5518484 1.698501 
1 1 1   18   33   31 o   6.3627   0.5662   0.4366   0.0720   0.4241   0.0990   0.4505   0.1048   6.2734   0.7892   6.4519   0.8119 -0.1785088 1.132316 
1 1 1   18   33   32 o   9.3199   0.3978   0.9129   0.0729   0.8373   0.1109   0.9703   0.0967   8.9385   0.6203   9.7012   0.4982 -0.7626362 0.7955951 
1 1 1   18   33   33 o   7.1812   0.5156   0.5504   0.0728   0.5529   0.0949   0.5468   0.1134   7.2439   0.6553   7.1185   0.7962 0.1254849 1.031238 
1 1 1   18   33   34 o   2.6463   0.7661   0.0481   0.0647   0.0615   0.0916   0.0348   0.0914   2.7464   1.0998   2.5461   1.0668 0.2002866 1.532148 
1 1 1   18   33   35 o   2.7926   0.7491   0.0664   0.0606   0.1184   0.0862   0.0156   0.0853   3.2338   1.1071   2.3514   1.0093 0.8823690 1.498114 
1 1 1   18   33   36 o   2.7469   0.7237   0.0737   0.0536   0.0873   0.0755   0.0599   0.0763   2.8788   1.0308   2.6150   1.0161 0.2637937 1.447388 
1 1 1   18   33   37 o   3.3907   0.6801   0.1322   0.0494   0.1648   0.0696   0.0992   0.0701   3.7927   0.9243   2.9886   0.9980 0.8040826 1.360285 
1 1 1   18   33   38 o   8.9606   0.2384   0.8352   0.0409   0.7350   0.0661   0.8973   0.0520   8.4935   0.3890   9.4278   0.2758 -0.9343300 0.4768296 
1 1 1   18   33   39 o   2.4738   0.6553   0.0530   0.0450   0.0258   0.0625   0.0823   0.0647   2.1727   0.8940   2.7749   0.9584 -0.6022143 1.310694 
1 1 1   18   33   40 o   2.3010   0.6308   0.0410   0.0423   0.0622   0.0596   0.0194   0.0602   2.5152   0.9142   2.0868   0.8695 0.4283662 1.261698 
1 1 1   18   33   41 o   3.9640   0.5130   0.1713   0.0394   0.2044   0.0557   0.1382   0.0557   4.4131   0.6313   3.5149   0.8089 0.8982575 1.026065 
1 1 1   18   34    0 o   2.2289   1.0681  -0.0541   0.1924  -0.0541   0.1924  -0.0541   0.1924   2.2289   1.5105   2.2289   1.5105 0.000000 0.000000 
1 1 1   18   34    1 o   3.6383   1.0857   0.0605   0.1365   0.0147   0.1944   0.1051   0.1917   3.4356   1.4998   3.8411   1.5704 -0.4054744 2.171496 
1 1 1   18   34    2 o   3.5598   1.0703   0.0345   0.1369  -0.0594   0.1927   0.1301   0.1945   3.1325   1.4217   3.9870   1.6002 -0.8545237 2.140539 
1 1 1   18   34    3 o   4.7234   1.1619   0.2527   0.1354   0.2931   0.1911   0.2121   0.1918   4.9935   1.6481   4.4532   1.6382 0.5402079 2.323830 
1 1 1   18   34    4 o   8.6123   0.8280   0.8038   0.1425   0.8550   0.2053   0.7562   0.1979   8.8854   1.1554   8.3392   1.1864 0.5461464 1.656055 
1 1 1   18   34    5 f   5.8409   1.1517   0.3865   0.1469   0.6197   0.2265   0.2171   0.1930   7.1997   1.6132   4.4821   1.6441 2.717654 2.303387 
1 1 1   18   34    6 o   9.6535   0.7328   0.9948   0.1414   1.0522   0.2027   0.9403   0.1973   9.9345   1.0200   9.3725   1.0526 0.5620394 1.465686 
1 1 1   18   34    7 o   6.8909   1.0295   0.5527   0.1376   0.6175   0.1989   0.4932   0.1905   7.3183   1.4091   6.4635   1.5012 0.8548536 2.058924 
1 1 1   18   34    8 o   5.4162   1.1337   0.3521   0.1400   0.4925   0.1955   0.2043   0.2006   6.4255   1.5394   4.4069   1.6647 2.018566 2.267389 
1 1 1   18   34    9 o   3.7147   1.1272   0.0156   0.1535  -0.1059   0.2018   0.1821   0.2363   3.0324   1.4036   4.3970   1.7642 -1.364541 2.254446 
1 1 1   18   34   10 o   5.4733   1.1891   0.3699   0.1425   0.3798   0.1916   0.3576   0.2130   5.5734   1.6217   5.3731   1.7395 0.2003007 2.378168 
1 1 1   18   34   11 o   3.4418   1.0598   0.0151   0.1408   0.0975   0.1883  -0.0895   0.2121   3.7349   1.5457   3.1488   1.4503 0.5861123 2.119607 
1 1 1   18   34   12 o   5.0677   1.1310   0.3165   0.1299   0.3582   0.1740   0.2640   0.1953   5.4231   1.5353   4.7122   1.6612 0.7108884 2.261973 
1 1 1   18   34   13 o   8.5401   0.6843   0.7826   0.1169   0.8037   0.1673   0.7625   0.1633   8.6529   0.9668   8.4273   0.9687 0.2256050 1.368651 
1 1 1   18   34   14 o   4.0428   1.0575   0.1789   0.1137   0.1636   0.1636   0.1933   0.1582   3.9488   1.4998   4.1369   1.4913 -0.1881189 2.115091 
1 1 1   18   34   15 o   7.0356   0.8650   0.5669   0.1174   0.5556   0.1788   0.5755   0.1557   6.8463   1.3537   7.2249   1.0774 -0.3786244 1.730058 
1 1 1   18   34   16 f   3.1826   0.9621   0.0422   0.1095   0.0871   0.1577   0.0004   0.1522   3.4190   1.4148   2.9461   1.3042 0.4728329 1.924195 
1 1 1   18   34   17 o   5.8679   0.8797   0.4080   0.1001   0.4087   0.1427   0.4073   0.1404   5.8658   1.2534   5.8700   1.2347 -0.4193306E-02 1.759458 
1 1 1   18   34   18 o   3.0687   0.9231   0.0449   0.1010   0.0915   0.1417  -0.0032   0.1440   3.3091   1.3511   2.8283   1.2583 0.4808054 1.846275 
1 1 1   18   34   19 o   3.3772   0.9428   0.1117   0.0946   0.0912   0.1331   0.1327   0.1345   3.2363   1.3134   3.5182   1.3531 -0.2819166 1.885688 
1 1 1   18   34   20 o   3.3075   0.9261   0.1045   0.0923   0.1491   0.1320   0.0617   0.1292   3.6037   1.3528   3.0113   1.2653 0.5923431 1.852285 
1 1 1   18   34   21 o   4.5353   0.9439   0.2577   0.0915   0.3055   0.1360   0.2181   0.1237   4.9026   1.3462   4.1680   1.3234 0.7346215 1.887741 
1 1 1   18   34   22 o   3.5591   0.9199   0.1445   0.0865   0.1814   0.1224   0.1078   0.1221   3.8488   1.3190   3.2694   1.2827 0.5794244 1.839894 
1 1 1   18   34   23 o   2.5227   0.7997  -0.0153   0.0840   0.0070   0.1194  -0.0372   0.1181   2.6344   1.1619   2.4110   1.0992 0.2234020 1.599466 
1 1 1   18   34   24 o   3.4130   0.8937   0.1205   0.0840   0.0584   0.1154   0.1906   0.1225   2.8982   1.2055   3.9278   1.3197 -1.029596 1.787397 
1 1 1   18   34   25 o   3.0767   0.8533   0.0908   0.0764   0.0888   0.1062   0.0929   0.1099   3.0516   1.1965   3.1018   1.2170 -0.5017853E-01 1.706659 
1 1 1   18   34   26 o   3.2384   0.8353   0.1090   0.0720   0.0648   0.0985   0.1596   0.1055   2.8223   1.1364   3.6545   1.2244 -0.8322053 1.670552 
1 1 1   18   34   27 o   3.4146   0.8595   0.1285   0.0758   0.0807   0.1054   0.1798   0.1091   2.9866   1.1854   3.8425   1.2450 -0.8558712 1.719020 
1 1 1   18   34   28 o   3.0846   0.8396   0.0950   0.0730   0.1010   0.1007   0.0884   0.1060   3.1225   1.1793   3.0468   1.1953 0.7574987E-01 1.679126 
1 1 1   18   34   29 o   3.0077   0.8498   0.0769   0.0794   0.0278   0.1194   0.1160   0.1063   2.7450   1.1866   3.2704   1.2169 -0.5253780 1.699656 
1 1 1   18   34   30 o   3.3830   0.8020   0.1318   0.0646   0.1550   0.0910   0.1084   0.0917   3.6142   1.1330   3.1518   1.1356 0.4624739 1.604100 
1 1 1   18   34   31 o   6.9340   0.4557   0.5143   0.0619   0.4139   0.0897   0.6054   0.0854   6.2352   0.7192   7.6328   0.5597 -1.397641 0.9113014 
1 1 1   18   34   32 o   3.9531   0.7088   0.1879   0.0586   0.2451   0.0790   0.1181   0.0873   4.6735   0.8779   3.2326   1.1131 1.440941 1.417629 
1 1 1   18   34   33 o   2.6914   0.7207   0.0684   0.0534   0.0604   0.0751   0.0766   0.0759   2.6100   1.0096   2.7728   1.0288 -0.1628208 1.441476 
1 1 1   18   34   34 o   6.0008   0.3980   0.3743   0.0475   0.4227   0.0683   0.3287   0.0662   6.3889   0.5342   5.6127   0.5900 0.7762408 0.7959150 
1 1 1   18   34   35 o   2.5547   0.6845   0.0595   0.0483   0.0461   0.0684   0.0728   0.0683   2.4205   0.9568   2.6889   0.9790 -0.2684228 1.368923 
1 1 1   18   34   36 o   3.3848   0.6232   0.1302   0.0444   0.1779   0.0628   0.0828   0.0627   3.9967   0.8141   2.7730   0.9437 1.223710 1.246322 
1 1 1   18   34   37 o   2.5346   0.6476   0.0613   0.0432   0.0874   0.0615   0.0359   0.0606   2.8245   0.9349   2.2447   0.8964 0.5798588 1.295229 
1 1 1   18   34   38 o   2.1148   0.6084   0.0245   0.0410   0.0428   0.0579   0.0059   0.0582   2.2846   0.8858   1.9450   0.8344 0.3396422 1.216875 
1 1 1   18   34   39 o   2.4664   0.6137   0.0569   0.0399   0.0206   0.0566   0.0927   0.0561   2.0513   0.8481   2.8816   0.8873 -0.8303912 1.227400 
1 1 1   18   35    0 o   2.2555   1.0401   0.0206   0.1563   0.0206   0.1563   0.0206   0.1563   2.2555   1.4710   2.2555   1.4710 0.000000 0.000000 
1 1 1   18   35    1 o   6.5851   0.8313   0.4918   0.1065   0.5687   0.1536   0.4206   0.1479   7.1859   1.0687   5.9842   1.2737 1.201639 1.662656 
1 1 1   18   35    2 o   4.0557   1.0134   0.1818   0.1067   0.1022   0.1506   0.2620   0.1512   3.4817   1.4036   4.6297   1.4621 -1.147955 2.026771 
1 1 1   18   35    3 o   6.4883   0.8600   0.4878   0.1080   0.6007   0.1531   0.3757   0.1525   7.4021   1.0339   5.5746   1.3746 1.827523 1.719993 
1 1 1   18   35    4 o   5.4008   0.9748   0.3554   0.1069   0.4202   0.1508   0.2900   0.1514   5.9503   1.3033   4.8513   1.4501 1.098917 1.949653 
1 1 1   18   35    5 o   3.2801   0.9665   0.0682   0.1060   0.0333   0.1486   0.1043   0.1513   3.0756   1.3267   3.4847   1.4059 -0.4090109 1.933058 
1 1 1   18   35    6 o   4.7694   1.0458   0.2855   0.1112   0.2452   0.1650   0.3191   0.1506   4.4597   1.5310   5.0790   1.4251 -0.6192799 2.091675 
1 1 1   18   35    7 o   4.9418   0.9484   0.2923   0.1042   0.1495   0.1442   0.4481   0.1507   3.7318   1.4107   6.1518   1.2679 -2.419980 1.896769 
1 1 1   18   35    8 o   4.0388   0.9420   0.1615   0.1043  -0.0093   0.1457   0.3412   0.1494   2.8312   1.2625   5.2464   1.3983 -2.415202 1.883929 
1 1 1   18   35    9 o   7.1845   0.8110   0.5932   0.1130   0.5210   0.1599   0.6651   0.1597   6.6318   1.2515   7.7372   1.0319 -1.105402 1.622005 
1 1 1   18   35   10 f   3.9136   1.0054   0.1764   0.1039   0.2327   0.1472   0.1206   0.1466   4.3157   1.4466   3.5115   1.3965 0.8041441 2.010709 
1 1 1   18   35   11 o   3.9814   1.0185   0.1911   0.1048   0.2136   0.1465   0.1674   0.1500   4.1472   1.4409   3.8156   1.4399 0.3316810 2.036999 
1 1 1   18   35   12 o   3.2506   0.9502   0.0792   0.1027   0.1363   0.1443   0.0205   0.1462   3.5697   1.3955   2.9315   1.2900 0.6381531 1.900404 
1 1 1   18   35   13 o   3.1218   0.9256   0.0709   0.0975   0.0623   0.1377   0.0795   0.1380   3.0716   1.2993   3.1721   1.3186 -0.1005213 1.851151 
1 1 1   18   35   14 o   5.9175   0.8868   0.4315   0.1017   0.4723   0.1397   0.3855   0.1482   6.3154   1.1484   5.5196   1.3516 0.7958050 1.773623 
1 1 1   18   35   15 o   4.3738   1.0319   0.2498   0.1058   0.2436   0.1536   0.2553   0.1460   4.3191   1.4777   4.4286   1.4405 -0.1094608 2.063714 
1 1 1   18   35   16 o   5.4325   0.9077   0.3658   0.0971   0.3564   0.1353   0.3758   0.1396   5.3629   1.2776   5.5022   1.2897 -0.1393137 1.815411 
1 1 1   18   35   17 o   5.0969   0.8881   0.3202   0.0901   0.2900   0.1255   0.3524   0.1296   4.8232   1.2793   5.3706   1.2321 -0.5473280 1.776131 
1 1 1   18   35   18 o   4.4378   0.9427   0.2513   0.0916   0.2851   0.1247   0.2117   0.1351   4.7821   1.2786   4.0934   1.3856 0.6886797 1.885398 
1 1 1   18   35   19 o   3.6907   0.9190   0.1622   0.0845   0.1800   0.1211   0.1453   0.1181   3.8370   1.3120   3.5444   1.2872 0.2926064 1.838014 
1 1 1   18   35   20 o   2.6834   0.8172   0.0112   0.0829  -0.0587   0.1176   0.0805   0.1170   2.3137   1.0710   3.0530   1.2346 -0.7393625 1.634457 
1 1 1   18   35   21 o   5.1618   0.7786   0.3167   0.0804   0.2058   0.1129   0.4305   0.1144   4.0810   1.2589   6.2425   0.9165 -2.161522 1.557135 
1 1 1   18   35   22 o   3.8620   0.8189   0.1616   0.0764   0.2959   0.1144   0.0537   0.1026   4.9512   1.1722   2.7729   1.1437 2.178239 1.637701 
1 1 1   18   35   23 o   2.8250   0.8304   0.0534   0.0776   0.0632   0.1091   0.0434   0.1102   2.8858   1.1832   2.7641   1.1654 0.1216471 1.660753 
1 1 1   18   35   24 o   2.1112   0.7005  -0.0914   0.0763  -0.0262   0.1081  -0.1559   0.1075   2.3588   1.0682   1.8637   0.9065 0.4951910 1.400992 
1 1 1   18   35   25 o   3.0759   0.8285   0.0657   0.0775   0.1798   0.1158  -0.0271   0.1044   3.8371   1.2828   2.3148   1.0488 1.522349 1.656965 
1 1 1   18   35   26 o   2.8617   0.8057   0.0700   0.0691   0.0817   0.1012   0.0598   0.0945   2.9685   1.1668   2.7549   1.1114 0.2135820 1.611457 
1 1 1   18   35   27 o   2.4202   0.7337   0.0086   0.0656   0.0555   0.0935  -0.0369   0.0921   2.7139   1.1012   2.1266   0.9698 0.5873406 1.467321 
1 1 1   18   35   28 o   3.4075   0.7839   0.1315   0.0615   0.1682   0.0930   0.1029   0.0821   3.7510   1.1391   3.0639   1.0774 0.6871367 1.567873 
1 1 1   18   35   29 o   2.8197   0.7348   0.0806   0.0546   0.0808   0.0781   0.0804   0.0763   2.8264   1.0445   2.8130   1.0338 0.1336575E-01 1.469562 
1 1 1   18   35   30 o   2.3740   0.6749   0.0238   0.0529  -0.0328   0.0741   0.0828   0.0757   1.9136   0.8720   2.8344   1.0303 -0.9208635 1.349789 
1 1 1   18   35   31 o   2.8743   0.7204   0.0874   0.0528   0.1080   0.0712   0.0624   0.0786   3.0933   1.0060   2.6553   1.0315 0.4380765 1.440835 
1 1 1   18   35   32 o   2.9807   0.6824   0.0983   0.0470   0.1187   0.0673   0.0790   0.0655   3.2216   0.9674   2.7398   0.9626 0.4818170 1.364742 
1 1 1   18   35   33 o   2.9261   0.6766   0.0930   0.0467   0.0640   0.0657   0.1229   0.0666   2.5776   0.9568   3.2747   0.9570 -0.6971762 1.353215 
1 1 1   18   35   34 o   3.4754   0.6075   0.1368   0.0433   0.1846   0.0618   0.0906   0.0607   4.0883   0.7834   2.8626   0.9287 1.225682 1.214994 
1 1 1   18   35   35 o   3.0118   0.6400   0.1022   0.0416   0.1017   0.0596   0.1027   0.0582   3.0041   0.9120   3.0196   0.8982 -0.1549339E-01 1.280041 
1 1 1   18   35   36 o   2.0350   0.5983   0.0059   0.0427   0.0503   0.0615  -0.0354   0.0593   2.3978   0.9168   1.6722   0.7688 0.7255569 1.196502 
1 1 1   18   36    0 f   1.4760   0.7466  -0.1375   0.1286  -0.1375   0.1286  -0.1375   0.1286   1.4760   1.0558   1.4760   1.0558 0.000000 0.000000 
1 1 1   18   36    1 o   4.1016   0.9374   0.2104   0.0887   0.1753   0.1265   0.2444   0.1245   3.7969   1.3369   4.4063   1.3142 -0.6094573 1.874720 
1 1 1   18   36    2 o   3.1711   0.9028   0.0890   0.0889   0.1227   0.1265   0.0563   0.1248   3.3925   1.3108   2.9496   1.2417 0.4428742 1.805523 
1 1 1   18   36    3 o   3.2647   0.9151   0.1048   0.0887   0.1073   0.1268   0.1024   0.1242   3.2875   1.3017   3.2419   1.2866 0.4563093E-01 1.830241 
1 1 1   18   36    4 o   3.5682   0.8931   0.1309   0.0892   0.2438   0.1252   0.0147   0.1271   4.3969   1.3193   2.7394   1.2041 1.657478 1.786150 
1 1 1   18   36    5 o   4.5727   0.9276   0.2634   0.0894   0.2465   0.1262   0.2804   0.1265   4.4179   1.3246   4.7274   1.2989 -0.3095317 1.855194 
1 1 1   18   36    6 o   2.8512   0.8634   0.0399   0.0879   0.0373   0.1228   0.0426   0.1258   2.8246   1.2117   2.8777   1.2304 -0.5310988E-01 1.726887 
1 1 1   18   36    7 o   2.7286   0.8575   0.0040   0.0934  -0.0063   0.1411   0.0120   0.1246   2.7520   1.2344   2.7052   1.1906 0.4681158E-01 1.715017 
1 1 1   18   36    8 o   6.7626   0.6346   0.5031   0.0858   0.4958   0.1199   0.5108   0.1229   6.7159   0.8924   6.8093   0.9023 -0.9339857E-01 1.269120 
1 1 1   18   36    9 f   3.3136   0.9017   0.1155   0.0845   0.1152   0.1181   0.1158   0.1209   3.3057   1.2688   3.3215   1.2817 -0.1581192E-01 1.803486 
1 1 1   18   36   10 o   4.9837   0.8912   0.3075   0.0889   0.3070   0.1245   0.3079   0.1271   4.9881   1.2494   4.9794   1.2713 0.8729458E-02 1.782477 
1 1 1   18   36   11 o   3.1997   0.8690   0.0940   0.0828   0.1648   0.1159   0.0202   0.1183   3.7049   1.2822   2.6946   1.1732 1.010306 1.737911 
1 1 1   18   36   12 o   3.7573   0.9070   0.1707   0.0818   0.1676   0.1135   0.1741   0.1180   3.7288   1.2702   3.7859   1.2951 -0.5708671E-01 1.814053 
1 1 1   18   36   13 o   5.1625   0.7841   0.3202   0.0806   0.4099   0.1117   0.2228   0.1164   6.0911   0.9167   4.2339   1.2722 1.857228 1.568125 
1 1 1   18   36   14 o   2.6942   0.8204   0.0276   0.0801   0.0320   0.1151   0.0234   0.1116   2.7339   1.1731   2.6546   1.1473 0.7929826E-01 1.640826 
1 1 1   18   36   15 o   3.5112   0.8812   0.1373   0.0789   0.1916   0.1171   0.0923   0.1067   3.9418   1.2899   3.0806   1.2009 0.8612080 1.762396 
1 1 1   18   36   16 f   2.7152   0.8115   0.0393   0.0759   0.0428   0.1080   0.0360   0.1067   2.7419   1.1545   2.6886   1.1408 0.5328417E-01 1.623082 
1 1 1   18   36   17 o   5.1461   0.7379   0.3086   0.0733   0.2784   0.1036   0.3390   0.1038   4.8517   1.0941   5.4404   0.9902 -0.5886369 1.475700 
1 1 1   18   36   18 o   2.6744   0.8210  -0.0017   0.0830  -0.0658   0.1090   0.0868   0.1281   2.1915   1.0208   3.1573   1.2861 -0.9658368 1.641982 
1 1 1   18   36   19 o   3.3974   0.8871   0.1278   0.0799   0.1469   0.1162   0.1107   0.1100   3.5541   1.2785   3.2407   1.2303 0.3133502 1.774281 
1 1 1   18   36   20 o   2.8288   0.8461   0.0202   0.0858   0.1172   0.1291  -0.0566   0.1148   3.3643   1.3189   2.2932   1.0603 1.071153 1.692267 
1 1 1   18   36   21 o   4.1975   0.8643   0.2163   0.0769   0.2127   0.1091   0.2199   0.1085   4.1616   1.2280   4.2334   1.2164 -0.7174778E-01 1.728518 
1 1 1   18   36   22 o   3.2921   0.8406   0.1181   0.0721   0.1540   0.1031   0.0838   0.1009   3.6019   1.2104   2.9822   1.1667 0.6196589 1.681126 
1 1 1   18   36   23 o   2.4532   0.7593  -0.0159   0.0758   0.0629   0.1037  -0.1066   0.1111   2.8447   1.1577   2.0616   0.9827 0.7830839 1.518549 
1 1 1   18   36   24 o   1.9526   0.6478  -0.1140   0.0674  -0.0010   0.0971  -0.2187   0.0935   2.3765   1.0481   1.5287   0.7617 0.8477986 1.295690 
1 1 1   18   36   25 o   2.4016   0.7260   0.0170   0.0626  -0.0082   0.0908   0.0399   0.0864   2.2658   1.0046   2.5374   1.0484 -0.2716153 1.452024 
1 1 1   18   36   26 o   2.8786   0.7448   0.0832   0.0571   0.1120   0.0805   0.0542   0.0808   3.1548   1.0698   2.6024   1.0365 0.5524323 1.489549 
1 1 1   18   36   27 o   2.4960   0.7082   0.0433   0.0553   0.0092   0.0822   0.0716   0.0748   2.2753   0.9841   2.7167   1.0186 -0.4414263 1.416348 
1 1 1   18   36   28 o   2.5349   0.6924   0.0553   0.0501   0.0412   0.0707   0.0696   0.0710   2.3979   0.9638   2.6719   0.9943 -0.2740378 1.384745 
1 1 1   18   36   29 o   1.9087   0.6084  -0.0266   0.0496  -0.0535   0.0696   0.0012   0.0707   1.7363   0.8116   2.0810   0.9066 -0.3446696 1.216856 
1 1 1   18   36   30 o   1.7348   0.5797  -0.0705   0.0520  -0.0833   0.0688  -0.0533   0.0795   1.5868   0.7604   1.8827   0.8752 -0.2958455 1.159324 
1 1 1   18   36   31 o   2.1565   0.6337   0.0219   0.0452   0.0139   0.0642   0.0298   0.0637   2.0912   0.8860   2.2217   0.9063 -0.1304221 1.267405 
1 1 1   18   36   32 o   2.5616   0.6444   0.0667   0.0417   0.0677   0.0589   0.0657   0.0589   2.5732   0.9117   2.5501   0.9109 0.2308464E-01 1.288775 
1 1 1   18   37    0 o   8.9998   0.4827   0.8469   0.1215   0.8469   0.1215   0.8469   0.1215   8.9998   0.6826   8.9998   0.6826 0.000000 0.000000 
1 1 1   18   37    1 o   2.4409   0.7692  -0.0132   0.0769   0.0182   0.1094  -0.0439   0.1080   2.6058   1.1312   2.2759   1.0427 0.3298049 1.538464 
1 1 1   18   37    2 o   8.4447   0.4317   0.7441   0.0728   0.7953   0.1063   0.6989   0.1000   8.7180   0.6095   8.1714   0.6116 0.5465994 0.8634838 
1 1 1   18   37    3 o   2.1617   0.7167  -0.0796   0.0783  -0.1043   0.1102  -0.0544   0.1112   2.0589   0.9803   2.2644   1.0458 -0.2054622 1.433433 
1 1 1   18   37    4 o   4.8606   0.7612   0.2766   0.0743   0.3564   0.1062   0.2001   0.1040   5.6679   0.9371   4.0533   1.1998 1.614508 1.522407 
1 1 1   18   37    5 o   3.3534   0.8637   0.1242   0.0759   0.0973   0.1060   0.1525   0.1088   3.1152   1.2004   3.5915   1.2422 -0.4762871 1.727476 
1 1 1   18   37    6 o   2.8172   0.8227   0.0514   0.0764   0.0135   0.1078   0.0897   0.1083   2.5645   1.1182   3.0700   1.2070 -0.5054893 1.645416 
1 1 1   18   37    7 f   3.8854   0.8502   0.1818   0.0749   0.1320   0.1057   0.2320   0.1061   3.4049   1.2199   4.3658   1.1846 -0.9608829 1.700402 
1 1 1   18   37    8 o   2.4106   0.7729  -0.0369   0.0799   0.0163   0.1231  -0.0755   0.1050   2.7149   1.1894   2.1064   0.9874 0.6085908 1.545802 
1 1 1   18   37    9 o   2.8021   0.8097   0.0538   0.0735   0.0930   0.1036   0.0140   0.1043   3.0698   1.1862   2.5344   1.1025 0.5354385 1.619421 
1 1 1   18   37   10 o   2.7490   0.7996   0.0427   0.0739  -0.0153   0.1055   0.0984   0.1034   2.3856   1.0688   3.1124   1.1895 -0.7268779 1.599158 
1 1 1   18   37   11 f   5.5134   0.6932   0.3429   0.0740   0.2767   0.1015   0.4181   0.1082   4.8495   1.0747   6.1773   0.8759 -1.327743 1.386419 
1 1 1   18   37   12 o   8.4485   0.4384   0.7475   0.0736   0.8617   0.1062   0.6418   0.1021   9.0913   0.5838   7.8057   0.6540 1.285549 0.8767039 
1 1 1   18   37   13 o   6.5480   0.5492   0.4607   0.0714   0.3918   0.0990   0.5351   0.1030   6.0104   0.8238   7.0856   0.7266 -1.075187 1.098454 
1 1 1   18   37   14 o   4.7359   0.8260   0.2710   0.0778   0.2810   0.1107   0.2613   0.1095   4.8300   1.1592   4.6418   1.1770 0.1882815 1.651998 
1 1 1   18   37   15 o   3.6089   0.8934   0.1482   0.0794   0.1964   0.1223   0.1131   0.1045   3.9780   1.3183   3.2397   1.2061 0.7383010 1.786737 
1 1 1   18   37   16 o   3.4708   0.8643   0.1346   0.0783   0.0712   0.1124   0.1943   0.1091   2.9614   1.2053   3.9802   1.2391 -1.018812 1.728639 
1 1 1   18   37   17 o   2.5018   0.7741  -0.0030   0.0761  -0.0608   0.1088   0.0522   0.1064   2.2115   1.0263   2.7921   1.1592 -0.5806315 1.548228 
1 1 1   18   37   18 o   2.4999   0.7818  -0.0104   0.0777  -0.0527   0.1045   0.0420   0.1163   2.1971   1.0142   2.8026   1.1901 -0.6054831 1.563661 
1 1 1   18   37   19 o   4.9916   0.6913   0.2851   0.0666   0.3163   0.0961   0.2564   0.0923   5.2808   0.9439   4.7024   1.0101 0.5783963 1.382508 
1 1 1   18   37   20 o   3.9999   0.7773   0.1925   0.0644   0.1701   0.0977   0.2097   0.0856   3.7622   1.1729   4.2377   1.0204 -0.4754927 1.554663 
1 1 1   18   37   21 o   2.5327   0.7446   0.0371   0.0623   0.0307   0.0893   0.0432   0.0871   2.4972   1.0506   2.5683   1.0555 -0.7114840E-01 1.489265 
1 1 1   18   37   22 o   3.2021   0.7475   0.1119   0.0596   0.0518   0.0854   0.1688   0.0831   2.6204   1.0567   3.7838   1.0576 -1.163407 1.495036 
1 1 1   18   37   23 o   3.1186   0.7177   0.0990   0.0568   0.0279   0.0790   0.1753   0.0818   2.3736   0.9928   3.8636   1.0366 -1.489974 1.435329 
1 1 1   18   37   24 o   3.8492   0.7071   0.1738   0.0552   0.1513   0.0812   0.1932   0.0753   3.5906   1.0594   4.1077   0.9368 -0.5170808 1.414205 
1 1 1   18   37   25 o   2.8283   0.7421   0.0791   0.0566   0.0572   0.0803   0.1006   0.0797   2.6239   1.0368   3.0326   1.0621 -0.4086456 1.484284 
1 1 1   18   37   26 o   2.1488   0.6699  -0.0434   0.0602   0.0536   0.0903  -0.1208   0.0806   2.6745   1.0834   1.6231   0.7881 1.051437 1.339719 
1 1 1   18   37   27 o   2.0853   0.6449  -0.0071   0.0522   0.0240   0.0742  -0.0376   0.0735   2.2921   0.9609   1.8784   0.8604 0.4137251 1.289814 
1 1 1   18   37   28 o   2.2290   0.6613   0.0212   0.0500   0.0350   0.0660   0.0025   0.0766   2.2941   0.9274   2.1638   0.9429 0.1302848 1.322596 
1 1 1   18   38    0 o   2.1809   0.9244   0.0668   0.0997   0.0668   0.0997   0.0668   0.0997   2.1809   1.3073   2.1809   1.3073 0.000000 0.000000 
1 1 1   18   38    1 f   3.0382   0.8228   0.0898   0.0705   0.1159   0.1013   0.0654   0.0981   3.2524   1.1914   2.8241   1.1353 0.4283338 1.645654 
1 1 1   18   38    2 o   5.3837   0.6529   0.3240   0.0686   0.2916   0.0958   0.3578   0.0981   5.0420   0.9856   5.7253   0.8566 -0.6832409 1.305816 
1 1 1   18   38    3 o   3.9873   0.8099   0.1911   0.0696   0.2372   0.0984   0.1450   0.0984   4.4611   1.1069   3.5135   1.1827 0.9476013 1.619889 
1 1 1   18   38    4 o   3.3122   0.8255   0.1207   0.0698   0.1648   0.0992   0.0773   0.0984   3.7074   1.1855   2.9170   1.1492 0.7904162 1.651073 
1 1 1   18   38    5 o   2.8727   0.8036   0.0674   0.0700   0.0282   0.0976   0.1088   0.1003   2.5583   1.0884   3.1872   1.1827 -0.6288888 1.607281 
1 1 1   18   38    6 o   3.6682   0.8194   0.1588   0.0689   0.2018   0.0979   0.1167   0.0970   4.0910   1.1497   3.2454   1.1679 0.8455982 1.638790 
1 1 1   18   38    7 o   3.0701   0.8062   0.0921   0.0685   0.0432   0.0958   0.1432   0.0980   2.6445   1.0989   3.4957   1.1800 -0.8511753 1.612444 
1 1 1   18   38    8 o   3.8662   0.7923   0.1772   0.0673   0.1212   0.0944   0.2351   0.0959   3.2781   1.1549   4.4542   1.0849 -1.176051 1.584579 
1 1 1   18   38    9 o   2.5973   0.7898   0.0184   0.0757  -0.0284   0.1114   0.0587   0.1033   2.3816   1.0808   2.8130   1.1520 -0.4313850 1.579682 
1 1 1   18   38   10 o   4.1203   0.8291   0.2058   0.0723   0.1727   0.1021   0.2391   0.1023   3.7816   1.2024   4.4590   1.1419 -0.6774025 1.658274 
1 1 1   18   38   11 o   3.5184   0.8395   0.1409   0.0752   0.0652   0.1098   0.2079   0.1032   2.9033   1.1880   4.1335   1.1864 -1.230207 1.678936 
1 1 1   18   38   12 o   4.2973   0.7852   0.2194   0.0681   0.1939   0.0936   0.2482   0.0994   4.0245   1.1213   4.5700   1.0995 -0.5455117 1.570463 
1 1 1   18   38   13 o   5.6105   0.6152   0.3500   0.0668   0.3747   0.0911   0.3214   0.0982   5.9062   0.7711   5.3147   0.9587 0.5915413 1.230330 
1 1 1   18   38   14 o   6.9099   0.4819   0.5091   0.0657   0.5372   0.0880   0.4736   0.0989   7.1630   0.6140   6.6567   0.7429 0.5062943 0.9638081 
1 1 1   18   38   15 o   2.4603   0.6952   0.0090   0.0595  -0.0847   0.0829   0.1085   0.0855   1.7896   0.8513   3.1310   1.0994 -1.341403 1.390452 
1 1 1   18   38   16 o   1.8387   0.6122  -0.0707   0.0579  -0.0551   0.0828  -0.0855   0.0810   1.9187   0.8923   1.7586   0.8384 0.1600120 1.224414 
1 1 1   18   38   17 o   2.1562   0.6664  -0.0043   0.0553  -0.0320   0.0777   0.0243   0.0789   1.9672   0.8954   2.3451   0.9872 -0.3779482 1.332744 
1 1 1   18   38   18 o   2.5140   0.7033   0.0433   0.0542   0.0057   0.0752   0.0840   0.0782   2.1692   0.9399   2.8589   1.0465 -0.6896837 1.406631 
1 1 1   18   38   19 o   4.4766   0.5805   0.2219   0.0504   0.1843   0.0716   0.2589   0.0710   4.0221   0.9109   4.9311   0.7199 -0.9090719 1.161071 
1 1 1   18   38   20 o   2.2503   0.6563   0.0279   0.0478   0.0267   0.0688   0.0290   0.0665   2.2533   0.9335   2.2473   0.9229 0.6030798E-02 1.312690 
1 1 1   18   38   21 f   3.5189   0.6332   0.1408   0.0448   0.1591   0.0644   0.1235   0.0625   3.7481   0.8741   3.2896   0.9165 0.4584880 1.266481 
1 1 1   18   38   22 o   2.1388   0.6277   0.0221   0.0441   0.0203   0.0622   0.0240   0.0626   2.1196   0.8833   2.1579   0.8921 -0.3835893E-01 1.255457 
1 1 1   18   38   23 o   2.2834   0.6278   0.0282   0.0436   0.0809   0.0661  -0.0125   0.0582   2.7642   0.9668   1.8027   0.8010 0.9615000 1.255508 
1 1 1   18   38   24 o   2.2944   0.6375   0.0385   0.0435   0.0176   0.0614   0.0597   0.0617   2.0862   0.8742   2.5027   0.9281 -0.4165075 1.274941 
1 1 1   18   39    0 o   1.2873   0.6323  -0.0459   0.0756  -0.0459   0.0756  -0.0459   0.0756   1.2873   0.8942   1.2873   0.8942 0.000000 0.000000 
1 1 1   18   39    1 o   2.9314   0.6980   0.0886   0.0516   0.0395   0.0724   0.1391   0.0735   2.3994   0.9709   3.4633   1.0030 -1.063853 1.395900 
1 1 1   18   39    2 o   3.2407   0.7162   0.1203   0.0519   0.1369   0.0728   0.1031   0.0741   3.4379   0.9995   3.0436   1.0260 0.3942096 1.432324 
1 1 1   18   39    3 o   2.0455   0.6484  -0.0202   0.0554  -0.0017   0.0761  -0.0410   0.0807   2.1302   0.9340   1.9607   0.8997 0.1695105 1.296848 
1 1 1   18   39    4 o   3.6134   0.7175   0.1513   0.0554   0.1950   0.0793   0.1095   0.0775   4.1052   0.9787   3.1217   1.0496 0.9835212 1.435073 
1 1 1   18   39    5 o   2.3136   0.6977   0.0155   0.0573   0.0359   0.0807  -0.0051   0.0814   2.4528   1.0134   2.1743   0.9593 0.2785208 1.395386 
1 1 1   18   39    6 o   3.0411   0.7485   0.1010   0.0563   0.0812   0.0808   0.1198   0.0786   2.8459   1.0602   3.2364   1.0568 -0.3905721 1.496981 
1 1 1   18   39    7 o   3.0228   0.7041   0.0908   0.0549   0.1647   0.0786   0.0203   0.0768   3.7526   1.0208   2.2929   0.9701 1.459687 1.408223 
1 1 1   18   39    8 o   2.3411   0.6949   0.0246   0.0552   0.0128   0.0779   0.0365   0.0782   2.2500   0.9651   2.4323   1.0000 -0.1823108 1.389753 
1 1 1   18   39    9 o   3.2090   0.7060   0.1146   0.0527   0.1635   0.0750   0.0668   0.0741   3.7527   0.9862   2.6653   1.0104 1.087447 1.411951 
1 1 1   18   39   10 o   3.8174   0.6656   0.1661   0.0506   0.1929   0.0745   0.1433   0.0689   4.1085   0.9289   3.5264   0.9536 0.5820587 1.331254 
1 1 1   18   39   11 o   4.4398   0.5524   0.2147   0.0480   0.2041   0.0677   0.2255   0.0682   4.2859   0.8186   4.5936   0.7419 -0.3076658 1.104832 
1 1 1   18   39   12 f   2.3930   0.6759   0.0419   0.0491   0.0310   0.0700   0.0523   0.0688   2.3035   0.9467   2.4825   0.9649 -0.1790092 1.351755 
1 1 1   18   39   13 o   3.8854   0.6100   0.1722   0.0472   0.2082   0.0641   0.1293   0.0700   4.4204   0.7246   3.3503   0.9815 1.070162 1.220035 
1 1 1   18   39   14 o   1.7897   0.5762  -0.0330   0.0461  -0.0097   0.0648  -0.0569   0.0656   1.9233   0.8511   1.6561   0.7770 0.2672062 1.152474 
1 1 1   18   39   15 o   2.5880   0.6754   0.0644   0.0466   0.0793   0.0662   0.0497   0.0657   2.7464   0.9671   2.4296   0.9432 0.3168349 1.350859 
1 1 1   18   39   16 o   2.2932   0.6328   0.0348   0.0440   0.0717   0.0628  -0.0007   0.0616   2.6438   0.9409   1.9425   0.8463 0.7013521 1.265515 
1 1 1   18   39   17 o   2.1045   0.6164   0.0198   0.0429   0.0017   0.0611   0.0374   0.0603   1.9521   0.8463   2.2570   0.8965 -0.3048955 1.232864 
1 1 1   18   39   18 o   2.2557   0.6342   0.0260   0.0443  -0.0082   0.0587   0.0713   0.0675   1.8436   0.8138   2.6678   0.9730 -0.8242483 1.268417 
1 1 1   18   40    0 o   5.5296   0.4643   0.3264   0.0709   0.3264   0.0709   0.3264   0.0709   5.5296   0.6567   5.5296   0.6567 0.000000 0.000000 
1 1 1   18   40    1 o   2.6626   0.7043   0.0507   0.0557   0.1227   0.0804  -0.0156   0.0771   3.2704   1.0688   2.0547   0.9174 1.215692 1.408536 
1 1 1   18   40    2 o   2.5336   0.6909   0.0532   0.0509   0.0238   0.0732   0.0808   0.0709   2.2785   0.9545   2.7887   0.9990 -0.5101883 1.381707 
1 1 1   18   40    3 o   3.5651   0.6343   0.1439   0.0456   0.1160   0.0627   0.1751   0.0663   3.1908   0.9275   3.9393   0.8654 -0.7484121 1.268531 
1 1 1   18   40    4 o   1.7371   0.5729  -0.0515   0.0488  -0.0546   0.0685  -0.0483   0.0695   1.7127   0.8018   1.7615   0.8184 -0.4883730E-01 1.145764 
1 1 1   18   40    5 o   1.9055   0.5960  -0.0135   0.0457   0.0114   0.0635  -0.0403   0.0659   2.0616   0.8773   1.7495   0.8068 0.3120526 1.191902 
1 1 1   18   40    6 o   2.6840   0.6469   0.0736   0.0431   0.0430   0.0602   0.1057   0.0617   2.3106   0.9018   3.0573   0.9278 -0.7467616 1.293811 
1 1 1   18   40    7 o   2.2646   0.6271   0.0365   0.0424   0.0121   0.0594   0.0619   0.0604   2.0123   0.8521   2.5169   0.9203 -0.5046294 1.254222 
1 1 1   18   40    8 o   2.3257   0.6031   0.0329   0.0424  -0.0313   0.0601   0.0969   0.0599   1.7103   0.7811   2.9410   0.9191 -1.230776 1.206216 
1 1 1   18   40    9 o   3.0352   0.6364   0.1032   0.0420   0.1255   0.0600   0.0820   0.0586   3.3223   0.8868   2.7481   0.9129 0.5742111 1.272715 
1 1 1   19    1    0 o  839.343   4.1206  7048.95   97.814  7048.95   97.814  7048.95   97.814  839.343   5.8274  839.343   5.8274 0.000000 0.000000 
1 1 1   19    1    1 o  135.285   2.0086  183.053   5.4345  183.921   7.7067  182.195   7.6646  135.604   2.8416  134.966   2.8395 0.6376648 4.017117 
1 1 1   19    1    2 o  555.472   2.7876  3085.93   30.962  3051.88   43.256  3121.69   44.338  552.333   3.9158  558.611   3.9686 -6.278564 5.575202 
1 1 1   19    1    3 o  165.513   1.5979  273.519   5.2211  276.842   8.0808  271.137   6.8406  166.373   2.4285  164.654   2.0773 1.719788 3.195751 
1 1 1   19    1    4 o  354.106   1.8988  1253.75   13.444  1270.57   19.275  1237.82   18.760  356.417   2.7040  351.794   2.6664 4.622864 3.797552 
1 1 1   19    1    5 o  625.808   3.1156  3918.31   38.995  3914.53   55.086  3922.10   55.208  625.506   4.4033  626.110   4.4088 -0.6039429 6.231147 
1 1 1   19    1    6 o  181.553   1.8586  329.672   6.7384  329.676   9.2799  329.668   9.8006  181.555   2.5557  181.551   2.6991 0.3952026E-02 3.717103 
1 1 1   19    1    7 o  708.637   3.4985  5024.76   49.582  5007.32   69.827  5042.49   70.416  707.398   4.9355  709.875   4.9597 -2.477356 6.996992 
1 1 1   19    1    8 o  363.520   2.4035  1321.42   17.469  1304.73   24.348  1339.12   25.077  361.156   3.3709  365.883   3.4270 -4.726532 4.806976 
1 1 1   19    1    9 o  233.526   1.6478  545.418   7.6960  548.420   10.904  542.438   10.863  234.167   2.3284  232.886   2.3323 1.280884 3.295601 
1 1 1   19    1   10 o  579.911   2.8955  3364.19   33.580  3342.43   47.131  3386.63   47.856  578.008   4.0771  581.814   4.1126 -3.806580 5.791034 
1 1 1   19    1   11 o  492.648   2.5571  2425.14   25.127  2391.97   34.194  2464.08   37.049  488.996   3.4963  496.301   3.7325 -7.304474 5.114268 
1 1 1   19    1   12 o  385.121   2.1231  1482.64   16.270  1492.59   24.303  1474.55   21.903  386.288   3.1458  383.955   2.8522 2.332916 4.246294 
1 1 1   19    1   13 o  344.343   1.8461  1185.95   12.714  1187.25   17.986  1184.66   17.974  344.531   2.6102  344.155   2.6113 0.3760071 3.692123 
1 1 1   19    1   14 o  409.172   2.1211  1674.65   17.358  1670.81   24.476  1678.54   24.620  408.700   2.9944  409.644   3.0051 -0.9438477 4.242256 
1 1 1   19    1   15 o  403.710   2.0924  1630.26   16.894  1627.74   23.849  1632.80   23.934  403.397   2.9561  404.023   2.9620 -0.6266785 4.184702 
1 1 1   19    1   16 o  149.359   1.9429  223.139   5.8033  223.243   8.1579  223.032   8.2573  149.394   2.7303  149.323   2.7649 0.7118225E-01 3.885802 
1 1 1   19    1   17 o  337.561   2.2720  1140.04   15.282  1138.47   22.600  1141.36   20.744  337.342   3.3497  337.781   3.0706 -0.4388123 4.544069 
1 1 1   19    1   18 f  133.044   1.9361  177.066   5.1512  179.846   7.2933  174.298   7.2766  134.087   2.7196  132.002   2.7563 2.084869 3.872127 
1 1 1   19    1   19 f  348.718   2.0150  1215.66   14.046  1192.47   19.489  1240.73   20.263  345.261   2.8223  352.175   2.8768 -6.913727 4.030063 
1 1 1   19    1   20 o  225.771   1.5034  509.473   6.7846  520.043   9.7966  499.731   9.4052  228.019   2.1482  223.523   2.1039 4.496552 3.006827 
1 1 1   19    1   21 o  327.636   1.9771  1073.33   12.800  1070.25   16.836  1077.54   19.704  327.090   2.5735  328.181   3.0020 -1.090912 3.954144 
1 1 1   19    1   22 o  304.932   1.9050  929.825   11.614  947.342   16.667  913.287   16.194  307.723   2.7081  302.142   2.6799 5.580353 3.809909 
1 1 1   19    1   23 o  211.726   1.4884  448.267   6.3013  441.749   8.7973  455.134   9.0299  210.146   2.0931  213.305   2.1167 -3.159271 2.976823 
1 1 1   19    1   24 o  253.729   1.7252  643.744   8.7506  654.956   12.614  633.342   12.150  255.857   2.4650  251.602   2.4145 4.254578 3.450498 
1 1 1   19    1   25 o  163.082   1.3234  265.748   4.3114  271.971   6.2760  260.187   5.9329  164.887   1.9031  161.277   1.8394 3.609772 2.646721 
1 1 1   19    1   26 o   85.904   1.3443   73.770   2.3087   70.840   3.2213   76.865   3.3105   84.151   1.9140   87.657   1.8883 -3.506363 2.688700 
1 1 1   19    1   27 o  215.155   1.3623  462.967   5.8609  456.961   8.1837  469.292   8.3975  213.723   1.9146  216.587   1.9386 -2.863464 2.724649 
1 1 1   19    1   28 o  257.960   1.9601  666.071   10.112  667.216   14.396  664.956   14.206  258.177   2.7881  257.742   2.7559 0.4346008 3.920254 
1 1 1   19    1   29 o  295.494   1.6572  873.726   9.7858  877.500   14.146  870.263   13.551  296.102   2.3887  294.887   2.2977 1.214203 3.314440 
1 1 1   19    1   30 o  225.030   1.3947  506.346   6.2711  514.737   9.0963  498.745   8.6573  226.804   2.0053  223.257   1.9389 3.546265 2.789360 
1 1 1   19    1   31 o  181.502   1.1216  329.583   4.0714  332.221   5.7633  326.955   5.7523  182.227   1.5814  180.777   1.5910 1.450531 2.243190 
1 1 1   19    1   32 o  157.429   1.0444  247.995   3.2874  249.813   4.6037  246.103   4.6958  158.019   1.4567  156.839   1.4970 1.179947 2.088776 
1 1 1   19    1   33 o  146.004   0.9800  213.268   2.8615  212.733   4.0195  213.817   4.0746  145.819   1.3782  146.189   1.3936 -0.3703613 1.960011 
1 1 1   19    1   34 o  214.459   1.4751  460.754   6.3220  468.154   8.8081  452.891   9.0794  216.242   2.0366  212.676   2.1346 3.566498 2.950298 
1 1 1   19    1   35 o  103.515   0.8949  107.239   1.8414  107.505   2.4731  106.908   2.7586  103.662   1.1928  103.368   1.3344 0.2941208 1.789797 
1 1 1   19    1   36 o  228.097   1.2064  520.723   5.5030  526.113   7.8463  515.505   7.7201  229.258   1.7112  226.936   1.7009 2.321640 2.412791 
1 1 1   19    1   37 o   66.272   0.8674   43.908   1.1487   44.832   1.6653   43.069   1.5866   66.936   1.2439   65.608   1.2091 1.328011 1.734758 
1 1 1   19    1   38 o  104.848   0.8025  109.973   1.6826  110.942   2.4054  109.044   2.3544  105.299   1.1422  104.396   1.1277 0.9036179 1.605035 
1 1 1   19    1   39 o   84.730   0.7638   71.761   1.2894   72.620   1.9131   71.046   1.7455   85.192   1.1228   84.268   1.0357 0.9241562 1.527539 
1 1 1   19    1   40 o  128.436   0.8113  165.216   2.0795  167.471   2.8606  162.690   3.0282  129.369   1.1056  127.503   1.1875 1.866219 1.622503 
1 1 1   19    1   41 f   49.562   0.7746   24.562   0.7674   24.080   1.0631   25.087   1.1088   49.054   1.0836   50.069   1.1073 -1.014519 1.549252 
1 1 1   19    1   42 o   86.637   0.6505   75.092   1.1268   74.748   1.5734   75.455   1.6145   86.434   0.9102   86.840   0.9296 -0.4062805 1.300991 
1 1 1   19    1   43 o   36.531   0.7834   13.382   0.5694   13.613   0.7705   13.103   0.8450   36.882   1.0446   36.180   1.1678 0.7015266 1.566807 
1 1 1   19    1   44 f   50.853   0.5774   25.937   0.5830   26.423   0.7831   25.331   0.8732   51.391   0.7619   50.314   0.8677 1.076683 1.154702 
1 1 1   19    1   45 o   36.307   1.0411   13.187   0.7554   12.635   1.0425   13.797   1.0959   35.509   1.4680   37.105   1.4768 -1.596134 2.082276 
1 1 1   19    1   46 o   70.181   0.7143   49.302   1.0019   49.131   1.3885   49.487   1.4470   70.056   0.9910   70.306   1.0291 -0.2502594 1.428668 
1 1 1   19    1   47 o   60.074   0.7197   36.046   0.8633   34.652   1.1805   37.648   1.2657   58.830   1.0033   61.318   1.0321 -2.488323 1.439380 
1 1 1   19    1   48 o   47.304   0.7957   22.456   0.7515   21.494   1.0789   23.361   1.0473   46.316   1.1647   48.292   1.0844 -1.975895 1.591353 
1 1 1   19    1   49 o   64.577   0.6623   41.750   0.8552   42.655   1.2219   40.881   1.1975   65.262   0.9361   63.891   0.9371 1.371113 1.324591 
1 1 1   19    1   50 o   24.512   1.1315   6.0375   0.5540   6.0507   0.8047   6.0257   0.7637   24.534   1.6400   24.489   1.5593 0.4451942E-01 2.262987 
1 1 1   19    1   51 o   18.956   1.3693   3.6181   0.5174   3.7235   0.7677   3.5304   0.7005   19.203   1.9990   18.709   1.8719 0.4935207 2.738626 
1 1 1   19    1   52 o   17.007   1.4421   2.9245   0.4903   3.0539   0.7052   2.8034   0.6821   17.372   2.0298   16.642   2.0492 0.7294254 2.884299 
1 1 1   19    1   53 o   17.947   1.2704   3.2555   0.4560   3.2367   0.6482   3.2740   0.6416   17.894   1.8111   18.000   1.7821 -0.1060257 2.540886 
1 1 1   19    1   54 o   26.739   0.8622   7.1945   0.4593   7.2109   0.6809   7.1808   0.6221   26.760   1.2722   26.719   1.1641 0.4080009E-01 1.724416 
1 1 1   19    1   55 o   36.004   0.7471   13.117   0.5281   13.477   0.6896   12.606   0.8211   36.626   0.9414   35.382   1.1603 1.244450 1.494203 
1 1 1   19    1   56 o   24.192   0.7932   5.8961   0.3836   6.1977   0.5494   5.6094   0.5357   24.797   1.1078   23.586   1.1357 1.210907 1.586497 
1 1 1   19    1   57 o   11.896   1.3504   1.4470   0.2948   1.3899   0.3584   1.5666   0.5183   11.682   1.5341   12.110   2.2229 -0.4288960 2.700882 
1 1 1   19    1   58 o   20.532   0.6560   4.2640   0.2647   4.3314   0.3454   4.1682   0.4121   20.745   0.8325   20.318   1.0140 0.4262733 1.311996 
1 1 1   19    1   59 o   7.1304   1.5075   0.5428   0.2281   0.5369   0.2931   0.5520   0.3631   7.0565   1.9907   7.2043   2.2643 -0.1478181 3.014946 
1 1 1   19    1   60 o   18.746   0.5531   3.5514   0.2011   3.5714   0.2554   3.5188   0.3261   18.836   0.6780   18.657   0.8740 0.1796150 1.106147 
1 1 1   19    1   61 o   9.3340   0.8779   0.8945   0.1637   0.8906   0.2253   0.8988   0.2381   9.3190   1.2089   9.3489   1.2735 -0.2988243E-01 1.755868 
1 1 1   19    1   62 o   4.3391   1.1810   0.1155   0.1506   0.0018   0.2051   0.2484   0.2218   3.6335   1.5628   5.0447   1.7710 -1.411228 2.361951 
1 1 1   19    1   63 o   17.003   0.5795   3.0056   0.1722   2.8180   0.3329   3.0741   0.2012   16.554   1.0055   17.452   0.5763 -0.8981876 1.158967 
1 1 1   19    1   64 o   11.165   0.6568   1.2857   0.1435   1.2741   0.2269   1.2933   0.1852   11.089   1.0233   11.241   0.8238 -0.1526699 1.313685 
1 1 1   19    1   65 o   4.2630   1.0738   0.1569   0.1327  -0.0598   0.2070   0.3079   0.1728   3.3103   1.4896   5.2157   1.5469 -1.905344 2.147540 
1 1 1   19    1   66 o   6.7814   0.8851   0.5045   0.1141   0.5092   0.1841   0.5016   0.1454   6.6822   1.4205   6.8806   1.0564 -0.1984572 1.770208 
1 1 1   19    1   67 o   13.090   0.3719   1.7889   0.0877   1.6349   0.1605   1.8543   0.1047   12.626   0.6358   13.553   0.3861 -0.9278145 0.7438485 
1 1 1   19    1   68 o   4.5431   0.8087   0.2533   0.0865   0.0535   0.1411   0.3737   0.1095   3.1687   1.3264   5.9176   0.9255 -2.748880 1.617346 
1 1 1   19    1   69 o   3.1021   0.9061   0.0661   0.0928   0.0107   0.1464   0.1033   0.1200   2.9226   1.2882   3.2816   1.2746 -0.3589611 1.812199 
1 1 1   19    1   70 o   6.7534   0.5797   0.4905   0.0720   0.5035   0.1302   0.4848   0.0864   6.7132   0.9694   6.7936   0.6359 -0.8041525E-01 1.159348 
1 1 1   19    1   71 o   7.0231   0.5945   0.5375   0.0832   0.5832   0.1177   0.4918   0.1177   7.3487   0.8005   6.6976   0.8790 0.6511321 1.188918 
1 1 1   19    1   72 o   3.8872   0.8739   0.1842   0.0770   0.1584   0.1100   0.2089   0.1078   3.6455   1.2502   4.1288   1.2213 -0.4833131 1.747729 
1 1 1   19    1   73 o   4.3077   0.7300   0.2173   0.0692   0.3364   0.0976   0.0971   0.0981   5.5376   0.8817   3.0779   1.1638 2.459697 1.460080 
1 1 1   19    1   74 o   3.4767   0.7549   0.1359   0.0612   0.2040   0.0885   0.0733   0.0848   4.1576   1.0605   2.7957   1.0747 1.361897 1.509856 
1 1 1   19    1   75 o   4.4082   0.6330   0.2215   0.0544   0.1783   0.0802   0.2583   0.0740   3.9056   1.0171   4.9109   0.7538 -1.005264 1.266019 
1 1 1   19    1   76 o   3.6025   0.6307   0.1557   0.0485   0.0813   0.0776   0.2035   0.0622   2.8296   1.0420   4.3754   0.7110 -1.545780 1.261496 
1 1 1   19    1   77 o   2.5423   0.6661   0.0617   0.0446   0.0662   0.0682   0.0584   0.0590   2.6181   0.9745   2.4665   0.9085 0.1515388 1.332270 
1 1 1   19    2    0 o  221.414   2.2241  490.603   13.922  490.603   13.922  490.603   13.922  221.414   3.1454  221.414   3.1454 0.000000 0.000000 
1 1 1   19    2    1 o  141.045   1.4376  198.999   4.0546  195.488   5.7540  202.462   5.7144  139.809   2.0578  142.281   2.0081 -2.472443 2.875265 
1 1 1   19    2    2 o  458.735   2.3556  2104.92   21.611  2095.71   30.417  2114.30   30.711  457.722   3.3227  459.748   3.3400 -2.025909 4.711231 
1 1 1   19    2    3 f  407.176   2.2155  1658.29   18.041  1665.22   25.658  1651.51   25.373  408.017   3.1442  406.335   3.1222 1.682434 4.431063 
1 1 1   19    2    4 o  521.994   2.7010  2725.14   28.161  2739.41   40.928  2712.31   38.809  523.286   3.9107  520.702   3.7266 2.584106 5.401938 
1 1 1   19    2    5 o  338.311   2.1351  1144.82   14.446  1146.60   20.446  1143.05   20.415  338.573   3.0194  338.048   3.0195 0.5246582 4.270185 
1 1 1   19    2    6 o  381.714   2.1636  1457.39   16.495  1456.78   22.747  1458.07   23.956  381.632   2.9803  381.796   3.1372 -0.1643677 4.327139 
1 1 1   19    2    7 o  317.039   2.1802  1005.22   13.823  991.239   19.393  1019.66   19.708  314.799   3.0802  319.279   3.0863 -4.480286 4.360316 
1 1 1   19    2    8 o  286.720   1.6518  822.140   9.4715  830.473   13.468  813.984   13.323  288.158   2.3368  285.283   2.3351 2.874969 3.303527 
1 1 1   19    2    9 o  548.370   2.7576  3008.33   30.244  3018.39   42.877  2998.36   42.666  549.282   3.9030  547.457   3.8968 1.825073 5.515269 
1 1 1   19    2   10 o  957.849   4.6815  9186.19   89.683  9190.71  126.885  9181.68  126.776  958.084   6.6218  957.614   6.6194 0.4699097 9.362935 
1 1 1   19    2   11 o  346.056   2.2980  1199.52   15.829  1215.13   21.444  1180.82   23.463  348.539   3.0763  343.573   3.4145 4.966125 4.595924 
1 1 1   19    2   12 o  380.364   2.2982  1447.22   17.483  1435.59   24.688  1458.92   24.761  378.831   3.2585  381.897   3.2418 -3.066467 4.596425 
1 1 1   19    2   13 o  253.117   1.6857  641.210   8.5174  633.653   12.391  647.979   11.727  251.700   2.4615  254.533   2.3036 -2.832489 3.371325 
1 1 1   19    2   14 o  497.883   2.7534  2479.99   27.416  2495.41   39.004  2464.94   38.545  499.412   3.9050  496.355   3.8828 3.057098 5.506865 
1 1 1   19    2   15 o  115.056   1.6005  132.318   3.6794  134.270   5.3378  130.551   5.0789  115.864   2.3035  114.249   2.2227 1.615013 3.201017 
1 1 1   19    2   16 o   86.406   1.9586   74.860   3.3758   71.501   4.8834   77.935   4.6719   84.544   2.8880   88.269   2.6464 -3.724495 3.917169 
1 1 1   19    2   17 o  206.125   1.5046  424.786   6.2003  431.071   8.9125  418.891   8.6314  207.602   2.1465  204.649   2.1088 2.953033 3.009111 
1 1 1   19    2   18 o  424.740   2.4965  1805.09   21.207  1798.93   29.979  1811.26   30.003  424.015   3.5352  425.466   3.5259 -1.451691 4.992950 
1 1 1   19    2   19 o  162.597   1.4341  264.039   4.6567  271.280   6.8089  257.675   6.3829  164.688   2.0672  160.507   1.9884 4.181702 2.868282 
1 1 1   19    2   20 o  234.613   1.7581  550.827   8.1258  551.832   10.618  549.406   12.623  234.878   2.2604  234.348   2.6933 0.5305939 3.516133 
1 1 1   19    2   21 o  210.868   1.8079  445.184   7.4235  446.374   9.4801  443.297   11.936  211.243   2.2439  210.494   2.8353 0.7487946 3.615781 
1 1 1   19    2   22 o  164.400   1.2700  270.238   4.1746  266.083   5.8239  274.629   5.9869  163.102   1.7854  165.699   1.8065 -2.598022 2.539913 
1 1 1   19    2   23 o  251.328   1.8416  631.716   9.1708  629.769   12.159  634.285   13.967  250.889   2.4232  251.767   2.7739 -0.8782196 3.683199 
1 1 1   19    2   24 o  171.211   1.2798  293.684   4.3624  298.375   5.9215  288.117   6.4512  172.711   1.7143  169.711   1.9006 3.000443 2.559532 
1 1 1   19    2   25 o  244.586   1.5366  597.599   7.4843  588.993   10.094  608.108   11.154  242.638   2.0800  246.534   2.2622 -3.895844 3.073122 
1 1 1   19    2   26 o  102.404   1.2901  105.016   2.6358  106.636   3.6203  103.189   3.8451  103.247   1.7532  101.562   1.8930 1.685440 2.580159 
1 1 1   19    2   27 o  203.817   1.3372  416.531   5.4039  422.973   7.2157  408.303   8.1547  205.622   1.7546  202.012   2.0184 3.610168 2.674403 
1 1 1   19    2   28 o  170.617   1.2168  291.410   4.1460  294.799   5.7288  287.683   6.0078  171.662   1.6686  169.573   1.7715 2.088791 2.433589 
1 1 1   19    2   29 o  152.128   1.1703  231.524   3.5606  232.389   5.0603  230.675   5.0109  152.409   1.6601  151.846   1.6500 0.5628967 2.340614 
1 1 1   19    2   30 o  179.779   1.2792  322.959   4.5411  326.147   7.0176  320.662   5.9564  180.533   1.9436  179.025   1.6636 1.507965 2.558302 
1 1 1   19    2   31 o  220.785   1.2127  487.763   5.3551  491.245   7.5821  484.297   7.5643  221.572   1.7110  219.998   1.7192 1.573135 2.425495 
1 1 1   19    2   32 o  172.870   1.0251  298.991   3.5442  301.595   5.0231  296.408   5.0016  173.620   1.4466  172.120   1.4530 1.500107 2.050280 
1 1 1   19    2   33 o  123.448   0.9770  152.375   2.4060  153.831   3.5398  151.125   3.2802  123.993   1.4274  122.902   1.3345 1.090805 1.954066 
1 1 1   19    2   34 o   46.684   1.2198   21.806   1.1385   21.543   1.5861   22.085   1.6351   46.394   1.7094   46.973   1.7405 -0.5788689 2.439506 
1 1 1   19    2   35 o   58.013   1.0110   33.629   1.1713   34.546   1.7117   32.821   1.6063   58.756   1.4566   57.271   1.4024 1.484936 2.021957 
1 1 1   19    2   36 o   63.142   0.9013   39.950   1.1364   41.283   1.5815   38.528   1.6340   64.233   1.2310   62.051   1.3167 2.182808 1.802539 
1 1 1   19    2   37 o   76.221   0.7897   58.131   1.2038   58.519   1.6943   57.735   1.7106   76.478   1.1077   75.963   1.1260 0.5150681 1.579469 
1 1 1   19    2   38 o   67.583   0.8255   45.738   1.1115   46.117   1.5101   45.290   1.6419   67.890   1.1122   67.275   1.2203 0.6148834 1.651053 
1 1 1   19    2   39 o   78.695   0.8103   61.976   1.2752   62.499   1.7946   61.442   1.8124   79.031   1.1354   78.359   1.1565 0.6722336 1.620657 
1 1 1   19    2   40 f   96.853   0.7572   93.906   1.4595   93.478   2.1728   94.258   1.9701   96.649   1.1241   97.058   1.0149 -0.4090805 1.514458 
1 1 1   19    2   41 o   31.412   1.0782   9.8956   0.6764   10.230   0.9418   9.5393   0.9719   31.963   1.4733   30.862   1.5746 1.101080 2.156398 
1 1 1   19    2   42 o   44.788   0.7500   20.001   0.6701   19.082   0.9093   21.094   0.9914   43.666   1.0412   45.909   1.0798 -2.242878 1.499989 
1 1 1   19    2   43 o   51.854   0.6361   26.924   0.6591   27.380   0.9172   26.437   0.9478   52.310   0.8767   51.399   0.9220 0.9107323 1.272283 
1 1 1   19    2   44 o   47.627   0.6527   22.576   0.6131   23.434   0.9577   21.981   0.7980   48.386   0.9897   46.868   0.8513 1.518406 1.305426 
1 1 1   19    2   45 o   85.443   0.8147   72.717   1.3610   74.931   2.1817   71.307   1.7413   86.490   1.2613   84.396   1.0316 2.093971 1.629415 
1 1 1   19    2   46 o   18.588   1.9019   3.5173   0.6782   4.4468   0.9980   2.7199   0.9244   21.018   2.3742   16.158   2.9720 4.860161 3.803838 
1 1 1   19    2   47 o   20.011   1.6303   4.0296   0.6517   4.1029   0.9491   3.9643   0.8964   20.180   2.3515   19.842   2.2589 0.3380928 3.260665 
1 1 1   19    2   48 o   30.180   1.0731   9.1308   0.6473   9.5786   0.9339   8.7168   0.8979   30.892   1.5115   29.469   1.5235 1.423292 2.146147 
1 1 1   19    2   49 o   40.007   0.8046   15.998   0.6428   17.300   0.9354   14.833   0.8847   41.545   1.1258   38.468   1.1499 3.077503 1.609262 
1 1 1   19    2   50 o   8.4456   2.2542   0.5383   0.5208   0.4984   0.7491   0.5757   0.7246   8.3647   3.2000   8.5266   3.1758 -0.1618805 4.508416 
1 1 1   19    2   51 o   46.781   0.6457   21.893   0.6033   22.659   0.8824   21.221   0.8267   47.546   0.9280   46.016   0.8982 1.530270 1.291489 
1 1 1   19    2   52 o   25.369   0.9968   6.4590   0.4989   6.5724   0.7747   6.3786   0.6521   25.546   1.5162   25.191   1.2943 0.3554211 1.993513 
1 1 1   19    2   53 o   14.286   1.6060   2.1178   0.4347   2.8557   0.6380   1.4785   0.5939   16.784   1.9007   11.788   2.5893 4.996056 3.212073 
1 1 1   19    2   54 o   41.466   0.6149   17.258   0.5100   17.238   0.7225   17.277   0.7199   41.442   0.8717   41.491   0.8676 -0.4841232E-01 1.229864 
1 1 1   19    2   55 o   22.573   1.0475   5.2686   0.4128   5.3906   0.4818   4.9321   0.8000   23.146   1.0409   22.000   1.8182 1.145269 2.095066 
1 1 1   19    2   56 o   34.635   0.5562   12.055   0.3832   11.988   0.5715   12.110   0.5166   34.539   0.8273   34.731   0.7438 -0.1914063 1.112494 
1 1 1   19    2   57 o   18.477   0.7632   3.4618   0.2809   3.6833   0.3889   3.2204   0.4060   19.108   1.0177   17.847   1.1375 1.260405 1.526323 
1 1 1   19    2   58 o   6.1598   1.5251   0.3608   0.2330   0.4113   0.3234   0.3062   0.3361   6.4036   2.1438   5.9159   2.1696 0.4876995 3.050125 
1 1 1   19    2   59 o   12.831   0.9729   1.6921   0.2489   1.5676   0.3555   1.8118   0.3486   12.352   1.4390   13.310   1.3097 -0.9579439 1.945809 
1 1 1   19    2   60 o   12.001   0.9658   1.4827   0.2287   1.8126   0.3317   1.1838   0.3157   13.303   1.2467   10.700   1.4753 2.602651 1.931559 
1 1 1   19    2   61 o   16.033   0.6608   2.6164   0.2116   2.5206   0.3032   2.7074   0.2955   15.738   0.9634   16.327   0.9048 -0.5896568 1.321665 
1 1 1   19    2   62 o   5.0100   1.3593   0.2083   0.1914   0.2239   0.2730   0.1932   0.2683   5.0978   1.9370   4.9222   1.9074 0.1756024 2.718519 
1 1 1   19    2   63 o   13.410   0.7650   1.8208   0.2013   1.6533   0.2568   2.0883   0.3245   12.657   1.0143   14.164   1.1454 -1.507387 1.529956 
1 1 1   19    2   64 o   3.8279   1.1636   0.0183   0.1626   0.0875   0.2309  -0.0498   0.2289   4.1118   1.7073   3.5439   1.5813 0.5679884 2.327133 
1 1 1   19    2   65 f   9.6893   0.7567   0.9843   0.1462   1.0736   0.2173   0.9105   0.1975   10.085   1.0775   9.2937   1.0625 0.7911644 1.513300 
1 1 1   19    2   66 o   15.477   0.4453   2.4474   0.1378   2.3657   0.1906   2.5366   0.1993   15.209   0.6267   15.746   0.6329 -0.5364323 0.8906212 
1 1 1   19    2   67 o   4.8748   0.9350   0.2893   0.1032   0.1196   0.1618   0.4057   0.1341   3.7254   1.4718   6.0243   1.1537 -2.298899 1.870075 
1 1 1   19    2   68 o   5.8706   0.7810   0.3727   0.0886   0.5209   0.1390   0.2714   0.1150   6.9155   1.0051   4.8257   1.1957 2.089822 1.562044 
1 1 1   19    2   69 o   3.9186   0.9141   0.1873   0.0825   0.1650   0.1380   0.1996   0.1028   3.7622   1.3890   4.0750   1.1888 -0.3128176 1.828292 
1 1 1   19    2   70 o   7.9433   0.4801   0.6606   0.0740   0.6950   0.1213   0.6402   0.0934   8.0569   0.7527   7.8296   0.5963 0.2272987 0.9602696 
1 1 1   19    2   71 o   3.1725   0.8548   0.1042   0.0750   0.0879   0.1186   0.1151   0.0968   3.1139   1.2497   3.2311   1.1666 -0.1171851 1.709595 
1 1 1   19    2   72 o   3.5871   0.8581   0.1524   0.0733   0.1569   0.1044   0.1480   0.1028   3.6288   1.2180   3.5454   1.2089 0.8343029E-01 1.716123 
1 1 1   19    2   73 o   4.1087   0.7021   0.1939   0.0553   0.2024   0.0930   0.1893   0.0688   4.1183   1.1057   4.0991   0.8657 0.1917124E-01 1.404266 
1 1 1   19    2   74 f   2.3830   0.7133   0.0191   0.0597   0.0480   0.0852  -0.0087   0.0836   2.5878   1.0506   2.1782   0.9650 0.4096649 1.426522 
1 1 1   19    2   75 o   2.1437   0.6772  -0.0143   0.0590  -0.0321   0.0917  -0.0017   0.0770   2.1456   0.9756   2.1418   0.9393 0.3843307E-02 1.354332 
1 1 1   19    2   76 o   2.3613   0.6824   0.0344   0.0517   0.0063   0.0818   0.0530   0.0666   2.2519   0.9781   2.4706   0.9519 -0.2186289 1.364835 
1 1 1   19    2   77 o   2.9080   0.7944   0.0797   0.0639   0.0771   0.0803   0.0841   0.1053   2.8049   1.0550   3.0111   1.1880 -0.2061667 1.588823 
1 1 1   19    3    0 o   55.391   2.7572   31.142   4.2765   31.142   4.2765   31.142   4.2765   55.391   3.8992   55.391   3.8992 0.000000 0.000000 
1 1 1   19    3    1 o  293.555   1.6796  861.273   9.8555  844.801   13.664  879.132   14.228  290.633   2.3508  296.478   2.3995 -5.845581 3.359177 
1 1 1   19    3    2 o  255.827   1.6082  654.752   8.2201  658.790   11.389  650.362   11.876  256.652   2.2188  255.003   2.3286 1.648773 3.216442 
1 1 1   19    3    3 o   82.451   1.8990   68.035   3.1278   72.007   4.4334   64.098   4.4136   84.849   2.6125   80.053   2.7566 4.796188 3.797923 
1 1 1   19    3    4 o  266.772   1.8458  711.602   9.7777  713.533   14.746  710.086   13.062  267.092   2.7605  266.452   2.4511 0.6400757 3.691645 
1 1 1   19    3    5 o  340.648   2.2561  1160.75   15.371  1160.31   21.782  1161.18   21.694  340.585   3.1978  340.712   3.1836 -0.1274109 4.512285 
1 1 1   19    3    6 f  412.063   2.3971  1698.74   19.732  1693.71   28.584  1703.31   27.274  411.477   3.4733  412.648   3.3047 -1.171234 4.794292 
1 1 1   19    3    7 o  632.420   3.1460  4001.83   39.791  4008.04   56.347  3995.65   56.200  632.909   4.4514  631.931   4.4467 0.9785767 6.291923 
1 1 1   19    3    8 o  165.388   1.4338  273.176   4.7277  268.883   6.4134  278.285   6.9967  163.967   1.9557  166.808   2.0972 -2.840759 2.867583 
1 1 1   19    3    9 o  686.003   3.3925  4709.25   46.545  4721.41   65.999  4697.21   65.650  686.884   4.8043  685.123   4.7911 1.761658 6.784969 
1 1 1   19    3   10 o  768.213   3.9667  5907.49   60.683  5908.82   82.107  5905.90   90.083  768.343   5.3431  768.083   5.8642 0.2602539 7.933308 
1 1 1   19    3   11 o  441.564   2.4833  1950.56   21.930  1956.44   31.066  1944.73   30.963  442.227   3.5124  440.901   3.5114 1.325439 4.966557 
1 1 1   19    3   12 o  286.511   3.0427  818.558   16.727  831.472   28.027  811.413   20.846  288.234   4.8619  284.787   3.6599 3.447296 6.085477 
1 1 1   19    3   13 o  806.930   4.5685  6520.78   73.723  6563.98  105.117  6478.97  103.423  809.554   6.4923  804.306   6.4293 5.247131 9.137061 
1 1 1   19    3   14 o  275.861   2.0879  761.427   11.479  759.231   16.947  763.288   15.603  275.490   3.0757  276.233   2.8243 -0.7431335 4.175773 
1 1 1   19    3   15 o  264.738   1.9624  700.514   10.135  703.706   16.251  698.483   12.965  265.221   3.0637  264.254   2.4532 0.9672546 3.924859 
1 1 1   19    3   16 o  176.062   1.5335  310.106   5.3812  310.785   7.3161  309.305   7.9428  176.274   2.0752  175.850   2.2584 0.4234772 3.067064 
1 1 1   19    3   17 o  206.451   1.7251  426.493   7.0000  427.151   9.0974  425.539   10.960  206.652   2.2011  206.250   2.6569 0.4013824 3.450250 
1 1 1   19    3   18 o  335.211   2.1706  1123.72   14.542  1137.21   21.008  1111.31   20.151  337.139   3.1156  333.283   3.0231 3.855988 4.341238 
1 1 1   19    3   19 o  270.048   1.7005  729.576   9.0932  729.987   12.043  729.032   13.869  270.143   2.2289  269.954   2.5689 0.1895447 3.401060 
1 1 1   19    3   20 o  370.483   2.0963  1372.88   15.524  1358.82   21.556  1388.03   22.376  368.517   2.9246  372.450   3.0039 -3.933441 4.192514 
1 1 1   19    3   21 o  258.063   1.5860  666.177   8.1805  664.811   11.359  667.648   11.791  257.790   2.2031  258.336   2.2821 -0.5458679 3.172036 
1 1 1   19    3   22 o  177.941   1.7952  316.575   6.3862  308.641   8.8740  325.098   9.1976  175.631   2.5263  180.252   2.5513 -4.620636 3.590485 
1 1 1   19    3   23 o  165.243   1.3213  273.140   4.3667  275.705   6.1912  270.601   6.1598  166.015   1.8646  164.471   1.8726 1.543991 2.642637 
1 1 1   19    3   24 f  322.088   1.7957  1037.74   11.543  1032.61   15.793  1043.61   16.911  321.242   2.4582  322.934   2.6184 -1.692322 3.591481 
1 1 1   19    3   25 o  214.697   1.2984  461.160   5.5741  462.998   7.8132  459.255   7.9547  215.133   1.8159  214.260   1.8563 0.8732300 2.596817 
1 1 1   19    3   26 o  304.193   1.7072  926.018   10.379  926.733   14.967  925.355   14.405  304.301   2.4593  304.084   2.3686 0.2174072 3.414434 
1 1 1   19    3   27 o   49.258   1.7129   24.314   1.6839   22.402   2.3756   26.244   2.3871   47.308   2.5108   51.208   2.3308 -3.899864 3.425893 
1 1 1   19    3   28 o  277.820   1.5334  772.244   8.5173  765.428   11.871  779.475   12.227  276.559   2.1462  279.081   2.1906 -2.521637 3.066780 
1 1 1   19    3   29 o   96.973   1.0371   94.056   2.0107   93.415   2.8027   94.736   2.8864   96.633   1.4502   97.313   1.4830 -0.6800308 2.074235 
1 1 1   19    3   30 o  116.726   1.0657  136.385   2.4863  138.717   3.4746  133.937   3.5592  117.751   1.4754  115.702   1.5381 2.048767 2.131318 
1 1 1   19    3   31 o  161.621   1.0573  261.301   3.4152  259.851   4.7359  262.873   4.9296  161.156   1.4694  162.087   1.5207 -0.9313202 2.114581 
1 1 1   19    3   32 o   91.573   1.0364   83.922   1.8950   83.618   2.7576   84.195   2.6086   91.414   1.5083   91.732   1.4219 -0.3182983 2.072835 
1 1 1   19    3   33 o   46.522   1.2479   21.670   1.1600   21.819   1.6087   21.509   1.6743   46.689   1.7228   46.355   1.8060 0.3347969 2.495891 
1 1 1   19    3   34 o   78.548   0.8643   61.700   1.3570   60.936   1.8829   62.525   1.9575   78.043   1.2063   79.053   1.2381 -1.009529 1.728603 
1 1 1   19    3   35 o   72.794   0.8859   52.824   1.2817   54.722   1.9371   51.345   1.7095   73.951   1.3097   71.637   1.1931 2.313698 1.771724 
1 1 1   19    3   36 o  115.969   0.8071  134.554   1.8717  134.189   2.6227  134.933   2.6720  115.809   1.1323  116.129   1.1504 -0.3197174 1.614215 
1 1 1   19    3   37 o   71.560   0.7927   51.237   1.1344   51.851   1.6060   50.626   1.6026   71.988   1.1155   71.132   1.1265 0.8563385 1.585334 
1 1 1   19    3   38 o   67.561   0.7801   45.690   1.0533   46.160   1.4645   45.187   1.5159   67.922   1.0781   67.200   1.1279 0.7212143 1.560259 
1 1 1   19    3   39 o   50.388   0.8607   25.425   0.8665   26.767   1.2269   24.090   1.2240   51.717   1.1862   49.060   1.2474 2.656303 1.721370 
1 1 1   19    3   40 o   61.423   0.8426   37.718   1.0345   39.365   1.4913   36.191   1.4363   62.714   1.1890   60.133   1.1943 2.580975 1.685225 
1 1 1   19    3   41 o   50.119   0.7828   25.137   0.7846   25.462   1.1164   24.820   1.1029   50.439   1.1067   49.798   1.1074 0.6409149 1.565602 
1 1 1   19    3   42 o   44.403   0.7730   19.693   0.6857   18.871   0.9425   20.617   0.9994   43.421   1.0853   45.385   1.1010 -1.964256 1.545982 
1 1 1   19    3   43 o   60.353   0.6340   36.417   0.7649   35.443   1.0605   37.473   1.1042   59.513   0.8910   61.193   0.9023 -1.679855 1.268052 
1 1 1   19    3   44 o   85.989   0.6057   73.990   1.0414   73.682   1.4572   74.311   1.4889   85.807   0.8491   86.171   0.8639 -0.3643951 1.211349 
1 1 1   19    3   45 o   12.662   2.3405   1.5344   0.6794   2.8818   0.9970   0.3664   0.9282   16.621   3.1143   8.7036   3.4947 7.917330 4.681047 
1 1 1   19    3   46 o   20.144   1.6406   4.0861   0.6592   4.0846   0.9684   4.0873   0.8998   20.136   2.4046   20.153   2.2325 -0.1677322E-01 3.281169 
1 1 1   19    3   47 o   22.497   1.4064   5.0891   0.6321   5.1572   0.9182   5.0278   0.8716   22.638   2.0280   22.357   1.9492 0.2804508 2.812814 
1 1 1   19    3   48 o   49.593   0.7213   24.678   0.7143   23.446   1.0205   25.862   1.0001   48.375   1.0548   50.812   0.9841 -2.436855 1.442608 
1 1 1   19    3   49 o   44.925   0.7622   20.316   0.6812   19.220   0.9996   21.266   0.9308   43.783   1.1415   46.067   1.0103 -2.284431 1.524379 
1 1 1   19    3   50 o   41.963   0.7664   17.663   0.6428   17.621   0.9248   17.702   0.8941   41.913   1.1033   42.014   1.0641 -0.1007233 1.532782 
1 1 1   19    3   51 o   34.580   0.8090   12.006   0.5591   11.954   0.8046   12.054   0.7775   34.505   1.1659   34.654   1.1218 -0.1487732 1.617972 
1 1 1   19    3   52 o   12.619   1.8501   1.6134   0.4796   2.8602   0.7257   0.6467   0.6390   16.779   2.1626   8.4586   3.0024 8.320672 3.700141 
1 1 1   19    3   53 o   28.649   0.8161   8.2131   0.4663   7.6621   0.6315   8.8736   0.6914   27.600   1.1441   29.699   1.1640 -2.099066 1.632107 
1 1 1   19    3   54 f   27.047   0.7412   7.3541   0.4007   7.0335   0.5607   7.6889   0.5730   26.442   1.0602   27.651   1.0361 -1.208340 1.482410 
1 1 1   19    3   55 o   32.505   0.7509   10.723   0.4784   11.073   0.6238   10.222   0.7456   33.180   0.9400   31.829   1.1712 1.351461 1.501801 
1 1 1   19    3   56 o   17.907   0.8323   3.2462   0.2976   3.4347   0.4191   3.0545   0.4227   18.438   1.1365   17.375   1.2164 1.063091 1.664694 
1 1 1   19    3   57 o   11.762   1.1167   1.4160   0.2627   1.4084   0.3680   1.4239   0.3750   11.732   1.5683   11.793   1.5901 -0.6063747E-01 2.233436 
1 1 1   19    3   58 o   23.672   0.5355   5.6146   0.2528   5.2595   0.3426   6.0392   0.3746   22.856   0.7495   24.488   0.7649 -1.632248 1.070946 
1 1 1   19    3   59 o   10.760   0.9711   1.1899   0.2087   1.2054   0.2893   1.1730   0.3014   10.841   1.3343   10.679   1.4112 0.1623592 1.942191 
1 1 1   19    3   60 o   11.128   0.8699   1.2726   0.1933   1.3518   0.2728   1.1928   0.2739   11.486   1.1875   10.771   1.2716 0.7153053 1.739899 
1 1 1   19    3   61 o   5.7642   1.2485   0.3490   0.1702   0.5215   0.2331   0.1519   0.2491   6.8858   1.7002   4.6426   1.8287 2.243217 2.496958 
1 1 1   19    3   62 o   18.257   0.4133   3.3944   0.1487   3.5640   0.1972   3.1711   0.2263   18.807   0.5244   17.708   0.6390 1.099596 0.8266305 
1 1 1   19    3   63 o   16.088   0.4171   2.6700   0.1267   2.7855   0.1574   2.4571   0.2137   16.626   0.4733   15.550   0.6871 1.076341 0.8342838 
1 1 1   19    3   64 o   4.8723   1.1366   0.2601   0.1295   0.2198   0.1829   0.3006   0.1834   4.5828   1.6081   5.1618   1.6068 -0.5790486 2.273281 
1 1 1   19    3   65 o   6.6765   0.9708   0.4954   0.1250   0.6086   0.1892   0.4078   0.1665   7.3787   1.3309   5.9742   1.4137 1.404418 1.941620 
1 1 1   19    3   66 o   9.0820   0.6619   0.8606   0.1185   1.0815   0.1767   0.6800   0.1597   10.163   0.8694   8.0011   0.9982 2.161666 1.323719 
1 1 1   19    3   67 o   3.8798   1.0289   0.1540   0.1073   0.1608   0.1631   0.1488   0.1424   3.9596   1.4994   3.7999   1.4093 0.1596389 2.057758 
1 1 1   19    3   68 o   8.9407   0.4780   0.8340   0.0848   0.8519   0.1286   0.8203   0.1128   9.0022   0.7145   8.8791   0.6352 0.1231050 0.9560577 
1 1 1   19    3   69 o   3.6463   0.9158   0.1562   0.0856   0.1112   0.1241   0.1972   0.1184   3.3014   1.2933   3.9913   1.2971 -0.6898971 1.831636 
1 1 1   19    3   70 f   5.6377   0.7521   0.3936   0.0785   0.2667   0.1250   0.4763   0.1009   4.6079   1.3001   6.6675   0.7564 -2.059633 1.504152 
1 1 1   19    3   71 o   4.4705   0.8600   0.2494   0.0783   0.2206   0.1289   0.2662   0.0985   4.1784   1.3535   4.7627   1.0615 -0.5843792 1.720048 
1 1 1   19    3   72 o   3.7795   0.7263   0.1716   0.0564   0.1398   0.0920   0.1908   0.0714   3.4577   1.1436   4.1014   0.8956 -0.6437168 1.452548 
1 1 1   19    3   73 o   2.9853   0.7598   0.0863   0.0649   0.1507   0.0848  -0.0044   0.1007   3.5762   1.0887   2.3943   1.0601 1.181911 1.519587 
1 1 1   19    3   74 o   2.5500   0.6665   0.0411   0.0552  -0.0825   0.0889   0.1188   0.0704   1.8791   0.8879   3.2208   0.9944 -1.341748 1.333100 
1 1 1   19    3   75 o   3.2159   0.7658   0.1172   0.0581   0.1173   0.0874   0.1172   0.0777   3.2251   1.1138   3.2066   1.0512 0.1844645E-01 1.531511 
1 1 1   19    3   76 o   2.7078   0.6978   0.0743   0.0491   0.0615   0.0762   0.0834   0.0643   2.6289   1.0170   2.7868   0.9556 -0.1578546 1.395510 
1 1 1   19    4    0 o  540.356   2.7210  2920.93   41.582  2920.93   41.582  2920.93   41.582  540.356   3.8481  540.356   3.8481 0.000000 0.000000 
1 1 1   19    4    1 o  388.429   2.2693  1508.39   17.621  1536.01   25.382  1482.70   24.483  391.858   3.2386  385.000   3.1796 6.858459 4.538546 
1 1 1   19    4    2 o  342.199   1.8634  1171.17   12.752  1164.97   17.914  1177.54   18.157  341.281   2.6245  343.116   2.6459 -1.835266 3.726725 
1 1 1   19    4    3 o  252.012   2.0393  635.033   10.246  632.457   13.933  638.067   15.120  251.458   2.7705  252.566   2.9933 -1.108017 4.078615 
1 1 1   19    4    4 o  333.469   1.8748  1111.23   12.474  1097.92   17.017  1126.68   18.340  331.315   2.5681  335.623   2.7322 -4.307434 3.749643 
1 1 1   19    4    5 o  223.648   1.6386  500.693   7.2832  496.429   10.908  504.124   9.7836  222.786   2.4480  224.510   2.1789 -1.724319 3.277251 
1 1 1   19    4    6 o  403.736   2.2194  1631.05   17.848  1624.82   26.436  1636.26   24.194  403.021   3.2798  404.450   2.9910 -1.428467 4.438770 
1 1 1   19    4    7 o  161.454   1.7531  261.311   5.6313  266.941   7.6320  254.583   8.3432  163.369   2.3358  159.539   2.6148 3.830002 3.506155 
1 1 1   19    4    8 o  289.869   2.0162  840.232   11.687  828.401   16.339  852.625   16.723  287.780   2.8388  291.957   2.8639 -4.176605 4.032482 
1 1 1   19    4    9 o  276.250   2.3224  766.547   12.684  741.798   19.296  785.377   16.831  272.300   3.5432  280.201   3.0034 -7.901764 4.644868 
1 1 1   19    4   10 f  473.089   2.9771  2237.38   27.894  2223.89   36.906  2255.36   42.601  471.448   3.9141  474.730   4.4868 -3.282471 5.954153 
1 1 1   19    4   11 o   46.041   3.3283   21.194   3.0584   23.166   4.4006   19.351   4.2536   48.112   4.5733   43.970   4.8369 4.141605 6.656600 
1 1 1   19    4   12 o  402.942   2.5839  1622.35   20.596  1639.05   31.623  1610.06   27.141  404.724   3.9067  401.161   3.3828 3.563202 5.167782 
1 1 1   19    4   13 o  363.936   2.2135  1324.89   16.109  1334.39   23.019  1315.77   22.552  365.214   3.1514  362.659   3.1092 2.555023 4.427042 
1 1 1   19    4   14 o  299.790   1.8657  898.988   11.173  898.108   15.419  899.960   16.213  299.638   2.5729  299.942   2.7027 -0.3039856 3.731501 
1 1 1   19    4   15 o  311.848   2.0835  972.520   12.914  976.384   19.392  969.442   17.311  312.397   3.1038  311.299   2.7804 1.097809 4.167052 
1 1 1   19    4   16 o  294.644   2.2975  873.407   13.148  889.245   16.787  848.272   21.146  298.139   2.8152  291.149   3.6315 6.990204 4.594923 
1 1 1   19    4   17 o  232.319   1.5258  539.971   7.0872  544.842   9.9319  534.917   10.116  233.388   2.1278  231.251   2.1873 2.137100 3.051506 
1 1 1   19    4   18 o   72.890   1.7465   53.168   2.5424   53.500   3.5077   52.802   3.6901   73.130   2.3983   72.650   2.5396 0.4802094 3.493065 
1 1 1   19    4   19 o  187.432   1.3734  351.389   5.1428  351.031   7.1074  351.783   7.4506  187.333   1.8970  187.531   1.9865 -0.1981049 2.746782 
1 1 1   19    4   20 o  334.606   1.8360  1120.15   12.283  1115.55   17.142  1124.99   17.608  333.903   2.5670  335.310   2.6256 -1.406647 3.671942 
1 1 1   19    4   21 o  274.013   1.5082  751.099   8.2621  749.169   11.520  753.145   11.856  273.652   2.1048  274.374   2.1606 -0.7220459 3.016363 
1 1 1   19    4   22 o  319.680   1.8933  1021.96   12.063  1014.01   16.364  1031.41   17.854  318.329   2.5703  321.030   2.7807 -2.701111 3.786606 
1 1 1   19    4   23 o  142.608   1.1069  203.451   3.1528  203.952   4.3514  202.897   4.5745  142.794   1.5237  142.422   1.6060 0.3719025 2.213747 
1 1 1   19    4   24 o  157.066   1.2697  246.796   3.9883  243.743   5.6353  249.861   5.6454  156.092   1.8051  158.040   1.7861 -1.947556 2.539400 
1 1 1   19    4   25 o  241.932   1.3408  585.446   6.4838  581.252   9.0036  589.964   9.3451  241.034   1.8677  242.830   1.9242 -1.796097 2.681574 
1 1 1   19    4   26 o   50.755   1.5086   25.804   1.5282   26.201   2.1034   25.359   2.2240   51.170   2.0553   50.339   2.2090 0.8308296 3.017263 
1 1 1   19    4   27 o  143.684   1.1056  206.290   3.1679  209.682   4.6766  203.413   4.3065  144.772   1.6152  142.596   1.5100 2.176804 2.211100 
1 1 1   19    4   28 o  170.690   1.1021  291.412   3.7610  289.014   5.2386  293.963   5.4029  169.966   1.5411  171.413   1.5760 -1.447296 2.204235 
1 1 1   19    4   29 o   56.430   1.2737   31.851   1.4371   32.474   2.0636   31.265   2.0025   56.966   1.8113   55.895   1.7913 1.070316 2.547399 
1 1 1   19    4   30 o   34.338   1.7848   11.637   1.2149   9.7656   1.6191   14.049   1.8379   31.223   2.5927   37.453   2.4537 -6.229542 3.569696 
1 1 1   19    4   31 o  166.731   1.0576  278.173   3.5258  278.467   4.9306  277.866   5.0437  166.822   1.4778  166.640   1.5134 0.1824036 2.115206 
1 1 1   19    4   32 o  131.787   1.1750  173.346   3.0913  181.458   4.5434  166.353   4.2182  134.648   1.6871  128.926   1.6359 5.722839 2.350021 
1 1 1   19    4   33 o   42.654   1.2471   18.250   1.0612   18.865   1.4655   17.572   1.5387   43.413   1.6878   41.896   1.8363 1.517765 2.494127 
1 1 1   19    4   34 o  121.730   1.0166  148.328   2.4744  150.524   3.4797  146.081   3.5192  122.643   1.4187  120.817   1.4564 1.826225 2.033149 
1 1 1   19    4   35 o   81.649   0.8568   66.796   1.3941   67.834   1.9011   65.589   2.0506   82.338   1.1544   80.960   1.2664 1.378487 1.713632 
1 1 1   19    4   36 o   88.751   0.7998   78.648   1.4157   80.900   2.0941   76.754   1.9213   89.917   1.1645   87.586   1.0968 2.331329 1.599658 
1 1 1   19    4   37 o   94.318   0.8495   88.813   1.5728   87.951   2.0328   90.097   2.4825   93.755   1.0841   94.880   1.3082 -1.124771 1.699054 
1 1 1   19    4   38 o   70.973   0.7618   50.407   1.0811   50.155   1.5396   50.652   1.5185   70.797   1.0874   71.148   1.0672 -0.3511047 1.523544 
1 1 1   19    4   39 o   30.654   1.3207   9.4713   0.8038   9.9791   1.0920   8.8707   1.1875   31.561   1.7300   29.747   1.9960 1.813332 2.641346 
1 1 1   19    4   40 o  117.127   0.8863  137.129   2.0502  138.619   3.1680  136.055   2.6893  117.665   1.3462  116.590   1.1533 1.074265 1.772677 
1 1 1   19    4   41 o   57.333   0.7284   32.897   0.8352   32.770   1.1766   33.026   1.1857   57.222   1.0281   57.445   1.0321 -0.2224808 1.456783 
1 1 1   19    4   42 o   71.652   0.6575   51.359   0.9420   52.219   1.3510   50.546   1.3142   72.235   0.9351   71.069   0.9246 1.165733 1.315067 
1 1 1   19    4   43 o   48.839   0.6807   23.823   0.6642   22.721   0.9137   25.057   0.9672   47.644   0.9589   50.034   0.9665 -2.389557 1.361488 
1 1 1   19    4   44 o   34.894   0.7462   12.183   0.5200   12.052   0.7143   12.331   0.7585   34.695   1.0293   35.093   1.0806 -0.3979454 1.492403 
1 1 1   19    4   45 o   12.539   1.6524   1.6236   0.3979   1.5168   0.5362   1.7543   0.5935   12.080   2.3022   12.998   2.3709 -0.9184856 3.304747 
1 1 1   19    4   46 o   65.681   0.7211   43.221   0.9465   42.748   1.3605   43.665   1.3176   65.330   1.0413   66.032   0.9977 -0.7018890 1.442103 
1 1 1   19    4   47 o   38.293   0.8648   14.719   0.6610   14.357   0.9584   15.047   0.9129   37.840   1.2664   38.745   1.1781 -0.9052048 1.729666 
1 1 1   19    4   48 o   22.170   1.3961   4.9465   0.6185   5.2389   0.8899   4.6732   0.8602   22.806   1.9511   21.535   1.9973 1.270348 2.792103 
1 1 1   19    4   49 o   46.270   0.7570   21.479   0.7000   21.124   1.0045   21.814   0.9760   45.896   1.0944   46.645   1.0462 -0.7487717 1.513954 
1 1 1   19    4   50 o   46.344   0.7053   21.555   0.6532   20.990   0.9351   22.094   0.9129   45.747   1.0220   46.941   0.9724 -1.194084 1.410689 
1 1 1   19    4   51 o   27.790   0.8992   7.7765   0.4988   7.3236   0.7116   8.2140   0.6995   26.987   1.3184   28.592   1.2232 -1.604643 1.798396 
1 1 1   19    4   52 o   50.642   0.6121   25.696   0.6173   26.020   0.9188   25.429   0.8334   50.926   0.9021   50.357   0.8275 0.5685463 1.224135 
1 1 1   19    4   53 o   33.686   0.6730   11.399   0.4533   11.123   0.6393   11.678   0.6430   33.274   0.9606   34.097   0.9428 -0.8231583 1.346011 
1 1 1   19    4   54 o   25.288   0.7247   6.4318   0.3664   6.6872   0.5243   6.1882   0.5121   25.780   1.0170   24.797   1.0327 0.9830074 1.449359 
1 1 1   19    4   55 f   39.292   0.5850   15.545   0.4460   15.635   0.5670   15.399   0.7225   39.466   0.7183   39.118   0.9234 0.3478546 1.169924 
1 1 1   19    4   56 o   19.217   0.7699   3.7319   0.2959   3.7022   0.4209   3.7609   0.4160   19.140   1.0996   19.295   1.0780 -0.1549244 1.539842 
1 1 1   19    4   57 o   17.724   0.7469   3.1796   0.2648   3.1666   0.3738   3.1926   0.3751   17.688   1.0566   17.761   1.0559 -0.7272148E-01 1.493774 
1 1 1   19    4   58 o   23.059   0.5487   5.3602   0.2529   5.0762   0.3550   5.6527   0.3602   22.436   0.7912   23.683   0.7605 -1.247177 1.097419 
1 1 1   19    4   59 o   8.8888   1.2449   0.8552   0.2135   0.9263   0.3034   0.7856   0.3005   9.2848   1.6971   8.4928   1.8219 0.7920761 2.489898 
1 1 1   19    4   60 o   4.8419   1.3450   0.1667   0.1909   0.1893   0.2647   0.1423   0.2754   4.9231   1.8973   4.7606   1.9068 0.1624823 2.689935 
1 1 1   19    4   61 o   14.747   0.5825   2.2248   0.1705   2.4889   0.2383   1.9476   0.2441   15.667   0.7604   13.826   0.8826 1.840773 1.164945 
1 1 1   19    4   62 f   21.189   0.3765   4.5583   0.1562   4.6786   0.2027   4.3826   0.2449   21.555   0.4702   20.822   0.5881 0.7336750 0.7529686 
1 1 1   19    4   63 o   13.642   0.4908   1.8485   0.1307   1.6945   0.1649   2.1088   0.2143   12.916   0.6383   14.368   0.7459 -1.452147 0.9816937 
1 1 1   19    4   64 o   15.349   0.3911   2.3637   0.1167   2.2800   0.1474   2.5042   0.1910   15.013   0.4910   15.686   0.6088 -0.6726112 0.7821324 
1 1 1   19    4   65 o   8.9852   0.6893   0.8556   0.1229   0.8131   0.1826   0.8907   0.1661   8.7463   1.0439   9.2242   0.9005 -0.4779911 1.378611 
1 1 1   19    4   66 o   7.2686   0.7419   0.5709   0.1061   0.5468   0.1627   0.5888   0.1400   7.0838   1.1484   7.4533   0.9394 -0.3694854 1.483730 
1 1 1   19    4   67 o   5.0769   0.9543   0.3061   0.0982   0.3471   0.1476   0.2735   0.1317   5.3696   1.3697   4.7842   1.3291 0.5854006 1.908578 
1 1 1   19    4   68 o   11.654   0.3597   1.4141   0.0827   1.2728   0.1234   1.5292   0.1114   11.087   0.5567   12.222   0.4557 -1.134768 0.7193687 
1 1 1   19    4   69 o   3.6619   0.9199   0.1593   0.0846   0.1558   0.1257   0.1623   0.1144   3.6421   1.3274   3.6817   1.2739 -0.3957653E-01 1.839838 
1 1 1   19    4   70 o   4.6146   0.7655   0.2655   0.0737   0.1518   0.1140   0.3471   0.0966   3.5904   1.2689   5.6388   0.8565 -2.048423 1.530935 
1 1 1   19    4   71 o   2.7472   0.7997   0.0481   0.0735  -0.0141   0.1165   0.0893   0.0948   2.5005   1.1215   2.9939   1.1402 -0.4934852 1.599313 
1 1 1   19    4   72 f   2.7415   0.7531   0.0618   0.0624   0.0072   0.0936   0.1056   0.0838   2.3871   1.0413   3.0959   1.0881 -0.7088590 1.506140 
1 1 1   19    4   73 o   4.5390   0.5944   0.2237   0.0526   0.2661   0.0799   0.1913   0.0698   4.9616   0.8051   4.1164   0.8746 0.8452020 1.188731 
1 1 1   19    4   74 o   4.4500   0.6058   0.2191   0.0516   0.2430   0.0789   0.2012   0.0682   4.6518   0.8799   4.2482   0.8328 0.4035401 1.211509 
1 1 1   19    4   75 o   2.9132   0.6877   0.0937   0.0483   0.0640   0.0735   0.1162   0.0641   2.6332   1.0036   3.1932   0.9404 -0.5600483 1.375341 
1 1 1   19    4   76 o   2.9116   0.6230   0.0924   0.0411   0.0568   0.0573   0.1301   0.0590   2.4352   0.8952   3.3880   0.8666 -0.9527721 1.245967 
1 1 1   19    5    0 o  504.073   2.5531  2541.86   36.397  2541.86   36.397  2541.86   36.397  504.073   3.6107  504.073   3.6107 0.000000 0.000000 
1 1 1   19    5    1 o  118.869   1.8724  141.287   4.4507  143.913   6.3657  138.776   6.2251  119.949   2.6535  117.789   2.6425 2.159851 3.744834 
1 1 1   19    5    2 o  455.375   2.4987  2074.91   22.737  2066.16   32.818  2082.99   31.530  454.448   3.6108  456.303   3.4550 -1.855225 4.997459 
1 1 1   19    5    3 o  498.668   2.7680  2488.04   27.606  2483.58   39.051  2492.49   39.031  498.221   3.9190  499.115   3.9101 -0.8937988 5.535982 
1 1 1   19    5    4 o  266.986   2.2584  715.563   11.958  692.672   17.964  733.773   16.023  263.132   3.4136  270.840   2.9580 -7.708344 4.516875 
1 1 1   19    5    5 o  155.160   1.7059  240.873   5.2917  244.134   7.4117  237.483   7.5577  156.232   2.3720  154.088   2.4524 2.144119 3.411858 
1 1 1   19    5    6 o  130.691   1.5700  170.530   4.0973  175.953   5.9994  165.790   5.6091  132.634   2.2616  128.748   2.1783 3.886383 3.140082 
1 1 1   19    5    7 o  354.635   2.1873  1257.61   15.510  1236.80   21.629  1279.64   22.252  351.616   3.0757  357.654   3.1109 -6.037201 4.374630 
1 1 1   19    5    8 o  293.688   2.0724  861.957   12.145  850.374   16.581  875.367   17.841  291.564   2.8434  295.811   3.0156 -4.247559 4.144702 
1 1 1   19    5    9 o  351.257   2.4311  1234.71   17.027  1238.01   23.208  1230.86   25.057  351.772   3.2988  350.742   3.5721 1.030396 4.862247 
1 1 1   19    5   10 o  180.561   1.9615  326.484   7.0361  329.255   9.4421  323.025   10.551  181.426   2.6022  179.695   2.9359 1.731918 3.923093 
1 1 1   19    5   11 o  317.490   2.1968  1008.88   13.910  1014.29   19.001  1002.62   20.419  318.414   2.9837  316.566   3.2251 1.847931 4.393610 
1 1 1   19    5   12 o  266.005   2.4337  707.857   12.563  707.428   15.940  708.560   20.410  265.917   2.9972  266.093   3.8351 -0.1756592 4.867352 
1 1 1   19    5   13 o   90.873   1.8059   82.627   3.2814   81.205   4.6629   84.022   4.6186   90.098   2.5877   91.648   2.5197 -1.549919 3.611780 
1 1 1   19    5   14 o   47.284   3.0326   22.435   2.8435   22.824   3.8002   21.940   4.2859   47.754   3.9790   46.813   4.5777 0.9405823 6.065270 
1 1 1   19    5   15 o  498.056   2.8915  2483.01   28.802  2478.29   40.511  2487.84   40.956  497.579   4.0708  498.533   4.1076 -0.9536438 5.783099 
1 1 1   19    5   16 o  360.371   2.0987  1299.33   15.026  1298.58   20.121  1300.28   22.593  360.265   2.7926  360.476   3.1338 -0.2108459 4.197483 
1 1 1   19    5   17 o  189.119   1.2744  357.835   4.8183  361.102   6.7357  354.410   6.8954  190.004   1.7725  188.234   1.8316 1.770126 2.548838 
1 1 1   19    5   18 o  183.700   1.6312  337.416   5.9794  334.809   8.1707  340.422   8.7737  182.939   2.2332  184.461   2.3782 -1.521820 3.262363 
1 1 1   19    5   19 o  368.742   1.9081  1360.43   14.068  1351.89   19.645  1369.42   20.156  367.557   2.6724  369.927   2.7243 -2.370239 3.816226 
1 1 1   19    5   20 o  230.042   1.3444  529.407   6.1833  530.328   8.6356  528.439   8.8577  230.248   1.8753  229.835   1.9270 0.4126740 2.688849 
1 1 1   19    5   21 o  239.292   1.8176  572.385   8.6652  566.154   11.720  579.897   12.869  237.864   2.4637  240.720   2.6730 -2.856201 3.635167 
1 1 1   19    5   22 o  317.535   1.6652  1008.74   10.572  1001.22   14.754  1016.66   15.157  316.323   2.3321  318.748   2.3775 -2.425690 3.330383 
1 1 1   19    5   23 o  201.734   1.2818  407.263   5.1634  409.369   7.1141  404.920   7.5060  202.288   1.7584  201.181   1.8655 1.107437 2.563601 
1 1 1   19    5   24 o  117.592   1.0900  138.281   2.5560  137.726   3.4801  138.930   3.7661  117.338   1.4830  117.847   1.5979 -0.5087051 2.180009 
1 1 1   19    5   25 o  185.049   1.1230  342.606   4.1553  344.604   5.8279  340.540   5.9264  185.598   1.5700  184.499   1.6061 1.099350 2.245999 
1 1 1   19    5   26 o  183.473   1.1043  336.809   4.0516  340.191   5.7032  333.363   5.7568  184.404   1.5464  182.543   1.5768 1.861420 2.208553 
1 1 1   19    5   27 o  158.799   1.0164  252.230   3.2277  257.183   4.5963  247.413   4.5335  160.337   1.4333  157.261   1.4414 3.075394 2.032761 
1 1 1   19    5   28 o  107.074   0.9508  114.734   2.0352  113.225   2.9110  116.177   2.8465  106.384   1.3682  107.764   1.3207 -1.379562 1.901612 
1 1 1   19    5   29 o   97.375   0.9824   94.600   1.9068   97.976   2.8337   91.806   2.5776   98.957   1.4318   95.793   1.3454 3.163475 1.964711 
1 1 1   19    5   30 o   26.738   2.1906   7.2617   1.1552   6.0468   1.6666   8.3852   1.6026   24.550   3.3943   28.926   2.7702 -4.375748 4.381217 
1 1 1   19    5   31 o  156.793   1.0574  246.089   3.3052  247.028   4.5020  244.991   4.8679  157.122   1.4326  156.464   1.5556 0.6578369 2.114791 
1 1 1   19    5   32 o   36.870   1.5601   13.613   1.1486   14.650   1.6423   12.619   1.6071   38.247   2.1470   35.493   2.2639 2.753582 3.120111 
1 1 1   19    5   33 o   51.575   1.1967   26.674   1.2321   27.701   1.7144   25.576   1.7720   52.605   1.6295   50.544   1.7529 2.061344 2.393327 
1 1 1   19    5   34 o  149.932   0.9649  224.975   2.8929  225.335   4.0598  224.605   4.1233  150.054   1.3528  149.809   1.3762 0.2452698 1.929724 
1 1 1   19    5   35 o  166.240   0.9549  276.571   3.1748  275.581   4.4580  277.589   4.5222  165.939   1.3433  166.541   1.3577 -0.6018219 1.909890 
1 1 1   19    5   36 o   71.032   0.8770   50.553   1.2408   51.191   1.6865   49.800   1.8322   71.523   1.1790   70.540   1.2987 0.9835510 1.753999 
1 1 1   19    5   37 o   38.497   1.0934   14.810   0.8409   15.812   1.2182   13.898   1.1622   39.739   1.5327   37.255   1.5599 2.483421 2.186864 
1 1 1   19    5   38 o   37.884   1.0510   14.371   0.7963   14.176   1.1224   14.568   1.1299   37.626   1.4915   38.143   1.4812 -0.5169907 2.102004 
1 1 1   19    5   39 o  104.386   0.7475  108.849   1.5558  106.671   2.1097  111.446   2.3036  103.246   1.0217  105.526   1.0915 -2.280457 1.495071 
1 1 1   19    5   40 o   56.910   0.7558   32.415   0.8602   31.881   1.2145   32.953   1.2185   56.439   1.0759   57.381   1.0618 -0.9419479 1.511589 
1 1 1   19    5   41 f   51.811   0.7559   26.869   0.7833   26.746   1.1059   26.994   1.1096   51.691   1.0698   51.930   1.0684 -0.2390747 1.511893 
1 1 1   19    5   42 o   38.113   0.8597   14.552   0.6551   14.896   0.9225   14.202   0.9305   38.569   1.1959   37.657   1.2354 0.9111252 1.719441 
1 1 1   19    5   43 o   94.183   0.6442   88.786   1.2135   88.548   1.7198   89.022   1.7125   94.057   0.9142   94.309   0.9079 -0.2518234 1.288447 
1 1 1   19    5   44 o   18.273   1.4540   3.3955   0.5122   2.3128   0.7070   4.5910   0.7430   15.158   2.3322   21.388   1.7370 -6.229567 2.907993 
1 1 1   19    5   45 o   62.787   0.5666   39.414   0.7101   38.794   0.9710   40.128   1.0412   62.258   0.7798   63.316   0.8222 -1.058372 1.133199 
1 1 1   19    5   46 o   25.261   1.1577   6.5108   0.5246   6.1775   0.9792   6.6450   0.6213   24.775   1.9762   25.747   1.2065 -0.9721279 2.315397 
1 1 1   19    5   47 o   39.541   0.8903   15.689   0.7036   15.037   0.9962   16.338   0.9939   38.719   1.2864   40.364   1.2312 -1.644608 1.780625 
1 1 1   19    5   48 o   64.531   0.6863   41.726   0.8857   42.062   1.2631   41.401   1.2423   64.786   0.9748   64.276   0.9664 0.5097580 1.372630 
1 1 1   19    5   49 o   37.590   0.8002   14.179   0.6013   14.204   0.8637   14.156   0.8377   37.621   1.1479   37.560   1.1151 0.6030655E-01 1.600363 
1 1 1   19    5   50 o   8.8570   2.1478   0.6800   0.4819   1.1127   0.6937   0.2765   0.6699   10.334   3.1067   7.3803   2.9666 2.953564 4.295596 
1 1 1   19    5   51 o   29.651   0.8231   8.8369   0.4881   8.8039   0.6926   8.8695   0.6881   29.596   1.1701   29.707   1.1581 -0.1116524 1.646263 
1 1 1   19    5   52 o   26.238   0.8330   6.9749   0.4339   6.4322   0.6369   7.4451   0.5928   25.266   1.2604   27.209   1.0894 -1.942520 1.665985 
1 1 1   19    5   53 o   7.3483   1.8826   0.4747   0.3566   0.5132   0.5174   0.4399   0.4921   7.5343   2.6988   7.1623   2.6254 0.3720908 3.765128 
1 1 1   19    5   54 o   13.410   1.3123   1.8630   0.3445   1.7240   0.5332   1.9626   0.4514   12.939   2.0603   13.881   1.6258 -0.9419737 2.624509 
1 1 1   19    5   55 o   39.119   0.5720   15.560   0.4358   16.224   0.5630   14.569   0.6882   40.198   0.7003   38.040   0.9046 2.157436 1.144032 
1 1 1   19    5   56 f   18.808   0.7727   3.5686   0.2902   3.8479   0.4233   3.3209   0.3986   19.502   1.0853   18.115   1.1002 1.387598 1.545393 
1 1 1   19    5   57 o   39.308   0.4350   15.514   0.3418   15.973   0.4915   15.084   0.4758   39.871   0.6163   38.746   0.6140 1.124493 0.8699661 
1 1 1   19    5   58 f   23.505   0.5234   5.5660   0.2459   5.8634   0.3522   5.2832   0.3434   24.119   0.7300   22.890   0.7501 1.229437 1.046737 
1 1 1   19    5   59 o   11.074   0.9447   1.2643   0.2091   1.2280   0.2887   1.3044   0.3032   10.910   1.3229   11.238   1.3488 -0.3273907 1.889303 
1 1 1   19    5   60 o   25.527   0.4070   6.5581   0.2073   6.4951   0.2834   6.6308   0.3042   25.400   0.5578   25.653   0.5929 -0.2527790 0.8140712 
1 1 1   19    5   61 o   8.7992   0.9486   0.8101   0.1664   0.7640   0.2243   0.8666   0.2481   8.5308   1.3144   9.0677   1.3682 -0.5368710 1.897264 
1 1 1   19    5   62 o   5.9078   1.2053   0.3913   0.1499   0.3438   0.2015   0.4504   0.2245   5.5376   1.6760   6.2781   1.7325 -0.7405014 2.410543 
1 1 1   19    5   63 o   12.619   0.5335   1.6724   0.1306   1.8513   0.1715   1.4257   0.2014   13.487   0.6358   11.752   0.8570 1.735098 1.067066 
1 1 1   19    5   64 o   4.0397   1.0789   0.1542   0.1193   0.1676   0.1615   0.1382   0.1769   4.0998   1.5041   3.9797   1.5474 0.1201155 2.157896 
1 1 1   19    5   65 o   5.3780   1.0233   0.3420   0.1130   0.3741   0.1517   0.3019   0.1694   5.6977   1.3504   5.0583   1.5380 0.6394343 2.046684 
1 1 1   19    5   66 o   6.3174   0.8134   0.4495   0.0994   0.5298   0.1398   0.3671   0.1415   7.0152   0.9962   5.6196   1.2861 1.395589 1.626786 
1 1 1   19    5   67 o   3.8503   0.9301   0.1726   0.0867   0.1969   0.1206   0.1466   0.1246   4.0612   1.3082   3.6394   1.3224 0.4218020 1.860159 
1 1 1   19    5   68 o   7.6968   0.5455   0.6348   0.0807   0.6417   0.1337   0.6308   0.1012   7.6546   0.8735   7.7390   0.6538 -0.8434534E-01 1.091092 
1 1 1   19    5   69 o   2.8980   0.8345   0.0654   0.0757   0.0799   0.1140   0.0541   0.1012   3.0311   1.2214   2.7649   1.1376 0.2662086 1.669091 
1 1 1   19    5   70 o   3.0961   0.8090   0.1018   0.0665   0.0817   0.1035   0.1160   0.0868   2.9822   1.1776   3.2100   1.1098 -0.2278574 1.618091 
1 1 1   19    5   71 o   2.3723   0.7203   0.0164   0.0612   0.0063   0.0934   0.0240   0.0809   2.3798   1.0391   2.3648   0.9979 0.1496720E-01 1.440685 
1 1 1   19    5   72 o   2.9153   0.7411   0.0881   0.0547   0.1031   0.0844   0.0772   0.0718   3.0748   1.0909   2.7559   1.0034 0.3188393 1.482233 
1 1 1   19    5   73 o   2.1677   0.6771  -0.0067   0.0578  -0.0142   0.0821   0.0006   0.0813   2.1266   0.9482   2.2089   0.9670 -0.8228588E-01 1.354297 
1 1 1   19    5   74 f   2.7642   0.7174   0.0769   0.0524   0.0885   0.0728   0.0644   0.0754   2.8782   1.0140   2.6502   1.0150 0.2280233 1.434736 
1 1 1   19    5   75 o   1.8048   0.5806  -0.0301   0.0462  -0.0168   0.0663  -0.0425   0.0643   1.8973   0.8488   1.7124   0.7924 0.1849525 1.161201 
1 1 1   19    6    0 o   57.494   2.8694   33.558   4.6192   33.558   4.6192   33.558   4.6192   57.494   4.0579   57.494   4.0579 0.000000 0.000000 
1 1 1   19    6    1 o  128.691   1.9414  165.321   4.9835  170.184   7.3623  161.208   6.7703  130.433   2.8223  126.949   2.6665 3.484055 3.882720 
1 1 1   19    6    2 o  324.201   2.1627  1051.28   14.021  1039.70   19.637  1063.32   20.027  322.381   3.0456  326.020   3.0714 -3.639587 4.325416 
1 1 1   19    6    3 o  538.165   3.4228  2899.57   36.762  2905.86   50.404  2892.42   53.734  538.807   4.6773  537.524   4.9983 1.283386 6.845502 
1 1 1   19    6    4 o  253.133   1.9816  640.912   10.031  636.238   14.071  645.743   14.305  252.195   2.7898  254.071   2.8151 -1.876007 3.963282 
1 1 1   19    6    5 o  295.472   2.2170  873.829   13.031  869.399   19.436  877.445   17.564  294.784   3.2967  296.159   2.9652 -1.374634 4.434068 
1 1 1   19    6    6 o  646.453   3.7050  4184.27   47.902  4188.37   67.682  4180.16   67.807  646.771   5.2323  646.135   5.2471 0.6364746 7.410058 
1 1 1   19    6    7 o  478.667   2.8151  2292.87   26.949  2309.04   38.209  2276.86   38.016  480.346   3.9772  476.987   3.9850 3.359802 5.630142 
1 1 1   19    6    8 o   71.045   2.3032   50.648   3.2594   52.461   4.4635   48.576   4.7709   72.414   3.0819   69.676   3.4236 2.737160 4.606433 
1 1 1   19    6    9 o  141.748   2.3704  202.262   6.6792  220.494   9.2591  182.481   9.6442  148.454   3.1185  135.042   3.5708 13.41164 4.740872 
1 1 1   19    6   10 o  356.703   2.1870  1272.74   15.596  1264.03   21.712  1282.02   22.416  355.445   3.0542  357.961   3.1311 -2.515747 4.374010 
1 1 1   19    6   11 o  212.329   1.9197  451.283   8.0572  452.776   10.624  449.262   12.362  212.749   2.4968  211.908   2.9168 0.8403015 3.839499 
1 1 1   19    6   12 o  471.008   2.3899  2219.98   22.513  2222.88   31.836  2217.08   31.840  471.316   3.3774  470.700   3.3822 0.6164551 4.779718 
1 1 1   19    6   13 f  452.516   2.3550  2049.58   21.306  2031.06   30.442  2067.36   29.830  450.508   3.3787  454.525   3.2815 -4.017029 4.709950 
1 1 1   19    6   14 o  120.390   1.7264  144.997   4.1492  145.003   6.0541  144.992   5.6978  120.390   2.5144  120.389   2.3664 0.1510620E-02 3.452828 
1 1 1   19    6   15 o  224.581   1.3737  504.584   6.1690  508.566   8.6626  500.487   8.7874  225.481   1.9209  223.681   1.9643 1.799515 2.747401 
1 1 1   19    6   16 o   26.799   4.1835   7.4409   2.1341   7.3302   2.7069   7.6226   3.4691   26.581   5.2793   27.018   6.4913 -0.4365177 8.367095 
1 1 1   19    6   17 o  216.926   1.4142  469.662   6.1056  460.242   8.2013  481.374   9.1446  214.495   1.9118  219.357   2.0844 -4.861862 2.828371 
1 1 1   19    6   18 o   74.748   1.4975   55.483   2.2173   53.084   2.9136   58.784   3.4179   72.844   1.9999   76.652   2.2295 -3.807526 2.995024 
1 1 1   19    6   19 o  240.491   1.3796  578.568   6.6339  577.614   9.2730  579.567   9.4944  240.289   1.9296  240.693   1.9723 -0.4036407 2.759201 
1 1 1   19    6   20 o  110.824   1.1260  122.954   2.4933  125.699   3.4751  120.043   3.5792  112.100   1.5500  109.547   1.6336 2.552963 2.251938 
1 1 1   19    6   21 o   70.399   1.3285   49.499   1.8687   47.764   2.5736   51.434   2.7177   69.097   1.8623   71.701   1.8951 -2.604500 2.657003 
1 1 1   19    6   22 o  126.499   1.0707  160.122   2.7061  161.235   3.7505  158.914   3.9084  126.959   1.4771  126.039   1.5505 0.9190750 2.141419 
1 1 1   19    6   23 o  184.626   1.1366  340.860   4.1958  348.161   6.0118  333.926   5.8588  186.553   1.6113  182.700   1.6034 3.853165 2.273130 
1 1 1   19    6   24 o  188.157   1.2296  354.292   4.6235  356.380   6.4246  352.048   6.6589  188.735   1.7020  187.580   1.7750 1.154709 2.459136 
1 1 1   19    6   25 o   28.869   2.2873   8.3326   1.3188   7.7609   1.8227   8.9608   1.9106   27.831   3.2746   29.906   3.1943 -2.075542 4.574585 
1 1 1   19    6   26 f  133.409   1.0470  177.118   2.7603  184.006   4.2804  172.215   3.6115  135.613   1.5781  131.204   1.3763 4.408844 2.093968 
1 1 1   19    6   27 o   78.727   1.2523   62.093   1.9653   61.168   2.8883   62.890   2.6818   78.178   1.8473   79.276   1.6915 -1.098396 2.504672 
1 1 1   19    6   28 o   72.992   1.0240   53.196   1.4893   54.568   2.2152   52.064   2.0119   73.848   1.4999   72.137   1.3945 1.711357 2.047966 
1 1 1   19    6   29 o  104.070   0.9202  107.857   1.9054  113.099   2.8690  103.719   2.5487  106.320   1.3492  101.820   1.2516 4.500389 1.840345 
1 1 1   19    6   30 f   90.452   0.9137   81.820   1.6523   80.565   2.2977   83.164   2.3779   89.735   1.2803   91.170   1.3041 -1.434784 1.827487 
1 1 1   19    6   31 o   75.165   0.9344   56.565   1.4038   54.638   1.9948   58.456   1.9758   73.894   1.3497   76.435   1.2925 -2.540573 1.868763 
1 1 1   19    6   32 o   97.521   0.9057   95.108   1.7613   94.472   2.3964   95.855   2.5973   97.168   1.2331   97.873   1.3269 -0.7044449 1.811419 
1 1 1   19    6   33 o   81.465   0.8838   66.421   1.4394   65.905   2.0576   66.915   2.0144   81.155   1.2677   81.776   1.2316 -0.6210861 1.767508 
1 1 1   19    6   34 o  166.150   1.0129  276.152   3.3633  272.396   4.6540  280.258   4.8659  164.970   1.4105  167.329   1.4540 -2.359131 2.025776 
1 1 1   19    6   35 o   80.102   0.8450   64.210   1.3533   66.302   1.9208   62.149   1.9070   81.398   1.1799   78.806   1.2100 2.591866 1.689996 
1 1 1   19    6   36 o   52.490   0.8749   27.567   0.9181   27.857   1.3198   27.296   1.2779   52.757   1.2509   52.224   1.2235 0.5331993 1.749719 
1 1 1   19    6   37 o   69.213   0.8413   47.980   1.1539   48.202   1.5339   47.691   1.7516   69.402   1.1051   69.025   1.2688 0.3770523 1.682550 
1 1 1   19    6   38 o   59.052   0.7573   34.898   0.8944   34.757   1.2635   35.039   1.2661   58.932   1.0720   59.171   1.0699 -0.2387657 1.514547 
1 1 1   19    6   39 f   60.924   0.7360   37.141   0.8967   37.793   1.2776   36.507   1.2587   61.451   1.0395   60.397   1.0421 1.054790 1.471919 
1 1 1   19    6   40 f   69.164   0.7017   47.879   0.9696   47.925   1.3406   47.828   1.4041   69.200   0.9686   69.128   1.0156 0.7273102E-01 1.403439 
1 1 1   19    6   41 o   33.904   0.9738   11.519   0.6601   11.817   0.9310   11.218   0.9360   34.346   1.3554   33.461   1.3986 0.8842545 1.947630 
1 1 1   19    6   42 o  106.123   0.7512  112.450   1.5818  115.156   2.4052  110.387   2.0998  107.237   1.1214  105.008   0.9998 2.229263 1.502415 
1 1 1   19    6   43 o   76.483   0.6429   58.403   0.9817   60.965   1.4423   56.193   1.3399   78.040   0.9241   74.926   0.8941 3.113976 1.285864 
1 1 1   19    6   44 o   47.204   0.6806   22.262   0.6418   21.157   0.8838   23.495   0.9335   45.967   0.9613   48.440   0.9636 -2.472637 1.361101 
1 1 1   19    6   45 o   33.515   0.7519   11.198   0.5028   10.424   0.6831   12.113   0.7427   32.257   1.0588   34.772   1.0679 -2.514416 1.503820 
1 1 1   19    6   46 o   45.593   0.7107   20.758   0.5933   20.990   1.0881   20.660   0.7077   45.756   1.1891   45.429   0.7789 0.3276711 1.421476 
1 1 1   19    6   47 o   36.888   0.8874   13.658   0.6542   14.340   0.9280   12.984   0.9223   37.807   1.2273   35.970   1.2821 1.837479 1.774781 
1 1 1   19    6   48 o   40.153   0.8285   16.232   0.6619   15.632   0.9770   16.740   0.8999   39.457   1.2380   40.849   1.1015 -1.392784 1.657098 
1 1 1   19    6   49 o  118.948   0.7761  142.007   1.8460  142.409   2.5898  141.591   2.6321  119.124   1.0870  118.773   1.1080 0.3506775 1.552206 
1 1 1   19    6   50 o   40.519   0.6746   16.471   0.5466   16.465   0.7817   16.476   0.7646   40.511   0.9648   40.527   0.9433 -0.1641846E-01 1.349278 
1 1 1   19    6   51 o   50.252   0.5814   25.332   0.5843   25.213   0.8288   25.449   0.8238   50.134   0.8266   50.370   0.8177 -0.2362823 1.162722 
1 1 1   19    6   52 o   25.017   0.8206   6.3146   0.4093   6.1460   0.5979   6.4633   0.5616   24.695   1.2106   25.340   1.1080 -0.6453438 1.641136 
1 1 1   19    6   53 o   21.954   0.9092   5.0281   0.3851   4.1211   0.5944   5.6841   0.5055   20.156   1.4745   23.753   1.0641 -3.596563 1.818351 
1 1 1   19    6   54 o   7.3398   1.7405   0.5224   0.3116   0.3086   0.4447   0.7287   0.4368   6.4119   2.4619   8.2676   2.4611 -1.855706 3.481044 
1 1 1   19    6   55 o   20.641   0.8841   4.4889   0.3499   5.1614   0.4588   3.5549   0.5407   22.610   1.0147   18.672   1.4480 3.937811 1.768109 
1 1 1   19    6   56 o   8.9945   1.4998   0.8915   0.2703   1.1531   0.3809   0.6260   0.3837   10.371   1.9080   7.6184   2.3146 2.752168 2.999657 
1 1 1   19    6   57 o   14.573   0.8501   2.1634   0.2473   2.2259   0.3627   2.1090   0.3381   14.763   1.2284   14.383   1.1754 0.3802805 1.700143 
1 1 1   19    6   58 o   8.6456   1.3362   0.8218   0.2251   0.9132   0.3168   0.7287   0.3198   9.1746   1.7903   8.1165   1.9840 1.058088 2.672329 
1 1 1   19    6   59 o   5.0188   1.3821   0.1915   0.1994   0.1812   0.2733   0.2033   0.2917   4.9207   1.9211   5.1170   1.9874 -0.1962214 2.764129 
1 1 1   19    6   60 o   5.8754   1.3605   0.3721   0.1838   0.3402   0.2490   0.4103   0.2723   5.6448   1.8814   6.1059   1.9659 -0.4610286 2.721089 
1 1 1   19    6   61 o   4.8739   1.3196   0.2017   0.1836   0.2919   0.2580   0.1092   0.2614   5.3215   1.9057   4.4263   1.8257 0.8951941 2.639099 
1 1 1   19    6   62 o   5.9405   1.2120   0.4081   0.1556   0.5023   0.2161   0.3067   0.2242   6.6145   1.6398   5.2665   1.7850 1.348007 2.423912 
1 1 1   19    6   63 o   11.368   0.5851   1.3412   0.1325   1.4200   0.1832   1.2548   0.1918   11.740   0.7801   10.995   0.8723 0.7446518 1.170230 
1 1 1   19    6   64 o   9.8444   0.6180   1.0182   0.1210   1.0939   0.1671   0.9349   0.1753   10.259   0.8145   9.4298   0.9296 0.8291559 1.235906 
1 1 1   19    6   65 o   12.260   0.4814   1.5484   0.1153   1.5681   0.1842   1.5357   0.1478   12.283   0.7498   12.237   0.6040 0.4605389E-01 0.9627832 
1 1 1   19    6   66 o   3.8524   0.9312   0.1619   0.0902   0.0886   0.1268   0.2371   0.1284   3.2534   1.2974   4.4514   1.3362 -1.198052 1.862444 
1 1 1   19    6   67 o   2.8277   0.8266   0.0439   0.0794   0.1016   0.1103  -0.0183   0.1145   3.1841   1.2251   2.4713   1.1102 0.7128527 1.653268 
1 1 1   19    6   68 o   3.9056   0.8738   0.1826   0.0768   0.2262   0.1148   0.1473   0.1034   4.2723   1.2588   3.5390   1.2123 0.7333553 1.747674 
1 1 1   19    6   69 o   5.2133   0.6772   0.3076   0.0682   0.2988   0.1037   0.3142   0.0906   5.0545   1.0601   5.3722   0.8430 -0.3177233 1.354472 
1 1 1   19    6   70 o   4.5022   0.6299   0.2287   0.0554   0.2642   0.0768   0.1902   0.0799   4.9580   0.7745   4.0463   0.9935 0.9117603 1.259705 
1 1 1   19    6   71 f   2.3502   0.6955   0.0173   0.0581  -0.0415   0.0882   0.0624   0.0772   2.0556   0.9420   2.6448   1.0236 -0.5892215 1.391096 
1 1 1   19    6   72 o   4.3705   0.5992   0.2124   0.0495   0.2064   0.0811   0.2160   0.0625   4.2267   0.9784   4.5143   0.6919 -0.2875943 1.198392 
1 1 1   19    6   73 o   2.3774   0.6751   0.0400   0.0477   0.0453   0.0783   0.0369   0.0602   2.5044   1.0110   2.2503   0.8951 0.2541652 1.350274 
1 1 1   19    6   74 o   3.1762   0.6681   0.1151   0.0456   0.1204   0.0639   0.1096   0.0651   3.2458   0.9343   3.1066   0.9553 0.1392233 1.336234 
1 1 1   19    6   75 o   4.5528   0.5420   0.2275   0.0475   0.2455   0.0641   0.2054   0.0707   4.8240   0.6646   4.2815   0.8565 0.5425563 1.084096 
1 1 1   19    7    0 o  221.621   2.1512  491.550   13.479  491.550   13.479  491.550   13.479  221.621   3.0423  221.621   3.0423 0.000000 0.000000 
1 1 1   19    7    1 o  239.394   1.9097  573.234   9.1163  572.382   12.418  574.229   13.426  239.204   2.5956  239.583   2.8020 -0.3789825 3.819483 
1 1 1   19    7    2 o  275.056   2.1106  756.466   11.607  773.144   16.686  740.832   16.156  277.991   3.0012  272.121   2.9685 5.869568 4.221230 
1 1 1   19    7    3 o  479.882   3.2011  2305.06   30.722  2335.90   43.691  2274.91   43.207  483.057   4.5224  476.708   4.5318 6.349213 6.402277 
1 1 1   19    7    4 o  233.697   2.0077  546.369   9.3838  541.463   13.249  551.307   13.292  232.644   2.8475  234.750   2.8312 -2.105820 4.015453 
1 1 1   19    7    5 o  122.122   1.9835  148.659   4.7692  146.206   6.1961  152.225   7.4707  120.894   2.5626  123.349   3.0283 -2.454918 3.967055 
1 1 1   19    7    6 o  129.973   2.0129  169.019   5.2306  169.537   7.3081  168.475   7.4896  130.178   2.8070  129.768   2.8858 0.4100342 4.025748 
1 1 1   19    7    7 o  275.050   1.8296  756.750   10.064  771.671   14.297  742.097   14.168  277.737   2.5739  272.362   2.6009 5.375214 3.659189 
1 1 1   19    7    8 o  182.595   1.6788  333.033   5.9949  331.207   7.6991  335.845   9.5540  181.967   2.1155  183.224   2.6072 -1.257141 3.357528 
1 1 1   19    7    9 o  156.501   1.7597  244.936   5.5066  241.269   7.6866  248.802   7.8923  155.298   2.4748  157.704   2.5023 -2.405090 3.519369 
1 1 1   19    7   10 o  130.535   1.9754  171.539   4.8903  173.867   6.0463  167.135   8.3158  131.835   2.2931  129.235   3.2173 2.599625 3.950877 
1 1 1   19    7   11 o  195.111   1.4532  380.486   5.6608  375.737   7.7567  385.898   8.2800  193.811   2.0011  196.411   2.1078 -2.600052 2.906430 
1 1 1   19    7   12 o  272.530   1.6597  743.086   9.0461  734.300   12.796  751.863   12.790  270.919   2.3617  274.141   2.3327 -3.222229 3.319498 
1 1 1   19    7   13 o   81.309   1.6800   66.237   2.7269   70.671   3.8486   61.766   3.8642   84.047   2.2896   78.571   2.4590 5.476242 3.359919 
1 1 1   19    7   14 o  311.101   1.9418  966.724   11.965  955.894   15.814  981.227   18.299  309.081   2.5582  313.121   2.9221 -4.039795 3.883638 
1 1 1   19    7   15 o  144.432   1.3624  208.512   3.9266  206.248   5.3611  211.130   5.7672  143.589   1.8668  145.275   1.9849 -1.686203 2.724866 
1 1 1   19    7   16 o  140.820   1.2974  198.053   3.5609  196.969   4.5450  199.777   5.7303  140.327   1.6194  141.313   2.0275 -0.9857483 2.594886 
1 1 1   19    7   17 o  129.706   1.1394  168.303   2.9546  169.083   4.1305  167.485   4.2281  130.014   1.5885  129.398   1.6338 0.6170044 2.278700 
1 1 1   19    7   18 o  215.418   1.3152  463.815   5.6501  458.884   7.6855  469.614   8.3348  214.176   1.7942  216.660   1.9235 -2.483536 2.630389 
1 1 1   19    7   19 o   83.171   1.2669   69.078   2.0927   68.175   2.7909   70.238   3.1631   82.553   1.6904   83.789   1.8875 -1.235863 2.533798 
1 1 1   19    7   20 o  144.881   1.0708  209.913   3.1014  208.105   4.3132  211.848   4.4627  144.236   1.4952  145.526   1.5333 -1.290085 2.141648 
1 1 1   19    7   21 o  114.580   1.1227  131.334   2.5725  131.525   3.6652  131.149   3.6115  114.662   1.5982  114.498   1.5771 0.1635208 2.245351 
1 1 1   19    7   22 o  117.946   1.0195  139.110   2.4043  143.977   3.4334  134.427   3.3679  119.970   1.4310  115.922   1.4527 4.047691 2.039081 
1 1 1   19    7   23 o   95.190   1.0313   90.664   1.9630   88.828   2.7831   92.482   2.7693   94.230   1.4767   96.150   1.4401 -1.919479 2.062683 
1 1 1   19    7   24 o  117.766   1.0735  138.709   2.5257  139.704   3.6624  137.806   3.4879  118.168   1.5496  117.365   1.4859 0.8029404 2.146950 
1 1 1   19    7   25 o  133.810   0.9677  179.134   2.5891  179.410   3.6252  178.847   3.6991  133.916   1.3535  133.704   1.3833 0.2114716 1.935346 
1 1 1   19    7   26 o  181.630   1.0780  330.086   3.9156  329.582   5.5089  330.600   5.5665  181.490   1.5177  181.769   1.5312 -0.2790833 2.155901 
1 1 1   19    7   27 o   90.308   0.9167   81.614   1.6547   82.208   2.3030   80.981   2.3789   90.648   1.2703   89.967   1.3221 0.6808014 1.833467 
1 1 1   19    7   28 o   75.606   0.9322   57.017   1.4073   54.045   1.9248   60.430   2.0629   73.497   1.3094   77.716   1.3272 -4.219604 1.864428 
1 1 1   19    7   29 o   44.168   1.3456   19.735   1.1753   17.727   1.7396   21.421   1.5941   42.075   2.0673   46.261   1.7229 -4.185707 2.691120 
1 1 1   19    7   30 o   38.906   1.3090   15.146   1.0182   14.709   1.4196   15.608   1.4614   38.329   1.8518   39.483   1.8506 -1.154331 2.617996 
1 1 1   19    7   31 o   91.777   0.8252   84.277   1.5147   84.675   2.1405   83.877   2.1436   91.994   1.1634   91.560   1.1706 0.4345093 1.650408 
1 1 1   19    7   32 o   90.301   0.9339   81.588   1.6862   82.238   2.4181   80.972   2.3526   90.650   1.3337   89.951   1.3077 0.6989594 1.867892 
1 1 1   19    7   33 o   89.594   0.8249   80.328   1.4779   81.566   2.0888   79.087   2.0914   90.286   1.1567   88.903   1.1762 1.383842 1.649704 
1 1 1   19    7   34 o   84.105   0.8126   70.783   1.3669   70.018   1.9286   71.554   1.9375   83.649   1.1528   84.562   1.1456 -0.9128036 1.625255 
1 1 1   19    7   35 o  105.590   0.8040  111.368   1.6863  109.860   2.2499  113.300   2.5471  104.780   1.0736  106.399   1.1970 -1.619370 1.607929 
1 1 1   19    7   36 o   27.326   1.5742   7.4957   0.8595   7.8743   1.2143   7.1157   1.2166   28.020   2.1669   26.632   2.2842 1.388170 3.148468 
1 1 1   19    7   37 o  139.181   0.9168  194.064   2.5483  191.289   3.6884  196.598   3.5249  138.224   1.3342  140.138   1.2577 -1.914474 1.833525 
1 1 1   19    7   38 o   20.120   1.6920   4.0781   0.6753   3.4464   0.9457   4.7356   0.9647   18.519   2.5533   21.721   2.2207 -3.202171 3.383946 
1 1 1   19    7   39 o   32.548   1.0511   10.615   0.6842   10.719   0.9650   10.509   0.9702   32.709   1.4751   32.387   1.4978 0.3222542 2.102245 
1 1 1   19    7   40 o   56.576   0.7291   32.029   0.8224   31.883   1.1188   32.201   1.2131   56.438   0.9912   56.714   1.0694 -0.2764435 1.458130 
1 1 1   19    7   41 o   74.632   0.6670   55.713   0.9951   57.031   1.4342   54.490   1.3818   75.482   0.9500   73.782   0.9364 1.699387 1.333946 
1 1 1   19    7   42 o   32.081   0.9742   10.360   0.6220   11.399   0.8725   9.2855   0.8869   33.729   1.2934   30.434   1.4571 3.295727 1.948328 
1 1 1   19    7   43 o   78.451   0.6362   61.613   0.9981   61.878   1.4155   61.351   1.4077   78.619   0.9002   78.283   0.8991 0.3353729 1.272318 
1 1 1   19    7   44 o   12.385   2.1297   1.5984   0.5208   1.4164   0.6963   1.8296   0.7847   11.599   2.9850   13.172   3.0384 -1.573290 4.259352 
1 1 1   19    7   45 o   44.099   0.6344   19.414   0.5585   18.507   0.7618   20.469   0.8213   42.990   0.8860   45.209   0.9083 -2.219852 1.268863 
1 1 1   19    7   46 o   26.025   0.8345   6.7793   0.4338   6.5376   0.5949   7.0537   0.6340   25.532   1.1649   26.519   1.1953 -0.9867191 1.669061 
1 1 1   19    7   47 o   32.564   0.5789   10.553   0.3749   10.004   0.4997   11.260   0.5671   31.604   0.7906   33.525   0.8457 -1.921101 1.157738 
1 1 1   19    7   48 o   47.602   0.6648   22.718   0.6329   22.786   0.8995   22.651   0.8906   47.672   0.9434   47.531   0.9369 0.1406898 1.329554 
1 1 1   19    7   49 o   48.880   0.6278   23.944   0.6135   24.391   0.8829   23.526   0.8532   49.320   0.8950   48.440   0.8806 0.8798637 1.255621 
1 1 1   19    7   50 o   16.426   1.3551   2.7482   0.4418   3.1795   0.6318   2.3355   0.6180   17.708   1.7840   15.145   2.0403 2.563320 2.710264 
1 1 1   19    7   51 o   30.545   0.7174   9.3823   0.4381   9.1858   0.6217   9.5761   0.6175   30.225   1.0285   30.865   1.0004 -0.6399899 1.434748 
1 1 1   19    7   52 o   25.589   0.7807   6.6160   0.3982   6.3164   0.5785   6.8858   0.5490   25.027   1.1557   26.150   1.0498 -1.122814 1.561329 
1 1 1   19    7   53 o   7.0508   1.8381   0.4306   0.3408   0.4546   0.5021   0.4101   0.4641   7.2034   2.6508   6.8981   2.5471 0.3052368 3.676193 
1 1 1   19    7   54 o   8.3316   1.6982   0.7532   0.3076   0.5227   0.4531   0.9501   0.4189   7.3076   2.5345   9.3556   2.2609 -2.048045 3.396364 
1 1 1   19    7   55 o   5.8231   1.7160   0.1209   0.3217   0.0858   0.4054   0.1805   0.5286   5.3661   2.2473   6.2801   2.5939 -0.9139533 3.432014 
1 1 1   19    7   56 o   7.5404   1.4857   0.5958   0.2507   0.9415   0.3627   0.2793   0.3470   9.2874   2.0093   5.7933   2.1891 3.494156 2.971442 
1 1 1   19    7   57 o   21.862   0.6346   4.8092   0.2764   5.2138   0.4135   4.4821   0.3717   22.684   0.9113   21.040   0.8834 1.643686 1.269217 
1 1 1   19    7   58 o   6.6127   1.5360   0.4670   0.2351   0.5326   0.3421   0.4082   0.3236   6.9580   2.1995   6.2674   2.1447 0.6906428 3.072056 
1 1 1   19    7   59 o   12.205   0.8547   1.5356   0.2076   1.7645   0.3030   1.3330   0.2850   13.076   1.1585   11.335   1.2570 1.741565 1.709480 
1 1 1   19    7   60 o   8.4601   1.1662   0.8027   0.1915   0.6008   0.2745   0.9942   0.2673   7.2307   1.8809   9.6895   1.3794 -2.458848 2.332441 
1 1 1   19    7   61 o   12.271   0.6158   1.5501   0.1509   1.6594   0.2138   1.4417   0.2129   12.714   0.8407   11.828   0.9001 0.8858900 1.231652 
1 1 1   19    7   62 o   6.8738   0.9700   0.5153   0.1313   0.2918   0.1756   0.7984   0.1976   5.0711   1.5708   8.6764   1.1387 -3.605364 1.940099 
1 1 1   19    7   63 o   4.6298   1.0869   0.2415   0.1175   0.2526   0.1607   0.2286   0.1723   4.7123   1.5096   4.5474   1.5642 0.1648884 2.173795 
1 1 1   19    7   64 o   3.5467   0.9814   0.0809   0.1099   0.1934   0.1520  -0.0424   0.1592   4.1984   1.4668   2.8950   1.3043 1.303334 1.962855 
1 1 1   19    7   65 f   5.5742   0.8498   0.3592   0.0938   0.4256   0.1290   0.2849   0.1365   6.2558   1.0313   4.8925   1.3509 1.363352 1.699514 
1 1 1   19    7   66 o   8.6707   0.5539   0.8110   0.0909   0.7666   0.1527   0.8354   0.1132   8.3910   0.9098   8.9504   0.6322 -0.5593882 1.107863 
1 1 1   19    7   67 o   2.9070   0.8242   0.0593   0.0768   0.1245   0.1084  -0.0063   0.1088   3.3485   1.2317   2.4655   1.0956 0.8829942 1.648456 
1 1 1   19    7   68 o   3.6556   0.8460   0.1444   0.0736   0.0796   0.0955   0.2394   0.1156   2.9171   1.1363   4.3942   1.2536 -1.477126 1.691914 
1 1 1   19    7   69 o   3.8020   0.7530   0.1683   0.0624   0.2351   0.0898   0.1060   0.0868   4.4922   1.0220   3.1118   1.1061 1.380342 1.505971 
1 1 1   19    7   70 o   2.7364   0.7274   0.0701   0.0554   0.0979   0.0770   0.0403   0.0797   2.9953   1.0442   2.4775   1.0129 0.5178034 1.454748 
1 1 1   19    7   71 o   5.5374   0.4065   0.3188   0.0450   0.3009   0.0624   0.3382   0.0649   5.3736   0.5809   5.7012   0.5688 -0.3275447 0.8130479 
1 1 1   19    7   72 f   3.2256   0.7173   0.1105   0.0497   0.1547   0.0855   0.0880   0.0611   3.6198   1.0909   2.8313   0.9317 0.7884600 1.434616 
1 1 1   19    7   73 o   2.5594   0.6262   0.0659   0.0405   0.0934   0.0566   0.0372   0.0578   2.8922   0.8913   2.2267   0.8798 0.6654801 1.252421 
1 1 1   19    7   74 o   6.0868   0.3381   0.3827   0.0409   0.4194   0.0573   0.3444   0.0585   6.3964   0.4480   5.7772   0.5064 0.6192269 0.6761643 
1 1 1   19    8    0 o  344.685   2.2874  1188.79   22.296  1188.79   22.296  1188.79   22.296  344.685   3.2349  344.685   3.2349 0.000000 0.000000 
1 1 1   19    8    1 o  185.540   1.7568  344.647   6.5121  337.822   9.3711  351.021   9.0561  183.761   2.5498  187.320   2.4173 -3.559219 3.513506 
1 1 1   19    8    2 o  198.050   1.6067  392.371   6.3641  390.587   8.9949  394.158   9.0056  197.599   2.2760  198.501   2.2684 -0.9016418 3.213410 
1 1 1   19    8    3 o  278.422   1.8356  775.546   10.221  774.444   14.488  776.638   14.423  278.225   2.6036  278.620   2.5882 -0.3946838 3.671223 
1 1 1   19    8    4 o  123.743   1.8818  153.232   4.6427  152.761   6.8344  153.636   6.3266  123.564   2.7655  123.922   2.5526 -0.3580017 3.763516 
1 1 1   19    8    5 o  257.712   1.7546  664.424   9.0433  667.363   12.846  661.536   12.733  258.277   2.4868  257.147   2.4758 1.129456 3.509151 
1 1 1   19    8    6 o  386.334   2.3273  1493.68   17.982  1485.03   25.321  1502.48   25.540  385.206   3.2867  387.462   3.2959 -2.256531 4.654599 
1 1 1   19    8    7 o  278.388   1.9674  775.807   10.941  782.673   15.139  768.302   15.829  279.683   2.7065  277.094   2.8562 2.588654 3.934861 
1 1 1   19    8    8 o   83.280   1.7794   69.478   2.9600   71.782   4.1291   67.041   4.2453   84.704   2.4374   81.856   2.5932 2.847931 3.558850 
1 1 1   19    8    9 o  165.920   1.4831  275.449   4.9206  272.414   7.0062  278.403   6.9124  165.017   2.1229  166.823   2.0718 -1.805634 2.966280 
1 1 1   19    8   10 o  296.028   1.7847  876.862   10.564  878.069   14.810  875.611   15.074  296.237   2.4997  295.819   2.5479 0.4180908 3.569334 
1 1 1   19    8   11 o   99.795   1.4689   99.623   2.9083   99.561   3.8745   99.703   4.4016   99.762   1.9419   99.828   2.2046 -0.6607056E-01 2.937867 
1 1 1   19    8   12 o  160.229   1.3730  256.418   4.3962  245.861   6.0734  268.037   6.3718  156.771   1.9370  163.688   1.9463 -6.916962 2.745959 
1 1 1   19    8   13 o   94.370   1.5169   89.114   2.8617   85.632   4.0358   92.635   4.0582   92.515   2.1812   96.225   2.1087 -3.710136 3.033847 
1 1 1   19    8   14 o  217.364   1.4309  472.434   6.2134  467.751   8.5684  477.627   9.0234  216.230   1.9813  218.497   2.0649 -2.266846 2.861707 
1 1 1   19    8   15 o  112.404   1.5084  126.429   3.3827  126.671   4.6267  126.152   4.9582  112.522   2.0559  112.286   2.2078 0.2351227 3.016838 
1 1 1   19    8   16 o  107.543   1.2677  115.627   2.7180  114.796   3.6940  116.608   4.0137  107.124   1.7242  107.962   1.8588 -0.8385696 2.535355 
1 1 1   19    8   17 o  152.668   1.2110  233.214   3.6959  234.850   5.1594  231.490   5.2969  153.219   1.6837  152.117   1.7411 1.101852 2.422004 
1 1 1   19    8   18 o   82.285   1.3071   67.810   2.1477   69.140   2.9731   66.358   3.1058   83.131   1.7882   81.439   1.9068 1.692146 2.614162 
1 1 1   19    8   19 o   25.502   3.3252   6.8515   1.6252   8.2134   2.2056   5.2335   2.4041   28.626   3.8525   22.378   5.4209 6.247549 6.650417 
1 1 1   19    8   20 o  280.893   1.6013  789.569   8.9875  792.281   13.001  787.086   12.438  281.350   2.3104  280.436   2.2177 0.9141541 3.202515 
1 1 1   19    8   21 o  158.894   1.1099  252.598   3.5269  254.213   4.9719  250.963   5.0037  159.406   1.5595  158.383   1.5796 1.023300 2.219749 
1 1 1   19    8   22 f  146.487   1.0616  214.679   3.1090  214.588   4.3402  214.774   4.4557  146.456   1.4818  146.518   1.5205 -0.6190491E-01 2.123108 
1 1 1   19    8   23 o  100.667   1.0727  101.281   2.1549   99.806   2.9418  102.990   3.1656   99.878   1.4727  101.456   1.5601 -1.577858 2.145378 
1 1 1   19    8   24 o   55.641   1.2621   30.735   1.3982   27.258   1.8890   34.948   2.0795   52.188   1.8098   59.094   1.7595 -6.905506 2.524111 
1 1 1   19    8   25 o  145.243   1.0163  211.082   2.9516  211.430   4.1342  210.721   4.2155  145.366   1.4220  145.120   1.4524 0.2456512 2.032629 
1 1 1   19    8   26 o   97.968   1.0379   95.935   2.0322   98.821   2.9406   93.296   2.8118   99.377   1.4795   96.560   1.4560 2.817146 2.075776 
1 1 1   19    8   27 o   84.113   0.9432   70.789   1.5865   71.855   2.2474   69.730   2.2400   84.744   1.3260   83.481   1.3416 1.262634 1.886341 
1 1 1   19    8   28 o   48.279   1.1522   23.320   1.1123   22.862   1.5529   23.802   1.5940   47.793   1.6246   48.765   1.6344 -0.9720612 2.304476 
1 1 1   19    8   29 o   15.473   3.0045   2.4742   0.9762   1.8291   1.3818   3.1171   1.3794   13.687   4.4303   17.258   4.0597 -3.571710 6.009090 
1 1 1   19    8   30 o  169.375   0.9881  286.917   3.3449  282.090   4.6320  292.178   4.8354  167.889   1.3795  170.861   1.4150 -2.972107 1.976147 
1 1 1   19    8   31 o   43.952   1.1040   19.358   0.9695   20.121   1.3616   18.573   1.3808   44.833   1.5185   43.072   1.6029 1.761600 2.207966 
1 1 1   19    8   32 o   81.452   0.8167   66.475   1.3275   67.915   1.8293   64.873   1.9294   82.387   1.1102   80.516   1.1981 1.870125 1.633409 
1 1 1   19    8   33 o   86.165   0.8154   74.008   1.3850   72.640   1.8042   75.970   2.1612   85.204   1.0587   87.126   1.2403 -1.921722 1.630703 
1 1 1   19    8   34 o   19.377   1.9675   3.8069   0.7550   4.2806   1.0471   3.2941   1.0895   20.651   2.5353   18.102   3.0094 2.548912 3.935007 
1 1 1   19    8   35 o   76.196   0.9310   58.334   1.4074   56.301   2.1079   59.970   1.8906   74.987   1.4055   77.404   1.2212 -2.416527 1.861949 
1 1 1   19    8   36 o   11.019   2.7092   1.0829   0.7384   1.3586   1.0382   0.8008   1.0503   11.800   3.8414   10.237   3.8214 1.562737 5.418440 
1 1 1   19    8   37 o   76.671   0.7985   58.859   1.2231   58.460   1.7685   59.225   1.6935   76.420   1.1571   76.922   1.1008 -0.5017242 1.597051 
1 1 1   19    8   38 f   17.296   2.1840   3.0589   0.7357   2.6056   1.0121   3.5666   1.0712   15.773   3.3137   18.819   2.8460 -3.046781 4.368095 
1 1 1   19    8   39 o   29.141   1.2172   8.5108   0.7071   8.5882   1.0448   8.4454   0.9605   29.260   1.7854   29.022   1.6548 0.2377968 2.434377 
1 1 1   19    8   40 o   8.3751   2.3607   0.3651   0.5943   0.4041   0.8204   0.3221   0.8619   8.4038   3.3161   8.3464   3.3608 0.5737495E-01 4.721372 
1 1 1   19    8   41 o   27.017   1.1327   7.3329   0.6107   7.5332   0.8441   7.1129   0.8848   27.408   1.5399   26.626   1.6615 0.7818432 2.265387 
1 1 1   19    8   42 o   17.427   1.5768   3.0844   0.5446   3.4555   0.7560   2.6843   0.7851   18.536   2.0394   16.319   2.4054 2.217245 3.153594 
1 1 1   19    8   43 o   31.993   0.8629   10.237   0.5514   9.5762   0.7609   10.968   0.8003   30.908   1.2309   33.078   1.2097 -2.170719 1.725829 
1 1 1   19    8   44 o   47.719   0.6296   22.795   0.6002   22.635   0.8289   22.972   0.8704   47.544   0.8717   47.894   0.9087 -0.3499146 1.259188 
1 1 1   19    8   45 f   40.903   0.7503   17.019   0.5906   15.814   0.9594   17.754   0.7494   39.706   1.2082   42.101   0.8899 -2.394962 1.500574 
1 1 1   19    8   46 o   26.948   0.8003   7.3229   0.4291   7.8818   0.5940   6.7127   0.6206   28.034   1.0594   25.861   1.1999 2.172905 1.600674 
1 1 1   19    8   47 o   42.864   0.5258   18.394   0.4506   18.987   0.6450   17.829   0.6298   43.539   0.7407   42.190   0.7464 1.349659 1.051592 
1 1 1   19    8   48 o   15.105   1.2932   2.3024   0.3489   2.2965   0.4099   2.3179   0.6652   15.108   1.3564   15.103   2.2022 0.4891396E-02 2.586440 
1 1 1   19    8   49 o   9.2090   2.0556   0.8494   0.4486   0.4195   0.6554   1.2283   0.6152   7.7107   2.9824   10.707   2.8298 -2.996618 4.111225 
1 1 1   19    8   50 o   18.360   1.1750   3.4163   0.4294   3.4368   0.6397   3.3995   0.5793   18.398   1.7386   18.322   1.5810 0.7597733E-01 2.349992 
1 1 1   19    8   51 o   7.4246   1.9490   0.4647   0.3853   0.4417   0.5608   0.4854   0.5304   7.3951   2.7861   7.4541   2.7262 -0.5899811E-01 3.897978 
1 1 1   19    8   52 o   7.2354   1.9393   0.2882   0.3889   0.7872   0.6495   0.0093   0.4855   8.8427   3.0375   5.6281   2.4119 3.214535 3.878611 
1 1 1   19    8   53 o   9.3071   1.8496   0.9501   0.3572   0.8865   0.5492   0.9967   0.4702   9.0576   2.7726   9.5566   2.4489 -0.4990110 3.699244 
1 1 1   19    8   54 o   23.206   0.7380   5.4423   0.3419   5.5313   0.5009   5.3647   0.4678   23.377   1.0713   23.036   1.0154 0.3405972 1.476042 
1 1 1   19    8   55 o   5.2972   1.6726  -0.1274   0.3479  -0.1562   0.4362  -0.0772   0.5766   4.8189   2.1657   5.7754   2.5496 -0.9565229 3.345266 
1 1 1   19    8   56 o   21.266   0.6927   4.5886   0.2944   4.5990   0.4252   4.5791   0.4079   21.283   0.9990   21.249   0.9597 0.3367615E-01 1.385301 
1 1 1   19    8   57 o   18.442   0.6199   3.4592   0.2280   3.6420   0.3166   3.2623   0.3286   18.962   0.8348   17.923   0.9166 1.039248 1.239831 
1 1 1   19    8   58 o   12.233   0.7923   1.5488   0.1915   1.8253   0.2714   1.2748   0.2702   13.358   1.0160   11.109   1.2161 2.248252 1.584657 
1 1 1   19    8   59 o   4.7258   1.2822   0.1885   0.1706   0.2252   0.2370   0.1490   0.2458   4.9049   1.8184   4.5467   1.8083 0.3581491 2.564466 
1 1 1   19    8   60 o   12.238   0.6392   1.5465   0.1558   1.6345   0.2154   1.4500   0.2257   12.623   0.8532   11.852   0.9519 0.7702293 1.278334 
1 1 1   19    8   61 o   6.2684   1.0418   0.4344   0.1379   0.2387   0.1894   0.6552   0.2011   4.7233   1.6384   7.8134   1.2872 -3.090122 2.083546 
1 1 1   19    8   62 f   8.7927   0.7010   0.8139   0.1232   0.7783   0.1741   0.8496   0.1743   8.5903   1.0135   8.9951   0.9686 -0.4048376 1.401925 
1 1 1   19    8   63 o   3.8139   1.0224   0.1214   0.1129   0.0272   0.1586   0.2180   0.1606   3.2126   1.3778   4.4151   1.5110 -1.202550 2.044854 
1 1 1   19    8   64 o   3.5459   0.9619   0.0988   0.1019   0.1957   0.1444   0.0025   0.1438   4.1596   1.4318   2.9322   1.2850 1.227400 1.923837 
1 1 1   19    8   65 o   6.1677   0.7124   0.4180   0.0878   0.4305   0.1272   0.4067   0.1214   6.2498   1.0173   6.0855   0.9975 0.1643138 1.424743 
1 1 1   19    8   66 o   11.700   0.3879   1.4080   0.0901   1.3223   0.1194   1.5218   0.1375   11.304   0.5279   12.095   0.5684 -0.7903223 0.7757269 
1 1 1   19    8   67 o   6.4885   0.5422   0.4542   0.0688   0.5696   0.0990   0.3461   0.0958   7.3422   0.6739   5.6348   0.8497 1.707383 1.084467 
1 1 1   19    8   68 o   4.5809   0.7055   0.2450   0.0648   0.3215   0.0908   0.1654   0.0925   5.4393   0.8343   3.7225   1.1378 1.716720 1.410922 
1 1 1   19    8   69 o   2.4832   0.7278   0.0359   0.0593   0.0420   0.0825   0.0294   0.0854   2.5168   1.0297   2.4496   1.0288 0.6726003E-01 1.455580 
1 1 1   19    8   70 o   2.9608   0.6869   0.0873   0.0527   0.1573   0.0744   0.0167   0.0747   3.6801   0.9897   2.2415   0.9529 1.438638 1.373831 
1 1 1   19    8   71 o   4.2880   0.5999   0.2045   0.0493   0.2157   0.0748   0.1960   0.0655   4.3733   0.8863   4.2027   0.8087 0.1706085 1.199811 
1 1 1   19    8   72 o   3.4027   0.6425   0.1283   0.0451   0.1730   0.0685   0.0939   0.0600   3.9022   0.8957   2.9032   0.9213 0.9989700 1.284982 
1 1 1   19    8   73 o   2.6302   0.6648   0.0709   0.0440   0.0619   0.0698   0.0768   0.0568   2.5853   0.9804   2.6751   0.8983 -0.8977270E-01 1.329698 
1 1 1   19    8   74 f   3.7851   0.6294   0.1814   0.0499   0.2372   0.0618   0.0764   0.0847   4.7466   0.6509   2.8237   1.0774 1.922873 1.258787 
1 1 1   19    9    0 o   12.069   5.3321   1.0146   3.6249   1.0146   3.6249   1.0146   3.6249   12.069   7.5407   12.069   7.5407 0.000000 0.000000 
1 1 1   19    9    1 o  211.286   1.5085  446.585   6.3740  445.396   8.9549  447.806   9.0746  211.001   2.1220  211.570   2.1446 -0.5690613 3.016982 
1 1 1   19    9    2 o  342.285   2.0066  1171.87   13.730  1154.43   19.076  1190.62   19.777  339.646   2.8082  344.924   2.8669 -5.277954 4.013110 
1 1 1   19    9    3 o   85.345   1.9706   72.549   3.3489   69.489   4.4928   76.374   5.0235   83.332   2.6957   87.359   2.8752 -4.027077 3.941298 
1 1 1   19    9    4 o   32.787   3.8475   10.779   2.5229   10.790   3.5761   10.769   3.5599   32.802   5.4510   32.771   5.4315 0.3099823E-01 7.695072 
1 1 1   19    9    5 o   89.656   1.4820   80.464   2.6558   82.515   3.7255   78.344   3.7870   90.819   2.0510   88.493   2.1397 2.326256 2.963984 
1 1 1   19    9    6 o   81.622   1.6644   66.495   2.7137   70.814   3.9482   62.628   3.7362   84.128   2.3465   79.116   2.3612 5.011963 3.328850 
1 1 1   19    9    7 o  336.326   1.9627  1131.84   13.141  1130.26   17.741  1133.77   19.559  336.078   2.6394  336.575   2.9056 -0.4975281 3.925404 
1 1 1   19    9    8 o  282.721   1.7400  799.873   9.8261  798.310   14.257  801.288   13.562  282.453   2.5237  282.989   2.3962 -0.5353699 3.480062 
1 1 1   19    9    9 o  200.595   1.4963  402.283   5.9965  396.690   8.2674  408.493   8.7105  199.127   2.0759  202.064   2.1554 -2.937103 2.992502 
1 1 1   19    9   10 o  252.434   1.5759  637.489   7.9555  631.999   11.162  643.157   11.342  251.331   2.2205  253.538   2.2368 -2.207855 3.151795 
1 1 1   19    9   11 o  139.348   1.2911  194.246   3.5978  189.820   5.0710  198.732   5.1052  137.749   1.8407  140.947   1.8110 -3.197556 2.582212 
1 1 1   19    9   12 o  162.617   1.2753  264.496   4.1470  266.964   5.9266  262.130   5.8047  163.359   1.8140  161.874   1.7930 1.485001 2.550544 
1 1 1   19    9   13 o  129.143   1.2761  166.972   3.2916  164.154   4.7566  169.562   4.5598  128.095   1.8567  130.191   1.7512 -2.095856 2.552230 
1 1 1   19    9   14 o  175.193   1.3288  306.664   4.6347  311.236   6.9145  302.935   6.2454  176.374   1.9602  174.013   1.7945 2.360794 2.657564 
1 1 1   19    9   15 o  155.903   1.2406  243.148   3.8607  242.870   5.2946  243.462   5.6416  155.811   1.6991  155.996   1.8083 -0.1854248 2.481259 
1 1 1   19    9   16 o  192.285   1.3002  369.953   4.9986  371.077   6.9915  368.778   7.1494  192.585   1.8152  191.985   1.8620 0.6000519 2.600334 
1 1 1   19    9   17 o  124.468   1.1491  155.073   2.8588  158.268   4.0026  151.746   4.0846  125.779   1.5911  123.158   1.6583 2.620979 2.298140 
1 1 1   19    9   18 o  202.525   1.3890  409.933   5.5982  415.386   8.3699  405.519   7.5306  203.736   2.0541  201.314   1.8704 2.421936 2.778048 
1 1 1   19    9   19 o   76.830   1.2360   58.949   1.8961   57.221   2.5930   60.934   2.7796   75.624   1.7144   78.037   1.7809 -2.413567 2.472040 
1 1 1   19    9   20 o  104.834   1.0875  109.903   2.2783  108.682   3.1533  111.237   3.2955  104.226   1.5127  105.442   1.5627 -1.215942 2.174927 
1 1 1   19    9   21 o   69.060   1.3318   47.793   1.8327   46.968   2.6978   48.501   2.4974   68.503   1.9691   69.617   1.7937 -1.113770 2.663587 
1 1 1   19    9   22 o   22.134   3.1679   5.0916   1.3523   4.8886   1.8655   5.3163   1.9630   21.659   4.4591   22.609   4.5008 -0.9494343 6.335732 
1 1 1   19    9   23 o  215.548   1.5822  465.748   6.8015  458.156   9.9562  472.391   9.3135  213.888   2.3274  217.209   2.1439 -3.321548 3.164366 
1 1 1   19    9   24 o  111.733   1.0061  124.973   2.2469  126.789   3.1367  123.060   3.2200  112.569   1.3932  110.898   1.4518 1.670792 2.012171 
1 1 1   19    9   25 o   48.717   1.3625   23.805   1.3241   24.512   1.8257   23.020   1.9234   49.484   1.8448   47.950   2.0056 1.534218 2.724980 
1 1 1   19    9   26 o  118.737   0.9554  141.107   2.2640  141.656   3.1047  140.484   3.3087  118.986   1.3046  118.488   1.3962 0.4981918 1.910888 
1 1 1   19    9   27 o  140.773   0.9840  198.268   2.7695  199.809   3.9742  196.814   3.8616  141.303   1.4063  140.242   1.3768 1.060806 1.968001 
1 1 1   19    9   28 o   52.312   1.1028   27.447   1.1501   28.182   1.5777   26.614   1.6802   53.063   1.4866   51.561   1.6293 1.501972 2.205598 
1 1 1   19    9   29 o  164.385   1.0144  270.155   3.3305  264.861   4.5754  276.122   4.8573  162.676   1.4063  166.093   1.4622 -3.416687 2.028737 
1 1 1   19    9   30 o  191.400   1.1712  366.700   4.4653  367.862   6.6238  365.733   6.0456  191.667   1.7280  191.132   1.5815 0.5345154 2.342445 
1 1 1   19    9   31 o   95.094   0.9524   90.677   1.8042   92.566   2.4592   88.475   2.6551   96.173   1.2785   94.015   1.4121 2.157631 1.904874 
1 1 1   19    9   32 o  140.654   0.9450  197.121   2.6279  192.265   3.4449  203.880   4.0644  138.601   1.2427  142.707   1.4241 -4.105957 1.890058 
1 1 1   19    9   33 o   77.133   0.8362   59.365   1.2805   58.108   1.7029   61.001   1.9426   76.200   1.1174   78.067   1.2442 -1.867287 1.672302 
1 1 1   19    9   34 o   41.790   1.0014   17.408   0.8336   16.659   1.1207   18.335   1.2473   40.791   1.3738   42.790   1.4574 -1.999493 2.002827 
1 1 1   19    9   35 o   11.292   2.5432   1.1546   0.7204   1.9961   0.9817   0.1728   1.0604   13.804   3.5393   8.7803   3.6531 5.023423 5.086473 
1 1 1   19    9   36 o   69.132   0.7741   47.584   1.0633   45.759   1.4136   49.962   1.6137   67.616   1.0454   70.647   1.1421 -3.031349 1.548281 
1 1 1   19    9   37 o   23.500   1.6763   5.5797   0.7833   5.9141   1.0729   5.1981   1.1461   24.266   2.2107   22.735   2.5206 1.531200 3.352684 
1 1 1   19    9   38 o   46.212   0.9513   21.336   0.8775   23.274   1.2754   19.593   1.2092   48.201   1.3230   44.223   1.3672 3.978210 1.902520 
1 1 1   19    9   39 o   61.729   0.8389   38.006   1.0255   37.087   1.3508   39.257   1.5754   60.857   1.1098   62.600   1.2583 -1.742519 1.677796 
1 1 1   19    9   40 o   11.223   2.6683   1.1516   0.7065   0.8679   0.9275   1.5438   1.0904   10.055   3.6122   12.391   3.9282 -2.335651 5.336507 
1 1 1   19    9   41 o   28.883   1.1195   8.2844   0.6240   8.0505   0.7803   8.6994   1.0392   28.335   1.3768   29.430   1.7656 -1.094511 2.238980 
1 1 1   19    9   42 o   26.491   1.0450   7.0450   0.5505   7.0627   0.7408   7.0230   0.8228   26.534   1.3960   26.449   1.5555 0.8479309E-01 2.090038 
1 1 1   19    9   43 o   11.564   2.1325   1.3991   0.5000   1.2086   0.6855   1.6156   0.7307   10.761   3.0472   12.367   2.9842 -1.606587 4.265055 
1 1 1   19    9   44 o   52.490   0.6108   27.574   0.6409   26.826   0.8910   28.377   0.9227   51.753   0.8608   53.228   0.8667 -1.474304 1.221548 
1 1 1   19    9   45 o   7.4526   2.0519   0.3237   0.4456   0.1200   0.6087   0.5590   0.6542   6.6760   2.7720   8.2292   3.0260 -1.553144 4.103745 
1 1 1   19    9   46 o   25.483   0.8537   6.5561   0.4327   7.1258   0.6012   5.9438   0.6233   26.644   1.1282   24.321   1.2815 2.322992 1.707355 
1 1 1   19    9   47 o   40.967   0.5641   16.801   0.4591   16.665   0.6133   16.973   0.6923   40.785   0.7519   41.150   0.8412 -0.3648148 1.128262 
1 1 1   19    9   48 o   43.153   0.5012   18.652   0.4315   18.525   0.5893   18.799   0.6337   42.997   0.6853   43.309   0.7316 -0.3115501 1.002405 
1 1 1   19    9   49 o   33.522   0.4357   10.794   0.2795   9.7799   0.3418   12.843   0.4857   31.249   0.5469   35.795   0.6785 -4.545933 0.8714293 
1 1 1   19    9   50 o   26.550   1.0145   7.1034   0.5373   7.8434   0.7886   6.4624   0.7340   27.838   1.4164   25.261   1.4528 2.577198 2.028962 
1 1 1   19    9   51 o   19.261   1.5577   4.1074   0.5443   3.1036   0.9221   4.6442   0.6743   17.167   2.6857   21.355   1.5789 -4.188141 3.115415 
1 1 1   19    9   52 o   24.096   0.9784   5.9076   0.4706   6.3325   0.6665   5.4851   0.6646   24.974   1.3343   23.217   1.4312 1.757128 1.956755 
1 1 1   19    9   53 o   8.0889   1.7609   0.7033   0.3287   0.9447   0.4397   0.3976   0.4949   9.2805   2.3625   6.8973   2.6118 2.383191 3.521757 
1 1 1   19    9   54 o   17.360   0.9544   3.1524   0.3217   3.4461   0.4210   2.7407   0.4985   18.409   1.1436   16.311   1.5282 2.098133 1.908717 
1 1 1   19    9   55 o   16.929   0.9146   3.0140   0.2967   3.2569   0.3794   2.6318   0.4759   17.898   1.0599   15.960   1.4908 1.937140 1.829189 
1 1 1   19    9   56 o   16.455   0.7516   2.7385   0.2455   2.5769   0.3242   2.9556   0.3758   15.904   1.0192   17.006   1.1050 -1.101325 1.503274 
1 1 1   19    9   57 o   6.0473   1.4457   0.3850   0.2098   0.4503   0.2827   0.3049   0.3131   6.4097   1.9946   5.6849   2.0932 0.7247891 2.891366 
1 1 1   19    9   58 o   11.996   0.8004   1.4960   0.1911   1.5569   0.2611   1.4258   0.2804   12.285   1.0626   11.708   1.1973 0.5768957 1.600876 
1 1 1   19    9   59 o   9.4427   0.9812   0.9498   0.1850   0.9451   0.2542   0.9550   0.2697   9.4348   1.3470   9.4506   1.4271 -0.1580715E-01 1.962401 
1 1 1   19    9   60 o   8.9204   0.8904   0.8721   0.1497   1.1041   0.2112   0.6381   0.2121   10.282   1.0271   7.5591   1.4548 2.722645 1.780853 
1 1 1   19    9   61 o   7.4127   0.9181   0.6038   0.1333   0.6266   0.1885   0.5811   0.1884   7.6242   1.2361   7.2012   1.3579 0.4229417 1.836201 
1 1 1   19    9   62 o   3.6719   1.0486   0.0934   0.1210   0.0393   0.1731   0.1452   0.1694   3.3912   1.4462   3.9525   1.5188 -0.5613117 2.097194 
1 1 1   19    9   63 o   7.0851   0.7413   0.5409   0.1050   0.5646   0.1504   0.5184   0.1466   7.2412   1.0385   6.9290   1.0580 0.3121743 1.482541 
1 1 1   19    9   64 o   7.5909   0.5989   0.6144   0.0908   0.6083   0.1315   0.6200   0.1255   7.5409   0.8720   7.6409   0.8211 -0.9999084E-01 1.197745 
1 1 1   19    9   65 o   5.1453   0.8316   0.3069   0.0839   0.4159   0.1302   0.2295   0.1098   5.9488   1.1347   4.3419   1.2160 1.606868 1.663174 
1 1 1   19    9   66 o   2.4701   0.7680  -0.0340   0.0811  -0.1610   0.1203   0.0717   0.1097   1.9934   0.9662   2.9469   1.1940 -0.9534426 1.535946 
1 1 1   19    9   67 o   6.8113   0.4658   0.4890   0.0634   0.4915   0.0917   0.4866   0.0877   6.8208   0.6725   6.8018   0.6448 0.1905394E-01 0.9316912 
1 1 1   19    9   68 o   6.3917   0.4782   0.4185   0.0601   0.5094   0.0965   0.3609   0.0768   6.9311   0.6960   5.8522   0.6559 1.078925 0.9563259 
1 1 1   19    9   69 o   1.9619   0.6485  -0.0665   0.0628  -0.0775   0.0830  -0.0517   0.0960   1.8204   0.8594   2.1034   0.9715 -0.2829775 1.297073 
1 1 1   19    9   70 o   5.7415   0.3658   0.3411   0.0418   0.3793   0.0596   0.3040   0.0588   6.0680   0.4909   5.4150   0.5425 0.6529665 0.7316756 
1 1 1   19    9   71 o   2.5314   0.7046   0.0526   0.0515   0.0518   0.0827   0.0531   0.0659   2.5982   1.0433   2.4646   0.9473 0.1336539 1.409225 
1 1 1   19    9   72 o   2.1121   0.6357   0.0133   0.0466  -0.0022   0.0745   0.0233   0.0598   2.1070   0.9241   2.1172   0.8733 -0.1018429E-01 1.271467 
1 1 1   19    9   73 o   2.4275   0.6201   0.0573   0.0401   0.0235   0.0644   0.0786   0.0512   2.1747   0.9021   2.6804   0.8510 -0.5056481 1.240181 
1 1 1   19   10    0 o  220.482   1.8051  486.485   11.253  486.485   11.253  486.485   11.253  220.482   2.5527  220.482   2.5527 0.000000 0.000000 
1 1 1   19   10    1 o  255.477   1.5265  652.951   7.7991  648.175   10.960  657.850   11.100  254.531   2.1531  256.422   2.1644 -1.892014 3.052936 
1 1 1   19   10    2 o  101.179   1.5086  102.416   3.0524  102.691   4.3584  102.152   4.2762  101.312   2.1510  101.046   2.1160 0.2655258 3.017265 
1 1 1   19   10    3 o   95.852   1.5690   91.907   3.0074   90.879   4.2100   92.977   4.2976   95.306   2.2087   96.399   2.2291 -1.093056 3.137998 
1 1 1   19   10    4 o  201.644   1.3642  406.758   5.5014  404.748   7.7599  408.788   7.8007  201.143   1.9290  202.144   1.9295 -1.001373 2.728330 
1 1 1   19   10    5 o   38.899   2.8771   15.180   2.2352   14.515   3.1951   15.816   3.1281   38.062   4.1972   39.736   3.9362 -1.673985 5.754122 
1 1 1   19   10    6 o  161.564   1.3024  261.020   4.2021  259.189   5.7754  263.080   6.1255  160.964   1.7940  162.165   1.8887 -1.200333 2.604893 
1 1 1   19   10    7 o   78.752   1.6653   62.234   2.6150   59.017   3.7835   65.176   3.6183   76.795   2.4634   80.708   2.2416 -3.912575 3.330641 
1 1 1   19   10    8 o  252.784   1.4858  639.485   7.4912  641.283   10.229  637.405   11.001  253.173   2.0202  252.396   2.1794 0.7770538 2.971659 
1 1 1   19   10    9 o  291.529   1.6834  850.221   9.7971  845.897   13.435  855.132   14.317  290.744   2.3104  292.314   2.4490 -1.570404 3.366843 
1 1 1   19   10   10 o  148.394   1.2099  220.309   3.5904  218.767   5.0968  221.827   5.0588  147.878   1.7233  148.910   1.6986 -1.031540 2.419707 
1 1 1   19   10   11 o  177.992   1.1790  316.792   4.1949  312.723   5.8239  321.180   6.0474  176.806   1.6470  179.179   1.6875 -2.372879 2.358015 
1 1 1   19   10   12 o  155.074   1.1632  240.511   3.6070  244.126   5.1586  237.054   5.0454  156.213   1.6511  153.935   1.6388 2.278778 2.326353 
1 1 1   19   10   13 o   82.619   1.3322   68.263   2.1983   68.926   3.1997   67.670   3.0254   82.998   1.9276   82.240   1.8394 0.7577744 2.664365 
1 1 1   19   10   14 o   48.674   1.7675   23.809   1.7137   25.604   2.3867   21.899   2.4622   50.578   2.3595   46.770   2.6322 3.807991 3.534939 
1 1 1   19   10   15 o  120.789   1.0901  145.886   2.6327  149.163   3.7780  142.791   3.6707  122.107   1.5470  119.471   1.5362 2.636345 2.180181 
1 1 1   19   10   16 o  182.295   1.2958  331.706   4.6419  336.845   7.3023  328.222   6.0132  183.467   1.9901  181.123   1.6600 2.343552 2.591503 
1 1 1   19   10   17 o   75.549   1.1852   57.086   1.7903   57.914   2.5717   56.308   2.4938   76.080   1.6901   75.018   1.6621 1.061409 2.370495 
1 1 1   19   10   18 o  110.833   1.1783  122.903   2.6118  123.878   3.7179  121.954   3.6699  111.267   1.6707  110.399   1.6621 0.8671494 2.356674 
1 1 1   19   10   19 o  132.535   1.0331  175.731   2.7382  176.596   3.9045  174.894   3.8410  132.855   1.4695  132.214   1.4526 0.6408081 2.066218 
1 1 1   19   10   20 o  104.500   0.9918  109.243   2.0726  107.218   2.9142  111.317   2.9484  103.519   1.4075  105.480   1.3976 -1.960693 1.983551 
1 1 1   19   10   21 o   30.985   2.0388   9.6239   1.2632   9.4237   1.7873   9.8238   1.7857   30.662   2.9145   31.308   2.8519 -0.6456738 4.077672 
1 1 1   19   10   22 o  115.950   0.9574  134.613   2.2185  137.913   3.1028  131.163   3.1731  117.406   1.3214  114.494   1.3857 2.911896 1.914763 
1 1 1   19   10   23 o  145.862   1.0524  212.842   3.0687  214.736   4.4181  211.076   4.2656  146.487   1.5080  145.236   1.4685 1.251236 2.104884 
1 1 1   19   10   24 o   61.258   1.0809   37.568   1.3234   39.243   1.8746   35.903   1.8686   62.621   1.4968   59.895   1.5599 2.726368 2.161818 
1 1 1   19   10   25 o   39.920   1.4397   15.912   1.1455   15.424   1.5474   16.505   1.7040   39.246   1.9714   40.594   2.0988 -1.348339 2.879440 
1 1 1   19   10   26 o   30.906   1.7234   9.7144   1.0478   11.436   1.4584   7.8774   1.5065   33.786   2.1582   28.027   2.6876 5.759325 3.446901 
1 1 1   19   10   27 o   53.749   1.1990   28.814   1.2809   29.877   1.9367   27.988   1.7077   54.623   1.7728   52.875   1.6148 1.748760 2.398017 
1 1 1   19   10   28 o   78.719   0.9477   62.036   1.4916   61.050   2.1258   62.992   2.0934   78.102   1.3609   79.337   1.3193 -1.234589 1.895418 
1 1 1   19   10   29 o   95.404   0.8807   91.150   1.6793   93.656   2.3546   88.555   2.3959   96.742   1.2169   94.067   1.2735 2.674667 1.761439 
1 1 1   19   10   30 o  135.240   0.9435  183.096   2.5509  183.914   3.5583  182.231   3.6589  135.553   1.3125  134.928   1.3559 0.6258240 1.887067 
1 1 1   19   10   31 o   72.585   0.8666   52.727   1.2571   52.629   1.7432   52.833   1.8144   72.516   1.2020   72.654   1.2487 -0.1378098 1.733174 
1 1 1   19   10   32 o   34.176   1.2848   11.709   0.8704   11.743   1.1570   11.665   1.3209   34.237   1.6897   34.115   1.9360 0.1220207 2.569695 
1 1 1   19   10   33 o   52.162   0.9104   27.292   0.9452   27.826   1.2831   26.658   1.3977   52.724   1.2168   51.599   1.3544 1.125374 1.820752 
1 1 1   19   10   34 o   37.711   1.1642   14.212   0.8665   14.022   1.1331   14.481   1.3445   37.414   1.5144   38.009   1.7686 -0.5951805 2.328360 
1 1 1   19   10   35 o   82.091   0.7806   67.462   1.2812   67.639   1.7934   67.278   1.8311   82.202   1.0909   81.980   1.1168 0.2218246 1.561130 
1 1 1   19   10   36 o   45.040   0.8864   20.370   0.7939   20.877   1.0747   19.762   1.1779   45.662   1.1768   44.418   1.3260 1.244179 1.772881 
1 1 1   19   10   37 o   76.888   0.7229   59.093   1.1060   58.328   1.4864   60.042   1.6554   76.335   0.9736   77.440   1.0688 -1.105339 1.445773 
1 1 1   19   10   38 o   26.052   1.3088   6.8087   0.6817   6.6007   0.9492   7.0303   0.9795   25.642   1.8509   26.463   1.8508 -0.8212204 2.617500 
1 1 1   19   10   39 o   20.576   1.5812   4.2793   0.6457   4.4338   0.8705   4.0902   0.9627   21.000   2.0725   20.152   2.3886 0.8479538 3.162445 
1 1 1   19   10   40 o   24.070   1.2826   5.8499   0.6144   6.2728   0.8502   5.3874   0.8890   24.993   1.7009   23.148   1.9203 1.844326 2.565269 
1 1 1   19   10   41 f   25.539   1.2840   6.5320   0.6506   6.3585   0.8623   6.7613   0.9914   25.155   1.7140   25.924   1.9122 -0.7689266 2.567909 
1 1 1   19   10   42 o   53.276   0.7500   28.432   0.7990   27.704   1.1192   29.190   1.1411   52.580   1.0643   53.973   1.0572 -1.392891 1.500073 
1 1 1   19   10   43 o   18.292   1.2916   3.3456   0.4690   2.8133   0.6366   3.9773   0.6935   16.707   1.9051   19.877   1.7445 -3.170256 2.583137 
1 1 1   19   10   44 o   59.545   0.6595   35.604   0.7667   35.230   1.2217   35.847   0.9848   59.272   1.0306   59.819   0.8231 -0.5474472 1.318968 
1 1 1   19   10   45 o   21.577   1.0244   4.7013   0.4400   4.8978   0.6021   4.4761   0.6446   22.070   1.3640   21.084   1.5287 0.9862232 2.048783 
1 1 1   19   10   46 o   25.565   0.8253   6.5621   0.4218   6.4313   0.5872   6.7016   0.6063   25.303   1.1603   25.827   1.1738 -0.5247784 1.650514 
1 1 1   19   10   47 o   36.580   0.7371   13.415   0.4926   13.374   0.5871   13.514   0.9056   36.520   0.8037   36.641   1.2357 -0.1209373 1.474123 
1 1 1   19   10   48 o   12.523   1.3632   1.5949   0.3411   1.5331   0.4700   1.6637   0.4959   12.269   1.9153   12.777   1.9404 -0.5088329 2.726419 
1 1 1   19   10   49 o   11.640   1.2076   1.3617   0.2792   1.1746   0.3735   1.5988   0.4204   10.741   1.7387   12.539   1.6763 -1.798388 2.415182 
1 1 1   19   10   50 o   13.911   0.8565   1.9604   0.2367   1.6803   0.3313   2.2524   0.3383   12.885   1.2855   14.938   1.1322 -2.053390 1.713055 
1 1 1   19   10   51 o   5.7546   1.7266   0.0115   0.3503  -0.1639   0.4750   0.2209   0.5189   5.0939   2.2753   6.4152   2.5975 -1.321329 3.453101 
1 1 1   19   10   52 o   20.480   0.8386   4.2482   0.3426   4.1701   0.4665   4.3397   0.5048   20.285   1.1500   20.676   1.2208 -0.3911209 1.677152 
1 1 1   19   10   53 o   9.2619   1.6718   0.9472   0.3078   0.9210   0.4025   0.9841   0.4777   9.1407   2.2205   9.3831   2.4998 -0.2424555 3.343606 
1 1 1   19   10   54 o   12.711   1.0491   1.6660   0.2665   1.6009   0.3694   1.7367   0.3850   12.453   1.4830   12.970   1.4842 -0.5171089 2.098157 
1 1 1   19   10   55 o   19.299   0.7125   3.8418   0.2690   4.0768   0.3526   3.5149   0.4159   20.054   0.8791   18.543   1.1216 1.511585 1.425044 
1 1 1   19   10   56 o   16.432   0.6868   2.7609   0.2250   2.9017   0.3119   2.6081   0.3249   16.885   0.9235   15.979   1.0168 0.9066181 1.373594 
1 1 1   19   10   57 o   7.0582   1.3991   0.5801   0.2121   0.4040   0.3210   0.7168   0.2827   6.1339   2.1326   7.9826   1.8117 -1.848730 2.798286 
1 1 1   19   10   58 o   12.104   0.7499   1.5300   0.1801   1.6920   0.2502   1.3558   0.2595   12.807   0.9770   11.402   1.1381 1.404844 1.499888 
1 1 1   19   10   59 o   5.3807   1.2885   0.3229   0.1652   0.3325   0.2286   0.3123   0.2391   5.4361   1.8025   5.3253   1.8417 0.1107969 2.576988 
1 1 1   19   10   60 o   11.029   0.6807   1.2663   0.1497   1.1326   0.2048   1.4196   0.2193   10.396   0.9848   11.663   0.9400 -1.266674 1.361411 
1 1 1   19   10   61 o   5.7120   1.1216   0.3891   0.1341   0.4476   0.1865   0.3266   0.1930   6.1743   1.5188   5.2498   1.6510 0.9245839 2.243289 
1 1 1   19   10   62 o   3.8758   1.0720   0.1374   0.1205   0.1330   0.1703   0.1419   0.1706   3.8484   1.5132   3.9033   1.5190 -0.5482316E-01 2.144088 
1 1 1   19   10   63 o   5.3432   0.9627   0.3400   0.1044   0.4227   0.1526   0.2673   0.1431   5.9837   1.3108   4.7028   1.4102 1.280912 1.925321 
1 1 1   19   10   64 o   3.9110   0.9737   0.1812   0.0946   0.1581   0.1280   0.2089   0.1404   3.7056   1.3409   4.1164   1.4123 -0.4108200 1.947486 
1 1 1   19   10   65 o   3.8269   0.9297   0.1782   0.0860   0.1651   0.1180   0.1930   0.1257   3.7080   1.2929   3.9457   1.3364 -0.2377365 1.859447 
1 1 1   19   10   66 o   4.3514   0.7451   0.2270   0.0722   0.3433   0.0995   0.0977   0.1049   5.5899   0.8896   3.1129   1.1954 2.477039 1.490114 
1 1 1   19   10   67 o   9.0127   0.2698   0.7808   0.0461   0.9729   0.0824   0.6935   0.0555   9.7554   0.4223   8.2699   0.3358 1.485525 0.5395249 
1 1 1   19   10   68 o   3.4032   0.7846   0.1352   0.0619   0.1513   0.0834   0.1156   0.0923   3.5860   1.0770   3.2204   1.1412 0.3656311 1.569166 
1 1 1   19   10   69 o   4.4971   0.6254   0.2306   0.0543   0.2643   0.0729   0.1884   0.0815   4.9773   0.7323   4.0170   1.0140 0.9602971 1.250825 
1 1 1   19   10   70 o   2.4482   0.6964   0.0430   0.0523   0.0523   0.0742   0.0340   0.0737   2.5294   0.9977   2.3670   0.9719 0.1623738 1.392774 
1 1 1   19   10   71 o   2.3225   0.6769   0.0178   0.0511   0.0705   0.0823  -0.0154   0.0653   2.7537   1.0584   1.8912   0.8442 0.8625126 1.353804 
1 1 1   19   10   72 f   2.9391   0.6175   0.0974   0.0392   0.0847   0.0581   0.1079   0.0530   2.7807   0.9089   3.0975   0.8361 -0.3168283 1.234949 
1 1 1   19   11    0 o  129.602   1.3396  168.114   4.9084  168.114   4.9084  168.114   4.9084  129.602   1.8945  129.602   1.8945 0.000000 0.000000 
1 1 1   19   11    1 o  207.426   1.2724  430.444   5.2787  429.868   7.4637  431.021   7.4668  207.287   1.8003  207.565   1.7987 -0.2778931 2.544883 
1 1 1   19   11    2 f   68.943   1.6131   47.573   2.1893   47.522   3.4110   47.609   2.8550   68.907   2.4751   68.979   2.0695 -0.7186890E-01 3.226283 
1 1 1   19   11    3 o  217.396   1.3598  472.836   5.9122  469.540   8.3302  476.182   8.3925  216.633   1.9226  218.160   1.9235 -1.526825 2.719617 
1 1 1   19   11    4 o   76.390   1.5023   58.375   2.2895   58.150   3.1262   58.634   3.3623   76.234   2.0504   76.547   2.1962 -0.3132172 3.004591 
1 1 1   19   11    5 o  206.431   1.3123  426.349   5.4178  426.916   7.6774  425.787   7.6465  206.568   1.8583  206.295   1.8533 0.2729187 2.624500 
1 1 1   19   11    6 o  122.555   1.3555  149.535   3.2912  145.129   4.3370  155.518   5.0538  120.440   1.8005  124.669   2.0269 -4.228218 2.711079 
1 1 1   19   11    7 o   79.049   1.6530   63.013   2.5531   64.889   3.3041   60.234   4.0221   80.528   2.0515   77.571   2.5925 2.956985 3.306073 
1 1 1   19   11    8 o  211.494   1.3300  447.543   5.6254  447.565   7.9331  447.520   7.9783  211.499   1.8754  211.488   1.8862 0.1132202E-01 2.659904 
1 1 1   19   11    9 o  301.156   1.6787  907.420   10.107  895.270   14.076  920.354   14.522  299.078   2.3532  303.234   2.3946 -4.156158 3.357356 
1 1 1   19   11   10 o   55.262   1.7212   30.579   1.8998   28.616   2.6724   32.585   2.7014   53.467   2.4991   57.056   2.3673 -3.589771 3.442313 
1 1 1   19   11   11 o  127.902   1.1067  163.637   2.8275  163.236   3.8995  164.081   4.1059  127.738   1.5264  128.066   1.6030 -0.3277435 2.213490 
1 1 1   19   11   12 o  170.035   1.1149  289.122   3.7906  295.794   5.4283  282.773   5.2955  171.948   1.5785  168.121   1.5749 3.827042 2.229774 
1 1 1   19   11   13 o  114.258   1.1886  130.679   2.7148  128.307   3.8802  132.954   3.7996  113.241   1.7133  115.276   1.6480 -2.034912 2.377247 
1 1 1   19   11   14 f   30.670   2.3397   9.4936   1.4242   10.626   1.9881   8.3000   2.0411   32.567   3.0524   28.773   3.5469 3.793776 4.679488 
1 1 1   19   11   15 o   53.944   1.3756   29.115   1.4839   28.502   2.0779   29.754   2.1198   53.365   1.9469   54.524   1.9439 -1.159279 2.751222 
1 1 1   19   11   16 o   51.778   1.4475   26.938   1.4895   27.868   2.0175   25.824   2.2083   52.767   1.9117   50.789   2.1740 1.978100 2.894998 
1 1 1   19   11   17 o  114.289   1.1397  131.141   2.5802  134.040   3.4406  127.416   3.9002  115.743   1.4863  112.835   1.7283 2.907600 2.279497 
1 1 1   19   11   18 o  170.729   1.0638  291.637   3.6323  294.872   5.1668  288.475   5.1074  171.665   1.5049  169.793   1.5040 1.872040 2.127631 
1 1 1   19   11   19 o  187.212   1.1496  350.726   4.3039  352.512   6.1276  348.987   6.0465  187.681   1.6325  186.742   1.6190 0.9398041 2.299116 
1 1 1   19   11   20 o  123.158   0.9710  151.768   2.3916  151.462   3.3911  152.070   3.3734  123.035   1.3781  123.282   1.3682 -0.2471771 1.941921 
1 1 1   19   11   21 o   64.785   1.0814   42.002   1.4011   42.075   1.9878   41.930   1.9752   64.841   1.5328   64.730   1.5258 0.1113815 2.162754 
1 1 1   19   11   22 f  127.126   0.9489  161.696   2.4124  162.722   3.4345  160.697   3.3894  127.524   1.3466  126.728   1.3373 0.7955170 1.897794 
1 1 1   19   11   23 o   89.251   0.9206   79.689   1.6430   77.682   2.3062   81.757   2.3414   88.110   1.3087   90.392   1.2951 -2.281967 1.841224 
1 1 1   19   11   24 o  110.013   0.9407  121.041   2.0691  118.414   2.8803  123.842   2.9744  108.780   1.3239  111.245   1.3369 -2.464607 1.881458 
1 1 1   19   11   25 o  156.526   0.9932  245.125   3.1087  241.362   4.3414  249.085   4.4533  155.294   1.3978  157.758   1.4114 -2.463776 1.986473 
1 1 1   19   11   26 o   60.220   0.9860   36.292   1.1870   37.756   1.6898   34.865   1.6678   61.420   1.3756   59.020   1.4129 2.399727 1.971960 
1 1 1   19   11   27 o   74.410   0.8792   55.391   1.3083   56.497   1.8705   54.332   1.8304   75.137   1.2448   73.683   1.2421 1.453484 1.758473 
1 1 1   19   11   28 o   52.015   1.3705   27.103   1.4233   27.202   2.0763   27.015   1.9549   52.102   1.9926   51.928   1.8824 0.1735344 2.741085 
1 1 1   19   11   29 o   78.954   0.8048   62.385   1.2681   62.410   1.7375   62.357   1.8550   78.973   1.1001   78.936   1.1750 0.3719330E-01 1.609628 
1 1 1   19   11   30 o  121.492   0.8406  147.696   2.0421  151.643   2.9103  143.869   2.8662  123.091   1.1822  119.893   1.1953 3.197746 1.681152 
1 1 1   19   11   31 o   77.774   0.8842   60.560   1.3751   59.481   1.9494   61.629   1.9400   77.083   1.2645   78.464   1.2362 -1.381226 1.768375 
1 1 1   19   11   32 o   68.189   0.8241   46.614   1.1207   47.584   1.5372   45.513   1.6373   68.951   1.1147   67.427   1.2141 1.523148 1.648244 
1 1 1   19   11   33 o   34.654   1.1663   12.062   0.8017   12.254   1.0722   11.817   1.2073   34.974   1.5328   34.334   1.7582 0.6399689 2.332531 
1 1 1   19   11   34 o   43.822   0.9310   19.184   0.8098   18.848   1.0763   19.622   1.2293   43.385   1.2404   44.259   1.3887 -0.8740730 1.861986 
1 1 1   19   11   35 o   59.717   0.7628   35.667   0.9069   35.345   1.2230   36.061   1.3517   59.420   1.0291   60.013   1.1262 -0.5929108 1.525551 
1 1 1   19   11   36 o   73.368   0.7160   53.885   1.0482   53.837   1.4331   53.941   1.5369   73.335   0.9771   73.401   1.0469 -0.6544495E-01 1.432079 
1 1 1   19   11   37 o   35.329   0.9452   12.475   0.6648   12.179   0.8935   12.841   0.9950   34.865   1.2813   35.794   1.3899 -0.9287872 1.890377 
1 1 1   19   11   38 o   9.8228   2.4016   0.8893   0.5751   0.9952   0.7695   0.7554   0.8654   10.097   3.3072   9.5482   3.4833 0.5490141 4.803196 
1 1 1   19   11   39 o   56.336   0.6793   31.760   0.7645   31.333   1.0531   32.236   1.1116   55.938   0.9413   56.735   0.9796 -0.7966652 1.358593 
1 1 1   19   11   40 o   34.690   0.8849   12.059   0.6137   11.806   0.8539   12.329   0.8826   34.315   1.2443   35.065   1.2585 -0.7502594 1.769746 
1 1 1   19   11   41 o   51.369   0.7352   26.453   0.7548   26.106   1.0843   26.780   1.0513   51.039   1.0622   51.698   1.0168 -0.6594696 1.470400 
1 1 1   19   11   42 o   25.532   1.2828   6.9179   0.5874   7.4479   0.7072   5.7399   1.0544   27.238   1.2983   23.825   2.2128 3.413504 2.565570 
1 1 1   19   11   43 o   39.640   0.9056   15.657   0.7044   16.421   1.1210   15.158   0.9054   40.418   1.3868   38.861   1.1649 1.556881 1.811136 
1 1 1   19   11   44 o   31.827   0.8036   10.186   0.5042   10.068   0.7793   10.270   0.6612   31.658   1.2309   31.996   1.0333 -0.3375874 1.607112 
1 1 1   19   11   45 o   6.4514   1.8436   0.1874   0.3668   0.1138   0.4955   0.2767   0.5456   6.0679   2.5091   6.8350   2.7019 -0.7670250 3.687292 
1 1 1   19   11   46 o   41.861   0.5911   17.459   0.4628   17.247   0.5609   17.912   0.8192   41.487   0.6760   42.235   0.9698 -0.7470436 1.182194 
1 1 1   19   11   47 o   11.534   1.4542   1.4511   0.3159   1.9029   0.4328   0.9361   0.4621   13.707   1.5787   9.3602   2.4427 4.346895 2.908398 
1 1 1   19   11   48 o   34.325   0.4636   11.671   0.3149   10.903   0.4113   12.760   0.4897   32.981   0.6235   35.670   0.6864 -2.688801 0.9272965 
1 1 1   19   11   49 o   6.0404   1.5970   0.2936   0.2614   0.3560   0.3574   0.2219   0.3833   6.2796   2.2437   5.8013   2.2732 0.4782605 3.194004 
1 1 1   19   11   50 o   12.523   0.9567   1.5653   0.2371   1.2940   0.3144   1.9227   0.3609   11.282   1.3936   13.765   1.3110 -2.483067 1.913337 
1 1 1   19   11   51 f   5.1769   1.4043   0.1976   0.2043   0.2115   0.2891   0.1837   0.2887   5.2457   1.9932   5.1081   1.9787 0.1375828 2.808606 
1 1 1   19   11   52 o   18.365   0.7877   3.4271   0.2892   3.5382   0.4082   3.3152   0.4097   18.669   1.0933   18.060   1.1344 0.6083393 1.575464 
1 1 1   19   11   53 o   13.276   0.9734   1.8193   0.2573   1.9540   0.3571   1.6738   0.3710   13.811   1.2927   12.742   1.4557 1.069066 1.946878 
1 1 1   19   11   54 o   8.4855   1.3766   0.7930   0.2291   0.7102   0.3167   0.8838   0.3318   8.0035   1.9854   8.9675   1.9074 -0.9639406 2.753151 
1 1 1   19   11   55 o   12.124   0.9790   1.5215   0.2307   1.5006   0.2931   1.5555   0.3742   12.068   1.2141   12.180   1.5362 -0.1113539 1.958057 
1 1 1   19   11   56 f   26.320   0.4154   6.9904   0.2186   6.9759   0.3051   7.0057   0.3133   26.295   0.5801   26.346   0.5946 -0.5022430E-01 0.8307317 
1 1 1   19   11   57 o   8.0100   1.1350   0.7145   0.1754   0.6472   0.2445   0.7858   0.2518   7.5866   1.6573   8.4334   1.5512 -0.8468742 2.269969 
1 1 1   19   11   58 f   13.273   0.5975   1.8076   0.1584   1.6783   0.2189   1.9497   0.2295   12.770   0.8570   13.775   0.8329 -1.004556 1.195062 
1 1 1   19   11   59 o   14.005   0.5085   2.0110   0.1423   2.0282   0.1978   1.9925   0.2048   14.075   0.7028   13.935   0.7350 0.1397314 1.016949 
1 1 1   19   11   60 o   4.1587   1.1179   0.1649   0.1287   0.1334   0.1787   0.1989   0.1855   3.9428   1.5502   4.3747   1.6112 -0.4318771 2.235819 
1 1 1   19   11   61 f   9.7172   0.5936   0.9894   0.1151   1.0597   0.1631   0.9196   0.1626   10.077   0.8091   9.3574   0.8688 0.7195024 1.187216 
1 1 1   19   11   62 o   3.5869   0.9830   0.1210   0.1008   0.1408   0.1439   0.1020   0.1412   3.7240   1.4091   3.4499   1.3711 0.2741642 1.966085 
1 1 1   19   11   63 o   3.5465   0.9465   0.1339   0.0917   0.1507   0.1338   0.1190   0.1260   3.6781   1.3657   3.4149   1.3107 0.2631872 1.892922 
1 1 1   19   11   64 o   3.2453   0.8800   0.0943   0.0855   0.1785   0.1213   0.0110   0.1206   3.8245   1.3126   2.6661   1.1724 1.158419 1.759992 
1 1 1   19   11   65 o   4.3485   0.8225   0.2289   0.0729   0.2264   0.1050   0.2312   0.1013   4.3146   1.1820   4.3825   1.1441 -0.6794500E-01 1.645010 
1 1 1   19   11   66 o   3.6012   0.7876   0.1500   0.0681   0.0685   0.0985   0.2247   0.0943   2.8503   1.1408   4.3521   1.0862 -1.501851 1.575193 
1 1 1   19   11   67 o   6.6597   0.4131   0.4640   0.0539   0.4534   0.0844   0.4713   0.0701   6.5665   0.6426   6.7528   0.5194 -0.1862149 0.8262837 
1 1 1   19   11   68 o   4.2120   0.6811   0.2010   0.0556   0.2287   0.0863   0.1813   0.0728   4.4442   0.9956   3.9798   0.9298 0.4644113 1.362255 
1 1 1   19   11   69 o   6.3344   0.4879   0.4804   0.0410   0.3477   0.1035   0.5051   0.0447   5.6058   0.9231   7.0629   0.3161 -1.457092 0.9757214 
1 1 1   19   11   70 o   2.6904   0.6744   0.0710   0.0462   0.1034   0.0687   0.0442   0.0625   3.0357   0.9882   2.3451   0.9179 0.6905189 1.348706 
1 1 1   19   11   71 o   2.4595   0.6393   0.0392   0.0441   0.1081   0.0696  -0.0072   0.0571   3.0929   0.9935   1.8261   0.8048 1.266797 1.278562 
1 1 1   19   12    0 o   10.156   4.3105   1.1126   2.1732   1.1126   2.1732   1.1126   2.1732   10.156   6.0960   10.156   6.0960 0.000000 0.000000 
1 1 1   19   12    1 o  196.744   1.2090  387.131   4.7560  393.085   6.8234  381.506   6.6327  198.214   1.7212  195.274   1.6983 2.939713 2.418034 
1 1 1   19   12    2 o   18.412   3.9190   3.4316   1.5629   3.7126   2.2140   3.1525   2.2065   19.025   5.5050   17.798   5.5795 1.226479 7.838076 
1 1 1   19   12    3 o   53.596   1.5953   28.745   1.7097   28.468   2.3925   29.034   2.4442   53.332   2.2430   53.860   2.2691 -0.5273895 3.190561 
1 1 1   19   12    4 o   69.096   1.3133   47.782   1.8145   48.548   2.5540   47.002   2.5784   69.656   1.8333   68.537   1.8811 1.119270 2.626644 
1 1 1   19   12    5 o  136.622   1.1242  186.215   3.0520  182.338   4.0710  191.189   4.6117  135.006   1.5077  138.237   1.6680 -3.231461 2.248440 
1 1 1   19   12    6 o  176.268   1.1789  310.804   4.1552  313.612   5.9448  308.121   5.8101  177.046   1.6789  175.490   1.6554 1.555634 2.357741 
1 1 1   19   12    7 o   42.603   1.8939   18.169   1.6101   19.855   2.3069   16.569   2.2482   44.531   2.5903   40.676   2.7636 3.855072 3.787741 
1 1 1   19   12    8 o   92.422   1.1465   85.335   2.1177   89.124   3.0660   81.878   2.9284   94.381   1.6243   90.463   1.6186 3.917969 2.293030 
1 1 1   19   12    9 o   61.208   1.4566   37.394   1.7760   38.584   2.6493   36.423   2.3934   62.087   2.1336   60.328   1.9837 1.759735 2.913247 
1 1 1   19   12   10 o   54.777   1.6548   30.061   1.8107   28.269   2.5558   31.866   2.5656   53.136   2.4050   56.419   2.2737 -3.282417 3.309632 
1 1 1   19   12   11 o   96.902   1.1103   93.810   2.1501   89.330   2.9780   98.688   3.1076   94.488   1.5759   99.315   1.5645 -4.826309 2.220598 
1 1 1   19   12   12 o   76.961   1.2126   59.242   1.8659   60.999   2.6725   57.570   2.6064   78.075   1.7115   75.848   1.7182 2.226631 2.425137 
1 1 1   19   12   13 o   83.319   1.2042   69.783   1.9958   65.810   2.9275   73.232   2.7280   81.090   1.8051   85.549   1.5944 -4.458656 2.408454 
1 1 1   19   12   14 f  115.419   0.9744  133.291   2.2491  134.428   3.1730  132.143   3.1886  115.914   1.3687  114.924   1.3873 0.9902954 1.948787 
1 1 1   19   12   15 o   54.941   1.3339   30.239   1.4644   30.938   2.0433   29.501   2.0998   55.596   1.8376   54.287   1.9340 1.309032 2.667761 
1 1 1   19   12   16 o  113.015   0.9579  127.776   2.1649  130.372   3.0785  125.237   3.0450  114.150   1.3484  111.879   1.3608 2.271240 1.915751 
1 1 1   19   12   17 o  111.769   1.0267  125.286   2.2562  126.586   2.9411  123.427   3.5171  112.481   1.3074  111.056   1.5835 1.425644 2.053465 
1 1 1   19   12   18 o  104.903   0.9913  110.093   2.0793  109.122   2.9074  111.110   2.9751  104.430   1.3920  105.376   1.4117 -0.9460754 1.982541 
1 1 1   19   12   19 o   38.861   1.4958   15.057   1.1573   13.151   1.5849   17.234   1.6938   36.236   2.1870   41.486   2.0414 -5.249725 2.991652 
1 1 1   19   12   20 o  131.270   0.9619  172.405   2.5253  170.305   3.5444  174.569   3.5987  130.459   1.3584  132.082   1.3623 -1.623062 1.923871 
1 1 1   19   12   21 o   79.356   0.9190   63.002   1.4581   65.248   2.0768   60.820   2.0476   80.751   1.2860   77.962   1.3132 2.789146 1.837973 
1 1 1   19   12   22 o   84.799   0.9659   72.032   1.6333   71.045   2.3954   72.889   2.2328   84.253   1.4216   85.345   1.3081 -1.091957 1.931811 
1 1 1   19   12   23 o  107.879   0.8536  116.352   1.8405  113.792   2.5488  119.142   2.6604  106.640   1.1951  109.117   1.2191 -2.476776 1.707136 
1 1 1   19   12   24 o   56.367   0.9977   31.822   1.1239   33.036   1.5836   30.589   1.5953   57.453   1.3782   55.281   1.4429 2.171539 1.995321 
1 1 1   19   12   25 o  130.219   1.0132  169.510   2.6304  172.483   3.8934  167.013   3.5678  131.264   1.4830  129.175   1.3810 2.089279 2.026464 
1 1 1   19   12   26 o   52.642   1.0086   27.703   1.0612   26.505   1.4703   29.005   1.5330   51.456   1.4287   53.828   1.4240 -2.371998 2.017201 
1 1 1   19   12   27 o   61.010   0.9048   37.259   1.1039   36.608   1.5596   37.912   1.5628   60.476   1.2895   61.545   1.2696 -1.069141 1.809606 
1 1 1   19   12   28 o   81.790   1.1699   66.782   1.7353   67.542   3.2350   66.474   2.0562   82.087   1.9704   81.492   1.2616 0.5950241 2.339707 
1 1 1   19   12   29 o   92.773   0.8241   86.131   1.5288   88.373   2.1756   83.944   2.1487   93.966   1.1577   91.580   1.1731 2.385864 1.648150 
1 1 1   19   12   30 o   60.480   0.8547   36.536   1.0322   35.293   1.4119   37.964   1.5129   59.378   1.1889   61.582   1.2283 -2.203842 1.709443 
1 1 1   19   12   31 o   13.179   2.8059   1.7204   0.7972   1.3920   1.0480   2.1713   1.2282   11.911   3.8586   14.447   4.0747 -2.535997 5.611802 
1 1 1   19   12   32 f   84.970   0.7957   72.217   1.3499   73.249   1.9739   71.310   1.8503   85.537   1.1538   84.402   1.0961 1.135216 1.591479 
1 1 1   19   12   33 o   15.547   2.2810   2.4434   0.6987   1.8419   0.9337   3.2088   1.0532   13.255   3.4784   17.840   2.9518 -4.585335 4.562040 
1 1 1   19   12   34 o   34.829   1.0238   12.115   0.7107   11.674   0.9593   12.650   1.0582   34.133   1.4052   35.526   1.4893 -1.393726 2.047609 
1 1 1   19   12   35 o   27.386   1.2597   7.5171   0.6824   7.4611   0.8995   7.5931   1.0475   27.273   1.6491   27.499   1.9047 -0.2258892 2.519412 
1 1 1   19   12   36 o   89.624   0.7084   80.413   1.2696   79.904   1.7740   80.948   1.8177   89.335   0.9929   89.914   1.0108 -0.5797577 1.416876 
1 1 1   19   12   37 o   41.056   0.8497   16.906   0.6954   17.090   0.9480   16.693   1.0230   41.302   1.1477   40.811   1.2534 0.4902954 1.699432 
1 1 1   19   12   38 o   31.168   0.9992   9.7831   0.6199   10.219   0.8487   9.2839   0.9077   31.922   1.3293   30.415   1.4922 1.507557 1.998445 
1 1 1   19   12   39 o   35.869   0.8867   12.929   0.6344   13.355   0.8745   12.455   0.9216   36.499   1.1980   35.239   1.3076 1.259792 1.773444 
1 1 1   19   12   40 o   31.727   0.9058   10.151   0.5696   10.540   0.7653   9.6674   0.8530   32.420   1.1803   31.033   1.3743 1.386589 1.811553 
1 1 1   19   12   41 o   28.806   0.8795   8.3471   0.5023   8.4751   0.6708   8.1837   0.7579   29.065   1.1540   28.546   1.3274 0.5189705 1.758922 
1 1 1   19   12   42 o   39.040   0.7768   15.281   0.5988   15.215   0.7859   15.371   0.9247   38.951   1.0088   39.129   1.1816 -0.1781921 1.553682 
1 1 1   19   12   43 o   48.871   0.6358   23.944   0.6203   23.947   0.8513   23.941   0.9055   48.878   0.8709   48.865   0.9266 0.1388168E-01 1.271603 
1 1 1   19   12   44 o   56.409   0.5821   31.724   0.6434   31.053   0.8266   32.756   1.0248   55.669   0.7424   57.149   0.8966 -1.480389 1.164112 
1 1 1   19   12   45 o   29.382   0.7847   8.6624   0.4593   8.4763   0.6194   8.8895   0.6844   29.038   1.0666   29.725   1.1512 -0.6866875 1.569365 
1 1 1   19   12   46 o   20.309   0.7997   4.1237   0.3198   3.9956   0.4145   4.3120   0.5028   19.933   1.0398   20.685   1.2153 -0.7527180 1.599439 
1 1 1   19   12   47 o   16.709   0.8697   2.8046   0.2892   2.6874   0.3867   2.9531   0.4355   16.321   1.1848   17.097   1.2735 -0.7762623 1.739451 
1 1 1   19   12   48 o   28.742   0.4939   8.3088   0.2827   8.4998   0.3849   8.0852   0.4165   29.106   0.6612   28.377   0.7338 0.7295380 0.9877713 
1 1 1   19   12   49 o   16.442   0.7330   2.7284   0.2410   2.7150   0.3398   2.7421   0.3420   16.401   1.0359   16.482   1.0374 -0.8141136E-01 1.466002 
1 1 1   19   12   50 o   8.8932   1.2490   0.8419   0.2169   0.9538   0.2977   0.7153   0.3166   9.6478   1.5427   8.1386   1.9647 1.509210 2.498011 
1 1 1   19   12   51 o   15.702   0.6153   2.4871   0.1931   2.4321   0.2667   2.5477   0.2799   15.522   0.8592   15.882   0.8810 -0.3608961 1.230667 
1 1 1   19   12   52 o   9.6156   0.9172   0.9495   0.1752   0.8192   0.2456   1.0848   0.2501   8.9271   1.3755   10.304   1.2137 -1.376820 1.834386 
1 1 1   19   12   53 o   23.008   0.5594   5.3344   0.2569   5.0542   0.3510   5.6581   0.3772   22.361   0.7848   23.655   0.7973 -1.294205 1.118760 
1 1 1   19   12   54 o   8.5798   1.2865   0.8163   0.2138   0.8855   0.2940   0.7387   0.3115   9.0235   1.6915   8.1360   1.9389 0.8875599 2.573015 
1 1 1   19   12   55 o   5.3377   1.4347   0.2468   0.2082   0.2001   0.2681   0.3178   0.3304   4.9323   1.9077   5.7431   2.1435 -0.8108335 2.869432 
1 1 1   19   12   56 o   4.1802   1.2429   0.0671   0.1767   0.0926   0.2487   0.0412   0.2510   4.2815   1.7745   4.0790   1.7407 0.2025142 2.485708 
1 1 1   19   12   57 o   18.147   0.4639   3.3380   0.1680   3.1878   0.2288   3.5136   0.2474   17.710   0.6461   18.584   0.6658 -0.8737926 0.9277013 
1 1 1   19   12   58 o   3.3649   1.0607  -0.0433   0.1463   0.0122   0.2047  -0.1013   0.2093   3.5556   1.5456   3.1742   1.4530 0.3814449 2.121361 
1 1 1   19   12   59 o   6.0707   1.0857   0.4319   0.1318   0.4226   0.1818   0.4421   0.1915   6.0131   1.5120   6.1282   1.5583 -0.1151381 2.171303 
1 1 1   19   12   60 o   10.315   0.5843   1.1096   0.1204   1.0770   0.1650   1.1466   0.1760   10.161   0.8119   10.468   0.8406 -0.3076639 1.168666 
1 1 1   19   12   61 o   7.9090   0.7209   0.6828   0.1127   0.7811   0.1579   0.5807   0.1610   8.5488   0.9234   7.2692   1.1073 1.279570 1.441820 
1 1 1   19   12   62 o   3.8371   0.9919   0.1682   0.0994   0.1788   0.1412   0.1579   0.1399   3.9161   1.4094   3.7581   1.3962 0.1579757 1.983847 
1 1 1   19   12   63 o   5.0388   0.8827   0.3137   0.0888   0.3466   0.1249   0.2801   0.1263   5.3516   1.1972   4.7259   1.2975 0.6257200 1.765460 
1 1 1   19   12   64 o   8.1643   0.4499   0.6997   0.0734   0.7251   0.1054   0.6757   0.1024   8.3094   0.6344   8.0191   0.6382 0.2903395 0.8998620 
1 1 1   19   12   65 o   4.1533   0.7878   0.2059   0.0670   0.2257   0.0961   0.1873   0.0934   4.3532   1.1020   3.9534   1.1262 0.3998401 1.575664 
1 1 1   19   12   66 o   4.2679   0.6901   0.2100   0.0582   0.2654   0.0841   0.1592   0.0806   4.8540   0.9005   3.6817   1.0458 1.172384 1.380105 
1 1 1   19   12   67 o   2.8071   0.7333   0.0769   0.0561   0.0432   0.0813   0.1074   0.0774   2.5154   1.0248   3.0987   1.0491 -0.5832596 1.466569 
1 1 1   19   12   68 o   3.3077   0.6388   0.1235   0.0501   0.0322   0.0735   0.2028   0.0685   2.3507   0.9688   4.2648   0.8330 -1.914122 1.277652 
1 1 1   19   12   69 o   2.0712   0.6166   0.0093   0.0449  -0.0235   0.0639   0.0414   0.0631   1.8179   0.8222   2.3245   0.9190 -0.5066384 1.233109 
1 1 1   19   12   70 o   2.0311   0.6066   0.0134   0.0423   0.0115   0.0578   0.0157   0.0619   1.9853   0.8408   2.0770   0.8745 -0.9171021E-01 1.213132 
1 1 1   19   12   71 o   2.2641   0.6041   0.0224   0.0415  -0.0295   0.0547   0.0928   0.0637   1.6310   0.7450   2.8973   0.9511 -1.266269 1.208192 
1 1 1   19   13    0 o   8.0237   3.6772   0.0271   1.9159   0.0271   1.9159   0.0271   1.9159   8.0237   5.2004   8.0237   5.2004 0.000000 0.000000 
1 1 1   19   13    1 o  127.748   1.0865  162.671   2.7481  167.465   4.2222  159.148   3.6198  129.370   1.6318  126.125   1.4350 3.245110 2.173020 
1 1 1   19   13    2 o  100.203   1.0698  100.548   2.1420  103.360   2.9936   97.598   3.0661  101.642   1.4726   98.765   1.5522 2.876572 2.139652 
1 1 1   19   13    3 o  113.285   1.0481  128.379   2.3729  128.911   3.4287  127.890   3.2873  113.510   1.5103  113.061   1.4538 0.4482498 2.096288 
1 1 1   19   13    4 o   52.992   1.4376   28.131   1.5219   29.609   2.1493   26.646   2.1552   54.390   1.9759   51.594   2.0886 2.796009 2.875143 
1 1 1   19   13    5 o   45.638   1.6149   20.870   1.4720   21.221   2.0396   20.490   2.1265   46.039   2.2151   45.236   2.3505 0.8035431 3.229742 
1 1 1   19   13    6 o  127.272   1.0106  162.058   2.5720  161.786   3.6057  162.340   3.6698  127.164   1.4177  127.381   1.4405 -0.2165985 2.021125 
1 1 1   19   13    7 f   67.563   1.2141   45.692   1.6388   45.934   2.2696   45.429   2.3688   67.751   1.6749   67.375   1.7579 0.3753510 2.428119 
1 1 1   19   13    8 o  156.143   1.0932  244.197   3.4073  239.706   4.9483  248.245   4.6986  154.774   1.5986  157.513   1.4915 -2.739288 2.186315 
1 1 1   19   13    9 o  199.988   1.2564  400.096   5.0170  403.524   7.3212  397.062   6.8886  200.791   1.8231  199.185   1.7292 1.605484 2.512735 
1 1 1   19   13   10 o   86.748   1.0964   75.374   1.8999   73.550   2.7355   77.074   2.6408   85.732   1.5954   87.765   1.5045 -2.032921 2.192867 
1 1 1   19   13   11 o   87.253   1.0630   76.179   1.8548   74.872   2.6168   77.498   2.6294   86.501   1.5126   88.005   1.4939 -1.504341 2.125938 
1 1 1   19   13   12 o  101.649   1.0547  103.434   2.1378  103.938   2.9168  102.848   3.1426  101.920   1.4309  101.379   1.5499 0.5408401 2.109447 
1 1 1   19   13   13 o   67.579   1.2014   45.696   1.6234   46.174   2.3282   45.245   2.2646   67.922   1.7139   67.236   1.6841 0.6861954 2.402844 
1 1 1   19   13   14 o  164.045   1.0902  269.201   3.5760  273.927   5.1269  264.724   4.9903  165.446   1.5494  162.645   1.5341 2.801514 2.180403 
1 1 1   19   13   15 o  210.692   1.3641  444.427   5.7481  446.506   8.1614  442.381   8.0971  211.181   1.9323  210.204   1.9260 0.9768677 2.728268 
1 1 1   19   13   16 o  127.562   0.9910  162.819   2.5283  161.786   3.5571  163.874   3.5943  127.154   1.3987  127.971   1.4043 -0.8175812 1.982085 
1 1 1   19   13   17 o   69.138   1.0708   47.818   1.4678   47.676   1.9505   48.003   2.2290   69.024   1.4129   69.253   1.6093 -0.2288742 2.141511 
1 1 1   19   13   18 o   56.634   1.1084   32.068   1.2547   30.689   1.7434   33.550   1.8071   55.372   1.5743   57.896   1.5606 -2.524067 2.216742 
1 1 1   19   13   19 o  136.298   0.9200  185.822   2.5072  183.065   3.4934  188.750   3.6004  135.256   1.2914  137.339   1.3108 -2.082718 1.840079 
1 1 1   19   13   20 o   76.526   0.9087   58.617   1.3904   59.675   1.9588   57.542   1.9740   77.223   1.2683   75.829   1.3016 1.393707 1.817325 
1 1 1   19   13   21 o  103.106   0.8461  106.330   1.7441  104.867   2.4265  107.894   2.5085  102.373   1.1852  103.839   1.2079 -1.465973 1.692201 
1 1 1   19   13   22 o   80.787   0.8482   65.285   1.3700   64.357   1.9103   66.268   1.9659   80.196   1.1910   81.378   1.2079 -1.181473 1.696303 
1 1 1   19   13   23 o   54.928   0.9810   30.160   1.0768   29.265   1.4871   31.147   1.5613   54.072   1.3751   55.783   1.3994 -1.710617 1.961943 
1 1 1   19   13   24 o  112.699   0.8215  127.097   1.8512  126.899   2.5937  127.303   2.6430  112.610   1.1516  112.787   1.1717 -0.1776581 1.642907 
1 1 1   19   13   25 o  112.481   0.8675  126.728   1.9450  125.407   2.8635  127.859   2.6500  111.933   1.2791  113.030   1.1723 -1.097610 1.735042 
1 1 1   19   13   26 o   76.706   0.8312   58.899   1.2732   59.092   1.7542   58.684   1.8509   76.840   1.1415   76.572   1.2086 0.2688828 1.662446 
1 1 1   19   13   27 o   21.372   1.9483   4.6506   0.8217   5.2325   1.1267   3.9893   1.2011   22.829   2.4678   19.914   3.0156 2.915083 3.896591 
1 1 1   19   13   28 o   50.757   0.9358   25.770   0.9480   25.436   1.2949   26.156   1.3915   50.405   1.2845   51.110   1.3613 -0.7054787 1.871673 
1 1 1   19   13   29 o   54.207   0.8738   29.441   0.9465   30.177   1.3232   28.670   1.3545   54.903   1.2050   53.511   1.2656 1.391438 1.747514 
1 1 1   19   13   30 o   27.033   1.4029   7.3285   0.7571   7.2729   1.0380   7.3917   1.1067   26.926   1.9275   27.141   2.0389 -0.2140675 2.805787 
1 1 1   19   13   31 o   27.501   1.3962   7.6423   0.7606   8.0399   1.0243   7.1538   1.1355   28.312   1.8090   26.691   2.1271 1.621046 2.792342 
1 1 1   19   13   32 o   57.233   0.8080   32.749   0.9227   33.493   1.3588   32.113   1.2569   57.833   1.1748   56.633   1.1097 1.200039 1.616029 
1 1 1   19   13   33 o   38.463   0.9977   14.873   0.7649   16.015   1.0710   13.684   1.0929   39.978   1.3394   36.947   1.4790 3.030952 1.995363 
1 1 1   19   13   34 o   54.015   0.7855   29.253   0.8475   30.220   1.1838   28.237   1.2140   54.934   1.0775   53.097   1.1432 1.837860 1.570927 
1 1 1   19   13   35 o   37.678   0.9330   14.234   0.7018   14.309   0.9651   14.150   1.0222   37.786   1.2771   37.570   1.3604 0.2161446 1.865907 
1 1 1   19   13   36 o   13.601   2.2310   1.9565   0.5948   2.0153   0.8128   1.8887   0.8728   13.834   3.0211   13.369   3.2837 0.4644394 4.462029 
1 1 1   19   13   37 o   23.727   1.1758   5.6264   0.5564   5.2514   0.7537   6.0755   0.8248   22.863   1.6484   24.590   1.6770 -1.726652 2.351499 
1 1 1   19   13   38 o   25.836   1.0156   6.6361   0.5220   6.0830   0.6957   7.3487   0.7896   24.618   1.4129   27.055   1.4592 -2.436993 2.031178 
1 1 1   19   13   39 o   34.871   0.8019   12.187   0.5590   11.717   0.7812   12.681   0.8003   34.181   1.1427   35.562   1.1252 -1.380753 1.603732 
1 1 1   19   13   40 o   16.545   1.4638   2.8004   0.4720   2.9293   0.6115   2.6105   0.7425   17.044   1.7940   16.046   2.3136 0.9982910 2.927687 
1 1 1   19   13   41 o   83.921   0.6144   70.514   1.0293   69.527   1.4084   71.646   1.5079   83.296   0.8454   84.545   0.8918 -1.249588 1.228814 
1 1 1   19   13   42 o   22.386   1.2133   5.0823   0.5244   4.9665   0.8568   5.1516   0.6631   22.152   1.9338   22.619   1.4658 -0.4666100 2.426565 
1 1 1   19   13   43 o   39.826   0.5883   15.928   0.4655   16.116   0.6256   15.694   0.6968   40.096   0.7801   39.556   0.8808 0.5405579 1.176601 
1 1 1   19   13   44 o   12.767   1.5730   1.6939   0.3886   1.6940   0.5146   1.6937   0.5929   12.893   1.9955   12.640   2.4321 0.2529974 3.146021 
1 1 1   19   13   45 o   14.733   1.4142   2.3735   0.3715   2.6455   0.4622   1.8767   0.6246   16.175   1.4287   13.291   2.4411 2.883812 2.828419 
1 1 1   19   13   46 o   25.080   0.7396   6.3358   0.3692   6.3395   0.4983   6.3313   0.5497   25.097   0.9928   25.063   1.0966 0.3401375E-01 1.479227 
1 1 1   19   13   47 o   17.182   0.9667   2.9977   0.3305   3.0230   0.4463   2.9670   0.4916   17.275   1.2918   17.088   1.4385 0.1869659 1.933387 
1 1 1   19   13   48 o   28.345   0.4795   8.0487   0.2711   7.8315   0.3678   8.3068   0.4010   27.931   0.6585   28.759   0.6972 -0.8284531 0.9589733 
1 1 1   19   13   49 o   17.715   0.6319   3.1888   0.2221   3.5722   0.3095   2.7822   0.3188   18.832   0.8218   16.598   0.9602 2.233988 1.263865 
1 1 1   19   13   50 o   22.624   0.4553   5.1218   0.2048   4.9330   0.2730   5.3646   0.3097   22.155   0.6161   23.094   0.6704 -0.9383373 0.9105507 
1 1 1   19   13   51 o   12.636   0.7419   1.5991   0.1858   1.4560   0.2433   1.7991   0.2876   11.974   1.0160   13.297   1.0814 -1.322802 1.483816 
1 1 1   19   13   52 o   15.043   0.5292   2.2814   0.1589   2.2234   0.2171   2.3484   0.2333   14.840   0.7314   15.245   0.7651 -0.4045219 1.058499 
1 1 1   19   13   53 o   9.7110   0.8296   0.9381   0.1584   1.1870   0.2518   0.7750   0.2038   10.742   1.1721   8.6796   1.1743 2.062670 1.659177 
1 1 1   19   13   54 o   8.0064   1.1399   0.6916   0.1708   0.6524   0.2134   0.7615   0.2849   7.7629   1.4278   8.2500   1.7772 -0.4870582 2.279701 
1 1 1   19   13   55 o   13.001   0.7736   1.7779   0.1962   1.8715   0.2554   1.6433   0.3063   13.484   0.9471   12.518   1.2234 0.9669580 1.547141 
1 1 1   19   13   56 o   20.397   0.4279   4.1986   0.1741   3.8956   0.2363   4.5582   0.2575   19.598   0.6029   21.197   0.6073 -1.599129 0.8557574 
1 1 1   19   13   57 o   8.9139   0.8353   0.8445   0.1478   0.7136   0.2031   0.9919   0.2154   8.1508   1.2456   9.6770   1.1131 -1.526213 1.670532 
1 1 1   19   13   58 o   3.3053   1.0360  -0.0185   0.1362  -0.0353   0.1928  -0.0017   0.1925   3.2385   1.4479   3.3721   1.4821 -0.1335814 2.071984 
1 1 1   19   13   59 o   5.3757   1.1001   0.3489   0.1280   0.4186   0.1747   0.2682   0.1880   5.9556   1.4729   4.7958   1.6346 1.159799 2.200293 
1 1 1   19   13   60 o   13.035   0.4509   1.7394   0.1170   1.5925   0.1569   1.9238   0.1757   12.424   0.6313   13.647   0.6438 -1.222979 0.9017149 
1 1 1   19   13   61 o   2.9228   0.9068   0.0054   0.1042   0.0612   0.1429  -0.0578   0.1522   3.1579   1.3289   2.6877   1.2341 0.4702525 1.813544 
1 1 1   19   13   62 o   4.8975   0.8708   0.2964   0.0892   0.1879   0.1249   0.4093   0.1274   3.9035   1.3321   5.8916   1.1218 -1.988134 1.741532 
1 1 1   19   13   63 o   2.9500   0.8306   0.0591   0.0789   0.1392   0.1117  -0.0208   0.1115   3.4808   1.2530   2.4193   1.0907 1.061543 1.661246 
1 1 1   19   13   64 o   4.5673   0.7588   0.2443   0.0683   0.2860   0.1006   0.2086   0.0930   4.9492   1.0480   4.1854   1.0975 0.7637496 1.517521 
1 1 1   19   13   65 o   4.3816   0.6984   0.2230   0.0599   0.1941   0.0857   0.2506   0.0837   4.0608   1.0484   4.7023   0.9230 -0.6414995 1.396792 
1 1 1   19   13   66 o   4.2612   0.6560   0.2078   0.0544   0.1883   0.0778   0.2264   0.0761   4.0347   0.9738   4.4876   0.8794 -0.4528847 1.312079 
1 1 1   19   13   67 o   5.3311   0.4400   0.2960   0.0467   0.3214   0.0699   0.2754   0.0629   5.5330   0.6313   5.1291   0.6131 0.4039297 0.8800175 
1 1 1   19   13   68 o   6.7891   0.2398   0.4485   0.0303   0.5200   0.0555   0.4181   0.0362   7.1443   0.3884   6.4340   0.2815 0.7103190 0.4796878 
1 1 1   19   13   69 o   2.6416   0.6414   0.0713   0.0425   0.0407   0.0607   0.1007   0.0594   2.2926   0.9029   2.9906   0.9114 -0.6980336 1.282852 
1 1 1   19   13   70 o   2.8772   0.6768   0.0916   0.0456   0.1014   0.0583   0.0763   0.0729   3.0017   0.9006   2.7527   1.0105 0.2490289 1.353579 
1 1 1   19   14    0 o   46.078   1.7483   21.432   2.2647   21.432   2.2647   21.432   2.2647   46.078   2.4725   46.078   2.4725 0.000000 0.000000 
1 1 1   19   14    1 o  151.535   1.0274  229.739   3.1136  227.702   4.3727  231.835   4.4345  150.854   1.4493  152.216   1.4567 -1.362442 2.054829 
1 1 1   19   14    2 o   61.686   1.2089   38.065   1.4911   39.125   2.1344   37.055   2.0840   62.524   1.7068   60.847   1.7125 1.676975 2.417860 
1 1 1   19   14    3 o   70.130   1.1267   49.216   1.5800   50.472   2.2424   47.978   2.2266   71.018   1.5787   69.241   1.6079 1.777733 2.253386 
1 1 1   19   14    4 o   79.451   1.1051   63.253   1.7464   64.004   2.3579   62.340   2.5993   79.977   1.4741   78.925   1.6467 1.052353 2.210112 
1 1 1   19   14    5 o   83.084   1.2291   68.735   2.0290   66.164   2.6983   72.080   3.0780   81.309   1.6593   84.860   1.8136 -3.550835 2.458106 
1 1 1   19   14    6 o   60.123   1.2080   36.096   1.4501   33.302   2.0029   39.174   2.1021   57.683   1.7362   62.563   1.6800 -4.880352 2.415929 
1 1 1   19   14    7 o   68.271   1.1440   46.690   1.5586   45.935   2.2699   47.363   2.1439   67.747   1.6753   68.796   1.5582 -1.048729 2.287902 
1 1 1   19   14    8 o   15.380   3.4185   2.3136   1.2048   3.0598   1.6823   1.5281   1.7261   17.173   4.7441   13.588   4.9232 3.584989 6.836940 
1 1 1   19   14    9 o   96.892   0.9648   93.923   1.8694   93.320   2.6159   94.553   2.6725   96.575   1.3543   97.210   1.3746 -0.6349182 1.929691 
1 1 1   19   14   10 o  157.482   1.1022  248.016   3.4555  250.055   5.1501  246.346   4.6600  158.065   1.6291  156.899   1.4850 1.165665 2.204400 
1 1 1   19   14   11 o  137.544   1.0324  189.382   2.8377  191.082   3.9421  187.555   4.0880  138.186   1.4264  136.901   1.4930 1.285828 2.064876 
1 1 1   19   14   12 o  149.884   1.0216  224.708   3.0545  226.224   4.4907  223.402   4.1668  150.351   1.4934  149.417   1.3943 0.9335480 2.043157 
1 1 1   19   14   13 o   55.942   1.2482   31.319   1.3948   31.551   2.0266   31.110   1.9226   56.138   1.8051   55.747   1.7244 0.3909798 2.496378 
1 1 1   19   14   14 o  237.200   1.4012  563.236   6.6443  556.321   9.2380  570.647   9.5634  235.696   1.9597  238.704   2.0032 -3.007767 2.802370 
1 1 1   19   14   15 f  125.738   0.9964  158.213   2.5055  158.913   3.5687  157.533   3.5184  126.011   1.4160  125.464   1.4022 0.5476227 1.992776 
1 1 1   19   14   16 o   30.092   1.8481   9.1421   1.1046   10.029   1.5309   8.1789   1.5955   31.630   2.4200   28.553   2.7939 3.077166 3.696207 
1 1 1   19   14   17 o   91.289   0.9958   83.359   1.8047   83.009   2.4077   83.807   2.7264   91.075   1.3218   91.503   1.4898 -0.4272766 1.991673 
1 1 1   19   14   18 o   34.698   1.6510   12.077   1.1449   11.631   1.6270   12.514   1.6113   34.061   2.3883   35.334   2.2801 -1.272949 3.301943 
1 1 1   19   14   19 o   71.343   1.0764   51.058   1.5307   52.412   2.0969   49.514   2.2396   72.361   1.4489   70.325   1.5923 2.035797 2.152893 
1 1 1   19   14   20 o  112.801   0.8793  127.361   1.9818  126.745   2.8642  127.927   2.7451  112.537   1.2725  113.065   1.2139 -0.5276489 1.758690 
1 1 1   19   14   21 o   81.310   0.8306   66.135   1.3500   65.452   1.8738   66.872   1.9466   80.874   1.1585   81.745   1.1907 -0.8711853 1.661243 
1 1 1   19   14   22 o   51.620   1.0079   26.638   1.0395   25.881   1.4313   27.483   1.5121   50.846   1.4075   52.394   1.4430 -1.548012 2.015793 
1 1 1   19   14   23 o   31.123   1.4953   9.7616   0.9248   10.251   1.2590   9.1878   1.3629   31.981   1.9683   30.266   2.2515 1.714750 2.990537 
1 1 1   19   14   24 o   85.092   0.8226   72.487   1.3994   73.292   1.9585   71.648   2.0003   85.575   1.1443   84.608   1.1821 0.9672775 1.645223 
1 1 1   19   14   25 o   56.508   0.9358   31.985   1.0565   32.329   1.4650   31.611   1.5250   56.828   1.2890   56.189   1.3570 0.6384926 1.871625 
1 1 1   19   14   26 o   42.062   1.0692   17.669   0.8978   16.906   1.2246   18.556   1.3201   41.085   1.4904   43.040   1.5336 -1.955273 2.138494 
1 1 1   19   14   27 o   96.480   0.8285   93.250   1.5958   92.020   2.3201   94.354   2.1983   95.873   1.2100   97.088   1.1321 -1.214767 1.657044 
1 1 1   19   14   28 o   31.225   1.2710   9.8085   0.7903   10.191   1.0821   9.3707   1.1570   31.885   1.6969   30.566   1.8926 1.319813 2.541913 
1 1 1   19   14   29 o   39.112   1.0577   15.408   0.8231   16.535   1.1373   14.168   1.1927   40.626   1.3997   37.597   1.5862 3.029526 2.115433 
1 1 1   19   14   30 o   93.727   0.7977   88.000   1.4933   88.749   2.0632   87.177   2.1640   94.149   1.0957   93.305   1.1596 0.8444672 1.595406 
1 1 1   19   14   31 o   40.977   0.9579   16.846   0.7829   17.141   1.0743   16.512   1.1434   41.363   1.2987   40.591   1.4084 0.7719498 1.915750 
1 1 1   19   14   32 o   37.022   0.9982   13.688   0.7372   13.066   0.9999   14.428   1.0912   36.107   1.3847   37.938   1.4381 -1.831131 1.996376 
1 1 1   19   14   33 o   41.959   0.8669   17.642   0.7273   17.945   1.0268   17.338   1.0305   42.321   1.2131   41.597   1.2386 0.7236710 1.733727 
1 1 1   19   14   34 o   68.744   0.6577   47.330   0.9038   47.851   1.2652   46.787   1.2917   69.132   0.9150   68.356   0.9448 0.7758713 1.315304 
1 1 1   19   14   35 o   40.195   0.8911   16.211   0.7152   15.950   1.0364   16.448   0.9883   39.882   1.2994   40.507   1.2199 -0.6247063 1.782250 
1 1 1   19   14   36 o   53.307   0.6814   28.472   0.7172   28.517   0.9424   28.410   1.1055   53.364   0.8830   53.250   1.0380 0.1137695 1.362728 
1 1 1   19   14   37 o   9.3768   2.1808   0.7394   0.5019   0.2577   0.6677   1.3652   0.7610   7.3501   2.9587   11.404   3.2047 -4.053411 4.361649 
1 1 1   19   14   38 o   49.420   0.6562   24.497   0.6480   25.238   0.9064   23.721   0.9267   50.188   0.9030   48.652   0.9524 1.536964 1.312394 
1 1 1   19   14   39 o   49.111   0.6106   24.148   0.5977   23.922   0.8106   24.418   0.8848   48.863   0.8295   49.360   0.8963 -0.4965401 1.221206 
1 1 1   19   14   40 o   8.6608   2.0525   0.7299   0.4234   0.8727   0.5614   0.5414   0.6447   9.2002   2.8004   8.1215   3.0014 1.078699 4.104954 
1 1 1   19   14   41 o   45.960   0.6749   21.335   0.6063   20.478   0.9551   21.914   0.7846   45.165   1.0574   46.755   0.8391 -1.590446 1.349821 
1 1 1   19   14   42 o   17.822   1.0714   3.2760   0.3723   3.6091   0.4919   2.8294   0.5697   18.929   1.2994   16.716   1.7040 2.212450 2.142895 
1 1 1   19   14   43 o   43.935   0.5654   19.406   0.4773   19.516   0.5982   19.213   0.7917   44.126   0.6779   43.743   0.9050 0.3825874 1.130720 
1 1 1   19   14   44 o   20.115   0.9309   4.1723   0.3406   4.3023   0.4086   3.8756   0.6170   20.684   0.9876   19.546   1.5783 1.137751 1.861870 
1 1 1   19   14   45 o   21.181   0.7161   4.5188   0.2977   4.5202   0.3858   4.5167   0.4681   21.199   0.9099   21.162   1.1060 0.3721237E-01 1.432186 
1 1 1   19   14   46 o   7.0973   1.6684   0.4965   0.2901   0.6953   0.3888   0.2465   0.4359   8.0573   2.2989   6.1373   2.4185 1.920045 3.336785 
1 1 1   19   14   47 o   29.433   0.5091   8.7157   0.2990   8.8949   0.4120   8.5162   0.4346   29.758   0.6923   29.107   0.7466 0.6508732 1.018163 
1 1 1   19   14   48 o   27.197   0.5515   7.4332   0.2991   7.2671   0.4056   7.6310   0.4427   26.871   0.7548   27.524   0.8042 -0.6524754 1.102953 
1 1 1   19   14   49 f   7.9302   1.4146   0.6920   0.2248   0.6190   0.3314   0.7541   0.3058   7.5266   2.1148   8.3338   1.8794 -0.8072109 2.829219 
1 1 1   19   14   50 o   12.738   0.7637   1.6598   0.1933   1.7408   0.2632   1.5648   0.2848   13.092   1.0051   12.383   1.1501 0.7086639 1.527349 
1 1 1   19   14   51 o   4.2704   1.2745   0.0427   0.1869   0.0097   0.2707   0.0729   0.2584   4.1845   1.7973   4.3563   1.8074 -0.1718702 2.548935 
1 1 1   19   14   52 o   7.8310   1.1524   0.6601   0.1727   0.7307   0.2686   0.6104   0.2254   8.1653   1.7010   7.4967   1.5552 0.6685996 2.304776 
1 1 1   19   14   53 o   7.0000   1.1010   0.5312   0.1506   0.6829   0.2263   0.4106   0.2018   7.9188   1.4840   6.0813   1.6269 1.837423 2.202045 
1 1 1   19   14   54 o   12.108   0.5747   1.5182   0.1368   1.3567   0.2061   1.6456   0.1830   11.496   0.8963   12.719   0.7195 -1.223338 1.149341 
1 1 1   19   14   55 o   5.7971   1.2412   0.3743   0.1473   0.3578   0.1758   0.4133   0.2701   5.6248   1.5245   5.9694   1.9592 -0.3445506 2.482446 
1 1 1   19   14   56 f   6.6862   1.1670   0.5176   0.1565   0.4093   0.2129   0.6449   0.2308   5.8969   1.7074   7.4756   1.5914 -1.578680 2.334064 
1 1 1   19   14   57 f   3.5816   1.0969   0.0267   0.1448   0.0072   0.2011   0.0476   0.2086   3.4714   1.5204   3.6918   1.5814 -0.2204049 2.193736 
1 1 1   19   14   58 o   4.4220   1.1367   0.2120   0.1314   0.2546   0.1854   0.1689   0.1863   4.6979   1.6219   4.1460   1.5930 0.5518794 2.273413 
1 1 1   19   14   59 o   9.0404   0.6177   0.8596   0.1110   0.7375   0.1502   1.0064   0.1646   8.3218   0.9025   9.7591   0.8435 -1.437292 1.235322 
1 1 1   19   14   60 o   4.1492   0.9617   0.1891   0.1010   0.0674   0.1385   0.3274   0.1477   3.1655   1.3188   5.1330   1.4000 -1.967427 1.923368 
1 1 1   19   14   61 o   9.1828   0.4838   0.8930   0.0887   0.8296   0.1249   0.9574   0.1260   8.8372   0.7067   9.5283   0.6610 -0.6910706 0.9676528 
1 1 1   19   14   62 o   6.2236   0.6014   0.4229   0.0744   0.3677   0.1043   0.4799   0.1061   5.7774   0.9024   6.6697   0.7952 -0.8922863 1.202773 
1 1 1   19   14   63 o   3.8961   0.8082   0.1823   0.0671   0.1765   0.0948   0.1880   0.0949   3.8358   1.1477   3.9563   1.1383 -0.1205175 1.616469 
1 1 1   19   14   64 o   3.2319   0.7691   0.1109   0.0636   0.0427   0.0900   0.1787   0.0898   2.5911   1.0704   3.8727   1.1048 -1.281652 1.538256 
1 1 1   19   14   65 o   3.1771   0.7709   0.1129   0.0590   0.1206   0.0875   0.1065   0.0798   3.2586   1.1150   3.0956   1.0649 0.1629558 1.541790 
1 1 1   19   14   66 o   5.1052   0.5225   0.2786   0.0532   0.2813   0.0731   0.2754   0.0777   5.1448   0.7101   5.0655   0.7666 0.7931232E-01 1.044968 
1 1 1   19   14   67 o   3.4583   0.6653   0.1398   0.0505   0.0761   0.0745   0.1939   0.0686   2.7597   1.0201   4.1569   0.8545 -1.397254 1.330699 
1 1 1   19   14   68 o   2.3474   0.6718   0.0320   0.0495   0.0625   0.0745   0.0080   0.0661   2.6254   1.0079   2.0693   0.8884 0.5560293 1.343596 
1 1 1   19   14   69 o   2.6950   0.6479   0.0748   0.0414   0.0597   0.0540   0.0965   0.0646   2.4454   0.8726   2.9445   0.9578 -0.4990206 1.295726 
1 1 1   19   15    0 o  107.899   1.0482  116.530   3.1975  116.530   3.1975  116.530   3.1975  107.899   1.4823  107.899   1.4823 0.000000 0.000000 
1 1 1   19   15    1 o  107.558   0.9366  115.746   2.0146  114.305   2.8367  117.213   2.8617  106.882   1.3270  108.234   1.3220 -1.351608 1.873123 
1 1 1   19   15    2 o  135.186   0.9610  182.839   2.5981  184.932   3.7028  180.808   3.6465  135.948   1.3618  134.424   1.3564 1.524078 1.922048 
1 1 1   19   15    3 o  138.771   0.9878  192.803   2.7392  195.699   3.8152  189.721   3.9353  139.849   1.3640  137.693   1.4290 2.156586 1.975517 
1 1 1   19   15    4 o   78.284   0.9887   61.305   1.5476   60.597   2.1576   62.056   2.2210   77.819   1.3863   78.749   1.4102 -0.9304428 1.977490 
1 1 1   19   15    5 o   92.103   0.9895   84.840   1.8196   85.660   2.6589   84.118   2.4954   92.520   1.4370   91.687   1.3608 0.8331451 1.979067 
1 1 1   19   15    6 o   37.430   1.5810   14.011   1.1821   13.070   1.6387   15.033   1.7069   36.119   2.2684   38.740   2.2030 -2.620777 3.162088 
1 1 1   19   15    7 o   60.395   1.1230   36.501   1.3564   35.952   1.9023   37.068   1.9345   59.933   1.5870   60.856   1.5894 -0.9236374 2.246062 
1 1 1   19   15    8 o   91.197   1.0482   83.238   1.9035   83.222   2.8266   83.252   2.5749   91.186   1.5499   91.209   1.4115 -0.2310944E-01 2.096342 
1 1 1   19   15    9 o   58.447   1.1218   34.204   1.3109   35.206   1.8506   33.196   1.8571   59.308   1.5602   57.587   1.6124 1.720196 2.243682 
1 1 1   19   15   10 o   77.662   1.0028   60.573   1.5517   63.660   2.1401   57.151   2.2532   79.759   1.3416   75.565   1.4909 4.193970 2.005692 
1 1 1   19   15   11 o  115.269   0.9931  133.126   2.2768  131.494   3.3927  134.464   3.0710  114.620   1.4800  115.917   1.3246 -1.297401 1.986215 
1 1 1   19   15   12 o   98.641   0.8845   97.196   1.7429   94.021   2.3960  100.765   2.5399   96.933   1.2359  100.348   1.2656 -3.414558 1.768941 
1 1 1   19   15   13 o   95.753   0.9200   91.755   1.7617   91.176   2.4926   92.332   2.4903   95.451   1.3057   96.055   1.2963 -0.6033325 1.839912 
1 1 1   19   15   14 o  152.751   0.9757  233.329   2.9759  230.248   4.0813  236.826   4.3484  151.679   1.3454  153.824   1.4134 -2.145035 1.951365 
1 1 1   19   15   15 o   26.934   1.9140   7.3771   1.0154   8.6257   1.4133   6.0450   1.4599   29.331   2.4093   24.537   2.9748 4.793741 3.828068 
1 1 1   19   15   16 o   89.730   0.9003   80.567   1.6156   81.338   2.3008   79.818   2.2691   90.153   1.2761   89.307   1.2704 0.8459015 1.800639 
1 1 1   19   15   17 o  154.710   1.0467  239.434   3.2162  238.116   4.2964  241.114   4.8505  154.236   1.3928  155.185   1.5628 -0.9486237 2.093401 
1 1 1   19   15   18 o   59.855   1.0325   36.028   1.2303   38.427   1.7005   33.392   1.7821   61.959   1.3723   57.750   1.5429 4.209064 2.064910 
1 1 1   19   15   19 o   78.411   0.9232   61.553   1.4472   62.018   2.0248   61.067   2.0692   78.715   1.2862   78.107   1.3246 0.6080551 1.846314 
1 1 1   19   15   20 o   41.690   1.3651   17.431   1.1374   16.972   1.6254   17.872   1.5921   41.149   1.9750   42.231   1.8850 -1.081696 2.730173 
1 1 1   19   15   21 o   43.610   1.2759   19.054   1.1104   20.769   1.5891   17.417   1.5523   45.530   1.7451   41.689   1.8617 3.840561 2.551747 
1 1 1   19   15   22 o   23.153   2.1375   5.3965   0.9889   5.6350   1.3952   5.1557   1.4019   23.671   2.9471   22.635   3.0967 1.035889 4.274909 
1 1 1   19   15   23 o   72.271   0.8855   52.310   1.2777   51.887   1.8583   52.688   1.7596   71.991   1.2906   72.550   1.2127 -0.5584259 1.770973 
1 1 1   19   15   24 o   20.342   2.0038   4.1364   0.8080   3.4236   1.0995   4.9737   1.1916   18.442   2.9808   22.243   2.6786 -3.800224 4.007512 
1 1 1   19   15   25 o   58.609   0.9438   34.469   1.1039   35.858   1.5320   32.970   1.5921   59.842   1.2800   57.375   1.3874 2.466885 1.887696 
1 1 1   19   15   26 o   44.577   1.0191   19.868   0.9069   19.301   1.2391   20.522   1.3308   43.895   1.4115   45.259   1.4702 -1.363823 2.038110 
1 1 1   19   15   27 o   76.778   0.8035   59.023   1.2337   58.370   1.7472   59.672   1.7424   76.354   1.1441   77.202   1.1285 -0.8481674 1.607007 
1 1 1   19   15   28 o   28.035   1.3844   7.9703   0.7684   8.8389   1.0567   6.9957   1.1194   29.682   1.7800   26.388   2.1209 3.293579 2.768858 
1 1 1   19   15   29 o   23.191   1.4831   5.5088   0.6736   6.5486   0.9315   4.3693   0.9751   25.543   1.8233   20.840   2.3396 4.703432 2.966169 
1 1 1   19   15   30 o   56.284   0.7712   31.718   0.8659   31.642   1.1820   31.806   1.2721   56.214   1.0514   56.354   1.1286 -0.1400452 1.542441 
1 1 1   19   15   31 o   30.307   1.1373   9.2496   0.6869   9.8758   0.9551   8.5786   0.9885   31.379   1.5218   29.236   1.6906 2.143583 2.274664 
1 1 1   19   15   32 o   42.282   0.8261   17.867   0.6967   17.323   0.9453   18.515   1.0309   41.581   1.1367   42.983   1.1991 -1.402248 1.652296 
1 1 1   19   15   33 o   59.620   0.8166   35.715   0.9562   35.127   1.4947   36.122   1.2441   59.191   1.2626   60.049   1.0359 -0.8582420 1.633125 
1 1 1   19   15   34 o   38.021   0.8112   14.490   0.6155   14.506   0.8436   14.472   0.9000   38.046   1.1087   37.995   1.1844 0.5098343E-01 1.622370 
1 1 1   19   15   35 o   28.919   0.9549   8.4196   0.5490   8.6656   0.7435   8.1246   0.8142   29.392   1.2648   28.447   1.4310 0.9446850 1.909873 
1 1 1   19   15   36 o   67.819   0.6027   45.965   0.8150   44.797   1.1044   47.361   1.2077   66.879   0.8257   68.759   0.8782 -1.880089 1.205393 
1 1 1   19   15   37 o   28.209   0.8743   7.9226   0.4868   7.5963   0.6335   8.3932   0.7608   27.513   1.1514   28.904   1.3161 -1.391590 1.748636 
1 1 1   19   15   38 o   32.846   0.7181   10.832   0.4681   10.911   0.6261   10.733   0.7051   32.988   0.9489   32.705   1.0779 0.2822571 1.436116 
1 1 1   19   15   39 o   14.603   1.3833   2.1867   0.3974   2.3554   0.5300   1.9703   0.6004   15.273   1.7351   13.933   2.1548 1.340517 2.766565 
1 1 1   19   15   40 o   22.117   0.8907   4.9121   0.3923   4.8206   0.5286   5.0244   0.5853   21.894   1.2071   22.341   1.3100 -0.4467239 1.781371 
1 1 1   19   15   41 o   38.404   0.5631   14.826   0.4298   15.115   0.5801   14.474   0.6401   38.827   0.7470   37.982   0.8427 0.8449211 1.126117 
1 1 1   19   15   42 o   8.7391   1.7697   0.8126   0.3217   0.8468   0.4140   0.7605   0.5110   8.9105   2.3060   8.5677   2.6850 0.3428049 3.539317 
1 1 1   19   15   43 o   8.3299   1.7698   0.7075   0.3095   0.6336   0.3879   0.8371   0.5135   7.7719   2.3203   8.8879   2.6731 -1.115989 3.539634 
1 1 1   19   15   44 o   7.4427   1.5757   0.5836   0.2796   0.8680   0.3632   0.1697   0.4382   9.0046   2.0604   5.8808   2.3847 3.123887 3.151475 
1 1 1   19   15   45 o   9.6130   1.4154   0.9706   0.2577   0.9095   0.3272   1.0704   0.4180   9.2559   1.8328   9.9700   2.1574 -0.7141247 2.830834 
1 1 1   19   15   46 o   36.141   0.4109   13.106   0.2927   13.111   0.3829   13.099   0.4541   36.160   0.5295   36.123   0.6285 0.3673935E-01 0.8218227 
1 1 1   19   15   47 f   27.037   0.4417   7.3974   0.2346   7.6517   0.3074   7.0428   0.3630   27.610   0.5567   26.463   0.6859 1.147005 0.8833770 
1 1 1   19   15   48 o   8.4313   1.3527   0.7739   0.2213   0.7729   0.2923   0.7751   0.3388   8.4583   1.7835   8.4043   2.0343 0.5402184E-01 2.705440 
1 1 1   19   15   49 o   3.8689   1.2372  -0.1364   0.2063  -0.0084   0.2533  -0.3882   0.3553   4.0025   1.7292   3.7353   1.7698 0.2671549 2.474365 
1 1 1   19   15   50 o   4.6496   1.3407   0.0710   0.2049  -0.0893   0.2829   0.2480   0.2973   3.9282   1.7553   5.3711   2.0271 -1.442874 2.681454 
1 1 1   19   15   51 f   7.5688   1.0972   0.6225   0.1602   0.6149   0.2199   0.6310   0.2339   7.5331   1.5128   7.6045   1.5896 -0.7139730E-01 2.194357 
1 1 1   19   15   52 o   6.9596   1.1270   0.5158   0.1614   0.7730   0.2421   0.3103   0.2164   8.5492   1.4160   5.3699   1.7538 3.179218 2.254077 
1 1 1   19   15   53 o   3.2307   1.0402  -0.0994   0.1481  -0.1281   0.2199  -0.0755   0.2002   3.2291   1.4830   3.2324   1.4591 -0.3232241E-02 2.080450 
1 1 1   19   15   54 f   10.714   0.5971   1.1897   0.1268   1.1019   0.1875   1.2637   0.1722   10.323   0.9083   11.105   0.7752 -0.7818670 1.194146 
1 1 1   19   15   55 o   4.4561   1.1520   0.2023   0.1334   0.2055   0.1774   0.1983   0.2022   4.4355   1.5812   4.4767   1.6757 -0.4118776E-01 2.303948 
1 1 1   19   15   56 o   10.090   0.3860   0.9563   0.0622   0.9081   0.0688   1.1728   0.1457   9.4933   0.3623   10.687   0.6817 -1.193906 0.7719554 
1 1 1   19   15   57 o   4.3037   1.0965   0.1919   0.1273   0.2899   0.1752   0.0824   0.1852   4.9435   1.5754   3.6638   1.5256 1.279752 2.192989 
1 1 1   19   15   58 o   6.3718   0.9047   0.4687   0.1131   0.5304   0.1587   0.4052   0.1612   6.9234   1.1464   5.8203   1.4000 1.103078 1.809432 
1 1 1   19   15   59 o   7.8469   0.6180   0.6639   0.0968   0.7099   0.1384   0.6197   0.1356   8.1278   0.8512   7.5660   0.8960 0.5617700 1.235923 
1 1 1   19   15   60 o   3.6480   0.9415   0.1530   0.0906   0.1098   0.1261   0.1992   0.1304   3.3013   1.3008   3.9947   1.3614 -0.6934242 1.882921 
1 1 1   19   15   61 o   4.1139   0.8791   0.2067   0.0794   0.2522   0.1151   0.1651   0.1098   4.5216   1.2371   3.7063   1.2493 0.8153362 1.758164 
1 1 1   19   15   62 o   4.7492   0.7768   0.2673   0.0725   0.2471   0.1014   0.2884   0.1035   4.5463   1.1211   4.9521   1.0755 -0.4058132 1.553590 
1 1 1   19   15   63 o   7.9027   0.3712   0.6405   0.0584   0.5753   0.0787   0.7208   0.0873   7.4565   0.5274   8.3489   0.5226 -0.8924303 0.7424882 
1 1 1   19   15   64 o   2.3022   0.7203  -0.0054   0.0655   0.0011   0.0899  -0.0129   0.0956   2.3114   1.0145   2.2930   1.0227 0.1838923E-01 1.440529 
1 1 1   19   15   65 o   3.0936   0.7427   0.1052   0.0556   0.1329   0.0796   0.0788   0.0777   3.3820   1.0596   2.8052   1.0411 0.5768497 1.485492 
1 1 1   19   15   66 o   3.7848   0.6551   0.1654   0.0494   0.1433   0.0719   0.1851   0.0680   3.5168   0.9843   4.0527   0.8647 -0.5359681 1.310144 
1 1 1   19   15   67 o   4.3029   0.4785   0.1989   0.0400   0.1858   0.0585   0.2104   0.0548   4.1218   0.7361   4.4841   0.6115 -0.3623033 0.9569901 
1 1 1   19   15   68 o   1.7529   0.5590  -0.0236   0.0417  -0.0051   0.0604  -0.0404   0.0576   1.8920   0.8308   1.6138   0.7479 0.2781454 1.117909 
1 1 1   19   16    0 o   21.992   2.5881   5.1719   1.4926   5.1719   1.4926   5.1719   1.4926   21.992   3.6601   21.992   3.6601 0.000000 0.000000 
1 1 1   19   16    1 o   93.802   1.0527   88.150   1.9723   86.183   2.8437   89.973   2.7377   92.790   1.5323   94.814   1.4438 -2.023865 2.105355 
1 1 1   19   16    2 o   99.464   0.9018   98.997   1.7939   98.792   2.5261   99.205   2.5479   99.361   1.2712   99.568   1.2795 -0.2073669 1.803604 
1 1 1   19   16    3 f   42.481   1.4273   18.046   1.2058   17.795   1.6157   18.362   1.8114   42.151   1.9165   42.811   2.1156 -0.6598206 2.854645 
1 1 1   19   16    4 o  107.438   0.8899  115.508   1.9121  117.031   2.7072  113.992   2.7011  108.146   1.2517  106.731   1.2654 1.414574 1.779837 
1 1 1   19   16    5 f   80.694   0.9632   65.211   1.5520   64.329   2.2513   66.009   2.1426   80.172   1.4040   81.216   1.3191 -1.044014 1.926464 
1 1 1   19   16    6 o   19.787   2.8481   4.0882   1.0884   3.9944   1.5703   4.1749   1.5100   19.543   4.1436   20.031   3.9088 -0.4871883 5.696286 
1 1 1   19   16    7 o   55.740   1.0916   31.106   1.2167   31.450   1.7124   30.755   1.7290   56.052   1.5275   55.428   1.5597 0.6241379 2.183129 
1 1 1   19   16    8 o  131.144   0.9928  172.118   2.6001  171.791   3.5788  172.484   3.7839  131.015   1.3658  131.273   1.4412 -0.2576904 1.985577 
1 1 1   19   16    9 o   33.381   1.6202   11.127   1.0796   10.319   1.4774   12.053   1.5815   32.085   2.3023   34.677   2.2803 -2.592194 3.240423 
1 1 1   19   16   10 o  149.064   0.9447  222.361   2.8163  220.741   3.9543  224.029   4.0119  148.513   1.3313  149.614   1.3407 -1.100967 1.889430 
1 1 1   19   16   11 o   86.728   0.9054   75.180   1.5645   74.230   2.1153   76.326   2.3244   86.127   1.2280   87.329   1.3308 -1.202148 1.810836 
1 1 1   19   16   12 o   64.384   0.9461   41.496   1.2180   42.127   1.7161   40.855   1.7290   64.878   1.3226   63.890   1.3531 0.9880257 1.892113 
1 1 1   19   16   13 o   43.251   1.2148   18.781   1.0478   20.236   1.4731   17.290   1.4908   44.954   1.6384   41.547   1.7941 3.407322 2.429625 
1 1 1   19   16   14 o   90.754   0.8398   82.373   1.5236   80.906   2.1145   83.957   2.1973   89.915   1.1758   91.593   1.1995 -1.678123 1.679672 
1 1 1   19   16   15 o   44.082   1.1669   19.455   1.0280   19.305   1.4238   19.618   1.4858   43.906   1.6214   44.258   1.6785 -0.3518562 2.333750 
1 1 1   19   16   16 o   76.224   0.9139   58.118   1.3927   56.472   1.9399   59.869   2.0006   75.111   1.2914   77.338   1.2934 -2.226234 1.827742 
1 1 1   19   16   17 o   16.864   2.9312   2.8397   0.9870   1.9980   1.2804   4.0721   1.5493   14.004   4.2227   19.724   4.0664 -5.719808 5.862317 
1 1 1   19   16   18 o  109.186   0.8758  119.330   1.9126  119.699   2.7114  118.964   2.6982  109.354   1.2397  109.018   1.2375 0.3364105 1.751655 
1 1 1   19   16   19 o   38.940   1.5305   15.132   1.1681   15.595   1.8587   14.829   1.5017   39.419   2.3576   38.460   1.9523 0.9586182 3.060985 
1 1 1   19   16   20 o   45.197   1.2555   20.483   1.1334   20.695   1.5666   20.252   1.6416   45.444   1.7237   44.950   1.8260 0.4945831 2.511073 
1 1 1   19   16   21 o   37.454   1.3736   13.979   1.0255   12.638   1.3917   15.573   1.5170   35.500   1.9602   39.408   1.9248 -3.908646 2.747198 
1 1 1   19   16   22 o   12.616   2.9889   1.4507   0.9301   2.1571   1.2882   0.6814   1.3444   14.445   4.2054   10.787   4.2484 3.658960 5.977846 
1 1 1   19   16   23 o   70.956   0.9358   50.394   1.3275   48.400   1.8558   52.485   1.8997   69.518   1.3348   72.394   1.3121 -2.876343 1.871662 
1 1 1   19   16   24 o   44.783   1.1634   20.063   1.0403   21.786   1.5059   18.491   1.4387   46.620   1.6151   42.946   1.6751 3.673820 2.326892 
1 1 1   19   16   25 o   90.337   0.8320   81.621   1.5015   83.676   2.1855   79.784   2.0665   91.410   1.1954   89.263   1.1575 2.147148 1.664000 
1 1 1   19   16   26 o   37.556   1.1579   14.148   0.8692   14.756   1.2315   13.545   1.2269   38.361   1.6052   36.750   1.6693 1.611526 2.315822 
1 1 1   19   16   27 o   24.904   1.4152   6.2295   0.7046   6.2028   0.9824   6.2577   1.0112   24.850   1.9766   24.958   2.0259 -0.1071472 2.830404 
1 1 1   19   16   28 o   15.249   2.2171   2.5294   0.6626   3.4179   0.9018   1.4874   0.9766   18.421   2.4478   12.076   3.6972 6.345459 4.434103 
1 1 1   19   16   29 o   40.174   0.8992   16.146   0.7201   15.850   0.9759   16.501   1.0671   39.773   1.2269   40.575   1.3149 -0.8026161 1.798393 
1 1 1   19   16   30 o   51.811   0.7658   26.956   0.7913   28.058   1.0942   25.748   1.1458   52.928   1.0336   50.695   1.1301 2.233913 1.531518 
1 1 1   19   16   31 o   73.627   0.6663   54.300   0.9803   54.610   1.3613   53.966   1.4129   73.847   0.9217   73.406   0.9624 0.4411392 1.332540 
1 1 1   19   16   32 o   17.732   1.5408   3.1699   0.5434   3.1653   0.7310   3.1757   0.8125   17.725   2.0620   17.739   2.2901 -0.1389694E-01 3.081590 
1 1 1   19   16   33 o   98.818   0.6532   97.821   1.2908   98.727   1.8182   96.901   1.8328   99.281   0.9157   98.356   0.9317 0.9253464 1.306378 
1 1 1   19   16   34 o   25.953   1.0332   6.7590   0.5358   6.3592   0.7443   7.1888   0.7718   25.156   1.4795   26.750   1.4427 -1.593754 2.066449 
1 1 1   19   16   35 o   17.640   1.3503   3.1436   0.4749   3.1757   0.6484   3.1065   0.6974   17.744   1.8272   17.536   1.9886 0.2081699 2.700570 
1 1 1   19   16   36 o   70.360   0.5597   49.586   0.7866   49.421   1.0853   49.769   1.1418   70.239   0.7726   70.481   0.8100 -0.2412186 1.119339 
1 1 1   19   16   37 o   19.156   1.1203   3.7378   0.4236   4.0130   0.5692   3.3964   0.6342   19.969   1.4253   18.344   1.7287 1.625380 2.240527 
1 1 1   19   16   38 o   14.433   1.3442   2.1212   0.3833   2.1863   0.5089   2.0360   0.5827   14.706   1.7303   14.160   2.0577 0.5460024 2.688483 
1 1 1   19   16   39 o   28.718   0.6833   8.3363   0.3875   8.6677   0.5150   7.9036   0.5883   29.391   0.8761   28.045   1.0488 1.346045 1.366595 
1 1 1   19   16   40 o   7.4449   1.9543   0.4469   0.3994   0.1490   0.6261   0.6514   0.5186   6.7728   2.8118   8.1169   2.7149 -1.344131 3.908614 
1 1 1   19   16   41 o   21.308   0.7686   4.5994   0.3239   4.7858   0.4326   4.3615   0.4887   21.814   0.9916   20.801   1.1746 1.013147 1.537251 
1 1 1   19   16   42 o   5.6696   1.6237   0.1592   0.2828   0.1778   0.3678   0.1325   0.4421   5.5538   2.2112   5.7854   2.3784 -0.2316246 3.247485 
1 1 1   19   16   43 o   9.3226   1.5174   1.0796   0.2788   1.3520   0.3314   0.4203   0.5157   11.533   1.4368   7.1121   2.6732 4.421026 3.034892 
1 1 1   19   16   44 o   14.986   0.8547   2.1939   0.2486   1.9618   0.3099   2.6131   0.4165   13.929   1.1124   16.043   1.2980 -2.114536 1.709491 
1 1 1   19   16   45 o   4.6706   1.3889   0.0177   0.2303   0.1786   0.2998  -0.2140   0.3598   5.1405   2.0111   4.2007   1.9161 0.9397683 2.777800 
1 1 1   19   16   46 o   21.507   0.5336   4.7253   0.2233   4.9788   0.2892   4.3509   0.3515   22.252   0.6498   20.763   0.8465 1.489895 1.067145 
1 1 1   19   16   47 o   10.905   0.9577   1.2336   0.2027   1.2790   0.2605   1.1639   0.3229   11.199   1.1629   10.610   1.5218 0.5886660 1.915319 
1 1 1   19   16   48 o   17.694   0.5544   3.1803   0.1920   3.2477   0.2486   3.0809   0.3021   17.948   0.6925   17.441   0.8660 0.5071354 1.108876 
1 1 1   19   16   49 o   5.2751   1.2321   0.2671   0.1718   0.4546   0.2233  -0.0051   0.2690   6.4423   1.7058   4.1080   1.7785 2.334279 2.464286 
1 1 1   19   16   50 o   18.110   0.4888   3.3381   0.1721   3.4109   0.2206   3.2245   0.2753   18.389   0.5997   17.830   0.7721 0.5595245 0.9776306 
1 1 1   19   16   51 o   5.0443   1.3978   0.1876   0.2109   0.3276   0.3045   0.0585   0.2925   5.6661   2.0664   4.4225   1.8828 1.243621 2.795535 
1 1 1   19   16   52 o   3.9339   1.2277  -0.0149   0.1773   0.0089   0.3126  -0.0261   0.2152   4.3289   1.8957   3.5389   1.5606 0.7900004 2.455467 
1 1 1   19   16   53 o   14.725   0.4206   2.1967   0.1236   2.1419   0.1679   2.2613   0.1825   14.531   0.5777   14.918   0.6115 -0.3870115 0.8412612 
1 1 1   19   16   54 o   13.258   0.4249   1.7840   0.1124   1.7095   0.1525   1.8726   0.1662   12.961   0.5883   13.555   0.6131 -0.5941849 0.8497204 
1 1 1   19   16   55 o   4.8176   1.0643   0.2648   0.1140   0.3110   0.1681   0.2254   0.1551   5.1560   1.5250   4.4791   1.4849 0.6768508 2.128522 
1 1 1   19   16   56 o   8.1482   0.6331   0.6984   0.1028   0.6813   0.1391   0.7191   0.1526   8.0527   0.8638   8.2438   0.9257 -0.1911354 1.266124 
1 1 1   19   16   57 o   3.8829   0.8276   0.1468   0.0804   0.0208   0.1089   0.2980   0.1193   2.6885   1.1469   5.0773   1.1933 -2.388775 1.655106 
1 1 1   19   16   58 o   3.9505   1.0039   0.1820   0.1026   0.1382   0.1450   0.2259   0.1452   3.6270   1.4029   4.2741   1.4363 -0.6471112 2.007775 
1 1 1   19   16   59 o   2.4669   0.8071  -0.0721   0.0956  -0.0033   0.1368  -0.1377   0.1336   2.7304   1.2202   2.2035   1.0568 0.5269701 1.614225 
1 1 1   19   16   60 o   4.1879   0.8746   0.2167   0.0839   0.3004   0.1160   0.1248   0.1214   4.9841   1.1802   3.3917   1.2910 1.592475 1.749174 
1 1 1   19   16   61 o   9.8491   0.3218   0.9601   0.0610   0.8757   0.0751   1.1228   0.1043   9.2634   0.4055   10.435   0.4998 -1.171494 0.6436289 
1 1 1   19   16   62 o   5.8305   0.5639   0.3663   0.0656   0.3369   0.0911   0.3981   0.0946   5.5769   0.8167   6.0841   0.7778 -0.5071492 1.127828 
1 1 1   19   16   63 o   4.7474   0.6350   0.2522   0.0585   0.1894   0.0809   0.3209   0.0847   4.0311   1.0060   5.4637   0.7752 -1.432642 1.270045 
1 1 1   19   16   64 o   2.9901   0.7351   0.0975   0.0539   0.0920   0.0747   0.1034   0.0779   2.9227   1.0273   3.0575   1.0517 -0.1347685 1.470176 
1 1 1   19   16   65 o   2.4479   0.6946   0.0437   0.0519   0.0349   0.0737   0.0524   0.0732   2.3745   0.9728   2.5212   0.9919 -0.1466849 1.389262 
1 1 1   19   16   66 o   2.5680   0.6031   0.0471   0.0454  -0.0460   0.0654   0.1340   0.0632   1.7104   0.7945   3.4256   0.9076 -1.715176 1.206238 
1 1 1   19   16   67 o   2.5342   0.6332   0.0649   0.0401   0.0749   0.0583   0.0560   0.0553   2.6581   0.9105   2.4104   0.8801 0.2477541 1.266321 
1 1 1   19   17    0 o   47.943   1.1476   23.079   1.5523   23.079   1.5523   23.079   1.5523   47.943   1.6229   47.943   1.6229 0.000000 0.000000 
1 1 1   19   17    1 o   96.122   0.8595   92.423   1.6520   94.506   2.3649   90.437   2.3085   97.180   1.2168   95.065   1.2142 2.114983 1.718950 
1 1 1   19   17    2 o   28.892   1.8268   8.4483   1.0448   9.0459   1.4134   7.7285   1.5512   30.036   2.3528   27.748   2.7952 2.288332 3.653589 
1 1 1   19   17    3 o   61.712   0.9900   38.121   1.2200   41.030   1.7410   35.315   1.7100   64.026   1.3596   59.397   1.4395 4.629547 1.980073 
1 1 1   19   17    4 o   53.250   1.0743   28.363   1.1429   27.906   1.5737   28.873   1.6624   52.798   1.4903   53.702   1.5478 -0.9040108 2.148688 
1 1 1   19   17    5 f   48.605   1.1985   23.607   1.1638   24.845   1.6936   22.501   1.6019   49.809   1.7001   47.401   1.6897 2.407406 2.396961 
1 1 1   19   17    6 o   45.042   1.1798   20.350   1.0609   21.457   1.4881   19.206   1.5129   46.292   1.6073   43.791   1.7274 2.500294 2.359549 
1 1 1   19   17    7 o   78.110   0.8807   61.075   1.3755   61.938   1.9325   60.188   1.9584   78.670   1.2282   77.549   1.2627 1.120926 1.761485 
1 1 1   19   17    8 o   76.560   0.8776   58.590   1.3427   56.908   1.8543   60.444   1.9467   75.407   1.2296   77.713   1.2525 -2.306007 1.755164 
1 1 1   19   17    9 o   58.961   1.0015   34.776   1.1768   34.495   1.5952   35.111   1.7431   58.703   1.3587   59.220   1.4717 -0.5170746 2.002964 
1 1 1   19   17   10 o   36.617   1.3241   13.442   0.9690   13.655   1.3513   13.216   1.3902   36.918   1.8302   36.316   1.9140 0.6020012 2.648170 
1 1 1   19   17   11 o   96.546   1.1394   94.730   2.0859   88.895   3.5113   97.912   2.5931   94.190   1.8639   98.901   1.3109 -4.711899 2.278767 
1 1 1   19   17   12 o   65.880   0.9452   43.454   1.2450   43.140   1.7768   43.757   1.7451   65.645   1.3534   66.115   1.3198 -0.4695816 1.890336 
1 1 1   19   17   13 o   60.657   1.0250   36.835   1.2434   36.317   1.7479   37.367   1.7692   60.224   1.4512   61.089   1.4481 -0.8645554 2.050084 
1 1 1   19   17   14 o   55.161   1.0904   30.413   1.2018   32.063   1.7447   28.924   1.6577   56.582   1.5417   53.741   1.5423 2.840996 2.180762 
1 1 1   19   17   15 o   33.800   1.4622   11.434   0.9868   11.098   1.3491   11.821   1.4470   33.268   2.0277   34.331   2.1073 -1.063168 2.924433 
1 1 1   19   17   16 o   57.491   1.0912   33.110   1.2411   33.130   1.6396   33.082   1.8994   57.519   1.4253   57.463   1.6527 0.5592346E-01 2.182413 
1 1 1   19   17   17 o   60.668   1.0745   37.022   1.2769   37.661   1.6546   36.082   2.0078   61.328   1.3489   60.008   1.6729 1.319893 2.149040 
1 1 1   19   17   18 f   42.042   1.2090   17.778   1.0124   18.619   1.3913   16.833   1.4758   43.107   1.6138   40.977   1.8008 2.129837 2.418053 
1 1 1   19   17   19 o   67.652   0.8919   45.630   1.1989   44.203   1.5957   47.480   1.8168   66.447   1.2007   68.858   1.3193 -2.410378 1.783879 
1 1 1   19   17   20 o   34.280   1.2239   11.786   0.8366   11.846   1.1416   11.716   1.2295   34.378   1.6604   34.181   1.7985 0.1969452 2.447774 
1 1 1   19   17   21 o   59.749   0.8338   35.750   0.9959   35.945   1.3905   35.545   1.4271   59.918   1.1603   59.581   1.1976 0.3370895 1.667541 
1 1 1   19   17   22 o   37.197   1.0913   13.855   0.8106   13.641   1.1110   14.098   1.1851   36.894   1.5057   37.501   1.5801 -0.6076469 2.182662 
1 1 1   19   17   23 o   23.556   1.6581   5.5854   0.7805   5.7599   1.0939   5.4044   1.1140   23.935   2.2851   23.178   2.4031 0.7569828 3.316148 
1 1 1   19   17   24 o   22.769   1.6815   5.2280   0.7641   5.4848   1.0652   4.9557   1.0966   23.352   2.2808   22.186   2.4713 1.165976 3.362910 
1 1 1   19   17   25 o   91.482   0.7708   83.784   1.4101   82.556   1.9731   85.065   2.0160   90.798   1.0865   92.166   1.0937 -1.368576 1.541653 
1 1 1   19   17   26 f   59.820   0.7705   35.882   0.9191   36.469   1.2581   35.211   1.3459   60.349   1.0423   59.291   1.1350 1.057587 1.541007 
1 1 1   19   17   27 o   83.648   0.8059   69.974   1.3258   69.439   1.7219   70.752   2.0778   83.269   1.0339   84.026   1.2364 -0.7570496 1.611742 
1 1 1   19   17   28 o   32.171   1.1248   10.390   0.7234   10.019   1.0197   10.767   1.0265   31.590   1.6139   32.751   1.5671 -1.161877 2.249560 
1 1 1   19   17   29 o   19.515   1.6964   3.8461   0.6587   3.3535   0.9179   4.3692   0.9459   18.217   2.5194   20.814   2.2723 -2.596783 3.392764 
1 1 1   19   17   30 o   24.690   1.2147   6.1948   0.5905   6.5837   0.7851   5.6880   0.8962   25.606   1.5330   23.775   1.8847 1.830757 2.429460 
1 1 1   19   17   31 o   32.386   0.8918   10.509   0.5757   10.380   0.7804   10.664   0.8527   32.171   1.2128   32.601   1.3077 -0.4303322 1.783564 
1 1 1   19   17   32 o   30.325   0.8959   9.2627   0.5402   9.5840   0.7332   8.8811   0.7989   30.909   1.1860   29.741   1.3431 1.168308 1.791763 
1 1 1   19   17   33 o   75.933   0.5915   57.765   0.8980   57.890   1.2543   57.635   1.2861   76.018   0.8250   75.847   0.8478 0.1713486 1.182973 
1 1 1   19   17   34 o   25.096   0.9354   6.2671   0.4669   5.7524   0.6212   6.9352   0.7077   23.926   1.2982   26.266   1.3471 -2.340101 1.870856 
1 1 1   19   17   35 o   21.735   1.0138   4.7105   0.4386   4.2788   0.5875   5.2543   0.6593   20.620   1.4245   22.849   1.4428 -2.228121 2.027517 
1 1 1   19   17   36 f   43.946   0.5817   19.376   0.5095   19.573   0.6937   19.145   0.7506   44.193   0.7849   43.699   0.8589 0.4944916 1.163462 
1 1 1   19   17   37 o   15.813   1.1933   2.5161   0.3746   2.4163   0.4963   2.6482   0.5711   15.460   1.6050   16.166   1.7663 -0.7063961 2.386615 
1 1 1   19   17   38 o   14.123   1.3430   2.0855   0.3654   2.2891   0.4733   1.7850   0.5750   15.039   1.5735   13.207   2.1769 1.831280 2.686049 
1 1 1   19   17   39 o   14.848   1.3482   2.2572   0.3925   2.2059   0.6149   2.2925   0.5099   14.675   2.0951   15.022   1.6973 -0.3465538 2.696387 
1 1 1   19   17   40 o   21.560   0.7473   4.7182   0.3180   4.9386   0.4233   4.4325   0.4819   22.157   0.9553   20.963   1.1494 1.193970 1.494577 
1 1 1   19   17   41 o   21.664   0.6818   4.6272   0.2917   4.1264   0.3777   5.3671   0.4591   20.247   0.9328   23.081   0.9946 -2.833683 1.363599 
1 1 1   19   17   42 o   26.325   0.6196   7.0155   0.3028   7.0847   0.3667   6.8669   0.5370   26.563   0.6902   26.087   1.0293 0.4761677 1.239281 
1 1 1   19   17   43 o   27.940   0.4897   7.9518   0.2694   8.6702   0.3617   7.0568   0.4037   29.390   0.6153   26.489   0.7621 2.901464 0.9794914 
1 1 1   19   17   44 o   12.835   0.9288   1.6422   0.2272   1.5578   0.2786   1.8098   0.3927   12.388   1.1245   13.281   1.4786 -0.8925505 1.857588 
1 1 1   19   17   45 o   25.531   0.4510   6.5535   0.2243   6.5483   0.2863   6.5617   0.3608   25.534   0.5607   25.528   0.7067 0.6166458E-02 0.9020956 
1 1 1   19   17   46 o   9.8478   1.0302   1.0356   0.1890   1.0988   0.2403   0.9332   0.3058   10.374   1.1584   9.3215   1.7039 1.052713 2.060343 
1 1 1   19   17   47 o   10.327   0.8831   1.0799   0.1790   1.0130   0.2293   1.1844   0.2866   9.9443   1.1528   10.709   1.3380 -0.7644644 1.766127 
1 1 1   19   17   48 o   8.8236   1.0752   0.9290   0.1680   1.1706   0.2135   0.5356   0.2724   10.708   0.9968   6.9392   1.9054 3.768764 2.150329 
1 1 1   19   17   49 o   3.5932   1.1259  -0.0432   0.1580  -0.0234   0.2026  -0.0739   0.2523   3.4847   1.5261   3.7017   1.6558 -0.2170527 2.251763 
1 1 1   19   17   50 o   11.455   0.6681   1.3417   0.1490   1.3157   0.1896   1.3838   0.2412   11.345   0.8356   11.565   1.0427 -0.2201452 1.336202 
1 1 1   19   17   51 o   13.130   0.5637   1.7880   0.1431   1.8644   0.1829   1.6676   0.2296   13.539   0.6756   12.720   0.9026 0.8186750 1.127442 
1 1 1   19   17   52 o   7.9320   0.8449   0.6691   0.1313   0.6666   0.1697   0.6729   0.2073   7.9627   1.0653   7.9013   1.3116 0.6137991E-01 1.689742 
1 1 1   19   17   53 o   4.2154   1.1866   0.1400   0.1533   0.0598   0.2204   0.2152   0.2133   3.8396   1.6346   4.5911   1.7206 -0.7515473 2.373262 
1 1 1   19   17   54 o   6.9584   0.7759   0.5185   0.1075   0.5061   0.1449   0.5337   0.1604   6.8855   1.0520   7.0314   1.1408 -0.1458755 1.551763 
1 1 1   19   17   55 o   17.682   0.1877   3.1477   0.0663   2.9912   0.0949   3.2964   0.0926   17.249   0.2752   18.114   0.2555 -0.8652287 0.3754813 
1 1 1   19   17   56 o   6.0641   0.8001   0.4057   0.0942   0.3184   0.1248   0.5214   0.1436   5.2277   1.2153   6.9005   1.0409 -1.672756 1.600101 
1 1 1   19   17   57 o   5.3851   0.9542   0.3603   0.0996   0.3519   0.1690   0.3647   0.1233   5.1904   1.5272   5.5798   1.1444 -0.3894639 1.908374 
1 1 1   19   17   58 o   8.2662   0.5992   0.7359   0.0985   0.8385   0.1489   0.6562   0.1313   8.7709   0.8490   7.7615   0.8459 1.009390 1.198447 
1 1 1   19   17   59 o   2.5422   0.8054  -0.0119   0.0846  -0.0104   0.1233  -0.0133   0.1163   2.5813   1.1559   2.5031   1.1219 0.7813382E-01 1.610764 
1 1 1   19   17   60 o   3.4942   0.8464   0.1431   0.0716   0.1586   0.0969   0.1244   0.1064   3.6469   1.1722   3.3415   1.2214 0.3054693 1.692844 
1 1 1   19   17   61 o   2.9219   0.7606   0.0711   0.0654   0.1514   0.0912  -0.0139   0.0938   3.5773   1.1361   2.2664   1.0117 1.310904 1.521296 
1 1 1   19   17   62 o   4.1987   0.7034   0.2049   0.0582   0.2133   0.0808   0.1959   0.0839   4.3071   0.9621   4.0903   1.0263 0.2167048 1.406702 
1 1 1   19   17   63 o   4.5376   0.5778   0.2253   0.0513   0.2099   0.0709   0.2422   0.0744   4.3326   0.8487   4.7426   0.7842 -0.4099808 1.155562 
1 1 1   19   17   64 o   2.7431   0.7053   0.0764   0.0504   0.0655   0.0726   0.0865   0.0699   2.6415   1.0004   2.8447   0.9946 -0.2031686 1.410680 
1 1 1   19   17   65 f   2.0079   0.6212  -0.0087   0.0486   0.0229   0.0690  -0.0400   0.0686   2.2235   0.9287   1.7923   0.8252 0.4311756 1.242351 
1 1 1   19   17   66 o   2.2784   0.5851   0.0279   0.0414  -0.0469   0.0597   0.0972   0.0575   1.6128   0.7530   2.9440   0.8959 -1.331244 1.170299 
1 1 1   19   18    0 o   38.998   1.3865   15.341   1.5211   15.341   1.5211   15.341   1.5211   38.998   1.9608   38.998   1.9608 0.000000 0.000000 
1 1 1   19   18    1 o   61.238   0.9946   37.424   1.2157   39.399   1.7903   35.735   1.6561   62.730   1.4270   59.745   1.3860 2.985622 1.989275 
1 1 1   19   18    2 o  108.709   1.0559  118.280   2.2915  117.468   3.1416  119.203   3.3499  108.315   1.4502  109.103   1.5352 -0.7886963 2.111840 
1 1 1   19   18    3 f   77.256   0.8903   59.743   1.3756   58.995   1.9453   60.492   1.9454   76.771   1.2669   77.740   1.2512 -0.9692154 1.780658 
1 1 1   19   18    4 o   31.987   1.6390   10.341   1.0387   9.5974   1.5448   10.955   1.4032   30.921   2.4979   33.053   2.1227 -2.131763 3.278003 
1 1 1   19   18    5 o   79.100   0.8739   62.561   1.3818   60.346   1.9184   64.948   1.9919   77.647   1.2354   80.553   1.2364 -2.906143 1.747808 
1 1 1   19   18    6 o   70.872   0.9103   50.287   1.2901   50.976   1.8181   49.588   1.8309   71.361   1.2738   70.382   1.3007 0.9793549 1.820562 
1 1 1   19   18    7 o  114.541   1.0304  131.250   2.3297  132.122   3.6025  130.623   3.0543  114.855   1.5683  114.226   1.3370 0.6292648 2.060822 
1 1 1   19   18    8 o   65.782   0.9880   43.342   1.2946   43.496   1.7558   43.158   1.9164   65.914   1.3319   65.650   1.4596 0.2639618 1.975936 
1 1 1   19   18    9 o  161.797   1.0357  262.144   3.3512  259.592   4.7295  264.719   4.7494  161.005   1.4687  162.588   1.4605 -1.583389 2.071324 
1 1 1   19   18   10 o  112.230   1.0426  126.532   2.2964  124.060   3.5952  128.235   2.9846  111.285   1.6153  113.175   1.3186 -1.889992 2.085140 
1 1 1   19   18   11 o   55.549   1.0729   30.772   1.1873   29.477   1.5976   32.369   1.7746   54.252   1.4724   56.846   1.5609 -2.594162 2.145784 
1 1 1   19   18   12 o   53.325   1.2215   28.511   1.2981   28.687   1.7661   28.306   1.9144   53.508   1.6503   53.141   1.8012 0.3665428 2.442937 
1 1 1   19   18   13 o  105.622   0.9294  111.726   1.9623  112.469   2.7383  110.941   2.8134  105.986   1.2918  105.259   1.3364 0.7271576 1.858718 
1 1 1   19   18   14 o   68.755   0.9593   47.187   1.3165   44.962   1.7945   49.780   1.9374   67.007   1.3390   70.504   1.3740 -3.496460 1.918542 
1 1 1   19   18   15 o   79.274   0.9028   62.891   1.4287   62.351   1.9579   63.505   2.0895   78.914   1.2406   79.635   1.3119 -0.7214355 1.805568 
1 1 1   19   18   16 o   29.395   1.5054   8.8701   0.8647   10.437   1.1829   7.0719   1.2672   32.260   1.8333   26.529   2.3884 5.731300 3.010889 
1 1 1   19   18   17 o   65.059   0.8733   41.864   1.1200   39.510   1.4489   45.359   1.7654   62.820   1.1533   67.298   1.3116 -4.478168 1.746524 
1 1 1   19   18   18 o   41.788   1.0258   17.485   0.8564   17.240   1.1816   17.756   1.2431   41.481   1.4243   42.095   1.4765 -0.6139412 2.051520 
1 1 1   19   18   19 o   58.550   0.8241   34.279   0.9635   33.533   1.3198   35.130   1.4097   57.870   1.1403   59.229   1.1900 -1.358517 1.648191 
1 1 1   19   18   20 o   23.037   1.5719   5.3865   0.7171   5.9341   0.9843   4.7670   1.0470   24.307   2.0247   21.767   2.4050 2.540445 3.143777 
1 1 1   19   18   21 o   60.514   0.7610   36.688   0.9204   37.420   1.2862   35.921   1.3175   61.134   1.0520   59.893   1.0999 1.240765 1.521966 
1 1 1   19   18   22 o   91.343   0.7425   83.583   1.3557   85.982   1.9085   81.140   1.9262   92.669   1.0297   90.017   1.0699 2.651711 1.484935 
1 1 1   19   18   23 o  130.331   0.8028  170.133   2.0924  167.293   2.9539  172.992   2.9644  129.238   1.1428  131.423   1.1278 -2.185791 1.605618 
1 1 1   19   18   24 o   87.830   0.6920   77.232   1.2154   79.181   1.7276   75.322   1.7103   88.928   0.9713   86.732   0.9860 2.195534 1.384063 
1 1 1   19   18   25 o   75.034   0.7628   56.389   1.1427   56.558   1.6670   56.239   1.5695   75.136   1.1093   74.932   1.0473 0.2043839 1.525551 
1 1 1   19   18   26 o   85.763   0.7250   73.703   1.2389   73.385   1.8304   73.972   1.6830   85.586   1.0694   85.940   0.9792 -0.3545609 1.449941 
1 1 1   19   18   27 o   43.629   0.8094   19.066   0.7061   18.614   0.9842   19.546   1.0136   43.096   1.1418   44.162   1.1476 -1.066063 1.618888 
1 1 1   19   18   28 o   42.616   0.8037   18.204   0.6848   18.185   0.9570   18.223   0.9802   42.594   1.1234   42.637   1.1495 -0.4307938E-01 1.607309 
1 1 1   19   18   29 o   40.589   0.7947   16.524   0.6419   16.586   0.8661   16.449   0.9561   40.679   1.0645   40.500   1.1804 0.1795197 1.589481 
1 1 1   19   18   30 o   22.217   1.3371   4.9783   0.5940   5.0296   0.8341   4.9255   0.8461   22.336   1.8671   22.099   1.9144 0.2369270 2.674142 
1 1 1   19   18   31 o   32.157   0.9376   10.389   0.6026   10.393   0.8367   10.385   0.8686   32.167   1.3006   32.148   1.3509 0.1840973E-01 1.875208 
1 1 1   19   18   32 o   22.088   1.2247   4.9397   0.5388   5.3791   0.7550   4.4837   0.7691   23.103   1.6340   21.073   1.8249 2.030560 2.449491 
1 1 1   19   18   33 o   39.708   0.6643   15.801   0.5266   15.664   0.7211   15.958   0.7708   39.527   0.9122   39.890   0.9661 -0.3633728 1.328682 
1 1 1   19   18   34 o   9.5840   1.9646   0.9357   0.4040   0.6836   0.5436   1.2465   0.6037   8.3537   2.7796   10.814   2.7772 -2.460702 3.929261 
1 1 1   19   18   35 o   7.6675   1.9681   0.4859   0.3960   0.2915   0.5477   0.6989   0.5733   6.8736   2.7102   8.4614   2.8546 -1.587742 3.936278 
1 1 1   19   18   36 o   9.8066   1.7983   1.0419   0.3594   1.2175   0.4862   0.8306   0.5335   10.692   2.3381   8.9213   2.7329 1.770692 3.596603 
1 1 1   19   18   37 o   31.632   0.6085   10.037   0.3827   9.9663   0.5130   10.126   0.5745   31.513   0.8140   31.751   0.9047 -0.2385311 1.216962 
1 1 1   19   18   38 o   13.688   1.1543   1.8524   0.3116   1.5583   0.4035   2.2871   0.4905   12.380   1.6295   14.997   1.6353 -2.617414 2.308560 
1 1 1   19   18   39 o   39.552   0.4797   15.602   0.3759   15.053   0.4946   16.353   0.5782   38.740   0.6384   40.363   0.7163 -1.622665 0.9594496 
1 1 1   19   18   40 o   11.873   1.1682   1.4499   0.2725   1.4903   0.3566   1.3933   0.4223   12.100   1.4736   11.647   1.8130 0.4528465 2.336321 
1 1 1   19   18   41 o   22.412   0.6149   5.1092   0.2713   5.3921   0.3594   4.7348   0.4135   23.156   0.7761   21.668   0.9541 1.488228 1.229884 
1 1 1   19   18   42 o   19.007   0.6301   3.6270   0.2359   3.5457   0.3066   3.7451   0.3695   18.761   0.8172   19.254   0.9594 -0.4935532 1.260255 
1 1 1   19   18   43 o   23.181   0.5137   5.4427   0.2333   5.5785   0.3030   5.2451   0.3655   23.555   0.6432   22.806   0.8012 0.7486763 1.027444 
1 1 1   19   18   44 o   17.475   0.6278   3.0526   0.2150   2.9158   0.2749   3.2680   0.3450   16.994   0.8087   17.956   0.9605 -0.9620132 1.255651 
1 1 1   19   18   45 o   16.230   0.6061   2.6770   0.1910   2.7096   0.2435   2.6248   0.3079   16.384   0.7430   16.076   0.9577 0.3077621 1.212119 
1 1 1   19   18   46 o   11.044   0.8401   1.2561   0.1798   1.2651   0.2285   1.2414   0.2915   11.133   1.0262   10.954   1.3304 0.1796389 1.680179 
1 1 1   19   18   47 o   5.5577   1.3216   0.2956   0.1690   0.2177   0.2101   0.4386   0.2847   4.7950   1.7194   6.3204   2.0076 -1.525346 2.643252 
1 1 1   19   18   48 o   6.5252   1.1262   0.4987   0.1551   0.6495   0.1989   0.2651   0.2476   7.8787   1.2624   5.1717   1.8655 2.706963 2.252484 
1 1 1   19   18   49 o   3.7073   1.1059   0.0312   0.1452   0.1197   0.1847  -0.1120   0.2349   4.0094   1.5761   3.4051   1.5519 0.6043189 2.211868 
1 1 1   19   18   50 o   14.246   0.4640   2.0576   0.1232   2.0449   0.1492   2.0847   0.2184   14.221   0.5246   14.270   0.7654 -0.4922962E-01 0.9279011 
1 1 1   19   18   51 o   12.384   0.4876   1.5797   0.1177   1.6217   0.1517   1.5161   0.1865   12.626   0.6009   12.142   0.7680 0.4836006 0.9752120 
1 1 1   19   18   52 o   3.7651   1.0126   0.1159   0.1134   0.2051   0.1478  -0.0120   0.1770   4.3231   1.4494   3.2071   1.4146 1.115951 2.025265 
1 1 1   19   18   53 o   6.2191   1.0172   0.4698   0.1290   0.5920   0.1697   0.3026   0.1985   7.3908   1.1480   5.0474   1.6796 2.343472 2.034470 
1 1 1   19   18   54 o   5.2099   1.1804   0.3359   0.1386   0.3406   0.2088   0.3322   0.1853   5.2232   1.7228   5.1965   1.6142 0.2670956E-01 2.360899 
1 1 1   19   18   55 o   8.8204   0.6712   0.9142   0.1047   0.6440   0.1781   1.0571   0.1295   7.5509   1.1791   10.090   0.6418 -2.538831 1.342444 
1 1 1   19   18   56 o   4.6574   0.9693   0.2644   0.0939   0.3217   0.1541   0.2306   0.1185   4.9853   1.4558   4.3296   1.2800 0.6556711 1.938524 
1 1 1   19   18   57 o   3.1632   0.9088   0.0826   0.0889   0.1269   0.1390   0.0518   0.1158   3.4677   1.3659   2.8587   1.1993 0.6089644 1.817662 
1 1 1   19   18   58 o   7.0303   0.4937   0.5222   0.0624   0.5285   0.1170   0.5197   0.0738   6.9700   0.8391   7.0906   0.5202 -0.1205578 0.9873027 
1 1 1   19   18   59 o   5.5035   0.4548   0.2272   0.0232   0.2173   0.0237   0.4436   0.1111   4.6424   0.2558   6.3645   0.8730 -1.722121 0.9096513 
1 1 1   19   18   60 o   2.8368   0.8158   0.0624   0.0726   0.0514   0.1026   0.0735   0.1028   2.7567   1.1409   2.9169   1.1665 -0.1602187 1.631681 
1 1 1   19   18   61 o   2.2575   0.7049  -0.0097   0.0636   0.0222   0.0881  -0.0444   0.0920   2.4269   1.0334   2.0881   0.9590 0.3388336 1.409809 
1 1 1   19   18   62 o   3.4978   0.7408   0.1423   0.0569   0.1747   0.0805   0.1099   0.0805   3.8630   1.0248   3.1327   1.0699 0.7303324 1.481535 
1 1 1   19   18   63 o   2.9520   0.7009   0.0889   0.0529   0.0314   0.0748   0.1464   0.0748   2.3573   0.9748   3.5467   1.0074 -1.189430 1.401806 
1 1 1   19   18   64 o   3.5040   0.6462   0.1401   0.0463   0.1134   0.0648   0.1680   0.0661   3.1559   0.9494   3.8522   0.8769 -0.6963093 1.292449 
1 1 1   19   18   65 o   3.4876   0.5934   0.1374   0.0418   0.0971   0.0585   0.1791   0.0596   2.9426   0.9061   4.0327   0.7664 -1.090117 1.186773 
1 1 1   19   19    0 o   40.435   1.2619   16.463   1.4371   16.463   1.4371   16.463   1.4371   40.435   1.7846   40.435   1.7846 0.000000 0.000000 
1 1 1   19   19    1 o   19.195   2.6235   3.8657   0.9762   4.4403   1.3257   3.1851   1.4428   20.997   3.1568   17.392   4.1911 3.604683 5.246988 
1 1 1   19   19    2 o   53.059   1.0542   28.185   1.1185   28.884   1.6011   27.519   1.5631   53.701   1.4908   52.417   1.4911 1.284172 2.108487 
1 1 1   19   19    3 o   89.830   0.9816   80.532   1.7486   78.786   2.3148   82.853   2.6685   88.707   1.3048   90.952   1.4670 -2.245842 1.963256 
1 1 1   19   19    4 o   52.484   1.0708   27.583   1.1237   27.210   1.5687   27.977   1.6105   52.120   1.5049   52.848   1.5237 -0.7282028 2.141589 
1 1 1   19   19    5 f   55.481   1.0349   30.753   1.1463   28.341   1.5812   33.426   1.6643   53.192   1.4863   57.770   1.4404 -4.578033 2.069775 
1 1 1   19   19    6 o  100.216   1.0034  100.435   2.0024   99.040   2.6994  102.143   2.9858   99.450   1.3572  100.982   1.4784 -1.532578 2.006886 
1 1 1   19   19    7 o  123.750   1.1289  153.515   2.7410  153.823   3.5498  153.059   4.3134  123.927   1.4322  123.572   1.7453 0.3556366 2.257729 
1 1 1   19   19    8 o   77.041   1.0048   59.431   1.5436   59.238   2.1013   59.658   2.2748   76.910   1.3661   77.172   1.4739 -0.2627335 2.009598 
1 1 1   19   19    9 o   14.281   3.1795   1.9997   1.0076   1.6800   1.3259   2.4367   1.5504   13.155   4.3410   15.406   4.6468 -2.251028 6.359023 
1 1 1   19   19   10 o   34.712   1.5105   11.943   1.0390   11.045   1.3618   13.194   1.6070   33.176   2.0525   36.249   2.2166 -3.073757 3.020952 
1 1 1   19   19   11 o   33.579   1.3286   11.281   0.8889   11.000   1.1996   11.624   1.3237   33.119   1.8111   34.038   1.9444 -0.9191895 2.657231 
1 1 1   19   19   12 o   41.296   1.1260   17.199   0.9233   18.256   1.2581   15.966   1.3592   42.685   1.4737   39.906   1.7029 2.779076 2.252057 
1 1 1   19   19   13 o   98.403   0.8247   96.845   1.6203   95.170   2.2198   98.755   2.3704   97.497   1.1384   99.310   1.1934 -1.813217 1.649312 
1 1 1   19   19   14 o   49.193   0.9575   24.250   0.9417   24.858   1.3277   23.635   1.3360   49.815   1.3326   48.571   1.3753 1.243954 1.915014 
1 1 1   19   19   15 o   63.122   0.8183   39.882   1.0324   39.422   1.4332   40.377   1.4885   62.745   1.1421   63.499   1.1721 -0.7532349 1.636515 
1 1 1   19   19   16 o   22.812   1.6744   5.2123   0.7621   4.9146   1.0349   5.5650   1.1264   22.105   2.3409   23.519   2.3947 -1.414240 3.348777 
1 1 1   19   19   17 o   31.415   1.2583   9.8019   0.7846   9.1265   1.0354   10.713   1.2024   30.161   1.7165   32.669   1.8403 -2.508192 2.516604 
1 1 1   19   19   18 o   88.197   0.7454   77.895   1.3147   79.481   1.8591   76.309   1.8593   89.096   1.0433   87.298   1.0649 1.798485 1.490834 
1 1 1   19   19   19 o   23.516   1.5401   5.5703   0.7193   5.6397   0.9656   5.4837   1.0782   23.689   2.0381   23.343   2.3094 0.3463554 3.080133 
1 1 1   19   19   20 o   49.278   0.8582   24.340   0.8445   24.534   1.1643   24.124   1.2266   49.489   1.1763   49.067   1.2499 0.4211693 1.716405 
1 1 1   19   19   21 o   95.841   0.7341   91.966   1.4066   91.182   1.9581   92.802   2.0218   95.421   1.0260   96.261   1.0502 -0.8402634 1.468186 
1 1 1   19   19   22 o   37.773   0.9611   14.294   0.7239   14.131   0.9843   14.485   1.0685   37.543   1.3109   38.003   1.4058 -0.4604607 1.922189 
1 1 1   19   19   23 o   38.240   0.9173   14.688   0.6988   14.978   0.9531   14.351   1.0277   38.654   1.2329   37.826   1.3585 0.8281784 1.834517 
1 1 1   19   19   24 o   31.959   1.0384   10.245   0.6620   10.168   0.9033   10.335   0.9731   31.834   1.4188   32.085   1.5165 -0.2513542 2.076714 
1 1 1   19   19   25 o   17.223   1.8061   2.9985   0.5971   2.3145   0.7986   3.8661   0.8994   14.876   2.7870   19.570   2.2979 -4.693279 3.612178 
1 1 1   19   19   26 o   11.615   2.3647   1.3766   0.5934   0.9516   0.8153   1.8555   0.8654   10.006   3.4041   13.224   3.2832 -3.218152 4.729394 
1 1 1   19   19   27 o   14.691   1.9124   2.2483   0.5441   2.3626   0.7288   2.1044   0.8178   15.275   2.3857   14.107   2.9896 1.167669 3.824809 
1 1 1   19   19   28 o   17.735   1.4966   3.1730   0.5282   3.1079   0.7090   3.2543   0.7917   17.540   2.0211   17.931   2.2078 -0.3908291 2.993170 
1 1 1   19   19   29 o   28.794   1.0212   8.3759   0.5826   8.6400   0.7798   8.0422   0.8764   29.322   1.3297   28.265   1.5503 1.057306 2.042436 
1 1 1   19   19   30 o   11.490   2.1187   1.3622   0.5060   0.8853   0.6830   1.9424   0.7534   9.4552   3.1157   13.524   2.8720 -4.068667 4.237463 
1 1 1   19   19   31 o   69.192   0.6213   47.965   0.8593   47.136   1.1930   48.859   1.2389   68.573   0.8698   69.812   0.8873 -1.238998 1.242579 
1 1 1   19   19   32 o   38.071   0.7441   14.480   0.5611   14.051   0.7388   15.063   0.8624   37.419   0.9872   38.724   1.1136 -1.304688 1.488113 
1 1 1   19   19   33 o   30.882   0.8589   9.5943   0.5299   9.5256   0.7309   9.6704   0.7693   30.769   1.1877   30.994   1.2410 -0.2242470 1.717780 
1 1 1   19   19   34 o   41.619   0.6719   17.410   0.5589   17.780   0.7804   17.021   0.8007   42.077   0.9274   41.161   0.9726 0.9165649 1.343890 
1 1 1   19   19   35 o   18.238   1.2086   3.3695   0.4402   3.1766   0.6041   3.5879   0.6429   17.684   1.7080   18.793   1.7106 -1.109388 2.417274 
1 1 1   19   19   36 o   16.488   1.0817   2.8489   0.3447   3.4047   0.4660   2.1776   0.5121   18.359   1.2692   14.616   1.7520 3.742682 2.163386 
1 1 1   19   19   37 o   21.343   0.7753   4.5769   0.3272   4.4790   0.4294   4.7124   0.5051   21.084   1.0184   21.601   1.1692 -0.5167694 1.550515 
1 1 1   19   19   38 o   26.756   0.6890   7.2065   0.3676   7.3119   0.5429   7.1172   0.4996   26.929   1.0080   26.583   0.9396 0.3465939 1.378044 
1 1 1   19   19   39 o   5.8245   1.6408   0.2105   0.2814   0.2555   0.3513   0.1301   0.4700   5.7651   2.1954   5.8840   2.4390 -0.1189065 3.281540 
1 1 1   19   19   40 o   30.109   0.5027   9.1957   0.2983   9.6650   0.3958   8.5789   0.4538   31.021   0.6380   29.196   0.7771 1.825409 1.005450 
1 1 1   19   19   41 o   26.869   0.5821   7.2809   0.3128   7.2450   0.4396   7.3177   0.4450   26.803   0.8201   26.935   0.8261 -0.1324444 1.164103 
1 1 1   19   19   42 o   7.2968   1.4236   0.5960   0.2243   0.7703   0.2964   0.3626   0.3430   8.4330   1.8096   6.1606   2.1982 2.272413 2.847275 
1 1 1   19   19   43 o   36.575   0.4173   13.473   0.3046   13.826   0.4205   13.084   0.4418   37.088   0.5669   36.062   0.6126 1.025131 0.8346969 
1 1 1   19   19   44 f   18.019   0.5656   3.3125   0.1938   3.3754   0.2408   3.1968   0.3265   18.298   0.6579   17.740   0.9202 0.5585594 1.131144 
1 1 1   19   19   45 o   22.139   0.4468   4.9790   0.1712   5.0158   0.1982   4.8706   0.3403   22.349   0.4433   21.929   0.7759 0.4201984 0.8936162 
1 1 1   19   19   46 o   7.8233   1.1798   0.7083   0.1731   0.7935   0.2132   0.5435   0.2966   8.7376   1.2199   6.9090   2.0199 1.828656 2.359697 
1 1 1   19   19   47 o   14.187   0.5674   2.1046   0.1533   2.2441   0.1937   1.8706   0.2508   14.881   0.6508   13.494   0.9295 1.387226 1.134712 
1 1 1   19   19   48 o   13.814   0.5005   1.9778   0.1307   2.0571   0.1625   1.8324   0.2201   14.257   0.5697   13.371   0.8231 0.8867598 1.001070 
1 1 1   19   19   49 o   5.6565   1.1131   0.3538   0.1281   0.3028   0.1627   0.4367   0.2075   5.1761   1.4908   6.1368   1.6534 -0.9607463 2.226205 
1 1 1   19   19   50 o   4.4789   1.0171   0.1931   0.1271   0.3867   0.1676  -0.0691   0.1951   5.8073   1.4469   3.1506   1.4300 2.656754 2.034297 
1 1 1   19   19   51 o   6.9135   0.8530   0.5282   0.1132   0.5436   0.1488   0.5071   0.1743   7.1481   1.0408   6.6788   1.3518 0.4693260 1.706054 
1 1 1   19   19   52 o   9.4322   0.5594   0.9262   0.1047   0.9208   0.1398   0.9330   0.1582   9.4242   0.7415   9.4401   0.8377 -0.1591969E-01 1.118743 
1 1 1   19   19   53 o   10.430   0.4390   1.1597   0.0879   1.3118   0.1148   0.9445   0.1366   11.337   0.5064   9.5231   0.7172 1.814033 0.8779337 
1 1 1   19   19   54 o   3.7915   0.9141   0.1632   0.0912   0.2413   0.1187   0.0510   0.1424   4.4805   1.2677   3.1025   1.3171 1.378034 1.828114 
1 1 1   19   19   55 o   9.6004   0.4149   1.0264   0.0704   1.1277   0.0849   0.8039   0.1259   10.513   0.4040   8.6874   0.7247 1.825953 0.8297250 
1 1 1   19   19   56 o   5.6735   0.8753   0.3858   0.0957   0.4488   0.1481   0.3406   0.1255   6.0539   1.2640   5.2930   1.2112 0.7608266 1.750655 
1 1 1   19   19   57 f   3.5563   0.9636   0.1414   0.0960   0.1484   0.1338   0.1340   0.1379   3.6022   1.3598   3.5104   1.3657 0.9177685E-01 1.927242 
1 1 1   19   19   58 o   3.1892   0.8687   0.1035   0.0789   0.0796   0.1195   0.1220   0.1050   3.0614   1.2438   3.3170   1.2130 -0.2556798 1.737346 
1 1 1   19   19   59 o   3.0116   0.8097   0.0777   0.0652   0.1417   0.1124   0.0453   0.0800   3.5031   1.2578   2.5200   1.0201 0.9831285 1.619458 
1 1 1   19   19   60 o   3.9303   0.8330   0.1861   0.0705   0.2015   0.1037   0.1727   0.0962   4.0688   1.1956   3.7918   1.1603 0.2769125 1.666061 
1 1 1   19   19   61 o   2.7471   0.7829   0.0597   0.0661   0.0533   0.0971   0.0653   0.0904   2.7263   1.1165   2.7680   1.0980 -0.4168534E-01 1.565896 
1 1 1   19   19   62 o   4.0153   0.7067   0.1885   0.0561   0.1799   0.0870   0.1946   0.0733   3.8957   1.0803   4.1349   0.9113 -0.2392166 1.413352 
1 1 1   19   19   63 o   4.2617   0.6006   0.2049   0.0496   0.1734   0.0746   0.2299   0.0664   3.8742   0.9654   4.6491   0.7146 -0.7749193 1.201115 
1 1 1   19   19   64 o   2.8834   0.6684   0.0880   0.0468   0.1296   0.0665   0.0472   0.0658   3.3600   0.9482   2.4069   0.9423 0.9531033 1.336784 
1 1 1   19   20    0 f   77.591   0.9014   60.297   1.9771   60.297   1.9771   60.297   1.9771   77.591   1.2748   77.591   1.2748 0.000000 0.000000 
1 1 1   19   20    1 o   54.455   0.9601   29.705   1.0436   29.743   1.4323   29.662   1.5238   54.494   1.3142   54.415   1.4002 0.7912445E-01 1.920285 
1 1 1   19   20    2 o  145.083   0.9987  210.209   2.8766  205.612   3.8242  216.200   4.3657  143.276   1.3346  146.890   1.4860 -3.614227 1.997336 
1 1 1   19   20    3 f   55.441   1.2402   30.926   1.3653   29.886   2.0376   31.774   1.8392   54.581   1.8666   56.300   1.6334 -1.719082 2.480345 
1 1 1   19   20    4 o   20.749   2.4469   4.4369   0.9750   4.5168   1.2764   4.3251   1.5106   21.164   3.0154   20.334   3.8543 0.8295860 4.893718 
1 1 1   19   20    5 o   13.512   3.0655   1.7709   0.9383   1.4334   1.2497   2.2071   1.4206   12.356   4.2144   14.669   4.4529 -2.312531 6.131044 
1 1 1   19   20    6 o  152.228   1.0732  232.099   3.2548  230.635   4.4060  233.857   4.8290  151.714   1.4521  152.742   1.5808 -1.027771 2.146468 
1 1 1   19   20    7 o   75.240   0.8371   56.715   1.2575   57.174   1.7319   56.204   1.8288   75.565   1.1460   74.915   1.2206 0.6507263 1.674239 
1 1 1   19   20    8 o   50.432   0.9707   25.512   0.9768   25.961   1.3432   25.008   1.4230   50.907   1.3193   49.958   1.4243 0.9495773 1.941409 
1 1 1   19   20    9 o   40.577   1.0813   16.498   0.8753   16.416   1.1946   16.593   1.2862   40.471   1.4759   40.683   1.5807 -0.2115746 2.162607 
1 1 1   19   20   10 o   27.020   1.4591   7.3748   0.7837   7.8441   1.0739   6.8402   1.1462   27.953   1.9209   26.087   2.1969 1.865545 2.918263 
1 1 1   19   20   11 o   49.330   0.9062   24.357   0.8928   23.998   1.2272   24.760   1.3014   48.946   1.2536   49.713   1.3089 -0.7670135 1.812419 
1 1 1   19   20   12 o   56.686   0.8398   32.227   0.9506   33.268   1.3228   31.116   1.3670   57.636   1.1476   55.735   1.2263 1.901287 1.679526 
1 1 1   19   20   13 o   63.955   0.7818   40.971   0.9990   41.235   1.3855   40.686   1.4419   64.171   1.0795   63.739   1.1311 0.4326401 1.563570 
1 1 1   19   20   14 o   66.789   0.7862   44.672   1.0499   44.624   1.4665   44.721   1.5037   66.754   1.0985   66.824   1.1251 -0.7024384E-01 1.572411 
1 1 1   19   20   15 o   22.001   1.6372   4.8633   0.7186   4.7540   0.9778   4.9916   1.0596   21.737   2.2493   22.265   2.3795 -0.5284233 3.274380 
1 1 1   19   20   16 o   60.403   0.7757   36.562   0.9351   36.863   1.2831   36.221   1.3654   60.672   1.0575   60.134   1.1353 0.5374985 1.551489 
1 1 1   19   20   17 o   44.478   0.9202   19.840   0.8122   19.923   1.0839   19.734   1.2264   44.591   1.2154   44.365   1.3821 0.2254410 1.840500 
1 1 1   19   20   18 o   81.464   0.7419   66.330   1.2056   64.643   1.6376   68.327   1.7815   80.339   1.0192   82.589   1.0785 -2.250053 1.483896 
1 1 1   19   20   19 o   71.855   0.7121   51.734   1.0229   52.506   1.4316   50.928   1.4621   72.405   0.9886   71.305   1.0252 1.100403 1.424213 
1 1 1   19   20   20 o   71.715   0.6938   51.526   0.9948   52.162   1.3947   50.867   1.4194   72.168   0.9663   71.263   0.9959 0.9049911 1.387618 
1 1 1   19   20   21 o   11.955   2.3782   1.4630   0.5999   1.0961   0.8124   1.9032   0.8897   10.504   3.3967   13.405   3.3294 -2.901797 4.756319 
1 1 1   19   20   22 f   42.814   0.8033   18.354   0.6859   18.114   0.9333   18.635   1.0115   42.514   1.0976   43.114   1.1731 -0.5993614 1.606534 
1 1 1   19   20   23 f   37.142   0.8644   13.866   0.6393   14.202   0.8711   13.474   0.9412   37.636   1.1573   36.648   1.2842 0.9879379 1.728716 
1 1 1   19   20   24 o   29.596   1.0155   8.9249   0.5924   10.124   0.8127   7.5656   0.8653   31.761   1.2795   27.430   1.5773 4.330799 2.030989 
1 1 1   19   20   25 o   37.512   0.8071   14.102   0.6034   13.946   0.8179   14.288   0.8938   37.289   1.0967   37.734   1.1843 -0.4458427 1.614110 
1 1 1   19   20   26 o   26.729   1.0204   7.2071   0.5416   7.3891   0.7293   6.9832   0.8088   27.117   1.3447   26.342   1.5352 0.7749348 2.040872 
1 1 1   19   20   27 o   32.847   0.8170   10.853   0.5336   11.047   0.7206   10.617   0.7940   33.180   1.0859   32.513   1.2210 0.6664925 1.634001 
1 1 1   19   20   28 o   8.3713   2.1223   0.5656   0.4598   0.2951   0.6171   0.9031   0.6894   7.2143   2.8667   9.5283   3.1302 -2.314094 4.244529 
1 1 1   19   20   29 o   7.5487   2.0738   0.3718   0.4444   0.2983   0.5827   0.4740   0.6869   7.0691   2.7930   8.0284   3.0663 -0.9593134 4.147646 
1 1 1   19   20   30 o   21.460   1.0280   4.6464   0.4377   4.6655   0.5838   4.6219   0.6613   21.522   1.3563   21.398   1.5452 0.1237183 2.056041 
1 1 1   19   20   31 o   13.856   1.4531   1.9649   0.3986   2.0198   0.5319   1.8946   0.6019   14.098   1.8865   13.613   2.2106 0.4842434 2.906133 
1 1 1   19   20   32 o   10.055   1.8227   1.0480   0.3705   0.7828   0.4887   1.4066   0.5682   8.6495   2.6088   11.460   2.5460 -2.810266 3.645314 
1 1 1   19   20   33 o   18.746   1.0424   3.5748   0.3877   3.7236   0.5234   3.3937   0.5772   19.197   1.3631   18.295   1.5774 0.9018307 2.084783 
1 1 1   19   20   34 o   16.286   1.1246   2.6817   0.3652   2.5274   0.4931   2.8692   0.5434   15.774   1.5629   16.798   1.6176 -1.023564 2.249275 
1 1 1   19   20   35 f   36.047   0.5731   13.029   0.4115   12.768   0.5551   13.349   0.6131   35.652   0.7785   36.441   0.8412 -0.7886734 1.146173 
1 1 1   19   20   36 o   26.918   0.7569   7.3319   0.4064   6.8255   0.5806   7.8184   0.5691   25.993   1.1168   27.843   1.0220 -1.849356 1.513851 
1 1 1   19   20   37 o   26.643   0.7242   7.1459   0.3846   7.4087   0.5714   6.9281   0.5201   27.082   1.0549   26.204   0.9924 0.8779411 1.448361 
1 1 1   19   20   38 o   10.560   1.4563   1.1947   0.3000   1.3050   0.4108   1.0686   0.4390   11.227   1.8296   9.8918   2.2663 1.335667 2.912618 
1 1 1   19   20   39 o   23.524   0.5550   5.5574   0.2573   5.4666   0.3351   5.6876   0.4015   23.306   0.7190   23.743   0.8456 -0.4371262 1.109918 
1 1 1   19   20   40 o   6.7418   1.5776   0.4814   0.2452   0.5463   0.2986   0.3468   0.4298   7.0893   2.0120   6.3942   2.4304 0.6951003 3.155144 
1 1 1   19   20   41 o   5.2160   1.4054   0.2011   0.2141   0.3431   0.2781  -0.0053   0.3354   5.8398   1.9882   4.5921   1.9869 1.247630 2.810794 
1 1 1   19   20   42 o   12.272   0.8828   1.5715   0.2121   1.6904   0.2803   1.4121   0.3246   12.864   1.0895   11.681   1.3893 1.183528 1.765564 
1 1 1   19   20   43 o   5.0654   1.3309   0.2279   0.1808   0.2753   0.2365   0.1613   0.2802   5.2667   1.8308   4.8640   1.9321 0.4027615 2.661727 
1 1 1   19   20   44 o   3.9164   1.1931   0.0067   0.1702   0.0586   0.2225  -0.0667   0.2645   4.0038   1.6700   3.8290   1.7044 0.1748080 2.386211 
1 1 1   19   20   45 o   18.731   0.4993   3.6217   0.1718   3.7213   0.2073   3.4035   0.3068   19.207   0.5397   18.256   0.8403 0.9508553 0.9986488 
1 1 1   19   20   46 o   8.7487   0.8319   0.8126   0.1429   0.8767   0.1903   0.7298   0.2163   9.1947   1.0350   8.3027   1.3026 0.8919830 1.663739 
1 1 1   19   20   47 o   5.9402   1.1149   0.4135   0.1374   0.4930   0.1805   0.3041   0.2117   6.6526   1.4009   5.2277   1.7348 1.424854 2.229815 
1 1 1   19   20   48 o   5.3749   1.1172   0.3298   0.1269   0.3122   0.1671   0.3539   0.1951   5.2271   1.5120   5.5226   1.6449 -0.2955418 2.234304 
1 1 1   19   20   49 o   14.508   0.3822   2.1550   0.1064   2.1989   0.1338   2.0794   0.1756   14.745   0.4538   14.272   0.6152 0.4733009 0.7644809 
1 1 1   19   20   50 o   11.505   0.4396   1.3871   0.0954   1.4611   0.1189   1.2534   0.1599   11.996   0.4958   11.015   0.7260 0.9801521 0.8791200 
1 1 1   19   20   51 o   18.412   0.3345   3.4443   0.1231   3.4663   0.1763   3.4233   0.1721   18.467   0.4773   18.357   0.4687 0.1094913 0.6689782 
1 1 1   19   20   52 o   8.1717   0.5029   0.6890   0.0800   0.6603   0.1013   0.7364   0.1304   7.9848   0.6346   8.3586   0.7802 -0.3737965 1.005731 
1 1 1   19   20   53 o   12.084   0.3273   1.6289   0.0602   1.7165   0.0674   1.2843   0.1337   13.054   0.2583   11.115   0.6014 1.939308 0.6545534 
1 1 1   19   20   54 o   5.2212   0.7530   0.3172   0.0746   0.3114   0.0958   0.3259   0.1187   5.2356   0.9503   5.2068   1.1684 0.2877665E-01 1.506065 
1 1 1   19   20   55 o   6.9296   0.4753   0.5067   0.0657   0.4628   0.0914   0.5535   0.0946   6.6090   0.6916   7.2501   0.6521 -0.6411471 0.9505777 
1 1 1   19   20   56 f   5.2513   0.5828   0.2972   0.0609   0.2820   0.0812   0.3169   0.0920   5.1129   0.7936   5.3897   0.8538 -0.2768712 1.165629 
1 1 1   19   20   57 o   2.4130   0.7447   0.0084   0.0671   0.0020   0.1040   0.0130   0.0878   2.4640   1.0859   2.3621   1.0193 0.1018636 1.489383 
1 1 1   19   20   58 o   5.5027   0.3776   0.2945   0.0399   0.2508   0.0487   0.3837   0.0695   4.9339   0.4930   6.0714   0.5721 -1.137514 0.7552235 
1 1 1   19   20   59 o   4.5663   0.5972   0.3029   0.0422   0.3569   0.0479   0.1163   0.0892   5.9137   0.4054   3.2189   1.1235 2.694837 1.194445 
1 1 1   19   20   60 o   3.4684   0.7532   0.1303   0.0595   0.0748   0.0783   0.2062   0.0917   2.7702   1.0416   4.1665   1.0883 -1.396268 1.506473 
1 1 1   19   20   61 o   2.6484   0.7015   0.0592   0.0537   0.0068   0.0775   0.1074   0.0744   2.2045   0.9546   3.0923   1.0283 -0.8877952 1.403072 
1 1 1   19   20   62 f   2.3216   0.6624   0.0269   0.0496   0.0708   0.0717  -0.0134   0.0687   2.6893   0.9997   1.9539   0.8692 0.7354348 1.324740 
1 1 1   19   20   63 o   1.9506   0.6029  -0.0037   0.0449  -0.0183   0.0644   0.0102   0.0628   1.8585   0.8337   2.0427   0.8711 -0.1841893 1.205777 
1 1 1   19   21    0 o   37.919   1.5137   14.552   1.6127   14.552   1.6127   14.552   1.6127   37.919   2.1408   37.919   2.1408 0.000000 0.000000 
1 1 1   19   21    1 o   15.480   3.0650   2.5128   0.9828   2.5663   1.4680   2.4694   1.3230   15.644   4.4684   15.316   4.1965 0.3277941 6.130016 
1 1 1   19   21    2 o   42.929   1.0612   18.439   0.9095   19.063   1.3347   17.898   1.2426   43.604   1.5305   42.254   1.4704 1.349846 2.122418 
1 1 1   19   21    3 o   71.115   0.8382   50.619   1.1912   49.830   1.6463   51.486   1.7257   70.536   1.1670   71.694   1.2035 -1.158844 1.676442 
1 1 1   19   21    4 f   79.872   0.8714   63.726   1.3727   62.843   1.7920   64.978   2.1354   79.215   1.1311   80.528   1.3259 -1.312256 1.742789 
1 1 1   19   21    5 o   46.349   1.0387   21.920   0.9428   23.978   1.2519   19.224   1.4329   48.921   1.2795   43.778   1.6365 5.143696 2.077362 
1 1 1   19   21    6 o   47.145   0.9663   22.233   0.9037   21.951   1.1999   22.602   1.3736   46.807   1.2818   47.483   1.4465 -0.6760139 1.932657 
1 1 1   19   21    7 o   55.583   0.8430   30.941   0.9369   30.679   1.3087   31.217   1.3418   55.342   1.1824   55.824   1.2018 -0.4819260 1.685938 
1 1 1   19   21    8 o   34.217   1.1110   11.672   0.7577   10.480   1.0302   13.077   1.1183   32.324   1.5935   36.110   1.5485 -3.785973 2.221944 
1 1 1   19   21    9 o   57.886   0.8117   33.549   0.9394   33.101   1.3075   34.027   1.3506   57.487   1.1372   58.284   1.1586 -0.7970543 1.623487 
1 1 1   19   21   10 o   44.446   0.8998   19.785   0.7995   19.460   1.1107   20.133   1.1517   44.069   1.2602   44.823   1.2848 -0.7540550 1.799679 
1 1 1   19   21   11 o   17.256   2.0528   3.1161   0.6787   3.7357   0.9439   2.4530   0.9766   19.251   2.4517   15.262   3.2931 3.988966 4.105550 
1 1 1   19   21   12 o   36.829   0.9923   13.552   0.7295   12.785   0.9951   14.443   1.0727   35.707   1.3934   37.951   1.4132 -2.243931 1.984625 
1 1 1   19   21   13 o   19.344   1.7047   3.7732   0.6585   3.7630   0.9064   3.7846   0.9584   19.320   2.3458   19.367   2.4742 -0.4647636E-01 3.409475 
1 1 1   19   21   14 o   71.766   0.7147   51.610   1.0253   50.580   1.4650   52.599   1.4354   71.061   1.0308   72.470   0.9904 -1.408638 1.429490 
1 1 1   19   21   15 o   34.283   0.9946   11.755   0.6805   11.286   0.9259   12.307   1.0035   33.543   1.3801   35.023   1.4326 -1.480385 1.989246 
1 1 1   19   21   16 o   60.519   0.6983   36.661   0.8446   36.089   1.1693   37.286   1.2213   60.026   0.9740   61.011   1.0009 -0.9852982 1.396572 
1 1 1   19   21   17 o   23.999   1.3421   5.8229   0.6357   5.9767   0.8403   5.6171   0.9720   24.385   1.7231   23.614   2.0582 0.7709541 2.684252 
1 1 1   19   21   18 o   55.541   0.7132   30.980   0.7889   31.835   1.0765   29.988   1.1595   56.376   0.9548   54.706   1.0598 1.670040 1.426468 
1 1 1   19   21   19 o   39.682   0.8235   15.809   0.6525   16.212   0.9038   15.370   0.9429   40.215   1.1237   39.149   1.2042 1.066086 1.647072 
1 1 1   19   21   20 o   44.103   0.7479   19.493   0.6586   19.431   0.9050   19.563   0.9602   44.032   1.0276   44.175   1.0869 -0.1433754 1.495761 
1 1 1   19   21   21 o   20.379   1.3370   4.2054   0.5422   4.4255   0.7436   3.9556   0.7923   20.961   1.7738   19.797   2.0009 1.163481 2.673967 
1 1 1   19   21   22 o   49.935   0.7236   24.941   0.7183   25.533   1.0823   24.475   0.9602   50.457   1.0725   49.413   0.9716 1.044010 1.447147 
1 1 1   19   21   23 o   45.265   0.6845   20.552   0.6192   20.816   0.8620   20.270   0.8901   45.569   0.9458   44.962   0.9899 0.6069946 1.369093 
1 1 1   19   21   24 o   43.467   0.6719   18.950   0.5833   19.059   0.8048   18.828   0.8466   43.603   0.9228   43.331   0.9769 0.2713699 1.343867 
1 1 1   19   21   25 o   15.928   1.4949   2.5721   0.4743   2.2780   0.6615   2.8832   0.6803   14.981   2.2079   16.875   2.0158 -1.893838 2.989760 
1 1 1   19   21   26 o   19.787   1.1512   3.9752   0.4526   4.2988   0.6237   3.6153   0.6578   20.656   1.5096   18.919   1.7383 1.736433 2.302358 
1 1 1   19   21   27 o   23.428   0.9395   5.5145   0.4393   5.3670   0.5995   5.6856   0.6457   23.094   1.2981   23.762   1.3586 -0.6683998 1.879067 
1 1 1   19   21   28 o   19.251   1.0809   3.7591   0.4138   3.9130   0.5631   3.5785   0.6100   19.694   1.4296   18.809   1.6215 0.8845425 2.161756 
1 1 1   19   21   29 o   27.205   0.7773   7.4732   0.4209   7.8138   0.5761   7.0835   0.6162   27.881   1.0332   26.528   1.1615 1.352911 1.554514 
1 1 1   19   21   30 o   8.6108   1.8664   0.7762   0.3612   0.9678   0.4854   0.5383   0.5409   9.5091   2.5136   7.7125   2.7596 1.796585 3.732814 
1 1 1   19   21   31 o   8.1526   1.8379   0.6790   0.3359   0.6285   0.4522   0.7411   0.5018   7.8553   2.5336   8.4498   2.6632 -0.5945897 3.675808 
1 1 1   19   21   32 o   35.006   0.6072   12.306   0.4233   12.413   0.6294   12.218   0.5720   35.137   0.8956   34.875   0.8201 0.2622223 1.214400 
1 1 1   19   21   33 o   27.447   0.6489   7.5718   0.3522   7.5161   0.4640   7.6475   0.5412   27.341   0.8485   27.553   0.9821 -0.2126141 1.297853 
1 1 1   19   21   34 o   25.803   0.6135   6.6658   0.3134   6.4707   0.4122   6.9332   0.4825   25.368   0.8124   26.238   0.9195 -0.8706894 1.227038 
1 1 1   19   21   35 o   24.605   0.6239   6.1067   0.3050   6.1788   0.4102   6.0175   0.4562   24.778   0.8278   24.432   0.9336 0.3467636 1.247737 
1 1 1   19   21   36 o   29.169   0.5983   8.5877   0.3453   8.4753   0.5263   8.6725   0.4575   28.984   0.9079   29.354   0.7793 -0.3692570 1.196518 
1 1 1   19   21   37 o   20.040   0.7245   4.0832   0.2893   4.3274   0.4010   3.8182   0.4178   20.680   0.9695   19.399   1.0768 1.281221 1.448980 
1 1 1   19   21   38 f   24.182   0.5733   5.9112   0.2760   6.0144   0.3751   5.7893   0.4076   24.424   0.7680   23.940   0.8514 0.4839478 1.146589 
1 1 1   19   21   39 o   16.753   0.8532   2.9272   0.2783   3.1870   0.3653   2.5682   0.4295   17.706   1.0316   15.800   1.3592 1.906303 1.706410 
1 1 1   19   21   40 o   8.9741   1.4208   0.8953   0.2463   0.9125   0.3227   0.8713   0.3812   9.1439   1.8290   8.8044   2.1748 0.3395157 2.841655 
1 1 1   19   21   41 f   18.290   0.6673   3.4031   0.2440   3.5269   0.3497   3.2856   0.3406   18.616   0.9392   17.965   0.9480 0.6511497 1.334510 
1 1 1   19   21   42 o   8.0189   1.1134   0.6961   0.1712   0.6632   0.2281   0.7385   0.2591   7.8213   1.5122   8.2166   1.6346 -0.3953052 2.226818 
1 1 1   19   21   43 o   9.9981   0.8539   1.0423   0.1699   1.0463   0.2297   1.0375   0.2526   10.040   1.1437   9.9562   1.2684 0.8392906E-01 1.707879 
1 1 1   19   21   44 o   12.863   0.6747   1.7356   0.1679   1.8486   0.2167   1.5655   0.2658   13.452   0.8053   12.275   1.0827 1.177126 1.349393 
1 1 1   19   21   45 o   14.223   0.5416   2.1045   0.1494   2.2398   0.1934   1.9039   0.2355   14.844   0.6513   13.602   0.8655 1.242252 1.083223 
1 1 1   19   21   46 o   3.3275   1.0165  -0.0006   0.1275   0.0719   0.1696  -0.0946   0.1932   3.5896   1.4740   3.0653   1.4002 0.5242884 2.033017 
1 1 1   19   21   47 o   10.924   0.5321   1.2500   0.1132   1.3439   0.1480   1.1179   0.1757   11.468   0.6454   10.380   0.8462 1.087790 1.064230 
1 1 1   19   21   48 o   5.5592   0.9344   0.3629   0.1070   0.4582   0.1419   0.2370   0.1630   6.5433   1.0841   4.5750   1.5222 1.968297 1.868732 
1 1 1   19   21   49 o   4.2798   1.0098   0.2066   0.1007   0.2096   0.1316   0.2022   0.1565   4.2923   1.3649   4.2672   1.4887 0.2501631E-01 2.019674 
1 1 1   19   21   50 o   7.2000   0.6535   0.5691   0.0906   0.6339   0.1183   0.4775   0.1407   7.7834   0.7601   6.6165   1.0634 1.166875 1.307075 
1 1 1   19   21   51 f   3.0289   0.8874   0.0573   0.0880   0.0365   0.1188   0.0824   0.1308   2.8435   1.2049   3.2143   1.3032 -0.3707957 1.774858 
1 1 1   19   21   52 o   4.2862   0.8449   0.2239   0.0746   0.2300   0.0965   0.2149   0.1176   4.4059   1.0977   4.1666   1.2846 0.2392979 1.689725 
1 1 1   19   21   53 o   6.4809   0.5576   0.4594   0.0709   0.5071   0.0952   0.4002   0.1061   6.9197   0.6879   6.0420   0.8778 0.8777170 1.115265 
1 1 1   19   21   54 o   8.2320   0.3989   0.7139   0.0632   0.7427   0.0802   0.6669   0.1025   8.5007   0.4718   7.9632   0.6434 0.5375376 0.7978661 
1 1 1   19   21   55 o   2.9498   0.7763   0.0866   0.0625   0.1164   0.0877   0.0559   0.0891   3.2166   1.1151   2.6830   1.0805 0.5335784 1.552680 
1 1 1   19   21   56 o   4.6949   0.5773   0.2428   0.0524   0.2518   0.0702   0.2315   0.0787   4.8623   0.7218   4.5275   0.9011 0.3348207 1.154534 
1 1 1   19   21   57 o   7.6119   0.3626   0.6264   0.0524   0.4702   0.0807   0.7401   0.0689   6.7074   0.6019   8.5163   0.4044 -1.808932 0.7251366 
1 1 1   19   21   58 o   3.1610   0.7094   0.1082   0.0490   0.0896   0.0613   0.1408   0.0814   2.8521   0.9338   3.4700   1.0682 -0.6179848 1.418764 
1 1 1   19   21   59 o   2.3220   0.6989   0.0125   0.0581   0.0476   0.0835  -0.0203   0.0808   2.5703   1.0416   2.0736   0.9320 0.4967582 1.397719 
1 1 1   19   21   60 o   3.0862   0.7046   0.1052   0.0535   0.1540   0.0724   0.0464   0.0794   3.6477   0.9736   2.5248   1.0188 1.122866 1.409235 
1 1 1   19   21   61 o   2.2993   0.6747   0.0266   0.0512   0.0142   0.0706   0.0404   0.0742   2.1745   0.9256   2.4241   0.9819 -0.2495842 1.349335 
1 1 1   19   21   62 o   4.2775   0.5189   0.2085   0.0411   0.0930   0.0572   0.3321   0.0592   2.8876   0.8968   5.6675   0.5221 -2.779909 1.037715 
1 1 1   19   22    0 o   22.547   1.6721   5.2694   1.0455   5.2694   1.0455   5.2694   1.0455   22.547   2.3648   22.547   2.3648 0.000000 0.000000 
1 1 1   19   22    1 o   26.448   1.5002   7.0732   0.7856   6.7939   1.1850   7.2922   1.0494   25.967   2.2817   26.930   1.9484 -0.9629288 3.000394 
1 1 1   19   22    2 o   54.132   0.8627   29.346   0.9336   30.176   1.3420   28.568   1.2997   54.872   1.2228   53.391   1.2171 1.481564 1.725313 
1 1 1   19   22    3 f   18.735   2.0263   3.6417   0.7317   3.1162   1.0582   4.1230   1.0128   17.259   3.1854   20.212   2.5055 -2.952990 4.052638 
1 1 1   19   22    4 o   37.423   1.0937   14.055   0.8185   13.773   1.1544   14.340   1.1607   37.044   1.5581   37.802   1.5352 -0.7580070 2.187367 
1 1 1   19   22    5 o   37.977   1.1763   14.519   0.8908   15.676   1.2534   13.338   1.2663   39.517   1.5859   36.437   1.7376 3.079372 2.352512 
1 1 1   19   22    6 o   15.437   2.3250   2.4985   0.7119   3.1884   1.0075   1.8105   1.0060   17.745   2.8387   13.129   3.6829 4.615881 4.649958 
1 1 1   19   22    7 f   19.547   1.7974   3.8478   0.7015   3.5836   0.9625   4.1470   1.0245   18.833   2.5555   20.262   2.5282 -1.428564 3.594722 
1 1 1   19   22    8 f   97.892   0.7423   96.000   1.4534   95.892   2.0475   96.109   2.0633   97.838   1.0464   97.947   1.0533 -0.1093750 1.484696 
1 1 1   19   22    9 o   22.682   1.5717   5.1745   0.7110   5.0329   0.9650   5.3427   1.0516   22.348   2.1590   23.015   2.2847 -0.6670494 3.143391 
1 1 1   19   22   10 f   83.232   0.7002   69.411   1.1652   70.550   1.6374   68.241   1.6586   83.927   0.9755   82.538   1.0048 1.388580 1.400392 
1 1 1   19   22   11 o   35.392   0.9704   12.594   0.6847   12.979   0.9405   12.160   0.9988   35.973   1.3072   34.810   1.4347 1.163639 1.940894 
1 1 1   19   22   12 o   78.135   0.6845   61.166   1.0690   61.604   1.4893   60.702   1.5354   78.425   0.9495   77.844   0.9862 0.5810547 1.368990 
1 1 1   19   22   13 o   56.349   0.7914   31.729   0.8808   31.225   1.1539   32.432   1.3634   55.825   1.0335   56.874   1.1986 -1.049755 1.582705 
1 1 1   19   22   14 o   67.330   0.6998   45.423   0.9423   45.159   1.3417   45.680   1.3237   67.136   0.9992   67.525   0.9801 -0.3890381 1.399668 
1 1 1   19   22   15 o   18.318   1.5871   3.3656   0.5792   3.0093   0.7843   3.7930   0.8590   17.256   2.2725   19.379   2.2163 -2.122236 3.174300 
1 1 1   19   22   16 o   20.553   1.4028   4.2253   0.5739   3.7321   0.7750   4.8242   0.8541   19.233   2.0147   21.873   1.9524 -2.639471 2.805510 
1 1 1   19   22   17 o   18.949   1.4984   3.5738   0.5627   2.9912   0.7492   4.3275   0.8522   17.199   2.1780   20.699   2.0585 -3.500290 2.996849 
1 1 1   19   22   18 o   30.243   0.9463   9.2031   0.5700   9.3651   0.7759   9.0131   0.8402   30.540   1.2703   29.947   1.4028 0.5927849 1.892534 
1 1 1   19   22   19 o   27.767   0.9854   7.6724   0.5444   6.7845   0.7305   8.7813   0.8164   25.977   1.4059   29.557   1.3810 -3.579247 1.970747 
1 1 1   19   22   20 o   8.2837   2.1914   0.5335   0.4886   0.4502   0.6607   0.6341   0.7258   7.8776   3.0076   8.6897   3.1880 -0.8121061 4.382838 
1 1 1   19   22   21 o   10.347   2.0508   1.1231   0.4734   1.6371   0.6487   0.5374   0.6925   12.427   2.6861   8.2673   3.0997 4.160120 4.101576 
1 1 1   19   22   22 o   34.039   0.7675   11.638   0.5214   11.764   0.7168   11.496   0.7598   34.240   1.0467   33.839   1.1227 0.4012947 1.534987 
1 1 1   19   22   23 o   48.769   0.6103   23.851   0.5950   24.067   0.8305   23.623   0.8529   48.998   0.8475   48.540   0.8785 0.4583588 1.220666 
1 1 1   19   22   24 o   18.703   1.1719   3.5356   0.4370   3.5398   0.5958   3.5307   0.6431   18.723   1.5910   18.684   1.7210 0.3948402E-01 2.343733 
1 1 1   19   22   25 o   18.777   1.1663   3.5716   0.4368   3.8960   0.6211   3.2541   0.6145   19.631   1.5820   17.924   1.7141 1.706934 2.332582 
1 1 1   19   22   26 o   7.4560   1.9405   0.4393   0.3952   0.6920   0.5432   0.1551   0.5761   8.3473   2.7787   6.5647   2.7095 1.782560 3.881037 
1 1 1   19   22   27 o   32.144   0.6691   10.387   0.4296   10.509   0.5942   10.253   0.6218   32.347   0.9185   31.942   0.9734 0.4054623 1.338289 
1 1 1   19   22   28 o   11.979   1.5750   1.5463   0.3616   1.8282   0.4877   1.2025   0.5387   13.395   1.8207   10.563   2.5707 2.831738 3.150095 
1 1 1   19   22   29 o   12.690   1.3324   1.6439   0.3372   1.6049   0.4572   1.6905   0.4992   12.534   1.8239   12.846   1.9429 -0.3117275 2.664853 
1 1 1   19   22   30 o   21.421   0.8086   4.6704   0.3428   4.9685   0.4625   4.3070   0.5106   22.203   1.0415   20.639   1.2371 1.563839 1.617116 
1 1 1   19   22   31 o   35.866   0.5291   12.906   0.3785   12.719   0.5148   13.125   0.5583   35.589   0.7233   36.143   0.7724 -0.5534935 1.058125 
1 1 1   19   22   32 o   18.561   0.8135   3.4849   0.2999   3.4850   0.4014   3.4846   0.4512   18.574   1.0806   18.548   1.2164 0.2619171E-01 1.627053 
1 1 1   19   22   33 o   17.654   0.8115   3.1380   0.2855   2.9373   0.3848   3.3839   0.4259   17.033   1.1297   18.275   1.1654 -1.241764 1.623037 
1 1 1   19   22   34 o   25.288   0.5808   6.4581   0.2915   6.5714   0.3908   6.3162   0.4375   25.551   0.7648   25.024   0.8742 0.5260963 1.161537 
1 1 1   19   22   35 o   22.288   0.6099   5.0099   0.2693   4.9759   0.3565   5.0551   0.4110   22.214   0.8023   22.362   0.9189 -0.1473961 1.219879 
1 1 1   19   22   36 o   9.0673   1.3468   0.8187   0.2417   0.4887   0.3078   1.3498   0.3904   6.7521   2.0772   11.383   1.7148 -4.630454 2.693548 
1 1 1   19   22   37 o   18.106   0.6695   3.3149   0.2416   3.2104   0.3265   3.4414   0.3592   17.799   0.9172   18.413   0.9755 -0.6133060 1.339019 
1 1 1   19   22   38 o   5.6668   1.3350   0.2869   0.2076   0.5546   0.2743  -0.0717   0.3175   7.0930   1.8965   4.2407   1.8795 2.852345 2.670082 
1 1 1   19   22   39 o   17.907   0.6202   3.2662   0.2210   3.3703   0.3005   3.1437   0.3260   18.234   0.8240   17.579   0.9273 0.6551628 1.240494 
1 1 1   19   22   40 o   10.222   1.0022   1.0938   0.2047   1.1006   0.2965   1.0876   0.2829   10.242   1.4473   10.201   1.3866 0.4064560E-01 2.004325 
1 1 1   19   22   41 o   6.2370   1.3517   0.4372   0.1844   0.4263   0.2552   0.4492   0.2668   6.1638   1.8907   6.3103   1.9324 -0.1465039 2.703442 
1 1 1   19   22   42 f   15.462   0.5988   2.4405   0.1846   2.1880   0.2547   2.7200   0.2679   14.611   0.8715   16.313   0.8213 -1.702117 1.197536 
1 1 1   19   22   43 o   6.9170   1.2430   0.5527   0.1723   0.5355   0.2391   0.5714   0.2485   6.8090   1.7470   7.0250   1.7687 -0.2159948 2.486003 
1 1 1   19   22   44 o   8.2199   0.8676   0.7220   0.1422   0.7011   0.2075   0.7404   0.1952   8.0836   1.2834   8.3561   1.1678 -0.2724924 1.735196 
1 1 1   19   22   45 o   6.2404   0.9969   0.4457   0.1206   0.4669   0.1592   0.4172   0.1848   6.4814   1.2734   5.9993   1.5342 0.4821362 1.993829 
1 1 1   19   22   46 o   9.2425   0.6779   0.9526   0.1170   1.1788   0.1550   0.6527   0.1785   10.696   0.7247   7.7887   1.1458 2.907646 1.355743 
1 1 1   19   22   47 o   7.4419   0.6979   0.5950   0.1024   0.6423   0.1378   0.5367   0.1529   7.8205   0.8812   7.0632   1.0825 0.7572403 1.395796 
1 1 1   19   22   48 o   4.6423   0.9448   0.2552   0.0940   0.2953   0.1260   0.2049   0.1410   5.0534   1.2515   4.2311   1.4157 0.8222694 1.889616 
1 1 1   19   22   49 o   7.5557   0.5747   0.6132   0.0850   0.6545   0.1120   0.5573   0.1304   7.9108   0.7078   7.2005   0.9055 0.7103539 1.149309 
1 1 1   19   22   50 o   2.9049   0.8581   0.0515   0.0829   0.0409   0.1116   0.0645   0.1236   2.7855   1.1735   3.0244   1.2522 -0.2388465 1.716112 
1 1 1   19   22   51 o   6.9540   0.5800   0.5431   0.0766   0.6862   0.1049   0.3796   0.1121   8.0739   0.6496   5.8340   0.9610 2.239845 1.159970 
1 1 1   19   22   52 o   4.8374   0.7250   0.2792   0.0687   0.3379   0.0917   0.2039   0.1039   5.5831   0.8213   4.0917   1.1950 1.491426 1.450057 
1 1 1   19   22   53 o   8.8960   0.3556   0.8263   0.0612   0.8595   0.0782   0.7739   0.0982   9.1675   0.4266   8.6245   0.5691 0.5429955 0.7112709 
1 1 1   19   22   54 o   2.2314   0.7065  -0.0140   0.0638  -0.0030   0.0809  -0.0321   0.1035   2.1819   0.9600   2.2809   1.0369 -0.9897923E-01 1.413077 
1 1 1   19   22   55 o   1.9662   0.6380  -0.0582   0.0597   0.0038   0.0830  -0.1245   0.0859   2.2492   0.9810   1.6832   0.8160 0.5659864 1.275984 
1 1 1   19   22   56 o   3.7926   0.6628   0.1644   0.0502   0.1397   0.0692   0.1918   0.0729   3.4809   0.9620   4.1044   0.9121 -0.6235228 1.325629 
1 1 1   19   22   57 o   3.7292   0.6391   0.1554   0.0471   0.1280   0.0624   0.1917   0.0718   3.3491   0.9091   4.1092   0.8986 -0.7600870 1.278235 
1 1 1   19   22   58 o   3.7403   0.6001   0.1601   0.0437   0.1756   0.0551   0.1340   0.0716   4.0759   0.6765   3.4046   0.9915 0.6712313 1.200284 
1 1 1   19   22   59 o   3.6288   0.5368   0.1372   0.0364   0.1158   0.0448   0.1788   0.0624   3.2463   0.7090   4.0113   0.8062 -0.7649522 1.073616 
1 1 1   19   22   60 o   2.3296   0.6383   0.0414   0.0432   0.0663   0.0630   0.0193   0.0593   2.5841   0.9400   2.0751   0.8637 0.5090761 1.276550 
1 1 1   19   23    0 o   48.140   0.8309   23.245   1.1299   23.245   1.1299   23.245   1.1299   48.140   1.1751   48.140   1.1751 0.000000 0.000000 
1 1 1   19   23    1 o   24.548   1.2655   6.0649   0.6206   6.4120   0.8790   5.7200   0.8763   25.252   1.7404   23.843   1.8376 1.409163 2.530938 
1 1 1   19   23    2 o   21.829   1.4824   4.8583   0.6387   4.3683   0.9525   5.2588   0.8610   20.801   2.2896   22.858   1.8835 -2.057064 2.964761 
1 1 1   19   23    3 o   50.719   0.7745   25.778   0.7853   24.785   1.1034   26.798   1.1180   49.727   1.1094   51.711   1.0810 -1.983196 1.549013 
1 1 1   19   23    4 o   18.146   1.8426   3.3021   0.6643   2.8264   0.8953   3.8847   0.9909   16.700   2.6807   19.593   2.5288 -2.892893 3.685232 
1 1 1   19   23    5 o   15.805   2.2090   2.6484   0.6773   3.0267   0.9122   2.1839   1.0109   17.283   2.6391   14.328   3.5431 2.955195 4.417965 
1 1 1   19   23    6 o   17.653   1.8388   3.1607   0.6477   3.4253   0.9192   2.8998   0.9127   18.396   2.4984   16.909   2.6987 1.486664 3.677645 
1 1 1   19   23    7 o   44.748   0.8484   20.083   0.7592   19.801   1.0753   20.364   1.0721   44.433   1.2100   45.063   1.1895 -0.6303139 1.696776 
1 1 1   19   23    8 o   19.478   1.6682   3.8387   0.6494   4.0179   0.9205   3.6612   0.9162   19.935   2.3088   19.020   2.4084 0.9147491 3.336321 
1 1 1   19   23    9 o   28.429   1.1718   8.1308   0.6654   8.6787   0.9480   7.5988   0.9341   29.377   1.6135   27.481   1.6996 1.896830 2.343525 
1 1 1   19   23   10 o   11.484   2.4459   1.3578   0.6109   1.1369   0.8459   1.5986   0.8831   10.668   3.4674   12.301   3.4506 -1.633034 4.891814 
1 1 1   19   23   11 o   17.006   1.7679   2.9293   0.6007   2.8032   0.8280   3.0694   0.8729   16.622   2.4907   17.391   2.5096 -0.7693844 3.535785 
1 1 1   19   23   12 o   12.405   2.3238   1.6335   0.5855   1.5562   0.8107   1.7178   0.8464   12.109   3.2703   12.700   3.3022 -0.5908155 4.647530 
1 1 1   19   23   13 o   26.009   1.1625   6.7951   0.6037   6.5270   0.8251   7.1039   0.8856   25.461   1.6204   26.557   1.6674 -1.095980 2.325021 
1 1 1   19   23   14 o   55.133   0.7134   30.472   0.7860   30.697   1.1366   30.265   1.0882   55.325   1.0272   54.940   0.9903 0.3848228 1.426862 
1 1 1   19   23   15 o   9.8318   2.2774   0.9633   0.5183   1.0641   0.7133   0.8505   0.7543   10.178   3.1687   9.4853   3.2720 0.6929626 4.554892 
1 1 1   19   23   16 o   25.144   1.0666   6.3697   0.5339   6.4194   0.7230   6.3100   0.7918   25.260   1.4312   25.028   1.5819 0.2327271 2.133256 
1 1 1   19   23   17 o   23.291   1.0955   5.4244   0.5081   5.0442   0.6811   5.9016   0.7631   22.380   1.5216   24.202   1.5766 -1.821163 2.191067 
1 1 1   19   23   18 o   37.549   0.7456   14.142   0.5590   14.026   0.7670   14.274   0.8162   37.388   1.0258   37.710   1.0822 -0.3223190 1.491116 
1 1 1   19   23   19 o   26.196   0.9440   6.8762   0.4934   6.5207   0.6696   7.2986   0.7298   25.461   1.3149   26.932   1.3550 -1.471004 1.888071 
1 1 1   19   23   20 o   22.579   1.0452   5.1557   0.4689   5.2937   0.6334   4.9884   0.6976   22.926   1.3815   22.232   1.5688 0.6937618 2.090405 
1 1 1   19   23   21 o   75.159   0.5648   56.637   0.8489   56.416   1.1905   56.866   1.2107   75.011   0.7935   75.307   0.8039 -0.2960587 1.129553 
1 1 1   19   23   22 o   7.5915   1.9880   0.4705   0.4068   0.6277   0.5520   0.2838   0.6016   8.1131   2.7991   7.0700   2.8239 1.043111 3.976078 
1 1 1   19   23   23 o   27.346   0.7720   7.5096   0.4219   7.1996   0.5825   7.8515   0.6118   26.754   1.0886   27.938   1.0949 -1.184036 1.543997 
1 1 1   19   23   24 o   17.247   1.1023   2.9988   0.3793   2.8008   0.5153   3.2330   0.5604   16.630   1.5493   17.864   1.5685 -1.234402 2.204656 
1 1 1   19   23   25 o   36.747   0.6002   13.556   0.4409   14.156   0.6294   12.977   0.6178   37.548   0.8382   35.946   0.8593 1.601234 1.200405 
1 1 1   19   23   26 o   39.492   0.5522   15.651   0.4356   15.524   0.6000   15.793   0.6335   39.326   0.7629   39.658   0.7987 -0.3326073 1.104489 
1 1 1   19   23   27 o   15.412   1.0965   2.4213   0.3368   2.4856   0.4615   2.3479   0.4927   15.644   1.4749   15.179   1.6229 0.4643240 2.192964 
1 1 1   19   23   28 o   35.320   0.5558   12.559   0.3903   12.764   0.5265   12.310   0.5814   35.650   0.7384   34.991   0.8308 0.6586761 1.111509 
1 1 1   19   23   29 o   15.342   1.0016   2.4053   0.3045   2.4869   0.4081   2.3029   0.4572   15.657   1.3033   15.028   1.5213 0.6291723 2.003219 
1 1 1   19   23   30 o   7.2353   1.7301   0.5270   0.2983   0.5805   0.4002   0.4601   0.4476   7.4561   2.3814   7.0145   2.5103 0.4415984 3.460136 
1 1 1   19   23   31 o   23.742   0.6478   5.7122   0.3044   5.8806   0.4063   5.4964   0.4598   24.160   0.8408   23.325   0.9856 0.8349171 1.295510 
1 1 1   19   23   32 o   13.385   1.0235   1.8581   0.2703   2.0149   0.3646   1.6668   0.4028   14.052   1.2974   12.718   1.5834 1.333688 2.047042 
1 1 1   19   23   33 o   15.305   0.8372   2.3724   0.2545   2.2705   0.3376   2.5065   0.3873   14.940   1.1298   15.671   1.2358 -0.7310467 1.674386 
1 1 1   19   23   34 o   23.640   0.5568   5.6592   0.2617   5.8460   0.3549   5.4367   0.3874   24.083   0.7369   23.198   0.8349 0.8844547 1.113558 
1 1 1   19   23   35 o   11.989   1.2922   1.5582   0.2888   1.4400   0.4695   1.6301   0.3663   11.429   2.1330   12.549   1.4593 -1.119573 2.584447 
1 1 1   19   23   36 o   13.810   0.7963   1.9403   0.2185   1.8564   0.2902   2.0501   0.3320   13.481   1.0762   14.138   1.1739 -0.6578283 1.592606 
1 1 1   19   23   37 o   12.325   0.8309   1.5546   0.2036   1.4971   0.2713   1.6286   0.3079   12.080   1.1231   12.569   1.2247 -0.4891558 1.661755 
1 1 1   19   23   38 o   13.391   0.7150   1.8303   0.1910   1.7411   0.2593   1.9362   0.2824   13.041   0.9944   13.741   1.0276 -0.7003441 1.429920 
1 1 1   19   23   39 o   8.5964   1.0057   0.8057   0.1649   0.8813   0.2193   0.7074   0.2500   9.2001   1.1919   7.9927   1.6203 1.207429 2.011443 
1 1 1   19   23   40 o   4.2208   1.1934   0.1189   0.1547   0.1753   0.2080   0.0491   0.2313   4.4662   1.6927   3.9754   1.6827 0.4907811 2.386818 
1 1 1   19   23   41 o   6.5839   1.1306   0.4971   0.1465   0.5290   0.1921   0.4527   0.2265   6.8995   1.4394   6.2682   1.7440 0.6313653 2.261279 
1 1 1   19   23   42 o   13.834   0.5284   1.9475   0.1452   1.8528   0.1927   2.0719   0.2209   13.461   0.7157   14.207   0.7774 -0.7455769 1.056702 
1 1 1   19   23   43 o   5.1587   1.1545   0.3022   0.1357   0.2322   0.1888   0.3771   0.1952   4.6407   1.6333   5.6767   1.6320 -1.035936 2.308946 
1 1 1   19   23   44 o   7.5884   0.8114   0.5953   0.1207   0.5007   0.1532   0.7500   0.1958   6.8366   1.1204   8.3402   1.1741 -1.503586 1.622889 
1 1 1   19   23   45 o   8.1043   0.7609   0.7053   0.1232   0.6700   0.1741   0.7406   0.1744   7.8869   1.1036   8.3217   1.0478 -0.4347520 1.521727 
1 1 1   19   23   46 o   9.1478   0.6800   0.9112   0.1209   1.0092   0.1600   0.7808   0.1846   9.8139   0.8152   8.4817   1.0885 1.332218 1.359932 
1 1 1   19   23   47 o   7.4908   0.6105   0.5877   0.0906   0.4898   0.1204   0.7153   0.1374   6.7698   0.8895   8.2118   0.8365 -1.441950 1.221073 
1 1 1   19   23   48 o   5.1802   0.8440   0.3126   0.0865   0.2315   0.1161   0.4137   0.1296   4.3796   1.2585   5.9809   1.1251 -1.601310 1.688090 
1 1 1   19   23   49 o   3.6778   0.8929   0.1621   0.0797   0.1763   0.1087   0.1457   0.1171   3.8103   1.2427   3.5454   1.2825 0.2648473 1.785837 
1 1 1   19   23   50 o   3.3518   0.8455   0.1249   0.0753   0.1739   0.1000   0.0608   0.1144   3.7969   1.1873   2.9067   1.2041 0.8901346 1.690971 
1 1 1   19   23   51 o   5.3935   0.6892   0.3353   0.0710   0.4341   0.1005   0.2365   0.1005   6.3452   0.7917   4.4417   1.1284 1.903514 1.378429 
1 1 1   19   23   52 o   6.6328   0.4502   0.4649   0.0588   0.4794   0.0774   0.4450   0.0903   6.7880   0.5698   6.4776   0.6972 0.3103948 0.9004243 
1 1 1   19   23   53 o   5.7948   0.4947   0.3696   0.0548   0.4354   0.0728   0.2835   0.0833   6.4719   0.5628   5.1177   0.8137 1.354157 0.9893209 
1 1 1   19   23   54 o   2.7630   0.6983   0.0734   0.0531   0.1214   0.0713   0.0136   0.0795   3.2514   0.9993   2.2745   0.9755 0.9768379 1.396508 
1 1 1   19   23   55 o   2.2568   0.6614   0.0261   0.0492   0.0392   0.0667   0.0106   0.0728   2.3399   0.9380   2.1737   0.9327 0.1661682 1.322759 
1 1 1   19   23   56 o   4.1672   0.5318   0.1892   0.0432   0.2100   0.0608   0.1680   0.0613   4.4552   0.6824   3.8793   0.8159 0.5759110 1.063693 
1 1 1   19   23   57 o   4.5980   0.4191   0.2226   0.0382   0.2475   0.0527   0.1952   0.0553   4.8872   0.5392   4.3088   0.6418 0.5783758 0.8382614 
1 1 1   19   23   58 o   2.6724   0.6675   0.0736   0.0447   0.0853   0.0638   0.0623   0.0626   2.8071   0.9520   2.5377   0.9360 0.2694421 1.335083 
1 1 1   19   23   59 o   4.4229   0.4203   0.2042   0.0371   0.1909   0.0520   0.2180   0.0530   4.2714   0.6092   4.5743   0.5793 -0.3028336 0.8406880 
1 1 1   19   24    0 o   19.734   1.4300   4.0357   0.7831   4.0357   0.7831   4.0357   0.7831   19.734   2.0223   19.734   2.0223 0.000000 0.000000 
1 1 1   19   24    1 o   46.575   0.7208   21.753   0.6713   21.312   0.9483   22.196   0.9504   46.101   1.0286   47.049   1.0100 -0.9486465 1.441534 
1 1 1   19   24    2 o   18.422   1.5052   3.4334   0.5541   3.6266   0.7912   3.2474   0.7764   18.935   2.0891   17.910   2.1675 1.024866 3.010382 
1 1 1   19   24    3 o   22.093   1.3080   4.8965   0.5752   4.6503   0.7695   5.2083   0.8659   21.473   1.7917   22.712   1.9061 -1.239050 2.616018 
1 1 1   19   24    4 o   10.761   2.3194   1.1958   0.5435   1.1213   0.7457   1.2803   0.7939   10.441   3.2377   11.080   3.3219 -0.6387682 4.638706 
1 1 1   19   24    5 o   65.462   0.6317   42.925   0.8268   42.164   1.1513   43.736   1.1882   64.864   0.8874   66.060   0.8993 -1.196022 1.263452 
1 1 1   19   24    6 f   30.542   1.0654   9.3863   0.6436   9.3817   0.8494   9.3926   0.9863   30.548   1.3902   30.537   1.6149 0.1067162E-01 2.130858 
1 1 1   19   24    7 o   19.478   1.4238   3.8335   0.5543   3.6681   0.7706   4.0109   0.7981   19.042   2.0233   19.914   2.0037 -0.8720856 2.847576 
1 1 1   19   24    8 o   32.730   0.9116   10.762   0.5967   10.651   0.8364   10.877   0.8515   32.559   1.2844   32.901   1.2940 -0.3421822 1.823236 
1 1 1   19   24    9 f   49.000   0.6991   24.079   0.6851   24.085   0.9714   24.073   0.9662   49.005   0.9912   48.994   0.9861 0.1100159E-01 1.398113 
1 1 1   19   24   10 o   45.634   0.7443   20.892   0.6790   20.942   0.9766   20.846   0.9447   45.684   1.0689   45.584   1.0362 0.9994888E-01 1.488667 
1 1 1   19   24   11 o   84.067   0.6455   70.824   1.0851   68.924   1.5182   72.807   1.5514   82.914   0.9155   85.219   0.9102 -2.304512 1.290992 
1 1 1   19   24   12 o   32.265   0.9072   10.457   0.5851   10.980   0.8386   9.9617   0.8167   33.052   1.2687   31.479   1.2972 1.572989 1.814459 
1 1 1   19   24   13 o   22.004   1.2405   4.8951   0.5448   4.5184   0.7678   5.2771   0.7731   21.143   1.8157   22.865   1.6906 -1.722277 2.480905 
1 1 1   19   24   14 o   45.821   0.6697   21.059   0.6135   21.135   0.8792   20.987   0.8566   45.900   0.9577   45.742   0.9363 0.1571121 1.339386 
1 1 1   19   24   15 o   7.0761   2.0363   0.0656   0.4799  -0.3876   0.6565   0.5857   0.7033   5.7226   2.6044   8.4296   3.1311 -2.706995 4.072637 
1 1 1   19   24   16 o   20.379   1.1942   4.2019   0.4856   4.2107   0.6648   4.1917   0.7109   20.410   1.6286   20.348   1.7469 0.6235123E-01 2.388311 
1 1 1   19   24   17 o   38.415   0.7263   14.836   0.5574   15.079   0.7738   14.575   0.8036   38.746   0.9985   38.084   1.0551 0.6622429 1.452659 
1 1 1   19   24   18 o   19.393   1.2072   3.8076   0.4678   3.7039   0.6444   3.9231   0.6801   19.118   1.6853   19.668   1.7290 -0.5507202 2.414492 
1 1 1   19   24   19 o   21.357   1.0796   4.6273   0.4587   4.7597   0.6234   4.4708   0.6775   21.705   1.4360   21.008   1.6124 0.6970005 2.159156 
1 1 1   19   24   20 o   29.023   0.8048   8.5074   0.4649   8.8018   0.6341   8.1652   0.6836   29.578   1.0720   28.467   1.2007 1.111513 1.609602 
1 1 1   19   24   21 o   14.959   1.2953   2.2972   0.3842   2.4552   0.5226   2.1114   0.5666   15.545   1.6809   14.373   1.9711 1.171890 2.590505 
1 1 1   19   24   22 o   20.473   0.9190   4.2454   0.3747   4.3638   0.5119   4.1086   0.5501   20.792   1.2310   20.153   1.3648 0.6386890 1.837904 
1 1 1   19   24   23 o   20.935   0.8639   4.3921   0.3602   3.9417   0.4859   4.9416   0.5368   19.752   1.2300   22.119   1.2134 -2.366705 1.727840 
1 1 1   19   24   24 o   16.597   1.0448   2.7896   0.3448   2.4023   0.4738   3.2259   0.5029   15.364   1.5419   17.829   1.4102 -2.465321 2.089557 
1 1 1   19   24   25 o   17.052   0.9681   2.9231   0.3281   2.7076   0.4355   3.2059   0.4990   16.339   1.3329   17.765   1.4043 -1.426414 1.936143 
1 1 1   19   24   26 o   15.327   1.0202   2.3806   0.3120   2.2235   0.4244   2.5654   0.4603   14.781   1.4356   15.874   1.4499 -1.092814 2.040364 
1 1 1   19   24   27 o   15.201   1.0208   2.3385   0.3084   2.2100   0.4097   2.5064   0.4684   14.733   1.3905   15.668   1.4948 -0.9352179 2.041555 
1 1 1   19   24   28 o   33.294   0.5412   11.180   0.3581   11.419   0.4834   10.890   0.5332   33.702   0.7172   32.887   0.8107 0.8150902 1.082408 
1 1 1   19   24   29 o   14.328   0.9720   2.1060   0.2760   2.1569   0.3692   2.0415   0.4156   14.548   1.2689   14.107   1.4729 0.4404316 1.944069 
1 1 1   19   24   30 o   23.008   0.6060   5.3770   0.2762   5.6170   0.3711   5.0792   0.4134   23.604   0.7861   22.411   0.9224 1.192688 1.211962 
1 1 1   19   24   31 o   7.6308   1.5681   0.6440   0.2547   0.7153   0.3405   0.5535   0.3837   8.0593   2.0938   7.2023   2.3348 0.8569946 3.136156 
1 1 1   19   24   32 f   11.092   1.1274   1.2796   0.2482   1.2814   0.3318   1.2773   0.3741   11.128   1.4909   11.057   1.6916 0.7086086E-01 2.254849 
1 1 1   19   24   33 o   6.5821   1.4573   0.4627   0.2247   0.6392   0.3064   0.2570   0.3307   7.5942   1.9922   5.5699   2.1275 2.024361 2.914639 
1 1 1   19   24   34 o   17.319   0.7031   3.1021   0.2381   2.8082   0.3673   3.3152   0.3127   16.562   1.1088   18.077   0.8649 -1.515556 1.406256 
1 1 1   19   24   35 o   16.766   0.5877   2.8602   0.1960   2.9320   0.2661   2.7750   0.2899   17.011   0.7822   16.522   0.8772 0.4892063 1.175345 
1 1 1   19   24   36 o   5.8179   1.3018   0.3459   0.1758   0.2014   0.2358   0.5271   0.2640   4.7966   1.8065   6.8392   1.8747 -2.042578 2.603511 
1 1 1   19   24   37 o   4.2687   1.2495   0.0910   0.1735   0.1327   0.2236   0.0280   0.2751   4.3363   1.7248   4.2012   1.8084 0.1351185 2.499023 
1 1 1   19   24   38 o   11.394   0.7176   1.3569   0.1610   1.6156   0.2268   1.0945   0.2285   12.539   0.9044   10.249   1.1145 2.289559 1.435279 
1 1 1   19   24   39 o   10.157   0.7155   1.0630   0.1443   0.9992   0.1907   1.1485   0.2207   9.8193   0.9710   10.495   1.0513 -0.6761799 1.431081 
1 1 1   19   24   40 o   4.9910   1.1763   0.2757   0.1370   0.2713   0.1831   0.2813   0.2063   4.9391   1.6134   5.0428   1.7123 -0.1037254 2.352641 
1 1 1   19   24   41 f   4.7133   1.1250   0.2464   0.1263   0.2691   0.1709   0.2191   0.1875   4.8754   1.5561   4.5512   1.6251 0.3242712 2.249976 
1 1 1   19   24   42 o   7.7534   0.7490   0.6335   0.1155   0.5858   0.1536   0.6956   0.1752   7.4320   1.0332   8.0747   1.0848 -0.6427317 1.498096 
1 1 1   19   24   43 o   12.476   0.4472   1.6041   0.1108   1.6883   0.1510   1.5056   0.1632   12.855   0.5873   12.098   0.6746 0.7566662 0.8944145 
1 1 1   19   24   44 o   17.593   0.3029   3.1373   0.1055   3.1491   0.1396   3.1216   0.1609   17.648   0.3956   17.537   0.4588 0.1105232 0.6058553 
1 1 1   19   24   45 o   4.9189   0.9516   0.2955   0.1017   0.3889   0.1376   0.1832   0.1509   5.7953   1.2249   4.0425   1.4566 1.752781 1.903143 
1 1 1   19   24   46 f   4.4270   0.9681   0.2360   0.0941   0.2006   0.1252   0.2820   0.1426   4.0897   1.3339   4.7642   1.4033 -0.6745257 1.936130 
1 1 1   19   24   47 o   4.5605   0.9377   0.2641   0.0914   0.2936   0.1239   0.2288   0.1355   4.8761   1.2614   4.2450   1.3879 0.6310301 1.875440 
1 1 1   19   24   48 o   2.8120   0.8547   0.0352   0.0866   0.0312   0.1194   0.0396   0.1257   2.7642   1.1907   2.8599   1.2265 -0.9569144E-01 1.709419 
1 1 1   19   24   49 o   6.6960   0.5531   0.4811   0.0739   0.5324   0.1074   0.4350   0.1018   7.0460   0.7618   6.3461   0.8020 0.6999211 1.106121 
1 1 1   19   24   50 o   2.5105   0.7526   0.0270   0.0654   0.0161   0.0893   0.0397   0.0962   2.3974   1.0310   2.6236   1.0966 -0.2261624 1.505183 
1 1 1   19   24   51 o   6.2479   0.4691   0.4169   0.0578   0.4693   0.0792   0.3574   0.0844   6.7065   0.5906   5.7893   0.7290 0.9171782 0.9382178 
1 1 1   19   24   52 o   3.8536   0.7007   0.1708   0.0545   0.1442   0.0739   0.2025   0.0807   3.5224   1.0014   4.1847   0.9804 -0.6623397 1.401432 
1 1 1   19   24   53 o   3.8389   0.6392   0.1714   0.0488   0.2061   0.0662   0.1304   0.0721   4.3170   0.7969   3.3608   0.9996 0.9561596 1.278321 
1 1 1   19   24   54 o   5.3017   0.4286   0.2942   0.0454   0.3014   0.0631   0.2866   0.0653   5.3752   0.5874   5.2281   0.6243 0.1470942 0.8571548 
1 1 1   19   24   55 o   2.9543   0.6504   0.0963   0.0440   0.1279   0.0621   0.0645   0.0623   3.3492   0.9052   2.5593   0.9342 0.7898436 1.300808 
1 1 1   19   24   56 o   2.5899   0.6205   0.0689   0.0388   0.0494   0.0529   0.0915   0.0570   2.3125   0.8584   2.8672   0.8962 -0.5546434 1.241013 
1 1 1   19   24   57 o   2.3159   0.6059   0.0473   0.0381   0.0257   0.0536   0.0696   0.0543   2.0599   0.8345   2.5719   0.8786 -0.5119984 1.211708 
1 1 1   19   25    0 f   11.221   2.4162   1.5821   0.6682   1.5821   0.6682   1.5821   0.6682   11.221   3.4170   11.221   3.4170 0.000000 0.000000 
1 1 1   19   25    1 o   24.540   1.0092   6.0628   0.4953   5.9370   0.6976   6.1906   0.7033   24.283   1.4364   24.798   1.4181 -0.5154743 2.018469 
1 1 1   19   25    2 o   15.251   1.7006   2.4224   0.5012   2.5712   0.6769   2.2418   0.7457   15.915   2.1267   14.586   2.6543 1.328507 3.401261 
1 1 1   19   25    3 o   22.359   1.1254   5.0523   0.5017   4.6033   0.7098   5.5007   0.7093   21.356   1.6618   23.362   1.5180 -2.006811 2.250774 
1 1 1   19   25    4 o   9.8884   2.1808   1.0078   0.4783   1.0748   0.6690   0.9377   0.6839   10.144   3.0511   9.6328   3.1168 0.5111399 4.361626 
1 1 1   19   25    5 o   23.667   1.0423   5.6087   0.4914   4.9666   0.6683   6.3640   0.7249   22.198   1.5054   25.135   1.4419 -2.937580 2.084581 
1 1 1   19   25    6 o   6.9116   2.0272   0.1270   0.4620  -0.0142   0.6362   0.2844   0.6719   6.4292   2.7583   7.3939   2.9715 -0.9647036 4.054363 
1 1 1   19   25    7 o   78.146   0.5872   61.217   0.9176   60.775   1.2841   61.679   1.3115   77.859   0.8246   78.433   0.8361 -0.5741959 1.174347 
1 1 1   19   25    8 o   35.285   0.7508   12.524   0.5290   13.015   0.7381   12.005   0.7586   36.003   1.0251   34.568   1.0973 1.435280 1.501632 
1 1 1   19   25    9 o   36.860   0.7091   13.626   0.5223   13.239   0.7212   14.053   0.7575   36.312   0.9931   37.409   1.0125 -1.097267 1.418191 
1 1 1   19   25   10 o   20.735   1.1566   4.3551   0.4790   4.5465   0.6705   4.1557   0.6845   21.209   1.5806   20.262   1.6891 0.9472313 2.313279 
1 1 1   19   25   11 o   38.495   0.7063   14.885   0.5437   14.854   0.7702   14.916   0.7677   38.454   1.0015   38.536   0.9961 -0.8212662E-01 1.412543 
1 1 1   19   25   12 o   13.384   1.7239   1.9053   0.4449   2.2679   0.6166   1.5113   0.6426   14.910   2.0675   11.857   2.7592 3.052963 3.447866 
1 1 1   19   25   13 o   13.909   1.6079   2.0101   0.4363   1.8206   0.6089   2.2100   0.6255   13.115   2.4119   14.704   2.1269 -1.589705 3.215746 
1 1 1   19   25   14 o   7.1315   2.0074   0.3010   0.4280   0.2842   0.5881   0.3201   0.6242   7.0021   2.7934   7.2610   2.8837 -0.2588601 4.014848 
1 1 1   19   25   15 o   27.198   0.8761   7.4528   0.4764   7.6860   0.6830   7.2319   0.6648   27.612   1.2368   26.783   1.2411 0.8289108 1.752124 
1 1 1   19   25   16 o   18.933   1.1467   3.6303   0.4316   4.1948   0.6259   3.1185   0.5960   20.347   1.5380   17.518   1.7011 2.829023 2.293312 
1 1 1   19   25   17 o   17.142   1.2452   3.0040   0.4248   3.3201   0.5982   2.6824   0.6034   18.074   1.6549   16.211   1.8610 1.862661 2.490441 
1 1 1   19   25   18 o   18.413   1.0882   3.4420   0.4003   3.4435   0.5802   3.4407   0.5529   18.410   1.5759   18.415   1.5011 -0.5821228E-02 2.176399 
1 1 1   19   25   19 o   39.038   0.5665   15.307   0.4421   15.297   0.6166   15.319   0.6343   39.026   0.7900   39.049   0.8121 -0.2290726E-01 1.132999 
1 1 1   19   25   20 o   23.215   0.7908   5.4527   0.3662   5.6870   0.5073   5.1978   0.5292   23.747   1.0682   22.684   1.1665 1.062757 1.581640 
1 1 1   19   25   21 o   11.111   1.6345   1.3400   0.3564   1.6199   0.4888   1.0221   0.5209   12.540   1.9488   9.6818   2.6245 2.858390 3.268954 
1 1 1   19   25   22 o   31.048   0.6343   9.7149   0.3911   9.7872   0.5239   9.6239   0.5876   31.192   0.8399   30.905   0.9506 0.2870255 1.268508 
1 1 1   19   25   23 o   19.618   0.9234   3.9187   0.3572   3.9765   0.4698   3.8395   0.5501   19.816   1.1854   19.420   1.4163 0.3961754 1.846876 
1 1 1   19   25   24 o   20.824   0.8941   4.4101   0.3717   4.6829   0.5239   4.1336   0.5275   21.484   1.2194   20.163   1.3081 1.321234 1.788287 
1 1 1   19   25   25 o   9.6565   1.5988   1.0515   0.3150   1.3330   0.4152   0.6696   0.4836   11.341   1.8307   7.9724   2.6216 3.368271 3.197561 
1 1 1   19   25   26 o   15.110   1.0128   2.4115   0.2961   2.7982   0.3958   1.9199   0.4463   16.584   1.1934   13.635   1.6367 2.949194 2.025548 
1 1 1   19   25   27 o   21.074   0.7124   4.5072   0.2967   4.5414   0.3918   4.4611   0.4544   21.190   0.9246   20.958   1.0841 0.2324409 1.424786 
1 1 1   19   25   28 o   6.6091   1.5675   0.4176   0.2705   0.6992   0.3631   0.0665   0.4055   7.9581   2.2063   5.2600   2.2272 2.698155 3.135010 
1 1 1   19   25   29 o   15.983   0.8571   2.6488   0.2693   2.8755   0.3601   2.3612   0.4057   16.808   1.0712   15.157   1.3383 1.651441 1.714144 
1 1 1   19   25   30 o   8.6698   1.3177   0.8105   0.2212   0.6872   0.2947   0.9695   0.3347   7.9018   1.8878   9.4377   1.8389 -1.535873 2.635372 
1 1 1   19   25   31 o   27.900   0.4447   7.8654   0.2474   8.2964   0.3436   7.4012   0.3565   28.706   0.5984   27.094   0.6579 1.611973 0.8893312 
1 1 1   19   25   32 o   12.597   0.7654   1.6256   0.1913   1.6270   0.2553   1.6239   0.2889   12.622   1.0114   12.573   1.1490 0.4965115E-01 1.530756 
1 1 1   19   25   33 o   8.1300   1.3326   0.7367   0.2101   0.7698   0.3282   0.7138   0.2736   8.2368   2.0075   8.0232   1.7531 0.2136049 2.665219 
1 1 1   19   25   34 o   24.228   0.4180   5.8775   0.2013   5.5014   0.2674   6.3695   0.3058   23.348   0.5726   25.108   0.6090 -1.759537 0.8359136 
1 1 1   19   25   35 f   9.6976   0.8924   1.0087   0.1689   1.1726   0.2299   0.8168   0.2488   10.633   1.0812   8.7620   1.4199 1.871218 1.784725 
1 1 1   19   25   36 o   7.7366   1.1021   0.6886   0.1618   0.7799   0.2072   0.5458   0.2591   8.6138   1.2024   6.8595   1.8473 1.754292 2.204187 
1 1 1   19   25   37 o   15.701   0.4921   2.5444   0.1525   2.8307   0.2083   2.2138   0.2239   16.694   0.6240   14.708   0.7611 1.986276 0.9841391 
1 1 1   19   25   38 o   15.028   0.4676   2.3242   0.1389   2.4731   0.1868   2.1402   0.2077   15.598   0.5989   14.459   0.7183 1.139147 0.9352467 
1 1 1   19   25   39 o   10.300   0.7847   1.1834   0.1520   0.9012   0.2394   1.3739   0.1967   9.0943   1.3162   11.506   0.8548 -2.411679 1.569410 
1 1 1   19   25   40 o   8.6417   0.6965   0.7782   0.1196   0.6887   0.1588   0.8953   0.1817   8.0766   0.9833   9.2068   0.9866 -1.130210 1.392951 
1 1 1   19   25   41 o   4.0559   1.0347   0.1710   0.1100   0.2209   0.1478   0.1091   0.1647   4.4148   1.4492   3.6970   1.4771 0.7177780 2.069306 
1 1 1   19   25   42 f   8.3929   0.6549   0.7499   0.1078   0.7601   0.1402   0.7350   0.1685   8.5145   0.8231   8.2713   1.0188 0.2431536 1.309751 
1 1 1   19   25   43 o   6.8219   0.7717   0.5463   0.0963   0.6935   0.1293   0.3626   0.1444   8.1123   0.7967   5.5314   1.3218 2.580900 1.543308 
1 1 1   19   25   44 o   3.1199   0.9130   0.0674   0.0930   0.0726   0.1285   0.0616   0.1348   3.1318   1.2839   3.1080   1.2984 0.2379990E-01 1.825980 
1 1 1   19   25   45 o   5.7979   0.7217   0.3830   0.0811   0.3905   0.1091   0.3736   0.1214   5.9554   0.9158   5.6405   1.1155 0.3148527 1.443300 
1 1 1   19   25   46 o   6.0682   0.6685   0.4217   0.0767   0.4842   0.1035   0.3454   0.1143   6.7139   0.7707   5.4224   1.0925 1.291584 1.336974 
1 1 1   19   25   47 o   7.8960   0.4714   0.6585   0.0740   0.6621   0.0993   0.6539   0.1108   7.9458   0.6250   7.8461   0.7060 0.9974432E-01 0.9428782 
1 1 1   19   25   48 o   2.8307   0.7961   0.0599   0.0709   0.1128   0.0976   0.0008   0.1031   3.2130   1.1700   2.4483   1.0798 0.7646234 1.592149 
1 1 1   19   25   49 o   3.6364   0.7809   0.1583   0.0643   0.2003   0.0863   0.1057   0.0965   4.1274   1.0441   3.1454   1.1615 0.9820013 1.561861 
1 1 1   19   25   50 o   2.0950   0.6760  -0.0490   0.0648   0.0070   0.0908  -0.1072   0.0926   2.3555   1.0265   1.8346   0.8799 0.5208907 1.352022 
1 1 1   19   25   51 o   3.1623   0.7573   0.1114   0.0572   0.1311   0.0834   0.0939   0.0787   3.3636   1.0886   2.9609   1.0532 0.4027491 1.514647 
1 1 1   19   25   52 o   2.4484   0.6841   0.0458   0.0496   0.0329   0.0671   0.0615   0.0738   2.2866   0.9308   2.6101   1.0027 -0.3235474 1.368172 
1 1 1   19   25   53 o   2.4615   0.6645   0.0502   0.0471   0.0794   0.0658   0.0196   0.0673   2.7458   0.9648   2.1771   0.9139 0.5687249 1.328950 
1 1 1   19   25   54 o   2.8492   0.6655   0.0891   0.0441   0.0845   0.0624   0.0937   0.0622   2.7931   0.9421   2.9052   0.9403 -0.1120245 1.331031 
1 1 1   19   25   55 o   2.6651   0.6333   0.0754   0.0405   0.0572   0.0576   0.0931   0.0568   2.4424   0.8982   2.8879   0.8930 -0.4454615 1.266587 
1 1 1   19   25   56 o   2.0105   0.5835   0.0206   0.0377   0.0118   0.0528   0.0297   0.0538   1.9173   0.8074   2.1037   0.8426 -0.1864564 1.167006 
1 1 1   19   26    0 o   15.174   1.4398   2.4474   0.6006   2.4474   0.6006   2.4474   0.6006   15.174   2.0361   15.174   2.0361 0.000000 0.000000 
1 1 1   19   26    1 o   18.870   1.1591   3.6348   0.4330   4.1872   0.6094   3.0714   0.6155   20.349   1.4974   17.390   1.7696 2.959082 2.318131 
1 1 1   19   26    2 o   18.674   1.1722   3.5589   0.4341   3.7689   0.5886   3.3083   0.6428   19.302   1.5246   18.046   1.7810 1.255857 2.344487 
1 1 1   19   26    3 o   30.575   0.7629   9.4010   0.4664   9.7006   0.6650   9.1109   0.6543   31.056   1.0707   30.095   1.0871 0.9614429 1.525825 
1 1 1   19   26    4 o   12.770   1.7361   1.7312   0.4272   1.7927   0.6136   1.6733   0.5951   12.996   2.4506   12.545   2.4598 0.4508314 3.472149 
1 1 1   19   26    5 o   21.006   1.0119   4.4514   0.4247   4.2808   0.5852   4.6413   0.6174   20.583   1.4216   21.429   1.4405 -0.8461685 2.023835 
1 1 1   19   26    6 f   8.2304   2.0077   0.6520   0.4016   0.6443   0.5668   0.6597   0.5692   8.1969   2.8354   8.2638   2.8431 -0.6694412E-01 4.015310 
1 1 1   19   26    7 o   7.4506   1.9635   0.4022   0.4212   0.7494   0.5551  -0.0693   0.6468   8.5942   2.8087   6.3069   2.7445 2.287307 3.926986 
1 1 1   19   26    8 o   25.955   0.8286   6.8045   0.4290   7.1327   0.5957   6.4508   0.6185   26.616   1.1190   25.295   1.2225 1.320847 1.657289 
1 1 1   19   26    9 o   22.712   0.8900   5.2195   0.4029   5.4516   0.5561   4.9629   0.5846   23.254   1.1957   22.169   1.3186 1.085953 1.780053 
1 1 1   19   26   10 o   21.099   0.9406   4.4998   0.3958   4.5207   0.5404   4.4757   0.5813   21.160   1.2768   21.038   1.3816 0.1226444 1.881284 
1 1 1   19   26   11 o   34.408   0.6334   11.867   0.4353   11.278   0.5974   12.533   0.6356   33.501   0.8917   35.314   0.9000 -1.812393 1.266892 
1 1 1   19   26   12 o   24.654   0.7941   6.1248   0.3909   6.0755   0.5363   6.1805   0.5708   24.554   1.0922   24.754   1.1530 -0.2003517 1.588134 
1 1 1   19   26   13 o   28.535   0.6996   8.1994   0.3991   8.2901   0.5581   8.1045   0.5709   28.700   0.9723   28.370   1.0062 0.3295708 1.399152 
1 1 1   19   26   14 o   18.359   1.0226   3.4238   0.3752   3.2830   0.5329   3.5621   0.5282   17.978   1.4821   18.740   1.4094 -0.7627144 2.045226 
1 1 1   19   26   15 o   13.236   1.3901   1.8062   0.3670   1.9464   0.5181   1.6648   0.5200   13.769   1.8815   12.704   2.0468 1.065129 2.780166 
1 1 1   19   26   16 o   6.7355   1.7482   0.2645   0.3476   0.7397   0.4932  -0.2042   0.4899   8.3767   2.6403   5.0943   2.2920 3.282396 3.496347 
1 1 1   19   26   17 o   16.406   1.1011   2.7810   0.3536   3.4275   0.5005   2.1364   0.4998   18.373   1.3620   14.438   1.7306 3.934375 2.202284 
1 1 1   19   26   18 o   9.7281   1.6893   1.0543   0.3290   1.2378   0.4373   0.8150   0.4994   10.752   2.1087   8.7040   2.6398 2.048183 3.378605 
1 1 1   19   26   19 o   29.109   0.6770   8.5366   0.3939   8.8204   0.5682   8.2741   0.5466   29.573   0.9607   28.645   0.9541 0.9288273 1.353975 
1 1 1   19   26   20 o   10.256   1.7430   1.1496   0.3548   0.9581   0.4875   1.3652   0.5173   9.3326   2.5432   11.180   2.3841 -1.847482 3.485937 
1 1 1   19   26   21 o   6.4616   1.7751   0.2910   0.3333   0.1378   0.4596   0.4610   0.4841   5.8273   2.4136   7.0959   2.6037 -1.268569 3.550279 
1 1 1   19   26   22 o   5.3222   1.6133  -0.0002   0.3120   0.1557   0.4423  -0.1547   0.4402   5.7819   2.3782   4.8626   2.1807 0.9192195 3.226684 
1 1 1   19   26   23 o   17.582   0.8707   3.1996   0.3012   3.5669   0.4083   2.7611   0.4462   18.742   1.0893   16.421   1.3586 2.321276 1.741356 
1 1 1   19   26   24 o   22.814   0.6799   5.2696   0.3102   5.1569   0.4339   5.3873   0.4436   22.565   0.9615   23.063   0.9617 -0.4984455 1.359890 
1 1 1   19   26   25 o   13.473   0.9877   1.8618   0.2641   1.8236   0.3509   1.9116   0.4011   13.335   1.3156   13.610   1.4737 -0.2750769 1.975454 
1 1 1   19   26   26 o   14.809   0.8813   2.2339   0.2600   2.1007   0.3493   2.3992   0.3893   14.325   1.2194   15.293   1.2728 -0.9682531 1.762661 
1 1 1   19   26   27 o   26.105   0.5396   6.8796   0.2784   6.8544   0.3663   6.9140   0.4283   26.068   0.7026   26.141   0.8192 -0.7271385E-01 1.079218 
1 1 1   19   26   28 o   15.952   0.7418   2.5911   0.2339   2.5526   0.3071   2.6441   0.3609   15.836   0.9695   16.069   1.1229 -0.2331629 1.483559 
1 1 1   19   26   29 o   5.3606   1.4335   0.2488   0.2116   0.2989   0.2808   0.1829   0.3219   5.5502   1.9882   5.1711   2.0655 0.3790140 2.866934 
1 1 1   19   26   30 o   10.030   1.0772   1.0848   0.2073   1.1634   0.2767   0.9845   0.3128   10.577   1.3082   9.4823   1.7118 1.094733 2.154449 
1 1 1   19   26   31 o   14.165   0.7309   2.0754   0.2051   2.1561   0.2754   1.9749   0.3073   14.507   0.9493   13.823   1.1116 0.6844044 1.461828 
1 1 1   19   26   32 o   15.192   0.6185   2.3699   0.1873   2.5062   0.2599   2.2227   0.2701   15.666   0.8295   14.719   0.9176 0.9468098 1.236959 
1 1 1   19   26   33 o   5.0119   1.2924   0.2503   0.1687   0.2728   0.2275   0.2227   0.2514   5.1121   1.7936   4.9116   1.8611 0.2005467 2.584745 
1 1 1   19   26   34 o   13.813   0.5883   1.9658   0.1611   2.0210   0.2158   1.8965   0.2420   14.059   0.7676   13.567   0.8918 0.4921894 1.176649 
1 1 1   19   26   35 o   9.7722   0.8145   1.0250   0.1535   1.0770   0.1964   0.9435   0.2459   10.174   0.9652   9.3701   1.3122 0.8042479 1.628923 
1 1 1   19   26   36 o   4.8035   1.1579   0.2407   0.1350   0.1605   0.1792   0.3460   0.2054   4.1532   1.5719   5.4537   1.7007 -1.300429 2.315894 
1 1 1   19   26   37 o   4.8939   1.1415   0.2729   0.1293   0.2731   0.1747   0.2726   0.1923   4.8880   1.5744   4.8998   1.6533 -0.1186943E-01 2.282971 
1 1 1   19   26   38 o   3.5759   1.0367   0.0824   0.1181   0.0922   0.1577   0.0699   0.1782   3.5694   1.4374   3.5824   1.4944 -0.1306915E-01 2.073481 
1 1 1   19   26   39 o   7.7248   0.7220   0.6399   0.1106   0.6602   0.1487   0.6148   0.1654   7.8997   0.9411   7.5500   1.0953 0.3497281 1.444061 
1 1 1   19   26   40 o   9.6683   0.5460   0.9810   0.1046   1.0200   0.1406   0.9326   0.1565   9.9168   0.7091   9.4198   0.8305 0.4969521 1.092002 
1 1 1   19   26   41 o   3.4191   0.9370   0.1040   0.0945   0.1550   0.1282   0.0432   0.1400   3.7604   1.3436   3.0778   1.3063 0.6825507 1.873913 
1 1 1   19   26   42 o   2.7668   0.8554   0.0118   0.0894   0.0061   0.1213   0.0185   0.1322   2.6877   1.1790   2.8458   1.2396 -0.1581812 1.710701 
1 1 1   19   26   43 o   5.5350   0.7888   0.3688   0.0847   0.4474   0.1147   0.2744   0.1256   6.3821   0.8983   4.6879   1.2970 1.694212 1.577664 
1 1 1   19   26   44 o   6.6900   0.5799   0.4846   0.0774   0.4781   0.1055   0.4922   0.1139   6.6586   0.7921   6.7215   0.8472 -0.6283665E-01 1.159800 
1 1 1   19   26   45 o   2.7637   0.8105   0.0507   0.0737   0.0596   0.1007   0.0405   0.1080   2.7994   1.1403   2.7280   1.1521 0.7136726E-01 1.620952 
1 1 1   19   26   46 o   3.8963   0.7992   0.1789   0.0676   0.1291   0.0928   0.2353   0.0986   3.3522   1.1482   4.4403   1.1121 -1.088083 1.598500 
1 1 1   19   26   47 o   4.7178   0.6882   0.2624   0.0635   0.3313   0.0862   0.1809   0.0938   5.5507   0.7765   3.8848   1.1363 1.665872 1.376301 
1 1 1   19   26   48 o   3.7281   0.7405   0.1623   0.0576   0.1425   0.0790   0.1848   0.0842   3.4939   1.0476   3.9623   1.0467 -0.4684429 1.480933 
1 1 1   19   26   49 o   5.8259   0.4445   0.3564   0.0516   0.3606   0.0708   0.3517   0.0756   5.8736   0.6023   5.7782   0.6538 0.9540272E-01 0.8889613 
1 1 1   19   26   50 o   2.0949   0.6549  -0.0180   0.0559   0.0260   0.0785  -0.0632   0.0796   2.3543   0.9877   1.8356   0.8603 0.5187765 1.309859 
1 1 1   19   26   51 o   4.6970   0.5216   0.2348   0.0489   0.2158   0.0672   0.2562   0.0713   4.4911   0.7484   4.9029   0.7267 -0.4118180 1.043118 
1 1 1   19   26   52 o   2.4202   0.6786   0.0444   0.0492   0.0317   0.0697   0.0571   0.0696   2.3054   0.9455   2.5350   0.9737 -0.2295780 1.357222 
1 1 1   19   26   53 o   2.0186   0.6367  -0.0140   0.0521  -0.0052   0.0704  -0.0246   0.0774   2.0325   0.8947   2.0048   0.9060 0.2764487E-01 1.273337 
1 1 1   19   26   54 o   2.0395   0.6031   0.0148   0.0417  -0.0045   0.0598   0.0331   0.0583   1.8873   0.8276   2.1917   0.8775 -0.3044341 1.206219 
1 1 1   19   27    0 o   18.845   1.0014   3.6359   0.5278   3.6359   0.5278   3.6359   0.5278   18.845   1.4162   18.845   1.4162 0.000000 0.000000 
1 1 1   19   27    1 o   7.9876   1.8723   0.6467   0.3488   0.6354   0.4963   0.6577   0.4903   7.9446   2.6559   8.0306   2.6397 -0.8599567E-01 3.744546 
1 1 1   19   27    2 o   10.325   1.7278   1.1532   0.3516   1.1481   0.4934   1.1584   0.5013   10.304   2.4306   10.345   2.4563 -0.4117584E-01 3.455604 
1 1 1   19   27    3 o   31.453   0.6747   9.9384   0.4214   9.8006   0.5617   10.116   0.6374   31.215   0.8998   31.690   1.0057 -0.4751129 1.349492 
1 1 1   19   27    4 o   29.754   0.6877   8.9142   0.4091   9.1443   0.5798   8.6860   0.5774   30.138   0.9619   29.369   0.9831 0.7694321 1.375354 
1 1 1   19   27    5 o   23.283   0.8129   5.4724   0.3784   5.2528   0.5307   5.6994   0.5395   22.805   1.1636   23.761   1.1354 -0.9553738 1.625761 
1 1 1   19   27    6 o   32.779   0.6259   10.797   0.4101   10.490   0.5680   11.131   0.5926   32.294   0.8795   33.263   0.8907 -0.9694214 1.251755 
1 1 1   19   27    7 o   28.074   0.6955   7.9431   0.3902   8.0219   0.5421   7.8584   0.5621   28.223   0.9603   27.925   1.0064 0.2988663 1.391070 
1 1 1   19   27    8 o   28.584   0.7249   8.2396   0.4077   8.2471   0.5311   8.2290   0.6360   28.621   0.9278   28.548   1.1140 0.7363892E-01 1.449771 
1 1 1   19   27    9 o   7.2082   1.8217   0.4796   0.3331   0.4134   0.4629   0.5506   0.4796   6.8992   2.5447   7.5172   2.6074 -0.6179800 3.643356 
1 1 1   19   27   10 o   5.7124   1.6904   0.0562   0.3292  -0.1186   0.4542   0.2495   0.4777   5.0892   2.2527   6.3357   2.5208 -1.246446 3.380703 
1 1 1   19   27   11 o   6.3237   1.7462   0.2520   0.3247   0.0909   0.4465   0.4329   0.4731   5.6456   2.3611   7.0017   2.5733 -1.356131 3.492364 
1 1 1   19   27   12 o   7.0253   1.7737   0.4458   0.3236   0.6300   0.4479   0.2448   0.4679   7.7862   2.5227   6.2645   2.4940 1.521759 3.547335 
1 1 1   19   27   13 o   13.120   1.1989   1.7588   0.3139   1.6184   0.4285   1.9215   0.4611   12.555   1.7064   13.685   1.6846 -1.129642 2.397835 
1 1 1   19   27   14 o   8.7000   1.6948   0.8259   0.3050   0.8974   0.4239   0.7490   0.4394   9.0697   2.3257   8.3304   2.4659 0.7393589 3.389602 
1 1 1   19   27   15 o   16.018   0.9604   2.6326   0.3054   2.8757   0.4214   2.3639   0.4431   16.824   1.2524   15.212   1.4564 1.612308 1.920844 
1 1 1   19   27   16 f   16.109   1.0409   2.7168   0.3266   3.2685   0.4503   2.1040   0.4746   17.925   1.2560   14.292   1.6603 3.633556 2.081823 
1 1 1   19   27   17 o   24.938   0.6868   6.3176   0.3406   6.6528   0.4660   5.9330   0.4991   25.669   0.9076   24.207   1.0309 1.462111 1.373545 
1 1 1   19   27   18 o   19.021   0.9294   3.7064   0.3516   3.8004   0.4768   3.5945   0.5206   19.310   1.2347   18.732   1.3895 0.5774269 1.858846 
1 1 1   19   27   19 o   34.010   0.5889   11.673   0.4005   11.868   0.5695   11.482   0.5635   34.292   0.8303   33.729   0.8353 0.5628471 1.177774 
1 1 1   19   27   20 o   6.3136   1.7006   0.3158   0.3031   0.1725   0.4216   0.4691   0.4360   5.7040   2.3300   6.9231   2.4778 -1.219112 3.401190 
1 1 1   19   27   21 o   4.8908   1.5244  -0.0729   0.2926   0.0271   0.4023  -0.1853   0.4265   5.1105   2.1930   4.6712   2.1180 0.4392834 3.048776 
1 1 1   19   27   22 o   13.318   1.0171   1.8361   0.2683   1.8651   0.3577   1.7987   0.4059   13.470   1.3277   13.166   1.5413 0.3039484 2.034279 
1 1 1   19   27   23 o   13.717   0.9558   1.9405   0.2620   2.0555   0.3735   1.8292   0.3675   14.126   1.3221   13.308   1.3806 0.8179722 1.911559 
1 1 1   19   27   24 o   5.2035   1.4945   0.1473   0.2460   0.2441   0.3494   0.0522   0.3463   5.5811   2.1737   4.8259   2.0515 0.7552247 2.988952 
1 1 1   19   27   25 o   14.200   0.8529   2.0746   0.2415   2.2873   0.3456   1.8716   0.3376   14.927   1.1577   13.473   1.2528 1.454345 1.705809 
1 1 1   19   27   26 o   9.4954   1.1638   0.9625   0.2162   1.0303   0.3178   0.9040   0.2951   9.8791   1.6084   9.1118   1.6825 0.7673540 2.327635 
1 1 1   19   27   27 o   5.6925   1.2413   0.2489   0.1873  -0.0761   0.2499   0.6654   0.2829   3.6864   1.6484   7.6987   1.8563 -4.012397 2.482560 
1 1 1   19   27   28 o   7.0583   1.2643   0.5529   0.1784   0.4690   0.2376   0.6613   0.2702   6.4574   1.7825   7.6593   1.7935 -1.201952 2.528617 
1 1 1   19   27   29 o   16.416   0.5580   2.7516   0.1827   2.8191   0.2512   2.6757   0.2662   16.644   0.7545   16.189   0.8222 0.4552650 1.115909 
1 1 1   19   27   30 o   10.084   0.8363   1.0693   0.1675   1.1084   0.2269   1.0224   0.2483   10.319   1.0995   9.8497   1.2603 0.4692802 1.672543 
1 1 1   19   27   31 o   11.677   0.7446   1.4096   0.1731   1.3132   0.2314   1.5321   0.2608   11.238   1.0294   12.117   1.0762 -0.8790445 1.489210 
1 1 1   19   27   32 o   8.1016   1.0100   0.7133   0.1591   0.6073   0.2136   0.8454   0.2385   7.3417   1.5063   8.8615   1.3458 -1.519829 2.019935 
1 1 1   19   27   33 o   13.232   0.5783   1.8352   0.1500   2.0132   0.2005   1.6085   0.2262   14.021   0.7149   12.443   0.9091 1.578540 1.156519 
1 1 1   19   27   34 o   7.8771   0.9253   0.6707   0.1413   0.5626   0.1870   0.8146   0.2158   7.0712   1.3713   8.6830   1.2426 -1.611744 1.850517 
1 1 1   19   27   35 o   3.7371   1.0794   0.0633   0.1316  -0.0357   0.1745   0.1937   0.2003   3.0816   1.3777   4.3926   1.6621 -1.310985 2.158887 
1 1 1   19   27   36 o   4.1238   1.1132   0.1662   0.1273   0.1691   0.1706   0.1624   0.1912   4.1043   1.5387   4.1433   1.6091 -0.3901148E-01 2.226416 
1 1 1   19   27   37 o   6.6122   0.8761   0.5073   0.1105   0.6232   0.1498   0.3689   0.1637   7.6459   0.9795   5.5785   1.4528 2.067447 1.752156 
1 1 1   19   27   38 o   4.8997   0.9867   0.2894   0.1032   0.3378   0.1399   0.2317   0.1527   5.3636   1.3128   4.4357   1.4734 0.9279160 1.973452 
1 1 1   19   27   39 o   3.5565   0.9488   0.1079   0.0971   0.0207   0.1309   0.2149   0.1449   2.8710   1.2416   4.2421   1.4351 -1.371159 1.897661 
1 1 1   19   27   40 o   16.211   0.3622   2.6925   0.1113   2.7348   0.1910   2.6708   0.1370   16.236   0.5881   16.187   0.4231 0.4962540E-01 0.7244499 
1 1 1   19   27   41 o   2.8229   0.8509   0.0409   0.0847   0.0543   0.1152   0.0252   0.1250   2.8699   1.1996   2.7759   1.2072 0.9391522E-01 1.701874 
1 1 1   19   27   42 o   3.2653   0.8739   0.1124   0.0793   0.1372   0.1087   0.0844   0.1159   3.4565   1.2373   3.0740   1.2346 0.3825755 1.747893 
1 1 1   19   27   43 o   4.8504   0.8014   0.2738   0.0766   0.2086   0.1010   0.3621   0.1175   4.1491   1.1680   5.5516   1.0976 -1.402557 1.602789 
1 1 1   19   27   44 o   6.0188   0.5786   0.3907   0.0694   0.3718   0.0934   0.4139   0.1037   5.8701   0.7956   6.1674   0.8404 -0.2973070 1.157278 
1 1 1   19   27   45 o   2.9109   0.8006   0.0794   0.0669   0.0782   0.0915   0.0808   0.0980   2.8803   1.1141   2.9415   1.1501 -0.6113768E-01 1.601236 
1 1 1   19   27   46 o   6.4596   0.4584   0.4391   0.0591   0.4391   0.0812   0.4392   0.0862   6.4691   0.6280   6.4502   0.6681 0.1889133E-01 0.9168631 
1 1 1   19   27   47 o   6.3591   0.4318   0.4214   0.0548   0.3858   0.0750   0.4622   0.0803   6.0690   0.6175   6.6493   0.6036 -0.5802836 0.8635305 
1 1 1   19   27   48 o   3.8048   0.7048   0.1671   0.0547   0.1364   0.0751   0.2017   0.0799   3.4288   1.0204   4.1807   0.9726 -0.7518516 1.409659 
1 1 1   19   27   49 o   2.4362   0.6917   0.0421   0.0515   0.0291   0.0710   0.0567   0.0749   2.2979   0.9499   2.5745   1.0057 -0.2766013 1.383324 
1 1 1   19   27   50 o   2.2330   0.6671   0.0184   0.0514   0.0035   0.0756   0.0313   0.0702   2.1583   0.9387   2.3077   0.9481 -0.1493168 1.334224 
1 1 1   19   27   51 o   3.0303   0.6481   0.0985   0.0455   0.0506   0.0625   0.1523   0.0662   2.4100   0.9238   3.6506   0.9092 -1.240620 1.296137 
1 1 1   19   27   52 o   4.1331   0.5408   0.1878   0.0434   0.2142   0.0603   0.1593   0.0624   4.5047   0.6688   3.7614   0.8499 0.7432795 1.081521 
1 1 1   19   28    0 o   23.508   0.8185   5.6015   0.5415   5.6015   0.5415   5.6015   0.5415   23.508   1.1576   23.508   1.1576 0.000000 0.000000 
1 1 1   19   28    1 o   13.920   1.2165   1.9997   0.3364   1.7349   0.4746   2.2669   0.4769   12.965   1.8305   14.874   1.6029 -1.909185 2.433084 
1 1 1   19   28    2 o   12.093   1.4113   1.5385   0.3340   1.6280   0.4747   1.4507   0.4699   12.545   1.8920   11.642   2.0945 0.9034243 2.822553 
1 1 1   19   28    3 o   8.4937   1.7625   0.7811   0.3269   0.9817   0.4539   0.5649   0.4713   9.4683   2.3943   7.5190   2.5870 1.949338 3.524985 
1 1 1   19   28    4 o   16.778   1.0373   2.9365   0.3396   3.2786   0.4524   2.4950   0.5141   17.967   1.2591   15.588   1.6489 2.379072 2.074647 
1 1 1   19   28    5 o   11.137   1.4749   1.3128   0.3211   1.4988   0.4645   1.1427   0.4443   12.020   1.9322   10.254   2.2287 1.765411 2.949702 
1 1 1   19   28    6 o   22.864   0.7395   5.2960   0.3373   5.7225   0.4764   4.8672   0.4776   23.800   1.0008   21.929   1.0890 1.871187 1.479022 
1 1 1   19   28    7 o   10.740   1.4723   1.2405   0.3045   1.1613   0.4224   1.3262   0.4393   10.367   2.1105   11.114   2.0535 -0.7478304 2.944677 
1 1 1   19   28    8 o   14.853   1.0882   2.2644   0.3214   2.2753   0.4332   2.2511   0.4795   14.913   1.4524   14.793   1.6208 0.1203985 2.176310 
1 1 1   19   28    9 o   26.722   0.6205   7.1986   0.3314   7.0850   0.4588   7.3226   0.4792   26.505   0.8655   26.939   0.8895 -0.4342785 1.241040 
1 1 1   19   28   10 o   14.265   1.0438   2.0893   0.2963   1.8359   0.4144   2.3546   0.4240   13.360   1.5508   15.170   1.3974 -1.809773 2.087518 
1 1 1   19   28   11 o   11.650   1.2408   1.4115   0.2880   1.5490   0.4080   1.2748   0.4067   12.237   1.6672   11.062   1.8381 1.175456 2.481590 
1 1 1   19   28   12 o   9.9094   1.5506   1.0718   0.3001   0.8782   0.4111   1.2926   0.4391   8.9072   2.2942   10.912   2.0867 -2.004423 3.101213 
1 1 1   19   28   13 o   5.0257   1.5511  -0.0372   0.2953   0.0178   0.4041  -0.1003   0.4328   5.1095   2.1953   4.9419   2.1918 0.1675372 3.102160 
1 1 1   19   28   14 o   17.938   0.9109   3.2887   0.3260   3.2531   0.4444   3.3302   0.4796   17.846   1.2451   18.029   1.3300 -0.1836090 1.821881 
1 1 1   19   28   15 o   10.588   1.4723   1.2183   0.2998   1.1415   0.4048   1.3115   0.4461   10.224   2.0520   10.953   2.1118 -0.7288666 2.944591 
1 1 1   19   28   16 o   13.824   1.0816   2.0561   0.2861   2.4988   0.3854   1.5121   0.4272   15.631   1.2327   12.016   1.7776 3.615066 2.163186 
1 1 1   19   28   17 o   7.7171   1.5699   0.6611   0.2756   0.9483   0.3738   0.3190   0.4080   9.2663   2.0698   6.1678   2.3609 3.098539 3.139781 
1 1 1   19   28   18 o   14.198   0.9075   2.1230   0.2500   2.3635   0.3295   1.7965   0.3839   15.225   1.0820   13.170   1.4573 2.054127 1.815095 
1 1 1   19   28   19 o   10.238   1.1827   1.1265   0.2332   1.2188   0.3150   1.0146   0.3469   10.837   1.4536   9.6387   1.8661 1.198006 2.365376 
1 1 1   19   28   20 o   6.8169   1.4667   0.5138   0.2198   0.5824   0.2959   0.4294   0.3283   7.2412   1.9847   6.3927   2.1602 0.8485122 2.933499 
1 1 1   19   28   21 o   17.658   0.6434   3.1792   0.2265   3.3533   0.3146   2.9915   0.3265   18.176   0.8654   17.141   0.9524 1.035343 1.286864 
1 1 1   19   28   22 o   9.5014   1.1498   0.9653   0.2118   0.9561   0.2819   0.9772   0.3209   9.5563   1.4749   9.4466   1.7642 0.1097240 2.299532 
1 1 1   19   28   23 f   6.0457   1.3968   0.3740   0.2095   0.5862   0.2926   0.1505   0.3002   7.2024   1.9735   4.8890   1.9772 2.313479 2.793564 
1 1 1   19   28   24 o   9.4942   1.0532   0.9517   0.1996   0.8951   0.2725   1.0173   0.2932   9.1934   1.4819   9.7951   1.4968 -0.6017151 2.106317 
1 1 1   19   28   25 o   5.8948   1.3841   0.3827   0.1924   0.4379   0.2622   0.3184   0.2832   6.2253   1.9178   5.5643   1.9962 0.6610174 2.768180 
1 1 1   19   28   26 o   18.494   0.5435   3.4982   0.1997   3.6080   0.2697   3.3652   0.2969   18.839   0.7159   18.149   0.8181 0.6900158 1.087099 
1 1 1   19   28   27 o   4.4227   1.2858   0.0987   0.1863  -0.0038   0.2587   0.2091   0.2686   3.9441   1.7258   4.9014   1.9064 -0.9572792 2.571541 
1 1 1   19   28   28 o   9.5211   0.9521   0.9696   0.1812   0.9478   0.2520   0.9929   0.2608   9.4139   1.3386   9.6283   1.3542 -0.2143974 1.904160 
1 1 1   19   28   29 o   6.8185   1.2358   0.5475   0.1711   0.6415   0.2390   0.4487   0.2451   7.4680   1.6449   6.1690   1.8448 1.298970 2.471581 
1 1 1   19   28   30 o   4.8342   1.2126   0.2275   0.1558   0.3848   0.2256   0.0842   0.2153   5.7200   1.7824   3.9484   1.6447 1.771575 2.425286 
1 1 1   19   28   31 o   4.8221   1.1931   0.2461   0.1527   0.0876   0.2288   0.3736   0.2051   4.0182   1.6858   5.6259   1.6889 -1.607718 2.386241 
1 1 1   19   28   32 o   9.2031   0.7268   0.9145   0.1308   1.0499   0.1780   0.7553   0.1930   10.025   0.8876   8.3813   1.1511 1.643516 1.453542 
1 1 1   19   28   33 o   5.9758   1.0463   0.4186   0.1240   0.4149   0.1670   0.4231   0.1851   5.9788   1.4165   5.9727   1.5403 0.6153584E-02 2.092579 
1 1 1   19   28   34 o   8.5853   0.7304   0.8189   0.1198   0.9607   0.1587   0.6311   0.1826   9.5848   0.8278   7.5857   1.2035 1.999143 1.460727 
1 1 1   19   28   35 o   9.7411   0.5796   1.0040   0.1120   1.0944   0.1540   0.9025   0.1631   10.247   0.7513   9.2348   0.8829 1.012568 1.159288 
1 1 1   19   28   36 o   9.1603   0.6124   0.9064   0.1096   0.9718   0.1442   0.8172   0.1685   9.6270   0.7491   8.6936   0.9690 0.9333744 1.224798 
1 1 1   19   28   37 o   6.5889   0.7943   0.4896   0.1014   0.4650   0.1332   0.5234   0.1563   6.4847   1.0270   6.6932   1.2120 -0.2085080 1.588576 
1 1 1   19   28   38 o   4.5204   0.9439   0.2374   0.0955   0.1355   0.1246   0.3829   0.1489   3.5082   1.3148   5.5325   1.3545 -2.024298 1.887722 
1 1 1   19   28   39 o   8.1101   0.6263   0.7466   0.0969   0.8569   0.1272   0.5939   0.1496   8.9805   0.7081   7.2396   1.0333 1.740905 1.252645 
1 1 1   19   28   40 o   3.2666   0.8712   0.0806   0.0933   0.2118   0.1227  -0.0995   0.1437   4.1140   1.3189   2.4192   1.1387 1.694793 1.742463 
1 1 1   19   28   41 o   4.4331   0.9046   0.2456   0.0852   0.2754   0.1199   0.2152   0.1210   4.7181   1.2504   4.1481   1.3076 0.5699940 1.809219 
1 1 1   19   28   42 o   2.8126   0.8257   0.0516   0.0772   0.0793   0.1052   0.0192   0.1139   2.9744   1.1829   2.6508   1.1525 0.3235943 1.651484 
1 1 1   19   28   43 o   7.1924   0.5043   0.5607   0.0708   0.6664   0.0975   0.4433   0.1028   7.9793   0.6111   6.4056   0.8025 1.573726 1.008672 
1 1 1   19   28   44 o   2.3653   0.7370  -0.0139   0.0696  -0.0653   0.0958   0.0436   0.1012   2.0385   0.9524   2.6921   1.1248 -0.6536710 1.473902 
1 1 1   19   28   45 o   2.5159   0.7352   0.0099   0.0658   0.0988   0.0952  -0.0712   0.0909   3.0797   1.1504   1.9521   0.9157 1.127629 1.470384 
1 1 1   19   28   46 o   3.0075   0.7426   0.0894   0.0585   0.0334   0.0809   0.1510   0.0848   2.4352   1.0108   3.5797   1.0881 -1.144482 1.485165 
1 1 1   19   28   47 o   4.5272   0.6207   0.2291   0.0549   0.2476   0.0758   0.2087   0.0796   4.7925   0.7907   4.2619   0.9569 0.5305815 1.241331 
1 1 1   19   28   48 o   6.5035   0.3660   0.4368   0.0476   0.4308   0.0655   0.4435   0.0691   6.4604   0.5071   6.5466   0.5280 -0.8620644E-01 0.7320412 
1 1 1   19   28   49 o   2.2481   0.6631   0.0241   0.0495   0.0202   0.0674   0.0286   0.0728   2.1826   0.9153   2.3136   0.9596 -0.1310303 1.326115 
1 1 1   19   28   50 o   3.5824   0.5739   0.1435   0.0401   0.1451   0.0582   0.1421   0.0554   3.5957   0.8267   3.5690   0.7964 0.2668786E-01 1.147899 
1 1 1   19   28   51 o   2.8401   0.6033   0.0896   0.0369   0.0865   0.0503   0.0932   0.0544   2.7923   0.8357   2.8879   0.8704 -0.9561729E-01 1.206680 
1 1 1   19   29    0 o   3.8539   1.7175   0.1069   0.3863   0.1069   0.3863   0.1069   0.3863   3.8539   2.4289   3.8539   2.4289 0.000000 0.000000 
1 1 1   19   29    1 o   17.302   0.8637   3.0448   0.2967   3.1414   0.4506   2.9709   0.3942   17.524   1.2855   17.079   1.1539 0.4447174 1.727468 
1 1 1   19   29    2 o   7.3922   1.6099   0.5852   0.2689   0.4066   0.3821   0.7604   0.3785   6.4945   2.3198   8.2898   2.2327 -1.795337 3.219749 
1 1 1   19   29    3 o   10.312   1.3448   1.1294   0.2711   1.0183   0.3720   1.2553   0.3960   9.6682   1.9921   10.956   1.8071 -1.287608 2.689641 
1 1 1   19   29    4 o   5.7731   1.6203   0.2268   0.2785   0.2134   0.3896   0.2408   0.3982   5.7009   2.2738   5.8453   2.3090 -0.1443100 3.240597 
1 1 1   19   29    5 o   5.2686   1.5801   0.0465   0.2891  -0.0513   0.3889   0.1672   0.4322   4.8037   2.1090   5.7336   2.3534 -0.9299507 3.160119 
1 1 1   19   29    6 o   4.6583   1.4613  -0.1313   0.2786  -0.3369   0.3984   0.0656   0.3898   4.1493   1.9402   5.1673   2.1856 -1.018058 2.922574 
1 1 1   19   29    7 f   21.359   0.6849   4.6268   0.2925   4.7668   0.4131   4.4861   0.4141   21.688   0.9523   21.030   0.9846 0.6579647 1.369774 
1 1 1   19   29    8 o   17.638   0.8429   3.1764   0.2969   3.1528   0.4075   3.2030   0.4333   17.579   1.1591   17.698   1.2242 -0.1189919 1.685894 
1 1 1   19   29    9 o   12.999   1.2739   1.7940   0.3261   1.9188   0.4356   1.6352   0.4916   13.583   1.6036   12.415   1.9799 1.168103 2.547832 
1 1 1   19   29   10 o   14.628   1.0380   2.2000   0.3018   2.0971   0.4013   2.3339   0.4578   14.257   1.4075   15.000   1.5260 -0.7430096 2.076021 
1 1 1   19   29   11 o   4.5656   1.4402  -0.1395   0.2738   0.0456   0.3832  -0.3326   0.3913   5.0380   2.1503   4.0933   1.9165 0.9447498 2.880385 
1 1 1   19   29   12 o   6.1757   1.6129   0.3547   0.2653   0.4138   0.3600   0.2845   0.3925   6.4085   2.2557   5.9429   2.3060 0.4656448 3.225744 
1 1 1   19   29   13 o   15.398   0.8169   2.4287   0.2504   2.4337   0.3383   2.4227   0.3723   15.434   1.0961   15.362   1.2116 0.7128716E-01 1.633832 
1 1 1   19   29   14 o   14.659   0.8369   2.2683   0.2379   2.6516   0.3204   1.7973   0.3552   16.135   0.9930   13.183   1.3473 2.951696 1.673719 
1 1 1   19   29   15 o   8.8139   1.3000   0.8568   0.2215   0.8972   0.3044   0.8113   0.3229   9.0789   1.7384   8.5489   1.9334 0.5299616 2.600071 
1 1 1   19   29   16 o   8.2870   1.2408   0.7354   0.2064   0.4225   0.2790   1.1141   0.3069   6.2497   1.9874   10.324   1.4862 -4.074506 2.481607 
1 1 1   19   29   17 o   11.885   0.8709   1.4453   0.2060   1.2841   0.2769   1.6452   0.3083   11.147   1.2421   12.624   1.2212 -1.477016 1.741885 
1 1 1   19   29   18 o   12.272   0.8255   1.5679   0.2005   1.6887   0.2723   1.4248   0.2964   12.826   1.0614   11.718   1.2646 1.107999 1.651018 
1 1 1   19   29   19 o   20.979   0.4933   4.4472   0.2058   4.3733   0.2759   4.5400   0.3091   20.795   0.6634   21.162   0.7303 -0.3673477 0.9866029 
1 1 1   19   29   20 o   10.042   0.9561   1.0742   0.1891   1.1945   0.2574   0.9331   0.2788   10.713   1.2012   9.3707   1.4878 1.341928 1.912166 
1 1 1   19   29   21 o   4.0729   1.2300   0.0376   0.1770   0.0577   0.2373   0.0124   0.2657   4.0673   1.7121   4.0784   1.7666 -0.1111603E-01 2.460060 
1 1 1   19   29   22 o   9.8999   0.8835   1.0388   0.1719   1.0863   0.2267   0.9745   0.2636   10.219   1.1090   9.5804   1.3756 0.6389818 1.766966 
1 1 1   19   29   23 o   9.0944   1.0047   0.9090   0.1747   1.0419   0.2395   0.7578   0.2555   9.9587   1.2025   8.2301   1.6098 1.728609 2.009321 
1 1 1   19   29   24 o   10.330   0.7850   1.1263   0.1603   1.1964   0.2156   1.0399   0.2395   10.734   1.0044   9.9263   1.2066 0.8076820 1.569923 
1 1 1   19   29   25 o   9.4408   0.8190   0.9358   0.1542   0.8724   0.2083   1.0125   0.2293   9.0953   1.1449   9.7862   1.1714 -0.6908779 1.638005 
1 1 1   19   29   26 o   5.7866   1.2128   0.3817   0.1496   0.3206   0.1969   0.4651   0.2300   5.2957   1.6682   6.2775   1.7610 -0.9817963 2.425686 
1 1 1   19   29   27 o   15.987   0.4886   2.6219   0.1554   2.6809   0.2108   2.5517   0.2300   16.205   0.6503   15.768   0.7294 0.4368801 0.9771864 
1 1 1   19   29   28 o   12.794   0.5687   1.6976   0.1450   1.7582   0.1995   1.6296   0.2112   13.058   0.7639   12.530   0.8427 0.5276680 1.137421 
1 1 1   19   29   29 o   6.5053   1.0520   0.4950   0.1338   0.5299   0.1825   0.4545   0.1967   6.8166   1.3867   6.1940   1.5823 0.6225314 2.103982 
1 1 1   19   29   30 o   3.6396   1.0993   0.0477   0.1412   0.0989   0.2118   0.0068   0.1894   3.9176   1.6315   3.3617   1.4739 0.5559275 2.198627 
1 1 1   19   29   31 o   4.0122   1.1127   0.1463   0.1312   0.1845   0.1847   0.1074   0.1864   4.2293   1.5974   3.7950   1.5495 0.4343343 2.225477 
1 1 1   19   29   32 o   4.9049   1.1072   0.2882   0.1255   0.3626   0.1777   0.2142   0.1772   5.4477   1.5541   4.3620   1.5776 1.085681 2.214501 
1 1 1   19   29   33 o   11.198   0.5324   1.3165   0.1190   1.3702   0.1658   1.2593   0.1710   11.454   0.7236   10.942   0.7812 0.5120888 1.064851 
1 1 1   19   29   34 o   10.405   0.5271   1.1106   0.1077   1.3054   0.1736   0.9888   0.1373   11.100   0.7822   9.7106   0.7068 1.389185 1.054187 
1 1 1   19   29   35 o   3.2026   0.8996   0.0832   0.0903   0.1495   0.1243   0.0093   0.1313   3.6301   1.3208   2.7751   1.2219 0.8549905 1.799298 
1 1 1   19   29   36 o   8.5639   0.5203   0.7838   0.0890   0.7597   0.1280   0.8064   0.1238   8.4183   0.7600   8.7097   0.7107 -0.2914000 1.040557 
1 1 1   19   29   37 o   5.0725   0.8056   0.3101   0.0798   0.3420   0.1089   0.2733   0.1173   5.4320   1.0399   4.7131   1.2307 0.7189050 1.611222 
1 1 1   19   29   38 o   3.0958   0.8556   0.0899   0.0774   0.0602   0.1073   0.1221   0.1118   2.8524   1.1718   3.3391   1.2469 -0.4867127 1.711134 
1 1 1   19   29   39 o   3.1101   0.8306   0.0968   0.0726   0.1348   0.1003   0.0549   0.1052   3.4188   1.1921   2.8013   1.1571 0.6175056 1.661288 
1 1 1   19   29   40 o   5.0457   0.6769   0.2866   0.0667   0.2401   0.0919   0.3382   0.0969   4.5330   1.0362   5.5584   0.8713 -1.025450 1.353807 
1 1 1   19   29   41 o   2.4969   0.7700   0.0095   0.0729  -0.0130   0.1079   0.0284   0.0989   2.4221   1.0831   2.5717   1.0948 -0.1495974 1.540036 
1 1 1   19   29   42 o   3.7607   0.7823   0.1664   0.0627   0.1456   0.0846   0.1917   0.0934   3.5202   1.0902   4.0011   1.1224 -0.4809811 1.564683 
1 1 1   19   29   43 o   3.4866   0.7877   0.1424   0.0626   0.1636   0.0874   0.1201   0.0897   3.7157   1.0998   3.2574   1.1280 0.4582934 1.575421 
1 1 1   19   29   44 o   4.8196   0.6525   0.2634   0.0605   0.2785   0.0796   0.2426   0.0931   5.0869   0.7822   4.5523   1.0446 0.5345726 1.305017 
1 1 1   19   29   45 o   2.7459   0.7462   0.0692   0.0579   0.0840   0.0821   0.0546   0.0815   2.8803   1.0699   2.6115   1.0406 0.2687926 1.492471 
1 1 1   19   29   46 o   2.3291   0.6727   0.0297   0.0506   0.0578   0.0724   0.0029   0.0708   2.5648   0.9916   2.0933   0.9094 0.4714441 1.345436 
1 1 1   19   29   47 o   4.3822   0.5118   0.2069   0.0439   0.1937   0.0615   0.2206   0.0625   4.1995   0.7607   4.5649   0.6850 -0.3654733 1.023672 
1 1 1   19   29   48 o   3.4727   0.5910   0.1362   0.0408   0.1597   0.0577   0.1126   0.0578   3.7929   0.7869   3.1525   0.8821 0.6404452 1.182070 
1 1 1   19   29   49 o   2.7513   0.5928   0.0837   0.0355   0.0841   0.0495   0.0834   0.0511   2.7555   0.8297   2.7471   0.8468 0.8378744E-02 1.185539 
1 1 1   19   30    0 o   3.2523   1.5050   0.0035   0.3305   0.0035   0.3305   0.0035   0.3305   3.2523   2.1284   3.2523   2.1284 0.000000 0.000000 
1 1 1   19   30    1 o   7.2804   1.4710   0.5896   0.2251   0.6361   0.3213   0.5446   0.3155   7.5443   2.0683   7.0165   2.0922 0.5277486 2.941981 
1 1 1   19   30    2 o   18.396   0.6737   3.4646   0.2452   3.2731   0.3688   3.6163   0.3283   17.911   1.0295   18.881   0.8694 -0.9693604 1.347434 
1 1 1   19   30    3 o   6.7755   1.5122   0.5023   0.2289   0.4937   0.3247   0.5108   0.3227   6.7293   2.1445   6.8216   2.1326 -0.9233522E-01 3.024386 
1 1 1   19   30    4 o   14.827   0.9046   2.2675   0.2682   2.1813   0.3759   2.3570   0.3827   14.535   1.2929   15.119   1.2656 -0.5840511 1.809210 
1 1 1   19   30    5 o   10.274   1.2942   1.1436   0.2591   1.2050   0.3581   1.0762   0.3753   10.686   1.6756   9.8610   1.9727 0.8255062 2.588311 
1 1 1   19   30    6 o   5.9795   1.5630   0.3148   0.2525   0.1739   0.3449   0.4777   0.3708   5.2545   2.1217   6.7044   2.2958 -1.449912 3.126083 
1 1 1   19   30    7 o   13.109   0.9672   1.7841   0.2535   1.8004   0.3553   1.7673   0.3619   13.177   1.3480   13.041   1.3874 0.1354561 1.934445 
1 1 1   19   30    8 o   4.2173   1.3010  -0.0502   0.2143   0.1007   0.2894  -0.2332   0.3187   4.6502   1.9199   3.7844   1.7563 0.8657882 2.602080 
1 1 1   19   30    9 o   10.158   1.1487   1.1613   0.2151   1.5100   0.2935   0.7564   0.3163   12.098   1.2129   8.2171   1.9511 3.881188 2.297409 
1 1 1   19   30   10 o   8.2641   1.2937   0.7400   0.2091   0.5404   0.2774   1.0026   0.3183   6.9508   1.9290   9.5773   1.7244 -2.626509 2.587409 
1 1 1   19   30   11 o   11.528   0.8596   1.3830   0.1965   1.4515   0.2654   1.3001   0.2921   11.875   1.1177   11.181   1.3063 0.6942225 1.719234 
1 1 1   19   30   12 o   10.998   0.8860   1.2556   0.1946   1.2338   0.2671   1.2802   0.2842   10.906   1.2244   11.090   1.2811 -0.1840658 1.772081 
1 1 1   19   30   13 o   11.900   0.8049   1.4617   0.1913   1.4018   0.2630   1.5291   0.2789   11.644   1.1291   12.155   1.1473 -0.5109558 1.609748 
1 1 1   19   30   14 o   4.2475   1.2674   0.0540   0.1847   0.0040   0.2530   0.1112   0.2704   3.9735   1.7225   4.5215   1.8597 -0.5479829 2.534848 
1 1 1   19   30   15 o   7.8231   1.1686   0.6657   0.1818   0.4387   0.2457   0.9407   0.2704   6.2336   1.8436   9.4126   1.4365 -3.178957 2.337161 
1 1 1   19   30   16 o   7.6203   1.1826   0.6444   0.1760   0.4967   0.2381   0.8224   0.2614   6.6096   1.7667   8.6310   1.5724 -2.021357 2.365138 
1 1 1   19   30   17 o   9.8754   0.8770   1.0220   0.1728   0.9877   0.2346   1.0626   0.2554   9.7071   1.2082   10.044   1.2714 -0.3365412 1.753910 
1 1 1   19   30   18 o   4.2838   1.2370   0.1124   0.1672   0.1205   0.2250   0.1025   0.2498   4.2524   1.7152   4.3152   1.7829 -0.6274843E-01 2.473958 
1 1 1   19   30   19 o   13.343   0.6228   1.8249   0.1658   1.7458   0.2246   1.9196   0.2456   13.034   0.8615   13.651   0.8997 -0.6166706 1.245691 
1 1 1   19   30   20 o   4.2431   1.1961   0.1310   0.1547   0.1848   0.2120   0.0698   0.2262   4.4945   1.7073   3.9918   1.6755 0.5026445 2.392128 
1 1 1   19   30   21 o   10.493   0.7359   1.1704   0.1516   1.3404   0.2078   0.9766   0.2218   11.375   0.9132   9.6100   1.1542 1.765046 1.471743 
1 1 1   19   30   22 o   10.625   0.6763   1.1744   0.1433   1.1459   0.1947   1.2082   0.2118   10.498   0.9274   10.753   0.9846 -0.2557325 1.352560 
1 1 1   19   30   23 o   4.3110   1.1068   0.1250   0.1391  -0.0625   0.1873   0.3550   0.2075   3.1139   1.4082   5.5082   1.7080 -2.394325 2.213669 
1 1 1   19   30   24 o   4.2188   1.1084   0.1579   0.1339   0.2768   0.1836   0.0228   0.1956   4.9266   1.6153   3.5109   1.5183 1.415705 2.216851 
1 1 1   19   30   25 o   7.7295   0.8375   0.6445   0.1289   0.6380   0.1744   0.6523   0.1915   7.7120   1.1305   7.7469   1.2360 -0.3489494E-01 1.675048 
1 1 1   19   30   26 o   7.2202   0.9075   0.5991   0.1243   0.7265   0.1687   0.4479   0.1838   8.2660   1.0207   6.1743   1.5008 2.091653 1.814988 
1 1 1   19   30   27 o   5.4442   1.0453   0.3461   0.1177   0.2813   0.1601   0.4223   0.1736   4.8958   1.4964   5.9926   1.4600 -1.096814 2.090664 
1 1 1   19   30   28 o   4.1376   1.0501   0.1844   0.1125   0.2310   0.1535   0.1303   0.1655   4.4726   1.4771   3.8026   1.4929 0.6699796 2.100103 
1 1 1   19   30   29 o   11.756   0.5158   1.4632   0.1190   1.2199   0.1747   1.6734   0.1625   10.774   0.8109   12.737   0.6377 -1.962984 1.031641 
1 1 1   19   30   30 o   4.3428   0.9976   0.2233   0.0992   0.2001   0.1358   0.2500   0.1452   4.1381   1.3891   4.5475   1.4322 -0.4093642 1.995163 
1 1 1   19   30   31 o   4.1317   0.9930   0.2043   0.0990   0.2374   0.1372   0.1682   0.1431   4.4051   1.3929   3.8583   1.4155 0.5468435 1.985925 
1 1 1   19   30   32 o   3.2419   0.9395   0.0825   0.0966   0.0546   0.1283   0.1190   0.1468   2.9939   1.2594   3.4900   1.3944 -0.4960155 1.878973 
1 1 1   19   30   33 o   7.6995   0.5945   0.6457   0.0913   0.6992   0.1294   0.5928   0.1288   8.0431   0.8046   7.3558   0.8753 0.6872864 1.188926 
1 1 1   19   30   34 o   3.6435   0.9212   0.1571   0.0852   0.1677   0.1174   0.1454   0.1237   3.7307   1.2907   3.5562   1.3147 0.1744542 1.842333 
1 1 1   19   30   35 o   3.4818   0.8965   0.1308   0.0840   0.0692   0.1166   0.1972   0.1211   2.9765   1.2222   3.9872   1.3119 -1.010772 1.793007 
1 1 1   19   30   36 o   5.4591   0.7433   0.3513   0.0784   0.4635   0.1104   0.2374   0.1113   6.5227   0.8464   4.3955   1.2221 2.127184 1.486623 
1 1 1   19   30   37 o   4.8878   0.7715   0.2820   0.0735   0.2732   0.1024   0.2914   0.1056   4.8081   1.0898   4.9675   1.0922 -0.1594191 1.542917 
1 1 1   19   30   38 o   2.8262   0.7907   0.0498   0.0721  -0.0313   0.1021   0.1306   0.1018   2.2694   1.0313   3.3830   1.1988 -1.113572 1.581325 
1 1 1   19   30   39 o   2.3612   0.7296  -0.0014   0.0665   0.0354   0.0951  -0.0366   0.0930   2.5837   1.0855   2.1386   0.9751 0.4450881 1.459138 
1 1 1   19   30   40 o   3.2558   0.7987   0.1197   0.0636   0.1142   0.0889   0.1255   0.0910   3.1971   1.1216   3.3145   1.1374 -0.1173682 1.597347 
1 1 1   19   30   41 o   4.6454   0.6395   0.2427   0.0578   0.1818   0.0806   0.3074   0.0830   3.9440   1.0162   5.3468   0.7765 -1.402767 1.278945 
1 1 1   19   30   42 o   3.3629   0.7466   0.1300   0.0568   0.1024   0.0795   0.1587   0.0811   3.0510   1.0612   3.6747   1.0505 -0.6237025 1.493243 
1 1 1   19   30   43 o   3.0486   0.7087   0.1039   0.0501   0.1153   0.0713   0.0929   0.0704   3.1790   1.0045   2.9182   1.0000 0.2607830 1.417426 
1 1 1   19   30   44 o   2.6801   0.6787   0.0732   0.0462   0.0665   0.0631   0.0809   0.0678   2.5875   0.9410   2.7727   0.9783 -0.1851792 1.357436 
1 1 1   19   30   45 o   1.8799   0.5951  -0.0213   0.0465  -0.0441   0.0640   0.0042   0.0677   1.6982   0.7876   2.0617   0.8923 -0.3634231 1.190130 
1 1 1   19   30   46 o   3.9535   0.5272   0.1709   0.0405   0.1340   0.0568   0.2090   0.0578   3.4506   0.8317   4.4564   0.6482 -1.005752 1.054457 
1 1 1   19   30   47 o   2.3307   0.6950   0.0199   0.0556   0.0437   0.0822  -0.0002   0.0755   2.5278   1.0302   2.1335   0.9331 0.3943422 1.389955 
1 1 1   19   31    0 o   12.128   1.2430   1.5877   0.4115   1.5877   0.4115   1.5877   0.4115   12.128   1.7579   12.128   1.7579 0.000000 0.000000 
1 1 1   19   31    1 o   10.705   1.3642   1.2845   0.2817   1.6473   0.4111   0.9632   0.3868   12.347   1.6647   9.0618   2.1617 3.285681 2.728401 
1 1 1   19   31    2 o   4.9897   1.4298   0.1697   0.2225   0.1617   0.3085   0.1783   0.3211   4.9249   1.9992   5.0545   2.0447 -0.1295910 2.859669 
1 1 1   19   31    3 o   13.833   0.7994   1.9847   0.2211   2.0566   0.3159   1.9156   0.3095   14.082   1.1217   13.583   1.1393 0.4989748 1.598870 
1 1 1   19   31    4 o   21.015   0.5190   4.5082   0.2170   4.8037   0.2994   4.1811   0.3150   21.764   0.6878   20.266   0.7773 1.498558 1.037917 
1 1 1   19   31    5 o   5.5325   1.4034   0.3153   0.1990   0.3646   0.2688   0.2556   0.2961   5.7844   1.9546   5.2806   2.0143 0.5038342 2.806750 
1 1 1   19   31    6 o   22.145   0.4887   5.0049   0.2152   5.4186   0.2976   4.5521   0.3114   23.130   0.6434   21.159   0.7359 1.971050 0.9774750 
1 1 1   19   31    7 o   8.9547   1.0964   0.8743   0.1919   0.8335   0.2747   0.9131   0.2681   8.6548   1.6466   9.2546   1.4482 -0.5998592 2.192816 
1 1 1   19   31    8 o   6.6482   1.3058   0.5078   0.1804   0.5525   0.2514   0.4605   0.2589   6.9510   1.7962   6.3453   1.8959 0.6056910 2.611651 
1 1 1   19   31    9 o   4.7031   1.2919   0.1833   0.1756   0.2311   0.2397   0.1279   0.2581   4.9198   1.8279   4.4863   1.8262 0.4335117 2.583800 
1 1 1   19   31   10 o   12.041   0.7647   1.4939   0.1827   1.4052   0.2411   1.6136   0.2800   11.644   1.0352   12.438   1.1257 -0.7937803 1.529316 
1 1 1   19   31   11 o   7.6213   1.1504   0.6527   0.1701   0.5885   0.2361   0.7221   0.2454   7.2010   1.6706   8.0415   1.5821 -0.8404388 2.300824 
1 1 1   19   31   12 o   17.409   0.4977   3.0899   0.1729   3.1526   0.2378   3.0195   0.2517   17.609   0.6752   17.209   0.7314 0.4002857 0.9954304 
1 1 1   19   31   13 o   13.664   0.6100   1.9207   0.1663   1.9261   0.2280   1.9144   0.2432   13.698   0.8321   13.630   0.8920 0.6784630E-01 1.219918 
1 1 1   19   31   14 o   6.1472   1.2001   0.4384   0.1596   0.5875   0.2220   0.2787   0.2298   7.1907   1.5861   5.1037   1.8014 2.087039 2.400148 
1 1 1   19   31   15 o   9.6029   0.7894   0.9665   0.1513   0.8981   0.2058   1.0469   0.2231   9.2362   1.1141   9.9697   1.1187 -0.7334766 1.578832 
1 1 1   19   31   16 f   4.2690   1.1738   0.1509   0.1478   0.2210   0.1988   0.0643   0.2209   4.6317   1.6715   3.9064   1.6486 0.7253432 2.347664 
1 1 1   19   31   17 o   10.956   0.6627   1.2457   0.1441   1.2151   0.1912   1.2858   0.2191   10.826   0.8830   11.086   0.9884 -0.2607136 1.325325 
1 1 1   19   31   18 o   3.9268   1.0934   0.0668   0.1440   0.2582   0.1963  -0.1563   0.2120   4.8345   1.6689   3.0192   1.4130 1.815293 2.186778 
1 1 1   19   31   19 o   6.7349   1.0443   0.5156   0.1374   0.3986   0.1864   0.6549   0.2034   5.8406   1.5641   7.6291   1.3841 -1.788460 2.088555 
1 1 1   19   31   20 o   5.1110   1.1521   0.3004   0.1332   0.2515   0.1817   0.3573   0.1960   4.7290   1.6069   5.4929   1.6515 -0.7638865 2.304191 
1 1 1   19   31   21 o   8.0420   0.7908   0.6919   0.1269   0.6587   0.1728   0.7308   0.1870   7.8414   1.1020   8.2426   1.1346 -0.4012432 1.581660 
1 1 1   19   31   22 o   13.473   0.4872   1.8700   0.1312   1.9351   0.1842   1.8029   0.1868   13.721   0.6711   13.225   0.7064 0.4962845 0.9743191 
1 1 1   19   31   23 o   17.674   0.3647   3.1843   0.1287   3.3399   0.1795   3.0198   0.1845   18.131   0.4950   17.217   0.5358 0.9138260 0.7294317 
1 1 1   19   31   24 f   4.2474   1.0557   0.2007   0.1124   0.2344   0.1518   0.1598   0.1672   4.4986   1.4689   3.9962   1.5168 0.5023575 2.111460 
1 1 1   19   31   25 o   8.0958   0.6811   0.7077   0.1087   0.7475   0.1450   0.6567   0.1641   8.4108   0.8622   7.7807   1.0546 0.6300483 1.362216 
1 1 1   19   31   26 o   8.1860   0.6289   0.7180   0.1023   0.7521   0.1394   0.6783   0.1505   8.4321   0.8268   7.9400   0.9480 0.4921083 1.257887 
1 1 1   19   31   27 o   5.1503   0.9347   0.3189   0.0966   0.3069   0.1322   0.3326   0.1415   5.0582   1.2998   5.2424   1.3435 -0.1842184 1.869327 
1 1 1   19   31   28 o   5.5985   0.9029   0.3807   0.0988   0.3446   0.1469   0.4105   0.1334   5.2686   1.3781   5.9283   1.1669 -0.6597400 1.805761 
1 1 1   19   31   29 o   3.6949   0.9447   0.1596   0.0898   0.1650   0.1241   0.1536   0.1300   3.7346   1.3234   3.6552   1.3486 0.7939172E-01 1.889468 
1 1 1   19   31   30 o   3.9129   0.9251   0.1889   0.0862   0.2193   0.1186   0.1547   0.1256   4.1928   1.2893   3.6331   1.3271 0.5596235 1.850233 
1 1 1   19   31   31 o   6.0653   0.7370   0.4288   0.0852   0.4703   0.1132   0.3746   0.1293   6.5605   0.8625   5.5701   1.1953 0.9903383 1.473976 
1 1 1   19   31   32 o   3.7804   0.8941   0.1724   0.0800   0.1468   0.1115   0.1994   0.1148   3.5439   1.2544   4.0169   1.2745 -0.4729886 1.788265 
1 1 1   19   31   33 o   8.5069   0.4635   0.7626   0.0788   0.7392   0.1114   0.7860   0.1116   8.3697   0.6657   8.6441   0.6452 -0.2744665 0.9270978 
1 1 1   19   31   34 o   3.8847   0.8291   0.1823   0.0698   0.1874   0.0962   0.1768   0.1014   3.9461   1.1493   3.8233   1.1954 0.1228483 1.658255 
1 1 1   19   31   35 o   8.3501   0.4679   0.7344   0.0780   0.7185   0.1070   0.7524   0.1140   8.2630   0.6476   8.4373   0.6755 -0.1742706 0.9357978 
1 1 1   19   31   36 o   4.0857   0.8216   0.2025   0.0708   0.2279   0.0986   0.1754   0.1018   4.3625   1.1232   3.8088   1.1995 0.5536938 1.643299 
1 1 1   19   31   37 o   6.8381   0.4871   0.5024   0.0655   0.5679   0.0894   0.4267   0.0962   7.3685   0.6067   6.3077   0.7623 1.060776 0.9742692 
1 1 1   19   31   38 o   2.9503   0.8085   0.0831   0.0681   0.0856   0.0950   0.0805   0.0978   2.9628   1.1378   2.9378   1.1488 0.2501202E-01 1.616914 
1 1 1   19   31   39 f   2.2642   0.7071  -0.0046   0.0628  -0.0018   0.0893  -0.0074   0.0882   2.2875   1.0075   2.2409   0.9923 0.4660368E-01 1.414138 
1 1 1   19   31   40 o   2.7701   0.7264   0.0651   0.0570   0.1244   0.0826   0.0113   0.0787   3.2908   1.0836   2.2494   0.9678 1.041446 1.452877 
1 1 1   19   31   41 o   2.4200   0.6897   0.0413   0.0514   0.0318   0.0731   0.0505   0.0723   2.3435   0.9660   2.4965   0.9847 -0.1529982 1.379440 
1 1 1   19   31   42 o   2.6139   0.6793   0.0629   0.0473   0.0944   0.0706   0.0372   0.0638   2.9361   1.0015   2.2917   0.9180 0.6443679 1.358577 
1 1 1   19   31   43 f   6.1865   0.3234   0.3982   0.0394   0.3463   0.0583   0.4418   0.0535   5.7939   0.5033   6.5791   0.4063 -0.7852273 0.6468172 
1 1 1   19   31   44 o   2.0801   0.6024   0.0235   0.0401   0.0322   0.0563   0.0144   0.0570   2.1597   0.8633   2.0006   0.8405 0.1591067 1.204893 
1 1 1   19   32    0 o   2.6663   1.2518  -0.0154   0.2395  -0.0154   0.2395  -0.0154   0.2395   2.6663   1.7703   2.6663   1.7703 0.000000 0.000000 
1 1 1   19   32    1 o   4.9644   1.2425   0.2389   0.1667   0.4035   0.2320   0.0629   0.2398   5.8911   1.8016   4.0378   1.7115 1.853303 2.484972 
1 1 1   19   32    2 o   4.3178   1.1738   0.0853   0.1635   0.3350   0.2326  -0.1584   0.2298   5.4441   1.8182   3.1916   1.4851 2.252449 2.347612 
1 1 1   19   32    3 o   5.4329   1.3864   0.3222   0.1934   0.3081   0.2720   0.3366   0.2750   5.3535   1.9528   5.5122   1.9684 -0.1587758 2.772722 
1 1 1   19   32    4 o   13.291   0.7982   1.8915   0.2072   1.6977   0.3186   2.0335   0.2727   12.605   1.2638   13.978   0.9754 -1.372484 1.596434 
1 1 1   19   32    5 o   6.9731   1.1916   0.5682   0.1860   0.8896   0.2593   0.2276   0.2670   9.0353   1.4351   4.9109   1.9027 4.124321 2.383214 
1 1 1   19   32    6 o   17.662   0.5110   3.1995   0.1798   3.2915   0.2457   3.0935   0.2637   17.957   0.6842   17.368   0.7593 0.5894623 1.022093 
1 1 1   19   32    7 o   5.3432   1.2800   0.3192   0.1613   0.2911   0.2109   0.3588   0.2502   5.1084   1.7314   5.5780   1.8856 -0.4695854 2.559988 
1 1 1   19   32    8 o   6.7576   1.1765   0.5306   0.1586   0.4492   0.2189   0.6208   0.2303   6.1820   1.7125   7.3332   1.6137 -1.151115 2.353005 
1 1 1   19   32    9 o   10.904   0.7056   1.2422   0.1535   1.1333   0.2119   1.3626   0.2228   10.391   1.0195   11.417   0.9758 -1.025327 1.411213 
1 1 1   19   32   10 o   7.1792   1.0909   0.5948   0.1521   0.6408   0.2103   0.5443   0.2202   7.5331   1.4473   6.8253   1.6327 0.7077236 2.181839 
1 1 1   19   32   11 o   9.4071   0.8135   0.9611   0.1495   1.0615   0.1992   0.8317   0.2261   10.056   0.9903   8.7580   1.2909 1.298182 1.627003 
1 1 1   19   32   12 o   3.0215   0.9838  -0.1080   0.1384  -0.0598   0.1878  -0.1652   0.2047   3.1194   1.4104   2.9236   1.3719 0.1957500 1.967595 
1 1 1   19   32   13 o   10.211   0.6767   1.0858   0.1375   0.9560   0.1861   1.2421   0.2042   9.5344   0.9757   10.888   0.9377 -1.353784 1.353304 
1 1 1   19   32   14 o   3.4981   1.0600   0.0340   0.1331   0.0681   0.1864  -0.0014   0.1899   3.6424   1.5247   3.3538   1.4731 0.2886624 2.120048 
1 1 1   19   32   15 o   8.3787   0.7830   0.7542   0.1307   0.7785   0.1793   0.7266   0.1909   8.5523   1.0484   8.2051   1.1633 0.3472357 1.566042 
1 1 1   19   32   16 o   5.4869   1.0808   0.3578   0.1277   0.4635   0.1776   0.2447   0.1838   6.3199   1.4374   4.6538   1.6144 1.666133 2.161563 
1 1 1   19   32   17 o   3.6155   1.0425   0.0831   0.1221   0.1469   0.1667   0.0093   0.1794   3.9390   1.5088   3.2921   1.4389 0.6468627 2.084957 
1 1 1   19   32   18 o   4.8310   1.1096   0.2710   0.1222   0.2369   0.1635   0.3141   0.1840   4.5438   1.5246   5.1181   1.6127 -0.5743470 2.219245 
1 1 1   19   32   19 o   7.2742   0.8219   0.5903   0.1152   0.6430   0.1565   0.5282   0.1701   7.7483   1.0098   6.8002   1.2971 0.9481678 1.643893 
1 1 1   19   32   20 o   4.3627   1.0531   0.2197   0.1110   0.2468   0.1507   0.1875   0.1641   4.5755   1.4612   4.1498   1.5167 0.4256926 2.106116 
1 1 1   19   32   21 o   3.4119   0.9628   0.0628   0.1063  -0.0472   0.1454   0.1892   0.1558   2.7115   1.2317   4.1123   1.4800 -1.400799 1.925503 
1 1 1   19   32   22 o   8.3454   0.6364   0.7461   0.1059   0.8159   0.1517   0.6796   0.1480   8.7464   0.8671   7.9443   0.9316 0.8020701 1.272713 
1 1 1   19   32   23 o   7.4247   0.6608   0.6003   0.0976   0.6424   0.1353   0.5546   0.1410   7.7329   0.8751   7.1164   0.9904 0.6165366 1.321600 
1 1 1   19   32   24 o   3.1347   0.9091   0.0595   0.0956   0.1380   0.1340  -0.0218   0.1364   3.5866   1.3588   2.6828   1.2081 0.9038603 1.818187 
1 1 1   19   32   25 o   6.8185   0.6843   0.5160   0.0927   0.5171   0.1247   0.5147   0.1387   6.8671   0.9076   6.7699   1.0244 0.9720135E-01 1.368638 
1 1 1   19   32   26 o   3.1697   0.8948   0.0875   0.0869   0.0431   0.1189   0.1382   0.1271   2.8290   1.2025   3.5104   1.3254 -0.6813762 1.789593 
1 1 1   19   32   27 o   2.8923   0.8670   0.0484   0.0871   0.0400   0.1235   0.0566   0.1229   2.8458   1.2179   2.9388   1.2344 -0.9304786E-01 1.734082 
1 1 1   19   32   28 o   4.4715   0.8353   0.2474   0.0807   0.3410   0.1118   0.1453   0.1168   5.4014   1.0727   3.5415   1.2807 1.859904 1.670614 
1 1 1   19   32   29 o   11.874   0.3595   1.4488   0.0851   1.5360   0.1266   1.3769   0.1149   12.190   0.5193   11.557   0.4972 0.6330090 0.7189673 
1 1 1   19   32   30 o   2.4885   0.7795  -0.0035   0.0764  -0.0201   0.1026   0.0173   0.1147   2.3298   1.0485   2.6473   1.1537 -0.3174067 1.558970 
1 1 1   19   32   31 o   3.0036   0.8315   0.0809   0.0740   0.1192   0.1049   0.0429   0.1045   3.2925   1.2115   2.7148   1.1391 0.5777719 1.662916 
1 1 1   19   32   32 o   6.1294   0.5842   0.4074   0.0713   0.3617   0.0993   0.4561   0.1025   5.7525   0.8634   6.5064   0.7874 -0.7539368 1.168469 
1 1 1   19   32   33 o   4.9264   0.7132   0.2796   0.0680   0.2393   0.0937   0.3244   0.0987   4.5131   1.0559   5.3398   0.9589 -0.8266644 1.426306 
1 1 1   19   32   34 o   3.0746   0.7823   0.0900   0.0678   0.1643   0.0934   0.0076   0.0984   3.7096   1.1452   2.4396   1.0660 1.270003 1.564532 
1 1 1   19   32   35 o   4.5272   0.6909   0.2360   0.0607   0.2420   0.0862   0.2301   0.0856   4.5903   0.9693   4.4641   0.9848 0.1262493 1.381755 
1 1 1   19   32   36 o   1.9807   0.6425  -0.0492   0.0589  -0.0935   0.0831  -0.0043   0.0835   1.7571   0.8404   2.2042   0.9721 -0.4470825 1.285006 
1 1 1   19   32   37 o   2.8760   0.6614   0.0731   0.0515  -0.0111   0.0718   0.1621   0.0738   2.0119   0.8925   3.7402   0.9762 -1.728279 1.322723 
1 1 1   19   32   38 o   2.4130   0.6784   0.0427   0.0495   0.0605   0.0700   0.0248   0.0701   2.5733   0.9801   2.2526   0.9383 0.3207834 1.356829 
1 1 1   19   32   39 o   2.5703   0.6836   0.0593   0.0490   0.0324   0.0697   0.0855   0.0688   2.3116   0.9465   2.8290   0.9868 -0.5173492 1.367288 
1 1 1   19   32   40 o   2.6015   0.6729   0.0667   0.0458   0.0726   0.0650   0.0609   0.0644   2.6670   0.9567   2.5359   0.9465 0.1311462 1.345770 
1 1 1   19   32   41 o   2.0829   0.6090   0.0132   0.0434  -0.0242   0.0618   0.0496   0.0609   1.7802   0.8066   2.3855   0.9125 -0.6052829 1.217924 
1 1 1   19   32   42 o   2.6236   0.5955   0.0719   0.0384   0.1099   0.0525   0.0282   0.0563   3.1273   0.8272   2.1200   0.8569 1.007323 1.191039 
1 1 1   19   33    0 o   2.6015   1.1732   0.0500   0.1853   0.0500   0.1853   0.0500   0.1853   2.6015   1.6591   2.6015   1.6591 0.000000 0.000000 
1 1 1   19   33    1 o   6.7545   0.9883   0.5202   0.1291   0.5792   0.1874   0.4669   0.1782   7.1494   1.3595   6.3596   1.4348 0.7897377 1.976581 
1 1 1   19   33    2 o   5.3111   1.1281   0.3329   0.1298   0.2994   0.1832   0.3668   0.1840   5.0581   1.6108   5.5642   1.5799 -0.5060954 2.256240 
1 1 1   19   33    3 o   9.5293   0.7172   0.9609   0.1346   0.7568   0.1848   1.1914   0.1964   8.4060   1.0992   10.653   0.9216 -2.246520 1.434436 
1 1 1   19   33    4 f   4.6447   1.1096   0.2224   0.1341   0.0668   0.1888   0.3809   0.1905   3.6390   1.5292   5.6505   1.6082 -2.011469 2.219169 
1 1 1   19   33    5 o   10.053   0.6902   1.0698   0.1381   1.1970   0.1967   0.9463   0.1939   10.672   0.9217   9.4338   1.0276 1.238491 1.380400 
1 1 1   19   33    6 o   5.0097   1.1534   0.2949   0.1328   0.3132   0.1847   0.2754   0.1910   5.1439   1.6146   4.8756   1.6476 0.2683339 2.306867 
1 1 1   19   33    7 o   6.8214   1.0498   0.5432   0.1392   0.5682   0.1987   0.5191   0.1950   6.9896   1.4682   6.6532   1.5010 0.3363714 2.099644 
1 1 1   19   33    8 o   8.4978   0.9945   0.8394   0.1596   0.9553   0.2129   0.6905   0.2412   9.4033   1.1319   7.5923   1.6354 1.810927 1.988960 
1 1 1   19   33    9 o   6.0031   1.1761   0.4388   0.1461   0.4152   0.2031   0.4642   0.2104   5.8374   1.6606   6.1689   1.6660 -0.3314638 2.352221 
1 1 1   19   33   10 o   4.8297   1.1627   0.2571   0.1419   0.1292   0.1963   0.3968   0.2053   3.9690   1.6016   5.6904   1.6859 -1.721314 2.325392 
1 1 1   19   33   11 o   3.0224   0.9722  -0.0601   0.1282  -0.0607   0.1723  -0.0592   0.1920   2.9375   1.3362   3.1072   1.4125 -0.1696796 1.944393 
1 1 1   19   33   12 o   4.4256   1.0891   0.1553   0.1323  -0.0208   0.1715   0.4137   0.2078   3.0796   1.3717   5.7717   1.6920 -2.692069 2.178126 
1 1 1   19   33   13 o   15.511   0.3917   2.4610   0.1214   2.4943   0.1689   2.4253   0.1747   15.628   0.5404   15.394   0.5673 0.2340641 0.7834792 
1 1 1   19   33   14 o   5.8246   0.9853   0.4071   0.1149   0.4963   0.1600   0.3119   0.1652   6.5784   1.2609   5.0708   1.5145 1.507590 1.970694 
1 1 1   19   33   15 o   9.7062   0.5829   0.9966   0.1128   1.0649   0.1580   0.9255   0.1612   10.071   0.7843   9.3418   0.8625 0.7287846 1.165781 
1 1 1   19   33   16 o   3.4107   0.9898   0.0864   0.1081   0.0843   0.1539   0.0883   0.1519   3.4057   1.4023   3.4157   1.3973 -0.9966612E-02 1.979646 
1 1 1   19   33   17 o   3.7932   0.9824   0.1519   0.0997   0.0939   0.1387   0.2141   0.1436   3.3523   1.3488   4.2340   1.4286 -0.8816707 1.964713 
1 1 1   19   33   18 o   5.7199   0.8708   0.4076   0.1013   0.5688   0.1374   0.2154   0.1500   7.2231   0.9514   4.2167   1.4588 3.006328 1.741632 
1 1 1   19   33   19 o   3.4305   0.9330   0.1100   0.0948   0.1822   0.1321   0.0333   0.1361   3.9163   1.3673   2.9446   1.2698 0.9716921 1.866010 
1 1 1   19   33   20 o   8.1224   0.5633   0.7084   0.0914   0.7123   0.1267   0.7041   0.1320   8.1597   0.7766   8.0851   0.8162 0.7452774E-01 1.126627 
1 1 1   19   33   21 o   4.2203   0.9438   0.2233   0.0896   0.1945   0.1237   0.2550   0.1299   3.9602   1.3259   4.4804   1.3435 -0.5202696 1.887608 
1 1 1   19   33   22 o   3.3630   0.8398   0.0704   0.0875  -0.0990   0.1205   0.2598   0.1274   2.1911   1.0346   4.5350   1.3231 -2.343844 1.679628 
1 1 1   19   33   23 o   2.9041   0.8572   0.0563   0.0835   0.0754   0.1154   0.0353   0.1210   3.0087   1.2224   2.7996   1.2020 0.2090707 1.714387 
1 1 1   19   33   24 o   3.2053   0.8805   0.1035   0.0810   0.1162   0.1117   0.0894   0.1178   3.2911   1.2423   3.1195   1.2481 0.1715059 1.760963 
1 1 1   19   33   25 o   2.7588   0.8108   0.0266   0.0804   0.1133   0.1096  -0.0742   0.1182   3.2608   1.2309   2.2567   1.0558 1.004114 1.621691 
1 1 1   19   33   26 o   2.4956   0.7522  -0.0422   0.0757  -0.1764   0.1041   0.1086   0.1104   1.7663   0.8663   3.2249   1.2299 -1.458630 1.504316 
1 1 1   19   33   27 o   3.7582   0.8690   0.1704   0.0754   0.1554   0.1063   0.1856   0.1068   3.6159   1.2293   3.9005   1.2287 -0.2846568 1.738076 
1 1 1   19   33   28 o   6.8566   0.5297   0.5045   0.0724   0.5387   0.1010   0.4683   0.1038   7.1199   0.7090   6.5933   0.7873 0.5265779 1.059495 
1 1 1   19   33   29 o   5.5975   0.6596   0.3519   0.0716   0.3968   0.1012   0.3070   0.1013   6.0404   0.8380   5.1545   1.0187 0.8859267 1.319102 
1 1 1   19   33   30 o   2.7958   0.7942   0.0410   0.0737  -0.0408   0.1031   0.1263   0.1053   2.2363   1.0222   3.3552   1.2159 -1.118863 1.588461 
1 1 1   19   33   31 o   7.2419   0.4812   0.5617   0.0685   0.4573   0.0983   0.6602   0.0955   6.5357   0.7520   7.9481   0.6007 -1.412395 0.9624475 
1 1 1   19   33   32 o   2.3568   0.7238   0.0090   0.0634   0.0042   0.0891   0.0139   0.0902   2.3204   1.0141   2.3931   1.0329 -0.7269382E-01 1.447517 
1 1 1   19   33   33 o   3.4324   0.7155   0.1353   0.0549   0.1840   0.0775   0.0862   0.0778   3.9858   0.9780   2.8790   1.0447 1.106808 1.431039 
1 1 1   19   33   34 o   3.9932   0.6304   0.1792   0.0509   0.2417   0.0732   0.1208   0.0709   4.7427   0.7721   3.2438   0.9967 1.498869 1.260787 
1 1 1   19   33   35 o   2.5659   0.6915   0.0600   0.0493   0.0588   0.0697   0.0612   0.0698   2.5538   0.9765   2.5779   0.9795 -0.2407503E-01 1.383042 
1 1 1   19   33   36 o   2.7227   0.6797   0.0770   0.0463   0.0877   0.0664   0.0668   0.0645   2.8452   0.9718   2.6002   0.9507 0.2449503 1.359486 
1 1 1   19   33   37 o   2.8330   0.6657   0.0878   0.0441   0.0838   0.0626   0.0918   0.0622   2.7851   0.9430   2.8810   0.9399 -0.9586215E-01 1.331436 
1 1 1   19   33   38 o   3.4544   0.5954   0.1344   0.0410   0.1126   0.0574   0.1573   0.0587   3.1530   0.8778   3.7558   0.8046 -0.6027274 1.190802 
1 1 1   19   33   39 o   2.2625   0.6062   0.0411   0.0392   0.0673   0.0547   0.0136   0.0562   2.5440   0.8806   1.9810   0.8333 0.5629656 1.212428 
1 1 1   19   34    0 o   11.197   0.5502   1.3020   0.1726   1.3020   0.1726   1.3020   0.1726   11.197   0.7781   11.197   0.7781 0.000000 0.000000 
1 1 1   19   34    1 o   4.1594   1.0186   0.1938   0.1063   0.2610   0.1501   0.1261   0.1507   4.6597   1.4539   3.6590   1.4271 1.000684 2.037287 
1 1 1   19   34    2 o   8.0165   0.6705   0.6905   0.1073   0.6499   0.1520   0.7310   0.1516   7.7627   0.9792   8.2702   0.9163 -0.5074215 1.341045 
1 1 1   19   34    3 o   3.8674   1.0202   0.1580   0.1062   0.1708   0.1474   0.1442   0.1533   3.9511   1.4380   3.7836   1.4474 0.1674883 2.040319 
1 1 1   19   34    4 o   3.5733   0.9766   0.0902   0.1073  -0.0256   0.1472   0.2213   0.1566   2.8120   1.2611   4.3346   1.4915 -1.522616 1.953145 
1 1 1   19   34    5 o   3.5135   0.9900   0.1075   0.1048   0.1227   0.1421   0.0893   0.1553   3.5808   1.3880   3.4462   1.4119 0.1346107 1.979910 
1 1 1   19   34    6 o   3.6044   0.9855   0.1148   0.1043   0.0452   0.1443   0.1912   0.1511   3.1202   1.3252   4.0887   1.4590 -0.9684539 1.970966 
1 1 1   19   34    7 o   7.1502   0.7209   0.5622   0.1023   0.6015   0.1400   0.5174   0.1497   7.4659   0.9379   6.8344   1.0951 0.6314740 1.441804 
1 1 1   19   34    8 o   4.0498   1.0247   0.1892   0.1056   0.2107   0.1463   0.1658   0.1527   4.2087   1.4419   3.8910   1.4563 0.3177226 2.049365 
1 1 1   19   34    9 o   3.8653   1.0353   0.1493   0.1124   0.0772   0.1509   0.2395   0.1686   3.3168   1.3789   4.4137   1.5447 -1.096848 2.070609 
1 1 1   19   34   10 o   11.009   0.5035   1.2685   0.1106   1.2004   0.1505   1.3483   0.1631   10.696   0.7037   11.323   0.7202 -0.6273289 1.006911 
1 1 1   19   34   11 o   8.1341   0.6212   0.7127   0.1008   0.6472   0.1390   0.7853   0.1464   7.7264   0.8997   8.5418   0.8567 -0.8154874 1.242328 
1 1 1   19   34   12 o   3.0708   0.9355   0.0324   0.1056  -0.0242   0.1451   0.0961   0.1538   2.7434   1.2401   3.3983   1.4010 -0.6549881 1.870960 
1 1 1   19   34   13 o   4.1045   1.0041   0.2086   0.1005   0.2121   0.1432   0.2053   0.1411   4.1312   1.4257   4.0778   1.4143 0.5343533E-01 2.008220 
1 1 1   19   34   14 o   8.1451   0.6398   0.7288   0.1042   0.7295   0.1455   0.7280   0.1493   8.1603   0.8914   8.1299   0.9181 0.3035355E-01 1.279676 
1 1 1   19   34   15 o   7.6721   0.6517   0.6509   0.1000   0.6596   0.1426   0.6424   0.1403   7.7216   0.9233   7.6225   0.9201 0.9908676E-01 1.303449 
1 1 1   19   34   16 f   5.3143   0.8898   0.3508   0.0934   0.3869   0.1280   0.3098   0.1365   5.6907   1.1647   4.9379   1.3456 0.7528052 1.779662 
1 1 1   19   34   17 o   2.8349   0.8734   0.0258   0.0935   0.0465   0.1254  -0.0000   0.1402   2.8967   1.2330   2.7731   1.2374 0.1236207 1.746886 
1 1 1   19   34   18 o   3.3122   0.9226   0.1095   0.0911   0.1397   0.1222   0.0718   0.1366   3.5089   1.3048   3.1155   1.3047 0.3934639 1.845232 
1 1 1   19   34   19 o   2.8583   0.8378   0.0219   0.0865   0.1360   0.1227  -0.0909   0.1219   3.4820   1.3049   2.2346   1.0510 1.247398 1.675524 
1 1 1   19   34   20 o   3.8898   0.8806   0.1783   0.0817   0.1027   0.1131   0.2609   0.1181   3.1907   1.2379   4.5888   1.2526 -1.398053 1.761106 
1 1 1   19   34   21 o   6.9197   0.5837   0.5196   0.0808   0.5135   0.1145   0.5255   0.1140   6.8752   0.8323   6.9642   0.8185 -0.8899450E-01 1.167370 
1 1 1   19   34   22 o   3.0150   0.8204   0.0710   0.0761  -0.0152   0.1082   0.1554   0.1071   2.4135   1.0818   3.6165   1.2337 -1.202962 1.640829 
1 1 1   19   34   23 o   5.3402   0.7353   0.3293   0.0756   0.2962   0.1033   0.3676   0.1110   5.0311   1.0597   5.6494   1.0198 -0.6183372 1.470697 
1 1 1   19   34   24 o   2.5377   0.7815  -0.0095   0.0780  -0.0819   0.1074   0.0711   0.1134   2.1086   0.9903   2.9669   1.2094 -0.8582668 1.563097 
1 1 1   19   34   25 o   2.6068   0.7890   0.0258   0.0736   0.0464   0.1017   0.0032   0.1068   2.7157   1.1307   2.4978   1.1006 0.2178512 1.577937 
1 1 1   19   34   26 o   2.5382   0.7805   0.0138   0.0739   0.0042   0.1029   0.0241   0.1061   2.4659   1.0838   2.6104   1.1235 -0.1445062 1.561019 
1 1 1   19   34   27 o   4.2012   0.7713   0.2099   0.0655   0.2206   0.0926   0.1991   0.0926   4.3180   1.0753   4.0844   1.1059 0.2335200 1.542512 
1 1 1   19   34   28 f   2.7270   0.7738   0.0596   0.0643   0.0594   0.0911   0.0599   0.0908   2.7263   1.0946   2.7277   1.0939 -0.1446247E-02 1.547530 
1 1 1   19   34   29 o   4.6192   0.6391   0.2401   0.0568   0.2635   0.0832   0.2196   0.0778   4.8407   0.8928   4.3978   0.9146 0.4428339 1.278117 
1 1 1   19   34   30 o   2.1409   0.6632  -0.0040   0.0546  -0.0245   0.0758   0.0181   0.0787   1.9842   0.8968   2.2975   0.9774 -0.3133748 1.326420 
1 1 1   19   34   31 o   2.6271   0.6946   0.0580   0.0520   0.1050   0.0741   0.0126   0.0729   3.0643   1.0262   2.1898   0.9363 0.8745153 1.389187 
1 1 1   19   34   32 o   2.8540   0.6916   0.0862   0.0489   0.1153   0.0690   0.0570   0.0692   3.1777   0.9850   2.5304   0.9711 0.6473908 1.383177 
1 1 1   19   34   33 o   1.9076   0.6026  -0.0252   0.0486  -0.0636   0.0689   0.0129   0.0686   1.6760   0.7888   2.1392   0.9113 -0.4632339 1.205284 
1 1 1   19   34   34 o   3.8508   0.5810   0.1654   0.0435   0.2009   0.0631   0.1332   0.0601   4.2759   0.7657   3.4256   0.8740 0.8503284 1.161919 
1 1 1   19   34   35 o   1.9822   0.6039   0.0007   0.0441   0.0254   0.0632  -0.0228   0.0616   2.1764   0.8975   1.7880   0.8082 0.3884385 1.207799 
1 1 1   19   34   36 o   2.3914   0.6300   0.0518   0.0408   0.0359   0.0574   0.0681   0.0581   2.2093   0.8754   2.5735   0.9062 -0.3641798 1.259935 
1 1 1   19   35    0 o   2.1554   0.9678   0.0445   0.1248   0.0445   0.1248   0.0445   0.1248   2.1554   1.3686   2.1554   1.3686 0.000000 0.000000 
1 1 1   19   35    1 o   5.4306   0.8220   0.3538   0.0868   0.3107   0.1222   0.3977   0.1233   5.0382   1.2231   5.8231   1.0985 -0.7848358 1.644030 
1 1 1   19   35    2 o   3.0961   0.8898   0.0795   0.0875   0.1141   0.1224   0.0433   0.1253   3.3148   1.2873   2.8773   1.2289 0.4374604 1.779669 
1 1 1   19   35    3 o   3.6938   0.9159   0.1574   0.0886   0.2305   0.1231   0.0791   0.1275   4.2811   1.3132   3.1065   1.2772 1.174573 1.831861 
1 1 1   19   35    4 o   2.7834   0.8642   0.0173   0.0926   0.0084   0.1334   0.0256   0.1288   2.7588   1.2210   2.8080   1.2234 -0.4918075E-01 1.728432 
1 1 1   19   35    5 o   4.6927   0.9378   0.2777   0.0921   0.3065   0.1330   0.2513   0.1276   4.9286   1.3220   4.4568   1.3305 0.4717474 1.875669 
1 1 1   19   35    6 o   4.1770   0.9295   0.2184   0.0903   0.1472   0.1304   0.2839   0.1251   3.5859   1.3448   4.7681   1.2837 -1.182232 1.859085 
1 1 1   19   35    7 o   5.0035   0.9135   0.3104   0.0924   0.3619   0.1361   0.2663   0.1258   5.4068   1.2771   4.6001   1.3065 0.8067665 1.826996 
1 1 1   19   35    8 o   6.7145   0.6565   0.5031   0.0871   0.4323   0.1252   0.5696   0.1213   6.1918   1.0110   7.2372   0.8378 -1.045377 1.313038 
1 1 1   19   35    9 o   5.0165   0.8689   0.3100   0.0874   0.2527   0.1238   0.3668   0.1233   4.4851   1.3027   5.5478   1.1502 -1.062698 1.737811 
1 1 1   19   35   10 o   2.6812   0.8436  -0.0002   0.0912  -0.0205   0.1324   0.0181   0.1257   2.6170   1.1838   2.7455   1.2022 -0.1284323 1.687219 
1 1 1   19   35   11 o   5.7943   0.7266   0.3826   0.0818   0.3216   0.1125   0.4512   0.1193   5.2105   1.1123   6.3781   0.9352 -1.167587 1.453220 
1 1 1   19   35   12 o   4.6921   0.8417   0.2658   0.0811   0.1876   0.1113   0.3541   0.1183   3.9127   1.2567   5.4716   1.1199 -1.558824 1.683316 
1 1 1   19   35   13 o   3.5350   0.9203   0.1418   0.0852   0.1271   0.1140   0.1605   0.1284   3.3868   1.2601   3.6833   1.3418 -0.2965500 1.840685 
1 1 1   19   35   14 o   4.0289   0.8893   0.1993   0.0799   0.1730   0.1118   0.2269   0.1143   3.7771   1.2604   4.2808   1.2550 -0.5036781 1.778603 
1 1 1   19   35   15 o   5.1402   0.7838   0.3130   0.0782   0.3227   0.1091   0.3027   0.1120   5.2475   1.0767   5.0330   1.1393 0.2144837 1.567577 
1 1 1   19   35   16 o   2.7514   0.8227   0.0385   0.0784   0.0129   0.1088   0.0661   0.1130   2.5709   1.1223   2.9319   1.2034 -0.3609879 1.645472 
1 1 1   19   35   17 o   2.4392   0.7715  -0.0129   0.0774  -0.0023   0.1098  -0.0234   0.1091   2.4964   1.1059   2.3820   1.0760 0.1143706 1.542982 
1 1 1   19   35   18 o   2.2076   0.7264  -0.0695   0.0789  -0.0401   0.1079  -0.1032   0.1155   2.2921   1.0468   2.1231   1.0075 0.1690495 1.452869 
1 1 1   19   35   19 o   5.5937   0.7584   0.3592   0.0824   0.2583   0.1115   0.4805   0.1223   4.6008   1.1995   6.5865   0.9282 -1.985698 1.516707 
1 1 1   19   35   20 o   2.4464   0.7842  -0.0271   0.0828  -0.0315   0.1197  -0.0230   0.1148   2.4508   1.1144   2.4419   1.1035 0.8861303E-02 1.568349 
1 1 1   19   35   21 o   3.1188   0.8582   0.0825   0.0806   0.1552   0.1171   0.0170   0.1112   3.6233   1.2853   2.6143   1.1377 1.009005 1.716491 
1 1 1   19   35   22 o   2.5920   0.7963   0.0162   0.0771   0.0309   0.1064  -0.0001   0.1119   2.6548   1.1332   2.5292   1.1191 0.1256006 1.592648 
1 1 1   19   35   23 o   3.5638   0.8328   0.1494   0.0722   0.1975   0.0980   0.0926   0.1066   4.0451   1.1545   3.0826   1.2005 0.9625814 1.665570 
1 1 1   19   35   24 o   2.4827   0.7723   0.0022   0.0744  -0.0139   0.1031   0.0197   0.1076   2.3675   1.0586   2.5979   1.1248 -0.2304189 1.544651 
1 1 1   19   35   25 o   2.6462   0.7702   0.0467   0.0658   0.0307   0.0980   0.0599   0.0889   2.5789   1.0937   2.7135   1.0848 -0.1346767 1.540449 
1 1 1   19   35   26 o   2.7168   0.7273   0.0544   0.0591  -0.0109   0.0824   0.1235   0.0848   2.1499   0.9546   3.2836   1.0976 -1.133711 1.454658 
1 1 1   19   35   27 o   3.4432   0.6574   0.1210   0.0547   0.2426   0.0809   0.0189   0.0742   4.6341   0.9057   2.2524   0.9531 2.381714 1.314790 
1 1 1   19   35   28 o   2.3938   0.6944   0.0349   0.0532   0.0434   0.0777   0.0273   0.0729   2.4835   1.0053   2.3040   0.9581 0.1794953 1.388741 
1 1 1   19   35   29 o   3.1273   0.6935   0.1100   0.0488   0.1330   0.0702   0.0886   0.0679   3.3941   0.9794   2.8605   0.9821 0.5335650 1.386943 
1 1 1   19   35   30 o   3.9785   0.5989   0.1783   0.0463   0.2050   0.0656   0.1518   0.0654   4.3082   0.7903   3.6487   0.9000 0.6594548 1.197749 
1 1 1   19   35   31 o   3.3693   0.6485   0.1297   0.0449   0.1196   0.0631   0.1400   0.0641   3.2371   0.9265   3.5015   0.9076 -0.2643676 1.296975 
1 1 1   19   35   32 f   2.0891   0.6170   0.0187   0.0430   0.0168   0.0604   0.0206   0.0613   2.0660   0.8663   2.1123   0.8787 -0.4624367E-01 1.233931 
1 1 1   19   35   33 o   2.3594   0.6321   0.0482   0.0415   0.0321   0.0589   0.0642   0.0586   2.1876   0.8793   2.5313   0.9081 -0.3436592 1.264103 
1 1 1   19   36    0 o   3.8290   1.0327   0.2162   0.1048   0.2162   0.1048   0.2162   0.1048   3.8290   1.4605   3.8290   1.4605 0.000000 0.000000 
1 1 1   19   36    1 o   2.6614   0.7986   0.0312   0.0746   0.0611   0.1062   0.0022   0.1047   2.8509   1.1679   2.4719   1.0894 0.3790455 1.597127 
1 1 1   19   36    2 o   3.2423   0.8627   0.1121   0.0761   0.1091   0.1109   0.1147   0.1045   3.2313   1.2326   3.2533   1.2073 -0.2198982E-01 1.725337 
1 1 1   19   36    3 o   2.9345   0.8425   0.0643   0.0785   0.1077   0.1143   0.0254   0.1081   3.2335   1.2464   2.6354   1.1340 0.5980771 1.685073 
1 1 1   19   36    4 o   4.2314   0.8489   0.2168   0.0763   0.2694   0.1109   0.1695   0.1051   4.7139   1.1786   3.7488   1.2222 0.9650917 1.697888 
1 1 1   19   36    5 o   2.7042   0.8128   0.0345   0.0770   0.0536   0.1107   0.0165   0.1071   2.8333   1.1796   2.5751   1.1186 0.2581859 1.625677 
1 1 1   19   36    6 o   5.5276   0.6851   0.3444   0.0742   0.3566   0.1066   0.3330   0.1033   5.6671   0.9408   5.3882   0.9961 0.2789054 1.370144 
1 1 1   19   36    7 o   5.4701   0.7242   0.3378   0.0772   0.4054   0.1162   0.2843   0.1033   6.0273   0.9640   4.9128   1.0809 1.114402 1.448328 
1 1 1   19   36    8 o   3.0435   0.8032   0.0679   0.0761  -0.0525   0.1104   0.1773   0.1052   2.2632   1.0439   3.8237   1.2209 -1.560477 1.606317 
1 1 1   19   36    9 o   2.6115   0.7971   0.0220   0.0759   0.0283   0.1097   0.0162   0.1053   2.6666   1.1446   2.5563   1.1098 0.1103094 1.594274 
1 1 1   19   36   10 o   2.8566   0.8233   0.0593   0.0747   0.0941   0.1093   0.0287   0.1024   3.1079   1.2145   2.6054   1.1118 0.5025399 1.646583 
1 1 1   19   36   11 o   2.7373   0.8158   0.0393   0.0767   0.0671   0.1108   0.0137   0.1063   2.9234   1.1945   2.5513   1.1115 0.3720868 1.631587 
1 1 1   19   36   12 o   9.7753   0.3812   0.9930   0.0738   1.0128   0.0987   0.9677   0.1113   9.9119   0.4978   9.6387   0.5773 0.2731543 0.7623221 
1 1 1   19   36   13 o   3.0170   0.8082   0.0846   0.0692   0.0386   0.0954   0.1355   0.1004   2.6088   1.0913   3.4253   1.1925 -0.8164728 1.616484 
1 1 1   19   36   14 o   2.3474   0.7476  -0.0227   0.0745  -0.0098   0.1033  -0.0366   0.1074   2.3918   1.0650   2.3029   1.0495 0.8892703E-01 1.495242 
1 1 1   19   36   15 o   6.0050   0.6064   0.3944   0.0726   0.3627   0.1031   0.4256   0.1022   5.7406   0.8982   6.2694   0.8150 -0.5288033 1.212778 
1 1 1   19   36   16 o   2.4815   0.7632   0.0057   0.0721   0.0449   0.1017  -0.0339   0.1021   2.7055   1.1289   2.2575   1.0273 0.4479930 1.526322 
1 1 1   19   36   17 o   3.1417   0.8285   0.0913   0.0753   0.0129   0.1073   0.1672   0.1057   2.5569   1.1154   3.7265   1.2255 -1.169585 1.657028 
1 1 1   19   36   18 o   2.8414   0.8311   0.0567   0.0772   0.0650   0.1066   0.0475   0.1119   2.8798   1.1731   2.8030   1.1777 0.7686973E-01 1.662272 
1 1 1   19   36   19 o   3.2983   0.7344   0.0938   0.0692  -0.0546   0.0986   0.2379   0.0971   2.1204   0.9812   4.4762   1.0929 -2.355835 1.468740 
1 1 1   19   36   20 o   2.2546   0.7188  -0.0255   0.0691  -0.0042   0.0975  -0.0470   0.0979   2.3627   1.0451   2.1465   0.9872 0.2161667 1.437680 
1 1 1   19   36   21 o   2.2883   0.7122  -0.0058   0.0640   0.0227   0.0908  -0.0339   0.0902   2.4576   1.0479   2.1191   0.9647 0.3385103 1.424321 
1 1 1   19   36   22 o   3.2131   0.7914   0.1153   0.0625   0.1277   0.0906   0.1040   0.0864   3.3353   1.1350   3.0909   1.1031 0.2444139 1.582775 
1 1 1   19   36   23 o   2.3003   0.7072   0.0067   0.0607  -0.0010   0.0862   0.0142   0.0854   2.2569   0.9920   2.3437   1.0082 -0.8685875E-01 1.414387 
1 1 1   19   36   24 o   2.6156   0.7350   0.0509   0.0588   0.0842   0.0833   0.0176   0.0832   2.8882   1.0764   2.3430   1.0010 0.5452328 1.469942 
1 1 1   19   36   25 o   2.6468   0.7323   0.0569   0.0574   0.0870   0.0817   0.0276   0.0806   2.9058   1.0691   2.3879   1.0010 0.5179057 1.464583 
1 1 1   19   36   26 o   2.8532   0.7278   0.0823   0.0543   0.1121   0.0774   0.0535   0.0761   3.1494   1.0486   2.5570   1.0097 0.5923281 1.455646 
1 1 1   19   36   27 o   2.5565   0.6989   0.0554   0.0516   0.0772   0.0717   0.0320   0.0744   2.7552   1.0032   2.3578   0.9734 0.3973978 1.397778 
1 1 1   19   36   28 o   1.9583   0.6213  -0.0191   0.0504  -0.0234   0.0685  -0.0140   0.0745   1.8872   0.8525   2.0294   0.9039 -0.1422201 1.242501 
1 1 1   19   36   29 o   3.1535   0.6234   0.1105   0.0443   0.1681   0.0627   0.0527   0.0627   3.8723   0.8333   2.4346   0.9275 1.437697 1.246876 
1 1 1   19   37    0 o   2.3940   0.9617   0.0915   0.0997   0.0915   0.0997   0.0915   0.0997   2.3940   1.3601   2.3940   1.3601 0.000000 0.000000 
1 1 1   19   37    1 o   4.9907   0.7318   0.2942   0.0714   0.2259   0.1058   0.3513   0.0967   4.3057   1.1899   5.6758   0.8521 -1.370077 1.463561 
1 1 1   19   37    2 o   6.7506   0.5228   0.4859   0.0705   0.5035   0.1029   0.4704   0.0967   6.8591   0.7504   6.6421   0.7281 0.2170372 1.045612 
1 1 1   19   37    3 o   3.3171   0.8516   0.1214   0.0741   0.0890   0.1068   0.1515   0.1029   3.0558   1.1992   3.5784   1.2096 -0.5225635 1.703279 
1 1 1   19   37    4 o   5.0575   0.7487   0.2995   0.0733   0.2852   0.1055   0.3128   0.1018   4.9074   1.1019   5.2075   1.0138 -0.3001513 1.497316 
1 1 1   19   37    5 o   6.9702   0.5276   0.5197   0.0734   0.5230   0.1013   0.5161   0.1066   7.0072   0.7225   6.9332   0.7690 0.7403898E-01 1.055136 
1 1 1   19   37    6 o   4.5517   0.7642   0.2481   0.0701   0.1732   0.0996   0.3216   0.0988   3.7905   1.1851   5.3129   0.9652 -1.522418 1.528441 
1 1 1   19   37    7 o   3.2874   0.8364   0.1198   0.0708   0.0973   0.1007   0.1417   0.0996   3.0915   1.1759   3.4833   1.1896 -0.3918509 1.672722 
1 1 1   19   37    8 o   2.8990   0.8269   0.0681   0.0736   0.0879   0.1096   0.0518   0.0993   3.0637   1.2109   2.7342   1.1263 0.3295708 1.653725 
1 1 1   19   37    9 o   2.4655   0.7737  -0.0066   0.0767  -0.0337   0.1107   0.0184   0.1065   2.3504   1.0696   2.5805   1.1181 -0.2301574 1.547302 
1 1 1   19   37   10 o   5.1125   0.7484   0.3069   0.0739   0.2803   0.1074   0.3310   0.1019   4.8461   1.1278   5.3789   0.9842 -0.5327678 1.496885 
1 1 1   19   37   11 o   2.3237   0.7553  -0.0488   0.0800  -0.0204   0.1188  -0.0723   0.1081   2.4929   1.1247   2.1544   1.0084 0.3385537 1.510609 
1 1 1   19   37   12 o   3.0333   0.8598   0.0709   0.0840  -0.0052   0.1242   0.1351   0.1141   2.6152   1.1659   3.4514   1.2641 -0.8361959 1.719677 
1 1 1   19   37   13 o   2.3305   0.7367  -0.0183   0.0709  -0.0475   0.0982   0.0135   0.1024   2.1481   0.9884   2.5129   1.0927 -0.3647833 1.473403 
1 1 1   19   37   14 o   6.4286   0.5179   0.4430   0.0662   0.4813   0.0920   0.4020   0.0953   6.7443   0.6822   6.1128   0.7793 0.6314688 1.035709 
1 1 1   19   37   15 o   4.1232   0.7653   0.2017   0.0639   0.2009   0.0908   0.2025   0.0899   4.1122   1.0876   4.1342   1.0769 -0.2195168E-01 1.530528 
1 1 1   19   37   16 o   3.3339   0.7703   0.1275   0.0600   0.1545   0.0844   0.0999   0.0854   3.6199   1.0830   3.0479   1.0957 0.5719285 1.540590 
1 1 1   19   37   17 o   2.5375   0.7158   0.0459   0.0561   0.0773   0.0786   0.0134   0.0800   2.7960   1.0453   2.2791   0.9781 0.5169642 1.431579 
1 1 1   19   37   18 o   2.8215   0.7239   0.0794   0.0536   0.0525   0.0745   0.1084   0.0772   2.5335   0.9992   3.1094   1.0477 -0.5758564 1.447817 
1 1 1   19   37   19 o   2.8437   0.7052   0.0800   0.0525   0.1277   0.0745   0.0331   0.0739   3.3252   1.0219   2.3621   0.9720 0.9631515 1.410394 
1 1 1   19   37   20 o   2.5819   0.7036   0.0506   0.0531   0.0962   0.0790   0.0131   0.0717   2.9852   1.0562   2.1786   0.9300 0.8066278 1.407277 
1 1 1   19   37   21 o   3.8701   0.6333   0.1708   0.0484   0.2060   0.0688   0.1363   0.0683   4.3006   0.8292   3.4396   0.9575 0.8609538 1.266617 
1 1 1   19   37   22 o   2.1192   0.6446   0.0080   0.0494   0.0035   0.0689   0.0127   0.0708   2.0736   0.8990   2.1648   0.9241 -0.9124541E-01 1.289246 
1 1 1   19   37   23 o   2.8045   0.7009   0.0772   0.0524   0.1237   0.0727   0.0272   0.0754   3.2787   1.0099   2.3304   0.9723 0.9482684 1.401849 
1 1 1   19   37   24 o   2.1723   0.6441   0.0192   0.0474   0.0301   0.0663   0.0079   0.0678   2.2535   0.9227   2.0910   0.8989 0.1624916 1.288180 
1 1 1   19   37   25 o   2.4726   0.6806   0.0513   0.0485   0.0590   0.0672   0.0430   0.0701   2.5370   0.9622   2.4083   0.9629 0.1286812 1.361253 
1 1 1   19   38    0 o   4.4454   0.7064   0.2344   0.0774   0.2344   0.0774   0.2344   0.0774   4.4454   0.9991   4.4454   0.9991 0.000000 0.000000 
1 1 1   19   38    1 o   4.3587   0.6216   0.2134   0.0531   0.1784   0.0760   0.2467   0.0742   3.9269   0.9720   4.7904   0.7749 -0.8635137 1.243102 
1 1 1   19   38    2 o   1.8772   0.6176  -0.0539   0.0561  -0.0594   0.0818  -0.0490   0.0772   1.8832   0.8800   1.8712   0.8669 0.1201522E-01 1.235279 
1 1 1   19   38    3 o   2.1325   0.6663  -0.0076   0.0559   0.0034   0.0806  -0.0178   0.0776   2.2180   0.9670   2.0470   0.9169 0.1709957 1.332581 
1 1 1   19   38    4 o   3.2411   0.7644   0.1188   0.0584   0.1393   0.0846   0.1001   0.0807   3.4515   1.0941   3.0308   1.0678 0.4207680 1.528846 
1 1 1   19   38    5 o   2.2212   0.6864  -0.0007   0.0583  -0.0227   0.0826   0.0213   0.0824   2.0824   0.9386   2.3601   1.0017 -0.2776909 1.372786 
1 1 1   19   38    6 o   5.7741   0.4953   0.3579   0.0558   0.2698   0.0785   0.4475   0.0792   5.0061   0.7842   6.5421   0.6052 -1.535989 0.9906023 
1 1 1   19   38    7 o   4.1139   0.7275   0.2001   0.0602   0.1659   0.0877   0.2307   0.0829   3.7401   1.0997   4.4877   0.9527 -0.7476380 1.455003 
1 1 1   19   38    8 o   2.4978   0.7163   0.0382   0.0572   0.0733   0.0815   0.0042   0.0803   2.7761   1.0576   2.2196   0.9664 0.5565922 1.432635 
1 1 1   19   38    9 o   2.6282   0.6989   0.0480   0.0563  -0.0304   0.0816   0.1191   0.0777   2.0280   0.9217   3.2283   1.0508 -1.200315 1.397757 
1 1 1   19   38   10 o   2.4884   0.7163   0.0415   0.0563   0.0275   0.0800   0.0551   0.0791   2.3810   0.9979   2.5959   1.0279 -0.2148654 1.432596 
1 1 1   19   38   11 o   5.2679   0.4759   0.2930   0.0501   0.3035   0.0718   0.2830   0.0700   5.3616   0.6696   5.1742   0.6764 0.1873446 0.9517878 
1 1 1   19   38   12 o   2.5116   0.7040   0.0486   0.0531   0.0662   0.0751   0.0311   0.0750   2.6658   1.0152   2.3574   0.9755 0.3083630 1.407904 
1 1 1   19   38   13 o   2.1105   0.6343   0.0007   0.0495  -0.0504   0.0716   0.0478   0.0687   1.7820   0.8290   2.4391   0.9604 -0.6570966 1.268673 
1 1 1   19   38   14 o   2.0499   0.6258   0.0044   0.0470   0.0148   0.0663  -0.0061   0.0665   2.1264   0.9007   1.9733   0.8692 0.1531492 1.251696 
1 1 1   19   38   15 o   2.5815   0.6752   0.0643   0.0464   0.0723   0.0654   0.0562   0.0659   2.6660   0.9591   2.4970   0.9506 0.1690681 1.350440 
1 1 1   19   38   16 o   2.8043   0.6635   0.0855   0.0438   0.0923   0.0618   0.0788   0.0622   2.8863   0.9375   2.7224   0.9393 0.1639020 1.327089 
1 1 1   19   38   17 o   1.9336   0.6002  -0.0046   0.0445  -0.0033   0.0632  -0.0060   0.0628   1.9465   0.8524   1.9207   0.8452 0.2582741E-01 1.200449 
1 1 1   19   38   18 o   2.6171   0.6377   0.0685   0.0423   0.0348   0.0600   0.1019   0.0597   2.2268   0.8908   3.0074   0.9129 -0.7806304 1.275460 
1 1 1   19   38   19 o   2.3058   0.6294   0.0444   0.0412   0.0462   0.0582   0.0426   0.0584   2.3233   0.8909   2.2884   0.8894 0.3484249E-01 1.258828 
1 1 1   19   38   20 o   2.3562   0.7741  -0.0684   0.0888  -0.1017   0.1353  -0.0433   0.1177   2.3326   1.1000   2.3797   1.0894 -0.4708600E-01 1.548145 
1 1 1   19   39    0 o   2.3671   0.8548   0.0905   0.0715   0.0905   0.0715   0.0905   0.0715   2.3671   1.2089   2.3671   1.2089 0.000000 0.000000 
1 1 1   19   39    1 o   3.0230   0.6950   0.0927   0.0550   0.0111   0.0798   0.1666   0.0760   2.2609   0.9737   3.7851   0.9921 -1.524119 1.390069 
1 1 1   19   39    2 o   2.3008   0.6876   0.0210   0.0544   0.0230   0.0798   0.0194   0.0743   2.3447   0.9901   2.2570   0.9543 0.8772254E-01 1.375117 
1 1 1   19   39    3 o   4.5417   0.5332   0.2217   0.0471   0.2579   0.0698   0.1913   0.0639   4.9265   0.7087   4.1568   0.7968 0.7697434 1.066374 
1 1 1   19   39    4 o   2.0869   0.6415  -0.0034   0.0509   0.0265   0.0730  -0.0316   0.0709   2.2984   0.9574   1.8754   0.8542 0.4229676 1.283089 
1 1 1   19   39    5 o   1.8495   0.5987  -0.0359   0.0500  -0.0495   0.0707  -0.0223   0.0706   1.7743   0.8250   1.9247   0.8679 -0.1503450 1.197418 
1 1 1   19   39    6 o   2.2095   0.6417   0.0230   0.0464  -0.0030   0.0645   0.0510   0.0668   1.9667   0.8612   2.4523   0.9517 -0.4856284 1.283478 
1 1 1   19   39    7 o   2.1830   0.6401   0.0239   0.0458   0.0257   0.0644   0.0220   0.0651   2.1947   0.9059   2.1714   0.9046 0.2330256E-01 1.280222 
1 1 1   19   39    8 o   3.0439   0.6298   0.1033   0.0425   0.0662   0.0601   0.1405   0.0602   2.5643   0.9195   3.5236   0.8610 -0.9593279 1.259661 
1 1 1   19   39    9 o   1.8718   0.5893  -0.0135   0.0445  -0.0058   0.0640  -0.0208   0.0619   1.9395   0.8533   1.8042   0.8130 0.1352781 1.178615 
1 1 1   19   39   10 o   2.7729   0.6686   0.0828   0.0443   0.0781   0.0677   0.0863   0.0587   2.7419   0.9766   2.8038   0.9135 -0.6191015E-01 1.337249 
1 1 1   19   39   11 o   2.8316   0.6528   0.0881   0.0425   0.0811   0.0595   0.0954   0.0607   2.7394   0.9192   2.9239   0.9271 -0.1844912 1.305608 
1 1 1   19   39   12 o   2.4464   0.7392   0.0113   0.0649  -0.0269   0.0868   0.0599   0.0979   2.1121   0.9566   2.7806   1.1273 -0.6684980 1.478494 
1 1 1   20    1    0 o  618.684   3.5626  3829.78   62.332  3829.78   62.332  3829.78   62.332  618.684   5.0382  618.684   5.0382 0.000000 0.000000 
1 1 1   20    1    1 o  295.502   1.7974  873.060   10.606  868.007   14.575  878.749   15.463  294.595   2.4737  296.410   2.6085 -1.814514 3.594889 
1 1 1   20    1    2 o  224.109   1.5367  502.335   6.8875  505.946   9.7196  498.693   9.7613  224.918   2.1607  223.300   2.1857 1.618195 3.073406 
1 1 1   20    1    3 o  242.885   1.5298  589.939   7.4277  587.919   10.336  592.096   10.682  242.455   2.1315  243.314   2.1950 -0.8588562 3.059601 
1 1 1   20    1    4 o  196.777   1.8452  388.201   7.2166  378.610   10.754  396.058   9.7336  194.559   2.7637  198.996   2.4457 -4.437088 3.690474 
1 1 1   20    1    5 o   95.191   1.8366   90.983   3.4654   93.511   4.6396   87.794   5.2119   96.693   2.3992   93.688   2.7815 3.004936 3.673228 
1 1 1   20    1    6 o  466.633   2.3861  2177.70   22.265  2201.43   31.847  2155.01   31.141  469.119   3.3943  464.148   3.3546 4.970978 4.772299 
1 1 1   20    1    7 o  571.115   3.0016  3262.34   34.120  3273.93   50.853  3252.86   46.015  572.023   4.4450  570.207   4.0349 1.815613 6.003201 
1 1 1   20    1    8 o  426.825   2.6476  1820.17   22.509  1797.23   30.399  1848.02   33.490  423.859   3.5860  429.791   3.8960 -5.932678 5.295175 
1 1 1   20    1    9 o  506.540   2.5618  2566.46   25.950  2589.75   37.043  2544.01   36.363  508.796   3.6403  504.285   3.6054 4.511200 5.123548 
1 1 1   20    1   10 o  210.243   1.6447  442.169   6.8741  442.756   9.2317  441.438   10.299  210.402   2.1938  210.085   2.4511 0.3173370 3.289454 
1 1 1   20    1   11 o  171.247   2.5197  296.002   8.4156  306.044   10.869  280.970   13.298  174.914   3.1069  167.580   3.9677 7.334732 5.039411 
1 1 1   20    1   12 o   82.455   2.0421   68.020   3.3650   67.655   4.8472   68.360   4.6752   82.241   2.9470   82.669   2.8277 -0.4286194 4.084158 
1 1 1   20    1   13 o  304.503   1.8464  927.421   11.244  930.831   15.964  924.063   15.841  305.058   2.6166  303.947   2.6058 1.110840 3.692803 
1 1 1   20    1   14 o  276.582   1.7321  764.978   9.5798  775.016   13.692  755.351   13.408  278.359   2.4594  274.805   2.4396 3.553680 3.464133 
1 1 1   20    1   15 o  517.551   3.1979  2682.49   32.891  2695.71   44.151  2666.01   49.304  519.009   4.2533  516.093   4.7766 2.916138 6.395882 
1 1 1   20    1   16 o  372.041   2.4403  1384.32   18.129  1375.38   24.905  1394.40   26.441  370.769   3.3585  373.312   3.5413 -2.543640 4.880642 
1 1 1   20    1   17 o  144.591   1.6436  208.391   4.5888  211.891   7.5777  206.365   5.7664  145.541   2.6033  143.640   2.0072 1.901108 3.287258 
1 1 1   20    1   18 f   90.622   1.8558   82.145   3.3634   81.357   4.7286   82.952   4.7850   90.182   2.6217   91.062   2.6273 -0.8797455 3.711629 
1 1 1   20    1   19 o  150.873   1.8227  227.350   5.4853  222.991   7.4596  232.482   8.0940  149.303   2.4981  152.443   2.6548 -3.140808 3.645331 
1 1 1   20    1   20 o  169.750   1.4280  288.011   4.7870  286.880   6.2846  289.574   7.3883  169.357   1.8554  170.143   2.1712 -0.7862701 2.855995 
1 1 1   20    1   21 o  208.790   1.4315  436.160   5.9727  433.590   8.6118  438.543   8.2908  208.195   2.0682  209.384   1.9798 -1.188538 2.863059 
1 1 1   20    1   22 o  286.591   1.7954  821.555   10.289  832.371   14.750  811.306   14.358  288.427   2.5570  284.756   2.5212 3.670807 3.590890 
1 1 1   20    1   23 o  279.743   1.5851  783.002   8.8663  785.885   12.418  780.004   12.663  280.270   2.2153  279.217   2.2676 1.053802 3.170162 
1 1 1   20    1   24 o  108.870   1.4327  118.411   3.1128  120.962   4.5759  116.214   4.2468  109.958   2.0808  107.781   1.9701 2.177048 2.865443 
1 1 1   20    1   25 o  218.624   1.3491  478.088   5.8970  480.773   8.4597  475.550   8.2246  219.220   1.9295  218.028   1.8861 1.192184 2.698233 
1 1 1   20    1   26 o   53.830   1.7147   29.095   1.8379   32.114   2.5916   26.040   2.6068   56.651   2.2873   51.008   2.5553 5.642361 3.429492 
1 1 1   20    1   27 f   92.712   1.1854   86.009   2.1972   88.713   3.1086   83.310   3.1060   94.169   1.6505   91.255   1.7018 2.913757 2.370756 
1 1 1   20    1   28 o   97.482   1.2081   95.070   2.3553   95.548   3.3398   94.597   3.3220   97.726   1.7088   97.238   1.7082 0.4876709 2.416163 
1 1 1   20    1   29 o  125.401   1.0326  157.384   2.5645  157.813   3.3993  156.817   3.9068  125.603   1.3532  125.200   1.5602 0.4039764 2.065289 
1 1 1   20    1   30 o   30.845   2.1083   9.5104   1.2900   11.277   1.8782   7.9327   1.7749   33.555   2.7987   28.136   3.1540 5.418198 4.216671 
1 1 1   20    1   31 o  158.685   1.0604  251.937   3.3641  252.236   4.8267  251.654   4.6913  158.775   1.5200  158.594   1.4790 0.1809082 2.120811 
1 1 1   20    1   32 o  121.366   0.9039  146.963   2.1851  151.632   3.2601  143.154   2.9444  123.110   1.3241  119.622   1.2307 3.487282 1.807713 
1 1 1   20    1   33 o   26.338   1.9805   7.0506   1.0281   6.1664   1.5253   7.7867   1.3918   24.798   3.0756   27.879   2.4961 -3.081503 3.961026 
1 1 1   20    1   34 o  142.066   0.9271  202.057   2.6314  204.704   3.6504  199.194   3.7965  143.037   1.2760  141.095   1.3454 1.942184 1.854253 
1 1 1   20    1   35 o  220.232   1.2317  485.557   5.4250  486.127   7.6451  484.979   7.6995  220.364   1.7346  220.101   1.7491 0.2623596 2.463384 
1 1 1   20    1   36 o  133.754   0.8526  178.964   2.2805  181.570   3.2588  176.464   3.1925  134.708   1.2096  132.801   1.2020 1.907135 1.705262 
1 1 1   20    1   37 o  113.554   0.7871  129.013   1.7875  128.723   2.5184  129.307   2.5377  113.425   1.1101  113.682   1.1161 -0.2568741 1.574211 
1 1 1   20    1   38 o   52.479   0.9262   27.638   0.9676   28.443   1.3177   26.697   1.4253   53.312   1.2358   51.646   1.3799 1.666527 1.852427 
1 1 1   20    1   39 o   64.067   0.7808   40.994   0.9994   43.066   1.4519   39.128   1.3779   65.603   1.1066   62.532   1.1017 3.070839 1.561528 
1 1 1   20    1   40 o   11.831   2.6358   1.3931   0.6945   1.3642   0.9566   1.4254   1.0100   11.694   3.6753   11.967   3.7791 -0.2722836 5.271602 
1 1 1   20    1   41 o   76.931   0.6764   59.186   1.0404   57.987   1.4480   60.466   1.4958   76.126   0.9511   77.736   0.9621 -1.609863 1.352850 
1 1 1   20    1   42 o   16.899   1.8827   2.9797   0.6061   3.4915   0.8290   2.3919   0.8884   18.651   2.2224   15.148   3.0396 3.502454 3.765345 
1 1 1   20    1   43 o   95.897   0.6699   92.002   1.2844   93.259   1.8445   90.818   1.7896   96.532   0.9554   95.262   0.9393 1.270218 1.339793 
1 1 1   20    1   44 o   53.481   0.6155   28.640   0.6579   29.497   0.9252   27.762   0.9358   54.292   0.8520   52.669   0.8884 1.622536 1.230900 
1 1 1   20    1   45 o   14.798   1.4870   2.2346   0.4293   2.3787   0.5602   2.0296   0.6682   15.394   1.8194   14.202   2.3526 1.192080 2.974052 
1 1 1   20    1   46 o   62.050   0.7420   38.648   0.9176   39.853   1.2580   37.278   1.3413   63.090   0.9970   61.010   1.0993 2.080257 1.484053 
1 1 1   20    1   47 o   40.711   0.8523   16.621   0.6928   17.796   0.9838   15.464   0.9758   42.143   1.1673   39.279   1.2422 2.864017 1.704573 
1 1 1   20    1   48 o   62.390   0.6634   38.983   0.8273   38.957   1.1495   39.010   1.1916   62.370   0.9215   62.410   0.9547 -0.3925705E-01 1.326853 
1 1 1   20    1   49 o   55.169   0.6701   30.479   0.7390   30.818   1.0636   30.163   1.0276   55.463   0.9588   54.874   0.9364 0.5895424 1.340217 
1 1 1   20    1   50 f   26.374   1.0300   6.9929   0.5423   6.9768   0.7908   7.0073   0.7450   26.341   1.5011   26.407   1.4107 -0.6596184E-01 2.059983 
1 1 1   20    1   51 o   15.209   1.6544   2.3387   0.5020   2.5231   0.7420   2.1831   0.6817   15.758   2.3544   14.661   2.3248 1.097087 3.308727 
1 1 1   20    1   52 f   31.734   0.8210   10.067   0.5159   10.448   0.7935   9.7881   0.6790   32.243   1.2305   31.225   1.0872 1.018299 1.642011 
1 1 1   20    1   53 o   18.416   1.1555   3.4214   0.4250   3.6126   0.6212   3.2531   0.5827   18.897   1.6435   17.935   1.6246 0.9624596 2.310932 
1 1 1   20    1   54 o   8.4043   1.9024   0.7063   0.3707   0.4796   0.5225   0.9361   0.5260   7.4318   2.7070   9.3769   2.6736 -1.945144 3.804752 
1 1 1   20    1   55 o   19.295   0.8892   3.7594   0.3424   4.1023   0.4902   3.4329   0.4784   20.160   1.2159   18.430   1.2978 1.729839 1.778379 
1 1 1   20    1   56 o   18.053   1.0322   3.3561   0.3660   3.0434   0.5572   3.5933   0.4853   17.271   1.6131   18.835   1.2883 -1.563568 2.064429 
1 1 1   20    1   57 o   7.1178   1.7058   0.5049   0.2893   0.5292   0.4192   0.4829   0.3997   7.2502   2.4410   6.9854   2.3834 0.2647343 3.411608 
1 1 1   20    1   58 f   18.430   0.7329   3.4112   0.2689   3.7365   0.4049   3.1545   0.3596   19.206   1.0541   17.654   1.0184 1.551445 1.465735 
1 1 1   20    1   59 o   17.338   0.7461   3.0529   0.2587   3.0174   0.3639   3.0893   0.3678   17.236   1.0557   17.440   1.0546 -0.2044163 1.492169 
1 1 1   20    1   60 o   13.280   0.7598   1.7748   0.1959   1.7042   0.2468   1.8951   0.3222   12.955   0.9527   13.605   1.1839 -0.6501980 1.519639 
1 1 1   20    1   61 o   12.724   0.7313   1.6900   0.1797   1.8174   0.2317   1.4978   0.2846   13.379   0.8658   12.069   1.1788 1.310230 1.462639 
1 1 1   20    1   62 o   10.791   0.8977   1.2330   0.1898   1.0951   0.2881   1.3389   0.2524   10.197   1.4126   11.386   1.1082 -1.189189 1.795410 
1 1 1   20    1   63 o   11.931   0.8814   1.5374   0.1892   1.3957   0.3442   1.5988   0.2264   11.387   1.5113   12.474   0.9075 -1.086480 1.762851 
1 1 1   20    1   64 o   6.6654   1.0404   0.4940   0.1334   0.5402   0.2085   0.4619   0.1736   6.8966   1.5497   6.4343   1.3885 0.4622674 2.080782 
1 1 1   20    1   65 o   9.2272   0.6496   0.8920   0.1165   0.8711   0.1867   0.9054   0.1490   9.0901   1.0269   9.3642   0.7958 -0.2741165 1.299210 
1 1 1   20    1   66 o   4.9799   0.9285   0.3006   0.1054   0.1026   0.1652   0.4364   0.1369   3.6718   1.4743   6.2880   1.1292 -2.616220 1.857059 
1 1 1   20    1   67 o   2.9776   0.9074   0.0106   0.0964   0.0652   0.1546  -0.0241   0.1233   3.3460   1.3936   2.6091   1.1625 0.7368422 1.814804 
1 1 1   20    1   68 o   12.082   0.3029   1.5930   0.0565   1.3157   0.1252   1.6638   0.0633   11.303   0.5536   12.861   0.2460 -1.557798 0.6058259 
1 1 1   20    1   69 o   6.9447   0.6060   0.5184   0.0806   0.5552   0.1364   0.4987   0.0999   7.0513   0.9672   6.8380   0.7302 0.2133141 1.211913 
1 1 1   20    1   70 o   4.3002   0.8613   0.2330   0.0796   0.1741   0.1234   0.2749   0.1042   3.7864   1.3218   4.8140   1.1047 -1.027610 1.722647 
1 1 1   20    1   71 o   4.0297   0.8056   0.2024   0.0672   0.1582   0.1211   0.2220   0.0807   3.6542   1.3059   4.4052   0.9436 -0.7510624 1.611129 
1 1 1   20    1   72 o   4.7720   0.7522   0.2679   0.0701   0.2404   0.0994   0.2952   0.0989   4.4888   1.1114   5.0552   1.0140 -0.5663829 1.504433 
1 1 1   20    1   73 o   4.1397   0.6494   0.1913   0.0432   0.1910   0.0479   0.1928   0.0997   4.2874   0.5588   3.9920   1.1724 0.2954063 1.298760 
1 1 1   20    1   74 o   2.8075   0.7484   0.0753   0.0582   0.0508   0.0832   0.0988   0.0815   2.5937   1.0442   3.0214   1.0723 -0.4277236 1.496746 
1 1 1   20    1   75 o   2.7137   0.7006   0.0552   0.0542   0.1325   0.0808  -0.0079   0.0730   3.3777   1.0689   2.0498   0.9059 1.327842 1.401148 
1 1 1   20    1   76 o   2.3409   0.6795   0.0313   0.0502   0.0462   0.0792   0.0213   0.0648   2.5206   1.0170   2.1612   0.9015 0.3593853 1.359086 
1 1 1   20    2    0 o   75.810   2.1472   57.755   4.5881   57.755   4.5881   57.755   4.5881   75.810   3.0366   75.810   3.0366 0.000000 0.000000 
1 1 1   20    2    1 o  181.068   1.4192  327.894   5.1393  328.157   7.2596  327.629   7.2764  181.141   2.0039  180.995   2.0101 0.1459656 2.838323 
1 1 1   20    2    2 o  345.923   2.3068  1196.93   15.959  1189.43   22.451  1204.59   22.689  344.828   3.2554  347.018   3.2691 -2.190094 4.613538 
1 1 1   20    2    3 o  278.609   1.6279  776.194   9.0697  767.239   12.702  785.509   12.955  276.970   2.2930  280.247   2.3113 -3.277893 3.255764 
1 1 1   20    2    4 f  376.326   2.0411  1416.84   15.358  1429.91   21.520  1403.27   21.925  378.096   2.8458  374.555   2.9268 3.541138 4.082287 
1 1 1   20    2    5 o  213.280   1.6544  456.218   6.9828  445.959   10.613  464.049   9.2725  211.158   2.5130  215.403   2.1524 -4.245667 3.308777 
1 1 1   20    2    6 o  189.300   1.7053  358.399   6.4557  357.808   9.0577  359.010   9.2035  189.142   2.3944  189.459   2.4289 -0.3170013 3.410696 
1 1 1   20    2    7 o  510.673   2.5814  2608.73   26.364  2627.23   37.545  2590.74   37.029  512.459   3.6632  508.888   3.6382 3.570129 5.162896 
1 1 1   20    2    8 o  247.970   2.0248  611.057   9.7804  632.398   15.857  597.953   12.425  251.435   3.1533  244.505   2.5409 6.929840 4.049623 
1 1 1   20    2    9 o   48.163   3.1830   23.303   3.0541   21.565   4.3991   24.920   4.2433   46.420   4.7384   49.905   4.2514 -3.484478 6.366037 
1 1 1   20    2   10 f  189.271   1.7736  358.241   6.6705  357.674   8.9364  358.953   10.024  189.105   2.3628  189.438   2.6457 -0.3331146 3.547208 
1 1 1   20    2   11 o  309.752   2.1127  960.105   12.970  957.318   19.699  962.237   17.233  309.348   3.1839  310.156   2.7781 -0.8074036 4.225492 
1 1 1   20    2   12 o  235.218   1.7268  553.055   8.0975  557.699   11.961  549.126   11.002  236.127   2.5328  234.309   2.3478 1.817795 3.453553 
1 1 1   20    2   13 o  421.132   2.4950  1774.43   21.014  1775.76   29.813  1773.12   29.625  421.288   3.5384  420.976   3.5186 0.3120728 4.990061 
1 1 1   20    2   14 f  554.796   3.1943  3080.76   35.444  3082.11   50.206  3079.42   50.044  554.916   4.5237  554.675   4.5111 0.2413330 6.388605 
1 1 1   20    2   15 o  196.682   1.7321  386.122   6.7724  379.702   9.0581  394.259   10.198  194.835   2.3246  198.529   2.5684 -3.693985 3.464143 
1 1 1   20    2   16 o   84.102   1.9414   70.977   3.2262   69.295   4.9305   72.237   4.2663   83.225   2.9622   84.979   2.5102 -1.753868 3.882738 
1 1 1   20    2   17 o   92.418   1.6217   85.379   2.9965   88.126   4.3005   82.787   4.1777   93.862   2.2909   90.975   2.2961 2.887566 3.243440 
1 1 1   20    2   18 o  201.713   1.4825  407.005   5.9789  407.727   8.3562  406.248   8.5582  201.897   2.0694  201.529   2.1233 0.3679962 2.964978 
1 1 1   20    2   19 o   99.749   1.5629   99.904   3.0909   96.508   4.6456  102.601   4.1403   98.219   2.3649  101.278   2.0440 -3.058372 3.125835 
1 1 1   20    2   20 o  200.740   1.3767  403.642   5.4968  408.600   7.4209  397.614   8.1819  202.111   1.8359  199.369   2.0519 2.742157 2.753334 
1 1 1   20    2   21 o  173.845   1.4663  302.491   5.0956  308.607   7.1385  296.138   7.2759  175.639   2.0322  172.052   2.1144 3.587494 2.932670 
1 1 1   20    2   22 o   95.804   1.2439   91.815   2.3787   91.870   3.2645   91.753   3.4731   95.835   1.7032   95.772   1.8132 0.6262970E-01 2.487703 
1 1 1   20    2   23 o  141.020   1.1890  199.589   3.3297  205.051   4.4865  192.891   4.9680  143.178   1.5668  138.862   1.7888 4.315659 2.377944 
1 1 1   20    2   24 o  236.315   1.4948  559.196   7.0589  577.811   9.9033  539.972   10.064  240.319   2.0605  232.311   2.1661 8.007996 2.989543 
1 1 1   20    2   25 o  198.702   1.1815  394.917   4.6944  392.545   6.5678  397.395   6.7122  198.092   1.6578  199.311   1.6839 -1.219009 2.362955 
1 1 1   20    2   26 o  288.152   1.5892  830.880   9.1292  831.598   13.466  830.269   12.419  288.259   2.3357  288.045   2.1557 0.2133484 3.178463 
1 1 1   20    2   27 o  156.620   1.1873  244.758   3.6989  239.426   4.9549  251.469   5.5591  154.702   1.6014  158.538   1.7532 -3.836548 2.374538 
1 1 1   20    2   28 o  251.930   1.6358  632.841   8.0724  647.262   12.848  623.435   10.376  254.269   2.5264  249.591   2.0787 4.678070 3.271651 
1 1 1   20    2   29 f  135.988   1.1655  184.962   3.1466  184.477   4.1999  185.582   4.7506  135.789   1.5465  136.186   1.7442 -0.3968048 2.331035 
1 1 1   20    2   30 o  125.783   1.0134  158.458   2.5431  160.842   3.4910  155.763   3.7123  126.795   1.3766  124.772   1.4876 2.022781 2.026851 
1 1 1   20    2   31 o  138.763   1.0154  192.481   2.8070  190.687   3.7974  194.643   4.1679  138.054   1.3753  139.473   1.4942 -1.418259 2.030781 
1 1 1   20    2   32 o  101.995   0.9820  104.510   1.9868  107.708   2.6683  100.531   2.9762  103.757   1.2859  100.232   1.4847 3.524750 1.964086 
1 1 1   20    2   33 o  184.967   1.0725  342.350   3.9645  343.067   5.7198  341.688   5.5000  185.150   1.5446  184.783   1.4882 0.3672791 2.144920 
1 1 1   20    2   34 o   54.668   1.0818   29.913   1.1813   29.967   1.6316   29.854   1.7126   54.721   1.4908   54.615   1.5679 0.1061478 2.163511 
1 1 1   20    2   35 f  211.146   1.1896  445.662   4.9950  452.471   7.4998  440.234   6.6963  212.581   1.7640  209.710   1.5966 2.870743 2.379215 
1 1 1   20    2   36 o   72.734   0.8551   52.926   1.2404   52.789   1.6911   53.084   1.8250   72.635   1.1641   72.834   1.2528 -0.1992569 1.710213 
1 1 1   20    2   37 o   48.567   0.9537   23.616   0.9261   24.059   1.3004   23.160   1.3190   49.030   1.3262   48.104   1.3710 0.9256058 1.907488 
1 1 1   20    2   38 o   42.849   1.0091   18.379   0.8644   18.336   1.2035   18.425   1.2422   42.798   1.4061   42.900   1.4478 -0.1028671 2.018185 
1 1 1   20    2   39 o   22.109   1.7340   4.9749   0.7556   5.5129   1.0245   4.3332   1.1189   23.446   2.1848   20.771   2.6933 2.674849 3.468027 
1 1 1   20    2   40 o   98.345   0.7037   96.685   1.3829   94.627   1.9086   98.959   2.0065   97.246   0.9813   99.445   1.0088 -2.199379 1.407378 
1 1 1   20    2   41 o  120.648   0.7477  145.641   1.8033  144.491   2.5068  146.874   2.5961  120.156   1.0432  121.141   1.0715 -0.9843750 1.495433 
1 1 1   20    2   42 o   10.602   2.4399   1.0936   0.5991   1.2814   0.8242   0.8831   0.8724   11.225   3.3885   9.9787   3.5114 1.245888 4.879784 
1 1 1   20    2   43 o   98.373   0.6524   96.853   1.2831   96.905   1.7892   96.798   1.8411   98.401   0.9092   98.345   0.9360 0.5634308E-01 1.304889 
1 1 1   20    2   44 o   30.383   0.8537   9.2924   0.5152   9.7255   0.6992   8.7780   0.7620   31.164   1.1217   29.601   1.2872 1.563341 1.707355 
1 1 1   20    2   45 o   40.278   0.6084   16.109   0.4859   15.316   0.6402   17.186   0.7463   39.120   0.8182   41.436   0.9005 -2.315868 1.216711 
1 1 1   20    2   46 o   39.684   0.8310   16.328   0.6192   14.073   1.0364   17.580   0.7722   37.464   1.3832   41.903   0.9214 -4.438946 1.661996 
1 1 1   20    2   47 o   41.007   0.8441   16.894   0.6904   16.212   1.0014   17.512   0.9532   40.213   1.2451   41.802   1.1401 -1.589439 1.688233 
1 1 1   20    2   48 f   21.407   1.3915   4.6526   0.5906   4.0761   0.8517   5.1867   0.8198   20.107   2.1179   22.706   1.8053 -2.599771 2.782902 
1 1 1   20    2   49 o   57.612   0.7261   33.309   0.8351   33.979   1.1531   32.569   1.2110   58.228   0.9902   56.997   1.0623 1.230907 1.452263 
1 1 1   20    2   50 o   54.531   0.6686   29.810   0.7292   29.788   1.0383   29.831   1.0243   54.511   0.9523   54.552   0.9388 -0.4096985E-01 1.337269 
1 1 1   20    2   51 o   19.541   1.2996   3.8558   0.5068   3.8961   0.7428   3.8206   0.6933   19.630   1.8920   19.451   1.7822 0.1790466 2.599172 
1 1 1   20    2   52 o   26.156   0.9233   6.8928   0.4816   6.7907   0.7061   6.9816   0.6584   25.968   1.3596   26.344   1.2497 -0.3768349 1.846683 
1 1 1   20    2   53 o   7.8034   1.9349   0.4658   0.4085   0.9488   0.5835   0.0016   0.5721   9.4900   2.8484   6.1169   2.6196 3.373113 3.869843 
1 1 1   20    2   54 o   33.526   0.6288   11.297   0.4213   11.727   0.5945   10.863   0.5972   34.171   0.8700   32.882   0.9081 1.288712 1.257537 
1 1 1   20    2   55 o   29.433   0.6062   8.7090   0.3568   8.5934   0.5047   8.8245   0.5046   29.237   0.8631   29.629   0.8515 -0.3925552 1.212422 
1 1 1   20    2   56 o   22.805   0.6635   5.2405   0.3025   5.1888   0.4322   5.2902   0.4236   22.692   0.9522   22.918   0.9242 -0.2258472 1.326993 
1 1 1   20    2   57 o   8.1970   1.5225   0.7291   0.2527   0.7384   0.3649   0.7205   0.3502   8.2442   2.1797   8.1498   2.1264 0.9439087E-01 3.045099 
1 1 1   20    2   58 o   27.875   0.4616   7.8007   0.2571   8.1207   0.3735   7.5126   0.3544   28.417   0.6572   27.334   0.6483 1.082691 0.9231152 
1 1 1   20    2   59 o   15.670   0.6701   2.4905   0.2099   2.5327   0.2932   2.4461   0.3006   15.811   0.9273   15.529   0.9677 0.2816353 1.340289 
1 1 1   20    2   60 o   7.1013   1.2807   0.5506   0.1845   0.4298   0.2545   0.6844   0.2679   6.2913   1.8796   7.9113   1.7400 -1.620043 2.561337 
1 1 1   20    2   61 o   23.642   0.3709   5.6294   0.1750   5.7027   0.2404   5.5467   0.2553   23.811   0.5047   23.472   0.5438 0.3387623 0.7418901 
1 1 1   20    2   62 o   15.803   0.5624   2.5559   0.1770   2.3804   0.2565   2.7154   0.2445   15.266   0.8401   16.341   0.7481 -1.074320 1.124867 
1 1 1   20    2   63 o   6.5618   1.2661   0.4619   0.1691   0.6823   0.2798   0.3351   0.2123   7.6566   1.8462   5.4671   1.7333 2.189520 2.532286 
1 1 1   20    2   64 o   7.1290   0.9905   0.5641   0.1357   0.6377   0.2028   0.5044   0.1826   7.5605   1.3938   6.6976   1.4077 0.8628883 1.980952 
1 1 1   20    2   65 o   7.5393   0.9224   0.6214   0.1355   0.5719   0.1781   0.6893   0.2087   7.1517   1.2927   7.9269   1.3161 -0.7751727 1.844812 
1 1 1   20    2   66 o   3.5315   1.0420   0.0644   0.1244   0.0019   0.1792   0.1226   0.1729   3.2503   1.4292   3.8127   1.5167 -0.5623598 2.083978 
1 1 1   20    2   67 o   7.8979   0.7047   0.6788   0.1080   0.6579   0.1727   0.6922   0.1384   7.7189   1.1190   8.0770   0.8568 -0.3580718 1.409335 
1 1 1   20    2   68 o   5.5992   0.8047   0.3707   0.0842   0.3360   0.1421   0.3895   0.1045   5.2021   1.3529   5.9964   0.8716 -0.7943177 1.609376 
1 1 1   20    2   69 o   3.6044   0.9022   0.1520   0.0819   0.1788   0.1167   0.1261   0.1149   3.8276   1.2881   3.3811   1.2637 0.4465249 1.804456 
1 1 1   20    2   70 o   2.8124   0.8588   0.0296   0.0892  -0.0009   0.1290   0.0575   0.1234   2.6776   1.1912   2.9472   1.2373 -0.2696559 1.717556 
1 1 1   20    2   71 o   2.0319   0.6881  -0.1142   0.0779  -0.1746   0.1338  -0.0833   0.0957   2.1000   1.0183   1.9639   0.9259 0.1360384 1.376267 
1 1 1   20    2   72 o   3.5292   0.8035   0.1485   0.0647   0.1225   0.1049   0.1645   0.0823   3.3207   1.2124   3.7377   1.0548 -0.4170215 1.607007 
1 1 1   20    2   73 o   2.3735   0.7025   0.0177   0.0599  -0.0597   0.0966   0.0661   0.0764   2.0740   0.9642   2.6731   1.0219 -0.5990994 1.405006 
1 1 1   20    2   74 o   2.2951   0.7157  -0.0054   0.0639   0.0181   0.0956  -0.0244   0.0859   2.4747   1.0658   2.1155   0.9554 0.3591676 1.431309 
1 1 1   20    2   75 o   1.8498   0.6215  -0.0889   0.0626  -0.0979   0.0909  -0.0808   0.0864   1.8467   0.8823   1.8530   0.8755 -0.6357074E-02 1.242968 
1 1 1   20    2   76 o   4.0784   0.6093   0.1870   0.0480   0.1882   0.0713   0.1860   0.0648   4.0716   0.8991   4.0853   0.8226 -0.1371717E-01 1.218649 
1 1 1   20    3    0 o  388.920   2.5445  1513.29   27.985  1513.29   27.985  1513.29   27.985  388.920   3.5985  388.920   3.5985 0.000000 0.000000 
1 1 1   20    3    1 o  412.323   2.3703  1700.72   19.547  1700.65   27.672  1700.79   27.614  412.314   3.3557  412.332   3.3486 -0.1724243E-01 4.740654 
1 1 1   20    3    2 o  113.276   2.0974  129.464   4.6352  123.073   7.3213  133.739   5.9881  110.919   3.3003  115.633   2.5893 -4.714302 4.194766 
1 1 1   20    3    3 o  352.646   2.2847  1246.28   15.920  1259.05   21.010  1229.07   24.397  354.779   2.9610  350.512   3.4803 4.267670 4.569458 
1 1 1   20    3    4 o  287.917   1.8501  829.089   10.643  827.777   14.720  830.527   15.407  287.680   2.5584  288.154   2.6733 -0.4747009 3.700298 
1 1 1   20    3    5 o  156.421   1.5392  244.719   4.8146  244.931   6.7534  244.501   6.8658  156.490   2.1578  156.352   2.1956 0.1377106 3.078433 
1 1 1   20    3    6 o  254.537   1.7988  647.456   9.0511  651.828   13.922  644.256   11.912  255.276   2.7269  253.798   2.3468 1.478607 3.597662 
1 1 1   20    3    7 o  539.356   2.9666  2910.75   31.999  2923.20   45.543  2898.61   44.970  540.494   4.2131  538.219   4.1777 2.275146 5.933249 
1 1 1   20    3    8 o  379.116   2.3734  1437.16   17.946  1447.69   26.429  1428.14   24.445  380.399   3.4738  377.834   3.2349 2.565369 4.746810 
1 1 1   20    3    9 o  159.050   1.6178  253.198   5.1323  250.527   7.5196  255.528   7.0221  158.263   2.3757  159.837   2.1966 -1.574158 3.235589 
1 1 1   20    3   10 o  118.005   1.7827  138.812   4.1959  145.465   6.2161  133.244   5.6868  120.592   2.5773  115.417   2.4636 5.175217 3.565384 
1 1 1   20    3   11 o  143.101   1.5395  205.110   4.3930  200.747   6.4271  208.936   6.0183  141.670   2.2683  144.533   2.0820 -2.863037 3.078971 
1 1 1   20    3   12 o  468.859   2.7438  2199.62   25.726  2188.85   36.064  2210.78   36.708  467.693   3.8555  470.026   3.9049 -2.332489 5.487596 
1 1 1   20    3   13 o  344.306   2.5646  1186.18   17.660  1179.81   24.887  1192.64   25.064  343.375   3.6239  345.237   3.6299 -1.862000 5.129192 
1 1 1   20    3   14 o  312.091   2.1755  971.571   13.452  953.947   17.771  995.222   20.586  308.795   2.8775  315.386   3.2637 -6.590729 4.351031 
1 1 1   20    3   15 o  204.022   1.9378  416.394   7.9066  410.712   11.138  422.167   11.226  202.619   2.7485  205.425   2.7323 -2.806686 3.875537 
1 1 1   20    3   16 o  180.423   1.3298  325.647   4.7978  330.235   6.7584  320.986   6.8122  181.705   1.8597  179.141   1.9013 2.563553 2.659632 
1 1 1   20    3   17 o  275.763   1.8884  758.629   10.330  777.420   15.731  744.388   13.696  278.748   2.8218  272.777   2.5104 5.971100 3.776864 
1 1 1   20    3   18 o  197.623   1.3583  390.660   5.3684  392.976   7.5944  388.347   7.5896  198.208   1.9158  197.037   1.9259 1.171051 2.716501 
1 1 1   20    3   19 o  135.223   1.2190  182.573   3.2724  180.283   4.3577  185.535   4.9554  134.254   1.6229  136.192   1.8193 -1.937546 2.437963 
1 1 1   20    3   20 f   82.511   1.5089   67.911   2.4804   70.279   3.6984   65.975   3.3441   83.813   2.2063   81.209   2.0589 2.604477 3.017790 
1 1 1   20    3   21 o  114.370   1.5846  130.248   3.6021  136.238   5.4535  125.612   4.7976  116.689   2.3368  112.051   2.1408 4.637787 3.169168 
1 1 1   20    3   22 o  110.174   1.2064  121.425   2.6582  121.995   3.7444  120.846   3.7743  110.434   1.6953  109.913   1.7169 0.5213318 2.412892 
1 1 1   20    3   23 o  115.945   1.0537  134.477   2.4433  135.847   3.4477  133.094   3.4630  116.538   1.4792  115.351   1.5011 1.187370 2.107431 
1 1 1   20    3   24 o  104.254   1.0540  108.753   2.1969  110.463   3.0855  106.994   3.1288  105.086   1.4681  103.422   1.5126 1.663879 2.107912 
1 1 1   20    3   25 o   72.051   1.1828   51.928   1.7019   52.078   2.4775   51.794   2.3419   72.149   1.7169   71.954   1.6274 0.1947937 2.365639 
1 1 1   20    3   26 o   78.282   1.0829   61.335   1.6930   60.693   2.4525   61.919   2.3401   77.890   1.5744   78.675   1.4872 -0.7848129 2.165724 
1 1 1   20    3   27 o  236.072   1.2932  557.572   6.1045  554.557   8.5332  560.732   8.7364  235.420   1.8123  236.724   1.8453 -1.304489 2.586428 
1 1 1   20    3   28 o  120.591   1.1317  145.503   2.7235  145.555   3.7315  145.445   3.9842  120.616   1.5469  120.566   1.6523 0.4962158E-01 2.263369 
1 1 1   20    3   29 o  130.038   0.9839  169.063   2.5579  173.248   3.6809  165.155   3.5570  131.592   1.3986  128.483   1.3842 3.109543 1.967793 
1 1 1   20    3   30 o  142.751   1.1134  203.783   3.1700  205.684   4.6683  202.157   4.3183  143.365   1.6281  142.137   1.5191 1.227921 2.226729 
1 1 1   20    3   31 o   75.382   1.1411   56.871   1.7201   56.684   2.4530   57.052   2.4126   75.259   1.6297   75.504   1.5977 -0.2451859 2.282190 
1 1 1   20    3   32 o   38.197   1.4956   14.602   1.1414   14.413   1.5749   14.810   1.6566   37.939   2.0756   38.455   2.1539 -0.5162392 2.991225 
1 1 1   20    3   33 o  188.323   1.1079  354.970   4.1724  355.472   5.8584  354.454   5.9439  188.459   1.5543  188.187   1.5793 0.2725830 2.215818 
1 1 1   20    3   34 o   69.551   0.9474   48.390   1.3126   48.207   1.7763   48.610   1.9480   69.409   1.2796   69.694   1.3975 -0.2850647 1.894868 
1 1 1   20    3   35 o  151.082   0.9023  228.374   2.7260  232.304   3.8858  224.565   3.8253  152.361   1.2752  149.802   1.2768 2.559525 1.804501 
1 1 1   20    3   36 o   80.737   0.7888   65.206   1.2730   65.763   1.8327   64.686   1.7696   81.070   1.1303   80.405   1.1004 0.6650314 1.577522 
1 1 1   20    3   37 o  113.018   0.7877  127.799   1.7800  128.566   2.5460  127.065   2.4897  113.350   1.1231  112.687   1.1047 0.6622543 1.575312 
1 1 1   20    3   38 o  114.160   0.7600  130.394   1.7350  132.644   2.4693  128.200   2.4383  115.132   1.0724  113.187   1.0771 1.945152 1.519951 
1 1 1   20    3   39 o   76.396   0.7512   58.181   1.1373   56.805   1.5024   60.028   1.7407   75.345   0.9970   77.447   1.1238 -2.101364 1.502301 
1 1 1   20    3   40 o   89.026   0.7253   79.314   1.2914   79.825   1.8301   78.808   1.8225   89.311   1.0246   88.740   1.0269 0.5712509 1.450610 
1 1 1   20    3   41 o   95.660   0.7621   91.119   1.4271   89.338   1.8303   93.882   2.2792   94.483   0.9686   96.838   1.1768 -2.355591 1.524146 
1 1 1   20    3   42 o   60.835   0.6819   37.038   0.8296   37.348   1.1813   36.736   1.1653   61.087   0.9669   60.584   0.9618 0.5025711 1.363746 
1 1 1   20    3   43 o   70.993   0.6228   50.438   0.8843   49.917   1.2449   50.968   1.2563   70.623   0.8814   71.363   0.8802 -0.7395630 1.245609 
1 1 1   20    3   44 f   25.333   1.0266   6.4069   0.5181   5.6461   0.7102   7.2723   0.7574   23.731   1.4964   26.936   1.4060 -3.205671 2.053255 
1 1 1   20    3   45 o   51.048   0.5729   25.987   0.5838   24.564   0.7957   27.645   0.8591   49.541   0.8031   52.555   0.8173 -3.013611 1.145881 
1 1 1   20    3   46 o   16.665   1.2640   2.9535   0.3834   3.2440   0.4694   2.3715   0.6644   17.987   1.3048   15.343   2.1652 2.644174 2.528026 
1 1 1   20    3   47 o   66.945   0.7139   44.898   0.9557   44.777   1.3590   45.016   1.3444   66.855   1.0163   67.035   1.0028 -0.1798553 1.427756 
1 1 1   20    3   48 o   49.942   0.8009   24.724   0.7898   26.743   1.2369   23.333   1.0264   51.636   1.1977   48.247   1.0637 3.389393 1.601817 
1 1 1   20    3   49 o   31.356   0.9526   9.8891   0.5963   9.6777   0.8642   10.081   0.8239   31.031   1.3924   31.682   1.3003 -0.6503582 1.905119 
1 1 1   20    3   50 f   57.622   0.6297   33.280   0.7257   33.612   1.0291   32.951   1.0235   57.908   0.8886   57.335   0.8925 0.5724640 1.259453 
1 1 1   20    3   51 o   20.855   1.1534   4.3781   0.4804   4.5993   0.7029   4.1842   0.6580   21.346   1.6465   20.364   1.6156 0.9826488 2.306734 
1 1 1   20    3   52 o   41.949   0.6566   17.679   0.5489   17.498   0.8087   17.833   0.7475   41.743   0.9687   42.154   0.8866 -0.4112434 1.313202 
1 1 1   20    3   53 o   8.2931   1.9324   0.6884   0.3752   0.5620   0.5400   0.8064   0.5217   7.7994   2.7607   8.7867   2.7046 -0.9872460 3.864741 
1 1 1   20    3   54 o   40.635   0.5337   16.546   0.4333   17.281   0.6288   15.882   0.5980   41.493   0.7577   39.778   0.7517 1.714573 1.067323 
1 1 1   20    3   55 o   19.702   0.8995   3.9189   0.3489   4.0032   0.5460   3.8606   0.4536   19.860   1.3747   19.544   1.1604 0.3154278 1.798950 
1 1 1   20    3   56 o   13.299   1.0724   1.8129   0.2842   1.7045   0.4115   1.9117   0.3929   12.903   1.5945   13.695   1.4346 -0.7921104 2.144845 
1 1 1   20    3   57 o   18.617   0.7075   3.5070   0.2633   3.5147   0.3783   3.4997   0.3668   18.633   1.0151   18.600   0.9859 0.3334999E-01 1.415046 
1 1 1   20    3   58 o   22.247   0.5422   4.9918   0.2412   4.9319   0.3438   5.0498   0.3385   22.113   0.7773   22.381   0.7562 -0.2678680 1.084478 
1 1 1   20    3   59 o   10.492   1.0095   1.1350   0.2114   1.0454   0.2895   1.2373   0.3094   10.047   1.4409   10.937   1.4143 -0.8902578 2.018993 
1 1 1   20    3   60 o   7.7583   1.2040   0.6589   0.1814   0.6477   0.2476   0.6719   0.2665   7.7003   1.6552   7.8164   1.7489 -0.1160703 2.407976 
1 1 1   20    3   61 o   8.7266   0.9842   0.8195   0.1653   0.8824   0.2225   0.7420   0.2468   9.2150   1.2072   8.2383   1.5547 0.9766712 1.968370 
1 1 1   20    3   62 o   7.6550   0.9867   0.6402   0.1451   0.6770   0.1916   0.5908   0.2222   8.0395   1.1919   7.2706   1.5727 0.7689419 1.973313 
1 1 1   20    3   63 o   15.072   0.4353   2.3425   0.1288   2.5525   0.1720   2.0742   0.1944   15.880   0.5417   14.265   0.6814 1.614938 0.8705202 
1 1 1   20    3   64 o   11.372   0.5061   1.3265   0.1144   1.3220   0.1535   1.3320   0.1715   11.366   0.6754   11.377   0.7539 -0.1100254E-01 1.012171 
1 1 1   20    3   65 o   12.531   0.4485   1.5934   0.1098   1.6796   0.1770   1.5395   0.1400   12.775   0.6928   12.287   0.5696 0.4876556 0.8969012 
1 1 1   20    3   66 o   6.4359   0.8342   0.4594   0.1026   0.4742   0.1636   0.4498   0.1317   6.4044   1.3220   6.4673   1.0178 -0.6286192E-01 1.668444 
1 1 1   20    3   67 o   3.4144   0.9589   0.1044   0.0989   0.0545   0.1579   0.1366   0.1268   3.2419   1.3819   3.5868   1.3299 -0.3448853 1.917871 
1 1 1   20    3   68 o   4.5569   0.9255   0.2602   0.0887   0.2788   0.1296   0.2438   0.1216   4.6992   1.3234   4.4146   1.2941 0.2845755 1.850965 
1 1 1   20    3   69 f   3.7502   0.9058   0.1702   0.0817   0.1606   0.1210   0.1784   0.1109   3.6729   1.3061   3.8275   1.2554 -0.1546166 1.811594 
1 1 1   20    3   70 o   2.5738   0.8115  -0.0160   0.0879   0.0404   0.1159  -0.0922   0.1347   2.7899   1.1864   2.3577   1.1076 0.4321754 1.623098 
1 1 1   20    3   71 o   4.2285   0.8343   0.2056   0.0714   0.2732   0.1189   0.1676   0.0892   4.7023   1.2449   3.7547   1.1110 0.9476633 1.668556 
1 1 1   20    3   72 o   2.5648   0.7581   0.0365   0.0652   0.0029   0.1043   0.0581   0.0835   2.4726   1.0889   2.6571   1.0550 -0.1844726 1.516183 
1 1 1   20    3   73 o   3.7184   0.7408   0.1622   0.0573   0.1587   0.0776   0.1664   0.0849   3.6859   1.0187   3.7509   1.0757 -0.6508517E-01 1.481521 
1 1 1   20    3   74 o   3.5145   0.7582   0.1377   0.0598   0.2006   0.0908   0.0894   0.0795   4.1090   1.0878   2.9199   1.0565 1.189156 1.516469 
1 1 1   20    3   75 o   4.3007   0.5476   0.2019   0.0455   0.1984   0.0694   0.2045   0.0602   4.2057   0.8545   4.3956   0.6852 -0.1898794 1.095294 
1 1 1   20    4    0 o  456.747   2.8626  2087.32   36.975  2087.32   36.975  2087.32   36.975  456.747   4.0484  456.747   4.0484 0.000000 0.000000 
1 1 1   20    4    1 o  116.848   1.7156  136.577   4.0089  137.904   5.6520  135.234   5.6869  117.420   2.4067  116.277   2.4454 1.142952 3.431114 
1 1 1   20    4    2 o  101.074   2.3930  102.244   4.8271  101.586   7.0497  102.825   6.6233  100.766   3.4980  101.382   3.2665 -0.6156540 4.786083 
1 1 1   20    4    3 o  635.157   3.6435  4037.89   46.278  4070.72   66.045  4006.23   64.866  637.689   5.1784  632.625   5.1267 5.064758 7.286927 
1 1 1   20    4    4 f  537.505   3.2531  2894.06   34.475  2876.43   53.361  2906.70   45.167  536.061   4.9771  538.950   4.1903 -2.889709 6.506139 
1 1 1   20    4    5 o  155.137   1.9296  239.252   5.8451  247.535   9.4142  234.056   7.4563  157.304   2.9924  152.970   2.4372 4.333557 3.859283 
1 1 1   20    4    6 o  214.379   1.6983  459.385   7.2510  463.020   10.781  456.383   9.7983  215.151   2.5054  213.608   2.2935 1.543167 3.396662 
1 1 1   20    4    7 o  113.704   1.7656  129.329   4.0144  125.950   5.6651  132.738   5.6893  112.212   2.5243  115.197   2.4694 -2.984634 3.531277 
1 1 1   20    4    8 o  240.528   1.7081  578.779   8.2147  583.243   11.514  574.152   11.723  241.474   2.3841  239.583   2.4466 1.890930 3.416159 
1 1 1   20    4    9 o  126.964   1.8406  160.614   4.6159  157.343   6.0408  165.204   7.1558  125.420   2.4082  128.509   2.7842 -3.089203 3.681194 
1 1 1   20    4   10 o  374.078   2.2641  1400.06   16.938  1402.69   23.881  1397.39   24.029  374.433   3.1890  373.724   3.2148 0.7096863 4.528158 
1 1 1   20    4   11 o  167.305   1.5234  279.813   5.0946  275.406   7.0652  284.586   7.3531  165.935   2.1289  168.676   2.1796 -2.741745 3.046813 
1 1 1   20    4   12 o   48.638   3.0124   23.915   2.9010   20.846   4.2091   26.692   4.0038   45.631   4.6120   51.644   3.8764 -6.012875 6.024702 
1 1 1   20    4   13 o  164.906   1.3505  272.011   4.4508  272.425   6.1799  271.565   6.4155  165.037   1.8723  164.775   1.9467 0.2620697 2.700970 
1 1 1   20    4   14 o  573.695   2.8568  3294.07   32.775  3325.22   46.783  3264.05   45.931  576.356   4.0585  571.034   4.0217 5.321045 5.713663 
1 1 1   20    4   15 o   42.822   2.7602   18.513   2.3388   19.692   3.1518   17.067   3.4889   44.357   3.5527   41.287   4.2251 3.069580 5.520303 
1 1 1   20    4   16 o  312.817   1.6853  977.707   10.529  956.292   14.454  1001.92   15.370  309.174   2.3375  316.460   2.4284 -7.285095 3.370599 
1 1 1   20    4   17 o  216.749   1.4428  469.827   6.2525  464.791   8.7092  475.183   8.9817  215.552   2.0202  217.947   2.0605 -2.394867 2.885664 
1 1 1   20    4   18 o  373.261   2.0208  1393.21   14.996  1384.35   20.107  1404.31   22.510  371.940   2.7030  374.582   3.0047 -2.641907 4.041542 
1 1 1   20    4   19 o  186.355   1.2056  347.425   4.4928  353.134   6.3446  341.682   6.3628  187.892   1.6884  184.819   1.7214 3.072891 2.411163 
1 1 1   20    4   20 o   55.111   1.7868   30.616   1.9519   32.498   2.6429   28.359   2.8950   56.991   2.3187   53.232   2.7192 3.758156 3.573587 
1 1 1   20    4   21 o  234.418   1.3933  550.357   6.5106  557.513   8.8856  542.061   9.5668  236.070   1.8820  232.766   2.0550 3.303360 2.786570 
1 1 1   20    4   22 o  483.441   2.4122  2340.53   23.322  2353.07   33.121  2328.20   32.846  484.724   3.4165  482.158   3.4062 2.565948 4.824333 
1 1 1   20    4   23 o   92.398   1.1163   85.411   2.0626   85.995   2.9034   84.815   2.9307   92.717   1.5657   92.079   1.5914 0.6386948 2.232501 
1 1 1   20    4   24 o  133.032   1.0198  176.988   2.7116  175.788   3.7641  178.283   3.9097  132.564   1.4197  133.500   1.4643 -0.9360657 2.039564 
1 1 1   20    4   25 o   76.471   1.2739   58.503   1.9482   59.824   2.7707   57.211   2.7398   77.325   1.7916   75.617   1.8116 1.707878 2.547900 
1 1 1   20    4   26 o  120.818   0.9572  145.810   2.3112  152.731   3.3411  139.460   3.2004  123.563   1.3520  118.072   1.3553 5.490372 1.914336 
1 1 1   20    4   27 o   40.834   1.5645   16.687   1.2775   17.061   1.8253   16.327   1.7886   41.283   2.2107   40.385   2.2144 0.8975563 3.129017 
1 1 1   20    4   28 o   71.690   1.0655   51.446   1.5246   51.076   2.2249   51.773   2.0933   71.446   1.5571   71.935   1.4550 -0.4887085 2.131068 
1 1 1   20    4   29 o  279.821   1.4541  783.918   8.1374  785.084   11.480  782.741   11.537  280.031   2.0497  279.611   2.0630 0.4203796 2.908134 
1 1 1   20    4   30 o  113.792   0.9539  129.568   2.1674  129.359   3.1547  129.754   2.9829  113.703   1.3872  113.881   1.3097 -0.1774292 1.907788 
1 1 1   20    4   31 o  208.790   1.3403  435.414   5.5524  444.397   8.4376  428.553   7.3741  210.671   2.0025  206.910   1.7820 3.761719 2.680589 
1 1 1   20    4   32 o  208.641   1.1916  435.748   4.9723  438.993   7.0430  432.524   7.0208  209.416   1.6816  207.867   1.6888 1.549728 2.383207 
1 1 1   20    4   33 o  107.980   0.9215  116.558   1.9714  115.828   2.6116  117.525   3.0058  107.592   1.2137  108.367   1.3869 -0.7754974 1.842920 
1 1 1   20    4   34 o  116.102   0.9150  134.968   2.1235  138.676   2.9847  131.167   3.0218  117.719   1.2677  114.485   1.3197 3.234673 1.829969 
1 1 1   20    4   35 o  142.130   0.9390  202.201   2.6686  200.761   3.8052  203.594   3.7436  141.631   1.3433  142.629   1.3124 -0.9983521 1.877988 
1 1 1   20    4   36 o   46.090   1.0200   21.276   0.9371   21.140   1.3807   21.393   1.2759   45.951   1.5024   46.229   1.3800 -0.2784157 2.039952 
1 1 1   20    4   37 o   94.034   0.7458   88.481   1.4025   88.549   1.9887   88.413   1.9783   94.070   1.0570   93.998   1.0523 0.7177734E-01 1.491536 
1 1 1   20    4   38 o  140.529   0.8344  197.656   2.3450  198.714   3.3241  196.607   3.3087  140.904   1.1796  140.154   1.1804 0.7492371 1.668719 
1 1 1   20    4   39 o  117.450   0.7776  138.025   1.8233  137.428   2.5028  138.700   2.6615  117.182   1.0679  117.718   1.1305 -0.5352325 1.555120 
1 1 1   20    4   40 o   85.987   0.7232   73.995   1.2436   74.961   1.7647   73.043   1.7530   86.544   1.0195   85.429   1.0260 1.114563 1.446389 
1 1 1   20    4   41 o   42.869   0.8523   18.404   0.7307   18.251   1.0381   18.554   1.0286   42.693   1.2158   43.046   1.1947 -0.3537254 1.704565 
1 1 1   20    4   42 o   71.821   0.7038   51.675   1.0034   51.973   1.3419   51.297   1.5111   72.060   0.9311   71.581   1.0555 0.4791641 1.407525 
1 1 1   20    4   43 o   10.619   2.3237   1.1177   0.5567   0.7797   0.7833   1.4626   0.7913   9.4029   3.3254   11.835   3.2466 -2.432101 4.647388 
1 1 1   20    4   44 o   61.910   0.6050   38.338   0.7488   37.302   1.0423   39.443   1.0766   61.047   0.8537   62.774   0.8575 -1.727242 1.209985 
1 1 1   20    4   45 o   35.635   0.7276   12.723   0.5184   12.929   0.7283   12.511   0.7381   35.929   1.0135   35.341   1.0443 0.5878448 1.455231 
1 1 1   20    4   46 o   40.945   0.5556   16.780   0.4545   16.720   0.6287   16.845   0.6578   40.870   0.7692   41.020   0.8019 -0.1504555 1.111142 
1 1 1   20    4   47 o   25.151   1.2795   6.3649   0.6434   6.4408   0.9245   6.2936   0.8960   25.295   1.8273   25.008   1.7915 0.2875957 2.559046 
1 1 1   20    4   48 o   58.273   0.6794   34.024   0.7916   35.096   1.1298   32.990   1.1095   59.176   0.9546   57.371   0.9670 1.804806 1.358813 
1 1 1   20    4   49 o   41.425   0.7335   17.220   0.6075   16.643   0.8601   17.795   0.8580   40.730   1.0559   42.120   1.0186 -1.390747 1.467072 
1 1 1   20    4   50 o   12.765   1.9082   1.7323   0.4722   1.5901   0.6765   1.8674   0.6593   12.219   2.8230   13.312   2.5681 -1.093534 3.816332 
1 1 1   20    4   51 o   15.927   1.3792   2.5865   0.4376   2.4157   0.6326   2.7432   0.6060   15.408   2.0530   16.447   1.8423 -1.038856 2.758420 
1 1 1   20    4   52 o   6.5122   1.8927   0.1600   0.3985   0.0073   0.5978   0.2821   0.5345   6.2579   2.6788   6.7664   2.6745 -0.5085797 3.785384 
1 1 1   20    4   53 o   17.721   1.0330   3.1649   0.3651   3.4940   0.5375   2.8828   0.4976   18.575   1.4468   16.868   1.4749 1.706938 2.066020 
1 1 1   20    4   54 o   13.794   1.3318   1.9028   0.3623   2.2835   0.5730   1.6490   0.4677   14.907   1.9219   12.681   1.8443 2.225477 2.663663 
1 1 1   20    4   55 o   7.1195   1.7492   0.4871   0.3067   0.5833   0.4368   0.3936   0.4307   7.5489   2.4915   6.6900   2.4558 0.8588901 3.498389 
1 1 1   20    4   56 o   9.0247   1.4710   0.8828   0.2728   0.5440   0.3890   1.2108   0.3827   7.2276   2.3512   10.822   1.7683 -3.594325 2.941928 
1 1 1   20    4   57 o   11.699   1.0822   1.4087   0.2523   1.2565   0.3488   1.5757   0.3655   11.025   1.5819   12.373   1.4772 -1.347318 2.164347 
1 1 1   20    4   58 o   10.646   1.1248   1.2125   0.2277   1.4841   0.3194   0.9317   0.3247   12.016   1.3289   9.2757   1.8152 2.740522 2.249648 
1 1 1   20    4   59 o   5.9046   1.4020   0.3546   0.1966   0.2801   0.2680   0.4413   0.2891   5.4195   1.9423   6.3897   2.0225 -0.9702506 2.804074 
1 1 1   20    4   60 o   16.672   0.5481   2.8109   0.1825   2.6781   0.2495   2.9635   0.2675   16.252   0.7677   17.092   0.7824 -0.8396091 1.096136 
1 1 1   20    4   61 o   13.637   0.5884   1.8930   0.1602   1.8031   0.2182   1.9982   0.2359   13.290   0.8208   13.983   0.8435 -0.6926403 1.176893 
1 1 1   20    4   62 o   11.338   0.6301   1.3260   0.1419   1.3442   0.1906   1.3035   0.2124   11.446   0.8327   11.229   0.9458 0.2161617 1.260132 
1 1 1   20    4   63 o   10.110   0.6591   1.0841   0.1301   1.2942   0.1800   0.8538   0.1884   11.208   0.8029   9.0123   1.0454 2.195658 1.318132 
1 1 1   20    4   64 o   8.7400   0.6661   0.8030   0.1162   0.8222   0.1613   0.7822   0.1676   8.8628   0.9102   8.6172   0.9727 0.2456493 1.332126 
1 1 1   20    4   65 o   3.2459   0.9635   0.0378   0.1062  -0.0135   0.1415   0.1040   0.1607   2.8574   1.2620   3.6345   1.4564 -0.7770731 1.927063 
1 1 1   20    4   66 o   7.4577   0.6159   0.5921   0.0915   0.5999   0.1249   0.5830   0.1345   7.5317   0.8293   7.3837   0.9108 0.1479716 1.231793 
1 1 1   20    4   67 o   10.797   0.3452   1.2287   0.0723   1.3941   0.0960   1.0118   0.1099   11.700   0.4101   9.8930   0.5555 1.807059 0.6904622 
1 1 1   20    4   68 o   2.8993   0.8656   0.0520   0.0856   0.0230   0.1382   0.0700   0.1091   2.8673   1.2579   2.9312   1.1894 -0.6393862E-01 1.731190 
1 1 1   20    4   69 o   2.6866   0.8174   0.0241   0.0809  -0.0267   0.1238   0.0620   0.1069   2.5114   1.1397   2.8619   1.1719 -0.3505175 1.634703 
1 1 1   20    4   70 o   6.1057   0.5163   0.4004   0.0615   0.3826   0.0968   0.4125   0.0796   5.9444   0.8142   6.2670   0.6350 -0.3225808 1.032545 
1 1 1   20    4   71 o   4.8154   0.5296   0.2632   0.0470   0.3228   0.0627   0.1870   0.0709   5.5726   0.5628   4.0582   0.8973 1.514377 1.059209 
1 1 1   20    4   72 o   5.0307   0.5123   0.2651   0.0511   0.3172   0.0780   0.2259   0.0676   5.4609   0.7139   4.6005   0.7351 0.8604083 1.024689 
1 1 1   20    4   73 o   2.2849   0.6747   0.0223   0.0511   0.0438   0.0787   0.0067   0.0672   2.4958   1.0113   2.0740   0.8933 0.4218566 1.349352 
1 1 1   20    4   74 o   2.7323   0.7083   0.0750   0.0511   0.0863   0.0695   0.0617   0.0753   2.8407   0.9917   2.6238   1.0117 0.2168825 1.416645 
1 1 1   20    4   75 o   2.4884   0.6643   0.0566   0.0448   0.0594   0.0687   0.0545   0.0592   2.5515   0.9709   2.4254   0.9070 0.1260340 1.328595 
1 1 1   20    5    0 o   43.109   3.7308   19.419   4.4365   19.419   4.4365   19.419   4.4365   43.109   5.2762   43.109   5.2762 0.000000 0.000000 
1 1 1   20    5    1 o  342.289   2.2408  1172.20   15.337  1174.47   21.500  1169.84   21.885  342.629   3.1374  341.949   3.2001 0.6792603 4.481526 
1 1 1   20    5    2 o  262.105   2.0409  688.089   10.658  677.135   15.704  697.444   14.512  260.164   3.0181  264.046   2.7480 -3.882111 4.081731 
1 1 1   20    5    3 o  254.514   2.1924  647.076   11.087  639.656   14.813  656.528   16.718  252.863   2.9290  256.164   3.2631 -3.300766 4.384870 
1 1 1   20    5    4 o  282.600   2.1037  799.028   11.880  800.559   16.466  797.365   17.157  282.885   2.9103  282.315   3.0386 0.5698242 4.207475 
1 1 1   20    5    5 o  188.227   2.9387  360.362   10.510  335.518   17.580  374.180   13.111  183.070   4.8013  193.384   3.3899 -10.31409 5.877404 
1 1 1   20    5    6 o   82.696   2.1357   68.725   3.5122   71.965   4.7911   64.960   5.1640   84.816   2.8244   80.577   3.2044 4.238457 4.271450 
1 1 1   20    5    7 o   67.204   2.4389   45.181   3.2773   43.750   4.6009   46.656   4.6694   66.124   3.4790   68.285   3.4190 -2.161232 4.877860 
1 1 1   20    5    8 o  119.174   1.8964  142.142   4.4648  142.486   5.8769  141.673   6.8664  119.348   2.4621  119.001   2.8850 0.3477707 3.792794 
1 1 1   20    5    9 o  274.279   1.7723  752.781   9.7182  743.146   13.893  762.013   13.599  272.559   2.5486  276.000   2.4636 -3.441376 3.544665 
1 1 1   20    5   10 o  302.143   1.8736  913.287   11.306  913.591   15.588  912.950   16.424  302.199   2.5791  302.086   2.7184 0.1125183 3.747181 
1 1 1   20    5   11 o  311.254   1.7326  969.075   10.785  951.015   15.185  987.458   15.320  308.328   2.4625  314.181   2.4381 -5.853271 3.465266 
1 1 1   20    5   12 f  404.433   2.1896  1636.37   17.642  1640.55   26.147  1632.88   23.902  404.896   3.2288  403.971   2.9584 0.9254761 4.379190 
1 1 1   20    5   13 o  353.033   1.8618  1246.60   13.141  1233.86   18.310  1260.13   18.872  351.176   2.6069  354.891   2.6588 -3.714783 3.723583 
1 1 1   20    5   14 o  140.533   1.2721  197.730   3.5714  192.619   5.1304  202.536   4.9747  138.768   1.8486  142.297   1.7480 -3.529587 2.544136 
1 1 1   20    5   15 o  220.392   1.4864  484.459   6.4039  479.124   8.2073  492.762   10.239  218.855   1.8751  221.929   2.3068 -3.074875 2.972769 
1 1 1   20    5   16 o  193.917   1.5403  376.261   5.9675  375.082   8.6341  377.339   8.2571  193.624   2.2296  194.210   2.1258 -0.5859375 3.080631 
1 1 1   20    5   17 o  224.784   1.3675  505.437   6.1471  507.181   8.7793  503.760   8.6097  225.164   1.9495  224.405   1.9184 0.7590790 2.735095 
1 1 1   20    5   18 o  199.976   1.2399  400.081   4.9564  401.511   6.9050  398.560   7.1186  200.346   1.7233  199.607   1.7832 0.7398224 2.479783 
1 1 1   20    5   19 o   47.622   2.1249   22.878   1.9486   23.379   2.4594   22.033   3.1936   48.335   2.5442   46.909   3.4040 1.425785 4.249720 
1 1 1   20    5   20 o   30.984   2.5938   9.5332   1.5974   8.1846   2.1596   11.162   2.3738   28.583   3.7777   33.384   3.5552 -4.800583 5.187576 
1 1 1   20    5   21 o  188.588   1.3023  355.965   4.8989  357.848   6.6988  353.801   7.1826  189.127   1.7710  188.048   1.9098 1.078979 2.604542 
1 1 1   20    5   22 o  155.801   1.2750  242.615   3.9675  238.391   5.4508  247.373   5.7859  154.362   1.7656  157.240   1.8398 -2.877914 2.549941 
1 1 1   20    5   23 o  258.067   1.4721  667.359   7.5702  677.606   10.318  655.410   11.141  260.224   1.9825  255.910   2.1768 4.314529 2.944273 
1 1 1   20    5   24 o   62.435   1.2301   39.081   1.5328   41.578   2.1520   36.510   2.1837   64.465   1.6691   60.406   1.8075 4.059387 2.460282 
1 1 1   20    5   25 o  112.232   0.9542  125.906   2.1401  123.645   2.9574  128.391   3.1007  111.176   1.3300  113.288   1.3685 -2.112755 1.908352 
1 1 1   20    5   26 o   55.475   1.2076   30.929   1.3338   33.612   1.8622   28.102   1.9114   57.958   1.6065   52.991   1.8035 4.966785 2.415259 
1 1 1   20    5   27 o  162.819   1.0086  265.257   3.2841  266.680   4.6237  263.808   4.6654  163.261   1.4161  162.378   1.4366 0.8825684 2.017173 
1 1 1   20    5   28 o  116.646   0.9369  136.236   2.1840  131.766   3.1134  140.566   3.0644  114.759   1.3565  118.532   1.2926 -3.772934 1.873771 
1 1 1   20    5   29 o  212.992   1.1754  453.922   5.0054  449.387   6.9830  458.715   7.1786  211.900   1.6477  214.085   1.6766 -2.184616 2.350715 
1 1 1   20    5   30 o  138.387   0.9833  191.645   2.6949  191.529   4.1083  191.733   3.5705  138.344   1.4848  138.430   1.2896 -0.8573914E-01 1.966681 
1 1 1   20    5   31 o  165.688   1.0388  274.768   3.4386  275.346   4.7580  274.137   4.9751  165.874   1.4342  165.503   1.5030 0.3709106 2.077535 
1 1 1   20    5   32 o  230.120   1.2813  530.258   5.8970  530.675   8.3317  529.840   8.3476  230.210   1.8096  230.029   1.8145 0.1819916 2.562603 
1 1 1   20    5   33 o   85.032   0.9177   72.300   1.5517   71.827   2.0822   72.892   2.3269   84.723   1.2288   85.342   1.3633 -0.6194534 1.835371 
1 1 1   20    5   34 o   70.152   1.0659   50.140   1.4156   46.466   2.3825   52.145   1.7600   68.117   1.7488   72.186   1.2190 -4.069077 2.131752 
1 1 1   20    5   35 o   48.532   1.0458   23.580   1.0150   23.466   1.4328   23.695   1.4382   48.414   1.4797   48.650   1.4781 -0.2359123 2.091520 
1 1 1   20    5   36 o   85.584   0.8290   73.316   1.4183   72.932   2.0341   73.679   1.9786   85.365   1.1914   85.803   1.1530 -0.4379425 1.657962 
1 1 1   20    5   37 o  112.853   0.8355  127.281   1.8548  128.523   2.9048  126.426   2.4102  113.309   1.2818  112.398   1.0722 0.9108200 1.671087 
1 1 1   20    5   38 o   57.175   0.7982   32.632   0.9100   33.796   1.3494   31.661   1.2325   58.107   1.1612   56.244   1.0957 1.863026 1.596489 
1 1 1   20    5   39 o   42.427   0.9103   18.022   0.7721   17.265   1.0848   18.800   1.0990   41.523   1.3063   43.331   1.2682 -1.808136 1.820662 
1 1 1   20    5   40 f   23.618   1.4705   5.5698   0.6927   5.1292   0.9412   6.0907   1.0233   22.604   2.0820   24.632   2.0771 -2.027790 2.940939 
1 1 1   20    5   41 o   38.951   0.8898   15.197   0.6931   15.043   0.9820   15.350   0.9784   38.753   1.2670   39.148   1.2497 -0.3944893 1.779633 
1 1 1   20    5   42 o   68.497   0.6540   47.005   0.8952   45.476   1.2787   48.475   1.2537   67.402   0.9486   69.592   0.9007 -2.190453 1.308080 
1 1 1   20    5   43 o   72.611   0.6454   52.778   0.9372   52.803   1.3319   52.754   1.3191   72.627   0.9169   72.594   0.9085 0.3329468E-01 1.290809 
1 1 1   20    5   44 f   19.104   1.4235   3.6575   0.5418   3.2357   0.7435   4.1352   0.7913   17.931   2.0732   20.278   1.9511 -2.347206 2.846953 
1 1 1   20    5   45 o   42.053   0.6633   17.707   0.5575   17.618   0.7737   17.804   0.8040   41.943   0.9223   42.163   0.9535 -0.2196922 1.326562 
1 1 1   20    5   46 o   55.474   0.6470   30.759   0.6870   31.042   1.1554   30.604   0.8545   55.658   1.0379   55.289   0.7727 0.3693314 1.293976 
1 1 1   20    5   47 o   33.689   0.5449   11.431   0.3645   12.037   0.4950   10.713   0.5387   34.674   0.7138   32.705   0.8236 1.968830 1.089852 
1 1 1   20    5   48 o   38.517   0.8069   14.887   0.6212   15.653   0.8859   14.146   0.8712   39.494   1.1216   37.541   1.1603 1.952785 1.613776 
1 1 1   20    5   49 o   57.400   0.6079   32.994   0.6975   33.840   1.0084   32.219   0.9658   58.104   0.8677   56.697   0.8517 1.406834 1.215873 
1 1 1   20    5   50 o   23.227   1.0138   5.4527   0.4697   5.1310   0.6755   5.7537   0.6534   22.554   1.4975   23.900   1.3670 -1.346502 2.027615 
1 1 1   20    5   51 o   54.360   0.5675   29.637   0.6167   29.473   0.8571   29.812   0.8880   54.207   0.7906   54.513   0.8145 -0.3059196 1.135059 
1 1 1   20    5   52 o   22.841   0.9033   5.2290   0.4086   5.5219   0.6300   5.0162   0.5369   23.378   1.3473   22.305   1.2036 1.073092 1.806609 
1 1 1   20    5   53 o   5.2346   1.6443  -0.1444   0.3444  -0.2082   0.5064  -0.0895   0.4698   5.1934   2.3337   5.2757   2.3170 -0.8225250E-01 3.288611 
1 1 1   20    5   54 o   16.401   1.0114   2.7664   0.3279   2.4152   0.4793   3.0755   0.4496   15.386   1.5575   17.416   1.2906 -2.030354 2.022756 
1 1 1   20    5   55 o   29.981   0.5577   9.0422   0.3342   9.1069   0.4818   8.9821   0.4640   30.081   0.8008   29.880   0.7764 0.2011108 1.115391 
1 1 1   20    5   56 o   4.9664   1.5019   0.0226   0.2656   0.0734   0.3653  -0.0343   0.3869   5.0757   2.1299   4.8572   2.1181 0.2185540 3.003788 
1 1 1   20    5   57 o   26.561   0.5139   7.1100   0.2730   7.0907   0.3844   7.1297   0.3878   26.526   0.7247   26.597   0.7290 -0.7148361E-01 1.027889 
1 1 1   20    5   58 o   24.680   0.5011   6.1472   0.2472   6.3694   0.3502   5.9264   0.3491   25.128   0.6968   24.231   0.7205 0.8968506 1.002263 
1 1 1   20    5   59 o   15.035   0.6690   2.3176   0.1999   2.5158   0.2765   2.1008   0.2893   15.732   0.8789   14.338   1.0089 1.393075 1.337995 
1 1 1   20    5   60 o   8.4346   1.0660   0.7691   0.1751   0.8728   0.2500   0.6693   0.2452   9.1017   1.3736   7.7675   1.6306 1.334239 2.132065 
1 1 1   20    5   61 o   20.270   0.4447   4.1583   0.1801   4.3942   0.2604   3.9419   0.2494   20.822   0.6253   19.718   0.6325 1.103855 0.8893723 
1 1 1   20    5   62 o   5.6437   1.2069   0.3674   0.1478   0.3510   0.2106   0.3834   0.2075   5.5273   1.7221   5.7601   1.6914 -0.2327871 2.413748 
1 1 1   20    5   63 o   6.2712   1.0691   0.4556   0.1328   0.4139   0.1871   0.4978   0.1884   5.9565   1.5543   6.5858   1.4685 -0.6293221 2.138295 
1 1 1   20    5   64 o   7.0829   0.8511   0.5569   0.1167   0.6091   0.1608   0.4989   0.1696   7.5433   1.0656   6.6225   1.3273 0.9208393 1.702125 
1 1 1   20    5   65 o   7.5125   0.6444   0.6036   0.0960   0.6524   0.1317   0.5481   0.1403   7.8740   0.8362   7.1509   0.9807 0.7231021 1.288779 
1 1 1   20    5   66 o   7.2756   0.5846   0.5727   0.0836   0.6546   0.1147   0.4802   0.1220   7.8894   0.7271   6.6617   0.9157 1.227623 1.169295 
1 1 1   20    5   67 o   8.0871   0.5275   0.6990   0.0850   0.7042   0.1262   0.6947   0.1149   8.0901   0.7799   8.0841   0.7105 0.5949974E-02 1.055045 
1 1 1   20    5   68 o   2.9913   0.8472   0.0779   0.0777   0.0525   0.1166   0.0981   0.1042   2.8694   1.2037   3.1132   1.1926 -0.2437825 1.694463 
1 1 1   20    5   69 o   4.7444   0.7443   0.2603   0.0687   0.3089   0.1031   0.2215   0.0922   5.1594   1.0353   4.3295   1.0696 0.8299189 1.488584 
1 1 1   20    5   70 o   3.3772   0.7912   0.1305   0.0618   0.1477   0.0942   0.1174   0.0820   3.5388   1.1568   3.2157   1.0796 0.3230813 1.582341 
1 1 1   20    5   71 o   2.0254   0.6535  -0.0345   0.0583  -0.0283   0.0884  -0.0393   0.0775   2.1250   0.9638   1.9259   0.8828 0.1991535 1.307003 
1 1 1   20    5   72 o   2.4155   0.7001   0.0357   0.0548  -0.0085   0.0924   0.0597   0.0680   2.2816   1.0122   2.5495   0.9675 -0.2679968 1.400224 
1 1 1   20    5   73 o   3.5284   0.6676   0.1395   0.0507   0.2076   0.0744   0.0804   0.0693   4.2812   0.8973   2.7755   0.9887 1.505647 1.335151 
1 1 1   20    5   74 o   2.7435   0.6751   0.0460   0.0536   0.1565   0.0812  -0.0391   0.0713   3.6491   1.0536   1.8380   0.8442 1.811175 1.350103 
1 1 1   20    6    0 o  187.620   2.4386  352.485   12.931  352.485   12.931  352.485   12.931  187.620   3.4487  187.620   3.4487 0.000000 0.000000 
1 1 1   20    6    1 o   63.507   2.6931   40.370   3.4189   40.583   4.7657   40.145   4.9075   63.680   3.7419   63.334   3.8743 0.3467026 5.386254 
1 1 1   20    6    2 o  145.373   2.5163  217.206   6.8773  193.942   11.612  229.776   8.5354  139.196   4.1710  151.550   2.8160 -12.35414 5.032623 
1 1 1   20    6    3 o  276.447   2.0779  764.106   11.484  781.724   16.529  747.665   15.968  279.525   2.9567  273.369   2.9205 6.155548 4.155874 
1 1 1   20    6    4 o   55.883   3.3706   31.323   3.7601   30.140   5.4209   32.420   5.2198   54.861   4.9406   56.905   4.5864 -2.043221 6.741272 
1 1 1   20    6    5 o  127.996   1.8311  163.854   4.6831  163.012   6.4760  164.776   6.7802  127.652   2.5366  128.339   2.6415 -0.6867142 3.662229 
1 1 1   20    6    6 o  427.612   2.5400  1829.95   21.722  1830.34   30.767  1829.57   30.674  427.657   3.5971  427.568   3.5870 0.8895874E-01 5.079949 
1 1 1   20    6    7 o  325.831   2.3074  1055.04   14.748  1026.23   18.961  1099.16   23.465  320.259   2.9603  331.403   3.5402 -11.14395 4.614780 
1 1 1   20    6    8 o  214.449   1.6256  459.914   6.8648  459.296   8.9538  460.796   10.692  214.281   2.0893  214.617   2.4910 -0.3362122 3.251214 
1 1 1   20    6    9 o  219.927   1.5105  483.900   6.6426  494.578   9.3921  473.211   9.3962  222.356   2.1119  217.498   2.1601 4.857819 3.020954 
1 1 1   20    6   10 o   87.035   1.6789   75.941   2.8907   76.880   3.8296   74.697   4.4072   87.665   2.1842   86.406   2.5503 1.259346 3.357782 
1 1 1   20    6   11 o  193.408   1.4233  374.148   5.4961  373.448   7.5524  374.936   8.0135  193.217   1.9544  193.598   2.0696 -0.3810425 2.846562 
1 1 1   20    6   12 o   89.919   1.7716   80.749   3.1694   79.480   4.2546   82.332   4.7508   89.129   2.3868   90.709   2.6187 -1.580666 3.543190 
1 1 1   20    6   13 o  267.194   1.7542  713.920   9.3336  718.840   13.883  709.862   12.608  268.027   2.5898  266.362   2.3668 1.664978 3.508408 
1 1 1   20    6   14 o  288.452   1.9992  832.621   11.316  832.287   14.650  833.116   17.818  288.402   2.5399  288.502   3.0880 -0.9967041E-01 3.998364 
1 1 1   20    6   15 o  223.766   1.3935  500.825   6.2312  498.849   8.6303  502.976   9.0061  223.307   1.9324  224.225   2.0083 -0.9182434 2.786978 
1 1 1   20    6   16 o   57.713   1.7864   33.323   2.0577   33.215   2.8181   33.446   3.0116   57.614   2.4457   57.812   2.6046 -0.1978455 3.572881 
1 1 1   20    6   17 o  105.672   1.1932  111.713   2.5111  111.828   3.3996  111.575   3.7251  105.733   1.6076  105.610   1.7636 0.1232452 2.386394 
1 1 1   20    6   18 o  232.931   1.4702  542.885   6.8326  542.581   10.013  543.151   9.3472  232.866   2.1499  232.997   2.0059 -0.1310272 2.940331 
1 1 1   20    6   19 o   67.558   1.3995   45.659   1.8906   45.365   2.6450   45.966   2.7035   67.336   1.9640   67.780   1.9944 -0.4439087 2.799083 
1 1 1   20    6   20 o   87.198   1.2391   76.012   2.1584   74.953   2.9708   77.196   3.1411   86.556   1.7161   87.840   1.7879 -1.283974 2.478262 
1 1 1   20    6   21 o  101.520   1.0399  103.105   2.1111  105.102   2.9886  101.117   2.9825  102.502   1.4578  100.539   1.4833 1.962524 2.079734 
1 1 1   20    6   22 o  105.294   1.0129  110.898   2.1328  110.378   2.9880  111.437   3.0451  105.042   1.4223  105.545   1.4426 -0.5022049 2.025823 
1 1 1   20    6   23 o  178.794   1.1862  319.783   4.2412  324.080   6.0552  315.645   5.9424  179.973   1.6823  177.616   1.6728 2.356934 2.372419 
1 1 1   20    6   24 o  159.995   1.3821  256.169   4.4214  265.019   6.2903  247.527   6.2158  162.727   1.9328  157.262   1.9763 5.464752 2.764291 
1 1 1   20    6   25 o  117.167   0.9428  137.345   2.2091  137.486   3.0996  137.199   3.1492  117.229   1.3220  117.106   1.3446 0.1233749 1.885647 
1 1 1   20    6   26 o   67.019   1.0373   44.904   1.3898   43.503   1.9331   46.403   1.9997   65.938   1.4658   68.099   1.4682 -2.161591 2.074689 
1 1 1   20    6   27 o   26.251   2.1106   6.9116   1.1032   6.0852   1.5392   7.7848   1.5821   24.633   3.1243   27.868   2.8385 -3.235481 4.221191 
1 1 1   20    6   28 o  150.111   0.9752  225.505   2.9267  224.060   4.1903  226.882   4.0894  149.640   1.4001  150.583   1.3579 -0.9422913 1.950424 
1 1 1   20    6   29 o   65.208   0.9517   42.547   1.2412   42.405   1.7558   42.688   1.7549   65.099   1.3485   65.316   1.3434 -0.2167892 1.903494 
1 1 1   20    6   30 o   42.326   1.2099   17.940   1.0195   15.735   1.4211   20.278   1.4634   39.643   1.7923   45.008   1.6257 -5.364925 2.419801 
1 1 1   20    6   31 o   35.019   1.4892   12.272   1.0402   12.103   1.4153   12.470   1.5339   34.760   2.0358   35.278   2.1740 -0.5182571 2.978364 
1 1 1   20    6   32 o   80.564   0.8407   64.762   1.3488   63.075   1.8148   66.844   2.0160   79.397   1.1429   81.730   1.2333 -2.333900 1.681429 
1 1 1   20    6   33 o   50.550   0.9872   25.573   0.9967   25.504   1.3732   25.651   1.4488   50.479   1.3602   50.622   1.4310 -0.1434555 1.974302 
1 1 1   20    6   34 o   64.886   0.8727   42.118   1.1322   42.884   1.6237   41.394   1.5797   65.459   1.2402   64.312   1.2281 1.147255 1.745435 
1 1 1   20    6   35 o   97.709   0.7918   95.541   1.5473   95.230   2.1859   95.854   2.1905   97.550   1.1204   97.869   1.1191 -0.3188248 1.583586 
1 1 1   20    6   36 o   39.093   1.1534   15.317   0.9011   15.548   1.2552   15.072   1.2944   39.399   1.5929   38.788   1.6686 0.6112823 2.306821 
1 1 1   20    6   37 o   79.140   0.8637   62.453   1.3436   64.003   2.1165   61.407   1.7389   79.952   1.3236   78.328   1.1100 1.623772 1.727442 
1 1 1   20    6   38 o   47.442   0.8746   22.527   0.8258   22.612   1.2312   22.457   1.1133   47.521   1.2954   47.363   1.1753 0.1578178 1.749136 
1 1 1   20    6   39 o   12.992   2.4410   1.7625   0.6513   1.4362   0.9181   2.0933   0.9242   11.866   3.5752   14.118   3.3243 -2.252107 4.881927 
1 1 1   20    6   40 o   74.187   0.7402   55.090   1.0961   54.962   1.5031   55.235   1.6018   74.098   1.0143   74.276   1.0783 -0.1787415 1.480353 
1 1 1   20    6   41 o   18.569   1.7194   3.4724   0.6367   3.1402   0.8916   3.8183   0.9096   17.657   2.5248   19.480   2.3348 -1.823431 3.438869 
1 1 1   20    6   42 o   58.671   0.6770   34.463   0.7944   34.455   1.1239   34.470   1.1228   58.665   0.9579   58.678   0.9568 -0.1293564E-01 1.353902 
1 1 1   20    6   43 o   32.892   0.9203   10.839   0.6027   10.777   0.8132   10.915   0.8976   32.791   1.2400   32.993   1.3602 -0.2016983 1.840612 
1 1 1   20    6   44 o   50.221   0.6809   25.238   0.6836   26.185   0.9832   24.352   0.9510   51.132   0.9614   49.309   0.9643 1.822403 1.361716 
1 1 1   20    6   45 o   96.735   0.6615   93.711   1.2766   94.014   1.8736   93.447   1.7441   96.876   0.9670   96.594   0.9028 0.2816010 1.322933 
1 1 1   20    6   46 o   11.029   1.9127   1.2804   0.4193   1.1443   0.5792   1.4304   0.6080   10.419   2.7420   11.639   2.6675 -1.220279 3.825424 
1 1 1   20    6   47 f   33.653   0.5697   11.275   0.3820   10.565   0.5135   12.155   0.5716   32.476   0.7905   34.831   0.8205 -2.355328 1.139373 
1 1 1   20    6   48 o   6.8859   1.9836   0.2086   0.4109   0.1928   0.7103   0.2165   0.5037   7.3216   3.0131   6.4502   2.5808 0.8714862 3.967268 
1 1 1   20    6   49 o   22.802   1.0513   5.2381   0.4790   5.3220   0.6954   5.1624   0.6606   22.972   1.5136   22.632   1.4595 0.3403797 2.102679 
1 1 1   20    6   50 o   37.669   0.6829   14.219   0.5130   14.671   0.7592   13.839   0.6960   38.214   0.9934   37.125   0.9374 1.089249 1.365840 
1 1 1   20    6   51 o   22.163   0.9430   4.9545   0.4170   5.0342   0.6137   4.8861   0.5683   22.322   1.3746   22.005   1.2913 0.3174324 1.885979 
1 1 1   20    6   52 o   13.371   1.5451   1.9771   0.3820   1.3731   0.5784   2.4444   0.5088   11.249   2.6178   15.494   1.6420 -4.244782 3.090156 
1 1 1   20    6   53 o   36.949   0.6347   13.704   0.4510   13.875   0.7507   13.608   0.5642   37.096   1.0118   36.801   0.7666 0.2951012 1.269424 
1 1 1   20    6   54 o   10.258   1.5516   1.1394   0.3094   0.9592   0.4330   1.3273   0.4421   9.3775   2.3189   11.139   2.0620 -1.761006 3.103114 
1 1 1   20    6   55 o   8.2973   1.6112   0.7560   0.2761   0.8161   0.3868   0.6936   0.3943   8.6197   2.2281   7.9749   2.3281 0.6447835 3.222466 
1 1 1   20    6   56 o   13.794   0.9608   1.9542   0.2646   2.0891   0.3753   1.8207   0.3732   14.280   1.3139   13.309   1.4022 0.9708843 1.921639 
1 1 1   20    6   57 o   28.432   0.5154   8.1563   0.2926   8.1673   0.4263   8.1465   0.4024   28.443   0.7494   28.421   0.7079 0.2184868E-01 1.030886 
1 1 1   20    6   58 o   8.8163   1.2814   0.8511   0.2174   0.8908   0.3243   0.8186   0.2931   8.9841   1.8671   8.6485   1.7555 0.3355818 2.562776 
1 1 1   20    6   59 o   13.193   0.7742   1.7960   0.2039   1.7707   0.2968   1.8187   0.2804   13.090   1.1338   13.295   1.0547 -0.2051601 1.548485 
1 1 1   20    6   60 f   10.691   0.8591   1.1924   0.1780   1.6158   0.2637   0.8384   0.2411   12.487   1.0560   8.8943   1.3554 3.592368 1.718248 
1 1 1   20    6   61 o   14.483   0.5137   2.1442   0.1485   2.1798   0.2044   2.1044   0.2161   14.622   0.6989   14.344   0.7532 0.2773733 1.027490 
1 1 1   20    6   62 f   4.1590   1.1288   0.1563   0.1321   0.1508   0.1843   0.1622   0.1894   4.1124   1.5834   4.2057   1.6091 -0.9325361E-01 2.257531 
1 1 1   20    6   63 o   11.179   0.5173   1.3016   0.1144   1.4613   0.1582   1.1266   0.1656   11.936   0.6628   10.423   0.7943 1.512857 1.034517 
1 1 1   20    6   64 o   6.9293   0.7794   0.5315   0.1038   0.5784   0.1403   0.4748   0.1543   7.3791   0.9506   6.4796   1.2353 0.8995047 1.558760 
1 1 1   20    6   65 o   3.5830   0.9683   0.1215   0.0979   0.1729   0.1442   0.0777   0.1333   3.9364   1.4233   3.2295   1.3133 0.7069192 1.936576 
1 1 1   20    6   66 o   4.7152   0.8636   0.2693   0.0824   0.2990   0.1175   0.2405   0.1157   4.9930   1.1917   4.4374   1.2503 0.5556154 1.727270 
1 1 1   20    6   67 o   6.8504   0.5196   0.5037   0.0704   0.5848   0.0996   0.4226   0.0995   7.4421   0.6691   6.2586   0.7953 1.183518 1.039294 
1 1 1   20    6   68 o   2.6631   0.7995   0.0304   0.0742   0.0624   0.1104   0.0040   0.1002   2.8892   1.1881   2.4369   1.0701 0.4522963 1.599025 
1 1 1   20    6   69 o   6.5550   0.4369   0.4590   0.0558   0.5582   0.0775   0.3525   0.0803   7.3447   0.5275   5.7653   0.6966 1.579390 0.8737867 
1 1 1   20    6   70 o   4.8013   0.6186   0.2617   0.0565   0.2230   0.0869   0.2902   0.0744   4.3789   1.0115   5.2237   0.7125 -0.8448339 1.237247 
1 1 1   20    6   71 o   3.3227   0.7232   0.1270   0.0524   0.1309   0.0796   0.1240   0.0695   3.3597   1.0612   3.2857   0.9827 0.7400227E-01 1.446306 
1 1 1   20    6   72 o   2.5364   0.6961   0.0229   0.0524   0.1220   0.0894  -0.0290   0.0647   3.2760   1.1269   1.7968   0.8177 1.479164 1.392261 
1 1 1   20    6   73 o   2.5765   0.6243   0.0624   0.0458  -0.0264   0.0746   0.1158   0.0579   1.9566   0.8866   3.1964   0.8791 -1.239800 1.248549 
1 1 1   20    6   74 o   2.8264   0.6844   0.0842   0.0469   0.1076   0.0691   0.0642   0.0639   3.0860   0.9900   2.5667   0.9454 0.5193162 1.368829 
1 1 1   20    7    0 o  158.212   1.6713  250.530   7.4752  250.530   7.4752  250.530   7.4752  158.212   2.3636  158.212   2.3636 0.000000 0.000000 
1 1 1   20    7    1 o  250.758   1.6671  629.049   8.3607  627.959   11.795  630.149   11.853  250.540   2.3539  250.976   2.3613 -0.4361572 3.334193 
1 1 1   20    7    2 f  157.143   1.5094  246.955   4.7408  245.245   6.5754  248.806   6.8414  156.577   2.0997  157.708   2.1690 -1.130859 3.018850 
1 1 1   20    7    3 o   86.201   1.9659   74.315   3.3803   73.895   4.6100   74.804   4.9713   85.939   2.6821   86.462   2.8748 -0.5232849 3.931723 
1 1 1   20    7    4 o  518.927   3.0121  2696.19   31.258  2669.04   43.780  2724.42   44.642  516.267   4.2401  521.588   4.2794 -5.321045 6.024293 
1 1 1   20    7    5 o  222.742   1.6175  496.297   7.2051  499.680   10.279  493.028   10.103  223.488   2.2996  221.996   2.2754 1.491531 3.235086 
1 1 1   20    7    6 o  389.250   2.2134  1516.10   17.230  1498.10   24.133  1534.81   24.606  386.895   3.1188  391.605   3.1417 -4.709625 4.426889 
1 1 1   20    7    7 o  248.290   1.7075  615.916   8.4187  609.602   11.228  624.025   12.724  246.846   2.2743  249.734   2.5474 -2.888626 3.414932 
1 1 1   20    7    8 f  214.841   1.4813  461.750   6.3650  460.104   9.0002  463.398   9.0029  214.457   2.0984  215.224   2.0915 -0.7667542 2.962691 
1 1 1   20    7    9 o  141.013   1.7487  200.096   4.7031  202.804   5.8517  195.156   7.9043  142.381   2.0549  139.646   2.8301 2.735229 3.497484 
1 1 1   20    7   10 o  145.911   1.3388  212.705   3.9041  205.931   5.3984  220.133   5.6530  143.478   1.8813  148.343   1.9054 -4.864456 2.677601 
1 1 1   20    7   11 o  143.540   1.4052  206.110   4.0330  205.723   5.6375  206.516   5.7719  143.403   1.9656  143.678   2.0086 -0.2747192 2.810366 
1 1 1   20    7   12 o  277.572   1.7295  771.261   9.5949  760.931   13.771  781.006   13.376  275.761   2.4970  279.383   2.3938 -3.621155 3.459072 
1 1 1   20    7   13 o   99.293   1.3158   98.827   2.6069  102.395   3.6079   94.930   3.7709  101.173   1.7830   97.412   1.9355 3.760750 2.631622 
1 1 1   20    7   14 o   81.622   1.4464   66.758   2.3561   68.547   3.2545   64.787   3.4154   82.775   1.9659   80.470   2.1222 2.305412 2.892791 
1 1 1   20    7   15 o   66.336   1.5938   43.782   2.1082   40.737   2.8511   47.456   3.1316   63.806   2.2342   68.866   2.2737 -5.059834 3.187658 
1 1 1   20    7   16 o  248.724   1.6610  619.446   8.2471  625.222   11.349  612.982   12.005  249.959   2.2701  247.488   2.4254 2.470978 3.322083 
1 1 1   20    7   17 o   91.510   1.2490   83.826   2.2828   84.749   3.1564   82.813   3.3055   92.040   1.7147   90.980   1.8166 1.059837 2.498048 
1 1 1   20    7   18 o  121.194   1.1608  146.745   2.8079  144.050   3.8351  149.860   4.1225  119.997   1.5980  122.390   1.6842 -2.393204 2.321615 
1 1 1   20    7   19 o  142.452   1.1497  203.006   3.2718  202.844   4.5178  203.184   4.7444  142.394   1.5864  142.510   1.6646 -0.1163635 2.299442 
1 1 1   20    7   20 o   61.268   1.4104   37.576   1.7254   37.758   2.3749   37.372   2.5109   61.427   1.9331   61.110   2.0544 0.3172684 2.820878 
1 1 1   20    7   21 o   87.113   1.1487   75.972   2.0002   77.913   2.8048   73.963   2.8532   88.247   1.5892   85.979   1.6592 2.267776 2.297487 
1 1 1   20    7   22 o   92.307   1.1500   85.193   2.1206   84.045   2.9204   86.473   3.0842   91.651   1.5932   92.963   1.6588 -1.312607 2.300025 
1 1 1   20    7   23 o  109.864   1.4890  120.760   3.0962  121.049   5.3253  120.613   3.8055  109.944   2.4218  109.784   1.7332 0.1596909 2.978096 
1 1 1   20    7   24 f   33.835   1.9503   11.384   1.3146   10.433   1.7680   12.559   1.9658   32.267   2.7397   35.402   2.7764 -3.134846 3.900503 
1 1 1   20    7   25 o   43.016   1.4648   18.493   1.2590   17.652   1.7376   19.422   1.8268   41.988   2.0691   44.043   2.0739 -2.055260 2.929536 
1 1 1   20    7   26 o   96.936   0.9572   94.026   1.8556   92.509   2.6254   95.540   2.6231   96.155   1.3652   97.718   1.3422 -1.563431 1.914455 
1 1 1   20    7   27 o  101.289   0.9187  102.657   1.8606  103.000   2.6068  102.301   2.6565  101.462   1.2846  101.116   1.3136 0.3461151 1.837313 
1 1 1   20    7   28 o  100.902   0.8875  101.768   1.7895   99.551   2.4708  104.214   2.5952   99.748   1.2385  102.056   1.2715 -2.308067 1.775005 
1 1 1   20    7   29 o   25.040   2.0724   6.2118   1.0306   6.9894   1.5754   5.6301   1.3625   26.391   2.9847   23.689   2.8759 2.701790 4.144773 
1 1 1   20    7   30 o  137.794   0.9035  189.957   2.4883  191.329   3.5893  188.687   3.4526  138.272   1.2979  137.317   1.2572 0.9551086 1.806940 
1 1 1   20    7   31 o   35.414   1.2992   12.575   0.9192   13.039   1.2868   12.092   1.3134   36.084   1.7831   34.745   1.8901 1.338627 2.598441 
1 1 1   20    7   32 o   87.003   0.8202   75.794   1.4215   76.299   1.9294   75.194   2.1024   87.323   1.1047   86.683   1.2127 0.6404419 1.640451 
1 1 1   20    7   33 o   53.666   0.9926   28.885   1.0634   30.102   1.4810   27.589   1.5279   54.838   1.3504   52.495   1.4553 2.342991 1.985267 
1 1 1   20    7   34 o   64.007   0.7891   40.994   1.0101   41.626   1.4376   40.378   1.4194   64.494   1.1145   63.520   1.1173 0.9743271 1.578162 
1 1 1   20    7   35 o   42.775   1.0165   18.327   0.8693   18.038   1.2379   18.608   1.2212   42.441   1.4583   43.109   1.4164 -0.6678200 2.032970 
1 1 1   20    7   36 o   25.022   1.5801   6.2845   0.7848   7.3491   1.1327   5.3018   1.0883   27.066   2.0925   22.979   2.3681 4.087374 3.160101 
1 1 1   20    7   37 o   80.626   0.7514   65.050   1.2104   65.388   1.7523   64.742   1.6741   80.824   1.0840   80.427   1.0407 0.3969193 1.502721 
1 1 1   20    7   38 o   56.588   0.8620   32.035   0.9750   31.200   1.3510   32.942   1.4085   55.820   1.2102   57.356   1.2279 -1.536274 1.724000 
1 1 1   20    7   39 o   17.080   2.1833   3.0395   0.7205   3.6047   1.0061   2.4447   1.0321   18.917   2.6593   15.244   3.4633 3.673587 4.366542 
1 1 1   20    7   40 o   8.6318   2.3745   0.4082   0.6050   0.0549   0.8467   0.7767   0.8648   7.6423   3.2263   9.6213   3.4849 -1.978934 4.749090 
1 1 1   20    7   41 o   18.242   1.6350   3.3889   0.5895   3.7980   0.8105   2.9296   0.8588   19.436   2.0852   17.048   2.5188 2.387234 3.269953 
1 1 1   20    7   42 o   35.621   0.8494   12.716   0.6051   12.710   0.8492   12.721   0.8623   35.614   1.1922   35.628   1.2102 -0.1492310E-01 1.698783 
1 1 1   20    7   43 o   30.187   0.9222   9.1316   0.5563   8.6278   0.7761   9.6640   0.7979   29.330   1.3231   31.044   1.2851 -1.713896 1.844436 
1 1 1   20    7   44 o   7.2155   2.0623   0.1518   0.4825   0.5213   0.6699  -0.2467   0.6956   8.1816   3.0523   6.2493   2.7742 1.932363 4.124676 
1 1 1   20    7   45 o   68.714   0.6292   47.218   0.8434   47.670   1.3539   46.932   1.0782   68.968   0.9815   68.459   0.7875 0.5087357 1.258380 
1 1 1   20    7   46 o   10.310   1.9548   1.1175   0.4107   1.0373   0.5611   1.2102   0.6029   9.9287   2.7384   10.691   2.7902 -0.7620621 3.909528 
1 1 1   20    7   47 o   52.932   0.5002   28.059   0.5295   27.865   0.7458   28.256   0.7518   52.747   0.7070   53.116   0.7077 -0.3683701 1.000370 
1 1 1   20    7   48 o   18.340   1.1209   3.5545   0.3672   3.7841   0.4395   3.0233   0.6684   19.408   1.1323   17.272   1.9349 2.136192 2.241846 
1 1 1   20    7   49 o   15.746   1.4847   2.5613   0.4611   2.2664   0.6846   2.8061   0.6238   14.875   2.3010   16.617   1.8768 -1.742477 2.969357 
1 1 1   20    7   50 o   20.711   1.0803   4.4229   0.4390   3.7290   0.6511   5.0012   0.5944   19.164   1.6988   22.258   1.3352 -3.094181 2.160695 
1 1 1   20    7   51 o   18.791   1.0661   3.6027   0.3977   3.3905   0.5883   3.7813   0.5398   18.259   1.6110   19.323   1.3967 -1.063677 2.132221 
1 1 1   20    7   52 f   9.9857   1.9419   1.0136   0.3987   1.4958   0.6494   0.7219   0.5050   11.654   2.8138   8.3178   2.6770 3.335907 3.883819 
1 1 1   20    7   53 o   36.195   0.6131   13.192   0.4436   13.139   0.6366   13.243   0.6184   36.119   0.8813   36.270   0.8525 -0.1512413 1.226161 
1 1 1   20    7   54 o   23.340   0.7484   5.5150   0.3489   5.5556   0.5082   5.4788   0.4797   23.414   1.0853   23.266   1.0310 0.1474781 1.496893 
1 1 1   20    7   55 o   12.856   1.2108   1.7228   0.3106   1.7944   0.4318   1.6460   0.4472   13.154   1.6412   12.558   1.7806 0.5955048 2.421618 
1 1 1   20    7   56 o   21.540   0.6390   4.7053   0.2744   4.6433   0.4031   4.7588   0.3745   21.395   0.9421   21.684   0.8635 -0.2888184 1.277984 
1 1 1   20    7   57 o   13.192   0.8021   1.7883   0.2105   2.0082   0.2988   1.5717   0.2965   14.018   1.0658   12.366   1.1990 1.651961 1.604202 
1 1 1   20    7   58 o   12.216   0.7685   1.5369   0.1868   1.3524   0.2621   1.7274   0.2664   11.451   1.1445   12.980   1.0260 -1.529400 1.537099 
1 1 1   20    7   59 o   5.8006   1.2880   0.3698   0.1714   0.2542   0.2433   0.4837   0.2415   5.0792   1.8474   6.5221   1.7953 -1.442898 2.576085 
1 1 1   20    7   60 o   14.080   0.5577   2.0298   0.1569   2.0587   0.2186   1.9990   0.2254   14.191   0.7703   13.969   0.8068 0.2218800 1.115492 
1 1 1   20    7   61 o   3.3682   1.0510  -0.0213   0.1391   0.0176   0.1959  -0.0610   0.1977   3.5174   1.5201   3.2190   1.4517 0.2983952 2.101963 
1 1 1   20    7   62 o   6.4229   0.9902   0.4726   0.1240   0.5320   0.1751   0.4130   0.1754   6.8800   1.3199   5.9658   1.4765 0.9141550 1.980462 
1 1 1   20    7   63 o   8.7489   0.6562   0.8153   0.1130   0.9743   0.1597   0.6561   0.1598   9.6585   0.8269   7.8394   1.0193 1.819044 1.312492 
1 1 1   20    7   64 o   3.2830   0.9295   0.0573   0.1002   0.1656   0.1415  -0.0518   0.1420   3.9044   1.4103   2.6617   1.2113 1.242728 1.859029 
1 1 1   20    7   65 o   3.4557   0.9085   0.1003   0.0899   0.2200   0.1354   0.0058   0.1203   4.2378   1.3872   2.6736   1.1734 1.564166 1.816901 
1 1 1   20    7   66 o   6.5913   0.5974   0.4717   0.0786   0.4970   0.1155   0.4499   0.1073   6.7481   0.8556   6.4344   0.8340 0.3136473 1.194853 
1 1 1   20    7   67 o   3.4129   0.8285   0.1286   0.0709   0.0745   0.0981   0.1879   0.1026   2.8935   1.1452   3.9323   1.1975 -1.038815 1.656904 
1 1 1   20    7   68 o   9.5334   0.3168   0.9326   0.0603   0.8656   0.0851   0.9999   0.0854   9.1814   0.4637   9.8853   0.4318 -0.7039003 0.6335960 
1 1 1   20    7   69 o   2.4524   0.7247   0.0315   0.0594   0.0354   0.0826   0.0273   0.0856   2.4680   1.0228   2.4369   1.0271 0.3106380E-01 1.449493 
1 1 1   20    7   70 o   5.5829   0.4216   0.3288   0.0465   0.3585   0.0632   0.2939   0.0687   5.8824   0.5375   5.2835   0.6498 0.5988913 0.8432853 
1 1 1   20    7   71 o   3.3321   0.6688   0.0924   0.0540   0.2449   0.0891   0.0039   0.0678   4.6021   0.9959   2.0621   0.8930 2.539994 1.337615 
1 1 1   20    7   72 o   2.6802   0.6869   0.0531   0.0504   0.1303   0.0796   0.0013   0.0652   3.3531   1.0611   2.0074   0.8725 1.345738 1.373745 
1 1 1   20    7   73 o   3.0734   0.5752   0.1031   0.0376   0.1515   0.0553   0.0615   0.0513   3.6974   0.7726   2.4495   0.8523 1.247890 1.150407 
1 1 1   20    8    0 o  134.210   1.4980  180.295   5.6832  180.295   5.6832  180.295   5.6832  134.210   2.1185  134.210   2.1185 0.000000 0.000000 
1 1 1   20    8    1 o  192.718   1.4412  371.551   5.5548  371.310   7.8556  371.792   7.8558  192.656   2.0388  192.781   2.0375 -0.1250305 2.882342 
1 1 1   20    8    2 o  380.310   2.1772  1447.08   16.554  1427.13   23.036  1468.38   23.804  377.604   3.0503  383.015   3.1074 -5.411194 4.354378 
1 1 1   20    8    3 o  111.304   1.7626  123.868   3.9220  128.744   5.6287  119.267   5.4678  113.431   2.4811  109.176   2.5041 4.255142 3.525131 
1 1 1   20    8    4 f   52.277   2.3980   27.383   2.5043   25.931   3.5474   28.826   3.5359   50.892   3.4851   53.661   3.2947 -2.768421 4.795956 
1 1 1   20    8    5 o   72.568   1.8124   52.711   2.6297   51.804   3.7435   53.594   3.6949   71.951   2.6015   73.185   2.5243 -1.233994 3.624895 
1 1 1   20    8    6 o  349.959   1.8460  1225.11   12.916  1209.28   17.995  1241.93   18.551  347.630   2.5882  352.288   2.6329 -4.657928 3.692035 
1 1 1   20    8    7 o  100.936   1.4096  101.088   2.8166   96.454   3.6920  107.540   4.3565   98.193   1.8800  103.678   2.1010 -5.485237 2.819300 
1 1 1   20    8    8 o  177.063   1.3318  313.724   4.7128  310.972   6.7787  316.298   6.5567  176.310   1.9224  177.816   1.8437 -1.506165 2.663576 
1 1 1   20    8    9 o  173.576   1.2276  301.395   4.2612  302.065   5.9864  300.706   6.0669  173.772   1.7225  173.380   1.7496 0.3920746 2.455218 
1 1 1   20    8   10 o  184.537   1.2768  340.642   4.7122  337.809   6.6319  343.529   6.6968  183.762   1.8045  185.312   1.8069 -1.549210 2.553627 
1 1 1   20    8   11 o  153.953   1.4034  237.246   4.3167  240.024   5.9903  234.245   6.2258  154.893   1.9337  153.013   2.0344 1.879883 2.806776 
1 1 1   20    8   12 f  182.277   1.3695  332.681   4.9730  329.171   7.3453  335.652   6.7573  181.384   2.0248  183.169   1.8446 -1.784958 2.739010 
1 1 1   20    8   13 o  145.039   1.4265  210.542   4.0828  210.079   6.3072  210.876   5.3564  144.895   2.1765  145.183   1.8447 -0.2878418 2.853082 
1 1 1   20    8   14 o  165.770   1.3253  274.637   4.3891  280.944   6.3864  268.992   6.0421  167.570   1.9056  163.970   1.8424 3.600143 2.650640 
1 1 1   20    8   15 o  195.649   1.4557  382.609   5.6817  377.324   7.7393  388.787   8.3678  194.190   1.9927  197.109   2.1226 -2.919479 2.911441 
1 1 1   20    8   16 o   38.390   2.2806   14.719   1.7471   14.157   2.3757   15.382   2.5781   37.595   3.1596   39.185   3.2896 -1.590168 4.561219 
1 1 1   20    8   17 o  185.157   1.2777  343.047   4.7310  348.747   6.6881  337.339   6.6932  186.697   1.7912  183.616   1.8226 3.080765 2.555410 
1 1 1   20    8   18 o  111.252   1.1346  123.843   2.5241  124.648   3.5415  123.012   3.5984  111.620   1.5864  110.884   1.6226 0.7362137 2.269249 
1 1 1   20    8   19 o   74.275   1.2254   55.199   1.8204   54.910   2.5691   55.492   2.5797   74.079   1.7340   74.470   1.7320 -0.3915710 2.450872 
1 1 1   20    8   20 o   63.739   1.6415   40.748   2.0881   39.282   3.0187   42.093   2.8913   62.635   2.4098   64.843   2.2295 -2.207809 3.282925 
1 1 1   20    8   21 o  212.347   1.2944  451.365   5.4887  452.744   7.5592  449.826   7.9823  212.696   1.7770  211.999   1.8826 0.6965942 2.588831 
1 1 1   20    8   22 o   21.100   3.2167   4.6578   1.3169   4.8955   1.8253   4.3998   1.9018   21.689   4.3613   20.510   4.7296 1.178717 6.433480 
1 1 1   20    8   23 o   95.679   1.0628   91.914   2.0266   96.794   2.8015   86.558   2.9352   98.355   1.4242   93.003   1.5780 5.351990 2.125633 
1 1 1   20    8   24 o  143.195   1.0366  205.377   2.9645  209.409   4.1082  200.996   4.2821  144.666   1.4199  141.724   1.5107 2.941208 2.073260 
1 1 1   20    8   25 o  152.833   1.0457  233.803   3.1873  234.550   4.3513  232.938   4.6818  153.100   1.4211  152.565   1.5344 0.5351257 2.091337 
1 1 1   20    8   26 o   75.764   1.0503   57.403   1.5816   57.066   2.1187   57.827   2.3771   75.516   1.4028   76.012   1.5636 -0.4956284 2.100637 
1 1 1   20    8   27 o  105.072   0.9419  110.437   1.9782  109.401   2.7457  111.555   2.8527  104.561   1.3130  105.583   1.3509 -1.022034 1.883825 
1 1 1   20    8   28 o  127.112   0.9818  161.691   2.4954  162.240   3.5719  161.167   3.4878  127.321   1.4027  126.902   1.3742 0.4196396 1.963676 
1 1 1   20    8   29 o   98.881   1.0066   97.877   1.9715   97.750   3.0030   97.974   2.6135   98.818   1.5195   98.943   1.3207 -0.1254044 2.013227 
1 1 1   20    8   30 f   85.402   0.8806   72.984   1.5025   72.884   2.0777   73.093   2.1754   85.343   1.2173   85.462   1.2727 -0.1194305 1.761111 
1 1 1   20    8   31 o   45.153   1.1215   20.416   1.0104   20.429   1.3827   20.400   1.4801   45.171   1.5305   45.135   1.6396 0.3687286E-01 2.242973 
1 1 1   20    8   32 o  138.676   0.9629  192.505   2.6665  192.363   3.6702  192.665   3.8804  138.625   1.3238  138.726   1.3986 -0.1009064 1.925752 
1 1 1   20    8   33 o   93.970   0.8650   88.412   1.6129   88.605   2.1514   88.166   2.4372   94.092   1.1432   93.847   1.2985 0.2443695 1.730061 
1 1 1   20    8   34 o   35.499   1.1896   12.640   0.8430   12.879   1.1631   12.375   1.2234   35.855   1.6220   35.143   1.7406 0.7123146 2.379194 
1 1 1   20    8   35 o   10.169   2.7366   0.7270   0.7715   0.6089   1.0783   0.8509   1.1042   9.8246   3.8202   10.513   3.9196 -0.6886864 5.473299 
1 1 1   20    8   36 o   56.507   0.8723   31.959   0.9828   31.822   1.3374   32.120   1.4491   56.378   1.1861   56.636   1.2793 -0.2586365 1.744520 
1 1 1   20    8   37 o   86.360   0.8536   74.627   1.4730   73.491   2.0331   75.881   2.1371   85.671   1.1866   87.048   1.2275 -1.377800 1.707278 
1 1 1   20    8   38 o   22.240   1.7932   4.9711   0.7951   5.5480   1.1495   4.4418   1.1009   23.480   2.4478   21.000   2.6212 2.480453 3.586436 
1 1 1   20    8   39 o   39.489   1.0118   15.637   0.7834   15.661   1.0130   15.601   1.2357   39.537   1.2810   39.442   1.5664 0.9516525E-01 2.023555 
1 1 1   20    8   40 o   29.107   1.2775   8.5087   0.7374   8.5164   0.9815   8.4989   1.1174   29.130   1.6846   29.084   1.9209 0.4566193E-01 2.554935 
1 1 1   20    8   41 o   36.000   0.9520   12.987   0.6849   12.787   0.9473   13.205   0.9913   35.712   1.3263   36.288   1.3659 -0.5756226 1.903929 
1 1 1   20    8   42 o   31.406   0.9014   9.8526   0.5651   9.2102   0.7720   10.594   0.8295   30.307   1.2736   32.504   1.2759 -2.197285 1.802810 
1 1 1   20    8   43 o   35.245   0.8017   12.441   0.5643   12.259   0.7757   12.646   0.8225   34.973   1.1090   35.516   1.1579 -0.5434265 1.603339 
1 1 1   20    8   44 o   85.485   0.6707   73.379   1.1361   72.057   1.7195   74.404   1.5135   84.787   1.0140   86.182   0.8781 -1.395088 1.341349 
1 1 1   20    8   45 f   53.148   0.5969   28.277   0.6343   29.208   0.9129   27.409   0.8818   53.992   0.8454   52.303   0.8430 1.689213 1.193896 
1 1 1   20    8   46 f   19.437   1.1018   3.7805   0.4269   3.4548   0.5772   4.1737   0.6342   18.519   1.5585   20.355   1.5578 -1.835894 2.203519 
1 1 1   20    8   47 o   18.116   1.2789   3.2390   0.4283   3.1145   0.5110   3.5328   0.7851   17.582   1.4532   18.649   2.1049 -1.067263 2.557787 
1 1 1   20    8   48 o   15.996   1.0845   2.5625   0.3453   2.3392   0.4618   2.8456   0.5200   15.215   1.5176   16.778   1.5496 -1.562347 2.168917 
1 1 1   20    8   49 o   7.3514   1.7092   0.5373   0.2907   0.5193   0.4081   0.5559   0.4141   7.2559   2.4083   7.4469   2.4259 -0.1910181 3.418354 
1 1 1   20    8   50 o   19.016   1.2470   3.6567   0.4715   3.9748   0.7156   3.4127   0.6267   19.730   1.8135   18.303   1.7121 1.427496 2.493972 
1 1 1   20    8   51 f   20.213   1.1093   4.1329   0.4453   4.4106   0.6784   3.9226   0.5903   20.790   1.6317   19.635   1.5032 1.154020 2.218517 
1 1 1   20    8   52 o   9.1385   1.9609   0.9033   0.3869   0.9225   0.5899   0.8889   0.5125   9.2331   2.8829   9.0439   2.6588 0.1892319 3.921724 
1 1 1   20    8   53 o   5.4942   1.5904   0.0519   0.2990   0.3606   0.4186  -0.2698   0.4273   6.4670   2.4130   4.5215   2.0725 1.945456 3.180842 
1 1 1   20    8   54 o   17.007   0.8306   2.9585   0.2812   3.1550   0.3892   2.7437   0.4069   17.618   1.1044   16.395   1.2410 1.223154 1.661250 
1 1 1   20    8   55 o   4.9020   1.4363   0.0613   0.2396   0.2347   0.3353  -0.1197   0.3426   5.5143   2.1332   4.2898   1.9239 1.224494 2.872571 
1 1 1   20    8   56 o   10.492   1.0709   1.1756   0.2145   1.4243   0.3023   0.9233   0.3044   11.753   1.2858   9.2308   1.7129 2.522434 2.141849 
1 1 1   20    8   57 o   7.2396   1.3115   0.5856   0.1908   0.5908   0.2658   0.5801   0.2740   7.2789   1.8272   7.2002   1.8818 0.7876587E-01 2.622963 
1 1 1   20    8   58 o   11.297   0.7898   1.3244   0.1782   1.4111   0.2525   1.2385   0.2514   11.678   1.0810   10.916   1.1517 0.7625675 1.579545 
1 1 1   20    8   59 o   5.7640   1.2521   0.3736   0.1601   0.3015   0.2240   0.4488   0.2288   5.2718   1.7844   6.2562   1.7568 -0.9844542 2.504102 
1 1 1   20    8   60 o   17.586   0.4331   3.1436   0.1522   3.3146   0.2169   2.9777   0.2136   18.062   0.6005   17.109   0.6243 0.9535255 0.8662506 
1 1 1   20    8   61 o   3.4353   1.0465   0.0210   0.1314  -0.0185   0.1872   0.0593   0.1844   3.2726   1.4477   3.5980   1.5116 -0.3254497 2.093011 
1 1 1   20    8   62 o   3.4306   1.0070   0.0561   0.1161  -0.0124   0.1652   0.1229   0.1632   3.0854   1.3631   3.7758   1.4825 -0.6903582 2.013912 
1 1 1   20    8   63 o   4.9087   0.9797   0.2839   0.1037   0.3696   0.1472   0.1995   0.1460   5.6226   1.3283   4.1949   1.4404 1.427619 1.959387 
1 1 1   20    8   64 o   3.1670   0.9131   0.0729   0.0924   0.0350   0.1328   0.1085   0.1287   2.9525   1.2633   3.3814   1.3188 -0.4289749 1.826253 
1 1 1   20    8   65 o   4.6352   0.8676   0.2636   0.0816   0.2754   0.1192   0.2532   0.1119   4.7230   1.2440   4.5473   1.2096 0.1756682 1.735101 
1 1 1   20    8   66 o   2.7072   0.8092   0.0250   0.0793  -0.0481   0.1155   0.0901   0.1091   2.3371   1.0740   3.0772   1.2109 -0.7401345 1.618498 
1 1 1   20    8   67 o   4.9651   0.6817   0.2816   0.0659   0.2161   0.0929   0.3480   0.0934   4.2668   1.0857   5.6634   0.8248 -1.396592 1.363481 
1 1 1   20    8   68 o   5.3844   0.6058   0.3330   0.0604   0.4236   0.0825   0.2283   0.0887   6.3428   0.6507   4.4261   1.0220 1.916705 1.211591 
1 1 1   20    8   69 o   5.8446   0.4441   0.3622   0.0506   0.4567   0.0722   0.2710   0.0710   6.6363   0.5440   5.0529   0.7022 1.583449 0.8882934 
1 1 1   20    8   70 o   6.3710   0.4533   0.4472   0.0493   0.3838   0.0955   0.4702   0.0575   5.9607   0.8012   6.7813   0.4241 -0.8205509 0.9065390 
1 1 1   20    8   71 o   3.4169   0.6965   0.1305   0.0493   0.1600   0.0793   0.1119   0.0630   3.6953   1.0331   3.1385   0.9345 0.5567765 1.393078 
1 1 1   20    8   72 o   2.0882   0.6327   0.0100   0.0467   0.0008   0.0736   0.0162   0.0604   2.1156   0.9233   2.0607   0.8654 0.5489492E-01 1.265433 
1 1 1   20    8   73 o   1.7344   0.5597  -0.0303   0.0433  -0.0532   0.0666  -0.0136   0.0570   1.6911   0.7916   1.7776   0.7914 -0.8646643E-01 1.119350 
1 1 1   20    9    0 o  327.673   1.8307  1074.30   16.964  1074.30   16.964  1074.30   16.964  327.673   2.5890  327.673   2.5890 0.000000 0.000000 
1 1 1   20    9    1 o  165.643   1.2897  274.071   4.2676  266.569   5.8672  282.499   6.2188  163.240   1.7971  168.045   1.8503 -4.804932 2.579402 
1 1 1   20    9    2 o  124.399   1.5125  155.089   3.7545  159.409   5.1830  150.319   5.4461  126.228   2.0531  122.571   2.2216 3.656631 3.025004 
1 1 1   20    9    3 o  105.686   1.3217  111.746   2.7919  106.541   3.9280  117.061   3.9690  103.197   1.9032  108.174   1.8345 -4.976730 2.643404 
1 1 1   20    9    4 o  132.062   1.2494  174.465   3.2999  175.055   4.6727  173.878   4.6608  132.285   1.7662  131.839   1.7676 0.4458160 2.498750 
1 1 1   20    9    5 o   83.342   1.5013   69.538   2.5008   68.008   3.5773   71.001   3.4974   82.444   2.1695   84.241   2.0758 -1.796188 3.002657 
1 1 1   20    9    6 f  138.002   1.2784  190.586   3.5269  193.527   4.9432  187.537   5.0336  139.087   1.7770  136.916   1.8382 2.171356 2.556722 
1 1 1   20    9    7 o   87.605   1.5189   76.687   2.6569   78.534   3.8883   75.068   3.6389   88.593   2.1945   86.618   2.1005 1.974937 3.037771 
1 1 1   20    9    8 o  316.004   1.7619  999.398   11.136  1001.20   15.753  997.602   15.744  316.288   2.4902  315.720   2.4933 0.5686035 3.523887 
1 1 1   20    9    9 o   99.066   1.2916   98.245   2.5574  100.627   3.5837   95.773   3.6507  100.291   1.7867   97.840   1.8656 2.451195 2.583179 
1 1 1   20    9   10 o   66.091   1.4665   43.774   1.9340   44.864   2.6676   42.566   2.8080   66.962   1.9919   65.221   2.1527 1.740990 2.932903 
1 1 1   20    9   11 o  127.142   1.1490  161.765   2.9156  160.928   4.2577  162.505   4.0009  126.831   1.6785  127.454   1.5696 -0.6230850 2.298020 
1 1 1   20    9   12 o  141.799   1.3286  201.101   3.7670  207.126   5.3836  195.322   5.2727  143.879   1.8709  139.719   1.8869 4.160507 2.657180 
1 1 1   20    9   13 o   61.122   1.4638   37.415   1.7838   37.779   2.4349   36.993   2.6208   61.445   1.9814   60.799   2.1553 0.6468315 2.927634 
1 1 1   20    9   14 o  129.261   1.0546  167.154   2.7259  167.462   3.8220  166.834   3.8890  129.383   1.4770  129.139   1.5057 0.2437897 2.109216 
1 1 1   20    9   15 o  214.607   1.2472  460.839   5.3528  462.261   7.5276  459.385   7.6130  214.943   1.7511  214.272   1.7765 0.6713867 2.494420 
1 1 1   20    9   16 o  122.675   1.1051  150.622   2.7037  151.350   3.6917  149.779   3.9707  122.997   1.5007  122.353   1.6227 0.6444778 2.210240 
1 1 1   20    9   17 o  177.880   1.1544  316.593   4.1068  316.959   5.8192  316.230   5.7967  177.983   1.6348  177.778   1.6303 0.2046509 2.308771 
1 1 1   20    9   18 o   61.144   1.2775   37.411   1.5614   38.984   2.2220   35.877   2.1947   62.414   1.7801   59.874   1.8327 2.540104 2.554907 
1 1 1   20    9   19 o   30.549   2.1778   9.4265   1.3149   11.096   1.8607   7.7610   1.8583   33.278   2.7957   27.819   3.3399 5.458908 4.355557 
1 1 1   20    9   20 f   30.995   2.0384   9.6428   1.2573   8.4392   1.7602   10.896   1.7964   29.014   3.0334   32.976   2.7237 -3.962299 4.076818 
1 1 1   20    9   21 o  133.364   0.9959  177.901   2.6556  180.293   3.8116  175.644   3.7020  134.234   1.4198  132.494   1.3971 1.740738 1.991857 
1 1 1   20    9   22 o   37.659   1.6340   14.204   1.2298   14.953   1.7518   13.477   1.7269   38.639   2.2669   36.680   2.3540 1.959347 3.268059 
1 1 1   20    9   23 o   56.995   1.1516   32.506   1.3126   32.863   1.8750   32.163   1.8380   57.302   1.6361   56.688   1.6211 0.6138382 2.303235 
1 1 1   20    9   24 o  186.107   1.1200  346.637   4.1685  348.510   5.9321  344.809   5.8590  186.603   1.5895  185.611   1.5783 0.9925537 2.239988 
1 1 1   20    9   25 o   50.555   1.2019   25.586   1.2152   25.636   1.7253   25.536   1.7118   50.604   1.7047   50.506   1.6947 0.9762573E-01 2.403747 
1 1 1   20    9   26 o   41.596   1.3956   17.344   1.1600   17.851   1.6242   16.816   1.6573   42.218   1.9236   40.973   2.0224 1.245323 2.791124 
1 1 1   20    9   27 o  101.652   0.9002  103.380   1.8295  102.543   2.5481  104.271   2.6283  101.229   1.2586  102.076   1.2874 -0.8475647 1.800429 
1 1 1   20    9   28 o   87.829   0.9037   77.191   1.5872   75.667   2.2343   78.744   2.2551   86.954   1.2847   88.705   1.2711 -1.750809 1.807301 
1 1 1   20    9   29 o  153.231   1.0325  235.035   3.1639  235.793   4.5168  234.304   4.4332  153.473   1.4715  152.990   1.4489 0.4829102 2.065081 
1 1 1   20    9   30 o   96.496   0.9097   93.042   1.7508   95.233   2.5869   91.190   2.3783   97.540   1.3261   95.453   1.2458 2.087334 1.819459 
1 1 1   20    9   31 o   51.451   0.9866   26.583   1.0106   27.484   1.3793   25.539   1.4849   52.398   1.3162   50.503   1.4701 1.895111 1.973212 
1 1 1   20    9   32 f  107.637   0.8874  115.455   1.8890  112.639   2.4783  119.360   2.9183  106.085   1.1681  109.189   1.3364 -3.104591 1.774893 
1 1 1   20    9   33 o   99.333   0.8579   98.710   1.6998   97.938   2.3162   99.611   2.5021   98.916   1.1708   99.750   1.2542 -0.8344269 1.715758 
1 1 1   20    9   34 o   66.012   0.8973   43.720   1.1803   44.814   1.6138   42.462   1.7308   66.905   1.2060   65.118   1.3290 1.787560 1.794616 
1 1 1   20    9   35 o   34.806   1.1684   12.112   0.8083   11.874   1.0801   12.415   1.2187   34.421   1.5690   35.190   1.7316 -0.7683220 2.336713 
1 1 1   20    9   36 o   52.399   0.8472   27.443   0.8827   27.035   1.1822   27.958   1.3270   51.962   1.1376   52.835   1.2558 -0.8723946 1.694426 
1 1 1   20    9   37 o   86.025   0.7629   73.852   1.3070   71.605   1.7577   76.630   1.9546   84.571   1.0392   87.480   1.1172 -2.909126 1.525786 
1 1 1   20    9   38 o   35.741   1.0036   12.794   0.7164   12.611   0.9845   12.999   1.0445   35.472   1.3878   36.010   1.4503 -0.5371437 2.007278 
1 1 1   20    9   39 o   49.224   0.8297   24.275   0.8168   24.665   1.1570   23.887   1.1531   49.620   1.1659   48.829   1.1808 0.7902603 1.659389 
1 1 1   20    9   40 o   17.976   1.7841   3.2643   0.6412   3.1772   0.9096   3.3502   0.9040   17.735   2.5644   18.217   2.4812 -0.4824028 3.568239 
1 1 1   20    9   41 o   34.873   1.0292   12.232   0.7156   12.609   0.9837   11.809   1.0430   35.450   1.3874   34.296   1.5206 1.153755 2.058446 
1 1 1   20    9   42 o   48.115   0.7854   23.208   0.7538   23.244   1.0298   23.168   1.1064   48.159   1.0691   48.071   1.1508 0.8719254E-01 1.570790 
1 1 1   20    9   43 o   8.6235   2.2247   0.6103   0.5041   0.4317   0.7056   0.7965   0.7205   8.0026   3.0947   9.2444   3.1970 -1.241851 4.449499 
1 1 1   20    9   44 o   32.751   0.7958   10.749   0.5209   11.319   0.7521   10.223   0.7222   33.585   1.1197   31.918   1.1313 1.667482 1.591695 
1 1 1   20    9   45 o   52.000   0.6168   27.132   0.6407   26.206   0.9173   28.014   0.8954   51.129   0.8970   52.870   0.8468 -1.741741 1.233574 
1 1 1   20    9   46 o   20.019   1.0815   4.0398   0.4329   3.9624   0.6051   4.1210   0.6197   19.823   1.5263   20.215   1.5326 -0.3921185 2.162992 
1 1 1   20    9   47 f   15.530   1.2503   2.4288   0.3863   2.2871   0.5153   2.6107   0.5837   15.023   1.7150   16.037   1.8199 -1.014335 2.500691 
1 1 1   20    9   48 f   30.049   0.6117   9.0311   0.3650   8.7957   0.4853   9.3377   0.5540   29.605   0.8196   30.492   0.9084 -0.8861828 1.223455 
1 1 1   20    9   49 o   11.229   1.3159   1.3166   0.2850   1.3751   0.3803   1.2417   0.4306   11.628   1.6352   10.831   2.0621 0.7969046 2.631745 
1 1 1   20    9   50 o   15.064   0.7632   2.2764   0.2288   2.1678   0.3057   2.4146   0.3449   14.663   1.0425   15.466   1.1150 -0.8028517 1.526433 
1 1 1   20    9   51 o   4.4524   1.4807  -0.4919   0.3393  -0.6264   0.4740  -0.3506   0.4858   4.1658   1.9961   4.7391   2.1875 -0.5733242 2.961328 
1 1 1   20    9   52 o   13.139   1.1899   1.7794   0.3123   1.8990   0.4445   1.6627   0.4388   13.586   1.6359   12.692   1.7285 0.8940401 2.379896 
1 1 1   20    9   53 o   13.213   1.1601   1.8460   0.2966   1.9923   0.3845   1.6312   0.4659   13.940   1.3792   12.487   1.8657 1.453594 2.320114 
1 1 1   20    9   54 o   18.714   0.7771   3.5487   0.2843   3.4814   0.3641   3.6538   0.4552   18.522   0.9830   18.907   1.2038 -0.3845673 1.554155 
1 1 1   20    9   55 o   4.4561   1.3786  -0.0284   0.2328   0.0068   0.3070  -0.0762   0.3572   4.4237   1.9074   4.4886   1.9909 -0.6488276E-01 2.757156 
1 1 1   20    9   56 o   4.9182   1.3344   0.0357   0.2116  -0.2755   0.2798   0.4511   0.3233   3.3777   1.5896   6.4587   2.1437 -3.080949 2.668803 
1 1 1   20    9   57 o   4.0002   1.2458  -0.0664   0.1974  -0.1985   0.2681   0.0902   0.2918   3.4458   1.6036   4.5546   1.9071 -1.108793 2.491685 
1 1 1   20    9   58 f   10.420   0.9007   1.1524   0.1861   1.2074   0.2520   1.0863   0.2761   10.736   1.1737   10.103   1.3664 0.6333904 1.801333 
1 1 1   20    9   59 f   6.7332   1.2083   0.5341   0.1642   0.6045   0.2221   0.4492   0.2437   7.2874   1.5688   6.1789   1.8382 1.108494 2.416650 
1 1 1   20    9   60 o   5.3584   1.1981   0.3313   0.1454   0.2656   0.2010   0.4033   0.2105   4.8824   1.6884   5.8344   1.7004 -0.9520006 2.396268 
1 1 1   20    9   61 o   13.437   0.4957   1.8673   0.1325   2.0503   0.1856   1.6770   0.1893   14.136   0.6564   12.739   0.7429 1.396763 0.9913709 
1 1 1   20    9   62 o   4.0026   1.0572   0.1540   0.1169   0.0798   0.1605   0.2376   0.1704   3.4760   1.4318   4.5293   1.5559 -1.053330 2.114490 
1 1 1   20    9   63 o   3.4415   0.9733   0.1024   0.1016   0.1203   0.1449   0.0851   0.1425   3.5587   1.3971   3.3244   1.3556 0.2342830 1.946678 
1 1 1   20    9   64 o   7.8348   0.5572   0.6568   0.0871   0.7216   0.1265   0.5985   0.1201   8.2127   0.7703   7.4569   0.8055 0.7558169 1.114477 
1 1 1   20    9   65 o   2.2663   0.7529  -0.0926   0.0883  -0.1455   0.1297  -0.0469   0.1205   2.1396   1.0298   2.3930   1.0985 -0.2533414 1.505711 
1 1 1   20    9   66 f   2.8673   0.8268   0.0428   0.0798   0.1279   0.1147  -0.0373   0.1112   3.3950   1.2636   2.3396   1.0666 1.055371 1.653579 
1 1 1   20    9   67 o   2.6961   0.7325   0.0188   0.0672  -0.1093   0.0950   0.1473   0.0951   1.8576   0.8909   3.5346   1.1628 -1.676925 1.464900 
1 1 1   20    9   68 o   2.6028   0.7319   0.0405   0.0617   0.1012   0.0851  -0.0268   0.0895   3.0588   1.0945   2.1468   0.9721 0.9120278 1.463852 
1 1 1   20    9   69 o   6.8527   0.3103   0.4759   0.0423   0.5407   0.0637   0.4246   0.0566   7.2666   0.4380   6.4387   0.4398 0.8278151 0.6206769 
1 1 1   20    9   70 f   2.4188   0.6865   0.0398   0.0522  -0.0006   0.0818   0.0675   0.0678   2.2081   0.9685   2.6294   0.9733 -0.4212542 1.373045 
1 1 1   20    9   71 o   2.1881   0.6494   0.0152   0.0472   0.0436   0.0759  -0.0026   0.0603   2.4680   0.9957   1.9082   0.8340 0.5598593 1.298841 
1 1 1   20    9   72 o   2.5595   0.6020   0.0693   0.0364   0.0562   0.0511   0.0826   0.0518   2.3820   0.8490   2.7371   0.8538 -0.3551207 1.204031 
1 1 1   20   10    0 o  126.247   1.3926  159.544   4.9700  159.544   4.9700  159.544   4.9700  126.247   1.9694  126.247   1.9694 0.000000 0.000000 
1 1 1   20   10    1 o  293.388   1.5815  861.383   9.2801  860.422   13.099  862.352   13.149  293.224   2.2336  293.552   2.2397 -0.3281250 3.163093 
1 1 1   20   10    2 f  153.156   1.3284  233.698   4.0287  241.523   6.1920  227.955   5.3051  155.365   1.9927  150.948   1.7573 4.417572 2.656851 
1 1 1   20   10    3 o  156.274   1.1776  244.283   3.6802  242.202   5.1604  246.438   5.2499  155.597   1.6583  156.951   1.6725 -1.354340 2.355195 
1 1 1   20   10    4 o   97.155   1.2352   94.378   2.3993   97.256   3.4408   91.654   3.3474   98.596   1.7449   95.714   1.7486 2.882156 2.470316 
1 1 1   20   10    5 o  103.721   1.3865  107.973   2.8504  105.058   4.2985  110.260   3.8081  102.464   2.0976  104.979   1.8138 -2.514809 2.773026 
1 1 1   20   10    6 o  146.359   1.2041  214.380   3.5197  215.801   4.8617  212.814   5.1023  146.870   1.6551  145.847   1.7492 1.023560 2.408121 
1 1 1   20   10    7 o  260.576   1.5043  679.421   7.8393  685.216   11.159  673.776   11.015  261.672   2.1323  259.479   2.1225 2.192627 3.008613 
1 1 1   20   10    8 o   58.690   1.6394   34.479   1.9226   36.424   2.7357   32.580   2.7026   60.327   2.2674   57.053   2.3685 3.274723 3.278849 
1 1 1   20   10    9 o  144.631   1.2182  209.229   3.5067  208.725   4.7287  209.844   5.2272  144.441   1.6369  144.820   1.8047 -0.3795624 2.436478 
1 1 1   20   10   10 o   79.915   1.3803   63.682   2.1984   66.436   3.2748   61.424   2.9660   81.480   2.0096   78.349   1.8928 3.131195 2.760645 
1 1 1   20   10   11 o  235.871   1.3629  556.794   6.4250  554.736   9.2511  558.712   8.9299  235.447   1.9646  236.295   1.8896 -0.8484039 2.725824 
1 1 1   20   10   12 o  193.486   1.2016  374.451   4.6438  376.948   6.7517  372.208   6.3972  194.096   1.7393  192.877   1.6584 1.219147 2.403162 
1 1 1   20   10   13 o   49.157   1.5409   24.190   1.5146   24.811   2.1449   23.572   2.1390   49.787   2.1541   48.528   2.2039 1.259716 3.081755 
1 1 1   20   10   14 o  214.242   1.2831  459.710   5.4822  464.631   7.4968  454.054   8.0375  215.482   1.7395  213.003   1.8867 2.479370 2.566257 
1 1 1   20   10   15 o   93.885   1.1788   88.701   2.1837   91.510   2.8884   84.952   3.3362   95.635   1.5101   92.134   1.8105 3.501656 2.357625 
1 1 1   20   10   16 o   95.447   1.0596   91.511   2.0114   95.156   2.7374   87.234   2.9652   97.524   1.4035   93.369   1.5879 4.154327 2.119217 
1 1 1   20   10   17 o   32.696   1.9666   10.737   1.2829   11.212   1.7803   10.223   1.8502   33.453   2.6609   31.938   2.8965 1.515108 3.933197 
1 1 1   20   10   18 o  119.142   1.0230  141.913   2.4364  145.967   3.5111  138.148   3.3837  120.781   1.4535  117.502   1.4398 3.278954 2.045920 
1 1 1   20   10   19 o  246.458   1.3289  608.042   6.5502  610.949   9.2816  605.157   9.2453  247.045   1.8785  245.871   1.8801 1.173950 2.657768 
1 1 1   20   10   20 o   97.103   0.9274   94.274   1.8003   92.020   2.5033   96.689   2.5910   95.902   1.3052   98.304   1.3179 -2.401955 1.854773 
1 1 1   20   10   21 o   99.230   0.9680   98.506   1.9205   97.709   2.6802   99.346   2.7533   98.818   1.3561   99.641   1.3816 -0.8230362 1.935930 
1 1 1   20   10   22 o  133.013   0.9210  177.005   2.4500  179.555   3.4878  174.522   3.4421  133.958   1.3018  132.068   1.3032 1.890991 1.842021 
1 1 1   20   10   23 o   68.171   0.9873   46.488   1.3449   46.959   1.9489   46.059   1.8583   68.500   1.4225   67.843   1.3696 0.6573257 1.974683 
1 1 1   20   10   24 o  120.678   0.9092  145.664   2.1937  148.195   3.1517  143.286   3.0554  121.693   1.2949  119.662   1.2767 2.031540 1.818441 
1 1 1   20   10   25 f   47.489   1.1983   22.506   1.1349   21.665   1.5374   23.514   1.6823   46.518   1.6525   48.459   1.7358 -1.941158 2.396654 
1 1 1   20   10   26 o  131.343   0.9035  172.615   2.3731  174.506   3.3823  170.781   3.3305  132.051   1.2807  130.635   1.2747 1.416580 1.806965 
1 1 1   20   10   27 o   70.431   1.1433   49.616   1.5809   49.944   2.4893   49.394   2.0466   70.617   1.7626   70.244   1.4568 0.3725433 2.286669 
1 1 1   20   10   28 o  142.879   0.9250  204.317   2.6432  202.986   3.7157  205.681   3.7608  142.408   1.3046  143.349   1.3118 -0.9413605 1.850061 
1 1 1   20   10   29 o   74.870   0.8199   56.047   1.2271   58.140   1.7664   54.094   1.7060   76.220   1.1588   73.519   1.1602 2.700562 1.639771 
1 1 1   20   10   30 o   67.236   0.8843   45.281   1.1882   46.189   1.6575   44.322   1.7040   67.931   1.2200   66.541   1.2805 1.390266 1.768615 
1 1 1   20   10   31 o  171.126   1.0813  293.282   3.6966  293.807   5.3587  292.806   5.1061  171.266   1.5645  170.986   1.4931 0.2790985 2.162617 
1 1 1   20   10   32 o   46.033   1.0465   21.317   0.9458   21.730   1.2324   20.725   1.4754   46.585   1.3227   45.480   1.6221 1.105473 2.093018 
1 1 1   20   10   33 f   39.239   1.0217   15.517   0.7966   16.590   1.0924   14.299   1.1642   40.701   1.3420   37.777   1.5408 2.924080 2.043305 
1 1 1   20   10   34 o   37.923   1.0514   14.366   0.7865   14.150   1.0271   14.673   1.2231   37.584   1.3663   38.261   1.5984 -0.6766167 2.102787 
1 1 1   20   10   35 f   46.614   0.8349   21.719   0.7761   21.250   1.0533   22.276   1.1480   46.067   1.1432   47.162   1.2170 -1.095627 1.669773 
1 1 1   20   10   36 o   83.363   0.7218   69.599   1.1973   69.826   1.6154   69.323   1.7835   83.518   0.9671   83.207   1.0717 0.3108749 1.443538 
1 1 1   20   10   37 o   58.560   0.7065   34.355   0.8267   34.887   1.1502   33.786   1.1890   59.032   0.9743   58.089   1.0234 0.9425621 1.413008 
1 1 1   20   10   38 f   36.516   0.8959   13.396   0.6527   14.071   0.9082   12.675   0.9386   37.473   1.2118   35.559   1.3198 1.913700 1.791743 
1 1 1   20   10   39 o   5.6861   1.8910  -0.8715   0.5566  -0.6041   0.7770  -1.1534   0.7976   6.0187   2.7736   5.3534   2.5711 0.6652727 3.781969 
1 1 1   20   10   40 o   41.580   0.7665   17.329   0.6372   17.704   0.8979   16.948   0.9045   42.034   1.0681   41.125   1.0997 0.9098358 1.532997 
1 1 1   20   10   41 o   38.010   0.8915   14.488   0.6775   14.724   0.9718   14.264   0.9451   38.311   1.2683   37.709   1.2532 0.6019402 1.783008 
1 1 1   20   10   42 o   18.491   1.6803   3.4504   0.6178   2.9598   0.8459   4.0111   0.9043   17.078   2.4765   19.904   2.2717 -2.826077 3.360550 
1 1 1   20   10   43 o   10.660   2.5662   1.1216   0.6662   0.5425   1.1441   1.4186   0.8194   9.7280   3.8907   11.592   3.3473 -1.863692 5.132457 
1 1 1   20   10   44 o   36.387   0.7553   13.288   0.5463   13.278   0.8189   13.296   0.7333   36.367   1.1259   36.406   1.0072 -0.3939056E-01 1.510605 
1 1 1   20   10   45 o   25.970   0.8091   6.7881   0.4188   6.9301   0.5727   6.6249   0.6139   26.268   1.0901   25.671   1.1958 0.5962124 1.618108 
1 1 1   20   10   46 o   15.910   1.3519   2.5524   0.4024   2.5133   0.4879   2.6356   0.7119   15.766   1.5472   16.053   2.2174 -0.2866926 2.703816 
1 1 1   20   10   47 o   17.661   0.9495   3.1269   0.3334   2.6829   0.4528   3.6524   0.4926   16.296   1.3894   19.027   1.2946 -2.730541 1.899071 
1 1 1   20   10   48 o   46.957   0.4538   22.024   0.4250   21.050   0.5755   23.192   0.6302   45.823   0.6280   48.092   0.6552 -2.268986 0.9075433 
1 1 1   20   10   49 o   12.836   1.0691   1.6983   0.2702   1.9915   0.3767   1.3877   0.3877   14.015   1.3438   11.657   1.6630 2.358447 2.138117 
1 1 1   20   10   50 o   9.1834   1.3193   0.9207   0.2362   1.1844   0.3227   0.6162   0.3467   10.776   1.4971   7.5905   2.1726 3.185799 2.638503 
1 1 1   20   10   51 o   4.8180   1.3520   0.1159   0.1998  -0.0098   0.2791   0.2480   0.2861   4.2268   1.8204   5.4093   1.9995 -1.182500 2.704050 
1 1 1   20   10   52 o   14.291   1.0078   2.1011   0.2872   1.9236   0.4066   2.2779   0.4057   13.671   1.4872   14.911   1.3605 -1.240189 2.015582 
1 1 1   20   10   53 o   21.440   0.6573   4.6891   0.2798   5.0661   0.3844   4.2642   0.4081   22.383   0.8586   20.496   0.9955 1.886740 1.314595 
1 1 1   20   10   54 o   9.9549   1.2039   1.0688   0.2309   1.2745   0.3255   0.8605   0.3275   11.074   1.4696   8.8362   1.9074 2.237307 2.407897 
1 1 1   20   10   55 o   17.991   0.6042   3.2876   0.2174   3.3327   0.3075   3.2426   0.3074   18.116   0.8487   17.866   0.8603 0.2502651 1.208484 
1 1 1   20   10   56 o   7.2733   1.2873   0.5997   0.1877   0.5215   0.2661   0.6772   0.2648   6.7751   1.8919   7.7714   1.7463 -0.9962950 2.574655 
1 1 1   20   10   57 o   7.9492   1.1239   0.7067   0.1746   0.9119   0.2477   0.5040   0.2462   9.2745   1.3352   6.6238   1.8083 2.650633 2.247864 
1 1 1   20   10   58 o   3.9389   1.1820   0.0550   0.1621   0.0449   0.2339   0.0644   0.2248   3.9270   1.6783   3.9507   1.6649 -0.2373505E-01 2.363971 
1 1 1   20   10   59 o   8.9085   0.8451   0.8526   0.1498   0.9404   0.2115   0.7642   0.2123   9.4040   1.1246   8.4129   1.2618 0.9911270 1.690244 
1 1 1   20   10   60 o   6.9558   0.9943   0.5644   0.1361   0.7951   0.1927   0.3349   0.1922   8.6038   1.1200   5.3078   1.6432 3.295982 1.988550 
1 1 1   20   10   61 o   5.5125   1.0342   0.3563   0.1210   0.5010   0.1760   0.2268   0.1665   6.5660   1.3837   4.4591   1.5375 2.106923 2.068491 
1 1 1   20   10   62 o   3.9307   1.0218   0.1685   0.1058   0.1919   0.1532   0.1472   0.1462   4.0991   1.4683   3.7624   1.4213 0.3366554 2.043514 
1 1 1   20   10   63 o   3.1991   0.9402   0.0763   0.0993   0.0642   0.1476   0.0862   0.1341   3.1757   1.3441   3.2224   1.3149 -0.4667354E-01 1.880335 
1 1 1   20   10   64 f   6.6209   0.6702   0.4842   0.0884   0.5453   0.1308   0.4327   0.1200   7.0141   0.9321   6.2276   0.9632 0.7864718 1.340322 
1 1 1   20   10   65 o   3.6062   0.9026   0.1448   0.0838   0.2159   0.1238   0.0845   0.1140   4.1484   1.3243   3.0639   1.2269 1.084475 1.805297 
1 1 1   20   10   66 o   2.6580   0.7978   0.0340   0.0739   0.0380   0.1063   0.0304   0.1027   2.6977   1.1412   2.6184   1.1153 0.7934976E-01 1.595657 
1 1 1   20   10   67 o   2.4404   0.7575   0.0049   0.0705   0.0031   0.1068   0.0062   0.0938   2.4975   1.1006   2.3833   1.0410 0.1141932 1.514916 
1 1 1   20   10   68 o   3.1671   0.7669   0.1128   0.0587   0.1023   0.0864   0.1217   0.0800   3.0749   1.1025   3.2594   1.0664 -0.1844516 1.533869 
1 1 1   20   10   69 o   3.0151   0.7520   0.0923   0.0580   0.1407   0.0860   0.0519   0.0785   3.4661   1.1038   2.5641   1.0215 0.9019489 1.503975 
1 1 1   20   10   70 o   3.1006   0.6714   0.1094   0.0456   0.1170   0.0614   0.1001   0.0682   3.2054   0.9132   2.9959   0.9846 0.2095897 1.342874 
1 1 1   20   10   71 o   2.1663   0.6204   0.0294   0.0418   0.0241   0.0582   0.0350   0.0600   2.1040   0.8635   2.2286   0.8910 -0.1246572 1.240783 
1 1 1   20   11    0 o   44.987   1.8128   20.447   2.2910   20.447   2.2910   20.447   2.2910   44.987   2.5637   44.987   2.5637 0.000000 0.000000 
1 1 1   20   11    1 o   43.622   2.0194   19.232   1.7160   18.247   2.7201   19.882   2.2116   42.679   3.1867   44.566   2.4813 -1.886932 4.038804 
1 1 1   20   11    2 o  116.269   1.0676  135.232   2.4824  136.781   3.5242  133.706   3.4973  116.930   1.5070  115.608   1.5125 1.321976 2.135137 
1 1 1   20   11    3 o   99.950   1.1001   99.944   2.1990   99.090   3.1078  100.801   3.1120   99.522   1.5614  100.378   1.5501 -0.8559341 2.200172 
1 1 1   20   11    4 o   75.309   1.2406   56.723   1.8667   53.309   2.6114   60.291   2.6694   72.992   1.7888   77.627   1.7194 -4.635025 2.481166 
1 1 1   20   11    5 o  104.847   1.1362  110.232   2.3697  112.589   3.2086  107.404   3.5149  106.085   1.5123  103.608   1.6962 2.477203 2.272484 
1 1 1   20   11    6 o  124.553   1.0895  155.194   2.7140  156.614   3.8578  153.803   3.8188  125.117   1.5417  123.990   1.5400 1.127678 2.179056 
1 1 1   20   11    7 o   15.580   3.8955   2.1063   1.5219   1.7567   2.1664   2.4470   2.1386   14.926   5.5049   16.234   5.5132 -1.308381 7.790937 
1 1 1   20   11    8 o   64.752   1.3968   41.865   1.8063   38.894   2.4934   45.147   2.6204   62.340   1.9998   67.165   1.9507 -4.825394 2.793665 
1 1 1   20   11    9 o  144.003   1.1985  207.397   3.4497  210.307   4.9759  204.704   4.7869  144.974   1.7161  143.032   1.6734 1.941666 2.396926 
1 1 1   20   11   10 o  120.753   1.1482  145.955   2.7657  146.693   3.7824  145.106   4.0543  121.084   1.5619  120.422   1.6834 0.6623001 2.296348 
1 1 1   20   11   11 f  281.181   1.5650  791.313   8.7990  801.857   12.605  781.291   12.289  283.005   2.2269  279.356   2.1995 3.648865 3.130009 
1 1 1   20   11   12 o   98.283   1.1271   96.600   2.2136   95.345   3.0592   97.979   3.2071   97.615   1.5670   98.952   1.6205 -1.337532 2.254201 
1 1 1   20   11   13 o  142.297   1.1178  202.878   3.1718  206.313   4.3434  198.953   4.6427  143.593   1.5124  141.001   1.6463 2.592346 2.235557 
1 1 1   20   11   14 o  133.785   1.0153  179.036   2.7132  180.036   3.9427  178.137   3.7395  134.138   1.4696  133.432   1.4013 0.7054901 2.030626 
1 1 1   20   11   15 o  124.961   1.0037  156.098   2.5051  153.613   3.4433  158.894   3.6514  123.907   1.3895  126.015   1.4488 -2.108826 2.007404 
1 1 1   20   11   16 o  100.671   1.0009  101.782   2.0008  104.883   2.6970   97.988   2.9836  102.386   1.3171   98.955   1.5075 3.430557 2.001859 
1 1 1   20   11   17 o   60.339   1.1325   36.442   1.3664   37.109   1.9296   35.771   1.9352   60.893   1.5844   59.785   1.6185 1.108727 2.264907 
1 1 1   20   11   18 o   77.430   0.9893   59.981   1.5318   59.353   2.1463   60.634   2.1867   77.017   1.3934   77.843   1.4046 -0.8265228 1.978501 
1 1 1   20   11   19 o   84.827   0.9275   71.780   1.5711   67.726   2.1524   76.402   2.2985   82.272   1.3081   87.382   1.3152 -5.110336 1.854983 
1 1 1   20   11   20 o   78.574   0.9292   61.777   1.4601   61.739   2.0512   61.816   2.0789   78.550   1.3057   78.598   1.3225 -0.4858398E-01 1.858416 
1 1 1   20   11   21 f  149.855   0.9534  224.735   2.8574  225.923   4.0285  223.532   4.0535  150.254   1.3406  149.456   1.3561 0.7984619 1.906864 
1 1 1   20   11   22 o  182.108   1.0480  331.880   3.8160  329.512   5.3261  334.378   5.4702  181.443   1.4677  182.774   1.4964 -1.331406 2.096064 
1 1 1   20   11   23 o   92.800   0.9476   86.097   1.7257   86.641   2.7210   85.732   2.2319   93.037   1.4623   92.562   1.2056 0.4752350 1.895259 
1 1 1   20   11   24 o  203.798   1.1208  415.738   4.5678  421.792   6.5140  409.882   6.4071  205.257   1.5868  202.339   1.5833 2.918228 2.241564 
1 1 1   20   11   25 o  100.296   0.8597  100.587   1.7149   99.939   2.3026  101.394   2.5696   99.937   1.1520  100.654   1.2765 -0.7173004 1.719461 
1 1 1   20   11   26 o   37.240   1.2594   13.939   0.9348   14.829   1.2996   12.985   1.3456   38.479   1.6888   36.002   1.8688 2.477024 2.518768 
1 1 1   20   11   27 o   79.543   0.7894   63.317   1.2556   63.290   1.7590   63.344   1.7928   79.527   1.1059   79.560   1.1267 -0.3269958E-01 1.578737 
1 1 1   20   11   28 o   13.440   2.8900   1.8342   0.8485   2.0289   1.1820   1.6271   1.2188   14.007   4.0124   12.872   4.1604 1.135091 5.779973 
1 1 1   20   11   29 o   34.012   1.2545   11.565   0.8501   11.298   1.1470   11.891   1.2663   33.580   1.7078   34.444   1.8382 -0.8640289 2.509097 
1 1 1   20   11   30 o   75.806   0.7880   57.546   1.1941   58.936   1.6764   56.115   1.7013   76.737   1.0923   74.875   1.1361 1.862206 1.576055 
1 1 1   20   11   31 o   11.613   2.7416   1.2804   0.7557   1.5424   1.0463   0.9947   1.0926   12.367   3.8352   10.859   3.9187 1.508759 5.483147 
1 1 1   20   11   32 o   41.594   1.0098   17.307   0.8327   17.150   1.1050   17.514   1.2670   41.380   1.3351   41.808   1.5152 -0.4277039 2.019526 
1 1 1   20   11   33 o   53.629   0.8236   28.780   0.8824   28.421   1.2170   29.178   1.2813   53.277   1.1421   53.980   1.1868 -0.7027016 1.647104 
1 1 1   20   11   34 o   18.754   1.7586   3.5378   0.6574   3.5063   0.8922   3.5752   0.9724   18.668   2.3898   18.841   2.5807 -0.1727657 3.517210 
1 1 1   20   11   35 o   77.241   0.8362   59.627   1.2801   58.805   1.6943   60.721   1.9542   76.630   1.1055   77.852   1.2550 -1.222458 1.672493 
1 1 1   20   11   36 o   46.531   0.7853   21.686   0.7305   21.692   1.0196   21.679   1.0472   46.539   1.0955   46.523   1.1255 0.1627731E-01 1.570567 
1 1 1   20   11   37 f   33.344   0.9790   11.143   0.6520   11.022   0.8968   11.278   0.9496   33.154   1.3524   33.533   1.4160 -0.3783836 1.958085 
1 1 1   20   11   38 o   44.426   0.7774   19.768   0.6900   21.030   0.9869   18.562   0.9652   45.814   1.0771   43.039   1.1213 2.775326 1.554809 
1 1 1   20   11   39 o   35.199   0.8951   12.431   0.6295   13.102   0.8925   11.768   0.8880   36.146   1.2346   34.252   1.2963 1.893871 1.790117 
1 1 1   20   11   40 o   38.819   0.7744   15.056   0.5984   14.612   0.8028   15.612   0.8976   38.181   1.0513   39.458   1.1374 -1.277287 1.548804 
1 1 1   20   11   41 o   21.053   1.1278   4.4457   0.4702   4.3570   0.6202   4.5656   0.7211   20.815   1.4898   21.290   1.6935 -0.4749203 2.255598 
1 1 1   20   11   42 o   29.965   1.0605   9.0899   0.6302   8.5716   0.9385   9.5154   0.8504   29.168   1.6088   30.762   1.3823 -1.593813 2.121056 
1 1 1   20   11   43 o   9.4950   2.1362   0.9135   0.4591   1.0343   0.6400   0.7856   0.6588   9.9641   2.9816   9.0259   3.0601 0.9381495 4.272463 
1 1 1   20   11   44 o   49.728   0.6056   24.645   0.5907   24.040   0.7595   25.570   0.9395   48.974   0.7755   50.482   0.9305 -1.507923 1.211290 
1 1 1   20   11   45 o   18.135   1.2269   3.3995   0.4354   3.7606   0.5805   2.9351   0.6583   19.289   1.5047   16.981   1.9383 2.307594 2.453795 
1 1 1   20   11   46 o   30.004   0.5796   9.0206   0.3456   8.9060   0.4620   9.1661   0.5207   29.794   0.7753   30.215   0.8617 -0.4204559 1.159158 
1 1 1   20   11   47 o   15.354   0.9872   2.4135   0.2998   2.6863   0.4120   2.1064   0.4371   16.304   1.2634   14.405   1.5172 1.899963 1.974385 
1 1 1   20   11   48 o   27.526   0.5348   7.6054   0.2937   7.5427   0.4003   7.6785   0.4321   27.407   0.7303   27.644   0.7815 -0.2371960 1.069615 
1 1 1   20   11   49 o   24.772   0.5200   6.1679   0.2576   6.2618   0.3617   6.0714   0.3668   24.965   0.7244   24.579   0.7462 0.3860359 1.040001 
1 1 1   20   11   50 o   11.128   1.0166   1.2599   0.2250   1.0882   0.3077   1.4571   0.3299   10.307   1.4927   11.948   1.3806 -1.640393 2.033295 
1 1 1   20   11   51 o   23.337   0.4323   5.4830   0.2005   5.5640   0.2701   5.3834   0.2993   23.537   0.5738   23.138   0.6468 0.3987675 0.8646427 
1 1 1   20   11   52 o   10.266   0.8448   1.0779   0.1733   1.1102   0.2423   1.0440   0.2480   10.430   1.1613   10.103   1.2274 0.3279104 1.689678 
1 1 1   20   11   53 o   13.320   0.9264   1.8246   0.2464   1.9627   0.3590   1.7014   0.3389   13.799   1.3008   12.842   1.3193 0.9567509 1.852761 
1 1 1   20   11   54 o   6.4365   1.4267   0.4312   0.2139   0.2434   0.2934   0.6444   0.3125   5.3067   2.0105   7.5663   2.0248 -2.259566 2.853379 
1 1 1   20   11   55 o   4.5414   1.3237   0.1043   0.1957   0.1644   0.2748   0.0424   0.2786   4.7863   1.9095   4.2965   1.8338 0.4898109 2.647444 
1 1 1   20   11   56 o   8.9840   1.0293   0.8742   0.1800   0.7779   0.2517   0.9750   0.2575   8.3786   1.5605   9.5895   1.3427 -1.210888 2.058672 
1 1 1   20   11   57 o   6.8442   1.1752   0.5392   0.1595   0.5229   0.2250   0.5557   0.2261   6.7320   1.6757   6.9565   1.6483 -0.2245336 2.350489 
1 1 1   20   11   58 o   11.440   0.6306   1.3609   0.1441   1.2871   0.2037   1.4349   0.2039   11.117   0.9161   11.763   0.8668 -0.6453028 1.261137 
1 1 1   20   11   59 o   3.3817   1.0394   0.0125   0.1315   0.0440   0.1885  -0.0174   0.1836   3.5332   1.5081   3.2302   1.4308 0.3029985 2.078851 
1 1 1   20   11   60 o   9.8467   0.6098   1.0150   0.1199   1.0898   0.1751   0.9489   0.1646   10.189   0.8590   9.5040   0.8657 0.6853485 1.219581 
1 1 1   20   11   61 o   5.0037   0.9993   0.2990   0.1062   0.3805   0.1555   0.2276   0.1455   5.6288   1.3880   4.3785   1.4381 1.250306 1.998670 
1 1 1   20   11   62 o   6.7946   0.7025   0.5085   0.0952   0.5625   0.1396   0.4617   0.1301   7.1400   0.9779   6.4492   1.0089 0.6908083 1.405035 
1 1 1   20   11   63 o   2.4304   0.7914  -0.0518   0.0894  -0.0411   0.1243  -0.0633   0.1285   2.4552   1.1223   2.4056   1.1160 0.4965520E-01 1.582717 
1 1 1   20   11   64 o   3.7546   0.8602   0.1689   0.0745   0.1400   0.1038   0.1995   0.1069   3.4719   1.2121   4.0373   1.2208 -0.5654273 1.720356 
1 1 1   20   11   65 o   6.9466   0.4433   0.5066   0.0615   0.5373   0.0869   0.4760   0.0870   7.1674   0.6064   6.7257   0.6468 0.4416938 0.8865637 
1 1 1   20   11   66 o   2.4261   0.7240   0.0244   0.0607   0.0035   0.0861   0.0451   0.0856   2.2829   0.9973   2.5693   1.0499 -0.2864161 1.448056 
1 1 1   20   11   67 o   3.5556   0.7301   0.1492   0.0561   0.1157   0.0833   0.1771   0.0760   3.2001   1.0881   3.9111   0.9738 -0.7110102 1.460201 
1 1 1   20   11   68 o   2.5033   0.6759   0.0482   0.0505  -0.0029   0.0740   0.0926   0.0690   2.0957   0.9200   2.9108   0.9905 -0.8151548 1.351867 
1 1 1   20   11   69 o   8.2170   0.2168   0.6692   0.0335   0.6440   0.0405   0.7235   0.0594   7.9930   0.2534   8.4410   0.3519 -0.4480472 0.4336393 
1 1 1   20   11   70 o   1.9416   0.5779  -0.0041   0.0422  -0.0634   0.0626   0.0455   0.0572   1.5761   0.7449   2.3070   0.8838 -0.7308702 1.155823 
1 1 1   20   11   71 o   2.0981   0.6009   0.0225   0.0399   0.0481   0.0589   0.0007   0.0544   2.3512   0.8977   1.8450   0.7991 0.5062389 1.201840 
1 1 1   20   12    0 o   11.570   4.3583   1.9492   1.9125   1.9492   1.9125   1.9492   1.9125   11.570   6.1635   11.570   6.1635 0.000000 0.000000 
1 1 1   20   12    1 o   85.426   1.1412   73.066   1.9421   72.477   2.8703   73.563   2.6376   85.106   1.6863   85.745   1.5381 -0.6398773 2.282398 
1 1 1   20   12    2 o  132.435   1.0266  175.462   2.7190  176.605   3.8741  174.351   3.8171  132.860   1.4580  132.010   1.4457 0.8499451 2.053256 
1 1 1   20   12    3 o  113.331   1.0713  128.525   2.4270  129.076   3.3851  127.943   3.4816  113.582   1.4901  113.080   1.5394 0.5016098 2.142507 
1 1 1   20   12    4 o  123.162   1.0417  151.819   2.5631  152.893   3.5490  150.648   3.7057  123.619   1.4355  122.705   1.5100 0.9140472 2.083426 
1 1 1   20   12    5 o   83.710   1.0821   70.144   1.8109   71.837   2.5473   68.413   2.5750   84.733   1.5031   82.687   1.5571 2.045929 2.164220 
1 1 1   20   12    6 o   17.653   3.3691   3.0377   1.3432   1.0443   1.8589   5.2154   1.9429   12.919   5.0174   22.387   4.4977 -9.468059 6.738240 
1 1 1   20   12    7 o   63.724   1.2271   40.643   1.5637   40.921   2.1972   40.358   2.2259   63.945   1.7180   63.503   1.7526 0.4418755 2.454216 
1 1 1   20   12    8 o  127.345   0.9983  162.240   2.5423  161.370   3.5657  163.139   3.6256  126.998   1.4038  127.692   1.4197 -0.6935654 1.996568 
1 1 1   20   12    9 o  126.244   1.0033  159.422   2.5320  160.725   3.6424  158.204   3.5223  126.742   1.4369  125.745   1.4006 0.9961395 2.006580 
1 1 1   20   12   10 o   80.352   1.1068   64.633   1.7780   62.847   2.5230   66.395   2.5061   79.248   1.5918   81.456   1.5383 -2.207809 2.213679 
1 1 1   20   12   11 o  101.258   1.0165  102.591   2.0584  102.818   2.9280  102.369   2.8944  101.369   1.4443  101.148   1.4308 0.2214050 2.032965 
1 1 1   20   12   12 o   75.515   1.1338   56.933   1.7089   55.087   2.3286   59.087   2.5156   74.194   1.5693   76.837   1.6370 -2.643723 2.267664 
1 1 1   20   12   13 o   75.309   1.0824   56.747   1.6301   57.261   2.3259   56.252   2.2852   75.643   1.5374   74.975   1.5240 0.6686020 2.164737 
1 1 1   20   12   14 o  211.444   1.2522  447.530   5.2955  448.394   7.4900  446.667   7.4879  211.649   1.7694  211.240   1.7724 0.4083862 2.504443 
1 1 1   20   12   15 o  115.605   1.1074  133.753   2.5585  133.717   3.5502  133.790   3.6904  115.591   1.5357  115.619   1.5959 -0.2798462E-01 2.214779 
1 1 1   20   12   16 o  134.547   1.0833  181.208   2.8840  181.391   3.8111  180.961   4.4117  134.635   1.4153  134.460   1.6405 0.1755676 2.166692 
1 1 1   20   12   17 o  128.075   0.9508  164.221   2.4336  161.755   3.4934  166.545   3.3920  127.139   1.3739  129.012   1.3146 -1.872398 1.901507 
1 1 1   20   12   18 o   91.294   0.9467   83.397   1.7285   82.767   2.4286   84.044   2.4608   90.945   1.3352   91.643   1.3426 -0.6987610 1.893482 
1 1 1   20   12   19 o   91.108   0.8760   83.062   1.5961   83.920   2.2566   82.203   2.2579   91.579   1.2321   90.637   1.2456 0.9423218 1.751960 
1 1 1   20   12   20 o   99.224   0.8593   98.503   1.7052  100.128   2.4269   96.918   2.3963  100.032   1.2131   98.416   1.2174 1.616638 1.718627 
1 1 1   20   12   21 o   58.848   0.9809   34.648   1.1541   34.245   1.6061   35.078   1.6594   58.494   1.3729   59.201   1.4015 -0.7065544 1.961872 
1 1 1   20   12   22 o   82.464   0.8455   68.054   1.3942   68.375   1.9565   67.724   1.9872   82.662   1.1834   82.266   1.2078 0.3957367 1.690940 
1 1 1   20   12   23 o  104.499   0.8248  109.270   1.7235  108.951   2.4106  109.603   2.4650  104.344   1.1551  104.655   1.1777 -0.3101807 1.649608 
1 1 1   20   12   24 o  117.888   0.8266  139.055   1.9483  138.138   2.7168  140.026   2.7955  117.489   1.1562  118.287   1.1817 -0.7980652 1.653211 
1 1 1   20   12   25 f   67.798   0.8892   46.024   1.2047   46.393   1.6731   45.626   1.7360   68.082   1.2287   67.515   1.2857 0.5674210 1.778407 
1 1 1   20   12   26 o   38.517   1.2138   14.911   0.9312   15.526   1.2776   14.214   1.3602   39.371   1.6225   37.663   1.8058 1.707932 2.427617 
1 1 1   20   12   27 o   11.618   2.7859   1.2189   0.8044   1.7686   1.0965   0.5784   1.1838   13.144   3.8965   10.091   3.9828 3.052510 5.571884 
1 1 1   20   12   28 o   78.759   0.8077   62.062   1.2719   63.116   1.8267   61.069   1.7720   79.408   1.1502   78.111   1.1343 1.296890 1.615398 
1 1 1   20   12   29 o  146.451   0.9323  214.773   2.7308  216.033   3.8609  213.512   3.8630  146.881   1.3143  146.020   1.3228 0.8606262 1.864692 
1 1 1   20   12   30 o   45.965   0.9236   21.138   0.8481   20.754   1.1682   21.567   1.2333   45.524   1.2830   46.405   1.3289 -0.8807449 1.847185 
1 1 1   20   12   31 o   66.522   0.7667   44.295   1.0192   44.142   1.4113   44.462   1.4736   66.404   1.0626   66.641   1.1056 -0.2374802 1.533479 
1 1 1   20   12   32 o   50.702   0.8182   25.755   0.8293   26.355   1.1640   25.138   1.1817   51.302   1.1345   50.101   1.1793 1.201427 1.636381 
1 1 1   20   12   33 o   68.016   0.7342   46.304   0.9973   46.065   1.3721   46.572   1.4520   67.832   1.0114   68.199   1.0645 -0.3674545 1.468398 
1 1 1   20   12   34 o   46.445   0.8283   21.572   0.7670   21.175   1.0400   22.046   1.1357   45.980   1.1309   46.911   1.2105 -0.9307976 1.656547 
1 1 1   20   12   35 o   39.294   0.8865   15.431   0.6934   15.053   0.9316   15.900   1.0384   38.760   1.2018   39.828   1.3036 -1.068672 1.772984 
1 1 1   20   12   36 o   40.656   0.8303   16.549   0.6728   16.376   0.9124   16.755   0.9962   40.427   1.1284   40.884   1.2183 -0.4574585 1.660608 
1 1 1   20   12   37 o   71.754   0.6468   51.557   0.9281   51.377   1.3008   51.744   1.3246   71.627   0.9081   71.881   0.9214 -0.2538071 1.293667 
1 1 1   20   12   38 o   63.008   0.6346   39.661   0.7974   38.522   1.0808   41.022   1.1813   62.021   0.8713   63.996   0.9229 -1.975376 1.269224 
1 1 1   20   12   39 o   64.532   0.6165   41.537   0.7924   39.873   1.0649   43.601   1.1861   63.093   0.8439   65.970   0.8989 -2.876659 1.233021 
1 1 1   20   12   40 o   18.562   1.2997   3.5176   0.4743   3.7438   0.6287   3.2190   0.7225   19.280   1.6304   17.844   2.0244 1.436565 2.599337 
1 1 1   20   12   41 o   47.205   0.5941   22.246   0.5575   21.603   0.7437   23.070   0.8423   46.435   0.8008   47.976   0.8779 -1.541088 1.188266 
1 1 1   20   12   42 o   18.076   1.1483   3.2598   0.4128   2.9010   0.5518   3.7160   0.6222   16.958   1.6269   19.193   1.6209 -2.235470 2.296538 
1 1 1   20   12   43 o   40.495   0.5815   16.464   0.4687   16.655   0.6352   16.235   0.6946   40.759   0.7792   40.231   0.8633 0.5282211 1.162919 
1 1 1   20   12   44 o   18.415   1.0531   3.4408   0.3862   3.6055   0.5305   3.2552   0.5633   18.897   1.4037   17.934   1.5704 0.9629288 2.106284 
1 1 1   20   12   45 o   7.3826   1.8470   0.5032   0.3410   0.5441   0.4626   0.4545   0.5047   7.5035   2.5641   7.2617   2.6590 0.2417502 3.693910 
1 1 1   20   12   46 o   23.754   0.7670   5.6953   0.3605   5.7385   0.4775   5.6380   0.5498   23.874   1.0001   23.635   1.1632 0.2382965 1.534016 
1 1 1   20   12   47 o   13.414   1.2078   1.8156   0.3217   1.6223   0.4252   2.0744   0.4920   12.594   1.6879   14.234   1.7281 -1.639739 2.415654 
1 1 1   20   12   48 o   26.383   0.5208   6.9846   0.2744   6.8133   0.3760   7.1797   0.4013   26.040   0.7219   26.726   0.7508 -0.6857700 1.041564 
1 1 1   20   12   49 o   30.111   0.4096   9.0554   0.2454   8.6806   0.3283   9.5307   0.3696   29.411   0.5581   30.810   0.5998 -1.398252 0.8192928 
1 1 1   20   12   50 o   7.3039   1.3646   0.5821   0.2126   0.8100   0.2964   0.3405   0.3052   8.6756   1.7695   5.9323   2.0778 2.743219 2.729143 
1 1 1   20   12   51 o   11.822   0.8208   1.4272   0.1928   1.4325   0.2589   1.4207   0.2889   11.860   1.0916   11.783   1.2261 0.7679653E-01 1.641567 
1 1 1   20   12   52 o   8.4665   1.0591   0.7835   0.1704   0.9600   0.2322   0.5778   0.2507   9.6704   1.2007   7.2627   1.7451 2.407687 2.118288 
1 1 1   20   12   53 f   19.687   0.4178   3.9818   0.1467   3.7328   0.2754   4.0803   0.1733   19.214   0.7167   20.160   0.4298 -0.9454021 0.8356622 
1 1 1   20   12   54 o   12.567   0.8750   1.6571   0.2178   1.8998   0.3067   1.4100   0.3094   13.544   1.1321   11.591   1.3346 1.953377 1.750075 
1 1 1   20   12   55 o   5.1527   1.3503   0.2569   0.1858   0.3067   0.2697   0.2119   0.2564   5.4280   1.9482   4.8774   1.8703 0.5505872 2.700627 
1 1 1   20   12   56 o   15.365   0.5354   2.4132   0.1643   2.3686   0.2255   2.4637   0.2398   15.221   0.7409   15.509   0.7732 -0.2875710 1.070839 
1 1 1   20   12   57 o   12.517   0.6082   1.6385   0.1495   1.9919   0.2123   1.2905   0.2107   13.916   0.7627   11.118   0.9474 2.798348 1.216308 
1 1 1   20   12   58 o   9.0662   0.7779   0.8795   0.1409   0.8373   0.1983   0.9226   0.2003   8.8342   1.1224   9.2981   1.0773 -0.4638586 1.555760 
1 1 1   20   12   59 o   12.198   0.5787   1.5656   0.1400   1.3947   0.2027   1.7217   0.1937   11.516   0.8800   12.881   0.7519 -1.364708 1.157489 
1 1 1   20   12   60 o   6.0455   0.9577   0.4360   0.1134   0.3637   0.1622   0.5053   0.1587   5.4668   1.4566   6.6243   1.2437 -1.157490 1.915367 
1 1 1   20   12   61 o   5.6992   0.8814   0.3903   0.0982   0.4648   0.1391   0.3164   0.1386   6.3335   1.1396   5.0648   1.3450 1.268619 1.762869 
1 1 1   20   12   62 o   6.7636   0.6422   0.5050   0.0866   0.5484   0.1229   0.4621   0.1221   7.0804   0.8677   6.4468   0.9469 0.6336422 1.284339 
1 1 1   20   12   63 o   7.0791   0.4939   0.5316   0.0699   0.5265   0.0988   0.5368   0.0990   7.0435   0.7011   7.1147   0.6959 -0.7121849E-01 0.9878424 
1 1 1   20   12   64 o   3.5618   0.8261   0.1500   0.0679   0.1512   0.0976   0.1488   0.0945   3.5740   1.1776   3.5497   1.1589 0.2429843E-01 1.652212 
1 1 1   20   12   65 o   3.5832   0.7650   0.1508   0.0601   0.1242   0.0849   0.1775   0.0850   3.2906   1.0986   3.8759   1.0649 -0.5852685 1.529990 
1 1 1   20   12   66 o   2.8244   0.7361   0.0791   0.0556   0.0545   0.0787   0.1036   0.0786   2.5879   1.0253   3.0610   1.0565 -0.4731500 1.472183 
1 1 1   20   12   67 o   2.3861   0.6647   0.0174   0.0536  -0.0648   0.0761   0.0983   0.0755   1.7774   0.8344   2.9947   1.0348 -1.217390 1.329327 
1 1 1   20   12   68 o   2.1455   0.6439   0.0146   0.0481   0.0108   0.0708   0.0179   0.0655   2.1503   0.9211   2.1407   0.9001 0.9632111E-02 1.287886 
1 1 1   20   12   69 o   2.2315   0.6405   0.0301   0.0443   0.0439   0.0677   0.0198   0.0586   2.3937   0.9499   2.0693   0.8596 0.3244102 1.281084 
1 1 1   20   12   70 o   2.1453   0.6094   0.0271   0.0404   0.0491   0.0602   0.0092   0.0544   2.3746   0.9076   1.9161   0.8136 0.4584968 1.218895 
1 1 1   20   13    0 o  144.701   1.1267  209.537   4.6102  209.537   4.6102  209.537   4.6102  144.701   1.5934  144.701   1.5934 0.000000 0.000000 
1 1 1   20   13    1 o  148.759   1.0350  221.449   3.0783  220.650   4.4105  222.208   4.2984  148.496   1.4850  149.022   1.4422 -0.5259552 2.070093 
1 1 1   20   13    2 o   49.171   1.4243   24.211   1.4005   24.585   1.9730   23.831   1.9882   49.555   1.9908   48.788   2.0376 0.7662392 2.848657 
1 1 1   20   13    3 o  149.016   1.0151  222.169   3.0250  220.703   4.2449  223.682   4.3119  148.517   1.4291  149.515   1.4420 -0.9981079 2.030163 
1 1 1   20   13    4 o   52.287   1.4010   27.298   1.4577   26.681   1.9555   28.068   2.1868   51.627   1.8939   52.946   2.0651 -1.319221 2.802037 
1 1 1   20   13    5 o   29.832   2.1104   8.9171   1.2569   8.1997   1.7526   9.6767   1.8035   28.596   3.0645   31.069   2.9025 -2.473301 4.220857 
1 1 1   20   13    6 o  111.342   0.9562  124.038   2.1293  123.963   3.0117  124.113   3.0109  111.308   1.3529  111.376   1.3517 -0.6719971E-01 1.912411 
1 1 1   20   13    7 o   91.521   1.0661   83.718   1.9466   82.439   2.6532   85.209   2.8650   90.766   1.4615   92.275   1.5524 -1.508835 2.132151 
1 1 1   20   13    8 o   48.552   1.4135   23.565   1.3700   24.189   2.0105   23.024   1.8718   49.150   2.0453   47.955   1.9517 1.195370 2.827037 
1 1 1   20   13    9 o  229.754   1.2657  528.343   5.8156  533.201   8.2885  523.631   8.1621  230.794   1.7957  228.715   1.7843 2.079086 2.531449 
1 1 1   20   13   10 o   65.113   1.1001   42.441   1.4316   44.511   2.0314   40.399   2.0179   66.692   1.5230   63.534   1.5880 3.157246 2.200289 
1 1 1   20   13   11 f   72.208   1.0299   52.176   1.4871   52.055   2.0848   52.300   2.1220   72.124   1.4453   72.293   1.4677 -0.1687927 2.059796 
1 1 1   20   13   12 o  149.953   0.9832  224.981   2.9484  228.180   4.1961  221.861   4.1436  151.006   1.3894  148.900   1.3914 2.106049 1.966318 
1 1 1   20   13   13 o   78.815   1.0241   62.174   1.6118   62.003   2.3424   62.328   2.2214   78.710   1.4880   78.920   1.4074 -0.2092133 2.048123 
1 1 1   20   13   14 o   67.526   1.2945   45.702   1.7456   46.652   2.4194   44.670   2.5212   68.261   1.7721   66.790   1.8874 1.470543 2.588972 
1 1 1   20   13   15 o   75.888   0.9899   57.641   1.5021   56.442   2.1242   58.840   2.1245   75.098   1.4143   76.677   1.3853 -1.579552 1.979728 
1 1 1   20   13   16 o  108.064   0.9828  116.932   2.1112  117.410   2.8374  116.338   3.1601  108.317   1.3098  107.812   1.4656 0.5052338 1.965550 
1 1 1   20   13   17 o   74.643   0.9922   55.763   1.4813   55.713   2.0960   55.813   2.0937   74.609   1.4047   74.676   1.4018 -0.6738281E-01 1.984493 
1 1 1   20   13   18 o   90.790   0.9257   82.490   1.6808   83.356   2.3821   81.631   2.3721   91.264   1.3050   90.315   1.3132 0.9494247 1.851398 
1 1 1   20   13   19 o   54.792   1.1205   30.069   1.2273   29.045   1.7391   31.085   1.7321   53.861   1.6145   55.723   1.5542 -1.861740 2.241005 
1 1 1   20   13   20 o   25.922   1.9461   6.7417   1.0048   6.7794   1.4923   6.7105   1.3590   25.984   2.8715   25.860   2.6275 0.1238937 3.892218 
1 1 1   20   13   21 o   37.062   1.2897   13.685   0.9517   11.985   1.2983   15.658   1.3990   34.587   1.8769   39.538   1.7692 -4.950684 2.579345 
1 1 1   20   13   22 o   98.708   0.9278   97.329   1.8254   95.234   2.4696   99.851   2.7103   97.543   1.2659   99.873   1.3569 -2.329765 1.855688 
1 1 1   20   13   23 o   78.032   0.8574   60.975   1.3374   62.775   1.8827   59.142   1.9002   79.197   1.1886   76.868   1.2360 2.328499 1.714803 
1 1 1   20   13   24 o   99.403   0.8819   98.916   1.7423   98.836   2.6130   98.981   2.3379   99.361   1.3149   99.445   1.1755 -0.8396912E-01 1.763712 
1 1 1   20   13   25 o  169.217   1.0482  286.760   3.5472  288.269   5.0410  285.280   4.9924  169.658   1.4856  168.777   1.4790 0.8807678 2.096315 
1 1 1   20   13   26 o  117.699   0.8500  138.664   2.0008  139.973   2.8474  137.388   2.8120  118.247   1.2040  117.151   1.2001 1.096321 1.699977 
1 1 1   20   13   27 o   37.064   1.1419   13.746   0.8454   13.406   1.1614   14.130   1.2330   36.577   1.5876   37.550   1.6418 -0.9732361 2.283851 
1 1 1   20   13   28 o   11.083   2.7476   1.1008   0.7546   1.1878   1.0397   1.0039   1.0970   11.278   3.8441   10.889   3.9267 0.3889112 5.495127 
1 1 1   20   13   29 o   14.743   2.5376   2.2543   0.7478   1.7160   1.0160   2.8905   1.1046   12.880   3.7300   16.606   3.4416 -3.726362 5.075212 
1 1 1   20   13   30 f   57.271   0.8180   32.880   0.9355   33.562   1.2951   32.137   1.3526   57.895   1.1185   56.648   1.1939 1.247032 1.635980 
1 1 1   20   13   31 o   79.256   0.7583   62.870   1.1987   62.556   1.6342   63.237   1.7637   79.045   1.0337   79.467   1.1097 -0.4221420 1.516575 
1 1 1   20   13   32 o   30.319   1.1713   9.2413   0.7083   9.5252   0.9758   8.9251   1.0298   30.817   1.5832   29.822   1.7266 0.9951172 2.342624 
1 1 1   20   13   33 o   21.294   1.4441   4.5376   0.6130   4.2999   0.8272   4.8271   0.9129   20.681   2.0000   21.907   2.0836 -1.226318 2.888119 
1 1 1   20   13   34 o   36.471   0.8845   13.377   0.6415   13.797   0.8702   12.877   0.9493   37.105   1.1727   35.837   1.3246 1.268566 1.769064 
1 1 1   20   13   35 o   53.896   0.6746   29.014   0.7237   28.337   0.9719   29.856   1.0842   53.196   0.9135   54.595   0.9930 -1.399727 1.349239 
1 1 1   20   13   36 o   27.334   1.0357   7.4858   0.5568   7.4186   0.7230   7.5837   0.8729   27.193   1.3294   27.475   1.5885 -0.2820244 2.071378 
1 1 1   20   13   37 o   12.613   1.9732   1.7055   0.4935   2.0667   0.6584   1.2425   0.7455   14.297   2.3028   10.929   3.2048 3.367710 3.946373 
1 1 1   20   13   38 o   85.029   0.6153   72.411   1.0453   71.884   1.4440   72.991   1.5151   84.708   0.8523   85.351   0.8876 -0.6431274 1.230544 
1 1 1   20   13   39 o   30.534   0.7542   9.2996   0.4570   8.9452   0.6049   9.7708   0.6975   29.865   1.0128   31.203   1.1177 -1.337906 1.508302 
1 1 1   20   13   40 o   55.001   0.5490   30.289   0.6036   29.759   0.8376   30.861   0.8706   54.502   0.7684   55.500   0.7843 -0.9971733 1.098020 
1 1 1   20   13   41 o   22.391   1.0666   4.9985   0.4685   5.3369   0.7489   4.7809   0.6005   22.992   1.6286   21.791   1.3779 1.201302 2.133258 
1 1 1   20   13   42 o   22.516   0.8434   5.0859   0.3779   4.9487   0.5070   5.2576   0.5670   22.181   1.1428   22.851   1.2406 -0.6698494 1.686781 
1 1 1   20   13   43 o   42.794   0.5501   18.220   0.4616   17.643   0.5926   19.111   0.7362   41.950   0.7063   43.637   0.8436 -1.686428 1.100233 
1 1 1   20   13   44 o   32.546   0.6114   10.352   0.3693   9.9000   0.4414   11.407   0.6740   31.418   0.7025   33.674   1.0008 -2.256067 1.222772 
1 1 1   20   13   45 o   11.878   1.1936   1.4147   0.2811   1.2328   0.3700   1.6630   0.4322   10.992   1.6830   12.765   1.6929 -1.773070 2.387148 
1 1 1   20   13   46 o   5.9639   1.6218   0.1860   0.2883  -0.0723   0.3926   0.4885   0.4248   4.8325   2.1203   7.0953   2.4548 -2.262776 3.243673 
1 1 1   20   13   47 o   23.747   0.6434   5.7390   0.2808   5.8275   0.3378   5.5411   0.5051   24.084   0.7013   23.410   1.0788 0.6740494 1.286712 
1 1 1   20   13   48 o   19.850   0.7030   3.9943   0.2771   4.0620   0.3726   3.9105   0.4147   20.053   0.9289   19.647   1.0553 0.4062233 1.405916 
1 1 1   20   13   49 f   8.7148   1.2044   0.8140   0.2035   0.8812   0.2720   0.7284   0.3067   9.2506   1.4700   8.1791   1.9082 1.071505 2.408785 
1 1 1   20   13   50 o   4.8445   1.3892   0.1138   0.2145  -0.0037   0.3140   0.2166   0.2937   4.4559   1.9253   5.2332   2.0031 -0.7773485 2.778307 
1 1 1   20   13   51 o   13.612   0.7096   1.8874   0.1921   1.8938   0.2874   1.8822   0.2583   13.620   1.0549   13.605   0.9494 0.1508522E-01 1.419261 
1 1 1   20   13   52 o   9.3170   1.0276   0.9631   0.1774   0.7007   0.2681   1.1673   0.2365   7.9739   1.7300   10.660   1.1093 -2.686160 2.055115 
1 1 1   20   13   53 o   13.631   0.5953   1.9270   0.1578   1.7432   0.2472   2.0534   0.2049   13.037   0.9479   14.225   0.7203 -1.188023 1.190546 
1 1 1   20   13   54 o   16.699   0.4564   2.8478   0.1513   2.5689   0.2198   3.0991   0.2086   15.899   0.6912   17.499   0.5961 -1.599564 0.9127364 
1 1 1   20   13   55 o   14.275   0.6216   2.1025   0.1762   2.4424   0.2540   1.7874   0.2446   15.414   0.8240   13.137   0.9310 2.277374 1.243294 
1 1 1   20   13   56 o   12.087   0.7039   1.5339   0.1700   1.6095   0.2396   1.4574   0.2411   12.404   0.9659   11.771   1.0243 0.6327009 1.407892 
1 1 1   20   13   57 o   4.4666   1.2072   0.1995   0.1505   0.1755   0.2164   0.2220   0.2094   4.3466   1.7070   4.5867   1.7075 -0.2400990 2.414406 
1 1 1   20   13   58 f   4.8004   1.1638   0.2698   0.1344   0.2686   0.1798   0.2712   0.2024   4.7839   1.5987   4.8168   1.6919 -0.3295422E-01 2.327682 
1 1 1   20   13   59 o   11.361   0.4841   1.3397   0.1098   1.2481   0.1534   1.4362   0.1574   10.953   0.7003   11.769   0.6686 -0.8164768 0.9681746 
1 1 1   20   13   60 o   8.5375   0.5741   0.7792   0.0979   0.8266   0.1396   0.7332   0.1374   8.8062   0.7924   8.2688   0.8308 0.5374126 1.148108 
1 1 1   20   13   61 o   4.1568   0.8875   0.2089   0.0873   0.1018   0.1234   0.3160   0.1234   3.2339   1.2828   5.0797   1.2268 -1.845857 1.774977 
1 1 1   20   13   62 o   3.1676   0.8556   0.1032   0.0756   0.1095   0.1066   0.0969   0.1071   3.2175   1.2140   3.1177   1.2059 0.9987497E-01 1.711112 
1 1 1   20   13   63 o   2.9077   0.7782   0.0676   0.0680   0.1433   0.0955  -0.0102   0.0968   3.4949   1.1649   2.3204   1.0321 1.174540 1.556349 
1 1 1   20   13   64 o   5.4928   0.5526   0.3238   0.0606   0.3470   0.0883   0.3031   0.0834   5.6809   0.7772   5.3046   0.7859 0.3762398 1.105257 
1 1 1   20   13   65 o   4.2720   0.6680   0.2082   0.0554   0.2213   0.0821   0.1972   0.0751   4.3891   0.9613   4.1550   0.9278 0.2341466 1.336039 
1 1 1   20   13   66 o   4.7551   0.5337   0.2416   0.0507   0.2557   0.0738   0.2290   0.0698   4.8859   0.7554   4.6244   0.7543 0.2614703 1.067495 
1 1 1   20   13   67 f   3.0741   0.7020   0.1068   0.0493   0.0962   0.0728   0.1158   0.0671   2.9635   1.0167   3.1848   0.9681 -0.2213435 1.403939 
1 1 1   20   13   68 o   3.8232   0.6039   0.1653   0.0447   0.1587   0.0685   0.1703   0.0590   3.7218   0.9230   3.9245   0.7792 -0.2027276 1.207880 
1 1 1   20   13   69 o   2.3056   0.6261   0.0446   0.0404   0.0513   0.0604   0.0392   0.0545   2.3994   0.9113   2.2117   0.8589 0.1876352 1.252262 
1 1 1   20   14    0 o   68.165   1.0572   46.549   2.0361   46.549   2.0361   46.549   2.0361   68.165   1.4951   68.165   1.4951 0.000000 0.000000 
1 1 1   20   14    1 o  156.359   1.0281  244.732   3.2130  242.330   4.6154  246.991   4.4755  155.612   1.4830  157.106   1.4244 -1.494110 2.056217 
1 1 1   20   14    2 o  113.083   1.0238  127.962   2.3130  128.127   3.3511  127.811   3.1965  113.151   1.4808  113.015   1.4142 0.1361542 2.047632 
1 1 1   20   14    3 o   74.261   1.2164   55.154   1.8053   56.424   2.6126   53.994   2.4975   75.077   1.7399   73.445   1.7002 1.632713 2.432724 
1 1 1   20   14    4 o   36.093   1.6534   13.048   1.1933   12.723   1.6748   13.384   1.7008   35.636   2.3499   36.550   2.3266 -0.9139557 3.306843 
1 1 1   20   14    5 o  133.438   0.9528  178.153   2.5427  176.712   3.5723  179.634   3.6201  132.891   1.3441  133.985   1.3509 -1.093796 1.905664 
1 1 1   20   14    6 o   29.823   1.9602   8.9522   1.1641   9.8107   1.6345   8.0687   1.6582   31.284   2.6124   28.362   2.9233 2.921745 3.920489 
1 1 1   20   14    7 o  193.523   1.1692  374.629   4.5050  377.550   6.7076  372.229   6.0806  194.201   1.7270  192.845   1.5766 1.355835 2.338373 
1 1 1   20   14    8 o   57.848   1.1338   33.494   1.3117   33.711   1.8631   33.281   1.8470   58.033   1.6052   57.662   1.6015 0.3707619 2.267523 
1 1 1   20   14    9 o   86.404   1.0115   74.610   1.7395   73.675   2.3403   75.765   2.6001   85.803   1.3638   87.005   1.4942 -1.202316 2.023017 
1 1 1   20   14   10 o   83.221   0.9351   69.300   1.5562   68.912   2.1820   69.701   2.2200   82.984   1.3147   83.458   1.3300 -0.4732666 1.870132 
1 1 1   20   14   11 o  152.050   0.9948  231.343   3.0207  230.688   4.1578  232.074   4.3961  151.825   1.3693  152.274   1.4435 -0.4487762 1.989603 
1 1 1   20   14   12 o   73.771   0.9858   54.377   1.4525   56.114   2.1214   52.843   1.9929   74.877   1.4166   72.664   1.3713 2.212883 1.971583 
1 1 1   20   14   13 o  122.301   0.9179  149.553   2.2420  152.064   3.2698  147.325   3.0800  123.267   1.3263  121.335   1.2692 1.931892 1.835782 
1 1 1   20   14   14 o  132.917   0.9071  176.796   2.4111  176.686   3.3797  176.912   3.4406  132.875   1.2718  132.958   1.2939 -0.8329773E-01 1.814239 
1 1 1   20   14   15 o   98.544   0.8750   97.156   1.7229   97.662   2.4956   96.695   2.3815   98.788   1.2631   98.300   1.2114 0.4871674 1.750090 
1 1 1   20   14   16 o  105.654   0.9387  111.851   1.9718  112.947   2.6556  110.504   2.9438  106.237   1.2499  105.072   1.4008 1.164864 1.877354 
1 1 1   20   14   17 o   54.181   1.0585   29.386   1.1457   31.336   1.6347   27.503   1.6061   55.949   1.4609   52.413   1.5321 3.536026 2.117004 
1 1 1   20   14   18 o   53.094   1.1654   28.226   1.2354   28.313   1.8016   28.148   1.6973   53.169   1.6942   53.018   1.6007 0.1504669 2.330784 
1 1 1   20   14   19 o   71.356   0.9473   50.953   1.3512   53.237   1.9279   48.749   1.8942   72.928   1.3218   69.784   1.3572 3.143997 1.894502 
1 1 1   20   14   20 o   52.714   1.1612   27.831   1.2241   28.115   1.7412   27.553   1.7214   52.981   1.6433   52.448   1.6410 0.5320778 2.322331 
1 1 1   20   14   21 o   97.254   0.9287   94.692   1.8063   93.845   2.5605   95.532   2.5487   96.820   1.3223   97.688   1.3045 -0.8676987 1.857455 
1 1 1   20   14   22 o   74.432   0.9609   55.429   1.4300   53.731   1.9919   57.234   2.0541   73.256   1.3596   75.607   1.3584 -2.350952 1.921886 
1 1 1   20   14   23 o   20.900   2.3047   4.4304   0.9208   5.7995   1.3716   3.3071   1.2424   24.013   2.8560   17.787   3.6181 6.225948 4.609454 
1 1 1   20   14   24 o   95.226   0.8710   90.749   1.6530   90.378   2.2438   91.189   2.4445   95.017   1.1808   95.434   1.2808 -0.4164124 1.741980 
1 1 1   20   14   25 o   94.794   0.8556   89.939   1.6204   89.390   2.2372   90.545   2.3502   94.492   1.1838   95.096   1.2357 -0.6033554 1.711243 
1 1 1   20   14   26 o   54.594   0.9117   29.866   0.9947   30.314   1.3846   29.388   1.4299   55.020   1.2582   54.169   1.3198 0.8512802 1.823478 
1 1 1   20   14   27 o   25.209   1.5659   6.3996   0.7872   6.6271   1.0857   6.1473   1.1432   25.688   2.1132   24.730   2.3113 0.9577065 3.131725 
1 1 1   20   14   28 o   53.035   0.8623   28.148   0.9134   27.755   1.2553   28.589   1.3315   52.644   1.1923   53.426   1.2461 -0.7815056 1.724593 
1 1 1   20   14   29 o   27.087   1.2686   7.3655   0.6839   7.3827   0.9234   7.3447   1.0179   27.127   1.7020   27.047   1.8817 0.7965088E-01 2.537236 
1 1 1   20   14   30 o   24.406   1.3806   5.9887   0.6713   6.0407   0.9126   5.9273   0.9910   24.527   1.8603   24.286   2.0403 0.2414799 2.761123 
1 1 1   20   14   31 o   23.830   1.3591   5.6920   0.6429   5.5926   0.8547   5.8215   0.9754   23.598   1.8110   24.063   2.0269 -0.4650288 2.718105 
1 1 1   20   14   32 o   81.973   0.6757   67.266   1.1070   66.740   1.5327   67.838   1.6005   81.641   0.9387   82.306   0.9723 -0.6648483 1.351482 
1 1 1   20   14   33 o   44.532   0.8328   19.927   0.7390   20.581   1.0134   19.183   1.0801   45.320   1.1180   43.744   1.2346 1.575836 1.665632 
1 1 1   20   14   34 o   47.414   0.7222   22.539   0.6826   22.738   0.9305   22.308   1.0045   47.644   0.9765   47.184   1.0644 0.4602203 1.444471 
1 1 1   20   14   35 o   39.528   0.7333   15.675   0.5773   15.845   0.7836   15.474   0.8536   39.767   0.9853   39.290   1.0862 0.4764099 1.466527 
1 1 1   20   14   36 o   53.581   0.6279   28.791   0.6668   28.980   0.8874   28.545   1.0107   53.790   0.8249   53.371   0.9468 0.4184990 1.255772 
1 1 1   20   14   37 o   26.143   0.9039   6.8785   0.4684   6.9712   0.6244   6.7593   0.7083   26.353   1.1847   25.933   1.3656 0.4196968 1.807887 
1 1 1   20   14   38 o   32.302   0.7121   10.506   0.4572   10.879   0.6199   10.061   0.6771   32.940   0.9410   31.664   1.0692 1.275675 1.424295 
1 1 1   20   14   39 o   42.681   0.5759   18.213   0.4889   17.854   0.6552   18.664   0.7345   42.212   0.7761   43.150   0.8511 -0.9380646 1.151800 
1 1 1   20   14   40 f   27.210   0.8082   7.3970   0.4378   7.9011   0.6587   6.9982   0.5859   28.031   1.1749   26.389   1.1101 1.642385 1.616437 
1 1 1   20   14   41 o   57.953   0.5003   33.660   0.5787   33.558   0.7932   33.776   0.8463   57.864   0.6854   58.043   0.7290 -0.1782684 1.000644 
1 1 1   20   14   42 o   24.102   0.7044   5.7975   0.3357   5.5693   0.4392   6.1183   0.5207   23.544   0.9327   24.661   1.0558 -1.116842 1.408776 
1 1 1   20   14   43 o   7.4852   1.7698   0.5701   0.3183   0.7226   0.3862   0.2469   0.5622   8.2331   2.2726   6.7372   2.7137 1.495883 3.539568 
1 1 1   20   14   44 o   12.089   1.1621   1.4749   0.2774   1.3935   0.3604   1.5931   0.4344   11.700   1.5404   12.479   1.7403 -0.7794771 2.324130 
1 1 1   20   14   45 o   18.660   0.6966   3.4790   0.2562   3.3319   0.3322   3.6950   0.4026   18.188   0.9133   19.131   1.0522 -0.9430389 1.393283 
1 1 1   20   14   46 o   6.7214   1.4757   0.4793   0.2264   0.6056   0.2933   0.2933   0.3559   7.4997   1.9410   5.9431   2.2234 1.556613 2.951416 
1 1 1   20   14   47 o   17.249   0.6900   3.0122   0.2379   3.1070   0.3348   2.9154   0.3381   17.528   0.9551   16.970   0.9960 0.5573444 1.379977 
1 1 1   20   14   48 o   22.693   0.6242   5.2545   0.2773   4.9557   0.4322   5.4636   0.3615   22.112   0.9773   23.275   0.7766 -1.163061 1.248336 
1 1 1   20   14   49 o   13.329   0.8467   1.8009   0.2246   1.5963   0.3016   2.0557   0.3365   12.485   1.2077   14.174   1.1870 -1.688790 1.693369 
1 1 1   20   14   50 o   7.6437   1.3396   0.6484   0.2033   0.6585   0.2745   0.6361   0.3027   7.7324   1.8057   7.5549   1.9794 0.1774364 2.679284 
1 1 1   20   14   51 o   4.3339   1.2496   0.0674   0.1762   0.2113   0.2603  -0.0544   0.2394   4.9824   1.8919   3.6854   1.6329 1.296945 2.499122 
1 1 1   20   14   52 o   5.9328   1.2543   0.3940   0.1609   0.3496   0.2331   0.4345   0.2224   5.6473   1.8188   6.2184   1.7277 -0.5711193 2.508586 
1 1 1   20   14   53 o   3.9671   1.1755   0.0595   0.1586  -0.0048   0.2334   0.1146   0.2162   3.7629   1.6431   4.1713   1.6816 -0.4083183 2.351087 
1 1 1   20   14   54 f   3.6128   1.1080   0.0083   0.1490  -0.0289   0.2136   0.0436   0.2081   3.4852   1.5435   3.7404   1.5902 -0.2552545 2.216083 
1 1 1   20   14   55 o   5.3669   1.1397   0.3337   0.1320   0.3238   0.1821   0.3446   0.1915   5.2925   1.5917   5.4414   1.6316 -0.1488986 2.279400 
1 1 1   20   14   56 o   11.114   0.6890   1.3023   0.1529   1.2110   0.2126   1.4003   0.2202   10.699   0.9934   11.529   0.9552 -0.8296356 1.378087 
1 1 1   20   14   57 o   6.2388   1.0241   0.4600   0.1356   0.6804   0.1926   0.2433   0.1910   7.8602   1.2254   4.6174   1.6411 3.242880 2.048101 
1 1 1   20   14   58 o   4.1238   1.0373   0.1709   0.1161   0.3064   0.1687   0.0488   0.1600   4.9819   1.5388   3.2657   1.3915 1.716178 2.074648 
1 1 1   20   14   59 o   8.4726   0.5923   0.7784   0.0991   0.6654   0.1430   0.8827   0.1374   7.8192   0.9147   9.1261   0.7528 -1.306920 1.184680 
1 1 1   20   14   60 o   2.7832   0.8570   0.0242   0.0894   0.0143   0.1264   0.0340   0.1264   2.7319   1.2008   2.8345   1.2231 -0.1026390 1.713999 
1 1 1   20   14   61 o   2.8427   0.8319   0.0567   0.0772   0.0615   0.1076   0.0516   0.1109   2.8634   1.1746   2.8221   1.1784 0.4129076E-01 1.663790 
1 1 1   20   14   62 o   3.2963   0.8178   0.1127   0.0715   0.0417   0.1000   0.1869   0.1022   2.6692   1.1168   3.9235   1.1950 -1.254259 1.635600 
1 1 1   20   14   63 o   4.6050   0.7122   0.2457   0.0640   0.1986   0.0889   0.2965   0.0923   4.0955   1.0725   5.1145   0.9373 -1.019005 1.424302 
1 1 1   20   14   64 o   4.3441   0.6898   0.2182   0.0586   0.1963   0.0834   0.2395   0.0822   4.0973   1.0207   4.5910   0.9282 -0.4936957 1.379650 
1 1 1   20   14   65 o   2.5277   0.7161   0.0467   0.0557   0.0257   0.0799   0.0667   0.0778   2.3666   0.9948   2.6889   1.0304 -0.3223269 1.432277 
1 1 1   20   14   66 o   3.1796   0.7105   0.1155   0.0508   0.1020   0.0745   0.1273   0.0695   3.0326   1.0293   3.3267   0.9797 -0.2941282 1.420975 
1 1 1   20   14   67 o   2.7756   0.6498   0.0798   0.0456   0.0279   0.0669   0.1250   0.0624   2.2420   0.9240   3.3092   0.9139 -1.067232 1.299581 
1 1 1   20   14   68 o   1.9139   0.5924  -0.0029   0.0427  -0.0028   0.0654  -0.0030   0.0564   1.9803   0.8670   1.8476   0.8073 0.1326677 1.184709 
1 1 1   20   15    0 o   9.4319   3.7407   1.2235   1.4848   1.2235   1.4848   1.2235   1.4848   9.4319   5.2901   9.4319   5.2901 0.000000 0.000000 
1 1 1   20   15    1 o  146.763   1.0144  215.497   2.9586  214.852   3.9638  216.308   4.4456  146.522   1.3526  147.004   1.5121 -0.4818115 2.028777 
1 1 1   20   15    2 f   13.282   3.2202   1.5833   1.0437   1.1205   1.4512   2.0793   1.5023   12.075   4.4950   14.490   4.6124 -2.414998 6.440468 
1 1 1   20   15    3 o   40.762   1.4051   16.616   1.1442   15.574   1.5854   17.748   1.6529   39.431   2.0104   42.094   1.9634 -2.663212 2.810111 
1 1 1   20   15    4 o  107.026   0.8973  114.616   1.9207  113.553   2.7027  115.701   2.7301  106.525   1.2686  107.527   1.2695 -1.002785 1.794684 
1 1 1   20   15    5 o  113.662   0.8972  129.282   2.0395  129.638   2.8823  128.924   2.8863  113.820   1.2662  113.506   1.2714 0.3139877 1.794341 
1 1 1   20   15    6 o   79.707   0.9603   63.613   1.5287   62.991   2.2157   64.177   2.1117   79.333   1.3965   80.080   1.3185 -0.7469330 1.920566 
1 1 1   20   15    7 o  143.445   0.9417  205.921   2.7015  205.222   3.8117  206.627   3.8293  143.200   1.3309  143.689   1.3325 -0.4892273 1.883303 
1 1 1   20   15    8 o   35.182   1.5280   12.372   1.0735   11.449   1.4799   13.396   1.5595   33.801   2.1891   36.564   2.1325 -2.763348 3.056089 
1 1 1   20   15    9 o   38.982   1.4042   15.189   1.0932   14.120   1.5094   16.368   1.5854   37.543   2.0102   40.422   1.9611 -2.879173 2.808378 
1 1 1   20   15   10 o   60.612   1.0535   36.527   1.2703   34.526   1.6943   39.096   1.9197   58.731   1.4424   62.493   1.5359 -3.762245 2.107030 
1 1 1   20   15   11 o   91.594   0.8609   83.936   1.5767   83.121   2.2040   84.790   2.2566   91.139   1.2092   92.049   1.2258 -0.9099197 1.721796 
1 1 1   20   15   12 o   74.262   0.9370   55.083   1.3902   57.723   2.0241   52.726   1.9127   75.942   1.3327   72.582   1.3176 3.360779 1.874078 
1 1 1   20   15   13 o   40.511   1.3067   16.451   1.0580   15.906   1.5056   16.983   1.4871   39.846   1.8893   41.176   1.8057 -1.329884 2.613470 
1 1 1   20   15   14 o   49.352   1.0763   24.390   1.0615   24.463   1.4731   24.310   1.5309   49.431   1.4901   49.274   1.5534 0.1573486 2.152535 
1 1 1   20   15   15 o   76.479   0.8499   58.536   1.2998   59.804   1.8440   57.285   1.8326   77.302   1.1927   75.655   1.2112 1.646477 1.699830 
1 1 1   20   15   16 o   81.368   0.9313   66.273   1.5114   66.256   2.0627   66.293   2.2210   81.360   1.2676   81.376   1.3646 -0.1649475E-01 1.862550 
1 1 1   20   15   17 o   61.486   0.9703   37.800   1.1920   40.269   1.7170   35.503   1.6561   63.423   1.3536   59.549   1.3906 3.873688 1.940601 
1 1 1   20   15   18 o   64.620   1.0265   41.348   1.3098   44.636   2.0507   39.083   1.7022   66.760   1.5359   62.479   1.3622 4.280384 2.052969 
1 1 1   20   15   19 o   79.729   0.9537   63.655   1.5196   63.351   2.1872   63.938   2.1129   79.543   1.3749   79.915   1.3220 -0.3712540 1.907324 
1 1 1   20   15   20 o  131.869   1.0290  174.063   2.7124  171.488   3.7655  176.840   3.9103  130.858   1.4388  132.880   1.4714 -2.021866 2.057909 
1 1 1   20   15   21 o   24.466   2.0029   6.0001   0.9778   5.4761   1.3420   6.5933   1.4278   23.329   2.8762   25.603   2.7883 -2.274151 4.005876 
1 1 1   20   15   22 o   59.967   1.0077   36.026   1.2083   36.441   1.6961   35.599   1.7217   60.318   1.4059   59.615   1.4440 0.7033730 2.015411 
1 1 1   20   15   23 o   94.806   0.8937   89.981   1.6944   88.081   2.3749   91.950   2.4181   93.787   1.2661   95.825   1.2617 -2.038300 1.787455 
1 1 1   20   15   24 o   50.758   1.0380   25.796   1.0530   25.315   1.4577   26.321   1.5227   50.265   1.4500   51.252   1.4855 -0.9869423 2.075917 
1 1 1   20   15   25 o   48.110   0.9876   23.191   0.9503   23.026   1.3414   23.357   1.3464   47.939   1.3991   48.282   1.3944 -0.3432999 1.975282 
1 1 1   20   15   26 o   11.432   2.7627   1.2179   0.7595   1.3269   1.1078   1.1213   1.0432   11.793   3.9681   11.072   3.8452 0.7204685 5.525461 
1 1 1   20   15   27 o   31.002   1.1602   9.6375   0.7191   9.5242   1.0022   9.7578   1.0325   30.815   1.6262   31.189   1.6552 -0.3740349 2.320412 
1 1 1   20   15   28 o   13.809   2.2363   1.9319   0.6469   0.9655   0.8840   3.0460   0.9493   10.245   3.5414   17.374   2.7318 -7.129616 4.472613 
1 1 1   20   15   29 o   41.288   0.8779   17.079   0.7232   17.040   0.9885   17.125   1.0609   41.240   1.1985   41.337   1.2832 -0.9664536E-01 1.755879 
1 1 1   20   15   30 o   31.573   1.0278   10.008   0.6480   10.147   0.8948   9.8547   0.9396   31.807   1.4065   31.339   1.4992 0.4683380 2.055670 
1 1 1   20   15   31 o   45.383   0.7748   20.618   0.7000   20.438   0.9435   20.838   1.0440   45.167   1.0444   45.600   1.1448 -0.4323235 1.549629 
1 1 1   20   15   32 o   69.274   0.6266   48.051   0.8673   47.952   1.1986   48.159   1.2564   69.202   0.8660   69.346   0.9059 -0.1443024 1.253276 
1 1 1   20   15   33 o   54.509   0.6425   29.689   0.6993   28.569   0.9562   30.977   1.0252   53.407   0.8952   55.610   0.9218 -2.202652 1.284935 
1 1 1   20   15   34 f   34.378   0.7996   11.870   0.5483   12.119   0.7535   11.590   0.7994   34.765   1.0837   33.990   1.1759 0.7749863 1.599147 
1 1 1   20   15   35 o   15.321   1.5326   2.3410   0.4659   2.0119   0.6191   2.7710   0.7076   14.094   2.1961   16.547   2.1383 -2.452146 3.065182 
1 1 1   20   15   36 o   39.222   0.6642   15.418   0.5192   15.360   0.7045   15.487   0.7679   39.145   0.8999   39.299   0.9771 -0.1536484 1.328337 
1 1 1   20   15   37 o   23.544   0.9503   5.6631   0.4382   6.1116   0.5790   5.0620   0.6703   24.668   1.1736   22.419   1.4949 2.248417 1.900544 
1 1 1   20   15   38 o   27.739   0.7408   7.7139   0.4077   7.6327   0.5422   7.8196   0.6186   27.578   0.9831   27.900   1.1086 -0.3219261 1.481698 
1 1 1   20   15   39 o   10.247   1.7580   1.1084   0.3542   1.0229   0.4664   1.2250   0.5445   9.7950   2.3969   10.700   2.5723 -0.9047804 3.515978 
1 1 1   20   15   40 o   19.044   0.9179   3.6417   0.3483   3.4805   0.4687   3.8405   0.5205   18.580   1.2613   19.508   1.3340 -0.9278660 1.835854 
1 1 1   20   15   41 o   33.902   0.5443   11.558   0.3677   11.855   0.5031   11.217   0.5389   34.376   0.7317   33.427   0.8061 0.9490242 1.088661 
1 1 1   20   15   42 o   21.061   0.7161   4.4269   0.2963   4.2601   0.3816   4.6806   0.4704   20.578   0.9272   21.544   1.0917 -0.9666061 1.432300 
1 1 1   20   15   43 o   8.5318   1.5781   0.8047   0.2684   0.8837   0.3347   0.6625   0.4489   9.1076   1.8999   7.9560   2.5203 1.151638 3.156185 
1 1 1   20   15   44 o   6.5553   1.5313   0.4295   0.2538   0.6319   0.3179   0.0737   0.4215   7.6672   2.0379   5.4434   2.2862 2.223830 3.062634 
1 1 1   20   15   45 o   19.014   0.6234   3.6216   0.2322   3.5276   0.2980   3.7670   0.3707   18.717   0.7960   19.311   0.9597 -0.5943909 1.246861 
1 1 1   20   15   46 o   6.7510   1.3271   0.4783   0.2152   0.8079   0.2909   0.0801   0.3198   8.6785   1.7375   4.8235   2.0065 3.854991 2.654219 
1 1 1   20   15   47 o   13.071   0.7639   1.7223   0.1973   1.6424   0.2571   1.8367   0.3076   12.720   1.0105   13.422   1.1459 -0.7024765 1.527806 
1 1 1   20   15   48 o   17.155   0.5495   2.9939   0.1847   3.0808   0.2403   2.8686   0.2886   17.480   0.6874   16.829   0.8576 0.6511631 1.099085 
1 1 1   20   15   49 o   10.538   0.8939   1.1147   0.1855   0.9685   0.2384   1.3391   0.2954   9.6951   1.2297   11.381   1.2977 -1.685961 1.787785 
1 1 1   20   15   50 o   4.0072   1.2122   0.0203   0.1735   0.0646   0.2390  -0.0290   0.2522   4.1462   1.7303   3.8682   1.6982 0.2779055 2.424427 
1 1 1   20   15   51 o   6.1735   1.4442   0.4241   0.2066   0.4665   0.3099   0.3903   0.2771   6.4060   2.0987   5.9410   1.9846 0.4649987 2.888501 
1 1 1   20   15   52 o   10.891   0.6768   1.2199   0.1462   1.0169   0.2000   1.4525   0.2141   9.9036   1.0100   11.879   0.9012 -1.975500 1.353583 
1 1 1   20   15   53 o   5.8377   1.1556   0.3890   0.1416   0.3114   0.1940   0.4774   0.2071   5.2407   1.6566   6.4347   1.6115 -1.194046 2.311103 
1 1 1   20   15   54 o   3.8463   1.1038   0.1016   0.1330   0.1292   0.1831   0.0707   0.1935   3.9695   1.5665   3.7231   1.5554 0.2464175 2.207533 
1 1 1   20   15   55 o   4.2848   1.1027   0.1923   0.1245   0.2388   0.1667   0.1338   0.1871   4.5926   1.5395   3.9770   1.5791 0.6156371 2.205356 
1 1 1   20   15   56 o   15.108   0.2660   2.1729   0.0742   1.9827   0.0877   2.6524   0.1393   14.034   0.3126   16.183   0.4304 -2.149726 0.5319662 
1 1 1   20   15   57 o   4.0015   1.0349   0.1627   0.1136   0.2664   0.1635   0.0659   0.1580   4.6692   1.5246   3.3338   1.3999 1.335410 2.069782 
1 1 1   20   15   58 o   3.2476   0.9644   0.0722   0.1056   0.0813   0.1573   0.0647   0.1425   3.3371   1.3988   3.1581   1.3280 0.1790097 1.928744 
1 1 1   20   15   59 o   9.5085   0.4975   0.9610   0.0943   0.8632   0.1325   1.0613   0.1341   8.9910   0.7369   10.026   0.6687 -1.034914 0.9950867 
1 1 1   20   15   60 o   3.4903   0.8870   0.1208   0.0861   0.2298   0.1251   0.0227   0.1187   4.2690   1.3266   2.7115   1.1778 1.557503 1.774005 
1 1 1   20   15   61 o   4.5829   0.8091   0.2513   0.0741   0.2223   0.1018   0.2840   0.1081   4.2875   1.1592   4.8784   1.1291 -0.5908418 1.618179 
1 1 1   20   15   62 o   4.3795   0.7338   0.2275   0.0648   0.2964   0.0913   0.1574   0.0920   5.1206   0.9251   3.6384   1.1393 1.482264 1.467574 
1 1 1   20   15   63 o   7.8912   0.2910   0.6032   0.0442   0.5254   0.0542   0.7573   0.0762   7.1848   0.3770   8.5976   0.4433 -1.412797 0.5819330 
1 1 1   20   15   64 o   2.4360   0.6991   0.0393   0.0534   0.0244   0.0747   0.0550   0.0764   2.2998   0.9638   2.5721   1.0129 -0.2722311 1.398189 
1 1 1   20   15   65 o   2.3541   0.6673   0.0310   0.0507  -0.0164   0.0738   0.0733   0.0698   2.0057   0.8964   2.7024   0.9888 -0.6967592 1.334640 
1 1 1   20   15   66 o   2.1204   0.6283   0.0114   0.0460   0.0461   0.0670  -0.0196   0.0633   2.4075   0.9485   1.8333   0.8243 0.5741105 1.256621 
1 1 1   20   15   67 f   3.7101   0.5185   0.1513   0.0371   0.1476   0.0536   0.1547   0.0513   3.6550   0.7583   3.7653   0.7074 -0.1103196 1.037029 
1 1 1   20   16    0 o   12.036   3.7966   2.1053   1.3624   2.1053   1.3624   2.1053   1.3624   12.036   5.3692   12.036   5.3692 0.000000 0.000000 
1 1 1   20   16    1 o   76.063   0.9741   57.859   1.4713   57.498   1.9637   58.321   2.2215   75.797   1.2954   76.329   1.4552 -0.5321579 1.948252 
1 1 1   20   16    2 o   72.998   0.9953   53.367   1.4371   53.534   1.8984   53.142   2.1996   73.137   1.2978   72.858   1.5095 0.2783279 1.990689 
1 1 1   20   16    3 o   44.883   1.2119   20.216   1.0856   21.213   1.5142   19.161   1.5574   46.027   1.6449   43.739   1.7803 2.287704 2.423843 
1 1 1   20   16    4 o   47.003   1.1683   22.130   1.0979   22.498   1.5423   21.751   1.5633   47.401   1.6269   46.606   1.6772 0.7951851 2.336618 
1 1 1   20   16    5 o   51.228   1.0942   26.270   1.1210   25.958   1.5735   26.592   1.5975   50.918   1.5451   51.537   1.5498 -0.6183853 2.188425 
1 1 1   20   16    6 o   12.140   3.0591   1.2683   0.9390   1.1286   1.3162   1.4131   1.3400   11.764   4.2955   12.516   4.3569 -0.7521563 6.118298 
1 1 1   20   16    7 o   50.124   1.0828   25.175   1.0846   25.899   1.5192   24.422   1.5489   50.861   1.4935   49.386   1.5681 1.474945 2.165550 
1 1 1   20   16    8 o   16.831   2.8561   2.9839   0.9501   3.2106   1.3095   2.7320   1.3805   17.508   3.8444   16.155   4.2249 1.352829 5.712167 
1 1 1   20   16    9 o   56.226   1.0418   31.594   1.1650   31.126   1.5621   32.182   1.7489   55.760   1.4007   56.692   1.5425 -0.9319420 2.083561 
1 1 1   20   16   10 o   25.215   1.8972   6.3854   0.9565   6.4432   1.3395   6.3252   1.3662   25.333   2.6438   25.097   2.7218 0.2360039 3.794467 
1 1 1   20   16   11 o   66.721   0.9563   44.580   1.2753   42.642   1.8007   46.530   1.8064   65.265   1.3795   68.178   1.3248 -2.913361 1.912610 
1 1 1   20   16   12 o   29.910   1.6368   8.9749   0.9791   8.9260   1.3822   9.0241   1.3872   29.828   2.3169   29.992   2.3127 -0.1635952 3.273631 
1 1 1   20   16   13 o  104.250   0.9877  108.226   2.0340  112.458   3.1585  105.228   2.6588  105.973   1.4902  102.527   1.2966 3.446251 1.975351 
1 1 1   20   16   14 o   29.244   1.7266   8.6362   1.0037   9.3098   1.3841   7.8891   1.4576   30.462   2.2719   28.027   2.6004 2.434860 3.453104 
1 1 1   20   16   15 o  124.814   0.9605  155.971   2.3976  154.316   3.3806  157.645   3.4010  124.148   1.3615  125.480   1.3552 -1.332520 1.921006 
1 1 1   20   16   16 o   71.686   0.9519   51.440   1.3645   50.760   1.9082   52.150   1.9519   71.202   1.3400   72.169   1.3523 -0.9672546 1.903763 
1 1 1   20   16   17 o   44.015   1.2247   19.584   1.0673   22.361   1.4924   16.678   1.5271   47.244   1.5794   40.786   1.8721 6.457840 2.449349 
1 1 1   20   16   18 o   83.050   0.8813   68.997   1.4563   68.496   1.9592   69.615   2.1771   82.718   1.1843   83.381   1.3055 -0.6632843 1.762649 
1 1 1   20   16   19 o   42.057   1.1944   17.843   0.9978   19.104   1.3669   16.405   1.4599   43.665   1.5652   40.450   1.8046 3.215260 2.388806 
1 1 1   20   16   20 f   37.800   1.1339   14.303   0.8561   14.004   1.1768   14.639   1.2479   37.382   1.5740   38.217   1.6326 -0.8348351 2.267789 
1 1 1   20   16   21 o   91.877   0.7680   84.496   1.4110   84.098   1.9731   84.914   2.0185   91.656   1.0764   92.098   1.0958 -0.4420471 1.536049 
1 1 1   20   16   22 o   18.402   2.0215   3.4059   0.7431   3.2583   1.0208   3.5723   1.0838   17.980   2.8387   18.824   2.8787 -0.8444462 4.042914 
1 1 1   20   16   23 o   41.084   1.0606   16.932   0.8708   17.384   1.2191   16.461   1.2442   41.647   1.4637   40.522   1.5352 1.125202 2.121150 
1 1 1   20   16   24 o   42.780   0.9900   18.333   0.8467   18.074   1.1764   18.610   1.2194   42.468   1.3851   43.092   1.4149 -0.6234818 1.980017 
1 1 1   20   16   25 o   62.607   0.7747   39.249   0.9700   39.851   1.3765   38.656   1.3671   63.083   1.0910   62.130   1.1002 0.9539337 1.549453 
1 1 1   20   16   26 o   19.860   1.7390   3.9931   0.6845   4.1309   0.9181   3.8207   1.0270   20.259   2.2659   19.461   2.6387 0.7978210 3.478058 
1 1 1   20   16   27 o   64.971   0.7948   42.303   1.0294   42.090   1.5170   42.485   1.4015   64.815   1.1702   65.128   1.0760 -0.3128204 1.589695 
1 1 1   20   16   28 o   54.977   0.7825   30.283   0.8603   30.521   1.2165   30.044   1.2169   55.194   1.1020   54.760   1.1111 0.4343109 1.564950 
1 1 1   20   16   29 o   70.247   0.7243   49.356   1.0150   48.409   1.3809   50.469   1.4970   69.519   0.9932   70.975   1.0546 -1.455765 1.448642 
1 1 1   20   16   30 o   9.0678   2.3187   0.6957   0.5470   0.8844   0.7368   0.4640   0.8163   9.6157   3.2362   8.5199   3.3216 1.095807 4.637450 
1 1 1   20   16   31 o   79.173   0.6241   62.753   0.9871   62.231   1.3599   63.334   1.4349   78.828   0.8626   79.518   0.9023 -0.6896667 1.248269 
1 1 1   20   16   32 o   53.223   0.6384   28.366   0.6784   28.139   0.9305   28.622   0.9911   53.000   0.8778   53.447   0.9272 -0.4474258 1.276800 
1 1 1   20   16   33 o   14.815   1.6854   2.2758   0.4827   2.4026   0.6515   2.1215   0.7186   15.410   2.1139   14.220   2.6255 1.189877 3.370740 
1 1 1   20   16   34 o   39.425   0.7018   15.585   0.5533   15.143   0.7774   16.038   0.7875   38.857   1.0004   39.992   0.9846 -1.134521 1.403628 
1 1 1   20   16   35 o   16.853   1.2756   2.8778   0.4273   2.9576   0.5782   2.7819   0.6343   17.121   1.6885   16.584   1.9125 0.5369987 2.551198 
1 1 1   20   16   36 f   25.288   0.8268   6.3499   0.4154   5.7745   0.5502   7.1127   0.6335   23.974   1.1476   26.602   1.1907 -2.628460 1.653695 
1 1 1   20   16   37 o   24.936   0.8108   6.2960   0.4003   6.6044   0.5375   5.9121   0.5997   25.638   1.0483   24.234   1.2373 1.403669 1.621659 
1 1 1   20   16   38 o   26.768   0.7169   7.2608   0.3791   7.6424   0.5064   6.7745   0.5717   27.587   0.9178   25.950   1.1015 1.637342 1.433761 
1 1 1   20   16   39 o   16.238   1.2355   2.7176   0.3898   2.5168   0.6166   2.8513   0.5031   15.695   1.9642   16.780   1.4992 -1.084901 2.470946 
1 1 1   20   16   40 o   15.333   1.0050   2.3797   0.3046   2.3646   0.4006   2.4005   0.4688   15.290   1.3101   15.375   1.5244 -0.8511925E-01 2.009995 
1 1 1   20   16   41 o   42.025   0.4642   17.725   0.3889   17.794   0.5293   17.644   0.5732   42.119   0.6283   41.930   0.6835 0.1892586 0.9284285 
1 1 1   20   16   42 f   43.388   0.4791   18.613   0.3925   18.058   0.4781   19.761   0.6875   42.437   0.5633   44.338   0.7752 -1.901691 0.9582514 
1 1 1   20   16   43 o   33.689   0.4424   11.429   0.2932   11.594   0.3832   11.196   0.4554   33.996   0.5636   33.383   0.6821 0.6131096 0.8848552 
1 1 1   20   16   44 o   15.601   0.7755   2.4897   0.2306   2.5391   0.2874   2.4004   0.3863   15.856   0.9062   15.347   1.2587 0.5092707 1.550950 
1 1 1   20   16   45 o   29.466   0.4106   8.6731   0.2391   8.4122   0.3127   9.0404   0.3710   28.945   0.5402   29.988   0.6186 -1.042503 0.8212909 
1 1 1   20   16   46 f   27.953   0.4440   7.8874   0.2392   7.9578   0.3014   7.7676   0.3933   28.146   0.5354   27.760   0.7083 0.3854218 0.8879005 
1 1 1   20   16   47 o   6.6573   1.2698   0.5033   0.1795   0.6349   0.2335   0.3136   0.2804   7.6660   1.5773   5.6487   1.9905 2.017324 2.539664 
1 1 1   20   16   48 o   6.0320   1.3455   0.3887   0.1774   0.3790   0.2238   0.4052   0.2909   5.9061   1.7625   6.1580   2.0334 -0.2519202 2.690944 
1 1 1   20   16   49 o   8.0820   1.0169   0.7091   0.1561   0.7448   0.2017   0.6559   0.2463   8.4705   1.1909   7.6934   1.6486 0.7771592 2.033731 
1 1 1   20   16   50 o   8.8152   0.8394   0.8250   0.1432   0.8715   0.1846   0.7546   0.2271   9.1868   1.0046   8.4436   1.3449 0.7432108 1.678711 
1 1 1   20   16   51 o   9.5832   0.7563   0.9562   0.1443   0.9350   0.1945   0.9822   0.2153   9.4811   1.0259   9.6853   1.1115 -0.2041731 1.512596 
1 1 1   20   16   52 f   7.4862   1.0536   0.6294   0.1545   0.5030   0.2163   0.7611   0.2207   6.5742   1.6471   8.3981   1.3141 -1.823850 2.107102 
1 1 1   20   16   53 o   10.610   0.6234   1.1669   0.1285   1.1967   0.2088   1.1487   0.1631   10.669   0.9784   10.550   0.7727 0.1185703 1.246726 
1 1 1   20   16   54 o   3.8138   1.0567   0.1261   0.1168   0.1231   0.1576   0.1298   0.1740   3.7498   1.4600   3.8778   1.5281 -0.1280074 2.113445 
1 1 1   20   16   55 o   13.689   0.3289   1.9089   0.0889   1.8630   0.1361   1.9431   0.1175   13.527   0.5029   13.851   0.4240 -0.3235970 0.6578124 
1 1 1   20   16   56 o   9.1520   0.4803   0.8427   0.0863   0.7248   0.1098   1.0333   0.1395   8.3542   0.6569   9.9499   0.7010 -1.595660 0.9606886 
1 1 1   20   16   57 o   5.7146   0.7058   0.3500   0.0765   0.2289   0.0985   0.5344   0.1215   4.4065   1.1156   7.0227   0.8648 -2.616223 1.411512 
1 1 1   20   16   58 o   6.5147   0.5577   0.3549   0.0242   0.3493   0.0245   0.5854   0.1564   5.8939   0.2081   7.1355   1.0959 -1.241586 1.115473 
1 1 1   20   16   59 o   4.7043   0.8724   0.2750   0.0841   0.2270   0.1219   0.3186   0.1162   4.2537   1.3069   5.1550   1.1560 -0.9012995 1.744836 
1 1 1   20   16   60 o   4.7154   0.7595   0.2596   0.0735   0.1642   0.1018   0.3637   0.1063   3.7002   1.2026   5.7307   0.9279 -2.030430 1.518930 
1 1 1   20   16   61 o   5.3174   0.6421   0.3152   0.0663   0.2692   0.0922   0.3643   0.0953   4.8385   0.9865   5.7963   0.8223 -0.9577742 1.284294 
1 1 1   20   16   62 f   6.1554   0.4687   0.4011   0.0571   0.3329   0.0800   0.4718   0.0814   5.5943   0.7149   6.7165   0.6063 -1.122281 0.9373559 
1 1 1   20   16   63 o   4.6678   0.5777   0.2405   0.0518   0.1836   0.0723   0.3008   0.0744   4.0108   0.9202   5.3248   0.6987 -1.313937 1.155344 
1 1 1   20   16   64 o   4.0220   0.6091   0.1817   0.0476   0.2026   0.0686   0.1625   0.0660   4.2616   0.8348   3.7824   0.8871 0.4791801 1.218160 
1 1 1   20   16   65 o   4.3675   0.4945   0.2073   0.0414   0.1710   0.0596   0.2413   0.0577   3.9295   0.7862   4.8054   0.6000 -0.8759346 0.9889968 
1 1 1   20   16   66 o   2.8044   0.5832   0.0816   0.0383   0.0319   0.0528   0.1366   0.0555   2.1152   0.8393   3.4935   0.8099 -1.378301 1.166315 
1 1 1   20   17    0 o   95.229   0.9038   90.780   2.4334   90.780   2.4334   90.780   2.4334   95.229   1.2782   95.229   1.2782 0.000000 0.000000 
1 1 1   20   17    1 o  100.033   0.9023  100.186   1.8004  100.488   2.4610   99.839   2.6409  100.199   1.2281   99.867   1.3222 0.3315811 1.804539 
1 1 1   20   17    2 o   94.271   0.8942   88.840   1.6797   87.666   2.2728   90.252   2.4934   93.589   1.2143   94.952   1.3130 -1.363281 1.788406 
1 1 1   20   17    3 o  162.482   1.0120  264.328   3.2885  263.524   4.6423  265.138   4.6590  162.234   1.4308  162.730   1.4315 -0.4957123 2.023936 
1 1 1   20   17    4 o   73.432   0.9027   53.975   1.3256   54.693   1.8783   53.263   1.8711   73.919   1.2705   72.945   1.2825 0.9736023 1.805314 
1 1 1   20   17    5 o   48.535   1.1651   23.555   1.1289   24.239   1.6554   22.960   1.5434   49.191   1.6827   47.879   1.6118 1.311806 2.330110 
1 1 1   20   17    6 o   50.550   1.0708   25.574   1.0818   24.211   1.5111   27.007   1.5494   49.168   1.5367   51.933   1.4917 -2.764236 2.141672 
1 1 1   20   17    7 o   17.048   2.8181   3.0517   0.9445   3.0188   1.3263   3.0856   1.3455   16.955   3.9760   17.141   3.9949 -0.1868038 5.636279 
1 1 1   20   17    8 o   50.809   1.0902   25.865   1.1070   26.141   1.5407   25.571   1.5917   51.090   1.5078   50.528   1.5751 0.5628128 2.180470 
1 1 1   20   17    9 o  123.408   0.9140  152.444   2.2551  153.142   3.2369  151.785   3.1435  123.681   1.3086  123.135   1.2764 0.5458374 1.828033 
1 1 1   20   17   10 o   71.900   0.9614   51.759   1.3824   51.880   1.9676   51.641   1.9426   71.983   1.3667   71.817   1.3524 0.1651764 1.922779 
1 1 1   20   17   11 o   90.344   0.9439   81.658   1.7024   80.705   2.3318   82.746   2.4913   89.783   1.2986   90.905   1.3703 -1.121925 1.887852 
1 1 1   20   17   12 o   16.315   2.9865   2.7478   0.9780   2.3821   1.2936   3.2356   1.4942   15.104   4.1546   17.525   4.2914 -2.421335 5.972956 
1 1 1   20   17   13 o   24.718   2.0525   6.1266   1.0097   5.3208   1.3868   7.0355   1.4729   22.989   3.0163   26.448   2.7845 -3.459227 4.105056 
1 1 1   20   17   14 o   68.411   1.0362   46.377   1.3842   44.667   1.7605   49.144   2.2400   66.788   1.3179   70.033   1.5993 -3.244751 2.072345 
1 1 1   20   17   15 o   95.513   0.9010   91.391   1.7202   93.047   2.4076   89.664   2.4585   96.400   1.2488   94.626   1.2991 1.773911 1.801939 
1 1 1   20   17   16 o   35.435   1.2767   12.544   0.9010   12.103   1.2111   13.089   1.3482   34.745   1.7429   36.126   1.8661 -1.380573 2.553365 
1 1 1   20   17   17 o   63.465   0.8300   40.339   1.0527   40.630   1.4643   40.028   1.5146   63.704   1.1493   63.227   1.1977 0.4765320 1.659961 
1 1 1   20   17   18 o   83.524   0.8123   69.612   1.3512   72.325   2.0212   67.420   1.8168   84.987   1.1891   82.062   1.1070 2.925171 1.624612 
1 1 1   20   17   19 o   71.795   0.7466   51.603   1.0716   51.569   1.4942   51.638   1.5377   71.772   1.0410   71.818   1.0705 -0.4573059E-01 1.493188 
1 1 1   20   17   20 o   72.679   0.7293   52.884   1.0598   54.815   1.5053   50.986   1.4923   73.996   1.0172   71.363   1.0455 2.633720 1.458692 
1 1 1   20   17   21 o   58.342   0.7748   34.096   0.9032   34.375   1.2533   33.795   1.3028   58.592   1.0695   58.092   1.1213 0.5000763 1.549595 
1 1 1   20   17   22 o   46.535   0.8584   21.650   0.7966   21.156   1.0811   22.236   1.1783   45.958   1.1762   47.112   1.2505 -1.154118 1.716745 
1 1 1   20   17   23 o   74.900   0.8451   56.190   1.2648   56.406   1.8304   55.993   1.7497   75.035   1.2197   74.765   1.1701 0.2701111 1.690229 
1 1 1   20   17   24 o   70.719   0.6937   50.052   0.9807   49.300   1.3622   50.861   1.4131   70.169   0.9706   71.269   0.9914 -1.100006 1.387423 
1 1 1   20   17   25 o   24.932   1.2756   6.2059   0.6339   5.7275   0.8557   6.7880   0.9438   23.875   1.7920   25.990   1.8158 -2.114880 2.551150 
1 1 1   20   17   26 o   36.246   0.9533   13.174   0.6910   12.992   0.9686   13.362   0.9860   35.992   1.3456   36.500   1.3508 -0.5075417 1.906615 
1 1 1   20   17   27 o   33.763   1.0286   11.404   0.6934   12.209   1.0144   10.697   0.9500   34.878   1.4542   32.647   1.4550 2.230347 2.057109 
1 1 1   20   17   28 o   32.099   0.9769   10.351   0.6262   10.588   0.8687   10.095   0.9035   32.486   1.3371   31.713   1.4245 0.7727604 1.953727 
1 1 1   20   17   29 f   17.565   1.6499   3.1912   0.5628   3.4957   0.7369   2.7650   0.8719   18.621   1.9787   16.509   2.6408 2.111946 3.299830 
1 1 1   20   17   30 o   94.200   0.7091   88.864   1.3292   88.130   1.7885   89.769   1.9865   93.776   0.9536   94.623   1.0497 -0.8464966 1.418167 
1 1 1   20   17   31 o   19.927   1.4397   4.0476   0.5669   4.7438   0.7999   3.3452   0.8035   21.682   1.8447   18.171   2.2108 3.510273 2.879314 
1 1 1   20   17   32 o   26.572   1.0191   7.1464   0.5382   6.5652   0.7845   7.6630   0.7397   25.535   1.5361   27.610   1.3395 -2.075163 2.038123 
1 1 1   20   17   33 o   23.214   0.9803   5.4688   0.4509   5.9105   0.6143   4.9531   0.6638   24.251   1.2666   22.178   1.4965 2.072744 1.960600 
1 1 1   20   17   34 o   20.027   1.0445   4.0199   0.4171   3.7501   0.5645   4.3447   0.6192   19.292   1.4630   20.762   1.4912 -1.470049 2.089014 
1 1 1   20   17   35 o   19.025   1.0586   3.6308   0.4010   3.4207   0.5370   3.8955   0.6028   18.411   1.4583   19.638   1.5349 -1.226578 2.117232 
1 1 1   20   17   36 o   20.839   0.9120   4.3833   0.3777   4.4278   0.5079   4.3283   0.5649   20.967   1.2111   20.710   1.3638 0.2568474 1.823912 
1 1 1   20   17   37 o   32.904   0.5917   10.870   0.3863   10.881   0.5151   10.856   0.5840   32.932   0.7821   32.877   0.8882 0.5414581E-01 1.183408 
1 1 1   20   17   38 o   16.992   1.1518   2.8622   0.3864   3.4822   0.6059   2.4370   0.5017   18.503   1.6373   15.482   1.6204 3.021425 2.303564 
1 1 1   20   17   39 o   17.226   0.8769   3.0363   0.2973   3.2479   0.3961   2.7633   0.4500   17.941   1.1040   16.510   1.3627 1.431084 1.753782 
1 1 1   20   17   40 o   12.495   1.1411   1.6261   0.2780   1.7738   0.3660   1.4249   0.4272   13.213   1.3851   11.777   1.8138 1.436586 2.282178 
1 1 1   20   17   41 o   13.744   1.0399   1.9716   0.2676   2.0643   0.3301   1.7941   0.4567   14.278   1.1561   13.209   1.7289 1.068796 2.079808 
1 1 1   20   17   42 o   12.646   0.9405   1.6302   0.2342   1.6267   0.3055   1.6352   0.3647   12.651   1.2072   12.640   1.4425 0.1059246E-01 1.881011 
1 1 1   20   17   43 o   16.975   0.6556   2.8854   0.2183   2.7730   0.2802   3.0593   0.3484   16.574   0.8452   17.376   1.0025 -0.8014622 1.311271 
1 1 1   20   17   44 o   6.0228   1.4255   0.3212   0.2107   0.1375   0.2764   0.5762   0.3256   4.7832   1.9125   7.2623   2.1144 -2.479125 2.851045 
1 1 1   20   17   45 o   13.405   0.7547   1.8307   0.1940   1.8269   0.2423   1.8375   0.3239   13.422   0.9026   13.388   1.2097 0.3476620E-01 1.509345 
1 1 1   20   17   46 o   3.7701   1.1902  -0.0775   0.1820  -0.0248   0.2338  -0.1588   0.2901   3.7676   1.6447   3.7727   1.7207 -0.5117178E-02 2.380364 
1 1 1   20   17   47 o   15.295   0.5947   2.3830   0.1709   2.3925   0.2089   2.3637   0.2970   15.385   0.6788   15.205   0.9767 0.1795292 1.189409 
1 1 1   20   17   48 o   10.038   0.7668   1.0174   0.1503   0.9344   0.1897   1.1570   0.2461   9.5288   0.9956   10.547   1.1666 -1.018570 1.533656 
1 1 1   20   17   49 o   6.7805   1.0702   0.5241   0.1416   0.5923   0.1809   0.4162   0.2276   7.5123   1.2038   6.0487   1.7697 1.463587 2.140352 
1 1 1   20   17   50 o   5.1559   1.1158   0.2525   0.1328   0.1078   0.1689   0.4867   0.2148   3.8083   1.5039   6.5035   1.6487 -2.695198 2.231541 
1 1 1   20   17   51 o   4.0976   1.0817   0.1588   0.1203   0.1947   0.1612   0.1136   0.1808   4.3116   1.5103   3.8836   1.5491 0.4279945 2.163497 
1 1 1   20   17   52 o   4.0885   1.0841   0.1629   0.1202   0.1809   0.1619   0.1408   0.1795   4.1816   1.5084   3.9955   1.5576 0.1861215 2.168291 
1 1 1   20   17   53 o   14.646   0.3354   2.1709   0.0957   2.1538   0.1221   2.1982   0.1541   14.594   0.4184   14.698   0.5243 -0.1034079 0.6707721 
1 1 1   20   17   54 f   12.304   0.5314   1.5771   0.1307   1.5422   0.1817   1.6146   0.1882   12.166   0.7468   12.442   0.7562 -0.2761250 1.062802 
1 1 1   20   17   55 o   2.9676   0.8804   0.0308   0.0909   0.1085   0.1329  -0.0377   0.1247   3.4118   1.3380   2.5234   1.1446 0.8883753 1.760793 
1 1 1   20   17   56 o   6.5792   0.8147   0.5244   0.1000   0.4050   0.1545   0.6105   0.1311   5.6743   1.3738   7.4841   0.8760 -1.809769 1.629338 
1 1 1   20   17   57 o   2.4491   0.7859  -0.0456   0.0873  -0.1433   0.1332   0.0281   0.1157   2.1821   1.0486   2.7161   1.1709 -0.5340440 1.571809 
1 1 1   20   17   58 o   2.5328   0.8051  -0.0190   0.0856  -0.0414   0.1177   0.0062   0.1248   2.3888   1.0920   2.6768   1.1833 -0.2880192 1.610177 
1 1 1   20   17   59 o   4.2640   0.8487   0.2264   0.0771   0.2649   0.1024   0.1760   0.1172   4.7247   1.1027   3.8033   1.2905 0.9213645 1.697420 
1 1 1   20   17   60 o   6.0522   0.5795   0.4103   0.0652   0.2875   0.0932   0.5281   0.0913   5.0188   0.9634   7.0857   0.6443 -2.066892 1.159000 
1 1 1   20   17   61 o   5.0933   0.5996   0.2896   0.0583   0.2227   0.0827   0.3559   0.0823   4.4008   0.9658   5.7859   0.7110 -1.385049 1.199284 
1 1 1   20   17   62 o   3.9610   0.6947   0.1818   0.0560   0.1299   0.0781   0.2366   0.0803   3.3490   1.0496   4.5731   0.9103 -1.224131 1.389358 
1 1 1   20   17   63 o   2.2018   0.6722   0.0083   0.0538   0.0114   0.0805   0.0058   0.0723   2.2702   0.9777   2.1334   0.9229 0.1367147 1.344488 
1 1 1   20   17   64 o   3.2387   0.6605   0.1193   0.0452   0.1339   0.0655   0.1059   0.0626   3.4178   0.9322   3.0596   0.9360 0.3582633 1.321035 
1 1 1   20   17   65 o   2.9682   0.6385   0.0986   0.0421   0.0751   0.0601   0.1212   0.0590   2.6683   0.9232   3.2680   0.8822 -0.5996826 1.276975 
1 1 1   20   18    0 o   18.144   3.0135   3.8038   1.3423   3.8038   1.3423   3.8038   1.3423   18.144   4.2617   18.144   4.2617 0.000000 0.000000 
1 1 1   20   18    1 o   67.727   0.9352   45.920   1.2666   45.362   1.7770   46.496   1.8059   67.309   1.3200   68.145   1.3251 -0.8361893 1.870349 
1 1 1   20   18    2 o   95.509   0.9076   91.238   1.7327   87.493   2.4099   95.246   2.4932   93.481   1.2890   97.537   1.2781 -4.055153 1.815182 
1 1 1   20   18    3 o  165.172   1.1811  273.610   3.8780  275.585   5.2162  271.169   5.7985  165.858   1.5725  164.486   1.7626 1.372299 2.362108 
1 1 1   20   18    4 o   32.096   1.6275   10.377   1.0408   9.8092   1.5121   10.889   1.4347   31.252   2.4193   32.941   2.1777 -1.688204 3.255039 
1 1 1   20   18    5 o   14.645   2.9447   2.2165   0.9219   2.7843   1.2967   1.6362   1.3109   16.268   4.0067   13.022   4.3164 3.245982 5.889383 
1 1 1   20   18    6 o   47.442   1.3091   22.864   1.2240   24.939   1.6478   20.310   1.8282   49.887   1.6516   44.996   2.0315 4.890408 2.618178 
1 1 1   20   18    7 o   25.433   2.1800   6.6431   1.0856   7.4001   1.4530   5.6864   1.6334   27.128   2.6780   23.738   3.4406 3.390284 4.359972 
1 1 1   20   18    8 o   71.066   1.0714   50.663   1.4989   50.981   1.9573   50.211   2.3307   71.348   1.3717   70.784   1.6463 0.5640640 2.142884 
1 1 1   20   18    9 o   38.962   1.6080   15.331   1.2008   15.554   1.5036   14.938   1.9952   39.380   1.9091   38.545   2.5881 0.8358574 3.216052 
1 1 1   20   18   10 o   79.304   0.9661   63.023   1.5289   63.497   2.0974   62.485   2.2334   79.628   1.3170   78.981   1.4139 0.6461487 1.932228 
1 1 1   20   18   11 o   63.116   0.8979   39.922   1.1305   40.328   1.5481   39.458   1.6546   63.464   1.2197   62.769   1.3180 0.6950951 1.795771 
1 1 1   20   18   12 o   35.170   1.2884   12.537   0.8959   13.614   1.2149   11.255   1.3265   36.852   1.6484   33.489   1.9805 3.362633 2.576706 
1 1 1   20   18   13 o   49.240   1.0082   24.319   0.9915   24.924   1.3776   23.668   1.4282   49.880   1.3809   48.601   1.4693 1.279243 2.016402 
1 1 1   20   18   14 o   39.538   1.0947   15.666   0.8641   15.620   1.1858   15.718   1.2616   39.479   1.5018   39.596   1.5931 -0.1175842 2.189403 
1 1 1   20   18   15 o   93.342   0.7715   87.137   1.4385   85.383   1.9787   89.103   2.0951   92.349   1.0713   94.335   1.1105 -1.986015 1.542992 
1 1 1   20   18   16 o   75.394   0.7725   56.899   1.1635   56.588   1.6055   57.243   1.6886   75.180   1.0678   75.609   1.1166 -0.4292908 1.544995 
1 1 1   20   18   17 o   31.524   1.2190   9.9902   0.7646   10.182   1.0359   9.7612   1.1333   31.862   1.6257   31.186   1.8170 0.6762371 2.438075 
1 1 1   20   18   18 o   66.708   0.7608   44.587   1.0138   45.221   1.4065   43.902   1.4627   67.204   1.0465   66.212   1.1045 0.9916229 1.521546 
1 1 1   20   18   19 o   41.394   0.9582   17.149   0.7920   16.780   1.0849   17.570   1.1590   40.920   1.3256   41.868   1.3840 -0.9485397 1.916451 
1 1 1   20   18   20 o   33.816   1.0897   11.506   0.7327   11.852   0.9934   11.094   1.0852   34.381   1.4446   33.252   1.6318 1.128403 2.179390 
1 1 1   20   18   21 o   68.146   0.7347   46.466   1.0000   45.729   1.3752   47.294   1.4567   67.575   1.0175   68.717   1.0599 -1.141907 1.469301 
1 1 1   20   18   22 o   43.411   0.8745   18.808   0.7559   18.080   1.0149   19.714   1.1330   42.475   1.1946   44.346   1.2774 -1.870865 1.748973 
1 1 1   20   18   23 f   17.293   1.8281   3.0398   0.6262   3.1644   0.8403   2.8843   0.9390   17.708   2.3726   16.878   2.7818 0.8303204 3.656238 
1 1 1   20   18   24 o   35.761   0.9452   12.800   0.6733   12.526   0.9084   13.132   1.0030   35.343   1.2852   36.180   1.3862 -0.8365936 1.890302 
1 1 1   20   18   25 o   59.434   0.7381   35.398   0.8762   35.290   1.2726   35.496   1.2081   59.344   1.0722   59.523   1.0148 -0.1789284 1.476298 
1 1 1   20   18   26 o   57.011   0.6813   32.534   0.7755   32.095   1.0637   33.033   1.1331   56.603   0.9396   57.419   0.9867 -0.8160477 1.362503 
1 1 1   20   18   27 o   45.218   0.7367   20.481   0.6650   20.249   0.9104   20.746   0.9736   44.947   1.0128   45.490   1.0701 -0.5426178 1.473395 
1 1 1   20   18   28 o   28.588   0.9914   8.2282   0.5632   8.3534   0.7582   8.0741   0.8413   28.840   1.3145   28.337   1.4844 0.5030479 1.982791 
1 1 1   20   18   29 o   62.176   0.6637   38.738   0.8251   38.011   1.1518   39.504   1.1825   61.578   0.9352   62.775   0.9419 -1.196899 1.327306 
1 1 1   20   18   30 o   45.658   0.7146   20.921   0.6484   21.012   0.8705   20.808   0.9718   45.777   0.9508   45.539   1.0670 0.2386627 1.429214 
1 1 1   20   18   31 o   29.571   0.8797   8.7857   0.5195   8.7479   0.7147   8.8280   0.7563   29.508   1.2111   29.635   1.2761 -0.1271763 1.759331 
1 1 1   20   18   32 o   29.313   0.8558   8.5943   0.4892   8.4436   0.6235   8.8358   0.7892   28.996   1.0752   29.629   1.3318 -0.6321735 1.711642 
1 1 1   20   18   33 o   12.908   1.9182   1.7822   0.4789   1.8376   0.6621   1.7215   0.6935   13.149   2.6104   12.667   2.8114 0.4814539 3.836438 
1 1 1   20   18   34 o   21.409   1.1022   4.6391   0.4714   4.6609   0.6524   4.6153   0.6819   21.467   1.5196   21.350   1.5970 0.1178207 2.204428 
1 1 1   20   18   35 o   6.6914   1.9253   0.0845   0.4163   0.5267   0.6459  -0.2295   0.5444   7.9917   2.9942   5.3911   2.4212 2.600635 3.850626 
1 1 1   20   18   36 o   15.476   1.1047   2.4264   0.3389   2.3900   0.4489   2.4746   0.5168   15.356   1.4616   15.596   1.6568 -0.2397299 2.209377 
1 1 1   20   18   37 o   19.061   0.8563   3.6920   0.3224   3.8125   0.4279   3.5339   0.4903   19.440   1.1006   18.682   1.3121 0.7581024 1.712572 
1 1 1   20   18   38 o   15.240   0.9869   2.3518   0.2990   2.2921   0.3991   2.4282   0.4513   15.032   1.3275   15.449   1.4608 -0.4167624 1.973836 
1 1 1   20   18   39 o   22.943   0.6463   5.3367   0.2912   5.4881   0.3806   5.1232   0.4521   23.356   0.8149   22.531   1.0033 0.8249264 1.292558 
1 1 1   20   18   40 o   10.807   1.2083   1.1872   0.2566   1.1171   0.3292   1.2956   0.4094   10.431   1.5781   11.183   1.8302 -0.7523680 2.416642 
1 1 1   20   18   41 o   23.609   0.5592   5.6581   0.2580   5.8171   0.3338   5.4224   0.4065   24.045   0.6941   23.173   0.8770 0.8721771 1.118465 
1 1 1   20   18   42 o   4.8932   1.4352   0.0808   0.2286   0.0219   0.2995   0.1629   0.3538   4.4617   1.9025   5.3248   2.1494 -0.8631063 2.870441 
1 1 1   20   18   43 o   14.949   0.7476   2.3427   0.2147   2.5772   0.2771   1.9907   0.3394   15.956   0.8684   13.942   1.2173 2.013927 1.495290 
1 1 1   20   18   44 o   6.7902   1.3677   0.5206   0.1964   0.5978   0.2489   0.3932   0.3198   7.3941   1.7150   6.1862   2.1309 1.207909 2.735338 
1 1 1   20   18   45 o   28.904   0.3817   8.3598   0.2017   8.2915   0.2403   8.5230   0.3714   28.741   0.4180   29.067   0.6389 -0.3261280 0.7634997 
1 1 1   20   18   46 o   11.304   0.7734   1.2803   0.1677   1.1906   0.2065   1.4540   0.2873   10.780   0.9578   11.828   1.2145 -1.047743 1.546760 
1 1 1   20   18   47 o   11.299   0.7135   1.2874   0.1556   1.2069   0.1935   1.4347   0.2618   10.850   0.8917   11.748   1.1141 -0.8986034 1.427003 
1 1 1   20   18   48 o   9.1955   0.8672   0.9565   0.1432   1.1151   0.1830   0.7065   0.2298   10.412   0.8790   7.9792   1.4951 2.432691 1.734331 
1 1 1   20   18   49 o   6.2936   1.0303   0.4820   0.1320   0.6120   0.1672   0.2665   0.2153   7.6229   1.0967   4.9642   1.7445 2.658630 2.060546 
1 1 1   20   18   50 o   4.1276   1.1010   0.1592   0.1272   0.2157   0.1651   0.0766   0.1996   4.4626   1.5318   3.7925   1.5819 0.6700547 2.202003 
1 1 1   20   18   51 o   6.3704   0.9684   0.4606   0.1192   0.4306   0.1586   0.4994   0.1806   6.1519   1.3268   6.5890   1.4110 -0.4370613 1.936847 
1 1 1   20   18   52 o   4.6475   1.0678   0.2478   0.1143   0.2032   0.1557   0.3000   0.1684   4.2738   1.4853   5.0213   1.5346 -0.7475190 2.135672 
1 1 1   20   18   53 o   8.0034   0.5789   0.6861   0.0901   0.7331   0.1174   0.6190   0.1405   8.3974   0.6991   7.6094   0.9230 0.7880239 1.157868 
1 1 1   20   18   54 o   4.1186   0.9154   0.1755   0.0907   0.0677   0.1178   0.3326   0.1422   3.0276   1.2332   5.2096   1.3530 -2.181989 1.830719 
1 1 1   20   18   55 o   3.2540   0.8928   0.0861   0.0908  -0.0181   0.1287   0.1892   0.1281   2.5949   1.1707   3.9131   1.3483 -1.318166 1.785622 
1 1 1   20   18   56 f   3.7789   0.8825   0.1697   0.0817   0.0984   0.1172   0.2370   0.1139   3.1793   1.2536   4.3786   1.2425 -1.199259 1.765062 
1 1 1   20   18   57 o   3.3267   0.8687   0.1203   0.0773   0.0900   0.1092   0.1509   0.1095   3.0768   1.2111   3.5766   1.2456 -0.4998493 1.737309 
1 1 1   20   18   58 o   2.7041   0.8449   0.0107   0.0873   0.0179   0.1092  -0.0021   0.1456   2.6020   1.1298   2.8062   1.2565 -0.2041929 1.689731 
1 1 1   20   18   59 o   4.3475   0.7388   0.2285   0.0624   0.1842   0.1101   0.2495   0.0758   3.8830   1.2500   4.8119   0.7878 -0.9289317 1.477524 
1 1 1   20   18   60 o   7.3119   0.4974   0.5701   0.0723   0.6075   0.0998   0.5288   0.1050   7.5921   0.6574   7.0316   0.7466 0.5605030 0.9947991 
1 1 1   20   18   61 o   2.5148   0.7743   0.0126   0.0729   0.0134   0.1022   0.0118   0.1040   2.5113   1.0920   2.5184   1.0981 -0.7135630E-02 1.548609 
1 1 1   20   18   62 o   3.2449   0.7873   0.1143   0.0613   0.1523   0.0956   0.0878   0.0799   3.5846   1.1656   2.9052   1.0586 0.6793747 1.574627 
1 1 1   20   18   63 o   3.2338   0.7360   0.1174   0.0540   0.1415   0.0817   0.0988   0.0718   3.4777   1.0707   2.9898   1.0103 0.4879780 1.472093 
1 1 1   20   18   64 o   2.2585   0.6513   0.0225   0.0499  -0.0372   0.0779   0.0641   0.0650   1.9428   0.8883   2.5743   0.9528 -0.6314368 1.302673 
1 1 1   20   19    0 f   51.560   1.0475   26.676   1.5248   26.676   1.5248   26.676   1.5248   51.560   1.4814   51.560   1.4814 0.000000 0.000000 
1 1 1   20   19    1 o  119.028   0.8841  141.899   2.1042  144.401   2.9686  139.373   2.9830  120.084   1.2360  117.971   1.2643 2.112953 1.768105 
1 1 1   20   19    2 o   23.235   1.9832   5.3896   0.9171   4.7541   1.2369   6.1656   1.3667   21.724   2.8470   24.745   2.7616 -3.021063 3.966314 
1 1 1   20   19    3 f   28.858   1.8536   8.4157   1.0650   8.9115   1.4683   7.8651   1.5472   29.769   2.4661   27.947   2.7681 1.822336 3.707268 
1 1 1   20   19    4 o  108.846   0.9714  118.828   2.1095  120.981   2.8988  116.404   3.0756  109.903   1.3188  107.789   1.4267 2.113808 1.942825 
1 1 1   20   19    5 o   66.326   1.0130   44.064   1.3290   43.994   1.7539   44.157   2.0367   66.274   1.3232   66.378   1.5342 -0.1040802 2.025971 
1 1 1   20   19    6 o   79.779   1.0009   63.487   1.5654   62.384   2.0146   65.168   2.4871   78.922   1.2763   80.635   1.5422 -1.712959 2.001835 
1 1 1   20   19    7 o   98.003   0.8839   95.682   1.7061   93.369   2.2147   99.059   2.6758   96.566   1.1467   99.440   1.3454 -2.874672 1.767810 
1 1 1   20   19    8 o   73.073   0.9045   53.357   1.3146   54.662   1.9754   52.319   1.7611   73.868   1.3372   72.279   1.2183 1.588921 1.808931 
1 1 1   20   19    9 o   19.897   2.0133   3.9712   0.7969   3.8031   1.0647   4.1853   1.2017   19.427   2.7404   20.367   2.9502 -0.9404125 4.026586 
1 1 1   20   19   10 o   41.135   1.0465   16.985   0.8596   17.606   1.1975   16.325   1.2346   41.914   1.4285   40.355   1.5297 1.559917 2.092967 
1 1 1   20   19   11 o   51.598   0.9345   26.847   0.9568   28.435   1.2995   24.968   1.4139   53.281   1.2195   49.914   1.4164 3.367611 1.869011 
1 1 1   20   19   12 o   46.922   0.9327   22.042   0.8740   21.752   1.2001   22.369   1.2754   46.596   1.2877   47.248   1.3497 -0.6518402 1.865481 
1 1 1   20   19   13 o   32.997   1.2091   10.924   0.7977   10.915   1.1150   10.934   1.1418   32.984   1.6901   33.010   1.7295 -0.2624130E-01 2.418181 
1 1 1   20   19   14 o   52.095   0.8636   27.116   0.8984   25.947   1.2294   28.456   1.3161   50.895   1.2078   53.296   1.2347 -2.401505 1.727178 
1 1 1   20   19   15 o   24.062   1.5062   5.7817   0.7215   5.4253   0.9654   6.2325   1.0858   23.231   2.0779   24.893   2.1809 -1.661760 3.012313 
1 1 1   20   19   16 o   60.859   0.7817   37.114   0.9497   37.386   1.3066   36.808   1.3828   61.100   1.0692   60.619   1.1406 0.4807510 1.563405 
1 1 1   20   19   17 o   58.112   0.7850   33.763   0.9096   33.047   1.2335   34.617   1.3466   57.441   1.0737   58.784   1.1454 -1.342850 1.569970 
1 1 1   20   19   18 o   29.383   1.1877   8.7056   0.6946   9.1632   0.9538   8.1887   1.0136   30.216   1.5783   28.550   1.7752 1.665787 2.375340 
1 1 1   20   19   19 o   32.579   1.0608   10.593   0.6885   10.029   0.9253   11.294   1.0306   31.615   1.4633   33.544   1.5363 -1.929062 2.121659 
1 1 1   20   19   20 o   61.177   0.7238   37.498   0.8848   37.652   1.2261   37.331   1.2780   61.311   0.9999   61.043   1.0468 0.2672234 1.447623 
1 1 1   20   19   21 o   64.362   0.6988   41.444   0.8975   40.769   1.2253   42.226   1.3184   63.800   0.9602   64.924   1.0154 -1.124172 1.397510 
1 1 1   20   19   22 f   21.414   1.4237   4.6429   0.6057   4.8726   0.8239   4.3728   0.8935   22.004   1.8722   20.824   2.1453 1.179611 2.847381 
1 1 1   20   19   23 f   55.262   0.6975   30.601   0.7693   30.650   1.0550   30.546   1.1244   55.313   0.9536   55.212   1.0183 0.1010857 1.395075 
1 1 1   20   19   24 o   17.850   1.6074   3.3194   0.5563   3.8638   0.7460   2.6374   0.8349   19.578   1.9052   16.121   2.5894 3.457006 3.214798 
1 1 1   20   19   25 o   7.5054   2.1877   0.1913   0.5297   0.2516   0.7059   0.1135   0.8014   7.4787   3.0291   7.5320   3.1573 -0.5329037E-01 4.375322 
1 1 1   20   19   26 o   35.298   0.9333   12.586   0.6520   12.001   0.9829   13.046   0.8713   34.548   1.4225   36.048   1.2086 -1.499969 1.866614 
1 1 1   20   19   27 o   20.688   1.2040   4.3213   0.4948   4.3618   0.6640   4.2707   0.7418   20.808   1.5957   20.568   1.8033 0.2396374 2.407910 
1 1 1   20   19   28 o   9.2002   2.1281   0.8319   0.4641   1.0933   0.6329   0.5278   0.6826   10.200   2.9407   8.2003   3.0768 1.999809 4.256146 
1 1 1   20   19   29 o   7.6643   2.0504   0.4340   0.4396   0.6183   0.5862   0.1972   0.6645   8.2046   2.8792   7.1241   2.9201 1.080490 4.100845 
1 1 1   20   19   30 o   27.851   0.8301   7.8034   0.4594   7.8397   0.6169   7.7583   0.6885   27.933   1.1042   27.770   1.2396 0.1625652 1.660101 
1 1 1   20   19   31 o   22.429   0.9486   5.0227   0.4224   4.6888   0.5582   5.4702   0.6462   21.571   1.2939   23.286   1.3875 -1.714916 1.897195 
1 1 1   20   19   32 o   21.053   0.9993   4.4577   0.4194   4.2579   0.5657   4.7015   0.6248   20.537   1.3773   21.569   1.4484 -1.032499 1.998670 
1 1 1   20   19   33 o   32.627   0.6722   10.700   0.4373   10.709   0.5959   10.689   0.6438   32.649   0.9125   32.606   0.9873 0.4303741E-01 1.344398 
1 1 1   20   19   34 o   31.274   0.6639   9.8561   0.4143   10.274   0.5757   9.4068   0.5967   31.970   0.9004   30.577   0.9757 1.393379 1.327710 
1 1 1   20   19   35 o   9.1711   1.7806   0.9167   0.3323   0.9670   0.4213   0.8340   0.5406   9.4759   2.2528   8.8663   2.7582 0.6096411 3.561279 
1 1 1   20   19   36 o   30.872   0.6647   9.6070   0.4101   9.8067   0.5717   9.3954   0.5884   31.209   0.9160   30.536   0.9635 0.6724472 1.329445 
1 1 1   20   19   37 o   20.039   0.9073   4.0706   0.3622   4.1341   0.5380   4.0179   0.4899   20.169   1.3338   19.908   1.2305 0.2616653 1.814699 
1 1 1   20   19   38 o   6.8487   1.6023   0.4022   0.2833   0.7954   0.4119   0.0492   0.3902   8.5320   2.3431   5.1654   2.1860 3.366531 3.204502 
1 1 1   20   19   39 o   15.240   0.8593   2.4377   0.2498   2.6540   0.3185   2.0918   0.4027   16.194   0.9834   14.287   1.4095 1.906687 1.718594 
1 1 1   20   19   40 o   7.2255   1.6250   0.5416   0.2489   0.5176   0.2973   0.5980   0.4554   6.9187   2.0221   7.5324   2.5442 -0.6136818 3.249907 
1 1 1   20   19   41 f   11.801   0.9780   1.4652   0.2219   1.5659   0.2841   1.3076   0.3555   12.386   1.1468   11.216   1.5847 1.169992 1.956088 
1 1 1   20   19   42 o   4.1152   1.2762  -0.0559   0.2068   0.0804   0.2615  -0.2833   0.3378   4.4109   1.8233   3.8194   1.7862 0.5915549 2.552454 
1 1 1   20   19   43 o   18.443   0.5261   3.4766   0.1889   3.6153   0.2439   3.2683   0.2987   18.934   0.6440   17.952   0.8320 0.9819145 1.052117 
1 1 1   20   19   44 o   4.0641   1.2288   0.0229   0.1742  -0.0008   0.2249   0.0586   0.2755   3.7658   1.6282   4.3624   1.8409 -0.5966301 2.457673 
1 1 1   20   19   45 o   10.890   0.7630   1.2029   0.1604   1.1377   0.1997   1.3213   0.2690   10.525   0.9487   11.255   1.1952 -0.7305555 1.525967 
1 1 1   20   19   46 o   10.275   0.7408   1.1193   0.1469   1.2056   0.1898   0.9901   0.2322   10.837   0.8756   9.7134   1.1952 1.123950 1.481599 
1 1 1   20   19   47 o   10.651   0.6700   1.1753   0.1388   1.1727   0.1768   1.1796   0.2239   10.680   0.8279   10.622   1.0537 0.5792236E-01 1.340072 
1 1 1   20   19   48 o   5.1723   1.0986   0.3107   0.1333   0.4318   0.1747   0.1419   0.2062   6.1635   1.4413   4.1812   1.6586 1.982247 2.197295 
1 1 1   20   19   49 f   3.5645   1.0423   0.0625   0.1254   0.1340   0.1654  -0.0342   0.1924   3.8854   1.4992   3.2436   1.4484 0.6417544 2.084604 
1 1 1   20   19   50 o   13.642   0.3811   1.9293   0.0987   2.0137   0.1234   1.7791   0.1645   14.106   0.4373   13.178   0.6243 0.9280596 0.7622418 
1 1 1   20   19   51 o   8.0284   0.6111   0.7009   0.0943   0.7942   0.1236   0.5713   0.1457   8.7557   0.7058   7.3011   0.9979 1.454636 1.222272 
1 1 1   20   19   52 o   7.7284   0.5527   0.6345   0.0827   0.6513   0.1058   0.6079   0.1328   7.9154   0.6680   7.5414   0.8808 0.3739681 1.105453 
1 1 1   20   19   53 o   3.2345   0.8763   0.1042   0.0791   0.1151   0.1041   0.0891   0.1219   3.2902   1.2071   3.1788   1.2706 0.1114538 1.752604 
1 1 1   20   19   54 o   5.3627   0.7148   0.3298   0.0735   0.3184   0.0985   0.3442   0.1104   5.2833   0.9686   5.4421   1.0515 -0.1588082 1.429690 
1 1 1   20   19   55 f   3.3119   0.8476   0.1216   0.0724   0.1065   0.0998   0.1383   0.1051   3.1656   1.1787   3.4582   1.2184 -0.2925489 1.695279 
1 1 1   20   19   56 o   5.4117   0.6441   0.3470   0.0632   0.4071   0.0809   0.2527   0.1014   6.2187   0.6506   4.6048   1.1119 1.613916 1.288294 
1 1 1   20   19   57 o   2.2069   0.7078  -0.0281   0.0671  -0.0307   0.1011  -0.0261   0.0897   2.2616   1.0273   2.1522   0.9738 0.1094232 1.415513 
1 1 1   20   19   58 o   4.9363   0.4981   0.2366   0.0436   0.2131   0.0502   0.3098   0.0885   4.5304   0.5538   5.3423   0.8280 -0.8119311 0.9961208 
1 1 1   20   19   59 o   2.2734   0.6839   0.0167   0.0538   0.0265   0.0836   0.0098   0.0702   2.4107   1.0156   2.1361   0.9164 0.2745667 1.367893 
1 1 1   20   19   60 o   5.5408   0.5053   0.3260   0.0559   0.3141   0.0769   0.3393   0.0815   5.4374   0.7073   5.6442   0.7218 -0.2068253 1.010539 
1 1 1   20   19   61 o   2.0203   0.6492  -0.0359   0.0584  -0.0035   0.0799  -0.0731   0.0856   2.1662   0.9535   1.8744   0.8813 0.2918493 1.298399 
1 1 1   20   19   62 o   3.1084   0.7039   0.1079   0.0496   0.0912   0.0671   0.1279   0.0736   2.8886   0.9767   3.3282   1.0139 -0.4395795 1.407802 
1 1 1   20   19   63 f   2.7346   0.6466   0.0772   0.0448   0.0301   0.0655   0.1184   0.0613   2.2453   0.9182   3.2240   0.9107 -0.9787593 1.293179 
1 1 1   20   20    0 o   22.921   2.4173   5.5141   1.4991   5.5141   1.4991   5.5141   1.4991   22.921   3.4185   22.921   3.4185 0.000000 0.000000 
1 1 1   20   20    1 o   31.247   1.5896   9.8179   0.9933   10.006   1.4155   9.6349   1.3944   31.543   2.2437   30.951   2.2525 0.5918655 3.179278 
1 1 1   20   20    2 o  112.180   0.8605  126.031   1.9304  127.810   2.7537  124.312   2.7069  112.958   1.2189  111.402   1.2149 1.556007 1.720986 
1 1 1   20   20    3 o   9.7658   2.7523   0.5022   0.8110   0.6425   1.1126   0.3430   1.1847   9.9830   3.8807   9.5486   3.9039 0.4344358 5.504597 
1 1 1   20   20    4 o   35.011   1.3218   12.148   0.9157   11.296   1.1950   13.360   1.4252   33.549   1.7809   36.472   1.9538 -2.922939 2.643664 
1 1 1   20   20    5 o   66.172   0.8198   43.871   1.0831   44.121   1.4906   43.591   1.5764   66.375   1.1229   65.969   1.1948 0.4067688 1.639626 
1 1 1   20   20    6 o   47.698   0.9724   22.941   0.9173   23.849   1.2238   21.778   1.3856   48.790   1.2542   46.606   1.4864 2.184071 1.944871 
1 1 1   20   20    7 o   53.418   0.8519   28.611   0.9087   29.129   1.2573   28.045   1.3149   53.927   1.1657   52.909   1.2427 1.018497 1.703841 
1 1 1   20   20    8 o   76.542   0.7437   58.594   1.1364   57.537   1.5556   59.803   1.6642   75.805   1.0260   77.278   1.0768 -1.472839 1.487325 
1 1 1   20   20    9 o   31.002   1.1956   9.7081   0.7362   10.389   1.0077   8.9288   1.0780   32.183   1.5656   29.821   1.8074 2.362455 2.391193 
1 1 1   20   20   10 o   20.682   1.6905   4.2960   0.6982   4.0773   0.9552   4.5468   1.0229   20.120   2.3739   21.245   2.4074 -1.124813 3.380973 
1 1 1   20   20   11 f   13.348   2.4480   1.8533   0.6607   1.5618   0.8926   2.2064   0.9826   12.241   3.4806   14.455   3.4432 -2.214231 4.895912 
1 1 1   20   20   12 o   23.876   1.4170   5.6955   0.6739   5.0499   0.9157   6.4587   0.9955   22.407   2.0433   25.346   1.9638 -2.939081 2.834000 
1 1 1   20   20   13 o   49.391   0.8339   24.441   0.8236   24.645   1.1772   24.245   1.1527   49.592   1.1869   49.190   1.1717 0.4025421 1.667786 
1 1 1   20   20   14 o   59.041   0.7336   34.931   0.8654   35.298   1.2018   34.536   1.2472   59.365   1.0122   58.716   1.0620 0.6487961 1.467138 
1 1 1   20   20   15 o   61.756   0.7733   38.389   0.9413   39.318   1.2388   37.121   1.4478   62.654   0.9886   60.858   1.1895 1.796818 1.546695 
1 1 1   20   20   16 o   37.946   0.9016   14.402   0.6827   13.936   0.9285   14.950   1.0073   37.283   1.2452   38.610   1.3044 -1.327785 1.803298 
1 1 1   20   20   17 o   11.708   2.4025   1.3917   0.5984   1.0905   0.8007   1.7727   0.9005   10.464   3.3712   12.951   3.4240 -2.486345 4.805049 
1 1 1   20   20   18 o   27.843   1.1057   7.7859   0.6146   7.7712   0.8434   7.8024   0.8974   27.819   1.5159   27.868   1.6102 -0.4834938E-01 2.211489 
1 1 1   20   20   19 o   66.066   0.6580   43.728   0.8692   44.220   1.2214   43.223   1.2372   66.444   0.9191   65.688   0.9417 0.7554474 1.315904 
1 1 1   20   20   20 o   62.500   0.6437   39.118   0.8042   38.776   1.1179   39.486   1.1578   62.218   0.8984   62.782   0.9221 -0.5640068 1.287385 
1 1 1   20   20   21 o   26.706   1.0744   7.1932   0.5717   7.5135   0.7866   6.8346   0.8323   27.346   1.4382   26.067   1.5966 1.279196 2.148842 
1 1 1   20   20   22 o   17.144   1.5200   2.9861   0.5186   3.1455   0.7120   2.8060   0.7569   17.645   2.0176   16.643   2.2739 1.002415 3.039964 
1 1 1   20   20   23 o   7.3023   2.0824   0.0994   0.4950  -0.3539   0.6729   0.6342   0.7308   5.8936   2.6670   8.7110   3.1988 -2.817343 4.164751 
1 1 1   20   20   24 o   40.912   0.6990   16.769   0.5706   16.555   0.7790   17.017   0.8382   40.634   0.9586   41.189   1.0175 -0.5559692 1.397920 
1 1 1   20   20   25 o   58.417   0.5877   34.142   0.6856   33.277   0.9387   35.131   1.0036   57.628   0.8145   59.206   0.8475 -1.578629 1.175442 
1 1 1   20   20   26 f   33.180   0.7877   11.026   0.5219   11.906   0.7582   10.233   0.7195   34.437   1.1009   31.922   1.1269 2.514219 1.575407 
1 1 1   20   20   27 o   36.789   0.6826   13.588   0.5007   13.666   0.6835   13.496   0.7357   36.909   0.9259   36.668   1.0031 0.2402115 1.365104 
1 1 1   20   20   28 o   21.170   1.0100   4.5463   0.4246   4.7870   0.5774   4.2627   0.6267   21.796   1.3245   20.543   1.5252 1.253496 2.020078 
1 1 1   20   20   29 o   21.495   0.9580   4.6835   0.4071   4.8206   0.5413   4.5049   0.6178   21.875   1.2372   21.116   1.4630 0.7593594 1.916010 
1 1 1   20   20   30 o   7.3053   1.8853   0.4219   0.3652   0.2145   0.4928   0.6746   0.5439   6.3457   2.5471   8.2649   2.7803 -1.919247 3.770644 
1 1 1   20   20   31 o   11.669   1.5328   1.4586   0.3439   1.7015   0.4658   1.1676   0.5099   12.921   1.8026   10.418   2.4796 2.503243 3.065553 
1 1 1   20   20   32 f   10.057   1.6036   1.1074   0.3270   1.4713   0.4448   0.6793   0.4824   11.992   1.8546   8.1217   2.6167 3.869899 3.207283 
1 1 1   20   20   33 o   9.4589   1.6407   0.9760   0.3081   1.0654   0.4131   0.8639   0.4625   9.9709   2.1337   8.9468   2.4930 1.024102 3.281400 
1 1 1   20   20   34 o   5.5553   1.6183   0.1145   0.2935   0.2270   0.3901  -0.0321   0.4453   5.8410   2.2924   5.2695   2.2849 0.5715022 3.236649 
1 1 1   20   20   35 o   24.551   0.6519   6.0675   0.3187   5.9950   0.4301   6.1559   0.4747   24.397   0.8814   24.706   0.9607 -0.3086224 1.303782 
1 1 1   20   20   36 o   20.781   0.8754   4.4910   0.3466   4.0251   0.5686   4.7665   0.4372   19.846   1.4325   21.715   1.0066 -1.868818 1.750821 
1 1 1   20   20   37 o   5.5144   1.5286   0.1577   0.2651   0.3986   0.3585  -0.1333   0.3940   6.4057   2.2512   4.6231   2.0684 1.782659 3.057167 
1 1 1   20   20   38 o   4.4649   1.4082  -0.1199   0.2474  -0.1826   0.3119  -0.0135   0.4063   3.9083   1.7830   5.0215   2.1800 -1.113153 2.816323 
1 1 1   20   20   39 o   5.7487   1.6028   0.2404   0.2682   0.2849   0.3408   0.1680   0.4349   5.7679   2.1720   5.7296   2.3577 0.3833294E-01 3.205660 
1 1 1   20   20   40 o   12.948   0.9510   1.7109   0.2447   1.4793   0.3281   2.0011   0.3672   11.964   1.3714   13.932   1.3180 -1.968118 1.902078 
1 1 1   20   20   41 o   26.781   0.4164   7.2489   0.2203   7.4078   0.2918   7.0383   0.3360   27.139   0.5377   26.423   0.6359 0.7158833 0.8327069 
1 1 1   20   20   42 o   7.8915   1.1379   0.6715   0.1727   0.5869   0.2295   0.7818   0.2621   7.3116   1.6129   8.4714   1.6054 -1.159781 2.275710 
1 1 1   20   20   43 o   4.0220   1.1811  -0.0051   0.1747   0.2132   0.2369  -0.2650   0.2585   4.8426   1.8136   3.2014   1.5135 1.641181 2.362184 
1 1 1   20   20   44 o   13.827   0.5680   1.9386   0.1547   1.8735   0.2008   2.0338   0.2428   13.565   0.7400   14.088   0.8618 -0.5234585 1.135960 
1 1 1   20   20   45 o   5.2864   1.1282   0.3060   0.1474   0.4893   0.1967   0.0709   0.2227   6.5915   1.5215   3.9813   1.6664 2.610201 2.256494 
1 1 1   20   20   46 o   3.0954   0.9825  -0.0717   0.1313   0.0258   0.1728  -0.2049   0.2021   3.3778   1.4430   2.8130   1.3337 0.5647967 1.964921 
1 1 1   20   20   47 o   12.080   0.4940   1.5091   0.1166   1.5613   0.1514   1.4329   0.1829   12.375   0.6116   11.786   0.7760 0.5885420 0.9880388 
1 1 1   20   20   48 o   15.595   0.4115   2.4782   0.1277   2.5083   0.1907   2.4537   0.1720   15.666   0.6085   15.523   0.5540 0.1427269 0.8229025 
1 1 1   20   20   49 o   14.591   0.3826   2.1692   0.1116   2.2415   0.1602   2.1011   0.1555   14.827   0.5403   14.355   0.5417 0.4725122 0.7651034 
1 1 1   20   20   50 o   5.6759   0.8375   0.3682   0.0907   0.3696   0.1181   0.3661   0.1418   5.7536   1.0661   5.5982   1.2918 0.1553988 1.674961 
1 1 1   20   20   51 f   6.0661   0.7116   0.4073   0.0833   0.3996   0.1094   0.4180   0.1285   6.0842   0.8994   6.0480   1.1030 0.3619528E-01 1.423214 
1 1 1   20   20   52 o   4.7785   0.8032   0.2812   0.0758   0.3218   0.0983   0.2218   0.1190   5.3279   0.9577   4.2291   1.2896 1.098811 1.606310 
1 1 1   20   20   53 o   10.052   0.3437   1.0286   0.0677   0.9850   0.0865   1.0973   0.1086   9.8067   0.4409   10.298   0.5274 -0.4915209 0.6874306 
1 1 1   20   20   54 o   2.6933   0.7871   0.0434   0.0702   0.0065   0.0994   0.0802   0.0991   2.4430   1.0693   2.9435   1.1554 -0.5004838 1.574275 
1 1 1   20   20   55 o   6.9031   0.4207   0.4969   0.0580   0.4786   0.0803   0.5169   0.0840   6.7710   0.5931   7.0351   0.5969 -0.2641335 0.8414821 
1 1 1   20   20   56 o   2.7014   0.7070   0.0662   0.0539   0.1096   0.0735   0.0158   0.0792   3.1154   1.0222   2.2874   0.9771 0.8279912 1.414092 
1 1 1   20   20   57 o   3.3681   0.7136   0.1316   0.0518   0.1388   0.0700   0.1228   0.0772   3.4673   0.9707   3.2689   1.0462 0.1984296 1.427171 
1 1 1   20   20   58 o   3.4258   0.7196   0.1340   0.0530   0.1618   0.0792   0.1115   0.0712   3.7170   1.0303   3.1346   1.0049 0.5824103 1.439255 
1 1 1   20   20   59 o   3.1046   0.7045   0.1056   0.0521   0.0606   0.0733   0.1515   0.0740   2.5978   0.9988   3.6113   0.9940 -1.013548 1.409068 
1 1 1   20   20   60 o   2.3231   0.6653   0.0315   0.0493   0.0602   0.0696   0.0028   0.0697   2.5673   0.9775   2.0790   0.9029 0.4883649 1.330685 
1 1 1   20   20   61 o   2.3241   0.6507   0.0411   0.0448   0.0415   0.0644   0.0407   0.0624   2.3382   0.9268   2.3101   0.9135 0.2811265E-01 1.301324 
1 1 1   20   20   62 o   2.7522   0.6687   0.0809   0.0448   0.0922   0.0616   0.0682   0.0652   2.8845   0.9355   2.6200   0.9559 0.2644603 1.337449 
1 1 1   20   21    0 o   23.162   1.6319   5.5428   1.0498   5.5428   1.0498   5.5428   1.0498   23.162   2.3078   23.162   2.3078 0.000000 0.000000 
1 1 1   20   21    1 o   25.946   1.5120   6.8123   0.7795   6.3719   1.1456   7.1921   1.0638   25.149   2.2777   26.742   1.9890 -1.593231 3.023904 
1 1 1   20   21    2 o   41.034   1.0498   16.896   0.8605   16.800   1.2464   16.984   1.1895   40.919   1.5230   41.149   1.4453 -0.2301025 2.099595 
1 1 1   20   21    3 o   33.192   1.1946   11.069   0.7924   10.533   1.1196   11.607   1.1216   32.384   1.7286   34.001   1.6493 -1.617779 2.389186 
1 1 1   20   21    4 o   81.827   0.7552   67.068   1.2359   66.423   1.7436   67.720   1.7521   81.431   1.0706   82.223   1.0655 -0.7921448 1.510404 
1 1 1   20   21    5 o   20.113   2.3722   4.3111   0.9019   4.9539   1.1986   3.4723   1.3693   22.135   2.7074   18.090   3.8961 4.045280 4.744473 
1 1 1   20   21    6 o   86.578   0.7367   75.073   1.2754   74.456   1.7879   75.712   1.8200   86.216   1.0369   86.939   1.0467 -0.7226028 1.473335 
1 1 1   20   21    7 o   52.632   0.8352   27.765   0.8790   27.950   1.2350   27.574   1.2514   52.811   1.1692   52.452   1.1929 0.3592453 1.670360 
1 1 1   20   21    8 o   41.100   0.9529   16.938   0.7828   16.834   1.0871   17.049   1.1282   40.971   1.3267   41.228   1.3682 -0.2572556 1.905844 
1 1 1   20   21    9 f   27.958   1.2539   7.8645   0.6999   7.9994   0.9672   7.7161   1.0142   28.215   1.7140   27.702   1.8305 0.5134869 2.507703 
1 1 1   20   21   10 o   46.582   0.8673   21.704   0.8068   20.851   1.1057   22.676   1.1800   45.607   1.2122   47.558   1.2406 -1.950996 1.734531 
1 1 1   20   21   11 f   49.710   0.7784   24.750   0.7731   24.508   1.0669   25.019   1.1217   49.456   1.0787   49.965   1.1224 -0.5087509 1.556726 
1 1 1   20   21   12 o   74.203   0.6848   55.166   1.0160   55.749   1.4217   54.558   1.4523   74.606   0.9528   73.801   0.9840 0.8049164 1.369681 
1 1 1   20   21   13 o   39.612   0.8882   15.733   0.7035   15.615   0.9808   15.858   1.0095   39.460   1.2428   39.764   1.2694 -0.3038063 1.776482 
1 1 1   20   21   14 o   72.470   0.6747   52.599   0.9774   52.282   1.3578   52.939   1.4080   72.246   0.9397   72.694   0.9684 -0.4485016 1.349409 
1 1 1   20   21   15 f   9.4029   2.3996   0.7597   0.5775   0.7304   0.7815   0.7950   0.8572   9.1996   3.3147   9.6063   3.4705 -0.4067030 4.799116 
1 1 1   20   21   16 o   49.685   0.7086   24.710   0.7031   24.231   0.9641   25.255   1.0276   49.174   0.9803   50.197   1.0235 -1.023178 1.417245 
1 1 1   20   21   17 o   37.155   0.8597   13.881   0.6354   14.144   0.8598   13.564   0.9432   37.551   1.1449   36.758   1.2829 0.7931442 1.719471 
1 1 1   20   21   18 o   18.977   1.4195   3.6265   0.5375   3.4817   0.7309   3.7971   0.7933   18.569   1.9681   19.384   2.0461 -0.8152466 2.839072 
1 1 1   20   21   19 o   13.198   1.9791   1.8677   0.5148   2.3182   0.7016   1.3424   0.7576   15.116   2.3206   11.279   3.2065 3.836788 3.958117 
1 1 1   20   21   20 o   6.5467   2.0062  -0.1047   0.4868  -0.2552   0.6603   0.0745   0.7205   6.0234   2.6868   7.0700   2.9801 -1.046659 4.012434 
1 1 1   20   21   21 o   20.375   1.2016   4.2120   0.4865   4.4947   0.6669   3.8904   0.7113   21.122   1.5787   19.628   1.8119 1.494053 2.403180 
1 1 1   20   21   22 o   10.700   2.0805   1.2169   0.4599   1.3142   0.6306   1.1064   0.6722   11.113   2.8293   10.288   3.0511 0.8252420 4.160999 
1 1 1   20   21   23 o   65.774   0.5682   43.351   0.7474   43.040   1.0481   43.674   1.0661   65.534   0.7997   66.013   0.8075 -0.4794083 1.136439 
1 1 1   20   21   24 o   16.196   1.3862   2.7166   0.4379   3.3065   0.6087   2.0841   0.6303   18.087   1.6827   14.305   2.2032 3.781868 2.772319 
1 1 1   20   21   25 o   23.666   0.9396   5.6809   0.4417   6.2263   0.6123   5.0889   0.6379   24.871   1.2309   22.460   1.4200 2.410458 1.879241 
1 1 1   20   21   26 o   34.335   0.6877   11.821   0.4713   12.930   0.6813   10.803   0.6527   35.880   0.9494   32.790   0.9952 3.089951 1.375443 
1 1 1   20   21   27 o   6.9381   1.8698   0.3358   0.3722   0.5486   0.5066   0.0860   0.5488   7.6532   2.6774   6.2231   2.6109 1.430121 3.739680 
1 1 1   20   21   28 o   27.474   0.7144   7.5488   0.3906   7.1885   0.5223   8.0062   0.5884   26.739   0.9766   28.208   1.0430 -1.469151 1.428857 
1 1 1   20   21   29 o   14.405   1.2250   2.1316   0.3484   2.2374   0.4646   1.9957   0.5265   14.842   1.5653   13.969   1.8846 0.8729534 2.449905 
1 1 1   20   21   30 o   19.810   0.8541   3.9813   0.3361   4.1233   0.4549   3.8105   0.4989   20.214   1.1252   19.405   1.2854 0.8086128 1.708296 
1 1 1   20   21   31 o   9.7207   1.6048   1.0019   0.3072   0.7902   0.4114   1.2687   0.4619   8.5624   2.3373   10.879   2.1996 -2.316690 3.209552 
1 1 1   20   21   32 o   31.463   0.5557   9.9774   0.3488   10.469   0.4846   9.4486   0.5024   32.278   0.7507   30.649   0.8196 1.628115 1.111458 
1 1 1   20   21   33 o   21.421   0.6964   4.6628   0.2962   5.0090   0.4059   4.2686   0.4332   22.292   0.9105   20.551   1.0540 1.741110 1.392817 
1 1 1   20   21   34 o   27.123   0.5629   7.4023   0.3021   7.3665   0.3989   7.4504   0.4627   27.060   0.7371   27.186   0.8510 -0.1264286 1.125871 
1 1 1   20   21   35 o   33.950   0.4716   11.613   0.3195   11.953   0.4408   11.236   0.4636   34.483   0.6391   33.417   0.6937 1.065830 0.9432331 
1 1 1   20   21   36 o   22.898   0.5926   5.2633   0.2664   5.1326   0.3434   5.4608   0.4221   22.563   0.7610   23.233   0.9085 -0.6703739 1.185114 
1 1 1   20   21   37 o   21.883   0.5838   4.8421   0.2549   4.8789   0.3502   4.8007   0.3719   21.979   0.7967   21.786   0.8534 0.1926289 1.167503 
1 1 1   20   21   38 o   21.607   0.6135   4.7442   0.2577   4.7865   0.3291   4.6770   0.4146   21.767   0.7559   21.448   0.9665 0.3193035 1.226980 
1 1 1   20   21   39 o   15.091   0.7253   2.3117   0.2183   2.1032   0.2965   2.5585   0.3225   14.350   1.0329   15.832   1.0185 -1.481945 1.450611 
1 1 1   20   21   40 o   20.217   0.5278   4.1220   0.2126   3.9445   0.2864   4.3401   0.3174   19.741   0.7254   20.692   0.7670 -0.9517441 1.055634 
1 1 1   20   21   41 o   7.8924   1.3902   0.7307   0.2209   0.5756   0.3339   0.8515   0.2946   7.0500   2.1624   8.7349   1.7479 -1.684893 2.780498 
1 1 1   20   21   42 o   7.3689   1.2384   0.6183   0.1800   0.6397   0.2524   0.5961   0.2568   7.5169   1.7162   7.2210   1.7859 0.2959085 2.476854 
1 1 1   20   21   43 o   4.3066   1.2385   0.1209   0.1677   0.1174   0.2381   0.1244   0.2362   4.2959   1.7521   4.3174   1.7508 -0.2152872E-01 2.476922 
1 1 1   20   21   44 o   10.119   0.6807   1.0824   0.1330   1.1407   0.1706   0.9918   0.2124   10.530   0.8099   9.7071   1.0942 0.8229046 1.361336 
1 1 1   20   21   45 o   3.4678   1.0316   0.0471   0.1225   0.0832   0.1643   0.0018   0.1840   3.5946   1.4591   3.3411   1.4587 0.2535253 2.063205 
1 1 1   20   21   46 o   3.9164   1.0380   0.1399   0.1163   0.2175   0.1510   0.0270   0.1823   4.4194   1.4651   3.4133   1.4707 1.006149 2.075961 
1 1 1   20   21   47 o   8.6438   0.6161   0.7587   0.1037   0.5530   0.1352   1.0522   0.1615   7.2365   0.9342   10.051   0.8033 -2.814732 1.232144 
1 1 1   20   21   48 o   7.0398   0.7677   0.5855   0.0968   0.7568   0.1286   0.3616   0.1471   8.5213   0.7546   5.5583   1.3372 2.962948 1.535400 
1 1 1   20   21   49 o   13.312   0.3207   1.8644   0.0816   2.0537   0.1046   1.5712   0.1302   14.244   0.3673   12.381   0.5259 1.863453 0.6414440 
1 1 1   20   21   50 o   6.7933   0.5923   0.4849   0.0794   0.4219   0.1026   0.5789   0.1253   6.2676   0.8189   7.3190   0.8561 -1.051395 1.184656 
1 1 1   20   21   51 o   4.7724   0.8112   0.2765   0.0762   0.2959   0.1006   0.2504   0.1166   5.0490   1.0322   4.4959   1.2518 0.5531192 1.622473 
1 1 1   20   21   52 o   6.9489   0.5042   0.5142   0.0681   0.5167   0.0870   0.5101   0.1094   7.0225   0.6192   6.8754   0.7959 0.1471052 1.008401 
1 1 1   20   21   53 o   9.0291   0.3336   0.8355   0.0587   0.8276   0.0748   0.8482   0.0946   9.0011   0.4153   9.0570   0.5222 -0.5589867E-01 0.6672235 
1 1 1   20   21   54 o   3.9359   0.7293   0.1770   0.0584   0.1379   0.0774   0.2288   0.0890   3.4420   1.0383   4.4299   1.0243 -0.9878826 1.458545 
1 1 1   20   21   55 o   4.3435   0.6356   0.2100   0.0544   0.1634   0.0745   0.2632   0.0797   3.7532   0.9819   4.9338   0.8073 -1.180581 1.271167 
1 1 1   20   21   56 o   2.4268   0.6965   0.0399   0.0529   0.0426   0.0746   0.0371   0.0750   2.4477   0.9873   2.4058   0.9827 0.4190350E-01 1.393025 
1 1 1   20   21   57 o   2.6095   0.6966   0.0638   0.0494   0.0632   0.0656   0.0646   0.0751   2.5689   0.9561   2.6500   1.0135 -0.8118224E-01 1.393297 
1 1 1   20   21   58 o   2.2485   0.6498   0.0303   0.0456   0.0281   0.0586   0.0337   0.0725   2.1458   0.8714   2.3513   0.9641 -0.2055323 1.299509 
1 1 1   20   21   59 o   3.8872   0.5822   0.1689   0.0438   0.1617   0.0618   0.1762   0.0622   3.7950   0.8368   3.9794   0.8098 -0.1843977 1.164484 
1 1 1   20   21   60 o   3.1296   0.6262   0.1109   0.0411   0.1003   0.0581   0.1214   0.0581   2.9868   0.8990   3.2724   0.8718 -0.2855465 1.252307 
1 1 1   20   22    0 o   5.1593   2.4026  -0.0856   0.8587  -0.0856   0.8587  -0.0856   0.8587   5.1593   3.3978   5.1593   3.3978 0.000000 0.000000 
1 1 1   20   22    1 o   11.549   2.3908   1.3969   0.6135   0.8267   0.9246   1.8457   0.8202   9.8909   3.6012   13.208   3.1455 -3.316882 4.781536 
1 1 1   20   22    2 o   35.055   1.0142   12.271   0.7079   12.985   1.0629   11.701   0.9490   35.964   1.4777   34.147   1.3896 1.816448 2.028428 
1 1 1   20   22    3 o   17.896   1.8142   3.2431   0.6489   3.1152   0.9196   3.3700   0.9158   17.540   2.6215   18.253   2.5085 -0.7128334 3.628341 
1 1 1   20   22    4 o   35.992   0.9885   13.015   0.7106   13.760   1.0029   12.264   1.0069   37.031   1.3542   34.953   1.4404 2.078819 1.977029 
1 1 1   20   22    5 o   46.706   0.8607   21.824   0.8007   21.333   1.0792   22.425   1.1943   46.128   1.1697   47.285   1.2629 -1.156342 1.721403 
1 1 1   20   22    6 f   67.044   0.7239   45.039   0.9707   44.863   1.3718   45.216   1.3737   66.912   1.0251   67.175   1.0225 -0.2630310 1.447851 
1 1 1   20   22    7 o   16.383   2.0698   2.7816   0.6609   2.4883   0.9348   3.0747   0.9344   15.354   3.1524   17.412   2.6832 -2.057461 4.139696 
1 1 1   20   22    8 o   56.595   0.7502   32.090   0.8490   32.756   1.2161   31.456   1.1857   57.167   1.0637   56.022   1.0583 1.145157 1.500437 
1 1 1   20   22    9 o   50.929   0.7652   26.004   0.7775   25.982   1.1407   26.022   1.0625   50.905   1.1204   50.954   1.0426 -0.4824829E-01 1.530457 
1 1 1   20   22   10 o   24.387   1.3069   6.0186   0.6332   6.7989   0.8947   5.2353   0.8964   25.990   1.7213   22.784   1.9672 3.206139 2.613900 
1 1 1   20   22   11 o   7.2544   2.2038  -0.1191   0.5952   0.2674   0.8183  -0.5533   0.8673   7.9826   3.2509   6.5261   2.9763 1.456549 4.407580 
1 1 1   20   22   12 o   20.005   1.5146   4.0720   0.6020   4.4508   0.8345   3.6611   0.8693   20.996   1.9874   19.013   2.2860 1.982668 3.029115 
1 1 1   20   22   13 o   8.4092   2.2993   0.3899   0.5787   0.8557   0.8106  -0.0944   0.8266   9.6432   3.3855   7.1752   3.1121 2.467971 4.598560 
1 1 1   20   22   14 o   81.253   0.6681   66.164   1.0856   67.746   1.5479   64.632   1.5229   82.210   0.9414   80.297   0.9483 1.912735 1.336251 
1 1 1   20   22   15 o   9.8397   2.3123   0.9272   0.5517   1.2891   0.7631   0.5311   0.7984   11.080   3.2403   8.5997   3.2996 2.480049 4.624598 
1 1 1   20   22   16 o   40.781   0.7565   16.738   0.6144   17.354   0.8408   16.032   0.9000   41.596   1.0106   39.966   1.1259 1.629269 1.512980 
1 1 1   20   22   17 o   33.957   0.8606   11.471   0.5778   10.893   0.7540   12.294   0.8992   32.940   1.1445   34.975   1.2855 -2.034927 1.721212 
1 1 1   20   22   18 o   15.136   1.6048   2.3267   0.4834   2.3131   0.6510   2.3434   0.7216   15.099   2.1557   15.174   2.3779 -0.7504654E-01 3.209633 
1 1 1   20   22   19 o   26.382   0.9400   7.0084   0.4943   7.0904   0.6743   6.9130   0.7268   26.556   1.2696   26.208   1.3866 0.3479824 1.880068 
1 1 1   20   22   20 o   26.357   0.9159   6.9243   0.4805   6.2510   0.6439   7.7705   0.7219   24.926   1.2917   27.789   1.2988 -2.863739 1.831784 
1 1 1   20   22   21 o   50.516   0.6017   25.599   0.6072   25.687   0.8390   25.502   0.8798   50.611   0.8288   50.420   0.8724 0.1912079 1.203388 
1 1 1   20   22   22 o   19.003   1.1296   3.7124   0.4220   4.2858   0.5806   3.0698   0.6146   20.609   1.4085   17.397   1.7663 3.211784 2.259170 
1 1 1   20   22   23 o   26.906   0.7935   7.2817   0.4265   7.2347   0.5880   7.3338   0.6195   26.818   1.0963   26.994   1.1474 -0.1755066 1.587007 
1 1 1   20   22   24 o   6.7451   1.8836   0.2821   0.3755   0.3202   0.5108   0.2374   0.5538   6.7894   2.6315   6.7008   2.6956 0.8854055E-01 3.767151 
1 1 1   20   22   25 o   19.948   0.9505   4.0154   0.3787   3.9303   0.5202   4.1113   0.5524   19.727   1.3185   20.168   1.3694 -0.4411488 1.900992 
1 1 1   20   22   26 o   29.727   0.6550   8.8898   0.3885   8.9489   0.5323   8.8224   0.5684   29.839   0.8919   29.616   0.9596 0.2234440 1.310079 
1 1 1   20   22   27 o   26.849   0.6847   7.2437   0.3671   7.0390   0.5025   7.4780   0.5376   26.446   0.9500   27.252   0.9863 -0.8053894 1.369420 
1 1 1   20   22   28 o   27.920   0.6279   7.8205   0.3497   7.5488   0.4746   8.1433   0.5172   27.395   0.8661   28.445   0.9092 -1.049856 1.255702 
1 1 1   20   22   29 o   25.898   0.6445   6.7564   0.3320   6.7770   0.4475   6.7311   0.4952   25.951   0.8622   25.844   0.9581 0.1069832 1.288934 
1 1 1   20   22   30 o   15.039   1.0195   2.3151   0.3034   2.3806   0.4042   2.2306   0.4590   15.307   1.3205   14.772   1.5536 0.5349274 2.038949 
1 1 1   20   22   31 o   12.093   1.1900   1.4980   0.2858   1.4444   0.3794   1.5682   0.4345   11.862   1.5993   12.325   1.7627 -0.4634914 2.380088 
1 1 1   20   22   32 o   12.354   1.0941   1.5489   0.2685   1.3797   0.3558   1.7729   0.4092   11.584   1.5357   13.125   1.5588 -1.541719 2.188224 
1 1 1   20   22   33 o   5.6609   1.5463   0.2426   0.2473   0.2236   0.3291   0.2672   0.3749   5.4631   2.1134   5.8586   2.2579 -0.3955178 3.092608 
1 1 1   20   22   34 o   11.165   1.1009   1.3098   0.2414   1.4349   0.3237   1.1528   0.3625   11.819   1.3694   10.512   1.7242 1.306787 2.201843 
1 1 1   20   22   35 o   10.431   1.2427   1.2138   0.2420   1.5099   0.3259   0.8499   0.3612   12.111   1.3455   8.7504   2.0898 3.360481 2.485475 
1 1 1   20   22   36 o   12.955   0.8651   1.7624   0.2188   1.9918   0.2933   1.4747   0.3285   13.973   1.0494   11.938   1.3757 2.034619 1.730225 
1 1 1   20   22   37 o   5.9819   1.4070   0.3487   0.2035   0.1944   0.2728   0.5425   0.3056   4.9799   1.9245   6.9839   2.0531 -2.003941 2.814039 
1 1 1   20   22   38 o   9.9944   0.9733   1.0526   0.1923   1.1239   0.2594   0.9656   0.2865   10.412   1.2458   9.5765   1.4956 0.8357811 1.946505 
1 1 1   20   22   39 o   12.461   0.6747   1.5992   0.1667   1.6460   0.2238   1.5409   0.2499   12.690   0.8819   12.232   1.0213 0.4572554 1.349383 
1 1 1   20   22   40 o   4.9957   1.3268   0.2316   0.1767   0.2551   0.2806   0.2161   0.2276   5.2005   1.9674   4.7909   1.7807 0.4095583 2.653587 
1 1 1   20   22   41 o   12.248   0.6198   1.5285   0.1509   1.4183   0.2003   1.6731   0.2295   11.752   0.8520   12.744   0.9005 -0.9923153 1.239689 
1 1 1   20   22   42 o   6.1988   1.1413   0.4395   0.1427   0.3979   0.1929   0.4897   0.2120   5.8843   1.5983   6.5133   1.6296 -0.6289978 2.282572 
1 1 1   20   22   43 o   7.3579   1.0065   0.6184   0.1419   0.6839   0.1863   0.5279   0.2190   8.0054   1.1639   6.7104   1.6425 1.295003 2.013087 
1 1 1   20   22   44 o   11.324   0.6034   1.3344   0.1366   1.3173   0.1907   1.3524   0.1958   11.253   0.8475   11.395   0.8591 -0.1427002 1.206736 
1 1 1   20   22   45 o   3.4268   1.0299   0.0238   0.1275  -0.0716   0.1774   0.1256   0.1833   2.9554   1.3473   3.8982   1.5581 -0.9428129 2.059851 
1 1 1   20   22   46 o   3.1248   0.9489   0.0273   0.1058   0.0227   0.1403   0.0334   0.1611   3.0137   1.2942   3.2358   1.3881 -0.2221282 1.897844 
1 1 1   20   22   47 o   8.0762   0.5761   0.6854   0.0924   0.6577   0.1228   0.7216   0.1404   7.9090   0.7761   8.2433   0.8515 -0.3342986 1.152145 
1 1 1   20   22   48 o   4.1062   0.9078   0.2040   0.0849   0.2450   0.1139   0.1526   0.1275   4.5245   1.2275   3.6879   1.3377 0.8365073 1.815554 
1 1 1   20   22   49 o   3.9548   0.8106   0.1860   0.0816   0.3129   0.1091   0.0247   0.1230   5.1525   1.0920   2.7572   1.1982 2.395338 1.621184 
1 1 1   20   22   50 o   2.4106   0.7543  -0.0251   0.0765   0.0526   0.1035  -0.1187   0.1135   2.7726   1.1466   2.0487   0.9805 0.7238808 1.508686 
1 1 1   20   22   51 o   5.6928   0.6247   0.3699   0.0666   0.4378   0.0897   0.2864   0.0995   6.4242   0.6978   4.9614   1.0364 1.462763 1.249411 
1 1 1   20   22   52 o   5.8158   0.5476   0.3677   0.0627   0.4199   0.0867   0.3104   0.0909   6.2962   0.6884   5.3354   0.8517 0.9608431 1.095127 
1 1 1   20   22   53 o   2.3993   0.7169   0.0176   0.0621   0.0609   0.0790  -0.0528   0.1007   2.6450   1.0327   2.1535   0.9947 0.4914954 1.433863 
1 1 1   20   22   54 o   2.0459   0.6431  -0.0139   0.0534   0.0049   0.0725  -0.0362   0.0790   2.1289   0.9224   1.9630   0.8962 0.1659482 1.286114 
1 1 1   20   22   55 o   5.4668   0.4106   0.3110   0.0447   0.3074   0.0600   0.3155   0.0669   5.4427   0.5508   5.4910   0.6092 -0.4824162E-01 0.8212925 
1 1 1   20   22   56 o   3.7139   0.6042   0.1554   0.0440   0.1392   0.0613   0.1726   0.0633   3.5020   0.8762   3.9258   0.8321 -0.4237397 1.208332 
1 1 1   20   22   57 o   5.4993   0.3809   0.3204   0.0407   0.3521   0.0533   0.2765   0.0628   5.8585   0.4552   5.1400   0.6109 0.7184768 0.7618444 
1 1 1   20   22   58 o   2.0845   0.6266   0.0107   0.0460   0.0275   0.0648  -0.0064   0.0654   2.2144   0.9104   1.9546   0.8612 0.2598280 1.253206 
1 1 1   20   22   59 o   2.8460   0.6368   0.0897   0.0406   0.0946   0.0584   0.0852   0.0564   2.9093   0.9065   2.7827   0.8947 0.1266050 1.273638 
1 1 1   20   23    0 o   27.581   1.1118   7.7049   0.8615   7.7049   0.8615   7.7049   0.8615   27.581   1.5724   27.581   1.5724 0.000000 0.000000 
1 1 1   20   23    1 o   30.975   0.9510   9.6424   0.5889   9.5086   0.8414   9.7710   0.8246   30.762   1.3676   31.189   1.3220 -0.4263878 1.902086 
1 1 1   20   23    2 o   64.112   0.6420   41.183   0.8231   41.687   1.1757   40.699   1.1526   64.496   0.9115   63.728   0.9043 0.7679482 1.283961 
1 1 1   20   23    3 o   38.329   0.8941   14.852   0.6716   15.280   0.8741   14.234   1.0493   39.026   1.1199   37.633   1.3941 1.392937 1.788216 
1 1 1   20   23    4 o   8.9700   2.3128   0.6831   0.5408   0.7672   0.7527   0.5934   0.7775   9.2090   3.2594   8.7310   3.2822 0.4779987 4.625648 
1 1 1   20   23    5 o   18.635   1.4857   3.5176   0.5528   3.5946   0.7660   3.4339   0.7987   18.855   2.0313   18.415   2.1686 0.4404812 2.971378 
1 1 1   20   23    6 o   38.457   0.8887   14.674   0.6778   13.548   0.8912   16.219   1.0440   36.733   1.2131   40.181   1.2991 -3.447155 1.777415 
1 1 1   20   23    7 o   9.6055   2.3341   0.8723   0.5455   1.0204   0.7598   0.7147   0.7835   10.093   3.2862   9.1180   3.3156 0.9749794 4.668244 
1 1 1   20   23    8 o   47.176   0.7279   22.315   0.6866   22.665   0.9840   21.984   0.9586   47.535   1.0351   46.817   1.0238 0.7183037 1.455827 
1 1 1   20   23    9 o   14.529   2.0232   2.2346   0.5653   2.2695   0.7732   2.1946   0.8286   14.682   2.7352   14.376   2.9819 0.3061323 4.046327 
1 1 1   20   23   10 o   58.893   0.6697   34.753   0.7881   35.291   1.1423   34.264   1.0886   59.325   0.9628   58.460   0.9311 0.8650398 1.339348 
1 1 1   20   23   11 o   66.566   0.6565   44.415   0.8738   43.995   1.2196   44.859   1.2526   66.244   0.9205   66.888   0.9363 -0.6439514 1.313029 
1 1 1   20   23   12 o   37.799   0.8150   14.341   0.6158   13.683   0.8618   15.027   0.8802   36.912   1.1674   38.686   1.1376 -1.774117 1.630006 
1 1 1   20   23   13 o   48.011   0.6973   23.035   0.6652   23.868   1.0070   22.389   0.8861   48.772   1.0323   47.251   0.9376 1.520882 1.394576 
1 1 1   20   23   14 o   30.442   0.8478   9.3244   0.5155   9.6579   0.7197   8.9730   0.7387   31.007   1.1606   29.878   1.2361 1.128788 1.695594 
1 1 1   20   23   15 f   7.4496   2.0210   0.2468   0.4565  -0.2293   0.6274   0.7828   0.6657   5.8865   2.6225   9.0127   3.0759 -3.126215 4.042095 
1 1 1   20   23   16 o   13.420   1.8214   1.8915   0.4769   2.0156   0.6531   1.7497   0.6980   14.048   2.3245   12.792   2.8048 1.256419 3.642779 
1 1 1   20   23   17 o   26.947   0.9825   7.3442   0.5199   7.4434   0.6766   7.2012   0.8123   27.192   1.2441   26.702   1.5210 0.4899044 1.965003 
1 1 1   20   23   18 o   10.651   2.0703   1.2160   0.4538   1.1909   0.6222   1.2445   0.6632   10.537   2.8740   10.764   2.9807 -0.2277670 4.140567 
1 1 1   20   23   19 o   41.725   0.6607   17.485   0.5510   17.503   0.7648   17.467   0.7944   41.750   0.9159   41.701   0.9525 0.4952621E-01 1.321440 
1 1 1   20   23   20 o   31.706   0.7533   10.098   0.4774   9.6888   0.6610   10.544   0.6901   31.036   1.0649   32.376   1.0658 -1.340544 1.506652 
1 1 1   20   23   21 o   15.943   1.2990   2.5880   0.4127   2.5721   0.5599   2.6070   0.6108   15.901   1.7604   15.985   1.9106 -0.8338928E-01 2.598002 
1 1 1   20   23   22 o   5.9886   1.7795   0.0667   0.3651   0.1987   0.4962  -0.0892   0.5392   6.2906   2.5430   5.6867   2.4900 0.6039333 3.559055 
1 1 1   20   23   23 o   6.2622   1.7813   0.1731   0.3471  -0.0036   0.4702   0.3849   0.5147   5.5179   2.3694   7.0064   2.6605 -1.488532 3.562621 
1 1 1   20   23   24 o   6.7451   1.7293   0.2470   0.3375  -0.1892   0.4563   0.7736   0.5014   4.9337   2.2163   8.5566   2.6552 -3.622899 3.458622 
1 1 1   20   23   25 o   12.019   1.4502   1.5142   0.3409   1.5730   0.4796   1.4542   0.4847   12.360   1.9402   11.678   2.1561 0.6818552 2.900495 
1 1 1   20   23   26 o   30.214   0.6020   9.1987   0.3624   9.3567   0.4941   9.0148   0.5331   30.504   0.8100   29.924   0.8908 0.5798836 1.203942 
1 1 1   20   23   27 o   33.613   0.6061   11.374   0.4057   11.388   0.6028   11.361   0.5485   33.622   0.8964   33.604   0.8162 0.1872253E-01 1.212269 
1 1 1   20   23   28 o   22.094   0.7181   4.9254   0.3152   4.8688   0.4207   4.9978   0.4757   21.963   0.9578   22.226   1.0702 -0.2634068 1.436237 
1 1 1   20   23   29 o   11.128   1.3086   1.3070   0.2809   1.3188   0.3713   1.2913   0.4297   11.308   1.6417   10.948   2.0384 0.3602343 2.617283 
1 1 1   20   23   30 o   30.110   0.5198   9.1254   0.3115   9.0850   0.4198   9.1750   0.4646   30.046   0.6986   30.174   0.7699 -0.1279163 1.039567 
1 1 1   20   23   31 o   12.205   1.0809   1.5519   0.2603   1.6387   0.3477   1.4412   0.3927   12.634   1.3760   11.777   1.6673 0.8570013 2.161774 
1 1 1   20   23   32 o   10.310   1.2945   1.2119   0.2476   1.5338   0.3282   0.7868   0.3772   12.216   1.3433   8.4047   2.2132 3.811331 2.588935 
1 1 1   20   23   33 o   10.535   1.0896   1.1547   0.2284   1.1489   0.3080   1.1618   0.3406   10.526   1.4628   10.544   1.6152 -0.1782322E-01 2.179182 
1 1 1   20   23   34 o   18.155   0.7940   3.4686   0.2728   3.0571   0.4510   3.7061   0.3426   17.204   1.3106   19.105   0.8967 -1.900574 1.588047 
1 1 1   20   23   35 o   12.442   0.7850   1.5820   0.1945   1.5247   0.2610   1.6535   0.2915   12.201   1.0697   12.682   1.1492 -0.4813719 1.570053 
1 1 1   20   23   36 o   9.5699   1.0223   1.0291   0.1787   1.3282   0.2423   0.6725   0.2646   11.365   1.0661   7.7750   1.7446 3.589848 2.044562 
1 1 1   20   23   37 o   8.8476   1.0905   0.8881   0.1791   1.0199   0.2314   0.6912   0.2829   9.9013   1.1685   7.7938   1.8416 2.107471 2.181051 
1 1 1   20   23   38 o   6.7735   1.1962   0.5218   0.1640   0.3982   0.2315   0.6464   0.2325   5.9336   1.7968   7.6134   1.5796 -1.679772 2.392411 
1 1 1   20   23   39 o   16.403   0.4900   2.7402   0.1607   2.8176   0.2271   2.6625   0.2275   16.640   0.6824   16.167   0.7035 0.4733620 0.9800998 
1 1 1   20   23   40 o   13.850   0.5191   1.9646   0.1429   1.9753   0.1923   1.9514   0.2136   13.910   0.6913   13.790   0.7745 0.1204948 1.038167 
1 1 1   20   23   41 o   4.3739   1.1408   0.1785   0.1323   0.1128   0.1742   0.2681   0.2034   3.8333   1.5230   4.9146   1.6987 -1.081279 2.281499 
1 1 1   20   23   42 o   5.3357   1.1202   0.3224   0.1269   0.2630   0.1639   0.4113   0.2005   4.7949   1.5230   5.8764   1.6430 -1.081472 2.240305 
1 1 1   20   23   43 o   6.7853   0.8437   0.5064   0.1115   0.5001   0.1501   0.5141   0.1664   6.8189   1.1009   6.7517   1.2788 0.6728792E-01 1.687374 
1 1 1   20   23   44 o   7.3161   0.7820   0.5812   0.1143   0.5938   0.1602   0.5682   0.1633   7.4098   1.0807   7.2224   1.1305 0.1874571 1.563938 
1 1 1   20   23   45 o   6.2717   0.8246   0.4409   0.1012   0.3982   0.1386   0.4897   0.1480   5.8774   1.2195   6.6661   1.1102 -0.7886677 1.649164 
1 1 1   20   23   46 o   7.9410   0.5773   0.6680   0.0897   0.6508   0.1149   0.6947   0.1434   7.8606   0.7311   8.0215   0.8937 -0.1609764 1.154643 
1 1 1   20   23   47 o   7.5265   0.6614   0.6269   0.0993   0.6706   0.1394   0.5820   0.1413   7.8263   0.8906   7.2267   0.9779 0.5995746 1.322700 
1 1 1   20   23   48 o   4.8105   0.8442   0.2858   0.0822   0.2214   0.1197   0.3432   0.1131   4.2088   1.2954   5.4121   1.0828 -1.203275 1.688329 
1 1 1   20   23   49 o   2.7453   0.7969   0.0517   0.0700   0.0341   0.0947   0.0730   0.1039   2.5711   1.0818   2.9194   1.1704 -0.3482909 1.593774 
1 1 1   20   23   50 o   3.4571   0.8128   0.1397   0.0658   0.1490   0.0918   0.1298   0.0944   3.5524   1.1411   3.3618   1.1578 0.1905608 1.625659 
1 1 1   20   23   51 o   3.9814   0.7340   0.1864   0.0589   0.1894   0.0791   0.1826   0.0882   4.0410   0.9864   3.9219   1.0873 0.1190896 1.468061 
1 1 1   20   23   52 o   3.9150   0.6899   0.1777   0.0537   0.1814   0.0723   0.1732   0.0802   3.9835   0.9250   3.8464   1.0238 0.1371069 1.379785 
1 1 1   20   23   53 o   4.3134   0.6182   0.2135   0.0508   0.2360   0.0653   0.1788   0.0811   4.7194   0.6915   3.9074   1.0249 0.8120375 1.236395 
1 1 1   20   23   54 o   3.0535   0.6814   0.1028   0.0478   0.0712   0.0663   0.1371   0.0689   2.6590   0.9646   3.4479   0.9628 -0.7888575 1.362854 
1 1 1   20   23   55 o   4.5885   0.4342   0.2197   0.0395   0.2148   0.0521   0.2262   0.0604   4.5424   0.5735   4.6347   0.6520 -0.9223938E-01 0.8683590 
1 1 1   20   23   56 o   2.2348   0.6232   0.0375   0.0411   0.0433   0.0583   0.0319   0.0580   2.2934   0.8887   2.1761   0.8738 0.1173072 1.246334 
1 1 1   20   23   57 o   3.6442   0.5149   0.1573   0.0364   0.2184   0.0485   0.0788   0.0550   4.5939   0.5282   2.6945   0.8841 1.899411 1.029835 
1 1 1   20   24    0 o   30.230   0.8632   9.2049   0.7355   9.2049   0.7355   9.2049   0.7355   30.230   1.2208   30.230   1.2208 0.000000 0.000000 
1 1 1   20   24    1 o   26.602   0.9874   7.1446   0.5224   7.3687   0.7092   6.8788   0.7725   27.070   1.3100   26.135   1.4778 0.9350529 1.974851 
1 1 1   20   24    2 o   13.779   1.7463   1.9661   0.4703   1.7954   0.6565   2.1460   0.6741   13.037   2.6101   14.522   2.3209 -1.485254 3.492679 
1 1 1   20   24    3 o   26.018   1.0269   6.8081   0.5340   6.5502   0.7403   7.0878   0.7711   25.505   1.4513   26.531   1.4532 -1.025770 2.053802 
1 1 1   20   24    4 o   10.601   2.1235   1.1900   0.4798   1.4633   0.6666   0.8962   0.6911   11.708   2.8662   9.4945   3.1341 2.213365 4.247066 
1 1 1   20   24    5 o   17.008   1.3928   2.9421   0.4718   3.0920   0.6492   2.7744   0.6866   17.482   1.8569   16.535   2.0763 0.9461040 2.785526 
1 1 1   20   24    6 o   41.085   0.6839   16.903   0.5609   16.445   0.7662   17.432   0.8234   40.489   0.9462   41.680   0.9878 -1.190853 1.367816 
1 1 1   20   24    7 o   30.673   0.8624   9.4511   0.5263   9.3825   0.7081   9.5359   0.7867   30.557   1.1587   30.790   1.2776 -0.2327271 1.724726 
1 1 1   20   24    8 o   6.5195   1.9758  -0.0073   0.4609   0.0551   0.6330  -0.0778   0.6723   6.5861   2.7855   6.4528   2.8029 0.1332579 3.951595 
1 1 1   20   24    9 o   45.079   0.6453   20.386   0.5817   19.846   0.8187   20.936   0.8265   44.474   0.9204   45.683   0.9047 -1.208443 1.290579 
1 1 1   20   24   10 o   39.386   0.7013   15.577   0.5524   15.421   0.7828   15.732   0.7797   39.189   0.9987   39.583   0.9848 -0.3944206 1.402627 
1 1 1   20   24   11 o   29.345   0.8588   8.6765   0.5032   9.2719   0.7120   8.0825   0.7112   30.358   1.1727   28.332   1.2550 2.026300 1.717668 
1 1 1   20   24   12 o   7.0996   2.0381   0.2386   0.4526   0.2736   0.6403   0.2037   0.6399   7.2010   2.8979   6.9981   2.8665 0.2029648 4.076109 
1 1 1   20   24   13 o   29.125   0.8495   8.4966   0.4935   7.8842   0.6696   9.2245   0.7301   27.983   1.1965   30.266   1.2061 -2.283428 1.698920 
1 1 1   20   24   14 o   18.542   1.2684   3.5026   0.4686   3.1641   0.6641   3.8384   0.6613   17.633   1.8832   19.452   1.6999 -1.819613 2.536885 
1 1 1   20   24   15 o   38.131   0.6874   14.611   0.5242   14.603   0.7382   14.619   0.7445   38.122   0.9682   38.141   0.9760 -0.1916122E-01 1.374754 
1 1 1   20   24   16 o   31.307   0.7704   9.8653   0.4824   9.7513   0.6825   9.9790   0.6818   31.125   1.0964   31.489   1.0826 -0.3638020 1.540823 
1 1 1   20   24   17 o   25.517   0.9001   6.6010   0.4561   7.5077   0.6457   5.6982   0.6444   27.289   1.1831   23.744   1.3569 3.545111 1.800260 
1 1 1   20   24   18 o   18.588   1.0236   3.4782   0.3793   3.1582   0.5141   3.8602   0.5618   17.654   1.4561   19.521   1.4390 -1.866777 2.047203 
1 1 1   20   24   19 o   13.420   1.3339   1.8315   0.3568   1.6739   0.4816   2.0231   0.5311   12.785   1.8834   14.054   1.8894 -1.269328 2.667814 
1 1 1   20   24   20 o   24.797   0.7432   6.1979   0.3680   6.1872   0.5068   6.2098   0.5354   24.780   1.0225   24.814   1.0788 -0.3453636E-01 1.486370 
1 1 1   20   24   21 o   34.537   0.5863   12.004   0.4045   12.325   0.5639   11.663   0.5806   35.019   0.8051   34.055   0.8524 0.9638596 1.172552 
1 1 1   20   24   22 o   6.9221   1.8306   0.4033   0.3408   0.4142   0.4661   0.3907   0.4997   6.9081   2.5522   6.9360   2.6251 -0.2788830E-01 3.661253 
1 1 1   20   24   23 o   12.426   1.3322   1.5933   0.3284   1.5985   0.4383   1.5866   0.4959   12.474   1.7569   12.378   2.0031 0.9585190E-01 2.664424 
1 1 1   20   24   24 o   8.0303   1.8316   0.6798   0.3362   0.7505   0.4559   0.5956   0.4978   8.3474   2.5203   7.7132   2.6583 0.6341238 3.663127 
1 1 1   20   24   25 o   9.8512   1.7003   1.0750   0.3364   1.3184   0.4711   0.8218   0.4805   11.028   2.2140   8.6749   2.5810 2.352708 3.400551 
1 1 1   20   24   26 o   10.426   1.5210   1.2033   0.3082   1.4043   0.4100   0.9424   0.4672   11.638   1.7615   9.2135   2.4801 2.424474 3.042009 
1 1 1   20   24   27 o   16.303   0.9184   2.7412   0.2959   2.9247   0.3983   2.5151   0.4421   16.949   1.1749   15.656   1.4118 1.293244 1.836722 
1 1 1   20   24   28 o   13.790   1.0528   1.9598   0.2863   1.9544   0.3750   1.9673   0.4432   13.802   1.3586   13.778   1.6085 0.2450466E-01 2.105509 
1 1 1   20   24   29 o   16.079   0.8493   2.6586   0.2700   2.7714   0.3608   2.5150   0.4071   16.498   1.0935   15.659   1.2997 0.8392830 1.698532 
1 1 1   20   24   30 f   7.9481   1.4811   0.6901   0.2401   0.5524   0.3230   0.8601   0.3590   7.0960   2.1173   8.8002   2.0717 -1.704203 2.962260 
1 1 1   20   24   31 o   19.213   0.5854   3.7402   0.2236   3.7545   0.3003   3.7225   0.3347   19.268   0.7794   19.158   0.8736 0.1097279 1.170757 
1 1 1   20   24   32 o   7.4545   1.2818   0.6320   0.1936   0.7999   0.2614   0.4281   0.2881   8.6109   1.5768   6.2981   2.0213 2.312857 2.563580 
1 1 1   20   24   33 o   8.0063   1.3942   0.7175   0.2168   0.7431   0.3541   0.7022   0.2743   8.0531   2.1552   7.9594   1.7693 0.9362698E-01 2.788381 
1 1 1   20   24   34 o   16.977   0.5588   2.9447   0.1882   3.0538   0.2535   2.8107   0.2809   17.350   0.7305   16.604   0.8459 0.7454300 1.117693 
1 1 1   20   24   35 o   9.5388   0.8946   0.9611   0.1692   1.0167   0.2297   0.8951   0.2502   9.8774   1.1629   9.2001   1.3598 0.6772594 1.789240 
1 1 1   20   24   36 f   11.844   0.7162   1.4294   0.1662   1.3431   0.2121   1.5669   0.2676   11.420   0.9284   12.268   1.0909 -0.8472080 1.432461 
1 1 1   20   24   37 o   4.5738   1.2009   0.1993   0.1482   0.2485   0.2032   0.1434   0.2166   4.8536   1.6959   4.2939   1.7008 0.5596552 2.401794 
1 1 1   20   24   38 o   7.4080   1.0153   0.6095   0.1472   0.5392   0.2074   0.6810   0.2090   6.8679   1.5472   7.9482   1.3151 -1.080369 2.030595 
1 1 1   20   24   39 o   4.2205   1.1314   0.1685   0.1315   0.1889   0.1782   0.1442   0.1949   4.3208   1.5803   4.1202   1.6194 0.2006326 2.262710 
1 1 1   20   24   40 o   3.3499   1.0177   0.0267   0.1224   0.0186   0.1659   0.0363   0.1812   3.2491   1.4016   3.4508   1.4759 -0.2016671 2.035423 
1 1 1   20   24   41 o   4.9188   0.8976   0.2730   0.1195   0.4961   0.1530  -0.0755   0.1912   6.7775   1.1287   3.0600   1.3961 3.717512 1.795240 
1 1 1   20   24   42 o   7.3431   0.7415   0.5785   0.1078   0.5649   0.1422   0.5969   0.1653   7.2763   0.9770   7.4098   1.1156 -0.1335325 1.482947 
1 1 1   20   24   43 o   4.3748   0.9757   0.2183   0.0967   0.1595   0.1291   0.2934   0.1460   3.8138   1.3500   4.9357   1.4090 -1.121861 1.951352 
1 1 1   20   24   44 o   11.411   0.4121   1.3499   0.0936   1.4845   0.1319   1.2132   0.1329   12.007   0.5493   10.815   0.6145 1.191880 0.8242716 
1 1 1   20   24   45 o   3.0167   0.8721   0.0695   0.0834   0.0483   0.1140   0.0940   0.1225   2.8384   1.1903   3.1950   1.2748 -0.3565621 1.744112 
1 1 1   20   24   46 o   5.8327   0.7075   0.3849   0.0808   0.3665   0.1101   0.4066   0.1191   5.6458   1.0118   6.0196   0.9891 -0.3737946 1.414918 
1 1 1   20   24   47 f   5.1515   0.7875   0.3152   0.0783   0.3209   0.1037   0.3077   0.1192   5.2719   1.0201   5.0310   1.2001 0.2409711 1.575066 
1 1 1   20   24   48 o   2.6218   0.7815   0.0360   0.0698   0.0408   0.0934   0.0299   0.1051   2.6072   1.0844   2.6364   1.1257 -0.2921820E-01 1.563072 
1 1 1   20   24   49 o   2.6514   0.7798   0.0417   0.0686   0.0248   0.0951   0.0600   0.0991   2.5129   1.0718   2.7899   1.1330 -0.2769964 1.559631 
1 1 1   20   24   50 o   4.6014   0.7285   0.2474   0.0654   0.2395   0.0953   0.2543   0.0898   4.5051   1.0714   4.6976   0.9875 -0.1924195 1.457076 
1 1 1   20   24   51 o   4.8073   0.5574   0.2497   0.0521   0.2130   0.0706   0.2936   0.0771   4.3703   0.8380   5.2444   0.7352 -0.8740582 1.114772 
1 1 1   20   24   52 o   2.0149   0.6316  -0.0104   0.0505  -0.0117   0.0682  -0.0088   0.0751   1.9586   0.8693   2.0713   0.9166 -0.1126834 1.263248 
1 1 1   20   24   53 o   2.0411   0.6395  -0.0106   0.0514  -0.0211   0.0685   0.0029   0.0777   1.9019   0.8563   2.1803   0.9500 -0.2784729 1.278998 
1 1 1   20   24   54 o   3.4446   0.6244   0.1349   0.0432   0.1369   0.0610   0.1329   0.0612   3.4714   0.8780   3.4179   0.8879 0.5352378E-01 1.248708 
1 1 1   20   24   55 o   2.0402   0.6021   0.0149   0.0415  -0.0059   0.0590   0.0353   0.0585   1.8652   0.8201   2.2152   0.8816 -0.3499478 1.204117 
1 1 1   20   24   56 o   1.7078   0.5407  -0.0156   0.0377  -0.0148   0.0493  -0.0165   0.0583   1.6381   0.7324   1.7775   0.7956 -0.1394684 1.081386 
1 1 1   20   25    0 o   19.779   1.0854   4.0042   0.6000   4.0042   0.6000   4.0042   0.6000   19.779   1.5350   19.779   1.5350 0.000000 0.000000 
1 1 1   20   25    1 o   31.472   0.7416   9.9539   0.4667   10.257   0.6669   9.6629   0.6533   31.942   1.0440   31.001   1.0536 0.9405613 1.483231 
1 1 1   20   25    2 o   32.874   0.8065   10.839   0.5199   10.691   0.6701   11.062   0.8241   32.612   1.0273   33.135   1.2435 -0.5227242 1.612990 
1 1 1   20   25    3 o   33.250   0.7254   11.122   0.4820   11.491   0.6768   10.742   0.6867   33.814   1.0007   32.687   1.0504 1.127831 1.450801 
1 1 1   20   25    4 o   27.986   0.8436   7.8841   0.4720   8.0754   0.6764   7.7024   0.6591   28.317   1.1943   27.656   1.1916 0.6612453 1.687103 
1 1 1   20   25    5 o   36.075   0.6726   13.086   0.4847   13.387   0.6745   12.764   0.6970   36.509   0.9237   35.641   0.9779 0.8677635 1.345177 
1 1 1   20   25    6 o   11.390   1.8558   1.4029   0.4190   1.7700   0.5924   1.0354   0.5928   12.927   2.3804   9.8523   2.8479 3.075052 3.711693 
1 1 1   20   25    7 o   20.233   1.0852   4.1282   0.4356   4.0250   0.5772   4.2647   0.6638   19.954   1.4463   20.512   1.6182 -0.5577698 2.170323 
1 1 1   20   25    8 o   38.894   0.6278   15.201   0.4879   15.482   0.6796   14.903   0.7009   39.269   0.8653   38.519   0.9098 0.7499352 1.255550 
1 1 1   20   25    9 o   15.281   1.2913   2.3609   0.3927   2.0665   0.5329   2.7109   0.5811   14.239   1.8713   16.323   1.7799 -2.084298 2.582584 
1 1 1   20   25   10 o   8.6734   1.9281   0.7434   0.3849   0.4531   0.5243   1.0826   0.5669   7.3215   2.7066   10.025   2.7469 -2.703774 3.856279 
1 1 1   20   25   11 o   23.388   0.8507   5.5280   0.3970   5.8661   0.5569   5.1785   0.5662   24.124   1.1543   22.651   1.2499 1.473339 1.701327 
1 1 1   20   25   12 o   19.272   0.9913   3.7508   0.3816   3.5644   0.5244   3.9606   0.5563   18.765   1.3973   19.779   1.4064 -1.013756 1.982507 
1 1 1   20   25   13 o   10.614   1.7576   1.2119   0.3671   1.0736   0.5053   1.3665   0.5343   9.9630   2.5301   11.265   2.4402 -1.301822 3.515116 
1 1 1   20   25   14 o   15.571   1.2291   2.4812   0.3816   2.6947   0.5383   2.2656   0.5409   16.261   1.6553   14.881   1.8172 1.379207 2.458146 
1 1 1   20   25   15 o   6.4423   1.8174   0.2099   0.3593   0.0183   0.4923   0.4284   0.5257   5.6925   2.4337   7.1920   2.6998 -1.499524 3.634822 
1 1 1   20   25   16 o   14.762   1.2405   2.2308   0.3659   2.1033   0.5136   2.3621   0.5214   14.326   1.7925   15.198   1.7153 -0.8714666 2.480935 
1 1 1   20   25   17 o   27.610   0.7508   7.7335   0.4106   8.0238   0.5501   7.3685   0.6169   28.218   0.9747   27.003   1.1423 1.215336 1.501600 
1 1 1   20   25   18 f   27.086   0.7295   7.4083   0.3947   6.9700   0.5573   7.8492   0.5590   26.275   1.0606   27.897   1.0019 -1.622295 1.458974 
1 1 1   20   25   19 o   9.4525   1.7877   0.9737   0.3481   1.1646   0.4992   0.7930   0.4855   10.321   2.4514   8.5841   2.6027 1.736913 3.575435 
1 1 1   20   25   20 o   6.1178   1.7869   0.1561   0.3559   0.1915   0.4974   0.1191   0.5093   6.2019   2.5317   6.0338   2.5224 0.1680470 3.573756 
1 1 1   20   25   21 o   24.164   0.7384   5.9218   0.3558   5.5666   0.5116   6.2546   0.4952   23.448   1.0910   24.881   0.9952 -1.432503 1.476703 
1 1 1   20   25   22 o   5.3407   1.5877   0.0589   0.2935   0.2006   0.3983  -0.1095   0.4343   5.7321   2.2943   4.9494   2.1953 0.7827244 3.175392 
1 1 1   20   25   23 o   21.644   0.7329   4.8035   0.3123   5.1367   0.4161   4.3742   0.4724   22.543   0.9230   20.745   1.1386 1.798002 1.465703 
1 1 1   20   25   24 o   4.8910   1.5040  -0.0213   0.2730  -0.0274   0.3672  -0.0137   0.4082   4.7453   2.0664   5.0367   2.1859 -0.2913404 3.008012 
1 1 1   20   25   25 o   22.460   0.6484   5.0997   0.2907   5.0156   0.3970   5.1968   0.4268   22.268   0.8914   22.652   0.9420 -0.3835812 1.296869 
1 1 1   20   25   26 o   8.9954   1.4384   0.8928   0.2528   0.9140   0.3478   0.8691   0.3680   9.1331   1.9606   8.8576   2.1052 0.2754869 2.876760 
1 1 1   20   25   27 o   9.1093   1.3592   0.9080   0.2383   0.8888   0.3175   0.9328   0.3607   9.0344   1.8210   9.1841   2.0184 -0.1497049 2.718436 
1 1 1   20   25   28 o   5.6114   1.4988   0.2741   0.2302   0.3245   0.2985   0.2001   0.3617   5.7662   2.0516   5.4566   2.1855 0.3095999 2.997522 
1 1 1   20   25   29 o   4.1915   1.2774  -0.1910   0.2153  -0.5161   0.2858   0.2353   0.3274   2.9565   1.4462   5.4265   2.1060 -2.469953 2.554715 
1 1 1   20   25   30 o   4.2008   1.2955  -0.0471   0.2079  -0.1639   0.2802   0.0957   0.3099   3.6667   1.6797   4.7349   1.9727 -1.068231 2.590971 
1 1 1   20   25   31 o   18.208   0.5927   3.4005   0.2142   3.6966   0.2948   3.0695   0.3117   19.078   0.7726   17.338   0.8990 1.740358 1.185420 
1 1 1   20   25   32 o   12.978   0.8045   1.7490   0.2084   1.7399   0.2853   1.7594   0.3050   12.957   1.1011   12.998   1.1733 -0.4179096E-01 1.609083 
1 1 1   20   25   33 o   12.724   0.6815   1.6721   0.1719   1.6952   0.2295   1.6427   0.2594   12.851   0.8931   12.597   1.0297 0.2537966 1.363062 
1 1 1   20   25   34 o   12.573   0.6572   1.6470   0.1634   1.7820   0.2218   1.4867   0.2417   13.177   0.8417   11.969   1.0096 1.208513 1.314423 
1 1 1   20   25   35 o   14.474   0.5666   2.1406   0.1566   2.1146   0.1941   2.1890   0.2650   14.405   0.6737   14.543   0.9111 -0.1383657 1.133110 
1 1 1   20   25   36 o   11.445   0.6178   1.3650   0.1394   1.4096   0.1843   1.3053   0.2130   11.702   0.7875   11.187   0.9520 0.5149212 1.235529 
1 1 1   20   25   37 o   4.7977   1.1427   0.2485   0.1356   0.1397   0.1910   0.3591   0.1925   4.0643   1.6012   5.5310   1.6307 -1.466691 2.285399 
1 1 1   20   25   38 o   7.1952   0.8434   0.5675   0.1179   0.5728   0.1589   0.5611   0.1758   7.3196   1.0858   7.0707   1.2908 0.2489710 1.686726 
1 1 1   20   25   39 o   5.9341   1.0037   0.4114   0.1190   0.5097   0.1701   0.3171   0.1666   6.6908   1.3180   5.1775   1.5141 1.513283 2.007345 
1 1 1   20   25   40 o   8.6360   0.6445   0.7896   0.1090   0.7866   0.1407   0.7941   0.1723   8.6657   0.8119   8.6064   1.0011 0.5928993E-01 1.288940 
1 1 1   20   25   41 o   3.1016   0.9184   0.0454   0.0962   0.0049   0.1304   0.0938   0.1426   2.8029   1.2259   3.4004   1.3679 -0.5974145 1.836819 
1 1 1   20   25   42 o   4.2212   0.9517   0.2174   0.0918   0.2462   0.1206   0.1776   0.1416   4.5213   1.2773   3.9212   1.4113 0.6001108 1.903476 
1 1 1   20   25   43 o   2.2238   0.7400  -0.0926   0.0851  -0.0974   0.1159  -0.0870   0.1253   2.1552   1.0169   2.2923   1.0753 -0.1370895 1.479942 
1 1 1   20   25   44 o   6.4843   0.5974   0.4613   0.0766   0.4928   0.1038   0.4236   0.1136   6.7763   0.7661   6.1922   0.9169 0.5840983 1.194821 
1 1 1   20   25   45 o   2.6116   0.7895   0.0233   0.0736  -0.0059   0.1000   0.0577   0.1085   2.3788   1.0545   2.8445   1.1752 -0.4657013 1.578931 
1 1 1   20   25   46 o   2.9676   0.8128   0.0844   0.0687   0.0835   0.0933   0.0855   0.1015   2.9357   1.1275   2.9994   1.1711 -0.6366467E-01 1.625620 
1 1 1   20   25   47 o   10.069   0.2924   1.0322   0.0587   0.9974   0.0793   1.0743   0.0873   9.8883   0.4009   10.249   0.4258 -0.3612194 0.5848891 
1 1 1   20   25   48 o   2.8546   0.7575   0.0755   0.0599   0.0403   0.0821   0.1156   0.0877   2.5006   1.0259   3.2087   1.1146 -0.7080417 1.514910 
1 1 1   20   25   49 o   3.6304   0.7064   0.1513   0.0580   0.2332   0.0819   0.0688   0.0822   4.5223   0.9373   2.7385   1.0571 1.783820 1.412782 
1 1 1   20   25   50 o   3.8996   0.7067   0.1733   0.0568   0.2410   0.0845   0.1174   0.0767   4.5909   0.9524   3.2082   1.0443 1.382695 1.413399 
1 1 1   20   25   51 o   3.6745   0.6908   0.1566   0.0519   0.1751   0.0733   0.1378   0.0736   3.9015   0.9470   3.4474   1.0060 0.4541399 1.381595 
1 1 1   20   25   52 o   3.7623   0.6693   0.1623   0.0503   0.1769   0.0734   0.1494   0.0692   3.9222   0.9455   3.6024   0.9476 0.3198123 1.338596 
1 1 1   20   25   53 o   2.9844   0.6330   0.0988   0.0422   0.1318   0.0599   0.0663   0.0595   3.4080   0.8748   2.5609   0.9152 0.8471332 1.266068 
1 1 1   20   25   54 o   3.2534   0.5911   0.1188   0.0388   0.1339   0.0562   0.1050   0.0536   3.4530   0.8235   3.0539   0.8483 0.3991714 1.182284 
1 1 1   20   26    0 o   29.483   0.6892   8.7491   0.5733   8.7491   0.5733   8.7491   0.5733   29.483   0.9747   29.483   0.9747 0.000000 0.000000 
1 1 1   20   26    1 o   7.4101   1.8924   0.4659   0.3664   0.2649   0.5003   0.6984   0.5381   6.5179   2.5839   8.3023   2.7655 -1.784471 3.784786 
1 1 1   20   26    2 o   17.730   1.0583   3.1957   0.3744   3.4641   0.5313   2.9310   0.5276   18.481   1.4374   16.980   1.5536 1.501383 2.116577 
1 1 1   20   26    3 o   19.049   1.0061   3.6803   0.3829   3.6901   0.5304   3.6697   0.5534   19.082   1.3899   19.017   1.4550 0.6483841E-01 2.012174 
1 1 1   20   26    4 o   19.147   0.9861   3.7176   0.3768   3.7383   0.5174   3.6941   0.5500   19.212   1.3465   19.081   1.4411 0.1314659 1.972291 
1 1 1   20   26    5 o   44.961   0.5429   20.299   0.4881   20.208   0.6839   20.393   0.6969   44.860   0.7623   45.062   0.7733 -0.2016182 1.085853 
1 1 1   20   26    6 o   18.663   0.9877   3.5142   0.3660   2.9666   0.4999   4.1472   0.5375   17.091   1.4625   20.235   1.3281 -3.143940 1.975499 
1 1 1   20   26    7 o   25.971   0.7593   6.7920   0.3938   6.6179   0.5397   6.9904   0.5760   25.620   1.0533   26.322   1.0940 -0.7025661 1.518650 
1 1 1   20   26    8 o   15.003   1.2630   2.2716   0.3745   2.0969   0.4867   2.5252   0.5863   14.324   1.6989   15.683   1.8693 -1.359208 2.525959 
1 1 1   20   26    9 o   5.6340   1.7034   0.0175   0.3416   0.0875   0.4697  -0.0613   0.4979   5.7691   2.4176   5.4990   2.4004 0.2700920 3.406855 
1 1 1   20   26   10 o   15.447   1.1286   2.4177   0.3463   2.0509   0.4704   2.8512   0.5115   14.165   1.6606   16.729   1.5288 -2.564133 2.257186 
1 1 1   20   26   11 o   23.012   0.7655   5.3554   0.3517   5.5184   0.4874   5.1784   0.5078   23.386   1.0422   22.638   1.1217 0.7478390 1.531086 
1 1 1   20   26   12 o   10.807   1.5313   1.2286   0.3243   0.9244   0.4416   1.5849   0.4779   9.2205   2.3796   12.393   1.9280 -3.172797 3.062575 
1 1 1   20   26   13 o   26.095   0.6721   6.8633   0.3499   6.8537   0.4780   6.8743   0.5135   26.082   0.9163   26.107   0.9834 -0.2435303E-01 1.344108 
1 1 1   20   26   14 o   24.441   0.6968   6.0271   0.3401   6.0231   0.4693   6.0316   0.4937   24.437   0.9602   24.444   1.0099 -0.6202698E-02 1.393525 
1 1 1   20   26   15 o   37.019   0.5215   13.765   0.3859   13.422   0.5346   14.137   0.5575   36.541   0.7316   37.498   0.7433 -0.9574471 1.042942 
1 1 1   20   26   16 o   16.750   0.9584   2.8575   0.3197   2.8377   0.4319   2.8814   0.4754   16.700   1.2930   16.800   1.4149 -0.9976959E-01 1.916740 
1 1 1   20   26   17 o   18.861   0.9237   3.6503   0.3410   3.7547   0.4432   3.4987   0.5341   19.234   1.1521   18.489   1.4443 0.7449245 1.847472 
1 1 1   20   26   18 o   31.331   0.6263   9.9108   0.3924   9.8193   0.5561   10.001   0.5538   31.185   0.8916   31.477   0.8796 -0.2919559 1.252521 
1 1 1   20   26   19 o   10.375   1.6547   1.1916   0.3355   1.1198   0.4672   1.2681   0.4821   10.040   2.3634   10.710   2.3165 -0.6703835 3.309338 
1 1 1   20   26   20 o   6.0140   1.7075   0.2289   0.3138   0.1848   0.4416   0.2738   0.4461   5.8458   2.3856   6.1822   2.4435 -0.3364687 3.414917 
1 1 1   20   26   21 o   5.3293   1.6196   0.0169   0.3124  -0.0775   0.4326   0.1197   0.4516   4.9899   2.2050   5.6686   2.3729 -0.6787043 3.239235 
1 1 1   20   26   22 o   7.4411   1.6559   0.5883   0.2903   0.8400   0.4051   0.3229   0.4161   8.6616   2.2996   6.2205   2.3833 2.441173 3.311854 
1 1 1   20   26   23 o   4.7404   1.4569  -0.0162   0.2582   0.0354   0.3640  -0.0685   0.3663   4.8936   2.0924   4.5872   2.0277 0.3064098 2.913744 
1 1 1   20   26   24 o   15.731   0.8279   2.5428   0.2593   2.2682   0.3667   2.8174   0.3666   14.858   1.2340   16.604   1.1040 -1.745628 1.655774 
1 1 1   20   26   25 o   5.9571   1.4988   0.3458   0.2292   0.2275   0.3335   0.4516   0.3154   5.4298   2.1218   6.4844   2.1174 -1.054588 2.997555 
1 1 1   20   26   26 o   5.2186   1.3790   0.2331   0.1987   0.3314   0.2705   0.1178   0.2929   5.6968   1.9601   4.7404   1.9401 0.9564214 2.757912 
1 1 1   20   26   27 o   10.325   0.9327   1.0876   0.1907   0.9296   0.2507   1.3047   0.2938   9.4502   1.3263   11.200   1.3117 -1.750216 1.865363 
1 1 1   20   26   28 o   4.8020   1.3260   0.1753   0.1843   0.1264   0.2491   0.2344   0.2741   4.4762   1.8049   5.1278   1.9431 -0.6515565 2.652033 
1 1 1   20   26   29 o   11.020   0.8186   1.2741   0.1787   1.3977   0.2456   1.1351   0.2605   11.628   1.0561   10.412   1.2510 1.216891 1.637135 
1 1 1   20   26   30 o   14.872   0.5991   2.2820   0.1767   2.5183   0.2442   2.0226   0.2559   15.714   0.7771   14.031   0.9120 1.682943 1.198142 
1 1 1   20   26   31 o   17.768   0.4895   3.2086   0.1738   3.1431   0.2392   3.2818   0.2529   17.581   0.6802   17.954   0.7042 -0.3730888 0.9790841 
1 1 1   20   26   32 o   5.9328   1.2127   0.4087   0.1527   0.4480   0.2070   0.3618   0.2261   6.2436   1.6375   5.6220   1.7892 0.6215692 2.425375 
1 1 1   20   26   33 o   9.4546   0.8055   0.9512   0.1505   0.9785   0.2000   0.9156   0.2284   9.6577   1.0352   9.2515   1.2345 0.4061766 1.611098 
1 1 1   20   26   34 o   13.459   0.5317   1.8602   0.1417   1.8410   0.1873   1.8859   0.2167   13.404   0.6985   13.514   0.8018 -0.1108665 1.063378 
1 1 1   20   26   35 o   7.7368   0.9029   0.6690   0.1335   0.7224   0.1777   0.5998   0.2022   8.2357   1.0788   7.2380   1.4483 0.9976811 1.805894 
1 1 1   20   26   36 o   6.2134   1.0383   0.4449   0.1273   0.3635   0.1709   0.5459   0.1906   5.5544   1.5025   6.8725   1.4335 -1.318160 2.076637 
1 1 1   20   26   37 o   3.6095   1.0421   0.0927   0.1181   0.0971   0.1556   0.0867   0.1814   3.5593   1.4301   3.6598   1.5160 -0.1005776 2.084126 
1 1 1   20   26   38 o   4.2297   1.0265   0.2045   0.1052   0.2245   0.1421   0.1800   0.1567   4.3886   1.4205   4.0708   1.4823 0.3178210 2.053063 
1 1 1   20   26   39 o   7.5230   0.6795   0.6176   0.1002   0.6444   0.1316   0.5806   0.1546   7.7838   0.8452   7.2621   1.0643 0.5217061 1.359039 
1 1 1   20   26   40 o   6.3876   0.7561   0.4661   0.0928   0.5309   0.1284   0.3951   0.1344   6.9846   0.9190   5.7905   1.2010 1.194070 1.512242 
1 1 1   20   26   41 o   6.8291   0.6318   0.5155   0.0854   0.5502   0.1157   0.4742   0.1264   7.1362   0.8108   6.5221   0.9692 0.6140609 1.263643 
1 1 1   20   26   42 o   3.8789   0.8999   0.1840   0.0811   0.2061   0.1144   0.1618   0.1149   4.0798   1.2690   3.6779   1.2763 0.4019580 1.799810 
1 1 1   20   26   43 o   5.8420   0.6688   0.3914   0.0739   0.4405   0.0984   0.3281   0.1117   6.4049   0.7684   5.2791   1.0949 1.125867 1.337618 
1 1 1   20   26   44 o   2.3907   0.7479  -0.0046   0.0709   0.0166   0.0979  -0.0279   0.1028   2.4883   1.0752   2.2931   1.0398 0.1952348 1.495704 
1 1 1   20   26   45 o   4.6690   0.6942   0.2472   0.0642   0.1842   0.0880   0.3188   0.0938   3.9405   1.0831   5.3976   0.8687 -1.457098 1.388404 
1 1 1   20   26   46 o   2.0404   0.6649  -0.0471   0.0627  -0.0624   0.0868  -0.0302   0.0908   1.9365   0.9055   2.1443   0.9739 -0.2077497 1.329852 
1 1 1   20   26   47 o   9.5972   0.3011   0.9386   0.0564   0.9572   0.0904   0.9267   0.0722   9.6526   0.4684   9.5419   0.3785 0.1107340 0.6022117 
1 1 1   20   26   48 o   2.3351   0.6989   0.0216   0.0564   0.0219   0.0786   0.0213   0.0810   2.3244   0.9823   2.3458   0.9945 -0.2139854E-01 1.397843 
1 1 1   20   26   49 o   2.0983   0.6493  -0.0028   0.0522  -0.0173   0.0729   0.0124   0.0746   1.9874   0.8895   2.2093   0.9462 -0.2219584 1.298674 
1 1 1   20   26   50 o   1.9332   0.6150  -0.0293   0.0506  -0.0606   0.0687   0.0079   0.0749   1.6862   0.7918   2.1803   0.9412 -0.4940960 1.229966 
1 1 1   20   26   51 o   2.1335   0.6527   0.0051   0.0513   0.0163   0.0712  -0.0070   0.0742   2.1965   0.9317   2.0706   0.9142 0.1259742 1.305338 
1 1 1   20   26   52 o   2.0953   0.6327   0.0102   0.0469   0.0022   0.0642   0.0193   0.0686   2.0009   0.8677   2.1898   0.9211 -0.1888332 1.265389 
1 1 1   20   26   53 o   2.4033   0.6483   0.0501   0.0440   0.0650   0.0596   0.0324   0.0651   2.5465   0.9154   2.2602   0.9182 0.2863336 1.296591 
1 1 1   20   27    0 o   3.1318   1.5434  -0.3624   0.4698  -0.3624   0.4698  -0.3624   0.4698   3.1318   2.1828   3.1318   2.1828 0.000000 0.000000 
1 1 1   20   27    1 o   15.979   1.0303   2.6031   0.3290   2.6051   0.4740   2.6011   0.4572   15.979   1.4831   15.978   1.4306 0.1171112E-02 2.060651 
1 1 1   20   27    2 o   32.165   0.5951   10.415   0.3826   10.037   0.5393   10.798   0.5430   31.574   0.8541   32.755   0.8288 -1.181293 1.190127 
1 1 1   20   27    3 o   11.879   1.4173   1.4883   0.3282   1.5711   0.4560   1.3993   0.4729   12.339   1.8477   11.419   2.1497 0.9201298 2.834613 
1 1 1   20   27    4 f   22.854   0.7552   5.2901   0.3445   5.5454   0.4805   5.0200   0.4942   23.432   1.0252   22.276   1.1093 1.156370 1.510479 
1 1 1   20   27    5 o   8.0929   1.8236   0.6932   0.3323   0.7286   0.4726   0.6586   0.4672   8.2559   2.5810   7.9300   2.5770 0.3259068 3.647195 
1 1 1   20   27    6 o   25.016   0.6975   6.3145   0.3489   6.1441   0.4868   6.4944   0.5003   24.670   0.9866   25.363   0.9863 -0.6935482 1.394993 
1 1 1   20   27    7 o   7.5819   1.7277   0.5863   0.3111   0.8225   0.4336   0.3357   0.4466   8.6780   2.4126   6.4858   2.4737 2.192255 3.455449 
1 1 1   20   27    8 o   5.8362   1.6589   0.1670   0.3033   0.3482   0.4331  -0.0072   0.4247   6.4799   2.4465   5.1924   2.2412 1.287482 3.317866 
1 1 1   20   27    9 o   24.315   0.6922   5.9593   0.3361   5.7228   0.4602   6.2298   0.4921   23.802   0.9667   24.828   0.9911 -1.025684 1.384490 
1 1 1   20   27   10 o   6.5639   1.7052   0.3817   0.2968   0.4791   0.4190   0.2835   0.4207   6.9745   2.4354   6.1533   2.3874 0.8212171 3.410390 
1 1 1   20   27   11 o   19.859   0.7787   3.9950   0.3085   3.6198   0.4282   4.3999   0.4449   18.882   1.1339   20.836   1.0676 -1.953333 1.557433 
1 1 1   20   27   12 f   15.752   0.9387   2.5262   0.2945   2.2259   0.4046   2.8647   0.4296   14.748   1.3717   16.755   1.2819 -2.007111 1.877458 
1 1 1   20   27   13 o   11.612   1.3447   1.4127   0.3041   1.2443   0.4067   1.6265   0.4581   10.741   1.9663   12.483   1.8348 -1.742275 2.689399 
1 1 1   20   27   14 o   23.174   0.7576   5.4591   0.3508   5.6489   0.4909   5.2612   0.5014   23.596   1.0403   22.752   1.1018 0.8439350 1.515283 
1 1 1   20   27   15 o   8.9349   1.6746   0.9082   0.3095   1.0866   0.4145   0.6835   0.4652   9.9372   2.1467   7.9327   2.5709 2.004522 3.349296 
1 1 1   20   27   16 f   13.255   1.1048   1.8309   0.2900   1.9221   0.3904   1.7186   0.4330   13.663   1.4288   12.847   1.6854 0.8157234 2.209526 
1 1 1   20   27   17 o   22.189   0.7460   5.0784   0.3238   5.4191   0.4254   4.6092   0.4992   23.130   0.9197   21.247   1.1748 1.883608 1.491965 
1 1 1   20   27   18 o   9.0296   1.4036   0.8868   0.2457   0.7857   0.3288   1.0147   0.3698   8.4441   1.9795   9.6151   1.9904 -1.171072 2.807146 
1 1 1   20   27   19 f   14.984   0.8048   2.2838   0.2405   2.1288   0.3262   2.4684   0.3561   14.432   1.1302   15.536   1.1459 -1.103935 1.609522 
1 1 1   20   27   20 o   6.9466   1.4499   0.5367   0.2218   0.6665   0.2991   0.3782   0.3306   7.7543   1.9330   6.1388   2.1615 1.615479 2.899732 
1 1 1   20   27   21 o   12.496   0.8721   1.5937   0.2170   1.4381   0.2915   1.7872   0.3250   11.818   1.2332   13.175   1.2333 -1.356764 1.744128 
1 1 1   20   27   22 o   16.645   0.6867   2.8284   0.2281   2.8932   0.3152   2.7572   0.3306   16.857   0.9350   16.433   1.0059 0.4237652 1.373363 
1 1 1   20   27   23 o   7.2153   1.3609   0.5881   0.2021   0.6780   0.2783   0.4879   0.2938   7.8067   1.8153   6.6239   2.0281 1.182770 2.721836 
1 1 1   20   27   24 o   18.323   0.5701   3.4133   0.2089   3.5082   0.2963   3.3194   0.2946   18.580   0.7973   18.067   0.8152 0.5134125 1.140294 
1 1 1   20   27   25 o   13.038   0.7214   1.7502   0.1876   1.7449   0.2563   1.7562   0.2754   13.030   0.9837   13.045   1.0555 -0.1541519E-01 1.442839 
1 1 1   20   27   26 o   10.745   0.8812   1.2116   0.1890   1.1241   0.2663   1.3003   0.2683   10.337   1.2882   11.153   1.2029 -0.8160496 1.762486 
1 1 1   20   27   27 o   5.4475   1.3468   0.3120   0.1856   0.4126   0.2555   0.1996   0.2701   6.0226   1.9009   4.8725   1.9085 1.150116 2.693592 
1 1 1   20   27   28 o   10.595   0.8467   1.1887   0.1772   0.9792   0.2493   1.4029   0.2520   9.5986   1.2984   11.592   1.0871 -1.993227 1.693406 
1 1 1   20   27   29 o   11.077   0.7566   1.2996   0.1655   1.1247   0.2413   1.4549   0.2274   10.317   1.1693   11.838   0.9606 -1.520669 1.513258 
1 1 1   20   27   30 o   14.970   0.5034   2.3198   0.1489   2.6007   0.2046   2.0037   0.2170   15.977   0.6402   13.963   0.7771 2.014103 1.006826 
1 1 1   20   27   31 o   5.8804   1.2113   0.4089   0.1510   0.4253   0.2178   0.3938   0.2095   5.9840   1.7253   5.7768   1.7007 0.2071457 2.422620 
1 1 1   20   27   32 o   3.1623   1.0040  -0.0509   0.1317  -0.0918   0.1762   0.0009   0.1982   2.8936   1.3282   3.4310   1.5059 -0.5373950 2.007970 
1 1 1   20   27   33 f   3.8920   1.0862   0.1222   0.1250   0.0781   0.1679   0.1768   0.1871   3.5567   1.4646   4.2274   1.6044 -0.6706095 2.172346 
1 1 1   20   27   34 o   4.0244   1.0650   0.1519   0.1170   0.0911   0.1560   0.2300   0.1768   3.5324   1.4267   4.5163   1.5815 -0.9839056 2.129977 
1 1 1   20   27   35 o   3.2338   0.9877   0.0236   0.1176  -0.0109   0.1664   0.0580   0.1663   3.0726   1.3613   3.3951   1.4315 -0.3224704 1.975428 
1 1 1   20   27   36 o   5.6147   0.9405   0.3759   0.1037   0.3993   0.1381   0.3458   0.1569   5.8896   1.2137   5.3399   1.4372 0.5497046 1.881090 
1 1 1   20   27   37 f   7.5866   0.6662   0.6295   0.1001   0.6861   0.1372   0.5653   0.1463   8.0050   0.8571   7.1682   1.0203 0.8367491 1.332477 
1 1 1   20   27   38 o   3.1802   0.9447   0.0691   0.1007   0.0684   0.1315   0.0700   0.1565   3.0994   1.2878   3.2610   1.3825 -0.1615310 1.889368 
1 1 1   20   27   39 o   4.4798   0.9488   0.2580   0.0931   0.2924   0.1243   0.2140   0.1405   4.8532   1.2668   4.1064   1.4127 0.7468081 1.897558 
1 1 1   20   27   40 o   3.0247   0.9011   0.0612   0.0931   0.0528   0.1318   0.0697   0.1315   2.9765   1.2655   3.0728   1.2830 -0.9628129E-01 1.802109 
1 1 1   20   27   41 o   3.3989   0.9009   0.1274   0.0841   0.1538   0.1109   0.0917   0.1290   3.6044   1.2535   3.1934   1.2944 0.4110284 1.801883 
1 1 1   20   27   42 o   3.3887   0.8762   0.1288   0.0773   0.1276   0.1053   0.1302   0.1138   3.3662   1.2166   3.4111   1.2612 -0.4482770E-01 1.752301 
1 1 1   20   27   43 o   8.7150   0.4803   0.8103   0.0828   0.9173   0.1151   0.6956   0.1191   9.3597   0.6148   8.0704   0.7381 1.289331 0.9606550 
1 1 1   20   27   44 o   2.0792   0.6863  -0.0688   0.0709  -0.0380   0.0929  -0.1115   0.1095   2.1318   0.9728   2.0267   0.9683 0.1050420 1.372581 
1 1 1   20   27   45 o   5.3652   0.6327   0.3200   0.0663   0.3439   0.0940   0.2964   0.0934   5.6246   0.8360   5.1058   0.9498 0.5187778 1.265323 
1 1 1   20   27   46 o   4.1891   0.6847   0.2019   0.0597   0.2875   0.0850   0.1185   0.0839   5.1475   0.8258   3.2308   1.0923 1.916649 1.369343 
1 1 1   20   27   47 o   2.7572   0.7222   0.0653   0.0570   0.1228   0.0800   0.0062   0.0812   3.2710   1.0664   2.2434   0.9742 1.027545 1.444420 
1 1 1   20   27   48 o   3.6088   0.7040   0.1519   0.0525   0.1599   0.0707   0.1422   0.0783   3.7262   0.9466   3.4914   1.0424 0.2348909 1.408052 
1 1 1   20   27   49 o   6.4701   0.3704   0.4293   0.0477   0.4952   0.0709   0.3748   0.0645   6.9252   0.5116   6.0150   0.5358 0.9101477 0.7408220 
1 1 1   20   27   50 o   3.8185   0.5879   0.1644   0.0438   0.1933   0.0617   0.1351   0.0621   4.1931   0.7640   3.4440   0.8938 0.7490785 1.175811 
1 1 1   20   27   51 o   2.2255   0.6263   0.0357   0.0417   0.0375   0.0579   0.0338   0.0603   2.2301   0.8804   2.2209   0.8910 0.9200573E-02 1.252577 
1 1 1   20   28    0 o   31.386   0.5433   9.9074   0.4817   9.9074   0.4817   9.9074   0.4817   31.386   0.7684   31.386   0.7684 0.000000 0.000000 
1 1 1   20   28    1 o   14.071   1.0345   2.0575   0.2871   1.6969   0.4096   2.4061   0.4027   12.807   1.5989   15.334   1.3130 -2.526990 2.068978 
1 1 1   20   28    2 o   5.2457   1.5582   0.0820   0.2770   0.0708   0.3970   0.0927   0.3867   5.2373   2.2100   5.2541   2.1973 -0.1673937E-01 3.116445 
1 1 1   20   28    3 o   21.892   0.6926   4.8541   0.3032   4.9405   0.4321   4.7704   0.4256   22.084   0.9784   21.699   0.9806 0.3842602 1.385241 
1 1 1   20   28    4 f   14.342   1.1093   2.2011   0.3062   2.5956   0.4092   1.6995   0.4614   15.931   1.2843   12.753   1.8091 3.178535 2.218657 
1 1 1   20   28    5 o   10.655   1.3790   1.2089   0.2848   0.9327   0.3891   1.5280   0.4181   9.1971   2.1513   12.113   1.7260 -2.915697 2.758079 
1 1 1   20   28    6 f   14.963   1.0210   2.3018   0.3050   2.4884   0.4391   2.1277   0.4241   15.558   1.4112   14.368   1.4758 1.189965 2.041910 
1 1 1   20   28    7 o   25.862   0.6097   6.7571   0.3150   7.1970   0.4505   6.3362   0.4407   26.691   0.8439   25.033   0.8802 1.658010 1.219396 
1 1 1   20   28    8 o   6.8173   1.6709   0.4704   0.2781   0.4395   0.3826   0.5051   0.4050   6.6353   2.3263   6.9993   2.3993 -0.3640447 3.341890 
1 1 1   20   28    9 o   12.534   1.2942   1.6390   0.3215   1.5736   0.4238   1.7277   0.4934   12.274   1.7266   12.794   1.9285 -0.5198746 2.588447 
1 1 1   20   28   10 o   9.4894   1.6717   0.9984   0.3142   0.8911   0.4145   1.1432   0.4817   8.9155   2.3072   10.063   2.4196 -1.147784 3.343318 
1 1 1   20   28   11 f   6.0441   1.6477   0.2634   0.2966   0.4795   0.4041   0.0110   0.4368   6.8499   2.3917   5.2384   2.2670 1.611486 3.295424 
1 1 1   20   28   12 o   7.4781   1.5255   0.5999   0.2788   1.0034   0.3769   0.1119   0.4144   9.5324   2.0365   5.4237   2.2719 4.108715 3.051029 
1 1 1   20   28   13 o   14.649   0.8731   2.2076   0.2545   2.2549   0.3452   2.1514   0.3766   14.842   1.1630   14.456   1.3027 0.3867579 1.746262 
1 1 1   20   28   14 o   9.4231   1.3357   1.0115   0.2430   1.2850   0.3260   0.6694   0.3646   11.121   1.4657   7.7256   2.2335 3.395118 2.671462 
1 1 1   20   28   15 o   23.330   0.5532   5.4802   0.2572   5.2143   0.3468   5.8056   0.3836   22.710   0.7634   23.950   0.8008 -1.240036 1.106428 
1 1 1   20   28   16 o   5.9321   1.4488   0.3517   0.2175   0.4879   0.2933   0.1854   0.3241   6.6620   2.0235   5.2023   2.0741 1.459720 2.897681 
1 1 1   20   28   17 o   7.1229   1.4529   0.5623   0.2169   0.5235   0.2874   0.6136   0.3306   6.8629   1.9824   7.3829   2.1245 -0.5199356 2.905794 
1 1 1   20   28   18 o   12.431   0.8482   1.5782   0.2096   1.4517   0.2781   1.7445   0.3188   11.869   1.1715   12.992   1.2269 -1.123362 1.696401 
1 1 1   20   28   19 o   5.3451   1.3356   0.2590   0.1964   0.4492   0.2607   0.0093   0.2988   6.3587   1.9029   4.3315   1.8747 2.027191 2.671262 
1 1 1   20   28   20 o   27.160   0.4278   7.4666   0.2305   7.5995   0.3088   7.2993   0.3464   27.451   0.5624   26.868   0.6447 0.5831509 0.8555364 
1 1 1   20   28   21 o   9.3432   1.0549   0.9425   0.1887   0.9514   0.2458   0.9298   0.2945   9.5240   1.2906   9.1624   1.6691 0.3615198 2.109895 
1 1 1   20   28   22 o   8.9299   1.0340   0.8740   0.1761   0.9427   0.2332   0.7828   0.2686   9.4858   1.2294   8.3740   1.6630 1.111862 2.068082 
1 1 1   20   28   23 o   7.2998   1.2118   0.6073   0.1733   0.6235   0.2324   0.5870   0.2602   7.4573   1.6041   7.1424   1.8168 0.3149633 2.423626 
1 1 1   20   28   24 o   12.874   0.6587   1.7193   0.1680   1.7938   0.2260   1.6272   0.2512   13.219   0.8549   12.529   1.0024 0.6894922 1.317455 
1 1 1   20   28   25 o   12.599   0.6311   1.6328   0.1581   1.5931   0.2114   1.6833   0.2382   12.444   0.8493   12.754   0.9338 -0.3105803 1.262297 
1 1 1   20   28   26 o   7.3595   1.1052   0.6185   0.1575   0.6484   0.2167   0.5850   0.2294   7.5979   1.4786   7.1211   1.6430 0.4768090 2.210334 
1 1 1   20   28   27 o   3.5577   1.1160  -0.0245   0.1581  -0.0268   0.2131  -0.0217   0.2356   3.4654   1.5373   3.6500   1.6183 -0.1846516 2.232057 
1 1 1   20   28   28 o   7.0793   1.0658   0.5768   0.1460   0.5926   0.1999   0.5586   0.2138   7.2295   1.4332   6.9291   1.5779 0.3003688 2.131670 
1 1 1   20   28   29 o   5.5428   1.1229   0.3448   0.1405   0.1761   0.1906   0.5456   0.2080   4.2579   1.6185   6.8277   1.5569 -2.569786 2.245756 
1 1 1   20   28   30 o   4.3583   1.1866   0.1760   0.1478   0.2618   0.2187   0.1038   0.2006   4.8287   1.7520   3.8880   1.6007 0.9407012 2.373122 
1 1 1   20   28   31 o   8.7501   0.7702   0.8252   0.1346   0.8700   0.1905   0.7805   0.1903   9.0054   1.0577   8.4948   1.1199 0.5106001 1.540389 
1 1 1   20   28   32 f   3.3778   1.0302   0.0351   0.1268   0.0459   0.1789   0.0242   0.1797   3.4244   1.4658   3.3312   1.4481 0.9326863E-01 2.060456 
1 1 1   20   28   33 o   8.7294   0.7078   0.8311   0.1220   0.9511   0.1699   0.7036   0.1752   9.4488   0.8990   8.0099   1.0935 1.438870 1.415591 
1 1 1   20   28   34 o   3.8138   1.0144   0.1556   0.1056   0.1328   0.1480   0.1792   0.1506   3.6487   1.4162   3.9788   1.4529 -0.3300521 2.028875 
1 1 1   20   28   35 o   7.4114   0.6536   0.5997   0.0962   0.6036   0.1289   0.5948   0.1443   7.4789   0.8620   7.3440   0.9827 0.1348772 1.307165 
1 1 1   20   28   36 o   3.0068   0.8941   0.0574   0.0924   0.0900   0.1272   0.0210   0.1343   3.1798   1.2867   2.8338   1.2417 0.3459945 1.788184 
1 1 1   20   28   37 o   7.3941   0.6484   0.6133   0.0918   0.6448   0.1168   0.5626   0.1484   7.7602   0.7529   7.0281   1.0558 0.7320285 1.296708 
1 1 1   20   28   38 o   7.3552   0.5601   0.5829   0.0821   0.5782   0.1113   0.5885   0.1215   7.3456   0.7578   7.3648   0.8249 -0.1924181E-01 1.120166 
1 1 1   20   28   39 o   7.3401   0.5396   0.5833   0.0783   0.6508   0.1080   0.5084   0.1137   7.8386   0.6888   6.8417   0.8309 0.9969106 1.079282 
1 1 1   20   28   40 o   6.1886   0.5515   0.4146   0.0677   0.4592   0.0942   0.3669   0.0974   6.5689   0.7167   5.8082   0.8384 0.7606421 1.103007 
1 1 1   20   28   41 o   2.3318   0.7310  -0.0070   0.0679   0.0070   0.0957  -0.0213   0.0964   2.4080   1.0516   2.2555   1.0156 0.1524751 1.461961 
1 1 1   20   28   42 o   2.5990   0.7633   0.0381   0.0665   0.0685   0.0901   0.0017   0.0985   2.7916   1.0996   2.4065   1.0589 0.3850701 1.526585 
1 1 1   20   28   43 o   3.3675   0.7902   0.1309   0.0621   0.1234   0.0860   0.1391   0.0897   3.2848   1.1059   3.4502   1.1290 -0.1653497 1.580397 
1 1 1   20   28   44 o   2.5283   0.7428   0.0369   0.0622   0.0495   0.0846   0.0221   0.0917   2.5948   1.0497   2.4618   1.0513 0.1330156 1.485602 
1 1 1   20   28   45 o   2.3929   0.7142   0.0252   0.0584   0.0272   0.0782   0.0227   0.0878   2.3591   0.9873   2.4267   1.0323 -0.6758475E-01 1.428483 
1 1 1   20   28   46 o   3.0558   0.7127   0.1017   0.0556   0.1546   0.0737   0.0321   0.0846   3.6496   0.9867   2.4621   1.0286 1.187499 1.425364 
1 1 1   20   28   47 o   2.5813   0.6775   0.0612   0.0478   0.0892   0.0678   0.0334   0.0675   2.8670   0.9816   2.2955   0.9341 0.5714343 1.355043 
1 1 1   20   28   48 o   4.0803   0.5285   0.1813   0.0417   0.1363   0.0577   0.2306   0.0603   3.4786   0.8379   4.6821   0.6443 -1.203450 1.056981 
1 1 1   20   28   49 o   1.8630   0.5759  -0.0065   0.0416  -0.0310   0.0615   0.0141   0.0565   1.7353   0.7917   1.9908   0.8366 -0.2555255 1.151806 
1 1 1   20   29    0 o   12.885   0.9556   1.7412   0.3414   1.7412   0.3414   1.7412   0.3414   12.885   1.3514   12.885   1.3514 0.000000 0.000000 
1 1 1   20   29    1 o   12.323   0.9448   1.5626   0.2324   1.7105   0.3393   1.4319   0.3188   12.875   1.3177   11.770   1.3544 1.105203 1.889689 
1 1 1   20   29    2 o   4.6714   1.4003   0.0506   0.2272   0.0304   0.3253   0.0699   0.3174   4.6240   1.9777   4.7187   1.9830 -0.9467840E-01 2.800589 
1 1 1   20   29    3 o   17.631   0.6907   3.1655   0.2434   3.2842   0.3429   3.0452   0.3455   17.971   0.9542   17.291   0.9990 0.6799545 1.381442 
1 1 1   20   29    4 o   12.389   1.0627   1.5952   0.2611   1.5648   0.3465   1.6352   0.3973   12.282   1.4107   12.495   1.5897 -0.2129402 2.125388 
1 1 1   20   29    5 f   19.148   0.7222   3.7759   0.2737   4.2228   0.3779   3.2834   0.3968   20.384   0.9271   17.913   1.1076 2.471088 1.444353 
1 1 1   20   29    6 o   12.529   1.0554   1.6638   0.2592   1.9550   0.3584   1.3444   0.3753   13.759   1.3023   11.299   1.6610 2.460569 2.110706 
1 1 1   20   29    7 o   5.6684   1.5441   0.2615   0.2508   0.3499   0.3392   0.1548   0.3727   6.0121   2.1820   5.3248   2.1854 0.6873064 3.088200 
1 1 1   20   29    8 o   12.262   1.0088   1.5715   0.2459   1.6496   0.3361   1.4816   0.3608   12.622   1.3316   11.902   1.5157 0.7202501 2.017545 
1 1 1   20   29    9 o   13.336   0.8483   1.8258   0.2249   1.7829   0.3008   1.8801   0.3388   13.178   1.1415   13.495   1.2552 -0.3176975 1.696594 
1 1 1   20   29   10 o   11.362   0.9799   1.3057   0.2195   1.0954   0.2842   1.6168   0.3456   10.259   1.3851   12.464   1.3864 -2.204552 1.959771 
1 1 1   20   29   11 o   5.2499   1.3976   0.2143   0.2028   0.0953   0.2683   0.3732   0.3100   4.4882   1.8501   6.0117   2.0952 -1.523486 2.795134 
1 1 1   20   29   12 o   17.405   0.6030   3.0729   0.2096   2.8781   0.2888   3.2899   0.3047   16.821   0.8584   17.988   0.8471 -1.167221 1.205974 
1 1 1   20   29   13 o   10.857   0.9189   1.2294   0.1991   1.2515   0.2749   1.2050   0.2889   10.976   1.2524   10.739   1.3450 0.2369404 1.837760 
1 1 1   20   29   14 o   6.9598   1.3302   0.5497   0.1901   0.5931   0.2634   0.5024   0.2748   7.2536   1.8176   6.6661   1.9428 0.5875573 2.660493 
1 1 1   20   29   15 o   16.599   0.5934   2.8312   0.1954   3.0815   0.2688   2.5508   0.2846   17.407   0.7722   15.790   0.9011 1.617221 1.186721 
1 1 1   20   29   16 o   5.1321   1.3244   0.2470   0.1791   0.1605   0.2445   0.3471   0.2630   4.5903   1.8106   5.6739   1.9333 -1.083696 2.648772 
1 1 1   20   29   17 o   5.7047   1.3418   0.3369   0.1791   0.2404   0.2321   0.4788   0.2814   4.9544   1.8045   6.4550   1.9863 -1.500615 2.683538 
1 1 1   20   29   18 o   11.863   0.7247   1.4553   0.1716   1.4344   0.2344   1.4794   0.2519   11.783   0.9945   11.943   1.0545 -0.1596365 1.449450 
1 1 1   20   29   19 o   4.3093   1.2086   0.0909   0.1648  -0.0639   0.2240   0.2734   0.2433   3.4681   1.5555   5.1505   1.8501 -1.682402 2.417139 
1 1 1   20   29   20 o   9.6002   0.8258   0.9767   0.1571   1.0538   0.2149   0.8881   0.2304   10.049   1.0692   9.1515   1.2587 0.8972836 1.651571 
1 1 1   20   29   21 o   3.0116   0.9989  -0.1993   0.1528  -0.2892   0.2080  -0.0940   0.2251   2.6706   1.2899   3.3527   1.5256 -0.6821606 1.997833 
1 1 1   20   29   22 o   9.8263   0.7503   1.0064   0.1469   0.9129   0.1983   1.1200   0.2187   9.3234   1.0636   10.329   1.0587 -1.005907 1.500670 
1 1 1   20   29   23 o   13.204   0.5581   1.7950   0.1472   1.7916   0.2034   1.7989   0.2134   13.199   0.7704   13.208   0.8077 -0.8898735E-02 1.116179 
1 1 1   20   29   24 o   5.9950   1.1090   0.4148   0.1363   0.3207   0.1868   0.5220   0.1993   5.2596   1.6182   6.7305   1.5167 -1.470860 2.217901 
1 1 1   20   29   25 o   8.3408   0.7934   0.7426   0.1320   0.7274   0.1798   0.7603   0.1945   8.2647   1.0878   8.4169   1.1552 -0.1522160 1.586738 
1 1 1   20   29   26 o   19.543   0.3566   3.8846   0.1381   3.9414   0.1840   3.8114   0.2090   19.727   0.4663   19.358   0.5397 0.3695927 0.7132477 
1 1 1   20   29   27 o   6.5697   0.9311   0.5015   0.1192   0.6512   0.1649   0.3377   0.1724   7.8018   1.0567   5.3375   1.5335 2.464308 1.862267 
1 1 1   20   29   28 o   6.0070   0.9836   0.4160   0.1158   0.3575   0.1560   0.4880   0.1729   5.5216   1.4079   6.4923   1.3740 -0.9707341 1.967238 
1 1 1   20   29   29 o   10.922   0.5580   1.2613   0.1196   1.1619   0.1831   1.3353   0.1580   10.490   0.8726   11.355   0.6959 -0.8653803 1.116077 
1 1 1   20   29   30 o   6.1829   0.9052   0.4445   0.1080   0.4340   0.1481   0.4564   0.1580   6.1221   1.2524   6.2437   1.3072 -0.1215882 1.810323 
1 1 1   20   29   31 o   3.8363   0.9837   0.1576   0.1023   0.2327   0.1406   0.0734   0.1490   4.3825   1.4129   3.2901   1.3691 1.092383 1.967432 
1 1 1   20   29   32 o   6.8017   0.7494   0.5248   0.0981   0.5423   0.1305   0.5019   0.1489   7.0497   0.9254   6.5536   1.1789 0.4960985 1.498714 
1 1 1   20   29   33 o   4.8465   0.9388   0.2956   0.0946   0.3402   0.1343   0.2516   0.1332   5.2413   1.2884   4.4517   1.3657 0.7895856 1.877545 
1 1 1   20   29   34 o   3.3050   0.9226   0.1088   0.0906   0.1273   0.1280   0.0903   0.1282   3.4302   1.3196   3.1798   1.2897 0.2503510 1.845180 
1 1 1   20   29   35 o   2.1072   0.7143  -0.1551   0.0880  -0.2492   0.1230  -0.0564   0.1259   1.8073   0.8968   2.4071   1.1120 -0.5998205 1.428591 
1 1 1   20   29   36 o   4.6946   0.8834   0.2766   0.0848   0.3028   0.1116   0.2409   0.1303   5.0375   1.1350   4.3517   1.3540 0.6858029 1.766793 
1 1 1   20   29   37 o   6.5334   0.5487   0.4629   0.0709   0.5206   0.0983   0.4003   0.1023   7.0037   0.7017   6.0631   0.8438 0.9406505 1.097423 
1 1 1   20   29   38 f   2.6062   0.7781   0.0343   0.0696   0.0359   0.0959   0.0325   0.1011   2.5940   1.0899   2.6185   1.1108 -0.2448034E-01 1.556190 
1 1 1   20   29   39 o   5.8238   0.5524   0.3671   0.0638   0.4051   0.0889   0.3265   0.0918   6.1680   0.7203   5.4795   0.8376 0.6885228 1.104734 
1 1 1   20   29   40 o   5.8032   0.5297   0.3611   0.0613   0.3866   0.0861   0.3349   0.0873   6.0290   0.7136   5.5775   0.7830 0.4514995 1.059453 
1 1 1   20   29   41 o   2.4805   0.7393   0.0280   0.0630   0.0098   0.0905   0.0452   0.0879   2.3708   1.0291   2.5901   1.0617 -0.2193432 1.478634 
1 1 1   20   29   42 o   4.4227   0.6769   0.2245   0.0581   0.2292   0.0817   0.2196   0.0827   4.4797   0.9419   4.3658   0.9723 0.1139169 1.353747 
1 1 1   20   29   43 o   4.0152   0.6635   0.1855   0.0524   0.2015   0.0730   0.1685   0.0753   4.2190   0.8921   3.8114   0.9824 0.4076507 1.327066 
1 1 1   20   29   44 o   3.7261   0.6445   0.1595   0.0478   0.1769   0.0662   0.1405   0.0691   3.9622   0.8594   3.4900   0.9607 0.4721372 1.289033 
1 1 1   20   29   45 o   1.9699   0.5936  -0.0074   0.0442   0.0436   0.0626  -0.0583   0.0626   2.3398   0.9181   1.6001   0.7526 0.7396946 1.187178 
1 1 1   20   29   46 o   2.4300   0.6498   0.0523   0.0437   0.0673   0.0620   0.0375   0.0616   2.5893   0.9332   2.2707   0.9046 0.3185308 1.299672 
1 1 1   20   29   47 o   2.6700   0.6114   0.0751   0.0393   0.1084   0.0548   0.0401   0.0563   3.0997   0.8564   2.2402   0.8728 0.8595095 1.222775 
1 1 1   20   30    0 o   7.9288   1.9960   0.8854   0.4070   0.8854   0.4070   0.8854   0.4070   7.9288   2.8228   7.9288   2.8228 0.000000 0.000000 
1 1 1   20   30    1 o   19.279   0.7165   3.7790   0.2744   3.4782   0.3629   4.1804   0.4192   18.408   0.9856   20.151   1.0402 -1.743198 1.432988 
1 1 1   20   30    2 o   5.6599   1.4686   0.2882   0.2234   0.1414   0.2995   0.4724   0.3354   4.8137   1.9646   6.5061   2.1835 -1.692380 2.937181 
1 1 1   20   30    3 o   5.6259   1.4831   0.2915   0.2284   0.1715   0.3163   0.4222   0.3300   5.0190   2.0298   6.2328   2.1629 -1.213873 2.966189 
1 1 1   20   30    4 o   20.428   0.5453   4.2477   0.2218   4.2970   0.3009   4.1892   0.3282   20.574   0.7313   20.281   0.8090 0.2934761 1.090585 
1 1 1   20   30    5 o   10.401   0.9968   1.1528   0.2054   1.2788   0.2843   1.0150   0.2971   11.049   1.2864   9.7544   1.5231 1.294105 1.993677 
1 1 1   20   30    6 o   19.035   0.5753   3.6878   0.2176   3.6412   0.2910   3.7470   0.3279   18.918   0.7690   19.152   0.8560 -0.2337227 1.150698 
1 1 1   20   30    7 o   11.084   0.8812   1.2888   0.1932   1.5288   0.2774   1.0626   0.2693   12.128   1.1436   10.040   1.3411 2.088225 1.762447 
1 1 1   20   30    8 o   9.5753   0.9724   0.9691   0.1860   0.9027   0.2584   1.0404   0.2679   9.2258   1.4005   9.9249   1.3494 -0.6990957 1.944862 
1 1 1   20   30    9 o   4.5306   1.2907   0.1253   0.1817   0.0450   0.2461   0.2215   0.2695   4.0658   1.7290   4.9955   1.9169 -0.9296732 2.581393 
1 1 1   20   30   10 o   18.370   0.5159   3.4418   0.1890   3.6180   0.2626   3.2526   0.2722   18.873   0.6958   17.867   0.7618 1.006025 1.031723 
1 1 1   20   30   11 o   10.616   0.8534   1.1973   0.1784   1.3186   0.2416   1.0518   0.2647   11.268   1.0719   9.9645   1.3281 1.303074 1.706703 
1 1 1   20   30   12 o   10.749   0.8120   1.2271   0.1714   1.4117   0.2355   1.0191   0.2500   11.676   1.0084   9.8215   1.2730 1.854831 1.623998 
1 1 1   20   30   13 o   9.6677   0.8688   0.9924   0.1667   1.0741   0.2293   0.9008   0.2427   10.131   1.1317   9.2046   1.3186 0.9261436 1.737612 
1 1 1   20   30   14 o   5.2931   1.2062   0.2883   0.1602   0.4849   0.2258   0.0893   0.2273   6.4882   1.7142   4.0980   1.6973 2.390221 2.412326 
1 1 1   20   30   15 o   5.0412   1.2183   0.2731   0.1528   0.3609   0.2063   0.1663   0.2274   5.6214   1.6952   4.4610   1.7502 1.160447 2.436553 
1 1 1   20   30   16 o   13.714   0.5647   1.9302   0.1538   1.9160   0.2054   1.9483   0.2320   13.678   0.7510   13.751   0.8436 -0.7285118E-01 1.129432 
1 1 1   20   30   17 o   4.2363   1.1073  -0.0185   0.1540  -0.3182   0.2000   0.4172   0.2412   2.5282   1.2313   5.9445   1.8408 -3.416312 2.214616 
1 1 1   20   30   18 o   7.6287   0.9708   0.6490   0.1429   0.6946   0.1918   0.5921   0.2143   8.0668   1.1887   7.1905   1.5352 0.8763041 1.941641 
1 1 1   20   30   19 o   7.3453   0.9964   0.6077   0.1422   0.6649   0.1938   0.5409   0.2095   7.8582   1.2329   6.8324   1.5656 1.025839 1.992760 
1 1 1   20   30   20 o   11.776   0.5853   1.4333   0.1376   1.3665   0.1879   1.5105   0.2021   11.486   0.8179   12.066   0.8376 -0.5798473 1.170685 
1 1 1   20   30   21 o   5.7813   1.0860   0.3960   0.1317   0.5039   0.1832   0.2805   0.1895   6.6272   1.4228   4.9354   1.6409 1.691761 2.171901 
1 1 1   20   30   22 o   10.431   0.6159   1.1377   0.1283   1.1428   0.1767   1.1319   0.1865   10.470   0.8437   10.392   0.8974 0.7771397E-01 1.231764 
1 1 1   20   30   23 o   17.396   0.3959   3.0859   0.1377   3.0894   0.1976   3.0825   0.1920   17.401   0.5678   17.391   0.5519 0.9799957E-02 0.7918378 
1 1 1   20   30   24 o   4.4431   1.0441   0.2187   0.1164   0.3227   0.1595   0.1001   0.1703   5.2222   1.4670   3.6639   1.4863 1.558269 2.088284 
1 1 1   20   30   25 o   13.306   0.4321   1.8339   0.1139   2.0049   0.1563   1.6401   0.1664   14.003   0.5581   12.610   0.6598 1.393099 0.8642015 
1 1 1   20   30   26 o   15.633   0.3733   2.5078   0.1159   2.5887   0.1563   2.4092   0.1726   15.937   0.4903   15.329   0.5631 0.6083899 0.7466154 
1 1 1   20   30   27 o   10.156   0.4857   1.0713   0.0985   0.9895   0.1353   1.1635   0.1437   9.7406   0.6943   10.572   0.6794 -0.8312702 0.9714431 
1 1 1   20   30   28 o   3.7049   0.9972   0.1463   0.1022   0.1465   0.1508   0.1460   0.1391   3.7248   1.4327   3.6850   1.3875 0.3983164E-01 1.994486 
1 1 1   20   30   29 f   3.6755   0.9388   0.1469   0.0918   0.0808   0.1274   0.2182   0.1323   3.1499   1.2827   4.2011   1.3712 -1.051266 1.877646 
1 1 1   20   30   30 o   4.4165   0.9226   0.2455   0.0873   0.2618   0.1214   0.2280   0.1257   4.5817   1.2771   4.2514   1.3318 0.3302774 1.845209 
1 1 1   20   30   31 o   3.1847   0.8824   0.0913   0.0873   0.1554   0.1156   0.0064   0.1331   3.6222   1.2778   2.7471   1.2173 0.8751671 1.764795 
1 1 1   20   30   32 o   5.4160   0.7783   0.3439   0.0828   0.4001   0.1172   0.2879   0.1171   5.9769   0.9803   4.8550   1.2091 1.121942 1.556525 
1 1 1   20   30   33 o   4.9237   0.7872   0.2868   0.0757   0.2599   0.1037   0.3175   0.1109   4.6645   1.1232   5.1829   1.1032 -0.5183926 1.574330 
1 1 1   20   30   34 f   6.1106   0.6141   0.4104   0.0743   0.4702   0.1049   0.3503   0.1052   6.6023   0.7947   5.6189   0.9364 0.9833875 1.228144 
1 1 1   20   30   35 o   5.7878   0.7030   0.3792   0.0786   0.3751   0.1039   0.3847   0.1204   5.8436   0.8886   5.7320   1.0896 0.1115990 1.406003 
1 1 1   20   30   36 o   3.7299   0.8470   0.1658   0.0728   0.2031   0.1038   0.1298   0.1021   4.0832   1.1957   3.3765   1.2000 0.7066495 1.693966 
1 1 1   20   30   37 f   2.8714   0.8085   0.0713   0.0693   0.0690   0.0939   0.0740   0.1028   2.8224   1.1192   2.9203   1.1671 -0.9791303E-01 1.617006 
1 1 1   20   30   38 o   2.8877   0.8027   0.0745   0.0684   0.0560   0.0976   0.0923   0.0958   2.7502   1.1220   3.0253   1.1483 -0.2750802 1.605441 
1 1 1   20   30   39 o   2.8679   0.7787   0.0762   0.0636   0.1022   0.0906   0.0510   0.0892   3.0908   1.1271   2.6450   1.0747 0.4458196 1.557337 
1 1 1   20   30   40 o   2.0416   0.6536  -0.0272   0.0575  -0.0344   0.0846  -0.0211   0.0783   2.0465   0.9324   2.0366   0.9163 0.9848595E-02 1.307239 
1 1 1   20   30   41 o   2.8643   0.6989   0.0886   0.0487   0.0881   0.0684   0.0891   0.0693   2.8570   0.9850   2.8717   0.9918 -0.1466084E-01 1.397833 
1 1 1   20   30   42 o   2.2041   0.6430   0.0180   0.0477   0.0558   0.0686  -0.0175   0.0664   2.5141   0.9665   1.8942   0.8483 0.6198949 1.286000 
1 1 1   20   30   43 f   5.2942   0.3670   0.2910   0.0386   0.3221   0.0542   0.2588   0.0551   5.5944   0.4847   4.9940   0.5512 0.6004066 0.7340035 
1 1 1   20   30   44 o   4.2185   0.4524   0.1869   0.0381   0.1757   0.0533   0.1987   0.0546   4.0853   0.6518   4.3517   0.6277 -0.2664251 0.9048528 
1 1 1   20   30   45 o   3.2471   0.6476   0.1199   0.0433   0.1201   0.0687   0.1197   0.0558   3.2375   0.9783   3.2567   0.8487 -0.1918244E-01 1.295154 
1 1 1   20   31    0 o   2.7049   1.2749  -0.0282   0.2535  -0.0282   0.2535  -0.0282   0.2535   2.7049   1.8030   2.7049   1.8030 0.000000 0.000000 
1 1 1   20   31    1 o   11.137   0.8039   1.2911   0.1776   1.0833   0.2399   1.5430   0.2642   10.132   1.1838   12.142   1.0878 -2.009867 1.607730 
1 1 1   20   31    2 o   7.9735   1.1900   0.7201   0.1879   0.9171   0.2711   0.5379   0.2607   9.1885   1.4753   6.7586   1.8677 2.429889 2.380077 
1 1 1   20   31    3 f   4.0102   1.2703  -0.0525   0.2087  -0.0224   0.3173  -0.0755   0.2769   4.2203   1.8736   3.8000   1.7157 0.4202809 2.540512 
1 1 1   20   31    4 o   4.9559   1.3647   0.2205   0.1961   0.1627   0.2762   0.2793   0.2785   4.6734   1.8940   5.2384   1.9653 -0.5650086 2.729396 
1 1 1   20   31    5 o   11.976   0.7480   1.5023   0.1788   1.5407   0.2477   1.4605   0.2584   12.155   1.0190   11.797   1.0952 0.3581047 1.495934 
1 1 1   20   31    6 o   12.579   0.7293   1.6811   0.1798   1.8671   0.2415   1.4499   0.2693   13.438   0.8986   11.720   1.1490 1.717693 1.458665 
1 1 1   20   31    7 o   4.1028   1.1861   0.0536   0.1628  -0.0986   0.2183   0.2446   0.2445   3.2750   1.4934   4.9305   1.8432 -1.655507 2.372299 
1 1 1   20   31    8 o   6.4096   1.2329   0.4822   0.1639   0.5630   0.2326   0.4026   0.2309   6.9548   1.6871   5.8645   1.7983 1.090311 2.465789 
1 1 1   20   31    9 o   7.3974   1.0861   0.6194   0.1552   0.5686   0.2113   0.6790   0.2287   7.0577   1.5393   7.7371   1.5325 -0.6793451 2.172136 
1 1 1   20   31   10 o   7.1243   1.0912   0.5792   0.1506   0.5588   0.2035   0.6038   0.2238   7.0081   1.4962   7.2405   1.5889 -0.2323961 2.182445 
1 1 1   20   31   11 o   5.4663   1.2421   0.3468   0.1532   0.3409   0.2048   0.3545   0.2309   5.4189   1.7000   5.5136   1.8115 -0.9462309E-01 2.484213 
1 1 1   20   31   12 o   6.9303   1.0366   0.5491   0.1417   0.6561   0.1962   0.4322   0.2050   7.7973   1.2581   6.0633   1.6479 1.734055 2.073225 
1 1 1   20   31   13 o   4.0305   1.1230   0.1098   0.1390   0.0001   0.1910   0.2333   0.2027   3.3848   1.4820   4.6762   1.6877 -1.291358 2.246017 
1 1 1   20   31   14 o   4.2467   1.1467   0.1696   0.1363   0.2065   0.1920   0.1321   0.1934   4.4639   1.6396   4.0296   1.6037 0.4342685 2.293499 
1 1 1   20   31   15 o   13.078   0.5275   1.7618   0.1378   1.7245   0.1894   1.8037   0.2009   12.939   0.7318   13.218   0.7599 -0.2787333 1.054958 
1 1 1   20   31   16 o   9.9639   0.6740   1.0564   0.1326   1.2001   0.1838   0.9002   0.1915   10.727   0.8565   9.2007   1.0408 1.526438 1.347945 
1 1 1   20   31   17 o   4.7404   1.0961   0.2571   0.1302   0.3686   0.1710   0.1034   0.2007   5.5960   1.4978   3.8848   1.6007 1.711246 2.192225 
1 1 1   20   31   18 o   3.3388   1.0027   0.0220   0.1222   0.1179   0.1682  -0.0852   0.1778   3.7695   1.4969   2.9082   1.3346 0.8612602 2.005485 
1 1 1   20   31   19 o   4.0157   1.0735   0.1594   0.1194   0.1943   0.1626   0.1185   0.1758   4.2297   1.5130   3.8016   1.5232 0.4281082 2.146949 
1 1 1   20   31   20 o   10.769   0.5384   1.2196   0.1146   1.3551   0.1573   1.0664   0.1673   11.452   0.6868   10.085   0.8292 1.366656 1.076713 
1 1 1   20   31   21 f   2.8926   0.9183  -0.0343   0.1107  -0.0595   0.1507  -0.0048   0.1630   2.7243   1.2419   3.0609   1.3530 -0.3366644 1.836538 
1 1 1   20   31   22 o   2.9054   0.9088  -0.0077   0.1047   0.0244   0.1445  -0.0432   0.1520   3.0264   1.3068   2.7844   1.2634 0.2420118 1.817621 
1 1 1   20   31   23 o   4.2487   0.9774   0.2112   0.1011   0.2979   0.1395   0.1154   0.1466   4.9601   1.3645   3.5373   1.3999 1.422732 1.954847 
1 1 1   20   31   24 o   8.5865   0.5603   0.7833   0.0959   0.7802   0.1304   0.7870   0.1415   8.5886   0.7594   8.5845   0.8242 0.4096985E-02 1.120671 
1 1 1   20   31   25 o   3.2676   0.9288   0.0949   0.0928   0.0939   0.1280   0.0961   0.1347   3.2427   1.2995   3.2925   1.3274 -0.4978681E-01 1.857623 
1 1 1   20   31   26 o   4.0207   0.9450   0.2004   0.0904   0.2395   0.1247   0.1571   0.1313   4.3703   1.3177   3.6711   1.3549 0.6991506 1.890011 
1 1 1   20   31   27 o   5.5290   0.8076   0.3620   0.0880   0.2857   0.1232   0.4414   0.1256   4.7960   1.2658   6.2619   1.0032 -1.465890 1.615119 
1 1 1   20   31   28 o   3.4039   0.9033   0.1272   0.0839   0.1494   0.1167   0.1035   0.1208   3.5752   1.2815   3.2326   1.2733 0.3425622 1.806526 
1 1 1   20   31   29 o   11.230   0.3726   1.3044   0.0837   1.3397   0.1194   1.2702   0.1173   11.381   0.5244   11.078   0.5296 0.3029966 0.7452699 
1 1 1   20   31   30 o   4.5690   0.8527   0.2555   0.0787   0.2576   0.1046   0.2527   0.1196   4.6348   1.1356   4.5033   1.2723 0.1315475 1.705432 
1 1 1   20   31   31 o   6.0104   0.6438   0.4011   0.0748   0.3333   0.1032   0.4762   0.1085   5.3917   0.9939   6.6290   0.8186 -1.237294 1.287596 
1 1 1   20   31   32 o   6.1516   0.5804   0.4103   0.0714   0.4123   0.1000   0.4081   0.1019   6.1735   0.8101   6.1297   0.8314 0.4385662E-01 1.160788 
1 1 1   20   31   33 o   4.3453   0.7889   0.2252   0.0690   0.2074   0.0958   0.2446   0.0996   4.1591   1.1243   4.5314   1.1070 -0.3722405 1.577865 
1 1 1   20   31   34 o   2.8704   0.8214   0.0625   0.0724   0.0390   0.0946   0.0958   0.1125   2.6042   1.0877   3.1366   1.2310 -0.5324061 1.642712 
1 1 1   20   31   35 o   2.6731   0.7591   0.0471   0.0643  -0.0004   0.0900   0.0964   0.0918   2.3032   1.0129   3.0430   1.1310 -0.7398171 1.518237 
1 1 1   20   31   36 o   5.7028   0.5036   0.3470   0.0570   0.3923   0.0807   0.3019   0.0806   6.0990   0.6617   5.3067   0.7593 0.7923822 1.007164 
1 1 1   20   31   37 o   3.6793   0.7064   0.1575   0.0547   0.2001   0.0774   0.1151   0.0772   4.1755   0.9483   3.1832   1.0474 0.9923177 1.412895 
1 1 1   20   31   38 o   2.5236   0.7067   0.0503   0.0532   0.0609   0.0757   0.0400   0.0749   2.6189   1.0133   2.4282   0.9854 0.1907325 1.413396 
1 1 1   20   31   39 o   2.9559   0.6984   0.0958   0.0491   0.1166   0.0694   0.0749   0.0695   3.1939   0.9875   2.7179   0.9877 0.4759610 1.396718 
1 1 1   20   31   40 o   2.0184   0.6220  -0.0019   0.0476  -0.0191   0.0676   0.0150   0.0670   1.9002   0.8532   2.1366   0.9052 -0.2363333 1.243952 
1 1 1   20   31   41 o   2.6751   0.6556   0.0753   0.0428   0.0715   0.0591   0.0794   0.0621   2.6198   0.9146   2.7305   0.9395 -0.1106987 1.311129 
1 1 1   20   31   42 o   2.6229   0.6489   0.0706   0.0430   0.0466   0.0626   0.0919   0.0590   2.3705   0.9209   2.8754   0.9143 -0.5049069 1.297707 
1 1 1   20   32    0 o   4.1443   1.4106   0.2784   0.1900   0.2784   0.1900   0.2784   0.1900   4.1443   1.9949   4.1443   1.9949 0.000000 0.000000 
1 1 1   20   32    1 o   3.7061   1.0912   0.0756   0.1342   0.0579   0.1916   0.0926   0.1881   3.6311   1.5339   3.7811   1.5524 -0.1499858 2.182401 
1 1 1   20   32    2 o   5.8074   1.1534   0.4006   0.1394   0.4037   0.2008   0.3977   0.1937   5.8214   1.6492   5.7934   1.6128 0.2793169E-01 2.306763 
1 1 1   20   32    3 o   13.308   0.5461   1.8306   0.1453   1.8224   0.2075   1.8385   0.2036   13.274   0.7817   13.343   0.7629 -0.6902122E-01 1.092259 
1 1 1   20   32    4 o   7.7193   1.0024   0.6737   0.1496   0.6568   0.2271   0.6866   0.1989   7.4978   1.5656   7.9408   1.2521 -0.4429903 2.004720 
1 1 1   20   32    5 o   14.028   0.5371   2.0272   0.1504   2.1201   0.2216   1.9479   0.2047   14.316   0.7738   13.740   0.7450 0.5768347 1.074170 
1 1 1   20   32    6 o   12.210   0.6098   1.5563   0.1487   1.6507   0.2108   1.4628   0.2098   12.594   0.8371   11.827   0.8870 0.7669039 1.219657 
1 1 1   20   32    7 o   11.877   0.6250   1.4746   0.1482   1.3544   0.2065   1.6020   0.2127   11.363   0.9087   12.390   0.8583 -1.026370 1.249929 
1 1 1   20   32    8 o   5.4539   1.2013   0.3447   0.1520   0.2069   0.2078   0.5031   0.2228   4.4775   1.6934   6.4304   1.7043 -1.952939 2.402592 
1 1 1   20   32    9 o   6.6436   1.1426   0.5288   0.1507   0.5863   0.2148   0.4731   0.2116   7.0384   1.5670   6.2489   1.6632 0.7895136 2.285102 
1 1 1   20   32   10 o   3.4592   1.0310  -0.0086   0.1315  -0.1617   0.1773   0.1790   0.1962   2.6615   1.2563   4.2568   1.6350 -1.595289 2.061958 
1 1 1   20   32   11 o   6.1121   1.0793   0.4509   0.1324   0.5113   0.1781   0.3763   0.1980   6.6584   1.3838   5.5659   1.6568 1.092550 2.158694 
1 1 1   20   32   12 o   5.8388   1.1367   0.4108   0.1357   0.3938   0.1784   0.4343   0.2093   5.7392   1.5268   5.9384   1.6843 -0.1992240 2.273330 
1 1 1   20   32   13 o   6.9788   0.8807   0.5414   0.1199   0.4780   0.1629   0.6163   0.1771   6.4588   1.3068   7.4989   1.1809 -1.040137 1.761365 
1 1 1   20   32   14 o   4.2009   1.0852   0.1884   0.1207   0.1322   0.1719   0.2431   0.1696   3.8367   1.5166   4.5652   1.5525 -0.7285194 2.170314 
1 1 1   20   32   15 o   7.3109   0.8357   0.5990   0.1187   0.6482   0.1654   0.5468   0.1705   7.7219   1.0707   6.9000   1.2835 0.8219290 1.671453 
1 1 1   20   32   16 o   3.7770   1.0330   0.1395   0.1112   0.1350   0.1558   0.1443   0.1587   3.7415   1.4527   3.8125   1.4689 -0.7100320E-01 2.065927 
1 1 1   20   32   17 o   4.4754   1.0131   0.2428   0.1083   0.3181   0.1437   0.1437   0.1648   5.1395   1.3720   3.8114   1.4912 1.328094 2.026297 
1 1 1   20   32   18 f   2.9999   0.9154   0.0284   0.1003   0.0419   0.1397   0.0142   0.1441   3.0530   1.3005   2.9468   1.2888 0.1061187 1.830875 
1 1 1   20   32   19 o   4.7476   0.9213   0.2743   0.0974   0.3975   0.1363   0.1458   0.1392   5.8141   1.2123   3.6810   1.3877 2.133115 1.842632 
1 1 1   20   32   20 o   14.172   0.3859   2.0761   0.1092   2.2131   0.1540   1.9377   0.1547   14.659   0.5253   13.685   0.5653 0.9738512 0.7717122 
1 1 1   20   32   21 o   5.0928   0.8429   0.3201   0.0927   0.4717   0.1285   0.1556   0.1339   6.5061   0.9876   3.6796   1.3661 2.826435 1.685732 
1 1 1   20   32   22 o   3.5788   0.9082   0.1318   0.0910   0.2419   0.1294   0.0240   0.1280   4.3641   1.3475   2.7935   1.2181 1.570587 1.816499 
1 1 1   20   32   23 o   6.7294   0.6449   0.5028   0.0859   0.5681   0.1203   0.4348   0.1228   7.2319   0.8316   6.2270   0.9859 1.004903 1.289767 
1 1 1   20   32   24 o   3.6677   0.9103   0.1606   0.0831   0.1768   0.1132   0.1417   0.1222   3.8107   1.2684   3.5247   1.3061 0.2860105 1.820632 
1 1 1   20   32   25 o   3.3610   0.8842   0.1221   0.0795   0.0994   0.1069   0.1502   0.1189   3.1360   1.2064   3.5860   1.2929 -0.4499886 1.768334 
1 1 1   20   32   26 o   3.4820   0.8860   0.1394   0.0789   0.1414   0.1116   0.1374   0.1117   3.4986   1.2532   3.4654   1.2527 0.3320789E-01 1.771992 
1 1 1   20   32   27 o   3.8704   0.8624   0.1825   0.0748   0.1950   0.1025   0.1683   0.1094   4.0065   1.1918   3.7343   1.2468 0.2721488 1.724808 
1 1 1   20   32   28 o   6.6341   0.5600   0.4720   0.0741   0.4362   0.1006   0.5146   0.1095   6.3607   0.7910   6.9075   0.7929 -0.5468535 1.119973 
1 1 1   20   32   29 o   3.0997   0.8538   0.0919   0.0760   0.0736   0.1022   0.1147   0.1137   2.9130   1.1636   3.2865   1.2498 -0.3734879 1.707589 
1 1 1   20   32   30 o   5.5816   0.6688   0.3511   0.0726   0.3275   0.1053   0.3725   0.1002   5.3226   1.0263   5.8406   0.8580 -0.5180087 1.337698 
1 1 1   20   32   31 o   6.6868   0.5272   0.4895   0.0680   0.3568   0.0977   0.6139   0.0946   5.7185   0.8544   7.6552   0.6178 -1.936702 1.054353 
1 1 1   20   32   32 o   3.9156   0.7702   0.1821   0.0625   0.1779   0.0883   0.1864   0.0885   3.8689   1.0930   3.9623   1.0856 -0.9337902E-01 1.540497 
1 1 1   20   32   33 o   3.1000   0.7903   0.1035   0.0625   0.0989   0.0838   0.1093   0.0940   3.0311   1.0859   3.1689   1.1487 -0.1377935 1.580670 
1 1 1   20   32   34 o   2.5100   0.6955   0.0436   0.0535  -0.0015   0.0758   0.0885   0.0756   2.1275   0.9324   2.8925   1.0322 -0.7650154 1.391037 
1 1 1   20   32   35 o   2.1362   0.6405  -0.0097   0.0520  -0.0786   0.0733   0.0600   0.0738   1.6765   0.7990   2.5959   1.0013 -0.9193947 1.281027 
1 1 1   20   32   36 o   2.6547   0.6853   0.0699   0.0477   0.0571   0.0673   0.0827   0.0676   2.5180   0.9606   2.7914   0.9777 -0.2734084 1.370598 
1 1 1   20   32   37 o   2.3265   0.6531   0.0372   0.0464   0.0118   0.0657   0.0624   0.0655   2.0939   0.8918   2.5592   0.9544 -0.4653130 1.306188 
1 1 1   20   32   38 o   2.4655   0.6421   0.0547   0.0432   0.0258   0.0610   0.0836   0.0610   2.1547   0.8844   2.7763   0.9312 -0.6215975 1.284282 
1 1 1   20   32   39 o   2.2808   0.6229   0.0423   0.0407   0.0548   0.0568   0.0293   0.0582   2.4087   0.8909   2.1528   0.8707 0.2558615 1.245782 
1 1 1   20   32   40 o   2.5267   0.6851   0.0561   0.0483   0.0665   0.0725   0.0478   0.0647   2.6516   1.0011   2.4018   0.9354 0.2498026 1.370111 
1 1 1   20   33    0 o   7.7871   0.7513   0.6470   0.1628   0.6470   0.1628   0.6470   0.1628   7.7871   1.0624   7.7871   1.0624 0.000000 0.000000 
1 1 1   20   33    1 o   12.710   0.4630   1.6659   0.1176   1.7132   0.1706   1.6231   0.1623   12.877   0.6626   12.543   0.6470 0.3335276 0.9260935 
1 1 1   20   33    2 o   9.9392   0.5507   1.0306   0.1088   1.1926   0.1581   0.8850   0.1500   10.701   0.7387   9.1775   0.8170 1.523353 1.101419 
1 1 1   20   33    3 o   6.0573   0.9509   0.4297   0.1125   0.3757   0.1571   0.4865   0.1611   5.6191   1.4014   6.4955   1.2858 -0.8764081 1.901846 
1 1 1   20   33    4 o   5.4803   0.9996   0.3586   0.1104   0.3395   0.1533   0.3792   0.1590   5.3267   1.4148   5.6339   1.4124 -0.3071809 1.999192 
1 1 1   20   33    5 o   8.7778   0.6728   0.8343   0.1165   0.7481   0.1729   0.9060   0.1577   8.2999   1.0415   9.2558   0.8521 -0.9558649 1.345623 
1 1 1   20   33    6 o   9.5924   0.5856   0.9730   0.1119   1.0668   0.1585   0.8798   0.1581   10.079   0.7864   9.1058   0.8680 0.9731646 1.171267 
1 1 1   20   33    7 o   3.2547   0.9784   0.0498   0.1115   0.0602   0.1577   0.0393   0.1576   3.3086   1.3943   3.2008   1.3730 0.1077721 1.956793 
1 1 1   20   33    8 o   6.6409   0.8682   0.5007   0.1121   0.4059   0.1528   0.6112   0.1650   5.8476   1.3356   7.4342   1.1095 -1.586637 1.736362 
1 1 1   20   33    9 o   7.1516   0.7884   0.5746   0.1093   0.6473   0.1547   0.5022   0.1544   7.7072   1.0034   6.5961   1.2162 1.111088 1.576721 
1 1 1   20   33   10 o   8.2393   0.6656   0.7377   0.1091   0.7836   0.1503   0.6865   0.1586   8.5520   0.8785   7.9265   1.0002 0.6255012 1.331200 
1 1 1   20   33   11 o   9.3710   0.5747   0.9345   0.1070   0.8074   0.1492   1.0692   0.1536   8.6811   0.8593   10.061   0.7634 -1.379972 1.149428 
1 1 1   20   33   12 o   3.2991   0.9728   0.0770   0.1067   0.0754   0.1486   0.0786   0.1533   3.2763   1.3655   3.3220   1.3859 -0.4570103E-01 1.945592 
1 1 1   20   33   13 o   2.9390   0.9338  -0.0118   0.1144  -0.0205   0.1560  -0.0016   0.1682   2.8541   1.2882   3.0239   1.3522 -0.1698518 1.867577 
1 1 1   20   33   14 o   4.7811   1.0514   0.2888   0.1110   0.3596   0.1701   0.2364   0.1465   5.2334   1.5297   4.3288   1.4428 0.9046569 2.102796 
1 1 1   20   33   15 o   3.4909   0.9575   0.1205   0.0983   0.0590   0.1361   0.1874   0.1420   3.0563   1.2922   3.9255   1.4132 -0.8692398 1.914910 
1 1 1   20   33   16 o   5.0264   0.9344   0.3154   0.0950   0.2799   0.1279   0.3591   0.1420   4.7155   1.3101   5.3373   1.3326 -0.6217747 1.868783 
1 1 1   20   33   17 o   3.0578   0.9226  -0.0167   0.1032  -0.1352   0.1295   0.1900   0.1710   2.1685   1.0401   3.9470   1.5240 -1.778449 1.845132 
1 1 1   20   33   18 o   5.4982   0.8286   0.3687   0.0907   0.4793   0.1263   0.2510   0.1302   6.5541   0.9635   4.4423   1.3483 2.111846 1.657138 
1 1 1   20   33   19 o   3.6750   0.9358   0.1579   0.0890   0.1209   0.1239   0.1972   0.1279   3.3699   1.2981   3.9801   1.3481 -0.6101813 1.871525 
1 1 1   20   33   20 o   4.3811   0.9124   0.2400   0.0854   0.2260   0.1194   0.2547   0.1222   4.2526   1.2908   4.5096   1.2898 -0.2569871 1.824746 
1 1 1   20   33   21 o   5.5388   0.7664   0.3550   0.0831   0.2912   0.1143   0.4266   0.1210   4.9058   1.1779   6.1719   0.9806 -1.266178 1.532711 
1 1 1   20   33   22 o   2.8293   0.8430   0.0416   0.0820   0.0849   0.1212   0.0050   0.1114   3.1066   1.2564   2.5520   1.1244 0.5545568 1.686098 
1 1 1   20   33   23 o   3.2855   0.8505   0.1160   0.0747   0.1560   0.1051   0.0752   0.1061   3.6207   1.2224   2.9502   1.1828 0.6704302 1.700901 
1 1 1   20   33   24 o   2.5579   0.7943   0.0055   0.0789   0.0310   0.1088  -0.0227   0.1145   2.6752   1.1438   2.4405   1.1025 0.2346804 1.588695 
1 1 1   20   33   25 o   8.1875   0.4737   0.7069   0.0775   0.6855   0.1068   0.7307   0.1127   8.0619   0.6622   8.3131   0.6776 -0.2511978 0.9474897 
1 1 1   20   33   26 o   3.5462   0.8349   0.1461   0.0719   0.1948   0.1006   0.0952   0.1028   4.0095   1.1776   3.0830   1.1837 0.9264848 1.669728 
1 1 1   20   33   27 o   3.5867   0.8322   0.1526   0.0689   0.1554   0.0957   0.1496   0.0994   3.6158   1.1653   3.5576   1.1884 0.5822396E-01 1.664415 
1 1 1   20   33   28 o   3.9849   0.7639   0.1889   0.0646   0.2470   0.0911   0.1299   0.0918   4.6111   1.0149   3.3587   1.1421 1.252461 1.527883 
1 1 1   20   33   29 o   4.1960   0.7613   0.2118   0.0652   0.1656   0.0960   0.2515   0.0889   3.7182   1.1637   4.6739   0.9819 -0.9557419 1.522589 
1 1 1   20   33   30 o   3.0049   0.6943   0.0857   0.0557   0.1721   0.0788  -0.0002   0.0786   3.8387   1.0122   2.1711   0.9506 1.667553 1.388624 
1 1 1   20   33   31 o   6.8637   0.3914   0.4812   0.0533   0.5718   0.0812   0.4128   0.0706   7.4247   0.5471   6.3026   0.5598 1.122051 0.7828086 
1 1 1   20   33   32 o   2.1096   0.6588  -0.0070   0.0546   0.0070   0.0732  -0.0247   0.0821   2.1533   0.9299   2.0659   0.9334 0.8730674E-01 1.317570 
1 1 1   20   33   33 o   3.3246   0.6691   0.1263   0.0475   0.0969   0.0670   0.1562   0.0674   2.9543   0.9755   3.6948   0.9160 -0.7405198 1.338160 
1 1 1   20   33   34 o   2.8669   0.6501   0.0854   0.0455   0.1365   0.0649   0.0362   0.0638   3.4524   0.9226   2.2814   0.9160 1.171002 1.300115 
1 1 1   20   33   35 o   5.2271   0.3954   0.2835   0.0413   0.3022   0.0594   0.2661   0.0574   5.3964   0.5507   5.0578   0.5676 0.3385410 0.7908303 
1 1 1   20   33   36 o   2.4535   0.6353   0.0552   0.0420   0.0812   0.0595   0.0295   0.0592   2.7415   0.9196   2.1655   0.8770 0.5760615 1.270693 
1 1 1   20   33   37 o   5.2175   0.3822   0.2785   0.0396   0.3139   0.0606   0.2522   0.0523   5.4990   0.5512   4.9359   0.5296 0.5630841 0.7644330 
1 1 1   20   34    0 o   2.3507   1.0270   0.0707   0.1311   0.0707   0.1311   0.0707   0.1311   2.3507   1.4523   2.3507   1.4523 0.000000 0.000000 
1 1 1   20   34    1 o   3.2024   0.9158   0.0876   0.0922   0.0493   0.1309   0.1253   0.1299   2.9647   1.2608   3.4402   1.3285 -0.4755001 1.831532 
1 1 1   20   34    2 o   5.8963   0.8028   0.4094   0.0912   0.3918   0.1283   0.4273   0.1295   5.7491   1.1567   6.0434   1.1135 -0.2943025 1.605578 
1 1 1   20   34    3 o   2.6907   0.8476  -0.0033   0.0926  -0.0048   0.1307  -0.0019   0.1313   2.6813   1.1958   2.7000   1.2015 -0.1864076E-01 1.695112 
1 1 1   20   34    4 o   3.9668   0.9547   0.1947   0.0906   0.1937   0.1252   0.1959   0.1314   3.9594   1.3340   3.9742   1.3662 -0.1476407E-01 1.909482 
1 1 1   20   34    5 o   3.2206   0.9126   0.0894   0.0908   0.0394   0.1238   0.1475   0.1337   2.8451   1.2186   3.5961   1.3587 -0.7509985 1.825107 
1 1 1   20   34    6 o   4.4721   0.8726   0.2469   0.0948   0.0680   0.1382   0.4061   0.1304   3.1032   1.3065   5.8409   1.1570 -2.737661 1.745135 
1 1 1   20   34    7 o   7.7241   0.5787   0.6452   0.0892   0.5940   0.1236   0.7009   0.1290   7.3920   0.8357   8.0562   0.8006 -0.6642642 1.157366 
1 1 1   20   34    8 o   8.2160   0.5351   0.7250   0.0877   0.7626   0.1219   0.6847   0.1262   8.4630   0.7201   7.9690   0.7917 0.4940510 1.070148 
1 1 1   20   34    9 o   5.6220   0.8332   0.3785   0.0903   0.3700   0.1216   0.3890   0.1349   5.5907   1.1271   5.6533   1.2272 -0.6260109E-01 1.666315 
1 1 1   20   34   10 o   4.1737   0.9413   0.2191   0.0886   0.2277   0.1249   0.2104   0.1256   4.2505   1.3265   4.0968   1.3359 0.1537223 1.882582 
1 1 1   20   34   11 o   6.5547   0.6615   0.4789   0.0860   0.5300   0.1200   0.4251   0.1234   6.9644   0.8618   6.1450   1.0037 0.8193908 1.322932 
1 1 1   20   34   12 o   2.6602   0.8317   0.0031   0.0872  -0.0216   0.1201   0.0306   0.1269   2.4999   1.1292   2.8205   1.2214 -0.3205578 1.663416 
1 1 1   20   34   13 o   3.1053   0.8966   0.0816   0.0881   0.0842   0.1211   0.0786   0.1284   3.1016   1.2552   3.1091   1.2806 -0.7529736E-02 1.793168 
1 1 1   20   34   14 o   2.9475   0.8807   0.0534   0.0891   0.0673   0.1314   0.0416   0.1212   3.0578   1.2799   2.8373   1.2101 0.2204940 1.761326 
1 1 1   20   34   15 o   3.4502   0.8862   0.1294   0.0805   0.0824   0.1096   0.1845   0.1187   3.0239   1.2062   3.8765   1.2988 -0.8525586 1.772488 
1 1 1   20   34   16 o   2.8289   0.8434   0.0472   0.0817   0.0556   0.1155   0.0387   0.1156   2.8807   1.2026   2.7771   1.1829 0.1036253 1.686853 
1 1 1   20   34   17 o   3.1827   0.8896   0.0980   0.0839   0.1053   0.1127   0.0888   0.1257   3.2085   1.2376   3.1569   1.2782 0.5159688E-01 1.779170 
1 1 1   20   34   18 o   2.8534   0.8299   0.0566   0.0770   0.0240   0.1084   0.0898   0.1095   2.6302   1.1337   3.0766   1.2122 -0.4464881 1.659758 
1 1 1   20   34   19 o   3.5923   0.8861   0.1518   0.0788   0.1267   0.1126   0.1759   0.1105   3.3793   1.2531   3.8052   1.2531 -0.4259796 1.772136 
1 1 1   20   34   20 o   2.5575   0.8013  -0.0047   0.0816  -0.0342   0.1111   0.0298   0.1202   2.3524   1.0707   2.7627   1.1923 -0.4103711 1.602535 
1 1 1   20   34   21 o   3.5620   0.8750   0.1495   0.0764   0.1587   0.1036   0.1385   0.1133   3.6460   1.2134   3.4780   1.2610 0.1679888 1.750027 
1 1 1   20   34   22 o   2.7714   0.8395   0.0341   0.0832   0.0174   0.1170   0.0512   0.1185   2.6682   1.1641   2.8745   1.2099 -0.2062385 1.678993 
1 1 1   20   34   23 f   2.3197   0.7479  -0.0468   0.0775  -0.0923   0.1049   0.0078   0.1149   2.0405   0.9643   2.5989   1.1436 -0.5583439 1.495869 
1 1 1   20   34   24 o   2.4039   0.7515  -0.0062   0.0719   0.0225   0.1015  -0.0351   0.1019   2.5584   1.0998   2.2495   1.0244 0.3089352 1.502944 
1 1 1   20   34   25 o   2.7725   0.7962   0.0577   0.0691   0.0411   0.0954   0.0759   0.1002   2.6271   1.0947   2.9178   1.1564 -0.2907350 1.592364 
1 1 1   20   34   26 o   2.8746   0.7734   0.0804   0.0616   0.0763   0.0877   0.0845   0.0866   2.8403   1.0926   2.9088   1.0949 -0.6853771E-01 1.546793 
1 1 1   20   34   27 o   2.0413   0.6592  -0.0408   0.0608  -0.0686   0.0853  -0.0121   0.0866   1.8892   0.8864   2.1934   0.9759 -0.3041376 1.318339 
1 1 1   20   34   28 o   3.2459   0.7131   0.1088   0.0552   0.1904   0.0834   0.0451   0.0737   4.0301   1.0303   2.4616   0.9862 1.568549 1.426228 
1 1 1   20   34   29 o   2.9299   0.7130   0.0922   0.0513   0.0687   0.0724   0.1160   0.0727   2.6723   1.0020   3.1875   1.0145 -0.5151572 1.425924 
1 1 1   20   34   30 o   3.3474   0.6763   0.1287   0.0478   0.1140   0.0676   0.1434   0.0674   3.1622   0.9740   3.5326   0.9385 -0.3703966 1.352507 
1 1 1   20   34   31 o   2.8353   0.6994   0.0860   0.0487   0.0908   0.0652   0.0800   0.0733   2.8775   0.9630   2.7931   1.0145 0.8434439E-01 1.398734 
1 1 1   20   34   32 o   2.5739   0.6704   0.0644   0.0455   0.0598   0.0636   0.0692   0.0651   2.5182   0.9406   2.6295   0.9555 -0.1113091 1.340729 
1 1 1   20   34   33 o   5.0749   0.3880   0.2673   0.0394   0.2613   0.0561   0.2732   0.0553   5.0151   0.5589   5.1348   0.5384 -0.1197515 0.7759919 
1 1 1   20   34   34 o   2.7931   0.8393   0.0349   0.0848   0.0843   0.1080  -0.0448   0.1371   3.0281   1.2004   2.5581   1.1732 0.4699814 1.678500 
1 1 1   20   35    0 o   2.3623   0.9889   0.0838   0.1118   0.0838   0.1118   0.0838   0.1118   2.3623   1.3986   2.3623   1.3986 0.000000 0.000000 
1 1 1   20   35    1 o   8.3761   0.4483   0.7373   0.0750   0.7780   0.1061   0.6966   0.1061   8.6190   0.6155   8.1332   0.6520 0.4858036 0.8966508 
1 1 1   20   35    2 o   2.8992   0.8086   0.0455   0.0774   0.1506   0.1096  -0.0587   0.1092   3.5742   1.2461   2.2243   1.0307 1.349865 1.617114 
1 1 1   20   35    3 o   3.6754   0.8514   0.1579   0.0763   0.0888   0.1090   0.2241   0.1067   3.0671   1.2093   4.2836   1.1987 -1.216544 1.702775 
1 1 1   20   35    4 o   3.8551   0.8666   0.1801   0.0767   0.1388   0.1094   0.2201   0.1076   3.4716   1.2410   4.2386   1.2098 -0.7670076 1.733137 
1 1 1   20   35    5 o   3.1478   0.8178   0.0769   0.0774  -0.0358   0.1083   0.1946   0.1107   2.3157   1.0549   3.9799   1.2499 -1.664181 1.635529 
1 1 1   20   35    6 o   3.6599   0.8501   0.1541   0.0758   0.0863   0.1058   0.2256   0.1085   3.0301   1.1924   4.2897   1.2118 -1.259615 1.700144 
1 1 1   20   35    7 o   5.7411   0.7155   0.3804   0.0789   0.3389   0.1184   0.4135   0.1058   5.3296   1.1435   6.1526   0.8602 -0.8230796 1.430939 
1 1 1   20   35    8 o   2.9457   0.7986   0.0549   0.0750  -0.0526   0.1061   0.1618   0.1059   2.2164   1.0228   3.6750   1.2266 -1.458556 1.597110 
1 1 1   20   35    9 o   3.5509   0.8579   0.1481   0.0735   0.1329   0.1030   0.1640   0.1048   3.4059   1.2057   3.6959   1.2207 -0.2899792 1.715771 
1 1 1   20   35   10 o   4.4141   0.8364   0.2339   0.0749   0.2097   0.0992   0.2659   0.1141   4.1684   1.1520   4.6597   1.2128 -0.4913282 1.672735 
1 1 1   20   35   11 o   2.9570   0.8305   0.0752   0.0746   0.0405   0.1075   0.1076   0.1037   2.7234   1.1496   3.1906   1.1990 -0.4672451 1.661061 
1 1 1   20   35   12 o   2.9369   0.8279   0.0758   0.0730   0.0769   0.1025   0.0747   0.1040   2.9401   1.1683   2.9336   1.1732 0.6425381E-02 1.655734 
1 1 1   20   35   13 o   2.4571   0.7636   0.0031   0.0725  -0.0057   0.1011   0.0124   0.1041   2.3911   1.0600   2.5231   1.0995 -0.1320608 1.527264 
1 1 1   20   35   14 o   3.8527   0.8742   0.1804   0.0765   0.1984   0.1092   0.1630   0.1073   4.0191   1.2378   3.6862   1.2348 0.3328922 1.748410 
1 1 1   20   35   15 o   4.6953   0.7777   0.2631   0.0720   0.2973   0.1004   0.2268   0.1034   5.0646   1.0269   4.3260   1.1681 0.7385812 1.555362 
1 1 1   20   35   16 o   2.7738   0.8257   0.0433   0.0784   0.0643   0.1114   0.0227   0.1103   2.9085   1.1944   2.6391   1.1405 0.2694097 1.651484 
1 1 1   20   35   17 o   3.0500   0.8736   0.0749   0.0822   0.0466   0.1079   0.1142   0.1269   2.7653   1.1587   3.3346   1.3078 -0.5693064 1.747237 
1 1 1   20   35   18 o   3.0103   0.8206   0.0819   0.0728   0.0293   0.1043   0.1319   0.1017   2.6264   1.1215   3.3943   1.1982 -0.7678657 1.641209 
1 1 1   20   35   19 o   2.7416   0.8027   0.0501   0.0720   0.0434   0.1038   0.0563   0.1000   2.7121   1.1366   2.7711   1.1338 -0.5900145E-01 1.605407 
1 1 1   20   35   20 o   2.8296   0.7951   0.0613   0.0689   0.0193   0.0947   0.1086   0.1004   2.4730   1.0625   3.1862   1.1831 -0.7132463 1.590184 
1 1 1   20   35   21 o   2.6271   0.7722   0.0387   0.0678   0.0083   0.0957   0.0692   0.0959   2.4161   1.0537   2.8380   1.1293 -0.4219193 1.544490 
1 1 1   20   35   22 o   2.2293   0.6981  -0.0117   0.0627  -0.0429   0.0901   0.0176   0.0872   2.0723   0.9506   2.3863   1.0225 -0.3139474 1.396100 
1 1 1   20   35   23 o   2.9722   0.7651   0.0925   0.0594   0.0774   0.0846   0.1072   0.0834   2.8325   1.0776   3.1120   1.0863 -0.2794907 1.530169 
1 1 1   20   35   24 o   2.1005   0.6651  -0.0175   0.0577  -0.0150   0.0823  -0.0199   0.0809   2.1238   0.9479   2.0771   0.9331 0.4671526E-01 1.330118 
1 1 1   20   35   25 o   2.0255   0.6469  -0.0271   0.0562  -0.0073   0.0796  -0.0469   0.0795   2.1376   0.9450   1.9134   0.8838 0.2242268 1.293850 
1 1 1   20   35   26 f   2.8009   0.7232   0.0801   0.0528   0.0798   0.0742   0.0804   0.0751   2.7953   1.0198   2.8065   1.0258 -0.1114535E-01 1.446491 
1 1 1   20   35   27 o   2.5979   0.7169   0.0555   0.0541   0.0783   0.0799   0.0361   0.0735   2.8135   1.0532   2.3824   0.9730 0.4311068 1.433833 
1 1 1   20   35   28 o   3.0039   0.6929   0.0987   0.0518   0.1453   0.0695   0.0403   0.0778   3.5492   0.9573   2.4586   1.0019 1.090608 1.385725 
1 1 1   20   35   29 o   1.9584   0.6089  -0.0051   0.0458  -0.0056   0.0620  -0.0046   0.0680   1.9126   0.8409   2.0043   0.8809 -0.9168971E-01 1.217831 
1 1 1   20   35   30 o   2.2870   0.6160   0.0244   0.0456   0.0912   0.0624  -0.0525   0.0669   2.8750   0.9415   1.6989   0.7947 1.176153 1.232031 
1 1 1   20   36    0 f   3.1540   1.0293   0.1611   0.1004   0.1611   0.1004   0.1611   0.1004   3.1540   1.4556   3.1540   1.4556 0.000000 0.000000 
1 1 1   20   36    1 o   3.6005   0.8409   0.1530   0.0711   0.1814   0.1012   0.1252   0.1000   3.8701   1.1915   3.3308   1.1869 0.5392520 1.681827 
1 1 1   20   36    2 o   3.2300   0.8177   0.1079   0.0709   0.0446   0.1003   0.1710   0.1001   2.6922   1.1221   3.7677   1.1898 -1.075520 1.635436 
1 1 1   20   36    3 o   6.2041   0.5903   0.4182   0.0727   0.3564   0.1010   0.4845   0.1046   5.6973   0.8865   6.7108   0.7796 -1.013544 1.180521 
1 1 1   20   36    4 o   2.5576   0.7553  -0.0117   0.0732  -0.1289   0.1020   0.1125   0.1051   1.8781   0.9062   3.2370   1.2086 -1.358860 1.510598 
1 1 1   20   36    5 o   7.8109   0.4450   0.6403   0.0695   0.6439   0.0974   0.6366   0.0992   7.8377   0.6213   7.7840   0.6373 0.5371189E-01 0.8900359 
1 1 1   20   36    6 o   4.1354   0.7986   0.2057   0.0692   0.2508   0.0975   0.1600   0.0981   4.6098   1.0764   3.6611   1.1799 0.9486718 1.597119 
1 1 1   20   36    7 o   2.3455   0.7385  -0.0123   0.0706   0.0105   0.0972  -0.0378   0.1028   2.4445   1.0640   2.2465   1.0246 0.1979885 1.477069 
1 1 1   20   36    8 o   3.0186   0.8226   0.0867   0.0715   0.0525   0.1031   0.1184   0.0994   2.7687   1.1447   3.2685   1.1815 -0.4998398 1.645110 
1 1 1   20   36    9 o   2.2630   0.7227  -0.0240   0.0695  -0.0227   0.0957  -0.0254   0.1010   2.2402   1.0101   2.2859   1.0338 -0.4563069E-01 1.445403 
1 1 1   20   36   10 o   3.8371   0.8375   0.1769   0.0713   0.1484   0.0994   0.2070   0.1023   3.5464   1.1889   4.1277   1.1798 -0.5812857 1.674942 
1 1 1   20   36   11 o   2.3923   0.7533  -0.0254   0.0750  -0.0832   0.1031   0.0394   0.1092   2.0539   0.9661   2.7306   1.1560 -0.6767457 1.506580 
1 1 1   20   36   12 o   2.4127   0.7512  -0.0278   0.0742  -0.1082   0.1019   0.0629   0.1082   1.9485   0.9318   2.8769   1.1787 -0.9283870 1.502472 
1 1 1   20   36   13 o   2.3304   0.7544  -0.0432   0.0798  -0.0452   0.1124  -0.0413   0.1133   2.3166   1.0622   2.3442   1.0715 -0.2757621E-01 1.508806 
1 1 1   20   36   14 o   2.5763   0.7851   0.0201   0.0735   0.0392   0.1072   0.0032   0.1009   2.7127   1.1467   2.4400   1.0727 0.2727380 1.570240 
1 1 1   20   36   15 o   2.9051   0.8038   0.0779   0.0677   0.0789   0.0941   0.0767   0.0975   2.9032   1.1287   2.9070   1.1446 -0.3794193E-02 1.607504 
1 1 1   20   36   16 o   2.2544   0.7075  -0.0093   0.0639  -0.0091   0.0891  -0.0095   0.0917   2.2404   0.9940   2.2685   1.0072 -0.2808619E-01 1.415079 
1 1 1   20   36   17 o   4.5582   0.6847   0.2389   0.0604   0.2478   0.0838   0.2294   0.0873   4.6706   0.9301   4.4458   1.0050 0.2248330 1.369361 
1 1 1   20   36   18 o   2.1039   0.6688  -0.0222   0.0593  -0.0036   0.0809  -0.0437   0.0871   2.1779   0.9590   2.0299   0.9325 0.1479764 1.337680 
1 1 1   20   36   19 o   2.3637   0.6964   0.0265   0.0551   0.0050   0.0770   0.0490   0.0788   2.1861   0.9492   2.5413   1.0192 -0.3551950 1.392761 
1 1 1   20   36   20 o   3.7875   0.6838   0.1657   0.0520   0.1573   0.0723   0.1746   0.0749   3.6885   0.9677   3.8866   0.9662 -0.1980987 1.367516 
1 1 1   20   36   21 o   1.8786   0.6219  -0.0653   0.0585  -0.0539   0.0869  -0.0748   0.0792   1.9793   0.9181   1.7780   0.8393 0.2013322 1.243898 
1 1 1   20   36   22 o   2.5670   0.7045   0.0571   0.0518   0.0638   0.0735   0.0504   0.0730   2.6315   1.0038   2.5025   0.9888 0.1289697 1.409005 
1 1 1   20   36   23 o   4.1115   0.6399   0.1924   0.0512   0.1831   0.0736   0.2011   0.0712   3.9965   0.9363   4.2264   0.8723 -0.2298422 1.279704 
1 1 1   20   36   24 o   2.0492   0.6436  -0.0116   0.0527  -0.0149   0.0716  -0.0077   0.0779   1.9841   0.8848   2.1144   0.9349 -0.1302929 1.287218 
1 1 1   20   36   25 o   3.1642   0.6633   0.1142   0.0450   0.1212   0.0622   0.1066   0.0653   3.2594   0.9162   3.0690   0.9595 0.1903861 1.326641 
1 1 1   20   36   26 o   2.2107   0.6646   0.0154   0.0513   0.0220   0.0750   0.0096   0.0704   2.2849   0.9621   2.1365   0.9171 0.1484084 1.329197 
1 1 1   20   37    0 o   1.8620   0.8117   0.0394   0.0816   0.0394   0.0816   0.0394   0.0816   1.8620   1.1480   1.8620   1.1480 0.000000 0.000000 
1 1 1   20   37    1 o   6.1232   0.4346   0.3925   0.0532   0.3955   0.0760   0.3897   0.0745   6.1440   0.6188   6.1024   0.6103 0.4163170E-01 0.8691123 
1 1 1   20   37    2 o   2.3554   0.6997   0.0240   0.0562   0.0067   0.0795   0.0412   0.0795   2.2276   0.9657   2.4832   1.0128 -0.2556074 1.399387 
1 1 1   20   37    3 o   3.1075   0.7319   0.1046   0.0554   0.0620   0.0774   0.1493   0.0794   2.6430   1.0246   3.5719   1.0454 -0.9289141 1.463766 
1 1 1   20   37    4 o   5.4469   0.4958   0.3153   0.0535   0.2634   0.0745   0.3704   0.0768   4.9610   0.7511   5.9327   0.6475 -0.9717216 0.9916728 
1 1 1   20   37    5 o   2.9441   0.7615   0.0891   0.0591   0.1108   0.0842   0.0679   0.0831   3.1510   1.0924   2.7372   1.0611 0.4137995 1.522963 
1 1 1   20   37    6 o   3.5725   0.7462   0.1494   0.0574   0.1276   0.0811   0.1714   0.0813   3.3240   1.0732   3.8210   1.0372 -0.4970260 1.492482 
1 1 1   20   37    7 o   2.8088   0.7544   0.0744   0.0592   0.0519   0.0841   0.0966   0.0835   2.6100   1.0502   3.0076   1.0833 -0.3975835 1.508783 
1 1 1   20   37    8 f   1.9681   0.6486  -0.0698   0.0635  -0.0221   0.0901  -0.1170   0.0895   2.1782   0.9812   1.7581   0.8485 0.4201158 1.297182 
1 1 1   20   37    9 o   3.0131   0.7609   0.0958   0.0585   0.1212   0.0849   0.0728   0.0808   3.2600   1.0987   2.7661   1.0529 0.4939263 1.521760 
1 1 1   20   37   10 o   3.1986   0.7178   0.1102   0.0558   0.1753   0.0797   0.0476   0.0782   3.8733   1.0163   2.5240   1.0139 1.349269 1.435543 
1 1 1   20   37   11 o   3.4264   0.7328   0.1363   0.0546   0.1218   0.0767   0.1512   0.0779   3.2575   1.0424   3.5954   1.0303 -0.3379173 1.465621 
1 1 1   20   37   12 o   2.3208   0.6713   0.0114   0.0537  -0.0515   0.0742   0.0808   0.0779   1.8156   0.8445   2.8260   1.0437 -1.010393 1.342577 
1 1 1   20   37   13 f   1.9085   0.6141  -0.0308   0.0516  -0.0275   0.0722  -0.0343   0.0738   1.9168   0.8701   1.9001   0.8669 0.1666737E-01 1.228267 
1 1 1   20   37   14 o   2.9381   0.6953   0.0881   0.0505   0.1406   0.0744   0.0430   0.0689   3.4790   1.0098   2.3971   0.9562 1.081851 1.390679 
1 1 1   20   37   15 o   3.5042   0.6629   0.1411   0.0476   0.1574   0.0672   0.1247   0.0675   3.7118   0.9112   3.2966   0.9632 0.4152434 1.325878 
1 1 1   20   37   16 f   3.2676   0.6561   0.1217   0.0458   0.1505   0.0648   0.0928   0.0647   3.6351   0.8955   2.9002   0.9590 0.7349234 1.312111 
1 1 1   20   37   17 f   2.3727   0.6596   0.0402   0.0481   0.0717   0.0638  -0.0012   0.0732   2.6491   0.9477   2.0963   0.9176 0.5528514 1.319106 
1 1 1   20   37   18 o   3.8830   0.5614   0.1680   0.0421   0.1850   0.0592   0.1504   0.0600   4.1077   0.7483   3.6583   0.8372 0.4494171 1.122867 
1 1 1   20   37   19 o   2.5926   0.6483   0.0690   0.0421   0.0715   0.0595   0.0665   0.0596   2.6216   0.9177   2.5637   0.9160 0.5795598E-01 1.296605 
1 1 1   20   37   20 o   2.0447   0.6004   0.0109   0.0420   0.0463   0.0606  -0.0220   0.0584   2.3479   0.9069   1.7416   0.7870 0.6063068 1.200799 
1 1 1   20   37   21 o   2.6462   0.7034   0.0562   0.0533   0.0099   0.0729   0.1095   0.0781   2.1695   0.9323   3.1228   1.0536 -0.9533648 1.406807 
1 1 1   20   38    0 o   2.0482   0.8329   0.0630   0.0758   0.0630   0.0758   0.0630   0.0758   2.0482   1.1779   2.0482   1.1779 0.000000 0.000000 
1 1 1   20   38    1 o   4.3856   0.5706   0.2108   0.0489   0.2256   0.0695   0.1962   0.0689   4.5889   0.7572   4.1824   0.8538 0.4065452 1.141145 
1 1 1   20   38    2 o   4.4801   0.5524   0.2186   0.0482   0.1944   0.0673   0.2442   0.0692   4.1726   0.8355   4.7877   0.7228 -0.6151562 1.104799 
1 1 1   20   38    3 o   2.7986   0.7178   0.0802   0.0524   0.0627   0.0763   0.0958   0.0720   2.6405   1.0183   2.9567   1.0118 -0.3161585 1.435537 
1 1 1   20   38    4 o   2.2644   0.6694   0.0218   0.0511   0.0414   0.0735   0.0034   0.0712   2.4271   0.9798   2.1018   0.9124 0.3252926 1.338840 
1 1 1   20   38    5 o   2.4726   0.6884   0.0484   0.0503   0.0354   0.0704   0.0619   0.0719   2.3438   0.9540   2.6014   0.9927 -0.2576203 1.376757 
1 1 1   20   38    6 o   3.1451   0.6952   0.1122   0.0491   0.1319   0.0691   0.0921   0.0698   3.3824   0.9705   2.9078   0.9958 0.4745593 1.390481 
1 1 1   20   38    7 o   2.0989   0.6322   0.0077   0.0476   0.0335   0.0672  -0.0183   0.0675   2.2924   0.9322   1.9054   0.8544 0.3869870 1.264489 
1 1 1   20   38    8 o   3.0065   0.6751   0.1015   0.0456   0.0964   0.0637   0.1068   0.0652   2.9415   0.9513   3.0716   0.9582 -0.1300957 1.350184 
1 1 1   20   38    9 o   1.7637   0.5699  -0.0413   0.0459  -0.0014   0.0660  -0.0786   0.0639   1.9987   0.8731   1.5286   0.7326 0.4701579 1.139744 
1 1 1   20   38   10 o   2.9702   0.6331   0.0962   0.0440   0.0451   0.0629   0.1454   0.0617   2.3580   0.9213   3.5823   0.8687 -1.224331 1.266282 
1 1 1   20   38   11 o   2.8738   0.6347   0.0883   0.0423   0.0517   0.0584   0.1286   0.0613   2.3874   0.8990   3.3602   0.8961 -0.9727025 1.269372 
1 1 1   20   38   12 o   5.2402   0.3705   0.2841   0.0388   0.2993   0.0549   0.2691   0.0548   5.3842   0.5100   5.0961   0.5375 0.2880926 0.7409496 
1 1 1   20   38   13 o   2.5852   0.6533   0.0666   0.0433   0.0850   0.0617   0.0486   0.0609   2.7961   0.9365   2.3744   0.9112 0.4216986 1.306644 
1 1 1   20   38   14 o   2.5379   0.7993  -0.0019   0.0789  -0.0111   0.1338   0.0031   0.0976   2.6701   1.1998   2.4057   1.0564 0.2644203 1.598605 
1 1 1   21    1    0 o  207.059   1.4966  428.900   8.7626  428.900   8.7626  428.900   8.7626  207.059   2.1165  207.059   2.1165 0.000000 0.000000 
1 1 1   21    1    1 o  460.918   2.3596  2125.18   21.752  2129.15   30.825  2121.24   30.699  461.347   3.3408  460.490   3.3333 0.8573608 4.719284 
1 1 1   21    1    2 o  208.971   1.4385  436.668   6.0115  441.457   8.5851  432.062   8.4204  210.095   2.0432  207.848   2.0256 2.247330 2.877080 
1 1 1   21    1    3 o  188.526   1.4017  355.443   5.2851  358.459   7.5107  352.485   7.4384  189.318   1.9836  187.734   1.9811 1.584076 2.803477 
1 1 1   21    1    4 o  236.357   1.5210  558.810   7.1888  567.062   10.135  550.454   10.199  238.113   2.1281  234.600   2.1736 3.513580 3.041949 
1 1 1   21    1    5 o  198.781   1.6412  395.229   6.5139  394.844   9.4896  395.572   8.9575  198.688   2.3881  198.873   2.2520 -0.1851654 3.282469 
1 1 1   21    1    6 o  295.203   1.9538  871.828   11.431  870.495   17.363  872.848   15.187  294.999   2.9429  295.407   2.5706 -0.4085693 3.907509 
1 1 1   21    1    7 o  339.643   2.1146  1153.72   14.361  1163.73   20.551  1144.17   20.077  341.082   3.0126  338.204   2.9682 2.877319 4.229196 
1 1 1   21    1    8 o  189.243   2.1598  358.157   8.1732  350.142   11.461  366.449   11.658  187.089   3.0631  191.397   3.0456 -4.307175 4.319506 
1 1 1   21    1    9 f  233.330   1.7745  544.587   8.2806  540.892   11.745  548.239   11.676  232.543   2.5254  234.118   2.4937 -1.574860 3.549053 
1 1 1   21    1   10 o  310.600   2.1317  962.604   13.080  949.649   17.150  980.617   20.223  308.117   2.7831  313.084   3.2296 -4.967072 4.263340 
1 1 1   21    1   11 o  256.724   1.8162  659.157   9.2996  660.521   13.672  657.984   12.686  256.968   2.6603  256.479   2.4732 0.4888611 3.632318 
1 1 1   21    1   12 o   87.033   2.2279   75.742   3.8754   71.965   5.4197   79.693   5.5438   84.813   3.1951   89.252   3.1057 -4.438675 4.455773 
1 1 1   21    1   13 o  154.428   1.7783  238.785   5.4528  240.556   7.3009  236.552   8.2001  155.079   2.3539  153.777   2.6662 1.301392 3.556654 
1 1 1   21    1   14 o  282.658   2.0273  799.477   11.428  801.949   15.600  796.614   16.790  283.134   2.7549  282.182   2.9750 0.9521484 4.054636 
1 1 1   21    1   15 o  250.846   1.7817  629.367   8.9379  624.184   12.532  634.732   12.751  249.796   2.5084  251.897   2.5311 -2.100937 3.563477 
1 1 1   21    1   16 o   27.426   4.5543   7.8521   2.4565   8.0427   3.4061   7.6455   3.5460   27.777   6.2782   27.076   6.5993 0.7009449 9.108608 
1 1 1   21    1   17 o  186.650   1.4654  348.782   5.4461  351.814   7.3798  345.157   8.0704  187.544   1.9675  185.756   2.1723 1.787643 2.930867 
1 1 1   21    1   18 o  127.177   1.7880  161.934   4.4683  162.464   5.8068  161.165   6.9965  127.438   2.2783  126.916   2.7563 0.5216064 3.576037 
1 1 1   21    1   19 o  244.887   1.7060  602.595   8.1997  614.102   10.674  586.030   12.807  247.763   2.1541  242.010   2.6460 5.752670 3.411964 
1 1 1   21    1   20 o  363.734   2.0673  1322.51   14.923  1311.66   19.869  1336.55   22.604  362.042   2.7440  365.427   3.0928 -3.384369 4.134564 
1 1 1   21    1   21 o  288.752   1.6952  833.830   9.7338  830.370   13.070  838.140   14.585  288.088   2.2684  289.415   2.5198 -1.327515 3.390449 
1 1 1   21    1   22 o  328.536   1.7161  1080.03   11.276  1083.83   15.942  1076.23   15.950  329.114   2.4220  327.958   2.4318 1.156586 3.432110 
1 1 1   21    1   23 o  119.388   1.0684  142.609   2.5503  144.977   3.5863  140.187   3.6273  120.391   1.4895  118.385   1.5320 2.006630 2.136713 
1 1 1   21    1   24 o   83.243   1.2655   69.378   2.1052   67.142   3.0031   71.538   2.9520   81.922   1.8329   84.564   1.7454 -2.641380 2.531030 
1 1 1   21    1   25 o  164.132   1.0935  269.511   3.5886  268.286   5.1258  270.689   5.0258  163.765   1.5650  164.498   1.5276 -0.7332611 2.186970 
1 1 1   21    1   26 o  206.336   1.1848  425.884   4.8885  423.177   6.8432  428.707   6.9857  205.667   1.6637  207.005   1.6873 -1.338165 2.369565 
1 1 1   21    1   27 o  117.298   0.9621  137.559   2.2563  133.008   3.1530  142.336   3.2302  115.310   1.3672  119.285   1.3540 -3.975502 1.924153 
1 1 1   21    1   28 o   44.384   1.4349   19.734   1.2703   19.452   1.8590   19.981   1.7399   44.085   2.1084   44.683   1.9470 -0.5984383 2.869831 
1 1 1   21    1   29 o  217.125   1.3228  471.879   5.7148  472.413   7.7038  471.227   8.5218  217.271   1.7729  216.980   1.9637 0.2909698 2.645607 
1 1 1   21    1   30 o   27.686   2.2390   7.6763   1.2233   9.4644   1.7844   6.0908   1.6803   30.730   2.9034   24.642   3.4094 6.088329 4.478099 
1 1 1   21    1   31 o   93.014   0.9808   86.383   1.8172   88.506   2.7077   84.643   2.4512   94.049   1.4395   91.978   1.3325 2.071198 1.961595 
1 1 1   21    1   32 o   86.941   0.8829   75.642   1.5347   76.435   2.1493   74.817   2.1920   87.406   1.2295   86.475   1.2674 0.9313049 1.765799 
1 1 1   21    1   33 o   64.800   1.0323   41.966   1.3327   41.422   1.8010   42.626   1.9812   64.338   1.3997   65.263   1.5179 -0.9245224 2.064688 
1 1 1   21    1   34 o  111.984   0.8618  125.477   1.9302  125.643   2.7234  125.309   2.7362  112.059   1.2151  111.909   1.2225 0.1497803 1.723691 
1 1 1   21    1   35 o   59.390   0.9214   35.197   1.0823   35.958   1.6672   34.643   1.4229   59.940   1.3907   58.840   1.2091 1.099976 1.842854 
1 1 1   21    1   36 o  120.212   0.8909  144.395   2.1235  142.980   2.8176  146.257   3.2307  119.536   1.1786  120.887   1.3363 -1.351089 1.781737 
1 1 1   21    1   37 o   57.399   0.8644   32.976   0.9922   33.372   1.3970   32.574   1.4095   57.747   1.2096   57.051   1.2353 0.6958885 1.728861 
1 1 1   21    1   38 o   55.498   0.9262   30.997   1.0195   32.338   1.3746   29.358   1.5199   56.842   1.2092   54.153   1.4033 2.689789 1.852409 
1 1 1   21    1   39 o   34.385   1.1400   11.821   0.7809   11.614   1.0540   12.074   1.1626   34.053   1.5476   34.716   1.6744 -0.6632576 2.280026 
1 1 1   21    1   40 o  108.382   0.7229  117.555   1.5665  117.672   2.1923  117.433   2.2394  108.438   1.0108  108.326   1.0336 0.1116409 1.445736 
1 1 1   21    1   41 o   24.837   1.3220   6.1658   0.6550   5.5766   0.9008   6.8268   0.9541   23.581   1.9101   26.094   1.8283 -2.512968 2.644072 
1 1 1   21    1   42 o   21.128   1.4535   4.5066   0.6101   4.7733   0.8326   4.1973   0.8966   21.812   1.9085   20.443   2.1929 1.369030 2.907074 
1 1 1   21    1   43 o   93.057   0.6538   86.653   1.2144   86.373   1.6649   86.970   1.7754   92.899   0.8961   93.214   0.9523 -0.3154984 1.307625 
1 1 1   21    1   44 o   35.197   0.7938   12.443   0.5571   13.217   0.7761   11.621   0.8001   36.331   1.0681   34.062   1.1744 2.269127 1.587511 
1 1 1   21    1   45 o   22.082   1.0826   4.8177   0.4695   3.6677   0.6266   6.2894   0.7089   19.118   1.6388   25.046   1.4151 -5.928337 2.165208 
1 1 1   21    1   46 o   47.572   0.5339   22.580   0.5040   22.103   0.6687   23.207   0.7667   46.995   0.7115   48.150   0.7962 -1.154648 1.067732 
1 1 1   21    1   47 o   17.456   1.4838   2.9080   0.5038   3.8670   0.8381   2.3657   0.6303   19.587   2.1395   15.325   2.0566 4.262351 2.967679 
1 1 1   21    1   48 f   8.0095   2.2345   0.2332   0.5580  -0.2527   0.7688   0.7741   0.8111   6.6010   2.9252   9.4180   3.3785 -2.817027 4.468930 
1 1 1   21    1   49 o   41.238   0.8090   17.044   0.6635   17.229   0.9949   16.895   0.8904   41.433   1.2006   41.043   1.0847 0.3900642 1.618072 
1 1 1   21    1   50 o   37.326   0.8348   13.978   0.6161   14.063   0.9466   13.916   0.8114   37.412   1.2651   37.240   1.0894 0.1725693 1.669554 
1 1 1   21    1   51 o   22.728   1.2780   5.0982   0.5482   5.5945   0.9672   4.8634   0.6653   23.487   2.0591   21.969   1.5143 1.517796 2.555941 
1 1 1   21    1   52 o   15.638   1.4603   2.5097   0.4519   2.3351   0.6754   2.6512   0.6080   15.118   2.2338   16.159   1.8815 -1.040793 2.920605 
1 1 1   21    1   53 o   21.069   0.9870   4.4878   0.4152   4.3965   0.6003   4.5715   0.5750   20.856   1.4392   21.281   1.3509 -0.4245205 1.973931 
1 1 1   21    1   54 o   28.092   0.8400   7.9993   0.4663   8.2244   0.6189   7.7039   0.7092   28.572   1.0831   27.611   1.2843 0.9604359 1.680061 
1 1 1   21    1   55 o   22.233   0.7719   4.9668   0.3407   5.1673   0.5180   4.8138   0.4524   22.617   1.1452   21.850   1.0352 0.7670670 1.543728 
1 1 1   21    1   56 o   25.638   0.6298   6.5764   0.3175   6.8581   0.5013   6.3879   0.4102   26.078   0.9612   25.198   0.8139 0.8798923 1.259549 
1 1 1   21    1   57 o   5.6569   1.5629   0.2066   0.2572   0.3375   0.3860   0.1021   0.3449   6.2380   2.3189   5.0757   2.0959 1.162284 3.125718 
1 1 1   21    1   58 o   6.6224   1.4345   0.4266   0.2340   0.0952   0.3318   0.7546   0.3301   4.9459   2.0497   8.2988   2.0076 -3.352886 2.869088 
1 1 1   21    1   59 o   5.3281   1.4837   0.1542   0.2472  -0.0768   0.3558   0.3697   0.3437   4.4943   1.9910   6.1620   2.2003 -1.667742 2.967399 
1 1 1   21    1   60 o   8.4537   1.3604   0.7974   0.2251   0.7177   0.3241   0.8716   0.3129   8.0003   2.0234   8.9071   1.8191 -0.9068222 2.720887 
1 1 1   21    1   61 o   20.589   0.4950   4.2919   0.2010   4.2959   0.3113   4.2891   0.2632   20.575   0.7564   20.602   0.6387 -0.2673912E-01 0.9900106 
1 1 1   21    1   62 o   8.0165   1.1216   0.7062   0.1724   0.7887   0.2628   0.6440   0.2283   8.4168   1.6192   7.6161   1.5525 0.8006091 2.243211 
1 1 1   21    1   63 f   9.7571   1.1451   1.1518   0.1816   0.8853   0.3519   1.2486   0.2120   8.5459   2.0764   10.968   0.9664 -2.422517 2.290236 
1 1 1   21    1   64 o   5.8450   1.2081   0.4021   0.1487   0.4118   0.2311   0.3953   0.1942   5.8742   1.7984   5.8158   1.6136 0.5842400E-01 2.416180 
1 1 1   21    1   65 o   3.6247   1.0719   0.0705   0.1242   0.0873   0.2141   0.0620   0.1526   3.8892   1.6312   3.3603   1.3911 0.5288606 2.143801 
1 1 1   21    1   66 f   3.0886   0.9439   0.0089   0.1043   0.0728   0.1696  -0.0298   0.1322   3.4979   1.4585   2.6793   1.1985 0.8186297 1.887751 
1 1 1   21    1   67 o   3.8496   0.8328   0.1546   0.0926  -0.1005   0.1511   0.3083   0.1173   2.5431   1.1907   5.1560   1.1646 -2.612916 1.665588 
1 1 1   21    1   68 o   11.634   0.3626   1.5135   0.0629   1.2160   0.1438   1.5841   0.0700   10.741   0.6693   12.527   0.2794 -1.785980 0.7252623 
1 1 1   21    1   69 o   4.8795   0.9419   0.3048   0.0968   0.2336   0.1400   0.3701   0.1341   4.2651   1.4107   5.4939   1.2484 -1.228767 1.883805 
1 1 1   21    1   70 o   6.7054   0.5972   0.4946   0.0752   0.4718   0.1282   0.5065   0.0929   6.4855   0.9881   6.9253   0.6710 -0.4397631 1.194409 
1 1 1   21    1   71 o   3.4884   0.9033   0.1269   0.0734   0.1740   0.1495   0.1119   0.0842   3.8139   1.4382   3.1629   1.0932 0.6509659 1.806504 
1 1 1   21    1   72 o   3.3380   0.7844   0.1331   0.0630   0.0663   0.1159   0.1611   0.0751   2.9531   1.2166   3.7228   0.9906 -0.7697411 1.568856 
1 1 1   21    1   73 o   5.2762   0.6719   0.3110   0.0691   0.3632   0.1020   0.2669   0.0939   5.7507   0.8870   4.8017   1.0095 0.9490709 1.343782 
1 1 1   21    1   74 o   2.5627   0.7598   0.0349   0.0655   0.0426   0.0962   0.0282   0.0895   2.6439   1.1001   2.4814   1.0483 0.1624472 1.519593 
1 1 1   21    1   75 o   2.5699   0.7405   0.0346   0.0604   0.0881   0.0947  -0.0021   0.0784   2.9827   1.1385   2.1570   0.9471 0.8256698 1.480951 
1 1 1   21    2    0 o  241.953   1.9487  585.721   13.332  585.721   13.332  585.721   13.332  241.953   2.7559  241.953   2.7559 0.000000 0.000000 
1 1 1   21    2    1 o  508.134   2.8151  2583.47   28.609  2584.77   40.473  2582.16   40.444  508.262   3.9815  508.005   3.9807 0.2572021 5.630129 
1 1 1   21    2    2 o   52.728   2.8917   27.809   3.0453   29.838   4.3573   25.871   4.2579   54.609   3.9895   50.847   4.1869 3.761414 5.783309 
1 1 1   21    2    3 o  334.186   2.0375  1117.49   13.606  1107.99   19.604  1126.33   18.901  332.811   2.9451  335.560   2.8163 -2.748749 4.074966 
1 1 1   21    2    4 o   96.585   2.0072   93.323   3.8769   94.333   5.4662   92.301   5.4994   97.111   2.8144   96.059   2.8625 1.052055 4.014359 
1 1 1   21    2    5 o  301.582   1.9870  909.364   11.971  901.271   16.501  918.355   17.393  300.168   2.7486  302.996   2.8701 -2.827576 3.973938 
1 1 1   21    2    6 o  377.169   2.3793  1422.46   17.891  1432.32   26.420  1414.10   24.313  378.370   3.4914  375.968   3.2334 2.401703 4.758602 
1 1 1   21    2    7 o   94.604   1.9171   89.476   3.6244   94.554   5.1881   84.635   5.0655   97.225   2.6681   91.983   2.7535 5.241714 3.834111 
1 1 1   21    2    8 o  287.280   2.1564  821.087   12.189  850.315   19.181  801.290   15.786  291.535   3.2897  283.024   2.7888 8.510712 4.312711 
1 1 1   21    2    9 o  146.990   2.3641  216.759   6.9260  236.235   9.7580  196.986   9.8322  153.665   3.1751  140.314   3.5036 13.35133 4.728283 
1 1 1   21    2   10 o  156.721   1.7645  247.023   5.4635  255.052   7.2533  236.494   8.3063  159.684   2.2711  153.758   2.7011 5.926559 3.529026 
1 1 1   21    2   11 o  219.913   1.7174  483.443   7.5099  486.630   11.259  480.889   10.080  220.562   2.5523  219.264   2.2985 1.298386 3.434772 
1 1 1   21    2   12 o  157.737   2.2337  249.614   7.0125  256.693   9.5405  241.295   10.342  160.181   2.9780  155.293   3.3299 4.887314 4.467318 
1 1 1   21    2   13 o  120.878   1.6247  146.107   3.9252  153.699   5.6051  138.801   5.4985  123.959   2.2609  117.797   2.3339 6.161766 3.249386 
1 1 1   21    2   14 o  234.759   1.6793  550.282   7.8415  541.929   10.516  560.743   11.769  232.760   2.2589  236.758   2.4854 -3.998489 3.358575 
1 1 1   21    2   15 o  308.386   1.7474  951.263   10.774  946.612   15.039  956.167   15.443  307.613   2.4445  309.159   2.4976 -1.545990 3.494795 
1 1 1   21    2   16 o  380.731   2.1619  1451.31   16.417  1439.40   24.074  1461.67   22.447  379.260   3.1738  382.202   2.9365 -2.942566 4.323866 
1 1 1   21    2   17 o   90.119   1.5579   80.810   2.7346   79.375   3.4765   83.139   4.4285   89.079   1.9514   91.159   2.4290 -2.079903 3.115746 
1 1 1   21    2   18 o  145.618   1.1797  212.016   3.4322  210.299   4.7394  213.909   4.9769  145.000   1.6343  146.237   1.7017 -1.237808 2.359354 
1 1 1   21    2   19 o  300.194   1.6119  901.634   9.6772  904.974   13.657  898.266   13.715  300.753   2.2705  299.635   2.2886 1.117767 3.223734 
1 1 1   21    2   20 o   87.337   1.8882   76.197   3.2421   75.602   4.2062   77.069   5.0888   86.923   2.4195   87.751   2.8995 -0.8279190 3.776405 
1 1 1   21    2   21 o  103.627   1.1284  107.422   2.3380  107.741   3.2722  107.089   3.3417  103.784   1.5764  103.469   1.6148 0.3150864 2.256705 
1 1 1   21    2   22 o  337.048   1.7457  1136.83   11.767  1142.34   16.673  1131.36   16.611  337.862   2.4674  336.235   2.4701 1.627289 3.491339 
1 1 1   21    2   23 o   26.233   2.8352   6.9023   1.4849   7.4026   2.1067   6.4083   2.0933   27.180   3.8755   25.285   4.1394 1.894777 5.670465 
1 1 1   21    2   24 o  236.448   1.3121  559.324   6.2045  565.236   8.8204  553.532   8.7293  237.685   1.8555  235.212   1.8556 2.473694 2.624156 
1 1 1   21    2   25 f   81.872   1.0793   66.996   1.7624   67.827   2.5985   66.288   2.3984   82.340   1.5779   81.403   1.4732 0.9376068 2.158694 
1 1 1   21    2   26 o   66.561   1.1763   44.296   1.5510   44.546   2.3650   44.107   2.0545   66.724   1.7723   66.399   1.5471 0.3253479 2.352507 
1 1 1   21    2   27 o  107.843   0.9321  116.344   2.0105  115.905   2.8505  116.779   2.8360  107.640   1.3241  108.045   1.3124 -0.4056854 1.864298 
1 1 1   21    2   28 o  163.669   1.1186  268.018   3.6613  271.745   5.1984  264.349   5.1576  164.798   1.5772  162.540   1.5866 2.258560 2.237136 
1 1 1   21    2   29 o   88.626   0.9038   78.555   1.6016   79.555   2.2975   77.609   2.2338   89.174   1.2882   88.077   1.2681 1.096657 1.807661 
1 1 1   21    2   30 o   76.102   1.0356   57.905   1.5734   57.217   2.1546   58.690   2.3029   75.620   1.4247   76.585   1.5035 -0.9649658 2.071282 
1 1 1   21    2   31 o  192.196   1.1845  369.939   4.5444  365.983   6.6182  373.468   6.2510  191.217   1.7305  193.174   1.6180 -1.956802 2.369099 
1 1 1   21    2   32 o  187.558   1.1063  352.013   4.1490  349.298   5.7972  354.863   5.9407  186.818   1.5516  188.298   1.5775 -1.479706 2.212630 
1 1 1   21    2   33 o   62.371   1.0373   38.817   1.2863   37.904   1.7191   39.978   1.9390   61.543   1.3966   63.200   1.5340 -1.656796 2.074568 
1 1 1   21    2   34 o   40.277   1.3064   16.252   1.0462   16.303   1.4069   16.189   1.5649   40.351   1.7433   40.204   1.9462 0.1473618 2.612815 
1 1 1   21    2   35 o   9.8053   2.8084   0.2625   0.8960   0.9146   1.2238  -0.4910   1.3155   11.019   4.1227   8.5921   3.8146 2.426421 5.616741 
1 1 1   21    2   36 o   27.225   1.6585   7.4380   0.8984   7.3731   1.3368   7.4915   1.2133   27.112   2.4652   27.337   2.2191 -0.2247238 3.316914 
1 1 1   21    2   37 o   43.289   1.0029   18.742   0.8679   18.164   1.2043   19.367   1.2518   42.595   1.4137   43.983   1.4230 -1.388088 2.005881 
1 1 1   21    2   38 o   39.108   1.0405   15.336   0.8126   16.186   1.1433   14.468   1.1551   40.206   1.4218   38.010   1.5195 2.196819 2.080956 
1 1 1   21    2   39 o   80.601   0.8098   64.474   1.2792   62.389   1.6400   67.714   2.0443   78.958   1.0385   82.245   1.2428 -3.287422 1.619609 
1 1 1   21    2   40 o  119.847   0.8107  143.772   1.9430  144.475   2.7652  143.086   2.7308  120.136   1.1509  119.558   1.1420 0.5780258 1.621347 
1 1 1   21    2   41 o   53.811   0.7396   28.979   0.7958   29.761   1.1328   28.216   1.1184   54.528   1.0387   53.093   1.0532 1.434685 1.479238 
1 1 1   21    2   42 f   62.061   0.6610   38.551   0.8203   38.630   1.1510   38.470   1.1694   62.126   0.9263   61.996   0.9431 0.1299286 1.321941 
1 1 1   21    2   43 o   39.321   0.8133   15.478   0.6395   15.807   0.9151   15.164   0.8940   39.729   1.1516   38.913   1.1487 0.8164482 1.626599 
1 1 1   21    2   44 o   50.598   0.6334   25.621   0.6406   25.464   0.8902   25.790   0.9225   50.438   0.8825   50.758   0.9087 -0.3198242 1.266725 
1 1 1   21    2   45 o   57.099   0.5925   32.625   0.6759   32.866   0.9808   32.408   0.9327   57.298   0.8558   56.900   0.8196 0.3985825 1.184995 
1 1 1   21    2   46 f   51.003   0.5663   26.024   0.5774   26.645   0.8311   25.445   0.8028   51.591   0.8055   50.416   0.7962 1.174194 1.132545 
1 1 1   21    2   47 o   16.143   1.8155   3.0240   0.4686   2.0747   0.9128   3.3637   0.5460   13.985   3.3105   18.302   1.4916 -4.316668 3.631050 
1 1 1   21    2   48 o   9.3957   2.3889   0.7184   0.5812   1.0987   0.8669   0.4078   0.7833   10.569   3.5101   8.2220   3.2415 2.347410 4.777859 
1 1 1   21    2   49 o   40.302   0.7788   16.231   0.6263   17.800   0.9173   14.861   0.8572   42.120   1.0889   38.483   1.1137 3.636887 1.557553 
1 1 1   21    2   50 o   25.356   1.0309   6.4772   0.5223   6.3053   0.7481   6.6408   0.7296   25.023   1.4948   25.689   1.4201 -0.6659393 2.061849 
1 1 1   21    2   51 o   13.418   1.9702   1.8896   0.5017   2.0631   0.8071   1.7803   0.6405   13.869   2.9948   12.967   2.5610 0.9018621 3.940465 
1 1 1   21    2   52 o   19.399   1.1006   3.7891   0.4243   3.9669   0.6431   3.6521   0.5646   19.790   1.6248   19.009   1.4850 0.7813892 2.201230 
1 1 1   21    2   53 o   32.507   0.6864   10.488   0.4392   11.370   0.6961   9.9053   0.5660   33.615   1.0354   31.399   0.9013 2.216375 1.372783 
1 1 1   21    2   54 o   31.165   0.7352   9.8087   0.4545   9.9599   0.6079   9.6171   0.6844   31.454   0.9663   30.875   1.1082 0.5784779 1.470350 
1 1 1   21    2   55 o   26.122   0.7004   6.9205   0.3562   6.6987   0.5685   7.0637   0.4570   25.749   1.1039   26.494   0.8624 -0.7451839 1.400850 
1 1 1   21    2   56 o   12.183   1.1687   1.5383   0.2814   1.4290   0.4221   1.6257   0.3776   11.761   1.7944   12.606   1.4977 -0.8446131 2.337353 
1 1 1   21    2   57 o   6.4035   1.6051   0.3759   0.2617   0.5381   0.3852   0.2369   0.3567   7.1510   2.3400   5.6560   2.1976 1.495007 3.210157 
1 1 1   21    2   58 o   12.865   0.9365   1.7079   0.2385   1.4307   0.3361   1.9892   0.3386   11.781   1.4266   13.949   1.2136 -2.168214 1.872941 
1 1 1   21    2   59 o   6.1235   1.3521   0.3651   0.2064   0.0789   0.2932   0.6464   0.2906   4.6045   1.9186   7.6425   1.9057 -3.037952 2.704204 
1 1 1   21    2   60 o   7.7486   1.1606   0.6519   0.1780   0.8005   0.2532   0.5066   0.2503   8.7444   1.4477   6.7528   1.8145 1.991625 2.321248 
1 1 1   21    2   61 o   5.1301   1.2453   0.2599   0.1594   0.1476   0.2203   0.3833   0.2309   4.3961   1.7231   5.8640   1.7984 -1.467903 2.490627 
1 1 1   21    2   62 o   15.591   0.4602   2.4787   0.1429   2.6355   0.1972   2.3057   0.2072   16.126   0.6116   15.057   0.6880 1.069246 0.9204995 
1 1 1   21    2   63 o   9.3337   0.6936   0.9011   0.1287   1.0516   0.1912   0.7765   0.1740   10.052   0.9513   8.6159   1.0095 1.435623 1.387165 
1 1 1   21    2   64 o   11.357   0.5728   1.3430   0.1260   1.3058   0.2036   1.3662   0.1604   11.176   0.9107   11.537   0.6951 -0.3606615 1.145674 
1 1 1   21    2   65 o   10.727   0.5713   1.2191   0.1199   1.0726   0.1822   1.3310   0.1592   10.096   0.9025   11.359   0.7007 -1.263101 1.142543 
1 1 1   21    2   66 o   5.6966   1.0145   0.3895   0.1163   0.4586   0.1677   0.3255   0.1615   6.2213   1.3842   5.1719   1.4836 1.049355 2.029047 
1 1 1   21    2   67 o   7.4376   0.7285   0.6113   0.1080   0.5749   0.1457   0.6557   0.1609   7.2070   1.0112   7.6683   1.0490 -0.4612880 1.457012 
1 1 1   21    2   68 o   4.5769   0.9959   0.2714   0.0987   0.2645   0.1632   0.2754   0.1239   4.4580   1.5232   4.6958   1.2835 -0.2378211 1.991830 
1 1 1   21    2   69 o   2.8861   0.8877   0.0310   0.0928   0.0475   0.1521   0.0212   0.1172   3.0822   1.3360   2.6901   1.1693 0.3920641 1.775414 
1 1 1   21    2   70 o   2.9905   0.8304   0.0295   0.0831  -0.0952   0.1116   0.1844   0.1244   2.1075   0.9954   3.8736   1.3295 -1.766134 1.660800 
1 1 1   21    2   71 o   2.5320   0.7894   0.0026   0.0783   0.0176   0.1092  -0.0133   0.1122   2.6004   1.1296   2.4637   1.1031 0.1366994 1.578868 
1 1 1   21    2   72 o   5.0195   0.6177   0.2778   0.0605   0.2661   0.0816   0.2922   0.0902   4.9528   0.8236   5.0861   0.9209 -0.1333470 1.235435 
1 1 1   21    2   73 o   4.3446   0.6870   0.2197   0.0597   0.1666   0.0880   0.2648   0.0811   3.7463   1.1020   4.9428   0.8207 -1.196530 1.374014 
1 1 1   21    2   74 o   2.6597   0.7286   0.0519   0.0602  -0.0171   0.0896   0.1084   0.0812   2.2005   0.9855   3.1189   1.0735 -0.9183962 1.457292 
1 1 1   21    2   75 o   2.3502   0.6632   0.0393   0.0478   0.0159   0.0717   0.0579   0.0640   2.2001   0.9344   2.5003   0.9413 -0.3002460 1.326328 
1 1 1   21    3    0 o  205.704   2.4622  423.615   14.317  423.615   14.317  423.615   14.317  205.704   3.4821  205.704   3.4821 0.000000 0.000000 
1 1 1   21    3    1 o  317.289   2.1297  1006.73   13.511  991.598   18.841  1022.75   19.385  314.836   2.9922  319.742   3.0314 -4.905945 4.259409 
1 1 1   21    3    2 o   60.829   2.9047   37.162   3.4932   44.494   5.0142   30.248   4.8693   66.683   3.7597   54.975   4.4286 11.70826 5.809302 
1 1 1   21    3    3 o  458.719   2.7845  2104.82   25.473  2094.94   34.697  2116.38   37.516  457.562   3.7915  459.875   4.0789 -2.313232 5.568958 
1 1 1   21    3    4 o  686.554   4.1623  4720.78   57.153  4733.32   80.894  4708.29   80.758  687.465   5.8835  685.644   5.8892 1.821350 8.324585 
1 1 1   21    3    5 o  260.768   2.2013  679.655   11.327  684.206   17.537  676.397   14.838  261.507   3.3530  260.029   2.8532 1.478271 4.402626 
1 1 1   21    3    6 o  486.570   3.0171  2369.29   29.355  2359.32   41.073  2379.70   41.971  485.528   4.2297  487.612   4.3037 -2.084259 6.034283 
1 1 1   21    3    7 o  155.232   1.6850  239.696   5.1837  231.636   6.8330  250.624   7.9563  152.178   2.2451  158.287   2.5132 -6.109634 3.369981 
1 1 1   21    3    8 o  333.027   2.3571  1112.11   15.571  1129.62   20.825  1089.91   23.449  336.019   3.0988  330.035   3.5525 5.984314 4.714135 
1 1 1   21    3    9 o  247.655   2.8974  614.565   14.016  617.188   18.003  610.529   22.332  248.350   3.6245  246.960   4.5215 1.389130 5.794871 
1 1 1   21    3   10 o  469.356   2.9138  2204.55   27.346  2188.68   38.195  2221.24   39.169  467.627   4.0840  471.085   4.1573 -3.457794 5.827678 
1 1 1   21    3   11 o   92.151   1.9214   85.296   3.4944   87.184   4.6120   82.752   5.3543   93.356   2.4701   90.946   2.9437 2.410179 3.842747 
1 1 1   21    3   12 o  270.773   1.5809  733.275   8.5547  736.519   12.359  730.292   11.853  271.347   2.2774  270.200   2.1934 1.146454 3.161844 
1 1 1   21    3   13 o  144.247   1.3098  208.065   3.7735  207.111   5.1955  209.129   5.4896  143.898   1.8053  144.596   1.8982 -0.6974945 2.619603 
1 1 1   21    3   14 o  128.431   1.4413  164.531   3.6851  160.405   4.9521  169.651   5.5166  126.633   1.9553  130.229   2.1181 -3.595474 2.882582 
1 1 1   21    3   15 o  177.963   1.3107  317.047   4.6575  311.989   6.7515  321.638   6.4334  176.606   1.9115  179.319   1.7938 -2.713425 2.621367 
1 1 1   21    3   16 o  187.576   1.2444  351.905   4.6666  350.487   6.5062  353.407   6.6971  187.188   1.7379  187.964   1.7815 -0.7767944 2.488766 
1 1 1   21    3   17 o  134.371   1.1980  180.591   3.2193  178.200   4.5321  183.025   4.5736  133.473   1.6978  135.268   1.6906 -1.795090 2.395931 
1 1 1   21    3   18 o  243.433   1.4213  592.282   6.9107  603.171   10.072  582.597   9.4995  245.543   2.0510  241.323   1.9682 4.220078 2.842594 
1 1 1   21    3   19 o  207.809   1.5041  430.807   6.1453  425.405   7.9655  438.749   9.6587  206.213   1.9314  209.404   2.3062 -3.191696 3.008144 
1 1 1   21    3   20 o   39.021   2.1482   15.307   1.6690   16.665   2.3332   13.884   2.3885   40.804   2.8590   37.239   3.2070 3.565521 4.296368 
1 1 1   21    3   21 o   66.026   1.3758   43.610   1.8163   43.409   2.5360   43.822   2.6025   65.870   1.9250   66.182   1.9662 -0.3120651 2.751665 
1 1 1   21    3   22 o  243.975   1.3488  595.122   6.5767  584.940   9.1005  606.253   9.5150  241.794   1.8819  246.156   1.9327 -4.362076 2.697556 
1 1 1   21    3   23 o  277.022   1.4748  767.810   8.1700  777.415   11.650  758.514   11.461  278.726   2.0899  275.318   2.0814 3.408325 2.949499 
1 1 1   21    3   24 o  228.329   1.2682  521.600   5.7910  519.866   8.1298  523.386   8.2510  227.944   1.7833  228.713   1.8038 -0.7689667 2.536474 
1 1 1   21    3   25 f  155.825   1.0172  242.861   3.1698  245.862   4.5251  239.970   4.4416  156.770   1.4432  154.880   1.4339 1.889648 2.034429 
1 1 1   21    3   26 o  107.767   1.0096  116.243   2.1725  115.162   3.1550  117.218   2.9960  107.289   1.4703  108.245   1.3839 -0.9561005 2.019171 
1 1 1   21    3   27 o   92.544   0.9746   85.659   1.8031   84.837   2.5107   86.535   2.5911   92.086   1.3633   93.002   1.3930 -0.9159241 1.949118 
1 1 1   21    3   28 o   21.214   2.7044   4.6506   1.1100   5.4918   1.5581   3.7837   1.5818   23.399   3.3292   19.029   4.2627 4.370218 5.408712 
1 1 1   21    3   29 o   26.315   2.0353   6.9408   1.0708   6.9207   1.4937   6.9621   1.5359   26.276   2.8423   26.353   2.9141 -0.7672691E-01 4.070688 
1 1 1   21    3   30 o   68.490   1.0058   46.902   1.3773   45.462   1.9163   48.440   1.9808   67.404   1.4215   69.577   1.4235 -2.172165 2.011692 
1 1 1   21    3   31 o   26.166   1.9345   6.8691   1.0087   7.6389   1.4418   6.1310   1.4117   27.606   2.6114   24.726   2.8547 2.879869 3.868923 
1 1 1   21    3   32 o  138.181   0.9347  191.049   2.5829  194.008   3.6727  188.153   3.6331  139.240   1.3189  137.123   1.3248 2.117264 1.869321 
1 1 1   21    3   33 o  141.123   1.0393  199.155   2.9057  200.682   4.4315  198.004   3.8484  141.589   1.5649  140.658   1.3680 0.9304199 2.078568 
1 1 1   21    3   34 o   99.212   0.8914   98.289   1.7188   97.610   2.1829   99.397   2.7881   98.771   1.1050   99.654   1.3989 -0.8831100 1.782703 
1 1 1   21    3   35 o  111.002   0.8300  123.324   1.8420  124.257   2.5746  122.345   2.6364  111.434   1.1552  110.570   1.1922 0.8632889 1.660049 
1 1 1   21    3   36 o   68.985   0.8835   47.627   1.2157   47.687   1.7858   47.575   1.6597   69.023   1.2936   68.946   1.2036 0.7698059E-01 1.766969 
1 1 1   21    3   37 f   58.864   0.8036   34.628   0.9454   33.266   1.3080   36.118   1.3681   57.654   1.1344   60.074   1.1387 -2.419975 1.607281 
1 1 1   21    3   38 o  126.042   0.7807  158.926   1.9666  157.210   2.7236  160.795   2.8426  125.334   1.0865  126.751   1.1213 -1.417595 1.561377 
1 1 1   21    3   39 o   9.7244   2.4642   0.5885   0.6885   1.4531   0.9476  -0.3783   1.0021   11.965   3.6376   7.4841   3.3252 4.480576 4.928436 
1 1 1   21    3   40 o   62.060   0.7130   38.542   0.8836   38.440   1.2154   38.656   1.2870   61.975   0.9805   62.146   1.0355 -0.1708527 1.426083 
1 1 1   21    3   41 o   62.777   0.6952   39.441   0.8726   39.678   1.2497   39.215   1.2190   62.960   0.9924   62.593   0.9737 0.3669319 1.390332 
1 1 1   21    3   42 o  133.893   0.7717  179.507   2.0664  179.484   2.9237  179.531   2.9211  133.884   1.0919  133.902   1.0908 -0.1759338E-01 1.543349 
1 1 1   21    3   43 o   11.130   2.3687   1.2659   0.5700   1.3211   0.8166   1.2134   0.7961   11.339   3.3628   10.922   3.3369 0.4170637 4.737385 
1 1 1   21    3   44 o   54.441   0.6479   29.627   0.7049   31.145   1.0193   28.236   0.9758   55.775   0.9137   53.106   0.9187 2.669327 1.295759 
1 1 1   21    3   45 o   64.739   0.5934   41.915   0.7679   43.197   1.1102   40.739   1.0632   65.686   0.8451   63.791   0.8334 1.895416 1.186886 
1 1 1   21    3   46 o   18.290   1.5586   3.4153   0.5203   3.2732   0.9453   3.4770   0.6232   17.980   2.6288   18.600   1.6752 -0.6198368 3.117147 
1 1 1   21    3   47 f   8.7282   1.8528   0.7724   0.3481   0.6873   0.4668   0.8790   0.5224   8.2461   2.5624   9.2102   2.6769 -0.9641314 3.705655 
1 1 1   21    3   48 o   40.107   0.7929   16.168   0.6347   15.538   0.9151   16.753   0.8812   39.347   1.1628   40.866   1.0782 -1.519081 1.585742 
1 1 1   21    3   49 o   35.778   0.8036   12.772   0.5732   13.900   0.8531   11.843   0.7739   37.209   1.1463   34.347   1.1266 2.861595 1.607257 
1 1 1   21    3   50 o   17.775   1.3198   3.2326   0.4640   2.8643   0.6815   3.5508   0.6335   16.801   2.0281   18.748   1.6895 -1.946888 2.639584 
1 1 1   21    3   51 o   41.853   0.6870   17.589   0.5606   17.610   0.8993   17.576   0.7169   41.853   1.0744   41.853   0.8565 -0.9155273E-04 1.373958 
1 1 1   21    3   52 o   28.373   0.8071   8.1529   0.4486   7.8684   0.7031   8.3482   0.5826   27.932   1.2586   28.814   1.0109 -0.8823605 1.614291 
1 1 1   21    3   53 o   37.596   0.6111   14.162   0.4537   14.468   0.7028   13.944   0.5940   37.928   0.9264   37.263   0.7971 0.6655769 1.222115 
1 1 1   21    3   54 o   42.836   0.6066   18.472   0.5167   18.604   0.6958   18.311   0.7714   43.019   0.8088   42.652   0.9043 0.3670464 1.213172 
1 1 1   21    3   55 o   12.127   1.3916   1.5935   0.3185   1.1930   0.4667   1.9427   0.4357   10.478   2.2902   13.776   1.5815 -3.298457 2.783169 
1 1 1   21    3   56 o   12.304   1.1615   1.5850   0.2814   1.3651   0.4149   1.7723   0.3828   11.461   1.8102   13.147   1.4559 -1.685992 2.323033 
1 1 1   21    3   57 f   11.218   1.1228   1.2998   0.2513   1.4329   0.3651   1.1799   0.3464   11.771   1.5509   10.665   1.6241 1.106488 2.245631 
1 1 1   21    3   58 o   21.561   0.5602   4.6987   0.2415   4.6973   0.3466   4.7001   0.3366   21.555   0.8040   21.568   0.7804 -0.1304054E-01 1.120456 
1 1 1   21    3   59 o   7.7705   1.2742   0.6723   0.1948   0.5732   0.2836   0.7609   0.2680   7.1754   1.9327   8.3656   1.6610 -1.190251 2.548403 
1 1 1   21    3   60 o   4.7957   1.2943   0.1884   0.1753   0.2597   0.2474   0.1165   0.2486   5.1635   1.8644   4.4278   1.7957 0.7356701 2.588533 
1 1 1   21    3   61 o   11.643   0.7004   1.3993   0.1624   1.2380   0.2263   1.5705   0.2332   10.935   1.0348   12.352   0.9441 -1.416482 1.400735 
1 1 1   21    3   62 o   16.878   0.4170   2.8889   0.1405   3.1318   0.2008   2.6560   0.1966   17.580   0.5712   16.175   0.6078 1.404602 0.8340818 
1 1 1   21    3   63 o   12.467   0.5038   1.5991   0.1251   1.7274   0.1751   1.4652   0.1789   12.996   0.6736   11.938   0.7494 1.058242 1.007661 
1 1 1   21    3   64 o   22.089   0.3620   5.1573   0.1421   4.4988   0.2624   5.4306   0.1690   20.967   0.6257   23.212   0.3641 -2.245298 0.7239587 
1 1 1   21    3   65 o   4.8830   1.0422   0.2742   0.1091   0.3414   0.1718   0.2288   0.1412   5.3210   1.5317   4.4451   1.4138 0.8759818 2.084455 
1 1 1   21    3   66 o   6.9075   0.8041   0.5707   0.1005   0.4191   0.1609   0.6677   0.1287   5.8794   1.3889   7.9357   0.8110 -2.056376 1.608287 
1 1 1   21    3   67 f   7.1754   0.7468   0.6313   0.0911   0.4658   0.1587   0.7127   0.1112   6.1304   1.3314   8.2204   0.6766 -2.090023 1.493519 
1 1 1   21    3   68 o   6.5068   0.6399   0.4703   0.0791   0.4517   0.1320   0.4807   0.0987   6.3035   1.0472   6.7102   0.7358 -0.4066820 1.279814 
1 1 1   21    3   69 f   2.7743   0.8168   0.0386   0.0793  -0.0362   0.1192   0.0980   0.1063   2.4262   1.1057   3.1225   1.2025 -0.6962731 1.633542 
1 1 1   21    3   70 o   3.9148   0.7855   0.1816   0.0643   0.2038   0.0948   0.1626   0.0875   4.1259   1.1202   3.7038   1.1014 0.4220874 1.570991 
1 1 1   21    3   71 f   2.7369   0.7523   0.0648   0.0594   0.0891   0.0873   0.0438   0.0812   2.9549   1.1018   2.5189   1.0246 0.4360600 1.504554 
1 1 1   21    3   72 o   4.4273   0.6284   0.2095   0.0541   0.2844   0.0862   0.1608   0.0696   5.1112   0.8435   3.7433   0.9317 1.367877 1.256825 
1 1 1   21    3   73 o   2.6492   0.7301   0.0595   0.0570   0.0297   0.0851   0.0838   0.0767   2.4487   1.0277   2.8498   1.0374 -0.4010599 1.460223 
1 1 1   21    3   74 o   2.3679   0.6976   0.0286   0.0550   0.0393   0.0772   0.0175   0.0785   2.4451   0.9977   2.2908   0.9753 0.1543131 1.395209 
1 1 1   21    3   75 o   2.0284   0.6200   0.0041   0.0461   0.0052   0.0670   0.0032   0.0634   2.0596   0.8894   1.9971   0.8641 0.6250072E-01 1.240087 
1 1 1   21    4    0 o  456.232   2.5544  2082.54   32.958  2082.54   32.958  2082.54   32.958  456.232   3.6125  456.232   3.6125 0.000000 0.000000 
1 1 1   21    4    1 o  135.623   2.8952  184.936   7.7931  176.427   11.610  191.914   10.513  132.762   4.3725  138.483   3.7959 -5.720703 5.790332 
1 1 1   21    4    2 o  368.466   2.5438  1358.15   18.743  1379.12   26.828  1338.16   26.196  371.242   3.6132  365.690   3.5817 5.551941 5.087626 
1 1 1   21    4    3 o  395.950   2.6960  1568.90   21.348  1565.84   30.045  1572.02   30.339  395.562   3.7978  396.339   3.8274 -0.7773132 5.391900 
1 1 1   21    4    4 o  316.190   2.5926  998.836   16.290  1014.53   24.548  986.489   21.776  318.394   3.8549  313.987   3.4677 4.407318 5.185139 
1 1 1   21    4    5 o  203.598   1.7661  415.214   7.1781  425.406   9.9283  404.052   10.390  206.222   2.4072  200.975   2.5850 5.247223 3.532218 
1 1 1   21    4    6 o  110.205   1.8449  121.426   4.0572  120.477   5.5449  122.520   5.9522  109.743   2.5263  110.667   2.6892 -0.9238205 3.689741 
1 1 1   21    4    7 o  106.306   1.7663  112.890   3.7437  111.124   5.0790  114.991   5.5398  105.398   2.4094  107.214   2.5835 -1.815842 3.532692 
1 1 1   21    4    8 o  128.014   1.6224  163.678   4.0908  162.518   5.3311  165.340   6.3796  127.466   2.0912  128.561   2.4812 -1.095177 3.244872 
1 1 1   21    4    9 o  370.882   2.0325  1376.17   15.075  1371.40   21.151  1381.08   21.492  370.231   2.8565  371.533   2.8923 -1.301971 4.065098 
1 1 1   21    4   10 o  198.386   1.5407  393.174   6.1039  384.841   8.3685  402.647   8.9225  196.144   2.1332  200.628   2.2236 -4.483734 3.081445 
1 1 1   21    4   11 o  231.113   1.8623  534.875   8.5666  529.420   12.721  539.402   11.588  230.028   2.7651  232.198   2.4953 -2.170197 3.724528 
1 1 1   21    4   12 f  102.495   1.3972  105.067   2.8616  104.677   3.9602  105.492   4.1397  102.297   1.9356  102.693   2.0156 -0.3961105 2.794478 
1 1 1   21    4   13 o  334.734   1.8601  1121.10   12.452  1118.44   17.473  1123.84   17.749  334.333   2.6131  335.136   2.6481 -0.8032227 3.720283 
1 1 1   21    4   14 o  185.812   1.5926  345.854   5.8497  348.315   7.7226  342.542   8.9602  186.595   2.0694  185.029   2.4213 1.566483 3.185114 
1 1 1   21    4   15 o  258.721   1.6156  669.003   8.2814  664.646   10.968  674.781   12.630  257.751   2.1276  259.691   2.4318 -1.940216 3.231202 
1 1 1   21    4   16 o   78.648   1.4189   61.875   2.2287   61.793   3.0696   61.966   3.2411   78.593   1.9529   78.702   2.0591 -0.1084518 2.837875 
1 1 1   21    4   17 f  108.171   1.1981  117.016   2.5891  116.440   3.5735  117.653   3.7565  107.892   1.6561  108.451   1.7319 -0.5590134 2.396235 
1 1 1   21    4   18 o  373.938   2.1594  1398.78   16.107  1386.28   21.952  1413.35   23.707  372.144   2.9494  375.733   3.1548 -3.589203 4.318751 
1 1 1   21    4   19 o   95.697   1.5044   91.630   2.8769   91.663   4.1538   91.599   3.9883   95.713   2.1699   95.681   2.0842 0.3147125E-01 3.008733 
1 1 1   21    4   20 o   61.244   1.9039   37.707   2.3195   39.476   3.1682   35.664   3.4052   62.802   2.5223   59.686   2.8526 3.116459 3.807848 
1 1 1   21    4   21 o  312.182   1.7002  975.106   10.613  990.544   15.207  960.444   14.820  314.589   2.4169  309.775   2.3920 4.813934 3.400490 
1 1 1   21    4   22 o  199.295   1.5855  397.560   6.3002  396.889   9.2755  398.135   8.5843  199.132   2.3290  199.458   2.1519 -0.3250732 3.170944 
1 1 1   21    4   23 o  235.065   1.4213  552.942   6.6818  557.239   9.4718  548.685   9.4273  235.975   2.0069  234.156   2.0130 1.818527 2.842567 
1 1 1   21    4   24 o  178.586   1.3106  319.086   4.6706  320.047   6.8414  318.247   6.3921  178.834   1.9128  178.338   1.7921 0.4958954 2.621151 
1 1 1   21    4   25 o  173.861   1.0836  302.356   3.7660  304.773   5.4262  300.109   5.2310  174.530   1.5545  173.192   1.5102 1.337891 2.167299 
1 1 1   21    4   26 o  104.542   1.1283  108.266   2.2792  105.266   2.8552  113.533   3.7839  102.574   1.3918  106.509   1.7763 -3.935143 2.256636 
1 1 1   21    4   27 o  204.820   1.2006  419.848   4.9047  419.854   7.2088  419.842   6.6924  204.815   1.7598  204.824   1.6337 -0.9063721E-02 2.401244 
1 1 1   21    4   28 o  166.355   1.0029  276.900   3.3366  280.013   4.7308  273.818   4.7065  167.286   1.4140  165.424   1.4225 1.861404 2.005749 
1 1 1   21    4   29 o  204.381   1.1319  417.958   4.6252  414.399   6.4450  421.736   6.6414  203.486   1.5836  205.276   1.6177 -1.789886 2.263792 
1 1 1   21    4   30 o  146.996   0.9395  216.072   2.7601  219.630   3.9944  212.821   3.8181  148.152   1.3481  145.840   1.3090 2.311905 1.879062 
1 1 1   21    4   31 o  122.296   0.8897  149.652   2.1757  153.316   3.0883  146.041   3.0657  123.783   1.2475  120.809   1.2688 2.974022 1.779361 
1 1 1   21    4   32 o   54.725   0.9750   29.971   1.0671   30.421   1.5145   29.527   1.5038   55.133   1.3735   54.317   1.3843 0.8164101 1.950073 
1 1 1   21    4   33 o   43.995   1.1535   19.365   1.0146   19.859   1.4611   18.904   1.4099   44.536   1.6404   43.453   1.6223 1.083614 2.307084 
1 1 1   21    4   34 o  141.043   0.9430  199.177   2.6487  199.870   3.5871  198.346   3.9277  141.318   1.2692  140.767   1.3951 0.5516357 1.886023 
1 1 1   21    4   35 o   87.133   0.8016   75.968   1.3967   74.940   1.9639   77.019   1.9869   86.537   1.1347   87.729   1.1324 -1.192131 1.603103 
1 1 1   21    4   36 o   48.649   0.9966   23.689   0.9694   22.930   1.3597   24.474   1.3825   47.856   1.4206   49.441   1.3981 -1.585323 1.993236 
1 1 1   21    4   37 o   37.127   1.1908   13.809   0.8832   13.840   1.2799   13.781   1.2203   37.165   1.7220   37.089   1.6451 0.7596970E-01 2.381504 
1 1 1   21    4   38 o   23.478   1.5575   5.5296   0.7311   5.7384   1.0461   5.3303   1.0222   23.912   2.1874   23.045   2.2179 0.8672333 3.115094 
1 1 1   21    4   39 o   95.878   0.7042   91.888   1.3492   94.926   1.9554   89.126   1.8641   97.389   1.0039   94.368   0.9877 3.020821 1.408312 
1 1 1   21    4   40 o   39.888   0.9553   15.944   0.7598   16.015   1.0359   15.862   1.1177   39.986   1.2953   39.790   1.4045 0.1965408 1.910645 
1 1 1   21    4   41 o   11.289   2.5234   1.2753   0.6367   1.2565   0.9251   1.2922   0.8777   11.266   3.6228   11.313   3.5136 -0.4707909E-01 5.046798 
1 1 1   21    4   42 o   17.047   1.9157   2.9999   0.6297   3.5204   0.8887   2.4751   0.8923   18.700   2.3761   15.394   3.0055 3.306148 3.831362 
1 1 1   21    4   43 o   41.997   0.7876   17.660   0.6607   16.472   0.9237   18.904   0.9455   40.550   1.1390   43.443   1.0882 -2.892849 1.575294 
1 1 1   21    4   44 o   71.315   0.6269   50.922   0.8940   50.917   1.2705   50.928   1.2583   71.311   0.8908   71.319   0.8822 -0.8399963E-02 1.253705 
1 1 1   21    4   45 o   46.417   0.6315   21.581   0.5857   21.696   0.8122   21.457   0.8455   46.547   0.8724   46.287   0.9133 0.2599297 1.263018 
1 1 1   21    4   46 o   48.138   0.5760   23.197   0.5544   22.786   0.7754   23.627   0.7931   47.701   0.8127   48.574   0.8164 -0.8728104 1.151952 
1 1 1   21    4   47 o   9.4538   1.8343   0.9125   0.3644   0.6420   0.4936   1.2365   0.5403   8.0894   2.6488   10.818   2.5381 -2.728786 3.668515 
1 1 1   21    4   48 o   61.598   0.6037   37.862   0.7196   38.663   1.1830   37.392   0.9066   62.096   0.9526   61.100   0.7419 0.9963150 1.207406 
1 1 1   21    4   49 o   57.448   0.6273   33.016   0.7154   33.686   1.0847   32.500   0.9518   57.955   0.9358   56.942   0.8357 1.012260 1.254669 
1 1 1   21    4   50 o   23.096   1.0628   5.3300   0.4835   5.7049   0.7627   5.0782   0.6251   23.752   1.6056   22.440   1.3928 1.311901 2.125502 
1 1 1   21    4   51 o   14.035   1.6845   1.9524   0.4490   2.4425   0.7680   1.6980   0.5534   15.384   2.4961   12.685   2.2627 2.699271 3.369015 
1 1 1   21    4   52 o   19.418   1.0407   3.7641   0.3978   4.1370   0.6316   3.5189   0.5121   20.186   1.5644   18.649   1.3729 1.536617 2.081399 
1 1 1   21    4   53 o   16.080   1.1254   2.6935   0.3534   2.2524   0.5301   3.0465   0.4742   14.829   1.7875   17.331   1.3680 -2.502531 2.250844 
1 1 1   21    4   54 o   27.998   0.7765   7.8945   0.4312   7.7125   0.5709   8.1362   0.6578   27.641   1.0327   28.355   1.1600 -0.7141685 1.553046 
1 1 1   21    4   55 o   10.942   1.4238   1.2886   0.3010   1.1130   0.4443   1.4375   0.4091   10.089   2.2588   11.796   1.7341 -1.707306 2.847648 
1 1 1   21    4   56 o   11.436   1.2307   1.3839   0.2697   1.7120   0.3884   1.0785   0.3747   12.888   1.5069   9.9834   1.9462 2.904609 2.461365 
1 1 1   21    4   57 o   7.0710   1.5159   0.5244   0.2393   0.7347   0.3553   0.3498   0.3237   8.1302   2.1512   6.0118   2.1364 2.118433 3.031854 
1 1 1   21    4   58 o   6.8695   1.4143   0.5207   0.2071   0.4531   0.2934   0.5879   0.2923   6.4637   2.0361   7.2752   1.9634 -0.8115015 2.828592 
1 1 1   21    4   59 o   8.3529   1.1336   0.7527   0.1852   0.8537   0.2641   0.6549   0.2597   9.0151   1.4646   7.6907   1.7305 1.324399 2.267115 
1 1 1   21    4   60 o   6.9399   1.2070   0.5472   0.1677   0.6366   0.2335   0.4519   0.2411   7.5674   1.5930   6.3123   1.8136 1.255112 2.413907 
1 1 1   21    4   61 o   13.396   0.6318   1.8494   0.1689   1.8211   0.2461   1.8746   0.2321   13.284   0.9263   13.507   0.8593 -0.2228699 1.263533 
1 1 1   21    4   62 o   9.8639   0.7295   1.0211   0.1438   1.0633   0.2040   0.9793   0.2028   10.075   1.0122   9.6524   1.0507 0.4230270 1.458961 
1 1 1   21    4   63 o   6.2743   1.0273   0.4540   0.1265   0.4419   0.1770   0.4665   0.1807   6.1866   1.4539   6.3621   1.4517 -0.1754460 2.054577 
1 1 1   21    4   64 o   16.178   0.3195   2.6485   0.1020   2.6293   0.1335   2.6752   0.1580   16.125   0.4141   16.231   0.4867 -0.1059799 0.6390306 
1 1 1   21    4   65 o   4.3396   0.9289   0.2169   0.0931   0.3082   0.1305   0.1225   0.1327   5.1292   1.2760   3.5499   1.3502 1.579269 1.857745 
1 1 1   21    4   66 o   8.9614   0.4383   0.8346   0.0784   0.9069   0.1130   0.7675   0.1089   9.3436   0.6049   8.5791   0.6344 0.7644901 0.8765859 
1 1 1   21    4   67 o   4.2730   0.9424   0.2267   0.0887   0.2648   0.1355   0.1982   0.1173   4.5446   1.3741   4.0014   1.2901 0.5432129 1.884822 
1 1 1   21    4   68 o   4.1142   0.8228   0.2107   0.0734   0.1465   0.1132   0.2572   0.0964   3.5446   1.2630   4.6838   1.0548 -1.139209 1.645564 
1 1 1   21    4   69 o   4.2578   0.7784   0.2141   0.0663   0.2327   0.1010   0.2000   0.0879   4.3998   1.1390   4.1157   1.0614 0.2840390 1.556898 
1 1 1   21    4   70 o   2.3277   0.6883   0.0223   0.0550   0.0512   0.0750  -0.0112   0.0808   2.5266   1.0007   2.1289   0.9453 0.3977041 1.376623 
1 1 1   21    4   71 o   6.2259   0.4041   0.4109   0.0486   0.3702   0.0772   0.4376   0.0624   5.9294   0.6513   6.5224   0.4786 -0.5929947 0.8082062 
1 1 1   21    4   72 o   2.8747   0.7490   0.0842   0.0570   0.0747   0.0810   0.0935   0.0802   2.7855   1.0559   2.9639   1.0627 -0.1783662 1.498071 
1 1 1   21    4   73 o   2.2663   0.6740   0.0103   0.0538   0.0583   0.0786  -0.0319   0.0738   2.6192   1.0285   1.9135   0.8714 0.7057106 1.348045 
1 1 1   21    4   74 f   2.4850   0.6993   0.0478   0.0517   0.0498   0.0786   0.0463   0.0686   2.5461   1.0190   2.4239   0.9580 0.1222787 1.398600 
1 1 1   21    5    0 o  106.038   2.5110  112.863   7.5125  112.863   7.5125  112.863   7.5125  106.038   3.5511  106.038   3.5511 0.000000 0.000000 
1 1 1   21    5    1 o  187.395   1.8740  351.494   7.0197  358.362   9.8296  344.345   10.028  189.265   2.5968  185.524   2.7027 3.741684 3.748010 
1 1 1   21    5    2 o  227.082   2.1166  516.066   9.6108  505.956   13.638  526.040   13.546  224.870   3.0324  229.294   2.9538 -4.423264 4.233264 
1 1 1   21    5    3 o  216.980   1.9942  468.997   8.5959  454.409   11.432  487.970   13.038  213.120   2.6822  220.839   2.9519 -7.719315 3.988457 
1 1 1   21    5    4 o  302.392   2.1745  910.110   12.723  933.973   20.949  896.166   16.014  305.493   3.4288  299.291   2.6754 6.202423 4.349043 
1 1 1   21    5    5 o  332.699   2.0658  1107.52   13.746  1100.38   19.414  1114.69   19.466  331.624   2.9271  333.775   2.9160 -2.150513 4.131681 
1 1 1   21    5    6 f  135.170   1.6812  181.811   4.5127  190.608   6.8658  175.120   5.9878  138.031   2.4871  132.309   2.2628 5.721863 3.362411 
1 1 1   21    5    7 o  122.761   1.5357  150.670   3.7685  157.824   5.3942  143.850   5.2670  125.607   2.1473  119.916   2.1961 5.690781 3.071440 
1 1 1   21    5    8 f  155.013   1.4278  240.288   4.4152  239.293   6.0250  241.443   6.4888  154.668   1.9477  155.358   2.0883 -0.6896057 2.855655 
1 1 1   21    5    9 o   62.176   2.0532   38.688   2.5529   39.286   3.6094   38.089   3.6112   62.657   2.8803   61.695   2.9267 0.9621468 4.106318 
1 1 1   21    5   10 o  307.464   1.8169  945.854   11.172  941.252   15.730  950.539   15.872  306.709   2.5642  308.218   2.5748 -1.508514 3.633840 
1 1 1   21    5   11 o  198.463   1.4333  394.090   5.6828  392.663   8.2288  395.391   7.8573  198.117   2.0768  198.808   1.9761 -0.6906586 2.866690 
1 1 1   21    5   12 o  231.701   1.4721  535.539   6.7916  521.537   9.1339  552.852   10.157  228.328   2.0002  235.075   2.1604 -6.747238 2.944114 
1 1 1   21    5   13 o  334.292   1.8905  1117.73   12.611  1109.93   17.231  1126.72   18.506  333.045   2.5868  335.539   2.7576 -2.493958 3.781054 
1 1 1   21    5   14 o   52.103   2.2280   27.376   2.2959   25.644   3.4514   28.750   3.0749   50.609   3.4099   53.597   2.8686 -2.987274 4.456026 
1 1 1   21    5   15 o  327.051   1.8993  1070.39   12.338  1069.84   16.510  1071.07   18.569  326.972   2.5247  327.130   2.8382 -0.1581116 3.798587 
1 1 1   21    5   16 o  239.006   1.5307  571.937   7.3094  581.488   10.162  561.700   10.521  241.078   2.1076  236.934   2.2203 4.144226 3.061339 
1 1 1   21    5   17 o  127.096   1.1868  161.785   3.0129  166.746   4.1983  156.518   4.3263  129.108   1.6259  125.083   1.7294 4.025093 2.373645 
1 1 1   21    5   18 o  247.437   1.4377  612.571   7.1128  611.192   9.9306  614.023   10.193  247.153   2.0090  247.721   2.0573 -0.5683441 2.875489 
1 1 1   21    5   19 o  145.288   1.1613  211.387   3.3419  212.750   4.4367  209.599   5.0808  145.834   1.5212  144.741   1.7551 1.092560 2.322591 
1 1 1   21    5   20 o  127.896   1.0772  163.790   2.7522  167.631   3.8298  159.688   3.9577  129.449   1.4793  126.342   1.5663 3.106880 2.154392 
1 1 1   21    5   21 o  236.663   1.3682  560.313   6.4727  556.211   8.9948  564.719   9.3216  235.767   1.9076  237.559   1.9620 -1.792007 2.736429 
1 1 1   21    5   22 o   50.430   1.7147   25.517   1.7244   24.568   2.5075   26.368   2.3752   49.536   2.5310   51.323   2.3140 -1.787254 3.429387 
1 1 1   21    5   23 o  178.285   1.1339  318.075   4.0418  319.770   5.6517  316.301   5.7824  178.773   1.5807  177.798   1.6261 0.9750366 2.267781 
1 1 1   21    5   24 o   44.589   1.4977   19.957   1.3313   20.742   1.8332   19.083   1.9364   45.520   2.0136   43.658   2.2177 1.862854 2.995472 
1 1 1   21    5   25 f   34.763   1.7431   12.088   1.2073   11.929   1.6328   12.280   1.7933   34.513   2.3656   35.012   2.5609 -0.4995766 3.486276 
1 1 1   21    5   26 o   92.643   0.9358   85.765   1.7309   84.197   2.3690   87.559   2.5350   91.737   1.2912   93.548   1.3549 -1.811371 1.871629 
1 1 1   21    5   27 o   83.908   1.0623   70.243   1.7448   71.475   2.7793   69.442   2.2415   84.508   1.6444   83.309   1.3453 1.199188 2.124593 
1 1 1   21    5   28 o   88.856   1.1298   79.119   2.0052   81.887   2.8002   76.206   2.8727   90.456   1.5478   87.257   1.6461 3.198540 2.259535 
1 1 1   21    5   29 o  169.985   1.0641  289.196   3.6159  288.900   5.1941  289.474   5.0367  169.898   1.5286  170.072   1.4808 -0.1730804 2.128212 
1 1 1   21    5   30 o   68.511   0.9565   47.101   1.3067   44.833   1.8937   49.162   1.8053   66.931   1.4146   70.092   1.2878 -3.161224 1.913020 
1 1 1   21    5   31 o   77.702   0.8971   60.424   1.3915   60.497   1.9103   60.341   2.0309   77.755   1.2284   77.650   1.3077 0.1042938 1.794225 
1 1 1   21    5   32 o   86.658   0.8785   75.150   1.5226   75.402   2.1571   74.899   2.1495   86.803   1.2425   86.513   1.2423 0.2901840 1.757034 
1 1 1   21    5   33 o  156.308   0.9561  244.539   2.9889  246.537   4.2426  242.570   4.2116  156.942   1.3516  155.674   1.3527 1.267792 1.912258 
1 1 1   21    5   34 o   52.805   0.9346   27.909   0.9869   28.157   1.4057   27.667   1.3860   53.037   1.3252   52.573   1.3181 0.4635315 1.869126 
1 1 1   21    5   35 o   63.662   0.8886   40.507   1.1291   41.479   1.6582   39.668   1.5417   64.371   1.2880   62.953   1.2245 1.417992 1.777167 
1 1 1   21    5   36 o   80.654   0.8317   65.063   1.3410   63.482   1.8635   66.761   1.9313   79.639   1.1699   81.669   1.1824 -2.030075 1.663365 
1 1 1   21    5   37 o   24.967   1.7562   6.2647   0.8719   6.2398   1.3036   6.2849   1.1728   24.915   2.6160   25.018   2.3439 -0.1025352 3.512471 
1 1 1   21    5   38 o   36.513   1.1723   13.363   0.8522   11.732   1.1868   15.101   1.2245   34.208   1.7348   38.819   1.5773 -4.610821 2.344602 
1 1 1   21    5   39 o   57.248   0.9207   33.068   1.0142   31.928   1.6665   33.738   1.2781   56.446   1.4762   58.051   1.1009 -1.605175 1.841475 
1 1 1   21    5   40 o   55.769   0.7879   31.130   0.8786   31.740   1.2603   30.554   1.2255   56.300   1.1193   55.239   1.1093 1.061558 1.575861 
1 1 1   21    5   41 o   19.376   1.7076   3.7920   0.6582   3.3345   0.9289   4.2533   0.9327   18.191   2.5533   20.561   2.2682 -2.370413 3.415236 
1 1 1   21    5   42 o   70.355   0.6979   49.568   0.9811   49.666   1.3579   49.460   1.4191   70.430   0.9640   70.280   1.0096 0.1502457 1.395899 
1 1 1   21    5   43 o   14.995   1.9660   2.3242   0.5744   1.9747   0.8067   2.6836   0.8180   13.689   3.0273   16.301   2.5092 -2.611680 3.932019 
1 1 1   21    5   44 o   55.509   0.6506   30.854   0.7222   31.070   1.0322   30.646   1.0107   55.698   0.9266   55.319   0.9135 0.3794823 1.301210 
1 1 1   21    5   45 o   91.140   0.7007   83.179   1.2481   83.470   1.9903   82.991   1.6024   91.252   1.0906   91.027   0.8802 0.2241669 1.401441 
1 1 1   21    5   46 o   40.945   0.6134   16.784   0.5020   16.441   0.6957   17.156   0.7252   40.510   0.8586   41.380   0.8762 -0.8695602 1.226784 
1 1 1   21    5   47 o   39.226   0.5542   15.403   0.4345   15.119   0.6012   15.713   0.6286   38.849   0.7738   39.603   0.7936 -0.7535362 1.108393 
1 1 1   21    5   48 o   17.950   1.0959   3.0032   0.3510   2.7408   0.4048   3.7981   0.7046   16.515   1.2255   19.385   1.8173 -2.870163 2.191898 
1 1 1   21    5   49 o   44.454   0.6949   19.876   0.6111   19.589   0.9318   20.093   0.8096   44.159   1.0550   44.750   0.9046 -0.5909042 1.389760 
1 1 1   21    5   50 o   34.376   0.7478   11.845   0.5080   12.127   0.7850   11.641   0.6664   34.714   1.1306   34.038   0.9789 0.6754189 1.495520 
1 1 1   21    5   51 o   49.390   0.6465   24.427   0.6095   24.807   1.0327   24.224   0.7550   49.648   1.0401   49.132   0.7683 0.5161858 1.293081 
1 1 1   21    5   52 o   23.587   0.8567   5.6355   0.3993   5.5396   0.6110   5.7069   0.5276   23.392   1.3060   23.783   1.1092 -0.3911781 1.713449 
1 1 1   21    5   53 o   13.807   1.3299   1.9312   0.3622   2.1587   0.5716   1.7785   0.4682   14.454   1.9774   13.160   1.7790 1.293795 2.659853 
1 1 1   21    5   54 o   8.7804   1.8999   0.8405   0.3634   0.8682   0.4829   0.8042   0.5518   8.8998   2.5695   8.6610   2.7993 0.2387524 3.799824 
1 1 1   21    5   55 o   29.714   0.5652   8.8641   0.3337   9.2213   0.5056   8.5883   0.4442   30.230   0.8362   29.197   0.7607 1.033468 1.130447 
1 1 1   21    5   56 o   10.389   1.3101   1.1930   0.2584   0.8622   0.3798   1.4778   0.3525   8.8146   2.1669   11.964   1.4731 -3.149431 2.620220 
1 1 1   21    5   57 o   13.638   0.9277   1.8903   0.2511   2.2427   0.3804   1.6185   0.3341   14.755   1.2892   12.522   1.3342 2.233421 1.855306 
1 1 1   21    5   58 o   14.024   0.7877   2.0264   0.2198   1.9344   0.3228   2.1059   0.3002   13.705   1.1777   14.344   1.0463 -0.6385460 1.575391 
1 1 1   21    5   59 o   8.0205   1.2558   0.7220   0.1960   0.7620   0.2860   0.6867   0.2691   8.2275   1.7881   7.8136   1.7638 0.4138503 2.511651 
1 1 1   21    5   60 o   9.4268   0.9477   0.9447   0.1784   0.9262   0.2583   0.9615   0.2466   9.3198   1.3858   9.5339   1.2931 -0.2140036 1.895404 
1 1 1   21    5   61 o   9.9011   0.7205   1.0233   0.1426   1.0048   0.1969   1.0436   0.2066   9.8139   1.0034   9.9883   1.0343 -0.1744509 1.440993 
1 1 1   21    5   62 o   4.8254   1.1387   0.2609   0.1295   0.2272   0.1813   0.2961   0.1850   4.5779   1.6016   5.0729   1.6191 -0.4949780 2.277396 
1 1 1   21    5   63 o   5.1263   1.0399   0.3086   0.1150   0.3793   0.1594   0.2321   0.1659   5.7187   1.4027   4.5339   1.5356 1.184831 2.079813 
1 1 1   21    5   64 o   4.3944   1.0071   0.2240   0.1009   0.2245   0.1385   0.2234   0.1474   4.3974   1.4007   4.3913   1.4474 0.6108761E-02 2.014200 
1 1 1   21    5   65 o   8.3495   0.5289   0.7272   0.0870   0.9149   0.1295   0.5726   0.1175   9.3534   0.6923   7.3456   0.7999 2.007716 1.057863 
1 1 1   21    5   66 o   2.7771   0.7916  -0.0046   0.0805   0.1564   0.1161  -0.1539   0.1118   3.6351   1.2807   1.9192   0.9306 1.715927 1.583102 
1 1 1   21    5   67 o   3.6970   0.9160   0.1637   0.0839   0.1531   0.1203   0.1736   0.1171   3.6117   1.3008   3.7823   1.2901 -0.1705666 1.832045 
1 1 1   21    5   68 o   2.8614   0.8091   0.0660   0.0721   0.0198   0.1088   0.1022   0.0962   2.6096   1.1306   3.1132   1.1577 -0.5035355 1.618161 
1 1 1   21    5   69 o   3.2719   0.7605   0.1223   0.0601   0.1609   0.0812   0.0755   0.0894   3.6992   1.0494   2.8447   1.1011 0.8545082 1.521095 
1 1 1   21    5   70 o   2.4061   0.6947  -0.0137   0.0599   0.1085   0.0918  -0.1041   0.0790   3.1540   1.1363   1.6582   0.7995 1.495759 1.389416 
1 1 1   21    5   71 o   2.0395   0.6510  -0.0229   0.0555  -0.0205   0.0867  -0.0246   0.0722   2.1460   0.9649   1.9329   0.8742 0.2130721 1.301980 
1 1 1   21    5   72 o   2.0468   0.6396  -0.0255   0.0557  -0.1120   0.0877   0.0330   0.0721   1.7516   0.8440   2.3421   0.9613 -0.5905155 1.279191 
1 1 1   21    5   73 o   2.8280   0.7272   0.0827   0.0532   0.0721   0.0827   0.0902   0.0695   2.7714   1.0625   2.8846   0.9931 -0.1132355 1.454302 
1 1 1   21    5   74 o   2.2832   0.6590   0.0315   0.0473   0.0406   0.0710   0.0242   0.0635   2.3960   0.9648   2.1703   0.8978 0.2257731 1.317921 
1 1 1   21    6    0 f   88.761   1.6659   78.971   4.1759   78.971   4.1759   78.971   4.1759   88.761   2.3560   88.761   2.3560 0.000000 0.000000 
1 1 1   21    6    1 o  233.198   1.5678  544.038   7.3117  544.229   10.385  543.851   10.296  233.238   2.2263  233.158   2.2080 0.8009338E-01 3.135523 
1 1 1   21    6    2 o  183.565   1.6067  337.637   5.8650  342.259   7.9122  332.000   8.7378  184.967   2.1388  182.164   2.3983 2.802414 3.213489 
1 1 1   21    6    3 o  151.700   1.4836  230.052   4.4856  232.131   6.6408  228.308   6.0829  152.327   2.1798  151.072   2.0133 1.254883 2.967269 
1 1 1   21    6    4 o  226.475   1.9005  513.240   8.6084  514.556   12.161  511.918   12.187  226.766   2.6814  226.184   2.6942 0.5827332 3.801079 
1 1 1   21    6    5 o  356.595   1.9629  1272.41   13.998  1266.19   19.668  1278.79   19.929  355.714   2.7645  357.476   2.7874 -1.762207 3.925851 
1 1 1   21    6    6 o  111.497   1.7532  124.107   3.8126  123.140   4.8699  125.639   6.1283  110.944   2.1947  112.050   2.7346 -1.106377 3.506436 
1 1 1   21    6    7 o  220.699   1.5836  487.198   6.9816  485.031   9.6276  489.602   10.139  220.184   2.1863  221.214   2.2917 -1.030167 3.167262 
1 1 1   21    6    8 f  260.730   1.6235  679.904   8.4636  670.330   11.802  690.040   12.143  258.842   2.2799  262.618   2.3120 -3.776093 3.247007 
1 1 1   21    6    9 o  245.229   1.5544  601.599   7.6227  597.672   10.686  605.667   10.877  244.415   2.1861  246.043   2.2103 -1.628128 3.108771 
1 1 1   21    6   10 o  184.123   1.3511  338.713   4.9699  330.622   6.8397  347.763   7.2337  181.798   1.8811  186.448   1.9399 -4.650787 2.702179 
1 1 1   21    6   11 o   69.279   1.6704   48.032   2.3136   48.385   3.2359   47.663   3.3091   69.540   2.3266   69.018   2.3973 0.5219345 3.340703 
1 1 1   21    6   12 o  196.653   1.3544  386.819   5.3256  384.177   7.4418  389.592   7.6246  195.966   1.8987  197.341   1.9318 -1.374878 2.708743 
1 1 1   21    6   13 o  200.848   1.8473  404.057   7.4015  398.706   10.822  408.761   10.146  199.591   2.7110  202.105   2.5100 -2.513489 3.694504 
1 1 1   21    6   14 f  102.498   1.2567  105.191   2.5732  110.918   3.6349   99.440   3.6431  105.298   1.7260   99.699   1.8270 5.599342 2.513411 
1 1 1   21    6   15 o   88.325   1.4476   78.016   2.5541   77.253   3.5197   78.865   3.7121   87.870   2.0028   88.780   2.0906 -0.9104233 2.895125 
1 1 1   21    6   16 o   26.934   3.2290   7.3366   1.6821   5.8979   2.2773   9.0640   2.4953   23.800   4.9486   30.069   4.1494 -6.269302 6.458010 
1 1 1   21    6   17 o   41.792   2.0510   17.733   1.6895   20.391   2.3340   14.808   2.4488   45.133   2.5857   38.451   3.1844 6.681541 4.101961 
1 1 1   21    6   18 f  281.584   1.6435  793.591   9.2553  792.937   13.024  794.259   13.155  281.468   2.3135  281.700   2.3350 -0.2323608 3.287030 
1 1 1   21    6   19 o  164.308   1.4090  270.460   4.5742  272.130   6.0292  268.194   7.0215  164.915   1.8280  163.700   2.1446 1.215118 2.817954 
1 1 1   21    6   20 o  133.279   1.1474  177.949   3.0525  173.465   4.4227  182.029   4.2184  131.671   1.6795  134.887   1.5637 -3.215866 2.294720 
1 1 1   21    6   21 o  215.407   1.3191  464.486   5.6735  466.887   7.8140  461.809   8.2510  216.000   1.8088  214.813   1.9205 1.187576 2.638203 
1 1 1   21    6   22 o   75.761   1.1278   57.421   1.7041   57.283   2.3233   57.582   2.5073   75.664   1.5353   75.858   1.6526 -0.1940842 2.255685 
1 1 1   21    6   23 o  239.646   1.4293  574.438   6.8437  564.753   9.4399  585.169   9.9361  237.523   1.9872  241.769   2.0549 -4.246475 2.858559 
1 1 1   21    6   24 o  176.153   1.1675  310.561   4.1127  312.046   5.7758  309.033   5.8576  176.582   1.6354  175.725   1.6667 0.8571167 2.335063 
1 1 1   21    6   25 o   28.835   2.0865   8.3300   1.1997   9.2379   1.7256   7.4807   1.6691   30.357   2.8422   27.313   3.0555 3.044477 4.173071 
1 1 1   21    6   26 o  133.237   0.9595  177.634   2.5566  179.904   3.6143  175.360   3.6168  134.089   1.3477  132.384   1.3660 1.705307 1.918931 
1 1 1   21    6   27 o   29.553   1.7888   8.7431   1.0548   7.9435   1.4657   9.6021   1.5192   28.151   2.6033   30.955   2.4540 -2.803806 3.577602 
1 1 1   21    6   28 o   53.087   1.1115   28.154   1.1790   29.675   1.7112   26.779   1.6267   54.450   1.5713   51.724   1.5724 2.725143 2.222998 
1 1 1   21    6   29 o  110.297   0.8758  121.728   1.9318  121.475   2.7108  121.990   2.7536  110.181   1.2302  110.413   1.2470 -0.2321777 1.751640 
1 1 1   21    6   30 o   64.714   0.9472   41.862   1.2227   42.597   1.8021   41.234   1.6644   65.239   1.3811   64.190   1.2965 1.048775 1.894306 
1 1 1   21    6   31 o   78.604   0.8499   61.725   1.3350   59.257   1.8420   64.455   1.9375   76.952   1.1969   80.256   1.2070 -3.304031 1.699828 
1 1 1   21    6   32 o   26.647   1.6818   7.1754   0.8895   7.7902   1.2223   6.4832   1.2969   27.876   2.1923   25.419   2.5510 2.457165 3.363651 
1 1 1   21    6   33 o  102.016   0.8102  104.171   1.6520  104.664   2.2964  103.642   2.3783  102.268   1.1227  101.764   1.1685 0.5033569 1.620494 
1 1 1   21    6   34 o   34.556   1.2068   11.964   0.8335   11.918   1.1995   12.008   1.1591   34.490   1.7389   34.621   1.6739 -0.1318398 2.413639 
1 1 1   21    6   35 o  126.566   0.8318  160.348   2.1054  160.837   2.9654  159.850   2.9896  126.761   1.1697  126.371   1.1829 0.3906174 1.663525 
1 1 1   21    6   36 o  102.475   0.8177  105.117   1.6759  105.455   2.3749  104.783   2.3654  102.638   1.1569  102.311   1.1560 0.3273621 1.635474 
1 1 1   21    6   37 o   35.655   1.2510   12.753   0.8892   12.666   1.3095   12.828   1.2112   35.537   1.8424   35.773   1.6929 -0.2353096 2.502060 
1 1 1   21    6   38 o   49.951   0.9614   25.168   0.9430   25.973   1.2336   24.037   1.4629   50.927   1.2111   48.974   1.4935 1.952869 1.922855 
1 1 1   21    6   39 o   53.017   0.8831   28.161   0.9361   28.405   1.3093   27.907   1.3388   53.252   1.2293   52.781   1.2683 0.4717140 1.766285 
1 1 1   21    6   40 o   50.534   0.8619   25.596   0.8703   25.969   1.2112   25.198   1.2514   50.917   1.1894   50.151   1.2477 0.7654877 1.723764 
1 1 1   21    6   41 o   26.731   1.2371   7.2501   0.6544   8.0157   0.8971   6.3796   0.9566   28.264   1.5871   25.197   1.8982 3.067347 2.474274 
1 1 1   21    6   42 o   23.379   1.2839   5.5021   0.5987   5.9830   0.8487   5.0258   0.8447   24.402   1.7390   22.355   1.8892 2.046448 2.567760 
1 1 1   21    6   43 o   46.154   0.7012   21.335   0.6471   21.476   0.9272   21.202   0.9035   46.302   1.0013   46.007   0.9819 0.2941933 1.402373 
1 1 1   21    6   44 o   39.313   0.7355   15.483   0.5781   15.681   0.8304   15.297   0.8052   39.556   1.0497   39.070   1.0305 0.4857635 1.470990 
1 1 1   21    6   45 o   32.328   0.8372   10.459   0.5380   10.728   0.8111   10.248   0.7190   32.692   1.2404   31.963   1.1248 0.7293434 1.674487 
1 1 1   21    6   46 o   49.052   0.6245   23.929   0.6024   25.106   0.9523   23.144   0.7778   50.041   0.9515   48.063   0.8091 1.978527 1.249035 
1 1 1   21    6   47 o   60.531   0.5265   36.712   0.6372   36.428   0.9123   36.982   0.8902   60.301   0.7565   60.761   0.7326 -0.4597702 1.053059 
1 1 1   21    6   48 o   20.947   0.7937   4.4606   0.3286   5.0016   0.4521   3.8546   0.4785   22.319   1.0129   19.575   1.2222 2.743805 1.587333 
1 1 1   21    6   49 o   24.434   1.0380   5.8763   0.4994   6.9575   0.7962   5.1749   0.6413   26.230   1.5178   22.638   1.4163 3.592285 2.075967 
1 1 1   21    6   50 o   27.680   0.8618   7.6360   0.4735   8.4639   0.7260   7.0232   0.6246   28.963   1.2533   26.396   1.1832 2.567263 1.723564 
1 1 1   21    6   51 o   8.0213   2.0727   0.5452   0.4258   0.7651   0.6892   0.4094   0.5416   8.8571   3.1205   7.1856   2.7289 1.671539 4.145447 
1 1 1   21    6   52 o   30.946   0.7006   9.6806   0.4314   9.3593   0.6370   9.9529   0.5864   30.456   1.0458   31.435   0.9327 -0.9797344 1.401284 
1 1 1   21    6   53 o   30.164   0.7390   9.1924   0.4423   9.2237   0.6689   9.1680   0.5897   30.190   1.1078   30.138   0.9783 0.5192757E-01 1.477951 
1 1 1   21    6   54 o   17.396   1.1120   3.1482   0.3827   3.5500   0.5308   2.7129   0.5524   18.610   1.4260   16.183   1.7068 2.426737 2.224088 
1 1 1   21    6   55 o   24.087   0.6777   5.8556   0.3210   6.0045   0.5046   5.7543   0.4161   24.316   1.0375   23.858   0.8720 0.4583645 1.355325 
1 1 1   21    6   56 o   11.602   1.1604   1.3496   0.2635   1.7518   0.4276   1.1032   0.3346   12.934   1.6530   10.271   1.6291 2.663064 2.320893 
1 1 1   21    6   57 o   15.938   0.7031   2.5624   0.2219   2.7915   0.3439   2.3990   0.2904   16.526   1.0403   15.349   0.9460 1.177119 1.406127 
1 1 1   21    6   58 o   14.899   0.6239   2.2604   0.1843   2.6816   0.2681   1.8828   0.2538   16.231   0.8258   13.566   0.9355 2.664454 1.247787 
1 1 1   21    6   59 o   9.8349   0.8607   1.0166   0.1686   0.9156   0.2386   1.1172   0.2382   9.3222   1.2798   10.348   1.1511 -1.025351 1.721345 
1 1 1   21    6   60 o   12.365   0.6258   1.5765   0.1547   1.6322   0.2205   1.5225   0.2171   12.583   0.8762   12.146   0.8938 0.4377575 1.251660 
1 1 1   21    6   61 o   5.8384   1.1362   0.3976   0.1374   0.4383   0.1932   0.3561   0.1953   6.1462   1.5669   5.5305   1.6457 0.6157012 2.272360 
1 1 1   21    6   62 o   2.9826   0.9531  -0.0770   0.1246   0.0212   0.1775  -0.1723   0.1749   3.3471   1.4469   2.6181   1.2410 0.7290726 1.906166 
1 1 1   21    6   63 o   6.8130   0.8205   0.5123   0.1096   0.5188   0.1545   0.5058   0.1555   6.9139   1.1176   6.7120   1.2017 0.2019820 1.641040 
1 1 1   21    6   64 o   4.4469   0.9450   0.2294   0.0950   0.3237   0.1374   0.1430   0.1315   5.2150   1.3162   3.6788   1.3564 1.536158 1.889987 
1 1 1   21    6   65 o   2.4008   0.7939  -0.0908   0.0932  -0.0375   0.1449  -0.1284   0.1217   2.6793   1.2204   2.1223   1.0157 0.5570521 1.587772 
1 1 1   21    6   66 o   3.0798   0.8540   0.0887   0.0774   0.0612   0.1091   0.1165   0.1098   2.8723   1.1812   3.2874   1.2339 -0.4151168 1.708082 
1 1 1   21    6   67 o   4.8926   0.7208   0.2783   0.0682   0.3023   0.0956   0.2532   0.0975   5.1491   0.9636   4.6362   1.0721 0.5129147 1.441534 
1 1 1   21    6   68 o   2.2928   0.7160  -0.0042   0.0645  -0.0001   0.0898  -0.0086   0.0926   2.3025   1.0120   2.2831   1.0130 0.1937389E-01 1.431928 
1 1 1   21    6   69 o   3.3411   0.7616   0.1297   0.0584   0.1452   0.0784   0.1104   0.0875   3.5263   1.0408   3.1560   1.1121 0.3703043 1.523130 
1 1 1   21    6   70 f   6.1438   0.4616   0.4017   0.0536   0.3833   0.0907   0.4116   0.0664   5.9802   0.7584   6.3073   0.5266 -0.3270898 0.9232647 
1 1 1   21    6   71 o   2.1759   0.6610   0.0061   0.0528  -0.0250   0.0770   0.0338   0.0727   1.9965   0.9028   2.3552   0.9657 -0.3586445 1.321925 
1 1 1   21    6   72 o   2.2459   0.6613   0.0245   0.0482   0.0301   0.0773   0.0210   0.0616   2.3732   0.9868   2.1186   0.8807 0.2546201 1.322690 
1 1 1   21    6   73 o   2.5337   0.6458   0.0598   0.0408   0.0849   0.0677   0.0456   0.0510   2.8170   0.9795   2.2503   0.8419 0.5667062 1.291598 
1 1 1   21    7    0 o  196.250   1.4262  385.342   7.9146  385.342   7.9146  385.342   7.9146  196.250   2.0169  196.250   2.0169 0.000000 0.000000 
1 1 1   21    7    1 o   93.375   1.5501   87.217   2.8943   86.534   4.0513   87.930   4.1364   93.001   2.1781   93.748   2.2061 -0.7465515 3.100178 
1 1 1   21    7    2 o  140.295   1.4222  196.903   3.9900  193.060   5.6268  200.791   5.6589  138.917   2.0252  141.672   1.9972 -2.754883 2.844347 
1 1 1   21    7    3 o   53.432   2.3934   28.579   2.5463   28.626   3.7850   28.540   3.4414   53.469   3.5395   53.395   3.2227 0.7441711E-01 4.786777 
1 1 1   21    7    4 o  137.486   1.6032  188.852   4.3959  192.587   6.4934  185.692   5.9725  138.737   2.3402  136.235   2.1920 2.501602 3.206453 
1 1 1   21    7    5 o  165.557   1.3072  274.186   4.3283  273.254   6.1093  275.125   6.1331  165.275   1.8482  165.839   1.8491 -0.5648651 2.614419 
1 1 1   21    7    6 o  161.919   1.2947  262.269   4.1923  262.099   5.8947  262.444   5.9637  161.866   1.8208  161.972   1.8410 -0.1059265 2.589321 
1 1 1   21    7    7 o  210.952   1.3066  445.028   5.5106  440.118   7.6734  450.258   7.9188  209.752   1.8291  212.153   1.8663 -2.400970 2.613211 
1 1 1   21    7    8 o  227.000   1.3522  515.490   6.1384  514.888   8.6181  516.109   8.7453  226.866   1.8994  227.133   1.9251 -0.2675323 2.704413 
1 1 1   21    7    9 o  119.781   1.2769  143.539   3.0588  145.379   4.3214  141.692   4.3303  120.551   1.7923  119.012   1.8193 1.539154 2.553886 
1 1 1   21    7   10 o  153.753   1.2984  236.203   3.9266  234.891   5.1024  238.109   6.1492  153.236   1.6649  154.270   1.9930 -1.034637 2.596898 
1 1 1   21    7   11 o  129.580   1.7938  169.688   4.4969  161.370   7.2615  174.862   5.7274  126.965   2.8597  132.195   2.1663 -5.230644 3.587521 
1 1 1   21    7   12 o   85.176   1.3733   72.457   2.3347   74.535   3.4315   70.667   3.1857   86.310   1.9879   84.043   1.8953 2.267563 2.746579 
1 1 1   21    7   13 o   45.765   1.9722   20.988   1.8034   21.760   2.5308   20.191   2.5705   46.622   2.7142   44.908   2.8620 1.714169 3.944348 
1 1 1   21    7   14 o   44.005   2.0051   19.405   1.7630   20.249   2.4823   18.547   2.5044   44.972   2.7598   43.038   2.9095 1.933659 4.010238 
1 1 1   21    7   15 o  148.178   1.4546  219.370   4.2090  218.117   5.3902  221.327   6.7376  147.648   1.8254  148.709   2.2654 -1.060760 2.909260 
1 1 1   21    7   16 o  113.917   1.1804  129.837   2.6892  130.652   3.7947  129.015   3.8115  114.276   1.6603  113.558   1.6782 0.7187576 2.360718 
1 1 1   21    7   17 o  218.467   1.4123  477.550   6.1600  478.826   8.9864  476.419   8.4603  218.737   2.0542  218.196   1.9387 0.5413666 2.824559 
1 1 1   21    7   18 o   85.307   1.1878   72.852   2.0254   70.919   2.8845   74.731   2.8447   84.189   1.7131   86.424   1.6458 -2.235008 2.375567 
1 1 1   21    7   19 o  153.824   1.1345  236.734   3.4900  234.740   4.9075  238.774   4.9642  153.169   1.6020  154.480   1.6068 -1.310104 2.268920 
1 1 1   21    7   20 o  100.847   1.0639  101.755   2.1458  102.130   3.0427  101.384   3.0266  101.032   1.5058  100.662   1.5034 0.3695450 2.127801 
1 1 1   21    7   21 o  224.000   1.3612  502.201   6.0980  498.088   8.5657  506.427   8.6833  223.071   1.9199  224.930   1.9302 -1.858505 2.722488 
1 1 1   21    7   22 o   34.805   1.8815   12.140   1.3088   12.727   1.8593   11.563   1.8427   35.641   2.6084   33.970   2.7123 1.671024 3.763033 
1 1 1   21    7   23 o   69.118   1.1563   47.856   1.5939   48.450   2.1813   47.176   2.3349   69.581   1.5674   68.655   1.7004 0.9256516 2.312658 
1 1 1   21    7   24 o  118.849   0.9771  141.338   2.3225  142.577   3.2855  140.101   3.2835  119.370   1.3762  118.329   1.3874 1.041458 1.954183 
1 1 1   21    7   25 o  136.974   1.0025  187.745   2.7463  187.807   3.8812  187.684   3.8865  136.996   1.4165  136.951   1.4189 0.4510498E-01 2.004983 
1 1 1   21    7   26 o   63.844   1.0497   40.680   1.3384   38.384   1.8374   43.276   1.9535   61.929   1.4835   65.758   1.4854 -3.828114 2.099316 
1 1 1   21    7   27 o   84.019   0.9937   70.348   1.6518   68.687   2.1697   72.636   2.5474   82.849   1.3094   85.188   1.4952 -2.339088 1.987490 
1 1 1   21    7   28 o   44.999   1.2217   20.300   1.0973   21.796   1.5530   18.809   1.5507   46.658   1.6643   43.339   1.7890 3.318836 2.443422 
1 1 1   21    7   29 f   89.420   0.9251   80.052   1.6490   79.642   2.4290   80.404   2.2458   89.204   1.3615   89.636   1.2527 -0.4315109 1.850116 
1 1 1   21    7   30 o  121.395   0.9284  147.162   2.2480  151.760   3.3243  143.288   3.0515  123.135   1.3498  119.655   1.2751 3.480553 1.856890 
1 1 1   21    7   31 o   73.608   0.8816   54.264   1.2967   55.174   1.8037   53.289   1.8654   74.249   1.2146   72.967   1.2783 1.282387 1.763298 
1 1 1   21    7   32 o   33.275   1.3420   11.016   0.8889   10.316   1.1886   11.905   1.3389   32.086   1.8523   34.464   1.9424 -2.377895 2.684024 
1 1 1   21    7   33 o   76.748   0.8460   59.200   1.2895   61.278   1.7421   56.682   1.9178   78.249   1.1132   75.248   1.2743 3.000816 1.692041 
1 1 1   21    7   34 o  124.674   0.8735  155.575   2.1772  154.579   3.0344  156.633   3.1258  124.264   1.2210  125.084   1.2495 -0.8199387 1.746971 
1 1 1   21    7   35 o   65.698   0.8548   43.216   1.1227   43.341   1.5674   43.085   1.6090   65.797   1.1911   65.600   1.2264 0.1968536 1.709580 
1 1 1   21    7   36 o  102.993   0.8409  106.175   1.7305  105.498   2.3921  106.919   2.5064  102.651   1.1652  103.335   1.2127 -0.6838379 1.681779 
1 1 1   21    7   37 o   12.038   2.7178   1.4407   0.7444   1.6643   1.0195   1.1855   1.0895   12.715   3.7539   11.360   3.9311 1.355218 5.435585 
1 1 1   21    7   38 o   71.764   0.8560   51.541   1.2264   52.260   1.7955   50.913   1.6791   72.229   1.2429   71.299   1.1775 0.9305115 1.712081 
1 1 1   21    7   39 o   32.023   1.2645   10.292   0.8097   10.403   1.1598   10.186   1.1309   32.191   1.8015   31.855   1.7751 0.3358059 2.529038 
1 1 1   21    7   40 o   50.708   0.9032   25.791   0.9132   26.061   1.2478   25.480   1.3402   50.998   1.2233   50.418   1.3291 0.5801086 1.806381 
1 1 1   21    7   41 o   31.693   1.2222   9.9429   0.7585   9.4030   0.9669   10.807   1.2231   30.604   1.5797   32.783   1.8655 -2.179743 2.444492 
1 1 1   21    7   42 o   12.012   2.2141   1.5229   0.5429   1.2266   0.7713   1.8138   0.7642   10.914   3.2746   13.111   2.9810 -2.197438 4.428241 
1 1 1   21    7   43 o   7.6329   2.1935   0.2269   0.5316  -0.0012   0.7748   0.4297   0.7307   7.1640   3.0577   8.1018   3.1458 -0.9378066 4.386995 
1 1 1   21    7   44 o   43.030   0.8252   18.751   0.6704   18.044   1.1463   19.119   0.8264   42.383   1.3523   43.678   0.9460 -1.294605 1.650397 
1 1 1   21    7   45 o   45.815   0.6423   21.015   0.5879   21.526   0.8557   20.559   0.8091   46.339   0.9233   45.291   0.8933 1.048576 1.284674 
1 1 1   21    7   46 o   30.474   0.7407   9.3127   0.4513   8.9963   0.6298   9.6466   0.6470   29.941   1.0517   31.006   1.0433 -1.064264 1.481449 
1 1 1   21    7   47 o   27.286   0.8326   7.4305   0.4283   7.3231   0.5227   7.6497   0.7470   27.012   0.9675   27.560   1.3552 -0.5477238 1.665118 
1 1 1   21    7   48 o   5.1338   1.6278  -0.2051   0.3457  -0.1901   0.4693  -0.2229   0.5112   5.0454   2.2574   5.2222   2.3458 -0.1767883 3.255560 
1 1 1   21    7   49 o   11.207   1.3833   1.3061   0.2917   0.6777   0.3904   2.0996   0.4387   8.0167   2.3093   14.397   1.5237 -6.380463 2.766627 
1 1 1   21    7   50 f   23.430   1.0808   5.6610   0.4979   4.9752   0.7459   6.2123   0.6688   22.090   1.6883   24.770   1.3499 -2.679995 2.161620 
1 1 1   21    7   51 o   28.398   0.9527   8.3823   0.5122   7.5179   0.8520   8.8717   0.6410   27.150   1.5690   29.646   1.0811 -2.495907 1.905451 
1 1 1   21    7   52 o   31.567   0.7224   9.9756   0.4469   10.495   0.7143   9.6416   0.5729   32.209   1.1089   30.925   0.9262 1.283310 1.444775 
1 1 1   21    7   53 o   13.507   1.1421   1.8933   0.3062   1.6821   0.4412   2.0896   0.4254   12.745   1.7308   14.269   1.4906 -1.523545 2.284229 
1 1 1   21    7   54 o   16.215   1.0031   2.8118   0.3109   3.2504   0.4076   2.2018   0.4807   17.867   1.1406   14.563   1.6503 3.303990 2.006124 
1 1 1   21    7   55 o   20.752   0.6316   4.3604   0.2619   4.4394   0.3795   4.2886   0.3620   20.928   0.9067   20.577   0.8796 0.3502541 1.263221 
1 1 1   21    7   56 o   5.2158   1.3762   0.1746   0.2155  -0.1131   0.3124   0.4361   0.2978   4.0659   1.8297   6.3656   2.0562 -2.299754 2.752437 
1 1 1   21    7   57 o   17.691   0.5817   3.1439   0.2046   3.5958   0.3095   2.7933   0.2727   18.807   0.8229   16.576   0.8224 2.230867 1.163462 
1 1 1   21    7   58 o   6.2542   1.3177   0.4342   0.1807   0.5746   0.2663   0.3143   0.2461   7.0756   1.8578   5.4329   1.8693 1.642685 2.635483 
1 1 1   21    7   59 o   10.402   0.7533   1.1285   0.1567   1.1345   0.2228   1.1227   0.2204   10.428   1.0684   10.376   1.0623 0.5180359E-01 1.506663 
1 1 1   21    7   60 o   10.743   0.6693   1.2039   0.1426   1.4058   0.2048   1.0142   0.1986   11.648   0.8793   9.8390   1.0092 1.808902 1.338531 
1 1 1   21    7   61 o   8.2799   0.7629   0.7311   0.1261   0.6897   0.1794   0.7715   0.1773   8.0299   1.1172   8.5300   1.0391 -0.5001802 1.525738 
1 1 1   21    7   62 o   7.9285   0.7368   0.6728   0.1156   0.5564   0.1602   0.7993   0.1670   7.1738   1.1167   8.6832   0.9615 -1.509454 1.473586 
1 1 1   21    7   63 o   10.975   0.4490   1.2368   0.0981   1.4214   0.1440   1.0770   0.1340   11.746   0.6128   10.203   0.6565 1.543448 0.8980545 
1 1 1   21    7   64 o   3.9844   0.9313   0.1846   0.0886   0.2478   0.1279   0.1263   0.1229   4.5013   1.3296   3.4675   1.3045 1.033801 1.862682 
1 1 1   21    7   65 o   2.5617   0.8122  -0.0185   0.0861   0.0259   0.1289  -0.0543   0.1157   2.8108   1.2243   2.3126   1.0675 0.4981430 1.624317 
1 1 1   21    7   66 o   2.8034   0.8195   0.0500   0.0763   0.0081   0.1098   0.0892   0.1061   2.5532   1.1207   3.0537   1.1960 -0.5004206 1.639023 
1 1 1   21    7   67 o   6.2465   0.5280   0.4243   0.0644   0.5103   0.0895   0.3322   0.0926   6.9665   0.6424   5.5265   0.8381 1.440016 1.055990 
1 1 1   21    7   68 o   2.2433   0.7137  -0.0303   0.0672  -0.0670   0.0889   0.0183   0.1024   1.9445   0.9110   2.5422   1.0990 -0.5976548 1.427479 
1 1 1   21    7   69 o   4.5521   0.6059   0.2458   0.0525   0.3506   0.0721   0.1274   0.0766   5.7831   0.6232   3.3211   1.0392 2.461939 1.211735 
1 1 1   21    7   70 o   2.7939   0.7289   0.0763   0.0537   0.0975   0.0818   0.0602   0.0711   3.0101   1.0738   2.5777   0.9860 0.4323859 1.457826 
1 1 1   21    7   71 o   3.3673   0.6990   0.1271   0.0489   0.1492   0.0802   0.1139   0.0617   3.5694   1.0522   3.1652   0.9204 0.4041476 1.397941 
1 1 1   21    7   72 o   2.4523   0.6583   0.0528   0.0437   0.0643   0.0699   0.0454   0.0560   2.6107   0.9834   2.2939   0.8755 0.3167346 1.316612 
1 1 1   21    8    0 o  192.319   1.3753  370.065   7.4796  370.065   7.4796  370.065   7.4796  192.319   1.9450  192.319   1.9450 0.000000 0.000000 
1 1 1   21    8    1 o  148.121   1.1800  219.426   3.4951  216.990   4.8922  221.967   4.9951  147.281   1.6608  148.960   1.6767 -1.679016 2.359990 
1 1 1   21    8    2 o  184.839   1.3250  341.563   4.8819  344.632   7.2210  338.980   6.6254  185.600   1.9453  184.078   1.7996 1.522339 2.650058 
1 1 1   21    8    3 o  115.550   1.6672  133.158   3.8456  140.983   5.6561  126.432   5.2441  118.695   2.3826  112.405   2.3327 6.290283 3.334420 
1 1 1   21    8    4 o  143.850   1.2144  207.007   3.4938  206.860   4.9666  207.152   4.9157  143.799   1.7269  143.901   1.7080 -0.1019745 2.428889 
1 1 1   21    8    5 o  169.464   1.3741  287.199   4.6454  288.997   6.8282  285.649   6.3383  169.955   2.0088  168.973   1.8755 0.9817810 2.748262 
1 1 1   21    8    6 o   59.760   1.8563   35.659   2.2159   33.700   3.0491   37.851   3.2260   58.025   2.6274   61.495   2.6230 -3.469833 3.712557 
1 1 1   21    8    7 o   45.343   2.2199   20.562   2.0103   22.151   2.8950   19.081   2.7937   47.035   3.0776   43.651   3.2000 3.383400 4.439769 
1 1 1   21    8    8 o  149.001   1.2055  221.733   3.5883  214.871   4.9308  229.458   5.2317  146.555   1.6822  151.447   1.7273 -4.891098 2.411075 
1 1 1   21    8    9 o  225.955   1.3565  510.904   6.1292  501.569   8.6813  520.182   8.6548  223.895   1.9387  228.014   1.8979 -4.119324 2.713013 
1 1 1   21    8   10 f   38.274   2.1869   14.606   1.6697   13.794   2.2639   15.574   2.4724   37.114   3.0500   39.434   3.1348 -2.319889 4.373748 
1 1 1   21    8   11 o  118.313   1.3299  140.422   3.1227  136.969   4.6861  143.180   4.1882  116.997   2.0026  119.629   1.7505 -2.631828 2.659849 
1 1 1   21    8   12 o  234.475   1.3302  550.046   6.2370  546.901   8.7339  553.319   8.9098  233.792   1.8679  235.158   1.8944 -1.365753 2.660411 
1 1 1   21    8   13 o   69.449   1.4112   48.151   1.9569   50.223   2.8681   46.346   2.6769   70.843   2.0242   68.055   1.9667 2.788239 2.822305 
1 1 1   21    8   14 o  205.839   1.2385  423.968   5.0975  422.175   7.2808  425.691   7.1393  205.410   1.7722  206.267   1.7306 -0.8562775 2.477062 
1 1 1   21    8   15 o  161.840   1.2051  262.467   3.8150  263.992   4.9155  260.158   6.0498  162.442   1.5130  161.239   1.8760 1.203094 2.410129 
1 1 1   21    8   16 o   50.390   1.5544   25.346   1.5603   26.189   2.3274   24.658   2.1029   51.147   2.2752   49.634   2.1184 1.513584 3.108704 
1 1 1   21    8   17 o  172.730   1.1345  298.481   3.9181  296.341   5.4727  300.732   5.6121  172.095   1.5900  173.364   1.6186 -1.268616 2.268919 
1 1 1   21    8   18 o  147.234   1.0106  216.883   2.9757  220.051   4.2207  213.752   4.1960  148.303   1.4230  146.165   1.4354 2.138748 2.021199 
1 1 1   21    8   19 o   95.493   0.9835   91.233   1.8780   91.384   2.6828   91.088   2.6297   95.570   1.4036   95.416   1.3780 0.1542969 1.966986 
1 1 1   21    8   20 o  134.386   1.0088  180.566   2.7096  177.140   3.7526  184.298   3.9167  133.057   1.4102  135.716   1.4430 -2.659760 2.017599 
1 1 1   21    8   21 o  103.740   1.0362  107.625   2.1470  108.871   3.1273  106.514   2.9528  104.306   1.4991  103.174   1.4310 1.132080 2.072443 
1 1 1   21    8   22 o   76.801   0.9686   58.980   1.4873   57.569   2.0703   60.486   2.1380   75.852   1.3647   77.749   1.3750 -1.897247 1.937236 
1 1 1   21    8   23 o  116.386   0.9363  135.523   2.1793  136.445   3.1085  134.632   3.0561  116.775   1.3310  115.997   1.3173 0.7780685 1.872660 
1 1 1   21    8   24 o  130.582   1.0375  170.635   2.7092  171.514   3.8701  169.789   3.7938  130.911   1.4781  130.253   1.4563 0.6585083 2.075030 
1 1 1   21    8   25 o   82.962   1.1055   68.992   1.8311   66.860   2.6435   70.959   2.5388   81.725   1.6173   84.199   1.5076 -2.473740 2.211006 
1 1 1   21    8   26 o   16.509   2.9388   2.8238   0.9915   1.9271   1.3732   3.8006   1.4332   13.927   4.4075   19.091   3.8885 -5.163876 5.877604 
1 1 1   21    8   27 o  134.556   0.9579  181.202   2.5776  181.087   3.6301  181.320   3.6607  134.514   1.3494  134.599   1.3599 -0.8584595E-01 1.915718 
1 1 1   21    8   28 o   66.571   0.9643   44.440   1.2810   45.969   1.7739   42.773   1.8519   67.772   1.3087   65.370   1.4165 2.402489 1.928537 
1 1 1   21    8   29 o   76.232   0.8791   58.153   1.3403   57.125   1.8850   59.205   1.9060   75.550   1.2475   76.913   1.2390 -1.363342 1.758283 
1 1 1   21    8   30 o   32.293   1.4267   10.454   0.9200   9.6868   1.2904   11.248   1.3119   31.085   2.0757   33.501   1.9581 -2.415611 2.853480 
1 1 1   21    8   31 o  125.523   0.9588  157.689   2.4066  154.697   3.3664  160.816   3.4416  124.306   1.3541  126.741   1.3578 -2.434196 1.917545 
1 1 1   21    8   32 o   52.807   0.9864   27.936   1.0396   28.133   1.4269   27.713   1.5176   53.008   1.3459   52.606   1.4424 0.4019775 1.972816 
1 1 1   21    8   33 o  108.598   0.9773  118.159   2.0628  118.344   2.6254  117.860   3.3347  108.728   1.2073  108.469   1.5372 0.2588577 1.954609 
1 1 1   21    8   34 o   55.370   0.9024   30.729   0.9982   32.153   1.4056   29.280   1.4179   56.668   1.2402   54.073   1.3111 2.594498 1.804725 
1 1 1   21    8   35 o   43.139   1.0085   18.517   0.8621   17.762   1.1348   19.547   1.3258   42.111   1.3474   44.167   1.5009 -2.055904 2.016956 
1 1 1   21    8   36 o   26.025   1.3889   6.8294   0.7191   7.1668   0.9838   6.4422   1.0538   26.725   1.8405   25.326   2.0806 1.399122 2.777817 
1 1 1   21    8   37 o   67.807   0.7433   46.048   1.0061   46.242   1.3823   45.830   1.4671   67.962   1.0169   67.653   1.0843 0.3087006 1.486533 
1 1 1   21    8   38 o   9.3299   2.5037   0.6296   0.6427   0.6048   0.8754   0.6587   0.9467   9.1438   3.4704   9.5160   3.6097 -0.3721933 5.007380 
1 1 1   21    8   39 o   54.237   0.7890   29.467   0.8549   29.469   1.2385   29.466   1.1816   54.236   1.1418   54.238   1.0892 -0.1941681E-02 1.577996 
1 1 1   21    8   40 o   33.396   1.2805   11.198   0.8532   11.016   1.1632   11.410   1.2554   33.108   1.7567   33.683   1.8636 -0.5756111 2.560994 
1 1 1   21    8   41 o   47.344   0.7983   22.589   0.7387   23.074   0.9544   21.864   1.1667   47.993   0.9944   46.694   1.2493 1.298958 1.596700 
1 1 1   21    8   42 o   39.767   0.9156   15.900   0.7224   16.133   0.9666   15.606   1.0873   40.106   1.2051   39.428   1.3789 0.6777077 1.831238 
1 1 1   21    8   43 o   15.685   2.1469   2.6541   0.5982   2.3458   1.0985   2.7841   0.7132   14.780   3.7171   16.591   2.1495 -1.811009 4.293819 
1 1 1   21    8   44 o   38.976   0.7481   15.291   0.5812   16.311   0.8097   14.206   0.8348   40.328   1.0039   37.625   1.1094 2.703445 1.496202 
1 1 1   21    8   45 o   10.497   2.1878   1.1637   0.4883   1.2468   0.6360   1.0443   0.7622   10.832   2.8839   10.162   3.2906 0.6699076 4.375501 
1 1 1   21    8   46 o   20.496   1.2798   4.3763   0.4864   4.6082   0.5959   3.9135   0.8420   21.386   1.3931   19.607   2.1471 1.778913 2.559503 
1 1 1   21    8   47 o   21.923   0.9642   4.7854   0.4183   4.4391   0.5459   5.2780   0.6510   20.984   1.3006   22.863   1.4238 -1.878771 1.928424 
1 1 1   21    8   48 o   11.806   1.6302   1.5152   0.3677   1.7475   0.4824   1.1930   0.5681   13.097   1.8418   10.514   2.6903 2.582179 3.260408 
1 1 1   21    8   49 o   16.709   0.8818   2.9187   0.2839   3.3476   0.3745   2.3386   0.4355   18.231   1.0270   15.187   1.4338 3.044282 1.763650 
1 1 1   21    8   50 o   20.883   0.5721   4.3617   0.2364   4.2381   0.3105   4.5322   0.3647   20.540   0.7559   21.226   0.8591 -0.6865349 1.144289 
1 1 1   21    8   51 o   36.084   0.6687   13.167   0.4792   12.786   0.7154   13.477   0.6454   35.590   1.0051   36.579   0.8822 -0.9884453 1.337348 
1 1 1   21    8   52 o   9.4258   1.7730   0.9907   0.3411   1.0697   0.4673   0.9006   0.4991   9.8357   2.3945   9.0160   2.6154 0.8196936 3.545955 
1 1 1   21    8   53 f   13.050   1.2154   1.7848   0.3133   2.0947   0.4432   1.4752   0.4430   14.237   1.5567   11.864   1.8671 2.373023 2.430893 
1 1 1   21    8   54 o   15.183   1.0089   2.4299   0.2988   2.6913   0.3966   2.0869   0.4543   16.211   1.2232   14.155   1.6048 2.055673 2.017782 
1 1 1   21    8   55 o   16.180   0.8061   2.6930   0.2599   2.8658   0.3607   2.5067   0.3747   16.743   1.0773   15.618   1.1995 1.125008 1.612239 
1 1 1   21    8   56 o   5.3491   1.4642   0.2294   0.2267   0.3221   0.3136   0.1279   0.3281   5.7462   2.0967   4.9519   2.0444 0.7943244 2.928463 
1 1 1   21    8   57 o   19.958   0.5601   4.0567   0.2232   4.3888   0.3199   3.7417   0.3115   20.763   0.7704   19.152   0.8132 1.610895 1.120183 
1 1 1   21    8   58 o   16.480   0.6054   2.7824   0.1988   3.1228   0.2879   2.4723   0.2749   17.457   0.8247   15.504   0.8865 1.953118 1.210780 
1 1 1   21    8   59 o   7.6621   1.1146   0.6659   0.1681   0.7914   0.2387   0.5426   0.2367   8.5286   1.3996   6.7956   1.7352 1.733005 2.229299 
1 1 1   21    8   60 o   14.011   0.4985   2.0147   0.1397   2.0493   0.2008   1.9822   0.1943   14.125   0.7109   13.898   0.6991 0.2270994 0.9970698 
1 1 1   21    8   61 o   5.2812   1.0363   0.3141   0.1236   0.5053   0.1810   0.1472   0.1692   6.6088   1.4109   3.9536   1.5182 2.655190 2.072633 
1 1 1   21    8   62 o   3.6642   1.0138   0.1152   0.1083   0.1689   0.1617   0.0714   0.1460   4.0117   1.4990   3.3167   1.3655 0.6949580 2.027692 
1 1 1   21    8   63 o   4.8551   0.9073   0.2786   0.0904   0.3536   0.1346   0.2171   0.1219   5.4549   1.2586   4.2554   1.3072 1.199548 1.814651 
1 1 1   21    8   64 o   2.8668   0.8543   0.0491   0.0843   0.0162   0.1284   0.0740   0.1117   2.7577   1.2112   2.9759   1.2051 -0.2181556 1.708574 
1 1 1   21    8   65 o   3.2466   0.8346   0.0921   0.0795   0.2028   0.1125  -0.0187   0.1125   4.0542   1.2575   2.4391   1.0977 1.615116 1.669212 
1 1 1   21    8   66 o   2.7067   0.7974   0.0339   0.0750  -0.0298   0.1081   0.0929   0.1041   2.3415   1.0633   3.0719   1.1887 -0.7304232 1.594858 
1 1 1   21    8   67 o   3.1514   0.8063   0.1064   0.0652   0.0909   0.0874   0.1259   0.0979   2.9720   1.1037   3.3309   1.1756 -0.3588982 1.612521 
1 1 1   21    8   68 o   2.6149   0.7467   0.0476   0.0604   0.0257   0.0807   0.0754   0.0910   2.3750   0.9991   2.8548   1.1101 -0.4797733 1.493482 
1 1 1   21    8   69 o   2.1462   0.6600   0.0023   0.0529  -0.0074   0.0733   0.0130   0.0766   2.0565   0.9083   2.2360   0.9580 -0.1794767 1.320096 
1 1 1   21    8   70 o   4.5404   0.5757   0.2083   0.0489   0.2878   0.0873   0.1718   0.0591   5.1381   0.8493   3.9427   0.7774 1.195364 1.151389 
1 1 1   21    8   71 o   4.0562   0.5577   0.1776   0.0422   0.2002   0.0706   0.1650   0.0527   4.2189   0.8662   3.8935   0.7028 0.3253658 1.115444 
1 1 1   21    8   72 o   2.0097   0.6053   0.0087   0.0420   0.0215   0.0664   0.0001   0.0542   2.1818   0.9113   1.8376   0.7970 0.3442918 1.210635 
1 1 1   21    9    0 o  162.615   1.2516  264.595   5.7553  264.595   5.7553  264.595   5.7553  162.615   1.7701  162.615   1.7701 0.000000 0.000000 
1 1 1   21    9    1 o  232.895   1.3429  542.679   6.2550  545.716   8.8822  539.692   8.8101  233.541   1.9016  232.249   1.8967 1.292450 2.685830 
1 1 1   21    9    2 o  127.191   1.1560  161.790   2.9334  162.590   4.3084  161.098   4.0050  127.483   1.6898  126.900   1.5780 0.5829697 2.312038 
1 1 1   21    9    3 o   34.437   2.4562   11.882   1.6883   10.908   2.3640   12.895   2.4119   32.995   3.5824   35.878   3.3613 -2.883049 4.912435 
1 1 1   21    9    4 o  173.654   1.1861  301.796   4.1179  307.008   5.7796  296.423   5.8684  175.179   1.6496  172.130   1.7046 3.048981 2.372157 
1 1 1   21    9    5 o  221.587   1.3924  491.457   6.1668  495.793   8.5919  486.850   8.8566  222.598   1.9299  220.576   2.0076 2.022202 2.784785 
1 1 1   21    9    6 o  121.675   1.1501  148.161   2.7955  147.088   4.0468  149.139   3.8662  121.253   1.6688  122.098   1.5832 -0.8452759 2.300286 
1 1 1   21    9    7 o  107.617   1.1827  115.937   2.5433  113.952   3.6557  117.799   3.5406  106.722   1.7127  108.511   1.6315 -1.788902 2.365381 
1 1 1   21    9    8 o  136.702   1.1087  186.785   3.0230  184.775   4.1147  189.143   4.4559  135.906   1.5138  137.499   1.6203 -1.593048 2.217449 
1 1 1   21    9    9 o   75.534   1.3199   57.086   1.9934   55.170   2.8056   59.040   2.8328   74.253   1.8892   76.814   1.8439 -2.560883 2.639887 
1 1 1   21    9   10 f   46.339   1.8938   21.502   1.7516   19.714   2.4518   23.366   2.5032   44.370   2.7629   48.308   2.5908 -3.938301 3.787596 
1 1 1   21    9   11 o  187.983   1.2481  353.227   4.6849  359.718   6.8457  347.508   6.4252  189.603   1.8053  186.363   1.7239 3.240433 2.496132 
1 1 1   21    9   12 o   98.490   1.0758   97.081   2.1179   95.956   3.0351   98.147   2.9569   97.933   1.5496   99.047   1.4927 -1.113503 2.151547 
1 1 1   21    9   13 o   81.540   1.1434   66.520   1.8646   67.061   2.6559   65.994   2.6184   81.867   1.6221   81.213   1.6120 0.6537933 2.286881 
1 1 1   21    9   14 o  177.691   1.1534  315.988   4.0818  316.474   5.5272  315.405   6.0538  177.847   1.5539  177.536   1.7050 0.3108063 2.306847 
1 1 1   21    9   15 o  102.281   1.0539  104.853   2.1384  106.139   2.8575  103.215   3.2238  102.999   1.3871  101.562   1.5871 1.436577 2.107863 
1 1 1   21    9   16 o   84.918   1.0235   71.970   1.7354   69.150   2.3725   75.216   2.5451   83.134   1.4269   86.702   1.4677 -3.567909 2.046996 
1 1 1   21    9   17 o  120.788   1.2827  145.993   3.0977  147.369   4.4495  144.699   4.3151  121.339   1.8335  120.237   1.7944 1.102058 2.565485 
1 1 1   21    9   18 o  223.465   1.2395  499.774   5.5393  504.605   7.8773  495.049   7.7909  224.533   1.7541  222.397   1.7516 2.136108 2.478925 
1 1 1   21    9   19 o   80.372   0.9791   64.618   1.5735   63.708   2.2027   65.566   2.2487   79.794   1.3802   80.949   1.3889 -1.154892 1.958102 
1 1 1   21    9   20 o   48.070   1.2761   23.076   1.2245   21.166   1.6905   25.185   1.7760   45.981   1.8383   50.159   1.7704 -4.177784 2.552186 
1 1 1   21    9   21 o  101.445   0.8912  102.957   1.8080  104.570   2.5700  101.377   2.5438  102.232   1.2570  100.659   1.2636 1.572937 1.782315 
1 1 1   21    9   22 o   27.138   1.9455   7.3801   1.0555   7.1039   1.4721   7.6723   1.5142   26.616   2.7655   27.661   2.7371 -1.045115 3.890971 
1 1 1   21    9   23 o   38.367   1.3650   14.722   1.0460   13.696   1.4527   15.827   1.5074   36.979   1.9642   39.754   1.8959 -2.774883 2.729958 
1 1 1   21    9   24 o   56.945   1.0114   32.469   1.1508   34.200   1.6316   30.756   1.6232   58.456   1.3956   55.433   1.4641 3.023335 2.022724 
1 1 1   21    9   25 o   74.665   0.8733   55.806   1.3034   56.513   1.8229   55.065   1.8645   75.151   1.2128   74.180   1.2568 0.9711838 1.746525 
1 1 1   21    9   26 o   53.016   1.0009   28.163   1.0600   28.925   1.4761   27.352   1.5230   53.758   1.3730   52.273   1.4567 1.484745 2.001768 
1 1 1   21    9   27 o   77.241   0.8402   59.707   1.2935   59.721   1.7575   59.690   1.9106   77.254   1.1375   77.229   1.2370 0.2453613E-01 1.680454 
1 1 1   21    9   28 o  118.011   0.8212  139.382   1.9380  140.516   2.7312  138.232   2.7503  118.495   1.1525  117.527   1.1701 0.9683990 1.642341 
1 1 1   21    9   29 o   73.412   0.8116   53.916   1.1905   54.374   1.7252   53.500   1.6448   73.708   1.1703   73.116   1.1248 0.5922852 1.623187 
1 1 1   21    9   30 o   89.156   0.8309   79.606   1.4794   78.664   2.1447   80.461   2.0433   88.651   1.2096   89.662   1.1395 -1.011444 1.661781 
1 1 1   21    9   31 o  138.031   0.9190  190.644   2.5353  187.847   3.5125  193.685   3.6631  136.978   1.2821  139.085   1.3168 -2.107666 1.837926 
1 1 1   21    9   32 o   42.277   1.1218   17.958   0.9304   18.168   1.2077   17.651   1.4595   42.591   1.4178   41.964   1.7389 0.6266937 2.243651 
1 1 1   21    9   33 o   70.581   0.7754   49.925   1.0933   51.623   1.5280   48.144   1.5649   71.814   1.0638   69.348   1.1283 2.466560 1.550754 
1 1 1   21    9   34 o  102.376   0.7690  104.798   1.5716  102.909   2.1502  106.965   2.3029  101.390   1.0604  103.363   1.1140 -1.972946 1.537975 
1 1 1   21    9   35 o   40.679   0.9560   16.608   0.7730   16.845   1.0415   16.316   1.1536   41.008   1.2698   40.349   1.4295 0.6582832 1.912051 
1 1 1   21    9   36 o   8.2355   2.3655   0.2712   0.6115   0.4104   0.8573   0.1270   0.8725   8.5548   3.3853   7.9161   3.3049 0.6386490 4.731022 
1 1 1   21    9   37 o   53.176   0.7299   28.308   0.7762   28.690   1.1100   27.942   1.0857   53.527   1.0369   52.825   1.0276 0.7015419 1.459829 
1 1 1   21    9   38 f   37.950   0.8625   14.434   0.6546   14.456   0.9225   14.411   0.9290   37.980   1.2144   37.920   1.2250 0.5980682E-01 1.724936 
1 1 1   21    9   39 o   14.119   2.0556   2.0837   0.5709   1.5873   0.8090   2.5763   0.8058   12.272   3.2458   15.967   2.5234 -3.694803 4.111278 
1 1 1   21    9   40 o   33.059   0.8765   10.959   0.5795   10.862   0.8163   11.057   0.8227   32.912   1.2402   33.206   1.2388 -0.2946281 1.752947 
1 1 1   21    9   41 o   32.259   1.0447   10.454   0.6659   10.460   1.0242   10.449   0.8765   32.256   1.5876   32.262   1.3585 -0.5722046E-02 2.089473 
1 1 1   21    9   42 o   16.799   1.8158   2.8756   0.6070   2.9345   0.8236   2.8057   0.8982   17.003   2.4218   16.595   2.7061 0.4077892 3.631560 
1 1 1   21    9   43 o   27.945   1.2302   7.8739   0.6760   7.9023   1.0578   7.8543   0.8789   27.966   1.8913   27.925   1.5738 0.4068565E-01 2.460431 
1 1 1   21    9   44 o   36.187   0.8133   13.165   0.5870   13.361   0.8040   12.941   0.8590   36.482   1.1019   35.891   1.1966 0.5908470 1.626674 
1 1 1   21    9   45 o   40.614   0.5852   16.499   0.4746   15.877   0.6485   17.216   0.6963   39.793   0.8149   41.434   0.8403 -1.641087 1.170500 
1 1 1   21    9   46 o   4.9799   1.6340  -0.4443   0.3797  -0.4695   0.4855  -0.4047   0.6094   4.5476   2.1302   5.4122   2.4783 -0.8645325 3.268017 
1 1 1   21    9   47 o   22.971   0.7484   5.3108   0.3431   5.3275   0.4702   5.2917   0.5017   23.014   1.0216   22.927   1.0941 0.8724785E-01 1.496893 
1 1 1   21    9   48 o   23.944   0.6759   5.7626   0.3227   5.6922   0.4379   5.8462   0.4772   23.790   0.9204   24.098   0.9901 -0.3088512 1.351842 
1 1 1   21    9   49 o   32.446   0.4855   10.552   0.3142   10.378   0.4274   10.757   0.4635   32.159   0.6646   32.733   0.7080 -0.5741768 0.9710124 
1 1 1   21    9   50 o   21.644   0.5713   4.7556   0.2446   5.0877   0.3303   4.3520   0.3641   22.500   0.7340   20.788   0.8757 1.712219 1.142611 
1 1 1   21    9   51 o   19.554   0.4728   3.8642   0.1821   3.9728   0.2397   3.7159   0.2801   19.891   0.6026   19.218   0.7288 0.6723995 0.9456129 
1 1 1   21    9   52 o   9.3128   1.6089   0.9594   0.3041   1.2795   0.4380   0.6615   0.4225   10.834   2.0962   7.7915   2.4413 3.042506 3.217764 
1 1 1   21    9   53 o   6.0417   1.6213   0.2988   0.2745   0.1782   0.3851   0.4234   0.3915   5.5186   2.2364   6.5648   2.3479 -1.046259 3.242516 
1 1 1   21    9   54 o   5.5255   1.5773   0.1863   0.2665   0.1185   0.3507   0.2790   0.4101   5.0853   2.1074   5.9657   2.3474 -0.8804126 3.154592 
1 1 1   21    9   55 o   5.0300   1.4286   0.1474   0.2258   0.0055   0.3224   0.2840   0.3163   4.4820   1.9438   5.5780   2.0941 -1.096026 2.857199 
1 1 1   21    9   56 o   5.2820   1.4255   0.2531   0.2097   0.2867   0.2967   0.2195   0.2964   5.4449   2.0313   5.1192   2.0004 0.3256736 2.850920 
1 1 1   21    9   57 o   18.535   0.5649   3.5138   0.2093   3.4727   0.2986   3.5536   0.2936   18.423   0.8104   18.648   0.7873 -0.2251759 1.129796 
1 1 1   21    9   58 o   15.647   0.5950   2.5306   0.1853   2.2468   0.2617   2.8162   0.2624   14.738   0.8877   16.556   0.7926 -1.818098 1.190004 
1 1 1   21    9   59 o   5.1306   1.2455   0.3006   0.1542   0.3048   0.2287   0.2971   0.2087   5.1658   1.7997   5.0953   1.7223 0.7055473E-01 2.491079 
1 1 1   21    9   60 o   9.0172   0.8203   0.8709   0.1390   1.2212   0.2107   0.6012   0.1849   10.739   0.9809   7.2952   1.3152 3.444052 1.640663 
1 1 1   21    9   61 o   11.237   0.5683   1.2977   0.1247   1.4316   0.2029   1.2163   0.1581   11.651   0.8707   10.823   0.7305 0.8280792 1.136557 
1 1 1   21    9   62 o   7.6715   0.6783   0.6220   0.1026   0.7490   0.1622   0.5372   0.1326   8.2957   0.9778   7.0474   0.9404 1.248305 1.356665 
1 1 1   21    9   63 o   3.2569   0.9626   0.0815   0.1049   0.0889   0.1504   0.0745   0.1463   3.3084   1.3760   3.2053   1.3465 0.1030579 1.925243 
1 1 1   21    9   64 o   3.2495   0.9213   0.1003   0.0901   0.1016   0.1168   0.0983   0.1417   3.1999   1.2545   3.2991   1.3496 -0.9919548E-01 1.842647 
1 1 1   21    9   65 o   2.6145   0.7975   0.0196   0.0771   0.0519   0.1043  -0.0192   0.1143   2.7741   1.1494   2.4549   1.1057 0.3191924 1.594916 
1 1 1   21    9   66 o   2.3999   0.7564  -0.0134   0.0742   0.0136   0.1058  -0.0395   0.1042   2.5455   1.1088   2.2542   1.0291 0.2912440 1.512769 
1 1 1   21    9   67 o   2.6539   0.7556   0.0516   0.0628   0.0785   0.0865   0.0218   0.0912   2.8533   1.0886   2.4546   1.0483 0.3987200 1.511295 
1 1 1   21    9   68 o   6.6067   0.4058   0.4683   0.0516   0.5271   0.0676   0.3862   0.0799   7.1611   0.4721   6.0522   0.6601 1.108822 0.8115667 
1 1 1   21    9   69 o   6.6749   0.2759   0.4458   0.0364   0.5526   0.0555   0.3650   0.0483   7.3688   0.3764   5.9810   0.4034 1.387794 0.5517871 
1 1 1   21    9   70 f   1.9520   0.6243  -0.0311   0.0537  -0.0872   0.0847   0.0064   0.0693   1.8042   0.8593   2.0998   0.9059 -0.2956145 1.248628 
1 1 1   21    9   71 o   2.1013   0.6100   0.0217   0.0412   0.0395   0.0612   0.0071   0.0556   2.2861   0.9047   1.9164   0.8186 0.3696200 1.220081 
1 1 1   21   10    0 o   39.407   2.0218   15.784   2.2298   15.784   2.2298   15.784   2.2298   39.407   2.8593   39.407   2.8593 0.000000 0.000000 
1 1 1   21   10    1 o   81.718   1.2822   66.674   2.0654   67.660   3.2155   65.982   2.6949   82.226   1.9553   81.209   1.6592 1.017708 2.564390 
1 1 1   21   10    2 o  187.978   1.1713  353.537   4.4036  353.012   6.2261  354.063   6.2290  187.838   1.6573  188.118   1.6556 -0.2796173 2.342591 
1 1 1   21   10    3 o   63.647   1.3432   40.520   1.7094   41.713   2.4440   39.378   2.3918   64.564   1.8927   62.731   1.9064 1.832985 2.686416 
1 1 1   21   10    4 o   35.336   2.1869   12.513   1.5425   11.512   2.1633   13.547   2.2001   33.897   3.1911   36.775   2.9912 -2.878273 4.373840 
1 1 1   21   10    5 o  131.050   1.1799  172.243   3.0425  174.160   3.9739  169.527   4.7297  131.940   1.5059  130.160   1.8169 1.780182 2.359858 
1 1 1   21   10    6 o  205.740   1.2114  423.521   4.9846  426.038   7.0825  421.050   7.0166  206.346   1.7162  205.134   1.7102 1.211121 2.422852 
1 1 1   21   10    7 o   99.449   1.1159   98.885   2.2180  100.655   3.2083   97.265   3.0696  100.300   1.5994   98.598   1.5566 1.702118 2.231818 
1 1 1   21   10    8 o  120.257   1.0720  144.663   2.5780  142.501   3.6170  146.895   3.6754  119.344   1.5154  121.170   1.5166 -1.826042 2.143932 
1 1 1   21   10    9 o   50.067   1.5882   25.053   1.5880   27.018   2.2941   23.244   2.2005   51.950   2.2080   48.183   2.2834 3.766758 3.176370 
1 1 1   21   10   10 o   77.800   1.3074   60.534   2.0322   59.669   2.8018   61.495   2.9520   77.215   1.8143   78.385   1.8830 -1.170067 2.614852 
1 1 1   21   10   11 o   51.236   1.5691   26.302   1.6067   25.555   2.2933   27.021   2.2517   50.520   2.2698   51.952   2.1671 -1.431870 3.138176 
1 1 1   21   10   12 o  117.147   1.1138  137.533   2.5949  135.272   3.8634  139.391   3.5025  116.265   1.6615  118.030   1.4837 -1.765518 2.227540 
1 1 1   21   10   13 o  167.285   1.1254  280.038   3.7651  280.223   5.3038  279.850   5.3458  167.341   1.5847  167.229   1.5983 0.1125031 2.250783 
1 1 1   21   10   14 o   93.787   1.0972   87.838   2.0547   85.054   2.8099   91.037   3.0123   92.194   1.5239   95.380   1.5791 -3.185295 2.194493 
1 1 1   21   10   15 o  116.527   1.0046  135.880   2.3401  136.290   3.2606  135.445   3.3605  116.710   1.3969  116.345   1.4442 0.3647690 2.009234 
1 1 1   21   10   16 o   95.675   0.9499   91.617   1.8171   93.177   2.5520   90.012   2.5879   96.502   1.3222   94.848   1.3643 1.654579 1.899864 
1 1 1   21   10   17 o  129.135   0.9449  166.849   2.4401  166.553   3.4258  167.153   3.4764  129.019   1.3276  129.251   1.3448 -0.2315826 1.889745 
1 1 1   21   10   18 o  136.233   0.9424  185.702   2.5674  185.502   3.6041  185.908   3.6582  136.159   1.3235  136.307   1.3419 -0.1481323 1.884745 
1 1 1   21   10   19 o   99.094   0.8933   98.254   1.7703   98.605   2.4998   97.902   2.5075   99.272   1.2591   98.917   1.2675 0.3546524 1.786548 
1 1 1   21   10   20 o   62.262   1.0131   38.801   1.2613   39.606   1.7825   37.995   1.7850   62.909   1.4168   61.615   1.4485 1.293465 2.026192 
1 1 1   21   10   21 o   77.923   0.9422   60.756   1.4678   61.037   2.1089   60.493   2.0442   78.097   1.3502   77.749   1.3146 0.3475418 1.884432 
1 1 1   21   10   22 o   97.498   0.8494   95.119   1.6560   95.229   2.3224   95.006   2.3620   97.556   1.1903   97.440   1.2120 0.1155624 1.698762 
1 1 1   21   10   23 o   93.950   0.8969   88.524   1.6744   90.135   2.2551   86.544   2.4996   94.909   1.1880   92.991   1.3440 1.917747 1.793816 
1 1 1   21   10   24 o  125.384   0.9064  157.261   2.2702  155.913   3.1278  158.762   3.3001  124.818   1.2529  125.950   1.3101 -1.131027 1.812796 
1 1 1   21   10   25 o  138.372   0.8957  191.605   2.4766  191.127   3.4272  192.128   3.5828  138.194   1.2400  138.551   1.2930 -0.3568268 1.791458 
1 1 1   21   10   26 o   42.364   1.1019   17.948   0.9329   17.402   1.2883   18.551   1.3526   41.688   1.5452   43.041   1.5712 -1.353306 2.203744 
1 1 1   21   10   27 o   46.544   1.0443   21.622   0.9699   20.717   1.3190   22.689   1.4313   45.487   1.4498   47.601   1.5035 -2.113800 2.088633 
1 1 1   21   10   28 o  105.446   0.8133  111.291   1.7150  113.365   2.4256  109.219   2.4250  106.428   1.1396  104.463   1.1607 1.965858 1.626607 
1 1 1   21   10   29 o   77.944   0.8234   60.804   1.2831   60.987   1.8406   60.632   1.7896   78.057   1.1790   77.831   1.1497 0.2258911 1.646774 
1 1 1   21   10   30 o   14.697   2.5960   2.1908   0.7614   1.6894   0.9970   2.8924   1.1793   12.793   3.6918   16.601   3.6508 -3.808239 5.192072 
1 1 1   21   10   31 o   21.740   1.7375   4.8093   0.7459   5.4114   1.0247   4.1306   1.0878   23.216   2.2069   20.263   2.6842 2.952133 3.474939 
1 1 1   21   10   32 o   84.982   0.7515   72.185   1.2740   70.839   1.7344   73.764   1.8775   84.125   1.0309   85.839   1.0936 -1.714050 1.502903 
1 1 1   21   10   33 o   38.352   0.9672   14.713   0.7399   14.428   1.0057   15.049   1.0923   37.951   1.3250   38.754   1.4093 -0.8031998 1.934359 
1 1 1   21   10   34 o   27.197   1.2434   7.4282   0.6706   7.4704   0.8936   7.3737   1.0147   27.291   1.6371   27.102   1.8719 0.1896915 2.486824 
1 1 1   21   10   35 o   41.740   0.8684   17.461   0.7238   17.582   0.9973   17.325   1.0521   41.896   1.1902   41.584   1.2650 0.3121300 1.736898 
1 1 1   21   10   36 o   85.375   0.6814   72.968   1.1634   71.491   1.6350   74.483   1.6557   84.499   0.9674   86.250   0.9598 -1.750946 1.362800 
1 1 1   21   10   37 o   38.240   0.8670   14.644   0.6617   14.470   0.9047   14.845   0.9703   37.997   1.1905   38.482   1.2608 -0.4841614 1.733975 
1 1 1   21   10   38 o   50.122   0.7184   25.168   0.7201   25.048   1.0233   25.285   1.0135   50.004   1.0232   50.240   1.0086 -0.2365608 1.436751 
1 1 1   21   10   39 o   39.274   0.8286   15.444   0.6498   16.744   0.9360   14.235   0.9028   40.869   1.1451   37.678   1.1980 3.191471 1.657286 
1 1 1   21   10   40 o   35.767   0.8293   12.750   0.5906   12.015   0.7911   13.677   0.8876   34.611   1.1428   36.922   1.2020 -2.310978 1.658567 
1 1 1   21   10   41 f   22.506   1.0738   5.0709   0.4815   4.8253   0.6476   5.3746   0.7200   21.903   1.4783   23.109   1.5578 -1.205765 2.147535 
1 1 1   21   10   42 o   9.0982   2.3173   0.6839   0.5326   0.9747   0.8489   0.4951   0.6840   10.094   3.4721   8.1027   3.0699 1.990934 4.634623 
1 1 1   21   10   43 o   25.545   0.9440   6.5643   0.4823   6.5911   0.6788   6.5370   0.6853   25.598   1.3258   25.491   1.3442 0.1074600 1.888048 
1 1 1   21   10   44 o   18.762   1.1260   3.7070   0.4032   4.2539   0.5250   2.9207   0.6295   20.555   1.2769   16.969   1.8549 3.586248 2.251977 
1 1 1   21   10   45 f   26.076   0.8548   6.9709   0.4349   7.5219   0.5704   6.2060   0.6720   27.353   1.0427   24.800   1.3549 2.553087 1.709669 
1 1 1   21   10   46 o   6.4130   1.6938   0.2358   0.3119  -0.0659   0.4213   0.6020   0.4641   5.0626   2.2090   7.7634   2.5683 -2.700774 3.387584 
1 1 1   21   10   47 o   20.335   0.7443   4.1623   0.3021   4.0941   0.4131   4.2407   0.4430   20.160   1.0246   20.510   1.0799 -0.3495960 1.488602 
1 1 1   21   10   48 o   25.597   0.5678   6.5611   0.2897   6.3065   0.3907   6.8716   0.4316   25.051   0.7799   26.142   0.8255 -1.090519 1.135600 
1 1 1   21   10   49 f   19.909   0.6380   4.0271   0.2518   4.3752   0.3449   3.6298   0.3685   20.850   0.8272   18.968   0.9715 1.881935 1.275937 
1 1 1   21   10   50 o   12.034   0.9412   1.4719   0.2261   1.3580   0.3093   1.6025   0.3312   11.534   1.3407   12.533   1.3213 -0.9992323 1.882397 
1 1 1   21   10   51 o   3.8962   1.2460  -0.1670   0.2116  -0.2926   0.2956  -0.0350   0.3030   3.5018   1.6442   4.2906   1.8727 -0.7888460 2.492063 
1 1 1   21   10   52 o   12.590   0.6466   1.6068   0.1610   1.6103   0.2127   1.6021   0.2465   12.619   0.8428   12.562   0.9810 0.5696678E-01 1.293295 
1 1 1   21   10   53 o   24.124   0.5669   5.8912   0.2735   5.8495   0.3898   5.9316   0.3838   24.037   0.8107   24.212   0.7926 -0.1745415 1.133819 
1 1 1   21   10   54 o   12.068   1.0447   1.5313   0.2477   1.5480   0.3233   1.5076   0.3857   12.203   1.3246   11.932   1.6160 0.2705383 2.089489 
1 1 1   21   10   55 o   15.338   0.6946   2.4319   0.2118   2.1885   0.3046   2.6597   0.2947   14.563   1.0458   16.113   0.9145 -1.550269 1.389226 
1 1 1   21   10   56 o   9.2521   1.0193   0.9177   0.1885   0.9233   0.2723   0.9126   0.2610   9.2666   1.4695   9.2375   1.4130 0.2917671E-01 2.038599 
1 1 1   21   10   57 o   6.1161   1.2656   0.4326   0.1677   0.5514   0.2437   0.3255   0.2312   6.8553   1.7666   5.3769   1.8128 1.478345 2.531239 
1 1 1   21   10   58 o   7.9322   0.9772   0.6954   0.1517   0.7424   0.2237   0.6553   0.2064   8.2360   1.3578   7.6285   1.4058 0.6074533 1.954461 
1 1 1   21   10   59 o   9.7371   0.7087   0.9991   0.1365   1.2167   0.2009   0.8128   0.1859   10.752   0.9344   8.7223   1.0659 2.029480 1.417465 
1 1 1   21   10   60 o   5.8338   1.0563   0.4133   0.1251   0.3416   0.1864   0.4721   0.1687   5.2931   1.6140   6.3745   1.3630 -1.081444 2.112512 
1 1 1   21   10   61 o   5.9423   0.9201   0.4095   0.1052   0.4727   0.1647   0.3660   0.1367   6.2999   1.3463   5.5846   1.2545 0.7153115 1.840209 
1 1 1   21   10   62 o   10.517   0.4342   1.1620   0.0875   1.1215   0.1445   1.1854   0.1099   10.306   0.7012   10.729   0.5123 -0.4228868 0.8684257 
1 1 1   21   10   63 o   2.5536   0.8010  -0.0088   0.0833  -0.0613   0.1215   0.0379   0.1146   2.3431   1.0862   2.7642   1.1777 -0.4210947 1.602080 
1 1 1   21   10   64 f   7.3418   0.5222   0.5985   0.0725   0.6759   0.0934   0.4809   0.1152   8.0541   0.5797   6.6295   0.8688 1.424629 1.044405 
1 1 1   21   10   65 o   2.7349   0.7835   0.0567   0.0666   0.0699   0.0960   0.0444   0.0926   2.8439   1.1304   2.6258   1.0851 0.2180848 1.566920 
1 1 1   21   10   66 o   2.9920   0.7454   0.0847   0.0607   0.1563   0.0865   0.0152   0.0852   3.6356   1.0977   2.3484   1.0086 1.287188 1.490718 
1 1 1   21   10   67 o   2.8453   0.7331   0.0605   0.0607   0.1516   0.0889  -0.0193   0.0832   3.5805   1.1193   2.1101   0.9472 1.470368 1.466273 
1 1 1   21   10   68 o   3.7290   0.6960   0.1617   0.0526   0.1563   0.0778   0.1663   0.0715   3.6560   1.0236   3.8020   0.9434 -0.1459684 1.392025 
1 1 1   21   10   69 o   5.9174   0.3951   0.3522   0.0460   0.4390   0.0732   0.2957   0.0591   6.4982   0.5635   5.3366   0.5540 1.161600 0.7902239 
1 1 1   21   10   70 o   2.0670   0.6306   0.0053   0.0477  -0.0137   0.0739   0.0189   0.0624   2.0232   0.9007   2.1107   0.8828 -0.8749723E-01 1.261201 
1 1 1   21   11    0 f  207.231   1.2074  429.686   7.0757  429.686   7.0757  429.686   7.0757  207.231   1.7075  207.231   1.7075 0.000000 0.000000 
1 1 1   21   11    1 o  102.963   1.1499  106.145   2.3462  106.548   3.1172  105.618   3.5635  103.193   1.5104  102.733   1.7344 0.4604874 2.299827 
1 1 1   21   11    2 o  217.839   1.2455  474.897   5.4261  474.299   7.6565  475.500   7.6910  217.701   1.7585  217.976   1.7642 -0.2749176 2.490918 
1 1 1   21   11    3 o   88.711   1.0927   78.810   1.9362   77.214   2.7928   80.287   2.6868   87.844   1.5896   89.578   1.4997 -1.734283 2.185418 
1 1 1   21   11    4 o   81.694   1.1405   66.971   1.8559   69.256   2.5399   64.354   2.7185   83.196   1.5265   80.192   1.6950 3.004227 2.281075 
1 1 1   21   11    5 o   80.044   1.1480   63.980   1.8330   65.884   2.7077   62.369   2.4905   81.140   1.6685   78.949   1.5773 2.191139 2.296056 
1 1 1   21   11    6 o  109.600   1.0004  120.180   2.1928  118.964   3.0910  121.413   3.1114  109.042   1.4173  110.159   1.4123 -1.117241 2.000823 
1 1 1   21   11    7 o   93.156   1.0393   86.821   1.9345   86.608   2.6760   87.054   2.7998   93.038   1.4381   93.274   1.5009 -0.2369080 2.078644 
1 1 1   21   11    8 o   17.830   3.3968   3.3077   1.2790   4.3769   1.7829   2.1739   1.8359   20.465   4.4789   15.195   5.1081 5.269671 6.793673 
1 1 1   21   11    9 o  120.157   1.1030  144.022   2.6257  147.708   4.0208  141.281   3.4669  121.488   1.6548  118.826   1.4588 2.662102 2.206042 
1 1 1   21   11   10 o  188.460   1.1774  355.233   4.4360  362.586   6.3914  348.400   6.1619  190.339   1.6789  186.581   1.6513 3.758255 2.354891 
1 1 1   21   11   11 o   57.686   1.2564   33.307   1.4495   33.602   2.0565   33.016   2.0435   57.940   1.7747   57.433   1.7790 0.5072479 2.512859 
1 1 1   21   11   12 o   90.819   1.1077   82.541   2.0112   82.619   2.8873   82.467   2.8031   90.860   1.5889   90.779   1.5439 0.8142853E-01 2.215442 
1 1 1   21   11   13 o   26.080   2.5552   7.1167   1.2582   8.5894   1.7231   5.4341   1.8417   29.268   2.9436   22.892   4.1776 6.376034 5.110479 
1 1 1   21   11   14 o  132.387   1.0053  175.372   2.6618  174.704   3.7428  176.055   3.7862  132.133   1.4163  132.642   1.4272 -0.5091248 2.010685 
1 1 1   21   11   15 o   59.794   1.2223   35.792   1.4616   35.516   2.0732   36.064   2.0610   59.565   1.7403   60.023   1.7168 -0.4581451 2.444592 
1 1 1   21   11   16 o   70.363   1.0886   49.522   1.5313   47.590   2.1392   51.552   2.1932   68.956   1.5511   71.770   1.5279 -2.813866 2.177260 
1 1 1   21   11   17 o   29.508   2.0248   8.7448   1.1932   8.2466   1.6934   9.2361   1.6817   28.669   2.9533   30.346   2.7709 -1.677176 4.049625 
1 1 1   21   11   18 o   92.637   0.9265   85.969   1.7141   83.825   2.4729   87.952   2.3780   91.522   1.3510   93.752   1.2683 -2.230240 1.853009 
1 1 1   21   11   19 o   83.050   0.8860   69.024   1.4715   69.663   2.0759   68.379   2.0863   83.437   1.2440   82.663   1.2619 0.7734299 1.771984 
1 1 1   21   11   20 o   74.809   0.9013   55.928   1.3475   53.236   1.8690   58.841   1.9445   72.936   1.2813   76.681   1.2679 -3.744125 1.802582 
1 1 1   21   11   21 o   40.639   1.2603   16.550   1.0237   17.053   1.4381   16.033   1.4574   41.266   1.7425   40.011   1.8213 1.255581 2.520577 
1 1 1   21   11   22 o   42.868   1.1905   18.399   1.0206   18.864   1.4522   17.946   1.4346   43.403   1.6729   42.333   1.6944 1.069344 2.381079 
1 1 1   21   11   23 o   64.755   0.9744   41.972   1.2616   42.070   1.8088   41.879   1.7605   64.828   1.3951   64.682   1.3608 0.1454544 1.948896 
1 1 1   21   11   24 o  145.512   0.9407  211.851   2.7371  217.571   3.9184  206.402   3.8248  147.429   1.3289  143.595   1.3318 3.834091 1.881426 
1 1 1   21   11   25 o  107.815   0.8801  116.378   1.8960  115.685   2.7376  117.017   2.6283  107.504   1.2732  108.126   1.2154 -0.6218338 1.760209 
1 1 1   21   11   26 o   49.662   1.0206   24.749   1.0107   26.888   1.4271   22.598   1.4315   51.822   1.3769   47.503   1.5068 4.319271 2.041147 
1 1 1   21   11   27 f   60.565   0.8654   36.644   1.0448   35.835   1.4151   37.613   1.5492   59.833   1.1826   61.296   1.2637 -1.462868 1.730710 
1 1 1   21   11   28 o   94.121   0.7922   88.672   1.4913   88.644   2.1066   88.699   2.1115   94.107   1.1193   94.136   1.1215 -0.2899170E-01 1.584475 
1 1 1   21   11   29 f   42.194   1.0504   17.841   0.8830   17.902   1.1988   17.768   1.3056   42.276   1.4178   42.111   1.5502 0.1646423 2.100823 
1 1 1   21   11   30 o   58.576   0.8483   34.398   0.9871   34.727   1.3247   33.987   1.4802   58.896   1.1246   58.256   1.2704 0.6401291 1.696638 
1 1 1   21   11   31 o   31.036   1.2126   9.6564   0.7507   10.632   1.0769   8.7343   1.0469   32.563   1.6536   29.508   1.7740 3.055149 2.425144 
1 1 1   21   11   32 o   19.541   1.7365   3.8456   0.6759   3.8666   0.9167   3.8205   1.0004   19.606   2.3379   19.477   2.5683 0.1291580 3.472981 
1 1 1   21   11   33 o   96.740   0.7468   93.687   1.4440   93.119   2.0050   94.299   2.0814   96.437   1.0395   97.043   1.0724 -0.6051712 1.493537 
1 1 1   21   11   34 o   24.245   1.3588   5.9788   0.6506   6.6689   0.8903   5.1879   0.9532   25.776   1.7270   22.714   2.0982 3.061823 2.717575 
1 1 1   21   11   35 o   70.795   0.7015   50.196   0.9931   50.965   1.4027   49.422   1.4062   71.340   0.9831   70.250   1.0009 1.089890 1.402939 
1 1 1   21   11   36 o   70.665   0.6868   50.027   0.9691   50.263   1.3351   49.764   1.4089   70.845   0.9422   70.486   0.9994 0.3594666 1.373575 
1 1 1   21   11   37 o   61.440   0.6553   37.812   0.8051   36.917   1.1394   38.705   1.1377   60.712   0.9383   62.167   0.9150 -1.454491 1.310635 
1 1 1   21   11   38 o   94.021   0.6466   88.455   1.2141   86.898   1.6667   90.216   1.7722   93.144   0.8947   94.898   0.9338 -1.754776 1.293217 
1 1 1   21   11   39 o   69.087   0.5938   47.716   0.8180   46.652   1.1091   48.985   1.2113   68.248   0.8126   69.926   0.8661 -1.678490 1.187596 
1 1 1   21   11   40 o   88.053   0.6218   77.665   1.0947   76.202   1.5266   79.213   1.5705   87.201   0.8753   88.905   0.8833 -1.704277 1.243521 
1 1 1   21   11   41 f   31.508   0.8027   9.9881   0.4982   10.095   0.6526   9.8392   0.7715   31.721   1.0286   31.295   1.2327 0.4258404 1.605438 
1 1 1   21   11   42 o   22.489   0.8957   5.0522   0.4014   4.6889   0.5404   5.4994   0.5996   21.595   1.2512   23.383   1.2822 -1.788736 1.791471 
1 1 1   21   11   43 o   16.803   1.1413   2.8100   0.3777   2.6098   0.4868   3.1131   0.5989   16.074   1.5141   17.532   1.7080 -1.457666 2.282501 
1 1 1   21   11   44 o   29.748   0.6887   8.8916   0.4096   8.8811   0.5719   8.9027   0.5870   29.732   0.9618   29.764   0.9861 -0.3245544E-01 1.377479 
1 1 1   21   11   45 o   9.1228   1.8098   0.8881   0.3495   1.0925   0.4914   0.6790   0.4971   10.077   2.4567   8.1683   2.6582 1.909034 3.619579 
1 1 1   21   11   46 o   14.404   1.1946   2.1305   0.3414   2.2573   0.4642   1.9810   0.5040   14.895   1.5581   13.913   1.8111 0.9828320 2.389110 
1 1 1   21   11   47 o   7.2076   1.7310   0.5092   0.3057   0.6615   0.4142   0.3269   0.4533   7.9019   2.4053   6.5133   2.4899 1.388580 3.461974 
1 1 1   21   11   48 o   11.560   1.0850   1.3637   0.2504   1.3230   0.3420   1.4106   0.3676   11.380   1.5025   11.740   1.5658 -0.3600454 2.170067 
1 1 1   21   11   49 o   40.188   0.3861   16.194   0.3101   16.496   0.4499   15.921   0.4280   40.542   0.5549   39.833   0.5372 0.7083168 0.7722955 
1 1 1   21   11   50 o   20.624   0.5456   4.2806   0.2248   4.1024   0.3099   4.4788   0.3267   20.172   0.7681   21.075   0.7751 -0.9034882 1.091151 
1 1 1   21   11   51 o   26.015   0.3866   6.7487   0.1991   6.4585   0.2612   7.1511   0.3076   25.360   0.5151   26.670   0.5766 -1.310804 0.7731487 
1 1 1   21   11   52 o   7.3620   1.3146   0.5834   0.1921   0.7115   0.3001   0.4946   0.2501   8.0160   1.8989   6.7081   1.8185 1.307893 2.629197 
1 1 1   21   11   53 o   5.2488   1.2555   0.2850   0.1626   0.1393   0.2664   0.3714   0.2052   4.6673   1.8729   5.8302   1.6726 -1.162886 2.511056 
1 1 1   21   11   54 o   6.6044   1.4375   0.4751   0.2096   0.3465   0.2737   0.6575   0.3260   5.7010   1.9707   7.5078   2.0934 -1.806744 2.875059 
1 1 1   21   11   55 o   7.5055   1.2459   0.6470   0.1844   0.5673   0.2624   0.7247   0.2591   6.9987   1.8476   8.0122   1.6719 -1.013470 2.491718 
1 1 1   21   11   56 o   6.8757   1.2000   0.5504   0.1705   0.3480   0.2386   0.7617   0.2438   5.5270   1.8415   8.2243   1.5391 -2.697305 2.399992 
1 1 1   21   11   57 o   4.5268   1.2077   0.1994   0.1531   0.1097   0.2323   0.2684   0.2036   4.1450   1.7164   4.9085   1.6994 -0.7634497 2.415325 
1 1 1   21   11   58 o   4.3210   1.1825   0.1801   0.1456   0.1657   0.2097   0.1935   0.2022   4.2573   1.6776   4.3848   1.6669 -0.1275153 2.364927 
1 1 1   21   11   59 o   11.393   0.6796   1.4415   0.1462   1.1254   0.2306   1.6543   0.1892   10.167   1.1339   12.620   0.7495 -2.452805 1.359227 
1 1 1   21   11   60 o   7.4640   0.7502   0.6140   0.1114   0.5717   0.1617   0.6521   0.1537   7.1763   1.1265   7.7518   0.9911 -0.5754504 1.500417 
1 1 1   21   11   61 o   6.8924   0.7024   0.5238   0.0961   0.5528   0.1465   0.5019   0.1273   7.0240   1.0429   6.7607   0.9413 0.2633634 1.404853 
1 1 1   21   11   62 o   7.2333   0.5953   0.5637   0.0854   0.6160   0.1311   0.5250   0.1127   7.4996   0.8740   6.9670   0.8086 0.5325875 1.190690 
1 1 1   21   11   63 o   2.5712   0.7829   0.0197   0.0736   0.0431   0.1033  -0.0044   0.1048   2.7062   1.1340   2.4363   1.0798 0.2698228 1.565805 
1 1 1   21   11   64 o   6.3442   0.4854   0.4261   0.0616   0.4250   0.0855   0.4273   0.0887   6.3418   0.6741   6.3466   0.6986 -0.4789352E-02 0.9708402 
1 1 1   21   11   65 o   3.0187   0.7791   0.0956   0.0620   0.0713   0.0896   0.1178   0.0858   2.8110   1.0995   3.2265   1.1040 -0.4155829 1.558154 
1 1 1   21   11   66 o   2.4139   0.7008   0.0287   0.0561  -0.0100   0.0792   0.0679   0.0796   2.1155   0.9380   2.7123   1.0415 -0.5967503 1.401661 
1 1 1   21   11   67 o   4.0644   0.6302   0.1883   0.0499   0.1572   0.0710   0.2187   0.0702   3.6919   0.9551   4.4370   0.8224 -0.7450993 1.260428 
1 1 1   21   11   68 o   2.5301   0.6624   0.0595   0.0458   0.0319   0.0671   0.0835   0.0626   2.2786   0.9302   2.7816   0.9435 -0.5029221 1.324876 
1 1 1   21   11   69 f   2.6696   0.6605   0.0734   0.0436   0.0882   0.0642   0.0607   0.0594   2.8427   0.9554   2.4964   0.9122 0.3462596 1.321008 
1 1 1   21   11   70 o   2.0216   0.5962   0.0171   0.0402   0.0095   0.0591   0.0236   0.0548   1.9878   0.8465   2.0553   0.8397 -0.6753194E-01 1.192354 
1 1 1   21   12    0 o   89.145   1.1433   79.577   2.8806   79.577   2.8806   79.577   2.8806   89.145   1.6169   89.145   1.6169 0.000000 0.000000 
1 1 1   21   12    1 o  115.951   0.9694  134.484   2.2476  136.760   3.2123  132.301   3.1460  116.912   1.3738  114.990   1.3680 1.921440 1.938720 
1 1 1   21   12    2 o  130.940   0.9987  171.563   2.6150  172.285   3.6746  170.822   3.7223  131.219   1.4002  130.660   1.4244 0.5596619 1.997370 
1 1 1   21   12    3 o  122.154   0.9720  149.282   2.3745  147.860   3.3353  150.744   3.3813  121.564   1.3718  122.743   1.3774 -1.179749 1.943981 
1 1 1   21   12    4 o  127.509   0.9742  162.675   2.4842  162.467   3.4876  162.889   3.5393  127.427   1.3685  127.591   1.3870 -0.1642303 1.948438 
1 1 1   21   12    5 o   31.875   1.9890   10.181   1.2656   9.3510   1.7677   11.054   1.8127   30.541   2.8941   33.210   2.7292 -2.669168 3.977938 
1 1 1   21   12    6 o  131.572   1.0407  173.301   2.7297  174.169   3.7200  172.287   4.0181  131.933   1.4098  131.211   1.5312 0.7220001 2.081343 
1 1 1   21   12    7 o  151.646   1.0484  230.220   3.1737  228.519   4.6251  231.734   4.3628  151.113   1.5304  152.179   1.4334 -1.065872 2.096845 
1 1 1   21   12    8 o  132.750   0.9947  176.172   2.6351  178.724   3.8686  173.964   3.5992  133.643   1.4473  131.856   1.3648 1.787048 1.989346 
1 1 1   21   12    9 o   98.656   0.9418   97.387   1.8582   97.725   2.6300   97.050   2.6258   98.827   1.3306   98.485   1.3331 0.3419724 1.883518 
1 1 1   21   12   10 o  156.652   1.0032  245.562   3.1429  245.316   4.4308  245.811   4.4589  156.573   1.4149  156.730   1.4225 -0.1572571 2.006349 
1 1 1   21   12   11 o   27.497   2.1229   7.6429   1.1578   8.5647   1.6131   6.6635   1.6628   29.227   2.7596   25.767   3.2265 3.459751 4.245708 
1 1 1   21   12   12 o   88.569   1.0014   78.495   1.7738   77.589   2.4962   79.419   2.5212   88.053   1.4174   89.085   1.4150 -1.032242 2.002846 
1 1 1   21   12   13 o   57.167   1.1619   32.700   1.3281   33.500   1.9016   31.938   1.8557   57.849   1.6435   56.485   1.6427 1.364628 2.323708 
1 1 1   21   12   14 o  142.649   0.9899  203.639   2.8240  202.705   3.9767  204.589   4.0111  142.320   1.3971  142.979   1.4027 -0.6590881 1.979761 
1 1 1   21   12   15 o   94.180   0.9390   88.753   1.7686   90.245   2.5147   87.293   2.4880   94.963   1.3240   93.396   1.3319 1.566612 1.878080 
1 1 1   21   12   16 o   65.057   1.0292   42.314   1.3376   45.313   1.9244   39.510   1.8604   67.285   1.4300   62.828   1.4806 4.457809 2.058403 
1 1 1   21   12   17 o   58.461   1.1076   34.196   1.2945   35.511   1.8530   32.942   1.8093   59.559   1.5556   57.363   1.5770 2.196064 2.215123 
1 1 1   21   12   18 o   74.653   0.9666   55.785   1.4431   55.214   2.0493   56.346   2.0325   74.274   1.3796   75.032   1.3544 -0.7585297 1.933299 
1 1 1   21   12   19 o  103.285   0.8995  106.763   1.8581  107.014   2.6209  106.510   2.6345  103.408   1.2673  103.163   1.2769 0.2443161 1.798994 
1 1 1   21   12   20 o   38.664   1.4237   14.976   1.0999   15.073   1.5924   14.887   1.5210   38.782   2.0530   38.545   1.9731 0.2370415 2.847400 
1 1 1   21   12   21 o   47.921   1.0717   22.984   1.0269   23.449   1.4710   22.543   1.4342   48.393   1.5199   47.449   1.5113 0.9438210 2.143397 
1 1 1   21   12   22 o   35.381   1.3554   12.566   0.9573   12.972   1.3272   12.126   1.3820   35.980   1.8443   34.782   1.9866 1.198292 2.710779 
1 1 1   21   12   23 f   9.8447   2.8109   0.4237   0.8549   0.3774   1.1780   0.4753   1.2426   9.6327   3.9082   10.057   4.0411 -0.4239998 5.621803 
1 1 1   21   12   24 o   63.437   0.8966   40.259   1.1370   39.530   1.5774   41.047   1.6404   62.841   1.2551   64.034   1.2809 -1.193245 1.793296 
1 1 1   21   12   25 o  115.180   0.8481  132.708   1.9529  136.597   2.8056  129.053   2.7201  116.816   1.2009  113.544   1.1978 3.271347 1.696132 
1 1 1   21   12   26 o   39.248   1.1309   15.487   0.8847   16.469   1.2294   14.432   1.2740   40.547   1.5161   37.950   1.6786 2.596924 2.261876 
1 1 1   21   12   27 o   30.070   1.3922   9.0443   0.8360   8.4182   1.1494   9.7474   1.2180   28.968   1.9839   31.172   1.9537 -2.204607 2.784407 
1 1 1   21   12   28 o   45.168   0.9768   20.444   0.8768   20.508   1.1764   20.364   1.3150   45.252   1.2998   45.084   1.4584 0.1680298 1.953565 
1 1 1   21   12   29 o   73.414   0.7854   53.987   1.1527   55.101   1.6160   52.833   1.6446   74.187   1.0891   72.641   1.1320 1.546387 1.570885 
1 1 1   21   12   30 o   50.549   0.8698   25.640   0.8776   26.601   1.2187   24.605   1.2647   51.538   1.1824   49.560   1.2759 1.978085 1.739503 
1 1 1   21   12   31 o  108.368   0.7864  117.527   1.7031  115.679   2.3574  119.545   2.4633  107.480   1.0967  109.257   1.1273 -1.776878 1.572716 
1 1 1   21   12   32 o   38.392   0.9839   14.716   0.7521   14.192   1.0100   15.369   1.1269   37.630   1.3419   39.153   1.4391 -1.522606 1.967705 
1 1 1   21   12   33 o   27.510   1.1503   7.5367   0.6299   7.0070   0.8424   8.2085   0.9487   26.424   1.5941   28.596   1.6588 -2.171713 2.300566 
1 1 1   21   12   34 o   64.656   0.6665   41.895   0.8610   43.947   1.2157   39.829   1.2197   66.248   0.9175   63.064   0.9670 3.184570 1.333036 
1 1 1   21   12   35 o   73.503   0.6633   53.953   0.9661   53.000   1.2772   55.228   1.4770   72.753   0.8778   74.253   0.9946 -1.499695 1.326559 
1 1 1   21   12   36 o   46.432   0.6952   21.641   0.6438   22.297   0.8871   20.910   0.9359   47.180   0.9402   45.683   1.0243 1.497753 1.390369 
1 1 1   21   12   37 o   34.790   0.7741   12.171   0.5361   12.554   0.7306   11.724   0.7890   35.390   1.0323   34.190   1.1539 1.200108 1.548250 
1 1 1   21   12   38 o   45.732   0.6261   21.012   0.5710   21.975   0.7907   19.963   0.8255   46.834   0.8441   44.630   0.9248 2.203953 1.252120 
1 1 1   21   12   39 o   33.962   0.7059   11.588   0.4774   11.807   0.6491   11.331   0.7046   34.317   0.9457   33.607   1.0482 0.7095108 1.411793 
1 1 1   21   12   40 o   55.563   0.5690   30.922   0.6306   30.742   0.8599   31.131   0.9276   55.392   0.7762   55.734   0.8321 -0.3418465 1.137965 
1 1 1   21   12   41 o   41.955   0.6688   17.757   0.5471   17.223   0.8702   18.106   0.7035   41.414   1.0506   42.496   0.8278 -1.081738 1.337514 
1 1 1   21   12   42 o   13.142   1.4478   1.8409   0.3588   2.1542   0.4823   1.4528   0.5369   14.584   1.6535   11.700   2.3771 2.883846 2.895602 
1 1 1   21   12   43 o   24.564   0.7621   6.1200   0.3644   6.2984   0.4687   5.8472   0.5795   25.039   0.9359   24.089   1.2029 0.9495850 1.524137 
1 1 1   21   12   44 o   12.820   1.3446   1.6359   0.3284   1.5401   0.4017   1.8288   0.5699   12.307   1.6320   13.333   2.1372 -1.026008 2.689113 
1 1 1   21   12   45 o   8.4347   1.5319   0.7139   0.2759   0.3534   0.3659   1.1885   0.4198   6.2992   2.2683   10.570   2.0594 -4.270917 3.063730 
1 1 1   21   12   46 o   16.621   0.8912   2.8011   0.2961   2.9033   0.4184   2.6987   0.4191   16.929   1.2357   16.313   1.2845 0.6159859 1.782396 
1 1 1   21   12   47 o   22.758   0.6155   5.1909   0.2697   5.1177   0.3374   5.3205   0.4490   22.560   0.7479   22.957   0.9778 -0.3975143 1.231047 
1 1 1   21   12   48 o   10.957   1.2136   1.2410   0.2656   1.1536   0.3663   1.3378   0.3855   10.547   1.7366   11.367   1.6957 -0.8202467 2.427215 
1 1 1   21   12   49 o   21.933   0.4938   4.8480   0.2155   4.8898   0.2913   4.7975   0.3203   22.045   0.6606   21.820   0.7340 0.2245770 0.9875223 
1 1 1   21   12   50 o   19.942   0.5718   4.0343   0.2259   3.9055   0.3409   4.1349   0.3015   19.641   0.8679   20.242   0.7447 -0.6013870 1.143637 
1 1 1   21   12   51 o   32.747   0.3759   10.798   0.2424   10.693   0.3763   10.872   0.3169   32.596   0.5772   32.899   0.4816 -0.3028297 0.7517346 
1 1 1   21   12   52 o   5.5472   1.3172   0.3181   0.1793   0.1808   0.2697   0.4269   0.2401   4.8739   1.9073   6.2206   1.8171 -1.346674 2.634328 
1 1 1   21   12   53 o   5.7980   1.2790   0.3732   0.1637   0.3597   0.2490   0.3834   0.2172   5.7313   1.8814   5.8647   1.7331 -0.1333175 2.557982 
1 1 1   21   12   54 o   10.184   0.7136   1.0745   0.1444   1.0705   0.2166   1.0776   0.1936   10.146   1.0676   10.222   0.9471 -0.7562923E-01 1.427129 
1 1 1   21   12   55 o   6.9166   1.2751   0.5584   0.1805   0.4329   0.2468   0.7026   0.2646   6.0648   1.8591   7.7684   1.7455 -1.703568 2.550142 
1 1 1   21   12   56 o   12.532   0.6772   1.6379   0.1692   1.5738   0.2284   1.7158   0.2518   12.277   0.9303   12.787   0.9844 -0.5097494 1.354440 
1 1 1   21   12   57 o   14.653   0.5184   2.2157   0.1517   2.2154   0.2093   2.2160   0.2202   14.664   0.7137   14.642   0.7519 0.2175999E-01 1.036709 
1 1 1   21   12   58 o   4.2955   1.1201   0.1838   0.1330   0.0772   0.1863   0.2946   0.1900   3.6334   1.5226   4.9577   1.6431 -1.324277 2.240149 
1 1 1   21   12   59 o   5.7886   0.9745   0.4025   0.1116   0.4469   0.1581   0.3586   0.1575   6.1497   1.3236   5.4275   1.4305 0.7222042 1.948909 
1 1 1   21   12   60 o   10.841   0.4399   1.2248   0.0953   1.2317   0.1384   1.2185   0.1313   10.860   0.6372   10.823   0.6067 0.3709316E-01 0.8798369 
1 1 1   21   12   61 o   2.4458   0.7992  -0.0598   0.0920  -0.0302   0.1346  -0.0857   0.1261   2.5955   1.1808   2.2961   1.0774 0.2994325 1.598395 
1 1 1   21   12   62 o   7.7578   0.4786   0.6529   0.0720   0.5173   0.1070   0.7650   0.0973   6.9398   0.7710   8.5758   0.5673 -1.636048 0.9572393 
1 1 1   21   12   63 o   3.9718   0.7591   0.1864   0.0677   0.0880   0.0963   0.2824   0.0952   2.9901   1.1463   4.9535   0.9956 -1.963386 1.518285 
1 1 1   21   12   64 o   2.3446   0.7169   0.0067   0.0625  -0.0229   0.0873   0.0377   0.0894   2.1410   0.9652   2.5482   1.0603 -0.4072642 1.433875 
1 1 1   21   12   65 o   2.3710   0.7068   0.0247   0.0573   0.0219   0.0825   0.0274   0.0796   2.3657   1.0033   2.3763   0.9957 -0.1062298E-01 1.413510 
1 1 1   21   12   66 o   5.9504   0.3797   0.3685   0.0449   0.3483   0.0662   0.3857   0.0610   5.7845   0.5724   6.1164   0.4990 -0.3318567 0.7593583 
1 1 1   21   12   67 o   4.6873   0.5083   0.2314   0.0472   0.2516   0.0730   0.2169   0.0619   4.8476   0.7525   4.5270   0.6837 0.3205547 1.016658 
1 1 1   21   12   68 o   2.1631   0.6382   0.0208   0.0462   0.0081   0.0681   0.0317   0.0630   2.0961   0.9009   2.2300   0.9042 -0.1339693 1.276424 
1 1 1   21   12   69 o   2.6141   0.6049   0.0685   0.0400   0.0201   0.0578   0.1132   0.0555   2.0623   0.8552   3.1658   0.8557 -1.103509 1.209826 
1 1 1   21   13    0 o   30.252   2.0140   9.4053   1.6949   9.4053   1.6949   9.4053   1.6949   30.252   2.8483   30.252   2.8483 0.000000 0.000000 
1 1 1   21   13    1 o  124.761   0.9946  155.759   2.4816  154.313   3.5040  157.215   3.5152  124.180   1.4108  125.343   1.4023 -1.162643 1.989162 
1 1 1   21   13    2 o  154.874   1.0057  240.025   3.1150  238.748   4.3942  241.315   4.4166  154.460   1.4224  155.288   1.4221 -0.8280182 2.011358 
1 1 1   21   13    3 o  197.683   1.1950  390.804   4.6998  387.595   6.3179  394.779   7.0324  196.785   1.6053  198.581   1.7707 -1.795792 2.390002 
1 1 1   21   13    4 o   68.157   1.1561   46.716   1.5554   47.936   2.0558   45.082   2.3786   69.209   1.4852   67.106   1.7723 2.103188 2.312293 
1 1 1   21   13    5 o  111.062   0.9231  123.374   2.0498  121.571   2.8560  125.291   2.9438  110.226   1.2955  111.898   1.3154 -1.672722 1.846250 
1 1 1   21   13    6 o   81.593   1.0783   66.654   1.7589   65.536   2.5093   67.734   2.4661   80.918   1.5505   82.267   1.4988 -1.348480 2.156540 
1 1 1   21   13    7 o  107.521   0.9084  115.678   1.9535  115.512   2.7534  115.846   2.7719  107.443   1.2813  107.598   1.2881 -0.1549759 1.816874 
1 1 1   21   13    8 o   38.379   1.5213   14.761   1.1673   15.180   1.6471   14.338   1.6544   38.927   2.1157   37.830   2.1867 1.096714 3.042615 
1 1 1   21   13    9 o  129.035   0.9271  166.471   2.3912  171.139   3.4497  162.153   3.3176  130.775   1.3189  127.296   1.3031 3.478470 1.854102 
1 1 1   21   13   10 o  100.640   1.0254  101.406   2.0556  101.765   2.7870  100.978   3.0440  100.839   1.3819  100.440   1.5153 0.3988037 2.050846 
1 1 1   21   13   11 o   79.253   0.9614   62.771   1.5169   61.957   2.0435   63.769   2.2639   78.685   1.2985   79.822   1.4181 -1.136894 1.922788 
1 1 1   21   13   12 o   18.260   2.9656   3.4773   1.0624   4.0699   1.5434   2.9435   1.4647   19.747   4.0473   16.773   4.3357 2.973433 5.931158 
1 1 1   21   13   13 o  102.014   1.0358  103.782   2.0897  106.698   3.2241  101.670   2.7442  103.239   1.5615  100.790   1.3614 2.448746 2.071588 
1 1 1   21   13   14 f  106.676   0.8620  113.878   1.8389  114.217   2.5894  113.533   2.6119  106.836   1.2118  106.515   1.2261 0.3210526 1.723906 
1 1 1   21   13   15 o   79.863   0.8882   63.805   1.4181   63.048   1.9720   64.615   2.0407   79.374   1.2422   80.353   1.2698 -0.9791412 1.776424 
1 1 1   21   13   16 o   42.334   1.2810   17.943   1.0844   17.546   1.5158   18.359   1.5520   41.855   1.8108   42.813   1.8125 -0.9583321 2.562027 
1 1 1   21   13   17 o   85.122   0.8823   72.507   1.5019   73.358   2.1384   71.679   2.1099   85.614   1.2488   84.629   1.2466 0.9850540 1.764524 
1 1 1   21   13   18 o  127.187   0.9126  161.877   2.3199  160.947   3.2161  162.885   3.3495  126.809   1.2681  127.566   1.3129 -0.7570267 1.825294 
1 1 1   21   13   19 o   88.041   0.9028   77.569   1.5890   77.043   2.2115   78.131   2.2847   87.733   1.2603   88.349   1.2930 -0.6153107 1.805661 
1 1 1   21   13   20 o   26.111   2.0155   6.8433   1.0499   7.5405   1.5131   6.1959   1.4581   27.396   2.7615   24.826   2.9366 2.569866 4.031100 
1 1 1   21   13   21 o   39.997   1.3925   15.987   1.1097   18.069   1.6154   14.126   1.5269   42.459   1.9023   37.534   2.0341 4.924629 2.784980 
1 1 1   21   13   22 o  162.826   1.1433  265.548   3.7224  267.672   5.3302  263.527   5.2007  163.459   1.6304  162.194   1.6032 1.265686 2.286623 
1 1 1   21   13   23 o   93.208   0.9641   87.029   1.7952   87.756   2.4862   86.238   2.5949   93.618   1.3278   92.799   1.3981 0.8196259 1.928190 
1 1 1   21   13   24 o   84.454   0.8721   71.482   1.4714   73.476   2.0524   69.372   2.1106   85.671   1.1978   83.238   1.2678 2.432884 1.744168 
1 1 1   21   13   25 o   20.003   2.0888   4.0230   0.8339   3.9189   1.1378   4.1438   1.2259   19.728   2.8838   20.279   3.0225 -0.5510998 4.177557 
1 1 1   21   13   26 o   68.331   0.8215   46.755   1.1224   47.113   1.5751   46.385   1.5998   68.598   1.1481   68.064   1.1752 0.5339813 1.642943 
1 1 1   21   13   27 o   50.322   0.8958   25.345   0.8999   25.070   1.2315   25.659   1.3181   50.033   1.2307   50.612   1.3021 -0.5795631 1.791692 
1 1 1   21   13   28 o   15.966   2.3373   2.7459   0.7357   3.7689   1.0150   1.6131   1.0680   19.342   2.6238   12.589   3.8689 6.753304 4.674648 
1 1 1   21   13   29 o   85.813   0.7202   73.757   1.2352   74.750   1.7232   72.708   1.7715   86.409   0.9971   85.216   1.0394 1.192528 1.440346 
1 1 1   21   13   30 o   32.600   1.0686   10.635   0.6958   9.9530   0.9615   11.386   1.0083   31.503   1.5261   33.697   1.4961 -2.193392 2.137109 
1 1 1   21   13   31 o   70.087   0.7125   49.218   0.9982   50.387   1.3997   48.008   1.4238   70.937   0.9866   69.238   1.0282 1.698822 1.424986 
1 1 1   21   13   32 o   25.764   1.2325   6.6939   0.6326   7.2659   0.8856   6.0981   0.9038   26.899   1.6462   24.630   1.8348 2.268906 2.465039 
1 1 1   21   13   33 o   25.562   1.1358   6.6092   0.5763   7.0933   0.7880   6.0526   0.8450   26.584   1.4820   24.541   1.7215 2.043177 2.271589 
1 1 1   21   13   34 o   20.523   1.2875   4.1995   0.5258   3.8590   0.7024   4.6336   0.7931   19.587   1.7931   21.459   1.8480 -1.872026 2.574953 
1 1 1   21   13   35 o   17.875   1.3958   3.2361   0.4961   3.3949   0.6770   3.0520   0.7291   18.360   1.8436   17.390   2.0962 0.9697514 2.791542 
1 1 1   21   13   36 o   20.938   1.1758   4.3665   0.4840   4.1703   0.6233   4.6645   0.7682   20.363   1.5304   21.513   1.7855 -1.150707 2.351604 
1 1 1   21   13   37 o   28.214   0.8368   7.9541   0.4703   7.6001   0.6321   8.3928   0.7038   27.517   1.1486   28.910   1.2172 -1.392927 1.673553 
1 1 1   21   13   38 o   11.885   1.7921   1.4831   0.4114   1.3839   0.5518   1.6074   0.6174   11.440   2.4812   12.329   2.5864 -0.8884411 3.584158 
1 1 1   21   13   39 o   10.129   1.8840   1.0738   0.3867   0.9220   0.5183   1.2643   0.5807   9.3615   2.6491   10.897   2.6796 -1.535513 3.768021 
1 1 1   21   13   40 f   10.255   2.0524   1.1269   0.4328   1.0320   0.7119   1.1825   0.5451   9.9897   3.1747   10.520   2.6020 -0.5299139 4.104727 
1 1 1   21   13   41 o   28.829   0.6719   8.3434   0.3845   8.3082   0.5129   8.3886   0.5811   28.768   0.8914   28.891   1.0057 -0.1234436 1.343854 
1 1 1   21   13   42 o   7.8412   1.7561   0.6293   0.3218   0.8352   0.4269   0.3583   0.4898   8.8454   2.3661   6.8370   2.5956 2.008368 3.512165 
1 1 1   21   13   43 o   34.712   0.5846   12.334   0.3857   12.900   0.4827   11.333   0.6417   35.862   0.6730   33.562   0.9560 2.300098 1.169137 
1 1 1   21   13   44 o   9.9110   1.4759   1.0570   0.2793   1.0879   0.3625   1.0118   0.4382   10.146   1.8554   9.6763   2.2958 0.4693985 2.951759 
1 1 1   21   13   45 f   16.411   0.7838   2.6862   0.2550   2.4627   0.3346   2.9957   0.3938   15.614   1.0715   17.208   1.1443 -1.594673 1.567616 
1 1 1   21   13   46 o   23.456   0.5137   5.5039   0.2369   5.3828   0.3064   5.6840   0.3734   23.147   0.6618   23.764   0.7857 -0.6164551 1.027313 
1 1 1   21   13   47 o   15.266   0.8166   2.3690   0.2493   2.4485   0.3572   2.2936   0.3480   15.516   1.1510   15.016   1.1588 0.5004539 1.633295 
1 1 1   21   13   48 o   7.0606   1.4756   0.5403   0.2261   0.6490   0.3169   0.4275   0.3228   7.6887   2.0303   6.4325   2.1419 1.256203 2.951225 
1 1 1   21   13   49 o   12.945   0.8440   1.6952   0.2171   1.4841   0.2897   1.9656   0.3279   12.034   1.2037   13.855   1.1834 -1.820799 1.687979 
1 1 1   21   13   50 o   14.654   0.6402   2.1832   0.1875   2.0831   0.2650   2.2836   0.2653   14.312   0.9257   14.996   0.8847 -0.6835718 1.280450 
1 1 1   21   13   51 o   22.090   0.4227   4.9252   0.1835   4.9018   0.2871   4.9413   0.2385   22.027   0.6517   22.152   0.5384 -0.1241856 0.8453363 
1 1 1   21   13   52 o   4.7600   1.2341   0.2059   0.1598   0.0886   0.2365   0.3046   0.2168   4.2007   1.7351   5.3194   1.7556 -1.118643 2.468296 
1 1 1   21   13   53 o   7.6402   1.0796   0.6517   0.1589   0.6268   0.2318   0.6738   0.2182   7.4620   1.5998   7.8184   1.4501 -0.3563461 2.159181 
1 1 1   21   13   54 o   6.7218   1.0778   0.5126   0.1411   0.5259   0.2110   0.5018   0.1897   6.7741   1.5839   6.6694   1.4621 0.1047554 2.155602 
1 1 1   21   13   55 o   5.0307   1.1096   0.2865   0.1223   0.2632   0.1601   0.3191   0.1896   4.8175   1.5016   5.2439   1.6340 -0.4264193 2.219172 
1 1 1   21   13   56 o   4.7063   1.1772   0.2389   0.1463   0.3524   0.2007   0.1103   0.2137   5.4185   1.6798   3.9942   1.6496 1.424257 2.354317 
1 1 1   21   13   57 o   5.9192   1.1076   0.4234   0.1331   0.3999   0.1834   0.4494   0.1933   5.7503   1.5569   6.0882   1.5757 -0.3379178 2.215165 
1 1 1   21   13   58 f   4.7973   1.0775   0.2832   0.1158   0.2709   0.1591   0.2972   0.1689   4.7033   1.5016   4.8913   1.5457 -0.1879668 2.154994 
1 1 1   21   13   59 o   5.9608   0.8579   0.4169   0.1006   0.5073   0.1463   0.3360   0.1385   6.6982   1.0924   5.2233   1.3232 1.474862 1.715839 
1 1 1   21   13   60 o   3.6413   0.9422   0.1509   0.0910   0.2027   0.1322   0.1043   0.1253   4.0223   1.3709   3.2603   1.2930 0.7619517 1.884498 
1 1 1   21   13   61 o   2.8010   0.8212   0.0385   0.0784   0.1076   0.1141  -0.0233   0.1079   3.2317   1.2455   2.3704   1.0705 0.8613157 1.642316 
1 1 1   21   13   62 o   3.9384   0.8177   0.1893   0.0705   0.1435   0.1049   0.2270   0.0951   3.5048   1.2191   4.3721   1.0900 -0.8673019 1.635340 
1 1 1   21   13   63 o   3.4402   0.8255   0.1370   0.0681   0.1559   0.0972   0.1189   0.0953   3.6203   1.1754   3.2601   1.1595 0.3602517 1.651065 
1 1 1   21   13   64 o   5.5157   0.5364   0.3269   0.0589   0.3157   0.0868   0.3365   0.0801   5.4054   0.8028   5.6260   0.7118 -0.2205482 1.072883 
1 1 1   21   13   65 o   2.2509   0.6835   0.0070   0.0563  -0.0233   0.0787   0.0387   0.0804   2.0298   0.9157   2.4720   1.0151 -0.4421835 1.367065 
1 1 1   21   13   66 o   3.1910   0.6986   0.1159   0.0489   0.1224   0.0730   0.1105   0.0660   3.2635   1.0129   3.1186   0.9624 0.1449449 1.397143 
1 1 1   21   13   67 o   2.1544   0.6287   0.0073   0.0468   0.0634   0.0690  -0.0403   0.0636   2.5951   0.9773   1.7137   0.7911 0.8814787 1.257368 
1 1 1   21   13   68 o   2.6943   0.5598   0.0647   0.0384   0.1459   0.0569  -0.0034   0.0521   3.6129   0.8073   1.7756   0.7757 1.837278 1.119598 
1 1 1   21   14    0 f   19.053   3.1063   4.1699   1.4550   4.1699   1.4550   4.1699   1.4550   19.053   4.3930   19.053   4.3930 0.000000 0.000000 
1 1 1   21   14    1 o   49.552   1.2567   24.374   1.2396   22.408   1.6578   26.868   1.8668   47.306   1.7522   51.798   1.8020 -4.492249 2.513489 
1 1 1   21   14    2 o  111.770   0.9199  125.103   2.0548  128.106   2.8740  121.961   2.9391  113.145   1.2700  110.394   1.3312 2.750626 1.839851 
1 1 1   21   14    3 o   20.400   2.6731   4.3211   1.0506   4.2368   1.4946   4.4035   1.4771   20.191   3.8396   20.608   3.7200 -0.4161186 5.346125 
1 1 1   21   14    4 o   79.363   0.9738   63.067   1.5448   64.878   2.1743   61.222   2.1953   80.515   1.3502   78.211   1.4034 2.304161 1.947513 
1 1 1   21   14    5 o   85.420   0.9244   73.033   1.5787   73.684   2.2132   72.358   2.2527   85.808   1.2896   85.031   1.3246 0.7771454 1.848716 
1 1 1   21   14    6 o   71.540   0.9458   51.220   1.3532   50.897   1.9126   51.544   1.9148   71.314   1.3410   71.766   1.3341 -0.4521179 1.891557 
1 1 1   21   14    7 o  118.588   0.9314  140.694   2.2019  141.291   3.2514  140.188   2.9927  118.816   1.3682  118.359   1.2642 0.4575577 1.862892 
1 1 1   21   14    8 o   99.219   0.8984   98.569   1.7818  100.966   2.5001   96.095   2.5400  100.447   1.2445   97.991   1.2961 2.456009 1.796811 
1 1 1   21   14    9 o   80.008   0.8986   64.045   1.4376   62.625   2.0165   65.512   2.0502   79.106   1.2745   80.910   1.2670 -1.803268 1.797126 
1 1 1   21   14   10 o  133.083   0.9262  177.318   2.4641  182.697   3.4772  171.893   3.4924  135.113   1.2868  131.053   1.3324 4.059464 1.852336 
1 1 1   21   14   11 f   61.871   0.9750   38.290   1.2058   37.568   1.6732   39.071   1.7393   61.265   1.3656   62.478   1.3919 -1.213112 1.949942 
1 1 1   21   14   12 o   53.519   1.0950   28.702   1.1697   28.265   1.7024   29.093   1.6099   53.131   1.6021   53.908   1.4932 -0.7769699 2.190070 
1 1 1   21   14   13 o  104.953   0.8573  110.253   1.7992  109.090   2.5595  111.388   2.5297  104.405   1.2258  105.501   1.1989 -1.095413 1.714590 
1 1 1   21   14   14 o   80.332   1.0884   64.634   1.7479   63.924   2.5016   65.312   2.4433   79.899   1.5655   80.765   1.5126 -0.8663483 2.176852 
1 1 1   21   14   15 o  109.553   0.8543  120.121   1.8718  119.793   2.6524  120.446   2.6419  109.404   1.2122  109.702   1.2041 -0.2982559 1.708619 
1 1 1   21   14   16 o   61.198   1.0310   37.472   1.2594   37.078   1.7241   37.923   1.8442   60.855   1.4165   61.541   1.4984 -0.6853867 2.061943 
1 1 1   21   14   17 o   77.839   0.9173   60.621   1.4276   61.945   2.0500   59.375   1.9892   78.664   1.3030   77.015   1.2914 1.648880 1.834564 
1 1 1   21   14   18 o   33.704   1.4694   11.385   0.9876   10.227   1.3751   12.618   1.4192   31.931   2.1532   35.476   2.0002 -3.545073 2.938893 
1 1 1   21   14   19 o   50.857   1.1052   25.906   1.1236   24.752   1.5787   27.091   1.5994   49.708   1.5879   52.007   1.5377 -2.298458 2.210464 
1 1 1   21   14   20 o   49.804   1.1491   24.847   1.1445   24.412   1.6056   25.296   1.6319   49.361   1.6263   50.248   1.6239 -0.8867836 2.298239 
1 1 1   21   14   21 o   10.950   2.9555   0.7510   0.9353   1.3509   1.2894   0.0850   1.3587   12.228   4.2722   9.6710   4.0851 2.557224 5.910987 
1 1 1   21   14   22 o   51.396   1.0718   26.481   1.1009   27.010   1.5382   25.925   1.5763   51.925   1.4812   50.866   1.5495 1.058628 2.143532 
1 1 1   21   14   23 o   52.179   1.1198   27.309   1.1667   26.828   1.6904   27.747   1.6123   51.735   1.6337   52.622   1.5320 -0.8862000 2.239583 
1 1 1   21   14   24 o   51.040   0.9809   26.096   1.0012   25.996   1.4038   26.199   1.4282   50.941   1.3779   51.138   1.3964 -0.1969681 1.961789 
1 1 1   21   14   25 o   64.416   0.8619   41.556   1.1103   41.454   1.5620   41.660   1.5786   64.336   1.2139   64.496   1.2238 -0.1593246 1.723748 
1 1 1   21   14   26 o   33.768   1.2706   11.433   0.8574   10.775   1.1947   12.131   1.2312   32.766   1.8231   34.770   1.7704 -2.003845 2.541287 
1 1 1   21   14   27 o   20.117   1.6735   4.0355   0.6686   3.4271   0.9026   4.7753   0.9953   18.448   2.4464   21.787   2.2843 -3.338169 3.347006 
1 1 1   21   14   28 o   23.470   1.4386   5.5306   0.6736   5.0113   0.9362   6.0878   0.9698   22.325   2.0968   24.614   1.9701 -2.289202 2.877114 
1 1 1   21   14   29 o   35.384   0.9372   12.523   0.6619   12.140   0.9030   12.967   0.9731   34.803   1.2974   35.965   1.3528 -1.162041 1.874348 
1 1 1   21   14   30 o   42.539   0.7984   18.168   0.6779   18.964   0.9433   17.318   0.9748   43.507   1.0841   41.571   1.1725 1.936817 1.596876 
1 1 1   21   14   31 o   46.331   0.7493   21.544   0.6925   22.114   0.9528   20.906   1.0081   46.985   1.0140   45.677   1.1035 1.308250 1.498617 
1 1 1   21   14   32 o   22.739   1.2119   5.1214   0.5470   4.4534   0.7257   6.0003   0.8324   21.047   1.7241   24.432   1.7036 -3.384960 2.423763 
1 1 1   21   14   33 o   26.063   1.0603   6.8256   0.5525   6.9144   0.7747   6.7337   0.7882   26.237   1.4764   25.888   1.5223 0.3486710 2.120627 
1 1 1   21   14   34 o   30.389   0.8621   9.2445   0.5220   9.0159   0.7049   9.5223   0.7769   29.977   1.1756   30.800   1.2613 -0.8228073 1.724217 
1 1 1   21   14   35 o   21.939   1.0922   4.9050   0.4731   5.4668   0.6469   4.2588   0.6938   23.320   1.3870   20.557   1.6875 2.762861 2.184337 
1 1 1   21   14   36 o   12.210   1.8468   1.5892   0.4355   1.6922   0.5843   1.4604   0.6533   12.703   2.3878   11.717   2.8180 0.9854021 3.693547 
1 1 1   21   14   37 o   53.423   0.5457   28.611   0.5826   29.027   0.8104   28.167   0.8381   53.827   0.7528   53.019   0.7904 0.8081589 1.091477 
1 1 1   21   14   38 o   31.764   0.6776   10.175   0.4268   10.559   0.5742   9.7009   0.6381   32.446   0.8848   31.083   1.0265 1.363285 1.355188 
1 1 1   21   14   39 o   32.901   0.6161   10.800   0.4029   10.332   0.5360   11.407   0.6109   32.092   0.8351   33.710   0.9061 -1.618282 1.232264 
1 1 1   21   14   40 o   23.375   0.7664   5.4973   0.3563   5.4962   0.4791   5.4986   0.5329   23.380   1.0245   23.369   1.1402 0.1019096E-01 1.532894 
1 1 1   21   14   41 o   33.321   0.5552   11.146   0.3687   11.157   0.5013   11.132   0.5441   33.344   0.7517   33.297   0.8171 0.4745865E-01 1.110308 
1 1 1   21   14   42 o   22.683   0.6787   5.2103   0.3023   5.3527   0.3947   5.0086   0.4699   23.075   0.8554   22.290   1.0541 0.7844391 1.357473 
1 1 1   21   14   43 o   18.166   0.7678   3.3230   0.2737   3.2854   0.3534   3.3795   0.4326   18.054   0.9787   18.278   1.1833 -0.2236538 1.535588 
1 1 1   21   14   44 o   9.0424   1.4169   0.7804   0.2615   0.4010   0.3309   1.4116   0.4268   6.3858   2.1686   11.699   1.8242 -5.313189 2.833818 
1 1 1   21   14   45 o   16.023   0.7210   2.5658   0.2271   2.4343   0.2921   2.7668   0.3611   15.524   0.9409   16.522   1.0928 -0.9974728 1.442031 
1 1 1   21   14   46 o   19.771   0.5655   3.9729   0.2207   4.1617   0.2939   3.7289   0.3342   20.329   0.7230   19.213   0.8698 1.116014 1.131066 
1 1 1   21   14   47 o   22.910   0.4733   5.3204   0.2144   5.5596   0.2864   5.0154   0.3233   23.513   0.6089   22.306   0.7247 1.206383 0.9465651 
1 1 1   21   14   48 o   11.509   0.8032   1.3483   0.1839   1.2912   0.2457   1.4209   0.2773   11.244   1.0926   11.775   1.1776 -0.5312014 1.606428 
1 1 1   21   14   49 o   5.4921   1.3723   0.2829   0.1892   0.1974   0.2517   0.3938   0.2867   4.8905   1.8596   6.0936   2.0186 -1.203110 2.744639 
1 1 1   21   14   50 o   12.704   0.7593   1.6934   0.1883   1.8578   0.2493   1.4751   0.2873   13.483   0.9247   11.925   1.2046 1.557595 1.518610 
1 1 1   21   14   51 o   14.470   0.6994   2.1512   0.2015   2.2337   0.3013   2.0843   0.2712   14.704   1.0244   14.235   0.9525 0.4692669 1.398789 
1 1 1   21   14   52 o   4.7691   1.1918   0.2168   0.1505   0.0797   0.2150   0.3485   0.2106   3.9814   1.6500   5.5569   1.7202 -1.575541 2.383600 
1 1 1   21   14   53 o   5.4303   1.1311   0.3329   0.1355   0.4441   0.1946   0.2282   0.1887   6.2154   1.5652   4.6451   1.6334 1.570291 2.262272 
1 1 1   21   14   54 o   10.330   0.5833   1.1040   0.1200   1.1204   0.1783   1.0904   0.1623   10.385   0.8586   10.274   0.7897 0.1101217 1.166561 
1 1 1   21   14   55 o   3.2599   1.0004   0.0124   0.1214   0.0416   0.1736  -0.0156   0.1700   3.4035   1.4497   3.1163   1.3790 0.2872012 2.000832 
1 1 1   21   14   56 o   4.8827   0.9147   0.2757   0.0899   0.2761   0.1167   0.2752   0.1409   4.9213   1.1960   4.8441   1.3843 0.7715988E-01 1.829411 
1 1 1   21   14   57 o   3.1444   0.9281  -0.0252   0.1139   0.1784   0.1587  -0.2411   0.1634   4.0112   1.4878   2.2776   1.1099 1.733576 1.856228 
1 1 1   21   14   58 o   3.0884   0.9325   0.0306   0.1065   0.1248   0.1507  -0.0635   0.1506   3.5446   1.4139   2.6322   1.2160 0.9124379 1.864936 
1 1 1   21   14   59 o   6.0216   0.8274   0.4257   0.0974   0.3433   0.1321   0.5237   0.1441   5.2687   1.2676   6.7746   1.0637 -1.505826 1.654748 
1 1 1   21   14   60 f   3.6801   0.9443   0.1592   0.0894   0.1479   0.1195   0.1736   0.1346   3.5684   1.2951   3.7919   1.3747 -0.2235177 1.888637 
1 1 1   21   14   61 o   2.7767   0.8289   0.0334   0.0802   0.0897   0.1189  -0.0135   0.1085   3.1279   1.2529   2.4256   1.0855 0.7022316 1.657729 
1 1 1   21   14   62 o   5.0230   0.6622   0.2851   0.0647   0.2670   0.0957   0.3003   0.0877   4.7897   1.0282   5.2563   0.8347 -0.4665704 1.324392 
1 1 1   21   14   63 o   3.9126   0.7596   0.1814   0.0613   0.1719   0.0873   0.1906   0.0861   3.8059   1.0909   4.0192   1.0573 -0.2132370 1.519162 
1 1 1   21   14   64 o   2.8524   0.7387   0.0800   0.0567   0.0456   0.0802   0.1145   0.0802   2.5244   1.0215   3.1805   1.0674 -0.6561167 1.477405 
1 1 1   21   14   65 o   2.0529   0.6377  -0.0038   0.0503  -0.0055   0.0735  -0.0022   0.0689   2.0726   0.9133   2.0332   0.8902 0.3932047E-01 1.275426 
1 1 1   21   14   66 o   4.1653   0.4968   0.1867   0.0404   0.1765   0.0576   0.1966   0.0567   4.0115   0.7454   4.3192   0.6568 -0.3076606 0.9935089 
1 1 1   21   14   67 o   2.2490   0.6102   0.0361   0.0401   0.0699   0.0586   0.0064   0.0549   2.5980   0.9106   1.8999   0.8124 0.6980976 1.220329 
1 1 1   21   15    0 o   76.487   0.9051   58.576   1.9569   58.576   1.9569   58.576   1.9569   76.487   1.2801   76.487   1.2801 0.000000 0.000000 
1 1 1   21   15    1 o   18.322   2.7136   3.4883   0.9824   4.5045   1.3949   2.4880   1.3839   21.167   3.2949   15.477   4.3125 5.689937 5.427118 
1 1 1   21   15    2 o   30.870   1.8862   9.2928   1.1275   8.5596   1.4041   10.623   1.8916   29.215   2.4031   32.526   2.9078 -3.310492 3.772321 
1 1 1   21   15    3 o   68.200   0.9383   46.492   1.2790   48.535   1.8477   44.613   1.7722   69.636   1.3267   66.763   1.3272 2.873024 1.876564 
1 1 1   21   15    4 o   52.035   1.0935   27.107   1.1379   27.521   1.6159   26.700   1.6027   52.429   1.5410   51.640   1.5518 0.7891426 2.186970 
1 1 1   21   15    5 o   44.624   1.2145   19.975   1.0800   22.079   1.5358   17.916   1.5192   46.956   1.6353   42.292   1.7961 4.663448 2.429025 
1 1 1   21   15    6 f   49.851   1.1511   24.862   1.1452   25.230   1.6816   24.544   1.5638   50.193   1.6751   49.510   1.5793 0.6830101 2.302223 
1 1 1   21   15    7 o   77.127   0.8756   59.527   1.3505   58.764   1.8981   60.310   1.9220   76.626   1.2386   77.628   1.2380 -1.001419 1.751166 
1 1 1   21   15    8 f   45.054   1.1688   20.328   1.0530   20.270   1.4751   20.388   1.5036   44.989   1.6394   45.119   1.6663 -0.1296272 2.337583 
1 1 1   21   15    9 o  108.364   0.8793  117.519   1.9055  118.331   2.7159  116.732   2.6743  108.732   1.2489  107.996   1.2381 0.7362137 1.758610 
1 1 1   21   15   10 o   79.846   0.9267   63.826   1.4794   64.168   2.0696   63.468   2.1154   80.066   1.2925   79.626   1.3284 0.4402313 1.853369 
1 1 1   21   15   11 o   20.453   2.4313   4.2852   0.9698   3.8721   1.3684   4.7019   1.3745   19.287   3.6795   21.619   3.1789 -2.331692 4.862517 
1 1 1   21   15   12 o  128.380   0.9851  164.922   2.5076  165.687   3.8079  164.337   3.3320  128.633   1.4801  128.128   1.3003 0.5055695 1.970146 
1 1 1   21   15   13 o   54.907   1.0771   30.196   1.1826   30.416   1.6587   29.969   1.6865   55.111   1.5049   54.703   1.5415 0.4082336 2.154240 
1 1 1   21   15   14 o   21.520   2.3532   4.7898   0.9714   5.7316   1.3671   3.8293   1.3806   23.877   2.8627   19.163   3.7357 4.714512 4.706466 
1 1 1   21   15   15 o   57.979   1.1591   33.810   1.3378   31.945   1.9546   35.453   1.8350   56.463   1.7308   59.495   1.5421 -3.031902 2.318174 
1 1 1   21   15   16 o   58.667   1.1186   34.475   1.2810   34.461   1.6415   34.496   2.0485   58.663   1.3991   58.670   1.7458 -0.7110596E-02 2.237230 
1 1 1   21   15   17 o  117.252   0.9374  137.578   2.1950  136.216   3.0179  139.108   3.1984  116.639   1.2937  117.864   1.3568 -1.224167 1.874705 
1 1 1   21   15   18 o   33.526   1.4652   11.333   0.9734   11.740   1.3057   10.825   1.4607   34.215   1.9081   32.838   2.2241 1.377174 2.930379 
1 1 1   21   15   19 o   33.138   1.4221   11.110   0.9329   11.847   1.2605   10.218   1.3873   34.372   1.8337   31.903   2.1743 2.468540 2.844253 
1 1 1   21   15   20 o   41.787   1.0428   17.470   0.8704   17.026   1.1958   17.971   1.2695   41.224   1.4503   42.350   1.4988 -1.125553 2.085654 
1 1 1   21   15   21 o   54.074   0.8593   29.278   0.9285   29.236   1.2861   29.325   1.3420   54.035   1.1901   54.113   1.2400 -0.7871246E-01 1.718652 
1 1 1   21   15   22 o   22.818   1.6699   5.3341   0.7459   6.3875   1.0353   4.1968   1.0757   25.220   2.0525   20.415   2.6346 4.805143 3.339709 
1 1 1   21   15   23 o   63.864   0.8141   40.842   1.0398   40.616   1.4625   41.073   1.4786   63.686   1.1482   64.043   1.1543 -0.3567886 1.628157 
1 1 1   21   15   24 o   43.158   0.9524   18.633   0.8211   19.937   1.1864   17.434   1.1377   44.606   1.3299   41.710   1.3638 2.895409 1.904854 
1 1 1   21   15   25 o   40.614   0.9660   16.532   0.7846   16.519   1.1066   16.545   1.1128   40.598   1.3628   40.630   1.3694 -0.3150940E-01 1.931984 
1 1 1   21   15   26 o   17.929   2.0756   3.3034   0.7250   2.9712   1.0211   3.6412   1.0295   16.866   3.1444   18.992   2.7104 -2.126295 4.151295 
1 1 1   21   15   27 o   48.731   0.8551   23.794   0.8333   23.471   1.1719   24.124   1.1853   48.396   1.2107   49.065   1.2078 -0.6688843 1.710175 
1 1 1   21   15   28 o   37.057   1.0239   13.768   0.7581   13.989   1.1007   13.569   1.0456   37.337   1.4741   36.776   1.4216 0.5605125 2.047839 
1 1 1   21   15   29 o   53.241   0.7407   28.394   0.7876   28.502   1.1461   28.296   1.0841   53.335   1.0744   53.147   1.0199 0.1881409 1.481393 
1 1 1   21   15   30 o   50.777   0.6864   25.840   0.6965   26.166   0.9691   25.491   1.0017   51.111   0.9481   50.443   0.9929 0.6680679 1.372867 
1 1 1   21   15   31 o   10.888   2.2663   1.1798   0.5375   0.8008   0.7199   1.6574   0.8080   9.2704   3.1965   12.506   3.2135 -3.235263 4.532569 
1 1 1   21   15   32 o   65.009   0.6329   42.301   0.8153   42.042   1.0808   42.643   1.2420   64.787   0.8341   65.231   0.9520 -0.4447403 1.265713 
1 1 1   21   15   33 o   50.248   0.6308   25.316   0.6330   25.554   0.8737   25.053   0.9183   50.500   0.8650   49.997   0.9184 0.5032959 1.261621 
1 1 1   21   15   34 o   27.295   0.8810   7.4390   0.4794   6.9122   0.6472   8.0793   0.7136   26.232   1.2336   28.358   1.2582 -2.125734 1.762050 
1 1 1   21   15   35 o   40.881   0.6150   16.735   0.5010   16.545   0.6783   16.962   0.7433   40.630   0.8347   41.132   0.9035 -0.5018768 1.230030 
1 1 1   21   15   36 o   18.236   1.1135   3.3614   0.4027   3.3983   0.5377   3.3142   0.6078   18.361   1.4642   18.111   1.6779 0.2508411 2.226937 
1 1 1   21   15   37 o   6.4557   1.8275   0.0294   0.3764  -0.3217   0.4816   0.5808   0.6036   4.8278   2.2076   8.0836   2.9130 -3.255808 3.654985 
1 1 1   21   15   38 o   38.543   0.5587   14.898   0.4292   14.852   0.5831   14.954   0.6341   38.482   0.7576   38.604   0.8213 -0.1222687 1.117343 
1 1 1   21   15   39 o   26.850   0.7954   7.2206   0.4158   7.4392   0.6741   7.0865   0.5282   27.155   1.2413   26.545   0.9949 0.6097488 1.590750 
1 1 1   21   15   40 o   13.853   1.1385   2.0019   0.3071   2.2836   0.4111   1.6465   0.4618   15.016   1.3690   12.689   1.8195 2.326648 2.276991 
1 1 1   21   15   41 o   34.392   0.5042   11.882   0.3453   11.953   0.4674   11.797   0.5122   34.511   0.6772   34.272   0.7472 0.2386856 1.008425 
1 1 1   21   15   42 f   16.615   0.9317   2.8767   0.2836   2.9998   0.3431   2.6114   0.5038   17.245   0.9947   15.986   1.5757 1.259009 1.863383 
1 1 1   21   15   43 o   9.8067   1.2749   1.0025   0.2379   0.9027   0.3081   1.1498   0.3744   9.2207   1.7343   10.393   1.8691 -1.172037 2.549777 
1 1 1   21   15   44 o   17.105   0.6985   3.0010   0.2289   3.1089   0.2883   2.8171   0.3765   17.559   0.8208   16.652   1.1304 0.9063721 1.397007 
1 1 1   21   15   45 o   17.654   0.6153   3.2229   0.2097   3.4819   0.2707   2.8339   0.3317   18.590   0.7280   16.718   0.9921 1.872082 1.230544 
1 1 1   21   15   46 o   29.922   0.3929   9.0354   0.2326   9.2726   0.3096   8.7279   0.3525   30.387   0.5094   29.458   0.5983 0.9294395 0.7857758 
1 1 1   21   15   47 o   5.9755   1.3377   0.3810   0.1777   0.3939   0.2298   0.3619   0.2800   6.0343   1.7826   5.9168   1.9950 0.1174693 2.675373 
1 1 1   21   15   48 o   6.9411   1.2238   0.5058   0.1705   0.3547   0.2208   0.7294   0.2685   5.7300   1.7585   8.1521   1.7025 -2.422096 2.447614 
1 1 1   21   15   49 o   13.292   0.6080   1.8221   0.1583   1.9109   0.2072   1.6978   0.2453   13.715   0.7554   12.869   0.9529 0.8462648 1.215978 
1 1 1   21   15   50 o   6.2616   1.2195   0.4452   0.1571   0.4522   0.2105   0.4365   0.2360   6.3305   1.6469   6.1926   1.7991 0.1379290 2.439025 
1 1 1   21   15   51 o   7.0081   1.0555   0.5527   0.1463   0.6793   0.2032   0.4163   0.2109   7.9937   1.2712   6.0225   1.6852 1.971126 2.110912 
1 1 1   21   15   52 o   14.802   0.5436   2.2525   0.1604   2.2405   0.2363   2.2628   0.2184   14.749   0.8012   14.856   0.7351 -0.1074724 1.087270 
1 1 1   21   15   53 o   8.1569   0.7106   0.7024   0.1159   0.6807   0.1648   0.7237   0.1630   8.0226   1.0268   8.2912   0.9827 -0.2685604 1.421257 
1 1 1   21   15   54 o   11.903   0.4339   1.4472   0.1028   1.4804   0.1536   1.4202   0.1384   12.015   0.6390   11.791   0.5870 0.2238779 0.8677062 
1 1 1   21   15   55 o   3.2471   0.9434   0.0659   0.0988   0.0375   0.1452   0.0904   0.1349   3.1273   1.3290   3.3669   1.3394 -0.2395995 1.886833 
1 1 1   21   15   56 o   7.1298   0.6947   0.5538   0.0980   0.5482   0.1489   0.5581   0.1302   7.0532   1.0558   7.2063   0.9031 -0.1530881 1.389383 
1 1 1   21   15   57 o   4.3782   1.0006   0.2397   0.1008   0.1946   0.1382   0.2910   0.1474   3.9911   1.3983   4.7654   1.4317 -0.7742760 2.001242 
1 1 1   21   15   58 o   4.8846   0.9939   0.3044   0.1048   0.2230   0.1427   0.3999   0.1546   4.1757   1.4240   5.5934   1.3870 -1.417752 1.987831 
1 1 1   21   15   59 o   3.1011   0.9022   0.0778   0.0904   0.0952   0.1251   0.0588   0.1309   3.1975   1.2834   3.0046   1.2684 0.1929195 1.804417 
1 1 1   21   15   60 o   3.1243   0.8696   0.0880   0.0810   0.0469   0.1115   0.1339   0.1179   2.7961   1.1751   3.4525   1.2822 -0.6564276 1.739207 
1 1 1   21   15   61 o   6.9928   0.4687   0.5052   0.0647   0.4091   0.0854   0.6343   0.0991   6.2154   0.6873   7.7701   0.6374 -1.554763 0.9373218 
1 1 1   21   15   62 o   4.5093   0.6638   0.2319   0.0580   0.2629   0.0830   0.2025   0.0810   4.8358   0.8921   4.1828   0.9833 0.6529517 1.327639 
1 1 1   21   15   63 o   2.4490   0.7132   0.0361   0.0566   0.0241   0.0806   0.0476   0.0795   2.3626   0.9965   2.5354   1.0206 -0.1728046 1.426382 
1 1 1   21   15   64 o   4.7985   0.4851   0.2454   0.0448   0.1955   0.0614   0.3024   0.0656   4.2215   0.7546   5.3756   0.6098 -1.154087 0.9701831 
1 1 1   21   15   65 o   2.2505   0.6523   0.0237   0.0491  -0.0200   0.0740   0.0581   0.0657   1.9856   0.8923   2.5154   0.9518 -0.5297585 1.304656 
1 1 1   21   15   66 o   1.8724   0.5841  -0.0104   0.0431  -0.0274   0.0604   0.0075   0.0617   1.7383   0.7907   2.0065   0.8598 -0.2681705 1.168120 
1 1 1   21   16    0 o   14.090   3.6696   2.6690   1.3487   2.6690   1.3487   2.6690   1.3487   14.090   5.1896   14.090   5.1896 0.000000 0.000000 
1 1 1   21   16    1 o   94.631   0.9112   89.506   1.7184   88.120   2.3256   91.173   2.5503   93.829   1.2393   95.433   1.3362 -1.604370 1.822427 
1 1 1   21   16    2 o   38.580   1.3058   14.914   1.0075   15.231   1.4307   14.602   1.4189   38.987   1.8348   38.172   1.8586 0.8146744 2.611656 
1 1 1   21   16    3 f  135.466   0.9241  183.513   2.5023  178.348   3.4657  189.137   3.6166  133.478   1.2982  137.454   1.3155 -3.976273 1.848272 
1 1 1   21   16    4 o   83.041   0.8683   69.008   1.4418   69.881   2.0597   68.168   2.0190   83.556   1.2325   82.526   1.2233 1.029877 1.736526 
1 1 1   21   16    5 o   99.095   0.9292   97.902   1.8197  100.858   2.8162   95.783   2.3842  100.366   1.4029   97.823   1.2186 2.543060 1.858301 
1 1 1   21   16    6 o   42.346   1.2231   17.996   1.0341   16.975   1.4740   18.985   1.4511   41.159   1.7907   43.534   1.6667 -2.375156 2.446276 
1 1 1   21   16    7 o   28.306   1.7080   8.0450   0.9660   7.6135   1.3613   8.4827   1.3711   27.539   2.4715   29.073   2.3580 -1.534536 3.415935 
1 1 1   21   16    8 o   75.923   0.9558   57.679   1.4508   56.359   2.0218   59.080   2.0831   75.028   1.3474   76.817   1.3559 -1.788834 1.911517 
1 1 1   21   16    9 o   39.766   1.3766   15.645   1.0876   13.767   1.4464   18.088   1.6498   37.057   1.9516   42.476   1.9421 -5.419529 2.753276 
1 1 1   21   16   10 o   45.171   1.2966   20.378   1.1628   19.874   1.5449   21.036   1.7660   44.535   1.7345   45.806   1.9277 -1.271542 2.593186 
1 1 1   21   16   11 o   88.882   0.9551   79.109   1.6950   79.217   2.3313   78.987   2.4686   88.950   1.3105   88.814   1.3898 0.1359711 1.910176 
1 1 1   21   16   12 o   29.879   1.7881   9.0047   1.0642   9.5532   1.4717   8.4036   1.5407   30.844   2.3857   28.914   2.6642 1.930134 3.576264 
1 1 1   21   16   13 o   46.047   1.1764   21.253   1.0756   21.297   1.4388   21.198   1.6196   46.106   1.5603   45.987   1.7609 0.1192169 2.352729 
1 1 1   21   16   14 o   82.327   0.9074   67.845   1.4899   67.590   2.0313   68.141   2.1920   82.164   1.2361   82.490   1.3286 -0.3263321 1.814739 
1 1 1   21   16   15 o   35.752   1.3204   12.954   0.9340   14.568   1.2907   11.180   1.3532   38.124   1.6928   33.380   2.0269 4.743713 2.640831 
1 1 1   21   16   16 o   25.688   1.8004   6.5930   0.9088   6.4147   1.1731   6.8605   1.4372   25.268   2.3213   26.107   2.7526 -0.8385448 3.600741 
1 1 1   21   16   17 o   80.510   0.8174   64.896   1.3107   64.877   1.7753   64.919   1.9434   80.502   1.1026   80.519   1.2068 -0.1695251E-01 1.634707 
1 1 1   21   16   18 o   38.834   1.0615   15.111   0.8238   15.056   1.1411   15.171   1.1905   38.761   1.4719   38.906   1.5299 -0.1449814 2.123019 
1 1 1   21   16   19 f   47.044   0.8992   22.163   0.8455   22.035   1.1738   22.302   1.2189   46.903   1.2513   47.184   1.2917 -0.2811279 1.798374 
1 1 1   21   16   20 f   31.803   1.1755   10.153   0.7445   10.241   1.0103   10.048   1.1015   31.958   1.5806   31.647   1.7402 0.3114166 2.350936 
1 1 1   21   16   21 o   37.454   1.0025   14.052   0.7492   13.949   1.0236   14.171   1.0997   37.309   1.3717   37.599   1.4624 -0.2901115 2.005046 
1 1 1   21   16   22 o   47.766   0.8412   22.755   0.8018   21.229   1.0922   24.539   1.1809   46.037   1.1862   49.495   1.1930 -3.458004 1.682342 
1 1 1   21   16   23 o  117.390   0.7513  137.966   1.7633  136.722   2.4578  139.286   2.5311  116.846   1.0517  117.934   1.0731 -1.087097 1.502571 
1 1 1   21   16   24 o   39.129   0.9038   15.283   0.7055   14.514   0.9569   16.199   1.0442   38.056   1.2572   40.201   1.2987 -2.145046 1.807512 
1 1 1   21   16   25 o   46.627   0.7820   21.753   0.7275   21.391   0.9917   22.175   1.0705   46.210   1.0730   47.044   1.1378 -0.8341675 1.563958 
1 1 1   21   16   26 o   49.219   0.7822   24.271   0.7700   23.808   1.0822   24.745   1.0957   48.744   1.1101   49.695   1.1024 -0.9506454 1.564490 
1 1 1   21   16   27 o   69.078   0.6815   47.795   0.9415   47.805   1.3337   47.784   1.3292   69.085   0.9652   69.070   0.9622 0.1516724E-01 1.362901 
1 1 1   21   16   28 o   28.596   1.0735   8.1920   0.6119   7.2910   0.8442   9.1891   0.8881   26.940   1.5669   30.252   1.4678 -3.312475 2.146985 
1 1 1   21   16   29 o   69.054   0.6762   47.773   0.9339   48.349   1.3282   47.210   1.3134   69.466   0.9560   68.643   0.9567 0.8233109 1.352460 
1 1 1   21   16   30 o   57.284   0.7172   32.896   0.8217   32.874   1.1547   32.919   1.1694   57.265   1.0082   57.303   1.0204 -0.3773499E-01 1.434489 
1 1 1   21   16   31 o   22.344   1.3179   4.9974   0.5862   4.4290   0.7911   5.6897   0.8731   20.944   1.8886   23.744   1.8385 -2.800350 2.635710 
1 1 1   21   16   32 o   48.173   0.6676   23.291   0.6421   22.814   0.9301   23.725   0.8875   47.697   0.9751   48.649   0.9121 -0.9516792 1.335164 
1 1 1   21   16   33 o   35.212   0.7025   12.396   0.4927   12.004   0.6633   12.879   0.7361   34.597   0.9586   35.828   1.0272 -1.230698 1.405007 
1 1 1   21   16   34 o   40.089   0.6365   16.119   0.5103   16.100   0.7236   16.138   0.7197   40.066   0.9031   40.113   0.8971 -0.4700470E-01 1.272912 
1 1 1   21   16   35 o   13.782   1.3879   1.9246   0.3810   1.8572   0.5128   2.0078   0.5693   13.521   1.8962   14.043   2.0271 -0.5217838 2.775781 
1 1 1   21   16   36 o   28.814   0.6925   8.4016   0.3959   8.9875   0.5399   7.7201   0.5823   29.919   0.9024   27.709   1.0507 2.209591 1.385000 
1 1 1   21   16   37 o   24.793   0.7184   6.1712   0.3515   6.1148   0.4601   6.2502   0.5447   24.668   0.9325   24.918   1.0929 -0.2490864 1.436713 
1 1 1   21   16   38 o   22.890   0.8615   5.2535   0.3858   5.4657   0.6185   5.1183   0.4936   23.245   1.3303   22.536   1.0951 0.7092705 1.723055 
1 1 1   21   16   39 o   33.382   0.5297   11.230   0.3523   11.826   0.4865   10.573   0.5109   34.324   0.7086   32.440   0.7875 1.884151 1.059396 
1 1 1   21   16   40 o   16.096   0.8655   2.6222   0.2746   2.6163   0.3590   2.6307   0.4262   16.090   1.1155   16.101   1.3236 -0.1006889E-01 1.731016 
1 1 1   21   16   41 o   10.384   1.3702   1.0516   0.2692   0.8480   0.3291   1.4626   0.4677   8.8934   1.9055   11.874   1.9694 -2.980885 2.740321 
1 1 1   21   16   42 o   16.664   0.7386   2.8193   0.2436   2.8664   0.3235   2.7576   0.3701   16.841   0.9604   16.487   1.1224 0.3543224 1.477184 
1 1 1   21   16   43 o   10.101   1.0912   1.0496   0.2165   1.0352   0.2803   1.0710   0.3409   10.044   1.3953   10.159   1.6781 -0.1148157 2.182391 
1 1 1   21   16   44 o   11.504   0.9304   1.3928   0.2061   1.5177   0.2662   1.2057   0.3257   12.211   1.0899   10.798   1.5081 1.413356 1.860710 
1 1 1   21   16   45 o   9.7034   1.1269   1.0180   0.2028   1.0754   0.2562   0.9214   0.3320   10.231   1.2522   9.1762   1.8740 1.054478 2.253894 
1 1 1   21   16   46 o   11.640   0.7861   1.4013   0.1763   1.4399   0.2232   1.3374   0.2872   11.895   0.9383   11.385   1.2615 0.5103970 1.572176 
1 1 1   21   16   47 o   4.4979   1.2449   0.1407   0.1682   0.2300   0.2174   0.0075   0.2655   4.8943   1.7499   4.1015   1.7711 0.7928147 2.489756 
1 1 1   21   16   48 o   5.4983   1.2549   0.3192   0.1551   0.2668   0.2002   0.3977   0.2452   5.0332   1.6869   5.9634   1.8583 -0.9302077 2.509760 
1 1 1   21   16   49 o   8.7580   0.8290   0.8062   0.1425   0.8180   0.1856   0.7893   0.2224   8.8771   1.0451   8.6390   1.2872 0.2380447 1.658031 
1 1 1   21   16   50 f   4.0464   1.1261   0.1240   0.1323   0.0972   0.1727   0.1621   0.2057   3.7690   1.5099   4.3238   1.6710 -0.5548050 2.252131 
1 1 1   21   16   51 o   12.738   0.4511   1.6674   0.1127   1.7249   0.1473   1.5862   0.1750   13.032   0.5650   12.444   0.7033 0.5876703 0.9021393 
1 1 1   21   16   52 f   7.5518   0.7777   0.6109   0.1167   0.6236   0.1579   0.5955   0.1733   7.6688   1.0297   7.4348   1.1657 0.2339973 1.555336 
1 1 1   21   16   53 o   5.9367   1.0657   0.4048   0.1235   0.3606   0.1552   0.4811   0.2040   5.5622   1.3958   6.3112   1.6108 -0.7489843 2.131455 
1 1 1   21   16   54 o   9.2878   0.6390   0.9721   0.1100   0.7117   0.1756   1.1404   0.1412   8.0776   1.0869   10.498   0.6723 -2.420571 1.278013 
1 1 1   21   16   55 o   9.6542   0.4266   0.9700   0.0814   0.7973   0.1144   1.1467   0.1158   8.7513   0.6537   10.557   0.5483 -1.805752 0.8532159 
1 1 1   21   16   56 o   6.2805   0.7513   0.4587   0.0899   0.4034   0.1361   0.5015   0.1198   5.7893   1.2144   6.7716   0.8849 -0.9822645 1.502566 
1 1 1   21   16   57 f   3.3505   0.8453   0.1212   0.0780   0.0314   0.1190   0.1887   0.1033   2.7621   1.1893   3.9390   1.2015 -1.176902 1.690547 
1 1 1   21   16   58 o   6.9486   0.5252   0.5187   0.0724   0.4872   0.1069   0.5454   0.0985   6.7198   0.7955   7.1774   0.6860 -0.4576316 1.050431 
1 1 1   21   16   59 o   2.2118   0.7125  -0.0351   0.0697  -0.0269   0.0983  -0.0434   0.0989   2.2480   1.0181   2.1757   0.9971 0.7229900E-01 1.425081 
1 1 1   21   16   60 o   3.0990   0.8255   0.0995   0.0698   0.1075   0.0941   0.0896   0.1040   3.1529   1.1487   3.0451   1.1858 0.1078360 1.650933 
1 1 1   21   16   61 o   3.4186   0.7463   0.1197   0.0631   0.0318   0.0852   0.2262   0.0939   2.4660   1.0314   4.3712   1.0790 -1.905200 1.492697 
1 1 1   21   16   62 o   2.3307   0.7080   0.0050   0.0612  -0.0360   0.0852   0.0486   0.0879   2.0456   0.9329   2.6159   1.0653 -0.5703702 1.416014 
1 1 1   21   16   63 o   2.8729   0.7440   0.0840   0.0556   0.0755   0.0741   0.0950   0.0840   2.7509   1.0173   2.9949   1.0858 -0.2439761 1.487906 
1 1 1   21   16   64 o   2.1076   0.6377   0.0032   0.0495  -0.0318   0.0706   0.0370   0.0693   1.8683   0.8512   2.3470   0.9498 -0.4786761 1.275403 
1 1 1   21   16   65 o   2.6130   0.6215   0.0632   0.0430   0.0067   0.0610   0.1192   0.0607   1.9898   0.8537   3.2362   0.9033 -1.246388 1.242934 
1 1 1   21   17    0 o   40.924   1.3224   16.874   1.5238   16.874   1.5238   16.874   1.5238   40.924   1.8701   40.924   1.8701 0.000000 0.000000 
1 1 1   21   17    1 o   48.834   1.0845   23.858   1.0585   24.759   1.5311   23.033   1.4650   49.716   1.5399   47.952   1.5275 1.763691 2.169017 
1 1 1   21   17    2 o   51.379   1.0883   26.426   1.1179   27.064   1.6091   25.830   1.5542   51.978   1.5479   50.780   1.5303 1.197762 2.176665 
1 1 1   21   17    3 o   32.393   1.7148   10.505   1.0887   10.371   1.4018   10.708   1.7282   32.148   2.1803   32.639   2.6474 -0.4915352 3.429606 
1 1 1   21   17    4 f   79.381   0.9704   63.350   1.5314   60.526   2.2641   65.732   2.0792   77.737   1.4563   81.026   1.2830 -3.288834 1.940858 
1 1 1   21   17    5 o  118.002   1.0119  139.235   2.3691  137.725   3.1492  141.204   3.5959  117.276   1.3426  118.727   1.5143 -1.450211 2.023830 
1 1 1   21   17    6 o   67.882   1.0862   46.186   1.4653   46.367   1.9663   45.960   2.1973   68.038   1.4450   67.725   1.6222 0.3130875 2.172459 
1 1 1   21   17    7 o   47.633   1.3084   22.911   1.2330   24.028   1.6521   21.506   1.8524   48.964   1.6871   46.302   2.0003 2.662502 2.616766 
1 1 1   21   17    8 o  107.647   1.0833  116.008   2.2829  115.664   2.9396  116.532   3.6237  107.466   1.3677  107.828   1.6803 -0.3614960 2.166569 
1 1 1   21   17    9 o   47.726   1.3657   23.201   1.2780   25.083   1.6938   20.715   1.9474   50.024   1.6930   45.428   2.1434 4.595730 2.731398 
1 1 1   21   17   10 o   82.802   0.9092   68.743   1.5009   69.833   2.0522   67.490   2.2007   83.513   1.2287   82.090   1.3404 1.422920 1.818347 
1 1 1   21   17   11 o   21.754   1.9415   4.7471   0.8403   4.6113   1.1253   4.9183   1.2634   21.409   2.6280   22.099   2.8586 -0.6891594 3.883089 
1 1 1   21   17   12 o   44.794   1.0889   20.177   0.9721   21.731   1.3589   18.549   1.3912   46.571   1.4589   43.017   1.6170 3.553940 2.177891 
1 1 1   21   17   13 f   21.250   1.9009   4.5492   0.8068   4.6118   1.1175   4.4811   1.1661   21.406   2.6102   21.093   2.7642 0.3138409 3.801837 
1 1 1   21   17   14 o  100.442   0.7869  100.942   1.5796   99.386   2.1849  102.645   2.2863   99.633   1.0965  101.251   1.1290 -1.617134 1.573823 
1 1 1   21   17   15 o   41.458   1.0364   17.201   0.8575   16.866   1.1701   17.589   1.2602   41.025   1.4261   41.891   1.5042 -0.8654213 2.072773 
1 1 1   21   17   16 f   76.834   0.7987   59.164   1.2232   59.722   1.6663   58.513   1.8011   77.232   1.0788   76.436   1.1782 0.7951355 1.597463 
1 1 1   21   17   17 o   58.762   0.8210   34.593   0.9644   34.971   1.3474   34.196   1.3809   59.093   1.1400   58.432   1.1817 0.6618385 1.641956 
1 1 1   21   17   18 o   36.230   1.0734   13.191   0.7743   13.517   1.0545   12.811   1.1407   36.721   1.4359   35.739   1.5959 0.9817200 2.146776 
1 1 1   21   17   19 o   18.564   1.9973   3.6080   0.7049   4.3112   0.9715   2.8262   1.0244   20.694   2.3473   16.433   3.2321 4.261517 3.994559 
1 1 1   21   17   20 o   40.587   0.9557   16.623   0.7704   17.980   1.0604   15.105   1.1213   42.360   1.2516   38.813   1.4446 3.547184 1.911349 
1 1 1   21   17   21 o   36.507   1.0188   13.434   0.7398   14.284   1.0169   12.478   1.0783   37.747   1.3470   35.267   1.5288 2.479729 2.037553 
1 1 1   21   17   22 o   42.960   0.8776   18.496   0.7512   18.466   1.0183   18.532   1.1126   42.926   1.1861   42.994   1.2938 -0.6772232E-01 1.755253 
1 1 1   21   17   23 o   33.632   0.9797   11.334   0.6585   11.021   0.9109   11.677   0.9531   33.147   1.3740   34.117   1.3968 -0.9700508 1.959341 
1 1 1   21   17   24 o   54.025   0.7442   29.241   0.8019   29.222   1.0945   29.263   1.1783   54.009   1.0133   54.040   1.0902 -0.3065109E-01 1.488349 
1 1 1   21   17   25 o   64.576   0.7139   41.779   0.9180   41.764   1.3629   41.792   1.2420   64.559   1.0555   64.592   0.9614 -0.3265381E-01 1.427733 
1 1 1   21   17   26 o   66.286   0.6470   44.008   0.8577   43.477   1.2070   44.549   1.2190   65.882   0.9161   66.689   0.9139 -0.8074265 1.294001 
1 1 1   21   17   27 o   23.788   1.1977   5.6943   0.5697   5.7572   0.8135   5.6338   0.7982   23.916   1.7008   23.659   1.6868 0.2563934 2.395431 
1 1 1   21   17   28 o   44.920   0.7044   20.212   0.6325   19.665   0.8778   20.802   0.9123   44.289   0.9909   45.551   1.0014 -1.261921 1.408826 
1 1 1   21   17   29 o   23.419   1.1464   5.5282   0.5364   5.6051   0.7442   5.4451   0.7737   23.593   1.5773   23.244   1.6642 0.3482361 2.292856 
1 1 1   21   17   30 o   63.818   0.6161   40.825   0.7862   40.428   1.1168   41.215   1.1071   63.510   0.8793   64.127   0.8632 -0.6172256 1.232156 
1 1 1   21   17   31 o   24.681   1.0008   6.1353   0.4935   6.4698   0.6981   5.8013   0.6976   25.358   1.3765   24.004   1.4531 1.354191 2.001591 
1 1 1   21   17   32 o   29.991   0.8818   9.0462   0.5288   9.0881   0.7565   9.0062   0.7395   30.057   1.2585   29.925   1.2355 0.1325932 1.763612 
1 1 1   21   17   33 o   26.645   0.9332   7.1532   0.4971   7.1973   0.7134   7.1116   0.6931   26.722   1.3349   26.567   1.3044 0.1549110 1.866364 
1 1 1   21   17   34 o   19.757   1.1431   3.9549   0.4512   3.7282   0.6348   4.1864   0.6415   19.178   1.6550   20.335   1.5774 -1.156807 2.286280 
1 1 1   21   17   35 o   7.4742   1.8885   0.5066   0.3580   0.5215   0.4996   0.4908   0.5133   7.5130   2.6559   7.4355   2.6856 0.7750511E-01 3.777053 
1 1 1   21   17   36 o   35.715   0.5581   12.808   0.3980   12.827   0.5472   12.787   0.5798   35.747   0.7653   35.683   0.8125 0.6441498E-01 1.116179 
1 1 1   21   17   37 o   36.879   0.5220   13.645   0.3844   13.494   0.5274   13.817   0.5613   36.665   0.7192   37.092   0.7567 -0.4277611 1.043933 
1 1 1   21   17   38 o   8.1686   1.7339   0.7099   0.2997   0.7217   0.3776   0.6899   0.4928   8.1912   2.2409   8.1459   2.6464 0.4532719E-01 3.467750 
1 1 1   21   17   39 o   36.951   0.4815   13.777   0.3527   14.267   0.4740   13.170   0.5281   37.703   0.6286   36.200   0.7295 1.502041 0.9629151 
1 1 1   21   17   40 o   9.6707   1.3813   1.0697   0.2553   1.3533   0.3325   0.6625   0.3985   11.503   1.4455   7.8386   2.3542 3.664147 2.762579 
1 1 1   21   17   41 o   19.481   0.6438   3.8253   0.2444   3.7892   0.3117   3.8828   0.3938   19.385   0.8039   19.577   1.0058 -0.1922321 1.287581 
1 1 1   21   17   42 o   20.969   0.5969   4.4140   0.2440   4.3194   0.3105   4.5667   0.3945   20.700   0.7500   21.239   0.9288 -0.5388470 1.193789 
1 1 1   21   17   43 o   6.1720   1.4206   0.3150   0.2129   0.0930   0.2702   0.6781   0.3456   4.5341   1.8608   7.8100   2.1469 -3.275946 2.841117 
1 1 1   21   17   44 o   14.577   0.7199   2.1522   0.2040   2.1066   0.2584   2.2277   0.3322   14.405   0.8969   14.749   1.1263 -0.3445063 1.439765 
1 1 1   21   17   45 o   25.019   0.4270   6.3622   0.1957   6.4444   0.2347   6.1746   0.3546   25.327   0.4634   24.711   0.7175 0.6158962 0.8540986 
1 1 1   21   17   46 o   6.5409   1.1771   0.5038   0.1690   0.6741   0.2140   0.2214   0.2755   8.0190   1.3344   5.0628   1.9395 2.956205 2.354197 
1 1 1   21   17   47 o   8.0913   1.0835   0.7327   0.1594   0.7658   0.1942   0.6646   0.2787   8.5757   1.1325   7.6069   1.8475 0.9688168 2.166953 
1 1 1   21   17   48 o   9.7147   0.7414   0.9691   0.1410   0.9190   0.1799   1.0490   0.2271   9.4264   0.9541   10.003   1.1350 -0.5765696 1.482746 
1 1 1   21   17   49 o   11.117   0.6130   1.2934   0.1318   1.3481   0.1688   1.2079   0.2111   11.472   0.7358   10.761   0.9807 0.7112646 1.226021 
1 1 1   21   17   50 o   4.1404   1.0984   0.1487   0.1245   0.0792   0.1635   0.2446   0.1920   3.5607   1.4520   4.7201   1.6484 -1.159410 2.196735 
1 1 1   21   17   51 o   9.3545   0.6504   0.9191   0.1210   0.9170   0.1630   0.9216   0.1807   9.3667   0.8699   9.3424   0.9671 0.2429867E-01 1.300768 
1 1 1   21   17   52 o   6.6590   0.8734   0.4956   0.1128   0.3795   0.1552   0.6253   0.1641   5.7046   1.3746   7.6133   1.0778 -1.908771 1.746781 
1 1 1   21   17   53 o   8.1417   0.6579   0.7163   0.1040   0.7407   0.1340   0.6793   0.1651   8.3890   0.7988   7.8943   1.0455 0.4947519 1.315717 
1 1 1   21   17   54 o   4.8276   0.8952   0.2847   0.0880   0.3159   0.1172   0.2445   0.1332   5.1947   1.1582   4.4604   1.3653 0.7343001 1.790426 
1 1 1   21   17   55 f   3.1628   0.8933   0.0726   0.0921  -0.0257   0.1312   0.1679   0.1292   2.5837   1.1728   3.7419   1.3478 -1.158245 1.786576 
1 1 1   21   17   56 o   4.0070   0.9054   0.1972   0.0818   0.2194   0.1204   0.1783   0.1115   4.1874   1.3017   3.8266   1.2587 0.3608868 1.810727 
1 1 1   21   17   57 o   2.5543   0.7715   0.0102   0.0742  -0.0721   0.1108   0.0769   0.0998   2.1855   1.0224   2.9232   1.1556 -0.7376819 1.542988 
1 1 1   21   17   58 o   2.3975   0.7558  -0.0107   0.0737  -0.0154   0.1031  -0.0058   0.1055   2.3594   1.0567   2.4357   1.0809 -0.7632041E-01 1.511638 
1 1 1   21   17   59 o   2.0459   0.6435  -0.0050   0.0493   0.0122   0.0570  -0.0559   0.0982   1.9813   0.8370   2.1104   0.9777 -0.1291596 1.287016 
1 1 1   21   17   60 o   3.6378   0.7753   0.1563   0.0610   0.1523   0.0847   0.1606   0.0880   3.5951   1.0864   3.6804   1.1065 -0.8531070E-01 1.550689 
1 1 1   21   17   61 o   5.2253   0.5101   0.2905   0.0532   0.2855   0.0733   0.2960   0.0775   5.1845   0.7067   5.2661   0.7359 -0.8157873E-01 1.020249 
1 1 1   21   17   62 o   2.2050   0.6910  -0.0168   0.0608  -0.0495   0.0810   0.0255   0.0921   1.9214   0.8893   2.4885   1.0579 -0.5670888 1.382026 
1 1 1   21   17   63 o   3.6972   0.6890   0.1606   0.0516   0.1747   0.0671   0.1403   0.0807   3.9297   0.8763   3.4648   1.0635 0.4648666 1.378007 
1 1 1   21   17   64 o   2.5863   0.6572   0.0578   0.0500   0.1134   0.0641  -0.0286   0.0799   3.1570   0.9437   2.0157   0.9150 1.141292 1.314496 
1 1 1   21   18    0 o   26.310   2.0356   7.1930   1.4831   7.1930   1.4831   7.1930   1.4831   26.310   2.8788   26.310   2.8788 0.000000 0.000000 
1 1 1   21   18    1 o   64.579   0.8970   41.790   1.1573   42.371   1.6059   41.164   1.6692   65.048   1.2344   64.109   1.3018 0.9382553 1.794037 
1 1 1   21   18    2 o   16.671   2.7660   2.9350   0.9060   3.0262   1.2456   2.8325   1.3201   16.957   3.7716   16.385   4.0469 0.5711346 5.531917 
1 1 1   21   18    3 o   92.665   0.9564   86.028   1.7654   86.195   2.3928   85.829   2.6153   92.770   1.2896   92.559   1.4128 0.2116623 1.912892 
1 1 1   21   18    4 o   36.143   1.5559   13.384   1.0854   14.256   1.3926   12.034   1.7325   37.697   1.8472   34.589   2.5044 3.107632 3.111894 
1 1 1   21   18    5 o  141.607   1.0653  201.040   3.0143  203.187   4.1892  198.736   4.3407  142.398   1.4709  140.816   1.5413 1.582260 2.130539 
1 1 1   21   18    6 o   19.019   2.3881   3.8049   0.8708   4.4743   1.1903   3.0339   1.2774   21.072   2.8244   16.967   3.8515 4.105230 4.776149 
1 1 1   21   18    7 o   65.025   0.9472   42.396   1.2074   42.556   1.5615   42.159   1.9041   65.189   1.1976   64.861   1.4678 0.3284225 1.894418 
1 1 1   21   18    8 o   40.137   1.1641   16.148   0.9336   15.208   1.3069   17.127   1.3342   38.942   1.6779   41.331   1.6141 -2.388424 2.328243 
1 1 1   21   18    9 o   53.939   0.9354   28.988   1.0053   27.381   1.3530   30.968   1.5022   52.281   1.2940   55.597   1.3510 -3.315590 1.870704 
1 1 1   21   18   10 o   48.762   0.9379   23.779   0.9134   23.054   1.2526   24.601   1.3349   47.971   1.3055   49.552   1.3469 -1.580353 1.875821 
1 1 1   21   18   11 o   28.297   1.3905   8.0272   0.7862   7.7129   1.0842   8.3757   1.1418   27.714   1.9561   28.879   1.9768 -1.164907 2.780988 
1 1 1   21   18   12 f   34.784   1.1744   12.116   0.8160   11.751   1.1206   12.529   1.1906   34.228   1.6370   35.340   1.6844 -1.112385 2.348827 
1 1 1   21   18   13 o   45.032   0.9371   20.331   0.8423   20.500   1.1576   20.141   1.2280   45.234   1.2795   44.831   1.3696 0.4031181 1.874270 
1 1 1   21   18   14 o   72.588   0.7994   52.772   1.1550   52.784   1.5589   52.758   1.7197   72.603   1.0736   72.574   1.1848 0.2861023E-01 1.598861 
1 1 1   21   18   15 o   52.869   0.8524   28.011   0.8997   28.180   1.2384   27.823   1.3094   53.041   1.1674   52.697   1.2424 0.3433037 1.704817 
1 1 1   21   18   16 o   28.830   1.3039   8.2739   0.7455   7.8114   0.9818   8.9036   1.1456   27.893   1.7600   29.768   1.9242 -1.874636 2.607727 
1 1 1   21   18   17 f   57.549   0.7855   33.200   0.9027   33.653   1.2470   32.702   1.3083   57.965   1.0757   57.134   1.1449 0.8308449 1.570976 
1 1 1   21   18   18 o   31.207   1.1351   9.8169   0.7051   10.336   0.9683   9.2308   1.0287   32.096   1.5084   30.317   1.6966 1.778305 2.270199 
1 1 1   21   18   19 o   18.561   1.7258   3.4489   0.6373   3.0084   0.8617   3.9808   0.9470   17.260   2.4962   19.863   2.3838 -2.602798 3.451591 
1 1 1   21   18   20 o   54.065   0.7483   29.245   0.8079   28.619   1.1071   29.957   1.1816   53.449   1.0356   54.680   1.0804 -1.230648 1.496618 
1 1 1   21   18   21 o   38.298   0.8908   14.742   0.6805   15.338   0.9417   14.091   0.9846   39.114   1.2038   37.482   1.3134 1.632401 1.781606 
1 1 1   21   18   22 o   23.389   1.2939   5.5102   0.6033   5.5838   0.8242   5.4252   0.8856   23.564   1.7489   23.214   1.9074 0.3493729 2.587864 
1 1 1   21   18   23 o   9.4919   2.3442   0.7688   0.5598   0.4269   0.7599   1.1746   0.8279   8.2021   3.2033   10.782   3.4233 -2.579458 4.688307 
1 1 1   21   18   24 o   69.266   0.6509   48.066   0.9008   48.017   1.2458   48.120   1.3040   69.231   0.8998   69.300   0.9408 -0.6839752E-01 1.301818 
1 1 1   21   18   25 o   38.694   0.8053   15.045   0.6205   15.305   0.8435   14.738   0.9160   39.065   1.0797   38.322   1.1951 0.7429199 1.610586 
1 1 1   21   18   26 o   50.743   0.6684   25.779   0.6761   25.425   0.9169   26.201   1.0009   50.367   0.9102   51.120   0.9790 -0.7529602 1.336739 
1 1 1   21   18   27 o   15.085   1.6668   2.3128   0.5029   2.3155   0.7071   2.3099   0.7153   15.096   2.3420   15.075   2.3725 0.2139759E-01 3.333687 
1 1 1   21   18   28 o   25.629   0.9547   6.5817   0.4868   6.3828   0.6520   6.8324   0.7319   25.199   1.2937   26.059   1.4043 -0.8604565 1.909397 
1 1 1   21   18   29 o   34.631   0.7362   12.075   0.5074   12.473   0.6910   11.610   0.7474   35.260   0.9799   34.003   1.0990 1.257256 1.472379 
1 1 1   21   18   30 o   24.973   0.9251   6.2881   0.4575   6.3465   0.6078   6.2118   0.6950   25.119   1.2099   24.827   1.3997 0.2922821 1.850161 
1 1 1   21   18   31 o   30.531   0.7414   9.3808   0.4492   9.4676   0.6007   9.2707   0.6766   30.702   0.9783   30.361   1.1143 0.3407307 1.482808 
1 1 1   21   18   32 o   29.392   0.7607   8.6786   0.4467   8.4697   0.6147   8.9124   0.6502   29.020   1.0590   29.764   1.0923 -0.7432804 1.521435 
1 1 1   21   18   33 o   11.343   1.7155   1.3935   0.3769   1.5580   0.5123   1.1994   0.5564   12.144   2.1892   10.543   2.6418 1.600585 3.430993 
1 1 1   21   18   34 f   15.547   1.1820   2.4845   0.3635   2.6854   0.4933   2.2457   0.5378   16.266   1.5163   14.828   1.8137 1.438012 2.364020 
1 1 1   21   18   35 o   32.248   0.7125   10.486   0.4591   10.130   0.6549   10.831   0.6438   31.703   1.0329   32.793   0.9816 -1.089876 1.424966 
1 1 1   21   18   36 o   7.3471   1.8254   0.4505   0.3520   0.1309   0.4821   0.8152   0.5150   5.9638   2.4711   8.7304   2.6874 -2.766642 3.650847 
1 1 1   21   18   37 o   35.484   0.5697   12.667   0.4040   12.681   0.5611   12.652   0.5823   35.508   0.7901   35.461   0.8210 0.4758835E-01 1.139386 
1 1 1   21   18   38 o   9.9540   1.3598   1.1143   0.2571   1.4088   0.3411   0.7263   0.3914   11.738   1.4528   8.1701   2.2990 3.567842 2.719586 
1 1 1   21   18   39 o   27.336   0.5195   7.5485   0.2803   7.6897   0.3700   7.3582   0.4295   27.653   0.6690   27.019   0.7948 0.6338940 1.038915 
1 1 1   21   18   40 o   19.781   0.6559   3.9552   0.2481   3.9433   0.3086   3.9771   0.4173   19.773   0.7803   19.788   1.0545 -0.1513481E-01 1.311816 
1 1 1   21   18   41 o   6.4204   1.4690   0.4352   0.2132   0.4486   0.2755   0.4151   0.3368   6.4582   1.9611   6.3826   2.1878 0.7556152E-01 2.938095 
1 1 1   21   18   42 o   14.608   0.6998   2.1682   0.1981   2.1566   0.2508   2.1876   0.3232   14.587   0.8596   14.628   1.1046 -0.4115677E-01 1.399636 
1 1 1   21   18   43 f   16.296   0.6023   2.7212   0.1934   2.8761   0.2573   2.5198   0.2933   16.858   0.7630   15.734   0.9321 1.124376 1.204607 
1 1 1   21   18   44 o   18.479   0.4912   3.5314   0.1749   3.7816   0.2243   3.1435   0.2793   19.366   0.5791   17.593   0.7937 1.773155 0.9824951 
1 1 1   21   18   45 o   15.399   0.5583   2.5423   0.1606   2.8691   0.2033   1.9987   0.2622   16.846   0.6033   13.952   0.9395 2.893734 1.116554 
1 1 1   21   18   46 o   11.799   0.6832   1.4238   0.1528   1.3946   0.1876   1.4815   0.2635   11.679   0.8033   11.920   1.1054 -0.2418470 1.366456 
1 1 1   21   18   47 o   10.794   0.6618   1.1912   0.1397   1.1334   0.1779   1.2842   0.2256   10.491   0.8480   11.098   1.0163 -0.6065969 1.323584 
1 1 1   21   18   48 o   10.111   0.6540   1.0525   0.1302   0.9991   0.1681   1.1325   0.2057   9.8229   0.8559   10.399   0.9891 -0.5759649 1.307996 
1 1 1   21   18   49 o   9.3367   0.6684   0.9206   0.1221   0.9448   0.1587   0.8854   0.1912   9.5382   0.8318   9.1351   1.0464 0.4030809 1.336746 
1 1 1   21   18   50 o   9.9923   0.5273   1.0180   0.1031   0.9621   0.1314   1.1077   0.1664   9.6692   0.6793   10.315   0.8067 -0.6461306 1.054638 
1 1 1   21   18   51 o   6.5041   0.7881   0.4721   0.0976   0.4977   0.1277   0.4362   0.1513   6.8415   0.9329   6.1667   1.2703 0.6747532 1.576110 
1 1 1   21   18   52 f   6.8660   0.6379   0.4995   0.0869   0.4586   0.1143   0.5555   0.1337   6.5525   0.8719   7.1795   0.9313 -0.6270347 1.275716 
1 1 1   21   18   53 o   9.2916   0.4575   0.9275   0.0824   1.0556   0.1095   0.7609   0.1250   10.111   0.5416   8.4718   0.7375 1.639668 0.9150518 
1 1 1   21   18   54 o   3.1484   0.8616   0.0911   0.0800   0.1483   0.1147   0.0369   0.1116   3.5623   1.2710   2.7345   1.1637 0.8277311 1.723289 
1 1 1   21   18   55 f   3.1646   0.8312   0.0920   0.0760   0.1737   0.1073   0.0100   0.1075   3.7870   1.2352   2.5422   1.1125 1.244846 1.662333 
1 1 1   21   18   56 o   5.9715   0.6783   0.4027   0.0766   0.3923   0.1223   0.4095   0.0983   5.7838   1.0968   6.1591   0.7983 -0.3753152 1.356562 
1 1 1   21   18   57 o   3.6174   0.7223   0.1500   0.0547   0.1226   0.0732   0.1846   0.0823   3.2656   1.0148   3.9692   1.0282 -0.7035935 1.444649 
1 1 1   21   18   58 o   3.3800   0.7621   0.1344   0.0642   0.0455   0.1032   0.1905   0.0820   2.7220   1.1366   4.0379   1.0154 -1.315861 1.524102 
1 1 1   21   18   59 o   2.3773   0.7117   0.0216   0.0593  -0.0220   0.0960   0.0485   0.0754   2.2479   1.0129   2.5067   1.0002 -0.2587135 1.423479 
1 1 1   21   18   60 o   2.2376   0.7012  -0.0107   0.0627   0.0132   0.0901  -0.0331   0.0873   2.3882   1.0317   2.0871   0.9499 0.3010428 1.402339 
1 1 1   21   18   61 o   2.6551   0.7215   0.0605   0.0546   0.0893   0.0800   0.0354   0.0747   2.9213   1.0599   2.3889   0.9792 0.5323865 1.443002 
1 1 1   21   18   62 o   3.3525   0.6926   0.1243   0.0502   0.1730   0.0765   0.0877   0.0664   3.8595   0.9875   2.8454   0.9715 1.014024 1.385235 
1 1 1   21   18   63 o   2.0448   0.6456  -0.0210   0.0546  -0.0509   0.0758   0.0113   0.0787   1.8409   0.8551   2.2486   0.9675 -0.4076903 1.291201 
1 1 1   21   19    0 o   9.8803   3.7379   1.4380   1.4115   1.4380   1.4115   1.4380   1.4115   9.8803   5.2862   9.8803   5.2862 0.000000 0.000000 
1 1 1   21   19    1 o   32.116   1.5679   10.418   1.0023   9.7275   1.4583   11.036   1.3798   31.092   2.3451   33.140   2.0818 -2.047499 3.135811 
1 1 1   21   19    2 o   41.120   1.1352   16.968   0.9329   17.294   1.3030   16.626   1.3364   41.528   1.5688   40.713   1.6413 0.8153572 2.270451 
1 1 1   21   19    3 o   46.922   1.0162   22.054   0.9533   22.785   1.3674   21.363   1.3296   47.678   1.4340   46.165   1.4401 1.512829 2.032325 
1 1 1   21   19    4 f   19.191   2.2812   3.7991   0.8431   3.8762   1.1107   3.6943   1.2950   19.598   2.8337   18.784   3.5758 0.8137150 4.562472 
1 1 1   21   19    5 o   28.880   1.4583   8.3148   0.8341   6.8178   1.1301   10.106   1.2362   26.040   2.1700   31.720   1.9486 -5.680294 2.916539 
1 1 1   21   19    6 o   15.691   2.5333   2.6175   0.7762   2.8415   1.0509   2.3485   1.1514   16.467   3.3073   14.914   3.8383 1.552998 5.066600 
1 1 1   21   19    7 o   59.702   0.8152   35.703   0.9725   35.777   1.3487   35.623   1.4037   59.769   1.1283   59.636   1.1769 0.1329575 1.630339 
1 1 1   21   19    8 o   22.868   1.6633   5.3603   0.7467   6.1899   1.0227   4.4132   1.0927   24.816   2.0607   20.921   2.6115 3.894501 3.326625 
1 1 1   21   19    9 o   43.663   0.9306   19.082   0.8117   18.650   1.1160   19.568   1.1827   43.141   1.2934   44.186   1.3383 -1.045876 1.861199 
1 1 1   21   19   10 o   49.253   0.8651   24.315   0.8513   24.559   1.1817   24.052   1.2276   49.512   1.1933   48.994   1.2528 0.5186768 1.730181 
1 1 1   21   19   11 o   38.046   1.0272   14.486   0.7804   14.013   1.0682   15.027   1.1429   37.384   1.4286   38.708   1.4763 -1.324497 2.054393 
1 1 1   21   19   12 o   44.259   0.8744   19.616   0.7735   19.241   1.0713   20.024   1.1181   43.819   1.2224   44.699   1.2507 -0.8801727 1.748842 
1 1 1   21   19   13 o   52.055   0.8083   27.123   0.8400   26.737   1.1503   27.565   1.2296   51.660   1.1134   52.449   1.1721 -0.7886772 1.616625 
1 1 1   21   19   14 o   8.8861   2.4194   0.4629   0.6333   0.9027   0.8774  -0.0154   0.9151   10.009   3.5216   7.7631   3.3185 2.245892 4.838813 
1 1 1   21   19   15 o   39.062   0.9064   15.311   0.7072   15.560   0.9800   15.041   1.0215   39.396   1.2437   38.728   1.3188 0.6685219 1.812747 
1 1 1   21   19   16 o   66.574   0.7237   44.474   0.9555   44.994   1.2752   43.809   1.4427   67.027   0.9513   66.122   1.0910 0.9043350 1.447446 
1 1 1   21   19   17 o   34.937   0.9437   12.278   0.6567   12.692   0.8987   11.804   0.9621   35.577   1.2630   34.298   1.4026 1.278381 1.887424 
1 1 1   21   19   18 o   43.868   0.7911   19.304   0.6933   19.682   0.9633   18.898   0.9986   44.317   1.0868   43.420   1.1499 0.8971405 1.582198 
1 1 1   21   19   19 o   54.449   0.6893   29.632   0.7497   28.301   1.0292   31.135   1.0942   53.151   0.9682   55.747   0.9814 -2.595867 1.378626 
1 1 1   21   19   20 o   19.056   1.5043   3.7327   0.5625   4.3328   0.7721   3.0537   0.8213   20.740   1.8613   17.373   2.3638 3.366907 3.008624 
1 1 1   21   19   21 o   26.973   1.0421   7.2853   0.5610   6.8996   0.7642   7.7363   0.8263   26.203   1.4582   27.743   1.4892 -1.540337 2.084238 
1 1 1   21   19   22 o   44.944   0.7014   20.241   0.6299   20.054   0.8701   20.447   0.9131   44.728   0.9726   45.160   1.0109 -0.4316483 1.402839 
1 1 1   21   19   23 o   26.365   1.0184   6.9835   0.5350   6.9112   0.7243   7.0703   0.7937   26.221   1.3812   26.509   1.4971 -0.2879925 2.036886 
1 1 1   21   19   24 o   51.326   0.6308   26.403   0.6472   26.344   0.9010   26.467   0.9303   51.268   0.8787   51.384   0.9053 -0.1161003 1.261577 
1 1 1   21   19   25 o   23.763   1.0225   5.6974   0.4840   5.8674   0.6614   5.5016   0.7100   24.153   1.3693   23.373   1.5188 0.7804775 2.044929 
1 1 1   21   19   26 o   47.934   0.6086   23.022   0.5829   22.799   0.8051   23.269   0.8451   47.692   0.8440   48.176   0.8771 -0.4846687 1.217228 
1 1 1   21   19   27 o   20.248   1.0974   4.1437   0.4428   4.2201   0.6041   4.0550   0.6508   20.459   1.4764   20.038   1.6240 0.4212360 2.194821 
1 1 1   21   19   28 o   9.6395   1.9892   0.9858   0.4079   1.0684   0.5536   0.8877   0.6033   10.007   2.7025   9.2723   2.9196 0.7343683 3.978360 
1 1 1   21   19   29 o   18.779   1.0662   3.5608   0.3995   3.5017   0.5450   3.6296   0.5874   18.616   1.4637   18.941   1.5506 -0.3249283 2.132307 
1 1 1   21   19   30 o   11.553   1.6679   1.4814   0.3727   1.8732   0.4947   0.9668   0.5668   13.568   1.8229   9.5383   2.7937 4.029795 3.335853 
1 1 1   21   19   31 o   52.242   0.5044   27.376   0.5264   27.396   0.7272   27.354   0.7631   52.266   0.6957   52.219   0.7307 0.4759216E-01 1.008866 
1 1 1   21   19   32 f   15.312   1.0754   2.3815   0.3274   2.3818   0.4402   2.3811   0.4899   15.326   1.4362   15.299   1.6011 0.2785873E-01 2.150817 
1 1 1   21   19   33 o   25.414   0.6737   6.5135   0.3408   6.6178   0.4624   6.3894   0.5044   25.646   0.9014   25.182   1.0015 0.4645252 1.347443 
1 1 1   21   19   34 o   19.313   0.8054   3.7921   0.3085   3.9735   0.4170   3.5725   0.4587   19.842   1.0507   18.784   1.2211 1.057909 1.610889 
1 1 1   21   19   35 o   17.825   0.8527   3.2019   0.3031   2.9729   0.4100   3.4777   0.4500   17.128   1.1969   18.522   1.2148 -1.393641 1.705382 
1 1 1   21   19   36 o   12.937   1.4234   1.5585   0.3390   2.5274   0.6186   1.1428   0.4052   15.571   1.9865   10.303   2.0390 5.268103 2.846701 
1 1 1   21   19   37 o   17.815   0.7854   3.2371   0.2776   3.3522   0.3742   3.0960   0.4141   18.189   1.0286   17.441   1.1873 0.7471104 1.570858 
1 1 1   21   19   38 o   6.5581   1.6658   0.4123   0.2779   0.4103   0.3744   0.4147   0.4146   6.4874   2.2986   6.6289   2.4116 -0.1414571 3.331608 
1 1 1   21   19   39 o   11.840   1.3453   1.6014   0.2766   1.7695   0.3361   1.2488   0.4868   13.136   1.2794   10.544   2.3670 2.591778 2.690603 
1 1 1   21   19   40 o   10.841   1.1008   1.2487   0.2286   0.9839   0.3203   1.5234   0.3262   9.5336   1.7448   12.148   1.3427 -2.614350 2.201628 
1 1 1   21   19   41 o   6.3558   1.3644   0.4452   0.1901   0.5019   0.2503   0.3679   0.2921   6.7455   1.8151   5.9661   2.0376 0.7794609 2.728771 
1 1 1   21   19   42 o   11.508   0.7939   1.3857   0.1795   1.5772   0.2452   1.1645   0.2636   12.416   0.9874   10.599   1.2434 1.816922 1.587770 
1 1 1   21   19   43 f   8.1127   1.1302   0.7277   0.1762   0.7375   0.2391   0.7160   0.2606   8.2114   1.5127   8.0139   1.6795 0.1975222 2.260332 
1 1 1   21   19   44 o   5.9872   1.2326   0.4069   0.1561   0.4216   0.2079   0.3879   0.2364   6.1104   1.6587   5.8640   1.8238 0.2463951 2.465281 
1 1 1   21   19   45 o   11.887   0.6451   1.4605   0.1486   1.4666   0.1885   1.4506   0.2413   11.967   0.7877   11.807   1.0217 0.1596680 1.290105 
1 1 1   21   19   46 f   4.2534   1.1428   0.1639   0.1373   0.2219   0.1789   0.0809   0.2142   4.5714   1.5920   3.9354   1.6400 0.6359367 2.285574 
1 1 1   21   19   47 o   7.5960   0.7839   0.6006   0.1177   0.5259   0.1527   0.7097   0.1845   7.0373   1.0852   8.1547   1.1314 -1.117401 1.567705 
1 1 1   21   19   48 o   6.2630   0.9190   0.4373   0.1100   0.4014   0.1430   0.4892   0.1719   5.9776   1.2382   6.5483   1.3583 -0.5707021 1.837975 
1 1 1   21   19   49 o   3.6293   0.9982   0.1098   0.1034   0.0750   0.1356   0.1584   0.1600   3.2881   1.3293   3.9705   1.4896 -0.6824224 1.996469 
1 1 1   21   19   50 o   4.0763   0.9782   0.1893   0.0949   0.1900   0.1272   0.1884   0.1426   4.0725   1.3445   4.0801   1.4211 -0.7594585E-02 1.956339 
1 1 1   21   19   51 o   7.1343   0.5705   0.5385   0.0801   0.5238   0.1039   0.5600   0.1258   7.0508   0.7370   7.2178   0.8712 -0.1670470 1.141088 
1 1 1   21   19   52 o   8.1587   0.4742   0.7120   0.0758   0.7721   0.1009   0.6340   0.1149   8.6099   0.5860   7.7075   0.7457 0.9023781 0.9483905 
1 1 1   21   19   53 o   9.3568   0.4017   0.9329   0.0726   1.0214   0.0944   0.8051   0.1135   9.9678   0.4735   8.7457   0.6490 1.222103 0.8033201 
1 1 1   21   19   54 o   4.2666   0.7820   0.2171   0.0673   0.2120   0.0946   0.2224   0.0957   4.2138   1.1078   4.3194   1.1040 -0.1056075 1.563981 
1 1 1   21   19   55 o   2.1499   0.6894  -0.0326   0.0647  -0.0643   0.0924  -0.0021   0.0906   2.0006   0.9351   2.2991   1.0133 -0.2984660 1.378815 
1 1 1   21   19   56 o   9.2981   0.3098   0.9198   0.0553   0.6867   0.0828   1.1070   0.0742   8.1565   0.5076   10.440   0.3554 -2.283175 0.6196859 
1 1 1   21   19   57 o   2.1838   0.6730  -0.0014   0.0550  -0.0215   0.0726   0.0257   0.0841   1.9577   0.8816   2.4099   1.0171 -0.4521455 1.345981 
1 1 1   21   19   58 o   2.6217   0.7223   0.0598   0.0543   0.0611   0.0819   0.0587   0.0726   2.6688   1.0492   2.5746   0.9930 0.9420943E-01 1.444631 
1 1 1   21   19   59 o   2.2265   0.6605   0.0184   0.0495   0.0403   0.0756   0.0020   0.0655   2.4372   0.9896   2.0159   0.8751 0.4212885 1.321053 
1 1 1   21   19   60 o   2.8767   0.6661   0.0892   0.0459   0.0552   0.0654   0.1224   0.0645   2.4825   0.9465   3.2710   0.9376 -0.7885118 1.332297 
1 1 1   21   19   61 o   3.9715   0.5125   0.1736   0.0389   0.2391   0.0559   0.1121   0.0542   4.7891   0.5835   3.1540   0.8427 1.635085 1.025005 
1 1 1   21   19   62 o   2.1673   0.6179   0.0278   0.0425  -0.0021   0.0643   0.0511   0.0566   1.9697   0.8611   2.3650   0.8863 -0.3952717 1.235714 
1 1 1   21   20    0 o   78.458   0.7666   61.644   1.7005   61.644   1.7005   61.644   1.7005   78.458   1.0842   78.458   1.0842 0.000000 0.000000 
1 1 1   21   20    1 o   32.689   1.2187   10.733   0.7960   10.143   1.1197   11.337   1.1318   31.777   1.7619   33.601   1.6842 -1.824703 2.437379 
1 1 1   21   20    2 o   63.760   0.8738   40.696   1.1040   41.093   1.6828   40.396   1.4628   64.024   1.3142   63.497   1.1518 0.5273132 1.747524 
1 1 1   21   20    3 o   43.699   0.9701   19.171   0.8468   18.342   1.2075   19.972   1.1879   42.766   1.4118   44.633   1.3308 -1.867222 1.940139 
1 1 1   21   20    4 o   33.574   1.1686   11.319   0.7846   11.275   1.1166   11.361   1.1029   33.510   1.6660   33.639   1.6393 -0.1294708 2.337277 
1 1 1   21   20    5 o   38.163   1.1147   14.597   0.8487   14.324   1.1547   14.917   1.2515   37.781   1.5282   38.546   1.6234 -0.7650948 2.229491 
1 1 1   21   20    6 o   42.877   0.9536   18.441   0.8174   19.142   1.1572   17.743   1.1547   43.693   1.3242   42.061   1.3726 1.631798 1.907261 
1 1 1   21   20    7 o   72.916   0.7395   53.256   1.0784   53.644   1.5334   52.876   1.5169   73.179   1.0477   72.654   1.0439 0.5252457 1.478980 
1 1 1   21   20    8 o   50.411   0.8419   25.425   0.8473   23.382   1.1736   27.649   1.2245   48.298   1.2149   52.525   1.1657 -4.227207 1.683716 
1 1 1   21   20    9 f   40.262   0.9484   16.258   0.7636   16.242   1.0755   16.274   1.0844   40.242   1.3363   40.281   1.3461 -0.3888702E-01 1.896759 
1 1 1   21   20   10 o   51.885   0.8143   26.976   0.8449   26.729   1.1847   27.233   1.2053   51.643   1.1470   52.127   1.1561 -0.4836311 1.628527 
1 1 1   21   20   11 f   58.511   0.7769   34.237   0.9072   33.318   1.2363   35.308   1.3352   57.665   1.0720   59.356   1.1248 -1.691597 1.553797 
1 1 1   21   20   12 o   55.438   0.7333   30.771   0.8121   30.389   1.1183   31.196   1.1812   55.077   1.0153   55.798   1.0585 -0.7217331 1.466658 
1 1 1   21   20   13 o   60.282   0.7156   36.408   0.8628   36.557   1.2157   36.258   1.2246   60.407   1.0062   60.158   1.0178 0.2486305 1.431258 
1 1 1   21   20   14 o   33.217   0.9925   11.109   0.6567   11.540   0.9005   10.620   0.9599   33.914   1.3276   32.521   1.4758 1.392906 1.985077 
1 1 1   21   20   15 f   79.335   0.6708   63.024   1.0633   62.410   1.4674   63.703   1.5429   78.931   0.9296   79.739   0.9675 -0.8081131 1.341653 
1 1 1   21   20   16 o   26.861   1.1864   7.2422   0.6259   7.1710   0.8101   7.3478   0.9858   26.712   1.5164   27.009   1.8250 -0.2972794 2.372795 
1 1 1   21   20   17 o   17.066   1.6586   2.9412   0.5641   2.8529   0.7617   3.0486   0.8395   16.790   2.2683   17.342   2.4206 -0.5520687 3.317287 
1 1 1   21   20   18 o   54.956   0.6571   30.252   0.7218   29.831   1.0009   30.708   1.0421   54.560   0.9172   55.353   0.9413 -0.7933578 1.314271 
1 1 1   21   20   19 o   35.311   0.8192   12.548   0.5770   13.252   0.8033   11.797   0.8293   36.343   1.1052   34.280   1.2095 2.063484 1.638415 
1 1 1   21   20   20 o   34.255   0.8001   11.815   0.5461   12.348   0.7518   11.219   0.7945   35.082   1.0715   33.428   1.1884 1.654667 1.600110 
1 1 1   21   20   21 o   31.000   0.8540   9.6659   0.5277   9.8413   0.7215   9.4642   0.7738   31.309   1.1523   30.691   1.2607 0.6176014 1.707973 
1 1 1   21   20   22 o   15.324   1.5311   2.3934   0.4668   2.5274   0.6409   2.2421   0.6813   15.796   2.0287   14.852   2.2938 0.9444180 3.062209 
1 1 1   21   20   23 o   31.106   0.7935   9.6538   0.4919   8.9691   0.6626   10.495   0.7343   29.886   1.1085   32.325   1.1358 -2.438652 1.587042 
1 1 1   21   20   24 o   32.877   0.7495   10.847   0.4925   10.644   0.6824   11.068   0.7117   32.557   1.0480   33.196   1.0719 -0.6380539 1.499098 
1 1 1   21   20   25 o   16.391   1.2999   2.7296   0.4250   2.7777   0.5828   2.6750   0.6209   16.555   1.7603   16.227   1.9132 0.3283043 2.599798 
1 1 1   21   20   26 o   8.5234   2.0339   0.7144   0.4119   0.7549   0.5727   0.6710   0.5928   8.6677   2.8529   8.3791   2.8996 0.2886305 4.067799 
1 1 1   21   20   27 o   11.044   1.7557   1.2980   0.3773   1.2133   0.5092   1.4012   0.5618   10.650   2.4415   11.438   2.5237 -0.7876558 3.511410 
1 1 1   21   20   28 o   27.337   0.7233   7.5365   0.3944   7.8990   0.5472   7.1446   0.5689   28.030   0.9762   26.643   1.0677 1.386175 1.446647 
1 1 1   21   20   29 o   15.514   1.1329   2.4786   0.3467   2.7679   0.4734   2.1439   0.5092   16.529   1.4321   14.500   1.7558 2.029052 2.265786 
1 1 1   21   20   30 o   7.0862   1.7145   0.4264   0.3279   0.7970   0.4421  -0.0269   0.4889   8.6215   2.4487   5.5510   2.4004 3.070509 3.429023 
1 1 1   21   20   31 o   21.770   0.7544   4.7741   0.3272   4.6965   0.4421   4.8680   0.4865   21.582   1.0243   21.957   1.1079 -0.3749619 1.508853 
1 1 1   21   20   32 o   30.727   0.5643   9.4724   0.3461   9.1651   0.4727   9.8276   0.5083   30.194   0.7828   31.260   0.8130 -1.065733 1.128538 
1 1 1   21   20   33 o   9.2147   1.4557   0.9445   0.2832   1.4433   0.3893   0.3838   0.4127   11.860   1.6412   6.5690   2.4047 5.291463 2.911375 
1 1 1   21   20   34 o   11.361   1.2608   1.3865   0.2708   1.5383   0.3571   1.1812   0.4154   12.259   1.4566   10.464   2.0583 1.794286 2.521552 
1 1 1   21   20   35 o   17.444   0.9131   3.1061   0.3124   3.1175   0.4926   3.0984   0.4040   17.434   1.4128   17.453   1.1573 -0.1823425E-01 1.826295 
1 1 1   21   20   36 f   14.349   0.9271   2.1181   0.2637   2.1859   0.3536   2.0331   0.3956   14.635   1.2081   14.064   1.4066 0.5712109 1.854195 
1 1 1   21   20   37 o   19.732   0.6149   3.9324   0.2393   3.8963   0.3128   3.9834   0.3715   19.641   0.7963   19.822   0.9371 -0.1808758 1.229791 
1 1 1   21   20   38 o   20.997   0.6327   4.4961   0.2554   4.5622   0.3213   4.3825   0.4210   21.251   0.7560   20.744   1.0148 0.5068016 1.265473 
1 1 1   21   20   39 o   6.6032   1.4168   0.4740   0.2037   0.4076   0.2774   0.5516   0.3000   6.1654   1.9840   7.0410   2.0230 -0.8755374 2.833505 
1 1 1   21   20   40 o   10.979   0.9149   1.2217   0.1973   1.0992   0.2521   1.4155   0.3171   10.307   1.2228   11.650   1.3611 -1.342778 1.829725 
1 1 1   21   20   41 o   13.880   0.8179   1.9981   0.2255   2.0127   0.3393   1.9865   0.3019   13.897   1.2207   13.864   1.0888 0.3340244E-01 1.635766 
1 1 1   21   20   42 o   5.3679   1.3817   0.2913   0.1929   0.3301   0.2751   0.2538   0.2706   5.5769   1.9708   5.1588   1.9371 0.4180188 2.763377 
1 1 1   21   20   43 o   5.9649   1.1762   0.4032   0.1458   0.3578   0.2003   0.4544   0.2126   5.6237   1.6649   6.3061   1.6619 -0.6824713 2.352428 
1 1 1   21   20   44 o   10.463   0.6729   1.1339   0.1374   1.1186   0.1756   1.1581   0.2205   10.415   0.8431   10.511   1.0489 -0.9571457E-01 1.345705 
1 1 1   21   20   45 o   11.294   0.5570   1.3332   0.1235   1.4345   0.1640   1.2006   0.1876   11.835   0.6928   10.753   0.8723 1.081826 1.113938 
1 1 1   21   20   46 o   2.6943   0.8936  -0.1358   0.1209  -0.0887   0.1554  -0.2081   0.1926   2.6999   1.2426   2.6887   1.2845 0.1120877E-01 1.787199 
1 1 1   21   20   47 o   9.0253   0.5774   0.8472   0.1034   0.8320   0.1374   0.8671   0.1570   8.9538   0.7673   9.0967   0.8630 -0.1428375 1.154786 
1 1 1   21   20   48 o   5.0300   0.9698   0.2952   0.0995   0.2715   0.1317   0.3268   0.1519   4.8181   1.3260   5.2420   1.4156 -0.4239254 1.939652 
1 1 1   21   20   49 o   5.4983   0.8353   0.3495   0.0884   0.3480   0.1169   0.3516   0.1351   5.5348   1.0953   5.4619   1.2613 0.7290030E-01 1.670506 
1 1 1   21   20   50 o   12.530   0.3221   1.6119   0.0768   1.6262   0.0954   1.5856   0.1296   12.654   0.3768   12.407   0.5224 0.2469158 0.6441060 
1 1 1   21   20   51 o   2.5947   0.7984   0.0099   0.0774  -0.0217   0.1030   0.0507   0.1172   2.3271   1.0488   2.8622   1.2040 -0.5350246 1.596762 
1 1 1   21   20   52 o   6.4599   0.5433   0.4469   0.0697   0.4383   0.0931   0.4580   0.1052   6.4125   0.7262   6.5073   0.8082 -0.9484100E-01 1.086544 
1 1 1   21   20   53 o   7.5193   0.4227   0.5891   0.0628   0.5811   0.0824   0.6002   0.0969   7.4828   0.5507   7.5559   0.6414 -0.7307291E-01 0.8453983 
1 1 1   21   20   54 o   4.3986   0.6900   0.2231   0.0591   0.2245   0.0820   0.2216   0.0853   4.4244   0.9541   4.3728   0.9970 0.5162907E-01 1.379999 
1 1 1   21   20   55 o   2.3096   0.6942   0.0127   0.0574  -0.0227   0.0812   0.0481   0.0812   2.0650   0.9308   2.5542   1.0302 -0.4891768 1.388370 
1 1 1   21   20   56 o   2.5817   0.6954   0.0593   0.0505   0.0792   0.0714   0.0395   0.0714   2.7740   1.0015   2.3895   0.9650 0.3844984 1.390787 
1 1 1   21   20   57 o   5.4624   0.3756   0.3124   0.0400   0.3272   0.0521   0.2909   0.0626   5.6456   0.4611   5.2793   0.5931 0.3663464 0.7512267 
1 1 1   21   20   58 o   3.7922   0.5217   0.1541   0.0375   0.1388   0.0479   0.1781   0.0602   3.5676   0.6966   4.0168   0.7768 -0.4492109 1.043401 
1 1 1   21   20   59 o   2.3630   0.6567   0.0407   0.0464   0.0667   0.0664   0.0159   0.0648   2.6109   0.9636   2.1151   0.8925 0.4958470 1.313457 
1 1 1   21   20   60 o   2.1048   0.6168   0.0207   0.0428   0.0087   0.0610   0.0323   0.0601   2.0060   0.8569   2.2037   0.8873 -0.1976974 1.233572 
1 1 1   21   21    0 o   29.097   1.1063   8.5578   0.9049   8.5578   0.9049   8.5578   0.9049   29.097   1.5645   29.097   1.5645 0.000000 0.000000 
1 1 1   21   21    1 o   41.194   0.8768   17.004   0.7198   17.163   1.0655   16.870   0.9763   41.366   1.2879   41.021   1.1900 0.3449173 1.753505 
1 1 1   21   21    2 o   73.097   0.7346   53.606   1.0675   52.878   1.5939   54.198   1.4374   72.638   1.0972   73.556   0.9771 -0.9174500 1.469180 
1 1 1   21   21    3 o   15.125   2.1681   2.4324   0.6426   3.2495   0.9027   1.5927   0.9150   17.923   2.5182   12.327   3.5301 5.596210 4.336226 
1 1 1   21   21    4 o   17.094   1.9542   3.0456   0.6390   2.3413   0.9006   3.7596   0.9067   14.896   3.1230   19.292   2.3501 -4.396006 3.908444 
1 1 1   21   21    5 o   27.225   1.2984   7.4262   0.6990   7.2499   0.9173   7.6705   1.0796   26.852   1.7080   27.597   1.9560 -0.7446289 2.596723 
1 1 1   21   21    6 o   48.682   0.8568   23.667   0.8310   22.710   1.1189   24.845   1.2411   47.592   1.1755   49.771   1.2468 -2.179031 1.713560 
1 1 1   21   21    7 o   25.743   1.2999   6.6773   0.6686   6.4179   0.9530   6.9287   0.9384   25.246   1.8874   26.240   1.7880 -0.9948406 2.599836 
1 1 1   21   21    8 o   49.864   0.7990   24.932   0.7967   24.477   1.1289   25.385   1.1245   49.409   1.1424   50.320   1.1173 -0.9109192 1.597960 
1 1 1   21   21    9 o   36.600   0.8840   13.428   0.6468   12.937   0.9007   13.951   0.9293   35.909   1.2541   37.290   1.2461 -1.380798 1.767913 
1 1 1   21   21   10 f   8.9955   2.3720   0.6357   0.5762   0.7694   0.7993   0.4910   0.8315   9.3626   3.3542   8.6283   3.3548 0.7343168 4.743956 
1 1 1   21   21   11 o   19.063   1.5807   3.6736   0.6024   3.5948   0.8380   3.7578   0.8667   18.853   2.2223   19.273   2.2485 -0.4201069 3.161377 
1 1 1   21   21   12 o   22.892   1.3276   5.2961   0.6064   5.5084   0.8409   5.0661   0.8752   23.378   1.7985   22.405   1.9532 0.9738579 2.655124 
1 1 1   21   21   13 o   22.585   1.3616   5.1533   0.6141   4.8140   0.8670   5.4949   0.8699   21.831   1.9856   23.338   1.8636 -1.506922 2.723194 
1 1 1   21   21   14 o   24.453   1.2013   6.0180   0.5869   5.8639   0.8086   6.1895   0.8532   24.125   1.6758   24.780   1.7215 -0.6556988 2.402525 
1 1 1   21   21   15 o   19.754   1.4504   3.9143   0.5694   3.3547   0.7700   4.5894   0.8458   18.202   2.1152   21.305   1.9850 -3.103437 2.900728 
1 1 1   21   21   16 o   28.113   1.0895   8.0413   0.6035   8.5378   0.8034   7.3985   0.9141   29.139   1.3786   27.088   1.6874 2.050978 2.178961 
1 1 1   21   21   17 o   16.387   1.5418   2.7333   0.5016   2.8106   0.6759   2.6386   0.7485   16.662   2.0283   16.113   2.3225 0.5486832 3.083544 
1 1 1   21   21   18 o   14.685   1.6495   2.1776   0.4825   2.0192   0.6479   2.3746   0.7229   14.094   2.2987   15.276   2.3662 -1.182532 3.298962 
1 1 1   21   21   19 o   19.577   1.2355   3.9005   0.4796   4.1769   0.6532   3.5771   0.7065   20.350   1.6050   18.803   1.8787 1.547462 2.470949 
1 1 1   21   21   20 o   23.836   0.9951   5.7226   0.4728   5.7216   0.6429   5.7238   0.6977   23.841   1.3482   23.831   1.4638 0.9574890E-02 1.990110 
1 1 1   21   21   21 o   20.299   1.1574   4.2122   0.4645   4.6878   0.6374   3.6734   0.6784   21.555   1.4785   19.043   1.7812 2.512291 2.314872 
1 1 1   21   21   22 o   29.171   0.7945   8.5440   0.4624   8.3660   0.6297   8.7524   0.6813   28.846   1.0915   29.495   1.1549 -0.6492348 1.589099 
1 1 1   21   21   23 o   16.833   1.2058   2.8666   0.4054   2.7211   0.5566   3.0309   0.5917   16.380   1.6991   17.286   1.7113 -0.9058075 2.411590 
1 1 1   21   21   24 o   40.344   0.5937   16.356   0.4784   17.098   0.6719   15.592   0.6814   41.278   0.8139   39.410   0.8644 1.867954 1.187304 
1 1 1   21   21   25 o   17.500   1.0673   3.0933   0.3724   2.9914   0.5045   3.2154   0.5521   17.190   1.4675   17.810   1.5501 -0.6195354 2.134518 
1 1 1   21   21   26 o   7.7146   1.8536   0.5559   0.3565   0.8268   0.5001   0.2760   0.5083   8.8279   2.6343   6.6012   2.6084 2.226697 3.707186 
1 1 1   21   21   27 o   16.025   1.0759   2.6352   0.3413   2.8942   0.4675   2.3395   0.4995   16.898   1.3831   15.151   1.6485 1.747866 2.151852 
1 1 1   21   21   28 o   23.673   0.7306   5.6722   0.3445   5.9772   0.4745   5.3325   0.5008   24.359   0.9740   22.987   1.0893 1.372288 1.461269 
1 1 1   21   21   29 o   17.517   0.9219   3.1171   0.3214   3.1662   0.4357   3.0586   0.4761   17.681   1.2321   17.352   1.3718 0.3290882 1.843865 
1 1 1   21   21   30 o   28.598   0.6073   8.1768   0.3452   7.7572   0.4586   8.7249   0.5242   27.765   0.8259   29.431   0.8906 -1.666010 1.214633 
1 1 1   21   21   31 o   6.0116   1.6458   0.2608   0.2807   0.2060   0.3761   0.3298   0.4216   5.6611   2.2415   6.3622   2.4103 -0.7011409 3.291552 
1 1 1   21   21   32 o   25.755   0.5915   6.7175   0.3032   7.1085   0.4175   6.2811   0.4411   26.564   0.7859   24.946   0.8841 1.617792 1.182919 
1 1 1   21   21   33 o   17.467   0.7807   3.0612   0.2693   2.8676   0.3498   3.3428   0.4219   16.813   1.0404   18.120   1.1642 -1.307070 1.561341 
1 1 1   21   21   34 o   12.070   1.0134   1.5005   0.2426   1.5027   0.3234   1.4976   0.3669   12.103   1.3362   12.037   1.5241 0.6605434E-01 2.026884 
1 1 1   21   21   35 o   9.5051   1.2507   0.9637   0.2266   0.8975   0.2965   1.0567   0.3514   9.1376   1.6855   9.8726   1.8482 -0.7350454 2.501370 
1 1 1   21   21   36 o   20.948   0.5570   4.4181   0.2319   4.2710   0.3088   4.6083   0.3512   20.561   0.7509   21.335   0.8230 -0.7747250 1.114083 
1 1 1   21   21   37 o   17.842   0.6198   3.2551   0.2189   3.4217   0.2943   3.0486   0.3275   18.379   0.8005   17.304   0.9464 1.074923 1.239583 
1 1 1   21   21   38 o   13.451   0.7195   1.8533   0.1929   1.8544   0.2622   1.8519   0.2847   13.469   0.9734   13.433   1.0598 0.3602982E-01 1.438939 
1 1 1   21   21   39 o   3.7943   1.1678  -0.0101   0.1669   0.0329   0.2259  -0.0618   0.2476   3.8928   1.6559   3.6957   1.6470 0.1971378 2.335503 
1 1 1   21   21   40 o   13.661   0.6575   1.9409   0.1773   2.1196   0.2402   1.7268   0.2628   14.397   0.8341   12.926   1.0167 1.471679 1.315042 
1 1 1   21   21   41 o   4.1633   1.1791   0.1106   0.1534   0.1958   0.2101   0.0134   0.2244   4.5705   1.7086   3.7562   1.6252 0.8143716 2.358103 
1 1 1   21   21   42 o   4.3231   1.1764   0.1637   0.1446   0.2040   0.1989   0.1185   0.2107   4.5361   1.6684   4.1102   1.6589 0.4259400 2.352749 
1 1 1   21   21   43 o   6.3259   1.2178   0.4711   0.1571   0.4429   0.2082   0.5083   0.2393   6.1381   1.6571   6.5137   1.7849 -0.3755512 2.435554 
1 1 1   21   21   44 o   10.278   0.6762   1.1123   0.1387   1.1430   0.1914   1.0783   0.2012   10.449   0.9158   10.108   0.9953 0.3413143 1.352497 
1 1 1   21   21   45 o   8.0674   0.7585   0.6936   0.1220   0.7736   0.1800   0.6256   0.1659   8.5024   1.0583   7.6323   1.0868 0.8700576 1.516942 
1 1 1   21   21   46 o   3.7033   0.9789   0.1102   0.1037   0.0120   0.1404   0.2283   0.1539   2.9601   1.2831   4.4465   1.4788 -1.486349 1.957865 
1 1 1   21   21   47 f   2.9780   0.9020   0.0292   0.0961   0.0510   0.1305   0.0034   0.1422   3.0559   1.2770   2.9001   1.2743 0.1558020 1.804039 
1 1 1   21   21   48 o   5.2275   0.8473   0.3297   0.0864   0.3666   0.1138   0.2794   0.1328   5.6825   1.0401   4.7725   1.3377 0.9099288 1.694512 
1 1 1   21   21   49 o   2.7483   0.8333   0.0329   0.0815   0.0277   0.1089   0.0394   0.1230   2.6571   1.1405   2.8394   1.2152 -0.1823082 1.666606 
1 1 1   21   21   50 o   7.7472   0.4820   0.6388   0.0741   0.6793   0.1011   0.5917   0.1089   8.0466   0.6280   7.4478   0.7313 0.5987482 0.9639102 
1 1 1   21   21   51 o   3.0050   0.8133   0.0859   0.0685   0.0606   0.0923   0.1171   0.1022   2.7445   1.1020   3.2655   1.1964 -0.5209582 1.626618 
1 1 1   21   21   52 o   2.5203   0.7320   0.0199   0.0627  -0.0417   0.0848   0.0942   0.0932   2.0113   0.9225   3.0293   1.1367 -1.017998 1.463981 
1 1 1   21   21   53 o   4.3951   0.6449   0.2162   0.0547   0.1838   0.0731   0.2574   0.0824   4.0081   0.9292   4.7821   0.8947 -0.7739983 1.289892 
1 1 1   21   21   54 o   2.2874   0.6877   0.0178   0.0551   0.0250   0.0776   0.0105   0.0783   2.3363   0.9809   2.2385   0.9641 0.9780836E-01 1.375355 
1 1 1   21   21   55 o   4.6329   0.5018   0.2286   0.0464   0.2373   0.0643   0.2190   0.0670   4.7374   0.6786   4.5284   0.7393 0.2089720 1.003527 
1 1 1   21   21   56 o   2.1514   0.6224   0.0085   0.0464   0.0662   0.0661  -0.0477   0.0652   2.6041   0.9615   1.6986   0.7907 0.9055123 1.244833 
1 1 1   21   21   57 o   1.9450   0.6069  -0.0075   0.0462   0.0047   0.0607  -0.0241   0.0710   1.9707   0.8490   1.9192   0.8675 0.5154014E-01 1.213839 
1 1 1   21   21   58 o   6.2585   0.2563   0.4251   0.0265   0.4498   0.0305   0.3490   0.0535   6.6852   0.2281   5.8318   0.4590 0.8533640 0.5125038 
1 1 1   21   21   59 o   3.8592   0.5156   0.1613   0.0389   0.1798   0.0556   0.1436   0.0546   4.1246   0.6735   3.5938   0.7810 0.5307939 1.031258 
1 1 1   21   22    0 o   4.6358   2.1906  -0.1865   0.7597  -0.1865   0.7597  -0.1865   0.7597   4.6358   3.0980   4.6358   3.0980 0.000000 0.000000 
1 1 1   21   22    1 o   26.813   1.0594   7.2304   0.5681   7.3208   0.8053   7.1408   0.8016   26.981   1.4924   26.646   1.5041 0.3349876 2.118877 
1 1 1   21   22    2 o   55.142   0.6718   30.473   0.7408   31.035   1.0540   29.923   1.0415   55.645   0.9470   54.639   0.9531 1.006592 1.343573 
1 1 1   21   22    3 o   21.725   1.3350   4.7665   0.5797   4.6181   0.8253   4.9110   0.8144   21.387   1.9294   22.064   1.8455 -0.6767616 2.669944 
1 1 1   21   22    4 o   31.831   0.9650   10.141   0.6097   9.8707   0.8091   10.497   0.9275   31.349   1.2905   32.312   1.4352 -0.9626255 1.930016 
1 1 1   21   22    5 o   26.165   1.1494   6.8854   0.5995   6.1528   0.8319   7.6771   0.8648   24.712   1.6832   27.618   1.5657 -2.905706 2.298837 
1 1 1   21   22    6 o   36.348   0.9613   13.371   0.6893   13.912   0.9140   12.658   1.0497   37.223   1.2277   35.473   1.4795 1.749870 1.922608 
1 1 1   21   22    7 o   44.687   0.7554   20.023   0.6750   19.495   0.9437   20.577   0.9658   44.083   1.0704   45.291   1.0662 -1.208038 1.510782 
1 1 1   21   22    8 o   46.069   0.7436   21.274   0.6848   20.711   0.9521   21.877   0.9858   45.439   1.0477   46.699   1.0555 -1.260406 1.487170 
1 1 1   21   22    9 o   40.323   0.8333   16.327   0.6719   16.130   0.9549   16.521   0.9457   40.080   1.1912   40.567   1.1657 -0.4869957 1.666645 
1 1 1   21   22   10 o   63.906   0.6653   40.949   0.8503   40.674   1.2052   41.221   1.1998   63.692   0.9461   64.120   0.9356 -0.4282455 1.330590 
1 1 1   21   22   11 o   29.948   0.9854   9.0105   0.5896   9.5760   0.8490   8.4836   0.8195   30.857   1.3757   29.040   1.4111 1.817595 1.970711 
1 1 1   21   22   12 o   44.833   0.7328   20.144   0.6567   20.847   0.9487   19.498   0.9098   45.582   1.0407   44.084   1.0319 1.498230 1.465553 
1 1 1   21   22   13 o   29.078   0.9184   8.5042   0.5339   8.7094   0.7512   8.2949   0.7589   29.435   1.2761   28.721   1.3212 0.7141972 1.836844 
1 1 1   21   22   14 o   32.270   0.7996   10.461   0.5156   10.523   0.7143   10.393   0.7449   32.374   1.1032   32.166   1.1579 0.2078476 1.599299 
1 1 1   21   22   15 o   9.2099   2.1395   0.8447   0.4543   0.8198   0.6180   0.8740   0.6703   9.0568   2.9637   9.3629   3.0865 -0.3061428 4.278979 
1 1 1   21   22   16 o   5.9910   1.8847  -0.2586   0.4650   0.0276   0.6122  -0.6487   0.7148   6.4088   2.7261   5.5733   2.6033 0.8354430 3.769464 
1 1 1   21   22   17 o   22.150   1.1032   4.9606   0.4872   5.0084   0.6658   4.9056   0.7150   22.274   1.4945   22.025   1.6231 0.2484455 2.206349 
1 1 1   21   22   18 o   12.506   1.8922   1.6697   0.4583   1.6162   0.6233   1.7327   0.6763   12.299   2.6126   12.714   2.7379 -0.4147930 3.784450 
1 1 1   21   22   19 o   44.658   0.6444   20.038   0.5751   20.577   0.8064   19.479   0.8205   45.274   0.8906   44.042   0.9315 1.231987 1.288732 
1 1 1   21   22   20 o   9.6422   1.9995   0.9420   0.4280   0.5586   0.5811   1.3965   0.6327   7.9140   2.8575   11.370   2.7976 -3.456386 3.999014 
1 1 1   21   22   21 o   19.665   1.0573   3.8950   0.4148   3.5769   0.5646   4.2680   0.6114   18.796   1.5018   20.534   1.4887 -1.737822 2.114610 
1 1 1   21   22   22 o   11.957   1.6803   1.5231   0.3924   1.7189   0.5386   1.3017   0.5728   12.943   2.0807   10.970   2.6390 1.972727 3.360546 
1 1 1   21   22   23 o   10.953   1.6738   1.2920   0.3546   1.3301   0.4772   1.2451   0.5300   11.174   2.2140   10.733   2.5109 0.4410124 3.347630 
1 1 1   21   22   24 o   8.6957   1.8113   0.8101   0.3361   0.8497   0.4571   0.7635   0.4961   8.8847   2.4793   8.5067   2.6412 0.3779545 3.622568 
1 1 1   21   22   25 o   21.765   0.7950   4.7744   0.3447   4.6781   0.4653   4.8917   0.5132   21.531   1.0805   22.000   1.1664 -0.4696465 1.590002 
1 1 1   21   22   26 o   16.897   0.9864   2.9055   0.3329   3.0071   0.4649   2.7986   0.4769   17.209   1.3508   16.585   1.4378 0.6242027 1.972771 
1 1 1   21   22   27 o   23.675   0.7188   5.6360   0.3378   5.4859   0.4484   5.8329   0.5137   23.324   0.9612   24.026   1.0690 -0.7026653 1.437600 
1 1 1   21   22   28 o   14.028   1.1037   2.0645   0.3017   2.3464   0.4041   1.7093   0.4535   15.183   1.3306   12.874   1.7613 2.309168 2.207402 
1 1 1   21   22   29 o   6.8072   1.6862   0.4501   0.2821   0.4247   0.3737   0.4837   0.4301   6.5948   2.3004   7.0195   2.4659 -0.4247293 3.372317 
1 1 1   21   22   30 o   23.202   0.6272   5.4383   0.2895   5.4408   0.3901   5.4352   0.4321   23.220   0.8399   23.184   0.9318 0.3603935E-01 1.254499 
1 1 1   21   22   31 o   10.479   1.2342   1.1634   0.2504   1.1874   0.3353   1.1330   0.3765   10.715   1.5646   10.242   1.9091 0.4725761 2.468316 
1 1 1   21   22   32 o   8.8033   1.4564   0.8478   0.2510   0.7803   0.3362   0.9329   0.3774   8.4169   2.0200   9.1898   2.0985 -0.7729597 2.912765 
1 1 1   21   22   33 o   8.0441   1.4317   0.7182   0.2300   0.7241   0.3142   0.7114   0.3375   8.0948   1.9592   7.9934   2.0883 0.1013875 2.863440 
1 1 1   21   22   34 o   17.032   0.7495   2.9534   0.2526   3.0276   0.3883   2.8990   0.3327   17.193   1.1292   16.871   0.9859 0.3218899 1.499025 
1 1 1   21   22   35 o   8.6807   1.1511   0.8158   0.1919   0.8012   0.2597   0.8335   0.2848   8.6153   1.5649   8.7460   1.6884 -0.1306696 2.302116 
1 1 1   21   22   36 o   6.4233   1.2954   0.4632   0.1752   0.5094   0.2352   0.4056   0.2626   6.7651   1.7310   6.0816   1.9277 0.6835103 2.590846 
1 1 1   21   22   37 o   4.2874   1.2583   0.0843   0.1783   0.1212   0.2469   0.0440   0.2577   4.4197   1.7908   4.1551   1.7682 0.2645884 2.516618 
1 1 1   21   22   38 o   5.5960   1.2550   0.3431   0.1583   0.2844   0.2159   0.4114   0.2329   5.1663   1.7519   6.0256   1.7975 -0.8592734 2.510020 
1 1 1   21   22   39 o   3.9397   1.1617   0.0708   0.1524   0.0906   0.2086   0.0481   0.2231   3.9901   1.6360   3.8893   1.6497 0.1007662 2.323350 
1 1 1   21   22   40 o   5.2083   1.1824   0.2992   0.1402   0.2395   0.1883   0.3732   0.2099   4.7320   1.6347   5.6846   1.7088 -0.9525871 2.364817 
1 1 1   21   22   41 o   15.409   0.4465   2.4437   0.1351   2.5563   0.1775   2.2887   0.2082   15.867   0.5592   14.951   0.6963 0.9155293 0.8930282 
1 1 1   21   22   42 o   8.0515   0.7863   0.6903   0.1261   0.6655   0.1698   0.7208   0.1884   7.9085   1.0732   8.1945   1.1493 -0.2860122 1.572518 
1 1 1   21   22   43 o   5.9155   1.0252   0.4032   0.1204   0.3386   0.1615   0.4841   0.1806   5.3746   1.4634   6.4565   1.4362 -1.081900 2.050468 
1 1 1   21   22   44 o   3.9199   1.0365   0.1352   0.1165   0.2486   0.1663   0.0259   0.1633   4.6169   1.5375   3.2229   1.3904 1.393985 2.072966 
1 1 1   21   22   45 o   3.0446   0.9314   0.0215   0.1028   0.0060   0.1344   0.0432   0.1595   2.8505   1.2457   3.2386   1.3850 -0.3880916 1.862756 
1 1 1   21   22   46 o   3.2811   0.9543   0.0811   0.1006   0.0743   0.1390   0.0887   0.1459   3.2180   1.3296   3.3442   1.3691 -0.1262195 1.908510 
1 1 1   21   22   47 o   3.5648   0.9690   0.1372   0.0967   0.1212   0.1284   0.1581   0.1470   3.4072   1.3196   3.7223   1.4193 -0.3151755 1.937937 
1 1 1   21   22   48 o   2.8787   0.8082   0.0363   0.0768  -0.0612   0.1040   0.1533   0.1140   2.1551   1.0014   3.6023   1.2689 -1.447164 1.616466 
1 1 1   21   22   49 o   2.5450   0.7669   0.0195   0.0708   0.0634   0.0968  -0.0310   0.1039   2.7993   1.1266   2.2908   1.0408 0.5084548 1.533829 
1 1 1   21   22   50 o   6.3546   0.4937   0.4287   0.0626   0.4342   0.0858   0.4226   0.0915   6.4125   0.6691   6.2967   0.7262 0.1158371 0.9874233 
1 1 1   21   22   51 o   6.3570   0.4501   0.4300   0.0563   0.4674   0.0755   0.3832   0.0844   6.7056   0.5630   6.0083   0.7025 0.6973119 0.9002168 
1 1 1   21   22   52 o   4.5570   0.6111   0.2311   0.0535   0.2158   0.0720   0.2499   0.0799   4.3946   0.8490   4.7194   0.8793 -0.3248296 1.222253 
1 1 1   21   22   53 o   3.6687   0.6707   0.1545   0.0494   0.1489   0.0669   0.1613   0.0733   3.6041   0.9241   3.7333   0.9723 -0.1292169 1.341357 
1 1 1   21   22   54 o   2.9690   0.6674   0.0934   0.0477   0.0439   0.0666   0.1454   0.0683   2.3829   0.9436   3.5551   0.9440 -1.172177 1.334707 
1 1 1   21   22   55 o   3.3321   0.6252   0.1259   0.0430   0.0968   0.0604   0.1560   0.0614   2.9404   0.9232   3.7238   0.8434 -0.7833149 1.250438 
1 1 1   21   22   56 f   1.7461   0.5612  -0.0282   0.0429  -0.0163   0.0626  -0.0388   0.0590   1.8455   0.8252   1.6466   0.7608 0.1989120 1.122400 
1 1 1   21   22   57 o   3.4129   0.6032   0.1329   0.0434   0.0743   0.0618   0.1901   0.0610   2.6673   0.9351   4.1584   0.7623 -1.491140 1.206449 
1 1 1   21   22   58 o   4.6012   0.5311   0.2286   0.0478   0.2109   0.0661   0.2480   0.0692   4.3744   0.7842   4.8280   0.7163 -0.4535422 1.062101 
1 1 1   21   23    0 o   26.886   0.9237   7.2990   0.6989   7.2990   0.6989   7.2990   0.6989   26.886   1.3063   26.886   1.3063 0.000000 0.000000 
1 1 1   21   23    1 o   38.365   0.7259   14.757   0.5567   15.452   0.7985   14.100   0.7764   39.244   1.0174   37.485   1.0357 1.759396 1.451756 
1 1 1   21   23    2 o   16.249   1.4909   2.6807   0.4830   2.4197   0.6783   2.9491   0.6878   15.436   2.1972   17.061   2.0157 -1.625835 2.981702 
1 1 1   21   23    3 o   44.609   0.7197   20.057   0.6388   21.174   0.8770   18.794   0.9325   45.948   0.9543   43.270   1.0775 2.677372 1.439382 
1 1 1   21   23    4 o   25.000   0.9994   6.3044   0.4986   6.6100   0.6947   5.9797   0.7161   25.633   1.3552   24.367   1.4693 1.265619 1.998848 
1 1 1   21   23    5 o   13.509   1.8288   1.9215   0.4757   1.8763   0.6528   1.9727   0.6946   13.346   2.5372   13.671   2.6345 -0.3248425 3.657551 
1 1 1   21   23    6 o   30.070   0.8571   9.0696   0.5146   8.7914   0.7042   9.3885   0.7540   29.578   1.1904   30.561   1.2335 -0.9824276 1.714224 
1 1 1   21   23    7 o   57.984   0.6415   33.773   0.7382   34.161   0.9875   33.281   1.1113   58.374   0.8458   57.595   0.9648 0.7790718 1.283062 
1 1 1   21   23    8 o   14.860   1.6838   2.3212   0.4704   1.5348   0.6501   3.1854   0.6815   11.992   2.7651   17.727   1.9222 -5.735377 3.367610 
1 1 1   21   23    9 o   25.085   1.0072   6.3451   0.5050   6.5824   0.7125   6.1056   0.7159   25.561   1.3937   24.609   1.4546 0.9513969 2.014484 
1 1 1   21   23   10 o   25.418   0.9713   6.5107   0.4938   6.5760   0.6982   6.4453   0.6984   25.547   1.3665   25.290   1.3808 0.2572327 1.942659 
1 1 1   21   23   11 o   8.2900   2.1222   0.5922   0.4589   0.4033   0.6489   0.7812   0.6491   7.6361   2.9646   8.9439   3.0373 -1.307836 4.244309 
1 1 1   21   23   12 o   7.4118   2.0475   0.3224   0.4519   0.5966   0.6405   0.0505   0.6378   8.2473   2.9979   6.5763   2.7894 1.671065 4.094909 
1 1 1   21   23   13 o   9.4014   2.0677   0.8639   0.4830   0.1675   0.7160   1.4453   0.6543   7.2246   3.0036   11.578   2.8425 -4.353459 4.135396 
1 1 1   21   23   14 o   18.994   1.2611   3.6645   0.4790   3.7137   0.6782   3.6155   0.6768   19.123   1.7732   18.865   1.7937 0.2578487 2.522179 
1 1 1   21   23   15 o   13.320   1.7672   1.8779   0.4566   1.4243   0.6388   2.3518   0.6529   11.483   2.8021   15.156   2.1540 -3.673087 3.534301 
1 1 1   21   23   16 o   31.792   0.8001   10.151   0.5070   9.8771   0.6853   10.482   0.7536   31.327   1.0939   32.258   1.1680 -0.9305496 1.600262 
1 1 1   21   23   17 o   27.394   0.7721   7.5528   0.4221   7.5123   0.5769   7.5995   0.6192   27.321   1.0557   27.467   1.1271 -0.1459560 1.544294 
1 1 1   21   23   18 o   18.538   1.0292   3.4749   0.3812   3.3311   0.5249   3.6354   0.5545   18.134   1.4472   18.942   1.4637 -0.8075619 2.058342 
1 1 1   21   23   19 o   39.891   0.5686   15.985   0.4531   16.050   0.6255   15.914   0.6571   39.980   0.7823   39.802   0.8254 0.1786575 1.137232 
1 1 1   21   23   20 o   10.338   1.6988   1.1464   0.3444   1.0260   0.4668   1.2902   0.5101   9.7402   2.4071   10.935   2.3978 -1.194754 3.397585 
1 1 1   21   23   21 f   7.4513   1.8168   0.5408   0.3283   0.5240   0.4503   0.5599   0.4798   7.3355   2.5283   7.5671   2.6096 -0.2316680 3.633544 
1 1 1   21   23   22 o   36.251   0.5485   13.226   0.3971   13.775   0.5547   12.650   0.5686   37.029   0.7490   35.473   0.8015 1.556377 1.096969 
1 1 1   21   23   23 o   22.529   0.7758   5.1304   0.3484   5.1445   0.4740   5.1138   0.5138   22.573   1.0499   22.486   1.1424 0.8713913E-01 1.551579 
1 1 1   21   23   24 o   8.4047   1.8141   0.7620   0.3340   0.8322   0.4526   0.6782   0.4949   8.7428   2.4760   8.0666   2.6521 0.6762781 3.628282 
1 1 1   21   23   25 o   29.385   0.6456   8.7088   0.3779   8.6998   0.5116   8.7197   0.5605   29.380   0.8707   29.391   0.9535 -0.1075554E-01 1.291199 
1 1 1   21   23   26 o   5.5363   1.6403   0.0799   0.3108   0.2236   0.4201  -0.0938   0.4618   5.9198   2.3612   5.1528   2.2774 0.7669611 3.280531 
1 1 1   21   23   27 o   13.732   1.1014   1.9787   0.2966   2.2052   0.3989   1.6989   0.4434   14.676   1.3591   12.788   1.7336 1.887355 2.202845 
1 1 1   21   23   28 o   33.282   0.5557   11.204   0.3670   11.443   0.4922   10.904   0.5506   33.703   0.7302   32.860   0.8378 0.8426552 1.111340 
1 1 1   21   23   29 o   12.206   1.1323   1.5003   0.2721   1.2678   0.3503   1.8546   0.4323   11.053   1.5844   13.358   1.6181 -2.305031 2.264632 
1 1 1   21   23   30 o   22.542   0.5876   5.1828   0.2626   5.6600   0.3605   4.6436   0.3833   23.677   0.7614   21.407   0.8952 2.269903 1.175178 
1 1 1   21   23   31 o   15.063   0.7260   2.3170   0.2168   2.3467   0.2895   2.2790   0.3272   15.193   0.9528   14.933   1.0956 0.2600050 1.451936 
1 1 1   21   23   32 o   8.8959   1.1859   0.8504   0.2023   0.7729   0.2699   0.9498   0.3055   8.4356   1.6590   9.3562   1.6950 -0.9205561 2.371727 
1 1 1   21   23   33 o   12.503   0.9184   1.5998   0.2254   1.7424   0.3603   1.5081   0.2890   12.919   1.3946   12.087   1.1955 0.8322916 1.836864 
1 1 1   21   23   34 o   18.558   0.5201   3.4991   0.1926   3.5807   0.2651   3.4080   0.2801   18.799   0.7052   18.318   0.7646 0.4800415 1.040169 
1 1 1   21   23   35 o   15.534   0.5765   2.4643   0.1785   2.4877   0.2436   2.4371   0.2624   15.627   0.7794   15.441   0.8497 0.1865282 1.153021 
1 1 1   21   23   36 o   15.653   0.5766   2.5214   0.1765   2.5854   0.2289   2.4273   0.2774   15.939   0.7180   15.368   0.9024 0.5717831 1.153212 
1 1 1   21   23   37 o   13.017   0.5809   1.7349   0.1502   1.7056   0.2005   1.7725   0.2268   12.910   0.7765   13.124   0.8642 -0.2148552 1.161835 
1 1 1   21   23   38 o   4.0186   1.1555   0.0975   0.1484   0.1721   0.2105   0.0236   0.2093   4.3853   1.6914   3.6519   1.5747 0.7334442 2.310970 
1 1 1   21   23   39 o   10.283   0.6400   1.1020   0.1308   1.1118   0.1762   1.0900   0.1953   10.358   0.8507   10.209   0.9565 0.1490726 1.280079 
1 1 1   21   23   40 o   4.3629   1.1073   0.2018   0.1229   0.2112   0.1663   0.1906   0.1824   4.4078   1.5347   4.3180   1.5965 0.8984184E-01 2.214514 
1 1 1   21   23   41 o   4.6518   1.0926   0.2481   0.1177   0.2541   0.1515   0.2390   0.1871   4.6916   1.4603   4.6120   1.6257 0.7955885E-01 2.185281 
1 1 1   21   23   42 o   13.860   0.4335   1.9754   0.1199   1.8804   0.1728   2.0635   0.1664   13.523   0.6390   14.197   0.5859 -0.6740446 0.8669686 
1 1 1   21   23   43 o   8.0701   0.5987   0.6899   0.0959   0.6964   0.1286   0.6818   0.1440   8.1419   0.7896   7.9984   0.9001 0.1434717 1.197317 
1 1 1   21   23   44 o   4.3651   0.9041   0.2233   0.0923   0.3425   0.1297   0.1009   0.1314   5.3849   1.2306   3.3453   1.3250 2.039605 1.808278 
1 1 1   21   23   45 o   3.2431   0.8966   0.1027   0.0842   0.1066   0.1143   0.0981   0.1247   3.2476   1.2476   3.2387   1.2880 0.8885622E-02 1.793208 
1 1 1   21   23   46 o   3.4136   0.9012   0.1294   0.0832   0.1475   0.1136   0.1084   0.1223   3.5533   1.2653   3.2739   1.2837 0.2793987 1.802440 
1 1 1   21   23   47 o   5.6382   0.7126   0.3649   0.0776   0.3885   0.1046   0.3361   0.1157   5.9524   0.8790   5.3240   1.1217 0.6284490 1.425102 
1 1 1   21   23   48 o   3.7979   0.8536   0.1742   0.0738   0.2030   0.1032   0.1441   0.1057   4.0846   1.1907   3.5113   1.2235 0.5733323 1.707260 
1 1 1   21   23   49 o   2.5900   0.7740   0.0326   0.0691   0.0229   0.0970   0.0425   0.0983   2.5187   1.0787   2.6613   1.1102 -0.1426692 1.547975 
1 1 1   21   23   50 o   4.3271   0.6697   0.2156   0.0577   0.2622   0.0797   0.1643   0.0837   4.9232   0.8094   3.7311   1.0673 1.192092 1.339440 
1 1 1   21   23   51 o   5.0924   0.5080   0.2774   0.0513   0.2914   0.0698   0.2609   0.0758   5.2557   0.6637   4.9291   0.7693 0.3266492 1.016047 
1 1 1   21   23   52 o   4.5118   0.5956   0.2228   0.0509   0.2063   0.0651   0.2487   0.0815   4.3266   0.7812   4.6970   0.8993 -0.3703833 1.191179 
1 1 1   21   23   53 f   2.3075   0.6582   0.0341   0.0475   0.0534   0.0673   0.0150   0.0670   2.4797   0.9563   2.1353   0.9047 0.3444016 1.316415 
1 1 1   21   23   54 o   6.2611   0.3441   0.4003   0.0428   0.4344   0.0649   0.3740   0.0570   6.4901   0.5001   6.0321   0.4728 0.4579558 0.6882259 
1 1 1   21   23   55 o   2.8918   0.6107   0.0921   0.0393   0.0625   0.0551   0.1227   0.0560   2.4867   0.8818   3.2969   0.8452 -0.8102460 1.221418 
1 1 1   21   23   56 o   1.7273   0.5423  -0.0122   0.0377   0.0003   0.0499  -0.0289   0.0575   1.7710   0.7664   1.6836   0.7675 0.8742869E-01 1.084644 
1 1 1   21   24    0 o   64.342   0.5584   41.480   1.0159   41.480   1.0159   41.480   1.0159   64.342   0.7897   64.342   0.7897 0.000000 0.000000 
1 1 1   21   24    1 o   33.620   0.7550   11.381   0.5052   11.528   0.6839   11.204   0.7495   33.870   1.0097   33.371   1.1229 0.4985771 1.510080 
1 1 1   21   24    2 o   30.903   0.7720   9.5954   0.4768   9.3882   0.6585   9.8236   0.6912   30.555   1.0776   31.250   1.1059 -0.6957512 1.544040 
1 1 1   21   24    3 o   41.614   0.6366   17.392   0.5296   17.916   0.7475   16.863   0.7504   42.248   0.8846   40.981   0.9155 1.266434 1.273102 
1 1 1   21   24    4 o   24.209   0.9453   5.9179   0.4572   5.6881   0.6522   6.1401   0.6411   23.740   1.3735   24.677   1.2991 -0.9372234 1.890543 
1 1 1   21   24    5 o   9.7030   2.0328   0.9942   0.4236   0.8725   0.5905   1.1233   0.6081   9.1702   2.8888   10.236   2.8607 -1.065710 4.065554 
1 1 1   21   24    6 o   7.1990   1.9908   0.3466   0.4158   0.3690   0.5785   0.3226   0.5979   7.2347   2.8012   7.1633   2.8296 0.7139254E-01 3.981612 
1 1 1   21   24    7 o   15.934   1.3383   2.6041   0.4232   2.8611   0.5857   2.3232   0.6123   16.784   1.7447   15.083   2.0297 1.700665 2.676499 
1 1 1   21   24    8 o   9.7679   1.9466   1.0200   0.3953   1.0228   0.5327   1.0165   0.5896   9.7694   2.6568   9.7663   2.8458 0.3090858E-02 3.893201 
1 1 1   21   24    9 o   13.595   1.5607   1.9784   0.4023   2.3444   0.5467   1.5465   0.5939   15.179   1.8010   12.011   2.5496 3.167668 3.121486 
1 1 1   21   24   10 o   17.279   1.1380   3.0372   0.3921   3.1870   0.5438   2.8749   0.5660   17.736   1.5329   16.823   1.6824 0.9133186 2.275988 
1 1 1   21   24   11 o   19.792   0.9983   3.9553   0.3948   3.7784   0.5443   4.1517   0.5735   19.326   1.4082   20.258   1.4155 -0.9312172 1.996643 
1 1 1   21   24   12 o   14.310   1.3728   2.1154   0.3888   2.3464   0.5351   1.8570   0.5659   15.174   1.7633   13.446   2.1045 1.728229 2.745556 
1 1 1   21   24   13 o   40.553   0.6177   16.511   0.5002   16.797   0.7309   16.258   0.6860   40.878   0.8940   40.227   0.8526 0.6511917 1.235372 
1 1 1   21   24   14 o   8.1846   1.9153   0.6611   0.3738   0.4359   0.5246   0.8933   0.5326   7.2294   2.7003   9.1399   2.7170 -1.910485 3.830648 
1 1 1   21   24   15 o   34.546   0.6368   12.003   0.4398   12.421   0.6253   11.594   0.6188   35.143   0.8896   33.948   0.9114 1.194527 1.273614 
1 1 1   21   24   16 o   18.532   1.0715   3.5068   0.3938   3.5994   0.5279   3.3906   0.5912   18.832   1.4016   18.232   1.6212 0.5996742 2.143050 
1 1 1   21   24   17 o   19.495   1.0078   3.8644   0.3921   3.5554   0.5511   4.1812   0.5580   18.694   1.4740   20.296   1.3748 -1.601257 2.015597 
1 1 1   21   24   18 o   9.2591   1.8390   0.9291   0.3603   1.1457   0.5111   0.7152   0.5080   10.240   2.5115   8.2779   2.6869 1.962497 3.677922 
1 1 1   21   24   19 o   40.354   0.5621   16.375   0.4536   16.556   0.6442   16.196   0.6390   40.576   0.7938   40.132   0.7961 0.4444656 1.124205 
1 1 1   21   24   20 o   12.869   1.4373   1.7219   0.3696   1.7554   0.5155   1.6865   0.5303   13.010   1.9811   12.728   2.0829 0.2817993 2.874617 
1 1 1   21   24   21 o   21.398   0.7658   4.6460   0.3263   4.7891   0.4459   4.4810   0.4789   21.767   1.0243   21.029   1.1386 0.7381573 1.531557 
1 1 1   21   24   22 o   10.741   1.4443   1.2665   0.2976   1.4922   0.3995   0.9851   0.4461   12.030   1.6605   9.4526   2.3636 2.577491 2.888542 
1 1 1   21   24   23 o   19.623   0.8270   3.8812   0.3224   3.6349   0.4269   4.2080   0.4917   18.916   1.1285   20.330   1.2093 -1.413240 1.654083 
1 1 1   21   24   24 f   10.846   1.3741   1.3192   0.2797   1.6210   0.3724   0.9289   0.4235   12.548   1.4838   9.1432   2.3132 3.404898 2.748202 
1 1 1   21   24   25 o   24.315   0.6325   5.9836   0.3073   6.0866   0.4268   5.8729   0.4427   24.539   0.8697   24.090   0.9188 0.4496193 1.265087 
1 1 1   21   24   26 o   15.031   0.9363   2.3631   0.2756   2.7728   0.3793   1.9045   0.4012   16.486   1.1502   13.576   1.4778 2.910397 1.872687 
1 1 1   21   24   27 o   4.7455   1.4111   0.0621   0.2290   0.1276   0.3106  -0.0158   0.3390   4.9198   2.0032   4.5712   1.9880 0.3485179 2.822234 
1 1 1   21   24   28 o   15.169   0.8226   2.4000   0.2445   2.6508   0.3267   2.0812   0.3684   16.130   1.0129   14.209   1.2965 1.921428 1.645227 
1 1 1   21   24   29 o   17.399   0.6741   3.0934   0.2327   3.1836   0.3128   2.9817   0.3482   17.706   0.8834   17.092   1.0185 0.6136227 1.348248 
1 1 1   21   24   30 o   8.7063   1.2245   0.8538   0.2058   1.0549   0.2777   0.6087   0.3066   10.062   1.3802   7.3506   2.0229 2.711341 2.448905 
1 1 1   21   24   31 o   6.3207   1.4077   0.4443   0.1987   0.4649   0.2709   0.4203   0.2924   6.4454   1.9420   6.1959   2.0385 0.2495174 2.815488 
1 1 1   21   24   32 o   10.187   1.2103   1.2112   0.2244   0.8823   0.3582   1.4238   0.2879   8.7007   2.0828   11.674   1.2333 -2.972891 2.420572 
1 1 1   21   24   33 o   5.3432   1.3065   0.2946   0.1805   0.4286   0.2403   0.1207   0.2737   6.1412   1.8246   4.5453   1.8703 1.595885 2.612911 
1 1 1   21   24   34 o   15.504   0.5449   2.4563   0.1677   2.4617   0.2240   2.4495   0.2529   15.544   0.7205   15.464   0.8177 0.7983971E-01 1.089851 
1 1 1   21   24   35 o   4.9100   1.2614   0.2507   0.1599   0.2900   0.2011   0.1831   0.2637   5.1152   1.6906   4.7049   1.8727 0.4102783 2.522890 
1 1 1   21   24   36 o   8.2247   0.8664   0.7188   0.1415   0.6825   0.1877   0.7666   0.2155   8.0088   1.1717   8.4406   1.2765 -0.4317751 1.732743 
1 1 1   21   24   37 o   9.3623   0.7369   0.9418   0.1348   1.1296   0.1873   0.7401   0.1941   10.411   0.8994   8.3132   1.1675 2.098192 1.473788 
1 1 1   21   24   38 o   9.4882   0.6493   0.9405   0.1230   0.8831   0.1677   1.0072   0.1808   9.1787   0.9135   9.7976   0.9229 -0.6188908 1.298560 
1 1 1   21   24   39 o   8.6851   0.6665   0.8054   0.1142   0.9261   0.1587   0.6759   0.1643   9.4138   0.8428   7.9563   1.0328 1.457436 1.333064 
1 1 1   21   24   40 o   5.4763   0.9505   0.3565   0.1047   0.4225   0.1417   0.2771   0.1553   6.1161   1.2015   4.8366   1.4732 1.279427 1.901044 
1 1 1   21   24   41 o   3.6083   0.9672   0.1283   0.0956   0.1171   0.1286   0.1421   0.1430   3.4862   1.3282   3.7304   1.4063 -0.2442617 1.934392 
1 1 1   21   24   42 o   4.8426   0.9135   0.2880   0.0918   0.3399   0.1233   0.2234   0.1376   5.3946   1.1756   4.2905   1.3985 1.104084 1.826966 
1 1 1   21   24   43 o   2.7750   0.8375   0.0139   0.0852  -0.0578   0.1161   0.0973   0.1253   2.3142   1.0686   3.2358   1.2898 -0.9216321 1.674967 
1 1 1   21   24   44 o   5.8811   0.6662   0.3825   0.0782   0.3595   0.1062   0.4097   0.1155   5.6950   0.9326   6.0672   0.9516 -0.3722348 1.332406 
1 1 1   21   24   45 o   3.4708   0.8556   0.1393   0.0743   0.1701   0.1022   0.1048   0.1081   3.7566   1.2036   3.1850   1.2164 0.5716357 1.711249 
1 1 1   21   24   46 o   2.9205   0.8082   0.0750   0.0690   0.0474   0.0936   0.1077   0.1020   2.6560   1.0936   3.1849   1.1904 -0.5288887 1.616439 
1 1 1   21   24   47 o   6.6115   0.4726   0.4623   0.0622   0.4722   0.0850   0.4508   0.0914   6.7054   0.6340   6.5176   0.7011 0.1878223 0.9452367 
1 1 1   21   24   48 o   2.8655   0.7808   0.0775   0.0633   0.0698   0.0878   0.0857   0.0913   2.7862   1.0886   2.9449   1.1197 -0.1586719 1.561678 
1 1 1   21   24   49 o   5.7744   0.4954   0.3541   0.0572   0.3633   0.0802   0.3445   0.0815   5.8591   0.6845   5.6898   0.7164 0.1692142 0.9908001 
1 1 1   21   24   50 o   2.8401   0.7132   0.0695   0.0569  -0.0046   0.0801   0.1450   0.0809   2.1618   0.9529   3.5185   1.0615 -1.356703 1.426477 
1 1 1   21   24   51 f   6.0252   0.4087   0.3796   0.0482   0.2871   0.0667   0.4808   0.0697   5.2267   0.6380   6.8237   0.5108 -1.596999 0.8173136 
1 1 1   21   24   52 o   3.2324   0.6763   0.1131   0.0479   0.0746   0.0629   0.1661   0.0738   2.6760   0.9427   3.7888   0.9699 -1.112778 1.352581 
1 1 1   21   24   53 o   2.6457   0.6337   0.0668   0.0432   0.0207   0.0600   0.1163   0.0621   2.0962   0.8703   3.1951   0.9214 -1.098934 1.267483 
1 1 1   21   24   54 f   1.7856   0.5593  -0.0167   0.0407  -0.0471   0.0579   0.0130   0.0573   1.5801   0.7391   1.9910   0.8397 -0.4109510 1.118642 
1 1 1   21   25    0 o   37.006   0.5724   13.744   0.5985   13.744   0.5985   13.744   0.5985   37.006   0.8095   37.006   0.8095 0.000000 0.000000 
1 1 1   21   25    1 o   15.649   1.2119   2.5054   0.3764   2.8809   0.5358   2.1394   0.5289   16.832   1.5917   14.466   1.8280 2.365251 2.423848 
1 1 1   21   25    2 o   44.638   0.5721   20.034   0.5102   20.575   0.7107   19.459   0.7327   45.266   0.7851   44.010   0.8325 1.255810 1.144254 
1 1 1   21   25    3 o   10.823   1.7139   1.2540   0.3655   0.9120   0.5007   1.6441   0.5347   9.2065   2.6033   12.440   2.2298 -3.233413 3.427699 
1 1 1   21   25    4 o   21.942   0.8734   4.8576   0.3830   4.6949   0.5280   5.0382   0.5563   21.557   1.2247   22.327   1.2457 -0.7701759 1.746879 
1 1 1   21   25    5 o   11.063   1.7090   1.3239   0.3686   1.1005   0.5203   1.5491   0.5222   10.069   2.5736   12.057   2.2493 -1.988114 3.417985 
1 1 1   21   25    6 o   17.384   1.0536   3.0657   0.3660   2.9715   0.5051   3.1699   0.5311   17.106   1.4765   17.662   1.5034 -0.5567074 2.107245 
1 1 1   21   25    7 o   14.727   1.2129   2.2111   0.3568   2.1341   0.4899   2.2982   0.5207   14.458   1.6941   14.996   1.7363 -0.5379124 2.425821 
1 1 1   21   25    8 o   15.557   1.3657   2.6888   0.3818   3.3910   0.5062   1.7620   0.5816   18.284   1.3844   12.829   2.3545 5.454724 2.731317 
1 1 1   21   25    9 o   6.1282   1.7010   0.1344   0.3375   0.5211   0.4644  -0.2981   0.4912   7.3589   2.5646   4.8975   2.2353 2.461391 3.402055 
1 1 1   21   25   10 o   29.683   0.6559   8.8438   0.3888   8.3358   0.5328   9.4224   0.5686   28.774   0.9258   30.592   0.9293 -1.817289 1.311785 
1 1 1   21   25   11 o   7.2794   1.8028   0.5040   0.3285   0.6284   0.4503   0.3625   0.4804   7.7986   2.5295   6.7602   2.5694 1.038401 3.605538 
1 1 1   21   25   12 o   29.199   0.6370   8.5952   0.3712   8.7779   0.5118   8.3925   0.5392   29.534   0.8664   28.864   0.9340 0.6702099 1.273990 
1 1 1   21   25   13 f   30.028   0.6299   9.0756   0.3781   9.4855   0.5404   8.6823   0.5293   30.695   0.8803   29.362   0.9014 1.333099 1.259900 
1 1 1   21   25   14 o   59.760   0.4826   35.851   0.5766   35.425   0.8019   36.307   0.8296   59.396   0.6750   60.125   0.6899 -0.7298241 0.9651993 
1 1 1   21   25   15 o   27.910   0.6250   7.8574   0.3481   8.0016   0.4786   7.6954   0.5071   28.190   0.8489   27.630   0.9176 0.5605907 1.250059 
1 1 1   21   25   16 o   15.573   1.0658   2.5252   0.3257   2.8465   0.4408   2.1391   0.4832   16.724   1.3178   14.421   1.6754 2.303398 2.131622 
1 1 1   21   25   17 o   12.599   1.3996   1.6856   0.3388   2.0421   0.4847   1.3449   0.4738   14.063   1.7232   11.135   2.2059 2.928041 2.799169 
1 1 1   21   25   18 o   6.4568   1.7437   0.2981   0.3279   0.5439   0.4607   0.0459   0.4668   7.3523   2.5552   5.5613   2.3735 1.790998 3.487441 
1 1 1   21   25   19 o   27.750   0.7080   7.7767   0.3923   7.1892   0.5399   8.4340   0.5710   26.639   1.0133   28.862   0.9891 -2.223028 1.416057 
1 1 1   21   25   20 o   18.195   0.9255   3.3889   0.3365   3.5356   0.4756   3.2418   0.4762   18.599   1.2785   17.791   1.3384 0.8079090 1.850937 
1 1 1   21   25   21 o   13.863   1.2269   2.0100   0.3387   1.8170   0.4814   2.1993   0.4767   13.171   1.8275   14.555   1.6375 -1.384418 2.453813 
1 1 1   21   25   22 o   6.6571   1.7605   0.4001   0.3176   0.4702   0.4458   0.3278   0.4527   6.9328   2.5030   6.3814   2.4765 0.5513697 3.521080 
1 1 1   21   25   23 o   6.8893   1.6260   0.5015   0.2638   0.4490   0.3771   0.5519   0.3692   6.6397   2.3111   7.1389   2.2879 -0.4991608 3.252053 
1 1 1   21   25   24 f   9.8943   1.3302   1.0684   0.2537   1.0650   0.3555   1.0718   0.3622   9.8837   1.8663   9.9048   1.8960 -0.2111053E-01 2.660440 
1 1 1   21   25   25 o   6.8814   1.4569   0.5209   0.2186   0.6141   0.3077   0.4259   0.3105   7.4243   2.0192   6.3385   2.1008 1.085816 2.913849 
1 1 1   21   25   26 o   8.9639   1.1977   0.9007   0.2050   1.1423   0.2790   0.6172   0.3023   10.500   1.3287   7.4274   1.9931 3.073028 2.395378 
1 1 1   21   25   27 o   11.507   0.8545   1.3644   0.1957   1.3341   0.2628   1.4020   0.2931   11.381   1.1548   11.634   1.2598 -0.2537737 1.709013 
1 1 1   21   25   28 o   4.7434   1.3147   0.1599   0.1871   0.2591   0.2545   0.0435   0.2758   5.1913   1.8895   4.2954   1.8286 0.8959002 2.629465 
1 1 1   21   25   29 o   6.1489   1.3178   0.4180   0.1762   0.3476   0.2368   0.5055   0.2639   5.6400   1.8346   6.6577   1.8922 -1.017735 2.635603 
1 1 1   21   25   30 o   8.0447   1.1099   0.7307   0.1726   0.9064   0.2367   0.5315   0.2521   9.2792   1.2756   6.8102   1.8168 2.468968 2.219901 
1 1 1   21   25   31 o   8.3817   1.0396   0.7727   0.1666   1.0200   0.2409   0.5460   0.2307   9.8407   1.2240   6.9227   1.6807 2.917958 2.079181 
1 1 1   21   25   32 o   14.504   0.5360   2.1480   0.1550   2.1046   0.2101   2.2000   0.2296   14.354   0.7317   14.654   0.7835 -0.2994051 1.072011 
1 1 1   21   25   33 o   3.8989   1.1337   0.0898   0.1422   0.1041   0.1938   0.0729   0.2095   3.9257   1.5882   3.8721   1.6182 0.5366540E-01 2.267361 
1 1 1   21   25   34 o   5.0783   1.2122   0.2936   0.1456   0.3157   0.1873   0.2597   0.2316   5.2317   1.6227   4.9249   1.8014 0.3068447 2.424493 
1 1 1   21   25   35 o   11.581   0.5963   1.4024   0.1367   1.4703   0.1838   1.3183   0.2045   11.933   0.7703   11.229   0.9105 0.7038574 1.192648 
1 1 1   21   25   36 o   5.5198   1.0511   0.3406   0.1268   0.1765   0.1701   0.5455   0.1901   4.1615   1.5411   6.8781   1.4297 -2.716597 2.102187 
1 1 1   21   25   37 o   8.0439   0.7445   0.6950   0.1194   0.7065   0.1639   0.6820   0.1744   8.1384   1.0071   7.9494   1.0967 0.1889491 1.488906 
1 1 1   21   25   38 o   8.7753   0.6442   0.8173   0.1118   0.8170   0.1479   0.8177   0.1708   8.8120   0.8394   8.7387   0.9774 0.7328320E-01 1.288376 
1 1 1   21   25   39 o   4.6906   1.0094   0.2633   0.1054   0.3357   0.1524   0.1971   0.1458   5.2546   1.4178   4.1267   1.4373 1.127896 2.018868 
1 1 1   21   25   40 o   6.6166   0.7619   0.5212   0.0920   0.7053   0.1264   0.3138   0.1342   8.1524   0.7753   5.0809   1.3119 3.071499 1.523878 
1 1 1   21   25   41 o   4.4937   0.8904   0.2449   0.0866   0.1631   0.1187   0.3376   0.1265   3.7079   1.2961   5.2795   1.2211 -1.571690 1.780769 
1 1 1   21   25   42 o   3.5092   0.9182   0.1403   0.0869   0.1691   0.1144   0.1009   0.1336   3.7421   1.2750   3.2762   1.3217 0.4658196 1.836401 
1 1 1   21   25   43 f   3.7117   0.8803   0.1659   0.0776   0.1852   0.1073   0.1447   0.1123   3.8957   1.2317   3.5278   1.2579 0.3678634 1.760514 
1 1 1   21   25   44 o   2.8863   0.8183   0.0700   0.0721   0.0847   0.1004   0.0543   0.1036   2.9874   1.1651   2.7852   1.1494 0.2022016 1.636576 
1 1 1   21   25   45 o   2.7658   0.7700   0.0535   0.0668   0.1163   0.0942  -0.0103   0.0949   3.2335   1.1521   2.2982   1.0219 0.9353597 1.540045 
1 1 1   21   25   46 o   9.0415   0.3650   0.8365   0.0655   0.9068   0.1006   0.7849   0.0862   9.3553   0.5375   8.7277   0.4939 0.6276722 0.7299725 
1 1 1   21   25   47 o   4.5887   0.6181   0.2336   0.0555   0.2086   0.0773   0.2603   0.0799   4.2744   0.9297   4.9029   0.8146 -0.6285324 1.236131 
1 1 1   21   25   48 f   2.2249   0.6731   0.0034   0.0557   0.0476   0.0766  -0.0461   0.0811   2.5100   1.0056   1.9398   0.8948 0.5702183 1.346107 
1 1 1   21   25   49 o   3.1393   0.7152   0.1118   0.0510   0.1129   0.0730   0.1108   0.0711   3.1522   1.0184   3.1264   1.0045 0.2576804E-01 1.430432 
1 1 1   21   25   50 o   2.3601   0.6736   0.0287   0.0510  -0.0104   0.0701   0.0729   0.0744   1.9934   0.8834   2.7269   1.0172 -0.7335516 1.347252 
1 1 1   21   25   51 f   4.4547   0.5094   0.2159   0.0437   0.1819   0.0628   0.2479   0.0608   4.0477   0.8040   4.8618   0.6258 -0.8141236 1.018817 
1 1 1   21   25   52 o   3.0769   0.6695   0.1089   0.0452   0.1204   0.0563   0.0882   0.0757   3.2646   0.8524   2.8893   1.0325 0.3753424 1.338938 
1 1 1   21   25   53 o   1.9365   0.5931   0.0018   0.0423   0.0011   0.0594   0.0026   0.0604   1.9233   0.8341   1.9496   0.8433 -0.2627373E-01 1.186183 
1 1 1   21   26    0 o   8.1396   2.1125   0.9073   0.4478   0.9073   0.4478   0.9073   0.4478   8.1396   2.9875   8.1396   2.9875 0.000000 0.000000 
1 1 1   21   26    1 o   51.255   0.5001   26.409   0.5122   27.026   0.7149   25.759   0.7341   51.876   0.6890   50.634   0.7249 1.242229 1.000139 
1 1 1   21   26    2 o   28.009   0.6397   7.9071   0.3582   7.7349   0.5110   8.0734   0.5021   27.705   0.9223   28.313   0.8867 -0.6079845 1.279352 
1 1 1   21   26    3 o   22.996   0.7958   5.3670   0.3641   5.5568   0.4960   5.1452   0.5362   23.454   1.0574   22.538   1.1896 0.9154930 1.591651 
1 1 1   21   26    4 o   16.247   1.0336   2.6883   0.3357   2.5815   0.4655   2.8041   0.4844   15.911   1.4629   16.583   1.4607 -0.6721878 2.067254 
1 1 1   21   26    5 o   14.431   1.1729   2.1419   0.3367   1.8870   0.4747   2.4002   0.4778   13.543   1.7523   15.319   1.5595 -1.775774 2.345778 
1 1 1   21   26    6 o   19.918   0.8536   4.0233   0.3399   4.0540   0.4743   3.9908   0.4872   20.001   1.1858   19.835   1.2281 0.1662598 1.707138 
1 1 1   21   26    7 o   20.335   0.8015   4.1915   0.3254   4.2782   0.4505   4.0969   0.4706   20.564   1.0954   20.107   1.1703 0.4569302 1.602991 
1 1 1   21   26    8 o   23.797   0.7073   5.7208   0.3363   5.7402   0.4664   5.6998   0.4854   23.844   0.9780   23.750   1.0220 0.9445000E-01 1.414563 
1 1 1   21   26    9 o   6.6517   1.7161   0.3641   0.3207   0.6335   0.4208  -0.0092   0.4953   7.7233   2.4392   5.5800   2.4145 2.143354 3.432177 
1 1 1   21   26   10 o   27.621   0.6098   7.6889   0.3368   7.5748   0.4710   7.8084   0.4818   27.412   0.8590   27.830   0.8657 -0.4177513 1.219590 
1 1 1   21   26   11 f   10.722   1.4346   1.2366   0.2961   1.2092   0.4069   1.2674   0.4317   10.605   1.9916   10.839   2.0655 -0.2335882 2.869284 
1 1 1   21   26   12 o   5.3421   1.5756   0.0641   0.2878   0.2457   0.4051  -0.1211   0.4090   5.9276   2.3330   4.7566   2.1184 1.171017 3.151264 
1 1 1   21   26   13 o   6.7719   1.7436   0.4271   0.3062   0.3907   0.4218   0.4676   0.4453   6.5734   2.4282   6.9705   2.5030 -0.3971758 3.487243 
1 1 1   21   26   14 o   21.645   0.8112   4.7160   0.3493   4.2242   0.4669   5.3413   0.5264   20.377   1.1457   22.913   1.1488 -2.535599 1.622436 
1 1 1   21   26   15 f   18.955   0.8591   3.6757   0.3229   3.7487   0.4323   3.5837   0.4858   19.195   1.1261   18.716   1.2978 0.4796352 1.718221 
1 1 1   21   26   16 o   25.406   0.7097   6.6126   0.3499   6.8381   0.4484   6.2617   0.5593   26.013   0.8619   24.800   1.1277 1.212618 1.419315 
1 1 1   21   26   17 o   27.180   0.6056   7.4646   0.3274   7.4336   0.4404   7.5030   0.4896   27.132   0.8116   27.228   0.8991 -0.9617805E-01 1.211223 
1 1 1   21   26   18 o   5.9472   1.5633   0.3113   0.2531   0.4135   0.3384   0.1817   0.3812   6.3790   2.1926   5.5154   2.2291 0.8636575 3.126699 
1 1 1   21   26   19 o   7.0105   1.5255   0.5132   0.2399   0.3471   0.3212   0.7229   0.3609   5.9775   2.1277   8.0436   2.1866 -2.066114 3.050962 
1 1 1   21   26   20 f   10.539   1.0765   1.1524   0.2260   1.1080   0.3039   1.2072   0.3380   10.327   1.4714   10.751   1.5718 -0.4239817 2.153084 
1 1 1   21   26   21 o   7.7542   1.4406   0.6778   0.2286   0.7848   0.3136   0.5565   0.3340   8.4219   1.9061   7.0866   2.1605 1.335288 2.881156 
1 1 1   21   26   22 o   6.7214   1.4934   0.4966   0.2235   0.5079   0.3093   0.4843   0.3234   6.7811   2.0815   6.6617   2.1420 0.1194167 2.986716 
1 1 1   21   26   23 o   11.753   0.9242   1.4601   0.2112   1.8133   0.2961   1.0942   0.3014   13.286   1.1144   10.219   1.4746 3.066624 1.848326 
1 1 1   21   26   24 o   4.2113   1.2743   0.0045   0.1966   0.1300   0.2744  -0.1279   0.2818   4.6535   1.8870   3.7692   1.7129 0.8842795 2.548550 
1 1 1   21   26   25 o   10.135   1.0468   1.0907   0.2098   1.0818   0.3201   1.0974   0.2779   10.054   1.5917   10.217   1.3601 -0.1629839 2.093649 
1 1 1   21   26   26 o   8.3260   1.1733   0.7664   0.1916   0.9064   0.2730   0.6306   0.2688   9.2160   1.4813   7.4361   1.8199 1.779931 2.346549 
1 1 1   21   26   27 o   4.6817   1.2740   0.1285   0.1853   0.3572   0.2634  -0.0956   0.2607   5.7038   1.9348   3.6595   1.6578 2.044341 2.547908 
1 1 1   21   26   28 o   6.8380   1.2590   0.5394   0.1737   0.5507   0.2515   0.5291   0.2402   6.8977   1.8029   6.7784   1.7577 0.1192846 2.517965 
1 1 1   21   26   29 o   8.6720   0.9106   0.8225   0.1511   0.9329   0.2065   0.6953   0.2217   9.4341   1.0944   7.9099   1.4556 1.524137 1.821135 
1 1 1   21   26   30 o   4.5397   1.1430   0.1677   0.1418   0.0111   0.1892   0.3682   0.2141   3.4449   1.4915   5.6345   1.7324 -2.189641 2.285958 
1 1 1   21   26   31 o   5.7323   1.1125   0.3857   0.1351   0.4788   0.1851   0.2795   0.1977   6.4790   1.4629   4.9856   1.6764 1.493429 2.224979 
1 1 1   21   26   32 o   4.7153   1.1322   0.2481   0.1272   0.2451   0.1720   0.2518   0.1890   4.6776   1.5635   4.7531   1.6380 -0.7550240E-01 2.264348 
1 1 1   21   26   33 o   10.478   0.5944   1.1565   0.1230   1.2815   0.1680   1.0124   0.1805   11.135   0.7545   9.8207   0.9188 1.314397 1.188867 
1 1 1   21   26   34 o   9.7974   0.5928   1.0086   0.1154   1.0748   0.1581   0.9331   0.1688   10.173   0.7769   9.4216   0.8956 0.7517023 1.185591 
1 1 1   21   26   35 f   12.002   0.4558   1.4784   0.1088   1.4460   0.1456   1.5193   0.1637   11.870   0.6131   12.134   0.6745 -0.2641926 0.9115521 
1 1 1   21   26   36 f   3.5101   0.9946   0.1018   0.1062   0.0904   0.1489   0.1135   0.1516   3.4309   1.3905   3.5894   1.4225 -0.1584766 1.989258 
1 1 1   21   26   37 o   3.7904   0.9744   0.1546   0.0999   0.2187   0.1348   0.0763   0.1489   4.2722   1.3836   3.3087   1.3722 0.9635572 1.948727 
1 1 1   21   26   38 o   2.8907   0.8858   0.0251   0.0944   0.0049   0.1286   0.0486   0.1389   2.7374   1.2069   3.0440   1.2968 -0.3065970 1.771585 
1 1 1   21   26   39 o   4.6960   0.8328   0.2740   0.0933   0.4368   0.1265   0.0798   0.1382   6.2204   1.0169   3.1717   1.3191 3.048705 1.665560 
1 1 1   21   26   40 o   7.0235   0.6287   0.5391   0.0880   0.4813   0.1202   0.6059   0.1292   6.6048   0.9097   7.4422   0.8681 -0.8374348 1.257425 
1 1 1   21   26   41 o   2.2365   0.7423  -0.1061   0.0852  -0.1823   0.1151  -0.0140   0.1266   1.8780   0.9184   2.5950   1.1665 -0.7169503 1.484675 
1 1 1   21   26   42 f   5.7510   0.6878   0.3762   0.0764   0.4043   0.1037   0.3431   0.1128   6.0891   0.8518   5.4129   1.0800 0.6761842 1.375532 
1 1 1   21   26   43 o   4.9868   0.7924   0.2952   0.0758   0.2940   0.0975   0.2971   0.1207   5.0544   0.9999   4.9191   1.2295 0.1352825 1.584743 
1 1 1   21   26   44 o   3.1977   0.8000   0.1107   0.0665   0.1543   0.0916   0.0621   0.0967   3.6063   1.1380   2.7892   1.1248 0.8170719 1.600031 
1 1 1   21   26   45 o   4.3178   0.7477   0.2200   0.0641   0.2335   0.0893   0.2056   0.0922   4.4782   1.0200   4.1575   1.0935 0.3207903 1.495424 
1 1 1   21   26   46 o   4.0872   0.7220   0.1964   0.0591   0.2171   0.0816   0.1736   0.0857   4.3446   0.9642   3.8297   1.0750 0.5149384 1.444097 
1 1 1   21   26   47 o   2.9909   0.7421   0.0940   0.0573   0.1339   0.0794   0.0505   0.0828   3.3938   1.0571   2.5879   1.0418 0.8058479 1.484236 
1 1 1   21   26   48 o   2.3101   0.6718   0.0082   0.0553   0.0789   0.0773  -0.0655   0.0790   2.8044   1.0389   1.8157   0.8520 0.9887015 1.343635 
1 1 1   21   26   49 o   5.6118   0.4241   0.3272   0.0461   0.4450   0.0685   0.2296   0.0623   6.5603   0.5221   4.6634   0.6683 1.896910 0.8481024 
1 1 1   21   26   50 o   3.2472   0.6841   0.1196   0.0477   0.1053   0.0644   0.1370   0.0710   3.0530   0.9525   3.4414   0.9823 -0.3884344 1.368261 
1 1 1   21   26   51 o   1.8010   0.5721  -0.0200   0.0433  -0.0108   0.0607  -0.0294   0.0616   1.8554   0.8222   1.7465   0.7956 0.1089467 1.144145 
1 1 1   21   27    0 o   14.709   1.0739   2.2635   0.4382   2.2635   0.4382   2.2635   0.4382   14.709   1.5187   14.709   1.5187 0.000000 0.000000 
1 1 1   21   27    1 o   23.460   0.6705   5.5738   0.3143   5.4315   0.4511   5.7079   0.4380   23.161   0.9739   23.759   0.9218 -0.5974102 1.340962 
1 1 1   21   27    2 o   13.439   1.0808   1.8625   0.2899   1.7170   0.4069   2.0125   0.4132   12.893   1.5780   13.986   1.4773 -1.093020 2.161585 
1 1 1   21   27    3 o   25.769   0.6322   6.7047   0.3256   6.5284   0.4510   6.8967   0.4706   25.418   0.8872   26.121   0.9008 -0.7030106 1.264408 
1 1 1   21   27    4 o   17.120   0.9414   2.9701   0.3176   2.3285   0.4280   3.7559   0.4737   15.056   1.4215   19.185   1.2346 -4.128487 1.882763 
1 1 1   21   27    5 o   17.065   0.8800   2.9482   0.2989   2.6002   0.4035   3.3713   0.4449   15.952   1.2648   18.177   1.2239 -2.224407 1.760033 
1 1 1   21   27    6 o   12.907   1.1701   1.7283   0.3020   1.7501   0.4335   1.7077   0.4208   12.982   1.6696   12.832   1.6397 0.1498423 2.340146 
1 1 1   21   27    7 f   15.376   0.9524   2.4216   0.2927   2.3191   0.4066   2.5320   0.4218   15.037   1.3518   15.715   1.3419 -0.6779776 1.904722 
1 1 1   21   27    8 f   7.4411   1.6515   0.5790   0.2786   0.4099   0.3759   0.7850   0.4148   6.4855   2.3027   8.3966   2.3679 -1.911106 3.302956 
1 1 1   21   27    9 o   24.730   0.6843   6.2205   0.3358   6.3893   0.4514   6.0114   0.5025   25.130   0.8981   24.330   1.0326 0.7998581 1.368558 
1 1 1   21   27   10 o   5.9470   1.7107   0.2042   0.3177   0.1763   0.4234   0.2402   0.4806   5.7118   2.3344   6.1822   2.5012 -0.4704289 3.421324 
1 1 1   21   27   11 f   11.745   1.4097   1.5336   0.3119   1.7869   0.4153   1.2061   0.4723   13.115   1.5831   10.375   2.3329 2.740314 2.819319 
1 1 1   21   27   12 o   25.322   0.6920   6.5292   0.3475   6.6592   0.4648   6.3646   0.5232   25.636   0.9064   25.009   1.0460 0.6274738 1.384094 
1 1 1   21   27   13 f   4.5360   1.4401  -0.1244   0.2702  -0.1095   0.3586  -0.1439   0.4111   4.4157   1.9745   4.6564   2.0969 -0.2406492 2.880278 
1 1 1   21   27   14 o   5.8764   1.4459   0.1923   0.2441  -0.1828   0.3253   0.6762   0.3694   3.9817   1.8180   7.7711   2.2488 -3.789393 2.891779 
1 1 1   21   27   15 o   17.910   0.7150   3.2957   0.2534   3.5141   0.3422   3.0307   0.3770   18.601   0.9199   17.219   1.0948 1.381935 1.429931 
1 1 1   21   27   16 o   8.3754   1.3640   0.7665   0.2234   0.6466   0.2983   0.9197   0.3372   7.6237   1.9489   9.1272   1.9088 -1.503499 2.727952 
1 1 1   21   27   17 f   17.682   0.6540   3.1924   0.2301   3.3349   0.3151   3.0294   0.3370   18.124   0.8693   17.240   0.9772 0.8841553 1.307905 
1 1 1   21   27   18 o   19.992   0.5669   4.0702   0.2252   4.2495   0.3061   3.8585   0.3325   20.492   0.7468   19.492   0.8529 1.000393 1.133702 
1 1 1   21   27   19 o   21.203   0.5363   4.5837   0.2256   4.8348   0.3061   4.2847   0.3340   21.864   0.6999   20.542   0.8129 1.321741 1.072678 
1 1 1   21   27   20 o   11.479   0.8845   1.3864   0.1997   1.4835   0.2659   1.2610   0.3023   11.993   1.1088   10.966   1.3783 1.026665 1.768919 
1 1 1   21   27   21 o   15.473   0.6450   2.4793   0.1970   2.7249   0.2679   2.1896   0.2909   16.353   0.8190   14.594   0.9966 1.759050 1.289976 
1 1 1   21   27   22 o   6.0339   1.3446   0.4084   0.1803   0.4113   0.2396   0.4046   0.2739   6.0450   1.8273   6.0228   1.9729 0.2220392E-01 2.689131 
1 1 1   21   27   23 o   5.2700   1.3163   0.2885   0.1760   0.3568   0.2360   0.2028   0.2643   5.6680   1.8306   4.8720   1.8920 0.7960429 2.632616 
1 1 1   21   27   24 o   9.4039   0.9466   0.9409   0.1775   0.9508   0.2433   0.9296   0.2597   9.4797   1.2830   9.3281   1.3920 0.1516142 1.893120 
1 1 1   21   27   25 o   10.518   0.8250   1.1696   0.1726   1.2433   0.2378   1.0876   0.2509   10.903   1.0907   10.133   1.2382 0.7695150 1.650039 
1 1 1   21   27   26 o   4.0256   1.1819   0.0503   0.1623  -0.0768   0.2200   0.2019   0.2404   3.3626   1.5232   4.6887   1.8076 -1.326046 2.363811 
1 1 1   21   27   27 o   4.6393   1.2302   0.2116   0.1560   0.2575   0.2119   0.1572   0.2307   4.8867   1.7293   4.3920   1.7503 0.4946280 2.460494 
1 1 1   21   27   28 f   3.5695   1.1026   0.0065   0.1494   0.0296   0.2058  -0.0192   0.2173   3.6252   1.5623   3.5139   1.5564 0.1113045 2.205250 
1 1 1   21   27   29 o   15.125   0.5239   2.3582   0.1583   2.4233   0.2214   2.2902   0.2265   15.350   0.7212   14.900   0.7600 0.4502335 1.047740 
1 1 1   21   27   30 o   3.4762   1.0728  -0.0176   0.1480   0.1108   0.2040  -0.1606   0.2152   3.9480   1.6179   3.0044   1.4093 0.9435713 2.145653 
1 1 1   21   27   31 o   14.805   0.5017   2.2567   0.1483   2.1098   0.2045   2.4196   0.2155   14.294   0.7154   15.316   0.7035 -1.021441 1.003329 
1 1 1   21   27   32 o   5.1911   1.1069   0.3256   0.1257   0.2774   0.1816   0.3700   0.1741   4.8333   1.6065   5.5490   1.5231 -0.7157412 2.213760 
1 1 1   21   27   33 o   4.3697   1.0585   0.2222   0.1112   0.2305   0.1473   0.2112   0.1697   4.4302   1.4470   4.3092   1.5454 0.1210089 2.117091 
1 1 1   21   27   34 o   2.6014   0.8491  -0.0738   0.1036  -0.0557   0.1418  -0.0946   0.1518   2.6266   1.1997   2.5761   1.2019 0.5049014E-01 1.698192 
1 1 1   21   27   35 o   8.4384   0.5958   0.7705   0.0995   0.8645   0.1379   0.6685   0.1436   9.0313   0.7634   7.8455   0.9150 1.185829 1.191693 
1 1 1   21   27   36 o   9.3522   0.4965   0.9273   0.0925   0.9498   0.1267   0.9015   0.1355   9.4996   0.6667   9.2047   0.7358 0.2948809 0.9929616 
1 1 1   21   27   37 o   5.6943   0.8109   0.3875   0.0902   0.4485   0.1243   0.3197   0.1310   6.3271   0.9824   5.0614   1.2904 1.265636 1.621793 
1 1 1   21   27   38 o   7.3840   0.5795   0.5923   0.0852   0.6108   0.1168   0.5711   0.1247   7.5385   0.7745   7.2295   0.8621 0.3090014 1.158942 
1 1 1   21   27   39 o   7.4113   0.5314   0.5865   0.0787   0.5606   0.1078   0.6160   0.1151   7.2412   0.7441   7.5813   0.7588 -0.3400679 1.062757 
1 1 1   21   27   40 o   5.3391   0.7699   0.3492   0.0810   0.4830   0.1114   0.1996   0.1178   6.6651   0.8360   4.0131   1.2932 2.651980 1.539861 
1 1 1   21   27   41 o   7.0011   0.4960   0.5192   0.0693   0.5048   0.0947   0.5360   0.1018   6.9052   0.6857   7.0970   0.7169 -0.1918025 0.9920445 
1 1 1   21   27   42 o   2.6328   0.7795   0.0394   0.0690   0.0487   0.0939   0.0284   0.1018   2.6676   1.0963   2.5979   1.1085 0.6971812E-01 1.558993 
1 1 1   21   27   43 o   5.7106   0.5860   0.3516   0.0665   0.3333   0.0883   0.3756   0.1010   5.5581   0.7946   5.8632   0.8614 -0.3050504 1.171927 
1 1 1   21   27   44 o   3.7806   0.8162   0.1716   0.0676   0.1864   0.0939   0.1557   0.0975   3.9427   1.1310   3.6185   1.1771 0.3242054 1.632389 
1 1 1   21   27   45 o   2.2214   0.6838  -0.0016   0.0584   0.0316   0.0798  -0.0400   0.0858   2.4102   1.0023   2.0326   0.9304 0.3776028 1.367573 
1 1 1   21   27   46 o   2.9733   0.7385   0.0957   0.0546   0.1044   0.0758   0.0863   0.0787   3.0621   1.0383   2.8844   1.0505 0.1776612 1.477038 
1 1 1   21   27   47 o   2.0166   0.6338  -0.0172   0.0515  -0.0407   0.0693   0.0118   0.0770   1.7999   0.8291   2.2332   0.9589 -0.4332331 1.267657 
1 1 1   21   27   48 o   2.1151   0.6285   0.0159   0.0454   0.0004   0.0641   0.0315   0.0645   1.9853   0.8639   2.2448   0.9130 -0.2594383 1.256919 
1 1 1   21   27   49 o   1.6783   0.5450  -0.0347   0.0420  -0.0359   0.0599  -0.0335   0.0589   1.6789   0.7722   1.6777   0.7692 0.1158953E-02 1.089929 
1 1 1   21   28    0 o   3.0317   1.4312  -0.0598   0.3225  -0.0598   0.3225  -0.0598   0.3225   3.0317   2.0241   3.0317   2.0241 0.000000 0.000000 
1 1 1   21   28    1 o   13.506   0.9092   1.8868   0.2439   1.7793   0.3598   1.9783   0.3319   13.122   1.3711   13.890   1.1945 -0.7682877 1.818457 
1 1 1   21   28    2 o   9.4733   1.2767   0.9865   0.2335   0.7046   0.3335   1.2576   0.3271   7.9471   2.0758   10.999   1.4868 -3.052336 2.553358 
1 1 1   21   28    3 o   4.4535   1.3774  -0.0332   0.2334   0.0030   0.3362  -0.0670   0.3244   4.6035   1.9906   4.3034   1.9045 0.3001308 2.754875 
1 1 1   21   28    4 o   5.4339   1.5031   0.2237   0.2366   0.2213   0.3272   0.2262   0.3427   5.3880   2.1024   5.4798   2.1489 -0.9181070E-01 3.006289 
1 1 1   21   28    5 o   11.742   1.1478   1.4443   0.2693   1.4154   0.3711   1.4764   0.3913   11.628   1.5957   11.857   1.6503 -0.2290907 2.295600 
1 1 1   21   28    6 o   19.309   0.7192   3.8076   0.2770   3.9267   0.3824   3.6759   0.4019   19.643   0.9733   18.974   1.0592 0.6681538 1.438457 
1 1 1   21   28    7 o   6.6830   1.5226   0.4678   0.2536   0.7188   0.3399   0.1524   0.3810   8.0016   2.0981   5.3644   2.2070 2.637132 3.045103 
1 1 1   21   28    8 o   12.742   1.0342   1.6982   0.2620   1.7750   0.3571   1.6086   0.3855   13.088   1.3640   12.395   1.5550 0.6932507 2.068466 
1 1 1   21   28    9 o   6.0134   1.5053   0.3586   0.2261   0.3209   0.3040   0.4052   0.3382   5.7520   2.0677   6.2747   2.1883 -0.5226221 3.010669 
1 1 1   21   28   10 o   6.9909   1.4142   0.4710   0.2250   0.1804   0.2911   0.9023   0.3547   5.0070   1.9755   8.9748   2.0242 -3.967768 2.828446 
1 1 1   21   28   11 o   9.8449   1.1943   1.1092   0.2170   1.4094   0.2894   0.7230   0.3282   11.683   1.2383   8.0064   2.0426 3.677074 2.388615 
1 1 1   21   28   12 o   19.901   0.5655   4.0259   0.2240   4.1198   0.3044   3.9150   0.3309   20.170   0.7545   19.632   0.8427 0.5379601 1.131094 
1 1 1   21   28   13 o   9.6643   1.1178   1.0109   0.2079   1.1817   0.2917   0.8346   0.2963   10.638   1.3710   8.6907   1.7659 1.947182 2.235619 
1 1 1   21   28   14 o   9.6501   1.0519   1.0046   0.1955   1.0933   0.2654   0.8994   0.2891   10.242   1.2958   9.0584   1.6574 1.183340 2.103839 
1 1 1   21   28   15 o   7.6777   1.2771   0.6715   0.1934   0.7586   0.2630   0.5690   0.2853   8.2922   1.6442   7.0633   1.9546 1.228969 2.554169 
1 1 1   21   28   16 o   10.320   0.9683   1.1330   0.1945   1.1737   0.2514   1.0723   0.3071   10.620   1.1836   10.019   1.5327 0.6008110 1.936534 
1 1 1   21   28   17 o   19.400   0.5093   3.8285   0.1967   3.8759   0.2669   3.7722   0.2911   19.547   0.6828   19.254   0.7559 0.2939320 1.018653 
1 1 1   21   28   18 o   9.2892   1.0100   0.9525   0.1774   1.1308   0.2423   0.7469   0.2603   10.407   1.1642   8.1711   1.6506 2.236232 2.019903 
1 1 1   21   28   19 o   14.226   0.6077   2.0794   0.1720   2.1248   0.2336   2.0255   0.2543   14.415   0.8101   14.036   0.9060 0.3798370 1.215352 
1 1 1   21   28   20 o   4.4899   1.1837   0.1321   0.1637   0.3472   0.2230  -0.1192   0.2410   5.5595   1.7780   3.4203   1.5631 2.139250 2.367353 
1 1 1   21   28   21 o   5.0873   1.2430   0.2701   0.1547   0.1994   0.2082   0.3573   0.2312   4.5671   1.7021   5.6075   1.8119 -1.040421 2.485955 
1 1 1   21   28   22 o   3.4889   1.0884  -0.0303   0.1484  -0.0850   0.1987   0.0388   0.2232   3.1558   1.4353   3.8219   1.6366 -0.6661432 2.176800 
1 1 1   21   28   23 o   12.020   0.6106   1.5025   0.1457   1.5826   0.1983   1.4084   0.2149   12.398   0.7997   11.641   0.9230 0.7572374 1.221199 
1 1 1   21   28   24 o   7.1999   1.0205   0.5896   0.1436   0.7397   0.2021   0.4363   0.2041   8.3009   1.2171   6.0989   1.6384 2.202078 2.040998 
1 1 1   21   28   25 o   7.8913   0.8529   0.6686   0.1340   0.6459   0.1802   0.6967   0.2005   7.7633   1.1605   8.0193   1.2503 -0.2559848 1.705847 
1 1 1   21   28   26 o   5.2752   1.1117   0.3280   0.1273   0.3713   0.1750   0.2794   0.1854   5.6287   1.5194   4.9216   1.6233 0.7070589 2.223404 
1 1 1   21   28   27 o   3.6722   1.0576   0.0929   0.1233   0.1297   0.1646   0.0460   0.1861   3.8302   1.4920   3.5142   1.4992 0.3160298 2.115140 
1 1 1   21   28   28 o   3.9652   1.0480   0.1524   0.1152   0.2144   0.1575   0.0810   0.1690   4.3707   1.4959   3.5597   1.4683 0.8110301 2.096097 
1 1 1   21   28   29 o   7.1572   0.9193   0.6007   0.1248   0.4404   0.1850   0.7345   0.1690   6.0446   1.5287   8.2698   1.0216 -2.225173 1.838634 
1 1 1   21   28   30 o   10.114   0.6010   1.0830   0.1214   1.0250   0.1729   1.1393   0.1704   9.8277   0.8796   10.401   0.8192 -0.5731173 1.201941 
1 1 1   21   28   31 f   9.8507   0.5226   1.0140   0.1027   0.9557   0.1398   1.0824   0.1515   9.5486   0.7322   10.153   0.7459 -0.6041117 1.045219 
1 1 1   21   28   32 o   3.1879   0.9405   0.0670   0.1007   0.0979   0.1359   0.0294   0.1498   3.3350   1.3380   3.0407   1.3220 0.2942972 1.880915 
1 1 1   21   28   33 o   2.7298   0.8644  -0.0099   0.0975  -0.0191   0.1367  -0.0003   0.1391   2.6770   1.2071   2.7826   1.2375 -0.1056156 1.728729 
1 1 1   21   28   34 o   3.2329   0.9264   0.0849   0.0955   0.1522   0.1390   0.0248   0.1314   3.6412   1.3827   2.8246   1.2331 0.8166215 1.852719 
1 1 1   21   28   35 o   3.7270   0.9401   0.1662   0.0887   0.1492   0.1251   0.1834   0.1258   3.5889   1.3230   3.8651   1.3360 -0.2761707 1.880248 
1 1 1   21   28   36 o   5.7751   0.6772   0.3762   0.0761   0.4035   0.1064   0.3475   0.1090   6.0683   0.8765   5.4819   1.0324 0.5864139 1.354349 
1 1 1   21   28   37 o   3.3103   0.8469   0.1220   0.0728   0.1419   0.1003   0.1000   0.1057   3.4852   1.1941   3.1353   1.2013 0.3498430 1.693838 
1 1 1   21   28   38 o   4.4931   0.7614   0.2400   0.0676   0.2558   0.0919   0.2213   0.0998   4.6989   1.0067   4.2872   1.1425 0.4117413 1.522760 
1 1 1   21   28   39 o   2.5585   0.7579   0.0257   0.0667  -0.0173   0.0910   0.0756   0.0980   2.2154   0.9926   2.9015   1.1457 -0.6861124 1.515832 
1 1 1   21   28   40 o   4.3682   0.6987   0.2236   0.0631   0.3146   0.0884   0.1292   0.0900   5.3874   0.8205   3.3490   1.1313 2.038355 1.397496 
1 1 1   21   28   41 o   3.6415   0.7843   0.1570   0.0622   0.1551   0.0859   0.1590   0.0902   3.6244   1.0937   3.6586   1.1245 -0.3420687E-01 1.568665 
1 1 1   21   28   42 o   3.6544   0.7354   0.1569   0.0566   0.1748   0.0791   0.1380   0.0812   3.8699   1.0108   3.4388   1.0685 0.4311635 1.470807 
1 1 1   21   28   43 o   1.9671   0.6365  -0.0445   0.0570  -0.0779   0.0787  -0.0075   0.0828   1.7582   0.8329   2.1760   0.9626 -0.4178308 1.272982 
1 1 1   21   28   44 o   2.5688   0.6647   0.0535   0.0490   0.1095   0.0686  -0.0046   0.0699   3.1075   0.9853   2.0300   0.8925 1.077489 1.329469 
1 1 1   21   28   45 o   2.2969   0.6319   0.0274   0.0458  -0.0273   0.0644   0.0835   0.0652   1.8023   0.8190   2.7915   0.9624 -0.9891881 1.263704 
1 1 1   21   28   46 o   4.0388   0.5113   0.1794   0.0394   0.1201   0.0550   0.2415   0.0563   3.2646   0.8384   4.8129   0.5854 -1.548341 1.022555 
1 1 1   21   28   47 o   1.9422   0.5796   0.0116   0.0386   0.0093   0.0539   0.0141   0.0553   1.9098   0.8104   1.9747   0.8288 -0.6489611E-01 1.159177 
1 1 1   21   29    0 o   2.6686   1.3099  -0.1912   0.3208  -0.1912   0.3208  -0.1912   0.3208   2.6686   1.8525   2.6686   1.8525 0.000000 0.000000 
1 1 1   21   29    1 o   11.284   1.1842   1.3615   0.2663   1.3222   0.3598   1.4092   0.3961   11.131   1.6161   11.438   1.7314 -0.3069296 2.368431 
1 1 1   21   29    2 o   11.682   1.0453   1.4342   0.2419   1.1833   0.3302   1.7246   0.3552   10.548   1.5655   12.817   1.3858 -2.269060 2.090700 
1 1 1   21   29    3 o   4.9111   1.4352   0.1253   0.2293   0.0792   0.3111   0.1801   0.3393   4.6440   1.9579   5.1782   2.0990 -0.5342789 2.870412 
1 1 1   21   29    4 o   8.4693   1.2701   0.7988   0.2090   0.6484   0.2863   0.9702   0.3057   7.5568   1.8958   9.3819   1.6908 -1.825101 2.540245 
1 1 1   21   29    5 o   16.007   0.6888   2.6646   0.2173   3.0013   0.2974   2.2788   0.3183   17.149   0.8670   14.865   1.0705 2.284021 1.377530 
1 1 1   21   29    6 o   5.5709   1.3459   0.2904   0.2031   0.5340   0.2777   0.0104   0.2977   6.8422   1.9399   4.2996   1.8663 2.542625 2.691884 
1 1 1   21   29    7 o   9.1919   1.1169   0.9148   0.2008   0.8457   0.2784   0.9898   0.2898   8.7437   1.6522   9.6400   1.5033 -0.8962975 2.233708 
1 1 1   21   29    8 o   18.458   0.5467   3.4691   0.2016   3.5103   0.2798   3.4247   0.2907   18.580   0.7529   18.336   0.7928 0.2442722 1.093322 
1 1 1   21   29    9 o   12.531   0.7418   1.6317   0.1845   1.8449   0.2597   1.4147   0.2621   13.392   0.9697   11.671   1.1229 1.720233 1.483698 
1 1 1   21   29   10 o   5.1385   1.3426   0.2564   0.1824   0.2559   0.2523   0.2569   0.2639   5.1151   1.8793   5.1619   1.9179 -0.4674435E-01 2.685189 
1 1 1   21   29   11 o   14.907   0.6415   2.2880   0.1899   2.3427   0.2557   2.2209   0.2835   15.131   0.8449   14.682   0.9654 0.4493933 1.282908 
1 1 1   21   29   12 o   8.2702   1.1443   0.7648   0.1819   0.7515   0.2676   0.7762   0.2479   8.1615   1.6961   8.3790   1.5365 -0.2174664 2.288549 
1 1 1   21   29   13 o   3.4333   1.1038  -0.1614   0.1745   0.0300   0.2441  -0.3617   0.2497   3.9718   1.7063   2.8948   1.4008 1.077025 2.207658 
1 1 1   21   29   14 o   5.0319   1.2731   0.2587   0.1657   0.3332   0.2251   0.1704   0.2449   5.4700   1.7886   4.5937   1.8121 0.8763371 2.546131 
1 1 1   21   29   15 o   12.174   0.6619   1.5223   0.1605   1.4214   0.2158   1.6475   0.2403   11.732   0.9196   12.616   0.9523 -0.8841400 1.323865 
1 1 1   21   29   16 o   3.6046   1.1258  -0.0226   0.1576  -0.0363   0.2074  -0.0041   0.2423   3.4124   1.5149   3.7968   1.6658 -0.3843720 2.251568 
1 1 1   21   29   17 o   12.600   0.6149   1.6336   0.1546   1.5559   0.2098   1.7257   0.2286   12.281   0.8542   12.919   0.8847 -0.6383171 1.229803 
1 1 1   21   29   18 o   4.5043   1.1770   0.1870   0.1482   0.3020   0.2043   0.0593   0.2152   5.1680   1.7040   3.8406   1.6242 1.327405 2.354064 
1 1 1   21   29   19 o   5.2755   1.1851   0.3221   0.1432   0.3816   0.1936   0.2503   0.2129   5.7223   1.6193   4.8287   1.7309 0.8935947 2.370251 
1 1 1   21   29   20 o   5.5139   1.1494   0.3590   0.1372   0.4111   0.1846   0.2948   0.2050   5.9476   1.5398   5.0802   1.7070 0.8674459 2.298869 
1 1 1   21   29   21 o   8.1850   0.8564   0.7470   0.1327   0.8705   0.1802   0.6007   0.1962   9.0886   0.9913   7.2813   1.3969 1.807340 1.712887 
1 1 1   21   29   22 o   9.5241   0.6748   0.9588   0.1276   0.9943   0.1727   0.9162   0.1893   9.7518   0.8857   9.2963   1.0182 0.4555588 1.349522 
1 1 1   21   29   23 o   3.7771   1.0689   0.1096   0.1224   0.0776   0.1664   0.1473   0.1808   3.5386   1.4577   4.0157   1.5637 -0.4771206 2.137764 
1 1 1   21   29   24 o   3.2981   0.9973   0.0144   0.1203  -0.0684   0.1653   0.1075   0.1753   2.8530   1.3007   3.7431   1.5122 -0.8900890 1.994592 
1 1 1   21   29   25 o   4.6743   1.0635   0.2504   0.1141   0.1921   0.1544   0.3204   0.1693   4.1784   1.4767   5.1702   1.5307 -0.9918728 2.126920 
1 1 1   21   29   26 o   7.4535   0.7246   0.6003   0.1077   0.6063   0.1473   0.5934   0.1578   7.5174   0.9797   7.3896   1.0680 0.1278496 1.449251 
1 1 1   21   29   27 o   2.6212   0.8469  -0.1057   0.1033  -0.2256   0.1396   0.0390   0.1534   2.0780   1.0151   3.1643   1.3559 -1.086300 1.693830 
1 1 1   21   29   28 o   12.426   0.4446   1.6058   0.1090   1.5761   0.1673   1.6278   0.1438   12.287   0.6807   12.565   0.5721 -0.2778740 0.8891909 
1 1 1   21   29   29 o   6.7564   0.6780   0.4988   0.0914   0.4651   0.1243   0.5385   0.1348   6.5115   0.9548   7.0013   0.9630 -0.4897909 1.356061 
1 1 1   21   29   30 o   2.7191   0.8425   0.0135   0.0879   0.0264   0.1194  -0.0018   0.1298   2.7480   1.1872   2.6902   1.1958 0.5785251E-01 1.685002 
1 1 1   21   29   31 o   2.7543   0.8498   0.0195   0.0873   0.0028   0.1148   0.0424   0.1343   2.5715   1.1362   2.9370   1.2640 -0.3654516 1.699548 
1 1 1   21   29   32 o   4.6823   0.8393   0.2713   0.0806   0.3340   0.1106   0.2002   0.1176   5.3450   1.0722   4.0197   1.2916 1.325222 1.678593 
1 1 1   21   29   33 o   3.2377   0.8935   0.1045   0.0841   0.1268   0.1189   0.0823   0.1190   3.3992   1.2823   3.0763   1.2445 0.3228536 1.786909 
1 1 1   21   29   34 f   3.3389   0.8561   0.1148   0.0773   0.0494   0.1070   0.1863   0.1119   2.7778   1.1584   3.9000   1.2608 -1.122164 1.712185 
1 1 1   21   29   35 o   2.7835   0.8019   0.0448   0.0742   0.1106   0.1042  -0.0230   0.1058   3.2173   1.2030   2.3496   1.0607 0.8676560 1.603842 
1 1 1   21   29   36 o   2.6593   0.7835   0.0405   0.0701   0.0691   0.0954   0.0068   0.1034   2.8336   1.1267   2.4850   1.0892 0.3485391 1.567077 
1 1 1   21   29   37 o   3.1487   0.8356   0.0976   0.0736   0.0488   0.1027   0.1490   0.1054   2.7404   1.1383   3.5570   1.2235 -0.8165889 1.671154 
1 1 1   21   29   38 o   2.4019   0.7466  -0.0018   0.0700  -0.0311   0.0987   0.0278   0.0993   2.2324   1.0144   2.5714   1.0959 -0.3389707 1.493273 
1 1 1   21   29   39 o   2.4529   0.7507   0.0138   0.0675   0.0229   0.1003   0.0063   0.0911   2.5503   1.0948   2.3556   1.0276 0.1947410 1.501497 
1 1 1   21   29   40 o   2.3461   0.7039   0.0204   0.0576   0.0314   0.0810   0.0093   0.0818   2.4214   1.0088   2.2708   0.9818 0.1506116 1.407732 
1 1 1   21   29   41 o   2.3207   0.6746   0.0198   0.0529   0.0693   0.0756  -0.0277   0.0741   2.6995   1.0214   1.9419   0.8814 0.7575384 1.349101 
1 1 1   21   29   42 f   2.6523   0.6818   0.0705   0.0470   0.0783   0.0656   0.0623   0.0673   2.7330   0.9627   2.5717   0.9657 0.1612840 1.363560 
1 1 1   21   29   43 o   4.2952   0.5035   0.1991   0.0420   0.1724   0.0590   0.2263   0.0597   3.9513   0.7746   4.6391   0.6435 -0.6878240 1.007020 
1 1 1   21   29   44 o   2.3498   0.6320   0.0386   0.0431   0.0022   0.0579   0.0836   0.0644   1.9100   0.8260   2.7897   0.9567 -0.8796755 1.263943 
1 1 1   21   29   45 o   2.0542   0.5944   0.0232   0.0389   0.0230   0.0544   0.0234   0.0556   2.0441   0.8361   2.0642   0.8450 -0.2016163E-01 1.188719 
1 1 1   21   30    0 f   2.3939   1.1776  -0.1823   0.2708  -0.1823   0.2708  -0.1823   0.2708   2.3939   1.6653   2.3939   1.6653 0.000000 0.000000 
1 1 1   21   30    1 o   7.1948   1.2934   0.6102   0.1907   0.4450   0.2750   0.7635   0.2648   6.1863   1.9738   8.2034   1.6719 -2.017161 2.586751 
1 1 1   21   30    2 o   10.997   0.9772   1.2955   0.2147   1.3157   0.3120   1.2774   0.2959   11.063   1.4101   10.931   1.3534 0.1324186 1.954469 
1 1 1   21   30    3 o   4.4409   1.3721   0.0066   0.2276   0.1343   0.3585  -0.0797   0.2946   4.9637   2.0976   3.9182   1.7693 1.045505 2.744146 
1 1 1   21   30    4 o   4.3861   1.2840   0.0698   0.1904   0.2462   0.2834  -0.0753   0.2570   5.1045   1.9640   3.6677   1.6546 1.436718 2.568044 
1 1 1   21   30    5 o   16.450   0.5677   2.7675   0.1865   2.6576   0.2550   2.8938   0.2734   16.105   0.7917   16.794   0.8138 -0.6890488 1.135363 
1 1 1   21   30    6 o   9.0144   1.0296   0.8675   0.1835   0.7925   0.2386   0.9761   0.2871   8.5759   1.3910   9.4529   1.5184 -0.8769875 2.059274 
1 1 1   21   30    7 o   4.1057   1.2031   0.0924   0.1610   0.0824   0.2181   0.1045   0.2388   3.9919   1.6585   4.2194   1.7432 -0.2275078 2.406123 
1 1 1   21   30    8 o   4.6299   1.2572   0.1964   0.1636   0.2231   0.2320   0.1698   0.2308   4.7763   1.7935   4.4835   1.7622 0.2928262 2.514330 
1 1 1   21   30    9 o   4.5224   1.2350   0.1843   0.1587   0.2105   0.2147   0.1528   0.2355   4.6321   1.7280   4.4128   1.7650 0.2193151 2.470097 
1 1 1   21   30   10 o   3.6391   1.1166  -0.0073   0.1553   0.0984   0.2169  -0.1184   0.2225   4.0392   1.6642   3.2391   1.4892 0.8001375 2.233222 
1 1 1   21   30   11 o   6.7179   1.1711   0.5339   0.1565   0.5897   0.2078   0.4606   0.2380   7.2115   1.4912   6.2243   1.8061 0.9872069 2.342192 
1 1 1   21   30   12 o   4.6429   1.2016   0.2166   0.1471   0.1575   0.2022   0.2831   0.2144   4.2446   1.6536   5.0413   1.7438 -0.7966919 2.403151 
1 1 1   21   30   13 o   5.7428   1.1039   0.3767   0.1452   0.6016   0.2044   0.1477   0.2062   7.2842   1.4546   4.2013   1.6610 3.082957 2.207898 
1 1 1   21   30   14 o   4.8093   1.1752   0.2504   0.1386   0.1885   0.1889   0.3227   0.2040   4.3511   1.6213   5.2675   1.7018 -0.9163876 2.350492 
1 1 1   21   30   15 o   10.654   0.6496   1.1902   0.1380   1.2473   0.1909   1.1278   0.1996   10.945   0.8720   10.363   0.9632 0.5821838 1.299276 
1 1 1   21   30   16 o   10.256   0.6700   1.0924   0.1366   0.9734   0.1821   1.2456   0.2067   9.6255   0.9461   10.887   0.9491 -1.261497 1.340094 
1 1 1   21   30   17 o   11.867   0.5553   1.4645   0.1311   1.5165   0.1785   1.4035   0.1932   12.122   0.7361   11.612   0.8317 0.5101290 1.110646 
1 1 1   21   30   18 o   3.1457   0.9901  -0.0228   0.1254  -0.0079   0.1712  -0.0401   0.1843   3.1584   1.3925   3.1330   1.4079 0.2539277E-01 1.980201 
1 1 1   21   30   19 o   4.0477   1.0854   0.1607   0.1210   0.1439   0.1668   0.1793   0.1757   3.9152   1.5067   4.1803   1.5626 -0.2651098 2.170732 
1 1 1   21   30   20 o   3.3932   1.0094   0.0568   0.1165   0.0678   0.1611   0.0449   0.1687   3.4263   1.4247   3.3601   1.4302 0.6621671E-01 2.018756 
1 1 1   21   30   21 o   3.0848   0.9538   0.0037   0.1128   0.0445   0.1560  -0.0409   0.1633   3.2493   1.3790   2.9202   1.3180 0.3291237 1.907581 
1 1 1   21   30   22 o   3.1809   0.9607   0.0392   0.1082   0.0459   0.1493   0.0317   0.1571   3.1878   1.3507   3.1740   1.3664 0.1380992E-01 1.921344 
1 1 1   21   30   23 o   10.015   0.5247   1.0513   0.1050   1.1125   0.1486   0.9904   0.1483   10.319   0.7201   9.7109   0.7635 0.6083603 1.049455 
1 1 1   21   30   24 o   7.7253   0.6332   0.6436   0.0975   0.6650   0.1341   0.6196   0.1420   7.8889   0.8500   7.5617   0.9387 0.3272605 1.266307 
1 1 1   21   30   25 o   7.7181   0.6008   0.6400   0.0926   0.6281   0.1269   0.6535   0.1354   7.6545   0.8289   7.7817   0.8699 -0.1272306 1.201564 
1 1 1   21   30   26 o   5.3541   0.8825   0.3491   0.0927   0.3593   0.1263   0.3372   0.1364   5.4883   1.1845   5.2199   1.3084 0.2684612 1.764908 
1 1 1   21   30   27 o   8.7870   0.5258   0.8268   0.0918   0.8099   0.1366   0.8408   0.1241   8.6702   0.7876   8.9037   0.6969 -0.2334938 1.051642 
1 1 1   21   30   28 o   4.1932   0.8740   0.2078   0.0846   0.1059   0.1156   0.3251   0.1241   3.2263   1.2517   5.1601   1.2203 -1.933769 1.748096 
1 1 1   21   30   29 o   10.315   0.3789   1.1004   0.0781   1.0606   0.1077   1.1445   0.1134   10.121   0.5322   10.509   0.5394 -0.3876123 0.7577815 
1 1 1   21   30   30 o   3.7664   0.8784   0.1720   0.0809   0.2268   0.1079   0.1016   0.1223   4.3054   1.2053   3.2274   1.2781 1.077950 1.756767 
1 1 1   21   30   31 o   5.7796   0.6424   0.3745   0.0717   0.4120   0.0991   0.3330   0.1040   6.1759   0.8021   5.3833   1.0037 0.7925920 1.284796 
1 1 1   21   30   32 o   3.8650   0.8524   0.1796   0.0749   0.2281   0.1064   0.1321   0.1054   4.3249   1.1925   3.4051   1.2184 0.9198222 1.704826 
1 1 1   21   30   33 o   3.5107   0.8513   0.1437   0.0722   0.1289   0.0995   0.1601   0.1051   3.3622   1.1855   3.6592   1.2220 -0.2969930 1.702577 
1 1 1   21   30   34 f   3.0568   0.8199   0.0940   0.0691   0.0781   0.0956   0.1113   0.1000   2.9057   1.1358   3.2080   1.1828 -0.3022246 1.639864 
1 1 1   21   30   35 o   6.6336   0.4939   0.4671   0.0655   0.4762   0.0913   0.4575   0.0939   6.7101   0.6803   6.5571   0.7163 0.1529994 0.9878767 
1 1 1   21   30   36 o   3.6464   0.7701   0.1569   0.0606   0.1437   0.0851   0.1705   0.0862   3.4992   1.0952   3.7937   1.0829 -0.2944663 1.540138 
1 1 1   21   30   37 f   2.9945   0.7695   0.0947   0.0598   0.0840   0.0851   0.1051   0.0841   2.8965   1.0863   3.0926   1.0901 -0.1961267 1.538959 
1 1 1   21   30   38 o   5.1888   0.4903   0.2856   0.0508   0.2697   0.0720   0.3015   0.0717   5.0349   0.7153   5.3427   0.6706 -0.3078160 0.9805226 
1 1 1   21   30   39 o   2.0984   0.6453  -0.0028   0.0514   0.0261   0.0736  -0.0303   0.0718   2.3017   0.9603   1.8951   0.8622 0.4065968 1.290565 
1 1 1   21   30   40 o   2.2671   0.6607   0.0262   0.0489   0.0480   0.0704   0.0058   0.0679   2.4569   0.9707   2.0773   0.8965 0.3796010 1.321370 
1 1 1   21   30   41 o   2.3423   0.6529   0.0421   0.0453   0.0312   0.0650   0.0524   0.0633   2.2486   0.9162   2.4360   0.9305 -0.1874797 1.305861 
1 1 1   21   30   42 o   2.0900   0.6135   0.0115   0.0448  -0.0319   0.0655   0.0495   0.0613   1.7925   0.8176   2.3874   0.9148 -0.5948604 1.226956 
1 1 1   21   31    0 o   2.2995   1.0928  -0.0406   0.1946  -0.0406   0.1946  -0.0406   0.1946   2.2995   1.5454   2.2995   1.5454 0.000000 0.000000 
1 1 1   21   31    1 o   8.7665   0.8468   0.8380   0.1460   0.7304   0.2161   0.9284   0.1981   8.1735   1.3221   9.3594   1.0584 -1.185893 1.693602 
1 1 1   21   31    2 o   7.4991   1.0028   0.6349   0.1465   0.5495   0.2091   0.7173   0.2054   6.8694   1.5576   8.1288   1.2635 -1.259367 2.005636 
1 1 1   21   31    3 o   11.608   0.6368   1.4064   0.1478   1.3539   0.2082   1.4598   0.2098   11.382   0.9145   11.834   0.8864 -0.4523792 1.273563 
1 1 1   21   31    4 o   5.2270   1.2191   0.3198   0.1482   0.2954   0.2158   0.3416   0.2038   5.0746   1.7502   5.3793   1.6974 -0.3046408 2.438155 
1 1 1   21   31    5 o   6.1651   1.1767   0.4521   0.1496   0.5269   0.2154   0.3825   0.2079   6.6697   1.6269   5.6605   1.7005 1.009164 2.353391 
1 1 1   21   31    6 o   3.9932   1.1476   0.1031   0.1475   0.1962   0.2093   0.0112   0.2080   4.4461   1.6941   3.5402   1.5484 0.9059136 2.295165 
1 1 1   21   31    7 o   13.492   0.5946   1.8999   0.1590   1.9460   0.2131   1.8420   0.2389   13.716   0.7770   13.269   0.9002 0.4467773 1.189122 
1 1 1   21   31    8 o   5.0332   1.1725   0.2699   0.1527   0.4690   0.2161   0.0716   0.2157   6.2308   1.6913   3.8357   1.6244 2.395146 2.345026 
1 1 1   21   31    9 f   12.013   0.6096   1.5063   0.1464   1.4831   0.2040   1.5309   0.2102   11.921   0.8557   12.105   0.8683 -0.1833248 1.219124 
1 1 1   21   31   10 o   8.6582   0.7904   0.8110   0.1359   0.8808   0.1883   0.7349   0.1965   9.0935   1.0351   8.2230   1.1948 0.8704882 1.580829 
1 1 1   21   31   11 o   4.2505   1.1211   0.1699   0.1317   0.0800   0.1791   0.2757   0.1943   3.6307   1.5054   4.8702   1.6618 -1.239554 2.242269 
1 1 1   21   31   12 o   4.3642   1.1533   0.1984   0.1391   0.2595   0.1815   0.1115   0.2166   4.7360   1.6063   3.9925   1.6553 0.7434812 2.306566 
1 1 1   21   31   13 o   7.9801   0.8511   0.7116   0.1284   0.9036   0.1832   0.5262   0.1801   9.2095   0.9946   6.7507   1.3813 2.458820 1.702142 
1 1 1   21   31   14 o   4.8570   0.9874   0.2365   0.1189   0.0309   0.1596   0.4930   0.1782   3.2196   1.3813   6.4943   1.4115 -3.274702 1.974892 
1 1 1   21   31   15 o   3.5047   1.0272   0.0721   0.1189   0.0235   0.1646   0.1253   0.1720   3.2122   1.3909   3.7973   1.5121 -0.5850680 2.054494 
1 1 1   21   31   16 o   5.4584   1.0399   0.3594   0.1157   0.3602   0.1552   0.3584   0.1735   5.5002   1.4058   5.4167   1.5327 0.8345652E-01 2.079803 
1 1 1   21   31   17 o   3.6211   1.0142   0.1175   0.1088   0.1172   0.1506   0.1178   0.1575   3.6013   1.4207   3.6409   1.4477 -0.3956962E-01 2.028364 
1 1 1   21   31   18 o   4.1445   0.9895   0.1976   0.1011   0.2650   0.1403   0.1248   0.1457   4.6849   1.3947   3.6041   1.4039 1.080764 1.978911 
1 1 1   21   31   19 o   9.6084   0.5244   0.9749   0.1003   1.0530   0.1400   0.8924   0.1438   10.033   0.6976   9.1839   0.7830 0.8490610 1.048737 
1 1 1   21   31   20 o   2.8888   0.8895   0.0180   0.0970   0.0427   0.1343  -0.0089   0.1403   2.9937   1.2753   2.7840   1.2403 0.2097266 1.778993 
1 1 1   21   31   21 o   4.3458   0.9673   0.2350   0.0946   0.2659   0.1322   0.2025   0.1356   4.6221   1.3475   4.0694   1.3882 0.5527172 1.934638 
1 1 1   21   31   22 o   2.3403   0.7744  -0.0835   0.0910  -0.0536   0.1267  -0.1153   0.1308   2.4316   1.1203   2.2491   1.0695 0.1825061 1.548793 
1 1 1   21   31   23 o   9.4992   0.4689   0.9536   0.0885   0.8241   0.1240   1.0879   0.1263   8.8096   0.7039   10.189   0.6197 -1.379187 0.9378287 
1 1 1   21   31   24 o   3.8317   0.9127   0.1790   0.0848   0.2195   0.1161   0.1327   0.1242   4.2032   1.2722   3.4601   1.3089 0.7430320 1.825316 
1 1 1   21   31   25 o   2.5687   0.8064  -0.0027   0.0825  -0.0185   0.1128   0.0155   0.1211   2.4432   1.0994   2.6942   1.1800 -0.2510283 1.612797 
1 1 1   21   31   26 o   3.6343   0.9072   0.1509   0.0840   0.0985   0.1155   0.2098   0.1225   3.1718   1.2465   4.0968   1.3183 -0.9249706 1.814318 
1 1 1   21   31   27 o   3.7575   0.8478   0.1614   0.0760   0.0878   0.1037   0.2468   0.1116   3.0292   1.1832   4.4858   1.2145 -1.456654 1.695521 
1 1 1   21   31   28 o   3.7953   0.8548   0.1717   0.0739   0.1362   0.1014   0.2119   0.1080   3.4328   1.1981   4.1578   1.2196 -0.7250533 1.709678 
1 1 1   21   31   29 o   2.6713   0.8176   0.0224   0.0808   0.0464   0.1057  -0.0112   0.1252   2.7475   1.1489   2.5951   1.1635 0.1524496 1.635123 
1 1 1   21   31   30 o   4.3784   0.8057   0.2300   0.0713   0.2142   0.0985   0.2474   0.1032   4.2185   1.1405   4.5383   1.1384 -0.3198733 1.611431 
1 1 1   21   31   31 o   3.5597   0.8658   0.1488   0.0748   0.1639   0.1081   0.1349   0.1035   3.6949   1.2397   3.4245   1.2089 0.2704220 1.731610 
1 1 1   21   31   32 o   2.1551   0.6946  -0.0378   0.0667  -0.0118   0.0938  -0.0644   0.0949   2.2784   1.0146   2.0318   0.9488 0.2466125 1.389137 
1 1 1   21   31   33 o   2.3708   0.7206   0.0118   0.0624   0.0392   0.0882  -0.0156   0.0882   2.5493   1.0568   2.1922   0.9798 0.3570955 1.441147 
1 1 1   21   31   34 f   2.5731   0.7210   0.0536   0.0551   0.0498   0.0776   0.0575   0.0782   2.5374   1.0138   2.6087   1.0255 -0.7125950E-01 1.442040 
1 1 1   21   31   35 o   2.6060   0.7085   0.0610   0.0520   0.0684   0.0735   0.0535   0.0735   2.6776   1.0089   2.5344   0.9950 0.1431253 1.416998 
1 1 1   21   31   36 o   3.3833   0.6779   0.1317   0.0480   0.1307   0.0682   0.1327   0.0675   3.3697   0.9634   3.3969   0.9540 -0.2714014E-01 1.355798 
1 1 1   21   31   37 o   2.7290   0.6702   0.0754   0.0463   0.0424   0.0651   0.1093   0.0659   2.3545   0.9326   3.1035   0.9628 -0.7489772 1.340457 
1 1 1   21   31   38 o   1.8744   0.5907  -0.0143   0.0449  -0.0182   0.0632  -0.0102   0.0639   1.8415   0.8260   1.9073   0.8446 -0.6580901E-01 1.181395 
1 1 1   21   31   39 o   2.0601   0.6076   0.0182   0.0417   0.0225   0.0584   0.0138   0.0594   2.0921   0.8631   2.0281   0.8554 0.6402183E-01 1.215233 
1 1 1   21   31   40 o   2.6227   0.6375   0.0722   0.0407   0.0614   0.0581   0.0826   0.0570   2.4953   0.9033   2.7501   0.8997 -0.2547474 1.274906 
1 1 1   21   32    0 o   7.3786   0.8283   0.5988   0.1624   0.5988   0.1624   0.5988   0.1624   7.3786   1.1714   7.3786   1.1714 0.000000 0.000000 
1 1 1   21   32    1 o   4.1647   1.0546   0.1789   0.1161   0.2726   0.1664   0.0900   0.1620   4.7887   1.5364   3.5406   1.4450 1.248067 2.109123 
1 1 1   21   32    2 o   3.0183   0.9490  -0.0233   0.1165  -0.0706   0.1654   0.0232   0.1641   2.8285   1.2935   3.2081   1.3889 -0.3796022 1.897957 
1 1 1   21   32    3 o   6.4401   0.9323   0.4786   0.1159   0.4706   0.1623   0.4870   0.1657   6.3852   1.3157   6.4949   1.3213 -0.1096921 1.864655 
1 1 1   21   32    4 o   6.6315   0.8920   0.4974   0.1156   0.4361   0.1615   0.5618   0.1656   6.1103   1.3576   7.1527   1.1576 -1.042397 1.784078 
1 1 1   21   32    5 o   11.638   0.5173   1.4096   0.1198   1.5967   0.1714   1.2311   0.1674   12.418   0.6901   10.858   0.7709 1.560013 1.034685 
1 1 1   21   32    6 o   4.4817   1.0841   0.2339   0.1177   0.1969   0.1666   0.2709   0.1663   4.2129   1.5292   4.7504   1.5371 -0.5375357 2.168263 
1 1 1   21   32    7 f   6.2343   0.9693   0.4582   0.1177   0.4436   0.1659   0.4729   0.1669   6.1222   1.3866   6.3465   1.3549 -0.2243600 1.938681 
1 1 1   21   32    8 o   8.6834   0.6828   0.8041   0.1174   0.6641   0.1594   0.9704   0.1737   7.8290   1.0178   9.5378   0.9105 -1.708795 1.365629 
1 1 1   21   32    9 o   3.5773   0.9763   0.0660   0.1112  -0.0847   0.1502   0.2488   0.1654   2.6089   1.2088   4.5458   1.5334 -1.936888 1.952563 
1 1 1   21   32   10 o   3.6670   1.0213   0.1209   0.1122   0.0642   0.1592   0.1769   0.1582   3.3280   1.4017   4.0059   1.4857 -0.6778693 2.042541 
1 1 1   21   32   11 o   3.3121   0.9381   0.0167   0.1109  -0.1776   0.1559   0.2160   0.1579   2.3600   1.1342   4.2641   1.4945 -1.904134 1.876173 
1 1 1   21   32   12 o   3.0908   0.9438   0.0243   0.1086   0.0872   0.1536  -0.0387   0.1537   3.3926   1.3994   2.7890   1.2668 0.6036208 1.887617 
1 1 1   21   32   13 o   3.4818   1.0178   0.0969   0.1156   0.0838   0.1699   0.1082   0.1577   3.4480   1.4499   3.5156   1.4288 -0.6769276E-01 2.035560 
1 1 1   21   32   14 o   3.2595   0.9543   0.0706   0.1032   0.0139   0.1420   0.1340   0.1501   2.8989   1.2735   3.6201   1.4217 -0.7211792 1.908674 
1 1 1   21   32   15 o   5.6568   0.9135   0.3897   0.1009   0.3854   0.1366   0.3948   0.1496   5.6623   1.2400   5.6514   1.3418 0.1091623E-01 1.826998 
1 1 1   21   32   16 o   4.5227   0.9641   0.2648   0.1009   0.3453   0.1342   0.1602   0.1529   5.2964   1.2794   3.7491   1.4427 1.547294 1.928237 
1 1 1   21   32   17 o   3.9629   0.9873   0.1893   0.0978   0.1418   0.1308   0.2497   0.1475   3.5466   1.3427   4.3793   1.4478 -0.8327303 1.974565 
1 1 1   21   32   18 o   3.5195   0.9436   0.1373   0.0926   0.1682   0.1284   0.1038   0.1336   3.7437   1.3442   3.2953   1.3247 0.4484162 1.887253 
1 1 1   21   32   19 o   3.9765   0.9439   0.1943   0.0901   0.1479   0.1261   0.2425   0.1287   3.5815   1.3269   4.3715   1.3429 -0.7900043 1.887870 
1 1 1   21   32   20 o   11.698   0.3812   1.4158   0.0889   1.3900   0.1210   1.4462   0.1312   11.595   0.5218   11.800   0.5558 -0.2057991 0.7623406 
1 1 1   21   32   21 o   3.2373   0.9001   0.1035   0.0856   0.0901   0.1200   0.1175   0.1221   3.1364   1.2578   3.3382   1.2880 -0.2017832 1.800296 
1 1 1   21   32   22 o   2.5022   0.7882  -0.0129   0.0810  -0.0553   0.1160   0.0276   0.1133   2.3115   1.0677   2.6929   1.1598 -0.3813915 1.576413 
1 1 1   21   32   23 o   3.2068   0.8499   0.1008   0.0772   0.0393   0.1090   0.1628   0.1094   2.7284   1.1551   3.6852   1.2471 -0.9567888 1.699866 
1 1 1   21   32   24 o   3.9966   0.8515   0.1950   0.0738   0.2059   0.1015   0.1829   0.1073   4.1190   1.1748   3.8741   1.2329 0.2448902 1.703010 
1 1 1   21   32   25 o   2.7850   0.8308   0.0442   0.0793   0.0375   0.1109   0.0512   0.1134   2.7326   1.1614   2.8373   1.1883 -0.1047275 1.661603 
1 1 1   21   32   26 o   3.4006   0.8174   0.1246   0.0755   0.2111   0.1010   0.0149   0.1137   4.1750   1.1653   2.6262   1.1467 1.548783 1.634895 
1 1 1   21   32   27 o   2.8338   0.8204   0.0550   0.0754   0.0158   0.1058   0.0954   0.1075   2.5591   1.1118   3.1084   1.2066 -0.5493312 1.640780 
1 1 1   21   32   28 f   2.9780   0.7991   0.0777   0.0682   0.0254   0.0927   0.1394   0.1007   2.4940   1.0609   3.4620   1.1952 -0.9680369 1.598116 
1 1 1   21   32   29 o   2.5767   0.7556   0.0363   0.0648   0.0688   0.0920   0.0043   0.0913   2.8079   1.1098   2.3455   1.0258 0.4624197 1.511284 
1 1 1   21   32   30 o   3.2514   0.7697   0.1202   0.0589   0.1301   0.0857   0.1112   0.0811   3.3543   1.1034   3.1484   1.0733 0.2059257 1.539332 
1 1 1   21   32   31 o   5.9243   0.4423   0.3687   0.0523   0.3960   0.0738   0.3412   0.0741   6.1561   0.5994   5.6925   0.6506 0.4635940 0.8846004 
1 1 1   21   32   32 o   3.5619   0.6844   0.1466   0.0508   0.1779   0.0719   0.1155   0.0717   3.9426   0.9268   3.1812   1.0073 0.7614069 1.368751 
1 1 1   21   32   33 o   4.8747   0.4861   0.2521   0.0471   0.2828   0.0670   0.2221   0.0663   5.1846   0.6464   4.5648   0.7261 0.6197991 0.9721980 
1 1 1   21   32   34 o   2.2988   0.6596   0.0308   0.0484   0.0053   0.0684   0.0563   0.0684   2.0798   0.8987   2.5178   0.9659 -0.4379697 1.319282 
1 1 1   21   32   35 o   3.3911   0.6351   0.1312   0.0443   0.1053   0.0628   0.1570   0.0626   3.0515   0.9380   3.7307   0.8565 -0.6791914 1.270182 
1 1 1   21   32   36 o   3.9664   0.5375   0.1733   0.0415   0.1398   0.0593   0.2053   0.0580   3.5189   0.8509   4.4139   0.6570 -0.8949506 1.075031 
1 1 1   21   32   37 o   4.6105   0.4132   0.2220   0.0380   0.2103   0.0543   0.2332   0.0533   4.4843   0.6053   4.7366   0.5627 -0.2522898 0.8263916 
1 1 1   21   33    0 o   2.0580   0.9547   0.0133   0.1339   0.0133   0.1339   0.0133   0.1339   2.0580   1.3501   2.0580   1.3501 0.000000 0.000000 
1 1 1   21   33    1 o   3.9345   0.9637   0.1840   0.0941   0.2316   0.1333   0.1366   0.1330   4.3131   1.3738   3.5560   1.3518 0.7571700 1.927395 
1 1 1   21   33    2 o   4.5482   0.9721   0.2596   0.0959   0.2486   0.1360   0.2705   0.1353   4.4502   1.3831   4.6462   1.3665 -0.1960196 1.944284 
1 1 1   21   33    3 o   3.7704   0.9481   0.1610   0.0935   0.2304   0.1325   0.0921   0.1320   4.2974   1.3698   3.2433   1.3112 1.054174 1.896203 
1 1 1   21   33    4 o   3.2754   0.9307   0.0909   0.0951   0.0395   0.1329   0.1449   0.1362   2.9355   1.2602   3.6152   1.3700 -0.6796176 1.861410 
1 1 1   21   33    5 o   5.5572   0.8663   0.3730   0.0940   0.3272   0.1322   0.4197   0.1336   5.1537   1.2851   5.9607   1.1621 -0.8070617 1.732616 
1 1 1   21   33    6 o   7.1976   0.6499   0.5699   0.0935   0.5580   0.1298   0.5828   0.1348   7.1254   0.9109   7.2699   0.9274 -0.1445322 1.299890 
1 1 1   21   33    7 f   2.8732   0.8813   0.0314   0.0937   0.0249   0.1305   0.0382   0.1346   2.8235   1.2308   2.9228   1.2616 -0.9931183E-01 1.762522 
1 1 1   21   33    8 o   8.7180   0.5225   0.8103   0.0909   0.7378   0.1259   0.8890   0.1313   8.2967   0.7590   9.1394   0.7182 -0.8426714 1.044924 
1 1 1   21   33    9 o   3.2888   0.9292   0.1048   0.0927   0.1197   0.1263   0.0874   0.1363   3.3711   1.3083   3.2066   1.3198 0.1644664 1.858395 
1 1 1   21   33   10 o   3.4730   0.9414   0.1223   0.0965   0.0418   0.1387   0.1979   0.1344   2.9649   1.2803   3.9810   1.3805 -1.016052 1.882778 
1 1 1   21   33   11 o   3.9730   0.9596   0.1965   0.0916   0.1960   0.1313   0.1970   0.1280   3.9676   1.3653   3.9784   1.3487 -0.1076984E-01 1.919108 
1 1 1   21   33   12 f   4.0172   0.9401   0.2007   0.0880   0.1854   0.1231   0.2168   0.1258   3.8826   1.3228   4.1518   1.3362 -0.2691910 1.880228 
1 1 1   21   33   13 o   5.3581   0.8995   0.3535   0.0954   0.2971   0.1311   0.4169   0.1391   4.8555   1.3167   5.8607   1.2260 -1.005172 1.799081 
1 1 1   21   33   14 o   3.2259   0.8578   0.0856   0.0858   0.1961   0.1175  -0.0405   0.1255   3.9827   1.2924   2.4691   1.1282 1.513592 1.715522 
1 1 1   21   33   15 o   2.8843   0.8562   0.0421   0.0865   0.1052   0.1211  -0.0235   0.1235   3.2459   1.2760   2.5227   1.1420 0.7231333 1.712441 
1 1 1   21   33   16 o   2.7685   0.8468   0.0280   0.0863   0.0442   0.1180   0.0095   0.1266   2.8278   1.1995   2.7092   1.1956 0.1186240 1.693595 
1 1 1   21   33   17 o   2.6822   0.8076   0.0053   0.0817  -0.0881   0.1148   0.1014   0.1164   2.1679   1.0196   3.1965   1.2526 -1.028600 1.615114 
1 1 1   21   33   18 o   4.3686   0.8061   0.2276   0.0743   0.1452   0.1025   0.3186   0.1077   3.5184   1.2071   5.2188   1.0686 -1.700385 1.612150 
1 1 1   21   33   19 o   2.4859   0.7814  -0.0120   0.0787  -0.0492   0.1082   0.0298   0.1148   2.2535   1.0371   2.7182   1.1690 -0.4647508 1.562706 
1 1 1   21   33   20 o   3.7278   0.8883   0.1625   0.0801   0.1131   0.1094   0.2195   0.1175   3.2581   1.2297   4.1974   1.2822 -0.9392641 1.776546 
1 1 1   21   33   21 o   2.7957   0.8379   0.0422   0.0814   0.0564   0.1121   0.0264   0.1184   2.8622   1.1892   2.7293   1.1807 0.1328506 1.675754 
1 1 1   21   33   22 o   2.6321   0.8095   0.0098   0.0815   0.0567   0.1142  -0.0388   0.1163   2.8790   1.1986   2.3852   1.0883 0.4938743 1.618915 
1 1 1   21   33   23 o   3.8926   0.9010   0.1798   0.0801   0.1468   0.1040   0.2278   0.1255   3.5352   1.2156   4.2500   1.3302 -0.7148101 1.801943 
1 1 1   21   33   24 o   2.3219   0.7398  -0.0243   0.0730  -0.0477   0.1036  -0.0013   0.1029   2.2098   1.0161   2.4340   1.0754 -0.2241704 1.479522 
1 1 1   21   33   25 o   2.4014   0.7522  -0.0059   0.0717  -0.0258   0.0999   0.0154   0.1030   2.2724   1.0281   2.5304   1.0982 -0.2580695 1.504319 
1 1 1   21   33   26 o   3.5004   0.7879   0.1415   0.0642   0.1891   0.0910   0.0943   0.0907   3.9825   1.1048   3.0183   1.1237 0.9641187 1.575844 
1 1 1   21   33   27 o   3.9660   0.7279   0.1876   0.0609   0.2484   0.0839   0.1200   0.0884   4.6776   0.9294   3.2544   1.1206 1.423164 1.455854 
1 1 1   21   33   28 o   3.8255   0.7101   0.1696   0.0552   0.1942   0.0806   0.1479   0.0758   4.0893   0.9936   3.5617   1.0147 0.5275290 1.420185 
1 1 1   21   33   29 o   3.6142   0.7063   0.1510   0.0528   0.1688   0.0773   0.1355   0.0723   3.8066   1.0018   3.4219   0.9959 0.3846390 1.412574 
1 1 1   21   33   30 o   2.3249   0.6729   0.0302   0.0505   0.0539   0.0717   0.0069   0.0712   2.5227   0.9845   2.1270   0.9177 0.3956747 1.345892 
1 1 1   21   33   31 o   2.2229   0.6414   0.0164   0.0485  -0.0364   0.0696   0.0664   0.0677   1.8283   0.8373   2.6175   0.9718 -0.7892008 1.282805 
1 1 1   21   33   32 o   2.6810   0.6656   0.0720   0.0460   0.1046   0.0642   0.0377   0.0659   3.0434   0.9513   2.3185   0.9312 0.7248950 1.331222 
1 1 1   21   33   33 o   3.0334   0.6393   0.1033   0.0422   0.0833   0.0592   0.1239   0.0602   2.7665   0.9175   3.3003   0.8906 -0.5338242 1.278665 
1 1 1   21   33   34 o   3.1340   0.6181   0.1111   0.0404   0.1253   0.0572   0.0969   0.0572   3.3288   0.8544   2.9392   0.8934 0.3896556 1.236235 
1 1 1   21   34    0 o   5.2689   0.8585   0.3373   0.1112   0.3373   0.1112   0.3373   0.1112   5.2689   1.2141   5.2689   1.2141 0.000000 0.000000 
1 1 1   21   34    1 o   8.4113   0.4845   0.7516   0.0812   0.7968   0.1123   0.7022   0.1174   8.7036   0.6450   8.1189   0.7232 0.5847692 0.9690537 
1 1 1   21   34    2 o   3.9535   0.8794   0.1908   0.0787   0.1544   0.1110   0.2276   0.1115   3.6098   1.2544   4.2972   1.2328 -0.6873796 1.758754 
1 1 1   21   34    3 o   3.8300   0.8783   0.1772   0.0784   0.2179   0.1105   0.1359   0.1113   4.2078   1.2337   3.4521   1.2504 0.7556698 1.756613 
1 1 1   21   34    4 o   2.5615   0.7999   0.0015   0.0804  -0.0170   0.1110   0.0219   0.1167   2.4324   1.0929   2.6905   1.1683 -0.2581012 1.599786 
1 1 1   21   34    5 o   5.3221   0.7487   0.3299   0.0779   0.2465   0.1091   0.4166   0.1112   4.4960   1.1934   6.1481   0.9044 -1.652034 1.497399 
1 1 1   21   34    6 o   2.3683   0.7671  -0.0437   0.0824  -0.0747   0.1193  -0.0154   0.1140   2.2667   1.0606   2.4700   1.1086 -0.2033341 1.534261 
1 1 1   21   34    7 o   7.7701   0.4957   0.6399   0.0768   0.5768   0.1067   0.7078   0.1107   7.3574   0.7249   8.1828   0.6763 -0.8253937 0.9914390 
1 1 1   21   34    8 o   2.8231   0.8308   0.0511   0.0783   0.0767   0.1099   0.0248   0.1115   2.9846   1.2008   2.6616   1.1485 0.3229620 1.661570 
1 1 1   21   34    9 o   10.158   0.3732   1.0716   0.0754   1.1168   0.1030   1.0193   0.1107   10.410   0.4949   9.9052   0.5588 0.5048265 0.7464355 
1 1 1   21   34   10 o   2.3851   0.7580  -0.0275   0.0777   0.0212   0.1061  -0.0839   0.1142   2.5932   1.1197   2.1770   1.0221 0.4162290 1.516092 
1 1 1   21   34   11 o   4.2702   0.8398   0.2210   0.0748   0.2576   0.1084   0.1877   0.1034   4.6117   1.1722   3.9287   1.2028 0.6830857 1.679569 
1 1 1   21   34   12 o   2.4869   0.7721   0.0051   0.0739  -0.0020   0.1031   0.0125   0.1059   2.4326   1.0754   2.5411   1.1082 -0.1085382 1.544203 
1 1 1   21   34   13 o   3.8553   0.7957   0.1657   0.0741   0.2915   0.1073   0.0509   0.1025   4.9571   1.1103   2.7535   1.1402 2.203599 1.591459 
1 1 1   21   34   14 o   4.4154   0.8031   0.2416   0.0744   0.3089   0.1001   0.1587   0.1111   5.1822   1.0012   3.6486   1.2560 1.533682 1.606235 
1 1 1   21   34   15 o   2.7954   0.8179   0.0525   0.0750   0.0716   0.1063   0.0336   0.1058   2.9254   1.1794   2.6654   1.1335 0.2599761 1.635769 
1 1 1   21   34   16 o   2.7384   0.8257   0.0350   0.0797   0.0213   0.1097   0.0504   0.1159   2.6260   1.1364   2.8508   1.1982 -0.2247598 1.651331 
1 1 1   21   34   17 f   2.5596   0.7932  -0.0059   0.0798   0.0611   0.1158  -0.0664   0.1101   2.9182   1.2103   2.2011   1.0256 0.7170763 1.586348 
1 1 1   21   34   18 o   2.9611   0.8513   0.0590   0.0821   0.1256   0.1183  -0.0028   0.1139   3.3884   1.2788   2.5339   1.1241 0.8544219 1.702617 
1 1 1   21   34   19 o   3.0146   0.8283   0.0746   0.0754   0.1437   0.1085   0.0099   0.1050   3.5118   1.2382   2.5174   1.1005 0.9944818 1.656526 
1 1 1   21   34   20 o   3.1098   0.8389   0.0974   0.0732   0.0744   0.1051   0.1190   0.1019   2.9379   1.1776   3.2816   1.1953 -0.3436854 1.677892 
1 1 1   21   34   21 f   2.4426   0.7576   0.0019   0.0715   0.0282   0.1019  -0.0235   0.1003   2.5976   1.1088   2.2877   1.0327 0.3098302 1.515228 
1 1 1   21   34   22 o   2.6362   0.7613   0.0415   0.0661  -0.0076   0.0959   0.0860   0.0913   2.3251   1.0314   2.9474   1.1200 -0.6222234 1.522517 
1 1 1   21   34   23 f   3.2757   0.7585   0.1232   0.0573   0.1280   0.0808   0.1183   0.0813   3.3282   1.0707   3.2232   1.0748 0.1049738 1.517059 
1 1 1   21   34   24 o   3.2426   0.7324   0.1183   0.0555   0.0776   0.0784   0.1591   0.0785   2.7980   1.0443   3.6872   1.0272 -0.8892725 1.464797 
1 1 1   21   34   25 o   2.1798   0.6654  -0.0330   0.0586  -0.1209   0.0804   0.0663   0.0855   1.6192   0.7864   2.7404   1.0735 -1.121282 1.330724 
1 1 1   21   34   26 o   1.9997   0.6423  -0.0292   0.0558  -0.0290   0.0782  -0.0295   0.0798   1.9903   0.9039   2.0092   0.9127 -0.1898205E-01 1.284532 
1 1 1   21   34   27 o   1.9514   0.6265  -0.0323   0.0534  -0.0568   0.0739  -0.0056   0.0772   1.7839   0.8348   2.1189   0.9345 -0.3350047 1.253039 
1 1 1   21   34   28 o   2.7585   0.7079   0.0773   0.0510   0.0938   0.0701   0.0588   0.0743   2.9275   0.9984   2.5895   1.0037 0.3380392 1.415733 
1 1 1   21   34   29 o   2.2490   0.6617   0.0250   0.0492   0.0209   0.0686   0.0294   0.0706   2.2022   0.9234   2.2959   0.9480 -0.9365582E-01 1.323392 
1 1 1   21   34   30 o   1.7670   0.5707  -0.0315   0.0450  -0.0235   0.0635  -0.0397   0.0639   1.8121   0.8197   1.7219   0.7942 0.9025598E-01 1.141370 
1 1 1   21   34   31 o   2.3099   0.7478  -0.0509   0.0790  -0.1050   0.1118   0.0031   0.1117   2.0750   0.9878   2.5447   1.1230 -0.4696405 1.495595 
1 1 1   21   35    0 o   2.0322   0.8991   0.0442   0.1035   0.0442   0.1035   0.0442   0.1035   2.0322   1.2715   2.0322   1.2715 0.000000 0.000000 
1 1 1   21   35    1 o   4.3447   0.8063   0.2268   0.0712   0.2505   0.1020   0.2043   0.0994   4.5784   1.1215   4.1110   1.1588 0.4674215 1.612661 
1 1 1   21   35    2 o   5.5323   0.6493   0.3414   0.0701   0.3737   0.1004   0.3106   0.0979   5.8508   0.8579   5.2138   0.9749 0.6369624 1.298624 
1 1 1   21   35    3 o   2.7904   0.7849   0.0359   0.0735  -0.0638   0.1037   0.1365   0.1041   2.1403   0.9966   3.4405   1.2130 -1.300201 1.569843 
1 1 1   21   35    4 o   2.6051   0.7863   0.0274   0.0727   0.0456   0.1022   0.0087   0.1034   2.7148   1.1322   2.4954   1.0915 0.2193952 1.572638 
1 1 1   21   35    5 o   2.2738   0.7313  -0.0369   0.0737  -0.0031   0.1026  -0.0730   0.1058   2.4218   1.0716   2.1257   0.9955 0.2960820 1.462631 
1 1 1   21   35    6 o   7.1184   0.4869   0.5370   0.0685   0.4387   0.0950   0.6434   0.0988   6.4075   0.7414   7.8293   0.6312 -1.421791 0.9737508 
1 1 1   21   35    7 o   2.3899   0.7619  -0.0244   0.0776  -0.0023   0.1099  -0.0464   0.1096   2.4979   1.1066   2.2820   1.0475 0.2159748 1.523743 
1 1 1   21   35    8 o   3.2613   0.8479   0.1161   0.0727   0.1096   0.1011   0.1231   0.1045   3.1979   1.1874   3.3248   1.2108 -0.1269395 1.695859 
1 1 1   21   35    9 o   3.3630   0.8359   0.1276   0.0702   0.1039   0.0974   0.1531   0.1012   3.1336   1.1647   3.5924   1.1994 -0.4588275 1.671849 
1 1 1   21   35   10 o   2.5595   0.7745   0.0168   0.0733   0.0636   0.0985  -0.0414   0.1098   2.8128   1.1347   2.3063   1.0543 0.5064745 1.548919 
1 1 1   21   35   11 o   4.1090   0.8383   0.2062   0.0735   0.2369   0.1018   0.1728   0.1062   4.4386   1.1405   3.7793   1.2288 0.6592410 1.676504 
1 1 1   21   35   12 o   2.7774   0.8148   0.0495   0.0747   0.0732   0.1074   0.0273   0.1041   2.9430   1.1857   2.6119   1.1180 0.3311357 1.629672 
1 1 1   21   35   13 o   3.5793   0.8817   0.1505   0.0775   0.1630   0.1137   0.1395   0.1059   3.6882   1.2703   3.4704   1.2230 0.2177961 1.763361 
1 1 1   21   35   14 o   4.2830   0.8012   0.2182   0.0710   0.1629   0.0974   0.2808   0.1036   3.6903   1.1744   4.8757   1.0903 -1.185438 1.602476 
1 1 1   21   35   15 o   2.8984   0.7861   0.0559   0.0722   0.1512   0.1008  -0.0448   0.1036   3.5736   1.1967   2.2231   1.0197 1.350535 1.572202 
1 1 1   21   35   16 o   3.5195   0.8137   0.1449   0.0670   0.1754   0.0944   0.1138   0.0951   3.8257   1.1450   3.2134   1.1565 0.6123137 1.627435 
1 1 1   21   35   17 f   3.4413   0.7898   0.1383   0.0625   0.1531   0.0872   0.1227   0.0896   3.5987   1.1056   3.2838   1.1282 0.3149250 1.579630 
1 1 1   21   35   18 o   3.1139   0.7516   0.1009   0.0597   0.0450   0.0832   0.1601   0.0856   2.5468   1.0368   3.6810   1.0884 -1.134215 1.503178 
1 1 1   21   35   19 o   3.8668   0.6901   0.1736   0.0536   0.1928   0.0751   0.1537   0.0765   4.1039   0.9353   3.6298   1.0150 0.4741089 1.380191 
1 1 1   21   35   20 o   2.8361   0.7360   0.0801   0.0557   0.1068   0.0783   0.0527   0.0793   3.0950   1.0550   2.5773   1.0265 0.5177367 1.471980 
1 1 1   21   35   21 o   5.6111   0.4574   0.3313   0.0513   0.3449   0.0729   0.3179   0.0723   5.7299   0.6358   5.4923   0.6578 0.2376876 0.9148356 
1 1 1   21   35   22 o   2.1675   0.6615  -0.0056   0.0550  -0.0592   0.0787   0.0454   0.0769   1.8415   0.8616   2.4936   1.0039 -0.6520512 1.322911 
1 1 1   21   35   23 o   3.1635   0.6705   0.1061   0.0515   0.1826   0.0734   0.0320   0.0722   3.9916   0.9353   2.3355   0.9609 1.656084 1.340932 
1 1 1   21   35   24 o   2.0259   0.6302  -0.0148   0.0509   0.0261   0.0730  -0.0534   0.0709   2.2951   0.9568   1.7566   0.8203 0.5385123 1.260337 
1 1 1   21   35   25 o   4.3476   0.5830   0.2112   0.0491   0.2412   0.0672   0.1768   0.0719   4.7657   0.7053   3.9296   0.9285 0.8361297 1.166003 
1 1 1   21   35   26 o   2.3157   0.6512   0.0306   0.0483   0.0730   0.0662  -0.0178   0.0707   2.6779   0.9648   1.9534   0.8750 0.7245430 1.302447 
1 1 1   21   36    0 o   1.3664   0.6699  -0.0463   0.0835  -0.0463   0.0835  -0.0463   0.0835   1.3664   0.9473   1.3664   0.9473 0.000000 0.000000 
1 1 1   21   36    1 o   2.4468   0.7120   0.0273   0.0585  -0.0181   0.0825   0.0733   0.0830   2.1085   0.9450   2.7852   1.0653 -0.6767058 1.424047 
1 1 1   21   36    2 o   1.9569   0.6372  -0.0492   0.0585  -0.0182   0.0822  -0.0810   0.0833   2.1037   0.9429   1.8102   0.8574 0.2935286 1.274453 
1 1 1   21   36    3 o   4.6794   0.6142   0.2431   0.0562   0.2273   0.0799   0.2584   0.0790   4.4702   0.9255   4.8887   0.8079 -0.4184494 1.228471 
1 1 1   21   36    4 o   2.3965   0.7140   0.0255   0.0585   0.0349   0.0826   0.0160   0.0829   2.4639   1.0220   2.3291   0.9974 0.1348979 1.428047 
1 1 1   21   36    5 o   4.4125   0.6750   0.2228   0.0577   0.2166   0.0786   0.2301   0.0851   4.3585   0.9288   4.4666   0.9797 -0.1081066 1.350041 
1 1 1   21   36    6 o   1.9515   0.6444  -0.0615   0.0619  -0.0595   0.0882  -0.0633   0.0869   1.9688   0.9176   1.9342   0.9052 0.3455901E-01 1.288893 
1 1 1   21   36    7 o   2.5783   0.7376   0.0439   0.0603   0.0115   0.0846   0.0773   0.0859   2.3171   1.0001   2.8394   1.0844 -0.5223055 1.475161 
1 1 1   21   36    8 o   2.1969   0.6932  -0.0311   0.0646   0.0325   0.0915  -0.0943   0.0912   2.5304   1.0640   1.8635   0.8888 0.6668569 1.386364 
1 1 1   21   36    9 o   2.1244   0.6779  -0.0266   0.0616  -0.0412   0.0856  -0.0108   0.0887   2.0235   0.9275   2.2253   0.9889 -0.2018156 1.355786 
1 1 1   21   36   10 o   2.8744   0.7510   0.0780   0.0592   0.0358   0.0824   0.1232   0.0852   2.4681   1.0219   3.2807   1.1007 -0.8126588 1.501958 
1 1 1   21   36   11 o   2.2589   0.7006  -0.0007   0.0610   0.0147   0.0836  -0.0183   0.0894   2.3272   0.9991   2.1907   0.9825 0.1364594 1.401262 
1 1 1   21   36   12 o   2.5241   0.7126   0.0472   0.0547   0.0292   0.0757   0.0668   0.0791   2.3499   0.9769   2.6984   1.0376 -0.3485081 1.425151 
1 1 1   21   36   13 o   2.5792   0.7201   0.0548   0.0547   0.0555   0.0782   0.0542   0.0766   2.5915   1.0234   2.5669   1.0133 0.2455854E-01 1.440196 
1 1 1   21   36   14 o   2.6841   0.7118   0.0694   0.0517   0.0667   0.0725   0.0722   0.0736   2.6531   1.0012   2.7150   1.0121 -0.6198740E-01 1.423620 
1 1 1   21   36   15 o   1.9982   0.6266  -0.0164   0.0507  -0.0459   0.0711   0.0144   0.0725   1.7984   0.8326   2.1981   0.9366 -0.3996899 1.253172 
1 1 1   21   36   16 o   2.3051   0.6632   0.0275   0.0491  -0.0023   0.0671   0.0619   0.0721   2.0073   0.8785   2.6028   0.9938 -0.5954957 1.326420 
1 1 1   21   36   17 o   2.2585   0.6451   0.0258   0.0472   0.0641   0.0665  -0.0131   0.0671   2.5840   0.9621   1.9330   0.8595 0.6510508 1.290108 
1 1 1   21   36   18 o   2.5838   0.6297   0.0543   0.0455   0.1231   0.0647  -0.0134   0.0642   3.2790   0.9381   1.8886   0.8401 1.390398 1.259311 
1 1 1   21   36   19 o   3.5303   0.6128   0.1412   0.0430   0.1387   0.0606   0.1437   0.0611   3.4986   0.8685   3.5620   0.8649 -0.6347799E-01 1.225694 
1 1 1   21   36   20 o   1.9801   0.6034   0.0038   0.0436   0.0150   0.0617  -0.0075   0.0615   2.0682   0.8719   1.8919   0.8344 0.1763192 1.206780 
1 1 1   21   36   21 o   1.8464   0.5813  -0.0166   0.0437   0.0032   0.0636  -0.0342   0.0602   1.9991   0.8650   1.6937   0.7769 0.3054364 1.162665 
1 1 1   21   36   22 o   2.4967   0.7387   0.0324   0.0623   0.0549   0.0801  -0.0020   0.0991   2.6022   1.0332   2.3912   1.0561 0.2109838 1.477431 
1 1 1   21   37    0 o   7.1360   0.3307   0.5226   0.0662   0.5226   0.0662   0.5226   0.0662   7.1360   0.4677   7.1360   0.4677 0.000000 0.000000 
1 1 1   21   37    1 o   6.0091   0.3995   0.3753   0.0479   0.4079   0.0686   0.3443   0.0670   6.2705   0.5469   5.7476   0.5824 0.5229044 0.7989838 
1 1 1   21   37    2 o   3.1383   0.6454   0.1012   0.0507   0.0112   0.0716   0.1920   0.0719   2.1637   0.9266   4.1128   0.8985 -1.949093 1.290717 
1 1 1   21   37    3 o   3.0426   0.7249   0.1029   0.0529   0.1221   0.0726   0.0811   0.0773   3.2598   1.0099   2.8254   1.0401 0.4343784 1.449739 
1 1 1   21   37    4 o   2.3340   0.6806   0.0221   0.0537   0.0651   0.0760  -0.0206   0.0759   2.6609   1.0190   2.0071   0.9026 0.6537337 1.361245 
1 1 1   21   37    5 o   2.5370   0.7065   0.0529   0.0527   0.0568   0.0740   0.0488   0.0750   2.5686   1.0001   2.5055   0.9982 0.6307197E-01 1.413020 
1 1 1   21   37    6 o   2.6172   0.6778   0.0542   0.0513   0.1166   0.0723  -0.0090   0.0728   3.1944   1.0115   2.0399   0.9026 1.154525 1.355637 
1 1 1   21   37    7 o   2.3950   0.6769   0.0423   0.0491   0.0470   0.0679   0.0372   0.0710   2.4249   0.9550   2.3650   0.9594 0.5987549E-01 1.353749 
1 1 1   21   37    8 o   2.4988   0.6667   0.0518   0.0475   0.0157   0.0670   0.0884   0.0674   2.1412   0.9059   2.8564   0.9784 -0.7151818 1.333378 
1 1 1   21   37    9 o   2.1773   0.6269  -0.0039   0.0506  -0.0993   0.0745   0.0777   0.0689   1.6098   0.7762   2.7449   0.9848 -1.135121 1.253888 
1 1 1   21   37   10 o   3.0462   0.6616   0.1048   0.0444   0.1160   0.0620   0.0931   0.0635   3.1914   0.9207   2.9010   0.9503 0.2904189 1.323169 
1 1 1   21   37   11 o   2.5357   0.6447   0.0574   0.0445   0.1006   0.0630   0.0146   0.0628   2.9927   0.9440   2.0788   0.8782 0.9138916 1.289307 
1 1 1   21   37   12 o   2.8304   0.6621   0.0878   0.0441   0.1016   0.0603   0.0719   0.0647   3.0035   0.9184   2.6573   0.9538 0.3462205 1.324101 
1 1 1   21   37   13 o   2.0329   0.6179   0.0058   0.0456  -0.0096   0.0674   0.0189   0.0620   1.9608   0.8678   2.1051   0.8800 -0.1443112 1.235890 
1 1 1   21   37   14 o   1.8845   0.5841  -0.0098   0.0431   0.0173   0.0609  -0.0370   0.0611   2.0773   0.8706   1.6918   0.7788 0.3855274 1.168110 
1 1 1   21   37   15 o   3.6289   0.5881   0.1480   0.0419   0.1631   0.0595   0.1332   0.0589   3.8270   0.8032   3.4308   0.8592 0.3962884 1.176139 
1 1 1   22    1    0 o  566.997   3.4729  3217.16   55.685  3217.16   55.685  3217.16   55.685  566.997   4.9114  566.997   4.9114 0.000000 0.000000 
1 1 1   22    1    1 o  167.802   1.6048  281.369   5.3757  277.501   7.3571  285.800   7.8741  166.567   2.2084  169.038   2.3291 -2.470612 3.209653 
1 1 1   22    1    2 o  123.335   1.6532  152.104   4.0774  155.205   5.8245  149.123   5.7099  124.567   2.3379  122.102   2.3382 2.465317 3.306473 
1 1 1   22    1    3 o  375.333   2.2317  1408.86   16.724  1417.41   24.404  1401.28   22.965  376.403   3.2418  374.263   3.0680 2.139221 4.463356 
1 1 1   22    1    4 o  337.561   2.2330  1140.02   15.075  1147.97   21.264  1131.98   21.374  338.746   3.1386  336.377   3.1771 2.369202 4.465990 
1 1 1   22    1    5 o  349.520   2.3640  1220.88   16.480  1239.82   24.308  1204.78   22.419  352.019   3.4526  347.020   3.2302 4.998505 4.728093 
1 1 1   22    1    6 o  291.529   2.0763  850.780   12.062  856.973   16.405  843.491   17.796  292.690   2.8024  290.368   3.0644 2.321381 4.152602 
1 1 1   22    1    7 o  261.208   1.8724  682.335   9.7708  678.818   13.485  686.223   14.177  260.501   2.5883  261.914   2.7063 -1.413208 3.744834 
1 1 1   22    1    8 o   59.107   2.7652   35.033   3.2573   38.557   4.6173   31.542   4.5957   62.074   3.7192   56.140   4.0931 5.934311 5.530443 
1 1 1   22    1    9 o  236.122   1.9660  559.301   9.0948  565.643   11.770  549.904   14.327  237.797   2.4749  234.447   3.0555 3.350189 3.932094 
1 1 1   22    1   10 f   63.320   2.6481   39.607   3.3259   44.127   5.1208   36.310   4.3741   66.403   3.8559   60.237   3.6307 6.165276 5.296200 
1 1 1   22    1   11 o  260.458   1.8430  678.694   9.5994  690.428   13.569  666.939   13.582  262.713   2.5825  258.204   2.6301 4.509277 3.686040 
1 1 1   22    1   12 o  202.916   1.7886  411.890   7.2572  412.290   10.378  411.507   10.152  203.012   2.5560  202.820   2.5028 0.1913757 3.577267 
1 1 1   22    1   13 o  455.400   2.5304  2075.37   23.044  2065.94   32.300  2085.15   32.886  454.349   3.5545  456.451   3.6024 -2.102173 5.060803 
1 1 1   22    1   14 o   63.268   2.5101   40.005   3.1702   39.171   4.3341   40.965   4.6492   62.561   3.4639   63.975   3.6336 -1.413944 5.020140 
1 1 1   22    1   15 o  177.277   1.3476  314.310   4.7597  313.816   6.4535  314.901   7.0482  177.126   1.8217  177.428   1.9862 -0.3017578 2.695134 
1 1 1   22    1   16 o  176.065   1.3426  309.519   4.7079  316.038   7.0194  304.189   6.3471  177.745   1.9746  174.385   1.8198 3.359436 2.685281 
1 1 1   22    1   17 o  226.253   1.4037  512.138   6.3512  515.685   8.9346  508.514   9.0301  227.046   1.9676  225.460   2.0026 1.585587 2.807439 
1 1 1   22    1   18 o  101.289   1.2771  102.662   2.5838  103.343   3.5715  101.915   3.7426  101.642   1.7569  100.936   1.8540 0.7061539 2.554190 
1 1 1   22    1   19 f   48.232   2.0034   23.267   1.9309   22.935   2.6676   23.633   2.7984   47.871   2.7863   48.593   2.8794 -0.7224846 4.006764 
1 1 1   22    1   20 o  259.213   1.6865  671.772   8.7194  679.791   12.849  664.928   11.871  260.640   2.4649  257.786   2.3025 2.853943 3.373030 
1 1 1   22    1   21 o   47.504   1.7888   22.579   1.6993   22.853   2.4270   22.316   2.3801   47.786   2.5394   47.221   2.5202 0.5642586 3.577693 
1 1 1   22    1   22 o  148.783   1.1022  221.302   3.2786  228.346   4.7015  214.634   4.5745  151.086   1.5559  146.479   1.5615 4.606628 2.204313 
1 1 1   22    1   23 o  167.543   1.1295  280.660   3.7836  288.395   5.4254  273.336   5.2792  169.789   1.5977  165.297   1.5969 4.492279 2.258919 
1 1 1   22    1   24 o  275.778   1.7163  760.583   9.3805  756.220   12.437  766.339   14.286  274.879   2.2623  276.677   2.5817 -1.797791 3.432689 
1 1 1   22    1   25 o   50.649   1.6887   26.337   1.6499   22.869   2.6076   28.653   2.1307   47.789   2.7283   53.509   1.9910 -5.719864 3.377487 
1 1 1   22    1   26 o  159.251   1.1115  253.678   3.5396  256.861   5.0610  250.630   4.9522  160.228   1.5793  158.273   1.5644 1.954620 2.222996 
1 1 1   22    1   27 o   89.569   0.9724   80.278   1.7415   79.220   2.4773   81.312   2.4488   88.985   1.3920   90.154   1.3581 -1.168106 1.944735 
1 1 1   22    1   28 o   17.727   3.1216   3.3386   1.1168   2.4996   1.6548   4.0405   1.5135   15.744   4.8112   19.710   3.9788 -3.965981 6.243245 
1 1 1   22    1   29 f  115.917   0.9501  134.525   2.2012  138.702   3.0931  130.239   3.1334  117.743   1.3135  114.091   1.3732 3.651169 1.900238 
1 1 1   22    1   30 o  150.760   1.0719  227.580   3.2273  230.098   4.4600  224.813   4.6758  151.639   1.4706  149.881   1.5598 1.757706 2.143762 
1 1 1   22    1   31 o  135.111   0.9969  182.581   2.6932  188.098   3.8559  177.326   3.7634  137.103   1.4062  133.119   1.4136 3.984314 1.993875 
1 1 1   22    1   32 o  138.813   0.9841  192.780   2.7317  195.705   3.9056  189.979   3.8222  139.844   1.3964  137.783   1.3870 2.060501 1.968202 
1 1 1   22    1   33 o   26.095   2.0055   6.8427   1.0442   6.6641   1.5183   7.0029   1.4383   25.768   2.9461   26.422   2.7217 -0.6540394 4.010921 
1 1 1   22    1   34 o   40.468   1.3175   16.447   1.0632   15.581   1.5362   17.243   1.4731   39.440   1.9475   41.496   1.7750 -2.055885 2.635039 
1 1 1   22    1   35 o   70.966   0.9193   50.404   1.3047   49.854   1.8434   50.956   1.8469   70.578   1.3059   71.354   1.2941 -0.7760773 1.838557 
1 1 1   22    1   36 o   39.116   1.3363   15.316   1.0446   15.675   1.5136   14.990   1.4435   39.552   1.9135   38.680   1.8659 0.8716736 2.672657 
1 1 1   22    1   37 o   87.909   0.8545   77.349   1.4994   77.331   2.1908   77.365   2.0565   87.897   1.2463   87.921   1.1695 -0.2378082E-01 1.709083 
1 1 1   22    1   38 o   44.453   0.9689   19.774   0.8611   19.417   1.1969   20.158   1.2397   44.038   1.3590   44.869   1.3815 -0.8316765 1.937840 
1 1 1   22    1   39 o  124.762   0.8272  155.723   2.0580  154.649   2.8010  156.982   3.0339  124.300   1.1267  125.225   1.2114 -0.9247894 1.654373 
1 1 1   22    1   40 o  102.612   0.7344  105.364   1.5065  104.686   2.0960  106.088   2.1668  102.272   1.0247  102.951   1.0523 -0.6798706 1.468838 
1 1 1   22    1   41 o   38.838   0.9349   15.109   0.7259   15.669   1.0314   14.559   1.0220   39.552   1.3038   38.123   1.3403 1.428638 1.869893 
1 1 1   22    1   42 o   72.353   0.6582   52.395   0.9524   52.038   1.3416   52.758   1.3523   72.104   0.9303   72.601   0.9314 -0.4968643 1.316392 
1 1 1   22    1   43 o   75.926   0.6600   57.658   1.0005   58.494   1.4636   56.925   1.3708   76.440   0.9574   75.412   0.9089 1.027771 1.320056 
1 1 1   22    1   44 o   30.534   0.9448   9.3479   0.5768   9.5894   0.8146   9.1049   0.8169   30.931   1.3169   30.137   1.3553 0.7935867 1.889684 
1 1 1   22    1   45 o   28.713   0.9163   8.2880   0.5246   8.6073   0.7230   7.9332   0.7623   29.302   1.2338   28.125   1.3552 1.177826 1.832653 
1 1 1   22    1   46 o   65.214   0.5801   42.445   0.7547   40.770   1.0250   44.430   1.1154   63.814   0.8031   66.615   0.8372 -2.800056 1.160138 
1 1 1   22    1   47 o   30.870   0.7028   9.5254   0.4313   9.3366   0.5766   9.7653   0.6499   30.527   0.9444   31.214   1.0411 -0.6865273 1.405620 
1 1 1   22    1   48 o   55.166   0.4898   30.485   0.5400   30.897   0.7524   30.048   0.7756   55.552   0.6772   54.780   0.7079 0.7712822 0.9796358 
1 1 1   22    1   49 o   10.874   2.2954   1.2445   0.5408   1.0482   0.8080   1.4038   0.7278   10.261   3.3888   11.488   3.0969 -1.227395 4.590746 
1 1 1   22    1   50 o   28.668   0.9776   8.2753   0.5476   8.2607   0.8724   8.2848   0.7035   28.627   1.5238   28.709   1.2252 -0.8188438E-01 1.955237 
1 1 1   22    1   51 o   33.898   0.7490   11.512   0.5057   11.930   0.7557   11.173   0.6805   34.447   1.0968   33.349   1.0203 1.098522 1.498060 
1 1 1   22    1   52 o   31.767   0.7113   10.116   0.4509   10.551   0.6654   9.7465   0.6130   32.393   1.0271   31.140   0.9843 1.253061 1.422610 
1 1 1   22    1   53 o   30.605   0.8335   9.5942   0.4953   10.125   0.6394   8.7980   0.7832   31.716   1.0080   29.494   1.3277 2.221779 1.666955 
1 1 1   22    1   54 f   70.674   0.5751   50.225   0.8113   50.518   1.1154   49.896   1.1823   70.905   0.7865   70.443   0.8392 0.4615173 1.150149 
1 1 1   22    1   55 o   35.524   0.5385   12.651   0.3816   13.163   0.5641   12.219   0.5183   36.180   0.7796   34.868   0.7432 1.312817 1.077055 
1 1 1   22    1   56 o   7.3347   1.6110   0.5419   0.2713   0.8117   0.4020   0.3162   0.3676   8.5971   2.2944   6.0724   2.2620 2.524662 3.221973 
1 1 1   22    1   57 o   5.6607   1.5378   0.2447   0.2448   0.3200   0.3606   0.1802   0.3335   6.0271   2.2412   5.2944   2.1064 0.7326517 3.075668 
1 1 1   22    1   58 o   10.725   1.0430   1.1845   0.2230   1.3083   0.3302   1.0806   0.3025   11.238   1.4690   10.211   1.4811 1.027546 2.086044 
1 1 1   22    1   59 o   4.8847   1.3483   0.1688   0.1931   0.0841   0.2752   0.2511   0.2711   4.5018   1.8662   5.2676   1.9464 -0.7658877 2.696521 
1 1 1   22    1   60 o   18.692   0.4653   3.5322   0.1739   3.5222   0.2466   3.5422   0.2454   18.664   0.6606   18.719   0.6555 -0.5453682E-01 0.9306192 
1 1 1   22    1   61 o   4.6593   1.2069   0.1979   0.1522   0.2900   0.2100   0.0960   0.2209   5.1946   1.7275   4.1239   1.6859 1.070764 2.413842 
1 1 1   22    1   62 o   15.636   0.5036   2.4853   0.1561   2.5595   0.2387   2.4299   0.2063   15.821   0.7543   15.452   0.6675 0.3684521 1.007214 
1 1 1   22    1   63 o   12.605   0.6439   1.6591   0.1503   1.6365   0.2671   1.6696   0.1818   12.447   1.0728   12.764   0.7123 -0.3171740 1.287784 
1 1 1   22    1   64 o   4.0214   1.1064   0.1460   0.1276   0.1349   0.1916   0.1548   0.1710   4.0120   1.5963   4.0307   1.5326 -0.1864100E-01 2.212876 
1 1 1   22    1   65 o   3.3835   1.0264   0.0398   0.1243   0.0146   0.1877   0.0595   0.1659   3.3568   1.4695   3.4102   1.4333 -0.5334449E-01 2.052751 
1 1 1   22    1   66 o   5.4463   1.0223   0.3634   0.1124   0.3678   0.1734   0.3603   0.1476   5.4169   1.5321   5.4758   1.3539 -0.5887318E-01 2.044595 
1 1 1   22    1   67 o   3.5981   0.9287   0.1452   0.0947   0.0213   0.1596   0.2125   0.1177   3.0358   1.3407   4.1605   1.2855 -1.124758 1.857370 
1 1 1   22    1   68 o   3.0990   0.9398   0.0567   0.1042   0.0229   0.1653   0.0789   0.1342   3.0543   1.3546   3.1437   1.3031 -0.8939385E-01 1.879690 
1 1 1   22    1   69 o   3.0370   0.9272   0.0228   0.1052  -0.0571   0.1400   0.1264   0.1595   2.5358   1.1719   3.5383   1.4372 -1.002526 1.854373 
1 1 1   22    1   70 o   2.6207   0.8191   0.0041   0.0845   0.0058   0.1206   0.0025   0.1183   2.6395   1.1656   2.6019   1.1510 0.3760195E-01 1.638132 
1 1 1   22    1   71 o   3.9394   0.8770   0.1876   0.0754   0.1977   0.1247   0.1818   0.0947   3.9870   1.3310   3.8919   1.1423 0.9514403E-01 1.754030 
1 1 1   22    1   72 o   2.6469   0.8127   0.0185   0.0802   0.0356   0.1142   0.0019   0.1126   2.7479   1.1734   2.5458   1.1249 0.2021337 1.625495 
1 1 1   22    1   73 o   2.8331   0.7986   0.0600   0.0706   0.0088   0.0998   0.1112   0.0998   2.4602   1.0742   3.2061   1.1819 -0.7459319 1.597107 
1 1 1   22    1   74 o   3.0060   0.7674   0.0570   0.0674  -0.0382   0.0884   0.1887   0.1040   2.0753   0.9477   3.9367   1.2071 -1.861443 1.534715 
1 1 1   22    1   75 o   2.3008   0.6957   0.0022   0.0588  -0.0443   0.0801   0.0564   0.0865   1.9351   0.8913   2.6665   1.0684 -0.7313824 1.391425 
1 1 1   22    2    0 o  120.004   2.1809  144.327   7.3915  144.327   7.3915  144.327   7.3915  120.004   3.0842  120.004   3.0842 0.000000 0.000000 
1 1 1   22    2    1 f  370.576   2.4584  1374.28   18.186  1377.61   24.975  1370.52   26.533  371.061   3.3653  370.091   3.5847 0.9698792 4.916857 
1 1 1   22    2    2 o  143.002   2.2205  204.437   6.3451  201.054   8.7638  208.163   9.1987  141.761   3.0910  144.243   3.1886 -2.482361 4.440915 
1 1 1   22    2    3 f  246.141   1.9977  605.865   9.8312  584.108   13.771  628.478   14.039  241.636   2.8496  250.647   2.8006 -9.011383 3.995476 
1 1 1   22    2    4 o  417.822   2.6484  1746.41   22.128  1775.95   31.662  1718.20   30.937  421.274   3.7579  414.370   3.7330 6.904388 5.296886 
1 1 1   22    2    5 o  268.557   2.2781  718.758   12.149  698.945   16.146  744.622   18.446  264.314   3.0542  272.799   3.3809 -8.485657 4.556221 
1 1 1   22    2    6 o   87.403   2.0300   76.455   3.5434   81.792   5.0409   71.242   4.9818   90.421   2.7874   84.386   2.9518 6.034546 4.059905 
1 1 1   22    2    7 o  352.018   2.5343  1240.04   17.768  1240.36   24.055  1239.66   26.357  352.078   3.4162  351.958   3.7443 0.1200867 5.068562 
1 1 1   22    2    8 o  145.487   1.9684  211.442   5.7226  204.312   7.8956  219.332   8.3060  142.908   2.7625  148.067   2.8048 -5.158630 3.936785 
1 1 1   22    2    9 o  176.123   1.6340  310.910   5.7078  315.305   7.6265  305.312   8.6061  177.545   2.1478  174.701   2.4631 2.843475 3.267966 
1 1 1   22    2   10 o  175.993   1.4276  309.561   5.0089  312.886   7.4048  306.756   6.8011  176.862   2.0934  175.124   1.9418 1.737900 2.855294 
1 1 1   22    2   11 o  253.272   1.5388  641.639   7.7932  640.232   10.919  643.100   11.127  252.989   2.1579  253.554   2.1942 -0.5646362 3.077514 
1 1 1   22    2   12 o  201.600   1.5238  406.357   6.0901  405.021   8.0877  408.106   9.2554  201.222   2.0097  201.978   2.2912 -0.7561646 3.047658 
1 1 1   22    2   13 o  256.150   1.9068  655.953   9.7627  641.446   13.524  671.737   14.107  253.196   2.6707  259.103   2.7223 -5.906448 3.813609 
1 1 1   22    2   14 o  272.798   1.7721  741.218   9.5461  724.132   12.477  765.340   14.825  269.034   2.3189  276.561   2.6802 -7.527313 3.544122 
1 1 1   22    2   15 o  300.850   1.6989  905.591   10.221  905.324   14.356  905.865   14.557  300.806   2.3862  300.894   2.4189 -0.8758545E-01 3.397836 
1 1 1   22    2   16 o  347.475   1.8940  1207.81   13.157  1194.38   18.302  1222.17   18.926  345.479   2.6487  349.470   2.7079 -3.990967 3.787925 
1 1 1   22    2   17 f  185.292   1.2662  343.206   4.6869  338.768   6.4555  348.152   6.8156  184.028   1.7540  186.557   1.8267 -2.528824 2.532422 
1 1 1   22    2   18 o  120.059   1.3770  144.355   3.2991  146.751   4.5400  141.675   4.8024  121.118   1.8742  119.001   2.0178 2.116516 2.753939 
1 1 1   22    2   19 o  154.103   1.1624  237.620   3.5801  239.554   4.9845  235.559   5.1453  154.752   1.6105  153.454   1.6765 1.297806 2.324719 
1 1 1   22    2   20 o  274.762   1.5476  755.419   8.5044  757.340   12.013  753.489   12.041  275.112   2.1833  274.411   2.1940 0.7012329 3.095203 
1 1 1   22    2   21 o   51.561   1.5840   26.585   1.6322   28.151   2.3403   25.102   2.2774   53.039   2.2062   50.083   2.2737 2.956249 3.168092 
1 1 1   22    2   22 o   93.191   1.0881   86.838   2.0275   89.264   2.9021   84.525   2.8337   94.462   1.5361   91.920   1.5414 2.541573 2.176115 
1 1 1   22    2   23 o  148.819   1.0647  221.552   3.1687  221.144   4.4607  221.968   4.5020  148.681   1.5001  148.957   1.5112 -0.2762909 2.129313 
1 1 1   22    2   24 o  242.072   1.4078  586.517   6.8143  600.927   9.6358  572.100   9.6379  245.049   1.9661  239.095   2.0155 5.954224 2.815634 
1 1 1   22    2   25 o  108.599   1.0446  117.778   2.2550  119.887   3.3942  116.112   3.0172  109.465   1.5504  107.733   1.4003 1.732422 2.089144 
1 1 1   22    2   26 o  103.797   0.9836  107.779   2.0357  107.914   2.9993  107.663   2.7719  103.856   1.4440  103.739   1.3360 0.1171875 1.967208 
1 1 1   22    2   27 o   97.659   0.9478   95.237   1.8447   97.485   2.7400   93.373   2.4948   98.709   1.3879   96.608   1.2912 2.101273 1.895658 
1 1 1   22    2   28 o   60.572   1.0500   36.689   1.2684   37.034   1.8690   36.394   1.7270   60.835   1.5361   60.309   1.4318 0.5259590 2.099927 
1 1 1   22    2   29 o   40.512   1.4958   16.447   1.2033   16.339   1.8107   16.531   1.6102   40.390   2.2415   40.634   1.9814 -0.2437172 2.991688 
1 1 1   22    2   30 o   73.341   0.9152   53.480   1.3377   57.925   1.9975   49.866   1.8012   76.086   1.3127   70.597   1.2757 5.489265 1.830420 
1 1 1   22    2   31 o   88.236   0.8756   77.883   1.5370   78.072   2.2970   77.729   2.0681   88.330   1.3002   88.141   1.1732 0.1891632 1.751287 
1 1 1   22    2   32 o  112.325   0.9399  126.516   2.0817  127.819   2.7324  124.714   3.2138  113.022   1.2088  111.627   1.4395 1.395210 1.879732 
1 1 1   22    2   33 o  146.424   0.9812  214.576   2.8733  216.364   4.0765  212.811   4.0507  147.030   1.3863  145.818   1.3889 1.212708 1.962381 
1 1 1   22    2   34 o   27.503   1.7789   7.5831   0.9778   7.6886   1.4148   7.4867   1.3528   27.685   2.5552   27.321   2.4757 0.3633709 3.557821 
1 1 1   22    2   35 o   32.072   1.5297   10.314   0.9793   11.156   1.3970   9.5004   1.3733   33.362   2.0938   30.781   2.2307 2.580256 3.059367 
1 1 1   22    2   36 o   39.917   1.2204   16.016   0.9710   14.966   1.3995   16.991   1.3484   38.648   1.8106   41.187   1.6369 -2.538544 2.440815 
1 1 1   22    2   37 o  133.474   0.8958  178.339   2.3903  178.296   3.3352  178.384   3.4275  133.460   1.2495  133.489   1.2838 -0.2929688E-01 1.791515 
1 1 1   22    2   38 o   75.258   0.7606   56.689   1.1448   55.800   1.6187   57.578   1.6193   74.667   1.0839   75.849   1.0674 -1.181679 1.521271 
1 1 1   22    2   39 o   35.209   1.0800   12.437   0.7595   12.954   1.0627   11.897   1.0858   35.960   1.4776   34.457   1.5756 1.502457 2.160026 
1 1 1   22    2   40 o   48.785   0.8511   23.923   0.8271   25.380   1.1447   22.332   1.1964   50.348   1.1368   47.221   1.2668 3.126930 1.702100 
1 1 1   22    2   41 o   18.409   1.7685   3.4062   0.6497   3.1071   0.9019   3.7289   0.9369   17.566   2.5670   19.251   2.4334 -1.684395 3.537094 
1 1 1   22    2   42 o   46.325   0.8018   21.485   0.7425   22.351   1.0595   20.650   1.0410   47.242   1.1213   45.407   1.1463 1.834854 1.603529 
1 1 1   22    2   43 o   11.745   2.3668   1.4214   0.5861   1.1830   0.8072   1.6871   0.8523   10.823   3.3712   12.667   3.3229 -1.844378 4.733562 
1 1 1   22    2   44 o   57.756   0.7317   33.527   0.8231   33.927   1.0541   32.902   1.3175   58.210   0.9054   57.302   1.1496 0.9082260 1.463326 
1 1 1   22    2   45 f   56.046   0.6334   31.293   0.7072   29.728   0.9510   33.230   1.0578   54.487   0.8727   57.604   0.9181 -3.116444 1.266726 
1 1 1   22    2   46 o   35.095   0.9043   12.647   0.5916   11.528   1.0213   13.213   0.7257   33.877   1.5074   36.313   0.9992 -2.436771 1.808533 
1 1 1   22    2   47 f   63.679   0.5428   40.593   0.6911   41.241   0.9914   39.980   0.9638   64.172   0.7725   63.185   0.7627 0.9876404 1.085545 
1 1 1   22    2   48 o   31.926   0.5295   10.194   0.3356   10.086   0.4471   10.333   0.5080   31.736   0.7043   32.116   0.7908 -0.3798180 1.058994 
1 1 1   22    2   49 o   68.163   0.6601   46.582   0.8959   46.701   1.3324   46.484   1.2103   68.233   0.9764   68.092   0.8887 0.1409149 1.320250 
1 1 1   22    2   50 o   32.136   0.8603   10.355   0.5445   10.587   0.8518   10.195   0.7080   32.423   1.3136   31.849   1.1114 0.5741806 1.720694 
1 1 1   22    2   51 o   43.908   0.6358   19.341   0.5559   19.531   0.8269   19.184   0.7510   44.097   0.9376   43.719   0.8589 0.3781281 1.271528 
1 1 1   22    2   52 o   20.858   0.9542   4.3915   0.3975   4.7262   0.5729   4.0809   0.5520   21.628   1.3245   20.089   1.3738 1.538557 1.908305 
1 1 1   22    2   53 o   40.793   0.6302   16.676   0.5012   16.464   0.6390   17.014   0.8080   40.484   0.7892   41.103   0.9828 -0.6185303 1.260473 
1 1 1   22    2   54 o   34.534   0.5913   11.998   0.4084   12.042   0.5758   11.953   0.5793   34.599   0.8321   34.468   0.8403 0.1305695 1.182582 
1 1 1   22    2   55 o   9.4881   1.5986   1.0117   0.3051   0.6878   0.4526   1.2812   0.4129   8.0230   2.5294   10.953   1.9554 -2.930283 3.197130 
1 1 1   22    2   56 o   11.885   1.1055   1.4546   0.2619   1.6234   0.3793   1.3008   0.3621   12.555   1.5107   11.215   1.6145 1.339269 2.211070 
1 1 1   22    2   57 o   8.7485   1.3452   0.8454   0.2371   0.5048   0.3390   1.1716   0.3317   6.8682   2.1916   10.629   1.5604 -3.760555 2.690350 
1 1 1   22    2   58 o   8.2510   1.3366   0.7556   0.2171   0.6202   0.3093   0.8872   0.3048   7.4662   2.0216   9.0357   1.7490 -1.569491 2.673106 
1 1 1   22    2   59 o   6.1471   1.3361   0.3978   0.1899   0.5856   0.2718   0.2187   0.2655   7.2418   1.8656   5.0524   1.9130 2.189430 2.672104 
1 1 1   22    2   60 o   20.379   0.4249   4.2009   0.1729   4.2737   0.2391   4.1212   0.2503   20.571   0.5812   20.187   0.6200 0.3840752 0.8497804 
1 1 1   22    2   61 o   15.722   0.4802   2.5036   0.1506   2.3990   0.2042   2.6285   0.2230   15.368   0.6642   16.075   0.6937 -0.7070494 0.9603892 
1 1 1   22    2   62 o   6.9555   1.0070   0.5455   0.1367   0.6197   0.1850   0.4563   0.2029   7.6257   1.2129   6.2854   1.6078 1.340266 2.014008 
1 1 1   22    2   63 o   14.421   0.4630   2.1400   0.1326   1.9774   0.1940   2.2828   0.1818   13.881   0.6987   14.961   0.6075 -1.080441 0.9259086 
1 1 1   22    2   64 o   9.7602   0.6184   0.9953   0.1175   1.0142   0.1894   0.9835   0.1499   9.7843   0.9680   9.7362   0.7698 0.4803944E-01 1.236790 
1 1 1   22    2   65 o   5.1336   1.0328   0.3217   0.1116   0.2797   0.1729   0.3517   0.1462   4.8057   1.5675   5.4614   1.3452 -0.6556039 2.065601 
1 1 1   22    2   66 o   3.7851   1.0272   0.1364   0.1120   0.2407   0.1705   0.0574   0.1485   4.3945   1.5516   3.1757   1.3464 1.218796 2.054347 
1 1 1   22    2   67 o   4.0897   0.9845   0.2090   0.1029   0.1114   0.1524   0.2909   0.1396   3.4246   1.4002   4.7548   1.3842 -1.330282 1.968924 
1 1 1   22    2   68 o   3.4051   0.9313   0.1146   0.0956   0.0299   0.1413   0.1862   0.1298   2.9232   1.2773   3.8869   1.3558 -0.9637630 1.862686 
1 1 1   22    2   69 o   3.0478   0.8783   0.0731   0.0863   0.0269   0.1249   0.1152   0.1194   2.7849   1.2089   3.3107   1.2745 -0.5257657 1.756643 
1 1 1   22    2   70 o   3.4687   0.8629   0.1396   0.0743   0.1281   0.1122   0.1486   0.0992   3.3892   1.2524   3.5483   1.1873 -0.1591594 1.725750 
1 1 1   22    2   71 o   2.4603   0.7396   0.0248   0.0633   0.0080   0.0983   0.0368   0.0828   2.4403   1.0658   2.4804   1.0257 -0.4009223E-01 1.479172 
1 1 1   22    2   72 o   4.8316   0.6585   0.2620   0.0610   0.2967   0.0921   0.2349   0.0814   5.1180   0.9343   4.5452   0.9281 0.5728683 1.316931 
1 1 1   22    2   73 o   2.7194   0.7439   0.0672   0.0575   0.0583   0.0856   0.0745   0.0776   2.6756   1.0663   2.7632   1.0374 -0.8763313E-01 1.487706 
1 1 1   22    2   74 o   2.6468   0.7315   0.0558   0.0574   0.0904   0.0828   0.0238   0.0795   2.9448   1.0772   2.3487   0.9900 0.5961006 1.463009 
1 1 1   22    3    0 o   28.870   6.9035   10.784   5.0319   10.784   5.0319   10.784   5.0319   28.870   9.7630   28.870   9.7630 0.000000 0.000000 
1 1 1   22    3    1 o  372.705   2.5670  1388.15   19.114  1429.65   27.836  1351.13   26.291  377.964   3.6823  367.445   3.5776 10.51813 5.134089 
1 1 1   22    3    2 o  386.287   2.4110  1493.60   18.600  1484.52   26.992  1501.81   25.668  385.161   3.5040  387.412   3.3127 -2.250519 4.822033 
1 1 1   22    3    3 o  420.075   2.6552  1765.85   22.306  1750.22   31.311  1781.95   31.784  418.189   3.7436  421.961   3.7663 -3.771515 5.310316 
1 1 1   22    3    4 f  147.094   2.1055  216.723   6.1115  214.954   9.4256  218.006   8.0277  146.569   3.2154  147.618   2.7191 -1.049500 4.210951 
1 1 1   22    3    5 o  294.763   2.3475  866.347   13.807  826.276   18.763  913.681   20.392  287.358   3.2647  302.168   3.3743 -14.80997 4.695089 
1 1 1   22    3    6 f  110.187   2.7708  121.865   5.9888  119.776   9.3977  123.293   7.7712  109.380   4.2959  110.995   3.5007 -1.615379 5.541641 
1 1 1   22    3    7 o  179.316   2.1849  321.664   7.8339  312.047   10.992  331.591   11.167  176.593   3.1123  182.040   3.0673 -5.447754 4.369743 
1 1 1   22    3    8 o  260.455   1.7593  677.553   9.0707  671.045   11.973  686.320   13.896  258.998   2.3115  261.913   2.6528 -2.915771 3.518590 
1 1 1   22    3    9 o  230.776   1.6111  532.769   7.4361  527.328   10.491  538.261   10.542  229.592   2.2847  231.960   2.2723 -2.368271 3.222298 
1 1 1   22    3   10 o  108.118   1.5420  116.673   3.3239  113.756   4.5019  120.169   4.9286  106.637   2.1108  109.600   2.2485 -2.962326 3.084014 
1 1 1   22    3   11 o  193.038   1.3514  372.315   5.2107  364.622   7.1597  380.978   7.5978  190.922   1.8750  195.155   1.9466 -4.232895 2.702786 
1 1 1   22    3   12 o  147.978   1.2519  219.033   3.7050  217.119   5.2277  220.964   5.2518  147.328   1.7742  148.628   1.7668 -1.299103 2.503826 
1 1 1   22    3   13 o  246.878   1.4308  609.484   7.0611  602.728   9.8030  616.769   10.179  245.458   1.9969  248.298   2.0498 -2.840179 2.861695 
1 1 1   22    3   14 o  247.358   1.5823  609.216   7.6179  599.628   9.6773  624.837   12.353  244.826   1.9764  249.891   2.4716 -5.065826 3.164644 
1 1 1   22    3   15 o  177.844   1.2830  316.405   4.5632  314.964   6.4772  317.826   6.4298  177.442   1.8252  178.247   1.8036 -0.8050690 2.565985 
1 1 1   22    3   16 o  375.001   2.0127  1407.45   15.094  1404.10   21.209  1410.90   21.486  374.550   2.8313  375.453   2.8613 -0.9027100 4.025345 
1 1 1   22    3   17 o  207.982   1.3115  432.787   5.4548  436.834   7.6803  428.667   7.7488  208.964   1.8377  207.000   1.8717 1.964066 2.623047 
1 1 1   22    3   18 o   81.407   1.2530   66.324   2.0393   68.027   2.8719   64.592   2.8961   82.462   1.7414   80.352   1.8022 2.109756 2.506006 
1 1 1   22    3   19 o  139.907   1.1464  195.792   3.1922  195.600   4.3070  196.027   4.7553  139.833   1.5400  139.981   1.6985 -0.1473999 2.292757 
1 1 1   22    3   20 o  149.754   1.2004  224.281   3.5944  230.266   5.1356  218.534   5.0326  151.712   1.6925  147.796   1.7025 3.915695 2.400703 
1 1 1   22    3   21 o  251.480   1.4313  632.855   7.1990  634.156   10.162  631.545   10.200  251.740   2.0183  251.220   2.0301 0.5197296 2.862696 
1 1 1   22    3   22 f  108.777   1.5285  118.022   3.2809  120.831   5.0998  116.039   4.2855  109.870   2.3208  107.683   1.9898 2.187126 3.057079 
1 1 1   22    3   23 o  105.420   1.0695  111.223   2.2517  111.941   3.1089  110.430   3.2656  105.779   1.4695  105.061   1.5541 0.7186050 2.138901 
1 1 1   22    3   24 o   72.939   1.0677   53.227   1.5574   53.266   2.2157   53.189   2.1894   72.965   1.5184   72.912   1.5014 0.5271149E-01 2.135331 
1 1 1   22    3   25 o  199.914   1.2422  399.966   4.9666  400.211   7.0402  399.724   7.0077  199.974   1.7603  199.853   1.7532 0.1210938 2.484411 
1 1 1   22    3   26 o   56.653   1.1475   32.165   1.2983   30.867   1.8606   33.397   1.8124   55.537   1.6751   57.770   1.5687 -2.233761 2.294915 
1 1 1   22    3   27 o   26.583   2.0740   7.0028   1.0907   8.6356   1.6326   5.6866   1.4658   29.353   2.7809   23.813   3.0777 5.539688 4.148002 
1 1 1   22    3   28 o  238.401   1.3290  568.991   6.3364  569.619   8.9227  568.353   8.9999  238.535   1.8703  238.267   1.8886 0.2677612 2.658001 
1 1 1   22    3   29 o   95.485   0.9805   91.244   1.8699   91.028   2.7150   91.439   2.5791   95.375   1.4233   95.594   1.3490 -0.2186661 1.961023 
1 1 1   22    3   30 o  111.770   0.9497  125.076   2.1174  125.922   2.8963  124.104   3.1033  112.179   1.2909  111.361   1.3934 0.8184509 1.899444 
1 1 1   22    3   31 o   49.399   1.1053   24.351   1.0902   25.790   1.5992   23.102   1.4901   50.757   1.5754   48.040   1.5508 2.716610 2.210617 
1 1 1   22    3   32 o   60.019   0.9939   35.955   1.1913   38.094   1.7408   34.072   1.6339   61.692   1.4109   58.345   1.4002 3.347137 1.987733 
1 1 1   22    3   33 o  120.219   0.8482  144.630   2.0395  145.438   2.8820  143.819   2.8865  120.556   1.1953  119.882   1.2039 0.6735153 1.696497 
1 1 1   22    3   34 o   74.337   0.8772   55.188   1.2922   56.155   1.9737   54.463   1.7095   74.902   1.3175   73.772   1.1586 1.129120 1.754492 
1 1 1   22    3   35 o   71.472   0.8592   51.108   1.2278   51.819   1.7637   50.439   1.7102   71.953   1.2256   70.990   1.2046 0.9632111 1.718416 
1 1 1   22    3   36 o   30.977   1.4404   9.5997   0.8908   10.450   1.2911   8.8276   1.2305   32.284   1.9996   29.670   2.0737 2.614353 2.880719 
1 1 1   22    3   37 o   20.902   2.0953   4.3854   0.8728   4.5246   1.2979   4.2705   1.1793   21.200   3.0612   20.604   2.8617 0.5951958 4.190536 
1 1 1   22    3   38 o  105.165   0.7966  110.689   1.6742  110.184   2.3195  111.238   2.4190  104.917   1.1054  105.413   1.1474 -0.4967957 1.593225 
1 1 1   22    3   39 o  130.571   0.8329  170.655   2.1732  171.812   3.1442  169.597   3.0071  130.991   1.2002  130.151   1.1552 0.8406372 1.665819 
1 1 1   22    3   40 o   55.569   0.8118   31.003   0.8998   32.630   1.2509   29.259   1.2951   57.087   1.0956   54.052   1.1981 3.035587 1.623514 
1 1 1   22    3   41 o   18.351   1.8980   3.3907   0.6961   3.5152   1.0080   3.2773   0.9624   18.671   2.6994   18.030   2.6688 0.6412086 3.795948 
1 1 1   22    3   42 o   15.461   2.1205   2.4759   0.6406   2.9671   0.9129   1.9996   0.8990   17.149   2.6618   13.773   3.3017 3.375580 4.241083 
1 1 1   22    3   43 o   45.122   0.7903   20.397   0.7128   20.365   0.9914   20.432   1.0256   45.086   1.0995   45.158   1.1355 -0.7220840E-01 1.580597 
1 1 1   22    3   44 o   65.208   0.7282   42.753   0.9277   43.348   1.1953   41.852   1.4713   65.793   0.9084   64.622   1.1384 1.170876 1.456393 
1 1 1   22    3   45 o   48.228   0.6501   23.298   0.6270   23.189   0.8940   23.404   0.8794   48.116   0.9291   48.339   0.9096 -0.2235603 1.300228 
1 1 1   22    3   46 o   14.599   1.5249   2.1564   0.4447   2.2634   0.6271   2.0480   0.6309   14.968   2.0947   14.230   2.2167 0.7383633 3.049868 
1 1 1   22    3   47 o   18.971   1.0305   3.6173   0.3907   3.5483   0.5396   3.6932   0.5664   18.783   1.4363   19.160   1.4781 -0.3764954 2.060961 
1 1 1   22    3   48 o   66.606   0.5428   44.445   0.7200   44.435   1.0686   44.454   0.9744   66.593   0.8023   66.619   0.7313 -0.2585602E-01 1.085610 
1 1 1   22    3   49 o   17.836   1.4588   3.2697   0.5088   3.0343   0.7915   3.4354   0.6642   17.249   2.2943   18.422   1.8026 -1.173635 2.917694 
1 1 1   22    3   50 o   21.734   1.0664   4.7407   0.4613   5.1180   0.6949   4.4433   0.6169   22.496   1.5444   20.971   1.4709 1.524231 2.132786 
1 1 1   22    3   51 o   9.3515   1.9900   0.9223   0.4107   0.6864   0.5909   1.1427   0.5712   8.4090   2.8965   10.294   2.7296 -1.885134 3.979991 
1 1 1   22    3   52 o   15.527   1.1992   2.4642   0.3713   2.2650   0.5274   2.6600   0.5229   14.890   1.7711   16.165   1.6173 -1.274711 2.398384 
1 1 1   22    3   53 o   13.730   1.4628   2.0002   0.3805   2.0967   0.4921   1.8569   0.5998   14.309   1.7197   13.151   2.3667 1.157409 2.925531 
1 1 1   22    3   54 o   6.5461   1.7813   0.3150   0.3270   0.4393   0.4990   0.2214   0.4329   7.0869   2.6362   6.0053   2.3963 1.081599 3.562614 
1 1 1   22    3   55 o   8.2356   1.5538   0.7321   0.2715   1.0295   0.3915   0.4565   0.3769   9.7250   2.0741   6.7463   2.3141 2.978711 3.107577 
1 1 1   22    3   56 o   8.7899   1.4381   0.8524   0.2496   0.6840   0.3544   1.0179   0.3515   7.8761   2.1783   9.7037   1.8781 -1.827642 2.876163 
1 1 1   22    3   57 o   9.5050   1.2421   0.9671   0.2308   0.9006   0.3276   1.0325   0.3251   9.0752   1.8690   9.9348   1.6363 -0.8595505 2.484102 
1 1 1   22    3   58 o   20.984   0.5135   4.4499   0.2154   4.6252   0.3069   4.2796   0.3025   21.394   0.7173   20.574   0.7351 0.8203125 1.027041 
1 1 1   22    3   59 o   4.1861   1.2476   0.0056   0.1880  -0.1694   0.2629   0.1885   0.2688   3.4939   1.6114   4.8782   1.9052 -1.384238 2.495253 
1 1 1   22    3   60 o   16.282   0.5160   2.7019   0.1677   2.8920   0.2364   2.5094   0.2378   16.870   0.7005   15.693   0.7577 1.176631 1.031962 
1 1 1   22    3   61 o   12.130   0.6463   1.5228   0.1566   1.5531   0.2170   1.4898   0.2261   12.269   0.8844   11.991   0.9427 0.2776957 1.292559 
1 1 1   22    3   62 o   3.6647   1.1072   0.0347   0.1450   0.0923   0.2076  -0.0200   0.2026   3.9276   1.6242   3.4018   1.5053 0.5257478 2.214482 
1 1 1   22    3   63 o   3.5791   1.0338   0.0413   0.1273  -0.1078   0.1799   0.1909   0.1803   2.8620   1.3249   4.2962   1.5872 -1.434190 2.067504 
1 1 1   22    3   64 o   9.9992   0.5457   1.0428   0.1088   1.1269   0.1540   0.9588   0.1539   10.419   0.7389   9.5791   0.8032 0.8401403 1.091402 
1 1 1   22    3   65 o   3.7159   0.9515   0.1408   0.0953   0.2180   0.1348   0.0638   0.1348   4.2795   1.3837   3.1523   1.3063 1.127200 1.902907 
1 1 1   22    3   66 o   2.9089   0.8863   0.0375   0.0919   0.0226   0.1492   0.0466   0.1167   2.9668   1.3043   2.8511   1.2004 0.1157155 1.772600 
1 1 1   22    3   67 o   2.6298   0.8213  -0.0030   0.0839   0.0473   0.1316  -0.0375   0.1089   2.9449   1.2587   2.3147   1.0554 0.6302006 1.642605 
1 1 1   22    3   68 o   4.9811   0.7658   0.2939   0.0725   0.2831   0.1174   0.3005   0.0921   4.8072   1.2187   5.1550   0.9275 -0.3478270 1.531515 
1 1 1   22    3   69 o   4.2162   0.7149   0.2077   0.0598   0.2332   0.0843   0.1818   0.0848   4.5071   0.9631   3.9254   1.0569 0.5816736 1.429873 
1 1 1   22    3   70 o   2.7431   0.7232   0.0715   0.0549   0.1017   0.0746   0.0357   0.0812   3.0296   1.0298   2.4566   1.0158 0.5730765 1.446464 
1 1 1   22    3   71 o   2.8675   0.7351   0.0638   0.0591   0.1523   0.0899  -0.0033   0.0783   3.5873   1.1266   2.1478   0.9446 1.439499 1.470273 
1 1 1   22    3   72 o   4.9170   0.5037   0.2500   0.0479   0.2851   0.0805   0.2308   0.0595   5.1463   0.7822   4.6877   0.6349 0.4586239 1.007460 
1 1 1   22    3   73 o   3.5781   0.7785   0.1505   0.0602   0.1491   0.0982   0.1514   0.0761   3.5527   1.1816   3.6035   1.0139 -0.5078435E-01 1.556932 
1 1 1   22    3   74 o   2.3960   0.6950   0.0347   0.0531   0.0453   0.0792   0.0260   0.0716   2.5128   1.0159   2.2792   0.9489 0.2336278 1.390097 
1 1 1   22    4    0 o  144.467   1.8055  208.952   7.3724  208.952   7.3724  208.952   7.3724  144.467   2.5533  144.467   2.5533 0.000000 0.000000 
1 1 1   22    4    1 o  285.358   1.9766  814.751   11.281  811.709   15.936  817.806   15.971  284.824   2.7975  285.892   2.7931 -1.067902 3.953211 
1 1 1   22    4    2 o   80.933   2.3361   65.483   3.7145   65.176   4.8158   65.932   5.8365   80.705   2.9836   81.160   3.5956 -0.4547195 4.672285 
1 1 1   22    4    3 f  235.728   1.6319  555.834   7.6806  554.784   10.551  557.017   11.202  235.494   2.2401  235.962   2.3738 -0.4679260 3.263891 
1 1 1   22    4    4 o  199.729   1.9135  396.117   7.4541  385.957   9.4826  412.549   12.059  196.414   2.4139  203.044   2.9696 -6.630310 3.826934 
1 1 1   22    4    5 o   38.153   3.3865   14.547   2.5748   16.378   3.7378   12.893   3.5519   40.435   4.6220   35.872   4.9509 4.563580 6.773025 
1 1 1   22    4    6 o  146.202   1.3551  213.782   3.9609  215.084   5.6842  212.553   5.5225  146.635   1.9382  145.770   1.8943 0.8643188 2.710149 
1 1 1   22    4    7 o   85.321   1.6259   72.843   2.7733   75.507   3.9306   70.201   3.9136   86.876   2.2622   83.766   2.3360 3.109489 3.251850 
1 1 1   22    4    8 f  195.250   1.6439  380.683   6.4107  368.294   8.7902  394.760   9.3697  191.864   2.2907  198.636   2.3585 -6.771561 3.287855 
1 1 1   22    4    9 o  302.332   1.7919  914.597   10.835  915.134   15.336  914.062   15.309  302.421   2.5356  302.244   2.5326 0.1769104 3.583748 
1 1 1   22    4   10 o  143.954   1.2985  207.305   3.7382  210.397   5.2877  204.215   5.2857  145.027   1.8230  142.880   1.8497 2.147202 2.597044 
1 1 1   22    4   11 o  320.444   1.8659  1027.55   11.958  1025.79   16.860  1029.33   16.963  320.169   2.6330  320.720   2.6445 -0.5508728 3.731796 
1 1 1   22    4   12 o   47.747   2.1588   22.910   2.0532   24.307   2.8394   21.378   2.9724   49.281   2.8808   46.212   3.2161 3.068928 4.317647 
1 1 1   22    4   13 o  258.388   1.5773  667.954   8.1505  672.094   11.601  663.918   11.454  259.179   2.2380  257.598   2.2232 1.580475 3.154541 
1 1 1   22    4   14 o  180.135   1.5164  324.559   5.4619  328.617   7.8320  320.717   7.6209  181.230   2.1608  179.040   2.1283 2.190384 3.032885 
1 1 1   22    4   15 o  312.282   1.7996  975.962   11.240  976.177   15.889  975.747   15.902  312.316   2.5438  312.247   2.5464 0.6918335E-01 3.599270 
1 1 1   22    4   16 o   23.677   3.5750   5.8313   1.6400   6.1783   2.3721   5.5136   2.2698   24.365   5.0388   22.989   5.0728 1.375448 7.150034 
1 1 1   22    4   17 o  114.645   1.0869  131.453   2.4918  133.156   3.5570  129.811   3.4919  115.374   1.5415  113.915   1.5327 1.458221 2.173766 
1 1 1   22    4   18 o   83.176   1.1755   69.233   1.9542   69.850   2.7226   68.576   2.8065   83.559   1.6291   82.793   1.6949 0.7668610 2.350913 
1 1 1   22    4   19 o   52.945   1.4655   28.055   1.5514   27.292   2.1913   28.821   2.1968   52.223   2.0980   53.667   2.0467 -1.443817 2.930997 
1 1 1   22    4   20 o  209.523   1.2516  438.840   5.2407  449.042   7.5894  429.543   7.2454  211.847   1.7912  207.199   1.7484 4.647980 2.503108 
1 1 1   22    4   21 f  179.091   1.1548  320.657   4.1317  315.965   5.6945  325.873   6.0040  177.710   1.6022  180.471   1.6634 -2.761215 2.309523 
1 1 1   22    4   22 o   73.986   1.2151   54.816   1.7926   55.346   2.4484   54.204   2.6317   74.373   1.6460   73.598   1.7879 0.7748260 2.430183 
1 1 1   22    4   23 o  205.447   1.2191  422.312   5.0082  418.898   6.9990  425.893   7.1695  204.598   1.7104  206.296   1.7377 -1.698837 2.438257 
1 1 1   22    4   24 o  178.203   1.1115  317.635   3.9605  323.641   5.6806  311.955   5.5247  179.841   1.5794  176.565   1.5645 3.275528 2.223054 
1 1 1   22    4   25 o  119.270   1.0834  142.348   2.5842  142.304   3.6736  142.392   3.6360  119.251   1.5403  119.288   1.5240 -0.3750610E-01 2.166825 
1 1 1   22    4   26 o  106.472   0.9162  113.383   1.9502  112.166   2.7140  114.683   2.8043  105.882   1.2816  107.062   1.3097 -1.180222 1.832418 
1 1 1   22    4   27 o  159.835   1.0597  255.619   3.3864  254.224   4.7196  257.099   4.8616  159.387   1.4806  160.283   1.5166 -0.8959961 2.119446 
1 1 1   22    4   28 o  155.955   1.0141  243.469   3.1607  245.416   4.3972  241.387   4.5464  156.603   1.4039  155.307   1.4637 1.295364 2.028147 
1 1 1   22    4   29 o   45.621   1.1642   20.852   1.0609   21.200   1.4707   20.474   1.5318   46.021   1.5979   45.222   1.6937 0.7985229 2.328472 
1 1 1   22    4   30 o   83.028   0.9025   69.021   1.4977   71.623   2.1135   66.396   2.1226   84.602   1.2491   81.454   1.3030 3.147820 1.804955 
1 1 1   22    4   31 o   70.368   0.9001   49.609   1.2637   50.436   1.7365   48.678   1.8424   70.994   1.2230   69.742   1.3209 1.251839 1.800126 
1 1 1   22    4   32 o   77.676   0.8093   60.327   1.2545   59.691   1.7139   61.061   1.8413   77.236   1.1095   78.115   1.1786 -0.8782730 1.618651 
1 1 1   22    4   33 o  141.508   0.8835  200.488   2.4965  201.745   3.4402  199.091   3.6286  141.980   1.2115  141.036   1.2864 0.9439850 1.767099 
1 1 1   22    4   34 o   34.424   1.2256   11.873   0.8400   11.888   1.1354   11.855   1.2484   34.451   1.6479   34.397   1.8147 0.5315399E-01 2.451269 
1 1 1   22    4   35 o   73.102   0.7585   53.481   1.1062   53.508   1.5121   53.452   1.6225   73.123   1.0339   73.081   1.1101 0.4215240E-01 1.516988 
1 1 1   22    4   36 o  125.892   0.8767  158.667   2.2072  158.834   3.1056  158.496   3.1377  125.960   1.2328  125.824   1.2469 0.1358795 1.753385 
1 1 1   22    4   37 o   15.744   2.6835   2.5975   0.8288   2.6644   1.2719   2.5481   1.0926   15.911   3.9986   15.577   3.5800 0.3339357 5.367081 
1 1 1   22    4   38 o   65.052   0.8131   42.418   1.0509   42.815   1.4112   41.923   1.5746   65.399   1.0789   64.705   1.2167 0.6939621 1.626186 
1 1 1   22    4   39 o   82.447   0.7803   68.001   1.2821   67.372   1.7382   68.750   1.8989   82.033   1.0594   82.860   1.1458 -0.8264084 1.560559 
1 1 1   22    4   40 f   21.064   1.6560   4.4670   0.6973   4.3232   0.9899   4.6086   0.9823   20.725   2.3882   21.404   2.2946 -0.6784382 3.311929 
1 1 1   22    4   41 o   30.791   1.0874   9.5170   0.6689   9.7010   0.9288   9.3188   0.9640   31.103   1.4930   30.479   1.5814 0.6239471 2.174881 
1 1 1   22    4   42 o   71.707   0.6586   51.492   0.9441   53.473   1.3390   49.533   1.3314   73.081   0.9161   70.333   0.9465 2.747192 1.317248 
1 1 1   22    4   43 o   54.243   0.6722   29.479   0.7289   30.349   1.0280   28.600   1.0337   55.049   0.9337   53.437   0.9672 1.612366 1.344320 
1 1 1   22    4   44 o   57.209   0.6102   32.750   0.6978   32.074   0.9678   33.482   1.0069   56.595   0.8550   57.823   0.8707 -1.227188 1.220340 
1 1 1   22    4   45 o   55.743   0.6790   31.304   0.7351   30.427   1.1827   31.855   0.9384   55.090   1.0734   56.396   0.8320 -1.306770 1.358058 
1 1 1   22    4   46 o   28.800   0.7887   8.3253   0.4541   8.4371   0.6358   8.2088   0.6488   29.000   1.0962   28.601   1.1343 0.3982754 1.577402 
1 1 1   22    4   47 o   14.694   1.3109   2.2135   0.3795   2.5118   0.5203   1.8744   0.5548   15.784   1.6484   13.605   2.0389 2.178248 2.621846 
1 1 1   22    4   48 o   70.670   0.5727   49.884   0.7860   49.337   0.9962   50.786   1.2794   70.177   0.7098   71.162   0.8990 -0.9842682 1.145403 
1 1 1   22    4   49 o   40.325   0.5633   16.503   0.3767   16.661   0.4279   15.959   0.7948   40.792   0.5244   39.858   0.9970 0.9338799 1.126553 
1 1 1   22    4   50 o   6.0254   1.8489  -0.1058   0.4232  -0.3650   0.6041   0.1438   0.5929   5.4513   2.4856   6.5995   2.7378 -1.148141 3.697798 
1 1 1   22    4   51 o   38.485   0.6191   14.884   0.4765   14.910   0.6776   14.860   0.6702   38.516   0.8797   38.453   0.8714 0.6296921E-01 1.238232 
1 1 1   22    4   52 o   20.408   0.9213   4.2314   0.3749   3.9242   0.5359   4.5258   0.5247   19.668   1.3623   21.147   1.2405 -1.479666 1.842506 
1 1 1   22    4   53 o   18.182   1.0471   3.3636   0.3743   3.3269   0.4857   3.4172   0.5874   18.092   1.3424   18.272   1.6075 -0.1797867 2.094284 
1 1 1   22    4   54 o   27.745   0.5899   7.7717   0.3267   7.4277   0.4690   8.0962   0.4555   27.139   0.8640   28.350   0.8034 -1.210960 1.179782 
1 1 1   22    4   55 o   13.069   1.0380   1.7596   0.2709   1.7332   0.3923   1.7837   0.3745   12.963   1.5130   13.174   1.4215 -0.2111549 2.076000 
1 1 1   22    4   56 o   12.793   0.9799   1.6871   0.2507   1.7019   0.3571   1.6726   0.3521   12.848   1.3897   12.738   1.3819 0.1091309 1.959825 
1 1 1   22    4   57 o   11.442   1.0578   1.3653   0.2414   1.3722   0.3550   1.3594   0.3293   11.451   1.5499   11.433   1.4401 0.1853752E-01 2.115616 
1 1 1   22    4   58 o   22.148   0.5215   4.9846   0.2302   4.6469   0.3311   5.3009   0.3204   21.405   0.7733   22.891   0.6998 -1.485863 1.042947 
1 1 1   22    4   59 o   6.5861   1.3687   0.4989   0.1936   0.4280   0.2805   0.5636   0.2676   6.1639   1.9963   7.0082   1.8730 -0.8443146 2.737394 
1 1 1   22    4   60 o   10.164   0.9265   1.1165   0.1846   0.9678   0.2762   1.2366   0.2483   9.4689   1.4584   10.859   1.1431 -1.389709 1.853032 
1 1 1   22    4   61 o   4.9166   1.1920   0.2530   0.1470   0.3731   0.2114   0.1406   0.2045   5.6582   1.7178   4.1749   1.6531 1.483262 2.384012 
1 1 1   22    4   62 o   4.1973   1.1211   0.1650   0.1314   0.1017   0.1851   0.2293   0.1865   3.8090   1.5478   4.5855   1.6224 -0.7765267 2.242293 
1 1 1   22    4   63 o   7.1175   0.8569   0.5661   0.1167   0.7087   0.1667   0.4289   0.1635   8.1466   1.0231   6.0884   1.3748 2.058185 1.713721 
1 1 1   22    4   64 o   7.7217   0.6809   0.6431   0.1043   0.6160   0.1554   0.6653   0.1406   7.5334   1.0317   7.9101   0.8888 -0.3767309 1.361782 
1 1 1   22    4   65 o   7.2995   0.5919   0.5716   0.0864   0.5788   0.1239   0.5648   0.1205   7.3402   0.8440   7.2588   0.8301 0.8142328E-01 1.183843 
1 1 1   22    4   66 o   6.9675   0.6379   0.5517   0.0842   0.4614   0.1347   0.6097   0.1079   6.3629   1.0582   7.5721   0.7126 -1.209223 1.275760 
1 1 1   22    4   67 o   5.6396   0.7535   0.3626   0.0798   0.3852   0.1340   0.3502   0.0993   5.6272   1.2244   5.6519   0.8786 -0.2466965E-01 1.507021 
1 1 1   22    4   68 o   3.6293   0.8084   0.1594   0.0723   0.0621   0.1152   0.2225   0.0928   2.9208   1.2089   4.3377   1.0738 -1.416904 1.616896 
1 1 1   22    4   69 o   2.5448   0.7643   0.0250   0.0664   0.0532   0.1062   0.0069   0.0851   2.7969   1.1593   2.2926   0.9964 0.5043290 1.528631 
1 1 1   22    4   70 o   2.4034   0.7102   0.0172   0.0619  -0.0751   0.1017   0.0715   0.0781   2.0694   0.9704   2.7374   1.0373 -0.6679451 1.420405 
1 1 1   22    4   71 o   5.2686   0.5351   0.2938   0.0559   0.3247   0.0863   0.2714   0.0733   5.4905   0.7863   5.0467   0.7261 0.4438095 1.070268 
1 1 1   22    4   72 o   2.4501   0.7329   0.0245   0.0628  -0.0037   0.0938   0.0472   0.0844   2.3256   1.0274   2.5747   1.0456 -0.2490458 1.465855 
1 1 1   22    4   73 o   2.2680   0.6952   0.0080   0.0566   0.0160   0.0924   0.0031   0.0717   2.4294   1.0469   2.1066   0.9151 0.3227689 1.390498 
1 1 1   22    5    0 o  144.301   1.3992  208.382   5.7084  208.382   5.7084  208.382   5.7084  144.301   1.9788  144.301   1.9788 0.000000 0.000000 
1 1 1   22    5    1 o  339.936   1.9854  1156.41   13.498  1159.52   19.116  1153.32   19.062  340.391   2.8080  339.480   2.8076 0.9107361 3.970803 
1 1 1   22    5    2 o  166.393   1.5977  276.994   5.3151  277.223   7.6215  276.778   7.4160  166.459   2.2893  166.327   2.2293 0.1314392 3.195439 
1 1 1   22    5    3 o  117.219   1.6337  137.346   3.8216  139.344   5.6101  135.617   5.2201  118.012   2.3769  116.427   2.2418 1.585655 3.267331 
1 1 1   22    5    4 o  307.188   1.8769  944.492   11.517  948.570   15.916  940.010   16.687  307.889   2.5847  306.486   2.7223 1.403107 3.753856 
1 1 1   22    5    5 o  449.478   2.3339  2022.59   20.962  2019.29   30.273  2025.62   29.055  449.116   3.3703  449.840   3.2295 -0.7239990 4.667830 
1 1 1   22    5    6 o  189.297   1.7695  358.773   6.6949  350.696   9.5739  366.501   9.3655  187.208   2.5570  191.385   2.4468 -4.177246 3.539068 
1 1 1   22    5    7 o  153.411   1.6550  235.581   5.0641  234.065   7.4293  236.896   6.9211  152.946   2.4287  153.875   2.2489 -0.9288330 3.310056 
1 1 1   22    5    8 o  163.534   1.2548  267.520   4.1040  270.324   5.8118  264.731   5.7960  164.389   1.7677  162.679   1.7814 1.709885 2.509630 
1 1 1   22    5    9 o  194.705   1.3855  379.425   5.3772  377.129   7.9244  381.384   7.3205  194.156   2.0407  195.255   1.8746 -1.098770 2.771058 
1 1 1   22    5   10 o  153.663   1.5831  236.247   4.8646  235.888   6.8162  236.619   6.9447  153.545   2.2196  153.782   2.2580 -0.2362823 3.166228 
1 1 1   22    5   11 o  188.859   1.6024  357.405   6.0218  351.542   8.9406  362.273   8.1469  187.434   2.3850  190.285   2.1407 -2.851181 3.204832 
1 1 1   22    5   12 o   70.558   1.4406   49.784   2.0267   55.274   2.9123   44.629   2.8222   74.329   1.9590   66.787   2.1128 7.542587 2.881300 
1 1 1   22    5   13 o   98.125   1.2416   96.406   2.4322   94.822   3.5306   97.838   3.3554   97.356   1.8133   98.894   1.6964 -1.538803 2.483110 
1 1 1   22    5   14 o   50.382   1.8188   25.425   1.8204   25.563   2.4403   25.251   2.7332   50.540   2.4143   50.225   2.7210 0.3150749 3.637657 
1 1 1   22    5   15 o   71.731   1.3257   51.481   1.9018   51.755   2.6856   51.205   2.6936   71.922   1.8670   71.539   1.8826 0.3834381 2.651392 
1 1 1   22    5   16 o  193.201   1.3201  373.544   5.0904  374.653   6.9856  372.290   7.4330  193.510   1.8050  192.892   1.9267 0.6181335 2.640107 
1 1 1   22    5   17 o   75.506   1.4130   57.076   2.1285   57.437   2.9146   56.664   3.1159   75.764   1.9234   75.249   2.0704 0.5151062 2.826003 
1 1 1   22    5   18 o  109.399   1.2035  119.761   2.6328  122.192   3.7192  117.320   3.7274  110.513   1.6827  108.286   1.7211 2.226845 2.407018 
1 1 1   22    5   19 o   73.670   1.2522   54.284   1.8446   55.868   2.6362   52.765   2.5820   74.722   1.7640   72.617   1.7778 2.105209 2.504477 
1 1 1   22    5   20 o  107.198   1.0948  114.847   2.3438  112.738   3.2184  117.229   3.4202  106.152   1.5159  108.244   1.5798 -2.091667 2.189513 
1 1 1   22    5   21 o  129.571   1.0908  167.844   2.8132  166.594   3.7910  169.375   4.1967  129.038   1.4689  130.104   1.6128 -1.065903 2.181511 
1 1 1   22    5   22 o   41.828   1.6206   17.494   1.3539   16.240   1.8793   18.847   1.9521   40.270   2.3334   43.385   2.2497 -3.114582 3.241289 
1 1 1   22    5   23 o   95.018   1.0005   90.358   1.8997   90.889   2.6368   89.784   2.7393   95.310   1.3833   94.727   1.4459 0.5833435 2.001009 
1 1 1   22    5   24 o  137.102   1.0193  188.030   2.7938  186.322   3.8846  189.860   4.0208  136.459   1.4234  137.746   1.4595 -1.287582 2.038663 
1 1 1   22    5   25 f   34.410   1.6479   11.859   1.1338   11.530   1.5955   12.195   1.6115   33.926   2.3515   34.893   2.3092 -0.9663429 3.295713 
1 1 1   22    5   26 o   22.559   2.3081   5.0966   1.0359   4.4062   1.4293   5.8606   1.5035   20.950   3.4112   24.169   3.1103 -3.219481 4.616277 
1 1 1   22    5   27 o   51.716   1.0961   26.750   1.1333   26.082   1.5756   27.465   1.6312   51.048   1.5433   52.384   1.5570 -1.335880 2.192225 
1 1 1   22    5   28 o   61.811   0.9901   38.184   1.2218   39.082   1.7905   37.402   1.6713   62.489   1.4327   61.134   1.3670 1.355537 1.980189 
1 1 1   22    5   29 o   61.248   0.9639   37.543   1.1807   37.835   1.6739   37.254   1.6656   61.485   1.3612   61.012   1.3650 0.4737167 1.927717 
1 1 1   22    5   30 o  118.091   0.8655  139.545   2.0439  139.854   2.9181  139.248   2.8637  118.218   1.2342  117.963   1.2138 0.2548981 1.731044 
1 1 1   22    5   31 o   56.047   0.9985   31.432   1.1189   31.907   1.6072   30.985   1.5587   56.457   1.4234   55.637   1.4008 0.8206558 1.997062 
1 1 1   22    5   32 o   94.263   0.7931   88.919   1.4951   88.879   2.1288   88.958   2.1002   94.242   1.1295   94.285   1.1137 -0.4297638E-01 1.586223 
1 1 1   22    5   33 o   71.839   0.8014   51.620   1.1507   52.432   1.6622   50.873   1.5945   72.381   1.1482   71.298   1.1182 1.082275 1.602748 
1 1 1   22    5   34 o   49.275   0.9388   24.308   0.9248   25.283   1.3150   23.353   1.3008   50.253   1.3084   48.296   1.3467 1.957478 1.877612 
1 1 1   22    5   35 o   46.226   0.9673   21.383   0.8939   20.933   1.2407   21.868   1.2889   45.722   1.3568   46.731   1.3791 -1.009453 1.934609 
1 1 1   22    5   36 o   52.579   0.8742   27.667   0.9190   28.178   1.3206   27.188   1.2797   53.049   1.2446   52.110   1.2279 0.9395027 1.748423 
1 1 1   22    5   37 o   9.4185   2.6965   0.2202   0.8073   0.8930   1.2190  -0.3055   1.0775   10.911   4.1082   7.9258   3.4940 2.985514 5.393091 
1 1 1   22    5   38 o   58.286   0.8688   34.034   1.0082   33.942   1.4977   34.110   1.3633   58.210   1.2864   58.362   1.1680 -0.1523170 1.737567 
1 1 1   22    5   39 o  102.516   0.7793  105.076   1.5892  103.710   2.1329  106.782   2.3829  101.775   1.0478  103.257   1.1539 -1.482185 1.558660 
1 1 1   22    5   40 o   67.756   0.7592   45.979   1.0288   46.434   1.4499   45.517   1.4599   68.094   1.0647   67.417   1.0827 0.6771088 1.518498 
1 1 1   22    5   41 o   19.267   1.7852   3.7143   0.6849   3.3802   0.9188   4.1320   1.0275   18.301   2.5102   20.232   2.5392 -1.931019 3.570480 
1 1 1   22    5   42 o   21.208   1.3646   4.5352   0.5749   5.2160   0.8222   3.8839   0.8042   22.777   1.8048   19.639   2.0474 3.137718 2.729297 
1 1 1   22    5   43 o   48.953   0.6819   24.004   0.6665   24.027   0.9707   23.984   0.9168   48.973   0.9911   48.933   0.9367 0.3966904E-01 1.363727 
1 1 1   22    5   44 o   15.631   1.9200   2.5631   0.5634   2.3808   0.9140   2.6748   0.7155   14.995   3.1480   16.268   2.1990 -1.273647 3.840026 
1 1 1   22    5   45 o   36.175   0.7292   13.106   0.5272   13.767   0.7609   12.495   0.7311   37.052   1.0268   35.298   1.0356 1.753780 1.458337 
1 1 1   22    5   46 o   13.533   1.6264   1.8903   0.4293   2.0837   0.6115   1.7022   0.6029   14.337   2.1325   12.728   2.4562 1.609320 3.252766 
1 1 1   22    5   47 o   14.569   1.4695   2.1152   0.4083   2.0299   0.5018   2.2822   0.7021   14.171   1.7704   14.966   2.3458 -0.7943697 2.938942 
1 1 1   22    5   48 o   20.254   0.8420   4.1639   0.3374   4.4437   0.4553   3.8231   0.5025   21.026   1.0827   19.481   1.2897 1.544235 1.683948 
1 1 1   22    5   49 o   20.104   0.6648   4.0122   0.2647   3.7410   0.3464   4.3927   0.4103   19.302   0.8972   20.907   0.9812 -1.605236 1.329594 
1 1 1   22    5   50 o   17.122   1.2692   3.0726   0.4215   2.3312   0.6155   3.7272   0.5784   15.074   2.0417   19.171   1.5085 -4.096534 2.538493 
1 1 1   22    5   51 f   14.463   1.3022   2.1579   0.3739   2.0096   0.5508   2.2847   0.5091   13.973   1.9709   14.953   1.7025 -0.9798613 2.604366 
1 1 1   22    5   52 o   24.398   0.7699   6.0333   0.3743   5.5210   0.5338   6.5290   0.5251   23.363   1.1424   25.433   1.0323 -2.069889 1.539723 
1 1 1   22    5   53 o   27.591   0.8987   7.8017   0.4897   8.1748   0.6533   7.3231   0.7398   28.392   1.1505   26.790   1.3808 1.601814 1.797324 
1 1 1   22    5   54 o   22.475   0.7481   5.1044   0.3345   5.3299   0.5036   4.9264   0.4474   22.904   1.0994   22.046   1.0147 0.8583851 1.496135 
1 1 1   22    5   55 o   11.848   1.2221   1.4529   0.2879   1.6136   0.4365   1.3291   0.3831   12.413   1.7583   11.283   1.6978 1.130103 2.444153 
1 1 1   22    5   56 o   6.4572   1.5700   0.4322   0.2477   0.3380   0.3652   0.5124   0.3371   6.0578   2.2550   6.8565   2.1851 -0.7987418 3.140047 
1 1 1   22    5   57 o   7.1697   1.3261   0.5733   0.1949   0.4497   0.2744   0.6993   0.2770   6.3914   1.9603   7.9479   1.7865 -1.556582 2.652191 
1 1 1   22    5   58 o   10.511   0.9080   1.1707   0.1871   1.4207   0.2642   0.9190   0.2651   11.705   1.1285   9.3175   1.4228 2.387908 1.815958 
1 1 1   22    5   59 o   5.5667   1.2949   0.3248   0.1745   0.4910   0.2551   0.1786   0.2392   6.5143   1.8632   4.6192   1.7987 1.895019 2.589713 
1 1 1   22    5   60 o   7.7167   1.0210   0.6584   0.1541   0.7337   0.2203   0.5862   0.2156   8.2530   1.3344   7.1803   1.5458 1.072743 2.042055 
1 1 1   22    5   61 o   4.4577   1.1512   0.1934   0.1391   0.0899   0.1973   0.2957   0.1961   3.8401   1.5854   5.0753   1.6696 -1.235252 2.302432 
1 1 1   22    5   62 o   7.3023   0.8566   0.5870   0.1223   0.6295   0.1753   0.5466   0.1707   7.6308   1.1484   6.9738   1.2713 0.6569924 1.713189 
1 1 1   22    5   63 o   5.2939   0.9950   0.3336   0.1107   0.2331   0.1570   0.4331   0.1562   4.4744   1.4938   6.1134   1.3149 -1.639040 1.990063 
1 1 1   22    5   64 f   5.7953   0.8446   0.3891   0.0947   0.4546   0.1383   0.3314   0.1299   6.2989   1.1396   5.2917   1.2468 1.007163 1.689181 
1 1 1   22    5   65 o   5.6352   0.7721   0.3744   0.0843   0.3100   0.1239   0.4299   0.1151   5.0296   1.2385   6.2408   0.9223 -1.211188 1.544159 
1 1 1   22    5   66 o   2.5299   0.7679  -0.0356   0.0794  -0.1725   0.1119   0.1033   0.1127   1.8665   0.9112   3.1934   1.2364 -1.326954 1.535844 
1 1 1   22    5   67 o   6.9362   0.6044   0.5351   0.0804   0.4794   0.1287   0.5707   0.1029   6.5397   0.9843   7.3327   0.7016 -0.7929864 1.208716 
1 1 1   22    5   68 o   2.5508   0.7461   0.0174   0.0672  -0.0616   0.0952   0.0959   0.0950   2.0487   0.9543   3.0529   1.1472 -1.004255 1.492248 
1 1 1   22    5   69 o   3.3364   0.7939   0.1273   0.0671   0.0578   0.1039   0.1772   0.0880   2.8107   1.1538   3.8622   1.0908 -1.051445 1.587804 
1 1 1   22    5   70 o   2.0674   0.6684  -0.0370   0.0610  -0.0273   0.0940  -0.0441   0.0803   2.1966   0.9952   1.9382   0.8926 0.2583634 1.336826 
1 1 1   22    5   71 f   2.6281   0.6877   0.0636   0.0526  -0.0174   0.0906   0.1047   0.0645   2.2108   0.9905   3.0455   0.9541 -0.8346763 1.375310 
1 1 1   22    5   72 o   1.9458   0.6142  -0.0144   0.0484  -0.0334   0.0773  -0.0021   0.0620   1.9542   0.8904   1.9374   0.8464 0.1681197E-01 1.228484 
1 1 1   22    5   73 o   1.9597   0.6099  -0.0075   0.0467  -0.0235   0.0664   0.0081   0.0656   1.8557   0.8388   2.0637   0.8856 -0.2079242 1.219795 
1 1 1   22    6    0 o  108.102   1.4320  117.008   4.3749  117.008   4.3749  117.008   4.3749  108.102   2.0251  108.102   2.0251 0.000000 0.000000 
1 1 1   22    6    1 o  333.021   1.8442  1109.82   12.283  1108.62   17.313  1111.04   17.428  332.841   2.6008  333.201   2.6153 -0.3606567 3.688314 
1 1 1   22    6    2 o   77.386   1.6132   59.776   2.4904   58.039   3.3833   61.830   3.6792   76.163   2.2211   78.609   2.3402 -2.446053 3.226392 
1 1 1   22    6    3 o   18.059   4.1710   1.4484   2.1592   6.3438   3.2057  -2.6169   2.9213   24.676   6.4311   11.443   5.3131 13.23297 8.341931 
1 1 1   22    6    4 o  132.713   1.2489  176.003   3.3130  181.701   4.7854  170.759   4.5913  134.773   1.7754  130.653   1.7571 4.120407 2.497831 
1 1 1   22    6    5 o  183.869   1.4709  337.964   5.3941  341.874   7.9499  334.627   7.3431  184.851   2.1504  182.887   2.0075 1.963638 2.941809 
1 1 1   22    6    6 o  109.629   1.3255  119.819   2.8962  115.597   3.9081  124.962   4.3134  107.496   1.8178  111.763   1.9297 -4.267036 2.651075 
1 1 1   22    6    7 o  116.090   1.3553  134.671   3.1350  133.086   4.2414  136.578   4.6543  115.340   1.8387  116.839   1.9917 -1.499435 2.710662 
1 1 1   22    6    8 o  162.518   1.1665  264.231   3.7903  265.142   5.2965  263.275   5.4265  162.805   1.6266  162.230   1.6725 0.5755768 2.333039 
1 1 1   22    6    9 o   29.982   3.0960   9.1212   1.7501   6.3025   2.3686   12.511   2.5973   24.625   4.9835   35.340   3.6748 -10.71479 6.191906 
1 1 1   22    6   10 o  178.490   1.1750  318.719   4.1938  326.528   5.9443  310.979   5.9176  180.668   1.6451  176.312   1.6782 4.355347 2.350026 
1 1 1   22    6   11 o  162.486   1.3766  263.341   4.4595  254.516   6.0313  273.985   6.6237  159.495   1.8907  165.478   2.0014 -5.982635 2.753253 
1 1 1   22    6   12 o  102.781   1.1168  105.504   2.2910  103.116   3.1269  108.271   3.3663  101.528   1.5399  104.033   1.6179 -2.504883 2.233590 
1 1 1   22    6   13 o  127.629   1.2405  162.686   3.1625  168.410   4.6154  157.620   4.3420  129.740   1.7787  125.517   1.7297 4.223221 2.481022 
1 1 1   22    6   14 o  213.231   1.3394  455.203   5.7020  459.564   7.8543  450.344   8.2911  214.315   1.8324  212.146   1.9541 2.168823 2.678854 
1 1 1   22    6   15 o  131.967   1.0897  174.223   2.8729  174.214   3.9705  174.233   4.1621  131.964   1.5044  131.969   1.5769 -0.4592896E-02 2.179397 
1 1 1   22    6   16 o  145.262   1.1330  211.132   3.2703  211.292   4.3835  210.931   4.9111  145.328   1.5081  145.197   1.6912 0.1317902 2.265965 
1 1 1   22    6   17 o  132.303   1.1698  175.257   3.0604  175.953   4.0401  174.320   4.6879  132.617   1.5232  131.989   1.7759 0.6278534 2.339653 
1 1 1   22    6   18 o   75.632   1.1365   57.040   1.7148   54.615   2.3285   59.915   2.5350   73.882   1.5758   77.382   1.6380 -3.500153 2.272908 
1 1 1   22    6   19 o  146.132   1.0434  213.221   3.0422  207.648   4.1411  219.756   4.4842  144.064   1.4372  148.201   1.5129 -4.136627 2.086720 
1 1 1   22    6   20 o   69.844   1.2436   48.875   1.7265   48.324   2.5816   49.320   2.3222   69.484   1.8577   70.203   1.6539 -0.7190857 2.487258 
1 1 1   22    6   21 o  118.369   1.0010  140.153   2.3690  141.466   3.4030  138.919   3.2998  118.906   1.4310  117.832   1.4002 1.073685 2.002070 
1 1 1   22    6   22 o  175.872   1.1391  309.374   3.9994  306.793   5.4830  312.309   5.8466  175.092   1.5657  176.651   1.6548 -1.559387 2.278162 
1 1 1   22    6   23 o  174.215   1.1949  303.718   4.1611  305.585   5.9931  301.980   5.7820  174.730   1.7150  173.701   1.6643 1.028946 2.389806 
1 1 1   22    6   24 o   61.284   1.1421   37.406   1.3928   35.872   1.8634   39.347   2.0965   59.869   1.5563   62.698   1.6719 -2.829056 2.284146 
1 1 1   22    6   25 o  117.820   0.9596  138.887   2.2609  137.399   3.1715  140.425   3.2239  117.179   1.3533  118.462   1.3607 -1.282715 1.919120 
1 1 1   22    6   26 o  164.598   1.0772  270.810   3.5427  279.384   5.1464  263.088   4.8843  167.069   1.5402  162.127   1.5063 4.942123 2.154331 
1 1 1   22    6   27 o   23.944   2.1487   5.8028   1.0153   6.9083   1.4392   4.7077   1.4325   26.242   2.7422   21.647   3.3087 4.594927 4.297332 
1 1 1   22    6   28 o  110.211   0.9248  121.582   2.0375  120.779   2.9232  122.341   2.8415  109.856   1.3305  110.567   1.2850 -0.7106781 1.849687 
1 1 1   22    6   29 o  119.904   0.9052  143.800   2.1699  140.934   3.0192  146.863   3.1207  118.670   1.2721  121.139   1.2881 -2.469170 1.810355 
1 1 1   22    6   30 o   51.167   1.0504   26.224   1.0743   25.252   1.5222   27.188   1.5164   50.221   1.5155   52.113   1.4549 -1.892147 2.100850 
1 1 1   22    6   31 o   79.234   0.8412   62.832   1.3331   63.449   1.8876   62.218   1.8829   79.622   1.1853   78.846   1.1940 0.7768326 1.682485 
1 1 1   22    6   32 o  125.864   0.9324  158.560   2.3337  158.312   3.1355  158.869   3.4943  125.761   1.2466  125.967   1.3870 -0.2066116 1.864864 
1 1 1   22    6   33 o   91.479   0.8096   83.737   1.4808   82.748   2.0685   84.776   2.1209   90.926   1.1375   92.032   1.1522 -1.106567 1.619120 
1 1 1   22    6   34 f   85.926   0.9126   73.958   1.5469   74.124   2.0284   73.727   2.3914   86.050   1.1786   85.802   1.3936 0.2485657 1.825154 
1 1 1   22    6   35 o  102.579   0.8393  105.336   1.7214  104.844   2.4046  105.852   2.4654  102.335   1.1749  102.823   1.1988 -0.4883194 1.678555 
1 1 1   22    6   36 o   69.994   0.8051   49.019   1.1267   50.418   1.6189   47.705   1.5691   70.962   1.1407   69.027   1.1366 1.935432 1.610264 
1 1 1   22    6   37 o   86.143   0.7673   74.306   1.3215   74.672   1.8493   73.923   1.8891   86.361   1.0707   85.924   1.0993 0.4369202 1.534512 
1 1 1   22    6   38 o   18.775   2.1679   3.5020   0.7824   4.5882   1.2271   2.7580   1.0155   21.319   2.8780   16.232   3.2430 5.087255 4.335867 
1 1 1   22    6   39 o   38.202   1.0558   14.552   0.8011   15.316   1.2185   13.970   1.0632   39.075   1.5591   37.329   1.4241 1.746696 2.111621 
1 1 1   22    6   40 o   30.684   1.1377   9.3095   0.6925   10.627   1.0650   8.3442   0.9115   32.535   1.6367   28.833   1.5807 3.702070 2.275398 
1 1 1   22    6   41 o   24.804   1.3284   6.2341   0.6541   6.8356   0.9041   5.5737   0.9474   26.080   1.7334   23.529   2.0133 2.550491 2.656709 
1 1 1   22    6   42 o   40.648   0.8171   16.565   0.6642   16.230   0.9405   16.899   0.9380   40.236   1.1688   41.059   1.1423 -0.8233604 1.634274 
1 1 1   22    6   43 o   42.354   0.7190   17.900   0.6072   18.961   0.9030   17.024   0.8203   43.493   1.0381   41.215   0.9951 2.277225 1.437980 
1 1 1   22    6   44 o   8.8312   2.2308   0.6876   0.5051   0.4643   0.7576   0.8663   0.6777   8.2745   3.2052   9.3878   3.1036 -1.113303 4.461560 
1 1 1   22    6   45 o   26.654   0.8949   7.1381   0.4765   7.1348   0.6586   7.1419   0.6903   26.650   1.2357   26.658   1.2947 -0.7310867E-02 1.789727 
1 1 1   22    6   46 o   53.658   0.5624   28.844   0.6032   29.146   0.8691   28.563   0.8380   53.928   0.8058   53.388   0.7848 0.5398483 1.124815 
1 1 1   22    6   47 o   8.4412   2.0049   0.7104   0.4052   0.8763   0.5041   0.4075   0.6810   9.1153   2.6233   7.7671   3.0327 1.348150 4.009831 
1 1 1   22    6   48 o   12.595   1.3181   1.6180   0.3299   1.6482   0.4446   1.5809   0.4921   12.740   1.7448   12.451   1.9760 0.2896032 2.636135 
1 1 1   22    6   49 o   9.6771   1.5076   0.9924   0.2829   0.9333   0.3803   1.0655   0.4232   9.3609   2.0853   9.9934   2.1779 -0.6324844 3.015215 
1 1 1   22    6   50 o   14.260   0.7412   2.0415   0.2088   1.9971   0.2734   2.1038   0.3235   14.083   0.9708   14.438   1.1203 -0.3549395 1.482426 
1 1 1   22    6   51 o   16.288   1.2249   2.7057   0.3957   2.8387   0.6051   2.6064   0.5231   16.614   1.8212   15.962   1.6384 0.6521940 2.449719 
1 1 1   22    6   52 o   6.6640   1.8437   0.2045   0.3638   0.6404   0.5882  -0.0656   0.4630   8.0736   2.8790   5.2544   2.3040 2.819241 3.687395 
1 1 1   22    6   53 o   6.9281   1.7783   0.4522   0.3146   0.4373   0.4092   0.4738   0.4920   6.7330   2.4011   7.1232   2.6238 -0.3902621 3.556609 
1 1 1   22    6   54 o   7.0504   1.6137   0.5295   0.2592   0.5512   0.3738   0.5095   0.3598   7.1678   2.3027   6.9330   2.2614 0.2348385 3.227447 
1 1 1   22    6   55 o   17.628   0.7098   3.1595   0.2497   3.4556   0.3593   2.8831   0.3472   18.434   0.9746   16.821   1.0321 1.613056 1.419528 
1 1 1   22    6   56 o   8.6614   1.2639   0.8253   0.2118   0.7219   0.2964   0.9332   0.3028   8.0611   1.8725   9.2617   1.6980 -1.200515 2.527725 
1 1 1   22    6   57 o   15.642   0.6328   2.5001   0.1980   2.5269   0.2793   2.4732   0.2806   15.729   0.8880   15.556   0.9018 0.1730032 1.265642 
1 1 1   22    6   58 o   10.751   0.8150   1.2228   0.1725   1.4107   0.2387   1.0173   0.2495   11.676   1.0220   9.8263   1.2698 1.849873 1.629977 
1 1 1   22    6   59 o   13.830   0.5801   1.9659   0.1600   2.1469   0.2283   1.7912   0.2244   14.470   0.7890   13.190   0.8506 1.279413 1.160164 
1 1 1   22    6   60 o   4.2814   1.1693   0.1645   0.1434   0.1186   0.2085   0.2057   0.1974   4.0613   1.6456   4.5016   1.6615 -0.4403429 2.338518 
1 1 1   22    6   61 o   12.906   0.5178   1.7162   0.1335   1.7701   0.1935   1.6672   0.1845   13.096   0.7389   12.717   0.7255 0.3792400 1.035530 
1 1 1   22    6   62 o   7.5942   0.7835   0.6234   0.1183   0.7163   0.1720   0.5398   0.1631   8.1585   1.0539   7.0300   1.1598 1.128445 1.567080 
1 1 1   22    6   63 o   11.597   0.4598   1.3960   0.1050   1.3846   0.1627   1.4042   0.1376   11.519   0.7061   11.675   0.5892 -0.1553068 0.9196346 
1 1 1   22    6   64 o   3.3478   0.9108   0.1053   0.0904   0.0313   0.1312   0.1722   0.1248   2.8846   1.2454   3.8110   1.3294 -0.9264443 1.821651 
1 1 1   22    6   65 o   2.2434   0.7528  -0.1103   0.0914  -0.1692   0.1424  -0.0690   0.1191   2.1990   1.0630   2.2878   1.0663 -0.8883190E-01 1.505669 
1 1 1   22    6   66 o   2.8740   0.8253   0.0520   0.0779  -0.0151   0.1099   0.1198   0.1105   2.4318   1.0902   3.3162   1.2392 -0.8843322 1.650547 
1 1 1   22    6   67 o   9.2996   0.4298   0.9065   0.0797   0.8267   0.1128   0.9858   0.1125   8.8714   0.6359   9.7278   0.5783 -0.8564625 0.8595937 
1 1 1   22    6   68 o   4.2861   0.6957   0.2179   0.0612   0.2867   0.0831   0.1364   0.0904   5.1491   0.8066   3.4231   1.1336 1.726042 1.391313 
1 1 1   22    6   69 o   2.5238   0.7132   0.0366   0.0571  -0.0111   0.0783   0.0906   0.0833   2.0982   0.9313   2.9494   1.0805 -0.8512259 1.426478 
1 1 1   22    6   70 o   5.4589   0.4736   0.3161   0.0495   0.3091   0.0821   0.3201   0.0620   5.3668   0.7652   5.5509   0.5583 -0.1841435 0.9472079 
1 1 1   22    6   71 o   3.9745   0.5172   0.1738   0.0396   0.2132   0.0555   0.1329   0.0566   4.5117   0.6153   3.4373   0.8315 1.074452 1.034421 
1 1 1   22    6   72 o   2.3342   0.6249   0.0479   0.0404   0.0593   0.0553   0.0348   0.0592   2.4501   0.8816   2.2183   0.8858 0.2318661 1.249780 
1 1 1   22    7    0 o  359.975   1.8704  1296.63   19.042  1296.63   19.042  1296.63   19.042  359.975   2.6452  359.975   2.6452 0.000000 0.000000 
1 1 1   22    7    1 o   90.490   1.3028   81.808   2.3538   83.789   3.4454   80.074   3.2233   91.515   1.8824   89.465   1.8014 2.050179 2.605506 
1 1 1   22    7    2 o   99.994   1.3167   99.153   2.6053  105.851   4.0392   94.381   3.4092  102.858   1.9635   97.130   1.7550 5.727486 2.633478 
1 1 1   22    7    3 o  191.136   1.2831  365.487   4.9047  366.550   6.9593  364.439   6.9136  191.412   1.8179  190.861   1.8112 0.5514832 2.566130 
1 1 1   22    7    4 o  146.304   1.1995  214.119   3.5095  212.778   4.9335  215.493   4.9935  145.840   1.6914  146.768   1.7012 -0.9271851 2.398918 
1 1 1   22    7    5 o  136.566   1.1912  186.562   3.2533  187.892   4.6321  185.267   4.5704  137.046   1.6900  136.086   1.6792 0.9604797 2.382398 
1 1 1   22    7    6 o  126.797   1.3643  160.512   3.4107  158.829   4.4519  162.905   5.3067  125.999   1.7666  127.594   2.0795 -1.595222 2.728642 
1 1 1   22    7    7 o   52.767   2.0102   27.855   2.1206   28.929   3.0448   26.843   2.9551   53.754   2.8322   51.779   2.8536 1.974789 4.020432 
1 1 1   22    7    8 o  395.952   2.1145  1569.36   16.739  1549.43   23.313  1590.56   24.050  393.364   2.9632  398.540   3.0173 -5.176361 4.229065 
1 1 1   22    7    9 o   69.535   1.4817   48.382   2.0598   48.296   2.8734   48.472   2.9544   69.472   2.0680   69.597   2.1225 -0.1249542 2.963389 
1 1 1   22    7   10 o   53.568   1.7163   28.705   1.8366   29.080   2.6714   28.368   2.5290   53.899   2.4781   53.237   2.3752 0.6619911 3.432623 
1 1 1   22    7   11 o  343.727   1.8686  1182.49   12.790  1186.95   19.015  1178.81   17.283  344.300   2.7615  343.155   2.5182 1.144653 3.737263 
1 1 1   22    7   12 o  205.305   1.2747  422.080   5.2251  415.544   7.5831  427.988   7.2097  203.787   1.8605  206.824   1.7430 -3.036591 2.549420 
1 1 1   22    7   13 o   54.308   1.4589   29.529   1.5838   29.994   2.2159   29.043   2.2645   54.746   2.0238   53.870   2.1019 0.8763237 2.917810 
1 1 1   22    7   14 o  218.093   1.2812  475.517   5.5738  470.100   7.5914  481.852   8.2101  216.752   1.7512  219.435   1.8707 -2.683060 2.562469 
1 1 1   22    7   15 o  122.438   1.3043  150.231   3.1872  146.294   4.6238  153.795   4.3994  120.905   1.9122  123.972   1.7744 -3.067772 2.608588 
1 1 1   22    7   16 o   15.727   3.5645   2.3611   1.3066   3.2303   1.8450   1.4865   1.8507   17.688   4.9958   13.767   5.0858 3.921648 7.129024 
1 1 1   22    7   17 o  175.709   1.0880  308.928   3.8232  310.369   5.3958  307.475   5.4179  176.121   1.5318  175.297   1.5453 0.8238983 2.175913 
1 1 1   22    7   18 o  101.662   1.0295  103.352   2.0910  104.590   3.0372  102.237   2.8830  102.239   1.4853  101.085   1.4260 1.154655 2.059090 
1 1 1   22    7   19 o  135.535   1.0371  183.715   2.8098  186.535   4.0525  181.104   3.8993  136.535   1.4840  134.535   1.4492 2.000366 2.074248 
1 1 1   22    7   20 o   75.665   1.0035   57.281   1.5184   56.875   2.1295   57.700   2.1658   75.393   1.4122   75.938   1.4260 -0.5448380 2.006994 
1 1 1   22    7   21 o   62.116   1.0841   38.607   1.3467   38.217   1.8883   39.010   1.9212   61.798   1.5278   62.435   1.5386 -0.6372833 2.168261 
1 1 1   22    7   22 o  112.262   0.9594  126.104   2.1536  126.146   3.0807  126.065   3.0117  112.280   1.3719  112.245   1.3416 0.3455353E-01 1.918857 
1 1 1   22    7   23 o  137.211   0.9316  188.368   2.5562  187.127   3.5862  189.649   3.6445  136.752   1.3112  137.670   1.3236 -0.9175262 1.863125 
1 1 1   22    7   24 o   30.470   1.7476   9.3384   1.0613   10.006   1.4803   8.6328   1.5223   31.598   2.3425   29.343   2.5940 2.254545 3.495151 
1 1 1   22    7   25 o   66.658   0.9707   44.431   1.2930   43.649   1.7850   45.294   1.8755   66.042   1.3514   67.273   1.3939 -1.230995 1.941438 
1 1 1   22    7   26 o   60.175   0.9885   36.248   1.1894   36.996   1.6793   35.496   1.6848   60.799   1.3810   59.552   1.4145 1.246605 1.976906 
1 1 1   22    7   27 o   47.489   1.1264   22.581   1.0686   22.626   1.4765   22.531   1.5484   47.540   1.5529   47.438   1.6320 0.1019287 2.252793 
1 1 1   22    7   28 o   65.513   0.9091   42.952   1.1905   42.869   1.6539   43.042   1.7149   65.448   1.2635   65.578   1.3075 -0.1298370 1.818266 
1 1 1   22    7   29 o   66.242   0.9017   43.936   1.1936   43.513   1.7189   44.330   1.6587   65.933   1.3035   66.552   1.2462 -0.6186447 1.803354 
1 1 1   22    7   30 o   86.948   0.8301   75.684   1.4430   74.386   2.0535   76.951   2.0282   86.210   1.1910   87.686   1.1565 -1.476227 1.660100 
1 1 1   22    7   31 o   77.098   0.8430   59.521   1.2989   60.238   1.8083   58.757   1.8669   77.579   1.1655   76.616   1.2184 0.9628601 1.686040 
1 1 1   22    7   32 o   81.992   0.8149   67.320   1.3356   68.428   1.8690   66.163   1.9093   82.684   1.1302   81.301   1.1742 1.383308 1.629763 
1 1 1   22    7   33 o  120.823   0.8659  146.183   2.0921  149.058   2.9507  143.278   2.9666  122.020   1.2091  119.627   1.2400 2.392624 1.731886 
1 1 1   22    7   34 o  128.826   0.8619  166.245   2.2155  167.210   3.0346  165.143   3.2420  129.233   1.1741  128.420   1.2623 0.8130798 1.723889 
1 1 1   22    7   35 o   95.656   0.7794   91.602   1.4911   90.957   2.0976   92.261   2.1199   95.316   1.1004   95.996   1.1042 -0.6806335 1.558835 
1 1 1   22    7   36 o   35.693   1.0663   12.755   0.7607   12.286   1.0541   13.266   1.0989   35.008   1.5055   36.378   1.5104 -1.369598 2.132601 
1 1 1   22    7   37 o   44.836   0.8831   20.167   0.7908   20.937   1.1046   19.358   1.1327   45.718   1.2081   43.955   1.2884 1.763596 1.766235 
1 1 1   22    7   38 o   27.594   1.1974   7.6443   0.6607   7.7778   0.9308   7.5087   0.9379   27.838   1.6719   27.350   1.7146 0.4884586 2.394781 
1 1 1   22    7   39 o   30.700   1.0585   9.4566   0.6499   9.6092   0.9214   9.3055   0.9168   30.947   1.4888   30.453   1.5052 0.4941654 2.117089 
1 1 1   22    7   40 o   22.111   1.5451   4.9735   0.6769   4.4220   0.9878   5.4617   0.9295   20.930   2.3597   23.292   1.9952 -2.361687 3.090171 
1 1 1   22    7   41 o   39.015   0.9158   15.245   0.7131   15.626   1.0483   14.917   0.9727   39.464   1.3282   38.565   1.2611 0.8992157 1.831552 
1 1 1   22    7   42 o   18.095   1.8044   3.2937   0.6485   3.0976   0.8587   3.5542   0.9894   17.482   2.4558   18.707   2.6444 -1.224560 3.608822 
1 1 1   22    7   43 o   59.988   0.8173   36.179   0.9708   35.644   1.4752   36.588   1.2893   59.581   1.2379   60.396   1.0674 -0.8152542 1.634576 
1 1 1   22    7   44 o   14.174   1.8266   2.1033   0.4975   2.0149   0.6766   2.2073   0.7340   13.854   2.5366   14.494   2.6289 -0.6400089 3.653173 
1 1 1   22    7   45 o   31.461   0.8469   9.9533   0.5309   10.036   0.7223   9.8565   0.7831   31.609   1.1426   31.312   1.2505 0.2970676 1.693849 
1 1 1   22    7   46 o   28.614   1.0503   8.3489   0.5380   8.4566   0.6353   8.0757   1.0118   29.005   1.0951   28.223   1.7925 0.7821236 2.100531 
1 1 1   22    7   47 o   16.504   1.1973   2.8035   0.3877   3.0230   0.5143   2.5146   0.5899   17.290   1.4873   15.718   1.8766 1.572108 2.394525 
1 1 1   22    7   48 o   9.1126   1.8157   0.8952   0.3450   0.9712   0.4556   0.7929   0.5283   9.5106   2.3948   8.7147   2.7297 0.7958775 3.631313 
1 1 1   22    7   49 o   36.467   0.4600   13.384   0.3316   13.649   0.4393   13.033   0.5055   36.898   0.5953   36.037   0.7014 0.8603554 0.9199730 
1 1 1   22    7   50 o   26.584   0.4491   7.1651   0.2303   7.3883   0.2923   6.7993   0.3742   27.148   0.5383   26.019   0.7191 1.129539 0.8982494 
1 1 1   22    7   51 o   6.9052   1.8104   0.3667   0.3484   0.0893   0.4848   0.6631   0.5010   5.8154   2.4475   7.9949   2.6684 -2.179436 3.620840 
1 1 1   22    7   52 o   17.735   0.9321   3.2116   0.3304   3.1657   0.4576   3.2616   0.4775   17.608   1.2994   17.862   1.3366 -0.2539825 1.864130 
1 1 1   22    7   53 o   17.486   0.9311   3.1698   0.3205   3.3914   0.4275   2.8854   0.4843   18.236   1.1722   16.735   1.4471 1.500576 1.862255 
1 1 1   22    7   54 o   19.515   0.7498   3.9175   0.2894   4.2000   0.3912   3.5758   0.4302   20.333   0.9619   18.698   1.1505 1.634871 1.499623 
1 1 1   22    7   55 o   16.114   0.7315   2.6264   0.2336   3.1797   0.3480   2.1727   0.3151   17.659   0.9853   14.569   1.0815 3.090531 1.463044 
1 1 1   22    7   56 o   10.893   0.9583   1.2381   0.2080   1.3975   0.3031   1.0963   0.2859   11.569   1.3101   10.217   1.3990 1.352370 1.916640 
1 1 1   22    7   57 o   5.7193   1.3233   0.3425   0.1843   0.1721   0.2567   0.5239   0.2648   4.6940   1.8540   6.7447   1.8886 -2.050631 2.646585 
1 1 1   22    7   58 o   4.4591   1.2480   0.1409   0.1700   0.0323   0.2393   0.2515   0.2415   3.9260   1.6883   4.9921   1.8383 -1.066128 2.495941 
1 1 1   22    7   59 o   7.0297   1.0778   0.5652   0.1472   0.5511   0.2068   0.5797   0.2096   6.9349   1.5321   7.1246   1.5164 -0.1896443 2.155633 
1 1 1   22    7   60 o   3.5568   1.0750   0.0202   0.1391   0.1241   0.2030  -0.0719   0.1911   4.0229   1.6264   3.0908   1.4062 0.9321489 2.150034 
1 1 1   22    7   61 o   14.781   0.4158   2.2306   0.1227   2.2986   0.1798   2.1713   0.1679   14.985   0.5999   14.577   0.5759 0.4076862 0.8315712 
1 1 1   22    7   62 o   13.712   0.4446   1.9451   0.1214   1.7506   0.1717   2.1398   0.1718   13.003   0.6603   14.422   0.5954 -1.419083 0.8891379 
1 1 1   22    7   63 o   2.8048   0.8720   0.0065   0.0952  -0.0277   0.1398   0.0360   0.1301   2.6906   1.2166   2.9190   1.2496 -0.2283361 1.744042 
1 1 1   22    7   64 o   3.6665   0.9160   0.1538   0.0886   0.0756   0.1276   0.2268   0.1232   3.0858   1.2746   4.2471   1.3159 -1.161208 1.832006 
1 1 1   22    7   65 o   4.0911   0.9194   0.2079   0.0842   0.2169   0.1252   0.2004   0.1136   4.1539   1.3327   4.0283   1.2668 0.1256208 1.838725 
1 1 1   22    7   66 o   3.2948   0.8344   0.1084   0.0755   0.1918   0.1077   0.0275   0.1060   3.9593   1.2308   2.6302   1.1271 1.329093 1.668891 
1 1 1   22    7   67 o   3.0308   0.7933   0.0887   0.0657   0.0444   0.0899   0.1396   0.0963   2.6026   1.0717   3.4591   1.1700 -0.8565671 1.586620 
1 1 1   22    7   68 o   2.9476   0.7377   0.0851   0.0602   0.1463   0.0808   0.0090   0.0901   3.5338   1.0601   2.3614   1.0260 1.172440 1.475330 
1 1 1   22    7   69 o   2.0616   0.6591  -0.0251   0.0577  -0.0370   0.0909  -0.0171   0.0746   2.1113   0.9630   2.0119   0.9002 0.9934902E-01 1.318189 
1 1 1   22    7   70 o   4.6868   0.5277   0.2239   0.0471   0.3087   0.0781   0.1756   0.0590   5.3818   0.7257   3.9919   0.7664 1.389901 1.055482 
1 1 1   22    7   71 o   1.9969   0.6191  -0.0077   0.0465   0.0188   0.0742  -0.0249   0.0596   2.2515   0.9529   1.7422   0.7907 0.5093234 1.238256 
1 1 1   22    7   72 o   2.2447   0.6244   0.0354   0.0426   0.0055   0.0633   0.0602   0.0576   2.0122   0.8667   2.4772   0.8990 -0.4650569 1.248732 
1 1 1   22    8    0 o   98.799   1.2360   97.728   3.4514   97.728   3.4514   97.728   3.4514   98.799   1.7479   98.799   1.7479 0.000000 0.000000 
1 1 1   22    8    1 o  164.256   1.3344  269.883   4.3730  268.940   5.9736  270.972   6.4190  163.950   1.8218  164.561   1.9503 -0.6118774 2.668840 
1 1 1   22    8    2 o  175.523   1.1578  308.178   4.0642  304.641   5.7068  311.819   5.7895  174.502   1.6352  176.545   1.6397 -2.043549 2.315659 
1 1 1   22    8    3 o  111.203   1.0927  123.688   2.4299  121.622   3.4118  125.814   3.4616  110.261   1.5472  112.145   1.5434 -1.884171 2.185328 
1 1 1   22    8    4 o  163.450   1.2242  266.812   3.9893  273.114   5.9083  261.532   5.4083  165.218   1.7880  161.682   1.6725 3.535751 2.448348 
1 1 1   22    8    5 o  176.514   1.2472  311.507   4.3936  308.355   6.0059  315.136   6.4443  175.557   1.7105  177.471   1.8156 -1.914459 2.494444 
1 1 1   22    8    6 o  258.302   1.4880  667.200   7.6825  654.148   10.642  681.403   11.102  255.668   2.0812  260.935   2.1273 -5.267456 2.976093 
1 1 1   22    8    7 o  144.919   1.1253  210.109   3.2614  209.908   4.5944  210.312   4.6304  144.850   1.5859  144.989   1.5968 -0.1389923 2.250551 
1 1 1   22    8    8 o  162.028   1.1791  262.565   3.8162  260.699   5.2599  264.638   5.5451  161.423   1.6292  162.634   1.7048 -1.211349 2.358118 
1 1 1   22    8    9 o  178.965   1.2017  320.363   4.3001  316.507   6.0001  324.436   6.1658  177.858   1.6868  180.071   1.7120 -2.212662 2.403382 
1 1 1   22    8   10 o   72.927   1.3192   53.219   1.9240   52.557   2.7141   53.888   2.7278   72.471   1.8725   73.383   1.8586 -0.9118271 2.638334 
1 1 1   22    8   11 o  190.498   1.3800  364.462   5.1541  356.590   8.0909  369.839   6.6863  188.745   2.1433  192.251   1.7389 -3.506195 2.760046 
1 1 1   22    8   12 o   56.022   1.4943   31.324   1.6650   36.186   2.4245   26.984   2.2907   60.127   2.0161   51.918   2.2060 8.209503 2.988536 
1 1 1   22    8   13 o   54.658   1.3461   29.899   1.4703   31.493   2.0944   28.350   2.0647   56.095   1.8668   53.221   1.9398 2.874603 2.692140 
1 1 1   22    8   14 f  120.972   0.9859  146.367   2.3842  144.907   3.3157  147.931   3.4309  120.349   1.3775  121.596   1.4108 -1.247726 1.971780 
1 1 1   22    8   15 f   67.090   1.1756   45.052   1.5691   45.124   2.1141   44.963   2.3413   67.152   1.5741   67.027   1.7466 0.1248550 2.351230 
1 1 1   22    8   16 o  110.799   0.9593  122.843   2.1254  124.556   2.9963  121.109   3.0154  111.577   1.3427  110.021   1.3704 1.556122 1.918561 
1 1 1   22    8   17 o  167.676   1.0480  281.194   3.5134  287.849   5.0372  274.888   4.9030  169.607   1.4850  165.745   1.4791 3.862061 2.095906 
1 1 1   22    8   18 o   40.378   1.5050   16.321   1.2150   16.129   1.6941   16.526   1.7436   40.133   2.1106   40.623   2.1461 -0.4899673 3.010031 
1 1 1   22    8   19 o   95.865   0.9246   91.948   1.7726   94.013   2.5155   89.911   2.4981   96.935   1.2975   94.795   1.3177 2.139252 1.849280 
1 1 1   22    8   20 o  112.011   0.9686  125.602   2.1673  126.811   3.0010  124.284   3.1333  112.577   1.3329  111.446   1.4058 1.131004 1.937177 
1 1 1   22    8   21 o  127.615   0.9065  162.957   2.3137  163.661   3.2653  162.247   3.2787  127.892   1.2766  127.338   1.2874 0.5541763 1.813047 
1 1 1   22    8   22 o   83.059   0.8908   69.033   1.4798   69.142   2.0837   68.921   2.1018   83.126   1.2533   82.993   1.2662 0.1333008 1.781640 
1 1 1   22    8   23 o   40.559   1.2865   16.484   1.0428   16.812   1.4554   16.137   1.4948   40.975   1.7760   40.142   1.8618 0.8328133 2.573055 
1 1 1   22    8   24 o   89.492   0.8382   80.138   1.4998   80.144   2.0951   80.132   2.1479   89.496   1.1705   89.488   1.2001 0.7766724E-02 1.676404 
1 1 1   22    8   25 o  120.200   0.8524  144.577   2.0488  144.535   2.8714  144.621   2.9242  120.183   1.1946  120.217   1.2162 -0.3460693E-01 1.704785 
1 1 1   22    8   26 o   27.292   1.6695   7.4582   0.9106   7.1795   1.2579   7.7650   1.3197   26.758   2.3506   27.827   2.3714 -1.069012 3.338944 
1 1 1   22    8   27 o   58.749   0.8943   34.566   1.0501   35.472   1.4732   33.630   1.4973   59.534   1.2373   57.965   1.2915 1.568817 1.788556 
1 1 1   22    8   28 o   92.483   0.7959   85.592   1.4715   85.732   2.1127   85.459   2.0509   92.556   1.1413   92.411   1.1096 0.1453094 1.591817 
1 1 1   22    8   29 o   98.243   0.8933   96.485   1.7519   94.630   2.3951   98.618   2.5691   97.231   1.2317   99.254   1.2942 -2.022972 1.786611 
1 1 1   22    8   30 o  143.840   0.9729  207.143   2.7764  207.357   4.2017  206.977   3.6990  143.895   1.4600  143.786   1.2863 0.1085358 1.945814 
1 1 1   22    8   31 o   47.518   0.9460   22.647   0.8974   23.429   1.2467   21.805   1.2930   48.374   1.2886   46.663   1.3854 1.710655 1.892047 
1 1 1   22    8   32 o   70.977   0.7556   50.166   1.0682   47.739   1.4348   53.184   1.6002   69.063   1.0387   72.891   1.0977 -3.828346 1.511234 
1 1 1   22    8   33 o   68.400   0.8208   46.945   1.1123   47.626   1.4810   46.065   1.6847   68.976   1.0736   67.824   1.2419 1.151901 1.641636 
1 1 1   22    8   34 o   27.002   1.2704   7.3140   0.6847   7.3058   0.9397   7.3234   0.9998   26.988   1.7410   27.015   1.8505 -0.2707672E-01 2.540733 
1 1 1   22    8   35 o   69.722   0.6875   48.660   0.9586   48.480   1.3460   48.846   1.3656   69.591   0.9671   69.853   0.9775 -0.2619171 1.375031 
1 1 1   22    8   36 o   78.358   0.6854   61.439   1.0733   62.209   1.5526   60.735   1.4853   78.827   0.9848   77.890   0.9534 0.9364777 1.370727 
1 1 1   22    8   37 o   57.657   0.7073   33.256   0.8150   34.030   1.1821   32.555   1.1251   58.295   1.0139   57.020   0.9866 1.275436 1.414665 
1 1 1   22    8   38 o   10.169   2.4008   0.9702   0.5836   1.2902   0.8348   0.6644   0.8161   11.222   3.4148   9.1168   3.3754 2.105106 4.801514 
1 1 1   22    8   39 o   61.988   0.6899   38.493   0.8550   37.322   1.2067   39.673   1.2116   61.041   0.9885   62.936   0.9626 -1.895382 1.379731 
1 1 1   22    8   40 o   26.063   1.0886   6.7865   0.5644   6.4867   0.7538   7.1690   0.8516   25.415   1.4830   26.710   1.5941 -1.294449 2.177265 
1 1 1   22    8   41 o   14.558   2.1913   2.2399   0.6338   1.5393   0.8958   2.9422   0.8968   12.099   3.5020   17.017   2.6351 -4.917950 4.382621 
1 1 1   22    8   42 o   38.716   0.9798   15.019   0.7545   14.634   1.0092   15.507   1.1360   38.164   1.3221   39.267   1.4465 -1.103596 1.959680 
1 1 1   22    8   43 o   66.220   0.6742   43.821   0.8732   43.264   1.1198   44.684   1.3948   65.703   0.8522   66.736   1.0450 -1.032845 1.348414 
1 1 1   22    8   44 o   48.417   0.7193   23.542   0.6954   23.834   0.9602   23.219   1.0087   48.739   0.9850   48.095   1.0486 0.6432610 1.438681 
1 1 1   22    8   45 o   30.731   0.7071   9.5323   0.4323   10.122   0.5941   8.8687   0.6302   31.755   0.9354   29.708   1.0606 2.046906 1.414192 
1 1 1   22    8   46 o   14.466   1.3015   2.2028   0.3630   2.6419   0.4899   1.6682   0.5405   16.160   1.5158   12.772   2.1162 3.388423 2.603056 
1 1 1   22    8   47 o   32.054   0.5708   10.322   0.3648   10.410   0.4984   10.220   0.5355   32.207   0.7737   31.902   0.8393 0.3055954 1.141522 
1 1 1   22    8   48 o   21.532   0.7001   4.6704   0.2994   4.6802   0.4010   4.6580   0.4501   21.566   0.9298   21.497   1.0468 0.6904602E-01 1.400140 
1 1 1   22    8   49 o   16.278   0.8330   2.7000   0.2687   2.8613   0.3636   2.5058   0.3989   16.833   1.0800   15.724   1.2685 1.109085 1.665948 
1 1 1   22    8   50 o   18.749   0.6397   3.5931   0.2359   3.8978   0.3154   3.2061   0.3554   19.681   0.8013   17.818   0.9974 1.862469 1.279435 
1 1 1   22    8   51 o   7.8682   1.2782   0.6614   0.1963   0.5969   0.2624   0.7432   0.2957   7.4378   1.7842   8.2986   1.8308 -0.8607774 2.556413 
1 1 1   22    8   52 o   12.299   1.0747   1.6476   0.2416   1.8151   0.2979   1.3253   0.4132   13.355   1.1153   11.244   1.8374 2.110516 2.149389 
1 1 1   22    8   53 o   10.814   1.3969   1.3269   0.2839   1.5915   0.3745   0.9690   0.4355   12.378   1.5127   9.2489   2.3490 3.129427 2.793897 
1 1 1   22    8   54 o   19.972   0.6389   4.0532   0.2552   4.0407   0.3583   4.0661   0.3635   19.942   0.8984   20.001   0.9087 -0.5908203E-01 1.277834 
1 1 1   22    8   55 o   8.7554   1.2870   0.8544   0.2181   0.7780   0.3064   0.9329   0.3106   8.3186   1.8851   9.1921   1.7526 -0.8735142 2.573936 
1 1 1   22    8   56 o   6.9601   1.3075   0.5526   0.1953   0.3262   0.2746   0.7842   0.2777   5.5673   1.9689   8.3528   1.7211 -2.785550 2.615088 
1 1 1   22    8   57 o   11.462   0.8933   1.4599   0.1924   1.6819   0.2479   1.1238   0.3051   12.744   0.9727   10.180   1.4985 2.563960 1.786530 
1 1 1   22    8   58 o   7.9858   1.1075   0.7137   0.1690   0.6260   0.2214   0.8362   0.2616   7.4069   1.5452   8.5647   1.5869 -1.157808 2.214911 
1 1 1   22    8   59 o   6.9437   1.1691   0.5726   0.1595   0.5788   0.2144   0.5648   0.2385   7.0421   1.5636   6.8453   1.7383 0.1968021 2.338110 
1 1 1   22    8   60 o   14.241   0.5468   2.0953   0.1544   2.1790   0.2361   2.0328   0.2041   14.458   0.8165   14.023   0.7276 0.4342470 1.093651 
1 1 1   22    8   61 o   4.7150   1.1159   0.2580   0.1257   0.3493   0.1875   0.1835   0.1694   5.3039   1.6193   4.1261   1.5359 1.177807 2.231786 
1 1 1   22    8   62 o   7.0764   0.7965   0.5752   0.1077   0.5169   0.1629   0.6204   0.1435   6.6060   1.2784   7.5467   0.9506 -0.9406896 1.593034 
1 1 1   22    8   63 o   7.3072   0.6578   0.5783   0.0942   0.7607   0.1440   0.4417   0.1246   8.3431   0.8627   6.2714   0.9932 2.071717 1.315603 
1 1 1   22    8   64 o   4.8752   0.8646   0.2917   0.0844   0.3123   0.1185   0.2706   0.1201   5.0796   1.1869   4.6709   1.2576 0.4086585 1.729289 
1 1 1   22    8   65 o   2.9006   0.8410   0.0598   0.0789   0.0241   0.1096   0.0982   0.1135   2.6413   1.1393   3.1598   1.2374 -0.5185597 1.682009 
1 1 1   22    8   66 o   3.5306   0.8651   0.1442   0.0740   0.1646   0.1135   0.1290   0.0976   3.7018   1.2698   3.3595   1.1753 0.3422713 1.730230 
1 1 1   22    8   67 o   2.7165   0.7611   0.0617   0.0617   0.0517   0.0878   0.0716   0.0868   2.6389   1.0686   2.7942   1.0842 -0.1553659 1.522291 
1 1 1   22    8   68 o   4.7719   0.5793   0.2692   0.0506   0.3596   0.0680   0.1567   0.0758   5.8756   0.5783   3.6682   1.0039 2.207441 1.158579 
1 1 1   22    8   69 o   2.2087   0.6730   0.0102   0.0535  -0.0053   0.0851   0.0204   0.0688   2.2167   0.9789   2.2007   0.9238 0.1604962E-01 1.345989 
1 1 1   22    8   70 o   4.8676   0.4595   0.2401   0.0432   0.2860   0.0732   0.2155   0.0536   5.1898   0.7051   4.5453   0.5893 0.6445150 0.9189368 
1 1 1   22    8   71 o   2.7198   0.6149   0.0811   0.0377   0.0790   0.0541   0.0831   0.0527   2.6939   0.8765   2.7457   0.8626 -0.5177474E-01 1.229767 
1 1 1   22    9    0 o   26.048   3.0682   7.2519   2.0953   7.2519   2.0953   7.2519   2.0953   26.048   4.3391   26.048   4.3391 0.000000 0.000000 
1 1 1   22    9    1 o   68.642   1.3792   46.347   1.8660   51.783   2.9544   42.740   2.4068   71.930   2.0537   65.353   1.8414 6.576996 2.758330 
1 1 1   22    9    2 o   65.952   1.2839   43.490   1.6928   44.792   2.4372   42.276   2.3529   66.905   1.8214   64.999   1.8099 1.905960 2.567771 
1 1 1   22    9    3 o   53.044   1.5027   28.159   1.5941   28.540   2.2704   27.788   2.2387   53.398   2.1259   52.690   2.1244 0.7074394 3.005455 
1 1 1   22    9    4 o   59.623   1.3822   35.579   1.6480   35.743   2.3156   35.412   2.3459   59.762   1.9374   59.483   1.9719 0.2786369 2.764355 
1 1 1   22    9    5 f   50.661   1.5355   25.714   1.5544   26.545   2.1782   24.852   2.2189   51.497   2.1149   49.825   2.2267 1.671810 3.070982 
1 1 1   22    9    6 o   82.831   1.2387   68.656   2.0511   68.688   2.9488   68.625   2.8548   82.850   1.7796   82.813   1.7237 0.3642273E-01 2.477476 
1 1 1   22    9    7 o  148.743   1.0483  221.323   3.1180  219.729   4.3597  222.992   4.4612  148.196   1.4709  149.291   1.4941 -1.095169 2.096651 
1 1 1   22    9    8 f  147.529   1.0898  217.769   3.2154  216.601   4.5445  218.940   4.5500  147.132   1.5444  147.925   1.5379 -0.7923889 2.179517 
1 1 1   22    9    9 o   25.827   2.8882   6.8280   1.4447   5.7885   2.0340   7.8864   2.0524   23.618   4.4687   28.037   3.6602 -4.418745 5.776369 
1 1 1   22    9   10 o   92.379   1.1097   85.497   2.0471   83.074   2.9517   87.742   2.8416   91.114   1.6198   93.643   1.5172 -2.528976 2.219377 
1 1 1   22    9   11 o  109.464   1.0901  120.214   2.3766  115.998   3.4884  123.867   3.2467  107.665   1.6200  111.264   1.4590 -3.599365 2.180180 
1 1 1   22    9   12 o  114.479   1.0364  131.127   2.3729  132.062   3.3695  130.207   3.3423  114.884   1.4665  114.075   1.4649 0.8097076 2.072822 
1 1 1   22    9   13 o   34.486   2.0203   11.932   1.3921   11.535   1.9895   12.312   1.9487   33.922   2.9324   35.049   2.7799 -1.127354 4.040637 
1 1 1   22    9   14 o  109.217   1.1098  119.399   2.4235  120.868   3.4002  117.882   3.4551  109.901   1.5470  108.533   1.5917 1.368179 2.219610 
1 1 1   22    9   15 o  134.866   1.0819  181.974   2.9168  180.716   4.0539  183.324   4.2000  134.384   1.5083  135.347   1.5516 -0.9635468 2.163881 
1 1 1   22    9   16 o  184.238   1.0922  339.703   4.0245  341.200   5.6805  338.194   5.7024  184.647   1.5382  183.830   1.5510 0.8162231 2.184422 
1 1 1   22    9   17 o  107.007   0.9161  114.563   1.9602  117.845   2.7847  111.339   2.7599  108.527   1.2829  105.487   1.3082 3.039436 1.832261 
1 1 1   22    9   18 o  113.436   0.9019  128.754   2.0460  129.224   2.8848  128.278   2.9023  113.645   1.2692  113.227   1.2816 0.4172668 1.803752 
1 1 1   22    9   19 o   72.462   0.9566   52.526   1.3857   54.637   1.9779   50.490   1.9421   73.892   1.3384   71.031   1.3670 2.860390 1.913116 
1 1 1   22    9   20 o   57.295   1.0375   32.861   1.1886   33.258   1.6723   32.455   1.6898   57.645   1.4505   56.944   1.4838 0.7004662 2.074964 
1 1 1   22    9   21 o   63.379   0.9759   40.109   1.2355   38.270   1.6974   42.182   1.8019   61.838   1.3724   64.921   1.3878 -3.082840 1.951801 
1 1 1   22    9   22 o   13.018   3.0696   1.5949   0.9518   2.0046   1.3191   1.1498   1.3747   14.077   4.2943   11.958   4.3875 2.118807 6.139285 
1 1 1   22    9   23 o   82.871   0.8465   68.724   1.4026   68.833   1.9588   68.609   2.0092   82.939   1.1809   82.802   1.2132 0.1364517 1.693053 
1 1 1   22    9   24 o   23.190   1.9491   5.4107   0.9019   5.6733   1.2549   5.1301   1.2971   23.777   2.6388   22.603   2.8692 1.174004 3.898144 
1 1 1   22    9   25 o   44.880   1.0808   20.162   0.9696   20.014   1.3456   20.322   1.3982   44.710   1.5049   45.051   1.5518 -0.3411827 2.161660 
1 1 1   22    9   26 f  174.136   1.1184  303.693   3.8946  299.293   5.5077  308.094   5.5079  172.873   1.5930  175.400   1.5701 -2.526978 2.236703 
1 1 1   22    9   27 o   70.810   0.8480   50.172   1.2005   49.738   1.6709   50.636   1.7259   70.494   1.1851   71.126   1.2133 -0.6320114 1.696051 
1 1 1   22    9   28 f   60.746   0.8739   36.989   1.0602   38.970   1.4909   34.962   1.5078   62.397   1.1947   59.096   1.2757 3.300404 1.747802 
1 1 1   22    9   29 o   64.912   0.8198   42.078   1.0625   40.557   1.4525   43.829   1.5582   63.654   1.1409   66.170   1.1775 -2.515934 1.639522 
1 1 1   22    9   30 o   25.705   1.5263   6.6333   0.7844   6.7151   1.1001   6.5486   1.1188   25.867   2.1265   25.542   2.1902 0.3253555 3.052669 
1 1 1   22    9   31 o  111.632   0.8052  124.886   1.7940  126.925   2.4696  122.608   2.6104  112.602   1.0966  110.661   1.1794 1.940781 1.610490 
1 1 1   22    9   32 o   98.884   0.7705   97.896   1.5237   98.586   2.1515   97.202   2.1582   99.235   1.0841   98.534   1.0951 0.7005310 1.540945 
1 1 1   22    9   33 o   24.259   1.4331   5.9283   0.6929   6.1888   0.9551   5.6388   1.0068   24.829   1.9235   23.689   2.1250 1.139053 2.866237 
1 1 1   22    9   34 o   50.927   0.8023   25.966   0.8151   25.854   1.1127   26.095   1.1975   50.812   1.0949   51.043   1.1730 -0.2306175 1.604628 
1 1 1   22    9   35 o   37.665   0.9151   14.219   0.6892   14.450   0.9708   13.985   0.9787   37.974   1.2783   37.356   1.3100 0.6180763 1.830275 
1 1 1   22    9   36 o   13.195   2.3031   1.8471   0.6051   2.0229   0.8299   1.6476   0.8842   13.861   3.0750   12.530   3.4296 1.330990 4.606247 
1 1 1   22    9   37 o   72.302   0.6682   52.344   0.9651   52.212   1.3328   52.490   1.3995   72.208   0.9229   72.395   0.9666 -0.1871872 1.336408 
1 1 1   22    9   38 o   25.500   1.1558   6.4968   0.5878   6.0198   0.7964   7.0674   0.8711   24.478   1.6268   26.522   1.6422 -2.043303 2.311573 
1 1 1   22    9   39 o   35.609   0.8525   12.692   0.6060   12.329   0.8275   13.111   0.8898   35.064   1.1800   36.154   1.2306 -1.089706 1.704960 
1 1 1   22    9   40 o   34.513   0.8328   11.954   0.5741   12.009   0.7936   11.893   0.8316   34.600   1.1469   34.426   1.2078 0.1734734 1.665550 
1 1 1   22    9   41 o   30.743   0.8112   9.4855   0.4969   9.4785   0.6743   9.4937   0.7352   30.736   1.0970   30.750   1.1954 -0.1486588E-01 1.622436 
1 1 1   22    9   42 o   73.353   0.5987   54.011   0.8689   53.325   1.3256   54.528   1.1505   72.931   0.9088   73.774   0.7797 -0.8430786 1.197434 
1 1 1   22    9   43 o   31.973   0.7753   10.268   0.4956   10.585   0.7024   9.9534   0.6994   32.466   1.0818   31.480   1.1109 0.9863968 1.550583 
1 1 1   22    9   44 o   66.702   0.5582   44.628   0.7444   43.658   1.0567   45.585   1.0489   65.979   0.8008   67.425   0.7778 -1.445488 1.116367 
1 1 1   22    9   45 o   31.506   0.6966   9.9396   0.4325   9.7681   0.5631   10.186   0.6754   31.189   0.9027   31.824   1.0612 -0.6354465 1.393175 
1 1 1   22    9   46 o   22.785   0.7318   5.2251   0.3334   5.2546   0.4745   5.1964   0.4686   22.848   1.0385   22.722   1.0312 0.1259251 1.463521 
1 1 1   22    9   47 o   24.612   0.6320   6.1096   0.3102   6.4041   0.4298   5.7895   0.4481   25.239   0.8514   23.985   0.9341 1.254459 1.263941 
1 1 1   22    9   48 o   11.310   1.1952   1.3185   0.2683   1.4052   0.3660   1.2179   0.3944   11.734   1.5596   10.886   1.8116 0.8483419 2.390461 
1 1 1   22    9   49 o   17.450   0.6970   3.0436   0.2413   2.8476   0.3179   3.3100   0.3707   16.800   0.9460   18.099   1.0240 -1.299149 1.394080 
1 1 1   22    9   50 o   24.614   0.4639   6.0949   0.2270   6.1287   0.3053   6.0531   0.3395   24.698   0.6181   24.531   0.6920 0.1673412 0.9278576 
1 1 1   22    9   51 o   18.075   0.5467   3.3359   0.1951   3.7302   0.2673   2.8862   0.2855   19.248   0.6944   16.903   0.8446 2.344648 1.093418 
1 1 1   22    9   52 o   12.318   0.6598   1.5653   0.1598   1.7831   0.2181   1.3132   0.2346   13.278   0.8213   11.358   1.0329 1.920224 1.319658 
1 1 1   22    9   53 o   12.118   1.1112   1.5891   0.2578   1.7701   0.3339   1.3221   0.4056   13.096   1.2749   11.140   1.8204 1.956397 2.222418 
1 1 1   22    9   54 o   7.8045   1.3525   0.6860   0.2097   0.7323   0.3012   0.6425   0.2921   8.0676   1.8965   7.5414   1.9288 0.5261769 2.705020 
1 1 1   22    9   55 o   5.6316   1.3858   0.3243   0.1970   0.1926   0.2747   0.4639   0.2828   4.8868   1.9218   6.3765   1.9971 -1.489658 2.771552 
1 1 1   22    9   56 o   4.0549   1.2220   0.0303   0.1785   0.1371   0.2525  -0.0766   0.2525   4.4701   1.8111   3.6396   1.6410 0.8305399 2.443959 
1 1 1   22    9   57 o   13.878   0.6009   1.9855   0.1666   1.8661   0.2310   2.1148   0.2405   13.439   0.8596   14.316   0.8398 -0.8777914 1.201770 
1 1 1   22    9   58 o   3.8011   1.0817   0.0053   0.1477  -0.2511   0.2085   0.2636   0.2093   2.7338   1.3133   4.8683   1.7192 -2.134532 2.163423 
1 1 1   22    9   59 o   11.953   0.5950   1.4893   0.1419   1.6398   0.2049   1.3505   0.1967   12.547   0.8165   11.359   0.8658 1.188555 1.190032 
1 1 1   22    9   60 o   20.322   0.3876   4.2175   0.1566   4.2597   0.2350   4.1838   0.2100   20.390   0.5763   20.254   0.5185 0.1360855 0.7752383 
1 1 1   22    9   61 o   3.3744   1.0305   0.0459   0.1294   0.1084   0.1757  -0.0283   0.1914   3.6262   1.4964   3.1226   1.4171 0.5035474 2.060925 
1 1 1   22    9   62 o   2.6929   0.8663  -0.0378   0.1045  -0.1083   0.1575   0.0179   0.1398   2.5213   1.1883   2.8645   1.2610 -0.3431571 1.732687 
1 1 1   22    9   63 o   3.0091   0.9021   0.0546   0.0952   0.0172   0.1408   0.0861   0.1292   2.8588   1.2612   3.1595   1.2902 -0.3007028 1.804197 
1 1 1   22    9   64 o   5.4851   0.7600   0.3502   0.0809   0.3350   0.1226   0.3619   0.1077   5.2627   1.1920   5.7074   0.9432 -0.4447618 1.520004 
1 1 1   22    9   65 o   2.4074   0.7636  -0.0300   0.0775   0.0318   0.1151  -0.0814   0.1049   2.7331   1.1730   2.0817   0.9779 0.6514034 1.527103 
1 1 1   22    9   66 o   2.6803   0.8210   0.0235   0.0786   0.0330   0.1299   0.0181   0.0987   2.8561   1.2363   2.5045   1.0806 0.3515632 1.641968 
1 1 1   22    9   67 o   4.4629   0.6948   0.2302   0.0599   0.2255   0.0913   0.2337   0.0794   4.3789   1.0541   4.5469   0.9054 -0.1680493 1.389552 
1 1 1   22    9   68 o   5.6975   0.4676   0.3308   0.0520   0.4514   0.0815   0.2477   0.0676   6.5629   0.6207   4.8321   0.6994 1.730814 0.9351030 
1 1 1   22    9   69 o   3.3315   0.6443   0.1256   0.0441   0.1124   0.0596   0.1416   0.0656   3.1467   0.9006   3.5163   0.9216 -0.3695719 1.288544 
1 1 1   22    9   70 o   3.1779   0.6122   0.1143   0.0400   0.1193   0.0557   0.1090   0.0575   3.2514   0.8476   3.1044   0.8836 0.1470368 1.224403 
1 1 1   22   10    0 o  138.703   1.1220  192.524   4.4003  192.524   4.4003  192.524   4.4003  138.703   1.5867  138.703   1.5867 0.000000 0.000000 
1 1 1   22   10    1 o  154.951   1.1519  240.121   3.5565  238.635   4.8197  241.898   5.2697  154.429   1.5605  155.473   1.6947 -1.043671 2.303742 
1 1 1   22   10    2 o  106.884   1.1444  114.107   2.4262  115.957   3.6887  112.697   3.2210  107.642   1.7134  106.127   1.5175 1.515495 2.288834 
1 1 1   22   10    3 o   61.985   1.2554   38.450   1.5562   39.072   2.2114   37.840   2.1904   62.482   1.7696   61.489   1.7812 0.9927216 2.510805 
1 1 1   22   10    4 o   34.905   2.0688   12.211   1.4296   12.207   1.8920   12.216   2.1826   34.905   2.7102   34.905   3.1265 -0.8926392E-03 4.137658 
1 1 1   22   10    5 o   71.105   1.1903   50.584   1.6924   51.443   2.4194   49.761   2.3684   71.696   1.6872   70.515   1.6794 1.181419 2.380555 
1 1 1   22   10    6 o  100.941   0.9974  101.936   2.0135  103.050   2.8647  100.848   2.8307  101.486   1.4114  100.396   1.4098 1.090240 1.994855 
1 1 1   22   10    7 o  138.317   1.1712  191.462   3.2398  191.039   4.5745  191.887   4.5893  138.164   1.6554  138.470   1.6571 -0.3060303 2.342342 
1 1 1   22   10    8 o   77.897   1.0936   60.722   1.7038   60.500   2.4117   60.942   2.4073   77.755   1.5508   78.039   1.5424 -0.2836075 2.187223 
1 1 1   22   10    9 o   63.728   1.1565   40.633   1.4738   39.623   2.0667   41.678   2.1021   62.922   1.6423   64.533   1.6287 -1.610859 2.312974 
1 1 1   22   10   10 o  120.013   0.9658  144.081   2.3180  141.829   3.2495  146.414   3.3076  119.059   1.3646  120.968   1.3671 -1.908707 1.931652 
1 1 1   22   10   11 o   86.900   1.0850   75.645   1.8737   74.894   2.8053   76.249   2.5177   86.506   1.6214   87.293   1.4421 -0.7866745 2.169946 
1 1 1   22   10   12 f   34.271   1.8632   11.762   1.2762   12.411   1.8302   11.148   1.7804   35.192   2.6004   33.351   2.6692 1.840755 3.726470 
1 1 1   22   10   13 o   63.732   1.1745   40.609   1.4956   39.693   2.0615   41.626   2.1731   62.975   1.6368   64.488   1.6849 -1.513206 2.349041 
1 1 1   22   10   14 o   79.699   1.0496   63.377   1.6701   66.854   2.4511   60.364   2.2818   81.733   1.4994   77.666   1.4690 4.067505 2.099129 
1 1 1   22   10   15 o  142.251   1.0807  202.292   3.0488  200.761   4.0502  204.295   4.6313  141.638   1.4298  142.865   1.6209 -1.226151 2.161360 
1 1 1   22   10   16 o   74.037   1.0522   54.848   1.5578   53.619   2.1849   56.118   2.2218   73.194   1.4925   74.881   1.4836 -1.687042 2.104408 
1 1 1   22   10   17 o   91.901   0.9534   84.520   1.7525   84.712   2.4797   84.329   2.4771   92.005   1.3476   91.797   1.3492 0.2080383 1.906897 
1 1 1   22   10   18 o   51.555   1.2021   26.526   1.2354   27.622   1.8360   25.620   1.6701   52.523   1.7478   50.587   1.6507 1.935844 2.404103 
1 1 1   22   10   19 o   67.533   0.9392   45.558   1.2674   43.354   1.7499   47.990   1.8382   65.818   1.3294   69.248   1.3272 -3.430077 1.878490 
1 1 1   22   10   20 o   18.521   2.6011   3.5433   0.9434   3.9503   1.3097   3.1044   1.3601   19.826   3.3029   17.215   4.0193 2.611361 5.202289 
1 1 1   22   10   21 o   50.471   1.0487   25.505   1.0582   25.773   1.4832   25.227   1.5103   50.742   1.4616   50.199   1.5043 0.5422821 2.097390 
1 1 1   22   10   22 o   46.554   1.0876   21.692   1.0109   21.589   1.3880   21.809   1.4753   46.437   1.4945   46.670   1.5806 -0.2332382 2.175267 
1 1 1   22   10   23 o   52.838   0.9859   27.949   1.0411   27.968   1.4456   27.929   1.5007   52.858   1.3674   52.819   1.4206 0.3863144E-01 1.971821 
1 1 1   22   10   24 o   85.721   0.8720   73.490   1.4942   71.833   2.0731   75.281   2.1556   84.717   1.2235   86.725   1.2428 -2.007866 1.743986 
1 1 1   22   10   25 o   63.010   0.9542   39.773   1.2002   39.331   1.7481   40.168   1.6506   62.676   1.3946   63.345   1.3029 -0.6682663 1.908484 
1 1 1   22   10   26 o  202.448   1.1429  410.547   4.6268  409.610   6.4803  411.521   6.6081  202.215   1.6023  202.680   1.6302 -0.4650574 2.285799 
1 1 1   22   10   27 o   21.556   1.9227   4.8427   0.7983   5.8817   1.0814   3.5984   1.1835   24.209   2.2335   18.903   3.1304 5.305908 3.845500 
1 1 1   22   10   28 o   11.207   2.7636   1.1066   0.7649   0.8433   1.0453   1.4102   1.1223   10.329   3.8210   12.085   3.9939 -1.755422 5.527276 
1 1 1   22   10   29 o  105.131   0.8456  110.592   1.7755  111.928   2.5860  109.401   2.4419  105.729   1.2230  104.534   1.1680 1.194283 1.691105 
1 1 1   22   10   30 o   40.522   0.9863   16.461   0.7989   16.943   1.1225   15.965   1.1372   41.126   1.3647   39.919   1.4244 1.207146 1.972621 
1 1 1   22   10   31 o   78.687   0.7511   61.996   1.1820   62.873   1.6677   61.111   1.6754   79.247   1.0522   78.127   1.0722 1.120186 1.502288 
1 1 1   22   10   32 o   21.694   1.6125   4.7315   0.6960   4.7114   0.9369   4.7562   1.0397   21.649   2.1639   21.739   2.3914 -0.9034348E-01 3.225093 
1 1 1   22   10   33 o   45.618   0.8800   20.875   0.7995   21.150   1.0855   20.549   1.1818   45.951   1.1812   45.284   1.3049 0.6667786 1.760068 
1 1 1   22   10   34 o   13.606   2.3783   1.9685   0.6454   2.1895   0.8800   1.7112   0.9494   14.426   3.1378   12.787   3.5749 1.638901 4.756629 
1 1 1   22   10   35 o   87.000   0.7143   75.837   1.2422   76.881   1.7371   74.745   1.7771   87.616   0.9913   86.385   1.0286 1.231003 1.428531 
1 1 1   22   10   36 o   87.836   0.7418   77.298   1.2972   77.328   1.7536   77.261   1.9278   87.863   0.9979   87.809   1.0977 0.5383301E-01 1.483521 
1 1 1   22   10   37 o   53.439   0.6523   28.601   0.6964   28.576   0.9628   28.628   1.0086   53.416   0.9012   53.461   0.9433 -0.4529572E-01 1.304637 
1 1 1   22   10   38 o   67.960   0.6120   46.270   0.8317   46.728   1.1667   45.796   1.1859   68.304   0.8541   67.617   0.8769 0.6868210 1.224099 
1 1 1   22   10   39 o   51.860   0.6089   26.949   0.6312   27.072   0.8785   26.819   0.9074   51.983   0.8450   51.736   0.8770 0.2467842 1.217820 
1 1 1   22   10   40 o   42.582   0.6376   18.177   0.5430   18.488   0.7671   17.864   0.7686   42.948   0.8931   42.215   0.9104 0.7328377 1.275264 
1 1 1   22   10   41 o   35.834   0.7650   12.909   0.5347   12.794   0.8546   12.984   0.6855   35.688   1.1973   35.981   0.9526 -0.2936172 1.530068 
1 1 1   22   10   42 o   68.088   0.5194   46.458   0.7073   46.748   0.9956   46.162   1.0049   68.304   0.7288   67.872   0.7403 0.4318695 1.038843 
1 1 1   22   10   43 o   30.439   0.6956   9.4124   0.4169   10.029   0.5546   8.6117   0.6321   31.612   0.8772   29.266   1.0798 2.345613 1.391262 
1 1 1   22   10   44 o   49.439   0.5650   24.561   0.5548   24.849   0.7446   24.202   0.8319   49.775   0.7480   49.103   0.8471 0.6719933 1.130063 
1 1 1   22   10   45 o   23.023   0.7908   5.3597   0.3619   4.6544   0.5096   6.0771   0.5140   21.479   1.1863   24.567   1.0461 -3.088364 1.581648 
1 1 1   22   10   46 o   12.773   1.2685   1.6561   0.3220   1.4222   0.4351   1.9395   0.4789   11.776   1.8473   13.771   1.7389 -1.995365 2.537024 
1 1 1   22   10   47 o   23.553   0.6661   5.5953   0.3115   5.6373   0.4173   5.5424   0.4683   23.664   0.8817   23.442   0.9989 0.2221203 1.332299 
1 1 1   22   10   48 o   29.149   0.4645   8.4789   0.2691   8.0709   0.3578   9.0103   0.4084   28.352   0.6310   29.947   0.6818 -1.594450 0.9289862 
1 1 1   22   10   49 o   32.642   0.4254   10.664   0.2772   11.427   0.4071   10.003   0.3785   33.727   0.6035   31.557   0.5997 2.170471 0.8507906 
1 1 1   22   10   50 o   30.648   0.3778   9.3430   0.2279   8.9622   0.2944   9.9127   0.3601   29.885   0.4925   31.410   0.5732 -1.525475 0.7556773 
1 1 1   22   10   51 o   13.037   0.8249   1.7219   0.2128   1.8515   0.3301   1.6297   0.2784   13.437   1.2282   12.637   1.1016 0.7996378 1.649838 
1 1 1   22   10   52 o   15.056   0.6387   2.2469   0.1897   2.6626   0.3001   1.9703   0.2448   16.180   0.9273   13.931   0.8787 2.249748 1.277492 
1 1 1   22   10   53 o   13.694   0.5799   1.8762   0.1542   2.0279   0.2542   1.7879   0.1939   14.102   0.9014   13.286   0.7299 0.8162899 1.159812 
1 1 1   22   10   54 o   4.5190   1.3208   0.1012   0.1954   0.0310   0.2700   0.1785   0.2831   4.1744   1.7941   4.8636   1.9388 -0.6891980 2.641531 
1 1 1   22   10   55 o   7.9198   1.1577   0.7075   0.1770   0.6936   0.2453   0.7227   0.2558   7.8463   1.6185   7.9933   1.6558 -0.1470308 2.315452 
1 1 1   22   10   56 o   16.923   0.5190   2.9322   0.1756   3.0152   0.2500   2.8513   0.2468   17.162   0.7283   16.683   0.7397 0.4791298 1.038045 
1 1 1   22   10   57 o   5.3897   1.2473   0.3416   0.1548   0.3357   0.2168   0.3477   0.2211   5.3500   1.7553   5.4295   1.7726 -0.7943869E-01 2.494588 
1 1 1   22   10   58 o   2.6644   0.9086  -0.2738   0.1461  -0.3627   0.2058  -0.1835   0.2074   2.4577   1.2093   2.8710   1.3564 -0.4133191 1.817266 
1 1 1   22   10   59 o   5.3908   1.1166   0.3505   0.1277   0.3083   0.1710   0.4039   0.1922   5.0531   1.5468   5.7286   1.6108 -0.6754789 2.233233 
1 1 1   22   10   60 o   9.5870   0.5806   0.9763   0.1111   0.9802   0.1533   0.9721   0.1614   9.6235   0.7964   9.5505   0.8450 0.7299232E-01 1.161135 
1 1 1   22   10   61 o   3.0126   0.9272   0.0306   0.1049  -0.0016   0.1432   0.0678   0.1541   2.8072   1.2516   3.2180   1.3683 -0.4108410 1.854394 
1 1 1   22   10   62 o   3.7266   0.9424   0.1667   0.0895   0.1854   0.1215   0.1445   0.1323   3.8833   1.3144   3.5700   1.3508 0.3132396 1.884732 
1 1 1   22   10   63 o   2.6511   0.7929   0.0313   0.0735  -0.0017   0.1036   0.0648   0.1044   2.4397   1.0785   2.8625   1.1626 -0.4227874 1.585781 
1 1 1   22   10   64 o   7.6530   0.3642   0.6039   0.0557   0.5608   0.0770   0.6510   0.0805   7.3639   0.5231   7.9422   0.5069 -0.5783525 0.7284034 
1 1 1   22   10   65 o   2.2549   0.7078  -0.0087   0.0638  -0.0201   0.0931   0.0013   0.0875   2.2240   0.9999   2.2859   1.0021 -0.6192183E-01 1.415573 
1 1 1   22   10   66 o   3.2283   0.7515   0.1188   0.0576   0.0850   0.0853   0.1472   0.0782   2.9071   1.0883   3.5495   1.0367 -0.6424437 1.503087 
1 1 1   22   10   67 o   4.0240   0.6163   0.1821   0.0481   0.1970   0.0703   0.1690   0.0660   4.1830   0.8694   3.8651   0.8737 0.3178687 1.232535 
1 1 1   22   10   68 o   3.9588   0.5666   0.1723   0.0432   0.2038   0.0645   0.1466   0.0583   4.3013   0.7780   3.6162   0.8238 0.6850331 1.133101 
1 1 1   22   10   69 o   4.4898   0.3981   0.2096   0.0358   0.2106   0.0504   0.2085   0.0507   4.5019   0.5598   4.4778   0.5663 0.2407551E-01 0.7962887 
1 1 1   22   11    0 o  143.257   1.1722  205.395   4.7482  205.395   4.7482  205.395   4.7482  143.257   1.6577  143.257   1.6577 0.000000 0.000000 
1 1 1   22   11    1 o   53.394   1.2868   28.519   1.3734   29.891   1.9676   27.215   1.9178   54.646   1.8003   52.141   1.8390 2.504925 2.573551 
1 1 1   22   11    2 o   34.755   1.8535   12.102   1.2882   12.257   1.8400   11.953   1.8041   34.973   2.6305   34.537   2.6119 0.4364624 3.706994 
1 1 1   22   11    3 o  204.143   1.2062  416.945   4.9164  414.212   6.7501  420.032   7.1750  203.436   1.6590  204.850   1.7513 -1.414429 2.412321 
1 1 1   22   11    4 o   44.982   1.4551   20.311   1.3051   21.974   1.8365   18.615   1.8548   46.848   1.9601   43.115   2.1511 3.733601 2.910156 
1 1 1   22   11    5 o  183.164   1.1028  335.737   4.0397  334.367   5.6912  337.128   5.7351  182.788   1.5568  183.540   1.5624 -0.7525787 2.205564 
1 1 1   22   11    6 o   31.671   1.9431   10.103   1.2239   11.198   1.7175   8.9722   1.7445   33.429   2.5690   29.913   2.9160 3.515400 3.886178 
1 1 1   22   11    7 o   64.380   1.1130   41.483   1.4330   41.681   2.0190   41.282   2.0341   64.536   1.5642   64.225   1.5836 0.3107986 2.225911 
1 1 1   22   11    8 o   85.880   0.9749   73.805   1.6743   74.725   2.3657   72.882   2.3700   86.417   1.3688   85.344   1.3885 1.073364 1.949767 
1 1 1   22   11    9 o  112.329   0.9736  126.109   2.1803  128.080   3.2264  124.453   2.9579  113.134   1.4259  111.525   1.3261 1.608383 1.947263 
1 1 1   22   11   10 o   24.129   2.3787   5.8462   1.1471   5.8801   1.5949   5.8099   1.6510   24.203   3.2948   24.054   3.4319 0.1486893 4.757422 
1 1 1   22   11   11 o   84.644   0.9951   71.710   1.6782   71.546   2.4825   71.849   2.2774   84.552   1.4680   84.736   1.3438 -0.1840897 1.990230 
1 1 1   22   11   12 o  130.843   0.9520  171.290   2.4871  170.851   3.4172  171.784   3.6267  130.668   1.3076  131.019   1.3840 -0.3512573 1.904017 
1 1 1   22   11   13 o   59.258   1.0665   35.163   1.2632   35.804   1.7678   34.495   1.8057   59.811   1.4778   58.705   1.5380 1.106068 2.132928 
1 1 1   22   11   14 o  119.504   0.9755  142.868   2.3306  144.689   3.3542  141.169   3.2406  120.239   1.3948  118.769   1.3643 1.469513 1.951060 
1 1 1   22   11   15 o  112.062   0.9842  125.743   2.1913  126.221   2.9380  125.145   3.2894  112.307   1.3080  111.816   1.4709 0.4906921 1.968387 
1 1 1   22   11   16 o   61.337   1.0448   37.659   1.2817   37.508   1.8131   37.810   1.8120   61.214   1.4810   61.460   1.4741 -0.2459335 2.089554 
1 1 1   22   11   17 o   72.678   0.9359   52.789   1.3578   51.697   1.8569   54.043   1.9907   71.874   1.2918   73.483   1.3545 -1.609482 1.871722 
1 1 1   22   11   18 o  120.369   0.9178  144.947   2.2090  142.642   3.0822  147.382   3.1675  119.386   1.2909  121.352   1.3051 -1.966553 1.835632 
1 1 1   22   11   19 o   74.904   0.9380   56.145   1.4050   55.033   1.9733   57.289   2.0011   74.151   1.3306   75.656   1.3225 -1.504982 1.875989 
1 1 1   22   11   20 o   10.354   2.9678   0.2951   0.9931  -0.4411   1.4140   1.0117   1.3951   9.0305   3.9889   11.678   4.3954 -2.647887 5.935530 
1 1 1   22   11   21 o   95.603   0.8899   91.422   1.7004   89.944   2.3541   93.033   2.4588   94.797   1.2416   96.409   1.2752 -1.611763 1.779823 
1 1 1   22   11   22 o   33.641   1.3990   11.307   0.9397   10.588   1.2876   12.126   1.3746   32.501   1.9808   34.781   1.9761 -2.279327 2.797968 
1 1 1   22   11   23 o   43.459   1.1270   18.881   0.9784   18.216   1.3435   19.632   1.4277   42.647   1.5751   44.271   1.6124 -1.624962 2.254082 
1 1 1   22   11   24 o   73.923   0.9275   54.641   1.3470   54.344   1.7459   55.077   2.1173   73.684   1.1847   74.163   1.4274 -0.4793854 1.855015 
1 1 1   22   11   25 o   87.856   0.8355   77.240   1.4677   76.263   2.0462   78.274   2.1063   87.285   1.1722   88.427   1.1910 -1.142044 1.671035 
1 1 1   22   11   26 o   25.879   1.6137   6.7216   0.8350   6.6008   1.1640   6.8497   1.1984   25.640   2.2699   26.118   2.2942 -0.4779491 3.227306 
1 1 1   22   11   27 f   80.231   0.8241   64.495   1.3203   65.455   1.8254   63.441   1.9121   80.860   1.1288   79.601   1.2010 1.259186 1.648199 
1 1 1   22   11   28 o   82.809   0.7832   68.503   1.2941   66.629   1.7609   70.705   1.9084   81.582   1.0792   84.036   1.1354 -2.453636 1.566490 
1 1 1   22   11   29 o   70.731   0.7976   50.094   1.1282   49.963   1.6012   50.224   1.5900   70.638   1.1334   70.824   1.1225 -0.1855545 1.595138 
1 1 1   22   11   30 o   38.591   1.0002   14.939   0.7686   15.070   1.0419   14.782   1.1384   38.782   1.3433   38.400   1.4822 0.3811874 2.000364 
1 1 1   22   11   31 o   80.549   0.7562   64.839   1.2133   63.608   1.6361   66.343   1.8085   79.705   1.0263   81.392   1.1110 -1.686829 1.512499 
1 1 1   22   11   32 o   80.077   0.7094   64.206   1.1360   63.478   1.6036   64.938   1.6096   79.621   1.0070   80.532   0.9993 -0.9110794 1.418716 
1 1 1   22   11   33 o   50.447   0.7458   25.524   0.7509   26.091   1.0361   24.897   1.0900   51.041   1.0149   49.853   1.0932 1.187477 1.491677 
1 1 1   22   11   34 f   25.659   1.1302   6.6346   0.5765   6.8517   0.7818   6.3758   0.8536   26.128   1.4961   25.191   1.6943 0.9366035 2.260333 
1 1 1   22   11   35 o   8.5755   2.2530   0.4605   0.5273   0.1004   0.6853   0.9830   0.8255   7.0085   2.9277   10.143   3.4254 -3.134059 4.506065 
1 1 1   22   11   36 o   54.765   0.6321   30.067   0.6915   30.687   0.9608   29.400   0.9960   55.354   0.8678   54.176   0.9192 1.177990 1.264162 
1 1 1   22   11   37 o   43.323   0.6714   18.826   0.5812   19.346   0.8117   18.279   0.8326   43.940   0.9236   42.707   0.9748 1.233273 1.342854 
1 1 1   22   11   38 o   41.693   0.6492   17.426   0.5405   17.482   0.7441   17.364   0.7864   41.767   0.8908   41.619   0.9448 0.1474800 1.298470 
1 1 1   22   11   39 o   40.121   0.6177   16.141   0.4948   16.270   0.6816   15.997   0.7194   40.293   0.8459   39.948   0.9004 0.3447380 1.235366 
1 1 1   22   11   40 o   7.5772   2.0062   0.4516   0.4100   0.4720   0.5645   0.4288   0.5964   7.5963   2.8083   7.5581   2.8657 0.3820181E-01 4.012310 
1 1 1   22   11   41 o   29.126   0.7240   8.5333   0.4211   8.8804   0.5875   8.1667   0.6038   29.741   0.9877   28.512   1.0588 1.228685 1.447948 
1 1 1   22   11   42 o   30.625   0.6316   9.4057   0.3858   9.2887   0.5248   9.5432   0.5691   30.422   0.8625   30.828   0.9230 -0.4058151 1.263288 
1 1 1   22   11   43 o   12.210   1.4355   1.4953   0.3362   1.1536   0.4358   1.9977   0.5284   10.422   2.1632   13.997   1.8877 -3.574787 2.871039 
1 1 1   22   11   44 o   27.254   0.6133   7.4822   0.3318   7.6180   0.4453   7.3127   0.4975   27.541   0.8085   26.966   0.9225 0.5750942 1.226638 
1 1 1   22   11   45 o   21.945   0.6706   4.8559   0.2930   4.9191   0.3972   4.7805   0.4339   22.110   0.8982   21.781   0.9961 0.3292809 1.341237 
1 1 1   22   11   46 o   19.736   0.7639   3.9293   0.3010   4.2792   0.4341   3.6055   0.4176   20.585   1.0545   18.886   1.1056 1.699100 1.527841 
1 1 1   22   11   47 o   28.762   0.5826   8.3512   0.3321   8.4841   0.4428   8.1804   0.5020   29.039   0.7624   28.485   0.8812 0.5535431 1.165259 
1 1 1   22   11   48 o   26.711   0.5188   7.1998   0.2765   7.5315   0.3845   6.8444   0.3980   27.357   0.7027   26.064   0.7634 1.292614 1.037627 
1 1 1   22   11   49 o   10.469   0.9946   1.1253   0.2077   1.0954   0.2826   1.1604   0.3064   10.326   1.3683   10.612   1.4437 -0.2862549 1.989134 
1 1 1   22   11   50 o   24.841   0.4747   6.2323   0.2326   6.1334   0.3584   6.3042   0.3057   24.654   0.7269   25.028   0.6107 -0.3742905 0.9493981 
1 1 1   22   11   51 o   4.6430   1.3307   0.0961   0.1967   0.2304   0.2888  -0.0201   0.2687   5.2360   1.9915   4.0500   1.7656 1.185991 2.661456 
1 1 1   22   11   52 o   21.415   0.4261   4.6333   0.1808   4.5797   0.2741   4.6746   0.2406   21.292   0.6437   21.538   0.5585 -0.2464352 0.8522403 
1 1 1   22   11   53 o   3.8517   1.1795  -0.0008   0.1693  -0.0659   0.2420   0.0616   0.2369   3.6245   1.6214   4.0789   1.7134 -0.4544139 2.358971 
1 1 1   22   11   54 o   9.1925   0.7638   0.8623   0.1389   1.0460   0.2149   0.7305   0.1820   10.018   1.0726   8.3671   1.0878 1.650894 1.527696 
1 1 1   22   11   55 o   8.4626   1.0241   0.7923   0.1692   0.8006   0.2327   0.7829   0.2464   8.6027   1.3527   8.3225   1.5381 0.2802296 2.048278 
1 1 1   22   11   56 f   3.6240   1.1114   0.0135   0.1514   0.0873   0.2117  -0.0636   0.2164   3.9116   1.6302   3.3365   1.5110 0.5750644 2.222807 
1 1 1   22   11   57 o   6.6921   1.1055   0.5208   0.1465   0.3915   0.1959   0.6852   0.2208   5.7020   1.6333   7.6821   1.4901 -1.980060 2.210919 
1 1 1   22   11   58 o   6.3122   1.0271   0.4748   0.1274   0.5323   0.1779   0.4144   0.1824   6.7747   1.3612   5.8496   1.5385 0.9251447 2.054194 
1 1 1   22   11   59 o   7.9348   0.7200   0.6847   0.1128   0.5517   0.1539   0.8391   0.1658   7.0565   1.0903   8.8130   0.9406 -1.756531 1.439972 
1 1 1   22   11   60 o   3.3497   0.9551   0.0981   0.1003   0.0496   0.1410   0.1479   0.1428   3.0461   1.3023   3.6533   1.3974 -0.6071949 1.910198 
1 1 1   22   11   61 o   3.7087   0.9272   0.1561   0.0897   0.0839   0.1240   0.2350   0.1298   3.1161   1.2668   4.3013   1.3543 -1.185198 1.854409 
1 1 1   22   11   62 o   5.6945   0.7004   0.3621   0.0760   0.2459   0.1014   0.5110   0.1148   4.5341   1.1227   6.8549   0.8375 -2.320844 1.400710 
1 1 1   22   11   63 o   5.9009   0.5820   0.3694   0.0677   0.3306   0.0873   0.4281   0.1074   5.5397   0.7875   6.2621   0.8573 -0.7223463 1.164090 
1 1 1   22   11   64 f   6.7958   0.3997   0.4796   0.0543   0.5060   0.0782   0.4551   0.0754   6.9780   0.5606   6.6136   0.5699 0.3644090 0.7993622 
1 1 1   22   11   65 o   3.3411   0.7571   0.1287   0.0586   0.0960   0.0848   0.1586   0.0811   3.0082   1.0908   3.6740   1.0502 -0.6657515 1.514222 
1 1 1   22   11   66 o   3.1631   0.7289   0.1138   0.0530   0.1064   0.0780   0.1201   0.0722   3.0900   1.0527   3.2362   1.0084 -0.1462111 1.457737 
1 1 1   22   11   67 o   2.4750   0.6813   0.0398   0.0531  -0.0246   0.0790   0.0930   0.0718   2.0257   0.9153   2.9243   1.0093 -0.8986161 1.362546 
1 1 1   22   11   68 o   2.8131   0.6707   0.0831   0.0447   0.1073   0.0684   0.0651   0.0590   3.0815   0.9843   2.5446   0.9112 0.5368671 1.341347 
1 1 1   22   11   69 o   1.9412   0.5884   0.0062   0.0409   0.0070   0.0566   0.0054   0.0591   1.9297   0.8250   1.9527   0.8392 -0.2303100E-01 1.176812 
1 1 1   22   12    0 o   57.827   1.1459   33.534   1.8709   33.534   1.8709   33.534   1.8709   57.827   1.6205   57.827   1.6205 0.000000 0.000000 
1 1 1   22   12    1 o  165.863   1.0876  275.563   3.5924  277.817   4.8722  272.878   5.3179  166.614   1.4621  165.113   1.6104 1.501328 2.175121 
1 1 1   22   12    2 o   35.680   1.6763   12.765   1.1925   14.097   1.7031   11.483   1.6702   37.511   2.2702   33.850   2.4671 3.661739 3.352675 
1 1 1   22   12    3 o   28.365   2.1118   7.9602   1.1897   6.9594   1.5810   9.2667   1.8063   26.337   3.0014   30.392   2.9717 -4.054787 4.223671 
1 1 1   22   12    4 o  102.857   1.0256  105.945   2.0927  106.405   2.7909  105.355   3.1630  103.118   1.3533  102.597   1.5414 0.5201492 2.051191 
1 1 1   22   12    5 o  113.679   0.9215  129.277   2.0946  127.540   2.9277  131.098   2.9980  112.898   1.2966  114.461   1.3096 -1.563065 1.842922 
1 1 1   22   12    6 o  138.707   0.9550  192.527   2.6494  193.658   3.7590  191.410   3.7347  139.112   1.3511  138.303   1.3502 0.8094940 1.910072 
1 1 1   22   12    7 o   57.256   1.1278   32.814   1.2904   34.608   1.8383   31.071   1.8118   58.800   1.5631   55.713   1.6260 3.087376 2.255535 
1 1 1   22   12    8 o   91.399   0.9529   83.446   1.7352   85.272   2.5817   81.942   2.3436   92.306   1.3984   90.491   1.2949 1.815277 1.905879 
1 1 1   22   12    9 o   79.538   0.9413   63.307   1.4969   63.208   2.0879   63.412   2.1471   79.475   1.3136   79.601   1.3487 -0.1265869 1.882652 
1 1 1   22   12   10 o   71.027   0.9703   50.460   1.3780   49.151   1.9225   51.843   1.9761   70.080   1.3717   71.973   1.3728 -1.893646 1.940627 
1 1 1   22   12   11 o  137.699   0.9548  189.785   2.6280  188.997   3.7769  190.524   3.6589  137.420   1.3742  137.978   1.3259 -0.5577698 1.909577 
1 1 1   22   12   12 o  111.256   0.8954  123.810   1.9888  122.950   2.7271  124.787   2.9066  110.845   1.2301  111.666   1.3015 -0.8206177 1.790817 
1 1 1   22   12   13 o  102.181   0.8588  104.430   1.7544  102.736   2.4420  106.236   2.5221  101.326   1.2050  103.036   1.2239 -1.710503 1.717576 
1 1 1   22   12   14 o   87.048   0.8705   75.828   1.5154   76.813   2.1461   74.849   2.1401   87.613   1.2247   86.484   1.2373 1.128242 1.740917 
1 1 1   22   12   15 o   43.134   1.2824   18.885   1.0873   20.311   1.4460   17.031   1.6494   45.039   1.6053   41.229   2.0003 3.810467 2.564777 
1 1 1   22   12   16 o   11.106   2.9705   0.8315   0.9219   0.3961   1.2863   1.2914   1.3219   10.039   4.0801   12.173   4.3185 -2.134684 5.941056 
1 1 1   22   12   17 o   66.968   0.9383   44.889   1.2566   45.004   1.7899   44.776   1.7647   67.053   1.3347   66.884   1.3192 0.1692734 1.876621 
1 1 1   22   12   18 o  101.491   0.9095  103.105   1.8460  103.687   2.6045  102.517   2.6169  101.779   1.2795  101.202   1.2929 0.5768280 1.818990 
1 1 1   22   12   19 o   53.627   1.1046   28.801   1.1847   28.339   1.6729   29.266   1.6779   53.195   1.5724   54.059   1.5519 -0.8636856 2.209245 
1 1 1   22   12   20 o   46.463   1.1770   21.727   1.0859   22.604   1.4690   20.669   1.6124   47.508   1.5460   45.419   1.7751 2.089451 2.353960 
1 1 1   22   12   21 o   49.029   1.2468   24.084   1.2212   24.171   1.7723   24.006   1.6849   49.111   1.8044   48.948   1.7212 0.1630859 2.493658 
1 1 1   22   12   22 o  147.061   1.0720  216.621   3.1529  216.115   4.4688  217.123   4.4489  146.889   1.5212  147.233   1.5108 -0.3437500 2.143960 
1 1 1   22   12   23 f   48.664   1.1720   23.736   1.1404   23.258   1.6169   24.209   1.6088   48.175   1.6781   49.154   1.6365 -0.9785042 2.343973 
1 1 1   22   12   24 o   21.928   1.9893   4.7898   0.8678   4.3512   1.1575   5.3526   1.3113   20.795   2.7831   23.061   2.8431 -2.266014 3.978559 
1 1 1   22   12   25 o   63.015   0.8751   39.583   1.0979   38.001   1.4729   41.562   1.6470   61.607   1.1954   64.423   1.2782 -2.816105 1.750100 
1 1 1   22   12   26 o   76.393   0.8768   58.416   1.3366   58.048   1.8267   58.839   1.9607   76.138   1.1996   76.647   1.2791 -0.5097122 1.753602 
1 1 1   22   12   27 o   45.456   0.9514   20.622   0.8608   19.942   1.1546   21.473   1.2917   44.619   1.2939   46.293   1.3951 -1.674503 1.902752 
1 1 1   22   12   28 o   24.136   1.4764   5.9072   0.7061   6.4939   0.9701   5.2462   1.0298   25.432   1.9072   22.841   2.2543 2.591459 2.952858 
1 1 1   22   12   29 o   8.5583   2.4546   0.2690   0.6611   0.0162   0.9063   0.5563   0.9664   7.8089   3.3192   9.3077   3.6171 -1.498726 4.909217 
1 1 1   22   12   30 o   46.473   0.8162   21.459   0.7550   19.905   1.0092   23.435   1.1377   44.578   1.1319   48.367   1.1761 -3.788170 1.632343 
1 1 1   22   12   31 o   24.047   1.2975   5.7543   0.6208   5.0659   0.8346   6.6066   0.9287   22.452   1.8587   25.643   1.8108 -3.191183 2.594934 
1 1 1   22   12   32 o   53.322   0.7309   28.443   0.7787   27.671   1.0728   29.303   1.1320   52.559   1.0206   54.084   1.0465 -1.525002 1.461770 
1 1 1   22   12   33 o   69.174   0.6260   47.910   0.8655   47.775   1.2021   48.055   1.2472   69.074   0.8701   69.273   0.9002 -0.1986008 1.251980 
1 1 1   22   12   34 f   23.443   1.1217   5.4782   0.5236   4.8423   0.7078   6.2464   0.7780   21.951   1.6122   24.935   1.5600 -2.984262 2.243435 
1 1 1   22   12   35 o   22.460   1.1799   5.1127   0.5225   5.3246   0.6921   4.8319   0.7967   23.018   1.5035   21.902   1.8188 1.115847 2.359759 
1 1 1   22   12   36 o   52.171   0.6008   27.276   0.6255   27.377   0.8572   27.161   0.9147   52.277   0.8199   52.064   0.8784 0.2131119 1.201603 
1 1 1   22   12   37 o   44.150   0.6119   19.513   0.5392   19.229   0.7368   19.841   0.7912   43.806   0.8410   44.493   0.8891 -0.6862755 1.223809 
1 1 1   22   12   38 o   19.365   1.0828   3.7549   0.4181   3.4637   0.5658   4.1051   0.6206   18.544   1.5257   20.187   1.5370 -1.642939 2.165668 
1 1 1   22   12   39 o   13.683   1.4550   1.8894   0.3969   1.7387   0.5370   2.0711   0.5894   13.086   2.0517   14.281   2.0637 -1.194754 2.910033 
1 1 1   22   12   40 o   31.364   0.7781   9.8997   0.4754   9.8477   0.7632   9.9326   0.6077   31.277   1.2200   31.450   0.9662 -0.1734581 1.556270 
1 1 1   22   12   41 o   32.013   0.6127   10.280   0.3910   10.196   0.5302   10.380   0.5787   31.874   0.8317   32.152   0.9000 -0.2774239 1.225492 
1 1 1   22   12   42 o   14.162   1.1329   2.0246   0.3191   1.9341   0.4256   2.1409   0.4823   13.811   1.5407   14.514   1.6614 -0.7035265 2.265883 
1 1 1   22   12   43 o   8.6158   1.7450   0.8271   0.3210   0.9852   0.3966   0.5269   0.5465   9.5947   2.1233   7.6368   2.7698 1.957864 3.490051 
1 1 1   22   12   44 o   5.9947   1.6388   0.2585   0.2795   0.3171   0.3683   0.1790   0.4290   6.1317   2.2682   5.8577   2.3659 0.2740688 3.277512 
1 1 1   22   12   45 o   20.289   0.6456   4.1467   0.2599   4.1354   0.3465   4.1612   0.3931   20.267   0.8548   20.311   0.9677 -0.4406929E-01 1.291205 
1 1 1   22   12   46 o   13.791   0.8596   1.9298   0.2355   1.9048   0.3146   1.9617   0.3552   13.702   1.1482   13.880   1.2796 -0.1787872 1.719205 
1 1 1   22   12   47 o   23.843   0.5317   5.7280   0.2535   5.7477   0.3565   5.7078   0.3607   23.886   0.7463   23.800   0.7577 0.8572960E-01 1.063477 
1 1 1   22   12   48 o   14.936   0.7865   2.2733   0.2349   2.2133   0.3333   2.3325   0.3310   14.736   1.1310   15.137   1.0933 -0.4010992 1.573038 
1 1 1   22   12   49 o   21.836   0.5232   4.7869   0.2272   4.5674   0.3032   5.0683   0.3433   21.275   0.7125   22.396   0.7664 -1.120701 1.046464 
1 1 1   22   12   50 o   6.5546   1.3370   0.4741   0.1848   0.4577   0.2702   0.4886   0.2533   6.4574   1.9381   6.6517   1.8422 -0.1942921 2.673953 
1 1 1   22   12   51 o   7.7223   1.1554   0.6391   0.1767   0.8432   0.2639   0.4733   0.2378   8.9366   1.4766   6.5081   1.7773 2.428518 2.310712 
1 1 1   22   12   52 o   14.142   0.5999   2.0489   0.1692   1.9936   0.2468   2.0978   0.2324   13.948   0.8847   14.336   0.8104 -0.3876219 1.199742 
1 1 1   22   12   53 f   9.1079   0.9142   0.8838   0.1659   0.9218   0.2285   0.8416   0.2412   9.3434   1.2227   8.8724   1.3595 0.4709883 1.828424 
1 1 1   22   12   54 o   9.6335   0.7243   0.9714   0.1395   0.9467   0.1937   0.9980   0.2011   9.5089   1.0185   9.7581   1.0302 -0.2492123 1.448655 
1 1 1   22   12   55 o   3.3257   1.0027   0.0298   0.1180   0.0604   0.1634  -0.0036   0.1706   3.4532   1.4352   3.1982   1.4006 0.2550232 2.005325 
1 1 1   22   12   56 o   12.768   0.5394   1.6915   0.1373   1.7315   0.1886   1.6464   0.2004   12.949   0.7281   12.587   0.7961 0.3613682 1.078853 
1 1 1   22   12   57 o   5.3985   1.0495   0.3495   0.1169   0.3339   0.1643   0.3656   0.1664   5.2732   1.4913   5.5238   1.4770 -0.2505856 2.098948 
1 1 1   22   12   58 o   5.0103   0.9689   0.3049   0.1016   0.3687   0.1434   0.2407   0.1439   5.5628   1.3095   4.4579   1.4285 1.104816 1.937877 
1 1 1   22   12   59 o   3.5170   0.9753   0.1251   0.1008   0.0896   0.1411   0.1621   0.1441   3.2745   1.3444   3.7594   1.4133 -0.4848561 1.950528 
1 1 1   22   12   60 o   2.6617   0.8413  -0.0079   0.0919  -0.0325   0.1280   0.0183   0.1321   2.5257   1.1495   2.7976   1.2286 -0.2719352 1.682504 
1 1 1   22   12   61 o   5.1697   0.7903   0.3122   0.0793   0.2498   0.1062   0.3909   0.1193   4.5460   1.1635   5.7934   1.0698 -1.247319 1.580587 
1 1 1   22   12   62 o   3.9065   0.8564   0.1857   0.0748   0.2164   0.1044   0.1534   0.1072   4.2149   1.1877   3.5981   1.2341 0.6168211 1.712732 
1 1 1   22   12   63 o   2.7921   0.8104   0.0518   0.0727   0.0217   0.0977   0.0889   0.1087   2.5181   1.0807   3.0661   1.2079 -0.5479250 1.620770 
1 1 1   22   12   64 o   3.3913   0.7925   0.1175   0.0659   0.0524   0.0861   0.2093   0.1023   2.6309   1.0612   4.1517   1.1773 -1.520736 1.585004 
1 1 1   22   12   65 o   2.1194   0.6714  -0.0339   0.0609  -0.0900   0.0848   0.0258   0.0874   1.7942   0.8560   2.4446   1.0346 -0.6503893 1.342823 
1 1 1   22   12   66 o   3.0246   0.7006   0.1009   0.0505   0.0667   0.0725   0.1331   0.0703   2.6530   1.0010   3.3963   0.9803 -0.7432771 1.401103 
1 1 1   22   12   67 o   4.1182   0.5299   0.1855   0.0423   0.1573   0.0605   0.2126   0.0593   3.7459   0.8291   4.4906   0.6601 -0.7447529 1.059824 
1 1 1   22   12   68 o   2.5624   0.6210   0.0689   0.0384   0.0692   0.0552   0.0685   0.0534   2.5714   0.8852   2.5534   0.8713 0.1800895E-01 1.242054 
1 1 1   22   13    0 o   33.262   1.6082   11.230   1.4986   11.230   1.4986   11.230   1.4986   33.262   2.2743   33.262   2.2743 0.000000 0.000000 
1 1 1   22   13    1 f   38.894   1.4473   15.158   1.1247   16.020   1.5985   14.313   1.5827   39.990   1.9986   37.797   2.0937 2.193184 2.894518 
1 1 1   22   13    2 o  105.774   0.9383  112.163   1.9793  114.947   2.7191  109.025   2.8866  107.176   1.2685  104.372   1.3829 2.803978 1.876554 
1 1 1   22   13    3 o  117.303   0.9112  137.701   2.1368  137.718   2.9780  137.682   3.0677  117.312   1.2692  117.294   1.3077 0.1803589E-01 1.822379 
1 1 1   22   13    4 o   60.765   1.0420   36.963   1.2657   38.437   1.7968   35.511   1.7832   61.969   1.4498   59.562   1.4970 2.406708 2.083917 
1 1 1   22   13    5 f   82.471   0.9137   68.058   1.5068   67.582   2.1123   68.552   2.1502   82.178   1.2852   82.765   1.2990 -0.5870895 1.827305 
1 1 1   22   13    6 o   62.524   1.0103   39.143   1.2629   39.856   1.7726   38.408   1.7996   63.103   1.4045   61.945   1.4526 1.158596 2.020577 
1 1 1   22   13    7 o   82.951   0.9286   68.873   1.5361   68.729   2.2583   68.998   2.0956   82.868   1.3626   83.035   1.2618 -0.1672134 1.857128 
1 1 1   22   13    8 o   54.900   1.0681   30.168   1.1727   29.855   1.6469   30.491   1.6703   54.611   1.5079   55.189   1.5133 -0.5787697 2.136248 
1 1 1   22   13    9 o  105.602   0.8820  111.596   1.8626  109.171   2.6251  114.054   2.6432  104.446   1.2567  106.758   1.2380 -2.311600 1.764022 
1 1 1   22   13   10 o   24.809   2.0152   6.1900   0.9979   6.4017   1.3841   5.9608   1.4401   25.256   2.7401   24.363   2.9555 0.8925858 4.030325 
1 1 1   22   13   11 o  101.941   0.8883  103.976   1.8037  103.709   2.4422  104.297   2.6755  101.801   1.1995  102.082   1.3105 -0.2809067 1.776533 
1 1 1   22   13   12 o   38.561   1.3040   14.907   1.0050   15.402   1.4123   14.398   1.4303   39.212   1.8008   37.910   1.8865 1.302204 2.608027 
1 1 1   22   13   13 o   40.788   1.2275   16.626   0.9996   15.321   1.3809   18.063   1.4488   39.109   1.7655   42.467   1.7058 -3.358780 2.454935 
1 1 1   22   13   14 o   59.349   1.0204   35.236   1.2106   36.189   1.7445   34.351   1.6813   60.122   1.4508   58.576   1.4352 1.545982 2.040751 
1 1 1   22   13   15 o   10.858   3.0989   0.4986   1.0533   0.9480   1.3662  -0.1599   1.6538   11.454   4.3388   10.262   4.4259 1.191324 6.197898 
1 1 1   22   13   16 o   28.258   1.7715   8.0193   1.0008   8.2186   1.4076   7.8157   1.4231   28.615   2.4596   27.901   2.5503 0.7139759 3.543054 
1 1 1   22   13   17 o   80.381   0.9227   64.683   1.4831   64.624   2.1171   64.740   2.0783   80.345   1.3175   80.418   1.2922 -0.7371521E-01 1.845401 
1 1 1   22   13   18 o   32.798   1.5093   10.786   0.9844   9.2971   1.3665   12.393   1.4192   30.440   2.2446   35.155   2.0184 -4.715202 3.018683 
1 1 1   22   13   19 o   64.617   0.9590   41.830   1.2373   42.233   1.7058   41.383   1.7973   64.948   1.3132   64.285   1.3979 0.6622009 1.917967 
1 1 1   22   13   20 o   52.160   1.0994   27.225   1.1460   26.551   1.5819   27.970   1.6624   51.482   1.5363   52.838   1.5731 -1.355995 2.198889 
1 1 1   22   13   21 o   87.256   0.9242   76.260   1.6085   76.541   2.1980   75.936   2.3603   87.433   1.2570   87.078   1.3552 0.3547211 1.848410 
1 1 1   22   13   22 o   79.408   0.8835   63.064   1.4017   61.594   1.9301   64.705   2.0389   78.432   1.2304   80.385   1.2682 -1.952797 1.766995 
1 1 1   22   13   23 o   50.837   1.1053   25.252   1.0994   23.003   1.3927   28.971   1.7909   47.916   1.4533   53.758   1.6658 -5.841812 2.210598 
1 1 1   22   13   24 o   85.389   0.8203   73.007   1.4009   72.613   1.9738   73.407   1.9885   85.157   1.1589   85.621   1.1612 -0.4639740 1.640601 
1 1 1   22   13   25 o  104.841   0.8224  110.042   1.7243  112.632   2.4607  107.543   2.4168  106.053   1.1601  103.629   1.1661 2.424652 1.644895 
1 1 1   22   13   26 o   37.513   1.1598   14.125   0.8692   13.371   1.2297   14.879   1.2288   36.508   1.6842   38.518   1.5951 -2.010113 2.319653 
1 1 1   22   13   27 o   12.237   2.4914   1.5433   0.6456   1.3138   0.8930   1.7945   0.9343   11.399   3.5447   13.075   3.5019 -1.675511 4.982736 
1 1 1   22   13   28 o   16.400   2.0136   2.7693   0.6282   1.8012   0.8528   3.9182   0.9290   13.076   3.2668   19.724   2.3550 -6.648139 4.027149 
1 1 1   22   13   29 o   13.442   2.2502   1.9166   0.5964   2.0910   0.8192   1.7199   0.8700   14.105   2.9944   12.779   3.3595 1.325996 4.500312 
1 1 1   22   13   30 o   16.615   1.7375   2.7970   0.5740   2.8907   0.7793   2.6858   0.8487   16.930   2.3015   16.300   2.6035 0.6303024 3.474910 
1 1 1   22   13   31 o   26.809   1.0708   7.1742   0.5720   6.7646   0.7692   7.6806   0.8554   25.960   1.4816   27.657   1.5464 -1.697338 2.141591 
1 1 1   22   13   32 o   30.764   0.9401   9.5121   0.5754   9.6682   0.7787   9.3244   0.8540   31.048   1.2540   30.480   1.4009 0.5681419 1.880216 
1 1 1   22   13   33 o   32.344   0.8509   10.477   0.5482   10.311   0.7405   10.678   0.8156   32.065   1.1546   32.623   1.2501 -0.5584793 1.701731 
1 1 1   22   13   34 o   14.053   1.7320   2.0343   0.4745   2.0267   0.6434   2.0434   0.7025   14.146   2.2743   13.960   2.6128 0.1857815 3.464010 
1 1 1   22   13   35 o   11.143   2.0232   1.3251   0.4536   1.4250   0.6141   1.2051   0.6731   11.594   2.6966   10.692   3.0168 0.9020977 4.046329 
1 1 1   22   13   36 o   32.917   0.7523   10.809   0.4874   10.530   0.6315   11.220   0.7664   32.403   0.9745   33.430   1.1463 -1.027008 1.504559 
1 1 1   22   13   37 o   25.214   0.8391   6.4342   0.4198   6.8972   0.5731   5.8979   0.6168   26.209   1.0932   24.219   1.2733 1.990211 1.678242 
1 1 1   22   13   38 o   21.150   0.9284   4.4485   0.3894   4.0941   0.5118   4.9356   0.6000   20.167   1.2690   22.132   1.3555 -1.965549 1.856815 
1 1 1   22   13   39 o   20.434   1.1045   4.3095   0.4330   3.8997   0.7019   4.5612   0.5501   19.596   1.7910   21.271   1.2930 -1.674965 2.208961 
1 1 1   22   13   40 o   31.337   0.6050   9.8933   0.3778   10.418   0.5218   9.3155   0.5476   32.220   0.8098   30.455   0.8990 1.765234 1.209994 
1 1 1   22   13   41 o   41.667   0.4987   17.420   0.4154   17.561   0.5804   17.273   0.5948   41.841   0.6936   41.493   0.7168 0.3483505 0.9974651 
1 1 1   22   13   42 o   11.003   1.4962   1.3469   0.3048   1.5273   0.3830   1.0352   0.5035   12.246   1.5638   9.7590   2.5512 2.487391 2.992312 
1 1 1   22   13   43 f   18.717   0.7350   3.5357   0.2711   3.5375   0.3547   3.5333   0.4205   18.737   0.9466   18.697   1.1246 0.4026031E-01 1.469933 
1 1 1   22   13   44 o   26.094   0.5485   6.8560   0.2809   6.8862   0.3643   6.8118   0.4411   26.179   0.6958   26.008   0.8481 0.1716270 1.096966 
1 1 1   22   13   45 o   17.105   0.6869   2.9330   0.2331   2.7701   0.3072   3.1539   0.3577   16.559   0.9277   17.651   1.0133 -1.092791 1.373831 
1 1 1   22   13   46 o   8.6210   1.2544   0.8077   0.2113   0.9481   0.2866   0.6406   0.3127   9.5901   1.4941   7.6519   2.0155 1.938213 2.508871 
1 1 1   22   13   47 o   19.760   0.5312   3.9263   0.2093   3.7849   0.2832   4.0965   0.3107   19.374   0.7308   20.146   0.7712 -0.7720604 1.062454 
1 1 1   22   13   48 o   5.1397   1.3495   0.2146   0.1876   0.1178   0.2525   0.3338   0.2803   4.5174   1.8190   5.7621   1.9940 -1.244712 2.699079 
1 1 1   22   13   49 o   10.785   0.8693   1.2011   0.1873   1.2086   0.2592   1.1928   0.2709   10.829   1.1967   10.741   1.2612 0.8866405E-01 1.738560 
1 1 1   22   13   50 o   9.7158   1.0295   1.0014   0.1992   1.0752   0.2777   0.9233   0.2859   10.115   1.3729   9.3168   1.5344 0.7979183 2.058927 
1 1 1   22   13   51 o   5.8867   1.3879   0.3844   0.1914   0.4089   0.2791   0.3626   0.2629   6.0325   1.9918   5.7409   1.9332 0.2915955 2.775721 
1 1 1   22   13   52 o   6.2478   1.1751   0.4474   0.1528   0.5690   0.2164   0.3264   0.2159   7.0965   1.5669   5.3992   1.7515 1.697234 2.350120 
1 1 1   22   13   53 o   3.6711   1.1091   0.0336   0.1446  -0.0099   0.1989   0.0822   0.2105   3.4276   1.5065   3.9145   1.6282 -0.4869454 2.218234 
1 1 1   22   13   54 o   12.531   0.4898   1.6085   0.1216   1.6310   0.1857   1.5917   0.1608   12.586   0.7378   12.476   0.6445 0.1097717 0.9796545 
1 1 1   22   13   55 o   6.5793   0.8501   0.4799   0.1083   0.4933   0.1450   0.4630   0.1629   6.7856   1.0686   6.3730   1.3223 0.4126377 1.700102 
1 1 1   22   13   56 f   13.105   0.3625   1.7964   0.0664   1.6850   0.1721   1.8159   0.0719   12.770   0.6738   13.440   0.2676 -0.6703978 0.7249998 
1 1 1   22   13   57 o   2.9916   0.9137   0.0124   0.1026  -0.0542   0.1424   0.0842   0.1478   2.6330   1.2025   3.3502   1.3759 -0.7172444 1.827325 
1 1 1   22   13   58 o   3.3009   0.9292   0.1013   0.0926   0.0741   0.1294   0.1299   0.1326   3.1099   1.2838   3.4919   1.3436 -0.3819649 1.858305 
1 1 1   22   13   59 o   3.6618   0.9352   0.1587   0.0880   0.1669   0.1231   0.1500   0.1260   3.7264   1.3180   3.5972   1.3272 0.1291916 1.870479 
1 1 1   22   13   60 o   2.9679   0.8398   0.0742   0.0768   0.0403   0.1105   0.1059   0.1069   2.7463   1.1626   3.1894   1.2122 -0.4430780 1.679646 
1 1 1   22   13   61 o   2.4750   0.7813  -0.0172   0.0805   0.0303   0.1106  -0.0706   0.1174   2.6864   1.1512   2.2636   1.0565 0.4227581 1.562563 
1 1 1   22   13   62 o   4.8311   0.7384   0.2589   0.0710   0.1774   0.0925   0.3759   0.1107   3.8513   1.1285   5.8110   0.9527 -1.959711 1.476855 
1 1 1   22   13   63 o   3.3470   0.8093   0.1284   0.0651   0.1236   0.0894   0.1338   0.0949   3.2928   1.1274   3.4013   1.1615 -0.1085474 1.618627 
1 1 1   22   13   64 o   3.2047   0.7291   0.0983   0.0607   0.0100   0.0827   0.2012   0.0893   2.2864   0.9880   4.1230   1.0726 -1.836625 1.458280 
1 1 1   22   13   65 o   4.4155   0.5826   0.2131   0.0492   0.1904   0.0645   0.2448   0.0760   4.1412   0.8074   4.6898   0.8402 -0.5485315 1.165220 
1 1 1   22   13   66 o   1.9505   0.6115  -0.0109   0.0475  -0.0028   0.0680  -0.0187   0.0663   2.0166   0.8835   1.8845   0.8457 0.1320904 1.223036 
1 1 1   22   13   67 o   1.9852   0.6005   0.0044   0.0435  -0.0244   0.0647   0.0280   0.0587   1.8247   0.8262   2.1457   0.8716 -0.3210548 1.200944 
1 1 1   22   14    0 o   11.389   3.7943   1.9187   1.3673   1.9187   1.3673   1.9187   1.3673   11.389   5.3659   11.389   5.3659 0.000000 0.000000 
1 1 1   22   14    1 o  131.060   0.9020  171.910   2.3642  171.859   3.3525  171.961   3.3344  131.041   1.2792  131.080   1.2719 -0.3923035E-01 1.803903 
1 1 1   22   14    2 o   55.380   1.1279   30.496   1.2340   29.418   1.6105   32.028   1.9203   54.208   1.4854   56.552   1.6978 -2.343777 2.255887 
1 1 1   22   14    3 o  118.914   0.8716  141.484   2.0725  143.272   2.9632  139.772   2.8997  119.649   1.2383  118.179   1.2268 1.469582 1.743119 
1 1 1   22   14    4 o  139.064   0.9145  193.554   2.5435  192.893   3.5858  194.223   3.6085  138.826   1.2915  139.303   1.2952 -0.4770966 1.829069 
1 1 1   22   14    5 o   55.796   1.0280   31.168   1.1472   31.503   1.6227   30.834   1.6220   56.096   1.4464   55.497   1.4613 0.5993156 2.056078 
1 1 1   22   14    6 o   66.921   0.9329   44.820   1.2482   46.285   1.7759   43.390   1.7548   68.002   1.3058   65.839   1.3327 2.162750 1.865773 
1 1 1   22   14    7 o  151.132   0.9429  228.630   2.8499  228.962   4.0429  228.301   4.0180  151.240   1.3366  151.023   1.3303 0.2174835 1.885739 
1 1 1   22   14    8 o   76.404   1.0417   58.466   1.5882   58.748   2.1770   58.146   2.3221   76.604   1.4209   76.204   1.5236 0.3999557 2.083382 
1 1 1   22   14    9 o   84.516   0.9868   71.518   1.6679   70.688   2.3667   72.336   2.3508   84.028   1.4083   85.003   1.3828 -0.9753113 1.973640 
1 1 1   22   14   10 o   67.065   0.9907   45.091   1.3267   46.482   1.8441   43.599   1.9101   68.141   1.3532   65.989   1.4473 2.152245 1.981374 
1 1 1   22   14   11 o   39.063   1.2972   15.288   1.0097   13.573   1.4066   17.110   1.4501   36.801   1.9112   41.326   1.7545 -4.525501 2.594376 
1 1 1   22   14   12 o   21.106   2.4141   4.5473   0.9935   4.0653   1.3799   5.0661   1.4316   19.774   3.6242   22.437   3.1902 -2.662325 4.828276 
1 1 1   22   14   13 o   53.684   1.0888   28.863   1.1687   29.880   1.6609   27.865   1.6447   54.622   1.5204   52.746   1.5590 1.875187 2.177634 
1 1 1   22   14   14 o   52.536   1.0780   27.568   1.1305   26.491   1.5419   28.819   1.6625   51.431   1.4990   53.641   1.5496 -2.209438 2.155984 
1 1 1   22   14   15 o   66.348   1.0796   43.826   1.3947   42.959   1.7712   45.241   2.2625   65.502   1.3521   67.195   1.6835 -1.693619 2.159246 
1 1 1   22   14   16 o   66.412   0.9829   44.264   1.3011   45.527   1.7841   42.830   1.9017   67.431   1.3229   65.394   1.4540 2.036507 1.965799 
1 1 1   22   14   17 o   68.674   0.9396   47.200   1.2864   46.924   1.7489   47.527   1.8988   68.458   1.2774   68.890   1.3782 -0.4315491 1.879102 
1 1 1   22   14   18 o   40.900   1.2130   16.733   0.9851   16.488   1.3120   17.049   1.4914   40.563   1.6173   41.236   1.8084 -0.6729393 2.426057 
1 1 1   22   14   19 o   12.359   2.7734   1.4582   0.8057   2.1383   1.1407   0.7813   1.1380   14.297   3.8877   10.421   3.9564 3.875865 5.546807 
1 1 1   22   14   20 o   62.490   0.8325   39.100   1.0403   39.231   1.4634   38.967   1.4793   62.596   1.1689   62.384   1.1856 0.2119865 1.664925 
1 1 1   22   14   21 o   84.260   0.7714   71.073   1.2995   70.867   1.8121   71.292   1.8644   84.135   1.0769   84.385   1.1047 -0.2496567 1.542763 
1 1 1   22   14   22 o   19.870   1.8579   3.9695   0.7362   3.5685   1.0199   4.4057   1.0638   18.819   2.7096   20.920   2.5426 -2.100811 3.715778 
1 1 1   22   14   23 o   64.985   0.7923   42.283   1.0297   42.787   1.4665   41.793   1.4462   65.367   1.1217   64.603   1.1193 0.7636108 1.584643 
1 1 1   22   14   24 f   75.175   0.7446   56.585   1.1195   56.794   1.5843   56.378   1.5821   75.313   1.0518   75.037   1.0542 0.2766571 1.489195 
1 1 1   22   14   25 o   18.784   1.8903   3.5822   0.7047   4.0242   0.9868   3.1222   1.0068   19.986   2.4688   17.582   2.8631 2.404224 3.780576 
1 1 1   22   14   26 o   65.749   0.7985   43.346   1.0470   43.898   1.4326   42.714   1.5341   66.203   1.0820   65.295   1.1747 0.9080353 1.597079 
1 1 1   22   14   27 o   51.693   0.8298   26.775   0.8577   27.434   1.2187   26.128   1.2074   52.324   1.1646   51.063   1.1823 1.261719 1.659515 
1 1 1   22   14   28 o   31.939   1.1395   10.236   0.7275   10.490   1.0496   10.001   1.0094   32.319   1.6238   31.558   1.5992 0.7607803 2.279067 
1 1 1   22   14   29 o   35.057   0.9685   12.405   0.6748   11.138   0.9726   13.581   0.9370   33.312   1.4599   36.801   1.2731 -3.488659 1.937030 
1 1 1   22   14   30 o   67.864   0.7004   46.061   0.9486   44.996   1.2936   47.300   1.3953   67.021   0.9651   68.708   1.0154 -1.687943 1.400847 
1 1 1   22   14   31 o   72.688   0.6726   52.928   0.9777   52.241   1.3704   53.640   1.3952   72.208   0.9489   73.168   0.9534 -0.9597244 1.345178 
1 1 1   22   14   32 o   53.773   0.6382   28.988   0.6837   29.146   0.9286   28.801   1.0103   53.938   0.8608   53.608   0.9423 0.3292160 1.276314 
1 1 1   22   14   33 o   34.579   0.7945   11.995   0.5493   12.318   0.7849   11.684   0.7691   35.037   1.1201   34.122   1.1269 0.9145889 1.588905 
1 1 1   22   14   34 o   55.138   0.5732   30.486   0.6315   31.211   0.8814   29.721   0.9054   55.815   0.7895   54.460   0.8313 1.354633 1.146463 
1 1 1   22   14   35 o   30.941   0.7465   9.6683   0.4590   10.483   0.6340   8.7708   0.6654   32.327   0.9807   29.554   1.1257 2.772575 1.492998 
1 1 1   22   14   36 o   25.777   0.8232   6.6854   0.4219   6.7319   0.5680   6.6281   0.6302   25.885   1.0971   25.670   1.2276 0.2153683 1.646355 
1 1 1   22   14   37 o   18.148   1.0603   3.3701   0.3794   3.6775   0.5118   2.9950   0.5653   19.097   1.3400   17.198   1.6435 1.898710 2.120545 
1 1 1   22   14   38 o   32.929   0.6050   10.891   0.3960   10.952   0.5321   10.817   0.5929   33.038   0.8052   32.820   0.9033 0.2180252 1.210085 
1 1 1   22   14   39 o   14.010   1.1933   2.0347   0.3277   2.3224   0.4449   1.6935   0.4845   15.142   1.4690   12.878   1.8810 2.263827 2.386670 
1 1 1   22   14   40 o   10.294   1.4976   1.1226   0.2958   1.0678   0.3922   1.1950   0.4506   10.021   2.0279   10.567   2.2043 -0.5465918 2.995170 
1 1 1   22   14   41 o   18.924   0.7806   3.6408   0.2911   3.7779   0.3848   3.4573   0.4452   19.360   0.9938   18.487   1.2041 0.8736248 1.561269 
1 1 1   22   14   42 o   33.009   0.4755   10.938   0.3108   10.924   0.4114   10.957   0.4744   32.994   0.6234   33.025   0.7182 -0.3091812E-01 0.9510512 
1 1 1   22   14   43 o   23.552   0.5497   5.5661   0.2556   5.4805   0.3343   5.6863   0.3964   23.346   0.7161   23.758   0.8342 -0.4112549 1.099384 
1 1 1   22   14   44 o   13.421   0.8364   1.8208   0.2219   1.7531   0.2900   1.9163   0.3445   13.138   1.1038   13.705   1.2568 -0.5667686 1.672722 
1 1 1   22   14   45 o   26.703   0.4351   7.2073   0.2296   7.4392   0.3052   6.9050   0.3486   27.213   0.5608   26.194   0.6654 1.019390 0.8702232 
1 1 1   22   14   46 o   15.617   0.6545   2.4667   0.2037   2.3959   0.2749   2.5529   0.3033   15.376   0.8938   15.857   0.9563 -0.4807453 1.308976 
1 1 1   22   14   47 o   5.4597   1.3793   0.2852   0.1893   0.2746   0.2493   0.2995   0.2909   5.3161   1.8765   5.6033   2.0220 -0.2872472 2.758605 
1 1 1   22   14   48 o   4.9002   1.3016   0.2058   0.1709   0.1837   0.2236   0.2368   0.2651   4.6595   1.7581   5.1408   1.9199 -0.4813938 2.603198 
1 1 1   22   14   49 o   6.2525   1.2876   0.4351   0.1687   0.4093   0.2195   0.4722   0.2636   6.0494   1.7277   6.4557   1.9097 -0.4062304 2.575247 
1 1 1   22   14   50 o   18.918   0.5387   3.6535   0.2027   3.6949   0.2738   3.6032   0.3016   19.057   0.7183   18.779   0.8031 0.2782345 1.077469 
1 1 1   22   14   51 o   3.9267   1.1388   0.0427   0.1521  -0.1067   0.2095   0.2089   0.2211   3.1853   1.4564   4.6680   1.7511 -1.482714 2.277589 
1 1 1   22   14   52 o   4.5898   1.2134   0.2103   0.1504   0.1853   0.2241   0.2308   0.2029   4.4941   1.7427   4.6855   1.6888 -0.1913691 2.426725 
1 1 1   22   14   53 o   6.0568   1.0314   0.4227   0.1235   0.3869   0.1692   0.4633   0.1806   5.7768   1.4627   6.3367   1.4546 -0.5599451 2.062898 
1 1 1   22   14   54 o   3.9742   1.0126   0.1572   0.1081   0.0674   0.1585   0.2353   0.1478   3.4189   1.4167   4.5295   1.4472 -1.110649 2.025187 
1 1 1   22   14   55 o   5.7469   0.8499   0.3772   0.0942   0.3682   0.1397   0.3846   0.1277   5.6441   1.2683   5.8497   1.1317 -0.2055736 1.699806 
1 1 1   22   14   56 o   9.1466   0.5073   0.8814   0.0914   0.8523   0.1405   0.9027   0.1203   8.9750   0.7825   9.3182   0.6458 -0.3431511 1.014589 
1 1 1   22   14   57 o   7.1789   0.6626   0.5633   0.0947   0.5018   0.1269   0.6405   0.1421   6.7382   0.9417   7.6196   0.9324 -0.8813591 1.325237 
1 1 1   22   14   58 o   2.7895   0.8614   0.0079   0.0932  -0.0574   0.1294   0.0784   0.1345   2.4364   1.1262   3.1427   1.3039 -0.7062593 1.722879 
1 1 1   22   14   59 o   2.6834   0.8043   0.0239   0.0779  -0.0380   0.1110   0.0838   0.1093   2.3344   1.0646   3.0324   1.2058 -0.6979938 1.608527 
1 1 1   22   14   60 o   4.4465   0.7569   0.2331   0.0665   0.2387   0.0970   0.2282   0.0914   4.4854   1.0902   4.4076   1.0503 0.7786512E-01 1.513858 
1 1 1   22   14   61 o   2.7487   0.7625   0.0665   0.0611   0.0645   0.0865   0.0685   0.0862   2.7328   1.0774   2.7646   1.0791 -0.3175592E-01 1.524913 
1 1 1   22   14   62 o   2.6565   0.7607   0.0522   0.0626   0.0444   0.0850   0.0615   0.0927   2.5584   1.0456   2.7547   1.1050 -0.1963277 1.521310 
1 1 1   22   14   63 o   4.4166   0.6450   0.2220   0.0548   0.2285   0.0737   0.2139   0.0820   4.5263   0.8455   4.3070   0.9744 0.2192988 1.290025 
1 1 1   22   14   64 o   3.3750   0.7148   0.1324   0.0531   0.1588   0.0728   0.1024   0.0775   3.7041   0.9710   3.0458   1.0492 0.6582472 1.429578 
1 1 1   22   14   65 o   2.4806   0.6821   0.0519   0.0485   0.0476   0.0658   0.0570   0.0717   2.4099   0.9424   2.5512   0.9863 -0.1413245 1.364162 
1 1 1   22   14   66 o   2.1497   0.6138   0.0223   0.0426   0.0568   0.0604  -0.0119   0.0602   2.4599   0.9168   1.8395   0.8165 0.6203799 1.227662 
1 1 1   22   15    0 o   58.882   1.1961   34.787   1.9884   34.787   1.9884   34.787   1.9884   58.882   1.6916   58.882   1.6916 0.000000 0.000000 
1 1 1   22   15    1 o  175.216   1.2479  307.804   4.3488  309.605   5.8592  305.594   6.4893  175.805   1.6664  174.626   1.8580 1.179062 2.495832 
1 1 1   22   15    2 o   74.756   0.8981   55.931   1.3423   56.347   1.9240   55.536   1.8737   75.026   1.2822   74.486   1.2578 0.5403595 1.796119 
1 1 1   22   15    3 o  140.988   0.9610  198.996   2.7074  198.784   3.7476  199.227   3.9155  140.913   1.3298  141.063   1.3878 -0.1500244 1.922083 
1 1 1   22   15    4 o   58.753   1.0583   34.596   1.2413   35.072   1.7113   34.067   1.8031   59.183   1.4457   58.323   1.5458 0.8600197 2.116529 
1 1 1   22   15    5 o   70.425   0.9750   49.707   1.3680   50.262   1.8605   49.054   2.0183   70.857   1.3129   69.993   1.4418 0.8641357 1.949993 
1 1 1   22   15    6 o  118.383   0.9554  140.562   2.2457  138.157   3.3708  142.481   3.0112  117.462   1.4348  119.304   1.2620 -1.842087 1.910857 
1 1 1   22   15    7 o   65.071   0.9527   42.359   1.2386   43.091   1.7993   41.699   1.7075   65.604   1.3714   64.538   1.3229 1.066017 1.905442 
1 1 1   22   15    8 o  112.325   0.8885  126.295   1.9948  126.515   2.8712  126.089   2.7736  112.418   1.2770  112.232   1.2356 0.1854706 1.776962 
1 1 1   22   15    9 o   23.087   2.2665   5.4275   1.0345   5.9803   1.4118   4.7867   1.5201   24.385   2.8948   21.788   3.4884 2.596849 4.533082 
1 1 1   22   15   10 o   54.749   1.1266   30.082   1.2238   30.470   1.6367   29.590   1.8431   55.157   1.4837   54.342   1.6958 0.8156509 2.253279 
1 1 1   22   15   11 o   25.193   2.0157   6.3678   1.0106   6.2265   1.3565   6.5440   1.5150   24.886   2.7255   25.500   2.9705 -0.6138248 4.031408 
1 1 1   22   15   12 o   49.339   1.1826   24.377   1.1640   24.164   1.5875   24.625   1.7118   49.109   1.6163   49.569   1.7267 -0.4599609 2.365197 
1 1 1   22   15   13 o   20.428   2.3436   4.1873   0.9292   3.6040   1.2217   4.9876   1.4310   18.612   3.4092   22.244   3.2166 -3.631779 4.687117 
1 1 1   22   15   14 o   56.565   1.0126   32.090   1.1404   32.508   1.5474   31.593   1.6873   56.973   1.3580   56.156   1.5024 0.8167343 2.025127 
1 1 1   22   15   15 o   62.670   0.9583   39.518   1.1823   40.424   1.5514   38.263   1.8261   63.540   1.2208   61.800   1.4774 1.740021 1.916516 
1 1 1   22   15   16 o   31.189   1.3634   9.8392   0.8430   11.071   1.1745   8.5307   1.2106   33.227   1.7674   29.152   2.0764 4.074959 2.726732 
1 1 1   22   15   17 o   71.094   0.8205   50.513   1.1628   49.498   1.5747   51.730   1.7242   70.313   1.1198   71.875   1.1994 -1.561684 1.640905 
1 1 1   22   15   18 o   24.857   1.5010   6.2024   0.7460   6.0032   1.0404   6.4131   1.0701   24.447   2.1279   25.268   2.1176 -0.8212814 3.001995 
1 1 1   22   15   19 o   28.072   1.3214   7.9200   0.7407   8.1536   1.0284   7.6682   1.0677   28.506   1.8039   27.637   1.9316 0.8684998 2.642898 
1 1 1   22   15   20 o   81.610   0.7205   66.669   1.1757   66.298   1.6412   67.059   1.6849   81.378   1.0084   81.842   1.0294 -0.4635773 1.441017 
1 1 1   22   15   21 o   35.905   1.0374   12.917   0.7443   12.762   1.0289   13.087   1.0780   35.681   1.4418   36.130   1.4919 -0.4486694 2.074751 
1 1 1   22   15   22 o   55.343   0.7926   30.682   0.8769   31.730   1.2412   29.638   1.2391   56.288   1.1026   54.398   1.1390 1.889675 1.585198 
1 1 1   22   15   23 o   45.865   0.8411   21.080   0.7703   21.172   1.0616   20.976   1.1196   45.974   1.1545   45.755   1.2235 0.2183571 1.682198 
1 1 1   22   15   24 o   38.113   0.9350   14.558   0.7119   14.470   0.9824   14.654   1.0330   37.994   1.2929   38.231   1.3510 -0.2372704 1.869921 
1 1 1   22   15   25 o   52.262   0.7414   27.295   0.7736   26.312   1.0569   28.430   1.1354   51.252   1.0311   53.273   1.0657 -2.020565 1.482831 
1 1 1   22   15   26 o   61.569   0.7113   37.969   0.8759   37.622   1.2326   38.322   1.2448   61.285   1.0056   61.852   1.0063 -0.5670357 1.422631 
1 1 1   22   15   27 o   27.108   1.1387   7.3720   0.6168   6.9377   0.8562   7.8405   0.8892   26.278   1.6291   27.938   1.5914 -1.660379 2.277368 
1 1 1   22   15   28 o   28.369   1.1219   8.1050   0.6350   7.7415   0.9166   8.4406   0.8807   27.750   1.6515   28.988   1.5191 -1.237568 2.243864 
1 1 1   22   15   29 o   19.346   1.5593   3.7825   0.6033   3.8702   0.8572   3.6964   0.8491   19.570   2.1902   19.123   2.2202 0.4472084 3.118698 
1 1 1   22   15   30 o   24.723   1.2073   6.1489   0.5965   5.8946   0.8270   6.4247   0.8614   24.190   1.7093   25.255   1.7054 -1.064632 2.414518 
1 1 1   22   15   31 o   31.332   0.9591   9.8690   0.6009   9.9645   0.8435   9.7706   0.8562   31.488   1.3394   31.176   1.3732 0.3118763 1.918224 
1 1 1   22   15   32 o   53.999   0.6327   29.251   0.6815   28.930   0.9985   29.530   0.9325   53.717   0.9294   54.282   0.8589 -0.5649910 1.265494 
1 1 1   22   15   33 o   21.795   1.0302   4.7556   0.4477   4.3368   0.6082   5.2508   0.6615   20.752   1.4655   22.837   1.4483 -2.084366 2.060380 
1 1 1   22   15   34 o   31.933   0.7063   10.237   0.4505   10.263   0.6222   10.209   0.6532   31.978   0.9729   31.888   1.0241 0.8942986E-01 1.412594 
1 1 1   22   15   35 o   7.2589   1.9293   0.3983   0.3807   0.2798   0.5115   0.5454   0.5700   6.6678   2.6223   7.8499   2.8307 -1.182132 3.858683 
1 1 1   22   15   36 o   32.832   0.6300   10.855   0.4119   11.215   0.5625   10.437   0.6048   33.429   0.8413   32.235   0.9381 1.194401 1.260043 
1 1 1   22   15   37 o   9.9017   1.7259   1.0095   0.3383   0.7787   0.4370   1.3548   0.5345   8.5625   2.4356   11.241   2.4459 -2.678389 3.451703 
1 1 1   22   15   38 o   37.953   0.6057   14.580   0.4494   13.955   0.7069   15.004   0.5823   37.244   0.9490   38.661   0.7530 -1.417503 1.211484 
1 1 1   22   15   39 o   27.060   0.6084   7.3703   0.3264   7.4111   0.4346   7.3175   0.4943   27.156   0.8002   26.964   0.9167 0.1927166 1.216787 
1 1 1   22   15   40 o   23.519   0.6226   5.5744   0.2895   5.6082   0.3826   5.5292   0.4430   23.615   0.8100   23.424   0.9456 0.1907997 1.245138 
1 1 1   22   15   41 o   13.409   1.1103   1.8973   0.2768   2.0090   0.3408   1.6806   0.4746   14.072   1.2107   12.747   1.8616 1.325521 2.220652 
1 1 1   22   15   42 o   12.789   0.9409   1.6609   0.2387   1.6021   0.3155   1.7396   0.3650   12.540   1.2580   13.038   1.3996 -0.4983778 1.881874 
1 1 1   22   15   43 f   17.363   0.6483   3.0567   0.2221   3.0954   0.2923   3.0039   0.3416   17.510   0.8348   17.216   0.9921 0.2943745 1.296566 
1 1 1   22   15   44 o   4.0978   1.2691  -0.0776   0.2078   0.0856   0.2740  -0.2982   0.3186   4.5361   1.8699   3.6596   1.7162 0.8765211 2.538118 
1 1 1   22   15   45 o   23.136   0.4944   5.3794   0.2239   5.3020   0.2875   5.4987   0.3569   22.945   0.6266   23.327   0.7649 -0.3818283 0.9887822 
1 1 1   22   15   46 o   5.5303   1.2812   0.3117   0.1807   0.4780   0.2327   0.0591   0.2868   6.5920   1.7393   4.4685   1.8816 2.123472 2.562357 
1 1 1   22   15   47 o   4.8787   1.3043   0.2056   0.1712   0.2023   0.2183   0.2109   0.2760   4.7254   1.7466   5.0321   1.9376 -0.3066220 2.608612 
1 1 1   22   15   48 o   9.0150   0.9046   0.8443   0.1584   0.8150   0.2001   0.8934   0.2593   8.8558   1.1295   9.1742   1.4134 -0.3184900 1.809285 
1 1 1   22   15   49 o   9.1527   0.7864   0.8761   0.1408   0.8821   0.1818   0.8673   0.2225   9.2333   0.9846   9.0722   1.2264 0.1611576 1.572705 
1 1 1   22   15   50 o   8.0769   0.8270   0.6845   0.1328   0.6362   0.1766   0.7473   0.2015   7.7643   1.1373   8.3895   1.2009 -0.6252408 1.653955 
1 1 1   22   15   51 o   5.5144   1.0485   0.3421   0.1184   0.2777   0.1574   0.4259   0.1797   4.9433   1.4786   6.0854   1.4869 -1.142093 2.096955 
1 1 1   22   15   52 o   6.5738   0.9414   0.4894   0.1193   0.4888   0.1638   0.4901   0.1742   6.5937   1.2884   6.5539   1.3730 0.3974152E-01 1.882870 
1 1 1   22   15   53 o   3.2207   1.0043  -0.0230   0.1296   0.0700   0.1843  -0.1140   0.1822   3.5969   1.5112   2.8445   1.3231 0.7524767 2.008577 
1 1 1   22   15   54 o   4.0345   0.9539   0.1760   0.0966   0.0823   0.1369   0.2688   0.1362   3.3080   1.3362   4.7610   1.3616 -1.453055 1.907768 
1 1 1   22   15   55 o   4.0808   0.9074   0.1944   0.0883   0.1029   0.1271   0.2797   0.1228   3.3289   1.3080   4.8327   1.2581 -1.503758 1.814848 
1 1 1   22   15   56 o   3.6165   0.9485   0.1513   0.0916   0.1394   0.1374   0.1609   0.1228   3.5501   1.3669   3.6830   1.3153 -0.1329706 1.897013 
1 1 1   22   15   57 o   4.1376   0.8281   0.2171   0.0755   0.1332   0.1209   0.2705   0.0966   3.4552   1.2954   4.8200   1.0319 -1.364794 1.656151 
1 1 1   22   15   58 f   4.7790   0.7635   0.2690   0.0714   0.2997   0.1025   0.2401   0.0994   5.0720   1.0462   4.4860   1.1124 0.5860043 1.527070 
1 1 1   22   15   59 o   2.6355   0.7629   0.0381   0.0670  -0.0175   0.0963   0.0903   0.0934   2.2752   1.0203   2.9958   1.1344 -0.7205703 1.525725 
1 1 1   22   15   60 o   3.7272   0.7457   0.1635   0.0594   0.1236   0.0843   0.2029   0.0837   3.2835   1.0948   4.1709   1.0126 -0.8874440 1.491320 
1 1 1   22   15   61 o   5.0713   0.5302   0.2752   0.0538   0.2760   0.0765   0.2745   0.0756   5.0765   0.7535   5.0660   0.7460 0.1051331E-01 1.060340 
1 1 1   22   15   62 o   5.3844   0.4211   0.3040   0.0451   0.2674   0.0640   0.3400   0.0635   5.0464   0.6340   5.7224   0.5545 -0.6759272 0.8422690 
1 1 1   22   15   63 o   4.2337   0.5422   0.1968   0.0445   0.1784   0.0657   0.2124   0.0605   3.9840   0.8494   4.4834   0.6742 -0.4994195 1.084447 
1 1 1   22   15   64 o   2.7055   0.7012   0.0734   0.0495   0.0774   0.0656   0.0681   0.0756   2.7229   0.9622   2.6881   1.0201 0.3488040E-01 1.402324 
1 1 1   22   15   65 o   4.7598   0.4038   0.2250   0.0375   0.1859   0.0472   0.2916   0.0617   4.2307   0.5584   5.2889   0.5834 -1.058277 0.8075600 
1 1 1   22   16    0 o  117.226   1.1189  137.623   3.7082  137.623   3.7082  137.623   3.7082  117.226   1.5823  117.226   1.5823 0.000000 0.000000 
1 1 1   22   16    1 f   53.124   1.0490   28.267   1.1145   28.740   1.5804   27.799   1.5719   53.567   1.4752   52.681   1.4919 0.8853760 2.098064 
1 1 1   22   16    2 o   54.718   1.1272   30.162   1.2266   32.295   1.6894   27.784   1.7837   56.782   1.4876   52.654   1.6938 4.128208 2.254342 
1 1 1   22   16    3 o   37.627   1.4542   14.318   1.0810   15.071   1.4446   13.361   1.6296   38.771   1.8630   36.484   2.2333 2.286842 2.908352 
1 1 1   22   16    4 o   83.091   0.9504   69.066   1.5786   67.013   2.1888   71.291   2.2788   81.806   1.3378   84.376   1.3504 -2.569763 1.900844 
1 1 1   22   16    5 o  143.122   1.0888  205.460   3.1129  197.888   4.4568  212.673   4.3498  140.537   1.5856  145.708   1.4926 -5.171585 2.177658 
1 1 1   22   16    6 o   32.375   1.7664   10.850   1.1071   12.306   1.4622   8.8953   1.6946   35.020   2.0877   29.731   2.8499 5.289158 3.532756 
1 1 1   22   16    7 o   63.875   1.0815   41.013   1.3749   42.510   1.8761   39.276   2.0209   65.146   1.4399   62.605   1.6140 2.540474 2.162929 
1 1 1   22   16    8 o   36.329   1.5539   13.385   1.1133   14.230   1.4860   12.305   1.6807   37.662   1.9728   34.996   2.4013 2.666557 3.107809 
1 1 1   22   16    9 o  107.059   0.9413  114.887   2.0135  117.707   2.8080  111.904   2.8887  108.417   1.2950  105.702   1.3664 2.714859 1.882582 
1 1 1   22   16   10 o   52.365   0.9958   27.572   1.0381   28.854   1.4233   26.115   1.5175   53.675   1.3258   51.054   1.4862 2.620644 1.991616 
1 1 1   22   16   11 o   29.675   1.4849   8.9102   0.8742   9.6543   1.1980   8.0627   1.2785   31.020   1.9311   28.331   2.2563 2.689251 2.969858 
1 1 1   22   16   12 o   80.819   0.8272   65.212   1.3331   63.121   1.8053   67.720   1.9771   79.401   1.1368   82.237   1.2020 -2.836426 1.654472 
1 1 1   22   16   13 o   11.120   2.7451   1.0483   0.7674   0.5932   1.0462   1.5782   1.1290   9.6705   3.7624   12.569   3.9982 -2.898385 5.490103 
1 1 1   22   16   14 o  101.808   0.8053  103.838   1.6375  104.905   2.2647  102.668   2.3705  102.360   1.1062  101.256   1.1705 1.104836 1.610551 
1 1 1   22   16   15 o   30.819   1.3453   9.4563   0.8257   8.6694   1.1076   10.440   1.2387   29.389   1.8844   32.249   1.9206 -2.860176 2.690667 
1 1 1   22   16   16 f   82.101   0.7603   67.323   1.2466   64.547   1.7061   70.502   1.8258   80.291   1.0625   83.911   1.0879 -3.619629 1.520677 
1 1 1   22   16   17 o   9.9428   2.5908   0.6706   0.7304   1.3363   0.9955  -0.1057   1.0750   11.627   3.7601   8.2585   3.5651 3.368595 5.181553 
1 1 1   22   16   18 o   50.286   0.8428   25.329   0.8475   25.932   1.2019   24.733   1.1951   50.882   1.1810   49.690   1.2026 1.192249 1.685542 
1 1 1   22   16   19 o   27.961   1.2907   7.8913   0.7170   8.8624   1.0087   6.8993   1.0195   29.717   1.6972   26.205   1.9452 3.511566 2.581482 
1 1 1   22   16   20 o   11.849   2.5322   1.4419   0.6524   1.5750   0.8998   1.2945   0.9472   12.292   3.4943   11.406   3.6658 0.8859367 5.064422 
1 1 1   22   16   21 o   69.317   0.7007   48.120   0.9712   48.281   1.3605   47.952   1.3868   69.436   0.9797   69.198   1.0021 0.2388153 1.401383 
1 1 1   22   16   22 o   60.578   0.7065   36.694   0.8552   35.396   1.1780   38.139   1.2434   59.449   0.9908   61.708   1.0075 -2.258476 1.413072 
1 1 1   22   16   23 o   18.469   1.6150   3.4491   0.5950   3.6086   0.8253   3.2765   0.8586   18.922   2.1807   18.016   2.3827 0.9054050 3.229987 
1 1 1   22   16   24 o   74.275   0.6518   55.253   0.9680   55.449   1.3559   55.049   1.3824   74.410   0.9111   74.139   0.9323 0.2710648 1.303548 
1 1 1   22   16   25 o   94.168   0.6571   88.772   1.2367   87.612   1.7132   90.034   1.7870   93.528   0.9159   94.808   0.9424 -1.279442 1.314144 
1 1 1   22   16   26 o   23.300   1.1982   5.4617   0.5565   5.4699   0.7573   5.4521   0.8206   23.324   1.6235   23.275   1.7628 0.4920578E-01 2.396480 
1 1 1   22   16   27 o   12.880   2.0410   1.7393   0.5168   1.2842   0.7051   2.2675   0.7596   11.046   3.0784   14.714   2.6806 -3.667758 4.081914 
1 1 1   22   16   28 o   9.6522   2.2782   0.9006   0.5201   0.7256   0.7294   1.0816   0.7419   9.0116   3.2067   10.293   3.2370 -1.281190 4.556410 
1 1 1   22   16   29 o   43.009   0.7070   18.551   0.6081   18.755   0.8613   18.348   0.8587   43.246   0.9958   42.772   1.0039 0.4734955 1.413979 
1 1 1   22   16   30 o   31.966   0.8261   10.270   0.5276   10.765   0.7437   9.7684   0.7485   32.746   1.1356   31.186   1.2001 1.560286 1.652212 
1 1 1   22   16   31 o   22.595   1.0908   5.1524   0.4906   5.2181   0.6645   5.0737   0.7272   22.763   1.4597   22.427   1.6213 0.3357525 2.181630 
1 1 1   22   16   32 o   60.842   0.5976   37.078   0.7268   35.833   1.0070   38.431   1.0500   59.778   0.8423   61.906   0.8480 -2.128223 1.195258 
1 1 1   22   16   33 o   12.379   1.8780   1.6432   0.4526   1.3182   0.6348   1.9791   0.6454   11.069   2.8509   13.688   2.4456 -2.618512 3.756094 
1 1 1   22   16   34 o   36.456   0.7054   13.361   0.5140   13.239   0.7389   13.476   0.7154   36.290   1.0180   36.622   0.9767 -0.3319664 1.410807 
1 1 1   22   16   35 o   20.145   0.8892   4.0508   0.3563   3.5930   0.4770   4.6290   0.5360   18.870   1.2638   21.420   1.2512 -2.550119 1.778426 
1 1 1   22   16   36 o   16.677   0.9852   2.8170   0.3258   2.8183   0.4333   2.8154   0.4940   16.695   1.2976   16.658   1.4829 0.3673935E-01 1.970461 
1 1 1   22   16   37 o   10.361   1.7475   1.1585   0.3496   1.1861   0.5679   1.1417   0.4436   10.414   2.7033   10.309   2.2152 0.1047754 3.495005 
1 1 1   22   16   38 o   34.512   0.4979   11.939   0.3412   11.787   0.4547   12.135   0.5162   34.269   0.6635   34.755   0.7427 -0.4860878 0.9958677 
1 1 1   22   16   39 o   13.228   1.0127   1.7859   0.2655   1.8003   0.3536   1.7673   0.4020   13.306   1.3289   13.149   1.5285 0.1575527 2.025417 
1 1 1   22   16   40 o   8.0382   1.5724   0.7195   0.2576   0.7864   0.3184   0.5927   0.4384   8.5356   1.9128   7.5408   2.4961 0.9947977 3.144716 
1 1 1   22   16   41 o   18.324   0.6497   3.4480   0.2332   3.7194   0.3082   3.0848   0.3566   19.204   0.8024   17.444   1.0221 1.760511 1.299423 
1 1 1   22   16   42 o   6.3390   1.4960   0.4152   0.2223   0.4489   0.2912   0.3682   0.3441   6.4931   2.0253   6.1849   2.2024 0.3081546 2.992065 
1 1 1   22   16   43 o   10.446   1.0087   1.1412   0.2052   1.1916   0.2655   1.0666   0.3231   10.779   1.2317   10.112   1.5977 0.6667423 2.017411 
1 1 1   22   16   44 o   19.425   0.5240   3.8310   0.1998   3.9120   0.2607   3.7155   0.3113   19.696   0.6617   19.154   0.8126 0.5415363 1.047910 
1 1 1   22   16   45 o   10.550   0.8822   1.1819   0.1759   1.2580   0.2206   1.0488   0.2917   11.094   0.9942   10.006   1.4575 1.087873 1.764344 
1 1 1   22   16   46 o   6.5211   1.2380   0.4587   0.1639   0.3630   0.2114   0.6029   0.2595   5.7328   1.7132   7.3094   1.7876 -1.576562 2.475958 
1 1 1   22   16   47 o   8.2177   0.9326   0.6990   0.1501   0.6444   0.1909   0.7874   0.2430   7.8388   1.2175   8.5965   1.4131 -0.7577119 1.865272 
1 1 1   22   16   48 o   13.889   0.4942   1.9647   0.1342   1.9628   0.1725   1.9677   0.2136   13.908   0.6201   13.870   0.7698 0.3756523E-01 0.9884990 
1 1 1   22   16   49 o   5.2852   1.1217   0.3108   0.1285   0.2449   0.1711   0.3961   0.1947   4.7201   1.5593   5.8502   1.6129 -1.130070 2.243346 
1 1 1   22   16   50 o   3.8101   1.0749   0.1095   0.1242   0.1396   0.1724   0.0771   0.1791   3.9665   1.5306   3.6538   1.5095 0.3127244 2.149706 
1 1 1   22   16   51 o   12.678   0.4581   1.6444   0.1160   1.5615   0.1594   1.7377   0.1691   12.341   0.6460   13.016   0.6496 -0.6758747 0.9161537 
1 1 1   22   16   52 o   5.1613   1.0102   0.3132   0.1082   0.3562   0.1564   0.2738   0.1498   5.4979   1.4147   4.8247   1.4423 0.6731758 2.020328 
1 1 1   22   16   53 o   3.1304   0.9309   0.0221   0.1060   0.1310   0.1480  -0.0922   0.1517   3.6665   1.4176   2.5942   1.2070 1.072272 1.861821 
1 1 1   22   16   54 o   9.7052   0.4342   0.9781   0.0824   0.9738   0.1060   0.9847   0.1310   9.7174   0.5453   9.6931   0.6759 0.2438354E-01 0.8684759 
1 1 1   22   16   55 o   7.8179   0.6132   0.6573   0.0922   0.7111   0.1549   0.6277   0.1148   7.9766   0.9708   7.6592   0.7494 0.3174419 1.226355 
1 1 1   22   16   56 o   3.3626   0.8543   0.1258   0.0769   0.0609   0.1178   0.1739   0.1014   2.9313   1.2186   3.7940   1.1976 -0.8627584 1.708575 
1 1 1   22   16   57 o   4.6333   0.7610   0.2551   0.0680   0.2426   0.1096   0.2629   0.0866   4.4546   1.2022   4.8121   0.9334 -0.3575611 1.522027 
1 1 1   22   16   58 o   2.3755   0.7312   0.0017   0.0631   0.0420   0.1039  -0.0217   0.0793   2.7044   1.1355   2.0466   0.9215 0.6578152 1.462390 
1 1 1   22   16   59 o   2.1804   0.6541   0.0198   0.0461   0.0295   0.0536  -0.0077   0.0901   2.0999   0.8411   2.2610   1.0019 -0.1611512 1.308119 
1 1 1   22   16   60 o   3.7784   0.7382   0.1680   0.0577   0.1603   0.0830   0.1751   0.0802   3.6882   1.0658   3.8686   1.0218 -0.1803551 1.476456 
1 1 1   22   16   61 o   9.1445   0.2342   0.8416   0.0389   0.8623   0.0725   0.8332   0.0460   9.1972   0.3941   9.0918   0.2531 0.1053886 0.4684066 
1 1 1   22   16   62 o   2.6872   0.6989   0.0706   0.0498   0.0877   0.0720   0.0549   0.0689   2.8662   1.0088   2.5081   0.9676 0.3581002 1.397830 
1 1 1   22   16   63 o   3.2637   0.6069   0.1225   0.0433   0.0605   0.0634   0.1766   0.0593   2.5239   0.9398   4.0035   0.7682 -1.479573 1.213811 
1 1 1   22   16   64 o   2.3249   0.6302   0.0458   0.0410   0.0548   0.0597   0.0377   0.0565   2.4328   0.9104   2.2170   0.8717 0.2158260 1.260424 
1 1 1   22   17    0 o   48.047   1.1140   23.186   1.5103   23.186   1.5103   23.186   1.5103   48.047   1.5754   48.047   1.5754 0.000000 0.000000 
1 1 1   22   17    1 o   58.165   1.0559   34.044   1.2224   32.064   1.7857   35.790   1.6769   56.560   1.5786   59.771   1.4028 -3.210453 2.111834 
1 1 1   22   17    2 o   58.194   0.9980   33.740   1.1573   31.825   1.5579   36.098   1.7288   56.364   1.3820   60.024   1.4401 -3.660149 1.996003 
1 1 1   22   17    3 o   25.131   1.9973   6.3276   0.9934   6.1291   1.3045   6.6015   1.5326   24.676   2.6433   25.586   2.9950 -0.9094982 3.994591 
1 1 1   22   17    4 o   51.498   1.2529   26.825   1.2715   28.097   1.6852   25.142   1.9375   52.943   1.5915   50.053   1.9355 2.890415 2.505804 
1 1 1   22   17    5 o   30.169   1.5984   9.3413   0.9438   10.677   1.2769   7.7326   1.4014   32.615   1.9574   27.722   2.5275 4.893021 3.196873 
1 1 1   22   17    6 o   31.520   1.4575   9.8208   0.9111   8.7780   1.1979   11.252   1.4033   29.568   2.0257   33.472   2.0963 -3.903513 2.915086 
1 1 1   22   17    7 o   59.018   0.9176   34.839   1.0807   34.161   1.4747   35.626   1.5884   58.401   1.2626   59.635   1.3318 -1.234303 1.835135 
1 1 1   22   17    8 o   18.058   2.4512   3.3624   0.8461   3.0655   1.1126   3.7695   1.3028   17.122   3.3690   18.993   3.5613 -1.870556 4.902315 
1 1 1   22   17    9 o   94.283   0.8176   89.031   1.5414   90.004   2.1683   88.037   2.1915   94.805   1.1436   93.761   1.1687 1.044754 1.635107 
1 1 1   22   17   10 o   51.805   0.9179   26.897   0.9506   26.171   1.3506   27.611   1.3383   51.109   1.3213   52.500   1.2745 -1.391193 1.835801 
1 1 1   22   17   11 o   82.682   0.7678   68.460   1.2694   68.936   1.7817   67.970   1.8091   82.975   1.0736   82.389   1.0979 0.5858459 1.535617 
1 1 1   22   17   12 o   54.671   0.8754   29.924   0.9569   28.868   1.3361   31.034   1.3710   53.682   1.2445   55.661   1.2316 -1.978523 1.750852 
1 1 1   22   17   13 o   13.514   2.6621   1.9127   0.7450   1.9560   1.0107   1.8611   1.1025   13.642   3.6371   13.387   3.8884 0.2550011 5.324291 
1 1 1   22   17   14 o   38.715   1.0434   15.011   0.8063   14.780   1.1021   15.276   1.1826   38.398   1.4351   39.031   1.5150 -0.6333237 2.086812 
1 1 1   22   17   15 o   39.481   1.0525   15.549   0.8250   14.998   1.0939   16.276   1.2563   38.679   1.4141   40.282   1.5594 -1.602337 2.105062 
1 1 1   22   17   16 o   64.931   0.7601   42.186   0.9854   41.599   1.3506   42.854   1.4409   64.451   1.0478   65.411   1.1014 -0.9597015 1.520179 
1 1 1   22   17   17 o   20.221   1.7062   4.1038   0.6884   3.8284   0.9368   4.4271   1.0151   19.487   2.4036   20.954   2.4222 -1.467108 3.412332 
1 1 1   22   17   18 o   17.631   1.9597   3.2203   0.6675   3.5789   0.9207   2.8228   0.9692   18.833   2.4443   16.428   3.0639 2.404655 3.919436 
1 1 1   22   17   19 f   66.056   0.7535   43.669   0.9892   43.320   1.3241   44.110   1.4880   65.764   1.0067   66.348   1.1213 -0.5843964 1.506946 
1 1 1   22   17   20 o   56.548   0.7363   32.036   0.8316   32.039   1.1471   32.031   1.2074   56.554   1.0142   56.542   1.0677 0.1241684E-01 1.472620 
1 1 1   22   17   21 o   26.653   1.1695   7.1974   0.6182   7.8779   0.8504   6.4346   0.9004   28.011   1.5179   25.296   1.7796 2.714624 2.339060 
1 1 1   22   17   22 o   41.299   0.8325   17.101   0.6853   17.105   0.9314   17.095   1.0118   41.309   1.1274   41.288   1.2252 0.2083588E-01 1.664999 
1 1 1   22   17   23 o   52.197   0.7166   27.236   0.7439   26.698   0.9959   27.915   1.1188   51.621   0.9646   52.774   1.0600 -1.152920 1.433228 
1 1 1   22   17   24 o   56.524   0.6699   32.057   0.7546   32.536   1.0287   31.498   1.1102   56.988   0.9026   56.060   0.9902 0.9273643 1.339856 
1 1 1   22   17   25 o   60.505   0.6721   36.628   0.8097   36.027   1.0910   37.365   1.2082   59.960   0.9098   61.051   0.9895 -1.091473 1.344167 
1 1 1   22   17   26 o   21.242   1.2638   4.6053   0.5302   5.0331   0.7189   4.0949   0.7851   22.354   1.6079   20.130   1.9502 2.224693 2.527560 
1 1 1   22   17   27 o   8.3549   2.1800   0.5682   0.4794   0.4973   0.6443   0.6562   0.7176   7.9746   2.9898   8.7351   3.1734 -0.7604852 4.359963 
1 1 1   22   17   28 o   8.5444   2.1602   0.6496   0.4667   0.6578   0.6281   0.6396   0.6974   8.4753   2.9797   8.6135   3.1284 -0.1382551 4.320423 
1 1 1   22   17   29 o   37.261   0.7118   13.997   0.5279   14.912   0.7290   12.988   0.7656   38.555   0.9454   35.967   1.0643 2.587673 1.423538 
1 1 1   22   17   30 o   22.626   1.0104   5.2012   0.4529   5.5258   0.6127   4.8102   0.6725   23.425   1.3079   21.826   1.5405 1.598841 2.020790 
1 1 1   22   17   31 o   13.700   1.6204   1.9687   0.4216   2.0305   0.5437   1.8754   0.6676   14.127   1.9244   13.274   2.6076 0.8535633 3.240803 
1 1 1   22   17   32 o   15.599   1.3480   2.5173   0.4136   2.8896   0.5684   2.0981   0.6031   16.876   1.6840   14.322   2.1054 2.553662 2.696039 
1 1 1   22   17   33 o   22.465   0.9004   5.1051   0.4032   5.2567   0.5534   4.9335   0.5887   22.831   1.2119   22.099   1.3320 0.7322598 1.800810 
1 1 1   22   17   34 o   13.925   1.3375   2.0037   0.3683   2.1534   0.4982   1.8234   0.5470   14.533   1.7142   13.318   2.0535 1.215278 2.674951 
1 1 1   22   17   35 o   19.899   1.0283   4.0273   0.4087   4.2372   0.5757   3.8141   0.5803   20.432   1.4089   19.367   1.4981 1.065651 2.056525 
1 1 1   22   17   36 o   20.256   0.9402   4.1790   0.3787   4.3358   0.5150   3.9945   0.5588   20.689   1.2447   19.822   1.4096 0.8668137 1.880499 
1 1 1   22   17   37 o   8.9559   1.7967   0.8812   0.3393   0.9976   0.4600   0.7424   0.5024   9.5506   2.4074   8.3612   2.6678 1.189390 3.593458 
1 1 1   22   17   38 o   19.279   0.7510   3.8257   0.2777   4.0063   0.3514   3.5255   0.4530   19.931   0.8815   18.626   1.2161 1.305025 1.501982 
1 1 1   22   17   39 o   23.658   0.6041   5.7492   0.2771   6.1166   0.3579   5.1996   0.4378   24.649   0.7260   22.668   0.9656 1.980997 1.208123 
1 1 1   22   17   40 o   14.981   0.8286   2.2308   0.2411   2.0628   0.3020   2.5260   0.4004   14.249   1.0599   15.713   1.2741 -1.463633 1.657272 
1 1 1   22   17   41 o   14.886   0.7855   2.3042   0.2246   2.4399   0.2861   2.0861   0.3627   15.514   0.9220   14.259   1.2720 1.255390 1.570984 
1 1 1   22   17   42 o   6.0278   1.4266   0.3823   0.2022   0.4363   0.2545   0.2897   0.3332   6.3350   1.8769   5.7205   2.1490 0.6144681 2.853192 
1 1 1   22   17   43 o   12.374   0.8037   1.5670   0.1895   1.5539   0.2346   1.5915   0.3216   12.349   0.9500   12.399   1.2967 -0.4939461E-01 1.607488 
1 1 1   22   17   44 o   4.8914   1.3210   0.1542   0.1794   0.0398   0.2244   0.3570   0.2988   3.9275   1.6596   5.8554   2.0557 -1.927888 2.641987 
1 1 1   22   17   45 o   18.603   0.4759   3.5620   0.1687   3.6968   0.2113   3.3251   0.2802   19.137   0.5522   18.068   0.7754 1.069384 0.9518790 
1 1 1   22   17   46 o   3.7795   1.1550  -0.0158   0.1549  -0.0905   0.1926   0.1209   0.2606   3.1065   1.4129   4.4524   1.8274 -1.345920 2.309951 
1 1 1   22   17   47 o   6.6328   1.1018   0.4899   0.1423   0.4252   0.1849   0.5837   0.2227   6.1175   1.5168   7.1481   1.5985 -1.030600 2.203549 
1 1 1   22   17   48 o   6.3816   1.0553   0.4506   0.1334   0.3214   0.1750   0.6297   0.2060   5.2876   1.5532   7.4756   1.4291 -2.188000 2.110577 
1 1 1   22   17   49 f   4.0933   1.1013   0.1549   0.1242   0.1199   0.1658   0.1996   0.1875   3.7963   1.4930   4.3903   1.6194 -0.5940106 2.202570 
1 1 1   22   17   50 o   3.8285   1.0184   0.1184   0.1106   0.0274   0.1481   0.2335   0.1664   3.1238   1.3351   4.5332   1.5380 -1.409424 2.036704 
1 1 1   22   17   51 o   8.3055   0.5915   0.7330   0.0968   0.7837   0.1297   0.6691   0.1456   8.6749   0.7474   7.9361   0.9171 0.7388372 1.183070 
1 1 1   22   17   52 o   9.8504   0.4403   1.0204   0.0849   1.1057   0.1125   0.9077   0.1294   10.377   0.5422   9.3241   0.6938 1.052563 0.8805722 
1 1 1   22   17   53 o   3.3389   0.8294   0.0389   0.0905   0.2690   0.1307  -0.1737   0.1256   4.6482   1.3349   2.0295   0.9848 2.618756 1.658859 
1 1 1   22   17   54 o   4.8360   0.8480   0.2842   0.0816   0.3006   0.1187   0.2696   0.1124   4.9660   1.2059   4.7060   1.1926 0.2600374 1.696052 
1 1 1   22   17   55 o   2.7912   0.8109   0.0397   0.0775   0.1118   0.1076  -0.0382   0.1118   3.2401   1.2202   2.3423   1.0684 0.8978510 1.621829 
1 1 1   22   17   56 o   3.3387   0.8755   0.1095   0.0787   0.1851   0.1234   0.0577   0.1022   3.8800   1.3242   2.7973   1.1457 1.082692 1.751021 
1 1 1   22   17   57 o   2.5936   0.7654   0.0401   0.0649   0.0507   0.0812   0.0213   0.1080   2.5758   1.0339   2.6114   1.1288 -0.3565502E-01 1.530711 
1 1 1   22   17   58 o   2.6330   0.7754   0.0346   0.0671   0.0778   0.1050   0.0047   0.0873   2.9626   1.1808   2.3034   1.0053 0.6591752 1.550792 
1 1 1   22   17   59 o   2.5424   0.7566   0.0231   0.0673   0.0727   0.0967  -0.0233   0.0937   2.8705   1.1368   2.2142   0.9988 0.6563404 1.513286 
1 1 1   22   17   60 o   3.1865   0.7434   0.1067   0.0586   0.1729   0.0857   0.0485   0.0804   3.8226   1.0756   2.5504   1.0266 1.272235 1.486884 
1 1 1   22   17   61 o   5.0880   0.4887   0.2736   0.0495   0.2820   0.0738   0.2667   0.0669   5.1483   0.7163   5.0278   0.6650 0.1204362 0.9774315 
1 1 1   22   17   62 o   2.4311   0.6662   0.0428   0.0478   0.0814   0.0704   0.0098   0.0651   2.7919   0.9962   2.0702   0.8849 0.7216702 1.332491 
1 1 1   22   17   63 o   1.8744   0.5966  -0.0226   0.0470  -0.0107   0.0705  -0.0321   0.0630   1.9967   0.8851   1.7520   0.8000 0.2447155 1.193124 
1 1 1   22   18    0 o   22.221   2.0514   5.2088   1.2544   5.2088   1.2544   5.2088   1.2544   22.221   2.9011   22.221   2.9011 0.000000 0.000000 
1 1 1   22   18    1 o   27.613   1.7542   7.7005   0.9628   7.4576   1.4304   7.9018   1.3018   27.201   2.6293   28.024   2.3228 -0.8224316 3.508365 
1 1 1   22   18    2 o   22.644   1.8850   5.2011   0.8483   5.6642   1.1747   4.6963   1.2263   23.716   2.4765   21.571   2.8425 2.145130 3.770008 
1 1 1   22   18    3 o  143.239   0.9375  205.586   2.6858  205.042   3.7823  206.139   3.8144  143.049   1.3220  143.429   1.3297 -0.3805542 1.875074 
1 1 1   22   18    4 f   67.570   0.8533   45.739   1.1530   46.729   1.6316   44.751   1.6296   68.302   1.1944   66.839   1.2190 1.463425 1.706629 
1 1 1   22   18    5 o   58.036   0.8815   33.684   1.0223   32.361   1.4091   35.153   1.4853   56.836   1.2396   59.236   1.2537 -2.400322 1.763098 
1 1 1   22   18    6 o   16.403   2.5195   2.8319   0.8038   2.5494   1.1240   3.1276   1.1500   15.537   3.6710   17.269   3.4517 -1.732261 5.038949 
1 1 1   22   18    7 o   45.237   0.9764   20.589   0.8798   21.681   1.2119   19.373   1.2791   46.515   1.3027   43.959   1.4549 2.556011 1.952896 
1 1 1   22   18    8 o   37.930   1.0449   14.317   0.7895   12.854   1.0672   16.087   1.1735   35.804   1.4903   40.056   1.4649 -4.252663 2.089716 
1 1 1   22   18    9 o   56.389   0.8443   31.820   0.9496   31.410   1.2929   32.301   1.3994   55.998   1.1544   56.779   1.2323 -0.7817001 1.688575 
1 1 1   22   18   10 o   14.994   2.2826   2.4383   0.6985   3.6305   0.9656   1.1294   1.0117   18.974   2.5445   11.014   3.7904 7.959820 4.565244 
1 1 1   22   18   11 o   47.950   0.8735   22.994   0.8367   22.133   1.1493   23.965   1.2205   46.998   1.2227   48.902   1.2479 -1.904411 1.747072 
1 1 1   22   18   12 o   50.257   0.8622   25.291   0.8660   25.802   1.2529   24.824   1.1985   50.741   1.2346   49.773   1.2040 0.9680481 1.724452 
1 1 1   22   18   13 o   56.527   0.7669   32.019   0.8667   32.474   1.2151   31.546   1.2367   56.938   1.0670   56.115   1.1020 0.8225784 1.533900 
1 1 1   22   18   14 o   49.151   0.8060   24.208   0.7922   24.526   1.1217   23.892   1.1191   49.473   1.1336   48.829   1.1459 0.6444664 1.611912 
1 1 1   22   18   15 o   26.314   1.2830   6.9014   0.6719   6.3681   0.8975   7.5815   1.0134   25.170   1.7828   27.458   1.8454 -2.288553 2.565906 
1 1 1   22   18   16 o   19.339   1.6183   3.7692   0.6247   3.7131   0.8544   3.8335   0.9158   19.189   2.2262   19.489   2.3495 -0.2993793 3.236662 
1 1 1   22   18   17 o   54.115   0.7127   29.270   0.7702   28.141   1.0552   30.556   1.1268   53.002   0.9954   55.228   1.0202 -2.225533 1.425353 
1 1 1   22   18   18 o   49.573   0.7365   24.645   0.7296   25.471   1.0232   23.791   1.0406   50.421   1.0147   48.725   1.0678 1.696224 1.473026 
1 1 1   22   18   19 o   39.678   0.8185   15.789   0.6492   15.941   0.9075   15.630   0.9292   39.875   1.1379   39.481   1.1768 0.3941917 1.636955 
1 1 1   22   18   20 o   14.873   1.8898   2.2888   0.5470   2.3543   0.7434   2.2116   0.8079   15.247   2.4379   14.499   2.8883 0.7475014 3.779647 
1 1 1   22   18   21 o   47.328   0.7072   22.453   0.6690   22.457   0.9296   22.448   0.9634   47.335   0.9819   47.321   1.0179 0.1409531E-01 1.414337 
1 1 1   22   18   22 o   9.2180   2.2660   0.7852   0.5113   0.7203   0.6974   0.8607   0.7520   8.9072   3.1389   9.5289   3.2690 -0.6216860 4.531987 
1 1 1   22   18   23 o   27.580   0.9647   7.6793   0.5296   8.1091   0.7281   7.1966   0.7716   28.412   1.2813   26.749   1.4424 1.662560 1.929306 
1 1 1   22   18   24 o   31.668   0.8252   10.038   0.5216   9.6056   0.7111   10.543   0.7674   30.933   1.1495   32.402   1.1842 -1.469622 1.650365 
1 1 1   22   18   25 o   39.881   0.6863   15.850   0.5456   14.620   0.7370   17.341   0.8117   38.181   0.9651   41.581   0.9761 -3.399597 1.372632 
1 1 1   22   18   26 o   37.587   0.6884   14.183   0.5168   14.400   0.7161   13.948   0.7466   37.890   0.9450   37.284   1.0013 0.6065712 1.376793 
1 1 1   22   18   27 o   50.850   0.6017   25.931   0.6118   25.869   0.8729   25.990   0.8577   50.790   0.8593   50.911   0.8424 -0.1212807 1.203330 
1 1 1   22   18   28 o   7.2816   1.9238   0.2972   0.4061  -0.1221   0.5538   0.7846   0.5972   5.7172   2.5133   8.8460   2.9133 -3.128818 3.847593 
1 1 1   22   18   29 o   15.283   1.3018   2.4050   0.3925   2.6544   0.5329   2.1094   0.5801   16.185   1.6464   14.381   2.0170 1.804057 2.603671 
1 1 1   22   18   30 o   12.918   1.5139   1.7707   0.3730   1.9891   0.5010   1.4988   0.5588   13.984   1.7912   11.852   2.4412 2.132625 3.027854 
1 1 1   22   18   31 o   30.657   0.6342   9.4447   0.3872   9.4539   0.5246   9.4338   0.5740   30.680   0.8549   30.634   0.9369 0.4606438E-01 1.268353 
1 1 1   22   18   32 o   11.153   1.5306   1.3139   0.3285   1.1597   0.4444   1.4997   0.4877   10.410   2.2021   11.896   2.1266 -1.485460 3.061296 
1 1 1   22   18   33 o   45.417   0.4886   20.691   0.4431   20.506   0.6086   20.899   0.6465   45.205   0.6731   45.628   0.7084 -0.4230766 0.9772171 
1 1 1   22   18   34 o   6.0332   1.6952   0.2151   0.3096   0.3263   0.4255   0.0901   0.4512   6.3975   2.4221   5.6690   2.3724 0.7284942 3.390357 
1 1 1   22   18   35 o   20.557   0.7729   4.2722   0.3176   4.0884   0.4450   4.4630   0.4534   20.104   1.1068   21.011   1.0791 -0.9069004 1.545799 
1 1 1   22   18   36 o   7.2614   1.8057   0.4715   0.3280   0.7476   0.5117   0.2790   0.4273   8.3520   2.6952   6.1709   2.4036 2.181109 3.611321 
1 1 1   22   18   37 o   30.013   0.5426   9.0388   0.3155   8.9305   0.3983   9.2212   0.5169   29.799   0.6683   30.226   0.8550 -0.4267387 1.085199 
1 1 1   22   18   38 o   20.143   0.7463   4.1323   0.2992   4.2529   0.4075   3.9913   0.4407   20.480   0.9949   19.806   1.1127 0.6742306 1.492602 
1 1 1   22   18   39 o   9.6494   1.4306   1.0090   0.2640   0.9360   0.3434   1.1146   0.4130   9.2578   1.9191   10.041   2.1222 -0.7831440 2.861206 
1 1 1   22   18   40 o   11.261   1.0287   1.3951   0.2132   1.6875   0.2831   1.0123   0.3239   12.850   1.1016   9.6728   1.7377 3.177243 2.057446 
1 1 1   22   18   41 o   6.5892   1.3493   0.4840   0.1879   0.5285   0.2430   0.4179   0.2964   6.9259   1.7522   6.2525   2.0524 0.6734033 2.698621 
1 1 1   22   18   42 o   4.9399   1.2868   0.2007   0.1709   0.0967   0.2271   0.3363   0.2593   4.2156   1.7141   5.6641   1.9198 -1.448516 2.573694 
1 1 1   22   18   43 o   4.4559   1.2504   0.1358   0.1670   0.0817   0.2283   0.1982   0.2450   4.1220   1.7037   4.7899   1.8307 -0.6679130 2.500792 
1 1 1   22   18   44 o   8.0418   1.0396   0.7330   0.1582   0.8832   0.2113   0.5412   0.2387   9.1956   1.1487   6.8880   1.7330 2.307645 2.079190 
1 1 1   22   18   45 o   23.923   0.4037   5.8013   0.1929   5.6926   0.2783   5.9019   0.2677   23.699   0.5872   24.148   0.5542 -0.4495640 0.8074078 
1 1 1   22   18   46 o   5.5731   1.1479   0.3741   0.1409   0.4557   0.1764   0.2306   0.2340   6.3521   1.4239   4.7941   1.8009 1.558058 2.295798 
1 1 1   22   18   47 f   12.353   0.4765   1.5603   0.1152   1.5505   0.1482   1.5752   0.1831   12.334   0.6008   12.372   0.7398 -0.3809738E-01 0.9530216 
1 1 1   22   18   48 o   5.7342   0.9188   0.3926   0.1063   0.4980   0.1388   0.2430   0.1654   6.8481   1.0130   4.6202   1.5331 2.227926 1.837568 
1 1 1   22   18   49 o   9.8419   0.5112   1.0143   0.0981   1.0612   0.1274   0.9459   0.1538   10.167   0.6264   9.5169   0.8080 0.6500454 1.022374 
1 1 1   22   18   50 o   6.4613   0.7601   0.4696   0.0935   0.5152   0.1245   0.4105   0.1417   6.9540   0.8949   5.9686   1.2290 0.9854035 1.520283 
1 1 1   22   18   51 o   3.5775   0.9091   0.1224   0.0857   0.0516   0.1120   0.2221   0.1329   2.8800   1.1922   4.2749   1.3728 -1.394874 1.818197 
1 1 1   22   18   52 o   6.5195   0.6162   0.4705   0.0789   0.5118   0.1058   0.4186   0.1184   6.9103   0.7653   6.1287   0.9661 0.7815995 1.232488 
1 1 1   22   18   53 o   2.9219   0.8347   0.0706   0.0755   0.0811   0.1057   0.0596   0.1078   2.9917   1.1873   2.8522   1.1737 0.1395376 1.669479 
1 1 1   22   18   54 o   9.2329   0.3243   0.8760   0.0598   0.9101   0.0836   0.8402   0.0856   9.4249   0.4436   9.0409   0.4733 0.3839455 0.6486461 
1 1 1   22   18   55 o   2.4709   0.7336   0.0239   0.0629   0.0630   0.0888  -0.0155   0.0891   2.7376   1.0874   2.2042   0.9851 0.5333569 1.467286 
1 1 1   22   18   56 o   7.0660   0.3148   0.5033   0.0405   0.4915   0.0480   0.5322   0.0755   6.9595   0.3450   7.1725   0.5266 -0.2129927 0.6295648 
1 1 1   22   18   57 o   2.8015   0.7502   0.0677   0.0593   0.1162   0.0887   0.0285   0.0798   3.2168   1.1205   2.3861   0.9979 0.8306541 1.500499 
1 1 1   22   18   58 o   2.1773   0.6518   0.0158   0.0485   0.0089   0.0636   0.0254   0.0749   2.0435   0.8743   2.3112   0.9670 -0.2677052 1.303598 
1 1 1   22   18   59 o   2.6494   0.7090   0.0660   0.0516   0.0716   0.0729   0.0603   0.0732   2.7047   1.0072   2.5941   0.9981 0.1105876 1.417964 
1 1 1   22   18   60 f   2.4068   0.6646   0.0448   0.0470   0.0677   0.0673   0.0231   0.0655   2.6283   0.9702   2.1853   0.9086 0.4430351 1.329234 
1 1 1   22   18   61 o   3.8480   0.5353   0.1626   0.0402   0.2102   0.0577   0.1175   0.0560   4.4708   0.6448   3.2252   0.8546 1.245628 1.070574 
1 1 1   22   18   62 o   3.5404   0.6961   0.1452   0.0511   0.1508   0.0731   0.1398   0.0714   3.6052   0.9859   3.4757   0.9829 0.1294811 1.392139 
1 1 1   22   19    0 o   26.992   1.4089   7.4249   1.0640   7.4249   1.0640   7.4249   1.0640   26.992   1.9925   26.992   1.9925 0.000000 0.000000 
1 1 1   22   19    1 o   54.527   0.8688   29.796   0.9474   29.607   1.3316   29.988   1.3482   54.354   1.2249   54.701   1.2324 -0.3477898 1.737568 
1 1 1   22   19    2 o   56.960   0.8843   32.577   1.0055   31.245   1.4479   33.818   1.3974   55.828   1.2967   58.092   1.2028 -2.263477 1.768664 
1 1 1   22   19    3 f  126.928   0.8448  161.441   2.1431  161.601   3.0861  161.291   2.9785  126.984   1.2152  126.871   1.1738 0.1127930 1.689516 
1 1 1   22   19    4 o   60.766   0.8029   37.007   0.9755   36.192   1.3855   37.808   1.3736   60.100   1.1527   61.431   1.1180 -1.330765 1.605800 
1 1 1   22   19    5 o   53.572   0.8962   28.836   0.9574   29.824   1.3189   27.735   1.3919   54.550   1.2089   52.594   1.3232 1.956081 1.792311 
1 1 1   22   19    6 o   56.457   0.8003   31.812   0.8998   30.681   1.2087   33.218   1.3476   55.340   1.0920   57.574   1.1703 -2.234550 1.600677 
1 1 1   22   19    7 f   75.894   0.7497   57.687   1.1373   58.152   1.6378   57.254   1.5805   76.188   1.0748   75.601   1.0453 0.5865707 1.499306 
1 1 1   22   19    8 f   55.437   0.8012   30.793   0.8882   30.098   1.2496   31.503   1.2627   54.804   1.1400   56.070   1.1260 -1.266533 1.602370 
1 1 1   22   19    9 o   27.436   1.3067   7.5592   0.7163   7.1078   0.9940   8.0468   1.0332   26.584   1.8696   28.289   1.8261 -1.705193 2.613398 
1 1 1   22   19   10 f   57.229   0.7782   32.818   0.8906   33.178   1.2626   32.462   1.2565   57.542   1.0971   56.917   1.1038 0.6248550 1.556306 
1 1 1   22   19   11 o   20.433   1.6322   4.2045   0.6652   3.7902   0.9197   4.6592   0.9634   19.374   2.3735   21.492   2.2412 -2.117786 3.264455 
1 1 1   22   19   12 o   21.691   1.5946   4.7498   0.6912   4.6837   0.9935   4.8118   0.9623   21.541   2.3061   21.842   2.2029 -0.3016930 3.189215 
1 1 1   22   19   13 o   37.257   0.9389   13.963   0.6977   14.683   0.9692   13.188   1.0051   38.262   1.2665   36.252   1.3863 2.009830 1.877752 
1 1 1   22   19   14 o   27.167   1.1514   7.4181   0.6235   7.4208   0.8474   7.4149   0.9205   27.178   1.5590   27.155   1.6949 0.2219200E-01 2.302881 
1 1 1   22   19   15 o   12.887   2.2905   1.7060   0.5900   1.3261   0.7744   2.2317   0.9109   11.267   3.2545   14.508   3.2241 -3.241137 4.581062 
1 1 1   22   19   16 o   37.630   0.8728   14.241   0.6538   14.584   0.8892   13.836   0.9647   38.132   1.1659   37.128   1.2991 1.003773 1.745615 
1 1 1   22   19   17 o   36.421   0.8637   13.266   0.6272   12.773   0.8480   13.862   0.9317   35.679   1.1884   37.162   1.2536 -1.483025 1.727366 
1 1 1   22   19   18 o   16.041   1.6890   2.6106   0.5405   2.6109   0.7387   2.6101   0.7930   16.051   2.3010   16.032   2.4732 0.1901627E-01 3.378056 
1 1 1   22   19   19 o   24.948   1.0670   6.2633   0.5316   6.2736   0.7322   6.2517   0.7730   24.974   1.4660   24.922   1.5509 0.5236244E-01 2.134099 
1 1 1   22   19   20 o   30.916   0.8713   9.5948   0.5382   9.4943   0.7425   9.7060   0.7812   30.748   1.2073   31.084   1.2567 -0.3354435 1.742648 
1 1 1   22   19   21 o   17.659   1.3625   3.1344   0.4797   2.8544   0.6511   3.4669   0.7095   16.800   1.9379   18.518   1.9157 -1.717487 2.724923 
1 1 1   22   19   22 o   34.714   0.7628   12.097   0.5287   12.122   0.7264   12.068   0.7709   34.757   1.0449   34.671   1.1117 0.8600998E-01 1.525679 
1 1 1   22   19   23 o   33.753   0.7482   11.428   0.5041   11.309   0.6897   11.564   0.7385   33.569   1.0273   33.937   1.0880 -0.3684845 1.496371 
1 1 1   22   19   24 o   20.177   1.1111   4.1670   0.4420   4.6893   0.6046   3.5675   0.6478   21.573   1.4013   18.780   1.7246 2.792788 2.222167 
1 1 1   22   19   25 o   24.419   0.8913   6.0104   0.4342   6.0914   0.5955   5.9184   0.6344   24.602   1.2104   24.237   1.3088 0.3651066 1.782652 
1 1 1   22   19   26 o   27.806   0.7792   7.7806   0.4324   7.8334   0.5933   7.7207   0.6313   27.912   1.0629   27.699   1.1396 0.2127075 1.558313 
1 1 1   22   19   27 o   25.543   0.8075   6.5728   0.4115   6.6282   0.5639   6.5096   0.6019   25.665   1.0985   25.421   1.1838 0.2435226 1.614974 
1 1 1   22   19   28 o   10.642   1.7173   1.2155   0.3571   1.2239   0.4879   1.2057   0.5240   10.697   2.3447   10.587   2.5097 0.1098585 3.434598 
1 1 1   22   19   29 o   17.562   0.9924   3.1064   0.3474   2.7904   0.4735   3.4751   0.5113   16.595   1.4265   18.528   1.3799 -1.932341 1.984708 
1 1 1   22   19   30 o   45.589   0.5149   20.771   0.4658   20.160   0.6174   21.579   0.7098   44.823   0.6887   46.355   0.7656 -1.531898 1.029758 
1 1 1   22   19   31 o   14.457   1.1047   2.1318   0.3174   2.1413   0.4262   2.1200   0.4755   14.509   1.4686   14.405   1.6506 0.1040916 2.209403 
1 1 1   22   19   32 o   11.411   1.2874   1.3358   0.2920   1.3046   0.3903   1.3756   0.4403   11.275   1.7306   11.547   1.9066 -0.2712851 2.574861 
1 1 1   22   19   33 o   29.446   0.5647   8.6984   0.3301   8.5176   0.4389   8.9341   0.5010   29.104   0.7540   29.787   0.8409 -0.6830311 1.129466 
1 1 1   22   19   34 o   22.507   0.6485   5.1132   0.2889   5.1116   0.3823   5.1154   0.4412   22.517   0.8488   22.496   0.9807 0.2181816E-01 1.297023 
1 1 1   22   19   35 o   6.8274   1.5772   0.4197   0.3016  -0.2140   0.4778   0.8393   0.3889   4.9328   2.2387   8.7220   2.2223 -3.789237 3.154466 
1 1 1   22   19   36 o   22.650   0.6062   5.2158   0.2728   5.6062   0.3751   4.7773   0.3976   23.572   0.7957   21.728   0.9149 1.843328 1.212456 
1 1 1   22   19   37 o   6.1404   1.5464   0.3593   0.2452   0.4830   0.3332   0.2134   0.3620   6.7330   2.1753   5.5479   2.1984 1.185143 3.092702 
1 1 1   22   19   38 o   28.206   0.5103   8.1181   0.2794   8.4253   0.3587   7.6441   0.4456   28.926   0.6200   27.485   0.8105 1.440758 1.020505 
1 1 1   22   19   39 o   15.734   0.6885   2.5381   0.2136   2.6245   0.2824   2.4226   0.3265   16.076   0.8782   15.392   1.0607 0.6843958 1.377084 
1 1 1   22   19   40 o   11.201   1.0032   1.3165   0.2237   1.1718   0.3151   1.4636   0.3177   10.552   1.4931   11.851   1.3404 -1.298436 2.006488 
1 1 1   22   19   41 o   5.8063   1.4222   0.3504   0.2059   0.2350   0.2885   0.4700   0.2938   5.1686   1.9834   6.4439   2.0387 -1.275310 2.844332 
1 1 1   22   19   42 o   9.6011   1.0671   1.0075   0.1985   0.9264   0.2908   1.0782   0.2715   9.1140   1.6564   10.088   1.3459 -0.9742317 2.134224 
1 1 1   22   19   43 o   9.1297   0.7943   0.8849   0.1427   0.9713   0.1924   0.7795   0.2127   9.6762   0.9944   8.5832   1.2389 1.093002 1.588628 
1 1 1   22   19   44 o   5.6195   1.1397   0.3595   0.1340   0.3303   0.1781   0.3975   0.2032   5.3819   1.5630   5.8572   1.6592 -0.4752364 2.279425 
1 1 1   22   19   45 o   6.4927   0.9629   0.4776   0.1221   0.5336   0.1631   0.4061   0.1843   7.0698   1.1538   5.9155   1.5419 1.154284 1.925814 
1 1 1   22   19   46 o   5.9601   1.0128   0.4161   0.1184   0.4454   0.1540   0.3739   0.1850   6.2994   1.2671   5.6208   1.5804 0.6785884 2.025636 
1 1 1   22   19   47 o   3.1222   0.9565   0.0153   0.1097   0.0212   0.1474   0.0079   0.1643   3.0838   1.3256   3.1606   1.3792 -0.7680511E-01 1.912907 
1 1 1   22   19   48 o   3.9296   0.9687   0.1645   0.0999   0.2408   0.1329   0.0652   0.1515   4.5382   1.3587   3.3210   1.3812 1.217231 1.937451 
1 1 1   22   19   49 o   15.124   0.4643   2.4114   0.1312   2.2738   0.2265   2.4809   0.1609   14.685   0.7713   15.562   0.5171 -0.8765526 0.9285497 
1 1 1   22   19   50 o   6.8404   0.5960   0.4907   0.0804   0.4119   0.1040   0.6074   0.1266   6.1792   0.8418   7.5017   0.8440 -1.322553 1.192082 
1 1 1   22   19   51 o   3.1981   0.8691   0.1049   0.0777   0.1054   0.1029   0.1043   0.1184   3.1688   1.1934   3.2275   1.2638 -0.5868459E-01 1.738243 
1 1 1   22   19   52 f   3.9639   0.8715   0.1913   0.0758   0.1830   0.1007   0.2020   0.1153   3.8880   1.1867   4.0398   1.2767 -0.1518281 1.743015 
1 1 1   22   19   53 o   2.2212   0.7095  -0.0271   0.0677  -0.0414   0.0961  -0.0131   0.0954   2.1528   0.9852   2.2895   1.0214 -0.1366665 1.419082 
1 1 1   22   19   54 o   7.2651   0.4537   0.5591   0.0653   0.4997   0.0950   0.6125   0.0900   6.8669   0.6917   7.6633   0.5873 -0.7963724 0.9073437 
1 1 1   22   19   55 o   2.8487   0.7230   0.0801   0.0547   0.1223   0.0772   0.0373   0.0776   3.2633   1.0463   2.4341   0.9980 0.8291566 1.445962 
1 1 1   22   19   56 o   3.1058   0.6850   0.1069   0.0487   0.0714   0.0677   0.1448   0.0700   2.6706   0.9746   3.5411   0.9629 -0.8705039 1.369989 
1 1 1   22   19   57 o   2.5626   0.6748   0.0607   0.0464   0.0447   0.0626   0.0803   0.0693   2.3508   0.9192   2.7743   0.9881 -0.4235308 1.349555 
1 1 1   22   19   58 o   2.2393   0.6632   0.0198   0.0505   0.0420   0.0715  -0.0024   0.0714   2.4138   0.9698   2.0649   0.9050 0.3489273 1.326472 
1 1 1   22   19   59 o   2.2071   0.6351   0.0203   0.0466  -0.0235   0.0667   0.0621   0.0651   1.8608   0.8411   2.5534   0.9518 -0.6926012 1.270132 
1 1 1   22   19   60 o   2.0208   0.6069   0.0112   0.0428   0.0085   0.0612   0.0138   0.0599   2.0077   0.8582   2.0339   0.8584 -0.2616835E-01 1.213798 
1 1 1   22   20    0 o   61.274   0.7022   37.608   1.2163   37.608   1.2163   37.608   1.2163   61.274   0.9931   61.274   0.9931 0.000000 0.000000 
1 1 1   22   20    1 o   34.786   0.9876   12.129   0.6860   13.104   0.9871   11.219   0.9540   36.138   1.3658   33.433   1.4268 2.705090 1.975120 
1 1 1   22   20    2 o   36.080   1.0723   12.823   0.7541   14.154   1.2357   12.033   0.9518   37.529   1.6463   34.630   1.3742 2.899487 2.144530 
1 1 1   22   20    3 o   92.237   0.7128   85.161   1.3135   86.720   1.9099   83.762   1.8094   93.034   1.0265   91.440   0.9894 1.594231 1.425674 
1 1 1   22   20    4 o   46.390   0.8212   21.574   0.7619   21.628   1.0810   21.521   1.0741   46.447   1.1637   46.333   1.1591 0.1139717 1.642428 
1 1 1   22   20    5 o   52.130   0.8199   27.228   0.8544   26.728   1.1871   27.766   1.2307   51.635   1.1495   52.626   1.1693 -0.9912338 1.639702 
1 1 1   22   20    6 f   10.593   2.6619   1.0107   0.7101   1.1701   0.9306   0.7887   1.0985   10.939   3.6368   10.246   3.8880 0.6924362 5.323792 
1 1 1   22   20    7 o   11.812   2.4960   1.4450   0.6451   1.1129   0.9285   1.7549   0.8970   10.752   3.6328   12.871   3.4238 -2.119067 4.991954 
1 1 1   22   20    8 o   60.352   0.7371   36.505   0.8894   35.455   1.2537   37.569   1.2620   59.477   1.0540   61.227   1.0306 -1.749924 1.474112 
1 1 1   22   20    9 o   32.816   0.9807   10.802   0.6433   10.509   0.8913   11.121   0.9295   32.354   1.3774   33.279   1.3965 -0.9253845 1.961473 
1 1 1   22   20   10 o   41.659   0.8071   17.403   0.6720   17.359   0.9337   17.451   0.9680   41.606   1.1221   41.712   1.1603 -0.1062279 1.614168 
1 1 1   22   20   11 o   10.264   2.3518   1.0477   0.5580   1.2461   0.7736   0.8325   0.8056   10.957   3.2778   9.5703   3.3736 1.386798 4.703697 
1 1 1   22   20   12 o   28.711   1.1302   8.2969   0.6485   8.2293   0.9336   8.3600   0.9014   28.594   1.6324   28.828   1.5635 -0.2337990 2.260383 
1 1 1   22   20   13 o   23.797   1.2541   5.7043   0.5964   5.6062   0.8236   5.8125   0.8648   23.585   1.7459   24.009   1.8009 -0.4240398 2.508287 
1 1 1   22   20   14 o   8.0973   2.2724   0.3688   0.5527   0.5116   0.7633   0.2115   0.8014   8.4316   3.2288   7.7630   3.1985 0.6686320 4.544863 
1 1 1   22   20   15 o   34.112   0.8878   11.692   0.6049   11.770   0.8354   11.607   0.8769   34.236   1.2200   33.989   1.2900 0.2465820 1.775554 
1 1 1   22   20   16 o   20.276   1.3512   4.1858   0.5437   4.6254   0.7538   3.7092   0.7850   21.410   1.7605   19.142   2.0504 2.267817 2.702435 
1 1 1   22   20   17 o   30.753   0.9255   9.5410   0.5668   9.9852   0.7781   9.0390   0.8272   31.527   1.2341   29.979   1.3797 1.548105 1.851065 
1 1 1   22   20   18 o   53.615   0.6607   28.850   0.7079   29.748   0.9917   27.917   1.0107   54.471   0.9103   52.760   0.9579 1.710575 1.321403 
1 1 1   22   20   19 o   21.960   1.1142   4.8811   0.4862   5.0514   0.6587   4.6772   0.7208   22.394   1.4706   21.526   1.6743 0.8682156 2.228440 
1 1 1   22   20   20 o   31.840   0.8015   10.149   0.5093   9.6451   0.6929   10.742   0.7512   30.985   1.1180   32.695   1.1488 -1.709652 1.603059 
1 1 1   22   20   21 o   23.038   1.0259   5.3991   0.4686   5.9110   0.6439   4.8229   0.6832   24.224   1.3290   21.851   1.5633 2.373152 2.051892 
1 1 1   22   20   22 o   30.621   0.7693   9.4288   0.4696   9.4453   0.6394   9.4094   0.6920   30.657   1.0429   30.586   1.1312 0.7168007E-01 1.538558 
1 1 1   22   20   23 o   15.237   1.3414   2.3977   0.4025   2.7000   0.5491   2.0466   0.5916   16.319   1.6823   14.155   2.0899 2.163826 2.682847 
1 1 1   22   20   24 o   17.182   1.1408   2.9861   0.3907   2.9191   0.5284   3.0669   0.5802   16.978   1.5561   17.386   1.6685 -0.4080849 2.281579 
1 1 1   22   20   25 o   5.7717   1.7433  -0.0353   0.3673   0.2038   0.5099  -0.2934   0.5297   6.3794   2.5782   5.1639   2.3472 1.215457 3.486649 
1 1 1   22   20   26 o   15.144   1.2079   2.3838   0.3567   2.9053   0.4962   1.8264   0.5130   16.929   1.4656   13.358   1.9203 3.571238 2.415719 
1 1 1   22   20   27 o   32.975   0.6017   10.929   0.3967   10.901   0.5543   10.957   0.5680   32.934   0.8415   33.015   0.8602 -0.8092117E-01 1.203325 
1 1 1   22   20   28 o   14.722   1.0910   2.2005   0.3205   2.1080   0.4362   2.3089   0.4725   14.391   1.5156   15.052   1.5696 -0.6605415 2.181938 
1 1 1   22   20   29 o   9.6319   1.6154   1.0145   0.3075   1.1503   0.4213   0.8598   0.4497   10.361   2.1065   8.9031   2.4497 1.457740 3.230879 
1 1 1   22   20   30 o   15.697   1.0161   2.4585   0.3152   2.1819   0.4088   2.8637   0.4948   14.640   1.3962   16.755   1.4766 -2.114564 2.032159 
1 1 1   22   20   31 o   7.1562   1.6785   0.5271   0.2819   0.5967   0.3731   0.4344   0.4304   7.4809   2.2841   6.8315   2.4600 0.6494699 3.356904 
1 1 1   22   20   32 f   26.315   0.5724   6.9304   0.2995   6.5491   0.3990   7.4230   0.4535   25.498   0.7824   27.132   0.8356 -1.633995 1.144722 
1 1 1   22   20   33 f   19.028   0.7019   3.6728   0.2657   3.7112   0.3587   3.6262   0.3954   19.152   0.9365   18.905   1.0457 0.2478752 1.403749 
1 1 1   22   20   34 o   11.210   1.1388   1.3012   0.2549   1.2052   0.3521   1.4069   0.3695   10.771   1.6348   11.650   1.5860 -0.8794498 2.277656 
1 1 1   22   20   35 o   6.3344   1.4739   0.3648   0.2268   0.1542   0.2969   0.6593   0.3513   4.9624   1.9832   7.7065   2.1809 -2.744026 2.947748 
1 1 1   22   20   36 o   15.531   0.7440   2.4657   0.2296   2.5037   0.3093   2.4191   0.3428   15.684   0.9861   15.379   1.1144 0.3045692 1.488029 
1 1 1   22   20   37 o   10.091   1.1443   1.0740   0.2190   1.0367   0.2770   1.1364   0.3579   9.9885   1.3864   10.194   1.8210 -0.2058001 2.288675 
1 1 1   22   20   38 o   10.035   0.9993   1.0897   0.1902   1.2763   0.2593   0.8724   0.2798   11.120   1.1661   8.9490   1.6231 2.171152 1.998588 
1 1 1   22   20   39 o   7.8888   1.1150   0.6837   0.1690   0.6656   0.2270   0.7061   0.2530   7.7987   1.5091   7.9788   1.6418 -0.1801353 2.230010 
1 1 1   22   20   40 o   21.017   0.4271   4.4422   0.1749   4.3501   0.2224   4.5914   0.2832   20.760   0.5356   21.275   0.6655 -0.5144138 0.8542933 
1 1 1   22   20   41 o   9.8478   0.7997   1.0209   0.1566   1.0898   0.2157   0.9442   0.2277   10.230   1.0540   9.4656   1.2029 0.7645340 1.599383 
1 1 1   22   20   42 o   4.1831   1.1554   0.1400   0.1443   0.2112   0.1864   0.0336   0.2279   4.5366   1.6205   3.8296   1.6473 0.7069430 2.310740 
1 1 1   22   20   43 o   4.7660   1.1930   0.2255   0.1523   0.3730   0.2146   0.0761   0.2161   5.6287   1.7350   3.9032   1.6380 1.725479 2.386034 
1 1 1   22   20   44 f   11.390   0.6282   1.3527   0.1425   1.1958   0.1975   1.5234   0.2059   10.682   0.9243   12.099   0.8509 -1.416855 1.256366 
1 1 1   22   20   45 o   7.6389   0.7483   0.6270   0.1133   0.6471   0.1521   0.6020   0.1697   7.8156   0.9728   7.4621   1.1372 0.3534231 1.496520 
1 1 1   22   20   46 o   3.0635   0.9102  -0.0023   0.1054   0.1301   0.1421  -0.1642   0.1572   3.6834   1.3982   2.4436   1.1657 1.239870 1.820394 
1 1 1   22   20   47 o   7.5214   0.6350   0.6190   0.0921   0.6787   0.1199   0.5331   0.1439   8.0502   0.7448   6.9926   1.0287 1.057580 1.270043 
1 1 1   22   20   48 o   6.7347   0.6445   0.4936   0.0852   0.4991   0.1111   0.4857   0.1328   6.8354   0.8125   6.6341   1.0008 0.2013636 1.289091 
1 1 1   22   20   49 o   5.3866   0.7937   0.3477   0.0838   0.4087   0.1141   0.2763   0.1235   6.0671   0.9401   4.7060   1.2790 1.361005 1.587319 
1 1 1   22   20   50 o   2.9549   0.8386   0.0727   0.0750   0.0531   0.0994   0.0985   0.1143   2.7443   1.1280   3.1654   1.2412 -0.4211204 1.677146 
1 1 1   22   20   51 o   3.3152   0.7793   0.1054   0.0676   0.0160   0.0911   0.2148   0.1009   2.4164   1.0405   4.2139   1.1605 -1.797487 1.558663 
1 1 1   22   20   52 o   4.8530   0.6835   0.2715   0.0632   0.2882   0.0810   0.2455   0.1011   5.1740   0.7830   4.5320   1.1204 0.6420403 1.366922 
1 1 1   22   20   53 o   2.1728   0.6778  -0.0052   0.0575  -0.0015   0.0787  -0.0095   0.0843   2.1633   0.9491   2.1823   0.9678 -0.1907563E-01 1.355505 
1 1 1   22   20   54 o   2.6924   0.7238   0.0681   0.0539   0.0638   0.0765   0.0723   0.0761   2.6522   1.0202   2.7325   1.0270 -0.8037567E-01 1.447564 
1 1 1   22   20   55 o   3.4637   0.6633   0.1380   0.0473   0.1507   0.0661   0.1247   0.0676   3.6312   0.9106   3.2961   0.9647 0.3350589 1.326531 
1 1 1   22   20   56 o   2.6820   0.6817   0.0730   0.0466   0.0672   0.0630   0.0799   0.0692   2.5944   0.9404   2.7695   0.9872 -0.1751444 1.363401 
1 1 1   22   20   57 o   2.5148   0.6600   0.0576   0.0437   0.0447   0.0562   0.0771   0.0693   2.2894   0.8765   2.7401   0.9870 -0.4507353 1.319986 
1 1 1   22   20   58 o   5.9685   0.2337   0.3297   0.0245   0.2991   0.0281   0.4293   0.0506   5.4463   0.2575   6.4906   0.3900 -1.044356 0.4673424 
1 1 1   22   20   59 o   2.3858   0.6388   0.0510   0.0419   0.0502   0.0597   0.0517   0.0587   2.3815   0.9055   2.3902   0.9013 -0.8686781E-02 1.277595 
1 1 1   22   21    0 o   6.0766   2.5521   0.4361   0.7487   0.4361   0.7487   0.4361   0.7487   6.0766   3.6092   6.0766   3.6092 0.000000 0.000000 
1 1 1   22   21    1 o   33.129   0.9441   11.032   0.6242   10.910   0.9102   11.140   0.8577   32.951   1.3811   33.307   1.2875 -0.3560486 1.888146 
1 1 1   22   21    2 o   22.244   1.2876   5.0080   0.5703   4.5059   0.8113   5.4985   0.8019   21.128   1.9200   23.361   1.7162 -2.233332 2.575253 
1 1 1   22   21    3 o   23.524   1.2594   5.5628   0.5916   5.9913   0.8622   5.1816   0.8132   24.379   1.7684   22.669   1.7937 1.709795 2.518796 
1 1 1   22   21    4 o   32.301   0.9477   10.523   0.6098   11.190   0.8445   9.7973   0.8814   33.382   1.2650   31.219   1.4116 2.162691 1.895463 
1 1 1   22   21    5 o   18.209   1.5835   3.3614   0.5722   2.8379   0.7947   3.9253   0.8247   16.721   2.3763   19.698   2.0935 -2.976875 3.166910 
1 1 1   22   21    6 o   14.269   2.1155   2.1753   0.5904   2.5031   0.7916   1.7645   0.8863   15.686   2.5233   12.852   3.3963 2.834258 4.231089 
1 1 1   22   21    7 o   12.895   2.1903   1.7717   0.5637   1.3705   0.7886   2.1907   0.8060   11.399   3.2812   14.390   2.9023 -2.991143 4.380622 
1 1 1   22   21    8 o   30.513   0.9532   9.3489   0.5812   8.8344   0.8093   9.8967   0.8352   29.645   1.3651   31.380   1.3308 -1.735773 1.906388 
1 1 1   22   21    9 o   52.994   0.7136   28.143   0.7560   28.948   1.0890   27.394   1.0503   53.724   1.0135   52.263   1.0049 1.460415 1.427189 
1 1 1   22   21   10 o   30.218   1.0056   9.1860   0.6076   9.4656   0.8622   8.9102   0.8563   30.677   1.4052   29.759   1.4388 0.9178429 2.011130 
1 1 1   22   21   11 o   7.8851   2.2356   0.2756   0.5497   0.5975   0.7788  -0.0440   0.7760   8.7307   3.2844   7.0394   3.0337 1.691309 4.471150 
1 1 1   22   21   12 o   30.267   0.9884   9.2244   0.5967   9.0982   0.8740   9.3345   0.8165   30.065   1.4535   30.468   1.3399 -0.4027290 1.976896 
1 1 1   22   21   13 o   28.818   0.8906   8.3487   0.5123   8.3807   0.7036   8.3125   0.7473   28.881   1.2181   28.754   1.2995 0.1271267 1.781161 
1 1 1   22   21   14 o   41.234   0.6801   17.065   0.5605   17.450   0.7847   16.665   0.8010   41.711   0.9407   40.757   0.9826 0.9537888 1.360292 
1 1 1   22   21   15 o   44.756   0.6441   20.113   0.5757   20.595   0.7986   19.592   0.8306   45.318   0.8811   44.193   0.9398 1.125751 1.288204 
1 1 1   22   21   16 o   23.310   1.0144   5.4594   0.4718   5.2294   0.6415   5.7305   0.6964   22.780   1.4081   23.840   1.4606 -1.059574 2.028840 
1 1 1   22   21   17 o   27.523   0.8650   7.5769   0.4747   6.9454   0.6430   8.3335   0.7038   26.271   1.2237   28.776   1.2229 -2.505836 1.730036 
1 1 1   22   21   18 o   48.680   0.6766   23.801   0.6557   23.754   0.9743   23.840   0.8865   48.625   1.0019   48.734   0.9095 -0.1085052 1.353122 
1 1 1   22   21   19 o   45.912   0.6351   21.163   0.5831   21.219   0.8198   21.107   0.8295   45.974   0.8916   45.851   0.9046 0.1239204 1.270116 
1 1 1   22   21   20 o   17.636   1.2277   3.1646   0.4315   3.2419   0.5907   3.0761   0.6319   17.880   1.6519   17.392   1.8166 0.4883957 2.455399 
1 1 1   22   21   21 o   18.694   1.1126   3.5526   0.4147   3.7361   0.5746   3.3532   0.5990   19.211   1.4956   18.176   1.6476 1.034611 2.225199 
1 1 1   22   21   22 o   40.143   0.6068   16.166   0.4865   15.817   0.6679   16.560   0.7102   39.686   0.8415   40.601   0.8745 -0.9155159 1.213686 
1 1 1   22   21   23 o   21.439   0.9015   4.6348   0.3859   4.4545   0.5280   4.8416   0.5655   20.996   1.2574   21.883   1.2921 -0.8869305 1.802975 
1 1 1   22   21   24 o   21.899   0.8716   4.8582   0.3808   5.0266   0.5264   4.6735   0.5515   22.308   1.1799   21.490   1.2832 0.8173847 1.743181 
1 1 1   22   21   25 o   25.295   0.7179   6.4391   0.3617   6.3331   0.4883   6.5680   0.5385   25.073   0.9737   25.517   1.0553 -0.4444199 1.435839 
1 1 1   22   21   26 o   14.768   1.1218   2.2186   0.3307   2.0770   0.4515   2.3823   0.4856   14.262   1.5830   15.273   1.5899 -1.010946 2.243575 
1 1 1   22   21   27 o   13.455   1.2101   1.8871   0.3199   2.0712   0.4292   1.6568   0.4799   14.245   1.5064   12.666   1.8943 1.579104 2.420257 
1 1 1   22   21   28 o   31.782   0.5674   10.118   0.3585   9.7445   0.4779   10.598   0.5422   31.124   0.7678   32.441   0.8357 -1.317171 1.134827 
1 1 1   22   21   29 o   18.663   0.8120   3.5487   0.3006   3.6453   0.4033   3.4280   0.4508   18.970   1.0629   18.357   1.2280 0.6134262 1.624094 
1 1 1   22   21   30 o   23.328   0.6469   5.4129   0.2970   5.0382   0.3822   5.9847   0.4721   22.341   0.8554   24.316   0.9707 -1.975378 1.293820 
1 1 1   22   21   31 o   11.559   1.1836   1.4404   0.2585   1.7284   0.3543   1.1123   0.3781   12.979   1.3649   10.139   1.9340 2.840231 2.367150 
1 1 1   22   21   32 o   7.5855   1.5431   0.6368   0.2467   0.6749   0.3314   0.5895   0.3694   7.8197   2.0817   7.3514   2.2785 0.4683948 3.086292 
1 1 1   22   21   33 o   6.9581   1.5004   0.5304   0.2274   0.5543   0.3058   0.5009   0.3402   7.0961   2.0436   6.8202   2.1974 0.2759132 3.000846 
1 1 1   22   21   34 o   8.4453   1.3181   0.7836   0.2164   0.7395   0.2957   0.8346   0.3177   8.1914   1.8486   8.6993   1.8794 -0.5079174 2.636174 
1 1 1   22   21   35 f   5.1176   1.3707   0.2235   0.1925   0.2438   0.2593   0.1986   0.2873   5.1692   1.9048   5.0659   1.9715 0.1033750 2.741371 
1 1 1   22   21   36 o   22.893   0.4426   5.2888   0.2008   5.2710   0.2667   5.3120   0.3053   22.863   0.5832   22.923   0.6659 -0.5990028E-01 0.8852072 
1 1 1   22   21   37 o   15.240   0.6233   2.3713   0.1897   2.4424   0.2781   2.3094   0.2593   15.446   0.9003   15.034   0.8623 0.4120245 1.246645 
1 1 1   22   21   38 o   9.8086   0.8439   1.0245   0.1622   1.1921   0.2229   0.8360   0.2364   10.729   1.0389   8.8880   1.3301 1.841204 1.687752 
1 1 1   22   21   39 o   4.7509   1.1924   0.1922   0.1524   0.0377   0.2052   0.3820   0.2274   3.7158   1.5794   5.7861   1.7869 -2.070222 2.384799 
1 1 1   22   21   40 o   10.851   0.7095   1.2448   0.1516   1.3762   0.2057   1.0883   0.2244   11.534   0.8917   10.167   1.1038 1.366645 1.418941 
1 1 1   22   21   41 o   8.0898   0.8228   0.6951   0.1328   0.6512   0.1807   0.7467   0.1959   7.8168   1.1558   8.3629   1.1714 -0.5460734 1.645645 
1 1 1   22   21   42 o   9.3489   0.6916   0.9234   0.1285   0.9522   0.1740   0.8890   0.1905   9.5402   0.9121   9.1575   1.0399 0.3826551 1.383210 
1 1 1   22   21   43 o   4.7489   1.1102   0.2627   0.1268   0.3254   0.1664   0.1758   0.1958   5.2554   1.5054   4.2424   1.6323 1.013012 2.220489 
1 1 1   22   21   44 o   6.5996   0.9158   0.4985   0.1166   0.4560   0.1643   0.5417   0.1655   6.2752   1.3480   6.9241   1.2401 -0.6488662 1.831620 
1 1 1   22   21   45 o   6.8718   0.8162   0.5340   0.1081   0.6065   0.1500   0.4559   0.1557   7.4860   1.0022   6.2577   1.2885 1.228302 1.632365 
1 1 1   22   21   46 o   4.8650   0.9698   0.2886   0.0993   0.2369   0.1366   0.3465   0.1445   4.4022   1.3897   5.3279   1.3531 -0.9256492 1.939650 
1 1 1   22   21   47 o   3.3764   0.9315   0.1155   0.0911   0.0965   0.1273   0.1356   0.1305   3.2338   1.2958   3.5191   1.3386 -0.2852931 1.863046 
1 1 1   22   21   48 o   3.3323   0.8636   0.1167   0.0762   0.0750   0.1022   0.1690   0.1144   2.9235   1.1649   3.7410   1.2752 -0.8174088 1.727122 
1 1 1   22   21   49 o   5.9874   0.5878   0.3895   0.0704   0.3944   0.0985   0.3844   0.1005   6.0342   0.8161   5.9406   0.8460 0.9367609E-01 1.175511 
1 1 1   22   21   50 o   2.1840   0.7009  -0.0319   0.0665  -0.0455   0.0907  -0.0161   0.0980   2.0668   0.9505   2.3011   1.0304 -0.2342019 1.401840 
1 1 1   22   21   51 o   2.0772   0.6685  -0.0351   0.0611  -0.0531   0.0837  -0.0145   0.0895   1.9406   0.9005   2.2139   0.9883 -0.2733451 1.336989 
1 1 1   22   21   52 o   6.5418   0.4241   0.4481   0.0538   0.4511   0.0683   0.4431   0.0871   6.6074   0.5170   6.4761   0.6725 0.1312222 0.8482718 
1 1 1   22   21   53 o   3.2674   0.6970   0.1197   0.0502   0.0883   0.0681   0.1570   0.0742   2.8579   0.9833   3.6769   0.9881 -0.8190417 1.393991 
1 1 1   22   21   54 o   2.2363   0.6446   0.0282   0.0465   0.0500   0.0632   0.0026   0.0686   2.4101   0.9275   2.0624   0.8955 0.3477390 1.289209 
1 1 1   22   21   55 o   2.5321   0.6549   0.0619   0.0437   0.0475   0.0615   0.0765   0.0621   2.3687   0.9140   2.6955   0.9381 -0.3268166 1.309740 
1 1 1   22   21   56 o   2.3983   0.6188   0.0514   0.0403   0.0202   0.0574   0.0818   0.0566   2.0571   0.8523   2.7396   0.8972 -0.6825178 1.237505 
1 1 1   22   21   57 o   2.5970   0.6430   0.0619   0.0450   0.0109   0.0643   0.1109   0.0630   2.0689   0.8820   3.1251   0.9359 -1.056215 1.286033 
1 1 1   22   21   58 o   2.7532   0.6588   0.0770   0.0476   0.0175   0.0716   0.1241   0.0637   2.2114   0.9361   3.2950   0.9272 -1.083626 1.317559 
1 1 1   22   22    0 o   27.502   1.0032   7.6476   0.7759   7.6476   0.7759   7.6476   0.7759   27.502   1.4187   27.502   1.4187 0.000000 0.000000 
1 1 1   22   22    1 o   43.672   0.6892   19.133   0.6018   18.736   0.8524   19.529   0.8498   43.218   0.9862   44.126   0.9629 -0.9077911 1.378309 
1 1 1   22   22    2 o   35.997   0.7653   13.004   0.5509   13.273   0.7846   12.742   0.7737   36.365   1.0788   35.629   1.0858 0.7359314 1.530592 
1 1 1   22   22    3 o   8.5973   2.1694   0.6592   0.4726   0.5673   0.6695   0.7503   0.6671   8.2818   3.0590   8.9129   3.0769 -0.6311283 4.338766 
1 1 1   22   22    4 o   11.421   2.1610   1.3900   0.5018   1.3841   0.6791   1.3971   0.7447   11.391   2.9559   11.451   3.1532 -0.6051350E-01 4.322078 
1 1 1   22   22    5 o   15.318   1.6115   2.3989   0.4911   2.5696   0.6785   2.2111   0.7118   15.910   2.1325   14.727   2.4167 1.182766 3.223009 
1 1 1   22   22    6 f   15.756   1.5303   2.5194   0.4815   2.4735   0.6610   2.5713   0.7028   15.608   2.1176   15.903   2.2097 -0.2948475 3.060525 
1 1 1   22   22    7 o   25.437   1.0547   6.5471   0.5259   6.6586   0.6827   6.3843   0.8247   25.725   1.3268   25.148   1.6398 0.5763950 2.109343 
1 1 1   22   22    8 o   31.000   0.8348   9.6590   0.5172   9.6530   0.7171   9.6655   0.7466   30.993   1.1569   31.007   1.2038 -0.1386833E-01 1.669653 
1 1 1   22   22    9 o   22.300   1.1196   5.0232   0.4991   5.1336   0.7006   4.9093   0.7113   22.554   1.5532   22.047   1.6130 0.5062485 2.239249 
1 1 1   22   22   10 o   28.226   0.9031   8.0196   0.5098   7.9242   0.7207   8.1150   0.7212   28.057   1.2843   28.395   1.2699 -0.3378277 1.806111 
1 1 1   22   22   11 o   28.150   0.8945   7.9789   0.5030   7.4823   0.7063   8.4900   0.7166   27.256   1.2956   29.043   1.2336 -1.787193 1.788940 
1 1 1   22   22   12 o   21.254   1.1455   4.5603   0.4863   4.8448   0.7067   4.3044   0.6703   21.883   1.6148   20.625   1.6250 1.257948 2.290928 
1 1 1   22   22   13 o   23.238   1.0663   5.4601   0.4952   5.4019   0.7125   5.5145   0.6887   23.113   1.5414   23.363   1.4739 -0.2507534 2.132679 
1 1 1   22   22   14 o   45.386   0.6522   20.658   0.5917   21.577   0.8548   19.813   0.8198   46.354   0.9220   44.419   0.9228 1.934822 1.304464 
1 1 1   22   22   15 o   8.7203   2.1232   0.7341   0.4508   0.8370   0.6385   0.6319   0.6366   9.1018   3.0125   8.3388   2.9928 0.7630548 4.246386 
1 1 1   22   22   16 o   8.1128   2.0375   0.6062   0.4154   0.6539   0.6100   0.5649   0.5673   8.3355   2.9358   7.8901   2.8260 0.4454107 4.074974 
1 1 1   22   22   17 o   21.566   0.9150   4.7017   0.3937   4.7992   0.5413   4.5923   0.5736   21.812   1.2409   21.320   1.3451 0.4915733 1.830063 
1 1 1   22   22   18 o   29.036   0.7270   8.5154   0.4207   9.0562   0.5842   7.9329   0.6062   30.006   0.9734   28.065   1.0801 1.941341 1.453985 
1 1 1   22   22   19 o   53.590   0.5153   28.824   0.5520   28.978   0.7707   28.662   0.7910   53.740   0.7171   53.440   0.7401 0.2997971 1.030507 
1 1 1   22   22   20 o   28.284   0.6846   8.0552   0.3865   8.0761   0.5301   8.0314   0.5646   28.330   0.9356   28.239   0.9997 0.9101868E-01 1.369238 
1 1 1   22   22   21 o   18.342   0.9295   3.4225   0.3394   3.5919   0.4655   3.2303   0.4957   18.843   1.2353   17.842   1.3893 1.000748 1.859077 
1 1 1   22   22   22 o   50.745   0.4854   25.856   0.4925   26.171   0.6911   25.530   0.7019   51.062   0.6767   50.428   0.6960 0.6344070 0.9707335 
1 1 1   22   22   23 o   13.419   1.2115   1.8886   0.3171   2.2325   0.4342   1.4953   0.4643   14.804   1.4664   12.035   1.9289 2.768772 2.423043 
1 1 1   22   22   24 o   5.3501   1.6386  -0.1230   0.3332  -0.3905   0.4459   0.2153   0.5015   4.3989   2.0553   6.3012   2.5527 -1.902363 3.277269 
1 1 1   22   22   25 o   38.054   0.5532   14.514   0.4192   13.990   0.5627   15.167   0.6282   37.294   0.7544   38.814   0.8093 -1.520531 1.106405 
1 1 1   22   22   26 o   15.345   1.0828   2.4195   0.3320   2.3025   0.4684   2.5377   0.4708   14.963   1.5651   15.727   1.4967 -0.7643681 2.165609 
1 1 1   22   22   27 o   24.884   0.6511   6.2927   0.3219   6.6180   0.4381   5.9114   0.4744   25.605   0.8555   24.164   0.9817 1.441210 1.302200 
1 1 1   22   22   28 o   18.455   0.8360   3.4993   0.3045   3.6742   0.4060   3.2743   0.4605   19.018   1.0674   17.891   1.2869 1.127863 1.671968 
1 1 1   22   22   29 o   17.844   0.8300   3.2304   0.2927   3.1300   0.3827   3.3718   0.4541   17.537   1.0912   18.152   1.2510 -0.6151314 1.660012 
1 1 1   22   22   30 o   25.908   0.5612   6.7515   0.2883   6.5579   0.3812   7.0103   0.4407   25.491   0.7476   26.325   0.8370 -0.8339767 1.122315 
1 1 1   22   22   31 o   12.973   0.8598   1.7200   0.2220   1.6450   0.2975   1.8144   0.3336   12.667   1.1744   13.279   1.2561 -0.6127119 1.719574 
1 1 1   22   22   32 o   12.370   0.8337   1.5605   0.2046   1.4822   0.2702   1.6658   0.3132   12.024   1.1238   12.715   1.2317 -0.6917839 1.667348 
1 1 1   22   22   33 o   9.9309   1.2055   1.0551   0.2271   1.1035   0.3696   1.0258   0.2879   9.9659   1.9229   9.8959   1.4544 0.7006359E-01 2.410968 
1 1 1   22   22   34 o   14.813   0.6434   2.2426   0.1899   2.2448   0.2575   2.2399   0.2811   14.835   0.8677   14.790   0.9503 0.4498672E-01 1.286845 
1 1 1   22   22   35 o   6.2861   1.2987   0.4501   0.1743   0.4955   0.2374   0.3969   0.2567   6.6113   1.7627   5.9608   1.9076 0.6505632 2.597327 
1 1 1   22   22   36 o   6.6715   1.2237   0.5134   0.1656   0.5770   0.2237   0.4362   0.2465   7.1677   1.6013   6.1752   1.8508 0.9925079 2.447339 
1 1 1   22   22   37 o   14.569   0.5350   2.1730   0.1549   2.2022   0.2085   2.1371   0.2314   14.698   0.7092   14.440   0.8013 0.2571945 1.070096 
1 1 1   22   22   38 o   12.537   0.5949   1.6538   0.1459   1.8757   0.1968   1.3833   0.2173   13.538   0.7270   11.537   0.9419 2.001375 1.189847 
1 1 1   22   22   39 o   5.1222   1.1802   0.2995   0.1393   0.3353   0.1979   0.2642   0.1962   5.3700   1.6683   4.8745   1.6698 0.4955311 2.360444 
1 1 1   22   22   40 o   7.4645   0.8741   0.6187   0.1254   0.6789   0.1699   0.5469   0.1858   7.9904   1.0633   6.9386   1.3876 1.051764 1.748133 
1 1 1   22   22   41 o   16.343   0.3808   2.6971   0.1183   2.6492   0.1457   2.7901   0.2028   16.175   0.4504   16.512   0.6143 -0.3367081 0.7616978 
1 1 1   22   22   42 o   9.9640   0.5507   1.0074   0.1074   0.9121   0.1361   1.1649   0.1749   9.3818   0.7251   10.546   0.8290 -1.164383 1.101342 
1 1 1   22   22   43 o   3.1235   0.9211   0.0394   0.0980  -0.0254   0.1338   0.1144   0.1440   2.6954   1.2057   3.5517   1.3929 -0.8563499 1.842260 
1 1 1   22   22   44 o   4.7906   0.9005   0.2795   0.0893   0.3292   0.1205   0.2190   0.1329   5.3185   1.1648   4.2628   1.3735 1.055686 1.800957 
1 1 1   22   22   45 o   9.5211   0.5289   0.9643   0.1007   0.9847   0.1450   0.9453   0.1399   9.6137   0.7541   9.4285   0.7417 0.1851883 1.057713 
1 1 1   22   22   46 o   3.4180   0.8756   0.1239   0.0821   0.1967   0.1145   0.0472   0.1176   3.9921   1.2739   2.8439   1.2016 1.148212 1.751210 
1 1 1   22   22   47 o   3.9313   0.8572   0.1917   0.0759   0.2249   0.0987   0.1436   0.1189   4.3305   1.1280   3.5321   1.2909 0.7983980 1.714339 
1 1 1   22   22   48 o   2.7173   0.8107   0.0404   0.0755   0.0423   0.1058   0.0384   0.1078   2.7220   1.1445   2.7127   1.1485 0.9262323E-02 1.621374 
1 1 1   22   22   49 o   3.1858   0.8173   0.0838   0.0709   0.1956   0.1132   0.0118   0.0909   3.9841   1.2662   2.3874   1.0337 1.596709 1.634585 
1 1 1   22   22   50 o   2.3598   0.7081   0.0173   0.0584  -0.0059   0.0790   0.0452   0.0867   2.1395   0.9442   2.5801   1.0556 -0.4406521 1.416288 
1 1 1   22   22   51 o   3.3588   0.7244   0.1301   0.0531   0.1184   0.0734   0.1429   0.0769   3.2159   1.0190   3.5018   1.0298 -0.2858689 1.448738 
1 1 1   22   22   52 o   2.6123   0.7012   0.0627   0.0514   0.0815   0.0681   0.0377   0.0783   2.7808   0.9807   2.4439   1.0023 0.3368506 1.402314 
1 1 1   22   22   53 o   1.9896   0.6200  -0.0076   0.0482   0.0043   0.0690  -0.0189   0.0673   2.0812   0.9010   1.8980   0.8519 0.1832771 1.240018 
1 1 1   22   22   54 o   2.3313   0.6389   0.0382   0.0445   0.0746   0.0636   0.0031   0.0623   2.6812   0.9478   1.9813   0.8569 0.6998681 1.277732 
1 1 1   22   22   55 o   3.5493   0.5197   0.1348   0.0363   0.1033   0.0488   0.1739   0.0544   3.0406   0.7943   4.0581   0.6703 -1.017464 1.039337 
1 1 1   22   22   56 o   2.4333   0.6141   0.0585   0.0391   0.0790   0.0508   0.0286   0.0612   2.6848   0.8473   2.1818   0.8891 0.5030165 1.228177 
1 1 1   22   23    0 o   10.043   2.3101   1.3027   0.5786   1.3027   0.5786   1.3027   0.5786   10.043   3.2669   10.043   3.2669 0.000000 0.000000 
1 1 1   22   23    1 o   27.280   0.8620   7.4649   0.4692   7.0580   0.6379   7.9449   0.6927   26.475   1.2046   28.085   1.2333 -1.609655 1.723981 
1 1 1   22   23    2 o   22.775   0.9741   5.2349   0.4436   5.2962   0.6239   5.1723   0.6309   22.912   1.3616   22.638   1.3935 0.2743320 1.948256 
1 1 1   22   23    3 o   11.959   1.8414   1.5588   0.4374   1.9662   0.5922   1.0698   0.6488   13.870   2.1346   10.047   3.0011 3.823752 3.682815 
1 1 1   22   23    4 f   25.096   0.9222   6.3497   0.4629   6.2415   0.6506   6.4606   0.6586   24.879   1.3075   25.313   1.3009 -0.4339752 1.844445 
1 1 1   22   23    5 o   36.999   0.6750   13.744   0.4993   13.492   0.6964   14.012   0.7164   36.649   0.9500   37.348   0.9591 -0.6981812 1.349935 
1 1 1   22   23    6 o   30.332   0.7565   9.2389   0.4586   8.8701   0.6338   9.6439   0.6643   29.698   1.0671   30.966   1.0726 -1.267414 1.513057 
1 1 1   22   23    7 o   9.8135   1.9752   1.0283   0.4058   1.0304   0.5579   1.0259   0.5912   9.8145   2.7392   9.8125   2.8465 0.2014160E-02 3.950420 
1 1 1   22   23    8 o   16.130   1.3281   2.6698   0.4242   2.8363   0.5734   2.4684   0.6305   16.714   1.7154   15.546   2.0280 1.167990 2.656216 
1 1 1   22   23    9 o   7.0400   1.9339   0.3195   0.3938   0.1577   0.5391   0.5046   0.5767   6.3843   2.6258   7.6956   2.8398 -1.311319 3.867711 
1 1 1   22   23   10 o   30.516   0.7259   9.3660   0.4428   9.3448   0.6162   9.3886   0.6368   30.483   1.0107   30.549   1.0423 -0.6601143E-01 1.451813 
1 1 1   22   23   11 o   7.1554   1.8616   0.3511   0.3822   0.7508   0.5275  -0.0907   0.5546   8.5385   2.7347   5.7724   2.5264 2.766052 3.723104 
1 1 1   22   23   12 f   8.0653   1.9680   0.6257   0.3876   0.5242   0.5457   0.7292   0.5507   7.6516   2.7685   8.4791   2.7978 -0.8275118 3.936022 
1 1 1   22   23   13 o   47.547   0.5675   22.701   0.5395   22.183   0.7609   23.224   0.7652   47.001   0.8095   48.094   0.7955 -1.092869 1.134915 
1 1 1   22   23   14 o   19.831   0.9916   3.9924   0.3926   4.2039   0.5497   3.7722   0.5608   20.378   1.3487   19.285   1.4541 1.093643 1.983288 
1 1 1   22   23   15 o   22.452   0.8722   5.0958   0.3916   5.0958   0.5493   5.0957   0.5584   22.454   1.2232   22.450   1.2436 0.4211426E-02 1.744391 
1 1 1   22   23   16 o   20.038   0.9533   4.0471   0.3787   3.9036   0.4998   4.2405   0.5803   19.638   1.2725   20.438   1.4197 -0.7995644 1.906518 
1 1 1   22   23   17 o   15.756   1.2183   2.5403   0.3839   2.5822   0.5485   2.5001   0.5374   15.883   1.7267   15.630   1.7192 0.2529469 2.436672 
1 1 1   22   23   18 o   6.5161   1.8367   0.2617   0.3605   0.2166   0.5127   0.3059   0.5071   6.3781   2.5821   6.6541   2.6128 -0.2759309 3.673476 
1 1 1   22   23   19 o   30.044   0.6688   9.1006   0.4015   8.5801   0.5653   9.6302   0.5702   29.172   0.9690   30.917   0.9222 -1.745497 1.337668 
1 1 1   22   23   20 o   20.109   0.9153   4.1236   0.3665   3.7762   0.5261   4.4513   0.5110   19.265   1.3653   20.953   1.2193 -1.687828 1.830527 
1 1 1   22   23   21 o   9.2934   1.6454   0.9293   0.3088   0.6988   0.4182   1.2057   0.4579   8.0542   2.4100   10.533   2.2407 -2.478335 3.290735 
1 1 1   22   23   22 o   9.7887   1.5410   1.0487   0.2930   1.0908   0.3949   0.9972   0.4372   10.053   2.0352   9.5248   2.3144 0.5278130 3.081956 
1 1 1   22   23   23 f   10.113   1.5345   1.0776   0.2986   0.8534   0.3853   1.4143   0.4722   8.8132   2.1924   11.414   2.1475 -2.600554 3.068985 
1 1 1   22   23   24 o   17.185   0.8465   3.0214   0.2875   3.0918   0.3810   2.9284   0.4380   17.446   1.0919   16.925   1.2939 0.5203629 1.693050 
1 1 1   22   23   25 o   8.9941   1.5570   0.9008   0.2777   0.9580   0.3765   0.8326   0.4113   9.3428   2.0696   8.6454   2.3268 0.6973791 3.114074 
1 1 1   22   23   26 o   5.3129   1.5554   0.1235   0.2692   0.1340   0.3633   0.1107   0.4008   5.2550   2.1574   5.3709   2.2410 -0.1158614 3.110746 
1 1 1   22   23   27 o   26.348   0.5047   7.0170   0.2653   7.2860   0.3666   6.7215   0.3842   26.889   0.6818   25.807   0.7444 1.081617 1.009426 
1 1 1   22   23   28 o   20.547   0.5844   4.2590   0.2394   4.0945   0.3235   4.4582   0.3559   20.117   0.8040   20.977   0.8483 -0.8607864 1.168756 
1 1 1   22   23   29 o   4.5675   1.3465   0.0751   0.2060   0.1439   0.2767  -0.0105   0.3085   4.7714   1.9113   4.3636   1.8971 0.4078498 2.692960 
1 1 1   22   23   30 o   4.7822   1.3794   0.1266   0.2084   0.1156   0.2867   0.1388   0.3034   4.6875   1.9192   4.8768   1.9818 -0.1892519 2.758759 
1 1 1   22   23   31 o   11.178   0.9125   1.3117   0.2017   1.3888   0.2716   1.2169   0.3013   11.586   1.1720   10.769   1.3989 0.8169136 1.824956 
1 1 1   22   23   32 o   4.2921   1.3472  -0.0908   0.2270   0.1125   0.3670  -0.2168   0.2889   5.0293   2.1237   3.5548   1.6583 1.474501 2.694473 
1 1 1   22   23   33 o   6.7218   1.2895   0.5039   0.1809   0.3616   0.2427   0.6821   0.2715   5.7091   1.8571   7.7345   1.7894 -2.025378 2.578922 
1 1 1   22   23   34 o   6.9343   1.1872   0.5661   0.1661   0.7002   0.2222   0.3960   0.2502   7.9726   1.4465   5.8961   1.8828 2.076453 2.374311 
1 1 1   22   23   35 o   11.509   0.7895   1.3576   0.1721   1.2874   0.2096   1.5024   0.3012   11.147   0.9403   11.872   1.2686 -0.7256517 1.579060 
1 1 1   22   23   36 o   10.293   0.7229   1.1290   0.1458   1.2408   0.1947   0.9864   0.2199   10.940   0.8897   9.6464   1.1396 1.294085 1.445794 
1 1 1   22   23   37 o   8.5213   0.8303   0.8112   0.1319   0.9771   0.1782   0.6103   0.1961   9.6753   0.9209   7.3672   1.3819 2.308011 1.660595 
1 1 1   22   23   38 o   12.874   0.5298   1.7067   0.1363   1.7986   0.1987   1.6252   0.1872   13.198   0.7528   12.550   0.7458 0.6485920 1.059691 
1 1 1   22   23   39 o   11.048   0.5289   1.2691   0.1161   1.3264   0.1581   1.2020   0.1711   11.344   0.6969   10.751   0.7956 0.5932484 1.057716 
1 1 1   22   23   40 o   2.9558   0.9271  -0.0260   0.1101  -0.0773   0.1499   0.0340   0.1622   2.6606   1.2228   3.2509   1.3937 -0.5903630 1.854102 
1 1 1   22   23   41 o   4.9996   0.9986   0.3170   0.1090   0.3866   0.1366   0.1949   0.1810   5.7925   1.2176   4.2067   1.5831 1.585894 1.997200 
1 1 1   22   23   42 o   4.3323   0.9316   0.2209   0.0898   0.1605   0.1224   0.2914   0.1322   3.7582   1.3159   4.9063   1.3190 -1.148088 1.863155 
1 1 1   22   23   43 o   3.5089   0.9178   0.1365   0.0855   0.1444   0.1182   0.1279   0.1239   3.5655   1.2889   3.4523   1.3070 0.1132240 1.835607 
1 1 1   22   23   44 o   6.8766   0.5692   0.5071   0.0779   0.4460   0.1055   0.5804   0.1155   6.4132   0.8227   7.3401   0.7869 -0.9268684 1.138407 
1 1 1   22   23   45 o   4.4571   0.8329   0.2419   0.0764   0.2875   0.1079   0.1962   0.1080   4.9134   1.1226   4.0009   1.2308 0.9124689 1.665838 
1 1 1   22   23   46 o   4.2790   0.7847   0.2222   0.0699   0.2820   0.0963   0.1558   0.1016   4.9400   1.0098   3.6180   1.2015 1.322030 1.569491 
1 1 1   22   23   47 o   2.3764   0.7425  -0.0039   0.0697   0.0152   0.0968  -0.0243   0.1003   2.4691   1.0680   2.2837   1.0317 0.1853545 1.484921 
1 1 1   22   23   48 o   4.5214   0.7144   0.2385   0.0630   0.2563   0.0866   0.2186   0.0918   4.7430   0.9464   4.2998   1.0705 0.4432139 1.428868 
1 1 1   22   23   49 o   4.6849   0.6405   0.2478   0.0579   0.2473   0.0809   0.2484   0.0828   4.6851   0.8955   4.6848   0.9161 0.3361702E-03 1.281071 
1 1 1   22   23   50 o   2.2676   0.6953   0.0076   0.0583   0.0053   0.0818   0.0099   0.0831   2.2455   0.9767   2.2897   0.9898 -0.4418612E-01 1.390564 
1 1 1   22   23   51 o   2.5351   0.7043   0.0532   0.0522   0.0483   0.0763   0.0576   0.0717   2.5132   1.0048   2.5571   0.9871 -0.4387498E-01 1.408528 
1 1 1   22   23   52 o   2.1473   0.6419   0.0151   0.0477   0.0289   0.0673   0.0013   0.0676   2.2548   0.9275   2.0399   0.8876 0.2148218 1.283718 
1 1 1   22   23   53 o   2.5551   0.6544   0.0637   0.0435   0.0476   0.0607   0.0808   0.0624   2.3618   0.9087   2.7484   0.9419 -0.3866556 1.308828 
1 1 1   22   23   54 o   3.4743   0.5296   0.1350   0.0369   0.1853   0.0517   0.0828   0.0527   4.2072   0.6145   2.7414   0.8626 1.465802 1.059102 
1 1 1   22   23   55 o   2.6239   0.7721   0.0461   0.0610   0.0051   0.1292   0.0578   0.0691   2.7093   1.2002   2.5386   0.9718 0.1706707 1.544258 
1 1 1   22   24    0 o   29.076   0.7034   8.5111   0.5770   8.5111   0.5770   8.5111   0.5770   29.076   0.9948   29.076   0.9948 0.000000 0.000000 
1 1 1   22   24    1 o   14.442   1.2958   2.1333   0.3727   1.8939   0.5217   2.3829   0.5327   13.599   1.9182   15.285   1.7427 -1.686315 2.591619 
1 1 1   22   24    2 o   9.3131   1.8908   0.9012   0.3783   0.6314   0.5091   1.2339   0.5652   7.9687   2.6899   10.657   2.6579 -2.688631 3.781507 
1 1 1   22   24    3 o   10.216   1.7798   1.1317   0.3661   1.4045   0.5181   0.8595   0.5175   11.451   2.3430   8.9821   2.6798 2.468485 3.559587 
1 1 1   22   24    4 o   15.114   1.2324   2.3278   0.3723   2.2326   0.5152   2.4319   0.5385   14.791   1.7416   15.436   1.7443 -0.6457720 2.464890 
1 1 1   22   24    5 o   33.245   0.6627   11.122   0.4402   11.070   0.6360   11.169   0.6099   33.167   0.9587   33.324   0.9151 -0.1572037 1.325359 
1 1 1   22   24    6 o   26.362   0.7516   7.0166   0.3956   7.3374   0.5527   6.6798   0.5664   26.988   1.0240   25.736   1.1003 1.252256 1.503122 
1 1 1   22   24    7 f   18.206   1.0052   3.3597   0.3656   3.3024   0.5036   3.4236   0.5316   18.046   1.3953   18.365   1.4472 -0.3187027 2.010319 
1 1 1   22   24    8 o   19.341   0.9909   3.7670   0.3807   3.5715   0.5046   4.0254   0.5800   18.774   1.3438   19.908   1.4567 -1.134312 1.981865 
1 1 1   22   24    9 o   19.064   0.9530   3.7180   0.3599   4.0933   0.4948   3.2962   0.5246   20.117   1.2297   18.011   1.4563 2.105621 1.906028 
1 1 1   22   24   10 o   25.429   0.7475   6.5302   0.3796   6.7000   0.5273   6.3475   0.5469   25.779   1.0227   25.078   1.0905 0.7012444 1.495026 
1 1 1   22   24   11 o   14.014   1.2071   2.0253   0.3354   2.2645   0.4668   1.7699   0.4823   14.902   1.5662   13.126   1.8373 1.775444 2.414255 
1 1 1   22   24   12 o   15.308   1.1305   2.3924   0.3461   2.3519   0.4837   2.4349   0.4953   15.176   1.5937   15.440   1.6040 -0.2635450 2.261096 
1 1 1   22   24   13 o   46.518   0.5082   21.744   0.4726   22.047   0.6604   21.427   0.6765   46.854   0.7047   46.182   0.7324 0.6721458 1.016415 
1 1 1   22   24   14 o   29.529   0.6153   8.7975   0.3625   9.1374   0.5019   8.4271   0.5240   30.134   0.8328   28.923   0.9058 1.211342 1.230512 
1 1 1   22   24   15 o   30.604   0.6021   9.4291   0.3684   9.3877   0.5134   9.4730   0.5289   30.538   0.8406   30.671   0.8622 -0.1331997 1.204156 
1 1 1   22   24   16 o   19.605   0.8371   3.8959   0.3279   3.8603   0.4534   3.9349   0.4749   19.516   1.1617   19.694   1.2057 -0.1776505 1.674244 
1 1 1   22   24   17 o   21.010   0.8643   4.4791   0.3629   4.7508   0.5233   4.2275   0.5036   21.627   1.2098   20.394   1.2348 1.232576 1.728668 
1 1 1   22   24   18 o   9.7417   1.6925   1.0461   0.3303   0.8435   0.4584   1.2649   0.4763   8.7421   2.4968   10.741   2.2856 -1.999164 3.384945 
1 1 1   22   24   19 o   15.628   1.1958   2.5615   0.3649   3.1967   0.5181   1.9365   0.5140   17.642   1.4685   13.614   1.8876 4.027615 2.391578 
1 1 1   22   24   20 o   29.756   0.6408   8.8966   0.3766   8.6185   0.4919   9.2907   0.5855   29.219   0.8417   30.292   0.9664 -1.072859 1.281602 
1 1 1   22   24   21 o   13.883   1.2388   2.0120   0.3433   2.1602   0.4873   1.8660   0.4837   14.411   1.6908   13.356   1.8110 1.055149 2.477575 
1 1 1   22   24   22 f   6.2300   1.7299   0.2771   0.3202   0.4228   0.4506   0.1285   0.4551   6.7539   2.5067   5.7061   2.3848 1.047765 3.459893 
1 1 1   22   24   23 o   15.174   0.9137   2.3688   0.2767   2.2416   0.3965   2.4896   0.3863   14.760   1.3433   15.588   1.2390 -0.8277311 1.827435 
1 1 1   22   24   24 o   6.6837   1.4889   0.4711   0.2269   0.3365   0.3123   0.6214   0.3300   5.8881   2.0981   7.4793   2.1131 -1.591192 2.977817 
1 1 1   22   24   25 o   14.840   0.7418   2.2414   0.2187   2.1941   0.2918   2.3022   0.3305   14.677   0.9941   15.003   1.1014 -0.3259859 1.483687 
1 1 1   22   24   26 o   18.476   0.5957   3.4326   0.2191   3.1533   0.2931   3.7864   0.3299   17.635   0.8309   19.317   0.8538 -1.682243 1.191378 
1 1 1   22   24   27 o   8.7593   1.1719   0.8170   0.1998   0.6310   0.2690   1.0460   0.2984   7.5354   1.8056   9.9831   1.4944 -2.447756 2.343768 
1 1 1   22   24   28 o   5.6978   1.3772   0.3407   0.1903   0.4002   0.2612   0.2733   0.2778   6.0394   1.9236   5.3562   1.9716 0.6831627 2.754462 
1 1 1   22   24   29 o   10.427   0.8894   1.1450   0.1839   1.2312   0.2516   1.0461   0.2696   10.887   1.1556   9.9673   1.3522 0.9200191 1.778746 
1 1 1   22   24   30 o   13.053   0.6771   1.7536   0.1766   1.7481   0.2438   1.7596   0.2561   13.041   0.9347   13.066   0.9799 -0.2516937E-01 1.354181 
1 1 1   22   24   31 o   7.1359   1.2365   0.5484   0.1818   0.8887   0.2844   0.3132   0.2364   8.8980   1.6600   5.3738   1.8332 3.524246 2.473056 
1 1 1   22   24   32 o   9.7593   0.7807   0.9947   0.1521   0.9340   0.2082   1.0644   0.2229   9.4413   1.1024   10.077   1.1059 -0.6359787 1.561500 
1 1 1   22   24   33 o   14.512   0.5150   2.1670   0.1486   2.3364   0.2054   1.9809   0.2153   15.132   0.6787   13.891   0.7748 1.240577 1.030051 
1 1 1   22   24   34 o   4.4283   1.1717   0.1920   0.1426   0.2476   0.1847   0.1098   0.2245   4.7446   1.6200   4.1120   1.6934 0.6325288 2.343480 
1 1 1   22   24   35 o   3.4757   1.0472   0.0394   0.1282   0.0651   0.1726   0.0079   0.1913   3.5414   1.4738   3.4100   1.4882 0.1314080 2.094432 
1 1 1   22   24   36 o   4.7663   1.0663   0.2338   0.1246   0.0821   0.1681   0.4193   0.1858   3.5796   1.4681   5.9530   1.5467 -2.373359 2.132519 
1 1 1   22   24   37 o   6.6398   0.9088   0.4877   0.1178   0.3856   0.1576   0.6169   0.1773   5.7586   1.3837   7.5210   1.1786 -1.762444 1.817613 
1 1 1   22   24   38 o   5.0755   1.0268   0.2997   0.1118   0.2158   0.1507   0.4025   0.1669   4.3361   1.4636   5.8150   1.4405 -1.478882 2.053547 
1 1 1   22   24   39 o   5.0932   0.9844   0.3155   0.1044   0.3644   0.1437   0.2608   0.1521   5.5488   1.3136   4.6376   1.4666 0.9111748 1.968862 
1 1 1   22   24   40 o   2.9834   0.8811  -0.0218   0.0975  -0.1639   0.1290   0.1671   0.1488   2.1074   1.0174   3.8595   1.4387 -1.752046 1.762120 
1 1 1   22   24   41 o   3.2714   0.9058   0.1005   0.0889   0.1490   0.1218   0.0451   0.1302   3.6030   1.3074   2.9399   1.2540 0.6630664 1.811620 
1 1 1   22   24   42 o   2.4475   0.7899  -0.0374   0.0863  -0.0143   0.1165  -0.0656   0.1284   2.4994   1.1213   2.3955   1.1129 0.1039152 1.579822 
1 1 1   22   24   43 o   3.8783   0.8832   0.1823   0.0784   0.1527   0.1087   0.2145   0.1133   3.5928   1.2419   4.1638   1.2563 -0.5709906 1.766497 
1 1 1   22   24   44 o   3.3329   0.8383   0.1220   0.0732   0.1714   0.1013   0.0678   0.1061   3.7700   1.1972   2.8958   1.1736 0.8742504 1.676557 
1 1 1   22   24   45 o   5.0462   0.6887   0.2912   0.0674   0.3882   0.0972   0.2012   0.0936   5.9896   0.8113   4.1029   1.1130 1.886676 1.377354 
1 1 1   22   24   46 o   6.3627   0.4785   0.4286   0.0608   0.4467   0.0850   0.4095   0.0870   6.5129   0.6525   6.2125   0.7001 0.3003826 0.9570459 
1 1 1   22   24   47 f   1.9114   0.6310  -0.0637   0.0600  -0.0804   0.0839  -0.0462   0.0859   1.8207   0.8614   2.0020   0.9224 -0.1813771 1.262079 
1 1 1   22   24   48 o   2.8717   0.7376   0.0856   0.0550   0.0954   0.0754   0.0745   0.0804   2.9630   1.0332   2.7803   1.0530 0.1826904 1.475185 
1 1 1   22   24   49 o   2.1153   0.6512   0.0021   0.0516   0.0055   0.0719  -0.0015   0.0739   2.1262   0.9201   2.1043   0.9217 0.2190661E-01 1.302357 
1 1 1   22   24   50 f   3.5406   0.6599   0.1457   0.0487   0.1830   0.0671   0.1042   0.0708   4.0321   0.8581   3.0491   1.0028 0.9830167 1.319831 
1 1 1   22   24   51 o   1.5998   0.5410  -0.0795   0.0481  -0.0819   0.0636  -0.0763   0.0736   1.5092   0.7251   1.6904   0.8031 -0.1812323 1.082033 
1 1 1   22   24   52 o   2.8483   0.6746   0.0881   0.0457   0.0715   0.0649   0.1044   0.0643   2.6547   0.9557   3.0418   0.9525 -0.3871479 1.349290 
1 1 1   22   24   53 o   2.0100   0.5947   0.0109   0.0408   0.0377   0.0600  -0.0121   0.0555   2.2558   0.8949   1.7642   0.7834 0.4915525 1.189350 
1 1 1   22   25    0 o   32.116   0.5791   10.365   0.5253   10.365   0.5253   10.365   0.5253   32.116   0.8190   32.116   0.8190 0.000000 0.000000 
1 1 1   22   25    1 o   19.504   0.8911   3.8351   0.3466   3.5308   0.4697   4.1990   0.5136   18.660   1.2585   20.349   1.2620 -1.688446 1.782252 
1 1 1   22   25    2 o   16.753   0.9801   2.8549   0.3278   3.0877   0.4680   2.6307   0.4592   17.433   1.3423   16.074   1.4284 1.358444 1.960100 
1 1 1   22   25    3 o   18.313   0.9070   3.4031   0.3320   3.4057   0.4625   3.4003   0.4769   18.324   1.2621   18.301   1.3029 0.2299881E-01 1.813975 
1 1 1   22   25    4 o   18.299   0.9141   3.3990   0.3338   3.3939   0.4574   3.4048   0.4884   18.294   1.2500   18.305   1.3341 -0.1163292E-01 1.828229 
1 1 1   22   25    5 o   25.524   0.6947   6.5614   0.3543   6.2397   0.4899   6.9142   0.5131   24.869   0.9851   26.180   0.9799 -1.310823 1.389475 
1 1 1   22   25    6 o   17.055   0.9974   2.9683   0.3392   3.2324   0.4801   2.7051   0.4793   17.828   1.3466   16.283   1.4718 1.545336 1.994887 
1 1 1   22   25    7 o   17.322   0.9568   3.0559   0.3306   2.7901   0.4650   3.3277   0.4701   16.548   1.4051   18.096   1.2990 -1.548536 1.913503 
1 1 1   22   25    8 o   20.582   0.7920   4.2945   0.3255   4.5333   0.4579   4.0507   0.4628   21.170   1.0815   19.995   1.1573 1.175030 1.583952 
1 1 1   22   25    9 o   8.2262   1.7986   0.7321   0.3262   0.7967   0.4279   0.6425   0.5040   8.5454   2.4035   7.9069   2.6763 0.6385169 3.597142 
1 1 1   22   25   10 o   6.1812   1.6942   0.2823   0.2993   0.2335   0.4178   0.3337   0.4290   5.9624   2.3622   6.4000   2.4292 -0.4375234 3.388363 
1 1 1   22   25   11 o   7.7479   1.5475   0.5748   0.2970   1.1423   0.4240   0.0275   0.4163   10.257   2.1370   5.2388   2.2388 5.018208 3.095029 
1 1 1   22   25   12 o   9.5452   1.5757   0.9999   0.2956   0.9543   0.4181   1.0455   0.4181   9.3150   2.2631   9.7755   2.1930 -0.4604168 3.151330 
1 1 1   22   25   13 o   11.324   1.4107   1.3585   0.3105   1.1384   0.4247   1.6113   0.4551   10.209   2.1479   12.438   1.8295 -2.228770 2.821411 
1 1 1   22   25   14 o   12.229   1.3086   1.5581   0.3178   1.5291   0.4233   1.5955   0.4810   12.128   1.7450   12.330   1.9505 -0.2022114 2.617133 
1 1 1   22   25   15 o   16.401   0.9936   2.7218   0.3221   2.5149   0.4190   3.0207   0.5037   15.670   1.3371   17.131   1.4700 -1.461354 1.987152 
1 1 1   22   25   16 o   24.612   0.7359   6.1655   0.3572   6.2488   0.4698   6.0513   0.5500   24.842   0.9455   24.382   1.1279 0.4596386 1.471793 
1 1 1   22   25   17 o   18.574   0.8181   3.5418   0.3013   3.7666   0.4095   3.2763   0.4450   19.249   1.0637   17.899   1.2431 1.349762 1.636120 
1 1 1   22   25   18 o   4.3811   1.3876  -0.1442   0.2568   0.0140   0.3468  -0.3360   0.3819   4.7304   2.0333   4.0318   1.8887 0.6986465 2.775122 
1 1 1   22   25   19 o   8.9044   1.4280   0.8696   0.2473   0.8149   0.3306   0.9390   0.3725   8.6023   1.9642   9.2065   2.0732 -0.6041775 2.855915 
1 1 1   22   25   20 o   5.4902   1.4965   0.2388   0.2317   0.2097   0.3122   0.2745   0.3457   5.2710   2.0542   5.7094   2.1767 -0.4383745 2.992993 
1 1 1   22   25   21 o   12.865   0.9278   1.7186   0.2371   1.8825   0.3295   1.5423   0.3416   13.533   1.2173   12.196   1.4005 1.337399 1.855598 
1 1 1   22   25   22 o   6.1428   1.4966   0.3887   0.2236   0.3504   0.3132   0.4285   0.3194   5.9293   2.1022   6.3563   2.1308 -0.4269838 2.993244 
1 1 1   22   25   23 o   10.634   1.0000   1.1802   0.2118   1.0508   0.2966   1.3150   0.3026   10.018   1.4801   11.251   1.3449 -1.233118 1.999919 
1 1 1   22   25   24 o   5.7150   1.3462   0.3307   0.1958   0.5132   0.2632   0.1042   0.2932   6.7700   1.8788   4.6599   1.9287 2.110097 2.692488 
1 1 1   22   25   25 o   13.588   0.8182   1.9372   0.2186   1.7459   0.3301   2.0866   0.2918   12.932   1.2764   14.245   1.0241 -1.312926 1.636451 
1 1 1   22   25   26 o   4.3178   1.2922   0.0621   0.1928   0.0628   0.2775   0.0615   0.2680   4.3495   1.8421   4.2860   1.8126 0.6351423E-01 2.584392 
1 1 1   22   25   27 o   3.9306   1.2075  -0.0604   0.1881  -0.2624   0.2646   0.1459   0.2674   3.2407   1.5315   4.6206   1.8671 -1.379913 2.414920 
1 1 1   22   25   28 o   10.145   0.8300   1.0858   0.1669   1.1380   0.2255   1.0225   0.2482   10.453   1.0787   9.8373   1.2616 0.6161280 1.659906 
1 1 1   22   25   29 o   15.888   0.5079   2.5974   0.1598   2.7941   0.2172   2.3653   0.2360   16.576   0.6552   15.200   0.7762 1.376183 1.015772 
1 1 1   22   25   30 o   7.1983   1.0607   0.5855   0.1476   0.5793   0.2031   0.5923   0.2148   7.1763   1.4656   7.2204   1.5337 -0.4409552E-01 2.121388 
1 1 1   22   25   31 o   11.199   0.6277   1.2928   0.1397   1.1116   0.1898   1.5071   0.2065   10.334   0.9185   12.065   0.8557 -1.730274 1.255347 
1 1 1   22   25   32 o   6.6133   1.0079   0.4973   0.1291   0.4749   0.1749   0.5241   0.1915   6.4642   1.3923   6.7625   1.4577 -0.2982998 2.015786 
1 1 1   22   25   33 o   8.9389   0.7275   0.8669   0.1262   0.9590   0.1665   0.7421   0.1936   9.5853   0.8683   8.2925   1.1676 1.292854 1.455099 
1 1 1   22   25   34 o   3.8256   1.0571   0.1283   0.1170   0.1134   0.1604   0.1453   0.1712   3.7009   1.4643   3.9503   1.5251 -0.2493978 2.114261 
1 1 1   22   25   35 o   7.3124   0.7577   0.5809   0.1098   0.6203   0.1495   0.5347   0.1618   7.6274   0.9800   6.9974   1.1558 0.6300168 1.515324 
1 1 1   22   25   36 o   8.0386   0.6699   0.6936   0.1067   0.8046   0.1522   0.5862   0.1496   8.7129   0.8735   7.3642   1.0160 1.348668 1.339865 
1 1 1   22   25   37 o   7.9029   0.6106   0.6663   0.0964   0.6537   0.1322   0.6805   0.1407   7.8348   0.8437   7.9709   0.8828 -0.1360307 1.221136 
1 1 1   22   25   38 o   7.8621   0.5703   0.6669   0.0886   0.7493   0.1226   0.5767   0.1283   8.4232   0.7275   7.3010   0.8784 1.122135 1.140548 
1 1 1   22   25   39 o   5.7036   0.8198   0.3970   0.0909   0.4855   0.1231   0.2907   0.1349   6.6249   0.9290   4.7823   1.3509 1.842612 1.639511 
1 1 1   22   25   40 o   4.5646   0.8476   0.2595   0.0814   0.3320   0.1116   0.1771   0.1190   5.3166   1.0873   3.8125   1.3005 1.504114 1.695197 
1 1 1   22   25   41 o   2.6023   0.8048   0.0093   0.0806   0.0421   0.1102  -0.0285   0.1181   2.7557   1.1637   2.4489   1.1119 0.3067844 1.609501 
1 1 1   22   25   42 o   5.6511   0.7177   0.3551   0.0786   0.2964   0.1025   0.4389   0.1224   5.0399   1.0510   6.2622   0.9777 -1.222239 1.435444 
1 1 1   22   25   43 o   3.7171   0.8372   0.1653   0.0717   0.2026   0.0999   0.1257   0.1029   4.0916   1.1648   3.3427   1.2029 0.7488697 1.674452 
1 1 1   22   25   44 o   3.1275   0.8183   0.1037   0.0692   0.1292   0.0908   0.0682   0.1071   3.3501   1.1358   2.9048   1.1783 0.4453139 1.636580 
1 1 1   22   25   45 o   5.8882   0.5565   0.3725   0.0648   0.3669   0.0854   0.3802   0.0995   5.8662   0.7280   5.9103   0.8418 -0.4403591E-01 1.112913 
1 1 1   22   25   46 o   2.9413   0.7537   0.0807   0.0599   0.0295   0.0813   0.1413   0.0885   2.4098   1.0077   3.4727   1.1210 -1.062876 1.507346 
1 1 1   22   25   47 o   2.8102   0.7189   0.0687   0.0557   0.0117   0.0762   0.1343   0.0818   2.2229   0.9541   3.3976   1.0755 -1.174696 1.437726 
1 1 1   22   25   48 o   5.3640   0.5105   0.3171   0.0506   0.4221   0.0716   0.2123   0.0716   6.3724   0.5620   4.3557   0.8524 2.016678 1.021023 
1 1 1   22   25   49 f   2.4306   0.6846   0.0433   0.0505   0.0608   0.0710   0.0253   0.0720   2.5835   0.9861   2.2776   0.9499 0.3058739 1.369203 
1 1 1   22   25   50 o   3.2766   0.6126   0.1207   0.0433   0.1756   0.0616   0.0669   0.0610   3.9754   0.8023   2.5778   0.9261 1.397525 1.225284 
1 1 1   22   25   51 o   2.3326   0.6301   0.0428   0.0436   0.0748   0.0567  -0.0037   0.0684   2.6497   0.8977   2.0156   0.8846 0.6340594 1.260271 
1 1 1   22   26    0 o   6.5158   2.1039   0.6469   0.4188   0.6469   0.4188   0.6469   0.4188   6.5158   2.9754   6.5158   2.9754 0.000000 0.000000 
1 1 1   22   26    1 o   4.9867   1.5395  -0.0673   0.2947  -0.2160   0.4106   0.0909   0.4233   4.5187   2.0573   5.4547   2.2909 -0.9359584 3.079089 
1 1 1   22   26    2 o   15.354   0.9600   2.4131   0.2942   2.6184   0.4211   2.2171   0.4113   16.003   1.3156   14.705   1.3985 1.298099 1.920017 
1 1 1   22   26    3 o   10.774   1.4283   1.2542   0.2987   1.3842   0.4094   1.1061   0.4370   11.530   1.7751   10.017   2.2380 1.513409 2.856569 
1 1 1   22   26    4 o   18.559   0.8441   3.5204   0.3118   3.6457   0.4255   3.3750   0.4582   18.937   1.1234   18.182   1.2600 0.7549458 1.688125 
1 1 1   22   26    5 o   18.070   0.8406   3.3190   0.3032   3.2013   0.4140   3.4552   0.4454   17.731   1.1675   18.409   1.2097 -0.6778126 1.681210 
1 1 1   22   26    6 o   9.5856   1.5546   1.0192   0.2958   1.3079   0.4208   0.7372   0.4159   11.000   1.9854   8.1715   2.3929 2.828115 3.109286 
1 1 1   22   26    7 o   6.3067   1.6744   0.3442   0.2857   0.3106   0.3897   0.3832   0.4199   6.0988   2.3154   6.5145   2.4194 -0.4156680 3.348790 
1 1 1   22   26    8 o   8.3778   1.6388   0.7754   0.2842   0.6936   0.3911   0.8669   0.4138   7.9336   2.3194   8.8220   2.3157 -0.8884740 3.277553 
1 1 1   22   26    9 o   13.392   1.1205   1.8474   0.2973   1.7840   0.3915   1.9338   0.4568   13.150   1.4887   13.635   1.6751 -0.4851351 2.241059 
1 1 1   22   26   10 o   10.290   1.6531   1.1944   0.3271   1.2482   0.4196   1.1109   0.5225   10.703   2.0336   9.8764   2.6068 0.8262291 3.306178 
1 1 1   22   26   11 o   5.9220   1.6658   0.1906   0.3149   0.4446   0.4245  -0.1200   0.4695   6.7644   2.4425   5.0795   2.2657 1.684852 3.331538 
1 1 1   22   26   12 o   14.871   1.0712   2.2684   0.3170   2.0422   0.4241   2.5547   0.4771   14.040   1.5104   15.701   1.5192 -1.660320 2.142316 
1 1 1   22   26   13 o   9.9959   1.4352   1.1071   0.2779   1.2245   0.3674   0.9502   0.4249   10.812   1.6993   9.1800   2.3133 1.631734 2.870384 
1 1 1   22   26   14 o   17.877   0.7473   3.3048   0.2626   3.6007   0.3513   2.9303   0.3952   18.834   0.9327   16.920   1.1679 1.914471 1.494629 
1 1 1   22   26   15 o   8.2649   1.4024   0.7740   0.2443   1.0505   0.3298   0.4380   0.3636   10.006   1.6480   6.5240   2.2695 3.481897 2.804783 
1 1 1   22   26   16 o   6.4561   1.5262   0.4372   0.2295   0.4079   0.3014   0.4776   0.3541   6.2216   2.0698   6.6905   2.2435 -0.4688730 3.052418 
1 1 1   22   26   17 o   11.805   0.9319   1.4330   0.2194   1.3254   0.2967   1.5626   0.3257   11.322   1.3105   12.288   1.3253 -0.9667959 1.863788 
1 1 1   22   26   18 o   17.175   0.6478   2.9987   0.2217   2.9708   0.3000   3.0322   0.3289   17.099   0.8773   17.250   0.9533 -0.1513176 1.295561 
1 1 1   22   26   19 o   11.369   0.9286   1.3522   0.2092   1.4374   0.2837   1.2507   0.3097   11.799   1.2024   10.939   1.4155 0.8590918 1.857226 
1 1 1   22   26   20 o   9.8861   1.0218   1.0336   0.2000   1.0774   0.2686   0.9790   0.2996   10.162   1.3216   9.6097   1.5588 0.5526743 2.043612 
1 1 1   22   26   21 o   17.874   0.5742   3.2772   0.2027   3.4348   0.2703   3.0747   0.3063   18.397   0.7345   17.350   0.8828 1.047226 1.148404 
1 1 1   22   26   22 o   18.344   0.5429   3.4433   0.1974   3.5899   0.2655   3.2624   0.2950   18.807   0.7059   17.881   0.8250 0.9263306 1.085742 
1 1 1   22   26   23 o   7.5481   1.2289   0.6394   0.1814   0.5651   0.2435   0.7321   0.2720   7.0526   1.7356   8.0436   1.7402 -0.9909849 2.457728 
1 1 1   22   26   24 o   4.1955   1.2310   0.0816   0.1723   0.1571   0.2329  -0.0098   0.2563   4.4816   1.7672   3.9094   1.7141 0.5722234 2.461995 
1 1 1   22   26   25 o   11.033   0.8314   1.2795   0.1832   1.3696   0.2628   1.1943   0.2556   11.422   1.1502   10.643   1.2007 0.7786818 1.662763 
1 1 1   22   26   26 o   6.7682   1.1782   0.5405   0.1646   0.7194   0.2272   0.3424   0.2390   8.0337   1.4684   5.5027   1.8429 2.530992 2.356378 
1 1 1   22   26   27 o   4.6671   1.2175   0.1956   0.1558   0.0764   0.2109   0.3390   0.2313   3.8948   1.6253   5.4394   1.8131 -1.544595 2.434950 
1 1 1   22   26   28 o   16.297   0.5192   2.7695   0.1653   2.9756   0.2175   2.4871   0.2546   17.080   0.6366   15.515   0.8203 1.564923 1.038367 
1 1 1   22   26   29 o   19.597   0.4217   3.9159   0.1652   4.0588   0.2329   3.7715   0.2342   19.965   0.5834   19.230   0.6090 0.7349682 0.8433166 
1 1 1   22   26   30 f   4.1571   1.1451   0.1253   0.1460  -0.0126   0.2017   0.2769   0.2116   3.3909   1.5011   4.9233   1.7295 -1.532383 2.290107 
1 1 1   22   26   31 o   15.677   0.4460   2.5167   0.1398   2.6315   0.2008   2.4087   0.1946   16.026   0.6265   15.328   0.6349 0.6983271 0.8919673 
1 1 1   22   26   32 o   3.0474   0.9531  -0.0240   0.1179   0.0508   0.1587  -0.1161   0.1761   3.3171   1.3984   2.7776   1.2954 0.5394192 1.906164 
1 1 1   22   26   33 o   3.3753   0.9927   0.0696   0.1103   0.0777   0.1464   0.0591   0.1678   3.3541   1.3719   3.3965   1.4352 -0.4237270E-01 1.985435 
1 1 1   22   26   34 o   3.1811   0.9043   0.0321   0.1018   0.1738   0.1375  -0.1397   0.1514   3.9313   1.3930   2.4308   1.1534 1.500449 1.808543 
1 1 1   22   26   35 o   3.2460   0.9401   0.0628   0.1023  -0.0276   0.1448   0.1527   0.1445   2.7453   1.2399   3.7468   1.4135 -1.001521 1.880245 
1 1 1   22   26   36 o   10.079   0.5170   1.0952   0.1010   1.1622   0.1307   0.9960   0.1591   10.550   0.6196   9.6079   0.8278 0.9419546 1.033974 
1 1 1   22   26   37 o   5.7061   0.8430   0.3897   0.0926   0.3685   0.1238   0.4166   0.1395   5.5584   1.1526   5.8538   1.2306 -0.2954130 1.686095 
1 1 1   22   26   38 o   5.9935   0.7769   0.4159   0.0895   0.4088   0.1163   0.4262   0.1400   6.0545   0.9606   5.9326   1.2213 0.1219497 1.553809 
1 1 1   22   26   39 o   3.1088   0.8738   0.0897   0.0817   0.1047   0.1125   0.0729   0.1189   3.2032   1.2363   3.0145   1.2353 0.1887202 1.747673 
1 1 1   22   26   40 o   5.6599   0.7063   0.3638   0.0783   0.3517   0.1107   0.3759   0.1107   5.5085   1.0428   5.8112   0.9528 -0.3026810 1.412519 
1 1 1   22   26   41 o   3.7938   0.8361   0.1726   0.0702   0.1577   0.0963   0.1895   0.1025   3.6386   1.1689   3.9491   1.1957 -0.3105640 1.672192 
1 1 1   22   26   42 o   2.2536   0.7208  -0.0290   0.0702  -0.0024   0.0965  -0.0587   0.1022   2.3624   1.0431   2.1448   0.9951 0.2176058 1.441567 
1 1 1   22   26   43 o   3.7441   0.8006   0.1637   0.0652   0.1322   0.0872   0.2039   0.0983   3.3774   1.1131   4.1108   1.1510 -0.7333181 1.601195 
1 1 1   22   26   44 o   3.0527   0.7632   0.0950   0.0607   0.0475   0.0838   0.1472   0.0879   2.5714   1.0428   3.5340   1.1146 -0.9625797 1.526361 
1 1 1   22   26   45 o   3.0803   0.7973   0.1006   0.0640   0.0952   0.0865   0.1072   0.0950   3.0076   1.1008   3.1530   1.1537 -0.1453979 1.594648 
1 1 1   22   26   46 o   4.3710   0.6893   0.2199   0.0586   0.2153   0.0795   0.2252   0.0867   4.3373   0.9429   4.4046   1.0056 -0.6731606E-01 1.378567 
1 1 1   22   26   47 o   2.2422   0.6840  -0.0028   0.0570  -0.0413   0.0757   0.0475   0.0865   1.8890   0.8685   2.5955   1.0570 -0.7064908 1.368064 
1 1 1   22   26   48 o   2.5611   0.6966   0.0571   0.0502   0.0443   0.0683   0.0722   0.0741   2.4032   0.9542   2.7191   1.0152 -0.3158627 1.393227 
1 1 1   22   26   49 o   4.0265   0.5855   0.1845   0.0453   0.2062   0.0587   0.1525   0.0713   4.4207   0.6638   3.6323   0.9646 0.7883773 1.170966 
1 1 1   22   27    0 o   18.932   0.6806   3.6401   0.3624   3.6401   0.3624   3.6401   0.3624   18.932   0.9625   18.932   0.9625 0.000000 0.000000 
1 1 1   22   27    1 o   8.7281   1.4172   0.8448   0.2427   0.7839   0.3450   0.9043   0.3415   8.3915   2.0667   9.0648   1.9399 -0.6733789 2.834490 
1 1 1   22   27    2 o   4.5358   1.3802  -0.0215   0.2342  -0.1891   0.3387   0.1320   0.3242   4.0636   1.8554   5.0081   2.0440 -0.9445386 2.760470 
1 1 1   22   27    3 o   6.8838   1.5156   0.5119   0.2372   0.3607   0.3399   0.6556   0.3313   6.0947   2.1869   7.6730   2.0990 -1.578325 3.031245 
1 1 1   22   27    4 o   8.4504   1.5304   0.7855   0.2582   0.6808   0.3388   0.9306   0.3988   7.8086   2.1164   9.0921   2.2112 -1.283474 3.060849 
1 1 1   22   27    5 o   5.3290   1.5657   0.1044   0.2737  -0.0033   0.3598   0.2522   0.4215   4.7300   2.0525   5.9281   2.3648 -1.198060 3.131325 
1 1 1   22   27    6 o   10.781   1.3531   1.2812   0.2794   1.4391   0.3760   1.0863   0.4175   11.724   1.6035   9.8375   2.1800 1.886232 2.706171 
1 1 1   22   27    7 o   5.7948   1.6044   0.2629   0.2693   0.2864   0.3561   0.2316   0.4114   5.7906   2.2089   5.7990   2.3274 -0.8372784E-02 3.208728 
1 1 1   22   27    8 o   9.0771   1.5218   0.9407   0.2728   1.0598   0.3675   0.7946   0.4070   9.8075   1.9426   8.3467   2.3430 1.460841 3.043583 
1 1 1   22   27    9 o   5.6806   1.5043   0.2834   0.2307   0.2283   0.3114   0.3503   0.3436   5.3316   2.0572   6.0295   2.1953 -0.6979032 3.008551 
1 1 1   22   27   10 o   10.916   1.1259   1.2379   0.2395   1.1908   0.3039   1.3153   0.3891   10.699   1.4203   11.134   1.7475 -0.4350815 2.251853 
1 1 1   22   27   11 o   16.368   0.7096   2.6909   0.2302   2.4111   0.3021   3.0788   0.3557   15.375   0.9823   17.360   1.0244 -1.984135 1.419289 
1 1 1   22   27   12 o   4.9427   1.4122   0.1469   0.2185   0.2186   0.2924   0.0560   0.3290   5.1782   1.9942   4.7072   2.0002 0.4709740 2.824489 
1 1 1   22   27   13 f   11.705   0.8987   1.4190   0.2100   1.3994   0.2870   1.4415   0.3080   11.631   1.2336   11.780   1.3073 -0.1494074 1.797443 
1 1 1   22   27   14 o   12.922   0.8133   1.7586   0.2054   2.0664   0.2816   1.4088   0.3002   14.207   0.9909   11.637   1.2899 2.569984 1.626579 
1 1 1   22   27   15 o   15.151   0.6693   2.3437   0.2019   2.2932   0.2714   2.4061   0.3020   14.984   0.9056   15.319   0.9857 -0.3348570 1.338593 
1 1 1   22   27   16 o   15.841   0.6449   2.5850   0.2028   2.8697   0.2824   2.2821   0.2913   16.774   0.8419   14.908   0.9770 1.865906 1.289701 
1 1 1   22   27   17 o   12.138   0.7926   1.5380   0.1910   1.6366   0.2609   1.4242   0.2804   12.592   1.0361   11.684   1.1998 0.9073887 1.585248 
1 1 1   22   27   18 o   6.2436   1.2298   0.4345   0.1818   0.7063   0.2491   0.1244   0.2661   7.9611   1.6207   4.5260   1.8502 3.435075 2.459672 
1 1 1   22   27   19 o   4.0212   1.2173   0.0261   0.1773   0.1027   0.2430  -0.0609   0.2591   4.2847   1.7626   3.7576   1.6795 0.5270348 2.434642 
1 1 1   22   27   20 o   7.1679   1.2116   0.5819   0.1711   0.5197   0.2306   0.6579   0.2550   6.7417   1.7077   7.5941   1.7191 -0.8524227 2.423122 
1 1 1   22   27   21 o   5.7854   1.2663   0.3826   0.1608   0.3840   0.2153   0.3808   0.2417   5.7967   1.7282   5.7741   1.8512 0.2266026E-01 2.532532 
1 1 1   22   27   22 o   6.0804   1.2345   0.4344   0.1600   0.4955   0.2147   0.3582   0.2398   6.5606   1.6392   5.6002   1.8463 0.9603481 2.468955 
1 1 1   22   27   23 o   8.4553   0.9284   0.7847   0.1510   0.8280   0.2018   0.7296   0.2276   8.8441   1.1409   8.0665   1.4650 0.7776413 1.856810 
1 1 1   22   27   24 o   8.2647   0.9013   0.7394   0.1449   0.6373   0.1975   0.8587   0.2134   7.5651   1.3540   8.9643   1.1900 -1.399242 1.802612 
1 1 1   22   27   25 f   3.8387   1.1181   0.0904   0.1383   0.0777   0.1884   0.1053   0.2036   3.7226   1.5437   3.9547   1.6179 -0.2321150 2.236212 
1 1 1   22   27   26 o   3.6556   1.0719   0.0637   0.1332   0.1455   0.1807  -0.0335   0.1970   4.0301   1.5647   3.2811   1.4654 0.7490678 2.143763 
1 1 1   22   27   27 o   10.261   0.6199   1.1031   0.1261   1.1155   0.1681   1.0872   0.1905   10.359   0.8114   10.162   0.9373 0.1964846 1.239756 
1 1 1   22   27   28 o   4.5234   1.1275   0.2235   0.1275   0.1725   0.1724   0.2851   0.1895   4.1258   1.5466   4.9209   1.6411 -0.7951083 2.255051 
1 1 1   22   27   29 o   4.6548   1.1120   0.2529   0.1269   0.1705   0.1903   0.3188   0.1704   4.1524   1.6070   5.1573   1.5374 -1.004867 2.223926 
1 1 1   22   27   30 o   2.9343   0.9277  -0.0288   0.1128   0.0174   0.1568  -0.0785   0.1625   3.1086   1.3521   2.7601   1.2705 0.3484902 1.855360 
1 1 1   22   27   31 o   4.2595   1.0352   0.2127   0.1065   0.1968   0.1447   0.2315   0.1573   4.1217   1.4321   4.3972   1.4951 -0.2755017 2.070318 
1 1 1   22   27   32 o   3.0572   0.9364   0.0320   0.1054   0.0336   0.1440   0.0301   0.1546   3.0268   1.3057   3.0875   1.3426 -0.6067586E-01 1.872842 
1 1 1   22   27   33 o   3.7217   0.9855   0.1571   0.0989   0.1506   0.1385   0.1638   0.1413   3.6705   1.3842   3.7729   1.4031 -0.1023800 1.971009 
1 1 1   22   27   34 o   4.2316   0.9855   0.2186   0.0995   0.3146   0.1494   0.1423   0.1332   4.9073   1.4336   3.5559   1.3527 1.351403 1.971025 
1 1 1   22   27   35 o   2.7506   0.8473   0.0221   0.0873   0.0311   0.1266   0.0140   0.1206   2.8200   1.2204   2.6813   1.1757 0.1386518 1.694570 
1 1 1   22   27   36 o   4.6547   0.8153   0.2640   0.0768   0.3200   0.1067   0.2039   0.1106   5.2402   1.0548   4.0692   1.2436 1.170976 1.630680 
1 1 1   22   27   37 o   3.0359   0.8537   0.0786   0.0772   0.0503   0.1011   0.1181   0.1196   2.7380   1.1327   3.3337   1.2776 -0.5957794 1.707438 
1 1 1   22   27   38 o   2.4743   0.7535   0.0054   0.0707   0.0614   0.0975  -0.0565   0.1026   2.7891   1.1274   2.1596   1.0001 0.6295171 1.507066 
1 1 1   22   27   39 o   2.7008   0.7860   0.0478   0.0686   0.0263   0.0943   0.0720   0.1000   2.5144   1.0697   2.8872   1.1519 -0.3727255 1.571943 
1 1 1   22   27   40 o   2.8152   0.7806   0.0634   0.0662   0.1105   0.0951   0.0190   0.0923   3.1829   1.1553   2.4474   1.0502 0.7355344 1.561254 
1 1 1   22   27   41 o   3.2510   0.8019   0.1192   0.0642   0.1156   0.0905   0.1228   0.0911   3.2145   1.1312   3.2876   1.1369 -0.7309341E-01 1.603755 
1 1 1   22   27   42 o   2.8970   0.7477   0.0830   0.0580   0.0473   0.0810   0.1204   0.0830   2.5459   1.0282   3.2482   1.0858 -0.7022722 1.495426 
1 1 1   22   27   43 o   3.1543   0.7433   0.1119   0.0549   0.1023   0.0756   0.1227   0.0799   3.0391   1.0363   3.2694   1.0660 -0.2303233 1.486677 
1 1 1   22   27   44 o   2.1666   0.6526   0.0068   0.0510  -0.0272   0.0715   0.0420   0.0728   1.9075   0.8658   2.4257   0.9767 -0.5181990 1.305220 
1 1 1   22   27   45 o   2.9266   0.6698   0.0943   0.0462   0.1230   0.0638   0.0627   0.0670   3.2795   0.9296   2.5737   0.9645 0.7057450 1.339540 
1 1 1   22   27   46 o   2.7024   0.6422   0.0772   0.0416   0.0981   0.0596   0.0574   0.0581   2.9563   0.9150   2.4484   0.9013 0.5079482 1.284414 
1 1 1   22   27   47 f   1.7795   0.5521  -0.0176   0.0397  -0.0564   0.0558   0.0222   0.0565   1.4951   0.7055   2.0640   0.8495 -0.5688617 1.104253 
1 1 1   22   28    0 f   9.3444   1.3598   1.0061   0.3176   1.0061   0.3176   1.0061   0.3176   9.3444   1.9231   9.3444   1.9231 0.000000 0.000000 
1 1 1   22   28    1 o   22.730   0.6258   5.2640   0.2813   5.2519   0.3709   5.2803   0.4315   22.732   0.8158   22.729   0.9492 0.3210068E-02 1.251601 
1 1 1   22   28    2 o   11.871   1.0180   1.4726   0.2403   1.2738   0.3277   1.7040   0.3535   10.988   1.4913   12.754   1.3860 -1.766372 2.035926 
1 1 1   22   28    3 o   16.263   0.7591   2.7308   0.2459   2.8708   0.3387   2.5750   0.3574   16.730   1.0124   15.795   1.1314 0.9343538 1.518235 
1 1 1   22   28    4 o   8.2517   1.3482   0.7728   0.2178   0.8154   0.2964   0.7229   0.3212   8.5516   1.7908   7.9517   2.0159 0.5998573 2.696459 
1 1 1   22   28    5 o   11.966   0.9256   1.4956   0.2189   1.4938   0.2886   1.4981   0.3359   11.998   1.2025   11.935   1.4074 0.6306171E-01 1.851148 
1 1 1   22   28    6 o   13.080   0.7942   1.7440   0.2056   1.4343   0.2749   2.1375   0.3098   11.762   1.1685   14.398   1.0758 -2.635688 1.588335 
1 1 1   22   28    7 o   3.9096   1.2418  -0.0858   0.2026  -0.0818   0.2822  -0.0901   0.2909   3.8913   1.7456   3.9280   1.7668 -0.3673458E-01 2.483675 
1 1 1   22   28    8 o   8.7076   1.2120   0.8398   0.2034   0.7438   0.2774   0.9512   0.2990   8.1402   1.7541   9.2750   1.6729 -1.134811 2.423930 
1 1 1   22   28    9 o   10.980   0.8740   1.2592   0.1919   1.2142   0.2675   1.3068   0.2753   10.776   1.2413   11.184   1.2308 -0.4073620 1.748014 
1 1 1   22   28   10 o   9.6959   0.9781   0.9998   0.1885   1.0914   0.2627   0.9026   0.2708   10.191   1.2889   9.2005   1.4715 0.9908323 1.956139 
1 1 1   22   28   11 o   21.270   0.5076   4.6216   0.2109   4.7147   0.2724   4.4823   0.3333   21.578   0.6313   20.963   0.7950 0.6148624 1.015195 
1 1 1   22   28   12 o   11.389   0.8049   1.3481   0.1830   1.2563   0.2518   1.4510   0.2666   10.975   1.1471   11.802   1.1294 -0.8272762 1.609733 
1 1 1   22   28   13 f   11.253   0.7803   1.3208   0.1753   1.3663   0.2433   1.2716   0.2527   11.472   1.0603   11.034   1.1451 0.4381351 1.560587 
1 1 1   22   28   14 o   6.1165   1.2602   0.4308   0.1647   0.4830   0.2239   0.3692   0.2433   6.5038   1.7015   5.7293   1.8593 0.7745132 2.520353 
1 1 1   22   28   15 o   4.1599   1.2369   0.0739   0.1750   0.0359   0.2587   0.1060   0.2377   4.0766   1.7542   4.2431   1.7442 -0.1665030 2.473717 
1 1 1   22   28   16 o   5.6400   1.2549   0.3524   0.1581   0.2798   0.2095   0.4484   0.2409   5.0739   1.7256   6.2061   1.8224 -1.132162 2.509767 
1 1 1   22   28   17 o   7.6779   1.0445   0.6665   0.1551   0.8184   0.2154   0.5026   0.2237   8.7730   1.2274   6.5829   1.6902 2.190159 2.088903 
1 1 1   22   28   18 o   4.1752   1.1806   0.1289   0.1495   0.0918   0.2053   0.1709   0.2182   3.9369   1.6199   4.4135   1.7179 -0.4766366 2.361178 
1 1 1   22   28   19 o   9.0844   0.8155   0.8872   0.1462   0.9929   0.2005   0.7674   0.2134   9.7222   1.0314   8.4467   1.2634 1.275463 1.630948 
1 1 1   22   28   20 o   8.7089   0.8621   0.8422   0.1414   1.0178   0.1943   0.6447   0.2061   9.8508   0.9864   7.5670   1.4143 2.283793 1.724258 
1 1 1   22   28   21 o   11.571   0.5928   1.3934   0.1363   1.4355   0.1847   1.3430   0.2021   11.790   0.7833   11.352   0.8901 0.4384232 1.185664 
1 1 1   22   28   22 o   8.0332   0.8072   0.6975   0.1285   0.7462   0.1754   0.6410   0.1890   8.3821   1.0461   7.6842   1.2295 0.6979637 1.614328 
1 1 1   22   28   23 o   13.498   0.4783   1.8834   0.1281   1.9863   0.1737   1.7608   0.1896   13.932   0.6232   13.065   0.7257 0.8673697 0.9565613 
1 1 1   22   28   24 o   5.4852   1.0721   0.3543   0.1215   0.3188   0.1651   0.3963   0.1794   5.1970   1.5029   5.7734   1.5294 -0.5764089 2.144261 
1 1 1   22   28   25 o   9.4659   0.6221   0.9438   0.1173   0.9553   0.1598   0.9304   0.1728   9.5509   0.8365   9.3809   0.9211 0.1700096 1.244282 
1 1 1   22   28   26 o   8.3690   0.6606   0.7591   0.1081   0.8745   0.1473   0.6243   0.1591   9.1363   0.8061   7.6016   1.0467 1.534777 1.321100 
1 1 1   22   28   27 o   3.1693   0.9051   0.0177   0.1042   0.1740   0.1399  -0.1769   0.1561   3.9585   1.4048   2.3801   1.1417 1.578424 1.810254 
1 1 1   22   28   28 o   3.7827   0.9774   0.1345   0.1082  -0.0115   0.1592   0.2601   0.1476   2.9557   1.3188   4.6096   1.4428 -1.653865 1.954712 
1 1 1   22   28   29 f   10.768   0.4389   1.2143   0.0937   1.3128   0.1284   1.1019   0.1372   11.272   0.5694   10.265   0.6682 1.007273 0.8778664 
1 1 1   22   28   30 o   14.312   0.3551   2.1067   0.1016   2.2268   0.1453   1.9919   0.1420   14.717   0.4936   13.906   0.5107 0.8112516 0.7102650 
1 1 1   22   28   31 o   2.7413   0.8492   0.0027   0.0894  -0.0499   0.1180   0.0736   0.1370   2.3545   1.0834   3.1282   1.3079 -0.7737541 1.698360 
1 1 1   22   28   32 f   3.2332   0.8961   0.1018   0.0859   0.1380   0.1183   0.0614   0.1249   3.4853   1.2862   2.9811   1.2480 0.5042436 1.792163 
1 1 1   22   28   33 o   3.2876   0.8897   0.0915   0.0868   0.1952   0.1294   0.0066   0.1171   3.9625   1.3563   2.6127   1.1518 1.349814 1.779377 
1 1 1   22   28   34 o   3.2240   0.8666   0.1083   0.0778   0.1285   0.1074   0.0862   0.1127   3.3791   1.2276   3.0689   1.2234 0.3101475 1.733111 
1 1 1   22   28   35 o   2.2907   0.7318  -0.0643   0.0747  -0.1524   0.1001   0.0464   0.1122   1.7835   0.8691   2.7979   1.1775 -1.014459 1.463516 
1 1 1   22   28   36 o   3.6325   0.8928   0.1559   0.0788   0.1518   0.1031   0.1617   0.1222   3.5812   1.2107   3.6838   1.3124 -0.1026196 1.785545 
1 1 1   22   28   37 o   3.4235   0.8350   0.1285   0.0728   0.1935   0.1047   0.0679   0.1011   3.9832   1.2090   2.8638   1.1521 1.119421 1.669976 
1 1 1   22   28   38 o   2.7440   0.7935   0.0530   0.0694   0.0754   0.1004   0.0326   0.0960   2.9149   1.1567   2.5731   1.0864 0.3417871 1.586943 
1 1 1   22   28   39 o   3.3115   0.7774   0.1235   0.0619   0.0825   0.0874   0.1648   0.0877   2.8952   1.0973   3.7278   1.1015 -0.8326473 1.554756 
1 1 1   22   28   40 o   2.8166   0.7477   0.0769   0.0578   0.0978   0.0809   0.0552   0.0824   3.0092   1.0685   2.6239   1.0462 0.3852639 1.495416 
1 1 1   22   28   41 o   2.7609   0.7281   0.0743   0.0545   0.0553   0.0785   0.0921   0.0758   2.5918   1.0246   2.9300   1.0347 -0.3381288 1.456187 
1 1 1   22   28   42 o   2.8482   0.6913   0.0867   0.0483   0.1087   0.0676   0.0638   0.0690   3.0971   0.9776   2.5992   0.9776 0.4978828 1.382525 
1 1 1   22   28   43 o   2.8417   0.6587   0.0886   0.0436   0.1018   0.0612   0.0751   0.0620   3.0060   0.9264   2.6773   0.9367 0.3287284 1.317457 
1 1 1   22   28   44 o   2.5842   0.6437   0.0675   0.0415   0.0540   0.0568   0.0830   0.0609   2.4003   0.8903   2.7681   0.9300 -0.3678491 1.287483 
1 1 1   22   28   45 o   2.2062   0.6050   0.0392   0.0382   0.0400   0.0534   0.0384   0.0546   2.2089   0.8522   2.2036   0.8589 0.5267143E-02 1.209939 
1 1 1   22   29    0 o   3.1824   1.4463   0.0612   0.2871   0.0612   0.2871   0.0612   0.2871   3.1824   2.0453   3.1824   2.0453 0.000000 0.000000 
1 1 1   22   29    1 o   7.2003   1.3278   0.5975   0.1953   0.7520   0.2881   0.4660   0.2657   8.0674   1.8279   6.3331   1.9265 1.734247 2.655652 
1 1 1   22   29    2 o   3.9520   1.2756  -0.1520   0.2242  -0.0100   0.3407  -0.2606   0.2979   4.4244   1.9557   3.4797   1.6384 0.9447193 2.551250 
1 1 1   22   29    3 o   12.119   0.8736   1.5667   0.2092   1.3591   0.3041   1.7530   0.2882   11.289   1.3471   12.950   1.1126 -1.660951 1.747154 
1 1 1   22   29    4 o   4.8130   1.3278   0.1983   0.1861   0.2490   0.2558   0.1412   0.2714   5.0410   1.8850   4.5850   1.8706 0.4559560 2.655670 
1 1 1   22   29    5 o   12.817   0.7255   1.7155   0.1850   1.8130   0.2541   1.6056   0.2698   13.236   0.9599   12.397   1.0881 0.8391724 1.451016 
1 1 1   22   29    6 o   13.228   0.7416   1.8223   0.1936   1.8131   0.2542   1.8350   0.2989   13.232   0.9604   13.225   1.1303 0.7631302E-02 1.483156 
1 1 1   22   29    7 o   4.2468   1.2317   0.0983   0.1693   0.0177   0.2324   0.1894   0.2471   3.8177   1.6530   4.6759   1.8265 -0.8581822 2.463370 
1 1 1   22   29    8 o   3.9948   1.1946   0.0522   0.1673   0.1261   0.2330  -0.0266   0.2404   4.2869   1.7385   3.7026   1.6390 0.5843165 2.389271 
1 1 1   22   29    9 o   4.0132   1.1718   0.0622   0.1611   0.1946   0.2216  -0.0861   0.2346   4.5777   1.7435   3.4487   1.5661 1.128960 2.343624 
1 1 1   22   29   10 o   12.965   0.6297   1.7386   0.1630   1.7378   0.2239   1.7395   0.2377   12.975   0.8628   12.955   0.9173 0.2012920E-01 1.259339 
1 1 1   22   29   11 o   3.5851   1.1128  -0.0148   0.1555   0.0515   0.2162  -0.0858   0.2237   3.8179   1.6219   3.3524   1.5242 0.4655190 2.225694 
1 1 1   22   29   12 o   4.1378   1.1805   0.1197   0.1534   0.1818   0.2084   0.0461   0.2267   4.4192   1.6885   3.8564   1.6502 0.5627761 2.360986 
1 1 1   22   29   13 o   4.7320   1.1921   0.2332   0.1462   0.3183   0.2033   0.1419   0.2106   5.2626   1.6987   4.2015   1.6730 1.061068 2.384270 
1 1 1   22   29   14 o   3.8110   1.1080   0.0697   0.1419   0.1725   0.1957  -0.0444   0.2061   4.2886   1.6370   3.3335   1.4937 0.9550664 2.216082 
1 1 1   22   29   15 o   3.4763   1.0723   0.0021   0.1423   0.0624   0.1956  -0.0656   0.2074   3.6928   1.5544   3.2597   1.4775 0.4330831 2.144614 
1 1 1   22   29   16 o   16.223   0.4426   2.6934   0.1428   2.7416   0.1934   2.6355   0.2118   16.402   0.5897   16.043   0.6602 0.3583336 0.8852055 
1 1 1   22   29   17 o   4.1223   1.1242   0.1580   0.1313   0.1531   0.1804   0.1637   0.1915   4.0662   1.5665   4.1783   1.6128 -0.1120834 2.248360 
1 1 1   22   29   18 o   6.1465   1.0294   0.4482   0.1266   0.5537   0.1743   0.3304   0.1842   7.0155   1.2908   5.2775   1.6039 1.738002 2.058790 
1 1 1   22   29   19 f   4.9880   1.0970   0.2928   0.1208   0.2944   0.1659   0.2911   0.1764   5.0043   1.5219   4.9716   1.5802 0.3273487E-01 2.193902 
1 1 1   22   29   20 o   3.5014   0.9992   0.0406   0.1174  -0.0945   0.1595   0.2000   0.1733   2.7012   1.2493   4.3016   1.5598 -1.600410 1.998428 
1 1 1   22   29   21 o   4.7136   1.0617   0.2598   0.1127   0.2326   0.1540   0.2913   0.1654   4.4851   1.4794   4.9421   1.5233 -0.4570074 2.123458 
1 1 1   22   29   22 o   7.6721   0.7117   0.6391   0.1080   0.7022   0.1481   0.5675   0.1578   8.1293   0.9112   7.2150   1.0936 0.9143262 1.423469 
1 1 1   22   29   23 o   9.4260   0.5602   0.9330   0.1053   0.9136   0.1433   0.9558   0.1554   9.3337   0.7676   9.5184   0.8162 -0.1846123 1.120444 
1 1 1   22   29   24 o   3.6303   0.9866   0.1248   0.1037   0.1875   0.1472   0.0630   0.1461   4.0395   1.4400   3.2212   1.3491 0.8182302 1.973273 
1 1 1   22   29   25 o   9.2173   0.5207   0.8966   0.0958   0.9111   0.1324   0.8807   0.1389   9.3120   0.7107   9.1225   0.7613 0.1894617 1.041454 
1 1 1   22   29   26 o   10.672   0.4544   1.1936   0.0967   1.2322   0.1335   1.1509   0.1403   10.875   0.6137   10.470   0.6702 0.4055443 0.9087476 
1 1 1   22   29   27 o   6.5380   0.7887   0.5046   0.0984   0.4042   0.1425   0.5964   0.1362   5.7317   1.2762   7.3444   0.9271 -1.612732 1.577387 
1 1 1   22   29   28 o   8.7748   0.4841   0.8154   0.0848   0.8225   0.1170   0.8075   0.1232   8.8308   0.6623   8.7188   0.7062 0.1119432 0.9682298 
1 1 1   22   29   29 o   9.1659   0.4431   0.8808   0.0812   0.8677   0.1125   0.8950   0.1173   9.1009   0.6180   9.2310   0.6352 -0.1300793 0.8862484 
1 1 1   22   29   30 o   6.4593   0.6282   0.4543   0.0806   0.4262   0.1065   0.4918   0.1232   6.2518   0.8517   6.6668   0.9236 -0.4150105 1.256404 
1 1 1   22   29   31 o   5.5638   0.6799   0.3497   0.0737   0.3645   0.1013   0.3332   0.1073   5.7659   0.8786   5.3618   1.0379 0.4040599 1.359888 
1 1 1   22   29   32 o   2.5144   0.7846   0.0001   0.0777  -0.0280   0.1121   0.0261   0.1079   2.3912   1.0850   2.6376   1.1338 -0.2463677 1.569254 
1 1 1   22   29   33 o   3.9477   0.8345   0.1884   0.0713   0.1639   0.1003   0.2134   0.1014   3.6982   1.1933   4.1973   1.1668 -0.4990625 1.668938 
1 1 1   22   29   34 o   2.8693   0.8038   0.0595   0.0716   0.0020   0.0985   0.1238   0.1042   2.4084   1.0593   3.3301   1.2092 -0.9217126 1.607525 
1 1 1   22   29   35 o   3.1580   0.7741   0.0969   0.0708   0.1879   0.0926  -0.0314   0.1100   3.9625   1.1193   2.3534   1.0697 1.609050 1.548273 
1 1 1   22   29   36 o   3.6181   0.8208   0.1558   0.0673   0.1619   0.0923   0.1489   0.0984   3.6855   1.1382   3.5507   1.1828 0.1348894 1.641553 
1 1 1   22   29   37 o   2.3196   0.7184   0.0014   0.0639   0.0140   0.0910  -0.0109   0.0897   2.4022   1.0372   2.2369   0.9943 0.1652899 1.436759 
1 1 1   22   29   38 o   2.2562   0.6906   0.0008   0.0586   0.0384   0.0841  -0.0348   0.0818   2.5045   1.0345   2.0080   0.9153 0.4965777 1.381297 
1 1 1   22   29   39 f   2.9123   0.7096   0.0891   0.0520   0.1258   0.0732   0.0518   0.0737   3.3037   1.0128   2.5209   0.9943 0.7827981 1.419261 
1 1 1   22   29   40 o   2.1078   0.6440   0.0038   0.0502  -0.0133   0.0713   0.0206   0.0706   1.9906   0.8856   2.2250   0.9353 -0.2344028 1.288027 
1 1 1   22   29   41 o   2.3958   0.6640   0.0374   0.0481   0.0799   0.0711   0.0014   0.0654   2.7801   0.9999   2.0114   0.8741 0.7686479 1.328099 
1 1 1   22   29   42 o   2.6179   0.6405   0.0718   0.0409   0.0683   0.0577   0.0753   0.0581   2.5732   0.9030   2.6626   0.9086 -0.8945346E-01 1.281018 
1 1 1   22   29   43 o   2.4331   0.6226   0.0578   0.0390   0.0634   0.0564   0.0526   0.0540   2.5066   0.8914   2.3596   0.8693 0.1470559 1.245103 
1 1 1   22   30    0 o   3.2514   1.3460   0.1546   0.2034   0.1546   0.2034   0.1546   0.2034   3.2514   1.9035   3.2514   1.9035 0.000000 0.000000 
1 1 1   22   30    1 o   11.439   0.6700   1.3850   0.1512   1.2095   0.2221   1.5366   0.2065   10.705   1.0374   12.172   0.8481 -1.467659 1.339942 
1 1 1   22   30    2 o   7.4973   1.0104   0.6479   0.1458   0.4373   0.2086   0.8490   0.2038   6.0774   1.6666   8.9172   1.1427 -2.839791 2.020736 
1 1 1   22   30    3 o   7.0761   1.1260   0.5720   0.1562   0.7528   0.2364   0.4320   0.2080   8.1142   1.5129   6.0380   1.6682 2.076241 2.252058 
1 1 1   22   30    4 o   7.2893   1.0508   0.6081   0.1478   0.5975   0.2043   0.6197   0.2140   7.2351   1.4629   7.3435   1.5088 -0.1083651 2.101555 
1 1 1   22   30    5 o   4.6484   1.2165   0.2182   0.1529   0.3010   0.2190   0.1395   0.2136   5.1225   1.7635   4.1743   1.6762 0.9481468 2.433020 
1 1 1   22   30    6 o   6.6267   1.1618   0.5198   0.1539   0.4465   0.2147   0.5972   0.2208   6.1079   1.6976   7.1456   1.5865 -1.037784 2.323566 
1 1 1   22   30    7 o   10.588   0.7134   1.1853   0.1508   1.1167   0.2138   1.2531   0.2128   10.264   1.0416   10.911   0.9752 -0.6467400 1.426878 
1 1 1   22   30    8 o   10.867   0.6804   1.2417   0.1475   1.2304   0.2014   1.2548   0.2167   10.831   0.9298   10.902   0.9937 -0.7060051E-01 1.360862 
1 1 1   22   30    9 o   8.9780   0.8251   0.8710   0.1473   0.9774   0.2094   0.7667   0.2073   9.5610   1.0952   8.3951   1.2344 1.165882 1.650224 
1 1 1   22   30   10 o   11.016   0.6407   1.2759   0.1407   1.3433   0.1952   1.2030   0.2030   11.345   0.8602   10.687   0.9497 0.6577883 1.281327 
1 1 1   22   30   11 o   9.8887   0.7252   1.0567   0.1405   1.2385   0.1941   0.8564   0.2036   10.869   0.8927   8.9081   1.1430 1.961207 1.450308 
1 1 1   22   30   12 o   3.8536   1.1363   0.0935   0.1447   0.1106   0.1877   0.0684   0.2272   3.8398   1.5592   3.8674   1.6533 -0.2766156E-01 2.272549 
1 1 1   22   30   13 o   3.8336   1.0820   0.1079   0.1275   0.0355   0.1739   0.1922   0.1875   3.3651   1.4427   4.3021   1.6129 -0.9369559 2.164007 
1 1 1   22   30   14 o   4.3945   1.1051   0.2142   0.1226   0.2367   0.1693   0.1894   0.1777   4.5473   1.5513   4.2417   1.5743 0.3056521 2.210218 
1 1 1   22   30   15 o   3.9525   1.0756   0.1511   0.1198   0.1541   0.1636   0.1476   0.1759   3.9471   1.4998   3.9580   1.5421 -0.1088762E-01 2.151153 
1 1 1   22   30   16 o   7.9988   0.7623   0.6912   0.1214   0.6651   0.1629   0.7238   0.1821   7.8532   1.0368   8.1445   1.1176 -0.2912426 1.524523 
1 1 1   22   30   17 o   7.9415   0.7020   0.6792   0.1114   0.6840   0.1551   0.6740   0.1602   7.9826   0.9714   7.9004   1.0138 0.8221102E-01 1.404068 
1 1 1   22   30   18 o   4.6192   1.0137   0.2566   0.1058   0.3129   0.1469   0.1960   0.1525   5.0962   1.3995   4.1422   1.4670 0.9539580 2.027467 
1 1 1   22   30   19 o   3.4772   0.9798   0.1071   0.1021   0.1047   0.1415   0.1097   0.1476   3.4453   1.3715   3.5091   1.3995 -0.6381130E-01 1.959514 
1 1 1   22   30   20 o   5.9493   0.8491   0.4132   0.0974   0.4119   0.1341   0.4146   0.1417   5.9636   1.1661   5.9350   1.2344 0.2861357E-01 1.698128 
1 1 1   22   30   21 o   6.6836   0.7183   0.4952   0.0960   0.4857   0.1330   0.5055   0.1386   6.6247   1.0040   6.7425   1.0276 -0.1178069 1.436597 
1 1 1   22   30   22 o   8.7233   0.5218   0.8090   0.0909   0.8149   0.1255   0.8026   0.1318   8.7717   0.7156   8.6750   0.7597 0.9665871E-01 1.043636 
1 1 1   22   30   23 f   7.0325   0.6342   0.5463   0.0887   0.5816   0.1226   0.5075   0.1286   7.3126   0.8382   6.7525   0.9520 0.5601821 1.268457 
1 1 1   22   30   24 o   2.5227   0.8081  -0.0279   0.0885  -0.0485   0.1244  -0.0069   0.1258   2.4246   1.1143   2.6209   1.1708 -0.1962965 1.616283 
1 1 1   22   30   25 o   3.7396   0.9114   0.1674   0.0830   0.1440   0.1148   0.1931   0.1202   3.5272   1.2704   3.9519   1.3073 -0.4247229 1.822852 
1 1 1   22   30   26 o   3.5950   0.9246   0.1509   0.0862   0.1429   0.1260   0.1579   0.1182   3.5430   1.3235   3.6470   1.2916 -0.1039982 1.849279 
1 1 1   22   30   27 o   5.6231   0.7098   0.3551   0.0771   0.2743   0.1035   0.4556   0.1155   4.8123   1.0995   6.4340   0.8979 -1.621636 1.419512 
1 1 1   22   30   28 o   3.5700   0.8633   0.1505   0.0746   0.1692   0.1026   0.1295   0.1088   3.7482   1.2063   3.3918   1.2354 0.3564532 1.726677 
1 1 1   22   30   29 o   3.8233   0.9049   0.1780   0.0810   0.1788   0.1063   0.1770   0.1249   3.8361   1.2274   3.8105   1.3300 0.2553415E-01 1.809832 
1 1 1   22   30   30 f   3.1970   0.8095   0.0884   0.0734  -0.0058   0.1002   0.1973   0.1077   2.3811   1.0555   4.0129   1.2276 -1.631869 1.618966 
1 1 1   22   30   31 o   2.6006   0.7962   0.0197   0.0763   0.0106   0.1106   0.0280   0.1053   2.5748   1.1276   2.6265   1.1243 -0.5175257E-01 1.592346 
1 1 1   22   30   32 o   2.2488   0.7183  -0.0270   0.0694  -0.0048   0.0950  -0.0523   0.1015   2.3325   1.0317   2.1652   0.9996 0.1672275 1.436549 
1 1 1   22   30   33 o   2.6522   0.7600   0.0522   0.0627   0.0602   0.0878   0.0439   0.0896   2.7079   1.0798   2.5966   1.0698 0.1113591 1.519981 
1 1 1   22   30   34 o   4.8572   0.6326   0.2627   0.0595   0.2628   0.0789   0.2626   0.0905   4.9338   0.7996   4.7807   0.9806 0.1531272 1.265244 
1 1 1   22   30   35 o   3.2253   0.7152   0.1181   0.0522   0.0917   0.0732   0.1455   0.0745   2.9141   1.0176   3.5365   1.0053 -0.6223950 1.430461 
1 1 1   22   30   36 o   2.6938   0.6994   0.0720   0.0498   0.0843   0.0696   0.0592   0.0714   2.8180   0.9917   2.5697   0.9866 0.2482989 1.398867 
1 1 1   22   30   37 o   4.8664   0.4606   0.2493   0.0446   0.2212   0.0622   0.2791   0.0641   4.5726   0.6804   5.1602   0.6210 -0.5876551 0.9211193 
1 1 1   22   30   38 o   2.2947   0.6191   0.0245   0.0452  -0.0420   0.0638   0.0915   0.0640   1.7074   0.7898   2.8820   0.9537 -1.174639 1.238256 
1 1 1   22   30   39 o   2.0482   0.6169   0.0107   0.0444   0.0130   0.0634   0.0085   0.0623   2.0743   0.8798   2.0221   0.8650 0.5218363E-01 1.233799 
1 1 1   22   30   40 o   1.7864   0.5693  -0.0230   0.0433  -0.0409   0.0616  -0.0056   0.0608   1.6782   0.7763   1.8947   0.8328 -0.2164811 1.138504 
1 1 1   22   31    0 o   6.9008   0.9704   0.5521   0.1685   0.5521   0.1685   0.5521   0.1685   6.9008   1.3723   6.9008   1.3723 0.000000 0.000000 
1 1 1   22   31    1 o   3.7465   1.0409   0.1078   0.1192   0.1993   0.1685   0.0162   0.1687   4.2712   1.5392   3.2218   1.4018 1.049431 2.081850 
1 1 1   22   31    2 o   6.8152   0.8884   0.5259   0.1165   0.5335   0.1680   0.5188   0.1617   6.8538   1.2731   6.7767   1.2393 0.7715607E-01 1.776739 
1 1 1   22   31    3 o   4.5115   1.0868   0.2285   0.1197   0.1616   0.1654   0.3020   0.1733   4.0037   1.5118   5.0192   1.5618 -1.015512 2.173643 
1 1 1   22   31    4 o   4.8252   1.1242   0.2766   0.1257   0.2889   0.1810   0.2652   0.1746   4.9117   1.6040   4.7386   1.5755 0.1730676 2.248369 
1 1 1   22   31    5 o   13.038   0.4836   1.7576   0.1260   1.6698   0.1783   1.8451   0.1780   12.702   0.7019   13.375   0.6656 -0.6729069 0.9672951 
1 1 1   22   31    6 o   7.8672   0.7764   0.6742   0.1211   0.5736   0.1696   0.7789   0.1730   7.2219   1.1739   8.5125   1.0164 -1.290633 1.552822 
1 1 1   22   31    7 o   11.612   0.5280   1.4037   0.1226   1.3811   0.1714   1.4274   0.1754   11.518   0.7439   11.706   0.7494 -0.1878586 1.055947 
1 1 1   22   31    8 o   8.6533   0.7015   0.8052   0.1212   0.8070   0.1665   0.8032   0.1767   8.6838   0.9585   8.6228   1.0247 0.6094074E-01 1.403076 
1 1 1   22   31    9 o   3.0988   0.9626  -0.0207   0.1195   0.0877   0.1714  -0.1233   0.1667   3.5563   1.4734   2.6414   1.2392 0.9148638 1.925266 
1 1 1   22   31   10 o   8.9459   0.6728   0.8562   0.1197   0.9826   0.1748   0.7446   0.1643   9.5907   0.9115   8.3011   0.9898 1.289665 1.345547 
1 1 1   22   31   11 o   8.0753   0.7025   0.7069   0.1134   0.7355   0.1625   0.6798   0.1583   8.2386   0.9863   7.9120   1.0006 0.3266139 1.404994 
1 1 1   22   31   12 o   3.4672   0.9947   0.0961   0.1079   0.1304   0.1561   0.0647   0.1494   3.6790   1.4483   3.2555   1.3638 0.4235270 1.989332 
1 1 1   22   31   13 o   6.1778   0.9188   0.4744   0.1104   0.5780   0.1444   0.3289   0.1712   7.2702   0.9930   5.0853   1.5461 2.184834 1.837501 
1 1 1   22   31   14 o   5.4058   0.9533   0.3614   0.1039   0.4228   0.1427   0.2920   0.1517   5.9868   1.2339   4.8249   1.4534 1.161846 1.906505 
1 1 1   22   31   15 f   10.032   0.5191   1.0683   0.1036   1.1449   0.1436   0.9852   0.1497   10.441   0.6876   9.6219   0.7778 0.8194609 1.038156 
1 1 1   22   31   16 o   2.8594   0.8991   0.0034   0.1029   0.0225   0.1362  -0.0221   0.1572   2.8771   1.2556   2.8417   1.2873 0.3537297E-01 1.798271 
1 1 1   22   31   17 o   8.5356   0.5676   0.7872   0.0963   0.8115   0.1309   0.7585   0.1422   8.7181   0.7507   8.3530   0.8514 0.3650637 1.135110 
1 1 1   22   31   18 o   6.2692   0.7696   0.4581   0.0934   0.4995   0.1286   0.4120   0.1358   6.6925   0.9606   5.8460   1.2025 0.8464947 1.539104 
1 1 1   22   31   19 o   8.7408   0.5291   0.8201   0.0919   0.9210   0.1299   0.7190   0.1300   9.3188   0.6971   8.1627   0.7962 1.156097 1.058220 
1 1 1   22   31   20 o   6.3537   0.7161   0.4606   0.0885   0.4940   0.1230   0.4248   0.1273   6.6846   0.9198   6.0228   1.0977 0.6618028 1.432120 
1 1 1   22   31   21 o   5.4498   0.8042   0.3579   0.0866   0.4647   0.1211   0.2463   0.1238   6.4726   0.9354   4.4269   1.3086 2.045704 1.608497 
1 1 1   22   31   22 o   4.9553   0.8416   0.2978   0.0824   0.2948   0.1142   0.3012   0.1191   4.9411   1.1722   4.9694   1.2081 -0.2833605E-01 1.683265 
1 1 1   22   31   23 f   5.2737   0.7802   0.3239   0.0814   0.4156   0.1190   0.2434   0.1115   6.0943   0.9764   4.4532   1.2172 1.641095 1.560478 
1 1 1   22   31   24 o   5.9812   0.6426   0.4022   0.0738   0.4590   0.1022   0.3403   0.1067   6.5304   0.7823   5.4319   1.0196 1.098439 1.285115 
1 1 1   22   31   25 o   4.4961   0.8662   0.2490   0.0809   0.2888   0.1143   0.2093   0.1144   4.8819   1.1819   4.1102   1.2666 0.7716908 1.732409 
1 1 1   22   31   26 o   4.7470   0.7745   0.2758   0.0762   0.3679   0.1031   0.1653   0.1129   5.7860   0.8912   3.7080   1.2670 2.077968 1.549007 
1 1 1   22   31   27 o   2.6398   0.7935   0.0317   0.0732   0.0187   0.1014   0.0459   0.1059   2.5341   1.0943   2.7456   1.1493 -0.2114377 1.586935 
1 1 1   22   31   28 o   2.6696   0.7964   0.0376   0.0726   0.0332   0.0982   0.0431   0.1078   2.5965   1.0976   2.7426   1.1542 -0.1460164 1.592770 
1 1 1   22   31   29 o   2.4787   0.7486   0.0199   0.0662  -0.0045   0.0926   0.0454   0.0946   2.3074   1.0198   2.6500   1.0961 -0.3425777 1.497172 
1 1 1   22   31   30 o   5.0677   0.6485   0.2838   0.0641   0.3257   0.0965   0.2508   0.0858   5.4468   0.8854   4.6887   0.9477 0.7581606 1.296958 
1 1 1   22   31   31 o   2.8850   0.7076   0.0738   0.0563  -0.0030   0.0791   0.1529   0.0802   2.1595   0.9496   3.6105   1.0492 -1.451013 1.415105 
1 1 1   22   31   32 o   3.1029   0.7126   0.1046   0.0535   0.1546   0.0758   0.0546   0.0757   3.6432   1.0070   2.5626   1.0085 1.080537 1.425137 
1 1 1   22   31   33 o   2.2555   0.6782   0.0120   0.0537  -0.0108   0.0715   0.0414   0.0813   2.0094   0.8910   2.5016   1.0227 -0.4922767 1.356364 
1 1 1   22   31   34 o   3.6088   0.6564   0.1496   0.0477   0.1434   0.0687   0.1553   0.0663   3.5282   0.9521   3.6895   0.9038 -0.1613195 1.312770 
1 1 1   22   31   35 o   2.8039   0.6679   0.0819   0.0461   0.0465   0.0648   0.1183   0.0657   2.3900   0.9348   3.2179   0.9542 -0.8279064 1.335783 
1 1 1   22   31   36 o   2.7932   0.6403   0.0820   0.0431   0.1220   0.0614   0.0432   0.0605   3.2716   0.9072   2.3148   0.9037 0.9567676 1.280508 
1 1 1   22   31   37 o   2.1937   0.6203   0.0330   0.0413   0.0247   0.0585   0.0413   0.0584   2.1134   0.8665   2.2739   0.8878 -0.1605301 1.240573 
1 1 1   22   32    0 o   3.5801   1.2066   0.2141   0.1387   0.2141   0.1387   0.2141   0.1387   3.5801   1.7064   3.5801   1.7064 0.000000 0.000000 
1 1 1   22   32    1 o   4.2434   0.9917   0.2209   0.0985   0.1917   0.1389   0.2503   0.1396   4.0032   1.4019   4.4836   1.4030 -0.4803891 1.983305 
1 1 1   22   32    2 o   7.3748   0.6587   0.5947   0.0970   0.5655   0.1383   0.6229   0.1360   7.1748   0.9640   7.5749   0.8980 -0.4000545 1.317428 
1 1 1   22   32    3 o   3.2693   0.9460   0.0825   0.0994   0.0406   0.1390   0.1264   0.1423   3.0052   1.2893   3.5334   1.3848 -0.5282407 1.892084 
1 1 1   22   32    4 o   2.6149   0.8445  -0.0458   0.0992  -0.0445   0.1377  -0.0472   0.1432   2.5953   1.1842   2.6345   1.2043 -0.3913879E-01 1.688990 
1 1 1   22   32    5 o   4.7711   0.9683   0.2910   0.1020   0.1952   0.1523   0.3690   0.1374   4.0235   1.4621   5.5187   1.2700 -1.495166 1.936651 
1 1 1   22   32    6 o   11.918   0.4181   1.4667   0.0993   1.3687   0.1334   1.5885   0.1486   11.482   0.5807   12.353   0.6016 -0.8710537 0.8361564 
1 1 1   22   32    7 o   5.7238   0.8594   0.3927   0.0955   0.3486   0.1332   0.4393   0.1370   5.3448   1.2640   6.1027   1.1646 -0.7578635 1.718726 
1 1 1   22   32    8 o   3.4057   0.9559   0.1148   0.0983   0.1452   0.1305   0.0748   0.1497   3.5881   1.3454   3.2233   1.3584 0.3647420 1.911894 
1 1 1   22   32    9 o   4.6212   0.8831   0.2666   0.0948   0.4152   0.1314   0.1057   0.1368   5.9161   1.1516   3.3263   1.3390 2.589880 1.766151 
1 1 1   22   32   10 o   2.7223   0.8628  -0.0109   0.0979   0.0266   0.1396  -0.0472   0.1373   2.8950   1.2672   2.5496   1.1711 0.3454714 1.725506 
1 1 1   22   32   11 o   3.8309   0.9610   0.1757   0.0942   0.2284   0.1344   0.1249   0.1320   4.2335   1.3820   3.4282   1.3358 0.8052745 1.922091 
1 1 1   22   32   12 f   6.2190   0.7506   0.4449   0.0915   0.4450   0.1283   0.4448   0.1306   6.2740   1.0226   6.1639   1.0990 0.1100950 1.501148 
1 1 1   22   32   13 o   3.3938   0.9294   0.1215   0.0900   0.1047   0.1250   0.1395   0.1296   3.2615   1.2921   3.5261   1.3362 -0.2645900 1.858756 
1 1 1   22   32   14 o   2.8485   0.8614   0.0189   0.0924   0.1085   0.1282  -0.0782   0.1334   3.3021   1.3083   2.3948   1.1208 0.9072437 1.722766 
1 1 1   22   32   15 o   2.9205   0.8662   0.0395   0.0890  -0.0343   0.1243   0.1171   0.1275   2.4840   1.1312   3.3570   1.3121 -0.8730099 1.732393 
1 1 1   22   32   16 o   2.4494   0.7954  -0.0517   0.0905  -0.0110   0.1224  -0.1011   0.1346   2.5707   1.1514   2.3280   1.0976 0.2427778 1.590765 
1 1 1   22   32   17 o   4.3863   0.8494   0.2330   0.0792   0.1615   0.1094   0.3117   0.1149   3.6731   1.2472   5.0996   1.1534 -1.426543 1.698766 
1 1 1   22   32   18 o   5.3979   0.7358   0.3470   0.0765   0.4690   0.1068   0.2181   0.1097   6.5836   0.8113   4.2121   1.2279 2.371487 1.471684 
1 1 1   22   32   19 o   3.3566   0.8828   0.1241   0.0790   0.1228   0.1086   0.1256   0.1152   3.3343   1.2320   3.3788   1.2648 -0.4454446E-01 1.765661 
1 1 1   22   32   20 o   4.5084   0.8388   0.2478   0.0767   0.2556   0.1048   0.2389   0.1124   4.6125   1.1411   4.4044   1.2298 0.2080784 1.677676 
1 1 1   22   32   21 o   3.8132   0.8948   0.1685   0.0822   0.1060   0.1107   0.2453   0.1227   3.2049   1.2287   4.4215   1.3012 -1.216593 1.789689 
1 1 1   22   32   22 o   2.7007   0.8123   0.0198   0.0809   0.0890   0.1113  -0.0577   0.1178   3.0816   1.2198   2.3197   1.0731 0.7618976 1.624633 
1 1 1   22   32   23 o   4.4352   0.9321   0.2482   0.0893   0.2804   0.1258   0.2155   0.1269   4.7322   1.2928   4.1381   1.3431 0.5941854 1.864187 
1 1 1   22   32   24 o   2.5213   0.7880   0.0008   0.0782  -0.0057   0.1142   0.0065   0.1074   2.5211   1.1212   2.5216   1.1076 -0.4987717E-03 1.575979 
1 1 1   22   32   25 o   2.2857   0.7312  -0.0268   0.0718  -0.0198   0.1010  -0.0340   0.1021   2.3141   1.0409   2.2573   1.0273 0.5680156E-01 1.462439 
1 1 1   22   32   26 o   2.6814   0.7945   0.0400   0.0724   0.0634   0.0994   0.0136   0.1057   2.8180   1.1386   2.5449   1.1085 0.2730629 1.589083 
1 1 1   22   32   27 f   2.2443   0.7085  -0.0163   0.0655   0.0066   0.0905  -0.0416   0.0950   2.3499   1.0245   2.1387   0.9790 0.2111924 1.417025 
1 1 1   22   32   28 o   2.7665   0.7417   0.0730   0.0565   0.0815   0.0819   0.0654   0.0781   2.8550   1.0670   2.6781   1.0306 0.1768224 1.483426 
1 1 1   22   32   29 o   2.1839   0.6789  -0.0090   0.0577   0.0242   0.0866  -0.0355   0.0773   2.4241   1.0279   1.9437   0.8871 0.4804280 1.357745 
1 1 1   22   32   30 o   2.5905   0.6923   0.0576   0.0510   0.0217   0.0721   0.0935   0.0721   2.2503   0.9454   2.9308   1.0116 -0.6805296 1.384589 
1 1 1   22   32   31 o   3.4670   0.6574   0.1374   0.0484   0.1857   0.0687   0.0901   0.0681   4.0555   0.8725   2.8784   0.9837 1.177115 1.314880 
1 1 1   22   32   32 o   2.3160   0.6728   0.0228   0.0505  -0.0073   0.0663   0.0645   0.0781   1.9619   0.8655   2.6701   1.0302 -0.7081674 1.345543 
1 1 1   22   32   33 o   2.7485   0.6475   0.0784   0.0442   0.1172   0.0617   0.0375   0.0633   3.2076   0.9159   2.2894   0.9154 0.9182732 1.294932 
1 1 1   22   32   34 f   4.8098   0.4050   0.2425   0.0385   0.2812   0.0543   0.2033   0.0547   5.2150   0.5208   4.4045   0.6205 0.8104897 0.8100929 
1 1 1   22   33    0 o   3.4538   1.1082   0.1945   0.1161   0.1945   0.1161   0.1945   0.1161   3.4538   1.5672   3.4538   1.5672 0.000000 0.000000 
1 1 1   22   33    1 o   4.0912   0.8666   0.2018   0.0823   0.1098   0.1160   0.2949   0.1167   3.2565   1.2556   4.9258   1.1949 -1.669340 1.733260 
1 1 1   22   33    2 o   3.3181   0.8814   0.1164   0.0809   0.0775   0.1146   0.1551   0.1143   3.0180   1.2212   3.6181   1.2713 -0.6001303 1.762802 
1 1 1   22   33    3 o   3.1887   0.8797   0.0976   0.0824   0.0582   0.1167   0.1368   0.1164   2.9060   1.2106   3.4713   1.2766 -0.5653691 1.759349 
1 1 1   22   33    4 o   2.3297   0.7561  -0.0660   0.0831   0.0147   0.1170  -0.1481   0.1180   2.6543   1.1611   2.0051   0.9690 0.6491492 1.512298 
1 1 1   22   33    5 o   2.9022   0.8497   0.0563   0.0815   0.0946   0.1165   0.0195   0.1142   3.1489   1.2472   2.6556   1.1544 0.4932873 1.699440 
1 1 1   22   33    6 f   2.5561   0.8097  -0.0116   0.0856  -0.0193   0.1229  -0.0044   0.1194   2.5364   1.1442   2.5758   1.1459 -0.3939867E-01 1.619301 
1 1 1   22   33    7 o   4.2534   0.8796   0.2235   0.0796   0.2346   0.1124   0.2123   0.1128   4.3622   1.2336   4.1446   1.2541 0.2175870 1.759125 
1 1 1   22   33    8 o   3.5569   0.8927   0.1474   0.0803   0.1715   0.1124   0.1222   0.1149   3.7639   1.2638   3.3500   1.2611 0.4139233 1.785423 
1 1 1   22   33    9 o   10.518   0.4065   1.1556   0.0850   1.2952   0.1203   1.0163   0.1202   11.181   0.5379   9.8551   0.6097 1.325383 0.8130750 
1 1 1   22   33   10 o   5.7204   0.6978   0.3719   0.0777   0.3941   0.1073   0.3475   0.1125   5.9844   0.8969   5.4564   1.0693 0.5280213 1.395655 
1 1 1   22   33   11 o   3.5484   0.8831   0.1467   0.0786   0.1190   0.1123   0.1733   0.1100   3.3161   1.2471   3.7807   1.2506 -0.4645693 1.766134 
1 1 1   22   33   12 o   3.6256   0.8661   0.1566   0.0747   0.1649   0.1031   0.1475   0.1084   3.7056   1.2108   3.5456   1.2388 0.1600690 1.732179 
1 1 1   22   33   13 o   2.3984   0.7625  -0.0186   0.0766  -0.0122   0.1088  -0.0250   0.1078   2.4353   1.0884   2.3615   1.0682 0.7385874E-01 1.524989 
1 1 1   22   33   14 o   5.0394   0.7501   0.2919   0.0752   0.1950   0.1020   0.4071   0.1112   4.0077   1.1883   6.0710   0.9157 -2.063254 1.500167 
1 1 1   22   33   15 o   2.6133   0.7955   0.0217   0.0758   0.0455   0.1076  -0.0017   0.1067   2.7562   1.1562   2.4704   1.0929 0.2858267 1.590966 
1 1 1   22   33   16 f   6.1791   0.6766   0.4330   0.0803   0.4678   0.1086   0.3910   0.1194   6.5652   0.8269   5.7930   1.0712 0.7722092 1.353297 
1 1 1   22   33   17 o   3.2477   0.8818   0.1096   0.0805   0.1127   0.1116   0.1063   0.1163   3.2630   1.2390   3.2323   1.2552 0.3064489E-01 1.763667 
1 1 1   22   33   18 o   2.3832   0.7664  -0.0323   0.0800  -0.0286   0.1143  -0.0359   0.1121   2.4104   1.0942   2.3559   1.0733 0.5447292E-01 1.532742 
1 1 1   22   33   19 o   4.1400   0.8798   0.2108   0.0789   0.1880   0.1099   0.2350   0.1134   3.9184   1.2474   4.3616   1.2409 -0.4431868 1.759504 
1 1 1   22   33   20 o   3.1286   0.8604   0.0967   0.0774   0.0906   0.1087   0.1030   0.1101   3.0784   1.2095   3.1788   1.2241 -0.1004033 1.720849 
1 1 1   22   33   21 o   3.3047   0.8330   0.1229   0.0695   0.1167   0.1014   0.1284   0.0955   3.2597   1.1923   3.3498   1.1635 -0.9004498E-01 1.665938 
1 1 1   22   33   22 o   2.5314   0.7170   0.0185   0.0619  -0.0667   0.0862   0.1096   0.0891   1.9089   0.8947   3.1538   1.1207 -1.244864 1.434050 
1 1 1   22   33   23 o   3.3848   0.7774   0.1330   0.0603   0.1407   0.0856   0.1253   0.0848   3.4667   1.1007   3.3029   1.0982 0.1637666 1.554865 
1 1 1   22   33   24 o   3.6612   0.6990   0.1545   0.0556   0.0889   0.0780   0.2219   0.0792   2.9077   1.0473   4.4147   0.9261 -1.506989 1.398041 
1 1 1   22   33   25 o   2.4786   0.7226   0.0375   0.0581   0.0448   0.0806   0.0295   0.0839   2.5216   1.0226   2.4356   1.0212 0.8607602E-01 1.445199 
1 1 1   22   33   26 o   2.9496   0.7375   0.0901   0.0571   0.1310   0.0781   0.0434   0.0835   3.3612   1.0490   2.5379   1.0370 0.8232963 1.475062 
1 1 1   22   33   27 o   4.6003   0.5826   0.2370   0.0512   0.3058   0.0724   0.1682   0.0725   5.3796   0.6733   3.8211   0.9510 1.558562 1.165240 
1 1 1   22   33   28 o   2.1069   0.6449  -0.0339   0.0555   0.0594   0.0801  -0.1203   0.0770   2.6408   1.0379   1.5731   0.7658 1.067686 1.289826 
1 1 1   22   33   29 o   2.9264   0.6733   0.0904   0.0492   0.1418   0.0681   0.0345   0.0710   3.5097   0.9477   2.3432   0.9567 1.166513 1.346633 
1 1 1   22   33   30 o   3.0617   0.6573   0.1061   0.0438   0.1019   0.0627   0.1100   0.0611   3.0090   0.9404   3.1145   0.9186 -0.1054423 1.314624 
1 1 1   22   33   31 o   1.8231   0.5811  -0.0239   0.0453  -0.0039   0.0623  -0.0462   0.0658   1.9295   0.8457   1.7166   0.7972 0.2129400 1.162264 
1 1 1   22   34    0 o   1.9289   0.8749   0.0275   0.1043   0.0275   0.1043   0.0275   0.1043   1.9289   1.2373   1.9289   1.2373 0.000000 0.000000 
1 1 1   22   34    1 o   4.8135   0.7722   0.2750   0.0727   0.2495   0.1044   0.2990   0.1014   4.5536   1.1463   5.0735   1.0351 -0.5198298 1.544490 
1 1 1   22   34    2 o   4.2749   0.7954   0.2171   0.0729   0.3141   0.1054   0.1278   0.1011   5.1931   1.0512   3.3568   1.1939 1.836311 1.590716 
1 1 1   22   34    3 o   3.9350   0.8379   0.1874   0.0727   0.2275   0.1023   0.1464   0.1034   4.3394   1.1570   3.5307   1.2122 0.8087227 1.675733 
1 1 1   22   34    4 o   3.1507   0.8450   0.1007   0.0740   0.0738   0.1034   0.1289   0.1059   2.9226   1.1695   3.3787   1.2200 -0.4560578 1.689983 
1 1 1   22   34    5 o   2.7281   0.8043   0.0409   0.0746   0.0821   0.1042  -0.0023   0.1067   2.9894   1.1811   2.4669   1.0919 0.5225534 1.608505 
1 1 1   22   34    6 o   2.6971   0.7986   0.0349   0.0739  -0.0081   0.1022   0.0820   0.1069   2.3894   1.0618   3.0048   1.1933 -0.6154613 1.597293 
1 1 1   22   34    7 o   3.9359   0.8255   0.1880   0.0751   0.1016   0.1102   0.2630   0.1027   3.1692   1.2236   4.7026   1.1083 -1.533397 1.650955 
1 1 1   22   34    8 o   3.5356   0.8424   0.1470   0.0712   0.1690   0.0988   0.1234   0.1026   3.7494   1.1820   3.3218   1.2007 0.4275258 1.684876 
1 1 1   22   34    9 o   3.1611   0.8390   0.1051   0.0717   0.1030   0.0994   0.1073   0.1037   3.1344   1.1746   3.1877   1.1984 -0.5324435E-01 1.678058 
1 1 1   22   34   10 o   5.6016   0.6925   0.3566   0.0749   0.3687   0.1000   0.3411   0.1130   5.8101   0.8603   5.3931   1.0853 0.4169478 1.384981 
1 1 1   22   34   11 o   3.9460   0.8559   0.1893   0.0742   0.1693   0.1043   0.2098   0.1056   3.7474   1.2173   4.1446   1.2036 -0.3972125 1.711857 
1 1 1   22   34   12 o   3.1411   0.8617   0.0980   0.0774   0.1056   0.1128   0.0912   0.1064   3.2112   1.2381   3.0709   1.1989 0.1402674 1.723483 
1 1 1   22   34   13 o   3.0562   0.8437   0.0855   0.0751   0.0536   0.1023   0.1229   0.1107   2.7701   1.1422   3.3423   1.2419 -0.5721767 1.687326 
1 1 1   22   34   14 o   4.8322   0.8110   0.2811   0.0783   0.2160   0.1097   0.3486   0.1117   4.1915   1.2293   5.4728   1.0582 -1.281221 1.622011 
1 1 1   22   34   15 o   5.1922   0.7068   0.3102   0.0707   0.3170   0.0986   0.3030   0.1013   5.2702   0.9714   5.1142   1.0269 0.1560240 1.413615 
1 1 1   22   34   16 o   4.8437   0.7770   0.2774   0.0734   0.2717   0.0996   0.2840   0.1086   4.8121   1.0628   4.8753   1.1338 -0.6317139E-01 1.554090 
1 1 1   22   34   17 o   2.5559   0.7669   0.0275   0.0687   0.0500   0.0958   0.0038   0.0985   2.6933   1.1072   2.4185   1.0615 0.2747567 1.533853 
1 1 1   22   34   18 o   5.0997   0.6029   0.2859   0.0600   0.2609   0.0830   0.3135   0.0870   4.8149   0.8951   5.3846   0.8079 -0.5696540 1.205767 
1 1 1   22   34   19 o   2.6967   0.7639   0.0571   0.0629   0.0403   0.0887   0.0740   0.0893   2.5622   1.0608   2.8313   1.0995 -0.2690566 1.527775 
1 1 1   22   34   20 o   2.8947   0.7501   0.0849   0.0575   0.1089   0.0816   0.0612   0.0811   3.1253   1.0762   2.6642   1.0453 0.4611363 1.500245 
1 1 1   22   34   21 o   2.1627   0.6719  -0.0047   0.0563   0.0146   0.0806  -0.0231   0.0788   2.2940   0.9829   2.0313   0.9162 0.2627161 1.343715 
1 1 1   22   34   22 f   3.0038   0.7381   0.0986   0.0545   0.1073   0.0764   0.0895   0.0777   3.0956   1.0423   2.9120   1.0454 0.1836095 1.476204 
1 1 1   22   34   23 o   2.2915   0.6753   0.0177   0.0532  -0.0218   0.0747   0.0585   0.0759   1.9839   0.8936   2.5990   1.0128 -0.6150978 1.350624 
1 1 1   22   34   24 o   2.0812   0.6438  -0.0029   0.0513  -0.0197   0.0728   0.0137   0.0724   1.9710   0.8854   2.1914   0.9348 -0.2203915 1.287600 
1 1 1   22   34   25 o   2.0886   0.6436   0.0010   0.0505   0.0076   0.0698  -0.0063   0.0733   2.1141   0.9104   2.0632   0.9101 0.5087280E-01 1.287291 
1 1 1   22   34   26 o   2.6009   0.6646   0.0653   0.0456   0.0371   0.0649   0.0928   0.0642   2.3026   0.9245   2.8991   0.9550 -0.5965443 1.329129 
1 1 1   22   34   27 o   1.8481   0.5836  -0.0242   0.0459  -0.0668   0.0678   0.0120   0.0625   1.6433   0.7760   2.0528   0.8719 -0.4094278 1.167198 
1 1 1   22   35    0 o   4.9505   0.7273   0.2869   0.0898   0.2869   0.0898   0.2869   0.0898   4.9505   1.0286   4.9505   1.0286 0.000000 0.000000 
1 1 1   22   35    1 o   2.5187   0.7557   0.0273   0.0663   0.0388   0.0937   0.0157   0.0939   2.5949   1.0832   2.4425   1.0540 0.1524119 1.511354 
1 1 1   22   35    2 o   4.1869   0.7418   0.2051   0.0626   0.2514   0.0910   0.1634   0.0864   4.6590   1.0048   3.7149   1.0914 0.9440384 1.483515 
1 1 1   22   35    3 o   3.3021   0.7911   0.1247   0.0623   0.1286   0.0887   0.1210   0.0874   3.3416   1.1231   3.2627   1.1146 0.7892585E-01 1.582274 
1 1 1   22   35    4 o   2.5534   0.7482   0.0385   0.0629   0.0241   0.0884   0.0533   0.0895   2.4416   1.0371   2.6651   1.0788 -0.2235031 1.496469 
1 1 1   22   35    5 o   2.3829   0.7220   0.0087   0.0634  -0.0347   0.0896   0.0522   0.0898   2.1076   0.9600   2.6583   1.0787 -0.5507519 1.444037 
1 1 1   22   35    6 o   7.5473   0.4136   0.5947   0.0623   0.5641   0.0888   0.6244   0.0875   7.3454   0.6045   7.7492   0.5646 -0.4037762 0.8271305 
1 1 1   22   35    7 o   2.7391   0.7752   0.0574   0.0655   0.0271   0.0920   0.0886   0.0932   2.4977   1.0594   2.9805   1.1320 -0.4827769 1.550372 
1 1 1   22   35    8 o   2.2427   0.7081  -0.0181   0.0657   0.0126   0.0915  -0.0507   0.0943   2.3989   1.0380   2.0866   0.9633 0.3123469 1.416132 
1 1 1   22   35    9 o   2.4981   0.7666   0.0049   0.0728   0.0521   0.1038  -0.0407   0.1020   2.7717   1.1476   2.2245   1.0167 0.5472605 1.533173 
1 1 1   22   35   10 o   2.2539   0.7059  -0.0252   0.0660   0.0401   0.0934  -0.0906   0.0934   2.6014   1.0833   1.9063   0.9053 0.6951696 1.411716 
1 1 1   22   35   11 f   2.7347   0.7684   0.0612   0.0635   0.0815   0.0883   0.0394   0.0913   2.8912   1.1008   2.5782   1.0723 0.3129981 1.536720 
1 1 1   22   35   12 o   3.6337   0.7404   0.1505   0.0624   0.0656   0.0880   0.2364   0.0885   2.7534   1.0862   4.5141   1.0066 -1.760626 1.480879 
1 1 1   22   35   13 o   2.1978   0.6805  -0.0191   0.0605   0.0446   0.0853  -0.0837   0.0858   2.5623   1.0474   1.8333   0.8692 0.7289723 1.361065 
1 1 1   22   35   14 o   2.4964   0.7200   0.0415   0.0570   0.0544   0.0788   0.0273   0.0826   2.5871   1.0254   2.4058   1.0112 0.1812875 1.440085 
1 1 1   22   35   15 o   2.5031   0.6955   0.0372   0.0549  -0.0194   0.0769   0.0958   0.0783   2.0281   0.9105   2.9780   1.0516 -0.9498930 1.390949 
1 1 1   22   35   16 o   1.8825   0.6163  -0.0482   0.0550  -0.0435   0.0751  -0.0537   0.0806   1.8701   0.8621   1.8950   0.8808 -0.2489197E-01 1.232504 
1 1 1   22   35   17 o   2.6441   0.7021   0.0663   0.0507   0.0790   0.0702   0.0524   0.0733   2.7660   0.9936   2.5222   0.9923 0.2437236 1.404246 
1 1 1   22   35   18 o   1.8447   0.5981  -0.0474   0.0515  -0.0027   0.0720  -0.0943   0.0737   2.0713   0.9085   1.6181   0.7782 0.4531878 1.196229 
1 1 1   22   35   19 o   3.7457   0.6309   0.1601   0.0467   0.1729   0.0650   0.1464   0.0671   3.9192   0.8525   3.5723   0.9302 0.3469563 1.261805 
1 1 1   22   35   20 o   3.4758   0.6480   0.1384   0.0467   0.1748   0.0660   0.1020   0.0661   3.9372   0.8616   3.0144   0.9682 0.9228013 1.296065 
1 1 1   22   35   21 o   4.3896   0.5104   0.2112   0.0428   0.2407   0.0584   0.1769   0.0630   4.7966   0.6091   3.9826   0.8190 0.8139479 1.020721 
1 1 1   22   35   22 f   2.3511   0.6472   0.0451   0.0439   0.0364   0.0639   0.0528   0.0604   2.2855   0.9174   2.4166   0.9133 -0.1311109 1.294461 
1 1 1   22   36    0 o   2.5326   0.8674   0.1028   0.0719   0.1028   0.0719   0.1028   0.0719   2.5326   1.2267   2.5326   1.2267 0.000000 0.000000 
1 1 1   22   36    1 o   1.8650   0.6118  -0.0507   0.0546  -0.0422   0.0784  -0.0586   0.0762   1.9216   0.8836   1.8085   0.8466 0.1131417 1.223691 
1 1 1   22   36    2 o   7.0370   0.3367   0.5082   0.0473   0.5578   0.0684   0.4628   0.0655   7.3703   0.4637   6.7037   0.4883 0.6665182 0.6733850 
1 1 1   22   36    3 o   1.9980   0.6372  -0.0266   0.0544  -0.0015   0.0768  -0.0519   0.0771   2.1407   0.9386   1.8552   0.8621 0.2855359 1.274432 
1 1 1   22   36    4 o   2.5021   0.7200   0.0428   0.0567   0.0393   0.0790   0.0464   0.0813   2.4632   1.0079   2.5411   1.0285 -0.7787609E-01 1.440033 
1 1 1   22   36    5 o   2.6658   0.7167   0.0636   0.0538   0.0387   0.0751   0.0899   0.0770   2.4193   0.9848   2.9123   1.0414 -0.4930184 1.433345 
1 1 1   22   36    6 o   1.9852   0.6342  -0.0266   0.0541  -0.0115   0.0761  -0.0422   0.0771   2.0661   0.9173   1.9044   0.8760 0.1616505 1.268398 
1 1 1   22   36    7 o   2.7836   0.7110   0.0773   0.0516   0.0511   0.0717   0.1055   0.0745   2.4966   0.9816   3.0706   1.0289 -0.5740068 1.422034 
1 1 1   22   36    8 o   1.9239   0.6131  -0.0258   0.0504  -0.0005   0.0709  -0.0516   0.0716   2.0717   0.9051   1.7762   0.8274 0.2955229 1.226296 
1 1 1   22   36    9 o   2.3614   0.6704   0.0380   0.0488   0.0212   0.0684   0.0555   0.0697   2.2023   0.9227   2.5206   0.9729 -0.3183100 1.340808 
1 1 1   22   36   10 o   2.8440   0.6786   0.0847   0.0474   0.0506   0.0663   0.1206   0.0679   2.4437   0.9477   3.2443   0.9715 -0.8005927 1.357160 
1 1 1   22   36   11 o   3.6798   0.6157   0.1534   0.0447   0.1371   0.0629   0.1701   0.0636   3.4669   0.8999   3.8926   0.8406 -0.4256923 1.231391 
1 1 1   22   36   12 o   1.9511   0.6123  -0.0114   0.0476  -0.0147   0.0652  -0.0077   0.0698   1.8946   0.8447   2.0076   0.8866 -0.1130366 1.224509 
1 1 1   22   36   13 o   2.9877   0.6740   0.0995   0.0455   0.1123   0.0659   0.0879   0.0630   3.1404   0.9602   2.8350   0.9462 0.3053920 1.348045 
1 1 1   22   36   14 o   2.5672   0.6441   0.0630   0.0435   0.0980   0.0613   0.0273   0.0618   2.9572   0.9303   2.1771   0.8911 0.7801123 1.288203 
1 1 1   22   36   15 o   4.0662   0.5202   0.1809   0.0407   0.1814   0.0573   0.1804   0.0580   4.0749   0.7289   4.0575   0.7424 0.1734829E-01 1.040430 
1 1 1   22   36   16 o   2.3627   0.6420   0.0470   0.0433   0.0625   0.0581   0.0275   0.0651   2.5075   0.9035   2.2178   0.9122 0.2896914 1.283902 
1 1 1   22   37    0 o   2.2527   0.8421   0.0817   0.0710   0.0817   0.0710   0.0817   0.0710   2.2527   1.1909   2.2527   1.1909 0.000000 0.000000 
1 1 1   22   37    1 o   2.4170   0.6740   0.0448   0.0484   0.0289   0.0678   0.0612   0.0690   2.2612   0.9309   2.5728   0.9750 -0.3115840 1.347986 
1 1 1   22   37    2 o   3.9665   0.5991   0.1762   0.0462   0.1538   0.0639   0.2007   0.0668   3.6815   0.8782   4.2514   0.8150 -0.5699306 1.198104 
1 1 1   22   37    3 o   2.3436   0.6509   0.0338   0.0469   0.0774   0.0680  -0.0058   0.0648   2.7359   0.9784   1.9512   0.8587 0.7846391 1.301799 
1 1 1   22   37    4 o   4.6084   0.4861   0.2239   0.0447   0.2033   0.0612   0.2475   0.0654   4.3780   0.6985   4.8387   0.6761 -0.4607205 0.9721178 
1 1 1   22   37    5 o   2.1820   0.6431   0.0075   0.0497  -0.0422   0.0694   0.0596   0.0711   1.7931   0.8273   2.5710   0.9849 -0.7778718 1.286298 
1 1 1   23    1    0 o  276.130   2.4150  763.068   18.855  763.068   18.855  763.068   18.855  276.130   3.4154  276.130   3.4154 0.000000 0.000000 
1 1 1   23    1    1 o  126.428   1.9717  157.472   4.9269  145.082   6.4032  175.453   7.7139  120.427   2.6586  132.429   2.9125 -12.00137 3.943392 
1 1 1   23    1    2 o  156.153   2.2460  245.552   6.5890  248.659   8.0674  239.326   11.420  157.661   2.5585  154.645   3.6922 3.016663 4.492006 
1 1 1   23    1    3 o  224.859   2.0707  506.246   9.3044  518.065   12.989  493.790   13.335  227.560   2.8540  222.159   3.0011 5.400558 4.141499 
1 1 1   23    1    4 o  127.106   1.8664  162.106   4.6990  165.301   6.2613  157.987   7.1101  128.548   2.4354  125.665   2.8290 2.883286 3.732873 
1 1 1   23    1    5 o  183.682   1.7775  336.541   6.5160  351.819   9.6037  323.507   8.8701  187.533   2.5605  179.832   2.4662 7.701675 3.555071 
1 1 1   23    1    6 o  152.311   1.5682  231.916   4.7710  229.414   6.5679  234.711   6.9422  151.443   2.1684  153.180   2.2660 -1.736465 3.136403 
1 1 1   23    1    7 o  248.198   1.6086  616.222   7.9845  616.083   11.371  616.358   11.214  248.170   2.2909  248.226   2.2589 -0.5651855E-01 3.217284 
1 1 1   23    1    8 o  281.384   1.9035  791.105   10.670  780.918   14.416  803.444   15.866  279.388   2.5800  283.379   2.7994 -3.989990 3.806983 
1 1 1   23    1    9 o  269.536   1.5961  726.765   8.6042  723.149   12.177  730.370   12.160  268.866   2.2644  270.206   2.2501 -1.339752 3.192253 
1 1 1   23    1   10 f   99.608   1.4567   99.252   2.9003  103.803   4.1236   94.796   4.0800  101.868   2.0240   97.347   2.0956 4.521362 2.913440 
1 1 1   23    1   11 o  143.995   1.2840  207.368   3.6974  210.115   5.2687  204.702   5.1900  144.934   1.8176  143.055   1.8140 1.879211 2.567937 
1 1 1   23    1   12 o  113.356   1.3191  128.534   2.9906  128.695   4.2375  128.375   4.2212  113.426   1.8679  113.285   1.8631 0.1410217 2.638239 
1 1 1   23    1   13 o   51.680   2.2128   26.624   2.2695   25.901   3.0090   27.577   3.4563   50.873   2.9574   52.487   3.2925 -1.614861 4.425676 
1 1 1   23    1   14 o  134.620   1.2675  181.219   3.4117  178.810   4.7577  183.769   4.8951  133.699   1.7792  135.540   1.8058 -1.840591 2.535064 
1 1 1   23    1   15 o   93.594   1.7711   87.796   3.2990   86.142   4.8888   89.179   4.4703   92.780   2.6346   94.408   2.3675 -1.627754 3.542103 
1 1 1   23    1   16 o   32.677   2.8700   10.689   1.8710   11.752   2.6888   9.6900   2.6053   34.254   3.9248   31.100   4.1885 3.153709 5.739995 
1 1 1   23    1   17 o   37.935   2.2849   14.414   1.7326   13.893   2.4542   14.932   2.4463   37.250   3.2942   38.620   3.1671 -1.369141 4.569727 
1 1 1   23    1   18 o  205.542   1.2842  422.620   5.2785  424.566   7.5239  420.733   7.4072  206.008   1.8261  205.077   1.8060 0.9311829 2.568310 
1 1 1   23    1   19 o  110.011   1.1052  120.817   2.4285  125.677   3.5487  116.537   3.3305  112.087   1.5830  107.935   1.5428 4.151894 2.210481 
1 1 1   23    1   20 o   70.511   1.2833   49.672   1.8080   52.811   2.6074   46.766   2.5091   72.654   1.7944   68.368   1.8350 4.285759 2.566542 
1 1 1   23    1   21 o  163.529   1.1123  267.521   3.6377  267.843   5.1668  267.203   5.1225  163.626   1.5788  163.431   1.5672 0.1951141 2.224581 
1 1 1   23    1   22 o   75.990   1.2385   57.783   1.8820   58.474   2.6524   57.082   2.6709   76.448   1.7348   75.532   1.7680 0.9164352 2.476959 
1 1 1   23    1   23 o   94.969   1.0103   90.256   1.9178   89.271   2.7522   91.186   2.6739   94.464   1.4567   95.474   1.4003 -1.009468 2.020662 
1 1 1   23    1   24 o   92.138   1.1200   84.882   2.0620   86.202   2.9919   83.687   2.8458   92.819   1.6117   91.457   1.5558 1.362381 2.240096 
1 1 1   23    1   25 o   48.111   1.3789   23.076   1.3229   24.326   1.9639   22.039   1.7899   49.297   1.9919   46.924   1.9072 2.372978 2.757745 
1 1 1   23    1   26 o  183.111   1.1160  335.491   4.0865  337.204   5.8388  333.846   5.7215  183.569   1.5904  182.654   1.5662 0.9143982 2.232095 
1 1 1   23    1   27 o  158.681   1.0213  251.858   3.2402  255.301   4.6545  248.622   4.5133  159.732   1.4570  157.631   1.4316 2.101532 2.042618 
1 1 1   23    1   28 o   73.414   0.9405   54.022   1.3782   51.964   1.9885   55.925   1.9121   72.065   1.3796   74.764   1.2787 -2.699074 1.881100 
1 1 1   23    1   29 f   85.718   0.9495   73.614   1.6232   74.875   2.2246   72.179   2.3738   86.507   1.2858   84.930   1.3975 1.576447 1.899033 
1 1 1   23    1   30 o  106.726   0.8619  113.979   1.8394  112.917   2.6137  115.020   2.5891  106.233   1.2302  107.218   1.2074 -0.9856720 1.723702 
1 1 1   23    1   31 o  148.472   0.9437  220.506   2.8009  223.468   4.0353  217.753   3.8908  149.432   1.3502  147.512   1.3188 1.920853 1.887418 
1 1 1   23    1   32 o   61.587   0.9374   37.606   1.1422   40.281   1.7727   35.706   1.4936   63.440   1.3971   59.734   1.2502 3.706070 1.874828 
1 1 1   23    1   33 o  131.254   0.8695  172.342   2.2813  174.059   3.2868  170.746   3.1690  131.883   1.2461  130.624   1.2130 1.258621 1.739004 
1 1 1   23    1   34 o   81.176   0.9542   65.992   1.5454   66.466   2.1169   65.453   2.2614   81.490   1.2989   80.861   1.3983 0.6291046 1.908487 
1 1 1   23    1   35 o   48.542   1.2363   23.605   1.2001   23.634   1.7070   23.576   1.6877   48.571   1.7572   48.512   1.7395 0.5907822E-01 2.472545 
1 1 1   23    1   36 o   94.238   0.8760   89.002   1.6475   87.043   2.3936   90.766   2.2711   93.248   1.2835   95.228   1.1924 -1.980606 1.751922 
1 1 1   23    1   37 o   31.746   1.3578   10.086   0.8610   10.446   1.2566   9.7681   1.1821   32.277   1.9467   31.215   1.8935 1.062078 2.715651 
1 1 1   23    1   38 o   49.111   0.9046   24.205   0.8863   25.242   1.2292   23.082   1.2793   50.211   1.2240   48.011   1.3323 2.200787 1.809171 
1 1 1   23    1   39 o  129.707   0.8557  168.429   2.2186  167.569   3.0843  169.350   3.1936  129.367   1.1921  130.048   1.2279 -0.6807251 1.711345 
1 1 1   23    1   40 o   31.670   1.1714   10.128   0.7367   10.993   1.0147   9.1638   1.0714   33.116   1.5320   30.224   1.7725 2.892382 2.342766 
1 1 1   23    1   41 o   99.380   0.7806   98.892   1.5515   99.629   2.2082   98.173   2.1804   99.746   1.1069   99.015   1.1010 0.7305756 1.561271 
1 1 1   23    1   42 o   52.647   0.7349   27.765   0.7735   28.227   1.0835   27.285   1.1045   53.095   1.0203   52.199   1.0579 0.8959007 1.469795 
1 1 1   23    1   43 o   30.714   0.9973   9.4752   0.6112   10.218   0.8643   8.7320   0.8644   31.924   1.3537   29.504   1.4649 2.419506 1.994620 
1 1 1   23    1   44 o   67.252   0.6316   45.290   0.8495   44.723   1.2009   45.857   1.2018   66.830   0.8985   67.674   0.8879 -0.8435974 1.263227 
1 1 1   23    1   45 o   72.212   0.6487   52.222   0.9295   52.266   1.4054   52.189   1.2392   72.232   0.9728   72.192   0.8583 0.3911591E-01 1.297310 
1 1 1   23    1   46 o   32.033   0.9809   10.202   0.5880   10.597   1.0427   10.018   0.7120   32.460   1.6061   31.606   1.1264 0.8541279 1.961744 
1 1 1   23    1   47 o   38.560   0.5831   14.907   0.4487   15.058   0.6160   14.735   0.6548   38.772   0.7944   38.348   0.8538 0.4238358 1.166219 
1 1 1   23    1   48 f   46.266   0.4914   21.453   0.4537   21.710   0.6238   21.165   0.6612   46.562   0.6699   45.969   0.7191 0.5934753 0.9828042 
1 1 1   23    1   49 o   53.289   0.5431   28.747   0.5526   29.468   0.6906   27.465   0.9212   54.244   0.6366   52.334   0.8801 1.910290 1.086164 
1 1 1   23    1   50 o   88.654   0.7471   79.012   1.3180   78.908   1.9645   79.097   1.7774   88.578   1.1089   88.731   1.0016 -0.1525421 1.494249 
1 1 1   23    1   51 o   46.912   0.6403   22.063   0.5984   22.562   0.8911   21.653   0.8075   47.387   0.9402   46.438   0.8695 0.9490700 1.280646 
1 1 1   23    1   52 o   54.674   0.5620   30.015   0.6145   29.577   0.8638   30.463   0.8743   54.270   0.7958   55.077   0.7937 -0.8070183 1.123972 
1 1 1   23    1   53 o   37.662   0.5613   14.256   0.4228   14.169   0.5983   14.342   0.5975   37.547   0.7967   37.777   0.7909 -0.2298584 1.122615 
1 1 1   23    1   54 o   21.809   0.7249   4.8053   0.3151   4.7722   0.4639   4.8337   0.4294   21.730   1.0675   21.887   0.9809 -0.1575603 1.449708 
1 1 1   23    1   55 o   7.3708   1.6000   0.5800   0.2818   0.2158   0.4351   0.8431   0.3698   5.9579   2.3924   8.7837   2.1250 -2.825811 3.199906 
1 1 1   23    1   56 o   11.562   1.0502   1.3789   0.2425   1.3621   0.3511   1.3942   0.3353   11.484   1.5289   11.639   1.4402 -0.1555567 2.100347 
1 1 1   23    1   57 o   11.286   0.9875   1.3130   0.2225   1.3566   0.3262   1.2750   0.3044   11.454   1.4238   11.119   1.3688 0.3357458 1.974998 
1 1 1   23    1   58 o   13.440   0.7555   1.8468   0.2029   1.8618   0.2930   1.8330   0.2814   13.487   1.0862   13.392   1.0506 0.9462070E-01 1.511098 
1 1 1   23    1   59 f   4.1598   1.2351   0.0443   0.1769  -0.0483   0.2507   0.1362   0.2497   3.7833   1.6743   4.5363   1.8162 -0.7530046 2.470185 
1 1 1   23    1   60 o   9.4123   0.8388   0.9278   0.1575   0.9806   0.2206   0.8728   0.2251   9.7028   1.1368   9.1217   1.2336 0.5811338 1.677502 
1 1 1   23    1   61 o   7.2113   1.0658   0.5833   0.1487   0.5955   0.2135   0.5717   0.2072   7.2826   1.5158   7.1400   1.4987 0.1426263 2.131644 
1 1 1   23    1   62 o   12.238   0.5142   1.5405   0.1255   1.6460   0.1753   1.4296   0.1797   12.683   0.6910   11.792   0.7618 0.8919573 1.028469 
1 1 1   23    1   63 o   14.529   0.3619   2.1506   0.1047   2.3651   0.1473   1.9315   0.1488   15.276   0.4820   13.782   0.5399 1.494433 0.7237815 
1 1 1   23    1   64 f   2.9405   0.9447  -0.0629   0.1212  -0.0202   0.1798  -0.0985   0.1641   3.1550   1.4049   2.7261   1.2633 0.4288139 1.889357 
1 1 1   23    1   65 o   9.4977   0.5476   0.9496   0.1039   0.9315   0.1491   0.9666   0.1450   9.3984   0.7931   9.5970   0.7554 -0.1986198 1.095286 
1 1 1   23    1   66 o   4.1231   1.0106   0.2088   0.1016   0.2328   0.1511   0.1891   0.1371   4.2923   1.4654   3.9540   1.3922 0.3383482 2.021273 
1 1 1   23    1   67 o   2.6783   0.8613  -0.0280   0.0984  -0.0009   0.1588  -0.0449   0.1253   2.9084   1.3069   2.4481   1.1222 0.4602523 1.722592 
1 1 1   23    1   68 o   4.2219   0.9440   0.2305   0.0900   0.1794   0.1562   0.2558   0.1100   3.8598   1.4657   4.5840   1.1899 -0.7242281 1.887932 
1 1 1   23    1   69 o   3.1224   0.7988   0.1055   0.0667   0.0489   0.1083   0.1402   0.0847   2.7841   1.1634   3.4606   1.0948 -0.6764534 1.597586 
1 1 1   23    1   70 o   5.0820   0.6537   0.2945   0.0634   0.3201   0.0834   0.2595   0.0974   5.4626   0.7636   4.7014   1.0612 0.7611842 1.307355 
1 1 1   23    1   71 o   3.7030   0.7786   0.1617   0.0634   0.1202   0.0893   0.2038   0.0900   3.2582   1.1259   4.1478   1.0757 -0.8896272 1.557132 
1 1 1   23    1   72 o   2.2331   0.6997  -0.0116   0.0621   0.0154   0.0928  -0.0335   0.0835   2.4294   1.0480   2.0369   0.9275 0.3924797 1.399447 
1 1 1   23    1   73 o   2.3434   0.7045   0.0171   0.0580   0.0408   0.0844  -0.0040   0.0797   2.5262   1.0391   2.1605   0.9516 0.3657000 1.408978 
1 1 1   23    1   74 o   4.2198   0.5877   0.1985   0.0478   0.2046   0.0682   0.1926   0.0671   4.2879   0.8248   4.1518   0.8375 0.1361046 1.175462 
1 1 1   23    2    0 o   98.919   2.8382   98.384   7.9126   98.384   7.9126   98.384   7.9126   98.919   4.0138   98.919   4.0138 0.000000 0.000000 
1 1 1   23    2    1 o  189.731   1.7458  360.332   6.6164  355.615   9.5633  364.663   9.1636  188.537   2.5362  190.925   2.3998 -2.387833 3.491593 
1 1 1   23    2    2 o  243.316   2.0080  592.347   9.7715  591.640   13.813  593.055   13.825  243.171   2.8402  243.461   2.8393 -0.2905731 4.015969 
1 1 1   23    2    3 o  263.819   1.6904  696.281   8.9189  695.879   12.639  696.680   12.588  263.743   2.3961  263.896   2.3850 -0.1521606 3.380721 
1 1 1   23    2    4 o  215.835   2.0409  465.075   8.5757  470.657   13.852  461.605   10.920  216.869   3.1936  214.801   2.5419 2.067322 4.081722 
1 1 1   23    2    5 o   70.264   2.7653   50.239   3.6645   46.920   6.2293   51.995   4.5316   68.447   4.5505   72.082   3.1434 -3.634911 5.530609 
1 1 1   23    2    6 o  118.932   1.4347  141.473   3.4123  144.102   4.8557  138.908   4.7963  120.024   2.0228  117.841   2.0351 2.183006 2.869371 
1 1 1   23    2    7 o   68.675   1.9880   47.215   2.7291   48.704   3.8468   45.705   3.8724   69.767   2.7569   67.583   2.8649 2.183777 3.975945 
1 1 1   23    2    8 o  490.477   2.8723  2405.73   27.934  2384.30   37.073  2433.88   42.488  487.997   3.7985  492.958   4.3095 -4.961121 5.744612 
1 1 1   23    2    9 o  232.207   1.5841  539.236   7.3254  541.651   10.886  537.237   9.9030  232.678   2.3393  231.737   2.1367 0.9406738 3.168212 
1 1 1   23    2   10 o   45.389   2.8242   20.650   2.5493   20.807   3.4353   20.458   3.8033   45.584   3.7680   45.193   4.2078 0.3909302 5.648305 
1 1 1   23    2   11 o  167.300   1.5435  280.172   5.1265  281.277   6.8532  278.767   7.7247  167.679   2.0435  166.920   2.3139 0.7594299 3.087091 
1 1 1   23    2   12 o  210.060   1.3432  441.403   5.6429  439.517   7.9606  443.307   8.0002  209.609   1.8989  210.511   1.9002 -0.9016876 2.686370 
1 1 1   23    2   13 o  169.596   1.3990  288.273   4.6875  291.228   6.1832  284.279   7.1878  170.625   1.8119  168.566   2.1320 2.058929 2.797971 
1 1 1   23    2   14 o  111.577   1.3734  124.440   3.0627  121.848   4.2391  127.271   4.4298  110.363   1.9205  112.791   1.9637 -2.428154 2.746765 
1 1 1   23    2   15 o  131.680   1.1748  173.346   3.0892  175.311   4.5050  171.601   4.2442  132.383   1.7015  130.977   1.6202 1.406189 2.349503 
1 1 1   23    2   16 o  117.678   1.2682  138.524   2.9845  141.275   4.2416  135.825   4.2003  118.836   1.7846  116.521   1.8024 2.315369 2.536427 
1 1 1   23    2   17 o   54.122   1.5861   29.254   1.7127   32.252   2.4783   26.512   2.3697   56.773   2.1826   51.472   2.3019 5.300972 3.172144 
1 1 1   23    2   18 o   83.137   1.1826   69.116   1.9640   69.723   2.8544   68.571   2.7066   83.482   1.7096   82.791   1.6346 0.6911316 2.365284 
1 1 1   23    2   19 f  164.653   1.1678  270.723   3.8295  265.979   5.1645  276.518   5.7076  163.056   1.5837  166.250   1.7166 -3.193375 2.335506 
1 1 1   23    2   20 o  106.334   1.0858  113.131   2.2977  112.951   3.4227  113.278   3.1001  106.255   1.6106  106.413   1.4566 -0.1579819 2.171576 
1 1 1   23    2   21 o  134.985   1.0264  182.263   2.7705  183.059   3.9621  181.501   3.8755  135.273   1.4645  134.697   1.4386 0.5757751 2.052873 
1 1 1   23    2   22 o   75.650   1.0844   57.086   1.6381   60.392   2.4006   54.205   2.2408   77.694   1.5449   73.607   1.5222 4.086800 2.168816 
1 1 1   23    2   23 o   82.285   1.0188   67.585   1.6739   70.402   2.4528   65.130   2.2902   83.885   1.4620   80.684   1.4192 3.201080 2.037540 
1 1 1   23    2   24 o   33.587   1.8014   11.252   1.2043   12.905   1.7614   9.8010   1.6504   35.896   2.4535   31.279   2.6382 4.616859 3.602741 
1 1 1   23    2   25 o  106.845   0.9214  114.201   1.9679  114.529   2.8328  113.895   2.7357  106.992   1.3238  106.698   1.2820 0.2947540 1.842825 
1 1 1   23    2   26 o  104.694   0.9430  109.941   1.9661  106.328   2.8894  113.056   2.6831  103.086   1.4015  106.303   1.2620 -3.217293 1.885925 
1 1 1   23    2   27 o  130.898   0.9284  171.424   2.4302  172.074   3.4743  170.801   3.4005  131.141   1.3246  130.656   1.3013 0.4845734 1.856899 
1 1 1   23    2   28 o  114.805   0.8832  131.830   2.0262  132.848   2.9320  130.899   2.8033  115.228   1.2723  114.382   1.2254 0.8459549 1.766460 
1 1 1   23    2   29 o  117.914   0.9414  139.246   2.2073  138.028   3.2956  140.237   2.9726  117.441   1.4031  118.386   1.2554 -0.9449692 1.882760 
1 1 1   23    2   30 o  111.955   0.9996  125.366   2.2234  124.773   2.9742  126.117   3.3475  111.660   1.3318  112.250   1.4911 -0.5893784 1.999259 
1 1 1   23    2   31 o   33.833   1.3593   11.470   0.9140   11.420   1.3698   11.511   1.2272   33.763   2.0285   33.903   1.8099 -0.1406212 2.718535 
1 1 1   23    2   32 o  127.356   0.9116  162.251   2.3068  162.962   3.4698  161.689   3.0881  127.600   1.3597  127.112   1.2147 0.4879990 1.823241 
1 1 1   23    2   33 o  179.778   1.0381  323.510   3.7319  320.628   5.2195  326.525   5.3380  178.960   1.4583  180.596   1.4779 -1.635574 2.076216 
1 1 1   23    2   34 o  104.705   0.8248  109.737   1.7266  108.882   2.4671  110.558   2.4171  104.304   1.1827  105.106   1.1499 -0.8021927 1.649511 
1 1 1   23    2   35 o   29.704   1.4181   8.8401   0.8415   8.7378   1.1595   8.9540   1.2231   29.524   1.9637   29.883   2.0464 -0.3597908 2.836200 
1 1 1   23    2   36 o   56.563   0.9282   32.023   1.0499   31.287   1.4712   32.787   1.4988   55.901   1.3159   57.226   1.3096 -1.324482 1.856449 
1 1 1   23    2   37 o   54.587   0.9890   29.945   1.0580   29.321   1.6629   30.369   1.3714   54.099   1.5369   55.075   1.2451 -0.9760933 1.977952 
1 1 1   23    2   38 o   48.369   0.9410   23.453   0.9094   22.747   1.3018   24.127   1.2710   47.655   1.3659   49.083   1.2947 -1.428070 1.882013 
1 1 1   23    2   39 o   79.341   0.7821   63.021   1.2401   62.889   1.7194   63.164   1.7902   79.256   1.0847   79.426   1.1270 -0.1696243 1.564168 
1 1 1   23    2   40 o   10.784   2.5757   1.0283   0.7079   1.6537   0.9611   0.2870   1.0465   12.618   3.6193   8.9505   3.6659 3.667487 5.151494 
1 1 1   23    2   41 o   27.423   1.2210   7.4882   0.6622   6.0460   0.8972   9.2137   0.9813   24.539   1.8281   30.306   1.6190 -5.767099 2.441947 
1 1 1   23    2   42 o   20.551   1.5191   4.2504   0.6244   4.2102   0.8793   4.2912   0.8867   20.453   2.1497   20.649   2.1470 -0.1959553 3.038248 
1 1 1   23    2   43 o   44.748   0.7509   20.063   0.6716   19.997   0.9667   20.124   0.9337   44.675   1.0819   44.820   1.0416 -0.1448746 1.501807 
1 1 1   23    2   44 f   30.351   0.9460   9.2431   0.5735   9.8824   0.8169   8.6219   0.8052   31.389   1.3012   29.313   1.3735 2.075289 1.892013 
1 1 1   23    2   45 o   70.310   0.6526   49.627   0.9025   48.946   1.4050   50.106   1.1776   69.886   1.0052   70.733   0.8324 -0.8472824 1.305138 
1 1 1   23    2   46 o   35.109   0.7139   12.336   0.5007   12.827   0.7305   11.900   0.6877   35.767   1.0212   34.452   0.9980 1.315102 1.427882 
1 1 1   23    2   47 o   16.490   1.1869   2.7612   0.3883   3.1092   0.5431   2.3974   0.5553   17.571   1.5455   15.410   1.8017 2.161327 2.373733 
1 1 1   23    2   48 o   61.680   0.5593   38.303   0.6704   38.904   0.8565   37.353   1.0774   62.324   0.6871   61.037   0.8826 1.287113 1.118532 
1 1 1   23    2   49 f   48.745   0.4433   23.808   0.4318   23.970   0.5989   23.633   0.6231   48.919   0.6122   48.570   0.6414 0.3491554 0.8866788 
1 1 1   23    2   50 o   30.293   0.7356   9.1315   0.3561   9.3880   0.8020   9.0686   0.3974   30.505   1.3146   30.080   0.6605 0.4246502 1.471153 
1 1 1   23    2   51 o   7.2299   1.9383   0.3775   0.3905   0.5990   0.5834   0.1976   0.5257   8.0371   2.8671   6.4227   2.6090 1.614385 3.876512 
1 1 1   23    2   52 o   30.948   0.6526   9.6314   0.4028   9.7411   0.5933   9.5375   0.5487   31.104   0.9537   30.791   0.8910 0.3133774 1.305157 
1 1 1   23    2   53 o   31.607   0.5947   10.057   0.3753   9.9757   0.5457   10.129   0.5169   31.481   0.8668   31.734   0.8144 -0.2531815 1.189352 
1 1 1   23    2   54 o   8.9101   1.5670   0.8763   0.2834   0.6365   0.4087   1.0984   0.3934   7.7178   2.3977   10.102   2.0182 -2.384558 3.134071 
1 1 1   23    2   55 o   5.8519   1.5677   0.2698   0.2581   0.1335   0.3725   0.3956   0.3578   5.3258   2.1853   6.3780   2.2484 -1.052155 3.135421 
1 1 1   23    2   56 o   17.659   0.6903   3.1599   0.2431   3.2191   0.3593   3.1100   0.3301   17.802   1.0091   17.515   0.9422 0.2869835 1.380594 
1 1 1   23    2   57 o   16.416   0.6725   2.7431   0.2205   2.6830   0.3184   2.7984   0.3056   16.235   0.9806   16.597   0.9206 -0.3629208 1.345024 
1 1 1   23    2   58 o   8.9040   1.1039   0.8414   0.1897   1.0726   0.2814   0.6489   0.2568   10.139   1.3876   7.6687   1.7174 2.470612 2.207858 
1 1 1   23    2   59 o   16.697   0.5272   2.8342   0.1758   2.8264   0.2557   2.8411   0.2421   16.667   0.7671   16.726   0.7236 -0.5908203E-01 1.054487 
1 1 1   23    2   60 o   3.9226   1.1681   0.0430   0.1591  -0.0400   0.2233   0.1286   0.2268   3.5476   1.5737   4.2976   1.7266 -0.7499495 2.336190 
1 1 1   23    2   61 o   13.021   0.5888   1.7550   0.1526   1.6163   0.2199   1.8841   0.2121   12.499   0.8797   13.542   0.7829 -1.042957 1.177646 
1 1 1   23    2   62 o   7.6228   0.8915   0.6288   0.1356   0.6608   0.1997   0.6013   0.1849   7.7928   1.2811   7.4528   1.2402 0.3400021 1.783045 
1 1 1   23    2   63 o   2.8786   0.9307  -0.0809   0.1215  -0.1355   0.1745  -0.0295   0.1693   2.7127   1.2718   3.0445   1.3592 -0.3318567 1.861416 
1 1 1   23    2   64 o   6.1364   0.9865   0.4435   0.1155   0.4504   0.1889   0.4394   0.1460   6.0661   1.5510   6.2067   1.2194 -0.1405702 1.972948 
1 1 1   23    2   65 o   6.8881   0.7840   0.5684   0.0957   0.4387   0.1605   0.6400   0.1193   6.0004   1.3676   7.7757   0.7669 -1.775211 1.567953 
1 1 1   23    2   66 o   2.5079   0.8074  -0.0402   0.0895   0.0091   0.1320  -0.0821   0.1217   2.7514   1.2166   2.2643   1.0617 0.4870663 1.614722 
1 1 1   23    2   67 o   2.5138   0.7884  -0.0024   0.0776   0.0079   0.1222  -0.0094   0.1004   2.6641   1.1753   2.3635   1.0512 0.3005743 1.576857 
1 1 1   23    2   68 o   4.1595   0.8434   0.2112   0.0734   0.2061   0.1131   0.2149   0.0965   4.0836   1.2599   4.2353   1.1215 -0.1516747 1.686758 
1 1 1   23    2   69 f   3.3888   0.8092   0.1309   0.0653   0.1574   0.0965   0.1085   0.0886   3.6356   1.1702   3.1420   1.1179 0.4936125 1.618333 
1 1 1   23    2   70 o   4.1625   0.7651   0.2065   0.0646   0.2280   0.0894   0.1830   0.0935   4.4177   1.0297   3.9074   1.1318 0.5102921 1.530123 
1 1 1   23    2   71 o   2.6181   0.7958   0.0251   0.0751   0.0214   0.1043   0.0290   0.1083   2.5776   1.1115   2.6587   1.1391 -0.8108735E-01 1.591528 
1 1 1   23    2   72 o   6.1333   0.5218   0.4025   0.0631   0.4873   0.0909   0.3235   0.0877   6.7938   0.6686   5.4728   0.8012 1.321029 1.043579 
1 1 1   23    2   73 f   4.7359   0.6295   0.2579   0.0565   0.2902   0.0736   0.2116   0.0881   5.2277   0.7036   4.2441   1.0439 0.9835849 1.258932 
1 1 1   23    3    0 o   24.836   6.0114   8.0225   3.7856   8.0225   3.7856   8.0225   3.7856   24.836   8.5014   24.836   8.5014 0.000000 0.000000 
1 1 1   23    3    1 o  261.856   1.8872  685.917   9.8817  697.018   14.129  675.287   13.825  263.929   2.6767  259.783   2.6609 4.145813 3.774304 
1 1 1   23    3    2 o  306.379   1.9014  938.854   11.628  932.749   15.921  945.832   17.022  305.318   2.6072  307.440   2.7684 -2.122101 3.802844 
1 1 1   23    3    3 o  299.229   1.9730  896.289   11.795  889.357   17.039  902.666   16.344  298.113   2.8578  300.345   2.7208 -2.232422 3.945913 
1 1 1   23    3    4 o   61.313   2.2234   37.761   2.7166   34.983   3.9054   40.365   3.7814   59.117   3.3031   63.508   2.9771 -4.390965 4.446733 
1 1 1   23    3    5 o  190.261   1.4900  362.490   5.6300  359.147   8.4579  365.149   7.5443  189.468   2.2320  191.054   1.9744 -1.586197 2.979940 
1 1 1   23    3    6 o  348.947   1.9203  1218.10   13.397  1203.31   18.679  1233.77   19.226  346.768   2.6934  351.126   2.7378 -4.357880 3.840531 
1 1 1   23    3    7 o  147.348   1.6269  217.139   4.7667  216.420   6.4009  218.035   7.1421  147.079   2.1760  147.618   2.4191 -0.5394897 3.253797 
1 1 1   23    3    8 f  199.021   1.3689  396.153   5.4477  400.672   7.7937  391.836   7.6177  200.130   1.9472  197.912   1.9245 2.218033 2.737723 
1 1 1   23    3    9 o  156.859   1.5848  245.923   4.9485  248.691   7.3839  243.666   6.6674  157.656   2.3418  156.062   2.1361 1.593887 3.169694 
1 1 1   23    3   10 o  108.365   1.3551  117.318   2.9260  119.223   4.3458  115.738   3.9573  109.167   1.9904  107.563   1.8395 1.604317 2.710298 
1 1 1   23    3   11 o  353.787   1.9200  1252.55   13.584  1247.22   19.052  1258.06   19.373  353.024   2.6985  354.551   2.7320 -1.526978 3.839972 
1 1 1   23    3   12 o  249.715   1.5625  623.902   7.8025  623.202   10.933  624.628   11.139  249.573   2.1903  249.856   2.2291 -0.2828827 3.125094 
1 1 1   23    3   13 o   84.691   1.4128   71.594   2.3835   70.003   3.2139   73.540   3.5532   83.649   1.9211   85.734   2.0722 -2.084412 2.825691 
1 1 1   23    3   14 f  139.918   1.1535  195.682   3.2248  192.569   4.4479  199.132   4.6823  138.747   1.6029  141.089   1.6593 -2.342773 2.307096 
1 1 1   23    3   15 o  101.205   1.6597  102.284   3.2761  103.488   5.2649  101.523   4.1850  101.682   2.5889  100.729   2.0773 0.9531021 3.319318 
1 1 1   23    3   16 o  316.384   1.8094  1001.95   11.449  1005.35   16.241  998.581   16.143  316.918   2.5623  315.850   2.5555 1.067841 3.618856 
1 1 1   23    3   17 o  127.025   1.1845  161.009   2.9912  165.121   4.5076  157.773   3.9984  128.468   1.7544  125.583   1.5919 2.885490 2.368995 
1 1 1   23    3   18 o  220.899   1.3420  488.320   5.9248  489.994   8.2357  486.525   8.5300  221.294   1.8608  220.504   1.9342 0.7899170 2.683968 
1 1 1   23    3   19 o   69.393   1.1962   48.174   1.6600   48.704   2.3612   47.656   2.3343   69.770   1.6921   69.016   1.6911 0.7545090 2.392315 
1 1 1   23    3   20 o  225.904   1.3115  510.674   5.9254  509.130   8.3816  512.217   8.3778  225.563   1.8579  226.246   1.8515 -0.6832733 2.622959 
1 1 1   23    3   21 o   80.384   1.0772   64.531   1.7292   69.708   2.4997   59.779   2.3947   83.471   1.4973   77.297   1.5490 6.174385 2.154407 
1 1 1   23    3   22 o  166.741   1.0835  278.035   3.6119  283.146   5.1990  273.267   5.0217  168.220   1.5453  165.261   1.5193 2.959122 2.167079 
1 1 1   23    3   23 o  256.141   1.4208  656.789   7.2782  656.761   10.302  656.816   10.284  256.135   2.0111  256.147   2.0074 -0.1129150E-01 2.841505 
1 1 1   23    3   24 o   49.556   1.4188   24.416   1.3987   26.184   2.1137   23.039   1.8656   51.139   2.0666   47.973   1.9444 3.165310 2.837573 
1 1 1   23    3   25 o   28.632   1.8862   8.2349   1.0765   7.9410   1.5717   8.4946   1.4774   28.147   2.7920   29.117   2.5370 -0.9704933 3.772449 
1 1 1   23    3   26 o   48.785   1.1655   23.856   1.1340   23.294   1.6554   24.353   1.5567   48.241   1.7157   49.329   1.5779 -1.087532 2.330957 
1 1 1   23    3   27 o   94.524   0.9069   89.575   1.7033   87.794   2.5445   91.021   2.2928   93.668   1.3583   95.381   1.2019 -1.712845 1.813715 
1 1 1   23    3   28 o  198.019   1.1727  392.657   4.6399  395.517   6.4361  389.562   6.6952  198.775   1.6189  197.263   1.6970 1.511948 2.345395 
1 1 1   23    3   29 o   42.744   1.2092   18.279   1.0329   17.304   1.4409   19.311   1.4814   41.571   1.7331   43.918   1.6866 -2.346275 2.418315 
1 1 1   23    3   30 o   93.926   0.8679   88.327   1.6256   88.911   2.2196   87.652   2.3873   94.263   1.1774   93.588   1.2754 0.6746826 1.735772 
1 1 1   23    3   31 o  112.855   0.9119  127.327   2.0556  124.883   2.8262  130.073   2.9954  111.708   1.2650  114.002   1.3137 -2.294281 1.823754 
1 1 1   23    3   32 o   58.422   0.9127   34.154   1.0648   34.313   1.5508   34.011   1.4647   58.550   1.3243   58.295   1.2563 0.2552986 1.825388 
1 1 1   23    3   33 o   93.439   0.7827   87.299   1.4620   85.028   2.0297   89.749   2.1078   92.178   1.1010   94.701   1.1129 -2.523567 1.565449 
1 1 1   23    3   34 o   48.643   0.9258   23.681   0.9005   23.032   1.2630   24.351   1.2843   47.965   1.3165   49.320   1.3020 -1.354702 1.851609 
1 1 1   23    3   35 o   24.472   1.6137   6.0142   0.7887   6.0885   1.0916   5.9331   1.1409   24.632   2.2159   24.311   2.3464 0.3214264 3.227340 
1 1 1   23    3   36 o   37.261   1.0705   13.896   0.7973   13.281   1.1102   14.550   1.1457   36.410   1.5245   38.111   1.5031 -1.700817 2.140909 
1 1 1   23    3   37 o   56.979   0.9559   32.569   1.0786   32.147   1.6392   32.891   1.4324   56.647   1.4468   57.312   1.2496 -0.6650925 1.911783 
1 1 1   23    3   38 o   19.915   2.0764   4.0551   0.7954   4.9867   1.1559   3.2172   1.0962   22.257   2.5967   17.573   3.2408 4.684557 4.152781 
1 1 1   23    3   39 o   34.919   1.1532   12.315   0.7947   12.820   1.0549   11.652   1.2085   35.762   1.4749   34.076   1.7733 1.685623 2.306483 
1 1 1   23    3   40 o  106.049   0.7974  112.607   1.6906  111.664   2.3549  113.611   2.4286  105.592   1.1151  106.506   1.1401 -0.9131470 1.594788 
1 1 1   23    3   41 o   40.101   0.9395   16.124   0.7533   16.400   1.0585   15.841   1.0722   40.450   1.3084   39.751   1.3486 0.6984558 1.879009 
1 1 1   23    3   42 o   42.992   0.7918   18.517   0.6808   18.733   0.9712   18.308   0.9545   43.238   1.1231   42.745   1.1165 0.4937630 1.583663 
1 1 1   23    3   43 o   94.669   0.6748   89.699   1.2758   90.963   1.8596   88.576   1.7536   95.294   0.9757   94.043   0.9323 1.251434 1.349551 
1 1 1   23    3   44 o   22.508   1.1840   5.1403   0.5277   4.4070   0.7573   5.8327   0.7358   20.922   1.8097   24.093   1.5271 -3.170738 2.367917 
1 1 1   23    3   45 o   58.447   0.6024   34.226   0.7028   34.177   1.0260   34.269   0.9648   58.405   0.8784   58.489   0.8247 -0.8490753E-01 1.204856 
1 1 1   23    3   46 o   26.936   0.8315   7.2846   0.4479   7.3203   0.6351   7.2492   0.6319   27.002   1.1760   26.870   1.1759 0.1315994 1.663012 
1 1 1   23    3   47 o   29.144   0.7089   8.5302   0.4127   8.7869   0.5763   8.2599   0.5914   29.597   0.9736   28.691   1.0306 0.9065189 1.417751 
1 1 1   23    3   48 o   29.176   0.6267   8.6436   0.3603   9.3048   0.4820   7.8064   0.5423   30.465   0.7910   27.886   0.9724 2.578695 1.253486 
1 1 1   23    3   49 o   17.524   0.8169   3.0973   0.2816   3.1262   0.3675   3.0561   0.4383   17.634   1.0420   17.414   1.2585 0.2201729 1.633841 
1 1 1   23    3   50 o   36.702   0.7283   13.409   0.5254   14.317   0.8342   12.811   0.6765   37.704   1.1062   35.700   0.9475 2.004513 1.456504 
1 1 1   23    3   51 o   44.852   0.5522   20.170   0.4936   20.610   0.7324   19.804   0.6682   45.293   0.8085   44.412   0.7523 0.8809586 1.104374 
1 1 1   23    3   52 o   10.017   1.7109   1.1041   0.3381   0.9790   0.5125   1.2006   0.4499   9.4708   2.6192   10.563   2.2020 -1.091894 3.421865 
1 1 1   23    3   53 o   6.1811   1.6533   0.1693   0.3079   0.6208   0.4618  -0.1920   0.4131   7.7401   2.5618   4.6221   2.0907 3.117972 3.306678 
1 1 1   23    3   54 o   22.486   0.7068   5.1559   0.3117   4.9249   0.4852   5.3182   0.4067   22.025   1.1015   22.948   0.8861 -0.9234428 1.413677 
1 1 1   23    3   55 o   19.717   0.6824   3.9110   0.2681   4.3787   0.3988   3.5254   0.3621   20.786   0.9593   18.648   0.9708 2.138136 1.364819 
1 1 1   23    3   56 f   9.9791   1.1990   1.0575   0.2341   1.1324   0.3384   0.9888   0.3241   10.402   1.6267   9.5559   1.7620 0.8465662 2.398096 
1 1 1   23    3   57 o   7.2240   1.5010   0.5612   0.2322   0.7603   0.3601   0.4195   0.3038   8.1798   2.1664   6.2682   2.0781 1.911631 3.001956 
1 1 1   23    3   58 o   20.460   0.5249   4.2538   0.2129   4.2047   0.3222   4.2918   0.2836   20.334   0.7922   20.585   0.6890 -0.2514534 1.049860 
1 1 1   23    3   59 o   5.3233   1.3421   0.2894   0.1844   0.1856   0.2683   0.3824   0.2540   4.8042   1.8961   5.8425   1.8999 -1.038267 2.684177 
1 1 1   23    3   60 o   3.1670   1.0491  -0.1919   0.1666  -0.1447   0.2456  -0.2322   0.2267   3.3617   1.5530   2.9723   1.4109 0.3893611 2.098230 
1 1 1   23    3   61 o   3.7303   1.0714   0.0360   0.1380  -0.1411   0.1950   0.2137   0.1952   2.9171   1.3615   4.5434   1.6548 -1.626311 2.142890 
1 1 1   23    3   62 o   4.6157   1.0936   0.2389   0.1207   0.2943   0.1702   0.1828   0.1712   5.0192   1.5448   4.2123   1.5483 0.8068919 2.187125 
1 1 1   23    3   63 o   13.513   0.4013   1.8685   0.1083   1.8975   0.1495   1.8366   0.1570   13.634   0.5483   13.393   0.5860 0.2401953 0.8025237 
1 1 1   23    3   64 o   7.2345   0.6929   0.5700   0.0998   0.6158   0.1392   0.5218   0.1430   7.5676   0.9200   6.9015   1.0363 0.6661034 1.385753 
1 1 1   23    3   65 o   2.9466   0.8860   0.0440   0.0915   0.0184   0.1260   0.0725   0.1329   2.7691   1.2082   3.1241   1.2962 -0.3549259 1.771971 
1 1 1   23    3   66 o   2.5340   0.8245  -0.0504   0.0967  -0.0595   0.1365  -0.0412   0.1371   2.4951   1.1546   2.5730   1.1772 -0.7792592E-01 1.648905 
1 1 1   23    3   67 o   4.2646   0.8732   0.2212   0.0778   0.2448   0.1213   0.2047   0.1015   4.4220   1.2914   4.1071   1.1757 0.3149748 1.746396 
1 1 1   23    3   68 o   2.4693   0.7649  -0.0031   0.0723   0.0454   0.1110  -0.0388   0.0954   2.7820   1.1709   2.1566   0.9846 0.6253572 1.529854 
1 1 1   23    3   69 o   5.2352   0.5672   0.3116   0.0549   0.3681   0.0726   0.2361   0.0840   5.9301   0.6122   4.5403   0.9550 1.389802 1.134368 
1 1 1   23    3   70 f   2.5726   0.7627   0.0356   0.0662   0.0236   0.0978   0.0459   0.0901   2.5304   1.0834   2.6149   1.0739 -0.8444929E-01 1.525439 
1 1 1   23    3   71 o   2.6791   0.7858   0.0455   0.0667   0.0410   0.0829   0.0537   0.1121   2.5141   1.0313   2.8441   1.1859 -0.3299985 1.571588 
1 1 1   23    3   72 o   3.0262   0.7429   0.1004   0.0576   0.1332   0.0742   0.0508   0.0913   3.3915   1.0151   2.6608   1.0849 0.7306714 1.485757 
1 1 1   23    3   73 o   2.7058   0.7226   0.0618   0.0552   0.0228   0.0748   0.1086   0.0819   2.2891   0.9624   3.1225   1.0781 -0.8333793 1.445120 
1 1 1   23    4    0 o  249.765   1.5893  624.135   11.225  624.135   11.225  624.135   11.225  249.765   2.2476  249.765   2.2476 0.000000 0.000000 
1 1 1   23    4    1 o  118.508   1.5086  140.487   3.5753  141.647   5.1007  139.367   5.0130  118.988   2.1434  118.027   2.1237 0.9612122 3.017268 
1 1 1   23    4    2 f  275.577   1.6132  759.779   8.8907  755.910   12.490  763.754   12.659  274.867   2.2720  276.288   2.2908 -1.421234 3.226426 
1 1 1   23    4    3 o   55.432   2.2164   30.652   2.4521   32.364   3.6137   29.191   3.3382   56.861   3.1777   54.003   3.0908 2.857979 4.432883 
1 1 1   23    4    4 o  198.859   1.3580  395.550   5.4007  391.387   7.5833  399.834   7.6933  197.798   1.9169  199.921   1.9241 -2.122696 2.716016 
1 1 1   23    4    5 o   69.157   1.7305   47.998   2.3858   44.128   3.4038   51.736   3.3452   66.407   2.5629   71.907   2.3260 -5.500748 3.461007 
1 1 1   23    4    6 o  150.053   1.2556  225.168   3.7673  228.434   5.3945  222.058   5.2635  151.115   1.7849  148.992   1.7664 2.123352 2.511177 
1 1 1   23    4    7 o   96.821   1.4003   93.676   2.7094   96.338   3.9284   91.260   3.7418   98.131   2.0016   95.510   1.9589 2.620583 2.800652 
1 1 1   23    4    8 o  273.314   1.5801  746.511   8.6281  728.792   11.881  766.284   12.551  269.889   2.2011  276.739   2.2676 -6.850525 3.160175 
1 1 1   23    4    9 o  115.161   1.4728  132.463   3.3872  128.786   4.6428  136.648   4.9526  113.456   2.0461  116.866   2.1189 -3.409744 2.945546 
1 1 1   23    4   10 o   83.906   1.5477   70.463   2.5952   70.988   3.6058   69.900   3.7380   84.231   2.1404   83.581   2.2362 0.6500244 3.095448 
1 1 1   23    4   11 o  288.349   1.8335  832.200   10.566  832.880   14.671  831.468   15.230  288.476   2.5429  288.222   2.6420 0.2541504 3.666960 
1 1 1   23    4   12 o  192.745   1.7272  370.710   6.6299  383.265   9.9091  360.534   8.9208  195.686   2.5319  189.805   2.3500 5.880112 3.454412 
1 1 1   23    4   13 o  337.333   1.8338  1138.91   12.370  1131.18   17.317  1146.96   17.677  336.167   2.5756  338.499   2.6110 -2.331604 3.667581 
1 1 1   23    4   14 o  134.673   1.2306  181.649   3.3008  179.230   4.8784  183.691   4.4828  133.843   1.8224  135.504   1.6541 -1.661636 2.461161 
1 1 1   23    4   15 o   39.417   2.0664   15.617   1.6223   14.704   2.3587   16.436   2.2348   38.317   3.0779   40.517   2.7579 -2.199890 4.132750 
1 1 1   23    4   16 o  148.240   1.1245  219.472   3.3180  216.159   4.4631  223.565   4.9610  146.995   1.5181  149.486   1.6594 -2.491119 2.249031 
1 1 1   23    4   17 o  268.814   1.5480  722.547   8.2962  714.784   11.266  731.745   12.262  267.247   2.1078  270.382   2.2676 -3.134979 3.095940 
1 1 1   23    4   18 o   95.884   1.0370   92.000   1.9880   93.468   2.7946   90.495   2.8286   96.659   1.4456   95.108   1.4871 1.550613 2.073922 
1 1 1   23    4   19 f   15.969   3.5807   2.5212   1.2813   2.5208   1.8081   2.5217   1.8160   15.963   5.0580   15.974   5.0699 -0.1144218E-01 7.161500 
1 1 1   23    4   20 f  165.906   1.1153  275.127   3.6873  272.137   4.9940  278.711   5.4674  164.920   1.5141  166.892   1.6380 -1.972321 2.230577 
1 1 1   23    4   21 o   92.568   1.0725   85.599   1.9686   84.689   2.6117   86.797   2.9958   92.002   1.4193   93.133   1.6084 -1.130730 2.145081 
1 1 1   23    4   22 o  122.453   1.2052  149.918   2.9471  147.469   4.0438  152.693   4.3039  121.390   1.6656  123.516   1.7423 -2.126938 2.410359 
1 1 1   23    4   23 o  122.454   0.9835  150.140   2.4006  151.357   3.2718  148.721   3.5333  122.995   1.3301  121.913   1.4491 1.081635 1.966962 
1 1 1   23    4   24 o  200.690   1.1809  403.142   4.7396  406.353   6.6846  399.895   6.7211  201.495   1.6588  199.885   1.6812 1.609985 2.361783 
1 1 1   23    4   25 o   78.404   0.9538   61.478   1.4945   60.736   2.0689   62.287   2.1611   77.910   1.3278   78.897   1.3695 -0.9873047 1.907514 
1 1 1   23    4   26 o   23.486   2.1455   5.5433   1.0047   6.0662   1.4253   5.0270   1.4164   24.592   2.8980   22.380   3.1645 2.211905 4.290984 
1 1 1   23    4   27 o   56.394   1.0211   31.831   1.1516   32.125   1.6274   31.535   1.6298   56.656   1.4362   56.132   1.4517 0.5236778 2.042120 
1 1 1   23    4   28 o   82.349   0.9803   67.900   1.6082   68.212   2.1820   67.529   2.3794   82.559   1.3215   82.139   1.4484 0.4206772 1.960658 
1 1 1   23    4   29 o   23.173   1.9135   5.3909   0.8863   5.5469   1.2452   5.2307   1.2618   23.514   2.6478   22.831   2.7633 0.6832962 3.827092 
1 1 1   23    4   30 o   60.670   0.9232   36.866   1.1180   36.402   1.6277   37.280   1.5382   60.307   1.3495   61.034   1.2601 -0.7266922 1.846365 
1 1 1   23    4   31 o   27.096   1.6303   7.4355   0.8747   8.3292   1.2097   6.4564   1.2662   28.826   2.0983   25.366   2.4958 3.459459 3.260654 
1 1 1   23    4   32 o   45.199   0.9714   20.410   0.8772   19.313   1.2101   21.625   1.2734   43.922   1.3775   46.476   1.3699 -2.554005 1.942756 
1 1 1   23    4   33 o   12.488   2.6974   1.5688   0.7522   1.9749   1.0422   1.1273   1.0868   13.759   3.7045   11.216   3.9218 2.542956 5.394773 
1 1 1   23    4   34 o   30.809   1.2607   9.5307   0.7742   10.477   1.0983   8.5966   1.0914   32.335   1.6984   29.284   1.8635 3.050642 2.521318 
1 1 1   23    4   35 o   83.421   0.7487   69.662   1.2483   69.920   1.7355   69.384   1.7968   83.583   1.0382   83.259   1.0790 0.3238831 1.497392 
1 1 1   23    4   36 o   50.684   0.8500   25.703   0.8613   25.065   1.1978   26.386   1.2393   50.034   1.1970   51.334   1.2071 -1.300301 1.699982 
1 1 1   23    4   37 o   34.699   1.0982   12.065   0.7618   12.621   1.0879   11.530   1.0670   35.485   1.5329   33.914   1.5732 1.570755 2.196498 
1 1 1   23    4   38 o   30.877   1.3062   9.5549   0.8014   9.6984   1.2084   9.4422   1.0706   31.078   1.9442   30.677   1.7450 0.4008961 2.612478 
1 1 1   23    4   39 o   33.604   1.1418   11.271   0.7653   12.125   1.1341   10.557   1.0370   34.766   1.6310   32.441   1.5983 2.324738 2.283593 
1 1 1   23    4   40 o   36.372   1.0204   13.185   0.7344   12.731   0.9637   13.813   1.1343   35.636   1.3522   37.107   1.5284 -1.471012 2.040705 
1 1 1   23    4   41 o   47.582   0.8322   22.703   0.7883   22.832   1.0663   22.548   1.1707   47.736   1.1169   47.428   1.2341 0.3080673 1.664478 
1 1 1   23    4   42 o   16.936   1.7195   2.9012   0.5813   3.1018   0.8223   2.7007   0.8220   17.528   2.3456   16.344   2.5148 1.184202 3.438904 
1 1 1   23    4   43 o   32.971   0.8547   10.901   0.5636   11.033   0.8056   10.774   0.7886   33.166   1.2146   32.776   1.2030 0.3900642 1.709490 
1 1 1   23    4   44 o   29.172   1.0195   8.5309   0.5726   8.6362   0.9506   8.4709   0.7174   29.293   1.6227   29.051   1.2348 0.2423992 2.039040 
1 1 1   23    4   45 o   8.6106   2.1044   0.6728   0.4454   0.4768   0.6132   0.8919   0.6481   7.8002   2.9183   9.4211   3.0327 -1.620921 4.208818 
1 1 1   23    4   46 o   38.444   0.6194   14.814   0.4759   14.777   0.6609   14.853   0.6858   38.396   0.8607   38.492   0.8909 -0.9557343E-01 1.238719 
1 1 1   23    4   47 o   8.7353   2.0273   0.7261   0.3967   0.6145   0.4952   0.9260   0.6626   7.9367   2.6530   9.5339   3.0661 -1.597241 4.054525 
1 1 1   23    4   48 o   31.642   0.5615   10.007   0.3531   9.7472   0.4708   10.342   0.5338   31.178   0.7551   32.106   0.8313 -0.9280205 1.123040 
1 1 1   23    4   49 o   64.644   0.4534   41.885   0.5862   41.511   0.8276   42.260   0.8303   64.355   0.6430   64.934   0.6394 -0.5789413 0.9067739 
1 1 1   23    4   50 o   13.171   0.8166   1.7280   0.2128   1.6066   0.2777   1.9008   0.3313   12.623   1.0998   13.719   1.2074 -1.095535 1.633258 
1 1 1   23    4   51 o   14.909   1.1790   2.2776   0.3507   2.1839   0.5073   2.3634   0.4852   14.601   1.7373   15.218   1.5943 -0.6167555 2.358002 
1 1 1   23    4   52 o   6.8580   1.7950   0.3963   0.3324   0.5560   0.4702   0.2368   0.4699   7.4831   2.5831   6.2328   2.4932 1.250323 3.590024 
1 1 1   23    4   53 o   13.515   1.3153   1.8304   0.3469   2.2378   0.5724   1.5939   0.4361   14.631   1.9563   12.400   1.7586 2.231045 2.630571 
1 1 1   23    4   54 o   22.371   0.6800   5.0576   0.3026   5.1827   0.4547   4.9582   0.4054   22.606   1.0058   22.137   0.9156 0.4683971 1.360092 
1 1 1   23    4   55 o   17.774   0.7751   3.2320   0.2732   3.1375   0.4103   3.3073   0.3662   17.515   1.1714   18.032   1.0153 -0.5175686 1.550157 
1 1 1   23    4   56 o   5.6531   1.5087   0.2673   0.2398   0.1225   0.3470   0.3996   0.3317   5.0724   2.0988   6.2337   2.1678 -1.161360 3.017305 
1 1 1   23    4   57 o   4.6924   1.3283   0.1242   0.1948   0.2551   0.2776  -0.0028   0.2734   5.2689   1.9651   4.1158   1.7876 1.153095 2.656538 
1 1 1   23    4   58 o   17.642   0.5322   3.1680   0.1877   3.2876   0.2665   3.0502   0.2644   17.977   0.7412   17.307   0.7639 0.6703739 1.064370 
1 1 1   23    4   59 o   5.0402   1.2428   0.2529   0.1637   0.0994   0.2352   0.3973   0.2281   4.1943   1.7311   5.8861   1.7836 -1.691823 2.485546 
1 1 1   23    4   60 o   5.0329   1.2130   0.2819   0.1469   0.3071   0.2061   0.2559   0.2094   5.1989   1.7114   4.8669   1.7195 0.3319731 2.426033 
1 1 1   23    4   61 o   4.2747   1.1287   0.1728   0.1330   0.0941   0.1850   0.2572   0.1915   3.7680   1.5420   4.7814   1.6486 -1.013404 2.257374 
1 1 1   23    4   62 o   5.0672   1.0928   0.3040   0.1207   0.2881   0.1667   0.3215   0.1750   4.9417   1.5304   5.1928   1.5603 -0.2511239 2.185538 
1 1 1   23    4   63 o   5.0279   1.0134   0.3031   0.1071   0.2670   0.1475   0.3435   0.1560   4.7184   1.4351   5.3375   1.4312 -0.6190510 2.026803 
1 1 1   23    4   64 o   5.5023   0.8923   0.3532   0.1026   0.5408   0.1531   0.2003   0.1382   6.9269   1.1051   4.0776   1.4012 2.849212 1.784504 
1 1 1   23    4   65 o   7.8998   0.5243   0.6669   0.0825   0.6678   0.1123   0.6659   0.1217   7.9277   0.7084   7.8719   0.7731 0.5581617E-01 1.048557 
1 1 1   23    4   66 o   7.3190   0.5715   0.5839   0.0823   0.5465   0.1252   0.6124   0.1093   7.0543   0.8873   7.5837   0.7205 -0.5293508 1.143013 
1 1 1   23    4   67 o   3.2470   0.8533   0.1119   0.0739   0.0927   0.0995   0.1356   0.1105   3.0467   1.1661   3.4474   1.2459 -0.4007030 1.706504 
1 1 1   23    4   68 o   2.9784   0.8040   0.0858   0.0679   0.1132   0.0937   0.0555   0.0985   3.2031   1.1482   2.7537   1.1257 0.4493754 1.607940 
1 1 1   23    4   69 o   3.0474   0.7461   0.0600   0.0671   0.2018   0.0996  -0.0580   0.0909   4.0843   1.1631   2.0104   0.9348 2.073959 1.492180 
1 1 1   23    4   70 o   3.0364   0.7444   0.0995   0.0581   0.0505   0.0874   0.1384   0.0777   2.6254   1.0647   3.4473   1.0406 -0.8219283 1.488799 
1 1 1   23    4   71 o   3.5458   0.7299   0.1512   0.0591   0.2028   0.0772   0.0783   0.0918   4.2085   0.9408   2.8831   1.1161 1.325335 1.459722 
1 1 1   23    4   72 o   2.8061   0.7233   0.0761   0.0553   0.1169   0.0764   0.0311   0.0801   3.2020   1.0419   2.4102   1.0036 0.7918169 1.446641 
1 1 1   23    5    0 o  242.513   1.3912  588.375   9.5411  588.375   9.5411  588.375   9.5411  242.513   1.9674  242.513   1.9674 0.000000 0.000000 
1 1 1   23    5    1 o   92.291   1.5190   85.421   2.7972   90.436   3.9101   80.163   4.0034   95.074   2.0563   89.508   2.2363 5.566673 3.038021 
1 1 1   23    5    2 o  195.070   1.3278  380.751   5.1774  382.928   7.2147  378.440   7.4343  195.646   1.8438  194.493   1.9112 1.152802 2.655606 
1 1 1   23    5    3 o  250.886   1.6836  628.730   8.3700  638.121   12.774  621.664   11.080  252.514   2.5294  249.259   2.2226 3.255722 3.367105 
1 1 1   23    5    4 o  413.473   2.2044  1711.41   18.228  1726.64   25.982  1696.66   25.579  415.281   3.1283  411.664   3.1068 3.617432 4.408887 
1 1 1   23    5    5 o  100.446   1.2652  101.089   2.5353  103.396   3.4874   98.504   3.6923  101.665   1.7152   99.228   1.8605 2.437332 2.530484 
1 1 1   23    5    6 o  128.870   1.2523  166.064   3.2177  165.171   4.3765  167.115   4.7471  128.495   1.7030  129.245   1.8365 -0.7497406 2.504563 
1 1 1   23    5    7 o   69.523   1.5047   48.343   2.0902   45.392   2.9233   51.430   2.9897   67.352   2.1702   71.694   2.0850 -4.341850 3.009479 
1 1 1   23    5    8 o  186.933   1.3316  349.122   4.9418  353.584   7.4765  345.660   6.5854  187.987   1.9886  185.879   1.7714 2.107819 2.663142 
1 1 1   23    5    9 o  243.500   1.3729  593.219   6.6854  591.049   9.3979  595.442   9.5125  243.049   1.9333  243.950   1.9497 -0.9004822 2.745720 
1 1 1   23    5   10 o  110.711   1.1295  122.580   2.4936  123.076   3.6731  122.156   3.3961  110.917   1.6558  110.505   1.5366 0.4123001 2.258952 
1 1 1   23    5   11 o   68.475   1.2844   46.914   1.7587   47.076   2.4694   46.749   2.5054   68.594   1.8000   68.355   1.8326 0.2392502 2.568789 
1 1 1   23    5   12 o   65.238   1.3099   42.576   1.7077   44.989   2.4363   40.245   2.3943   67.056   1.8166   63.421   1.8877 3.635494 2.619767 
1 1 1   23    5   13 o  237.137   1.3855  563.003   6.5560  558.116   9.5793  567.309   8.9918  236.163   2.0281  238.111   1.8882 -1.948105 2.770996 
1 1 1   23    5   14 o  151.070   1.0754  228.440   3.2460  231.361   4.5064  225.290   4.6795  152.076   1.4816  150.064   1.5592 2.011581 2.150879 
1 1 1   23    5   15 o   85.990   1.1028   74.001   1.8957   76.647   2.6807   71.353   2.6812   87.529   1.5313   84.450   1.5874 3.078560 2.205660 
1 1 1   23    5   16 o  157.266   1.0954  247.368   3.4439  244.986   4.7885  249.921   4.9568  156.483   1.5300  158.049   1.5681 -1.566147 2.190898 
1 1 1   23    5   17 o   74.234   1.1719   54.936   1.7318   53.137   2.3239   57.183   2.5972   72.874   1.5945   75.594   1.7179 -2.720268 2.343781 
1 1 1   23    5   18 o   59.706   1.2724   35.548   1.5162   33.773   2.0634   37.632   2.2353   58.092   1.7760   61.320   1.8226 -3.228058 2.544818 
1 1 1   23    5   19 o  112.927   1.0313  127.618   2.3273  127.064   3.3545  128.132   3.2317  112.690   1.4884  113.165   1.4279 -0.4753189 2.062526 
1 1 1   23    5   20 o  161.384   1.0680  260.583   3.4453  259.708   4.7909  261.519   4.9582  161.105   1.4869  161.662   1.5335 -0.5575562 2.135983 
1 1 1   23    5   21 o   18.381   3.2003   3.5307   1.1683   3.4690   1.5999   3.6011   1.7100   18.209   4.4293   18.553   4.6204 -0.3435898 6.400538 
1 1 1   23    5   22 o   96.656   0.9458   93.238   1.8237   90.358   2.4775   96.645   2.6943   95.032   1.3035   98.279   1.3707 -3.247269 1.891587 
1 1 1   23    5   23 o   89.930   0.9726   80.950   1.7487   79.751   2.4949   82.107   2.4517   89.275   1.3973   90.586   1.3533 -1.311020 1.945229 
1 1 1   23    5   24 o  125.801   0.9541  158.354   2.4000  158.792   3.4294  157.934   3.3600  125.971   1.3612  125.631   1.3372 0.3395844 1.908150 
1 1 1   23    5   25 o  103.114   0.9156  106.283   1.8631  105.712   2.4408  107.079   2.8841  102.788   1.1873  103.440   1.3941 -0.6517029 1.831150 
1 1 1   23    5   26 o  108.321   0.9638  117.438   2.0875  114.540   2.9489  120.348   2.9555  106.980   1.3783  109.661   1.3475 -2.680923 1.927553 
1 1 1   23    5   27 o   93.369   0.8614   87.285   1.6065   88.272   2.2226   86.207   2.3247   93.924   1.1832   92.815   1.2523 1.108498 1.722868 
1 1 1   23    5   28 o   64.848   0.9302   42.074   1.2061   40.619   1.6904   43.582   1.7215   63.707   1.3267   65.990   1.3043 -2.283733 1.860499 
1 1 1   23    5   29 o   98.411   0.8186   96.661   1.6057   94.045   2.1700   99.827   2.3870   96.945   1.1192   99.876   1.1950 -2.931068 1.637234 
1 1 1   23    5   30 o   50.154   1.0175   25.201   1.0196   25.609   1.4179   24.763   1.4674   50.577   1.4017   49.732   1.4753 0.8454361 2.034996 
1 1 1   23    5   31 o  107.832   0.8608  116.059   1.8517  120.666   2.7387  112.179   2.5131  109.796   1.2472  105.869   1.1869 3.926918 1.721678 
1 1 1   23    5   32 o   96.266   0.8102   92.672   1.5581   94.387   2.2653   91.132   2.1465   97.109   1.1664   95.423   1.1247 1.685867 1.620321 
1 1 1   23    5   33 o   74.905   0.8216   55.986   1.2282   53.557   1.6725   58.829   1.8096   73.148   1.1433   76.661   1.1802 -3.513802 1.643162 
1 1 1   23    5   34 o   69.444   0.8299   48.241   1.1512   47.552   1.5844   49.012   1.6755   68.921   1.1494   69.968   1.1973 -1.046921 1.659777 
1 1 1   23    5   35 o  118.016   0.8367  139.452   1.9744  139.477   2.7629  139.427   2.8225  118.028   1.1704  118.004   1.1959 0.2451324E-01 1.673361 
1 1 1   23    5   36 o   24.434   1.5230   6.0225   0.7400   6.7424   1.0444   5.2966   1.0486   25.913   2.0151   22.954   2.2842 2.959206 3.046000 
1 1 1   23    5   37 o   45.366   0.8623   20.624   0.7820   19.945   1.1090   21.295   1.1029   44.622   1.2427   46.110   1.1960 -1.487576 1.724696 
1 1 1   23    5   38 o  108.851   0.7492  118.638   1.6303  118.912   2.3422  118.382   2.2706  108.971   1.0747  108.732   1.0441 0.2390594 1.498399 
1 1 1   23    5   39 o   43.134   0.8815   18.754   0.7501   17.936   1.1461   19.367   0.9922   42.298   1.3548   43.969   1.1282 -1.671253 1.763085 
1 1 1   23    5   40 o   54.615   0.7574   29.843   0.8230   30.261   1.2316   29.506   1.1064   54.955   1.1206   54.274   1.0192 0.6811790 1.514768 
1 1 1   23    5   41 o   28.824   1.1460   8.3315   0.6573   8.4942   0.9842   8.2004   0.8832   29.072   1.6927   28.577   1.5453 0.4953747 2.292008 
1 1 1   23    5   42 o   23.481   1.2300   5.5500   0.5773   5.6545   0.8068   5.4404   0.8262   23.710   1.7015   23.251   1.7768 0.4593430 2.460067 
1 1 1   23    5   43 f   44.272   0.7027   19.655   0.6219   19.151   0.8840   20.149   0.8751   43.707   1.0113   44.836   0.9758 -1.128620 1.405328 
1 1 1   23    5   44 o   21.920   1.1206   4.8408   0.4900   4.3926   0.6861   5.3074   0.7000   20.879   1.6430   22.962   1.5242 -2.083565 2.241145 
1 1 1   23    5   45 f   7.8118   2.0549   0.4777   0.4326   0.3394   0.6042   0.6230   0.6195   7.2960   2.8550   8.3275   2.9562 -1.031435 4.109741 
1 1 1   23    5   46 o   40.043   0.5957   16.081   0.4766   16.139   0.6595   16.017   0.6895   40.122   0.8219   39.965   0.8626 0.1573601 1.191487 
1 1 1   23    5   47 o   18.635   0.9865   3.5575   0.3618   4.1218   0.4998   2.9365   0.5243   20.230   1.2352   17.041   1.5383 3.188408 1.972903 
1 1 1   23    5   48 o   19.411   0.8763   3.8186   0.3379   4.0063   0.4597   3.5978   0.4986   19.944   1.1524   18.879   1.3204 1.065332 1.752562 
1 1 1   23    5   49 o   39.964   0.4266   15.874   0.3356   15.279   0.4341   16.758   0.5291   39.048   0.5559   40.879   0.6472 -1.830814 0.8531493 
1 1 1   23    5   50 o   7.3940   1.4972   0.5779   0.2446   0.7947   0.3367   0.3357   0.3559   8.6167   1.9922   6.1713   2.2356 2.445421 2.994434 
1 1 1   23    5   51 o   15.353   0.9716   2.2009   0.2611   2.8188   0.5414   2.0137   0.2980   16.588   1.6318   14.119   1.0553 2.469690 1.943280 
1 1 1   23    5   52 o   18.071   0.8946   3.2822   0.3198   3.6060   0.4983   3.0556   0.4169   18.804   1.3251   17.339   1.2023 1.464703 1.789271 
1 1 1   23    5   53 o   5.5503   1.5713   0.1808   0.2671   0.2790   0.3846   0.0893   0.3713   5.9450   2.2878   5.1556   2.1544 0.7893519 3.142556 
1 1 1   23    5   54 o   15.902   0.7870   2.5797   0.2500   2.5470   0.3611   2.6099   0.3465   15.797   1.1428   16.007   1.0824 -0.2106495 1.574088 
1 1 1   23    5   55 o   14.279   0.8186   2.0892   0.2336   1.9707   0.3260   2.2142   0.3348   13.857   1.1763   14.701   1.1387 -0.8431206 1.637187 
1 1 1   23    5   56 o   23.169   0.4744   5.4209   0.2197   5.5110   0.3154   5.3359   0.3064   23.354   0.6751   22.983   0.6665 0.3710136 0.9487102 
1 1 1   23    5   57 o   5.0200   1.3138   0.2191   0.1831   0.0761   0.2601   0.3597   0.2578   4.2978   1.7999   5.7423   1.9142 -1.444504 2.627563 
1 1 1   23    5   58 o   9.1599   0.9023   0.8925   0.1638   1.0189   0.2310   0.7646   0.2323   9.8553   1.1719   8.4645   1.3722 1.390841 1.804517 
1 1 1   23    5   59 o   5.2419   1.2177   0.3053   0.1520   0.2057   0.2167   0.4017   0.2133   4.6076   1.7328   5.8761   1.7113 -1.268525 2.435361 
1 1 1   23    5   60 o   4.8768   1.1670   0.2631   0.1384   0.3442   0.1972   0.1844   0.1942   5.4130   1.6623   4.3406   1.6384 1.072378 2.333983 
1 1 1   23    5   61 o   4.4715   1.1243   0.2200   0.1268   0.2059   0.1796   0.2341   0.1790   4.3776   1.5878   4.5653   1.5922 -0.1877260 2.248647 
1 1 1   23    5   62 o   3.8794   1.0399   0.1391   0.1149   0.0603   0.1601   0.2228   0.1651   3.3569   1.4093   4.4019   1.5296 -1.045054 2.079833 
1 1 1   23    5   63 o   7.1699   0.6968   0.5632   0.0996   0.5981   0.1387   0.5261   0.1430   7.4309   0.9333   6.9089   1.0348 0.5220022 1.393552 
1 1 1   23    5   64 o   6.5541   0.7242   0.4837   0.0948   0.5068   0.1382   0.4631   0.1303   6.6962   1.0319   6.4119   1.0164 0.2842231 1.448423 
1 1 1   23    5   65 o   2.6950   0.8368   0.0039   0.0878  -0.0397   0.1193   0.0555   0.1297   2.4118   1.1012   2.9781   1.2603 -0.5662205 1.673609 
1 1 1   23    5   66 o   7.4949   0.4869   0.6047   0.0708   0.6454   0.0921   0.5456   0.1109   7.8674   0.5851   7.1223   0.7785 0.7451611 0.9738532 
1 1 1   23    5   67 o   3.0501   0.8470   0.0873   0.0771   0.1180   0.0970   0.0345   0.1271   3.2575   1.1685   2.8426   1.2265 0.4148965 1.694025 
1 1 1   23    5   68 o   5.3265   0.5689   0.3129   0.0570   0.3242   0.0728   0.2951   0.0914   5.5464   0.6567   5.1066   0.9291 0.4397354 1.137758 
1 1 1   23    5   69 o   3.7510   0.6950   0.1575   0.0535   0.1123   0.0705   0.2186   0.0820   3.1432   0.9989   4.3589   0.9665 -1.215780 1.389951 
1 1 1   23    5   70 o   5.7364   0.4342   0.3453   0.0490   0.3400   0.0759   0.3490   0.0642   5.6749   0.6688   5.7980   0.5539 -0.1231222 0.8684267 
1 1 1   23    5   71 o   3.8117   0.6353   0.1640   0.0475   0.1800   0.0714   0.1514   0.0636   3.9720   0.9165   3.6514   0.8802 0.3206930 1.270685 
1 1 1   23    5   72 f   2.2146   0.6566   0.0212   0.0490   0.0252   0.0685   0.0170   0.0703   2.2376   0.9295   2.1916   0.9276 0.4604483E-01 1.313150 
1 1 1   23    6    0 o   93.854   1.7899   88.320   4.7440   88.320   4.7440   88.320   4.7440   93.854   2.5314   93.854   2.5314 0.000000 0.000000 
1 1 1   23    6    1 o  280.688   1.5257  788.352   8.5647  783.405   12.046  793.409   12.180  279.798   2.1526  281.578   2.1628 -1.780029 3.051443 
1 1 1   23    6    2 o   86.775   1.3051   74.964   2.2412   77.835   3.4555   72.880   2.9446   88.199   1.9589   85.351   1.7250 2.848152 2.610143 
1 1 1   23    6    3 o  162.357   1.1255  263.699   3.6546  263.764   5.1561  263.632   5.1808  162.378   1.5877  162.337   1.5957 0.4090881E-01 2.251015 
1 1 1   23    6    4 o  272.955   1.5917  745.688   8.6807  747.262   12.016  743.970   12.554  273.261   2.1987  272.649   2.3023 0.6122131 3.183480 
1 1 1   23    6    5 o  177.559   1.3344  315.447   4.7264  315.461   6.4562  315.431   6.9380  177.567   1.8180  177.551   1.9538 0.1554871E-01 2.668758 
1 1 1   23    6    6 o   87.135   1.2567   75.946   2.1872   75.661   3.0136   76.264   3.1794   86.963   1.7327   87.307   1.8208 -0.3439178 2.513492 
1 1 1   23    6    7 o  206.694   1.2962  427.470   5.3580  429.631   7.5546  425.283   7.6004  207.220   1.8228  206.168   1.8433 1.052643 2.592365 
1 1 1   23    6    8 o  169.101   1.4873  286.558   4.9863  289.268   6.6460  283.068   7.5423  170.025   1.9544  168.177   2.2424 1.848892 2.974541 
1 1 1   23    6    9 o  139.651   1.1305  194.997   3.1555  192.157   4.3725  198.084   4.5583  138.592   1.5775  140.711   1.6197 -2.119553 2.260977 
1 1 1   23    6   10 o  127.535   1.2165  162.727   3.1028  161.664   4.3667  163.811   4.4095  127.115   1.7176  127.955   1.7231 -0.8408585 2.432941 
1 1 1   23    6   11 o  264.847   1.5105  701.965   7.9994  698.906   11.200  705.149   11.429  264.260   2.1192  265.434   2.1529 -1.174042 3.020900 
1 1 1   23    6   12 o  108.871   1.0698  118.613   2.3275  117.777   3.3541  119.388   3.2323  108.500   1.5457  109.242   1.4794 -0.7418900 2.139576 
1 1 1   23    6   13 o  168.406   1.0859  283.671   3.6554  281.682   5.0760  285.815   5.2684  167.794   1.5126  169.018   1.5585 -1.224030 2.171854 
1 1 1   23    6   14 o   89.538   1.0881   80.052   1.9232   79.229   2.5182   81.203   2.9792   88.991   1.4148   90.085   1.6535 -1.094093 2.176221 
1 1 1   23    6   15 o  203.673   1.2096  415.101   4.9267  408.591   6.9459  421.691   6.9892  202.065   1.7187  205.280   1.7024 -3.215027 2.419100 
1 1 1   23    6   16 o   93.345   1.0874   87.164   2.0220   86.951   2.7383   87.419   2.9983   93.222   1.4687   93.467   1.6040 -0.2450943 2.174797 
1 1 1   23    6   17 o  115.839   0.9513  134.296   2.2030  136.235   3.0868  132.283   3.1452  116.692   1.3226  114.985   1.3676 1.706841 1.902573 
1 1 1   23    6   18 o  102.267   0.9804  104.526   2.0028  102.412   2.7547  106.896   2.9172  101.172   1.3614  103.361   1.4111 -2.189346 1.960788 
1 1 1   23    6   19 o  151.549   0.9835  229.736   2.9790  228.029   4.1311  231.586   4.2997  150.964   1.3682  152.134   1.4131 -1.170059 1.966985 
1 1 1   23    6   20 o   60.955   1.0725   37.119   1.3057   36.053   1.7918   38.327   1.9068   60.023   1.4926   61.886   1.5405 -1.863274 2.145012 
1 1 1   23    6   21 o  204.045   1.2922  416.083   5.2501  409.413   7.0735  424.264   7.8341  202.237   1.7488  205.853   1.9028 -3.616028 2.584401 
1 1 1   23    6   22 o   63.469   1.0223   40.317   1.2972   40.465   1.8132   40.161   1.8566   63.589   1.4257   63.349   1.4654 0.2403908 2.044524 
1 1 1   23    6   23 o   47.668   1.1868   22.751   1.1311   23.460   1.6012   22.046   1.5979   48.410   1.6538   46.927   1.7026 1.483040 2.373567 
1 1 1   23    6   24 o  111.814   0.9630  125.061   2.1512  126.378   3.1217  123.870   2.9685  112.373   1.3890  111.256   1.3341 1.117401 1.925907 
1 1 1   23    6   25 o   33.866   1.5201   11.495   1.0288   12.099   1.4619   10.902   1.4480   34.749   2.1035   32.983   2.1951 1.766369 3.040232 
1 1 1   23    6   26 o   55.450   1.0161   30.696   1.1252   28.690   1.5492   32.936   1.6371   53.537   1.4469   57.363   1.4269 -3.826122 2.032159 
1 1 1   23    6   27 o  113.807   0.8667  129.573   1.9724  133.086   2.8174  126.196   2.7621  115.320   1.2216  112.295   1.2299 3.025169 1.733428 
1 1 1   23    6   28 o   99.148   0.8343   98.318   1.6538   96.336   2.2991  100.443   2.3807   98.114   1.1716  100.183   1.1882 -2.068756 1.668672 
1 1 1   23    6   29 o   76.864   0.8418   59.121   1.2940   60.065   1.8423   58.202   1.8178   77.470   1.1891   76.258   1.1919 1.211357 1.683597 
1 1 1   23    6   30 o   21.758   2.0355   4.7556   0.8853   4.6625   1.2262   4.8569   1.2793   21.538   2.8467   21.979   2.9103 -0.4418869 4.071094 
1 1 1   23    6   31 o   87.095   0.9489   75.947   1.6382   75.970   2.4879   75.929   2.1766   87.099   1.4282   87.091   1.2496 0.8750916E-02 1.897709 
1 1 1   23    6   32 o  179.182   1.1457  322.133   4.0844  326.172   5.5213  317.251   6.0701  180.443   1.5299  177.920   1.7058 2.522827 2.291418 
1 1 1   23    6   33 o   90.354   0.8307   81.569   1.4966   79.761   2.0286   83.728   2.2169   89.261   1.1364   91.447   1.2121 -2.186356 1.661483 
1 1 1   23    6   34 o   56.322   0.8618   31.867   0.9659   32.945   1.3153   30.606   1.4229   57.363   1.1465   55.280   1.2870 2.082489 1.723577 
1 1 1   23    6   35 o   72.186   0.7466   52.043   1.0752   50.504   1.4614   53.859   1.5876   71.027   1.0288   73.344   1.0823 -2.316826 1.493214 
1 1 1   23    6   36 o   67.185   0.7546   45.193   1.0139   44.934   1.4236   45.460   1.4444   66.990   1.0625   67.381   1.0718 -0.3907242 1.509215 
1 1 1   23    6   37 o   74.172   0.7006   55.066   1.0380   54.781   1.4312   55.382   1.5078   73.972   0.9674   74.372   1.0137 -0.4001389 1.401209 
1 1 1   23    6   38 o   67.379   0.6903   45.463   0.9299   45.551   1.2991   45.370   1.3315   67.448   0.9631   67.311   0.9891 0.1367340 1.380520 
1 1 1   23    6   39 o   34.810   0.9852   12.151   0.6857   12.351   0.9830   11.961   0.9570   35.088   1.4007   34.532   1.3857 0.5561256 1.970344 
1 1 1   23    6   40 o   46.748   0.7696   21.895   0.7195   22.352   1.0254   21.452   1.0097   47.229   1.0856   46.268   1.0912 0.9605751 1.539216 
1 1 1   23    6   41 o   14.572   2.2825   2.2373   0.6470   2.4638   0.9568   2.0465   0.8783   15.254   3.2345   13.891   3.2212 1.363141 4.564933 
1 1 1   23    6   42 o   15.342   2.2170   2.4247   0.6702   1.5949   0.9021   3.4473   1.0014   12.283   3.5010   18.401   2.7210 -6.118125 4.434051 
1 1 1   23    6   43 o   39.187   0.9050   15.436   0.7036   15.368   1.0630   15.488   0.9386   39.099   1.3594   39.276   1.1949 -0.1766167 1.809902 
1 1 1   23    6   44 o   36.730   0.8834   13.530   0.6397   13.401   0.8354   13.713   0.9948   36.533   1.1434   36.926   1.3470 -0.3935089 1.766845 
1 1 1   23    6   45 o   52.248   0.6144   27.373   0.6415   27.303   0.8889   27.449   0.9267   52.181   0.8517   52.315   0.8857 -0.1338615 1.228797 
1 1 1   23    6   46 o   17.108   1.3903   2.8747   0.4492   2.6775   0.5435   3.2998   0.7981   16.257   1.6716   17.959   2.2221 -1.701494 2.780649 
1 1 1   23    6   47 o   9.8998   1.8417   1.0646   0.3712   1.1946   0.4959   0.8989   0.5598   10.567   2.4004   9.2330   2.7938 1.333741 3.683361 
1 1 1   23    6   48 o   19.920   0.8274   4.0201   0.3278   4.1964   0.4470   3.8150   0.4821   20.405   1.0954   19.434   1.2403 0.9708271 1.654770 
1 1 1   23    6   49 o   8.9016   1.4394   0.8884   0.2792   1.3782   0.3747   0.2771   0.4187   11.623   1.6120   6.1801   2.3851 5.442911 2.878757 
1 1 1   23    6   50 o   29.173   0.4168   8.5731   0.2390   8.7385   0.3121   8.3386   0.3716   29.524   0.5285   28.823   0.6446 0.7011471 0.8335987 
1 1 1   23    6   51 o   13.824   0.6502   1.9125   0.1789   1.7730   0.2388   2.0908   0.2700   13.257   0.9006   14.391   0.9380 -1.133876 1.300418 
1 1 1   23    6   52 o   12.754   1.0978   1.6819   0.2795   1.6024   0.4006   1.7574   0.3902   12.445   1.6094   13.064   1.4934 -0.6182737 2.195523 
1 1 1   23    6   53 o   11.302   1.1545   1.3257   0.2603   1.4630   0.3784   1.2025   0.3586   11.866   1.5945   10.738   1.6699 1.127941 2.308945 
1 1 1   23    6   54 o   16.972   0.7060   2.9238   0.2392   3.1619   0.3494   2.7136   0.3282   17.623   0.9913   16.322   1.0055 1.300999 1.411976 
1 1 1   23    6   55 o   11.045   0.9505   1.2698   0.2095   1.2314   0.3030   1.3050   0.2901   10.869   1.3939   11.222   1.2926 -0.3524151 1.900998 
1 1 1   23    6   56 o   11.201   0.8616   1.3132   0.1920   1.2002   0.2763   1.4188   0.2671   10.705   1.2906   11.697   1.1419 -0.9918423 1.723195 
1 1 1   23    6   57 o   24.808   0.4271   6.2301   0.2087   6.2360   0.3244   6.2260   0.2727   24.791   0.6543   24.824   0.5492 -0.3295898E-01 0.8541817 
1 1 1   23    6   58 o   11.421   0.6834   1.3538   0.1557   1.4834   0.2243   1.2331   0.2164   11.961   0.9376   10.881   0.9945 1.079919 1.366805 
1 1 1   23    6   59 o   5.9347   1.1157   0.4089   0.1380   0.5298   0.1980   0.2944   0.1926   6.7949   1.4973   5.0745   1.6544 1.720399 2.231368 
1 1 1   23    6   60 o   3.3098   1.0303  -0.0151   0.1346   0.0520   0.1917  -0.0803   0.1889   3.5863   1.5256   3.0334   1.3852 0.5529494 2.060631 
1 1 1   23    6   61 o   8.4372   0.7007   0.7606   0.1182   0.7551   0.1684   0.7660   0.1660   8.4008   1.0022   8.4737   0.9796 -0.7293129E-01 1.401402 
1 1 1   23    6   62 o   2.9429   0.9170  -0.0076   0.1071  -0.0668   0.1504   0.0533   0.1525   2.6661   1.2252   3.2197   1.3647 -0.5535860 1.833974 
1 1 1   23    6   63 o   7.5756   0.6600   0.6297   0.0999   0.5999   0.1382   0.6623   0.1446   7.3866   0.9356   7.7647   0.9311 -0.3780437 1.319979 
1 1 1   23    6   64 o   5.5019   0.8439   0.3629   0.0900   0.3277   0.1222   0.4048   0.1331   5.1983   1.1990   5.8055   1.1877 -0.6071835 1.687720 
1 1 1   23    6   65 o   2.7821   0.8486   0.0176   0.0876  -0.0374   0.1187   0.0835   0.1299   2.4163   1.1017   3.1480   1.2910 -0.7317071 1.697198 
1 1 1   23    6   66 o   4.5382   0.7984   0.2476   0.0717   0.2548   0.0946   0.2379   0.1101   4.6709   1.0394   4.4055   1.2123 0.2654014 1.596861 
1 1 1   23    6   67 o   3.5465   0.8122   0.1493   0.0661   0.1625   0.0875   0.1317   0.1009   3.7024   1.1013   3.3905   1.1942 0.3118720 1.624474 
1 1 1   23    6   68 o   2.4586   0.6977   0.0231   0.0591   0.0951   0.0795  -0.0657   0.0882   2.9762   1.0586   1.9411   0.9090 1.035099 1.395367 
1 1 1   23    6   69 o   3.1058   0.7571   0.1001   0.0601   0.1567   0.0868   0.0480   0.0833   3.6401   1.0997   2.5714   1.0410 1.068722 1.514286 
1 1 1   23    6   70 o   2.8455   0.7109   0.0832   0.0530   0.0400   0.0784   0.1195   0.0718   2.4625   1.0052   3.2285   1.0057 -0.7659814 1.421893 
1 1 1   23    6   71 o   2.2565   0.6335   0.0358   0.0436   0.0117   0.0654   0.0550   0.0584   2.0889   0.8898   2.4241   0.9019 -0.3352315 1.266987 
1 1 1   23    7    0 o   69.981   1.4260   49.113   2.8175   49.113   2.8175   49.113   2.8175   69.981   2.0167   69.981   2.0167 0.000000 0.000000 
1 1 1   23    7    1 o  225.034   1.3973  506.884   6.2765  504.462   9.1541  509.032   8.6224  224.522   2.0386  225.546   1.9114 -1.024353 2.794525 
1 1 1   23    7    2 o  129.857   1.0633  168.598   2.7606  164.523   3.8478  172.921   3.9630  128.241   1.5002  131.473   1.5071 -3.231979 2.126543 
1 1 1   23    7    3 o   59.818   1.4391   35.818   1.7210   34.811   2.4378   36.819   2.4301   58.979   2.0667   60.657   2.0031 -1.678043 2.878123 
1 1 1   23    7    4 o  191.302   1.1838  366.133   4.5288  364.805   6.3665  367.493   6.4437  190.951   1.6670  191.653   1.6811 -0.7013245 2.367505 
1 1 1   23    7    5 o  128.162   1.1162  163.629   2.8359  159.297   3.7468  169.439   4.3392  126.188   1.4846  130.136   1.6672 -3.948341 2.232405 
1 1 1   23    7    6 o  235.280   1.3321  553.703   6.2662  545.942   8.7206  561.987   9.0099  233.578   1.8667  236.983   1.9010 -3.404587 2.664277 
1 1 1   23    7    7 o   64.076   1.4923   41.057   1.9098   40.449   2.6249   41.741   2.7838   63.574   2.0645   64.578   2.1554 -1.004311 2.984596 
1 1 1   23    7    8 o  197.585   1.3033  390.823   5.1343  388.603   7.5516  392.730   7.0016  197.058   1.9161  198.112   1.7671 -1.054428 2.606531 
1 1 1   23    7    9 o  173.661   1.1619  301.692   4.0348  298.257   5.6498  305.267   5.7641  172.652   1.6362  174.669   1.6500 -2.016556 2.323715 
1 1 1   23    7   10 o  146.657   1.1292  215.233   3.3113  213.798   4.7273  216.615   4.6397  146.176   1.6170  147.138   1.5766 -0.9620972 2.258424 
1 1 1   23    7   11 o   60.113   1.4372   36.177   1.7272   35.957   2.4741   36.385   2.4123   59.935   2.0640   60.292   2.0006 -0.3570938 2.874408 
1 1 1   23    7   12 o  195.203   1.3234  381.446   5.1553  382.560   7.0675  380.181   7.5365  195.513   1.8074  194.893   1.9335 0.6201324 2.646741 
1 1 1   23    7   13 o  115.277   1.0599  132.766   2.4416  127.960   3.3712  138.069   3.5409  113.087   1.4905  117.468   1.5072 -4.381462 2.119708 
1 1 1   23    7   14 o  138.472   1.1274  191.644   3.0776  190.510   4.0207  193.250   4.7824  137.986   1.4569  138.959   1.7208 -0.9730835 2.254739 
1 1 1   23    7   15 f   92.897   1.0198   86.177   1.8853   84.691   2.5327   88.024   2.8234   92.003   1.3764   93.791   1.5052 -1.788261 2.039622 
1 1 1   23    7   16 o  101.560   1.0192  103.184   2.0674  102.764   2.8483  103.653   3.0056  101.343   1.4053  101.777   1.4765 -0.4344635 2.038381 
1 1 1   23    7   17 o  141.865   0.9714  201.376   2.7560  201.773   3.8798  200.970   3.9156  142.006   1.3661  141.723   1.3814 0.2837524 1.942818 
1 1 1   23    7   18 o  141.555   0.9631  200.498   2.7265  201.079   3.8530  199.915   3.8588  141.760   1.3590  141.349   1.3650 0.4112244 1.926137 
1 1 1   23    7   19 o   27.394   2.0350   7.5323   1.1136   7.7039   1.5495   7.3490   1.6016   27.719   2.7950   27.069   2.9584 0.6502018 4.069901 
1 1 1   23    7   20 o  125.098   0.9045  156.567   2.2627  155.115   3.1730  158.070   3.2276  124.508   1.2742  125.688   1.2840 -1.179985 1.808920 
1 1 1   23    7   21 f  113.445   0.8826  128.770   2.0021  128.542   2.8034  129.009   2.8603  113.342   1.2367  113.547   1.2595 -0.2045135 1.765183 
1 1 1   23    7   22 o  100.895   0.8788  101.757   1.7717  104.225   2.5721   99.528   2.4439  102.057   1.2601   99.733   1.2252 2.324509 1.757575 
1 1 1   23    7   23 o   38.055   1.3473   14.527   1.0230   15.713   1.4482   13.345   1.4452   39.611   1.8280   36.500   1.9797 3.111736 2.694612 
1 1 1   23    7   24 o  110.504   0.8433  122.108   1.8625  120.066   2.5789  124.335   2.6928  109.540   1.1772  111.468   1.2079 -1.928337 1.686599 
1 1 1   23    7   25 o   89.328   0.8227   79.810   1.4692   78.640   2.0429   81.063   2.1143   88.650   1.1522   90.005   1.1746 -1.354706 1.645363 
1 1 1   23    7   26 o   15.282   2.8095   2.4450   0.8682   2.6101   1.2165   2.2736   1.2395   15.780   3.8773   14.784   4.0669 0.9961138 5.619030 
1 1 1   23    7   27 o  128.823   0.8452  166.092   2.1775  167.761   3.0817  164.428   3.0773  129.470   1.1901  128.176   1.2004 1.293213 1.690388 
1 1 1   23    7   28 o  120.704   0.8490  145.831   2.0495  147.456   2.8958  144.200   2.9011  121.378   1.1929  120.029   1.2085 1.349030 1.698064 
1 1 1   23    7   29 o  168.669   1.0519  284.908   3.5374  284.902   5.2114  284.914   4.8171  168.657   1.5450  168.680   1.4279 -0.2279663E-01 2.103745 
1 1 1   23    7   30 o   50.013   0.9344   25.055   0.9343   25.589   1.3114   24.505   1.3313   50.555   1.2970   49.470   1.3456 1.084991 1.868892 
1 1 1   23    7   31 o   65.611   0.7972   43.101   1.0458   43.727   1.4702   42.459   1.4880   66.094   1.1122   65.127   1.1424 0.9667892 1.594398 
1 1 1   23    7   32 o   72.567   0.7585   52.718   1.0998   52.873   1.5251   52.551   1.5875   72.679   1.0492   72.454   1.0955 0.2249298 1.516937 
1 1 1   23    7   33 o   94.061   0.7327   88.576   1.3774   88.842   1.9154   88.292   1.9823   94.209   1.0166   93.913   1.0554 0.2956696 1.465365 
1 1 1   23    7   34 o  128.400   0.8207  165.148   2.1063  166.510   2.9355  163.703   3.0240  128.950   1.1382  127.851   1.1826 1.098747 1.641394 
1 1 1   23    7   35 o   28.170   1.1889   7.9607   0.6694   8.3696   0.9536   7.5636   0.9398   28.885   1.6507   27.456   1.7115 1.429279 2.377810 
1 1 1   23    7   36 o   55.708   0.7344   31.078   0.8171   31.037   1.1874   31.114   1.1261   55.671   1.0664   55.744   1.0100 -0.7314682E-01 1.468830 
1 1 1   23    7   37 o   62.360   0.7620   38.954   0.9503   39.007   1.3528   38.902   1.3351   62.402   1.0840   62.319   1.0712 0.8302689E-01 1.523926 
1 1 1   23    7   38 o   59.516   0.7109   35.456   0.8453   34.977   1.1650   35.988   1.2283   59.094   0.9858   59.938   1.0247 -0.8437119 1.421858 
1 1 1   23    7   39 o   27.173   1.1629   7.4072   0.6315   7.7662   0.9152   7.0810   0.8723   27.800   1.6461   26.546   1.6431 1.254452 2.325773 
1 1 1   23    7   40 o   29.166   1.0610   8.5560   0.6168   8.6620   0.8407   8.4323   0.9075   29.368   1.4314   28.964   1.5666 0.4042263 2.122077 
1 1 1   23    7   41 o   8.1561   2.2597   0.4065   0.5414   0.5780   0.7464   0.2162   0.7864   8.5915   3.2186   7.7207   3.1727 0.8708048 4.519410 
1 1 1   23    7   42 o   58.613   0.7768   34.475   0.9102   33.083   1.2814   35.892   1.2931   57.415   1.1159   59.810   1.0810 -2.394485 1.553643 
1 1 1   23    7   43 o   27.323   1.0326   7.4857   0.5630   7.9800   0.8305   7.0653   0.7659   28.152   1.4750   26.493   1.4455 1.659002 2.065207 
1 1 1   23    7   44 o   15.468   1.4636   2.4560   0.4476   2.6565   0.6065   2.2160   0.6634   16.191   1.8728   14.745   2.2497 1.446393 2.927263 
1 1 1   23    7   45 o   21.618   1.0383   4.8129   0.4343   5.1431   0.5602   4.3152   0.6878   22.597   1.2395   20.639   1.6662 1.958258 2.076697 
1 1 1   23    7   46 o   10.986   1.5788   1.3689   0.3451   2.0371   0.4696   0.5845   0.5088   14.168   1.6572   7.8039   2.6877 6.364350 3.157585 
1 1 1   23    7   47 o   27.781   0.6132   7.7638   0.3396   7.8672   0.4639   7.6446   0.4985   27.986   0.8288   27.575   0.9038 0.4103832 1.226325 
1 1 1   23    7   48 o   13.554   1.0885   1.8999   0.2901   2.1108   0.3919   1.6442   0.4315   14.426   1.3585   12.682   1.7013 1.744307 2.177082 
1 1 1   23    7   49 o   7.9844   1.5536   0.6720   0.2573   0.5354   0.3450   0.8434   0.3863   7.1422   2.1996   8.8265   2.1947 -1.684299 3.107248 
1 1 1   23    7   50 f   14.162   0.8102   2.0407   0.2271   2.0843   0.3024   1.9843   0.3440   14.352   1.0535   13.973   1.2311 0.3786154 1.620330 
1 1 1   23    7   51 o   5.0846   1.3791   0.1890   0.2003   0.2720   0.2730   0.0923   0.2948   5.4537   1.9597   4.7155   1.9410 0.7382078 2.758226 
1 1 1   23    7   52 o   11.042   1.1547   1.3043   0.1736   1.3127   0.1886   1.2575   0.4446   11.399   0.8273   10.685   2.1561 0.7140770 2.309375 
1 1 1   23    7   53 f   14.597   0.8952   2.1877   0.2604   2.1404   0.3518   2.2451   0.3872   14.438   1.2183   14.756   1.3119 -0.3181953 1.790390 
1 1 1   23    7   54 o   13.762   0.9118   1.9569   0.2480   1.9378   0.3263   1.9831   0.3817   13.717   1.1894   13.807   1.3822 -0.8958149E-01 1.823536 
1 1 1   23    7   55 o   12.683   0.8545   1.6701   0.2165   1.6222   0.2978   1.7238   0.3153   12.497   1.1915   12.868   1.2250 -0.3715353 1.708914 
1 1 1   23    7   56 o   17.173   0.6364   3.0285   0.2184   3.1664   0.3102   2.8930   0.3076   17.569   0.8829   16.776   0.9168 0.7921581 1.272803 
1 1 1   23    7   57 o   11.763   0.7665   1.4657   0.1778   1.5943   0.2402   1.3098   0.2644   12.394   0.9690   11.132   1.1878 1.261742 1.532903 
1 1 1   23    7   58 o   6.4221   1.1881   0.4937   0.1575   0.5964   0.2148   0.3742   0.2318   7.2086   1.5356   5.6357   1.8134 1.572913 2.376295 
1 1 1   23    7   59 o   3.7706   1.1158   0.0777   0.1409   0.0658   0.1931   0.0914   0.2061   3.6686   1.5443   3.8725   1.6108 -0.2038105 2.231511 
1 1 1   23    7   60 f   10.629   0.6167   1.1898   0.1307   1.2703   0.1834   1.1065   0.1864   11.019   0.8322   10.239   0.9104 0.7797318 1.233498 
1 1 1   23    7   61 o   3.7039   1.0572   0.1032   0.1275   0.1971   0.1722  -0.0109   0.1898   4.1922   1.5509   3.2155   1.4373 0.9767730 2.114473 
1 1 1   23    7   62 o   4.8045   0.9609   0.2846   0.1077   0.1237   0.1535   0.4407   0.1512   3.5651   1.4254   6.0439   1.2890 -2.478768 1.921824 
1 1 1   23    7   63 o   3.3966   0.9533   0.1164   0.0964   0.1003   0.1314   0.1352   0.1417   3.2618   1.3128   3.5313   1.3826 -0.2694943 1.906571 
1 1 1   23    7   64 o   7.4895   0.5317   0.6034   0.0784   0.6204   0.1036   0.5806   0.1202   7.6611   0.6758   7.3179   0.8211 0.3432221 1.063432 
1 1 1   23    7   65 o   3.0174   0.8614   0.0781   0.0803   0.0737   0.1122   0.0828   0.1151   2.9766   1.2068   3.0581   1.2294 -0.8153129E-01 1.722742 
1 1 1   23    7   66 o   6.3199   0.4977   0.4127   0.0620   0.3524   0.0802   0.5025   0.0979   5.7650   0.6957   6.8747   0.7118 -1.109683 0.9953343 
1 1 1   23    7   67 o   2.3605   0.7261   0.0078   0.0637   0.0011   0.0859   0.0160   0.0949   2.2657   0.9929   2.4552   1.0597 -0.1895249 1.452181 
1 1 1   23    7   68 o   2.1771   0.6772  -0.0028   0.0567  -0.0002   0.0759  -0.0060   0.0855   2.1372   0.9350   2.2170   0.9798 -0.7975125E-01 1.354326 
1 1 1   23    7   69 o   4.7178   0.5978   0.2452   0.0552   0.2314   0.0774   0.2595   0.0788   4.5350   0.8850   4.9005   0.8039 -0.3655639 1.195579 
1 1 1   23    7   70 o   3.1442   0.6550   0.1106   0.0438   0.1307   0.0663   0.0950   0.0584   3.3738   0.9456   2.9146   0.9066 0.4592388 1.310033 
1 1 1   23    7   71 o   3.5333   0.5810   0.1367   0.0395   0.1577   0.0638   0.1235   0.0504   3.7329   0.8695   3.3337   0.7709 0.3992362 1.162014 
1 1 1   23    8    0 o  147.644   1.1406  218.129   4.7617  218.129   4.7617  218.129   4.7617  147.644   1.6130  147.644   1.6130 0.000000 0.000000 
1 1 1   23    8    1 o   99.621   1.1413   99.290   2.2716   99.500   3.2906   99.100   3.1399   99.720   1.6499   99.522   1.5775 0.1980438 2.282695 
1 1 1   23    8    2 o   47.766   1.5822   22.901   1.5062   20.748   2.1349   25.035   2.1254   45.522   2.3449   50.010   2.1250 -4.487572 3.164488 
1 1 1   23    8    3 o   41.535   1.7957   17.283   1.4910   16.674   2.1102   17.890   2.1068   40.803   2.5859   42.267   2.4923 -1.463879 3.591419 
1 1 1   23    8    4 o  100.275   1.0768  100.706   2.1567  103.016   2.9963   98.223   3.1069  101.471   1.4764   99.079   1.5679 2.391975 2.153619 
1 1 1   23    8    5 o   47.253   1.5867   22.374   1.4977   23.661   2.1180   21.087   2.1181   48.615   2.1783   45.892   2.3078 2.723572 3.173446 
1 1 1   23    8    6 o  202.907   1.1933  411.995   4.8425  412.923   6.8484  411.068   6.8482  203.135   1.6857  202.678   1.6894 0.4572754 2.386565 
1 1 1   23    8    7 o   53.660   1.4115   28.766   1.5133   27.201   2.0900   30.491   2.1940   52.129   2.0047   55.192   1.9876 -3.063316 2.822958 
1 1 1   23    8    8 o  140.205   1.1749  195.959   3.2553  191.990   4.2655  201.495   5.0376  138.518   1.5397  141.892   1.7752 -3.373169 2.349863 
1 1 1   23    8    9 o   89.200   1.0777   79.616   1.9226   79.783   2.7162   79.447   2.7218   89.294   1.5209   89.106   1.5273 0.1884537 2.155415 
1 1 1   23    8   10 o  113.658   1.1149  129.627   2.5068  126.743   3.8157  131.817   3.3249  112.536   1.6953  114.779   1.4484 -2.242828 2.229794 
1 1 1   23    8   11 o  184.666   1.3177  341.878   4.7608  338.778   7.5455  343.929   6.1365  183.951   2.0510  185.382   1.6551 -1.431183 2.635486 
1 1 1   23    8   12 o  120.705   1.0072  145.769   2.4313  147.250   3.4572  144.320   3.4198  121.311   1.4249  120.098   1.4237 1.213104 2.014308 
1 1 1   23    8   13 o   16.212   3.6410   2.5609   1.3367   3.1364   1.9381   2.0387   1.8460   17.516   5.1772   14.907   5.1209 2.609229 7.281966 
1 1 1   23    8   14 o  105.838   1.1202  112.450   2.3322  114.077   3.0471  110.148   3.6238  106.773   1.4269  104.903   1.7272 1.870163 2.240385 
1 1 1   23    8   15 o   98.625   1.0071   97.320   1.9862   96.671   2.7831   97.994   2.8354   98.290   1.4158   98.959   1.4326 -0.6695251 2.014163 
1 1 1   23    8   16 o   65.366   1.1846   42.744   1.5480   43.503   2.2299   42.039   2.1506   65.925   1.6912   64.808   1.6592 1.117325 2.369249 
1 1 1   23    8   17 f  144.422   0.9561  208.686   2.7613  212.356   3.9279  205.100   3.8826  145.678   1.3481  143.167   1.3560 2.511032 1.912113 
1 1 1   23    8   18 o  113.303   0.9034  128.456   2.0470  128.618   2.8765  128.290   2.9135  113.375   1.2686  113.230   1.2865 0.1454163 1.806786 
1 1 1   23    8   19 o   63.379   1.2725   40.271   1.6110   38.681   2.3037   41.793   2.2538   62.151   1.8533   64.608   1.7442 -2.456402 2.545021 
1 1 1   23    8   20 o  143.675   0.9315  206.561   2.6761  205.705   3.7463  207.453   3.8241  143.372   1.3065  143.978   1.3280 -0.6060333 1.862948 
1 1 1   23    8   21 o   63.035   0.9558   39.740   1.2045   38.805   1.6762   40.739   1.7321   62.269   1.3459   63.801   1.3574 -1.532211 1.911549 
1 1 1   23    8   22 o  169.994   1.0175  289.088   3.4560  292.868   5.0139  285.667   4.7703  171.049   1.4656  168.939   1.4118 2.109955 2.035036 
1 1 1   23    8   23 o   53.364   1.0036   28.530   1.0701   29.939   1.5098   27.108   1.5168   54.691   1.3803   52.038   1.4574 2.653179 2.007287 
1 1 1   23    8   24 o   88.745   0.8172   78.810   1.4501   78.686   2.0271   78.939   2.0752   88.675   1.1430   88.816   1.1683 -0.1409607 1.634426 
1 1 1   23    8   25 o   51.848   1.0299   26.808   1.0656   25.360   1.4487   28.515   1.5729   50.329   1.4392   53.366   1.4737 -3.037670 2.059858 
1 1 1   23    8   26 o   55.159   0.9424   30.380   1.0375   29.309   1.4135   31.630   1.5275   54.110   1.3061   56.208   1.3588 -2.098423 1.884755 
1 1 1   23    8   27 o   64.453   0.8654   41.525   1.1138   40.595   1.5273   42.581   1.6280   63.684   1.1991   65.221   1.2480 -1.537041 1.730716 
1 1 1   23    8   28 o   72.137   0.8146   52.057   1.1740   51.492   1.6197   52.683   1.7041   71.726   1.1291   72.548   1.1745 -0.8222885 1.629186 
1 1 1   23    8   29 o   16.856   2.3570   2.9594   0.7659   2.8470   1.0595   3.0824   1.1085   16.514   3.3247   17.198   3.3420 -0.6834545 4.714088 
1 1 1   23    8   30 o   30.337   1.3171   9.2233   0.7988   9.6371   1.1458   8.8321   1.1141   30.999   1.8481   29.675   1.8772 1.324318 2.634228 
1 1 1   23    8   31 o   46.188   0.9085   21.364   0.8391   21.920   1.1917   20.818   1.1816   46.784   1.2736   45.592   1.2959 1.191639 1.816976 
1 1 1   23    8   32 o   39.353   0.9732   15.507   0.7657   16.046   1.0979   14.995   1.0685   40.020   1.3717   38.686   1.3810 1.333263 1.946452 
1 1 1   23    8   33 o  107.773   0.7868  116.258   1.6932  115.425   2.3255  117.198   2.4700  107.366   1.0830  108.180   1.1416 -0.8137741 1.573568 
1 1 1   23    8   34 f   75.441   0.7000   56.980   1.0561   57.015   1.5017   56.945   1.4854   75.463   0.9950   75.418   0.9848 0.4508972E-01 1.399939 
1 1 1   23    8   35 o   85.157   0.7113   72.624   1.2110   72.982   1.6907   72.248   1.7354   85.374   0.9902   84.940   1.0215 0.4342957 1.422683 
1 1 1   23    8   36 o   40.149   0.8612   16.123   0.6908   15.225   0.9532   17.116   1.0023   38.974   1.2229   41.324   1.2128 -2.350136 1.722316 
1 1 1   23    8   37 o   45.728   0.7730   20.936   0.7065   20.531   0.9779   21.379   1.0219   45.266   1.0801   46.189   1.1062 -0.9226456 1.546057 
1 1 1   23    8   38 o   93.606   0.6905   87.687   1.2909   86.179   1.7732   89.388   1.8831   92.754   0.9559   94.458   0.9968 -1.704063 1.381033 
1 1 1   23    8   39 o   49.530   0.7055   24.514   0.6978   23.331   0.9543   25.874   1.0228   48.251   0.9889   50.810   1.0065 -2.559216 1.411054 
1 1 1   23    8   40 f   13.150   1.8882   1.8207   0.4799   1.7110   0.6690   1.9369   0.6887   12.723   2.7099   13.577   2.6302 -0.8536444 3.776462 
1 1 1   23    8   41 o   49.057   0.5927   24.091   0.5812   23.361   0.8058   24.882   0.8391   48.284   0.8345   49.830   0.8420 -1.546326 1.185430 
1 1 1   23    8   42 o   60.899   0.5740   37.108   0.6927   37.589   1.0564   36.745   0.9175   61.237   0.8625   60.561   0.7575 0.6754608 1.147939 
1 1 1   23    8   43 o   22.204   1.0483   4.9744   0.4651   5.2176   0.6593   4.7335   0.6563   22.748   1.4491   21.659   1.5151 1.089447 2.096509 
1 1 1   23    8   44 o   40.453   0.6157   16.442   0.4973   16.066   0.7194   16.786   0.6883   40.005   0.8991   40.901   0.8414 -0.8957253 1.231427 
1 1 1   23    8   45 o   20.411   0.9597   4.1438   0.3878   3.7771   0.5068   4.6622   0.6026   19.344   1.3099   21.477   1.4029 -2.132669 1.919320 
1 1 1   23    8   46 o   14.985   1.1239   2.2915   0.3349   2.3743   0.4549   2.1935   0.4947   15.297   1.4870   14.673   1.6856 0.6240025 2.247714 
1 1 1   23    8   47 o   37.144   0.4757   13.842   0.3532   13.756   0.4905   13.935   0.5089   37.027   0.6624   37.262   0.6828 -0.2351875 0.9513060 
1 1 1   23    8   48 o   10.607   1.2708   1.1764   0.2616   1.1948   0.3516   1.1536   0.3915   10.804   1.6273   10.410   1.9522 0.3936090 2.541558 
1 1 1   23    8   49 o   21.511   0.5681   4.6320   0.2415   4.4891   0.3160   4.8327   0.3746   21.124   0.7480   21.897   0.8554 -0.7734032 1.136295 
1 1 1   23    8   50 o   19.059   0.5849   3.6596   0.2225   3.5866   0.3034   3.7443   0.3271   18.858   0.8044   19.259   0.8493 -0.4007893 1.169787 
1 1 1   23    8   51 o   24.504   0.3768   5.9276   0.1742   5.7314   0.2119   6.3364   0.3059   23.905   0.4433   25.102   0.6094 -1.197163 0.7535582 
1 1 1   23    8   52 o   18.646   0.5200   3.4965   0.1848   3.5556   0.3140   3.4652   0.2286   18.739   0.8379   18.552   0.6161 0.1867199 1.040025 
1 1 1   23    8   53 o   7.0799   1.4185   0.5524   0.2302   0.8412   0.3187   0.2375   0.3328   8.7079   1.8832   5.4518   2.1217 3.256047 2.836908 
1 1 1   23    8   54 o   6.6039   1.3411   0.4843   0.1988   0.2621   0.2825   0.7021   0.2797   5.3031   1.9815   7.9047   1.8077 -2.601625 2.682184 
1 1 1   23    8   55 o   3.9225   1.2231  -0.0410   0.1906  -0.1333   0.2720   0.0481   0.2671   3.6361   1.6611   4.2090   1.7958 -0.5729742 2.446278 
1 1 1   23    8   56 o   5.8637   1.3184   0.3962   0.1740   0.4161   0.2434   0.3755   0.2489   5.9913   1.8481   5.7361   1.8808 0.2551980 2.636826 
1 1 1   23    8   57 o   9.3900   0.8387   0.9423   0.1570   1.0239   0.2223   0.8611   0.2218   9.8229   1.1315   8.9572   1.2383 0.8656521 1.677427 
1 1 1   23    8   58 o   5.3986   1.1765   0.3463   0.1458   0.2250   0.2144   0.4505   0.1987   4.6291   1.7269   6.1680   1.5983 -1.538879 2.353060 
1 1 1   23    8   59 o   10.973   0.6397   1.2707   0.1391   1.4864   0.1993   1.0659   0.1942   11.924   0.8356   10.022   0.9687 1.901477 1.279309 
1 1 1   23    8   60 o   8.0892   0.7411   0.7123   0.1197   0.6962   0.1732   0.7269   0.1656   7.9783   1.0853   8.2001   1.0095 -0.2218146 1.482218 
1 1 1   23    8   61 o   3.1481   0.9441   0.0369   0.1063   0.1256   0.1552  -0.0414   0.1458   3.6021   1.4357   2.6941   1.2264 0.9079859 1.888182 
1 1 1   23    8   62 o   4.2696   1.0334   0.2340   0.1068   0.1942   0.1472   0.2782   0.1553   3.9549   1.4373   4.5844   1.4852 -0.6295094 2.066766 
1 1 1   23    8   63 o   9.3678   0.5730   0.9686   0.1045   0.7743   0.1533   1.1375   0.1429   8.3730   0.9153   10.363   0.6896 -1.989681 1.145984 
1 1 1   23    8   64 o   5.3928   0.8064   0.3661   0.0796   0.4045   0.0958   0.2811   0.1427   6.1308   0.7815   4.6547   1.4108 1.476097 1.612796 
1 1 1   23    8   65 o   3.6015   0.8364   0.1558   0.0716   0.1876   0.0936   0.1109   0.1112   3.9563   1.1277   3.2468   1.2354 0.7095051 1.672728 
1 1 1   23    8   66 o   5.6699   0.6020   0.3508   0.0681   0.3562   0.0938   0.3448   0.0991   5.7342   0.8178   5.6055   0.8835 0.1287227 1.203924 
1 1 1   23    8   67 o   2.4640   0.7401   0.0252   0.0635   0.0384   0.0835   0.0070   0.0977   2.4993   1.0315   2.4286   1.0616 0.7069206E-01 1.480203 
1 1 1   23    8   68 o   5.2572   0.5901   0.3302   0.0432   0.3448   0.0477   0.2629   0.1025   5.8110   0.4101   4.7034   1.1066 1.107532 1.180144 
1 1 1   23    8   69 o   4.4028   0.6552   0.2214   0.0559   0.2466   0.0788   0.1959   0.0794   4.6907   0.8725   4.1149   0.9778 0.5758748 1.310470 
1 1 1   23    8   70 o   2.1078   0.6136   0.0235   0.0417   0.0218   0.0593   0.0251   0.0586   2.0975   0.8679   2.1181   0.8675 -0.2056408E-01 1.227129 
1 1 1   23    9    0 o   55.469   1.5649   30.936   2.4468   30.936   2.4468   30.936   2.4468   55.469   2.2132   55.469   2.2132 0.000000 0.000000 
1 1 1   23    9    1 o   98.350   1.0769   96.853   2.1131   95.844   3.0903   97.739   2.8958   97.866   1.5789   98.834   1.4650 -0.9674454 2.153810 
1 1 1   23    9    2 o  165.076   1.0724  272.675   3.5405  271.934   5.0088  273.414   5.0051  164.852   1.5192  165.300   1.5139 -0.4483337 2.144751 
1 1 1   23    9    3 o   93.345   1.0189   87.183   1.9021   87.106   2.6969   87.259   2.6831   93.303   1.4452   93.386   1.4366 -0.8224487E-01 2.037758 
1 1 1   23    9    4 o   60.757   1.3051   36.655   1.5739   34.718   2.0799   39.249   2.4074   58.897   1.7657   62.617   1.9224 -3.720215 2.610199 
1 1 1   23    9    5 o   79.481   1.1157   63.338   1.7695   60.909   2.5581   65.567   2.4503   78.014   1.6395   80.947   1.5135 -2.932579 2.231339 
1 1 1   23    9    6 o   27.798   2.3670   7.8399   1.2967   9.2850   1.8220   6.3569   1.8457   30.432   2.9936   25.164   3.6674 5.267843 4.734041 
1 1 1   23    9    7 o  137.256   0.9945  188.491   2.7299  187.702   3.8315  189.304   3.8905  136.965   1.3987  137.548   1.4142 -0.5824432 1.989092 
1 1 1   23    9    8 o   90.073   1.0662   81.179   1.9206   82.469   2.7296   79.913   2.7028   90.782   1.5034   89.364   1.5123 1.418411 2.132400 
1 1 1   23    9    9 o   48.658   1.4089   23.720   1.3692   24.023   1.8935   23.388   1.9822   48.986   1.9327   48.331   2.0506 0.6552086 2.817887 
1 1 1   23    9   10 o  110.487   1.0390  122.085   2.2946  120.204   3.1813  124.126   3.3129  109.602   1.4513  111.373   1.4873 -1.771744 2.078071 
1 1 1   23    9   11 o   49.381   1.3690   24.462   1.3488   25.271   1.8638   23.573   1.9545   50.243   1.8548   48.520   2.0141 1.722424 2.738025 
1 1 1   23    9   12 o  152.718   1.0409  233.391   3.1793  232.753   4.4764  234.039   4.5164  152.508   1.4676  152.928   1.4767 -0.4199982 2.081900 
1 1 1   23    9   13 o   60.694   1.1523   36.873   1.3987   37.134   1.9721   36.608   1.9840   60.910   1.6189   60.477   1.6403 0.4333801 2.304642 
1 1 1   23    9   14 o   60.143   1.2480   36.270   1.4839   36.598   1.9606   35.829   2.2704   60.468   1.6212   59.819   1.8977 0.6488075 2.495919 
1 1 1   23    9   15 o   16.806   3.2097   2.9599   1.1225   3.6127   1.5449   2.2301   1.6337   18.577   4.2486   15.036   4.8124 3.541418 6.419494 
1 1 1   23    9   16 o  123.399   0.9699  152.387   2.3937  152.862   3.3858  151.913   3.3846  123.591   1.3698  123.206   1.3735 0.3845901 1.939822 
1 1 1   23    9   17 o   77.032   1.0032   59.389   1.5456   59.191   2.1819   59.588   2.1896   76.903   1.4186   77.161   1.4188 -0.2574387 2.006387 
1 1 1   23    9   18 o   77.070   0.9714   59.448   1.4973   59.190   2.1233   59.704   2.1117   76.903   1.3805   77.237   1.3670 -0.3342590 1.942827 
1 1 1   23    9   19 o   29.735   1.7125   8.8761   1.0112   10.291   1.4525   7.5451   1.4085   32.043   2.2664   27.428   2.5678 4.615246 3.424915 
1 1 1   23    9   20 o   96.371   0.8412   92.930   1.6207   92.718   2.2576   93.154   2.3279   96.259   1.1727   96.483   1.2064 -0.2243423 1.682421 
1 1 1   23    9   21 o  118.822   0.8442  141.256   2.0058  139.936   2.8007  142.645   2.8740  118.253   1.1842  119.391   1.2036 -1.137733 1.688488 
1 1 1   23    9   22 o   15.999   2.7345   2.6972   0.8676   2.9761   1.1985   2.3900   1.2577   16.864   3.6562   15.134   4.0673 1.730017 5.469028 
1 1 1   23    9   23 o   75.455   0.8828   56.975   1.3321   56.399   1.8643   57.577   1.9041   75.066   1.2418   75.845   1.2552 -0.7790070 1.765697 
1 1 1   23    9   24 o   46.134   1.0961   21.372   1.0076   23.418   1.4223   19.310   1.4276   48.360   1.4705   43.908   1.6257 4.451920 2.192134 
1 1 1   23    9   25 o   95.561   0.8173   91.407   1.5615   91.721   2.1820   91.077   2.2357   95.730   1.1397   95.392   1.1718 0.3389435 1.634644 
1 1 1   23    9   26 o   80.936   0.7933   65.571   1.2828   65.735   1.7756   65.392   1.8552   81.043   1.0955   80.828   1.1476 0.2149277 1.586543 
1 1 1   23    9   27 o   66.916   1.0502   44.900   1.4040   43.435   2.0111   46.292   1.9609   65.847   1.5271   67.985   1.4422 -2.138062 2.100474 
1 1 1   23    9   28 o   81.096   0.7996   65.815   1.2964   65.174   1.8043   66.499   1.8638   80.689   1.1181   81.503   1.1434 -0.8144073 1.599208 
1 1 1   23    9   29 o   97.514   0.7919   95.095   1.5419   96.895   2.2541   93.513   2.1137   98.377   1.1456   96.650   1.0935 1.726891 1.583718 
1 1 1   23    9   30 o   45.803   0.9358   21.033   0.8554   20.731   1.2468   21.301   1.1757   45.489   1.3705   46.116   1.2748 -0.6272888 1.871679 
1 1 1   23    9   31 o   52.867   0.8029   27.979   0.8488   28.480   1.2155   27.502   1.1858   53.329   1.1396   52.406   1.1313 0.9229088 1.605827 
1 1 1   23    9   32 o   39.274   0.9925   15.495   0.7767   15.938   1.0633   14.989   1.1373   39.881   1.3331   38.667   1.4706 1.214157 1.984947 
1 1 1   23    9   33 o   35.065   1.0315   12.341   0.7187   12.447   0.9653   12.210   1.0764   35.238   1.3697   34.891   1.5426 0.3469429 2.062909 
1 1 1   23    9   34 o   12.298   2.4249   1.5489   0.6286   1.1396   0.8561   2.0275   0.9259   10.744   3.4882   13.853   3.3695 -3.109293 4.849862 
1 1 1   23    9   35 o   46.351   0.7803   21.491   0.7216   21.037   0.9826   22.022   1.0633   45.823   1.0722   46.879   1.1341 -1.056053 1.560661 
1 1 1   23    9   36 o   50.798   0.6887   25.856   0.6993   26.163   0.9767   25.534   1.0017   51.109   0.9555   50.487   0.9921 0.6213646 1.377389 
1 1 1   23    9   37 o   95.695   0.6391   91.713   1.2227   91.403   1.7052   92.041   1.7543   95.530   0.8925   95.859   0.9151 -0.3285828 1.278221 
1 1 1   23    9   38 o   11.885   1.9329   1.4511   0.4878   0.6561   0.6751   2.3193   0.7055   8.6365   3.0839   15.134   2.3310 -6.497343 3.865743 
1 1 1   23    9   39 o   37.318   0.7032   13.958   0.5247   13.730   0.7312   14.199   0.7533   37.005   0.9880   37.631   1.0009 -0.6259880 1.406402 
1 1 1   23    9   40 o   39.373   0.6658   15.540   0.5238   15.626   0.7577   15.461   0.7250   39.476   0.9597   39.271   0.9231 0.2046738 1.331540 
1 1 1   23    9   41 o   24.092   1.0309   5.9216   0.4791   5.5437   0.7751   6.1552   0.6095   23.438   1.6536   24.747   1.2314 -1.308764 2.061731 
1 1 1   23    9   42 o   28.520   0.7379   8.1767   0.4204   8.3170   0.5842   8.0260   0.6055   28.778   1.0150   28.263   1.0712 0.5146828 1.475705 
1 1 1   23    9   43 f   8.0481   1.9629   0.6069   0.3814   0.5209   0.5032   0.7228   0.5845   7.5374   2.6653   8.5587   2.8824 -1.021311 3.925789 
1 1 1   23    9   44 o   28.644   0.7053   8.2230   0.3915   8.1396   0.4946   8.3629   0.6406   28.470   0.8686   28.819   1.1114 -0.3489990 1.410574 
1 1 1   23    9   45 o   10.130   1.7004   1.1057   0.3397   1.1874   0.4873   1.0285   0.4738   10.501   2.3757   9.7593   2.4333 0.7416430 3.400745 
1 1 1   23    9   46 o   23.970   0.6884   5.7347   0.3253   5.4854   0.4219   6.1004   0.5111   23.346   0.9035   24.594   1.0390 -1.248665 1.376891 
1 1 1   23    9   47 f   23.696   0.6424   5.6453   0.3026   5.5552   0.4044   5.7599   0.4560   23.491   0.8608   23.901   0.9539 -0.4105511 1.284861 
1 1 1   23    9   48 o   22.860   0.5555   5.2562   0.2530   5.2062   0.3422   5.3164   0.3756   22.747   0.7522   22.974   0.8175 -0.2267590 1.110928 
1 1 1   23    9   49 o   6.7679   1.4950   0.4871   0.2241   0.5047   0.3035   0.4660   0.3324   6.8568   2.0534   6.6790   2.1735 0.1777749 2.990083 
1 1 1   23    9   50 o   11.652   0.8882   1.3814   0.2061   1.3038   0.2760   1.4791   0.3097   11.292   1.2222   12.012   1.2893 -0.7203121 1.776491 
1 1 1   23    9   51 o   21.241   0.5322   4.5803   0.2220   4.4321   0.3455   4.6846   0.2898   20.925   0.8255   21.557   0.6721 -0.6316986 1.064495 
1 1 1   23    9   52 o   5.4476   1.3727   0.2689   0.1895   0.4017   0.2933   0.1738   0.2482   6.1486   2.0417   4.7467   1.8355 1.401978 2.745438 
1 1 1   23    9   53 o   18.339   0.4407   3.4293   0.1546   3.2855   0.2565   3.5113   0.1938   18.006   0.7124   18.672   0.5189 -0.6665211 0.8813637 
1 1 1   23    9   54 o   5.3670   1.3314   0.2886   0.1821   0.1657   0.2532   0.4205   0.2622   4.6439   1.8391   6.0901   1.9258 -1.446191 2.662879 
1 1 1   23    9   55 o   6.4672   1.2696   0.4858   0.1719   0.5749   0.2448   0.3991   0.2414   7.0484   1.7440   5.8860   1.8455 1.162346 2.539174 
1 1 1   23    9   56 o   13.347   0.6103   1.8429   0.1628   1.8168   0.2253   1.8713   0.2354   13.255   0.8500   13.439   0.8758 -0.1838045 1.220510 
1 1 1   23    9   57 o   5.0478   1.1620   0.2835   0.1418   0.1550   0.1981   0.4186   0.2031   4.1695   1.6343   5.9261   1.6524 -1.756662 2.324036 
1 1 1   23    9   58 o   5.0644   1.0863   0.2933   0.1291   0.4461   0.1842   0.1454   0.1812   6.1365   1.5090   3.9923   1.5631 2.144186 2.172605 
1 1 1   23    9   59 f   3.3036   0.9844   0.0453   0.1139  -0.0264   0.1625   0.1145   0.1596   2.9591   1.3261   3.6481   1.4552 -0.6890285 1.968764 
1 1 1   23    9   60 o   3.3430   0.9563   0.0937   0.0991   0.0798   0.1438   0.1064   0.1369   3.2803   1.3537   3.4058   1.3511 -0.1255610 1.912596 
1 1 1   23    9   61 o   3.8143   0.9353   0.1772   0.0871   0.1813   0.1274   0.1736   0.1194   3.8465   1.3430   3.7822   1.3022 0.6426907E-01 1.870665 
1 1 1   23    9   62 o   2.9819   0.8263   0.0640   0.0774   0.1489   0.1107  -0.0173   0.1083   3.5601   1.2510   2.4037   1.0797 1.156467 1.652510 
1 1 1   23    9   63 o   4.4534   0.8263   0.2412   0.0746   0.2524   0.1008   0.2278   0.1108   4.6050   1.1068   4.3017   1.2273 0.3032322 1.652653 
1 1 1   23    9   64 o   4.2819   0.7826   0.2159   0.0675   0.1856   0.0904   0.2539   0.1014   3.9468   1.1029   4.6169   1.1105 -0.6701334 1.565143 
1 1 1   23    9   65 o   2.3636   0.7260   0.0018   0.0646  -0.0320   0.0877   0.0416   0.0953   2.0980   0.9541   2.6292   1.0947 -0.5312650 1.452093 
1 1 1   23    9   66 o   5.0800   0.6247   0.2855   0.0619   0.2962   0.0918   0.2766   0.0839   5.1142   0.9323   5.0459   0.8316 0.6830549E-01 1.249311 
1 1 1   23    9   67 o   5.0921   0.6491   0.2922   0.0640   0.2689   0.0948   0.3117   0.0868   4.8159   1.0154   5.3683   0.8089 -0.5523176 1.298208 
1 1 1   23    9   68 o   2.0601   0.6690  -0.0494   0.0624  -0.0758   0.0813  -0.0118   0.0972   1.8046   0.8515   2.3157   1.0319 -0.5110830 1.337907 
1 1 1   23    9   69 o   2.4505   0.6710   0.0443   0.0480   0.0817   0.0720   0.0146   0.0643   2.8033   1.0067   2.0976   0.8874 0.7056456 1.341930 
1 1 1   23   10    0 o   17.523   3.9122   3.8731   1.6991   3.8731   1.6991   3.8731   1.6991   17.523   5.5327   17.523   5.5327 0.000000 0.000000 
1 1 1   23   10    1 o  106.108   0.9626  112.652   2.0427  111.450   2.8814  113.866   2.8963  105.539   1.3651  106.677   1.3575 -1.138123 1.925201 
1 1 1   23   10    2 o  121.004   0.9597  146.501   2.3226  147.208   3.2985  145.806   3.2710  121.294   1.3597  120.715   1.3548 0.5790253 1.919482 
1 1 1   23   10    3 o   79.145   1.0680   62.603   1.6826   61.876   2.2656   63.498   2.5126   78.635   1.4406   79.654   1.5772 -1.019005 2.136079 
1 1 1   23   10    4 o   86.595   0.9842   75.023   1.7044   74.029   2.3939   76.044   2.4271   86.013   1.3916   87.176   1.3921 -1.162880 1.968353 
1 1 1   23   10    5 o  131.727   0.9619  173.592   2.5340  176.281   3.6139  170.990   3.5542  132.731   1.3614  130.724   1.3594 2.006989 1.923887 
1 1 1   23   10    6 o  101.694   0.9411  103.471   1.9140  102.893   2.6917  104.062   2.7223  101.407   1.3272  101.981   1.3347 -0.5740662 1.882246 
1 1 1   23   10    7 o  131.594   0.9557  173.235   2.5149  171.275   3.5153  175.291   3.5994  130.832   1.3435  132.356   1.3597 -1.524002 1.911484 
1 1 1   23   10    8 o   37.756   1.6161   14.281   1.2202   14.284   1.7095   14.278   1.7421   37.760   2.2636   37.751   2.3073 0.9330750E-02 3.232283 
1 1 1   23   10    9 o   96.508   0.9654   93.199   1.8590   93.209   2.7229   93.190   2.5442   96.510   1.4107   96.505   1.3182 0.5126953E-02 1.930709 
1 1 1   23   10   10 o   41.434   1.4347   17.220   1.1870   18.154   1.6670   16.261   1.6907   42.577   1.9576   40.292   2.0980 2.285221 2.869498 
1 1 1   23   10   11 o   48.132   1.3057   23.158   1.2514   22.802   1.6863   23.596   1.8669   47.723   1.7668   48.541   1.9230 -0.8182106 2.611435 
1 1 1   23   10   12 o   85.308   0.9191   72.835   1.5680   73.769   2.2088   71.886   2.2262   85.860   1.2863   84.756   1.3133 1.103874 1.838263 
1 1 1   23   10   13 o   22.205   2.4091   4.9204   1.0661   4.4494   1.4432   5.4862   1.5817   21.042   3.4293   23.367   3.3844 -2.324890 4.818118 
1 1 1   23   10   14 o   99.507   0.9387   99.015   1.8534   98.489   2.4682   99.694   2.8067   99.209   1.2439   99.805   1.4061 -0.5961533 1.877351 
1 1 1   23   10   15 o   31.901   1.7186   10.205   1.0962   10.408   1.5467   9.9998   1.5540   32.221   2.4001   31.580   2.4604 0.6406822 3.437159 
1 1 1   23   10   16 o  150.628   0.9960  227.079   3.0004  229.007   4.2640  225.189   4.2229  151.261   1.4095  149.995   1.4077 1.265930 1.992015 
1 1 1   23   10   17 o   95.456   0.9191   91.279   1.7520   93.059   2.4268   89.340   2.5319   96.431   1.2583   94.480   1.3399 1.951096 1.838119 
1 1 1   23   10   18 o   15.959   3.0188   2.6706   0.9824   2.8349   1.3225   2.4682   1.4675   16.445   4.0440   15.474   4.4832 0.9704094 6.037638 
1 1 1   23   10   19 o   84.950   0.8941   72.216   1.5190   70.935   2.1354   73.527   2.1611   84.187   1.2683   85.712   1.2607 -1.524513 1.788222 
1 1 1   23   10   20 o   33.942   1.6170   11.552   1.0959   10.697   1.5332   12.444   1.5671   32.656   2.3475   35.227   2.2243 -2.571014 3.233941 
1 1 1   23   10   21 f   57.866   1.0786   33.527   1.2482   33.073   1.7539   33.993   1.7767   57.469   1.5259   58.263   1.5247 -0.7938156 2.157120 
1 1 1   23   10   22 o   62.843   0.9072   39.517   1.1386   39.238   1.5669   39.830   1.6575   62.609   1.2513   63.077   1.3139 -0.4672050 1.814410 
1 1 1   23   10   23 o   38.365   1.2531   14.732   0.9609   14.108   1.3346   15.404   1.3848   37.521   1.7784   39.208   1.7659 -1.686966 2.506253 
1 1 1   23   10   24 f   99.114   0.8555   98.319   1.6956   99.449   2.4231   97.234   2.3735   99.672   1.2155   98.557   1.2041 1.115128 1.710977 
1 1 1   23   10   25 o   87.533   0.8247   76.607   1.4428   79.579   2.0841   73.872   1.9995   89.161   1.1687   85.905   1.1638 3.256119 1.649346 
1 1 1   23   10   26 o  134.054   0.9274  179.950   2.4863  178.663   3.5004  181.260   3.5320  133.570   1.3103  134.538   1.3126 -0.9671021 1.854716 
1 1 1   23   10   27 o   27.739   1.4436   7.7244   0.7988   7.7411   1.0914   7.7051   1.1722   27.775   1.9647   27.703   2.1156 0.7211685E-01 2.887191 
1 1 1   23   10   28 o   50.789   0.8871   25.815   0.8994   25.513   1.2311   26.160   1.3172   50.474   1.2196   51.105   1.2887 -0.6311722 1.774278 
1 1 1   23   10   29 o   54.876   0.8429   30.149   0.9236   29.973   1.2689   30.347   1.3469   54.708   1.1597   55.044   1.2235 -0.3360519 1.685773 
1 1 1   23   10   30 o   13.251   2.5645   1.8361   0.6985   1.7677   0.9624   1.9124   1.0154   12.999   3.5868   13.502   3.6663 -0.5033541 5.129013 
1 1 1   23   10   31 o   15.302   2.2769   2.4546   0.6732   2.3951   0.9160   2.5245   0.9928   15.110   3.1359   15.494   3.3020 -0.3837070 4.553817 
1 1 1   23   10   32 o   69.438   0.6856   48.298   0.9517   49.141   1.3335   47.423   1.3588   70.057   0.9517   68.819   0.9872 1.238548 1.371269 
1 1 1   23   10   33 o   33.100   0.9692   11.003   0.6399   11.208   0.8782   10.770   0.9343   33.434   1.3134   32.766   1.4257 0.6677933 1.938475 
1 1 1   23   10   34 o   38.458   0.8293   14.812   0.6340   14.714   0.8497   14.936   0.9523   38.318   1.1087   38.597   1.2337 -0.2784729 1.658675 
1 1 1   23   10   35 o   78.183   0.6191   61.192   0.9675   60.614   1.3442   61.813   1.3936   77.802   0.8639   78.564   0.8869 -0.7626266 1.238110 
1 1 1   23   10   36 o   55.478   0.6227   30.846   0.6905   31.522   0.9675   30.144   0.9857   56.100   0.8623   54.856   0.8985 1.243729 1.245303 
1 1 1   23   10   37 o   45.355   0.6395   20.556   0.5791   19.623   0.7920   21.628   0.8490   44.254   0.8949   46.457   0.9137 -2.203308 1.278930 
1 1 1   23   10   38 o   11.226   1.9885   1.3414   0.4462   1.4307   0.6180   1.2442   0.6450   11.615   2.7078   10.837   2.9129 0.7772732 3.977020 
1 1 1   23   10   39 o   46.558   0.5827   21.715   0.5424   21.498   0.7544   21.947   0.7802   46.319   0.8144   46.797   0.8336 -0.4784775 1.165414 
1 1 1   23   10   40 o   12.385   1.6853   1.6172   0.4020   1.5127   0.5694   1.7211   0.5676   11.959   2.4649   12.811   2.2989 -0.8521395 3.370583 
1 1 1   23   10   41 o   28.004   0.7350   7.8955   0.4107   8.1851   0.5688   7.5799   0.5936   28.547   0.9962   27.461   1.0809 1.086382 1.469936 
1 1 1   23   10   42 f   19.268   0.9516   3.7635   0.3647   3.9555   0.4989   3.5433   0.5344   19.809   1.2594   18.727   1.4268 1.081614 1.903110 
1 1 1   23   10   43 o   20.305   0.9167   4.2844   0.3585   4.7240   0.4645   3.6371   0.5636   21.662   1.0722   18.948   1.4873 2.713198 1.833491 
1 1 1   23   10   44 o   20.942   0.7602   4.4178   0.3171   4.3816   0.4284   4.4616   0.4715   20.855   1.0271   21.029   1.1210 -0.1745815 1.520373 
1 1 1   23   10   45 o   7.6964   1.6811   0.6220   0.2844   0.6008   0.3926   0.6454   0.4126   7.5707   2.3497   7.8222   2.4048 -0.2515378 3.362136 
1 1 1   23   10   46 o   24.080   0.6501   5.8463   0.3130   5.7331   0.4457   5.9564   0.4396   23.847   0.9345   24.313   0.9039 -0.4664097 1.300172 
1 1 1   23   10   47 o   29.740   0.5171   8.8992   0.3071   8.8790   0.4465   8.9172   0.4231   29.703   0.7516   29.777   0.7105 -0.7386398E-01 1.034295 
1 1 1   23   10   48 o   5.4223   1.5159   0.1974   0.2425   0.2112   0.3257   0.1802   0.3633   5.3913   2.0988   5.4532   2.1878 -0.6193590E-01 3.031719 
1 1 1   23   10   49 o   30.799   0.3976   9.5313   0.2448   9.5264   0.3416   9.5365   0.3510   30.792   0.5547   30.805   0.5697 -0.1232338E-01 0.7951358 
1 1 1   23   10   50 f   10.522   1.1100   1.2170   0.2167   0.9536   0.3347   1.4072   0.2844   9.3380   1.8582   11.707   1.2148 -2.368744 2.219998 
1 1 1   23   10   51 o   11.286   0.8884   1.3229   0.1973   1.2731   0.3039   1.3592   0.2595   11.066   1.3733   11.506   1.1276 -0.4399176 1.776898 
1 1 1   23   10   52 o   3.6675   1.1657  -0.0837   0.1783  -0.1033   0.2658  -0.0678   0.2403   3.7089   1.6774   3.6262   1.6191 0.8263826E-01 2.331317 
1 1 1   23   10   53 o   4.9536   1.2433   0.2492   0.1561   0.1927   0.2355   0.2934   0.2084   4.6940   1.7946   5.2133   1.7211 -0.5192814 2.486517 
1 1 1   23   10   54 o   6.8072   1.1056   0.5245   0.1475   0.4967   0.2077   0.5528   0.2096   6.6105   1.5887   7.0039   1.5379 -0.3933468 2.211110 
1 1 1   23   10   55 o   3.7869   1.1403  -0.0042   0.1632   0.1754   0.2277  -0.1940   0.2341   4.4649   1.7516   3.1089   1.4605 1.356014 2.280621 
1 1 1   23   10   56 o   18.514   0.4898   3.5226   0.1804   3.4785   0.2683   3.5590   0.2437   18.382   0.7297   18.646   0.6535 -0.2643738 0.9795151 
1 1 1   23   10   57 f   8.9034   0.7435   0.8630   0.1286   1.0703   0.1804   0.6488   0.1834   10.092   0.8937   7.7151   1.1884 2.376709 1.486914 
1 1 1   23   10   58 o   5.3717   1.0189   0.3466   0.1120   0.3662   0.1559   0.3257   0.1608   5.5484   1.4033   5.1949   1.4776 0.3535457 2.037820 
1 1 1   23   10   59 o   6.9360   0.6949   0.5283   0.0958   0.4857   0.1387   0.5673   0.1326   6.6276   1.0461   7.2443   0.9151 -0.6166444 1.389861 
1 1 1   23   10   60 o   3.0415   0.8891   0.0701   0.0884   0.0517   0.1290   0.0864   0.1214   2.9578   1.2545   3.1253   1.2602 -0.1675477 1.778212 
1 1 1   23   10   61 o   3.3340   0.8781   0.1214   0.0787   0.1359   0.1117   0.1071   0.1110   3.4527   1.2523   3.2153   1.2313 0.2373722 1.756245 
1 1 1   23   10   62 o   2.8665   0.8010   0.0639   0.0702   0.0155   0.0973   0.1165   0.1013   2.4755   1.0707   3.2576   1.1916 -0.7820773 1.602009 
1 1 1   23   10   63 o   5.8399   0.5134   0.3627   0.0586   0.2721   0.0803   0.4665   0.0859   5.0205   0.7993   6.6593   0.6447 -1.638748 1.026828 
1 1 1   23   10   64 o   5.9565   0.5221   0.3936   0.0593   0.4641   0.0787   0.3005   0.0904   6.6690   0.5898   5.2440   0.8618 1.424954 1.044276 
1 1 1   23   10   65 o   2.5754   0.7412   0.0459   0.0598   0.0352   0.0811   0.0585   0.0884   2.4517   1.0146   2.6991   1.0808 -0.2473514 1.482434 
1 1 1   23   10   66 o   2.2134   0.6914  -0.0071   0.0605  -0.0304   0.0889   0.0131   0.0826   2.1208   0.9634   2.3061   0.9919 -0.1853552 1.382769 
1 1 1   23   10   67 o   2.3604   0.6889   0.0320   0.0528   0.0402   0.0712   0.0219   0.0788   2.3949   0.9654   2.3259   0.9830 0.6898856E-01 1.377826 
1 1 1   23   10   68 o   5.1051   0.3687   0.2595   0.0350   0.2435   0.0418   0.2970   0.0640   4.8787   0.4284   5.3316   0.6001 -0.4529228 0.7373508 
1 1 1   23   11    0 o   90.216   1.1218   81.503   2.8604   81.503   2.8604   81.503   2.8604   90.216   1.5864   90.216   1.5864 0.000000 0.000000 
1 1 1   23   11    1 o   90.449   1.0875   81.648   1.9355   80.596   2.5131   83.182   3.0343   89.742   1.4002   91.156   1.6643 -1.414063 2.174976 
1 1 1   23   11    2 o   52.281   1.2186   27.369   1.2733   28.613   1.8072   26.142   1.7943   53.462   1.6902   51.099   1.7557 2.362858 2.437101 
1 1 1   23   11    3 o  119.009   0.9238  141.689   2.1985  139.565   3.0775  143.902   3.1420  118.099   1.3029  119.919   1.3100 -1.820412 1.847637 
1 1 1   23   11    4 o   94.799   0.9236   89.928   1.7512   90.361   2.4789   89.496   2.4742   95.027   1.3043   94.571   1.3081 0.4560318 1.847277 
1 1 1   23   11    5 o   51.546   1.2093   26.591   1.2464   27.195   1.7823   26.013   1.7437   52.119   1.7098   50.973   1.7105 1.145470 2.418508 
1 1 1   23   11    6 o   96.195   0.9151   92.579   1.7603   91.521   2.4645   93.681   2.5151   95.634   1.2885   96.756   1.2997 -1.121567 1.830161 
1 1 1   23   11    7 o   60.757   1.0646   36.932   1.2933   36.158   1.8055   37.747   1.8535   60.104   1.5020   61.410   1.5091 -1.306282 2.129186 
1 1 1   23   11    8 o  147.908   0.9649  218.900   2.8541  221.649   4.0728  216.247   4.0008  148.820   1.3683  146.996   1.3609 1.824066 1.929848 
1 1 1   23   11    9 o   60.390   1.0612   36.501   1.2817   36.143   1.8002   36.869   1.8252   60.090   1.4979   60.690   1.5037 -0.5998535 2.122480 
1 1 1   23   11   10 o   93.543   0.9428   87.600   1.7631   84.864   2.4974   90.319   2.4895   92.085   1.3560   95.000   1.3103 -2.915710 1.885640 
1 1 1   23   11   11 o   26.381   2.0076   6.9825   1.0591   6.8325   1.4837   7.1383   1.5123   26.092   2.8432   26.670   2.8352 -0.5778370 4.015242 
1 1 1   23   11   12 o   55.000   1.1083   30.324   1.2121   30.669   1.6344   29.901   1.8070   55.352   1.4763   54.648   1.6533 0.7042313 2.216509 
1 1 1   23   11   13 o   72.087   0.9419   51.878   1.3538   50.442   1.8333   53.600   2.0077   70.995   1.2912   73.180   1.3717 -2.185074 1.883812 
1 1 1   23   11   14 o   27.632   1.8526   7.5081   1.0135   6.3866   1.3319   9.0505   1.5620   25.229   2.6396   30.035   2.6003 -4.805645 3.705272 
1 1 1   23   11   15 o   61.921   1.0682   38.456   1.3166   37.626   1.9476   39.154   1.7866   61.301   1.5886   62.541   1.4284 -1.239876 2.136310 
1 1 1   23   11   16 o  149.545   0.9294  223.848   2.7795  224.022   3.9078  223.671   3.9541  149.605   1.3060  149.486   1.3226 0.1192780 1.858746 
1 1 1   23   11   17 o   88.972   0.8674   79.181   1.5429   77.468   2.1482   81.006   2.2173   87.978   1.2209   89.965   1.2323 -1.986214 1.734703 
1 1 1   23   11   18 o   62.463   1.0260   39.067   1.2814   38.932   1.8315   39.197   1.7935   62.356   1.4686   62.569   1.4332 -0.2135468 2.052046 
1 1 1   23   11   19 o   21.274   2.4780   4.6282   1.0242   5.3569   1.4775   3.9543   1.4209   23.072   3.2021   19.476   3.7828 3.595619 4.956077 
1 1 1   23   11   20 o   61.106   1.0382   37.353   1.2681   38.586   1.8306   36.217   1.7583   62.073   1.4746   60.139   1.4618 1.934910 2.076381 
1 1 1   23   11   21 o  100.203   0.9788  100.571   1.9575  100.026   2.8580  101.052   2.6867   99.943   1.4298  100.463   1.3372 -0.5201950 1.957624 
1 1 1   23   11   22 f  112.760   0.9577  127.321   2.1593  127.229   3.0824  127.410   3.0259  112.718   1.3673  112.802   1.3412 -0.8312225E-01 1.915330 
1 1 1   23   11   23 o   66.628   1.0777   44.568   1.4237   45.224   1.9006   43.728   2.1488   67.196   1.4142   66.059   1.6264 1.137276 2.155317 
1 1 1   23   11   24 o  134.603   0.9497  181.405   2.5527  182.356   3.7196  180.558   3.5097  134.931   1.3783  134.275   1.3069 0.6560822 1.899432 
1 1 1   23   11   25 o   28.673   1.4538   8.2708   0.8298   8.4537   1.1280   8.0551   1.2251   29.025   1.9431   28.321   2.1629 0.7040386 2.907547 
1 1 1   23   11   26 o   45.001   0.9801   20.277   0.8800   20.120   1.2022   20.459   1.2918   44.816   1.3412   45.186   1.4294 -0.3705750 1.960126 
1 1 1   23   11   27 o   67.699   0.7914   45.859   1.0701   45.284   1.4711   46.506   1.5595   67.250   1.0938   68.147   1.1442 -0.8969498 1.582886 
1 1 1   23   11   28 f   55.063   0.9852   30.336   1.0821   31.047   1.5962   29.732   1.4721   55.655   1.4340   54.470   1.3513 1.184669 1.970357 
1 1 1   23   11   29 o   36.387   0.9845   13.219   0.7149   12.482   0.9726   14.085   1.0544   35.289   1.3781   37.485   1.4064 -2.196297 1.969047 
1 1 1   23   11   30 o   21.278   1.4691   4.5347   0.6234   4.0926   0.8537   5.0398   0.9125   20.170   2.1164   22.387   2.0381 -2.217424 2.938167 
1 1 1   23   11   31 o   67.375   0.6743   45.457   0.9086   45.219   1.2865   45.695   1.2834   67.198   0.9573   67.552   0.9499 -0.3534851 1.348607 
1 1 1   23   11   32 o   16.122   1.7930   2.6809   0.5609   2.8620   0.7675   2.4733   0.8218   16.845   2.2783   15.399   2.7692 1.446256 3.585920 
1 1 1   23   11   33 o   49.251   0.6956   24.206   0.6810   23.504   0.9084   25.106   1.0291   48.443   0.9376   50.059   1.0279 -1.615807 1.391272 
1 1 1   23   11   34 o   63.176   0.6117   39.976   0.7727   40.225   1.0842   39.720   1.1016   63.376   0.8554   62.976   0.8746 0.4005470 1.223365 
1 1 1   23   11   35 o   45.157   0.6884   20.416   0.6176   20.261   0.8253   20.613   0.9309   44.968   0.9177   45.346   1.0265 -0.3778610 1.376880 
1 1 1   23   11   36 o   42.468   0.6544   18.094   0.5547   18.364   0.7638   17.792   0.8069   42.807   0.8921   42.129   0.9577 0.6788826 1.308823 
1 1 1   23   11   37 o   35.305   0.6917   12.505   0.4876   12.578   0.6713   12.423   0.7093   35.418   0.9477   35.192   1.0078 0.2257843 1.383395 
1 1 1   23   11   38 o   17.951   1.1521   3.2486   0.4109   3.2343   0.5500   3.2667   0.6183   17.915   1.5349   17.987   1.7186 -0.7199669E-01 2.304263 
1 1 1   23   11   39 o   24.850   0.8328   6.2156   0.4133   6.3796   0.5750   6.0403   0.5946   25.193   1.1412   24.506   1.2132 0.6871319 1.665556 
1 1 1   23   11   40 o   15.692   1.3941   2.4341   0.4268   2.8395   0.7028   2.1973   0.5371   16.677   2.1071   14.708   1.8260 1.968867 2.788258 
1 1 1   23   11   41 o   24.480   0.7601   6.0620   0.3698   6.7387   0.5182   5.3592   0.5280   25.890   1.0007   23.070   1.1444 2.820383 1.520236 
1 1 1   23   11   42 o   12.390   1.2893   1.5555   0.3183   1.4124   0.4295   1.7300   0.4741   11.762   1.8257   13.018   1.8211 -1.255913 2.578687 
1 1 1   23   11   43 o   33.296   0.5397   11.174   0.3555   11.426   0.4724   10.845   0.5398   33.741   0.7000   32.850   0.8216 0.8903275 1.079394 
1 1 1   23   11   44 o   18.008   0.8394   3.2793   0.2972   3.2706   0.3862   3.2918   0.4653   17.998   1.0729   18.017   1.2912 -0.1967430E-01 1.678825 
1 1 1   23   11   45 o   13.373   0.9430   1.8095   0.2515   1.6818   0.3410   1.9621   0.3726   12.859   1.3257   13.886   1.3415 -1.027588 1.886078 
1 1 1   23   11   46 o   11.784   0.9781   1.4136   0.2299   1.3246   0.3121   1.5191   0.3400   11.383   1.3711   12.185   1.3953 -0.8020678 1.956188 
1 1 1   23   11   47 o   20.400   0.5753   4.1976   0.2345   4.1503   0.3249   4.2490   0.3389   20.283   0.8010   20.517   0.8260 -0.2341595 1.150571 
1 1 1   23   11   48 o   5.5602   1.5227   0.2396   0.2397   0.2244   0.3668   0.2510   0.3168   5.6148   2.2167   5.5055   2.0882 0.1093063 3.045366 
1 1 1   23   11   49 o   25.814   0.4530   6.7130   0.2327   6.7021   0.3135   6.7263   0.3472   25.800   0.6075   25.827   0.6721 -0.2688789E-01 0.9059912 
1 1 1   23   11   50 o   6.5196   1.3087   0.4717   0.1829   0.3484   0.2650   0.5838   0.2527   5.7736   1.9409   7.2656   1.7561 -1.492044 2.617422 
1 1 1   23   11   51 o   8.6183   1.1630   0.8482   0.1906   0.6067   0.2889   1.0346   0.2537   7.2852   1.9455   9.9515   1.2749 -2.666282 2.326000 
1 1 1   23   11   52 o   7.3452   1.1561   0.5934   0.1730   0.8627   0.2542   0.3610   0.2362   8.9971   1.4127   5.6932   1.8305 3.303942 2.312251 
1 1 1   23   11   53 o   10.351   0.7406   1.1231   0.1521   1.0654   0.2260   1.1709   0.2056   10.075   1.1214   10.626   0.9676 -0.5514135 1.481134 
1 1 1   23   11   54 o   3.4136   1.0596  -0.0175   0.1419   0.0483   0.1926  -0.0957   0.2098   3.6284   1.5357   3.1989   1.4605 0.4294543 2.119283 
1 1 1   23   11   55 o   3.1661   0.9592  -0.0215   0.1157  -0.1469   0.1604   0.1146   0.1670   2.5560   1.2030   3.7762   1.4942 -1.220177 1.918330 
1 1 1   23   11   56 o   8.5162   0.7837   0.7872   0.1322   0.8854   0.1847   0.6840   0.1893   9.1154   1.0134   7.9170   1.1958 1.198428 1.567446 
1 1 1   23   11   57 o   3.3449   0.9915   0.0571   0.1131   0.1036   0.1587   0.0091   0.1611   3.5827   1.4423   3.1070   1.3608 0.4757402 1.982963 
1 1 1   23   11   58 o   2.8748   0.8888   0.0106   0.0975   0.0338   0.1386  -0.0121   0.1373   2.9937   1.2859   2.7559   1.2273 0.2377949 1.777604 
1 1 1   23   11   59 o   2.9700   0.8888   0.0533   0.0912   0.0568   0.1316   0.0501   0.1264   3.0069   1.2708   2.9331   1.2429 0.7384706E-01 1.777559 
1 1 1   23   11   60 o   4.9552   0.8065   0.2964   0.0787   0.2494   0.1137   0.3396   0.1090   4.5007   1.2291   5.4098   1.0445 -0.9090753 1.612999 
1 1 1   23   11   61 o   6.7401   0.4719   0.4782   0.0633   0.4157   0.0872   0.5476   0.0919   6.2606   0.6966   7.2195   0.6367 -0.9589000 0.9437280 
1 1 1   23   11   62 o   2.1248   0.6865  -0.0433   0.0664  -0.0113   0.0927  -0.0770   0.0951   2.2692   1.0097   1.9804   0.9304 0.2888607 1.373055 
1 1 1   23   11   63 o   2.2542   0.7064  -0.0158   0.0647  -0.0589   0.0917   0.0270   0.0913   2.0172   0.9385   2.4912   1.0560 -0.4740570 1.412793 
1 1 1   23   11   64 o   2.5135   0.7128   0.0381   0.0572   0.0852   0.0809  -0.0089   0.0808   2.8848   1.0638   2.1423   0.9490 0.7424507 1.425557 
1 1 1   23   11   65 o   2.8270   0.7588   0.0734   0.0604   0.0415   0.0840   0.1075   0.0869   2.5276   1.0376   3.1263   1.1074 -0.5987639 1.517583 
1 1 1   23   11   66 o   3.7788   0.6799   0.1569   0.0523   0.1065   0.0679   0.2299   0.0818   3.0708   0.9811   4.4868   0.9415 -1.416003 1.359766 
1 1 1   23   11   67 o   2.3836   0.6829   0.0343   0.0518   0.0063   0.0727   0.0630   0.0737   2.1425   0.9261   2.6248   1.0040 -0.4822948 1.365878 
1 1 1   23   11   68 o   1.9784   0.6227  -0.0128   0.0489  -0.0149   0.0631  -0.0096   0.0774   1.8620   0.8305   2.0948   0.9282 -0.2328519 1.245467 
1 1 1   23   12    0 o   37.833   1.4897   14.460   1.5837   14.460   1.5837   14.460   1.5837   37.833   2.1067   37.833   2.1067 0.000000 0.000000 
1 1 1   23   12    1 o  153.112   0.9751  234.556   2.9853  237.971   4.2783  231.316   4.1675  154.197   1.3873  152.027   1.3707 2.169586 1.950184 
1 1 1   23   12    2 o   94.926   0.9678   90.074   1.8203   89.381   2.4105   90.993   2.7767   94.507   1.2753   95.345   1.4561 -0.8374481 1.935648 
1 1 1   23   12    3 o   90.911   0.9402   82.822   1.7048   81.130   2.4915   84.311   2.3378   90.034   1.3836   91.788   1.2735 -1.753990 1.880462 
1 1 1   23   12    4 o  115.772   0.8916  134.127   2.0643  133.890   2.9178  134.364   2.9210  115.669   1.2613  115.874   1.2604 -0.2046814 1.783108 
1 1 1   23   12    5 f   75.464   0.9638   56.845   1.4502   55.176   1.9638   58.847   2.1508   74.251   1.3224   76.677   1.4025 -2.426033 1.927606 
1 1 1   23   12    6 o   95.654   0.8811   91.557   1.6855   91.080   2.3705   92.044   2.3970   95.402   1.2424   95.905   1.2497 -0.5033188 1.762132 
1 1 1   23   12    7 o   82.604   0.8972   68.284   1.4822   68.201   2.0850   68.369   2.1073   82.553   1.2628   82.654   1.2748 -0.1008224 1.794393 
1 1 1   23   12    8 o   27.582   1.9346   7.6697   1.0622   7.0883   1.5369   8.2015   1.4698   26.571   2.8920   28.593   2.5703 -2.022360 3.869104 
1 1 1   23   12    9 f   21.666   2.3684   4.7846   0.9985   4.1614   1.3876   5.4536   1.4378   20.032   3.5938   23.299   3.0856 -3.266226 4.736702 
1 1 1   23   12   10 o   62.415   0.9600   38.995   1.1982   39.077   1.6803   38.910   1.7092   62.483   1.3446   62.348   1.3707 0.1347351 1.920093 
1 1 1   23   12   11 o  177.983   1.0802  317.145   3.8450  320.520   5.4646  313.835   5.4113  178.921   1.5271  177.046   1.5282 1.875641 2.160419 
1 1 1   23   12   12 o   93.357   0.9237   87.391   1.7077   86.118   2.5946   88.363   2.2682   92.750   1.3987   93.964   1.2070 -1.214058 1.847454 
1 1 1   23   12   13 o   79.636   0.8761   63.410   1.3944   65.084   2.0196   61.886   1.9276   80.639   1.2523   78.634   1.2256 2.004288 1.752261 
1 1 1   23   12   14 o   23.643   2.1931   5.7332   1.0158   6.4582   1.3678   4.8415   1.5169   25.359   2.6969   21.926   3.4590 3.432562 4.386124 
1 1 1   23   12   15 o   92.303   0.9089   85.212   1.6771   87.592   2.4188   83.009   2.3273   93.543   1.2929   91.064   1.2778 2.478676 1.817793 
1 1 1   23   12   16 o   78.486   0.9385   61.660   1.4718   61.895   2.1302   61.445   2.0359   78.628   1.3546   78.345   1.2993 0.2828217 1.877019 
1 1 1   23   12   17 o   36.435   1.3971   13.316   1.0167   14.150   1.4428   12.493   1.4330   37.571   1.9202   35.298   2.0298 2.272820 2.794102 
1 1 1   23   12   18 f   32.642   1.4960   10.685   0.9705   10.663   1.3012   10.713   1.4570   32.609   1.9951   32.675   2.2296 -0.6565094E-01 2.991941 
1 1 1   23   12   19 o   44.151   1.1644   19.558   1.0259   19.976   1.4132   19.092   1.4916   44.654   1.5824   43.648   1.7087 1.006153 2.328853 
1 1 1   23   12   20 o   20.981   2.3113   4.4224   0.9681   4.1252   1.3244   4.7635   1.4187   20.227   3.2738   21.736   3.2635 -1.509123 4.622562 
1 1 1   23   12   21 o   62.339   0.9914   38.827   1.2308   37.919   1.6575   39.943   1.8376   61.532   1.3469   63.145   1.4551 -1.612907 1.982777 
1 1 1   23   12   22 o   47.912   1.0490   22.967   1.0040   22.338   1.3812   23.671   1.4621   47.218   1.4625   48.605   1.5041 -1.386543 2.097945 
1 1 1   23   12   23 o   8.8897   2.5429  -0.0533   0.7851   1.0103   1.1033  -1.1440   1.1173   10.915   3.9379   6.8650   3.2185 4.049558 5.085820 
1 1 1   23   12   24 o   72.525   0.8338   52.649   1.2088   51.930   1.6802   53.421   1.7406   72.012   1.1666   73.037   1.1916 -1.024742 1.667560 
1 1 1   23   12   25 o   86.134   0.8794   74.287   1.5142   75.178   2.1812   73.458   2.1037   86.630   1.2589   85.637   1.2283 0.9930038 1.758824 
1 1 1   23   12   26 o   66.366   0.8706   44.200   1.1431   44.676   1.5141   43.569   1.7431   66.791   1.1334   65.941   1.3217 0.8499069 1.741152 
1 1 1   23   12   27 o   8.6916   2.4027   0.3019   0.6502   0.9309   0.9113  -0.3505   0.9280   10.197   3.5887   7.1860   3.1959 3.011123 4.805491 
1 1 1   23   12   28 o   70.932   0.6785   50.378   0.9622   50.459   1.3414   50.293   1.3809   70.992   0.9448   70.872   0.9742 0.1198502 1.357083 
1 1 1   23   12   29 o   29.030   1.1010   8.4548   0.6384   9.0561   0.9137   7.8813   0.8923   30.041   1.5209   28.020   1.5923 2.020889 2.201913 
1 1 1   23   12   30 o   56.803   0.6835   32.320   0.7760   33.807   1.1021   30.858   1.0928   58.101   0.9484   55.505   0.9844 2.595383 1.366970 
1 1 1   23   12   31 o   13.201   2.0756   1.8547   0.5466   2.2943   0.7415   1.3313   0.8090   15.067   2.4608   11.334   3.3433 3.732252 4.151272 
1 1 1   23   12   32 o   43.123   0.7474   18.633   0.6445   18.373   0.9047   18.902   0.9184   42.817   1.0565   43.428   1.0574 -0.6113510 1.494736 
1 1 1   23   12   33 o   11.788   2.0583   1.5047   0.4934   1.9148   0.6692   1.0160   0.7304   13.522   2.5673   10.054   3.2179 3.468664 4.116513 
1 1 1   23   12   34 o   9.7737   2.1514   0.9369   0.4738   0.6485   0.6386   1.2900   0.7067   8.4920   3.0026   11.056   3.0821 -2.563548 4.302886 
1 1 1   23   12   35 o   28.053   0.8599   7.8990   0.4794   7.8640   0.6421   7.9431   0.7206   27.989   1.1470   28.117   1.2814 -0.1271725 1.719757 
1 1 1   23   12   36 o   31.207   0.7455   9.8008   0.4632   10.114   0.6318   9.4374   0.6811   31.753   0.9948   30.661   1.1106 1.091415 1.491037 
1 1 1   23   12   37 o   25.430   0.8277   6.4946   0.4184   6.4583   0.5612   6.5401   0.6280   25.357   1.1065   25.504   1.2312 -0.1467228 1.655358 
1 1 1   23   12   38 o   28.082   0.7200   7.9712   0.4013   8.4303   0.5455   7.4297   0.5925   28.978   0.9413   27.186   1.0896 1.792021 1.439916 
1 1 1   23   12   39 o   18.705   1.1762   3.6125   0.4238   3.2843   0.6815   3.8194   0.5411   17.961   1.8972   19.449   1.3910 -1.487911 2.352476 
1 1 1   23   12   40 o   30.111   0.6026   9.1154   0.3622   9.3102   0.4999   8.9003   0.5254   30.454   0.8208   29.767   0.8826 0.6868668 1.205252 
1 1 1   23   12   41 o   12.284   1.2790   1.5432   0.3135   1.5532   0.4301   1.5318   0.4580   12.336   1.7431   12.232   1.8721 0.1043167 2.557933 
1 1 1   23   12   42 o   9.6458   1.6443   1.0376   0.3078   1.1452   0.3857   0.8488   0.5110   10.397   1.9271   8.8945   2.6649 1.502742 3.288638 
1 1 1   23   12   43 o   21.137   0.6658   4.5335   0.2787   4.7633   0.3747   4.2492   0.4168   21.754   0.8613   20.520   1.0156 1.233353 1.331676 
1 1 1   23   12   44 o   21.695   0.6112   4.7229   0.2623   4.6109   0.3443   4.8776   0.4048   21.402   0.8044   21.989   0.9205 -0.5874271 1.222436 
1 1 1   23   12   45 o   15.095   0.7733   2.3197   0.2318   2.3764   0.3122   2.2501   0.3461   15.316   1.0192   14.874   1.1634 0.4415636 1.546686 
1 1 1   23   12   46 o   18.086   0.6171   3.3085   0.2217   3.3242   0.2974   3.2890   0.3327   18.146   0.8194   18.026   0.9228 0.1193333 1.234134 
1 1 1   23   12   47 o   10.888   0.9473   1.2232   0.2051   1.0710   0.2882   1.3794   0.2921   10.182   1.4153   11.594   1.2595 -1.412077 1.894583 
1 1 1   23   12   48 o   7.7194   1.2385   0.6490   0.1869   0.5701   0.2545   0.7413   0.2754   7.1988   1.7760   8.2399   1.7265 -1.041059 2.476900 
1 1 1   23   12   49 o   12.489   0.8080   1.6065   0.2017   1.6295   0.2809   1.5820   0.2897   12.590   1.1156   12.388   1.1693 0.2015781 1.616097 
1 1 1   23   12   50 o   14.493   0.7153   2.1154   0.2050   1.8451   0.2669   2.5047   0.3202   13.394   0.9962   15.592   1.0269 -2.198201 1.430693 
1 1 1   23   12   51 o   10.607   0.9280   1.2198   0.1911   0.9580   0.2815   1.4437   0.2603   9.4396   1.4910   11.775   1.1054 -2.335571 1.856081 
1 1 1   23   12   52 o   7.7496   1.0581   0.6638   0.1600   0.5186   0.2202   0.8262   0.2329   6.7171   1.6492   8.7820   1.3262 -2.064864 2.116257 
1 1 1   23   12   53 o   11.989   0.5759   1.4813   0.1378   1.5139   0.2023   1.4532   0.1882   12.101   0.8360   11.876   0.7923 0.2255325 1.151802 
1 1 1   23   12   54 o   2.9299   0.9383  -0.0655   0.1187  -0.0180   0.1734  -0.1074   0.1629   3.1494   1.3933   2.7103   1.2570 0.4390430 1.876524 
1 1 1   23   12   55 o   8.8845   0.5592   0.8090   0.0981   0.7493   0.1271   0.8967   0.1541   8.5040   0.7475   9.2650   0.8319 -0.7609558 1.118363 
1 1 1   23   12   56 o   8.1258   0.3555   0.6493   0.0469   0.6327   0.0525   0.7152   0.1048   7.9210   0.3313   8.3307   0.6291 -0.4096227 0.7110028 
1 1 1   23   12   57 o   4.0270   0.9872   0.1908   0.0972   0.1920   0.1348   0.1895   0.1402   4.0354   1.3839   4.0185   1.4082 0.1687717E-01 1.974394 
1 1 1   23   12   58 o   2.8701   0.8623   0.0293   0.0904   0.1028   0.1258  -0.0490   0.1298   3.2607   1.2949   2.4795   1.1390 0.7812088 1.724542 
1 1 1   23   12   59 o   2.9950   0.8715   0.0698   0.0840   0.0681   0.1215   0.0715   0.1163   3.0011   1.2420   2.9889   1.2229 0.1219273E-01 1.742961 
1 1 1   23   12   60 o   3.7153   0.8615   0.1659   0.0738   0.1672   0.1049   0.1648   0.1039   3.7266   1.2213   3.7040   1.2154 0.2261996E-01 1.722961 
1 1 1   23   12   61 o   2.4062   0.7445  -0.0030   0.0700  -0.0503   0.1004   0.0419   0.0978   2.1605   0.9961   2.6520   1.1067 -0.4915283 1.488955 
1 1 1   23   12   62 o   2.5969   0.7620   0.0400   0.0652   0.0252   0.0901   0.0562   0.0945   2.4666   1.0475   2.7273   1.1069 -0.2606866 1.523906 
1 1 1   23   12   63 o   4.3012   0.6293   0.2076   0.0533   0.1614   0.0747   0.2557   0.0762   3.7287   0.9860   4.8737   0.7821 -1.145024 1.258554 
1 1 1   23   12   64 o   2.0952   0.6447  -0.0218   0.0547  -0.0945   0.0785   0.0469   0.0763   1.6890   0.8101   2.5014   1.0031 -0.8123862 1.289403 
1 1 1   23   12   65 o   5.5225   0.2964   0.3134   0.0324   0.2981   0.0487   0.3254   0.0433   5.3919   0.4521   5.6530   0.3834 -0.2610655 0.5927261 
1 1 1   23   12   66 o   3.5470   0.6247   0.1460   0.0450   0.1780   0.0609   0.1077   0.0666   4.0103   0.7874   3.0836   0.9701 0.9266829 1.249422 
1 1 1   23   12   67 o   2.4560   0.6531   0.0483   0.0460   0.0087   0.0646   0.0890   0.0655   2.0553   0.8802   2.8567   0.9652 -0.8013599 1.306283 
1 1 1   23   13    0 o   11.340   3.7601   1.9003   1.3417   1.9003   1.3417   1.9003   1.3417   11.340   5.3176   11.340   5.3176 0.000000 0.000000 
1 1 1   23   13    1 o   68.728   1.1116   47.397   1.4992   47.822   1.9457   46.776   2.3520   69.117   1.4075   68.339   1.7208 0.7780685 2.223145 
1 1 1   23   13    2 o   78.119   0.9212   61.077   1.4345   61.043   1.9509   61.117   2.1165   78.098   1.2490   78.140   1.3543 -0.4190063E-01 1.842311 
1 1 1   23   13    3 o   78.747   0.8760   62.020   1.3791   63.793   1.9813   60.354   1.9209   79.837   1.2408   77.656   1.2368 2.181610 1.751917 
1 1 1   23   13    4 o  105.998   0.8576  112.448   1.8181  113.266   2.5702  111.628   2.5721  106.384   1.2080  105.612   1.2177 0.7726364 1.715254 
1 1 1   23   13    5 o   78.873   0.8752   62.260   1.3806   63.016   1.9575   61.513   1.9473   79.349   1.2335   78.397   1.2420 0.9521103 1.750419 
1 1 1   23   13    6 o   74.125   0.9249   55.031   1.3681   55.506   1.8766   54.493   1.9987   74.469   1.2600   73.781   1.3545 0.6877518 1.849879 
1 1 1   23   13    7 o  110.174   1.2719  122.042   2.6253  120.358   4.5882  122.862   3.2011  109.571   2.0937  110.777   1.4448 -1.206116 2.543855 
1 1 1   23   13    8 o  102.777   1.0191  105.421   2.0261  107.079   3.3299  104.447   2.5531  103.401   1.6102  102.153   1.2497 1.248047 2.038245 
1 1 1   23   13    9 o   17.219   2.8824   3.1162   0.9784   2.9752   1.3927   3.2535   1.3747   16.830   4.1566   17.608   3.9945 -0.7779922 5.764866 
1 1 1   23   13   10 o   78.097   0.9025   61.028   1.4088   61.704   2.0333   60.403   1.9538   78.512   1.2949   77.682   1.2576 0.8300247 1.805065 
1 1 1   23   13   11 o   83.931   0.9450   70.457   1.5801   71.258   2.3456   69.791   2.1381   84.363   1.3902   83.498   1.2803 0.8650742 1.889921 
1 1 1   23   13   12 o   14.287   3.0930   2.0697   0.9770   2.4305   1.3480   1.6705   1.4181   15.278   4.2559   13.296   4.4894 1.981224 6.186060 
1 1 1   23   13   13 o  107.848   0.9298  116.393   2.0045  117.985   2.8880  114.914   2.7844  108.557   1.3302  107.138   1.2994 1.419128 1.859554 
1 1 1   23   13   14 o   17.383   2.9892   3.1348   1.0129   2.9543   1.3001   3.4136   1.6159   16.767   3.9393   18.000   4.4969 -1.232616 5.978366 
1 1 1   23   13   15 f   42.020   1.2794   17.612   1.0671   17.035   1.4144   18.373   1.6258   41.230   1.7152   42.809   1.8989 -1.578697 2.558863 
1 1 1   23   13   16 o   39.854   1.3024   16.074   1.0259   17.151   1.3796   14.741   1.5344   41.371   1.6674   38.337   2.0012 3.033623 2.604792 
1 1 1   23   13   17 f   40.949   1.2428   16.874   1.0093   17.354   1.3537   16.273   1.5144   41.615   1.6265   40.284   1.8796 1.331429 2.485662 
1 1 1   23   13   18 o   80.169   0.8802   64.254   1.4067   63.182   1.9058   65.537   2.0849   79.440   1.1995   80.899   1.2886 -1.459587 1.760492 
1 1 1   23   13   19 o   73.173   0.8009   53.618   1.1717   54.507   1.6474   52.708   1.6670   73.789   1.1163   72.558   1.1487 1.230568 1.601777 
1 1 1   23   13   20 o   32.569   1.2474   10.644   0.8107   10.731   1.1126   10.546   1.1838   32.714   1.7004   32.423   1.8256 0.2907257 2.494828 
1 1 1   23   13   21 o   32.883   1.1738   10.842   0.7715   10.814   1.0720   10.872   1.1112   32.840   1.6321   32.925   1.6875 -0.8501434E-01 2.347639 
1 1 1   23   13   22 o  114.848   0.7829  132.030   1.7949  131.374   2.4627  132.774   2.6216  114.548   1.0750  115.148   1.1384 -0.6002274 1.565710 
1 1 1   23   13   23 o   65.107   0.7777   42.443   1.0127   43.015   1.4400   41.884   1.4244   65.542   1.0985   64.673   1.1013 0.8683472 1.555488 
1 1 1   23   13   24 o   54.014   0.8687   29.233   0.9382   29.584   1.3171   28.872   1.3367   54.344   1.2118   53.683   1.2450 0.6606407 1.737370 
1 1 1   23   13   25 o   71.029   0.7369   50.511   1.0467   49.825   1.4678   51.221   1.4930   70.539   1.0405   71.519   1.0438 -0.9805374 1.473780 
1 1 1   23   13   26 o   53.016   0.7949   28.257   0.8365   29.044   1.1252   27.283   1.2507   53.852   1.0447   52.181   1.1984 1.670753 1.589878 
1 1 1   23   13   27 o   22.655   1.5455   5.1731   0.6999   5.2903   0.9816   5.0519   0.9982   22.919   2.1414   22.390   2.2290 0.5289497 3.090969 
1 1 1   23   13   28 o   16.101   2.1446   2.7161   0.6651   2.7618   0.9310   2.6686   0.9503   16.251   2.9753   15.950   3.0894 0.3009167 4.289158 
1 1 1   23   13   29 o   35.674   1.0278   12.821   0.7302   12.123   1.0646   13.442   1.0034   34.746   1.5320   36.602   1.3707 -1.855984 2.055647 
1 1 1   23   13   30 o   42.879   0.7388   18.395   0.6327   17.852   0.8688   19.009   0.9234   42.207   1.0292   43.551   1.0601 -1.343872 1.477523 
1 1 1   23   13   31 o   30.837   0.8976   9.5679   0.5516   9.8817   0.7562   9.2111   0.8063   31.384   1.2048   30.289   1.3310 1.094419 1.795297 
1 1 1   23   13   32 o   47.543   0.6545   22.655   0.6194   22.673   0.8366   22.634   0.9216   47.568   0.8793   47.517   0.9697 0.5110550E-01 1.309043 
1 1 1   23   13   33 o   9.9838   2.1088   1.0364   0.4629   1.2807   0.6349   0.7592   0.6764   10.985   2.8615   8.9825   3.0985 2.002721 4.217673 
1 1 1   23   13   34 o   32.321   0.7543   10.495   0.4865   10.670   0.6686   10.298   0.7091   32.612   1.0250   32.030   1.1070 0.5818901 1.508666 
1 1 1   23   13   35 o   17.673   1.1909   3.1880   0.4153   3.4242   0.5577   2.8940   0.6222   18.432   1.5129   16.913   1.8395 1.518747 2.381711 
1 1 1   23   13   36 o   28.756   0.7657   8.2932   0.4335   8.2173   0.5641   8.4026   0.6775   28.608   0.9859   28.905   1.1719 -0.2967739 1.531421 
1 1 1   23   13   37 o   32.728   0.6346   10.751   0.4128   10.741   0.5538   10.764   0.6193   32.717   0.8463   32.738   0.9459 -0.2075195E-01 1.269201 
1 1 1   23   13   38 o   30.248   0.6302   9.1546   0.3793   8.8744   0.5077   9.5083   0.5705   29.732   0.8539   30.764   0.9272 -1.032766 1.260464 
1 1 1   23   13   39 o   38.581   0.5205   14.944   0.4009   15.082   0.5523   14.790   0.5829   38.773   0.7123   38.388   0.7593 0.3850517 1.041067 
1 1 1   23   13   40 o   17.626   0.8781   3.1540   0.3071   3.2501   0.4131   3.0354   0.4591   17.941   1.1513   17.311   1.3261 0.6298256 1.756133 
1 1 1   23   13   41 f   36.865   0.4823   13.660   0.3541   13.830   0.4808   13.457   0.5235   37.124   0.6475   36.606   0.7151 0.5180054 0.9646804 
1 1 1   23   13   42 o   11.878   1.1140   1.4508   0.2611   1.4900   0.3453   1.3983   0.3990   12.091   1.4279   11.665   1.7103 0.4255915 2.228008 
1 1 1   23   13   43 o   17.397   0.6969   3.0373   0.2406   2.8893   0.3181   3.2352   0.3679   16.914   0.9403   17.880   1.0287 -0.9663544 1.393710 
1 1 1   23   13   44 o   6.2536   1.4465   0.3946   0.2209   0.5665   0.2961   0.1791   0.3316   7.2201   1.9885   5.2870   2.1012 1.933058 2.892946 
1 1 1   23   13   45 o   20.723   0.5481   4.3559   0.2236   4.4716   0.2937   4.1966   0.3448   21.070   0.6970   20.377   0.8461 0.6929111 1.096263 
1 1 1   23   13   46 o   14.202   0.7251   2.0606   0.2047   2.1254   0.2777   1.9835   0.3030   14.463   0.9602   13.941   1.0867 0.5220938 1.450138 
1 1 1   23   13   47 o   19.753   0.5013   3.9453   0.1967   3.9787   0.2639   3.9036   0.2950   19.859   0.6643   19.647   0.7509 0.2122955 1.002551 
1 1 1   23   13   48 o   11.741   0.7491   1.4108   0.1743   1.3790   0.2305   1.4534   0.2665   11.606   0.9931   11.877   1.1218 -0.2710295 1.498231 
1 1 1   23   13   49 o   12.830   0.6837   1.7271   0.1687   1.8385   0.2155   1.5512   0.2708   13.429   0.8025   12.231   1.1072 1.198640 1.367427 
1 1 1   23   13   50 o   6.3052   1.2449   0.4573   0.1637   0.4998   0.2247   0.4093   0.2389   6.6217   1.6909   5.9887   1.8277 0.6330051 2.489865 
1 1 1   23   13   51 o   9.9701   0.7555   1.0398   0.1505   0.9983   0.2066   1.0866   0.2196   9.7631   1.0582   10.177   1.0787 -0.4139919 1.511099 
1 1 1   23   13   52 o   3.9954   1.1776   0.0679   0.1593  -0.0289   0.2159   0.1833   0.2358   3.4693   1.5423   4.5216   1.7798 -1.052327 2.355109 
1 1 1   23   13   53 o   9.8025   0.6003   1.0118   0.1162   0.8584   0.1678   1.1531   0.1610   9.0426   0.9277   10.562   0.7622 -1.519701 1.200695 
1 1 1   23   13   54 o   7.4499   0.7287   0.5962   0.1077   0.5700   0.1602   0.6178   0.1455   7.2644   1.1026   7.6354   0.9530 -0.3709264 1.457412 
1 1 1   23   13   55 o   6.7595   0.6221   0.4808   0.0834   0.4016   0.1130   0.5755   0.1236   6.1346   0.9207   7.3843   0.8369 -1.249688 1.244248 
1 1 1   23   13   56 o   8.2401   0.5349   0.7015   0.0871   0.8446   0.1357   0.6011   0.1137   8.9375   0.7592   7.5426   0.7536 1.394872 1.069704 
1 1 1   23   13   57 o   5.2856   0.8947   0.3403   0.0938   0.2725   0.1263   0.4236   0.1400   4.6582   1.3044   5.9131   1.2250 -1.254889 1.789412 
1 1 1   23   13   58 o   3.5090   0.9265   0.1347   0.0886   0.0926   0.1215   0.1825   0.1294   3.1615   1.2666   3.8565   1.3526 -0.6950338 1.853063 
1 1 1   23   13   59 f   3.1306   0.8178   0.0864   0.0754  -0.0096   0.1083   0.1767   0.1051   2.4439   1.0893   3.8172   1.2202 -1.373374 1.635698 
1 1 1   23   13   60 o   2.7188   0.7780   0.0450   0.0693  -0.0169   0.0995   0.1033   0.0965   2.3135   1.0373   3.1241   1.1598 -0.8105650 1.555991 
1 1 1   23   13   61 o   2.6433   0.7634   0.0494   0.0639   0.0409   0.0940   0.0567   0.0871   2.6125   1.0873   2.6740   1.0718 -0.6148076E-01 1.526770 
1 1 1   23   13   62 o   2.4474   0.7125   0.0356   0.0565   0.0187   0.0803   0.0521   0.0796   2.3195   0.9870   2.5753   1.0278 -0.2557771 1.424970 
1 1 1   23   13   63 f   5.2314   0.3974   0.2845   0.0413   0.3289   0.0595   0.2431   0.0574   5.6380   0.5273   4.8249   0.5948 0.8131027 0.7948744 
1 1 1   23   13   64 o   1.7456   0.5760  -0.0536   0.0497  -0.0595   0.0706  -0.0479   0.0699   1.7213   0.8073   1.7700   0.8219 -0.4869199E-01 1.152065 
1 1 1   23   13   65 o   4.0419   0.4935   0.1757   0.0390   0.1620   0.0549   0.1895   0.0553   3.8418   0.7412   4.2421   0.6517 -0.4002264 0.9869565 
1 1 1   23   13   66 o   2.7262   0.6013   0.0818   0.0365   0.0716   0.0522   0.0916   0.0512   2.5875   0.8612   2.8649   0.8393 -0.2773628 1.202532 
1 1 1   23   14    0 o   82.481   0.9613   68.125   2.2412   68.125   2.2412   68.125   2.2412   82.481   1.3594   82.481   1.3594 0.000000 0.000000 
1 1 1   23   14    1 o   85.281   0.9220   72.737   1.5704   71.576   2.1566   74.048   2.2913   84.559   1.2752   86.003   1.3321 -1.443375 1.844081 
1 1 1   23   14    2 o   25.993   1.8729   6.7868   0.9727   6.3936   1.3666   7.1903   1.3846   25.227   2.7087   26.758   2.5873 -1.531027 3.745791 
1 1 1   23   14    3 o   38.303   1.4819   14.870   1.1211   16.019   1.5104   13.461   1.6730   39.978   1.8890   36.629   2.2838 3.349075 2.963787 
1 1 1   23   14    4 o  126.821   0.9646  160.505   2.4259  164.932   3.7009  157.170   3.2123  128.340   1.4418  125.301   1.2818 3.038879 1.929244 
1 1 1   23   14    5 o  106.043   0.8871  112.578   1.8806  112.165   2.6957  112.969   2.6249  105.852   1.2733  106.234   1.2354 -0.3819427 1.774153 
1 1 1   23   14    6 o   77.847   0.9359   60.468   1.4446   62.177   2.2056   59.184   1.9117   78.801   1.3995   76.892   1.2431 1.909370 1.871878 
1 1 1   23   14    7 o   41.906   1.2313   17.653   1.0281   16.029   1.4628   19.237   1.4451   39.991   1.8289   43.821   1.6489 -3.829113 2.462518 
1 1 1   23   14    8 o   73.354   0.9033   53.870   1.3251   53.714   1.8849   54.022   1.8633   73.249   1.2866   73.459   1.2683 -0.2104797 1.806631 
1 1 1   23   14    9 o  122.097   0.9901  149.300   2.4161  149.767   3.3589  148.799   3.4779  122.298   1.3732  121.896   1.4266 0.4022751 1.980123 
1 1 1   23   14   10 o  107.221   1.0123  114.783   2.1317  113.309   2.7566  116.974   3.3621  106.382   1.2956  108.060   1.5557 -1.677879 2.024525 
1 1 1   23   14   11 o   45.562   1.2779   20.794   1.1638   19.846   1.6236   21.796   1.6692   44.493   1.8245   46.630   1.7898 -2.136703 2.555857 
1 1 1   23   14   12 o  100.773   0.9157  101.577   1.8410  100.230   2.5088  103.148   2.7099  100.054   1.2537  101.492   1.3350 -1.437607 1.831416 
1 1 1   23   14   13 o   70.662   0.9379   50.130   1.3212   51.968   1.8177   48.073   1.9236   72.043   1.2615   69.281   1.3883 2.761879 1.875845 
1 1 1   23   14   14 o   24.196   1.9122   6.1314   0.8855   7.6903   1.2089   4.3266   1.3007   27.676   2.1840   20.715   3.1395 6.960903 3.824425 
1 1 1   23   14   15 o   44.902   1.0312   20.212   0.9235   20.364   1.2623   20.036   1.3545   45.088   1.3999   44.717   1.5145 0.3704720 2.062388 
1 1 1   23   14   16 o   53.205   0.8704   28.284   0.9251   26.979   1.2717   29.750   1.3483   51.905   1.2251   54.505   1.2368 -2.599888 1.740837 
1 1 1   23   14   17 f   76.095   0.7554   57.973   1.1496   58.365   1.6191   57.575   1.6326   76.355   1.0603   75.836   1.0764 0.5194397 1.510893 
1 1 1   23   14   18 o   48.422   0.8814   23.501   0.8528   23.968   1.1883   23.006   1.2246   48.920   1.2145   47.924   1.2776 0.9957161 1.762778 
1 1 1   23   14   19 o   49.674   0.9164   24.848   0.9056   22.945   1.3157   26.560   1.2485   47.852   1.3748   51.496   1.2122 -3.643688 1.832870 
1 1 1   23   14   20 o   39.884   0.9669   15.956   0.7697   16.211   1.0604   15.672   1.1191   40.224   1.3181   39.543   1.4150 0.6805725 1.933809 
1 1 1   23   14   21 o   65.112   0.7448   42.436   0.9696   41.930   1.3503   42.975   1.3932   64.712   1.0434   65.512   1.0633 -0.7999039 1.489686 
1 1 1   23   14   22 o   76.304   0.7127   58.306   1.0875   59.126   1.5321   57.473   1.5439   76.846   0.9969   75.762   1.0189 1.083679 1.425488 
1 1 1   23   14   23 o   39.505   0.9268   15.644   0.7315   15.674   1.0127   15.611   1.0579   39.547   1.2803   39.463   1.3403 0.8358002E-01 1.853573 
1 1 1   23   14   24 o   63.488   0.7377   40.513   0.9322   42.092   1.2734   38.689   1.3684   64.832   0.9821   62.144   1.1010 2.687626 1.475392 
1 1 1   23   14   25 o   58.344   0.7011   34.112   0.8177   34.891   1.1468   33.307   1.1661   59.024   0.9715   57.665   1.0111 1.359043 1.402193 
1 1 1   23   14   26 o   68.803   0.6955   47.393   0.9567   46.564   1.3323   48.276   1.3747   68.182   0.9770   69.423   0.9901 -1.240616 1.390973 
1 1 1   23   14   27 f   21.689   1.3998   4.7325   0.6069   4.5541   0.8419   4.9255   0.8755   21.264   1.9796   22.115   1.9795 -0.8502579 2.799538 
1 1 1   23   14   28 o   10.378   2.3966   1.0667   0.5715   1.0792   0.8016   1.0538   0.8151   10.410   3.3748   10.346   3.4037 0.6434917E-01 4.793202 
1 1 1   23   14   29 o   23.508   1.2393   5.5195   0.5791   5.1726   0.7695   5.9726   0.8795   22.668   1.6974   24.347   1.8061 -1.679420 2.478583 
1 1 1   23   14   30 o   38.178   0.8906   14.673   0.6783   15.533   0.9469   13.766   0.9721   39.337   1.2036   37.020   1.3130 2.317570 1.781158 
1 1 1   23   14   31 o   44.990   0.7280   20.304   0.6549   20.352   0.9191   20.254   0.9335   45.046   1.0202   44.934   1.0387 0.1113243 1.455953 
1 1 1   23   14   32 f   51.870   0.6489   26.948   0.6728   25.787   0.9360   28.188   0.9677   50.715   0.9228   53.025   0.9125 -2.310040 1.297737 
1 1 1   23   14   33 o   59.527   0.5684   35.515   0.6767   34.949   0.9572   36.080   0.9568   59.052   0.8104   60.002   0.7973 -0.9497223 1.136886 
1 1 1   23   14   34 o   18.186   1.1232   3.3650   0.4054   3.6164   0.5546   3.0767   0.5941   18.935   1.4646   17.438   1.7034 1.496397 2.246454 
1 1 1   23   14   35 o   29.487   0.7097   8.7080   0.4170   8.4346   0.5620   9.0427   0.6218   28.978   0.9698   29.995   1.0366 -1.016850 1.419485 
1 1 1   23   14   36 o   19.624   0.9394   3.9156   0.3651   4.1448   0.4926   3.6363   0.5438   20.281   1.2144   18.967   1.4335 1.313274 1.878798 
1 1 1   23   14   37 o   23.461   0.7402   5.5335   0.3458   5.4683   0.4660   5.6133   0.5157   23.315   0.9995   23.608   1.0922 -0.2934456 1.480466 
1 1 1   23   14   38 f   23.167   0.7825   5.3702   0.3607   5.8364   0.5447   5.0060   0.4814   24.051   1.1324   22.283   1.0803 1.767515 1.565042 
1 1 1   23   14   39 o   31.423   0.5355   9.9001   0.3346   9.7480   0.4484   10.091   0.5028   31.158   0.7196   31.688   0.7934 -0.5298023 1.071066 
1 1 1   23   14   40 o   5.3961   1.5590   0.1252   0.2645   0.0805   0.3502   0.1844   0.4034   5.0563   2.1013   5.7360   2.3035 -0.6796846 3.117961 
1 1 1   23   14   41 o   6.4976   1.5768   0.4125   0.2550   0.5447   0.3339   0.2277   0.3949   7.1581   2.1561   5.8370   2.3015 1.321037 3.153684 
1 1 1   23   14   42 o   11.668   1.0350   1.3953   0.2405   1.3723   0.3246   1.4235   0.3582   11.574   1.4021   11.763   1.5227 -0.1889067 2.069937 
1 1 1   23   14   43 o   18.939   0.5998   3.5624   0.2250   3.2015   0.2941   4.0712   0.3492   17.808   0.8258   20.071   0.8700 -2.263269 1.199520 
1 1 1   23   14   44 o   7.2763   1.3617   0.6025   0.2125   0.8007   0.2793   0.3303   0.3273   8.6257   1.6790   5.9269   2.1442 2.698795 2.723385 
1 1 1   23   14   45 f   15.749   0.6634   2.4990   0.2030   2.4311   0.2566   2.6127   0.3319   15.494   0.8280   16.005   1.0367 -0.5114098 1.326791 
1 1 1   23   14   46 o   20.628   0.4703   4.2996   0.1915   4.3251   0.2520   4.2648   0.2948   20.716   0.6082   20.539   0.7175 0.1761494 0.9406199 
1 1 1   23   14   47 o   5.1756   1.2956   0.2687   0.1682   0.3045   0.2215   0.2199   0.2586   5.3599   1.7743   4.9914   1.8885 0.3685002 2.591246 
1 1 1   23   14   48 o   4.3377   1.2277   0.1269   0.1591   0.1047   0.2067   0.1591   0.2493   4.0787   1.6443   4.5967   1.8235 -0.5180387 2.455353 
1 1 1   23   14   49 o   6.3868   1.1274   0.4640   0.1432   0.4814   0.1916   0.4420   0.2154   6.5579   1.4937   6.2156   1.6890 0.3422813 2.254798 
1 1 1   23   14   50 o   22.123   0.3484   5.0348   0.1464   5.2498   0.1830   4.6518   0.2442   22.831   0.4007   21.414   0.5702 1.417261 0.6968650 
1 1 1   23   14   51 o   22.093   0.2892   4.9385   0.1263   5.0289   0.1675   4.8190   0.1925   22.344   0.3747   21.843   0.4406 0.5015640 0.5784153 
1 1 1   23   14   52 o   3.7205   1.0869   0.0746   0.1318   0.0129   0.1756   0.1543   0.1997   3.2901   1.4308   4.1509   1.6365 -0.8607838 2.173791 
1 1 1   23   14   53 o   5.8325   1.0385   0.4117   0.1234   0.3082   0.1825   0.4987   0.1675   5.0643   1.6074   6.6007   1.3153 -1.536314 2.076949 
1 1 1   23   14   54 o   6.8482   0.7103   0.5152   0.0930   0.4017   0.1296   0.6356   0.1335   5.9590   1.1285   7.7374   0.8627 -1.778410 1.420542 
1 1 1   23   14   55 o   3.8972   0.8912   0.1669   0.0873   0.0595   0.1225   0.2776   0.1244   3.0036   1.2452   4.7907   1.2752 -1.787098 1.782336 
1 1 1   23   14   56 o   3.9532   0.9450   0.1951   0.0895   0.1656   0.1374   0.2168   0.1179   3.7354   1.3848   4.1710   1.2863 -0.4355636 1.890005 
1 1 1   23   14   57 o   3.0059   0.8337   0.0488   0.0770   0.1730   0.1237  -0.0298   0.0984   3.7764   1.3229   2.2355   1.0150 1.540870 1.667371 
1 1 1   23   14   58 o   4.1008   0.8181   0.2038   0.0711   0.1640   0.1017   0.2419   0.0995   3.6979   1.2022   4.5038   1.1100 -0.8059504 1.636248 
1 1 1   23   14   59 o   4.7994   0.6926   0.2637   0.0642   0.2879   0.0937   0.2422   0.0882   5.0199   0.9680   4.5788   0.9909 0.4410930 1.385221 
1 1 1   23   14   60 f   3.0803   0.7524   0.0930   0.0613   0.1667   0.0884   0.0246   0.0852   3.7474   1.1051   2.4132   1.0213 1.334178 1.504717 
1 1 1   23   14   61 o   5.3249   0.4830   0.3004   0.0514   0.2872   0.0732   0.3132   0.0721   5.2006   0.7036   5.4492   0.6619 -0.2486234 0.9660060 
1 1 1   23   14   62 f   4.1918   0.5953   0.1970   0.0481   0.1862   0.0693   0.2071   0.0669   4.0588   0.8786   4.3248   0.8034 -0.2660470 1.190521 
1 1 1   23   14   63 o   3.0349   0.6440   0.0992   0.0455   0.1548   0.0655   0.0472   0.0633   3.6870   0.8959   2.3827   0.9255 1.304211 1.288095 
1 1 1   23   14   64 o   2.2063   0.6374   0.0288   0.0446   0.0330   0.0641   0.0248   0.0620   2.2555   0.9133   2.1572   0.8894 0.9830189E-01 1.274803 
1 1 1   23   14   65 o   4.7907   0.2969   0.2341   0.0284   0.2450   0.0413   0.2243   0.0391   4.8960   0.4221   4.6854   0.4177 0.2106147 0.5938816 
1 1 1   23   15    0 o   43.464   1.3905   19.034   1.7019   19.034   1.7019   19.034   1.7019   43.464   1.9665   43.464   1.9665 0.000000 0.000000 
1 1 1   23   15    1 o  102.790   0.9537  105.761   1.9601  103.907   2.7343  107.721   2.8112  101.865   1.3421  103.716   1.3552 -1.851387 1.907351 
1 1 1   23   15    2 o   47.048   1.1650   22.215   1.0942   22.879   1.5166   21.495   1.5802   47.786   1.5869   46.311   1.7061 1.475063 2.329992 
1 1 1   23   15    3 o   59.426   1.0118   35.365   1.2022   36.484   1.7110   34.275   1.6896   60.355   1.4175   58.498   1.4442 1.857250 2.023563 
1 1 1   23   15    4 o   36.116   1.4506   13.135   1.0410   13.566   1.4087   12.615   1.5453   36.780   1.9151   35.452   2.1794 1.327335 2.901235 
1 1 1   23   15    5 o   38.428   1.4582   14.606   1.0989   13.811   1.4050   15.858   1.7636   37.110   1.8930   39.745   2.2186 -2.634357 2.916493 
1 1 1   23   15    6 o   54.716   1.1700   29.897   1.2672   29.285   1.6686   30.732   1.9477   54.064   1.5432   55.368   1.7589 -1.304008 2.339911 
1 1 1   23   15    7 o   69.145   1.0423   47.697   1.4322   46.234   1.9077   49.587   2.1680   67.941   1.4040   70.350   1.5409 -2.408943 2.084566 
1 1 1   23   15    8 o   61.733   1.0250   38.080   1.2580   37.319   1.6819   39.045   1.8953   61.041   1.3777   62.426   1.5180 -1.384743 2.049957 
1 1 1   23   15    9 o   94.632   0.9267   90.262   1.7370   94.577   2.3354   84.921   2.5986   97.190   1.2015   92.073   1.4112 5.116600 1.853354 
1 1 1   23   15   10 o   26.264   1.6983   6.9545   0.8863   7.1412   1.1970   6.7280   1.3187   26.663   2.2447   25.864   2.5492 0.7994480 3.396641 
1 1 1   23   15   11 o   60.617   0.9303   36.800   1.1276   37.848   1.6027   35.772   1.5868   61.473   1.3036   59.761   1.3276 1.711395 1.860670 
1 1 1   23   15   12 o   55.989   0.9185   31.410   1.0252   31.552   1.3960   31.244   1.5103   56.130   1.2436   55.847   1.3521 0.2823486 1.837053 
1 1 1   23   15   13 o   45.474   0.9967   20.719   0.9054   20.712   1.2501   20.728   1.3131   45.467   1.3747   45.481   1.4435 -0.1356506E-01 1.993368 
1 1 1   23   15   14 o   46.379   0.9580   21.613   0.8858   23.293   1.2422   19.876   1.2635   48.221   1.2880   44.536   1.4185 3.685455 1.916016 
1 1 1   23   15   15 o   71.565   0.8259   51.299   1.1739   51.366   1.5706   51.215   1.7670   71.624   1.0964   71.506   1.2355 0.1181335 1.651893 
1 1 1   23   15   16 o   99.355   0.7636   98.827   1.5171  101.472   2.1596   96.249   2.1316  100.669   1.0726   98.042   1.0871 2.626793 1.527195 
1 1 1   23   15   17 o   71.628   0.7383   51.336   1.0573   49.587   1.4749   53.185   1.5166   70.373   1.0479   72.882   1.0404 -2.508980 1.476679 
1 1 1   23   15   18 o   61.151   0.7634   37.436   0.9335   36.672   1.3083   38.229   1.3325   60.515   1.0810   61.786   1.0783 -1.271904 1.526835 
1 1 1   23   15   19 o   16.889   2.0237   2.9209   0.6695   2.7776   0.9305   3.0748   0.9641   16.327   2.9583   17.451   2.7623 -1.123041 4.047408 
1 1 1   23   15   20 o   78.579   0.6988   61.831   1.0981   62.280   1.5501   61.379   1.5559   78.866   0.9827   78.292   0.9937 0.5739746 1.397565 
1 1 1   23   15   21 o   78.885   0.6817   62.315   1.0754   62.407   1.5113   62.222   1.5306   78.944   0.9572   78.825   0.9709 0.1186218 1.363386 
1 1 1   23   15   22 o   13.329   2.3051   1.8709   0.6097   1.7059   0.8399   2.0547   0.8864   12.712   3.2819   13.945   3.2377 -1.232715 4.610128 
1 1 1   23   15   23 o   24.958   1.2280   6.2496   0.6109   5.5624   0.8455   7.0003   0.8836   23.521   1.7973   26.396   1.6739 -2.874990 2.456019 
1 1 1   23   15   24 o   54.419   0.6979   29.654   0.7592   29.308   1.0554   30.024   1.0931   54.091   0.9756   54.746   0.9983 -0.6546669 1.395823 
1 1 1   23   15   25 o   14.340   2.0256   2.1642   0.5594   2.2101   0.7640   2.1112   0.8212   14.534   2.7289   14.146   2.9943 0.3881598 4.051297 
1 1 1   23   15   26 o   39.975   0.7791   16.029   0.6223   16.205   0.8643   15.840   0.8967   40.205   1.0749   39.746   1.1281 0.4597206 1.558211 
1 1 1   23   15   27 o   27.643   0.9950   7.6698   0.5497   7.4686   0.7604   7.8901   0.7956   27.264   1.3945   28.021   1.4197 -0.7562447 1.989974 
1 1 1   23   15   28 o   27.846   0.9420   7.7830   0.5239   7.6472   0.7190   7.9367   0.7648   27.590   1.3031   28.102   1.3608 -0.5115242 1.884089 
1 1 1   23   15   29 o   56.972   0.6323   32.521   0.7203   31.939   1.0056   33.134   1.0321   56.449   0.8908   57.495   0.8975 -1.045895 1.264515 
1 1 1   23   15   30 o   27.031   0.9269   7.3312   0.5005   7.0501   0.6877   7.6480   0.7299   26.483   1.2984   27.580   1.3233 -1.097462 1.853854 
1 1 1   23   15   31 o   32.201   0.8059   10.415   0.5189   10.709   0.7372   10.126   0.7304   32.653   1.1289   31.748   1.1504 0.9044075 1.611727 
1 1 1   23   15   32 o   59.106   0.6224   35.036   0.7332   34.919   0.9958   35.174   1.0836   59.006   0.8438   59.206   0.9151 -0.1999893 1.244764 
1 1 1   23   15   33 o   31.259   0.7843   9.8261   0.4902   9.7247   0.6852   9.9325   0.7016   31.095   1.1018   31.423   1.1163 -0.3280296 1.568521 
1 1 1   23   15   34 o   14.896   1.4466   2.2785   0.4264   1.8908   0.5993   2.6760   0.6067   13.580   2.2065   16.212   1.8713 -2.631986 2.893163 
1 1 1   23   15   35 o   19.723   0.8905   3.9332   0.3499   4.0142   0.4775   3.8393   0.5143   19.951   1.1966   19.494   1.3190 0.4571896 1.780941 
1 1 1   23   15   36 o   16.104   1.0009   2.6052   0.3207   2.3964   0.4281   2.8724   0.4842   15.378   1.3920   16.829   1.4386 -1.450715 2.001786 
1 1 1   23   15   37 o   19.656   0.9695   3.9029   0.3771   4.0356   0.5810   3.8063   0.4956   19.925   1.4580   19.387   1.2782 0.5378761 1.938960 
1 1 1   23   15   38 o   50.528   0.4460   25.633   0.4501   25.911   0.6219   25.327   0.6521   50.821   0.6119   50.235   0.6490 0.5862160 0.8920140 
1 1 1   23   15   39 o   23.038   0.6107   5.3514   0.2794   5.3882   0.3746   5.3052   0.4196   23.138   0.8095   22.939   0.9146 0.1992588 1.221363 
1 1 1   23   15   40 o   10.165   1.3855   1.1426   0.2586   1.2344   0.3191   0.9668   0.4416   10.975   1.4537   9.3553   2.3591 1.619987 2.771007 
1 1 1   23   15   41 o   21.337   0.5669   4.5792   0.2394   4.5033   0.3156   4.6821   0.3676   21.142   0.7464   21.532   0.8535 -0.3909302 1.133824 
1 1 1   23   15   42 o   18.650   0.6095   3.5326   0.2231   3.6032   0.2907   3.4315   0.3480   18.898   0.7692   18.401   0.9456 0.4972935 1.218940 
1 1 1   23   15   43 o   13.413   0.7887   1.8240   0.2083   1.7619   0.2697   1.9158   0.3278   13.154   1.0250   13.671   1.1989 -0.5171003 1.577376 
1 1 1   23   15   44 o   4.8791   1.3411   0.1805   0.1861   0.1897   0.2436   0.1677   0.2885   4.8155   1.8297   4.9428   1.9613 -0.1273651 2.682249 
1 1 1   23   15   45 f   3.9886   1.2144  -0.0863   0.1807  -0.2579   0.2317   0.1804   0.2888   3.0094   1.4274   4.9678   1.9651 -1.958367 2.428847 
1 1 1   23   15   46 o   6.5294   1.2166   0.4896   0.1624   0.5598   0.2128   0.3919   0.2512   7.1194   1.5381   5.9394   1.8855 1.180020 2.433277 
1 1 1   23   15   47 f   4.9322   1.2022   0.2507   0.1496   0.3397   0.1996   0.1367   0.2258   5.5183   1.6679   4.3462   1.7319 1.172069 2.404467 
1 1 1   23   15   48 o   17.144   0.4084   3.0033   0.1378   3.1386   0.1819   2.8213   0.2109   17.623   0.5162   16.664   0.6329 0.9586105 0.8167133 
1 1 1   23   15   49 o   12.190   0.5283   1.5294   0.1281   1.5743   0.1742   1.4764   0.1891   12.404   0.7021   11.976   0.7895 0.4276934 1.056518 
1 1 1   23   15   50 o   8.0028   0.7501   0.6869   0.1184   0.7421   0.1596   0.6192   0.1765   8.4110   0.9486   7.5945   1.1622 0.8164964 1.500189 
1 1 1   23   15   51 o   9.9420   0.6073   1.0351   0.1206   0.9852   0.1722   1.0831   0.1688   9.6913   0.8884   10.193   0.8283 -0.5014248 1.214598 
1 1 1   23   15   52 f   4.8507   1.0644   0.2814   0.1151   0.3153   0.1562   0.2412   0.1702   5.1466   1.4535   4.5548   1.5553 0.5917678 2.128786 
1 1 1   23   15   53 o   6.5969   0.7845   0.4859   0.0983   0.3355   0.1335   0.6637   0.1452   5.3364   1.2682   7.8573   0.9237 -2.520934 1.569000 
1 1 1   23   15   54 o   7.6042   0.5954   0.6264   0.0898   0.5480   0.1284   0.7015   0.1257   7.0932   0.9048   8.1151   0.7743 -1.021806 1.190871 
1 1 1   23   15   55 o   2.8358   0.8524   0.0341   0.0873  -0.0295   0.1272   0.0907   0.1199   2.5311   1.1504   3.1405   1.2582 -0.6093552 1.704860 
1 1 1   23   15   56 o   4.2361   0.8419   0.2226   0.0763   0.1670   0.1144   0.2673   0.1025   3.7237   1.2750   4.7485   1.1000 -1.024768 1.683894 
1 1 1   23   15   57 o   2.7566   0.7670   0.0534   0.0682  -0.0341   0.1053   0.1166   0.0895   2.2909   1.0426   3.2224   1.1253 -0.9315705 1.534074 
1 1 1   23   15   58 o   2.3925   0.7225   0.0200   0.0599   0.0223   0.0965   0.0186   0.0764   2.5098   1.0753   2.2753   0.9654 0.2345393 1.445084 
1 1 1   23   15   59 o   2.6177   0.7505   0.0492   0.0613   0.0647   0.0882   0.0347   0.0853   2.7475   1.0863   2.4879   1.0356 0.2595770 1.500901 
1 1 1   23   15   60 o   3.1538   0.7549   0.1110   0.0572   0.1328   0.0815   0.0897   0.0802   3.3813   1.0738   2.9263   1.0612 0.4549627 1.509765 
1 1 1   23   15   61 o   3.6994   0.6538   0.1571   0.0500   0.2141   0.0712   0.1018   0.0702   4.3795   0.8434   3.0192   0.9992 1.360331 1.307570 
1 1 1   23   15   62 o   4.6937   0.4426   0.2320   0.0413   0.2026   0.0584   0.2612   0.0583   4.3812   0.6668   5.0062   0.5822 -0.6249886 0.8852082 
1 1 1   23   15   63 o   2.6701   0.6140   0.0705   0.0413   0.0209   0.0581   0.1211   0.0586   2.0735   0.8583   3.2667   0.8783 -1.193273 1.228087 
1 1 1   23   15   64 o   1.9156   0.5793   0.0066   0.0395   0.0043   0.0563   0.0089   0.0554   1.9026   0.8183   1.9286   0.8202 -0.2602696E-01 1.158607 
1 1 1   23   16    0 o   21.917   2.0788   4.9308   1.2748   4.9308   1.2748   4.9308   1.2748   21.917   2.9398   21.917   2.9398 0.000000 0.000000 
1 1 1   23   16    1 o   74.346   0.8818   55.355   1.3111   55.437   1.8597   55.274   1.8487   74.401   1.2498   74.292   1.2442 0.1089249 1.763544 
1 1 1   23   16    2 o   19.130   2.6899   3.8439   1.0029   4.3961   1.3679   3.2019   1.4749   20.860   3.2787   17.401   4.2654 3.459698 5.379900 
1 1 1   23   16    3 o   46.629   1.1982   21.814   1.1078   21.885   1.4747   21.722   1.6785   46.725   1.5780   46.534   1.8036 0.1913261 2.396457 
1 1 1   23   16    4 o   15.483   2.9104   2.5136   0.9076   2.4803   1.1860   2.5605   1.4100   15.340   3.8648   15.626   4.3526 -0.2856188 5.820812 
1 1 1   23   16    5 o   63.399   0.9475   40.301   1.2000   41.136   1.6678   39.405   1.7280   64.084   1.3013   62.715   1.3776 1.368740 1.895060 
1 1 1   23   16    6 o   93.181   0.8625   86.995   1.6046   87.623   2.2100   86.295   2.3335   93.541   1.1813   92.822   1.2570 0.7198105 1.724922 
1 1 1   23   16    7 o   49.536   1.0222   24.533   1.0088   23.964   1.3614   25.225   1.5023   48.904   1.3919   50.167   1.4973 -1.262474 2.044312 
1 1 1   23   16    8 o   23.435   1.8739   5.6314   0.8618   6.2797   1.1595   4.8313   1.2881   24.989   2.3201   21.881   2.9434 3.107731 3.747878 
1 1 1   23   16    9 o   62.950   0.8549   39.644   1.0746   38.945   1.4724   40.441   1.5718   62.359   1.1806   63.541   1.2368 -1.182129 1.709819 
1 1 1   23   16   10 o   36.697   1.1487   13.538   0.8410   14.295   1.1733   12.738   1.2061   37.759   1.5537   35.634   1.6923 2.124779 2.297397 
1 1 1   23   16   11 o  102.971   0.7996  106.182   1.6465  103.852   2.3214  108.540   2.3356  101.833   1.1398  104.109   1.1217 -2.275375 1.599174 
1 1 1   23   16   12 o   8.7041   2.5492   0.1985   0.7297   0.3676   1.0127   0.0159   1.0522   9.0076   3.6364   8.4006   3.5737 0.6070042 5.098493 
1 1 1   23   16   13 f   67.654   0.7846   45.827   1.0610   45.542   1.4718   46.135   1.5308   67.437   1.0913   67.872   1.1277 -0.4348526 1.569268 
1 1 1   23   16   14 o   47.088   0.9098   22.223   0.8558   22.336   1.1840   22.100   1.2385   47.216   1.2538   46.960   1.3186 0.2555580 1.819546 
1 1 1   23   16   15 o   73.580   0.7551   54.232   1.1107   54.666   1.5500   53.775   1.5923   73.884   1.0489   73.276   1.0865 0.6080246 1.510208 
1 1 1   23   16   16 o   37.755   1.0445   14.326   0.7868   15.368   1.1073   13.264   1.1181   39.149   1.4143   36.361   1.5375 2.788162 2.089018 
1 1 1   23   16   17 o  108.723   0.7647  118.422   1.6625  119.175   2.3326  117.644   2.3700  109.076   1.0692  108.369   1.0935 0.7068939 1.529380 
1 1 1   23   16   18 o   65.568   0.7275   43.076   0.9526   43.309   1.3132   42.816   1.3840   65.758   0.9985   65.377   1.0584 0.3814621 1.455091 
1 1 1   23   16   19 o   77.440   0.6927   60.114   1.0710   61.004   1.4783   59.131   1.5537   78.047   0.9470   76.832   1.0111 1.215187 1.385343 
1 1 1   23   16   20 o   35.342   0.9869   12.570   0.6949   13.053   0.9536   12.023   1.0147   36.075   1.3217   34.610   1.4659 1.464256 1.973773 
1 1 1   23   16   21 o   70.616   0.6883   49.934   0.9706   49.648   1.3339   50.255   1.4149   70.405   0.9473   70.827   0.9988 -0.4227524 1.376630 
1 1 1   23   16   22 o   41.914   0.8241   17.630   0.6888   17.844   0.9422   17.384   1.0094   42.192   1.1166   41.636   1.2122 0.5564346 1.648113 
1 1 1   23   16   23 o   25.504   1.1638   6.5057   0.5920   5.9751   0.8040   7.1341   0.8749   24.374   1.6492   26.633   1.6425 -2.259798 2.327582 
1 1 1   23   16   24 o   19.921   1.4110   3.9469   0.5535   3.0754   0.7394   5.0575   0.8347   17.444   2.1193   22.397   1.8635 -4.952810 2.822078 
1 1 1   23   16   25 o   35.460   0.8332   12.590   0.5880   12.337   0.7897   12.906   0.8808   35.065   1.1261   35.854   1.2283 -0.7883339 1.666346 
1 1 1   23   16   26 o   12.523   2.0672   1.6599   0.5074   1.5594   0.6865   1.7809   0.7533   12.110   2.8738   12.936   2.9723 -0.8262033 4.134417 
1 1 1   23   16   27 o   29.578   0.8871   8.7772   0.5230   8.6387   0.7084   8.9432   0.7753   29.327   1.2078   29.829   1.2995 -0.5020370 1.774110 
1 1 1   23   16   28 o   6.4127   1.9373  -0.2389   0.4739  -0.8043   0.6508   0.3993   0.6915   5.0051   2.3827   7.8203   3.0554 -2.815243 3.874636 
1 1 1   23   16   29 o   15.644   1.4259   2.4707   0.4435   2.3726   0.5911   2.5971   0.6708   15.299   1.9318   15.988   2.0978 -0.6882896 2.851813 
1 1 1   23   16   30 o   21.882   1.0132   4.8461   0.4384   4.9409   0.5812   4.7210   0.6676   22.147   1.3122   21.618   1.5441 0.5288429 2.026352 
1 1 1   23   16   31 o   42.283   0.6203   17.962   0.5240   18.363   0.7286   17.531   0.7541   42.778   0.8516   41.789   0.9023 0.9888344 1.240691 
1 1 1   23   16   32 o   14.863   1.3868   2.2442   0.4113   2.1019   0.5600   2.4108   0.6062   14.355   1.9506   15.370   1.9719 -1.015056 2.773650 
1 1 1   23   16   33 o   43.602   0.5845   19.083   0.5093   18.948   0.7054   19.229   0.7362   43.444   0.8119   43.759   0.8412 -0.3149948 1.169045 
1 1 1   23   16   34 o   35.570   0.6190   12.721   0.4386   12.748   0.5952   12.689   0.6489   35.619   0.8355   35.521   0.9134 0.9872055E-01 1.237931 
1 1 1   23   16   35 o   46.922   0.5652   22.137   0.5301   22.519   0.7406   21.736   0.7591   47.342   0.7821   46.503   0.8162 0.8392296 1.130473 
1 1 1   23   16   36 o   22.048   0.9218   4.9333   0.4056   4.9094   0.5929   4.9543   0.5560   21.987   1.3482   22.109   1.2574 -0.1223068 1.843574 
1 1 1   23   16   37 o   5.8098   1.6731   0.1636   0.3072   0.0814   0.4445   0.2388   0.4251   5.5866   2.3470   6.0329   2.3850 -0.4462624 3.346122 
1 1 1   23   16   38 o   23.307   0.6775   5.4753   0.3154   5.7742   0.4602   5.2104   0.4332   23.905   0.9626   22.710   0.9537 1.194817 1.355075 
1 1 1   23   16   39 o   17.953   0.8112   3.1949   0.2708   3.0583   0.3245   3.5081   0.4915   17.389   0.9331   18.517   1.3272 -1.128136 1.622441 
1 1 1   23   16   40 o   13.491   0.9229   1.8676   0.2421   1.8760   0.3089   1.8542   0.3898   13.569   1.1381   13.413   1.4532 0.1566591 1.845808 
1 1 1   23   16   41 o   20.214   0.5977   4.1187   0.2346   4.0701   0.2972   4.1991   0.3821   20.084   0.7399   20.343   0.9390 -0.2598896 1.195473 
1 1 1   23   16   42 f   14.997   0.7208   2.3415   0.2080   2.4976   0.2661   2.0964   0.3334   15.697   0.8477   14.296   1.1661 1.401327 1.441610 
1 1 1   23   16   43 o   4.9206   1.3608   0.1707   0.1915   0.1187   0.2465   0.2500   0.3040   4.4614   1.7969   5.3797   2.0442 -0.9183879 2.721640 
1 1 1   23   16   44 o   11.425   0.7797   1.3376   0.1765   1.2793   0.2320   1.4178   0.2719   11.151   1.0400   11.699   1.1620 -0.5475082 1.559477 
1 1 1   23   16   45 o   4.8097   1.2295   0.2167   0.1618   0.3331   0.2106   0.0493   0.2526   5.4927   1.7242   4.1268   1.7531 1.365907 2.458917 
1 1 1   23   16   46 o   6.8396   1.1656   0.5115   0.1539   0.4415   0.1936   0.6318   0.2539   6.2583   1.5521   7.4210   1.7393 -1.162717 2.331143 
1 1 1   23   16   47 o   4.5944   1.1990   0.2091   0.1474   0.2579   0.1942   0.1427   0.2264   4.8713   1.6615   4.3175   1.7290 0.5537705 2.397906 
1 1 1   23   16   48 o   10.748   0.6321   1.2116   0.1324   1.2505   0.1710   1.1532   0.2092   11.017   0.7759   10.480   0.9980 0.5377674 1.264138 
1 1 1   23   16   49 o   5.6357   1.0797   0.3747   0.1247   0.3954   0.1675   0.3489   0.1870   5.8413   1.4406   5.4300   1.6087 0.4113064 2.159461 
1 1 1   23   16   50 o   9.7236   0.5788   0.9859   0.1106   0.9827   0.1439   0.9906   0.1730   9.7418   0.7388   9.7055   0.8911 0.3624439E-01 1.157560 
1 1 1   23   16   51 o   8.5026   0.5662   0.7619   0.0947   0.7798   0.1242   0.7370   0.1463   8.6620   0.7168   8.3432   0.8767 0.3188305 1.132453 
1 1 1   23   16   52 o   9.5160   0.4576   0.9575   0.0848   1.0299   0.1110   0.8559   0.1315   10.004   0.5548   9.0279   0.7280 0.9762611 0.9152968 
1 1 1   23   16   53 o   5.9080   0.7301   0.3945   0.0842   0.3530   0.1155   0.4417   0.1230   5.5100   1.0867   6.3061   0.9752 -0.7960205 1.460126 
1 1 1   23   16   54 o   4.9944   0.8205   0.2970   0.0809   0.2354   0.1099   0.3699   0.1195   4.3815   1.2134   5.6074   1.1049 -1.225923 1.641100 
1 1 1   23   16   55 o   2.6623   0.7898   0.0297   0.0719  -0.0130   0.0962   0.0837   0.1083   2.2988   1.0255   3.0259   1.2015 -0.7271101 1.579606 
1 1 1   23   16   56 o   2.4014   0.7602  -0.0138   0.0751  -0.0280   0.1103  -0.0015   0.1026   2.3721   1.0762   2.4306   1.0740 -0.5844879E-01 1.520457 
1 1 1   23   16   57 o   3.5789   0.8087   0.1506   0.0650   0.1643   0.0972   0.1395   0.0875   3.7035   1.1724   3.4542   1.1142 0.2492471 1.617409 
1 1 1   23   16   58 o   3.4965   0.7575   0.1384   0.0577   0.1776   0.0898   0.1109   0.0754   3.8602   1.1062   3.1329   1.0350 0.7272594 1.514910 
1 1 1   23   16   59 o   2.2845   0.7052  -0.0026   0.0621  -0.0367   0.0872   0.0326   0.0884   2.0667   0.9428   2.5023   1.0489 -0.4355619 1.410322 
1 1 1   23   16   60 o   2.3711   0.6819   0.0229   0.0544   0.0776   0.0763  -0.0334   0.0775   2.7856   1.0321   1.9567   0.8916 0.8288996 1.363895 
1 1 1   23   16   61 o   2.6295   0.6699   0.0616   0.0483   0.1109   0.0688   0.0137   0.0677   3.1247   0.9860   2.1342   0.9072 0.9904652 1.339883 
1 1 1   23   16   62 o   2.7257   0.6615   0.0793   0.0436   0.0831   0.0604   0.0751   0.0631   2.7684   0.9267   2.6830   0.9441 0.8539772E-01 1.322959 
1 1 1   23   16   63 o   1.8713   0.5914  -0.0161   0.0454  -0.0166   0.0659  -0.0157   0.0627   1.8920   0.8461   1.8505   0.8266 0.4154074E-01 1.182829 
1 1 1   23   17    0 o   7.8822   3.2854   0.7526   1.2252   0.7526   1.2252   0.7526   1.2252   7.8822   4.6463   7.8822   4.6463 0.000000 0.000000 
1 1 1   23   17    1 o   51.585   1.0261   26.635   1.0577   28.033   1.5285   25.350   1.4653   52.883   1.4452   50.287   1.4569 2.595818 2.052105 
1 1 1   23   17    2 o   17.773   2.4763   3.3117   0.8489   3.3680   1.1975   3.2548   1.2036   17.937   3.4617   17.610   3.5419 0.3264961 4.952677 
1 1 1   23   17    3 o  100.148   0.8189  100.453   1.6401  100.431   2.3159  100.476   2.3231  100.137   1.1564  100.159   1.1597 -0.2187347E-01 1.637705 
1 1 1   23   17    4 o   21.358   1.9062   4.5955   0.8137   4.4637   1.1263   4.7393   1.1768   21.039   2.6767   21.676   2.7146 -0.6370411 3.812317 
1 1 1   23   17    5 o   79.919   0.8379   64.045   1.3353   64.927   1.8272   63.034   1.9563   80.516   1.1347   79.322   1.2331 1.193588 1.675750 
1 1 1   23   17    6 o   80.952   0.7701   65.581   1.2463   62.994   1.7392   68.312   1.7868   79.311   1.0964   82.593   1.0817 -3.281349 1.540226 
1 1 1   23   17    7 o   65.887   0.8268   43.484   1.0895   43.050   1.5392   43.920   1.5423   65.557   1.1739   66.217   1.1646 -0.6595154 1.653592 
1 1 1   23   17    8 o   48.390   0.9299   23.461   0.8997   23.238   1.2556   23.696   1.2898   48.155   1.3037   48.625   1.3263 -0.4700584 1.859742 
1 1 1   23   17    9 o   55.117   0.8229   30.421   0.9066   30.135   1.2586   30.730   1.3071   54.849   1.1474   55.385   1.1800 -0.5355034 1.645866 
1 1 1   23   17   10 o   71.085   0.7429   50.559   1.0551   49.655   1.4538   51.564   1.5336   70.416   1.0323   71.754   1.0687 -1.337570 1.485826 
1 1 1   23   17   11 o   27.542   1.3393   7.6207   0.7364   7.0009   1.0283   8.2730   1.0550   26.390   1.9484   28.695   1.8382 -2.305700 2.678650 
1 1 1   23   17   12 o   88.260   0.7524   77.985   1.3278   76.188   1.8516   79.888   1.9052   87.214   1.0615   89.306   1.0667 -2.091461 1.504876 
1 1 1   23   17   13 o   69.644   0.7839   48.597   1.0916   48.711   1.5272   48.478   1.5609   69.729   1.0951   69.559   1.1220 0.1703796 1.567815 
1 1 1   23   17   14 o   50.825   0.8081   25.898   0.8201   26.106   1.1305   25.667   1.1914   51.044   1.1073   50.606   1.1771 0.4379463 1.616118 
1 1 1   23   17   15 o   30.829   1.1201   9.5721   0.6859   9.8071   0.9243   9.2841   1.0232   31.260   1.4785   30.398   1.6829 0.8613167 2.240132 
1 1 1   23   17   16 f   32.250   1.0114   10.398   0.6511   9.6389   0.8910   11.267   0.9538   30.992   1.4374   33.509   1.4232 -2.516987 2.022774 
1 1 1   23   17   17 o   49.936   0.7377   24.999   0.7362   25.562   1.0309   24.413   1.0518   50.512   1.0205   49.360   1.0655 1.152199 1.475323 
1 1 1   23   17   18 o   43.972   0.7791   19.376   0.6846   19.288   0.9491   19.472   0.9885   43.870   1.0817   44.075   1.1214 -0.2044220 1.558117 
1 1 1   23   17   19 o   55.514   0.6936   30.850   0.7696   30.130   1.0650   31.636   1.1133   54.838   0.9710   56.190   0.9906 -1.351746 1.387154 
1 1 1   23   17   20 o   10.508   2.3365   1.1089   0.5496   0.9330   0.7557   1.3065   0.8008   9.8046   3.2773   11.211   3.3311 -1.406145 4.673033 
1 1 1   23   17   21 o   7.6524   2.1504   0.2065   0.5311   0.6925   0.7124  -0.4015   0.7968   8.8629   3.1675   6.4419   2.9093 2.420983 4.300812 
1 1 1   23   17   22 o   52.891   0.6771   28.056   0.7157   28.457   0.9974   27.629   1.0275   53.284   0.9359   52.497   0.9786 0.7865410 1.354137 
1 1 1   23   17   23 o   49.743   0.6679   24.778   0.6625   24.442   0.9002   25.174   0.9786   49.381   0.9115   50.106   0.9765 -0.7248764 1.335858 
1 1 1   23   17   24 o   69.654   0.6071   48.493   0.8433   47.001   1.1432   50.274   1.2490   68.486   0.8346   70.822   0.8818 -2.336418 1.214138 
1 1 1   23   17   25 f   18.971   1.2834   3.6321   0.4862   3.5641   0.6662   3.7096   0.7111   18.786   1.7730   19.156   1.8560 -0.3706207 2.566796 
1 1 1   23   17   26 o   20.236   1.1616   4.1597   0.4652   4.3464   0.6235   3.9253   0.6987   20.767   1.5013   19.705   1.7730 1.061705 2.323192 
1 1 1   23   17   27 o   22.738   1.0103   5.1806   0.4580   4.7907   0.6191   5.6517   0.6806   21.800   1.4200   23.676   1.4373 -1.875685 2.020516 
1 1 1   23   17   28 o   18.646   1.1827   3.5239   0.4406   3.6139   0.6155   3.4293   0.6311   18.896   1.6287   18.395   1.7153 0.5009880 2.365382 
1 1 1   23   17   29 o   16.767   1.2223   2.9292   0.3986   3.3867   0.5361   2.3633   0.5962   18.305   1.4643   15.228   1.9576 3.077163 2.444658 
1 1 1   23   17   30 o   25.642   0.7886   6.5664   0.4028   6.0144   0.5408   7.2541   0.6036   24.443   1.1062   26.841   1.1244 -2.398243 1.577277 
1 1 1   23   17   31 f   15.712   1.1692   2.5064   0.3620   2.4865   0.4726   2.5346   0.5632   15.659   1.5089   15.765   1.7863 -0.1065512 2.338313 
1 1 1   23   17   32 o   37.068   0.6075   13.885   0.4448   14.320   0.5900   13.313   0.6770   37.760   0.7813   36.377   0.9306 1.383507 1.215031 
1 1 1   23   17   33 o   52.453   0.4967   27.626   0.5203   27.731   0.7172   27.509   0.7561   52.565   0.6822   52.342   0.7223 0.2229424 0.9934907 
1 1 1   23   17   34 o   24.959   0.7025   6.2891   0.3496   6.3748   0.4781   6.1907   0.5125   25.151   0.9504   24.767   1.0347 0.3836632 1.404964 
1 1 1   23   17   35 o   13.886   1.1542   1.9792   0.3188   2.2475   0.4570   1.7249   0.4450   14.822   1.5415   12.950   1.7182 1.872366 2.308316 
1 1 1   23   17   36 f   18.148   0.8645   3.3905   0.3097   3.8379   0.4265   2.8919   0.4503   19.459   1.0960   16.837   1.3372 2.622547 1.728942 
1 1 1   23   17   37 o   16.511   0.9007   2.7495   0.2853   2.6655   0.3541   2.9049   0.4818   16.201   1.0928   16.821   1.4321 -0.6198006 1.801468 
1 1 1   23   17   38 o   5.6247   1.6471   0.0492   0.3039  -0.1528   0.3846   0.3849   0.4958   4.4925   2.0255   6.7569   2.5979 -2.264412 3.294229 
1 1 1   23   17   39 o   8.5059   1.5493   0.8160   0.2648   0.8815   0.3498   0.7279   0.4053   8.9438   2.0053   8.0680   2.3622 0.8758049 3.098584 
1 1 1   23   17   40 o   7.0967   1.3268   0.5819   0.2048   0.7923   0.2665   0.2789   0.3199   8.5742   1.6135   5.6192   2.1067 2.954997 2.653545 
1 1 1   23   17   41 o   14.310   0.6950   2.1132   0.1942   2.2160   0.2526   1.9648   0.3035   14.775   0.8549   13.846   1.0961 0.9291677 1.390043 
1 1 1   23   17   42 o   11.903   0.7552   1.4555   0.1781   1.4462   0.2358   1.4679   0.2715   11.881   0.9925   11.925   1.1385 -0.4420471E-01 1.510355 
1 1 1   23   17   43 o   4.1394   1.2260   0.0482   0.1746  -0.0557   0.2447   0.1560   0.2493   3.6850   1.6398   4.5938   1.8231 -0.9088364 2.452062 
1 1 1   23   17   44 o   10.371   0.7894   1.1553   0.1581   1.3231   0.2098   0.9344   0.2407   11.337   0.9251   9.4050   1.2795 1.931989 1.578894 
1 1 1   23   17   45 o   6.8063   1.1107   0.5276   0.1468   0.5361   0.1926   0.5157   0.2267   6.9317   1.4375   6.6808   1.6935 0.2508764 2.221342 
1 1 1   23   17   46 o   13.391   0.6176   1.8648   0.1508   1.8758   0.1801   1.8390   0.2754   13.556   0.6645   13.227   1.0412 0.3288488 1.235122 
1 1 1   23   17   47 o   8.6779   0.6978   0.7871   0.1200   0.7524   0.1580   0.8344   0.1845   8.4770   0.9320   8.8787   1.0388 -0.4016638 1.395623 
1 1 1   23   17   48 o   10.579   0.5231   1.1555   0.1067   1.1523   0.1344   1.1610   0.1758   10.605   0.6335   10.553   0.8327 0.5175114E-01 1.046291 
1 1 1   23   17   49 o   2.9011   0.9135  -0.0449   0.1088  -0.1189   0.1457   0.0481   0.1634   2.4702   1.1589   3.3320   1.4125 -0.8617756 1.827073 
1 1 1   23   17   50 o   8.0893   0.6067   0.7039   0.0961   0.7552   0.1273   0.6359   0.1467   8.4924   0.7493   7.6861   0.9544 0.8062911 1.213435 
1 1 1   23   17   51 o   3.7651   0.9538   0.1598   0.0915   0.1310   0.1260   0.1919   0.1331   3.5182   1.3216   4.0121   1.3756 -0.4939215 1.907619 
1 1 1   23   17   52 o   8.3839   0.4923   0.7458   0.0824   0.8013   0.1171   0.6913   0.1160   8.7096   0.6722   8.0582   0.7195 0.6513662 0.9846349 
1 1 1   23   17   53 o   3.9165   0.8655   0.1824   0.0778   0.2500   0.1133   0.1221   0.1070   4.5096   1.2244   3.3234   1.2236 1.186175 1.731000 
1 1 1   23   17   54 o   6.3263   0.5210   0.4277   0.0657   0.4224   0.0965   0.4323   0.0897   6.2716   0.7692   6.3809   0.7029 -0.1093335 1.042030 
1 1 1   23   17   55 o   3.0400   0.7072   0.0779   0.0605  -0.0314   0.0850   0.1900   0.0860   2.0664   0.9395   4.0136   1.0572 -1.947178 1.414332 
1 1 1   23   17   56 o   8.2863   0.2594   0.6614   0.0390   0.6155   0.0455   0.7865   0.0752   7.8040   0.2918   8.7686   0.4289 -0.9645648 0.5187538 
1 1 1   23   17   57 o   2.8074   0.7518   0.0763   0.0582   0.0636   0.0860   0.0870   0.0790   2.7217   1.0739   2.8930   1.0525 -0.1712863 1.503667 
1 1 1   23   17   58 o   3.2650   0.6155   0.1078   0.0402   0.0740   0.0493   0.1749   0.0695   2.6097   0.8359   3.9203   0.9037 -1.310602 1.231075 
1 1 1   23   17   59 o   2.2369   0.6676   0.0188   0.0513   0.0303   0.0731   0.0076   0.0721   2.3308   0.9638   2.1430   0.9240 0.1878464 1.335223 
1 1 1   23   17   60 o   4.8604   0.4236   0.2463   0.0411   0.2630   0.0596   0.2312   0.0568   5.0186   0.5940   4.7022   0.6040 0.3164740 0.8471431 
1 1 1   23   17   61 o   1.8109   0.5762  -0.0219   0.0441  -0.0077   0.0628  -0.0357   0.0619   1.9092   0.8424   1.7126   0.7865 0.1965692 1.152474 
1 1 1   23   18    0 o   54.602   0.8553   29.890   1.3194   29.890   1.3194   29.890   1.3194   54.602   1.2095   54.602   1.2095 0.000000 0.000000 
1 1 1   23   18    1 o   21.253   1.8138   4.5599   0.7707   4.6053   1.1067   4.5172   1.0740   21.354   2.5913   21.153   2.5387 0.2010117 3.627652 
1 1 1   23   18    2 o   13.416   2.7104   1.7972   0.7963   2.6783   1.1794   1.0593   1.0794   15.887   3.7648   10.945   3.9003 4.941498 5.420887 
1 1 1   23   18    3 o   49.479   0.9405   24.405   0.9228   25.596   1.4135   23.520   1.2181   50.518   1.3990   48.440   1.2574 2.078011 1.880984 
1 1 1   23   18    4 o   15.434   2.4353   2.5373   0.7349   2.1180   1.0573   2.9293   1.0222   14.146   3.6965   16.722   3.1715 -2.576314 4.870539 
1 1 1   23   18    5 o   31.594   1.2622   10.033   0.7951   11.102   1.1384   9.0150   1.1110   33.243   1.7122   29.945   1.8551 3.298389 2.524493 
1 1 1   23   18    6 o   19.655   1.7308   3.8898   0.6781   3.4626   0.9354   4.3631   0.9845   18.515   2.5260   20.796   2.3670 -2.281147 3.461692 
1 1 1   23   18    7 o   57.768   0.7610   33.436   0.8766   33.453   1.1943   33.416   1.2908   57.789   1.0333   57.748   1.1176 0.4045486E-01 1.522078 
1 1 1   23   18    8 o   66.140   0.7489   43.826   0.9906   44.480   1.4038   43.177   1.3979   66.633   1.0534   65.648   1.0647 0.9849548 1.497744 
1 1 1   23   18    9 o   63.373   0.7613   40.208   0.9645   41.491   1.3870   39.006   1.3421   64.351   1.0777   62.394   1.0755 1.956463 1.522567 
1 1 1   23   18   10 o   41.777   0.9026   17.502   0.7542   17.382   1.0650   17.621   1.0681   41.634   1.2790   41.920   1.2740 -0.2857170 1.805259 
1 1 1   23   18   11 o   75.552   0.7399   57.271   1.1138   56.210   1.6401   58.179   1.5173   74.895   1.0949   76.210   0.9955 -1.314819 1.479818 
1 1 1   23   18   12 o   31.227   1.1221   9.7950   0.7008   9.7987   0.9941   9.7914   0.9880   31.232   1.5916   31.221   1.5823 0.1082993E-01 2.244291 
1 1 1   23   18   13 o   59.369   0.7300   35.311   0.8668   34.743   1.2177   35.895   1.2341   58.884   1.0340   59.853   1.0309 -0.9686775 1.460099 
1 1 1   23   18   14 o   37.125   0.9226   13.828   0.6849   13.808   0.9599   13.849   0.9777   37.098   1.2937   37.151   1.3158 -0.5290222E-01 1.845272 
1 1 1   23   18   15 o   38.972   0.8885   15.271   0.6869   15.506   0.9189   14.972   1.0341   39.322   1.1684   38.621   1.3388 0.7012291 1.776905 
1 1 1   23   18   16 o   10.539   2.2788   1.1175   0.5609   1.6303   0.7645   0.5198   0.8253   12.394   3.0910   8.6837   3.3493 3.710559 4.557624 
1 1 1   23   18   17 o   22.437   1.2711   5.0457   0.5688   4.6862   0.7704   5.4766   0.8434   21.565   1.7862   23.310   1.8090 -1.745514 2.542262 
1 1 1   23   18   18 o   64.832   0.6454   42.072   0.8356   41.248   1.1463   43.006   1.2206   64.158   0.8934   65.505   0.9317 -1.346367 1.290762 
1 1 1   23   18   19 o   59.150   0.6426   35.084   0.7597   35.633   1.0605   34.505   1.0889   59.629   0.8893   58.671   0.9280 0.9572258 1.285284 
1 1 1   23   18   20 o   45.956   0.6836   21.154   0.6271   20.812   0.8586   21.544   0.9182   45.561   0.9423   46.350   0.9905 -0.7884521 1.367122 
1 1 1   23   18   21 o   28.251   0.8965   7.9792   0.5052   7.3035   0.6878   8.7707   0.7445   26.958   1.2758   29.544   1.2599 -2.585888 1.793040 
1 1 1   23   18   22 o   26.761   0.9094   7.2106   0.4847   7.3272   0.6589   7.0731   0.7155   27.004   1.2200   26.518   1.3490 0.4863243 1.818871 
1 1 1   23   18   23 o   28.613   0.8464   8.2203   0.4833   8.1137   0.6598   8.3437   0.7099   28.418   1.1609   28.809   1.2321 -0.3913460 1.692893 
1 1 1   23   18   24 o   18.244   1.1915   3.3564   0.4341   3.1402   0.5967   3.5996   0.6328   17.621   1.6931   18.867   1.6769 -1.246883 2.383026 
1 1 1   23   18   25 o   22.685   0.9499   5.2153   0.4286   5.6735   0.5959   4.7239   0.6171   23.735   1.2552   21.636   1.4261 2.099453 1.899818 
1 1 1   23   18   26 o   28.144   0.7593   7.9723   0.4260   8.0554   0.5814   7.8760   0.6260   28.309   1.0269   27.979   1.1186 0.3304691 1.518518 
1 1 1   23   18   27 o   35.145   0.6374   12.424   0.4470   12.747   0.6169   12.067   0.6486   35.632   0.8657   34.657   0.9358 0.9749794 1.274799 
1 1 1   23   18   28 o   21.108   0.9010   4.5029   0.3798   4.6183   0.5277   4.3788   0.5472   21.395   1.2332   20.821   1.3140 0.5745449 1.802059 
1 1 1   23   18   29 o   21.530   0.8465   4.7125   0.3618   5.0813   0.4961   4.2934   0.5288   22.451   1.1047   20.608   1.2830 1.842800 1.693070 
1 1 1   23   18   30 o   52.786   0.4892   27.958   0.5161   27.847   0.7153   28.079   0.7454   52.681   0.6789   52.892   0.7047 -0.2116394 0.9784749 
1 1 1   23   18   31 o   10.306   1.5876   1.1116   0.3169   0.8635   0.4155   1.4567   0.4901   8.9346   2.3090   11.676   2.1796 -2.741796 3.175218 
1 1 1   23   18   32 o   25.798   0.6253   6.6623   0.3205   6.3831   0.4254   7.0284   0.4872   25.185   0.8446   26.412   0.9223 -1.226463 1.250624 
1 1 1   23   18   33 o   27.565   0.5842   7.6398   0.3194   7.5700   0.4245   7.7308   0.4850   27.432   0.7738   27.699   0.8755 -0.2669163 1.168423 
1 1 1   23   18   34 o   11.595   1.1772   1.3628   0.2705   1.1941   0.3553   1.5955   0.4172   10.760   1.6512   12.431   1.6783 -1.670986 2.354432 
1 1 1   23   18   35 f   12.291   1.4632   1.7015   0.3186   1.3966   0.5549   1.8515   0.3891   11.159   2.5422   13.423   1.4496 -2.263870 2.926480 
1 1 1   23   18   36 o   10.978   1.0980   1.2534   0.2380   1.2919   0.3158   1.2027   0.3621   11.207   1.4090   10.750   1.6844 0.4575729 2.195957 
1 1 1   23   18   37 o   15.165   0.8188   2.3273   0.2471   2.0686   0.3321   2.6483   0.3699   14.227   1.1671   16.103   1.1486 -1.876070 1.637534 
1 1 1   23   18   38 o   6.5230   1.5432   0.4008   0.2382   0.2387   0.3030   0.6632   0.3855   5.3572   2.0393   7.6888   2.3167 -2.331656 3.086423 
1 1 1   23   18   39 o   20.117   0.5629   4.0936   0.2249   4.0522   0.3004   4.1465   0.3394   20.015   0.7504   20.218   0.8393 -0.2025585 1.125869 
1 1 1   23   18   40 o   8.5374   1.3427   0.8188   0.2249   0.6328   0.3131   1.0172   0.3234   7.4574   2.0406   9.6174   1.7455 -2.159966 2.685336 
1 1 1   23   18   41 o   7.7065   1.3040   0.6778   0.2052   0.9418   0.2939   0.4266   0.2867   9.2322   1.6512   6.1807   2.0186 3.051477 2.607914 
1 1 1   23   18   42 o   7.1339   1.2988   0.5372   0.1885   0.8632   0.3088   0.3436   0.2380   8.6864   1.8345   5.5813   1.8390 3.105046 2.597556 
1 1 1   23   18   43 o   3.9203   1.1312   0.0592   0.1443  -0.0449   0.1925   0.1929   0.2182   3.2632   1.4532   4.5774   1.7339 -1.314218 2.262378 
1 1 1   23   18   44 o   4.8580   1.1574   0.2583   0.1323   0.2526   0.1746   0.2658   0.2025   4.7868   1.5754   4.9291   1.6960 -0.1422625 2.314757 
1 1 1   23   18   45 o   9.1839   0.6957   0.8854   0.1254   0.8848   0.1628   0.8863   0.1968   9.2226   0.8825   9.1452   1.0757 0.7745838E-01 1.391423 
1 1 1   23   18   46 o   3.8461   1.0582   0.1191   0.1158   0.0743   0.1494   0.1864   0.1833   3.4103   1.3890   4.2819   1.5969 -0.8716159 2.116450 
1 1 1   23   18   47 o   3.3555   0.9830   0.0595   0.1081   0.0241   0.1461   0.1023   0.1606   3.0849   1.3226   3.6261   1.4547 -0.5412323 1.966078 
1 1 1   23   18   48 o   11.207   0.4331   1.2961   0.0950   1.3137   0.1230   1.2702   0.1496   11.335   0.5427   11.079   0.6751 0.2555428 0.8661484 
1 1 1   23   18   49 o   8.4045   0.5696   0.7554   0.0947   0.8083   0.1280   0.6915   0.1406   8.7754   0.7293   8.0337   0.8751 0.7417536 1.139171 
1 1 1   23   18   50 o   6.7613   0.6642   0.5383   0.0802   0.6468   0.1040   0.3788   0.1261   7.8489   0.6625   5.6736   1.1513 2.175314 1.328336 
1 1 1   23   18   51 f   6.1289   0.6166   0.4122   0.0744   0.4180   0.0977   0.4043   0.1147   6.2310   0.7844   6.0268   0.9517 0.2041774 1.233264 
1 1 1   23   18   52 o   3.2712   0.8432   0.1148   0.0731   0.0756   0.1029   0.1548   0.1039   2.9332   1.1690   3.6092   1.2154 -0.6759863 1.686353 
1 1 1   23   18   53 o   4.8512   0.6690   0.2683   0.0625   0.2536   0.0888   0.2827   0.0881   4.6979   0.9770   5.0046   0.9142 -0.3066859 1.338029 
1 1 1   23   18   54 o   2.7411   0.7442   0.0633   0.0599   0.0184   0.0853   0.1069   0.0840   2.3712   1.0133   3.1109   1.0902 -0.7397571 1.488397 
1 1 1   23   18   55 o   2.4555   0.6938   0.0455   0.0515   0.0498   0.0698   0.0404   0.0762   2.4671   0.9690   2.4438   0.9932 0.2325988E-01 1.387560 
1 1 1   23   18   56 o   4.8100   0.4634   0.2448   0.0442   0.2540   0.0598   0.2337   0.0657   4.9274   0.6072   4.6927   0.7002 0.2347164 0.9267848 
1 1 1   23   18   57 o   1.8966   0.6006  -0.0175   0.0471  -0.0133   0.0647  -0.0222   0.0686   1.8972   0.8438   1.8960   0.8550 0.1136661E-02 1.201261 
1 1 1   23   18   58 o   2.6767   0.6721   0.0668   0.0486   0.0173   0.0693   0.1147   0.0682   2.1825   0.9222   3.1709   0.9780 -0.9884484 1.344244 
1 1 1   23   18   59 o   3.6932   0.5812   0.1522   0.0431   0.1094   0.0611   0.1946   0.0608   3.1077   0.9196   4.2787   0.7111 -1.171028 1.162432 
1 1 1   23   18   60 o   3.8630   0.5048   0.1610   0.0381   0.1839   0.0548   0.1397   0.0529   4.1772   0.6559   3.5487   0.7675 0.6285734 1.009633 
1 1 1   23   19    0 o   7.8893   2.9273   0.9254   0.8528   0.9254   0.8528   0.9254   0.8528   7.8893   4.1398   7.8893   4.1398 0.000000 0.000000 
1 1 1   23   19    1 o   51.085   0.7644   26.147   0.7809   26.563   1.1144   25.744   1.0946   51.485   1.0823   50.685   1.0798 0.7998009 1.528831 
1 1 1   23   19    2 o   22.236   1.5388   4.9474   0.6763   5.2423   1.0516   4.7393   0.8832   22.785   2.3076   21.687   2.0362 1.097536 3.077568 
1 1 1   23   19    3 o   24.613   1.3090   6.0910   0.6441   6.3210   0.9268   5.8761   0.8958   25.062   1.8490   24.164   1.8535 0.8983612 2.618076 
1 1 1   23   19    4 o   60.184   0.7356   36.288   0.8854   36.792   1.2632   35.800   1.2413   60.595   1.0424   59.773   1.0383 0.8219261 1.471281 
1 1 1   23   19    5 o   28.250   1.2685   8.0309   0.7145   7.2257   0.9988   8.8748   1.0225   26.792   1.8640   29.707   1.7210 -2.914751 2.536992 
1 1 1   23   19    6 o   18.586   2.1800   3.6436   0.7558   3.8443   0.9586   3.3138   1.2288   19.492   2.4589   17.679   3.6004 1.813602 4.359928 
1 1 1   23   19    7 o   43.606   0.8793   19.065   0.7667   19.518   1.0980   18.635   1.0712   44.110   1.2446   43.102   1.2426 1.008720 1.758692 
1 1 1   23   19    8 o   20.100   1.6969   4.1723   0.6648   3.1699   0.9538   5.1194   0.9272   17.672   2.6988   22.528   2.0579 -4.856010 3.393892 
1 1 1   23   19    9 o   24.298   1.2679   5.9498   0.6156   6.0983   0.8597   5.7936   0.8819   24.614   1.7463   23.983   1.8386 0.6313648 2.535766 
1 1 1   23   19   10 o   44.478   0.8286   19.892   0.7349   19.087   1.0679   20.616   1.0129   43.615   1.2242   45.341   1.1170 -1.726025 1.657241 
1 1 1   23   19   11 o   61.061   0.6812   37.368   0.8313   37.320   1.1972   37.412   1.1552   61.021   0.9810   61.101   0.9453 -0.7968140E-01 1.362313 
1 1 1   23   19   12 o   24.684   1.1707   6.1428   0.5771   6.3578   0.8043   5.9148   0.8285   25.135   1.6000   24.233   1.7094 0.9023457 2.341401 
1 1 1   23   19   13 o   37.366   0.8398   14.015   0.6271   14.058   0.8712   13.970   0.9035   37.428   1.1638   37.305   1.2109 0.1225548 1.679531 
1 1 1   23   19   14 o   21.548   1.3380   4.6695   0.5715   3.8670   0.7823   5.5883   0.8370   19.558   1.9999   23.538   1.7780 -3.980095 2.675993 
1 1 1   23   19   15 o   14.557   1.9845   2.2774   0.5554   2.6889   0.7448   1.7622   0.8334   16.277   2.2879   12.837   3.2432 3.439872 3.968952 
1 1 1   23   19   16 o   21.284   1.2716   4.5647   0.5407   4.3990   0.7434   4.7507   0.7878   20.876   1.7805   21.691   1.8159 -0.8143311 2.543215 
1 1 1   23   19   17 o   8.3072   2.2265   0.5220   0.5096   0.5960   0.7061   0.4415   0.7362   8.4984   3.1411   8.1159   3.1564 0.3825378 4.452962 
1 1 1   23   19   18 o   46.416   0.6691   21.607   0.6211   21.727   0.8726   21.485   0.8841   46.547   0.9374   46.285   0.9550 0.2622719 1.338201 
1 1 1   23   19   19 o   25.197   1.0092   6.3790   0.5078   6.1554   0.6946   6.6356   0.7442   24.727   1.4045   25.668   1.4497 -0.9408092 2.018476 
1 1 1   23   19   20 o   57.144   0.6240   32.725   0.7124   32.220   0.9820   33.285   1.0351   56.683   0.8663   57.606   0.8985 -0.9233971 1.248054 
1 1 1   23   19   21 o   36.288   0.7075   13.228   0.5128   13.327   0.7091   13.120   0.7424   36.434   0.9732   36.141   1.0271 0.2923508 1.414914 
1 1 1   23   19   22 o   36.879   0.6782   13.676   0.4991   13.955   0.6869   13.366   0.7263   37.283   0.9212   36.475   0.9956 0.8073616 1.356383 
1 1 1   23   19   23 o   45.299   0.5881   20.595   0.5324   20.721   0.7392   20.460   0.7674   45.446   0.8132   45.152   0.8498 0.2938156 1.176191 
1 1 1   23   19   24 o   18.632   1.0598   3.5382   0.3915   3.7675   0.5318   3.2668   0.5785   19.313   1.3769   17.951   1.6114 1.361979 2.119536 
1 1 1   23   19   25 o   23.559   0.8279   5.5754   0.3890   5.3578   0.5267   5.8365   0.5769   23.060   1.1420   24.058   1.1990 -0.9987221 1.655850 
1 1 1   23   19   26 o   23.013   0.8169   5.3680   0.3739   5.6636   0.5117   5.0295   0.5475   23.709   1.0792   22.318   1.2267 1.391232 1.633809 
1 1 1   23   19   27 o   11.151   1.5665   1.3271   0.3369   1.2434   0.4683   1.4169   0.4852   10.769   2.2476   11.534   2.1827 -0.7654819 3.133035 
1 1 1   23   19   28 o   34.346   0.5527   11.840   0.3788   11.674   0.5164   12.033   0.5573   34.091   0.7574   34.601   0.8053 -0.5098953 1.105492 
1 1 1   23   19   29 o   5.9492   1.6770   0.1914   0.3032   0.0680   0.4139   0.3344   0.4454   5.3911   2.2649   6.5073   2.4738 -1.116158 3.354055 
1 1 1   23   19   30 o   10.497   1.4676   1.1520   0.3010   0.7520   0.4041   1.6504   0.4511   8.3334   2.3328   12.660   1.7815 -4.326888 2.935261 
1 1 1   23   19   31 o   24.663   0.6330   6.1489   0.3102   6.2718   0.4179   5.9981   0.4628   24.951   0.8375   24.375   0.9494 0.5759621 1.266006 
1 1 1   23   19   32 o   5.5599   1.5648   0.1725   0.2626   0.0594   0.3511   0.3160   0.3956   4.9485   2.0828   6.1713   2.3358 -1.222762 3.129527 
1 1 1   23   19   33 o   15.012   0.8482   2.3115   0.2521   2.4151   0.3386   2.1825   0.3778   15.415   1.0981   14.609   1.2930 0.8063393 1.696391 
1 1 1   23   19   34 o   8.5456   1.6226   0.8020   0.2796   0.8928   0.4388   0.7400   0.3627   8.9173   2.4052   8.1740   2.1786 0.7433281 3.245188 
1 1 1   23   19   35 o   14.644   0.8089   2.2350   0.2317   2.5012   0.3102   1.8994   0.3483   15.689   0.9886   13.599   1.2807 2.090145 1.617848 
1 1 1   23   19   36 o   6.8914   1.4366   0.5232   0.2192   0.6775   0.3020   0.3511   0.3188   7.8149   1.9389   5.9680   2.1205 1.846870 2.873250 
1 1 1   23   19   37 o   23.813   0.5328   5.8201   0.2426   6.0416   0.3050   5.4388   0.4002   24.482   0.6229   23.144   0.8646 1.338268 1.065630 
1 1 1   23   19   38 o   9.8605   0.9598   1.0076   0.1885   0.9237   0.2534   1.1116   0.2822   9.4075   1.3468   10.314   1.3679 -0.9060755 1.919603 
1 1 1   23   19   39 o   4.5250   1.2663   0.1220   0.1720   0.0213   0.2260   0.2606   0.2652   3.8414   1.6458   5.2085   1.9249 -1.367015 2.532571 
1 1 1   23   19   40 o   9.7433   0.8647   1.0032   0.1670   1.1280   0.2330   0.8714   0.2394   10.408   1.1191   9.0784   1.3184 1.329795 1.729340 
1 1 1   23   19   41 o   9.3845   0.8990   0.9356   0.1674   1.0812   0.2398   0.7971   0.2338   10.134   1.1833   8.6349   1.3537 1.499114 1.797956 
1 1 1   23   19   42 o   4.1886   1.1718   0.1367   0.1479   0.1945   0.1923   0.0530   0.2313   4.4475   1.6403   3.9297   1.6738 0.5178001 2.343526 
1 1 1   23   19   43 o   3.0683   1.0111  -0.1456   0.1513  -0.1396   0.2108  -0.1520   0.2174   3.0593   1.4231   3.0773   1.4368 -0.1802039E-01 2.022218 
1 1 1   23   19   44 o   3.3218   1.0422  -0.0383   0.1408   0.0582   0.2026  -0.1284   0.1958   3.6996   1.5708   2.9441   1.3703 0.7554183 2.084498 
1 1 1   23   19   45 o   3.0688   0.9570  -0.0108   0.1139  -0.0258   0.1515   0.0087   0.1727   2.9006   1.2906   3.2370   1.4134 -0.3364258 1.913957 
1 1 1   23   19   46 o   3.3749   0.9762   0.0741   0.1040   0.0492   0.1384   0.1063   0.1577   3.1416   1.3143   3.6083   1.4438 -0.4667444 1.952433 
1 1 1   23   19   47 o   4.2339   0.9658   0.2137   0.0953   0.2550   0.1247   0.1557   0.1479   4.6389   1.2952   3.8288   1.4330 0.8101192 1.931583 
1 1 1   23   19   48 o   6.5992   0.6446   0.4756   0.0837   0.4873   0.1101   0.4595   0.1288   6.7491   0.8156   6.4494   0.9986 0.2997026 1.289290 
1 1 1   23   19   49 o   6.5197   0.6146   0.4643   0.0794   0.4592   0.1051   0.4711   0.1210   6.5171   0.8064   6.5223   0.9278 -0.5179405E-02 1.229264 
1 1 1   23   19   50 o   3.2408   0.8202   0.1079   0.0736   0.1791   0.1001   0.0241   0.1086   3.8491   1.1846   2.6324   1.1347 1.216778 1.640361 
1 1 1   23   19   51 o   3.5543   0.7511   0.1423   0.0667   0.2396   0.0914   0.0310   0.0977   4.5313   1.0312   2.5774   1.0924 1.953935 1.502231 
1 1 1   23   19   52 o   4.0042   0.7537   0.1897   0.0626   0.2355   0.0888   0.1444   0.0882   4.5027   1.0110   3.5057   1.1180 0.9970188 1.507316 
1 1 1   23   19   53 o   5.1666   0.5363   0.2937   0.0529   0.3372   0.0723   0.2437   0.0775   5.6646   0.6382   4.6685   0.8621 0.9961061 1.072670 
1 1 1   23   19   54 o   1.9900   0.6385  -0.0318   0.0555  -0.0056   0.0785  -0.0580   0.0785   2.1360   0.9423   1.8440   0.8618 0.2920357 1.276940 
1 1 1   23   19   55 o   2.9255   0.6701   0.0885   0.0487   0.0334   0.0685   0.1449   0.0693   2.3060   0.9401   3.5450   0.9553 -1.238966 1.340226 
1 1 1   23   19   56 o   3.8594   0.5820   0.1741   0.0442   0.2231   0.0587   0.1099   0.0673   4.6078   0.6371   3.1110   0.9743 1.496791 1.164048 
1 1 1   23   19   57 o   4.4877   0.4171   0.2128   0.0343   0.2172   0.0412   0.2029   0.0615   4.6038   0.4478   4.3717   0.7038 0.2320642 0.8342108 
1 1 1   23   19   58 o   2.9267   0.6456   0.0944   0.0437   0.0590   0.0626   0.1279   0.0609   2.5013   0.9329   3.3520   0.8928 -0.8506794 1.291263 
1 1 1   23   19   59 o   1.9141   0.5942  -0.0072   0.0441   0.0108   0.0625  -0.0250   0.0623   2.0450   0.8707   1.7833   0.8089 0.2617097 1.188451 
1 1 1   23   20    0 o   6.2569   2.6100   0.4780   0.7743   0.4780   0.7743   0.4780   0.7743   6.2569   3.6912   6.2569   3.6912 0.000000 0.000000 
1 1 1   23   20    1 o   32.292   0.9281   10.474   0.5994   10.412   0.8500   10.535   0.8454   32.196   1.3200   32.387   1.3051 -0.1912766 1.856228 
1 1 1   23   20    2 o   27.892   1.0517   7.8217   0.5864   7.8995   0.8449   7.7494   0.8145   28.024   1.5075   27.761   1.4670 0.2633343 2.103432 
1 1 1   23   20    3 o   10.598   2.2973   1.1143   0.5540   1.6050   0.8004   0.6630   0.7677   12.279   3.2196   8.9174   3.2780 3.361664 4.594693 
1 1 1   23   20    4 o   21.081   1.3532   4.5046   0.5682   4.7729   0.7852   4.2098   0.8232   21.753   1.8049   20.408   2.0168 1.345108 2.706483 
1 1 1   23   20    5 o   21.261   1.4390   4.5845   0.6093   4.7571   0.8346   4.3875   0.8917   21.703   1.9227   20.819   2.1416 0.8847942 2.878044 
1 1 1   23   20    6 o   22.863   1.2713   5.2775   0.5806   5.3714   0.8066   5.1765   0.8365   23.080   1.7475   22.647   1.8468 0.4334431 2.542528 
1 1 1   23   20    7 o   19.773   1.5009   3.9497   0.5924   3.8199   0.8080   4.1006   0.8711   19.428   2.0794   20.119   2.1648 -0.6909695 3.001722 
1 1 1   23   20    8 o   26.231   1.1070   6.9168   0.5798   6.3727   0.8033   7.5083   0.8376   25.153   1.5969   27.310   1.5334 -2.156898 2.213946 
1 1 1   23   20    9 o   58.983   0.6849   34.878   0.8076   35.134   1.1609   34.637   1.1243   59.191   0.9807   58.775   0.9564 0.4159431 1.369839 
1 1 1   23   20   10 o   11.601   2.1917   1.4079   0.5679   0.5625   0.8132   2.2125   0.7934   8.7337   3.3361   14.467   2.8432 -5.733812 4.383306 
1 1 1   23   20   11 o   7.8854   2.1866   0.1750   0.5635  -0.6093   0.8236   0.8650   0.7726   6.2047   2.8579   9.5661   3.3103 -3.361314 4.373298 
1 1 1   23   20   12 o   25.242   1.1060   6.4308   0.5561   6.2881   0.8191   6.5528   0.7574   24.972   1.6400   25.511   1.4843 -0.5394039 2.212020 
1 1 1   23   20   13 o   22.078   1.1312   4.9199   0.4987   5.0245   0.6905   4.8058   0.7210   22.330   1.5461   21.827   1.6516 0.5032387 2.262316 
1 1 1   23   20   14 o   7.3744   2.0765   0.2917   0.4653   0.4536   0.6413   0.1117   0.6761   7.8025   2.9678   6.9462   2.9052 0.8563414 4.153085 
1 1 1   23   20   15 f   10.064   2.1799   1.0241   0.4786   0.8330   0.6303   1.2845   0.7356   9.1296   2.9930   10.999   3.1702 -1.869433 4.359834 
1 1 1   23   20   16 o   30.649   0.8025   9.4656   0.4905   9.8520   0.6772   9.0393   0.7113   31.316   1.0812   29.982   1.1862 1.333576 1.605038 
1 1 1   23   20   17 o   12.901   1.7606   1.8131   0.4364   2.3271   0.5962   1.2196   0.6406   15.129   1.9703   10.673   2.9184 4.455860 3.521250 
1 1 1   23   20   18 o   18.303   1.2047   3.4214   0.4375   3.7296   0.6018   3.0759   0.6371   19.203   1.5669   17.403   1.8304 1.799446 2.409463 
1 1 1   23   20   19 o   17.244   1.2211   3.0166   0.4207   3.0069   0.5816   3.0273   0.6093   17.220   1.6887   17.267   1.7644 -0.4714394E-01 2.442257 
1 1 1   23   20   20 o   24.226   0.9094   5.9265   0.4401   6.1017   0.6128   5.7399   0.6323   24.603   1.2454   23.850   1.3256 0.7531986 1.818887 
1 1 1   23   20   21 o   21.437   0.9557   4.6407   0.4096   4.5949   0.5707   4.6894   0.5881   21.330   1.3379   21.544   1.3650 -0.2139683 1.911328 
1 1 1   23   20   22 o   7.1171   1.9021   0.3759   0.3771   0.2014   0.5210   0.5679   0.5465   6.4153   2.6007   7.8189   2.7763 -1.403602 3.804170 
1 1 1   23   20   23 o   19.742   0.9663   3.9461   0.3810   3.9411   0.5250   3.9517   0.5538   19.736   1.3302   19.749   1.4020 -0.1366234E-01 1.932591 
1 1 1   23   20   24 o   14.388   1.2294   2.1151   0.3531   2.1018   0.4847   2.1301   0.5156   14.349   1.6889   14.427   1.7869 -0.7856655E-01 2.458725 
1 1 1   23   20   25 f   17.106   1.0216   2.9800   0.3487   3.0970   0.4840   2.8538   0.5028   17.466   1.3856   16.745   1.5015 0.7214413 2.043123 
1 1 1   23   20   26 o   15.610   1.0832   2.4662   0.3363   2.1314   0.4559   2.8656   0.4979   14.447   1.5779   16.772   1.4843 -2.324569 2.166368 
1 1 1   23   20   27 o   10.807   1.5626   1.2483   0.3256   1.0865   0.4396   1.4449   0.4845   10.009   2.2508   11.605   2.1680 -1.596016 3.125133 
1 1 1   23   20   28 o   16.409   0.9385   2.7218   0.3060   2.5803   0.4066   2.9067   0.4649   15.931   1.2761   16.886   1.3764 -0.9553242 1.876980 
1 1 1   23   20   29 o   31.011   0.5567   9.6705   0.3439   9.5194   0.4642   9.8542   0.5119   30.752   0.7547   31.270   0.8185 -0.5180302 1.113334 
1 1 1   23   20   30 o   27.129   0.5767   7.3716   0.3096   7.0850   0.4060   7.7700   0.4787   26.517   0.7656   27.741   0.8628 -1.224041 1.153491 
1 1 1   23   20   31 o   23.301   0.6018   5.4588   0.2785   5.2779   0.3700   5.6954   0.4230   22.868   0.8089   23.733   0.8913 -0.8641891 1.203622 
1 1 1   23   20   32 o   5.2370   1.4808   0.0958   0.2588   0.3696   0.3488  -0.2396   0.3860   6.1960   2.2161   4.2780   1.9646 1.918016 2.961528 
1 1 1   23   20   33 o   5.1382   1.4620   0.1545   0.2331   0.2338   0.3241   0.0695   0.3356   5.4390   2.0986   4.8374   2.0362 0.6015196 2.924023 
1 1 1   23   20   34 o   4.6405   1.3747   0.0688   0.2145   0.0256   0.2920   0.1194   0.3160   4.3858   1.8747   4.8953   2.0112 -0.5095248 2.749469 
1 1 1   23   20   35 o   8.9895   1.1395   0.8707   0.1990   0.9482   0.2747   0.7852   0.2886   9.5300   1.4415   8.4489   1.7651 1.081024 2.278930 
1 1 1   23   20   36 o   25.628   0.4469   6.6258   0.2267   6.5799   0.2996   6.6873   0.3468   25.542   0.5866   25.714   0.6744 -0.1724243 0.8938074 
1 1 1   23   20   37 o   14.698   0.6238   2.2168   0.1828   2.3465   0.2539   2.0775   0.2633   15.162   0.8374   14.235   0.9247 0.9270792 1.247523 
1 1 1   23   20   38 o   11.478   0.7175   1.3634   0.1641   1.3740   0.2235   1.3510   0.2418   11.543   0.9682   11.413   1.0593 0.1308975 1.435049 
1 1 1   23   20   39 o   14.368   0.5414   2.1066   0.1547   2.0783   0.2072   2.1423   0.2324   14.275   0.7257   14.461   0.8037 -0.1863499 1.082888 
1 1 1   23   20   40 o   14.336   0.5401   2.1414   0.1520   2.3633   0.2041   1.8650   0.2278   15.224   0.6704   13.447   0.8470 1.776702 1.080222 
1 1 1   23   20   41 o   10.932   0.6183   1.2574   0.1330   1.3842   0.1795   1.1033   0.1980   11.594   0.7743   10.269   0.9642 1.324394 1.236615 
1 1 1   23   20   42 o   4.7371   1.1232   0.2480   0.1324   0.3503   0.1812   0.1305   0.1941   5.4595   1.5730   4.0147   1.6038 1.444824 2.246496 
1 1 1   23   20   43 o   5.4399   1.1160   0.3456   0.1271   0.3037   0.1654   0.4059   0.1985   5.0838   1.5148   5.7960   1.6391 -0.7122421 2.231918 
1 1 1   23   20   44 o   5.3527   1.0490   0.3372   0.1147   0.3114   0.1489   0.3747   0.1798   5.1413   1.4075   5.5641   1.5557 -0.4228029 2.097968 
1 1 1   23   20   45 o   4.4507   1.0468   0.2350   0.1089   0.2195   0.1492   0.2527   0.1592   4.3212   1.4562   4.5802   1.5042 -0.2589564 2.093603 
1 1 1   23   20   46 o   12.564   0.4059   1.6153   0.1015   1.4512   0.1363   1.8202   0.1522   11.853   0.5748   13.276   0.5732 -1.422787 0.8117697 
1 1 1   23   20   47 o   2.9464   0.8653   0.0570   0.0860   0.0973   0.1129   0.0013   0.1329   3.1616   1.2346   2.7313   1.2126 0.4302740 1.730520 
1 1 1   23   20   48 o   7.8553   0.4731   0.6561   0.0734   0.6893   0.0984   0.6143   0.1103   8.1187   0.6060   7.5919   0.7267 0.5268230 0.9462401 
1 1 1   23   20   49 o   3.2026   0.8354   0.1095   0.0720   0.1394   0.0983   0.0748   0.1058   3.4594   1.1817   2.9458   1.1812 0.5135996 1.670828 
1 1 1   23   20   50 o   5.7462   0.5444   0.3513   0.0622   0.3066   0.0839   0.4059   0.0927   5.3350   0.7866   6.1573   0.7527 -0.8222995 1.088731 
1 1 1   23   20   51 o   4.1842   0.7292   0.2004   0.0610   0.1543   0.0811   0.2605   0.0926   3.6255   1.0551   4.7429   1.0068 -1.117416 1.458401 
1 1 1   23   20   52 o   3.3195   0.7416   0.1272   0.0550   0.1272   0.0754   0.1273   0.0803   3.3186   1.0300   3.3204   1.0672 -0.1801014E-02 1.483137 
1 1 1   23   20   53 o   5.5806   0.4295   0.3329   0.0468   0.3822   0.0632   0.2732   0.0695   6.0804   0.5196   5.0808   0.6840 0.9995685 0.8589679 
1 1 1   23   20   54 o   2.3796   0.6683   0.0406   0.0483   0.0625   0.0678   0.0180   0.0688   2.5770   0.9692   2.1822   0.9204 0.3948081 1.336599 
1 1 1   23   20   55 o   2.7061   0.6375   0.0754   0.0429   0.1138   0.0600   0.0353   0.0614   3.1653   0.9032   2.2469   0.9000 0.9183905 1.275051 
1 1 1   23   20   56 o   2.6013   0.6387   0.0704   0.0406   0.0761   0.0593   0.0653   0.0558   2.6777   0.9181   2.5250   0.8880 0.1527646 1.277308 
1 1 1   23   20   57 o   2.8132   0.6402   0.0847   0.0436   0.0415   0.0632   0.1239   0.0602   2.3264   0.9197   3.3001   0.8908 -0.9737082 1.280350 
1 1 1   23   21    0 o   18.094   1.3606   3.4026   0.6824   3.4026   0.6824   3.4026   0.6824   18.094   1.9242   18.094   1.9242 0.000000 0.000000 
1 1 1   23   21    1 o   56.085   0.6218   31.509   0.6972   30.231   0.9721   32.864   1.0004   54.913   0.8852   57.257   0.8736 -2.343304 1.243639 
1 1 1   23   21    2 o   42.888   0.6821   18.447   0.5850   18.135   0.8230   18.766   0.8318   42.521   0.9677   43.255   0.9616 -0.7335548 1.364218 
1 1 1   23   21    3 o   20.303   1.2150   4.1604   0.4932   4.2886   0.7038   4.0367   0.6914   20.612   1.7073   19.995   1.7290 0.6169548 2.429918 
1 1 1   23   21    4 o   11.129   2.1835   1.2800   0.5179   0.8505   0.7069   1.7778   0.7611   9.3617   3.1697   12.896   3.0040 -3.533839 4.367008 
1 1 1   23   21    5 o   10.653   2.1377   1.2078   0.4798   1.3709   0.6548   1.0187   0.7052   11.335   2.8814   9.9719   3.1586 1.363108 4.275448 
1 1 1   23   21    6 o   14.655   1.6675   2.1850   0.4883   2.1049   0.6728   2.2742   0.7097   14.374   2.3404   14.936   2.3759 -0.5624189 3.335047 
1 1 1   23   21    7 o   31.468   0.8942   9.8625   0.5544   9.4311   0.7176   10.501   0.8731   30.636   1.1712   32.301   1.3515 -1.665201 1.788333 
1 1 1   23   21    8 o   40.191   0.7022   16.232   0.5637   16.940   0.7905   15.499   0.8041   41.088   0.9620   39.294   1.0232 1.794212 1.404386 
1 1 1   23   21    9 o   18.746   1.3138   3.5610   0.4924   3.7078   0.6999   3.4172   0.6928   19.133   1.8290   18.360   1.8866 0.7725964 2.627658 
1 1 1   23   21   10 o   16.111   1.4861   2.6471   0.4775   2.8757   0.6752   2.4184   0.6753   16.820   2.0070   15.401   2.1923 1.419168 2.972256 
1 1 1   23   21   11 o   24.153   1.0145   5.8897   0.4894   5.5211   0.6908   6.2612   0.6934   23.388   1.4769   24.919   1.3914 -1.531223 2.029070 
1 1 1   23   21   12 o   64.096   0.5876   41.179   0.7516   40.752   1.0265   41.673   1.1034   63.744   0.8052   64.448   0.8560 -0.7040901 1.175200 
1 1 1   23   21   13 o   18.438   1.3238   3.4565   0.4881   3.4171   0.6938   3.4952   0.6868   18.330   1.8924   18.545   1.8516 -0.2148533 2.647540 
1 1 1   23   21   14 o   30.307   0.8449   9.2498   0.5120   9.5113   0.7271   8.9924   0.7212   30.735   1.1829   29.880   1.2068 0.8543167 1.689877 
1 1 1   23   21   15 o   28.471   0.9149   8.2105   0.5164   8.4730   0.6929   7.8826   0.7744   29.002   1.1946   27.939   1.3859 1.063755 1.829702 
1 1 1   23   21   16 o   11.395   1.7975   1.3955   0.3993   1.4385   0.5513   1.3480   0.5790   11.599   2.4522   11.190   2.6289 0.4094152 3.595059 
1 1 1   23   21   17 o   12.389   1.6018   1.5911   0.3832   1.1423   0.5161   2.1425   0.5721   10.302   2.5217   14.476   1.9759 -4.174346 3.203632 
1 1 1   23   21   18 o   22.732   0.8690   5.2195   0.3943   5.2844   0.5427   5.1469   0.5739   22.889   1.1855   22.574   1.2710 0.3142681 1.738082 
1 1 1   23   21   19 o   6.5905   1.8206   0.2534   0.3563   0.0431   0.4903   0.4890   0.5189   5.7642   2.4453   7.4167   2.6981 -1.652507 3.641280 
1 1 1   23   21   20 o   33.840   0.6029   11.543   0.4069   12.326   0.5692   10.724   0.5819   35.026   0.8125   32.654   0.8910 2.371819 1.205788 
1 1 1   23   21   21 o   13.310   1.2566   1.8139   0.3343   1.7937   0.4639   1.8356   0.4822   13.238   1.7523   13.383   1.8017 -0.1450005 2.513289 
1 1 1   23   21   22 o   32.386   0.5818   10.556   0.3764   10.761   0.5224   10.334   0.5427   32.719   0.7983   32.053   0.8466 0.6657372 1.163639 
1 1 1   23   21   23 o   5.0996   1.5888  -0.0933   0.3152  -0.0696   0.4315  -0.1203   0.4614   5.0777   2.2254   5.1215   2.2683 -0.4380751E-01 3.177695 
1 1 1   23   21   24 o   26.696   0.6658   7.2109   0.3541   7.5482   0.4872   6.8333   0.5155   27.372   0.8900   26.021   0.9906 1.351427 1.331684 
1 1 1   23   21   25 o   11.912   1.2700   1.4552   0.3011   1.2789   0.4077   1.6667   0.4466   11.116   1.8340   12.708   1.7574 -1.591792 2.540074 
1 1 1   23   21   26 o   13.280   1.1700   1.8149   0.3103   1.7167   0.4259   1.9259   0.4531   12.899   1.6508   13.661   1.6583 -0.7615128 2.339947 
1 1 1   23   21   27 o   8.9501   1.5860   0.8828   0.2934   0.5648   0.4111   1.2130   0.4188   7.3266   2.4172   10.574   2.0539 -3.246997 3.171926 
1 1 1   23   21   28 o   11.481   1.3115   1.4260   0.2868   1.5860   0.3834   1.2228   0.4320   12.389   1.5474   10.573   2.1179 1.815712 2.622943 
1 1 1   23   21   29 o   7.2028   1.6343   0.5610   0.2697   0.6437   0.3583   0.4529   0.4096   7.6434   2.2154   6.7623   2.4032 0.8811183 3.268542 
1 1 1   23   21   30 o   17.354   0.7966   3.0819   0.2745   3.1357   0.3687   3.0149   0.4110   17.548   1.0506   17.160   1.1976 0.3875713 1.593166 
1 1 1   23   21   31 f   24.604   0.5241   6.1203   0.2569   6.1833   0.3493   6.0460   0.3792   24.753   0.7056   24.454   0.7753 0.2993050 1.048296 
1 1 1   23   21   32 o   22.751   0.5242   5.2258   0.2371   5.1693   0.3175   5.2971   0.3564   22.625   0.7017   22.877   0.7790 -0.2521267 1.048409 
1 1 1   23   21   33 o   5.5156   1.3992   0.2968   0.1965   0.2755   0.2701   0.3207   0.2864   5.3679   1.9472   5.6634   2.0099 -0.2954998 2.798407 
1 1 1   23   21   34 o   7.0576   1.2895   0.5681   0.1915   0.7676   0.2659   0.3532   0.2759   8.3432   1.6524   5.7721   1.9802 2.571050 2.579078 
1 1 1   23   21   35 o   3.7297   1.1687  -0.0646   0.1757  -0.1634   0.2421   0.0454   0.2554   3.3239   1.5380   4.1355   1.7601 -0.8116851 2.337384 
1 1 1   23   21   36 f   7.7467   1.1263   0.6757   0.1702   0.7677   0.2291   0.5625   0.2541   8.5023   1.3475   6.9911   1.8051 1.511240 2.252633 
1 1 1   23   21   37 o   12.343   0.6644   1.5698   0.1632   1.3676   0.2241   1.7980   0.2381   11.484   0.9759   13.202   0.9019 -1.717737 1.328776 
1 1 1   23   21   38 o   14.500   0.5257   2.1783   0.1502   2.3352   0.2008   1.9794   0.2262   15.134   0.6635   13.865   0.8156 1.268566 1.051332 
1 1 1   23   21   39 o   9.7308   0.7171   1.0015   0.1386   1.0766   0.1907   0.9174   0.2018   10.154   0.9390   9.3076   1.0840 0.8463326 1.434112 
1 1 1   23   21   40 o   6.1010   1.0641   0.4235   0.1277   0.3672   0.1656   0.5061   0.2006   5.6283   1.4590   6.5736   1.5493 -0.9453259 2.128127 
1 1 1   23   21   41 o   10.372   0.5405   1.1020   0.1112   1.0175   0.1466   1.2167   0.1709   9.9204   0.7387   10.823   0.7893 -0.9024849 1.081043 
1 1 1   23   21   42 o   9.0281   0.6100   0.8628   0.1084   0.8957   0.1433   0.8188   0.1658   9.2745   0.7725   8.7817   0.9442 0.4928503 1.219969 
1 1 1   23   21   43 o   4.1493   0.9430   0.1918   0.0976   0.2977   0.1339   0.0718   0.1426   5.0202   1.3174   3.2784   1.3497 1.741895 1.886069 
1 1 1   23   21   44 o   2.9037   0.8895   0.0225   0.0954   0.0362   0.1318   0.0075   0.1382   2.9515   1.2605   2.8559   1.2554 0.9558606E-01 1.778960 
1 1 1   23   21   45 o   3.0998   0.8995   0.0757   0.0893   0.0793   0.1230   0.0716   0.1297   3.1025   1.2615   3.0971   1.2825 0.5380154E-02 1.798933 
1 1 1   23   21   46 o   9.1160   0.4836   0.8857   0.0873   0.8192   0.1294   0.9413   0.1183   8.7578   0.7387   9.4742   0.6244 -0.7163963 0.9672623 
1 1 1   23   21   47 o   3.3645   0.8922   0.1237   0.0811   0.1153   0.1121   0.1329   0.1175   3.2859   1.2434   3.4430   1.2797 -0.1571176 1.784349 
1 1 1   23   21   48 o   3.0262   0.8257   0.0789   0.0749   0.1432   0.1052   0.0128   0.1066   3.5027   1.2209   2.5496   1.1119 0.9530814 1.651305 
1 1 1   23   21   49 o   6.4159   0.4705   0.4376   0.0598   0.4674   0.0812   0.4022   0.0884   6.6851   0.6071   6.1467   0.7191 0.5383883 0.9410815 
1 1 1   23   21   50 o   4.0813   0.6920   0.1961   0.0566   0.2376   0.0775   0.1489   0.0827   4.6025   0.8737   3.5600   1.0734 1.042457 1.384009 
1 1 1   23   21   51 o   4.0468   0.7068   0.1870   0.0560   0.1723   0.0718   0.2100   0.0894   3.8745   0.9352   4.2191   1.0600 -0.3445768 1.413571 
1 1 1   23   21   52 o   2.4320   0.6835   0.0441   0.0498   0.0318   0.0678   0.0584   0.0734   2.2855   0.9342   2.5785   0.9979 -0.2930682 1.366940 
1 1 1   23   21   53 o   2.6666   0.6588   0.0647   0.0472   0.1197   0.0674   0.0116   0.0662   3.2345   0.9674   2.0986   0.8945 1.135936 1.317580 
1 1 1   23   21   54 o   2.2290   0.6370   0.0302   0.0447   0.0098   0.0638   0.0500   0.0627   2.0529   0.8767   2.4052   0.9243 -0.3522842 1.273923 
1 1 1   23   21   55 o   3.4686   0.5302   0.1314   0.0357   0.1116   0.0480   0.1559   0.0534   3.1682   0.7644   3.7691   0.7350 -0.6009314 1.060489 
1 1 1   23   21   56 o   1.9273   0.5775   0.0100   0.0385   0.0083   0.0523   0.0120   0.0568   1.8786   0.7980   1.9760   0.8349 -0.9740448E-01 1.154982 
1 1 1   23   22    0 o   17.549   1.3774   3.2187   0.6690   3.2187   0.6690   3.2187   0.6690   17.549   1.9480   17.549   1.9480 0.000000 0.000000 
1 1 1   23   22    1 o   66.834   0.5648   44.752   0.7544   46.376   1.0898   43.258   1.0455   67.996   0.8014   65.672   0.7960 2.324036 1.129514 
1 1 1   23   22    2 o   11.077   1.9161   1.3255   0.4266   1.6374   0.5990   1.0047   0.6075   12.405   2.5023   9.7487   2.9026 2.656001 3.832285 
1 1 1   23   22    3 o   28.161   0.8342   8.0009   0.4688   8.4873   0.6567   7.4954   0.6694   29.044   1.1306   27.279   1.2270 1.764709 1.668479 
1 1 1   23   22    4 f   17.598   1.2668   3.1561   0.4441   3.4166   0.6218   2.8847   0.6346   18.356   1.6937   16.839   1.8843 1.516886 2.533659 
1 1 1   23   22    5 o   33.857   0.7218   11.510   0.4885   11.136   0.6781   11.914   0.7043   33.285   1.0185   34.428   1.0229 -1.142208 1.443530 
1 1 1   23   22    6 o   22.262   0.9878   5.0075   0.4392   5.0680   0.6080   4.9415   0.6352   22.409   1.3566   22.115   1.4362 0.2935390 1.975587 
1 1 1   23   22    7 o   9.7142   1.9848   1.0080   0.4086   1.1024   0.5628   0.9027   0.5942   10.133   2.7197   9.2953   2.8916 0.8378487 3.969660 
1 1 1   23   22    8 o   18.422   1.2188   3.4736   0.4398   3.5941   0.5730   3.3009   0.6859   18.845   1.5204   17.999   1.9054 0.8459339 2.437647 
1 1 1   23   22    9 o   16.755   1.2307   2.8450   0.4117   2.7247   0.5627   2.9836   0.6040   16.378   1.7178   17.131   1.7629 -0.7533550 2.461409 
1 1 1   23   22   10 o   30.015   0.7232   9.0661   0.4337   9.1738   0.6011   8.9493   0.6262   30.206   0.9951   29.824   1.0498 0.3811016 1.446464 
1 1 1   23   22   11 o   16.282   1.2130   2.7074   0.3931   2.8613   0.5411   2.5354   0.5721   16.790   1.6114   15.774   1.8134 1.016315 2.425919 
1 1 1   23   22   12 o   21.988   0.9046   4.8643   0.3970   4.6039   0.5405   5.1694   0.5849   21.353   1.2655   22.622   1.2928 -1.268608 1.809135 
1 1 1   23   22   13 o   6.8957   1.9065   0.3099   0.3843   0.1781   0.5354   0.4499   0.5520   6.4049   2.6225   7.3865   2.7678 -0.9816065 3.812922 
1 1 1   23   22   14 o   8.6801   1.9415   0.7861   0.3801   0.9011   0.5319   0.6662   0.5434   9.1767   2.7121   8.1835   2.7790 0.9931908 3.883080 
1 1 1   23   22   15 o   7.3732   1.9555   0.4510   0.3885   0.4295   0.5255   0.4770   0.5770   7.2007   2.7002   7.5456   2.8294 -0.3448825 3.911043 
1 1 1   23   22   16 o   7.0507   1.8752   0.4080   0.3578   0.4052   0.4809   0.4115   0.5357   6.9420   2.5869   7.1594   2.7155 -0.2174501 3.750491 
1 1 1   23   22   17 o   39.403   0.5994   15.609   0.4723   15.968   0.6745   15.265   0.6615   39.847   0.8463   38.959   0.8490 0.8873672 1.198778 
1 1 1   23   22   18 o   13.649   1.3580   1.9193   0.3686   2.1979   0.5309   1.6601   0.5120   14.626   1.8149   12.671   2.0206 1.955275 2.716002 
1 1 1   23   22   19 o   30.244   0.6616   9.2183   0.4001   9.1641   0.5716   9.2704   0.5601   30.153   0.9479   30.334   0.9233 -0.1804790 1.323212 
1 1 1   23   22   20 o   5.5841   1.6552   0.0763   0.3126  -0.0064   0.4311   0.1680   0.4539   5.2461   2.2610   5.9222   2.4180 -0.6761217 3.310447 
1 1 1   23   22   21 o   7.3138   1.6734   0.5099   0.3134   0.8823   0.4268   0.0741   0.4618   8.9796   2.3495   5.6480   2.3835 3.331685 3.346802 
1 1 1   23   22   22 o   15.433   0.9914   2.4660   0.3017   2.7372   0.4104   2.1473   0.4449   16.402   1.2512   14.464   1.5381 1.937565 1.982730 
1 1 1   23   22   23 o   14.915   0.9894   2.2642   0.2942   2.1060   0.3967   2.4574   0.4384   14.344   1.3827   15.487   1.4156 -1.142176 1.978780 
1 1 1   23   22   24 o   25.244   0.6295   6.4109   0.3162   6.1699   0.4231   6.7160   0.4760   24.719   0.8558   25.769   0.9235 -1.050350 1.259071 
1 1 1   23   22   25 o   18.003   0.8023   3.2845   0.2877   3.1392   0.3863   3.4652   0.4309   17.568   1.0996   18.438   1.1686 -0.8694363 1.604560 
1 1 1   23   22   26 o   6.3145   1.6028   0.3388   0.2681   0.1273   0.3628   0.5931   0.3978   5.2278   2.1527   7.4012   2.3753 -2.173372 3.205666 
1 1 1   23   22   27 o   30.733   0.4666   9.5206   0.2865   9.7182   0.3993   9.3109   0.4114   31.068   0.6427   30.398   0.6766 0.6692028 0.9332140 
1 1 1   23   22   28 o   10.717   1.0295   1.1951   0.2196   1.2178   0.2982   1.1683   0.3245   10.850   1.3744   10.584   1.5332 0.2658167 2.059012 
1 1 1   23   22   29 o   16.573   0.6432   2.7880   0.2124   2.7528   0.2870   2.8306   0.3157   16.469   0.8713   16.678   0.9465 -0.2088966 1.286451 
1 1 1   23   22   30 o   8.0347   1.2522   0.7233   0.2003   0.8903   0.2711   0.5228   0.2970   9.2212   1.4703   6.8483   2.0275 2.372922 2.504460 
1 1 1   23   22   31 o   14.298   0.6904   2.1244   0.1938   2.5211   0.2702   1.7036   0.2782   15.733   0.8586   12.864   1.0815 2.868455 1.380824 
1 1 1   23   22   32 o   11.815   0.9843   1.4511   0.2263   1.5785   0.3708   1.3755   0.2857   12.158   1.5248   11.472   1.2452 0.6867781 1.968632 
1 1 1   23   22   33 o   11.827   0.7787   1.4536   0.1832   1.4527   0.2469   1.4548   0.2733   11.846   1.0423   11.808   1.1572 0.3778934E-01 1.557407 
1 1 1   23   22   34 o   4.8541   1.2827   0.2097   0.1691   0.1261   0.2248   0.3186   0.2566   4.2722   1.7181   5.4360   1.9052 -1.163720 2.565441 
1 1 1   23   22   35 o   4.4795   1.2647   0.1581   0.1692   0.1851   0.2141   0.1132   0.2760   4.4983   1.7136   4.4607   1.8604 0.3758574E-01 2.529316 
1 1 1   23   22   36 o   5.4806   1.1977   0.3497   0.1471   0.4101   0.1985   0.2761   0.2192   5.9434   1.6243   5.0178   1.7605 0.9256134 2.395318 
1 1 1   23   22   37 o   5.0545   1.1583   0.2913   0.1399   0.3865   0.1902   0.1789   0.2067   5.7463   1.5979   4.3627   1.6774 1.383567 2.316633 
1 1 1   23   22   38 o   13.236   0.4968   1.8012   0.1314   1.7973   0.1815   1.8055   0.1903   13.229   0.6862   13.242   0.7187 -0.1315498E-01 0.9936535 
1 1 1   23   22   39 o   9.3708   0.6323   0.9250   0.1180   0.9571   0.1612   0.8881   0.1730   9.5713   0.8423   9.1704   0.9433 0.4008913 1.264660 
1 1 1   23   22   40 o   3.5628   1.0001   0.0992   0.1093   0.1549   0.1470   0.0304   0.1634   3.8837   1.4338   3.2418   1.3946 0.6418803 2.000194 
1 1 1   23   22   41 o   11.402   0.4594   1.3514   0.1034   1.3898   0.1368   1.3004   0.1578   11.626   0.5884   11.178   0.7058 0.4476852 0.9188981 
1 1 1   23   22   42 o   3.0559   0.9089   0.0493   0.0946   0.0226   0.1293   0.0801   0.1387   2.8573   1.2350   3.2545   1.3339 -0.3971741 1.817878 
1 1 1   23   22   43 o   3.0101   0.8801   0.0628   0.0864   0.0393   0.1174   0.0905   0.1275   2.8151   1.1955   3.2050   1.2918 -0.3899801 1.760137 
1 1 1   23   22   44 o   3.3908   0.8792   0.1187   0.0807   0.0591   0.1096   0.1894   0.1193   2.8617   1.1815   3.9198   1.3024 -1.058116 1.758447 
1 1 1   23   22   45 o   2.8832   0.8328   0.0641   0.0761   0.0575   0.1059   0.0712   0.1095   2.8242   1.1630   2.9421   1.1924 -0.1178899 1.665660 
1 1 1   23   22   46 o   5.4685   0.6488   0.3380   0.0682   0.3845   0.0939   0.2862   0.0991   5.9749   0.7855   4.9621   1.0328 1.012873 1.297616 
1 1 1   23   22   47 o   3.4868   0.8221   0.1426   0.0675   0.1559   0.0936   0.1283   0.0974   3.6214   1.1510   3.3521   1.1741 0.2692885 1.644131 
1 1 1   23   22   48 f   5.0853   0.6656   0.2926   0.0658   0.3386   0.0927   0.2460   0.0933   5.5839   0.8304   4.5868   1.0405 0.9970932 1.331192 
1 1 1   23   22   49 o   2.2053   0.6951  -0.0172   0.0629  -0.0464   0.0887   0.0123   0.0892   2.0377   0.9383   2.3729   1.0258 -0.3352101 1.390224 
1 1 1   23   22   50 o   2.4458   0.7036   0.0234   0.0582  -0.0392   0.0822   0.0861   0.0824   1.9902   0.9109   2.9014   1.0727 -0.9112427 1.407291 
1 1 1   23   22   51 o   2.5938   0.7003   0.0419   0.0525  -0.0050   0.0672   0.1152   0.0841   1.9912   0.8755   3.1963   1.0931 -1.205086 1.400520 
1 1 1   23   22   52 o   2.8592   0.6602   0.0868   0.0457   0.0470   0.0645   0.1267   0.0646   2.3920   0.9335   3.3263   0.9337 -0.9342422 1.320329 
1 1 1   23   22   53 o   2.1930   0.6234   0.0261   0.0434   0.0585   0.0616  -0.0057   0.0611   2.4881   0.9264   1.8978   0.8344 0.5903177 1.246764 
1 1 1   23   22   54 f   2.0385   0.5952   0.0184   0.0399   0.0364   0.0564   0.0004   0.0565   2.2024   0.8692   1.8746   0.8133 0.3277248 1.190324 
1 1 1   23   22   55 o   2.3091   0.7240  -0.0151   0.0664   0.0282   0.1020  -0.0468   0.0875   2.5989   1.1094   2.0193   0.9306 0.5795968 1.448023 
1 1 1   23   23    0 o   67.850   0.5195   46.133   0.9967   46.133   0.9967   46.133   0.9967   67.850   0.7347   67.850   0.7347 0.000000 0.000000 
1 1 1   23   23    1 o   32.257   0.6786   10.472   0.4365   10.532   0.5963   10.404   0.6408   32.363   0.9212   32.151   0.9966 0.2114830 1.357139 
1 1 1   23   23    2 o   24.760   0.8036   6.1811   0.3976   6.1483   0.5515   6.2165   0.5739   24.695   1.1166   24.824   1.1559 -0.1293125 1.607113 
1 1 1   23   23    3 o   6.8490   1.8484   0.3407   0.3581   0.4998   0.5086   0.1844   0.5042   7.4278   2.6743   6.2702   2.5524 1.157606 3.696847 
1 1 1   23   23    4 o   25.298   0.7709   6.4545   0.3897   6.5359   0.5420   6.3673   0.5608   25.468   1.0640   25.128   1.1158 0.3401051 1.541790 
1 1 1   23   23    5 o   7.3315   1.8982   0.4149   0.3832   0.7463   0.5436   0.0877   0.5403   8.5135   2.7796   6.1494   2.5857 2.364089 3.796365 
1 1 1   23   23    6 o   18.974   1.0030   3.6594   0.3796   3.7976   0.5242   3.5070   0.5503   19.364   1.3536   18.585   1.4804 0.7787113 2.005957 
1 1 1   23   23    7 o   20.967   0.8867   4.4150   0.3705   3.9879   0.5015   4.9283   0.5497   19.857   1.2628   22.077   1.2450 -2.220871 1.773342 
1 1 1   23   23    8 f   30.918   0.6718   9.6562   0.4139   10.228   0.5738   9.0354   0.5977   31.887   0.8998   29.950   0.9978 1.937597 1.343563 
1 1 1   23   23    9 o   15.698   1.1414   2.5325   0.3553   2.7371   0.4858   2.2973   0.5208   16.409   1.4803   14.987   1.7377 1.421902 2.282727 
1 1 1   23   23   10 o   33.694   0.6045   11.411   0.4073   11.150   0.5678   11.687   0.5845   33.298   0.8526   34.090   0.8572 -0.7916145 1.209030 
1 1 1   23   23   11 o   26.623   0.7200   7.1462   0.3834   7.1063   0.5394   7.1869   0.5449   26.548   1.0160   26.697   1.0205 -0.1491394 1.440035 
1 1 1   23   23   12 o   31.328   0.6169   9.8757   0.3863   9.8560   0.5362   9.8969   0.5568   31.299   0.8566   31.357   0.8879 -0.5788231E-01 1.233764 
1 1 1   23   23   13 o   7.1302   1.7894   0.4795   0.3205   0.5003   0.4391   0.4559   0.4690   7.1797   2.4946   7.0807   2.5661 0.9900951E-01 3.578782 
1 1 1   23   23   14 o   21.658   0.7877   4.7576   0.3400   4.9782   0.4689   4.5130   0.4937   22.201   1.0560   21.115   1.1692 1.086336 1.575471 
1 1 1   23   23   15 o   25.508   0.7180   6.5860   0.3628   6.6963   0.4832   6.4434   0.5492   25.771   0.9376   25.244   1.0877 0.5270767 1.436034 
1 1 1   23   23   16 o   22.684   0.7804   5.1981   0.3534   5.3655   0.5186   5.0528   0.4829   23.019   1.1265   22.349   1.0804 0.6696663 1.560860 
1 1 1   23   23   17 o   35.955   0.6051   12.990   0.4343   13.645   0.6386   12.427   0.5924   36.791   0.8678   35.119   0.8434 1.672371 1.210153 
1 1 1   23   23   18 o   17.067   1.0024   2.9771   0.3420   2.8808   0.4734   3.0822   0.4945   16.781   1.4106   17.353   1.4247 -0.5727139 2.004888 
1 1 1   23   23   19 o   25.912   0.7574   6.8044   0.3923   6.5834   0.5453   7.0415   0.5649   25.476   1.0702   26.347   1.0720 -0.8706722 1.514703 
1 1 1   23   23   20 o   11.996   1.5351   1.5504   0.3605   1.6309   0.5108   1.4706   0.5088   12.426   2.0554   11.566   2.2808 0.8594351 3.070257 
1 1 1   23   23   21 o   23.039   0.7857   5.3855   0.3615   5.7605   0.5264   5.0507   0.4974   23.798   1.1059   22.280   1.1162 1.517965 1.571312 
1 1 1   23   23   22 o   12.484   1.3780   1.6793   0.3287   2.0735   0.4693   1.2997   0.4605   14.114   1.6627   10.855   2.1978 3.258708 2.755930 
1 1 1   23   23   23 o   4.9837   1.4821   0.0520   0.2567  -0.0985   0.3685   0.1938   0.3577   4.5202   2.0121   5.4472   2.1767 -0.9269233 2.964214 
1 1 1   23   23   24 o   9.3172   1.2653   0.9486   0.2284   1.0993   0.3121   0.7748   0.3352   10.281   1.5181   8.3532   2.0247 1.928005 2.530626 
1 1 1   23   23   25 o   9.3640   1.1949   0.9392   0.2175   0.9608   0.2942   0.9132   0.3230   9.5933   1.5336   9.1347   1.8327 0.4585629 2.389719 
1 1 1   23   23   26 o   26.001   0.4741   6.8236   0.2464   6.9344   0.3457   6.7091   0.3514   26.219   0.6593   25.782   0.6814 0.4371395 0.9481280 
1 1 1   23   23   27 o   6.7326   1.3462   0.5055   0.2017   0.7103   0.2765   0.2723   0.2950   8.0154   1.7719   5.4497   2.0271 2.565768 2.692336 
1 1 1   23   23   28 o   11.334   0.8614   1.3410   0.1937   1.4234   0.2635   1.2441   0.2856   11.746   1.1216   10.921   1.3077 0.8250227 1.722847 
1 1 1   23   23   29 o   12.505   0.7599   1.6163   0.1891   1.6199   0.2555   1.6119   0.2813   12.541   1.0186   12.470   1.1280 0.7178783E-01 1.519872 
1 1 1   23   23   30 o   7.0277   1.2211   0.5575   0.1706   0.5023   0.2344   0.6197   0.2487   6.6502   1.7415   7.4052   1.7123 -0.7550530 2.442243 
1 1 1   23   23   31 o   12.016   0.8147   1.5754   0.1861   1.2177   0.2888   1.8296   0.2434   10.699   1.3496   13.333   0.9129 -2.633844 1.629366 
1 1 1   23   23   32 o   4.7277   1.2226   0.2205   0.1525   0.2722   0.2115   0.1644   0.2202   5.0313   1.7329   4.4240   1.7251 0.6073103 2.445162 
1 1 1   23   23   33 o   9.5106   0.7722   0.9475   0.1464   0.8940   0.1980   1.0119   0.2176   9.2243   1.0733   9.7969   1.1105 -0.5726805 1.544371 
1 1 1   23   23   34 o   12.101   0.6155   1.5530   0.1438   1.6837   0.1864   1.3604   0.2263   12.811   0.7273   11.392   0.9931 1.419121 1.230949 
1 1 1   23   23   35 o   5.9171   1.0041   0.4094   0.1255   0.5558   0.1709   0.2381   0.1849   7.1853   1.1890   4.6490   1.6183 2.536331 2.008121 
1 1 1   23   23   36 o   6.5178   0.9432   0.4854   0.1200   0.5507   0.1624   0.4068   0.1780   7.1516   1.1356   5.8841   1.5064 1.267414 1.886464 
1 1 1   23   23   37 o   11.101   0.5186   1.2695   0.1148   1.1958   0.1557   1.3574   0.1700   10.754   0.7240   11.447   0.7427 -0.6936922 1.037161 
1 1 1   23   23   38 f   9.0674   0.6627   0.8789   0.1194   0.9669   0.1668   0.7863   0.1711   9.5726   0.8711   8.5621   0.9989 1.010523 1.325377 
1 1 1   23   23   39 o   6.2831   0.8540   0.4582   0.1037   0.5289   0.1410   0.3747   0.1532   6.9769   1.0103   5.5892   1.3772 1.387645 1.708012 
1 1 1   23   23   40 o   3.2245   0.9360   0.0768   0.0964   0.0601   0.1302   0.0971   0.1436   3.0710   1.2790   3.3780   1.3669 -0.3069265 1.872001 
1 1 1   23   23   41 f   4.2066   0.9375   0.2251   0.0949   0.2959   0.1226   0.1196   0.1498   4.9235   1.2442   3.4896   1.4027 1.433970 1.875021 
1 1 1   23   23   42 o   2.4155   0.7875  -0.0562   0.0880  -0.0849   0.1180  -0.0202   0.1322   2.2147   1.0397   2.6163   1.1831 -0.4015772 1.575001 
1 1 1   23   23   43 o   3.0789   0.8634   0.0841   0.0817   0.1269   0.1097   0.0309   0.1223   3.3726   1.2394   2.7852   1.2024 0.5874145 1.726811 
1 1 1   23   23   44 o   2.7721   0.8027   0.0431   0.0737  -0.0134   0.1016   0.1059   0.1070   2.3543   1.0519   3.1898   1.2127 -0.8354902 1.605346 
1 1 1   23   23   45 o   6.4469   0.5471   0.4578   0.0684   0.5397   0.0928   0.3605   0.1011   7.1616   0.6479   5.7322   0.8818 1.429407 1.094234 
1 1 1   23   23   46 o   3.7606   0.7767   0.1659   0.0632   0.1254   0.0873   0.2107   0.0917   3.3068   1.1142   4.2144   1.0825 -0.9075994 1.553415 
1 1 1   23   23   47 o   5.0720   0.5717   0.2783   0.0579   0.2800   0.0802   0.2765   0.0838   5.0985   0.7864   5.0455   0.8302 0.5302143E-01 1.143489 
1 1 1   23   23   48 f   2.2095   0.6869  -0.0030   0.0589  -0.0186   0.0862   0.0106   0.0807   2.1517   0.9651   2.2673   0.9776 -0.1155579 1.373752 
1 1 1   23   23   49 o   3.8283   0.6815   0.1696   0.0526   0.1401   0.0743   0.1993   0.0745   3.4735   1.0097   4.1831   0.9155 -0.7096062 1.362973 
1 1 1   23   23   50 o   2.0441   0.6380  -0.0105   0.0519   0.0118   0.0721  -0.0344   0.0747   2.1748   0.9308   1.9133   0.8729 0.2614628 1.276040 
1 1 1   23   23   51 o   2.1868   0.6530   0.0141   0.0502   0.0410   0.0682  -0.0179   0.0743   2.3712   0.9491   2.0025   0.8970 0.3687086 1.305923 
1 1 1   23   23   52 o   2.0991   0.6383   0.0031   0.0483   0.0308   0.0738  -0.0176   0.0639   2.3421   0.9684   1.8561   0.8317 0.4860109 1.276520 
1 1 1   23   23   53 o   4.5235   0.3656   0.2101   0.0330   0.1953   0.0444   0.2282   0.0492   4.3495   0.5109   4.6975   0.5232 -0.3480043 0.7312549 
1 1 1   23   24    0 o   4.6179   1.9433   0.2599   0.4356   0.2599   0.4356   0.2599   0.4356   4.6179   2.7483   4.6179   2.7483 0.000000 0.000000 
1 1 1   23   24    1 o   31.223   0.5968   9.8104   0.3727   9.7669   0.5290   9.8532   0.5250   31.154   0.8490   31.293   0.8389 -0.1395950 1.193560 
1 1 1   23   24    2 o   17.168   1.0075   3.0095   0.3420   3.0670   0.4535   2.9337   0.5207   17.383   1.3044   16.953   1.5358 0.4303112 2.014951 
1 1 1   23   24    3 o   30.882   0.6031   9.5991   0.3724   9.6215   0.5204   9.5756   0.5331   30.921   0.8415   30.842   0.8642 0.7923126E-01 1.206198 
1 1 1   23   24    4 f   26.349   0.6860   7.0148   0.3607   7.2700   0.5000   6.7379   0.5208   26.858   0.9309   25.840   1.0078 1.018602 1.371964 
1 1 1   23   24    5 o   7.6777   1.7790   0.5706   0.3326   0.2685   0.4642   0.8894   0.4769   6.3259   2.4950   9.0296   2.5365 -2.703701 3.557927 
1 1 1   23   24    6 o   15.434   1.0804   2.4347   0.3333   2.3469   0.4723   2.5217   0.4705   15.150   1.5587   15.717   1.4966 -0.5674934 2.160871 
1 1 1   23   24    7 o   6.0377   1.6523   0.1346   0.3203   0.5550   0.4462  -0.3123   0.4600   7.4239   2.5183   4.6514   2.1397 2.772534 3.304609 
1 1 1   23   24    8 o   11.245   1.4435   1.3391   0.3169   1.4187   0.4420   1.2550   0.4546   11.709   1.8876   10.780   2.1845 0.9285116 2.887069 
1 1 1   23   24    9 o   19.196   0.9189   3.7768   0.3481   3.9562   0.4632   3.5443   0.5275   19.753   1.1726   18.638   1.4152 1.114870 1.837823 
1 1 1   23   24   10 o   11.980   1.3023   1.4868   0.3119   1.5176   0.4399   1.4557   0.4425   12.110   1.8161   11.850   1.8670 0.2607317 2.604556 
1 1 1   23   24   11 o   26.511   0.6360   7.0906   0.3371   7.3233   0.4794   6.8629   0.4742   26.944   0.8896   26.078   0.9092 0.8657894 1.272017 
1 1 1   23   24   12 o   6.0694   1.6690   0.2572   0.2959   0.3944   0.4169   0.1181   0.4200   6.5917   2.4165   5.5471   2.3029 1.044596 3.338069 
1 1 1   23   24   13 o   14.575   1.0623   2.1741   0.3081   2.0971   0.4124   2.2714   0.4634   14.300   1.4421   14.851   1.5600 -0.5511141 2.124501 
1 1 1   23   24   14 f   10.978   1.5387   1.2882   0.3234   1.0915   0.4237   1.5626   0.5005   9.9699   2.1847   11.986   2.1675 -2.016078 3.077495 
1 1 1   23   24   15 o   6.4931   1.7961   0.3253   0.3370   0.4184   0.4205   0.1583   0.5632   6.6729   2.4289   6.3133   2.6467 0.3595090 3.592264 
1 1 1   23   24   16 o   31.291   0.5971   9.8871   0.3723   9.8689   0.5046   9.9088   0.5514   31.273   0.8068   31.309   0.8806 -0.3623772E-01 1.194285 
1 1 1   23   24   17 o   13.729   1.0889   1.9448   0.2977   1.8978   0.4005   2.0029   0.4448   13.562   1.4767   13.896   1.6007 -0.3333101 2.177785 
1 1 1   23   24   18 o   17.298   0.8181   3.0499   0.2828   2.9745   0.3895   3.1339   0.4112   17.077   1.1403   17.519   1.1735 -0.4413414 1.636262 
1 1 1   23   24   19 o   28.878   0.5140   8.3998   0.2948   8.3160   0.3933   8.5072   0.4453   28.728   0.6845   29.028   0.7670 -0.3001766 1.027999 
1 1 1   23   24   20 o   8.5549   1.4826   0.8161   0.2518   0.7964   0.3466   0.8381   0.3663   8.4550   2.0645   8.6548   2.1284 -0.1998072 2.965168 
1 1 1   23   24   21 o   18.729   0.6645   3.5645   0.2485   3.5496   0.3414   3.5813   0.3623   18.695   0.9131   18.762   0.9656 -0.6637192E-01 1.328976 
1 1 1   23   24   22 o   13.256   0.8682   1.8144   0.2294   1.9671   0.3227   1.6583   0.3261   13.840   1.1657   12.671   1.2869 1.169035 1.736396 
1 1 1   23   24   23 o   5.7214   1.4482   0.3217   0.2106   0.3129   0.2929   0.3311   0.3030   5.6584   2.0301   5.7845   2.0660 -0.1260853 2.896475 
1 1 1   23   24   24 o   6.5363   1.4208   0.4532   0.2152   0.6839   0.3125   0.2455   0.2966   7.7667   2.0003   5.3059   2.0183 2.460772 2.841666 
1 1 1   23   24   25 o   9.3801   1.1302   0.9543   0.2066   0.8848   0.2967   1.0198   0.2879   8.9393   1.7207   9.8209   1.4660 -0.8816023 2.260492 
1 1 1   23   24   26 f   5.9998   1.4342   0.3951   0.2039   0.3955   0.3058   0.3948   0.2737   6.0254   2.0828   5.9742   1.9724 0.5120182E-01 2.868490 
1 1 1   23   24   27 o   5.5578   1.3561   0.3303   0.1826   0.3599   0.2722   0.3060   0.2461   5.7418   1.9671   5.3737   1.8674 0.3681278 2.712270 
1 1 1   23   24   28 o   4.2622   1.2202   0.1179   0.1615   0.0967   0.2249   0.1406   0.2319   4.1352   1.6976   4.3892   1.7533 -0.2540035 2.440429 
1 1 1   23   24   29 o   10.214   0.7869   1.0883   0.1602   1.0321   0.2159   1.1572   0.2389   9.9326   1.0867   10.495   1.1384 -0.5620079 1.573801 
1 1 1   23   24   30 o   4.2341   1.2145   0.1185   0.1644   0.0073   0.2547   0.1979   0.2152   3.9077   1.7113   4.5605   1.7238 -0.6527638 2.428936 
1 1 1   23   24   31 o   9.4269   0.7696   0.9533   0.1425   1.0791   0.1945   0.8073   0.2095   10.167   0.9563   8.6866   1.2060 1.480602 1.539128 
1 1 1   23   24   32 o   8.6001   0.7921   0.7997   0.1338   0.9282   0.1848   0.6583   0.1939   9.3977   0.9832   7.8025   1.2423 1.595170 1.584292 
1 1 1   23   24   33 o   16.126   0.4392   2.7204   0.1364   2.9347   0.1756   2.3938   0.2167   17.001   0.5164   15.251   0.7106 1.749422 0.8783684 
1 1 1   23   24   34 o   5.5990   1.0213   0.3704   0.1162   0.4244   0.1592   0.3089   0.1700   6.0820   1.3444   5.1159   1.5379 0.9660926 2.042650 
1 1 1   23   24   35 o   3.4032   0.9737   0.0248   0.1126  -0.1135   0.1510   0.1978   0.1689   2.5442   1.1911   4.2622   1.5406 -1.717995 1.947306 
1 1 1   23   24   36 o   9.4784   0.5373   0.9344   0.1015   0.8865   0.1372   0.9923   0.1510   9.2196   0.7442   9.7371   0.7752 -0.5175085 1.074562 
1 1 1   23   24   37 o   6.4415   0.7826   0.4650   0.0986   0.4581   0.1354   0.4729   0.1439   6.4552   1.0490   6.4279   1.1616 0.2729464E-01 1.565170 
1 1 1   23   24   38 o   2.9056   0.8650   0.0242   0.0911   0.1116   0.1269  -0.0685   0.1307   3.3723   1.3108   2.4389   1.1291 0.9334621 1.730083 
1 1 1   23   24   39 o   3.4550   0.9195   0.1309   0.0865   0.1146   0.1194   0.1489   0.1256   3.3136   1.2746   3.5965   1.3257 -0.2829640 1.839072 
1 1 1   23   24   40 o   4.9611   0.8190   0.2943   0.0807   0.2259   0.1106   0.3720   0.1179   4.2842   1.2276   5.6379   1.0846 -1.353690 1.638099 
1 1 1   23   24   41 o   3.1107   0.8520   0.0945   0.0766   0.1211   0.1046   0.0638   0.1126   3.3080   1.2104   2.9135   1.1993 0.3944728 1.703945 
1 1 1   23   24   42 o   5.2435   0.7131   0.3172   0.0726   0.3470   0.0984   0.2816   0.1075   5.6286   0.8741   4.8584   1.1269 0.7701697 1.426217 
1 1 1   23   24   43 o   4.1632   0.8122   0.2101   0.0701   0.2260   0.0953   0.1913   0.1035   4.3612   1.0932   3.9652   1.2014 0.3960049 1.624329 
1 1 1   23   24   44 o   3.1126   0.8004   0.0996   0.0656   0.0636   0.0894   0.1415   0.0965   2.7473   1.0914   3.4779   1.1711 -0.7305496 1.600819 
1 1 1   23   24   45 o   2.5176   0.7408   0.0309   0.0637   0.0679   0.0861  -0.0138   0.0946   2.7589   1.0783   2.2762   1.0162 0.4827318 1.481636 
1 1 1   23   24   46 o   2.5092   0.7341   0.0380   0.0600   0.0389   0.0823   0.0370   0.0877   2.4910   1.0253   2.5274   1.0509 -0.3647757E-01 1.468177 
1 1 1   23   24   47 o   2.7600   0.7439   0.0708   0.0567   0.0585   0.0758   0.0865   0.0854   2.5985   1.0125   2.9215   1.0901 -0.3229892 1.487788 
1 1 1   23   24   48 o   3.2820   0.7065   0.1187   0.0523   0.1716   0.0778   0.0751   0.0707   3.8374   1.0029   2.7266   0.9952 1.110814 1.412906 
1 1 1   23   24   49 o   3.0126   0.6864   0.1004   0.0481   0.0727   0.0679   0.1283   0.0682   2.6846   0.9758   3.3406   0.9656 -0.6559525 1.372776 
1 1 1   23   24   50 o   3.1897   0.6334   0.1140   0.0436   0.1548   0.0627   0.0756   0.0608   3.7011   0.8621   2.6783   0.9282 1.022799 1.266815 
1 1 1   23   24   51 o   2.5289   0.6699   0.0601   0.0458   0.0633   0.0620   0.0564   0.0679   2.5433   0.9316   2.5144   0.9628 0.2895498E-01 1.339719 
1 1 1   23   25    0 o   3.5912   1.6709  -0.0190   0.4142  -0.0190   0.4142  -0.0190   0.4142   3.5912   2.3631   3.5912   2.3631 0.000000 0.000000 
1 1 1   23   25    1 o   26.286   0.6674   6.9646   0.3488   6.7854   0.4659   7.1932   0.5261   25.916   0.8988   26.655   0.9869 -0.7395210 1.334842 
1 1 1   23   25    2 o   10.562   1.4376   1.1969   0.2970   1.3377   0.4203   1.0565   0.4197   11.319   1.8568   9.8054   2.1952 1.513513 2.875142 
1 1 1   23   25    3 o   17.861   0.8711   3.2673   0.3096   3.4604   0.4260   3.0511   0.4508   18.444   1.1548   17.279   1.3045 1.165373 1.742218 
1 1 1   23   25    4 o   28.251   0.6023   8.0725   0.3396   8.4135   0.4723   7.7073   0.4887   28.880   0.8177   27.621   0.8846 1.258867 1.204674 
1 1 1   23   25    5 o   13.895   1.0945   2.0289   0.2980   2.3182   0.4052   1.6879   0.4399   15.046   1.3464   12.743   1.7261 2.303017 2.189096 
1 1 1   23   25    6 o   10.835   1.4109   1.2638   0.2974   1.4229   0.4164   1.0980   0.4250   11.682   1.7822   9.9878   2.1877 1.694290 2.821762 
1 1 1   23   25    7 o   13.473   1.0889   1.8641   0.2921   1.6349   0.3991   2.1286   0.4287   12.572   1.5871   14.373   1.4913 -1.801267 2.177797 
1 1 1   23   25    8 o   8.5502   1.6218   0.8048   0.2836   0.7002   0.3858   0.9278   0.4182   7.9681   2.2955   9.1322   2.2915 -1.164059 3.243535 
1 1 1   23   25    9 o   14.979   0.9897   2.3078   0.2951   2.3250   0.3992   2.2872   0.4381   15.061   1.3253   14.897   1.4703 0.1644468 1.979457 
1 1 1   23   25   10 o   20.600   0.8680   4.3938   0.3481   4.6217   0.4513   4.0589   0.5471   21.325   1.0582   19.875   1.3763 1.450129 1.736036 
1 1 1   23   25   11 o   19.457   0.8681   3.7945   0.3340   3.3783   0.4341   4.3979   0.5227   18.187   1.1935   20.726   1.2610 -2.538877 1.736262 
1 1 1   23   25   12 o   9.4599   1.6228   0.9480   0.3114   0.5852   0.4051   1.4716   0.4867   7.3641   2.3995   11.556   2.1854 -4.191687 3.245574 
1 1 1   23   25   13 o   7.1601   1.6473   0.5180   0.2792   0.3062   0.3748   0.7819   0.4184   5.9846   2.2710   8.3355   2.3869 -2.350883 3.294669 
1 1 1   23   25   14 o   21.734   0.6349   4.7805   0.2737   4.7268   0.3632   4.8509   0.4162   21.612   0.8404   21.857   0.9520 -0.2450314 1.269866 
1 1 1   23   25   15 o   4.7229   1.4417  -0.0069   0.2455  -0.0817   0.3178   0.1035   0.3864   4.2120   1.8719   5.2337   2.1931 -1.021739 2.883324 
1 1 1   23   25   16 o   14.522   0.8146   2.1666   0.2352   2.2148   0.3182   2.1085   0.3493   14.722   1.0806   14.322   1.2193 0.3993931 1.629257 
1 1 1   23   25   17 o   27.327   0.4783   7.5520   0.2606   7.8033   0.3587   7.2709   0.3794   27.821   0.6446   26.833   0.7069 0.9877949 0.9566635 
1 1 1   23   25   18 o   5.2853   1.3935   0.2125   0.2141   0.4136   0.2901  -0.0278   0.3171   6.2136   2.0307   4.3571   1.9087 1.856453 2.786902 
1 1 1   23   25   19 o   3.5350   1.1683  -0.2597   0.2044  -0.3437   0.2746  -0.1555   0.3061   3.1839   1.5241   3.8860   1.7711 -0.7021041 2.336637 
1 1 1   23   25   20 o   4.6797   1.3497   0.1264   0.1984   0.1458   0.2634   0.1008   0.3016   4.6676   1.8667   4.6918   1.9500 -0.2419329E-01 2.699476 
1 1 1   23   25   21 o   9.2532   1.0491   0.9026   0.1934   0.8597   0.2602   0.9556   0.2891   9.0231   1.4418   9.4834   1.5245 -0.4603138 2.098296 
1 1 1   23   25   22 o   22.437   0.4615   5.1010   0.2065   5.1428   0.2817   5.0525   0.3034   22.548   0.6247   22.326   0.6795 0.2221966 0.9230801 
1 1 1   23   25   23 o   9.3865   0.9783   0.9386   0.1827   0.9986   0.2523   0.8725   0.2650   9.7363   1.2957   9.0367   1.4661 0.6995821 1.956623 
1 1 1   23   25   24 o   5.7116   1.1747   0.2706   0.1816  -0.1173   0.2488   0.7131   0.2657   3.4988   1.5952   7.9244   1.7248 -4.425610 2.349385 
1 1 1   23   25   25 o   9.5710   0.9368   0.9799   0.1783   1.0761   0.2493   0.8793   0.2550   10.092   1.2351   9.0501   1.4089 1.041836 1.873612 
1 1 1   23   25   26 o   4.2578   1.2356   0.1099   0.1688   0.0662   0.2338   0.1575   0.2440   4.0199   1.6962   4.4958   1.7973 -0.4758420 2.471284 
1 1 1   23   25   27 o   5.2520   1.2637   0.3106   0.1588   0.3338   0.2095   0.2794   0.2435   5.3971   1.7229   5.1069   1.8491 0.2902069 2.527326 
1 1 1   23   25   28 o   15.134   0.5598   2.3639   0.1690   2.5560   0.2391   2.1721   0.2389   15.768   0.7581   14.500   0.8238 1.267894 1.119544 
1 1 1   23   25   29 o   6.1326   1.2445   0.4537   0.1607   0.4708   0.2198   0.4341   0.2355   6.2758   1.7065   5.9895   1.8119 0.2862554 2.488959 
1 1 1   23   25   30 o   8.3919   0.9205   0.7876   0.1468   0.9812   0.2091   0.5993   0.2063   9.5824   1.0911   7.2015   1.4828 2.380857 1.840967 
1 1 1   23   25   31 f   3.3744   1.0241   0.0265   0.1242  -0.0153   0.1674   0.0775   0.1851   3.0925   1.3684   3.6564   1.5240 -0.5639000 2.048234 
1 1 1   23   25   32 o   2.9725   0.9470  -0.0483   0.1204   0.0118   0.1620  -0.1225   0.1800   3.1519   1.3725   2.7930   1.3053 0.3589025 1.894067 
1 1 1   23   25   33 o   7.0557   0.7791   0.5406   0.1096   0.5161   0.1477   0.5707   0.1633   6.8944   1.0713   7.2170   1.1316 -0.3226285 1.558249 
1 1 1   23   25   34 o   4.2316   1.0015   0.2093   0.1026   0.2638   0.1405   0.1469   0.1502   4.6835   1.3958   3.7797   1.4365 0.9038000 2.002963 
1 1 1   23   25   35 o   4.2102   0.9878   0.2131   0.0969   0.1984   0.1330   0.2299   0.1416   4.0817   1.3747   4.3386   1.4188 -0.2569375 1.975577 
1 1 1   23   25   36 o   12.691   0.4066   1.6649   0.1024   1.6226   0.1360   1.7204   0.1557   12.530   0.5426   12.852   0.6056 -0.3214502 0.8131569 
1 1 1   23   25   37 o   2.4778   0.8002  -0.0382   0.0884  -0.0452   0.1206  -0.0300   0.1300   2.4008   1.1006   2.5548   1.1617 -0.1540358 1.600306 
1 1 1   23   25   38 o   2.8822   0.8534   0.0499   0.0843   0.0899   0.1152   0.0040   0.1235   3.1094   1.2378   2.6551   1.1751 0.4543643 1.706702 
1 1 1   23   25   39 o   3.3236   0.8868   0.1166   0.0815   0.0834   0.1140   0.1513   0.1167   3.0564   1.2256   3.5907   1.2820 -0.5342896 1.773617 
1 1 1   23   25   40 o   3.4000   0.8522   0.1304   0.0750   0.1725   0.1020   0.0812   0.1105   3.7798   1.2019   3.0203   1.2086 0.7595651 1.704460 
1 1 1   23   25   41 o   5.1231   0.7042   0.3012   0.0703   0.3283   0.0963   0.2702   0.1029   5.4715   0.8799   4.7746   1.0999 0.6969390 1.408478 
1 1 1   23   25   42 o   2.5100   0.7665   0.0169   0.0707   0.0422   0.0911  -0.0214   0.1122   2.5970   1.0749   2.4230   1.0931 0.1739864 1.533051 
1 1 1   23   25   43 o   2.7250   0.7806   0.0538   0.0677   0.0846   0.0915   0.0166   0.1006   2.9355   1.1196   2.5144   1.0881 0.4211087 1.561249 
1 1 1   23   25   44 o   2.6305   0.7564   0.0401   0.0636   0.0003   0.0851   0.0905   0.0957   2.2519   0.9877   3.0091   1.1458 -0.7571759 1.512742 
1 1 1   23   25   45 o   3.9071   0.7123   0.1782   0.0562   0.1922   0.0790   0.1639   0.0799   4.0746   0.9801   3.7395   1.0339 0.3350973 1.424600 
1 1 1   23   25   46 o   2.1425   0.6718  -0.0151   0.0584  -0.0487   0.0831   0.0177   0.0820   1.9534   0.9028   2.3316   0.9951 -0.3782332 1.343567 
1 1 1   23   25   47 o   3.0365   0.7140   0.0995   0.0542   0.1472   0.0745   0.0456   0.0791   3.5577   1.0035   2.5153   1.0161 1.042394 1.428071 
1 1 1   23   25   48 o   2.4367   0.6824   0.0365   0.0517  -0.0058   0.0716   0.0827   0.0748   2.0447   0.9011   2.8286   1.0249 -0.7838316 1.364727 
1 1 1   23   25   49 o   2.8182   0.6886   0.0844   0.0470   0.0769   0.0625   0.0941   0.0712   2.7012   0.9406   2.9353   1.0060 -0.2340534 1.377250 
1 1 1   23   26    0 o   16.907   0.8192   2.9305   0.3880   2.9305   0.3880   2.9305   0.3880   16.907   1.1585   16.907   1.1585 0.000000 0.000000 
1 1 1   23   26    1 o   15.100   0.8207   2.3303   0.2475   2.5175   0.3553   2.1538   0.3449   15.697   1.1317   14.503   1.1890 1.194378 1.641484 
1 1 1   23   26    2 f   6.3789   1.5688   0.4037   0.2506   0.2681   0.3558   0.5371   0.3530   5.7294   2.2015   7.0284   2.2356 -1.298943 3.137582 
1 1 1   23   26    3 o   14.017   0.8847   2.0177   0.2480   2.0183   0.3504   2.0171   0.3511   14.019   1.2496   14.014   1.2527 0.4967690E-02 1.769386 
1 1 1   23   26    4 o   8.1126   1.4881   0.7440   0.2560   1.0204   0.3539   0.4405   0.3709   9.6611   1.8993   6.5642   2.2914 3.096848 2.976190 
1 1 1   23   26    5 o   8.9190   1.4989   0.8882   0.2633   0.8706   0.3606   0.9083   0.3855   8.8398   2.0731   8.9982   2.1653 -0.1583853 2.997747 
1 1 1   23   26    6 o   9.2146   1.4777   0.9836   0.2767   1.2833   0.3680   0.5940   0.4197   11.056   1.6644   7.3733   2.4423 3.682606 2.955475 
1 1 1   23   26    7 o   5.1960   1.5493   0.0865   0.2737   0.0532   0.3653   0.1290   0.4131   4.9416   2.1041   5.4504   2.2748 -0.5088596 3.098658 
1 1 1   23   26    8 o   6.3606   1.6448   0.3871   0.2721   0.3382   0.3654   0.4480   0.4077   6.0544   2.2552   6.6668   2.3948 -0.6123552 3.289516 
1 1 1   23   26    9 o   12.330   0.9888   1.5633   0.2426   1.4386   0.3239   1.7226   0.3662   11.782   1.3744   12.877   1.4219 -1.094846 1.977555 
1 1 1   23   26   10 o   9.8950   1.2705   1.0487   0.2406   1.0193   0.3091   1.0939   0.3832   9.8601   1.5676   9.9299   1.9997 -0.6974506E-01 2.540919 
1 1 1   23   26   11 o   9.1542   1.2688   0.9007   0.2219   0.7894   0.2902   1.0573   0.3442   8.4808   1.7690   9.8276   1.8194 -1.346773 2.537680 
1 1 1   23   26   12 o   17.052   0.7057   2.9984   0.2379   3.4190   0.3310   2.5488   0.3422   18.334   0.9027   15.770   1.0850 2.563182 1.411421 
1 1 1   23   26   13 o   10.547   0.9959   1.1726   0.2077   1.2838   0.2835   1.0439   0.3051   11.132   1.2735   9.9615   1.5314 1.170838 1.991749 
1 1 1   23   26   14 o   10.141   1.0211   1.0805   0.2063   1.0966   0.2810   1.0615   0.3038   10.247   1.3709   10.035   1.5135 0.2119503 2.042127 
1 1 1   23   26   15 o   5.7292   1.2821   0.2948   0.2043   0.6368   0.2747  -0.1283   0.3055   7.5232   1.8389   3.9352   1.7871 3.587991 2.564225 
1 1 1   23   26   16 o   6.4651   1.3349   0.4489   0.1931   0.2524   0.2619   0.6832   0.2860   5.1672   1.9123   7.7629   1.8629 -2.595613 2.669703 
1 1 1   23   26   17 o   11.386   0.8392   1.3454   0.1906   1.2862   0.2587   1.4158   0.2820   11.122   1.1629   11.650   1.2102 -0.5284405 1.678371 
1 1 1   23   26   18 o   5.2743   1.3484   0.2709   0.1842   0.1934   0.2496   0.3638   0.2731   4.7706   1.8413   5.7780   1.9702 -1.007353 2.696719 
1 1 1   23   26   19 o   8.9547   1.0376   0.8795   0.1786   0.9960   0.2458   0.7493   0.2599   9.7273   1.2636   8.1820   1.6461 1.545320 2.075133 
1 1 1   23   26   20 f   5.1652   1.2901   0.2725   0.1716   0.3746   0.2358   0.1575   0.2502   5.7611   1.8267   4.5693   1.8222 1.191858 2.580182 
1 1 1   23   26   21 o   3.7607   1.1600  -0.0021   0.1637  -0.0296   0.2203   0.0317   0.2447   3.5551   1.5719   3.9662   1.7063 -0.4110997 2.320012 
1 1 1   23   26   22 o   10.908   0.7459   1.2614   0.1600   1.3898   0.2157   1.1046   0.2385   11.585   0.9311   10.230   1.1655 1.355406 1.491773 
1 1 1   23   26   23 o   11.042   0.7048   1.2682   0.1547   1.2316   0.2068   1.3148   0.2333   10.883   0.9501   11.201   1.0412 -0.3184299 1.409517 
1 1 1   23   26   24 o   4.0171   1.1558   0.1101   0.1457   0.1161   0.1992   0.1032   0.2136   4.0075   1.6149   4.0267   1.6539 -0.1917124E-01 2.311558 
1 1 1   23   26   25 o   4.6784   1.1472   0.2066   0.1424   0.0487   0.1948   0.3879   0.2087   3.6282   1.5405   5.7286   1.7005 -2.100348 2.294464 
1 1 1   23   26   26 o   4.0091   1.1036   0.1310   0.1331   0.2151   0.1789   0.0269   0.1992   4.4729   1.5885   3.5453   1.5325 0.9276161 2.207240 
1 1 1   23   26   27 o   12.636   0.5258   1.6666   0.1311   1.8012   0.1769   1.5025   0.1954   13.247   0.6677   12.025   0.8125 1.222208 1.051637 
1 1 1   23   26   28 o   7.9973   0.8620   0.7196   0.1306   0.8601   0.1803   0.5645   0.1895   8.9925   1.0026   7.0020   1.4024 1.990529 1.723914 
1 1 1   23   26   29 o   7.2635   0.8825   0.5883   0.1249   0.5196   0.1729   0.6634   0.1807   6.7302   1.3316   7.7967   1.1585 -1.066554 1.765021 
1 1 1   23   26   30 o   7.3815   0.7964   0.5945   0.1173   0.5581   0.1599   0.6370   0.1727   7.1411   1.1198   7.6219   1.1326 -0.4807405 1.592749 
1 1 1   23   26   31 o   4.2088   1.0372   0.2032   0.1130   0.2788   0.1511   0.1072   0.1702   4.7877   1.4521   3.6300   1.4813 1.157749 2.074300 
1 1 1   23   26   32 o   4.3286   1.0539   0.2286   0.1108   0.2373   0.1559   0.2197   0.1574   4.3952   1.4887   4.2620   1.4923 0.1332603 2.107843 
1 1 1   23   26   33 o   4.0792   1.0313   0.2019   0.1072   0.2338   0.1519   0.1702   0.1513   4.3109   1.4694   3.8474   1.4475 0.4635179 2.062657 
1 1 1   23   26   34 o   4.6839   0.9662   0.2827   0.0969   0.2469   0.1421   0.3137   0.1324   4.3695   1.4214   4.9984   1.3091 -0.6288686 1.932406 
1 1 1   23   26   35 o   2.5877   0.8218  -0.0166   0.0892   0.0136   0.1261  -0.0468   0.1263   2.7257   1.1988   2.4496   1.1245 0.2760804 1.643608 
1 1 1   23   26   36 o   2.9626   0.8607   0.0681   0.0818   0.0780   0.1097   0.0557   0.1228   2.9928   1.2015   2.9324   1.2328 0.6038427E-01 1.721459 
1 1 1   23   26   37 o   6.9875   0.5674   0.5366   0.0775   0.6003   0.1043   0.4578   0.1159   7.5258   0.6928   6.4492   0.8988 1.076614 1.134825 
1 1 1   23   26   38 o   7.2486   0.4789   0.5548   0.0694   0.5363   0.0961   0.5750   0.1003   7.1240   0.6743   7.3733   0.6803 -0.2492299 0.9578473 
1 1 1   23   26   39 o   1.9807   0.6634  -0.0904   0.0702  -0.0730   0.0970  -0.1096   0.1017   2.0203   0.9474   1.9411   0.9289 0.7918119E-01 1.326748 
1 1 1   23   26   40 o   2.4758   0.7506   0.0173   0.0673  -0.0101   0.0957   0.0442   0.0947   2.3086   1.0265   2.6430   1.0953 -0.3343928 1.501125 
1 1 1   23   26   41 o   2.4775   0.7301   0.0179   0.0634   0.0797   0.0913  -0.0396   0.0880   2.8919   1.1144   2.0631   0.9435 0.8288500 1.460206 
1 1 1   23   26   42 o   2.3117   0.7062   0.0109   0.0597   0.0113   0.0830   0.0104   0.0860   2.2980   0.9913   2.3255   1.0061 -0.2745581E-01 1.412412 
1 1 1   23   26   43 o   2.7512   0.7334   0.0685   0.0562   0.0375   0.0770   0.1038   0.0822   2.4290   0.9945   3.0734   1.0781 -0.6443284 1.466766 
1 1 1   23   26   44 o   1.9921   0.6321  -0.0199   0.0523  -0.0292   0.0719  -0.0095   0.0762   1.9027   0.8649   2.0815   0.9219 -0.1787493 1.264153 
1 1 1   23   26   45 f   2.6865   0.6732   0.0737   0.0459   0.0927   0.0649   0.0546   0.0650   2.8991   0.9602   2.4739   0.9439 0.4251726 1.346497 
1 1 1   23   26   46 o   2.8658   0.6367   0.0887   0.0425   0.0526   0.0599   0.1255   0.0604   2.4097   0.9099   3.3219   0.8909 -0.9121675 1.273453 
1 1 1   23   26   47 o   1.8948   0.5705   0.0001   0.0394  -0.0309   0.0553   0.0321   0.0562   1.6319   0.7469   2.1576   0.8626 -0.5256764 1.141015 
1 1 1   23   27    0 o   15.694   0.7740   2.5332   0.3402   2.5332   0.3402   2.5332   0.3402   15.694   1.0947   15.694   1.0947 0.000000 0.000000 
1 1 1   23   27    1 o   13.624   0.9117   1.9292   0.2484   1.8827   0.3488   1.9771   0.3539   13.455   1.2961   13.794   1.2827 -0.3386507 1.823483 
1 1 1   23   27    2 o   5.7237   1.5052   0.2746   0.2389   0.0977   0.3250   0.4826   0.3523   4.8135   2.0138   6.6339   2.2378 -1.820376 3.010475 
1 1 1   23   27    3 o   5.8186   1.4961   0.3205   0.2350   0.4771   0.3209   0.1391   0.3452   6.5633   2.1355   5.0740   2.0960 1.489325 2.992253 
1 1 1   23   27    4 o   7.4832   1.4461   0.6447   0.2236   0.7081   0.2996   0.5650   0.3361   7.9196   1.9108   7.0469   2.1712 0.8726759 2.892272 
1 1 1   23   27    5 o   9.8680   1.0825   1.0289   0.2134   0.9813   0.2928   1.0828   0.3115   9.6289   1.5206   10.107   1.5412 -0.4782228 2.165036 
1 1 1   23   27    6 o   7.1252   1.3856   0.5834   0.2077   0.7022   0.2831   0.4447   0.3057   7.9060   1.8260   6.3443   2.0846 1.561719 2.771247 
1 1 1   23   27    7 o   5.8708   1.4240   0.3648   0.2017   0.3278   0.2741   0.4085   0.2979   5.6208   1.9693   6.1208   2.0575 -0.5000014 2.848048 
1 1 1   23   27    8 o   10.040   1.0592   1.0947   0.2040   1.2758   0.2844   0.9030   0.2927   11.043   1.2878   9.0377   1.6819 2.005449 2.118313 
1 1 1   23   27    9 o   16.542   0.6096   2.7916   0.2016   2.6868   0.2794   2.9054   0.2910   16.219   0.8614   16.865   0.8629 -0.6463127 1.219257 
1 1 1   23   27   10 o   8.4618   1.1740   0.7962   0.1915   0.8108   0.2681   0.7811   0.2737   8.5596   1.6248   8.3640   1.6950 0.1955843 2.348006 
1 1 1   23   27   11 f   13.089   0.7540   1.7439   0.1944   1.6129   0.2505   1.9424   0.3083   12.507   1.0014   13.670   1.1275 -1.163419 1.508037 
1 1 1   23   27   12 f   9.7237   0.9437   0.9993   0.1834   0.9447   0.2570   1.0558   0.2616   9.4428   1.3609   10.005   1.3076 -0.5618591 1.887320 
1 1 1   23   27   13 o   5.9034   1.3021   0.3872   0.1724   0.3027   0.2365   0.4829   0.2518   5.3249   1.8327   6.4819   1.8502 -1.157085 2.604227 
1 1 1   23   27   14 o   4.8398   1.2848   0.2149   0.1686   0.1691   0.2274   0.2706   0.2511   4.5142   1.7546   5.1654   1.8772 -0.6511812 2.569545 
1 1 1   23   27   15 o   4.5764   1.2735   0.1699   0.1696   0.1752   0.2211   0.1623   0.2641   4.5033   1.7344   4.6496   1.8653 -0.1462922 2.547052 
1 1 1   23   27   16 o   7.4978   1.1079   0.6305   0.1605   0.5819   0.2191   0.6869   0.2359   7.1765   1.5697   7.8192   1.5639 -0.6426654 2.215735 
1 1 1   23   27   17 o   7.5175   1.0647   0.6349   0.1565   0.7307   0.2163   0.5298   0.2267   8.2622   1.3091   6.7727   1.6795 1.489565 2.129454 
1 1 1   23   27   18 o   9.8382   0.7818   1.0238   0.1530   1.0744   0.2094   0.9659   0.2240   10.132   1.0334   9.5448   1.1735 0.5868454 1.563690 
1 1 1   23   27   19 o   4.3897   1.1805   0.1683   0.1462   0.0887   0.2007   0.2584   0.2135   3.8840   1.6006   4.8954   1.7356 -1.011414 2.360970 
1 1 1   23   27   20 o   8.1419   0.9469   0.7644   0.1428   0.9877   0.1948   0.5053   0.2099   9.7000   1.0040   6.5839   1.6059 3.116168 1.893866 
1 1 1   23   27   21 o   11.651   0.5957   1.4007   0.1382   1.3326   0.1858   1.4853   0.2069   11.346   0.8187   11.955   0.8655 -0.6086426 1.191382 
1 1 1   23   27   22 o   9.4716   0.7064   0.9592   0.1318   1.0809   0.1805   0.8203   0.1928   10.176   0.8871   8.7669   1.0996 1.409390 1.412843 
1 1 1   23   27   23 o   7.5690   0.8252   0.6174   0.1248   0.5828   0.1715   0.6563   0.1819   7.3444   1.1675   7.7937   1.1666 -0.4493060 1.650492 
1 1 1   23   27   24 o   5.8817   1.0232   0.4092   0.1205   0.4729   0.1651   0.3365   0.1763   6.4407   1.3268   5.3226   1.5579 1.118124 2.046315 
1 1 1   23   27   25 o   13.274   0.4603   1.8119   0.1221   1.8813   0.1732   1.7432   0.1722   13.533   0.6400   13.016   0.6617 0.5177546 0.9205753 
1 1 1   23   27   26 o   3.2099   0.9705   0.0331   0.1115   0.0680   0.1519  -0.0078   0.1643   3.3500   1.3874   3.0699   1.3573 0.2800233 1.940929 
1 1 1   23   27   27 o   3.5265   0.9720   0.0816   0.1053  -0.0207   0.1415   0.2086   0.1576   2.7926   1.2447   4.2603   1.4932 -1.467719 1.943980 
1 1 1   23   27   28 o   8.5129   0.6395   0.7772   0.1081   0.6623   0.1501   0.9006   0.1557   7.8242   0.9593   9.2017   0.8458 -1.377522 1.278913 
1 1 1   23   27   29 o   11.026   0.4462   1.2438   0.0972   1.1424   0.1261   1.3923   0.1525   10.501   0.6002   11.551   0.6603 -1.049954 0.8923340 
1 1 1   23   27   30 o   10.100   0.4562   1.0773   0.0912   1.1772   0.1248   0.9628   0.1336   10.647   0.5863   9.5539   0.6990 1.092644 0.9123498 
1 1 1   23   27   31 o   5.7756   0.8246   0.3979   0.0918   0.3884   0.1263   0.4084   0.1337   5.7185   1.1446   5.8328   1.1872 -0.1142955 1.649119 
1 1 1   23   27   32 o   9.7553   0.4498   0.9877   0.0872   0.8947   0.1155   1.1108   0.1329   9.2361   0.6254   10.275   0.6467 -1.038511 0.8996543 
1 1 1   23   27   33 o   2.6091   0.8149   0.0011   0.0839  -0.0290   0.1169   0.0331   0.1205   2.4348   1.1057   2.7833   1.1975 -0.3484254 1.629871 
1 1 1   23   27   34 o   3.6477   0.9128   0.1576   0.0837   0.1773   0.1172   0.1370   0.1194   3.8145   1.2908   3.4810   1.2908 0.3334935 1.825512 
1 1 1   23   27   35 o   2.7429   0.8068   0.0263   0.0774  -0.0475   0.1061   0.1101   0.1131   2.2382   1.0287   3.2475   1.2430 -1.009268 1.613501 
1 1 1   23   27   36 o   3.1459   0.8516   0.1003   0.0748   0.0877   0.1031   0.1144   0.1088   3.0254   1.1803   3.2664   1.2279 -0.2410443 1.703182 
1 1 1   23   27   37 o   2.5196   0.7499  -0.0184   0.0738   0.1060   0.1037  -0.1466   0.1052   3.1772   1.1977   1.8620   0.9029 1.315218 1.499845 
1 1 1   23   27   38 o   3.4040   0.8057   0.1326   0.0667   0.1743   0.0929   0.0882   0.0958   3.8182   1.1346   2.9897   1.1441 0.8284559 1.611320 
1 1 1   23   27   39 o   2.2824   0.7004  -0.0112   0.0630   0.0526   0.0885  -0.0771   0.0898   2.6519   1.0730   1.9130   0.9004 0.7388740 1.400721 
1 1 1   23   27   40 o   2.7862   0.7645   0.0695   0.0615   0.0905   0.0866   0.0481   0.0874   2.9643   1.0994   2.6080   1.0625 0.3562632 1.528913 
1 1 1   23   27   41 o   2.2095   0.6595  -0.0047   0.0544  -0.0703   0.0759   0.0644   0.0779   1.7511   0.8253   2.6679   1.0289 -0.9168782 1.318995 
1 1 1   23   27   42 o   3.3494   0.6510   0.1263   0.0484   0.1890   0.0687   0.0647   0.0681   4.0966   0.8655   2.6023   0.9726 1.494325 1.301959 
1 1 1   23   27   43 o   2.1762   0.6454   0.0188   0.0471   0.0089   0.0630   0.0313   0.0711   2.0355   0.8704   2.3170   0.9533 -0.2814846 1.290842 
1 1 1   23   27   44 o   2.3562   0.6311   0.0480   0.0413   0.0327   0.0580   0.0638   0.0589   2.1839   0.8748   2.5285   0.9099 -0.3446367 1.262204 
1 1 1   23   27   45 o   1.8265   0.5641  -0.0051   0.0394  -0.0217   0.0558   0.0112   0.0556   1.7014   0.7692   1.9516   0.8253 -0.2501844 1.128159 
1 1 1   23   28    0 o   10.821   0.9789   1.2649   0.2917   1.2649   0.2917   1.2649   0.2917   10.821   1.3843   10.821   1.3843 0.000000 0.000000 
1 1 1   23   28    1 o   11.135   0.9011   1.2816   0.1962   1.7154   0.3001   0.9576   0.2594   12.792   1.1730   9.4785   1.3683 3.312957 1.802260 
1 1 1   23   28    2 o   4.9135   1.4109   0.1622   0.2180   0.2643   0.3230   0.0768   0.2954   5.3606   2.0894   4.4665   1.8966 0.8941336 2.821797 
1 1 1   23   28    3 f   5.3004   1.3762   0.2865   0.1913   0.2908   0.2691   0.2821   0.2721   5.3193   1.9422   5.2814   1.9504 0.3784609E-01 2.752496 
1 1 1   23   28    4 o   9.3603   1.0654   0.9613   0.1938   0.9986   0.2640   0.9177   0.2853   9.6734   1.3646   9.0472   1.6365 0.6262150 2.130793 
1 1 1   23   28    5 o   4.8737   1.3227   0.1991   0.1909   0.3315   0.2550   0.0306   0.2877   5.5039   1.9022   4.2435   1.8383 1.260315 2.645332 
1 1 1   23   28    6 o   16.551   0.5803   2.8040   0.1916   2.7472   0.2608   2.8705   0.2824   16.382   0.7960   16.721   0.8445 -0.3392735 1.160553 
1 1 1   23   28    7 o   6.2159   1.2513   0.4333   0.1671   0.3008   0.2248   0.5968   0.2497   5.2476   1.7877   7.1842   1.7515 -1.936636 2.502672 
1 1 1   23   28    8 o   6.6450   1.2461   0.5154   0.1689   0.5565   0.2315   0.4686   0.2470   6.9575   1.6800   6.3325   1.8410 0.6249561 2.492294 
1 1 1   23   28    9 o   11.119   0.7612   1.2927   0.1689   1.1828   0.2346   1.4112   0.2435   10.615   1.1048   11.623   1.0474 -1.007411 1.522401 
1 1 1   23   28   10 o   20.155   0.4426   4.1277   0.1780   4.1052   0.2435   4.1536   0.2609   20.106   0.6054   20.204   0.6457 -0.9718513E-01 0.8851527 
1 1 1   23   28   11 o   4.2093   1.1768   0.1086   0.1566   0.2557   0.2206  -0.0406   0.2222   4.9177   1.7622   3.5008   1.5602 1.416942 2.353688 
1 1 1   23   28   12 o   6.2721   1.2232   0.4657   0.1607   0.5457   0.2215   0.3767   0.2336   6.8618   1.6351   5.6825   1.8197 1.179338 2.446369 
1 1 1   23   28   13 o   4.2953   1.1667   0.1521   0.1479   0.2591   0.2040   0.0336   0.2147   4.8724   1.6996   3.7182   1.5989 1.154197 2.333451 
1 1 1   23   28   14 o   4.4622   1.0826   0.1504   0.1437   0.3994   0.1972  -0.1316   0.2099   5.8453   1.6278   3.0791   1.4275 2.766192 2.165113 
1 1 1   23   28   15 o   5.5857   1.1434   0.3737   0.1462   0.5135   0.1935   0.1881   0.2230   6.6890   1.4857   4.4825   1.7384 2.206494 2.286771 
1 1 1   23   28   16 o   8.1857   0.8262   0.7195   0.1349   0.7229   0.1843   0.7154   0.1979   8.2300   1.1195   8.1414   1.2153 0.8854103E-01 1.652359 
1 1 1   23   28   17 o   12.943   0.5174   1.7349   0.1330   1.8301   0.1812   1.6238   0.1958   13.356   0.6784   12.529   0.7813 0.8269835 1.034731 
1 1 1   23   28   18 o   6.4367   0.9924   0.4842   0.1280   0.6320   0.1769   0.3218   0.1854   7.6545   1.1557   5.2189   1.6137 2.435645 1.984866 
1 1 1   23   28   19 o   9.1933   0.6853   0.9002   0.1250   0.9686   0.1711   0.8219   0.1830   9.6098   0.8901   8.7769   1.0422 0.8328457 1.370578 
1 1 1   23   28   20 o   8.7510   0.6971   0.8225   0.1204   0.9202   0.1655   0.7127   0.1755   9.3595   0.8843   8.1425   1.0778 1.216973 1.394206 
1 1 1   23   28   21 o   3.8434   1.0512   0.1381   0.1148   0.1438   0.1570   0.1316   0.1683   3.8558   1.4680   3.8310   1.5050 0.2474499E-01 2.102398 
1 1 1   23   28   22 o   5.2092   1.0318   0.3204   0.1123   0.2657   0.1519   0.3863   0.1666   4.7345   1.4599   5.6839   1.4585 -0.9493313 2.063616 
1 1 1   23   28   23 o   8.7366   0.6119   0.8035   0.1064   0.7543   0.1424   0.8657   0.1602   8.4485   0.8428   9.0246   0.8874 -0.5761843 1.223850 
1 1 1   23   28   24 o   7.3627   0.7068   0.5963   0.1026   0.6639   0.1404   0.5188   0.1503   7.8767   0.8912   6.8487   1.0972 1.028059 1.413531 
1 1 1   23   28   25 o   2.9253   0.8944   0.0009   0.1002  -0.0887   0.1391   0.0974   0.1444   2.4591   1.1486   3.3914   1.3714 -0.9322329 1.788829 
1 1 1   23   28   26 f   11.218   0.4196   1.3049   0.0940   1.2788   0.1294   1.3341   0.1369   11.107   0.5824   11.330   0.6043 -0.2222824 0.8392816 
1 1 1   23   28   27 o   5.7642   0.8703   0.3986   0.0970   0.4436   0.1446   0.3618   0.1307   6.0628   1.2354   5.4656   1.2262 0.5971842 1.740672 
1 1 1   23   28   28 o   13.268   0.3584   1.8211   0.0948   1.8897   0.1307   1.7450   0.1377   13.551   0.4824   12.984   0.5303 0.5670891 0.7168384 
1 1 1   23   28   29 o   3.5731   0.8856   0.1456   0.0831   0.2114   0.1135   0.0694   0.1221   4.1334   1.2592   3.0127   1.2455 1.120694 1.771171 
1 1 1   23   28   30 o   4.7764   0.8560   0.2793   0.0815   0.2837   0.1080   0.2735   0.1241   4.8761   1.1291   4.6767   1.2868 0.1994076 1.711925 
1 1 1   23   28   31 o   5.0707   0.7589   0.3013   0.0744   0.2966   0.1013   0.3068   0.1095   5.0509   1.0385   5.0904   1.1068 -0.3952026E-01 1.517726 
1 1 1   23   28   32 o   2.6509   0.7941   0.0303   0.0733   0.0010   0.0998   0.0645   0.1079   2.4163   1.0645   2.8855   1.1786 -0.4692602 1.588186 
1 1 1   23   28   33 o   2.6302   0.7781   0.0197   0.0730  -0.0537   0.1025   0.0953   0.1040   2.1708   1.0031   3.0895   1.1897 -0.9187059 1.556111 
1 1 1   23   28   34 o   2.5210   0.7704   0.0128   0.0724   0.0495   0.1002  -0.0274   0.1048   2.7249   1.1275   2.3172   1.0502 0.4076972 1.540877 
1 1 1   23   28   35 o   2.4105   0.7551  -0.0052   0.0722  -0.0214   0.1003   0.0123   0.1041   2.2986   1.0354   2.5224   1.0994 -0.2238777 1.510195 
1 1 1   23   28   36 o   3.9130   0.8396   0.1846   0.0720   0.2158   0.1034   0.1552   0.1003   4.2132   1.1807   3.6128   1.1940 0.6004305 1.679200 
1 1 1   23   28   37 o   2.2095   0.7001  -0.0200   0.0645  -0.0431   0.0917   0.0025   0.0906   2.0916   0.9593   2.3274   1.0199 -0.2358234 1.400209 
1 1 1   23   28   38 o   3.5587   0.7430   0.1477   0.0565   0.1354   0.0775   0.1617   0.0826   3.4125   1.0411   3.7049   1.0604 -0.2924500 1.486039 
1 1 1   23   28   39 o   3.2628   0.7246   0.1218   0.0529   0.1372   0.0758   0.1072   0.0738   3.4373   1.0254   3.0883   1.0242 0.3489840 1.449273 
1 1 1   23   28   40 o   3.0672   0.6988   0.1049   0.0494   0.0822   0.0692   0.1286   0.0706   2.7938   0.9882   3.3406   0.9885 -0.5468571 1.397700 
1 1 1   23   28   41 o   2.8776   0.6705   0.0912   0.0447   0.0953   0.0643   0.0873   0.0622   2.9297   0.9559   2.8254   0.9405 0.1042631 1.341024 
1 1 1   23   28   42 o   2.9399   0.6116   0.0948   0.0406   0.1362   0.0575   0.0538   0.0572   3.4786   0.8361   2.4011   0.8928 1.077573 1.223207 
1 1 1   23   28   43 o   2.3769   0.6176   0.0530   0.0388   0.0431   0.0540   0.0636   0.0558   2.2488   0.8594   2.5050   0.8871 -0.2562006 1.235126 
1 1 1   23   29    0 o   6.6553   1.3493   0.5695   0.2200   0.5695   0.2200   0.5695   0.2200   6.6553   1.9083   6.6553   1.9083 0.000000 0.000000 
1 1 1   23   29    1 o   5.0928   1.2191   0.2889   0.1491   0.3643   0.2176   0.2222   0.2048   5.5616   1.7539   4.6239   1.6937 0.9376802 2.438185 
1 1 1   23   29    2 o   4.7807   1.2145   0.2435   0.1485   0.2858   0.2146   0.2047   0.2056   5.0417   1.7447   4.5197   1.6901 0.5220127 2.429091 
1 1 1   23   29    3 o   7.7046   1.0298   0.6667   0.1542   0.8384   0.2239   0.5116   0.2127   8.8021   1.2717   6.6071   1.6201 2.195011 2.059660 
1 1 1   23   29    4 o   6.4936   1.1917   0.5000   0.1566   0.5465   0.2226   0.4545   0.2203   6.8125   1.6492   6.1747   1.7206 0.6378245 2.383384 
1 1 1   23   29    5 o   6.1909   1.2075   0.4570   0.1544   0.4475   0.2187   0.4664   0.2180   6.1234   1.7169   6.2585   1.6984 -0.1351681 2.415035 
1 1 1   23   29    6 o   19.306   0.4485   3.8076   0.1727   3.8209   0.2362   3.7924   0.2533   19.358   0.6100   19.255   0.6577 0.1025162 0.8970378 
1 1 1   23   29    7 o   9.5902   0.7936   0.9795   0.1520   1.0355   0.2221   0.9302   0.2086   9.8444   1.1278   9.3361   1.1169 0.5082598 1.587297 
1 1 1   23   29    8 o   6.1173   1.1363   0.4345   0.1471   0.2702   0.2010   0.6241   0.2159   4.8886   1.6886   7.3460   1.5210 -2.457399 2.272658 
1 1 1   23   29    9 o   10.696   0.6914   1.2039   0.1470   1.0344   0.2034   1.3889   0.2126   9.8798   1.0295   11.512   0.9232 -1.632321 1.382792 
1 1 1   23   29   10 o   4.7038   1.1857   0.2397   0.1414   0.1870   0.1922   0.3018   0.2087   4.3214   1.6303   5.0862   1.7221 -0.7647576 2.371389 
1 1 1   23   29   11 o   9.0940   0.7551   0.8828   0.1370   0.8799   0.1875   0.8860   0.2007   9.0979   1.0307   9.0900   1.1039 0.7883072E-02 1.510275 
1 1 1   23   29   12 o   11.239   0.7012   1.3519   0.1551   1.4348   0.2066   1.2449   0.2348   11.703   0.8826   10.774   1.0899 0.9295712 1.402436 
1 1 1   23   29   13 o   3.7394   1.0766   0.0831   0.1291   0.0045   0.1741   0.1794   0.1926   3.2310   1.4147   4.2478   1.6233 -1.016734 2.153299 
1 1 1   23   29   14 o   4.6973   1.1168   0.2498   0.1265   0.1779   0.1755   0.3275   0.1825   4.1675   1.5607   5.2271   1.5977 -1.059617 2.233502 
1 1 1   23   29   15 o   4.7358   1.1096   0.2630   0.1281   0.3435   0.1708   0.1596   0.1936   5.3592   1.5223   4.1125   1.6147 1.246696 2.219134 
1 1 1   23   29   16 o   12.739   0.4818   1.6745   0.1226   1.6472   0.1682   1.7054   0.1790   12.638   0.6654   12.841   0.6969 -0.2024565 0.9635282 
1 1 1   23   29   17 o   4.7868   1.0572   0.2720   0.1128   0.2327   0.1557   0.3154   0.1637   4.4622   1.4874   5.1114   1.5027 -0.6491823 2.114348 
1 1 1   23   29   18 o   3.2270   0.9682   0.0482   0.1086   0.0494   0.1493   0.0469   0.1583   3.2012   1.3533   3.2527   1.3850 -0.5152774E-01 1.936421 
1 1 1   23   29   19 o   10.277   0.5105   1.1047   0.1047   1.1145   0.1439   1.0937   0.1526   10.342   0.6959   10.213   0.7472 0.1285887 1.021010 
1 1 1   23   29   20 o   8.7070   0.5816   0.8152   0.0999   0.9019   0.1365   0.7151   0.1467   9.2632   0.7368   8.1509   0.9002 1.112287 1.163283 
1 1 1   23   29   21 o   10.119   0.4722   1.0682   0.0954   1.0302   0.1305   1.1117   0.1398   9.9331   0.6571   10.304   0.6784 -0.3709850 0.9444529 
1 1 1   23   29   22 o   3.6293   0.9550   0.1471   0.0933   0.1649   0.1274   0.1266   0.1369   3.7588   1.3400   3.4998   1.3610 0.2589829 1.909969 
1 1 1   23   29   23 o   11.654   0.3891   1.4084   0.0907   1.4171   0.1267   1.3993   0.1298   11.698   0.5415   11.611   0.5589 0.8689404E-01 0.7782037 
1 1 1   23   29   24 o   4.1759   0.9483   0.2199   0.0898   0.2243   0.1237   0.2151   0.1305   4.2236   1.3203   4.1281   1.3617 0.9542179E-01 1.896695 
1 1 1   23   29   25 o   3.4365   0.9104   0.1287   0.0850   0.0990   0.1164   0.1625   0.1244   3.1798   1.2507   3.6933   1.3232 -0.5134451 1.820740 
1 1 1   23   29   26 o   3.2568   0.8775   0.0971   0.0868  -0.0038   0.1285   0.1819   0.1178   2.6590   1.1857   3.8546   1.2940 -1.195536 1.755024 
1 1 1   23   29   27 o   1.9728   0.6745  -0.1463   0.0810  -0.1419   0.1107  -0.1513   0.1188   1.9411   0.9382   2.0045   0.9693 -0.6336391E-01 1.348960 
1 1 1   23   29   28 o   6.2092   0.5999   0.4209   0.0743   0.4351   0.1028   0.4053   0.1075   6.3418   0.8104   6.0767   0.8848 0.2650709 1.199882 
1 1 1   23   29   29 o   4.1810   0.8528   0.2172   0.0759   0.2400   0.0986   0.1840   0.1189   4.4899   1.1041   3.8721   1.3000 0.6178582 1.705641 
1 1 1   23   29   30 o   2.4080   0.7629  -0.0170   0.0765   0.0054   0.1058  -0.0414   0.1106   2.5006   1.0988   2.3153   1.0585 0.1852689 1.525734 
1 1 1   23   29   31 o   3.7503   0.8022   0.1589   0.0718   0.0668   0.0995   0.2593   0.1038   2.8439   1.1432   4.6567   1.1258 -1.812839 1.604483 
1 1 1   23   29   32 o   2.7329   0.7996   0.0344   0.0745   0.1031   0.1081  -0.0277   0.1028   3.1712   1.2148   2.2945   1.0402 0.8766558 1.599281 
1 1 1   23   29   33 o   3.0390   0.7686   0.0863   0.0650   0.1622   0.0918   0.0099   0.0921   3.6898   1.1345   2.3882   1.0374 1.301633 1.537260 
1 1 1   23   29   34 o   8.8890   0.3257   0.8088   0.0576   0.7000   0.0793   0.9301   0.0838   8.2482   0.4809   9.5299   0.4394 -1.281650 0.6514012 
1 1 1   23   29   35 o   2.1998   0.6738   0.0050   0.0550   0.0201   0.0775  -0.0103   0.0782   2.2982   0.9734   2.1014   0.9319 0.1968358 1.347564 
1 1 1   23   29   36 o   3.1670   0.7097   0.1131   0.0516   0.1433   0.0729   0.0828   0.0730   3.5139   0.9937   2.8201   1.0136 0.6938281 1.419437 
1 1 1   23   29   37 o   2.8824   0.6648   0.0843   0.0480   0.1419   0.0686   0.0291   0.0671   3.5102   0.9533   2.2547   0.9268 1.255482 1.329532 
1 1 1   23   29   38 o   5.1686   0.4298   0.2799   0.0443   0.2698   0.0641   0.2892   0.0614   5.0696   0.6324   5.2676   0.5824 -0.1980448 0.8596693 
1 1 1   23   29   39 o   2.4619   0.6504   0.0520   0.0446   0.0841   0.0636   0.0210   0.0626   2.7923   0.9510   2.1316   0.8875 0.6606586 1.300724 
1 1 1   23   29   40 o   2.1894   0.6226   0.0286   0.0428   0.0032   0.0612   0.0528   0.0599   1.9661   0.8497   2.4127   0.9102 -0.4465835 1.245183 
1 1 1   23   30    0 o   9.5631   0.6596   0.9659   0.1753   0.9659   0.1753   0.9659   0.1753   9.5631   0.9329   9.5631   0.9329 0.000000 0.000000 
1 1 1   23   30    1 o   5.0155   1.0583   0.2942   0.1197   0.4021   0.1690   0.1857   0.1695   5.8400   1.4517   4.1909   1.5403 1.649097 2.116603 
1 1 1   23   30    2 o   3.7066   1.0512   0.1047   0.1204   0.0551   0.1702   0.1544   0.1704   3.4258   1.4463   3.9874   1.5258 -0.5615516 2.102404 
1 1 1   23   30    3 o   3.8623   1.0422   0.1166   0.1197   0.2436   0.1724  -0.0016   0.1663   4.5965   1.5655   3.1281   1.3763 1.468399 2.084409 
1 1 1   23   30    4 o   4.1868   1.1081   0.1805   0.1259   0.2163   0.1799   0.1461   0.1763   4.4164   1.5904   3.9572   1.5433 0.4591796 2.216149 
1 1 1   23   30    5 o   12.136   0.5208   1.5287   0.1262   1.6396   0.1791   1.4195   0.1778   12.588   0.7114   11.684   0.7609 0.9036379 1.041696 
1 1 1   23   30    6 o   4.0073   1.0488   0.1338   0.1234  -0.0175   0.1739   0.2872   0.1751   3.1122   1.3839   4.9025   1.5763 -1.790275 2.097549 
1 1 1   23   30    7 o   6.0560   1.0264   0.4332   0.1233   0.3657   0.1691   0.5096   0.1800   5.5187   1.4954   6.5934   1.4063 -1.074752 2.052722 
1 1 1   23   30    8 f   7.4526   0.8486   0.6142   0.1265   0.6300   0.1792   0.5985   0.1784   7.5567   1.1860   7.3486   1.2141 0.2081189 1.697269 
1 1 1   23   30    9 o   4.0620   1.0859   0.1719   0.1209   0.1833   0.1736   0.1612   0.1684   4.1424   1.5522   3.9817   1.5191 0.1607587 2.171864 
1 1 1   23   30   10 o   4.1921   1.0841   0.1896   0.1239   0.0944   0.1836   0.2692   0.1679   3.6619   1.5216   4.7224   1.5448 -1.060477 2.168283 
1 1 1   23   30   11 o   13.553   0.4620   1.8702   0.1235   2.0855   0.1951   1.7265   0.1594   14.168   0.6886   12.939   0.6161 1.228396 0.9239388 
1 1 1   23   30   12 o   3.2323   0.9674   0.0446   0.1108  -0.0259   0.1609   0.1082   0.1529   2.9232   1.3144   3.5414   1.4197 -0.6182232 1.934781 
1 1 1   23   30   13 o   3.0253   0.9264   0.0043   0.1092   0.0966   0.1471  -0.1090   0.1630   3.4228   1.3842   2.6277   1.2315 0.7951081 1.852736 
1 1 1   23   30   14 o   6.3712   0.8743   0.4742   0.1086   0.5137   0.1492   0.4296   0.1585   6.7844   1.0996   5.9581   1.3595 0.8262959 1.748568 
1 1 1   23   30   15 o   8.0044   0.7624   0.7547   0.1108   0.8925   0.1448   0.5600   0.1721   9.1607   0.7906   6.8481   1.3038 2.312644 1.524764 
1 1 1   23   30   16 o   5.5570   0.9381   0.3799   0.1028   0.3952   0.1400   0.3620   0.1513   5.7370   1.2544   5.3771   1.3953 0.3598418 1.876287 
1 1 1   23   30   17 o   10.355   0.5083   1.1421   0.1045   1.1994   0.1418   1.0741   0.1544   10.683   0.6638   10.027   0.7701 0.6569443 1.016683 
1 1 1   23   30   18 o   3.8153   0.9881   0.1760   0.0996   0.2024   0.1316   0.1406   0.1523   4.0254   1.3675   3.6052   1.4267 0.4202197 1.976255 
1 1 1   23   30   19 o   8.2887   0.5702   0.7557   0.0922   0.9007   0.1275   0.5969   0.1335   9.2198   0.6915   7.3577   0.9069 1.862074 1.140438 
1 1 1   23   30   20 f   4.0817   0.9496   0.2086   0.0896   0.1995   0.1234   0.2186   0.1304   4.0044   1.3245   4.1589   1.3613 -0.1545572 1.899292 
1 1 1   23   30   21 o   3.0430   0.8926   0.0671   0.0896   0.0376   0.1236   0.0999   0.1301   2.8327   1.2156   3.2532   1.3075 -0.4205205 1.785282 
1 1 1   23   30   22 o   6.7198   0.6305   0.4934   0.0841   0.4189   0.1149   0.5795   0.1235   6.1459   0.9348   7.2936   0.8464 -1.147682 1.261004 
1 1 1   23   30   23 o   10.703   0.3884   1.1887   0.0831   1.1972   0.1173   1.1801   0.1179   10.744   0.5458   10.662   0.5529 0.8194542E-01 0.7768677 
1 1 1   23   30   24 o   2.4475   0.7736  -0.0263   0.0800   0.0366   0.1141  -0.0871   0.1121   2.7530   1.1741   2.1419   1.0075 0.6111155 1.547113 
1 1 1   23   30   25 o   3.9567   0.9000   0.1848   0.0811   0.2500   0.1257   0.1383   0.1062   4.4525   1.3192   3.4609   1.2245 0.9916170 1.799980 
1 1 1   23   30   26 o   3.8493   0.8636   0.1798   0.0745   0.1743   0.1029   0.1859   0.1079   3.7965   1.2071   3.9021   1.2354 -0.1055830 1.727210 
1 1 1   23   30   27 o   2.6603   0.7989   0.0096   0.0766  -0.0577   0.1015   0.0988   0.1168   2.1408   0.9925   3.1798   1.2521 -1.039051 1.597784 
1 1 1   23   30   28 o   3.2796   0.8929   0.1122   0.0821   0.1167   0.1080   0.1060   0.1264   3.2826   1.2255   3.2766   1.2990 0.5967379E-02 1.785826 
1 1 1   23   30   29 o   3.3638   0.7259   0.1043   0.0659  -0.0229   0.0912   0.2427   0.0952   2.1879   0.9864   4.5397   1.0652 -2.351763 1.451801 
1 1 1   23   30   30 o   3.0410   0.7868   0.0977   0.0627   0.1082   0.0883   0.0870   0.0889   3.1380   1.1161   2.9439   1.1093 0.1940193 1.573560 
1 1 1   23   30   31 o   3.2044   0.7371   0.1088   0.0584   0.1773   0.0844   0.0458   0.0809   3.8762   1.0589   2.5327   1.0256 1.343437 1.474149 
1 1 1   23   30   32 o   2.7388   0.7231   0.0722   0.0537   0.0541   0.0752   0.0912   0.0767   2.5534   1.0049   2.9241   1.0401 -0.3706715 1.446240 
1 1 1   23   30   33 o   2.1557   0.6590   0.0064   0.0521   0.0118   0.0731   0.0008   0.0744   2.1863   0.9364   2.1250   0.9277 0.6131673E-01 1.318090 
1 1 1   23   30   34 o   3.1321   0.6985   0.1109   0.0494   0.0917   0.0696   0.1302   0.0700   2.9028   0.9943   3.3615   0.9813 -0.4587469 1.396971 
1 1 1   23   30   35 o   4.2738   0.5542   0.2015   0.0456   0.2043   0.0644   0.1987   0.0646   4.3071   0.7763   4.2405   0.7913 0.6657696E-01 1.108497 
1 1 1   23   30   36 o   2.2958   0.6440   0.0368   0.0448   0.0581   0.0635   0.0157   0.0631   2.4991   0.9385   2.0925   0.8821 0.4066107 1.287993 
1 1 1   23   30   37 o   3.3206   0.5854   0.1236   0.0411   0.0669   0.0574   0.1831   0.0588   2.5547   0.9007   4.0864   0.7478 -1.531615 1.170712 
1 1 1   23   30   38 o   2.7336   0.6349   0.0812   0.0401   0.0850   0.0580   0.0778   0.0554   2.7850   0.9082   2.6823   0.8876 0.1026752 1.269874 
1 1 1   23   31    0 o   3.0764   1.1679   0.1603   0.1382   0.1603   0.1382   0.1603   0.1382   3.0764   1.6517   3.0764   1.6517 0.000000 0.000000 
1 1 1   23   31    1 o   6.1127   0.8320   0.4348   0.0980   0.4256   0.1388   0.4439   0.1384   6.0364   1.1919   6.1891   1.1610 -0.1527076 1.663900 
1 1 1   23   31    2 o   4.3188   0.9902   0.2268   0.0991   0.2723   0.1412   0.1827   0.1390   4.6876   1.4002   3.9500   1.4006 0.7375994 1.980436 
1 1 1   23   31    3 o   5.0690   0.9558   0.3157   0.0990   0.2861   0.1390   0.3462   0.1411   4.8091   1.3753   5.3289   1.3277 -0.5197344 1.911596 
1 1 1   23   31    4 o   3.0975   0.9248   0.0426   0.1020  -0.0367   0.1472   0.1158   0.1414   2.7218   1.2373   3.4731   1.3748 -0.7512929 1.849606 
1 1 1   23   31    5 o   3.7235   0.9552   0.1410   0.0988   0.0385   0.1386   0.2470   0.1410   2.9949   1.2863   4.4520   1.4125 -1.457149 1.910386 
1 1 1   23   31    6 o   6.1396   0.8300   0.4416   0.0981   0.4220   0.1380   0.4618   0.1396   5.9824   1.1956   6.2967   1.1516 -0.3142724 1.659991 
1 1 1   23   31    7 o   4.4072   0.9145   0.2267   0.0973   0.0785   0.1358   0.3830   0.1395   3.1898   1.3160   5.6246   1.2702 -2.434813 1.828983 
1 1 1   23   31    8 o   3.8266   0.9893   0.1720   0.0987   0.1621   0.1370   0.1826   0.1424   3.7461   1.3838   3.9071   1.4141 -0.1610060 1.978584 
1 1 1   23   31    9 o   9.4485   0.5146   0.9480   0.0972   0.8980   0.1360   1.0002   0.1388   9.1841   0.7406   9.7128   0.7147 -0.5287619 1.029212 
1 1 1   23   31   10 o   4.0358   0.9777   0.2025   0.0956   0.2294   0.1367   0.1768   0.1337   4.2473   1.3937   3.8243   1.3715 0.4230132 1.955367 
1 1 1   23   31   11 o   6.5024   0.7578   0.4893   0.0946   0.5932   0.1354   0.3901   0.1323   7.3217   0.9245   5.6832   1.2011 1.638492 1.515669 
1 1 1   23   31   12 o   2.8683   0.8873   0.0254   0.0967   0.0173   0.1390   0.0329   0.1347   2.8461   1.2547   2.8905   1.2550 -0.4436707E-01 1.774655 
1 1 1   23   31   13 o   4.0575   0.9578   0.2052   0.0923   0.1670   0.1298   0.2444   0.1313   3.7358   1.3502   4.3792   1.3589 -0.6434100 1.915614 
1 1 1   23   31   14 o   6.8121   0.6891   0.5211   0.0933   0.5584   0.1291   0.4804   0.1350   7.1163   0.9073   6.5080   1.0374 0.6082568 1.378183 
1 1 1   23   31   15 o   3.2415   0.9363   0.0897   0.0955   0.0618   0.1268   0.1264   0.1452   2.9956   1.2557   3.4874   1.3891 -0.4917836 1.872545 
1 1 1   23   31   16 o   2.9606   0.8647   0.0652   0.0836   0.0809   0.1163   0.0484   0.1201   3.0519   1.2323   2.8694   1.2134 0.1824975 1.729391 
1 1 1   23   31   17 o   6.3530   0.6429   0.4447   0.0812   0.3848   0.1127   0.5093   0.1170   5.8757   0.9587   6.8304   0.8567 -0.9546461 1.285733 
1 1 1   23   31   18 o   4.9834   0.7972   0.2995   0.0780   0.3489   0.1078   0.2452   0.1130   5.5037   1.0172   4.4631   1.2278 1.040616 1.594437 
1 1 1   23   31   19 o   2.6452   0.7991   0.0175   0.0781   0.0773   0.1083  -0.0472   0.1127   2.9797   1.1950   2.3108   1.0613 0.6688895 1.598215 
1 1 1   23   31   20 o   3.6513   0.8809   0.1581   0.0787   0.1956   0.1095   0.1180   0.1132   3.9919   1.2413   3.3106   1.2503 0.6813467 1.761867 
1 1 1   23   31   21 o   4.1530   0.8906   0.2118   0.0806   0.1827   0.1103   0.2451   0.1180   3.8683   1.2519   4.4377   1.2669 -0.5694230 1.781126 
1 1 1   23   31   22 o   3.2084   0.8754   0.1024   0.0816   0.1398   0.1111   0.0588   0.1201   3.4839   1.2503   2.9329   1.2255 0.5510414 1.750726 
1 1 1   23   31   23 f   2.2970   0.7473  -0.0610   0.0812   0.0005   0.1113  -0.1309   0.1187   2.5270   1.1173   2.0671   0.9925 0.4598911 1.494501 
1 1 1   23   31   24 o   2.4362   0.7899  -0.0511   0.0886  -0.0935   0.1248  -0.0079   0.1259   2.2552   1.0614   2.6172   1.1702 -0.3620541 1.579891 
1 1 1   23   31   25 o   2.9074   0.7502   0.0318   0.0722   0.1863   0.1015  -0.1265   0.1027   3.9196   1.1904   1.8952   0.9132 2.024410 1.500357 
1 1 1   23   31   26 f   2.5245   0.7570   0.0100   0.0705  -0.0638   0.1009   0.0804   0.0985   2.1071   0.9818   2.9419   1.1526 -0.8348675 1.514043 
1 1 1   23   31   27 o   2.2719   0.7324  -0.0507   0.0726  -0.0979   0.0939   0.0195   0.1145   1.8853   0.8998   2.6584   1.1558 -0.7731285 1.464792 
1 1 1   23   31   28 f   3.0414   0.7714   0.0991   0.0598   0.1128   0.0857   0.0861   0.0835   3.1750   1.1024   2.9078   1.0793 0.2672100 1.542753 
1 1 1   23   31   29 o   2.2706   0.6859   0.0078   0.0565   0.0465   0.0815  -0.0279   0.0783   2.5436   1.0296   1.9977   0.9065 0.5459771 1.371770 
1 1 1   23   31   30 o   2.8129   0.7251   0.0810   0.0532   0.0712   0.0765   0.0903   0.0740   2.7236   1.0281   2.9023   1.0226 -0.1786251 1.450103 
1 1 1   23   31   31 o   5.3175   0.4545   0.2975   0.0481   0.3366   0.0689   0.2603   0.0672   5.6725   0.6071   4.9625   0.6766 0.7099695 0.9090484 
1 1 1   23   31   32 o   2.8434   0.6677   0.0826   0.0482   0.1343   0.0674   0.0283   0.0690   3.4176   0.9514   2.2691   0.9372 1.148521 1.335467 
1 1 1   23   31   33 o   3.0413   0.6680   0.1043   0.0449   0.0978   0.0631   0.1109   0.0639   2.9577   0.9459   3.1248   0.9436 -0.1671038 1.336062 
1 1 1   23   31   34 o   2.2858   0.6392   0.0386   0.0436   0.0281   0.0609   0.0496   0.0623   2.1740   0.8866   2.3975   0.9210 -0.2235034 1.278400 
1 1 1   23   31   35 o   2.9895   0.6294   0.0990   0.0413   0.1284   0.0597   0.0719   0.0573   3.3630   0.8783   2.6160   0.9018 0.7470300 1.258833 
1 1 1   23   32    0 o   2.2901   0.9869   0.0713   0.1177   0.0713   0.1177   0.0713   0.1177   2.2901   1.3956   2.2901   1.3956 0.000000 0.000000 
1 1 1   23   32    1 o   2.9721   0.8622   0.0589   0.0853  -0.0037   0.1215   0.1196   0.1197   2.5984   1.1561   3.3458   1.2795 -0.7473745 1.724418 
1 1 1   23   32    2 o   3.3018   0.8953   0.1102   0.0846   0.1558   0.1207   0.0661   0.1186   3.6342   1.3034   2.9693   1.2277 0.6648848 1.790590 
1 1 1   23   32    3 o   3.5887   0.9195   0.1503   0.0852   0.1586   0.1201   0.1418   0.1208   3.6558   1.3010   3.5217   1.2997 0.1341255 1.839019 
1 1 1   23   32    4 o   2.8706   0.8595   0.0477   0.0854   0.0442   0.1193   0.0514   0.1222   2.8383   1.2054   2.9030   1.2257 -0.6461215E-01 1.719075 
1 1 1   23   32    5 o   2.4946   0.8011  -0.0290   0.0870  -0.0340   0.1266  -0.0246   0.1197   2.5069   1.1417   2.4823   1.1240 0.2460933E-01 1.602117 
1 1 1   23   32    6 o   3.5038   0.9009   0.1383   0.0837   0.1827   0.1168   0.0913   0.1202   3.8619   1.2883   3.1457   1.2597 0.7162352 1.801819 
1 1 1   23   32    7 o   4.6265   0.8680   0.2619   0.0824   0.2152   0.1138   0.3135   0.1196   4.1698   1.2589   5.0832   1.1952 -0.9134145 1.735946 
1 1 1   23   32    8 o   4.3274   0.9052   0.2317   0.0843   0.1951   0.1156   0.2732   0.1231   3.9758   1.2809   4.6790   1.2794 -0.7031274 1.810393 
1 1 1   23   32    9 o   4.6083   0.8528   0.2586   0.0805   0.2064   0.1114   0.3156   0.1164   4.0911   1.2483   5.1255   1.1622 -1.034369 1.705542 
1 1 1   23   32   10 o   3.0400   0.8668   0.0785   0.0817   0.0534   0.1142   0.1047   0.1168   2.8572   1.1943   3.2229   1.2566 -0.3657472 1.733638 
1 1 1   23   32   11 o   3.8000   0.8709   0.1703   0.0800   0.2449   0.1132   0.0959   0.1130   4.4599   1.2299   3.1402   1.2334 1.319728 1.741851 
1 1 1   23   32   12 o   2.8924   0.8440   0.0601   0.0796   0.0368   0.1144   0.0819   0.1109   2.7564   1.1756   3.0284   1.2114 -0.2719309 1.687992 
1 1 1   23   32   13 o   4.9283   0.7987   0.2923   0.0776   0.3433   0.1083   0.2386   0.1111   5.4490   1.0313   4.4075   1.2198 1.041422 1.597322 
1 1 1   23   32   14 o   2.5518   0.7961   0.0036   0.0793   0.0062   0.1085   0.0006   0.1162   2.5309   1.1125   2.5726   1.1390 -0.4173064E-01 1.592169 
1 1 1   23   32   15 o   4.3315   0.8595   0.2327   0.0779   0.2540   0.1031   0.2045   0.1189   4.6075   1.1267   4.0555   1.2983 0.5520134 1.718973 
1 1 1   23   32   16 o   2.8322   0.8174   0.0321   0.0801  -0.0662   0.1124   0.1333   0.1140   2.2280   1.0375   3.4365   1.2633 -1.208486 1.634721 
1 1 1   23   32   17 o   3.1220   0.8356   0.0644   0.0819  -0.0555   0.1137   0.1935   0.1180   2.2862   1.0564   3.9578   1.2949 -1.671604 1.671113 
1 1 1   23   32   18 o   2.8177   0.8383   0.0401   0.0822   0.0895   0.1166  -0.0086   0.1158   3.1139   1.2432   2.5215   1.1250 0.5923707 1.676658 
1 1 1   23   32   19 o   4.6020   0.8617   0.2624   0.0841   0.1743   0.1197   0.3479   0.1180   3.7876   1.3040   5.4163   1.1269 -1.628725 1.723405 
1 1 1   23   32   20 o   2.6453   0.7921   0.0179   0.0751   0.0879   0.1104  -0.0423   0.1024   3.0687   1.2148   2.2219   1.0169 0.8467720 1.584273 
1 1 1   23   32   21 o   4.8159   0.7218   0.2706   0.0686   0.3256   0.0950   0.2106   0.0993   5.4542   0.8705   4.1775   1.1516 1.276678 1.443581 
1 1 1   23   32   22 o   2.9859   0.7973   0.0843   0.0669   0.0431   0.0932   0.1283   0.0962   2.6216   1.0864   3.3503   1.1673 -0.7287154 1.594671 
1 1 1   23   32   23 o   2.8803   0.7628   0.0723   0.0645   0.0001   0.0947   0.1347   0.0880   2.3570   1.0376   3.4035   1.1185 -1.046431 1.525609 
1 1 1   23   32   24 o   2.3616   0.7059   0.0168   0.0587  -0.0189   0.0824   0.0536   0.0837   2.1015   0.9429   2.6217   1.0508 -0.5201683 1.411820 
1 1 1   23   32   25 o   2.1461   0.6720  -0.0086   0.0572  -0.0092   0.0794  -0.0080   0.0824   2.1239   0.9409   2.1683   0.9597 -0.4440475E-01 1.343965 
1 1 1   23   32   26 o   2.2526   0.6916  -0.0104   0.0622   0.0507   0.0820  -0.0936   0.0956   2.5829   1.0379   1.9224   0.9143 0.6604203 1.383132 
1 1 1   23   32   27 o   2.4532   0.7088   0.0386   0.0551   0.0274   0.0762   0.0508   0.0799   2.3406   0.9770   2.5658   1.0272 -0.2251918 1.417633 
1 1 1   23   32   28 o   1.9752   0.6295  -0.0247   0.0529  -0.0400   0.0738  -0.0087   0.0758   1.8698   0.8589   2.0805   0.9206 -0.2106668 1.259047 
1 1 1   23   32   29 o   2.4926   0.6974   0.0491   0.0514   0.0421   0.0702   0.0571   0.0755   2.4018   0.9624   2.5834   1.0096 -0.1815994 1.394846 
1 1 1   23   32   30 o   2.7753   0.6489   0.0694   0.0467   0.0096   0.0630   0.1420   0.0694   2.0416   0.8717   3.5089   0.9613 -1.467319 1.297718 
1 1 1   23   32   31 o   2.6720   0.6550   0.0752   0.0428   0.0741   0.0602   0.0763   0.0608   2.6567   0.9235   2.6872   0.9290 -0.3056288E-01 1.309911 
1 1 1   23   33    0 o   1.7792   0.8372  -0.0048   0.1082  -0.0048   0.1082  -0.0048   0.1082   1.7792   1.1840   1.7792   1.1840 0.000000 0.000000 
1 1 1   23   33    1 o   2.8160   0.8227   0.0520   0.0764   0.0162   0.1086   0.0870   0.1074   2.5872   1.1253   3.0447   1.2004 -0.4575231 1.645334 
1 1 1   23   33    2 o   4.6907   0.7996   0.2648   0.0754   0.1994   0.1063   0.3309   0.1070   4.0387   1.2165   5.3427   1.0380 -1.303999 1.599189 
1 1 1   23   33    3 o   4.0453   0.8602   0.1999   0.0756   0.2252   0.1072   0.1749   0.1067   4.2917   1.2017   3.7989   1.2312 0.4928215 1.720445 
1 1 1   23   33    4 o   2.5218   0.7856   0.0023   0.0774  -0.0160   0.1087   0.0211   0.1102   2.4146   1.0832   2.6290   1.1382 -0.2144356 1.571251 
1 1 1   23   33    5 o   3.1216   0.8318   0.0963   0.0728   0.1412   0.1032   0.0518   0.1028   3.4815   1.2091   2.7617   1.1426 0.7198427 1.663625 
1 1 1   23   33    6 o   2.9489   0.8443   0.0714   0.0770   0.0819   0.1160   0.0631   0.1030   3.0574   1.2322   2.8403   1.1545 0.2171199 1.688546 
1 1 1   23   33    7 o   3.2778   0.8352   0.1154   0.0725   0.1634   0.1019   0.0660   0.1032   3.6923   1.2032   2.8633   1.1587 0.8289645 1.670416 
1 1 1   23   33    8 o   2.6168   0.7885   0.0301   0.0726   0.0331   0.1014   0.0269   0.1041   2.6241   1.1126   2.6096   1.1175 0.1450276E-01 1.576917 
1 1 1   23   33    9 o   2.6638   0.7926   0.0372   0.0726   0.0616   0.0981   0.0077   0.1079   2.7942   1.1301   2.5335   1.1116 0.2606416 1.585154 
1 1 1   23   33   10 o   2.8068   0.7690   0.0440   0.0685  -0.0437   0.0941   0.1430   0.1000   2.1181   0.9717   3.4955   1.1922 -1.377401 1.538018 
1 1 1   23   33   11 o   3.7001   0.8256   0.1614   0.0698   0.1197   0.0969   0.2063   0.1006   3.2729   1.1685   4.1272   1.1667 -0.8543112 1.651236 
1 1 1   23   33   12 o   2.9665   0.8589   0.0693   0.0816   0.0375   0.1269   0.0918   0.1066   2.8568   1.2289   3.0762   1.2002 -0.2194211 1.717734 
1 1 1   23   33   13 o   2.9744   0.8222   0.0799   0.0720   0.1131   0.1020   0.0469   0.1015   3.2308   1.1941   2.7181   1.1305 0.5127151 1.644370 
1 1 1   23   33   14 o   8.9780   0.4147   0.8412   0.0744   0.8562   0.1035   0.8252   0.1070   9.0707   0.5703   8.8852   0.6022 0.1855230 0.8293688 
1 1 1   23   33   15 o   4.1410   0.8036   0.2193   0.0756   0.2972   0.0967   0.0971   0.1212   5.0913   0.9853   3.1907   1.2697 1.900573 1.607132 
1 1 1   23   33   16 o   3.5526   0.8309   0.1490   0.0687   0.1413   0.0969   0.1567   0.0974   3.4767   1.1737   3.6284   1.1764 -0.1517336 1.661728 
1 1 1   23   33   17 o   2.7829   0.7893   0.0609   0.0677   0.0863   0.0963   0.0361   0.0952   2.9762   1.1449   2.5895   1.0868 0.3867192 1.578577 
1 1 1   23   33   18 o   2.8026   0.7821   0.0649   0.0656   0.0971   0.0943   0.0348   0.0913   3.0603   1.1446   2.5450   1.0661 0.5153623 1.564213 
1 1 1   23   33   19 o   3.8104   0.7777   0.1728   0.0627   0.1586   0.0895   0.1865   0.0879   3.6553   1.1195   3.9656   1.0798 -0.3102891 1.555416 
1 1 1   23   33   20 o   2.9335   0.7368   0.0790   0.0585   0.1489   0.0857   0.0179   0.0801   3.5558   1.0964   2.3111   0.9846 1.244701 1.473593 
1 1 1   23   33   21 o   2.6635   0.6951   0.0418   0.0563  -0.0415   0.0773   0.1361   0.0822   1.9101   0.8779   3.4168   1.0780 -1.506708 1.390241 
1 1 1   23   33   22 f   2.8280   0.7406   0.0801   0.0560   0.0933   0.0789   0.0667   0.0796   2.9552   1.0543   2.7008   1.0403 0.2544529 1.481133 
1 1 1   23   33   23 o   5.2278   0.5368   0.3011   0.0533   0.2375   0.0771   0.3595   0.0738   4.6033   0.8690   5.8523   0.6305 -1.248951 1.073636 
1 1 1   23   33   24 o   2.2981   0.6770   0.0264   0.0516   0.0302   0.0725   0.0225   0.0735   2.3237   0.9602   2.2725   0.9545 0.5119801E-01 1.353957 
1 1 1   23   33   25 o   2.4731   0.6696   0.0484   0.0486   0.0850   0.0675   0.0088   0.0702   2.8180   0.9780   2.1282   0.9148 0.6897349 1.339123 
1 1 1   23   33   26 o   2.4613   0.6763   0.0507   0.0475   0.0445   0.0637   0.0585   0.0714   2.3597   0.9264   2.5630   0.9856 -0.2032382 1.352631 
1 1 1   23   33   27 o   2.5995   0.6512   0.0673   0.0432   0.0450   0.0604   0.0907   0.0618   2.3325   0.9047   2.8666   0.9369 -0.5341144 1.302453 
1 1 1   23   33   28 o   5.2435   0.5051   0.2907   0.0523   0.3588   0.0770   0.2324   0.0712   5.8333   0.6597   4.6536   0.7651 1.179697 1.010219 
1 1 1   23   34    0 o   2.8042   0.9939   0.1305   0.0957   0.1305   0.0957   0.1305   0.0957   2.8042   1.4056   2.8042   1.4056 0.000000 0.000000 
1 1 1   23   34    1 o   2.1910   0.6998  -0.0396   0.0676  -0.1011   0.0964   0.0198   0.0947   1.9055   0.9100   2.4764   1.0634 -0.5708742 1.399632 
1 1 1   23   34    2 o   2.6059   0.7710   0.0383   0.0674   0.0407   0.0949   0.0359   0.0956   2.6195   1.0917   2.5923   1.0889 0.2718806E-01 1.541900 
1 1 1   23   34    3 o   2.6884   0.7787   0.0507   0.0668   0.0585   0.0943   0.0429   0.0947   2.7430   1.1088   2.6337   1.0936 0.1093507 1.557353 
1 1 1   23   34    4 o   3.4280   0.7452   0.1170   0.0662   0.0060   0.0914   0.2394   0.0960   2.3565   1.0286   4.4994   1.0787 -2.142850 1.490461 
1 1 1   23   34    5 o   2.2903   0.7227  -0.0132   0.0676  -0.0116   0.0937  -0.0151   0.0975   2.2789   1.0146   2.3017   1.0295 -0.2276921E-01 1.445404 
1 1 1   23   34    6 o   3.3410   0.7988   0.1195   0.0656   0.0673   0.0879   0.1851   0.0986   2.7664   1.0874   3.9155   1.1703 -1.149071 1.597551 
1 1 1   23   34    7 o   3.1625   0.8248   0.1072   0.0694   0.0889   0.1021   0.1230   0.0947   3.0290   1.1758   3.2960   1.1571 -0.2669830 1.649633 
1 1 1   23   34    8 o   2.6695   0.7704   0.0442   0.0668   0.0870   0.0951   0.0025   0.0939   2.9760   1.1397   2.3630   1.0369 0.6130033 1.540831 
1 1 1   23   34    9 o   3.7719   0.7998   0.1700   0.0662   0.2030   0.0925   0.1354   0.0948   4.1272   1.1006   3.4166   1.1608 0.7106259 1.599600 
1 1 1   23   34   10 o   4.3911   0.7175   0.2148   0.0682   0.0942   0.0917   0.3642   0.1020   3.0223   1.1288   5.7599   0.8858 -2.737548 1.434918 
1 1 1   23   34   11 o   2.9621   0.7881   0.0832   0.0659   0.1278   0.0924   0.0369   0.0941   3.3393   1.1458   2.5849   1.0825 0.7543991 1.576283 
1 1 1   23   34   12 o   2.9410   0.7874   0.0830   0.0650   0.0497   0.0923   0.1158   0.0916   2.6619   1.0891   3.2200   1.1375 -0.5581725 1.574804 
1 1 1   23   34   13 o   2.7085   0.7585   0.0602   0.0615   0.0419   0.0862   0.0791   0.0876   2.5514   1.0499   2.8655   1.0949 -0.3140936 1.516921 
1 1 1   23   34   14 o   2.0719   0.6632  -0.0287   0.0595  -0.0110   0.0812  -0.0493   0.0876   2.1338   0.9474   2.0100   0.9282 0.1237583 1.326360 
1 1 1   23   34   15 o   3.3167   0.6914   0.1177   0.0586   0.2151   0.0805   0.0083   0.0853   4.3289   0.9553   2.3046   0.9998 2.024355 1.382813 
1 1 1   23   34   16 o   2.0400   0.6489  -0.0227   0.0559  -0.0068   0.0770  -0.0406   0.0814   2.1080   0.9309   1.9721   0.9042 0.1359404 1.297798 
1 1 1   23   34   17 o   2.6959   0.7156   0.0698   0.0523   0.0634   0.0730   0.0767   0.0750   2.6231   1.0001   2.7688   1.0239 -0.1457608 1.431278 
1 1 1   23   34   18 o   3.0700   0.6941   0.1034   0.0508   0.1484   0.0714   0.0571   0.0725   3.5814   0.9718   2.5586   0.9913 1.022840 1.388159 
1 1 1   23   34   19 o   3.9503   0.6272   0.1769   0.0484   0.1686   0.0682   0.1854   0.0687   3.8481   0.9015   4.0525   0.8723 -0.2043736 1.254416 
1 1 1   23   34   20 o   2.7133   0.6454   0.0632   0.0483   0.1387   0.0683  -0.0120   0.0682   3.4705   0.9548   1.9561   0.8685 1.514385 1.290747 
1 1 1   23   34   21 o   3.5212   0.6495   0.1419   0.0462   0.1432   0.0653   0.1407   0.0655   3.5378   0.9155   3.5046   0.9216 0.3326702E-01 1.299063 
1 1 1   23   34   22 o   2.0319   0.6257  -0.0057   0.0489  -0.0365   0.0691   0.0251   0.0691   1.8197   0.8337   2.2442   0.9331 -0.4244901 1.251319 
1 1 1   23   34   23 o   2.6093   0.6781   0.0653   0.0470   0.0856   0.0676   0.0463   0.0654   2.8248   0.9788   2.3939   0.9387 0.4308479 1.356198 
1 1 1   23   35    0 o   5.3976   0.4780   0.3127   0.0711   0.3127   0.0711   0.3127   0.0711   5.3976   0.6759   5.3976   0.6759 0.000000 0.000000 
1 1 1   23   35    1 o   4.5198   0.5993   0.2260   0.0530   0.2496   0.0751   0.2028   0.0747   4.8162   0.7800   4.2235   0.9101 0.5926738 1.198600 
1 1 1   23   35    2 o   3.5961   0.7055   0.1501   0.0526   0.1655   0.0752   0.1352   0.0737   3.7764   0.9853   3.4159   1.0099 0.3604546 1.410923 
1 1 1   23   35    3 o   2.7526   0.7203   0.0750   0.0530   0.0627   0.0753   0.0871   0.0745   2.6326   1.0124   2.8726   1.0248 -0.2399905 1.440596 
1 1 1   23   35    4 o   2.4500   0.7163   0.0352   0.0572   0.0403   0.0811   0.0301   0.0808   2.4912   1.0204   2.4089   1.0056 0.8228397E-01 1.432660 
1 1 1   23   35    5 o   2.0493   0.6509  -0.0240   0.0564   0.0046   0.0783  -0.0547   0.0813   2.1986   0.9558   1.9000   0.8839 0.2986009 1.301847 
1 1 1   23   35    6 o   6.2264   0.4209   0.4088   0.0516   0.3288   0.0731   0.4879   0.0727   5.5866   0.6545   6.8661   0.5294 -1.279509 0.8417497 
1 1 1   23   35    7 o   2.7607   0.7241   0.0738   0.0540   0.0982   0.0768   0.0498   0.0760   2.9980   1.0430   2.5235   1.0048 0.4745054 1.448292 
1 1 1   23   35    8 o   2.5368   0.6973   0.0339   0.0550   0.1092   0.0822  -0.0272   0.0741   3.1294   1.0802   1.9443   0.8821 1.185086 1.394639 
1 1 1   23   35    9 o   1.6463   0.5564  -0.0900   0.0521  -0.0550   0.0730  -0.1263   0.0744   1.7797   0.8316   1.5129   0.7395 0.2667625 1.112827 
1 1 1   23   35   10 o   2.1166   0.6493   0.0037   0.0509  -0.0027   0.0715   0.0103   0.0726   2.0641   0.9051   2.1692   0.9312 -0.1051309 1.298626 
1 1 1   23   35   11 o   5.3562   0.4523   0.3050   0.0475   0.3247   0.0629   0.2789   0.0726   5.5888   0.5630   5.1235   0.7081 0.4652333 0.9046701 
1 1 1   23   35   12 o   2.9932   0.6709   0.0985   0.0479   0.0517   0.0696   0.1407   0.0660   2.4835   0.9696   3.5030   0.9275 -1.019480 1.341804 
1 1 1   23   35   13 o   2.0398   0.6209   0.0036   0.0464   0.0232   0.0656  -0.0162   0.0657   2.1867   0.9090   1.8930   0.8460 0.2936203 1.241822 
1 1 1   23   35   14 o   4.2487   0.5309   0.2009   0.0428   0.2674   0.0605   0.1342   0.0606   5.0599   0.5977   3.4376   0.8777 1.622306 1.061865 
1 1 1   23   35   15 o   3.1355   0.6618   0.1128   0.0453   0.1302   0.0607   0.0908   0.0680   3.3841   0.8860   2.8869   0.9833 0.4971504 1.323607 
1 1 1   23   35   16 o   2.1803   0.6138   0.0236   0.0431   0.0654   0.0601  -0.0205   0.0618   2.5552   0.9195   1.8055   0.8132 0.7496544 1.227562 
1 1 1   23   35   17 o   1.6916   0.5522  -0.0401   0.0439  -0.0534   0.0630  -0.0276   0.0612   1.6324   0.7651   1.7508   0.7964 -0.1184276 1.104354 
1 1 1   23   36    0 f   2.1579   0.8129   0.0743   0.0665   0.0743   0.0665   0.0743   0.0665   2.1579   1.1497   2.1579   1.1497 0.000000 0.000000 
1 1 1   23   36    1 o   2.0247   0.6406  -0.0211   0.0536  -0.0442   0.0732   0.0057   0.0787   1.8382   0.8486   2.2112   0.9598 -0.3730003 1.281167 
1 1 1   23   36    2 o   4.3911   0.5610   0.2118   0.0477   0.1683   0.0666   0.2575   0.0682   3.8527   0.8833   4.9295   0.6919 -1.076810 1.122013 
1 1 1   23   36    3 o   2.9883   0.6803   0.1000   0.0462   0.1053   0.0646   0.0944   0.0662   3.0533   0.9539   2.9233   0.9701 0.1300378 1.360565 
1 1 1   23   36    4 o   4.3991   0.5263   0.2151   0.0438   0.2705   0.0609   0.1556   0.0631   5.0890   0.5983   3.7093   0.8659 1.379682 1.052518 
1 1 1   23   36    5 o   2.0100   0.6127   0.0032   0.0451   0.0185   0.0646  -0.0112   0.0629   2.1348   0.8959   1.8852   0.8360 0.2495100 1.225341 
1 1 1   23   36    6 o   2.3618   0.6348   0.0457   0.0430   0.0731   0.0598   0.0164   0.0618   2.6426   0.9202   2.0810   0.8746 0.5616522 1.269518 
1 1 1   23   36    7 o   5.1260   0.3946   0.2726   0.0404   0.2635   0.0559   0.2826   0.0586   5.0371   0.5547   5.2149   0.5614 -0.1777968 0.7891688 
1 1 1   23   36    8 o   4.2606   0.5891   0.2004   0.0489   0.2742   0.0716   0.1360   0.0669   5.0811   0.7049   3.4402   0.9442 1.640886 1.178264 
1 1 1   24    1    0 o  236.108   1.6900  557.773   11.284  557.773   11.284  557.773   11.284  236.108   2.3901  236.108   2.3901 0.000000 0.000000 
1 1 1   24    1    1 o  346.785   2.1346  1203.48   14.805  1196.78   20.878  1210.25   20.998  345.815   3.0186  347.756   3.0191 -1.940674 4.269286 
1 1 1   24    1    2 o  135.398   2.2326  182.505   5.7487  186.603   9.8373  180.379   7.0842  136.529   3.6026  134.266   2.6381 2.262589 4.465276 
1 1 1   24    1    3 o  309.479   1.9618  958.263   12.142  947.870   17.037  968.991   17.309  307.775   2.7678  311.184   2.7811 -3.409241 3.923693 
1 1 1   24    1    4 o  140.842   1.4547  198.311   4.0864  200.123   6.0195  196.762   5.5652  141.437   2.1280  140.248   1.9841 1.189133 2.909429 
1 1 1   24    1    5 o  202.467   1.3780  410.018   5.5794  407.283   7.8146  412.862   7.9685  201.779   1.9364  203.155   1.9612 -1.376465 2.756087 
1 1 1   24    1    6 o  204.674   1.3777  419.019   5.6388  416.652   7.9003  421.477   8.0507  204.085   1.9355  205.263   1.9611 -1.177338 2.755369 
1 1 1   24    1    7 o  262.750   1.6471  690.738   8.6551  697.145   12.247  684.344   12.234  263.968   2.3197  261.532   2.3388 2.435822 3.294134 
1 1 1   24    1    8 o  286.647   1.6459  822.092   9.4353  822.084   13.274  822.100   13.414  286.646   2.3154  286.647   2.3399 -0.1190186E-02 3.291807 
1 1 1   24    1    9 o  165.577   1.7519  274.977   5.7411  269.645   8.7294  279.041   7.6212  164.151   2.6589  167.002   2.2818 -2.850845 3.503777 
1 1 1   24    1   10 o   65.353   1.9410   42.722   2.5361   41.149   3.5480   44.366   3.6264   64.123   2.7666   66.582   2.7232 -2.459450 3.882024 
1 1 1   24    1   11 o  289.147   1.6418  836.450   9.4930  832.271   13.294  840.798   13.560  288.411   2.3047  289.883   2.3389 -1.471344 3.283627 
1 1 1   24    1   12 f  288.672   1.6357  833.663   9.4417  827.428   13.199  840.196   13.511  287.569   2.2950  289.776   2.3313 -2.207764 3.271417 
1 1 1   24    1   13 o   98.099   1.3341   96.493   2.6062   98.904   3.5513   93.678   3.8367   99.433   1.7858   96.766   1.9825 2.666901 2.668211 
1 1 1   24    1   14 o   84.761   1.2253   71.839   2.0766   73.853   2.9706   69.913   2.9040   85.922   1.7287   83.599   1.7369 2.323509 2.450511 
1 1 1   24    1   15 o  225.760   1.3042  509.883   5.8887  514.935   8.3570  504.900   8.2991  226.871   1.8418  224.649   1.8471 2.221817 2.608478 
1 1 1   24    1   16 o  118.762   1.1099  141.165   2.6310  139.941   3.8366  142.251   3.6149  118.274   1.6219  119.249   1.5157 -0.9752502 2.219881 
1 1 1   24    1   17 o   99.139   1.0637   98.315   2.1090   99.490   2.9922   97.155   2.9731   99.728   1.5002   98.550   1.5084 1.177605 2.127407 
1 1 1   24    1   18 o  183.506   1.1389  336.762   4.1790  343.060   5.9842  330.767   5.8384  185.180   1.6158  181.832   1.6054 3.347839 2.277767 
1 1 1   24    1   19 o   78.899   1.1377   62.295   1.7937   62.675   2.4882   61.885   2.5880   79.150   1.5718   78.648   1.6453 0.5020294 2.275451 
1 1 1   24    1   20 o   79.702   1.2772   62.554   1.9517   67.051   3.3157   60.170   2.4143   81.853   2.0254   77.552   1.5565 4.301079 2.554440 
1 1 1   24    1   21 o  132.933   1.0099  176.690   2.6765  175.579   3.6370  178.001   3.9530  132.480   1.3727  133.386   1.4818 -0.9062042 2.019875 
1 1 1   24    1   22 o   27.932   2.1892   7.8237   1.2155   8.9974   1.7475   6.7236   1.6918   29.966   2.9158   25.897   3.2663 4.068165 4.378380 
1 1 1   24    1   23 o   16.699   3.1586   2.9022   1.1307   1.6348   1.6338   4.0674   1.5665   13.641   4.8047   19.758   4.1013 -6.117076 6.317118 
1 1 1   24    1   24 o  145.485   1.0380  211.441   3.0081  208.081   4.0612  215.526   4.4774  144.210   1.4081  146.760   1.5254 -2.550110 2.075951 
1 1 1   24    1   25 f   63.603   1.0323   40.462   1.3125   40.999   1.8898   39.961   1.8243   64.010   1.4761   63.196   1.4434 0.8145409 2.064527 
1 1 1   24    1   26 o  100.172   0.8877  100.244   1.7741  102.436   2.6142   98.372   2.4154  101.184   1.2918   99.160   1.2179 2.024567 1.775424 
1 1 1   24    1   27 o  167.307   0.9913  280.058   3.3164  277.641   4.6418  282.578   4.7400  166.570   1.3934  168.043   1.4104 -1.473236 1.982563 
1 1 1   24    1   28 o  109.772   0.8848  120.550   1.9341  120.353   2.6152  120.788   2.8734  109.676   1.1922  109.868   1.3076 -0.1924286 1.769559 
1 1 1   24    1   29 o  106.819   0.8498  114.214   1.8127  114.944   2.4989  113.402   2.6334  107.182   1.1657  106.457   1.2368 0.7249680 1.699606 
1 1 1   24    1   30 o   79.298   0.8176   62.838   1.2954   64.660   1.8831   61.201   1.7849   80.387   1.1713   78.209   1.1411 2.178757 1.635224 
1 1 1   24    1   31 o   87.097   0.7810   75.890   1.3599   76.393   1.9520   75.415   1.8957   87.377   1.1170   86.817   1.0918 0.5597763 1.561926 
1 1 1   24    1   32 o   50.075   0.9493   25.136   0.9472   24.646   1.3939   25.556   1.2912   49.619   1.4046   50.531   1.2776 -0.9118347 1.898691 
1 1 1   24    1   33 o   43.818   0.9876   19.149   0.8634   20.257   1.2759   18.213   1.1727   44.982   1.4183   42.654   1.3746 2.328033 1.975149 
1 1 1   24    1   34 o   53.278   0.8508   28.394   0.9046   28.668   1.3267   28.156   1.2365   53.517   1.2395   53.039   1.1657 0.4777374 1.701533 
1 1 1   24    1   35 o   26.343   1.4018   6.9461   0.7355   7.0870   1.0951   6.8302   0.9928   26.583   2.0598   26.102   1.9018 0.4803886 2.803515 
1 1 1   24    1   36 o   14.264   2.4159   2.1278   0.6798   2.2467   1.0002   2.0257   0.9268   14.631   3.4669   13.896   3.3655 0.7351351 4.831758 
1 1 1   24    1   37 o   50.662   0.8853   25.717   0.8929   25.528   1.3252   25.874   1.2083   50.489   1.3124   50.836   1.1885 -0.3467827 1.770560 
1 1 1   24    1   38 o   10.890   2.7292   0.9931   0.7645   0.5191   1.0811   1.4673   1.0812   9.6076   3.8017   12.173   3.9169 -2.565253 5.458495 
1 1 1   24    1   39 o   91.858   0.7572   84.483   1.3911   85.080   1.9695   83.890   1.9652   92.182   1.0683   91.535   1.0735 0.6474609 1.514442 
1 1 1   24    1   40 o   74.524   0.7172   55.541   1.0622   55.048   1.4214   56.165   1.5984   74.154   0.9584   74.893   1.0671 -0.7391891 1.434304 
1 1 1   24    1   41 o   77.890   0.7075   60.758   1.1014   60.995   1.5314   60.505   1.5852   78.049   0.9810   77.731   1.0197 0.3180008 1.414975 
1 1 1   24    1   42 o   57.843   0.7004   33.554   0.8079   32.881   1.1824   34.144   1.1064   57.295   1.0319   58.391   0.9474 -1.096859 1.400814 
1 1 1   24    1   43 o   39.996   0.7896   16.023   0.6314   16.642   0.9035   15.432   0.8827   40.751   1.1085   39.241   1.1247 1.509960 1.579196 
1 1 1   24    1   44 o   17.727   1.4077   3.1728   0.4982   3.3333   0.6974   3.0055   0.7120   18.191   1.9170   17.264   2.0620 0.9274426 2.815430 
1 1 1   24    1   45 o   39.168   0.7524   15.173   0.5774   16.402   0.9287   14.399   0.7371   40.435   1.1484   37.902   0.9723 2.532314 1.504782 
1 1 1   24    1   46 o   34.554   0.6716   12.007   0.4624   12.497   0.6353   11.455   0.6743   35.310   0.8996   33.798   0.9975 1.512085 1.343240 
1 1 1   24    1   47 o   16.584   1.1359   2.7886   0.3737   2.9235   0.5053   2.6256   0.5552   17.039   1.4827   16.129   1.7212 0.9105854 2.271762 
1 1 1   24    1   48 o   18.391   1.0596   3.3630   0.3614   3.2838   0.4338   3.5428   0.6536   18.070   1.2003   18.711   1.7465 -0.6407280 2.119182 
1 1 1   24    1   49 o   26.441   0.5920   7.0576   0.3075   7.2573   0.4023   6.7769   0.4769   26.903   0.7477   25.980   0.9179 0.9233932 1.183916 
1 1 1   24    1   50 o   45.745   0.3964   20.954   0.3608   20.872   0.4857   21.055   0.5390   45.650   0.5319   45.841   0.5879 -0.1909714 0.7927969 
1 1 1   24    1   51 o   16.621   0.9496   2.6730   0.2983   3.1770   0.5326   2.4428   0.3600   17.685   1.5059   15.557   1.1571 2.127936 1.899118 
1 1 1   24    1   52 f   7.5004   1.9053   0.5251   0.3645   0.5922   0.4819   0.4354   0.5574   7.6987   2.6170   7.3021   2.7700 0.3966384 3.810683 
1 1 1   24    1   53 o   12.331   1.2234   1.5593   0.3011   1.7009   0.4394   1.4339   0.4134   12.862   1.7081   11.801   1.7518 1.061030 2.446739 
1 1 1   24    1   54 o   36.292   0.4713   13.223   0.3411   13.495   0.5039   12.992   0.4636   36.630   0.6878   35.954   0.6447 0.6762962 0.9426597 
1 1 1   24    1   55 o   16.997   0.7957   2.9276   0.2644   3.0059   0.4231   2.8774   0.3387   17.152   1.2335   16.842   1.0055 0.3104572 1.591369 
1 1 1   24    1   56 o   20.900   0.5918   4.3960   0.2461   4.6529   0.3708   4.1938   0.3290   21.434   0.8651   20.365   0.8077 1.068300 1.183533 
1 1 1   24    1   57 o   11.809   0.8772   1.4318   0.2067   1.5658   0.3034   1.3157   0.2824   12.326   1.2309   11.293   1.2502 1.032683 1.754459 
1 1 1   24    1   58 o   4.2293   1.2597   0.0320   0.1852   0.1605   0.2721  -0.0789   0.2527   4.7686   1.9008   3.6899   1.6536 1.078677 2.519393 
1 1 1   24    1   59 f   12.898   0.6670   1.7107   0.1720   1.7410   0.2477   1.6825   0.2389   13.004   0.9525   12.791   0.9339 0.2132149 1.333911 
1 1 1   24    1   60 f   11.024   0.6784   1.2598   0.1495   1.2204   0.2106   1.2999   0.2123   10.845   0.9710   11.203   0.9476 -0.3575897 1.356718 
1 1 1   24    1   61 o   9.1430   0.7929   0.8876   0.1444   0.8822   0.2135   0.8921   0.1960   9.0919   1.1742   9.1941   1.0657 -0.1022406 1.585723 
1 1 1   24    1   62 o   13.775   0.5181   1.9835   0.1372   1.8500   0.2229   2.0650   0.1741   13.334   0.8359   14.216   0.6123 -0.8825293 1.036193 
1 1 1   24    1   63 o   12.158   0.5311   1.5109   0.1207   1.6026   0.2147   1.4685   0.1460   12.347   0.8695   11.968   0.6100 0.3789911 1.062154 
1 1 1   24    1   64 o   4.5571   1.0204   0.2568   0.1075   0.1778   0.1749   0.3046   0.1362   4.0605   1.5483   5.0538   1.3296 -0.9933157 2.040819 
1 1 1   24    1   65 o   3.9196   0.9375   0.1850   0.0903   0.1255   0.1357   0.2323   0.1211   3.4869   1.3552   4.3523   1.2957 -0.8653884 1.874941 
1 1 1   24    1   66 f   3.4839   0.9111   0.1340   0.0849   0.1750   0.1245   0.0984   0.1160   3.7940   1.3273   3.1738   1.2486 0.6201866 1.822291 
1 1 1   24    1   67 o   2.6188   0.8029   0.0195   0.0775   0.0261   0.1142   0.0138   0.1055   2.6928   1.1622   2.5449   1.1080 0.1479108 1.605733 
1 1 1   24    1   68 o   5.3505   0.7327   0.3349   0.0760   0.4182   0.1063   0.2479   0.1086   6.1885   0.8586   4.5125   1.1876 1.675960 1.465421 
1 1 1   24    1   69 o   4.0265   0.7871   0.1939   0.0651   0.1900   0.1008   0.1967   0.0852   3.9593   1.1833   4.0936   1.0381 -0.1342173 1.574136 
1 1 1   24    1   70 o   2.4524   0.7455   0.0128   0.0654   0.0471   0.1019  -0.0113   0.0854   2.7217   1.1323   2.1830   0.9701 0.5386705 1.491076 
1 1 1   24    1   71 o   3.7591   0.7815   0.1679   0.0626   0.1672   0.0894   0.1685   0.0877   3.7501   1.1131   3.7681   1.0972 -0.1801419E-01 1.562941 
1 1 1   24    1   72 o   5.3957   0.5564   0.3202   0.0575   0.3759   0.0802   0.2616   0.0824   5.9648   0.6727   4.8267   0.8865 1.138147 1.112849 
1 1 1   24    1   73 o   2.9553   0.6943   0.0959   0.0488   0.0718   0.0697   0.1190   0.0683   2.6866   0.9875   3.2240   0.9763 -0.5374613 1.388664 
1 1 1   24    2    0 o   81.978   1.8108   67.422   4.1896   67.422   4.1896   67.422   4.1896   81.978   2.5608   81.978   2.5608 0.000000 0.000000 
1 1 1   24    2    1 o  246.970   1.6438  610.524   8.1158  625.976   11.419  594.755   11.536  250.132   2.2827  243.809   2.3659 6.322159 3.287542 
1 1 1   24    2    2 o  247.282   1.5144  611.763   7.4893  612.134   10.539  611.385   10.644  247.358   2.1304  247.206   2.1529 0.1524353 3.028792 
1 1 1   24    2    3 o  320.884   1.9054  1027.25   12.108  1052.41   18.565  1008.63   15.973  324.277   2.8626  317.490   2.5155 6.786377 3.810745 
1 1 1   24    2    4 o  262.838   1.6966  691.159   8.9179  685.662   12.517  696.826   12.709  261.777   2.3907  263.898   2.4079 -2.121429 3.393205 
1 1 1   24    2    5 o  246.735   1.5790  608.959   7.7908  602.338   10.900  615.874   11.140  245.365   2.2211  248.105   2.2450 -2.740326 3.158058 
1 1 1   24    2    6 o  299.821   1.9839  897.554   11.875  867.241   16.211  932.651   17.443  294.376   2.7534  305.266   2.8570 -10.89059 3.967863 
1 1 1   24    2    7 o  139.235   1.4177  194.008   3.8700  194.266   5.0030  193.624   6.1065  139.356   1.7950  139.114   2.1948 0.2418823 2.835365 
1 1 1   24    2    8 o  169.673   1.2488  287.956   4.2373  292.970   6.0233  283.043   5.9622  171.136   1.7598  168.211   1.7722 2.924881 2.497545 
1 1 1   24    2    9 o   94.445   1.4733   89.294   2.7787   88.237   4.0303   90.251   3.8362   93.911   2.1458   94.979   2.0195 -1.068253 2.946657 
1 1 1   24    2   10 o  226.702   1.3937  514.127   6.3187  519.639   8.9795  508.720   8.8932  227.905   1.9700  225.498   1.9719 2.407211 2.787356 
1 1 1   24    2   11 f  116.269   1.1794  135.217   2.7423  133.872   3.8542  136.597   3.9027  115.684   1.6659  116.855   1.6699 -1.171371 2.358723 
1 1 1   24    2   12 o   74.706   1.3625   55.875   2.0336   56.792   2.8268   54.890   2.9279   75.343   1.8759   74.069   1.9764 1.274284 2.724948 
1 1 1   24    2   13 o  255.765   1.5176  654.935   7.7582  668.082   10.854  641.199   11.094  258.394   2.1002  253.135   2.1913 5.258850 3.035219 
1 1 1   24    2   14 o   61.206   1.4878   37.551   1.8181   39.347   2.5420   35.669   2.6014   62.708   2.0268   59.703   2.1786 3.005615 2.975630 
1 1 1   24    2   15 f   71.123   1.3618   50.467   1.9327   52.682   2.8522   48.586   2.6281   72.560   1.9654   69.685   1.8857 2.875694 2.723693 
1 1 1   24    2   16 o  202.292   1.2519  409.389   5.0649  414.211   7.2043  404.677   7.1221  203.470   1.7704  201.114   1.7707 2.355316 2.503875 
1 1 1   24    2   17 o   56.979   1.4159   32.493   1.6127   31.198   2.2740   33.804   2.2875   55.835   2.0364   58.122   1.9678 -2.286369 2.831801 
1 1 1   24    2   18 o   86.696   1.2922   75.290   2.2380   78.921   3.1497   71.587   3.1805   88.811   1.7732   84.581   1.8802 4.230034 2.584448 
1 1 1   24    2   19 o  122.999   1.0288  151.413   2.5298  155.393   3.5625  147.365   3.5931  124.631   1.4292  121.367   1.4803 3.264038 2.057642 
1 1 1   24    2   20 o   55.328   1.2601   30.631   1.3923   28.419   1.9497   32.933   1.9890   53.289   1.8294   57.368   1.7336 -4.078644 2.520290 
1 1 1   24    2   21 o  246.166   1.3279  606.492   6.5375  604.684   9.1947  608.341   9.2970  245.796   1.8704  246.536   1.8855 -0.7403412 2.655862 
1 1 1   24    2   22 o   46.324   1.4448   21.554   1.3322   22.332   1.8178   20.651   1.9580   47.233   1.9243   45.415   2.1557 1.817616 2.889602 
1 1 1   24    2   23 o   59.583   1.0776   35.538   1.2834   35.081   1.8391   35.972   1.7917   59.209   1.5531   59.958   1.4942 -0.7488785 2.155140 
1 1 1   24    2   24 o   54.905   1.1068   30.174   1.2151   29.813   1.7292   30.527   1.7078   54.580   1.5841   55.231   1.5461 -0.6508865 2.213537 
1 1 1   24    2   25 o  192.937   1.1330  372.531   4.3714  370.765   6.1318  374.356   6.2336  192.473   1.5929  193.401   1.6116 -0.9278107 2.265944 
1 1 1   24    2   26 o   98.322   0.8733   96.809   1.7123   95.588   2.5120   97.868   2.3401   97.741   1.2850   98.904   1.1830 -1.162987 1.746683 
1 1 1   24    2   27 o   36.854   1.3291   13.573   0.9775   13.994   1.4396   13.213   1.3314   37.382   1.9255   36.326   1.8326 1.056664 2.658216 
1 1 1   24    2   28 o   31.005   1.4821   9.6296   0.9181   9.6597   1.3297   9.6022   1.2692   31.050   2.1412   30.960   2.0498 0.9004021E-01 2.964206 
1 1 1   24    2   29 o  108.125   0.8736  117.045   1.8881  115.123   2.7043  118.873   2.6372  107.257   1.2607  108.993   1.2098 -1.735619 1.747258 
1 1 1   24    2   30 f  194.993   1.0932  380.556   4.2548  379.082   5.8286  382.237   6.2253  194.596   1.4976  195.390   1.5930 -0.7944183 2.186471 
1 1 1   24    2   31 o   74.998   0.9371   56.667   1.3932   53.061   2.0737   59.633   1.8808   72.804   1.4242   77.192   1.2183 -4.388344 1.874165 
1 1 1   24    2   32 o   48.230   0.9448   23.262   0.9072   23.518   1.3526   23.053   1.2232   48.468   1.3953   47.991   1.2744 0.4768753 1.889694 
1 1 1   24    2   33 o  140.315   0.8697  197.032   2.4344  196.546   3.3234  197.595   3.5762  140.133   1.1858  140.497   1.2727 -0.3642273 1.739495 
1 1 1   24    2   34 o   27.826   1.4646   7.7732   0.8136   7.6265   1.1809   7.9057   1.1225   27.573   2.1414   28.079   1.9988 -0.5059662 2.929273 
1 1 1   24    2   35 o   65.341   0.7785   42.733   1.0172   42.814   1.4508   42.654   1.4267   65.402   1.1091   65.281   1.0927 0.1211472 1.557004 
1 1 1   24    2   36 o   26.263   1.4604   6.9134   0.7663   6.4993   1.0648   7.3585   1.1038   25.447   2.0922   27.079   2.0381 -1.632347 2.920816 
1 1 1   24    2   37 o   64.603   0.7774   41.719   1.0026   42.794   1.4698   40.784   1.3711   65.378   1.1241   63.827   1.0741 1.550385 1.554715 
1 1 1   24    2   38 o   63.932   0.7414   40.881   0.9471   40.020   1.3072   41.833   1.3741   63.225   1.0338   64.639   1.0629 -1.414284 1.482750 
1 1 1   24    2   39 o   34.295   1.1596   11.807   0.7931   11.684   1.1635   11.914   1.0839   34.124   1.7048   34.467   1.5724 -0.3429260 2.319250 
1 1 1   24    2   40 o   83.007   0.7392   69.002   1.2268   68.885   1.7562   69.114   1.7144   82.937   1.0588   83.077   1.0318 -0.1408310 1.478369 
1 1 1   24    2   41 o   54.753   0.7914   30.083   0.8633   30.615   1.1769   29.464   1.2704   55.283   1.0644   54.223   1.1714 1.059589 1.582776 
1 1 1   24    2   42 f   53.286   0.6915   28.476   0.7360   29.382   1.0258   27.515   1.0566   54.164   0.9469   52.409   1.0080 1.754494 1.383037 
1 1 1   24    2   43 o   87.504   0.6195   76.681   1.0842   77.016   1.5373   76.349   1.5293   87.694   0.8765   87.314   0.8758 0.3800201 1.239039 
1 1 1   24    2   44 o   18.639   1.2994   3.5032   0.4840   3.5464   0.6730   3.4570   0.6965   18.762   1.7935   18.517   1.8807 0.2446117 2.598740 
1 1 1   24    2   45 o   51.709   0.5727   26.787   0.5915   26.790   0.8166   26.783   0.8580   51.715   0.7896   51.703   0.8298 0.1118851E-01 1.145399 
1 1 1   24    2   46 o   21.061   1.0191   4.4854   0.4268   4.9740   0.5988   3.9808   0.6085   22.241   1.3462   19.881   1.5305 2.360048 2.038260 
1 1 1   24    2   47 o   15.459   1.2281   2.4129   0.3784   2.3789   0.5132   2.4534   0.5603   15.346   1.6722   15.572   1.7990 -0.2258902 2.456140 
1 1 1   24    2   48 f   30.132   0.5868   9.0910   0.3525   8.9005   0.4781   9.3180   0.5219   29.789   0.8025   30.474   0.8562 -0.6844788 1.173553 
1 1 1   24    2   49 o   22.036   0.6682   4.8307   0.2930   4.3962   0.3910   5.3872   0.4424   20.918   0.9345   23.154   0.9554 -2.235508 1.336461 
1 1 1   24    2   50 o   23.895   0.4869   5.5958   0.2256   5.2266   0.2820   6.2517   0.3758   22.833   0.6175   24.957   0.7530 -2.123913 0.9737651 
1 1 1   24    2   51 o   15.173   1.1747   2.4053   0.3479   1.9859   0.5195   2.7466   0.4686   13.904   1.8680   16.443   1.4249 -2.539109 2.349419 
1 1 1   24    2   52 o   8.2153   1.9050   0.6874   0.3583   0.5812   0.4696   0.8352   0.5541   7.6012   2.5836   8.8294   2.8002 -1.228196 3.809964 
1 1 1   24    2   53 o   13.640   1.0703   1.9060   0.2909   1.9354   0.4318   1.8816   0.3936   13.722   1.5733   13.557   1.4516 0.1647339 2.140676 
1 1 1   24    2   54 o   20.374   0.7425   4.1390   0.2958   4.5603   0.4799   3.8808   0.3757   21.170   1.1334   19.577   0.9596 1.592966 1.485055 
1 1 1   24    2   55 o   9.8307   1.3019   1.0472   0.2481   0.9093   0.3641   1.1665   0.3388   9.0743   2.0540   10.587   1.6003 -1.512736 2.603842 
1 1 1   24    2   56 o   22.843   0.5818   5.2694   0.2643   5.4299   0.3981   5.1429   0.3534   23.140   0.8603   22.546   0.7836 0.5932465 1.163657 
1 1 1   24    2   57 o   7.0740   1.4597   0.5684   0.2230   0.4479   0.3270   0.6731   0.3049   6.4276   2.1559   7.7204   1.9685 -1.292772 2.919398 
1 1 1   24    2   58 o   10.920   0.9020   1.2527   0.1960   1.2339   0.2907   1.2683   0.2653   10.817   1.3440   11.023   1.2032 -0.2065496 1.803905 
1 1 1   24    2   59 o   4.7471   1.2714   0.1901   0.1746   0.0430   0.2555   0.3190   0.2392   4.0903   1.7511   5.4038   1.8437 -1.313560 2.542775 
1 1 1   24    2   60 o   6.8930   1.1546   0.5467   0.1575   0.6588   0.2297   0.4472   0.2164   7.6013   1.5646   6.1846   1.6984 1.416753 2.309214 
1 1 1   24    2   61 o   12.167   0.5380   1.5267   0.1309   1.5069   0.1854   1.5463   0.1849   12.085   0.7671   12.248   0.7546 -0.1629896 1.076081 
1 1 1   24    2   62 o   10.435   0.5324   1.1283   0.1111   1.1593   0.1565   1.0968   0.1577   10.586   0.7392   10.283   0.7665 0.3025103 1.064868 
1 1 1   24    2   63 f   13.208   0.3861   1.7879   0.1013   1.7520   0.1517   1.8167   0.1360   13.069   0.5802   13.346   0.5095 -0.2772636 0.7721714 
1 1 1   24    2   64 o   4.3768   0.9415   0.2322   0.0901   0.2097   0.1283   0.2540   0.1265   4.1763   1.3496   4.5774   1.3131 -0.4011383 1.883008 
1 1 1   24    2   65 o   3.6434   0.9095   0.1370   0.0865   0.2496   0.1339   0.0564   0.1133   4.4166   1.3723   2.8702   1.1941 1.546325 1.819060 
1 1 1   24    2   66 o   2.2311   0.7397  -0.0896   0.0849  -0.1441   0.1229  -0.0400   0.1173   2.0719   0.9985   2.3903   1.0915 -0.3184049 1.479349 
1 1 1   24    2   67 o   3.3180   0.8288   0.1252   0.0699   0.0873   0.1087   0.1519   0.0913   3.0538   1.2062   3.5822   1.1368 -0.5284414 1.657504 
1 1 1   24    2   68 o   6.3124   0.4364   0.4174   0.0551   0.4168   0.0788   0.4180   0.0771   6.3046   0.6247   6.3203   0.6096 -0.1575994E-01 0.8728814 
1 1 1   24    2   69 o   5.9465   0.4727   0.3538   0.0547   0.4674   0.0911   0.2900   0.0683   6.6445   0.6858   5.2485   0.6508 1.396057 0.9454001 
1 1 1   24    2   70 o   3.9182   0.7158   0.1792   0.0566   0.1937   0.0806   0.1650   0.0796   4.0834   0.9945   3.7530   1.0298 0.3303797 1.431548 
1 1 1   24    2   71 o   1.9373   0.6221  -0.0324   0.0525  -0.0059   0.0770  -0.0554   0.0718   2.1148   0.9330   1.7597   0.8232 0.3551114 1.244256 
1 1 1   24    2   72 o   2.7033   0.7127   0.0705   0.0522   0.0522   0.0749   0.0878   0.0729   2.5348   1.0013   2.8717   1.0144 -0.3369448 1.425399 
1 1 1   24    2   73 o   2.0289   0.6304  -0.0082   0.0504   0.0168   0.0679  -0.0389   0.0753   2.1616   0.9132   1.8961   0.8694 0.2654655 1.260840 
1 1 1   24    3    0 o   34.717   2.9034   12.563   2.7839   12.563   2.7839   12.563   2.7839   34.717   4.1060   34.717   4.1060 0.000000 0.000000 
1 1 1   24    3    1 o   70.127   1.6509   49.188   2.3135   46.431   3.2379   52.063   3.3068   68.119   2.3767   72.134   2.2921 -4.015167 3.301860 
1 1 1   24    3    2 o  207.632   1.3524  431.271   5.6160  430.172   7.9049  432.391   7.9800  207.365   1.9060  207.898   1.9192 -0.5334167 2.704874 
1 1 1   24    3    3 o   75.287   1.6631   56.686   2.4980   57.137   3.6695   56.297   3.4102   75.564   2.4281   75.010   2.2732 0.5545883 3.326103 
1 1 1   24    3    4 o  277.876   1.6009  772.378   8.8942  764.139   12.405  781.093   12.759  276.353   2.2445  279.399   2.2833 -3.046112 3.201714 
1 1 1   24    3    5 o  114.807   1.7168  132.146   3.8867  130.365   6.0003  133.433   5.1017  114.132   2.6286  115.481   2.2089 -1.348434 3.433501 
1 1 1   24    3    6 o  183.035   1.3001  334.661   4.7483  328.348   6.4713  342.023   6.9886  181.170   1.7860  184.900   1.8898 -3.730209 2.600241 
1 1 1   24    3    7 o   68.671   1.5897   47.200   2.1826   48.343   3.0773   46.042   3.0963   69.509   2.2136   67.833   2.2823 1.676056 3.179443 
1 1 1   24    3    8 o  156.719   1.2088  245.609   3.7881  250.514   5.4223  240.932   5.2944  158.247   1.7132  155.191   1.7058 3.055405 2.417610 
1 1 1   24    3    9 o   89.525   1.2726   80.377   2.2708   77.384   3.3135   83.028   3.1182   87.947   1.8838   91.102   1.7114 -3.154228 2.545103 
1 1 1   24    3   10 o  300.851   1.6726  905.766   10.064  900.962   14.137  910.703   14.329  300.043   2.3558  301.659   2.3751 -1.615631 3.345257 
1 1 1   24    3   11 o  198.647   1.3138  395.051   5.2111  399.329   7.1872  390.309   7.5666  199.785   1.7987  197.509   1.9155 2.275406 2.627671 
1 1 1   24    3   12 o   36.354   2.2168   13.233   1.6116   13.032   2.2583   13.441   2.3006   36.073   3.1301   36.635   3.1399 -0.5620193 4.433616 
1 1 1   24    3   13 o  212.036   1.3349  449.204   5.6418  442.329   7.6425  457.438   8.3636  210.260   1.8174  213.812   1.9558 -3.551849 2.669852 
1 1 1   24    3   14 o   74.082   1.3025   54.734   1.9236   57.027   2.8595   52.840   2.5998   75.493   1.8939   72.671   1.7887 2.821800 2.605063 
1 1 1   24    3   15 o  151.040   1.0938  228.220   3.3040  227.617   4.6400  228.841   4.7058  150.838   1.5381  151.243   1.5557 -0.4046021 2.187673 
1 1 1   24    3   16 o   56.345   1.3933   31.785   1.5694   32.687   2.2103   30.869   2.2288   57.152   1.9337   55.538   2.0065 1.613644 2.786639 
1 1 1   24    3   17 o  106.057   1.0362  112.521   2.1978  111.209   3.0935  113.859   3.1230  105.432   1.4671  106.681   1.4637 -1.248871 2.072374 
1 1 1   24    3   18 o   35.697   1.9262   12.828   1.3682   13.703   1.8871   11.859   1.9865   36.990   2.5509   34.405   2.8870 2.584610 3.852468 
1 1 1   24    3   19 f  179.089   1.1296  320.904   4.0457  325.311   5.7494  316.582   5.6939  180.307   1.5943  177.871   1.6006 2.436157 2.259138 
1 1 1   24    3   20 o  139.939   1.3219  196.438   3.6681  192.626   5.5337  199.426   4.8991  138.716   1.9946  141.161   1.7353 -2.445251 2.643811 
1 1 1   24    3   21 o  303.774   1.6394  924.184   9.9599  928.155   14.114  920.244   14.058  304.424   2.3181  303.124   2.3188 1.300171 3.278749 
1 1 1   24    3   22 o  117.005   0.9450  136.987   2.2110  137.871   3.1088  136.082   3.1453  117.388   1.3242  116.622   1.3485 0.7650375 1.889923 
1 1 1   24    3   23 o  161.593   1.0380  261.302   3.3541  261.316   4.7024  261.288   4.7856  161.599   1.4549  161.588   1.4808 0.1083374E-01 2.075963 
1 1 1   24    3   24 o  103.160   0.9517  106.530   1.9627  103.560   2.7867  109.453   2.7648  101.732   1.3696  104.589   1.3217 -2.856827 1.903379 
1 1 1   24    3   25 o  141.627   0.9591  200.730   2.7165  201.908   3.8253  199.533   3.8585  142.047   1.3465  141.207   1.3662 0.8394318 1.918243 
1 1 1   24    3   26 o  120.864   0.8856  146.159   2.1406  147.608   3.0476  144.748   3.0073  121.455   1.2546  120.273   1.2502 1.181854 1.771170 
1 1 1   24    3   27 o  143.332   0.9409  205.598   2.6877  205.613   3.9700  205.584   3.6519  143.333   1.3849  143.332   1.2739 0.1037598E-02 1.881702 
1 1 1   24    3   28 o  104.234   0.8053  108.600   1.6775  105.906   2.3197  111.554   2.4288  102.881   1.1274  105.587   1.1501 -2.706673 1.610514 
1 1 1   24    3   29 o   37.069   1.2390   13.756   0.9178   13.617   1.2705   13.908   1.3274   36.874   1.7228   37.264   1.7811 -0.3899879 2.477971 
1 1 1   24    3   30 o   62.226   0.8791   38.777   1.0899   39.029   1.4804   38.480   1.6104   62.449   1.1852   62.004   1.2987 0.4457321 1.758212 
1 1 1   24    3   31 o  110.073   0.7806  121.244   1.7181  124.226   2.4387  118.305   2.4210  111.417   1.0944  108.728   1.1133 2.689087 1.561157 
1 1 1   24    3   32 o   57.528   0.9280   33.059   1.0662   34.430   1.5597   31.856   1.4608   58.644   1.3298   56.411   1.2948 2.233208 1.856033 
1 1 1   24    3   33 o   89.086   0.7488   79.398   1.3337   80.511   1.9127   78.345   1.8608   89.692   1.0662   88.479   1.0516 1.213829 1.497541 
1 1 1   24    3   34 o   62.539   0.8074   39.164   1.0095   40.372   1.4250   37.947   1.4302   63.508   1.1219   61.569   1.1615 1.939190 1.614829 
1 1 1   24    3   35 o  174.981   1.0451  306.923   3.6415  308.603   4.9324  304.911   5.3988  175.523   1.4051  174.439   1.5475 1.084229 2.090193 
1 1 1   24    3   36 o   36.068   1.0857   13.085   0.7803   14.095   1.0899   12.023   1.1177   37.505   1.4530   34.631   1.6137 2.873871 2.171457 
1 1 1   24    3   37 o   23.386   1.5258   5.5049   0.7102   4.8409   0.9957   6.1927   1.0134   21.942   2.2689   24.830   2.0406 -2.888199 3.051532 
1 1 1   24    3   38 o   16.794   2.1009   2.9032   0.6875   2.7987   1.0090   2.9938   0.9393   16.361   3.1976   17.228   2.7260 -0.8676243 4.201890 
1 1 1   24    3   39 o   12.466   2.4980   1.6185   0.6573   1.3219   0.9344   1.9089   0.9248   11.476   3.6361   13.457   3.4262 -1.980589 4.996040 
1 1 1   24    3   40 o   75.875   0.6935   57.653   1.0521   57.683   1.5058   57.625   1.4706   75.893   0.9920   75.857   0.9693 0.3565216E-01 1.386999 
1 1 1   24    3   41 o   69.194   0.7130   48.006   0.9828   48.488   1.3357   47.437   1.4512   69.579   0.9599   68.810   1.0545 0.7688141 1.425938 
1 1 1   24    3   42 o   8.9590   2.3623   0.6112   0.5717   0.8194   0.8301   0.4234   0.7884   9.6163   3.4211   8.3018   3.2587 1.314502 4.724683 
1 1 1   24    3   43 o   19.807   1.3666   3.9464   0.5407   3.7298   0.7433   4.1897   0.7879   19.231   1.9325   20.383   1.9327 -1.151070 2.733134 
1 1 1   24    3   44 o   9.6849   2.2924   0.8292   0.5224   1.3036   0.8387   0.5287   0.6676   11.202   3.4257   8.1676   3.0472 3.034655 4.584836 
1 1 1   24    3   45 o   21.990   1.0283   4.8705   0.4517   4.9662   0.6278   4.7679   0.6504   22.218   1.4129   21.762   1.4944 0.4557076 2.056525 
1 1 1   24    3   46 o   46.930   0.5566   22.066   0.5221   21.912   0.7252   22.233   0.7523   46.761   0.7755   47.099   0.7986 -0.3385506 1.113188 
1 1 1   24    3   47 o   30.113   0.7099   9.0750   0.4174   8.9558   0.5337   9.2628   0.6699   29.873   0.8933   30.353   1.1035 -0.4793625 1.419720 
1 1 1   24    3   48 o   21.257   0.7595   4.5169   0.3218   4.1832   0.4343   4.9231   0.4792   20.393   1.0649   22.121   1.0831 -1.727892 1.518953 
1 1 1   24    3   49 o   53.280   0.4437   28.451   0.4720   28.561   0.6887   28.354   0.6481   53.373   0.6452   53.187   0.6093 0.1863747 0.8874255 
1 1 1   24    3   50 o   4.9129   1.4318  -0.0107   0.2404  -0.2404   0.3213   0.2815   0.3623   3.8704   1.7836   5.9555   2.2403 -2.085091 2.863602 
1 1 1   24    3   51 o   14.406   0.6153   2.0546   0.1716   1.9597   0.2147   2.2225   0.2854   13.963   0.7687   14.848   0.9611 -0.8854818 1.230685 
1 1 1   24    3   52 o   5.9790   1.8041   0.0608   0.3754   0.0708   0.4854   0.0460   0.5921   5.7533   2.4365   6.2047   2.6614 -0.4513836 3.608287 
1 1 1   24    3   53 o   6.2105   1.6353   0.2892   0.2946  -0.0456   0.4399   0.5614   0.3967   5.1368   2.2492   7.2843   2.3745 -2.147522 3.270638 
1 1 1   24    3   54 o   7.5021   1.6376   0.5977   0.2710   0.7642   0.4123   0.4711   0.3595   8.2733   2.3698   6.7308   2.2606 1.542513 3.275105 
1 1 1   24    3   55 o   5.7463   1.5094   0.2663   0.2503  -0.0251   0.3844   0.4808   0.3298   4.8104   2.1044   6.6821   2.1644 -1.871741 3.018780 
1 1 1   24    3   56 o   11.872   0.9001   1.4597   0.2135   1.5097   0.2991   1.4079   0.3048   12.091   1.2371   11.654   1.3078 0.4364080 1.800184 
1 1 1   24    3   57 o   4.8358   1.3351   0.1850   0.1872   0.2209   0.2678   0.1507   0.2617   5.0202   1.9153   4.6514   1.8607 0.3687901 2.670293 
1 1 1   24    3   58 o   5.1362   1.1796   0.1990   0.1719   0.5423   0.2455  -0.1312   0.2408   6.8785   1.7736   3.3939   1.5557 3.484667 2.359220 
1 1 1   24    3   59 o   3.2105   1.0449  -0.1219   0.1546  -0.1635   0.2200  -0.0813   0.2172   3.0943   1.4449   3.3267   1.5097 -0.2324193 2.089711 
1 1 1   24    3   60 o   11.125   0.6200   1.2862   0.1379   1.2485   0.1953   1.3236   0.1947   10.956   0.8915   11.295   0.8619 -0.3390493 1.240019 
1 1 1   24    3   61 o   8.8162   0.6974   0.8236   0.1226   0.8957   0.1736   0.7519   0.1731   9.2233   0.9412   8.4091   1.0294 0.8142586 1.394769 
1 1 1   24    3   62 o   8.1478   0.6776   0.7112   0.1095   0.7751   0.1512   0.6405   0.1590   8.5738   0.8815   7.7219   1.0292 0.8519125 1.355160 
1 1 1   24    3   63 o   10.134   0.4542   1.0649   0.0920   1.0478   0.1297   1.0822   0.1307   10.051   0.6450   10.218   0.6396 -0.1666775 0.9083331 
1 1 1   24    3   64 o   10.573   0.3851   1.1481   0.0811   1.2585   0.1210   1.0580   0.1094   11.028   0.5487   10.117   0.5404 0.9113207 0.7701763 
1 1 1   24    3   65 o   8.2112   0.4929   0.7133   0.0794   0.7245   0.1253   0.7057   0.1026   8.2191   0.7621   8.2032   0.6252 0.1592541E-01 0.9857249 
1 1 1   24    3   66 o   2.5219   0.8035  -0.0210   0.0862  -0.0379   0.1234  -0.0048   0.1205   2.4600   1.1222   2.5839   1.1503 -0.1239028 1.607021 
1 1 1   24    3   67 o   2.4262   0.7434   0.0123   0.0666   0.0219   0.0935   0.0024   0.0950   2.4781   1.0600   2.3743   1.0424 0.1037595 1.486701 
1 1 1   24    3   68 o   4.9746   0.6536   0.2659   0.0627   0.3628   0.0999   0.2029   0.0806   5.7595   0.8672   4.1897   0.9782 1.569823 1.307208 
1 1 1   24    3   69 o   3.1192   0.7462   0.1093   0.0571   0.0718   0.0874   0.1372   0.0753   2.8002   1.0878   3.4383   1.0217 -0.6380751 1.492326 
1 1 1   24    3   70 o   4.0072   0.7201   0.1905   0.0581   0.2117   0.0770   0.1627   0.0884   4.3121   0.9198   3.7023   1.1082 0.6097989 1.440182 
1 1 1   24    3   71 o   2.8233   0.6952   0.0728   0.0522   0.1385   0.0766   0.0159   0.0714   3.4504   1.0314   2.1961   0.9324 1.254293 1.390357 
1 1 1   24    3   72 o   2.0516   0.6327  -0.0011   0.0490   0.0105   0.0714  -0.0115   0.0673   2.1565   0.9247   1.9468   0.8637 0.2097161 1.265300 
1 1 1   24    4    0 o  304.338   1.7600  926.784   15.148  926.784   15.148  926.784   15.148  304.338   2.4890  304.338   2.4890 0.000000 0.000000 
1 1 1   24    4    1 o  272.052   1.7009  740.652   9.2541  736.725   13.009  744.676   13.167  271.323   2.3973  272.781   2.4136 -1.458801 3.401775 
1 1 1   24    4    2 o  325.150   1.7995  1057.97   11.647  1060.03   17.340  1056.27   15.721  325.425   2.6642  324.875   2.4196 0.5493774 3.598949 
1 1 1   24    4    3 f  117.154   1.7422  136.750   3.9508  139.788   6.4930  134.964   4.9785  118.171   2.7473  116.138   2.1433 2.033241 3.484466 
1 1 1   24    4    4 o  262.718   1.5227  690.504   7.9986  684.327   11.167  697.011   11.462  261.513   2.1351  263.923   2.1715 -2.409637 3.045325 
1 1 1   24    4    5 o  159.231   1.5709  253.674   4.9901  254.412   7.3276  253.036   6.8143  159.443   2.2979  159.019   2.1426 0.4240723 3.141814 
1 1 1   24    4    6 o   62.151   1.6496   38.752   2.0302   39.349   2.6997   37.974   3.0801   62.708   2.1526   61.595   2.5003 1.112888 3.299277 
1 1 1   24    4    7 o  143.057   1.1588  204.724   3.3154  203.831   4.6586  205.640   4.7193  142.741   1.6318  143.372   1.6458 -0.6316986 2.317670 
1 1 1   24    4    8 o  213.873   1.3250  457.407   5.6645  450.179   7.8623  465.209   8.1682  212.118   1.8533  215.627   1.8940 -3.509277 2.649913 
1 1 1   24    4    9 o  292.359   1.7234  853.864   10.007  869.481   15.130  841.717   13.343  294.716   2.5669  290.002   2.3005 4.713806 3.446895 
1 1 1   24    4   10 o  161.620   1.2241  261.188   3.9540  257.678   5.4726  265.022   5.7191  160.485   1.7050  162.754   1.7570 -2.268707 2.448291 
1 1 1   24    4   11 o  124.840   1.0322  155.890   2.5767  155.009   3.6064  156.809   3.6830  124.481   1.4486  125.200   1.4708 -0.7197723 2.064389 
1 1 1   24    4   12 o   60.089   1.4331   36.063   1.7201   34.799   2.3610   37.492   2.5110   58.970   2.0019   61.208   2.0512 -2.237904 2.866165 
1 1 1   24    4   13 f  164.760   1.1323  271.507   3.7115  270.796   4.9959  272.382   5.5447  164.523   1.5183  164.997   1.6803 -0.4730530 2.264617 
1 1 1   24    4   14 o   96.230   1.0265   92.636   1.9754   90.831   2.7828   94.469   2.8047   95.285   1.4602   97.175   1.4431 -1.889778 2.053008 
1 1 1   24    4   15 o   83.623   1.3991   70.195   2.3123   68.591   3.5317   71.399   3.0592   82.779   2.1332   84.468   1.8109 -1.689537 2.798198 
1 1 1   24    4   16 o  138.686   1.0375  192.421   2.8775  194.114   4.0926  190.765   4.0467  139.289   1.4691  138.083   1.4653 1.206421 2.074945 
1 1 1   24    4   17 o  226.835   1.3823  514.555   6.2322  510.773   8.3466  519.320   9.3689  225.906   1.8474  227.764   2.0567 -1.858658 2.764576 
1 1 1   24    4   18 o  118.523   1.1146  140.493   2.6407  138.343   3.6646  142.815   3.8086  117.581   1.5583  119.464   1.5940 -1.883362 2.229184 
1 1 1   24    4   19 o  208.103   1.2305  433.439   5.1212  435.799   7.2512  431.091   7.2338  208.668   1.7375  207.538   1.7428 1.130539 2.460915 
1 1 1   24    4   20 o  169.281   1.1885  287.625   3.9765  292.409   5.2609  281.250   6.0736  170.939   1.5388  167.623   1.8117 3.316193 2.377000 
1 1 1   24    4   21 o  165.430   1.0829  273.105   3.5700  265.346   4.8200  282.535   5.3137  162.839   1.4800  168.022   1.5812 -5.183182 2.165799 
1 1 1   24    4   22 o  176.660   1.0892  312.300   3.8475  310.628   5.3830  314.046   5.5014  176.178   1.5277  177.143   1.5528 -0.9643860 2.178324 
1 1 1   24    4   23 o   35.955   1.6059   12.996   1.1480   13.422   1.5572   12.489   1.6993   36.606   2.1269   35.304   2.4067 1.302635 3.211819 
1 1 1   24    4   24 o   20.531   2.5467   4.2905   1.0210   3.8419   1.4050   4.7925   1.4864   19.219   3.7902   21.842   3.4025 -2.623388 5.093418 
1 1 1   24    4   25 o   37.871   1.3724   14.295   1.0351   13.654   1.3898   15.094   1.5513   36.923   1.8820   38.819   1.9981 -1.895374 2.744883 
1 1 1   24    4   26 o   52.631   1.0387   27.747   1.0873   27.927   1.4651   27.527   1.6223   52.824   1.3868   52.438   1.5468 0.3851547 2.077492 
1 1 1   24    4   27 o   67.602   0.9185   45.774   1.2409   47.081   1.7371   44.412   1.7732   68.590   1.2663   66.615   1.3309 1.974899 1.837065 
1 1 1   24    4   28 o   39.264   1.2328   15.472   0.9647   15.858   1.3195   15.029   1.4139   39.795   1.6578   38.734   1.8251 1.060432 2.465653 
1 1 1   24    4   29 o   72.667   0.9881   52.799   1.4351   50.936   1.9881   54.825   2.0737   71.331   1.3936   74.003   1.4011 -2.672516 1.976142 
1 1 1   24    4   30 o   96.900   0.8020   93.987   1.5519   94.308   2.1381   93.631   2.2562   97.077   1.1012   96.723   1.1663 0.3535461 1.604043 
1 1 1   24    4   31 o   92.572   0.8699   85.925   1.5942   86.825   2.1157   84.743   2.4249   93.141   1.1357   92.004   1.3178 1.136398 1.739706 
1 1 1   24    4   32 o   94.591   0.8621   89.618   1.6300   92.242   2.2925   86.936   2.3180   95.994   1.1941   93.188   1.2437 2.805656 1.724135 
1 1 1   24    4   33 o  115.783   0.8401  134.072   1.9415  132.213   2.6540  136.212   2.8475  114.924   1.1547  116.642   1.2206 -1.717972 1.680243 
1 1 1   24    4   34 o   12.008   2.7397   1.3641   0.7509   1.0301   0.9916   1.8132   1.1497   10.707   3.7458   13.309   3.9990 -2.602311 5.479362 
1 1 1   24    4   35 o   86.172   0.7935   74.527   1.3624   76.738   1.8644   71.993   1.9956   87.552   1.0648   84.792   1.1768 2.760010 1.586972 
1 1 1   24    4   36 o   56.032   0.7996   31.440   0.8951   31.418   1.2962   31.460   1.2376   56.012   1.1571   56.052   1.1040 -0.4080582E-01 1.599288 
1 1 1   24    4   37 o   33.520   1.0823   11.267   0.7253   11.257   1.0393   11.276   1.0128   33.505   1.5510   33.535   1.5100 -0.3007126E-01 2.164667 
1 1 1   24    4   38 o   76.881   0.6883   59.174   1.0567   59.275   1.5376   59.083   1.4547   76.941   0.9992   76.821   0.9468 0.1197128 1.376550 
1 1 1   24    4   39 o   21.427   1.4489   4.6199   0.6201   4.6304   0.9011   4.6105   0.8546   21.447   2.1008   21.407   1.9961 0.3912354E-01 2.897893 
1 1 1   24    4   40 o   35.144   0.8914   12.393   0.6261   12.082   0.8956   12.691   0.8755   34.711   1.2901   35.578   1.2304 -0.8677063 1.782787 
1 1 1   24    4   41 o   17.368   1.7960   3.0662   0.6192   2.9331   0.9223   3.1754   0.8354   17.009   2.7112   17.728   2.3563 -0.7184238 3.592000 
1 1 1   24    4   42 o   48.167   0.7897   23.275   0.7593   23.105   1.1071   23.427   1.0433   47.996   1.1533   48.338   1.0791 -0.3428307 1.579451 
1 1 1   24    4   43 o   45.976   0.7768   21.208   0.7044   21.195   1.0904   21.217   0.9227   45.952   1.1864   46.000   1.0030 -0.4793167E-01 1.553558 
1 1 1   24    4   44 o   15.284   1.5443   2.3735   0.4712   2.2664   0.6763   2.4744   0.6568   14.940   2.2632   15.627   2.1016 -0.6868162 3.088521 
1 1 1   24    4   45 o   38.175   0.6266   14.613   0.4784   14.584   0.6804   14.641   0.6727   38.137   0.8920   38.213   0.8802 -0.7607269E-01 1.253184 
1 1 1   24    4   46 o   16.061   1.3006   2.5692   0.4120   2.3469   0.5318   2.9028   0.6515   15.219   1.7471   16.902   1.9272 -1.683077 2.601257 
1 1 1   24    4   47 o   15.315   1.1502   2.4164   0.3458   2.8360   0.4784   1.9570   0.5006   16.754   1.4276   13.875   1.8039 2.878778 2.300469 
1 1 1   24    4   48 o   23.514   0.6979   5.5584   0.3268   5.5283   0.4415   5.5949   0.4860   23.450   0.9413   23.578   1.0305 -0.1284428 1.395739 
1 1 1   24    4   49 o   22.572   0.6635   5.1459   0.2984   5.5614   0.4174   4.7115   0.4268   23.515   0.8875   21.629   0.9865 1.885828 1.326991 
1 1 1   24    4   50 o   20.724   0.5907   4.3162   0.2403   4.3001   0.3109   4.3402   0.3785   20.687   0.7515   20.760   0.9116 -0.7299805E-01 1.181405 
1 1 1   24    4   51 o   23.414   0.3791   5.3897   0.1631   5.2314   0.1940   5.7716   0.3013   22.852   0.4244   23.977   0.6284 -1.125137 0.7582975 
1 1 1   24    4   52 o   18.776   0.9013   3.6426   0.3298   3.8266   0.4280   3.3736   0.5174   19.414   1.1023   18.137   1.4263 1.277126 1.802622 
1 1 1   24    4   53 o   12.948   1.0535   1.7059   0.2706   1.9329   0.4159   1.5392   0.3564   13.676   1.5206   12.220   1.4583 1.455939 2.106906 
1 1 1   24    4   54 o   6.6849   1.5317   0.4777   0.2336   0.5074   0.3388   0.4509   0.3224   6.8499   2.1914   6.5200   2.1407 0.3299227 3.063431 
1 1 1   24    4   55 o   5.5920   1.4465   0.2933   0.2109   0.3131   0.3071   0.2756   0.2902   5.7178   2.0760   5.4662   2.0150 0.2515512 2.893073 
1 1 1   24    4   56 o   15.928   0.6287   2.5903   0.2001   2.5317   0.2861   2.6465   0.2801   15.744   0.9085   16.111   0.8694 -0.3672476 1.257444 
1 1 1   24    4   57 o   7.4750   1.1597   0.6277   0.1761   0.3704   0.2470   0.8933   0.2510   5.7711   1.8736   9.1790   1.3673 -3.407945 2.319431 
1 1 1   24    4   58 o   15.968   0.5144   2.6001   0.1642   2.6675   0.2371   2.5381   0.2276   16.164   0.7335   15.772   0.7215 0.3917570 1.028879 
1 1 1   24    4   59 o   4.8345   1.2083   0.2510   0.1468   0.2079   0.2077   0.2942   0.2075   4.5627   1.7000   5.1063   1.7175 -0.5435529 2.416539 
1 1 1   24    4   60 o   5.6707   1.1144   0.3790   0.1309   0.3994   0.1891   0.3602   0.1814   5.8119   1.5839   5.5294   1.5680 0.2824817 2.228757 
1 1 1   24    4   61 o   3.5562   1.0304   0.0764   0.1194   0.0115   0.1689   0.1413   0.1688   3.2106   1.3998   3.9019   1.5126 -0.6913133 2.060898 
1 1 1   24    4   62 o   5.7923   0.8988   0.3910   0.1016   0.3287   0.1420   0.4562   0.1454   5.2611   1.3447   6.3234   1.1931 -1.062232 1.797664 
1 1 1   24    4   63 o   8.4561   0.5274   0.7560   0.0885   0.8799   0.1280   0.6425   0.1226   9.1474   0.6996   7.7648   0.7894 1.382540 1.054800 
1 1 1   24    4   64 o   6.5900   0.6806   0.4751   0.0888   0.5607   0.1375   0.4139   0.1163   7.0834   0.9709   6.0966   0.9541 0.9867549 1.361202 
1 1 1   24    4   65 o   2.9940   0.8255   0.0660   0.0774   0.1513   0.1096  -0.0191   0.1095   3.5812   1.2460   2.4069   1.0831 1.174234 1.650926 
1 1 1   24    4   66 o   3.6845   0.8728   0.1573   0.0762   0.2081   0.1155   0.1183   0.1013   4.0957   1.2752   3.2733   1.1919 0.8223400 1.745501 
1 1 1   24    4   67 o   3.9956   0.7287   0.1881   0.0589   0.2067   0.0811   0.1674   0.0856   4.2301   0.9779   3.7611   1.0805 0.4689801 1.457305 
1 1 1   24    4   68 o   2.7159   0.7528   0.0338   0.0631   0.1345   0.1008  -0.0310   0.0808   3.4167   1.1946   2.0150   0.9162 1.401625 1.505514 
1 1 1   24    4   69 o   2.3586   0.6962   0.0282   0.0543   0.0285   0.0832   0.0280   0.0716   2.4210   1.0161   2.2962   0.9520 0.1247566 1.392433 
1 1 1   24    4   70 o   4.5997   0.5006   0.2192   0.0443   0.2809   0.0706   0.1791   0.0569   5.1513   0.6853   4.0482   0.7300 1.103142 1.001243 
1 1 1   24    4   71 o   2.9793   0.6579   0.0865   0.0463   0.1599   0.0724   0.0357   0.0603   3.7197   0.9655   2.2388   0.8940 1.480860 1.315798 
1 1 1   24    4   72 o   2.7472   0.7655   0.0608   0.0591   0.0460   0.0727   0.0898   0.1017   2.4599   0.9819   3.0344   1.1748 -0.5745358 1.531074 
1 1 1   24    5    0 o  191.911   1.1934  368.469   6.4769  368.469   6.4769  368.469   6.4769  191.911   1.6878  191.911   1.6878 0.000000 0.000000 
1 1 1   24    5    1 o   84.412   1.4373   71.559   2.4159   67.917   3.5303   74.766   3.3132   82.382   2.1426   86.442   1.9164 -4.060051 2.874640 
1 1 1   24    5    2 o  233.827   1.3869  547.009   6.4845  550.555   9.2830  543.630   9.0619  234.565   1.9788  233.088   1.9439 1.477371 2.773831 
1 1 1   24    5    3 f  132.218   1.0722  174.846   2.8348  172.789   3.9702  176.985   4.0490  131.425   1.5104  133.011   1.5221 -1.585831 2.144321 
1 1 1   24    5    4 o  388.552   1.9803  1511.65   15.389  1515.31   21.811  1508.03   21.716  389.019   2.8034  388.084   2.7979 0.9350281 3.960692 
1 1 1   24    5    5 o   99.816   1.5066   99.713   2.9380   99.737   3.7716   99.677   4.6854   99.839   1.8889   99.792   2.3476 0.4633331E-01 3.013120 
1 1 1   24    5    6 f  218.136   1.3310  476.117   5.8068  475.788   8.1792  476.452   8.2453  218.061   1.8754  218.212   1.8893 -0.1511688 2.662082 
1 1 1   24    5    7 o  124.696   1.1885  155.990   2.9471  151.307   4.3730  159.887   3.9891  122.973   1.7780  126.419   1.5777 -3.446274 2.377092 
1 1 1   24    5    8 o  180.874   1.3550  327.242   4.8974  330.230   7.0920  324.518   6.7711  181.661   1.9520  180.087   1.8799 1.573593 2.710062 
1 1 1   24    5    9 o  107.308   1.1229  115.032   2.4015  117.175   3.5629  113.248   3.2509  108.220   1.6462  106.395   1.5278 1.824814 2.245856 
1 1 1   24    5   10 o   99.995   1.0954   99.994   2.1903  102.359   3.1353   97.739   3.0611  101.149   1.5499   98.840   1.5485 2.309311 2.190897 
1 1 1   24    5   11 o   17.203   3.7035   2.9552   1.4264   2.0223   2.0501   3.8306   1.9859   15.224   5.3801   19.182   5.0908 -3.958197 7.406902 
1 1 1   24    5   12 o   73.320   1.2009   53.758   1.7604   55.045   2.5319   52.554   2.4492   74.169   1.7068   72.471   1.6898 1.697182 2.401811 
1 1 1   24    5   13 o  122.349   1.0617  149.795   2.5972  150.881   3.6393  148.667   3.7077  122.802   1.4818  121.896   1.5209 0.9058456 2.123363 
1 1 1   24    5   14 o   15.185   3.4216   2.1620   1.2193   1.1849   1.7023   3.1916   1.7474   12.826   4.8479   17.544   4.8299 -4.717085 6.843236 
1 1 1   24    5   15 o  121.026   1.0299  146.483   2.4918  144.292   3.4630  148.834   3.5881  120.089   1.4419  121.963   1.4710 -1.874084 2.059799 
1 1 1   24    5   16 o  105.552   1.0015  111.374   2.1123  109.256   2.9157  113.715   3.0642  104.497   1.3951  106.607   1.4372 -2.109245 2.002945 
1 1 1   24    5   17 o   79.558   1.0232   63.505   1.6224   65.871   2.2297   60.843   2.3649   81.139   1.3740   77.976   1.5164 3.162773 2.046352 
1 1 1   24    5   18 o   42.602   1.4387   18.240   1.2195   18.969   1.6635   17.392   1.7931   43.529   1.9108   41.675   2.1513 1.854008 2.877367 
1 1 1   24    5   19 o   88.804   0.9287   78.833   1.6468   77.719   2.2585   80.099   2.4065   88.135   1.2813   89.472   1.3449 -1.336937 1.857485 
1 1 1   24    5   20 o  122.730   1.0237  150.307   2.5066  156.497   3.7037  145.075   3.4049  125.053   1.4808  120.407   1.4139 4.646217 2.047436 
1 1 1   24    5   21 o   97.725   0.9031   95.534   1.7648   96.778   2.5243   94.345   2.4684   98.347   1.2833   97.103   1.2710 1.243752 1.806217 
1 1 1   24    5   22 o  136.963   0.9124  187.728   2.4985  188.444   3.4919  186.977   3.5766  137.232   1.2723  136.694   1.3082 0.5374908 1.824869 
1 1 1   24    5   23 o   67.187   0.9450   45.173   1.2698   45.717   1.8007   44.636   1.7909   67.589   1.3321   66.785   1.3408 0.8037033 1.890001 
1 1 1   24    5   24 f   88.516   0.8381   78.456   1.4827   80.527   2.0758   76.299   2.1185   89.711   1.1569   87.321   1.2130 2.389145 1.676288 
1 1 1   24    5   25 o   81.835   0.9238   66.906   1.5094   68.930   2.2116   65.141   2.0652   82.990   1.3324   80.679   1.2799 2.310730 1.847564 
1 1 1   24    5   26 o   54.871   1.0094   30.196   1.1052   31.206   1.5284   29.090   1.6000   55.836   1.3686   53.906   1.4841 1.930023 2.018815 
1 1 1   24    5   27 o   69.479   0.8726   48.336   1.2103   48.694   1.6641   47.933   1.7634   69.755   1.1928   69.204   1.2741 0.5508499 1.745289 
1 1 1   24    5   28 o   81.430   0.8824   66.365   1.4364   66.475   2.0662   66.261   1.9982   81.494   1.2677   81.365   1.2279 0.1291733 1.764880 
1 1 1   24    5   29 o  165.582   1.0413  274.567   3.4464  275.191   4.7958  273.901   4.9561  165.780   1.4464  165.383   1.4984 0.3966980 2.082606 
1 1 1   24    5   30 o  107.546   0.8422  115.799   1.8100  116.460   2.5122  115.086   2.6102  107.867   1.1645  107.225   1.2172 0.6427460 1.684492 
1 1 1   24    5   31 o   37.627   1.2440   14.174   0.9335   12.758   1.2966   15.699   1.3452   35.675   1.8172   39.580   1.6994 -3.904861 2.488013 
1 1 1   24    5   32 o   10.575   2.8224   0.7630   0.8222   0.4268   1.1050   1.1800   1.2308   9.4852   3.8111   11.665   4.1641 -2.180056 5.644865 
1 1 1   24    5   33 o   57.558   0.8404   33.186   0.9668   33.662   1.3484   32.683   1.3869   57.984   1.1627   57.132   1.2138 0.8519440 1.680832 
1 1 1   24    5   34 o   60.013   0.8241   36.062   0.9891   36.356   1.4033   35.773   1.3942   60.255   1.1645   59.770   1.1663 0.4857750 1.648113 
1 1 1   24    5   35 o   98.627   0.8152   97.313   1.6019   96.292   2.1666   98.545   2.3790   98.063   1.1047   99.191   1.1992 -1.128769 1.630473 
1 1 1   24    5   36 o   54.841   0.7786   30.130   0.8536   30.633   1.1961   29.609   1.2187   55.308   1.0813   54.374   1.1207 0.9348145 1.557282 
1 1 1   24    5   37 o   23.656   1.4383   5.6369   0.6784   5.1185   0.9577   6.1590   0.9611   22.557   2.1230   24.755   1.9411 -2.198708 2.876617 
1 1 1   24    5   38 o   49.703   0.7798   24.766   0.7746   25.626   1.0906   23.889   1.1005   50.576   1.0782   48.829   1.1269 1.747494 1.559602 
1 1 1   24    5   39 o   33.274   1.0555   11.127   0.7015   10.775   1.0082   11.457   0.9767   32.760   1.5387   33.788   1.4453 -1.028084 2.111041 
1 1 1   24    5   40 o   49.683   0.7405   24.740   0.7357   25.182   1.0375   24.293   1.0435   50.131   1.0348   49.236   1.0596 0.8948250 1.481081 
1 1 1   24    5   41 o   73.291   0.6668   53.792   0.9767   53.048   1.3515   54.606   1.4131   72.763   0.9287   73.819   0.9571 -1.056396 1.333635 
1 1 1   24    5   42 o   57.365   0.7956   33.090   0.9075   33.728   1.2262   32.318   1.3495   57.989   1.0573   56.741   1.1892 1.248222 1.591219 
1 1 1   24    5   43 o   26.593   1.1129   7.1190   0.5916   7.2701   0.8541   6.9797   0.8202   26.862   1.5898   26.324   1.5578 0.5379448 2.225812 
1 1 1   24    5   44 o   32.664   0.8812   10.736   0.5729   10.838   0.7751   10.613   0.8505   32.843   1.1800   32.484   1.3092 0.3593445 1.762434 
1 1 1   24    5   45 o   27.190   0.8853   7.4060   0.4803   6.8446   0.6536   8.0650   0.7081   26.075   1.2533   28.305   1.2508 -2.229733 1.770665 
1 1 1   24    5   46 o   30.530   0.7424   9.3965   0.4468   9.5194   0.5867   9.2269   0.6895   30.783   0.9529   30.277   1.1387 0.5060101 1.484759 
1 1 1   24    5   47 o   7.6438   1.8208   0.5403   0.3485   0.8394   0.4868   0.2258   0.4991   8.8876   2.5844   6.4000   2.5655 2.487570 3.641552 
1 1 1   24    5   48 o   29.384   0.5496   8.6674   0.3226   8.5923   0.4446   8.7509   0.4688   29.252   0.7599   29.515   0.7942 -0.2631187 1.099200 
1 1 1   24    5   49 o   9.0517   1.4984   0.8839   0.2668   0.9390   0.3729   0.8261   0.3820   9.3552   2.0491   8.7481   2.1869 0.6070147 2.996851 
1 1 1   24    5   50 o   28.956   0.4098   8.3432   0.2310   8.1226   0.2929   8.7066   0.3758   28.464   0.5144   29.449   0.6381 -0.9851246 0.8196408 
1 1 1   24    5   51 o   16.817   0.5358   2.8168   0.1735   2.7362   0.2163   2.9622   0.2906   16.498   0.6555   17.136   0.8478 -0.6378136 1.071650 
1 1 1   24    5   52 o   8.8605   1.7160   0.8834   0.3176   1.0508   0.4403   0.7019   0.4585   9.7155   2.2990   8.0055   2.5481 1.710033 3.431941 
1 1 1   24    5   53 o   19.865   0.6564   3.9998   0.2607   4.1689   0.3739   3.8399   0.3636   20.275   0.9221   19.454   0.9346 0.8202229 1.312898 
1 1 1   24    5   54 o   4.9924   1.4279   0.1430   0.2219   0.2139   0.3209   0.0782   0.3071   5.3090   2.0800   4.6759   1.9569 0.6330910 2.855831 
1 1 1   24    5   55 o   5.9135   1.4338   0.3681   0.2049   0.3866   0.2913   0.3501   0.2882   6.0185   2.0346   5.8086   2.0208 0.2099004 2.867626 
1 1 1   24    5   56 o   8.8526   1.0625   0.8499   0.1835   0.8215   0.2662   0.8757   0.2532   8.6161   1.6046   9.0891   1.3931 -0.4729805 2.124969 
1 1 1   24    5   57 o   17.876   0.4940   3.2537   0.1766   3.2112   0.2513   3.2952   0.2481   17.756   0.7077   17.995   0.6894 -0.2388649 0.9879938 
1 1 1   24    5   58 o   10.150   0.7517   1.0844   0.1506   1.3112   0.2174   0.8751   0.2088   11.214   0.9694   9.0855   1.1492 2.128048 1.503455 
1 1 1   24    5   59 o   8.9556   0.7416   0.8529   0.1322   0.7800   0.1894   0.9222   0.1847   8.5521   1.1073   9.3590   0.9868 -0.8069382 1.483258 
1 1 1   24    5   60 o   5.0778   1.0958   0.3036   0.1222   0.3482   0.1745   0.2607   0.1713   5.4123   1.5388   4.7433   1.5605 0.6690331 2.191580 
1 1 1   24    5   61 f   4.2842   1.0396   0.2085   0.1086   0.2519   0.1538   0.1654   0.1533   4.6097   1.4767   3.9587   1.4636 0.6510568 2.079161 
1 1 1   24    5   62 o   5.7836   0.8769   0.3942   0.0986   0.4427   0.1418   0.3488   0.1371   6.1709   1.1918   5.3963   1.2866 0.7746296 1.753792 
1 1 1   24    5   63 o   3.6357   0.8245   0.0902   0.0919   0.3252   0.1311  -0.1365   0.1288   5.1131   1.2831   2.1583   1.0357 2.954726 1.648941 
1 1 1   24    5   64 f   3.1646   0.8895   0.0947   0.0844   0.0835   0.1198   0.1058   0.1189   3.0892   1.2492   3.2401   1.2666 -0.1509678 1.778983 
1 1 1   24    5   65 o   2.7365   0.8059   0.0471   0.0730   0.0390   0.1004   0.0562   0.1063   2.6548   1.1154   2.8181   1.1634 -0.1632550 1.611707 
1 1 1   24    5   66 o   3.8437   0.7782   0.1766   0.0632   0.1952   0.0870   0.1556   0.0921   4.0677   1.0587   3.6198   1.1407 0.4479349 1.556305 
1 1 1   24    5   67 o   3.1289   0.7754   0.1085   0.0604   0.1250   0.0814   0.0882   0.0902   3.2959   1.0757   2.9619   1.1171 0.3340068 1.550835 
1 1 1   24    5   68 o   2.6778   0.7009   0.0581   0.0560  -0.0210   0.0843   0.1205   0.0749   2.1148   0.9513   3.2409   1.0295 -1.126174 1.401742 
1 1 1   24    5   69 o   4.3755   0.5642   0.2042   0.0479   0.2522   0.0746   0.1706   0.0624   4.8456   0.7700   3.9054   0.8249 0.9402175 1.128431 
1 1 1   24    5   70 o   2.1073   0.6097   0.0205   0.0422   0.0472   0.0585  -0.0085   0.0610   2.3374   0.8942   1.8772   0.8291 0.4601972 1.219399 
1 1 1   24    5   71 o   2.9952   0.6431   0.1014   0.0421   0.0894   0.0622   0.1115   0.0572   2.8514   0.9403   3.1390   0.8775 -0.2875688 1.286129 
1 1 1   24    6    0 o  149.105   1.2626  222.487   5.3232  222.487   5.3232  222.487   5.3232  149.105   1.7856  149.105   1.7856 0.000000 0.000000 
1 1 1   24    6    1 o  266.530   1.5197  711.644   8.0737  702.955   11.877  719.108   11.008  265.006   2.2410  268.054   2.0533 -3.048004 3.039405 
1 1 1   24    6    2 f  131.611   1.0315  173.257   2.7148  171.672   3.8006  174.908   3.8791  130.997   1.4507  132.225   1.4668 -1.228226 2.063010 
1 1 1   24    6    3 f  168.483   1.0931  283.996   3.6834  283.553   5.1979  284.444   5.2203  168.351   1.5438  168.615   1.5480 -0.2641754 2.186209 
1 1 1   24    6    4 o  245.115   1.3534  601.173   6.6341  596.364   9.2978  606.160   9.4685  244.118   1.9044  246.113   1.9236 -1.995102 2.706829 
1 1 1   24    6    5 o   41.304   1.8784   16.822   1.5375   15.209   2.0150   19.069   2.3788   38.973   2.5852   43.635   2.7258 -4.661877 3.756719 
1 1 1   24    6    6 o  223.159   1.2638  498.322   5.6404  500.911   8.0012  495.763   7.9526  223.736   1.7881  222.583   1.7864 1.152542 2.527572 
1 1 1   24    6    7 o  134.749   1.0704  181.645   2.8830  182.151   4.1539  181.175   4.0046  134.929   1.5393  134.569   1.4880 0.3596039 2.140897 
1 1 1   24    6    8 o  146.586   1.1021  214.898   3.2249  213.495   4.4212  216.492   4.7143  146.077   1.5133  147.094   1.6025 -1.017044 2.204112 
1 1 1   24    6    9 o   86.706   1.0977   75.210   1.9029   74.769   2.6545   75.676   2.7293   86.445   1.5354   86.967   1.5692 -0.5217361 2.195361 
1 1 1   24    6   10 o  205.501   1.2466  422.430   5.1211  416.768   7.1108  428.532   7.3814  204.073   1.7422  206.929   1.7836 -2.856384 2.493278 
1 1 1   24    6   11 o  165.441   1.2038  273.961   3.9756  274.749   5.4605  273.073   5.7996  165.698   1.6477  165.184   1.7555 0.5138397 2.407652 
1 1 1   24    6   12 o   59.600   1.3777   35.566   1.6416   35.252   2.3496   35.865   2.2944   59.342   1.9797   59.858   1.9165 -0.5155640 2.755440 
1 1 1   24    6   13 o   57.997   1.4275   33.811   1.6251   34.411   2.1153   32.946   2.5386   58.634   1.8038   57.360   2.2129 1.274651 2.854922 
1 1 1   24    6   14 o   53.453   1.3924   28.695   1.4835   30.124   2.0497   27.124   2.1497   54.858   1.8682   52.049   2.0651 2.809013 2.784738 
1 1 1   24    6   15 o  174.492   1.1257  305.029   3.9198  299.445   5.7075  310.014   5.3927  172.975   1.6498  176.010   1.5319 -3.036041 2.251357 
1 1 1   24    6   16 o   26.272   2.2653   7.1198   1.1567   8.2309   1.5516   5.7297   1.7355   28.657   2.7073   23.888   3.6327 4.768955 4.530517 
1 1 1   24    6   17 o  130.577   0.9298  170.635   2.4275  172.344   3.4019  168.863   3.4650  131.244   1.2960  129.910   1.3336 1.334564 1.859627 
1 1 1   24    6   18 o  131.570   0.9220  173.233   2.4259  175.334   3.4157  171.095   3.4460  132.376   1.2902  130.764   1.3176 1.611542 1.844074 
1 1 1   24    6   19 o  125.707   0.9019  158.153   2.2667  159.602   3.1702  156.638   3.2422  126.297   1.2550  125.117   1.2957 1.180740 1.803869 
1 1 1   24    6   20 o   96.559   0.9555   93.209   1.8407   94.583   2.7094   92.032   2.5084   97.217   1.3935   95.901   1.3078 1.316063 1.911092 
1 1 1   24    6   21 o  134.726   0.9024  181.568   2.4293  180.147   3.3590  183.128   3.5175  134.175   1.2517  135.277   1.3001 -1.102066 1.804746 
1 1 1   24    6   22 o   61.407   0.9890   37.754   1.2141   36.475   1.7187   39.027   1.7152   60.368   1.4236   62.446   1.3734 -2.078487 1.978045 
1 1 1   24    6   23 o   87.338   0.8797   76.384   1.5354   74.762   2.2009   77.921   2.1431   86.433   1.2732   88.243   1.2143 -1.810356 1.759431 
1 1 1   24    6   24 o   96.434   0.9239   93.064   1.7797   92.892   2.4549   93.254   2.5837   96.342   1.2741   96.526   1.3383 -0.1840134 1.847815 
1 1 1   24    6   25 o  133.742   0.8708  179.006   2.3290  181.511   3.3034  176.529   3.2842  134.673   1.2265  132.811   1.2364 1.861725 1.741537 
1 1 1   24    6   26 o  174.243   0.9917  303.800   3.4543  299.638   4.7960  308.286   4.9794  173.006   1.3861  175.480   1.4188 -2.474503 1.983485 
1 1 1   24    6   27 o   95.515   0.8266   91.310   1.5783   91.389   2.1991   91.226   2.2666   95.559   1.1506   95.471   1.1871 0.8801270E-01 1.653189 
1 1 1   24    6   28 o   22.357   1.9025   5.0271   0.8498   5.1997   1.1895   4.8473   1.2144   22.752   2.6141   21.962   2.7648 0.7903748 3.804986 
1 1 1   24    6   29 o  133.969   0.8979  179.609   2.4042  181.633   3.4706  177.742   3.3336  134.692   1.2883  133.246   1.2509 1.446136 1.795739 
1 1 1   24    6   30 o   91.691   0.7605   84.079   1.3931   82.711   1.9209   85.597   2.0235   90.906   1.0565   92.476   1.0941 -1.569641 1.520936 
1 1 1   24    6   31 o   71.134   0.8001   50.679   1.1377   49.219   1.6162   52.112   1.6018   70.117   1.1525   72.151   1.1100 -2.034500 1.600141 
1 1 1   24    6   32 o  105.031   0.8202  110.545   1.7150  111.440   2.3216  109.469   2.5445  105.506   1.1002  104.555   1.2168 0.9502182 1.640487 
1 1 1   24    6   33 o   35.827   1.0261   12.869   0.7348   12.663   1.0518   13.066   1.0271   35.545   1.4796   36.110   1.4222 -0.5651741 2.052252 
1 1 1   24    6   34 o   35.981   0.9915   12.973   0.7130   13.029   1.0292   12.921   0.9887   36.054   1.4273   35.908   1.3767 0.1465263 1.983037 
1 1 1   24    6   35 o   79.733   0.6993   63.653   1.1148   63.440   1.5926   63.857   1.5610   79.601   1.0004   79.864   0.9773 -0.2635193 1.398524 
1 1 1   24    6   36 o   8.3956   2.4088   0.2585   0.6420  -0.0371   0.9081   0.5537   0.9076   7.6958   3.2983   9.0953   3.5114 -1.399475 4.817543 
1 1 1   24    6   37 o   71.155   0.7085   50.711   1.0082   50.794   1.4214   50.627   1.4304   71.214   0.9980   71.095   1.0060 0.1181107 1.416990 
1 1 1   24    6   38 o   79.587   0.6984   63.447   1.1116   63.539   1.5783   63.356   1.5659   79.644   0.9909   79.530   0.9845 0.1140976 1.396791 
1 1 1   24    6   39 o   56.305   0.7396   31.782   0.8326   32.653   1.1735   30.900   1.1814   57.084   1.0279   55.527   1.0638 1.557556 1.479277 
1 1 1   24    6   40 o   25.047   1.1735   6.3107   0.5877   6.2087   0.8190   6.4189   0.8438   24.839   1.6486   25.254   1.6705 -0.4149876 2.347050 
1 1 1   24    6   41 o   34.973   0.8397   12.242   0.5864   11.573   0.8036   13.004   0.8577   33.954   1.1833   35.991   1.1916 -2.037117 1.679327 
1 1 1   24    6   42 o   38.372   0.8973   14.966   0.6777   13.672   1.0278   15.962   0.9015   36.868   1.3939   39.876   1.1303 -3.007339 1.794597 
1 1 1   24    6   43 o   15.637   1.8519   2.6305   0.5464   1.9110   0.8005   3.2578   0.7475   13.358   3.0605   17.917   2.0861 -4.558206 3.703866 
1 1 1   24    6   44 o   37.740   0.7058   14.313   0.5317   14.162   0.7748   14.447   0.7309   37.547   1.0318   37.933   0.9634 -0.3866997 1.411666 
1 1 1   24    6   45 o   31.024   0.7404   9.5935   0.4504   9.2668   0.5781   10.098   0.7187   30.372   0.9516   31.676   1.1344 -1.303337 1.480715 
1 1 1   24    6   46 o   27.671   0.6730   7.7044   0.3721   8.0542   0.5240   7.3485   0.5285   28.309   0.9255   27.032   0.9774 1.276472 1.346058 
1 1 1   24    6   47 o   26.969   0.6338   7.3250   0.3365   7.3731   0.4395   7.2569   0.5230   27.090   0.8111   26.848   0.9740 0.2418518 1.267503 
1 1 1   24    6   48 o   6.1574   1.6624   0.2884   0.2845   0.2707   0.3858   0.3094   0.4213   6.0000   2.2961   6.3148   2.4045 -0.3148217 3.324700 
1 1 1   24    6   49 o   18.347   0.7208   3.3294   0.2613   2.9643   0.3387   3.8656   0.4105   17.137   0.9884   19.558   1.0495 -2.421112 1.441659 
1 1 1   24    6   50 o   15.406   0.7510   2.3900   0.2270   2.3279   0.2923   2.4844   0.3605   15.174   0.9631   15.639   1.1525 -0.4650373 1.501932 
1 1 1   24    6   51 o   9.2874   1.1417   0.9047   0.2063   0.8883   0.2767   0.9251   0.3095   9.2823   1.4902   9.2926   1.7300 -0.1029396E-01 2.283347 
1 1 1   24    6   52 o   13.081   0.6050   1.7512   0.1528   1.8129   0.1944   1.6514   0.2471   13.407   0.7249   12.754   0.9689 0.6535234 1.210060 
1 1 1   24    6   53 o   25.938   0.5489   6.7839   0.2840   6.5153   0.3854   7.1031   0.4202   25.385   0.7591   26.492   0.7930 -1.107153 1.097775 
1 1 1   24    6   54 o   7.2965   1.5010   0.5886   0.2350   0.4405   0.3152   0.7741   0.3528   6.3693   2.1164   8.2237   2.1289 -1.854369 3.001939 
1 1 1   24    6   55 o   6.9449   1.2936   0.5071   0.2074   0.1489   0.2806   0.9390   0.3081   4.7249   1.9113   9.1650   1.7436 -4.440169 2.587145 
1 1 1   24    6   56 o   17.573   0.5738   3.1482   0.2013   2.9452   0.2747   3.3834   0.2957   16.965   0.8097   18.181   0.8132 -1.216433 1.147592 
1 1 1   24    6   57 o   7.3209   1.1879   0.6286   0.1709   0.7144   0.2333   0.5295   0.2508   7.9605   1.5201   6.6812   1.8258 1.279270 2.375732 
1 1 1   24    6   58 o   18.710   0.4447   3.5958   0.1653   3.2326   0.2389   3.9290   0.2289   17.771   0.6723   19.648   0.5824 -1.877642 0.8894416 
1 1 1   24    6   59 o   3.2621   1.0136  -0.0064   0.1287  -0.0579   0.1835   0.0434   0.1805   3.0620   1.3888   3.4622   1.4767 -0.4002559 2.027179 
1 1 1   24    6   60 o   6.7624   0.8982   0.5195   0.1180   0.6347   0.1687   0.4091   0.1651   7.6406   1.1037   5.8841   1.4173 1.756501 1.796375 
1 1 1   24    6   61 o   3.4430   0.9665   0.0983   0.1023   0.0333   0.1474   0.1587   0.1421   3.0714   1.3229   3.8146   1.4094 -0.7432475 1.932976 
1 1 1   24    6   62 o   2.6635   0.8448  -0.0161   0.0939  -0.0419   0.1316   0.0106   0.1339   2.5348   1.1570   2.7923   1.2313 -0.2575753 1.689550 
1 1 1   24    6   63 o   7.6984   0.5067   0.6307   0.0780   0.6233   0.1105   0.6380   0.1102   7.6500   0.7220   7.7467   0.7113 -0.9671593E-01 1.013497 
1 1 1   24    6   64 o   2.5730   0.7871   0.0181   0.0743   0.0051   0.1014   0.0331   0.1091   2.4554   1.0774   2.6907   1.1478 -0.2352648 1.574238 
1 1 1   24    6   65 o   7.4210   0.3821   0.5736   0.0564   0.6201   0.0782   0.5232   0.0814   7.7528   0.5043   7.0891   0.5742 0.6636424 0.7642211 
1 1 1   24    6   66 o   2.8874   0.7624   0.0808   0.0601   0.0528   0.0829   0.1116   0.0871   2.6081   1.0457   3.1667   1.1097 -0.5586331 1.524810 
1 1 1   24    6   67 o   2.5948   0.7363   0.0493   0.0583   0.0313   0.0787   0.0713   0.0869   2.3971   0.9960   2.7924   1.0846 -0.3953042 1.472526 
1 1 1   24    6   68 o   2.5995   0.7158   0.0574   0.0532   0.0703   0.0811   0.0476   0.0705   2.7446   1.0521   2.4545   0.9710 0.2900660 1.431692 
1 1 1   24    6   69 f   7.1147   0.2995   0.5218   0.0417   0.3969   0.0583   0.6534   0.0598   6.2152   0.4687   8.0142   0.3730 -1.799001 0.5990571 
1 1 1   24    6   70 o   3.0147   0.6342   0.0964   0.0418   0.1418   0.0651   0.0646   0.0545   3.5211   0.9155   2.5083   0.8778 1.012826 1.268339 
1 1 1   24    7    0 o   12.382   4.4497   2.2737   1.9309   2.2737   1.9309   2.2737   1.9309   12.382   6.2928   12.382   6.2928 0.000000 0.000000 
1 1 1   24    7    1 f  174.000   1.1065  302.939   3.8506  301.443   5.4364  304.445   5.4548  173.569   1.5661  174.431   1.5636 -0.8623352 2.213006 
1 1 1   24    7    2 o  131.576   1.0203  173.212   2.6849  172.661   3.8019  173.760   3.7923  131.367   1.4470  131.785   1.4388 -0.4179993 2.040627 
1 1 1   24    7    3 o   90.337   1.0611   81.560   1.9159   85.287   2.7614   78.100   2.6605   92.325   1.4955   88.349   1.5057 3.975937 2.122149 
1 1 1   24    7    4 o   39.556   1.8850   15.524   1.4795   14.560   1.9506   16.831   2.2701   38.126   2.5581   40.986   2.7694 -2.860237 3.770096 
1 1 1   24    7    5 o  141.515   1.0239  200.350   2.8979  203.027   4.1234  197.738   4.0735  142.449   1.4473  140.581   1.4488 1.868088 2.047880 
1 1 1   24    7    6 o   17.008   3.5302   2.8919   1.3274   1.8174   1.8636   3.9985   1.8913   14.466   5.1279   19.550   4.8534 -5.084456 7.060475 
1 1 1   24    7    7 f   99.439   1.0112   98.901   2.0108   96.809   2.8128  101.087   2.8755   98.365   1.4298  100.514   1.4304 -2.149628 2.022468 
1 1 1   24    7    8 o  180.120   1.1070  324.631   3.9875  323.186   5.5993  326.117   5.6800  179.714   1.5578  180.526   1.5732 -0.8116608 2.213980 
1 1 1   24    7    9 o  210.634   1.2066  443.478   5.0780  432.195   6.9980  456.025   7.3799  207.810   1.6838  213.458   1.7286 -5.647690 2.413138 
1 1 1   24    7   10 o   57.155   1.3361   32.631   1.5243   33.762   2.2397   31.655   2.0805   58.074   1.9283   56.235   1.8498 1.838379 2.672149 
1 1 1   24    7   11 o   27.823   2.4115   7.7190   1.3298   9.3005   1.9609   6.3724   1.8094   30.450   3.2199   25.196   3.5907 5.254364 4.822960 
1 1 1   24    7   12 o   61.015   1.3195   37.246   1.6095   38.775   2.3046   35.791   2.2487   62.237   1.8515   59.793   1.8804 2.443733 2.638901 
1 1 1   24    7   13 f   79.549   1.2359   62.928   1.9511   60.234   2.5800   66.527   2.9819   77.577   1.6629   81.521   1.8289 -3.944427 2.471831 
1 1 1   24    7   14 o   60.470   1.3524   36.630   1.6087   36.722   2.0952   36.499   2.5110   60.569   1.7296   60.372   2.0796 0.1970901 2.704851 
1 1 1   24    7   15 o  110.343   1.2604  121.984   2.7694  122.955   3.7533  120.824   4.1032  110.831   1.6932  109.855   1.8676 0.9763718 2.520878 
1 1 1   24    7   16 o  134.402   1.0019  180.672   2.6918  177.979   3.7343  183.584   3.8836  133.362   1.4001  135.443   1.4336 -2.081512 2.003873 
1 1 1   24    7   17 o   69.760   1.0690   48.707   1.4913   48.684   2.1255   48.730   2.0928   69.743   1.5238   69.777   1.4997 -0.3431702E-01 2.137964 
1 1 1   24    7   18 o  117.950   0.9031  139.268   2.1278  140.385   2.9454  138.049   3.0774  118.447   1.2433  117.453   1.3101 0.9936295 1.806136 
1 1 1   24    7   19 o   31.706   1.6400   10.088   1.0387   10.555   1.4596   9.6085   1.4786   32.453   2.2488   30.960   2.3878 1.492847 3.280070 
1 1 1   24    7   20 o   94.814   1.1229   90.043   2.1280   91.759   2.9773   88.252   3.0426   95.740   1.5549   93.888   1.6203 1.851654 2.245728 
1 1 1   24    7   21 o  168.348   0.9943  283.672   3.3475  284.752   4.7245  282.584   4.7438  168.670   1.4005  168.025   1.4116 0.6447449 1.988516 
1 1 1   24    7   22 o   70.704   0.8785   50.037   1.2421   50.885   1.7507   49.179   1.7625   71.307   1.2276   70.100   1.2571 1.207077 1.757098 
1 1 1   24    7   23 o   18.745   2.4507   3.6101   0.8876   2.5668   1.2181   4.7914   1.2962   15.651   3.9009   21.839   2.9676 -6.187676 4.901390 
1 1 1   24    7   24 o   49.734   1.0571   24.786   1.0504   25.272   1.4610   24.265   1.5111   50.241   1.4540   49.226   1.5349 1.015160 2.114202 
1 1 1   24    7   25 o   32.618   1.4234   10.698   0.9256   11.468   1.2938   9.8915   1.3246   33.827   1.9123   31.408   2.1087 2.418682 2.846703 
1 1 1   24    7   26 o  103.190   0.8614  106.587   1.7776  108.438   2.5162  104.743   2.5115  104.085   1.2087  102.295   1.2276 1.789841 1.722781 
1 1 1   24    7   27 o   10.331   2.7771   0.6846   0.8103   0.2498   1.1204   1.1613   1.1733   9.1644   3.7800   11.498   4.0695 -2.333382 5.554176 
1 1 1   24    7   28 o   24.524   1.6380   6.0842   0.7971   6.7573   1.1070   5.3595   1.1487   25.951   2.1329   23.097   2.4866 2.853392 3.276017 
1 1 1   24    7   29 o   23.813   1.7107   5.6903   0.8142   5.9530   1.1754   5.4479   1.1290   24.341   2.4144   23.285   2.4242 1.056009 3.421440 
1 1 1   24    7   30 o   84.919   0.7857   72.188   1.3344   71.589   1.8792   72.797   1.8951   84.564   1.1111   85.274   1.1112 -0.7104187 1.571398 
1 1 1   24    7   31 o   29.141   1.2799   8.5023   0.7451   9.0457   1.0804   8.0093   1.0290   30.028   1.7990   28.255   1.8210 1.773666 2.559733 
1 1 1   24    7   32 o   27.649   1.2749   7.6729   0.7045   8.0521   1.0002   7.2997   0.9923   28.328   1.7654   26.969   1.8398 1.359903 2.549798 
1 1 1   24    7   33 o   35.600   1.0159   12.711   0.7227   13.358   1.0231   12.067   1.0209   36.506   1.4012   34.694   1.4713 1.812408 2.031816 
1 1 1   24    7   34 o   55.564   0.7451   30.907   0.8278   30.471   1.1554   31.368   1.1866   55.162   1.0473   55.967   1.0601 -0.8051796 1.490199 
1 1 1   24    7   35 f   63.710   0.7250   40.638   0.9229   40.353   1.2757   40.951   1.3369   63.477   1.0048   63.942   1.0454 -0.4643784 1.450043 
1 1 1   24    7   36 o   45.529   0.7906   20.772   0.7198   20.981   1.0172   20.562   1.0188   45.759   1.1115   45.299   1.1245 0.4599152 1.581124 
1 1 1   24    7   37 o   14.682   2.0605   2.2643   0.5904   1.5709   0.8305   2.9728   0.8395   12.212   3.3155   17.151   2.4474 -4.938916 4.120984 
1 1 1   24    7   38 o   57.370   0.6524   32.973   0.7484   33.240   1.0541   32.701   1.0628   57.606   0.9150   57.135   0.9301 0.4711800 1.304713 
1 1 1   24    7   39 o   23.687   1.1577   5.6452   0.5483   5.5252   0.7681   5.7698   0.7830   23.430   1.6392   23.944   1.6352 -0.5133114 2.315316 
1 1 1   24    7   40 o   19.941   1.2401   4.0065   0.4940   4.2821   0.7099   3.7477   0.6879   20.608   1.7223   19.274   1.7847 1.334553 2.480225 
1 1 1   24    7   41 o   37.036   0.6770   13.753   0.5013   13.381   0.7052   14.134   0.7129   36.528   0.9652   37.544   0.9495 -1.016132 1.353944 
1 1 1   24    7   42 o   10.731   1.8858   1.2224   0.4209   0.7083   0.5916   1.7495   0.5990   8.5653   2.8998   12.897   2.4118 -4.332044 3.771688 
1 1 1   24    7   43 o   18.882   1.1365   3.6922   0.4185   4.1999   0.5611   3.0557   0.6283   20.409   1.3748   17.356   1.8102 3.053030 2.273023 
1 1 1   24    7   44 f   38.907   0.6289   15.203   0.4888   15.107   0.7080   15.290   0.6757   38.786   0.9127   39.028   0.8656 -0.2415771 1.257882 
1 1 1   24    7   45 o   30.629   0.6833   9.4045   0.4173   9.7931   0.6190   9.0806   0.5651   31.203   0.9918   30.055   0.9400 1.147522 1.366510 
1 1 1   24    7   46 f   21.559   0.7972   4.6729   0.3426   4.4937   0.4622   4.8914   0.5102   21.108   1.0948   22.011   1.1591 -0.9029274 1.594399 
1 1 1   24    7   47 o   10.161   1.4580   1.0973   0.2908   0.8326   0.4086   1.3689   0.4139   8.7741   2.3004   11.548   1.7921 -2.773697 2.916039 
1 1 1   24    7   48 o   4.5186   1.4226  -0.1541   0.2639  -0.3133   0.3658   0.0188   0.3811   4.0148   1.8703   5.0225   2.1441 -1.007727 2.845155 
1 1 1   24    7   49 o   22.321   0.5384   4.9357   0.2381   4.4465   0.3117   5.6206   0.3689   21.019   0.7416   23.623   0.7808 -2.604263 1.076878 
1 1 1   24    7   50 o   11.911   0.9080   1.4501   0.2154   1.4382   0.2912   1.4644   0.3201   11.869   1.2265   11.953   1.3392 -0.8407593E-01 1.815959 
1 1 1   24    7   51 o   14.473   0.6659   2.1138   0.1897   2.0650   0.2462   2.1852   0.2978   14.285   0.8616   14.662   1.0154 -0.3765421 1.331706 
1 1 1   24    7   52 o   5.1612   1.3801   0.1840   0.2023   0.3761   0.3049   0.0331   0.2703   6.0551   2.0812   4.2673   1.8132 1.787798 2.760241 
1 1 1   24    7   53 o   10.698   0.9455   1.2131   0.1934   1.2781   0.2449   1.1053   0.3154   11.154   1.0979   10.242   1.5395 0.9121637 1.890916 
1 1 1   24    7   54 o   4.1622   1.2761  -0.0221   0.2024   0.1245   0.2878  -0.1656   0.2847   4.6666   1.9187   3.6579   1.6830 1.008638 2.552186 
1 1 1   24    7   55 o   4.9344   1.3266   0.2167   0.1843   0.3011   0.2609   0.1325   0.2605   5.3618   1.9167   4.5070   1.8345 0.8548002 2.653168 
1 1 1   24    7   56 o   6.5450   1.2554   0.5024   0.1684   0.4835   0.2350   0.5224   0.2416   6.4209   1.7729   6.6691   1.7780 -0.2481794 2.510847 
1 1 1   24    7   57 o   6.5073   1.2070   0.5033   0.1589   0.5025   0.2315   0.5040   0.2185   6.4818   1.7464   6.5329   1.6665 -0.5104971E-01 2.413965 
1 1 1   24    7   58 o   5.5318   1.2041   0.3610   0.1509   0.2479   0.2080   0.4867   0.2192   4.7291   1.7094   6.3345   1.6962 -1.605455 2.408107 
1 1 1   24    7   59 o   10.346   0.6288   1.1287   0.1301   1.1335   0.1868   1.1242   0.1812   10.360   0.9016   10.332   0.8769 0.2792072E-01 1.257655 
1 1 1   24    7   60 o   2.9486   0.9431  -0.0317   0.1178   0.0107   0.1474  -0.1069   0.1961   2.9739   1.3021   2.9232   1.3647 0.5070972E-01 1.886232 
1 1 1   24    7   61 f   2.4799   0.8152  -0.0810   0.0985  -0.1100   0.1344  -0.0475   0.1446   2.3179   1.0941   2.6418   1.2088 -0.3238997 1.630376 
1 1 1   24    7   62 o   2.8805   0.8698   0.0289   0.0914  -0.0362   0.1265   0.1001   0.1323   2.4961   1.1379   3.2649   1.3158 -0.7687886 1.739531 
1 1 1   24    7   63 o   4.7221   0.7974   0.2639   0.0754   0.1938   0.1027   0.3458   0.1111   3.9929   1.1945   5.4512   1.0567 -1.458285 1.594795 
1 1 1   24    7   64 o   5.0925   0.6859   0.3086   0.0666   0.4011   0.0904   0.1987   0.0985   6.1287   0.7372   4.0563   1.1569 2.072387 1.371767 
1 1 1   24    7   65 o   4.6546   0.7044   0.2490   0.0637   0.2089   0.0873   0.2946   0.0931   4.2191   1.0401   5.0900   0.9502 -0.8708606 1.408788 
1 1 1   24    7   66 o   3.1757   0.6965   0.1008   0.0570   0.1959   0.0813   0.0091   0.0799   4.1039   0.9986   2.2476   0.9711 1.856332 1.392923 
1 1 1   24    7   67 o   2.3899   0.6848   0.0325   0.0525   0.0684   0.0749  -0.0022   0.0735   2.6856   1.0162   2.0942   0.9182 0.5914121 1.369549 
1 1 1   24    7   68 o   3.1180   0.6903   0.1111   0.0481   0.0953   0.0733   0.1231   0.0638   2.9553   1.0202   3.2807   0.9301 -0.3254097 1.380501 
1 1 1   24    7   69 o   1.9446   0.6125  -0.0132   0.0480  -0.0209   0.0717  -0.0070   0.0646   1.9487   0.8768   1.9404   0.8556 0.8247852E-02 1.225066 
1 1 1   24    7   70 o   1.7905   0.5693  -0.0203   0.0430  -0.0462   0.0668  -0.0021   0.0561   1.7313   0.8036   1.8496   0.8066 -0.1183593 1.138613 
1 1 1   24    8    0 o   21.271   4.0963   5.4347   2.1268   5.4347   2.1268   5.4347   2.1268   21.271   5.7930   21.271   5.7930 0.000000 0.000000 
1 1 1   24    8    1 o   55.025   1.3011   30.307   1.4314   29.332   2.0159   31.298   2.0330   54.132   1.8620   55.918   1.8178 -1.785789 2.602200 
1 1 1   24    8    2 o  149.194   1.0580  222.732   3.1569  222.093   4.4593  223.375   4.4696  148.979   1.4966  149.409   1.4958 -0.4294434 2.115950 
1 1 1   24    8    3 o   96.602   1.2127   93.379   2.3079   93.519   3.5889   93.280   3.0137   96.656   1.8565   96.547   1.5607 0.1092072 2.425375 
1 1 1   24    8    4 f  283.224   1.5669  803.259   8.8750  798.600   12.457  808.060   12.647  282.392   2.2056  284.056   2.2262 -1.663788 3.133803 
1 1 1   24    8    5 o  116.181   1.1922  135.753   2.7017  132.048   4.2976  138.174   3.4739  114.852   1.8709  117.509   1.4781 -2.656647 2.384389 
1 1 1   24    8    6 o   81.489   1.0255   66.422   1.6706   69.114   2.3858   63.832   2.3401   83.109   1.4353   79.869   1.4650 3.239998 2.050910 
1 1 1   24    8    7 o   98.005   0.9757   96.096   1.9123   98.383   2.7192   93.858   2.6898   99.159   1.3711   96.851   1.3886 2.308029 1.951473 
1 1 1   24    8    8 o  148.278   0.9990  219.976   2.9623  223.102   4.2132  216.920   4.1659  149.319   1.4108  147.236   1.4147 2.083511 1.997943 
1 1 1   24    8    9 o  130.848   0.9643  171.247   2.5226  168.766   3.5158  173.880   3.6217  129.872   1.3535  131.824   1.3737 -1.952042 1.928505 
1 1 1   24    8   10 o   87.871   0.9869   77.078   1.7309   80.057   2.5466   74.519   2.3599   89.445   1.4236   86.298   1.3673 3.146469 1.973839 
1 1 1   24    8   11 o   95.529   0.9376   91.313   1.7913   91.580   2.5374   91.047   2.5292   95.669   1.3261   95.390   1.3257 0.2789001 1.875132 
1 1 1   24    8   12 o   53.541   1.3732   28.696   1.4488   28.756   2.2518   28.654   1.8925   53.583   2.1012   53.500   1.7687 0.8346558E-01 2.746490 
1 1 1   24    8   13 o  144.229   1.0646  208.087   3.0516  207.256   4.0894  209.132   4.5841  143.910   1.4208  144.547   1.5857 -0.6367340 2.129106 
1 1 1   24    8   14 o   55.298   1.2396   30.638   1.3685   31.039   1.8869   30.194   1.9877   55.682   1.6943   54.914   1.8098 0.7677536 2.479158 
1 1 1   24    8   15 o  149.793   1.0111  224.514   3.0286  221.734   4.2382  227.415   4.3293  148.846   1.4237  150.740   1.4360 -1.893524 2.022148 
1 1 1   24    8   16 o   75.209   0.9634   56.672   1.4473   58.258   2.0153   54.983   2.0799   76.299   1.3206   74.120   1.4031 2.179146 1.926816 
1 1 1   24    8   17 o  123.452   0.9512  152.526   2.3484  152.570   3.3056  152.481   3.3371  123.471   1.3386  123.434   1.3518 0.3687286E-01 1.902396 
1 1 1   24    8   18 o   74.807   0.9777   55.997   1.4626   57.099   2.0850   54.930   2.0522   75.531   1.3802   74.082   1.3850 1.448692 1.955330 
1 1 1   24    8   19 o   94.736   0.9088   89.809   1.7219   88.979   2.4190   90.662   2.4515   94.292   1.2827   95.179   1.2878 -0.8877869 1.817646 
1 1 1   24    8   20 o   50.505   1.0714   25.523   1.0819   24.813   1.5103   26.272   1.5506   49.784   1.5169   51.227   1.5135 -1.443016 2.142792 
1 1 1   24    8   21 o   38.280   1.2482   14.674   0.9553   14.504   1.3330   14.853   1.3699   38.053   1.7514   38.507   1.7788 -0.4535751 2.496331 
1 1 1   24    8   22 o   88.769   0.8443   78.671   1.4948   76.426   2.0282   81.340   2.2115   87.388   1.1605   90.150   1.2265 -2.761559 1.688523 
1 1 1   24    8   23 o   30.832   1.4675   9.5139   0.9036   9.2300   1.2386   9.8369   1.3212   30.342   2.0410   31.321   2.1091 -0.9789982 2.934984 
1 1 1   24    8   24 o   71.989   0.9483   51.879   1.3645   52.027   1.9664   51.742   1.8950   72.086   1.3639   71.892   1.3179 0.1944427 1.896633 
1 1 1   24    8   25 o   93.578   1.0021   87.543   1.8668   86.221   2.5130   89.170   2.7884   92.797   1.3541   94.359   1.4776 -1.562393 2.004154 
1 1 1   24    8   26 o   83.152   0.8537   69.178   1.4157   69.719   2.0863   68.716   1.9272   83.450   1.2501   82.854   1.1630 0.5963440 1.707406 
1 1 1   24    8   27 o   45.711   1.0242   20.931   0.9363   20.619   1.3235   21.244   1.3248   45.369   1.4585   46.053   1.4384 -0.6837425 2.048488 
1 1 1   24    8   28 o   72.280   0.8053   52.255   1.1635   50.774   1.6146   53.855   1.6782   71.216   1.1336   73.344   1.1440 -2.128532 1.610534 
1 1 1   24    8   29 o   38.136   1.0413   14.572   0.7942   14.384   1.1157   14.765   1.1307   37.887   1.4724   38.385   1.4729 -0.4980164 2.082623 
1 1 1   24    8   30 o   58.465   0.7970   34.207   0.9317   33.387   1.2982   35.078   1.3378   57.743   1.1241   59.187   1.1302 -1.444023 1.594018 
1 1 1   24    8   31 o   22.957   1.5936   5.2967   0.7314   5.1761   1.0163   5.4264   1.0533   22.687   2.2399   23.227   2.2673 -0.5403805 3.187162 
1 1 1   24    8   32 o   15.795   2.2418   2.6048   0.6819   2.4984   0.9292   2.7291   1.0038   15.446   3.1170   16.143   3.2230 -0.6970081 4.483690 
1 1 1   24    8   33 f   71.752   0.7238   51.596   1.0373   52.406   1.4364   50.713   1.4996   72.344   0.9927   71.160   1.0537 1.183723 1.447674 
1 1 1   24    8   34 o   37.826   0.9340   14.347   0.7050   14.353   0.9657   14.341   1.0317   37.838   1.2761   37.815   1.3642 0.2313995E-01 1.867967 
1 1 1   24    8   35 o   23.474   1.2654   5.5364   0.5938   5.3203   0.8288   5.7643   0.8512   23.003   1.8016   23.945   1.7774 -0.9423332 2.530780 
1 1 1   24    8   36 o   22.324   1.2189   5.0294   0.5421   5.4491   0.7583   4.5908   0.7752   23.286   1.6282   21.361   1.8145 1.925072 2.437853 
1 1 1   24    8   37 o   28.291   0.9559   8.0325   0.5407   7.8533   0.7574   8.2189   0.7723   27.969   1.3540   28.613   1.3496 -0.6439342 1.911710 
1 1 1   24    8   38 o   40.941   0.6871   16.762   0.5618   17.992   0.8157   15.651   0.7749   42.368   0.9626   39.514   0.9806 2.853989 1.374111 
1 1 1   24    8   39 o   82.029   0.5795   67.411   0.9506   67.106   1.3310   67.730   1.3580   81.840   0.8132   82.218   0.8258 -0.3772507 1.159001 
1 1 1   24    8   40 o   21.310   1.0796   4.5658   0.4597   4.8443   0.6657   4.3121   0.6355   21.931   1.5177   20.689   1.5358 1.241468 2.159129 
1 1 1   24    8   41 o   21.709   1.1050   4.7239   0.4684   4.8985   0.7545   4.6145   0.5974   22.014   1.7137   21.405   1.3956 0.6089973 2.210068 
1 1 1   24    8   42 o   38.075   0.5919   14.537   0.4506   14.149   0.6301   14.943   0.6448   37.556   0.8388   38.595   0.8353 -1.039692 1.183808 
1 1 1   24    8   43 o   12.923   1.4660   1.7099   0.3672   1.4177   0.4931   2.0738   0.5503   11.582   2.2082   14.264   1.9288 -2.682151 2.931994 
1 1 1   24    8   44 o   11.778   1.5498   1.4768   0.3479   1.5735   0.4514   1.3356   0.5459   12.419   1.8175   11.136   2.5109 1.283022 3.099692 
1 1 1   24    8   45 o   20.225   0.8828   4.1279   0.3563   4.2707   0.5249   4.0057   0.4852   20.544   1.2774   19.907   1.2188 0.6370945 1.765564 
1 1 1   24    8   46 o   44.759   0.4927   20.118   0.4403   20.065   0.6410   20.166   0.6058   44.698   0.7170   44.821   0.6758 -0.1238861 0.9853243 
1 1 1   24    8   47 o   19.901   0.7296   4.0161   0.2883   4.1418   0.3892   3.8631   0.4293   20.261   0.9605   19.541   1.0984 0.7203007 1.459128 
1 1 1   24    8   48 o   5.8864   1.4700   0.2451   0.2437  -0.0850   0.3434   0.5802   0.3460   4.4299   1.9601   7.3429   2.1913 -2.912971 2.940019 
1 1 1   24    8   49 o   17.550   0.6481   3.1008   0.2268   2.9211   0.3068   3.3174   0.3369   16.995   0.9025   18.105   0.9304 -1.109983 1.296217 
1 1 1   24    8   50 o   16.323   0.6339   2.6724   0.2057   2.4663   0.2732   2.9421   0.3125   15.608   0.8753   17.038   0.9171 -1.429091 1.267743 
1 1 1   24    8   51 o   5.7346   1.4426   0.3207   0.2070   0.3215   0.3177   0.3201   0.2728   5.8119   2.1116   5.6574   1.9661 0.1544604 2.885188 
1 1 1   24    8   52 o   8.5718   1.1515   0.7968   0.1922   0.7089   0.2791   0.8762   0.2651   7.9962   1.7899   9.1474   1.4492 -1.151194 2.303035 
1 1 1   24    8   53 o   5.5456   1.2486   0.3390   0.1571   0.2764   0.2461   0.3820   0.2041   5.2318   1.8624   5.8593   1.6635 -0.6274571 2.497182 
1 1 1   24    8   54 o   5.0399   1.2399   0.2411   0.1467   0.1811   0.1790   0.3640   0.2560   4.3586   1.5846   5.7212   1.9074 -1.362543 2.479799 
1 1 1   24    8   55 o   8.2898   1.0584   0.7633   0.1699   0.9270   0.2443   0.6098   0.2365   9.2990   1.3133   7.2806   1.6602 2.018399 2.116862 
1 1 1   24    8   56 o   3.7933   1.1448   0.0464   0.1542   0.0940   0.2175  -0.0018   0.2187   3.9935   1.6575   3.5930   1.5794 0.4004891 2.289520 
1 1 1   24    8   57 o   9.6416   0.7232   0.9867   0.1394   0.9947   0.1964   0.9785   0.1980   9.6859   1.0138   9.5973   1.0316 0.8861065E-01 1.446406 
1 1 1   24    8   58 o   3.9521   1.0748   0.1337   0.1242   0.0447   0.1714   0.2323   0.1803   3.3796   1.4401   4.5245   1.5959 -1.144876 2.149606 
1 1 1   24    8   59 o   4.7685   1.0103   0.2744   0.1055   0.3257   0.1484   0.2220   0.1500   5.2000   1.3968   4.3370   1.4600 0.8629889 2.020579 
1 1 1   24    8   60 o   3.6032   0.9531   0.1408   0.0938   0.1049   0.1377   0.1719   0.1281   3.3759   1.3499   3.8306   1.3457 -0.4546890 1.906121 
1 1 1   24    8   61 o   2.8914   0.8575   0.0541   0.0837   0.0457   0.1212   0.0617   0.1157   2.8610   1.2148   2.9217   1.2106 -0.6066775E-01 1.714971 
1 1 1   24    8   62 f   3.1574   0.8888   0.0917   0.0844   0.1177   0.1242   0.0694   0.1150   3.3482   1.2976   2.9666   1.2150 0.3816347 1.777677 
1 1 1   24    8   63 o   3.4466   0.8713   0.1362   0.0766   0.1147   0.1118   0.1551   0.1052   3.2799   1.2415   3.6132   1.2227 -0.3333588 1.742508 
1 1 1   24    8   64 o   6.6084   0.5213   0.4681   0.0671   0.4571   0.1067   0.4753   0.0863   6.4928   0.8217   6.7240   0.6415 -0.2311769 1.042504 
1 1 1   24    8   65 o   2.6748   0.7715   0.0488   0.0654   0.0753   0.0962   0.0260   0.0891   2.8870   1.1366   2.4625   1.0435 0.4244964 1.542935 
1 1 1   24    8   66 o   4.4537   0.6699   0.2290   0.0574   0.2119   0.0877   0.2418   0.0759   4.2497   1.0387   4.6578   0.8463 -0.4080796 1.339845 
1 1 1   24    8   67 f   3.1744   0.7092   0.1119   0.0515   0.1493   0.0754   0.0791   0.0705   3.5801   1.0098   2.7687   0.9961 0.8114028 1.418375 
1 1 1   24    8   68 o   2.8324   0.7330   0.0798   0.0541   0.0632   0.0718   0.1016   0.0823   2.6130   0.9933   3.0518   1.0781 -0.4388030 1.465955 
1 1 1   24    8   69 o   2.1076   0.6017   0.0110   0.0421  -0.0333   0.0567   0.0655   0.0628   1.6409   0.7532   2.5743   0.9385 -0.9333527 1.203340 
1 1 1   24    9    0 o   98.405   1.1217   96.952   3.1201   96.952   3.1201   96.952   3.1201   98.405   1.5863   98.405   1.5863 0.000000 0.000000 
1 1 1   24    9    1 o  145.428   1.1896  211.079   3.4227  207.633   4.5033  215.792   5.2668  144.036   1.5633  146.820   1.7936 -2.783981 2.379251 
1 1 1   24    9    2 o  163.489   1.0551  267.417   3.4469  269.097   4.9871  265.880   4.7695  163.979   1.5207  163.000   1.4630 0.9784546 2.110185 
1 1 1   24    9    3 o   35.586   1.8001   12.662   1.2768   12.354   1.7264   13.034   1.8970   35.112   2.4584   36.061   2.6303 -0.9487877 3.600285 
1 1 1   24    9    4 o   25.983   2.3200   6.7751   1.2045   6.3780   1.6888   7.1861   1.7183   25.207   3.3500   26.760   3.2106 -1.553427 4.640052 
1 1 1   24    9    5 o  282.547   1.4846  799.520   8.3893  796.643   11.816  802.444   11.913  282.035   2.0948  283.058   2.1043 -1.022919 2.969247 
1 1 1   24    9    6 o   95.216   0.9570   90.695   1.8222   89.071   2.5530   92.382   2.6018   94.347   1.3530   96.085   1.3539 -1.737518 1.914057 
1 1 1   24    9    7 o   69.878   1.0373   48.868   1.4489   51.007   2.0597   46.772   2.0386   71.392   1.4425   68.363   1.4910 3.029526 2.074600 
1 1 1   24    9    8 o  108.477   0.9146  117.703   1.9838  120.697   2.8352  114.831   2.7768  109.828   1.2908  107.126   1.2960 2.702354 1.829149 
1 1 1   24    9    9 o   95.124   0.9427   90.547   1.7919   90.533   2.5873   90.561   2.4841   95.115   1.3601   95.132   1.3056 -0.1742554E-01 1.885306 
1 1 1   24    9   10 o   38.380   1.6374   14.943   1.2357   13.612   1.8793   15.957   1.6402   36.847   2.5501   39.913   2.0547 -3.065811 3.274860 
1 1 1   24    9   11 o   27.938   2.0380   8.1169   1.0765   11.140   1.5234   5.1022   1.5214   33.341   2.2846   22.536   3.3754 10.80512 4.075910 
1 1 1   24    9   12 o  226.587   1.2328  514.065   5.5864  513.323   7.8577  514.824   7.9436  226.423   1.7352  226.751   1.7516 -0.3279877 2.465573 
1 1 1   24    9   13 o   83.530   1.0356   69.764   1.7291   67.756   2.3946   71.952   2.4993   82.276   1.4552   84.784   1.4739 -2.507980 2.071237 
1 1 1   24    9   14 o  108.726   0.8759  118.298   1.9042  118.518   2.6675  118.068   2.7192  108.830   1.2255  108.622   1.2517 0.2081909 1.751768 
1 1 1   24    9   15 o   67.968   0.9996   46.199   1.3581   48.206   1.9505   44.312   1.8921   69.399   1.4053   66.536   1.4218 2.862579 1.999124 
1 1 1   24    9   16 o   72.285   0.9410   52.290   1.3604   52.781   1.9364   51.811   1.9115   72.620   1.3333   71.950   1.3284 0.6704788 1.882060 
1 1 1   24    9   17 o   60.085   1.0398   35.990   1.2469   33.661   1.6991   38.708   1.8356   57.987   1.4651   62.182   1.4760 -4.195374 2.079676 
1 1 1   24    9   18 o  109.689   0.8798  120.413   1.9302  120.022   2.7230  120.809   2.7365  109.510   1.2432  109.868   1.2453 -0.3582230 1.759700 
1 1 1   24    9   19 o   78.489   1.0008   61.578   1.5698   64.326   2.2743   59.078   2.1695   80.158   1.4186   76.819   1.4121 3.338631 2.001625 
1 1 1   24    9   20 f   20.953   2.5809   4.4952   1.0583   4.7481   1.5019   4.2457   1.4914   21.713   3.4584   20.192   3.8318 1.521444 5.161726 
1 1 1   24    9   21 o   19.510   2.7929   3.9801   1.0509   3.9639   1.5298   3.9947   1.4461   19.450   4.0647   19.570   3.8314 -0.1197109 5.585810 
1 1 1   24    9   22 o   32.960   1.6988   10.967   1.1126   9.6912   1.5911   12.189   1.5564   31.064   2.5611   34.855   2.2326 -3.791445 3.397624 
1 1 1   24    9   23 o   46.108   1.0710   21.292   0.9876   21.660   1.4017   20.930   1.3916   46.504   1.5071   45.712   1.5222 0.7918282 2.142017 
1 1 1   24    9   24 o  105.159   0.8608  110.697   1.8102  111.892   2.5736  109.527   2.5468  105.720   1.2172  104.597   1.2174 1.123009 1.721512 
1 1 1   24    9   25 o   17.663   2.3338   3.1977   0.8056   2.7666   1.1139   3.6704   1.1664   16.239   3.5285   19.087   3.0556 -2.848167 4.667644 
1 1 1   24    9   26 o   33.999   1.2090   11.598   0.8176   10.068   1.1405   13.217   1.1727   31.685   1.7998   36.313   1.6147 -4.628460 2.417931 
1 1 1   24    9   27 o   13.957   2.6520   2.0436   0.7547   2.0857   1.0259   1.9940   1.1143   14.088   3.6216   13.826   3.8752 0.2615452 5.304049 
1 1 1   24    9   28 o   76.036   0.7779   57.796   1.1789   56.818   1.5967   58.967   1.7481   75.334   1.0598   76.738   1.1390 -1.404259 1.555753 
1 1 1   24    9   29 o   41.582   0.9771   17.267   0.8111   16.322   1.1072   18.362   1.1916   40.358   1.3718   42.805   1.3919 -2.447014 1.954293 
1 1 1   24    9   30 o   47.071   0.8777   22.202   0.8255   22.310   1.1448   22.084   1.1915   47.192   1.2129   46.949   1.2690 0.2430496 1.755383 
1 1 1   24    9   31 o   42.250   0.8587   17.872   0.7249   17.602   1.0003   18.170   1.0520   41.917   1.1932   42.584   1.2352 -0.6670227 1.717432 
1 1 1   24    9   32 o   53.951   0.7245   29.154   0.7815   29.188   1.0898   29.117   1.1212   53.985   1.0093   53.918   1.0397 0.6787872E-01 1.449068 
1 1 1   24    9   33 o   52.035   0.6872   27.117   0.7148   27.055   0.9944   27.182   1.0281   51.975   0.9566   52.095   0.9868 -0.1196098 1.374368 
1 1 1   24    9   34 o   30.945   0.9935   9.5220   0.6079   9.0635   0.7940   10.172   0.9451   30.060   1.3207   31.831   1.4845 -1.771725 1.986964 
1 1 1   24    9   35 o   28.090   0.9893   7.9355   0.5545   8.5199   0.7818   7.3437   0.7867   29.137   1.3415   27.043   1.4545 2.094324 1.978656 
1 1 1   24    9   36 o   18.758   1.3564   3.5850   0.5026   4.1592   0.7033   2.9858   0.7185   20.324   1.7303   17.193   2.0894 3.131077 2.712884 
1 1 1   24    9   37 o   47.686   0.6170   22.782   0.5882   22.613   0.8197   22.961   0.8446   47.505   0.8628   47.868   0.8822 -0.3623581 1.233968 
1 1 1   24    9   38 f   44.712   0.6152   20.025   0.5500   19.558   0.7667   20.521   0.7893   44.175   0.8678   45.249   0.8722 -1.073566 1.230396 
1 1 1   24    9   39 o   77.878   0.5509   60.728   0.8575   59.696   1.1875   61.852   1.2396   77.189   0.7692   78.566   0.7889 -1.377419 1.101854 
1 1 1   24    9   40 o   9.2019   2.1395   0.8519   0.4488   0.7426   0.7469   0.9137   0.5616   9.0546   3.2426   9.3493   2.7919 -0.2946815 4.278921 
1 1 1   24    9   41 o   33.436   0.6283   11.198   0.4197   10.754   0.5766   11.699   0.6120   32.733   0.8807   34.138   0.8964 -1.405205 1.256673 
1 1 1   24    9   42 o   33.239   0.5937   11.095   0.3943   11.194   0.5470   10.987   0.5689   33.398   0.8189   33.081   0.8599 0.3166924 1.187415 
1 1 1   24    9   43 o   18.115   1.0307   3.3540   0.3626   3.4509   0.4646   3.2029   0.5800   18.484   1.2567   17.746   1.6340 0.7374916 2.061405 
1 1 1   24    9   44 o   6.9550   1.6776   0.3569   0.3095  -0.0169   0.4149   0.8262   0.4649   5.1429   2.2174   8.7671   2.5180 -3.624199 3.355115 
1 1 1   24    9   45 o   17.399   0.8227   3.0550   0.2859   2.8696   0.3941   3.2610   0.4155   16.842   1.1701   17.956   1.1570 -1.114252 1.645468 
1 1 1   24    9   46 o   7.1803   1.6759   0.5303   0.2815   0.4368   0.4253   0.6033   0.3756   6.8336   2.4469   7.5269   2.2907 -0.6933327 3.351770 
1 1 1   24    9   47 o   43.049   0.4347   18.634   0.3734   18.361   0.5445   18.876   0.5130   42.743   0.6370   43.354   0.5917 -0.6108665 0.8693497 
1 1 1   24    9   48 o   22.331   0.5727   5.0041   0.2543   4.7789   0.3392   5.2934   0.3844   21.768   0.7790   22.894   0.8395 -1.126074 1.145302 
1 1 1   24    9   49 o   23.981   0.5247   5.7925   0.2514   6.0992   0.3642   5.5133   0.3475   24.587   0.7407   23.375   0.7434 1.211361 1.049362 
1 1 1   24    9   50 o   14.495   0.6721   2.1402   0.1945   2.2035   0.2703   2.0723   0.2802   14.726   0.9177   14.264   0.9821 0.4615240 1.344119 
1 1 1   24    9   51 o   7.5212   1.2464   0.6414   0.1915   0.4212   0.2892   0.8134   0.2556   6.2313   2.0274   8.8112   1.4506 -2.579994 2.492891 
1 1 1   24    9   52 o   11.331   0.8461   1.3369   0.1901   1.1236   0.2637   1.5680   0.2744   10.359   1.2726   12.302   1.1153 -1.942439 1.692165 
1 1 1   24    9   53 o   12.431   0.6527   1.5856   0.1601   1.6205   0.2484   1.5608   0.2094   12.520   0.9921   12.342   0.8483 0.1784534 1.305308 
1 1 1   24    9   54 o   7.3405   1.0393   0.6004   0.1496   0.6853   0.2095   0.5122   0.2136   7.9978   1.3100   6.6831   1.6138 1.314720 2.078530 
1 1 1   24    9   55 o   3.9333   1.1705   0.0601   0.1603  -0.0356   0.2274   0.1548   0.2261   3.5304   1.5756   4.3362   1.7315 -0.8058119 2.341058 
1 1 1   24    9   56 o   12.698   0.5463   1.6679   0.1387   1.6449   0.1945   1.6918   0.1979   12.609   0.7714   12.787   0.7739 -0.1774654 1.092631 
1 1 1   24    9   57 o   15.384   0.4329   2.4245   0.1328   2.4409   0.1958   2.4106   0.1807   15.418   0.6349   15.350   0.5886 0.6797314E-01 0.8657359 
1 1 1   24    9   58 o   11.352   0.5238   1.3501   0.1186   1.2705   0.1706   1.4246   0.1649   11.004   0.7749   11.700   0.7049 -0.6954842 1.047586 
1 1 1   24    9   59 o   7.2445   0.6180   0.5660   0.0895   0.5338   0.1247   0.6001   0.1284   7.0240   0.8879   7.4650   0.8597 -0.4409595 1.235906 
1 1 1   24    9   60 o   2.7868   0.8478   0.0314   0.0859   0.0064   0.1228   0.0553   0.1203   2.6611   1.1754   2.9125   1.2221 -0.2513652 1.695618 
1 1 1   24    9   61 o   3.4364   0.8548   0.1323   0.0751   0.1817   0.1064   0.0834   0.1058   3.8637   1.2276   3.0091   1.1898 0.8546727 1.709574 
1 1 1   24    9   62 o   2.5127   0.7574   0.0170   0.0686  -0.0258   0.0958   0.0620   0.0984   2.2254   1.0066   2.8000   1.1321 -0.5746307 1.514881 
1 1 1   24    9   63 o   3.9552   0.6809   0.1733   0.0608   0.0649   0.0837   0.2942   0.0884   2.7161   1.0628   5.1943   0.8513 -2.478199 1.361704 
1 1 1   24    9   64 o   7.6327   0.2483   0.5705   0.0370   0.5023   0.0464   0.6882   0.0611   7.0400   0.3299   8.2255   0.3712 -1.185496 0.4966272 
1 1 1   24    9   65 o   3.2418   0.7096   0.1197   0.0508   0.1052   0.0700   0.1359   0.0738   3.0586   0.9974   3.4250   1.0095 -0.3663714 1.419130 
1 1 1   24    9   66 o   2.5485   0.6895   0.0553   0.0497   0.0806   0.0730   0.0334   0.0678   2.7981   1.0128   2.2990   0.9359 0.4990513 1.379030 
1 1 1   24    9   67 o   4.7828   0.3957   0.2378   0.0378   0.2397   0.0519   0.2357   0.0551   4.8095   0.5398   4.7561   0.5788 0.5342484E-01 0.7914689 
1 1 1   24    9   68 o   3.0433   0.6125   0.1045   0.0392   0.1152   0.0551   0.0934   0.0559   3.1952   0.8476   2.8913   0.8845 0.3038654 1.225053 
1 1 1   24   10    0 o   5.9964   2.9152  -0.8914   1.5273  -0.8914   1.5273  -0.8914   1.5273   5.9964   4.1228   5.9964   4.1228 0.000000 0.000000 
1 1 1   24   10    1 o   48.086   1.3492   23.239   1.2901   24.031   1.7513   22.299   1.9077   48.990   1.7874   47.183   2.0216 1.806889 2.698458 
1 1 1   24   10    2 o  105.981   0.9395  112.493   1.9883  114.289   2.7503  110.526   2.8778  106.870   1.2867  105.091   1.3692 1.778748 1.878952 
1 1 1   24   10    3 o   70.752   0.9883   50.044   1.3975   52.599   2.0112   47.659   1.9433   72.497   1.3871   69.008   1.4080 3.488831 1.976503 
1 1 1   24   10    4 o   94.702   0.9139   89.749   1.7309   90.139   2.4435   89.356   2.4522   94.909   1.2873   94.496   1.2975 0.4137726 1.827719 
1 1 1   24   10    5 o   36.956   1.5523   13.674   1.1466   13.000   1.5988   14.388   1.6453   36.018   2.2194   37.894   2.1709 -1.875309 3.104604 
1 1 1   24   10    6 o  130.311   0.9227  169.877   2.4042  167.179   3.3602  172.707   3.4415  129.251   1.2999  131.370   1.3098 -2.119095 1.845359 
1 1 1   24   10    7 o   64.709   1.0150   41.910   1.3134   41.932   1.8448   41.888   1.8703   64.727   1.4251   64.692   1.4456 0.3499603E-01 2.029922 
1 1 1   24   10    8 o  104.576   0.8865  109.438   1.8540  109.517   2.6034  109.357   2.6410  104.615   1.2443  104.538   1.2632 0.7716370E-01 1.773088 
1 1 1   24   10    9 o   61.326   1.0556   37.464   1.2914   40.274   1.9118   35.106   1.7513   63.430   1.5070   59.222   1.4786 4.207817 2.111260 
1 1 1   24   10   10 o   92.627   0.9533   85.866   1.7639   85.896   2.5568   85.839   2.4366   92.640   1.3800   92.613   1.3155 0.2726746E-01 1.906533 
1 1 1   24   10   11 o  159.568   0.9858  254.835   3.1457  254.145   4.4085  255.550   4.4899  159.349   1.3833  159.786   1.4050 -0.4375000 1.971656 
1 1 1   24   10   12 o   13.005   3.0174   1.5363   0.9680   2.4239   1.3357   0.5545   1.4047   15.274   4.2303   10.735   4.3038 4.539195 6.034744 
1 1 1   24   10   13 o   90.840   0.8715   82.636   1.5816   83.923   2.1958   81.248   2.2799   91.577   1.1989   90.102   1.2652 1.475311 1.742998 
1 1 1   24   10   14 o   64.793   0.9390   42.022   1.2167   42.190   1.7080   41.849   1.7336   64.925   1.3153   64.661   1.3406 0.2641678 1.878091 
1 1 1   24   10   15 f   93.253   0.8333   87.028   1.5540   87.136   2.1810   86.916   2.2146   93.312   1.1687   93.193   1.1882 0.1191025 1.666595 
1 1 1   24   10   16 o   51.289   1.0330   26.359   1.0588   27.308   1.4879   25.385   1.5071   52.227   1.4245   50.351   1.4966 1.875225 2.066101 
1 1 1   24   10   17 o   51.297   1.1291   26.346   1.1580   27.364   1.6518   25.362   1.6238   52.272   1.5800   50.322   1.6134 1.949699 2.258204 
1 1 1   24   10   18 o   50.251   1.1794   25.305   1.1838   25.095   1.7143   25.496   1.6366   50.050   1.7126   50.452   1.6219 -0.4024544 2.358707 
1 1 1   24   10   19 o   20.968   2.4129   4.4924   0.9851   5.0703   1.4183   3.9539   1.3692   22.445   3.1596   19.491   3.6476 2.954372 4.825743 
1 1 1   24   10   20 f   54.068   1.1977   29.760   1.2659   26.766   1.9530   31.928   1.6624   51.673   1.8898   56.464   1.4721 -4.790325 2.395447 
1 1 1   24   10   21 o  145.442   1.0524  211.851   3.0609  213.160   4.3698  210.590   4.2890  145.882   1.4977  145.003   1.4789 0.8789520 2.104850 
1 1 1   24   10   22 o   9.1233   2.8497  -0.4363   1.0198  -0.4148   1.4109  -0.4597   1.4756   9.0414   3.9903   9.2053   4.0694 -0.1639843 5.699356 
1 1 1   24   10   23 o   39.417   1.4069   15.455   1.1039   14.243   1.4762   16.993   1.6626   37.681   1.9589   41.153   2.0200 -3.472992 2.813819 
1 1 1   24   10   24 o   81.837   0.8904   67.069   1.4557   67.100   2.0102   67.035   2.1107   81.860   1.2278   81.815   1.2900 0.4521179E-01 1.780881 
1 1 1   24   10   25 o   43.981   1.0631   19.593   0.9239   21.161   1.2473   17.687   1.3751   45.960   1.3570   42.002   1.6369 3.958015 2.126224 
1 1 1   24   10   26 o   66.509   0.8085   44.336   1.0743   46.385   1.5131   42.252   1.5255   68.063   1.1116   64.955   1.1743 3.108398 1.616965 
1 1 1   24   10   27 o   28.757   1.2442   8.3002   0.7148   8.3382   0.9894   8.2588   1.0340   28.829   1.7159   28.686   1.8022 0.1424484 2.488449 
1 1 1   24   10   28 o   34.748   1.0033   12.115   0.6965   12.595   0.9774   11.621   0.9928   35.449   1.3786   34.047   1.4580 1.402611 2.006552 
1 1 1   24   10   29 o   30.047   1.0897   9.0294   0.6537   8.3235   0.8996   9.8190   0.9515   28.806   1.5615   31.289   1.5204 -2.483339 2.179429 
1 1 1   24   10   30 o   77.495   0.6858   60.089   1.0613   60.941   1.5487   59.335   1.4572   78.009   0.9927   76.980   0.9465 1.029266 1.371560 
1 1 1   24   10   31 o   24.979   1.2232   6.2753   0.6090   6.9436   0.8689   5.6297   0.8539   26.293   1.6523   23.665   1.8041 2.627869 2.446380 
1 1 1   24   10   32 o   14.015   2.0219   2.0658   0.5477   2.1706   0.7654   1.9558   0.7841   14.408   2.7544   13.622   2.9608 0.7858658 4.043887 
1 1 1   24   10   33 o   43.722   0.7393   19.152   0.6464   19.501   0.9215   18.814   0.9070   44.115   1.0444   43.330   1.0466 0.7843323 1.478570 
1 1 1   24   10   34 o   59.956   0.6393   36.010   0.7622   35.998   1.0243   36.025   1.1409   59.951   0.8543   59.962   0.9513 -0.1085663E-01 1.278597 
1 1 1   24   10   35 o   55.993   0.6276   31.413   0.7023   31.352   0.9734   31.479   1.0142   55.939   0.8701   56.048   0.9048 -0.1085243 1.255255 
1 1 1   24   10   36 o   44.598   0.6290   19.962   0.5600   20.505   0.7761   19.372   0.8088   45.234   0.8579   43.961   0.9199 1.273888 1.257904 
1 1 1   24   10   37 o   18.361   1.1810   3.3841   0.4322   3.0157   0.5908   3.8081   0.6338   17.288   1.7087   19.435   1.6307 -2.146660 2.361967 
1 1 1   24   10   38 o   36.666   0.6386   13.479   0.4678   13.410   0.6460   13.555   0.6783   36.569   0.8832   36.762   0.9226 -0.1923637 1.277184 
1 1 1   24   10   39 o   21.096   0.9365   4.4839   0.3951   4.4087   0.5572   4.5600   0.5603   20.917   1.3319   21.275   1.3168 -0.3575878 1.872957 
1 1 1   24   10   40 o   15.949   1.1710   2.5918   0.3682   2.0683   0.5141   3.1429   0.5275   14.267   1.8019   17.631   1.4960 -3.363544 2.341945 
1 1 1   24   10   41 o   25.679   0.7132   6.6316   0.3663   6.5626   0.5148   6.7023   0.5213   25.544   1.0077   25.814   1.0096 -0.2700462 1.426475 
1 1 1   24   10   42 o   7.7218   1.7576   0.6106   0.3111   0.7033   0.4262   0.5048   0.4551   8.1594   2.4313   7.2842   2.5388 0.8751979 3.515243 
1 1 1   24   10   43 o   7.8278   1.6173   0.6385   0.2933   0.9706   0.4011   0.2570   0.4300   9.5020   2.1592   6.1536   2.4083 3.348391 3.234503 
1 1 1   24   10   44 o   21.717   0.7069   4.7839   0.3031   4.9360   0.4017   4.5828   0.4618   22.137   0.9073   21.297   1.0842 0.8396797 1.413740 
1 1 1   24   10   45 o   18.074   0.7095   3.2861   0.2558   2.9935   0.3497   3.6231   0.3752   17.209   1.0160   18.938   0.9907 -1.728498 1.419020 
1 1 1   24   10   46 o   7.3987   1.4207   0.5907   0.2321   0.8783   0.3230   0.2834   0.3338   9.0274   1.8528   5.7700   2.1544 3.257362 2.841472 
1 1 1   24   10   47 o   5.1386   1.4213   0.1716   0.2182   0.2880   0.2972   0.0355   0.3214   5.6229   2.0422   4.6543   1.9774 0.9685349 2.842615 
1 1 1   24   10   48 o   10.189   1.2324   1.0751   0.2424   1.3651   0.3782   0.8730   0.3157   11.424   1.6551   8.9538   1.8264 2.470511 2.464784 
1 1 1   24   10   49 o   9.2938   1.1306   0.8995   0.2003   0.6123   0.2646   1.2852   0.3066   7.4545   1.7936   11.133   1.3768 -3.678595 2.261107 
1 1 1   24   10   50 o   14.761   0.6527   2.2238   0.1918   2.2414   0.2595   2.2026   0.2846   14.840   0.8744   14.682   0.9693 0.1580963 1.305408 
1 1 1   24   10   51 o   16.993   0.5856   2.9392   0.1984   3.0310   0.2939   2.8623   0.2689   17.225   0.8531   16.760   0.8023 0.4657097 1.171104 
1 1 1   24   10   52 o   16.378   0.5705   2.7431   0.1869   2.7165   0.2642   2.7697   0.2643   16.297   0.8107   16.459   0.8028 -0.1624527 1.140918 
1 1 1   24   10   53 o   12.528   0.6109   1.6099   0.1525   1.8116   0.2244   1.4367   0.2079   13.262   0.8460   11.795   0.8814 1.466422 1.221714 
1 1 1   24   10   54 o   5.5772   1.1378   0.3621   0.1350   0.3072   0.1913   0.4167   0.1905   5.1689   1.6460   5.9856   1.5712 -0.8166680 2.275550 
1 1 1   24   10   55 o   5.6167   0.9832   0.3609   0.1106   0.2974   0.1518   0.4327   0.1613   5.0710   1.4335   6.1624   1.3462 -1.091374 1.966497 
1 1 1   24   10   56 o   4.3832   1.1039   0.2124   0.1223   0.2345   0.1731   0.1904   0.1728   4.5348   1.5671   4.2315   1.5551 0.3032408 2.207771 
1 1 1   24   10   57 o   6.0604   0.8824   0.4247   0.1034   0.4594   0.1468   0.3906   0.1457   6.3422   1.2010   5.7787   1.2931 0.5635161 1.764829 
1 1 1   24   10   58 o   4.2790   0.9522   0.2221   0.0918   0.1850   0.1293   0.2599   0.1305   3.9529   1.3555   4.6051   1.3376 -0.6521873 1.904400 
1 1 1   24   10   59 o   2.8131   0.8522   0.0365   0.0858   0.0195   0.1212   0.0536   0.1215   2.7151   1.1848   2.9111   1.2253 -0.1959977 1.704437 
1 1 1   24   10   60 o   2.6849   0.8097   0.0260   0.0785   0.0708   0.1103  -0.0198   0.1116   2.9447   1.1956   2.4251   1.0923 0.5196090 1.619440 
1 1 1   24   10   61 o   3.2630   0.8240   0.1171   0.0690   0.0876   0.0969   0.1474   0.0982   2.9898   1.1490   3.5361   1.1813 -0.5462596 1.647934 
1 1 1   24   10   62 o   2.2802   0.7142  -0.0091   0.0651   0.0138   0.0911  -0.0329   0.0931   2.4023   1.0375   2.1582   0.9818 0.2441001 1.428388 
1 1 1   24   10   63 o   3.6713   0.7563   0.1593   0.0592   0.1766   0.0822   0.1406   0.0854   3.8772   1.0388   3.4654   1.0996 0.4118679 1.512638 
1 1 1   24   10   64 o   2.2993   0.6986   0.0121   0.0581   0.0282   0.0825  -0.0037   0.0817   2.4117   1.0121   2.1869   0.9634 0.2247436 1.397261 
1 1 1   24   10   65 o   2.2560   0.6747   0.0158   0.0533  -0.0086   0.0750   0.0406   0.0757   2.0715   0.9164   2.4405   0.9905 -0.3690498 1.349402 
1 1 1   24   10   66 o   2.3885   0.6713   0.0431   0.0479   0.0377   0.0659   0.0490   0.0696   2.3188   0.9313   2.4582   0.9670 -0.1394308 1.342543 
1 1 1   24   10   67 o   2.3912   0.6285   0.0445   0.0429   0.0885   0.0616   0.0031   0.0597   2.8392   0.9356   1.9433   0.8395 0.8959526 1.256993 
1 1 1   24   11    0 o   30.970   1.7426   9.7857   1.5075   9.7857   1.5075   9.7857   1.5075   30.970   2.4643   30.970   2.4643 0.000000 0.000000 
1 1 1   24   11    1 o   63.776   1.0036   40.717   1.2800   41.422   1.8075   40.006   1.8129   64.331   1.4048   63.221   1.4338 1.110249 2.007276 
1 1 1   24   11    2 o   27.393   2.2507   7.3648   1.1851   6.9449   1.4658   8.1573   2.0138   26.306   2.7861   28.479   3.5356 -2.173004 4.501412 
1 1 1   24   11    3 o   80.824   0.9063   65.363   1.4648   64.527   2.0542   66.228   2.0894   80.298   1.2791   81.349   1.2842 -1.051407 1.812542 
1 1 1   24   11    4 o  154.524   0.9704  238.898   2.9982  242.874   4.2987  235.132   4.1838  155.775   1.3798  153.273   1.3648 2.501480 1.940755 
1 1 1   24   11    5 o   32.026   1.6394   10.311   1.0442   11.642   1.4844   9.0071   1.4692   34.082   2.1778   29.969   2.4511 4.112844 3.278822 
1 1 1   24   11    6 o   45.311   1.2501   20.514   1.1311   18.975   1.5615   22.212   1.6406   43.526   1.7937   47.096   1.7418 -3.569199 2.500255 
1 1 1   24   11    7 o   88.112   0.8693   77.659   1.5316   75.975   2.1376   79.435   2.1955   87.132   1.2267   89.093   1.2321 -1.961708 1.738629 
1 1 1   24   11    8 o  153.976   1.0011  237.370   3.0750  236.694   4.5102  237.958   4.2033  153.765   1.4666  154.187   1.3631 -0.4213715 2.002190 
1 1 1   24   11    9 o   58.377   1.1445   34.030   1.3335   32.722   1.8169   35.557   1.9633   57.166   1.5891   59.588   1.6474 -2.421932 2.288934 
1 1 1   24   11   10 o  144.380   1.0747  208.581   3.1008  211.910   4.4889  205.542   4.2885  145.479   1.5428  143.281   1.4965 2.197479 2.149373 
1 1 1   24   11   11 o  146.304   0.9238  214.249   2.7029  214.185   3.7990  214.314   3.8463  146.283   1.2985  146.325   1.3143 -0.4232788E-01 1.847574 
1 1 1   24   11   12 o   55.090   1.0870   30.415   1.1953   30.814   1.6461   29.970   1.7385   55.475   1.4836   54.705   1.5890 0.7704277 2.173937 
1 1 1   24   11   13 o   71.281   0.9180   50.864   1.3086   50.075   1.8516   51.652   1.8498   70.728   1.3089   71.834   1.2875 -1.106056 1.836034 
1 1 1   24   11   14 o   70.951   0.9696   50.388   1.3757   49.305   1.9313   51.504   1.9600   70.177   1.3760   71.725   1.3663 -1.548462 1.939151 
1 1 1   24   11   15 o   26.459   1.8728   7.0609   0.9856   7.8675   1.3890   6.2428   1.3988   27.995   2.4809   24.924   2.8062 3.070986 3.745586 
1 1 1   24   11   16 o   50.825   1.1146   25.843   1.1321   26.639   1.6411   25.121   1.5637   51.570   1.5912   50.081   1.5612 1.489059 2.229142 
1 1 1   24   11   17 o   48.972   1.1504   23.944   1.1211   23.248   1.5029   24.818   1.6834   48.175   1.5598   49.769   1.6913 -1.593559 2.300705 
1 1 1   24   11   18 o   66.992   0.9512   44.910   1.2666   44.687   1.6973   45.191   1.9026   66.809   1.2703   67.175   1.4162 -0.3658829 1.902400 
1 1 1   24   11   19 o   71.655   0.9215   51.438   1.3171   51.787   1.8017   51.036   1.9303   71.920   1.2526   71.390   1.3519 0.5305557 1.842992 
1 1 1   24   11   20 o   93.697   0.8771   87.847   1.6391   87.196   2.2330   88.608   2.4136   93.325   1.1964   94.069   1.2829 -0.7443619 1.754158 
1 1 1   24   11   21 o   31.976   1.4397   10.252   0.9203   9.8767   1.2799   10.653   1.3242   31.371   2.0399   32.581   2.0321 -1.210274 2.879339 
1 1 1   24   11   22 o   46.318   1.0752   21.484   0.9955   21.020   1.3820   21.984   1.4353   45.800   1.5087   46.836   1.5323 -1.036415 2.150368 
1 1 1   24   11   23 o   10.624   2.7353   0.8885   0.7755   1.3372   1.0809   0.4126   1.1133   11.781   3.9195   9.4677   3.8165 2.313568 5.470681 
1 1 1   24   11   24 o   10.954   2.7044   1.0845   0.7259   1.0633   0.9653   1.1122   1.1013   10.736   3.7016   11.172   3.9439 -0.4357710 5.408865 
1 1 1   24   11   25 o   73.496   0.7739   54.083   1.1374   53.626   1.5953   54.557   1.6223   73.180   1.0899   73.812   1.0989 -0.6317291 1.547769 
1 1 1   24   11   26 o   81.810   0.7549   67.024   1.2351   67.381   1.7376   66.658   1.7559   82.031   1.0591   81.588   1.0761 0.4430771 1.509869 
1 1 1   24   11   27 o   66.196   0.7636   43.885   1.0109   43.415   1.4272   44.358   1.4322   65.840   1.0838   66.552   1.0760 -0.7118301 1.527208 
1 1 1   24   11   28 o   29.753   1.0941   8.8948   0.6502   9.1921   0.9063   8.5795   0.9333   30.270   1.4970   29.237   1.5961 1.032513 2.188234 
1 1 1   24   11   29 o   60.648   0.6800   36.837   0.8247   37.594   1.1688   36.086   1.1639   61.269   0.9538   60.026   0.9695 1.243366 1.360028 
1 1 1   24   11   30 o   45.994   0.7615   21.199   0.7003   21.116   1.0014   21.278   0.9797   45.905   1.0907   46.083   1.0630 -0.1779366 1.523021 
1 1 1   24   11   31 o   26.212   1.0648   6.8724   0.5570   6.4848   0.7581   7.3271   0.8211   25.413   1.4916   27.011   1.5200 -1.598040 2.129597 
1 1 1   24   11   32 o   77.156   0.6261   59.602   0.9660   60.831   1.3848   58.437   1.3482   77.930   0.8885   76.382   0.8825 1.548195 1.252280 
1 1 1   24   11   33 o   30.369   0.8959   9.3310   0.5382   9.8419   0.7224   8.6936   0.8068   31.321   1.1532   29.418   1.3714 1.903574 1.791788 
1 1 1   24   11   34 o   13.417   1.8109   1.9163   0.4689   2.3172   0.6417   1.4571   0.6868   15.129   2.1208   11.706   2.9360 3.422769 3.621883 
1 1 1   24   11   35 o   39.298   0.6893   15.425   0.5367   15.054   0.7082   15.927   0.8227   38.751   0.9138   39.844   1.0323 -1.093613 1.378689 
1 1 1   24   11   36 o   46.170   0.5837   21.373   0.5387   21.730   0.7542   21.001   0.7698   46.565   0.8099   45.774   0.8409 0.7912598 1.167439 
1 1 1   24   11   37 o   21.131   0.9539   4.4847   0.4018   4.3528   0.5434   4.6438   0.5968   20.794   1.3066   21.468   1.3900 -0.6743584 1.907743 
1 1 1   24   11   38 o   37.008   0.5856   13.670   0.4321   12.914   0.5831   14.592   0.6434   35.880   0.8126   38.136   0.8435 -2.255219 1.171236 
1 1 1   24   11   39 o   21.130   1.0051   4.4575   0.4156   4.7700   0.6695   4.2616   0.5300   21.706   1.5422   20.554   1.2894 1.151213 2.010223 
1 1 1   24   11   40 o   11.115   1.5038   1.2895   0.3272   1.1332   0.4536   1.4591   0.4725   10.293   2.2648   11.937   1.9790 -1.644420 3.007575 
1 1 1   24   11   41 o   20.891   0.7689   4.3996   0.3212   4.3114   0.4487   4.4923   0.4600   20.677   1.0850   21.105   1.0898 -0.4284363 1.537831 
1 1 1   24   11   42 o   5.6428   1.6600   0.0078   0.3062  -0.1794   0.3816   0.3464   0.5132   4.4619   2.0143   6.8237   2.6391 -2.361815 3.319975 
1 1 1   24   11   43 o   6.8944   1.5536   0.4677   0.2628   0.7363   0.3590   0.1571   0.3859   8.2526   2.1526   5.5362   2.2407 2.716387 3.107199 
1 1 1   24   11   44 o   9.6063   1.3789   0.9885   0.2538   0.9625   0.3344   1.0238   0.3896   9.4921   1.8269   9.7204   2.0659 -0.2282667 2.757786 
1 1 1   24   11   45 o   5.3958   1.4614   0.2049   0.2292   0.3509   0.3164   0.0439   0.3323   6.0261   2.1152   4.7655   2.0170 1.260581 2.922780 
1 1 1   24   11   46 o   10.888   0.9908   1.2114   0.2143   1.0307   0.2912   1.4251   0.3166   9.9960   1.4565   11.781   1.3437 -1.784781 1.981647 
1 1 1   24   11   47 o   13.523   0.7513   1.8579   0.2028   1.7605   0.2760   1.9721   0.2989   13.143   1.0501   13.904   1.0749 -0.7610369 1.502652 
1 1 1   24   11   48 o   18.555   0.5236   3.4804   0.1938   3.4778   0.2650   3.4835   0.2842   18.554   0.7141   18.556   0.7658 -0.1190186E-02 1.047125 
1 1 1   24   11   49 o   5.5984   1.4050   0.2603   0.2128   0.5259   0.3150   0.0372   0.2887   6.8302   2.1015   4.3666   1.8653 2.463587 2.809920 
1 1 1   24   11   50 o   16.608   0.6752   2.8547   0.2184   2.9301   0.2811   2.7400   0.3468   16.941   0.8295   16.274   1.0656 0.6669750 1.350365 
1 1 1   24   11   51 o   13.078   0.7219   1.7668   0.1882   1.8559   0.2798   1.6933   0.2543   13.365   1.0468   12.790   0.9942 0.5754147 1.443705 
1 1 1   24   11   52 o   7.8278   1.0060   0.6736   0.1540   0.7278   0.2211   0.6225   0.2147   8.2180   1.3454   7.4375   1.4961 0.7804990 2.012047 
1 1 1   24   11   53 o   7.2323   0.9532   0.5824   0.1342   0.5114   0.1922   0.6499   0.1875   6.6835   1.4776   7.7811   1.2046 -1.097606 1.906445 
1 1 1   24   11   54 o   4.9377   1.0528   0.2827   0.1126   0.2683   0.1604   0.2967   0.1582   4.8215   1.5028   5.0539   1.4747 -0.2323871 2.105536 
1 1 1   24   11   55 o   3.8693   1.0119   0.1507   0.1033   0.1408   0.1395   0.1628   0.1537   3.7620   1.3949   3.9766   1.4664 -0.2145994 2.023859 
1 1 1   24   11   56 o   3.0141   0.8308   0.0350   0.0797  -0.0633   0.1064   0.1606   0.1203   2.2252   1.0258   3.8030   1.3072 -1.577867 1.661599 
1 1 1   24   11   57 o   8.4094   0.5463   0.7417   0.0912   0.6282   0.1223   0.8839   0.1368   7.6780   0.7962   9.1407   0.7482 -1.462722 1.092588 
1 1 1   24   11   58 o   2.9164   0.8682   0.0538   0.0863   0.0481   0.1213   0.0596   0.1228   2.8767   1.2182   2.9561   1.2373 -0.7937503E-01 1.736387 
1 1 1   24   11   59 o   2.9134   0.8431   0.0529   0.0811   0.1190   0.1174  -0.0074   0.1122   3.3337   1.2694   2.4930   1.1099 0.8407290 1.686217 
1 1 1   24   11   60 o   2.6079   0.7948   0.0231   0.0753   0.0220   0.1064   0.0241   0.1067   2.6004   1.1219   2.6154   1.1260 -0.1503611E-01 1.589549 
1 1 1   24   11   61 o   5.3516   0.6053   0.3143   0.0626   0.2563   0.0856   0.3806   0.0916   4.7496   0.9346   5.9536   0.7693 -1.203989 1.210510 
1 1 1   24   11   62 o   3.5611   0.7702   0.1453   0.0627   0.0895   0.0871   0.2055   0.0904   2.9572   1.1010   4.1650   1.0774 -1.207799 1.540397 
1 1 1   24   11   63 o   2.0843   0.6632  -0.0280   0.0591  -0.0648   0.0837   0.0084   0.0834   1.8851   0.8833   2.2836   0.9894 -0.3985723 1.326346 
1 1 1   24   11   64 o   4.7792   0.4904   0.2422   0.0468   0.2494   0.0660   0.2349   0.0665   4.8562   0.6793   4.7022   0.7074 0.1539268 0.9807718 
1 1 1   24   11   65 o   2.1896   0.6424   0.0207   0.0470  -0.0048   0.0672   0.0451   0.0659   1.9918   0.8755   2.3873   0.9403 -0.3954461 1.284777 
1 1 1   24   11   66 o   3.6573   0.5203   0.1460   0.0373   0.1093   0.0520   0.1849   0.0535   3.1204   0.8218   4.1942   0.6382 -1.073861 1.040512 
1 1 1   24   12    0 o   58.495   0.9909   34.294   1.6373   34.294   1.6373   34.294   1.6373   58.495   1.4013   58.495   1.4013 0.000000 0.000000 
1 1 1   24   12    1 o   92.293   0.8909   85.392   1.6407   87.664   2.2641   82.880   2.3808   93.591   1.2096   90.995   1.3082 2.596085 1.781701 
1 1 1   24   12    2 o  121.255   0.8717  147.006   2.1128  151.529   3.0515  142.840   2.9283  123.045   1.2400  119.466   1.2256 3.578697 1.743450 
1 1 1   24   12    3 o   49.068   1.1110   24.109   1.0902   23.757   1.5374   24.465   1.5463   48.707   1.5782   49.428   1.5642 -0.7209549 2.222026 
1 1 1   24   12    4 o   74.198   0.8895   55.102   1.3199   55.895   1.8710   54.316   1.8623   74.730   1.2519   73.666   1.2640 1.063744 1.779016 
1 1 1   24   12    5 f   44.395   1.1676   19.747   1.0362   19.976   1.4479   19.507   1.4835   44.660   1.6210   44.131   1.6808 0.5297318 2.335145 
1 1 1   24   12    6 o   12.194   3.0650   1.2940   0.9421   1.3294   1.3210   1.2573   1.3439   12.256   4.3200   12.131   4.3491 0.1251373 6.130009 
1 1 1   24   12    7 o   23.997   2.0429   5.7907   0.9793   5.6983   1.4127   5.8763   1.3588   23.809   2.9667   24.184   2.8093 -0.3755417 4.085712 
1 1 1   24   12    8 o  134.902   0.9565  182.025   2.5774  185.346   3.7522  179.058   3.5466  136.064   1.3788  133.741   1.3259 2.322144 1.912910 
1 1 1   24   12    9 o  128.395   0.9371  164.903   2.4041  167.768   3.4895  162.315   3.3168  129.453   1.3478  127.336   1.3024 2.116264 1.874237 
1 1 1   24   12   10 o   65.287   1.0081   42.847   1.3056   41.238   1.9553   44.142   1.7539   64.170   1.5235   66.403   1.3206 -2.233162 2.016214 
1 1 1   24   12   11 o   85.575   0.9998   73.184   1.7074   71.334   2.3261   75.345   2.5140   84.408   1.3779   86.743   1.4491 -2.335037 1.999629 
1 1 1   24   12   12 o  113.406   0.9431  128.749   2.1390  127.550   3.0060  129.979   3.0444  112.871   1.3316  113.940   1.3360 -1.068947 1.886238 
1 1 1   24   12   13 o   9.7997   2.9257   0.0724   0.9758  -0.0872   1.2927   0.2839   1.4879   9.1419   3.9273   10.458   4.3376 -1.315646 5.851350 
1 1 1   24   12   14 o   41.450   1.4085   17.563   1.1327   18.827   1.4679   15.702   1.7811   43.346   1.6932   39.554   2.2515 3.791447 2.817081 
1 1 1   24   12   15 o  128.829   0.9683  166.048   2.4889  164.071   3.3935  168.348   3.6614  128.006   1.3255  129.652   1.4120 -1.646332 1.936695 
1 1 1   24   12   16 o   77.824   0.9054   60.650   1.4066   60.737   1.9321   60.552   2.0518   77.887   1.2403   77.762   1.3193 0.1247864 1.810746 
1 1 1   24   12   17 o   24.678   1.9039   6.2110   0.9238   6.7152   1.2321   5.5637   1.3961   25.853   2.3829   23.502   2.9701 2.351084 3.807803 
1 1 1   24   12   18 o  134.387   0.8767  180.827   2.3559  180.062   3.2988  181.623   3.3657  134.099   1.2300  134.676   1.2495 -0.5771484 1.753348 
1 1 1   24   12   19 o   62.088   0.8106   38.567   1.0056   37.990   1.3879   39.206   1.4591   61.600   1.1265   62.575   1.1659 -0.9759293 1.621197 
1 1 1   24   12   20 o   34.209   1.1519   11.728   0.7877   11.581   1.0938   11.886   1.1353   33.987   1.6091   34.430   1.6487 -0.4425011 2.303728 
1 1 1   24   12   21 o   52.309   0.8248   27.407   0.8626   27.699   1.2098   27.104   1.2303   52.594   1.1501   52.023   1.1825 0.5704575 1.649531 
1 1 1   24   12   22 o   90.910   0.7191   82.747   1.3073   83.143   1.8368   82.340   1.8611   91.132   1.0078   90.689   1.0261 0.4430618 1.438230 
1 1 1   24   12   23 o   59.964   0.7785   36.009   0.9333   35.975   1.3391   36.041   1.3014   59.935   1.1171   59.993   1.0846 -0.5791092E-01 1.557000 
1 1 1   24   12   24 o   88.158   0.8503   77.789   1.4950   78.727   2.2041   76.989   2.0345   88.644   1.2432   87.671   1.1603 0.9731750 1.700568 
1 1 1   24   12   25 o   36.006   1.0431   13.012   0.7488   11.716   1.0496   14.355   1.0686   34.174   1.5356   37.838   1.4121 -3.663815 2.086210 
1 1 1   24   12   26 o   42.771   0.8830   18.320   0.7549   17.529   1.0519   19.161   1.0841   41.819   1.2577   43.723   1.2397 -1.904240 1.765949 
1 1 1   24   12   27 o   51.424   0.8397   26.351   0.8606   24.720   1.1594   28.352   1.2844   49.664   1.1672   53.184   1.2075 -3.520153 1.679440 
1 1 1   24   12   28 o   48.237   0.8122   23.324   0.7834   23.761   1.1061   22.885   1.1097   48.692   1.1358   47.782   1.1612 0.9093475 1.624331 
1 1 1   24   12   29 o   18.766   1.7036   3.5609   0.6387   3.3579   0.9001   3.7668   0.9064   18.222   2.4699   19.310   2.3470 -1.088190 3.407166 
1 1 1   24   12   30 o   23.790   1.1902   5.6922   0.5662   5.5411   0.7958   5.8471   0.8058   23.469   1.6955   24.110   1.6710 -0.6413422 2.380491 
1 1 1   24   12   31 o   49.438   0.6619   24.470   0.6533   24.129   0.8942   24.860   0.9568   49.072   0.9111   49.804   0.9605 -0.7321243 1.323881 
1 1 1   24   12   32 o   8.8223   2.2169   0.6862   0.4948   0.5288   0.6902   0.8527   0.7097   8.2432   3.0938   9.4014   3.1761 -1.158159 4.433867 
1 1 1   24   12   33 o   14.094   1.6988   2.0610   0.4635   2.1312   0.6209   1.9727   0.6964   14.501   2.1411   13.688   2.6382 0.8131523 3.397665 
1 1 1   24   12   34 o   22.298   0.9806   4.9717   0.4355   4.6865   0.5839   5.3292   0.6536   21.585   1.3525   23.011   1.4203 -1.425774 1.961250 
1 1 1   24   12   35 o   20.672   1.0086   4.3128   0.4140   4.3692   0.5554   4.2421   0.6210   20.834   1.3330   20.510   1.5141 0.3247719 2.017220 
1 1 1   24   12   36 o   39.742   0.5928   15.850   0.4701   15.934   0.6437   15.754   0.6880   39.860   0.8075   39.624   0.8682 0.2352753 1.185659 
1 1 1   24   12   37 o   20.393   0.9134   4.1776   0.3714   4.0030   0.5021   4.3886   0.5519   19.928   1.2598   20.858   1.3229 -0.9293556 1.826821 
1 1 1   24   12   38 o   18.169   1.1363   3.4122   0.3974   3.0980   0.6396   3.6099   0.5073   17.435   1.8342   18.903   1.3418 -1.467909 2.272572 
1 1 1   24   12   39 o   42.775   0.4966   18.359   0.4244   19.531   0.6043   17.219   0.5960   44.125   0.6848   41.425   0.7194 2.700577 0.9932420 
1 1 1   24   12   40 o   19.317   0.7812   3.7677   0.2989   3.7761   0.3966   3.7566   0.4548   19.354   1.0245   19.279   1.1796 0.7529640E-01 1.562370 
1 1 1   24   12   41 o   19.651   0.8342   3.9808   0.3128   4.1739   0.3936   3.6499   0.5153   20.348   0.9672   18.954   1.3593 1.393988 1.668339 
1 1 1   24   12   42 o   15.520   0.8580   2.4434   0.2659   2.4307   0.3655   2.4577   0.3876   15.483   1.1803   15.557   1.2456 -0.7374191E-01 1.716010 
1 1 1   24   12   43 o   7.8208   1.4799   0.6620   0.2351   0.6200   0.3154   0.7144   0.3526   7.5562   2.0396   8.0855   2.1450 -0.5293269 2.959865 
1 1 1   24   12   44 o   15.533   0.7371   2.4790   0.2257   2.6872   0.3034   2.2210   0.3377   16.296   0.9309   14.770   1.1430 1.525284 1.474162 
1 1 1   24   12   45 o   20.232   0.5592   4.0831   0.2230   3.8545   0.2885   4.4225   0.3515   19.550   0.7379   20.915   0.8404 -1.364798 1.118371 
1 1 1   24   12   46 o   6.5370   1.4190   0.4676   0.2060   0.5430   0.2758   0.3724   0.3098   7.0171   1.9131   6.0569   2.0962 0.9602242 2.837972 
1 1 1   24   12   47 o   29.768   0.3720   8.9083   0.2207   8.8642   0.2994   8.9608   0.3265   29.694   0.5042   29.841   0.5471 -0.1473179 0.7439749 
1 1 1   24   12   48 o   13.036   0.6817   1.7468   0.1762   1.7966   0.2364   1.6845   0.2643   13.268   0.8909   12.803   1.0320 0.4645414 1.363302 
1 1 1   24   12   49 o   16.584   0.5010   2.7987   0.1657   2.8665   0.2276   2.7223   0.2417   16.810   0.6771   16.359   0.7386 0.4505882 1.002004 
1 1 1   24   12   50 o   22.695   0.3915   5.2097   0.1776   5.3956   0.2518   5.0253   0.2507   23.102   0.5449   22.288   0.5624 0.8145676 0.7830652 
1 1 1   24   12   51 o   7.8967   0.9685   0.6842   0.1495   0.6607   0.2150   0.7061   0.2079   7.6803   1.4526   8.1130   1.2813 -0.4326224 1.936950 
1 1 1   24   12   52 o   6.3584   1.1217   0.4781   0.1434   0.3961   0.2100   0.5498   0.1963   5.7801   1.7029   6.9368   1.4606 -1.156728 2.243485 
1 1 1   24   12   53 o   4.6557   1.0925   0.2474   0.1187   0.2339   0.1748   0.2589   0.1618   4.5692   1.5754   4.7422   1.5139 -0.1729684 2.184903 
1 1 1   24   12   54 o   3.1428   0.9411   0.0366   0.1029   0.0050   0.1482   0.0661   0.1429   3.0006   1.3098   3.2849   1.3517 -0.2842379 1.882222 
1 1 1   24   12   55 o   6.4862   0.6235   0.4316   0.0764   0.3084   0.0980   0.6221   0.1219   5.2856   0.9625   7.6868   0.7929 -2.401157 1.247081 
1 1 1   24   12   56 o   5.4904   0.5667   0.2653   0.0505   0.2306   0.0556   0.4312   0.1213   4.7162   0.5891   6.2646   0.9684 -1.548402 1.133487 
1 1 1   24   12   57 o   5.5252   0.8454   0.3663   0.0908   0.3184   0.1238   0.4219   0.1335   5.0997   1.2270   5.9507   1.1634 -0.8509688 1.690865 
1 1 1   24   12   58 o   3.3809   0.8990   0.1244   0.0829   0.1051   0.1161   0.1446   0.1185   3.2225   1.2532   3.5394   1.2893 -0.3169203 1.798056 
1 1 1   24   12   59 o   3.8159   0.8509   0.1748   0.0731   0.2062   0.1055   0.1457   0.1015   4.1091   1.2058   3.5227   1.2009 0.5863609 1.701820 
1 1 1   24   12   60 f   2.3222   0.7389  -0.0231   0.0724  -0.0042   0.1056  -0.0399   0.0994   2.4458   1.0840   2.1986   1.0044 0.2471461 1.477803 
1 1 1   24   12   61 o   2.2337   0.7083  -0.0180   0.0656  -0.0145   0.0949  -0.0212   0.0908   2.2759   1.0169   2.1915   0.9863 0.8439088E-01 1.416644 
1 1 1   24   12   62 o   4.6699   0.5635   0.2385   0.0514   0.2271   0.0737   0.2492   0.0717   4.5105   0.8480   4.8292   0.7422 -0.3186955 1.126935 
1 1 1   24   12   63 o   2.6092   0.6974   0.0629   0.0503   0.0786   0.0700   0.0462   0.0723   2.7601   0.9925   2.4582   0.9800 0.3018985 1.394797 
1 1 1   24   12   64 o   2.0239   0.6192  -0.0009   0.0469   0.0257   0.0664  -0.0274   0.0663   2.2172   0.9177   1.8306   0.8317 0.3865414 1.238475 
1 1 1   24   12   65 o   2.0939   0.6152   0.0190   0.0429   0.0017   0.0617   0.0351   0.0596   1.9617   0.8507   2.2261   0.8890 -0.2644422 1.230386 
1 1 1   24   13    0 o   94.786   0.8993   89.940   2.4101   89.940   2.4101   89.940   2.4101   94.786   1.2718   94.786   1.2718 0.000000 0.000000 
1 1 1   24   13    1 o   47.013   1.1605   22.135   1.0895   23.802   1.5581   20.539   1.5242   48.747   1.5981   45.278   1.6831 3.468285 2.320944 
1 1 1   24   13    2 o   45.075   1.2217   20.353   1.1005   20.441   1.5895   20.273   1.5253   45.166   1.7596   44.983   1.6954 0.1835289 2.443499 
1 1 1   24   13    3 o   20.773   2.6150   4.3196   1.0534   3.7825   1.3658   5.1084   1.6551   19.044   3.7186   22.502   3.6777 -3.457731 5.230050 
1 1 1   24   13    4 o   26.312   1.8230   6.9542   0.9549   7.8632   1.3719   6.0996   1.3301   27.985   2.4510   24.638   2.6993 3.347675 3.646065 
1 1 1   24   13    5 o   79.201   0.8952   62.807   1.4167   62.540   2.0462   63.052   1.9634   79.037   1.2944   79.364   1.2370 -0.3270187 1.790426 
1 1 1   24   13    6 f   71.414   0.8820   51.008   1.2591   52.416   1.8171   49.708   1.7463   72.360   1.2556   70.467   1.2391 1.893295 1.764040 
1 1 1   24   13    7 o  109.260   0.9594  119.451   2.0925  120.795   3.0614  118.271   2.8666  109.833   1.3937  108.687   1.3188 1.145859 1.918716 
1 1 1   24   13    8 o   12.538   3.0228   1.2863   1.0161   2.3951   1.3568  -0.1296   1.5332   15.172   4.2838   9.9028   4.2661 5.269666 6.045651 
1 1 1   24   13    9 o   69.246   1.0017   47.815   1.3806   46.055   1.8503   50.027   2.0739   67.818   1.3641   70.674   1.4672 -2.856079 2.003389 
1 1 1   24   13   10 o   69.136   1.0775   47.811   1.4872   46.767   2.0342   49.011   2.1798   68.329   1.4885   69.944   1.5582 -1.614548 2.154934 
1 1 1   24   13   11 o  105.834   0.9431  112.246   1.9939  114.165   2.7686  110.178   2.8740  106.779   1.2964  104.890   1.3700 1.889114 1.886174 
1 1 1   24   13   12 o   81.702   1.0320   66.684   1.6386   66.103   2.0799   67.633   2.6606   81.250   1.2799   82.153   1.6193 -0.9024353 2.064077 
1 1 1   24   13   13 o   52.326   0.9986   27.492   1.0411   28.319   1.4249   26.545   1.5247   53.176   1.3398   51.475   1.4810 1.701164 1.997103 
1 1 1   24   13   14 o   43.233   1.1609   18.771   0.9842   18.919   1.2752   18.553   1.5480   43.455   1.4673   43.012   1.7994 0.4426155 2.321823 
1 1 1   24   13   15 o   25.991   1.5481   6.9126   0.7863   8.4275   1.0982   5.3188   1.1265   28.983   1.8946   23.000   2.4489 5.983030 3.096188 
1 1 1   24   13   16 o   44.407   0.9752   19.761   0.8654   19.910   1.2033   19.602   1.2455   44.582   1.3496   44.232   1.4079 0.3498230 1.950300 
1 1 1   24   13   17 o   95.003   0.7459   90.355   1.4168   90.244   1.9780   90.471   2.0304   94.945   1.0417   95.062   1.0679 -0.1166458 1.491822 
1 1 1   24   13   18 o   26.923   1.4071   7.2647   0.7542   6.3424   1.0420   8.2795   1.0929   25.127   2.0734   28.719   1.9028 -3.592173 2.814192 
1 1 1   24   13   19 o   79.607   0.7284   63.450   1.1596   63.597   1.6274   63.299   1.6527   79.701   1.0209   79.513   1.0392 0.1883240 1.456822 
1 1 1   24   13   20 o   50.358   0.8277   25.363   0.8330   24.408   1.1519   26.410   1.2062   49.365   1.1667   51.350   1.1745 -1.984550 1.655485 
1 1 1   24   13   21 o   75.654   0.7514   57.376   1.1353   55.902   1.6366   58.743   1.5761   74.713   1.0953   76.595   1.0288 -1.881554 1.502708 
1 1 1   24   13   22 o   65.550   0.7223   43.034   0.9459   43.199   1.3091   42.855   1.3683   65.683   0.9965   65.417   1.0458 0.2659836 1.444590 
1 1 1   24   13   23 f   54.495   0.7502   29.714   0.8167   29.139   1.1239   30.356   1.1886   53.939   1.0419   55.051   1.0796 -1.111645 1.500324 
1 1 1   24   13   24 o   37.121   0.9164   13.788   0.6793   13.334   0.9301   14.307   0.9946   36.469   1.2753   37.773   1.3165 -1.304401 1.832865 
1 1 1   24   13   25 o   35.682   0.9140   12.826   0.6492   13.808   0.9013   11.767   0.9361   37.113   1.2142   34.250   1.3665 2.862896 1.828006 
1 1 1   24   13   26 f   14.091   2.1406   2.0807   0.6004   1.4635   0.8471   2.7038   0.8510   11.835   3.3988   16.346   2.6031 -4.510634 4.281112 
1 1 1   24   13   27 o   16.586   1.7668   2.7886   0.5850   2.9604   0.8223   2.6126   0.8323   17.112   2.4028   16.061   2.5910 1.050661 3.533651 
1 1 1   24   13   28 o   8.4166   2.2759   0.4327   0.5583   0.8403   0.7824   0.0097   0.7970   9.5493   3.3286   7.2838   3.1048 2.265470 4.551877 
1 1 1   24   13   29 o   22.901   1.2694   5.3455   0.5706   5.6442   0.7515   4.9390   0.8768   23.685   1.5865   22.118   1.9820 1.566725 2.538752 
1 1 1   24   13   30 o   31.476   0.9672   9.9579   0.6088   9.9683   0.8586   9.9473   0.8635   31.493   1.3631   31.459   1.3724 0.3414154E-01 1.934327 
1 1 1   24   13   31 o   62.355   0.6423   38.985   0.8008   39.654   1.1273   38.304   1.1379   62.897   0.8962   61.813   0.9204 1.084003 1.284633 
1 1 1   24   13   32 f   11.250   2.1161   1.3361   0.5050   0.8170   0.7120   1.8615   0.7164   9.2591   3.1805   13.240   2.7923 -3.981365 4.232266 
1 1 1   24   13   33 o   21.537   1.0229   4.6613   0.4388   4.5453   0.5912   4.8036   0.6547   21.245   1.3914   21.828   1.4997 -0.5831680 2.045712 
1 1 1   24   13   34 o   20.443   0.9896   4.2447   0.4012   4.5181   0.5451   3.9215   0.5927   21.180   1.2869   19.706   1.5038 1.473585 1.979267 
1 1 1   24   13   35 o   19.847   0.9763   4.0346   0.3814   4.4469   0.5141   3.5303   0.5686   21.011   1.2235   18.683   1.5218 2.327606 1.952673 
1 1 1   24   13   36 o   41.184   0.5487   16.917   0.4463   16.415   0.5826   17.630   0.6943   40.458   0.7200   41.909   0.8283 -1.450665 1.097475 
1 1 1   24   13   37 o   30.648   0.5973   9.4618   0.3645   9.7645   0.4978   9.1117   0.5353   31.185   0.7981   30.110   0.8890 1.075079 1.194695 
1 1 1   24   13   38 o   36.564   0.5244   13.377   0.3812   13.025   0.5090   13.828   0.5753   36.024   0.7064   37.104   0.7753 -1.080112 1.048866 
1 1 1   24   13   39 o   27.584   0.5783   7.6434   0.3181   7.5590   0.4319   7.7434   0.4701   27.424   0.7875   27.745   0.8472 -0.3214474 1.156695 
1 1 1   24   13   40 o   6.2518   1.5875   0.3364   0.2674   0.5299   0.3539   0.0788   0.4083   7.1196   2.2351   5.3840   2.2551 1.735659 3.175095 
1 1 1   24   13   41 o   11.886   1.0463   1.4451   0.2468   1.4328   0.3289   1.4609   0.3735   11.845   1.3884   11.927   1.5657 -0.8213806E-01 2.092608 
1 1 1   24   13   42 o   8.2911   1.4217   0.7437   0.2356   0.5725   0.3228   0.9388   0.3445   7.2664   2.1018   9.3157   1.9149 -2.049311 2.843330 
1 1 1   24   13   43 o   10.178   1.0909   1.0585   0.2206   0.9231   0.2946   1.2314   0.3329   9.4424   1.5602   10.914   1.5252 -1.471663 2.181796 
1 1 1   24   13   44 o   4.3902   1.3359  -0.0129   0.2111  -0.0927   0.2768   0.0979   0.3263   3.8852   1.7362   4.8951   2.0309 -1.009975 2.671894 
1 1 1   24   13   45 f   12.964   0.8131   1.7787   0.2026   1.9906   0.2637   1.4734   0.3164   13.990   0.9425   11.938   1.3253 2.051472 1.626236 
1 1 1   24   13   46 o   23.846   0.4298   5.7526   0.2035   5.9158   0.2745   5.5533   0.3033   24.236   0.5664   23.456   0.6466 0.7795677 0.8595700 
1 1 1   24   13   47 o   14.670   0.5905   2.1779   0.1721   2.0631   0.2281   2.3295   0.2622   14.236   0.8011   15.104   0.8679 -0.8681870 1.181056 
1 1 1   24   13   48 o   10.154   0.7734   1.0601   0.1561   0.9662   0.2074   1.1829   0.2372   9.6475   1.0747   10.660   1.1126 -1.012952 1.546897 
1 1 1   24   13   49 o   4.1342   1.1643   0.1239   0.1457   0.1629   0.1955   0.0751   0.2184   4.2961   1.6373   3.9723   1.6557 0.3238139 2.328555 
1 1 1   24   13   50 o   16.057   0.4109   2.6213   0.1312   2.6457   0.1772   2.5918   0.1954   16.153   0.5484   15.961   0.6120 0.1921673 0.8217840 
1 1 1   24   13   51 o   10.006   0.5896   1.0355   0.1172   1.0108   0.1563   1.0671   0.1772   9.8892   0.7903   10.124   0.8752 -0.2343340 1.179176 
1 1 1   24   13   52 o   6.9943   0.9117   0.5515   0.1229   0.5424   0.1747   0.5604   0.1728   6.9251   1.3090   7.0634   1.2694 -0.1383152 1.823384 
1 1 1   24   13   53 o   3.8327   1.0642   0.1313   0.1204   0.0878   0.1763   0.1693   0.1649   3.6193   1.4966   4.0462   1.5133 -0.4268420 2.128404 
1 1 1   24   13   54 o   4.2279   0.9237   0.2054   0.0919   0.2992   0.1292   0.1094   0.1308   5.0287   1.2811   3.4270   1.3310 1.601691 1.847390 
1 1 1   24   13   55 o   2.9755   0.9016   0.0260   0.0959   0.1005   0.1491  -0.0265   0.1252   3.3979   1.3863   2.5532   1.1531 0.8447120 1.803195 
1 1 1   24   13   56 o   5.9950   0.7430   0.4197   0.0850   0.3673   0.1289   0.4600   0.1130   5.5081   1.2033   6.4819   0.8720 -0.9737911 1.486045 
1 1 1   24   13   57 o   3.0430   0.8506   0.0862   0.0768   0.0556   0.1238   0.1053   0.0978   2.9390   1.2368   3.1470   1.1681 -0.2080326 1.701203 
1 1 1   24   13   58 o   2.2633   0.7311  -0.0503   0.0750   0.0090   0.1079  -0.1057   0.1044   2.5407   1.1132   1.9859   0.9480 0.5547910 1.462180 
1 1 1   24   13   59 o   3.6641   0.7961   0.1596   0.0651   0.1260   0.0938   0.1910   0.0906   3.3234   1.1529   4.0049   1.0982 -0.6814609 1.592270 
1 1 1   24   13   60 o   4.7159   0.6235   0.2488   0.0572   0.2074   0.0810   0.2900   0.0808   4.2390   0.9747   5.1927   0.7777 -0.9536242 1.246938 
1 1 1   24   13   61 o   5.8837   0.4265   0.3640   0.0497   0.3061   0.0703   0.4218   0.0702   5.3921   0.6515   6.3754   0.5507 -0.9832711 0.8530654 
1 1 1   24   13   62 o   2.7924   0.7126   0.0799   0.0514   0.0644   0.0729   0.0953   0.0725   2.6328   1.0009   2.9521   1.0145 -0.3192949 1.425164 
1 1 1   24   13   63 o   1.9259   0.6080  -0.0157   0.0479  -0.0172   0.0673  -0.0141   0.0683   1.9088   0.8544   1.9429   0.8653 -0.3411126E-01 1.216083 
1 1 1   24   13   64 o   2.1201   0.6153   0.0245   0.0418   0.0204   0.0585   0.0287   0.0598   2.0745   0.8604   2.1658   0.8798 -0.9123254E-01 1.230637 
1 1 1   24   13   65 o   2.7731   0.6840   0.0810   0.0468   0.0690   0.0653   0.0937   0.0672   2.6293   0.9574   2.9169   0.9771 -0.2876644 1.367940 
1 1 1   24   14    0 o   46.661   1.3271   21.908   1.7453   21.908   1.7453   21.908   1.7453   46.661   1.8768   46.661   1.8768 0.000000 0.000000 
1 1 1   24   14    1 o  105.385   0.9508  111.188   2.0037  109.390   2.8041  113.063   2.8642  104.515   1.3415  106.255   1.3478 -1.739815 1.901626 
1 1 1   24   14    2 o   30.826   1.6850   9.6365   1.0284   10.848   1.4263   8.3242   1.4843   32.875   2.1693   28.776   2.5790 4.099726 3.370032 
1 1 1   24   14    3 o   11.746   2.9606   1.0940   0.9400   1.8749   1.2562   0.1002   1.4171   13.601   4.1991   9.8912   4.1748 3.710254 5.921254 
1 1 1   24   14    4 o   88.786   1.0041   79.028   1.7528   79.344   2.2811   78.573   2.7388   89.016   1.2813   88.556   1.5464 0.4603577 2.008215 
1 1 1   24   14    5 o   82.121   1.0212   67.551   1.6711   67.514   2.2678   67.596   2.4720   82.102   1.3811   82.140   1.5048 -0.3786469E-01 2.042487 
1 1 1   24   14    6 o   14.458   3.2511   2.0818   1.0845   2.6585   1.4722   1.3975   1.6037   15.941   4.4500   12.976   4.7410 2.965039 6.502264 
1 1 1   24   14    7 o   39.668   1.3387   15.803   1.0498   15.917   1.3863   15.651   1.6075   39.845   1.7396   39.491   2.0352 0.3537445 2.677394 
1 1 1   24   14    8 o   59.575   0.9693   35.593   1.1522   36.219   1.5835   34.888   1.6795   60.137   1.3166   59.014   1.4230 1.122627 1.938651 
1 1 1   24   14    9 o   59.910   0.9519   36.026   1.1362   36.925   1.5527   34.988   1.6672   60.722   1.2785   59.098   1.4105 1.623722 1.903723 
1 1 1   24   14   10 o   58.731   0.9302   34.563   1.0921   35.538   1.5383   33.572   1.5508   59.568   1.2912   57.894   1.3393 1.674229 1.860370 
1 1 1   24   14   11 o   81.902   0.8272   67.236   1.3535   69.109   1.8874   65.253   1.9419   83.081   1.1359   80.723   1.2028 2.357361 1.654408 
1 1 1   24   14   12 o   26.805   1.5390   7.2188   0.8235   7.2185   1.1308   7.2193   1.2017   26.808   2.1091   26.802   2.2417 0.6107330E-02 3.077932 
1 1 1   24   14   13 o   73.913   0.8273   54.765   1.2159   55.245   1.6375   54.175   1.8153   74.281   1.1022   73.546   1.2341 0.7349243 1.654686 
1 1 1   24   14   14 o   41.282   1.0772   17.022   0.8842   16.538   1.1813   17.640   1.3335   40.621   1.4540   41.943   1.5897 -1.321869 2.154357 
1 1 1   24   14   15 o   82.957   0.7863   68.732   1.2982   67.174   1.7423   70.676   1.9465   81.908   1.0636   84.007   1.1585 -2.098419 1.572695 
1 1 1   24   14   16 o   30.296   1.2613   9.2067   0.7628   8.4476   1.0640   10.009   1.0940   29.009   1.8340   31.583   1.7319 -2.573963 2.522526 
1 1 1   24   14   17 o  126.573   0.7912  160.438   2.0029  161.820   2.8443  159.079   2.8208  127.114   1.1188  126.033   1.1191 1.081207 1.582411 
1 1 1   24   14   18 o   16.482   2.1589   2.8250   0.6910   3.2537   0.9646   2.3730   0.9903   17.958   2.6857   15.006   3.3808 2.951527 4.317714 
1 1 1   24   14   19 o   64.639   0.7301   41.824   0.9435   41.286   1.3129   42.399   1.3568   64.210   1.0223   65.067   1.0426 -0.8575592 1.460200 
1 1 1   24   14   20 o   27.570   1.2360   7.6541   0.6796   8.0019   0.9416   7.2757   0.9820   28.231   1.6676   26.909   1.8247 1.322048 2.471920 
1 1 1   24   14   21 o   44.385   0.8374   19.746   0.7432   19.940   1.0432   19.547   1.0591   44.607   1.1693   44.162   1.1991 0.4443779 1.674879 
1 1 1   24   14   22 o   37.141   0.9161   13.788   0.6794   12.970   0.9303   14.724   0.9946   35.964   1.2934   38.319   1.2979 -2.354504 1.832277 
1 1 1   24   14   23 o   14.745   2.0754   2.2931   0.5896   2.4533   0.8133   2.1156   0.8559   15.335   2.7516   14.156   3.1078 1.178841 4.150857 
1 1 1   24   14   24 o   51.571   0.7098   26.641   0.7318   26.513   1.0192   26.778   1.0514   51.444   0.9906   51.699   1.0169 -0.2547798 1.419621 
1 1 1   24   14   25 o   18.182   1.5393   3.3262   0.5588   3.1246   0.7641   3.5580   0.8193   17.593   2.1716   18.772   2.1822 -1.179745 3.078585 
1 1 1   24   14   26 o   59.837   0.6436   35.880   0.7699   36.208   1.0775   35.538   1.1006   60.118   0.8961   59.556   0.9240 0.5622330 1.287174 
1 1 1   24   14   27 o   38.033   0.7637   14.484   0.5799   14.129   0.7927   14.891   0.8505   37.536   1.0559   38.530   1.1037 -0.9940605 1.527464 
1 1 1   24   14   28 o   24.628   1.0402   6.0948   0.5121   5.8732   0.7099   6.3351   0.7394   24.162   1.4690   25.093   1.4732 -0.9316597 2.080459 
1 1 1   24   14   29 o   37.488   0.7762   14.093   0.5811   14.302   0.8478   13.907   0.7981   37.747   1.1230   37.228   1.0719 0.5193214 1.552435 
1 1 1   24   14   30 o   24.665   0.9903   6.1311   0.4873   6.6402   0.6899   5.6243   0.6883   25.694   1.3425   23.635   1.4561 2.059061 1.980541 
1 1 1   24   14   31 o   11.594   1.8769   1.4255   0.4483   2.0144   0.6322   0.8297   0.6359   14.063   2.2478   9.1259   3.0063 4.937155 3.753719 
1 1 1   24   14   32 o   40.922   0.7057   16.813   0.5764   16.736   0.7897   16.902   0.8432   40.826   0.9672   41.017   1.0279 -0.1910057 1.411339 
1 1 1   24   14   33 o   13.809   1.7065   1.9805   0.4539   2.5619   0.6716   1.4914   0.6159   15.833   2.1209   11.786   2.6739 4.046928 3.412951 
1 1 1   24   14   34 o   18.252   1.1617   3.3840   0.4227   3.7170   0.6013   3.0586   0.5944   19.153   1.5698   17.352   1.7129 1.800587 2.323392 
1 1 1   24   14   35 o   36.441   0.6035   13.325   0.4381   13.498   0.6516   13.182   0.5918   36.650   0.8889   36.231   0.8167 0.4187088 1.207077 
1 1 1   24   14   36 o   38.593   0.5146   14.930   0.3953   14.748   0.5321   15.154   0.5904   38.338   0.6939   38.848   0.7600 -0.5102577 1.029112 
1 1 1   24   14   37 o   17.913   1.0125   3.2227   0.3560   3.4601   0.5682   3.0692   0.4568   18.426   1.5419   17.399   1.3127 1.027138 2.025009 
1 1 1   24   14   38 o   33.218   0.4982   11.035   0.3279   10.743   0.4326   11.429   0.5026   32.712   0.6613   33.723   0.7452 -1.011730 0.9963087 
1 1 1   24   14   39 o   21.019   0.6552   4.5020   0.2723   4.8677   0.3689   4.0640   0.4038   21.983   0.8391   20.055   1.0066 1.928370 1.310484 
1 1 1   24   14   40 o   5.3719   1.5221   0.0435   0.2534  -0.1673   0.3151   0.4293   0.4263   3.9846   1.8110   6.7591   2.4469 -2.774460 3.044163 
1 1 1   24   14   41 o   18.380   0.6675   3.4483   0.2415   3.6008   0.3190   3.2437   0.3696   18.882   0.8448   17.878   1.0337 1.004417 1.335057 
1 1 1   24   14   42 o   13.331   0.8343   1.8049   0.2208   1.7313   0.2924   1.9025   0.3367   13.031   1.1219   13.632   1.2350 -0.6011200 1.668507 
1 1 1   24   14   43 o   15.609   0.6734   2.4579   0.2076   2.3638   0.2709   2.5919   0.3233   15.266   0.8871   15.952   1.0133 -0.6856213 1.346744 
1 1 1   24   14   44 o   19.089   0.5359   3.6256   0.1964   3.4770   0.2433   3.9036   0.3328   18.565   0.6552   19.614   0.8483 -1.048355 1.071862 
1 1 1   24   14   45 o   6.2957   1.3464   0.4311   0.1849   0.3442   0.2488   0.5382   0.2762   5.6822   1.8806   6.9092   1.9272 -1.226992 2.692704 
1 1 1   24   14   46 o   16.407   0.5092   2.7451   0.1656   2.8256   0.2221   2.6443   0.2486   16.698   0.6651   16.117   0.7713 0.5811481 1.018456 
1 1 1   24   14   47 o   4.3550   1.1895   0.1577   0.1475   0.1869   0.1992   0.1223   0.2193   4.4823   1.6660   4.2278   1.6983 0.2544618 2.379021 
1 1 1   24   14   48 o   3.5818   1.0767   0.0199   0.1402   0.1113   0.1849  -0.1035   0.2148   3.9276   1.5666   3.2361   1.4775 0.6914761 2.153451 
1 1 1   24   14   49 o   3.3196   1.0254  -0.0312   0.1326  -0.1348   0.1816   0.0871   0.1941   2.8169   1.3144   3.8222   1.5743 -1.005256 2.050840 
1 1 1   24   14   50 o   5.4961   1.0304   0.3558   0.1171   0.4228   0.1582   0.2748   0.1742   6.1049   1.3328   4.8874   1.5719 1.217542 2.060882 
1 1 1   24   14   51 o   5.5154   1.0910   0.3630   0.1251   0.3478   0.1823   0.3765   0.1719   5.3903   1.5863   5.6404   1.4983 -0.2500925 2.182034 
1 1 1   24   14   52 o   3.4894   0.9898   0.0813   0.1109  -0.0148   0.1618   0.1666   0.1523   3.0101   1.3369   3.9686   1.4600 -0.9584439 1.979663 
1 1 1   24   14   53 o   4.7907   0.9608   0.2774   0.0963   0.2605   0.1337   0.2956   0.1388   4.6437   1.3558   4.9376   1.3619 -0.2939744 1.921664 
1 1 1   24   14   54 o   3.2694   0.9172   0.0800   0.0934   0.1762   0.1393   0.0015   0.1258   3.8556   1.3986   2.6833   1.1869 1.172217 1.834325 
1 1 1   24   14   55 o   4.6561   0.7337   0.2323   0.0721   0.1051   0.0931   0.4231   0.1140   3.1265   1.1422   6.1856   0.9212 -3.059013 1.467360 
1 1 1   24   14   56 o   2.4339   0.7758  -0.0233   0.0805  -0.0426   0.1153  -0.0049   0.1125   2.3587   1.0792   2.5091   1.1146 -0.1504138 1.551512 
1 1 1   24   14   57 o   2.6119   0.7605   0.0390   0.0669  -0.0209   0.1044   0.0808   0.0872   2.3453   1.0564   2.8786   1.0944 -0.5333381 1.521055 
1 1 1   24   14   58 o   2.6704   0.7339   0.0563   0.0605  -0.0122   0.0953   0.1025   0.0783   2.2927   1.0218   3.0481   1.0539 -0.7554166 1.467869 
1 1 1   24   14   59 o   3.5579   0.7708   0.1488   0.0604   0.1299   0.0856   0.1676   0.0852   3.3521   1.1032   3.7636   1.0767 -0.4114356 1.541526 
1 1 1   24   14   60 o   7.8291   0.2619   0.6373   0.0399   0.5502   0.0614   0.7009   0.0525   7.3376   0.4183   8.3206   0.3153 -0.9829907 0.5238515 
1 1 1   24   14   61 o   2.2283   0.6570   0.0140   0.0510  -0.0292   0.0723   0.0565   0.0718   1.9085   0.8675   2.5480   0.9869 -0.6394265 1.313982 
1 1 1   24   14   62 o   3.9866   0.5446   0.1752   0.0419   0.1775   0.0602   0.1731   0.0583   4.0086   0.7782   3.9646   0.7620 0.4394746E-01 1.089145 
1 1 1   24   14   63 o   1.9591   0.5956   0.0027   0.0426   0.0216   0.0603  -0.0163   0.0603   2.1075   0.8735   1.8107   0.8098 0.2968038 1.191126 
1 1 1   24   15    0 f   57.273   1.0550   32.904   1.7065   32.904   1.7065   32.904   1.7065   57.273   1.4920   57.273   1.4920 0.000000 0.000000 
1 1 1   24   15    1 f   92.450   0.9290   85.291   1.6943   87.537   2.6376   83.714   2.2107   93.470   1.4110   91.430   1.2090 2.039986 1.858069 
1 1 1   24   15    2 o   61.668   0.9896   38.024   1.2187   36.696   1.6699   39.538   1.7827   60.520   1.3796   62.817   1.4190 -2.296524 1.979119 
1 1 1   24   15    3 o   31.095   1.5890   9.7154   0.9874   9.6711   1.3684   9.7636   1.4263   31.023   2.2053   31.166   2.2882 -0.1421833 3.177950 
1 1 1   24   15    4 o   74.913   0.9383   56.231   1.4050   55.788   2.0150   56.651   1.9602   74.623   1.3501   75.202   1.3033 -0.5796204 1.876520 
1 1 1   24   15    5 o   57.870   1.0216   33.564   1.1822   34.140   1.6714   32.987   1.6724   58.368   1.4318   57.372   1.4575 0.9961128 2.043155 
1 1 1   24   15    6 o   80.903   0.8611   65.601   1.3913   66.528   1.9241   64.585   2.0142   81.506   1.1804   80.300   1.2542 1.206421 1.722287 
1 1 1   24   15    7 o   26.089   1.6693   6.8266   0.8671   6.6468   1.1657   7.0492   1.2975   25.712   2.2668   26.466   2.4512 -0.7546597 3.338682 
1 1 1   24   15    8 o   14.053   2.7165   2.1022   0.8281   2.8679   1.1123   1.1501   1.2403   16.521   3.4759   11.585   4.1756 4.935535 5.433024 
1 1 1   24   15    9 o   10.518   2.7807   0.8342   0.7994   1.1377   1.0931   0.4853   1.1721   11.220   3.9322   9.8152   3.9328 1.405072 5.561418 
1 1 1   24   15   10 o   24.789   1.6255   6.1596   0.7957   4.9124   1.0879   7.5945   1.1669   22.088   2.4625   27.489   2.1225 -5.400011 3.250973 
1 1 1   24   15   11 o   52.495   0.9018   27.627   0.9457   29.291   1.3404   25.977   1.3344   54.073   1.2394   50.918   1.3103 3.155727 1.803655 
1 1 1   24   15   12 f   58.082   0.8252   33.796   0.9584   34.241   1.3485   33.341   1.3622   58.470   1.1532   57.694   1.1806 0.7758064 1.650318 
1 1 1   24   15   13 o   64.739   0.7908   41.957   1.0229   41.603   1.4127   42.347   1.4830   64.454   1.0959   65.023   1.1404 -0.5696640 1.581602 
1 1 1   24   15   14 o   48.074   1.0345   23.206   0.9932   24.035   1.3853   22.329   1.4248   48.963   1.4146   47.185   1.5098 1.778042 2.069016 
1 1 1   24   15   15 o   41.750   0.9615   17.440   0.8017   16.863   1.0993   18.095   1.1719   41.015   1.3401   42.484   1.3792 -1.469147 1.923002 
1 1 1   24   15   16 o   72.755   0.7653   53.071   1.1106   53.741   1.5213   52.306   1.6251   73.252   1.0384   72.258   1.1245 0.9945602 1.530653 
1 1 1   24   15   17 o  108.622   0.7878  117.979   1.7074  115.072   2.3239  121.388   2.5170  107.176   1.0841  110.067   1.1434 -2.891068 1.575645 
1 1 1   24   15   18 o   69.005   0.7383   47.654   1.0134   47.270   1.3611   48.132   1.5181   68.699   0.9906   69.311   1.0951 -0.6115723 1.476693 
1 1 1   24   15   19 o   35.197   0.9850   12.423   0.6917   12.353   0.9446   12.504   1.0157   35.093   1.3458   35.300   1.4386 -0.2070465 1.969972 
1 1 1   24   15   20 o   17.274   1.8936   3.1422   0.6206   3.7245   0.8481   2.4711   0.9106   19.217   2.2067   15.331   3.0780 3.885710 3.787266 
1 1 1   24   15   21 o   36.961   0.9597   13.413   0.6974   12.214   0.8930   15.288   1.1167   34.896   1.2794   39.026   1.4307 -4.129265 1.919344 
1 1 1   24   15   22 o   51.047   0.7403   26.146   0.7549   27.139   1.0570   25.112   1.0786   52.041   1.0155   50.054   1.0775 1.987431 1.480614 
1 1 1   24   15   23 o   22.476   1.3151   5.1005   0.5893   5.2329   0.8090   4.9507   0.8603   22.796   1.7744   22.157   1.9414 0.6384010 2.630131 
1 1 1   24   15   24 o   22.251   1.2778   4.9749   0.5670   4.7939   0.7674   5.1923   0.8413   21.812   1.7592   22.690   1.8538 -0.8787098 2.555660 
1 1 1   24   15   25 o   46.107   0.7156   21.376   0.6580   22.421   0.9121   20.243   0.9501   47.291   0.9644   44.924   1.0574 2.367050 1.431155 
1 1 1   24   15   26 o   32.858   0.8631   10.845   0.5652   10.858   0.7685   10.829   0.8343   32.886   1.1684   32.830   1.2706 0.5664825E-01 1.726131 
1 1 1   24   15   27 o   8.8646   2.1904   0.7249   0.4837   0.8919   0.6549   0.5243   0.7175   9.4245   3.0499   8.3046   3.1448 1.119916 4.380860 
1 1 1   24   15   28 o   47.969   0.6391   23.101   0.6119   23.553   0.8435   22.599   0.8890   48.470   0.8701   47.469   0.9364 1.001545 1.278247 
1 1 1   24   15   29 o   20.959   1.1150   4.4399   0.4668   4.5743   0.6509   4.2976   0.6699   21.292   1.5285   20.626   1.6238 0.6658802 2.230095 
1 1 1   24   15   30 o   32.097   0.7287   10.311   0.4651   9.9974   0.6209   10.711   0.7019   31.550   0.9840   32.644   1.0751 -1.093403 1.457409 
1 1 1   24   15   31 o   35.002   0.6657   12.304   0.4634   12.292   0.6234   12.318   0.6929   34.991   0.8908   35.013   0.9894 -0.2218246E-01 1.331332 
1 1 1   24   15   32 o   18.018   1.1994   3.3740   0.4218   3.8854   0.5701   2.7551   0.6271   19.599   1.4544   16.436   1.9076 3.162462 2.398842 
1 1 1   24   15   33 o   18.529   1.0396   3.4835   0.3836   3.5271   0.5210   3.4320   0.5669   18.667   1.3956   18.390   1.5413 0.2775249 2.079213 
1 1 1   24   15   34 o   28.930   0.7179   8.4661   0.4134   9.2892   0.5796   7.6140   0.5898   30.380   0.9540   27.481   1.0731 2.898737 1.435828 
1 1 1   24   15   35 o   26.946   0.7658   7.3515   0.4114   7.8611   0.5743   6.8144   0.5895   27.920   1.0284   25.972   1.1349 1.948645 1.531564 
1 1 1   24   15   36 o   8.6220   1.9283   0.7923   0.3766   0.6473   0.5522   0.9184   0.5149   8.0634   2.7979   9.1806   2.6544 -1.117155 3.856681 
1 1 1   24   15   37 o   17.994   0.9359   3.2894   0.3365   3.1768   0.4632   3.4153   0.4896   17.672   1.3104   18.317   1.3366 -0.6452274 1.871806 
1 1 1   24   15   38 o   21.228   0.6915   4.5820   0.2875   4.6848   0.3731   4.4317   0.4510   21.549   0.8658   20.908   1.0786 0.6411552 1.383084 
1 1 1   24   15   39 o   7.9814   1.6463   0.7142   0.2706   0.7683   0.3233   0.5877   0.4947   8.3932   1.9596   7.5696   2.6460 0.8235893 3.292596 
1 1 1   24   15   40 o   11.861   1.0289   1.4307   0.2370   1.3676   0.2986   1.5381   0.3898   11.551   1.2925   12.171   1.6012 -0.6200047 2.057807 
1 1 1   24   15   41 o   5.0609   1.4150   0.1735   0.2141   0.2578   0.2687   0.0266   0.3545   5.3199   1.9409   4.8018   2.0594 0.5180874 2.829928 
1 1 1   24   15   42 o   13.076   0.7933   1.7303   0.2031   1.6513   0.2593   1.8556   0.3266   12.722   1.0192   13.430   1.2160 -0.7079954 1.586597 
1 1 1   24   15   43 o   10.808   0.9035   1.1759   0.1924   0.9659   0.2494   1.4842   0.3022   9.6476   1.2928   11.969   1.2625 -2.321656 1.806939 
1 1 1   24   15   44 o   8.1653   1.1220   0.7406   0.1775   0.8882   0.2441   0.5750   0.2586   9.2006   1.3267   7.1300   1.8098 2.070642 2.243950 
1 1 1   24   15   45 o   13.134   0.6234   1.7799   0.1607   1.8322   0.2099   1.7060   0.2496   13.403   0.7831   12.865   0.9702 0.5374012 1.246786 
1 1 1   24   15   46 o   6.3414   1.2345   0.4299   0.1577   0.3292   0.1956   0.6172   0.2667   5.4100   1.6541   7.2728   1.8329 -1.862802 2.468931 
1 1 1   24   15   47 o   4.7351   1.2116   0.2235   0.1456   0.1789   0.1875   0.2912   0.2310   4.3254   1.6145   5.1449   1.8071 -0.8195734 2.423293 
1 1 1   24   15   48 o   7.7931   0.8549   0.6423   0.1318   0.5803   0.1717   0.7310   0.2057   7.3629   1.1662   8.2233   1.2504 -0.8604097 1.709882 
1 1 1   24   15   49 o   9.5498   0.6361   0.9261   0.1193   0.8037   0.1521   1.1214   0.1922   8.7717   0.8673   10.328   0.9307 -1.556192 1.272164 
1 1 1   24   15   50 o   9.9458   0.5791   1.0503   0.1124   1.1320   0.1478   0.9383   0.1730   10.467   0.7062   9.4249   0.9179 1.041898 1.158140 
1 1 1   24   15   51 o   8.4898   0.5733   0.7679   0.0956   0.8257   0.1274   0.6934   0.1447   8.9068   0.7152   8.0728   0.8961 0.8339415 1.146524 
1 1 1   24   15   52 o   4.5599   0.9184   0.2502   0.0873   0.2464   0.1164   0.2551   0.1320   4.5442   1.2448   4.5756   1.3506 -0.3144360E-01 1.836735 
1 1 1   24   15   53 o   7.1077   0.5895   0.5469   0.0837   0.5128   0.1162   0.5837   0.1207   6.8695   0.8458   7.3459   0.8213 -0.4763751 1.178905 
1 1 1   24   15   54 o   2.8595   0.8293   0.0342   0.0811  -0.0516   0.1110   0.1327   0.1189   2.2735   1.0479   3.4456   1.2857 -1.172064 1.658671 
1 1 1   24   15   55 o   2.3190   0.7332  -0.0376   0.0715  -0.1016   0.0956   0.0436   0.1076   1.8935   0.9047   2.7445   1.1541 -0.8510405 1.466438 
1 1 1   24   15   56 o   6.5833   0.5041   0.4578   0.0660   0.4894   0.0999   0.4333   0.0879   6.7698   0.7380   6.3969   0.6870 0.3729463 1.008265 
1 1 1   24   15   57 o   2.5347   0.7561   0.0289   0.0656   0.0516   0.0972   0.0099   0.0889   2.7160   1.1157   2.3534   1.0206 0.3625703 1.512118 
1 1 1   24   15   58 o   2.0771   0.6669  -0.0291   0.0596  -0.0264   0.0912  -0.0310   0.0787   2.1684   0.9814   1.9858   0.9031 0.1825800 1.333710 
1 1 1   24   15   59 o   5.0240   0.5212   0.2696   0.0523   0.2573   0.0739   0.2820   0.0741   4.9016   0.7541   5.1464   0.7196 -0.2447801 1.042387 
1 1 1   24   15   60 o   2.3655   0.6888   0.0318   0.0529   0.0479   0.0744   0.0154   0.0752   2.4928   0.9939   2.2382   0.9540 0.2545466 1.377676 
1 1 1   24   15   61 o   2.2761   0.6561   0.0288   0.0481   0.0038   0.0681   0.0537   0.0679   2.0649   0.8944   2.4872   0.9601 -0.4222867 1.312188 
1 1 1   24   15   62 o   1.9816   0.5931  -0.0144   0.0453   0.0526   0.0640  -0.0820   0.0643   2.4434   0.9351   1.5198   0.7299 0.9235803 1.186238 
1 1 1   24   16    0 o   35.634   1.3056   12.825   1.3084   12.825   1.3084   12.825   1.3084   35.634   1.8464   35.634   1.8464 0.000000 0.000000 
1 1 1   24   16    1 o   46.085   1.0859   21.257   0.9997   22.116   1.4578   20.494   1.3735   46.961   1.5521   45.209   1.5191 1.752254 2.171772 
1 1 1   24   16    2 o   26.149   1.5372   6.8890   0.8005   7.6700   1.1382   6.1246   1.1261   27.625   2.0601   24.672   2.2821 2.953602 3.074414 
1 1 1   24   16    3 o   32.511   1.2315   10.597   0.8002   10.041   1.1134   11.190   1.1507   31.630   1.7601   33.392   1.7231 -1.762527 2.463092 
1 1 1   24   16    4 o   52.586   0.9313   27.708   0.9795   27.418   1.3769   28.005   1.3936   52.308   1.3161   52.864   1.3181 -0.5565186 1.862669 
1 1 1   24   16    5 o   31.745   1.3884   10.017   0.8767   9.0481   1.1691   11.261   1.3250   30.011   1.9478   33.478   1.9790 -3.467337 2.776715 
1 1 1   24   16    6 o   68.612   0.7937   47.155   1.0890   46.397   1.5428   47.908   1.5374   68.061   1.1334   69.163   1.1114 -1.101929 1.587389 
1 1 1   24   16    7 o   63.289   0.8045   40.119   1.0182   40.172   1.4510   40.068   1.4292   63.329   1.1456   63.249   1.1298 0.8076859E-01 1.608983 
1 1 1   24   16    8 o   56.331   0.8478   31.778   0.9547   31.383   1.3267   32.202   1.3749   55.969   1.1852   56.693   1.2126 -0.7235184 1.695620 
1 1 1   24   16    9 o   65.768   0.7869   43.262   1.0339   40.596   1.4345   46.143   1.4915   63.661   1.1267   67.874   1.0987 -4.212696 1.573711 
1 1 1   24   16   10 o   32.735   1.2346   10.825   0.8022   11.420   1.0894   10.122   1.1857   33.732   1.6148   31.738   1.8679 1.994265 2.469170 
1 1 1   24   16   11 o   89.242   0.7361   79.753   1.3130   79.410   1.8229   80.122   1.8929   89.045   1.0236   89.439   1.0582 -0.3934402 1.472244 
1 1 1   24   16   12 o   35.164   1.0449   12.446   0.7324   13.134   1.0153   11.699   1.0576   36.187   1.4029   34.141   1.5489 2.046291 2.089751 
1 1 1   24   16   13 o   24.646   1.3698   6.0949   0.6732   5.9221   0.9126   6.3013   0.9972   24.268   1.8803   25.024   1.9924 -0.7562904 2.739556 
1 1 1   24   16   14 o   52.254   0.8308   27.204   0.8572   26.389   1.1187   28.363   1.3340   51.320   1.0900   53.188   1.2540 -1.867874 1.661515 
1 1 1   24   16   15 o   66.278   0.7129   44.028   0.9438   44.543   1.3061   43.466   1.3652   66.686   0.9793   65.869   1.0363 0.8175888 1.425808 
1 1 1   24   16   16 o   37.049   0.9163   13.761   0.6776   13.689   0.9284   13.844   0.9913   36.948   1.2563   37.149   1.3342 -0.2009125 1.832589 
1 1 1   24   16   17 o   37.250   0.9053   13.901   0.6739   13.548   0.9303   14.291   0.9776   36.754   1.2656   37.746   1.2949 -0.9917831 1.810667 
1 1 1   24   16   18 o   27.012   1.1125   7.3661   0.5981   7.9709   0.8318   6.7185   0.8607   28.173   1.4762   25.851   1.6647 2.322582 2.224923 
1 1 1   24   16   19 o   8.3178   2.2314   0.2127   0.5750  -0.5432   0.7867   1.0799   0.8426   6.1572   2.8180   10.478   3.4605 -4.321195 4.462761 
1 1 1   24   16   20 o   61.527   0.6713   37.926   0.8257   37.696   1.1493   38.173   1.1871   61.335   0.9369   61.718   0.9617 -0.3836937 1.342625 
1 1 1   24   16   21 o   47.969   0.7121   23.019   0.6819   22.311   0.9306   23.840   1.0020   47.176   0.9863   48.761   1.0275 -1.584850 1.424224 
1 1 1   24   16   22 o   38.096   0.8008   14.588   0.6089   15.037   0.8427   14.098   0.8807   38.715   1.0883   37.477   1.1750 1.237350 1.601607 
1 1 1   24   16   23 o   25.971   1.0163   6.7625   0.5265   6.4821   0.7145   7.0957   0.7789   25.387   1.4072   26.555   1.4666 -1.167837 2.032537 
1 1 1   24   16   24 o   25.296   1.0189   6.4133   0.5143   6.0560   0.6992   6.8347   0.7592   24.533   1.4249   26.059   1.4567 -1.525959 2.037744 
1 1 1   24   16   25 o   28.733   0.8822   8.2845   0.5057   8.1233   0.6884   8.4736   0.7454   28.434   1.2105   29.032   1.2838 -0.5980072 1.764486 
1 1 1   24   16   26 o   12.599   1.8145   1.7009   0.4460   2.0615   0.6081   1.2812   0.6561   14.240   2.1351   10.957   2.9344 3.283242 3.628948 
1 1 1   24   16   27 o   18.324   1.1983   3.3998   0.4368   3.4140   0.5885   3.3824   0.6517   18.378   1.6011   18.270   1.7834 0.1084995 2.396667 
1 1 1   24   16   28 o   22.520   0.9474   5.1085   0.4251   5.0460   0.5755   5.1835   0.6307   22.376   1.2860   22.664   1.3915 -0.2877598 1.894755 
1 1 1   24   16   29 o   18.415   1.0805   3.4660   0.3924   3.6830   0.5240   3.1890   0.5921   19.099   1.3718   17.732   1.6696 1.367601 2.160941 
1 1 1   24   16   30 o   23.030   0.8542   5.3619   0.3906   5.4758   0.5251   5.2208   0.5844   23.317   1.1259   22.743   1.2849 0.5737934 1.708408 
1 1 1   24   16   31 f   24.937   0.7489   6.2657   0.3709   6.2818   0.4962   6.2453   0.5582   24.984   0.9931   24.890   1.1213 0.9431839E-01 1.497851 
1 1 1   24   16   32 o   26.617   0.6928   7.0916   0.3643   6.8736   0.4758   7.4002   0.5662   26.139   0.9101   27.096   1.0448 -0.9570179 1.385648 
1 1 1   24   16   33 o   15.620   1.0274   2.4890   0.3182   2.5442   0.4260   2.4193   0.4786   15.836   1.3450   15.405   1.5535 0.4302244 2.054883 
1 1 1   24   16   34 o   13.410   1.2315   1.8468   0.3303   1.8303   0.4665   1.8633   0.4677   13.349   1.7472   13.472   1.7360 -0.1224051 2.463014 
1 1 1   24   16   35 o   16.221   0.9442   2.6610   0.3053   2.4373   0.4131   2.9303   0.4533   15.474   1.3348   16.967   1.3358 -1.492768 1.888391 
1 1 1   24   16   36 o   21.283   0.7366   4.5933   0.3122   4.6585   0.4244   4.5163   0.4609   21.461   0.9888   21.105   1.0920 0.3563709 1.473138 
1 1 1   24   16   37 o   21.796   0.7134   4.8174   0.3003   4.8235   0.3787   4.8070   0.4929   21.853   0.8664   21.739   1.1337 0.1141243 1.426858 
1 1 1   24   16   38 o   6.1755   1.6943   0.2877   0.2913   0.2291   0.3674   0.3869   0.4779   5.6507   2.2224   6.7004   2.5581 -1.049673 3.388609 
1 1 1   24   16   39 o   20.147   0.6898   4.0868   0.2751   3.8818   0.3604   4.3731   0.4258   19.564   0.9210   20.730   1.0271 -1.165819 1.379535 
1 1 1   24   16   40 o   10.037   1.0447   1.0370   0.2051   0.9926   0.2618   1.1076   0.3302   9.7987   1.3356   10.276   1.6068 -0.4771290 2.089408 
1 1 1   24   16   41 o   4.9138   1.3147   0.1928   0.1849   0.3041   0.2428   0.0392   0.2853   5.4534   1.8577   4.3742   1.8608 1.079195 2.629380 
1 1 1   24   16   42 o   4.7049   1.2461   0.1012   0.1766  -0.1244   0.2347   0.3953   0.2680   3.3990   1.5497   6.0108   1.9517 -2.611756 2.492123 
1 1 1   24   16   43 o   3.4042   1.1069  -0.1461   0.1738  -0.0880   0.2400  -0.2102   0.2520   3.5344   1.5964   3.2740   1.5338 0.2604203 2.213826 
1 1 1   24   16   44 o   8.2073   1.0008   0.7330   0.1585   0.7486   0.2101   0.7124   0.2413   8.4229   1.2474   7.9918   1.5655 0.4311500 2.001680 
1 1 1   24   16   45 o   6.8716   1.0969   0.5373   0.1465   0.5448   0.1957   0.5278   0.2209   6.9735   1.4513   6.7696   1.6451 0.2039104 2.193798 
1 1 1   24   16   46 o   6.8210   1.1384   0.5521   0.1489   0.5857   0.1854   0.4908   0.2500   7.2612   1.3256   6.3808   1.8512 0.8804588 2.276823 
1 1 1   24   16   47 o   15.560   0.3975   2.4748   0.1217   2.5305   0.1597   2.3977   0.1881   15.796   0.5055   15.325   0.6136 0.4706831 0.7950211 
1 1 1   24   16   48 o   11.064   0.4978   1.2464   0.1080   1.1861   0.1382   1.3409   0.1730   10.753   0.6428   11.376   0.7603 -0.6233034 0.9955666 
1 1 1   24   16   49 o   5.5862   0.9528   0.3668   0.1050   0.3859   0.1400   0.3422   0.1587   5.8107   1.2409   5.3617   1.4463 0.4490156 1.905657 
1 1 1   24   16   50 o   3.7465   0.9768   0.1487   0.0979   0.1836   0.1332   0.1076   0.1445   4.0023   1.3756   3.4906   1.3872 0.5116563 1.953572 
1 1 1   24   16   51 o   4.3772   0.9654   0.2345   0.0928   0.2197   0.1222   0.2546   0.1425   4.2467   1.3095   4.5077   1.4188 -0.2609339 1.930744 
1 1 1   24   16   52 o   9.8178   0.4174   1.0053   0.0819   1.0663   0.1171   0.9470   0.1146   10.117   0.5786   9.5187   0.6019 0.5981140 0.8348907 
1 1 1   24   16   53 o   4.1175   0.8673   0.2076   0.0772   0.2369   0.1101   0.1793   0.1083   4.3955   1.2130   3.8394   1.2399 0.5560973 1.734518 
1 1 1   24   16   54 o   2.7205   0.7730   0.0398   0.0701  -0.0409   0.1011   0.1146   0.0973   2.2131   1.0118   3.2279   1.1689 -1.014774 1.545952 
1 1 1   24   16   55 o   2.2523   0.7107  -0.0176   0.0657  -0.0451   0.0913   0.0119   0.0948   2.0762   0.9543   2.4284   1.0536 -0.3522055 1.421487 
1 1 1   24   16   56 o   4.8523   0.5538   0.2291   0.0501   0.1904   0.0592   0.3266   0.0940   4.2361   0.6988   5.4685   0.8593 -1.232388 1.107592 
1 1 1   24   16   57 o   2.3238   0.7068   0.0068   0.0617  -0.0495   0.0960   0.0465   0.0805   2.1125   0.9740   2.5351   1.0246 -0.4225516 1.413685 
1 1 1   24   16   58 o   2.0578   0.6554  -0.0223   0.0568  -0.0442   0.0883  -0.0069   0.0742   2.0429   0.9387   2.0727   0.9150 -0.2983713E-01 1.310893 
1 1 1   24   16   59 o   2.9163   0.7259   0.0851   0.0541   0.1308   0.0801   0.0468   0.0734   3.3587   1.0648   2.4740   0.9870 0.8846536 1.451893 
1 1 1   24   16   60 o   3.7729   0.6378   0.1593   0.0477   0.2016   0.0717   0.1258   0.0638   4.2291   0.8771   3.3168   0.9263 0.9123163 1.275659 
1 1 1   24   16   61 o   2.1715   0.6331   0.0119   0.0470   0.0604   0.0685  -0.0311   0.0645   2.5609   0.9712   1.7820   0.8125 0.7789341 1.266248 
1 1 1   24   17    0 o   31.397   1.2258   9.9697   1.0816   9.9697   1.0816   9.9697   1.0816   31.397   1.7336   31.397   1.7336 0.000000 0.000000 
1 1 1   24   17    1 o   68.261   0.9253   46.745   1.2623   47.570   1.7606   45.873   1.8107   68.885   1.2779   67.637   1.3386 1.248329 1.850600 
1 1 1   24   17    2 o   42.097   1.0577   17.736   0.8886   18.480   1.3083   17.098   1.2109   42.911   1.5244   41.282   1.4666 1.629395 2.115312 
1 1 1   24   17    3 o   73.836   0.7591   54.609   1.1200   54.752   1.6173   54.477   1.5527   73.926   1.0938   73.745   1.0527 0.1813660 1.518137 
1 1 1   24   17    4 o   26.213   1.4469   6.9271   0.7571   6.7027   1.0939   7.1335   1.0489   25.799   2.1200   26.628   1.9696 -0.8288269 2.893733 
1 1 1   24   17    5 o   43.588   0.9586   19.076   0.8344   17.879   1.1811   20.268   1.1790   42.218   1.3987   44.958   1.3112 -2.740070 1.917201 
1 1 1   24   17    6 f   28.341   1.2029   8.0535   0.6808   7.4638   0.9415   8.6997   0.9857   27.254   1.7273   29.429   1.6747 -2.174236 2.405825 
1 1 1   24   17    7 o   44.134   0.8878   19.590   0.7800   20.275   1.0648   18.797   1.1459   44.976   1.1837   43.293   1.3234 1.682522 1.775568 
1 1 1   24   17    8 o   59.211   0.7291   35.119   0.8632   35.007   1.2079   35.237   1.2340   59.115   1.0216   59.307   1.0404 -0.1918793 1.458136 
1 1 1   24   17    9 o   30.986   1.1081   9.6655   0.6849   10.144   0.9515   9.1514   0.9867   31.788   1.4967   30.183   1.6345 1.605738 2.216243 
1 1 1   24   17   10 o   39.477   0.9389   15.635   0.7411   15.239   1.0484   16.030   1.0477   38.977   1.3450   39.978   1.3103 -1.001904 1.877755 
1 1 1   24   17   11 f   20.268   1.6211   4.1494   0.6566   4.0316   0.9375   4.2628   0.9200   19.981   2.3460   20.555   2.2378 -0.5737495 3.242125 
1 1 1   24   17   12 o   14.208   2.2360   2.1129   0.6415   1.3875   0.9003   2.8614   0.9145   11.613   3.5486   16.802   2.7214 -5.188459 4.471951 
1 1 1   24   17   13 o   46.915   0.8042   22.044   0.7541   21.012   1.0503   23.143   1.0833   45.781   1.1471   48.048   1.1273 -2.267338 1.608304 
1 1 1   24   17   14 o   61.688   0.7449   38.124   0.9120   38.012   1.2161   38.267   1.3786   61.593   0.9872   61.782   1.1157 -0.1896782 1.489738 
1 1 1   24   17   15 o   11.950   2.3749   1.5060   0.5916   1.5968   0.8194   1.4070   0.8551   12.278   3.2752   11.621   3.4401 0.6574278 4.749835 
1 1 1   24   17   16 f   35.584   0.9096   12.717   0.6471   12.992   0.9080   12.433   0.9224   35.978   1.2618   35.190   1.3106 0.7882156 1.819265 
1 1 1   24   17   17 o   23.388   1.2383   5.5290   0.5771   5.7650   0.7939   5.2646   0.8403   23.928   1.6588   22.848   1.8389 1.079826 2.476553 
1 1 1   24   17   18 o   33.482   0.8786   11.257   0.5877   11.267   0.8120   11.246   0.8516   33.501   1.2119   33.463   1.2724 0.3760910E-01 1.757160 
1 1 1   24   17   19 o   32.051   0.8896   10.332   0.5683   10.497   0.7757   10.142   0.8349   32.333   1.1996   31.769   1.3140 0.5646038 1.779201 
1 1 1   24   17   20 o   43.099   0.7072   18.612   0.6090   18.251   0.8400   19.012   0.8842   42.661   0.9846   43.537   1.0155 -0.8763504 1.414413 
1 1 1   24   17   21 o   11.599   2.0799   1.4248   0.4842   1.2475   0.6642   1.6259   0.7074   10.847   2.9740   12.351   2.9085 -1.504367 4.159824 
1 1 1   24   17   22 o   44.568   0.6589   19.909   0.5860   19.762   0.8012   20.078   0.8593   44.396   0.9024   44.741   0.9603 -0.3454628 1.317776 
1 1 1   24   17   23 f   24.736   0.9611   6.1636   0.4740   6.2081   0.6464   6.1117   0.6971   24.840   1.3011   24.632   1.4150 0.2074203 1.922247 
1 1 1   24   17   24 o   42.919   0.6288   18.483   0.5397   18.649   0.7594   18.314   0.7671   43.115   0.8806   42.724   0.8978 0.3911591 1.257580 
1 1 1   24   17   25 o   40.462   0.6173   16.392   0.4987   15.814   0.6818   17.057   0.7313   39.700   0.8587   41.225   0.8869 -1.525333 1.234514 
1 1 1   24   17   26 o   8.2338   1.9516   0.6515   0.3819   0.4878   0.5202   0.8429   0.5626   7.4601   2.7027   9.0075   2.8160 -1.547444 3.903149 
1 1 1   24   17   27 o   9.6345   1.7707   1.0085   0.3652   1.4213   0.5002   0.5376   0.5343   11.583   2.2393   7.6858   2.7435 3.897540 3.541361 
1 1 1   24   17   28 o   22.807   0.8327   5.2444   0.3793   5.2310   0.5232   5.2592   0.5508   22.780   1.1483   22.833   1.2062 -0.5215836E-01 1.665407 
1 1 1   24   17   29 o   36.663   0.5577   13.500   0.4085   13.533   0.5648   13.465   0.5914   36.713   0.7693   36.613   0.8076 0.9967804E-01 1.115354 
1 1 1   24   17   30 o   17.862   0.9354   3.2650   0.3306   3.5568   0.4503   2.9235   0.4870   18.758   1.2002   16.966   1.4351 1.791088 1.870818 
1 1 1   24   17   31 f   21.582   0.7460   4.6510   0.3202   4.2207   0.4266   5.2066   0.4847   20.452   1.0428   22.711   1.0672 -2.258636 1.492091 
1 1 1   24   17   32 o   6.1826   1.6673   0.2966   0.2854   0.2917   0.3819   0.3028   0.4295   6.0608   2.2946   6.3045   2.4197 -0.2436547 3.334649 
1 1 1   24   17   33 o   35.245   0.5081   12.517   0.3563   12.791   0.4828   12.188   0.5279   35.681   0.6766   34.809   0.7583 0.8722572 1.016268 
1 1 1   24   17   34 o   20.572   0.7032   4.3052   0.2852   4.4314   0.3763   4.1347   0.4372   20.950   0.8980   20.193   1.0825 0.7570362 1.406495 
1 1 1   24   17   35 o   5.9108   1.6681   0.2022   0.2929   0.3610   0.4707   0.1018   0.3743   6.6024   2.5334   5.2193   2.1708 1.383129 3.336233 
1 1 1   24   17   36 o   13.160   0.9036   1.7582   0.2364   1.6375   0.3145   1.9151   0.3587   12.654   1.2426   13.667   1.3121 -1.013392 1.807124 
1 1 1   24   17   37 o   21.348   0.5983   4.6138   0.2541   4.6339   0.3428   4.5893   0.3786   21.413   0.8004   21.283   0.8895 0.1296921 1.196590 
1 1 1   24   17   38 o   5.7515   1.4982   0.2897   0.2274   0.1969   0.3007   0.4137   0.3476   5.1464   2.0141   6.3566   2.2184 -1.210263 2.996355 
1 1 1   24   17   39 o   14.716   0.7627   2.3296   0.2088   2.5944   0.2620   1.8683   0.3458   15.995   0.8190   13.437   1.2868 2.557705 1.525358 
1 1 1   24   17   40 o   13.846   0.8092   1.9779   0.2236   1.9486   0.3056   2.0116   0.3281   13.748   1.1113   13.943   1.1766 -0.1951857 1.618479 
1 1 1   24   17   41 o   15.062   0.7001   2.3327   0.2108   2.2433   0.2924   2.4295   0.3041   14.762   0.9902   15.362   0.9898 -0.6003952 1.400121 
1 1 1   24   17   42 o   4.7381   1.2623   0.1971   0.1640   0.1314   0.2215   0.2769   0.2441   4.2920   1.7137   5.1841   1.8539 -0.8920188 2.524620 
1 1 1   24   17   43 o   4.5796   1.1860   0.1967   0.1437   0.1269   0.1952   0.2792   0.2122   4.0849   1.6157   5.0743   1.7367 -0.9894252 2.372038 
1 1 1   24   17   44 o   3.2452   1.0251  -0.0474   0.1372  -0.0023   0.1896  -0.0971   0.1989   3.3846   1.4792   3.1058   1.4197 0.2788033 2.050258 
1 1 1   24   17   45 o   5.8755   1.0634   0.3962   0.1246   0.3683   0.1646   0.4335   0.1905   5.6579   1.4486   6.0931   1.5571 -0.4351444 2.126749 
1 1 1   24   17   46 o   4.9530   1.0694   0.2831   0.1154   0.2531   0.1566   0.3188   0.1708   4.6956   1.4884   5.2104   1.5359 -0.5147877 2.138754 
1 1 1   24   17   47 o   14.820   0.3808   2.2341   0.1103   2.2168   0.1414   2.2611   0.1762   14.776   0.4783   14.863   0.5928 -0.8696556E-01 0.7616688 
1 1 1   24   17   48 o   14.519   0.3341   2.1529   0.0931   2.1733   0.1167   2.1173   0.1544   14.651   0.3984   14.388   0.5366 0.2621918 0.6682907 
1 1 1   24   17   49 o   6.6504   0.6656   0.4679   0.0874   0.3936   0.1137   0.5750   0.1366   6.0203   0.9447   7.2805   0.9379 -1.260219 1.331162 
1 1 1   24   17   50 f   6.1220   0.6927   0.4123   0.0807   0.2993   0.1071   0.5609   0.1228   5.0559   1.0906   7.1881   0.8545 -2.132212 1.385488 
1 1 1   24   17   51 o   2.9767   0.8605   0.0665   0.0798   0.0431   0.1028   0.1020   0.1267   2.7019   1.1315   3.2515   1.2969 -0.5495477 1.721098 
1 1 1   24   17   52 o   6.9696   0.4745   0.5129   0.0661   0.5084   0.0917   0.5177   0.0954   6.9441   0.6602   6.9952   0.6817 -0.5115032E-01 0.9490095 
1 1 1   24   17   53 f   6.3469   0.4656   0.4261   0.0588   0.4666   0.0826   0.3843   0.0838   6.6736   0.6187   6.0202   0.6960 0.6533914 0.9312133 
1 1 1   24   17   54 o   2.6843   0.7302   0.0584   0.0578   0.1036   0.0819   0.0135   0.0816   3.0709   1.0765   2.2977   0.9869 0.7732241 1.460418 
1 1 1   24   17   55 o   2.3544   0.6614   0.0269   0.0513   0.0825   0.0701  -0.0372   0.0753   2.8026   0.9946   1.9063   0.8722 0.8962122 1.322895 
1 1 1   24   17   56 o   2.1253   0.6418   0.0057   0.0495  -0.0261   0.0702   0.0373   0.0699   1.8951   0.8592   2.3554   0.9536 -0.4602774 1.283621 
1 1 1   24   17   57 o   2.3294   0.6584   0.0392   0.0465   0.0515   0.0600   0.0206   0.0737   2.3988   0.9089   2.2600   0.9528 0.1388357 1.316834 
1 1 1   24   17   58 o   3.4059   0.6675   0.1335   0.0475   0.1134   0.0677   0.1529   0.0666   3.1548   0.9747   3.6570   0.9124 -0.5022275 1.335081 
1 1 1   24   17   59 o   2.4523   0.6414   0.0481   0.0449   0.0015   0.0636   0.0945   0.0634   1.9873   0.8627   2.9172   0.9495 -0.9298843 1.282897 
1 1 1   24   17   60 o   2.3982   0.6240   0.0505   0.0409   0.0805   0.0582   0.0214   0.0574   2.7275   0.9094   2.0689   0.8546 0.6585698 1.247936 
1 1 1   24   18    0 o   31.331   1.0430   9.9013   0.9199   9.9013   0.9199   9.9013   0.9199   31.331   1.4750   31.331   1.4750 0.000000 0.000000 
1 1 1   24   18    1 o   34.409   0.9669   11.889   0.6647   11.275   0.9404   12.502   0.9397   33.517   1.4028   35.300   1.3310 -1.783546 1.933736 
1 1 1   24   18    2 o   21.106   1.5579   4.5165   0.6540   4.2337   0.9572   4.7641   0.8956   20.471   2.3378   21.740   2.0597 -1.269178 3.115715 
1 1 1   24   18    3 o   34.479   1.1153   12.007   0.7540   11.614   1.1790   12.278   0.9808   33.983   1.7348   34.976   1.4021 -0.9928818 2.230527 
1 1 1   24   18    4 o   26.929   1.2351   7.2972   0.6646   6.9173   0.9378   7.6806   0.9420   26.220   1.7883   27.637   1.7042 -1.416540 2.470256 
1 1 1   24   18    5 f   39.176   0.9328   15.358   0.7295   14.747   0.9953   16.067   1.0723   38.339   1.2980   40.014   1.3399 -1.674416 1.865547 
1 1 1   24   18    6 f   72.968   0.8055   53.308   1.1503   53.027   1.4793   53.738   1.8294   72.745   1.0168   73.192   1.2497 -0.4470978 1.611070 
1 1 1   24   18    7 o   47.389   0.8331   22.529   0.7893   22.030   1.1223   23.018   1.1103   46.867   1.1973   47.911   1.1587 -1.043972 1.666130 
1 1 1   24   18    8 o   55.112   0.7733   30.423   0.8513   30.994   1.2399   29.913   1.1708   55.599   1.1151   54.626   1.0716 0.9724846 1.546545 
1 1 1   24   18    9 o   72.842   0.6578   53.122   0.9578   52.066   1.3280   54.267   1.3827   72.089   0.9211   73.594   0.9394 -1.504990 1.315659 
1 1 1   24   18   10 o   25.295   1.1896   6.4160   0.5993   5.6325   0.8227   7.3018   0.8747   23.650   1.7393   26.940   1.6235 -3.289543 2.379256 
1 1 1   24   18   11 o   25.831   1.1317   6.7148   0.5845   6.5325   0.8256   6.8981   0.8277   25.478   1.6203   26.185   1.5804 -0.7071285 2.263412 
1 1 1   24   18   12 o   26.160   1.1139   6.8702   0.5821   6.4885   0.8014   7.2964   0.8469   25.392   1.5781   26.927   1.5725 -1.535082 2.227807 
1 1 1   24   18   13 o   47.658   0.7027   22.770   0.6695   22.688   0.9336   22.857   0.9607   47.571   0.9812   47.745   1.0061 -0.1737175 1.405379 
1 1 1   24   18   14 o   6.5032   2.0157  -0.3289   0.5410   0.2395   0.7068  -1.1332   0.8407   7.4381   3.0240   5.5684   2.6659 1.869702 4.031323 
1 1 1   24   18   15 o   32.179   0.8699   10.367   0.5587   9.5248   0.7678   11.314   0.8146   30.793   1.2467   33.565   1.2134 -2.772303 1.739719 
1 1 1   24   18   16 o   11.225   2.2323   1.3312   0.5249   1.1438   0.7373   1.5238   0.7474   10.500   3.2121   11.951   3.1009 -1.451197 4.464653 
1 1 1   24   18   17 o   71.356   0.6191   51.025   0.8834   52.059   1.2606   50.027   1.2384   72.066   0.8746   70.646   0.8765 1.420280 1.238241 
1 1 1   24   18   18 o   18.868   1.3452   3.6122   0.5059   3.9227   0.7115   3.2947   0.7194   19.702   1.8056   18.035   1.9945 1.666761 2.690384 
1 1 1   24   18   19 o   16.485   1.4422   2.7563   0.4754   2.7164   0.6641   2.7982   0.6809   16.364   2.0291   16.605   2.0501 -0.2418594 2.884453 
1 1 1   24   18   20 o   15.760   1.5050   2.5330   0.4733   2.6603   0.6600   2.3982   0.6791   16.180   2.0396   15.340   2.2135 0.8393145 3.009964 
1 1 1   24   18   21 o   38.644   0.6933   14.996   0.5356   14.977   0.7470   15.015   0.7684   38.622   0.9671   38.666   0.9936 -0.4367447E-01 1.386540 
1 1 1   24   18   22 o   40.249   0.6575   16.246   0.5277   16.010   0.7166   16.524   0.7799   39.937   0.8971   40.561   0.9614 -0.6241531 1.314985 
1 1 1   24   18   23 o   51.178   0.5768   26.270   0.5874   26.177   0.7915   26.383   0.8765   51.086   0.7746   51.270   0.8548 -0.1835747 1.153571 
1 1 1   24   18   24 o   18.320   1.0689   3.4111   0.3899   3.5826   0.5357   3.2179   0.5685   18.825   1.4229   17.816   1.5954 1.008944 2.137763 
1 1 1   24   18   25 o   5.8563   1.7279  -0.0235   0.3633   0.3569   0.5019  -0.4424   0.5266   6.8700   2.6218   4.8427   2.2513 2.027308 3.455749 
1 1 1   24   18   26 o   15.261   1.1605   2.3706   0.3528   2.3676   0.4784   2.3742   0.5225   15.262   1.5671   15.260   1.7120 0.2611160E-02 2.320975 
1 1 1   24   18   27 o   7.3659   1.8282   0.5157   0.3347   0.5842   0.4569   0.4365   0.4916   7.6272   2.5484   7.1046   2.6219 0.5225511 3.656335 
1 1 1   24   18   28 o   15.953   1.0592   2.6009   0.3365   2.8206   0.4700   2.3699   0.4819   16.662   1.4104   15.243   1.5808 1.419694 2.118490 
1 1 1   24   18   29 o   6.6348   1.7406   0.3764   0.3075   0.3990   0.4209   0.3505   0.4504   6.6813   2.4301   6.5883   2.4926 0.9295893E-01 3.481116 
1 1 1   24   18   30 o   26.660   0.6306   7.1683   0.3353   7.2587   0.4590   7.0649   0.4910   26.848   0.8548   26.471   0.9275 0.3771381 1.261292 
1 1 1   24   18   31 o   7.3148   1.6408   0.4979   0.2820   0.2348   0.3683   0.8707   0.4385   5.7308   2.2317   8.8989   2.4059 -3.168196 3.281569 
1 1 1   24   18   32 o   7.5801   1.5271   0.5621   0.2640   0.2206   0.3509   1.0075   0.4007   5.5667   2.1762   9.5935   2.1428 -4.026813 3.054110 
1 1 1   24   18   33 o   5.7288   1.5247   0.2593   0.2468   0.4074   0.3324   0.0774   0.3685   6.3616   2.1736   5.0960   2.1387 1.265649 3.049394 
1 1 1   24   18   34 o   16.318   0.9049   2.7821   0.2874   2.4421   0.4438   3.0277   0.3772   15.389   1.4420   17.246   1.0937 -1.857299 1.809842 
1 1 1   24   18   35 o   11.745   1.0040   1.4225   0.2353   1.3680   0.3206   1.4862   0.3466   11.509   1.3927   11.981   1.4464 -0.4723511 2.007922 
1 1 1   24   18   36 o   11.757   0.9477   1.4361   0.2210   1.4936   0.2981   1.3659   0.3293   12.048   1.2372   11.466   1.4360 0.5825977 1.895485 
1 1 1   24   18   37 o   18.899   0.6302   3.6439   0.2276   3.6746   0.2836   3.5883   0.3813   19.059   0.7441   18.740   1.0173 0.3185081 1.260389 
1 1 1   24   18   38 o   17.811   0.5570   3.2365   0.1969   3.3635   0.2657   3.0821   0.2931   18.219   0.7292   17.403   0.8422 0.8166599 1.114051 
1 1 1   24   18   39 o   10.097   0.9651   1.0755   0.1943   0.9718   0.2713   1.1848   0.2785   9.5768   1.4163   10.617   1.3115 -1.039872 1.930275 
1 1 1   24   18   40 o   7.8822   1.1048   0.6919   0.1677   0.7093   0.2309   0.6726   0.2440   8.0218   1.4947   7.7427   1.6273 0.2790480 2.209560 
1 1 1   24   18   41 o   4.2710   1.2039   0.1286   0.1574   0.1984   0.2187   0.0536   0.2267   4.6109   1.7393   3.9312   1.6649 0.6797657 2.407717 
1 1 1   24   18   42 o   6.5747   1.2056   0.5069   0.1612   0.4243   0.2289   0.5883   0.2271   6.0088   1.7803   7.1406   1.6263 -1.131815 2.411272 
1 1 1   24   18   43 o   7.2778   1.0351   0.5972   0.1479   0.4892   0.2061   0.7120   0.2124   6.4665   1.6004   8.0891   1.3131 -1.622616 2.070115 
1 1 1   24   18   44 o   7.2468   0.9706   0.6103   0.1346   0.4446   0.1988   0.7505   0.1829   6.1139   1.6054   8.3796   1.0913 -2.265626 1.941207 
1 1 1   24   18   45 o   3.8342   1.0144   0.1315   0.1125   0.2230   0.1503   0.0151   0.1696   4.4315   1.4618   3.2369   1.4069 1.194520 2.028780 
1 1 1   24   18   46 o   3.7321   0.9953   0.1364   0.1009   0.1241   0.1352   0.1520   0.1514   3.5977   1.3643   3.8666   1.4495 -0.2688661 1.990599 
1 1 1   24   18   47 o   3.1786   0.9366   0.0482   0.0979  -0.0010   0.1260   0.1231   0.1553   2.7229   1.1980   3.6343   1.4400 -0.9113531 1.873176 
1 1 1   24   18   48 o   4.7236   0.8535   0.2724   0.0871   0.3926   0.1212   0.1439   0.1253   5.8476   1.0769   3.5997   1.3243 2.247957 1.706904 
1 1 1   24   18   49 o   4.3271   0.8677   0.2278   0.0781   0.2059   0.1041   0.2562   0.1182   4.1105   1.1949   4.5437   1.2586 -0.4331827 1.735451 
1 1 1   24   18   50 o   2.5519   0.7836   0.0158   0.0741   0.0135   0.1007   0.0186   0.1094   2.4962   1.0844   2.6075   1.1315 -0.1113136 1.567263 
1 1 1   24   18   51 f   2.9402   0.8176   0.0785   0.0694   0.0706   0.0903   0.0898   0.1083   2.8098   1.1029   3.0706   1.2071 -0.2608278 1.635108 
1 1 1   24   18   52 f   2.5362   0.7411   0.0325   0.0633  -0.0113   0.0907   0.0741   0.0884   2.2457   0.9988   2.8267   1.0950 -0.5809555 1.482132 
1 1 1   24   18   53 o   2.8667   0.7315   0.0838   0.0554   0.1147   0.0759   0.0486   0.0810   3.1764   1.0389   2.5569   1.0301 0.6194360 1.462996 
1 1 1   24   18   54 o   2.6194   0.6885   0.0539   0.0522  -0.0027   0.0731   0.1128   0.0745   2.0854   0.9149   3.1535   1.0292 -1.068133 1.377060 
1 1 1   24   18   55 o   2.0863   0.6381   0.0032   0.0494   0.0185   0.0688  -0.0129   0.0708   2.1860   0.9212   1.9865   0.8832 0.1994922 1.276183 
1 1 1   24   18   56 o   2.4216   0.6650   0.0411   0.0470   0.0118   0.0617   0.0813   0.0724   2.0418   0.8670   2.8015   1.0087 -0.7597153 1.330078 
1 1 1   24   18   57 o   2.2807   0.6401   0.0338   0.0430   0.0162   0.0552   0.0611   0.0688   1.9915   0.8312   2.5700   0.9737 -0.5785127 1.280263 
1 1 1   24   18   58 o   1.9494   0.6085  -0.0078   0.0464  -0.0071   0.0672  -0.0083   0.0641   1.9752   0.8713   1.9237   0.8497 0.5149579E-01 1.216991 
1 1 1   24   18   59 o   2.8212   0.6241   0.0867   0.0398   0.1113   0.0577   0.0642   0.0551   3.1350   0.8825   2.5074   0.8826 0.6276071 1.248120 
1 1 1   24   19    0 o   19.247   1.4742   3.8537   0.7860   3.8537   0.7860   3.8537   0.7860   19.247   2.0848   19.247   2.0848 0.000000 0.000000 
1 1 1   24   19    1 o   29.992   0.9676   9.0416   0.5798   9.5548   0.8239   8.5379   0.8162   30.839   1.3358   29.145   1.4002 1.693897 1.935190 
1 1 1   24   19    2 o   37.015   0.8661   13.667   0.6387   14.786   0.9554   12.763   0.8589   38.374   1.2449   35.657   1.2044 2.717400 1.732121 
1 1 1   24   19    3 o   47.626   0.7249   22.728   0.6899   23.173   0.9997   22.323   0.9533   48.069   1.0398   47.183   1.0102 0.8859406 1.449713 
1 1 1   24   19    4 o   13.306   2.1226   1.8837   0.5524   1.7731   0.7800   1.9949   0.7823   12.902   3.0644   13.711   2.9378 -0.8093395 4.245139 
1 1 1   24   19    5 o   27.016   1.1497   7.3546   0.6209   7.5192   0.8721   7.1854   0.8842   27.326   1.5958   26.706   1.6555 0.6204605 2.299364 
1 1 1   24   19    6 f   41.731   0.7905   17.450   0.6592   16.500   0.9141   18.478   0.9516   40.549   1.1272   42.913   1.1087 -2.363831 1.581092 
1 1 1   24   19    7 o   46.553   0.8078   21.745   0.7461   21.703   0.9935   21.800   1.1297   46.512   1.0680   46.594   1.2123 -0.8186340E-01 1.615682 
1 1 1   24   19    8 o   50.294   0.7075   25.351   0.7113   24.327   0.9927   26.432   1.0198   49.250   1.0078   51.339   0.9932 -2.088490 1.414953 
1 1 1   24   19    9 f   27.207   1.1243   7.4562   0.6116   7.6904   0.8701   7.2274   0.8599   27.631   1.5745   26.782   1.6054 0.8485794 2.248612 
1 1 1   24   19   10 o   34.457   0.9065   11.931   0.6246   11.932   0.8921   11.930   0.8748   34.456   1.2945   34.457   1.2694 -0.1049042E-02 1.813076 
1 1 1   24   19   11 o   40.693   0.8140   16.642   0.6612   16.362   0.9610   16.893   0.9112   40.362   1.1905   41.024   1.1106 -0.6620178 1.628094 
1 1 1   24   19   12 o   41.426   0.7547   17.215   0.6234   17.324   0.9200   17.122   0.8476   41.542   1.1073   41.310   1.0259 0.2317276 1.509473 
1 1 1   24   19   13 o   48.831   0.6473   23.902   0.6319   23.615   0.8804   24.206   0.9075   48.530   0.9071   49.131   0.9235 -0.6003723 1.294518 
1 1 1   24   19   14 o   11.654   2.0794   1.4721   0.4849   1.6311   0.6413   1.2598   0.7411   12.389   2.6645   10.919   3.1931 1.470120 4.158795 
1 1 1   24   19   15 o   24.440   1.0140   6.0889   0.4898   6.8115   0.6730   5.2748   0.7143   26.018   1.2933   22.863   1.5621 3.154840 2.027961 
1 1 1   24   19   16 o   28.389   0.8445   8.1011   0.4791   7.9749   0.6632   8.2389   0.6930   28.161   1.1776   28.618   1.2107 -0.4576378 1.688951 
1 1 1   24   19   17 o   43.098   0.6320   18.614   0.5442   18.076   0.7497   19.212   0.7912   42.443   0.8832   43.753   0.9042 -1.309601 1.263945 
1 1 1   24   19   18 o   40.604   0.6340   16.563   0.5143   16.911   0.7159   16.192   0.7394   41.050   0.8720   40.159   0.9206 0.8908920 1.268029 
1 1 1   24   19   19 o   19.682   1.0517   3.8990   0.4129   3.6846   0.5594   4.1556   0.6119   19.093   1.4650   20.270   1.5093 -1.177179 2.103334 
1 1 1   24   19   20 o   36.484   0.6413   13.368   0.4677   13.339   0.6501   13.398   0.6733   36.447   0.8919   36.522   0.9218 -0.7497025E-01 1.282638 
1 1 1   24   19   21 o   22.121   0.8988   4.9601   0.3958   5.3873   0.5520   4.5081   0.5678   23.117   1.1940   21.124   1.3439 1.992943 1.797677 
1 1 1   24   19   22 o   10.763   1.7841   1.2391   0.3785   1.0235   0.5165   1.4893   0.5563   9.7409   2.6014   11.784   2.4423 -2.043437 3.568233 
1 1 1   24   19   23 o   33.021   0.6525   10.970   0.4306   11.037   0.5998   10.898   0.6187   33.129   0.9053   32.913   0.9398 0.2157288 1.304944 
1 1 1   24   19   24 o   27.775   0.7016   7.7787   0.3890   7.9134   0.5368   7.6297   0.5645   28.035   0.9574   27.515   1.0258 0.5208111 1.403165 
1 1 1   24   19   25 o   10.982   1.5901   1.3033   0.3419   1.5691   0.4711   1.0075   0.4971   12.348   1.9079   9.6167   2.5444 2.730845 3.180269 
1 1 1   24   19   26 o   19.653   0.8694   3.9302   0.3400   4.1547   0.4673   3.6777   0.4956   20.267   1.1529   19.039   1.3016 1.228466 1.738795 
1 1 1   24   19   27 o   9.4797   1.6893   0.9837   0.3199   1.0118   0.4349   0.9506   0.4722   9.6424   2.2868   9.3170   2.4870 0.3253870 3.378535 
1 1 1   24   19   28 o   9.0990   1.6895   0.9154   0.3200   1.1743   0.4448   0.6374   0.4608   10.395   2.2063   7.8030   2.5592 2.591903 3.378910 
1 1 1   24   19   29 o   24.137   0.6649   5.8810   0.3205   5.7837   0.4396   5.9914   0.4682   23.930   0.9184   24.344   0.9616 -0.4141521 1.329737 
1 1 1   24   19   30 o   8.6998   1.5403   0.8346   0.2665   0.8438   0.3568   0.8230   0.4008   8.7778   2.0644   8.6219   2.2865 0.1559505 3.080609 
1 1 1   24   19   31 o   16.437   0.8308   2.7362   0.2698   2.6389   0.3524   2.8740   0.4194   16.108   1.0940   16.767   1.2506 -0.6589336 1.661563 
1 1 1   24   19   32 o   27.902   0.5383   7.8827   0.2972   8.0504   0.3950   7.6640   0.4510   28.265   0.6988   27.540   0.8189 0.7256622 1.076501 
1 1 1   24   19   33 o   10.920   1.4032   1.3338   0.2832   1.1576   0.4696   1.4345   0.3550   10.097   2.3645   11.744   1.5116 -1.646922 2.806410 
1 1 1   24   19   34 o   25.581   0.5501   6.5911   0.2793   6.8548   0.4252   6.3909   0.3705   26.014   0.8173   25.148   0.7365 0.8654766 1.100227 
1 1 1   24   19   35 o   5.7709   1.4203   0.3289   0.2119   0.4767   0.2836   0.1421   0.3188   6.5665   1.9889   4.9753   2.0282 1.591235 2.840624 
1 1 1   24   19   36 o   20.211   0.5618   4.1638   0.2261   4.3255   0.3099   3.9796   0.3308   20.649   0.7503   19.773   0.8364 0.8769627 1.123630 
1 1 1   24   19   37 o   12.703   0.7006   1.6631   0.1777   1.6965   0.2454   1.6263   0.2575   12.850   0.9549   12.555   1.0255 0.2944536 1.401257 
1 1 1   24   19   38 o   4.5754   1.2349   0.1749   0.1619   0.2605   0.2209   0.0755   0.2381   5.0198   1.7669   4.1310   1.7256 0.8887944 2.469783 
1 1 1   24   19   39 o   7.5513   1.0774   0.6608   0.1567   0.8020   0.2074   0.4732   0.2391   8.7209   1.1890   6.3817   1.7970 2.339217 2.154734 
1 1 1   24   19   40 o   8.6114   0.8220   0.7780   0.1407   0.7112   0.1872   0.8650   0.2135   8.1992   1.1413   9.0236   1.1832 -0.8243570 1.643947 
1 1 1   24   19   41 o   7.7461   0.8936   0.6512   0.1345   0.5536   0.1833   0.7649   0.1979   7.0331   1.3511   8.4590   1.1698 -1.425932 1.787162 
1 1 1   24   19   42 o   11.434   0.5743   1.3542   0.1308   1.3350   0.1764   1.3777   0.1948   11.361   0.7764   11.506   0.8464 -0.1444407 1.148607 
1 1 1   24   19   43 o   4.6441   1.0971   0.2322   0.1238   0.1355   0.1664   0.3519   0.1852   3.8674   1.5014   5.4209   1.6001 -1.553480 2.194197 
1 1 1   24   19   44 o   3.5914   1.0175   0.1041   0.1100   0.1128   0.1423   0.0911   0.1734   3.5646   1.3873   3.6181   1.4889 -0.5342412E-01 2.035041 
1 1 1   24   19   45 o   6.9006   0.7643   0.5240   0.1052   0.5359   0.1446   0.5105   0.1532   7.0121   1.0309   6.7890   1.1285 0.2231245 1.528520 
1 1 1   24   19   46 o   10.363   0.4411   1.1179   0.0909   0.9796   0.1274   1.2614   0.1298   9.6864   0.6578   11.039   0.5880 -1.352399 0.8822724 
1 1 1   24   19   47 o   9.3757   0.4641   0.9470   0.0826   1.0065   0.1040   0.8456   0.1358   9.8667   0.5271   8.8848   0.7640 0.9818687 0.9281932 
1 1 1   24   19   48 o   6.7405   0.5806   0.4928   0.0777   0.5688   0.1115   0.4211   0.1083   7.2803   0.7656   6.2007   0.8731 1.079550 1.161256 
1 1 1   24   19   49 o   10.853   0.3338   1.2094   0.0720   1.1987   0.0967   1.2226   0.1080   10.815   0.4470   10.891   0.4959 -0.7662296E-01 0.6676431 
1 1 1   24   19   50 o   6.6011   0.4778   0.4593   0.0629   0.4452   0.0853   0.4762   0.0931   6.5004   0.6559   6.7018   0.6949 -0.2014575 0.9555880 
1 1 1   24   19   51 o   4.6086   0.6697   0.2452   0.0598   0.2736   0.0789   0.2071   0.0916   5.0411   0.7830   4.1761   1.0867 0.8650575 1.339414 
1 1 1   24   19   52 o   5.1412   0.5102   0.2849   0.0517   0.3202   0.0709   0.2448   0.0756   5.5185   0.6421   4.7639   0.7931 0.7545881 1.020402 
1 1 1   24   19   53 o   2.3010   0.6724   0.0245   0.0509  -0.0011   0.0691   0.0547   0.0751   2.0434   0.8931   2.5585   1.0054 -0.5151534 1.344778 
1 1 1   24   19   54 o   2.0293   0.6246  -0.0064   0.0488   0.0272   0.0690  -0.0398   0.0689   2.2601   0.9357   1.7984   0.8276 0.4617243 1.249172 
1 1 1   24   19   55 o   3.5416   0.5878   0.1423   0.0415   0.1768   0.0581   0.1066   0.0592   4.0118   0.7521   3.0715   0.9035 0.9402955 1.175610 
1 1 1   24   19   56 o   1.9132   0.6100  -0.0245   0.0497  -0.0120   0.0721  -0.0359   0.0686   2.0096   0.8924   1.8169   0.8319 0.1927469 1.220037 
1 1 1   24   19   57 o   2.2484   0.6425   0.0331   0.0447   0.0389   0.0636   0.0275   0.0629   2.3053   0.9188   2.1916   0.8982 0.1137688 1.284913 
1 1 1   24   20    0 o   29.417   0.8782   8.7212   0.7279   8.7212   0.7279   8.7212   0.7279   29.417   1.2420   29.417   1.2420 0.000000 0.000000 
1 1 1   24   20    1 o   16.537   1.5333   2.7814   0.5035   2.7342   0.7551   2.8192   0.6756   16.395   2.3029   16.680   2.0251 -0.2851219 3.066627 
1 1 1   24   20    2 o   38.907   0.7330   15.193   0.5701   14.531   0.8029   15.865   0.8095   38.051   1.0550   39.763   1.0179 -1.712399 1.466010 
1 1 1   24   20    3 o   29.018   0.9070   8.4610   0.5259   8.5885   0.7620   8.3450   0.7268   29.224   1.3037   28.812   1.2613 0.4120197 1.813936 
1 1 1   24   20    4 o   18.720   1.3535   3.5433   0.5062   3.7701   0.7283   3.3312   0.7042   19.302   1.8866   18.138   1.9411 1.164614 2.706910 
1 1 1   24   20    5 o   24.586   1.0688   6.0884   0.5242   6.0454   0.7149   6.1384   0.7709   24.499   1.4590   24.673   1.5623 -0.1748390 2.137648 
1 1 1   24   20    6 o   16.112   1.5189   2.6536   0.4862   2.9258   0.6772   2.3639   0.6986   16.987   1.9932   15.236   2.2926 1.751866 3.037880 
1 1 1   24   20    7 o   18.218   1.4178   3.3611   0.5125   3.3203   0.6814   3.4142   0.7777   18.106   1.8816   18.329   2.1214 -0.2227802 2.835660 
1 1 1   24   20    8 o   29.564   0.8697   8.8142   0.5127   9.2145   0.7092   8.3759   0.7421   30.277   1.1712   28.852   1.2861 1.425787 1.739445 
1 1 1   24   20    9 o   26.186   0.9946   6.9139   0.5206   7.0786   0.7311   6.7443   0.7416   26.506   1.3792   25.865   1.4335 0.6412544 1.989252 
1 1 1   24   20   10 o   8.3898   2.0773   0.5302   0.4742  -0.0341   0.6653   1.1128   0.6760   6.5100   2.8074   10.270   3.0626 -3.759635 4.154596 
1 1 1   24   20   11 o   17.569   1.3752   3.1334   0.4815   3.5130   0.6953   2.7838   0.6674   18.601   1.8691   16.538   2.0178 2.063341 2.750426 
1 1 1   24   20   12 o   29.903   0.8345   8.9766   0.4977   8.7114   0.6752   9.2922   0.7365   29.426   1.1473   30.381   1.2121 -0.9546299 1.668999 
1 1 1   24   20   13 o   31.500   0.8386   9.9927   0.5281   9.6685   0.7478   10.315   0.7458   30.986   1.2067   32.013   1.1648 -1.026829 1.677154 
1 1 1   24   20   14 o   41.390   0.7203   17.208   0.5934   17.108   0.7998   17.332   0.8851   41.265   0.9691   41.514   1.0660 -0.2486267 1.440680 
1 1 1   24   20   15 o   23.912   0.9901   5.7761   0.4735   5.8431   0.6694   5.7090   0.6698   24.052   1.3916   23.771   1.4089 0.2805309 1.980271 
1 1 1   24   20   16 o   8.0413   1.9748   0.5962   0.3920   0.4205   0.5345   0.8006   0.5766   7.2433   2.7218   8.8392   2.8621 -1.595869 3.949621 
1 1 1   24   20   17 o   28.641   0.7275   8.2619   0.4159   8.3961   0.5733   8.1127   0.6043   28.893   0.9922   28.389   1.0643 0.5040207 1.455014 
1 1 1   24   20   18 o   6.4822   1.8358   0.2243   0.3666   0.3591   0.5016   0.0699   0.5370   6.8702   2.6214   6.0943   2.5709 0.7758880 3.671688 
1 1 1   24   20   19 o   8.4463   1.8773   0.7432   0.3532   0.6831   0.4873   0.8098   0.5128   8.1457   2.6303   8.7468   2.6792 -0.6011572 3.754564 
1 1 1   24   20   20 o   8.2550   1.8206   0.7059   0.3351   0.5794   0.4600   0.8489   0.4893   7.6148   2.5570   8.8952   2.5924 -1.280451 3.641254 
1 1 1   24   20   21 o   38.528   0.5415   14.877   0.4166   14.321   0.5699   15.515   0.6106   37.760   0.7547   39.297   0.7769 -1.536858 1.083095 
1 1 1   24   20   22 o   27.376   0.6447   7.5354   0.3522   7.3972   0.4800   7.6967   0.5183   27.110   0.8852   27.643   0.9375 -0.5326061 1.289418 
1 1 1   24   20   23 o   18.692   0.8603   3.5593   0.3197   3.8707   0.4435   3.2225   0.4613   19.563   1.1335   17.820   1.2943 1.743546 1.720517 
1 1 1   24   20   24 o   10.607   1.5319   1.2220   0.3124   1.2906   0.4199   1.1369   0.4674   11.003   1.9803   10.211   2.3378 0.7916222 3.063803 
1 1 1   24   20   25 o   11.891   1.3110   1.5051   0.2993   1.6960   0.4091   1.2853   0.4391   12.852   1.5916   10.929   2.0836 1.922864 2.621923 
1 1 1   24   20   26 o   8.0650   1.6510   0.7122   0.2840   0.8206   0.3930   0.5936   0.4110   8.6425   2.2513   7.4876   2.4154 1.154914 3.301933 
1 1 1   24   20   27 o   7.6547   1.5057   0.6367   0.2656   0.9869   0.3610   0.2239   0.3920   9.5413   1.9592   5.7682   2.2870 3.773088 3.011485 
1 1 1   24   20   28 o   36.636   0.5575   13.625   0.4032   14.139   0.5354   12.952   0.6130   37.467   0.7144   35.806   0.8561 1.661694 1.115001 
1 1 1   24   20   29 o   10.721   1.3298   1.2326   0.2773   1.2895   0.3792   1.1671   0.4066   11.113   1.7059   10.330   2.0405 0.7831049 2.659655 
1 1 1   24   20   30 o   7.4422   1.5815   0.6124   0.2540   0.6141   0.3493   0.6105   0.3701   7.4500   2.1966   7.4344   2.2759 0.1555204E-01 3.163023 
1 1 1   24   20   31 o   16.681   0.7503   2.8582   0.2485   3.0431   0.3396   2.6450   0.3647   17.290   0.9821   16.072   1.1345 1.217834 1.500548 
1 1 1   24   20   32 o   7.9169   1.3550   0.7065   0.2139   0.8223   0.2924   0.5733   0.3136   8.6707   1.7475   7.1631   2.0714 1.507644 2.710073 
1 1 1   24   20   33 o   25.728   0.4566   6.6909   0.2341   6.7830   0.3192   6.5837   0.3445   25.931   0.6154   25.525   0.6748 0.4061184 0.9132873 
1 1 1   24   20   34 o   8.0472   1.2565   0.7308   0.1966   0.7852   0.2673   0.6667   0.2902   8.4392   1.6425   7.6552   1.9018 0.7840304 2.512923 
1 1 1   24   20   35 o   6.2309   1.3518   0.4360   0.1833   0.3975   0.2433   0.4864   0.2787   5.9500   1.8501   6.5117   1.9713 -0.5617003 2.703499 
1 1 1   24   20   36 o   10.470   0.8120   1.1633   0.1671   1.2880   0.2254   1.0113   0.2488   11.154   1.0105   9.7867   1.2712 1.366981 1.623904 
1 1 1   24   20   37 o   19.759   0.4277   3.9840   0.1675   4.1740   0.2260   3.7521   0.2496   20.307   0.5564   19.211   0.6497 1.095741 0.8553947 
1 1 1   24   20   38 o   4.9505   1.2204   0.2653   0.1482   0.2478   0.1997   0.2867   0.2209   4.8026   1.6810   5.0984   1.7697 -0.2957253 2.440829 
1 1 1   24   20   39 o   13.800   0.5154   1.9578   0.1417   1.9809   0.1926   1.9306   0.2091   13.906   0.6926   13.694   0.7635 0.2124939 1.030829 
1 1 1   24   20   40 o   3.6159   1.0608   0.0405   0.1356   0.1719   0.1849  -0.1124   0.1995   4.2061   1.5953   3.0257   1.3985 1.180450 2.121534 
1 1 1   24   20   41 o   9.9402   0.5997   1.0444   0.1172   1.1135   0.1557   0.9540   0.1780   10.371   0.7505   9.5098   0.9356 0.8606663 1.199423 
1 1 1   24   20   42 o   3.3233   0.9741   0.0541   0.1097   0.1213   0.1508  -0.0214   0.1598   3.6701   1.4284   2.9765   1.3248 0.6935632 1.948220 
1 1 1   24   20   43 o   8.9859   0.5441   0.8543   0.0966   0.9117   0.1302   0.7839   0.1442   9.3637   0.6950   8.6082   0.8373 0.7554626 1.088212 
1 1 1   24   20   44 o   5.1626   0.9029   0.3190   0.0927   0.3035   0.1278   0.3363   0.1348   5.0319   1.2694   5.2932   1.2843 -0.2612786 1.805779 
1 1 1   24   20   45 o   8.0734   0.5512   0.7126   0.0867   0.8300   0.1182   0.5756   0.1277   8.8822   0.6654   7.2646   0.8788 1.617635 1.102309 
1 1 1   24   20   46 o   9.5544   0.4070   0.9628   0.0750   1.0030   0.0958   0.8988   0.1208   9.8712   0.4851   9.2375   0.6537 0.6337729 0.8140043 
1 1 1   24   20   47 o   7.7270   0.5049   0.6339   0.0780   0.6053   0.1076   0.6655   0.1131   7.5445   0.7132   7.9095   0.7149 -0.3650227 1.009821 
1 1 1   24   20   48 o   7.7421   0.4828   0.6349   0.0738   0.6299   0.1132   0.6385   0.0974   7.6808   0.7368   7.8035   0.6240 -0.1226988 0.9655287 
1 1 1   24   20   49 o   8.0621   0.3903   0.6748   0.0629   0.6795   0.0882   0.6699   0.0898   8.0949   0.5445   8.0293   0.5593 0.6564331E-01 0.7805628 
1 1 1   24   20   50 o   5.2576   0.5581   0.3077   0.0555   0.3665   0.0760   0.2407   0.0811   5.9030   0.6439   4.6122   0.9119 1.290789 1.116272 
1 1 1   24   20   51 o   2.7374   0.7253   0.0730   0.0535   0.0726   0.0733   0.0734   0.0784   2.7171   1.0103   2.7577   1.0410 -0.4061675E-01 1.450657 
1 1 1   24   20   52 f   2.6313   0.6796   0.0633   0.0497   0.1049   0.0679   0.0155   0.0728   3.0527   0.9817   2.2100   0.9399 0.8426886 1.359128 
1 1 1   24   20   53 o   4.3398   0.5273   0.2050   0.0444   0.2293   0.0623   0.1799   0.0632   4.6603   0.6689   4.0192   0.8152 0.6411343 1.054553 
1 1 1   24   20   54 o   4.3253   0.4810   0.2034   0.0396   0.2472   0.0555   0.1578   0.0566   4.8748   0.5691   3.7757   0.7756 1.099173 0.9619589 
1 1 1   24   20   55 o   4.0345   0.4495   0.1791   0.0339   0.2045   0.0445   0.1441   0.0522   4.4535   0.4995   3.6155   0.7473 0.8380616 0.8989114 
1 1 1   24   20   56 o   2.1603   0.5943   0.0366   0.0368   0.0342   0.0496   0.0396   0.0548   2.1019   0.8188   2.2187   0.8616 -0.1167779 1.188541 
1 1 1   24   21    0 o   31.266   0.8277   9.8487   0.7297   9.8487   0.7297   9.8487   0.7297   31.266   1.1705   31.266   1.1705 0.000000 0.000000 
1 1 1   24   21    1 o   17.710   1.2661   3.1870   0.4481   3.0635   0.6364   3.3084   0.6310   17.363   1.8327   18.057   1.7473 -0.6938267 2.532187 
1 1 1   24   21    2 o   20.211   1.1122   4.1459   0.4463   4.7727   0.6365   3.5399   0.6258   21.734   1.4643   18.689   1.6744 3.045839 2.224375 
1 1 1   24   21    3 o   61.945   0.5635   38.490   0.6981   38.294   0.9854   38.687   0.9891   61.787   0.7975   62.103   0.7963 -0.3166962 1.126979 
1 1 1   24   21    4 o   19.922   1.1612   4.0307   0.4589   4.0976   0.6142   3.9462   0.6904   20.128   1.5258   19.717   1.7508 0.4105816 2.322389 
1 1 1   24   21    5 o   14.142   1.5746   2.0857   0.4326   1.8578   0.6164   2.3070   0.6074   13.246   2.4164   15.037   2.0196 -1.790907 3.149250 
1 1 1   24   21    6 o   29.459   0.7781   8.7551   0.4570   9.4846   0.6425   8.0085   0.6500   30.712   1.0460   28.205   1.1523 2.507534 1.556292 
1 1 1   24   21    7 o   17.217   1.2288   3.0115   0.4226   3.0387   0.5847   2.9818   0.6114   17.305   1.6894   17.128   1.7848 0.1771812 2.457593 
1 1 1   24   21    8 o   8.5870   2.0963   0.6921   0.4314   0.5884   0.5558   0.8493   0.6843   7.9471   2.8021   9.2270   3.1187 -1.279839 4.192682 
1 1 1   24   21    9 o   7.2774   1.9577   0.4037   0.3943   0.3544   0.5436   0.4583   0.5728   7.0384   2.7173   7.5164   2.8188 -0.4780216 3.915311 
1 1 1   24   21   10 o   31.331   0.7177   9.8653   0.4495   9.6470   0.6236   10.101   0.6485   30.972   1.0068   31.690   1.0231 -0.7179890 1.435418 
1 1 1   24   21   11 o   8.6489   1.9981   0.7616   0.3982   0.8373   0.5675   0.6882   0.5589   8.9624   2.8331   8.3353   2.8184 0.6271448 3.996206 
1 1 1   24   21   12 o   17.567   1.1409   3.1426   0.3978   2.6731   0.5565   3.6332   0.5688   16.204   1.7172   18.930   1.5025 -2.726631 2.281719 
1 1 1   24   21   13 o   6.6791   1.8899   0.2324   0.3891   0.4155   0.5530   0.0530   0.5476   7.2631   2.7579   6.0951   2.5849 1.167972 3.779866 
1 1 1   24   21   14 o   21.328   0.9989   4.6303   0.4223   4.7737   0.5661   4.4504   0.6340   21.723   1.3030   20.932   1.5144 0.7907486 1.997810 
1 1 1   24   21   15 o   10.882   1.7103   1.2817   0.3788   1.8056   0.5344   0.7528   0.5370   13.244   2.0176   8.5191   2.7623 4.724794 3.420630 
1 1 1   24   21   16 o   22.094   0.9242   4.9390   0.4075   4.4945   0.5663   5.4164   0.5868   21.056   1.3447   23.132   1.2683 -2.076191 1.848464 
1 1 1   24   21   17 o   25.825   0.7842   6.7373   0.4048   6.4688   0.5724   7.0058   0.5724   25.305   1.1311   26.345   1.0864 -1.039686 1.568315 
1 1 1   24   21   18 o   10.309   1.7872   1.1599   0.3690   1.4024   0.5288   0.9297   0.5152   11.375   2.3993   9.2441   2.6494 2.130403 3.574403 
1 1 1   24   21   19 o   20.681   0.8995   4.3381   0.3717   4.5774   0.5295   4.1055   0.5220   21.249   1.2460   20.113   1.2976 1.136629 1.798987 
1 1 1   24   21   20 f   18.436   0.9141   3.4401   0.3361   3.2983   0.4550   3.6103   0.4986   18.026   1.2619   18.846   1.3227 -0.8195095 1.828136 
1 1 1   24   21   21 o   17.602   0.9097   3.1496   0.3196   3.1324   0.4372   3.1693   0.4682   17.560   1.2450   17.644   1.3268 -0.8457565E-01 1.819459 
1 1 1   24   21   22 o   18.499   0.8461   3.4681   0.3125   3.3175   0.4273   3.6414   0.4583   18.072   1.1821   18.927   1.2108 -0.8543510 1.692163 
1 1 1   24   21   23 o   11.337   1.4120   1.3861   0.3074   1.4863   0.4089   1.2561   0.4661   11.976   1.7073   10.698   2.2494 1.277941 2.823907 
1 1 1   24   21   24 o   9.6655   1.5299   1.0348   0.2881   1.1190   0.3915   0.9352   0.4255   10.158   1.9980   9.1732   2.3174 0.9846659 3.059806 
1 1 1   24   21   25 o   29.006   0.5587   8.4515   0.3227   8.1235   0.4331   8.8609   0.4838   28.384   0.7629   29.627   0.8165 -1.242714 1.117418 
1 1 1   24   21   26 o   31.117   0.6324   9.8730   0.3831   9.4708   0.6096   10.135   0.4924   30.543   0.9979   31.690   0.7770 -1.147276 1.264727 
1 1 1   24   21   27 o   23.979   0.5466   5.8077   0.2621   5.8130   0.3667   5.8022   0.3747   23.993   0.7643   23.965   0.7818 0.2768517E-01 1.093300 
1 1 1   24   21   28 o   32.788   0.4288   10.832   0.2807   10.977   0.3870   10.670   0.4077   33.028   0.5859   32.548   0.6263 0.4798813 0.8575756 
1 1 1   24   21   29 o   9.1556   1.1902   0.9198   0.2089   1.0448   0.2799   0.7625   0.3138   10.029   1.3952   8.2818   1.9287 1.747546 2.380488 
1 1 1   24   21   30 o   17.860   0.5913   3.2600   0.2096   3.4733   0.2859   3.0121   0.3083   18.516   0.7721   17.204   0.8959 1.311535 1.182675 
1 1 1   24   21   31 o   9.7826   0.9908   0.9962   0.1930   0.8927   0.2598   1.1237   0.2883   9.2179   1.4091   10.347   1.3932 -1.129424 1.981549 
1 1 1   24   21   32 o   17.000   0.6154   2.9496   0.2086   3.0145   0.3084   2.8949   0.2833   17.159   0.8986   16.840   0.8411 0.3196449 1.230788 
1 1 1   24   21   33 o   25.496   0.4032   6.5758   0.2054   6.8028   0.2877   6.3400   0.2933   25.952   0.5543   25.039   0.5856 0.9128094 0.8063827 
1 1 1   24   21   34 o   13.232   0.6480   1.8116   0.1695   1.8573   0.2251   1.7518   0.2575   13.458   0.8362   13.006   0.9901 0.4525290 1.295985 
1 1 1   24   21   35 o   3.9211   1.1715   0.0561   0.1566   0.0264   0.2071   0.0958   0.2392   3.6617   1.5724   4.1804   1.7369 -0.5186985 2.342943 
1 1 1   24   21   36 o   5.5823   1.1429   0.3573   0.1478   0.5351   0.2037   0.1593   0.2149   6.8406   1.5279   4.3240   1.7000 2.516568 2.285753 
1 1 1   24   21   37 o   12.349   0.5799   1.5789   0.1422   1.8281   0.2047   1.3462   0.1977   13.318   0.7683   11.381   0.8687 1.936240 1.159730 
1 1 1   24   21   38 o   10.875   0.6054   1.2344   0.1313   1.2599   0.1805   1.2058   0.1914   11.013   0.8197   10.738   0.8911 0.2750959 1.210789 
1 1 1   24   21   39 o   9.8039   0.6462   1.0335   0.1235   1.2224   0.1693   0.8189   0.1805   10.849   0.7802   8.7591   1.0303 2.089581 1.292353 
1 1 1   24   21   40 o   8.7164   0.7075   0.8343   0.1175   0.9000   0.1497   0.7290   0.1896   9.2756   0.8070   8.1573   1.1622 1.118279 1.414941 
1 1 1   24   21   41 o   5.0408   0.9325   0.3070   0.1031   0.4426   0.1419   0.1558   0.1499   6.2295   1.1821   3.8521   1.4424 2.377382 1.864932 
1 1 1   24   21   42 o   6.7105   0.7601   0.5185   0.0961   0.5925   0.1284   0.4241   0.1450   7.4304   0.8641   5.9907   1.2508 1.439731 1.520259 
1 1 1   24   21   43 o   9.1153   0.4682   0.8666   0.0849   0.8115   0.1133   0.9371   0.1283   8.7994   0.6438   9.4311   0.6799 -0.6316557 0.9363459 
1 1 1   24   21   44 o   6.6268   0.6248   0.4909   0.0807   0.5661   0.1098   0.4023   0.1192   7.2702   0.7549   5.9834   0.9958 1.286851 1.249584 
1 1 1   24   21   45 o   3.4565   0.8763   0.1354   0.0784   0.1712   0.1098   0.0983   0.1118   3.7613   1.2492   3.1517   1.2293 0.6095567 1.752644 
1 1 1   24   21   46 o   7.9359   0.4452   0.6609   0.0706   0.6475   0.0994   0.6745   0.1004   7.8525   0.6331   8.0193   0.6259 -0.1667924 0.8903023 
1 1 1   24   21   47 o   3.7926   0.8265   0.1729   0.0692   0.1907   0.0971   0.1546   0.0986   3.9781   1.1535   3.6070   1.1839 0.3710201 1.652923 
1 1 1   24   21   48 f   10.158   0.2978   1.0784   0.0591   1.2552   0.0803   0.8704   0.0871   11.113   0.3614   9.2018   0.4735 1.911556 0.5956405 
1 1 1   24   21   49 o   2.5454   0.7419   0.0377   0.0619   0.0086   0.0876   0.0668   0.0875   2.3320   1.0125   2.7588   1.0848 -0.4268332 1.483866 
1 1 1   24   21   50 o   1.9125   0.6248  -0.0517   0.0562  -0.0188   0.0824  -0.0804   0.0769   2.1030   0.9433   1.7220   0.8195 0.3810421 1.249556 
1 1 1   24   21   51 o   2.5829   0.6906   0.0614   0.0489   0.0517   0.0670   0.0725   0.0715   2.4607   0.9530   2.7052   0.9998 -0.2445571 1.381216 
1 1 1   24   21   52 o   2.9544   0.6658   0.0966   0.0450   0.1187   0.0641   0.0752   0.0633   3.2240   0.9375   2.6849   0.9455 0.5390491 1.331524 
1 1 1   24   21   53 o   2.3265   0.6376   0.0448   0.0424   0.0412   0.0600   0.0483   0.0599   2.2904   0.8991   2.3626   0.9044 -0.7224727E-01 1.275225 
1 1 1   24   21   54 o   2.3647   0.5999   0.0494   0.0384   0.0851   0.0541   0.0131   0.0545   2.7750   0.8742   1.9544   0.8217 0.8205833 1.199773 
1 1 1   24   22    0 o   16.966   1.1440   2.9802   0.5397   2.9802   0.5397   2.9802   0.5397   16.966   1.6179   16.966   1.6179 0.000000 0.000000 
1 1 1   24   22    1 o   35.653   0.6207   12.775   0.4426   12.671   0.6238   12.881   0.6281   35.506   0.8785   35.799   0.8772 -0.2929649 1.241483 
1 1 1   24   22    2 f   15.883   1.2129   2.5816   0.3819   3.0017   0.5441   2.1740   0.5360   17.184   1.5833   14.583   1.8379 2.601071 2.425842 
1 1 1   24   22    3 o   29.086   0.7300   8.4985   0.4239   8.1766   0.5787   8.8713   0.6227   28.497   1.0153   29.676   1.0492 -1.179169 1.460045 
1 1 1   24   22    4 o   10.372   1.7848   1.1668   0.3668   1.2223   0.5087   1.1066   0.5295   10.644   2.4403   10.101   2.6050 0.5430660 3.569513 
1 1 1   24   22    5 o   8.4828   1.9643   0.7393   0.3841   0.7702   0.5447   0.7086   0.5418   8.6147   2.7809   8.3508   2.7750 0.2639046 3.928641 
1 1 1   24   22    6 f   10.958   1.7320   1.3008   0.3704   1.4054   0.5170   1.1904   0.5310   11.445   2.3394   10.471   2.5547 0.9742699 3.463986 
1 1 1   24   22    7 o   12.934   1.4018   1.7141   0.3618   1.5625   0.4966   1.8855   0.5281   12.321   2.0154   13.547   1.9490 -1.226102 2.803649 
1 1 1   24   22    8 o   29.153   0.6855   8.5847   0.3984   9.2033   0.5569   7.9362   0.5702   30.242   0.9207   28.064   1.0159 2.178019 1.371070 
1 1 1   24   22    9 o   26.588   0.7458   7.1198   0.3946   7.0379   0.5308   7.2211   0.5900   26.428   1.0043   26.749   1.1029 -0.3207626 1.491645 
1 1 1   24   22   10 o   24.768   0.7458   6.1841   0.3690   6.1076   0.5092   6.2687   0.5357   24.611   1.0344   24.925   1.0746 -0.3143311 1.491552 
1 1 1   24   22   11 o   23.270   0.8054   5.4717   0.3748   5.4733   0.5303   5.4700   0.5299   23.274   1.1394   23.267   1.1386 0.6853104E-02 1.610787 
1 1 1   24   22   12 o   11.439   1.5072   1.3936   0.3316   1.3331   0.4538   1.4629   0.4856   11.176   2.1074   11.703   2.1555 -0.5275698 3.014490 
1 1 1   24   22   13 o   46.035   0.5020   21.287   0.4620   21.373   0.6449   21.196   0.6621   46.134   0.6989   45.936   0.7207 0.1979446 1.003901 
1 1 1   24   22   14 o   36.736   0.5697   13.563   0.4146   13.497   0.5494   13.651   0.6320   36.646   0.7496   36.825   0.8581 -0.1795998 1.139356 
1 1 1   24   22   15 o   19.053   0.8619   3.6893   0.3276   3.8357   0.4535   3.5295   0.4737   19.461   1.1653   18.646   1.2702 0.8149910 1.723723 
1 1 1   24   22   16 o   15.470   1.0754   2.4507   0.3324   2.3868   0.4764   2.5113   0.4640   15.264   1.5607   15.676   1.4800 -0.4120169 2.150846 
1 1 1   24   22   17 o   6.8807   1.8202   0.4104   0.3378   0.3737   0.4748   0.4482   0.4807   6.7251   2.5548   7.0362   2.5933 -0.3111134 3.640414 
1 1 1   24   22   18 o   6.4135   1.7294   0.2898   0.3238   0.5459   0.4537   0.0241   0.4622   7.3507   2.5375   5.4764   2.3503 1.874387 3.458719 
1 1 1   24   22   19 o   10.369   1.7123   1.2019   0.3502   1.3768   0.4891   1.0179   0.5017   11.208   2.2611   9.5303   2.5721 1.677732 3.424696 
1 1 1   24   22   20 o   31.118   0.6721   9.8000   0.4182   9.9824   0.5931   9.6195   0.5898   31.408   0.9442   30.827   0.9567 0.5809822 1.344149 
1 1 1   24   22   21 o   21.328   0.8342   4.6391   0.3554   4.3514   0.4998   4.9334   0.5055   20.648   1.2103   22.008   1.1484 -1.359585 1.668463 
1 1 1   24   22   22 o   26.719   0.6840   7.2382   0.3654   7.0177   0.5148   7.4619   0.5187   26.304   0.9786   27.133   0.9559 -0.8284912 1.367979 
1 1 1   24   22   23 o   19.809   0.7097   3.9904   0.2808   3.9067   0.4041   4.0686   0.3906   19.599   1.0310   20.019   0.9755 -0.4195309 1.419350 
1 1 1   24   22   24 o   6.0009   1.5004   0.3451   0.2263   0.2580   0.3079   0.4474   0.3337   5.4825   2.0646   6.5193   2.1777 -1.036818 3.000848 
1 1 1   24   22   25 o   14.049   0.7924   2.0144   0.2222   1.9355   0.3021   2.1072   0.3278   13.757   1.0980   14.341   1.1429 -0.5839987 1.584894 
1 1 1   24   22   26 o   10.306   1.0094   1.1020   0.2076   1.0505   0.2823   1.1627   0.3064   10.052   1.4042   10.561   1.4504 -0.5099249 2.018784 
1 1 1   24   22   27 o   5.3707   1.4091   0.2634   0.2030   0.3107   0.2797   0.2107   0.2952   5.5931   1.9860   5.1482   1.9994 0.4449568 2.818161 
1 1 1   24   22   28 o   26.726   0.4258   7.2133   0.2274   7.3749   0.3177   7.0435   0.3257   27.039   0.5875   26.413   0.6166 0.6261082 0.8516977 
1 1 1   24   22   29 o   4.6941   1.2948   0.1668   0.1790   0.2502   0.2488   0.0774   0.2577   5.0936   1.8669   4.2947   1.7947 0.7988687 2.589673 
1 1 1   24   22   30 o   6.7775   1.1612   0.5229   0.1767   0.8169   0.2422   0.1881   0.2584   8.7750   1.3802   4.7800   1.8679 3.994946 2.322481 
1 1 1   24   22   31 o   8.8289   1.0690   0.8340   0.1832   0.9872   0.2850   0.7261   0.2392   9.5702   1.4889   8.0876   1.5345 1.482616 2.138087 
1 1 1   24   22   32 o   4.6512   1.2325   0.2049   0.1545   0.1865   0.2101   0.2266   0.2279   4.5006   1.7026   4.8018   1.7825 -0.3012171 2.464944 
1 1 1   24   22   33 o   11.441   0.6477   1.3642   0.1474   1.4683   0.2042   1.2508   0.2131   11.926   0.8560   10.957   0.9723 0.9685154 1.295410 
1 1 1   24   22   34 o   7.1939   1.0359   0.5827   0.1419   0.5608   0.1836   0.6151   0.2237   7.0898   1.3434   7.2979   1.5773 -0.2080321 2.071842 
1 1 1   24   22   35 o   15.329   0.4310   2.4026   0.1316   2.4634   0.1796   2.3321   0.1933   15.555   0.5774   15.104   0.6399 0.4509315 0.8619371 
1 1 1   24   22   36 o   8.6179   0.7039   0.7892   0.1208   0.8240   0.1659   0.7500   0.1762   8.8478   0.9376   8.3880   1.0502 0.4598179 1.407810 
1 1 1   24   22   37 o   4.7577   1.0586   0.2653   0.1135   0.2992   0.1542   0.2252   0.1677   5.0479   1.4502   4.4675   1.5426 0.5804000 2.117240 
1 1 1   24   22   38 o   9.7437   0.5845   0.9962   0.1132   1.1392   0.1631   0.8631   0.1573   10.443   0.7810   9.0440   0.8699 1.399395 1.169042 
1 1 1   24   22   39 o   4.3551   0.9171   0.2163   0.0987   0.3556   0.1351   0.0566   0.1447   5.5174   1.2524   3.1928   1.3401 2.324592 1.834244 
1 1 1   24   22   40 o   4.0392   0.9776   0.1942   0.0960   0.2238   0.1306   0.1593   0.1416   4.2931   1.3595   3.7854   1.4052 0.5077112 1.955254 
1 1 1   24   22   41 o   2.6038   0.8374  -0.0341   0.0943  -0.0518   0.1236  -0.0094   0.1459   2.4147   1.1102   2.7929   1.2539 -0.3782270 1.674716 
1 1 1   24   22   42 o   2.7389   0.8382   0.0197   0.0865   0.0663   0.1181  -0.0344   0.1272   2.9670   1.2257   2.5109   1.1437 0.4561374 1.676426 
1 1 1   24   22   43 o   5.9682   0.6628   0.3920   0.0788   0.3594   0.1057   0.4328   0.1182   5.6973   0.9274   6.2391   0.9472 -0.5418096 1.325613 
1 1 1   24   22   44 o   6.3746   0.5757   0.4319   0.0725   0.3513   0.0962   0.5379   0.1103   5.6785   0.8469   7.0707   0.7799 -1.392282 1.151309 
1 1 1   24   22   45 o   5.1884   0.6946   0.3038   0.0690   0.2701   0.0910   0.3491   0.1056   4.8560   0.9717   5.5209   0.9929 -0.6648784 1.389237 
1 1 1   24   22   46 o   4.8765   0.6681   0.2702   0.0628   0.2624   0.0869   0.2789   0.0909   4.8047   0.9377   4.9483   0.9520 -0.1436067 1.336213 
1 1 1   24   22   47 o   7.1766   0.3816   0.5322   0.0547   0.5072   0.0747   0.5610   0.0803   6.9986   0.5335   7.3546   0.5456 -0.3559914 0.7631136 
1 1 1   24   22   48 o   2.9656   0.7789   0.0892   0.0621   0.1088   0.0891   0.0707   0.0865   3.1465   1.1207   2.7846   1.0820 0.3618350 1.557763 
1 1 1   24   22   49 o   5.6373   0.4560   0.3346   0.0513   0.3420   0.0713   0.3266   0.0740   5.7108   0.6244   5.5637   0.6647 0.1471448 0.9119712 
1 1 1   24   22   50 o   3.6373   0.7264   0.1543   0.0532   0.1560   0.0646   0.1505   0.0938   3.7073   0.8824   3.5673   1.1541 0.1399467 1.452758 
1 1 1   24   22   51 o   2.2418   0.6654   0.0176   0.0519  -0.0203   0.0781   0.0476   0.0695   2.0387   0.9163   2.4449   0.9651 -0.4061749 1.330834 
1 1 1   24   22   52 o   2.2611   0.6422   0.0354   0.0440   0.0333   0.0677   0.0369   0.0579   2.2976   0.9355   2.2247   0.8800 0.7290673E-01 1.284348 
1 1 1   24   22   53 o   2.1314   0.5934   0.0337   0.0372   0.0369   0.0519   0.0304   0.0532   2.1584   0.8384   2.1045   0.8400 0.5381966E-01 1.186825 
1 1 1   24   23    0 o   7.3514   2.2006   0.7895   0.4603   0.7895   0.4603   0.7895   0.4603   7.3514   3.1121   7.3514   3.1121 0.000000 0.000000 
1 1 1   24   23    1 o   45.743   0.5066   21.011   0.4634   21.570   0.6623   20.474   0.6485   46.340   0.7146   45.146   0.7182 1.193672 1.013154 
1 1 1   24   23    2 o   26.669   0.6994   7.1723   0.3724   7.1538   0.5116   7.1932   0.5431   26.638   0.9603   26.699   1.0170 -0.6022835E-01 1.398762 
1 1 1   24   23    3 o   20.755   0.8180   4.3596   0.3390   4.0493   0.4758   4.6794   0.4831   19.998   1.1898   21.512   1.1229 -1.514114 1.636009 
1 1 1   24   23    4 o   14.999   1.1239   2.3210   0.3340   2.5730   0.4612   2.0430   0.4843   15.891   1.4513   14.108   1.7165 1.783138 2.247785 
1 1 1   24   23    5 o   10.178   1.6461   1.1415   0.3308   1.3937   0.4595   0.8701   0.4766   11.419   2.0898   8.9377   2.5437 2.480866 3.292111 
1 1 1   24   23    6 o   5.9630   1.7067   0.1096   0.3359  -0.2200   0.4802   0.4254   0.4700   4.9815   2.2537   6.9444   2.5636 -1.962896 3.413341 
1 1 1   24   23    7 o   10.900   1.5286   1.3004   0.3236   1.6789   0.4491   0.8913   0.4669   12.771   1.7581   9.0288   2.5012 3.742424 3.057256 
1 1 1   24   23    8 o   36.080   0.5541   13.080   0.3995   12.690   0.5526   13.507   0.5783   35.518   0.7780   36.641   0.7891 -1.123119 1.108105 
1 1 1   24   23    9 o   28.127   0.6602   7.9769   0.3684   7.9493   0.4905   8.0125   0.5580   28.086   0.8733   28.167   0.9905 -0.8050728E-01 1.320492 
1 1 1   24   23   10 o   15.151   1.0628   2.3644   0.3184   2.7795   0.4519   1.9553   0.4486   16.510   1.3687   13.792   1.6264 2.717288 2.125692 
1 1 1   24   23   11 o   13.430   1.1660   1.8587   0.3126   1.8456   0.4555   1.8704   0.4297   13.373   1.7032   13.488   1.5930 -0.1159239 2.332026 
1 1 1   24   23   12 o   20.742   0.7591   4.3668   0.3143   4.6535   0.4429   4.0760   0.4460   21.439   1.0330   20.045   1.1126 1.393904 1.518205 
1 1 1   24   23   13 o   27.213   0.6102   7.4622   0.3317   7.2731   0.4551   7.6764   0.4844   26.850   0.8475   27.576   0.8782 -0.7256184 1.220436 
1 1 1   24   23   14 o   9.7373   1.7785   1.0703   0.3448   1.1181   0.4424   0.9964   0.5504   10.071   2.2531   9.4037   2.7524 0.6671276 3.556978 
1 1 1   24   23   15 o   12.357   1.3181   1.6003   0.3218   1.6122   0.4250   1.5843   0.4927   12.456   1.7062   12.258   2.0096 0.1974087 2.636252 
1 1 1   24   23   16 o   11.401   1.4261   1.4177   0.3105   1.5356   0.4096   1.2582   0.4762   12.153   1.6852   10.650   2.3011 1.503644 2.852163 
1 1 1   24   23   17 o   23.286   0.6974   5.5316   0.3221   5.8102   0.4358   5.1960   0.4783   23.961   0.9094   22.611   1.0576 1.349119 1.394772 
1 1 1   24   23   18 o   15.277   0.9122   2.3923   0.2786   2.3612   0.3868   2.4258   0.4015   15.178   1.2742   15.375   1.3058 -0.1968088 1.824436 
1 1 1   24   23   19 f   16.240   0.8009   2.7229   0.2565   2.9269   0.3440   2.4677   0.3848   16.966   1.0138   15.515   1.2402 1.451192 1.601830 
1 1 1   24   23   20 o   11.635   1.0852   1.4085   0.2508   1.2009   0.3476   1.6338   0.3621   10.714   1.6221   12.555   1.4421 -1.841100 2.170439 
1 1 1   24   23   21 o   9.0566   1.3609   0.9105   0.2394   1.0487   0.3362   0.7685   0.3409   9.8260   1.7759   8.2871   2.0625 1.538843 2.721750 
1 1 1   24   23   22 o   6.7896   1.4675   0.5077   0.2194   0.5799   0.3073   0.4327   0.3134   7.2092   2.0396   6.3700   2.1106 0.8391867 2.935079 
1 1 1   24   23   23 o   11.173   0.9745   1.3303   0.2118   1.5215   0.2842   1.0912   0.3178   12.160   1.1686   10.186   1.5599 1.973793 1.949081 
1 1 1   24   23   24 o   13.617   0.7908   1.9061   0.2151   2.0463   0.3100   1.7760   0.2987   14.105   1.0989   13.128   1.1375 0.9774714 1.581623 
1 1 1   24   23   25 f   7.4493   1.3316   0.6325   0.2049   0.4230   0.2905   0.8399   0.2890   6.1946   2.0320   8.7039   1.7217 -2.509296 2.663270 
1 1 1   24   23   26 o   7.5138   1.3167   0.6474   0.1988   0.5276   0.2822   0.7655   0.2803   6.7784   1.9665   8.2492   1.7516 -1.470734 2.633475 
1 1 1   24   23   27 o   14.599   0.5958   2.1767   0.1735   2.1294   0.2363   2.2321   0.2557   14.437   0.8185   14.762   0.8659 -0.3255005 1.191559 
1 1 1   24   23   28 o   5.6391   1.2714   0.3510   0.1653   0.2544   0.2313   0.4519   0.2362   5.0059   1.8032   6.2723   1.7929 -1.266455 2.542860 
1 1 1   24   23   29 o   6.8117   1.1571   0.5380   0.1573   0.6392   0.2154   0.4224   0.2303   7.5771   1.4741   6.0462   1.7840 1.530890 2.314237 
1 1 1   24   23   30 o   5.5646   1.2867   0.3350   0.1668   0.4866   0.2579   0.2260   0.2187   6.3935   1.8880   4.7357   1.7485 1.657863 2.573319 
1 1 1   24   23   31 o   6.0289   1.1381   0.4223   0.1399   0.3903   0.1946   0.4566   0.2014   5.7912   1.6183   6.2666   1.6007 -0.4753194 2.276182 
1 1 1   24   23   32 o   6.5571   1.0177   0.4902   0.1301   0.4223   0.1801   0.5642   0.1882   6.0406   1.4967   7.0735   1.3793 -1.032891 2.035357 
1 1 1   24   23   33 o   4.8506   1.1560   0.2660   0.1310   0.2486   0.1691   0.2920   0.2069   4.6800   1.5504   5.0212   1.7150 -0.3411837 2.311917 
1 1 1   24   23   34 o   7.7559   0.7760   0.6495   0.1198   0.6917   0.1655   0.6032   0.1735   8.0550   1.0275   7.4569   1.1632 0.5981693 1.552072 
1 1 1   24   23   35 o   4.7617   1.0314   0.2591   0.1103   0.1803   0.1505   0.3507   0.1623   4.0867   1.4563   5.4368   1.4611 -1.350190 2.062863 
1 1 1   24   23   36 o   6.8003   0.7698   0.5042   0.1046   0.4756   0.1449   0.5352   0.1511   6.5943   1.0989   7.0063   1.0785 -0.4119883 1.539680 
1 1 1   24   23   37 o   7.8514   0.6471   0.6636   0.1015   0.6426   0.1450   0.6837   0.1421   7.7143   0.9401   7.9884   0.8894 -0.2741079 1.294158 
1 1 1   24   23   38 o   11.733   0.3908   1.4228   0.0916   1.4940   0.1285   1.3494   0.1305   12.044   0.5336   11.422   0.5711 0.6218615 0.7815869 
1 1 1   24   23   39 o   3.5009   0.9219   0.1375   0.0862   0.1345   0.1183   0.1409   0.1259   3.4658   1.2846   3.5361   1.3225 -0.7025242E-01 1.843706 
1 1 1   24   23   40 o   3.4233   0.9133   0.1275   0.0845   0.1146   0.1111   0.1453   0.1301   3.2761   1.2385   3.5705   1.3425 -0.2943971 1.826581 
1 1 1   24   23   41 o   4.4190   0.8698   0.2406   0.0792   0.2432   0.1041   0.2371   0.1221   4.4906   1.1531   4.3474   1.3026 0.1431322 1.739653 
1 1 1   24   23   42 o   4.6329   0.7572   0.2574   0.0697   0.3158   0.0962   0.1930   0.1010   5.2752   0.9461   3.9905   1.1826 1.284676 1.514418 
1 1 1   24   23   43 o   3.7848   0.8114   0.1714   0.0667   0.1676   0.0918   0.1757   0.0969   3.7483   1.1309   3.8213   1.1637 -0.7292366E-01 1.622705 
1 1 1   24   23   44 o   4.3586   0.7147   0.2196   0.0614   0.1782   0.0842   0.2666   0.0898   3.8879   1.0556   4.8294   0.9637 -0.9414153 1.429302 
1 1 1   24   23   45 o   3.8036   0.7654   0.1728   0.0632   0.2187   0.0871   0.1217   0.0918   4.3295   1.0210   3.2776   1.1406 1.051901 1.530856 
1 1 1   24   23   46 f   7.0470   0.3940   0.5193   0.0551   0.5738   0.0765   0.4606   0.0794   7.4535   0.5132   6.6405   0.5980 0.8130364 0.7880120 
1 1 1   24   23   47 o   2.9684   0.7606   0.0919   0.0587   0.0728   0.0821   0.1120   0.0839   2.7742   1.0598   3.1627   1.0914 -0.3885531 1.521254 
1 1 1   24   23   48 o   2.8149   0.7117   0.0826   0.0515   0.1003   0.0696   0.0612   0.0765   3.0010   0.9942   2.6288   1.0186 0.3721507 1.423400 
1 1 1   24   23   49 o   2.4738   0.6857   0.0496   0.0498   0.0639   0.0683   0.0333   0.0729   2.5949   0.9733   2.3527   0.9662 0.2421992 1.371383 
1 1 1   24   23   50 f   2.0338   0.6403  -0.0137   0.0528  -0.0147   0.0737  -0.0126   0.0757   2.0136   0.8978   2.0539   0.9131 -0.4033732E-01 1.280514 
1 1 1   24   23   51 o   2.6983   0.6587   0.0766   0.0439   0.0560   0.0641   0.0949   0.0602   2.4809   0.9400   2.9158   0.9230 -0.4348514 1.317403 
1 1 1   24   24    0 o   3.5055   1.6395  -0.0374   0.4057  -0.0374   0.4057  -0.0374   0.4057   3.5055   2.3187   3.5055   2.3187 0.000000 0.000000 
1 1 1   24   24    1 o   8.8956   1.5245   0.8535   0.2959   1.3237   0.4185   0.3831   0.4185   11.261   1.8581   6.5298   2.4174 4.731616 3.048974 
1 1 1   24   24    2 o   17.877   0.8984   3.2692   0.3192   3.3370   0.4307   3.1867   0.4753   18.105   1.1896   17.649   1.3466 0.4562454 1.796748 
1 1 1   24   24    3 o   23.687   0.6754   5.6664   0.3197   5.4465   0.4405   5.9111   0.4646   23.204   0.9492   24.170   0.9612 -0.9658661 1.350867 
1 1 1   24   24    4 o   10.352   1.4763   1.1720   0.2944   1.2366   0.4044   1.0992   0.4294   10.708   1.9615   9.9962   2.2069 0.7121716 2.952623 
1 1 1   24   24    5 o   21.671   0.7362   4.7710   0.3184   4.9192   0.4412   4.6099   0.4601   22.034   1.0012   21.308   1.0796 0.7265778 1.472403 
1 1 1   24   24    6 o   9.7630   1.5762   1.0523   0.3015   1.1230   0.4297   0.9838   0.4232   10.103   2.1882   9.4226   2.2693 0.6808128 3.152456 
1 1 1   24   24    7 o   11.167   1.3647   1.3208   0.2972   1.1645   0.4062   1.5009   0.4360   10.350   2.0348   11.984   1.8193 -1.634240 2.729458 
1 1 1   24   24    8 o   39.217   0.5118   15.483   0.4013   15.180   0.5588   15.806   0.5767   38.823   0.7197   39.612   0.7279 -0.7887230 1.023676 
1 1 1   24   24    9 o   20.357   0.7868   4.1923   0.3163   4.0691   0.4130   4.3671   0.4918   20.022   1.0314   20.692   1.1883 -0.6701450 1.573513 
1 1 1   24   24   10 o   12.165   1.4747   1.5991   0.3367   1.6140   0.4252   1.5740   0.5515   12.444   1.7084   11.885   2.4043 0.5591249 2.949441 
1 1 1   24   24   11 o   14.539   1.1403   2.1766   0.3296   2.0281   0.4381   2.3704   0.5004   13.988   1.5659   15.090   1.6581 -1.102223 2.280680 
1 1 1   24   24   12 o   6.2910   1.6807   0.3322   0.3016   0.5052   0.3887   0.0702   0.4782   6.9502   2.3503   5.6318   2.4030 1.318380 3.361317 
1 1 1   24   24   13 o   17.187   0.8769   3.0572   0.2977   3.2847   0.4015   2.7792   0.4438   17.943   1.1188   16.431   1.3506 1.512754 1.753836 
1 1 1   24   24   14 o   6.8523   1.5934   0.4855   0.2526   0.3814   0.3332   0.6261   0.3873   6.1820   2.1705   7.5227   2.3333 -1.340710 3.186781 
1 1 1   24   24   15 o   14.487   0.8838   2.1370   0.2535   2.0216   0.3323   2.2979   0.3922   14.044   1.1831   14.931   1.3132 -0.8869228 1.767570 
1 1 1   24   24   16 o   6.8958   1.5319   0.4824   0.2399   0.3031   0.3129   0.7385   0.3738   5.7070   2.0932   8.0846   2.2373 -2.377594 3.063781 
1 1 1   24   24   17 o   28.761   0.4644   8.2925   0.2654   7.9293   0.3530   8.7647   0.4026   28.051   0.6293   29.471   0.6830 -1.420483 0.9287368 
1 1 1   24   24   18 o   9.9086   1.1542   1.0773   0.2168   1.2753   0.2947   0.8438   0.3201   11.094   1.3282   8.7237   1.8880 2.369863 2.308391 
1 1 1   24   24   19 o   18.121   0.5930   3.3316   0.2141   3.2996   0.2900   3.3700   0.3174   18.037   0.8040   18.206   0.8718 -0.1689835 1.185924 
1 1 1   24   24   20 o   7.7911   1.2821   0.6868   0.1976   0.8118   0.2721   0.5474   0.2873   8.6166   1.6380   6.9656   1.9729 1.650970 2.564250 
1 1 1   24   24   21 o   4.9091   1.3476   0.1939   0.1891   0.1653   0.2574   0.2275   0.2788   4.7071   1.8575   5.1111   1.9530 -0.4039698 2.695267 
1 1 1   24   24   22 o   10.198   0.9116   1.0908   0.1856   1.0906   0.2556   1.0911   0.2701   10.211   1.2514   10.185   1.3258 0.2540207E-01 1.823118 
1 1 1   24   24   23 o   7.4591   1.2710   0.6349   0.1882   0.7202   0.2681   0.5519   0.2643   7.9880   1.7268   6.9302   1.8655 1.057796 2.542022 
1 1 1   24   24   24 o   7.2415   1.2708   0.6011   0.1832   0.5691   0.2525   0.6367   0.2663   7.0400   1.7891   7.4431   1.8051 -0.4030623 2.541500 
1 1 1   24   24   25 o   4.4889   1.2213   0.0859   0.1763  -0.1700   0.2449   0.3612   0.2540   3.3017   1.5351   5.6761   1.8999 -2.374402 2.442587 
1 1 1   24   24   26 o   18.278   0.5126   3.4070   0.1871   3.5031   0.2734   3.3223   0.2567   18.513   0.7383   18.043   0.7114 0.4701920 1.025256 
1 1 1   24   24   27 o   3.6630   1.1524  -0.0489   0.1728   0.0486   0.2456  -0.1446   0.2432   3.9981   1.7144   3.3280   1.5406 0.6700537 2.304873 
1 1 1   24   24   28 o   4.0997   1.2020   0.0969   0.1629   0.1534   0.2295   0.0396   0.2312   4.3522   1.7417   3.8473   1.6570 0.5048969 2.403950 
1 1 1   24   24   29 o   11.997   0.6961   1.5150   0.1667   1.4715   0.2411   1.5548   0.2307   11.810   1.0208   12.184   0.9466 -0.3741751 1.392105 
1 1 1   24   24   30 o   3.9528   1.1328   0.1078   0.1416   0.1801   0.2047   0.0414   0.1961   4.3278   1.6683   3.5779   1.5330 0.7499177 2.265673 
1 1 1   24   24   31 o   4.0118   1.0032   0.1073   0.1255   0.3267   0.1704  -0.1526   0.1855   5.2594   1.5291   2.7642   1.2989 2.495274 2.006337 
1 1 1   24   24   32 o   5.9102   1.0629   0.4108   0.1234   0.3939   0.1567   0.4384   0.2002   5.8236   1.3675   5.9968   1.6277 -0.1732230 2.125893 
1 1 1   24   24   33 o   5.4544   0.9982   0.3487   0.1100   0.2922   0.1479   0.4188   0.1647   4.9586   1.4189   5.9502   1.4046 -0.9915614 1.996497 
1 1 1   24   24   34 o   12.941   0.4329   1.7207   0.1117   1.9143   0.1635   1.5511   0.1530   13.628   0.5998   12.253   0.6244 1.375995 0.8658174 
1 1 1   24   24   35 o   4.6549   0.9822   0.2666   0.0981   0.2703   0.1320   0.2620   0.1467   4.7119   1.3380   4.5979   1.4384 0.1139669 1.964477 
1 1 1   24   24   36 o   2.8840   0.8893   0.0214   0.0972  -0.0025   0.1388   0.0445   0.1363   2.7765   1.2353   2.9916   1.2797 -0.2150872 1.778665 
1 1 1   24   24   37 o   3.7959   0.8818   0.1615   0.0893   0.2834   0.1229   0.0251   0.1300   4.7765   1.2660   2.8152   1.2278 1.961271 1.763575 
1 1 1   24   24   38 o   3.2160   0.8945   0.1008   0.0842   0.0851   0.1144   0.1194   0.1244   3.0704   1.2293   3.3616   1.2997 -0.2911470 1.788940 
1 1 1   24   24   39 o   4.2729   0.9187   0.2288   0.0851   0.2323   0.1122   0.2241   0.1304   4.3399   1.2343   4.2059   1.3612 0.1339240 1.837481 
1 1 1   24   24   40 o   5.5230   0.6858   0.3444   0.0740   0.3452   0.1012   0.3433   0.1083   5.5974   0.9039   5.4486   1.0317 0.1487331 1.371655 
1 1 1   24   24   41 o   2.4663   0.7607   0.0028   0.0711  -0.0310   0.0962   0.0435   0.1057   2.2041   1.0014   2.7285   1.1454 -0.5244048 1.521428 
1 1 1   24   24   42 o   3.7236   0.7686   0.1652   0.0683   0.2485   0.0917   0.0614   0.1024   4.6225   1.0196   2.8248   1.1503 1.797725 1.537114 
1 1 1   24   24   43 o   4.4054   0.7096   0.2275   0.0612   0.2519   0.0833   0.1988   0.0902   4.7187   0.9157   4.0921   1.0844 0.6266003 1.419259 
1 1 1   24   24   44 o   3.0947   0.7681   0.1054   0.0589   0.1096   0.0804   0.1007   0.0866   3.1294   1.0693   3.0600   1.1030 0.6937432E-01 1.536235 
1 1 1   24   24   45 o   2.1061   0.6603  -0.0138   0.0558  -0.0362   0.0764   0.0117   0.0816   1.9274   0.8806   2.2848   0.9842 -0.3574356 1.320633 
1 1 1   24   24   46 f   1.9195   0.6263  -0.0459   0.0562  -0.0428   0.0781  -0.0492   0.0810   1.9156   0.8815   1.9234   0.8899 -0.7820129E-02 1.252593 
1 1 1   24   24   47 o   2.7079   0.7018   0.0727   0.0499   0.0851   0.0722   0.0614   0.0690   2.8406   1.0093   2.5751   0.9754 0.2655182 1.403549 
1 1 1   24   24   48 f   3.0854   0.6713   0.1079   0.0454   0.1114   0.0616   0.1038   0.0671   3.1325   0.9222   3.0382   0.9758 0.9433985E-01 1.342596 
1 1 1   24   24   49 o   2.6166   0.6790   0.0661   0.0460   0.0574   0.0599   0.0785   0.0718   2.4636   0.9143   2.7696   1.0042 -0.3059661 1.358044 
1 1 1   24   25    0 o   6.5717   1.8955   0.6285   0.3448   0.6285   0.3448   0.6285   0.3448   6.5717   2.6807   6.5717   2.6807 0.000000 0.000000 
1 1 1   24   25    1 o   31.484   0.4820   9.9813   0.3034   9.6217   0.4221   10.365   0.4362   30.898   0.6831   32.071   0.6801 -1.172800 0.9639306 
1 1 1   24   25    2 o   6.6332   1.5654   0.4628   0.2440   0.5016   0.3456   0.4243   0.3444   6.8351   2.2160   6.4314   2.2117 0.4037209 3.130867 
1 1 1   24   25    3 o   8.3115   1.5043   0.7751   0.2531   0.8973   0.3521   0.6444   0.3641   9.0102   2.0059   7.6128   2.2422 1.397396 3.008506 
1 1 1   24   25    4 o   5.3180   1.5323   0.1196   0.2670   0.3133   0.3750  -0.0796   0.3802   6.0002   2.2731   4.6358   2.0554 1.364461 3.064584 
1 1 1   24   25    5 o   6.2711   1.6022   0.3799   0.2610   0.4620   0.3557   0.2841   0.3840   6.6373   2.2485   5.9049   2.2832 0.7324295 3.204436 
1 1 1   24   25    6 o   8.5960   1.5777   0.8449   0.2753   0.9523   0.3680   0.7086   0.4147   9.2601   2.0419   7.9320   2.4055 1.328161 3.155340 
1 1 1   24   25    7 o   5.6554   1.6069   0.2088   0.2803   0.2865   0.3835   0.1199   0.4106   5.9022   2.2818   5.4086   2.2632 0.4936309 3.213809 
1 1 1   24   25    8 o   13.846   0.9889   2.0028   0.2706   2.1168   0.3630   1.8601   0.4059   14.337   1.2659   13.354   1.5196 0.9826298 1.977759 
1 1 1   24   25    9 o   4.3056   1.3613  -0.1133   0.2441   0.0072   0.3283  -0.2621   0.3648   4.5578   1.9689   4.0533   1.8803 0.5044465 2.722553 
1 1 1   24   25   10 o   11.239   1.0437   1.3375   0.2281   1.4228   0.2967   1.2141   0.3567   11.746   1.2630   10.733   1.6619 1.013698 2.087304 
1 1 1   24   25   11 o   20.622   0.6107   4.3342   0.2506   4.5456   0.3435   4.0933   0.3666   21.181   0.8108   20.064   0.9135 1.116705 1.221456 
1 1 1   24   25   12 o   4.9862   1.4313   0.1406   0.2216   0.0895   0.2948   0.2070   0.3358   4.6363   1.9274   5.3360   2.1165 -0.6997237 2.862588 
1 1 1   24   25   13 o   19.739   0.5705   3.9813   0.2233   4.2536   0.3036   3.6607   0.3295   20.501   0.7405   18.977   0.8681 1.524450 1.141048 
1 1 1   24   25   14 o   20.564   0.5624   4.2957   0.2294   4.3288   0.3064   4.2534   0.3462   20.674   0.7410   20.454   0.8463 0.2200718 1.124838 
1 1 1   24   25   15 o   12.088   0.8571   1.5306   0.2048   1.7214   0.2828   1.3204   0.2969   12.928   1.0938   11.248   1.3198 1.679774 1.714109 
1 1 1   24   25   16 o   9.3510   1.0549   0.9261   0.1971   0.9055   0.2717   0.9491   0.2863   9.2493   1.4687   9.4526   1.5146 -0.2033072 2.109771 
1 1 1   24   25   17 o   8.6365   1.1662   0.8331   0.1949   0.9973   0.2690   0.6517   0.2828   9.7188   1.3841   7.5542   1.8773 2.164580 2.332387 
1 1 1   24   25   18 o   3.9960   1.2325  -0.0020   0.1846   0.0028   0.2487  -0.0079   0.2755   3.9221   1.7042   4.0699   1.7809 -0.1477430 2.464912 
1 1 1   24   25   19 o   5.5490   1.3294   0.3321   0.1790   0.4135   0.2476   0.2431   0.2590   6.0384   1.8642   5.0596   1.8958 0.9787898 2.658781 
1 1 1   24   25   20 o   6.8323   1.2536   0.5374   0.1726   0.5532   0.2334   0.5183   0.2563   6.9724   1.6889   6.6921   1.8531 0.2803493 2.507268 
1 1 1   24   25   21 o   4.0580   1.1870   0.0681   0.1638   0.1766   0.2204  -0.0660   0.2450   4.5015   1.7318   3.6145   1.6237 0.8870032 2.373921 
1 1 1   24   25   22 o   4.8544   1.2654   0.2325   0.1624   0.1916   0.2207   0.2808   0.2398   4.5671   1.7398   5.1416   1.8379 -0.5745692 2.530748 
1 1 1   24   25   23 o   4.1704   1.1567   0.0999   0.1554   0.2694   0.2124  -0.0953   0.2280   4.9803   1.7345   3.3604   1.5308 1.619946 2.313381 
1 1 1   24   25   24 o   12.163   0.6261   1.5348   0.1520   1.5434   0.2084   1.5251   0.2221   12.215   0.8529   12.111   0.9170 0.1038036 1.252290 
1 1 1   24   25   25 o   7.8201   0.9331   0.6702   0.1428   0.6229   0.1950   0.7247   0.2095   7.4619   1.3570   8.1782   1.2811 -0.7163033 1.866173 
1 1 1   24   25   26 o   6.1312   1.0967   0.4445   0.1413   0.6157   0.1990   0.2704   0.2007   7.3713   1.4007   4.8910   1.6878 2.480320 2.193356 
1 1 1   24   25   27 o   11.985   0.5930   1.5096   0.1405   1.7099   0.1953   1.2944   0.2024   12.860   0.7592   11.109   0.9110 1.751052 1.185916 
1 1 1   24   25   28 o   8.0175   0.8301   0.6975   0.1328   0.6340   0.1845   0.7657   0.1912   7.6194   1.2107   8.4156   1.1361 -0.7962847 1.660295 
1 1 1   24   25   29 o   4.4623   1.1377   0.2208   0.1300   0.2058   0.1784   0.2379   0.1899   4.3448   1.5819   4.5798   1.6356 -0.2350860 2.275465 
1 1 1   24   25   30 o   7.0090   0.8938   0.5746   0.1185   0.6697   0.1574   0.4502   0.1800   7.8968   0.9968   6.1212   1.4839 1.775618 1.787631 
1 1 1   24   25   31 o   5.3083   1.0693   0.3480   0.1194   0.3803   0.1700   0.3166   0.1677   5.5577   1.4959   5.0590   1.5285 0.4986281 2.138677 
1 1 1   24   25   32 f   2.9202   0.9261  -0.0216   0.1129   0.0233   0.1611  -0.0649   0.1584   3.1123   1.3619   2.7282   1.2552 0.3840921 1.852116 
1 1 1   24   25   33 f   4.5045   1.0371   0.2574   0.1074   0.2344   0.1504   0.2813   0.1534   4.3216   1.4619   4.6873   1.4714 -0.3657207 2.074204 
1 1 1   24   25   34 o   9.2975   0.5158   0.9310   0.0943   0.9898   0.1255   0.8546   0.1429   9.7000   0.6471   8.8950   0.8034 0.8049603 1.031595 
1 1 1   24   25   35 o   4.7886   0.9071   0.2830   0.0928   0.3979   0.1356   0.1820   0.1272   5.7246   1.2206   3.8526   1.3422 1.871970 1.814144 
1 1 1   24   25   36 o   9.7889   0.4459   1.0080   0.0871   0.9636   0.1259   1.0486   0.1205   9.5611   0.6586   10.017   0.6014 -0.4555225 0.8918831 
1 1 1   24   25   37 o   7.6786   0.5253   0.6384   0.0792   0.7449   0.1100   0.5234   0.1143   8.4096   0.6540   6.9477   0.8224 1.461944 1.050689 
1 1 1   24   25   38 o   4.2708   0.8768   0.2209   0.0786   0.1943   0.1029   0.2581   0.1217   3.9974   1.1951   4.5442   1.2833 -0.5467992 1.753608 
1 1 1   24   25   39 o   5.9722   0.6235   0.3922   0.0742   0.3571   0.1054   0.4266   0.1043   5.6783   0.9284   6.2662   0.8325 -0.5879035 1.246934 
1 1 1   24   25   40 o   3.5254   0.8212   0.1452   0.0695   0.1887   0.0959   0.0971   0.1009   3.9604   1.1460   3.0904   1.1766 0.8699815 1.642489 
1 1 1   24   25   41 o   4.4392   0.7457   0.2315   0.0653   0.2273   0.0903   0.2361   0.0944   4.4045   1.0407   4.4738   1.0682 -0.6927729E-01 1.491383 
1 1 1   24   25   42 o   2.8549   0.7918   0.0676   0.0666   0.0342   0.0896   0.1088   0.0996   2.5253   1.0571   3.1845   1.1792 -0.6591580 1.583616 
1 1 1   24   25   43 o   3.2997   0.7415   0.1253   0.0549   0.1199   0.0760   0.1313   0.0794   3.2349   1.0380   3.3645   1.0593 -0.1296535 1.483066 
1 1 1   24   25   44 o   2.7249   0.7106   0.0695   0.0529   0.0335   0.0746   0.1060   0.0750   2.3724   0.9765   3.0774   1.0326 -0.7049608 1.421167 
1 1 1   24   25   45 o   1.8986   0.6049  -0.0217   0.0485  -0.0168   0.0678  -0.0268   0.0693   1.9189   0.8584   1.8782   0.8525 0.4067624E-01 1.209765 
1 1 1   24   25   46 o   2.2545   0.6390   0.0341   0.0443   0.0489   0.0627   0.0193   0.0625   2.3938   0.9230   2.1152   0.8839 0.2786069 1.277960 
1 1 1   24   25   47 o   2.5980   0.6391   0.0703   0.0407   0.0675   0.0603   0.0727   0.0551   2.5808   0.9220   2.6152   0.8852 -0.3438020E-01 1.278102 
1 1 1   24   26    0 o   22.621   0.5656   5.1742   0.3609   5.1742   0.3609   5.1742   0.3609   22.621   0.7999   22.621   0.7999 0.000000 0.000000 
1 1 1   24   26    1 o   4.2983   1.3425  -0.0593   0.2295   0.0345   0.3213  -0.1570   0.3278   4.5686   1.9601   4.0280   1.8351 0.5406499 2.685023 
1 1 1   24   26    2 o   7.7612   1.4893   0.6911   0.2376   0.7415   0.3230   0.6318   0.3506   8.0870   2.0045   7.4353   2.2032 0.6517386 2.978606 
1 1 1   24   26    3 o   7.8474   1.4639   0.6863   0.2371   0.4940   0.3189   0.9236   0.3544   6.6606   2.1258   9.0343   2.0134 -2.373632 2.927891 
1 1 1   24   26    4 o   5.1608   1.4585   0.1823   0.2240   0.1361   0.2895   0.2512   0.3537   4.7663   1.9361   5.5553   2.1820 -0.7889767 2.917071 
1 1 1   24   26    5 o   8.0710   1.3671   0.7223   0.2181   0.5818   0.2903   0.9045   0.3305   7.1663   1.9665   8.9757   1.8995 -1.809422 2.734118 
1 1 1   24   26    6 o   6.9575   1.4055   0.5517   0.2079   0.6429   0.2863   0.4499   0.3023   7.5387   1.8986   6.3762   2.0729 1.162519 2.810925 
1 1 1   24   26    7 o   13.642   0.7617   1.9082   0.2073   1.7694   0.2817   2.0722   0.3061   13.104   1.0749   14.179   1.0796 -1.075044 1.523459 
1 1 1   24   26    8 o   4.7552   1.3623   0.1325   0.2036   0.0495   0.2790   0.2271   0.2977   4.3277   1.8406   5.1827   2.0089 -0.8549614 2.724589 
1 1 1   24   26    9 o   4.0309   1.2424  -0.0274   0.1906  -0.1235   0.2596   0.0850   0.2806   3.5918   1.6354   4.4700   1.8708 -0.8781497 2.484854 
1 1 1   24   26   10 o   6.1835   1.3400   0.4277   0.1884   0.5640   0.2611   0.2796   0.2722   7.0380   1.8358   5.3289   1.9526 1.709115 2.680057 
1 1 1   24   26   11 o   7.1794   1.3194   0.5768   0.1932   0.4342   0.2581   0.7584   0.2913   6.1940   1.9014   8.1649   1.8297 -1.970905 2.638725 
1 1 1   24   26   12 o   5.0940   1.3043   0.2214   0.1817   0.0503   0.2485   0.4179   0.2664   4.1037   1.7410   6.0844   1.9427 -1.980743 2.608683 
1 1 1   24   26   13 o   21.778   0.4518   4.8144   0.1964   4.9857   0.2729   4.6304   0.2829   22.191   0.6150   21.365   0.6621 0.8262253 0.9036444 
1 1 1   24   26   14 o   4.5861   1.2296   0.1563   0.1708   0.3208   0.2266  -0.0601   0.2599   5.4109   1.7946   3.7613   1.6815 1.649631 2.459217 
1 1 1   24   26   15 o   9.6809   0.8598   0.9774   0.1653   0.8354   0.2230   1.1507   0.2464   8.8919   1.2542   10.470   1.1765 -1.577846 1.719648 
1 1 1   24   26   16 o   3.8537   1.1640   0.0273   0.1620   0.1040   0.2229  -0.0586   0.2358   4.1403   1.6931   3.5671   1.5979 0.5732360 2.328088 
1 1 1   24   26   17 o   16.646   0.5031   2.8332   0.1671   2.9328   0.2311   2.7242   0.2418   16.967   0.6810   16.325   0.7406 0.6420727 1.006108 
1 1 1   24   26   18 o   12.416   0.6278   1.6083   0.1543   1.8176   0.2144   1.3839   0.2221   13.297   0.8063   11.536   0.9625 1.761138 1.255603 
1 1 1   24   26   19 o   7.2521   1.0559   0.6042   0.1497   0.7331   0.2045   0.4552   0.2199   8.2773   1.2353   6.2268   1.7128 2.050536 2.111796 
1 1 1   24   26   20 o   14.116   0.5305   2.0515   0.1492   2.1060   0.2044   1.9893   0.2184   14.335   0.7129   13.897   0.7857 0.4387770 1.060917 
1 1 1   24   26   21 o   6.7842   1.0339   0.5286   0.1386   0.6146   0.1892   0.4290   0.2036   7.5387   1.2550   6.0298   1.6434 1.508880 2.067766 
1 1 1   24   26   22 f   7.2474   0.9360   0.5799   0.1327   0.5290   0.1810   0.6391   0.1951   6.8350   1.3721   7.6599   1.2733 -0.8248372 1.871912 
1 1 1   24   26   23 o   4.6984   1.1178   0.2505   0.1252   0.2846   0.1733   0.2133   0.1810   4.9477   1.5656   4.4491   1.5959 0.4985995 2.235595 
1 1 1   24   26   24 o   5.6502   1.0630   0.3756   0.1221   0.3505   0.1679   0.4037   0.1779   5.4544   1.4954   5.8460   1.5112 -0.3915544 2.125998 
1 1 1   24   26   25 o   3.9335   1.0620   0.1426   0.1180   0.0899   0.1631   0.2006   0.1710   3.5672   1.4518   4.2999   1.5505 -0.7326806 2.124076 
1 1 1   24   26   26 o   8.8494   0.6551   0.8383   0.1142   0.9830   0.1604   0.6895   0.1627   9.6825   0.8285   8.0164   1.0149 1.666070 1.310177 
1 1 1   24   26   27 o   3.1178   0.9421   0.0195   0.1067  -0.0498   0.1469   0.0968   0.1552   2.7217   1.2368   3.5139   1.4216 -0.7922561 1.884296 
1 1 1   24   26   28 o   12.223   0.4354   1.5432   0.1062   1.5363   0.1450   1.5511   0.1559   12.208   0.5937   12.239   0.6369 -0.3082371E-01 0.8707570 
1 1 1   24   26   29 f   6.3872   0.8123   0.4791   0.0987   0.5809   0.1347   0.3610   0.1451   7.3230   0.9197   5.4514   1.3391 1.871526 1.624522 
1 1 1   24   26   30 o   4.6570   0.9401   0.2694   0.0921   0.2846   0.1268   0.2523   0.1340   4.8180   1.2897   4.4959   1.3683 0.3220854 1.880289 
1 1 1   24   26   31 o   4.8345   0.9188   0.2946   0.0923   0.3527   0.1293   0.2344   0.1318   5.3766   1.2291   4.2923   1.3661 1.084345 1.837644 
1 1 1   24   26   32 o   7.3985   0.5769   0.5924   0.0853   0.5704   0.1189   0.6157   0.1225   7.2544   0.8198   7.5426   0.8120 -0.2882028 1.153865 
1 1 1   24   26   33 o   2.8918   0.8529   0.0434   0.0849  -0.0207   0.1182   0.1118   0.1221   2.4858   1.1217   3.2977   1.2850 -0.8118265 1.705757 
1 1 1   24   26   34 o   4.4977   0.8918   0.2546   0.0852   0.2012   0.1257   0.3000   0.1160   4.0158   1.3367   4.9795   1.1809 -0.9637547 1.783580 
1 1 1   24   26   35 o   3.8674   0.8597   0.1811   0.0773   0.2377   0.1069   0.1191   0.1120   4.4193   1.1850   3.3155   1.2459 1.103767 1.719416 
1 1 1   24   26   36 o   4.3956   0.8373   0.2359   0.0756   0.2557   0.1043   0.2141   0.1096   4.6174   1.1360   4.1738   1.2302 0.4435606 1.674507 
1 1 1   24   26   37 o   3.3094   0.8383   0.1162   0.0713   0.0757   0.0950   0.1684   0.1078   2.8824   1.1310   3.7365   1.2377 -0.8540769 1.676637 
1 1 1   24   26   38 o   3.1259   0.8008   0.1008   0.0672   0.1493   0.0941   0.0504   0.0959   3.5551   1.1567   2.6968   1.1079 0.8582697 1.601671 
1 1 1   24   26   39 o   4.8392   0.6372   0.2615   0.0601   0.2232   0.0839   0.3019   0.0862   4.3985   0.9788   5.2799   0.8160 -0.8813372 1.274341 
1 1 1   24   26   40 o   2.6661   0.7406   0.0565   0.0594   0.0906   0.0830   0.0206   0.0851   2.9474   1.0783   2.3847   1.0156 0.5626671 1.481277 
1 1 1   24   26   41 o   2.0684   0.6461  -0.0327   0.0564   0.0393   0.0799  -0.1042   0.0796   2.4708   1.0124   1.6660   0.8030 0.8048271 1.292219 
1 1 1   24   26   42 f   3.2339   0.6897   0.1179   0.0500   0.0794   0.0700   0.1579   0.0714   2.7686   0.9923   3.6993   0.9581 -0.9307668 1.379332 
1 1 1   24   26   43 o   2.2274   0.6490   0.0263   0.0472   0.0429   0.0638   0.0062   0.0702   2.3455   0.9247   2.1092   0.9107 0.2363017 1.297907 
1 1 1   24   26   44 o   1.8977   0.5867  -0.0069   0.0431   0.0153   0.0607  -0.0295   0.0611   2.0581   0.8662   1.7374   0.7917 0.3207414 1.173448 
1 1 1   24   26   45 o   2.1376   0.5994   0.0309   0.0388   0.0479   0.0543   0.0133   0.0554   2.3076   0.8673   1.9677   0.8277 0.3399866 1.198884 
1 1 1   24   27    0 o   3.8743   1.6060   0.2171   0.2902   0.2171   0.2902   0.2171   0.2902   3.8743   2.2712   3.8743   2.2712 0.000000 0.000000 
1 1 1   24   27    1 o   6.3617   1.4090   0.4320   0.2103   0.7025   0.3186   0.2230   0.2800   7.7036   2.0365   5.0197   1.9478 2.683895 2.818007 
1 1 1   24   27    2 o   11.471   0.8443   1.3883   0.1915   1.3223   0.2887   1.4402   0.2560   11.180   1.2910   11.761   1.0883 -0.5813904 1.688554 
1 1 1   24   27    3 o   4.7841   1.3268   0.1904   0.1850   0.1744   0.2583   0.2072   0.2652   4.6898   1.8574   4.8784   1.8951 -0.1886120 2.653547 
1 1 1   24   27    4 o   6.3220   1.3658   0.4515   0.1901   0.3506   0.2547   0.5783   0.2855   5.6287   1.9025   7.0153   1.9602 -1.386610 2.731607 
1 1 1   24   27    5 o   4.5252   1.3242   0.1192   0.1952   0.1393   0.2588   0.0926   0.2972   4.5189   1.8325   4.5315   1.9121 -0.1259470E-01 2.648423 
1 1 1   24   27    6 o   13.953   0.6930   2.0175   0.1932   2.1021   0.2714   1.9306   0.2751   14.264   0.9513   13.643   1.0081 0.6211128 1.386079 
1 1 1   24   27    7 o   8.5106   1.0485   0.7914   0.1735   0.6774   0.2389   0.9185   0.2523   7.7548   1.5949   9.2664   1.3616 -1.511574 2.097040 
1 1 1   24   27    8 o   3.8850   1.1672  -0.0253   0.1706  -0.2225   0.2360   0.1907   0.2469   3.0821   1.4532   4.6879   1.8270 -1.605798 2.334440 
1 1 1   24   27    9 o   13.328   0.6524   1.8367   0.1739   1.8475   0.2463   1.8260   0.2456   13.368   0.9212   13.288   0.9240 0.7921028E-01 1.304716 
1 1 1   24   27   10 o   3.8266   1.1360  -0.0065   0.1625   0.1959   0.2246  -0.2287   0.2354   4.6005   1.7544   3.0527   1.4436 1.547849 2.271999 
1 1 1   24   27   11 o   6.8895   1.1873   0.5513   0.1629   0.4777   0.2302   0.6252   0.2305   6.3868   1.7509   7.3922   1.6041 -1.005352 2.374615 
1 1 1   24   27   12 o   17.812   0.4899   3.2363   0.1709   3.2196   0.2203   3.2616   0.2708   17.792   0.6192   17.832   0.7594 -0.4003716E-01 0.9798386 
1 1 1   24   27   13 o   12.446   0.6052   1.5868   0.1498   1.3899   0.2019   1.8284   0.2236   11.587   0.8711   13.305   0.8403 -1.718081 1.210358 
1 1 1   24   27   14 o   10.024   0.7461   1.0523   0.1490   0.9818   0.2006   1.1391   0.2227   9.6595   1.0382   10.388   1.0717 -0.7281923 1.492130 
1 1 1   24   27   15 o   4.8400   1.1818   0.2591   0.1390   0.2510   0.1906   0.2684   0.2031   4.7704   1.6447   4.9097   1.6975 -0.1392865 2.363645 
1 1 1   24   27   16 o   4.9502   1.1648   0.2719   0.1371   0.1965   0.1881   0.3577   0.2004   4.3922   1.6215   5.5081   1.6727 -1.115836 2.329592 
1 1 1   24   27   17 o   6.4623   1.0332   0.4792   0.1304   0.4354   0.1777   0.5303   0.1921   6.1348   1.4658   6.7897   1.4565 -0.6549687 2.066416 
1 1 1   24   27   18 o   6.1969   1.0483   0.4464   0.1283   0.4193   0.1772   0.4763   0.1860   5.9942   1.4837   6.3995   1.4812 -0.4052963 2.096514 
1 1 1   24   27   19 o   9.4639   0.6684   0.9424   0.1262   0.9167   0.1720   0.9725   0.1858   9.3363   0.9210   9.5915   0.9688 -0.2552156 1.336755 
1 1 1   24   27   20 o   10.617   0.5734   1.1723   0.1217   1.1233   0.1677   1.2268   0.1767   10.385   0.8074   10.849   0.8145 -0.4641800 1.146886 
1 1 1   24   27   21 f   6.5808   0.9323   0.4971   0.1181   0.5132   0.1615   0.4786   0.1732   6.7436   1.2442   6.4180   1.3888 0.3255806 1.864635 
1 1 1   24   27   22 o   5.5432   1.0023   0.3691   0.1134   0.4404   0.1552   0.2876   0.1659   6.1848   1.2966   4.9016   1.5287 1.283169 2.004570 
1 1 1   24   27   23 o   8.9771   0.6172   0.8737   0.1076   1.0479   0.1477   0.6768   0.1571   10.026   0.7368   7.9285   0.9905 2.097365 1.234447 
1 1 1   24   27   24 o   2.7975   0.8876  -0.0321   0.1037  -0.0757   0.1429   0.0164   0.1508   2.5655   1.1850   3.0294   1.3217 -0.4638689 1.775171 
1 1 1   24   27   25 o   7.5542   0.6667   0.6272   0.0984   0.7571   0.1379   0.4922   0.1406   8.4369   0.8173   6.6715   1.0536 1.765337 1.333455 
1 1 1   24   27   26 o   3.9442   0.9753   0.1815   0.0956   0.1429   0.1314   0.2247   0.1392   3.6178   1.3516   4.2706   1.4064 -0.6527941 1.950577 
1 1 1   24   27   27 o   8.8661   0.5461   0.8391   0.0967   0.9056   0.1400   0.7786   0.1336   9.2098   0.7603   8.5224   0.7840 0.6874075 1.092102 
1 1 1   24   27   28 o   6.8767   0.6427   0.5207   0.0882   0.5068   0.1205   0.5367   0.1295   6.7934   0.8871   6.9600   0.9301 -0.1665521 1.285347 
1 1 1   24   27   29 o   3.2856   0.8603   0.0934   0.0848   0.2063   0.1188  -0.0236   0.1210   4.0727   1.2971   2.4984   1.1307 1.574238 1.720699 
1 1 1   24   27   30 o   2.4252   0.7790  -0.0333   0.0822  -0.0541   0.1108  -0.0078   0.1227   2.2613   1.0441   2.5890   1.1565 -0.3277106 1.558082 
1 1 1   24   27   31 o   3.1670   0.8574   0.1017   0.0769   0.1262   0.1057   0.0740   0.1122   3.3550   1.2179   2.9789   1.2073 0.3760490 1.714862 
1 1 1   24   27   32 o   2.6548   0.7960   0.0340   0.0733   0.0248   0.1003   0.0445   0.1073   2.5618   1.0971   2.7477   1.1537 -0.1859345 1.592074 
1 1 1   24   27   33 o   3.4647   0.8724   0.1359   0.0765   0.1672   0.1124   0.1089   0.1043   3.7252   1.2639   3.2042   1.2027 0.5210481 1.744739 
1 1 1   24   27   34 o   2.4199   0.7548  -0.0442   0.0775  -0.1510   0.1074   0.0721   0.1120   1.8752   0.9102   2.9646   1.2043 -1.089352 1.509555 
1 1 1   24   27   35 o   6.6941   0.5303   0.4745   0.0697   0.3637   0.0940   0.6098   0.1039   5.7977   0.8104   7.5905   0.6842 -1.792801 1.060599 
1 1 1   24   27   36 o   5.7513   0.6474   0.3748   0.0704   0.4036   0.0922   0.3346   0.1091   6.1407   0.7510   5.3619   1.0548 0.7788301 1.294880 
1 1 1   24   27   37 o   2.2982   0.7142  -0.0010   0.0636   0.0129   0.0871  -0.0168   0.0932   2.3531   1.0152   2.2433   1.0047 0.1098425 1.428308 
1 1 1   24   27   38 o   3.9161   0.7353   0.1802   0.0586   0.1804   0.0836   0.1800   0.0820   3.9155   1.0471   3.9167   1.0326 -0.1168013E-02 1.470595 
1 1 1   24   27   39 o   3.2912   0.7339   0.1224   0.0561   0.0784   0.0793   0.1665   0.0794   2.8109   1.0500   3.7715   1.0256 -0.9606669 1.467754 
1 1 1   24   27   40 o   2.7157   0.6986   0.0737   0.0503   0.0455   0.0751   0.0966   0.0678   2.4778   0.9945   2.9536   0.9814 -0.4758077 1.397239 
1 1 1   24   27   41 o   2.9174   0.6415   0.0911   0.0445   0.0422   0.0631   0.1398   0.0629   2.3315   0.9196   3.5033   0.8947 -1.171735 1.283013 
1 1 1   24   27   42 o   1.8902   0.5825  -0.0109   0.0432   0.0262   0.0604  -0.0497   0.0617   2.1499   0.8805   1.6305   0.7629 0.5194163 1.165014 
1 1 1   24   27   43 o   4.1234   0.4647   0.1828   0.0371   0.2043   0.0515   0.1596   0.0534   4.4274   0.5813   3.8194   0.7252 0.6080399 0.9294080 
1 1 1   24   28    0 o   5.3769   1.5227   0.4318   0.2238   0.4318   0.2238   0.4318   0.2238   5.3769   2.1534   5.3769   2.1534 0.000000 0.000000 
1 1 1   24   28    1 o   9.3110   0.8104   0.9242   0.1505   0.9035   0.2191   0.9426   0.2072   9.1891   1.1921   9.4329   1.0980 -0.2437935 1.620731 
1 1 1   24   28    2 o   8.4215   0.9950   0.8144   0.1570   0.6317   0.2378   0.9555   0.2091   7.3485   1.6576   9.4946   1.1009 -2.146103 1.989916 
1 1 1   24   28    3 o   4.1339   1.1727   0.1136   0.1550  -0.0171   0.2285   0.2251   0.2110   3.6053   1.5966   4.6626   1.7180 -1.057356 2.345337 
1 1 1   24   28    4 o   11.113   0.7261   1.2971   0.1612   1.3760   0.2352   1.2273   0.2213   11.430   1.0291   10.796   1.0247 0.6331930 1.452199 
1 1 1   24   28    5 o   8.2599   1.0034   0.7642   0.1602   0.6282   0.2248   0.9046   0.2283   7.3652   1.5724   9.1546   1.2469 -1.789471 2.006758 
1 1 1   24   28    6 o   5.7492   1.2248   0.3928   0.1527   0.3583   0.2155   0.4276   0.2166   5.5094   1.7461   5.9891   1.7181 -0.4796987 2.449644 
1 1 1   24   28    7 o   7.6737   0.9304   0.6490   0.1397   0.6366   0.1918   0.6630   0.2039   7.6682   1.2509   7.6791   1.3776 -0.1086426E-01 1.860756 
1 1 1   24   28    8 f   6.9734   1.0985   0.5623   0.1493   0.4942   0.2034   0.6419   0.2199   6.4904   1.5797   7.4565   1.5269 -0.9661365 2.197029 
1 1 1   24   28    9 o   11.453   0.6496   1.3757   0.1484   1.4349   0.2063   1.3121   0.2138   11.730   0.8793   11.175   0.9565 0.5550432 1.299243 
1 1 1   24   28   10 o   3.1041   1.0097  -0.1012   0.1446  -0.0959   0.1977  -0.1074   0.2119   3.0643   1.4067   3.1439   1.4487 -0.7960653E-01 2.019318 
1 1 1   24   28   11 o   3.2308   1.0367  -0.0706   0.1468  -0.1271   0.2102  -0.0169   0.2050   3.0647   1.4239   3.3969   1.5072 -0.3321626 2.073435 
1 1 1   24   28   12 o   13.110   0.5419   1.7775   0.1416   1.7559   0.1924   1.8032   0.2093   13.040   0.7376   13.181   0.7941 -0.1415110 1.083814 
1 1 1   24   28   13 o   6.2025   1.0714   0.4642   0.1350   0.5854   0.1852   0.3265   0.1974   7.1796   1.3393   5.2253   1.6727 1.954264 2.142792 
1 1 1   24   28   14 o   4.9311   1.1461   0.2840   0.1301   0.2597   0.1743   0.3146   0.1954   4.7325   1.5739   5.1297   1.6664 -0.3972144 2.292197 
1 1 1   24   28   15 o   3.1568   0.9894  -0.0143   0.1241  -0.0391   0.1723   0.0124   0.1789   3.0221   1.3595   3.2914   1.4378 -0.2692835 1.978732 
1 1 1   24   28   16 o   14.565   0.4214   2.1825   0.1222   2.3250   0.1690   2.0265   0.1768   15.085   0.5601   14.044   0.6296 1.040649 0.8427117 
1 1 1   24   28   17 o   3.4380   0.9858   0.0183   0.1185  -0.1461   0.1613   0.2112   0.1747   2.5336   1.1967   4.3424   1.5670 -1.808854 1.971633 
1 1 1   24   28   18 o   3.4624   1.0004   0.0780   0.1121   0.0159   0.1558   0.1446   0.1614   3.0883   1.3455   3.8364   1.4808 -0.7480958 2.000810 
1 1 1   24   28   19 o   8.3518   0.6314   0.7473   0.1050   0.7936   0.1453   0.6967   0.1518   8.6543   0.8397   8.0494   0.9432 0.6048918 1.262816 
1 1 1   24   28   20 o   3.6131   0.9694   0.1250   0.1013   0.1970   0.1390   0.0435   0.1479   4.0997   1.4057   3.1265   1.3351 0.9732516 1.938730 
1 1 1   24   28   21 o   10.547   0.4576   1.1569   0.0962   1.1346   0.1306   1.1834   0.1424   10.450   0.6246   10.644   0.6689 -0.1932526 0.9151803 
1 1 1   24   28   22 o   2.7368   0.8598  -0.0210   0.0961  -0.0883   0.1306   0.0584   0.1418   2.3564   1.1040   3.1171   1.3185 -0.7606983 1.719634 
1 1 1   24   28   23 o   3.4941   0.9435   0.1320   0.0923   0.1529   0.1260   0.1076   0.1357   3.6399   1.3290   3.3484   1.3396 0.2914956 1.887059 
1 1 1   24   28   24 o   3.5444   0.9268   0.1384   0.0883   0.0923   0.1205   0.1919   0.1298   3.1540   1.2622   3.9347   1.3575 -0.7807238 1.853631 
1 1 1   24   28   25 o   3.3509   0.9187   0.1175   0.0880   0.1294   0.1255   0.1059   0.1236   3.4391   1.3113   3.2627   1.2871 0.1763716 1.837439 
1 1 1   24   28   26 o   3.8628   0.9362   0.1835   0.0883   0.1481   0.1307   0.2132   0.1198   3.5933   1.3467   4.1323   1.3010 -0.5389810 1.872458 
1 1 1   24   28   27 o   3.6263   0.8885   0.1542   0.0791   0.1250   0.1091   0.1865   0.1148   3.3541   1.2356   3.8986   1.2771 -0.5444655 1.776991 
1 1 1   24   28   28 o   5.5254   0.7252   0.3446   0.0778   0.2676   0.1043   0.4409   0.1167   4.7388   1.1175   6.3119   0.9247 -1.573141 1.450499 
1 1 1   24   28   29 o   2.4618   0.7799  -0.0203   0.0788  -0.0529   0.1043   0.0234   0.1205   2.1937   1.0129   2.7298   1.1862 -0.5361159 1.559766 
1 1 1   24   28   30 o   3.0608   0.8341   0.0864   0.0752   0.1366   0.1045   0.0323   0.1084   3.4421   1.2147   2.6795   1.1436 0.7626402 1.668290 
1 1 1   24   28   31 f   3.0492   0.8239   0.0886   0.0711   0.0543   0.0977   0.1274   0.1038   2.7383   1.1204   3.3601   1.2081 -0.6217360 1.647716 
1 1 1   24   28   32 o   2.6202   0.7862   0.0262   0.0737  -0.0243   0.1085   0.0693   0.1003   2.3716   1.0722   2.8688   1.1501 -0.4971578 1.572358 
1 1 1   24   28   33 o   2.9079   0.7820   0.0762   0.0649   0.0332   0.0900   0.1230   0.0938   2.5219   1.0577   3.2940   1.1521 -0.7720709 1.564015 
1 1 1   24   28   34 o   6.4342   0.4566   0.4361   0.0587   0.4572   0.0823   0.4143   0.0837   6.6041   0.6228   6.2644   0.6678 0.3396950 0.9132053 
1 1 1   24   28   35 o   2.3765   0.7105   0.0158   0.0609   0.0583   0.0806  -0.0407   0.0929   2.6350   1.0394   2.1179   0.9690 0.5170989 1.421026 
1 1 1   24   28   36 o   4.6633   0.5453   0.2366   0.0496   0.2530   0.0698   0.2199   0.0705   4.8770   0.7156   4.4495   0.8230 0.4274783 1.090600 
1 1 1   24   28   37 o   3.4523   0.6672   0.1368   0.0475   0.1216   0.0667   0.1524   0.0678   3.2592   0.9596   3.6453   0.9274 -0.3861783 1.334487 
1 1 1   24   28   38 o   2.5290   0.6832   0.0567   0.0484   0.0709   0.0685   0.0426   0.0684   2.6691   0.9793   2.3890   0.9530 0.2801623 1.366475 
1 1 1   24   28   39 o   2.1154   0.6272   0.0126   0.0458   0.0426   0.0659  -0.0153   0.0636   2.3636   0.9375   1.8673   0.8334 0.4963522 1.254351 
1 1 1   24   28   40 o   2.2100   0.6200   0.0294   0.0428   0.0621   0.0597  -0.0051   0.0613   2.5146   0.9151   1.9054   0.8368 0.6091672 1.240021 
1 1 1   24   28   41 o   2.9171   0.7137   0.0887   0.0485   0.1069   0.0846   0.0798   0.0592   3.1118   1.0938   2.7223   0.9172 0.3894980 1.427438 
1 1 1   24   29    0 f   7.1339   0.9393   0.5798   0.1709   0.5798   0.1709   0.5798   0.1709   7.1339   1.3283   7.1339   1.3283 0.000000 0.000000 
1 1 1   24   29    1 o   4.9579   1.0912   0.2902   0.1200   0.2644   0.1705   0.3155   0.1689   4.7596   1.5567   5.1562   1.5295 -0.3966246 2.182335 
1 1 1   24   29    2 o   6.7939   0.9193   0.5271   0.1209   0.6799   0.1717   0.3769   0.1702   7.9482   1.0804   5.6396   1.4876 2.308566 1.838540 
1 1 1   24   29    3 f   4.4084   1.0241   0.1288   0.1286   0.4440   0.1965  -0.1070   0.1700   6.0596   1.5985   2.7571   1.2807 3.302500 2.048294 
1 1 1   24   29    4 f   5.8334   1.0677   0.4071   0.1286   0.2969   0.1817   0.5177   0.1821   4.9921   1.6058   6.6746   1.4077 -1.682567 2.135467 
1 1 1   24   29    5 o   4.0638   1.1034   0.1593   0.1266   0.1978   0.1806   0.1222   0.1774   4.2997   1.5886   3.8279   1.5316 0.4717989 2.206713 
1 1 1   24   29    6 o   11.117   0.5787   1.2902   0.1285   1.2461   0.1767   1.3397   0.1873   10.922   0.8090   11.313   0.8276 -0.3915339 1.157323 
1 1 1   24   29    7 o   6.5450   0.9520   0.4848   0.1228   0.3541   0.1661   0.6422   0.1823   5.4453   1.4846   7.6447   1.1922 -2.199415 1.904027 
1 1 1   24   29    8 f   3.4818   1.0468   0.0510   0.1278   0.0990   0.1857   0.0078   0.1763   3.7293   1.5386   3.2342   1.4199 0.4951375 2.093683 
1 1 1   24   29    9 o   10.310   0.6060   1.1186   0.1248   1.2084   0.1800   1.0355   0.1731   10.718   0.8396   9.9017   0.8740 0.8165159 1.211931 
1 1 1   24   29   10 o   5.4955   1.0960   0.3695   0.1253   0.3787   0.1858   0.3618   0.1696   5.5335   1.5928   5.4575   1.5059 0.7595968E-01 2.191993 
1 1 1   24   29   11 o   6.1772   0.9440   0.4474   0.1132   0.4642   0.1619   0.4313   0.1584   6.2987   1.3270   6.0556   1.3430 0.2430940 1.888007 
1 1 1   24   29   12 o   4.5355   1.0339   0.2441   0.1085   0.1881   0.1516   0.3031   0.1554   4.0832   1.4609   4.9877   1.4634 -0.9045148 2.067783 
1 1 1   24   29   13 o   3.4444   0.9994   0.0896   0.1096   0.0840   0.1470   0.0966   0.1646   3.3570   1.3743   3.5317   1.4515 -0.1747606 1.998848 
1 1 1   24   29   14 o   5.6463   0.9945   0.3927   0.1121   0.4245   0.1522   0.3550   0.1659   5.9696   1.3104   5.3231   1.4963 0.6464734 1.988986 
1 1 1   24   29   15 o   4.5173   1.0412   0.2537   0.1080   0.2582   0.1488   0.2488   0.1568   4.5600   1.4518   4.4745   1.4929 0.8546209E-01 2.082439 
1 1 1   24   29   16 o   2.7480   0.8813  -0.0348   0.1052  -0.0556   0.1443  -0.0111   0.1535   2.6190   1.2021   2.8770   1.2891 -0.2580447 1.762641 
1 1 1   24   29   17 o   2.6512   0.8563  -0.0413   0.1013  -0.0321   0.1375  -0.0522   0.1497   2.6373   1.1980   2.6652   1.2238 -0.2787447E-01 1.712539 
1 1 1   24   29   18 o   3.0449   0.9162   0.0484   0.1004   0.1025   0.1342  -0.0206   0.1515   3.3040   1.3278   2.7857   1.2628 0.5182190 1.832406 
1 1 1   24   29   19 o   4.1744   0.9696   0.2210   0.0953   0.2629   0.1315   0.1746   0.1384   4.5456   1.3496   3.8033   1.3924 0.7422395 1.939149 
1 1 1   24   29   20 o   3.0328   0.8942   0.0564   0.0919   0.0010   0.1255   0.1203   0.1349   2.6569   1.1790   3.4087   1.3446 -0.7517762 1.788339 
1 1 1   24   29   21 o   4.9350   0.8827   0.2974   0.0886   0.2231   0.1205   0.3847   0.1307   4.2221   1.3002   5.6480   1.1941 -1.425956 1.765352 
1 1 1   24   29   22 o   3.5765   0.8743   0.1243   0.0863   0.0047   0.1184   0.2596   0.1260   2.6143   1.1547   4.5387   1.3131 -1.924464 1.748562 
1 1 1   24   29   23 o   2.7654   0.8370   0.0249   0.0854   0.0811   0.1181  -0.0365   0.1236   3.0635   1.2399   2.4674   1.1248 0.5961611 1.674037 
1 1 1   24   29   24 o   4.1919   0.8755   0.2166   0.0787   0.1981   0.1113   0.2351   0.1112   4.0117   1.2520   4.3722   1.2240 -0.3605056 1.750906 
1 1 1   24   29   25 o   4.4364   0.8732   0.2430   0.0801   0.2370   0.1204   0.2478   0.1073   4.3532   1.2914   4.5195   1.1758 -0.1663051 1.746484 
1 1 1   24   29   26 o   5.2812   0.7454   0.3245   0.0759   0.3174   0.1048   0.3323   0.1100   5.2298   1.0388   5.3327   1.0692 -0.1029000 1.490766 
1 1 1   24   29   27 o   3.5195   0.8557   0.1446   0.0741   0.1762   0.1023   0.1097   0.1074   3.8164   1.2024   3.2226   1.2178 0.5937774 1.711335 
1 1 1   24   29   28 o   2.7088   0.8205   0.0259   0.0777  -0.0005   0.0994   0.0673   0.1245   2.4027   1.0598   3.0148   1.2528 -0.6121824 1.640987 
1 1 1   24   29   29 o   2.3744   0.7385  -0.0015   0.0684   0.0233   0.0953  -0.0278   0.0983   2.5047   1.0708   2.2441   1.0173 0.2605724 1.476950 
1 1 1   24   29   30 o   3.3044   0.7979   0.1248   0.0634   0.1263   0.0891   0.1233   0.0902   3.3184   1.1250   3.2904   1.1316 0.2797699E-01 1.595718 
1 1 1   24   29   31 o   2.7014   0.7673   0.0557   0.0631   0.0768   0.0945   0.0387   0.0849   2.8883   1.1293   2.5144   1.0390 0.3738525 1.534544 
1 1 1   24   29   32 o   2.2415   0.6781   0.0031   0.0561  -0.0407   0.0786   0.0486   0.0802   1.9332   0.8873   2.5497   1.0257 -0.6164403 1.356236 
1 1 1   24   29   33 o   2.5684   0.7069   0.0568   0.0523   0.0612   0.0740   0.0525   0.0738   2.6088   1.0037   2.5280   0.9956 0.8077598E-01 1.413745 
1 1 1   24   29   34 o   2.4529   0.6926   0.0397   0.0537   0.0762   0.0723  -0.0050   0.0800   2.7480   1.0067   2.1578   0.9516 0.5902059 1.385268 
1 1 1   24   29   35 o   4.1942   0.5722   0.1953   0.0467   0.2412   0.0661   0.1496   0.0659   4.7708   0.6931   3.6176   0.9108 1.153242 1.144486 
1 1 1   24   29   36 o   2.4221   0.6285   0.0398   0.0452  -0.0228   0.0637   0.1031   0.0640   1.8196   0.8222   3.0246   0.9508 -1.205023 1.257002 
1 1 1   24   29   37 o   4.4039   0.4744   0.2073   0.0405   0.2397   0.0581   0.1767   0.0565   4.7871   0.6067   4.0207   0.7296 0.7664185 0.9488953 
1 1 1   24   29   38 o   2.8186   0.5771   0.0812   0.0397   0.1476   0.0564   0.0159   0.0559   3.6389   0.7964   1.9982   0.8356 1.640697 1.154279 
1 1 1   24   30    0 o   2.2770   1.0303   0.0416   0.1439   0.0416   0.1439   0.0416   0.1439   2.2770   1.4571   2.2770   1.4571 0.000000 0.000000 
1 1 1   24   30    1 o   3.4853   0.9633   0.1036   0.1024   0.0187   0.1460   0.1858   0.1436   2.9737   1.2989   3.9969   1.4228 -1.023171 1.926541 
1 1 1   24   30    2 o   6.9873   0.7150   0.5372   0.0999   0.5269   0.1426   0.5471   0.1399   6.9085   1.0319   7.0661   0.9900 -0.1576238 1.430015 
1 1 1   24   30    3 o   5.1666   0.9520   0.3258   0.0995   0.3148   0.1419   0.3365   0.1395   5.0652   1.3681   5.2681   1.3242 -0.2028804 1.904023 
1 1 1   24   30    4 o   4.3650   1.0240   0.2351   0.1046   0.2171   0.1538   0.2507   0.1427   4.2276   1.4754   4.5024   1.4204 -0.2748609 2.048013 
1 1 1   24   30    5 o   3.3992   0.9568   0.0978   0.0998   0.0402   0.1391   0.1589   0.1433   3.0173   1.2921   3.7810   1.4115 -0.7637105 1.913544 
1 1 1   24   30    6 o   3.5724   0.9729   0.1296   0.0996   0.1692   0.1398   0.0887   0.1419   3.8400   1.4002   3.3048   1.3512 0.5352106 1.945805 
1 1 1   24   30    7 o   7.4763   0.6972   0.6106   0.1036   0.5601   0.1376   0.6769   0.1576   7.1382   0.9635   7.8144   1.0081 -0.6762738 1.394500 
1 1 1   24   30    8 o   5.9939   0.8712   0.4288   0.1009   0.4746   0.1440   0.3846   0.1416   6.3598   1.1762   5.6280   1.2854 0.7318025 1.742356 
1 1 1   24   30    9 o   6.9011   0.7529   0.5457   0.0993   0.4353   0.1403   0.6567   0.1406   6.0532   1.2017   7.7489   0.9074 -1.695677 1.505799 
1 1 1   24   30   10 o   5.3709   0.9307   0.3581   0.0994   0.3895   0.1416   0.3277   0.1396   5.6354   1.2845   5.1064   1.3471 0.5289669 1.861335 
1 1 1   24   30   11 o   3.7023   1.0006   0.1578   0.1033   0.1500   0.1500   0.1648   0.1425   3.6595   1.4243   3.7450   1.4057 -0.8554363E-01 2.001162 
1 1 1   24   30   12 o   3.3153   0.9455   0.0960   0.0994   0.0314   0.1406   0.1606   0.1406   2.9259   1.2764   3.7048   1.3952 -0.7788949 1.890983 
1 1 1   24   30   13 o   2.7246   0.8592  -0.0083   0.0963   0.0422   0.1375  -0.0571   0.1350   2.9582   1.2760   2.4910   1.1511 0.4672279 1.718469 
1 1 1   24   30   14 o   4.7999   1.0003   0.2939   0.1021   0.2502   0.1353   0.3519   0.1558   4.4170   1.3808   5.1828   1.4477 -0.7657704 2.000598 
1 1 1   24   30   15 o   3.1094   0.8938   0.0734   0.0906   0.0061   0.1299   0.1371   0.1263   2.7192   1.2040   3.4996   1.3213 -0.7803833 1.787561 
1 1 1   24   30   16 o   4.8506   0.8568   0.2903   0.0836   0.3316   0.1151   0.2442   0.1217   5.2857   1.1224   4.4155   1.2949 0.8701887 1.713621 
1 1 1   24   30   17 o   10.730   0.3897   1.1800   0.0831   1.0599   0.1102   1.3384   0.1265   10.110   0.5448   11.351   0.5574 -1.241200 0.7794225 
1 1 1   24   30   18 o   2.3931   0.7673  -0.0392   0.0817   0.0158   0.1121  -0.1013   0.1192   2.6165   1.1407   2.1698   1.0267 0.4466839 1.534681 
1 1 1   24   30   19 f   4.5349   0.8482   0.2504   0.0780   0.2371   0.1070   0.2655   0.1141   4.4134   1.1862   4.6565   1.2129 -0.2431288 1.696463 
1 1 1   24   30   20 o   2.8892   0.8355   0.0468   0.0802  -0.0221   0.1099   0.1252   0.1172   2.3972   1.0817   3.3813   1.2737 -0.9841909 1.671034 
1 1 1   24   30   21 o   3.2313   0.8770   0.0966   0.0824   0.0372   0.1119   0.1668   0.1216   2.7385   1.1652   3.7240   1.3110 -0.9854617 1.754003 
1 1 1   24   30   22 o   3.0149   0.8298   0.0470   0.0843   0.1765   0.1167  -0.0943   0.1219   3.8073   1.2877   2.2225   1.0469 1.584843 1.659549 
1 1 1   24   30   23 o   7.8285   0.5884   0.6856   0.0880   0.5740   0.1387   0.7608   0.1138   7.1696   0.9670   8.4874   0.6707 -1.317793 1.176822 
1 1 1   24   30   24 o   5.0505   0.9150   0.2985   0.0960   0.4782   0.1526   0.1810   0.1234   6.2563   1.2636   3.8448   1.3238 2.411440 1.830074 
1 1 1   24   30   25 o   2.5159   0.7818  -0.0145   0.0777  -0.0759   0.1041   0.0630   0.1169   2.0937   0.9817   2.9382   1.2171 -0.8444786 1.563699 
1 1 1   24   30   26 o   3.1275   0.7783   0.0818   0.0711  -0.0338   0.1013   0.1942   0.0999   2.2489   1.0234   4.0062   1.1729 -1.757263 1.556592 
1 1 1   24   30   27 o   2.5696   0.7646   0.0285   0.0689   0.0687   0.0923  -0.0220   0.1035   2.8088   1.1110   2.3304   1.0507 0.4783745 1.529128 
1 1 1   24   30   28 o   3.0003   0.7586   0.0932   0.0594   0.1315   0.0837   0.0543   0.0844   3.3677   1.0902   2.6329   1.0552 0.7347221 1.517249 
1 1 1   24   30   29 o   3.4119   0.7584   0.1353   0.0579   0.1501   0.0820   0.1205   0.0818   3.5759   1.0665   3.2480   1.0784 0.3278947 1.516707 
1 1 1   24   30   30 o   1.9850   0.6440  -0.0481   0.0582  -0.0055   0.0868  -0.0830   0.0785   2.2358   0.9878   1.7342   0.8265 0.5015973 1.288000 
1 1 1   24   30   31 o   2.7367   0.7058   0.0743   0.0508   0.0529   0.0716   0.0961   0.0722   2.5125   0.9829   2.9609   1.0130 -0.4483585 1.411517 
1 1 1   24   30   32 o   3.3904   0.6683   0.1312   0.0479   0.0990   0.0669   0.1651   0.0687   2.9794   0.9753   3.8015   0.9139 -0.8221297 1.336521 
1 1 1   24   30   33 o   3.4785   0.6530   0.1420   0.0473   0.1713   0.0628   0.1037   0.0718   3.9124   0.8279   3.0446   1.0101 0.8678236 1.306059 
1 1 1   24   30   34 o   4.3013   0.5043   0.2028   0.0412   0.2570   0.0581   0.1483   0.0583   4.9640   0.5855   3.6385   0.8212 1.325562 1.008520 
1 1 1   24   30   35 o   1.8990   0.5883  -0.0039   0.0426  -0.0033   0.0601  -0.0045   0.0604   1.9010   0.8318   1.8969   0.8321 0.4009128E-02 1.176531 
1 1 1   24   31    0 o   10.101   0.4273   1.0542   0.1212   1.0542   0.1212   1.0542   0.1212   10.101   0.6044   10.101   0.6044 0.000000 0.000000 
1 1 1   24   31    1 o   4.0784   0.9262   0.2066   0.0868   0.2448   0.1231   0.1688   0.1224   4.4162   1.3043   3.7406   1.3153 0.6755877 1.852345 
1 1 1   24   31    2 o   4.9212   0.8775   0.2984   0.0864   0.2893   0.1229   0.3073   0.1216   4.8321   1.2593   5.0103   1.2224 -0.1782169 1.755019 
1 1 1   24   31    3 o   4.5454   0.9038   0.2579   0.0856   0.2515   0.1223   0.2642   0.1199   4.4797   1.2928   4.6111   1.2634 -0.1314564 1.807616 
1 1 1   24   31    4 o   5.4650   0.8092   0.3559   0.0856   0.3443   0.1221   0.3672   0.1201   5.3515   1.1726   5.5785   1.1155 -0.2269845 1.618498 
1 1 1   24   31    5 f   2.9860   0.8775   0.0545   0.0886   0.1167   0.1283  -0.0021   0.1224   3.3577   1.3153   2.6143   1.1619 0.7433424 1.754996 
1 1 1   24   31    6 o   6.5219   0.6360   0.4689   0.0827   0.5038   0.1168   0.4337   0.1172   6.7917   0.8601   6.2522   0.9370 0.5395598 1.271927 
1 1 1   24   31    7 o   3.0598   0.8725   0.0747   0.0847   0.1278   0.1186   0.0194   0.1210   3.4063   1.2818   2.7133   1.1839 0.6929557 1.744906 
1 1 1   24   31    8 o   6.2047   0.7315   0.4436   0.0873   0.4702   0.1171   0.4104   0.1310   6.5372   0.8960   5.8722   1.1565 0.6649690 1.462989 
1 1 1   24   31    9 o   5.8209   0.7197   0.3864   0.0820   0.3947   0.1149   0.3778   0.1170   5.9457   0.9663   5.6960   1.0669 0.2496638 1.439471 
1 1 1   24   31   10 o   2.8966   0.8521   0.0578   0.0818   0.0692   0.1145   0.0459   0.1169   2.9620   1.2127   2.8311   1.1973 0.1309590 1.704140 
1 1 1   24   31   11 o   2.2188   0.7366  -0.0843   0.0836  -0.0891   0.1214  -0.0800   0.1152   2.2348   1.0503   2.2029   1.0329 0.3187633E-01 1.473128 
1 1 1   24   31   12 o   2.4065   0.7740  -0.0360   0.0824  -0.0036   0.1151  -0.0700   0.1181   2.5400   1.1279   2.2729   1.0603 0.2670784 1.548042 
1 1 1   24   31   13 o   6.6304   0.6090   0.4854   0.0789   0.5934   0.1115   0.3769   0.1117   7.4470   0.7487   5.8138   0.9608 1.633183 1.218046 
1 1 1   24   31   14 o   3.8181   0.8995   0.1776   0.0804   0.1795   0.1103   0.1754   0.1174   3.8387   1.2524   3.7975   1.2916 0.4113960E-01 1.799061 
1 1 1   24   31   15 o   2.7030   0.8146   0.0343   0.0776   0.0452   0.1056   0.0215   0.1143   2.7381   1.1468   2.6679   1.1573 0.7023859E-01 1.629260 
1 1 1   24   31   16 o   2.5860   0.7951   0.0130   0.0775   0.0427   0.1086  -0.0179   0.1107   2.7466   1.1574   2.4255   1.0905 0.3210912 1.590210 
1 1 1   24   31   17 f   2.9656   0.8563   0.0606   0.0828   0.0058   0.1151   0.1193   0.1191   2.5903   1.1420   3.3408   1.2764 -0.7505641 1.712697 
1 1 1   24   31   18 o   5.0778   0.8105   0.3106   0.0808   0.3602   0.1132   0.2592   0.1153   5.5676   1.0550   4.5881   1.2307 0.9794974 1.620994 
1 1 1   24   31   19 o   3.1955   0.8697   0.1010   0.0791   0.1363   0.1154   0.0697   0.1088   3.4647   1.2710   2.9263   1.1875 0.5383410 1.739403 
1 1 1   24   31   20 o   2.8698   0.7845   0.0374   0.0743  -0.0800   0.1038   0.1607   0.1064   2.0744   0.9741   3.6652   1.2300 -1.590725 1.568963 
1 1 1   24   31   21 o   4.8402   0.7443   0.2741   0.0700   0.2720   0.0979   0.2764   0.1002   4.8253   1.0443   4.8552   1.0610 -0.2987766E-01 1.488663 
1 1 1   24   31   22 o   4.2162   0.7736   0.2110   0.0669   0.1628   0.0931   0.2623   0.0961   3.6936   1.1440   4.7387   1.0418 -1.045068 1.547273 
1 1 1   24   31   23 o   2.6639   0.7723   0.0482   0.0664   0.0217   0.0988   0.0700   0.0896   2.5276   1.0857   2.8001   1.0986 -0.2724495 1.544543 
1 1 1   24   31   24 o   3.0191   0.7742   0.0966   0.0604   0.0871   0.0843   0.1066   0.0867   2.9211   1.0841   3.1171   1.1057 -0.1960323 1.548491 
1 1 1   24   31   25 o   2.4328   0.7071   0.0262   0.0575  -0.0180   0.0798   0.0740   0.0830   2.0742   0.9293   2.7915   1.0659 -0.7173448 1.414145 
1 1 1   24   31   26 o   2.3536   0.7145   0.0155   0.0604   0.0296   0.0794  -0.0038   0.0930   2.3910   0.9975   2.3163   1.0231 0.7466793E-01 1.428933 
1 1 1   24   31   27 o   2.3017   0.6948   0.0166   0.0565   0.0138   0.0777   0.0196   0.0823   2.2555   0.9657   2.3479   0.9993 -0.9237623E-01 1.389637 
1 1 1   24   31   28 f   4.0927   0.6458   0.1920   0.0517   0.2168   0.0719   0.1655   0.0743   4.4061   0.8461   3.7794   0.9759 0.6266298 1.291652 
1 1 1   24   31   29 o   2.7379   0.7134   0.0735   0.0522   0.0516   0.0739   0.0951   0.0737   2.5214   0.9953   2.9543   1.0223 -0.4328570 1.426769 
1 1 1   24   31   30 o   4.0047   0.5896   0.1799   0.0455   0.1839   0.0610   0.1748   0.0682   4.0837   0.7749   3.9257   0.8888 0.1579759 1.179146 
1 1 1   24   31   31 o   2.0871   0.6288   0.0098   0.0461  -0.0036   0.0626   0.0258   0.0682   1.9358   0.8482   2.2384   0.9284 -0.3025877 1.257507 
1 1 1   24   31   32 o   1.8620   0.5898  -0.0194   0.0457  -0.0357   0.0649  -0.0033   0.0645   1.7599   0.8070   1.9640   0.8604 -0.2041726 1.179641 
1 1 1   24   32    0 o   2.6286   1.0049   0.1154   0.1029   0.1154   0.1029   0.1154   0.1029   2.6286   1.4211   2.6286   1.4211 0.000000 0.000000 
1 1 1   24   32    1 o   2.9228   0.8264   0.0645   0.0756   0.1205   0.1083   0.0113   0.1055   3.3151   1.2294   2.5305   1.1048 0.7845662 1.652858 
1 1 1   24   32    2 o   5.1730   0.7526   0.3128   0.0753   0.3272   0.1075   0.2989   0.1055   5.3036   1.0509   5.0424   1.0774 0.2611814 1.505104 
1 1 1   24   32    3 o   3.6586   0.8677   0.1596   0.0755   0.1342   0.1076   0.1842   0.1060   3.4286   1.2306   3.8886   1.2237 -0.4600196 1.735421 
1 1 1   24   32    4 o   2.4946   0.7676  -0.0097   0.0756  -0.0839   0.1060   0.0673   0.1079   2.0848   0.9804   2.9043   1.1814 -0.8195837 1.535171 
1 1 1   24   32    5 o   2.9233   0.8323   0.0695   0.0753   0.0437   0.1050   0.0969   0.1082   2.7233   1.1421   3.1234   1.2110 -0.4001195 1.664648 
1 1 1   24   32    6 o   3.7893   0.8798   0.1744   0.0772   0.1625   0.1131   0.1849   0.1056   3.6830   1.2672   3.8955   1.2208 -0.2125063 1.759635 
1 1 1   24   32    7 o   2.6735   0.7891   0.0248   0.0744  -0.0451   0.1042   0.0975   0.1063   2.2289   1.0225   3.1181   1.2022 -0.8892319 1.578164 
1 1 1   24   32    8 o   2.1637   0.7101  -0.0665   0.0740  -0.1073   0.1020  -0.0213   0.1074   1.9528   0.9334   2.3746   1.0705 -0.4218744 1.420265 
1 1 1   24   32    9 o   3.0320   0.8361   0.0831   0.0744   0.0453   0.1030   0.1245   0.1077   2.7182   1.1352   3.3457   1.2279 -0.6274879 1.672215 
1 1 1   24   32   10 o   4.9197   0.7070   0.2864   0.0686   0.4058   0.0965   0.1640   0.0976   6.1387   0.7856   3.7007   1.1757 2.438037 1.413994 
1 1 1   24   32   11 o   2.9582   0.8228   0.0783   0.0724   0.0474   0.1045   0.1069   0.1004   2.7449   1.1446   3.1714   1.1822 -0.4265103 1.645514 
1 1 1   24   32   12 o   4.3174   0.8279   0.2246   0.0741   0.2717   0.1077   0.1823   0.1020   4.7577   1.1443   3.8771   1.1968 0.8806293 1.655815 
1 1 1   24   32   13 o   2.3702   0.7535  -0.0196   0.0750  -0.0086   0.1032  -0.0319   0.1092   2.3970   1.0659   2.3434   1.0653 0.5360222E-01 1.506980 
1 1 1   24   32   14 o   2.7772   0.7965   0.0412   0.0756   0.1173   0.1013  -0.0546   0.1137   3.2649   1.1917   2.2895   1.0573 0.9753933 1.593088 
1 1 1   24   32   15 o   4.5595   0.8450   0.2532   0.0781   0.2383   0.1089   0.2689   0.1119   4.4160   1.2014   4.7031   1.1886 -0.2871156 1.689996 
1 1 1   24   32   16 o   2.5507   0.7653   0.0126   0.0716   0.0800   0.1004  -0.0573   0.1022   2.9501   1.1613   2.1513   0.9969 0.7987843 1.530513 
1 1 1   24   32   17 o   3.4038   0.8473   0.1327   0.0718   0.1240   0.1012   0.1416   0.1020   3.3233   1.1935   3.4844   1.2029 -0.1610239 1.694505 
1 1 1   24   32   18 o   2.6090   0.7664   0.0411   0.0660   0.0503   0.0929   0.0317   0.0938   2.6715   1.0931   2.5466   1.0744 0.1249161 1.532707 
1 1 1   24   32   19 o   5.1229   0.6145   0.2915   0.0612   0.3178   0.0853   0.2638   0.0877   5.4321   0.7855   4.8138   0.9451 0.6182756 1.228910 
1 1 1   24   32   20 o   2.7242   0.7434   0.0589   0.0609   0.1103   0.0844   0.0029   0.0881   3.1466   1.0936   2.3019   1.0072 0.8447080 1.486713 
1 1 1   24   32   21 o   3.3154   0.7482   0.1267   0.0563   0.1414   0.0789   0.1115   0.0803   3.4809   1.0477   3.1499   1.0683 0.3310556 1.496305 
1 1 1   24   32   22 o   2.5944   0.7215   0.0497   0.0566   0.0897   0.0814   0.0123   0.0788   2.9316   1.0686   2.2573   0.9697 0.6742263 1.443039 
1 1 1   24   32   23 o   3.4845   0.6915   0.1401   0.0523   0.1879   0.0736   0.0913   0.0744   4.0543   0.9276   2.9147   1.0257 1.139647 1.382934 
1 1 1   24   32   24 f   2.8041   0.6919   0.0801   0.0493   0.1158   0.0705   0.0459   0.0690   3.1842   0.9968   2.4239   0.9598 0.7602260 1.383792 
1 1 1   24   32   25 o   2.2174   0.6552   0.0214   0.0490   0.0377   0.0667   0.0024   0.0723   2.3256   0.9354   2.1091   0.9177 0.2165663 1.310424 
1 1 1   24   32   26 o   2.0997   0.6201   0.0108   0.0454   0.0477   0.0638  -0.0271   0.0646   2.3926   0.9296   1.8068   0.8208 0.5858253 1.240112 
1 1 1   24   32   27 o   3.9292   0.5581   0.1714   0.0423   0.1771   0.0588   0.1653   0.0609   4.0116   0.7610   3.8469   0.8167 0.1646872 1.116296 
1 1 1   24   32   28 o   4.5131   0.4684   0.2127   0.0420   0.2324   0.0643   0.1980   0.0554   4.6850   0.6861   4.3412   0.6379 0.3437991 0.9368535 
1 1 1   24   33    0 o   2.7350   0.9951   0.1248   0.0972   0.1248   0.0972   0.1248   0.0972   2.7350   1.4072   2.7350   1.4072 0.000000 0.000000 
1 1 1   24   33    1 o   3.5091   0.8372   0.1445   0.0697   0.1416   0.0985   0.1475   0.0988   3.4808   1.1830   3.5375   1.1848 -0.5661035E-01 1.674338 
1 1 1   24   33    2 o   2.7987   0.8040   0.0600   0.0706   0.0740   0.0994   0.0457   0.1002   2.8982   1.1509   2.6992   1.1230 0.1990819 1.607998 
1 1 1   24   33    3 o   2.9000   0.7910   0.0682   0.0688   0.0063   0.0967   0.1317   0.0980   2.4148   1.0559   3.3852   1.1781 -0.9703829 1.582057 
1 1 1   24   33    4 o   2.7026   0.7840   0.0469   0.0695   0.0829   0.0954   0.0063   0.1014   2.9430   1.1378   2.4622   1.0790 0.4808002 1.568031 
1 1 1   24   33    5 o   4.0036   0.7970   0.1931   0.0686   0.2440   0.0956   0.1389   0.0986   4.5515   1.0675   3.4557   1.1838 1.095818 1.594008 
1 1 1   24   33    6 o   2.3635   0.7425  -0.0080   0.0704  -0.0144   0.0984  -0.0013   0.1006   2.3155   1.0350   2.4116   1.0648 -0.9606409E-01 1.484944 
1 1 1   24   33    7 o   5.3295   0.6879   0.3204   0.0713   0.2682   0.0983   0.3787   0.1037   4.7843   1.0552   5.8746   0.8827 -1.090279 1.375754 
1 1 1   24   33    8 o   2.6694   0.7651   0.0321   0.0681  -0.0377   0.0935   0.1106   0.0992   2.1398   0.9763   3.1989   1.1783 -1.059077 1.530197 
1 1 1   24   33    9 o   6.1007   0.5660   0.4056   0.0682   0.4548   0.0943   0.3516   0.0989   6.5351   0.7214   5.6663   0.8723 0.8688130 1.131989 
1 1 1   24   33   10 o   4.3306   0.8102   0.2256   0.0712   0.2178   0.0978   0.2343   0.1038   4.2598   1.1298   4.4015   1.1616 -0.1417489 1.620360 
1 1 1   24   33   11 o   2.0685   0.6793  -0.0720   0.0694  -0.0145   0.0977  -0.1305   0.0986   2.3063   1.0309   1.8307   0.8849 0.4755466 1.358651 
1 1 1   24   33   12 o   4.0842   0.7316   0.1972   0.0637   0.2846   0.0900   0.1095   0.0902   5.0117   0.9330   3.1566   1.1272 1.855032 1.463255 
1 1 1   24   33   13 o   3.1868   0.8044   0.1121   0.0650   0.1235   0.0903   0.0998   0.0936   3.2927   1.1324   3.0809   1.1427 0.2117691 1.608747 
1 1 1   24   33   14 o   2.7156   0.7511   0.0626   0.0605   0.0895   0.0819   0.0301   0.0899   2.9323   1.0714   2.4989   1.0529 0.4333725 1.502208 
1 1 1   24   33   15 o   2.8418   0.7496   0.0761   0.0583   0.0441   0.0797   0.1129   0.0856   2.5075   1.0168   3.1760   1.1016 -0.6685092 1.499139 
1 1 1   24   33   16 o   2.6181   0.7342   0.0557   0.0575   0.0656   0.0782   0.0441   0.0849   2.6804   1.0313   2.5558   1.0452 0.1245754 1.468364 
1 1 1   24   33   17 o   2.6151   0.7161   0.0595   0.0538   0.0749   0.0756   0.0438   0.0765   2.7541   1.0256   2.4761   0.9996 0.2780547 1.432202 
1 1 1   24   33   18 o   3.2591   0.6874   0.1202   0.0516   0.1729   0.0718   0.0637   0.0744   3.8822   0.9346   2.6361   1.0082 1.246160 1.374751 
1 1 1   24   33   19 o   2.2134   0.6545   0.0081   0.0513  -0.0397   0.0712   0.0596   0.0739   1.8336   0.8428   2.5932   1.0016 -0.7596543 1.309028 
1 1 1   24   33   20 o   2.9707   0.6961   0.0973   0.0489   0.1180   0.0687   0.0760   0.0697   3.2107   0.9797   2.7306   0.9892 0.4801805 1.392281 
1 1 1   24   33   21 o   2.1306   0.6420  -0.0004   0.0507   0.0483   0.0716  -0.0496   0.0719   2.4703   0.9778   1.7909   0.8323 0.6794071 1.284082 
1 1 1   24   33   22 o   2.2926   0.6672   0.0300   0.0494   0.0346   0.0703   0.0255   0.0693   2.3358   0.9523   2.2493   0.9348 0.8652210E-01 1.334431 
1 1 1   24   33   23 o   2.7933   0.6910   0.0807   0.0482   0.1058   0.0699   0.0579   0.0666   3.0664   0.9970   2.5203   0.9571 0.5461774 1.382079 
1 1 1   24   33   24 o   2.2486   0.6931  -0.0040   0.0612  -0.0707   0.0974   0.0396   0.0787   2.0352   0.9534   2.4620   1.0063 -0.4268558 1.386285 
1 1 1   24   34    0 o   1.6551   0.7472   0.0185   0.0753   0.0185   0.0753   0.0185   0.0753   1.6551   1.0567   1.6551   1.0567 0.000000 0.000000 
1 1 1   24   34    1 o   4.3904   0.6262   0.2166   0.0531   0.1985   0.0729   0.2371   0.0774   4.1832   0.8976   4.5977   0.8733 -0.4144959 1.252301 
1 1 1   24   34    2 o   2.8692   0.7304   0.0815   0.0553   0.1216   0.0796   0.0440   0.0768   3.2577   1.0634   2.4808   1.0015 0.7769234 1.460748 
1 1 1   24   34    3 o   2.6566   0.7186   0.0573   0.0557   0.1025   0.0797   0.0141   0.0780   3.0524   1.0628   2.2607   0.9676 0.7917099 1.437256 
1 1 1   24   34    4 f   3.3014   0.7360   0.1257   0.0543   0.1206   0.0767   0.1307   0.0768   3.2440   1.0432   3.3587   1.0386 -0.1147170 1.472094 
1 1 1   24   34    5 o   2.2703   0.6895   0.0034   0.0577   0.0459   0.0846  -0.0336   0.0789   2.5662   1.0451   1.9745   0.8997 0.5916247 1.378988 
1 1 1   24   34    6 o   4.0041   0.6932   0.1855   0.0552   0.2054   0.0790   0.1665   0.0772   4.2281   0.9562   3.7800   1.0039 0.4480414 1.386422 
1 1 1   24   34    7 o   2.1032   0.6565  -0.0135   0.0554   0.0218   0.0777  -0.0499   0.0791   2.3140   0.9773   1.8924   0.8769 0.4216021 1.313007 
1 1 1   24   34    8 o   2.6256   0.7197   0.0587   0.0549   0.0825   0.0767   0.0338   0.0785   2.8357   1.0365   2.4154   0.9989 0.4203269 1.439440 
1 1 1   24   34    9 o   2.3648   0.6871   0.0333   0.0523   0.0262   0.0739   0.0405   0.0740   2.3059   0.9622   2.4236   0.9810 -0.1176498 1.374139 
1 1 1   24   34   10 o   5.3131   0.4515   0.2972   0.0478   0.3039   0.0654   0.2894   0.0700   5.3907   0.6067   5.2355   0.6688 0.1552725 0.9029419 
1 1 1   24   34   11 o   2.1730   0.6601   0.0046   0.0526   0.0357   0.0755  -0.0247   0.0732   2.3990   0.9838   1.9470   0.8805 0.4520622 1.320268 
1 1 1   24   34   12 o   2.6948   0.6710   0.0685   0.0479   0.0230   0.0669   0.1162   0.0686   2.2005   0.9167   3.1890   0.9802 -0.9884994 1.342063 
1 1 1   24   34   13 o   2.5856   0.6762   0.0641   0.0468   0.0787   0.0660   0.0493   0.0663   2.7395   0.9656   2.4317   0.9470 0.3077900 1.352448 
1 1 1   24   34   14 o   4.0070   0.5833   0.1791   0.0451   0.1750   0.0625   0.1836   0.0652   3.9614   0.8171   4.0526   0.8327 -0.9121823E-01 1.166658 
1 1 1   24   34   15 o   2.0965   0.6174   0.0077   0.0458   0.0524   0.0641  -0.0389   0.0654   2.4425   0.9356   1.7505   0.8060 0.6920594 1.234881 
1 1 1   24   34   16 o   3.3985   0.6142   0.1317   0.0428   0.1654   0.0600   0.0969   0.0610   3.8543   0.8044   2.9426   0.9284 0.9117680 1.228391 
1 1 1   24   34   17 o   2.1373   0.6232   0.0227   0.0435   0.0383   0.0604   0.0059   0.0628   2.2665   0.8982   2.0082   0.8641 0.2583206 1.246334 
1 1 1   24   34   18 f   2.4543   0.6514   0.0526   0.0436   0.0760   0.0654   0.0339   0.0585   2.7066   0.9604   2.2021   0.8802 0.5044501 1.302795 
1 1 1   24   35    0 o   2.0454   0.8061   0.0649   0.0684   0.0649   0.0684   0.0649   0.0684   2.0454   1.1400   2.0454   1.1400 0.000000 0.000000 
1 1 1   24   35    1 o   2.0609   0.6470  -0.0152   0.0542   0.0120   0.0758  -0.0436   0.0774   2.2207   0.9525   1.9011   0.8758 0.3196096 1.293906 
1 1 1   24   35    2 o   3.1758   0.6943   0.1125   0.0506   0.0702   0.0711   0.1560   0.0721   2.6794   0.9957   3.6723   0.9680 -0.9929123 1.388661 
1 1 1   24   35    3 o   2.0055   0.6232  -0.0098   0.0493   0.0179   0.0687  -0.0392   0.0708   2.1798   0.9196   1.8311   0.8412 0.3487431 1.246343 
1 1 1   24   35    4 o   2.0290   0.6261  -0.0070   0.0492   0.0248   0.0690  -0.0401   0.0703   2.2401   0.9319   1.8180   0.8364 0.4221236 1.252202 
1 1 1   24   35    5 o   2.7503   0.6759   0.0803   0.0456   0.0768   0.0656   0.0835   0.0634   2.7168   0.9625   2.7838   0.9491 -0.6700444E-01 1.351711 
1 1 1   24   35    6 o   2.4525   0.6517   0.0553   0.0435   0.0627   0.0605   0.0473   0.0627   2.5266   0.9213   2.3783   0.9219 0.1483369 1.303353 
1 1 1   24   35    7 o   4.0454   0.5343   0.1797   0.0420   0.2036   0.0581   0.1537   0.0607   4.3935   0.6613   3.6973   0.8394 0.6961715 1.068601 
1 1 1   24   35    8 o   2.4757   0.6388   0.0559   0.0430   0.0221   0.0621   0.0872   0.0597   2.1341   0.8856   2.8174   0.9208 -0.6833949 1.277549 
1 1 1   24   35    9 o   1.5665   0.5277  -0.0757   0.0459  -0.1014   0.0648  -0.0500   0.0650   1.4508   0.7050   1.6821   0.7854 -0.2312770 1.055422 
1 1 1   24   35   10 o   2.7940   0.8347   0.0379   0.0820   0.0822   0.1145  -0.0087   0.1175   3.0511   1.2266   2.5369   1.1325 0.5142300 1.669425 
1 1 1   25    1    0 o  193.007   1.3755  372.706   7.5072  372.706   7.5072  372.706   7.5072  193.007   1.9452  193.007   1.9452 0.000000 0.000000 
1 1 1   25    1    1 o  164.771   1.3298  271.572   4.3815  278.304   6.2272  264.972   6.1659  166.794   1.8667  162.749   1.8943 4.044968 2.659528 
1 1 1   25    1    2 o  375.335   2.0301  1409.85   15.238  1400.48   21.369  1419.55   21.734  374.067   2.8563  376.602   2.8855 -2.534851 4.060182 
1 1 1   25    1    3 o  219.846   1.7787  483.456   7.7894  485.783   11.560  481.521   10.542  220.324   2.6234  219.368   2.4028 0.9556427 3.557476 
1 1 1   25    1    4 f  108.838   1.3639  118.550   2.9660  117.369   4.2778  119.644   4.1160  108.314   1.9747  109.361   1.8818 -1.046806 2.727785 
1 1 1   25    1    5 o  333.688   1.8429  1113.35   12.289  1091.71   16.981  1137.16   17.808  330.289   2.5707  337.088   2.6414 -6.798248 3.685802 
1 1 1   25    1    6 o  190.686   1.3049  363.630   4.9744  359.949   6.9167  367.573   7.1594  189.688   1.8232  191.684   1.8675 -1.996567 2.609886 
1 1 1   25    1    7 o  296.379   1.8100  878.362   10.695  870.262   14.529  887.944   15.801  294.897   2.4634  297.861   2.6525 -2.963928 3.619922 
1 1 1   25    1    8 o  200.761   1.4078  403.085   5.6451  406.312   8.2099  400.191   7.7747  201.521   2.0370  200.002   1.9437 1.519272 2.815506 
1 1 1   25    1    9 o  151.252   1.1793  228.771   3.5667  224.969   4.9819  232.770   5.1087  149.963   1.6610  152.541   1.6745 -2.577362 2.358620 
1 1 1   25    1   10 o  139.988   1.1539  196.019   3.2305  198.158   4.5947  193.928   4.5429  140.743   1.6323  139.233   1.6314 1.510345 2.307801 
1 1 1   25    1   11 o   39.515   2.2226   15.731   1.7434   13.644   2.4820   17.764   2.4494   36.908   3.3625   42.122   2.9075 -5.213894 4.445185 
1 1 1   25    1   12 o  144.374   1.1619  208.590   3.3507  209.936   4.6316  207.111   4.8535  144.864   1.5986  143.883   1.6866 0.9811096 2.323834 
1 1 1   25    1   13 o   63.373   1.4426   40.117   1.8262   41.600   2.6627   38.799   2.5094   64.477   2.0649   62.269   2.0150 2.207520 2.885111 
1 1 1   25    1   14 f   77.834   1.2918   60.663   2.0091   62.181   2.8062   59.068   2.8778   78.834   1.7798   76.833   1.8727 2.001038 2.583566 
1 1 1   25    1   15 o  260.878   1.4831  680.988   7.7375  689.086   11.028  673.137   10.859  262.405   2.1013  259.351   2.0935 3.053772 2.966173 
1 1 1   25    1   16 o  232.881   1.3825  542.790   6.4337  544.554   8.9246  540.882   9.2832  233.279   1.9129  232.484   1.9965 0.7947693 2.764982 
1 1 1   25    1   17 o   56.730   1.6231   32.134   1.8390   30.634   2.5215   33.839   2.6880   55.319   2.2791   58.140   2.3116 -2.820881 3.246200 
1 1 1   25    1   18 o  137.510   1.0404  189.143   2.8609  192.946   4.0751  185.448   4.0174  138.872   1.4672  136.147   1.4754 2.725372 2.080737 
1 1 1   25    1   19 o   89.456   1.1054   80.026   1.9771   82.543   2.8323   77.635   2.7612   90.827   1.5592   88.085   1.5674 2.741821 2.210787 
1 1 1   25    1   20 o  153.583   1.0466  236.017   3.2146  237.537   4.5393  234.488   4.5529  154.079   1.4731  153.086   1.4870 0.9929962 2.093118 
1 1 1   25    1   21 o  100.966   0.9369  102.041   1.8909  100.113   2.7033  103.887   2.6459  100.031   1.3512  101.901   1.2982 -1.869827 1.873834 
1 1 1   25    1   22 o  171.110   1.0375  292.668   3.5478  300.270   5.1422  285.763   4.9011  173.227   1.4842  168.993   1.4501 4.233734 2.075035 
1 1 1   25    1   23 o   65.827   1.0084   43.352   1.3274   43.766   1.8959   42.953   1.8590   66.135   1.4333   65.518   1.4187 0.6168823 2.016742 
1 1 1   25    1   24 o  112.142   0.8747  125.743   1.9610  128.630   2.8215  123.045   2.7273  113.386   1.2442  110.898   1.2297 2.488213 1.749324 
1 1 1   25    1   25 o  113.134   0.8612  128.052   1.9484  128.739   2.7748  127.384   2.7366  113.433   1.2231  112.835   1.2127 0.5982666 1.722340 
1 1 1   25    1   26 o   44.961   1.1786   20.250   1.0547   20.104   1.5678   20.372   1.4255   44.810   1.7494   45.113   1.5800 -0.3023758 2.357256 
1 1 1   25    1   27 o   86.489   0.8274   74.819   1.4304   75.670   2.0622   74.029   1.9858   86.963   1.1857   86.016   1.1543 0.9468765 1.654784 
1 1 1   25    1   28 o  108.733   0.8162  118.238   1.7744  115.725   2.4741  120.901   2.5463  107.544   1.1503  109.922   1.1582 -2.378487 1.632363 
1 1 1   25    1   29 o  117.673   0.8513  138.211   1.9924  135.345   2.6679  141.824   2.9958  116.301   1.1470  119.045   1.2583 -2.743179 1.702585 
1 1 1   25    1   30 o   98.762   0.7716   97.601   1.5241   97.700   2.1578   97.503   2.1530   98.812   1.0919   98.713   1.0906 0.9939575E-01 1.543210 
1 1 1   25    1   31 o   26.104   1.5307   6.8625   0.7954   6.4287   1.1585   7.2494   1.0940   25.316   2.2880   26.892   2.0341 -1.576038 3.061465 
1 1 1   25    1   32 o   12.709   2.6878   1.6509   0.7402   1.4045   1.0802   1.8690   1.0162   12.013   3.9183   13.404   3.6802 -1.391582 5.375577 
1 1 1   25    1   33 o  118.726   0.8366  140.838   1.9825  144.902   2.9137  137.335   2.7053  120.315   1.2109  117.137   1.1548 3.178535 1.673219 
1 1 1   25    1   34 o   63.690   0.7801   40.531   0.9922   41.826   1.4514   39.395   1.3594   64.642   1.1226   62.737   1.0834 1.904793 1.560145 
1 1 1   25    1   35 o   16.583   2.2012   2.7629   0.7075   3.7578   1.0787   2.0118   0.9373   19.322   2.7914   13.843   3.4044 5.479218 4.402489 
1 1 1   25    1   36 o   27.064   1.3275   7.3351   0.7177   7.6221   1.0462   7.0800   0.9864   27.562   1.8979   26.566   1.8566 0.9962025 2.654999 
1 1 1   25    1   37 o  127.807   0.8088  163.559   2.0668  163.096   2.8899  164.042   2.9571  127.624   1.1322  127.990   1.1552 -0.3659897 1.617517 
1 1 1   25    1   38 o  101.709   0.7665  103.538   1.5554  104.290   2.2834  102.886   2.1246  102.050   1.1188  101.369   1.0480 0.6807175 1.532907 
1 1 1   25    1   39 o   79.601   0.7054   63.442   1.1230   63.344   1.5853   63.541   1.5910   79.539   0.9966   79.663   0.9986 -0.1232529 1.410807 
1 1 1   25    1   40 o   30.948   1.1350   9.6074   0.7020   9.7712   1.0165   9.4581   0.9705   31.198   1.6291   30.698   1.5807 0.5003338 2.269972 
1 1 1   25    1   41 o   27.221   1.2533   7.4647   0.6808   7.7868   0.9457   7.1182   0.9808   27.838   1.6986   26.605   1.8433 1.233255 2.506636 
1 1 1   25    1   42 o   42.823   0.8423   18.374   0.7202   18.177   0.9888   18.597   1.0512   42.582   1.1610   43.065   1.2205 -0.4833031 1.684506 
1 1 1   25    1   43 o   9.2025   2.2688   0.7392   0.5158   0.5041   0.6881   1.0406   0.7793   8.1761   3.0846   10.229   3.3280 -2.052685 4.537660 
1 1 1   25    1   44 o   40.358   0.7249   16.444   0.5810   14.911   0.8451   17.818   0.8002   38.554   1.0960   42.162   0.9489 -3.608185 1.449724 
1 1 1   25    1   45 o   21.076   1.0374   4.4656   0.4364   4.3971   0.5968   4.5443   0.6399   20.906   1.4272   21.246   1.5060 -0.3396931 2.074862 
1 1 1   25    1   46 f   52.723   0.5348   27.790   0.5628   28.757   0.8282   26.960   0.7671   53.572   0.7730   51.875   0.7393 1.696548 1.069634 
1 1 1   25    1   47 o   35.635   0.6230   12.840   0.4295   13.149   0.5462   12.338   0.6953   36.218   0.7540   35.052   0.9919 1.165897 1.245920 
1 1 1   25    1   48 o   30.159   0.5639   9.0771   0.3379   8.7301   0.4493   9.5289   0.5127   29.503   0.7615   30.815   0.8320 -1.311583 1.127831 
1 1 1   25    1   49 o   25.963   0.5599   6.7262   0.2883   6.4727   0.3808   7.0667   0.4414   25.399   0.7496   26.528   0.8319 -1.129543 1.119850 
1 1 1   25    1   50 o   24.972   0.5130   6.2158   0.2532   5.9879   0.3308   6.5382   0.3934   24.429   0.6770   25.514   0.7710 -1.085085 1.026080 
1 1 1   25    1   51 o   4.5831   1.3953  -0.0186   0.2249  -0.0613   0.2845   0.0526   0.3671   4.1031   1.8025   5.0631   2.1303 -0.9600544 2.790595 
1 1 1   25    1   52 o   22.570   0.3223   4.5082   0.1001   4.3074   0.1068   5.9709   0.2883   20.747   0.2573   24.392   0.5909 -3.644670 0.6445056 
1 1 1   25    1   53 o   17.857   0.8053   3.2334   0.2866   3.3339   0.4266   3.1507   0.3868   18.099   1.1786   17.616   1.0978 0.4839649 1.610679 
1 1 1   25    1   54 o   10.346   1.3020   1.1275   0.2627   1.2960   0.3936   0.9923   0.3526   11.131   1.7680   9.5605   1.9119 1.570672 2.604075 
1 1 1   25    1   55 o   4.1498   1.3168  -0.1635   0.2357  -0.3819   0.3398   0.0389   0.3272   3.6267   1.7243   4.6729   1.9906 -1.046233 2.633534 
1 1 1   25    1   56 o   7.1894   1.4860   0.5829   0.2277   0.5179   0.3428   0.6342   0.3045   6.8569   2.2054   7.5218   1.9923 -0.6648035 2.972020 
1 1 1   25    1   57 o   12.422   0.8753   1.6013   0.2170   1.7366   0.3170   1.4819   0.2978   12.919   1.2269   11.925   1.2486 0.9931908 1.750502 
1 1 1   25    1   58 o   8.6548   1.1331   0.8650   0.1855   0.5844   0.2765   1.0945   0.2501   7.0983   1.9068   10.211   1.2245 -3.113058 2.266117 
1 1 1   25    1   59 o   3.8339   1.1791   0.0080   0.1702  -0.0485   0.2485   0.0579   0.2337   3.6835   1.6455   3.9844   1.6891 -0.3009531 2.358136 
1 1 1   25    1   60 o   7.7461   0.9321   0.6664   0.1391   0.5619   0.2005   0.7634   0.1932   7.0229   1.4747   8.4694   1.1405 -1.446515 1.864240 
1 1 1   25    1   61 o   5.5460   1.0658   0.3616   0.1219   0.3210   0.1748   0.4001   0.1702   5.2279   1.5568   5.8641   1.4560 -0.6362801 2.131535 
1 1 1   25    1   62 o   4.3721   1.0415   0.2142   0.1105   0.1495   0.1575   0.2770   0.1552   3.8962   1.4740   4.8481   1.4717 -0.9518692 2.082973 
1 1 1   25    1   63 o   3.3546   0.9585   0.0875   0.1003   0.0564   0.1438   0.1169   0.1399   3.1816   1.3358   3.5277   1.3750 -0.3461390 1.917036 
1 1 1   25    1   64 f   5.4739   0.7811   0.3451   0.0840   0.4095   0.1212   0.2855   0.1166   6.0697   0.9985   4.8781   1.2014 1.191633 1.562153 
1 1 1   25    1   65 o   9.7976   0.4126   0.9861   0.0797   1.0859   0.1259   0.9194   0.1029   10.181   0.6183   9.4145   0.5466 0.7661304 0.8252720 
1 1 1   25    1   66 o   4.5092   0.8223   0.2523   0.0745   0.2106   0.1207   0.2779   0.0946   4.1072   1.3076   4.9111   0.9976 -0.8039351 1.644694 
1 1 1   25    1   67 o   3.6970   0.8360   0.1621   0.0688   0.1711   0.1099   0.1564   0.0882   3.7608   1.2499   3.6331   1.1106 0.1276486 1.672010 
1 1 1   25    1   68 o   7.1432   0.4790   0.5761   0.0624   0.4250   0.1032   0.6635   0.0784   6.2597   0.8239   8.0267   0.4886 -1.766997 0.9579132 
1 1 1   25    1   69 o   2.9832   0.7671   0.0901   0.0613   0.0491   0.0874   0.1298   0.0860   2.6156   1.0636   3.3508   1.1056 -0.7352145 1.534145 
1 1 1   25    1   70 o   3.8213   0.7168   0.1731   0.0570   0.2123   0.0780   0.1279   0.0837   4.3131   0.9306   3.3294   1.0905 0.9837112 1.433596 
1 1 1   25    1   71 o   4.0503   0.6878   0.1904   0.0557   0.2340   0.0789   0.1470   0.0787   4.5536   0.8982   3.5469   1.0420 1.006626 1.375686 
1 1 1   25    1   72 o   4.8098   0.4717   0.2422   0.0450   0.2903   0.0665   0.2018   0.0610   5.2585   0.6328   4.3610   0.6998 0.8975239 0.9434407 
1 1 1   25    2    0 f  180.167   1.1946  324.746   6.0862  324.746   6.0862  324.746   6.0862  180.167   1.6894  180.167   1.6894 0.000000 0.000000 
1 1 1   25    2    1 o  226.149   1.3253  511.618   5.9941  508.059   8.4209  515.274   8.5340  225.352   1.8684  226.946   1.8802 -1.593796 2.650654 
1 1 1   25    2    2 o  235.475   1.3621  554.677   6.4144  549.627   9.0004  559.889   9.1440  234.387   1.9200  236.564   1.9327 -2.177261 2.724248 
1 1 1   25    2    3 o  254.811   1.5021  649.649   7.6548  647.869   10.781  651.458   10.870  254.460   2.1185  255.163   2.1301 -0.7030640 3.004196 
1 1 1   25    2    4 o  263.571   1.6102  695.034   8.4859  689.496   11.852  700.860   12.155  262.495   2.2576  264.646   2.2965 -2.151154 3.220347 
1 1 1   25    2    5 o  229.216   1.6255  525.996   7.4485  514.879   10.616  536.776   10.454  226.826   2.3401  231.605   2.2568 -4.779099 3.251013 
1 1 1   25    2    6 o  166.176   1.2816  274.860   4.2032  267.922   5.4826  284.750   6.5461  163.652   1.6751  168.702   1.9402 -5.049866 2.563232 
1 1 1   25    2    7 o  207.113   1.3102  429.067   5.4255  425.344   7.5651  433.009   7.7853  206.189   1.8345  208.037   1.8711 -1.847549 2.620414 
1 1 1   25    2    8 f  160.970   1.2136  259.249   3.9037  258.658   5.6341  259.795   5.4138  160.792   1.7520  161.148   1.6798 -0.3559265 2.427140 
1 1 1   25    2    9 o   70.529   1.7473   49.460   2.4439   47.408   3.2245   52.229   3.7462   68.825   2.3426   72.232   2.5932 -3.407585 3.494584 
1 1 1   25    2   10 o  223.046   1.4080  497.732   6.2803  502.393   8.9653  493.240   8.8003  224.071   2.0006  222.021   1.9819 2.049255 2.816024 
1 1 1   25    2   11 o  111.720   1.0809  124.620   2.4104  128.494   3.5429  121.281   3.2890  113.333   1.5631  110.107   1.4935 3.225327 2.161896 
1 1 1   25    2   12 o  197.534   1.2721  390.102   5.0131  386.160   6.8375  394.684   7.3719  196.459   1.7402  198.609   1.8559 -2.149475 2.544115 
1 1 1   25    2   13 o   75.195   1.2222   56.573   1.8380   57.089   2.6030   56.059   2.5958   75.538   1.7230   74.853   1.7339 0.6847458 2.444424 
1 1 1   25    2   14 o  139.175   1.3221  193.963   3.6769  198.075   5.1297  189.618   5.2732  140.695   1.8230  137.654   1.9154 3.040863 2.644228 
1 1 1   25    2   15 o  219.682   1.3992  482.701   6.1329  486.985   9.0078  478.998   8.3735  220.584   2.0418  218.779   1.9137 1.805099 2.798424 
1 1 1   25    2   16 o  215.133   1.2779  463.158   5.4985  463.780   7.7768  462.537   7.7753  215.278   1.8062  214.989   1.8083 0.2889252 2.555853 
1 1 1   25    2   17 f   29.903   2.1949   8.9618   1.3058   10.222   1.8793   7.7851   1.8158   31.939   2.9420   27.866   3.2582 4.072727 4.389853 
1 1 1   25    2   18 o  187.385   1.1921  350.851   4.4521  345.181   6.0286  357.652   6.6029  185.727   1.6230  189.042   1.7464 -3.315201 2.384101 
1 1 1   25    2   19 o  106.264   0.9949  112.896   2.1111  111.504   2.8981  114.470   3.0815  105.568   1.3726  106.960   1.4405 -1.392029 1.989738 
1 1 1   25    2   20 o  103.705   1.0048  107.607   2.0838  107.441   2.9268  107.779   2.9676  103.624   1.4122  103.786   1.4297 -0.1617737 2.009553 
1 1 1   25    2   21 o  117.777   0.9468  138.671   2.2290  135.541   3.0875  142.079   3.2213  116.391   1.3263  119.164   1.3516 -2.773056 1.893698 
1 1 1   25    2   22 o  151.388   1.0017  229.335   3.0329  230.344   4.2834  228.320   4.2950  151.722   1.4116  151.054   1.4217 0.6687622 2.003455 
1 1 1   25    2   23 o  120.381   0.9230  145.012   2.2219  145.942   3.1258  144.062   3.1591  120.772   1.2941  119.990   1.3164 0.7818146 1.845962 
1 1 1   25    2   24 o   60.180   1.0162   36.240   1.2230   35.690   1.7201   36.802   1.7393   59.718   1.4402   60.641   1.4341 -0.9228745 2.032406 
1 1 1   25    2   25 o   73.212   0.9159   53.636   1.3411   53.437   1.8912   53.837   1.9021   73.075   1.2940   73.348   1.2966 -0.2728577 1.831838 
1 1 1   25    2   26 o   48.296   1.1184   23.367   1.0789   22.982   1.5574   23.722   1.4962   47.912   1.6253   48.681   1.5367 -0.7681961 2.236738 
1 1 1   25    2   27 o   83.376   0.8419   69.543   1.4036   71.196   2.0023   67.945   1.9681   84.351   1.1869   82.402   1.1942 1.948875 1.683710 
1 1 1   25    2   28 o   87.783   0.8098   77.090   1.4204   77.512   2.0577   76.706   1.9631   88.012   1.1690   87.555   1.1211 0.4568329 1.619659 
1 1 1   25    2   29 o   37.279   1.1504   13.859   0.8558   15.120   1.2555   12.764   1.1697   38.857   1.6155   35.701   1.6382 3.156147 2.300751 
1 1 1   25    2   30 o   89.439   0.7796   79.656   1.3879   76.293   1.8581   83.901   2.0874   87.317   1.0640   91.562   1.1399 -4.245659 1.559298 
1 1 1   25    2   31 o   57.530   0.8169   33.081   0.9392   34.252   1.3611   32.017   1.2976   58.500   1.1634   56.560   1.1471 1.939693 1.633772 
1 1 1   25    2   32 f   31.456   1.2528   9.8951   0.7864   10.213   1.1585   9.6235   1.0709   31.921   1.8146   30.990   1.7278 0.9314270 2.505626 
1 1 1   25    2   33 o  117.294   0.8527  137.773   1.9860  138.090   2.6567  137.371   2.9901  117.455   1.1309  117.133   1.2764 0.3219070 1.705315 
1 1 1   25    2   34 o   54.367   0.8813   29.612   0.9573   29.202   1.3792   29.993   1.3299   54.002   1.2769   54.732   1.2149 -0.7297020 1.762560 
1 1 1   25    2   35 o   10.101   2.6703   0.7605   0.7327   1.0079   1.0427   0.5193   1.0298   10.761   3.8336   9.4400   3.7182 1.321166 5.340565 
1 1 1   25    2   36 o   18.641   1.9971   3.5099   0.7426   3.2187   1.0505   3.8007   1.0498   17.860   2.9408   19.421   2.7028 -1.561268 3.994146 
1 1 1   25    2   37 o   37.120   1.0288   13.854   0.7602   12.296   1.0742   15.417   1.0760   35.018   1.5337   39.222   1.3717 -4.203449 2.057630 
1 1 1   25    2   38 o   17.826   1.9998   3.2066   0.6883   4.0213   1.0391   2.5697   0.9188   19.969   2.6018   15.683   3.0376 4.285959 3.999561 
1 1 1   25    2   39 o   43.005   0.8181   18.536   0.7035   18.885   0.9903   18.179   0.9995   43.416   1.1405   42.595   1.1732 0.8218040 1.636175 
1 1 1   25    2   40 o   42.878   0.7824   18.434   0.6689   18.577   0.9126   18.268   0.9831   43.061   1.0597   42.695   1.1514 0.3669128 1.564782 
1 1 1   25    2   41 o   48.045   0.7915   23.135   0.7587   23.120   1.0377   23.151   1.1122   48.033   1.0802   48.058   1.1572 -0.2467346E-01 1.582975 
1 1 1   25    2   42 o   32.817   0.9359   10.810   0.6142   10.801   0.8608   10.819   0.8765   32.805   1.3120   32.830   1.3349 -0.2435684E-01 1.871732 
1 1 1   25    2   43 o   36.743   0.7762   13.551   0.5672   13.632   0.7641   13.453   0.8466   36.871   1.0362   36.615   1.1560 0.2556534 1.552447 
1 1 1   25    2   44 o   14.544   1.6266   2.2140   0.4537   2.4815   0.6156   1.8961   0.6712   15.664   1.9650   13.424   2.5926 2.240705 3.253180 
1 1 1   25    2   45 o   28.327   0.7529   8.0337   0.4252   7.8155   0.5759   8.2952   0.6306   27.908   1.0318   28.745   1.0968 -0.8371582 1.505881 
1 1 1   25    2   46 o   36.211   0.6044   13.155   0.4374   13.259   0.6090   13.044   0.6286   36.361   0.8375   36.061   0.8716 0.3001060 1.208702 
1 1 1   25    2   47 o   13.399   1.3255   1.8337   0.3537   1.9520   0.4898   1.7048   0.5113   13.866   1.7664   12.933   1.9768 0.9321051 2.651010 
1 1 1   25    2   48 o   42.721   0.4736   18.298   0.4047   18.447   0.5724   18.149   0.5722   42.895   0.6672   42.547   0.6724 0.3481407 0.9472595 
1 1 1   25    2   49 o   27.669   0.5377   7.7047   0.2968   8.0530   0.4120   7.3287   0.4280   28.325   0.7273   27.012   0.7923 1.313118 1.075494 
1 1 1   25    2   50 f   5.8135   1.5301   0.2418   0.2452   0.0779   0.3323   0.4374   0.3631   4.9439   2.0503   6.6831   2.2717 -1.739155 3.060113 
1 1 1   25    2   51 o   9.6711   1.1307   0.9288   0.2096   0.7490   0.2662   1.2224   0.3402   8.4121   1.6407   10.930   1.5563 -2.518063 2.261444 
1 1 1   25    2   52 o   20.433   0.3742   4.1679   0.1349   4.1445   0.1571   4.2337   0.2632   20.340   0.3862   20.525   0.6410 -0.1855164 0.7483633 
1 1 1   25    2   53 o   13.209   1.2728   1.9604   0.3020   1.4393   0.4849   2.2906   0.3860   11.457   2.1945   14.960   1.2901 -3.503625 2.545600 
1 1 1   25    2   54 o   4.8859   1.5297  -0.0689   0.2847  -0.0314   0.4746  -0.0899   0.3559   5.3158   2.3318   4.4559   1.9805 0.8598890 3.059343 
1 1 1   25    2   55 o   20.031   0.6398   4.0954   0.2540   3.9241   0.3809   4.2326   0.3410   19.629   0.9702   20.434   0.8343 -0.8055801 1.279568 
1 1 1   25    2   56 o   4.0468   1.2629  -0.0435   0.2004  -0.0620   0.2871  -0.0260   0.2799   4.0117   1.7815   4.0820   1.7906 -0.7030487E-01 2.525850 
1 1 1   25    2   57 o   5.8167   1.3269   0.3712   0.1823   0.2368   0.2642   0.4934   0.2518   5.0600   1.9105   6.5734   1.8420 -1.513405 2.653838 
1 1 1   25    2   58 o   12.952   0.6422   1.7279   0.1662   1.7643   0.2409   1.6947   0.2297   13.077   0.9210   12.827   0.8954 0.2496824 1.284485 
1 1 1   25    2   59 o   8.9277   0.8416   0.8503   0.1498   0.8286   0.2183   0.8696   0.2060   8.7959   1.2412   9.0594   1.1371 -0.2634821 1.683292 
1 1 1   25    2   60 o   3.3528   1.0346  -0.0225   0.1350   0.0949   0.1956  -0.1293   0.1866   3.8412   1.5809   2.8644   1.3349 0.9767702 2.069131 
1 1 1   25    2   61 f   3.7763   1.0571   0.1179   0.1193   0.0864   0.1688   0.1494   0.1687   3.5917   1.4718   3.9610   1.5177 -0.3692214 2.114149 
1 1 1   25    2   62 o   5.6683   0.9299   0.3784   0.1044   0.4564   0.1472   0.2996   0.1480   6.3317   1.2060   5.0049   1.4157 1.326856 1.859752 
1 1 1   25    2   63 o   4.5918   0.9825   0.2576   0.0974   0.2864   0.1468   0.2348   0.1302   4.7941   1.4264   4.3894   1.3514 0.4046836 1.964923 
1 1 1   25    2   64 o   7.1739   0.6214   0.5653   0.0867   0.5580   0.1387   0.5699   0.1110   7.0574   0.9823   7.2904   0.7614 -0.2330260 1.242832 
1 1 1   25    2   65 o   9.8008   0.4117   0.9978   0.0784   1.0156   0.1272   0.9868   0.0995   9.8242   0.6474   9.7774   0.5088 0.4684544E-01 0.8233677 
1 1 1   25    2   66 o   2.5483   0.7960   0.0028   0.0788   0.0050   0.1209   0.0011   0.1040   2.6378   1.1657   2.4587   1.0844 0.1791360 1.592083 
1 1 1   25    2   67 o   2.5088   0.7646   0.0189   0.0697   0.0016   0.1056   0.0323   0.0927   2.4776   1.0928   2.5400   1.0696 -0.6241059E-01 1.529142 
1 1 1   25    2   68 f   3.6964   0.7721   0.1642   0.0613   0.1391   0.0981   0.1802   0.0784   3.4569   1.1807   3.9360   0.9953 -0.4791222 1.544260 
1 1 1   25    2   69 o   4.5263   0.6114   0.2245   0.0526   0.2598   0.0834   0.2012   0.0677   4.8012   0.9019   4.2515   0.8257 0.5497479 1.222804 
1 1 1   25    2   70 o   2.2579   0.6853   0.0128   0.0556   0.0185   0.0758   0.0061   0.0816   2.2678   0.9618   2.2481   0.9766 0.1972175E-01 1.370675 
1 1 1   25    2   71 o   3.0636   0.6965   0.1055   0.0483   0.1004   0.0659   0.1114   0.0708   2.9944   0.9677   3.1328   1.0020 -0.1384392 1.392952 
1 1 1   25    2   72 o   3.9101   0.6027   0.1772   0.0463   0.1290   0.0716   0.2118   0.0607   3.3447   0.9967   4.4756   0.6780 -1.130915 1.205413 
1 1 1   25    3    0 o  270.756   1.4796  733.463   11.329  733.463   11.329  733.463   11.329  270.756   2.0924  270.756   2.0924 0.000000 0.000000 
1 1 1   25    3    1 o   69.148   1.3403   47.847   1.8533   48.326   2.6081   47.357   2.6342   69.498   1.8763   68.798   1.9145 0.7009277 2.680635 
1 1 1   25    3    2 o   72.697   1.4002   52.733   2.0109   53.804   3.1100   51.964   2.6361   73.326   2.1207   72.068   1.8289 1.258308 2.800364 
1 1 1   25    3    3 o   67.449   1.3673   45.533   1.8437   46.059   2.5786   44.984   2.6371   67.848   1.9003   67.050   1.9665 0.7977371 2.734632 
1 1 1   25    3    4 o  143.098   1.0902  204.850   3.1199  207.160   4.4130  202.543   4.4113  143.904   1.5333  142.291   1.5501 1.612961 2.180335 
1 1 1   25    3    5 o   99.173   1.2643   97.950   2.4651   96.014   3.1895  100.823   3.8846   97.966   1.6279  100.381   1.9350 -2.414742 2.528633 
1 1 1   25    3    6 o  302.361   1.6761  915.016   10.135  912.366   14.246  917.731   14.422  301.919   2.3593  302.802   2.3815 -0.8838196 3.352234 
1 1 1   25    3    7 o  154.880   1.2317  240.096   3.8104  237.923   5.5157  242.079   5.2702  154.207   1.7884  155.552   1.6940 -1.345322 2.463358 
1 1 1   25    3    8 o  155.205   1.1725  241.088   3.6367  238.482   5.2300  243.527   5.0603  154.391   1.6937  156.019   1.6217 -1.627716 2.344931 
1 1 1   25    3    9 o   52.322   1.6347   27.397   1.7103   27.644   2.4465   27.160   2.3920   52.553   2.3276   52.092   2.2959 0.4613609 3.269444 
1 1 1   25    3   10 o  126.409   1.0841  159.859   2.7407  159.883   3.8744  159.835   3.8775  126.418   1.5324  126.399   1.5338 0.1895142E-01 2.168145 
1 1 1   25    3   11 o  170.481   1.3066  290.786   4.4462  291.486   6.4975  290.170   6.0973  170.671   1.9035  170.292   1.7902 0.3791504 2.613104 
1 1 1   25    3   12 f  114.140   1.0838  130.306   2.4712  129.643   3.4085  131.041   3.5880  113.835   1.4971  114.445   1.5676 -0.6098938 2.167644 
1 1 1   25    3   13 o  141.949   1.0166  201.558   2.8856  200.263   4.0345  202.914   4.1289  141.483   1.4258  142.415   1.4496 -0.9321594 2.033272 
1 1 1   25    3   14 o  118.673   1.0988  140.744   2.5989  138.982   3.5207  142.855   3.8524  117.860   1.4936  119.486   1.6121 -1.625969 2.197632 
1 1 1   25    3   15 o   91.194   1.0578   83.177   1.9277   83.971   2.7906   82.453   2.6661   91.609   1.5231   90.779   1.4685 0.8299789 2.115699 
1 1 1   25    3   16 o  123.631   1.0530  152.902   2.6024  151.959   3.6181  153.914   3.7459  123.237   1.4679  124.025   1.5101 -0.7882462 2.106032 
1 1 1   25    3   17 o   58.837   1.1729   34.638   1.3795   33.095   1.9358   36.230   1.9664   57.505   1.6831   60.169   1.6341 -2.663834 2.345895 
1 1 1   25    3   18 o  241.164   1.3931  582.280   6.7126  582.750   9.2889  581.767   9.7112  241.272   1.9250  241.056   2.0143 0.2158661 2.786219 
1 1 1   25    3   19 o  110.649   1.0142  122.522   2.2441  124.461   3.1701  120.573   3.1771  111.528   1.4212  109.771   1.4472 1.757011 2.028343 
1 1 1   25    3   20 o   34.180   1.8202   11.721   1.2426   11.370   1.7870   12.050   1.7290   33.682   2.6528   34.679   2.4929 -0.9976845 3.640304 
1 1 1   25    3   21 o  104.256   0.9415  108.773   1.9586  108.544   2.8677  108.972   2.6815  104.151   1.3767  104.360   1.2847 -0.2093735 1.883037 
1 1 1   25    3   22 o   81.223   0.9271   66.014   1.5060   65.992   2.1419   66.035   2.1179   81.210   1.3188   81.237   1.3035 -0.2696991E-01 1.854280 
1 1 1   25    3   23 o  118.043   0.9029  139.271   2.1302  144.157   3.0787  134.782   2.9506  120.026   1.2825  116.059   1.2712 3.967773 1.805748 
1 1 1   25    3   24 o   37.478   1.3652   14.099   1.0209   13.448   1.4720   14.702   1.4172   36.640   2.0087   38.316   1.8494 -1.676109 2.730388 
1 1 1   25    3   25 o  123.147   0.8912  151.679   2.1941  148.942   3.0531  154.602   3.1553  121.999   1.2513  124.295   1.2693 -2.295265 1.782353 
1 1 1   25    3   26 o   65.515   0.8824   42.957   1.1560   44.006   1.6368   41.913   1.6329   66.314   1.2341   64.716   1.2616 1.597672 1.764844 
1 1 1   25    3   27 o   91.294   0.8278   83.356   1.5098   84.400   2.1921   82.413   2.0824   91.836   1.1935   90.751   1.1473 1.084930 1.655509 
1 1 1   25    3   28 o   87.829   0.8406   77.130   1.4759   74.981   2.0479   79.453   2.1290   86.558   1.1830   89.101   1.1947 -2.542923 1.681299 
1 1 1   25    3   29 o   41.580   1.1128   17.294   0.9237   16.983   1.2638   17.650   1.3536   41.181   1.5344   41.979   1.6122 -0.7972717 2.225677 
1 1 1   25    3   30 o   14.226   2.9285   2.0982   0.8753   2.2173   1.1263   1.9166   1.3908   14.557   3.8204   13.895   4.4395 0.6618319 5.856965 
1 1 1   25    3   31 o  100.852   0.8292  101.809   1.6697  101.807   2.2948  101.812   2.4340  100.854   1.1377  100.850   1.2067 0.3456116E-02 1.658486 
1 1 1   25    3   32 o   29.721   1.4850   8.8911   0.8789   9.8076   1.2403   7.9666   1.2456   31.270   1.9832   28.172   2.2107 3.097673 2.969914 
1 1 1   25    3   33 o  102.662   0.8034  105.430   1.6466  104.218   2.2567  106.809   2.4080  102.034   1.1058  103.289   1.1657 -1.254524 1.606765 
1 1 1   25    3   34 o   47.198   0.9543   22.298   0.9003   21.292   1.2557   23.363   1.2915   46.102   1.3619   48.295   1.3371 -2.192471 1.908537 
1 1 1   25    3   35 o   96.427   0.7905   93.099   1.5244   92.733   2.1383   93.479   2.1738   96.235   1.1110   96.620   1.1249 -0.3847427 1.581065 
1 1 1   25    3   36 o   72.755   0.7079   52.990   1.0297   53.136   1.4775   52.851   1.4359   72.852   1.0140   72.658   0.9881 0.1935501 1.415873 
1 1 1   25    3   37 o   49.556   0.8213   24.590   0.8098   24.507   1.0902   24.692   1.2095   49.467   1.1020   49.645   1.2182 -0.1775856 1.642647 
1 1 1   25    3   38 o   49.211   0.7616   24.271   0.7482   24.493   1.0310   24.024   1.0877   49.452   1.0424   48.971   1.1105 0.4811859 1.523115 
1 1 1   25    3   39 o   58.073   0.6719   33.730   0.7787   33.113   1.0629   34.444   1.1441   57.504   0.9242   58.643   0.9754 -1.139690 1.343742 
1 1 1   25    3   40 o   11.093   2.2824   1.2835   0.5465   1.5556   0.7476   0.9712   0.8009   12.136   3.0749   10.050   3.3738 2.086079 4.564778 
1 1 1   25    3   41 o   30.182   0.9208   9.1131   0.5541   8.7986   0.7496   9.4919   0.8227   29.613   1.2657   30.751   1.3376 -1.138580 1.841535 
1 1 1   25    3   42 o   36.016   0.9135   12.960   0.6551   13.708   0.9835   12.363   0.8783   36.941   1.3312   35.092   1.2514 1.849327 1.827023 
1 1 1   25    3   43 o   30.863   0.9359   9.5539   0.5704   9.6978   0.8822   9.4505   0.7478   31.051   1.4206   30.676   1.2188 0.3750057 1.871808 
1 1 1   25    3   44 o   39.085   0.6823   15.325   0.5332   15.008   0.7563   15.639   0.7519   38.681   0.9776   39.489   0.9520 -0.8071480 1.364576 
1 1 1   25    3   45 o   39.544   0.6368   15.691   0.5035   15.988   0.7087   15.389   0.7154   39.923   0.8875   39.165   0.9133 0.7577286 1.273545 
1 1 1   25    3   46 f   50.730   0.5589   25.792   0.5600   25.681   0.7354   25.944   0.8637   50.613   0.7265   50.847   0.8494 -0.2340775 1.117702 
1 1 1   25    3   47 o   27.871   0.6646   7.7561   0.3689   7.2811   0.4952   8.3487   0.5531   26.921   0.9198   28.821   0.9596 -1.900229 1.329191 
1 1 1   25    3   48 o   22.035   0.7396   4.8850   0.3254   4.7859   0.4460   4.9978   0.4758   21.800   1.0230   22.270   1.0683 -0.4703693 1.479162 
1 1 1   25    3   49 o   29.645   0.5235   8.8331   0.3099   8.9513   0.4278   8.7027   0.4494   29.858   0.7164   29.432   0.7635 0.4257050 1.046960 
1 1 1   25    3   50 o   7.9886   1.4943   0.6807   0.2428   0.5856   0.3286   0.7950   0.3604   7.4011   2.1142   8.5762   2.1122 -1.175116 2.988547 
1 1 1   25    3   51 o   10.946   0.9248   1.2187   0.2013   1.1969   0.2692   1.2463   0.3030   10.846   1.2410   11.047   1.3715 -0.2004328 1.849634 
1 1 1   25    3   52 o   25.760   0.2787   6.4813   0.1220   6.3365   0.1389   6.9708   0.2553   25.159   0.2759   26.360   0.4843 -1.200895 0.5573583 
1 1 1   25    3   53 o   7.3512   1.6224   0.5796   0.2593   0.6507   0.4161   0.5345   0.3315   7.6887   2.4256   7.0136   2.1553 0.6750822 3.244816 
1 1 1   25    3   54 o   7.2677   1.4625   0.5889   0.2230   0.5528   0.3253   0.6209   0.3062   7.0678   2.1279   7.4676   2.0070 -0.3998165 2.925033 
1 1 1   25    3   55 o   7.1835   1.3319   0.5819   0.1993   0.4058   0.2868   0.7461   0.2770   6.1405   2.0191   8.2265   1.7374 -2.085960 2.663730 
1 1 1   25    3   56 o   4.3797   1.2903   0.0742   0.1895  -0.0127   0.2626   0.1685   0.2736   3.9752   1.7392   4.7843   1.9064 -0.8091283 2.580539 
1 1 1   25    3   57 o   5.2691   1.2297   0.2650   0.1670   0.4935   0.2414   0.0552   0.2312   6.5490   1.7915   3.9891   1.6851 2.559977 2.459466 
1 1 1   25    3   58 o   14.010   0.5637   2.0169   0.1579   2.0035   0.2243   2.0301   0.2224   13.961   0.8034   14.059   0.7908 -0.9838486E-01 1.127322 
1 1 1   25    3   59 o   4.3759   1.1203   0.1601   0.1382   0.3375   0.2005  -0.0005   0.1908   5.3710   1.6817   3.3809   1.4807 1.990147 2.240652 
1 1 1   25    3   60 o   4.7382   1.1018   0.2485   0.1255   0.3551   0.1822   0.1523   0.1731   5.4635   1.5787   4.0130   1.5373 1.450428 2.203580 
1 1 1   25    3   61 o   7.9246   0.7039   0.6725   0.1116   0.6762   0.1567   0.6687   0.1589   7.9522   0.9851   7.8971   1.0059 0.5505276E-01 1.407877 
1 1 1   25    3   62 o   3.3161   0.9458   0.0836   0.0988   0.0312   0.1419   0.1331   0.1378   3.0175   1.2988   3.6146   1.3754 -0.5971181 1.891692 
1 1 1   25    3   63 o   2.5895   0.8336  -0.0349   0.0951  -0.0417   0.1386  -0.0287   0.1308   2.5982   1.1865   2.5808   1.1713 0.1738620E-01 1.667248 
1 1 1   25    3   64 o   3.9244   0.8999   0.1889   0.0812   0.2120   0.1150   0.1659   0.1146   4.1347   1.2695   3.7141   1.2758 0.4205751 1.799787 
1 1 1   25    3   65 o   2.7628   0.8310   0.0295   0.0833  -0.0338   0.1226   0.0838   0.1135   2.4692   1.1242   3.0564   1.2243 -0.5871952 1.662093 
1 1 1   25    3   66 o   3.7266   0.8076   0.1686   0.0674   0.1978   0.0880   0.1273   0.1049   4.0908   1.0655   3.3623   1.2140 0.7284677 1.615288 
1 1 1   25    3   67 o   2.7841   0.7614   0.0631   0.0648  -0.0050   0.0982   0.1154   0.0862   2.3650   1.0471   3.2033   1.1057 -0.8382769 1.522825 
1 1 1   25    3   68 o   3.8412   0.7381   0.1683   0.0569   0.2002   0.0926   0.1490   0.0722   4.0960   1.1050   3.5863   0.9790 0.5096991 1.476278 
1 1 1   25    3   69 o   5.9096   0.4195   0.3645   0.0494   0.3650   0.0727   0.3641   0.0675   5.9038   0.6156   5.9155   0.5702 -0.1173973E-01 0.8390800 
1 1 1   25    3   70 o   3.4270   0.7224   0.1364   0.0533   0.1257   0.0757   0.1470   0.0752   3.3014   1.0331   3.5527   1.0099 -0.2512467 1.444727 
1 1 1   25    3   71 o   2.5578   0.6860   0.0602   0.0483   0.0608   0.0698   0.0596   0.0669   2.5746   0.9790   2.5410   0.9611 0.3357077E-01 1.371914 
1 1 1   25    4    0 o  147.576   1.1226  217.910   4.6847  217.910   4.6847  217.910   4.6847  147.576   1.5876  147.576   1.5876 0.000000 0.000000 
1 1 1   25    4    1 o   53.729   1.5736   28.712   1.6838   30.813   2.5273   27.034   2.2579   55.485   2.2775   51.973   2.1722 3.511837 3.147282 
1 1 1   25    4    2 o   52.097   1.5457   27.163   1.6084   29.041   2.2945   25.349   2.2554   53.868   2.1298   50.325   2.2408 3.543034 3.091446 
1 1 1   25    4    3 o   23.023   3.2605   5.5241   1.4670   7.1418   2.0695   3.8902   2.0799   26.688   3.8772   19.357   5.2432 7.331909 6.520966 
1 1 1   25    4    4 o  203.759   1.2100  414.937   4.9267  405.007   6.7986  425.918   7.1496  201.196   1.6895  206.322   1.7326 -5.125961 2.420030 
1 1 1   25    4    5 o   93.034   1.2074   86.919   2.2328   89.881   3.0261   83.379   3.3080   94.783   1.5963   91.284   1.8119 3.499054 2.414816 
1 1 1   25    4    6 o  275.543   1.4793  759.840   8.1518  757.578   11.459  762.158   11.599  275.129   2.0824  275.957   2.1017 -0.8283386 2.958642 
1 1 1   25    4    7 o   62.833   1.3849   39.575   1.7373   41.134   2.4198   37.917   2.4957   64.113   1.8872   61.552   2.0273 2.561249 2.769748 
1 1 1   25    4    8 o  171.125   1.1487  292.948   3.9307  290.812   5.4974  295.183   5.6223  170.487   1.6123  171.762   1.6367 -1.274841 2.297395 
1 1 1   25    4    9 o  101.260   1.1780  102.363   2.3621  104.232   3.6185  100.976   3.1181  102.060   1.7727  100.461   1.5519 1.599052 2.356036 
1 1 1   25    4   10 o  203.236   1.2455  413.333   5.0623  417.078   7.1682  409.607   7.1502  204.154   1.7556  202.317   1.7671 1.837616 2.490910 
1 1 1   25    4   11 o   53.930   1.4971   29.238   1.6077   31.681   2.2427   26.657   2.3057   56.259   1.9932   51.600   2.2342 4.659557 2.994108 
1 1 1   25    4   12 f  102.149   1.1039  104.021   2.2366  101.533   2.9617  107.323   3.4119  100.737   1.4700  103.562   1.6473 -2.825401 2.207825 
1 1 1   25    4   13 o   49.905   1.5345   25.202   1.5151   21.800   2.1979   28.283   2.0915   46.656   2.3555   53.155   1.9673 -6.498600 3.068975 
1 1 1   25    4   14 o  139.520   1.0360  194.617   2.8891  190.675   4.0005  198.915   4.1768  138.045   1.4490  140.995   1.4812 -2.949524 2.072059 
1 1 1   25    4   15 o   81.586   0.9805   66.576   1.5996   65.205   2.2375   68.009   2.2877   80.728   1.3859   82.445   1.3874 -1.717300 1.961007 
1 1 1   25    4   16 o   28.056   2.0302   7.9088   1.1357   8.5798   1.6016   7.2300   1.6108   29.259   2.7369   26.853   2.9993 2.405951 4.060358 
1 1 1   25    4   17 o  117.809   0.9456  138.625   2.2178  136.434   2.9866  141.319   3.3115  116.775   1.2788  118.842   1.3933 -2.066551 1.891138 
1 1 1   25    4   18 o  158.106   0.9921  250.141   3.1370  250.868   4.4195  249.402   4.4534  158.338   1.3956  157.874   1.4104 0.4641266 1.984187 
1 1 1   25    4   19 o  117.200   0.8908  137.396   2.0878  139.835   2.9821  135.051   2.9238  118.220   1.2613  116.180   1.2583 2.040016 1.781605 
1 1 1   25    4   20 o   69.341   0.9641   48.189   1.3350   46.181   1.9148   50.088   1.8623   67.932   1.4093   70.751   1.3161 -2.819069 1.928287 
1 1 1   25    4   21 o  110.023   0.8559  121.081   1.8830  119.307   2.6297  122.947   2.6976  109.197   1.2041  110.849   1.2168 -1.652428 1.711867 
1 1 1   25    4   22 o   81.325   1.1040   66.256   1.7923   67.088   2.4686   65.328   2.6063   81.868   1.5076   80.782   1.6132 1.086502 2.208009 
1 1 1   25    4   23 o   97.040   0.8457   94.194   1.6392   94.857   2.3837   93.600   2.2579   97.362   1.2242   96.718   1.1672 0.6444550 1.691452 
1 1 1   25    4   24 o   72.781   0.9068   53.032   1.3192   53.708   1.8407   52.318   1.8915   73.259   1.2563   72.303   1.3080 0.9566116 1.813633 
1 1 1   25    4   25 o  111.086   0.8233  123.515   1.8284  124.722   2.5577  122.253   2.6148  111.643   1.1455  110.530   1.1829 1.112984 1.646604 
1 1 1   25    4   26 o  133.320   0.9000  177.910   2.3988  178.333   3.3493  177.464   3.4372  133.485   1.2546  133.156   1.2907 0.3290100 1.799951 
1 1 1   25    4   27 o   77.703   0.8473   60.430   1.3167   60.756   1.8572   60.101   1.8672   77.914   1.1918   77.492   1.2048 0.4215698 1.694657 
1 1 1   25    4   28 o   67.944   0.9075   46.205   1.2331   45.782   1.7305   46.641   1.7576   67.628   1.2794   68.259   1.2875 -0.6313705 1.815056 
1 1 1   25    4   29 o   31.984   1.4123   10.384   0.8922   11.737   1.2290   8.8766   1.2972   34.222   1.7956   29.746   2.1804 4.475637 2.824590 
1 1 1   25    4   30 o   32.392   1.3504   10.614   0.8668   11.875   1.2019   9.2464   1.2513   34.422   1.7459   30.361   2.0607 4.060730 2.700849 
1 1 1   25    4   31 o   28.512   1.5309   8.2057   0.8653   8.5618   1.1647   7.7670   1.2927   29.214   1.9934   27.810   2.3241 1.404688 3.061858 
1 1 1   25    4   32 o   58.786   0.8897   34.617   1.0457   33.965   1.4876   35.253   1.4701   58.238   1.2772   59.335   1.2389 -1.096684 1.779325 
1 1 1   25    4   33 o   61.060   0.8395   37.345   1.0249   38.103   1.4438   36.574   1.4551   61.687   1.1703   60.434   1.2039 1.252304 1.678960 
1 1 1   25    4   34 o   61.084   0.7713   37.380   0.9417   38.626   1.3272   36.115   1.3364   62.112   1.0684   60.056   1.1126 2.055775 1.542547 
1 1 1   25    4   35 o   49.791   0.8285   24.839   0.8248   25.210   1.1567   24.455   1.1763   50.171   1.1528   49.411   1.1903 0.7596588 1.657060 
1 1 1   25    4   36 o   33.955   1.0373   11.536   0.6997   11.351   0.9338   11.774   1.0568   33.650   1.3875   34.261   1.5423 -0.6112328 2.074562 
1 1 1   25    4   37 o   42.777   0.8878   18.341   0.7595   18.361   1.0822   18.322   1.0661   42.799   1.2643   42.755   1.2468 0.4428864E-01 1.775615 
1 1 1   25    4   38 o   44.856   0.8369   20.169   0.7502   21.272   1.0674   19.092   1.0546   46.070   1.1584   43.642   1.2082 2.428356 1.673834 
1 1 1   25    4   39 f   89.901   0.7503   81.113   1.3467   78.075   1.9375   83.952   1.8732   88.264   1.0976   91.539   1.0232 -3.274673 1.500529 
1 1 1   25    4   40 o   14.104   2.1049   2.1034   0.5763   1.7643   0.8075   2.4553   0.8226   12.894   3.1533   15.313   2.7891 -2.419096 4.209785 
1 1 1   25    4   41 o   25.709   1.0877   6.6572   0.5585   6.9141   0.7813   6.3888   0.7987   26.221   1.4899   25.196   1.5850 1.025072 2.175372 
1 1 1   25    4   42 o   41.738   0.7945   17.544   0.6586   18.046   0.8879   16.931   0.9819   42.413   1.0467   41.062   1.1956 1.350670 1.589027 
1 1 1   25    4   43 o   42.153   0.8068   17.834   0.6796   18.039   0.9837   17.648   0.9401   42.381   1.1605   41.925   1.1211 0.4557343 1.613568 
1 1 1   25    4   44 o   22.053   1.2778   4.9162   0.5628   5.0818   0.8222   4.7703   0.7720   22.397   1.8355   21.709   1.7781 0.6887722 2.555519 
1 1 1   25    4   45 o   6.7327   1.9327   0.1016   0.4348   0.5185   0.6024  -0.3518   0.6282   7.8473   2.9011   5.6180   2.5543 2.229287 3.865331 
1 1 1   25    4   46 o   33.032   0.6487   10.961   0.4285   10.946   0.6095   10.976   0.6026   33.008   0.9233   33.056   0.9114 -0.4784775E-01 1.297349 
1 1 1   25    4   47 o   16.706   0.9413   2.8200   0.3139   2.7703   0.4292   2.8772   0.4602   16.553   1.2966   16.859   1.3649 -0.3064251 1.882527 
1 1 1   25    4   48 o   44.822   0.4391   20.151   0.3936   20.175   0.5539   20.126   0.5595   44.850   0.6176   44.794   0.6245 0.5581284E-01 0.8782619 
1 1 1   25    4   49 o   20.463   0.6265   4.2064   0.2554   4.1051   0.3444   4.3299   0.3806   20.195   0.8528   20.730   0.9179 -0.5348797 1.252913 
1 1 1   25    4   50 o   12.669   0.8953   1.6434   0.2246   1.7216   0.3020   1.5466   0.3360   13.026   1.1593   12.312   1.3646 0.7140617 1.790581 
1 1 1   25    4   51 o   13.415   0.7378   1.8285   0.1955   1.8443   0.2576   1.8071   0.3001   13.499   0.9541   13.331   1.1257 0.1679163 1.475629 
1 1 1   25    4   52 o   10.096   0.8026   1.0532   0.1581   1.1121   0.2058   0.9686   0.2467   10.469   0.9831   9.7236   1.2688 0.7454367 1.605112 
1 1 1   25    4   53 o   23.487   0.5475   5.5751   0.2569   5.6022   0.3731   5.5507   0.3541   23.535   0.7927   23.438   0.7554 0.9625816E-01 1.095053 
1 1 1   25    4   54 o   10.193   1.0700   1.0898   0.2173   1.2142   0.3112   0.9715   0.3035   10.782   1.4433   9.6039   1.5800 1.178170 2.139986 
1 1 1   25    4   55 o   11.220   0.8806   1.3189   0.1965   1.1837   0.2811   1.4481   0.2748   10.626   1.3225   11.815   1.1631 -1.188597 1.761195 
1 1 1   25    4   56 o   6.3629   1.2680   0.4551   0.1740   0.6182   0.2521   0.3067   0.2406   7.3689   1.7370   5.3568   1.8478 2.012104 2.536061 
1 1 1   25    4   57 o   7.4821   1.0958   0.6322   0.1586   0.6438   0.2243   0.6206   0.2241   7.5600   1.5372   7.4042   1.5620 0.1557641 2.191562 
1 1 1   25    4   58 o   14.246   0.5098   2.0786   0.1451   2.1660   0.2101   1.9989   0.2007   14.531   0.7230   13.961   0.7188 0.5698786 1.019531 
1 1 1   25    4   59 o   5.5003   1.1197   0.3582   0.1298   0.3474   0.1876   0.3682   0.1798   5.4140   1.6129   5.5866   1.5536 -0.1725969 2.239406 
1 1 1   25    4   60 o   6.9682   0.8836   0.5404   0.1188   0.6951   0.1751   0.4081   0.1619   8.0218   1.0911   5.9146   1.3902 2.107232 1.767271 
1 1 1   25    4   61 o   6.1424   0.8872   0.4354   0.1071   0.3556   0.1507   0.5170   0.1524   5.4428   1.3815   6.8421   1.1135 -1.399271 1.774362 
1 1 1   25    4   62 o   6.4605   0.7378   0.4665   0.0953   0.4543   0.1349   0.4788   0.1346   6.3648   1.0599   6.5562   1.0266 -0.1914296 1.475588 
1 1 1   25    4   63 o   9.7399   0.4397   0.9933   0.0854   1.0076   0.1264   0.9813   0.1158   9.7868   0.6456   9.6930   0.5971 0.9382534E-01 0.8793831 
1 1 1   25    4   64 o   2.8881   0.8254   0.0546   0.0777   0.1224   0.1098  -0.0135   0.1101   3.3354   1.2374   2.4409   1.0927 0.8945673 1.650791 
1 1 1   25    4   65 o   6.4215   0.5752   0.4389   0.0730   0.4976   0.1142   0.3982   0.0950   6.7601   0.8445   6.0829   0.7813 0.6772490 1.150455 
1 1 1   25    4   66 o   2.1971   0.6909  -0.0184   0.0624   0.0216   0.0872  -0.0604   0.0894   2.4134   1.0279   1.9809   0.9235 0.4324720 1.381851 
1 1 1   25    4   67 o   4.1153   0.6488   0.1920   0.0522   0.1602   0.0716   0.2280   0.0762   3.7260   0.9561   4.5047   0.8774 -0.7787244 1.297640 
1 1 1   25    4   68 o   2.4066   0.7045   0.0326   0.0550   0.0396   0.0832   0.0272   0.0733   2.5059   1.0313   2.3074   0.9602 0.1984389 1.409063 
1 1 1   25    4   69 o   3.6482   0.5636   0.1458   0.0399   0.1206   0.0532   0.1783   0.0604   3.2787   0.8139   4.0176   0.7798 -0.7389121 1.127186 
1 1 1   25    4   70 o   3.0991   0.6429   0.1096   0.0426   0.0958   0.0643   0.1204   0.0569   2.9356   0.9558   3.2625   0.8599 -0.3269198 1.285737 
1 1 1   25    4   71 o   2.1588   0.6468  -0.0062   0.0542   0.0589   0.0708  -0.0982   0.0842   2.5629   0.9830   1.7547   0.8409 0.8081888 1.293619 
1 1 1   25    5    0 o   83.380   1.3788   69.665   3.2478   69.665   3.2478   69.665   3.2478   83.380   1.9499   83.380   1.9499 0.000000 0.000000 
1 1 1   25    5    1 o   19.112   3.6280   3.8809   1.4348   2.8634   2.2091   4.6233   1.8869   17.183   5.6034   21.041   4.6100 -3.858263 7.256004 
1 1 1   25    5    2 o  123.430   1.0841  152.399   2.6744  151.682   3.7088  153.176   3.8600  123.129   1.5061  123.731   1.5598 -0.6026535 2.168245 
1 1 1   25    5    3 o  161.103   1.0669  259.660   3.4376  257.788   4.8378  261.568   4.8855  160.517   1.5069  161.690   1.5108 -1.172409 2.133839 
1 1 1   25    5    4 o  133.156   1.0468  177.197   2.7807  180.047   4.0956  174.760   3.7876  134.146   1.5265  132.166   1.4329 1.979874 2.093667 
1 1 1   25    5    5 o   69.782   1.1610   48.750   1.6192   50.821   2.2883   46.674   2.2915   71.268   1.6054   68.296   1.6776 2.972023 2.322045 
1 1 1   25    5    6 o  203.247   1.1853  413.299   4.8179  418.191   6.8759  408.580   6.7527  204.428   1.6817  202.066   1.6709 2.361755 2.370700 
1 1 1   25    5    7 o   20.694   3.1986   4.4758   1.2867   4.5997   1.7941   4.3445   1.8465   21.001   4.4115   20.387   4.6328 0.6143894 6.397202 
1 1 1   25    5    8 o   71.667   1.0928   51.397   1.5661   52.425   2.2147   50.370   2.2148   72.383   1.5299   70.950   1.5608 1.433456 2.185548 
1 1 1   25    5    9 o   97.370   1.1573   94.847   2.2522   95.632   3.2506   94.122   3.1233   97.756   1.6626   96.983   1.6102 0.7728958 2.314544 
1 1 1   25    5   10 o   85.711   1.0633   73.529   1.8220   75.608   2.5727   71.438   2.5808   86.927   1.4798   84.494   1.5272 2.432968 2.126545 
1 1 1   25    5   11 o  144.324   1.0461  208.415   3.0194  211.756   4.2829  205.114   4.2574  145.474   1.4721  143.174   1.4868 2.300522 2.092258 
1 1 1   25    5   12 o  163.911   1.2525  268.836   4.1013  267.416   5.6593  270.407   5.9519  163.458   1.7311  164.363   1.8106 -0.9048004 2.504993 
1 1 1   25    5   13 o  104.062   1.0069  108.338   2.0954  107.240   2.9387  109.474   2.9885  103.526   1.4193  104.598   1.4286 -1.072342 2.013763 
1 1 1   25    5   14 f   40.748   1.5822   16.630   1.2892   16.585   1.8380   16.674   1.8088   40.693   2.2583   40.803   2.2165 -0.1103287 3.164332 
1 1 1   25    5   15 o  246.290   1.3864  607.292   6.8284  604.722   9.5850  609.940   9.7301  245.762   1.9501  246.817   1.9711 -1.054810 2.772730 
1 1 1   25    5   16 f   98.653   1.0749   97.045   2.1021   94.847   2.7788   99.986   3.2140   97.357   1.4271   99.950   1.6078 -2.593407 2.149805 
1 1 1   25    5   17 o   81.506   0.9729   66.522   1.5844   67.647   2.2035   65.317   2.2800   82.222   1.3400   80.791   1.4110 1.431129 1.945896 
1 1 1   25    5   18 o  132.631   0.9187  175.434   2.4302  168.683   3.2923  183.516   3.6023  129.839   1.2678  135.423   1.3300 -5.584335 1.837499 
1 1 1   25    5   19 o   67.372   0.9555   45.450   1.2857   45.964   1.7782   44.886   1.8611   67.773   1.3118   66.971   1.3895 0.8021317 1.910913 
1 1 1   25    5   20 o   59.795   1.0030   35.833   1.1976   36.853   1.6626   34.733   1.7264   60.683   1.3699   58.908   1.4653 1.774849 2.005956 
1 1 1   25    5   21 o   47.840   1.1028   22.861   1.0521   22.303   1.4268   23.527   1.5576   47.202   1.5113   48.477   1.6065 -1.274776 2.205657 
1 1 1   25    5   22 o   54.817   1.0026   30.069   1.0958   29.980   1.4908   30.173   1.6160   54.730   1.3619   54.903   1.4717 -0.1724281 2.005212 
1 1 1   25    5   23 o  167.106   0.9764  279.506   3.2623  279.565   4.5581  279.444   4.6712  167.126   1.3637  167.086   1.3979 0.4000854E-01 1.952850 
1 1 1   25    5   24 o   45.994   1.0649   21.148   0.9781   20.632   1.3404   21.735   1.4305   45.397   1.4763   46.592   1.5352 -1.194633 2.129876 
1 1 1   25    5   25 o  185.463   1.0359  344.144   3.8388  339.063   5.3010  349.748   5.5666  184.028   1.4403  186.897   1.4892 -2.869583 2.071746 
1 1 1   25    5   26 o  141.119   0.9157  199.393   2.5840  202.107   3.6321  196.611   3.6769  142.094   1.2781  140.145   1.3118 1.948715 1.831484 
1 1 1   25    5   27 o   21.370   2.0618   4.7837   0.8314   5.8214   1.1422   3.6142   1.2126   24.084   2.3713   18.657   3.3735 5.426760 4.123544 
1 1 1   25    5   28 o   26.894   1.5831   7.3205   0.8427   8.4066   1.1809   6.1935   1.2030   28.952   2.0394   24.836   2.4219 4.116207 3.166227 
1 1 1   25    5   29 o  189.289   1.1001  358.982   4.1641  357.841   5.9394  360.085   5.8396  188.990   1.5714  189.588   1.5401 -0.5987091 2.200232 
1 1 1   25    5   30 f   16.901   2.3388   2.9691   0.7716   3.5920   1.0879   2.3385   1.0946   18.888   2.8799   14.914   3.6860 3.973630 4.677668 
1 1 1   25    5   31 o   29.292   1.3289   8.6094   0.7784   8.6914   1.0924   8.5249   1.1093   29.435   1.8557   29.149   1.9028 0.2856750 2.657858 
1 1 1   25    5   32 o   41.606   0.9550   17.323   0.7943   18.068   1.1445   16.632   1.1031   42.468   1.3475   40.744   1.3537 1.723392 1.910080 
1 1 1   25    5   33 o   56.056   0.7659   31.473   0.8581   31.148   1.2309   31.779   1.1970   55.773   1.1035   56.338   1.0623 -0.5651970 1.531722 
1 1 1   25    5   34 o   13.881   2.3907   2.0337   0.6602   1.7650   0.9362   2.2995   0.9311   12.975   3.5190   14.787   3.2370 -1.812094 4.781421 
1 1 1   25    5   35 o   25.757   1.3175   6.6647   0.6787   6.5842   0.9588   6.7454   0.9607   25.601   1.8727   25.913   1.8537 -0.3126774 2.635029 
1 1 1   25    5   36 o   74.124   0.7176   55.003   1.0636   56.283   1.5253   53.792   1.4839   74.963   1.0174   73.285   1.0124 1.677513 1.435277 
1 1 1   25    5   37 o   37.362   0.9278   14.001   0.6919   12.858   0.9690   15.189   0.9884   35.803   1.3532   38.920   1.2697 -3.117203 1.855618 
1 1 1   25    5   38 o   24.213   1.2508   5.9043   0.6047   6.2585   0.8522   5.5450   0.8583   24.950   1.7078   23.476   1.8280 1.474295 2.501628 
1 1 1   25    5   39 f   63.358   0.6910   40.226   0.8755   40.160   1.2458   40.291   1.2307   63.306   0.9839   63.411   0.9705 -0.1047096 1.382004 
1 1 1   25    5   40 o   43.972   0.7490   19.357   0.6580   18.670   0.9056   20.126   0.9577   43.148   1.0494   44.796   1.0689 -1.647667 1.497959 
1 1 1   25    5   41 o   36.977   0.8011   13.712   0.5916   13.506   0.8129   13.943   0.8627   36.685   1.1080   37.268   1.1574 -0.5831070 1.602235 
1 1 1   25    5   42 o   13.037   2.1944   1.7715   0.5550   2.0858   0.8903   1.5718   0.7098   13.942   3.2497   12.132   2.9496 1.810146 4.388751 
1 1 1   25    5   43 o   17.554   1.2678   3.1160   0.4443   3.0554   0.6085   3.1852   0.6504   17.377   1.7508   17.732   1.8340 -0.3550472 2.535509 
1 1 1   25    5   44 o   28.348   0.8713   8.0594   0.4929   8.6658   0.7265   7.5421   0.6710   29.331   1.2384   27.365   1.2260 1.965755 1.742628 
1 1 1   25    5   45 o   11.624   1.9051   1.4567   0.4346   1.4644   0.6143   1.4489   0.6149   11.657   2.6881   11.591   2.7003 0.6576061E-01 3.810152 
1 1 1   25    5   46 o   27.999   0.7258   7.8648   0.3966   7.7645   0.5066   8.0236   0.6374   27.790   0.9114   28.209   1.1297 -0.4189434 1.451540 
1 1 1   25    5   47 o   34.184   0.5363   11.703   0.3642   11.450   0.4857   12.027   0.5506   33.771   0.7190   34.596   0.7958 -0.8248062 1.072526 
1 1 1   25    5   48 o   8.1819   1.6721   0.7048   0.2894   0.5735   0.3864   0.8725   0.4367   7.4068   2.3372   8.9570   2.3919 -1.550203 3.344192 
1 1 1   25    5   49 o   26.400   0.5084   6.9704   0.2652   6.7747   0.3468   7.2458   0.4115   25.967   0.6678   26.834   0.7667 -0.8674450 1.016772 
1 1 1   25    5   50 o   21.974   0.5434   4.8447   0.2354   4.7446   0.3066   4.9886   0.3674   21.712   0.7060   22.237   0.8262 -0.5249920 1.086732 
1 1 1   25    5   51 o   4.8988   1.3794   0.1111   0.2058  -0.0136   0.2698   0.2843   0.3181   4.1160   1.7816   5.6815   2.1065 -1.565483 2.758888 
1 1 1   25    5   52 o   7.7103   1.1415   0.6572   0.1704   0.7601   0.2227   0.5119   0.2646   8.5910   1.2963   6.8295   1.8793 1.761549 2.283002 
1 1 1   25    5   53 o   5.5756   1.2218   0.3124   0.1574   0.4796   0.2324   0.1707   0.2140   6.6014   1.7367   4.5497   1.7190 2.051617 2.443590 
1 1 1   25    5   54 o   20.988   0.5732   4.4833   0.2399   4.5078   0.3273   4.4548   0.3526   21.065   0.7768   20.912   0.8431 0.1533413 1.146391 
1 1 1   25    5   55 o   19.023   0.5266   3.6731   0.1999   3.8410   0.2947   3.5299   0.2722   19.419   0.7588   18.628   0.7305 0.7907467 1.053283 
1 1 1   25    5   56 o   6.6195   1.2149   0.5019   0.1649   0.6393   0.2397   0.3784   0.2273   7.4896   1.6449   5.7493   1.7883 1.740321 2.429760 
1 1 1   25    5   57 o   6.5777   1.1225   0.5018   0.1471   0.5928   0.2089   0.4123   0.2071   7.2211   1.4966   5.9343   1.6733 1.286840 2.244950 
1 1 1   25    5   58 o   15.722   0.4397   2.5280   0.1381   2.4172   0.1967   2.6355   0.1938   15.372   0.6399   16.071   0.6031 -0.6993008 0.8793122 
1 1 1   25    5   59 o   3.8088   1.0905   0.1103   0.1296   0.0765   0.1844   0.1433   0.1822   3.6354   1.5187   3.9822   1.5654 -0.3467245 2.181020 
1 1 1   25    5   60 o   3.2956   0.9867   0.0514   0.1129   0.0229   0.1610   0.0789   0.1582   3.1613   1.3724   3.4298   1.4181 -0.2685077 1.973472 
1 1 1   25    5   61 o   3.0560   0.9197   0.0403   0.1005   0.0874   0.1398  -0.0100   0.1445   3.2942   1.3431   2.8177   1.2569 0.4765191 1.839487 
1 1 1   25    5   62 o   2.7736   0.8535   0.0213   0.0893   0.0515   0.1261  -0.0092   0.1266   2.9299   1.2413   2.6173   1.1718 0.3126025 1.707054 
1 1 1   25    5   63 o   5.5153   0.7135   0.3454   0.0770   0.3179   0.1060   0.3761   0.1120   5.2252   1.0516   5.8054   0.9645 -0.5802307 1.426923 
1 1 1   25    5   64 o   2.2963   0.7358  -0.0303   0.0733  -0.0133   0.1048  -0.0467   0.1027   2.3886   1.0678   2.2040   1.0127 0.1845527 1.471631 
1 1 1   25    5   65 o   8.6539   0.2782   0.7671   0.0440   0.7728   0.0526   0.7538   0.0802   8.7417   0.3011   8.5662   0.4679 0.1755514 0.5563922 
1 1 1   25    5   66 o   2.8425   0.7468   0.0811   0.0570   0.0923   0.0784   0.0685   0.0831   2.9430   1.0508   2.7421   1.0615 0.2008440 1.493633 
1 1 1   25    5   67 o   3.2567   0.7309   0.1224   0.0547   0.1480   0.0735   0.0907   0.0820   3.5698   0.9936   2.9435   1.0722 0.6262608 1.461733 
1 1 1   25    5   68 o   4.0102   0.6357   0.1859   0.0494   0.1614   0.0761   0.2037   0.0649   3.7226   1.0008   4.2978   0.7843 -0.5752051 1.271480 
1 1 1   25    5   69 o   2.2565   0.6512   0.0265   0.0466   0.0545   0.0712   0.0055   0.0616   2.5236   0.9815   1.9894   0.8561 0.5342019 1.302461 
1 1 1   25    5   70 o   2.6644   0.6456   0.0696   0.0419   0.1063   0.0652   0.0437   0.0547   3.0653   0.9587   2.2635   0.8651 0.8018067 1.291289 
1 1 1   25    6    0 o   89.573   1.1476   80.340   2.9052   80.340   2.9052   80.340   2.9052   89.573   1.6229   89.573   1.6229 0.000000 0.000000 
1 1 1   25    6    1 o   79.589   1.0388   63.371   1.6534   64.770   2.3532   62.008   2.3236   80.457   1.4624   78.722   1.4758 1.734642 2.077655 
1 1 1   25    6    2 o   51.759   1.3525   26.818   1.3997   26.131   1.9755   27.510   1.9835   51.093   1.9333   52.425   1.8918 -1.331715 2.704911 
1 1 1   25    6    3 o  265.744   1.4211  706.917   7.5526  702.278   10.608  711.687   10.756  264.861   2.0025  266.627   2.0170 -1.766144 2.842261 
1 1 1   25    6    4 o  257.331   1.4601  663.754   7.4948  674.735   10.281  651.299   10.949  259.617   1.9800  255.044   2.1465 4.572754 2.920276 
1 1 1   25    6    5 o   44.046   1.5151   19.426   1.3346   19.256   1.8872   19.596   1.8877   43.853   2.1517   44.239   2.1335 -0.3858719 3.030122 
1 1 1   25    6    6 o   92.343   0.9792   85.322   1.8084   86.035   2.5556   84.607   2.5593   92.730   1.3780   91.957   1.3916 0.7735062 1.958414 
1 1 1   25    6    7 o   64.119   1.1209   41.133   1.4372   40.533   2.0139   41.756   2.0516   63.643   1.5822   64.595   1.5881 -0.9525337 2.241717 
1 1 1   25    6    8 o  170.959   1.0888  292.309   3.7131  290.234   5.0636  294.723   5.4610  170.307   1.4866  171.611   1.5911 -1.303741 2.177525 
1 1 1   25    6    9 o   37.102   1.7390   13.821   1.2869   12.722   1.8281   14.901   1.8119   35.633   2.5651   38.570   2.3488 -2.936371 3.478070 
1 1 1   25    6   10 o  127.515   0.9487  162.719   2.4190  165.863   3.4139  159.548   3.4282  128.753   1.3257  126.277   1.3574 2.476135 1.897420 
1 1 1   25    6   11 o  142.932   0.9954  204.406   2.8453  201.685   4.0060  207.177   4.0420  141.971   1.4108  143.892   1.4045 -1.920395 1.990762 
1 1 1   25    6   12 o  100.742   1.2672  101.087   2.4955  103.961   4.0005   99.256   3.1930  101.898   1.9630   99.586   1.6031 2.311951 2.534434 
1 1 1   25    6   13 o  132.985   0.9853  176.946   2.6199  176.185   3.6571  177.748   3.7550  132.692   1.3780  133.278   1.4087 -0.5854340 1.970626 
1 1 1   25    6   14 o   53.957   1.2161   29.130   1.3105   28.901   1.8019   29.388   1.9093   53.733   1.6768   54.181   1.7620 -0.4480286 2.432287 
1 1 1   25    6   15 o  103.904   0.9679  108.312   1.9872  109.892   2.6258  106.193   3.0402  104.799   1.2528  103.009   1.4757 1.790199 1.935768 
1 1 1   25    6   16 o  133.730   0.9969  178.977   2.6664  179.032   3.7729  178.922   3.7688  133.751   1.4104  133.710   1.4093 0.4112244E-01 1.993850 
1 1 1   25    6   17 o  104.893   0.9373  110.090   1.9648  109.698   2.7229  110.515   2.8381  104.700   1.3003  105.086   1.3504 -0.3860931 1.874650 
1 1 1   25    6   18 o   89.346   0.9285   79.907   1.6575   80.365   2.2980   79.411   2.3931   89.615   1.2822   89.078   1.3433 0.5366592 1.856967 
1 1 1   25    6   19 o   69.787   0.8988   48.802   1.2528   50.561   1.7487   46.947   1.7957   71.082   1.2301   68.492   1.3109 2.590584 1.797645 
1 1 1   25    6   20 o   93.406   0.8702   87.309   1.6246   87.339   2.2570   87.277   2.3403   93.424   1.2079   93.388   1.2530 0.3585815E-01 1.740442 
1 1 1   25    6   21 o  174.733   1.0451  305.472   3.6361  303.836   4.9103  307.457   5.4105  174.224   1.4092  175.242   1.5437 -1.017929 2.090192 
1 1 1   25    6   22 o  105.267   0.9617  111.045   2.0163  109.489   2.9798  112.359   2.7385  104.581   1.4247  105.953   1.2923 -1.372246 1.923464 
1 1 1   25    6   23 o   69.963   0.8951   49.028   1.2514   50.088   1.7461   47.908   1.7943   70.742   1.2341   69.183   1.2968 1.559753 1.790139 
1 1 1   25    6   24 o  108.966   0.8453  118.851   1.8417  119.433   2.5786  118.246   2.6312  109.240   1.1803  108.693   1.2104 0.5468674 1.690561 
1 1 1   25    6   25 o   51.269   0.9975   26.251   1.0214   25.025   1.4004   27.645   1.4929   49.994   1.4006   52.545   1.4206 -2.550892 1.994929 
1 1 1   25    6   26 o   39.266   1.1871   15.459   0.9313   15.727   1.2954   15.172   1.3399   39.621   1.6348   38.912   1.7216 0.7086678 2.374132 
1 1 1   25    6   27 o  105.311   0.8244  110.997   1.7359  110.236   2.4249  111.798   2.4862  104.942   1.1553  105.680   1.1763 -0.7389755 1.648779 
1 1 1   25    6   28 o  115.967   0.8386  134.593   1.9442  133.275   2.7045  136.002   2.7967  115.381   1.1720  116.553   1.1998 -1.171440 1.677199 
1 1 1   25    6   29 o  130.383   0.8969  170.202   2.3385  166.436   3.2830  174.081   3.3317  128.919   1.2733  131.848   1.2635 -2.928925 1.793765 
1 1 1   25    6   30 o   44.253   0.9315   19.624   0.8240   19.327   1.1793   19.908   1.1518   43.924   1.3424   44.582   1.2918 -0.6579933 1.862976 
1 1 1   25    6   31 o   73.581   0.7448   54.203   1.0960   54.541   1.5561   53.871   1.5438   73.808   1.0542   73.354   1.0523 0.4543152 1.489506 
1 1 1   25    6   32 o   96.248   0.7629   92.731   1.4655   92.337   2.0054   93.184   2.1467   96.032   1.0441   96.464   1.1127 -0.4312668 1.525899 
1 1 1   25    6   33 o   9.3126   2.5079   0.5880   0.6555   0.8591   0.9412   0.3325   0.9135   10.065   3.6365   8.5601   3.4545 1.505012 5.015710 
1 1 1   25    6   34 o   10.555   2.5578   1.0334   0.6544   0.8567   0.9202   1.2140   0.9307   9.9933   3.5972   11.117   3.6371 -1.123979 5.115521 
1 1 1   25    6   35 o   31.303   1.0667   9.8299   0.6673   9.7300   0.9238   9.9389   0.9649   31.139   1.4834   31.468   1.5332 -0.3288212 2.133334 
1 1 1   25    6   36 o   55.935   0.6924   31.340   0.7744   32.185   1.0983   30.505   1.0921   56.686   0.9688   55.185   0.9895 1.501385 1.384763 
1 1 1   25    6   37 f   52.587   0.6992   27.703   0.7353   27.210   1.0349   28.205   1.0450   52.115   0.9929   53.060   0.9847 -0.9450493 1.398425 
1 1 1   25    6   38 o   14.135   1.9890   2.1055   0.5425   2.3124   0.7703   1.9019   0.7642   14.864   2.6900   13.407   2.9307 1.457275 3.978076 
1 1 1   25    6   39 o   17.196   1.4467   3.0129   0.4917   2.4902   0.6959   3.5339   0.6948   15.678   2.2193   18.714   1.8563 -3.035088 2.893346 
1 1 1   25    6   40 o   49.539   0.6274   24.575   0.6200   24.910   0.9130   24.288   0.8447   49.848   0.9158   49.230   0.8579 0.6184540 1.254879 
1 1 1   25    6   41 o   21.202   1.1832   4.4501   0.4907   4.9408   0.7963   4.1495   0.6232   22.112   1.8005   20.293   1.5354 1.818888 2.366313 
1 1 1   25    6   42 o   27.302   0.7936   7.4913   0.4333   7.6220   0.6146   7.3621   0.6111   27.540   1.1158   27.065   1.1289 0.4751415 1.587248 
1 1 1   25    6   43 o   30.985   0.7212   9.6221   0.4433   9.4476   0.5881   9.8518   0.6746   30.669   0.9587   31.300   1.0776 -0.6309757 1.442381 
1 1 1   25    6   44 o   13.704   1.3870   1.8865   0.3770   1.6682   0.4963   2.1843   0.5797   12.785   1.9409   14.623   1.9819 -1.838185 2.773992 
1 1 1   25    6   45 o   10.870   1.7306   1.2917   0.3676   1.0712   0.5436   1.4775   0.4989   9.9448   2.6745   11.795   2.1970 -1.849867 3.461205 
1 1 1   25    6   46 o   15.504   1.1944   2.4580   0.3677   2.8515   0.5290   2.0903   0.5114   16.726   1.5814   14.282   1.7904 2.443563 2.388801 
1 1 1   25    6   47 o   21.269   0.7234   4.5907   0.3051   4.7923   0.4112   4.3439   0.4550   21.806   0.9430   20.732   1.0973 1.073751 1.446789 
1 1 1   25    6   48 o   13.394   0.9984   1.8369   0.2662   1.8931   0.3628   1.7713   0.3917   13.632   1.3305   13.156   1.4888 0.4764061 1.996725 
1 1 1   25    6   49 o   12.319   0.9711   1.5706   0.2361   1.6861   0.3174   1.4277   0.3532   12.859   1.2343   11.778   1.4995 1.080396 1.942168 
1 1 1   25    6   50 o   20.339   0.5431   4.1470   0.2177   4.0285   0.2829   4.3193   0.3410   19.998   0.7072   20.680   0.8244 -0.6819668 1.086192 
1 1 1   25    6   51 o   18.978   0.6897   3.6777   0.2565   3.5753   0.4019   3.7480   0.3331   18.721   1.0735   19.234   0.8660 -0.5131645 1.379304 
1 1 1   25    6   52 o   5.1530   1.3639   0.2333   0.1893   0.1906   0.2929   0.2640   0.2481   5.0627   1.9863   5.2432   1.8697 -0.1804714 2.727843 
1 1 1   25    6   53 o   20.922   0.3655   4.4515   0.1500   4.1603   0.2319   4.6607   0.1966   20.313   0.5709   21.532   0.4565 -1.218916 0.7309616 
1 1 1   25    6   54 o   10.576   0.9497   1.1819   0.2008   1.2262   0.2867   1.1393   0.2814   10.776   1.3303   10.376   1.3559 0.3997574 1.899497 
1 1 1   25    6   55 o   12.155   0.7491   1.5361   0.1807   1.2996   0.2490   1.7994   0.2627   11.140   1.1178   13.169   0.9975 -2.028712 1.498145 
1 1 1   25    6   56 o   12.243   0.7142   1.5687   0.1748   1.5931   0.2512   1.5458   0.2435   12.331   1.0185   12.156   1.0015 0.1751766 1.428385 
1 1 1   25    6   57 f   4.5064   1.2269   0.1825   0.1569   0.1075   0.2075   0.2826   0.2396   3.9762   1.6311   5.0367   1.8333 -1.060493 2.453877 
1 1 1   25    6   58 o   8.8629   0.8785   0.8889   0.1466   1.0574   0.2001   0.6938   0.2153   9.9719   1.0034   7.7540   1.4423 2.217990 1.756948 
1 1 1   25    6   59 o   5.5068   1.0982   0.3744   0.1256   0.3951   0.1611   0.3423   0.2005   5.7706   1.4069   5.2430   1.6867 0.5276237 2.196427 
1 1 1   25    6   60 o   2.6365   0.8588  -0.0769   0.1069  -0.0102   0.1469  -0.1519   0.1558   2.8501   1.2694   2.4229   1.1570 0.4271204 1.717610 
1 1 1   25    6   61 o   3.2763   0.9387   0.0957   0.0959   0.0681   0.1324   0.1261   0.1392   3.0784   1.2866   3.4742   1.3673 -0.3958471 1.877451 
1 1 1   25    6   62 o   2.7373   0.8373   0.0207   0.0853  -0.0217   0.1195   0.0646   0.1218   2.4938   1.1265   2.9808   1.2389 -0.4869924 1.674504 
1 1 1   25    6   63 o   2.7712   0.8041   0.0550   0.0715   0.0433   0.1023   0.0663   0.1000   2.6988   1.1294   2.8437   1.1450 -0.1449044 1.608246 
1 1 1   25    6   64 o   4.7231   0.6671   0.2505   0.0617   0.1894   0.0844   0.3207   0.0904   4.0132   1.0428   5.4330   0.8324 -1.419740 1.334257 
1 1 1   25    6   65 o   3.8832   0.7013   0.1763   0.0583   0.2552   0.0823   0.0968   0.0826   4.7603   0.8971   3.0061   1.0781 1.754213 1.402514 
1 1 1   25    6   66 o   2.9199   0.7304   0.0896   0.0535   0.0719   0.0730   0.1102   0.0787   2.7082   1.0080   3.1316   1.0574 -0.4233289 1.460870 
1 1 1   25    6   67 o   2.6034   0.7107   0.0570   0.0529   0.0348   0.0718   0.0833   0.0782   2.3540   0.9616   2.8528   1.0467 -0.4988019 1.421339 
1 1 1   25    6   68 o   2.6029   0.6932   0.0611   0.0488   0.0828   0.0757   0.0457   0.0637   2.8341   1.0308   2.3717   0.9272 0.4623559 1.386474 
1 1 1   25    6   69 o   2.2434   0.6373   0.0245   0.0447   0.0671   0.0686  -0.0069   0.0589   2.6307   0.9778   1.8562   0.8178 0.7744664 1.274686 
1 1 1   25    7    0 o  132.158   1.0522  174.784   3.9322  174.784   3.9322  174.784   3.9322  132.158   1.4881  132.158   1.4881 0.000000 0.000000 
1 1 1   25    7    1 o   99.055   0.9730   98.173   1.9277   98.711   2.7349   97.643   2.7175   99.325   1.3768   98.786   1.3754 0.5387192 1.946094 
1 1 1   25    7    2 o  181.268   1.1002  328.824   3.9886  328.656   5.6343  328.992   5.6472  181.222   1.5545  181.314   1.5573 -0.9226990E-01 2.200405 
1 1 1   25    7    3 o   86.168   1.1545   74.149   1.9800   72.736   2.6605   75.903   2.9643   85.253   1.5603   87.084   1.7020 -1.830467 2.308975 
1 1 1   25    7    4 o  161.261   1.0338  260.223   3.3341  259.905   4.6956  260.546   4.7348  161.162   1.4568  161.360   1.4672 -0.1979218 2.067564 
1 1 1   25    7    5 o  145.814   0.9965  212.578   2.9041  208.224   4.0212  217.324   4.1985  144.255   1.3938  147.372   1.4245 -3.116714 1.992908 
1 1 1   25    7    6 o   97.738   0.9552   95.568   1.8669   98.100   2.6570   93.099   2.6238   99.017   1.3417   96.459   1.3601 2.557571 1.910464 
1 1 1   25    7    7 o   92.539   0.9526   85.639   1.7617   84.549   2.4373   86.831   2.5494   91.924   1.3257   93.155   1.3684 -1.230339 1.905250 
1 1 1   25    7    8 o   82.678   0.9860   68.393   1.6298   71.112   2.3199   65.743   2.2902   84.301   1.3760   81.055   1.4128 3.246185 1.972085 
1 1 1   25    7    9 o  214.342   1.2598  459.983   5.3819  459.214   7.9431  460.635   7.3177  214.167   1.8544  214.518   1.7056 -0.3505707 2.519526 
1 1 1   25    7   10 o   64.103   1.0744   41.115   1.3769   42.785   1.9628   39.498   1.9319   65.384   1.5009   62.821   1.5376 2.563488 2.148766 
1 1 1   25    7   11 o   87.554   0.9738   76.665   1.7010   77.336   2.4996   76.086   2.3214   87.908   1.4217   87.199   1.3311 0.7089767 1.947579 
1 1 1   25    7   12 o   81.712   1.0303   66.810   1.6836   65.749   2.3618   67.905   2.4005   81.053   1.4570   82.371   1.4571 -1.318481 2.060587 
1 1 1   25    7   13 o  196.243   1.1203  385.292   4.3946  379.780   6.0951  391.260   6.3421  194.784   1.5646  197.701   1.6040 -2.917023 2.240660 
1 1 1   25    7   14 o  123.697   1.0017  153.123   2.4773  152.586   3.4584  153.690   3.5503  123.475   1.4004  123.919   1.4325 -0.4434891 2.003334 
1 1 1   25    7   15 o  121.254   0.9510  147.175   2.3055  149.385   3.2407  144.910   3.2807  122.177   1.3262  120.330   1.3632 1.846565 1.901909 
1 1 1   25    7   16 o   63.084   1.0424   39.777   1.3141   41.879   1.8980   37.840   1.8214   64.683   1.4671   61.485   1.4811 3.198811 2.084770 
1 1 1   25    7   17 o   50.992   1.1482   26.025   1.1705   27.079   1.6699   25.007   1.6411   52.007   1.6055   49.977   1.6418 2.029934 2.296338 
1 1 1   25    7   18 o   51.697   1.1497   26.764   1.1886   27.073   1.6727   26.449   1.6891   52.000   1.6084   51.395   1.6433 0.6043930 2.299433 
1 1 1   25    7   19 o   35.859   1.5081   12.893   1.0809   13.439   1.5309   12.349   1.5264   36.619   2.0903   35.100   2.1744 1.518993 3.016207 
1 1 1   25    7   20 f   79.055   0.9949   62.492   1.5714   64.056   2.2859   61.090   2.1637   79.991   1.4289   78.120   1.3848 1.871140 1.989845 
1 1 1   25    7   21 o  159.035   1.0256  253.179   3.2578  254.182   4.7341  252.277   4.4900  159.329   1.4856  158.741   1.4143 0.5887909 2.051142 
1 1 1   25    7   22 o   30.824   1.5334   9.5297   0.9443   9.5595   1.3073   9.4973   1.3656   30.876   2.1170   30.772   2.2190 0.1047516 3.066845 
1 1 1   25    7   23 o  120.807   0.8994  145.923   2.1706  142.713   2.9867  149.516   3.1600  119.403   1.2507  122.211   1.2928 -2.808372 1.798784 
1 1 1   25    7   24 o   67.152   0.8719   45.160   1.1703   47.046   1.6553   43.275   1.6547   68.556   1.2073   65.748   1.2584 2.807854 1.743826 
1 1 1   25    7   25 o   28.398   1.5181   8.0907   0.8609   7.4911   1.2052   8.7153   1.2301   27.321   2.2056   29.475   2.0867 -2.153362 3.036247 
1 1 1   25    7   26 o  106.297   0.8466  113.059   1.7991  115.241   2.5876  111.017   2.5031  107.288   1.2059  105.306   1.1885 1.982727 1.693134 
1 1 1   25    7   27 o   50.858   0.9401   25.899   0.9560   25.636   1.3359   26.175   1.3687   50.594   1.3202   51.122   1.3387 -0.5280685 1.880201 
1 1 1   25    7   28 o   83.626   0.7830   70.048   1.3084   69.119   1.8831   70.914   1.8193   83.088   1.1332   84.164   1.0808 -1.076302 1.565953 
1 1 1   25    7   29 o   46.248   0.9282   21.434   0.8582   21.133   1.2269   21.722   1.2009   45.929   1.3357   46.567   1.2894 -0.6382713 1.856492 
1 1 1   25    7   30 o   22.852   1.6109   5.2118   0.7276   4.1851   0.9860   6.4395   1.0782   20.391   2.4176   25.313   2.1297 -4.921154 3.221833 
1 1 1   25    7   31 o   29.922   1.2404   8.9929   0.7416   9.1848   1.0338   8.7895   1.0645   30.254   1.7085   29.590   1.7987 0.6637955 2.480786 
1 1 1   25    7   32 o   75.180   0.7251   56.473   1.0875   54.974   1.4775   58.245   1.6064   74.097   0.9970   76.264   1.0532 -2.166939 1.450246 
1 1 1   25    7   33 o   10.257   2.4794   0.9685   0.6170   0.7230   0.8596   1.2294   0.8862   9.4254   3.4684   11.088   3.5439 -1.663014 4.958773 
1 1 1   25    7   34 o   51.811   0.7244   26.881   0.7501   26.664   1.0386   27.117   1.0844   51.594   1.0065   52.027   1.0421 -0.4328804 1.448821 
1 1 1   25    7   35 o   44.890   0.7209   20.187   0.6472   20.488   0.9202   19.891   0.9105   45.222   1.0174   44.558   1.0216 0.6641197 1.441857 
1 1 1   25    7   36 o   7.9983   2.2072   0.3963   0.5126   0.2740   0.7222   0.5205   0.7278   7.6257   3.0740   8.3709   3.1682 -0.7451677 4.414357 
1 1 1   25    7   37 o   27.911   0.9447   7.8228   0.5273   7.8395   0.7513   7.8066   0.7402   27.939   1.3445   27.882   1.3274 0.5711555E-01 1.889378 
1 1 1   25    7   38 o   41.745   0.6670   17.444   0.5565   18.304   0.8043   16.654   0.7707   42.731   0.9411   40.760   0.9455 1.971542 1.334015 
1 1 1   25    7   39 o   39.047   0.6687   15.266   0.5218   15.884   0.7560   14.703   0.7212   39.801   0.9498   38.293   0.9416 1.507874 1.337424 
1 1 1   25    7   40 f   40.974   0.6403   16.840   0.5236   16.747   0.7646   16.923   0.7185   40.863   0.9355   41.085   0.8744 -0.2218285 1.280560 
1 1 1   25    7   41 o   7.6181   2.0094   0.4691   0.4105   0.4508   0.5836   0.4871   0.5775   7.5644   2.8436   7.6718   2.8397 -0.1074133 4.018717 
1 1 1   25    7   42 o   41.306   0.5655   17.113   0.4671   17.395   0.6649   16.838   0.6564   41.643   0.7983   40.970   0.8011 0.6731110 1.130950 
1 1 1   25    7   43 o   21.928   0.8601   4.8617   0.3748   4.9807   0.5057   4.7168   0.5581   22.237   1.1371   21.618   1.2909 0.6195717 1.720279 
1 1 1   25    7   44 f   12.310   1.3284   1.5515   0.3267   1.5600   0.4525   1.5423   0.4722   12.352   1.8318   12.267   1.9244 0.8409023E-01 2.656880 
1 1 1   25    7   45 o   23.949   0.6705   5.7728   0.3210   5.6773   0.4465   5.8750   0.4619   23.745   0.9402   24.152   0.9562 -0.4070835 1.340987 
1 1 1   25    7   46 o   17.202   0.9465   2.9834   0.3242   3.3827   0.4815   2.6520   0.4386   18.251   1.3190   16.153   1.3578 2.098206 1.892988 
1 1 1   25    7   47 o   4.6662   1.4951  -0.2363   0.3050  -0.4043   0.4282  -0.0631   0.4346   4.2429   1.9898   5.0895   2.2319 -0.8465667 2.990112 
1 1 1   25    7   48 o   19.516   0.6564   3.8142   0.2543   3.5693   0.3356   4.1444   0.3896   18.796   0.8927   20.237   0.9626 -1.441027 1.312826 
1 1 1   25    7   49 o   12.103   0.9116   1.5171   0.2180   1.6618   0.2964   1.3469   0.3216   12.765   1.1611   11.441   1.4055 1.324459 1.823127 
1 1 1   25    7   50 o   25.830   0.5288   6.7608   0.2617   6.6512   0.4359   6.8226   0.3273   25.629   0.8503   26.031   0.6287 -0.4014664 1.057536 
1 1 1   25    7   51 o   12.101   0.9224   1.5263   0.2211   1.4003   0.3268   1.6327   0.3004   11.604   1.4080   12.598   1.1921 -0.9946871 1.844881 
1 1 1   25    7   52 o   13.740   0.6529   1.9234   0.1769   1.9559   0.2751   1.9005   0.2309   13.815   0.9956   13.664   0.8449 0.1507673 1.305764 
1 1 1   25    7   53 o   13.742   0.5690   1.9271   0.1549   1.9219   0.2356   1.9311   0.2056   13.706   0.8594   13.777   0.7462 -0.7137680E-01 1.138087 
1 1 1   25    7   54 o   7.5134   0.9370   0.6110   0.1371   0.5532   0.1950   0.6676   0.1930   7.0698   1.4288   7.9570   1.2126 -0.8871613 1.874009 
1 1 1   25    7   55 o   5.3606   1.2348   0.3091   0.1644   0.4914   0.2334   0.1294   0.2317   6.4544   1.7600   4.2668   1.7325 2.187561 2.469665 
1 1 1   25    7   56 o   3.9618   1.1551   0.1000   0.1486   0.0738   0.2123   0.1253   0.2082   3.8499   1.6200   4.0737   1.6470 -0.2237871 2.310135 
1 1 1   25    7   57 o   11.825   0.5653   1.4543   0.1335   1.5481   0.1896   1.3620   0.1881   12.217   0.7760   11.434   0.8224 0.7830439 1.130692 
1 1 1   25    7   58 o   9.5133   0.6116   0.9529   0.1163   0.9157   0.1613   0.9932   0.1678   9.3199   0.8654   9.7066   0.8644 -0.3866682 1.223162 
1 1 1   25    7   59 o   5.1503   1.0326   0.3295   0.1113   0.3143   0.1643   0.3424   0.1513   5.0095   1.5131   5.2911   1.4055 -0.2815218 2.065166 
1 1 1   25    7   60 o   3.6919   0.9712   0.1460   0.0978   0.2215   0.1464   0.0853   0.1314   4.1949   1.4422   3.1889   1.3012 1.006035 1.942415 
1 1 1   25    7   61 o   3.6051   0.9344   0.1504   0.0896   0.1111   0.1313   0.1847   0.1226   3.3331   1.3229   3.8770   1.3200 -0.5438883 1.868815 
1 1 1   25    7   62 o   3.1391   0.8785   0.0874   0.0833   0.1364   0.1208   0.0431   0.1150   3.4793   1.2966   2.7990   1.1856 0.6803174 1.756928 
1 1 1   25    7   63 o   3.8031   0.8008   0.1676   0.0744   0.0539   0.1075   0.2723   0.1031   2.8113   1.1659   4.7949   1.0981 -1.983615 1.601598 
1 1 1   25    7   64 o   4.1015   0.7837   0.1963   0.0677   0.2713   0.1007   0.1344   0.0915   4.8004   1.0757   3.4027   1.1402 1.397689 1.567492 
1 1 1   25    7   65 o   5.4393   0.5606   0.3347   0.0563   0.3852   0.0735   0.2632   0.0875   6.0692   0.6058   4.8094   0.9434 1.259823 1.121116 
1 1 1   25    7   66 o   2.8818   0.7195   0.0820   0.0536   0.0413   0.0731   0.1292   0.0788   2.4229   0.9776   3.3407   1.0559 -0.9178014 1.438963 
1 1 1   25    7   67 o   3.2791   0.6433   0.1242   0.0468   0.1731   0.0636   0.0665   0.0690   3.9306   0.8338   2.6275   0.9798 1.303159 1.286591 
1 1 1   25    7   68 o   3.9643   0.5140   0.1716   0.0393   0.1817   0.0524   0.1586   0.0595   4.1607   0.6299   3.7679   0.8124 0.3927326 1.027981 
1 1 1   25    7   69 o   2.1086   0.6187   0.0102   0.0441  -0.0227   0.0586   0.0534   0.0671   1.7393   0.7870   2.4778   0.9550 -0.7385751 1.237497 
1 1 1   25    8    0 o  152.285   1.2066  232.116   5.1957  232.116   5.1957  232.116   5.1957  152.285   1.7064  152.285   1.7064 0.000000 0.000000 
1 1 1   25    8    1 o   11.543   3.3573   0.3964   1.2305   0.2519   1.5989   0.6062   1.9271   10.780   4.4855   12.305   4.9965 -1.525451 6.714510 
1 1 1   25    8    2 o   21.323   2.7639   4.7127   1.1352   4.8717   1.6243   4.5608   1.5873   21.684   3.8862   20.961   3.9313 0.7230911 5.527879 
1 1 1   25    8    3 o  146.412   1.0340  214.326   3.0107  212.650   4.0414  216.417   4.5132  145.775   1.3862  147.048   1.5346 -1.273880 2.067978 
1 1 1   25    8    4 o  115.831   0.9304  134.244   2.1554  133.159   3.0327  135.352   3.0639  115.358   1.3145  116.304   1.3172 -0.9460907 1.860874 
1 1 1   25    8    5 o   90.663   1.0346   82.276   1.8755   82.965   2.6311   81.564   2.6741   91.050   1.4449   90.276   1.4811 0.7734299 2.069134 
1 1 1   25    8    6 o  149.452   0.9836  223.519   2.9400  222.872   4.1420  224.175   4.1738  149.235   1.3877  149.669   1.3943 -0.4348602 1.967229 
1 1 1   25    8    7 o   50.506   1.2519   25.548   1.2639   26.531   1.7888   24.568   1.7862   51.478   1.7374   49.535   1.8030 1.943062 2.503838 
1 1 1   25    8    8 o  244.908   1.3164  600.424   6.4460  592.955   8.9821  608.356   9.2561  243.341   1.8456  246.475   1.8777 -3.133987 2.632853 
1 1 1   25    8    9 o  128.749   0.9687  165.596   2.4819  168.750   3.7164  163.058   3.3346  129.849   1.4310  127.649   1.3061 2.199677 1.937491 
1 1 1   25    8   10 o   40.576   1.4293   16.481   1.1583   16.691   1.6876   16.295   1.5927   40.818   2.0672   40.334   1.9744 0.4843178 2.858591 
1 1 1   25    8   11 o   68.131   1.1277   46.360   1.5220   45.698   2.0117   47.246   2.3277   67.568   1.4887   68.693   1.6942 -1.125084 2.255338 
1 1 1   25    8   12 o  116.363   0.9714  135.468   2.2599  140.592   3.2261  130.531   3.1667  118.523   1.3609  114.202   1.3864 4.321495 1.942770 
1 1 1   25    8   13 o   74.013   1.0046   54.677   1.4826   52.976   2.0084   56.714   2.1980   72.753   1.3803   75.273   1.4600 -2.519394 2.009171 
1 1 1   25    8   14 o  100.610   0.8891  101.214   1.7816  100.387   2.4078  102.213   2.6485  100.160   1.2020  101.060   1.3104 -0.9004288 1.778149 
1 1 1   25    8   15 o   77.446   0.8863   60.027   1.3726   60.212   1.9243   59.835   1.9584   77.568   1.2404   77.323   1.2664 0.2442856 1.772655 
1 1 1   25    8   16 o   53.436   1.0801   28.590   1.1542   28.689   1.6201   28.488   1.6447   53.531   1.5132   53.342   1.5417 0.1894569 2.160233 
1 1 1   25    8   17 o   71.351   0.9689   50.941   1.3751   51.155   2.0567   50.768   1.8492   71.483   1.4386   71.220   1.2983 0.2631836 1.937790 
1 1 1   25    8   18 o  131.031   0.9635  171.877   2.5248  172.344   3.5531  171.401   3.5882  131.212   1.3540  130.850   1.3711 0.3615112 1.926959 
1 1 1   25    8   19 o   56.564   1.1132   32.046   1.2572   31.976   1.8310   32.108   1.7293   56.503   1.6203   56.625   1.5270 -0.1216431 2.226414 
1 1 1   25    8   20 o   58.073   1.1655   33.807   1.3519   33.225   1.9533   34.343   1.8730   57.589   1.6959   58.556   1.5993 -0.9666519 2.331034 
1 1 1   25    8   21 o  104.606   0.9845  109.534   2.0581  110.299   2.9722  108.829   2.8527  104.955   1.4160  104.257   1.3681 0.6972733 1.968924 
1 1 1   25    8   22 o   49.233   1.2314   24.167   1.2093   22.509   1.6409   26.139   1.7893   47.394   1.7311   51.072   1.7517 -3.677937 2.462781 
1 1 1   25    8   23 o  103.348   0.9409  106.925   1.9445  105.216   2.7271  108.694   2.7735  102.507   1.3302  104.188   1.3310 -1.680382 1.881750 
1 1 1   25    8   24 o  106.270   0.9192  112.897   1.9425  114.804   2.9181  111.380   2.6031  107.067   1.3627  105.473   1.2340 1.594788 1.838426 
1 1 1   25    8   25 o   61.399   0.9086   37.880   1.1084   36.527   1.6487   38.995   1.4972   60.389   1.3650   62.408   1.1995 -2.018326 1.817179 
1 1 1   25    8   26 o   24.087   1.6535   5.8603   0.7921   6.2068   1.0863   5.4669   1.1575   24.858   2.1849   23.315   2.4824 1.543589 3.306982 
1 1 1   25    8   27 o   46.118   0.9912   21.254   0.9112   20.656   1.2319   21.975   1.3540   45.407   1.3565   46.828   1.4458 -1.421268 1.982476 
1 1 1   25    8   28 o   54.322   0.8462   29.553   0.9172   29.521   1.2554   29.589   1.3434   54.294   1.1561   54.351   1.2359 -0.5696869E-01 1.692333 
1 1 1   25    8   29 o   34.960   1.0905   12.234   0.7603   11.981   1.0324   12.535   1.1240   34.569   1.4932   35.352   1.5897 -0.7835960 2.181005 
1 1 1   25    8   30 o   32.263   1.0765   10.469   0.6925   9.6430   0.9879   11.267   0.9710   31.004   1.5931   33.522   1.4483 -2.518063 2.153048 
1 1 1   25    8   31 o   46.113   0.7998   21.321   0.7369   20.311   1.0457   22.317   1.0386   45.025   1.1612   47.201   1.1002 -2.175743 1.599686 
1 1 1   25    8   32 o   18.651   1.5691   3.5060   0.5853   3.4474   0.8260   3.5651   0.8293   18.494   2.2333   18.809   2.2047 -0.3148499 3.138160 
1 1 1   25    8   33 o   28.885   1.0488   8.3209   0.6039   7.6627   0.8158   9.1189   0.8983   27.630   1.4763   30.140   1.4903 -2.510229 2.097679 
1 1 1   25    8   34 o   26.760   1.0613   7.2255   0.5649   8.0077   0.7927   6.4185   0.8051   28.246   1.4032   25.275   1.5928 2.971123 2.122673 
1 1 1   25    8   35 f   9.1810   2.2482   0.7715   0.5059   0.6267   0.7020   0.9281   0.7296   8.6238   3.1381   9.7381   3.2203 -1.114247 4.496436 
1 1 1   25    8   36 o   36.061   0.7521   13.025   0.5420   12.675   0.7481   13.412   0.7862   35.552   1.0521   36.569   1.0749 -1.017288 1.504145 
1 1 1   25    8   37 f   22.810   1.0408   5.2346   0.4745   4.9797   0.6663   5.4968   0.6759   22.244   1.4978   23.375   1.4457 -1.131300 2.081683 
1 1 1   25    8   38 o   35.151   0.6983   12.399   0.4905   11.818   0.6930   12.983   0.6945   34.323   1.0096   35.980   0.9650 -1.657719 1.396606 
1 1 1   25    8   39 o   46.285   0.5697   21.455   0.5272   22.094   0.7593   20.861   0.7325   46.949   0.8086   45.621   0.8028 1.327999 1.139420 
1 1 1   25    8   40 o   25.899   0.9218   6.7398   0.4607   6.8272   0.7607   6.6892   0.5789   26.007   1.4626   25.792   1.1222 0.2146721 1.843519 
1 1 1   25    8   41 o   35.467   0.6201   12.634   0.4396   12.413   0.6290   12.845   0.6148   35.161   0.8944   35.774   0.8592 -0.6130905 1.240248 
1 1 1   25    8   42 o   29.218   0.6513   8.5765   0.3805   8.2523   0.5334   8.9122   0.5429   28.655   0.9308   29.782   0.9114 -1.126770 1.302666 
1 1 1   25    8   43 o   8.1129   1.8347   0.6861   0.3373   0.7645   0.4376   0.5714   0.5294   8.4659   2.4466   7.7599   2.7348 0.7060680 3.669486 
1 1 1   25    8   44 o   10.099   1.5984   1.0965   0.3139   1.0488   0.4253   1.1534   0.4651   9.8668   2.2105   10.331   2.3094 -0.4640532 3.196786 
1 1 1   25    8   45 o   19.788   0.7264   3.9443   0.2868   3.5757   0.3963   4.3498   0.4156   18.815   1.0531   20.762   1.0009 -1.947031 1.452892 
1 1 1   25    8   46 o   34.041   0.4495   11.618   0.3055   11.305   0.4179   11.978   0.4477   33.552   0.6227   34.531   0.6483 -0.9790382 0.8989563 
1 1 1   25    8   47 o   18.108   0.7699   3.3405   0.2772   3.2245   0.4107   3.4375   0.3755   17.802   1.1537   18.415   1.0197 -0.6132774 1.539709 
1 1 1   25    8   48 o   29.821   0.5202   8.9664   0.3101   9.0620   0.4346   8.8673   0.4427   29.986   0.7246   29.655   0.7464 0.3308754 1.040321 
1 1 1   25    8   49 o   6.2009   1.4442   0.3894   0.2102   0.2796   0.2838   0.5231   0.3129   5.4918   1.9955   6.9100   2.0883 -1.418190 2.888410 
1 1 1   25    8   50 o   12.841   0.7255   1.6919   0.1852   1.7754   0.2526   1.5948   0.2723   13.203   0.9565   12.479   1.0910 0.7235222 1.450912 
1 1 1   25    8   51 f   8.2670   1.2516   0.7593   0.2006   0.8133   0.2893   0.7092   0.2784   8.5656   1.7490   7.9684   1.7909 0.5972376 2.503241 
1 1 1   25    8   52 f   17.844   0.5100   3.2659   0.1791   3.0405   0.2731   3.4362   0.2373   17.269   0.7907   18.418   0.6443 -1.148729 1.019983 
1 1 1   25    8   53 o   11.326   0.7117   1.3442   0.1584   1.2445   0.2420   1.4190   0.2095   10.911   1.1089   11.741   0.8923 -0.8297863 1.423355 
1 1 1   25    8   54 f   6.3589   1.1195   0.4636   0.1435   0.3643   0.1988   0.5715   0.2073   5.6193   1.6572   7.0985   1.5056 -1.479281 2.238960 
1 1 1   25    8   55 o   11.465   0.3149   1.3076   0.0597   1.2917   0.0674   1.3656   0.1288   11.339   0.2971   11.592   0.5554 -0.2531834 0.6298954 
1 1 1   25    8   56 o   9.7645   0.6871   1.0084   0.1341   0.9603   0.1885   1.0578   0.1908   9.5185   0.9900   10.010   0.9531 -0.4918375 1.374233 
1 1 1   25    8   57 o   3.6582   1.0379   0.0989   0.1182   0.0336   0.1650   0.1677   0.1694   3.2664   1.4031   4.0500   1.5296 -0.7836571 2.075711 
1 1 1   25    8   58 o   5.7696   0.8657   0.3892   0.0969   0.4305   0.1356   0.3461   0.1385   6.1406   1.1470   5.3986   1.2970 0.7419982 1.731415 
1 1 1   25    8   59 o   3.1150   0.8971   0.0787   0.0881   0.0806   0.1225   0.0766   0.1266   3.1149   1.2618   3.1152   1.2754 -0.2672672E-03 1.794114 
1 1 1   25    8   60 o   8.2873   0.4950   0.7194   0.0806   0.6813   0.1034   0.7782   0.1284   8.0497   0.6425   8.5249   0.7533 -0.4751835 0.9900728 
1 1 1   25    8   61 o   2.7807   0.8088   0.0519   0.0731   0.0212   0.1027   0.0835   0.1042   2.5615   1.1037   2.9999   1.1825 -0.4384513 1.617541 
1 1 1   25    8   62 o   2.4199   0.7383   0.0054   0.0674   0.0520   0.0938  -0.0446   0.0971   2.6907   1.0989   2.1491   0.9862 0.5416353 1.476558 
1 1 1   25    8   63 o   2.5191   0.7332   0.0342   0.0608  -0.0011   0.0847   0.0718   0.0874   2.2385   0.9835   2.7997   1.0876 -0.5611844 1.466338 
1 1 1   25    8   64 o   4.0917   0.6395   0.1866   0.0530   0.1199   0.0723   0.2639   0.0778   3.2333   1.0093   4.9501   0.7857 -1.716838 1.279067 
1 1 1   25    8   65 o   3.6966   0.6436   0.1557   0.0503   0.0831   0.0700   0.2330   0.0723   2.8081   0.9943   4.5851   0.8175 -1.776980 1.287191 
1 1 1   25    8   66 o   2.0018   0.6172  -0.0129   0.0487  -0.0580   0.0690   0.0321   0.0689   1.7041   0.7991   2.2995   0.9409 -0.5953206 1.234480 
1 1 1   25    8   67 o   4.1766   0.6266   0.1967   0.0497   0.1986   0.0800   0.1955   0.0634   4.1435   0.9793   4.2097   0.7820 -0.6620693E-01 1.253236 
1 1 1   25    8   68 o   3.3393   0.6702   0.1278   0.0468   0.1350   0.0672   0.1210   0.0653   3.4263   0.9488   3.2522   0.9469 0.1740937 1.340464 
1 1 1   25    9    0 o   18.698   3.3179   4.1040   1.5160   4.1040   1.5160   4.1040   1.5160   18.698   4.6922   18.698   4.6922 0.000000 0.000000 
1 1 1   25    9    1 o  159.890   1.0011  255.865   3.2012  255.248   4.5205  256.487   4.5338  159.697   1.4153  160.084   1.4161 -0.3868408 2.002110 
1 1 1   25    9    2 o  109.709   0.9519  120.671   2.0792  122.919   2.8245  118.012   3.0718  110.830   1.2743  108.587   1.4145 2.243492 1.903795 
1 1 1   25    9    3 o   84.360   0.9265   71.213   1.5631   71.920   2.2213   70.519   2.2000   84.775   1.3101   83.945   1.3104 0.8299713 1.852976 
1 1 1   25    9    4 o   69.455   0.9969   48.246   1.3838   45.754   1.9308   50.876   1.9841   67.612   1.4279   71.298   1.3914 -3.685593 1.993710 
1 1 1   25    9    5 o  139.070   0.9421  193.549   2.6202  194.269   3.7197  192.840   3.6914  139.326   1.3349  138.813   1.3296 0.5130768 1.884110 
1 1 1   25    9    6 o  123.221   0.9049  151.943   2.2301  151.593   3.1427  152.297   3.1652  123.079   1.2767  123.364   1.2829 -0.2847443 1.809898 
1 1 1   25    9    7 o   82.129   0.9188   67.462   1.5085   66.167   2.0973   68.850   2.1714   81.313   1.2897   82.944   1.3089 -1.631493 1.837543 
1 1 1   25    9    8 o  104.715   0.9086  109.679   1.8969  109.066   2.5783  110.403   2.8008  104.399   1.2348  105.031   1.3333 -0.6318512 1.817272 
1 1 1   25    9    9 o   93.214   0.9297   87.023   1.7263   86.203   2.5511   87.716   2.3446   92.805   1.3745   93.623   1.2522 -0.8181305 1.859311 
1 1 1   25    9   10 o   13.881   3.1579   1.8897   0.9944   1.7548   1.3792   2.0358   1.4352   13.475   4.4275   14.286   4.5040 -0.8113213 6.315783 
1 1 1   25    9   11 o  162.471   0.9846  264.081   3.1977  260.229   4.4393  268.234   4.6099  161.242   1.3766  163.700   1.4080 -2.457870 1.969146 
1 1 1   25    9   12 o   93.219   0.8529   86.959   1.5900   86.820   2.2346   87.102   2.2629   93.143   1.1996   93.294   1.2128 -0.1505890 1.705815 
1 1 1   25    9   13 o   57.579   1.0843   33.503   1.2229   34.863   1.5953   31.566   1.9041   59.017   1.3516   56.141   1.6958 2.875816 2.168569 
1 1 1   25    9   14 o   25.397   1.8163   6.4564   0.9208   5.9279   1.2698   7.0426   1.3372   24.302   2.6126   26.491   2.5238 -2.189791 3.632555 
1 1 1   25    9   15 o   36.185   1.3809   13.117   0.9991   12.690   1.3985   13.562   1.4277   35.584   1.9652   36.787   1.9406 -1.203281 2.761807 
1 1 1   25    9   16 o   54.412   1.0779   29.651   1.1725   30.713   1.6630   28.601   1.6535   55.382   1.5014   53.442   1.5470 1.940197 2.155778 
1 1 1   25    9   17 o   46.504   1.1789   21.669   1.0941   23.570   1.5619   19.837   1.5331   48.510   1.6099   44.498   1.7227 4.012070 2.357817 
1 1 1   25    9   18 o   65.501   0.9682   42.924   1.2679   44.705   1.8192   41.242   1.7680   66.822   1.3612   64.180   1.3773 2.641357 1.936484 
1 1 1   25    9   19 o   84.375   0.9936   71.255   1.6761   68.947   2.3450   73.666   2.3967   82.978   1.4130   85.772   1.3971 -2.794128 1.987108 
1 1 1   25    9   20 o   61.149   0.9981   37.443   1.2193   37.511   1.7663   37.382   1.6853   61.200   1.4431   61.099   1.3792 0.1015892 1.996135 
1 1 1   25    9   21 o   87.245   0.9612   76.221   1.6766   76.093   2.3401   76.356   2.4035   87.171   1.3422   87.319   1.3763 -0.1473770 1.922412 
1 1 1   25    9   22 o   90.755   0.9102   82.487   1.6320   82.545   2.1475   82.409   2.5108   90.802   1.1825   90.708   1.3840 0.9429169E-01 1.820366 
1 1 1   25    9   23 o   19.442   2.4841   3.8877   0.9449   4.0345   1.3211   3.7339   1.3520   19.991   3.3043   18.894   3.7102 1.096478 4.968253 
1 1 1   25    9   24 o  102.702   0.8878  105.673   1.8223  106.784   2.5378  104.490   2.6185  103.262   1.2288  102.141   1.2818 1.121651 1.775655 
1 1 1   25    9   25 o   65.072   0.9137   42.336   1.1870   41.157   1.6222   43.694   1.7416   64.101   1.2654   66.043   1.3185 -1.941849 1.827477 
1 1 1   25    9   26 o   43.201   0.9015   18.716   0.7781   19.357   1.0891   18.048   1.1120   43.960   1.2388   42.443   1.3100 1.517021 1.802960 
1 1 1   25    9   27 o   59.180   0.7364   35.058   0.8714   34.559   1.2198   35.577   1.2453   58.750   1.0381   59.609   1.0446 -0.8587952 1.472710 
1 1 1   25    9   28 o   16.036   2.0370   2.6490   0.6374   2.8490   0.8931   2.4413   0.9100   16.805   2.6573   15.267   3.0880 1.537943 4.073949 
1 1 1   25    9   29 o   23.892   1.3312   5.7445   0.6351   6.0553   0.8926   5.4257   0.9039   24.552   1.8178   23.233   1.9453 1.318895 2.662470 
1 1 1   25    9   30 o   22.401   1.3845   5.0463   0.6197   5.3555   0.8852   4.7492   0.8678   23.076   1.9179   21.725   1.9971 1.350622 2.768918 
1 1 1   25    9   31 o   39.167   0.8440   15.373   0.6606   15.503   0.9542   15.252   0.9156   39.326   1.2132   39.009   1.1736 0.3163452 1.687924 
1 1 1   25    9   32 o   9.4721   2.3076   0.8258   0.5331   0.6722   0.7469   0.9852   0.7610   8.9236   3.2380   10.021   3.2888 -1.096923 4.615245 
1 1 1   25    9   33 o   34.030   0.8455   11.614   0.5754   11.565   0.8118   11.663   0.8157   33.958   1.1953   34.101   1.1960 -0.1430626 1.690904 
1 1 1   25    9   34 o   34.843   0.8585   12.218   0.5919   12.435   0.7861   11.934   0.8995   35.211   1.1163   34.475   1.3045 0.7357254 1.716933 
1 1 1   25    9   35 o   25.647   0.9864   6.6364   0.5041   7.1427   0.7036   6.1025   0.7225   26.663   1.3194   24.631   1.4667 2.031359 1.972822 
1 1 1   25    9   36 o   28.988   0.8338   8.4599   0.4821   9.0453   0.6751   7.8511   0.6885   30.019   1.1245   27.957   1.2314 2.062122 1.667601 
1 1 1   25    9   37 o   28.107   0.7912   7.9327   0.4445   7.9494   0.6195   7.9149   0.6382   28.139   1.1008   28.075   1.1366 0.6462479E-01 1.582329 
1 1 1   25    9   38 o   25.164   0.8328   6.3477   0.4184   5.9127   0.5752   6.8367   0.6099   24.250   1.1859   26.078   1.1694 -1.827997 1.665510 
1 1 1   25    9   39 o   8.6393   2.0052   0.7109   0.4070   1.0169   0.6104   0.4659   0.5462   9.8066   2.9074   7.4721   2.7624 2.334512 4.010432 
1 1 1   25    9   40 o   15.223   1.2069   2.3555   0.3664   2.1450   0.5160   2.5696   0.5204   14.526   1.7761   15.919   1.6346 -1.392542 2.413802 
1 1 1   25    9   41 o   48.626   0.4933   23.717   0.4790   23.691   0.6970   23.741   0.6593   48.597   0.7171   48.656   0.6775 -0.5973816E-01 0.9865401 
1 1 1   25    9   42 o   7.5647   1.7130   0.4089   0.3294  -0.0319   0.4239   1.0813   0.5235   5.1570   2.2326   9.9724   2.5988 -4.815429 3.426087 
1 1 1   25    9   43 o   24.498   0.6362   6.0431   0.3113   6.0763   0.4307   6.0069   0.4506   24.572   0.8763   24.423   0.9226 0.1490364 1.272406 
1 1 1   25    9   44 o   21.510   0.6977   4.6604   0.2973   4.6057   0.3933   4.7333   0.4542   21.376   0.9200   21.644   1.0493 -0.2684708 1.395489 
1 1 1   25    9   45 o   17.567   0.7189   3.1212   0.2523   3.0997   0.3473   3.1453   0.3670   17.508   0.9918   17.626   1.0411 -0.1182613 1.437886 
1 1 1   25    9   46 o   22.101   0.5613   4.9270   0.2478   4.9552   0.3437   4.8963   0.3577   22.171   0.7751   22.030   0.8119 0.1408081 1.122502 
1 1 1   25    9   47 o   17.309   0.6442   3.0330   0.2226   3.0196   0.3059   3.0480   0.3247   17.275   0.8853   17.343   0.9361 -0.6893158E-01 1.288443 
1 1 1   25    9   48 o   10.013   1.2214   1.0835   0.2355   0.9618   0.3490   1.1853   0.3191   9.3506   1.9320   10.676   1.4947 -1.325065 2.442734 
1 1 1   25    9   49 o   9.8417   1.1530   1.0555   0.2167   0.8493   0.3162   1.2380   0.2976   8.7634   1.8603   10.920   1.3625 -2.156442 2.305926 
1 1 1   25    9   50 o   11.117   0.9003   1.2697   0.1979   1.0341   0.2650   1.5670   0.2977   9.9454   1.3321   12.289   1.2114 -2.343506 1.800509 
1 1 1   25    9   51 o   14.160   0.7083   2.0681   0.2005   1.9828   0.2813   2.1562   0.2859   13.858   1.0149   14.463   0.9884 -0.6047392 1.416633 
1 1 1   25    9   52 o   17.180   0.5001   3.0176   0.1700   2.9228   0.2577   3.0906   0.2261   16.915   0.7619   17.445   0.6482 -0.5298538 1.000294 
1 1 1   25    9   53 o   11.104   0.6480   1.2832   0.1432   1.2314   0.2102   1.3282   0.1957   10.871   0.9670   11.337   0.8630 -0.4657640 1.296058 
1 1 1   25    9   54 f   10.705   0.5739   1.1883   0.1224   1.1520   0.1794   1.2199   0.1673   10.533   0.8518   10.876   0.7691 -0.3434505 1.147702 
1 1 1   25    9   55 o   15.019   0.3215   2.2812   0.0953   2.2661   0.1249   2.3023   0.1475   14.974   0.4169   15.064   0.4896 -0.8909321E-01 0.6430799 
1 1 1   25    9   56 o   6.3054   0.9722   0.4645   0.1194   0.5173   0.1687   0.4115   0.1691   6.7202   1.3016   5.8906   1.4446 0.8296776 1.944473 
1 1 1   25    9   57 o   6.7349   0.7290   0.4956   0.0980   0.4532   0.1364   0.5409   0.1408   6.4196   1.0622   7.0503   0.9988 -0.6306834 1.458047 
1 1 1   25    9   58 o   6.5186   0.7409   0.4911   0.0915   0.3934   0.1347   0.5748   0.1247   5.7463   1.2101   7.2910   0.8553 -1.544737 1.481796 
1 1 1   25    9   59 o   2.5421   0.8035  -0.0098   0.0835  -0.0270   0.1170   0.0081   0.1193   2.4446   1.1088   2.6397   1.1632 -0.1951330 1.607004 
1 1 1   25    9   60 o   2.8415   0.7896   0.0328   0.0755  -0.0819   0.1055   0.1532   0.1080   2.0860   0.9801   3.5971   1.2384 -1.511035 1.579283 
1 1 1   25    9   61 o   3.4884   0.8178   0.1426   0.0665   0.1376   0.0933   0.1478   0.0949   3.4372   1.1518   3.5396   1.1611 -0.1024358 1.635505 
1 1 1   25    9   62 o   2.9581   0.7821   0.0891   0.0623   0.0871   0.0891   0.0909   0.0871   2.9459   1.1103   2.9702   1.1019 -0.2431250E-01 1.564241 
1 1 1   25    9   63 o   5.4658   0.4783   0.3163   0.0522   0.3391   0.0735   0.2932   0.0740   5.6768   0.6471   5.2548   0.7046 0.4219766 0.9566334 
1 1 1   25    9   64 o   2.4692   0.7142   0.0383   0.0566   0.0578   0.0789   0.0177   0.0811   2.6172   1.0299   2.3212   0.9899 0.2960091 1.428497 
1 1 1   25    9   65 o   3.9500   0.5915   0.1733   0.0470   0.0983   0.0645   0.2580   0.0686   2.9670   0.9571   4.9331   0.6955 -1.966117 1.183092 
1 1 1   25    9   66 o   2.5943   0.6864   0.0622   0.0488   0.0405   0.0689   0.0841   0.0691   2.3740   0.9525   2.8145   0.9887 -0.4404631 1.372856 
1 1 1   25    9   67 o   2.3987   0.6331   0.0530   0.0409   0.0462   0.0571   0.0601   0.0586   2.3141   0.8838   2.4833   0.9066 -0.1692705 1.266102 
1 1 1   25   10    0 o  141.291   0.9676  199.777   3.8660  199.777   3.8660  199.777   3.8660  141.291   1.3684  141.291   1.3684 0.000000 0.000000 
1 1 1   25   10    1 o  143.798   0.9411  206.949   2.7064  208.107   3.8381  205.804   3.8169  144.198   1.3308  143.398   1.3309 0.8002930 1.882125 
1 1 1   25   10    2 o  110.412   0.9455  121.961   2.0660  121.653   2.7296  122.373   3.1611  110.256   1.2378  110.568   1.4295 -0.3119431 1.890952 
1 1 1   25   10    3 o   74.481   0.9368   55.471   1.3948   53.875   1.9358   57.194   2.0115   73.369   1.3192   75.594   1.3304 -2.225502 1.873600 
1 1 1   25   10    4 o  115.252   0.8807  132.930   2.0300  133.202   2.8763  132.660   2.8655  115.369   1.2466  115.134   1.2444 0.2351913 1.761400 
1 1 1   25   10    5 o   46.278   1.3458   21.516   1.2420   20.058   1.7802   22.900   1.7337   44.742   1.9894   47.814   1.8129 -3.072456 2.691529 
1 1 1   25   10    6 o   81.122   0.9385   65.801   1.5200   64.788   2.0824   66.955   2.2239   80.457   1.2941   81.788   1.3595 -1.330620 1.876993 
1 1 1   25   10    7 o   9.0153   2.7995  -0.3501   0.9697  -0.3262   1.3753  -0.3738   1.3675   9.0661   3.9731   8.9645   3.9450 0.1015406 5.599018 
1 1 1   25   10    8 o   25.160   1.8967   6.3635   0.9530   6.6435   1.3342   6.0718   1.3617   25.729   2.5929   24.591   2.7688 1.137953 3.793313 
1 1 1   25   10    9 o   66.557   0.9818   44.585   1.2954   42.302   1.9362   46.436   1.7431   65.000   1.4894   68.113   1.2796 -3.113045 1.963527 
1 1 1   25   10   10 o   71.116   0.9447   50.619   1.3429   50.833   1.9330   50.419   1.8670   71.260   1.3563   70.972   1.3153 0.2887268 1.889366 
1 1 1   25   10   11 o   37.697   1.3695   14.257   1.0289   12.782   1.4435   15.781   1.4670   35.709   2.0212   39.685   1.8484 -3.976540 2.738923 
1 1 1   25   10   12 o   15.162   2.8806   2.3797   0.9512   3.5078   1.3262   1.1848   1.3649   18.322   3.7486   12.002   4.3750 6.320331 5.761296 
1 1 1   25   10   13 o   49.395   1.2572   24.398   1.2255   24.153   1.6037   24.741   1.9000   49.105   1.6329   49.684   1.9121 -0.5789146 2.514462 
1 1 1   25   10   14 o   65.503   0.9972   42.931   1.3056   40.764   1.8225   45.214   1.8711   63.806   1.4282   67.200   1.3922 -3.393974 1.994489 
1 1 1   25   10   15 o   48.281   1.2783   23.111   1.2240   25.241   1.8838   21.555   1.6103   50.182   1.8770   46.381   1.7359 3.801163 2.556642 
1 1 1   25   10   16 o   70.819   0.9648   50.341   1.3616   51.924   1.8664   48.540   1.9908   72.016   1.2958   69.622   1.4297 2.394699 1.929562 
1 1 1   25   10   17 o  114.048   0.9285  130.310   2.1151  131.853   2.9260  128.622   3.0609  114.759   1.2748  113.337   1.3503 1.422981 1.857046 
1 1 1   25   10   18 o   36.312   1.5842   13.549   1.1091   14.611   1.4268   11.927   1.7629   38.173   1.8688   34.450   2.5586 3.723206 3.168417 
1 1 1   25   10   19 o  106.199   0.8950  112.876   1.8949  112.286   2.5763  113.572   2.7970  105.902   1.2164  106.496   1.3132 -0.5945206 1.789977 
1 1 1   25   10   20 o   48.166   1.0075   23.239   0.9686   23.223   1.3284   23.257   1.4154   48.151   1.3794   48.181   1.4689 -0.3041840E-01 2.015033 
1 1 1   25   10   21 o   71.119   0.8491   50.656   1.2069   50.349   1.7357   50.943   1.6794   70.909   1.2239   71.329   1.1772 -0.4206467 1.698182 
1 1 1   25   10   22 o   25.800   1.5330   6.6980   0.7865   7.6245   1.1243   5.8102   1.1006   27.556   2.0399   24.043   2.2888 3.513716 3.065941 
1 1 1   25   10   23 o   64.666   0.8016   41.876   1.0367   41.243   1.4665   42.509   1.4658   64.176   1.1425   65.155   1.1248 -0.9790878 1.603298 
1 1 1   25   10   24 o   43.727   0.9585   19.161   0.8380   19.774   1.1885   18.556   1.1817   44.424   1.3377   43.031   1.3731 1.392326 1.916955 
1 1 1   25   10   25 o   82.644   0.7585   68.293   1.2526   66.045   1.7281   70.782   1.8181   81.214   1.0639   84.074   1.0813 -2.860161 1.516919 
1 1 1   25   10   26 o   29.907   1.2936   8.9898   0.7731   8.7033   1.1041   9.2653   1.0827   29.436   1.8755   30.378   1.7821 -0.9420357 2.587113 
1 1 1   25   10   27 o   44.381   0.9251   19.764   0.8201   18.709   1.1640   20.805   1.1557   43.200   1.3472   45.562   1.2683 -2.361752 1.850289 
1 1 1   25   10   28 o   25.266   1.3483   6.4657   0.6736   6.0708   1.0139   6.7778   0.9013   24.558   2.0642   25.974   1.7350 -1.415697 2.696563 
1 1 1   25   10   29 o   15.247   1.9255   2.3866   0.5730   2.1200   0.7917   2.6799   0.8303   14.212   2.8859   16.282   2.5498 -2.069986 3.850961 
1 1 1   25   10   30 o   6.1408   1.9398  -0.8576   0.5464  -1.8749   0.7559   0.2559   0.7908   4.4166   2.1959   7.8650   3.1982 -3.448375 3.879516 
1 1 1   25   10   31 o   20.426   1.3788   4.1918   0.5615   4.6848   0.8159   3.7483   0.7739   21.568   1.8915   19.284   2.0067 2.284277 2.757611 
1 1 1   25   10   32 o   26.009   1.0250   6.7953   0.5328   6.7519   0.7380   6.8427   0.7699   25.924   1.4233   26.094   1.4753 -0.1692429 2.049971 
1 1 1   25   10   33 o   53.852   0.6127   29.065   0.6597   29.640   0.9287   28.480   0.9374   54.391   0.8537   53.313   0.8791 1.078087 1.225460 
1 1 1   25   10   34 o   6.5096   1.9830  -0.0678   0.4684  -0.2039   0.6288   0.1018   0.7020   5.9665   2.6446   7.0528   2.9557 -1.086332 3.966075 
1 1 1   25   10   35 o   8.8186   1.9214   0.6385   0.4302  -0.0180   0.5879   1.3957   0.6314   6.1852   2.6524   11.452   2.7805 -5.266793 3.842729 
1 1 1   25   10   36 o   21.910   0.9753   4.8532   0.4255   5.1323   0.5864   4.5428   0.6184   22.587   1.2981   21.234   1.4561 1.353031 1.950654 
1 1 1   25   10   37 o   20.434   0.9862   4.1990   0.4024   3.8919   0.5542   4.5415   0.5852   19.644   1.4105   21.224   1.3788 -1.580099 1.972463 
1 1 1   25   10   38 f   29.515   0.6803   8.7723   0.4006   9.2050   0.5570   8.3086   0.5766   30.276   0.9198   28.753   1.0027 1.523113 1.360643 
1 1 1   25   10   39 o   34.981   0.5789   12.274   0.4048   11.796   0.5647   12.779   0.5807   34.280   0.8237   35.682   0.8137 -1.401924 1.157802 
1 1 1   25   10   40 f   26.073   0.6628   6.8450   0.3452   7.1929   0.4860   6.4908   0.4904   26.747   0.9085   25.399   0.9654 1.347708 1.325692 
1 1 1   25   10   41 o   23.758   0.6843   5.6883   0.3248   5.9469   0.4587   5.4282   0.4601   24.304   0.9438   23.212   0.9910 1.092138 1.368513 
1 1 1   25   10   42 o   12.314   1.2032   1.5590   0.2933   1.5917   0.3909   1.5169   0.4439   12.485   1.5653   12.143   1.8278 0.3427763 2.406423 
1 1 1   25   10   43 o   26.768   0.5309   7.2221   0.2835   7.6075   0.3953   6.8138   0.4069   27.511   0.7185   26.024   0.7818 1.486885 1.061774 
1 1 1   25   10   44 o   10.400   1.2067   1.1352   0.2445   1.1438   0.3316   1.1249   0.3620   10.539   1.5734   10.261   1.8299 0.2776480 2.413315 
1 1 1   25   10   45 o   12.221   0.9483   1.5226   0.2285   1.2008   0.3111   1.8995   0.3367   10.804   1.4399   13.639   1.2344 -2.835196 1.896613 
1 1 1   25   10   46 o   18.347   0.6026   3.4072   0.2207   3.4515   0.3038   3.3578   0.3211   18.480   0.8219   18.213   0.8815 0.2670956 1.205273 
1 1 1   25   10   47 o   17.724   0.5711   3.1752   0.2022   3.1049   0.2780   3.2542   0.2947   17.519   0.7933   17.928   0.8219 -0.4086075 1.142277 
1 1 1   25   10   48 o   18.048   0.5815   3.3041   0.2099   3.3577   0.2978   3.2511   0.2959   18.195   0.8182   17.902   0.8264 0.2936935 1.162973 
1 1 1   25   10   49 f   12.169   0.8445   1.5383   0.2053   1.4669   0.2912   1.6088   0.2895   11.876   1.2260   12.462   1.1617 -0.5857973 1.688972 
1 1 1   25   10   50 o   5.1564   1.3793   0.2492   0.1952   0.2652   0.2672   0.2308   0.2858   5.2106   1.9310   5.1022   1.9702 0.1084580 2.758693 
1 1 1   25   10   51 f   11.171   0.8876   1.3371   0.1956   1.5194   0.2704   1.1371   0.2833   12.042   1.1226   10.300   1.3750 1.741727 1.775105 
1 1 1   25   10   52 o   4.1104   1.1525   0.1149   0.1477  -0.0052   0.2153   0.2219   0.2031   3.5744   1.5691   4.6465   1.6883 -1.072031 2.304902 
1 1 1   25   10   53 o   16.334   0.3693   2.6999   0.1204   2.4571   0.1661   2.9687   0.1747   15.557   0.5338   17.111   0.5105 -1.554064 0.7386327 
1 1 1   25   10   54 o   8.5895   0.6347   0.7743   0.1088   0.8345   0.1553   0.7162   0.1525   8.9297   0.8697   8.2492   0.9246 0.6804829 1.269320 
1 1 1   25   10   55 o   8.0383   0.5995   0.6789   0.0957   0.6773   0.1281   0.6809   0.1440   8.0511   0.7955   8.0254   0.8971 0.2564907E-01 1.199016 
1 1 1   25   10   56 o   5.7571   0.7022   0.3148   0.0687   0.2684   0.0778   0.4785   0.1462   5.0499   0.7706   6.4644   1.1741 -1.414469 1.404385 
1 1 1   25   10   57 o   2.8572   0.8730   0.0254   0.0922   0.0559   0.1301  -0.0055   0.1307   3.0169   1.2688   2.6974   1.1995 0.3195648 1.746025 
1 1 1   25   10   58 o   3.7117   0.9153   0.1646   0.0841   0.1926   0.1187   0.1363   0.1193   3.9488   1.2991   3.4747   1.2896 0.4741054 1.830503 
1 1 1   25   10   59 o   4.3173   0.8588   0.2279   0.0772   0.2452   0.1122   0.2124   0.1065   4.4673   1.2215   4.1673   1.2076 0.2999959 1.717646 
1 1 1   25   10   60 o   4.1268   0.8255   0.2057   0.0716   0.2354   0.1027   0.1776   0.0999   4.4189   1.1507   3.8347   1.1840 0.5841925 1.650986 
1 1 1   25   10   61 o   3.3955   0.7967   0.1290   0.0666   0.0699   0.0942   0.1881   0.0941   2.8318   1.1216   3.9592   1.1317 -1.127382 1.593369 
1 1 1   25   10   62 o   2.7129   0.7633   0.0560   0.0639   0.0934   0.0890   0.0163   0.0916   3.0023   1.1143   2.4235   1.0435 0.5787604 1.526562 
1 1 1   25   10   63 o   2.8887   0.7490   0.0858   0.0568   0.0939   0.0801   0.0776   0.0805   2.9674   1.0623   2.8100   1.0561 0.1574340 1.497952 
1 1 1   25   10   64 o   1.9029   0.6191  -0.0424   0.0544  -0.0321   0.0765  -0.0528   0.0775   1.9503   0.8879   1.8555   0.8629 0.9478927E-01 1.238153 
1 1 1   25   10   65 o   2.2142   0.6438   0.0262   0.0464   0.0434   0.0634   0.0064   0.0679   2.3466   0.9232   2.0819   0.8975 0.2646527 1.287576 
1 1 1   25   10   66 o   1.8590   0.5830  -0.0139   0.0438  -0.0356   0.0635   0.0059   0.0606   1.7392   0.7979   1.9788   0.8503 -0.2396497 1.166001 
1 1 1   25   11    0 o   26.517   1.7987   7.2366   1.3261   7.2366   1.3261   7.2366   1.3261   26.517   2.5437   26.517   2.5437 0.000000 0.000000 
1 1 1   25   11    1 o   92.561   0.8850   85.533   1.6305   83.600   2.1900   87.937   2.4422   91.395   1.1981   93.728   1.3028 -2.333817 1.769991 
1 1 1   25   11    2 o   28.749   1.6569   8.2926   0.9525   8.1268   1.3466   8.4585   1.3475   28.461   2.3658   29.038   2.3203 -0.5767994 3.313711 
1 1 1   25   11    3 o  181.915   1.0671  331.410   3.8782  332.164   5.3638  330.584   5.6139  182.137   1.4725  181.692   1.5449 0.4454041 2.134207 
1 1 1   25   11    4 o   65.152   0.9549   42.495   1.2442   42.247   1.7646   42.741   1.7546   64.962   1.3581   65.342   1.3426 -0.3796921 1.909752 
1 1 1   25   11    5 o   39.145   1.3419   15.363   1.0500   15.135   1.5044   15.579   1.4662   38.860   1.9356   39.429   1.8592 -0.5692673 2.683880 
1 1 1   25   11    6 o   69.139   1.0268   47.836   1.4195   49.122   2.0359   46.620   1.9802   70.042   1.4533   68.235   1.4510 1.807106 2.053669 
1 1 1   25   11    7 o   88.227   0.8946   77.868   1.5775   79.153   2.2816   76.690   2.1835   88.923   1.2829   87.531   1.2473 1.391922 1.789270 
1 1 1   25   11    8 o  106.180   1.0052  113.213   2.0827  111.373   3.3194  114.407   2.6746  105.451   1.5739  106.909   1.2509 -1.457176 2.010449 
1 1 1   25   11    9 o   68.463   1.0668   46.555   1.4438   49.393   2.2446   44.552   1.8856   70.222   1.5982   66.704   1.4134 3.517998 2.133575 
1 1 1   25   11   10 o   76.716   0.9467   58.886   1.4521   57.013   2.0262   60.864   2.0821   75.462   1.3425   77.970   1.3352 -2.507523 1.893419 
1 1 1   25   11   11 o   13.469   3.1686   1.7443   1.0204   2.2076   1.3371   1.0984   1.5789   14.640   4.2918   12.297   4.6627 2.343508 6.337172 
1 1 1   25   11   12 o   85.305   0.9528   72.596   1.6155   70.609   2.1542   75.149   2.4420   83.981   1.2826   86.629   1.4095 -2.647514 1.905665 
1 1 1   25   11   13 o   53.170   1.2308   28.529   1.2556   29.048   1.5756   27.625   2.0783   53.855   1.4628   52.485   1.9798 1.369617 2.461622 
1 1 1   25   11   14 o   94.455   0.9074   89.442   1.7101   91.177   2.3526   87.498   2.4901   95.432   1.2326   93.478   1.3319 1.954178 1.814766 
1 1 1   25   11   15 o   39.226   1.3054   15.408   1.0161   15.267   1.3523   15.590   1.5401   39.027   1.7325   39.425   1.9532 -0.3978462 2.610836 
1 1 1   25   11   16 o   81.287   0.8973   66.243   1.4550   67.343   1.9956   64.994   2.1258   82.012   1.2167   80.561   1.3194 1.451157 1.794698 
1 1 1   25   11   17 o   91.533   0.8612   83.876   1.5764   85.324   2.2456   82.468   2.2135   92.312   1.2163   90.753   1.2195 1.558777 1.722391 
1 1 1   25   11   18 o   87.162   0.7535   76.040   1.3132   75.630   1.8333   76.473   1.8819   86.921   1.0546   87.402   1.0766 -0.4814835 1.507028 
1 1 1   25   11   19 o   73.371   0.8656   53.865   1.2695   51.502   1.7682   56.377   1.8237   71.712   1.2329   75.031   1.2153 -3.318832 1.731187 
1 1 1   25   11   20 o   42.616   0.9581   18.204   0.8163   18.648   1.1478   17.750   1.1611   43.143   1.3302   42.089   1.3793 1.054611 1.916257 
1 1 1   25   11   21 o   26.429   1.3643   7.0026   0.7205   6.7500   0.9943   7.2821   1.0457   25.928   1.9173   26.930   1.9416 -1.001274 2.728682 
1 1 1   25   11   22 o   74.852   0.7146   56.083   1.0694   55.701   1.4908   56.489   1.5348   74.590   0.9993   75.114   1.0217 -0.5235443 1.429144 
1 1 1   25   11   23 o   74.237   0.7096   55.173   1.0532   54.967   1.4694   55.391   1.5103   74.096   0.9916   74.379   1.0153 -0.2825623 1.419160 
1 1 1   25   11   24 o   64.551   0.7637   41.696   0.9856   40.170   1.3718   43.323   1.4169   63.332   1.0831   65.771   1.0771 -2.439034 1.527500 
1 1 1   25   11   25 o   64.743   0.7412   41.985   0.9596   41.595   1.3601   42.372   1.3543   64.443   1.0553   65.043   1.0410 -0.6006317 1.482335 
1 1 1   25   11   26 o   63.089   0.7506   39.891   0.9466   39.167   1.3526   40.585   1.3252   62.526   1.0816   63.652   1.0410 -1.125664 1.501180 
1 1 1   25   11   27 o   44.430   0.8703   19.772   0.7729   20.770   1.1105   18.835   1.0763   45.517   1.2199   43.343   1.2416 2.173588 1.740628 
1 1 1   25   11   28 o   48.183   0.7957   23.258   0.7666   22.770   1.0706   23.772   1.0982   47.665   1.1230   48.701   1.1275 -1.036373 1.591400 
1 1 1   25   11   29 o   70.549   0.6836   49.822   0.9639   48.770   1.3347   50.970   1.3936   69.772   0.9565   71.326   0.9769 -1.553604 1.367187 
1 1 1   25   11   30 o   41.846   0.8621   17.581   0.7200   17.386   1.0496   17.754   0.9895   41.621   1.2609   42.070   1.1761 -0.4484138 1.724266 
1 1 1   25   11   31 o   10.367   2.2182   1.1117   0.4987   1.0991   0.6899   1.1256   0.7217   10.300   3.0984   10.435   3.1751 -0.1350460 4.436397 
1 1 1   25   11   32 o   63.992   0.6142   41.070   0.7854   42.174   1.0990   39.917   1.1229   64.875   0.8470   63.109   0.8897 1.766518 1.228419 
1 1 1   25   11   33 o   23.062   1.0121   5.3546   0.4651   5.3818   0.6320   5.3226   0.6869   23.133   1.3661   22.992   1.4937 0.1403999 2.024173 
1 1 1   25   11   34 o   25.637   0.8860   6.6061   0.4539   6.5725   0.6288   6.6427   0.6559   25.571   1.2295   25.702   1.2759 -0.1312313 1.771911 
1 1 1   25   11   35 o   11.018   1.9075   1.2842   0.4155   1.1598   0.5542   1.4437   0.6276   10.422   2.6518   11.614   2.7426 -1.192009 3.814936 
1 1 1   25   11   36 o   18.542   1.0490   3.4724   0.3883   3.4465   0.5322   3.5018   0.5678   18.474   1.4403   18.611   1.5255 -0.1366005 2.098022 
1 1 1   25   11   37 o   33.109   0.6043   11.028   0.3992   11.448   0.5526   10.569   0.5773   33.775   0.8180   32.443   0.8898 1.331783 1.208670 
1 1 1   25   11   38 o   14.651   1.3335   2.1913   0.3797   2.2006   0.6141   2.1856   0.4830   14.639   2.0975   14.663   1.6471 -0.2354431E-01 2.666904 
1 1 1   25   11   39 o   6.4341   1.7219   0.3095   0.3115   0.4624   0.4277   0.1369   0.4544   7.0071   2.4594   5.8610   2.4107 1.146151 3.443843 
1 1 1   25   11   40 o   17.881   0.8453   3.2404   0.3014   3.3211   0.4132   3.1487   0.4404   18.129   1.1397   17.634   1.2488 0.4952526 1.690687 
1 1 1   25   11   41 o   11.778   1.3346   1.3699   0.2994   1.1004   0.3744   1.8482   0.4988   10.170   1.9110   13.385   1.8634 -3.214392 2.669111 
1 1 1   25   11   42 o   27.047   0.5208   7.3578   0.2817   7.5257   0.3997   7.1922   0.3970   27.355   0.7307   26.739   0.7424 0.6153793 1.041659 
1 1 1   25   11   43 o   14.800   0.8236   2.2320   0.2427   2.2683   0.3294   2.1890   0.3588   14.945   1.1021   14.655   1.2241 0.2898064 1.647132 
1 1 1   25   11   44 o   13.116   0.8477   1.7582   0.2214   1.7830   0.3011   1.7291   0.3268   13.230   1.1380   13.003   1.2567 0.2275171 1.695381 
1 1 1   25   11   45 o   5.9534   1.4905   0.3464   0.2205   0.3613   0.2887   0.3255   0.3418   5.9617   2.0255   5.9452   2.1872 0.1641941E-01 2.980973 
1 1 1   25   11   46 f   4.1950   1.2819  -0.0330   0.2047   0.1123   0.2788  -0.2029   0.3015   4.6478   1.8960   3.7422   1.7257 0.9056487 2.563756 
1 1 1   25   11   47 o   7.5112   1.3087   0.6321   0.1981   0.7802   0.2794   0.4824   0.2808   8.4293   1.7169   6.5930   1.9755 1.836361 2.617340 
1 1 1   25   11   48 o   19.022   0.4708   3.6557   0.1787   3.5584   0.2431   3.7699   0.2635   18.753   0.6482   19.290   0.6829 -0.5370960 0.9415413 
1 1 1   25   11   49 o   12.825   0.6178   1.6902   0.1573   1.7221   0.2116   1.6508   0.2353   12.981   0.8151   12.669   0.9286 0.3120546 1.235634 
1 1 1   25   11   50 o   7.0804   1.0588   0.6001   0.1532   0.8809   0.2072   0.2611   0.2276   9.1582   1.1311   5.0026   1.7902 4.155616 2.117593 
1 1 1   25   11   51 o   22.833   0.3708   5.2774   0.1690   5.2322   0.2312   5.3292   0.2476   22.737   0.5084   22.929   0.5399 -0.1923466 0.7416365 
1 1 1   25   11   52 o   4.5538   1.1779   0.2187   0.1400   0.2049   0.2078   0.2302   0.1895   4.5029   1.6962   4.6048   1.6350 -0.1019659 2.355899 
1 1 1   25   11   53 o   4.0664   1.0351   0.1555   0.1128   0.2657   0.1653   0.0593   0.1544   4.7831   1.5305   3.3497   1.3939 1.433418 2.070102 
1 1 1   25   11   54 o   2.8260   0.8856  -0.0163   0.0996  -0.0383   0.1415   0.0054   0.1403   2.7294   1.2296   2.9225   1.2750 -0.1930959 1.771300 
1 1 1   25   11   55 o   7.7600   0.4529   0.5739   0.0636   0.5128   0.0739   0.7485   0.1250   7.0747   0.5223   8.4452   0.7400 -1.370517 0.9057426 
1 1 1   25   11   56 o   3.0174   0.8911   0.0601   0.0901   0.0386   0.1350   0.0773   0.1209   2.9512   1.2686   3.0835   1.2518 -0.1323800 1.782226 
1 1 1   25   11   57 o   6.0748   0.7269   0.4239   0.0854   0.4781   0.1196   0.3676   0.1220   6.5842   0.9083   5.5655   1.1353 1.018692 1.453899 
1 1 1   25   11   58 o   3.0836   0.8457   0.0623   0.0833   0.1779   0.1195  -0.0467   0.1160   3.8190   1.3035   2.3483   1.0779 1.470658 1.691435 
1 1 1   25   11   59 o   2.6791   0.7655  -0.0164   0.0780  -0.1875   0.1118   0.1458   0.1089   1.8282   0.8970   3.5301   1.2406 -1.701919 1.530939 
1 1 1   25   11   60 f   5.3257   0.6354   0.3210   0.0644   0.2412   0.0918   0.3983   0.0904   4.5450   1.0332   6.1064   0.7398 -1.561370 1.270790 
1 1 1   25   11   61 o   3.1211   0.7936   0.1057   0.0634   0.1192   0.0893   0.0918   0.0902   3.2484   1.1253   2.9939   1.1193 0.2544947 1.587161 
1 1 1   25   11   62 o   1.8485   0.6124  -0.0648   0.0572  -0.0490   0.0800  -0.0813   0.0818   1.9097   0.8838   1.7873   0.8479 0.1224084 1.224715 
1 1 1   25   11   63 o   2.1453   0.6503   0.0076   0.0506   0.0291   0.0707  -0.0149   0.0724   2.2956   0.9486   1.9950   0.8897 0.3005966 1.300522 
1 1 1   25   11   64 o   4.3977   0.4571   0.2041   0.0388   0.1638   0.0526   0.2520   0.0573   3.8788   0.7042   4.9167   0.5831 -1.037870 0.9142571 
1 1 1   25   11   65 o   2.5650   0.6261   0.0672   0.0395   0.0493   0.0547   0.0865   0.0570   2.3283   0.8715   2.8017   0.8992 -0.4733980 1.252228 
1 1 1   25   12    0 o   37.697   1.5344   14.374   1.6247   14.374   1.6247   14.374   1.6247   37.697   2.1699   37.697   2.1699 0.000000 0.000000 
1 1 1   25   12    1 o   66.322   0.9674   43.920   1.2813   46.292   1.8765   41.848   1.7537   67.994   1.3799   64.649   1.3563 3.344406 1.934898 
1 1 1   25   12    2 o   32.857   1.5333   10.836   1.0069   10.663   1.4449   11.000   1.4039   32.600   2.2160   33.115   2.1197 -0.5145302 3.066601 
1 1 1   25   12    3 o   47.721   1.2244   22.847   1.1640   23.152   1.5833   22.489   1.7170   48.072   1.6468   47.369   1.8123 0.7028389 2.448803 
1 1 1   25   12    4 o   88.780   0.9067   78.920   1.6097   77.776   2.2841   80.049   2.2689   88.139   1.2957   89.420   1.2687 -1.280670 1.813400 
1 1 1   25   12    5 o   11.723   2.9617   1.0409   0.9240   0.2548   1.2881   1.8742   1.3262   9.7552   4.0405   13.691   4.3313 -3.935812 5.923308 
1 1 1   25   12    6 o   81.064   1.0371   65.852   1.6735   66.193   2.2621   65.439   2.4872   81.303   1.3911   80.826   1.5386 0.4767761 2.074268 
1 1 1   25   12    7 f   62.862   1.0893   39.570   1.3693   38.758   1.9144   40.421   1.9592   62.202   1.5388   63.523   1.5422 -1.320171 2.178587 
1 1 1   25   12    8 f   57.429   1.0928   33.160   1.2474   34.273   1.6901   31.828   1.8487   58.498   1.4446   56.359   1.6401 2.138466 2.185610 
1 1 1   25   12    9 o   37.412   1.4446   13.924   1.0725   13.162   1.4159   14.948   1.6427   36.227   1.9542   38.596   2.1280 -2.369129 2.889169 
1 1 1   25   12   10 o   67.476   0.9957   45.379   1.3334   43.905   1.7665   47.331   2.0329   66.214   1.3339   68.738   1.4788 -2.523979 1.991470 
1 1 1   25   12   11 o   14.888   2.9987   2.3791   0.9579   2.9035   1.2155   1.5198   1.5560   16.620   3.7463   13.155   4.6834 3.464635 5.997398 
1 1 1   25   12   12 o   54.600   0.9433   29.877   1.0278   30.178   1.4112   29.538   1.4999   54.896   1.2853   54.305   1.3810 0.5909996 1.886612 
1 1 1   25   12   13 o   13.340   2.8870   1.8010   0.8314   1.7704   1.0792   1.8457   1.3038   13.114   3.8593   13.565   4.2949 -0.4509382 5.774055 
1 1 1   25   12   14 o   20.030   2.0148   4.0860   0.7982   4.5132   1.0920   3.5960   1.1695   21.180   2.5780   18.881   3.0971 2.299397 4.029616 
1 1 1   25   12   15 o   83.143   0.7526   69.180   1.2512   68.268   1.7453   70.145   1.7947   82.580   1.0567   83.707   1.0720 -1.126419 1.505300 
1 1 1   25   12   16 o   58.348   0.8100   34.116   0.9445   35.432   1.3291   32.773   1.3425   59.487   1.1171   57.208   1.1733 2.279209 1.620081 
1 1 1   25   12   17 o  101.608   0.7505  103.364   1.5248  103.278   2.1368  103.453   2.1766  101.566   1.0519  101.650   1.0706 -0.8406067E-01 1.500932 
1 1 1   25   12   18 o   10.034   2.6223   0.7881   0.7017   0.5999   0.9777   0.9881   1.0078   9.4591   3.6460   10.608   3.7698 -1.149232 5.244528 
1 1 1   25   12   19 o   19.134   1.9413   3.8097   0.7082   4.5655   0.9851   3.0013   1.0188   21.302   2.3122   16.967   3.1191 4.334799 3.882644 
1 1 1   25   12   20 o   35.874   1.0279   12.925   0.7362   13.535   1.0290   12.285   1.0537   36.746   1.4001   35.002   1.5052 1.744362 2.055712 
1 1 1   25   12   21 o   42.496   0.8965   18.103   0.7617   18.542   1.0724   17.656   1.0820   43.018   1.2465   41.974   1.2889 1.043304 1.793065 
1 1 1   25   12   22 o   38.309   0.9506   14.707   0.7274   14.603   1.0025   14.822   1.0571   38.168   1.3132   38.449   1.3747 -0.2809792 1.901184 
1 1 1   25   12   23 o   53.648   0.7502   28.811   0.8043   28.358   1.1123   29.307   1.1644   53.208   1.0453   54.089   1.0764 -0.8809052 1.500394 
1 1 1   25   12   24 o   63.191   0.6868   39.992   0.8677   39.968   1.2108   40.017   1.2440   63.173   0.9584   63.209   0.9841 -0.3591156E-01 1.373606 
1 1 1   25   12   25 o   60.026   0.6738   36.061   0.8085   35.328   1.1208   36.856   1.1673   59.392   0.9436   60.661   0.9622 -1.268990 1.347643 
1 1 1   25   12   26 o   21.581   1.3308   4.7035   0.5724   5.0093   0.7962   4.3765   0.8235   22.316   1.7839   20.845   1.9753 1.470825 2.661622 
1 1 1   25   12   27 o   94.681   0.6862   89.813   1.2992   89.654   1.8208   89.979   1.8543   94.596   0.9624   94.765   0.9784 -0.1684799 1.372352 
1 1 1   25   12   28 o   38.696   0.8299   15.018   0.6421   14.866   0.8965   15.178   0.9201   38.496   1.1644   38.897   1.1828 -0.4006271 1.659772 
1 1 1   25   12   29 o   15.354   1.8247   2.4460   0.5440   2.7479   0.7662   2.1391   0.7724   16.461   2.3273   14.246   2.8109 2.215322 3.649325 
1 1 1   25   12   30 o   33.382   0.9576   11.236   0.6364   10.803   0.9357   11.608   0.8680   32.772   1.4276   33.991   1.2768 -1.219345 1.915257 
1 1 1   25   12   31 o   34.494   0.8436   11.948   0.5818   12.394   0.8289   11.515   0.8167   35.130   1.1798   33.858   1.2060 1.272224 1.687103 
1 1 1   25   12   32 f   37.844   0.7912   14.391   0.5968   14.270   0.8791   14.494   0.8129   37.690   1.1662   37.999   1.0696 -0.3084335 1.582413 
1 1 1   25   12   33 o   14.583   1.4456   2.1507   0.4204   1.9425   0.5736   2.3924   0.6178   13.820   2.0750   15.345   2.0132 -1.524930 2.891120 
1 1 1   25   12   34 o   24.355   0.8273   5.9456   0.4011   5.7387   0.5381   6.2043   0.6017   23.885   1.1264   24.824   1.2119 -0.9386234 1.654514 
1 1 1   25   12   35 o   20.476   0.9226   4.2545   0.3745   4.4565   0.5049   4.0075   0.5584   21.033   1.2002   19.919   1.4016 1.114429 1.845291 
1 1 1   25   12   36 o   5.7992   1.7267   0.0530   0.3402  -0.0244   0.4575   0.1488   0.5089   5.3989   2.3281   6.1995   2.5506 -0.8005939 3.453323 
1 1 1   25   12   37 o   29.671   0.6455   8.8497   0.3823   8.9132   0.5592   8.7940   0.5239   29.766   0.9393   29.576   0.8856 0.1899929 1.290965 
1 1 1   25   12   38 o   50.601   0.4680   25.694   0.4725   25.731   0.6466   25.652   0.6922   50.646   0.6384   50.556   0.6846 0.8972549E-01 0.9360642 
1 1 1   25   12   39 o   23.024   0.6524   5.3272   0.2993   5.1998   0.4038   5.4825   0.4457   22.726   0.8884   23.323   0.9555 -0.5970879 1.304737 
1 1 1   25   12   40 o   6.1421   1.6494   0.2985   0.2755   0.2882   0.3555   0.3141   0.4360   5.9222   2.2208   6.3620   2.4392 -0.4398718 3.298740 
1 1 1   25   12   41 o   7.7451   1.5235   0.6541   0.2446   0.6901   0.3330   0.6119   0.3604   7.9608   2.0718   7.5295   2.2343 0.4312420 3.047093 
1 1 1   25   12   42 o   7.0774   1.5233   0.5359   0.2367   0.4454   0.3305   0.6313   0.3392   6.5594   2.1674   7.5953   2.1412 -1.035951 3.046666 
1 1 1   25   12   43 o   22.931   0.5367   5.3218   0.2447   5.4920   0.3320   5.1195   0.3620   23.346   0.7111   22.516   0.8039 0.8296280 1.073303 
1 1 1   25   12   44 o   5.4631   1.4468   0.2501   0.2129   0.1873   0.2823   0.3330   0.3242   5.0192   1.9539   5.9070   2.1342 -0.8878326 2.893556 
1 1 1   25   12   45 f   13.977   0.7296   2.0282   0.2001   2.2331   0.2679   1.7697   0.3009   14.822   0.9036   13.131   1.1458 1.691525 1.459279 
1 1 1   25   12   46 o   17.875   0.5311   3.2426   0.1896   3.3351   0.2637   3.1436   0.2728   18.147   0.7265   17.603   0.7749 0.5439873 1.062205 
1 1 1   25   12   47 o   33.358   0.3290   11.202   0.2193   11.250   0.3045   11.150   0.3162   33.437   0.4553   33.279   0.4751 0.1579704 0.6580533 
1 1 1   25   12   48 o   9.4801   0.8350   0.9447   0.1578   0.9904   0.2183   0.8948   0.2284   9.7424   1.1202   9.2178   1.2387 0.5245829 1.670061 
1 1 1   25   12   49 o   10.995   0.6459   1.2347   0.1410   1.1253   0.1860   1.3823   0.2161   10.438   0.8911   11.551   0.9353 -1.112149 1.291818 
1 1 1   25   12   50 o   11.055   0.5785   1.2682   0.1270   1.3326   0.1729   1.1927   0.1873   11.385   0.7591   10.724   0.8733 0.6614799 1.157074 
1 1 1   25   12   51 o   9.0915   0.6727   0.8644   0.1197   0.8481   0.1536   0.8895   0.1909   9.0272   0.8507   9.1558   1.0423 -0.1285868 1.345386 
1 1 1   25   12   52 o   8.4253   0.7196   0.7597   0.1207   0.6943   0.1732   0.8214   0.1682   8.0403   1.0770   8.8104   0.9548 -0.7701063 1.439298 
1 1 1   25   12   53 o   6.3221   0.9288   0.4679   0.1151   0.3694   0.1693   0.5524   0.1568   5.5281   1.4953   7.1161   1.1021 -1.588063 1.857530 
1 1 1   25   12   54 o   3.7198   0.9224   0.1508   0.0859   0.1098   0.1178   0.1974   0.1255   3.3483   1.2725   4.0913   1.3355 -0.7429583 1.844720 
1 1 1   25   12   55 o   4.5316   0.9454   0.2553   0.0901   0.2618   0.1452   0.2511   0.1148   4.5222   1.4336   4.5411   1.2329 -0.1883411E-01 1.890883 
1 1 1   25   12   56 o   2.9653   0.8815   0.0541   0.0876   0.0894   0.1366   0.0293   0.1142   3.2202   1.3225   2.7104   1.1658 0.5098114 1.762979 
1 1 1   25   12   57 o   2.5110   0.7976  -0.0189   0.0840   0.0111   0.1200  -0.0477   0.1177   2.6609   1.1697   2.3612   1.0846 0.2997572 1.595218 
1 1 1   25   12   58 o   7.2473   0.4850   0.5702   0.0681   0.4422   0.1002   0.6805   0.0930   6.4106   0.7811   8.0840   0.5751 -1.673423 0.9700320 
1 1 1   25   12   59 o   3.2953   0.8023   0.1224   0.0650   0.1517   0.0915   0.0926   0.0922   3.5797   1.1385   3.0109   1.1307 0.5687232 1.604590 
1 1 1   25   12   60 o   2.4990   0.7319   0.0329   0.0608   0.0647   0.0859   0.0009   0.0862   2.7298   1.0742   2.2682   0.9944 0.4616473 1.463796 
1 1 1   25   12   61 o   2.8730   0.7323   0.0859   0.0542   0.1003   0.0762   0.0711   0.0771   3.0192   1.0400   2.7268   1.0314 0.2924531 1.464664 
1 1 1   25   12   62 o   2.1800   0.6504   0.0127   0.0497  -0.0170   0.0700   0.0428   0.0706   1.9485   0.8717   2.4116   0.9655 -0.4630550 1.300809 
1 1 1   25   12   63 o   2.3297   0.6430   0.0423   0.0438   0.0587   0.0620   0.0261   0.0618   2.4930   0.9288   2.1665   0.8895 0.3264918 1.286068 
1 1 1   25   12   64 o   2.5773   0.6296   0.0694   0.0395   0.0670   0.0558   0.0718   0.0560   2.5464   0.8886   2.6082   0.8921 -0.6180072E-01 1.259181 
1 1 1   25   13    0 o   30.340   1.8380   9.4317   1.5551   9.4317   1.5551   9.4317   1.5551   30.340   2.5994   30.340   2.5994 0.000000 0.000000 
1 1 1   25   13    1 o   69.055   1.0010   47.814   1.3807   48.923   1.9176   46.620   1.9895   69.891   1.3719   68.219   1.4582 1.672157 2.002070 
1 1 1   25   13    2 o   72.133   0.9889   52.139   1.4222   52.413   1.9391   51.819   2.0921   72.343   1.3402   71.922   1.4544 0.4204788 1.977770 
1 1 1   25   13    3 f   68.668   0.9910   47.203   1.3572   46.871   1.8484   47.592   1.9992   68.410   1.3510   68.927   1.4502 -0.5167923 1.981970 
1 1 1   25   13    4 o   51.469   1.2992   25.557   1.2401   24.015   1.4766   29.249   2.2846   48.958   1.5080   53.980   2.1161 -5.022785 2.598487 
1 1 1   25   13    5 o   74.630   1.0592   55.837   1.5592   56.011   2.0447   55.596   2.4103   74.781   1.3671   74.479   1.6181 0.3012619 2.118321 
1 1 1   25   13    6 o   54.132   1.2807   29.347   1.3498   29.213   1.7205   29.561   2.1768   53.989   1.5934   54.275   2.0053 -0.2857971 2.561300 
1 1 1   25   13    7 o   93.383   0.8732   87.252   1.6300   85.215   2.2614   89.455   2.3516   92.250   1.2257   94.516   1.2440 -2.265755 1.746421 
1 1 1   25   13    8 o   31.312   1.4478   9.8630   0.9030   10.105   1.2322   9.5817   1.3272   31.735   1.9415   30.889   2.1483 0.8452263 2.895623 
1 1 1   25   13    9 o   20.717   2.0929   4.3276   0.8628   4.3325   1.1638   4.3216   1.2855   20.738   2.8061   20.695   3.1059 0.4312325E-01 4.185768 
1 1 1   25   13   10 o   85.807   0.8633   74.084   1.4710   77.143   1.9907   70.404   2.1832   87.777   1.1339   83.838   1.3020 3.938454 1.726586 
1 1 1   25   13   11 o   29.363   1.4529   8.7577   0.8429   9.5680   1.1434   7.7935   1.2473   30.879   1.8515   27.847   2.2396 3.032192 2.905830 
1 1 1   25   13   12 f   48.429   0.9480   23.521   0.9172   24.271   1.2827   22.736   1.3122   49.223   1.3029   47.636   1.3774 1.586620 1.895960 
1 1 1   25   13   13 o   49.229   1.0180   23.999   0.9779   23.034   1.2415   25.577   1.5874   47.950   1.2946   50.507   1.5714 -2.556446 2.036001 
1 1 1   25   13   14 o   51.204   0.8865   26.263   0.9068   26.248   1.2535   26.280   1.3134   51.190   1.2244   51.218   1.2822 -0.2785110E-01 1.772900 
1 1 1   25   13   15 o   81.235   0.7668   66.044   1.2444   65.352   1.7162   66.812   1.8070   80.788   1.0622   81.682   1.1061 -0.8933487 1.533560 
1 1 1   25   13   16 o   38.055   1.0296   14.517   0.7834   14.459   1.0942   14.577   1.1222   37.979   1.4405   38.131   1.4715 -0.1523895 2.059221 
1 1 1   25   13   17 o   83.145   0.7166   69.176   1.1913   67.360   1.6607   71.101   1.7098   82.021   1.0123   84.268   1.0145 -2.247032 1.433208 
1 1 1   25   13   18 o   40.649   0.9408   16.565   0.7647   16.722   1.0722   16.402   1.0909   40.847   1.3124   40.451   1.3484 0.3962021 1.881662 
1 1 1   25   13   19 f   55.002   0.7668   30.300   0.8431   30.223   1.1722   30.382   1.2135   54.931   1.0669   55.073   1.1017 -0.1412697 1.533680 
1 1 1   25   13   20 o   71.309   0.7012   50.929   1.0000   51.177   1.4090   50.676   1.4194   71.485   0.9855   71.133   0.9977 0.3521576 1.402399 
1 1 1   25   13   21 o   27.727   1.1768   7.7346   0.6508   7.9047   0.8935   7.5424   0.9497   28.058   1.5923   27.397   1.7332 0.6609306 2.353586 
1 1 1   25   13   22 o   33.181   0.9626   11.028   0.6383   10.510   0.8840   11.592   0.9226   32.368   1.3655   33.993   1.3570 -1.624973 1.925139 
1 1 1   25   13   23 o   70.566   0.6556   49.878   0.9250   50.138   1.2952   49.607   1.3216   70.755   0.9153   70.377   0.9389 0.3783951 1.311242 
1 1 1   25   13   24 o   36.947   0.8457   13.658   0.6242   12.821   0.8610   14.585   0.9062   35.757   1.2040   38.138   1.1880 -2.380989 1.691421 
1 1 1   25   13   25 o   15.923   1.7369   2.5636   0.5526   2.4399   0.7630   2.7002   0.8015   15.519   2.4581   16.326   2.4547 -0.8070574 3.473874 
1 1 1   25   13   26 o   23.114   1.1782   5.3994   0.5421   5.6542   0.7432   5.1099   0.7925   23.708   1.5674   22.521   1.7594 1.187340 2.356349 
1 1 1   25   13   27 o   19.584   1.3301   3.8689   0.5207   3.7738   0.7229   3.9715   0.7507   19.335   1.8694   19.833   1.8926 -0.4978828 2.660210 
1 1 1   25   13   28 o   22.629   1.0972   5.1403   0.4953   4.9428   0.6724   5.3747   0.7324   22.158   1.5172   23.099   1.5854 -0.9407597 2.194397 
1 1 1   25   13   29 o   43.892   0.6861   19.284   0.6016   18.166   0.8318   20.511   0.8713   42.559   0.9772   45.225   0.9633 -2.666210 1.372192 
1 1 1   25   13   30 o   34.361   0.8037   11.836   0.5515   12.241   0.8071   11.482   0.7553   34.908   1.1561   33.814   1.1168 1.093815 1.607429 
1 1 1   25   13   31 o   58.959   0.5829   34.849   0.6873   35.469   0.9791   34.247   0.9649   59.476   0.8231   58.442   0.8256 1.033939 1.165782 
1 1 1   25   13   32 o   48.374   0.5924   23.448   0.5694   23.237   0.7611   23.717   0.8580   48.135   0.7906   48.612   0.8825 -0.4773903 1.184837 
1 1 1   25   13   33 o   6.8245   1.9883   0.1741   0.4389   0.1181   0.6078   0.2350   0.6345   6.6015   2.7574   7.0475   2.8652 -0.4459691 3.976523 
1 1 1   25   13   34 o   17.496   1.1643   3.1154   0.4058   3.4294   0.5744   2.8025   0.5735   18.391   1.5615   16.600   1.7273 1.791224 2.328533 
1 1 1   25   13   35 o   17.645   1.0385   3.1447   0.3656   3.3429   0.5409   2.9781   0.4960   18.151   1.4899   17.139   1.4469 1.011932 2.076903 
1 1 1   25   13   36 o   12.350   1.3094   1.5507   0.3181   1.4913   0.4109   1.6397   0.5026   12.081   1.7006   12.618   1.9914 -0.5371885 2.618710 
1 1 1   25   13   37 o   16.820   0.9039   2.8645   0.3037   2.8059   0.4172   2.9304   0.4428   16.642   1.2535   16.998   1.3026 -0.3563347 1.807785 
1 1 1   25   13   38 o   16.520   0.8588   2.7630   0.2823   2.7288   0.3793   2.8055   0.4225   16.417   1.1553   16.624   1.2708 -0.2073822 1.717515 
1 1 1   25   13   39 f   17.866   0.7558   3.2620   0.2674   3.5582   0.3655   2.9210   0.3923   18.765   0.9740   16.966   1.1560 1.798725 1.511600 
1 1 1   25   13   40 o   16.435   0.7597   2.7666   0.2466   2.9403   0.3308   2.5491   0.3701   17.044   0.9703   15.826   1.1692 1.217370 1.519380 
1 1 1   25   13   41 o   8.2399   1.3362   0.7698   0.2314   1.1011   0.3111   0.3595   0.3463   10.326   1.5063   6.1540   2.2074 4.171954 2.672404 
1 1 1   25   13   42 o   20.597   0.5673   4.2669   0.2315   4.1441   0.3052   4.4332   0.3553   20.263   0.7530   20.932   0.8487 -0.6687393 1.134655 
1 1 1   25   13   43 o   12.441   0.8466   1.6126   0.2072   1.7753   0.2792   1.4132   0.3091   13.186   1.0589   11.697   1.3212 1.488729 1.693179 
1 1 1   25   13   44 o   4.8533   1.3356   0.1608   0.1864   0.0781   0.2448   0.2749   0.2877   4.2663   1.7639   5.4402   2.0061 -1.173820 2.671296 
1 1 1   25   13   45 o   7.4709   1.1980   0.6079   0.1752   0.4762   0.2326   0.7802   0.2662   6.5231   1.7475   8.4187   1.6393 -1.895522 2.396064 
1 1 1   25   13   46 o   10.694   0.7714   1.1916   0.1631   1.2214   0.2167   1.1527   0.2477   10.882   0.9955   10.507   1.1787 0.3743467 1.542859 
1 1 1   25   13   47 o   11.927   0.6086   1.4514   0.1446   1.3432   0.1949   1.5842   0.2159   11.438   0.8518   12.415   0.8694 -0.9768610 1.217132 
1 1 1   25   13   48 o   4.9091   1.1857   0.2485   0.1434   0.1525   0.1937   0.3650   0.2134   4.1982   1.6220   5.6200   1.7299 -1.421724 2.371378 
1 1 1   25   13   49 o   14.195   0.4479   2.0509   0.1267   1.9944   0.1715   2.1189   0.1882   13.989   0.6130   14.401   0.6533 -0.4118109 0.8958330 
1 1 1   25   13   50 o   9.6003   0.6181   0.9777   0.1165   1.1275   0.1603   0.8096   0.1698   10.440   0.7676   8.7605   0.9690 1.679632 1.236197 
1 1 1   25   13   51 o   4.1850   1.1179   0.1754   0.1302   0.2260   0.1807   0.1208   0.1877   4.4919   1.5962   3.8781   1.5656 0.6137369 2.235866 
1 1 1   25   13   52 o   2.8403   0.8988  -0.0405   0.1088  -0.1311   0.1617   0.0342   0.1470   2.5722   1.2100   3.1084   1.3294 -0.5361383 1.797638 
1 1 1   25   13   53 o   4.0182   0.9703   0.1862   0.0960   0.1284   0.1340   0.2469   0.1375   3.5451   1.3543   4.4913   1.3900 -0.9461873 1.940695 
1 1 1   25   13   54 o   9.0695   0.4843   0.8691   0.0878   0.8686   0.1258   0.8695   0.1226   9.0604   0.6945   9.0787   0.6753 -0.1833534E-01 0.9686344 
1 1 1   25   13   55 o   2.8811   0.8568   0.0492   0.0837   0.0779   0.1249   0.0258   0.1128   3.0834   1.2654   2.6787   1.1555 0.4047475 1.713585 
1 1 1   25   13   56 o   4.5805   0.7847   0.2522   0.0709   0.2309   0.1080   0.2683   0.0940   4.3459   1.2024   4.8150   1.0086 -0.4691310 1.569469 
1 1 1   25   13   57 o   2.5192   0.7650   0.0108   0.0716  -0.0392   0.1011   0.0613   0.1015   2.2210   1.0139   2.8174   1.1459 -0.5964367 1.530091 
1 1 1   25   13   58 o   2.5106   0.7376   0.0361   0.0599   0.0432   0.0950   0.0314   0.0772   2.6382   1.0953   2.3830   0.9883 0.2552586 1.475289 
1 1 1   25   13   59 o   4.9292   0.5916   0.2698   0.0555   0.3560   0.0800   0.1901   0.0769   5.7969   0.6904   4.0616   0.9610 1.735316 1.183281 
1 1 1   25   13   60 o   4.9272   0.5015   0.2583   0.0494   0.2509   0.0708   0.2652   0.0689   4.8499   0.7300   5.0046   0.6879 -0.1546402 1.003092 
1 1 1   25   13   61 o   2.5463   0.6787   0.0551   0.0492   0.0181   0.0700   0.0912   0.0691   2.1974   0.9277   2.8951   0.9910 -0.6977623 1.357412 
1 1 1   25   13   62 o   2.1471   0.6185   0.0134   0.0451  -0.0357   0.0636   0.0630   0.0639   1.7399   0.7983   2.5543   0.9449 -0.8143132 1.236944 
1 1 1   25   13   63 f   2.0917   0.6071   0.0236   0.0407   0.0198   0.0580   0.0273   0.0573   2.0619   0.8557   2.1215   0.8613 -0.5954790E-01 1.214113 
1 1 1   25   14    0 o   72.639   0.8636   52.849   1.7733   52.849   1.7733   52.849   1.7733   72.639   1.2214   72.639   1.2214 0.000000 0.000000 
1 1 1   25   14    1 o   95.025   0.8746   90.390   1.6593   91.252   2.4234   89.629   2.2768   95.447   1.2695   94.602   1.2033 0.8450928 1.749194 
1 1 1   25   14    2 o   65.596   0.9107   43.096   1.1947   43.580   1.7028   42.626   1.6765   65.959   1.2908   65.233   1.2850 0.7259369 1.821403 
1 1 1   25   14    3 o  109.780   0.8818  120.679   1.9352  119.688   2.6924  121.738   2.7836  109.316   1.2315  110.244   1.2625 -0.9274902 1.763617 
1 1 1   25   14    4 o   46.648   1.1420   21.818   1.0651   22.565   1.5145   21.086   1.4981   47.440   1.5963   45.855   1.6335 1.584351 2.283977 
1 1 1   25   14    5 o   53.566   1.0144   28.740   1.0864   27.997   1.5158   29.524   1.5579   52.855   1.4339   54.276   1.4352 -1.421589 2.028729 
1 1 1   25   14    6 o   32.042   1.4635   10.324   0.9362   11.050   1.3264   9.6034   1.3217   33.171   1.9994   30.913   2.1377 2.257214 2.927023 
1 1 1   25   14    7 o   35.061   1.2815   12.262   0.8955   11.469   1.2061   13.237   1.3366   33.806   1.7839   36.315   1.8403 -2.508709 2.563027 
1 1 1   25   14    8 o   69.517   0.8588   48.317   1.1900   47.373   1.6113   49.449   1.7651   68.775   1.1714   70.258   1.2561 -1.482796 1.717578 
1 1 1   25   14    9 f   55.117   0.9285   30.624   1.0164   32.509   1.3869   28.436   1.4941   56.969   1.2172   53.266   1.4025 3.703014 1.857018 
1 1 1   25   14   10 o   46.981   0.9947   22.142   0.9335   23.355   1.3192   20.924   1.3213   48.275   1.3663   45.688   1.4460 2.587418 1.989389 
1 1 1   25   14   11 o   21.318   1.8998   4.7143   0.7859   5.6853   1.0745   3.5976   1.1523   23.772   2.2600   18.863   3.0543 4.908693 3.799549 
1 1 1   25   14   12 o   59.642   0.8484   35.653   1.0114   36.684   1.4225   34.599   1.4384   60.516   1.1753   58.768   1.2238 1.748566 1.696774 
1 1 1   25   14   13 o  111.976   0.8443  125.542   1.8817  124.908   2.5359  126.319   2.8070  111.672   1.1354  112.281   1.2500 -0.6094818 1.688694 
1 1 1   25   14   14 o   45.735   0.9376   20.979   0.8571   21.435   1.1988   20.502   1.2258   46.246   1.2961   45.224   1.3552 1.021858 1.875233 
1 1 1   25   14   15 f   45.644   0.9063   20.855   0.8266   20.295   1.1393   21.477   1.2011   44.999   1.2659   46.288   1.2974 -1.288990 1.812679 
1 1 1   25   14   16 f   51.055   0.8633   26.186   0.8793   27.375   1.2204   24.903   1.2680   52.267   1.1675   49.843   1.2720 2.424454 1.726546 
1 1 1   25   14   17 o   41.692   0.9061   17.449   0.7535   17.735   1.0332   17.123   1.1013   42.063   1.2281   41.322   1.3326 0.7405510 1.812193 
1 1 1   25   14   18 o   25.229   1.3222   6.3924   0.6662   6.2288   0.9145   6.5776   0.9726   24.888   1.8373   25.570   1.9018 -0.6822205 2.644342 
1 1 1   25   14   19 o   73.409   0.6975   53.979   1.0236   53.947   1.4281   54.013   1.4681   73.389   0.9729   73.430   0.9996 -0.4183960E-01 1.394953 
1 1 1   25   14   20 o   32.984   0.9988   10.932   0.6572   11.125   0.9021   10.715   0.9593   33.298   1.3546   32.670   1.4682 0.6280060 1.997618 
1 1 1   25   14   21 o   9.6434   2.3510   0.8118   0.5869   1.2971   0.7904   0.2155   0.8762   11.183   3.3067   8.1039   3.3427 3.078830 4.701905 
1 1 1   25   14   22 o   32.127   0.9728   10.330   0.6236   9.8825   0.8483   10.855   0.9200   31.375   1.3519   32.879   1.3991 -1.503487 1.945500 
1 1 1   25   14   23 o   10.201   2.3479   1.0315   0.5581   1.2613   0.7641   0.7686   0.8172   11.003   3.2502   9.3996   3.3892 1.603587 4.695782 
1 1 1   25   14   24 o   7.8854   2.2353   0.3112   0.5356   0.1951   0.7268   0.4493   0.7923   7.4139   3.0489   8.3570   3.2695 -0.9430637 4.470547 
1 1 1   25   14   25 o   39.795   0.7740   15.847   0.6142   15.359   0.8319   16.431   0.9106   39.128   1.0630   40.463   1.1252 -1.334866 1.547962 
1 1 1   25   14   26 o   85.913   0.6310   73.989   1.0840   75.713   1.5360   72.279   1.5301   86.912   0.8836   84.914   0.9010 1.997856 1.261993 
1 1 1   25   14   27 o   45.052   0.6701   20.318   0.6024   19.849   0.8205   20.867   0.8874   44.492   0.9220   45.612   0.9727 -1.120461 1.340275 
1 1 1   25   14   28 o   6.3399   1.9389  -0.0925   0.4533  -0.2702   0.6126   0.1225   0.6739   5.7197   2.5687   6.9601   2.9051 -1.240407 3.877829 
1 1 1   25   14   29 o   31.680   0.7800   10.108   0.4928   10.423   0.6785   9.7557   0.7169   32.211   1.0532   31.149   1.1507 1.062542 1.559920 
1 1 1   25   14   30 o   53.000   0.5712   28.156   0.6035   27.929   0.8196   28.425   0.8919   52.773   0.7765   53.227   0.8378 -0.4546242 1.142336 
1 1 1   25   14   31 o   26.615   0.8019   7.1329   0.4251   7.1586   0.5759   7.1021   0.6300   26.676   1.0795   26.554   1.1862 0.1218128 1.603892 
1 1 1   25   14   32 o   6.2750   1.8478   0.1095   0.3871   0.2211   0.5323  -0.0159   0.5640   6.5398   2.6379   6.0103   2.5883 0.5294538 3.695631 
1 1 1   25   14   33 o   18.882   1.0523   3.6214   0.3965   3.6863   0.5455   3.5486   0.5772   19.072   1.4302   18.691   1.5440 0.3802052 2.104587 
1 1 1   25   14   34 o   7.7026   1.8825   0.5586   0.3562   0.3929   0.4848   0.7532   0.5253   6.9100   2.5928   8.4953   2.7298 -1.585305 3.764912 
1 1 1   25   14   35 o   9.5270   1.7986   0.9957   0.3688   1.3895   0.5097   0.5629   0.5343   11.349   2.3256   7.7049   2.7442 3.644082 3.597124 
1 1 1   25   14   36 o   21.993   0.8903   4.8944   0.3900   5.0488   0.5818   4.7684   0.5257   22.296   1.3047   21.691   1.2118 0.6048794 1.780610 
1 1 1   25   14   37 o   25.266   0.6998   6.4932   0.3511   7.0155   0.4830   5.9078   0.5114   26.370   0.9158   24.163   1.0582 2.206940 1.399500 
1 1 1   25   14   38 o   5.9066   1.6087   0.2672   0.2648   0.2490   0.3422   0.2945   0.4181   5.6485   2.1623   6.1647   2.3825 -0.5161901 3.217470 
1 1 1   25   14   39 o   7.0179   1.6723   0.4175   0.2680   0.2447   0.3219   0.8078   0.4839   5.5203   2.1018   8.5155   2.6017 -2.995234 3.344613 
1 1 1   25   14   40 o   13.233   0.9331   1.7860   0.2393   1.7477   0.3020   1.8507   0.3925   13.085   1.1539   13.381   1.4667 -0.2962332 1.866179 
1 1 1   25   14   41 o   18.058   0.6303   3.2944   0.2216   3.2510   0.2821   3.3643   0.3582   17.931   0.7867   18.184   0.9849 -0.2531605 1.260528 
1 1 1   25   14   42 o   13.433   0.7789   1.8722   0.2037   1.9652   0.2638   1.7348   0.3205   13.893   0.9494   12.973   1.2352 0.9201717 1.557880 
1 1 1   25   14   43 o   19.251   0.5056   3.7246   0.1925   3.5812   0.2519   3.9260   0.2984   18.823   0.6691   19.679   0.7582 -0.8556290 1.011171 
1 1 1   25   14   44 o   8.4078   1.0718   0.7726   0.1738   0.8174   0.2318   0.7151   0.2626   8.8191   1.3140   7.9965   1.6937 0.8225408 2.143629 
1 1 1   25   14   45 o   11.804   0.7017   1.4583   0.1630   1.5801   0.2184   1.3052   0.2449   12.408   0.8799   11.200   1.0934 1.208699 1.403469 
1 1 1   25   14   46 o   9.7796   0.8230   0.9672   0.1564   0.8450   0.1952   1.1865   0.2615   8.9836   1.0865   10.576   1.2364 -1.591995 1.645935 
1 1 1   25   14   47 o   4.5081   1.1764   0.1995   0.1394   0.1688   0.1853   0.2396   0.2117   4.2423   1.6005   4.7739   1.7247 -0.5316429 2.352872 
1 1 1   25   14   48 o   8.1417   0.8823   0.7440   0.1350   0.9196   0.1867   0.5517   0.1954   9.3416   0.9994   6.9418   1.4544 2.399831 1.764660 
1 1 1   25   14   49 o   8.0099   0.7543   0.6882   0.1201   0.7088   0.1629   0.6638   0.1777   8.1744   0.9963   7.8454   1.1328 0.3290601 1.508599 
1 1 1   25   14   50 f   10.041   0.5427   1.0511   0.1087   1.0793   0.1499   1.0199   0.1579   10.200   0.7347   9.8823   0.7989 0.3175592 1.085399 
1 1 1   25   14   51 o   3.0838   0.9135   0.0229   0.0990  -0.0629   0.1336   0.1274   0.1474   2.5260   1.1582   3.6415   1.4131 -1.115546 1.827073 
1 1 1   25   14   52 o   3.0399   0.8905   0.0563   0.0896   0.1028   0.1298   0.0142   0.1237   3.3298   1.3176   2.7500   1.1985 0.5798795 1.781083 
1 1 1   25   14   53 o   2.7334   0.8391   0.0242   0.0851   0.0236   0.1210   0.0247   0.1197   2.7359   1.1889   2.7309   1.1844 0.4943132E-02 1.678167 
1 1 1   25   14   54 o   3.6436   0.8577   0.1584   0.0732   0.1600   0.1029   0.1568   0.1041   3.6589   1.2093   3.6283   1.2166 0.3058195E-01 1.715401 
1 1 1   25   14   55 o   5.3203   0.6890   0.3102   0.0703   0.4539   0.1091   0.2080   0.0920   6.4561   0.8450   4.1846   1.0886 2.271538 1.378048 
1 1 1   25   14   56 o   4.9274   0.4824   0.2279   0.0438   0.1870   0.0513   0.3387   0.0845   4.2290   0.6064   5.6258   0.7506 -1.396842 0.9648864 
1 1 1   25   14   57 o   3.4151   0.7468   0.1374   0.0577   0.0997   0.0883   0.1655   0.0762   3.0583   1.1132   3.7718   0.9958 -0.7134833 1.493552 
1 1 1   25   14   58 o   3.9424   0.6225   0.1920   0.0509   0.0830   0.0801   0.2661   0.0660   2.8595   1.0576   5.0252   0.6568 -2.165620 1.244954 
1 1 1   25   14   59 o   5.2998   0.4562   0.2963   0.0482   0.2813   0.0698   0.3099   0.0666   5.1585   0.6765   5.4410   0.6122 -0.2824855 0.9123767 
1 1 1   25   14   60 o   4.0321   0.5957   0.1829   0.0465   0.1679   0.0669   0.1968   0.0646   3.8466   0.8876   4.2177   0.7948 -0.3710988 1.191438 
1 1 1   25   14   61 o   2.3681   0.6530   0.0453   0.0449   0.0345   0.0643   0.0557   0.0626   2.2705   0.9163   2.4658   0.9306 -0.1953280 1.305987 
1 1 1   25   14   62 f   3.1113   0.5972   0.1085   0.0386   0.1322   0.0554   0.0862   0.0538   3.4328   0.8177   2.7897   0.8705 0.6431096 1.194326 
1 1 1   25   15    0 o   21.929   2.0373   4.9218   1.2585   4.9218   1.2585   4.9218   1.2585   21.929   2.8811   21.929   2.8811 0.000000 0.000000 
1 1 1   25   15    1 o   31.111   1.4746   9.7342   0.9171   10.029   1.2933   9.4362   1.3008   31.588   2.0471   30.635   2.1230 0.9533081 2.949227 
1 1 1   25   15    2 o   49.924   1.0172   24.925   1.0120   25.685   1.5050   24.297   1.3673   50.613   1.4868   49.234   1.3886 1.378212 2.034383 
1 1 1   25   15    3 o  115.086   0.8045  132.662   1.8518  133.640   2.6171  131.681   2.6206  115.512   1.1328  114.660   1.1427 0.8515320 1.609082 
1 1 1   25   15    4 f   54.991   0.8680   30.250   0.9536   29.388   1.3111   31.219   1.3894   54.162   1.2103   55.820   1.2445 -1.658161 1.736021 
1 1 1   25   15    5 o   68.645   0.8656   47.130   1.1849   46.228   1.6081   48.201   1.7527   67.932   1.1836   69.358   1.2635 -1.426064 1.731283 
1 1 1   25   15    6 o   43.384   0.9865   18.868   0.8547   17.524   1.1976   20.263   1.2202   41.807   1.4323   44.962   1.3569 -3.154972 1.973045 
1 1 1   25   15    7 o   15.903   2.3527   2.6473   0.7397   3.4584   1.0516   1.8530   1.0406   18.499   2.8423   13.306   3.7499 5.192990 4.705359 
1 1 1   25   15    8 o   57.211   0.8347   32.715   0.9539   30.878   1.3133   34.765   1.3878   55.516   1.1828   58.907   1.1780 -3.390629 1.669361 
1 1 1   25   15    9 o   46.807   0.9082   21.953   0.8501   21.392   1.1917   22.535   1.2129   46.197   1.2898   47.416   1.2790 -1.219173 1.816449 
1 1 1   25   15   10 o   40.772   1.0268   16.611   0.8340   17.357   1.2459   16.005   1.1227   41.594   1.4977   39.949   1.4052 1.644547 2.053651 
1 1 1   25   15   11 o   27.577   1.3145   7.6410   0.7234   6.9722   1.0093   8.3475   1.0374   26.332   1.9165   28.821   1.7997 -2.489635 2.629009 
1 1 1   25   15   12 o   15.520   2.2966   2.5498   0.6891   2.7341   0.9469   2.3424   1.0048   16.163   3.0408   14.878   3.4426 1.285499 4.593228 
1 1 1   25   15   13 o   59.552   0.7919   35.717   0.9342   36.996   1.2515   34.108   1.4039   60.772   1.0297   58.333   1.2034 2.438698 1.583768 
1 1 1   25   15   14 o   56.804   0.7520   32.371   0.8531   33.473   1.1894   31.204   1.2242   57.804   1.0289   55.804   1.0969 1.999844 1.503900 
1 1 1   25   15   15 o   62.357   0.7081   38.961   0.8824   39.215   1.2273   38.690   1.2696   62.570   0.9808   62.145   1.0215 0.4249535 1.416133 
1 1 1   25   15   16 o   26.891   1.1895   7.2609   0.6389   7.1358   0.8788   7.4013   0.9306   26.648   1.6489   27.134   1.7149 -0.4857750 2.379028 
1 1 1   25   15   17 o   24.762   1.2556   6.1673   0.6217   6.1185   0.8686   6.2187   0.8901   24.663   1.7610   24.862   1.7902 -0.1987858 2.511151 
1 1 1   25   15   18 o   53.935   0.7395   29.108   0.7967   28.265   1.0945   30.060   1.1621   53.107   1.0304   54.764   1.0610 -1.656658 1.479038 
1 1 1   25   15   19 o   28.644   1.1215   8.2806   0.6399   8.7133   0.8823   7.8005   0.9295   29.445   1.4982   27.843   1.6692 1.601660 2.242963 
1 1 1   25   15   20 o   17.074   1.6642   2.9546   0.5680   2.9564   0.7908   2.9527   0.8164   17.083   2.3144   17.065   2.3921 0.1800156E-01 3.328495 
1 1 1   25   15   21 o   31.445   0.9354   9.9321   0.5865   9.9168   0.7993   9.9500   0.8634   31.424   1.2718   31.466   1.3719 -0.4164124E-01 1.870763 
1 1 1   25   15   22 o   54.571   0.6662   29.843   0.7266   29.549   1.0073   30.161   1.0492   54.293   0.9276   54.848   0.9564 -0.5545082 1.332401 
1 1 1   25   15   23 o   31.828   0.8679   10.187   0.5510   10.345   0.7554   10.008   0.8054   32.098   1.1767   31.559   1.2761 0.5392456 1.735833 
1 1 1   25   15   24 o   27.954   0.9330   7.8291   0.5207   7.3805   0.7109   8.3481   0.7647   27.094   1.3119   28.814   1.3270 -1.719618 1.865987 
1 1 1   25   15   25 o   18.019   1.3361   3.3377   0.4737   3.8024   0.6486   2.8062   0.6936   19.408   1.6709   16.629   2.0854 2.778671 2.672200 
1 1 1   25   15   26 o   27.477   0.8812   7.5808   0.4820   7.4516   0.6483   7.7404   0.7206   27.223   1.1907   27.731   1.2993 -0.5079479 1.762378 
1 1 1   25   15   27 o   30.235   0.7918   9.1993   0.4774   9.2801   0.6518   9.1058   0.7012   30.386   1.0725   30.085   1.1653 0.3003902 1.583699 
1 1 1   25   15   28 o   7.1132   1.9069   0.3146   0.4019   0.6765   0.5439  -0.1207   0.5965   8.2834   2.7804   5.9430   2.6105 2.340433 3.813841 
1 1 1   25   15   29 o   26.454   0.8051   7.0525   0.4244   7.8548   0.6062   6.2816   0.5943   27.939   1.0849   24.970   1.1900 2.969784 1.610278 
1 1 1   25   15   30 o   7.9170   1.7552   0.4878   0.3552  -0.0323   0.4729   1.1609   0.5380   5.4647   2.3618   10.369   2.5972 -4.904483 3.510494 
1 1 1   25   15   31 o   9.0306   1.7314   0.8267   0.3363   0.4598   0.4481   1.2998   0.5089   7.0694   2.5136   10.992   2.3818 -3.922235 3.462876 
1 1 1   25   15   32 o   23.413   0.7414   5.5367   0.3438   5.5970   0.4570   5.4582   0.5218   23.574   0.9693   23.252   1.1220 0.3219280 1.482714 
1 1 1   25   15   33 o   7.6237   1.6660   0.5976   0.3072   0.9078   0.4085   0.1938   0.4660   9.1611   2.2443   6.0863   2.4627 3.074794 3.331987 
1 1 1   25   15   34 o   5.8537   1.7023   0.1422   0.3218   0.2166   0.4556   0.0681   0.4545   6.1015   2.4491   5.6059   2.3651 0.4956484 3.404644 
1 1 1   25   15   35 o   31.460   0.6679   10.021   0.4145   9.7969   0.6369   10.185   0.5460   31.129   1.0231   31.790   0.8588 -0.6616287 1.335722 
1 1 1   25   15   36 o   14.136   1.0615   2.0614   0.2982   2.1332   0.4045   1.9758   0.4415   14.432   1.4013   13.841   1.5948 0.5910559 2.122948 
1 1 1   25   15   37 o   7.6920   1.6998   0.6420   0.2782   0.6637   0.3322   0.5911   0.5088   7.7786   2.0904   7.6055   2.6809 0.1730947 3.399565 
1 1 1   25   15   38 o   7.3505   1.6917   0.5781   0.2812   0.5677   0.3622   0.5937   0.4463   7.2309   2.2592   7.4700   2.5187 -0.2391067 3.383396 
1 1 1   25   15   39 o   15.080   0.8757   2.3210   0.2616   2.2377   0.3444   2.4345   0.4022   14.785   1.1647   15.376   1.3079 -0.5903692 1.751371 
1 1 1   25   15   40 o   7.9127   1.3222   0.7021   0.2042   0.7535   0.2659   0.6282   0.3188   8.3340   1.6538   7.4914   2.0634 0.8425636 2.644319 
1 1 1   25   15   41 o   10.758   0.8748   1.1989   0.1857   1.2082   0.2440   1.1861   0.2860   10.838   1.1259   10.678   1.3393 0.1606712 1.749678 
1 1 1   25   15   42 o   13.328   0.6912   1.8223   0.1836   1.8125   0.2490   1.8340   0.2717   13.303   0.9359   13.353   1.0173 -0.5021477E-01 1.382331 
1 1 1   25   15   43 o   20.202   0.4384   4.1255   0.1757   4.0837   0.2339   4.1797   0.2664   20.099   0.5818   20.304   0.6559 -0.2050514 0.8767505 
1 1 1   25   15   44 o   6.3778   1.1946   0.4693   0.1638   0.6529   0.2280   0.2736   0.2354   7.6396   1.5460   5.1160   1.8215 2.523668 2.389131 
1 1 1   25   15   45 o   9.1257   0.8041   0.8768   0.1461   0.8508   0.1961   0.9091   0.2190   8.9943   1.0899   9.2571   1.1826 -0.2628136 1.608224 
1 1 1   25   15   46 o   6.5606   1.1048   0.5148   0.1502   0.6565   0.1993   0.3288   0.2283   7.7883   1.2796   5.3328   1.8014 2.455484 2.209617 
1 1 1   25   15   47 o   9.5221   0.6468   0.9471   0.1221   0.9266   0.1619   0.9741   0.1861   9.4290   0.8584   9.6151   0.9677 -0.1860371 1.293519 
1 1 1   25   15   48 o   5.5230   1.0238   0.3573   0.1140   0.3478   0.1530   0.3692   0.1709   5.4642   1.3951   5.5817   1.4988 -0.1175113 2.047610 
1 1 1   25   15   49 o   8.0537   0.6531   0.6967   0.1033   0.7357   0.1369   0.6449   0.1577   8.3710   0.8174   7.7365   1.0189 0.6344824 1.306248 
1 1 1   25   15   50 o   5.3360   0.9201   0.3364   0.0973   0.2929   0.1316   0.3889   0.1445   4.9451   1.3098   5.7269   1.2924 -0.7817874 1.840131 
1 1 1   25   15   51 f   8.6182   0.4993   0.7935   0.0848   0.8630   0.1142   0.7080   0.1265   9.0919   0.6278   8.1444   0.7767 0.9474812 0.9986520 
1 1 1   25   15   52 o   3.5066   0.9118   0.1381   0.0860   0.0924   0.1243   0.1802   0.1193   3.1744   1.2770   3.8388   1.3019 -0.6644034 1.823630 
1 1 1   25   15   53 o   3.0140   0.8481   0.0807   0.0774   0.0557   0.1116   0.1038   0.1074   2.8538   1.1862   3.1742   1.2123 -0.3204246 1.696151 
1 1 1   25   15   54 o   4.7709   0.6753   0.2584   0.0632   0.2134   0.0890   0.3041   0.0898   4.2598   1.0497   5.2820   0.8497 -1.022222 1.350509 
1 1 1   25   15   55 o   2.6947   0.7466   0.0562   0.0616   0.1006   0.0842   0.0051   0.0903   3.0498   1.0888   2.3395   1.0218 0.7103055 1.493182 
1 1 1   25   15   56 o   2.1996   0.6789  -0.0000   0.0571   0.0238   0.0756  -0.0317   0.0872   2.3064   0.9686   2.0927   0.9515 0.2137525 1.357758 
1 1 1   25   15   57 o   3.4933   0.7700   0.1381   0.0589   0.1743   0.0932   0.1141   0.0759   3.8168   1.1371   3.1697   1.0385 0.6470261 1.539987 
1 1 1   25   15   58 o   2.1694   0.6751  -0.0028   0.0560  -0.0052   0.0874  -0.0011   0.0729   2.2447   0.9916   2.0941   0.9164 0.1506572 1.350197 
1 1 1   25   15   59 o   2.0053   0.6468  -0.0423   0.0585  -0.0830   0.0824  -0.0009   0.0831   1.7899   0.8501   2.2208   0.9750 -0.4309363 1.293551 
1 1 1   25   15   60 o   2.2876   0.6771   0.0240   0.0521   0.0153   0.0732   0.0329   0.0741   2.2132   0.9420   2.3620   0.9728 -0.1487610 1.354172 
1 1 1   25   15   61 o   2.2563   0.6450   0.0334   0.0449   0.0323   0.0597   0.0348   0.0680   2.2001   0.8852   2.3124   0.9385 -0.1123631 1.290080 
1 1 1   25   16    0 o   84.045   0.7614   70.735   1.8092   70.735   1.8092   70.735   1.8092   84.045   1.0767   84.045   1.0767 0.000000 0.000000 
1 1 1   25   16    1 o   16.854   2.1881   2.9696   0.7102   3.0670   1.0189   2.8777   0.9903   17.129   3.0871   16.579   3.1017 0.5499115 4.376131 
1 1 1   25   16    2 o   33.689   1.2179   11.322   0.8123   11.955   1.2543   10.864   1.0660   34.486   1.8186   32.892   1.6204 1.593796 2.435751 
1 1 1   25   16    3 o   28.623   1.3285   8.2501   0.7591   8.0343   1.0990   8.4470   1.0498   28.259   1.9445   28.988   1.8108 -0.7283592 2.657093 
1 1 1   25   16    4 o   36.836   1.1376   13.535   0.8305   14.275   1.2767   12.992   1.0934   37.694   1.6935   35.978   1.5195 1.716415 2.275290 
1 1 1   25   16    5 o   65.075   0.7785   42.433   1.0131   41.886   1.4331   42.979   1.4324   64.655   1.1083   65.494   1.0935 -0.8396759 1.556917 
1 1 1   25   16    6 o   11.483   2.5459   1.3273   0.6763   1.7754   0.9124   0.7811   1.0073   12.968   3.4548   9.9975   3.7404 2.970758 5.091805 
1 1 1   25   16    7 o   48.872   0.8092   23.947   0.7903   25.066   1.1194   22.835   1.1160   50.014   1.1191   47.731   1.1690 2.282742 1.618316 
1 1 1   25   16    8 o   11.300   2.5048   1.2956   0.6368   1.5178   0.8708   1.0402   0.9336   12.047   3.4416   10.554   3.6401 1.492526 5.009521 
1 1 1   25   16    9 o   15.248   2.1739   2.4562   0.6391   2.6503   0.8861   2.2457   0.9227   15.925   2.8885   14.572   3.2497 1.353015 4.347899 
1 1 1   25   16   10 o   44.681   0.8432   20.020   0.7525   19.903   1.0911   20.127   1.0392   44.554   1.2245   44.809   1.1595 -0.2554665 1.686383 
1 1 1   25   16   11 o   21.556   1.4611   4.6818   0.6288   4.3199   0.8794   5.0604   0.8995   20.699   2.1243   22.413   2.0067 -1.713755 2.922266 
1 1 1   25   16   12 o   22.235   1.4412   4.9816   0.6407   4.9360   0.8927   5.0301   0.9200   22.132   2.0168   22.338   2.0592 -0.2062626 2.882305 
1 1 1   25   16   13 o   17.904   1.7536   3.2382   0.6271   3.1161   0.8600   3.3767   0.9163   17.547   2.4506   18.261   2.5089 -0.7136021 3.507151 
1 1 1   25   16   14 o   22.488   1.3771   5.0949   0.6192   4.9645   0.8629   5.2334   0.8890   22.192   1.9443   22.784   1.9509 -0.5925026 2.754274 
1 1 1   25   16   15 o   28.377   1.0883   8.0958   0.6176   8.0803   0.8646   8.1120   0.8824   28.351   1.5248   28.404   1.5533 -0.5269814E-01 2.176668 
1 1 1   25   16   16 o   9.4860   2.3632   0.8022   0.5642   0.5719   0.7933   1.0381   0.8027   8.7248   3.3059   10.247   3.3777 -1.522539 4.726306 
1 1 1   25   16   17 o   64.782   0.6599   42.058   0.8550   41.512   1.2028   42.617   1.2157   64.357   0.9345   65.208   0.9321 -0.8510056 1.319886 
1 1 1   25   16   18 o   27.829   1.0400   7.7868   0.5787   7.5223   0.8092   8.0636   0.8278   27.344   1.4796   28.313   1.4620 -0.9688892 2.080010 
1 1 1   25   16   19 o   10.357   2.2185   1.1112   0.5099   1.3795   0.7029   0.8130   0.7410   11.392   3.0310   9.3225   3.2403 2.069608 4.436975 
1 1 1   25   16   20 o   41.759   0.7221   17.500   0.6027   17.704   0.8401   17.283   0.8650   42.013   0.9999   41.505   1.0420 0.5076408 1.444129 
1 1 1   25   16   21 o   37.662   0.7453   14.246   0.5604   14.452   0.7736   14.018   0.8129   37.953   1.0191   37.371   1.0877 0.5827942 1.490517 
1 1 1   25   16   22 o   47.482   0.6329   22.583   0.5999   22.227   0.8209   22.991   0.8790   47.084   0.8717   47.880   0.9179 -0.7956314 1.265866 
1 1 1   25   16   23 o   12.580   1.8365   1.6810   0.4459   1.6933   0.6082   1.6666   0.6557   12.656   2.4915   12.504   2.6987 0.1529341 3.672966 
1 1 1   25   16   24 o   35.408   0.7102   12.598   0.5025   12.753   0.7001   12.432   0.7218   35.637   0.9823   35.179   1.0259 0.4580498 1.420322 
1 1 1   25   16   25 o   41.838   0.6191   17.579   0.5176   17.870   0.7206   17.270   0.7440   42.199   0.8538   41.477   0.8969 0.7221565 1.238300 
1 1 1   25   16   26 o   17.986   1.1255   3.2992   0.4011   3.4793   0.5417   3.0807   0.5969   18.551   1.4601   17.421   1.7131 1.130600 2.250928 
1 1 1   25   16   27 o   20.014   0.9558   4.0795   0.3794   4.4510   0.5214   3.6616   0.5531   21.006   1.2411   19.022   1.4538 1.984018 1.911516 
1 1 1   25   16   28 o   21.648   0.8473   4.7189   0.3660   4.5904   0.4981   4.8696   0.5396   21.333   1.1673   21.962   1.2284 -0.6290760 1.694599 
1 1 1   25   16   29 o   26.339   0.7060   6.9878   0.3718   7.1871   0.5259   6.7885   0.5258   26.717   0.9841   25.960   1.0126 0.7566509 1.412063 
1 1 1   25   16   30 o   5.7272   1.6679   0.1165   0.3124   0.2454   0.4302  -0.0274   0.4544   6.1110   2.4044   5.3435   2.3124 0.7675657 3.335899 
1 1 1   25   16   31 o   6.3619   1.6125   0.2777   0.2968   0.6544   0.4058  -0.1555   0.4352   7.8519   2.3793   4.8719   2.1770 2.979959 3.224974 
1 1 1   25   16   32 o   14.035   1.1091   1.9879   0.3064   1.8688   0.3949   2.1680   0.4858   13.535   1.4588   14.534   1.6711 -0.9987259 2.218289 
1 1 1   25   16   33 o   5.9221   1.6240   0.2372   0.2739   0.1400   0.3592   0.3724   0.4234   5.3066   2.1563   6.5375   2.4291 -1.230938 3.248084 
1 1 1   25   16   34 o   17.916   0.7723   3.2535   0.2764   3.1759   0.3802   3.3404   0.4026   17.694   1.0743   18.138   1.1098 -0.4437695 1.544606 
1 1 1   25   16   35 o   4.7021   1.4297  -0.0352   0.2467  -0.1804   0.3315   0.1451   0.3694   4.0599   1.8484   5.3443   2.1816 -1.284418 2.859355 
1 1 1   25   16   36 o   9.1885   1.3129   0.9698   0.2330   1.2738   0.3097   0.5730   0.3538   11.124   1.3920   7.2528   2.2265 3.871432 2.625791 
1 1 1   25   16   37 o   6.2500   1.5333   0.3953   0.2379   0.4858   0.3185   0.2811   0.3579   6.7066   2.1228   5.7935   2.2130 0.9131064 3.066546 
1 1 1   25   16   38 o   3.7989   1.2415  -0.2147   0.2211  -0.1902   0.2962  -0.2455   0.3323   3.7352   1.7177   3.8627   1.7929 -0.1275651 2.482945 
1 1 1   25   16   39 o   8.7889   1.2157   0.8957   0.1991   1.0586   0.2527   0.6291   0.3233   10.118   1.2488   7.4598   2.0863 2.658285 2.431444 
1 1 1   25   16   40 o   12.868   0.8808   1.7366   0.2246   1.8532   0.3049   1.5982   0.3320   13.386   1.1388   12.351   1.3441 1.035174 1.761672 
1 1 1   25   16   41 o   6.1002   1.4166   0.4088   0.2032   0.3006   0.2817   0.5263   0.2935   5.4532   1.9876   6.7472   2.0191 -1.293939 2.833292 
1 1 1   25   16   42 o   11.132   0.7469   1.2806   0.1653   1.2221   0.2205   1.3558   0.2499   10.859   1.0154   11.405   1.0955 -0.5458050 1.493745 
1 1 1   25   16   43 o   5.1976   1.2260   0.2917   0.1533   0.3945   0.2203   0.1950   0.2136   5.8429   1.7493   4.5523   1.7183 1.290597 2.452039 
1 1 1   25   16   44 o   5.1594   1.1633   0.3030   0.1378   0.3661   0.1914   0.2350   0.1987   5.6172   1.6165   4.7016   1.6735 0.9155626 2.326682 
1 1 1   25   16   45 o   3.4316   1.0319   0.0384   0.1243   0.0682   0.1703   0.0043   0.1819   3.5417   1.4682   3.3215   1.4504 0.2202210 2.063806 
1 1 1   25   16   46 o   11.529   0.5299   1.4130   0.1181   1.5856   0.1554   1.1769   0.1818   12.444   0.6245   10.613   0.8563 1.831413 1.059841 
1 1 1   25   16   47 o   8.9221   0.6336   0.8613   0.1089   0.9457   0.1416   0.7388   0.1705   9.5453   0.7417   8.2989   1.0275 1.246325 1.267222 
1 1 1   25   16   48 o   10.901   0.4543   1.2308   0.0987   1.2581   0.1353   1.1997   0.1444   11.047   0.6124   10.755   0.6713 0.2920647 0.9086459 
1 1 1   25   16   49 o   8.6347   0.5048   0.7804   0.0862   0.7610   0.1134   0.8070   0.1328   8.5363   0.6642   8.7331   0.7602 -0.1968498 1.009508 
1 1 1   25   16   50 o   3.9192   0.9025   0.1879   0.0810   0.1911   0.1094   0.1841   0.1206   3.9573   1.2425   3.8812   1.3092 0.7608628E-01 1.804944 
1 1 1   25   16   51 o   4.5211   0.8234   0.2470   0.0751   0.2686   0.1073   0.2263   0.1052   4.7295   1.1447   4.3127   1.1838 0.4168596 1.646705 
1 1 1   25   16   52 o   8.6204   0.3538   0.7704   0.0606   0.8167   0.0829   0.7173   0.0888   8.9181   0.4646   8.3226   0.5336 0.5954962 0.7075084 
1 1 1   25   16   53 o   2.8980   0.7623   0.0785   0.0615   0.1261   0.0878   0.0325   0.0863   3.3150   1.1169   2.4811   1.0377 0.8338585 1.524576 
1 1 1   25   16   54 o   4.0706   0.6847   0.1914   0.0550   0.1982   0.0772   0.1844   0.0783   4.1553   0.9495   3.9859   0.9867 0.1693923 1.369323 
1 1 1   25   16   55 o   2.1696   0.6575   0.0099   0.0510  -0.0019   0.0700   0.0232   0.0745   2.0508   0.8977   2.2885   0.9610 -0.2377329 1.315074 
1 1 1   25   16   56 o   2.0503   0.6276  -0.0039   0.0492   0.0315   0.0676  -0.0435   0.0717   2.2808   0.9327   1.8198   0.8401 0.4610239 1.255254 
1 1 1   25   16   57 o   2.9791   0.6373   0.1022   0.0414   0.1154   0.0512   0.0772   0.0701   3.2117   0.7993   2.7465   0.9927 0.4652133 1.274503 
1 1 1   25   16   58 o   2.8172   0.6569   0.0787   0.0476   0.0191   0.0675   0.1376   0.0671   2.1751   0.9141   3.4594   0.9436 -1.284381 1.313787 
1 1 1   25   16   59 o   2.9504   0.6456   0.0974   0.0421   0.0866   0.0597   0.1081   0.0594   2.8103   0.9214   3.0905   0.9046 -0.2802091 1.291211 
1 1 1   25   16   60 o   1.9811   0.5964   0.0084   0.0414   0.0205   0.0609  -0.0020   0.0566   2.1052   0.8756   1.8569   0.8099 0.2483066 1.192733 
1 1 1   25   17    0 o   34.142   0.9811   11.736   0.9440   11.736   0.9440   11.736   0.9440   34.142   1.3875   34.142   1.3875 0.000000 0.000000 
1 1 1   25   17    1 o   52.760   0.7416   27.887   0.7824   28.238   1.1224   27.555   1.0911   53.082   1.0572   52.438   1.0404 0.6434097 1.483289 
1 1 1   25   17    2 o   34.626   0.9812   12.015   0.6785   12.376   0.9920   11.697   0.9300   35.111   1.4126   34.140   1.3620 0.9717522 1.962323 
1 1 1   25   17    3 o   51.634   0.8522   26.593   0.8553   27.342   1.3921   26.140   1.0841   52.198   1.3335   51.071   1.0613 1.127331 1.704308 
1 1 1   25   17    4 o   9.0183   2.4375   0.5699   0.6179   0.3708   0.8801   0.7634   0.8678   8.4955   3.4063   9.5411   3.4874 -1.045588 4.874928 
1 1 1   25   17    5 o   32.123   1.0638   10.369   0.6829   9.8322   0.9614   10.915   0.9701   31.281   1.5368   32.966   1.4713 -1.684326 2.127566 
1 1 1   25   17    6 o   72.352   0.7463   52.507   1.0766   52.957   1.4696   51.986   1.5817   72.694   1.0108   72.011   1.0982 0.6828613 1.492577 
1 1 1   25   17    7 o   29.845   1.2094   9.0261   0.7165   10.038   0.9975   7.9480   1.0297   31.598   1.5784   28.091   1.8329 3.507154 2.418841 
1 1 1   25   17    8 o   70.213   0.7115   49.403   0.9990   49.940   1.4247   48.883   1.4012   70.588   1.0092   69.838   1.0032 0.7504272 1.422963 
1 1 1   25   17    9 o   76.161   0.6758   58.120   1.0293   57.480   1.4460   58.778   1.4655   75.736   0.9546   76.586   0.9568 -0.8505096 1.351575 
1 1 1   25   17   10 o   45.475   0.8632   20.650   0.7817   21.836   1.1717   19.699   1.0495   46.640   1.2561   44.309   1.1843 2.331547 1.726351 
1 1 1   25   17   11 o   54.820   0.6704   30.086   0.7346   29.068   1.0180   31.191   1.0611   53.854   0.9452   55.785   0.9510 -1.931156 1.340816 
1 1 1   25   17   12 o   18.631   1.4907   3.5094   0.5549   3.4648   0.7650   3.5588   0.8060   18.510   2.0665   18.751   2.1491 -0.2407036 2.981497 
1 1 1   25   17   13 o   20.220   1.3789   4.1236   0.5556   4.0450   0.7509   4.2185   0.8258   20.016   1.8759   20.425   2.0215 -0.4090462 2.757803 
1 1 1   25   17   14 o   14.626   1.8086   2.2220   0.5148   2.3344   0.7061   2.0945   0.7522   15.162   2.3287   14.090   2.7679 1.072055 3.617210 
1 1 1   25   17   15 f   84.526   0.6194   71.595   1.0468   71.076   1.4604   72.143   1.5013   84.213   0.8671   84.839   0.8848 -0.6260376 1.238829 
1 1 1   25   17   16 o   19.252   1.3169   3.7374   0.5065   3.5222   0.6986   3.9757   0.7353   18.668   1.8711   19.836   1.8535 -1.167418 2.633724 
1 1 1   25   17   17 o   11.648   2.0747   1.4489   0.4837   1.5210   0.6735   1.3721   0.6952   11.946   2.8539   11.349   3.0120 0.5968180 4.149324 
1 1 1   25   17   18 o   51.115   0.6443   26.197   0.6585   26.868   0.9364   25.541   0.9263   51.763   0.9045   50.467   0.9178 1.296165 1.288576 
1 1 1   25   17   19 o   37.128   0.7381   13.839   0.5479   13.351   0.7703   14.337   0.7793   36.465   1.0563   37.791   1.0311 -1.326260 1.476106 
1 1 1   25   17   20 o   76.614   0.6039   58.842   0.9249   59.819   1.3326   57.934   1.2848   77.225   0.8628   76.003   0.8452 1.221992 1.207826 
1 1 1   25   17   21 o   32.824   0.7620   10.821   0.4999   10.560   0.6927   11.105   0.7222   32.412   1.0685   33.235   1.0865 -0.8232689 1.523905 
1 1 1   25   17   22 o   19.550   1.1157   3.8806   0.4347   4.1666   0.6076   3.5806   0.6223   20.302   1.4965   18.798   1.6551 1.504131 2.231384 
1 1 1   25   17   23 o   26.464   0.8301   7.0611   0.4389   7.3340   0.6154   6.7786   0.6261   26.991   1.1401   25.938   1.2069 1.052618 1.660271 
1 1 1   25   17   24 o   34.766   0.6563   12.148   0.4562   12.406   0.6436   11.887   0.6469   35.140   0.9158   34.392   0.9404 0.7477341 1.312648 
1 1 1   25   17   25 o   28.607   0.7235   8.2274   0.4128   8.1100   0.5615   8.3655   0.6090   28.392   0.9888   28.823   1.0564 -0.4315796 1.446999 
1 1 1   25   17   26 o   8.1919   1.7257   0.6019   0.3396   0.1347   0.4532   1.1999   0.5127   5.8510   2.4071   10.533   2.4735 -4.681808 3.451475 
1 1 1   25   17   27 o   21.843   0.8045   4.8032   0.3509   4.5630   0.4793   5.0805   0.5150   21.259   1.1274   22.428   1.1481 -1.169184 1.609069 
1 1 1   25   17   28 o   8.6019   1.7413   0.7938   0.3140   0.7466   0.4257   0.8503   0.4652   8.3399   2.4140   8.8640   2.5103 -0.5240412 3.482677 
1 1 1   25   17   29 o   14.163   1.1407   2.0576   0.3214   2.3055   0.4564   1.8135   0.4528   15.030   1.5182   13.295   1.7030 1.734635 2.281447 
1 1 1   25   17   30 o   12.281   1.2284   1.5279   0.2987   1.2701   0.3970   1.8644   0.4536   11.095   1.7890   13.466   1.6840 -2.371398 2.456891 
1 1 1   25   17   31 o   18.012   0.8272   3.2551   0.2960   2.8147   0.3960   3.8125   0.4456   16.644   1.1897   19.381   1.1495 -2.736816 1.654326 
1 1 1   25   17   32 o   18.562   0.8172   3.4528   0.2946   3.2964   0.3709   3.7204   0.4850   18.033   1.0282   19.091   1.2704 -1.057346 1.634361 
1 1 1   25   17   33 o   17.054   0.7714   2.9531   0.2608   2.9287   0.3460   2.9854   0.3968   16.990   1.0182   17.117   1.1591 -0.1273785 1.542774 
1 1 1   25   17   34 o   22.250   0.7135   5.0733   0.3074   4.8404   0.4951   5.2194   0.3923   21.785   1.1362   22.716   0.8634 -0.9307899 1.427055 
1 1 1   25   17   35 o   5.4588   1.4611   0.2411   0.2211   0.1554   0.3044   0.3368   0.3218   4.9968   2.0034   5.9208   2.1275 -0.9239450 2.922285 
1 1 1   25   17   36 o   17.815   0.6221   3.2089   0.2201   3.1213   0.2924   3.3234   0.3342   17.550   0.8332   18.081   0.9241 -0.5315876 1.244250 
1 1 1   25   17   37 o   6.4115   1.4016   0.4557   0.2024   0.5487   0.2688   0.3337   0.3078   7.0163   1.8777   5.8067   2.0814 1.209641 2.803210 
1 1 1   25   17   38 o   8.4495   1.1720   0.7666   0.1938   0.6260   0.2599   0.9426   0.2908   7.4785   1.7640   9.4205   1.5437 -1.941967 2.344079 
1 1 1   25   17   39 o   18.405   0.5178   3.4518   0.1901   3.7087   0.2669   3.1874   0.2707   19.116   0.6980   17.695   0.7650 1.420477 1.035592 
1 1 1   25   17   40 o   4.0239   1.2125   0.0420   0.1715   0.0150   0.2341   0.0733   0.2518   3.8456   1.6620   4.2021   1.7659 -0.3565745 2.425024 
1 1 1   25   17   41 o   17.700   0.4704   3.2024   0.1655   3.3429   0.2251   3.0372   0.2441   18.145   0.6204   17.256   0.7072 0.8886242 0.9407660 
1 1 1   25   17   42 o   5.2134   1.2820   0.2882   0.1692   0.4250   0.2462   0.1657   0.2330   5.9807   1.8616   4.4462   1.7632 1.534518 2.564054 
1 1 1   25   17   43 o   3.2819   1.0455  -0.0893   0.1486  -0.2149   0.2049   0.0500   0.2158   2.7932   1.3321   3.7707   1.6117 -0.9775307 2.090973 
1 1 1   25   17   44 o   5.0330   1.0949   0.2960   0.1253   0.3790   0.1721   0.2024   0.1829   5.6862   1.4941   4.3798   1.6009 1.306380 2.189778 
1 1 1   25   17   45 o   3.6069   1.0322   0.0865   0.1153   0.0398   0.1514   0.1511   0.1780   3.2100   1.3603   4.0038   1.5530 -0.7937984 2.064478 
1 1 1   25   17   46 o   3.3163   0.9271   0.0576   0.1025   0.1778   0.1378  -0.0911   0.1533   4.0025   1.3968   2.6302   1.2196 1.372297 1.854298 
1 1 1   25   17   47 o   2.7378   0.8603  -0.0133   0.0954   0.0254   0.1244  -0.0687   0.1488   2.8403   1.2192   2.6353   1.2141 0.2049799 1.720638 
1 1 1   25   17   48 o   6.2568   0.6719   0.4290   0.0838   0.4056   0.1134   0.4572   0.1245   6.0804   0.9325   6.4332   0.9676 -0.3528619 1.343807 
1 1 1   25   17   49 o   4.0979   0.8730   0.2032   0.0781   0.1620   0.1060   0.2522   0.1156   3.6770   1.2277   4.5188   1.2416 -0.8417780 1.746052 
1 1 1   25   17   50 o   2.9709   0.8231   0.0653   0.0740   0.0055   0.0983   0.1432   0.1122   2.4267   1.0629   3.5152   1.2571 -1.088492 1.646244 
1 1 1   25   17   51 o   2.7027   0.7588   0.0436   0.0651  -0.0184   0.0893   0.1141   0.0952   2.1892   0.9820   3.2163   1.1571 -1.027128 1.517589 
1 1 1   25   17   52 o   3.9838   0.7145   0.1841   0.0575   0.1498   0.0792   0.2222   0.0835   3.5774   1.0432   4.3902   0.9766 -0.8127999 1.428959 
1 1 1   25   17   53 o   4.8868   0.5458   0.2569   0.0520   0.2254   0.0702   0.2954   0.0774   4.5136   0.8064   5.2601   0.7357 -0.7464871 1.091557 
1 1 1   25   17   54 f   3.7015   0.6514   0.1566   0.0497   0.1025   0.0692   0.2140   0.0713   3.0254   0.9919   4.3776   0.8447 -1.352201 1.302873 
1 1 1   25   17   55 o   3.2990   0.6612   0.1241   0.0462   0.0986   0.0650   0.1503   0.0658   2.9714   0.9607   3.6267   0.9087 -0.6553459 1.322334 
1 1 1   25   17   56 o   2.1002   0.6258   0.0109   0.0466   0.0416   0.0617  -0.0301   0.0713   2.3115   0.9100   1.8890   0.8593 0.4224894 1.251636 
1 1 1   25   17   57 o   5.8886   0.2658   0.3663   0.0258   0.3777   0.0295   0.3286   0.0536   6.1234   0.2406   5.6538   0.4739 0.4695573 0.5315146 
1 1 1   25   17   58 o   2.6715   0.6642   0.0742   0.0442   0.0657   0.0633   0.0823   0.0617   2.5794   0.9420   2.7637   0.9365 -0.1843059 1.328340 
1 1 1   25   17   59 o   2.1041   0.6108   0.0173   0.0433  -0.0228   0.0643   0.0508   0.0587   1.8284   0.8260   2.3798   0.9001 -0.5514090 1.221642 
1 1 1   25   18    0 o   14.697   1.9983   2.3954   0.7439   2.3954   0.7439   2.3954   0.7439   14.697   2.8261   14.697   2.8261 0.000000 0.000000 
1 1 1   25   18    1 o   55.919   0.6688   31.328   0.7477   32.618   1.0701   30.097   1.0451   57.045   0.9380   54.794   0.9537 2.250854 1.337627 
1 1 1   25   18    2 o   30.114   0.9822   9.1039   0.5910   9.7125   0.8513   8.5378   0.8210   31.086   1.3693   29.141   1.4086 1.944601 1.964482 
1 1 1   25   18    3 o   46.920   0.7193   22.070   0.6749   22.661   0.9636   21.501   0.9456   47.537   1.0135   46.304   1.0211 1.233669 1.438667 
1 1 1   25   18    4 o   26.020   1.1140   6.8164   0.5797   6.7113   0.8161   6.9235   0.8236   25.817   1.5805   26.223   1.5704 -0.4061279 2.228027 
1 1 1   25   18    5 o   33.988   0.9286   11.603   0.6311   11.395   0.8820   11.822   0.9033   33.676   1.3096   34.300   1.3168 -0.6239281 1.857113 
1 1 1   25   18    6 o   8.0001   2.2871   0.2041   0.5829  -0.1900   0.7944   0.6640   0.8581   6.8252   3.0051   9.1751   3.4484 -2.349837 4.574115 
1 1 1   25   18    7 o   30.689   1.0560   9.4296   0.6401   9.1772   0.8366   9.7860   0.9941   30.210   1.3847   31.168   1.5947 -0.9580021 2.111999 
1 1 1   25   18    8 o   23.315   1.2277   5.4814   0.5723   5.6482   0.8186   5.3219   0.8005   23.662   1.7297   22.967   1.7428 0.6952419 2.455480 
1 1 1   25   18    9 o   10.528   2.3642   1.1061   0.5711   1.4539   0.8218   0.7813   0.7941   11.709   3.3431   9.3468   3.3438 2.361833 4.728361 
1 1 1   25   18   10 o   17.766   1.6498   3.1974   0.5846   3.3526   0.8662   3.0677   0.7922   18.153   2.3857   17.378   2.2793 0.7755356 3.299526 
1 1 1   25   18   11 o   35.668   0.8579   12.790   0.6115   12.395   0.8729   13.171   0.8569   35.123   1.2426   36.213   1.1832 -1.089993 1.715817 
1 1 1   25   18   12 o   10.219   2.1990   1.0376   0.5313   0.4048   0.7660   1.6243   0.7376   8.1135   3.2034   12.325   3.0133 -4.211684 4.397903 
1 1 1   25   18   13 o   49.632   0.6438   24.691   0.6385   24.446   0.8829   24.960   0.9244   49.376   0.8941   49.888   0.9265 -0.5115852 1.287551 
1 1 1   25   18   14 o   7.5025   2.0794   0.3575   0.4533   0.3119   0.6170   0.4111   0.6681   7.2499   2.8710   7.7550   3.0087 -0.5051327 4.158712 
1 1 1   25   18   15 o   8.3238   2.1088   0.6200   0.4469   0.6976   0.6115   0.5311   0.6547   8.5578   2.9466   8.0898   3.0177 0.4680262 4.217690 
1 1 1   25   18   16 o   18.683   1.2177   3.5315   0.4539   3.4936   0.6194   3.5755   0.6671   18.582   1.6667   18.784   1.7757 -0.2017021 2.435403 
1 1 1   25   18   17 o   11.311   1.9204   1.3713   0.4289   1.3385   0.5870   1.4089   0.6281   11.173   2.6613   11.448   2.7693 -0.2750273 3.840832 
1 1 1   25   18   18 o   14.709   1.4335   2.2026   0.4213   2.0980   0.5817   2.3181   0.6110   14.342   2.0280   15.076   2.0264 -0.7336864 2.866951 
1 1 1   25   18   19 o   30.069   0.7389   9.0590   0.4435   8.5350   0.6055   9.6658   0.6515   29.135   1.0391   31.003   1.0507 -1.868052 1.477706 
1 1 1   25   18   20 o   43.347   0.5799   18.852   0.5025   18.665   0.6984   19.053   0.7235   43.126   0.8097   43.568   0.8304 -0.4421501 1.159799 
1 1 1   25   18   21 o   6.0525   1.7969   0.0752   0.3703   0.1758   0.5085  -0.0386   0.5404   6.2799   2.5609   5.8251   2.5214 0.4548078 3.593845 
1 1 1   25   18   22 o   12.846   1.3838   1.6816   0.3542   1.4956   0.4830   1.8980   0.5210   12.075   2.0001   13.617   1.9129 -1.542372 2.767598 
1 1 1   25   18   23 o   5.4003   1.6482  -0.1537   0.3435  -0.5010   0.4724   0.2361   0.5005   4.3834   2.0637   6.4172   2.5705 -2.033809 3.296406 
1 1 1   25   18   24 o   27.199   0.6787   7.4562   0.3684   7.5565   0.5065   7.3435   0.5367   27.400   0.9242   26.997   0.9941 0.4025555 1.357316 
1 1 1   25   18   25 o   13.268   1.2627   1.8079   0.3344   1.8327   0.4603   1.7801   0.4866   13.377   1.7204   13.159   1.8489 0.2173948 2.525463 
1 1 1   25   18   26 o   10.466   1.5800   1.1800   0.3203   1.1173   0.4390   1.2514   0.4683   10.167   2.2205   10.765   2.2483 -0.5981474 3.159958 
1 1 1   25   18   27 o   18.930   0.8639   3.6311   0.3254   3.5977   0.4374   3.6725   0.4869   18.846   1.1604   19.014   1.2802 -0.1685429 1.727851 
1 1 1   25   18   28 o   12.521   1.3003   1.6841   0.3080   2.0340   0.4244   1.2945   0.4478   14.090   1.5060   10.951   2.1202 3.138515 2.600625 
1 1 1   25   18   29 o   22.176   0.7049   4.9456   0.3115   4.6065   0.4193   5.3635   0.4654   21.337   0.9825   23.015   1.0111 -1.678705 1.409806 
1 1 1   25   18   30 o   24.382   0.6043   6.0121   0.2926   6.0798   0.3927   5.9275   0.4389   24.551   0.7998   24.213   0.9062 0.3389111 1.208695 
1 1 1   25   18   31 o   34.743   0.4895   12.159   0.3390   12.203   0.4615   12.107   0.4996   34.822   0.6627   34.664   0.7206 0.1572952 0.9789730 
1 1 1   25   18   32 o   21.985   0.6385   4.8703   0.2774   4.7289   0.3632   5.0684   0.4299   21.624   0.8398   22.347   0.9619 -0.7236233 1.276918 
1 1 1   25   18   33 o   5.5620   1.6563   0.0837   0.2960   0.2802   0.5237  -0.0086   0.3589   6.4172   2.6050   4.7068   2.0462 1.710479 3.312545 
1 1 1   25   18   34 o   21.431   0.5687   4.6776   0.2422   4.9758   0.3319   4.3376   0.3544   22.184   0.7480   20.677   0.8569 1.506712 1.137466 
1 1 1   25   18   35 f   7.0397   1.3286   0.5499   0.2047   0.8167   0.2879   0.2771   0.2911   8.6240   1.7301   5.4554   2.0167 3.168545 2.657163 
1 1 1   25   18   36 o   15.128   0.7066   2.3535   0.2092   2.3706   0.2703   2.3280   0.3305   15.238   0.8869   15.017   1.1002 0.2205210 1.413210 
1 1 1   25   18   37 o   8.7634   1.0651   0.8650   0.1755   1.1011   0.2408   0.5974   0.2564   10.278   1.1716   7.2491   1.7791 3.028757 2.130183 
1 1 1   25   18   38 o   4.0643   1.2051   0.0520   0.1649  -0.0197   0.2178   0.1484   0.2525   3.5879   1.5766   4.5407   1.8229 -0.9527242 2.410106 
1 1 1   25   18   39 o   8.2658   1.0182   0.7512   0.1605   0.7621   0.2079   0.7351   0.2527   8.4806   1.2256   8.0510   1.6264 0.4296083 2.036458 
1 1 1   25   18   40 o   11.776   0.6228   1.4445   0.1451   1.5087   0.1946   1.3640   0.2178   12.106   0.8039   11.445   0.9515 0.6606045 1.245594 
1 1 1   25   18   41 o   11.494   0.6062   1.3895   0.1373   1.5859   0.1891   1.1707   0.1996   12.409   0.7618   10.580   0.9431 1.828845 1.212356 
1 1 1   25   18   42 o   4.4314   1.1262   0.1985   0.1310   0.1102   0.1805   0.2971   0.1906   3.8180   1.5377   5.0448   1.6458 -1.226799 2.252385 
1 1 1   25   18   43 o   8.2987   0.7209   0.7458   0.1174   0.8609   0.1614   0.6165   0.1710   9.0507   0.8915   7.5468   1.1331 1.503875 1.441744 
1 1 1   25   18   44 o   3.9051   1.0782   0.1370   0.1217   0.0924   0.1618   0.1950   0.1847   3.5467   1.4453   4.2635   1.6003 -0.7167752 2.156338 
1 1 1   25   18   45 o   2.7641   0.8863  -0.0428   0.1065  -0.0307   0.1478  -0.0558   0.1536   2.7877   1.2563   2.7404   1.2506 0.4721236E-01 1.772639 
1 1 1   25   18   46 o   5.0312   0.9026   0.3102   0.0930   0.2305   0.1336   0.3849   0.1294   4.3282   1.3755   5.7343   1.1692 -1.406081 1.805281 
1 1 1   25   18   47 o   10.081   0.4041   1.0615   0.0811   1.1127   0.1114   1.0039   0.1183   10.363   0.5376   9.7991   0.6036 0.5644159 0.8082524 
1 1 1   25   18   48 o   4.4366   0.8309   0.2388   0.0747   0.2391   0.1013   0.2385   0.1107   4.4641   1.1322   4.4090   1.2165 0.5512810E-01 1.661887 
1 1 1   25   18   49 o   8.5711   0.4845   0.7933   0.0804   0.6985   0.1255   0.8594   0.1048   8.0585   0.7786   9.0836   0.5769 -1.025146 0.9690334 
1 1 1   25   18   50 o   3.7037   0.7566   0.1670   0.0670   0.2439   0.0871   0.0557   0.1048   4.6037   0.9760   2.8038   1.1563 1.799886 1.513169 
1 1 1   25   18   51 o   2.5522   0.7330   0.0417   0.0594   0.0134   0.0818   0.0732   0.0864   2.2989   0.9879   2.8056   1.0831 -0.5066481 1.465952 
1 1 1   25   18   52 o   2.4831   0.6995   0.0372   0.0542  -0.0046   0.0741   0.0854   0.0796   2.0858   0.9181   2.8803   1.0557 -0.7945640 1.399065 
1 1 1   25   18   53 o   3.4044   0.6430   0.1339   0.0482   0.1940   0.0663   0.0663   0.0703   4.1743   0.8238   2.6344   0.9876 1.539867 1.286030 
1 1 1   25   18   54 o   6.1913   0.4040   0.4064   0.0490   0.3413   0.0727   0.4604   0.0663   5.6988   0.6381   6.6838   0.4957 -0.9849262 0.8080497 
1 1 1   25   18   55 o   2.9269   0.6455   0.0958   0.0418   0.0934   0.0580   0.0983   0.0604   2.8937   0.9038   2.9600   0.9219 -0.6625891E-01 1.291020 
1 1 1   25   18   56 o   1.9352   0.6128  -0.0247   0.0499   0.0099   0.0716  -0.0574   0.0696   2.1549   0.9251   1.7155   0.8040 0.4393959 1.225652 
1 1 1   25   18   57 f   2.1076   0.6230   0.0170   0.0443   0.0340   0.0634   0.0008   0.0619   2.2575   0.9107   1.9576   0.8504 0.2999663 1.245982 
1 1 1   25   19    0 f   17.620   1.3976   3.2398   0.6814   3.2398   0.6814   3.2398   0.6814   17.620   1.9765   17.620   1.9765 0.000000 0.000000 
1 1 1   25   19    1 o   15.497   1.5505   2.4404   0.4805   2.4282   0.6848   2.4521   0.6744   15.457   2.2152   15.538   2.1700 -0.8088112E-01 3.100965 
1 1 1   25   19    2 o   9.7860   2.1873   0.9653   0.4862   1.2064   0.6966   0.7363   0.6788   10.688   3.0865   8.8844   3.1001 1.803181 4.374614 
1 1 1   25   19    3 o   35.529   0.7701   12.670   0.5471   12.830   0.7846   12.519   0.7633   35.746   1.0974   35.312   1.0808 0.4343987 1.540263 
1 1 1   25   19    4 o   35.516   0.7990   12.675   0.5671   12.499   0.8146   12.840   0.7899   35.274   1.1547   35.758   1.1046 -0.4839592 1.597964 
1 1 1   25   19    5 o   48.715   0.6729   23.732   0.6524   23.093   0.8751   24.532   0.9787   47.985   0.9119   49.444   0.9897 -1.459667 1.345793 
1 1 1   25   19    6 o   10.575   2.0999   1.1843   0.4772   1.5464   0.6646   0.7991   0.6856   12.033   2.8098   9.1168   3.1216 2.916211 4.199891 
1 1 1   25   19    7 o   52.205   0.6158   27.338   0.6428   27.667   0.9011   26.997   0.9171   52.527   0.8578   51.883   0.8838 0.6445999 1.231617 
1 1 1   25   19    8 o   9.4462   2.1958   0.8956   0.4788   0.8966   0.6524   0.8945   0.7049   9.4043   3.0442   9.4880   3.1652 -0.8375835E-01 4.391557 
1 1 1   25   19    9 o   12.634   1.9710   1.7086   0.4850   1.8046   0.6850   1.6120   0.6868   13.008   2.7211   12.260   2.8523 0.7477264 3.942075 
1 1 1   25   19   10 o   20.027   1.2669   4.1129   0.5014   3.5667   0.7315   4.5968   0.6886   18.733   1.9526   21.321   1.6148 -2.588074 2.533795 
1 1 1   25   19   11 o   26.837   0.9338   7.2588   0.5012   7.3355   0.7102   7.1826   0.7074   26.979   1.3163   26.695   1.3250 0.2839603 1.867677 
1 1 1   25   19   12 o   10.187   2.0880   1.1134   0.4537   1.2719   0.6123   0.9204   0.6756   10.875   2.7993   9.4993   3.0988 1.375352 4.175964 
1 1 1   25   19   13 o   22.806   1.0935   5.2714   0.4979   5.0222   0.7140   5.5072   0.6946   22.271   1.6029   23.342   1.4879 -1.070677 2.187043 
1 1 1   25   19   14 o   14.213   1.6038   2.0721   0.4558   2.1146   0.6508   2.0312   0.6386   14.356   2.2668   14.069   2.2694 0.2864552 3.207584 
1 1 1   25   19   15 o   7.9936   2.0747   0.5440   0.4399   0.3787   0.6291   0.7022   0.6154   7.4531   2.9138   8.5340   2.9543 -1.080879 4.149466 
1 1 1   25   19   16 o   8.4415   1.9858   0.7080   0.3911   0.6321   0.5290   0.7994   0.5809   8.0463   2.7420   8.8367   2.8733 -0.7903395 3.971653 
1 1 1   25   19   17 o   7.3018   1.8727   0.4454   0.3667   0.6840   0.5024   0.1733   0.5366   8.1988   2.6722   6.4048   2.6244 1.794023 3.745375 
1 1 1   25   19   18 f   35.147   0.6114   12.391   0.4293   11.989   0.5898   12.845   0.6260   34.543   0.8537   35.751   0.8755 -1.207954 1.222862 
1 1 1   25   19   19 o   14.229   1.2548   2.0777   0.3553   2.1890   0.4878   1.9519   0.5185   14.655   1.6643   13.803   1.8782 0.8520536 2.509534 
1 1 1   25   19   20 o   23.327   0.7724   5.4915   0.3599   5.5250   0.4979   5.4549   0.5209   23.407   1.0635   23.247   1.1203 0.1596642 1.544742 
1 1 1   25   19   21 o   34.442   0.5728   11.929   0.3939   12.011   0.5429   11.837   0.5726   34.573   0.7851   34.310   0.8344 0.2626953 1.145686 
1 1 1   25   19   22 o   25.463   0.6863   6.5023   0.3486   6.0385   0.4735   7.0514   0.5152   24.477   0.9672   26.449   0.9739 -1.971937 1.372603 
1 1 1   25   19   23 o   19.423   0.8627   3.8440   0.3330   4.0755   0.4556   3.5785   0.4879   20.072   1.1350   18.774   1.2994 1.297102 1.725318 
1 1 1   25   19   24 o   23.604   0.7001   5.6096   0.3287   5.4835   0.4401   5.7687   0.4943   23.315   0.9439   23.893   1.0343 -0.5780354 1.400260 
1 1 1   25   19   25 o   30.890   0.5669   9.6054   0.3497   9.5460   0.4807   9.6723   0.5097   30.795   0.7805   30.986   0.8224 -0.1918602 1.133817 
1 1 1   25   19   26 o   29.075   0.5831   8.5092   0.3360   8.4175   0.4452   8.6306   0.5122   28.909   0.7700   29.242   0.8758 -0.3328953 1.166113 
1 1 1   25   19   27 f   20.743   0.6924   4.3815   0.2850   4.5897   0.3857   4.1313   0.4230   21.307   0.9052   20.178   1.0480 1.129101 1.384824 
1 1 1   25   19   28 o   16.369   0.8734   2.7367   0.2851   2.7254   0.3883   2.7500   0.4200   16.345   1.1877   16.392   1.2810 -0.4725266E-01 1.746882 
1 1 1   25   19   29 o   5.3419   1.4858   0.1309   0.2547   0.3999   0.3493  -0.1745   0.3721   6.3405   2.2227   4.3433   1.9724 1.997173 2.971620 
1 1 1   25   19   30 o   5.8583   1.5347   0.3112   0.2405   0.3668   0.3264   0.2451   0.3557   6.0865   2.1473   5.6301   2.1932 0.4563355 3.069338 
1 1 1   25   19   31 o   13.484   0.8454   1.8616   0.2274   1.7896   0.3087   1.9470   0.3363   13.208   1.1685   13.760   1.2219 -0.5521860 1.690718 
1 1 1   25   19   32 o   15.328   0.8716   2.4090   0.2550   2.4717   0.4321   2.3754   0.3159   15.411   1.4018   15.244   1.0362 0.1673651 1.743190 
1 1 1   25   19   33 o   19.012   0.5456   3.6893   0.2056   3.8774   0.2772   3.4596   0.3064   19.575   0.7081   18.450   0.8303 1.125076 1.091196 
1 1 1   25   19   34 o   14.881   0.6554   2.2802   0.1933   2.3792   0.2603   2.1585   0.2886   15.270   0.8524   14.492   0.9957 0.7780113 1.310773 
1 1 1   25   19   35 o   10.240   0.9811   1.1198   0.1932   1.1415   0.2439   1.0832   0.3163   10.461   1.1659   10.019   1.5783 0.4416914 1.962268 
1 1 1   25   19   36 o   4.8410   1.3119   0.2113   0.1783   0.2068   0.2541   0.2156   0.2501   4.8256   1.8590   4.8565   1.8516 -0.3084373E-01 2.623798 
1 1 1   25   19   37 o   8.6890   0.9577   0.8484   0.1556   1.0236   0.2102   0.6361   0.2314   9.8943   1.0624   7.4838   1.5937 2.410480 1.915379 
1 1 1   25   19   38 o   4.2634   1.1867   0.1516   0.1485   0.1659   0.1985   0.1334   0.2239   4.2861   1.6449   4.2407   1.7108 0.4535294E-01 2.373325 
1 1 1   25   19   39 o   6.3277   1.1219   0.4652   0.1412   0.4358   0.1893   0.5021   0.2120   6.1215   1.5454   6.5338   1.6268 -0.4122853 2.243847 
1 1 1   25   19   40 o   4.1479   1.1105   0.1609   0.1284   0.1044   0.1780   0.2222   0.1853   3.7720   1.5238   4.5239   1.6158 -0.7518945 2.221008 
1 1 1   25   19   41 o   8.8676   0.6589   0.8332   0.1162   0.8765   0.1595   0.7841   0.1698   9.1433   0.8722   8.5920   0.9879 0.5512466 1.317815 
1 1 1   25   19   42 o   6.3784   0.8785   0.4601   0.1078   0.4175   0.1465   0.5105   0.1591   6.0436   1.2537   6.7132   1.2311 -0.6695623 1.757035 
1 1 1   25   19   43 o   11.771   0.4313   1.4349   0.1002   1.4678   0.1327   1.3910   0.1531   11.960   0.5546   11.582   0.6608 0.3786678 0.8626641 
1 1 1   25   19   44 o   4.3530   0.9376   0.2274   0.0969   0.3331   0.1339   0.1114   0.1403   5.2588   1.2828   3.4473   1.3678 1.811515 1.875189 
1 1 1   25   19   45 o   7.7184   0.5746   0.6413   0.0886   0.6024   0.1217   0.6852   0.1291   7.4685   0.8150   7.9683   0.8104 -0.4997506 1.149295 
1 1 1   25   19   46 o   2.6792   0.8290  -0.0051   0.0885   0.0761   0.1250  -0.0868   0.1255   3.0732   1.2642   2.2851   1.0726 0.7881248 1.657941 
1 1 1   25   19   47 o   3.8742   0.9036   0.1811   0.0820   0.2231   0.1202   0.1444   0.1123   4.2231   1.2978   3.5252   1.2577 0.6978827 1.807250 
1 1 1   25   19   48 o   7.6314   0.4703   0.6170   0.0714   0.6536   0.0984   0.5764   0.1038   7.8954   0.6234   7.3674   0.7043 0.5280838 0.9405647 
1 1 1   25   19   49 f   2.8371   0.7774   0.0734   0.0630   0.0575   0.0866   0.0914   0.0918   2.6763   1.0703   2.9978   1.1277 -0.3215318 1.554709 
1 1 1   25   19   50 o   6.7375   0.4409   0.5000   0.0559   0.5801   0.0722   0.3802   0.0882   7.5090   0.4805   5.9661   0.7393 1.542874 0.8817551 
1 1 1   25   19   51 o   2.7667   0.7176   0.0722   0.0531   0.0410   0.0720   0.1095   0.0786   2.4086   0.9706   3.1249   1.0573 -0.7162845 1.435209 
1 1 1   25   19   52 o   5.5788   0.4131   0.3320   0.0449   0.3846   0.0608   0.2688   0.0666   6.1083   0.4977   5.0494   0.6594 1.058940 0.8262069 
1 1 1   25   19   53 f   3.7588   0.6007   0.1583   0.0444   0.1227   0.0610   0.1984   0.0647   3.2817   0.9025   4.2359   0.7930 -0.9541447 1.201367 
1 1 1   25   19   54 o   6.8126   0.2247   0.4845   0.0285   0.5142   0.0352   0.4275   0.0487   7.1440   0.2463   6.4812   0.3758 0.6628013 0.4493445 
1 1 1   25   19   55 o   2.2099   0.6113   0.0371   0.0396   0.0495   0.0555   0.0243   0.0563   2.3380   0.8776   2.0818   0.8513 0.2561641 1.222666 
1 1 1   25   19   56 o   1.9103   0.5778  -0.0015   0.0393  -0.0240   0.0509   0.0319   0.0619   1.6003   0.7274   2.2203   0.8980 -0.6200126 1.155690 
1 1 1   25   20    0 o   4.4593   2.0537   0.0037   0.6068   0.0037   0.6068   0.0037   0.6068   4.4593   2.9044   4.4593   2.9044 0.000000 0.000000 
1 1 1   25   20    1 o   38.315   0.6916   14.702   0.5282   15.287   0.7855   14.220   0.7136   39.002   1.0070   37.627   0.9482 1.374622 1.383165 
1 1 1   25   20    2 o   46.033   0.6038   21.260   0.5558   21.604   0.7949   20.930   0.7775   46.397   0.8566   45.668   0.8512 0.7285538 1.207600 
1 1 1   25   20    3 o   9.5058   2.0068   0.9514   0.4119   0.8335   0.5773   1.0737   0.5879   8.9921   2.8591   10.020   2.8168 -1.027404 4.013547 
1 1 1   25   20    4 o   29.399   0.7919   8.7013   0.4653   8.8229   0.6487   8.5724   0.6677   29.615   1.0952   29.184   1.1439 0.4312801 1.583715 
1 1 1   25   20    5 o   33.368   0.7435   11.210   0.4950   10.959   0.7202   11.435   0.6815   33.006   1.0910   33.730   1.0102 -0.7238197 1.486909 
1 1 1   25   20    6 o   10.541   1.9192   1.1810   0.4178   0.7964   0.5773   1.6042   0.6055   8.8344   2.8639   12.248   2.5556 -3.413384 3.838387 
1 1 1   25   20    7 o   30.451   0.7630   9.3218   0.4642   9.1806   0.6395   9.4790   0.6747   30.211   1.0584   30.691   1.0992 -0.4802036 1.525942 
1 1 1   25   20    8 o   7.0565   1.9834   0.2988   0.4191   0.3880   0.5529   0.1783   0.6424   7.1944   2.7500   6.9185   2.8588 0.2758851 3.966716 
1 1 1   25   20    9 o   8.9693   1.9557   0.8207   0.3953   0.5639   0.5469   1.1018   0.5721   7.8214   2.7774   10.117   2.7542 -2.295727 3.911447 
1 1 1   25   20   10 o   18.095   1.1402   3.3237   0.4126   3.2723   0.5861   3.3741   0.5809   17.953   1.6323   18.237   1.5925 -0.2838821 2.280425 
1 1 1   25   20   11 o   27.333   0.7776   7.5314   0.4244   7.6570   0.5869   7.3939   0.6144   27.578   1.0640   27.088   1.1342 0.4903450 1.555154 
1 1 1   25   20   12 o   25.293   0.8340   6.4520   0.4218   6.6658   0.6006   6.2440   0.5925   25.708   1.1682   24.878   1.1907 0.8308048 1.668095 
1 1 1   25   20   13 o   5.9046   1.8118  -0.0572   0.3991  -0.1631   0.5594   0.0525   0.5696   5.6085   2.4891   6.2008   2.6334 -0.5922565 3.623589 
1 1 1   25   20   14 o   18.706   1.0521   3.5550   0.3932   3.7538   0.5576   3.3582   0.5546   19.234   1.4494   18.178   1.5254 1.055910 2.104179 
1 1 1   25   20   15 o   16.448   1.1726   2.7580   0.3855   2.7055   0.5337   2.8153   0.5574   16.288   1.6384   16.608   1.6780 -0.3194847 2.345246 
1 1 1   25   20   16 o   5.8443   1.7768  -0.0004   0.3753   0.0652   0.5302  -0.0664   0.5314   6.0169   2.5472   5.6717   2.4777 0.3452477 3.553516 
1 1 1   25   20   17 f   10.873   1.7462   1.2858   0.3718   1.4436   0.5300   1.1329   0.5217   11.563   2.3735   10.183   2.5619 1.380008 3.492348 
1 1 1   25   20   18 o   18.936   0.9736   3.6450   0.3683   3.4339   0.5189   3.8592   0.5228   18.375   1.4120   19.496   1.3407 -1.120823 1.947104 
1 1 1   25   20   19 o   21.259   0.8312   4.5619   0.3527   4.7837   0.5193   4.3721   0.4804   21.732   1.1949   20.785   1.1557 0.9474068 1.662351 
1 1 1   25   20   20 o   24.068   0.7162   5.8325   0.3438   5.6324   0.4660   6.0717   0.5094   23.622   0.9863   24.514   1.0389 -0.8914661 1.432499 
1 1 1   25   20   21 o   9.9268   1.5366   1.0940   0.3075   1.4961   0.4233   0.6448   0.4475   12.038   1.7584   7.8157   2.5204 4.222243 3.073185 
1 1 1   25   20   22 o   28.082   0.6119   7.9426   0.3433   7.7023   0.4730   8.2103   0.4992   27.636   0.8558   28.528   0.8749 -0.8914356 1.223841 
1 1 1   25   20   23 o   16.187   0.9732   2.6780   0.3132   2.6374   0.4193   2.7292   0.4710   16.068   1.3048   16.306   1.4442 -0.2385750 1.946363 
1 1 1   25   20   24 o   8.6288   1.6239   0.8310   0.2858   0.8992   0.3855   0.7477   0.4258   9.0313   2.1603   8.2263   2.4251 0.8050041 3.247730 
1 1 1   25   20   25 o   6.7355   1.6643   0.4521   0.2763   0.4069   0.3787   0.5035   0.4041   6.4777   2.3101   6.9933   2.3964 -0.5155334 3.328599 
1 1 1   25   20   26 o   19.445   0.7085   3.8154   0.2746   3.4199   0.3727   4.2848   0.4060   18.346   1.0156   20.544   0.9882 -2.197958 1.417076 
1 1 1   25   20   27 o   6.9010   1.5049   0.5164   0.2283   0.4653   0.3150   0.5729   0.3314   6.5902   2.1136   7.2117   2.1428 -0.6215315 3.009810 
1 1 1   25   20   28 o   14.653   0.7742   2.1952   0.2261   2.1955   0.3072   2.1949   0.3340   14.668   1.0471   14.638   1.1408 0.2938557E-01 1.548481 
1 1 1   25   20   29 o   17.887   0.6044   3.2284   0.2148   3.0952   0.2856   3.4020   0.3260   17.476   0.8171   18.299   0.8908 -0.8227825 1.208821 
1 1 1   25   20   30 o   20.823   0.5116   4.3961   0.2121   4.4918   0.2883   4.2834   0.3130   21.083   0.6838   20.563   0.7611 0.5204887 1.023110 
1 1 1   25   20   31 o   11.211   0.8551   1.3101   0.1907   1.3666   0.2602   1.2446   0.2802   11.499   1.1314   10.923   1.2824 0.5757446 1.710160 
1 1 1   25   20   32 o   10.636   0.8539   1.1760   0.1811   1.1204   0.2450   1.2431   0.2690   10.370   1.1812   10.903   1.2336 -0.5332394 1.707896 
1 1 1   25   20   33 o   3.1298   1.0368  -0.2133   0.1644  -0.2953   0.2257  -0.1208   0.2398   2.8388   1.3644   3.4209   1.5615 -0.5821097 2.073653 
1 1 1   25   20   34 o   4.5163   1.1998   0.1817   0.1513   0.2608   0.2051   0.0872   0.2242   4.9566   1.7066   4.0759   1.6867 0.8806438 2.399524 
1 1 1   25   20   35 o   4.6311   1.0724   0.1666   0.1455   0.4376   0.1982  -0.1500   0.2142   6.1779   1.5942   3.0844   1.4347 3.093450 2.144747 
1 1 1   25   20   36 o   9.7888   0.7157   0.9983   0.1393   0.9466   0.1857   1.0648   0.2108   9.5172   0.9756   10.060   1.0475 -0.5432901 1.431436 
1 1 1   25   20   37 o   16.048   0.4338   2.6283   0.1391   2.7183   0.1956   2.5363   0.1979   16.333   0.5989   15.763   0.6277 0.5705500 0.8675618 
1 1 1   25   20   38 o   9.7219   0.6772   1.0035   0.1305   1.1149   0.1808   0.8827   0.1884   10.330   0.8753   9.1143   1.0335 1.215224 1.354358 
1 1 1   25   20   39 o   8.1424   0.7454   0.7146   0.1202   0.7533   0.1626   0.6680   0.1786   8.4309   0.9644   7.8539   1.1369 0.5769539 1.490883 
1 1 1   25   20   40 o   6.7437   0.8888   0.5310   0.1141   0.6395   0.1535   0.3969   0.1706   7.7273   0.9930   5.7600   1.4744 1.967331 1.777651 
1 1 1   25   20   41 o   4.9493   1.0040   0.2962   0.1042   0.2946   0.1406   0.2982   0.1551   4.9552   1.3726   4.9435   1.4655 0.1171589E-01 2.007935 
1 1 1   25   20   42 o   3.1521   0.9306   0.0644   0.0981   0.0799   0.1317   0.0451   0.1469   3.2005   1.3039   3.1037   1.3282 0.9686375E-01 1.861290 
1 1 1   25   20   43 o   3.5451   0.8494   0.1167   0.0904   0.2659   0.1199  -0.0795   0.1376   4.6492   1.2588   2.4410   1.1409 2.208211 1.698890 
1 1 1   25   20   44 o   3.8378   0.8771   0.1789   0.0839   0.2549   0.1114   0.0793   0.1275   4.5680   1.2025   3.1077   1.2773 1.460317 1.754274 
1 1 1   25   20   45 o   4.3370   0.8157   0.2319   0.0766   0.3167   0.1052   0.1360   0.1119   5.2199   1.0442   3.4540   1.2533 1.765850 1.631329 
1 1 1   25   20   46 o   2.4704   0.7744  -0.0053   0.0762  -0.0285   0.1061   0.0195   0.1096   2.3257   1.0553   2.6150   1.1337 -0.2893686 1.548843 
1 1 1   25   20   47 o   4.7058   0.7819   0.2625   0.0724   0.2877   0.1049   0.2395   0.1000   4.9360   1.0921   4.4755   1.1193 0.4605279 1.563804 
1 1 1   25   20   48 o   2.4712   0.7611   0.0089   0.0711   0.0287   0.0992  -0.0121   0.1020   2.5768   1.0969   2.3656   1.0556 0.2112682 1.522269 
1 1 1   25   20   49 o   5.3884   0.5635   0.3135   0.0606   0.2889   0.0852   0.3386   0.0862   5.1601   0.8259   5.6167   0.7670 -0.4565701 1.127095 
1 1 1   25   20   50 o   2.4831   0.7012   0.0377   0.0565   0.0846   0.0748  -0.0246   0.0862   2.8484   1.0254   2.1177   0.9566 0.7307222 1.402323 
1 1 1   25   20   51 o   5.4870   0.4111   0.3108   0.0448   0.2685   0.0605   0.3624   0.0668   5.0706   0.5963   5.9034   0.5661 -0.8328161 0.8222024 
1 1 1   25   20   52 o   1.8455   0.5920  -0.0269   0.0474  -0.0303   0.0676  -0.0236   0.0666   1.8333   0.8347   1.8577   0.8399 -0.2439523E-01 1.184092 
1 1 1   25   20   53 o   2.3644   0.6219   0.0450   0.0417   0.0077   0.0587   0.0830   0.0592   1.9657   0.8402   2.7631   0.9172 -0.7974161 1.243884 
1 1 1   25   20   54 o   2.0581   0.5824   0.0194   0.0386  -0.0162   0.0543   0.0556   0.0548   1.7139   0.7673   2.4023   0.8764 -0.6883934 1.164851 
1 1 1   25   21    0 o   41.698   0.6157   17.454   0.7254   17.454   0.7254   17.454   0.7254   41.698   0.8707   41.698   0.8707 0.000000 0.000000 
1 1 1   25   21    1 o   9.9126   1.8221   1.0658   0.3680   1.2538   0.5165   0.8719   0.5245   10.782   2.4501   9.0436   2.6978 1.738062 3.644279 
1 1 1   25   21    2 o   26.563   0.7532   7.1064   0.3994   6.5388   0.5577   7.7043   0.5723   25.469   1.0948   27.657   1.0347 -2.188505 1.506350 
1 1 1   25   21    3 o   40.137   0.5860   16.164   0.4701   15.552   0.6510   16.831   0.6794   39.344   0.8273   40.931   0.8300 -1.586124 1.171901 
1 1 1   25   21    4 o   11.310   1.7110   1.3771   0.3756   1.3490   0.5232   1.4071   0.5394   11.192   2.4067   11.428   2.4327 -0.2363958 3.421999 
1 1 1   25   21    5 o   15.029   1.2533   2.3170   0.3747   2.5791   0.5283   2.0520   0.5314   15.907   1.6607   14.151   1.8776 1.755537 2.506652 
1 1 1   25   21    6 o   41.536   0.5694   17.336   0.4729   17.550   0.6646   17.116   0.6731   41.799   0.7950   41.274   0.8154 0.5245285 1.138813 
1 1 1   25   21    7 o   15.231   1.1935   2.3673   0.3632   2.3526   0.5012   2.3837   0.5269   15.188   1.6501   15.274   1.7249 -0.8628273E-01 2.387069 
1 1 1   25   21    8 o   19.808   0.9252   3.9884   0.3651   4.2519   0.5069   3.7044   0.5263   20.503   1.2361   19.112   1.3768 1.391581 1.850303 
1 1 1   25   21    9 o   22.621   0.8852   5.1988   0.3949   5.3068   0.5201   5.0519   0.6067   22.924   1.1345   22.319   1.3591 0.6048965 1.770395 
1 1 1   25   21   10 o   16.645   1.0933   2.8244   0.3632   3.0444   0.5165   2.6093   0.5109   17.296   1.4931   15.993   1.5973 1.303600 2.186524 
1 1 1   25   21   11 o   9.4062   1.7661   0.9637   0.3378   0.9988   0.4680   0.9256   0.4881   9.5832   2.4359   9.2292   2.5578 0.3540087 3.532128 
1 1 1   25   21   12 o   32.021   0.6096   10.327   0.3900   10.589   0.5446   10.050   0.5589   32.445   0.8393   31.598   0.8843 0.8477402 1.219216 
1 1 1   25   21   13 o   24.802   0.7066   6.1971   0.3499   6.0746   0.4793   6.3369   0.5120   24.545   0.9763   25.059   1.0216 -0.5144463 1.413112 
1 1 1   25   21   14 o   25.028   0.7356   6.3232   0.3638   6.3108   0.4787   6.3401   0.5597   25.017   0.9567   25.038   1.1177 -0.2029228E-01 1.471267 
1 1 1   25   21   15 f   36.874   0.5516   13.676   0.4068   13.602   0.5732   13.750   0.5773   36.775   0.7794   36.974   0.7807 -0.1990395 1.103161 
1 1 1   25   21   16 o   8.8024   1.7452   0.8337   0.3286   1.1147   0.4758   0.5774   0.4543   10.079   2.3928   7.5262   2.5412 2.552504 3.490458 
1 1 1   25   21   17 o   13.339   1.2791   1.8457   0.3407   1.9285   0.4767   1.7593   0.4870   13.661   1.7448   13.017   1.8709 0.6444483 2.558233 
1 1 1   25   21   18 o   15.767   1.0686   2.5528   0.3368   2.4501   0.4732   2.6583   0.4795   15.439   1.5326   16.094   1.4896 -0.6548576 2.137235 
1 1 1   25   21   19 o   23.002   0.8154   5.3797   0.3691   5.3744   0.4809   5.3873   0.5757   23.023   1.0444   22.982   1.2526 0.4140854E-01 1.630892 
1 1 1   25   21   20 o   21.443   0.8668   4.6920   0.3717   4.5794   0.5256   4.8046   0.5256   21.180   1.2409   21.706   1.2107 -0.5250816 1.733609 
1 1 1   25   21   21 o   27.808   0.6920   7.8380   0.3848   7.9793   0.5450   7.6975   0.5434   28.060   0.9711   27.555   0.9860 0.5054550 1.383935 
1 1 1   25   21   22 o   7.5450   1.7645   0.5723   0.3219   0.3175   0.4364   0.8762   0.4768   6.2814   2.4329   8.8086   2.5564 -2.527153 3.529046 
1 1 1   25   21   23 o   36.506   0.4489   13.412   0.3273   13.362   0.4506   13.467   0.4761   36.441   0.6183   36.572   0.6509 -0.1313629 0.8978055 
1 1 1   25   21   24 o   19.762   0.6256   3.9794   0.2456   4.1758   0.3340   3.7483   0.3623   20.314   0.8222   19.210   0.9430 1.103559 1.251108 
1 1 1   25   21   25 o   14.817   0.7548   2.2111   0.2216   1.8448   0.2958   2.6796   0.3346   13.428   1.1015   16.206   1.0322 -2.777946 1.509545 
1 1 1   25   21   26 o   19.884   0.5728   3.9828   0.2268   3.7607   0.3044   4.2602   0.3402   19.270   0.7898   20.497   0.8299 -1.226589 1.145630 
1 1 1   25   21   27 o   8.5313   1.2146   0.8111   0.2023   1.0469   0.2812   0.5585   0.2911   10.011   1.4046   7.0513   1.9820 2.960042 2.429226 
1 1 1   25   21   28 o   7.6877   1.2405   0.6581   0.1868   0.5828   0.2584   0.7406   0.2705   7.2039   1.7975   8.1716   1.7101 -0.9677653 2.480975 
1 1 1   25   21   29 o   15.312   0.6064   2.3940   0.1856   2.3456   0.2585   2.4454   0.2668   15.154   0.8529   15.470   0.8623 -0.3153563 1.212831 
1 1 1   25   21   30 o   6.5442   1.2821   0.4896   0.1734   0.4873   0.2386   0.4922   0.2525   6.5368   1.7783   6.5516   1.8473 -0.1486015E-01 2.564192 
1 1 1   25   21   31 o   15.774   0.5814   2.5490   0.1833   2.4351   0.2591   2.6631   0.2592   15.412   0.8406   16.135   0.8033 -0.7226572 1.162772 
1 1 1   25   21   32 o   10.458   0.7448   1.1430   0.1548   1.1504   0.2082   1.1339   0.2315   10.522   0.9893   10.394   1.1137 0.1277990 1.489643 
1 1 1   25   21   33 o   7.7362   0.9750   0.6665   0.1454   0.7371   0.1973   0.5826   0.2151   8.3277   1.1843   7.1447   1.5491 1.182931 1.949958 
1 1 1   25   21   34 o   5.5285   1.1615   0.3517   0.1376   0.3031   0.1845   0.4124   0.2065   5.1389   1.6137   5.9182   1.6711 -0.7793870 2.323075 
1 1 1   25   21   35 o   6.3635   1.0302   0.4684   0.1281   0.4892   0.1742   0.4439   0.1891   6.5659   1.3710   6.1612   1.5380 0.4046168 2.060386 
1 1 1   25   21   36 o   11.794   0.5155   1.4537   0.1199   1.6344   0.1644   1.2484   0.1752   12.624   0.6513   10.964   0.7992 1.659766 1.030932 
1 1 1   25   21   37 o   3.9393   1.0621   0.1441   0.1188   0.2042   0.1672   0.0829   0.1687   4.3134   1.5354   3.5653   1.4679 0.7481115 2.124190 
1 1 1   25   21   38 o   5.6779   0.9586   0.3781   0.1074   0.3732   0.1485   0.3834   0.1556   5.6515   1.3335   5.7042   1.3774 -0.5270958E-01 1.917107 
1 1 1   25   21   39 f   6.9136   0.7386   0.5372   0.0972   0.6219   0.1329   0.4398   0.1425   7.6400   0.8697   6.1872   1.1940 1.452786 1.477166 
1 1 1   25   21   40 o   3.2079   0.9329   0.0751   0.0956   0.0574   0.1265   0.0985   0.1460   3.0237   1.2602   3.3921   1.3759 -0.3683555 1.865818 
1 1 1   25   21   41 o   4.0799   0.9105   0.2061   0.0878   0.2717   0.1187   0.1266   0.1305   4.7087   1.2420   3.4511   1.3318 1.257639 1.821056 
1 1 1   25   21   42 o   6.1122   0.6575   0.4135   0.0802   0.4075   0.1099   0.4204   0.1174   6.0811   0.9040   6.1434   0.9551 -0.6228924E-01 1.315082 
1 1 1   25   21   43 o   2.6664   0.8138   0.0115   0.0809  -0.0407   0.1098   0.0734   0.1197   2.3098   1.0554   3.0230   1.2392 -0.7132189 1.627683 
1 1 1   25   21   44 o   2.8034   0.8140   0.0413   0.0757  -0.0174   0.1022   0.1127   0.1128   2.3399   1.0501   3.2669   1.2439 -0.9269602 1.627909 
1 1 1   25   21   45 o   2.7686   0.8002   0.0558   0.0701   0.0458   0.0949   0.0679   0.1039   2.6553   1.0980   2.8820   1.1642 -0.2267561 1.600317 
1 1 1   25   21   46 o   13.597   0.3576   1.9473   0.0875   1.8117   0.1608   2.0043   0.1042   13.157   0.6112   14.037   0.3712 -0.8800297 0.7151096 
1 1 1   25   21   47 o   2.7100   0.7459   0.0419   0.0646   0.1265   0.0922  -0.0396   0.0905   3.3262   1.1442   2.0939   0.9573 1.232352 1.491825 
1 1 1   25   21   48 f   6.0785   0.4907   0.3952   0.0586   0.4158   0.0777   0.3680   0.0895   6.3005   0.6162   5.8566   0.7637 0.4439268 0.9813452 
1 1 1   25   21   49 o   3.7242   0.7194   0.1627   0.0554   0.1780   0.0764   0.1457   0.0803   3.9203   0.9769   3.5281   1.0563 0.3922060 1.438822 
1 1 1   25   21   50 o   2.6537   0.7138   0.0621   0.0537   0.0925   0.0761   0.0319   0.0759   2.9342   1.0364   2.3732   0.9817 0.5610232 1.427516 
1 1 1   25   21   51 o   2.5394   0.7032   0.0541   0.0519   0.0521   0.0763   0.0559   0.0707   2.5460   1.0090   2.5328   0.9798 0.1323366E-01 1.406453 
1 1 1   25   21   52 o   2.3701   0.6300   0.0489   0.0415   0.0275   0.0591   0.0698   0.0583   2.1454   0.8735   2.5948   0.9080 -0.4493892 1.259955 
1 1 1   25   21   53 o   1.8267   0.5705  -0.0144   0.0420  -0.0436   0.0601   0.0135   0.0587   1.6387   0.7614   2.0147   0.8499 -0.3759905 1.141077 
1 1 1   25   22    0 f   13.078   1.3387   1.7995   0.4780   1.7995   0.4780   1.7995   0.4780   13.078   1.8932   13.078   1.8932 0.000000 0.000000 
1 1 1   25   22    1 o   14.979   1.1599   2.2913   0.3468   2.2115   0.4727   2.3843   0.5102   14.704   1.6074   15.253   1.6725 -0.5494814 2.319743 
1 1 1   25   22    2 o   20.802   0.8380   4.3784   0.3483   4.6449   0.4991   4.1253   0.4864   21.423   1.1650   20.181   1.2050 1.242159 1.676060 
1 1 1   25   22    3 o   11.557   1.5088   1.4025   0.3397   1.1651   0.4621   1.6816   0.5010   10.365   2.2902   12.749   1.9648 -2.384271 3.017539 
1 1 1   25   22    4 o   15.799   1.1074   2.5294   0.3483   2.2435   0.4695   2.8794   0.5195   14.811   1.5849   16.788   1.5472 -1.977070 2.214869 
1 1 1   25   22    5 o   16.663   1.0182   2.8237   0.3390   2.6907   0.4671   2.9717   0.4927   16.250   1.4373   17.076   1.4426 -0.8262234 2.036446 
1 1 1   25   22    6 o   10.285   1.6922   1.1562   0.3418   1.1206   0.4874   1.1907   0.4795   10.116   2.4348   10.454   2.3506 -0.3377962 3.384321 
1 1 1   25   22    7 o   20.311   0.8423   4.1799   0.3421   4.1232   0.4769   4.2400   0.4909   20.171   1.1821   20.450   1.2002 -0.2793770 1.684597 
1 1 1   25   22    8 o   24.196   0.7039   5.9117   0.3406   5.9206   0.4786   5.9024   0.4849   24.216   0.9881   24.175   1.0028 0.4075050E-01 1.407877 
1 1 1   25   22    9 o   10.526   1.5362   1.2058   0.3126   1.3308   0.4349   1.0721   0.4498   11.149   2.0250   9.9033   2.3107 1.245912 3.072466 
1 1 1   25   22   10 o   10.518   1.5133   1.1969   0.3121   0.9232   0.4454   1.4610   0.4375   9.1620   2.4013   11.874   1.8424 -2.712277 3.026679 
1 1 1   25   22   11 o   17.596   0.8884   3.1513   0.3126   3.2166   0.4421   3.0861   0.4420   17.782   1.2432   17.411   1.2694 0.3706932 1.776781 
1 1 1   25   22   12 o   20.808   0.7524   4.3854   0.3130   4.2956   0.4372   4.4800   0.4485   20.590   1.0617   21.026   1.0664 -0.4360466 1.504800 
1 1 1   25   22   13 f   8.5876   1.6456   0.8114   0.2909   0.7075   0.4062   0.9209   0.4170   8.0437   2.3677   9.1316   2.2861 -1.087870 3.291267 
1 1 1   25   22   14 o   15.885   1.1303   2.6258   0.3483   2.6905   0.4455   2.5241   0.5587   16.205   1.3745   15.565   1.7948 0.6401615 2.260649 
1 1 1   25   22   15 o   15.215   1.0776   2.3935   0.3246   2.4315   0.4319   2.3440   0.4921   15.390   1.4031   15.040   1.6359 0.3495283 2.155165 
1 1 1   25   22   16 f   10.537   1.5073   1.2345   0.3076   1.4213   0.4098   0.9932   0.4655   11.672   1.7553   9.4026   2.4507 2.269247 3.014512 
1 1 1   25   22   17 o   31.178   0.5583   9.8355   0.3456   10.041   0.4645   9.5800   0.5173   31.563   0.7358   30.793   0.8400 0.7705021 1.116696 
1 1 1   25   22   18 o   21.064   0.6785   4.5375   0.2831   4.8659   0.3843   4.1478   0.4187   21.929   0.8761   20.199   1.0364 1.729937 1.357096 
1 1 1   25   22   19 o   13.397   0.9666   1.8976   0.2518   2.1859   0.3384   1.5398   0.3770   14.624   1.1571   12.170   1.5488 2.453789 1.933266 
1 1 1   25   22   20 o   21.536   0.6270   4.7026   0.2701   4.7297   0.3823   4.6756   0.3816   21.599   0.8850   21.474   0.8885 0.1250019 1.254036 
1 1 1   25   22   21 o   13.976   0.8378   2.0063   0.2334   1.8086   0.3273   2.2109   0.3330   13.260   1.2343   14.693   1.1331 -1.432833 1.675540 
1 1 1   25   22   22 o   7.8511   1.3816   0.6894   0.2201   0.8739   0.3120   0.5066   0.3106   8.9232   1.8111   6.7789   2.0870 2.144303 2.763262 
1 1 1   25   22   23 o   18.487   0.6443   3.4823   0.2375   3.8192   0.3380   3.1537   0.3338   19.385   0.8718   17.589   0.9489 1.795794 1.288563 
1 1 1   25   22   24 o   6.8753   1.4546   0.5325   0.2154   0.5284   0.3091   0.5363   0.3003   6.8508   2.0766   6.8999   2.0375 -0.4911661E-01 2.909212 
1 1 1   25   22   25 o   9.4258   1.1199   0.9594   0.2066   1.0111   0.2953   0.9097   0.2893   9.7579   1.5129   9.0937   1.6516 0.6641512 2.239838 
1 1 1   25   22   26 o   17.003   0.5943   2.9595   0.2014   2.8507   0.2938   3.0560   0.2766   16.691   0.8803   17.316   0.7988 -0.6254559 1.188686 
1 1 1   25   22   27 o   10.179   0.8559   1.0858   0.1742   1.1170   0.2469   1.0549   0.2457   10.331   1.1952   10.028   1.2253 0.3027315 1.711720 
1 1 1   25   22   28 o   5.0538   1.2653   0.2642   0.1613   0.3120   0.2236   0.2123   0.2330   5.3381   1.7826   4.7695   1.7962 0.5685992 2.530583 
1 1 1   25   22   29 o   4.1145   1.1787   0.0955   0.1558   0.1966   0.2174  -0.0110   0.2232   4.5889   1.7332   3.6401   1.5979 0.9488342 2.357394 
1 1 1   25   22   30 o   7.9355   1.0988   0.7030   0.1667   0.7971   0.2576   0.6353   0.2186   8.3711   1.5962   7.4999   1.5105 0.8711782 2.197607 
1 1 1   25   22   31 o   5.0136   1.1783   0.2826   0.1401   0.3364   0.1933   0.2231   0.2033   5.3902   1.6438   4.6370   1.6886 0.7532616 2.356552 
1 1 1   25   22   32 o   8.7822   0.7767   0.8326   0.1338   0.9767   0.1854   0.6762   0.1932   9.6489   0.9608   7.9155   1.2207 1.733349 1.553425 
1 1 1   25   22   33 o   5.3616   1.1306   0.3417   0.1305   0.3651   0.1738   0.3114   0.1976   5.5777   1.5177   5.1455   1.6761 0.4321227 2.261111 
1 1 1   25   22   34 o   8.6799   0.7070   0.8152   0.1197   0.9803   0.1662   0.6369   0.1726   9.6788   0.8583   7.6811   1.1237 1.997741 1.414042 
1 1 1   25   22   35 o   12.206   0.4626   1.5363   0.1127   1.5796   0.1558   1.4888   0.1632   12.401   0.6282   12.012   0.6791 0.3886518 0.9251530 
1 1 1   25   22   36 o   8.2989   0.6453   0.7419   0.1055   0.8514   0.1463   0.6233   0.1524   8.9969   0.8133   7.6010   1.0022 1.395845 1.290664 
1 1 1   25   22   37 o   7.7543   0.6289   0.6453   0.0972   0.6532   0.1329   0.6361   0.1425   7.8289   0.8489   7.6797   0.9281 0.1492438 1.257776 
1 1 1   25   22   38 o   4.2123   0.9541   0.2130   0.0937   0.1477   0.1308   0.2818   0.1342   3.6499   1.3512   4.7747   1.3473 -1.124845 1.908146 
1 1 1   25   22   39 o   6.1133   0.7006   0.4180   0.0854   0.4077   0.1158   0.4302   0.1264   6.0538   0.9563   6.1727   1.0242 -0.1189737 1.401271 
1 1 1   25   22   40 o   3.6033   0.8557   0.1280   0.0821   0.0154   0.1110   0.2645   0.1222   2.6041   1.1350   4.6025   1.2809 -1.998465 1.711424 
1 1 1   25   22   41 o   4.7447   0.8150   0.2698   0.0760   0.2637   0.1006   0.2780   0.1162   4.7243   1.0866   4.7650   1.2150 -0.4065800E-01 1.630015 
1 1 1   25   22   42 o   5.4258   0.6575   0.3280   0.0698   0.3065   0.0950   0.3531   0.1029   5.1937   0.9500   5.6579   0.9091 -0.4641609 1.314912 
1 1 1   25   22   43 o   5.8442   0.5546   0.3648   0.0646   0.3301   0.0870   0.4074   0.0964   5.5368   0.7853   6.1515   0.7832 -0.6147318 1.109125 
1 1 1   25   22   44 o   5.4762   0.5499   0.3243   0.0598   0.3496   0.0825   0.2962   0.0868   5.7309   0.7197   5.2215   0.8316 0.5093198 1.099770 
1 1 1   25   22   45 o   4.8019   0.6229   0.2591   0.0579   0.2907   0.0795   0.2234   0.0844   5.2060   0.7634   4.3978   0.9844 0.8081937 1.245713 
1 1 1   25   22   46 o   4.9874   0.5568   0.2698   0.0539   0.2288   0.0740   0.3160   0.0785   4.5270   0.8488   5.4478   0.7208 -0.9207606 1.113609 
1 1 1   25   22   47 o   2.6838   0.6911   0.0522   0.0535  -0.0152   0.0728   0.1317   0.0791   1.9987   0.8918   3.3690   1.0561 -1.370331 1.382239 
1 1 1   25   22   48 o   2.0674   0.6453  -0.0089   0.0523  -0.0247   0.0712   0.0095   0.0770   1.9182   0.8677   2.2166   0.9554 -0.2984896 1.290652 
1 1 1   25   22   49 o   2.3443   0.6730   0.0362   0.0493   0.0418   0.0685   0.0301   0.0709   2.3827   0.9524   2.3059   0.9511 0.7676125E-01 1.346009 
1 1 1   25   22   50 o   2.1261   0.6265  -0.0021   0.0492   0.0630   0.0681  -0.0736   0.0713   2.5843   0.9712   1.6679   0.7915 0.9164220 1.252904 
1 1 1   25   22   51 o   3.9516   0.5390   0.1709   0.0416   0.1845   0.0576   0.1560   0.0601   4.1736   0.6900   3.7296   0.8282 0.4439909 1.077929 
1 1 1   25   23    0 o   3.7156   1.7083   0.0205   0.4177   0.0205   0.4177   0.0205   0.4177   3.7156   2.4159   3.7156   2.4159 0.000000 0.000000 
1 1 1   25   23    1 o   21.893   0.7317   4.8586   0.3203   4.8768   0.4489   4.8398   0.4571   21.938   1.0231   21.848   1.0462 0.8994102E-01 1.463325 
1 1 1   25   23    2 o   39.379   0.5701   15.674   0.4403   15.836   0.5709   15.437   0.6915   39.663   0.7197   39.094   0.8844 0.5689011 1.140216 
1 1 1   25   23    3 o   21.854   0.7340   4.8440   0.3207   4.9072   0.4486   4.7780   0.4586   22.005   1.0193   21.703   1.0564 0.3021736 1.467975 
1 1 1   25   23    4 o   16.732   0.9309   2.8489   0.3107   2.6182   0.4232   3.1187   0.4577   15.999   1.3227   17.465   1.3104 -1.465928 1.861859 
1 1 1   25   23    5 o   27.468   0.6148   7.6207   0.3376   7.6255   0.4719   7.6156   0.4832   27.481   0.8587   27.456   0.8800 0.2459335E-01 1.229509 
1 1 1   25   23    6 o   30.374   0.5782   9.2970   0.3509   9.0799   0.4830   9.5396   0.5106   30.003   0.8049   30.744   0.8304 -0.7415142 1.156469 
1 1 1   25   23    7 o   9.8669   1.5543   1.0738   0.2991   1.1055   0.4227   1.0420   0.4233   10.024   2.1696   9.7102   2.2262 0.3135271 3.108558 
1 1 1   25   23    8 o   24.123   0.6777   5.8873   0.3265   5.7859   0.4480   6.0022   0.4768   23.909   0.9369   24.338   0.9796 -0.4290066 1.355477 
1 1 1   25   23    9 o   16.986   0.9521   2.9696   0.3220   3.2469   0.4523   2.6846   0.4586   17.817   1.2693   16.156   1.4195 1.661062 1.904229 
1 1 1   25   23   10 f   13.693   1.3104   1.9378   0.3540   1.7922   0.4580   2.1539   0.5579   13.099   1.7481   14.286   1.9525 -1.186316 2.620733 
1 1 1   25   23   11 o   14.746   1.0876   2.2279   0.3173   2.0991   0.4147   2.4099   0.4929   14.265   1.4536   15.228   1.6183 -0.9636402 2.175275 
1 1 1   25   23   12 o   17.115   0.9367   2.9861   0.3134   2.9023   0.4007   3.1183   0.5032   16.852   1.1888   17.378   1.4477 -0.5259209 1.873301 
1 1 1   25   23   13 o   14.365   1.0486   2.1446   0.2971   2.1858   0.3919   2.0888   0.4558   14.572   1.3446   14.158   1.6095 0.4140987 2.097254 
1 1 1   25   23   14 o   31.619   0.4932   10.081   0.3096   10.084   0.4135   10.077   0.4671   31.641   0.6534   31.598   0.7391 0.4275322E-01 0.9864932 
1 1 1   25   23   15 o   6.0771   1.5270   0.3647   0.2338   0.4057   0.3147   0.3143   0.3492   6.2520   2.1148   5.9021   2.2034 0.3498216 3.054050 
1 1 1   25   23   16 o   14.922   0.7966   2.2894   0.2364   2.3969   0.3228   2.1651   0.3471   15.323   1.0534   14.521   1.1953 0.8023481 1.593215 
1 1 1   25   23   17 o   20.894   0.5639   4.4202   0.2354   4.4218   0.3249   4.4185   0.3414   20.905   0.7771   20.884   0.8175 0.2098274E-01 1.127859 
1 1 1   25   23   18 o   22.862   0.5055   5.2807   0.2304   5.2662   0.3137   5.2977   0.3396   22.837   0.6867   22.887   0.7419 -0.4962921E-01 1.010906 
1 1 1   25   23   19 o   6.3862   1.3989   0.4393   0.1987   0.3455   0.2694   0.5512   0.2942   5.7613   1.9568   7.0111   1.9997 -1.249851 2.797822 
1 1 1   25   23   20 o   9.1502   1.0785   0.8909   0.1915   0.7502   0.2617   1.0531   0.2810   8.2743   1.6398   10.026   1.4014 -1.751807 2.157013 
1 1 1   25   23   21 o   10.589   0.8925   1.1673   0.1885   1.1416   0.2563   1.1975   0.2782   10.476   1.2233   10.702   1.2998 -0.2268171 1.784920 
1 1 1   25   23   22 o   9.4968   0.9707   0.9555   0.1835   1.0055   0.2528   0.8999   0.2669   9.7891   1.2911   9.2045   1.4497 0.5846100 1.941321 
1 1 1   25   23   23 f   9.4927   0.9853   0.9562   0.1870   0.9400   0.2595   0.9737   0.2696   9.4153   1.3781   9.5701   1.4085 -0.1548319 1.970501 
1 1 1   25   23   24 o   5.5145   1.3241   0.3312   0.1749   0.2998   0.2472   0.3627   0.2475   5.3231   1.8694   5.7059   1.8756 -0.3827586 2.648110 
1 1 1   25   23   25 o   15.358   0.5700   2.4218   0.1743   2.6859   0.2468   2.1591   0.2462   16.215   0.7611   14.501   0.8488 1.713949 1.140039 
1 1 1   25   23   26 o   15.675   0.5494   2.5397   0.1698   2.6786   0.2263   2.3604   0.2570   16.206   0.6980   15.143   0.8486 1.063463 1.098813 
1 1 1   25   23   27 o   6.6370   1.2251   0.5299   0.1705   0.3555   0.2528   0.6753   0.2309   5.5658   1.8957   7.7081   1.5523 -2.142309 2.450166 
1 1 1   25   23   28 o   5.3928   1.2373   0.3351   0.1538   0.3920   0.2207   0.2813   0.2144   5.7611   1.7564   5.0246   1.7432 0.7364721 2.474614 
1 1 1   25   23   29 o   7.7559   1.0415   0.6845   0.1550   0.7019   0.2306   0.6702   0.2094   7.8114   1.5307   7.7003   1.4126 0.1111174 2.082930 
1 1 1   25   23   30 o   8.6955   0.7793   0.8304   0.1312   0.9773   0.1774   0.6533   0.1948   9.6539   0.9187   7.7370   1.2591 1.916900 1.558626 
1 1 1   25   23   31 o   9.7265   0.6224   0.9902   0.1210   0.9549   0.1674   1.0289   0.1751   9.5470   0.8766   9.9060   0.8837 -0.3589621 1.244729 
1 1 1   25   23   32 o   6.8748   0.9118   0.5317   0.1197   0.4981   0.1573   0.5778   0.1844   6.6501   1.2291   7.0995   1.3472 -0.4493942 1.823587 
1 1 1   25   23   33 o   3.1897   0.9568   0.0349   0.1084   0.0904   0.1508  -0.0246   0.1561   3.4612   1.4007   2.9183   1.3039 0.5428450 1.913672 
1 1 1   25   23   34 f   3.8160   0.9583   0.1429   0.1018   0.2575   0.1405   0.0161   0.1477   4.6275   1.3994   3.0044   1.3095 1.623093 1.916554 
1 1 1   25   23   35 o   6.2784   0.7949   0.4542   0.0960   0.5404   0.1339   0.3629   0.1378   7.0441   0.9506   5.5126   1.2743 1.531512 1.589832 
1 1 1   25   23   36 o   3.2774   0.9260   0.0990   0.0918   0.0906   0.1293   0.1075   0.1302   3.2187   1.2994   3.3360   1.3197 -0.1172953 1.852029 
1 1 1   25   23   37 o   2.4671   0.7919  -0.0473   0.0879   0.0296   0.1226  -0.1285   0.1260   2.7809   1.2023   2.1532   1.0311 0.6276731 1.583889 
1 1 1   25   23   38 o   3.7200   0.9114   0.1605   0.0869   0.2322   0.1228   0.0888   0.1228   4.2980   1.3102   3.1421   1.2673 1.155891 1.822826 
1 1 1   25   23   39 o   2.9432   0.8526   0.0676   0.0801   0.0787   0.1093   0.0548   0.1177   2.9953   1.2006   2.8911   1.2110 0.1042151 1.705253 
1 1 1   25   23   40 o   6.1914   0.5921   0.4237   0.0718   0.4836   0.0977   0.3537   0.1057   6.7364   0.7252   5.6463   0.9363 1.090128 1.184238 
1 1 1   25   23   41 o   2.9781   0.8123   0.0651   0.0722  -0.0021   0.0958   0.1533   0.1098   2.3568   1.0401   3.5994   1.2479 -1.242610 1.624513 
1 1 1   25   23   42 o   2.3657   0.7363  -0.0007   0.0679   0.0180   0.0918  -0.0233   0.1009   2.4353   1.0463   2.2960   1.0363 0.1392622 1.472610 
1 1 1   25   23   43 o   2.2697   0.7058  -0.0095   0.0639   0.0329   0.0876  -0.0577   0.0933   2.4970   1.0452   2.0425   0.9488 0.4545000 1.411587 
1 1 1   25   23   44 o   3.3559   0.7533   0.1257   0.0583   0.0839   0.0791   0.1755   0.0863   2.8628   1.0520   3.8490   1.0785 -0.9861956 1.506607 
1 1 1   25   23   45 o   2.5497   0.6777   0.0335   0.0554   0.1214   0.0767  -0.0624   0.0802   3.2524   1.0432   1.8470   0.8653 1.405336 1.355345 
1 1 1   25   23   46 o   2.5208   0.7095   0.0481   0.0539   0.0327   0.0742   0.0652   0.0784   2.3622   0.9733   2.6794   1.0325 -0.3172364 1.418909 
1 1 1   25   23   47 o   2.2788   0.6652   0.0284   0.0492   0.0234   0.0685   0.0338   0.0708   2.2227   0.9270   2.3349   0.9544 -0.1121838 1.330483 
1 1 1   25   23   48 o   1.9779   0.6105  -0.0235   0.0488  -0.0817   0.0677   0.0394   0.0704   1.5770   0.7554   2.3788   0.9594 -0.8017987 1.221083 
1 1 1   25   23   49 o   2.2700   0.6392   0.0299   0.0438   0.0049   0.0569   0.0663   0.0687   1.9170   0.8236   2.6231   0.9777 -0.7061146 1.278379 
1 1 1   25   24    0 f   23.596   0.6186   5.6262   0.4116   5.6262   0.4116   5.6262   0.4116   23.596   0.8749   23.596   0.8749 0.000000 0.000000 
1 1 1   25   24    1 o   8.9200   1.4615   0.8786   0.2554   0.8119   0.3474   0.9569   0.3766   8.5523   2.0540   9.2877   2.0797 -0.7353926 2.923021 
1 1 1   25   24    2 o   6.5569   1.5632   0.4471   0.2445   0.5155   0.3444   0.3776   0.3471   6.9067   2.2095   6.2071   2.2118 0.6995926 3.126357 
1 1 1   25   24    3 o   12.042   1.0527   1.5064   0.2532   1.4656   0.3643   1.5446   0.3521   11.870   1.5345   12.214   1.4415 -0.3434992 2.105366 
1 1 1   25   24    4 o   6.3372   1.6274   0.3857   0.2671   0.3429   0.3732   0.4306   0.3826   6.1249   2.2797   6.5495   2.3232 -0.4246774 3.254840 
1 1 1   25   24    5 o   7.1080   1.6244   0.5460   0.2621   0.5030   0.3541   0.5981   0.3898   6.8445   2.2433   7.3714   2.3499 -0.5268717 3.248810 
1 1 1   25   24    6 o   20.541   0.7559   4.3133   0.3079   4.3686   0.4111   4.2427   0.4646   20.720   0.9920   20.363   1.1408 0.3572750 1.511761 
1 1 1   25   24    7 o   8.5292   1.6096   0.8305   0.2815   0.9271   0.3827   0.7167   0.4156   9.0929   2.1382   7.9655   2.4065 1.127357 3.219193 
1 1 1   25   24    8 o   11.602   1.2077   1.3863   0.2768   1.1500   0.3627   1.7161   0.4284   10.434   1.7378   12.770   1.6776 -2.335320 2.415443 
1 1 1   25   24    9 o   18.438   0.7106   3.4853   0.2598   3.6551   0.3511   3.2798   0.3863   18.964   0.9258   17.913   1.0784 1.051311 1.421280 
1 1 1   25   24   10 o   9.4580   1.3820   0.9897   0.2528   1.0715   0.3623   0.9119   0.3531   9.8710   1.9028   9.0449   2.0048 0.8261042 2.764083 
1 1 1   25   24   11 o   12.956   0.9584   1.7207   0.2423   1.6526   0.3080   1.8314   0.3926   12.668   1.2155   13.243   1.4821 -0.5747643 1.916831 
1 1 1   25   24   12 o   14.257   0.8254   2.0944   0.2336   2.1253   0.3136   2.0558   0.3502   14.401   1.0888   14.113   1.2408 0.2882614 1.650813 
1 1 1   25   24   13 o   30.121   0.4395   9.1506   0.2646   9.5917   0.3760   8.7178   0.3724   30.845   0.6095   29.397   0.6335 1.448200 0.8790817 
1 1 1   25   24   14 o   16.093   0.6774   2.6615   0.2166   2.9091   0.3003   2.3931   0.3127   16.901   0.8883   15.284   1.0228 1.616855 1.354729 
1 1 1   25   24   15 o   15.127   0.6947   2.3505   0.2095   2.4611   0.2895   2.2290   0.3035   15.520   0.9328   14.735   1.0298 0.7843227 1.389498 
1 1 1   25   24   16 o   14.555   0.6988   2.1753   0.2033   2.1946   0.2829   2.1546   0.2923   14.630   0.9667   14.480   1.0093 0.1500206 1.397571 
1 1 1   25   24   17 o   5.1243   1.3577   0.2207   0.1936   0.0924   0.2643   0.3689   0.2842   4.3986   1.8266   5.8500   2.0093 -1.451353 2.715494 
1 1 1   25   24   18 o   16.274   0.6107   2.6979   0.1982   2.5580   0.2684   2.8658   0.2940   15.818   0.8484   16.730   0.8787 -0.9114695 1.221404 
1 1 1   25   24   19 o   9.6735   0.9470   0.9896   0.1828   0.9739   0.2499   1.0077   0.2682   9.6061   1.3006   9.7408   1.3768 -0.1346731 1.893939 
1 1 1   25   24   20 o   7.2561   1.1872   0.5913   0.1705   0.4482   0.2321   0.7592   0.2513   6.2566   1.7735   8.2556   1.5786 -1.998988 2.374350 
1 1 1   25   24   21 o   10.117   0.8509   1.0901   0.1700   1.1858   0.2304   0.9758   0.2517   10.660   1.0809   9.5744   1.3145 1.085098 1.701806 
1 1 1   25   24   22 o   5.9477   1.2401   0.4121   0.1600   0.4802   0.2172   0.3314   0.2365   6.4553   1.6702   5.4402   1.8334 1.015178 2.480122 
1 1 1   25   24   23 o   3.8223   1.1495   0.0447   0.1539   0.0035   0.2110   0.0914   0.2249   3.5845   1.5636   4.0600   1.6853 -0.4755087 2.298994 
1 1 1   25   24   24 o   6.1574   1.1631   0.4474   0.1485   0.5365   0.2042   0.3473   0.2164   6.8434   1.5308   5.4714   1.7515 1.372004 2.326135 
1 1 1   25   24   25 o   9.1007   0.7919   0.8848   0.1434   0.9458   0.1986   0.8182   0.2074   9.4639   1.0490   8.7376   1.1866 0.7262707 1.583765 
1 1 1   25   24   26 o   8.4427   0.8217   0.7671   0.1383   0.7929   0.1907   0.7385   0.2009   8.6200   1.1060   8.2654   1.2155 0.3546658 1.643391 
1 1 1   25   24   27 o   6.8091   1.0604   0.5396   0.1406   0.5712   0.2022   0.5100   0.1956   7.0138   1.4866   6.6044   1.5126 0.4094510 2.120809 
1 1 1   25   24   28 o   5.2825   1.1169   0.3293   0.1323   0.2191   0.1868   0.4401   0.1874   4.4789   1.6200   6.0861   1.5378 -1.607171 2.233707 
1 1 1   25   24   29 o   5.1267   1.0988   0.3116   0.1278   0.4191   0.1800   0.2025   0.1813   5.9230   1.5138   4.3304   1.5931 1.592667 2.197633 
1 1 1   25   24   30 o   4.2328   1.1174   0.1862   0.1293   0.1206   0.1782   0.2590   0.1880   3.7903   1.5275   4.6754   1.6313 -0.8850207 2.234826 
1 1 1   25   24   31 o   4.3346   1.1043   0.2189   0.1226   0.2254   0.1706   0.2120   0.1764   4.3749   1.5515   4.2943   1.5720 0.8061218E-01 2.208697 
1 1 1   25   24   32 o   7.4152   0.7617   0.6111   0.1129   0.5986   0.1597   0.6236   0.1598   7.3311   1.0891   7.4993   1.0651 -0.1682014 1.523347 
1 1 1   25   24   33 o   9.6710   0.5354   0.9905   0.1034   1.0729   0.1509   0.9177   0.1419   10.053   0.7505   9.2885   0.7638 0.7649698 1.070789 
1 1 1   25   24   34 o   5.3236   0.8890   0.3535   0.0941   0.4163   0.1301   0.2843   0.1364   5.9331   1.1367   4.7141   1.3672 1.218954 1.778028 
1 1 1   25   24   35 o   4.0260   0.9393   0.1998   0.0889   0.1587   0.1230   0.2447   0.1286   3.6608   1.3155   4.3912   1.3411 -0.7304111 1.878584 
1 1 1   25   24   36 o   5.0085   0.8413   0.3031   0.0831   0.2728   0.1146   0.3368   0.1207   4.7246   1.2076   5.2924   1.1716 -0.5677142 1.682522 
1 1 1   25   24   37 o   4.6658   0.8431   0.2671   0.0795   0.2988   0.1091   0.2313   0.1160   5.0156   1.1167   4.3160   1.2635 0.6996365 1.686215 
1 1 1   25   24   38 o   5.1269   0.7439   0.3110   0.0749   0.4009   0.1044   0.2158   0.1075   6.0570   0.8622   4.1968   1.2126 1.860218 1.487897 
1 1 1   25   24   39 o   4.4331   0.8310   0.2388   0.0757   0.2800   0.1073   0.1980   0.1068   4.8437   1.1274   4.0226   1.2210 0.8211193 1.661942 
1 1 1   25   24   40 o   3.6178   0.8272   0.1557   0.0690   0.1794   0.0957   0.1298   0.0997   3.8646   1.1521   3.3709   1.1872 0.4936447 1.654324 
1 1 1   25   24   41 o   4.9889   0.6551   0.2777   0.0634   0.2101   0.0863   0.3566   0.0933   4.2378   1.0278   5.7400   0.8126 -1.502161 1.310207 
1 1 1   25   24   42 o   2.2757   0.7176  -0.0167   0.0675   0.0171   0.0910  -0.0582   0.1007   2.4217   1.0412   2.1298   0.9880 0.2919378 1.435292 
1 1 1   25   24   43 o   4.9226   0.6156   0.2755   0.0575   0.3630   0.0809   0.1863   0.0817   5.8533   0.6909   3.9920   1.0192 1.861323 1.231268 
1 1 1   25   24   44 o   3.4684   0.6593   0.1345   0.0539   0.2283   0.0755   0.0369   0.0769   4.5133   0.8670   2.4236   0.9935 2.089730 1.318570 
1 1 1   25   24   45 f   2.2428   0.6690   0.0199   0.0514   0.0219   0.0718   0.0177   0.0737   2.2482   0.9437   2.2373   0.9485 0.1087046E-01 1.338001 
1 1 1   25   24   46 o   2.2568   0.6466   0.0267   0.0473   0.0608   0.0659  -0.0095   0.0678   2.5452   0.9558   1.9684   0.8710 0.5768341 1.293127 
1 1 1   25   24   47 o   1.9191   0.5945  -0.0041   0.0437  -0.0099   0.0620   0.0015   0.0615   1.8816   0.8328   1.9567   0.8486 -0.7504869E-01 1.188977 
1 1 1   25   25    0 o   3.9350   1.6931   0.1830   0.3454   0.1830   0.3454   0.1830   0.3454   3.9350   2.3944   3.9350   2.3944 0.000000 0.000000 
1 1 1   25   25    1 o   16.278   0.7483   2.7168   0.2435   2.8131   0.3488   2.6252   0.3402   16.561   1.0530   15.994   1.0636 0.5667858 1.496657 
1 1 1   25   25    2 o   8.2908   1.4576   0.7942   0.2472   1.0190   0.3424   0.5492   0.3573   9.5886   1.8513   6.9930   2.2519 2.595593 2.915188 
1 1 1   25   25    3 f   11.892   0.9804   1.4637   0.2308   1.3802   0.3024   1.5804   0.3573   11.516   1.3129   12.268   1.4563 -0.7516441 1.960758 
1 1 1   25   25    4 o   4.3444   1.3361  -0.0042   0.2158  -0.0363   0.2927   0.0341   0.3195   4.1390   1.8234   4.5498   1.9534 -0.4107366 2.672127 
1 1 1   25   25    5 o   11.858   0.9473   1.4818   0.2220   1.5879   0.2995   1.3523   0.3307   12.381   1.2094   11.336   1.4584 1.044458 1.894640 
1 1 1   25   25    6 o   20.211   0.5714   4.1560   0.2305   4.2146   0.3174   4.0906   0.3353   20.374   0.7790   20.049   0.8362 0.3249149 1.142811 
1 1 1   25   25    7 o   17.740   0.6072   3.1923   0.2147   3.0359   0.2891   3.3844   0.3205   17.266   0.8373   18.213   0.8797 -0.9471054 1.214460 
1 1 1   25   25    8 o   4.2893   1.3080   0.0086   0.2058  -0.0706   0.2829   0.0975   0.2999   3.9358   1.7571   4.6428   1.9379 -0.7069631 2.615927 
1 1 1   25   25    9 o   5.3228   1.3669   0.2655   0.1912   0.1625   0.2610   0.3849   0.2810   4.7009   1.8654   5.9447   1.9985 -1.243736 2.733814 
1 1 1   25   25   10 f   7.6941   1.2536   0.6698   0.1902   0.5446   0.2674   0.7980   0.2706   6.9056   1.8841   8.4827   1.6542 -1.577095 2.507251 
1 1 1   25   25   11 o   8.6985   1.1482   0.8496   0.1915   0.9729   0.2567   0.6948   0.2877   9.6057   1.3362   7.7913   1.8677 1.814358 2.296476 
1 1 1   25   25   12 o   4.9573   1.3192   0.2274   0.1777   0.2283   0.2442   0.2264   0.2590   4.9334   1.8424   4.9812   1.8885 -0.4776525E-01 2.638325 
1 1 1   25   25   13 o   13.120   0.7026   1.7727   0.1841   1.6852   0.2529   1.8715   0.2686   12.778   0.9895   13.463   0.9977 -0.6845150 1.405175 
1 1 1   25   25   14 o   15.104   0.6038   2.3439   0.1809   2.3894   0.2425   2.2868   0.2717   15.294   0.7929   14.913   0.9109 0.3817644 1.207663 
1 1 1   25   25   15 o   7.8364   1.1172   0.6958   0.1709   0.8836   0.2379   0.4953   0.2457   9.1266   1.3031   6.5462   1.8150 2.580399 2.234368 
1 1 1   25   25   16 o   6.0230   1.2512   0.4136   0.1674   0.5548   0.2361   0.2708   0.2374   6.9470   1.7090   5.0989   1.8278 1.848143 2.502320 
1 1 1   25   25   17 o   13.889   0.5974   1.9972   0.1648   2.1610   0.2270   1.8148   0.2396   14.523   0.7815   13.255   0.9038 1.267931 1.194872 
1 1 1   25   25   18 o   9.7883   0.7962   1.0088   0.1558   0.9669   0.2155   1.0546   0.2254   9.5765   1.1250   10.000   1.1270 -0.4236765 1.592417 
1 1 1   25   25   19 o   6.2308   1.1698   0.4491   0.1502   0.3530   0.2075   0.5548   0.2177   5.5237   1.7067   6.9378   1.6003 -1.414114 2.339656 
1 1 1   25   25   20 o   11.909   0.6359   1.5012   0.1479   1.8105   0.2055   1.1691   0.2129   13.264   0.7747   10.555   1.0087 2.708604 1.271860 
1 1 1   25   25   21 o   9.2325   0.7594   0.8985   0.1399   0.8257   0.1903   0.9839   0.2062   8.8263   1.0781   9.6388   1.0697 -0.8124599 1.518742 
1 1 1   25   25   22 o   11.042   0.6114   1.2749   0.1343   1.3873   0.1873   1.1558   0.1927   11.572   0.8091   10.511   0.9168 1.061369 1.222760 
1 1 1   25   25   23 f   4.3269   1.1140   0.1925   0.1276   0.2546   0.1776   0.1263   0.1835   4.7299   1.5889   3.9239   1.5620 0.8060250 2.228072 
1 1 1   25   25   24 o   3.9918   1.0813   0.1485   0.1226   0.1905   0.1680   0.1008   0.1792   4.2418   1.5362   3.7418   1.5221 0.4999428 2.162581 
1 1 1   25   25   25 o   5.5627   1.0477   0.3655   0.1185   0.3478   0.1627   0.3855   0.1730   5.4276   1.4648   5.6978   1.4982 -0.2702355 2.095326 
1 1 1   25   25   26 o   6.6044   0.9052   0.4953   0.1169   0.5439   0.1630   0.4440   0.1676   7.0504   1.1561   6.1583   1.3932 0.8920889 1.810366 
1 1 1   25   25   27 o   2.8788   0.9111  -0.0286   0.1088   0.0042   0.1508  -0.0642   0.1571   2.9952   1.3142   2.7625   1.2623 0.2327354 1.822210 
1 1 1   25   25   28 o   10.900   0.4781   1.2419   0.1036   1.3621   0.1443   1.1142   0.1488   11.475   0.6286   10.325   0.7204 1.150574 0.9561016 
1 1 1   25   25   29 o   3.0681   0.9112   0.0282   0.0990  -0.0591   0.1348   0.1306   0.1459   2.5283   1.1610   3.6079   1.4047 -1.079641 1.822417 
1 1 1   25   25   30 o   8.9145   0.5468   0.8448   0.0973   0.7743   0.1343   0.9227   0.1411   8.5131   0.7889   9.3160   0.7575 -0.8028603 1.093696 
1 1 1   25   25   31 o   3.7302   0.9557   0.1646   0.0923   0.1387   0.1284   0.1923   0.1328   3.5201   1.3312   3.9402   1.3715 -0.4200349 1.911324 
1 1 1   25   25   32 o   4.1988   0.9388   0.2204   0.0890   0.1848   0.1237   0.2585   0.1281   3.8775   1.3258   4.5201   1.3297 -0.6426842 1.877698 
1 1 1   25   25   33 o   3.3204   0.8720   0.0954   0.0830   0.0059   0.1109   0.2095   0.1253   2.5520   1.1232   4.0889   1.3342 -1.536900 1.744095 
1 1 1   25   25   34 o   3.5527   0.8987   0.1469   0.0811   0.1350   0.1138   0.1592   0.1157   3.4506   1.2627   3.6548   1.2793 -0.2042580 1.797449 
1 1 1   25   25   35 o   3.4806   0.8790   0.1388   0.0776   0.1208   0.1075   0.1585   0.1121   3.3138   1.2252   3.6473   1.2608 -0.3334172 1.758071 
1 1 1   25   25   36 o   4.0189   0.8171   0.1934   0.0738   0.1107   0.1047   0.2752   0.1041   3.2208   1.2055   4.8171   1.1035 -1.596383 1.634282 
1 1 1   25   25   37 o   8.5931   0.3979   0.7684   0.0682   0.7106   0.0963   0.8266   0.0967   8.2563   0.5833   8.9299   0.5412 -0.6735563 0.7957036 
1 1 1   25   25   38 o   2.6313   0.7499   0.0282   0.0665   0.1118   0.0952  -0.0516   0.0930   3.1957   1.1564   2.0669   0.9552 1.128770 1.499853 
1 1 1   25   25   39 o   4.2080   0.7379   0.2072   0.0630   0.2683   0.0911   0.1513   0.0872   4.8364   0.9761   3.5796   1.1069 1.256829 1.475815 
1 1 1   25   25   40 o   2.3897   0.7154   0.0215   0.0594   0.0023   0.0828   0.0419   0.0852   2.2375   0.9778   2.5418   1.0444 -0.3042700 1.430703 
1 1 1   25   25   41 o   2.1189   0.6613  -0.0184   0.0562  -0.0603   0.0766   0.0305   0.0827   1.8064   0.8461   2.4315   1.0165 -0.6250889 1.322589 
1 1 1   25   25   42 o   2.5573   0.6931   0.0524   0.0512   0.0185   0.0703   0.0907   0.0748   2.2038   0.9298   2.9109   1.0280 -0.7070589 1.386108 
1 1 1   25   25   43 o   2.7463   0.6636   0.0741   0.0468   0.0282   0.0654   0.1221   0.0670   2.2274   0.9149   3.2651   0.9614 -1.037695 1.327156 
1 1 1   25   25   44 o   2.6231   0.6428   0.0712   0.0415   0.0558   0.0580   0.0872   0.0593   2.4305   0.9001   2.8158   0.9180 -0.3853614 1.285681 
1 1 1   25   25   45 o   2.2343   0.6108   0.0408   0.0388   0.0383   0.0533   0.0436   0.0566   2.1882   0.8495   2.2803   0.8778 -0.9216738E-01 1.221551 
1 1 1   25   26    0 o   2.9771   1.3917  -0.0080   0.2918  -0.0080   0.2918  -0.0080   0.2918   2.9771   1.9682   2.9771   1.9682 0.000000 0.000000 
1 1 1   25   26    1 o   14.970   0.7295   2.3220   0.2181   2.3339   0.3175   2.3114   0.3000   14.992   1.0590   14.948   1.0036 0.4396439E-01 1.459015 
1 1 1   25   26    2 o   9.1861   0.9872   0.9008   0.1812   0.8910   0.2614   0.9099   0.2514   9.1226   1.4326   9.2495   1.3588 -0.1268406 1.974463 
1 1 1   25   26    3 o   15.978   0.6199   2.6166   0.1977   2.4058   0.2741   2.8455   0.2856   15.299   0.8957   16.657   0.8572 -1.358315 1.239742 
1 1 1   25   26    4 o   13.629   0.7860   1.9362   0.2110   1.9272   0.2757   1.9490   0.3279   13.640   1.0108   13.618   1.2041 0.2147388E-01 1.572067 
1 1 1   25   26    5 o   9.2722   1.0366   0.9213   0.1918   0.8551   0.2610   0.9990   0.2828   8.9127   1.4641   9.6317   1.4679 -0.7189760 2.073191 
1 1 1   25   26    6 o   12.505   0.7427   1.6216   0.1854   1.5408   0.2536   1.7145   0.2718   12.175   1.0417   12.835   1.0588 -0.6598406 1.485312 
1 1 1   25   26    7 o   4.0135   1.2169   0.0068   0.1794  -0.1109   0.2445   0.1439   0.2640   3.4705   1.5821   4.5566   1.8495 -1.086040 2.433875 
1 1 1   25   26    8 o   4.5721   1.2438   0.1670   0.1668   0.2846   0.2352   0.0483   0.2365   5.1687   1.8229   3.9756   1.6928 1.193151 2.487683 
1 1 1   25   26    9 o   4.1130   1.2260   0.0714   0.1725   0.0587   0.2458   0.0837   0.2420   4.0715   1.7296   4.1546   1.7380 -0.8306885E-01 2.451963 
1 1 1   25   26   10 o   5.3161   1.2462   0.3064   0.1633   0.4429   0.2267   0.1593   0.2353   6.1712   1.7539   4.4610   1.7709 1.710208 2.492432 
1 1 1   25   26   11 o   3.2268   1.0344  -0.1943   0.1601   0.0717   0.2200  -0.4940   0.2336   3.9459   1.6542   2.5077   1.2424 1.438213 2.068790 
1 1 1   25   26   12 o   3.6535   1.1387  -0.0282   0.1669   0.0774   0.2161  -0.1842   0.2628   3.9383   1.6446   3.3688   1.5755 0.5694437 2.277467 
1 1 1   25   26   13 o   18.286   0.4484   3.4093   0.1638   3.5015   0.2282   3.3112   0.2353   18.551   0.6151   18.021   0.6528 0.5306168 0.8968996 
1 1 1   25   26   14 o   19.460   0.4127   3.8520   0.1598   3.8797   0.2158   3.8183   0.2378   19.554   0.5519   19.366   0.6138 0.1885204 0.8254759 
1 1 1   25   26   15 o   12.516   0.5855   1.6228   0.1459   1.6500   0.1985   1.5908   0.2152   12.651   0.7846   12.380   0.8693 0.2714319 1.171033 
1 1 1   25   26   16 o   3.6105   1.0821   0.0470   0.1357   0.0104   0.1868   0.0878   0.1973   3.3926   1.4756   3.8285   1.5832 -0.4358726 2.164281 
1 1 1   25   26   17 o   3.3731   1.0350   0.0027   0.1326   0.0751   0.1820  -0.0792   0.1936   3.6546   1.5166   3.0915   1.4089 0.5631170 2.070019 
1 1 1   25   26   18 o   2.9128   0.9516  -0.1230   0.1316  -0.2061   0.1818  -0.0316   0.1907   2.5939   1.2413   3.2317   1.4426 -0.6377382 1.903177 
1 1 1   25   26   19 o   7.7064   0.8246   0.6424   0.1271   0.6272   0.1773   0.6585   0.1822   7.6135   1.1641   7.7994   1.1682 -0.1858869 1.649179 
1 1 1   25   26   20 o   10.394   0.5834   1.1286   0.1207   1.1487   0.1643   1.1050   0.1780   10.517   0.7812   10.270   0.8667 0.2462282 1.166772 
1 1 1   25   26   21 o   4.8447   1.0506   0.2729   0.1179   0.3784   0.1641   0.1603   0.1695   5.6663   1.4433   4.0231   1.5271 1.643264 2.101226 
1 1 1   25   26   22 o   3.7347   1.0285   0.1102   0.1152   0.0239   0.1590   0.2054   0.1670   3.1732   1.3705   4.2961   1.5340 -1.122933 2.057022 
1 1 1   25   26   23 o   4.5682   1.0393   0.2445   0.1086   0.2006   0.1489   0.2944   0.1587   4.1972   1.4534   4.9393   1.4860 -0.7421679 2.078561 
1 1 1   25   26   24 o   6.5462   0.8037   0.4822   0.1025   0.5047   0.1411   0.4571   0.1490   6.7986   1.0378   6.2938   1.2276 0.5047774 1.607475 
1 1 1   25   26   25 o   7.1424   0.6896   0.5554   0.0984   0.5426   0.1361   0.5694   0.1425   7.0632   0.9637   7.2217   0.9866 -0.1584787 1.379168 
1 1 1   25   26   26 o   5.0749   0.9531   0.3169   0.0984   0.3325   0.1411   0.3022   0.1372   5.1989   1.3463   4.9509   1.3494 0.2479587 1.906205 
1 1 1   25   26   27 o   3.4108   0.9363   0.1199   0.0915   0.1296   0.1273   0.1094   0.1318   3.4723   1.3217   3.3493   1.3267 0.1230180 1.872686 
1 1 1   25   26   28 o   2.5029   0.8040  -0.0349   0.0889   0.0082   0.1225  -0.0830   0.1293   2.6679   1.1768   2.3379   1.0959 0.3299930 1.607993 
1 1 1   25   26   29 o   3.5745   0.9109   0.1478   0.0857   0.1905   0.1158   0.0960   0.1275   3.9341   1.2829   3.2150   1.2936 0.7191532 1.821826 
1 1 1   25   26   30 o   3.0551   0.8411   0.0699   0.0811   0.1609   0.1131  -0.0264   0.1164   3.6690   1.2668   2.4413   1.1067 1.227714 1.682170 
1 1 1   25   26   31 o   2.3134   0.7495  -0.0424   0.0784  -0.0277   0.1087  -0.0584   0.1133   2.3574   1.0690   2.2695   1.0508 0.8791327E-01 1.499031 
1 1 1   25   26   32 o   5.6268   0.6684   0.3538   0.0724   0.2769   0.0989   0.4429   0.1064   4.8697   1.0451   6.3839   0.8335 -1.514151 1.336830 
1 1 1   25   26   33 o   3.4816   0.8465   0.1415   0.0714   0.1445   0.0978   0.1382   0.1045   3.5075   1.1787   3.4557   1.2153 0.5180502E-01 1.693045 
1 1 1   25   26   34 o   4.1521   0.8285   0.2082   0.0734   0.2617   0.1051   0.1571   0.1027   4.6735   1.1340   3.6307   1.2083 1.042805 1.657064 
1 1 1   25   26   35 o   4.1708   0.8358   0.2122   0.0733   0.2347   0.1019   0.1879   0.1056   4.4160   1.1442   3.9257   1.2186 0.4902873 1.671593 
1 1 1   25   26   36 o   6.3443   0.5218   0.4304   0.0661   0.4464   0.0923   0.4135   0.0947   6.4797   0.7123   6.2088   0.7627 0.2709193 1.043572 
1 1 1   25   26   37 o   3.5564   0.8073   0.1494   0.0669   0.1857   0.0916   0.1079   0.0979   3.9429   1.1130   3.1699   1.1698 0.7730772 1.614670 
1 1 1   25   26   38 o   2.6431   0.7370   0.0497   0.0601   0.0021   0.0846   0.0980   0.0852   2.2571   0.9874   3.0291   1.0943 -0.7720065 1.473921 
1 1 1   25   26   39 o   3.3534   0.7306   0.1302   0.0545   0.1074   0.0784   0.1515   0.0757   3.1011   1.0558   3.6057   1.0103 -0.5046160 1.461280 
1 1 1   25   26   40 o   2.4511   0.6562   0.0379   0.0495  -0.0284   0.0709   0.1012   0.0692   1.8918   0.8595   3.0104   0.9918 -1.118619 1.312459 
1 1 1   25   26   41 o   3.0656   0.6462   0.1055   0.0435   0.0787   0.0614   0.1327   0.0617   2.7179   0.9339   3.4133   0.8934 -0.6953776 1.292437 
1 1 1   25   26   42 o   2.4291   0.6347   0.0546   0.0414   0.0726   0.0583   0.0362   0.0589   2.6300   0.9097   2.2282   0.8853 0.4017670 1.269388 
1 1 1   25   26   43 o   4.4201   0.4199   0.2038   0.0370   0.2013   0.0505   0.2066   0.0545   4.3973   0.5742   4.4429   0.6128 -0.4563236E-01 0.8397877 
1 1 1   25   27    0 o   1.9820   0.9977  -0.2296   0.2219  -0.2296   0.2219  -0.2296   0.2219   1.9820   1.4110   1.9820   1.4110 0.000000 0.000000 
1 1 1   25   27    1 o   11.794   0.6671   1.4507   0.1572   1.5362   0.2246   1.3687   0.2201   12.144   0.9248   11.444   0.9616 0.6998854 1.334183 
1 1 1   25   27    2 o   4.4440   1.1469   0.1346   0.1526   0.3774   0.2201  -0.0898   0.2116   5.6606   1.7598   3.2273   1.4714 2.433372 2.293892 
1 1 1   25   27    3 o   4.2097   1.1942   0.1268   0.1554   0.2110   0.2272   0.0528   0.2130   4.6388   1.7660   3.7806   1.6081 0.8582225 2.388468 
1 1 1   25   27    4 o   4.3251   1.1896   0.1323   0.1568   0.2940   0.2283  -0.0119   0.2156   5.1178   1.7969   3.5323   1.5593 1.585507 2.379100 
1 1 1   25   27    5 o   6.9757   1.1846   0.5837   0.1647   0.6807   0.2229   0.4672   0.2443   7.7314   1.4948   6.2200   1.8380 1.511414 2.369102 
1 1 1   25   27    6 o   10.267   0.7520   1.1195   0.1536   1.0153   0.2198   1.2192   0.2149   9.7640   1.1255   10.770   0.9975 -1.006404 1.503946 
1 1 1   25   27    7 o   13.135   0.5554   1.7831   0.1457   1.8479   0.2037   1.7151   0.2085   13.393   0.7605   12.878   0.8097 0.5152626 1.110855 
1 1 1   25   27    8 o   11.108   0.6300   1.2903   0.1394   1.3576   0.1926   1.2162   0.2021   11.437   0.8418   10.778   0.9376 0.6591845 1.260073 
1 1 1   25   27    9 o   4.3995   1.1934   0.1824   0.1479   0.1339   0.2036   0.2366   0.2152   4.0881   1.6386   4.7109   1.7354 -0.6227736 2.386739 
1 1 1   25   27   10 o   3.7404   1.1131   0.0683   0.1414   0.0521   0.1926   0.0873   0.2082   3.6074   1.5316   3.8734   1.6155 -0.2659812 2.226115 
1 1 1   25   27   11 o   8.6487   0.8288   0.8084   0.1431   0.8310   0.1983   0.7839   0.2066   8.7989   1.1271   8.4986   1.2155 0.3003283 1.657644 
1 1 1   25   27   12 o   3.3120   1.0401  -0.0277   0.1387  -0.0804   0.1892   0.0335   0.2039   3.0359   1.3863   3.5881   1.5509 -0.5521460 2.080134 
1 1 1   25   27   13 o   3.5203   1.0611   0.0098   0.1426   0.1496   0.1885  -0.1770   0.2179   4.0647   1.5938   2.9759   1.4012 1.088759 2.122163 
1 1 1   25   27   14 o   3.4028   1.0399   0.0205   0.1299  -0.0226   0.1751   0.0732   0.1936   3.1219   1.3884   3.6837   1.5484 -0.5617735 2.079738 
1 1 1   25   27   15 o   8.1739   0.8201   0.7480   0.1261   0.9307   0.1761   0.5555   0.1808   9.3801   0.9386   6.9676   1.3451 2.412464 1.640203 
1 1 1   25   27   16 o   15.838   0.3982   2.5684   0.1258   2.6578   0.1736   2.4696   0.1825   16.144   0.5376   15.533   0.5876 0.6111641 0.7964005 
1 1 1   25   27   17 o   2.9136   0.9348  -0.0544   0.1190  -0.0257   0.1645  -0.0858   0.1723   2.9929   1.3378   2.8343   1.3061 0.1586189 1.869699 
1 1 1   25   27   18 o   7.1861   0.8317   0.5799   0.1160   0.6274   0.1606   0.5280   0.1677   7.6006   1.0563   6.7716   1.2849 0.8290162 1.663324 
1 1 1   25   27   19 f   3.3633   0.9754   0.0638   0.1100   0.1518   0.1537  -0.0285   0.1574   3.8357   1.4546   2.8909   1.3000 0.9448032 1.950873 
1 1 1   25   27   20 o   3.4989   0.9832   0.1077   0.1031   0.0831   0.1415   0.1356   0.1506   3.3104   1.3507   3.6874   1.4289 -0.3769910 1.966305 
1 1 1   25   27   21 o   9.5235   0.5192   0.9565   0.0987   0.9920   0.1371   0.9184   0.1421   9.7257   0.7050   9.3213   0.7625 0.4043779 1.038486 
1 1 1   25   27   22 o   9.0685   0.5569   0.8962   0.0983   1.0167   0.1318   0.7449   0.1476   9.8504   0.6688   8.2867   0.8908 1.563704 1.113895 
1 1 1   25   27   23 f   4.2982   0.9169   0.2277   0.0924   0.3251   0.1277   0.1209   0.1337   5.1645   1.2486   3.4319   1.3430 1.732609 1.833702 
1 1 1   25   27   24 o   3.7924   0.9402   0.1747   0.0883   0.1725   0.1217   0.1770   0.1283   3.7728   1.3130   3.8119   1.3459 -0.3912902E-01 1.880312 
1 1 1   25   27   25 o   3.0039   0.8806   0.0660   0.0870   0.0466   0.1205   0.0872   0.1257   2.8614   1.2131   3.1465   1.2767 -0.2850249 1.761153 
1 1 1   25   27   26 o   6.3902   0.7367   0.4868   0.0867   0.3073   0.1252   0.6526   0.1203   4.9861   1.2552   7.7942   0.7716 -2.808102 1.473377 
1 1 1   25   27   27 o   2.9593   0.8306   0.0580   0.0797   0.1447   0.1120  -0.0312   0.1136   3.5271   1.2563   2.3916   1.0870 1.135463 1.661299 
1 1 1   25   27   28 o   2.4526   0.7741  -0.0119   0.0779   0.0101   0.1075  -0.0362   0.1129   2.5435   1.1129   2.3618   1.0762 0.1817293 1.548107 
1 1 1   25   27   29 o   3.8777   0.8664   0.1840   0.0756   0.1992   0.1009   0.1646   0.1141   4.0535   1.1757   3.7018   1.2731 0.3516219 1.732896 
1 1 1   25   27   30 o   3.3521   0.8599   0.1199   0.0763   0.0718   0.1049   0.1740   0.1112   2.9172   1.1734   3.7871   1.2573 -0.8698919 1.719794 
1 1 1   25   27   31 o   3.9570   0.8276   0.1877   0.0718   0.1381   0.1003   0.2400   0.1030   3.4500   1.1927   4.4640   1.1476 -1.013981 1.655122 
1 1 1   25   27   32 o   2.1382   0.7008  -0.0571   0.0714  -0.0518   0.0996  -0.0627   0.1025   2.1455   0.9904   2.1309   0.9917 0.1456714E-01 1.401530 
1 1 1   25   27   33 o   3.3663   0.8198   0.1298   0.0668   0.1221   0.0913   0.1386   0.0981   3.2805   1.1376   3.4521   1.1807 -0.1716225 1.639585 
1 1 1   25   27   34 o   2.4331   0.7195   0.0107   0.0626  -0.0544   0.0872   0.0800   0.0899   1.9802   0.9189   2.8861   1.1074 -0.9058930 1.439023 
1 1 1   25   27   35 o   2.6899   0.7349   0.0626   0.0572   0.0901   0.0805   0.0345   0.0815   2.9305   1.0629   2.4493   1.0153 0.4812722 1.469898 
1 1 1   25   27   36 o   3.4354   0.7023   0.1369   0.0512   0.1496   0.0714   0.1233   0.0734   3.5969   0.9699   3.2740   1.0160 0.3228674 1.404598 
1 1 1   25   27   37 f   2.1132   0.6521  -0.0021   0.0525   0.0201   0.0742  -0.0245   0.0744   2.2623   0.9552   1.9642   0.8879 0.2980832 1.304104 
1 1 1   25   27   38 o   5.6694   0.3943   0.3341   0.0447   0.3502   0.0631   0.3180   0.0632   5.8115   0.5432   5.5273   0.5716 0.2841849 0.7885756 
1 1 1   25   27   39 o   2.5737   0.6765   0.0634   0.0468   0.0542   0.0673   0.0720   0.0650   2.4876   0.9570   2.6598   0.9563 -0.1722527 1.352911 
1 1 1   25   27   40 o   3.7706   0.6066   0.1612   0.0447   0.1461   0.0651   0.1747   0.0616   3.5768   0.9078   3.9643   0.8047 -0.3874350 1.213104 
1 1 1   25   27   41 o   2.0429   0.6128   0.0122   0.0435   0.0134   0.0636   0.0111   0.0595   2.0797   0.8814   2.0061   0.8516 0.7358885E-01 1.225593 
1 1 1   25   28    0 o   5.2727   1.2699   0.3832   0.1695   0.3832   0.1695   0.3832   0.1695   5.2727   1.7959   5.2727   1.7959 0.000000 0.000000 
1 1 1   25   28    1 o   3.2411   0.9954   0.0055   0.1218   0.0711   0.1731  -0.0589   0.1715   3.5372   1.4741   2.9451   1.3378 0.5921397 1.990713 
1 1 1   25   28    2 o   4.8137   1.1207   0.2688   0.1252   0.3097   0.1831   0.2328   0.1715   5.0956   1.6091   4.5317   1.5605 0.5638928 2.241487 
1 1 1   25   28    3 o   6.7733   0.9546   0.5164   0.1268   0.6320   0.1872   0.4182   0.1725   7.5842   1.2339   5.9625   1.4569 1.621681 1.909213 
1 1 1   25   28    4 o   3.3079   1.0158  -0.0072   0.1291   0.1035   0.1866  -0.1091   0.1789   3.7833   1.5485   2.8325   1.3151 0.9508271 2.031548 
1 1 1   25   28    5 o   6.4834   1.0044   0.4896   0.1267   0.4482   0.1767   0.5334   0.1819   6.1726   1.4537   6.7941   1.3863 -0.6215019 2.008768 
1 1 1   25   28    6 o   5.1315   1.1359   0.3153   0.1288   0.3012   0.1728   0.3331   0.1933   5.0249   1.5585   5.2381   1.6531 -0.2132063 2.271893 
1 1 1   25   28    7 o   8.1522   0.8043   0.7235   0.1311   0.7231   0.1886   0.7238   0.1822   8.1376   1.1590   8.1668   1.1156 -0.2920437E-01 1.608652 
1 1 1   25   28    8 o   7.5358   0.8867   0.6367   0.1304   0.6929   0.1859   0.5822   0.1829   7.9522   1.1686   7.1194   1.3340 0.8327780 1.773431 
1 1 1   25   28    9 o   7.9306   0.7988   0.6861   0.1263   0.7597   0.1816   0.6173   0.1757   8.3672   1.0854   7.4939   1.1723 0.8732591 1.597667 
1 1 1   25   28   10 o   3.9616   1.0979   0.1493   0.1255   0.1624   0.1923   0.1397   0.1656   4.0839   1.6072   3.8392   1.4961 0.2446675 2.195811 
1 1 1   25   28   11 o   7.1811   0.7872   0.5650   0.1130   0.5513   0.1566   0.5799   0.1632   7.0958   1.1033   7.2664   1.1231 -0.1705976 1.574378 
1 1 1   25   28   12 o   10.180   0.5428   1.0950   0.1094   1.2297   0.1522   0.9506   0.1575   10.874   0.6996   9.4866   0.8301 1.387005 1.085621 
1 1 1   25   28   13 o   3.6142   1.0095   0.1056   0.1106   0.0333   0.1500   0.1916   0.1637   3.1055   1.3361   4.1229   1.5138 -1.017487 2.019057 
1 1 1   25   28   14 f   4.0042   1.0322   0.1818   0.1081   0.2046   0.1451   0.1533   0.1621   4.1672   1.4355   3.8413   1.4837 0.3258541 2.064465 
1 1 1   25   28   15 o   7.6344   0.7015   0.6395   0.1067   0.6590   0.1465   0.6176   0.1557   7.7920   0.9402   7.4769   1.0413 0.3150387 1.402956 
1 1 1   25   28   16 o   2.6511   0.8582  -0.0745   0.1066   0.0242   0.1466  -0.1852   0.1552   2.9901   1.3038   2.3121   1.1162 0.6779017 1.716348 
1 1 1   25   28   17 f   3.1335   0.9236   0.0479   0.1027   0.1403   0.1408  -0.0570   0.1500   3.6131   1.3859   2.6539   1.2212 0.9591658 1.847146 
1 1 1   25   28   18 o   3.3592   0.9595   0.1051   0.0996   0.1148   0.1372   0.0943   0.1449   3.4049   1.3521   3.3135   1.3616 0.9136748E-01 1.918921 
1 1 1   25   28   19 o   2.6792   0.8585  -0.0230   0.0996  -0.0023   0.1329  -0.0496   0.1505   2.7039   1.2058   2.6545   1.2223 0.4937315E-01 1.716990 
1 1 1   25   28   20 o   9.1299   0.5104   0.8888   0.0929   0.9058   0.1278   0.8697   0.1354   9.2460   0.6910   9.0137   0.7512 0.2323093 1.020730 
1 1 1   25   28   21 o   8.6247   0.5230   0.7945   0.0901   0.7921   0.1243   0.7971   0.1307   8.6249   0.7209   8.6246   0.7578 0.3013611E-03 1.045909 
1 1 1   25   28   22 o   3.6462   0.8881   0.1369   0.0874   0.0259   0.1201   0.2617   0.1273   2.7404   1.1874   4.5520   1.3209 -1.811568 1.776171 
1 1 1   25   28   23 o   4.0413   0.9221   0.2029   0.0847   0.1970   0.1186   0.2092   0.1210   3.9885   1.2982   4.0940   1.3098 -0.1054931 1.844183 
1 1 1   25   28   24 o   2.6315   0.8049  -0.0028   0.0832   0.0836   0.1156  -0.0958   0.1199   3.0670   1.2326   2.1960   1.0355 0.8710268 1.609821 
1 1 1   25   28   25 o   5.3601   0.7979   0.3420   0.0828   0.3143   0.1299   0.3610   0.1074   5.0196   1.2881   5.7006   0.9421 -0.6810551 1.595816 
1 1 1   25   28   26 o   5.9771   0.6419   0.3941   0.0767   0.3983   0.1074   0.3897   0.1096   6.0192   0.8920   5.9349   0.9234 0.8432531E-01 1.283896 
1 1 1   25   28   27 o   4.5064   0.8160   0.2455   0.0741   0.2655   0.1037   0.2245   0.1060   4.7216   1.1143   4.2912   1.1924 0.4304390 1.632035 
1 1 1   25   28   28 o   3.0734   0.8471   0.0899   0.0770   0.1224   0.1006   0.0440   0.1196   3.3076   1.1896   2.8391   1.2062 0.4685171 1.694113 
1 1 1   25   28   29 o   2.5680   0.7597   0.0210   0.0694   0.0847   0.0968  -0.0464   0.0996   2.9664   1.1466   2.1695   0.9969 0.7969139 1.519433 
1 1 1   25   28   30 o   2.4122   0.7305   0.0112   0.0650   0.0525   0.0891  -0.0358   0.0951   2.6560   1.0761   2.1684   0.9881 0.4875376 1.460912 
1 1 1   25   28   31 o   2.8426   0.7604   0.0703   0.0621   0.0208   0.0865   0.1230   0.0891   2.3999   1.0229   3.2854   1.1254 -0.8854713 1.520756 
1 1 1   25   28   32 o   2.5698   0.7174   0.0499   0.0557   0.0188   0.0784   0.0816   0.0791   2.2990   0.9768   2.8407   1.0509 -0.5416441 1.434766 
1 1 1   25   28   33 o   2.9618   0.7262   0.0949   0.0529   0.0781   0.0747   0.1118   0.0749   2.7804   1.0224   3.1431   1.0316 -0.3626821 1.452376 
1 1 1   25   28   34 o   2.1826   0.6528   0.0030   0.0521   0.0547   0.0733  -0.0499   0.0741   2.5433   0.9945   1.8218   0.8460 0.7214657 1.305614 
1 1 1   25   28   35 f   2.4608   0.6782   0.0507   0.0481   0.0485   0.0680   0.0529   0.0681   2.4390   0.9570   2.4827   0.9613 -0.4369211E-01 1.356455 
1 1 1   25   28   36 o   2.1260   0.6230   0.0069   0.0466   0.0588   0.0663  -0.0437   0.0655   2.5272   0.9562   1.7247   0.7988 0.8025345 1.245921 
1 1 1   25   28   37 o   2.5394   0.6479   0.0631   0.0428   0.0813   0.0606   0.0451   0.0603   2.7464   0.9282   2.3325   0.9042 0.4139693 1.295834 
1 1 1   25   28   38 o   5.1059   0.3704   0.2691   0.0378   0.2529   0.0522   0.2869   0.0547   4.9434   0.5283   5.2683   0.5193 -0.3248773 0.7407567 
1 1 1   25   29    0 o   4.7617   1.1844   0.3222   0.1444   0.3222   0.1444   0.3222   0.1444   4.7617   1.6749   4.7617   1.6749 0.000000 0.000000 
1 1 1   25   29    1 o   8.2406   0.6351   0.7337   0.1032   0.5946   0.1444   0.8790   0.1475   7.3843   0.9776   9.0968   0.8109 -1.712489 1.270113 
1 1 1   25   29    2 f   4.7479   1.0047   0.2781   0.1033   0.3083   0.1445   0.2466   0.1477   5.0123   1.3927   4.4834   1.4484 0.5289207 2.009305 
1 1 1   25   29    3 o   4.3353   1.0194   0.2283   0.1049   0.1835   0.1518   0.2693   0.1452   3.9989   1.4588   4.6718   1.4244 -0.6729195 2.038887 
1 1 1   25   29    4 o   3.4539   0.9684   0.1068   0.1005   0.0712   0.1402   0.1445   0.1441   3.2108   1.3315   3.6969   1.4066 -0.4860885 1.936865 
1 1 1   25   29    5 o   6.7427   0.7339   0.5031   0.0989   0.4830   0.1386   0.5238   0.1412   6.5981   1.0505   6.8874   1.0252 -0.2893124 1.467864 
1 1 1   25   29    6 o   2.9091   0.9072   0.0070   0.1033   0.0244   0.1451  -0.0109   0.1472   2.9827   1.2990   2.8354   1.2666 0.1472411 1.814300 
1 1 1   25   29    7 o   4.7729   1.0155   0.2832   0.1047   0.2456   0.1408   0.3297   0.1565   4.4474   1.4119   5.0985   1.4599 -0.6510906 2.030972 
1 1 1   25   29    8 o   11.746   0.4470   1.4355   0.1048   1.3916   0.1427   1.4867   0.1543   11.563   0.6172   11.928   0.6468 -0.3653975 0.8940139 
1 1 1   25   29    9 o   2.4407   0.8128  -0.1050   0.1024  -0.1351   0.1447  -0.0748   0.1450   2.3397   1.1167   2.5416   1.1815 -0.2019379 1.625684 
1 1 1   25   29   10 o   3.5541   0.9774   0.1310   0.1010   0.1714   0.1425   0.0903   0.1430   3.8205   1.4114   3.2877   1.3524 0.5327222 1.954785 
1 1 1   25   29   11 o   3.1218   0.9521   0.0499   0.1075   0.0738   0.1623   0.0312   0.1434   3.2865   1.4010   2.9572   1.2897 0.3292565 1.904197 
1 1 1   25   29   12 o   4.6803   0.9473   0.2727   0.1014   0.4161   0.1466   0.1414   0.1404   5.7925   1.2979   3.5682   1.3802 2.224300 1.894587 
1 1 1   25   29   13 o   4.9063   0.9580   0.3070   0.0972   0.2960   0.1384   0.3177   0.1366   4.8041   1.3718   5.0084   1.3375 -0.2043223 1.915923 
1 1 1   25   29   14 o   6.2437   0.8811   0.5096   0.1047   0.6459   0.1362   0.3123   0.1638   7.6685   0.8882   4.8189   1.5221 2.849561 1.762279 
1 1 1   25   29   15 o   5.2128   0.8452   0.3286   0.0865   0.2825   0.1201   0.3783   0.1247   4.7851   1.2435   5.6405   1.1450 -0.8553672 1.690340 
1 1 1   25   29   16 o   5.7181   0.7806   0.3836   0.0859   0.3561   0.1190   0.4137   0.1243   5.4845   1.1233   5.9517   1.0841 -0.4672275 1.561109 
1 1 1   25   29   17 o   3.2604   0.8931   0.1088   0.0833   0.1251   0.1155   0.0912   0.1203   3.3753   1.2659   3.1455   1.2601 0.2298336 1.786144 
1 1 1   25   29   18 o   8.8973   0.4834   0.8345   0.0857   0.7421   0.1177   0.9388   0.1251   8.3604   0.7037   9.4342   0.6628 -1.073784 0.9667249 
1 1 1   25   29   19 o   3.6371   0.8893   0.1575   0.0789   0.1623   0.1098   0.1524   0.1134   3.6801   1.2492   3.5941   1.2661 0.8597350E-01 1.778572 
1 1 1   25   29   20 o   5.1493   0.7642   0.3107   0.0763   0.2767   0.1055   0.3478   0.1103   4.8227   1.1155   5.4760   1.0447 -0.6533756 1.528316 
1 1 1   25   29   21 o   6.5967   0.5938   0.4751   0.0780   0.4995   0.1074   0.4477   0.1134   6.8086   0.7887   6.3847   0.8880 0.4238982 1.187699 
1 1 1   25   29   22 o   3.3258   0.8888   0.1194   0.0810   0.1276   0.1114   0.1102   0.1181   3.3829   1.2481   3.2687   1.2658 0.1142244 1.777657 
1 1 1   25   29   23 f   7.5285   0.5312   0.6106   0.0793   0.6740   0.1101   0.5422   0.1144   7.9760   0.6901   7.0810   0.8076 0.8950162 1.062302 
1 1 1   25   29   24 o   7.3586   0.6197   0.5924   0.0904   0.6008   0.1372   0.5860   0.1202   7.3627   0.9316   7.3545   0.8173 0.8121014E-02 1.239305 
1 1 1   25   29   25 o   3.5796   0.8863   0.1449   0.0816   0.2096   0.1164   0.0824   0.1144   4.1076   1.2801   3.0515   1.2262 1.056107 1.772614 
1 1 1   25   29   26 o   3.3429   0.8107   0.1030   0.0747  -0.0033   0.1024   0.2235   0.1091   2.4187   1.0703   4.2671   1.2179 -1.848408 1.621411 
1 1 1   25   29   27 o   2.8543   0.8052   0.0439   0.0738  -0.0309   0.0988   0.1386   0.1111   2.2342   1.0150   3.4743   1.2502 -1.240137 1.610399 
1 1 1   25   29   28 o   4.2760   0.7157   0.2126   0.0614   0.1521   0.0850   0.2786   0.0887   3.5922   1.0889   4.9597   0.9290 -1.367467 1.431350 
1 1 1   25   29   29 o   2.2719   0.6972   0.0058   0.0591   0.0203   0.0836  -0.0086   0.0835   2.3663   1.0071   2.1774   0.9646 0.1889296 1.394490 
1 1 1   25   29   30 o   2.5033   0.7183   0.0425   0.0565   0.0603   0.0804   0.0251   0.0793   2.6502   1.0404   2.3563   0.9908 0.2939188 1.436690 
1 1 1   25   29   31 o   2.2718   0.6637   0.0149   0.0524  -0.0388   0.0750   0.0659   0.0732   1.8941   0.8683   2.6495   1.0041 -0.7553507 1.327456 
1 1 1   25   29   32 o   4.4273   0.5434   0.2143   0.0466   0.1785   0.0656   0.2507   0.0662   3.9856   0.8482   4.8690   0.6795 -0.8833756 1.086801 
1 1 1   25   29   33 o   2.8755   0.6726   0.0900   0.0461   0.1146   0.0640   0.0637   0.0663   3.1720   0.9415   2.5789   0.9608 0.5930166 1.345219 
1 1 1   25   29   34 o   3.1208   0.6108   0.1063   0.0433   0.0456   0.0604   0.1702   0.0620   2.3389   0.9053   3.9028   0.8203 -1.563890 1.221627 
1 1 1   25   29   35 o   1.8482   0.5734  -0.0172   0.0429   0.0239   0.0600  -0.0602   0.0613   2.1252   0.8754   1.5712   0.7409 0.5539153 1.146837 
1 1 1   25   30    0 o   5.7560   0.8360   0.3925   0.1203   0.3925   0.1203   0.3925   0.1203   5.7560   1.1823   5.7560   1.1823 0.000000 0.000000 
1 1 1   25   30    1 o   5.8737   0.7533   0.4012   0.0852   0.3947   0.1203   0.4078   0.1208   5.8191   1.0736   5.9282   1.0568 -0.1091275 1.506507 
1 1 1   25   30    2 o   3.9298   0.9336   0.1908   0.0868   0.1818   0.1234   0.1996   0.1220   3.8520   1.3241   4.0076   1.3166 -0.1556001 1.867239 
1 1 1   25   30    3 o   6.8698   0.6273   0.5185   0.0855   0.5971   0.1227   0.4441   0.1193   7.4176   0.8269   6.3221   0.9434 1.095484 1.254541 
1 1 1   25   30    4 o   2.8551   0.8697   0.0331   0.0902   0.0642   0.1327   0.0063   0.1230   3.0476   1.2814   2.6626   1.1762 0.3850238 1.739389 
1 1 1   25   30    5 o   4.0709   0.9163   0.2033   0.0883   0.2787   0.1244   0.1268   0.1253   4.7238   1.2832   3.4181   1.3084 1.305719 1.832583 
1 1 1   25   30    6 o   3.7010   0.9284   0.1638   0.0864   0.1577   0.1210   0.1701   0.1233   3.6497   1.3056   3.7522   1.3202 -0.1025136 1.856744 
1 1 1   25   30    7 o   3.3203   0.8971   0.1066   0.0887   0.1810   0.1211   0.0206   0.1303   3.8459   1.3121   2.7947   1.2238 1.051240 1.794226 
1 1 1   25   30    8 o   3.4707   0.9057   0.1283   0.0858   0.0687   0.1185   0.1941   0.1244   2.9854   1.2300   3.9560   1.3297 -0.9705606 1.811316 
1 1 1   25   30    9 o   7.5254   0.5513   0.6116   0.0824   0.6869   0.1162   0.5355   0.1169   8.0303   0.7234   7.0206   0.8322 1.009653 1.102680 
1 1 1   25   30   10 o   3.4540   0.8829   0.1247   0.0835   0.0446   0.1171   0.2077   0.1192   2.8237   1.1962   4.0844   1.2989 -1.260715 1.765836 
1 1 1   25   30   11 o   3.5307   0.8837   0.1375   0.0832   0.0591   0.1190   0.2123   0.1163   2.9274   1.2212   4.1340   1.2777 -1.206683 1.767451 
1 1 1   25   30   12 o   4.0561   0.9122   0.2040   0.0833   0.1906   0.1167   0.2179   0.1189   3.9335   1.2879   4.1786   1.2920 -0.2450256 1.824336 
1 1 1   25   30   13 o   3.1246   0.8765   0.0913   0.0819   0.0761   0.1149   0.1070   0.1168   3.0095   1.2207   3.2397   1.2580 -0.2301965 1.752902 
1 1 1   25   30   14 o   3.9222   0.9023   0.1851   0.0820   0.1433   0.1111   0.2351   0.1215   3.5140   1.2515   4.3304   1.3000 -0.8164184 1.804577 
1 1 1   25   30   15 o   2.6369   0.8048   0.0064   0.0790  -0.0489   0.1053   0.0779   0.1196   2.2225   1.0229   3.0512   1.2428 -0.8286254 1.609630 
1 1 1   25   30   16 f   3.4899   0.8185   0.1199   0.0778  -0.0024   0.1091   0.2470   0.1111   2.4892   1.1026   4.4905   1.2099 -2.001250 1.636953 
1 1 1   25   30   17 o   3.3536   0.9003   0.1197   0.0839   0.1477   0.1193   0.0922   0.1180   3.5666   1.2942   3.1407   1.2519 0.4259169 1.800633 
1 1 1   25   30   18 o   3.9756   0.8987   0.1937   0.0819   0.1549   0.1153   0.2334   0.1165   3.6175   1.2759   4.3337   1.2660 -0.7162116 1.797405 
1 1 1   25   30   19 o   2.8365   0.8281   0.0513   0.0777   0.0087   0.1089   0.0953   0.1108   2.5487   1.1175   3.1242   1.2224 -0.5755072 1.656197 
1 1 1   25   30   20 o   5.2958   0.7388   0.3239   0.0754   0.2849   0.1026   0.3697   0.1111   4.9240   1.0716   5.6675   1.0173 -0.7434740 1.477614 
1 1 1   25   30   21 o   3.1729   0.8412   0.1063   0.0721   0.1075   0.1012   0.1051   0.1028   3.1795   1.1863   3.1662   1.1929 0.1325059E-01 1.682328 
1 1 1   25   30   22 o   2.8827   0.7862   0.0613   0.0694  -0.0128   0.0971   0.1389   0.0994   2.3090   1.0300   3.4564   1.1880 -1.147381 1.572382 
1 1 1   25   30   23 o   2.4297   0.7520   0.0063   0.0691   0.0091   0.1038   0.0040   0.0926   2.5014   1.0938   2.3581   1.0323 0.1433156 1.504010 
1 1 1   25   30   24 o   2.6505   0.7551   0.0480   0.0628   0.0133   0.0866   0.0864   0.0911   2.3512   1.0134   2.9498   1.1197 -0.5985777 1.510206 
1 1 1   25   30   25 o   3.2201   0.7617   0.1175   0.0581   0.1354   0.0819   0.0994   0.0825   3.4091   1.0761   3.0311   1.0785 0.3780296 1.523485 
1 1 1   25   30   26 o   2.4739   0.7232   0.0356   0.0587   0.0524   0.0808   0.0169   0.0852   2.5874   1.0345   2.3605   1.0110 0.2269402 1.446480 
1 1 1   25   30   27 f   4.4849   0.6182   0.2264   0.0540   0.2640   0.0749   0.1858   0.0779   4.9651   0.7546   4.0048   0.9795 0.9603491 1.236424 
1 1 1   25   30   28 o   3.2627   0.7161   0.1218   0.0532   0.1547   0.0738   0.0862   0.0767   3.6511   0.9867   2.8743   1.0381 0.7767403 1.432231 
1 1 1   25   30   29 o   2.2468   0.6677   0.0190   0.0515   0.0409   0.0719  -0.0041   0.0739   2.4067   0.9700   2.0868   0.9178 0.3199210 1.335400 
1 1 1   25   30   30 o   2.0104   0.6235  -0.0038   0.0480  -0.0090   0.0666   0.0018   0.0693   1.9543   0.8642   2.0666   0.8990 -0.1123343 1.246972 
1 1 1   25   30   31 f   2.7402   0.6698   0.0799   0.0448   0.0881   0.0614   0.0705   0.0657   2.8329   0.9341   2.6476   0.9603 0.1853511 1.339608 
1 1 1   25   30   32 o   2.6042   0.6431   0.0680   0.0433   0.0987   0.0591   0.0325   0.0636   2.9641   0.9100   2.2444   0.9091 0.7197268 1.286284 
1 1 1   25   31    0 o   2.6827   1.0251   0.1209   0.1070   0.1209   0.1070   0.1209   0.1070   2.6827   1.4497   2.6827   1.4497 0.000000 0.000000 
1 1 1   25   31    1 o   2.8102   0.8274   0.0508   0.0775   0.0701   0.1097   0.0317   0.1094   2.9357   1.1922   2.6847   1.1476 0.2509518 1.654747 
1 1 1   25   31    2 o   4.3296   0.8411   0.2283   0.0752   0.2138   0.1054   0.2433   0.1073   4.1847   1.1977   4.4745   1.1812 -0.2897124 1.682141 
1 1 1   25   31    3 o   3.1099   0.8563   0.0947   0.0768   0.1038   0.1092   0.0857   0.1079   3.1814   1.2206   3.0383   1.2014 0.1431041 1.712661 
1 1 1   25   31    4 o   3.0193   0.8429   0.0834   0.0757   0.0636   0.1082   0.1025   0.1059   2.8819   1.1794   3.1568   1.2044 -0.2749636 1.685742 
1 1 1   25   31    5 o   2.8867   0.8462   0.0578   0.0798   0.0744   0.1193   0.0444   0.1073   3.0267   1.2384   2.7468   1.1534 0.2799101 1.692305 
1 1 1   25   31    6 o   4.9629   0.7698   0.2905   0.0744   0.2688   0.1044   0.3128   0.1059   4.7499   1.1167   5.1760   1.0599 -0.4261284 1.539600 
1 1 1   25   31    7 o   3.6588   0.8683   0.1596   0.0752   0.1424   0.1054   0.1774   0.1074   3.4958   1.2212   3.8218   1.2347 -0.3260045 1.736611 
1 1 1   25   31    8 o   2.8261   0.8249   0.0553   0.0763   0.0798   0.1043   0.0271   0.1121   2.9725   1.1792   2.6797   1.1539 0.2927957 1.649819 
1 1 1   25   31    9 o   2.2573   0.7308  -0.0422   0.0744  -0.0609   0.1039  -0.0226   0.1065   2.1553   1.0013   2.3593   1.0647 -0.2040081 1.461518 
1 1 1   25   31   10 o   2.5095   0.7715   0.0085   0.0731  -0.0261   0.1029   0.0438   0.1039   2.3032   1.0425   2.7157   1.1376 -0.4125059 1.543063 
1 1 1   25   31   11 o   2.8825   0.8190   0.0695   0.0723   0.0622   0.1028   0.0766   0.1016   2.8326   1.1525   2.9324   1.1639 -0.9984756E-01 1.637982 
1 1 1   25   31   12 o   2.4115   0.7636  -0.0172   0.0764   0.0085   0.1089  -0.0422   0.1072   2.5476   1.1173   2.2755   1.0410 0.2720652 1.527133 
1 1 1   25   31   13 o   2.6365   0.7976   0.0288   0.0749   0.0318   0.1056   0.0256   0.1062   2.6528   1.1303   2.6203   1.1257 0.3240418E-01 1.595225 
1 1 1   25   31   14 o   2.3569   0.7504  -0.0319   0.0771   0.0241   0.1030  -0.1032   0.1163   2.5822   1.1090   2.1316   1.0112 0.4506278 1.500835 
1 1 1   25   31   15 o   3.2556   0.8427   0.0953   0.0795  -0.0037   0.1114   0.1981   0.1135   2.5046   1.1112   4.0065   1.2672 -1.501842 1.685401 
1 1 1   25   31   16 o   3.0906   0.8116   0.0765   0.0749  -0.0224   0.1051   0.1788   0.1068   2.3453   1.0580   3.8359   1.2310 -1.490597 1.623209 
1 1 1   25   31   17 o   2.9728   0.8162   0.0747   0.0726   0.0190   0.1016   0.1328   0.1038   2.5386   1.0960   3.4070   1.2098 -0.8683860 1.632439 
1 1 1   25   31   18 o   2.0877   0.6906  -0.0789   0.0726  -0.1237   0.1016  -0.0322   0.1038   1.8909   0.9104   2.2844   1.0386 -0.3935041 1.381135 
1 1 1   25   31   19 o   5.1845   0.6213   0.2972   0.0627   0.2589   0.0867   0.3391   0.0907   4.7700   0.9424   5.5989   0.8100 -0.8288312 1.242657 
1 1 1   25   31   20 o   2.4545   0.7290   0.0152   0.0642   0.0739   0.0895  -0.0468   0.0920   2.8325   1.1009   2.0765   0.9559 0.7559762 1.457970 
1 1 1   25   31   21 o   2.5160   0.7245   0.0404   0.0584   0.0673   0.0816   0.0122   0.0836   2.7210   1.0525   2.3110   0.9959 0.4100125 1.448955 
1 1 1   25   31   22 o   2.3379   0.7033   0.0194   0.0576   0.0198   0.0836   0.0191   0.0795   2.3630   1.0063   2.3128   0.9829 0.5027485E-01 1.406690 
1 1 1   25   31   23 o   3.3387   0.7104   0.1274   0.0519   0.1549   0.0751   0.1024   0.0717   3.6481   1.0001   3.0292   1.0093 0.6188843 1.420835 
1 1 1   25   31   24 o   2.1158   0.6475   0.0046   0.0504   0.0135   0.0723  -0.0038   0.0703   2.1902   0.9346   2.0413   0.8966 0.1488943 1.295085 
1 1 1   25   31   25 o   2.0683   0.6321  -0.0035   0.0501   0.0346   0.0676  -0.0502   0.0748   2.3065   0.9359   1.8301   0.8499 0.4763522 1.264173 
1 1 1   25   31   26 o   2.6096   0.6660   0.0680   0.0450   0.0822   0.0630   0.0531   0.0643   2.7676   0.9459   2.4517   0.9378 0.3159599 1.331997 
1 1 1   25   31   27 o   2.0149   0.6087   0.0048   0.0445   0.0298   0.0618  -0.0222   0.0642   2.1996   0.8943   1.8301   0.8261 0.3695527 1.217410 
1 1 1   25   31   28 o   2.9969   0.5989   0.0967   0.0403   0.0478   0.0555   0.1513   0.0586   2.3172   0.8753   3.6766   0.8178 -1.359435 1.197852 
1 1 1   25   32    0 o   4.5545   0.8862   0.2644   0.0986   0.2644   0.0986   0.2644   0.0986   4.5545   1.2533   4.5545   1.2533 0.000000 0.000000 
1 1 1   25   32    1 o   4.9278   0.7397   0.2833   0.0723   0.3551   0.1023   0.2117   0.1021   5.6791   0.9004   4.1765   1.1738 1.502649 1.479404 
1 1 1   25   32    2 o   5.0730   0.7103   0.2965   0.0704   0.3602   0.0995   0.2327   0.0995   5.7382   0.8672   4.4078   1.1251 1.330384 1.420545 
1 1 1   25   32    3 o   2.9172   0.8177   0.0747   0.0714   0.0917   0.1012   0.0579   0.1008   3.0467   1.1735   2.7878   1.1390 0.2589350 1.635356 
1 1 1   25   32    4 o   2.6825   0.7941   0.0420   0.0716   0.0507   0.1001   0.0329   0.1024   2.7327   1.1288   2.6322   1.1172 0.1005211 1.588202 
1 1 1   25   32    5 o   3.1705   0.8297   0.1075   0.0698   0.1022   0.0990   0.1128   0.0985   3.1253   1.1720   3.2158   1.1748 -0.9049892E-01 1.659385 
1 1 1   25   32    6 o   3.5251   0.8515   0.1446   0.0748   0.0914   0.1103   0.1900   0.1019   3.0934   1.2175   3.9568   1.1907 -0.8633959 1.702951 
1 1 1   25   32    7 o   6.4074   0.5687   0.4442   0.0728   0.4255   0.1041   0.4622   0.1017   6.2580   0.8321   6.5568   0.7755 -0.2987857 1.137449 
1 1 1   25   32    8 o   2.3244   0.7478  -0.0341   0.0763  -0.0210   0.1115  -0.0457   0.1047   2.4181   1.0903   2.2307   1.0238 0.1873462 1.495655 
1 1 1   25   32    9 o   4.0500   0.7931   0.1932   0.0691   0.1270   0.0950   0.2678   0.1008   3.3358   1.1600   4.7642   1.0819 -1.428370 1.586224 
1 1 1   25   32   10 o   2.4938   0.7665   0.0111   0.0718   0.0304   0.1007  -0.0089   0.1023   2.6011   1.1061   2.3865   1.0613 0.2146451 1.532932 
1 1 1   25   32   11 f   3.0961   0.7530   0.0861   0.0658   0.1859   0.0924  -0.0167   0.0937   3.9418   1.1192   2.2504   1.0078 1.691407 1.506066 
1 1 1   25   32   12 o   2.6093   0.7571   0.0351   0.0663   0.0886   0.0926  -0.0213   0.0951   2.9775   1.1291   2.2412   1.0090 0.7362800 1.514267 
1 1 1   25   32   13 o   2.4507   0.7431   0.0175   0.0656   0.0385   0.0932  -0.0031   0.0923   2.5888   1.0805   2.3125   1.0206 0.2763505 1.486276 
1 1 1   25   32   14 o   2.2885   0.7037  -0.0190   0.0629  -0.0807   0.0839   0.0597   0.0949   1.8200   0.8613   2.7570   1.1130 -0.9369897 1.407364 
1 1 1   25   32   15 o   4.0063   0.6962   0.1845   0.0562   0.1382   0.0770   0.2372   0.0821   3.4463   1.0349   4.5663   0.9315 -1.119935 1.392355 
1 1 1   25   32   16 o   2.9759   0.7410   0.0870   0.0573   0.0394   0.0776   0.1439   0.0848   2.4506   1.0003   3.5012   1.0934 -1.050586 1.481932 
1 1 1   25   32   17 o   2.6364   0.7073   0.0584   0.0535   0.0186   0.0749   0.0998   0.0765   2.2586   0.9569   3.0143   1.0419 -0.7557433 1.414668 
1 1 1   25   32   18 o   3.3101   0.6628   0.1208   0.0516   0.1993   0.0728   0.0417   0.0731   4.1943   0.8946   2.4259   0.9781 1.768373 1.325537 
1 1 1   25   32   19 o   1.9790   0.6256  -0.0217   0.0517   0.0100   0.0726  -0.0544   0.0736   2.1664   0.9305   1.7917   0.8363 0.3747535 1.251127 
1 1 1   25   32   20 o   3.7920   0.6557   0.1654   0.0503   0.2111   0.0714   0.1205   0.0708   4.3436   0.8528   3.2404   0.9961 1.103218 1.311303 
1 1 1   25   32   21 o   2.6790   0.6787   0.0553   0.0519   0.1307   0.0753  -0.0127   0.0715   3.3600   1.0265   1.9980   0.8880 1.362054 1.357322 
1 1 1   25   32   22 o   1.8694   0.6050  -0.0414   0.0519  -0.0054   0.0709  -0.0828   0.0761   2.0387   0.8978   1.7001   0.8111 0.3385335 1.209925 
1 1 1   25   32   23 o   3.1111   0.6742   0.1035   0.0490   0.0518   0.0669   0.1631   0.0719   2.4609   0.9527   3.7613   0.9542 -1.300455 1.348396 
1 1 1   25   32   24 o   3.7869   0.6537   0.1643   0.0491   0.1671   0.0693   0.1615   0.0697   3.8232   0.9165   3.7507   0.9325 0.7253027E-01 1.307481 
1 1 1   25   33    0 o   1.6558   0.7501   0.0174   0.0765   0.0174   0.0765   0.0174   0.0765   1.6558   1.0608   1.6558   1.0608 0.000000 0.000000 
1 1 1   25   33    1 o   4.0473   0.6752   0.1876   0.0541   0.1519   0.0745   0.2274   0.0787   3.6139   0.9979   4.4808   0.9097 -0.8668303 1.350353 
1 1 1   25   33    2 o   2.4926   0.7045   0.0327   0.0573  -0.0284   0.0817   0.0917   0.0803   2.0393   0.9255   2.9460   1.0624 -0.9067323 1.408966 
1 1 1   25   33    3 o   2.5626   0.7294   0.0484   0.0574   0.0621   0.0829   0.0357   0.0795   2.6860   1.0560   2.4392   1.0064 0.2467484 1.458785 
1 1 1   25   33    4 o   2.2088   0.6855  -0.0010   0.0581   0.0025   0.0824  -0.0045   0.0819   2.2337   0.9757   2.1840   0.9630 0.4962945E-01 1.370906 
1 1 1   25   33    5 o   4.1229   0.6923   0.1978   0.0563   0.1792   0.0823   0.2141   0.0773   3.9072   1.0361   4.3385   0.9185 -0.4312890 1.384606 
1 1 1   25   33    6 o   2.7135   0.7279   0.0696   0.0545   0.0628   0.0761   0.0767   0.0781   2.6402   1.0172   2.7868   1.0415 -0.1465728 1.455803 
1 1 1   25   33    7 o   3.4602   0.7532   0.1401   0.0579   0.1171   0.0837   0.1610   0.0801   3.2159   1.0909   3.7045   1.0388 -0.4886615 1.506401 
1 1 1   25   33    8 o   3.1804   0.7215   0.1097   0.0548   0.0592   0.0757   0.1653   0.0795   2.6043   1.0125   3.7564   1.0280 -1.152124 1.442948 
1 1 1   25   33    9 o   2.1303   0.6568  -0.0004   0.0529  -0.0148   0.0735   0.0151   0.0764   2.0112   0.8967   2.2494   0.9600 -0.2382441 1.313673 
1 1 1   25   33   10 o   2.1589   0.6636  -0.0002   0.0547   0.0276   0.0723  -0.0372   0.0836   2.2995   0.9551   2.0183   0.9216 0.2811811 1.327228 
1 1 1   25   33   11 o   3.7777   0.6554   0.1637   0.0493   0.1489   0.0698   0.1784   0.0696   3.5934   0.9543   3.9619   0.8987 -0.3685629 1.310886 
1 1 1   25   33   12 o   3.3167   0.6797   0.1267   0.0491   0.1595   0.0681   0.0911   0.0709   3.7334   0.9177   2.9001   1.0030 0.8332276 1.359425 
1 1 1   25   33   13 o   2.3274   0.6624   0.0352   0.0480   0.0153   0.0672   0.0559   0.0685   2.1404   0.9063   2.5144   0.9662 -0.3739836 1.324749 
1 1 1   25   33   14 o   2.2088   0.6522   0.0176   0.0495   0.0479   0.0683  -0.0158   0.0718   2.4358   0.9581   1.9819   0.8851 0.4539310 1.304380 
1 1 1   25   33   15 o   2.0533   0.6218   0.0066   0.0459  -0.0098   0.0644   0.0237   0.0655   1.9165   0.8482   2.1901   0.9094 -0.2736303 1.243604 
1 1 1   25   33   16 o   2.5333   0.6419   0.0566   0.0441   0.0136   0.0615   0.1022   0.0633   2.0537   0.8684   3.0130   0.9456 -0.9592874 1.283809 
1 1 1   25   33   17 o   2.2203   0.6191   0.0216   0.0440  -0.0266   0.0605   0.0758   0.0640   1.7447   0.7930   2.6959   0.9510 -0.9512242 1.238288 
1 1 1   25   33   18 o   2.0131   0.6022   0.0094   0.0425   0.0298   0.0604  -0.0106   0.0599   2.1823   0.8851   1.8439   0.8168 0.3383940 1.204383 
1 1 1   25   33   19 o   2.8137   0.6638   0.0819   0.0468   0.0358   0.0670   0.1260   0.0655   2.3120   0.9344   3.3155   0.9430 -1.003493 1.327562 
1 1 1   25   34    0 f   1.6728   0.7455   0.0235   0.0728   0.0235   0.0728   0.0235   0.0728   1.6728   1.0542   1.6728   1.0542 0.000000 0.000000 
1 1 1   25   34    1 o   3.5196   0.7145   0.1440   0.0537   0.1726   0.0757   0.1150   0.0762   3.8585   0.9792   3.1807   1.0407 0.6777954 1.428925 
1 1 1   25   34    2 o   2.2998   0.6798   0.0231   0.0530   0.0450   0.0733  -0.0008   0.0766   2.4574   0.9840   2.1422   0.9382 0.3151944 1.359645 
1 1 1   25   34    3 o   1.9356   0.6221  -0.0295   0.0526  -0.0287   0.0749  -0.0302   0.0738   1.9473   0.8845   1.9239   0.8750 0.2344155E-01 1.244125 
1 1 1   25   34    4 f   2.3281   0.6655   0.0322   0.0493   0.0614   0.0693   0.0023   0.0701   2.5761   0.9766   2.0801   0.9043 0.4959767 1.331017 
1 1 1   25   34    5 o   2.5487   0.6711   0.0604   0.0468   0.0370   0.0679   0.0816   0.0646   2.3313   0.9412   2.7661   0.9569 -0.4347584 1.342234 
1 1 1   25   34    6 o   2.6818   0.6630   0.0754   0.0439   0.0769   0.0612   0.0737   0.0630   2.6964   0.9320   2.6672   0.9430 0.2922988E-01 1.325907 
1 1 1   25   34    7 o   3.1407   0.6559   0.1122   0.0443   0.1261   0.0620   0.0976   0.0633   3.3251   0.9071   2.9564   0.9476 0.3686957 1.311825 
1 1 1   25   34    8 o   2.3127   0.6516   0.0363   0.0459   0.0583   0.0664   0.0163   0.0635   2.5231   0.9564   2.1022   0.8853 0.4209363 1.303231 
1 1 1   25   34    9 o   2.7326   0.6484   0.0806   0.0419   0.0862   0.0584   0.0747   0.0600   2.8015   0.9114   2.6637   0.9226 0.1378071 1.296858 
1 1 1   25   34   10 o   2.2858   0.6383   0.0375   0.0435   0.0566   0.0628   0.0199   0.0604   2.4771   0.9327   2.0944   0.8717 0.3826795 1.276623 
1 1 1   25   34   11 o   1.9979   0.6356  -0.0272   0.0550   0.0130   0.0693  -0.0953   0.0902   2.1486   0.9156   1.8471   0.8817 0.3015459 1.271127 
1 1 1   26    1    0 o  161.000   1.1373  259.337   5.1778  259.337   5.1778  259.337   5.1778  161.000   1.6084  161.000   1.6084 0.000000 0.000000 
1 1 1   26    1    1 o   95.381   1.3424   90.904   2.5243   90.328   3.2976   91.720   3.9230   95.020   1.7352   95.741   2.0488 -0.7212753 2.684840 
1 1 1   26    1    2 o   76.597   1.3354   58.495   2.0383   61.033   3.0383   56.417   2.7485   78.102   1.9451   75.093   1.8301 3.009132 2.670704 
1 1 1   26    1    3 o   49.317   1.7623   24.366   1.7363   24.929   2.4169   23.767   2.4959   49.907   2.4214   48.727   2.5611 1.179527 3.524532 
1 1 1   26    1    4 o  107.488   1.3543  115.650   2.9095  117.146   4.0571  114.067   4.1746  108.205   1.8747  106.771   1.9549 1.433716 2.708561 
1 1 1   26    1    5 o  106.244   1.4243  113.051   3.0232  115.846   4.2137  110.087   4.3399  107.600   1.9581  104.888   2.0688 2.712128 2.848509 
1 1 1   26    1    6 o   36.982   2.4167   13.647   1.7603   13.397   2.2883   14.009   2.7552   36.574   3.1283   37.389   3.6845 -0.8152618 4.833405 
1 1 1   26    1    7 o   32.523   2.5620   10.589   1.6650   10.357   2.2973   10.846   2.4166   32.149   3.5729   32.898   3.6728 -0.7494125 5.123965 
1 1 1   26    1    8 o  272.595   1.5818  743.814   8.6191  739.726   12.378  747.663   12.009  271.863   2.2765  273.326   2.1969 -1.462646 3.163617 
1 1 1   26    1    9 o  113.041   1.1177  127.844   2.5267  128.352   3.5511  127.324   3.5960  113.269   1.5676  112.814   1.5938 0.4555817 2.235476 
1 1 1   26    1   10 o  140.311   1.1061  196.964   3.1039  198.987   4.3862  194.934   4.3930  141.033   1.5550  139.589   1.5735 1.444275 2.212268 
1 1 1   26    1   11 o  181.062   1.2232  327.724   4.4171  324.249   6.0109  331.804   6.5128  180.023   1.6695  182.102   1.7882 -2.078461 2.446413 
1 1 1   26    1   12 o   56.254   1.4604   31.676   1.6425   30.658   2.3197   32.701   2.3260   55.346   2.0956   57.162   2.0346 -1.815678 2.920805 
1 1 1   26    1   13 o  149.059   1.0348  222.251   3.0843  220.565   4.3163  224.010   4.4089  148.482   1.4535  149.636   1.4732 -1.154205 2.069510 
1 1 1   26    1   14 o  195.886   1.2374  383.792   4.8393  380.950   6.6392  387.013   7.0687  195.117   1.7013  196.656   1.7972 -1.539139 2.474774 
1 1 1   26    1   15 o  116.931   1.0704  136.825   2.4944  136.537   3.6848  137.068   3.3890  116.814   1.5772  117.047   1.4477 -0.2325745 2.140893 
1 1 1   26    1   16 o   65.520   1.4761   43.063   1.9303   45.021   2.6884   40.980   2.7734   67.063   2.0044   63.977   2.1675 3.086201 2.952204 
1 1 1   26    1   17 o  134.551   1.2166  181.195   3.2737  177.966   4.6260  184.435   4.6334  133.350   1.7345  135.753   1.7065 -2.403778 2.433292 
1 1 1   26    1   18 o  159.075   1.1226  253.138   3.5595  254.333   5.2614  252.129   4.8335  159.417   1.6502  158.733   1.5225 0.6831970 2.245270 
1 1 1   26    1   19 o  123.320   1.0097  152.067   2.4827  150.882   3.3742  153.467   3.6660  122.799   1.3739  123.841   1.4801 -1.041946 2.019483 
1 1 1   26    1   20 o   45.250   1.3753   20.481   1.2440   21.427   1.7882   19.593   1.7316   46.263   1.9327   44.238   1.9572 2.024818 2.750586 
1 1 1   26    1   21 o  107.574   0.9012  115.796   1.9386  118.469   2.7427  113.127   2.7404  108.815   1.2602  106.332   1.2886 2.482857 1.802423 
1 1 1   26    1   22 o   96.893   0.9070   93.941   1.7575   94.481   2.4811   93.397   2.4899   97.173   1.2767   96.614   1.2886 0.5591583 1.813921 
1 1 1   26    1   23 o  131.067   0.9328  171.864   2.4449  175.323   3.4855  168.514   3.4303  132.365   1.3166  129.769   1.3217 2.596115 1.865568 
1 1 1   26    1   24 o  154.428   0.9842  238.671   3.0396  240.076   4.3026  237.272   4.2947  154.882   1.3890  153.974   1.3946 0.9076385 1.968315 
1 1 1   26    1   25 o  131.162   0.9123  172.145   2.3931  174.864   3.4006  169.479   3.3684  132.188   1.2863  130.136   1.2942 2.051971 1.824671 
1 1 1   26    1   26 o   73.952   0.8931   54.613   1.3190   56.875   1.9290   52.626   1.8076   75.387   1.2794   72.518   1.2463 2.869202 1.786113 
1 1 1   26    1   27 o   51.155   1.2503   25.911   1.2330   25.129   1.5389   27.313   2.0607   50.099   1.5359   52.212   1.9734 -2.112831 2.500652 
1 1 1   26    1   28 o   68.167   0.8522   46.492   1.1617   45.818   1.6261   47.195   1.6601   67.663   1.2016   68.671   1.2087 -1.008476 1.704381 
1 1 1   26    1   29 o   86.506   0.8010   74.609   1.3822   71.207   1.8743   78.664   2.0463   84.354   1.1110   88.658   1.1541 -4.304306 1.601912 
1 1 1   26    1   30 o   58.079   0.8442   33.727   0.9777   34.211   1.4433   33.316   1.3292   58.462   1.2344   57.696   1.1519 0.7660027 1.688346 
1 1 1   26    1   31 o   48.402   0.9243   23.460   0.8942   23.297   1.2843   23.614   1.2458   48.237   1.3313   48.567   1.2826 -0.3294754 1.848604 
1 1 1   26    1   32 o   96.312   0.7572   92.840   1.4586   92.684   2.0623   92.995   2.0632   96.231   1.0715   96.393   1.0702 -0.1614380 1.514454 
1 1 1   26    1   33 o   77.240   0.7673   59.637   1.1818   60.741   1.7477   58.706   1.6041   77.896   1.1218   76.585   1.0473 1.310539 1.534684 
1 1 1   26    1   34 o   50.782   0.8676   25.984   0.8750   24.090   1.2857   27.617   1.1942   49.043   1.3108   52.521   1.1369 -3.478092 1.735168 
1 1 1   26    1   35 o   50.333   0.8190   25.288   0.8190   26.046   1.2395   24.702   1.0911   50.996   1.2153   49.670   1.0983 1.326488 1.638088 
1 1 1   26    1   36 o   7.9997   2.3903   0.0432   0.6469   0.2031   1.0173  -0.0654   0.8382   8.6599   3.5890   7.3394   3.1579 1.320414 4.780516 
1 1 1   26    1   37 o   86.464   0.7055   74.912   1.2182   76.040   1.6841   73.674   1.7643   87.151   0.9662   85.778   1.0284 1.372887 1.411090 
1 1 1   26    1   38 o   52.559   0.7976   27.695   0.8359   27.398   1.2273   27.952   1.1415   52.292   1.1735   52.826   1.0804 -0.5342979 1.595149 
1 1 1   26    1   39 o   49.520   0.7396   24.546   0.7312   24.255   1.0012   24.878   1.0703   49.208   1.0173   49.832   1.0739 -0.6241417 1.479244 
1 1 1   26    1   40 o   47.341   0.7158   22.460   0.6764   22.584   0.9295   22.321   0.9862   47.482   0.9788   47.200   1.0447 0.2825089 1.431639 
1 1 1   26    1   41 f   69.649   0.6325   48.405   0.8744   47.167   1.1606   50.031   1.3297   68.628   0.8456   70.669   0.9408 -2.041153 1.264972 
1 1 1   26    1   42 o   28.949   0.8991   8.4139   0.5192   8.4189   0.7093   8.4081   0.7621   28.962   1.2246   28.935   1.3169 0.2682114E-01 1.798297 
1 1 1   26    1   43 o   71.885   0.6067   51.755   0.8709   52.257   1.2706   51.310   1.1960   72.210   0.8798   71.560   0.8357 0.6502304 1.213435 
1 1 1   26    1   44 o   23.427   1.0212   5.5249   0.4784   5.4593   0.6806   5.5890   0.6724   23.287   1.4613   23.566   1.4267 -0.2787132 2.042303 
1 1 1   26    1   45 o   32.967   0.6917   10.871   0.4541   10.534   0.6107   11.288   0.6791   32.401   0.9424   33.533   1.0126 -1.131844 1.383305 
1 1 1   26    1   46 o   35.954   0.6436   13.025   0.4577   13.323   0.6082   12.637   0.6952   36.441   0.8345   35.468   0.9800 0.9722290 1.287156 
1 1 1   26    1   47 o   14.878   1.1163   2.2559   0.3301   2.4064   0.4529   2.0854   0.4821   15.423   1.4684   14.332   1.6817 1.091103 2.232534 
1 1 1   26    1   48 o   14.868   1.0162   2.2470   0.3011   2.3507   0.4158   2.1325   0.4367   15.239   1.3643   14.496   1.5064 0.7434254 2.032347 
1 1 1   26    1   49 o   8.6132   1.5351   0.7993   0.2634   0.8153   0.3519   0.7789   0.3971   8.7203   2.0501   8.5061   2.2853 0.2141991 3.070123 
1 1 1   26    1   50 o   27.799   0.4687   7.7184   0.2561   7.5493   0.3312   7.9698   0.4040   27.431   0.6037   28.166   0.7171 -0.7346725 0.9373974 
1 1 1   26    1   51 o   21.235   0.5328   4.5267   0.2211   4.4889   0.2833   4.5856   0.3535   21.135   0.6702   21.334   0.8285 -0.1988316 1.065632 
1 1 1   26    1   52 o   9.6093   0.9565   0.9147   0.1807   0.7723   0.2313   1.1374   0.2893   8.6856   1.3317   10.533   1.3734 -1.847332 1.913044 
1 1 1   26    1   53 o   14.995   0.4530   2.2535   0.1203   2.2429   0.1406   2.2826   0.2329   14.951   0.4701   15.039   0.7744 -0.8813381E-01 0.9059410 
1 1 1   26    1   54 o   13.160   1.1151   1.8897   0.2718   1.5704   0.4578   2.0634   0.3377   12.140   1.8856   14.181   1.1908 -2.040303 2.230145 
1 1 1   26    1   55 o   19.009   0.5777   3.6589   0.2188   3.7432   0.3254   3.5894   0.2956   19.198   0.8475   18.820   0.7852 0.3780136 1.155355 
1 1 1   26    1   56 o   3.5074   1.1471  -0.1814   0.1908  -0.2250   0.2740  -0.1404   0.2659   3.4228   1.6027   3.5919   1.6416 -0.1690505 2.294293 
1 1 1   26    1   57 o   4.4051   1.2638   0.1000   0.1787  -0.0201   0.2453   0.2356   0.2607   3.7969   1.6709   5.0134   1.8964 -1.216547 2.527561 
1 1 1   26    1   58 o   12.481   0.6255   1.6054   0.1560   1.6942   0.2270   1.5261   0.2147   12.806   0.8862   12.156   0.8829 0.6504593 1.250998 
1 1 1   26    1   59 o   8.8431   0.7937   0.8353   0.1392   0.7177   0.1967   0.9533   0.1971   8.1775   1.2025   9.5087   1.0362 -1.331227 1.587362 
1 1 1   26    1   60 o   3.4460   1.0321   0.0388   0.1257  -0.0270   0.1790   0.1026   0.1764   3.1479   1.4017   3.7441   1.5152 -0.5962501 2.064114 
1 1 1   26    1   61 f   3.5007   1.0142   0.0833   0.1134   0.0970   0.1609   0.0697   0.1599   3.5798   1.4476   3.4216   1.4208 0.1582468 2.028332 
1 1 1   26    1   62 o   13.635   0.3517   1.8917   0.0956   1.8090   0.1287   1.9931   0.1426   13.313   0.4835   13.957   0.5109 -0.6444235 0.7034094 
1 1 1   26    1   63 o   6.5768   0.6983   0.4771   0.0912   0.5094   0.1388   0.4526   0.1210   6.7429   1.0292   6.4108   0.9439 0.3320813 1.396515 
1 1 1   26    1   64 o   2.4632   0.8036  -0.0513   0.0917  -0.0798   0.1413  -0.0306   0.1205   2.4632   1.1530   2.4632   1.1196 0.2861023E-04 1.607137 
1 1 1   26    1   65 o   5.4387   0.7716   0.3649   0.0815   0.2174   0.1208   0.4881   0.1104   4.1686   1.3053   6.7088   0.8231 -2.540116 1.543128 
1 1 1   26    1   66 o   2.8371   0.8092   0.0657   0.0704   0.0552   0.1080   0.0734   0.0928   2.8245   1.1700   2.8497   1.1182 -0.2525187E-01 1.618410 
1 1 1   26    1   67 o   3.8353   0.6867   0.1746   0.0540   0.2154   0.0727   0.1241   0.0808   4.3849   0.8591   3.2858   1.0716 1.099114 1.373417 
1 1 1   26    1   68 o   2.0230   0.6561  -0.0398   0.0593  -0.0338   0.0931  -0.0439   0.0769   2.1537   0.9803   1.8923   0.8722 0.2613699 1.312128 
1 1 1   26    1   69 o   3.0925   0.7180   0.1073   0.0523   0.0799   0.0763   0.1317   0.0719   2.8081   1.0335   3.3770   0.9971 -0.5688391 1.436030 
1 1 1   26    1   70 o   2.8823   0.7107   0.0844   0.0516   0.0501   0.0701   0.1249   0.0762   2.4731   0.9716   3.2915   1.0375 -0.8184538 1.421396 
1 1 1   26    1   71 o   2.5525   0.7048   0.0540   0.0526   0.0717   0.0736   0.0357   0.0751   2.7101   1.0118   2.3949   0.9815 0.3151503 1.409583 
1 1 1   26    2    0 o  184.885   1.2421  342.007   6.4943  342.007   6.4943  342.007   6.4943  184.885   1.7567  184.885   1.7567 0.000000 0.000000 
1 1 1   26    2    1 o  116.291   1.1464  135.358   2.6617  136.403   3.6642  134.191   3.8727  116.768   1.5690  115.814   1.6720 0.9539719 2.292874 
1 1 1   26    2    2 o  164.101   1.2832  269.615   4.2075  274.056   5.8516  264.862   6.0540  165.503   1.7678  162.698   1.8605 2.804749 2.566460 
1 1 1   26    2    3 o  165.021   1.4299  272.496   4.7190  275.145   6.6973  269.884   6.6503  165.817   2.0195  164.224   2.0248 1.593216 2.859712 
1 1 1   26    2    4 o  207.913   1.4014  432.463   5.8115  431.109   7.9252  434.037   8.5474  207.566   1.9091  208.260   2.0521 -0.6935730 2.802789 
1 1 1   26    2    5 o  177.507   1.3295  315.251   4.7197  311.198   6.6400  319.391   6.7099  176.353   1.8826  178.660   1.8778 -2.306717 2.659014 
1 1 1   26    2    6 o   78.405   1.1701   61.488   1.8343   60.816   2.5606   62.196   2.6290   77.966   1.6421   78.845   1.6672 -0.8789673 2.340127 
1 1 1   26    2    7 o  220.897   1.3273  488.223   5.8634  485.435   8.2176  491.115   8.3687  220.255   1.8655  221.538   1.8888 -1.283234 2.654696 
1 1 1   26    2    8 o  112.926   1.1253  127.601   2.5345  127.370   3.7235  127.801   3.4596  112.829   1.6501  113.024   1.5305 -0.1949615 2.250565 
1 1 1   26    2    9 o  105.020   1.0740  110.354   2.2555  111.172   3.1721  109.517   3.2077  105.414   1.5046  104.626   1.5330 0.7886734 2.147948 
1 1 1   26    2   10 o  130.286   1.0459  169.874   2.7196  170.623   3.7318  169.025   3.9716  130.595   1.4288  129.978   1.5278 0.6169739 2.091806 
1 1 1   26    2   11 o   99.728   1.0726   99.507   2.1393   99.430   3.0148   99.586   3.0361   99.689   1.5121   99.767   1.5216 -0.7769775E-01 2.145169 
1 1 1   26    2   12 o  100.998   1.0530  102.054   2.1270  101.377   2.9908  102.746   3.0255  100.660   1.4856  101.337   1.4928 -0.6775742 2.106058 
1 1 1   26    2   13 o  110.297   1.0348  121.626   2.2813  119.144   3.1607  124.325   3.2960  109.124   1.4482  111.470   1.4784 -2.346107 2.069530 
1 1 1   26    2   14 o   78.373   1.0994   61.521   1.7216   59.255   2.4557   63.711   2.4144   76.951   1.5956   79.795   1.5129 -2.843719 2.198802 
1 1 1   26    2   15 o  178.382   1.0797  318.390   3.8517  316.952   5.4125  319.865   5.4823  177.975   1.5206  178.790   1.5332 -0.8150482 2.159353 
1 1 1   26    2   16 o  156.119   1.0671  243.892   3.3263  243.887   4.8479  243.896   4.5722  156.115   1.5527  156.124   1.4643 -0.8865356E-02 2.134246 
1 1 1   26    2   17 o   83.475   0.9616   69.728   1.6051   70.236   2.2547   69.206   2.2856   83.784   1.3456   83.166   1.3741 0.6180573 1.923216 
1 1 1   26    2   18 o  148.242   1.0090  219.888   2.9802  219.813   4.0431  219.977   4.4099  148.218   1.3639  148.265   1.4872 -0.4722595E-01 2.017905 
1 1 1   26    2   19 o  195.959   1.1170  384.296   4.3775  382.645   6.1543  385.987   6.2278  195.533   1.5737  196.384   1.5856 -0.8508759 2.234000 
1 1 1   26    2   20 o   48.436   1.9065   23.526   1.8457   22.485   2.6032   24.579   2.6173   47.356   2.7486   49.517   2.6428 -2.161175 3.812990 
1 1 1   26    2   21 o  172.145   1.0623  296.563   3.6570  294.615   5.1301  298.575   5.2145  171.571   1.4950  172.719   1.5095 -1.147980 2.124570 
1 1 1   26    2   22 o   53.086   1.1062   28.218   1.1734   27.991   1.6920   28.427   1.6287   52.879   1.5999   53.292   1.5281 -0.4128036 2.212368 
1 1 1   26    2   23 o  152.826   0.9822  233.738   3.0019  232.518   4.2227  234.985   4.2682  152.423   1.3852  153.228   1.3927 -0.8054962 1.964314 
1 1 1   26    2   24 o   83.033   0.8952   68.963   1.4852   69.676   2.1529   68.316   2.0515   83.441   1.2901   82.625   1.2414 0.8162460 1.790365 
1 1 1   26    2   25 o  119.901   0.8727  143.813   2.0922  141.456   2.9211  146.296   2.9982  118.893   1.2284  120.909   1.2399 -2.016182 1.745371 
1 1 1   26    2   26 o   96.044   0.9093   92.459   1.7377   90.941   2.5809   93.717   2.3502   95.318   1.3539   96.771   1.2143 -1.453072 1.818664 
1 1 1   26    2   27 o   57.761   1.0156   33.428   1.1688   33.094   1.7254   33.711   1.5888   57.491   1.5006   58.031   1.3689 -0.5398483 2.031166 
1 1 1   26    2   28 o   72.065   0.8160   51.885   1.1749   53.918   1.7106   50.069   1.6165   73.399   1.1653   70.732   1.1427 2.667061 1.632072 
1 1 1   26    2   29 o   24.740   1.7282   6.2090   0.8429   5.0344   1.1970   7.3640   1.1870   22.386   2.6736   27.095   2.1905 -4.709019 3.456388 
1 1 1   26    2   30 f   55.403   0.9122   30.704   1.0083   30.361   1.3749   31.103   1.4831   55.071   1.2483   55.735   1.3304 -0.6645012 1.824386 
1 1 1   26    2   31 o   48.866   0.9307   23.915   0.9092   23.716   1.3006   24.105   1.2715   48.666   1.3363   49.066   1.2958 -0.3994026 1.861331 
1 1 1   26    2   32 o   54.724   0.8898   29.926   0.9712   30.764   1.4357   29.220   1.3187   55.426   1.2951   54.021   1.2205 1.405014 1.779597 
1 1 1   26    2   33 o   16.144   2.6665   2.7715   0.8473   3.1293   1.1584   2.3598   1.2425   17.293   3.4714   14.994   4.0485 2.299567 5.333054 
1 1 1   26    2   34 f   19.167   2.0222   3.7131   0.7733   3.8494   1.0695   3.5637   1.1194   19.544   2.7360   18.791   2.9786 0.7528191 4.044495 
1 1 1   26    2   35 o   30.009   1.2176   8.9974   0.7292   8.3621   0.9949   9.7351   1.0720   28.869   1.7231   31.149   1.7208 -2.280109 2.435190 
1 1 1   26    2   36 f   48.937   0.8264   23.982   0.8080   25.526   1.1543   22.500   1.1313   50.482   1.1433   47.392   1.1935 3.090302 1.652789 
1 1 1   26    2   37 o   62.002   0.6870   38.507   0.8516   39.226   1.1962   37.769   1.2126   62.590   0.9556   61.414   0.9873 1.176220 1.373975 
1 1 1   26    2   38 o   62.242   0.6695   38.811   0.8327   39.194   1.1574   38.401   1.1990   62.562   0.9250   61.921   0.9681 0.6403618 1.339020 
1 1 1   26    2   39 o   45.434   0.7579   20.667   0.6884   20.022   0.9575   21.357   0.9904   44.701   1.0710   46.167   1.0726 -1.466007 1.515776 
1 1 1   26    2   40 o   26.870   1.0192   7.2443   0.5469   7.1474   0.7517   7.3533   0.7973   26.681   1.4086   27.058   1.4734 -0.3764877 2.038384 
1 1 1   26    2   41 o   64.016   0.6061   41.048   0.7759   40.781   1.0860   41.327   1.1089   63.804   0.8511   64.228   0.8633 -0.4238091 1.212253 
1 1 1   26    2   42 o   20.471   1.2469   4.2684   0.5010   4.4706   0.6582   3.9898   0.7726   21.072   1.5618   19.869   1.9443 1.202435 2.493870 
1 1 1   26    2   43 o   48.254   0.6813   23.255   0.6522   24.083   0.9951   22.631   0.8634   48.997   1.0155   47.511   0.9087 1.485409 1.362646 
1 1 1   26    2   44 o   19.625   1.1632   3.8854   0.4563   4.0805   0.6564   3.7028   0.6348   20.103   1.6325   19.148   1.6576 0.9557343 2.326492 
1 1 1   26    2   45 o   7.2967   1.9638   0.4033   0.3955   0.4437   0.5287   0.3518   0.5960   7.3317   2.7163   7.2616   2.8368 0.7012415E-01 3.927558 
1 1 1   26    2   46 o   30.745   0.7272   9.6004   0.4335   9.9205   0.5545   9.0973   0.6952   31.433   0.8821   30.057   1.1565 1.376013 1.454493 
1 1 1   26    2   47 o   19.246   0.8852   3.7402   0.3407   3.7257   0.4766   3.7554   0.4871   19.210   1.2406   19.283   1.2631 -0.7312393E-01 1.770447 
1 1 1   26    2   48 o   18.507   0.8843   3.4770   0.3249   2.9657   0.4561   4.0032   0.4628   17.108   1.3332   19.907   1.1623 -2.799780 1.768676 
1 1 1   26    2   49 o   20.798   0.6813   4.3425   0.2827   4.1060   0.3841   4.6222   0.4177   20.184   0.9514   21.411   0.9753 -1.227051 1.362526 
1 1 1   26    2   50 o   34.453   0.4170   11.916   0.2867   11.963   0.3923   11.863   0.4198   34.530   0.5681   34.376   0.6106 0.1545982 0.8340413 
1 1 1   26    2   51 o   13.124   0.7832   1.7363   0.2041   1.6447   0.2702   1.8578   0.3114   12.733   1.0612   13.516   1.1521 -0.7825270 1.566384 
1 1 1   26    2   52 o   10.143   0.8403   1.0389   0.1684   0.9815   0.2195   1.1212   0.2628   9.8173   1.1177   10.468   1.2551 -0.6511335 1.680606 
1 1 1   26    2   53 o   18.318   0.3733   3.3718   0.1345   3.3708   0.1752   3.3732   0.2100   18.323   0.4781   18.314   0.5733 0.9544373E-02 0.7465313 
1 1 1   26    2   54 o   4.1610   1.2985  -0.0538   0.2104  -0.0102   0.3164  -0.0884   0.2817   4.4101   1.9192   3.9119   1.7496 0.4981377 2.597035 
1 1 1   26    2   55 o   20.171   0.5119   4.1269   0.2060   4.0868   0.3010   4.1621   0.2826   20.069   0.7500   20.273   0.6970 -0.2039757 1.023835 
1 1 1   26    2   56 o   3.8141   1.2015  -0.0574   0.1856  -0.1070   0.2575  -0.0037   0.2677   3.6050   1.6381   4.0231   1.7580 -0.4181099 2.402907 
1 1 1   26    2   57 o   8.4021   1.0136   0.7844   0.1624   0.5811   0.2300   0.9863   0.2292   7.1347   1.6445   9.6695   1.1853 -2.534767 2.027156 
1 1 1   26    2   58 o   9.2868   0.7841   0.9132   0.1456   0.9445   0.2058   0.8819   0.2059   9.4555   1.0883   9.1182   1.1290 0.3373165 1.568111 
1 1 1   26    2   59 o   3.9006   1.1013   0.1200   0.1299   0.1420   0.1846   0.0983   0.1829   4.0270   1.5776   3.7742   1.5369 0.2528341 2.202509 
1 1 1   26    2   60 o   5.3064   1.0203   0.3277   0.1197   0.4891   0.1703   0.1700   0.1684   6.5243   1.3510   4.0886   1.5293 2.435695 2.040600 
1 1 1   26    2   61 o   7.1382   0.7713   0.5632   0.1068   0.6498   0.1535   0.4820   0.1486   7.7622   0.9888   6.5141   1.1841 1.248183 1.542687 
1 1 1   26    2   62 o   8.0081   0.5938   0.6903   0.0947   0.6388   0.1362   0.7385   0.1318   7.6873   0.8859   8.3289   0.7909 -0.6416125 1.187642 
1 1 1   26    2   63 o   2.8097   0.8793   0.0113   0.0962   0.0220   0.1502   0.0039   0.1253   2.9491   1.3017   2.6702   1.1825 0.2789068 1.758583 
1 1 1   26    2   64 o   7.3486   0.5660   0.5789   0.0824   0.6148   0.1268   0.5526   0.1084   7.5142   0.8436   7.1829   0.7547 0.3313742 1.131912 
1 1 1   26    2   65 o   6.2031   0.6036   0.4244   0.0734   0.3893   0.1122   0.4505   0.0969   5.9158   0.9485   6.4904   0.7466 -0.5745244 1.207119 
1 1 1   26    2   66 o   3.6701   0.7629   0.1554   0.0600   0.1231   0.0801   0.1966   0.0905   3.2743   1.0672   4.0660   1.0905 -0.7916391 1.525838 
1 1 1   26    2   67 o   2.3988   0.7180   0.0035   0.0613   0.0757   0.0946  -0.0488   0.0804   2.8802   1.1293   1.9173   0.8869 0.9629614 1.435964 
1 1 1   26    2   68 o   2.9631   0.7272   0.0961   0.0540   0.0619   0.0846   0.1195   0.0701   2.6968   1.0645   3.2294   0.9909 -0.5326073 1.454383 
1 1 1   26    2   69 o   1.7595   0.5940  -0.0911   0.0582  -0.0973   0.0799  -0.0842   0.0850   1.6982   0.8151   1.8208   0.8642 -0.1226525 1.187965 
1 1 1   26    2   70 o   4.1637   0.6375   0.1961   0.0514   0.2063   0.0764   0.1876   0.0696   4.2537   0.9236   4.0737   0.8790 0.1799698 1.275037 
1 1 1   26    2   71 o   2.0884   0.6420   0.0015   0.0502  -0.0096   0.0715   0.0123   0.0706   2.0175   0.8933   2.1592   0.9223 -0.1416681 1.283962 
1 1 1   26    3    0 o   26.447   2.6927   7.2586   1.9479   7.2586   1.9479   7.2586   1.9479   26.447   3.8081   26.447   3.8081 0.000000 0.000000 
1 1 1   26    3    1 o  116.575   1.1785  136.120   2.7252  134.798   4.1154  137.151   3.6368  116.066   1.7729  117.083   1.5531 -1.017235 2.356942 
1 1 1   26    3    2 f  144.958   1.0426  210.205   3.0226  211.819   4.3005  208.630   4.2493  145.508   1.4778  144.409   1.4713 1.098999 2.085279 
1 1 1   26    3    3 o  130.277   1.2431  169.826   3.2389  170.471   4.5870  169.186   4.5740  130.523   1.7572  130.030   1.7588 0.4928741 2.486193 
1 1 1   26    3    4 o  221.892   1.2615  492.660   5.5978  490.478   7.8609  494.904   7.9732  221.395   1.7753  222.390   1.7926 -0.9953156 2.522934 
1 1 1   26    3    5 o  151.927   1.1483  230.816   3.4634  229.880   4.6210  232.016   5.2317  151.580   1.5243  152.273   1.7179 -0.6924591 2.296628 
1 1 1   26    3    6 o  132.160   1.0115  174.714   2.6731  173.370   3.7413  176.115   3.8206  131.641   1.4210  132.678   1.4398 -1.037033 2.022951 
1 1 1   26    3    7 o   79.125   1.0742   62.635   1.6998   63.339   2.4169   61.946   2.3911   79.565   1.5188   78.685   1.5194 0.8799286 2.148369 
1 1 1   26    3    8 o   87.503   1.0675   76.685   1.8614   75.683   2.7419   77.541   2.5350   86.970   1.5764   88.036   1.4398 -1.065376 2.134909 
1 1 1   26    3    9 o   57.759   1.3618   33.429   1.5700   34.056   2.1646   32.733   2.2805   58.332   1.8554   57.185   1.9940 1.147312 2.723679 
1 1 1   26    3   10 o   69.541   1.1690   48.445   1.6240   50.858   2.2866   45.988   2.3068   71.291   1.6037   67.790   1.7014 3.501915 2.338097 
1 1 1   26    3   11 f   83.013   1.0747   68.955   1.7841   69.080   2.5043   68.827   2.5423   83.089   1.5070   82.936   1.5327 0.1529770 2.149442 
1 1 1   26    3   12 o  122.851   0.9957  151.133   2.4418  153.242   3.3646  148.787   3.5494  123.759   1.3593  121.942   1.4554 1.816856 1.991443 
1 1 1   26    3   13 o   79.785   1.0645   63.693   1.6984   63.963   2.4235   63.432   2.3809   79.951   1.5156   79.619   1.4952 0.3320923 2.129044 
1 1 1   26    3   14 o   39.639   1.7502   15.734   1.3842   15.831   2.0311   15.651   1.8916   39.750   2.5549   39.528   2.3927 0.2219276 3.500349 
1 1 1   26    3   15 o   58.180   1.2253   33.826   1.4241   31.614   1.9745   36.224   2.0558   56.200   1.7567   60.160   1.7087 -3.959648 2.450589 
1 1 1   26    3   16 o  141.271   0.9814  199.757   2.7710  197.941   3.9820  201.463   3.8584  140.647   1.4156  141.896   1.3596 -1.249130 1.962757 
1 1 1   26    3   17 o   12.971   3.2096   1.4334   1.0527   2.0633   1.4918   0.8087   1.4857   14.448   4.5961   11.494   4.4812 2.953910 6.419102 
1 1 1   26    3   18 o  172.465   1.0280  297.660   3.5459  299.437   5.0219  295.892   5.0074  172.978   1.4516  171.951   1.4561 1.027390 2.056028 
1 1 1   26    3   19 o   35.573   1.4778   12.663   1.0507   13.328   1.5108   12.039   1.4623   36.478   2.0708   34.669   2.1089 1.809723 2.955674 
1 1 1   26    3   20 o   91.637   0.8617   83.984   1.5788   86.190   2.2605   81.884   2.2061   92.811   1.2178   90.462   1.2193 2.348259 1.723323 
1 1 1   26    3   21 o   89.995   0.8386   81.041   1.5094   81.303   2.1266   80.775   2.1427   90.141   1.1796   89.848   1.1924 0.2938309 1.677263 
1 1 1   26    3   22 o  125.399   0.8612  157.327   2.1597  159.839   3.0756  154.885   3.0334  126.386   1.2167  124.412   1.2191 1.974129 1.722412 
1 1 1   26    3   23 o   61.317   1.0351   37.649   1.2685   38.037   1.7657   37.235   1.8235   61.645   1.4322   60.989   1.4949 0.6562653 2.070222 
1 1 1   26    3   24 o   48.166   1.0153   23.226   0.9779   23.050   1.3924   23.398   1.3736   47.985   1.4509   48.347   1.4205 -0.3616867 2.030543 
1 1 1   26    3   25 o  139.465   0.8734  194.616   2.4352  193.008   3.3892  196.331   3.5013  138.871   1.2203  140.059   1.2499 -1.187683 1.746830 
1 1 1   26    3   26 o   25.942   1.6353   6.7366   0.8472   7.0033   1.2402   6.5032   1.1600   26.421   2.3470   25.463   2.2778 0.9583950 3.270533 
1 1 1   26    3   27 o   32.839   1.3881   10.770   0.9065   11.168   1.3671   10.458   1.2110   33.375   2.0480   32.304   1.8744 1.071228 2.776262 
1 1 1   26    3   28 o  102.905   0.8324  105.993   1.7131  106.834   2.4239  105.153   2.4215  103.313   1.1731  102.496   1.1813 0.8166504 1.664791 
1 1 1   26    3   29 o   62.626   0.8938   39.245   1.1179   38.898   1.5368   39.636   1.6290   62.334   1.2328   62.919   1.2945 -0.5854416 1.787567 
1 1 1   26    3   30 o   58.255   0.9703   34.091   1.1270   36.060   1.5659   31.975   1.6234   60.010   1.3047   56.501   1.4366 3.509163 1.940621 
1 1 1   26    3   31 o   72.592   0.8363   52.755   1.2139   52.536   1.6958   52.986   1.7383   72.439   1.1705   72.746   1.1948 -0.3074875 1.672610 
1 1 1   26    3   32 o   22.730   1.7829   5.2392   0.8001   4.2711   1.1293   6.2148   1.1337   20.592   2.7420   24.867   2.2794 -4.275078 3.565739 
1 1 1   26    3   33 o   18.610   1.9897   3.5250   0.7150   2.8604   0.9766   4.2929   1.0497   16.572   3.0617   20.649   2.5419 -4.076887 3.979368 
1 1 1   26    3   34 o  102.889   0.7899  105.714   1.6122  103.747   2.1382  108.306   2.4544  101.792   1.0503  103.987   1.1802 -2.195381 1.579822 
1 1 1   26    3   35 o   50.184   0.8210   25.257   0.8230   26.114   1.1494   24.355   1.1789   51.061   1.1255   49.307   1.1955 1.754700 1.641939 
1 1 1   26    3   36 f   46.059   0.8157   21.262   0.7457   21.313   0.9957   21.197   1.1252   46.127   1.0793   45.991   1.2233 0.1359100 1.631355 
1 1 1   26    3   37 o   22.796   1.4276   5.2732   0.6454   5.7155   0.8837   4.7675   0.9449   23.841   1.8534   21.751   2.1719 2.089390 2.855248 
1 1 1   26    3   38 o   37.038   0.8981   13.792   0.6636   14.592   0.9263   12.947   0.9513   38.151   1.2140   35.926   1.3239 2.224483 1.796233 
1 1 1   26    3   39 o   28.923   1.1257   8.4755   0.6459   7.5296   0.9363   9.3343   0.8921   27.359   1.7111   30.486   1.4631 -3.126904 2.251365 
1 1 1   26    3   40 o   68.329   0.6369   46.795   0.8694   47.103   1.2031   46.458   1.2577   68.568   0.8773   68.090   0.9235 0.4775772 1.273828 
1 1 1   26    3   41 o   29.370   0.9351   8.5790   0.5461   7.8475   0.7265   9.5297   0.8281   27.947   1.2997   30.792   1.3447 -2.845003 1.870141 
1 1 1   26    3   42 o   10.605   2.5007   1.0823   0.6248   1.4027   0.9367   0.8254   0.8387   11.616   3.6341   9.5934   3.4360 2.022454 5.001329 
1 1 1   26    3   43 o   17.329   1.4875   3.1087   0.5054   3.5371   0.6854   2.5983   0.7481   18.695   1.8331   15.964   2.3431 2.731974 2.974983 
1 1 1   26    3   44 o   21.199   1.2243   4.5759   0.5150   4.3576   0.7669   4.7552   0.6951   20.716   1.8510   21.682   1.6029 -0.9654732 2.448589 
1 1 1   26    3   45 o   32.305   0.8233   10.485   0.5308   10.855   0.7815   10.168   0.7233   32.828   1.1903   31.782   1.1379 1.045834 1.646685 
1 1 1   26    3   46 o   12.436   1.4221   1.5850   0.3536   1.5503   0.5000   1.6197   0.5002   12.297   2.0331   12.576   1.9889 -0.2787075 2.844153 
1 1 1   26    3   47 o   20.043   0.8008   4.0586   0.3207   4.2357   0.4514   3.8782   0.4557   20.490   1.1015   19.596   1.1628 0.8935795 1.601693 
1 1 1   26    3   48 o   8.1995   1.6510   0.7143   0.2897   0.9146   0.4157   0.5253   0.4039   9.1878   2.2721   7.2112   2.3960 1.976563 3.301995 
1 1 1   26    3   49 o   23.129   0.5613   5.3719   0.2592   5.2030   0.3546   5.5658   0.3798   22.741   0.7797   23.516   0.8076 -0.7742882 1.122532 
1 1 1   26    3   50 o   23.376   0.4942   5.5179   0.2299   5.7478   0.3139   5.2521   0.3376   23.911   0.6564   22.841   0.7390 1.070395 0.9884117 
1 1 1   26    3   51 o   5.4599   1.3040   0.2374   0.2011   0.5195   0.2675  -0.1289   0.3048   6.9172   1.8835   4.0027   1.8040 2.914575 2.608063 
1 1 1   26    3   52 o   5.6023   1.2911   0.3051   0.1684   0.2010   0.2226   0.4446   0.2575   4.7965   1.7649   6.4082   1.8850 -1.611689 2.582222 
1 1 1   26    3   53 o   6.3648   1.1799   0.4473   0.1545   0.3403   0.2253   0.5423   0.2123   5.6571   1.7848   7.0726   1.5438 -1.415483 2.359797 
1 1 1   26    3   54 o   8.0818   1.2709   0.7243   0.2001   0.8032   0.2937   0.6560   0.2734   8.5034   1.7837   7.6602   1.8107 0.8431787 2.541723 
1 1 1   26    3   55 o   12.451   0.7602   1.6001   0.1888   1.7692   0.2751   1.4495   0.2596   13.080   1.0515   11.821   1.0982 1.258463 1.520398 
1 1 1   26    3   56 o   9.6537   0.8829   0.9867   0.1702   0.9374   0.2427   1.0343   0.2387   9.3980   1.2913   9.9095   1.2044 -0.5114422 1.765822 
1 1 1   26    3   57 o   11.460   0.6664   1.3654   0.1525   1.4657   0.2183   1.2697   0.2132   11.883   0.9185   11.038   0.9657 0.8443289 1.332785 
1 1 1   26    3   58 o   12.346   0.5663   1.5717   0.1386   1.8676   0.2022   1.3092   0.1904   13.464   0.7508   11.228   0.8480 2.236282 1.132673 
1 1 1   26    3   59 o   3.1700   0.9976  -0.0302   0.1296  -0.1016   0.1906   0.0312   0.1768   2.9673   1.3698   3.3728   1.4507 -0.4054976 1.995192 
1 1 1   26    3   60 o   7.0126   0.8511   0.5498   0.1166   0.5988   0.1670   0.5032   0.1629   7.3972   1.1286   6.6279   1.2742 0.7693028 1.702118 
1 1 1   26    3   61 o   5.9403   0.8829   0.4169   0.1018   0.4769   0.1439   0.3569   0.1439   6.4410   1.1596   5.4396   1.3317 1.001482 1.765807 
1 1 1   26    3   62 o   8.8160   0.5708   0.8257   0.0998   0.7443   0.1309   0.9383   0.1541   8.3224   0.7865   9.3096   0.8274 -0.9871731 1.141568 
1 1 1   26    3   63 o   7.0536   0.5769   0.5426   0.0802   0.4436   0.1134   0.6416   0.1134   6.3519   0.8926   7.7554   0.7310 -1.403524 1.153762 
1 1 1   26    3   64 o   2.5169   0.7747   0.0130   0.0728   0.0146   0.0994   0.0112   0.1070   2.4902   1.0795   2.5436   1.1114 -0.5346036E-01 1.549414 
1 1 1   26    3   65 o   2.4795   0.7296   0.0064   0.0647  -0.0690   0.0885   0.0933   0.0949   1.9294   0.9048   3.0297   1.1448 -1.100295 1.459178 
1 1 1   26    3   66 o   2.7841   0.7547   0.0717   0.0603   0.0968   0.0792   0.0372   0.0929   2.9919   1.0574   2.5763   1.0772 0.4155936 1.509427 
1 1 1   26    3   67 o   2.1982   0.6664   0.0091   0.0531   0.0305   0.0736  -0.0141   0.0767   2.3379   0.9671   2.0585   0.9171 0.2793367 1.332775 
1 1 1   26    3   68 o   2.1702   0.6644  -0.0157   0.0544   0.0535   0.0857  -0.0623   0.0703   2.6373   1.0608   1.7031   0.8001 0.9342166 1.328721 
1 1 1   26    3   69 o   2.5554   0.6842   0.0545   0.0481   0.0887   0.0755   0.0312   0.0623   2.8931   1.0316   2.2178   0.8992 0.6753354 1.368441 
1 1 1   26    3   70 o   2.6666   0.6495   0.0654   0.0451   0.1198   0.0663   0.0185   0.0616   3.2363   0.9581   2.0969   0.8770 1.139379 1.298912 
1 1 1   26    4    0 o   79.650   1.1709   63.546   2.6352   63.546   2.6352   63.546   2.6352   79.650   1.6558   79.650   1.6558 0.000000 0.000000 
1 1 1   26    4    1 o  121.021   1.0160  146.321   2.4509  149.082   3.6319  144.013   3.3211  122.065   1.4877  119.977   1.3841 2.088432 2.031940 
1 1 1   26    4    2 o   63.195   1.2076   39.966   1.5263   40.055   2.1541   39.877   2.1629   63.266   1.7024   63.125   1.7132 0.1411324 2.415223 
1 1 1   26    4    3 o  140.308   1.0077  196.946   2.8274  195.827   3.9646  198.104   4.0333  139.903   1.4169  140.713   1.4332 -0.8099976 2.015361 
1 1 1   26    4    4 o   66.782   1.2566   44.398   1.6473   43.437   2.1236   45.850   2.6104   65.885   1.6116   67.680   1.9285 -1.795769 2.513189 
1 1 1   26    4    5 o   58.505   1.2372   34.244   1.4471   33.847   2.0140   34.667   2.0806   58.155   1.7315   58.855   1.7676 -0.6999474 2.474380 
1 1 1   26    4    6 o  167.551   1.0591  280.877   3.5488  279.353   4.9783  282.452   5.0603  167.089   1.4897  168.012   1.5059 -0.9230499 2.118284 
1 1 1   26    4    7 o   65.757   1.1372   43.287   1.4949   44.449   2.1056   42.106   2.1228   66.648   1.5797   64.865   1.6363 1.782440 2.274407 
1 1 1   26    4    8 o   67.164   1.1312   44.983   1.5163   47.599   2.2344   42.750   2.0644   68.967   1.6199   65.361   1.5793 3.606194 2.262348 
1 1 1   26    4    9 o   27.598   2.1481   7.6377   1.1850   7.2936   1.6689   7.9875   1.6827   26.970   3.0940   28.227   2.9807 -1.256510 4.296266 
1 1 1   26    4   10 o   68.253   1.0685   46.575   1.4574   49.211   2.0920   44.090   2.0316   70.128   1.4915   66.377   1.5303 3.750275 2.136976 
1 1 1   26    4   11 o   17.232   3.3898   3.0206   1.2400   2.1119   1.7139   4.0185   1.7961   14.872   4.9356   19.592   4.6477 -4.719729 6.779505 
1 1 1   26    4   12 o   21.410   3.0364   4.7442   1.2532   4.2615   1.7036   5.3135   1.8501   20.195   4.3423   22.624   4.2454 -2.429056 6.072811 
1 1 1   26    4   13 o   46.614   1.4335   21.769   1.3357   21.069   1.8977   22.457   1.8803   45.869   2.0686   47.359   1.9851 -1.489933 2.867008 
1 1 1   26    4   14 o  133.760   0.9916  178.997   2.6517  177.821   3.6932  180.250   3.8097  133.307   1.3852  134.213   1.4193 -0.9052277 1.983208 
1 1 1   26    4   15 o   40.147   1.5101   16.135   1.2118   16.931   1.7327   15.374   1.6953   41.116   2.1071   39.178   2.1636 1.938160 3.020135 
1 1 1   26    4   16 f   40.345   1.4756   16.305   1.1902   16.944   1.6891   15.675   1.6773   41.131   2.0533   39.559   2.1200 1.571964 2.951299 
1 1 1   26    4   17 o   49.279   1.2285   24.310   1.2105   23.557   1.7022   25.080   1.7217   48.507   1.7546   50.051   1.7199 -1.544147 2.456997 
1 1 1   26    4   18 o   50.790   1.1422   25.741   1.1558   26.734   1.7241   24.929   1.5577   51.676   1.6682   49.904   1.5607 1.771393 2.284409 
1 1 1   26    4   19 o  137.870   0.9078  190.218   2.5027  190.371   3.5121  190.061   3.5673  137.927   1.2732  137.813   1.2942 0.1138763 1.815506 
1 1 1   26    4   20 o  106.908   0.8342  114.366   1.7837  114.651   2.5141  114.077   2.5309  107.043   1.1744  106.773   1.1852 0.2690659 1.668463 
1 1 1   26    4   21 o   14.411   2.8847   2.1329   0.8802   1.6634   1.2364   2.6153   1.2534   13.016   4.1886   15.805   3.9676 -2.788976 5.769423 
1 1 1   26    4   22 o   83.744   0.8151   70.166   1.3650   69.475   1.9138   70.881   1.9474   83.325   1.1484   84.163   1.1569 -0.8382111 1.630150 
1 1 1   26    4   23 o  137.169   0.8720  188.184   2.3907  185.155   3.3106  191.484   3.4561  136.018   1.2170  138.320   1.2493 -2.302094 1.744071 
1 1 1   26    4   24 o   47.631   1.1565   22.706   1.1002   21.118   1.5350   24.385   1.5778   45.917   1.6715   49.345   1.5987 -3.427784 2.312968 
1 1 1   26    4   25 o  105.737   0.8291  111.772   1.7498  110.065   2.3904  113.743   2.5682  104.870   1.1397  106.603   1.2046 -1.733086 1.658298 
1 1 1   26    4   26 o   75.287   0.8246   56.798   1.2401   58.468   1.7272   55.020   1.7816   76.433   1.1299   74.141   1.2015 2.291878 1.649286 
1 1 1   26    4   27 o   36.163   1.2574   13.118   0.9077   13.309   1.2519   12.906   1.3182   36.444   1.7175   35.883   1.8368 0.5604210 2.514717 
1 1 1   26    4   28 o   35.934   1.2257   12.929   0.8804   13.581   1.2652   12.318   1.2257   36.812   1.7185   35.056   1.7482 1.755898 2.451449 
1 1 1   26    4   29 o   75.599   0.8180   57.191   1.2339   57.566   1.8101   56.866   1.6864   75.828   1.1936   75.371   1.1188 0.4568176 1.635929 
1 1 1   26    4   30 o   85.131   0.7741   72.538   1.3177   71.927   1.8417   73.180   1.8862   84.764   1.0863   85.498   1.1031 -0.7337189 1.548198 
1 1 1   26    4   31 o   73.718   0.7429   54.450   1.0880   54.821   1.4598   53.986   1.6320   74.006   0.9863   73.430   1.1113 0.5757675 1.485801 
1 1 1   26    4   32 o   22.201   1.5631   4.9892   0.6888   5.5793   0.9617   4.3679   0.9869   23.567   2.0404   20.836   2.3684 2.731279 3.126109 
1 1 1   26    4   33 o   22.482   1.4869   5.0550   0.6640   4.2788   0.9071   5.9512   0.9746   20.627   2.1988   24.338   2.0022 -3.711174 2.973814 
1 1 1   26    4   34 o   31.974   1.0551   10.210   0.6716   8.9161   0.9206   11.682   0.9819   29.814   1.5439   34.133   1.4384 -4.318638 2.110150 
1 1 1   26    4   35 o   59.609   0.7038   35.594   0.8384   35.863   1.1669   35.307   1.2055   59.844   0.9750   59.374   1.0152 0.4692116 1.407535 
1 1 1   26    4   36 o   8.2516   2.3507   0.2834   0.5966   0.0843   0.7932   0.5429   0.9055   7.4582   3.1344   9.0450   3.5041 -1.586801 4.701406 
1 1 1   26    4   37 o   47.107   0.8033   22.247   0.7564   22.428   1.0550   22.056   1.0851   47.306   1.1151   46.908   1.1567 0.3979454 1.606661 
1 1 1   26    4   38 o   39.682   0.8513   15.788   0.6754   16.457   0.9643   15.143   0.9462   40.508   1.1902   38.855   1.2176 1.652706 1.702698 
1 1 1   26    4   39 o   33.848   0.9286   11.505   0.6286   11.409   0.8858   11.602   0.8922   33.706   1.3140   33.990   1.3125 -0.2838593 1.857169 
1 1 1   26    4   40 o   43.269   0.7454   18.772   0.6446   18.586   0.8923   18.976   0.9321   43.046   1.0364   43.491   1.0716 -0.4448357 1.490804 
1 1 1   26    4   41 o   14.360   1.8116   2.1487   0.5039   1.7382   0.7042   2.5795   0.7214   12.785   2.8291   15.936   2.2634 -3.150569 3.623137 
1 1 1   26    4   42 o   16.381   1.4040   2.7215   0.4595   2.5569   0.6454   2.8907   0.6543   15.873   2.0329   16.889   1.9370 -1.015538 2.807940 
1 1 1   26    4   43 o   21.598   1.0346   4.7011   0.4460   4.5820   0.6092   4.8386   0.6549   21.308   1.4295   21.888   1.4960 -0.5791874 2.069188 
1 1 1   26    4   44 o   10.007   1.9077   1.0731   0.3902   1.0410   0.5392   1.1083   0.5654   9.8565   2.6696   10.158   2.7258 -0.3016825 3.815378 
1 1 1   26    4   45 o   10.190   1.9620   1.1239   0.4125   1.2542   0.5781   0.9888   0.5888   10.759   2.6909   9.6212   2.8561 1.138273 3.924034 
1 1 1   26    4   46 o   8.4810   1.9888   0.7005   0.4073   0.4079   0.5634   1.0209   0.5894   7.2498   2.7746   9.7121   2.8502 -2.462295 3.977696 
1 1 1   26    4   47 o   22.050   0.7858   4.9261   0.3411   4.9935   0.4465   4.8315   0.5286   22.253   1.0034   21.848   1.2097 0.4053307 1.571624 
1 1 1   26    4   48 o   31.771   0.5198   10.156   0.3295   10.282   0.4520   10.013   0.4813   31.988   0.7065   31.554   0.7627 0.4339085 1.039670 
1 1 1   26    4   49 o   21.010   0.6280   4.4583   0.2618   4.4755   0.3493   4.4364   0.3954   21.068   0.8289   20.951   0.9437 0.1175251 1.256056 
1 1 1   26    4   50 o   28.024   0.4440   7.9129   0.2439   7.9793   0.3159   7.8149   0.3838   28.186   0.5604   27.863   0.6888 0.3229370 0.8879810 
1 1 1   26    4   51 o   12.500   0.8185   1.6323   0.1980   1.7693   0.2568   1.4318   0.3107   13.200   0.9729   11.800   1.3166 1.399871 1.637069 
1 1 1   26    4   52 o   14.840   0.7347   2.2315   0.2119   2.3175   0.3456   2.1797   0.2681   15.034   1.1495   14.646   0.9154 0.3871174 1.469455 
1 1 1   26    4   53 o   20.449   0.3464   4.2047   0.1416   4.1983   0.2012   4.2109   0.1994   20.433   0.4923   20.465   0.4873 -0.3181648E-01 0.6927117 
1 1 1   26    4   54 o   7.3586   0.8813   0.5959   0.1204   0.6626   0.1544   0.4925   0.1923   8.0304   0.9614   6.6867   1.4773 1.343687 1.762578 
1 1 1   26    4   55 o   6.3979   1.2801   0.4717   0.1739   0.3727   0.2479   0.5676   0.2440   5.7578   1.8772   7.0380   1.7410 -1.280170 2.560202 
1 1 1   26    4   56 o   4.6631   1.2317   0.2127   0.1550   0.1903   0.2219   0.2340   0.2166   4.5457   1.7409   4.7805   1.7428 -0.2347889 2.463313 
1 1 1   26    4   57 o   16.993   0.4819   2.9603   0.1631   3.0014   0.2219   2.9121   0.2406   17.141   0.6472   16.845   0.7141 0.2955151 0.9637960 
1 1 1   26    4   58 o   5.6962   1.1427   0.3864   0.1371   0.4527   0.1981   0.3254   0.1899   6.1590   1.5954   5.2335   1.6363 0.9255037 2.285374 
1 1 1   26    4   59 o   5.3229   1.0715   0.3401   0.1215   0.2701   0.1722   0.4096   0.1716   4.7764   1.5644   5.8693   1.4647 -1.092905 2.143034 
1 1 1   26    4   60 o   3.2979   0.9641   0.0699   0.1057   0.1192   0.1418   0.0082   0.1586   3.5473   1.3841   3.0484   1.3426 0.4988444 1.928284 
1 1 1   26    4   61 o   4.1925   0.9445   0.2125   0.0929   0.1374   0.1303   0.2903   0.1325   3.5511   1.3413   4.8339   1.3300 -1.282817 1.888930 
1 1 1   26    4   62 o   3.2201   0.8978   0.1017   0.0854   0.1120   0.1191   0.0909   0.1224   3.2860   1.2713   3.1543   1.2680 0.1317062 1.795548 
1 1 1   26    4   63 f   2.2672   0.7343  -0.0422   0.0753  -0.0316   0.1046  -0.0535   0.1086   2.2951   1.0432   2.2392   1.0337 0.5591869E-01 1.468604 
1 1 1   26    4   64 o   5.3587   0.6145   0.3140   0.0639   0.2629   0.0861   0.3765   0.0953   4.8163   0.9265   5.9010   0.8074 -1.084727 1.228966 
1 1 1   26    4   65 o   3.3989   0.7529   0.1299   0.0583   0.0895   0.0790   0.1782   0.0863   2.9179   1.0537   3.8798   1.0758 -0.9619598 1.505856 
1 1 1   26    4   66 o   3.5348   0.6736   0.1461   0.0538   0.2181   0.0734   0.0622   0.0792   4.4109   0.8623   2.6587   1.0351 1.752193 1.347219 
1 1 1   26    4   67 o   2.2111   0.6609  -0.0070   0.0568  -0.1062   0.0877   0.0649   0.0746   1.7724   0.8515   2.6497   1.0110 -0.8773490 1.321806 
1 1 1   26    4   68 o   2.7013   0.7013   0.0693   0.0495   0.0960   0.0771   0.0506   0.0646   2.9748   1.0440   2.4278   0.9367 0.5470343 1.402559 
1 1 1   26    4   69 o   2.1215   0.6082   0.0225   0.0411  -0.0016   0.0560   0.0505   0.0604   1.8518   0.8068   2.3912   0.9103 -0.5393473 1.216408 
1 1 1   26    4   70 o   2.7210   0.7534   0.0504   0.0567   0.0213   0.0684   0.1143   0.1014   2.2035   0.9229   3.2384   1.1912 -1.034898 1.506895 
1 1 1   26    5    0 o  101.624   1.0680  103.377   3.0682  103.377   3.0682  103.377   3.0682  101.624   1.5103  101.624   1.5103 0.000000 0.000000 
1 1 1   26    5    1 o   72.033   1.0532   51.908   1.5170   50.659   2.1283   53.198   2.1630   71.152   1.4956   72.914   1.4833 -1.761261 2.106375 
1 1 1   26    5    2 o  114.181   0.9593  130.376   2.1900  133.601   3.1405  127.322   3.0555  115.555   1.3589  112.807   1.3543 2.748001 1.918508 
1 1 1   26    5    3 o   50.381   1.3182   25.403   1.3265   27.228   1.8952   23.651   1.8573   52.156   1.8168   48.606   1.9105 3.549717 2.636494 
1 1 1   26    5    4 o  204.034   1.2027  416.716   4.9017  417.926   6.7685  415.381   7.1081  204.350   1.6561  203.718   1.7446 0.6323090 2.405471 
1 1 1   26    5    5 o   75.540   1.0286   57.017   1.5529   54.740   2.1489   59.506   2.2466   73.963   1.4527   77.116   1.4566 -3.153122 2.057204 
1 1 1   26    5    6 o   68.719   1.0571   47.262   1.4526   47.645   2.0382   46.866   2.0708   69.003   1.4769   68.435   1.5129 0.5672607 2.114295 
1 1 1   26    5    7 o   65.099   1.0813   42.407   1.4076   42.305   1.9713   42.512   2.0105   65.019   1.5159   65.178   1.5424 -0.1582947 2.162617 
1 1 1   26    5    8 o   85.949   0.9977   73.701   1.7096   76.504   2.5386   71.376   2.3125   87.438   1.4517   84.459   1.3690 2.978584 1.995375 
1 1 1   26    5    9 o   17.997   3.0647   3.4057   1.0962   3.9702   1.5332   2.8152   1.5679   19.511   4.0629   16.483   4.5893 3.027639 6.129355 
1 1 1   26    5   10 o  139.649   0.9563  195.089   2.6707  198.804   3.8100  191.501   3.7448  140.956   1.3515  138.342   1.3535 2.613541 1.912691 
1 1 1   26    5   11 o  143.835   0.9541  207.011   2.7446  207.831   3.8872  206.195   3.8759  144.119   1.3486  143.551   1.3500 0.5684814 1.908189 
1 1 1   26    5   12 o  106.594   1.0071  113.752   2.1408  114.348   2.9225  113.062   3.1446  106.899   1.3670  106.290   1.4793 0.6089783 2.014169 
1 1 1   26    5   13 o  106.466   0.9438  113.432   2.0092  113.891   2.8183  112.958   2.8652  106.686   1.3209  106.246   1.3484 0.4393311 1.887521 
1 1 1   26    5   14 o   60.722   1.1987   36.787   1.4496   35.634   1.9499   38.213   2.1676   59.663   1.6341   61.780   1.7543 -2.117073 2.397413 
1 1 1   26    5   15 o   56.418   1.1116   31.820   1.2535   30.614   1.7358   33.134   1.8120   55.302   1.5694   57.533   1.5747 -2.230808 2.223223 
1 1 1   26    5   16 f  111.569   0.9560  124.441   2.1210  123.368   2.8456  125.781   3.1815  111.033   1.2814  112.104   1.4190 -1.071426 1.911965 
1 1 1   26    5   17 o   87.235   0.9210   76.163   1.6067   77.167   2.2685   75.153   2.2759   87.813   1.2917   86.658   1.3132 1.154953 1.841969 
1 1 1   26    5   18 f   78.056   0.9747   60.941   1.5210   59.760   2.1128   62.212   2.1914   77.272   1.3671   78.840   1.3898 -1.568542 1.949479 
1 1 1   26    5   19 o  119.332   0.9142  142.325   2.1780  139.500   2.9815  145.558   3.1893  118.066   1.2626  120.598   1.3223 -2.532150 1.828311 
1 1 1   26    5   20 o   71.888   0.9557   51.716   1.3678   51.839   2.0357   51.614   1.8467   71.964   1.4144   71.813   1.2858 0.1502686 1.911491 
1 1 1   26    5   21 o  169.645   0.9832  288.103   3.3359  291.403   4.7155  284.798   4.7198  170.618   1.3819  168.671   1.3991 1.946762 1.966499 
1 1 1   26    5   22 o  166.427   1.0149  277.173   3.3747  274.429   4.6607  280.198   4.8930  165.565   1.4075  167.289   1.4624 -1.723511 2.029735 
1 1 1   26    5   23 o  130.512   0.8888  170.336   2.3161  167.853   3.1744  173.163   3.3869  129.499   1.2256  131.525   1.2875 -2.026199 1.777626 
1 1 1   26    5   24 o   90.672   0.9338   82.276   1.6775   82.084   2.2242   82.529   2.5547   90.557   1.2281   90.788   1.4069 -0.2314835 1.867538 
1 1 1   26    5   25 o   48.830   1.1765   23.939   1.1444   24.516   1.5623   23.270   1.6813   49.471   1.5790   48.189   1.7445 1.282429 2.352925 
1 1 1   26    5   26 o   82.441   0.8173   68.034   1.3476   68.504   1.9054   67.563   1.9061   82.727   1.1516   82.156   1.1601 0.5708237 1.634606 
1 1 1   26    5   27 o   37.905   1.1544   14.389   0.8748   13.929   1.2197   14.876   1.2555   37.282   1.6358   38.529   1.6293 -1.246750 2.308799 
1 1 1   26    5   28 o   80.035   0.8217   64.159   1.3143   63.302   1.8875   64.965   1.8312   79.514   1.1869   80.556   1.1366 -1.041679 1.643324 
1 1 1   26    5   29 f   59.870   0.8087   35.909   0.9675   36.445   1.3472   35.337   1.3904   60.334   1.1164   59.406   1.1702 0.9281540 1.617345 
1 1 1   26    5   30 o   85.136   0.7514   72.584   1.2775   72.870   1.7610   72.266   1.8562   85.316   1.0320   84.956   1.0924 0.3599701 1.502848 
1 1 1   26    5   31 o   43.566   0.9666   19.110   0.8372   18.027   1.2316   20.041   1.1414   42.407   1.4521   44.726   1.2761 -2.318245 1.933103 
1 1 1   26    5   32 o   20.294   1.6969   4.1453   0.6863   4.6270   0.9862   3.6931   0.9556   21.442   2.2998   19.146   2.4957 2.296410 3.393717 
1 1 1   26    5   33 o   50.119   0.7887   25.180   0.7899   25.792   1.1039   24.538   1.1308   50.745   1.0877   49.492   1.1424 1.252926 1.577397 
1 1 1   26    5   34 o   56.912   0.7179   32.439   0.8171   32.241   1.1482   32.641   1.1630   56.737   1.0118   57.087   1.0186 -0.3503418 1.435749 
1 1 1   26    5   35 o   25.614   1.2090   6.5947   0.6190   6.8531   0.8772   6.3384   0.8736   26.116   1.6795   25.112   1.7395 1.004253 2.417917 
1 1 1   26    5   36 o   18.787   1.5471   3.5643   0.5807   3.7150   0.8153   3.4093   0.8271   19.195   2.1239   18.379   2.2502 0.8161488 3.094224 
1 1 1   26    5   37 o   20.453   1.3676   4.2195   0.5559   3.6221   0.7741   4.8554   0.7987   18.948   2.0428   21.958   1.8187 -3.010017 2.735115 
1 1 1   26    5   38 o   21.091   1.2271   4.4851   0.5172   4.3949   0.7424   4.5701   0.7208   20.881   1.7777   21.301   1.6920 -0.4199066 2.454160 
1 1 1   26    5   39 o   7.2375   2.0830   0.2045   0.4777   0.3822   0.6828   0.0342   0.6685   7.7485   3.0344   6.7264   2.8546 1.022077 4.166087 
1 1 1   26    5   40 o   37.265   0.7103   13.948   0.5274   13.709   0.7768   14.153   0.7183   36.962   1.0509   37.567   0.9560 -0.6050453 1.420660 
1 1 1   26    5   41 o   45.124   0.6531   20.297   0.5771   21.045   0.9223   19.815   0.7398   45.790   1.0071   44.458   0.8320 1.331440 1.306270 
1 1 1   26    5   42 o   38.521   0.6202   14.896   0.4777   14.565   0.6791   15.220   0.6719   38.096   0.8913   38.947   0.8626 -0.8510971 1.240425 
1 1 1   26    5   43 o   31.254   0.7044   9.8055   0.4367   9.7192   0.5804   9.9180   0.6630   31.106   0.9329   31.403   1.0556 -0.2967358 1.408801 
1 1 1   26    5   44 o   36.946   0.5961   13.704   0.4356   13.672   0.5744   13.747   0.6682   36.907   0.7781   36.985   0.9033 -0.7794189E-01 1.192251 
1 1 1   26    5   45 o   8.3576   1.6808   0.7199   0.3179   1.1207   0.4516   0.3260   0.4476   10.207   2.2713   6.5079   2.4782 3.699346 3.361604 
1 1 1   26    5   46 o   13.860   1.3012   1.9667   0.3583   2.3006   0.5240   1.6735   0.4910   14.978   1.7492   12.741   1.9269 2.237408 2.602474 
1 1 1   26    5   47 o   49.623   0.4646   24.692   0.4579   24.440   0.6109   25.015   0.6916   49.345   0.6190   49.900   0.6930 -0.5543213 0.9291948 
1 1 1   26    5   48 o   12.954   1.0555   1.7284   0.2718   1.7869   0.3686   1.6589   0.4023   13.216   1.3945   12.692   1.5847 0.5238667 2.110943 
1 1 1   26    5   49 o   6.3531   1.4692   0.4015   0.2301   0.6076   0.3145   0.1643   0.3374   7.4563   2.0476   5.2499   2.1074 2.206373 2.938354 
1 1 1   26    5   50 o   8.1564   1.3870   0.7575   0.2399   0.3933   0.3655   1.0331   0.3179   6.3499   2.2690   9.9629   1.5956 -3.612979 2.773926 
1 1 1   26    5   51 o   15.186   0.7744   2.3275   0.2268   2.4747   0.3789   2.2453   0.2831   15.514   1.2210   14.857   0.9528 0.6566973 1.548777 
1 1 1   26    5   52 o   11.729   0.8054   1.4021   0.1868   1.5029   0.2906   1.3312   0.2438   12.066   1.2040   11.393   1.0700 0.6727428 1.610775 
1 1 1   26    5   53 o   11.369   0.7134   1.3346   0.1602   1.3019   0.2449   1.3590   0.2117   11.219   1.0915   11.519   0.9189 -0.2990980 1.426789 
1 1 1   26    5   54 o   13.225   0.5354   1.7926   0.1326   1.8110   0.1619   1.7553   0.2310   13.374   0.6054   13.076   0.8832 0.2978802 1.070753 
1 1 1   26    5   55 o   6.8529   1.2677   0.5506   0.1831   0.7535   0.2611   0.3542   0.2569   8.1125   1.6664   5.5932   1.9109 2.519375 2.535431 
1 1 1   26    5   56 o   4.4553   1.2684   0.1614   0.1732   0.1699   0.2343   0.1512   0.2571   4.4488   1.7669   4.4619   1.8204 -0.1304960E-01 2.536888 
1 1 1   26    5   57 o   3.9453   1.1661   0.0919   0.1549   0.1324   0.2084   0.0419   0.2315   4.0837   1.6492   3.8069   1.6491 0.2767496 2.332237 
1 1 1   26    5   58 o   9.6073   0.7461   0.9945   0.1397   1.0046   0.1797   0.9791   0.2222   9.7484   0.9215   9.4662   1.1737 0.2822380 1.492231 
1 1 1   26    5   59 o   3.8667   1.0472   0.1523   0.1144   0.1817   0.1533   0.1152   0.1720   4.0427   1.4668   3.6906   1.4951 0.3521123 2.094465 
1 1 1   26    5   60 o   2.7568   0.8665  -0.0143   0.0980   0.0442   0.1366  -0.0764   0.1406   3.0093   1.2840   2.5043   1.1640 0.5049822 1.733061 
1 1 1   26    5   61 o   2.7475   0.8486   0.0194   0.0882   0.0327   0.1278   0.0073   0.1218   2.8378   1.2271   2.6572   1.1726 0.1805642 1.697253 
1 1 1   26    5   62 o   2.6126   0.7955   0.0135   0.0774  -0.0371   0.1085   0.0659   0.1105   2.3119   1.0539   2.9133   1.1918 -0.6014092 1.590943 
1 1 1   26    5   63 o   2.1101   0.6927  -0.0646   0.0709  -0.0232   0.0990  -0.1081   0.1016   2.2756   1.0268   1.9446   0.9300 0.3310201 1.385330 
1 1 1   26    5   64 o   6.1562   0.4744   0.3993   0.0581   0.3906   0.0781   0.4101   0.0870   6.0954   0.6407   6.2170   0.6997 -0.1215696 0.9487081 
1 1 1   26    5   65 o   2.7930   0.7432   0.0760   0.0563   0.0713   0.0770   0.0814   0.0826   2.7283   1.0313   2.8577   1.0705 -0.1293972 1.486452 
1 1 1   26    5   66 o   3.9466   0.6417   0.1755   0.0496   0.1519   0.0667   0.2047   0.0741   3.6433   0.9157   4.2499   0.8992 -0.6065667 1.283383 
1 1 1   26    5   67 o   2.4558   0.7009   0.0367   0.0533   0.0720   0.0823   0.0112   0.0700   2.7682   1.0603   2.1434   0.9170 0.6248124 1.401783 
1 1 1   26    5   68 o   4.9797   0.4371   0.2546   0.0425   0.2841   0.0692   0.2367   0.0539   5.1884   0.6672   4.7711   0.5647 0.4172368 0.8741173 
1 1 1   26    5   69 o   2.1679   0.6305   0.0253   0.0443   0.0089   0.0665   0.0383   0.0593   2.0812   0.8922   2.2547   0.8911 -0.1735554 1.260953 
1 1 1   26    6    0 o   67.730   1.1186   45.968   2.1403   45.968   2.1403   45.968   2.1403   67.730   1.5820   67.730   1.5820 0.000000 0.000000 
1 1 1   26    6    1 o   92.372   0.9607   85.474   1.7729   88.416   2.4789   82.393   2.5365   94.003   1.3185   90.742   1.3976 3.261360 1.921440 
1 1 1   26    6    2 o   43.130   1.3742   18.627   1.1852   18.945   1.6752   18.308   1.6771   43.500   1.9256   42.761   1.9610 0.7389221 2.748319 
1 1 1   26    6    3 o   22.789   2.7815   5.5239   1.1866   6.2798   1.5416   4.4248   1.8589   25.020   3.0807   20.558   4.6322 4.462746 5.563089 
1 1 1   26    6    4 o   41.235   1.4385   16.991   1.1842   15.617   1.6372   18.498   1.7150   39.491   2.0728   42.980   1.9951 -3.489544 2.877005 
1 1 1   26    6    5 o   57.551   1.1304   33.148   1.3011   32.870   1.8336   33.431   1.8466   57.307   1.5998   57.795   1.5975 -0.4871559 2.260825 
1 1 1   26    6    6 o   72.636   1.0032   52.816   1.4567   54.602   2.0574   51.021   2.0628   73.869   1.3926   71.403   1.4445 2.465546 2.006452 
1 1 1   26    6    7 o  114.856   0.9057  131.983   2.0803  131.150   2.9199  132.843   2.9646  114.488   1.2752  115.224   1.2865 -0.7360611 1.811387 
1 1 1   26    6    8 o  144.747   0.9865  209.594   2.8526  211.108   4.1392  208.225   3.9369  145.242   1.4249  144.251   1.3646 0.9907227 1.972952 
1 1 1   26    6    9 o  129.100   0.9491  166.867   2.4489  173.605   3.4584  160.090   3.4683  131.717   1.3128  126.482   1.3710 5.234406 1.898227 
1 1 1   26    6   10 o  133.609   1.0110  178.669   2.6990  178.286   3.8986  179.021   3.7403  133.469   1.4605  133.748   1.3983 -0.2795715 2.021918 
1 1 1   26    6   11 o   86.865   0.9281   75.467   1.6083   74.952   2.1943   76.066   2.3641   86.547   1.2677   87.184   1.3558 -0.6366043 1.856142 
1 1 1   26    6   12 o   30.143   1.8499   8.9512   1.0984   8.2501   1.4144   10.017   1.7436   28.687   2.4652   31.599   2.7589 -2.912434 3.699841 
1 1 1   26    6   13 o   84.577   0.8920   71.534   1.5067   70.745   2.0698   72.424   2.1974   84.083   1.2308   85.072   1.2915 -0.9890213 1.784048 
1 1 1   26    6   14 o  127.353   0.8958  162.229   2.2794  160.746   3.1472  163.866   3.3059  126.743   1.2416  127.963   1.2917 -1.220482 1.791661 
1 1 1   26    6   15 o   55.824   1.1160   31.229   1.2380   31.485   1.6631   30.912   1.8541   56.083   1.4827   55.564   1.6684 0.5194054 2.232018 
1 1 1   26    6   16 o   74.261   0.9231   55.116   1.3681   54.104   1.8675   56.288   2.0099   73.528   1.2699   74.994   1.3401 -1.466270 1.846207 
1 1 1   26    6   17 o  102.777   0.8819  105.706   1.8122  105.490   2.5289  105.934   2.5980  102.670   1.2316  102.884   1.2626 -0.2139359 1.763787 
1 1 1   26    6   18 o   19.424   2.5359   3.9650   0.9473   4.9423   1.3159   2.9137   1.3648   22.181   2.9663   16.667   4.1139 5.513683 5.071774 
1 1 1   26    6   19 o   55.666   1.0347   30.819   1.1481   28.226   1.5521   33.953   1.7061   53.097   1.4616   58.234   1.4649 -5.137047 2.069311 
1 1 1   26    6   20 o   44.881   1.3055   20.171   1.1714   19.511   1.6351   20.866   1.6791   44.127   1.8527   45.635   1.8397 -1.507904 2.610977 
1 1 1   26    6   21 o   86.165   0.9451   74.249   1.6261   73.024   2.2307   75.638   2.3756   85.409   1.3059   86.921   1.3665 -1.511070 1.890164 
1 1 1   26    6   22 o   25.907   2.1529   6.7617   1.0848   8.9968   1.5924   4.8258   1.4820   29.926   2.6605   21.887   3.3855 8.039509 4.305750 
1 1 1   26    6   23 o   48.033   1.0619   23.105   1.0198   22.387   1.4341   23.838   1.4505   47.278   1.5167   48.788   1.4866 -1.509579 2.123726 
1 1 1   26    6   24 o   72.800   0.8574   53.048   1.2482   52.170   1.7549   53.948   1.7757   72.189   1.2155   73.410   1.2095 -1.220642 1.714712 
1 1 1   26    6   25 o   69.921   0.8543   48.915   1.1944   50.369   1.7143   47.544   1.6650   70.930   1.2084   68.912   1.2080 2.017990 1.708682 
1 1 1   26    6   26 o  106.163   0.8167  112.710   1.7328  109.692   2.3958  116.020   2.5093  104.675   1.1444  107.650   1.1655 -2.974785 1.633416 
1 1 1   26    6   27 o   67.496   0.8423   45.345   1.1287   47.780   1.7205   43.504   1.4954   69.074   1.2454   65.919   1.1343 3.155052 1.684565 
1 1 1   26    6   28 o   46.387   1.0330   21.737   0.9405   20.608   1.4581   22.542   1.2308   45.336   1.6080   47.438   1.2973 -2.101944 2.066089 
1 1 1   26    6   29 f   56.252   0.8401   31.699   0.9449   32.094   1.3270   31.293   1.3458   56.609   1.1721   55.896   1.2038 0.7126579 1.680177 
1 1 1   26    6   30 o   43.264   0.9334   18.703   0.8061   17.965   1.0985   19.564   1.1865   42.343   1.2971   44.185   1.3427 -1.841766 1.866891 
1 1 1   26    6   31 o   51.833   0.8007   26.895   0.8269   26.744   1.1200   27.076   1.2258   51.676   1.0837   51.989   1.1789 -0.3134232 1.601329 
1 1 1   26    6   32 o   41.008   0.9131   16.855   0.7488   16.954   1.0710   16.759   1.0472   41.125   1.3021   40.890   1.2805 0.2354698 1.826272 
1 1 1   26    6   33 o   45.476   0.7975   20.721   0.7252   20.616   1.0156   20.830   1.0360   45.359   1.1195   45.593   1.1361 -0.2335014 1.595014 
1 1 1   26    6   34 o   49.075   0.7073   24.117   0.6940   24.461   0.9952   23.792   0.9682   49.414   1.0070   48.736   0.9933 0.6786499 1.414516 
1 1 1   26    6   35 o   9.8003   2.3421   0.9123   0.5468   0.7964   0.7602   1.0364   0.7872   9.3583   3.2792   10.242   3.3448 -0.8841248 4.684172 
1 1 1   26    6   36 o   19.742   1.3250   3.9293   0.5223   3.6396   0.7329   4.2283   0.7446   18.998   1.9288   20.487   1.8172 -1.488581 2.649991 
1 1 1   26    6   37 o   30.228   0.8676   9.1690   0.5235   9.9594   0.7504   8.4196   0.7308   31.500   1.1912   28.956   1.2619 2.543776 1.735275 
1 1 1   26    6   38 o   24.438   0.9836   6.0094   0.4804   5.8716   0.6866   6.1415   0.6724   24.160   1.4210   24.715   1.3603 -0.5552082 1.967188 
1 1 1   26    6   39 o   33.789   0.7205   11.450   0.4867   11.598   0.7011   11.312   0.6761   33.998   1.0311   33.580   1.0067 0.4178734 1.441054 
1 1 1   26    6   40 o   26.410   0.9280   7.1363   0.4778   6.4368   0.7434   7.6285   0.6236   25.267   1.4712   27.553   1.1316 -2.285784 1.856053 
1 1 1   26    6   41 o   50.168   0.5628   25.283   0.5632   24.590   0.8202   25.902   0.7748   49.510   0.8283   50.826   0.7622 -1.315964 1.125626 
1 1 1   26    6   42 o   27.264   0.7223   7.4736   0.3938   7.3015   0.5547   7.6484   0.5591   26.947   1.0292   27.582   1.0136 -0.6350670 1.444503 
1 1 1   26    6   43 o   8.4430   1.8899   0.7404   0.3571   0.7707   0.4806   0.7031   0.5337   8.5524   2.5889   8.3337   2.7541 0.2186604 3.779854 
1 1 1   26    6   44 o   11.433   1.4580   1.3824   0.3228   1.6172   0.4537   1.1418   0.4593   12.567   1.8052   10.298   2.2901 2.269270 2.916025 
1 1 1   26    6   45 f   6.8969   1.7144   0.4425   0.2960   0.3305   0.4130   0.5608   0.4245   6.3666   2.3924   7.4272   2.4563 -1.060606 3.428861 
1 1 1   26    6   46 o   18.076   0.7856   3.3245   0.2824   3.6350   0.3931   2.9934   0.4059   18.967   1.0363   17.185   1.1810 1.781803 1.571195 
1 1 1   26    6   47 o   7.8862   1.6607   0.6780   0.2817   0.6218   0.4150   0.7260   0.3836   7.6286   2.4237   8.1437   2.2709 -0.5151000 3.321350 
1 1 1   26    6   48 o   12.251   0.9873   1.5327   0.2412   1.4123   0.3270   1.6764   0.3572   11.727   1.3943   12.776   1.3982 -1.048377 1.974535 
1 1 1   26    6   49 o   12.054   0.9389   1.4942   0.2256   1.4992   0.3072   1.4883   0.3324   12.090   1.2704   12.018   1.3828 0.7172394E-01 1.877726 
1 1 1   26    6   50 o   4.1842   1.2786  -0.0031   0.1955  -0.0234   0.2671   0.0204   0.2868   4.0346   1.7597   4.3337   1.8553 -0.2991257 2.557108 
1 1 1   26    6   51 o   9.8224   1.0413   1.0448   0.1935   0.8996   0.2966   1.1524   0.2553   9.0783   1.6964   10.567   1.2081 -1.488245 2.082623 
1 1 1   26    6   52 o   8.8256   1.0169   0.8494   0.1707   0.7473   0.2606   0.9261   0.2259   8.2171   1.6441   9.4341   1.1973 -1.217065 2.033851 
1 1 1   26    6   53 f   7.7624   1.0400   0.6566   0.1564   0.6517   0.2388   0.6603   0.2070   7.6237   1.6154   7.9011   1.3101 -0.2774882 2.079911 
1 1 1   26    6   54 o   3.6416   1.1046   0.0115   0.1481   0.0986   0.2035  -0.0867   0.2160   3.9792   1.6209   3.3040   1.5010 0.6752143 2.209166 
1 1 1   26    6   55 o   8.0798   0.9907   0.7230   0.1568   0.7390   0.2223   0.7071   0.2213   8.2391   1.3490   7.9205   1.4512 0.3185554 1.981395 
1 1 1   26    6   56 o   8.4745   0.9094   0.7871   0.1537   0.8499   0.2171   0.7241   0.2176   8.8463   1.2270   8.1027   1.3425 0.7436781 1.818803 
1 1 1   26    6   57 o   5.5674   1.1427   0.3736   0.1368   0.4561   0.1958   0.2950   0.1913   6.1542   1.5825   4.9807   1.6487 1.173548 2.285317 
1 1 1   26    6   58 o   3.9042   1.0782   0.1466   0.1221   0.1797   0.1776   0.1170   0.1682   4.1115   1.5623   3.6970   1.4862 0.4144981 2.156314 
1 1 1   26    6   59 f   3.3625   0.9658   0.0705   0.1058   0.1798   0.1580  -0.0185   0.1425   3.9636   1.4816   2.7615   1.2395 1.202095 1.931697 
1 1 1   26    6   60 o   3.1647   0.9305   0.0793   0.0972   0.0724   0.1427   0.0853   0.1328   3.1547   1.3278   3.1747   1.3040 -0.1997519E-01 1.861022 
1 1 1   26    6   61 o   4.6486   0.8699   0.2714   0.0862   0.1764   0.1253   0.3566   0.1187   3.8058   1.3317   5.4913   1.1196 -1.685464 1.739827 
1 1 1   26    6   62 o   4.0104   0.8589   0.1993   0.0749   0.2159   0.0947   0.1717   0.1224   4.2555   1.1040   3.7652   1.3162 0.4902964 1.717879 
1 1 1   26    6   63 o   4.1975   0.7717   0.2111   0.0661   0.2454   0.0915   0.1737   0.0956   4.5912   1.0231   3.8038   1.1555 0.7874506 1.543335 
1 1 1   26    6   64 o   5.9920   0.4539   0.3766   0.0540   0.3704   0.0720   0.3847   0.0817   5.9518   0.6045   6.0322   0.6774 -0.8038425E-01 0.9078813 
1 1 1   26    6   65 o   2.5180   0.7369   0.0369   0.0611   0.0568   0.0849   0.0154   0.0879   2.6573   1.0608   2.3788   1.0231 0.2785342 1.473791 
1 1 1   26    6   66 o   3.0107   0.7159   0.1010   0.0512   0.1125   0.0683   0.0862   0.0775   3.1439   0.9807   2.8776   1.0432 0.2662733 1.431801 
1 1 1   26    6   67 o   4.1204   0.6520   0.1925   0.0520   0.2028   0.0796   0.1849   0.0688   4.1955   0.9673   4.0452   0.8746 0.1502495 1.304083 
1 1 1   26    6   68 o   4.2857   0.5074   0.1912   0.0415   0.2655   0.0650   0.1400   0.0540   5.0233   0.6471   3.5481   0.7817 1.475220 1.014794 
1 1 1   26    7    0 o   58.324   1.1284   34.110   1.8583   34.110   1.8583   34.110   1.8583   58.324   1.5957   58.324   1.5957 0.000000 0.000000 
1 1 1   26    7    1 o   32.112   1.9552   9.9441   1.2313   8.1218   1.5726   12.831   1.9794   28.457   2.7631   35.768   2.7670 -7.310993 3.910367 
1 1 1   26    7    2 o   56.098   1.1523   31.504   1.2928   31.647   1.8242   31.360   1.8324   56.226   1.6222   55.971   1.6369 0.2558670 2.304605 
1 1 1   26    7    3 o  104.981   0.9200  110.246   1.9313  112.908   2.7595  107.690   2.7040  106.223   1.2989  103.739   1.3033 2.483704 1.840029 
1 1 1   26    7    4 o   82.096   0.9924   67.462   1.6291   65.856   2.3049   69.065   2.3030   81.119   1.4207   83.073   1.3861 -1.954185 1.984851 
1 1 1   26    7    5 o   27.908   2.0114   7.8070   1.1200   7.0809   1.5582   8.5830   1.6108   26.564   2.9330   29.252   2.7534 -2.688099 4.022894 
1 1 1   26    7    6 o  190.156   1.1005  361.863   4.1843  358.039   5.8427  365.888   5.9952  189.127   1.5447  191.186   1.5679 -2.058853 2.200978 
1 1 1   26    7    7 o   25.240   2.2024   6.4685   1.0986   7.3686   1.5229   5.4921   1.5862   27.100   2.8098   23.379   3.3924 3.721310 4.404892 
1 1 1   26    7    8 o  116.458   0.9270  135.789   2.1581  132.007   3.0683  139.492   3.0359  114.851   1.3358  118.065   1.2857 -3.214470 1.853982 
1 1 1   26    7    9 o   82.753   1.0038   68.611   1.6589   67.057   2.3968   70.041   2.2984   81.850   1.4642   83.656   1.3737 -1.806290 2.007690 
1 1 1   26    7   10 o  146.103   0.9477  213.628   2.7691  213.158   3.9054  214.104   3.9268  145.942   1.3380  146.265   1.3424 -0.3230743 1.895314 
1 1 1   26    7   11 o   67.296   0.9978   45.364   1.3415   44.465   1.9329   46.200   1.8632   66.651   1.4501   67.942   1.3712 -1.291145 1.995677 
1 1 1   26    7   12 o   91.876   0.9711   84.258   1.7647   82.991   2.3212   85.993   2.7165   91.065   1.2745   92.687   1.4654 -1.621178 1.942114 
1 1 1   26    7   13 o  110.396   0.8682  121.974   1.9167  123.981   2.7075  119.957   2.7136  111.308   1.2162  109.485   1.2393 1.822845 1.736375 
1 1 1   26    7   14 o   59.853   1.0068   35.798   1.1984   35.287   1.6067   36.438   1.7993   59.376   1.3530   60.331   1.4912 -0.9554329 2.013534 
1 1 1   26    7   15 o   44.242   1.1744   19.639   1.0370   20.831   1.4553   18.409   1.4781   45.611   1.5954   42.873   1.7238 2.738701 2.348776 
1 1 1   26    7   16 o   68.205   0.8912   46.534   1.2148   45.905   1.6822   47.221   1.7562   67.724   1.2420   68.687   1.2784 -0.9623413 1.782362 
1 1 1   26    7   17 o   67.507   0.9514   45.593   1.2841   47.312   1.8387   43.957   1.7940   68.748   1.3373   66.265   1.3536 2.482887 1.902795 
1 1 1   26    7   18 o   57.490   1.0813   33.091   1.2431   33.559   1.7736   32.638   1.7430   57.890   1.5319   57.090   1.5265 0.7995377 2.162583 
1 1 1   26    7   19 o   60.167   1.0635   36.275   1.2787   35.590   1.8359   36.920   1.7820   59.613   1.5398   60.721   1.4674 -1.107643 2.127020 
1 1 1   26    7   20 o   35.564   1.5176   12.699   1.0781   12.407   1.5532   12.970   1.4977   35.167   2.2084   35.962   2.0823 -0.7954712 3.035263 
1 1 1   26    7   21 o   98.075   0.9142   96.368   1.7894   97.424   2.4608   95.182   2.6068   98.650   1.2472   97.501   1.3368 1.149529 1.828303 
1 1 1   26    7   22 o   53.916   1.1018   29.081   1.1871   30.074   1.7237   28.185   1.6372   54.789   1.5730   53.043   1.5433 1.746387 2.203665 
1 1 1   26    7   23 o  150.890   1.0890  228.022   3.2847  225.439   4.5653  230.794   4.7296  150.008   1.5217  151.772   1.5581 -1.764679 2.177913 
1 1 1   26    7   24 o   88.604   0.8924   78.586   1.5789   78.126   2.1707   79.103   2.3010   88.332   1.2287   88.876   1.2945 -0.5445328 1.784757 
1 1 1   26    7   25 o   46.335   0.9936   21.466   0.9185   20.925   1.2502   22.100   1.3541   45.705   1.3676   46.965   1.4416 -1.260406 1.987132 
1 1 1   26    7   26 o   41.963   1.0023   17.574   0.8389   16.735   1.1364   18.578   1.2436   40.869   1.3903   43.058   1.4441 -2.188507 2.004580 
1 1 1   26    7   27 o   46.087   0.9173   21.232   0.8441   20.500   1.1546   22.073   1.2373   45.237   1.2762   46.938   1.3180 -1.701527 1.834592 
1 1 1   26    7   28 o   10.679   2.6155   1.0454   0.6819   0.9904   0.9474   1.1046   0.9822   10.467   3.6615   10.891   3.7360 -0.4234056 5.231074 
1 1 1   26    7   29 o   54.272   0.7633   29.492   0.8284   29.743   1.1832   29.252   1.1601   54.497   1.0855   54.046   1.0733 0.4511490 1.526518 
1 1 1   26    7   30 o   18.277   1.7184   3.3730   0.6263   3.0632   0.8832   3.6862   0.8882   17.426   2.5343   19.129   2.3215 -1.703335 3.436862 
1 1 1   26    7   31 o   41.223   0.8299   17.027   0.6841   16.845   0.9577   17.216   0.9777   40.999   1.1679   41.448   1.1794 -0.4485474 1.659840 
1 1 1   26    7   32 o   36.294   0.9003   13.236   0.6518   12.724   0.9444   13.701   0.9008   35.618   1.3257   36.969   1.2184 -1.350346 1.800514 
1 1 1   26    7   33 o   11.460   2.3268   1.3704   0.5605   1.3746   0.7682   1.3655   0.8196   11.456   3.2198   11.464   3.3598 -0.8171082E-02 4.653584 
1 1 1   26    7   34 o   24.043   1.1313   5.8126   0.5426   5.2846   0.7598   6.3624   0.7753   22.924   1.6572   25.162   1.5406 -2.238773 2.262683 
1 1 1   26    7   35 o   41.918   0.7199   17.582   0.6027   17.021   0.8265   18.219   0.8808   41.207   1.0029   42.629   1.0331 -1.422615 1.439776 
1 1 1   26    7   36 o   26.400   0.9429   7.0041   0.4977   7.0301   0.6970   6.9770   0.7110   26.451   1.3175   26.348   1.3492 0.1030216 1.885766 
1 1 1   26    7   37 o   46.877   0.6063   22.020   0.5684   22.386   0.8092   21.663   0.7985   47.262   0.8561   46.492   0.8587 0.7699776 1.212577 
1 1 1   26    7   38 o   57.622   0.5489   33.270   0.6326   33.353   0.8937   33.187   0.8955   57.694   0.7745   57.551   0.7780 0.1436462 1.097825 
1 1 1   26    7   39 o   47.655   0.5695   22.770   0.5427   22.771   0.7741   22.768   0.7611   47.655   0.8122   47.654   0.7985 0.1213074E-02 1.138974 
1 1 1   26    7   40 o   7.5450   1.9673   0.4594   0.4047   0.1795   0.6068   0.6836   0.5430   6.7773   2.7862   8.3128   2.7782 -1.535556 3.934635 
1 1 1   26    7   41 o   32.398   0.6806   10.499   0.4398   11.569   0.6463   9.5758   0.6003   33.931   0.9523   30.866   0.9725 3.064753 1.361108 
1 1 1   26    7   42 o   9.0018   1.8038   0.8666   0.3402   0.7896   0.4789   0.9450   0.4834   8.6348   2.5783   9.3687   2.5232 -0.7338982 3.607505 
1 1 1   26    7   43 o   17.098   0.9696   2.9630   0.3308   2.9393   0.4519   2.9904   0.4855   17.032   1.3267   17.164   1.4144 -0.1319199 1.939237 
1 1 1   26    7   44 o   6.5140   1.6682   0.2303   0.3091  -0.1397   0.4078   0.7296   0.4737   4.7380   2.1125   8.2899   2.5825 -3.551878 3.336498 
1 1 1   26    7   45 o   9.8276   1.4242   1.0378   0.2707   0.9703   0.3801   1.1073   0.3856   9.4803   2.0621   10.175   1.9649 -0.6946297 2.848349 
1 1 1   26    7   46 o   35.064   0.4386   12.350   0.3074   12.826   0.4379   11.887   0.4318   35.732   0.6127   34.395   0.6276 1.336922 0.8771467 
1 1 1   26    7   47 o   17.704   0.6784   3.1931   0.2387   3.4826   0.3313   2.8804   0.3443   18.559   0.8927   16.849   1.0217 1.709366 1.356760 
1 1 1   26    7   48 o   20.761   0.6519   4.3759   0.2683   4.3143   0.4056   4.4238   0.3577   20.611   0.9840   20.910   0.8554 -0.2990570 1.303814 
1 1 1   26    7   49 o   5.7927   1.4406   0.3330   0.2080   0.3763   0.2837   0.2828   0.3058   6.0071   2.0081   5.5783   2.0661 0.4288206 2.881166 
1 1 1   26    7   50 o   7.6433   1.2534   0.6505   0.1894   0.5184   0.2690   0.7802   0.2667   6.8206   1.9017   8.4660   1.6333 -1.645343 2.506814 
1 1 1   26    7   51 o   5.2429   1.3143   0.2637   0.1873   0.0420   0.2933   0.4165   0.2434   4.3828   1.8762   6.1031   1.8411 -1.720329 2.628656 
1 1 1   26    7   52 o   11.237   0.7768   1.3254   0.1719   1.2317   0.2609   1.3973   0.2286   10.839   1.2034   11.634   0.9825 -0.7953768 1.553511 
1 1 1   26    7   53 o   4.5259   1.2234   0.1850   0.1555   0.1358   0.2366   0.2224   0.2063   4.3566   1.7581   4.6953   1.7018 -0.3387265 2.446883 
1 1 1   26    7   54 o   5.5120   1.1482   0.3523   0.1352   0.3661   0.1913   0.3384   0.1912   5.6148   1.6160   5.4092   1.6317 0.2055669 2.296487 
1 1 1   26    7   55 o   3.5586   1.0127   0.0747   0.1132   0.0038   0.1544   0.1569   0.1663   3.0820   1.3411   4.0351   1.5178 -0.9530876 2.025389 
1 1 1   26    7   56 o   5.5171   1.1126   0.3640   0.1287   0.3389   0.1771   0.3920   0.1872   5.3264   1.5620   5.7078   1.5848 -0.3813415 2.225139 
1 1 1   26    7   57 o   10.546   0.5099   1.1454   0.1068   0.9764   0.1439   1.3525   0.1593   9.6760   0.7437   11.416   0.6977 -1.740103 1.019747 
1 1 1   26    7   58 o   4.9964   0.9154   0.3027   0.0928   0.3384   0.1280   0.2630   0.1348   5.3540   1.2219   4.6389   1.3633 0.7150989 1.830768 
1 1 1   26    7   59 o   4.0818   0.9328   0.2079   0.0870   0.2202   0.1207   0.1947   0.1255   4.1991   1.3026   3.9646   1.3355 0.2345037 1.865528 
1 1 1   26    7   60 o   2.9778   0.8496   0.0746   0.0780   0.0601   0.1085   0.0902   0.1123   2.8602   1.1774   3.0953   1.2251 -0.2351129 1.699109 
1 1 1   26    7   61 f   3.5020   0.8236   0.1417   0.0700   0.1890   0.0978   0.0922   0.1001   3.9587   1.1610   3.0452   1.1685 0.9134099 1.647215 
1 1 1   26    7   62 f   4.2593   0.7407   0.2136   0.0628   0.2333   0.0884   0.1935   0.0893   4.4812   1.0104   4.0373   1.0834 0.4439116 1.481417 
1 1 1   26    7   63 f   2.9770   0.7261   0.0829   0.0593   0.1614   0.0832   0.0015   0.0846   3.7005   1.0656   2.2536   0.9866 1.446934 1.452195 
1 1 1   26    7   64 f   3.2273   0.7837   0.1110   0.0637   0.1680   0.0926   0.0598   0.0879   3.7500   1.1365   2.7047   1.0795 1.045329 1.567456 
1 1 1   26    7   65 o   3.1038   0.7291   0.0986   0.0609   0.0044   0.0907   0.1758   0.0821   2.3396   1.0229   3.8680   1.0391 -1.528413 1.458116 
1 1 1   26    7   66 o   2.3137   0.6871   0.0187   0.0557  -0.0248   0.0833   0.0536   0.0748   2.0811   0.9403   2.5463   1.0022 -0.4651885 1.374261 
1 1 1   26    7   67 o   3.3162   0.6842   0.1279   0.0511   0.0733   0.0765   0.1720   0.0688   2.7443   1.0300   3.8881   0.9011 -1.143803 1.368473 
1 1 1   26    8    0 o   34.408   1.5819   12.002   1.5262   12.002   1.5262   12.002   1.5262   34.408   2.2371   34.408   2.2371 0.000000 0.000000 
1 1 1   26    8    1 o   85.861   0.9159   73.747   1.5724   75.301   2.2508   72.265   2.1976   86.744   1.2974   84.977   1.2931 1.766800 1.831749 
1 1 1   26    8    2 o   68.926   1.1912   47.487   1.6063   47.182   2.0639   47.956   2.5580   68.655   1.5031   69.198   1.8484 -0.5430450 2.382373 
1 1 1   26    8    3 o   65.271   1.0982   42.621   1.4331   43.757   2.0605   41.556   1.9945   66.113   1.5583   64.429   1.5478 1.683479 2.196404 
1 1 1   26    8    4 o  169.152   1.0210  286.285   3.4531  282.124   4.8134  290.697   4.9565  167.888   1.4335  170.417   1.4542 -2.529480 2.041989 
1 1 1   26    8    5 o   61.749   1.0206   38.148   1.2601   37.307   1.7588   39.035   1.8062   61.051   1.4404   62.448   1.4461 -1.397404 2.041126 
1 1 1   26    8    6 o   28.205   1.8473   8.0344   1.0334   9.1132   1.4502   6.9214   1.4730   30.148   2.4051   26.261   2.8046 3.886864 3.694626 
1 1 1   26    8    7 o   19.996   2.6060   4.1493   1.0092   4.9586   1.4152   3.3117   1.4397   22.215   3.1852   17.777   4.1254 4.438616 5.211999 
1 1 1   26    8    8 o  152.127   0.9622  231.553   2.9271  235.611   4.1903  227.686   4.0906  153.428   1.3656  150.827   1.3561 2.601608 1.924487 
1 1 1   26    8    9 o  188.801   1.0796  356.807   4.0761  353.686   5.7058  360.059   5.8250  187.960   1.5178  189.643   1.5358 -1.683243 2.159275 
1 1 1   26    8   10 o   13.178   3.0076   1.5290   0.9908   0.3249   1.4152   2.6869   1.3878   10.321   4.2511   16.035   4.2557 -5.714046 6.015199 
1 1 1   26    8   11 o  107.779   0.8520  116.250   1.8365  118.076   2.6035  114.441   2.5909  108.622   1.1984  106.936   1.2114 1.686119 1.704067 
1 1 1   26    8   12 o   13.186   2.9785   1.6395   0.9683   2.5868   1.2925   0.4281   1.4617   15.719   4.0775   10.652   4.3427 5.066891 5.956909 
1 1 1   26    8   13 o  132.544   0.9232  175.836   2.4471  178.047   3.4761  173.664   3.4454  133.370   1.3032  131.718   1.3079 1.652206 1.846302 
1 1 1   26    8   14 o   50.966   1.1707   25.928   1.1911   27.515   1.7505   24.560   1.6254   52.412   1.6699   49.519   1.6411 2.892570 2.341375 
1 1 1   26    8   15 o   27.424   1.8623   7.5508   1.0203   8.0406   1.4570   7.0794   1.4293   28.299   2.5743   26.549   2.6919 1.750311 3.724689 
1 1 1   26    8   16 o   38.575   1.3638   14.908   1.0516   14.188   1.4708   15.661   1.5040   37.622   1.9547   39.529   1.9024 -1.906494 2.727688 
1 1 1   26    8   17 o   47.865   1.1282   22.950   1.0800   22.564   1.5257   23.337   1.5289   47.461   1.6073   48.269   1.5837 -0.8076210 2.256465 
1 1 1   26    8   18 o   62.370   0.9478   38.953   1.1822   39.409   1.6665   38.490   1.6772   62.738   1.3281   62.002   1.3526 0.7369194 1.895604 
1 1 1   26    8   19 o   16.867   2.7044   2.9688   0.8896   2.7296   1.2021   3.2584   1.3227   16.118   3.7888   17.615   3.8601 -1.496540 5.408867 
1 1 1   26    8   20 o   47.524   1.1608   22.609   1.1015   22.242   1.5098   23.026   1.6107   47.115   1.6023   47.933   1.6802 -0.8186226 2.321685 
1 1 1   26    8   21 o   35.661   1.3892   12.801   0.9853   13.242   1.3390   12.281   1.4550   36.339   1.8424   34.982   2.0796 1.356640 2.778372 
1 1 1   26    8   22 o  113.318   0.8975  128.606   2.0332  129.083   2.8366  128.102   2.9159  113.537   1.2492  113.100   1.2891 0.4376221 1.795047 
1 1 1   26    8   23 o  127.765   0.9758  163.774   2.4434  164.765   3.1604  162.301   3.8526  128.269   1.2319  127.260   1.5137 1.008835 1.951633 
1 1 1   26    8   24 o   14.043   2.8260   2.0580   0.8328   2.1933   1.1515   1.9095   1.2059   14.454   3.8951   13.633   4.0954 0.8208990 5.651925 
1 1 1   26    8   25 o   35.425   1.1829   12.584   0.8378   12.992   1.1955   12.189   1.1745   35.991   1.6609   34.859   1.6846 1.131172 2.365705 
1 1 1   26    8   26 o   19.912   1.8998   3.9978   0.7549   4.3609   1.0795   3.6504   1.0560   20.802   2.5948   19.022   2.7756 1.780521 3.799592 
1 1 1   26    8   27 o   34.460   1.0315   11.904   0.7106   12.378   1.0117   11.443   0.9983   35.137   1.4396   33.782   1.4776 1.354923 2.062969 
1 1 1   26    8   28 o   9.5299   2.4319   0.7278   0.6121   1.1093   0.8595   0.3351   0.8720   10.654   3.4952   8.4060   3.3822 2.247707 4.863739 
1 1 1   26    8   29 o   44.534   0.7936   19.847   0.7063   18.814   0.9817   20.956   1.0171   43.333   1.1327   45.735   1.1119 -2.402653 1.587281 
1 1 1   26    8   30 o   9.6261   2.4163   0.7703   0.5973   1.1664   0.8668   0.4120   0.8244   10.838   3.5089   8.4146   3.3228 2.422956 4.832590 
1 1 1   26    8   31 o   21.025   1.3721   4.4496   0.5735   3.8269   0.7968   5.1190   0.8262   19.491   2.0439   22.559   1.8311 -3.067904 2.744220 
1 1 1   26    8   32 o   62.633   0.6314   39.280   0.7906   38.968   1.1013   39.613   1.1357   62.377   0.8827   62.889   0.9030 -0.5123177 1.262773 
1 1 1   26    8   33 o   37.567   0.8088   14.212   0.6046   14.863   0.8266   13.463   0.8865   38.503   1.0735   36.631   1.2101 1.871387 1.617566 
1 1 1   26    8   34 o   27.198   0.9505   7.4304   0.5168   7.3677   0.7203   7.4970   0.7421   27.081   1.3298   27.315   1.3583 -0.2339916 1.900909 
1 1 1   26    8   35 o   17.246   1.4041   3.0273   0.4811   3.2523   0.6607   2.7734   0.7018   17.946   1.8407   16.546   2.1207 1.400209 2.808145 
1 1 1   26    8   36 o   27.827   0.8446   7.7751   0.4698   7.6826   0.6538   7.8739   0.6757   27.657   1.1820   27.997   1.2067 -0.3396015 1.689112 
1 1 1   26    8   37 o   8.3511   2.0192   0.6514   0.4103   0.4710   0.5735   0.8408   0.5874   7.6171   2.8277   9.0850   2.8833 -1.467900 4.038442 
1 1 1   26    8   38 o   34.900   0.6415   12.225   0.4477   12.086   0.6333   12.364   0.6331   34.701   0.9125   35.100   0.9018 -0.3986282 1.282902 
1 1 1   26    8   39 o   15.623   1.4156   2.4934   0.4260   2.4758   0.7023   2.5037   0.5358   15.538   2.2600   15.709   1.7054 -0.1717215 2.831234 
1 1 1   26    8   40 o   21.793   0.8348   4.7890   0.3637   4.6258   0.5155   4.9507   0.5131   21.420   1.2034   22.166   1.1573 -0.7462711 1.669589 
1 1 1   26    8   41 o   21.567   0.8169   4.6960   0.3514   4.6556   0.5151   4.7312   0.4806   21.473   1.1994   21.662   1.1095 -0.1885948 1.633836 
1 1 1   26    8   42 o   11.003   1.5645   1.3314   0.3298   1.5377   0.4298   1.0360   0.5142   12.255   1.7535   9.7513   2.5916 2.503471 3.129082 
1 1 1   26    8   43 o   18.792   0.7858   3.5629   0.2950   3.3626   0.4076   3.7834   0.4276   18.237   1.1175   19.347   1.1051 -1.109861 1.571660 
1 1 1   26    8   44 f   23.741   0.6160   5.6942   0.2914   5.8707   0.3994   5.4933   0.4262   24.145   0.8271   23.338   0.9132 0.8068295 1.232083 
1 1 1   26    8   45 o   16.668   0.7591   2.8131   0.2526   2.5963   0.3498   3.0493   0.3652   15.994   1.0936   17.342   1.0530 -1.348345 1.518153 
1 1 1   26    8   46 o   7.6025   1.4274   0.6330   0.2282   0.8393   0.3214   0.4232   0.3240   8.7880   1.8829   6.4171   2.1459 2.370861 2.854851 
1 1 1   26    8   47 o   4.7821   1.3917   0.1028   0.2146   0.1175   0.2985   0.0872   0.3088   4.8115   1.9622   4.7527   1.9741 0.5877829E-01 2.783371 
1 1 1   26    8   48 o   16.722   0.6190   2.8378   0.2070   2.8826   0.2915   2.7922   0.2939   16.858   0.8646   16.586   0.8860 0.2725525 1.237981 
1 1 1   26    8   49 o   23.812   0.5529   5.7731   0.2599   5.5793   0.3971   5.9184   0.3438   23.433   0.8473   24.191   0.7106 -0.7584171 1.105869 
1 1 1   26    8   50 o   6.1027   1.4508   0.3960   0.2112   0.5259   0.3154   0.2904   0.2843   6.7707   2.1068   5.4347   1.9950 1.335995 2.901547 
1 1 1   26    8   51 o   11.203   0.8445   1.3207   0.1849   1.2874   0.2918   1.3430   0.2390   11.026   1.3230   11.380   1.0499 -0.3535147 1.688982 
1 1 1   26    8   52 o   8.8503   0.9572   0.8660   0.1605   0.6660   0.2309   1.0532   0.2233   7.6862   1.5561   10.014   1.1150 -2.328078 1.914342 
1 1 1   26    8   53 o   12.429   0.5577   1.5771   0.1380   1.7433   0.2078   1.4460   0.1845   13.005   0.7988   11.853   0.7784 1.151663 1.115350 
1 1 1   26    8   54 o   19.086   0.3020   3.6783   0.1149   3.3097   0.1602   4.0697   0.1650   18.093   0.4426   20.078   0.4109 -1.985147 0.6039326 
1 1 1   26    8   55 o   11.514   0.4347   1.3508   0.0994   1.2996   0.1321   1.4178   0.1511   11.276   0.5856   11.752   0.6427 -0.4758320 0.8694302 
1 1 1   26    8   56 o   5.3852   0.8340   0.3583   0.0795   0.3949   0.0923   0.2535   0.1563   6.1526   0.7502   4.6178   1.4898 1.534784 1.667980 
1 1 1   26    8   57 o   4.4534   0.9543   0.2371   0.0956   0.1627   0.1333   0.3156   0.1371   3.8031   1.3692   5.1038   1.3297 -1.300690 1.908639 
1 1 1   26    8   58 o   4.0339   0.9245   0.1994   0.0879   0.2566   0.1233   0.1404   0.1253   4.5349   1.2949   3.5329   1.3199 1.001998 1.848995 
1 1 1   26    8   59 o   7.4088   0.5021   0.5833   0.0744   0.5791   0.1032   0.5878   0.1072   7.3881   0.6987   7.4296   0.7213 -0.4158688E-01 1.004208 
1 1 1   26    8   60 o   5.9126   0.5947   0.3812   0.0697   0.3247   0.0977   0.4398   0.0995   5.4310   0.8995   6.3942   0.7783 -0.9631515 1.189477 
1 1 1   26    8   61 o   3.1405   0.8104   0.1063   0.0663   0.1034   0.0932   0.1093   0.0942   3.1116   1.1426   3.1695   1.1497 -0.5792236E-01 1.620857 
1 1 1   26    8   62 o   2.4651   0.7354   0.0273   0.0622   0.0137   0.0874   0.0413   0.0886   2.3624   1.0182   2.5678   1.0614 -0.2053974 1.470827 
1 1 1   26    8   63 f   2.5729   0.7213   0.0440   0.0586   0.0923   0.0809  -0.0095   0.0851   2.9547   1.0661   2.1911   0.9718 0.7636359 1.442512 
1 1 1   26    8   64 o   3.0248   0.7259   0.1015   0.0525   0.1057   0.0723   0.0967   0.0762   3.0694   1.0139   2.9802   1.0390 0.8924508E-01 1.451717 
1 1 1   26    8   65 o   3.2331   0.6396   0.1143   0.0483   0.1900   0.0685   0.0395   0.0680   4.1094   0.8609   2.3567   0.9461 1.752780 1.279180 
1 1 1   26    8   66 o   3.2606   0.6282   0.1211   0.0421   0.1273   0.0573   0.1139   0.0620   3.3558   0.8525   3.1654   0.9229 0.1904531 1.256340 
1 1 1   26    8   67 o   2.3001   0.6088   0.0449   0.0389   0.0692   0.0549   0.0203   0.0552   2.5699   0.8827   2.0303   0.8385 0.5395215 1.217533 
1 1 1   26    9    0 o  185.673   1.0648  345.015   5.5911  345.015   5.5911  345.015   5.5911  185.673   1.5058  185.673   1.5058 0.000000 0.000000 
1 1 1   26    9    1 o  144.604   0.9609  209.395   2.7762  211.541   3.8522  207.076   4.0043  145.379   1.3249  143.829   1.3920 1.549332 1.921751 
1 1 1   26    9    2 o   82.894   0.9147   68.814   1.5107   69.261   2.0529   68.287   2.2310   83.190   1.2338   82.597   1.3506 0.5935287 1.829306 
1 1 1   26    9    3 o  112.898   0.8700  127.522   1.9642  125.664   2.7456  129.470   2.8110  112.056   1.2251  113.740   1.2357 -1.683632 1.740093 
1 1 1   26    9    4 o   80.562   0.8852   64.955   1.4263   64.681   2.0111   65.232   2.0232   80.391   1.2508   80.733   1.2530 -0.3421707 1.770487 
1 1 1   26    9    5 o   75.438   0.9037   56.962   1.3631   58.455   1.9314   55.482   1.9240   76.423   1.2637   74.453   1.2921 1.970192 1.807313 
1 1 1   26    9    6 o   24.026   2.0483   5.8015   0.9810   5.2035   1.3723   6.4266   1.4030   22.755   3.0153   25.298   2.7730 -2.542906 4.096552 
1 1 1   26    9    7 o   72.602   1.0297   52.713   1.4941   54.430   2.1608   51.140   2.0683   73.733   1.4653   71.470   1.4470 2.262260 2.059304 
1 1 1   26    9    8 o   89.860   0.9351   80.835   1.6804   82.114   2.3760   79.556   2.3770   90.572   1.3117   89.149   1.3332 1.423439 1.870246 
1 1 1   26    9    9 o   15.788   3.0958   2.5563   1.0150   3.0924   1.5090   2.1133   1.3717   17.161   4.3809   14.415   4.3755 2.745804 6.191700 
1 1 1   26    9   10 o   27.337   1.7899   7.5056   0.9760   6.8093   1.3679   8.2277   1.3929   26.041   2.6265   28.633   2.4324 -2.592260 3.579780 
1 1 1   26    9   11 o   23.412   2.0441   5.5157   0.9559   5.2418   1.3600   5.7830   1.3438   22.833   2.9780   23.990   2.8007 -1.157257 4.088103 
1 1 1   26    9   12 o   97.740   1.0025   95.897   1.9492   98.275   2.6434   93.063   2.8858   99.078   1.3340   96.401   1.4968 2.677025 2.004964 
1 1 1   26    9   13 o   93.795   1.0159   88.103   1.9056   86.852   2.7000   89.344   2.6898   93.131   1.4496   94.460   1.4238 -1.328728 2.031881 
1 1 1   26    9   14 o   75.573   0.9420   57.144   1.4232   58.558   2.0474   55.821   1.9798   76.477   1.3386   74.669   1.3257 1.808014 1.883956 
1 1 1   26    9   15 o   29.515   1.7475   8.5725   1.0209   7.2664   1.3417   10.369   1.5734   26.898   2.4941   32.133   2.4483 -5.235302 3.494913 
1 1 1   26    9   16 o   18.568   2.6242   3.6247   0.9459   4.0939   1.2671   3.0344   1.4215   20.160   3.1426   16.976   4.2035 3.184555 5.248340 
1 1 1   26    9   17 o   54.202   1.0508   29.484   1.1240   29.777   1.4784   29.082   1.7303   54.530   1.3556   53.874   1.6059 0.6558685 2.101510 
1 1 1   26    9   18 o   21.518   2.0939   4.6379   0.8931   4.4825   1.1779   4.8480   1.3696   21.105   2.7906   21.931   3.1225 -0.8262539 4.187781 
1 1 1   26    9   19 o   79.581   0.8306   63.376   1.3190   62.970   1.8025   63.843   1.9353   79.310   1.1364   79.851   1.2118 -0.5413132 1.661272 
1 1 1   26    9   20 o  101.891   0.7625  103.901   1.5534  102.917   2.1658  104.942   2.2292  101.395   1.0680  102.386   1.0886 -0.9906082 1.525011 
1 1 1   26    9   21 o   20.749   1.7490   4.3243   0.7230   3.8243   1.0013   4.8691   1.0452   19.493   2.5684   22.005   2.3748 -2.512230 3.498032 
1 1 1   26    9   22 o   56.172   0.8304   31.553   0.9320   32.581   1.3560   30.632   1.2831   57.038   1.1886   55.307   1.1600 1.730900 1.660849 
1 1 1   26    9   23 o   14.840   2.4654   2.3239   0.7210   2.0894   1.0216   2.5565   1.0175   14.086   3.6100   15.594   3.3586 -1.508826 4.930769 
1 1 1   26    9   24 o   31.724   1.1854   10.111   0.7496   11.143   1.0662   9.1030   1.0541   33.331   1.5994   30.117   1.7499 3.213427 2.370733 
1 1 1   26    9   25 o   61.978   0.7620   38.466   0.9445   38.136   1.3314   38.801   1.3401   61.710   1.0788   62.246   1.0765 -0.5352898 1.524002 
1 1 1   26    9   26 o   39.152   1.0310   15.375   0.8057   14.148   1.1291   16.648   1.1501   37.556   1.5032   40.747   1.4113 -3.191093 2.061912 
1 1 1   26    9   27 o   42.206   0.9385   17.857   0.7914   18.985   1.1302   16.771   1.1085   43.516   1.2986   40.896   1.3553 2.619915 1.876969 
1 1 1   26    9   28 f   78.613   0.7138   61.890   1.1220   61.384   1.5654   62.425   1.6090   78.284   0.9998   78.942   1.0191 -0.6581573 1.427654 
1 1 1   26    9   29 o   46.893   0.7478   22.014   0.7010   21.063   0.9772   23.023   1.0061   45.849   1.0657   47.936   1.0495 -2.087528 1.495688 
1 1 1   26    9   30 o   8.7265   2.2695   0.5254   0.5523   1.0271   0.7813   0.0242   0.7809   10.200   3.3323   7.2528   3.0818 2.947522 4.538920 
1 1 1   26    9   31 o   43.260   0.7578   18.723   0.6543   19.325   0.9623   18.207   0.8923   43.903   1.0960   42.618   1.0468 1.284214 1.515556 
1 1 1   26    9   32 o   10.879   2.1865   1.2450   0.4986   1.3152   0.6899   1.1684   0.7213   11.154   3.0189   10.605   3.1638 0.5489645 4.373038 
1 1 1   26    9   33 o   25.929   0.9807   6.7716   0.5076   7.0808   0.7085   6.4454   0.7277   26.544   1.3346   25.314   1.4374 1.229126 1.961418 
1 1 1   26    9   34 f   32.861   0.8007   10.872   0.5231   11.156   0.7075   10.530   0.7769   33.343   1.0610   32.380   1.1996 0.9635468 1.601483 
1 1 1   26    9   35 o   28.347   0.8173   8.0794   0.4627   8.2533   0.6415   7.8909   0.6679   28.669   1.1189   28.025   1.1916 0.6443005 1.634581 
1 1 1   26    9   36 o   20.485   1.0249   4.2345   0.4196   4.3332   0.5867   4.1313   0.6003   20.734   1.4149   20.237   1.4832 0.4967232 2.049850 
1 1 1   26    9   37 o   23.002   0.8626   5.3232   0.3966   5.1908   0.5497   5.4669   0.5728   22.705   1.2105   23.299   1.2292 -0.5936832 1.725186 
1 1 1   26    9   38 o   12.467   1.4375   1.5881   0.3584   1.5744   0.5069   1.6017   0.5069   12.413   2.0417   12.522   2.0240 -0.1094046 2.874968 
1 1 1   26    9   39 f   7.4406   1.8378   0.5176   0.3388   0.4143   0.4764   0.6234   0.4819   6.9935   2.5811   7.8877   2.6170 -0.8941865 3.675693 
1 1 1   26    9   40 o   21.817   0.7536   4.7962   0.3287   4.7025   0.4580   4.8958   0.4721   21.599   1.0603   22.036   1.0712 -0.4374981 1.507194 
1 1 1   26    9   41 o   21.631   0.7258   4.7164   0.3139   4.6287   0.4371   4.8097   0.4511   21.424   1.0200   21.837   1.0328 -0.4125004 1.451568 
1 1 1   26    9   42 o   14.183   1.0128   2.0836   0.2816   2.4802   0.3915   1.6582   0.4054   15.637   1.2519   12.730   1.5924 2.906944 2.025569 
1 1 1   26    9   43 o   10.525   1.2498   1.1598   0.2576   1.0996   0.3593   1.2235   0.3696   10.159   1.8355   10.892   1.6966 -0.7329254 2.499505 
1 1 1   26    9   44 o   9.4563   1.2949   0.9717   0.2371   1.2277   0.3305   0.7001   0.3404   10.919   1.5136   7.9940   2.1014 2.924620 2.589731 
1 1 1   26    9   45 o   16.388   0.7286   2.7640   0.2354   3.0599   0.3195   2.4126   0.3482   17.386   0.9188   15.389   1.1312 1.996412 1.457291 
1 1 1   26    9   46 o   4.4292   1.3296   0.0035   0.2104  -0.1391   0.2924   0.1564   0.3028   3.8613   1.7522   4.9971   2.0004 -1.135771 2.659230 
1 1 1   26    9   47 o   15.617   0.6597   2.4800   0.2057   2.4740   0.2829   2.4867   0.2997   15.604   0.9065   15.629   0.9586 -0.2520657E-01 1.319341 
1 1 1   26    9   48 o   10.273   0.9807   1.1073   0.2005   1.0195   0.2897   1.1880   0.2777   9.8530   1.4699   10.692   1.2986 -0.8393412 1.961390 
1 1 1   26    9   49 o   10.247   0.8722   1.0958   0.1775   1.0892   0.2377   1.1042   0.2670   10.237   1.1610   10.257   1.3018 -0.1996422E-01 1.744332 
1 1 1   26    9   50 o   6.0087   1.3444   0.4060   0.1846   0.5096   0.2630   0.3054   0.2592   6.6318   1.8904   5.3855   1.9121 1.246338 2.688759 
1 1 1   26    9   51 o   26.241   0.4115   6.9809   0.2127   6.9848   0.3307   6.9782   0.2777   26.216   0.6307   26.266   0.5287 -0.5045128E-01 0.8230329 
1 1 1   26    9   52 o   8.5154   0.8586   0.7682   0.1431   0.8214   0.2298   0.7345   0.1829   8.7016   1.3203   8.3292   1.0980 0.3724375 1.717208 
1 1 1   26    9   53 o   3.8365   1.0729   0.1202   0.1215   0.1332   0.1770   0.1085   0.1671   3.9361   1.5444   3.7369   1.4896 0.1992111 2.145725 
1 1 1   26    9   54 o   10.578   0.5946   1.1973   0.1183   1.0802   0.1989   1.2613   0.1471   10.082   0.9866   11.074   0.6641 -0.9925976 1.189247 
1 1 1   26    9   55 o   11.436   0.3484   1.2841   0.0759   1.1837   0.0926   1.4899   0.1326   10.804   0.4285   12.067   0.5494 -1.263450 0.6967915 
1 1 1   26    9   56 o   6.0548   0.5677   0.3631   0.0662   0.2953   0.0812   0.4970   0.1141   5.2862   0.7680   6.8233   0.8363 -1.537142 1.135437 
1 1 1   26    9   57 f   7.9945   0.5922   0.6975   0.0936   0.7334   0.1261   0.6532   0.1399   8.2798   0.7614   7.7091   0.9072 0.5706739 1.184350 
1 1 1   26    9   58 o   4.5405   0.8628   0.2542   0.0814   0.2003   0.1156   0.3070   0.1146   4.0235   1.2796   5.0575   1.1576 -1.033913 1.725508 
1 1 1   26    9   59 o   4.3488   0.8207   0.2273   0.0748   0.3000   0.1082   0.1606   0.1036   5.0333   1.1051   3.6642   1.2136 1.369069 1.641306 
1 1 1   26    9   60 o   6.8772   0.4667   0.5003   0.0637   0.4345   0.0899   0.5667   0.0904   6.3974   0.7028   7.3569   0.6143 -0.9594350 0.9334520 
1 1 1   26    9   61 o   2.3540   0.7351  -0.0076   0.0691   0.0244   0.0960  -0.0420   0.0994   2.5194   1.0759   2.1887   1.0018 0.3306713 1.470106 
1 1 1   26    9   62 o   3.0040   0.7786   0.0931   0.0616   0.0729   0.0845   0.1160   0.0901   2.7900   1.0727   3.2180   1.1289 -0.4280241 1.557228 
1 1 1   26    9   63 o   2.2500   0.6779   0.0012   0.0563  -0.0514   0.0786   0.0565   0.0807   1.8790   0.8721   2.6209   1.0380 -0.7419508 1.355732 
1 1 1   26    9   64 o   3.7873   0.6245   0.1632   0.0465   0.1709   0.0640   0.1546   0.0675   3.8999   0.8448   3.6747   0.9200 0.2252374 1.249014 
1 1 1   26    9   65 o   1.8437   0.5833  -0.0368   0.0470  -0.0938   0.0661   0.0216   0.0668   1.4998   0.7249   2.1875   0.9141 -0.6876781 1.166650 
1 1 1   26    9   66 o   2.0162   0.5934   0.0130   0.0410  -0.0175   0.0600   0.0397   0.0562   1.7972   0.8056   2.2352   0.8716 -0.4380103 1.186882 
1 1 1   26   10    0 o   6.4774   2.9968  -0.0740   1.3096  -0.0740   1.3096  -0.0740   1.3096   6.4774   4.2381   6.4774   4.2381 0.000000 0.000000 
1 1 1   26   10    1 o   95.463   0.8590   91.233   1.6391   91.813   2.2847   90.619   2.3530   95.777   1.1927   95.149   1.2365 0.6279755 1.717977 
1 1 1   26   10    2 o   83.768   0.8638   70.239   1.4470   70.891   2.0416   69.581   2.0513   84.159   1.2130   83.377   1.2301 0.7818832 1.727558 
1 1 1   26   10    3 o  121.547   0.9952  147.624   2.4016  145.567   3.1978  150.285   3.6372  120.586   1.3259  122.508   1.4845 -1.921844 1.990426 
1 1 1   26   10    4 o   83.981   0.9011   70.614   1.5130   69.851   2.1589   71.351   2.1212   83.533   1.2922   84.428   1.2562 -0.8949280 1.802184 
1 1 1   26   10    5 o  123.933   0.9251  153.473   2.2882  158.000   3.3647  149.577   3.1211  125.627   1.3391  122.239   1.2766 3.388161 1.850167 
1 1 1   26   10    6 o   71.997   0.9254   51.902   1.3323   50.729   1.8868   53.068   1.8814   71.185   1.3253   72.809   1.2920 -1.624313 1.850853 
1 1 1   26   10    7 o  134.077   0.9513  179.813   2.5480  183.149   3.7084  176.830   3.5067  135.251   1.3710  132.902   1.3193 2.347961 1.902638 
1 1 1   26   10    8 o   76.393   0.9543   58.505   1.4559   56.610   2.0943   60.278   2.0255   75.191   1.3926   77.595   1.3051 -2.404266 1.908619 
1 1 1   26   10    9 o   63.574   1.0434   40.476   1.3264   40.499   1.8590   40.453   1.8931   63.593   1.4616   63.555   1.4893 0.3781891E-01 2.086738 
1 1 1   26   10   10 o   36.607   1.5008   13.321   1.0904   12.522   1.4393   14.396   1.6705   35.336   2.0366   37.878   2.2051 -2.542385 3.001686 
1 1 1   26   10   11 o   80.181   0.9637   64.498   1.5405   66.165   2.1136   62.608   2.2501   81.293   1.3000   79.068   1.4229 2.224930 1.927321 
1 1 1   26   10   12 o  139.626   1.2291  195.855   3.2417  196.817   3.9829  193.967   5.5795  140.187   1.4206  139.065   2.0061 1.121643 2.458121 
1 1 1   26   10   13 o  146.560   1.0299  215.126   3.0145  214.732   4.1527  215.565   4.3829  146.424   1.4180  146.696   1.4939 -0.2713013 2.059726 
1 1 1   26   10   14 o   89.257   0.8949   79.825   1.5909   80.396   2.1584   79.146   2.3541   89.612   1.2043   88.901   1.3240 0.7102432 1.789765 
1 1 1   26   10   15 o   24.808   1.7704   6.1672   0.8760   5.9385   1.1878   6.4400   1.2973   24.308   2.4432   25.308   2.5630 -0.9994411 3.540894 
1 1 1   26   10   16 o   48.885   0.9588   23.895   0.9366   22.679   1.2954   25.227   1.3559   47.584   1.3611   50.186   1.3509 -2.602596 1.917689 
1 1 1   26   10   17 o   60.249   0.8244   36.349   0.9932   37.194   1.4054   35.505   1.4038   60.950   1.1529   59.548   1.1787 1.402042 1.648833 
1 1 1   26   10   18 o   54.659   0.8322   29.862   0.9088   28.819   1.2493   31.035   1.3243   53.647   1.1644   55.671   1.1894 -2.023376 1.664488 
1 1 1   26   10   19 o   26.516   1.4039   7.0744   0.7429   7.4286   1.0364   6.7002   1.0655   27.204   1.9049   25.828   2.0628 1.376451 2.807787 
1 1 1   26   10   20 o   75.789   0.7325   57.507   1.1102   58.869   1.5746   56.160   1.5656   76.682   1.0267   74.896   1.0452 1.786568 1.465088 
1 1 1   26   10   21 o   44.863   0.9068   20.163   0.8135   20.054   1.1391   20.277   1.1622   44.740   1.2730   44.987   1.2918 -0.2469406 1.813638 
1 1 1   26   10   22 o   69.034   0.7246   47.723   1.0002   48.136   1.4073   47.301   1.4219   69.337   1.0148   68.731   1.0344 0.6057358 1.449102 
1 1 1   26   10   23 f   17.160   2.0029   3.0792   0.6578   3.6094   0.9060   2.4882   0.9565   18.929   2.3931   15.390   3.2124 3.538923 4.005834 
1 1 1   26   10   24 o   45.309   0.8391   20.598   0.7593   21.393   1.0611   19.763   1.0871   46.210   1.1481   44.408   1.2239 1.801792 1.678140 
1 1 1   26   10   25 o   74.653   0.7276   55.784   1.0837   56.356   1.5924   55.291   1.4790   75.005   1.0616   74.301   0.9952 0.7043991 1.455135 
1 1 1   26   10   26 o   54.772   0.7476   30.038   0.8184   28.505   1.1437   31.646   1.1716   53.339   1.0721   56.204   1.0422 -2.864758 1.495211 
1 1 1   26   10   27 o   24.806   1.2648   6.1915   0.6235   5.3015   0.8674   7.1427   0.8967   22.953   1.8895   26.660   1.6818 -3.706625 2.529596 
1 1 1   26   10   28 o   54.830   0.7125   30.193   0.7754   30.730   1.0398   29.520   1.1638   55.388   0.9387   54.273   1.0722 1.114597 1.425034 
1 1 1   26   10   29 o   17.294   1.8434   3.0859   0.6174   3.5818   0.8807   2.6068   0.8658   18.814   2.3405   15.774   2.8487 3.040827 3.686878 
1 1 1   26   10   30 o   40.208   0.8319   16.230   0.6685   16.938   0.9452   15.521   0.9455   41.088   1.1502   39.327   1.2021 1.761517 1.663721 
1 1 1   26   10   31 f   8.2483   2.3231   0.3718   0.5576   0.4944   0.9200   0.3006   0.7011   8.9083   3.5127   7.5882   3.0412 1.320015 4.646273 
1 1 1   26   10   32 o   34.362   0.7606   11.839   0.5225   11.506   0.7270   12.195   0.7516   33.863   1.0734   34.861   1.0780 -0.9981155 1.521292 
1 1 1   26   10   33 f   37.965   0.7197   14.462   0.5463   14.826   0.7749   14.102   0.7705   38.442   1.0078   37.488   1.0276 0.9534149 1.439348 
1 1 1   26   10   34 o   22.638   0.9824   5.0997   0.4418   4.3882   0.5914   5.9977   0.6644   20.870   1.4170   24.406   1.3612 -3.535872 1.964869 
1 1 1   26   10   35 o   30.374   0.7261   9.2923   0.4398   10.033   0.6188   8.5364   0.6253   31.607   0.9789   29.142   1.0728 2.464495 1.452296 
1 1 1   26   10   36 o   38.906   0.5796   15.200   0.4506   15.595   0.6298   14.786   0.6449   39.428   0.7987   38.385   0.8401 1.042820 1.159141 
1 1 1   26   10   37 o   16.723   1.0565   2.8402   0.3523   3.0033   0.4896   2.6651   0.5072   17.232   1.4205   16.213   1.5642 1.018824 2.112985 
1 1 1   26   10   38 o   7.8965   1.8926   0.6194   0.3721   0.2537   0.6107   0.8353   0.4693   6.9580   2.8177   8.8349   2.5274 -1.876872 3.785138 
1 1 1   26   10   39 o   36.297   0.5162   13.227   0.3743   13.195   0.5168   13.262   0.5429   36.254   0.7128   36.340   0.7470 -0.8601379E-01 1.032481 
1 1 1   26   10   40 o   8.9928   1.6019   0.8744   0.2879   0.8355   0.3972   0.9175   0.4180   8.7866   2.2504   9.1991   2.2805 -0.4124584 3.203895 
1 1 1   26   10   41 o   12.397   1.2956   1.6696   0.2975   1.8879   0.3854   1.3476   0.4681   13.608   1.4161   11.186   2.1700 2.421285 2.591175 
1 1 1   26   10   42 o   18.368   0.7175   3.4132   0.2635   3.4724   0.3772   3.3569   0.3683   18.522   1.0183   18.213   1.0110 0.3090878 1.434928 
1 1 1   26   10   43 o   10.418   1.1175   1.1237   0.2320   1.1447   0.3168   1.0995   0.3406   10.539   1.5031   10.296   1.6540 0.2426720 2.234953 
1 1 1   26   10   44 o   6.2560   1.4014   0.3806   0.2219   0.6583   0.3036   0.0623   0.3250   7.7442   1.9582   4.7679   2.0053 2.976242 2.802788 
1 1 1   26   10   45 o   10.533   1.1149   1.2139   0.2194   1.4188   0.2918   0.9473   0.3328   11.751   1.2414   9.3144   1.8523 2.436988 2.229840 
1 1 1   26   10   46 f   8.4742   1.1985   0.7833   0.1981   0.8770   0.2696   0.6733   0.2922   9.1664   1.4704   7.7821   1.8929 1.384345 2.396931 
1 1 1   26   10   47 o   15.473   0.6370   2.4731   0.1938   2.6630   0.2585   2.2292   0.2930   16.193   0.7983   14.753   0.9929 1.439572 1.274016 
1 1 1   26   10   48 o   7.1365   1.2170   0.5716   0.1716   0.5260   0.2332   0.6253   0.2533   6.8282   1.7098   7.4447   1.7323 -0.6165071 2.434032 
1 1 1   26   10   49 o   15.572   0.5083   2.4851   0.1564   2.5864   0.2083   2.3543   0.2368   15.963   0.6523   15.182   0.7797 0.7813015 1.016621 
1 1 1   26   10   50 o   5.2905   1.2241   0.3126   0.1482   0.2916   0.1973   0.3397   0.2244   5.1153   1.6746   5.4658   1.7860 -0.3504739 2.448290 
1 1 1   26   10   51 o   13.863   0.5215   1.9723   0.1445   2.0255   0.2079   1.9226   0.2011   14.042   0.7402   13.683   0.7348 0.3586712 1.042995 
1 1 1   26   10   52 o   4.7238   1.1610   0.2508   0.1346   0.2292   0.1992   0.2689   0.1827   4.6056   1.6719   4.8420   1.6113 -0.2364144 2.322019 
1 1 1   26   10   53 o   6.0881   0.9925   0.4237   0.1161   0.4709   0.1876   0.3944   0.1477   6.3031   1.5065   5.8731   1.2926 0.4299359 1.985075 
1 1 1   26   10   54 o   5.1214   0.8707   0.3018   0.0905   0.2012   0.1246   0.4137   0.1315   4.1765   1.3284   6.0664   1.1261 -1.889855 1.741466 
1 1 1   26   10   55 o   9.7151   0.3419   0.8456   0.0519   0.7817   0.0568   1.1708   0.1282   8.7968   0.3229   10.633   0.6026 -1.836698 0.6837016 
1 1 1   26   10   56 o   9.7140   0.4214   0.9976   0.0806   0.8459   0.1177   1.1318   0.1107   8.9657   0.6562   10.462   0.5289 -1.496724 0.8428463 
1 1 1   26   10   57 o   5.9792   0.5057   0.3340   0.0326   0.3257   0.0338   0.4407   0.1214   5.6758   0.2977   6.2825   0.9665 -0.6066990 1.011341 
1 1 1   26   10   58 o   6.2040   0.6041   0.4199   0.0749   0.4116   0.1058   0.4284   0.1062   6.1375   0.8617   6.2705   0.8469 -0.1329727 1.208235 
1 1 1   26   10   59 o   2.8036   0.8071   0.0459   0.0749  -0.0202   0.1054   0.1133   0.1064   2.3590   1.0620   3.2482   1.2156 -0.8892426 1.614188 
1 1 1   26   10   60 o   6.1685   0.4899   0.4034   0.0603   0.4054   0.0832   0.4011   0.0877   6.1958   0.6710   6.1412   0.7139 0.5454445E-01 0.9797762 
1 1 1   26   10   61 o   2.2732   0.7088  -0.0051   0.0632   0.0146   0.0902  -0.0240   0.0884   2.3981   1.0341   2.1483   0.9697 0.2498071 1.417608 
1 1 1   26   10   62 o   4.1349   0.6054   0.1915   0.0484   0.1781   0.0667   0.2064   0.0704   3.9742   0.8628   4.2956   0.8495 -0.3214025 1.210816 
1 1 1   26   10   63 o   2.0712   0.6306   0.0054   0.0477   0.0195   0.0666  -0.0094   0.0682   2.1678   0.9096   1.9747   0.8737 0.1930600 1.261282 
1 1 1   26   10   64 o   2.3733   0.6349   0.0482   0.0422   0.0272   0.0596   0.0693   0.0598   2.1495   0.8766   2.5972   0.9187 -0.4477060 1.269817 
1 1 1   26   10   65 o   2.3495   0.6112   0.0509   0.0382   0.0361   0.0534   0.0664   0.0546   2.1665   0.8488   2.5324   0.8796 -0.3659167 1.222313 
1 1 1   26   11    0 o   72.612   1.1939   52.864   2.4490   52.864   2.4490   52.864   2.4490   72.612   1.6884   72.612   1.6884 0.000000 0.000000 
1 1 1   26   11    1 o   80.068   0.9583   64.190   1.5346   65.003   2.1788   63.389   2.1618   80.572   1.3521   79.564   1.3585 1.007111 1.916672 
1 1 1   26   11    2 o   93.207   0.9453   86.978   1.7621   87.918   2.5075   86.062   2.4768   93.704   1.3380   92.710   1.3358 0.9943314 1.890624 
1 1 1   26   11    3 o   62.306   1.0039   38.875   1.2509   38.310   1.7622   39.450   1.7758   61.849   1.4246   62.763   1.4147 -0.9139366 2.007726 
1 1 1   26   11    4 o   63.056   1.0367   39.876   1.3023   40.455   1.7725   39.196   1.9197   63.559   1.3944   62.553   1.5345 1.006317 2.073368 
1 1 1   26   11    5 o   81.446   0.9484   66.484   1.5413   67.368   2.1163   65.484   2.2492   82.027   1.2900   80.864   1.3907 1.163139 1.896853 
1 1 1   26   11    6 o   99.824   0.8909   99.767   1.7770   99.732   2.4589   99.805   2.5709   99.809   1.2318   99.840   1.2875 -0.3111267E-01 1.781848 
1 1 1   26   11    7 o   17.193   2.9990   3.1032   1.0176   3.0396   1.3443   3.1885   1.5572   16.993   4.0145   17.393   4.4565 -0.4001045 5.998078 
1 1 1   26   11    8 o   54.981   1.1318   30.398   1.2388   31.669   1.6951   28.941   1.8148   56.225   1.5074   53.737   1.6886 2.488457 2.263580 
1 1 1   26   11    9 o  112.817   1.0048  127.449   2.2631  128.074   3.3063  126.898   3.1042  113.072   1.4620  112.562   1.3789 0.5096588 2.009690 
1 1 1   26   11   10 o   34.204   1.4024   11.579   0.9527   10.073   1.2684   13.529   1.4430   31.685   2.0016   36.722   1.9648 -5.036875 2.804732 
1 1 1   26   11   11 o   65.325   0.8906   42.691   1.1544   42.414   1.5361   43.051   1.7497   65.087   1.1800   65.563   1.3343 -0.4759598 1.781280 
1 1 1   26   11   12 o   70.263   0.8752   49.480   1.2265   50.044   1.6787   48.834   1.7963   70.697   1.1873   69.830   1.2862 0.8678589 1.750382 
1 1 1   26   11   13 o   92.554   0.7864   85.782   1.4550   86.587   2.0332   84.937   2.0831   93.001   1.0931   92.107   1.1308 0.8937073 1.572763 
1 1 1   26   11   14 o   27.557   1.4336   7.6734   0.7822   8.9228   1.1070   6.4273   1.1055   29.821   1.8560   25.294   2.1854 4.527603 2.867158 
1 1 1   26   11   15 o   54.420   0.8437   29.640   0.9180   28.931   1.2782   30.395   1.3191   53.749   1.1891   55.092   1.1972 -1.343330 1.687376 
1 1 1   26   11   16 o   90.209   0.7355   81.461   1.3269   82.838   1.8873   80.115   1.8659   90.963   1.0374   89.455   1.0429 1.508011 1.470995 
1 1 1   26   11   17 o   46.925   0.8893   22.073   0.8340   22.583   1.1665   21.540   1.1928   47.482   1.2284   46.368   1.2862 1.113800 1.778558 
1 1 1   26   11   18 o   78.289   0.7206   61.332   1.1277   60.308   1.5669   62.433   1.6244   77.613   1.0095   78.966   1.0285 -1.353485 1.441131 
1 1 1   26   11   19 f   44.017   0.8918   19.409   0.7843   19.344   1.0841   19.480   1.1359   43.942   1.2336   44.092   1.2881 -0.1502876 1.783540 
1 1 1   26   11   20 o   74.264   0.7147   55.230   1.0614   55.783   1.4931   54.665   1.5091   74.641   1.0002   73.887   1.0212 0.7538605 1.429460 
1 1 1   26   11   21 o   83.503   0.6968   69.827   1.1634   70.274   1.6345   69.368   1.6564   83.775   0.9755   83.231   0.9951 0.5442963 1.393503 
1 1 1   26   11   22 o   54.543   1.0131   30.251   1.0806   32.094   1.4146   27.668   1.6744   56.585   1.2499   52.501   1.5947 4.084785 2.026136 
1 1 1   26   11   23 o   31.554   1.0489   9.9701   0.6612   9.5388   0.9088   10.455   0.9637   30.831   1.4738   32.276   1.4928 -1.445076 2.097771 
1 1 1   26   11   24 o   64.221   0.6738   41.300   0.8652   40.998   1.2079   41.619   1.2397   63.981   0.9440   64.462   0.9616 -0.4811783 1.347505 
1 1 1   26   11   25 f   17.570   1.6537   3.1081   0.5789   2.7442   0.7969   3.5144   0.8423   16.479   2.4180   18.662   2.2567 -2.182230 3.307455 
1 1 1   26   11   26 o   40.619   0.7940   16.550   0.6441   16.738   0.8904   16.343   0.9329   40.865   1.0895   40.374   1.1553 0.4909248 1.588021 
1 1 1   26   11   27 o   50.728   0.7130   25.790   0.7234   25.691   1.0200   25.891   1.0261   50.629   1.0073   50.826   1.0094 -0.1963692 1.426081 
1 1 1   26   11   28 o   26.670   1.0735   7.1468   0.5707   7.9853   0.8224   6.3681   0.7925   28.183   1.4590   25.157   1.5752 3.026196 2.147094 
1 1 1   26   11   29 o   35.938   0.8161   12.961   0.5865   12.641   0.8246   13.289   0.8344   35.488   1.1617   36.388   1.1466 -0.8999519 1.632273 
1 1 1   26   11   30 o   34.559   0.7981   11.949   0.5498   11.532   0.7431   12.454   0.8174   33.899   1.0960   35.219   1.1605 -1.320629 1.596234 
1 1 1   26   11   31 o   7.8591   2.2071   0.3603   0.5167   0.3384   0.7511   0.3799   0.7120   7.8759   3.1514   7.8424   3.0908 0.3345346E-01 4.414162 
1 1 1   26   11   32 o   37.963   0.7542   14.474   0.5721   14.402   0.8255   14.541   0.7936   37.868   1.0899   38.057   1.0426 -0.1885567 1.508300 
1 1 1   26   11   33 o   40.757   0.6847   16.678   0.5581   16.489   0.7862   16.871   0.7925   40.523   0.9700   40.991   0.9666 -0.4675179 1.369431 
1 1 1   26   11   34 o   24.967   0.8428   6.2870   0.4192   6.4034   0.5715   6.1513   0.6167   25.226   1.1328   24.708   1.2481 0.5181217 1.685517 
1 1 1   26   11   35 o   18.088   1.0648   3.3735   0.3776   3.7718   0.5078   2.8807   0.5648   19.331   1.3134   16.844   1.6765 2.486391 2.129665 
1 1 1   26   11   36 o   15.989   1.0680   2.6159   0.3384   2.8576   0.4639   2.3410   0.4947   16.804   1.3803   15.174   1.6302 1.629873 2.136008 
1 1 1   26   11   37 o   6.8342   1.8683   0.3431   0.3635   0.1643   0.5903   0.4523   0.4614   6.5972   2.7340   7.0711   2.5469 -0.4738941 3.736526 
1 1 1   26   11   38 o   14.555   1.0372   2.1676   0.2999   2.2924   0.4092   2.0228   0.4408   15.028   1.3616   14.083   1.5650 0.9451752 2.074425 
1 1 1   26   11   39 o   18.881   0.7632   3.6148   0.2872   3.8210   0.3979   3.3907   0.4148   19.455   1.0227   18.307   1.1330 1.148031 1.526310 
1 1 1   26   11   40 o   6.7266   1.6463   0.4475   0.2751   0.5653   0.3488   0.2536   0.4475   7.2827   2.2057   6.1705   2.4446 1.112292 3.292535 
1 1 1   26   11   41 o   20.740   0.6116   4.3409   0.2534   4.3134   0.3492   4.3716   0.3683   20.675   0.8444   20.805   0.8851 -0.1299648 1.223276 
1 1 1   26   11   42 f   24.196   0.5460   5.9083   0.2637   5.9761   0.3627   5.8322   0.3840   24.350   0.7447   24.041   0.7986 0.3089886 1.091917 
1 1 1   26   11   43 o   13.142   0.8713   1.7670   0.2286   1.7298   0.3123   1.8099   0.3354   13.002   1.2009   13.283   1.2626 -0.2818527 1.742519 
1 1 1   26   11   44 o   11.421   0.9294   1.3538   0.2097   1.4006   0.2791   1.2930   0.3179   11.680   1.1947   11.162   1.4239 0.5185242 1.858723 
1 1 1   26   11   45 o   8.2307   1.2426   0.7266   0.1970   0.6054   0.2572   0.8988   0.3065   7.4017   1.7606   9.0597   1.7539 -1.658001 2.485152 
1 1 1   26   11   46 o   19.684   0.4784   3.9203   0.1876   3.9080   0.2546   3.9348   0.2776   19.660   0.6475   19.708   0.7043 -0.4767036E-01 0.9567152 
1 1 1   26   11   47 o   17.374   0.5024   3.0645   0.1741   3.0353   0.2377   3.0983   0.2559   17.293   0.6871   17.454   0.7330 -0.1608677 1.004721 
1 1 1   26   11   48 o   7.7766   0.9901   0.6524   0.1499   0.5474   0.2036   0.7769   0.2216   6.9999   1.4976   8.5534   1.2954 -1.553482 1.980113 
1 1 1   26   11   49 o   23.159   0.3451   5.4189   0.1571   5.4166   0.2043   5.4223   0.2459   23.175   0.4408   23.143   0.5312 0.3210640E-01 0.6902697 
1 1 1   26   11   50 o   15.216   0.4423   2.3624   0.1318   2.3649   0.1702   2.3587   0.2084   15.257   0.5578   15.176   0.6867 0.8119392E-01 0.8846860 
1 1 1   26   11   51 o   2.4017   0.8194  -0.2280   0.1177  -0.2757   0.1619  -0.1747   0.1713   2.2281   1.0896   2.5752   1.2242 -0.3471167 1.638874 
1 1 1   26   11   52 o   9.1518   0.6574   0.8887   0.1199   0.8388   0.1736   0.9341   0.1657   8.8793   0.9777   9.4243   0.8790 -0.5449877 1.314734 
1 1 1   26   11   53 f   7.5069   0.7588   0.5985   0.1123   0.7329   0.1776   0.5091   0.1449   8.1814   1.0856   6.8324   1.0606 1.349023 1.517650 
1 1 1   26   11   54 o   4.1323   0.9229   0.2078   0.0951   0.0737   0.1514   0.2952   0.1222   3.2860   1.3745   4.9786   1.2321 -1.692621 1.845850 
1 1 1   26   11   55 o   6.3371   0.7804   0.4941   0.0913   0.3101   0.1362   0.6442   0.1230   4.9456   1.3426   7.7286   0.7959 -2.783016 1.560826 
1 1 1   26   11   56 o   4.7274   0.7884   0.2860   0.0802   0.1330   0.1252   0.3929   0.1046   3.4651   1.3132   5.9897   0.8728 -2.524609 1.576781 
1 1 1   26   11   57 o   2.6037   0.7995  -0.0100   0.0824   0.0830   0.1175  -0.0999   0.1155   3.0734   1.2394   2.1340   1.0101 0.9393365 1.598907 
1 1 1   26   11   58 o   2.6319   0.7574   0.0083   0.0717   0.1229   0.1016  -0.1051   0.1010   3.3154   1.1952   1.9485   0.9308 1.366925 1.514856 
1 1 1   26   11   59 o   3.0056   0.7767   0.0858   0.0643   0.0285   0.0897   0.1463   0.0922   2.4861   1.0499   3.5250   1.1450 -1.038892 1.553469 
1 1 1   26   11   60 o   2.4547   0.7191   0.0349   0.0577   0.0315   0.0809   0.0384   0.0824   2.4206   1.0081   2.4888   1.0257 -0.6824660E-01 1.438194 
1 1 1   26   11   61 o   3.0393   0.7132   0.1029   0.0507   0.0920   0.0710   0.1142   0.0724   2.9111   1.0040   3.1675   1.0132 -0.2564194 1.426376 
1 1 1   26   11   62 o   2.0888   0.6319   0.0017   0.0486  -0.0340   0.0687   0.0378   0.0689   1.8279   0.8349   2.3498   0.9487 -0.5219424 1.263734 
1 1 1   26   11   63 o   2.5467   0.6510   0.0646   0.0427   0.0697   0.0595   0.0592   0.0613   2.6002   0.9165   2.4932   0.9247 0.1070511 1.302001 
1 1 1   26   11   64 o   2.4979   0.6209   0.0637   0.0385   0.0658   0.0534   0.0613   0.0557   2.5182   0.8701   2.4776   0.8858 0.4056597E-01 1.241704 
1 1 1   26   12    0 o   59.885   1.4074   36.042   2.3781   36.042   2.3781   36.042   2.3781   59.885   1.9904   59.885   1.9904 0.000000 0.000000 
1 1 1   26   12    1 o   38.763   1.4134   15.080   1.0955   14.955   1.5635   15.201   1.5354   38.603   2.0250   38.922   1.9724 -0.3190880 2.826830 
1 1 1   26   12    2 o   32.529   1.5656   10.631   1.0181   10.286   1.4415   10.974   1.4381   32.001   2.2523   33.058   2.1752 -1.057484 3.131158 
1 1 1   26   12    3 o   34.445   1.4973   11.798   1.0266   10.605   1.3762   13.294   1.5414   32.501   2.1172   36.389   2.1179 -3.888577 2.994699 
1 1 1   26   12    4 o   74.101   1.0709   54.856   1.5482   54.282   1.9774   55.765   2.4885   73.617   1.3430   74.584   1.6683 -0.9665527 2.141711 
1 1 1   26   12    5 o   31.142   1.5496   9.8462   0.9543   10.801   1.3009   8.7339   1.4044   32.806   1.9827   29.478   2.3821 3.328224 3.099241 
1 1 1   26   12    6 o   62.710   0.9720   39.235   1.2127   37.943   1.6222   40.872   1.8258   61.549   1.3178   63.871   1.4293 -2.322208 1.944080 
1 1 1   26   12    7 o   79.550   0.9119   63.385   1.4508   64.363   2.0507   62.404   2.0527   80.165   1.2790   78.934   1.3003 1.231415 1.823899 
1 1 1   26   12    8 o   63.621   0.9633   40.529   1.2255   39.416   1.7127   41.698   1.7542   62.726   1.3652   64.517   1.3595 -1.790867 1.926684 
1 1 1   26   12    9 o   36.836   1.2992   13.575   0.9557   12.706   1.3129   14.555   1.3940   35.585   1.8447   38.087   1.8299 -2.502228 2.598410 
1 1 1   26   12   10 o   18.903   2.3896   3.7757   0.8610   4.2712   1.1441   3.1286   1.3076   20.586   2.7789   17.221   3.8883 3.365181 4.779242 
1 1 1   26   12   11 o   48.046   0.9569   23.164   0.9176   23.776   1.2678   22.490   1.3298   48.717   1.3012   47.375   1.4035 1.342186 1.913824 
1 1 1   26   12   12 o   33.736   1.2372   11.390   0.8337   10.789   1.1453   12.067   1.2159   32.792   1.7463   34.679   1.7531 -1.887325 2.474400 
1 1 1   26   12   13 o   62.280   0.8128   38.863   1.0117   40.467   1.4304   37.257   1.4312   63.569   1.1251   60.992   1.1733 2.577404 1.625542 
1 1 1   26   12   14 o   7.4044   2.3341  -0.5390   0.7151  -1.0152   0.9707   0.0259   1.0573   6.3687   2.9883   8.4402   3.5862 -2.071539 4.668111 
1 1 1   26   12   15 o   32.789   1.1921   10.817   0.7792   11.260   1.0740   10.325   1.1321   33.504   1.6028   32.073   1.7650 1.431805 2.384106 
1 1 1   26   12   16 o   57.905   0.8090   33.599   0.9362   34.026   1.3032   33.144   1.3457   58.287   1.1179   57.522   1.1697 0.7648849 1.618015 
1 1 1   26   12   17 o   76.311   0.7197   58.309   1.0983   57.087   1.5469   59.551   1.5597   75.504   1.0244   77.118   1.0113 -1.614014 1.439471 
1 1 1   26   12   18 o   19.459   1.7122   3.8138   0.6659   3.6132   0.9271   4.0275   0.9569   18.929   2.4489   19.989   2.3936 -1.059431 3.424391 
1 1 1   26   12   19 o   59.909   0.7258   35.950   0.8696   36.228   1.2274   35.669   1.2321   60.143   1.0204   59.676   1.0323 0.4672928 1.451516 
1 1 1   26   12   20 f   39.534   0.8966   15.662   0.7087   15.389   0.9862   15.953   1.0191   39.179   1.2585   39.889   1.2775 -0.7094383 1.793262 
1 1 1   26   12   21 o   41.312   0.8433   17.103   0.6960   17.010   0.9604   17.205   1.0099   41.196   1.1657   41.427   1.2189 -0.2301292 1.686566 
1 1 1   26   12   22 o   98.916   0.6771   98.007   1.3394   98.441   1.8856   97.566   1.9030   99.138   0.9510   98.694   0.9641 0.4441071 1.354182 
1 1 1   26   12   23 o   9.4682   2.3291   0.7690   0.5697   1.2162   0.7877   0.2785   0.8249   10.883   3.3182   8.0533   3.2693 2.829702 4.658223 
1 1 1   26   12   24 o   45.660   0.7413   20.873   0.6764   20.363   0.9336   21.436   0.9812   45.075   1.0356   46.245   1.0609 -1.169605 1.482552 
1 1 1   26   12   25 o   82.107   0.6289   67.469   1.0317   66.003   1.4228   69.093   1.4982   81.170   0.8764   83.044   0.9021 -1.873970 1.257703 
1 1 1   26   12   26 o   9.4662   2.2550   0.8641   0.5093   1.0075   0.7006   0.7035   0.7417   9.9577   3.1478   8.9747   3.2296 0.9830198 4.509919 
1 1 1   26   12   27 o   73.966   0.5960   54.711   0.8801   53.062   1.2037   56.606   1.2902   72.773   0.8270   75.159   0.8583 -2.385178 1.191919 
1 1 1   26   12   28 o   25.179   0.9869   6.4232   0.4928   7.2645   0.6899   5.5468   0.7041   26.886   1.2831   23.472   1.4999 3.413914 1.973851 
1 1 1   26   12   29 o   36.132   0.7126   13.096   0.5148   13.018   0.7171   13.179   0.7395   36.022   0.9953   36.241   1.0202 -0.2190132 1.425261 
1 1 1   26   12   30 o   36.551   0.7296   13.411   0.5332   13.456   0.7641   13.369   0.7444   36.610   1.0435   36.493   1.0199 0.1165504 1.459164 
1 1 1   26   12   31 o   29.433   0.8110   8.7114   0.4773   8.9536   0.6792   8.4751   0.6709   29.839   1.1381   29.028   1.1556 0.8108292 1.621942 
1 1 1   26   12   32 o   57.435   0.5715   33.113   0.6559   32.574   0.9441   33.616   0.9118   56.979   0.8284   57.892   0.7875 -0.9132195 1.143043 
1 1 1   26   12   33 o   15.523   1.4066   2.4788   0.4297   3.0141   0.6128   1.9611   0.6026   17.216   1.7798   13.829   2.1786 3.386444 2.813199 
1 1 1   26   12   34 o   11.036   1.8677   1.3164   0.4072   1.1872   0.5688   1.4524   0.5834   10.469   2.6998   11.603   2.5814 -1.134248 3.735354 
1 1 1   26   12   35 o   11.280   1.7049   1.3695   0.3727   1.2966   0.5195   1.4468   0.5350   10.958   2.4344   11.602   2.3875 -0.6437473 3.409719 
1 1 1   26   12   36 o   8.7342   1.7144   0.8227   0.3096   0.8145   0.4245   0.8320   0.4526   8.6883   2.3755   8.7802   2.4727 -0.9195518E-01 3.428886 
1 1 1   26   12   37 o   7.2864   1.7008   0.5355   0.2877   0.4679   0.3920   0.6144   0.4235   6.9009   2.3604   7.6719   2.4495 -0.7710238 3.401693 
1 1 1   26   12   38 o   6.2707   1.5577   0.3326   0.2644   0.5913   0.3579   0.0218   0.3924   7.4458   2.2302   5.0956   2.1755 2.350191 3.115490 
1 1 1   26   12   39 o   18.188   0.7228   3.3689   0.2611   3.5738   0.3563   3.1312   0.3838   18.805   0.9473   17.571   1.0921 1.233671 1.445694 
1 1 1   26   12   40 o   19.726   0.6593   3.9326   0.2588   3.8945   0.3479   3.9796   0.3871   19.630   0.8861   19.821   0.9766 -0.1908760 1.318685 
1 1 1   26   12   41 o   12.395   0.9664   1.6036   0.2356   1.7984   0.3203   1.3737   0.3479   13.266   1.2072   11.524   1.5094 1.741591 1.932721 
1 1 1   26   12   42 o   7.3414   1.4366   0.5882   0.2158   0.5380   0.2825   0.6584   0.3345   6.9937   1.9485   7.6891   2.1115 -0.6953435 2.873192 
1 1 1   26   12   43 o   4.0958   1.2741  -0.0490   0.2021  -0.0959   0.2749   0.0061   0.2980   3.8413   1.7230   4.3504   1.8774 -0.5090513 2.548259 
1 1 1   26   12   44 o   16.419   0.5761   2.7361   0.1880   2.7261   0.2521   2.7487   0.2822   16.399   0.7688   16.440   0.8583 -0.4046631E-01 1.152239 
1 1 1   26   12   45 o   6.8574   1.1939   0.5171   0.1703   0.2966   0.2323   0.7733   0.2504   5.3160   1.8172   8.3988   1.5491 -3.082787 2.387888 
1 1 1   26   12   46 o   6.7786   1.2089   0.5311   0.1672   0.6566   0.2289   0.3874   0.2450   7.6926   1.5419   5.8646   1.8622 1.828074 2.417701 
1 1 1   26   12   47 o   15.980   0.4667   2.6027   0.1485   2.6638   0.2021   2.5310   0.2189   16.198   0.6238   15.761   0.6943 0.4371433 0.9333869 
1 1 1   26   12   48 o   12.240   0.5742   1.5638   0.1385   1.7957   0.1916   1.3097   0.2005   13.241   0.7234   11.239   0.8920 2.002112 1.148471 
1 1 1   26   12   49 o   3.9766   1.0965   0.1307   0.1270   0.0805   0.1755   0.1857   0.1840   3.6461   1.4986   4.3072   1.6010 -0.6611242 2.192991 
1 1 1   26   12   50 o   5.2440   0.9876   0.3277   0.1238   0.5235   0.1645   0.0720   0.1879   6.8365   1.2494   3.6516   1.5297 3.184884 1.975103 
1 1 1   26   12   51 o   3.9653   1.0877   0.1501   0.1227   0.1375   0.1876   0.1595   0.1621   3.9538   1.5776   3.9768   1.4980 -0.2308297E-01 2.175488 
1 1 1   26   12   52 o   9.7431   0.5071   0.9956   0.0982   0.9303   0.1441   1.0522   0.1341   9.4154   0.7650   10.071   0.6660 -0.6555004 1.014261 
1 1 1   26   12   53 o   5.0191   0.9144   0.3061   0.0924   0.3016   0.1301   0.3106   0.1312   4.9809   1.2943   5.0573   1.2920 -0.7635117E-01 1.828769 
1 1 1   26   12   54 o   5.4165   0.8064   0.3669   0.0873   0.2072   0.1289   0.5022   0.1187   4.0631   1.3537   6.7698   0.8766 -2.706652 1.612758 
1 1 1   26   12   55 f   4.8106   0.8155   0.2836   0.0779   0.2320   0.1172   0.3246   0.1044   4.3191   1.2719   5.3020   1.0209 -0.9828873 1.630954 
1 1 1   26   12   56 o   2.9015   0.8204   0.0725   0.0718   0.0687   0.1088   0.0754   0.0955   2.9199   1.1867   2.8831   1.1332 0.3686452E-01 1.640837 
1 1 1   26   12   57 o   5.7726   0.5694   0.3610   0.0655   0.3350   0.0935   0.3860   0.0918   5.5476   0.8430   5.9975   0.7656 -0.4499054 1.138800 
1 1 1   26   12   58 o   2.8226   0.7416   0.0646   0.0574   0.1336   0.0910   0.0190   0.0740   3.3943   1.1371   2.2509   0.9523 1.143374 1.483158 
1 1 1   26   12   59 o   4.7129   0.5967   0.2459   0.0546   0.2868   0.0777   0.2061   0.0767   5.1763   0.7507   4.2495   0.9278 0.9268246 1.193467 
1 1 1   26   12   60 o   2.0489   0.6460  -0.0142   0.0537  -0.0060   0.0761  -0.0224   0.0758   2.1017   0.9272   1.9960   0.8996 0.1057370 1.291915 
1 1 1   26   12   61 o   1.9274   0.6101  -0.0298   0.0501   0.0173   0.0717  -0.0747   0.0701   2.2113   0.9366   1.6434   0.7821 0.5679001 1.220239 
1 1 1   26   12   62 o   3.0889   0.6357   0.1080   0.0416   0.1062   0.0592   0.1097   0.0586   3.0654   0.9045   3.1124   0.8935 -0.4696321E-01 1.271428 
1 1 1   26   12   63 o   1.7157   0.5512  -0.0281   0.0416  -0.0124   0.0589  -0.0437   0.0588   1.8160   0.8067   1.6154   0.7514 0.2006341 1.102466 
1 1 1   26   13    0 o   20.842   1.9328   4.5812   1.1084   4.5812   1.1084   4.5812   1.1084   20.842   2.7334   20.842   2.7334 0.000000 0.000000 
1 1 1   26   13    1 o   65.200   0.9462   42.695   1.2219   41.833   1.8520   43.359   1.6260   64.607   1.4333   65.794   1.2356 -1.186737 1.892400 
1 1 1   26   13    2 o   70.146   0.8809   49.277   1.2356   49.789   1.7675   48.788   1.7280   70.501   1.2535   69.791   1.2380 0.7105865 1.761757 
1 1 1   26   13    3 o   32.517   1.3860   10.619   0.9013   10.724   1.2690   10.512   1.2802   32.681   1.9415   32.353   1.9785 0.3279800 2.771991 
1 1 1   26   13    4 o   13.439   2.6621   1.6931   0.8477   0.3303   1.1734   3.1811   1.2261   9.4878   3.8832   17.390   3.6425 -7.902523 5.324222 
1 1 1   26   13    5 o   34.294   1.3512   11.812   0.9263   11.964   1.2959   11.653   1.3247   34.522   1.8769   34.065   1.9444 0.4564896 2.702449 
1 1 1   26   13    6 o   78.294   0.8703   61.405   1.3624   61.300   1.9490   61.505   1.9053   78.226   1.2458   78.361   1.2157 -0.1343079 1.740662 
1 1 1   26   13    7 o   11.111   2.8348   1.0036   0.8229   0.5685   1.1476   1.4641   1.1807   9.9207   3.9196   12.301   4.0965 -2.380041 5.669600 
1 1 1   26   13    8 o   32.216   1.3019   10.423   0.8385   10.139   1.1892   10.703   1.1826   31.778   1.8711   32.654   1.8108 -0.8761463 2.603858 
1 1 1   26   13    9 f   60.815   0.8630   37.045   1.0496   37.535   1.4925   36.565   1.4764   61.213   1.2191   60.416   1.2218 0.7966614 1.726011 
1 1 1   26   13   10 o   34.378   1.2255   11.926   0.8371   12.589   1.1415   11.155   1.2312   35.425   1.6111   33.332   1.8469 2.093712 2.450901 
1 1 1   26   13   11 o   41.566   1.0212   17.341   0.8474   17.692   1.1710   16.956   1.2280   42.011   1.3936   41.121   1.4931 0.8904190 2.042463 
1 1 1   26   13   12 o   44.265   0.9921   19.678   0.8764   20.304   1.2127   18.994   1.2681   45.008   1.3472   43.523   1.4568 1.485321 1.984264 
1 1 1   26   13   13 o   48.454   0.9243   23.513   0.8944   23.186   1.2289   23.881   1.3043   48.099   1.2775   48.810   1.3361 -0.7102470 1.848516 
1 1 1   26   13   14 o   35.532   1.0963   12.662   0.7787   12.505   1.0803   12.832   1.1234   35.304   1.5299   35.760   1.5707 -0.4555855 2.192674 
1 1 1   26   13   15 o   80.953   0.7606   65.663   1.2309   66.205   1.7204   65.094   1.7619   81.298   1.0581   80.608   1.0929 0.6898117 1.521163 
1 1 1   26   13   16 o   74.893   0.7594   56.109   1.1350   54.986   1.5489   57.412   1.6680   74.088   1.0453   75.698   1.1018 -1.609993 1.518712 
1 1 1   26   13   17 o   30.823   1.2168   9.5725   0.7473   9.2145   1.0936   9.8860   1.0234   30.274   1.8062   31.373   1.6311 -1.099106 2.433679 
1 1 1   26   13   18 o   39.379   0.9149   15.578   0.7192   16.165   1.0003   14.950   1.0348   40.152   1.2456   38.606   1.3403 1.546513 1.829731 
1 1 1   26   13   19 o   30.410   1.0862   9.2763   0.6601   9.0474   0.9115   9.5287   0.9572   30.017   1.5183   30.802   1.5538 -0.7851124 2.172483 
1 1 1   26   13   20 o   54.217   0.7900   29.419   0.8521   29.897   1.2772   29.035   1.1438   54.607   1.1694   53.826   1.0625 0.7808228 1.580016 
1 1 1   26   13   21 o   66.056   0.6748   43.709   0.8905   43.555   1.2302   43.878   1.2908   65.937   0.9329   66.175   0.9753 -0.2383575 1.349594 
1 1 1   26   13   22 o   36.616   0.8755   13.445   0.6402   13.292   0.8790   13.618   0.9342   36.398   1.2074   36.835   1.2681 -0.4375458 1.751007 
1 1 1   26   13   23 o   62.874   0.6534   39.640   0.8206   40.123   1.1358   39.113   1.1869   63.278   0.8975   62.469   0.9500 0.8088455 1.306867 
1 1 1   26   13   24 o   60.344   0.6503   36.475   0.7835   36.117   1.0742   36.882   1.1452   60.031   0.8947   60.656   0.9440 -0.6254692 1.300629 
1 1 1   26   13   25 o   31.752   0.8814   10.127   0.5584   10.118   0.7633   10.138   0.8189   31.741   1.2023   31.763   1.2891 -0.2186203E-01 1.762797 
1 1 1   26   13   26 o   43.810   0.6928   19.283   0.6053   19.735   0.8309   18.771   0.8835   44.364   0.9365   43.256   1.0212 1.107803 1.385616 
1 1 1   26   13   27 o   62.763   0.5958   39.480   0.7472   39.352   1.0356   39.620   1.0793   62.659   0.8264   62.866   0.8584 -0.2068672 1.191514 
1 1 1   26   13   28 o   41.398   0.6614   17.137   0.5459   16.508   0.7378   17.897   0.8114   40.566   0.9094   42.230   0.9607 -1.664154 1.322845 
1 1 1   26   13   29 o   20.790   1.0758   4.3264   0.4452   3.8485   0.5985   4.9180   0.6660   19.515   1.5335   22.065   1.5092 -2.549295 2.151605 
1 1 1   26   13   30 o   23.930   0.9167   5.7948   0.4371   6.2222   0.6096   5.3424   0.6272   24.852   1.2264   23.008   1.3630 1.843882 1.833479 
1 1 1   26   13   31 o   19.642   1.0075   3.8753   0.3939   3.6560   0.5270   4.1530   0.5930   19.022   1.3853   20.262   1.4634 -1.239620 2.015078 
1 1 1   26   13   32 f   10.692   1.8213   1.2381   0.3876   1.4674   0.5481   1.0088   0.5482   11.703   2.4235   9.6811   2.7195 2.022315 3.642685 
1 1 1   26   13   33 o   17.919   1.0641   3.2523   0.3803   2.9326   0.5240   3.6081   0.5528   16.984   1.5426   18.853   1.4661 -1.869503 2.128158 
1 1 1   26   13   34 o   21.394   0.8557   4.6550   0.3639   5.1394   0.5082   4.1454   0.5213   22.559   1.1265   20.229   1.2884 2.329348 1.711413 
1 1 1   26   13   35 o   14.779   1.1435   2.2358   0.3287   2.2435   0.4193   2.2236   0.5292   14.851   1.4118   14.707   1.7991 0.1435385 2.286907 
1 1 1   26   13   36 o   9.4167   1.6582   0.9927   0.3538   1.5046   0.4690   0.3164   0.5391   12.046   1.9467   6.7870   2.6848 5.259401 3.316301 
1 1 1   26   13   37 o   23.935   0.7537   5.8089   0.3582   5.8524   0.4799   5.7542   0.5384   24.056   0.9974   23.815   1.1303 0.2404537 1.507481 
1 1 1   26   13   38 o   5.5617   1.4911   0.1672   0.2592   0.4758   0.3465  -0.2246   0.3904   6.7595   2.2193   4.3640   1.9922 2.395517 2.982290 
1 1 1   26   13   39 o   5.1519   1.4972   0.1024   0.2465   0.0080   0.3231   0.2339   0.3813   4.5671   1.9627   5.7366   2.2616 -1.169521 2.994467 
1 1 1   26   13   40 o   22.338   0.5421   5.0338   0.2398   5.0059   0.3174   5.0710   0.3662   22.281   0.7123   22.396   0.8175 -0.1150417 1.084242 
1 1 1   26   13   41 o   15.428   0.6865   2.4464   0.2088   2.5975   0.2788   2.2531   0.3153   16.003   0.8711   14.854   1.0612 1.149163 1.372944 
1 1 1   26   13   42 o   17.635   0.5641   3.1737   0.1971   3.3489   0.2662   2.9609   0.2933   18.197   0.7314   17.074   0.8591 1.123226 1.128250 
1 1 1   26   13   43 o   6.4487   1.2830   0.4659   0.1781   0.6020   0.2482   0.3214   0.2558   7.3492   1.7178   5.5483   1.9063 1.800924 2.566069 
1 1 1   26   13   44 f   10.241   0.8061   1.0854   0.1647   1.0021   0.2236   1.1842   0.2434   9.8141   1.1393   10.668   1.1406 -0.8540697 1.612128 
1 1 1   26   13   45 o   4.8516   1.2504   0.2310   0.1586   0.1868   0.2215   0.2774   0.2272   4.5765   1.7433   5.1267   1.7930 -0.5502439 2.500775 
1 1 1   26   13   46 o   13.578   0.5658   1.9065   0.1510   1.9729   0.1983   1.8148   0.2329   13.898   0.7134   13.258   0.8785 0.6402760 1.131652 
1 1 1   26   13   47 o   14.862   0.4892   2.2481   0.1450   2.0931   0.1962   2.4345   0.2152   14.303   0.6860   15.420   0.6978 -1.116549 0.9784957 
1 1 1   26   13   48 o   3.5748   1.0694   0.0467   0.1348   0.1123   0.1790  -0.0393   0.2049   3.8296   1.5359   3.3200   1.4884 0.5096512 2.138790 
1 1 1   26   13   49 o   3.0657   0.9634  -0.0275   0.1202   0.0232   0.1654  -0.0844   0.1750   3.2444   1.3994   2.8870   1.3246 0.3574173 1.926883 
1 1 1   26   13   50 o   4.4793   1.0602   0.2137   0.1147   0.1231   0.1500   0.3414   0.1780   3.6659   1.4251   5.2927   1.5703 -1.626837 2.120484 
1 1 1   26   13   51 o   2.8294   0.8664   0.0105   0.0921   0.0573   0.1262  -0.0428   0.1347   3.0493   1.2639   2.6095   1.1855 0.4398224 1.732850 
1 1 1   26   13   52 o   4.4734   0.9066   0.2444   0.0853   0.2574   0.1226   0.2323   0.1187   4.5837   1.2859   4.3631   1.2784 0.2205772 1.813272 
1 1 1   26   13   53 o   7.1089   0.5349   0.5401   0.0752   0.4419   0.1035   0.6499   0.1095   6.3914   0.8096   7.8265   0.6995 -1.435091 1.069890 
1 1 1   26   13   54 o   3.7600   0.8252   0.1705   0.0702   0.2056   0.0958   0.1297   0.1032   4.1408   1.1265   3.3793   1.2060 0.7615263 1.650313 
1 1 1   26   13   55 o   4.2256   0.7996   0.2136   0.0687   0.2252   0.1019   0.2039   0.0930   4.3169   1.1569   4.1343   1.1040 0.1825948 1.599197 
1 1 1   26   13   56 o   4.7079   0.4849   0.2305   0.0452   0.1972   0.0598   0.2753   0.0692   4.3130   0.6929   5.1027   0.6785 -0.7896881 0.9698111 
1 1 1   26   13   57 o   2.4289   0.7199   0.0287   0.0585   0.0391   0.0882   0.0206   0.0782   2.5483   1.0566   2.3096   0.9779 0.2386885 1.439736 
1 1 1   26   13   58 o   2.7686   0.7149   0.0779   0.0522   0.0542   0.0802   0.0952   0.0687   2.5974   1.0332   2.9398   0.9883 -0.3424127 1.429771 
1 1 1   26   13   59 o   3.0607   0.6529   0.0926   0.0514   0.0026   0.0725   0.1837   0.0729   2.1131   0.9191   4.0082   0.9275 -1.895114 1.305726 
1 1 1   26   13   60 o   3.3924   0.6545   0.1315   0.0459   0.1489   0.0655   0.1147   0.0643   3.6106   0.9069   3.1741   0.9438 0.4365370 1.308903 
1 1 1   26   13   61 o   2.8590   0.6496   0.0905   0.0421   0.0892   0.0605   0.0918   0.0585   2.8447   0.9276   2.8734   0.9097 -0.2864170E-01 1.299236 
1 1 1   26   13   62 o   2.2110   0.6117   0.0380   0.0393   0.0336   0.0566   0.0421   0.0547   2.1772   0.8674   2.2448   0.8628 -0.6757903E-01 1.223415 
1 1 1   26   14    0 o  106.444   0.9818  113.498   2.9548  113.498   2.9548  113.498   2.9548  106.444   1.3885  106.444   1.3885 0.000000 0.000000 
1 1 1   26   14    1 o  105.381   1.0817  111.195   2.2659  109.747   3.0318  113.027   3.4106  104.621   1.4489  106.141   1.6066 -1.519341 2.163476 
1 1 1   26   14    2 o  100.177   0.8573  100.508   1.7151  101.169   2.4973   99.919   2.3597  100.484   1.2426   99.871   1.1814 0.6134109 1.714588 
1 1 1   26   14    3 o   73.845   0.8600   54.641   1.2699   54.280   1.8107   54.990   1.7816   73.604   1.2301   74.086   1.2024 -0.4826126 1.720081 
1 1 1   26   14    4 o   98.232   0.7662   96.647   1.5049   96.849   2.1061   96.436   2.1512   98.338   1.0708   98.125   1.0961 0.2130890 1.532392 
1 1 1   26   14    5 o   75.549   0.8173   57.186   1.2348   58.143   1.7422   56.221   1.7503   76.186   1.1434   74.913   1.1682 1.272621 1.634621 
1 1 1   26   14    6 o  131.064   0.8101  172.038   2.1231  170.052   2.9664  174.123   3.0400  130.290   1.1384  131.837   1.1529 -1.547165 1.620245 
1 1 1   26   14    7 o   17.034   2.1161   2.9898   0.6997   2.4669   0.9706   3.5557   1.0096   15.305   3.2669   18.763   2.6904 -3.457242 4.232133 
1 1 1   26   14    8 o   15.442   2.3895   2.5150   0.7188   2.2228   1.0076   2.8179   1.0259   14.496   3.5082   16.389   3.2452 -1.893806 4.778965 
1 1 1   26   14    9 o   44.681   0.9626   20.016   0.8590   20.068   1.2493   19.970   1.1830   44.732   1.3964   44.630   1.3253 0.1021233 1.925214 
1 1 1   26   14   10 o   18.687   1.8976   3.5326   0.7074   3.2143   0.9923   3.8615   1.0086   17.823   2.7839   19.551   2.5794 -1.728388 3.795192 
1 1 1   26   14   11 o   59.031   0.7737   34.916   0.9132   33.875   1.2884   35.967   1.2946   58.145   1.1079   59.917   1.0804 -1.771797 1.547439 
1 1 1   26   14   12 o   68.067   0.7274   46.403   0.9901   46.823   1.4157   46.001   1.3851   68.368   1.0354   67.766   1.0220 0.6013184 1.454794 
1 1 1   26   14   13 o   77.893   0.7110   60.753   1.1075   59.528   1.5475   62.040   1.5856   77.089   1.0037   78.698   1.0074 -1.608711 1.422074 
1 1 1   26   14   14 o   30.249   1.1583   9.2113   0.6990   9.5428   0.9669   8.8483   1.0118   30.826   1.5683   29.671   1.7050 1.154224 2.316560 
1 1 1   26   14   15 o   35.887   0.9852   12.926   0.7069   13.211   0.9974   12.640   1.0021   36.285   1.3745   35.489   1.4118 0.7959137 1.970394 
1 1 1   26   14   16 o   24.777   1.2979   6.2428   0.6361   7.0583   0.8811   5.3553   0.9192   26.498   1.6625   23.055   1.9934 3.443119 2.595714 
1 1 1   26   14   17 o   59.679   0.7022   35.680   0.8378   35.469   1.1666   35.904   1.2039   59.498   0.9804   59.859   1.0056 -0.3608894 1.404396 
1 1 1   26   14   18 o   66.414   0.7003   44.192   0.9298   43.842   1.2943   44.564   1.3366   66.145   0.9784   66.683   1.0022 -0.5387955 1.400625 
1 1 1   26   14   19 o   25.693   1.1888   6.6128   0.6093   6.0438   0.8307   7.2756   0.8964   24.501   1.6952   26.885   1.6671 -2.384054 2.377570 
1 1 1   26   14   20 o   26.959   1.1166   7.3332   0.6002   7.6181   0.8272   7.0167   0.8721   27.521   1.5029   26.397   1.6519 1.124399 2.233229 
1 1 1   26   14   21 o   40.724   0.7913   16.657   0.6434   16.938   0.8889   16.349   0.9326   41.089   1.0817   40.359   1.1554 0.7304916 1.582699 
1 1 1   26   14   22 o   31.052   0.9322   9.6720   0.5773   9.4460   0.7840   9.9397   0.8534   30.661   1.2785   31.443   1.3570 -0.7817326 1.864435 
1 1 1   26   14   23 o   18.928   1.3668   3.6361   0.5147   3.7671   0.7011   3.4828   0.7580   19.312   1.8152   18.544   2.0438 0.7678070 2.733533 
1 1 1   26   14   24 o   20.949   1.1972   4.4272   0.5009   4.3850   0.6886   4.4747   0.7299   20.848   1.6515   21.050   1.7337 -0.2027111 2.394384 
1 1 1   26   14   25 f   23.628   1.0277   5.6213   0.4853   5.5172   0.6716   5.7351   0.7021   23.401   1.4349   23.854   1.4716 -0.4530182 2.055380 
1 1 1   26   14   26 o   18.234   1.2327   3.3568   0.4488   3.1430   0.6157   3.5993   0.6557   17.616   1.7475   18.853   1.7390 -1.236557 2.465348 
1 1 1   26   14   27 o   24.207   0.9308   5.9404   0.4476   6.2772   0.6105   5.5486   0.6584   24.967   1.2225   23.447   1.4039 1.519806 1.861620 
1 1 1   26   14   28 o   11.043   1.7807   1.3186   0.3983   1.7003   0.5449   0.8808   0.5836   12.894   2.1129   9.1916   2.8670 3.702483 3.561486 
1 1 1   26   14   29 f   52.417   0.5488   27.571   0.5747   27.634   0.7937   27.502   0.8331   52.485   0.7562   52.350   0.7957 0.1348267 1.097692 
1 1 1   26   14   30 o   18.602   1.0055   3.5011   0.3739   3.3783   0.5196   3.6329   0.5384   18.264   1.4225   18.940   1.4214 -0.6758194 2.010979 
1 1 1   26   14   31 o   14.301   1.2309   2.1540   0.3401   2.6354   0.4657   1.6038   0.4978   16.114   1.4450   12.488   1.9932 3.625766 2.461879 
1 1 1   26   14   32 o   5.7485   1.6684   0.0678   0.3166  -0.1536   0.4243   0.3458   0.4755   4.8150   2.1506   6.6819   2.5514 -1.866890 3.336853 
1 1 1   26   14   33 o   9.2748   1.6852   0.9548   0.3179   1.1255   0.4238   0.7349   0.4807   10.230   2.1403   8.3193   2.6036 1.911061 3.370369 
1 1 1   26   14   34 o   7.4945   1.7082   0.5858   0.2901   0.5972   0.3870   0.5711   0.4383   7.5140   2.3328   7.4751   2.4960 0.3886938E-01 3.416470 
1 1 1   26   14   35 o   12.554   1.4676   1.7052   0.3499   1.5064   0.5383   1.8507   0.4604   11.725   2.3785   13.383   1.7200 -1.658451 2.935239 
1 1 1   26   14   36 f   12.227   1.1990   1.5474   0.2918   1.5175   0.3924   1.5845   0.4365   12.114   1.6197   12.340   1.7685 -0.2257042 2.398091 
1 1 1   26   14   37 o   19.031   0.8475   3.8569   0.2922   4.1198   0.3536   3.2911   0.5188   20.187   0.8759   17.875   1.4511 2.312132 1.694994 
1 1 1   26   14   38 o   5.9613   1.6157   0.2884   0.2750   0.3988   0.3584   0.1305   0.4288   6.3550   2.2492   5.5675   2.3201 0.7875094 3.231390 
1 1 1   26   14   39 o   15.767   0.8387   2.5735   0.2610   2.7340   0.3496   2.3713   0.3924   16.365   1.0682   15.169   1.2932 1.196006 1.677358 
1 1 1   26   14   40 o   5.9464   1.4044   0.3715   0.1977   0.4236   0.2680   0.3093   0.2928   6.2439   1.9419   5.6489   2.0294 0.5950456 2.808813 
1 1 1   26   14   41 o   12.754   0.7486   1.6834   0.1881   1.7565   0.2489   1.5862   0.2870   13.112   0.9493   12.396   1.1578 0.7157154 1.497182 
1 1 1   26   14   42 o   4.7745   1.3005   0.1892   0.1773   0.2431   0.2428   0.1276   0.2596   5.0285   1.8441   4.5205   1.8343 0.5079546 2.601058 
1 1 1   26   14   43 o   11.796   0.7108   1.4521   0.1659   1.6083   0.2283   1.2773   0.2416   12.508   0.9127   11.083   1.0898 1.425243 1.421502 
1 1 1   26   14   44 o   6.3605   1.3266   0.4715   0.1806   0.4168   0.2494   0.5318   0.2620   5.9976   1.8749   6.7235   1.8773 -0.7258596 2.653262 
1 1 1   26   14   45 o   4.3533   1.1948   0.1123   0.1578  -0.0391   0.2079   0.3181   0.2423   3.3862   1.5091   5.3203   1.8527 -1.934151 2.389509 
1 1 1   26   14   46 o   4.8410   1.2261   0.2531   0.1493   0.2331   0.1950   0.2814   0.2321   4.6506   1.6577   5.0315   1.8070 -0.3809423 2.452214 
1 1 1   26   14   47 o   4.5837   1.0781   0.2307   0.1309   0.3626   0.1688   0.0321   0.2072   5.5628   1.4877   3.6046   1.5607 1.958278 2.156227 
1 1 1   26   14   48 o   5.3453   1.0561   0.3352   0.1155   0.3152   0.1489   0.3653   0.1830   5.1887   1.4020   5.5018   1.5799 -0.3130884 2.112276 
1 1 1   26   14   49 o   13.064   0.4351   1.7925   0.1038   1.8488   0.1250   1.6676   0.1863   13.483   0.4636   12.646   0.7365 0.8374586 0.8702715 
1 1 1   26   14   50 o   3.3311   0.9365   0.0975   0.0943   0.1260   0.1231   0.0570   0.1467   3.4871   1.3068   3.1751   1.3419 0.3120091 1.873081 
1 1 1   26   14   51 o   2.8333   0.8333  -0.0183   0.0905  -0.1797   0.1259   0.1537   0.1300   2.0124   0.9795   3.6541   1.3484 -1.641651 1.666682 
1 1 1   26   14   52 o   3.9962   0.8714   0.1941   0.0776   0.1544   0.1080   0.2365   0.1116   3.6080   1.2387   4.3844   1.2258 -0.7763898 1.742703 
1 1 1   26   14   53 o   2.5387   0.7660   0.0150   0.0712   0.0668   0.1001  -0.0381   0.1013   2.8484   1.1459   2.2290   1.0168 0.6193626 1.531976 
1 1 1   26   14   54 o   4.2711   0.6697   0.2033   0.0584   0.1207   0.0788   0.3040   0.0870   3.2469   1.0580   5.2953   0.8214 -2.048364 1.339443 
1 1 1   26   14   55 o   2.8581   0.7473   0.0762   0.0573   0.0435   0.0758   0.1197   0.0875   2.4668   0.9952   3.2493   1.1151 -0.7824643 1.494645 
1 1 1   26   14   56 o   5.0476   0.4525   0.2509   0.0427   0.2230   0.0509   0.3173   0.0785   4.6355   0.5495   5.4598   0.7190 -0.8242874 0.9049168 
1 1 1   26   14   57 o   2.5086   0.6677   0.0565   0.0475   0.0831   0.0616   0.0174   0.0745   2.7723   0.9355   2.2449   0.9530 0.5273812 1.335402 
1 1 1   26   14   58 o   2.2706   0.6832   0.0125   0.0554   0.0419   0.0786  -0.0168   0.0783   2.4792   1.0082   2.0620   0.9222 0.4172578 1.366336 
1 1 1   26   14   59 o   2.6851   0.6963   0.0704   0.0496   0.0502   0.0695   0.0913   0.0707   2.4684   0.9675   2.9018   1.0017 -0.4334784 1.392697 
1 1 1   26   14   60 o   2.3041   0.6417   0.0323   0.0460  -0.0088   0.0652   0.0731   0.0650   1.9359   0.8557   2.6723   0.9564 -0.7363261 1.283331 
1 1 1   26   14   61 o   2.3296   0.6347   0.0457   0.0418   0.0515   0.0593   0.0400   0.0589   2.3928   0.9049   2.2664   0.8903 0.1264527 1.269428 
1 1 1   26   15    0 o   21.307   1.6987   4.7317   1.0013   4.7317   1.0013   4.7317   1.0013   21.307   2.4024   21.307   2.4024 0.000000 0.000000 
1 1 1   26   15    1 o   26.103   1.4201   6.8606   0.7411   6.7208   1.0533   6.9977   1.0430   25.836   2.0384   26.369   1.9778 -0.5321941 2.840166 
1 1 1   26   15    2 o   53.873   0.8163   29.016   0.8775   30.060   1.2947   28.129   1.1933   54.764   1.1821   52.982   1.1262 1.782261 1.632685 
1 1 1   26   15    3 o   55.433   0.8247   30.818   0.9133   30.286   1.3164   31.313   1.2681   54.967   1.1974   55.898   1.1343 -0.9307938 1.649381 
1 1 1   26   15    4 o   26.261   1.4195   6.9611   0.7432   6.3868   1.0574   7.5219   1.0449   25.180   2.0996   27.343   1.9108 -2.163145 2.838925 
1 1 1   26   15    5 o   96.710   0.7534   93.708   1.4571   92.411   2.0574   95.014   2.0638   96.038   1.0712   97.383   1.0596 -1.345200 1.506714 
1 1 1   26   15    6 o   46.418   0.9342   21.548   0.8653   20.734   1.1771   22.505   1.2764   45.470   1.2944   47.366   1.3473 -1.895470 1.868362 
1 1 1   26   15    7 o   7.7249   2.3168  -0.0175   0.6326  -0.3193   0.8832   0.3004   0.9066   7.0206   3.1202   8.4293   3.4255 -1.408673 4.633510 
1 1 1   26   15    8 o   32.075   1.0880   10.323   0.6966   10.206   0.9535   10.456   1.0202   31.884   1.4953   32.266   1.5810 -0.3820591 2.176088 
1 1 1   26   15    9 o   30.669   1.1092   9.4458   0.6795   9.4731   0.9863   9.4212   0.9375   30.707   1.6060   30.630   1.5304 0.7766914E-01 2.218364 
1 1 1   26   15   10 o   50.431   0.7582   25.481   0.7646   25.029   1.0725   25.947   1.0903   49.976   1.0731   50.885   1.0714 -0.9083824 1.516324 
1 1 1   26   15   11 o   13.221   2.2880   1.8527   0.6006   1.8417   0.8358   1.8645   0.8637   13.183   3.1983   13.259   3.2726 -0.7675743E-01 4.575942 
1 1 1   26   15   12 o   27.042   1.1476   7.3400   0.6200   7.1174   0.8533   7.5890   0.9024   26.610   1.6034   27.474   1.6423 -0.8640556 2.295232 
1 1 1   26   15   13 o   13.590   2.2156   1.9859   0.5916   2.2809   0.8028   1.6355   0.8751   14.744   2.8233   12.436   3.4155 2.307739 4.431289 
1 1 1   26   15   14 f   16.900   1.7866   2.9050   0.6020   3.1132   0.8434   2.6886   0.8597   17.530   2.4055   16.269   2.6421 1.260923 3.573113 
1 1 1   26   15   15 o   34.489   0.9318   11.949   0.6424   11.514   0.9093   12.383   0.9075   33.858   1.3428   35.119   1.2921 -1.260609 1.863535 
1 1 1   26   15   16 o   27.246   1.0680   7.4634   0.5815   7.0600   0.8132   7.8856   0.8320   26.491   1.5349   28.002   1.4855 -1.511379 2.136063 
1 1 1   26   15   17 o   9.4277   2.3125   0.8200   0.5360   0.6430   0.7471   1.0076   0.7693   8.7882   3.2335   10.067   3.3067 -1.279061 4.624954 
1 1 1   26   15   18 o   39.111   0.7816   15.351   0.6114   15.212   0.8638   15.490   0.8655   38.934   1.1093   39.288   1.1015 -0.3540344 1.563273 
1 1 1   26   15   19 o   53.754   0.6605   28.974   0.7100   28.748   1.0110   29.193   0.9973   53.546   0.9440   53.962   0.9241 -0.4158440 1.321031 
1 1 1   26   15   20 o   37.335   0.7657   13.992   0.5716   14.290   0.8075   13.692   0.8093   37.736   1.0700   36.934   1.0956 0.8018799 1.531374 
1 1 1   26   15   21 o   44.447   0.6811   19.814   0.6054   19.638   0.8502   19.994   0.8622   44.248   0.9608   44.646   0.9656 -0.3985519 1.362136 
1 1 1   26   15   22 o   46.201   0.6575   21.438   0.6068   22.107   0.8464   20.731   0.8704   46.948   0.9014   45.455   0.9575 1.493107 1.315009 
1 1 1   26   15   23 o   32.056   0.7769   10.340   0.4973   10.621   0.6906   10.037   0.7168   32.514   1.0620   31.597   1.1343 0.9169502 1.553818 
1 1 1   26   15   24 o   12.072   1.8344   1.5662   0.4301   1.7373   0.5961   1.3804   0.6211   12.814   2.4146   11.331   2.7621 1.483091 3.668734 
1 1 1   26   15   25 o   13.258   1.6088   1.8657   0.4093   2.1547   0.5601   1.5344   0.5996   14.545   1.9252   11.971   2.5780 2.573943 3.217545 
1 1 1   26   15   26 o   12.838   1.5621   1.7298   0.3885   1.8593   0.5302   1.5796   0.5708   13.497   1.9641   12.179   2.4295 1.317473 3.124142 
1 1 1   26   15   27 o   7.0834   1.8803   0.3887   0.3692   0.5608   0.5089   0.1975   0.5364   7.6894   2.6842   6.4775   2.6340 1.211876 3.760677 
1 1 1   26   15   28 o   11.980   1.5078   1.4903   0.3527   1.3334   0.4782   1.6774   0.5224   11.186   2.2164   12.774   2.0447 -1.587855 3.015527 
1 1 1   26   15   29 o   14.908   1.1657   2.2488   0.3459   1.9765   0.4676   2.5777   0.5139   13.914   1.6804   15.902   1.6159 -1.988275 2.331303 
1 1 1   26   15   30 o   6.0429   1.7169   0.2031   0.3161   0.1828   0.4292   0.2272   0.4674   5.8720   2.3687   6.2138   2.4862 -0.3417959 3.433887 
1 1 1   26   15   31 o   4.9162   1.5298  -0.1318   0.2967  -0.3090   0.4049   0.0736   0.4359   4.3052   1.9909   5.5273   2.3233 -1.222112 3.059676 
1 1 1   26   15   32 o   25.866   0.6340   6.7257   0.3262   6.5787   0.4366   6.9114   0.4907   25.557   0.8541   26.176   0.9373 -0.6190338 1.268029 
1 1 1   26   15   33 o   19.621   0.7729   3.9217   0.2975   4.0065   0.3873   3.7996   0.4645   19.909   0.9727   19.334   1.2013 0.5752773 1.545751 
1 1 1   26   15   34 o   12.810   1.1395   1.6883   0.2911   1.8039   0.4324   1.5924   0.3936   13.202   1.6377   12.418   1.5849 0.7846622 2.279002 
1 1 1   26   15   35 o   18.672   0.6881   3.5603   0.2538   3.7374   0.3390   3.3345   0.3829   19.226   0.8816   18.117   1.0566 1.108913 1.376109 
1 1 1   26   15   36 o   15.782   0.7763   2.5768   0.2406   2.8116   0.3214   2.2777   0.3628   16.645   0.9654   14.918   1.2159 1.726881 1.552585 
1 1 1   26   15   37 o   7.7857   1.5830   0.6746   0.2514   0.6715   0.3099   0.6806   0.4299   7.7770   1.9855   7.7944   2.4660 -0.1747274E-01 3.165966 
1 1 1   26   15   38 o   14.266   0.7464   2.0720   0.2124   1.9641   0.2881   2.2006   0.3145   13.866   1.0388   14.667   1.0721 -0.8009310 1.492800 
1 1 1   26   15   39 o   16.876   0.6264   2.9275   0.2092   3.3173   0.2907   2.5092   0.3011   18.079   0.8041   15.674   0.9606 2.404857 1.252721 
1 1 1   26   15   40 o   20.471   0.5837   4.2704   0.2389   4.3944   0.3399   4.1493   0.3360   20.768   0.8182   20.174   0.8328 0.5941925 1.167454 
1 1 1   26   15   41 o   17.147   0.6309   3.0137   0.2162   3.1590   0.3101   2.8763   0.3016   17.553   0.8834   16.741   0.9009 0.8119888 1.261736 
1 1 1   26   15   42 o   12.337   0.6864   1.5790   0.1688   1.6932   0.2367   1.4607   0.2409   12.812   0.9236   11.862   1.0155 0.9499760 1.372709 
1 1 1   26   15   43 o   14.937   0.5030   2.2798   0.1503   2.2616   0.2116   2.2983   0.2134   14.877   0.7113   14.997   0.7113 -0.1202774 1.005955 
1 1 1   26   15   44 o   11.085   0.6371   1.2785   0.1411   1.2719   0.2034   1.2847   0.1959   11.048   0.9208   11.122   0.8807 -0.7458305E-01 1.274119 
1 1 1   26   15   45 o   11.078   0.5667   1.2705   0.1246   1.2625   0.1662   1.2807   0.1883   11.061   0.7513   11.094   0.8487 -0.3216648E-01 1.133456 
1 1 1   26   15   46 o   3.1929   0.9869  -0.0022   0.1221   0.0561   0.1618  -0.0793   0.1860   3.3839   1.4187   3.0020   1.3724 0.3819132 1.973865 
1 1 1   26   15   47 o   10.740   0.5465   1.2070   0.1157   1.2298   0.1525   1.1761   0.1777   10.899   0.6994   10.580   0.8399 0.3197546 1.092961 
1 1 1   26   15   48 f   3.9248   0.9808   0.1715   0.0959   0.1541   0.1285   0.1934   0.1440   3.7549   1.3449   4.0947   1.4280 -0.3397171 1.961665 
1 1 1   26   15   49 o   3.1669   0.8755   0.0706   0.0851  -0.0079   0.1148   0.1662   0.1268   2.5481   1.1296   3.7856   1.3380 -1.237563 1.751094 
1 1 1   26   15   50 o   3.0886   0.8820   0.0842   0.0832   0.0891   0.1078   0.0772   0.1310   3.0622   1.2041   3.1150   1.2892 -0.5281806E-01 1.764064 
1 1 1   26   15   51 o   5.4945   0.6847   0.3420   0.0731   0.3835   0.1033   0.3003   0.1035   5.9184   0.8727   5.0706   1.0553 0.8478169 1.369338 
1 1 1   26   15   52 o   2.7728   0.7752   0.0543   0.0669   0.1136   0.0959  -0.0016   0.0932   3.2144   1.1610   2.3311   1.0277 0.8833137 1.550494 
1 1 1   26   15   53 o   2.7992   0.7587   0.0701   0.0610   0.0363   0.0864   0.1037   0.0862   2.5108   1.0435   3.0876   1.1018 -0.5767970 1.517495 
1 1 1   26   15   54 o   7.9993   0.2978   0.6639   0.0431   0.6782   0.0514   0.6300   0.0791   8.1850   0.3141   7.8136   0.5061 0.3713923 0.5956727 
1 1 1   26   15   55 o   2.7166   0.6724   0.0747   0.0479   0.1108   0.0641   0.0293   0.0720   3.1228   0.9458   2.3104   0.9560 0.8123333 1.344764 
1 1 1   26   15   56 o   1.8548   0.5977  -0.0323   0.0490  -0.0449   0.0671  -0.0180   0.0717   1.7436   0.8080   1.9660   0.8809 -0.2223397 1.195302 
1 1 1   26   15   57 f   2.2224   0.6559   0.0225   0.0481   0.0155   0.0637   0.0317   0.0735   2.0980   0.8852   2.3468   0.9683 -0.2487557 1.311888 
1 1 1   26   15   58 o   2.8610   0.7178   0.0861   0.0524   0.0619   0.0767   0.1072   0.0718   2.6364   1.0202   3.0855   1.0100 -0.4490297 1.435566 
1 1 1   26   15   59 o   2.6292   0.6435   0.0564   0.0483  -0.0217   0.0698   0.1283   0.0670   1.9166   0.8635   3.3419   0.9543 -1.425324 1.286981 
1 1 1   26   15   60 o   3.3881   0.6241   0.1271   0.0426   0.1591   0.0657   0.1038   0.0560   3.7415   0.8901   3.0348   0.8750 0.7066658 1.248196 
1 1 1   26   16    0 o   14.396   2.3368   2.3890   0.8273   2.3890   0.8273   2.3890   0.8273   14.396   3.3047   14.396   3.3047 0.000000 0.000000 
1 1 1   26   16    1 o   9.9131   2.4523   0.8961   0.6024   0.7621   0.8521   1.0299   0.8516   9.4923   3.4571   10.334   3.4791 -0.8417044 4.904677 
1 1 1   26   16    2 o   61.305   0.7193   37.568   0.8803   39.181   1.2932   36.174   1.2017   62.527   1.0341   60.084   1.0001 2.442905 1.438581 
1 1 1   26   16    3 o   44.283   0.8750   19.637   0.7699   19.973   1.1618   19.373   1.0279   44.613   1.3021   43.953   1.1693 0.6596985 1.750097 
1 1 1   26   16    4 o   50.854   0.8192   25.920   0.8275   26.060   1.2463   25.810   1.1067   50.969   1.2226   50.740   1.0906 0.2289810 1.638302 
1 1 1   26   16    5 o   35.499   0.9813   12.655   0.6964   12.609   1.0000   12.698   0.9703   35.434   1.4110   35.564   1.3642 -0.1297798 1.962636 
1 1 1   26   16    6 o   33.635   1.0526   11.351   0.7074   12.030   1.0215   10.725   0.9806   34.602   1.4761   32.668   1.5008 1.933746 2.105107 
1 1 1   26   16    7 o   49.711   0.8493   24.764   0.8411   24.481   1.1370   25.107   1.2500   49.404   1.1507   50.018   1.2495 -0.6143684 1.698665 
1 1 1   26   16    8 o   44.814   0.8428   20.153   0.7552   19.930   1.0744   20.371   1.0618   44.568   1.2054   45.060   1.1782 -0.4927940 1.685575 
1 1 1   26   16    9 o   15.426   2.2211   2.5089   0.6591   2.6513   0.9832   2.3925   0.8883   15.813   3.2205   15.038   3.0597 0.7749319 4.442253 
1 1 1   26   16   10 o   62.162   0.6613   38.727   0.8222   38.887   1.1596   38.566   1.1659   62.291   0.9308   62.032   0.9398 0.2592926 1.322695 
1 1 1   26   16   11 o   48.136   0.7119   23.219   0.6852   22.682   0.9548   23.790   0.9837   47.563   1.0038   48.709   1.0098 -1.146584 1.423805 
1 1 1   26   16   12 o   17.160   1.5998   2.9882   0.5481   3.0236   0.7553   2.9487   0.7964   17.276   2.1861   17.045   2.3362 0.2308865 3.199552 
1 1 1   26   16   13 o   22.279   1.2406   4.9946   0.5506   4.8771   0.7422   5.1382   0.8209   21.995   1.6873   22.562   1.8193 -0.5664577 2.481297 
1 1 1   26   16   14 o   13.144   2.0157   1.8315   0.5144   1.7331   0.7130   1.9383   0.7428   12.768   2.8633   13.519   2.8378 -0.7507763 4.031333 
1 1 1   26   16   15 o   42.655   0.7071   18.243   0.6030   18.031   0.8400   18.469   0.8662   42.401   0.9906   42.909   1.0093 -0.5087738 1.414235 
1 1 1   26   16   16 o   52.669   0.6225   27.806   0.6556   27.724   0.9198   27.892   0.9348   52.590   0.8745   52.748   0.8861 -0.1579781 1.244965 
1 1 1   26   16   17 o   37.265   0.7363   13.939   0.5486   14.305   0.7755   13.573   0.7762   37.757   1.0270   36.774   1.0554 0.9833565 1.472621 
1 1 1   26   16   18 o   45.289   0.6450   20.528   0.5834   19.796   0.7995   21.362   0.8533   44.429   0.8998   46.149   0.9245 -1.719582 1.290054 
1 1 1   26   16   19 o   43.773   0.6438   19.220   0.5636   18.976   0.7916   19.472   0.8027   43.491   0.9100   44.055   0.9110 -0.5640030 1.287693 
1 1 1   26   16   20 o   34.355   0.7239   11.855   0.4971   11.810   0.6910   11.903   0.7158   34.290   1.0075   34.420   1.0398 -0.1298065 1.447854 
1 1 1   26   16   21 o   18.855   1.1738   3.5911   0.4413   3.2227   0.6082   4.0009   0.6414   17.830   1.7055   19.880   1.6133 -2.050659 2.347654 
1 1 1   26   16   22 o   45.930   0.6030   21.142   0.5535   20.239   0.7660   22.128   0.8008   44.906   0.8529   46.954   0.8527 -2.047989 1.206049 
1 1 1   26   16   23 o   40.982   0.6052   16.863   0.4959   17.408   0.7030   16.324   0.6997   41.643   0.8440   40.321   0.8676 1.321388 1.210435 
1 1 1   26   16   24 o   31.624   0.6883   10.067   0.4348   10.463   0.6100   9.6580   0.6201   32.262   0.9454   30.986   1.0005 1.275808 1.376517 
1 1 1   26   16   25 f   15.374   1.2114   2.4045   0.3716   2.3464   0.5063   2.4723   0.5472   15.180   1.6677   15.567   1.7576 -0.3867531 2.422865 
1 1 1   26   16   26 o   25.825   0.7382   6.7178   0.3811   6.6083   0.5285   6.8363   0.5500   25.608   1.0319   26.042   1.0559 -0.4332066 1.476430 
1 1 1   26   16   27 o   17.231   0.9945   3.0001   0.3419   2.7845   0.4644   3.2553   0.5051   16.559   1.4022   17.903   1.4108 -1.343714 1.989097 
1 1 1   26   16   28 o   21.180   0.8059   4.5681   0.3387   5.0879   0.4715   4.0139   0.4869   22.451   1.0501   19.909   1.2228 2.542885 1.611781 
1 1 1   26   16   29 o   27.557   0.6735   7.6242   0.3699   7.2812   0.4984   8.0446   0.5518   26.877   0.9272   28.238   0.9771 -1.361589 1.347029 
1 1 1   26   16   30 o   14.678   1.0266   2.1841   0.2998   2.0383   0.3997   2.3716   0.4532   14.130   1.4142   15.225   1.4884 -1.094775 2.053117 
1 1 1   26   16   31 o   6.2701   1.6444   0.3124   0.2797   0.1517   0.3758   0.5121   0.4189   5.4261   2.2054   7.1141   2.4399 -1.687943 3.288892 
1 1 1   26   16   32 o   5.2487   1.5172   0.1078   0.2628   0.2729   0.3511  -0.1026   0.3964   5.7843   2.1971   4.7131   2.0930 1.071229 3.034421 
1 1 1   26   16   33 o   15.608   0.8360   2.4774   0.2590   2.4217   0.3439   2.5503   0.3936   15.424   1.1147   15.793   1.2461 -0.3694744 1.671948 
1 1 1   26   16   34 o   16.464   0.7699   2.7162   0.2509   2.2502   0.3332   3.3265   0.3813   14.851   1.1218   18.078   1.0546 -3.226450 1.539700 
1 1 1   26   16   35 o   18.376   0.6370   3.4352   0.2330   3.5310   0.3175   3.3233   0.3431   18.669   0.8503   18.083   0.9487 0.5859795 1.274054 
1 1 1   26   16   36 o   4.3824   1.3422  -0.0018   0.2172   0.0397   0.2960  -0.0503   0.3197   4.4572   1.8958   4.3076   1.9005 0.1495705 2.684371 
1 1 1   26   16   37 o   13.727   0.7797   1.9341   0.2126   1.9135   0.2839   1.9604   0.3207   13.665   1.0388   13.789   1.1629 -0.1244936 1.559362 
1 1 1   26   16   38 o   6.2644   1.3970   0.4395   0.1960   0.4701   0.2703   0.4056   0.2847   6.4534   1.9390   6.0755   2.0115 0.3778954 2.793916 
1 1 1   26   16   39 o   16.735   0.5709   2.8580   0.1909   2.7215   0.2680   2.9988   0.2721   16.323   0.8209   17.146   0.7935 -0.8231430 1.141714 
1 1 1   26   16   40 o   7.9977   1.0800   0.7095   0.1682   0.7955   0.2328   0.6157   0.2432   8.6415   1.3470   7.3539   1.6884 1.287646 2.159927 
1 1 1   26   16   41 o   14.331   0.5545   2.1076   0.1582   2.1174   0.2140   2.0958   0.2349   14.386   0.7436   14.276   0.8227 0.1094360 1.108948 
1 1 1   26   16   42 o   6.8076   1.1643   0.5441   0.1572   0.5931   0.2168   0.4897   0.2284   7.1860   1.5524   6.4291   1.7355 0.7568750 2.328539 
1 1 1   26   16   43 o   4.2935   1.1689   0.1529   0.1459   0.0547   0.1972   0.2715   0.2168   3.6594   1.5515   4.9276   1.7487 -1.268170 2.337747 
1 1 1   26   16   44 o   4.5611   1.1038   0.2300   0.1222   0.1780   0.1683   0.2881   0.1777   4.1617   1.5344   4.9606   1.5873 -0.7989120 2.207682 
1 1 1   26   16   45 o   13.565   0.4065   1.8627   0.1083   1.7862   0.1394   1.9795   0.1722   13.241   0.5263   13.889   0.6197 -0.6486530 0.8130696 
1 1 1   26   16   46 o   4.0156   0.9899   0.1757   0.0986   0.1280   0.1341   0.2318   0.1455   3.6008   1.3607   4.4305   1.4381 -0.8297257 1.979829 
1 1 1   26   16   47 o   11.629   0.4295   1.4055   0.0991   1.4473   0.1337   1.3544   0.1478   11.849   0.5640   11.408   0.6478 0.4408922 0.8589188 
1 1 1   26   16   48 o   7.2979   0.5747   0.5756   0.0831   0.5895   0.1111   0.5579   0.1251   7.4391   0.7467   7.1566   0.8739 0.2824473 1.149435 
1 1 1   26   16   49 o   9.1801   0.4460   0.9126   0.0779   1.0008   0.0996   0.7734   0.1251   9.8482   0.5057   8.5120   0.7349 1.336115 0.8920673 
1 1 1   26   16   50 o   2.6898   0.7951   0.0428   0.0719   0.0605   0.0957   0.0197   0.1089   2.7696   1.1181   2.6100   1.1308 0.1595190 1.590203 
1 1 1   26   16   51 o   4.7039   0.6791   0.2513   0.0617   0.2120   0.0839   0.2977   0.0911   4.2739   0.9982   5.1339   0.9210 -0.8600721 1.358212 
1 1 1   26   16   52 o   3.1668   0.7600   0.1126   0.0574   0.1050   0.0789   0.1211   0.0837   3.0772   1.0584   3.2564   1.0910 -0.1792629 1.520004 
1 1 1   26   16   53 o   2.1697   0.6701  -0.0052   0.0564  -0.0398   0.0803   0.0283   0.0791   1.9612   0.8987   2.3782   0.9943 -0.4170066 1.340249 
1 1 1   26   16   54 f   8.3320   0.2141   0.7106   0.0346   0.7403   0.0445   0.6649   0.0552   8.5684   0.2595   8.0955   0.3407 0.4728432 0.4282945 
1 1 1   26   16   55 o   2.5357   0.6700   0.0603   0.0460   0.0708   0.0652   0.0498   0.0648   2.6487   0.9572   2.4227   0.9376 0.2259672 1.339910 
1 1 1   26   16   56 o   3.0189   0.6464   0.0953   0.0424   0.0663   0.0540   0.1419   0.0685   2.5281   0.8754   3.5098   0.9514 -0.9817405 1.292850 
1 1 1   26   16   57 o   1.9890   0.5891   0.0103   0.0412   0.0382   0.0535  -0.0303   0.0646   2.1907   0.8514   1.7873   0.8143 0.4033846 1.178103 
1 1 1   26   16   58 o   2.1208   0.6257   0.0189   0.0446   0.0036   0.0643   0.0330   0.0618   2.0124   0.8704   2.2293   0.8990 -0.2168951 1.251303 
1 1 1   26   17    0 o   24.075   1.1543   5.8968   0.7786   5.8968   0.7786   5.8968   0.7786   24.075   1.6324   24.075   1.6324 0.000000 0.000000 
1 1 1   26   17    1 o   28.359   0.9961   8.0910   0.5644   7.9801   0.8137   8.1938   0.7835   28.167   1.4443   28.550   1.3722 -0.3826675 1.992228 
1 1 1   26   17    2 o   22.062   1.2462   4.9158   0.5492   4.6847   0.7825   5.1400   0.7709   21.545   1.8160   22.580   1.7071 -1.034901 2.492409 
1 1 1   26   17    3 o   35.952   0.8777   12.966   0.6279   13.135   0.9393   12.829   0.8443   36.157   1.2989   35.748   1.1809 0.4090195 1.755468 
1 1 1   26   17    4 o   14.406   1.9741   2.1541   0.5565   2.5615   0.8087   1.7875   0.7670   15.859   2.5498   12.954   3.0145 2.905182 3.948252 
1 1 1   26   17    5 o   25.959   1.0914   6.7773   0.5660   6.6344   0.7791   6.9371   0.8237   25.672   1.5174   26.246   1.5691 -0.5732651 2.182806 
1 1 1   26   17    6 o   18.774   1.5320   3.5766   0.5677   2.8594   0.7848   4.3637   0.8222   16.777   2.3390   20.771   1.9792 -3.994741 3.063959 
1 1 1   26   17    7 o   26.396   1.2006   6.9969   0.6266   6.8341   0.8220   7.2226   0.9681   26.046   1.5780   26.746   1.8098 -0.6993523 2.401139 
1 1 1   26   17    8 o   18.135   1.5365   3.3473   0.5544   2.9673   0.7856   3.7242   0.7824   17.091   2.2983   19.179   2.0398 -2.087828 3.072908 
1 1 1   26   17    9 o   34.017   0.9481   11.642   0.6426   11.548   0.9488   11.722   0.8735   33.881   1.4001   34.153   1.2788 -0.2718811 1.896255 
1 1 1   26   17   10 o   12.262   2.2073   1.6111   0.5441   1.4678   0.7807   1.7464   0.7587   11.737   3.2271   12.788   3.0126 -1.050494 4.414698 
1 1 1   26   17   11 o   34.706   0.8799   12.103   0.6107   12.201   0.8715   12.009   0.8560   34.843   1.2505   34.568   1.2380 0.2746696 1.759724 
1 1 1   26   17   12 o   43.794   0.7438   19.253   0.6514   18.802   0.9214   19.703   0.9209   43.279   1.0645   44.308   1.0392 -1.029484 1.487671 
1 1 1   26   17   13 o   23.717   1.1006   5.6936   0.5157   5.8122   0.6826   5.5359   0.7872   24.023   1.4208   23.412   1.6812 0.6111870 2.201179 
1 1 1   26   17   14 o   57.070   0.6007   32.660   0.6855   32.690   0.9608   32.628   0.9784   57.099   0.8414   57.041   0.8577 0.5764389E-01 1.201459 
1 1 1   26   17   15 o   35.669   0.7261   12.736   0.5171   11.966   0.7078   13.617   0.7574   34.517   1.0252   36.821   1.0285 -2.304920 1.452192 
1 1 1   26   17   16 o   17.180   1.3090   3.0081   0.4480   3.2176   0.6224   2.7830   0.6453   17.817   1.7465   16.543   1.9503 1.274336 2.618040 
1 1 1   26   17   17 o   22.611   0.9813   5.1680   0.4428   5.3321   0.6128   4.9887   0.6405   22.995   1.3326   22.226   1.4408 0.7686138 1.962572 
1 1 1   26   17   18 o   26.165   0.8482   6.9120   0.4428   7.2443   0.6152   6.5549   0.6377   26.827   1.1466   25.503   1.2502 1.324093 1.696368 
1 1 1   26   17   19 o   17.424   1.1672   3.0799   0.4063   3.0930   0.5620   3.0655   0.5880   17.469   1.6085   17.378   1.6919 0.9006119E-01 2.334482 
1 1 1   26   17   20 o   6.5947   1.8736   0.2327   0.3783   0.3016   0.5287   0.1604   0.5415   6.7917   2.6676   6.3977   2.6315 0.3939857 3.747134 
1 1 1   26   17   21 o   14.863   1.2495   2.2573   0.3703   2.3520   0.5116   2.1531   0.5368   15.205   1.6823   14.522   1.8481 0.6826696 2.499088 
1 1 1   26   17   22 o   25.961   0.7368   6.8070   0.3814   7.3019   0.5347   6.2940   0.5443   26.933   0.9926   24.988   1.0892 1.944660 1.473656 
1 1 1   26   17   23 o   20.578   0.8815   4.2574   0.3612   3.7424   0.4921   4.8593   0.5319   19.231   1.2794   21.926   1.2130 -2.695652 1.763001 
1 1 1   26   17   24 o   6.3994   1.7513   0.2674   0.3303   0.4671   0.4565   0.0478   0.4786   7.1036   2.5360   5.6953   2.4161 1.408316 3.502662 
1 1 1   26   17   25 o   25.689   0.6815   6.6690   0.3491   6.9801   0.4832   6.3292   0.5049   26.327   0.9176   25.051   1.0078 1.275734 1.362964 
1 1 1   26   17   26 o   8.1059   1.7538   0.7037   0.3108   0.7509   0.4152   0.6434   0.4688   8.3355   2.3748   7.8763   2.5813 0.4591532 3.507582 
1 1 1   26   17   27 o   27.659   0.6023   7.6682   0.3313   7.3668   0.4424   8.0534   0.5001   27.051   0.8177   28.268   0.8845 -1.216446 1.204572 
1 1 1   26   17   28 o   8.9556   1.6300   0.8643   0.2994   0.6130   0.4059   1.1641   0.4434   7.5845   2.3959   10.327   2.2107 -2.742198 3.259967 
1 1 1   26   17   29 o   24.010   0.6550   5.8329   0.3142   5.9816   0.4383   5.6757   0.4506   24.332   0.9007   23.687   0.9511 0.6441612 1.309955 
1 1 1   26   17   30 o   9.2856   1.4640   0.9365   0.2646   0.8252   0.3568   1.0727   0.3944   8.6638   2.0817   9.9074   2.0590 -1.243631 2.927974 
1 1 1   26   17   31 o   11.581   1.1200   1.3968   0.2564   1.4290   0.3405   1.3545   0.3897   11.771   1.4463   11.391   1.7105 0.3797188 2.239986 
1 1 1   26   17   32 o   18.320   0.7611   3.4221   0.2764   3.4285   0.3675   3.4138   0.4193   18.363   1.0006   18.277   1.1470 0.8659172E-01 1.522122 
1 1 1   26   17   33 o   18.146   0.8902   3.3210   0.3044   3.5967   0.5365   3.1901   0.3696   18.609   1.4415   17.682   1.0450 0.9265556 1.780500 
1 1 1   26   17   34 o   9.6399   1.2055   0.9984   0.2264   1.0071   0.3069   0.9879   0.3353   9.7932   1.5668   9.4866   1.8325 0.3065643 2.410989 
1 1 1   26   17   35 o   7.5671   1.3728   0.6455   0.2105   0.5364   0.2962   0.7569   0.2991   6.9057   2.0187   8.2286   1.8610 -1.322892 2.745667 
1 1 1   26   17   36 o   4.4154   1.3338   0.0412   0.2033   0.0004   0.2588   0.1070   0.3288   4.0026   1.7387   4.8281   2.0230 -0.8254786 2.667551 
1 1 1   26   17   37 o   4.9493   1.2711   0.2004   0.1719   0.0423   0.2308   0.3973   0.2575   3.9482   1.6765   5.9504   1.9112 -2.002184 2.542282 
1 1 1   26   17   38 o   4.3747   1.2604   0.1185   0.1704   0.0911   0.2189   0.1605   0.2714   4.0677   1.6730   4.6817   1.8856 -0.6140170 2.520813 
1 1 1   26   17   39 o   11.395   0.6794   1.3497   0.1537   1.3633   0.2062   1.3328   0.2307   11.487   0.8975   11.304   1.0202 0.1821795 1.358788 
1 1 1   26   17   40 o   3.0586   0.9998  -0.1379   0.1438  -0.2130   0.1939  -0.0462   0.2144   2.7124   1.2941   3.4047   1.5244 -0.6923361 1.999689 
1 1 1   26   17   41 o   3.8792   1.0907   0.0939   0.1315  -0.0071   0.1795   0.2110   0.1933   3.2581   1.4316   4.5004   1.6458 -1.242248 2.181313 
1 1 1   26   17   42 o   3.7431   1.0833   0.0925   0.1294   0.0580   0.1795   0.1297   0.1866   3.5330   1.4883   3.9532   1.5745 -0.4201849 2.166623 
1 1 1   26   17   43 o   3.4226   1.0191   0.0412   0.1222   0.1258   0.1738  -0.0414   0.1718   3.8353   1.5222   3.0099   1.3555 0.8254724 2.038265 
1 1 1   26   17   44 o   5.5001   1.0463   0.3635   0.1181   0.3150   0.1629   0.4173   0.1716   5.1052   1.4984   5.8949   1.4607 -0.7896690 2.092587 
1 1 1   26   17   45 o   4.7463   1.0265   0.2724   0.1081   0.3464   0.1589   0.2086   0.1475   5.2932   1.4564   4.1993   1.4470 1.093951 2.053041 
1 1 1   26   17   46 o   2.5394   0.8096  -0.0375   0.0880  -0.0897   0.1196   0.0243   0.1300   2.2337   1.0482   2.8451   1.2342 -0.6114337 1.619279 
1 1 1   26   17   47 o   4.1617   0.9127   0.2151   0.0842   0.2425   0.1207   0.1892   0.1175   4.4032   1.2890   3.9203   1.2924 0.4829512 1.825383 
1 1 1   26   17   48 o   2.9159   0.8324   0.0696   0.0759   0.0930   0.1013   0.0396   0.1146   3.0572   1.1745   2.7746   1.1798 0.2825611 1.664710 
1 1 1   26   17   49 o   2.7838   0.7938   0.0616   0.0682   0.0747   0.0943   0.0471   0.0989   2.8699   1.1267   2.6977   1.1185 0.1721559 1.587566 
1 1 1   26   17   50 o   3.3429   0.7908   0.1281   0.0623   0.1137   0.0859   0.1440   0.0903   3.1853   1.1037   3.5006   1.1327 -0.3152487 1.581519 
1 1 1   26   17   51 o   4.1488   0.6853   0.1979   0.0559   0.1794   0.0768   0.2187   0.0814   3.9342   0.9793   4.3634   0.9589 -0.4292965 1.370594 
1 1 1   26   17   52 o   3.1539   0.7193   0.1131   0.0516   0.1155   0.0712   0.1105   0.0748   3.1806   1.0032   3.1273   1.0311 0.5327892E-01 1.438657 
1 1 1   26   17   53 o   2.4158   0.6622   0.0373   0.0486  -0.0080   0.0667   0.0884   0.0709   1.9623   0.8665   2.8693   1.0016 -0.9069427 1.324391 
1 1 1   26   17   54 o   3.4332   0.6378   0.1344   0.0444   0.1282   0.0624   0.1408   0.0632   3.3513   0.9082   3.5151   0.8958 -0.1637955 1.275683 
1 1 1   26   17   55 o   4.4130   0.4409   0.2043   0.0373   0.1577   0.0504   0.2611   0.0556   3.8114   0.6856   5.0146   0.5544 -1.203151 0.8817353 
1 1 1   26   17   56 o   2.0776   0.6299   0.0040   0.0479  -0.0249   0.0683   0.0320   0.0672   1.8752   0.8490   2.2801   0.9307 -0.4049199 1.259751 
1 1 1   26   17   57 o   2.1955   0.6298   0.0280   0.0437   0.0100   0.0610   0.0470   0.0626   2.0174   0.8595   2.3736   0.9207 -0.3562155 1.259570 
1 1 1   26   18    0 o   41.573   0.6857   17.339   0.8052   17.339   0.8052   17.339   0.8052   41.573   0.9697   41.573   0.9697 0.000000 0.000000 
1 1 1   26   18    1 o   9.6793   2.0540   0.8848   0.4732   1.5546   0.6854   0.2750   0.6540   12.062   2.8775   7.2970   2.9320 4.764515 4.108086 
1 1 1   26   18    2 o   26.855   0.9888   7.2984   0.5278   6.8387   0.7750   7.6962   0.7208   26.050   1.4875   27.660   1.3030 -1.609756 1.977514 
1 1 1   26   18    3 f   26.471   0.9603   7.0523   0.5084   7.0002   0.7160   7.1053   0.7220   26.372   1.3574   26.569   1.3587 -0.1971188 1.920595 
1 1 1   26   18    4 o   30.038   0.8802   9.0679   0.5273   8.1679   0.7345   10.025   0.7574   28.495   1.2888   31.581   1.1992 -3.086189 1.760376 
1 1 1   26   18    5 o   8.5416   2.0850   0.5831   0.4771   1.1382   0.6688   0.0081   0.6807   10.385   3.0323   6.6979   2.8626 3.687391 4.170062 
1 1 1   26   18    6 o   17.104   1.4206   2.9682   0.4846   2.9446   0.6601   2.9959   0.7137   17.039   1.9372   17.168   2.0785 -0.1295452 2.841230 
1 1 1   26   18    7 o   33.730   0.7867   11.432   0.5307   11.371   0.7444   11.494   0.7567   33.641   1.1064   33.820   1.1187 -0.1795807 1.573467 
1 1 1   26   18    8 o   36.587   0.7972   13.253   0.5747   12.359   0.7413   14.601   0.9098   35.075   1.0568   38.100   1.1940 -3.024986 1.594486 
1 1 1   26   18    9 o   10.259   2.1809   1.1123   0.4838   1.0504   0.7024   1.1681   0.6673   10.044   3.1478   10.474   3.0194 -0.4303989 4.361855 
1 1 1   26   18   10 o   18.054   1.3302   3.3330   0.4757   2.8244   0.6749   3.8353   0.6707   16.654   2.0263   19.455   1.7239 -2.801186 2.660357 
1 1 1   26   18   11 o   31.045   0.8215   9.7000   0.5099   9.4687   0.7213   9.9311   0.7211   30.673   1.1758   31.417   1.1475 -0.7447109 1.642938 
1 1 1   26   18   12 o   19.061   1.2188   3.6907   0.4639   3.8605   0.6497   3.5142   0.6626   19.518   1.6645   18.604   1.7808 0.9137287 2.437566 
1 1 1   26   18   13 o   11.179   2.0744   1.3617   0.4836   1.7623   0.6698   0.9253   0.6990   12.817   2.6978   9.5412   3.1520 3.275701 4.148872 
1 1 1   26   18   14 o   20.672   1.1500   4.3350   0.4752   4.1850   0.6754   4.4820   0.6686   20.312   1.6626   21.033   1.5894 -0.7211170 2.300078 
1 1 1   26   18   15 o   9.7525   2.0559   1.0013   0.4351   1.2144   0.6288   0.8054   0.6028   10.602   2.8878   8.9031   2.9271 1.698859 4.111852 
1 1 1   26   18   16 o   19.788   1.0865   3.9605   0.4294   4.1449   0.6268   3.7973   0.5895   20.219   1.5501   19.357   1.5228 0.8615856 2.172974 
1 1 1   26   18   17 o   8.1956   1.9156   0.6759   0.3694   0.8029   0.5105   0.5363   0.5351   8.7300   2.6731   7.6612   2.7446 1.068798 3.831201 
1 1 1   26   18   18 o   28.612   0.6974   8.2286   0.3988   7.9154   0.5520   8.5707   0.5769   28.043   0.9842   29.180   0.9885 -1.136959 1.394871 
1 1 1   26   18   19 o   22.209   0.8304   4.9768   0.3686   4.8609   0.5100   5.1035   0.5333   21.941   1.1622   22.477   1.1864 -0.5363693 1.660797 
1 1 1   26   18   20 o   22.761   0.7929   5.2268   0.3605   5.1621   0.4957   5.2993   0.5251   22.616   1.0959   22.905   1.1464 -0.2887764 1.585898 
1 1 1   26   18   21 o   25.556   0.7093   6.6094   0.3610   6.9447   0.4966   6.2335   0.5257   26.257   0.9456   24.854   1.0575 1.403307 1.418609 
1 1 1   26   18   22 o   20.370   0.8077   4.1957   0.3285   4.1842   0.4510   4.2086   0.4793   20.347   1.1082   20.393   1.1752 -0.4582405E-01 1.615307 
1 1 1   26   18   23 o   26.062   0.6762   6.8531   0.3509   6.8849   0.4746   6.8147   0.5210   26.139   0.9079   25.984   1.0025 0.1552067 1.352499 
1 1 1   26   18   24 o   28.289   0.6143   8.0587   0.3466   7.9950   0.4720   8.1333   0.5106   28.175   0.8376   28.402   0.8988 -0.2274303 1.228561 
1 1 1   26   18   25 o   22.750   0.6853   5.2001   0.3103   4.9397   0.4150   5.5301   0.4673   22.115   0.9383   23.384   0.9991 -1.268822 1.370608 
1 1 1   26   18   26 o   16.847   0.8520   2.8882   0.2866   2.8559   0.3930   2.9248   0.4188   16.755   1.1727   16.939   1.2363 -0.1848736 1.704055 
1 1 1   26   18   27 o   7.2222   1.6515   0.5584   0.2758   0.6551   0.3636   0.4272   0.4233   7.7296   2.2290   6.7149   2.4374 1.014693 3.302916 
1 1 1   26   18   28 o   5.7966   1.5828   0.1862   0.2727  -0.0458   0.3625   0.4891   0.4141   4.6503   2.0388   6.9429   2.4216 -2.292619 3.165568 
1 1 1   26   18   29 o   6.2044   1.5549   0.3654   0.2498   0.5177   0.3431   0.1936   0.3643   6.9308   2.2042   5.4780   2.1936 1.452768 3.109759 
1 1 1   26   18   30 o   27.547   0.5024   7.6528   0.2759   7.6105   0.3750   7.7027   0.4073   27.474   0.6825   27.621   0.7374 -0.1470642 1.004758 
1 1 1   26   18   31 o   9.8164   1.1446   1.0500   0.2139   1.2395   0.2924   0.8320   0.3137   10.945   1.3357   8.6873   1.8593 2.258156 2.289295 
1 1 1   26   18   32 o   26.802   0.5177   7.2929   0.2717   7.1279   0.4277   7.4046   0.3518   26.514   0.8065   27.090   0.6493 -0.5751324 1.035401 
1 1 1   26   18   33 o   11.328   0.8378   1.3219   0.1886   1.2762   0.2513   1.3810   0.2855   11.122   1.1297   11.534   1.2375 -0.4120302 1.675640 
1 1 1   26   18   34 o   4.6246   1.2958   0.1579   0.1774   0.1481   0.2422   0.1692   0.2607   4.5250   1.7966   4.7242   1.8677 -0.1992574 2.591529 
1 1 1   26   18   35 o   3.5043   1.1487  -0.1821   0.1866  -0.2292   0.2389  -0.1084   0.2987   3.1115   1.4657   3.8970   1.7690 -0.7854936 2.297313 
1 1 1   26   18   36 f   7.4478   1.1217   0.6305   0.1620   0.7079   0.2224   0.5429   0.2364   8.0172   1.4390   6.8783   1.7211 1.138919 2.243413 
1 1 1   26   18   37 o   4.8181   1.2096   0.2401   0.1499   0.3151   0.2045   0.1530   0.2203   5.2880   1.7037   4.3482   1.7176 0.9397988 2.419193 
1 1 1   26   18   38 o   5.1047   1.1889   0.2935   0.1433   0.3588   0.1982   0.2220   0.2073   5.5603   1.6583   4.6490   1.7040 0.9112968 2.377736 
1 1 1   26   18   39 o   16.681   0.4339   2.8363   0.1432   2.8259   0.1889   2.8504   0.2194   16.669   0.5667   16.693   0.6571 -0.2416801E-01 0.8677370 
1 1 1   26   18   40 o   13.653   0.5404   1.9297   0.1474   1.8196   0.2084   2.0399   0.2085   13.249   0.7864   14.056   0.7415 -0.8068037 1.080889 
1 1 1   26   18   41 o   4.6152   1.0864   0.2435   0.1170   0.2219   0.1576   0.2700   0.1746   4.4283   1.4965   4.8021   1.5753 -0.3737769 2.172821 
1 1 1   26   18   42 o   7.8365   0.7004   0.6649   0.1082   0.7081   0.1447   0.6103   0.1627   8.1810   0.8846   7.4919   1.0861 0.6890855 1.400747 
1 1 1   26   18   43 o   2.6418   0.8496  -0.0755   0.1013  -0.1696   0.1392   0.0302   0.1476   2.2173   1.0671   3.0663   1.3223 -0.8489902 1.699145 
1 1 1   26   18   44 o   12.305   0.4739   1.5721   0.1123   1.6356   0.1871   1.5363   0.1403   12.425   0.7528   12.184   0.5759 0.2405128 0.9478539 
1 1 1   26   18   45 o   2.8235   0.8725   0.0237   0.0933   0.0187   0.1326   0.0287   0.1312   2.8040   1.2313   2.8430   1.2366 -0.3899646E-01 1.745039 
1 1 1   26   18   46 o   5.7404   0.7910   0.3848   0.0887   0.3002   0.1219   0.4797   0.1292   4.9415   1.2356   6.5392   0.9880 -1.597647 1.581993 
1 1 1   26   18   47 o   4.6574   0.8589   0.2651   0.0810   0.2902   0.1170   0.2421   0.1122   4.8780   1.2047   4.4367   1.2246 0.4412360 1.717780 
1 1 1   26   18   48 o   2.9404   0.8135   0.0763   0.0696   0.0500   0.0931   0.1095   0.1046   2.6711   1.0938   3.2098   1.2044 -0.5386901 1.626993 
1 1 1   26   18   49 o   3.2326   0.7824   0.1179   0.0615   0.1390   0.0854   0.0952   0.0886   3.4481   1.0998   3.0170   1.1130 0.4311125 1.564745 
1 1 1   26   18   50 o   3.4502   0.7314   0.1374   0.0570   0.1859   0.0798   0.0869   0.0814   3.9961   1.0001   2.9042   1.0675 1.091906 1.462811 
1 1 1   26   18   51 o   2.6395   0.7095   0.0644   0.0521   0.0778   0.0716   0.0492   0.0760   2.7607   1.0022   2.5183   1.0044 0.2423384 1.418937 
1 1 1   26   18   52 o   3.4956   0.6550   0.1402   0.0483   0.1872   0.0682   0.0930   0.0684   4.0777   0.8627   2.9134   0.9858 1.164282 1.309988 
1 1 1   26   18   53 o   3.5102   0.6103   0.1416   0.0445   0.1957   0.0622   0.0848   0.0636   4.2195   0.7650   2.8009   0.9510 1.418525 1.220521 
1 1 1   26   18   54 o   5.4699   0.3078   0.3089   0.0327   0.3179   0.0418   0.2947   0.0523   5.5901   0.3737   5.3496   0.4891 0.2404761 0.6155261 
1 1 1   26   18   55 o   2.7234   0.6035   0.0803   0.0371   0.0615   0.0513   0.1010   0.0537   2.4496   0.8524   2.9972   0.8547 -0.5476167 1.207079 
1 1 1   26   18   56 o   2.2224   0.5991   0.0417   0.0365   0.0387   0.0474   0.0461   0.0573   2.1303   0.8076   2.3145   0.8853 -0.1842587 1.198285 
1 1 1   26   19    0 o   5.0414   2.1904   0.2431   0.5901   0.2431   0.5901   0.2431   0.5901   5.0414   3.0977   5.0414   3.0977 0.000000 0.000000 
1 1 1   26   19    1 o   33.013   0.7538   10.934   0.4961   11.285   0.7359   10.640   0.6718   33.493   1.0986   32.533   1.0325 0.9599800 1.507619 
1 1 1   26   19    2 o   35.127   0.6926   12.399   0.4866   12.355   0.6912   12.442   0.6851   35.065   0.9856   35.190   0.9734 -0.1248703 1.385211 
1 1 1   26   19    3 o   24.894   0.8970   6.2482   0.4465   6.1392   0.6326   6.3565   0.6303   24.675   1.2818   25.113   1.2550 -0.4370975 1.793924 
1 1 1   26   19    4 o   16.453   1.3038   2.7531   0.4288   2.7311   0.5965   2.7766   0.6169   16.389   1.8199   16.517   1.8675 -0.1286621 2.607606 
1 1 1   26   19    5 o   47.627   0.6298   22.772   0.5996   22.662   0.8352   22.889   0.8614   47.510   0.8790   47.743   0.9021 -0.2324715 1.259556 
1 1 1   26   19    6 f   12.225   1.7584   1.5693   0.4229   1.2737   0.5848   1.8934   0.6124   10.870   2.6990   13.581   2.2545 -2.710343 3.516711 
1 1 1   26   19    7 o   21.064   1.0241   4.5096   0.4292   4.8614   0.5943   4.1263   0.6203   21.941   1.3544   20.186   1.5365 1.755051 2.048209 
1 1 1   26   19    8 o   17.881   1.2007   3.2381   0.4264   3.1676   0.5677   3.3293   0.6458   17.673   1.6062   18.089   1.7851 -0.4158993 2.401341 
1 1 1   26   19    9 o   28.697   0.7579   8.2976   0.4344   8.5035   0.6035   8.0764   0.6257   29.072   1.0380   28.321   1.1047 0.7509346 1.515830 
1 1 1   26   19   10 o   17.257   1.1669   3.0186   0.4023   2.8494   0.5537   3.2078   0.5854   16.746   1.6532   17.769   1.6473 -1.023018 2.333781 
1 1 1   26   19   11 o   34.317   0.6497   11.807   0.4453   11.276   0.6097   12.414   0.6518   33.494   0.9102   35.140   0.9275 -1.645405 1.299463 
1 1 1   26   19   12 o   21.883   0.9356   4.8394   0.4079   4.2901   0.5670   5.4285   0.5872   20.586   1.3771   23.179   1.2667 -2.592430 1.871125 
1 1 1   26   19   13 f   11.321   1.8128   1.3814   0.4008   1.2657   0.5463   1.5161   0.5898   10.804   2.5635   11.837   2.5638 -1.032904 3.625509 
1 1 1   26   19   14 o   6.3743   1.8312   0.1770   0.3717   0.3537   0.5272   0.0024   0.5241   6.9272   2.6757   5.8215   2.5008 1.105741 3.662422 
1 1 1   26   19   15 o   16.188   1.1449   2.6718   0.3703   2.5076   0.5188   2.8423   0.5286   15.674   1.6549   16.702   1.5825 -1.027803 2.289767 
1 1 1   26   19   16 o   20.041   0.9788   4.0726   0.3921   4.2589   0.5652   3.8997   0.5444   20.484   1.3797   19.599   1.3888 0.8846912 1.957615 
1 1 1   26   19   17 o   15.411   1.2153   2.4328   0.3746   2.4032   0.5272   2.4631   0.5323   15.316   1.7210   15.506   1.7163 -0.1907005 2.430557 
1 1 1   26   19   18 o   9.1564   1.8369   0.9102   0.3539   1.0454   0.5061   0.7808   0.4950   9.7697   2.5594   8.5432   2.6356 1.226525 3.673834 
1 1 1   26   19   19 o   21.340   0.8677   4.6173   0.3703   4.6287   0.5262   4.6061   0.5213   21.365   1.2314   21.315   1.2228 0.5009842E-01 1.735361 
1 1 1   26   19   20 o   10.098   1.6086   1.1070   0.3174   0.9926   0.4380   1.2336   0.4606   9.5299   2.3174   10.665   2.2315 -1.135275 3.217135 
1 1 1   26   19   21 o   16.075   0.9925   2.6381   0.3188   2.6081   0.4406   2.6709   0.4619   15.986   1.3780   16.165   1.4287 -0.1790924 1.985000 
1 1 1   26   19   22 o   14.801   1.0211   2.2351   0.3015   2.1007   0.4092   2.3948   0.4460   14.320   1.4286   15.282   1.4594 -0.9615536 2.042233 
1 1 1   26   19   23 o   17.322   0.9016   3.0798   0.3090   3.1874   0.4126   2.9423   0.4663   17.698   1.1656   16.946   1.3759 0.7518024 1.803279 
1 1 1   26   19   24 o   6.6521   1.6296   0.4180   0.2834   0.6589   0.3830   0.1267   0.4212   7.7544   2.3037   5.5499   2.3053 2.204492 3.259113 
1 1 1   26   19   25 o   21.740   0.6934   4.8365   0.2986   5.3418   0.4112   4.2726   0.4344   22.977   0.8948   20.502   1.0595 2.475636 1.386843 
1 1 1   26   19   26 f   13.553   0.9500   1.8986   0.2561   2.0066   0.3515   1.7764   0.3739   13.990   1.2564   13.117   1.4254 0.8731823 1.900049 
1 1 1   26   19   27 f   4.0908   1.3014  -0.1171   0.2228  -0.0903   0.3002  -0.1500   0.3325   4.0623   1.8118   4.1194   1.8688 -0.5709934E-01 2.602871 
1 1 1   26   19   28 o   14.237   0.7633   2.0687   0.2163   2.0386   0.2911   2.1058   0.3232   14.136   1.0297   14.339   1.1270 -0.2028360 1.526556 
1 1 1   26   19   29 o   7.4724   1.3618   0.6179   0.2045   0.5592   0.2757   0.6897   0.3049   7.0901   1.9037   7.8547   1.9479 -0.7645459 2.723682 
1 1 1   26   19   30 o   14.624   0.6848   2.1937   0.1992   2.2820   0.2714   2.0907   0.2933   14.963   0.9068   14.284   1.0265 0.6788111 1.369665 
1 1 1   26   19   31 o   8.2612   1.2103   0.7560   0.1975   1.0020   0.2833   0.5237   0.2754   9.7331   1.4556   6.7893   1.9341 2.943799 2.420663 
1 1 1   26   19   32 o   3.5057   1.1284  -0.1168   0.1751  -0.0537   0.2342  -0.1968   0.2636   3.6069   1.6048   3.4045   1.5867 0.2023845 2.256740 
1 1 1   26   19   33 o   4.2561   1.2121   0.1076   0.1608   0.0311   0.2199   0.1956   0.2358   3.8122   1.6281   4.7001   1.7961 -0.8878403 2.424211 
1 1 1   26   19   34 o   10.058   0.8362   1.1114   0.1596   1.2873   0.2083   0.8608   0.2486   11.162   0.9330   8.9548   1.3880 2.207294 1.672389 
1 1 1   26   19   35 o   7.6191   0.9758   0.6422   0.1443   0.7060   0.1985   0.5708   0.2101   8.1444   1.2185   7.0938   1.5245 1.050604 1.951680 
1 1 1   26   19   36 o   9.8037   0.7241   1.0101   0.1419   1.0474   0.2013   0.9733   0.2001   9.9912   1.0075   9.6161   1.0402 0.3750572 1.448160 
1 1 1   26   19   37 o   6.6534   0.9706   0.4901   0.1276   0.3276   0.1721   0.6885   0.1902   5.3087   1.5346   7.9981   1.1888 -2.689310 1.941177 
1 1 1   26   19   38 o   4.6122   1.1118   0.2402   0.1230   0.2467   0.1670   0.2325   0.1818   4.6528   1.5406   4.5716   1.6035 0.8121777E-01 2.223615 
1 1 1   26   19   39 o   17.806   0.3469   3.2433   0.1217   3.3672   0.1607   3.0769   0.1863   18.235   0.4407   17.378   0.5359 0.8561230 0.6938310 
1 1 1   26   19   40 o   16.329   0.4244   2.7336   0.1378   2.7745   0.2069   2.7009   0.1847   16.417   0.6301   16.241   0.5688 0.1763172 0.8488700 
1 1 1   26   19   41 o   5.4648   0.9392   0.3593   0.1019   0.3939   0.1380   0.3178   0.1510   5.8245   1.2237   5.1052   1.4251 0.7193022 1.878418 
1 1 1   26   19   42 o   3.2833   0.9361   0.0905   0.0943   0.0717   0.1271   0.1134   0.1405   3.1120   1.2767   3.4545   1.3694 -0.3425083 1.872237 
1 1 1   26   19   43 f   5.3864   0.8288   0.3430   0.0868   0.2765   0.1168   0.4251   0.1298   4.7568   1.2217   6.0161   1.1204 -1.259300 1.657669 
1 1 1   26   19   44 o   2.4073   0.7686  -0.0519   0.0836   0.0414   0.1156  -0.1543   0.1211   2.7931   1.1862   2.0214   0.9777 0.7717404 1.537214 
1 1 1   26   19   45 o   3.9084   0.7994   0.1800   0.0769   0.2957   0.1050   0.0462   0.1129   5.0142   1.0783   2.8027   1.1805 2.211466 1.598875 
1 1 1   26   19   46 o   3.0385   0.8378   0.0739   0.0774   0.0070   0.1066   0.1485   0.1125   2.5168   1.1045   3.5602   1.2600 -1.043399 1.675537 
1 1 1   26   19   47 o   2.5671   0.7805   0.0204   0.0732   0.0472   0.0983  -0.0129   0.1097   2.6940   1.1160   2.4402   1.0915 0.2537928 1.561079 
1 1 1   26   19   48 o   3.9530   0.8211   0.1882   0.0705   0.2293   0.0997   0.1472   0.0996   4.3710   1.1317   3.5351   1.1900 0.8359609 1.642221 
1 1 1   26   19   49 o   1.9994   0.6648  -0.0871   0.0701  -0.0327   0.0922  -0.1613   0.1077   2.1494   0.9776   1.8495   0.9012 0.2998997 1.329666 
1 1 1   26   19   50 o   2.0681   0.6529  -0.0154   0.0551  -0.0026   0.0759  -0.0297   0.0802   2.1224   0.9318   2.0137   0.9148 0.1086681 1.305822 
1 1 1   26   19   51 o   4.2565   0.5801   0.2004   0.0475   0.1795   0.0647   0.2249   0.0700   4.0040   0.8347   4.5091   0.8058 -0.5050979 1.160218 
1 1 1   26   19   52 o   8.5276   0.1906   0.7404   0.0322   0.8163   0.0443   0.6555   0.0469   9.0012   0.2462   8.0541   0.2910 0.9470949 0.3811443 
1 1 1   26   19   53 o   2.0565   0.6119   0.0153   0.0428   0.0134   0.0607   0.0172   0.0605   2.0415   0.8629   2.0714   0.8678 -0.2992392E-01 1.223796 
1 1 1   26   19   54 o   3.0026   0.5895   0.1012   0.0366   0.1017   0.0520   0.1007   0.0516   3.0090   0.8356   2.9961   0.8318 0.1290941E-01 1.179046 
1 1 1   26   20    0 o   43.655   0.5594   19.117   0.6902   19.117   0.6902   19.117   0.6902   43.655   0.7911   43.655   0.7911 0.000000 0.000000 
1 1 1   26   20    1 o   32.111   0.6629   10.365   0.4255   10.731   0.6115   10.022   0.5926   32.660   0.9362   31.562   0.9387 1.097546 1.325756 
1 1 1   26   20    2 o   32.793   0.6514   10.815   0.4271   10.467   0.6006   11.172   0.6075   32.256   0.9310   33.329   0.9113 -1.073147 1.302788 
1 1 1   26   20    3 o   29.726   0.6819   8.8929   0.4053   9.1096   0.5754   8.6795   0.5710   30.087   0.9562   29.365   0.9723 0.7219925 1.363709 
1 1 1   26   20    4 o   30.650   0.6997   9.4153   0.4273   8.9959   0.5746   9.9338   0.6390   29.896   0.9610   31.404   1.0174 -1.507587 1.399477 
1 1 1   26   20    5 o   20.675   0.9277   4.3246   0.3835   4.1762   0.5351   4.4811   0.5498   20.310   1.3174   21.040   1.3066 -0.7303810 1.855485 
1 1 1   26   20    6 o   19.445   1.0006   3.8356   0.3891   3.8751   0.5556   3.7975   0.5450   19.542   1.4215   19.348   1.4085 0.1941433 2.001140 
1 1 1   26   20    7 o   24.461   0.7909   6.0402   0.3864   6.0583   0.5328   6.0203   0.5612   24.506   1.0871   24.416   1.1492 0.8951759E-01 1.581869 
1 1 1   26   20    8 o   20.363   0.9155   4.2096   0.3716   4.3474   0.5102   4.0541   0.5421   20.731   1.2306   19.995   1.3557 0.7358017 1.830955 
1 1 1   26   20    9 o   21.944   0.9072   4.8121   0.3931   4.4936   0.5101   5.2775   0.6167   21.078   1.2102   22.810   1.3518 -1.732571 1.814309 
1 1 1   26   20   10 f   10.645   1.6367   1.2232   0.3478   1.5776   0.4883   0.8585   0.4954   12.368   1.9742   8.9220   2.6112 3.445802 3.273496 
1 1 1   26   20   11 o   7.9685   1.7928   0.6511   0.3342   0.8915   0.4638   0.3915   0.4820   9.0614   2.4854   6.8755   2.5845 2.185945 3.585652 
1 1 1   26   20   12 o   23.981   0.7508   5.8404   0.3578   6.4418   0.4989   5.2033   0.5135   25.275   0.9869   22.687   1.1318 2.588778 1.501608 
1 1 1   26   20   13 o   14.625   1.1821   2.2061   0.3405   2.2819   0.4493   2.1038   0.5220   14.956   1.5019   14.294   1.8259 0.6625938 2.364249 
1 1 1   26   20   14 o   31.212   0.6217   9.8128   0.3881   9.9098   0.5478   9.7151   0.5499   31.369   0.8731   31.056   0.8853 0.3127651 1.243450 
1 1 1   26   20   15 o   10.876   1.5092   1.2577   0.3217   1.0714   0.4490   1.4543   0.4611   9.9111   2.3063   11.841   1.9472 -1.929992 3.018385 
1 1 1   26   20   16 o   28.152   0.6631   8.0003   0.3727   7.9600   0.5424   8.0363   0.5130   28.077   0.9660   28.227   0.9088 -0.1499958 1.326297 
1 1 1   26   20   17 o   11.306   1.5483   1.3930   0.3397   1.9634   0.4895   0.8627   0.4719   13.769   1.7774   8.8440   2.5358 4.924788 3.096697 
1 1 1   26   20   18 o   19.485   0.9294   3.8891   0.3606   4.0480   0.4941   3.7082   0.5273   19.934   1.2394   19.035   1.3852 0.8985996 1.858724 
1 1 1   26   20   19 o   8.9475   1.7027   0.9253   0.3345   1.2682   0.4389   0.4499   0.5168   10.795   2.1079   7.1000   2.6745 3.695062 3.405338 
1 1 1   26   20   20 o   17.109   1.0425   3.0144   0.3566   2.9047   0.5020   3.1260   0.5066   16.788   1.4952   17.430   1.4532 -0.6422691 2.085021 
1 1 1   26   20   21 o   11.204   1.5280   1.3498   0.3349   1.1498   0.4548   1.5870   0.4951   10.166   2.2914   12.241   2.0222 -2.075090 3.056074 
1 1 1   26   20   22 o   17.902   0.9423   3.2905   0.3364   3.2695   0.4582   3.3151   0.4955   17.857   1.2829   17.947   1.3805 -0.8909607E-01 1.884606 
1 1 1   26   20   23 o   8.7203   1.4180   0.8498   0.2423   0.9467   0.3277   0.7328   0.3600   9.3386   1.8194   8.1019   2.1754 1.236755 2.835916 
1 1 1   26   20   24 o   36.978   0.4183   13.736   0.3085   13.463   0.4188   14.060   0.4561   36.583   0.5724   37.372   0.6102 -0.7880630 0.8366769 
1 1 1   26   20   25 o   14.946   0.7493   2.2740   0.2233   2.1821   0.3021   2.3849   0.3316   14.622   1.0329   15.270   1.0859 -0.6480923 1.498667 
1 1 1   26   20   26 o   10.055   1.0425   1.0645   0.2078   1.1439   0.2837   0.9726   0.3052   10.497   1.3514   9.6129   1.5876 0.8843842 2.084940 
1 1 1   26   20   27 o   10.384   0.9454   1.1209   0.1961   1.0611   0.2710   1.1867   0.2842   10.092   1.3428   10.676   1.3311 -0.5840702 1.890769 
1 1 1   26   20   28 o   17.507   0.5667   3.1177   0.1983   2.9605   0.2788   3.2786   0.2820   17.055   0.8174   17.960   0.7851 -0.9050293 1.133413 
1 1 1   26   20   29 o   8.8107   1.0353   0.8405   0.1772   0.9217   0.2472   0.7547   0.2542   9.3576   1.3208   8.2638   1.5946 1.093846 2.070578 
1 1 1   26   20   30 o   11.996   0.7177   1.4910   0.1718   1.5662   0.2399   1.4117   0.2463   12.324   0.9732   11.669   1.0552 0.6545429 1.435493 
1 1 1   26   20   31 o   13.711   0.6051   1.9279   0.1651   1.9099   0.2219   1.9502   0.2469   13.657   0.8125   13.765   0.8970 -0.1077290 1.210293 
1 1 1   26   20   32 o   6.2344   1.1748   0.4495   0.1496   0.4823   0.2055   0.4125   0.2181   6.4967   1.5920   5.9721   1.7279 0.5245948 2.349531 
1 1 1   26   20   33 o   4.7450   1.1894   0.2389   0.1415   0.2379   0.1925   0.2401   0.2085   4.7153   1.6505   4.7747   1.7129 -0.5938768E-01 2.378744 
1 1 1   26   20   34 o   7.8491   0.8704   0.6610   0.1364   0.6212   0.1863   0.7070   0.2002   7.5974   1.2261   8.1008   1.2358 -0.5034575 1.740851 
1 1 1   26   20   35 o   4.3710   1.1219   0.1990   0.1265   0.1813   0.1722   0.2197   0.1865   4.2218   1.5524   4.5203   1.6202 -0.2985721 2.243870 
1 1 1   26   20   36 o   8.3441   0.7171   0.7446   0.1188   0.8161   0.1647   0.6671   0.1714   8.8008   0.9359   7.8874   1.0868 0.9134994 1.434269 
1 1 1   26   20   37 o   7.1326   0.8587   0.5834   0.1151   0.7642   0.1605   0.3923   0.1650   8.4917   0.9451   5.7735   1.4339 2.718229 1.717360 
1 1 1   26   20   38 o   3.1104   0.9453   0.0273   0.1056   0.0100   0.1431   0.0480   0.1565   2.9607   1.2897   3.2601   1.3823 -0.2993526 1.890512 
1 1 1   26   20   39 o   5.0401   0.9784   0.3080   0.1016   0.3108   0.1421   0.3050   0.1453   5.0716   1.3692   5.0086   1.3979 0.6299973E-01 1.956754 
1 1 1   26   20   40 o   8.9474   0.5155   0.8461   0.0917   0.8570   0.1239   0.8329   0.1364   9.0385   0.6854   8.8562   0.7701 0.1822519 1.030958 
1 1 1   26   20   41 o   2.5703   0.8099  -0.0227   0.0865  -0.0861   0.1190   0.0483   0.1259   2.2243   1.0442   2.9164   1.2384 -0.6921289 1.619828 
1 1 1   26   20   42 o   2.9029   0.8233   0.0444   0.0813   0.1433   0.1118  -0.0665   0.1185   3.5146   1.2549   2.2912   1.0661 1.223485 1.646676 
1 1 1   26   20   43 o   5.1311   0.7436   0.3061   0.0735   0.2952   0.1000   0.3189   0.1084   5.0468   1.0265   5.2154   1.0762 -0.1685753 1.487237 
1 1 1   26   20   44 o   2.7308   0.7959   0.0504   0.0704   0.0384   0.0969   0.0639   0.1023   2.6205   1.0983   2.8411   1.1522 -0.2206509 1.591766 
1 1 1   26   20   45 o   7.5405   0.4182   0.5970   0.0626   0.6486   0.0866   0.5403   0.0907   7.9072   0.5474   7.1739   0.6323 0.7332273 0.8363205 
1 1 1   26   20   46 o   6.4542   0.4796   0.4393   0.0617   0.4943   0.0895   0.3895   0.0851   6.8509   0.6532   6.0575   0.7023 0.7933569 0.9591220 
1 1 1   26   20   47 o   2.4977   0.7385   0.0334   0.0616   0.0323   0.0839   0.0346   0.0907   2.4569   1.0253   2.5385   1.0632 -0.8158898E-01 1.477016 
1 1 1   26   20   48 o   3.1343   0.7827   0.1084   0.0611   0.1118   0.0819   0.1041   0.0917   3.1561   1.0789   3.1124   1.1341 0.4369044E-01 1.565336 
1 1 1   26   20   49 o   4.6944   0.6890   0.2311   0.0599   0.1821   0.0725   0.3361   0.1062   3.9916   0.9253   5.3971   1.0210 -1.405518 1.377911 
1 1 1   26   20   50 o   2.4857   0.7096   0.0436   0.0544   0.0323   0.0751   0.0560   0.0790   2.3682   0.9779   2.6032   1.0285 -0.2350297 1.419236 
1 1 1   26   20   51 f   2.1436   0.6573  -0.0006   0.0535  -0.0351   0.0783   0.0297   0.0733   1.9589   0.8936   2.3283   0.9642 -0.3693866 1.314597 
1 1 1   26   20   52 o   3.2115   0.6165   0.1179   0.0409   0.1312   0.0551   0.1015   0.0610   3.4207   0.8156   3.0024   0.9246 0.4183547 1.232969 
1 1 1   26   20   53 o   2.0108   0.5823   0.0163   0.0389  -0.0141   0.0564   0.0440   0.0538   1.7632   0.7859   2.2584   0.8594 -0.4952147 1.164534 
1 1 1   26   21    0 o   3.8948   1.8025  -0.0075   0.4742  -0.0075   0.4742  -0.0075   0.4742   3.8948   2.5491   3.8948   2.5491 0.000000 0.000000 
1 1 1   26   21    1 o   7.0214   1.7685   0.4537   0.3184   0.5950   0.4456   0.3063   0.4551   7.6159   2.5167   6.4269   2.4853 1.189086 3.537037 
1 1 1   26   21    2 o   37.473   0.5476   14.115   0.4103   13.721   0.5758   14.522   0.5848   36.941   0.7794   38.006   0.7693 -1.065121 1.095144 
1 1 1   26   21    3 o   7.6938   1.8300   0.6018   0.3327   0.6136   0.4566   0.5885   0.4859   7.7191   2.5474   7.6686   2.6280 0.5044508E-01 3.660014 
1 1 1   26   21    4 o   20.996   0.8188   4.4566   0.3435   4.2298   0.4767   4.7017   0.4955   20.439   1.1662   21.552   1.1496 -1.113640 1.637556 
1 1 1   26   21    5 o   14.652   1.1499   2.1997   0.3370   2.1635   0.4737   2.2368   0.4794   14.529   1.6301   14.775   1.6223 -0.2460833 2.299840 
1 1 1   26   21    6 o   27.482   0.6778   7.6100   0.3723   8.0057   0.5361   7.2415   0.5174   28.173   0.9514   26.791   0.9657 1.381817 1.355659 
1 1 1   26   21    7 o   14.389   1.1352   2.1245   0.3257   1.9215   0.4574   2.3330   0.4637   13.676   1.6724   15.101   1.5354 -1.425019 2.270312 
1 1 1   26   21    8 o   15.411   1.0520   2.4263   0.3239   2.2757   0.4521   2.5853   0.4643   14.914   1.5157   15.909   1.4594 -0.9950809 2.104077 
1 1 1   26   21    9 f   12.026   1.3514   1.5318   0.3146   1.7113   0.4381   1.3408   0.4520   12.888   1.6997   11.163   2.1014 1.725147 2.702800 
1 1 1   26   21   10 o   11.536   1.4558   1.4036   0.3260   1.1392   0.4432   1.7152   0.4811   10.218   2.2303   12.853   1.8716 -2.635190 2.911574 
1 1 1   26   21   11 o   19.670   0.8065   3.9283   0.3171   3.9964   0.4440   3.8574   0.4531   19.849   1.1185   19.490   1.1623 0.3592281 1.613026 
1 1 1   26   21   12 o   23.586   0.6828   5.6249   0.3221   5.5162   0.4534   5.7357   0.4576   23.354   0.9706   23.817   0.9607 -0.4627705 1.365651 
1 1 1   26   21   13 o   7.9239   1.8242   0.6588   0.3248   0.5950   0.4154   0.7591   0.5211   7.4848   2.4297   8.3630   2.7215 -0.8782139 3.648341 
1 1 1   26   21   14 o   26.866   0.6904   7.2839   0.3679   7.1199   0.4876   7.5006   0.5606   26.536   0.9188   27.197   1.0307 -0.6613789 1.380731 
1 1 1   26   21   15 o   14.991   1.0968   2.3401   0.3247   2.4671   0.4344   2.1793   0.4888   15.500   1.4014   14.482   1.6876 1.017298 2.193571 
1 1 1   26   21   16 o   33.037   0.5804   11.026   0.3808   11.085   0.5099   10.953   0.5725   33.154   0.7690   32.919   0.8696 0.2351074 1.160822 
1 1 1   26   21   17 o   5.6333   1.6113   0.1649   0.2807   0.0599   0.3685   0.3102   0.4333   5.0222   2.1247   6.2445   2.4230 -1.222369 3.222586 
1 1 1   26   21   18 o   20.828   0.6660   4.3947   0.2765   4.3513   0.3749   4.4465   0.4093   20.727   0.9044   20.930   0.9778 -0.2030602 1.331933 
1 1 1   26   21   19 o   15.855   0.8428   2.5724   0.2669   2.5433   0.3671   2.6049   0.3887   15.769   1.1641   15.942   1.2192 -0.1726942 1.685661 
1 1 1   26   21   20 o   21.247   0.5927   4.5721   0.2518   4.6253   0.3543   4.5179   0.3579   21.375   0.8288   21.119   0.8474 0.2555237 1.185354 
1 1 1   26   21   21 o   13.277   0.8792   1.8112   0.2329   1.6460   0.3224   1.9915   0.3369   12.635   1.2758   13.919   1.2102 -1.283836 1.758479 
1 1 1   26   21   22 o   22.789   0.5221   5.2520   0.2379   5.3435   0.3349   5.1587   0.3380   22.993   0.7283   22.585   0.7484 0.4077740 1.044257 
1 1 1   26   21   23 o   4.7360   1.3927   0.0806   0.2211   0.1967   0.3152  -0.0318   0.3102   5.1836   2.0523   4.2884   1.8831 0.8952289 2.785367 
1 1 1   26   21   24 o   19.786   0.5734   3.9805   0.2267   3.8379   0.3224   4.1201   0.3190   19.427   0.8297   20.144   0.7917 -0.7164745 1.146861 
1 1 1   26   21   25 o   12.136   0.8598   1.5339   0.2083   1.5220   0.3028   1.5446   0.2870   12.077   1.2538   12.196   1.1768 -0.1198215 1.719502 
1 1 1   26   21   26 o   11.679   0.8375   1.4079   0.1946   1.5743   0.2942   1.2785   0.2594   12.280   1.1978   11.077   1.1710 1.203139 1.675064 
1 1 1   26   21   27 o   14.129   0.6153   2.0346   0.1734   1.8622   0.2354   2.2392   0.2563   13.477   0.8732   14.781   0.8671 -1.304013 1.230545 
1 1 1   26   21   28 o   4.6004   1.2502   0.1674   0.1675   0.2844   0.2397   0.0559   0.2341   5.1965   1.8394   4.0044   1.6938 1.192017 2.500479 
1 1 1   26   21   29 o   15.906   0.5113   2.5897   0.1622   2.7156   0.2253   2.4542   0.2337   16.323   0.6902   15.489   0.7545 0.8340836 1.022556 
1 1 1   26   21   30 o   13.036   0.6236   1.7590   0.1619   1.7522   0.2396   1.7646   0.2196   12.992   0.9222   13.079   0.8396 -0.8691978E-01 1.247122 
1 1 1   26   21   31 o   13.940   0.5242   1.9962   0.1454   2.0007   0.1965   1.9908   0.2163   13.976   0.7031   13.904   0.7776 0.7115841E-01 1.048357 
1 1 1   26   21   32 o   8.1097   0.8492   0.7214   0.1330   0.8131   0.1849   0.6233   0.1914   8.7577   1.0558   7.4617   1.3303 1.296041 1.698348 
1 1 1   26   21   33 o   5.1672   1.0444   0.3110   0.1251   0.4652   0.1711   0.1338   0.1834   6.3717   1.3816   3.9627   1.5666 2.409052 2.088777 
1 1 1   26   21   34 o   10.737   0.5527   1.2094   0.1174   1.3311   0.1608   1.0705   0.1718   11.357   0.7081   10.117   0.8489 1.240314 1.105474 
1 1 1   26   21   35 o   3.8126   0.9923   0.1164   0.1126   0.2605   0.1557  -0.0417   0.1631   4.7042   1.4838   2.9211   1.3178 1.783060 1.984502 
1 1 1   26   21   36 o   9.3302   0.5783   0.9159   0.1077   0.8984   0.1468   0.9361   0.1583   9.2480   0.7938   9.4123   0.8410 -0.1642857 1.156500 
1 1 1   26   21   37 o   4.5647   0.9486   0.2450   0.1006   0.3745   0.1432   0.1188   0.1413   5.6039   1.3013   3.5256   1.3805 2.078387 1.897101 
1 1 1   26   21   38 o   3.2330   0.9256   0.0881   0.0930   0.0730   0.1304   0.1037   0.1326   3.1286   1.2898   3.3375   1.3279 -0.2088244 1.851170 
1 1 1   26   21   39 o   6.6234   0.6409   0.4835   0.0847   0.4814   0.1155   0.4859   0.1245   6.6316   0.8706   6.6152   0.9408 0.1635408E-01 1.281854 
1 1 1   26   21   40 o   4.4280   0.8774   0.2453   0.0824   0.2865   0.1118   0.1963   0.1219   4.8778   1.1608   3.9782   1.3161 0.8996074 1.754883 
1 1 1   26   21   41 o   2.8549   0.8344   0.0573   0.0781   0.0813   0.1037   0.0257   0.1189   2.9804   1.1780   2.7295   1.1821 0.2509403 1.668808 
1 1 1   26   21   42 o   4.1836   0.8136   0.2086   0.0703   0.1774   0.0948   0.2465   0.1047   3.8460   1.1470   4.5213   1.1541 -0.6752701 1.627105 
1 1 1   26   21   43 o   8.8150   0.3658   0.8026   0.0644   0.7956   0.0889   0.8104   0.0935   8.7806   0.5062   8.8494   0.5282 -0.6879044E-01 0.7315902 
1 1 1   26   21   44 o   5.4920   0.5517   0.3234   0.0604   0.2915   0.0831   0.3592   0.0880   5.1958   0.7997   5.7882   0.7601 -0.5924230 1.103306 
1 1 1   26   21   45 o   7.2557   0.3843   0.5458   0.0557   0.5448   0.0764   0.5469   0.0812   7.2569   0.5266   7.2545   0.5599 0.2362728E-02 0.7686847 
1 1 1   26   21   46 o   3.0059   0.7588   0.0969   0.0581   0.0795   0.0840   0.1127   0.0804   2.8488   1.0771   3.1630   1.0691 -0.3141565 1.517605 
1 1 1   26   21   47 o   3.1460   0.7074   0.1129   0.0503   0.1244   0.0680   0.0989   0.0749   3.2928   0.9686   2.9992   1.0312 0.2935879 1.414758 
1 1 1   26   21   48 o   2.3266   0.6616   0.0366   0.0477   0.0518   0.0660   0.0200   0.0690   2.4527   0.9466   2.2004   0.9246 0.2523000 1.323253 
1 1 1   26   21   49 o   4.2248   0.5640   0.2112   0.0442   0.2592   0.0569   0.1382   0.0702   4.9907   0.5696   3.4589   0.9736 1.531829 1.127958 
1 1 1   26   21   50 o   2.0350   0.6173   0.0076   0.0451   0.0076   0.0638   0.0076   0.0636   2.0361   0.8734   2.0340   0.8725 0.2138138E-02 1.234581 
1 1 1   26   21   51 f   2.0719   0.6334   0.0053   0.0479   0.0147   0.0620  -0.0087   0.0753   2.0699   0.8734   2.0739   0.9176 -0.4019022E-02 1.266843 
1 1 1   26   22    0 o   35.704   0.5408   12.813   0.5456   12.813   0.5456   12.813   0.5456   35.704   0.7648   35.704   0.7648 0.000000 0.000000 
1 1 1   26   22    1 o   26.823   0.6524   7.2753   0.3486   7.2893   0.4724   7.2586   0.5164   26.865   0.8792   26.782   0.9642 0.8331680E-01 1.304868 
1 1 1   26   22    2 o   41.454   0.5093   17.306   0.4221   17.568   0.5915   17.033   0.6025   41.779   0.7078   41.129   0.7324 0.6497993 1.018591 
1 1 1   26   22    3 o   29.450   0.5946   8.7591   0.3496   8.8535   0.4811   8.6534   0.5088   29.628   0.8119   29.273   0.8691 0.3550625 1.189287 
1 1 1   26   22    4 o   19.163   0.8330   3.7372   0.3191   3.6645   0.4438   3.8150   0.4593   18.972   1.1696   19.353   1.1865 -0.3808060 1.666081 
1 1 1   26   22    5 o   13.449   1.1520   1.8724   0.3064   1.5266   0.4234   2.2525   0.4439   12.111   1.7480   14.787   1.5009 -2.676747 2.303958 
1 1 1   26   22    6 o   15.232   1.0108   2.3926   0.3063   2.4818   0.4176   2.2887   0.4506   15.565   1.3415   14.899   1.5123 0.6659288 2.021532 
1 1 1   26   22    7 o   16.609   0.9440   2.8266   0.3135   2.7633   0.4429   2.8902   0.4439   16.419   1.3488   16.800   1.3212 -0.3808727 1.888089 
1 1 1   26   22    8 o   23.706   0.6717   5.6942   0.3178   5.7475   0.4373   5.6346   0.4627   23.834   0.9175   23.579   0.9813 0.2549896 1.343345 
1 1 1   26   22    9 o   15.197   1.0171   2.3679   0.3082   2.2549   0.4167   2.5044   0.4580   14.808   1.4069   15.586   1.4691 -0.7784500 2.034152 
1 1 1   26   22   10 o   6.0466   1.6788   0.2126   0.3227   0.4984   0.4212  -0.1936   0.5021   6.9999   2.4420   5.0933   2.3043 1.906638 3.357530 
1 1 1   26   22   11 o   11.469   1.3795   1.3820   0.3065   1.1474   0.4049   1.6967   0.4690   10.237   2.0503   12.702   1.8463 -2.465108 2.759093 
1 1 1   26   22   12 o   5.5979   1.5969   0.1810   0.2808   0.2989   0.3801   0.0391   0.4168   5.9797   2.2816   5.2161   2.2350 0.7636018 3.193897 
1 1 1   26   22   13 o   5.7692   1.5896   0.2583   0.2608   0.2754   0.3362   0.2325   0.4135   5.6926   2.1536   5.8457   2.3386 -0.1531134 3.179106 
1 1 1   26   22   14 o   17.131   0.7289   2.9783   0.2489   2.8682   0.3365   3.1113   0.3700   16.791   1.0020   17.470   1.0589 -0.6796341 1.457851 
1 1 1   26   22   15 o   13.717   0.8683   1.9301   0.2375   1.8956   0.3228   1.9708   0.3508   13.595   1.1870   13.839   1.2675 -0.2431164 1.736511 
1 1 1   26   22   16 o   11.195   1.0285   1.3210   0.2266   1.4490   0.3054   1.1644   0.3379   11.852   1.2885   10.537   1.6034 1.315193 2.056947 
1 1 1   26   22   17 o   20.061   0.5695   4.0799   0.2279   4.1360   0.3130   4.0166   0.3326   20.217   0.7740   19.904   0.8356 0.3133030 1.138994 
1 1 1   26   22   18 o   8.6437   1.2467   0.8188   0.2077   0.8014   0.2845   0.8386   0.3040   8.5597   1.7226   8.7276   1.8028 -0.1678724 2.493448 
1 1 1   26   22   19 o   28.206   0.4188   8.0248   0.2356   8.1012   0.3217   7.9366   0.3458   28.360   0.5672   28.052   0.6164 0.3076706 0.8376802 
1 1 1   26   22   20 o   4.6204   1.3149   0.1252   0.1909   0.2205   0.2595   0.0127   0.2818   5.0128   1.8932   4.2280   1.8253 0.7848101 2.629810 
1 1 1   26   22   21 o   8.5670   1.1199   0.8077   0.1854   0.9178   0.2536   0.6814   0.2717   9.3472   1.3568   7.7867   1.7822 1.560526 2.239880 
1 1 1   26   22   22 o   4.6133   1.2886   0.1436   0.1798   0.0404   0.2499   0.2543   0.2589   4.0836   1.7395   5.1429   1.9016 -1.059285 2.577242 
1 1 1   26   22   23 o   5.7329   1.3122   0.3487   0.1821   0.1749   0.2567   0.5249   0.2585   4.7063   1.8555   6.7595   1.8560 -2.053209 2.624469 
1 1 1   26   22   24 o   3.8532   1.1919  -0.0148   0.1760  -0.0800   0.2474   0.0519   0.2504   3.6016   1.6241   4.1049   1.7448 -0.5032179 2.383707 
1 1 1   26   22   25 o   14.578   0.6055   2.1852   0.1764   2.2670   0.2484   2.1021   0.2505   14.863   0.8358   14.293   0.8763 0.5690241 1.210995 
1 1 1   26   22   26 o   11.419   0.7238   1.3773   0.1629   1.5103   0.2204   1.2172   0.2418   12.083   0.9121   10.755   1.1241 1.328458 1.447642 
1 1 1   26   22   27 o   3.8352   1.1543   0.0179   0.1608   0.1550   0.2328  -0.1072   0.2225   4.3974   1.7565   3.2729   1.4982 1.124439 2.308699 
1 1 1   26   22   28 o   4.9140   1.1563   0.2342   0.1526   0.0088   0.2171   0.4541   0.2145   3.6251   1.5837   6.2029   1.6853 -2.577750 2.312640 
1 1 1   26   22   29 o   9.7079   0.8104   1.0052   0.1570   1.0737   0.2309   0.9461   0.2143   10.011   1.1530   9.4049   1.1392 0.6060553 1.620822 
1 1 1   26   22   30 o   4.1320   1.1063   0.1652   0.1261   0.1927   0.1750   0.1356   0.1818   4.2962   1.5665   3.9677   1.5625 0.3285968 2.212517 
1 1 1   26   22   31 o   6.7992   0.9225   0.5136   0.1225   0.4268   0.1658   0.6181   0.1820   6.0735   1.3937   7.5249   1.2090 -1.451356 1.845002 
1 1 1   26   22   32 o   6.9665   0.8929   0.5472   0.1193   0.5609   0.1559   0.5278   0.1852   7.2088   1.0813   6.7243   1.4212 0.4844966 1.785782 
1 1 1   26   22   33 o   3.9267   1.0229   0.1602   0.1065   0.1283   0.1466   0.1960   0.1552   3.6731   1.4125   4.1803   1.4799 -0.5071940 2.045758 
1 1 1   26   22   34 o   4.7500   0.9898   0.2733   0.1004   0.2812   0.1366   0.2639   0.1479   4.8388   1.3571   4.6613   1.4412 0.1774583 1.979571 
1 1 1   26   22   35 o   5.7712   0.8398   0.3994   0.0952   0.5225   0.1312   0.2629   0.1383   6.9235   0.9478   4.6188   1.3866 2.304677 1.679573 
1 1 1   26   22   36 o   6.8267   0.6541   0.5130   0.0891   0.5344   0.1235   0.4897   0.1285   7.0035   0.8820   6.6499   0.9660 0.3535862 1.308121 
1 1 1   26   22   37 o   5.1438   0.8543   0.3235   0.0879   0.4153   0.1259   0.2361   0.1229   5.9529   1.0987   4.3347   1.3084 1.618144 1.708580 
1 1 1   26   22   38 o   5.3792   0.7766   0.3412   0.0807   0.3646   0.1135   0.3174   0.1148   5.6044   1.0511   5.1540   1.1435 0.4503808 1.553189 
1 1 1   26   22   39 o   2.6594   0.7941   0.0121   0.0766  -0.0647   0.1048   0.1003   0.1124   2.1489   1.0011   3.1699   1.2330 -1.020919 1.588245 
1 1 1   26   22   40 o   8.0325   0.4735   0.6802   0.0759   0.6628   0.1039   0.7001   0.1112   7.9319   0.6550   8.1331   0.6839 -0.2012300 0.9469413 
1 1 1   26   22   41 f   2.7098   0.7833   0.0531   0.0673   0.0633   0.0901   0.0401   0.1013   2.7497   1.0944   2.6698   1.1210 0.7988596E-01 1.566620 
1 1 1   26   22   42 o   2.5701   0.7567   0.0382   0.0647   0.0489   0.0888   0.0262   0.0943   2.6261   1.0706   2.5141   1.0696 0.1120112 1.513338 
1 1 1   26   22   43 o   5.5448   0.5299   0.3280   0.0582   0.2744   0.0802   0.3879   0.0848   5.0437   0.7948   6.0458   0.7010 -1.002058 1.059789 
1 1 1   26   22   44 o   2.5215   0.7257   0.0370   0.0589   0.0010   0.0813   0.0767   0.0855   2.2115   0.9676   2.8315   1.0819 -0.6199713 1.451447 
1 1 1   26   22   45 o   5.6313   0.4503   0.3360   0.0501   0.3908   0.0703   0.2796   0.0713   6.1268   0.5735   5.1357   0.6945 0.9911456 0.9006769 
1 1 1   26   22   46 o   2.4718   0.7018   0.0412   0.0545   0.0067   0.0797   0.0714   0.0746   2.2297   0.9668   2.7139   1.0175 -0.4842222 1.403536 
1 1 1   26   22   47 o   3.2001   0.6582   0.1157   0.0465   0.1551   0.0657   0.0762   0.0657   3.6895   0.8977   2.7106   0.9628 0.9789677 1.316356 
1 1 1   26   22   48 o   3.4775   0.6252   0.1393   0.0448   0.1785   0.0621   0.0965   0.0647   4.0098   0.8021   2.9452   0.9593 1.064510 1.250474 
1 1 1   26   22   49 o   2.1657   0.6155   0.0287   0.0419   0.0508   0.0562   0.0009   0.0630   2.3575   0.8830   1.9740   0.8577 0.3835298 1.231005 
1 1 1   26   23    0 o   22.567   0.6382   5.1518   0.4059   5.1518   0.4059   5.1518   0.4059   22.567   0.9025   22.567   0.9025 0.000000 0.000000 
1 1 1   26   23    1 o   8.2092   1.5185   0.7497   0.2549   0.6023   0.3553   0.9059   0.3658   7.3835   2.2239   9.0348   2.0681 -1.651329 3.036906 
1 1 1   26   23    2 o   6.2653   1.6208   0.3708   0.2645   0.3474   0.3607   0.3981   0.3892   6.1055   2.2468   6.4251   2.3367 -0.3196068 3.241597 
1 1 1   26   23    3 o   26.159   0.5981   6.9265   0.3129   6.9735   0.4457   6.8809   0.4394   26.245   0.8491   26.073   0.8427 0.1724453 1.196278 
1 1 1   26   23    4 f   12.313   1.0974   1.5799   0.2699   1.5839   0.3733   1.5756   0.3908   12.342   1.5125   12.284   1.5905 0.5707550E-01 2.194837 
1 1 1   26   23    5 o   20.817   0.6902   4.4147   0.2866   4.5418   0.3945   4.2729   0.4169   21.149   0.9328   20.484   1.0177 0.6652279 1.380477 
1 1 1   26   23    6 o   26.256   0.6208   7.0211   0.3241   7.3623   0.4424   6.6255   0.4763   26.971   0.8201   25.541   0.9323 1.429779 1.241698 
1 1 1   26   23    7 o   11.892   1.1970   1.4946   0.2820   1.5387   0.3776   1.4390   0.4239   12.137   1.5555   11.647   1.8198 0.4904699 2.393972 
1 1 1   26   23    8 o   11.366   1.1280   1.3425   0.2553   1.2389   0.3417   1.4733   0.3840   10.882   1.5700   11.849   1.6201 -0.9676981 2.256057 
1 1 1   26   23    9 o   5.5333   1.5265   0.2390   0.2440   0.2738   0.3270   0.1953   0.3665   5.6138   2.1238   5.4528   2.1933 0.1609645 3.053080 
1 1 1   26   23   10 o   18.645   0.7292   3.5508   0.2712   3.5293   0.3980   3.5694   0.3704   18.578   1.0713   18.713   0.9897 -0.1357365 1.458459 
1 1 1   26   23   11 o   19.427   0.6596   3.8296   0.2516   3.7831   0.3256   3.8987   0.3966   19.311   0.8430   19.542   1.0147 -0.2306709 1.319199 
1 1 1   26   23   12 f   16.398   0.7168   2.7563   0.2336   2.8429   0.3166   2.6528   0.3462   16.703   0.9477   16.092   1.0756 0.6111279 1.433586 
1 1 1   26   23   13 o   8.3199   1.3208   0.7796   0.2143   0.8624   0.2897   0.6796   0.3184   8.8856   1.6911   7.7541   2.0293 1.131448 2.641613 
1 1 1   26   23   14 o   11.182   0.9698   1.3294   0.2123   1.5559   0.2919   1.0751   0.3093   12.270   1.1896   10.093   1.5320 2.177276 1.939631 
1 1 1   26   23   15 o   15.530   0.6809   2.4709   0.2109   2.6948   0.3000   2.2520   0.2966   16.241   0.9237   14.820   1.0007 1.421383 1.361840 
1 1 1   26   23   16 o   14.965   0.6863   2.3015   0.2044   2.3452   0.2776   2.2497   0.3022   15.141   0.9166   14.789   1.0218 0.3519049 1.372640 
1 1 1   26   23   17 o   16.303   0.6293   2.7186   0.2039   2.7080   0.2731   2.7320   0.3064   16.288   0.8384   16.319   0.9387 -0.3021240E-01 1.258598 
1 1 1   26   23   18 o   4.8082   1.3315   0.1792   0.1870   0.1150   0.2545   0.2546   0.2758   4.4223   1.8089   5.1940   1.9543 -0.7717004 2.662987 
1 1 1   26   23   19 o   13.472   0.6961   1.8794   0.1863   1.9371   0.2519   1.8097   0.2768   13.729   0.9173   13.216   1.0472 0.5131807 1.392166 
1 1 1   26   23   20 o   9.3832   0.9146   0.9321   0.1702   0.9329   0.2267   0.9311   0.2575   9.4230   1.2028   9.3434   1.3780 0.7958508E-01 1.829141 
1 1 1   26   23   21 o   10.742   0.7885   1.2274   0.1660   1.3513   0.2223   1.0711   0.2497   11.422   0.9731   10.062   1.2409 1.360722 1.576969 
1 1 1   26   23   22 o   4.0019   1.1809   0.0411   0.1627  -0.0844   0.2197   0.1933   0.2420   3.3409   1.5167   4.6629   1.8104 -1.322083 2.361821 
1 1 1   26   23   23 o   17.273   0.4834   3.0543   0.1661   3.1511   0.2261   2.9407   0.2449   17.591   0.6426   16.954   0.7224 0.6374550 0.9668277 
1 1 1   26   23   24 f   4.3339   1.1892   0.1599   0.1481   0.1061   0.1998   0.2254   0.2204   3.9582   1.6084   4.7096   1.7522 -0.7513881 2.378461 
1 1 1   26   23   25 o   3.7718   1.0977   0.0615   0.1410   0.1785   0.1932  -0.0718   0.2062   4.3101   1.6321   3.2334   1.4683 1.076704 2.195364 
1 1 1   26   23   26 f   6.8796   1.0736   0.5490   0.1437   0.5420   0.1982   0.5567   0.2085   6.8494   1.4886   6.9098   1.5475 -0.6039762E-01 2.147251 
1 1 1   26   23   27 o   4.4525   1.1565   0.1983   0.1403   0.2993   0.1987   0.0980   0.1981   5.0537   1.6806   3.8514   1.5892 1.202349 2.313035 
1 1 1   26   23   28 o   4.6618   1.1902   0.2436   0.1422   0.2236   0.2148   0.2592   0.1898   4.5761   1.7243   4.7475   1.6410 -0.1714149 2.380379 
1 1 1   26   23   29 o   6.1843   1.0293   0.4523   0.1249   0.4620   0.1689   0.4406   0.1857   6.3064   1.3770   6.0623   1.5304 0.2441010 2.058691 
1 1 1   26   23   30 o   5.7617   1.0749   0.4054   0.1257   0.4255   0.1684   0.3802   0.1888   5.9804   1.4263   5.5431   1.6086 0.4373116 2.149879 
1 1 1   26   23   31 o   5.3477   1.0680   0.3495   0.1222   0.2554   0.1675   0.4565   0.1788   4.5855   1.5429   6.1098   1.4770 -1.524261 2.135934 
1 1 1   26   23   32 o   6.2080   0.9285   0.4608   0.1117   0.4450   0.1580   0.4766   0.1579   6.0804   1.3352   6.3356   1.2906 -0.2552147 1.856998 
1 1 1   26   23   33 o   3.7397   0.9942   0.1503   0.1016   0.1026   0.1358   0.2110   0.1532   3.3407   1.3387   4.1387   1.4701 -0.7979829 1.988330 
1 1 1   26   23   34 o   3.9099   0.9308   0.1802   0.0969   0.2893   0.1311   0.0492   0.1437   4.7835   1.3258   3.0362   1.3070 1.747366 1.861693 
1 1 1   26   23   35 o   7.6472   0.5925   0.6365   0.0900   0.6414   0.1211   0.6305   0.1346   7.7180   0.7846   7.5764   0.8882 0.1415243 1.185099 
1 1 1   26   23   36 o   3.2115   0.9094   0.0893   0.0912   0.0318   0.1290   0.1469   0.1291   2.8421   1.2309   3.5808   1.3390 -0.7387552 1.818855 
1 1 1   26   23   37 o   2.5805   0.7998  -0.0034   0.0809  -0.0594   0.1115   0.0588   0.1174   2.2459   1.0409   2.9151   1.2145 -0.6691823 1.599502 
1 1 1   26   23   38 o   3.9079   0.8521   0.1822   0.0772   0.2563   0.1097   0.1093   0.1088   4.5914   1.1863   3.2244   1.2235 1.367015 1.704165 
1 1 1   26   23   39 o   3.4651   0.8802   0.1250   0.0790   0.0696   0.1032   0.2035   0.1228   2.8899   1.1632   4.0402   1.3212 -1.150314 1.760342 
1 1 1   26   23   40 o   4.2283   0.7768   0.2151   0.0669   0.2460   0.0915   0.1795   0.0982   4.5984   1.0216   3.8582   1.1704 0.7402713 1.553542 
1 1 1   26   23   41 o   3.5824   0.8253   0.1511   0.0673   0.1442   0.0890   0.1603   0.1029   3.5028   1.1236   3.6620   1.2092 -0.1592283 1.650658 
1 1 1   26   23   42 o   2.9261   0.7511   0.0773   0.0618   0.1463   0.0874   0.0082   0.0874   3.5253   1.1114   2.3269   1.0107 1.198449 1.502203 
1 1 1   26   23   43 o   2.5714   0.7182   0.0403   0.0592   0.1000   0.0817  -0.0257   0.0860   3.0338   1.0740   2.1091   0.9539 0.9246705 1.436440 
1 1 1   26   23   44 o   3.5902   0.7008   0.1498   0.0523   0.1685   0.0736   0.1307   0.0744   3.8191   0.9628   3.3614   1.0187 0.4576857 1.401635 
1 1 1   26   23   45 o   3.9933   0.6352   0.1798   0.0495   0.1563   0.0674   0.2075   0.0730   3.6970   0.9150   4.2895   0.8813 -0.5925765 1.270388 
1 1 1   26   23   46 o   3.8155   0.5959   0.1621   0.0457   0.2151   0.0657   0.1121   0.0637   4.4910   0.7310   3.1400   0.9413 1.351019 1.191751 
1 1 1   26   23   47 o   1.8116   0.5837  -0.0302   0.0468  -0.0347   0.0670  -0.0260   0.0653   1.7993   0.8231   1.8240   0.8278 -0.2478993E-01 1.167353 
1 1 1   26   24    0 o   6.9879   1.7535   0.6719   0.3148   0.6719   0.3148   0.6719   0.3148   6.9879   2.4798   6.9879   2.4798 0.000000 0.000000 
1 1 1   26   24    1 o   10.393   1.1301   1.1576   0.2280   1.3311   0.3275   0.9945   0.3175   11.263   1.4540   9.5236   1.7305 1.739440 2.260257 
1 1 1   26   24    2 o   13.463   0.8943   1.8772   0.2403   1.7178   0.3329   2.0505   0.3473   12.856   1.2946   14.070   1.2341 -1.214176 1.788607 
1 1 1   26   24    3 o   5.4768   1.4913   0.2561   0.2321   0.3162   0.3038   0.1717   0.3597   5.6821   2.0647   5.2716   2.1525 0.4104562 2.982659 
1 1 1   26   24    4 o   11.056   1.0110   1.2985   0.2204   1.4375   0.2999   1.1355   0.3249   11.760   1.2751   10.352   1.5692 1.408478 2.021938 
1 1 1   26   24    5 f   4.7039   1.4001   0.0829   0.2237   0.0925   0.3021   0.0713   0.3327   4.6567   1.9445   4.7510   2.0148 -0.9429979E-01 2.800127 
1 1 1   26   24    6 o   14.765   0.7474   2.2631   0.2184   2.5244   0.3016   1.9749   0.3167   15.705   0.9603   13.824   1.1455 1.880957 1.494792 
1 1 1   26   24    7 o   6.4745   1.4489   0.4637   0.2096   0.4051   0.2811   0.5370   0.3147   6.0836   1.9987   6.8654   2.0982 -0.7817273 2.897805 
1 1 1   26   24    8 o   18.287   0.5914   3.4306   0.2148   3.7563   0.2974   3.0759   0.3105   19.225   0.7736   17.349   0.8947 1.875284 1.182780 
1 1 1   26   24    9 o   11.768   0.8487   1.4374   0.1995   1.3509   0.2740   1.5349   0.2909   11.391   1.2027   12.144   1.1977 -0.7530708 1.697303 
1 1 1   26   24   10 o   4.6479   1.3181   0.1492   0.1868   0.1242   0.2615   0.1753   0.2668   4.5156   1.8381   4.7803   1.8895 -0.2647443 2.636100 
1 1 1   26   24   11 o   7.6528   1.2388   0.6667   0.1869   0.8000   0.2628   0.5302   0.2659   8.5043   1.6037   6.8013   1.8885 1.703056 2.477575 
1 1 1   26   24   12 f   9.9205   0.9639   1.0586   0.1877   1.1869   0.2542   0.9049   0.2782   10.657   1.1927   9.1841   1.5147 1.472802 1.927879 
1 1 1   26   24   13 o   4.9359   1.3256   0.2213   0.1828   0.2763   0.2417   0.1478   0.2795   5.1837   1.8458   4.6881   1.9030 0.4956570 2.651114 
1 1 1   26   24   14 o   13.604   0.6496   1.9022   0.1765   1.8712   0.2424   1.9373   0.2575   13.494   0.8980   13.713   0.9388 -0.2192974 1.299137 
1 1 1   26   24   15 o   4.2598   1.2388   0.1047   0.1697   0.1112   0.2347   0.0977   0.2457   4.2575   1.7387   4.2622   1.7649 -0.4678726E-02 2.477503 
1 1 1   26   24   16 o   7.8893   1.0642   0.6887   0.1639   0.7647   0.2301   0.6103   0.2336   8.4518   1.3613   7.3268   1.6360 1.124976 2.128347 
1 1 1   26   24   17 o   7.1770   1.1400   0.5905   0.1595   0.6315   0.2179   0.5432   0.2342   7.5051   1.5049   6.8489   1.7127 0.6561875 2.279907 
1 1 1   26   24   18 o   8.8180   0.9523   0.8691   0.1572   1.1135   0.2198   0.6135   0.2248   10.302   1.0669   7.3337   1.5778 2.968588 1.904677 
1 1 1   26   24   19 o   9.5071   0.7983   0.9563   0.1516   0.9484   0.2087   0.9650   0.2206   9.4789   1.1009   9.5353   1.1565 -0.5637646E-01 1.596699 
1 1 1   26   24   20 o   12.741   0.5819   1.6818   0.1477   1.7563   0.2036   1.5991   0.2147   13.061   0.7795   12.421   0.8642 0.6393309 1.163817 
1 1 1   26   24   21 o   6.5298   1.1027   0.4964   0.1427   0.4307   0.2005   0.5638   0.2032   6.0510   1.6227   7.0087   1.4937 -0.9576740 2.205501 
1 1 1   26   24   22 o   11.637   0.5713   1.3978   0.1324   1.2349   0.1820   1.5810   0.1930   10.905   0.8346   12.368   0.7803 -1.462884 1.142591 
1 1 1   26   24   23 o   7.4531   0.8808   0.6104   0.1282   0.5532   0.1766   0.6741   0.1863   7.0109   1.3082   7.8952   1.1799 -0.8843393 1.761672 
1 1 1   26   24   24 o   6.4546   0.9858   0.4790   0.1234   0.4567   0.1688   0.5048   0.1810   6.2987   1.3778   6.6104   1.4103 -0.3117628 1.971656 
1 1 1   26   24   25 o   5.8455   1.0158   0.3994   0.1181   0.3577   0.1623   0.4462   0.1721   5.5083   1.4525   6.1828   1.4205 -0.6745300 2.031660 
1 1 1   26   24   26 o   7.7545   0.7367   0.6501   0.1136   0.6811   0.1553   0.6144   0.1665   7.9901   0.9720   7.5190   1.1073 0.4710822 1.473409 
1 1 1   26   24   27 f   4.0305   1.0477   0.1527   0.1161   0.2780   0.1746   0.0534   0.1554   4.7877   1.5751   3.2733   1.3820 1.514403 2.095414 
1 1 1   26   24   28 o   5.8178   0.9147   0.3996   0.1037   0.4095   0.1439   0.3888   0.1496   5.9206   1.2540   5.7150   1.3321 0.2056165 1.829474 
1 1 1   26   24   29 o   3.9061   0.9885   0.1752   0.0981   0.1635   0.1364   0.1877   0.1412   3.8103   1.3835   4.0018   1.4123 -0.1915421 1.977071 
1 1 1   26   24   30 o   8.4725   0.6079   0.7698   0.1022   0.7257   0.1348   0.8293   0.1566   8.2185   0.8203   8.7265   0.8974 -0.5080490 1.215800 
1 1 1   26   24   31 o   8.5679   0.5381   0.7862   0.0921   0.7422   0.1284   0.8328   0.1322   8.3125   0.7724   8.8233   0.7494 -0.5107489 1.076201 
1 1 1   26   24   32 o   3.2774   0.8893   0.0881   0.0897  -0.0173   0.1256   0.1977   0.1282   2.5706   1.1583   3.9842   1.3497 -1.413618 1.778603 
1 1 1   26   24   33 o   2.9724   0.8758   0.0602   0.0872   0.0286   0.1238   0.0913   0.1228   2.7854   1.2063   3.1594   1.2701 -0.3739746 1.751614 
1 1 1   26   24   34 o   2.6818   0.8159   0.0153   0.0819   0.0747   0.1157  -0.0445   0.1160   3.0056   1.2229   2.3580   1.0805 0.6476133 1.631875 
1 1 1   26   24   35 o   6.7504   0.6082   0.4992   0.0817   0.4792   0.1201   0.5163   0.1113   6.5893   0.9117   6.9116   0.8052 -0.3223219 1.216334 
1 1 1   26   24   36 o   3.0958   0.8301   0.0982   0.0708   0.1013   0.0985   0.0949   0.1019   3.1159   1.1688   3.0757   1.1791 0.4018188E-01 1.660204 
1 1 1   26   24   37 f   3.8775   0.7933   0.1806   0.0661   0.2125   0.0915   0.1457   0.0955   4.2362   1.0770   3.5188   1.1650 0.7173355 1.586505 
1 1 1   26   24   38 o   3.3486   0.8385   0.1234   0.0700   0.0977   0.0923   0.1580   0.1073   3.0570   1.1347   3.6401   1.2349 -0.5831468 1.677092 
1 1 1   26   24   39 o   2.3302   0.7208   0.0038   0.0638   0.0018   0.0893   0.0059   0.0911   2.3080   1.0118   2.3525   1.0268 -0.4444861E-01 1.441566 
1 1 1   26   24   40 o   4.6112   0.6335   0.2386   0.0571   0.2712   0.0803   0.2051   0.0812   5.0110   0.8009   4.2114   0.9818 0.7995791 1.267043 
1 1 1   26   24   41 o   3.2710   0.7292   0.1232   0.0537   0.1378   0.0737   0.1068   0.0783   3.4473   1.0069   3.0947   1.0552 0.3526347 1.458494 
1 1 1   26   24   42 f   4.5593   0.5436   0.2273   0.0478   0.1873   0.0674   0.2678   0.0679   4.0841   0.8531   5.0345   0.6739 -0.9503946 1.087144 
1 1 1   26   24   43 o   2.8156   0.6808   0.0855   0.0463   0.0937   0.0639   0.0766   0.0671   2.9084   0.9530   2.7227   0.9724 0.1857769 1.361540 
1 1 1   26   24   44 o   4.6666   0.4255   0.2279   0.0396   0.2418   0.0559   0.2138   0.0562   4.8171   0.5799   4.5162   0.6227 0.3008647 0.8509200 
1 1 1   26   24   45 o   2.9275   0.5969   0.0955   0.0378   0.1209   0.0533   0.0700   0.0535   3.2824   0.8152   2.5726   0.8721 0.7098382 1.193796 
1 1 1   26   25    0 o   3.5250   1.5576   0.1260   0.3094   0.1260   0.3094   0.1260   0.3094   3.5250   2.2027   3.5250   2.2027 0.000000 0.000000 
1 1 1   26   25    1 o   18.986   0.5798   3.6691   0.2194   4.1280   0.3221   3.2718   0.2996   20.098   0.8012   17.874   0.8382 2.223257 1.159550 
1 1 1   26   25    2 o   3.7581   1.1847  -0.0519   0.1807  -0.0777   0.2562  -0.0265   0.2548   3.6760   1.6555   3.8402   1.6951 -0.1641641 2.369435 
1 1 1   26   25    3 o   15.171   0.6237   2.3630   0.1891   2.3405   0.2629   2.3871   0.2723   15.101   0.8703   15.240   0.8935 -0.1388969 1.247312 
1 1 1   26   25    4 o   6.3167   1.4098   0.4626   0.1991   0.4787   0.2710   0.4437   0.2934   6.4209   1.9441   6.2125   2.0421 0.2084513 2.819519 
1 1 1   26   25    5 o   8.8152   1.1416   0.8686   0.1950   0.9817   0.2704   0.7459   0.2816   9.5735   1.4123   8.0570   1.7940 1.516557 2.283266 
1 1 1   26   25    6 o   3.9592   1.2112  -0.0159   0.1834   0.1326   0.2579  -0.1680   0.2610   4.4822   1.8252   3.4362   1.5926 1.045945 2.422366 
1 1 1   26   25    7 o   5.9037   1.2991   0.3895   0.1791   0.5552   0.2531   0.2232   0.2535   6.9134   1.8094   4.8941   1.8646 2.019273 2.598251 
1 1 1   26   25    8 o   9.4090   1.0156   0.9843   0.1811   1.1739   0.2496   0.7732   0.2633   10.556   1.1824   8.2621   1.6517 2.293961 2.031260 
1 1 1   26   25    9 o   9.8038   0.8912   1.0203   0.1746   1.0680   0.2517   0.9760   0.2425   10.027   1.2552   9.5805   1.2656 0.4464531 1.782432 
1 1 1   26   25   10 o   10.593   0.8015   1.1824   0.1696   1.2268   0.2379   1.1365   0.2419   10.811   1.1001   10.376   1.1659 0.4355068 1.602980 
1 1 1   26   25   11 o   7.7108   1.0728   0.6687   0.1594   0.6518   0.2202   0.6873   0.2311   7.6155   1.4994   7.8060   1.5348 -0.1905451 2.145696 
1 1 1   26   25   12 o   12.484   0.6823   1.6420   0.1674   1.7564   0.2227   1.4932   0.2539   13.044   0.8537   11.924   1.0646 1.119912 1.364639 
1 1 1   26   25   13 o   4.4437   1.2082   0.1634   0.1612   0.2866   0.2140   0.0020   0.2450   5.0781   1.7436   3.8093   1.6731 1.268792 2.416458 
1 1 1   26   25   14 o   4.3820   1.1772   0.1625   0.1494   0.2828   0.2114   0.0424   0.2113   5.0348   1.7325   3.7291   1.5944 1.305635 2.354465 
1 1 1   26   25   15 o   13.079   0.5563   1.7674   0.1451   1.8224   0.1999   1.7062   0.2110   13.313   0.7507   12.846   0.8213 0.4662981 1.112661 
1 1 1   26   25   16 o   6.5369   1.0827   0.4973   0.1392   0.5260   0.1918   0.4654   0.2023   6.7790   1.4567   6.2947   1.6021 0.4843459 2.165354 
1 1 1   26   25   17 o   4.6106   1.1358   0.2230   0.1327   0.1298   0.1836   0.3249   0.1920   3.9589   1.5666   5.2624   1.6449 -1.303486 2.271530 
1 1 1   26   25   18 o   5.2641   1.1372   0.3254   0.1307   0.2961   0.1807   0.3575   0.1894   5.0378   1.5993   5.4903   1.6170 -0.4524899 2.274356 
1 1 1   26   25   19 o   10.938   0.5958   1.2461   0.1302   1.1904   0.1805   1.3064   0.1881   10.682   0.8449   11.193   0.8402 -0.5109930 1.191565 
1 1 1   26   25   20 o   5.2607   1.0699   0.3290   0.1223   0.4127   0.1694   0.2376   0.1769   5.9413   1.4387   4.5800   1.5840 1.361257 2.139834 
1 1 1   26   25   21 o   3.2361   0.9888   0.0141   0.1193   0.0773   0.1656  -0.0540   0.1719   3.5120   1.4514   2.9601   1.3433 0.5518694 1.977631 
1 1 1   26   25   22 o   4.0648   1.0540   0.1719   0.1147   0.2272   0.1589   0.1118   0.1657   4.4409   1.5027   3.6888   1.4783 0.7520683 2.107986 
1 1 1   26   25   23 o   9.7819   0.5639   1.0076   0.1096   1.1373   0.1550   0.8782   0.1549   10.444   0.7421   9.1199   0.8493 1.324052 1.127802 
1 1 1   26   25   24 o   4.2119   0.9881   0.1935   0.1034   0.0915   0.1417   0.3097   0.1512   3.3786   1.3618   5.0452   1.4320 -1.666624 1.976179 
1 1 1   26   25   25 f   2.7977   0.8781  -0.0169   0.1002   0.0414   0.1399  -0.0783   0.1435   3.0486   1.3001   2.5468   1.1807 0.5018418 1.756198 
1 1 1   26   25   26 o   9.3288   0.5144   0.9159   0.0954   0.7881   0.1315   1.0579   0.1386   8.6192   0.7629   10.039   0.6902 -1.419360 1.028732 
1 1 1   26   25   27 o   4.3444   0.9078   0.2237   0.0943   0.3637   0.1350   0.0901   0.1319   5.4670   1.2597   3.2218   1.3074 2.245228 1.815530 
1 1 1   26   25   28 o   4.7205   0.9014   0.2777   0.0871   0.2818   0.1213   0.2733   0.1251   4.7710   1.2542   4.6700   1.2948 0.1009841 1.802710 
1 1 1   26   25   29 o   3.1425   0.8847   0.0858   0.0850   0.0396   0.1174   0.1367   0.1233   2.7964   1.1917   3.4886   1.3079 -0.6922507 1.769359 
1 1 1   26   25   30 o   3.6621   0.9085   0.1588   0.0823   0.1456   0.1117   0.1746   0.1217   3.5339   1.2551   3.7903   1.3138 -0.2564361 1.816984 
1 1 1   26   25   31 f   3.2659   0.8705   0.1130   0.0778   0.0942   0.1083   0.1330   0.1118   3.1033   1.2097   3.4285   1.2519 -0.3252833 1.740934 
1 1 1   26   25   32 o   3.0816   0.8105   0.0783   0.0748   0.1742   0.1049  -0.0211   0.1067   3.7943   1.2198   2.3690   1.0676 1.425306 1.621029 
1 1 1   26   25   33 o   10.743   0.3637   1.1598   0.0767   1.0307   0.0978   1.3661   0.1237   10.004   0.4890   11.482   0.5386 -1.477620 0.7274023 
1 1 1   26   25   34 o   5.7726   0.6881   0.3641   0.0767   0.4546   0.1220   0.3051   0.0986   6.3889   0.9550   5.1564   0.9910 1.232571 1.376288 
1 1 1   26   25   35 o   3.4585   0.8524   0.1381   0.0727   0.1231   0.1017   0.1538   0.1039   3.3166   1.1954   3.6005   1.2155 -0.2838945 1.704840 
1 1 1   26   25   36 o   2.6216   0.7732   0.0399   0.0672   0.0314   0.0908   0.0502   0.0998   2.5163   1.0590   2.7269   1.1269 -0.2105830 1.546365 
1 1 1   26   25   37 o   4.9193   0.7437   0.2924   0.0708   0.3374   0.0910   0.2238   0.1125   5.5815   0.8156   4.2571   1.2439 1.324384 1.487445 
1 1 1   26   25   38 o   2.4807   0.7309   0.0338   0.0602   0.0404   0.0844   0.0269   0.0860   2.5232   1.0386   2.4381   1.0286 0.8509898E-01 1.461781 
1 1 1   26   25   39 o   2.1329   0.6656  -0.0060   0.0555  -0.0096   0.0816  -0.0029   0.0757   2.1483   0.9524   2.1175   0.9301 0.3080893E-01 1.331250 
1 1 1   26   25   40 o   2.1493   0.6428   0.0153   0.0478   0.0272   0.0675   0.0034   0.0677   2.2425   0.9266   2.0561   0.8912 0.1864128 1.285570 
1 1 1   26   25   41 o   4.3492   0.5104   0.2049   0.0430   0.1749   0.0608   0.2349   0.0608   3.9721   0.7932   4.7263   0.6427 -0.7542076 1.020887 
1 1 1   26   25   42 o   2.8141   0.6086   0.0831   0.0421   0.1381   0.0582   0.0228   0.0610   3.5009   0.8410   2.1274   0.8800 1.373547 1.217270 
1 1 1   26   25   43 o   4.9789   0.3548   0.2559   0.0353   0.2613   0.0489   0.2501   0.0509   5.0383   0.4855   4.9195   0.5174 0.1187587 0.7095373 
1 1 1   26   26    0 o   2.7912   1.2793   0.0344   0.2320   0.0344   0.2320   0.0344   0.2320   2.7912   1.8093   2.7912   1.8093 0.000000 0.000000 
1 1 1   26   26    1 o   4.3685   1.2408   0.1520   0.1648   0.1559   0.2475   0.1489   0.2208   4.4488   1.7971   4.2883   1.7113 0.1604919 2.481536 
1 1 1   26   26    2 o   4.7281   1.2245   0.2270   0.1531   0.2998   0.2214   0.1603   0.2120   5.1537   1.7731   4.3025   1.6894 0.8512635 2.449032 
1 1 1   26   26    3 o   8.4498   0.9665   0.7852   0.1575   0.9544   0.2297   0.6351   0.2163   9.4319   1.2178   7.4677   1.5012 1.964216 1.933021 
1 1 1   26   26    4 o   4.7858   1.2460   0.2401   0.1569   0.2449   0.2240   0.2354   0.2198   4.8195   1.7707   4.7521   1.7534 0.6743717E-01 2.491936 
1 1 1   26   26    5 o   4.7502   1.2451   0.2313   0.1588   0.1766   0.2230   0.2875   0.2260   4.4294   1.7343   5.0711   1.7871 -0.6417513 2.490277 
1 1 1   26   26    6 o   10.767   0.6672   1.2119   0.1436   1.2125   0.1994   1.2113   0.2068   10.778   0.9252   10.755   0.9615 0.2332115E-01 1.334398 
1 1 1   26   26    7 o   3.2923   1.0325  -0.0579   0.1419   0.0709   0.1973  -0.1960   0.2042   3.7468   1.5683   2.8378   1.3432 0.9090683 2.064917 
1 1 1   26   26    8 o   9.0059   0.7890   0.8625   0.1419   0.7993   0.1956   0.9327   0.2061   8.6509   1.1307   9.3609   1.1007 -0.7100172 1.577990 
1 1 1   26   26    9 o   7.7170   0.9629   0.6730   0.1429   0.7489   0.1937   0.5823   0.2117   8.3531   1.1593   7.0809   1.5378 1.272252 1.925867 
1 1 1   26   26   10 o   9.2259   0.8471   0.9224   0.1552   0.8894   0.2306   0.9498   0.2099   9.0276   1.2770   9.4241   1.1134 -0.3964968 1.694238 
1 1 1   26   26   11 o   11.433   0.6370   1.3666   0.1456   1.3206   0.2016   1.4167   0.2104   11.234   0.8973   11.632   0.9043 -0.3975153 1.273942 
1 1 1   26   26   12 o   6.2195   1.1477   0.4645   0.1449   0.5042   0.2012   0.4217   0.2088   6.5336   1.5590   5.9055   1.6848 0.6280966 2.295459 
1 1 1   26   26   13 o   5.1249   1.1966   0.3224   0.1522   0.4132   0.1855   0.1349   0.2666   5.8986   1.5513   4.3511   1.8224 1.547506 2.393213 
1 1 1   26   26   14 o   6.3986   1.0784   0.4844   0.1358   0.4840   0.1844   0.4850   0.2008   6.4318   1.4659   6.3654   1.5822 0.6632233E-01 2.156887 
1 1 1   26   26   15 o   6.1287   1.0452   0.4435   0.1266   0.4477   0.1736   0.4386   0.1850   6.1896   1.4300   6.0679   1.5248 0.1216941 2.090391 
1 1 1   26   26   16 o   15.938   0.4028   2.5901   0.1282   2.4689   0.1761   2.7271   0.1872   15.544   0.5663   16.332   0.5731 -0.7885723 0.8056872 
1 1 1   26   26   17 o   4.2826   1.0842   0.2036   0.1179   0.1957   0.1621   0.2124   0.1719   4.2136   1.5104   4.3516   1.5558 -0.1380100 2.168354 
1 1 1   26   26   18 o   9.4555   0.6184   0.9495   0.1164   1.0353   0.1635   0.8612   0.1659   9.9197   0.8242   8.9914   0.9223 0.9283171 1.236889 
1 1 1   26   26   19 o   4.9726   1.0460   0.3020   0.1118   0.3166   0.1567   0.2869   0.1597   5.0975   1.4613   4.8478   1.4971 0.2496586 2.092037 
1 1 1   26   26   20 o   5.5095   0.9541   0.3657   0.1048   0.4136   0.1479   0.3172   0.1487   5.9215   1.2845   5.0975   1.4112 0.8240285 1.908260 
1 1 1   26   26   21 o   9.2236   0.5417   0.9019   0.0995   0.9779   0.1398   0.8238   0.1417   9.6447   0.7249   8.8024   0.8051 0.8422985 1.083332 
1 1 1   26   26   22 o   4.8921   0.9342   0.2966   0.0969   0.3806   0.1354   0.2083   0.1388   5.6500   1.2321   4.1342   1.4047 1.515762 1.868495 
1 1 1   26   26   23 o   2.8712   0.8766   0.0196   0.0943  -0.0407   0.1313   0.0838   0.1355   2.5379   1.1576   3.2046   1.3168 -0.6667097 1.753300 
1 1 1   26   26   24 o   7.9736   0.5554   0.6836   0.0885   0.6454   0.1227   0.7251   0.1277   7.7362   0.7929   8.2110   0.7778 -0.4748354 1.110739 
1 1 1   26   26   25 o   4.3444   0.9177   0.2358   0.0859   0.2156   0.1184   0.2581   0.1247   4.1585   1.2904   4.5302   1.3053 -0.3716521 1.835446 
1 1 1   26   26   26 o   7.1840   0.5848   0.5604   0.0840   0.5450   0.1194   0.5754   0.1182   7.0751   0.8437   7.2928   0.8101 -0.2176809 1.169640 
1 1 1   26   26   27 o   2.6619   0.8167   0.0210   0.0806   0.0281   0.1121   0.0135   0.1159   2.6859   1.1552   2.6379   1.1547 0.4801679E-01 1.633360 
1 1 1   26   26   28 o   3.1244   0.8108   0.0753   0.0769   0.1915   0.1084  -0.0427   0.1092   3.9545   1.2359   2.2942   1.0500 1.660358 1.621674 
1 1 1   26   26   29 o   3.9531   0.8571   0.1910   0.0746   0.2086   0.1028   0.1714   0.1084   4.1416   1.1822   3.7645   1.2412 0.3771322 1.714107 
1 1 1   26   26   30 o   3.0287   0.8332   0.0827   0.0748   0.0362   0.1064   0.1281   0.1052   2.6868   1.1394   3.3705   1.2161 -0.6836860 1.666437 
1 1 1   26   26   31 o   3.8432   0.8518   0.1780   0.0732   0.1547   0.1017   0.2031   0.1053   3.6072   1.2024   4.0792   1.2069 -0.4719870 1.703670 
1 1 1   26   26   32 o   2.6703   0.7824   0.0428   0.0694   0.0732   0.0958   0.0092   0.1007   2.8686   1.1329   2.4721   1.0794 0.3965123 1.564764 
1 1 1   26   26   33 o   2.6348   0.7952   0.0278   0.0751  -0.0080   0.1137   0.0555   0.1000   2.5043   1.1159   2.7653   1.1331 -0.2610557 1.590356 
1 1 1   26   26   34 f   3.2321   0.7226   0.1035   0.0623   0.2067   0.0871  -0.0045   0.0891   4.1957   1.0415   2.2685   1.0018 1.927166 1.445159 
1 1 1   26   26   35 o   1.8592   0.6192  -0.0723   0.0594  -0.0884   0.0837  -0.0560   0.0842   1.7855   0.8515   1.9329   0.8992 -0.1473486 1.238420 
1 1 1   26   26   36 o   2.6767   0.7425   0.0602   0.0577   0.0477   0.0767   0.0765   0.0876   2.5119   1.0063   2.8416   1.0920 -0.3297000 1.484970 
1 1 1   26   26   37 o   2.3778   0.6739   0.0307   0.0515  -0.0152   0.0728   0.0767   0.0729   1.9995   0.8921   2.7560   1.0104 -0.7565119 1.347872 
1 1 1   26   26   38 o   6.6712   0.3244   0.4566   0.0433   0.4470   0.0607   0.4666   0.0618   6.5993   0.4597   6.7430   0.4580 -0.1437235 0.6488596 
1 1 1   26   26   39 o   3.2623   0.6546   0.1200   0.0451   0.0954   0.0616   0.1482   0.0662   2.9255   0.9345   3.5991   0.9168 -0.6735334 1.309142 
1 1 1   26   26   40 o   2.2367   0.6420   0.0176   0.0472   0.0700   0.0702  -0.0256   0.0637   2.6714   0.9898   1.8019   0.8177 0.8695112 1.283914 
1 1 1   26   26   41 o   2.6977   0.6478   0.0776   0.0419   0.0683   0.0594   0.0869   0.0592   2.5835   0.9154   2.8120   0.9169 -0.2284741 1.295628 
1 1 1   26   27    0 o   9.2186   0.6659   0.8993   0.1704   0.8993   0.1704   0.8993   0.1704   9.2186   0.9417   9.2186   0.9417 0.000000 0.000000 
1 1 1   26   27    1 o   3.7747   1.0698   0.1130   0.1231   0.0901   0.1739   0.1361   0.1742   3.6439   1.4936   3.9055   1.5320 -0.2615423 2.139646 
1 1 1   26   27    2 o   3.3826   1.0294   0.0216   0.1293  -0.0642   0.1920   0.0928   0.1750   3.1009   1.4104   3.6644   1.4997 -0.5634918 2.058716 
1 1 1   26   27    3 o   5.0737   1.0838   0.3043   0.1250   0.1937   0.1812   0.4047   0.1726   4.2898   1.5900   5.8577   1.4733 -1.567917 2.167664 
1 1 1   26   27    4 o   6.2824   1.0217   0.4620   0.1258   0.4722   0.1792   0.4521   0.1766   6.3537   1.4427   6.2111   1.4472 0.1426325 2.043450 
1 1 1   26   27    5 o   5.9106   1.1163   0.4186   0.1337   0.3995   0.1780   0.4434   0.2024   5.7882   1.5188   6.0330   1.6363 -0.2447276 2.232518 
1 1 1   26   27    6 o   6.1912   1.0722   0.4569   0.1317   0.4593   0.1814   0.4541   0.1915   6.2340   1.4761   6.1484   1.5555 0.8562326E-01 2.144443 
1 1 1   26   27    7 o   3.7805   1.0909   0.1062   0.1305   0.1318   0.1867   0.0818   0.1824   3.9250   1.5710   3.6361   1.5141 0.2888787 2.181863 
1 1 1   26   27    8 o   5.1707   1.1159   0.3231   0.1262   0.3008   0.1814   0.3441   0.1756   5.0013   1.6037   5.3401   1.5521 -0.3387380 2.231824 
1 1 1   26   27    9 o   3.4304   1.0361   0.0468   0.1264   0.0149   0.1806   0.0773   0.1768   3.2966   1.4423   3.5642   1.4879 -0.2675855 2.072252 
1 1 1   26   27   10 o   3.6134   1.0415   0.0974   0.1194   0.0610   0.1754   0.1289   0.1630   3.4624   1.4653   3.7644   1.4805 -0.3020139 2.083028 
1 1 1   26   27   11 o   3.2350   0.9812   0.0360   0.1142   0.0628   0.1578   0.0067   0.1653   3.3439   1.4014   3.1260   1.3737 0.2178674 1.962388 
1 1 1   26   27   12 o   7.4751   0.7462   0.6081   0.1113   0.5593   0.1546   0.6607   0.1605   7.1482   1.0816   7.8020   1.0283 -0.6538434 1.492388 
1 1 1   26   27   13 o   6.4106   0.9188   0.5048   0.1142   0.6515   0.1529   0.3194   0.1719   7.7568   0.9855   5.0644   1.5511 2.692398 1.837650 
1 1 1   26   27   14 o   8.5245   0.6336   0.7780   0.1078   0.7591   0.1475   0.7996   0.1580   8.4269   0.8752   8.6221   0.9163 -0.1951733 1.267150 
1 1 1   26   27   15 o   5.9234   0.8824   0.4189   0.1038   0.5571   0.1459   0.2769   0.1478   7.1153   1.0250   4.7314   1.4365 2.383904 1.764752 
1 1 1   26   27   16 o   4.0408   1.0110   0.1809   0.1072   0.0890   0.1474   0.2837   0.1560   3.3458   1.3741   4.7358   1.4834 -1.390051 2.022009 
1 1 1   26   27   17 o   3.1092   0.9264   0.0279   0.1042  -0.0778   0.1430   0.1475   0.1521   2.5166   1.1712   3.7017   1.4356 -1.185102 1.852737 
1 1 1   26   27   18 o   9.3192   0.5412   0.9312   0.1004   0.9997   0.1395   0.8576   0.1446   9.7118   0.7181   8.9266   0.8100 0.7851658 1.082479 
1 1 1   26   27   19 o   4.7489   0.9731   0.2904   0.0986   0.3273   0.1377   0.2516   0.1412   5.0866   1.3363   4.4112   1.4148 0.6754546 1.946116 
1 1 1   26   27   20 o   12.574   0.4061   1.6621   0.1003   1.7496   0.1324   1.5445   0.1536   13.019   0.5087   12.128   0.6332 0.8907089 0.8122020 
1 1 1   26   27   21 o   5.2347   0.8864   0.3399   0.0924   0.3960   0.1293   0.2816   0.1319   5.7600   1.1634   4.7095   1.3378 1.050429 1.772892 
1 1 1   26   27   22 o   3.1927   0.9026   0.0918   0.0884   0.0541   0.1234   0.1315   0.1268   2.9267   1.2333   3.4586   1.3183 -0.5319424 1.805229 
1 1 1   26   27   23 o   2.9617   0.8713   0.0625   0.0856   0.0758   0.1185   0.0479   0.1239   3.0304   1.2360   2.8931   1.2283 0.1372890 1.742505 
1 1 1   26   27   24 o   5.5093   0.7619   0.3557   0.0809   0.3752   0.1132   0.3355   0.1157   5.7008   1.0306   5.3179   1.1224 0.3828912 1.523817 
1 1 1   26   27   25 o   9.6890   0.4255   0.9811   0.0824   1.0176   0.1172   0.9454   0.1159   9.8729   0.5937   9.5051   0.6096 0.3677759 0.8509542 
1 1 1   26   27   26 o   3.3190   0.8894   0.0956   0.0859   0.2013   0.1298   0.0134   0.1145   4.0131   1.3584   2.6248   1.1483 1.388276 1.778724 
1 1 1   26   27   27 o   5.7331   0.6766   0.3686   0.0759   0.3951   0.1106   0.3450   0.1045   5.9748   0.9256   5.4914   0.9870 0.4833965 1.353130 
1 1 1   26   27   28 o   2.8724   0.8213   0.0669   0.0732   0.0682   0.1024   0.0657   0.1047   2.8744   1.1581   2.8705   1.1649 0.3905535E-02 1.642621 
1 1 1   26   27   29 o   3.8696   0.8526   0.1777   0.0725   0.1514   0.0953   0.2139   0.1118   3.5757   1.1637   4.1634   1.2463 -0.5876911 1.705133 
1 1 1   26   27   30 o   2.2888   0.7183  -0.0108   0.0660  -0.0329   0.0918   0.0128   0.0949   2.1426   0.9747   2.4350   1.0553 -0.2923739 1.436617 
1 1 1   26   27   31 o   2.6603   0.7572   0.0546   0.0618   0.0518   0.0868   0.0575   0.0881   2.6317   1.0635   2.6889   1.0780 -0.5717754E-01 1.514364 
1 1 1   26   27   32 o   3.9847   0.7112   0.1843   0.0567   0.2031   0.0829   0.1677   0.0779   4.1788   1.0027   3.7906   1.0089 0.3881483 1.422441 
1 1 1   26   27   33 o   2.1301   0.6558  -0.0096   0.0546   0.0379   0.0766  -0.0590   0.0780   2.4277   0.9925   1.8324   0.8576 0.5953019 1.311658 
1 1 1   26   27   34 o   3.3963   0.6936   0.1322   0.0501   0.1091   0.0695   0.1574   0.0725   3.1040   0.9922   3.6885   0.9694 -0.5845590 1.387147 
1 1 1   26   27   35 f   2.3687   0.6828   0.0360   0.0512   0.0478   0.0685   0.0211   0.0769   2.4378   0.9596   2.2996   0.9716 0.1382313 1.365586 
1 1 1   26   27   36 o   2.1016   0.6314   0.0116   0.0466  -0.0039   0.0656   0.0273   0.0661   1.9759   0.8667   2.2274   0.9183 -0.2515696 1.262753 
1 1 1   26   27   37 o   2.0300   0.6137   0.0035   0.0452  -0.0233   0.0629   0.0321   0.0649   1.8045   0.8162   2.2555   0.9167 -0.4509685 1.227361 
1 1 1   26   27   38 o   2.0962   0.6109   0.0191   0.0421  -0.0028   0.0583   0.0429   0.0607   1.8780   0.8206   2.3144   0.9051 -0.4364430 1.221713 
1 1 1   26   28    0 o   2.9264   1.1628   0.1403   0.1438   0.1403   0.1438   0.1403   0.1438   2.9264   1.6444   2.9264   1.6444 0.000000 0.000000 
1 1 1   26   28    1 o   4.9558   0.9888   0.3006   0.1024   0.3206   0.1447   0.2806   0.1449   5.1280   1.3805   4.7837   1.4162 0.3442583 1.977696 
1 1 1   26   28    2 f   3.8341   1.0025   0.1584   0.1031   0.2044   0.1480   0.1151   0.1436   4.1564   1.4478   3.5119   1.3869 0.6444933 2.004914 
1 1 1   26   28    3 o   3.4533   0.9870   0.1005   0.1063   0.0695   0.1553   0.1279   0.1458   3.3057   1.3880   3.6010   1.4036 -0.2953298 1.974040 
1 1 1   26   28    4 o   3.6557   0.9949   0.1362   0.1025   0.1184   0.1420   0.1557   0.1481   3.5173   1.3823   3.7940   1.4312 -0.2766747 1.989744 
1 1 1   26   28    5 o   6.2007   0.8547   0.4479   0.1021   0.4133   0.1411   0.4859   0.1478   5.9272   1.2316   6.4741   1.1853 -0.5469127 1.709328 
1 1 1   26   28    6 o   3.8293   1.0307   0.1601   0.1086   0.1605   0.1433   0.1596   0.1665   3.7997   1.4130   3.8589   1.5008 -0.5929422E-01 2.061364 
1 1 1   26   28    7 o   7.7796   0.6702   0.6596   0.1033   0.5510   0.1426   0.7793   0.1498   7.0631   1.0098   8.4961   0.8814 -1.433018 1.340328 
1 1 1   26   28    8 f   3.1814   0.9466   0.0556   0.1046  -0.0036   0.1465   0.1171   0.1492   2.8520   1.2691   3.5107   1.4047 -0.6587076 1.893139 
1 1 1   26   28    9 o   4.8102   1.0016   0.2925   0.1028   0.2939   0.1433   0.2910   0.1476   4.8311   1.4014   4.7893   1.4314 0.4174232E-01 2.003233 
1 1 1   26   28   10 o   5.5810   0.9773   0.3907   0.1086   0.4095   0.1546   0.3723   0.1527   5.7311   1.3664   5.4310   1.3976 0.3000784 1.954623 
1 1 1   26   28   11 o   4.3909   1.0207   0.2438   0.1046   0.2985   0.1539   0.1969   0.1426   4.7836   1.4682   3.9982   1.4185 0.7854176 2.041487 
1 1 1   26   28   12 o   4.6096   0.9937   0.2737   0.1006   0.3114   0.1437   0.2376   0.1407   4.9164   1.3963   4.3029   1.4144 0.6135516 1.987490 
1 1 1   26   28   13 o   4.7751   1.0045   0.2898   0.1040   0.2246   0.1385   0.3739   0.1573   4.1936   1.4031   5.3566   1.4378 -1.163055 2.008976 
1 1 1   26   28   14 o   3.6796   0.9658   0.1521   0.0989   0.2231   0.1382   0.0776   0.1415   4.1818   1.4015   3.1773   1.3291 1.004500 1.931507 
1 1 1   26   28   15 o   6.2311   0.7374   0.4488   0.0884   0.5192   0.1235   0.3749   0.1266   6.8676   0.8990   5.5946   1.1690 1.272973 1.474726 
1 1 1   26   28   16 o   5.1416   0.8560   0.3217   0.0867   0.3104   0.1210   0.3336   0.1241   5.0442   1.2127   5.2391   1.2085 -0.1948905 1.712046 
1 1 1   26   28   17 o   3.7034   0.9179   0.1631   0.0844   0.1372   0.1174   0.1908   0.1215   3.4770   1.2816   3.9298   1.3143 -0.4527514 1.835725 
1 1 1   26   28   18 o   4.8862   0.8392   0.2896   0.0813   0.2868   0.1135   0.2925   0.1165   4.8687   1.1769   4.9037   1.1965 -0.3500366E-01 1.678327 
1 1 1   26   28   19 o   2.8573   0.8459   0.0523   0.0812   0.0438   0.1134   0.0613   0.1164   2.7907   1.1795   2.9239   1.2130 -0.1331797 1.691891 
1 1 1   26   28   20 o   6.9074   0.5504   0.5130   0.0760   0.5076   0.1058   0.5188   0.1093   6.8754   0.7694   6.9394   0.7873 -0.6406736E-01 1.100849 
1 1 1   26   28   21 o   3.5910   0.8538   0.1495   0.0756   0.2061   0.1059   0.0907   0.1079   4.1072   1.2093   3.0748   1.2056 1.032414 1.707575 
1 1 1   26   28   22 o   3.9947   0.8733   0.1936   0.0815   0.2692   0.1140   0.1147   0.1165   4.6929   1.2079   3.2966   1.2617 1.396263 1.746676 
1 1 1   26   28   23 f   4.1700   0.8820   0.2129   0.0809   0.1616   0.1126   0.2677   0.1164   3.6749   1.2646   4.6650   1.2297 -0.9901133 1.763943 
1 1 1   26   28   24 o   5.9077   0.7393   0.3987   0.0851   0.4166   0.1276   0.3845   0.1141   5.9508   1.1138   5.8646   0.9726 0.8622217E-01 1.478645 
1 1 1   26   28   25 f   3.0848   0.8339   0.0719   0.0778  -0.0136   0.1058   0.1724   0.1148   2.3977   1.0724   3.7719   1.2774 -1.374133 1.667844 
1 1 1   26   28   26 o   3.7576   0.8349   0.1633   0.0745   0.0872   0.1036   0.2450   0.1073   3.0241   1.1824   4.4912   1.1791 -1.467071 1.669828 
1 1 1   26   28   27 o   2.7524   0.8170   0.0430   0.0753   0.0271   0.0993   0.0645   0.1154   2.5670   1.0951   2.9379   1.2127 -0.3709228 1.633998 
1 1 1   26   28   28 o   1.8599   0.6262  -0.0907   0.0636  -0.0910   0.0891  -0.0904   0.0908   1.8473   0.8803   1.8726   0.8907 -0.2531743E-01 1.252371 
1 1 1   26   28   29 o   2.7640   0.7556   0.0701   0.0594   0.0670   0.0821   0.0734   0.0862   2.7223   1.0549   2.8057   1.0822 -0.8339620E-01 1.511255 
1 1 1   26   28   30 o   2.6790   0.7066   0.0549   0.0559   0.1212   0.0791  -0.0110   0.0789   3.2523   1.0601   2.1057   0.9346 1.146628 1.413272 
1 1 1   26   28   31 o   2.9831   0.7418   0.0964   0.0550   0.0940   0.0790   0.0987   0.0767   2.9635   1.0553   3.0027   1.0427 -0.3914261E-01 1.483542 
1 1 1   26   28   32 o   2.4882   0.6884   0.0480   0.0509   0.0203   0.0722   0.0754   0.0717   2.2406   0.9438   2.7359   1.0023 -0.4952714 1.376726 
1 1 1   26   28   33 o   2.8468   0.6631   0.0815   0.0477   0.1379   0.0680   0.0266   0.0670   3.4616   0.9525   2.2321   0.9227 1.229445 1.326126 
1 1 1   26   28   34 o   2.5051   0.6653   0.0486   0.0467   0.0130   0.0618   0.0961   0.0714   2.0523   0.8691   2.9578   1.0075 -0.9055912 1.330529 
1 1 1   26   28   35 o   3.1738   0.6187   0.1137   0.0406   0.1022   0.0565   0.1260   0.0584   3.0123   0.8824   3.3353   0.8674 -0.3230095 1.237317 
1 1 1   26   29    0 o   5.6536   0.8864   0.3868   0.1237   0.3868   0.1237   0.3868   0.1237   5.6536   1.2536   5.6536   1.2536 0.000000 0.000000 
1 1 1   26   29    1 o   2.7031   0.8446   0.0071   0.0899  -0.0062   0.1268   0.0206   0.1276   2.6328   1.1758   2.7734   1.2128 -0.1406016 1.689197 
1 1 1   26   29    2 o   2.8348   0.8566   0.0254   0.0894   0.0959   0.1271  -0.0436   0.1257   3.2117   1.2916   2.4579   1.1256 0.7538323 1.713200 
1 1 1   26   29    3 o   3.2434   0.9065   0.0997   0.0883   0.1396   0.1250   0.0599   0.1248   3.5155   1.3171   2.9714   1.2459 0.5440845 1.813011 
1 1 1   26   29    4 o   3.2946   0.9228   0.1076   0.0901   0.1166   0.1303   0.0994   0.1247   3.3650   1.3235   3.2242   1.2864 0.1408439 1.845666 
1 1 1   26   29    5 o   6.7574   0.6797   0.5162   0.0868   0.3815   0.1210   0.6593   0.1247   5.6996   1.1008   7.8153   0.7978 -2.115725 1.359476 
1 1 1   26   29    6 o   3.3909   0.9151   0.1220   0.0869   0.0921   0.1210   0.1539   0.1250   3.1557   1.2641   3.6260   1.3235 -0.4702282 1.830206 
1 1 1   26   29    7 o   4.4852   0.9379   0.2581   0.0914   0.2916   0.1211   0.2138   0.1393   4.8648   1.2406   4.1056   1.4069 0.7591972 1.875732 
1 1 1   26   29    8 o   9.9909   0.4439   1.0512   0.0882   1.1002   0.1209   0.9953   0.1292   10.269   0.5884   9.7125   0.6649 0.5569525 0.8878535 
1 1 1   26   29    9 o   3.9159   0.9199   0.1885   0.0845   0.1660   0.1188   0.2115   0.1204   3.7156   1.2967   4.1162   1.3051 -0.4006000 1.839735 
1 1 1   26   29   10 o   2.5269   0.8006  -0.0367   0.0883  -0.1379   0.1293   0.0517   0.1209   2.1584   1.0362   2.8954   1.2206 -0.7369659 1.601155 
1 1 1   26   29   11 o   5.2609   0.8197   0.3328   0.0841   0.3705   0.1183   0.2944   0.1197   5.6214   1.0914   4.9005   1.2234 0.7209625 1.639450 
1 1 1   26   29   12 o   7.1891   0.5942   0.5602   0.0850   0.6398   0.1239   0.4894   0.1168   7.6935   0.8054   6.6847   0.8738 1.008780 1.188414 
1 1 1   26   29   13 o   8.1588   0.5594   0.7004   0.0891   0.6422   0.1126   0.7981   0.1458   7.7630   0.7250   8.5545   0.8522 -0.7914701 1.118851 
1 1 1   26   29   14 o   3.1826   0.8689   0.0967   0.0812   0.1478   0.1136   0.0433   0.1162   3.5558   1.2655   2.8094   1.1910 0.7464402 1.737853 
1 1 1   26   29   15 o   2.6819   0.8087  -0.0009   0.0847   0.1043   0.1146  -0.1279   0.1259   3.2102   1.2460   2.1537   1.0312 1.056440 1.617378 
1 1 1   26   29   16 o   5.5465   0.7118   0.3513   0.0770   0.3886   0.1088   0.3138   0.1089   5.9308   0.9169   5.1622   1.0889 0.7686052 1.423532 
1 1 1   26   29   17 f   2.6850   0.8273   0.0131   0.0843   0.0554   0.1211  -0.0266   0.1175   2.9187   1.2256   2.4513   1.1116 0.4674065 1.654646 
1 1 1   26   29   18 o   5.6476   0.7075   0.3614   0.0783   0.3834   0.1141   0.3418   0.1076   5.8552   0.9743   5.4400   1.0261 0.4151459 1.414930 
1 1 1   26   29   19 o   2.5437   0.7929   0.0002   0.0793  -0.0307   0.1115   0.0319   0.1128   2.3729   1.0782   2.7144   1.1629 -0.3415048 1.585850 
1 1 1   26   29   20 o   5.7000   0.7013   0.3687   0.0782   0.3830   0.1097   0.3538   0.1114   5.8779   0.9335   5.5222   1.0469 0.3556771 1.402671 
1 1 1   26   29   21 o   2.9631   0.8181   0.0772   0.0723   0.1203   0.1011   0.0319   0.1035   3.2908   1.1916   2.6354   1.1211 0.6553748 1.636124 
1 1 1   26   29   22 o   2.9829   0.7994   0.0814   0.0690   0.1356   0.0964   0.0245   0.0987   3.4208   1.1706   2.5451   1.0891 0.8757868 1.598825 
1 1 1   26   29   23 o   2.3963   0.7476  -0.0252   0.0712   0.0581   0.1113  -0.0828   0.0925   2.8671   1.1876   1.9256   0.9085 0.9414426 1.495275 
1 1 1   26   29   24 o   3.5043   0.7734   0.1433   0.0603   0.1254   0.0837   0.1626   0.0869   3.3030   1.0905   3.7057   1.0969 -0.4027121 1.546737 
1 1 1   26   29   25 o   2.9694   0.7524   0.0927   0.0577   0.1179   0.0807   0.0664   0.0825   3.2188   1.0711   2.7200   1.0570 0.4987142 1.504871 
1 1 1   26   29   26 o   2.4154   0.7166   0.0254   0.0583   0.0072   0.0776   0.0490   0.0884   2.2080   0.9556   2.6227   1.0682 -0.4146883 1.433264 
1 1 1   26   29   27 o   5.4997   0.4629   0.3209   0.0505   0.3558   0.0700   0.2832   0.0728   5.8357   0.5999   5.1636   0.7052 0.6720648 0.9258698 
1 1 1   26   29   28 o   3.1747   0.7269   0.1118   0.0528   0.0896   0.0704   0.1405   0.0798   2.8809   0.9991   3.4686   1.0561 -0.5877726 1.453822 
1 1 1   26   29   29 o   2.2322   0.6578   0.0165   0.0507   0.0541   0.0706  -0.0236   0.0729   2.5150   0.9777   1.9493   0.8803 0.5657252 1.315614 
1 1 1   26   29   30 o   2.4724   0.6713   0.0460   0.0490   0.0876   0.0700   0.0060   0.0686   2.8573   0.9954   2.0875   0.9009 0.7697790 1.342609 
1 1 1   26   29   31 o   2.1466   0.6313   0.0171   0.0460   0.0452   0.0645  -0.0118   0.0655   2.3744   0.9321   1.9187   0.8516 0.4556501 1.262515 
1 1 1   26   29   32 o   2.7412   0.6499   0.0796   0.0422   0.0628   0.0574   0.0994   0.0623   2.5062   0.8990   2.9762   0.9388 -0.4700081 1.299821 
1 1 1   26   30    0 o   9.3513   0.4001   0.9012   0.1050   0.9012   0.1050   0.9012   0.1050   9.3513   0.5659   9.3513   0.5659 0.000000 0.000000 
1 1 1   26   30    1 o   3.2265   0.8542   0.1103   0.0749   0.0885   0.1062   0.1319   0.1057   3.0491   1.1962   3.4038   1.2196 -0.3546877 1.708327 
1 1 1   26   30    2 o   4.9225   0.7702   0.2872   0.0741   0.3392   0.1051   0.2357   0.1046   5.4332   1.0054   4.4118   1.1670 1.021441 1.540364 
1 1 1   26   30    3 o   2.6905   0.8088   0.0350   0.0761   0.0391   0.1074   0.0308   0.1080   2.7137   1.1475   2.6674   1.1401 0.4629779E-01 1.617530 
1 1 1   26   30    4 o   3.1785   0.8550   0.0991   0.0778   0.0482   0.1106   0.1490   0.1094   2.7971   1.1726   3.5599   1.2445 -0.7628653 1.709952 
1 1 1   26   30    5 o   3.1555   0.8725   0.0974   0.0798   0.1095   0.1163   0.0866   0.1096   3.2562   1.2571   3.0549   1.2101 0.2012310 1.744902 
1 1 1   26   30    6 o   2.9253   0.8151   0.0512   0.0773  -0.0420   0.1079   0.1498   0.1108   2.2828   1.0442   3.5678   1.2520 -1.285032 1.630282 
1 1 1   26   30    7 o   2.6583   0.8066   0.0281   0.0770   0.0338   0.1072   0.0219   0.1106   2.6790   1.1402   2.6376   1.1411 0.4141498E-01 1.613143 
1 1 1   26   30    8 o   3.5887   0.8770   0.1518   0.0765   0.1444   0.1039   0.1604   0.1129   3.5130   1.2142   3.6643   1.2659 -0.1513000 1.754039 
1 1 1   26   30    9 o   3.5082   0.8300   0.1333   0.0743   0.0511   0.1033   0.2215   0.1069   2.7607   1.1439   4.2558   1.2031 -1.495154 1.660085 
1 1 1   26   30   10 o   2.4886   0.7767  -0.0057   0.0774  -0.0538   0.1129   0.0370   0.1064   2.2853   1.0548   2.6918   1.1404 -0.4064789 1.553369 
1 1 1   26   30   11 o   3.3248   0.8457   0.1232   0.0720   0.1050   0.1005   0.1425   0.1033   3.1553   1.1812   3.4944   1.2106 -0.3390899 1.691337 
1 1 1   26   30   12 o   2.7471   0.8159   0.0418   0.0765   0.0163   0.1070   0.0684   0.1093   2.5730   1.1180   2.9212   1.1886 -0.3482249 1.631734 
1 1 1   26   30   13 o   4.7868   0.8186   0.2699   0.0782   0.2023   0.1042   0.3571   0.1183   4.0747   1.1990   5.4989   1.1147 -1.424175 1.637143 
1 1 1   26   30   14 o   2.6443   0.7940   0.0211   0.0766   0.0801   0.1051  -0.0455   0.1117   2.9803   1.1836   2.3082   1.0587 0.6721141 1.587952 
1 1 1   26   30   15 o   3.5741   0.9059   0.1494   0.0823   0.1521   0.1129   0.1464   0.1204   3.5909   1.2632   3.5573   1.2989 0.3354049E-01 1.811835 
1 1 1   26   30   16 o   4.3487   0.8506   0.2315   0.0766   0.2440   0.1068   0.2183   0.1099   4.4840   1.1762   4.2134   1.2292 0.2706394 1.701231 
1 1 1   26   30   17 o   4.8299   0.7613   0.2763   0.0721   0.3327   0.1022   0.2202   0.1019   5.3937   0.9834   4.2661   1.1624 1.127600 1.522606 
1 1 1   26   30   18 o   2.4446   0.7599   0.0026   0.0719  -0.0059   0.1006   0.0116   0.1026   2.3850   1.0574   2.5042   1.0915 -0.1191988 1.519731 
1 1 1   26   30   19 o   2.1426   0.6941  -0.0423   0.0676  -0.0373   0.0945  -0.0474   0.0968   2.1536   0.9823   2.1317   0.9809 0.2196002E-01 1.388194 
1 1 1   26   30   20 o   4.3442   0.7265   0.2205   0.0622   0.2194   0.0870   0.2216   0.0890   4.3382   1.0187   4.3502   1.0362 -0.1203156E-01 1.453082 
1 1 1   26   30   21 o   2.1188   0.6703  -0.0225   0.0592   0.0123   0.0848  -0.0555   0.0826   2.3239   1.0021   1.9137   0.8904 0.4102030 1.340539 
1 1 1   26   30   22 o   2.6203   0.7307   0.0573   0.0565   0.0494   0.0843   0.0637   0.0762   2.5919   1.0480   2.6487   1.0184 -0.5679369E-01 1.461373 
1 1 1   26   30   23 o   2.7636   0.7068   0.0763   0.0510   0.0521   0.0713   0.1017   0.0730   2.5022   0.9804   3.0250   1.0185 -0.5227497 1.413686 
1 1 1   26   30   24 f   5.7543   0.3974   0.3443   0.0457   0.3471   0.0634   0.3412   0.0659   5.7845   0.5482   5.7242   0.5755 0.6029463E-01 0.7948203 
1 1 1   26   30   25 o   2.7313   0.7084   0.0748   0.0510   0.0848   0.0705   0.0639   0.0738   2.8283   0.9981   2.6344   1.0054 0.1939943 1.416733 
1 1 1   26   30   26 o   2.4895   0.6493   0.0546   0.0446   0.0890   0.0630   0.0200   0.0632   2.8493   0.9465   2.1297   0.8891 0.7195890 1.298639 
1 1 1   26   30   27 o   2.1233   0.6190   0.0190   0.0438   0.0460   0.0613  -0.0092   0.0626   2.3523   0.9118   1.8942   0.8376 0.4580848 1.238081 
1 1 1   26   30   28 o   3.2846   0.6039   0.1197   0.0415   0.0759   0.0569   0.1697   0.0608   2.6645   0.8990   3.9047   0.8066 -1.240189 1.207805 
1 1 1   26   30   29 o   2.4487   0.7406   0.0203   0.0647  -0.0057   0.1002   0.0389   0.0848   2.3825   1.0559   2.5148   1.0387 -0.1323817 1.481217 
1 1 1   26   31    0 o   6.7086   0.5381   0.4828   0.0998   0.4828   0.0998   0.4828   0.0998   6.7086   0.7610   6.7086   0.7610 0.000000 0.000000 
1 1 1   26   31    1 o   6.9868   0.5047   0.5191   0.0705   0.5093   0.0993   0.5291   0.1002   6.9182   0.7174   7.0555   0.7101 -0.1373224 1.009451 
1 1 1   26   31    2 f   2.7598   0.8094   0.0478   0.0738   0.0213   0.1026   0.0762   0.1062   2.5617   1.1037   2.9579   1.1843 -0.3962166 1.618830 
1 1 1   26   31    3 o   2.6743   0.7973   0.0383   0.0729   0.0426   0.1058   0.0343   0.1006   2.7236   1.1446   2.6251   1.1103 0.9843230E-01 1.594667 
1 1 1   26   31    4 f   2.9592   0.8098   0.0812   0.0696   0.1127   0.0964   0.0467   0.1008   3.2076   1.1631   2.7107   1.1269 0.4969168 1.619511 
1 1 1   26   31    5 o   2.8714   0.8113   0.0687   0.0711   0.0454   0.1011   0.0914   0.1001   2.7045   1.1269   3.0383   1.1676 -0.3338585 1.622679 
1 1 1   26   31    6 o   2.8045   0.8027   0.0615   0.0700   0.0478   0.0987   0.0754   0.0992   2.7010   1.1186   2.9079   1.1515 -0.2068961 1.605327 
1 1 1   26   31    7 o   3.6424   0.8420   0.1558   0.0721   0.2000   0.1032   0.1135   0.1009   4.0549   1.1936   3.2300   1.1881 0.8248649 1.684094 
1 1 1   26   31    8 o   4.2631   0.8131   0.2190   0.0709   0.2066   0.0991   0.2321   0.1016   4.1360   1.1545   4.3903   1.1452 -0.2542839 1.626159 
1 1 1   26   31    9 o   3.0541   0.8294   0.0901   0.0729   0.1237   0.0998   0.0517   0.1068   3.3168   1.1854   2.7915   1.1603 0.5252984 1.658791 
1 1 1   26   31   10 o   2.5669   0.7903   0.0132   0.0766  -0.0182   0.1159   0.0374   0.1020   2.4753   1.1142   2.6584   1.1211 -0.1830740 1.580574 
1 1 1   26   31   11 o   2.2592   0.7270  -0.0389   0.0725  -0.0021   0.1058  -0.0715   0.0996   2.4595   1.0882   2.0589   0.9645 0.4005988 1.454099 
1 1 1   26   31   12 o   2.8707   0.7467   0.0479   0.0667  -0.0634   0.0927   0.1669   0.0959   2.0093   0.9382   3.7321   1.1620 -1.722839 1.493490 
1 1 1   26   31   13 o   3.2802   0.8210   0.1198   0.0673   0.1070   0.0908   0.1355   0.1002   3.1357   1.1298   3.4248   1.1915 -0.2891114 1.641952 
1 1 1   26   31   14 o   2.7296   0.7459   0.0611   0.0601   0.1049   0.0855   0.0183   0.0846   3.0963   1.0984   2.3630   1.0095 0.7332437 1.491844 
1 1 1   26   31   15 o   3.3999   0.7641   0.1345   0.0583   0.1305   0.0818   0.1386   0.0832   3.3559   1.0772   3.4440   1.0841 -0.8815336E-01 1.528236 
1 1 1   26   31   16 o   4.0168   0.7078   0.1885   0.0566   0.1961   0.0762   0.1791   0.0844   4.1366   0.9420   3.8971   1.0567 0.2394891 1.415668 
1 1 1   26   31   17 o   2.2915   0.6685   0.0019   0.0549  -0.0703   0.0760   0.0805   0.0793   1.7524   0.8259   2.8305   1.0513 -1.078079 1.336936 
1 1 1   26   31   18 o   2.4920   0.7034   0.0473   0.0528   0.0424   0.0733   0.0526   0.0763   2.4337   0.9798   2.5503   1.0095 -0.1166439 1.406821 
1 1 1   26   31   19 o   2.4825   0.6893   0.0449   0.0513   0.0139   0.0709   0.0792   0.0744   2.1747   0.9264   2.7903   1.0209 -0.6155987 1.378512 
1 1 1   26   31   20 o   2.0083   0.6371  -0.0216   0.0535  -0.0421   0.0750  -0.0004   0.0764   1.8745   0.8629   2.1421   0.9375 -0.2675836 1.274161 
1 1 1   26   31   21 o   2.5365   0.7005   0.0532   0.0520   0.0333   0.0753   0.0713   0.0719   2.3780   0.9802   2.6950   1.0009 -0.3170607 1.400944 
1 1 1   26   31   22 o   1.9212   0.6122  -0.0241   0.0500  -0.0382   0.0704  -0.0097   0.0711   1.8304   0.8400   2.0121   0.8909 -0.1817131 1.224473 
1 1 1   26   31   23 o   3.8762   0.5944   0.1678   0.0449   0.1345   0.0616   0.2055   0.0655   3.4371   0.8899   4.3152   0.7881 -0.8781576 1.188743 
1 1 1   26   31   24 o   2.4163   0.6637   0.0484   0.0463   0.0604   0.0635   0.0346   0.0678   2.5234   0.9400   2.3092   0.9373 0.2142353 1.327453 
1 1 1   26   32    0 o   1.7901   0.7874   0.0335   0.0781   0.0335   0.0781   0.0335   0.0781   1.7901   1.1136   1.7901   1.1136 0.000000 0.000000 
1 1 1   26   32    1 o   4.0959   0.6619   0.1937   0.0551   0.2500   0.0763   0.1324   0.0797   4.8150   0.7926   3.3768   1.0604 1.438227 1.323867 
1 1 1   26   32    2 o   2.4292   0.7126   0.0267   0.0587  -0.0133   0.0840   0.0648   0.0820   2.1556   0.9601   2.7027   1.0531 -0.5471420 1.425111 
1 1 1   26   32    3 o   2.3405   0.7044   0.0193   0.0579   0.0211   0.0824   0.0175   0.0813   2.3589   1.0016   2.3221   0.9908 0.3678346E-01 1.408889 
1 1 1   26   32    4 o   2.6003   0.7271   0.0521   0.0570   0.0238   0.0803   0.0809   0.0810   2.3562   0.9940   2.8445   1.0614 -0.4883082 1.454166 
1 1 1   26   32    5 o   3.2969   0.7508   0.1252   0.0568   0.1051   0.0823   0.1436   0.0786   3.0869   1.0791   3.5069   1.0444 -0.4199967 1.501684 
1 1 1   26   32    6 f   2.7306   0.7290   0.0653   0.0566   0.0242   0.0795   0.1078   0.0807   2.3504   0.9901   3.1108   1.0704 -0.7603910 1.458061 
1 1 1   26   32    7 o   2.8087   0.7122   0.0608   0.0581  -0.0227   0.0813   0.1481   0.0832   2.0667   0.9315   3.5507   1.0774 -1.483994 1.424305 
1 1 1   26   32    8 o   2.1051   0.6661  -0.0234   0.0586  -0.0591   0.0822   0.0136   0.0836   1.8903   0.8828   2.3199   0.9977 -0.4295920 1.332195 
1 1 1   26   32    9 o   4.3298   0.6291   0.2168   0.0536   0.2920   0.0744   0.1359   0.0773   5.2409   0.7102   3.4188   1.0387 1.822132 1.258289 
1 1 1   26   32   10 o   2.0408   0.6538  -0.0294   0.0574  -0.0145   0.0863  -0.0413   0.0769   2.1754   0.9707   1.9062   0.8760 0.2691538 1.307555 
1 1 1   26   32   11 o   2.5983   0.7001   0.0592   0.0517   0.0857   0.0724   0.0317   0.0737   2.8477   1.0106   2.3489   0.9693 0.4988785 1.400295 
1 1 1   26   32   12 o   2.2335   0.6668   0.0193   0.0511   0.0197   0.0704   0.0187   0.0743   2.2148   0.9324   2.2522   0.9535 -0.3737926E-01 1.333609 
1 1 1   26   32   13 f   2.2192   0.6491   0.0087   0.0519   0.0664   0.0694  -0.0649   0.0784   2.6282   0.9819   1.8101   0.8493 0.8180697 1.298258 
1 1 1   26   32   14 o   2.2988   0.6509   0.0213   0.0490   0.0785   0.0711  -0.0304   0.0676   2.7649   0.9993   1.8326   0.8344 0.9323684 1.301871 
1 1 1   26   32   15 o   1.7745   0.5762  -0.0404   0.0474  -0.0176   0.0664  -0.0642   0.0678   1.8929   0.8479   1.6561   0.7803 0.2367392 1.152300 
1 1 1   26   32   16 o   2.5337   0.6636   0.0616   0.0447   0.0644   0.0628   0.0588   0.0635   2.5619   0.9383   2.5056   0.9386 0.5620742E-01 1.327181 
1 1 1   26   32   17 o   2.5128   0.6600   0.0578   0.0457   0.0837   0.0623   0.0275   0.0673   2.7823   0.9406   2.2434   0.9260 0.5389252 1.319985 
1 1 1   26   32   18 o   2.8906   0.6423   0.0925   0.0423   0.1150   0.0592   0.0690   0.0604   3.1834   0.8938   2.5979   0.9228 0.5854876 1.284670 
1 1 1   26   32   19 o   2.0885   0.6177   0.0170   0.0436   0.0013   0.0631   0.0314   0.0604   1.9781   0.8590   2.1988   0.8879 -0.2207425 1.235391 
1 1 1   26   33    0 o   1.3692   0.6574  -0.0244   0.0734  -0.0244   0.0734  -0.0244   0.0734   1.3692   0.9296   1.3692   0.9296 0.000000 0.000000 
1 1 1   26   33    1 o   2.8500   0.7252   0.0834   0.0537   0.1078   0.0753   0.0582   0.0766   3.0980   1.0343   2.6021   1.0168 0.4959598 1.450365 
1 1 1   26   33    2 o   2.2216   0.6608   0.0120   0.0518   0.0519   0.0727  -0.0292   0.0739   2.5123   0.9883   1.9309   0.8775 0.5814596 1.321619 
1 1 1   26   33    3 o   2.2874   0.6761   0.0084   0.0547  -0.0439   0.0753   0.0669   0.0797   1.8705   0.8626   2.7042   1.0413 -0.8336692 1.352209 
1 1 1   26   33    4 o   3.2021   0.6899   0.1165   0.0491   0.1442   0.0694   0.0887   0.0696   3.5361   0.9576   2.8682   0.9934 0.6678662 1.379768 
1 1 1   26   33    5 o   2.7088   0.6695   0.0686   0.0478   0.1204   0.0692   0.0214   0.0661   3.2402   0.9828   2.1775   0.9093 1.062723 1.338970 
1 1 1   26   33    6 o   2.6075   0.6754   0.0671   0.0460   0.0669   0.0639   0.0674   0.0663   2.5972   0.9468   2.6179   0.9635 -0.2074456E-01 1.350854 
1 1 1   26   33    7 o   1.9373   0.6026  -0.0253   0.0485  -0.0862   0.0697   0.0320   0.0676   1.5893   0.7624   2.2852   0.9332 -0.6959782 1.205102 
1 1 1   26   33    8 o   2.8696   0.6654   0.0895   0.0447   0.0693   0.0622   0.1111   0.0642   2.6123   0.9356   3.1268   0.9463 -0.5145407 1.330706 
1 1 1   26   33    9 o   1.9257   0.5971  -0.0069   0.0446   0.0126   0.0627  -0.0267   0.0633   2.0619   0.8748   1.7894   0.8129 0.2724510 1.194156 
1 1 1   26   33   10 o   2.8049   0.6760   0.0845   0.0456   0.0962   0.0652   0.0733   0.0639   2.9420   0.9627   2.6678   0.9492 0.2741690 1.351962 
1 1 1   26   33   11 o   2.4630   0.6424   0.0517   0.0437   0.0896   0.0632   0.0170   0.0605   2.8562   0.9476   2.0698   0.8675 0.7864106 1.284743 
1 1 1   26   33   12 o   2.8180   0.7777   0.0702   0.0649   0.0329   0.0990   0.0982   0.0859   2.6021   1.1012   3.0339   1.0984 -0.4318733 1.555339 
1 1 1   27    1    0 o   29.584   2.5347   9.1428   2.0692   9.1428   2.0692   9.1428   2.0692   29.584   3.5846   29.584   3.5846 0.000000 0.000000 
1 1 1   27    1    1 o  155.954   1.2338  243.252   3.8170  244.194   5.7828  242.525   5.0812  156.216   1.8509  155.692   1.6318 0.5232544 2.467513 
1 1 1   27    1    2 o  160.602   1.0816  258.048   3.4742  258.602   4.9081  257.493   4.9185  160.775   1.5264  160.429   1.5329 0.3454437 2.163278 
1 1 1   27    1    3 o  205.185   1.2318  421.227   5.0506  420.503   6.9965  422.015   7.2982  205.003   1.7064  205.367   1.7769 -0.3632660 2.463583 
1 1 1   27    1    4 o   94.084   1.1079   88.540   2.0839   87.844   2.9005   89.283   2.9960   93.703   1.5477   94.466   1.5858 -0.7634048 2.215877 
1 1 1   27    1    5 o  190.310   1.2197  362.623   4.6131  364.401   6.1928  360.407   6.9144  190.841   1.6225  189.779   1.8217 1.061996 2.439484 
1 1 1   27    1    6 o   87.862   1.3140   76.999   2.3049   72.873   3.1485   81.764   3.3835   85.335   1.8448   90.390   1.8716 -5.055161 2.627979 
1 1 1   27    1    7 o  175.885   1.1494  309.588   4.0308  308.840   5.9353  310.228   5.4915  175.684   1.6892  176.086   1.5593 -0.4024658 2.298885 
1 1 1   27    1    8 o  176.120   1.1670  310.180   4.1040  307.048   5.6335  313.722   5.9908  175.176   1.6079  177.064   1.6917 -1.888062 2.333947 
1 1 1   27    1    9 o   80.259   1.1404   64.341   1.8289   61.526   2.5242   67.452   2.6535   78.414   1.6095   82.104   1.6160 -3.689156 2.280775 
1 1 1   27    1   10 o   69.538   1.2128   48.435   1.6850   49.663   2.3500   47.136   2.4173   70.448   1.6679   68.629   1.7612 1.818733 2.425608 
1 1 1   27    1   11 o   60.284   1.3671   36.329   1.6326   36.042   2.1604   36.712   2.4928   60.010   1.8000   60.557   2.0582 -0.5474854 2.734294 
1 1 1   27    1   12 o  103.450   1.0676  106.912   2.1970  105.470   2.9493  108.709   3.2932  102.670   1.4363  104.229   1.5798 -1.558487 2.135104 
1 1 1   27    1   13 o   88.936   1.0421   79.118   1.8531   78.021   2.5856   80.277   2.6572   88.303   1.4640   89.570   1.4833 -1.266624 2.084149 
1 1 1   27    1   14 o   75.053   1.0868   56.368   1.6313   56.267   2.2965   56.470   2.3178   74.986   1.5313   75.121   1.5427 -0.1352844 2.173639 
1 1 1   27    1   15 o   94.838   1.0426   89.947   1.9685   90.565   2.9329   89.440   2.6555   95.132   1.5415   94.545   1.4044 0.5870438 2.085270 
1 1 1   27    1   16 o   80.161   0.9812   64.306   1.5703   64.133   2.2887   64.460   2.1584   80.057   1.4294   80.265   1.3445 -0.2071533 1.962401 
1 1 1   27    1   17 o   67.796   1.0065   45.995   1.3646   45.492   1.9307   46.498   1.9291   67.425   1.4317   68.167   1.4150 -0.7421951 2.012948 
1 1 1   27    1   18 o   88.114   0.9390   77.682   1.6527   77.583   2.2797   77.791   2.3994   88.056   1.2945   88.171   1.3607 -0.1152344 1.878034 
1 1 1   27    1   19 o  116.316   1.1147  135.439   2.5921  134.518   3.7094  136.318   3.6236  115.928   1.5999  116.704   1.5525 -0.7762146 2.229309 
1 1 1   27    1   20 o  200.441   1.1238  402.136   4.5048  400.152   6.3222  404.181   6.4205  199.940   1.5810  200.942   1.5976 -1.001953 2.247658 
1 1 1   27    1   21 o  124.509   1.0814  154.728   2.6330  157.295   4.2056  153.073   3.3765  125.344   1.6776  123.674   1.3651 1.669273 2.162855 
1 1 1   27    1   22 o   80.905   0.8960   65.484   1.4494   66.243   2.0798   64.767   2.0210   81.361   1.2781   80.450   1.2561 0.9106979 1.792021 
1 1 1   27    1   23 o   43.748   1.1891   19.128   1.0393   19.904   1.5149   18.438   1.4284   44.584   1.6989   42.913   1.6643 1.671307 2.378269 
1 1 1   27    1   24 o   60.757   0.9539   36.943   1.1578   34.634   1.6232   39.335   1.6520   58.823   1.3798   62.691   1.3175 -3.868038 1.907779 
1 1 1   27    1   25 o   81.114   0.8926   65.827   1.4479   64.424   2.0262   67.291   2.0697   80.231   1.2627   81.997   1.2620 -1.766052 1.785273 
1 1 1   27    1   26 o   49.757   1.0473   24.906   1.0349   23.656   1.5351   25.946   1.4012   48.603   1.5792   50.910   1.3761 -2.306828 2.094674 
1 1 1   27    1   27 o  111.101   0.8706  123.545   1.9345  124.374   2.7424  122.725   2.7291  111.471   1.2301  110.730   1.2323 0.7417908 1.741211 
1 1 1   27    1   28 o   96.383   0.8655   92.941   1.6618   93.520   2.4657   92.459   2.2493   96.654   1.2755   96.113   1.1702 0.5416641 1.730981 
1 1 1   27    1   29 o   98.034   0.8650   96.466   1.6885   99.347   2.3030   93.118   2.4828   99.626   1.1558   96.441   1.2872 3.184654 1.729981 
1 1 1   27    1   30 o   41.444   1.1087   17.239   0.9154   16.836   1.3465   17.585   1.2482   40.989   1.6425   41.899   1.4896 -0.9097328 2.217369 
1 1 1   27    1   31 o   40.753   1.0711   16.587   0.8698   17.228   1.2962   16.063   1.1731   41.463   1.5631   40.042   1.4648 1.420738 2.142143 
1 1 1   27    1   32 f   75.758   0.7924   57.448   1.1999   57.828   1.7294   57.094   1.6661   75.999   1.1378   75.518   1.1031 0.4812164 1.584733 
1 1 1   27    1   33 o   79.568   0.7400   63.383   1.1776   63.228   1.6700   63.537   1.6608   79.470   1.0507   79.665   1.0424 -0.1947861 1.480014 
1 1 1   27    1   34 o   77.192   0.7229   59.656   1.1160   60.456   1.5826   58.864   1.5740   77.708   1.0183   76.677   1.0264 1.030830 1.445801 
1 1 1   27    1   35 o   44.637   0.9896   19.835   0.8804   17.989   1.1910   22.059   1.3072   42.362   1.4057   46.911   1.3932 -4.548611 1.979182 
1 1 1   27    1   36 o   41.893   0.9479   17.746   0.7796   18.470   1.0220   16.738   1.2057   42.935   1.1902   40.851   1.4757 2.083858 1.895896 
1 1 1   27    1   37 o   54.782   0.7444   29.937   0.8097   29.071   1.0749   31.075   1.2311   53.874   0.9976   55.690   1.1053 -1.815964 1.488895 
1 1 1   27    1   38 o   33.452   0.9027   11.225   0.6037   11.470   0.8497   10.976   0.8579   33.821   1.2562   33.083   1.2966 0.7381020 1.805353 
1 1 1   27    1   39 o   34.853   0.8631   12.178   0.6014   12.370   0.8628   11.996   0.8389   35.120   1.2283   34.586   1.2127 0.5339928 1.726108 
1 1 1   27    1   40 o   20.803   1.2723   4.3827   0.5265   4.7895   0.7338   3.9511   0.7558   21.813   1.6821   19.794   1.9093 2.019705 2.544580 
1 1 1   27    1   41 o   43.778   0.6705   19.208   0.5868   19.083   0.8165   19.343   0.8438   43.631   0.9357   43.925   0.9605 -0.2936516 1.340920 
1 1 1   27    1   42 o   42.021   0.6867   17.694   0.5739   17.581   0.7706   17.834   0.8599   41.877   0.9201   42.164   1.0197 -0.2877502 1.373473 
1 1 1   27    1   43 o   9.5884   2.0343   0.9589   0.4221   1.0450   0.5845   0.8651   0.6102   9.9496   2.8126   9.2272   2.9399 0.7224007 4.068589 
1 1 1   27    1   44 o   44.080   0.5717   19.490   0.5038   19.640   0.7033   19.332   0.7219   44.257   0.7945   43.904   0.8222 0.3530540 1.143353 
1 1 1   27    1   45 o   8.3522   1.9393   0.5976   0.4149   0.0810   0.5766   1.1523   0.5975   6.3500   2.6707   10.354   2.8127 -4.004410 3.878642 
1 1 1   27    1   46 o   6.6324   1.9090   0.2047   0.3974   0.1635   0.5440   0.2518   0.5819   6.4131   2.6377   6.8518   2.7604 -0.4387298 3.817987 
1 1 1   27    1   47 o   7.9322   1.8423   0.6412   0.3394   0.7139   0.4697   0.5618   0.4909   8.2484   2.5719   7.6160   2.6385 0.6324291 3.684619 
1 1 1   27    1   48 o   23.500   0.6601   5.5836   0.3089   5.8699   0.4251   5.2632   0.4498   24.151   0.8802   22.850   0.9841 1.300226 1.320298 
1 1 1   27    1   49 o   10.072   1.3427   1.1062   0.2585   1.3203   0.3466   0.8376   0.3881   11.364   1.5249   8.7796   2.2103 2.584280 2.685302 
1 1 1   27    1   50 o   17.272   0.7088   3.0684   0.2332   3.1939   0.2923   2.8485   0.3870   17.800   0.8210   16.744   1.1556 1.055614 1.417554 
1 1 1   27    1   51 o   32.494   0.3636   10.608   0.2354   10.725   0.3206   10.471   0.3469   32.694   0.4903   32.294   0.5371 0.4002380 0.7272387 
1 1 1   27    1   52 o   9.6787   1.0146   0.9684   0.1954   0.9666   0.2913   0.9699   0.2633   9.6536   1.5090   9.7037   1.3568 -0.5006313E-01 2.029268 
1 1 1   27    1   53 o   17.253   0.4765   2.9933   0.1641   3.1386   0.2420   2.8698   0.2232   17.636   0.6861   16.869   0.6615 0.7670212 0.9530718 
1 1 1   27    1   54 o   7.6243   0.9269   0.6126   0.1385   0.6280   0.1970   0.5976   0.1948   7.7802   1.2660   7.4685   1.3542 0.3117433 1.853776 
1 1 1   27    1   55 o   4.5221   1.3053   0.1224   0.1866   0.1312   0.2739   0.1149   0.2550   4.6110   1.8798   4.4332   1.8116 0.1778913 2.610679 
1 1 1   27    1   56 o   7.3033   1.1850   0.6086   0.1696   0.5507   0.2438   0.6630   0.2362   6.9199   1.7574   7.6867   1.5901 -0.7668424 2.369987 
1 1 1   27    1   57 o   7.8091   1.0156   0.6740   0.1552   0.6359   0.2196   0.7119   0.2193   7.4998   1.5172   8.1184   1.3506 -0.6185522 2.031299 
1 1 1   27    1   58 o   13.675   0.5020   1.9202   0.1372   1.8850   0.1961   1.9541   0.1921   13.545   0.7241   13.805   0.6956 -0.2601452 1.004095 
1 1 1   27    1   59 o   4.1764   1.1001   0.1751   0.1241   0.2163   0.1761   0.1345   0.1749   4.4412   1.5761   3.9116   1.5351 0.5296381 2.200169 
1 1 1   27    1   60 o   6.1033   0.9560   0.4344   0.1137   0.4103   0.1620   0.4578   0.1596   5.9068   1.3926   6.2998   1.3103 -0.3930554 1.912100 
1 1 1   27    1   61 o   4.7131   0.9862   0.2706   0.1009   0.3195   0.1420   0.2207   0.1434   5.1359   1.3608   4.2904   1.4277 0.8455057 1.972395 
1 1 1   27    1   62 o   5.5804   0.8268   0.3665   0.0912   0.4653   0.1323   0.2769   0.1260   6.4346   1.0281   4.7263   1.2952 1.708323 1.653625 
1 1 1   27    1   63 o   3.0198   0.8882   0.0594   0.0882   0.1127   0.1359   0.0204   0.1161   3.3630   1.3423   2.6766   1.1636 0.6863813 1.776458 
1 1 1   27    1   64 o   3.5007   0.8852   0.1255   0.0800   0.2165   0.1263   0.0645   0.1035   4.1480   1.3391   2.8534   1.1580 1.294623 1.770339 
1 1 1   27    1   65 o   7.3898   0.3313   0.4991   0.0406   0.4558   0.0452   0.6786   0.0921   6.7040   0.3374   8.0757   0.5703 -1.371747 0.6626324 
1 1 1   27    1   66 o   4.3163   0.7231   0.2098   0.0613   0.2795   0.0960   0.1619   0.0797   4.9167   1.0108   3.7159   1.0344 1.200830 1.446270 
1 1 1   27    1   67 o   4.6719   0.6238   0.2488   0.0549   0.2183   0.0883   0.2679   0.0701   4.3178   1.0346   5.0260   0.6973 -0.7082868 1.247634 
1 1 1   27    1   68 o   2.8842   0.7517   0.0850   0.0573   0.0787   0.0814   0.0912   0.0806   2.8256   1.0621   2.9429   1.0642 -0.1173685 1.503483 
1 1 1   27    1   69 o   2.2321   0.6705   0.0013   0.0559   0.0576   0.0766  -0.0630   0.0819   2.5963   1.0163   1.8679   0.8749 0.7284288 1.341005 
1 1 1   27    1   70 o   5.2012   0.4796   0.2921   0.0466   0.3901   0.0672   0.2013   0.0647   6.1321   0.5482   4.2703   0.7871 1.861742 0.9592272 
1 1 1   27    2    0 o  269.060   1.5649  724.498   11.907  724.498   11.907  724.498   11.907  269.060   2.2131  269.060   2.2131 0.000000 0.000000 
1 1 1   27    2    1 o  209.915   1.2764  440.277   5.3202  446.799   8.0456  435.209   7.0921  211.286   1.9040  208.545   1.7004 2.740250 2.552711 
1 1 1   27    2    2 o   55.463   1.4109   30.925   1.5580   32.920   2.1530   28.732   2.2576   57.352   1.8770   53.573   2.1070 3.778439 2.821775 
1 1 1   27    2    3 o   69.320   1.1729   48.070   1.6258   48.889   2.3247   47.286   2.2746   69.897   1.6629   68.742   1.6544 1.154854 2.345732 
1 1 1   27    2    4 o   98.244   1.0016   96.516   1.9671  100.776   2.8143   92.447   2.7507  100.363   1.4020   96.125   1.4308 4.237862 2.003204 
1 1 1   27    2    5 o  127.560   1.0265  162.925   2.6132  164.834   3.5932  160.782   3.8073  128.356   1.3997  126.764   1.5017 1.592308 2.052901 
1 1 1   27    2    6 o  138.058   0.9995  190.688   2.7597  189.780   3.8810  191.617   3.9249  137.726   1.4090  138.390   1.4180 -0.6645813 1.998997 
1 1 1   27    2    7 o   89.119   1.0403   79.083   1.8470   83.662   2.7623   75.379   2.4840   91.440   1.5104   86.798   1.4309 4.641449 2.080620 
1 1 1   27    2    8 o   23.579   2.6162   5.5819   1.2334   5.6874   1.7358   5.4742   1.7530   23.806   3.6457   23.353   3.7532 0.4529743 5.232367 
1 1 1   27    2    9 o  149.694   1.0038  224.186   3.0048  222.678   4.2148  225.744   4.2851  149.183   1.4126  150.206   1.4264 -1.022644 2.007511 
1 1 1   27    2   10 o  182.657   1.1039  333.819   4.0325  337.188   5.7495  330.557   5.6572  183.563   1.5661  181.750   1.5563 1.812973 2.207870 
1 1 1   27    2   11 o  184.570   1.2161  341.335   4.4684  345.062   6.0526  336.871   6.6244  185.687   1.6298  183.453   1.8055 2.233246 2.432283 
1 1 1   27    2   12 o   19.085   3.2744   3.8198   1.2374   4.0115   1.7136   3.6108   1.7888   19.584   4.4717   18.587   4.7846 0.9967003 6.548897 
1 1 1   27    2   13 o  207.887   1.2293  432.555   5.1107  431.232   7.1738  433.919   7.2828  207.566   1.7281  208.209   1.7489 -0.6435547 2.458644 
1 1 1   27    2   14 o   20.376   2.9444   4.2996   1.1981   2.0984   1.6444   6.7906   1.7493   14.741   4.8344   26.012   3.3625 -11.27121 5.888817 
1 1 1   27    2   15 o   12.658   3.3096   1.1276   1.1495   0.3374   1.6178   1.9333   1.6335   10.988   4.5383   14.327   4.8184 -3.338670 6.619166 
1 1 1   27    2   16 o   75.616   1.1056   57.297   1.6682   58.389   2.2955   56.075   2.4285   76.383   1.5027   74.849   1.6223 1.534035 2.211289 
1 1 1   27    2   17 o  124.928   1.1560  156.237   2.8816  156.415   3.9436  156.034   4.2209  125.008   1.5773  124.847   1.6904 0.1608276 2.312041 
1 1 1   27    2   18 f  116.452   0.9065  135.769   2.1075  136.906   2.9014  134.498   3.0662  116.971   1.2402  115.933   1.3224 1.038086 1.812985 
1 1 1   27    2   19 o   57.075   1.0124   32.600   1.1555   32.849   1.6486   32.359   1.6202   57.289   1.4388   56.861   1.4247 0.4277954 2.024813 
1 1 1   27    2   20 o   17.312   2.6643   3.1360   0.9226   2.0729   1.3173   4.1597   1.2926   14.273   4.2789   20.351   3.1759 -6.077998 5.328677 
1 1 1   27    2   21 o   29.868   1.5496   8.9394   0.9255   9.0049   1.3227   8.8765   1.2955   29.975   2.2063   29.762   2.1765 0.2135506 3.099158 
1 1 1   27    2   22 o  104.036   0.8171  108.303   1.7001  108.209   2.3966  108.398   2.4120  103.991   1.1523  104.081   1.1587 -0.9041595E-01 1.634153 
1 1 1   27    2   23 o   51.001   0.9808   26.034   1.0002   26.168   1.4300   25.905   1.3995   51.129   1.3984   50.872   1.3755 0.2571068 1.961511 
1 1 1   27    2   24 f  117.115   0.8140  137.262   1.9066  137.444   2.6846  137.076   2.7081  117.194   1.1454  117.036   1.1569 0.1577148 1.628002 
1 1 1   27    2   25 o   26.939   1.6156   7.3237   0.8642   6.3968   1.2331   8.2186   1.2115   25.247   2.4420   28.630   2.1158 -3.382833 3.231111 
1 1 1   27    2   26 o   36.739   1.2021   13.536   0.8815   13.275   1.2809   13.771   1.2149   36.399   1.7596   37.078   1.6383 -0.6795311 2.404230 
1 1 1   27    2   27 o   29.229   1.4375   8.5501   0.8393   8.9070   1.2247   8.2340   1.1525   29.802   2.0546   28.656   2.0110 1.146338 2.874984 
1 1 1   27    2   28 o   69.283   0.8775   48.026   1.2127   48.448   1.7849   47.664   1.6527   69.563   1.2829   69.003   1.1976 0.5595474 1.755004 
1 1 1   27    2   29 o   73.527   0.8680   54.073   1.2682   54.597   1.9088   53.660   1.6970   73.840   1.2925   73.214   1.1589 0.6269836 1.735983 
1 1 1   27    2   30 o   99.121   0.8712   98.443   1.7248   99.728   2.3872   97.039   2.4947   99.802   1.1960   98.440   1.2671 1.361923 1.742394 
1 1 1   27    2   31 o   63.288   0.7875   40.101   0.9968   40.229   1.4107   39.974   1.4087   63.389   1.1127   63.187   1.1147 0.2015877 1.574998 
1 1 1   27    2   32 o   37.206   1.0080   13.869   0.7494   13.963   1.0846   13.783   1.0366   37.325   1.4529   37.087   1.3975 0.2383537 2.015941 
1 1 1   27    2   33 o   25.355   1.5316   6.4574   0.7738   6.3945   1.0474   6.5330   1.1480   25.225   2.0761   25.486   2.2523 -0.2607136 3.063159 
1 1 1   27    2   34 f   29.896   1.2179   8.9472   0.7268   8.6237   0.9907   9.3239   1.0693   29.314   1.6898   30.477   1.7543 -1.162703 2.435816 
1 1 1   27    2   35 o   73.581   0.7310   54.223   1.0757   54.221   1.5121   54.225   1.5306   73.580   1.0275   73.582   1.0401 -0.1647949E-02 1.462050 
1 1 1   27    2   36 o   41.251   0.8550   17.131   0.7004   17.774   0.9471   16.354   1.0406   42.116   1.1244   40.387   1.2883 1.729576 1.709938 
1 1 1   27    2   37 o   42.493   0.8199   18.125   0.6955   18.598   0.9621   17.606   1.0065   43.079   1.1167   41.908   1.2009 1.170994 1.639835 
1 1 1   27    2   38 o   34.454   0.9252   11.901   0.6368   11.722   0.8764   12.100   0.9269   34.183   1.2819   34.725   1.3346 -0.5418701 1.850499 
1 1 1   27    2   39 o   21.530   1.4441   4.7080   0.6175   4.3763   0.9077   4.9938   0.8425   20.805   2.1815   22.254   1.8928 -1.449436 2.888201 
1 1 1   27    2   40 o   35.822   0.8538   12.645   0.6001   11.741   0.7662   14.079   0.9651   34.206   1.1200   37.437   1.2890 -3.230629 1.707619 
1 1 1   27    2   41 o   10.154   2.2623   1.0263   0.5055   0.8863   0.6523   1.2369   0.7999   9.4012   3.0440   10.908   3.3475 -1.506306 4.524555 
1 1 1   27    2   42 o   56.972   0.6879   32.552   0.7836   32.070   1.0945   33.059   1.1224   56.541   0.9679   57.404   0.9776 -0.8634033 1.375706 
1 1 1   27    2   43 o   14.803   1.5651   2.2375   0.4546   2.2408   0.5891   2.2326   0.7147   14.846   1.9841   14.760   2.4212 0.8611774E-01 3.130267 
1 1 1   27    2   44 o   36.268   0.6333   13.167   0.4582   12.690   0.6220   13.733   0.6775   35.555   0.8747   36.981   0.9161 -1.425995 1.266576 
1 1 1   27    2   45 o   7.0749   1.9327   0.3511   0.3899   0.2431   0.5433   0.4657   0.5599   6.6609   2.6741   7.4890   2.7912 -0.8280902 3.865423 
1 1 1   27    2   46 o   23.332   0.7765   5.4899   0.3620   5.8063   0.5154   5.1818   0.5086   24.000   1.0737   22.664   1.1221 1.335802 1.553040 
1 1 1   27    2   47 o   22.830   0.7358   5.2522   0.3356   5.6139   0.4823   4.9128   0.4673   23.594   1.0222   22.065   1.0588 1.529169 1.471681 
1 1 1   27    2   48 o   16.887   0.8585   2.9211   0.2868   3.2785   0.3959   2.5266   0.4159   18.006   1.0995   15.768   1.3189 2.237673 1.717065 
1 1 1   27    2   49 o   14.024   0.8891   2.0217   0.2462   2.3538   0.3453   1.6780   0.3513   15.231   1.1335   12.817   1.3702 2.413619 1.778298 
1 1 1   27    2   50 o   14.197   0.8257   2.0224   0.2296   1.9106   0.2928   2.2009   0.3699   13.717   1.0673   14.678   1.2602 -0.9608784 1.651427 
1 1 1   27    2   51 o   6.5150   1.3604   0.4448   0.1923   0.3246   0.2589   0.5927   0.2873   5.6773   1.9183   7.3527   1.9295 -1.675442 2.720847 
1 1 1   27    2   52 o   12.440   0.7711   1.5473   0.1889   1.9898   0.2896   1.2197   0.2492   13.967   1.0368   10.912   1.1418 3.054815 1.542262 
1 1 1   27    2   53 o   14.424   0.5596   2.1244   0.1599   1.9690   0.2374   2.2536   0.2164   13.922   0.8526   14.926   0.7250 -1.004632 1.119161 
1 1 1   27    2   54 o   4.9261   1.1557   0.2463   0.1395   0.1282   0.2020   0.3539   0.1928   4.1932   1.6482   5.6589   1.6204 -1.465665 2.311360 
1 1 1   27    2   55 o   6.8882   1.2597   0.5474   0.1755   0.4881   0.2577   0.5988   0.2398   6.5040   1.8768   7.2723   1.6809 -0.7683220 2.519435 
1 1 1   27    2   56 o   7.7767   1.0566   0.6725   0.1606   0.6206   0.2316   0.7207   0.2230   7.3723   1.6148   8.1812   1.3631 -0.8088636 2.113197 
1 1 1   27    2   57 o   11.333   0.6426   1.3375   0.1455   1.2691   0.2053   1.4065   0.2063   11.031   0.9305   11.635   0.8866 -0.6037245 1.285281 
1 1 1   27    2   58 o   8.4278   0.7878   0.7584   0.1321   0.8714   0.1931   0.6590   0.1811   9.0384   1.0682   7.8172   1.1582 1.221205 1.575617 
1 1 1   27    2   59 o   3.3633   1.0160   0.0110   0.1268   0.1314   0.1809  -0.1051   0.1777   3.8969   1.5511   2.8298   1.3126 1.067091 2.031923 
1 1 1   27    2   60 o   2.7607   0.8851  -0.0610   0.1075  -0.1315   0.1474   0.0193   0.1572   2.4220   1.1440   3.0994   1.3509 -0.6773522 1.770268 
1 1 1   27    2   61 o   9.8730   0.4637   1.0134   0.0911   0.8898   0.1241   1.1582   0.1343   9.2115   0.6735   10.535   0.6375 -1.323043 0.9273327 
1 1 1   27    2   62 o   2.6881   0.8231  -0.0058   0.0873   0.0937   0.1226  -0.1082   0.1244   3.1748   1.2721   2.2013   1.0450 0.9734814 1.646265 
1 1 1   27    2   63 o   3.8483   0.8284   0.1746   0.0734   0.1029   0.1027   0.2494   0.1050   3.1474   1.1905   4.5491   1.1524 -1.401713 1.656894 
1 1 1   27    2   64 o   7.4930   0.3647   0.6104   0.0480   0.6512   0.0571   0.5118   0.0888   8.0063   0.3567   6.9797   0.6362 1.026565 0.7293783 
1 1 1   27    2   65 o   7.0510   0.3505   0.5245   0.0441   0.5410   0.0523   0.4841   0.0820   7.2969   0.3584   6.8051   0.6024 0.4917941 0.7009324 
1 1 1   27    2   66 o   2.4767   0.7100   0.0410   0.0555   0.0615   0.0768   0.0186   0.0804   2.6335   1.0205   2.3199   0.9874 0.3135953 1.419929 
1 1 1   27    2   67 o   2.9191   0.7365   0.0802   0.0555   0.1380   0.0864   0.0396   0.0724   3.4380   1.1076   2.4002   0.9710 1.037762 1.472926 
1 1 1   27    2   68 o   2.6651   0.7062   0.0630   0.0508   0.0968   0.0794   0.0396   0.0660   2.9930   1.0588   2.3371   0.9347 0.6559246 1.412317 
1 1 1   27    2   69 o   2.0533   0.6403  -0.0112   0.0527  -0.0508   0.0799   0.0192   0.0701   1.9002   0.8809   2.2064   0.9296 -0.3062221 1.280675 
1 1 1   27    2   70 o   2.4182   0.6777   0.0442   0.0491   0.0586   0.0698   0.0300   0.0691   2.5518   0.9766   2.2847   0.9399 0.2670910 1.355424 
1 1 1   27    3    0 o  233.283   1.3484  544.594   8.8957  544.594   8.8957  544.594   8.8957  233.283   1.9069  233.283   1.9069 0.000000 0.000000 
1 1 1   27    3    1 o   31.954   2.1066   10.044   1.3319   12.341   2.0365   8.3272   1.7606   35.089   2.9019   28.820   3.0546 6.268990 4.213241 
1 1 1   27    3    2 f  103.843   0.9680  107.891   2.0105  107.400   2.8445  108.380   2.8420  103.607   1.3727  104.079   1.3653 -0.4719620 1.936073 
1 1 1   27    3    3 o   51.080   1.3463   26.156   1.3728   24.396   1.9464   27.898   1.9365   49.366   1.9714   52.793   1.8340 -3.427494 2.692611 
1 1 1   27    3    4 o   75.713   1.2280   57.209   1.8507   55.770   2.4850   59.001   2.7732   74.650   1.6644   76.776   1.8060 -2.126137 2.455999 
1 1 1   27    3    5 o  134.086   0.9691  179.874   2.5985  178.908   3.6467  180.871   3.7038  133.721   1.3635  134.452   1.3774 -0.7307892 1.938137 
1 1 1   27    3    6 o   76.112   1.2288   57.967   1.8631   57.823   2.5231   58.140   2.7629   76.011   1.6597   76.213   1.8126 -0.2020569 2.457682 
1 1 1   27    3    7 o   16.443   3.3761   2.7451   1.1843   3.3213   1.7191   2.2246   1.6339   17.850   4.7362   15.036   4.8126 2.813201 6.752232 
1 1 1   27    3    8 o   70.666   1.0881   50.119   1.5326   52.284   2.1122   47.712   2.2273   72.284   1.4610   69.047   1.6129 3.237061 2.176214 
1 1 1   27    3    9 o   49.777   1.3145   24.826   1.3075   24.072   1.8704   25.547   1.8284   49.036   1.9072   50.518   1.8096 -1.482258 2.629044 
1 1 1   27    3   10 o   89.763   0.9253   80.594   1.6609   82.064   2.3743   79.184   2.3243   90.565   1.3108   88.962   1.3064 1.603325 1.850635 
1 1 1   27    3   11 o  137.193   0.9965  188.115   2.7174  186.353   3.6378  190.339   4.0872  136.472   1.3328  137.915   1.4818 -1.442566 1.992998 
1 1 1   27    3   12 o   94.613   1.0122   89.599   1.9149   88.115   2.7217   91.052   2.6945   93.837   1.4502   95.390   1.4124 -1.552826 2.024359 
1 1 1   27    3   13 o  105.226   0.9613  110.798   2.0228  111.028   2.8426  110.563   2.8792  105.337   1.3493  105.115   1.3695 0.2220612 1.922575 
1 1 1   27    3   14 o   79.305   0.9938   62.921   1.5743   62.599   2.1705   63.279   2.2870   79.092   1.3721   79.518   1.4380 -0.4258118 1.987621 
1 1 1   27    3   15 o  105.196   0.9287  110.760   1.9533  113.679   2.7600  107.831   2.7647  106.586   1.2947  103.807   1.3317 2.779358 1.857328 
1 1 1   27    3   16 o   84.204   0.9224   71.050   1.5505   72.839   2.1447   69.091   2.2441   85.318   1.2569   83.091   1.3504 2.227737 1.844819 
1 1 1   27    3   17 o   48.752   1.2292   23.751   1.1973   22.640   1.6500   24.986   1.7400   47.551   1.7350   49.954   1.7416 -2.402885 2.458351 
1 1 1   27    3   18 o   43.144   1.2791   18.642   1.1036   18.337   1.5626   18.946   1.5588   42.791   1.8258   43.496   1.7918 -0.7056656 2.558173 
1 1 1   27    3   19 o   97.817   0.9792   95.769   1.9042   95.804   2.5576   95.725   2.8523   97.841   1.3070   97.792   1.4583 0.4964447E-01 1.958318 
1 1 1   27    3   20 o   57.044   0.9531   32.553   1.0870   33.781   1.5541   31.377   1.5209   58.097   1.3375   55.991   1.3582 2.105938 1.906209 
1 1 1   27    3   21 o  111.338   0.8168  124.046   1.8187  124.094   2.5568  123.998   2.5876  111.360   1.1480  111.316   1.1623 0.4397583E-01 1.633650 
1 1 1   27    3   22 o   97.676   0.7976   95.477   1.5580   96.170   2.1980   94.777   2.2086   98.033   1.1210   97.319   1.1347 0.7134247 1.595107 
1 1 1   27    3   23 o   51.439   1.0575   26.478   1.0772   26.381   1.4252   26.608   1.6451   51.333   1.3881   51.545   1.5958 -0.2112961 2.115084 
1 1 1   27    3   24 o  129.848   0.8739  168.770   2.2693  169.665   3.2038  167.869   3.2149  130.195   1.2304  129.503   1.2413 0.6920166 1.747726 
1 1 1   27    3   25 o   12.222   2.8812   1.4229   0.8256   1.5350   1.1897   1.3187   1.1467   12.564   4.1120   11.880   4.0370 0.6847706 5.762477 
1 1 1   27    3   26 o   42.944   1.0659   18.477   0.9126   18.398   1.3431   18.545   1.2439   42.856   1.5670   43.032   1.4453 -0.1764336 2.131748 
1 1 1   27    3   27 o   28.789   1.4757   8.4454   0.8321   7.5728   1.2747   9.0931   1.0983   27.462   2.3209   30.117   1.8234 -2.654100 2.951460 
1 1 1   27    3   28 o   85.942   0.7730   73.864   1.3267   75.122   1.9372   72.753   1.8207   86.628   1.1181   85.255   1.0678 1.372955 1.546089 
1 1 1   27    3   29 o   85.265   0.7719   72.904   1.3112   74.302   1.7865   71.272   1.9304   86.156   1.0368   84.373   1.1440 1.783829 1.543887 
1 1 1   27    3   30 o   53.306   0.8268   28.472   0.8787   28.690   1.1984   28.218   1.2922   53.529   1.1194   53.082   1.2172 0.4475136 1.653653 
1 1 1   27    3   31 o  101.889   0.7795  103.818   1.5863  106.399   2.3145  101.532   2.1783  103.079   1.1227  100.699   1.0816 2.380623 1.558938 
1 1 1   27    3   32 o   27.671   1.2416   7.6928   0.6856   7.8262   0.9439   7.5438   0.9976   27.929   1.6898   27.413   1.8196 0.5158138 2.483205 
1 1 1   27    3   33 o   30.919   1.1079   9.5936   0.6848   9.4083   0.9762   9.7731   0.9610   30.624   1.5938   31.215   1.5393 -0.5915565 2.215792 
1 1 1   27    3   34 o   58.066   0.7017   33.738   0.8145   32.995   1.1293   34.543   1.1758   57.401   0.9837   58.731   1.0010 -1.329712 1.403420 
1 1 1   27    3   35 o   42.423   0.8194   18.038   0.6952   17.882   0.9864   18.191   0.9799   42.240   1.1676   42.605   1.1500 -0.3649406 1.638847 
1 1 1   27    3   36 o   55.199   0.7380   30.581   0.8106   31.087   1.0980   29.973   1.2018   55.708   0.9855   54.690   1.0987 1.018551 1.475965 
1 1 1   27    3   37 o   65.341   0.6768   42.750   0.8824   42.447   1.2052   43.099   1.2955   65.096   0.9257   65.586   0.9876 -0.4899445 1.353635 
1 1 1   27    3   38 o   20.661   1.3863   4.3442   0.5676   4.6974   0.7741   3.9337   0.8346   21.592   1.7926   19.730   2.1150 1.862167 2.772510 
1 1 1   27    3   39 o   20.560   1.3248   4.2316   0.5423   3.8734   0.7270   4.6809   0.8143   19.589   1.8558   21.530   1.8911 -1.941477 2.649537 
1 1 1   27    3   40 o   29.322   0.9607   8.6894   0.5604   9.3165   0.7742   7.9988   0.8124   30.449   1.2712   28.194   1.4407 2.254858 1.921370 
1 1 1   27    3   41 o   26.471   0.9716   7.0277   0.5135   7.5400   0.7523   6.5807   0.7027   27.372   1.3742   25.571   1.3739 1.800335 1.943202 
1 1 1   27    3   42 o   39.732   0.6693   15.845   0.5317   15.885   0.7608   15.807   0.7433   39.779   0.9563   39.685   0.9365 0.9452820E-01 1.338504 
1 1 1   27    3   43 o   24.886   0.9207   6.2513   0.4534   6.2884   0.6001   6.2019   0.6919   24.988   1.2009   24.784   1.3959 0.2033520 1.841354 
1 1 1   27    3   44 o   19.621   1.0760   3.8217   0.4103   3.5860   0.5156   4.2289   0.6778   18.837   1.3685   20.405   1.6608 -1.568144 2.151969 
1 1 1   27    3   45 o   30.667   0.6472   9.4638   0.3951   9.5149   0.5347   9.4023   0.5864   30.767   0.8690   30.567   0.9592 0.1997108 1.294323 
1 1 1   27    3   46 o   29.075   0.7181   8.5182   0.4175   8.7717   0.5982   8.2775   0.5828   29.497   1.0141   28.653   1.0171 0.8436241 1.436212 
1 1 1   27    3   47 f   26.390   0.7337   7.0534   0.3855   6.7862   0.5666   7.2835   0.5259   25.909   1.0935   26.871   0.9786 -0.9615097 1.467424 
1 1 1   27    3   48 o   23.093   0.6629   5.3715   0.3013   5.3107   0.3916   5.4597   0.4717   22.953   0.8530   23.234   1.0151 -0.2811527 1.325891 
1 1 1   27    3   49 o   23.947   0.5578   5.8138   0.2644   6.0361   0.3539   5.5329   0.3979   24.483   0.7227   23.410   0.8498 1.073639 1.115579 
1 1 1   27    3   50 o   4.7925   1.4139   0.0811   0.2231   0.0994   0.2892   0.0543   0.3504   4.6920   1.9254   4.8931   2.0711 -0.2011361 2.827835 
1 1 1   27    3   51 o   12.844   0.8378   1.6828   0.2132   1.7529   0.3272   1.6312   0.2810   13.056   1.2532   12.631   1.1121 0.4243813 1.675527 
1 1 1   27    3   52 o   18.111   0.5545   3.3451   0.1947   3.2264   0.3136   3.4195   0.2484   17.818   0.8801   18.404   0.6748 -0.5863037 1.109050 
1 1 1   27    3   53 o   9.3352   0.8489   0.8947   0.1572   1.0735   0.2354   0.7507   0.2112   10.180   1.1560   8.4902   1.2435 1.689985 1.697854 
1 1 1   27    3   54 o   8.7159   0.7676   0.7925   0.1331   0.7278   0.1922   0.8521   0.1846   8.3527   1.1505   9.0791   1.0163 -0.7264147 1.535126 
1 1 1   27    3   55 o   5.9352   1.3073   0.4071   0.1717   0.3933   0.2418   0.4211   0.2439   5.8455   1.8492   6.0249   1.8484 -0.1794291 2.614625 
1 1 1   27    3   56 f   6.8516   1.1462   0.5451   0.1544   0.5490   0.2273   0.5418   0.2105   6.8458   1.6722   6.8574   1.5682 -0.1157665E-01 2.292474 
1 1 1   27    3   57 o   9.4725   0.7411   0.9525   0.1404   0.9491   0.2005   0.9558   0.1965   9.4489   1.0610   9.4960   1.0348 -0.4715729E-01 1.482117 
1 1 1   27    3   58 o   3.1329   0.9923  -0.0327   0.1286  -0.0443   0.1845  -0.0216   0.1794   3.1095   1.4024   3.1564   1.4044 -0.4694295E-01 1.984649 
1 1 1   27    3   59 o   3.2867   0.9714   0.0431   0.1117   0.1321   0.1559  -0.0509   0.1601   3.7346   1.4525   2.8388   1.2903 0.8958063 1.942857 
1 1 1   27    3   60 o   5.4256   0.8781   0.3576   0.0938   0.4178   0.1263   0.2836   0.1400   6.0558   1.0820   4.7954   1.3833 1.260370 1.756170 
1 1 1   27    3   61 o   3.4291   0.9146   0.1284   0.0863   0.1554   0.1221   0.1016   0.1219   3.6329   1.3101   3.2253   1.2764 0.4075611 1.829140 
1 1 1   27    3   62 o   2.6888   0.8111   0.0213   0.0794  -0.0350   0.1113   0.0797   0.1133   2.3511   1.0706   3.0265   1.2187 -0.6753988 1.622152 
1 1 1   27    3   63 o   3.0105   0.8257   0.0852   0.0719   0.0566   0.1019   0.1136   0.1015   2.7878   1.1432   3.2333   1.1917 -0.4454372 1.651408 
1 1 1   27    3   64 o   6.8755   0.3783   0.4635   0.0497   0.4074   0.0605   0.5799   0.0872   6.2928   0.4806   7.4582   0.5843 -1.165428 0.7566059 
1 1 1   27    3   65 o   2.8655   0.7324   0.0725   0.0577   0.0143   0.0788   0.1401   0.0848   2.2711   0.9724   3.4598   1.0954 -1.188754 1.464792 
1 1 1   27    3   66 o   3.1187   0.7364   0.1101   0.0542   0.1235   0.0709   0.0913   0.0842   3.2773   0.9947   2.9601   1.0861 0.3171387 1.472747 
1 1 1   27    3   67 o   2.2980   0.6822   0.0123   0.0536   0.0614   0.0830  -0.0228   0.0702   2.6808   1.0558   1.9152   0.8642 0.7656108 1.364406 
1 1 1   27    3   68 o   2.2879   0.6414   0.0390   0.0438   0.0447   0.0595   0.0323   0.0647   2.3202   0.8982   2.2555   0.9158 0.6464696E-01 1.282702 
1 1 1   27    3   69 o   2.2448   0.6460   0.0284   0.0462   0.0507   0.0668   0.0080   0.0639   2.4489   0.9509   2.0406   0.8748 0.4082603 1.292059 
1 1 1   27    4    0 o  114.750   1.0541  131.788   3.4198  131.788   3.4198  131.788   3.4198  114.750   1.4907  114.750   1.4907 0.000000 0.000000 
1 1 1   27    4    1 o   71.975   1.0950   52.018   1.5652   50.239   2.3343   53.470   2.1097   70.850   1.6473   73.100   1.4430 -2.249863 2.190001 
1 1 1   27    4    2 o   46.551   1.3450   21.704   1.2517   21.281   1.7861   22.113   1.7546   46.104   1.9370   46.999   1.8666 -0.8943253 2.690022 
1 1 1   27    4    3 o   38.573   1.5935   14.906   1.2288   15.024   1.7171   14.781   1.7594   38.731   2.2166   38.415   2.2900 0.3164558 3.187081 
1 1 1   27    4    4 o   61.601   1.1110   37.988   1.3683   38.946   1.9288   37.018   1.9412   62.383   1.5460   60.818   1.5959 1.564854 2.221932 
1 1 1   27    4    5 o   93.504   0.9371   87.491   1.7521   88.106   2.4577   86.854   2.4986   93.839   1.3095   93.169   1.3409 0.6703339 1.874274 
1 1 1   27    4    6 o  128.545   0.9378  165.323   2.4107  164.808   3.3772  165.857   3.4423  128.342   1.3157  128.748   1.3368 -0.4064331 1.875685 
1 1 1   27    4    7 o   43.672   1.3683   19.096   1.1950   18.735   1.6862   19.460   1.6939   43.257   1.9490   44.087   1.9211 -0.8300209 2.736667 
1 1 1   27    4    8 o   45.631   1.3102   20.800   1.1935   22.658   1.7294   19.110   1.6492   47.574   1.8176   43.688   1.8875 3.885704 2.620331 
1 1 1   27    4    9 o   64.414   1.0317   41.529   1.3289   42.397   1.8771   40.657   1.8815   65.089   1.4420   63.739   1.4759 1.350708 2.063405 
1 1 1   27    4   10 o  118.866   0.8992  141.323   2.1371  139.263   2.9815  143.499   3.0650  117.976   1.2636  119.756   1.2797 -1.779739 1.798402 
1 1 1   27    4   11 o  132.867   0.9726  176.542   2.5699  175.555   3.4504  177.772   3.8515  132.455   1.3025  133.279   1.4449 -0.8238220 1.945283 
1 1 1   27    4   12 o  144.389   0.9467  208.576   2.7334  212.197   3.9028  205.090   3.8295  145.619   1.3401  143.160   1.3375 2.459412 1.893325 
1 1 1   27    4   13 f   87.969   0.8922   77.367   1.5682   78.920   2.2770   75.966   2.1629   88.807   1.2820   87.131   1.2412 1.676132 1.784390 
1 1 1   27    4   14 o   73.527   0.9117   54.097   1.3406   55.097   1.9035   53.113   1.8884   74.202   1.2826   72.853   1.2961 1.348907 1.823448 
1 1 1   27    4   15 o   66.316   0.9955   44.076   1.3185   46.140   1.8496   41.943   1.8802   67.899   1.3620   64.733   1.4523 3.165703 1.991010 
1 1 1   27    4   16 o  112.077   0.9508  125.704   2.1144  125.634   2.8180  125.794   3.1986  112.047   1.2575  112.107   1.4266 -0.5981445E-01 1.901679 
1 1 1   27    4   17 o   41.604   1.2964   17.283   1.0764   16.573   1.4648   18.117   1.5870   40.680   1.8004   42.529   1.8658 -1.849598 2.592820 
1 1 1   27    4   18 o   46.444   1.1379   21.581   1.0519   21.427   1.4171   21.770   1.5698   46.263   1.5316   46.626   1.6834 -0.3636093 2.275898 
1 1 1   27    4   19 o   55.099   1.0325   30.388   1.1378   30.060   1.5986   30.725   1.6196   54.797   1.4587   55.400   1.4618 -0.6024170 2.065065 
1 1 1   27    4   20 o   94.587   0.8554   89.544   1.6179   89.782   2.2693   89.298   2.3072   94.716   1.1980   94.459   1.2213 0.2572937 1.710731 
1 1 1   27    4   21 o   56.667   1.0421   32.143   1.1808   31.541   1.6531   32.771   1.6873   56.126   1.4727   57.209   1.4747 -1.083424 2.084130 
1 1 1   27    4   22 o   93.461   0.8772   87.428   1.6395   86.251   2.3101   88.621   2.3273   92.827   1.2443   94.095   1.2367 -1.267204 1.754337 
1 1 1   27    4   23 o   54.402   0.9438   29.606   1.0264   30.476   1.4785   28.796   1.4260   55.173   1.3399   53.631   1.3295 1.541237 1.887514 
1 1 1   27    4   24 o  116.504   0.8681  135.774   2.0213  133.447   2.7965  138.320   2.9250  115.460   1.2110  117.547   1.2442 -2.086197 1.736252 
1 1 1   27    4   25 o   71.318   0.8432   50.913   1.2025   52.210   1.7078   49.638   1.6935   72.219   1.1824   70.416   1.2025 1.803070 1.686455 
1 1 1   27    4   26 o   50.084   0.9844   25.112   0.9858   25.656   1.4135   24.596   1.3755   50.612   1.3964   49.556   1.3879 1.056625 1.968781 
1 1 1   27    4   27 o   51.959   0.8905   27.032   0.9243   26.965   1.2763   27.105   1.3404   51.894   1.2297   52.025   1.2883 -0.1308517 1.780977 
1 1 1   27    4   28 o   29.943   1.2641   8.9806   0.7554   8.8143   1.0309   9.1734   1.1100   29.646   1.7387   30.239   1.8353 -0.5928307 2.528161 
1 1 1   27    4   29 o   33.210   1.1292   11.032   0.7490   10.544   1.0283   11.585   1.0933   32.429   1.5854   33.990   1.6083 -1.561089 2.258353 
1 1 1   27    4   30 o   26.645   1.3227   7.0929   0.7019   6.2389   0.9597   8.0752   1.0293   24.926   1.9251   28.365   1.8144 -3.438477 2.645360 
1 1 1   27    4   31 o   20.751   1.6540   4.4257   0.6717   5.0081   0.9041   3.7084   1.0034   22.324   2.0250   19.179   2.6158 3.145216 3.308027 
1 1 1   27    4   32 o   39.393   0.9080   15.572   0.7140   15.920   0.9862   15.189   1.0350   39.859   1.2371   38.927   1.3294 0.9321098 1.815923 
1 1 1   27    4   33 o   44.933   0.8150   20.233   0.7322   20.347   1.0247   20.115   1.0466   45.063   1.1369   44.803   1.1680 0.2601967 1.629959 
1 1 1   27    4   34 o   35.800   0.9062   12.874   0.6472   13.212   0.8911   12.496   0.9415   36.303   1.2273   35.298   1.3336 1.005398 1.812364 
1 1 1   27    4   35 o   31.877   0.9392   10.161   0.5965   9.8483   0.8037   10.545   0.8899   31.336   1.2825   32.418   1.3726 -1.082777 1.878487 
1 1 1   27    4   36 o   17.773   1.5796   3.1726   0.5569   3.0537   0.7361   3.3318   0.8517   17.395   2.1158   18.151   2.3461 -0.7556534 3.159223 
1 1 1   27    4   37 o   56.186   0.6349   31.628   0.7132   31.694   1.0250   31.566   0.9929   56.241   0.9112   56.130   0.8845 0.1106873 1.269888 
1 1 1   27    4   38 o   32.940   0.8186   10.870   0.5387   11.398   0.7831   10.395   0.7423   33.697   1.1619   32.182   1.1533 1.514988 1.637140 
1 1 1   27    4   39 o   16.912   1.3803   2.9031   0.4652   2.6821   0.6671   3.1124   0.6492   16.274   2.0496   17.551   1.8494 -1.277397 2.760625 
1 1 1   27    4   40 o   32.013   0.7819   10.365   0.4962   9.6098   0.7357   10.996   0.6722   30.924   1.1895   33.101   1.0154 -2.176992 1.563892 
1 1 1   27    4   41 o   37.612   0.6623   14.197   0.4968   14.229   0.7310   14.170   0.6772   37.646   0.9708   37.577   0.9011 0.6837845E-01 1.324581 
1 1 1   27    4   42 o   37.125   0.6205   13.835   0.4607   14.081   0.6536   13.593   0.6495   37.454   0.8726   36.797   0.8825 0.6567650 1.241066 
1 1 1   27    4   43 o   49.903   0.5249   24.970   0.5228   24.807   0.7155   25.157   0.7658   49.733   0.7193   50.073   0.7647 -0.3404274 1.049841 
1 1 1   27    4   44 o   42.090   0.5234   17.789   0.4395   17.869   0.6009   17.696   0.6443   42.198   0.7120   41.982   0.7674 0.2164078 1.046816 
1 1 1   27    4   45 o   14.204   1.1607   2.0590   0.3288   1.8591   0.4576   2.2725   0.4728   13.481   1.6973   14.927   1.5838 -1.445513 2.321476 
1 1 1   27    4   46 o   19.703   0.7915   3.9457   0.3103   4.2185   0.4281   3.6438   0.4503   20.438   1.0473   18.968   1.1869 1.469589 1.582945 
1 1 1   27    4   47 o   31.194   0.6010   9.8234   0.3719   9.6783   0.5604   9.9376   0.4972   30.972   0.9047   31.417   0.7913 -0.4448318 1.201930 
1 1 1   27    4   48 o   13.708   0.9483   1.9181   0.2578   1.8809   0.3418   1.9672   0.3927   13.573   1.2590   13.843   1.4185 -0.2697411 1.896645 
1 1 1   27    4   49 o   15.737   0.7672   2.5206   0.2405   2.5276   0.3259   2.5123   0.3563   15.773   1.0330   15.700   1.1347 0.7337093E-01 1.534452 
1 1 1   27    4   50 o   20.435   0.5532   4.2229   0.2209   4.2291   0.2840   4.2134   0.3517   20.478   0.6934   20.393   0.8622 0.8501816E-01 1.106466 
1 1 1   27    4   51 o   5.0839   1.4053   0.1951   0.2053   0.2048   0.3139   0.1879   0.2715   5.2270   2.0547   4.9408   1.9177 0.2862725 2.810583 
1 1 1   27    4   52 o   13.826   0.6992   1.9599   0.1929   1.9573   0.2820   1.9623   0.2645   13.806   1.0213   13.847   0.9553 -0.4034233E-01 1.398434 
1 1 1   27    4   53 o   6.5847   1.2186   0.4918   0.1623   0.4820   0.2354   0.5006   0.2241   6.5116   1.7640   6.6578   1.6816 -0.1462469 2.437116 
1 1 1   27    4   54 o   9.4833   0.7262   0.9312   0.1374   0.9997   0.2025   0.8727   0.1872   9.8033   1.0327   9.1633   1.0212 0.6400404 1.452345 
1 1 1   27    4   55 o   3.9624   1.0729   0.1344   0.1221   0.1900   0.1565   0.0480   0.1950   4.2739   1.4889   3.6510   1.5451 0.6229203 2.145765 
1 1 1   27    4   56 o   3.5320   1.1123  -0.0644   0.1626  -0.1889   0.2191   0.0885   0.2428   2.9767   1.4025   4.0873   1.7267 -1.110677 2.224529 
1 1 1   27    4   57 o   8.7869   0.8384   0.8572   0.1432   0.9549   0.1902   0.7294   0.2175   9.4781   1.0034   8.0957   1.3434 1.382407 1.676771 
1 1 1   27    4   58 o   6.0724   0.9674   0.4344   0.1157   0.5360   0.1647   0.3354   0.1626   6.8632   1.2458   5.2815   1.4803 1.581787 1.934741 
1 1 1   27    4   59 o   9.0007   0.5361   0.8510   0.0963   0.8073   0.1315   0.9016   0.1415   8.7567   0.7506   9.2448   0.7655 -0.4881201 1.072122 
1 1 1   27    4   60 o   8.8988   0.5502   0.8458   0.0977   0.8909   0.1443   0.8077   0.1328   9.1058   0.7923   8.6917   0.7637 0.4141054 1.100462 
1 1 1   27    4   61 o   3.5238   0.8470   0.1290   0.0807   0.2391   0.1139   0.0184   0.1142   4.3987   1.2412   2.6490   1.1529 1.749773 1.694082 
1 1 1   27    4   62 o   4.2158   0.8163   0.2147   0.0708   0.2180   0.0987   0.2112   0.1018   4.2584   1.1369   4.1732   1.1716 0.8519888E-01 1.632507 
1 1 1   27    4   63 o   3.4720   0.8152   0.1402   0.0661   0.1245   0.0909   0.1578   0.0964   3.3039   1.1360   3.6400   1.1695 -0.3360276 1.630356 
1 1 1   27    4   64 o   2.9663   0.7803   0.0899   0.0623   0.1030   0.0870   0.0762   0.0892   3.0839   1.1065   2.8488   1.1004 0.2350628 1.560532 
1 1 1   27    4   65 o   2.1917   0.6767   0.0007   0.0564   0.0134   0.0780  -0.0132   0.0817   2.2561   0.9669   2.1272   0.9471 0.1289141 1.353422 
1 1 1   27    4   66 o   2.3087   0.7066   0.0093   0.0601   0.0175   0.0856   0.0014   0.0842   2.3687   1.0139   2.2486   0.9844 0.1201639 1.413178 
1 1 1   27    4   67 o   2.1125   0.6497   0.0005   0.0519  -0.0277   0.0781   0.0228   0.0695   1.9959   0.9055   2.2291   0.9318 -0.2332376 1.299356 
1 1 1   27    4   68 o   3.8832   0.5918   0.1705   0.0444   0.1493   0.0710   0.1842   0.0570   3.5939   0.9666   4.1726   0.6829 -0.5786684 1.183555 
1 1 1   27    5    0 o   77.503   1.0031   60.149   2.1973   60.149   2.1973   60.149   2.1973   77.503   1.4186   77.503   1.4186 0.000000 0.000000 
1 1 1   27    5    1 o   48.054   1.3351   23.131   1.2710   23.192   1.6864   23.050   1.9337   48.132   1.7519   47.976   2.0153 0.1559410 2.670279 
1 1 1   27    5    2 o   24.676   2.1915   6.1179   1.0796   6.5355   1.5254   5.6989   1.5281   25.524   2.9882   23.828   3.2064 1.695364 4.382960 
1 1 1   27    5    3 o   56.659   1.1952   32.226   1.3382   32.747   1.7693   31.530   2.0458   57.200   1.5466   56.118   1.8228 1.082436 2.390462 
1 1 1   27    5    4 o   45.363   1.2913   20.635   1.1698   21.582   1.6377   19.648   1.6715   46.430   1.7636   44.297   1.8867 2.133255 2.582630 
1 1 1   27    5    5 o  117.511   0.9027  138.053   2.1202  135.154   2.9333  141.224   3.0680  116.221   1.2620  118.801   1.2912 -2.579239 1.805498 
1 1 1   27    5    6 o  100.740   0.8972  101.556   1.8074  102.288   2.5441  100.810   2.5682  101.107   1.2581  100.373   1.2793 0.7344208 1.794311 
1 1 1   27    5    7 o   99.706   1.1372   99.559   2.2535   99.932   3.0251   99.095   3.3777   99.922   1.5138   99.491   1.6975 0.4309311 2.274410 
1 1 1   27    5    8 f  167.908   1.0340  282.184   3.4707  281.691   4.9799  282.649   4.8398  167.763   1.4842  168.052   1.4400 -0.2895203 2.067936 
1 1 1   27    5    9 o  100.995   0.8849  102.071   1.7872  100.271   2.5254  103.877   2.5294  100.103   1.2614  101.888   1.2413 -1.785248 1.769735 
1 1 1   27    5   10 o  163.125   0.9927  266.293   3.2386  269.247   4.6069  263.407   4.5537  164.020   1.4044  162.231   1.4035 1.788452 1.985444 
1 1 1   27    5   11 o   48.583   1.2043   23.575   1.1638   23.103   1.5590   24.168   1.7490   48.039   1.6226   49.127   1.7801 -1.088783 2.408633 
1 1 1   27    5   12 o  112.707   0.8932  127.171   2.0092  126.283   2.9325  127.956   2.7584  112.333   1.3053  113.081   1.2197 -0.7474823 1.786411 
1 1 1   27    5   13 o   95.253   0.9289   90.665   1.7619   92.214   2.6277   89.400   2.3748   95.988   1.3688   94.518   1.2563 1.469818 1.857882 
1 1 1   27    5   14 o  118.676   0.8818  140.880   2.0925  143.651   3.0002  138.255   2.9199  119.811   1.2521  117.540   1.2421 2.271141 1.763644 
1 1 1   27    5   15 o   45.748   1.1074   20.953   1.0132   20.863   1.4281   21.043   1.4376   45.650   1.5642   45.846   1.5679 -0.1962051 2.214729 
1 1 1   27    5   16 o   88.370   0.8195   78.141   1.4483   77.686   2.0346   78.608   2.0621   88.110   1.1546   88.631   1.1633 -0.5210190 1.639021 
1 1 1   27    5   17 o  115.516   0.8777  133.577   2.0270  134.726   2.8351  132.377   2.8990  116.025   1.2218  115.006   1.2604 1.018860 1.755368 
1 1 1   27    5   18 o  104.631   0.9120  109.534   1.9063  108.686   2.6284  110.476   2.7690  104.206   1.2611  105.056   1.3179 -0.8499603 1.824075 
1 1 1   27    5   19 o   87.777   0.9561   77.038   1.6717   76.116   2.2582   78.155   2.4866   87.201   1.2949   88.354   1.4072 -1.152397 1.912269 
1 1 1   27    5   20 o   30.084   1.6918   9.1056   0.9941   9.1922   1.2789   8.9733   1.5804   30.277   2.1120   29.891   2.6437 0.3860455 3.383690 
1 1 1   27    5   21 o   41.475   1.3491   17.215   1.1178   16.118   1.5499   18.405   1.6136   40.099   1.9326   42.851   1.8828 -2.752285 2.698180 
1 1 1   27    5   22 o   36.326   1.4882   13.260   1.0776   11.968   1.5190   14.569   1.5291   34.537   2.1991   38.116   2.0059 -3.579456 2.976486 
1 1 1   27    5   23 o   10.542   2.9822   0.5605   0.9509   0.5564   1.3393   0.5648   1.3503   10.517   4.2082   10.567   4.2266 -0.5033302E-01 5.964300 
1 1 1   27    5   24 o   54.039   0.9715   29.242   1.0492   29.166   1.4556   29.325   1.5136   53.967   1.3486   54.110   1.3987 -0.1433372 1.942908 
1 1 1   27    5   25 o   80.331   0.8144   64.529   1.3076   66.979   1.8886   62.272   1.8122   81.794   1.1545   78.868   1.1489 2.925835 1.628724 
1 1 1   27    5   26 o   90.843   0.7707   82.563   1.3988   81.538   1.9283   83.701   2.0320   90.250   1.0683   91.436   1.1112 -1.185371 1.541432 
1 1 1   27    5   27 o   32.663   1.1911   10.753   0.7708   11.145   1.0336   10.262   1.1572   33.343   1.5499   31.982   1.8091 1.361521 2.382204 
1 1 1   27    5   28 o   47.276   0.9029   22.367   0.8533   21.517   1.1855   23.281   1.2292   46.344   1.2790   48.208   1.2749 -1.863178 1.805891 
1 1 1   27    5   29 o   93.107   0.7235   86.861   1.3453   88.119   1.8602   85.483   1.9478   93.818   0.9914   92.397   1.0541 1.420761 1.447036 
1 1 1   27    5   30 o   35.255   0.9966   12.408   0.7005   11.839   0.9461   13.097   1.0421   34.368   1.3765   36.143   1.4417 -1.775490 1.993259 
1 1 1   27    5   31 o   41.670   0.8881   17.403   0.7400   17.710   1.0478   17.097   1.0454   42.037   1.2463   41.302   1.2655 0.7344208 1.776165 
1 1 1   27    5   32 o   51.690   0.7731   26.817   0.7970   27.486   1.0947   26.062   1.1625   52.382   1.0449   50.998   1.1398 1.383614 1.546254 
1 1 1   27    5   33 o   49.503   0.7137   24.545   0.7065   24.993   1.0055   24.108   0.9930   49.950   1.0065   49.057   1.0121 0.8927956 1.427396 
1 1 1   27    5   34 o   31.140   0.9451   9.7321   0.5882   9.2780   0.8294   10.191   0.8342   30.407   1.3639   31.873   1.3086 -1.465754 1.890164 
1 1 1   27    5   35 o   20.155   1.3258   4.0941   0.5332   4.4585   0.7615   3.7436   0.7470   21.040   1.8096   19.270   1.9381 1.770510 2.651613 
1 1 1   27    5   36 o   21.678   1.2187   4.7175   0.5265   4.1883   0.7231   5.3148   0.7682   20.384   1.7737   22.973   1.6719 -2.588423 2.437449 
1 1 1   27    5   37 o   8.2549   2.1237   0.5303   0.4737   0.1650   0.6779   0.8790   0.6622   7.1127   2.9376   9.3972   3.0678 -2.284516 4.247488 
1 1 1   27    5   38 o   22.073   1.0523   4.9042   0.4644   5.1033   0.6627   4.7122   0.6509   22.515   1.4716   21.632   1.5045 0.8830757 2.104560 
1 1 1   27    5   39 o   20.617   1.0807   4.2905   0.4451   4.1286   0.6360   4.4461   0.6232   20.230   1.5719   21.003   1.4836 -0.7735424 2.161443 
1 1 1   27    5   40 o   30.050   0.8301   9.0412   0.4868   9.2818   0.7836   8.8900   0.6212   30.355   1.2907   29.745   1.0442 0.6100464 1.660215 
1 1 1   27    5   41 o   50.992   0.5252   26.074   0.5355   26.082   0.7644   26.066   0.7505   50.999   0.7494   50.985   0.7360 0.1380157E-01 1.050394 
1 1 1   27    5   42 o   14.354   1.2672   2.1129   0.3584   1.6854   0.5024   2.5558   0.5113   12.840   1.9562   15.868   1.6112 -3.027419 2.534307 
1 1 1   27    5   43 o   55.131   0.5101   30.462   0.5554   30.241   0.7291   30.769   0.8575   54.908   0.6639   55.354   0.7746 -0.4464378 1.020150 
1 1 1   27    5   44 o   22.013   0.7618   4.8779   0.3349   4.6473   0.4590   5.1403   0.4897   21.460   1.0695   22.566   1.0850 -1.106716 1.523523 
1 1 1   27    5   45 o   12.309   1.2007   1.5671   0.2925   1.8009   0.4106   1.3262   0.4168   13.276   1.5463   11.343   1.8372 1.932901 2.401309 
1 1 1   27    5   46 o   19.218   0.7088   3.7252   0.2721   3.5666   0.3733   3.9050   0.3974   18.784   0.9937   19.652   1.0110 -0.8674145 1.417581 
1 1 1   27    5   47 o   14.699   0.8626   2.2132   0.2522   1.9909   0.3610   2.4253   0.3526   13.957   1.2932   15.442   1.1418 -1.484208 1.725123 
1 1 1   27    5   48 o   6.8428   1.5917   0.4926   0.2560   0.3762   0.3776   0.5917   0.3483   6.3271   2.3016   7.3585   2.1992 -1.031407 3.183410 
1 1 1   27    5   49 o   14.090   0.7785   2.0231   0.2187   1.9730   0.2961   2.0831   0.3243   13.909   1.0645   14.272   1.1362 -0.3634033 1.556985 
1 1 1   27    5   50 o   5.1946   1.4061   0.2233   0.2029   0.2421   0.2674   0.1978   0.3116   5.2012   1.9308   5.1880   2.0447 0.1317739E-01 2.812238 
1 1 1   27    5   51 o   18.069   0.5892   3.3642   0.2040   3.1658   0.3354   3.4807   0.2570   17.593   0.9532   18.545   0.6930 -0.9521294 1.178475 
1 1 1   27    5   52 f   21.194   0.4301   4.5603   0.1791   4.4516   0.2788   4.6368   0.2337   20.954   0.6653   21.434   0.5452 -0.4795551 0.8601772 
1 1 1   27    5   53 o   15.969   0.4993   2.6016   0.1562   2.5736   0.2461   2.6205   0.2022   15.868   0.7754   16.071   0.6290 -0.2033815 0.9985004 
1 1 1   27    5   54 o   13.634   0.5122   1.9028   0.1394   1.9088   0.1921   1.8961   0.2027   13.665   0.7030   13.602   0.7451 0.6334496E-01 1.024397 
1 1 1   27    5   55 o   7.4343   0.7943   0.5858   0.1168   0.5649   0.1531   0.6147   0.1806   7.3075   1.0477   7.5611   1.1940 -0.2535849 1.588515 
1 1 1   27    5   56 o   4.3713   1.1887   0.1898   0.1465   0.1760   0.2090   0.2032   0.2054   4.2998   1.6797   4.4428   1.6825 -0.1429982 2.377428 
1 1 1   27    5   57 o   10.340   0.6411   1.1309   0.1325   1.1481   0.1921   1.1154   0.1829   10.404   0.9230   10.276   0.8901 0.1287489 1.282294 
1 1 1   27    5   58 o   3.4010   1.0008   0.0680   0.1137   0.1403   0.1687   0.0078   0.1539   3.7957   1.5018   3.0062   1.3232 0.7895291 2.001600 
1 1 1   27    5   59 o   4.4008   0.9849   0.2335   0.1024   0.3477   0.1507   0.1354   0.1397   5.2369   1.4084   3.5646   1.3771 1.672326 1.969805 
1 1 1   27    5   60 o   3.5609   0.9181   0.1435   0.0842   0.1218   0.1102   0.1740   0.1304   3.3314   1.2391   3.7904   1.3551 -0.4590180 1.836183 
1 1 1   27    5   61 o   5.2809   0.7408   0.3224   0.0752   0.3036   0.1012   0.3456   0.1124   5.1216   1.0237   5.4402   1.0710 -0.3185840 1.481536 
1 1 1   27    5   62 o   2.3999   0.7604  -0.0153   0.0755  -0.0042   0.1058  -0.0267   0.1078   2.4475   1.0849   2.3524   1.0658 0.9513068E-01 1.520789 
1 1 1   27    5   63 o   3.8294   0.7917   0.1758   0.0644   0.1849   0.0857   0.1640   0.0976   3.9577   1.0611   3.7011   1.1753 0.2566087 1.583474 
1 1 1   27    5   64 o   3.6739   0.7698   0.1599   0.0614   0.1861   0.0854   0.1320   0.0883   3.9718   1.0560   3.3760   1.1202 0.5958092 1.539523 
1 1 1   27    5   65 o   3.5334   0.6078   0.1363   0.0528   0.2518   0.0732   0.0111   0.0762   4.8487   0.7544   2.2181   0.9532 2.630615 1.215600 
1 1 1   27    5   66 o   2.6894   0.7156   0.0627   0.0531   0.1030   0.0809   0.0323   0.0704   3.0609   1.0702   2.3179   0.9503 0.7429476 1.431253 
1 1 1   27    5   67 o   1.9454   0.6167  -0.0198   0.0495  -0.0051   0.0741  -0.0316   0.0665   2.0816   0.9170   1.8092   0.8249 0.2723753 1.233415 
1 1 1   27    5   68 o   4.0018   0.4253   0.1680   0.0338   0.1742   0.0459   0.1606   0.0500   4.0946   0.5600   3.9091   0.6402 0.1855018 0.8505591 
1 1 1   27    6    0 o  125.078   0.8968  156.546   3.1721  156.546   3.1721  156.546   3.1721  125.078   1.2683  125.078   1.2683 0.000000 0.000000 
1 1 1   27    6    1 o   47.181   1.2620   22.199   1.1853   21.406   1.5896   23.192   1.7788   46.238   1.7189   48.124   1.8482 -1.885273 2.523956 
1 1 1   27    6    2 o   28.345   1.9695   8.0455   1.0984   7.9769   1.4276   8.1451   1.7196   28.205   2.5308   28.485   3.0185 -0.2795944 3.939014 
1 1 1   27    6    3 o   46.410   1.1926   21.568   1.1067   21.725   1.5526   21.406   1.5780   46.582   1.6665   46.238   1.7064 0.3443451 2.385132 
1 1 1   27    6    4 o  132.027   0.9127  174.435   2.4099  174.540   3.3985  174.329   3.4178  132.067   1.2866  131.987   1.2947 0.8039856E-01 1.825325 
1 1 1   27    6    5 o   59.544   1.0279   35.475   1.2235   37.111   1.7471   33.900   1.7140   60.891   1.4346   58.197   1.4726 2.694580 2.055823 
1 1 1   27    6    6 o   44.057   1.2269   19.410   1.0804   18.612   1.4968   20.277   1.5610   43.114   1.7359   45.000   1.7344 -1.886124 2.453892 
1 1 1   27    6    7 o   75.774   0.9050   57.417   1.3710   55.814   1.9082   59.128   1.9711   74.682   1.2775   76.867   1.2821 -2.185242 1.809952 
1 1 1   27    6    8 o  136.814   0.9558  187.364   2.6147  189.228   3.6724  185.447   3.7237  137.505   1.3354  136.122   1.3678 1.383118 1.911547 
1 1 1   27    6    9 o   48.276   1.2003   23.474   1.1477   24.479   1.5404   22.221   1.7207   49.449   1.5576   47.103   1.8266 2.345421 2.400507 
1 1 1   27    6   10 o  131.465   0.9392  172.891   2.4678  170.852   3.4193  175.107   3.5653  130.658   1.3085  132.272   1.3477 -1.613815 1.878423 
1 1 1   27    6   11 o   94.366   0.9432   89.120   1.7718   89.074   2.3924   89.175   2.6369   94.343   1.2679   94.388   1.3968 -0.4580688E-01 1.886469 
1 1 1   27    6   12 o   13.212   3.0112   1.7153   0.9079   1.8993   1.2353   1.4990   1.3390   13.686   4.1518   12.739   4.3625 0.9468975 6.022366 
1 1 1   27    6   13 o   44.414   1.1501   19.805   1.0175   20.443   1.3922   19.074   1.4908   45.186   1.5406   43.641   1.7080 1.544472 2.300132 
1 1 1   27    6   14 o  169.070   0.9891  286.054   3.3423  283.576   4.6360  288.735   4.8230  168.311   1.3772  169.830   1.4199 -1.518600 1.978120 
1 1 1   27    6   15 o   43.729   1.2367   19.105   1.0797   18.349   1.4744   19.979   1.5853   42.800   1.7224   44.658   1.7750 -1.858440 2.473320 
1 1 1   27    6   16 o   49.931   1.1050   25.015   1.0981   25.487   1.4894   24.453   1.6254   50.452   1.4761   49.410   1.6448 1.041332 2.209971 
1 1 1   27    6   17 o   79.340   0.9197   63.038   1.4588   64.612   2.0538   61.435   2.0724   80.341   1.2782   78.339   1.3227 2.002632 1.839354 
1 1 1   27    6   18 o   51.541   1.0657   26.510   1.0964   25.125   1.4942   28.125   1.6137   50.089   1.4915   52.994   1.5225 -2.904675 2.131367 
1 1 1   27    6   19 o   38.959   1.4298   15.226   1.1126   16.224   1.5806   14.247   1.5664   40.226   1.9647   37.691   2.0779 2.535675 2.859682 
1 1 1   27    6   20 o   99.087   0.9298   98.295   1.8418   98.551   2.6472   98.055   2.5641   99.210   1.3341   98.964   1.2954 0.2460785 1.859597 
1 1 1   27    6   21 o   98.883   0.9232   97.892   1.8254   98.475   2.6106   97.335   2.5535   99.170   1.3162   98.596   1.2949 0.5731964 1.846424 
1 1 1   27    6   22 o   70.482   0.9995   49.852   1.3895   50.348   1.8249   49.169   2.1434   70.909   1.2868   70.054   1.5298 0.8545990 1.999028 
1 1 1   27    6   23 o   59.907   1.0347   35.944   1.2395   36.514   1.7741   35.400   1.7323   60.370   1.4693   59.444   1.4571 0.9268913 2.069349 
1 1 1   27    6   24 o   16.781   2.7325   2.9687   0.8971   2.9852   1.2248   2.9497   1.3175   16.842   3.7349   16.721   3.9897 0.1215229 5.465077 
1 1 1   27    6   25 o   42.896   1.0985   18.409   0.9415   17.446   1.2994   19.473   1.3659   41.718   1.5574   44.075   1.5496 -2.356567 2.196936 
1 1 1   27    6   26 o   58.591   0.8079   34.380   0.9461   34.445   1.3159   34.310   1.3612   58.650   1.1218   58.532   1.1628 0.1183014 1.615744 
1 1 1   27    6   27 o   15.276   2.3124   2.4457   0.6869   1.9982   0.9508   2.9341   0.9933   13.773   3.4547   16.779   3.0746 -3.006137 4.624745 
1 1 1   27    6   28 o   69.321   0.6988   48.092   0.9685   47.437   1.3479   48.790   1.3925   68.834   0.9791   69.807   0.9974 -0.9731140 1.397650 
1 1 1   27    6   29 o   58.182   0.7962   33.915   0.9264   34.320   1.3032   33.501   1.3171   58.534   1.1132   57.830   1.1388 0.7042313 1.592495 
1 1 1   27    6   30 o   26.459   1.1834   7.0306   0.6262   6.9213   0.8826   7.1414   0.8886   26.252   1.6810   26.667   1.6662 -0.4151630 2.366861 
1 1 1   27    6   31 o   21.803   1.3597   4.7917   0.5911   5.2317   0.8369   4.3538   0.8349   22.809   1.8345   20.796   2.0074 2.013006 2.719387 
1 1 1   27    6   32 o   11.801   2.2683   1.4380   0.5837   2.1269   0.8258   0.7504   0.8251   14.207   2.9993   9.3954   3.4037 4.811846 4.536677 
1 1 1   27    6   33 o   22.376   1.2188   5.0352   0.5452   4.8478   0.7651   5.2285   0.7773   21.951   1.7426   22.800   1.7045 -0.8485527 2.437656 
1 1 1   27    6   34 o   18.857   1.4102   3.5889   0.5317   3.6055   0.7462   3.5718   0.7579   18.903   1.9738   18.811   2.0145 0.9204865E-01 2.820340 
1 1 1   27    6   35 o   66.216   0.6192   43.879   0.8160   43.384   1.0980   44.490   1.2196   65.805   0.8343   66.627   0.9152 -0.8211823 1.238423 
1 1 1   27    6   36 o   12.137   1.9820   1.5636   0.4761   1.1921   0.6630   1.9590   0.6839   10.628   2.9927   13.647   2.5993 -3.019336 3.963906 
1 1 1   27    6   37 o   7.1788   1.9472   0.1973   0.4341   0.7475   0.6172  -0.3412   0.6105   8.7876   2.9619   5.5701   2.5287 3.217498 3.894448 
1 1 1   27    6   38 o   12.393   1.7413   1.6227   0.4163   1.6371   0.5914   1.6085   0.5861   12.449   2.4628   12.337   2.4624 0.1119652 3.482670 
1 1 1   27    6   39 o   32.633   0.6843   10.701   0.4463   10.485   0.6397   10.906   0.6230   32.309   0.9899   32.957   0.9452 -0.6485786 1.368683 
1 1 1   27    6   40 o   16.244   1.1840   2.6923   0.3820   2.3588   0.5449   3.0145   0.5356   15.233   1.7886   17.255   1.5519 -2.022423 2.368031 
1 1 1   27    6   41 o   25.512   0.7568   6.5323   0.3851   6.8286   0.5703   6.2838   0.5222   26.038   1.0950   24.986   1.0450 1.052252 1.513641 
1 1 1   27    6   42 f   5.9560   1.7226   0.1525   0.3268   0.2220   0.4575   0.0801   0.4670   6.1682   2.4628   5.7439   2.4090 0.4243555 3.445129 
1 1 1   27    6   43 o   7.1607   1.6416   0.4459   0.3065   0.8789   0.4301  -0.0008   0.4370   9.0076   2.3595   5.3137   2.2830 3.693803 3.283199 
1 1 1   27    6   44 o   15.805   0.9690   2.5149   0.3042   2.3245   0.4026   2.7684   0.4645   15.123   1.3310   16.488   1.4086 -1.364903 1.938004 
1 1 1   27    6   45 o   9.5798   1.3964   0.9995   0.2625   1.2665   0.3638   0.7094   0.3792   11.089   1.6404   8.0705   2.2603 3.018640 2.792799 
1 1 1   27    6   46 o   23.043   0.5646   5.3568   0.2600   5.4213   0.3624   5.2885   0.3733   23.190   0.7813   22.896   0.8152 0.2939892 1.129123 
1 1 1   27    6   47 o   12.882   0.9073   1.7003   0.2336   1.7768   0.3322   1.6254   0.3287   13.174   1.2607   12.590   1.3053 0.5840693 1.814644 
1 1 1   27    6   48 o   15.358   0.7981   2.4145   0.2442   2.3773   0.3597   2.4464   0.3328   15.233   1.1805   15.484   1.0745 -0.2516880 1.596298 
1 1 1   27    6   49 o   9.0902   1.2611   0.9037   0.2209   0.9206   0.3209   0.8885   0.3045   9.1596   1.8161   9.0207   1.7501 0.1389036 2.522104 
1 1 1   27    6   50 o   4.6164   1.3557   0.0555   0.2173   0.2384   0.3020  -0.1407   0.3129   5.2768   2.0280   3.9560   1.7997 1.320813 2.711436 
1 1 1   27    6   51 o   11.125   0.8455   1.3220   0.1830   1.1135   0.2776   1.4825   0.2435   10.265   1.3520   11.986   1.0157 -1.720567 1.690999 
1 1 1   27    6   52 o   9.3612   0.9025   0.9300   0.1673   0.9151   0.2534   0.9415   0.2227   9.2549   1.3692   9.4675   1.1763 -0.2126293 1.805085 
1 1 1   27    6   53 o   20.260   0.3974   4.1993   0.1585   3.9245   0.2421   4.4052   0.2096   19.646   0.6162   20.873   0.5021 -1.226353 0.7948108 
1 1 1   27    6   54 o   10.128   0.6043   1.0821   0.1199   0.9486   0.1812   1.1862   0.1600   9.5176   0.9519   10.738   0.7449 -1.219979 1.208657 
1 1 1   27    6   55 o   14.708   0.3446   2.2239   0.0998   2.4244   0.1341   1.9748   0.1494   15.483   0.4330   13.933   0.5362 1.550540 0.6892444 
1 1 1   27    6   56 f   3.6649   1.0384   0.0964   0.1192   0.1749   0.1691   0.0191   0.1679   4.1037   1.5331   3.2261   1.4010 0.8776078 2.076833 
1 1 1   27    6   57 o   4.7868   0.9651   0.2756   0.1017   0.3686   0.1421   0.1779   0.1456   5.5895   1.2951   3.9841   1.4313 1.605348 1.930272 
1 1 1   27    6   58 o   3.3186   0.9273   0.1026   0.0919   0.1307   0.1266   0.0713   0.1336   3.4994   1.3221   3.1377   1.3006 0.3616483 1.854638 
1 1 1   27    6   59 o   4.7015   0.8523   0.2715   0.0809   0.2961   0.1111   0.2439   0.1179   4.9762   1.1402   4.4268   1.2671 0.5493503 1.704549 
1 1 1   27    6   60 o   2.4951   0.7693  -0.0272   0.0783   0.0812   0.1117  -0.1320   0.1098   3.0279   1.2138   1.9624   0.9453 1.065543 1.538502 
1 1 1   27    6   61 o   5.3022   0.6751   0.3186   0.0695   0.3615   0.0976   0.2746   0.0990   5.7600   0.8472   4.8444   1.0514 0.9155707 1.350277 
1 1 1   27    6   62 o   2.8396   0.8231   0.0550   0.0754   0.0948   0.1104   0.0202   0.1031   3.1192   1.2206   2.5600   1.1047 0.5591810 1.646294 
1 1 1   27    6   63 o   2.9352   0.8009   0.0761   0.0693   0.0265   0.0991   0.1237   0.0971   2.5615   1.0934   3.3089   1.1706 -0.7474010 1.601810 
1 1 1   27    6   64 o   2.6340   0.7570   0.0404   0.0661  -0.0222   0.0979   0.0928   0.0896   2.2681   1.0223   2.9999   1.1169 -0.7317679 1.514098 
1 1 1   27    6   65 o   3.3717   0.7404   0.1318   0.0551   0.1334   0.0792   0.1304   0.0767   3.3886   1.0562   3.3547   1.0378 0.3384757E-01 1.480766 
1 1 1   27    6   66 o   3.4492   0.6446   0.1414   0.0463   0.1709   0.0596   0.0965   0.0735   3.9290   0.7862   2.9695   1.0217 0.9595010 1.289237 
1 1 1   27    6   67 o   2.5909   0.6689   0.0646   0.0449   0.0523   0.0592   0.0812   0.0687   2.4013   0.9053   2.7805   0.9848 -0.3792119 1.337736 
1 1 1   27    7    0 o   26.932   1.9451   7.4905   1.4539   7.4905   1.4539   7.4905   1.4539   26.932   2.7508   26.932   2.7508 0.000000 0.000000 
1 1 1   27    7    1 o   22.198   2.3861   5.0796   1.0119   6.3000   1.4423   3.8962   1.4202   25.051   2.8786   19.345   3.8062 5.705845 4.772162 
1 1 1   27    7    2 o   92.058   0.9780   84.069   1.7597   81.425   2.2442   88.290   2.8352   90.203   1.2440   93.912   1.5095 -3.709511 1.956040 
1 1 1   27    7    3 o  152.317   0.9849  232.186   2.9987  233.163   4.3161  231.275   4.1694  152.624   1.4139  152.010   1.3714 0.6149139 1.969790 
1 1 1   27    7    4 o   54.906   1.0890   30.170   1.1956   29.561   1.6715   30.807   1.7108   54.339   1.5380   55.473   1.5420 -1.133583 2.177910 
1 1 1   27    7    5 o   56.105   1.0569   31.497   1.1857   30.836   1.6555   32.194   1.6990   55.501   1.4914   56.709   1.4980 -1.208187 2.113851 
1 1 1   27    7    6 o  135.673   0.9164  184.224   2.4866  184.656   3.5110  183.790   3.5222  135.832   1.2924  135.513   1.2996 0.3196106 1.832817 
1 1 1   27    7    7 o   66.218   0.9502   43.892   1.2582   44.079   1.7627   43.699   1.7964   66.362   1.3281   66.075   1.3593 0.2876205 1.900446 
1 1 1   27    7    8 o  134.235   0.9487  180.542   2.5419  177.138   3.6934  183.605   3.5036  133.027   1.3882  135.442   1.2934 -2.415161 1.897369 
1 1 1   27    7    9 o   71.994   0.9122   51.880   1.3134   52.236   1.8515   51.519   1.8633   72.243   1.2815   71.745   1.2986 0.4983368 1.824416 
1 1 1   27    7   10 o  124.479   0.8735  155.064   2.1746  156.689   3.0950  153.480   3.0561  125.123   1.2368  123.835   1.2339 1.287628 1.747060 
1 1 1   27    7   11 o   57.945   1.1221   33.644   1.2984   34.025   1.7932   33.225   1.8827   58.292   1.5381   57.597   1.6343 0.6941948 2.244274 
1 1 1   27    7   12 o   85.888   0.8931   73.806   1.5336   74.932   2.2049   72.750   2.1345   86.522   1.2742   85.255   1.2518 1.267204 1.786239 
1 1 1   27    7   13 o  154.898   1.0227  240.219   3.1683  237.937   4.4590  242.547   4.5026  154.155   1.4463  155.641   1.4465 -1.486008 2.045486 
1 1 1   27    7   14 o   77.087   1.0784   59.457   1.6551   60.060   2.4658   58.962   2.2330   77.437   1.5921   76.736   1.4550 0.7010422 2.156789 
1 1 1   27    7   15 o   82.544   0.9263   68.202   1.5291   69.242   2.1761   67.188   2.1491   83.166   1.3083   81.923   1.3116 1.242638 1.852557 
1 1 1   27    7   16 o   68.496   0.9567   46.975   1.3106   46.543   1.8505   47.410   1.8565   68.180   1.3570   68.813   1.3490 -0.6327515 1.913453 
1 1 1   27    7   17 o   39.871   1.2504   15.808   0.9913   13.617   1.3432   18.429   1.4692   36.858   1.8221   42.884   1.7129 -6.026703 2.500848 
1 1 1   27    7   18 o   11.251   2.9039   1.0060   0.8767   1.4733   1.1625   0.3898   1.3350   12.337   4.0648   10.165   4.1481 2.171581 5.807707 
1 1 1   27    7   19 o   39.652   1.2303   15.832   0.9677   16.387   1.3016   15.146   1.4469   40.439   1.6093   38.866   1.8614 1.573750 2.460644 
1 1 1   27    7   20 o   24.884   1.8102   6.4359   0.8644   8.2687   1.2015   4.4694   1.2445   28.703   2.0930   21.065   2.9541 7.638391 3.620358 
1 1 1   27    7   21 o   24.472   1.7948   6.0479   0.8745   6.5937   1.2236   5.4780   1.2503   25.614   2.3885   23.331   2.6795 2.282475 3.589532 
1 1 1   27    7   22 o   16.541   2.4660   2.8574   0.8057   3.5154   1.1305   2.1782   1.1487   18.668   3.0279   14.413   3.8930 4.255405 4.931937 
1 1 1   27    7   23 o   12.444   2.7623   1.5488   0.7650   1.7246   1.1176   1.3938   1.0493   12.991   3.9507   11.898   3.8616 1.093123 5.524530 
1 1 1   27    7   24 o   82.610   0.7554   68.328   1.2480   68.592   1.7685   68.066   1.7614   82.769   1.0683   82.451   1.0681 0.3178253 1.510732 
1 1 1   27    7   25 o   52.072   0.8808   27.165   0.9172   27.629   1.2968   26.701   1.2975   52.517   1.2346   51.626   1.2566 0.8910866 1.761648 
1 1 1   27    7   26 o   48.779   0.8963   23.843   0.8743   24.068   1.2308   23.615   1.2423   49.012   1.2556   48.547   1.2795 0.4647255 1.792666 
1 1 1   27    7   27 o   55.025   0.8218   30.313   0.9041   29.624   1.2588   31.048   1.2993   54.380   1.1574   55.670   1.1669 -1.290607 1.643561 
1 1 1   27    7   28 o   43.908   0.8241   19.321   0.7235   19.455   1.0145   19.182   1.0321   44.064   1.1512   43.752   1.1795 0.3124275 1.648168 
1 1 1   27    7   29 o   42.537   0.8283   18.139   0.7045   17.797   1.0008   18.475   0.9917   42.138   1.1876   42.936   1.1549 -0.7982559 1.656546 
1 1 1   27    7   30 o   55.120   0.6883   30.434   0.7588   30.709   1.0708   30.156   1.0754   55.371   0.9669   54.868   0.9800 0.5024338 1.376693 
1 1 1   27    7   31 o   47.081   0.7057   22.204   0.6644   22.027   0.9283   22.390   0.9512   46.889   0.9899   47.273   1.0061 -0.3833275 1.411442 
1 1 1   27    7   32 o   47.007   0.7046   22.139   0.6615   22.248   0.9619   22.040   0.9111   47.115   1.0208   46.899   0.9714 0.2159691 1.409136 
1 1 1   27    7   33 o   21.240   1.2574   4.5224   0.5306   3.8377   0.7240   5.3168   0.7799   19.506   1.8558   22.975   1.6972 -3.469408 2.514820 
1 1 1   27    7   34 o   55.970   0.6070   31.392   0.6795   31.469   0.9593   31.315   0.9626   56.039   0.8560   55.902   0.8610 0.1375237 1.214055 
1 1 1   27    7   35 f   83.514   0.5928   69.836   0.9880   69.021   1.3505   70.774   1.4491   82.995   0.8136   84.032   0.8622 -1.036659 1.185514 
1 1 1   27    7   36 o   5.5254   1.7634  -0.3665   0.4251  -0.6700   0.6035  -0.0675   0.5988   4.9378   2.3270   6.1129   2.6501 -1.175040 3.526748 
1 1 1   27    7   37 o   29.257   0.7487   8.5982   0.4381   8.5013   0.6159   8.6975   0.6233   29.090   1.0586   29.424   1.0591 -0.3336048 1.497480 
1 1 1   27    7   38 o   25.613   0.7957   6.6013   0.4075   6.7495   0.5754   6.4522   0.5771   25.903   1.1107   25.322   1.1396 0.5808544 1.591345 
1 1 1   27    7   39 o   6.8420   1.9340   0.2528   0.4082  -0.0506   0.6538   0.4466   0.5225   6.3844   2.7685   7.2995   2.7012 -0.9150758 3.867907 
1 1 1   27    7   40 o   27.736   0.6666   7.7199   0.3694   8.2412   0.5356   7.2472   0.5100   28.628   0.9355   26.844   0.9500 1.784292 1.333260 
1 1 1   27    7   41 o   7.1747   1.7746   0.4747   0.3192   0.6404   0.4580   0.3183   0.4450   7.8857   2.5504   6.4637   2.4682 1.422066 3.549158 
1 1 1   27    7   42 o   24.868   0.7015   6.1262   0.3431   5.6762   0.4405   6.8202   0.5471   23.740   0.9279   25.996   1.0523 -2.256109 1.402942 
1 1 1   27    7   43 o   18.597   0.7825   3.4914   0.2903   3.1579   0.4015   3.8569   0.4202   17.662   1.1365   19.531   1.0758 -1.869501 1.564938 
1 1 1   27    7   44 o   12.949   1.0296   1.7146   0.2660   1.6763   0.3623   1.7594   0.3918   12.801   1.4152   13.097   1.4957 -0.2960854 2.059109 
1 1 1   27    7   45 o   22.295   0.5824   5.0008   0.2593   4.6764   0.3559   5.3677   0.3785   21.526   0.8268   23.064   0.8206 -1.537888 1.164878 
1 1 1   27    7   46 o   4.5775   1.3751   0.0124   0.2241  -0.1081   0.3136   0.1381   0.3203   4.1221   1.8448   5.0328   2.0396 -0.9107003 2.750151 
1 1 1   27    7   47 o   15.252   0.7110   2.3661   0.2167   2.4169   0.3143   2.3201   0.2991   15.404   1.0203   15.100   0.9904 0.3037548 1.421933 
1 1 1   27    7   48 o   7.9957   1.3029   0.7018   0.2043   0.5925   0.2778   0.8305   0.3014   7.2990   1.8889   8.6924   1.7949 -1.393383 2.605729 
1 1 1   27    7   49 o   5.7677   1.5022   0.3028   0.2278   0.4525   0.3560   0.1990   0.2964   6.4662   2.2461   5.0692   1.9954 1.397057 3.004368 
1 1 1   27    7   50 o   7.3152   1.4212   0.6237   0.2133   0.6325   0.2831   0.6121   0.3244   7.4089   1.9012   7.2215   2.1129 0.1873703 2.842351 
1 1 1   27    7   51 o   9.1613   0.9895   0.8982   0.1755   1.0883   0.2623   0.7441   0.2362   10.127   1.2950   8.1958   1.4965 1.931109 1.979059 
1 1 1   27    7   52 o   4.0446   1.1663   0.0891   0.1538  -0.0162   0.2194   0.1910   0.2158   3.5701   1.5749   4.5190   1.7207 -0.9489379 2.332619 
1 1 1   27    7   53 o   21.775   0.3488   4.8354   0.1442   4.6897   0.2440   4.9135   0.1787   21.477   0.5681   22.073   0.4047 -0.5960484 0.6975397 
1 1 1   27    7   54 o   9.9032   0.5640   1.0063   0.1105   1.2327   0.1654   0.8234   0.1486   10.917   0.7574   8.8898   0.8360 2.026746 1.128028 
1 1 1   27    7   55 o   2.9273   0.9156  -0.0137   0.1058  -0.0239   0.1467  -0.0027   0.1526   2.8518   1.2694   3.0028   1.3197 -0.1509974 1.831169 
1 1 1   27    7   56 o   7.6797   0.4584   0.6017   0.0673   0.5806   0.0831   0.6420   0.1147   7.5228   0.5523   7.8365   0.7319 -0.3137183 0.9168798 
1 1 1   27    7   57 f   3.3837   0.9391   0.1071   0.0936   0.0707   0.1297   0.1466   0.1351   3.1149   1.2857   3.6525   1.3691 -0.5376379 1.878182 
1 1 1   27    7   58 o   2.6598   0.8244  -0.0114   0.0881  -0.0955   0.1227   0.0779   0.1264   2.2265   1.0492   3.0931   1.2718 -0.8665807 1.648748 
1 1 1   27    7   59 o   5.7290   0.6804   0.3706   0.0752   0.3053   0.1051   0.4394   0.1078   5.1083   1.0636   6.3497   0.8489 -1.241464 1.360832 
1 1 1   27    7   60 o   3.0703   0.8342   0.0940   0.0721   0.0872   0.1026   0.1006   0.1014   3.0187   1.1775   3.1219   1.1821 -0.1032691 1.668487 
1 1 1   27    7   61 o   4.7287   0.6806   0.2550   0.0622   0.2332   0.0853   0.2797   0.0908   4.4998   0.9756   4.9576   0.9491 -0.4578686 1.361123 
1 1 1   27    7   62 o   4.9772   0.5808   0.2716   0.0565   0.2901   0.0800   0.2533   0.0797   5.1973   0.7699   4.7571   0.8697 0.4402437 1.161508 
1 1 1   27    7   63 o   2.6859   0.7377   0.0631   0.0571   0.0470   0.0799   0.0799   0.0816   2.5336   1.0220   2.8382   1.0640 -0.3045466 1.475385 
1 1 1   27    7   64 o   2.0900   0.6481  -0.0033   0.0520  -0.0113   0.0720   0.0055   0.0752   2.0134   0.8934   2.1666   0.9391 -0.1531856 1.296159 
1 1 1   27    7   65 o   1.8565   0.5950  -0.0283   0.0481  -0.0117   0.0678  -0.0451   0.0683   1.9519   0.8663   1.7611   0.8158 0.1908196 1.189927 
1 1 1   27    7   66 o   3.1495   0.6107   0.1102   0.0403   0.0826   0.0549   0.1424   0.0592   2.7442   0.8822   3.5548   0.8447 -0.8106012 1.221369 
1 1 1   27    8    0 o   44.436   1.1910   19.846   1.4922   19.846   1.4922   19.846   1.4922   44.436   1.6843   44.436   1.6843 0.000000 0.000000 
1 1 1   27    8    1 o   79.317   0.9609   62.994   1.5238   64.606   2.1504   61.368   2.1595   80.338   1.3384   78.296   1.3790 2.041153 1.921712 
1 1 1   27    8    2 o  117.972   0.8675  139.286   2.0467  140.028   2.9054  138.555   2.8838  118.283   1.2282  117.660   1.2255 0.6233597 1.734970 
1 1 1   27    8    3 o   80.153   0.8800   64.275   1.4105   65.775   2.0190   62.845   1.9712   81.066   1.2453   79.240   1.2438 1.826065 1.760076 
1 1 1   27    8    4 o   82.508   0.8596   68.130   1.4185   68.665   2.0138   67.603   1.9984   82.830   1.2156   82.186   1.2158 0.6432571 1.719256 
1 1 1   27    8    5 f   92.770   0.8446   86.080   1.5666   83.664   2.1845   88.637   2.2480   91.430   1.1947   94.109   1.1943 -2.678261 1.689273 
1 1 1   27    8    6 o  134.020   0.9438  179.804   2.5296  180.407   3.5656  179.193   3.5892  134.247   1.3280  133.793   1.3413 0.4538879 1.887528 
1 1 1   27    8    7 o   31.981   1.6115   10.269   1.0279   11.239   1.4635   9.3243   1.4442   33.478   2.1857   30.485   2.3687 2.992739 3.223070 
1 1 1   27    8    8 o  128.371   1.0011  164.703   2.5448  167.013   3.8953  162.983   3.3612  129.144   1.5081  127.598   1.3171 1.546471 2.002294 
1 1 1   27    8    9 o   61.366   1.0020   37.706   1.2297   37.452   1.7429   37.957   1.7351   61.160   1.4248   61.571   1.4091 -0.4113045 2.003899 
1 1 1   27    8   10 o   60.749   1.0088   36.855   1.2235   38.504   1.7970   35.431   1.6704   62.010   1.4490   59.487   1.4040 2.523335 2.017594 
1 1 1   27    8   11 o   61.874   1.2266   37.982   1.4567   39.682   2.4549   37.058   1.8097   62.916   1.9509   60.832   1.4875 2.083889 2.453296 
1 1 1   27    8   12 o   71.038   0.9776   50.509   1.3886   52.172   1.9840   48.912   1.9441   72.184   1.3743   69.892   1.3908 2.292282 1.955241 
1 1 1   27    8   13 o   28.778   1.8697   8.1656   1.0554   7.5797   1.3466   9.0985   1.6992   27.474   2.4507   30.081   2.8244 -2.606661 3.739435 
1 1 1   27    8   14 o   43.927   1.3214   18.995   1.1442   17.420   1.4755   21.370   1.8121   41.691   1.7696   46.164   1.9627 -4.472961 2.642710 
1 1 1   27    8   15 o   80.929   0.9065   65.406   1.4581   64.113   1.9476   67.056   2.1994   80.026   1.2168   81.832   1.3439 -1.806160 1.812920 
1 1 1   27    8   16 o  108.636   0.9115  117.958   1.9726  115.847   2.6634  120.522   2.9358  107.567   1.2380  109.705   1.3381 -2.137527 1.822937 
1 1 1   27    8   17 o   34.980   1.3326   12.269   0.9255   12.247   1.2361   12.298   1.3962   34.950   1.7683   35.011   1.9940 -0.6039429E-01 2.665164 
1 1 1   27    8   18 o   21.314   1.8784   4.5505   0.7989   4.2201   1.0892   4.9354   1.1754   20.480   2.6593   22.148   2.6536 -1.668058 3.756735 
1 1 1   27    8   19 o   54.014   0.8552   29.188   0.9233   28.457   1.2800   29.982   1.3332   53.309   1.2005   54.718   1.2182 -1.408978 1.710365 
1 1 1   27    8   20 o   84.827   0.7383   72.039   1.2525   73.042   1.7689   71.032   1.7736   85.419   1.0354   84.234   1.0528 1.184967 1.476656 
1 1 1   27    8   21 o   54.693   0.8112   29.951   0.8872   29.753   1.2401   30.158   1.2697   54.509   1.1375   54.878   1.1569 -0.3685989 1.622428 
1 1 1   27    8   22 o   36.105   1.0465   13.066   0.7546   13.038   1.0389   13.097   1.0978   36.067   1.4402   36.144   1.5187 -0.7706070E-01 2.092968 
1 1 1   27    8   23 o  105.870   0.7363  112.190   1.5587  114.848   2.2263  109.634   2.1830  107.100   1.0394  104.640   1.0431 2.459755 1.472540 
1 1 1   27    8   24 o   21.153   1.7102   4.5447   0.7155   3.7971   1.0173   5.2764   1.0064   19.404   2.6212   22.902   2.1973 -3.498343 3.420355 
1 1 1   27    8   25 o   58.056   0.7789   33.699   0.9032   34.930   1.3184   32.610   1.2399   59.052   1.1163   57.060   1.0865 1.992290 1.557734 
1 1 1   27    8   26 o   43.996   0.8705   19.419   0.7651   18.436   1.0855   20.389   1.0785   42.886   1.2656   45.106   1.1955 -2.219921 1.740986 
1 1 1   27    8   27 o   39.190   0.9556   15.406   0.7488   15.497   1.0497   15.312   1.0684   39.309   1.3352   39.071   1.3673 0.2384338 1.911128 
1 1 1   27    8   28 o   47.933   0.8234   22.998   0.7888   21.963   1.0935   24.122   1.1391   46.809   1.1680   49.057   1.1610 -2.247730 1.646875 
1 1 1   27    8   29 o   38.140   0.9118   14.599   0.6952   14.954   0.9759   14.233   0.9905   38.613   1.2637   37.666   1.3148 0.9474373 1.823634 
1 1 1   27    8   30 o   31.297   0.9665   9.8117   0.6042   10.256   0.8825   9.4200   0.8289   31.961   1.3806   30.633   1.3529 1.327530 1.932959 
1 1 1   27    8   31 o   26.112   1.0471   6.8728   0.5441   6.0598   0.7667   7.6977   0.7723   24.544   1.5618   27.680   1.3951 -3.135300 2.094108 
1 1 1   27    8   32 o   60.541   0.6169   36.684   0.7460   37.548   1.0878   35.918   1.0251   61.210   0.8886   59.872   0.8561 1.338547 1.233887 
1 1 1   27    8   33 o   40.689   0.7044   16.611   0.5730   16.196   0.8140   17.019   0.8068   40.183   1.0129   41.195   0.9792 -1.012589 1.408852 
1 1 1   27    8   34 o   51.552   0.5875   26.628   0.6056   26.302   0.8472   26.969   0.8661   51.229   0.8269   51.874   0.8348 -0.6449280 1.175025 
1 1 1   27    8   35 o   26.862   0.8535   7.2806   0.4563   7.5733   0.6234   6.9428   0.6697   27.454   1.1354   26.270   1.2747 1.183954 1.707067 
1 1 1   27    8   36 o   35.264   0.6573   12.480   0.4635   12.232   0.6489   12.738   0.6623   34.907   0.9295   35.621   0.9296 -0.7141418 1.314614 
1 1 1   27    8   37 o   13.141   1.4886   1.8092   0.3754   2.1768   0.5312   1.4422   0.5307   14.633   1.8150   11.650   2.3600 2.983144 2.977208 
1 1 1   27    8   38 o   28.538   0.7748   8.1880   0.4271   8.2473   0.7029   8.1534   0.5377   28.595   1.2291   28.482   0.9439 0.1132545 1.549680 
1 1 1   27    8   39 o   14.289   1.1761   2.0799   0.3361   2.0405   0.4742   2.1196   0.4763   14.151   1.6755   14.427   1.6509 -0.2757454 2.352151 
1 1 1   27    8   40 o   33.073   0.5508   10.991   0.3643   11.126   0.5137   10.854   0.5166   33.279   0.7718   32.867   0.7860 0.4114418 1.101554 
1 1 1   27    8   41 o   12.367   1.3101   1.5755   0.3192   1.5781   0.4177   1.5719   0.4950   12.411   1.6827   12.323   2.0084 0.8705425E-01 2.620136 
1 1 1   27    8   42 f   10.655   1.3224   1.1899   0.2757   1.2848   0.3976   1.1021   0.3827   11.159   1.7815   10.152   1.9549 1.007257 2.644866 
1 1 1   27    8   43 o   5.9615   1.5703   0.3016   0.2516   0.2530   0.3489   0.3542   0.3632   5.7016   2.1830   6.2214   2.2578 -0.5198269 3.140536 
1 1 1   27    8   44 o   14.057   0.8559   2.0159   0.2401   1.8449   0.3360   2.1943   0.3432   13.438   1.2502   14.675   1.1693 -1.236890 1.711796 
1 1 1   27    8   45 o   12.255   0.9415   1.5413   0.2298   1.5185   0.3105   1.5689   0.3418   12.168   1.2759   12.341   1.3849 -0.1729870 1.883058 
1 1 1   27    8   46 o   8.2670   1.3261   0.7524   0.2140   0.7389   0.2947   0.7674   0.3114   8.1976   1.8423   8.3365   1.9080 -0.1388216 2.652236 
1 1 1   27    8   47 o   8.0280   1.3002   0.7178   0.2067   0.5319   0.2905   0.9085   0.2943   6.9105   1.9925   9.1454   1.6709 -2.234873 2.600363 
1 1 1   27    8   48 o   5.5837   1.3441   0.3065   0.1863   0.1648   0.2543   0.4707   0.2737   4.6934   1.8480   6.4740   1.9522 -1.780667 2.688188 
1 1 1   27    8   49 o   13.460   0.6465   1.8641   0.1733   1.9170   0.2367   1.8029   0.2544   13.684   0.8648   13.235   0.9612 0.4494915 1.292982 
1 1 1   27    8   50 o   6.0064   1.3859   0.3848   0.1936   0.2509   0.2515   0.5797   0.3034   5.0373   1.8720   6.9755   2.0441 -1.938174 2.771761 
1 1 1   27    8   51 o   6.2138   1.2460   0.4557   0.1621   0.4788   0.2197   0.4281   0.2401   6.4048   1.6905   6.0229   1.8309 0.3819327 2.491943 
1 1 1   27    8   52 o   13.142   0.5567   1.7932   0.1449   1.6993   0.2172   1.8683   0.1944   12.798   0.8486   13.487   0.7207 -0.6895409 1.113360 
1 1 1   27    8   53 o   6.8813   0.8756   0.5305   0.1162   0.4566   0.1705   0.5947   0.1589   6.3010   1.3904   7.4617   1.0646 -1.160632 1.751171 
1 1 1   27    8   54 o   4.0139   0.9792   0.1672   0.1032   0.0562   0.1525   0.2609   0.1401   3.2972   1.3794   4.7306   1.3901 -1.433390 1.958349 
1 1 1   27    8   55 o   3.8349   0.9262   0.1564   0.0877   0.0961   0.1186   0.2291   0.1302   3.2708   1.2678   4.3989   1.3505 -1.128075 1.852357 
1 1 1   27    8   56 f   3.0536   0.8284   0.0664   0.0727   0.0086   0.0931   0.1570   0.1165   2.4152   1.0459   3.6920   1.2849 -1.276808 1.656796 
1 1 1   27    8   57 o   7.1770   0.5966   0.5606   0.0848   0.4683   0.1176   0.6603   0.1223   6.5203   0.9022   7.8337   0.7809 -1.313384 1.193176 
1 1 1   27    8   58 o   4.2300   0.8763   0.2207   0.0796   0.1875   0.1129   0.2537   0.1123   3.9098   1.2662   4.5503   1.2118 -0.6405399 1.752647 
1 1 1   27    8   59 o   5.9431   0.6061   0.3851   0.0719   0.3766   0.0989   0.3946   0.1048   5.8830   0.8407   6.0031   0.8732 -0.1200328 1.212123 
1 1 1   27    8   60 o   2.9716   0.8072   0.0790   0.0701   0.0297   0.0986   0.1293   0.0996   2.5776   1.0953   3.3656   1.1862 -0.7880371 1.614482 
1 1 1   27    8   61 o   2.2224   0.7075  -0.0257   0.0668   0.0046   0.0940  -0.0566   0.0950   2.3767   1.0402   2.0681   0.9594 0.3086061 1.415087 
1 1 1   27    8   62 o   2.5462   0.7258   0.0284   0.0608  -0.0330   0.0829   0.0995   0.0893   2.0320   0.9250   3.0603   1.1188 -1.028341 1.451699 
1 1 1   27    8   63 o   2.4981   0.6973   0.0493   0.0518   0.0631   0.0729   0.0353   0.0736   2.6195   0.9994   2.3766   0.9726 0.2429099 1.394539 
1 1 1   27    8   64 o   2.1844   0.6259   0.0040   0.0483   0.0758   0.0685  -0.0670   0.0680   2.7220   0.9810   1.6468   0.7776 1.075223 1.251798 
1 1 1   27    8   65 f   2.4565   0.6400   0.0577   0.0414   0.0595   0.0597   0.0561   0.0574   2.4845   0.9142   2.4284   0.8958 0.5608368E-01 1.279923 
1 1 1   27    9    0 o   54.595   1.1000   29.902   1.6955   29.902   1.6955   29.902   1.6955   54.595   1.5556   54.595   1.5556 0.000000 0.000000 
1 1 1   27    9    1 o  105.238   0.9123  110.769   1.9192  114.126   2.7676  107.660   2.6637  106.772   1.2960  103.704   1.2843 3.067940 1.824542 
1 1 1   27    9    2 f   81.698   0.8935   66.796   1.4581   67.160   2.1196   66.469   2.0090   81.907   1.2939   81.489   1.2327 0.4179916 1.787071 
1 1 1   27    9    3 o   52.478   1.1688   27.692   1.2143   28.368   1.6177   26.819   1.8377   53.222   1.5198   51.734   1.7761 1.487335 2.337582 
1 1 1   27    9    4 f   55.591   1.0294   30.917   1.1437   31.694   1.6558   30.209   1.5815   56.257   1.4717   54.925   1.4397 1.332413 2.058744 
1 1 1   27    9    5 o  102.949   0.8877  106.102   1.8268  105.926   2.6254  106.267   2.5436  102.865   1.2762  103.034   1.2343 -0.1690521 1.775438 
1 1 1   27    9    6 o   54.075   1.0458   29.284   1.1308   28.528   1.5941   30.050   1.6043   53.371   1.4934   54.778   1.4644 -1.406693 2.091566 
1 1 1   27    9    7 o   64.522   0.9693   41.715   1.2497   42.694   1.7457   40.686   1.7899   65.300   1.3367   63.743   1.4040 1.557549 1.938542 
1 1 1   27    9    8 o  136.892   1.0926  187.718   2.9825  187.570   4.3899  187.845   4.0646  136.833   1.6041  136.951   1.4840 -0.1179047 2.185240 
1 1 1   27    9    9 o   62.380   1.1999   38.821   1.4833   40.228   2.2734   37.779   1.9573   63.352   1.7943   61.408   1.5937 1.944012 2.399863 
1 1 1   27    9   10 o   73.836   0.9783   54.622   1.4377   54.883   1.9430   54.307   2.1374   74.036   1.3122   73.636   1.4513 0.4002609 1.956573 
1 1 1   27    9   11 o   36.924   1.4588   13.889   1.0585   15.179   1.4161   12.254   1.5936   38.911   1.8197   34.937   2.2806 3.974281 2.917604 
1 1 1   27    9   12 o   83.195   0.9361   69.148   1.5352   68.370   2.0028   70.256   2.3907   82.638   1.2118   83.751   1.4272 -1.113243 1.872263 
1 1 1   27    9   13 o   84.581   0.9587   71.394   1.5843   70.485   2.0277   72.819   2.5387   83.905   1.2083   85.257   1.4888 -1.351624 1.917461 
1 1 1   27    9   14 o   27.143   1.5825   7.4949   0.8478   8.4758   1.1660   6.3944   1.2350   29.063   2.0060   25.223   2.4482 3.840643 3.165070 
1 1 1   27    9   15 o  140.638   0.8774  198.074   2.4678  196.346   3.4959  199.790   3.4840  140.026   1.2483  141.251   1.2333 -1.225235 1.754775 
1 1 1   27    9   16 o   62.992   0.8030   39.696   1.0113   38.423   1.4074   41.056   1.4541   61.949   1.1359   64.036   1.1354 -2.087219 1.606053 
1 1 1   27    9   17 o   71.001   0.7624   50.455   1.0820   50.007   1.5037   50.935   1.5582   70.676   1.0638   71.327   1.0923 -0.6504059 1.524724 
1 1 1   27    9   18 o   36.869   1.0798   13.599   0.7952   12.696   1.0995   14.589   1.1514   35.588   1.5447   38.150   1.5091 -2.562881 2.159522 
1 1 1   27    9   19 o   49.079   0.8622   24.126   0.8459   24.072   1.1780   24.182   1.2156   49.025   1.2014   49.134   1.2370 -0.1094017 1.724378 
1 1 1   27    9   20 o   43.700   0.9023   19.121   0.7882   18.778   1.0943   19.491   1.1363   43.294   1.2638   44.106   1.2881 -0.8125305 1.804544 
1 1 1   27    9   21 o   52.563   0.8027   27.677   0.8433   27.858   1.1744   27.485   1.2117   52.742   1.1133   52.384   1.1565 0.3582344 1.605315 
1 1 1   27    9   22 o   35.376   1.0211   12.611   0.7180   14.086   1.0093   11.099   1.0217   37.488   1.3461   33.264   1.5357 4.223660 2.042166 
1 1 1   27    9   23 o   88.119   0.7245   77.614   1.2735   75.801   1.7313   79.752   1.8800   87.004   0.9949   89.235   1.0534 -2.231300 1.448988 
1 1 1   27    9   24 o   54.234   0.7422   29.428   0.8042   28.763   1.1069   30.170   1.1704   53.588   1.0328   54.880   1.0663 -1.291981 1.484460 
1 1 1   27    9   25 o   61.232   0.6969   37.550   0.8534   36.683   1.2010   38.435   1.2129   60.517   0.9923   61.947   0.9789 -1.429981 1.393890 
1 1 1   27    9   26 o   30.630   1.0740   9.4352   0.6568   9.0388   0.9432   9.8086   0.9153   30.000   1.5719   31.260   1.4640 -1.260345 2.148075 
1 1 1   27    9   27 o   63.901   0.6906   40.884   0.8823   41.674   1.2687   40.145   1.2278   64.497   0.9835   63.304   0.9698 1.192310 1.381214 
1 1 1   27    9   28 o   21.483   1.3807   4.6514   0.5932   4.7117   0.8458   4.5930   0.8321   21.620   1.9560   21.346   1.9490 0.2734985 2.761302 
1 1 1   27    9   29 o   7.1341   2.1606  -0.2815   0.5914   0.4509   0.8485  -0.9736   0.8248   8.5698   3.3752   5.6984   2.6983 2.871469 4.321238 
1 1 1   27    9   30 o   27.469   1.0958   7.5837   0.6016   7.9512   0.8686   7.2447   0.8340   28.108   1.5451   26.829   1.5544 1.278860 2.191632 
1 1 1   27    9   31 o   49.502   0.7126   24.576   0.7051   24.599   1.0141   24.555   0.9810   49.522   1.0239   49.482   0.9913 0.3988266E-01 1.425112 
1 1 1   27    9   32 o   12.194   1.9555   1.5825   0.4667   1.4904   0.6623   1.6733   0.6578   11.829   2.8328   12.559   2.6964 -0.7302589 3.910945 
1 1 1   27    9   33 o   34.873   0.7068   12.200   0.4927   11.615   0.6902   12.808   0.7035   34.020   1.0144   35.727   0.9845 -1.707245 1.413601 
1 1 1   27    9   34 o   22.375   0.9890   5.0516   0.4408   5.0939   0.5984   5.0015   0.6516   22.486   1.3307   22.263   1.4634 0.2223320 1.977927 
1 1 1   27    9   35 o   22.851   0.9138   5.2844   0.4158   5.5705   0.5727   4.9655   0.6046   23.518   1.2176   22.184   1.3628 1.333870 1.827508 
1 1 1   27    9   36 o   45.978   0.5201   21.201   0.4782   21.356   0.6788   21.048   0.6739   46.146   0.7355   45.811   0.7355 0.3344116 1.040116 
1 1 1   27    9   37 o   42.166   0.5155   17.815   0.4343   17.351   0.5981   18.334   0.6316   41.587   0.7191   42.746   0.7388 -1.158409 1.030947 
1 1 1   27    9   38 o   18.609   0.9029   3.4984   0.3357   3.2675   0.4656   3.7483   0.4843   17.968   1.2957   19.251   1.2579 -1.283190 1.805896 
1 1 1   27    9   39 o   37.806   0.5157   14.355   0.3899   14.377   0.5539   14.334   0.5490   37.834   0.7320   37.779   0.7265 0.5540466E-01 1.031336 
1 1 1   27    9   40 o   35.046   0.4944   12.314   0.3458   11.996   0.4715   12.683   0.5086   34.562   0.6821   35.530   0.7157 -0.9677200 0.9887065 
1 1 1   27    9   41 o   11.381   1.2313   1.3735   0.2668   1.6982   0.3773   1.0488   0.3774   12.884   1.4642   9.8776   1.9801 3.006381 2.462624 
1 1 1   27    9   42 o   22.547   0.5997   5.1397   0.2699   4.9169   0.3881   5.3483   0.3756   22.065   0.8794   23.029   0.8155 -0.9633465 1.199364 
1 1 1   27    9   43 o   5.7584   1.4883   0.2622   0.2350   0.0642   0.3262   0.4756   0.3387   4.7909   2.0116   6.7259   2.1941 -1.935042 2.976684 
1 1 1   27    9   44 o   7.7188   1.4295   0.6655   0.2266   0.7970   0.3110   0.5167   0.3309   8.5337   1.8730   6.9038   2.1600 1.629846 2.858931 
1 1 1   27    9   45 o   17.256   0.6293   3.0104   0.2165   2.8795   0.2924   3.1692   0.3221   16.849   0.8677   17.663   0.9117 -0.8144245 1.258605 
1 1 1   27    9   46 o   4.7599   1.3149   0.1248   0.1983   0.3173   0.2643  -0.1228   0.2998   5.5871   1.9359   3.9327   1.7799 1.654417 2.629738 
1 1 1   27    9   47 o   17.293   0.5538   3.0390   0.1915   2.9493   0.2673   3.1333   0.2743   17.030   0.7849   17.555   0.7814 -0.5243740 1.107523 
1 1 1   27    9   48 o   11.178   0.7658   1.2950   0.1710   1.2196   0.2371   1.3768   0.2470   10.835   1.0941   11.521   1.0719 -0.6857052 1.531696 
1 1 1   27    9   49 o   5.8693   1.1777   0.3974   0.1524   0.5305   0.2070   0.2397   0.2253   6.8605   1.5456   4.8781   1.7775 1.982327 2.355491 
1 1 1   27    9   50 o   15.232   0.4696   2.3443   0.1422   2.1757   0.1887   2.5658   0.2163   14.612   0.6456   15.851   0.6822 -1.238638 0.9392837 
1 1 1   27    9   51 o   4.9359   1.1575   0.2753   0.1351   0.2180   0.1911   0.3325   0.1909   4.5398   1.6389   5.3321   1.6349 -0.7922916 2.314949 
1 1 1   27    9   52 o   8.3542   0.8015   0.7469   0.1275   0.5524   0.1704   0.9947   0.1922   7.0208   1.2590   9.6875   0.9922 -2.666668 1.602977 
1 1 1   27    9   53 o   2.8927   0.9289  -0.0604   0.1184  -0.1333   0.1799  -0.0046   0.1574   2.7526   1.2907   3.0328   1.3364 -0.2801688 1.857859 
1 1 1   27    9   54 o   5.6844   0.7817   0.3683   0.0862   0.2587   0.1218   0.4783   0.1221   4.6871   1.2686   6.6818   0.9136 -1.994712 1.563360 
1 1 1   27    9   55 o   7.7107   0.5716   0.6570   0.0814   0.5714   0.1394   0.7013   0.1003   7.2087   0.9666   8.2127   0.6105 -1.003986 1.143281 
1 1 1   27    9   56 o   3.9521   0.9232   0.1947   0.0858   0.1602   0.1326   0.2195   0.1124   3.6874   1.3616   4.2168   1.2471 -0.5294757 1.846368 
1 1 1   27    9   57 o   5.4349   0.6282   0.3670   0.0323   0.3741   0.0336   0.2808   0.1178   6.0873   0.2763   4.7825   1.2257 1.304812 1.256438 
1 1 1   27    9   58 o   2.9487   0.8528   0.0683   0.0800   0.0803   0.1120   0.0558   0.1144   3.0231   1.2140   2.8742   1.1980 0.1488650 1.705575 
1 1 1   27    9   59 o   2.5113   0.7643   0.0057   0.0723   0.0660   0.1028  -0.0534   0.1017   2.8602   1.1569   2.1624   0.9991 0.6978025 1.528618 
1 1 1   27    9   60 o   2.9582   0.7855   0.0885   0.0629   0.0903   0.0898   0.0867   0.0882   2.9789   1.1166   2.9374   1.1052 0.4146504E-01 1.571021 
1 1 1   27    9   61 o   2.4916   0.7239   0.0391   0.0580   0.0475   0.0819   0.0306   0.0822   2.5560   1.0333   2.4272   1.0140 0.1287861 1.447707 
1 1 1   27    9   62 o   2.5833   0.6973   0.0608   0.0502   0.0629   0.0703   0.0587   0.0717   2.5989   0.9843   2.5677   0.9879 0.3127575E-01 1.394596 
1 1 1   27    9   63 f   3.9380   0.5548   0.1699   0.0428   0.1285   0.0591   0.2153   0.0620   3.3668   0.8713   4.5092   0.6872 -1.142431 1.109634 
1 1 1   27    9   64 o   3.4581   0.5742   0.1346   0.0393   0.1576   0.0552   0.1110   0.0559   3.7819   0.7560   3.1344   0.8643 0.6475511 1.148305 
1 1 1   27    9   65 o   3.9168   0.4240   0.1600   0.0332   0.1502   0.0459   0.1707   0.0480   3.7896   0.6061   4.0440   0.5930 -0.2544146 0.8479346 
1 1 1   27   10    0 o   56.174   1.3348   31.705   2.1156   31.705   2.1156   31.705   2.1156   56.174   1.8877   56.174   1.8877 0.000000 0.000000 
1 1 1   27   10    1 o   39.907   1.3872   16.056   1.1011   17.611   1.5362   14.414   1.5790   41.912   1.8326   37.903   2.0830 4.008118 2.774395 
1 1 1   27   10    2 o   55.526   1.0924   30.767   1.2088   29.547   1.6299   32.259   1.8021   54.310   1.5006   56.742   1.5880 -2.431599 2.184791 
1 1 1   27   10    3 o   60.065   1.0912   36.148   1.2947   36.170   1.7026   36.118   1.9934   60.095   1.4166   60.034   1.6602 0.6023407E-01 2.182472 
1 1 1   27   10    4 o   58.005   1.1467   33.833   1.2919   34.219   1.6467   33.215   2.0835   58.452   1.4086   57.559   1.8098 0.8927765 2.293414 
1 1 1   27   10    5 o   42.524   1.3142   18.042   1.1045   17.568   1.4460   18.706   1.7114   41.865   1.7270   43.184   1.9815 -1.319294 2.628483 
1 1 1   27   10    6 o   44.620   1.4390   20.401   1.2486   22.211   1.6334   17.857   1.9366   47.072   1.7350   42.168   2.2963 4.903179 2.878085 
1 1 1   27   10    7 o   23.267   2.4945   5.8238   1.0714   6.8540   1.4038   4.3863   1.6582   26.103   2.6890   20.430   4.2023 5.672348 4.989008 
1 1 1   27   10    8 o   43.428   1.3536   18.841   1.1650   19.477   1.7846   18.368   1.5378   44.057   2.0253   42.800   1.7965 1.256863 2.707278 
1 1 1   27   10    9 o  108.070   0.8284  116.944   1.7900  117.564   2.5042  116.296   2.5595  108.365   1.1554  107.775   1.1874 0.5893250 1.656826 
1 1 1   27   10   10 o   9.3816   2.7120   0.2598   0.8130  -0.0738   1.0991   0.6629   1.2082   8.4258   3.6205   10.337   4.0389 -1.911552 5.424045 
1 1 1   27   10   11 o   94.447   0.8032   89.332   1.5165   90.247   2.1195   88.373   2.1708   94.944   1.1162   93.949   1.1553 0.9950027 1.606398 
1 1 1   27   10   12 f   40.506   1.1385   16.620   0.9099   17.741   1.2179   15.203   1.3689   42.078   1.4471   38.934   1.7579 3.144466 2.276969 
1 1 1   27   10   13 o  133.338   0.8335  177.903   2.2212  174.663   3.0747  181.440   3.2122  132.071   1.1640  134.605   1.1932 -2.533478 1.666942 
1 1 1   27   10   14 o   83.184   0.7516   69.272   1.2501   69.037   1.7466   69.519   1.7901   83.041   1.0517   83.328   1.0742 -0.2873306 1.503264 
1 1 1   27   10   15 o   62.734   0.7817   39.411   0.9805   40.600   1.3892   38.232   1.3839   63.677   1.0908   61.790   1.1199 1.886868 1.563335 
1 1 1   27   10   16 o   70.636   0.7410   49.951   1.0468   50.580   1.4878   49.334   1.4732   71.076   1.0467   70.195   1.0493 0.8812332 1.482094 
1 1 1   27   10   17 o   74.594   0.7453   55.717   1.1119   55.407   1.5779   56.023   1.5671   74.387   1.0606   74.801   1.0475 -0.4135056 1.490687 
1 1 1   27   10   18 o   79.649   0.7268   63.508   1.1576   64.253   1.6539   62.793   1.6208   80.107   1.0323   79.192   1.0233 0.9144974 1.453568 
1 1 1   27   10   19 o   48.615   0.9176   23.691   0.8919   24.235   1.2580   23.141   1.2648   49.178   1.2790   48.052   1.3161 1.125774 1.835204 
1 1 1   27   10   20 o   93.703   0.7065   87.882   1.3232   86.863   1.8337   88.990   1.9112   93.139   0.9844   94.268   1.0137 -1.129257 1.413013 
1 1 1   27   10   21 o   23.198   1.4154   5.3900   0.6548   4.8639   0.8963   5.9924   0.9590   21.986   2.0383   24.409   1.9645 -2.423059 2.830864 
1 1 1   27   10   22 o   49.269   0.7763   24.280   0.7640   23.532   1.0493   25.123   1.1145   48.464   1.0826   50.073   1.1128 -1.608685 1.552535 
1 1 1   27   10   23 o   37.252   0.8947   13.898   0.6662   13.311   0.9244   14.531   0.9609   36.435   1.2685   38.069   1.2621 -1.633495 1.789426 
1 1 1   27   10   24 o   37.376   0.8701   14.003   0.6499   13.912   0.9008   14.103   0.9387   37.251   1.2091   37.501   1.2516 -0.2507706 1.740223 
1 1 1   27   10   25 o   92.197   0.6540   85.141   1.2057   85.088   1.6858   85.198   1.7251   92.169   0.9145   92.225   0.9353 -0.5624390E-01 1.308068 
1 1 1   27   10   26 o   57.822   0.6576   33.490   0.7604   34.309   1.0829   32.694   1.0681   58.520   0.9252   57.125   0.9349 1.395058 1.315297 
1 1 1   27   10   27 f   36.817   0.8082   13.600   0.5946   13.641   0.8259   13.555   0.8568   36.878   1.1198   36.756   1.1656 0.1219902 1.616312 
1 1 1   27   10   28 o   23.178   1.2022   5.4128   0.5572   5.5752   0.7946   5.2557   0.7814   23.521   1.6891   22.835   1.7110 0.6862202 2.404313 
1 1 1   27   10   29 o   30.889   0.9070   9.5975   0.5585   8.6519   0.7844   10.570   0.7955   29.338   1.3369   32.440   1.2261 -3.102518 1.814009 
1 1 1   27   10   30 o   32.877   0.8229   10.831   0.5405   11.426   0.7861   10.298   0.7445   33.731   1.1652   32.023   1.1625 1.707630 1.645897 
1 1 1   27   10   31 f   18.284   1.3782   3.3863   0.5018   3.8153   0.7213   2.9838   0.6986   19.417   1.8574   17.151   2.0366 2.266285 2.756401 
1 1 1   27   10   32 o   19.259   1.2569   3.7764   0.4802   3.2276   0.6789   4.3258   0.6793   17.834   1.9035   20.685   1.6420 -2.850855 2.513824 
1 1 1   27   10   33 o   11.771   1.9436   1.4903   0.4497   1.5348   0.6323   1.4449   0.6398   11.958   2.7064   11.585   2.7904 0.3734064 3.887224 
1 1 1   27   10   34 o   27.303   0.8019   7.4779   0.4357   7.7612   0.6544   7.2522   0.5840   27.759   1.1787   26.848   1.0877 0.9113312 1.603858 
1 1 1   27   10   35 f   13.866   1.2897   1.9620   0.3573   2.0188   0.5001   1.9029   0.5108   14.078   1.7763   13.654   1.8704 0.4238186 2.579428 
1 1 1   27   10   36 o   8.4363   1.8045   0.7537   0.3307   0.8042   0.4580   0.6987   0.4781   8.6745   2.5017   8.1981   2.6013 0.4764042 3.609000 
1 1 1   27   10   37 f   33.765   0.6376   11.443   0.4196   11.605   0.6756   11.341   0.5355   33.936   0.9954   33.594   0.7970 0.3426247 1.275174 
1 1 1   27   10   38 f   18.829   0.8045   3.5823   0.3027   3.5284   0.4175   3.6421   0.4394   18.684   1.1172   18.975   1.1579 -0.2909775 1.609002 
1 1 1   27   10   39 o   9.8556   1.4349   1.0480   0.2730   1.1095   0.3763   0.9798   0.3966   10.200   1.9152   9.5115   2.1373 0.6882467 2.869880 
1 1 1   27   10   40 o   37.706   0.4804   14.302   0.3552   14.332   0.4594   14.256   0.5599   37.776   0.6081   37.636   0.7439 0.1402855 0.9608251 
1 1 1   27   10   41 o   30.842   0.4761   9.5711   0.2936   9.7949   0.4161   9.3491   0.4144   31.203   0.6668   30.481   0.6798 0.7218647 0.9521985 
1 1 1   27   10   42 o   25.392   0.5157   6.5028   0.2617   6.6094   0.3651   6.3901   0.3754   25.611   0.7127   25.174   0.7456 0.4374733 1.031432 
1 1 1   27   10   43 o   10.800   1.0472   1.2211   0.2241   1.3408   0.3082   1.0869   0.3264   11.399   1.3519   10.201   1.5998 1.198886 2.094499 
1 1 1   27   10   44 o   6.8750   1.4047   0.5164   0.2039   0.4435   0.2741   0.6067   0.3050   6.3787   1.9600   7.3712   2.0129 -0.9924369 2.809490 
1 1 1   27   10   45 o   26.369   0.4061   7.0119   0.2140   7.1964   0.2995   6.8195   0.3059   26.728   0.5602   26.009   0.5880 0.7188568 0.8121706 
1 1 1   27   10   46 o   10.340   0.8523   1.1082   0.1757   0.9964   0.2393   1.2388   0.2587   9.7714   1.2246   10.909   1.1857 -1.137824 1.704558 
1 1 1   27   10   47 o   22.667   0.4046   5.2021   0.1829   5.0765   0.2668   5.3135   0.2512   22.398   0.5956   22.935   0.5477 -0.5378475 0.8091187 
1 1 1   27   10   48 o   14.160   0.5393   2.0553   0.1524   2.1216   0.2105   1.9824   0.2208   14.413   0.7304   13.906   0.7938 0.5072327 1.078693 
1 1 1   27   10   49 o   6.9809   0.9971   0.5478   0.1343   0.5535   0.1868   0.5416   0.1933   7.0382   1.3761   6.9235   1.4432 0.1147313 1.994175 
1 1 1   27   10   50 o   5.7723   1.1415   0.3933   0.1376   0.3453   0.1937   0.4422   0.1955   5.4140   1.6445   6.1306   1.5835 -0.7165875 2.282964 
1 1 1   27   10   51 o   4.5445   1.1151   0.2159   0.1240   0.3205   0.1952   0.1451   0.1606   5.1830   1.6639   3.9061   1.4851 1.276914 2.230272 
1 1 1   27   10   52 o   12.141   0.4774   1.5177   0.1154   1.3336   0.1591   1.7225   0.1677   11.351   0.7007   12.932   0.6485 -1.580789 0.9547377 
1 1 1   27   10   53 o   7.6188   0.5906   0.5890   0.0853   0.5359   0.1033   0.7028   0.1512   7.1588   0.7213   8.0788   0.9355 -0.9200001 1.181295 
1 1 1   27   10   54 o   3.7249   0.9850   0.1540   0.0975   0.1718   0.1523   0.1416   0.1270   3.8657   1.4528   3.5841   1.3307 0.2816362 1.970095 
1 1 1   27   10   55 o   2.8108   0.8662   0.0254   0.0913   0.0106   0.1391   0.0365   0.1210   2.8147   1.2462   2.8069   1.2035 0.7806540E-02 1.732490 
1 1 1   27   10   56 o   6.9714   0.5866   0.5290   0.0812   0.5974   0.1153   0.4616   0.1145   7.4565   0.7732   6.4863   0.8824 0.9701467 1.173192 
1 1 1   27   10   57 o   7.0439   0.4547   0.5354   0.0610   0.4692   0.0990   0.5759   0.0774   6.6233   0.7471   7.4646   0.5186 -0.8413095 0.9094253 
1 1 1   27   10   58 f   3.7248   0.8064   0.1653   0.0657   0.1780   0.0944   0.1533   0.0915   3.8536   1.1432   3.5960   1.1377 0.2576053 1.612789 
1 1 1   27   10   59 o   3.7161   0.7593   0.1629   0.0599   0.1438   0.0842   0.1824   0.0852   3.5009   1.0883   3.9313   1.0592 -0.4303939 1.518636 
1 1 1   27   10   60 o   3.5855   0.7264   0.1502   0.0548   0.1560   0.0771   0.1442   0.0778   3.6552   1.0177   3.5157   1.0368 0.1394651 1.452811 
1 1 1   27   10   61 o   3.7553   0.6472   0.1611   0.0483   0.1427   0.0677   0.1802   0.0689   3.5229   0.9422   3.9877   0.8875 -0.4648204 1.294342 
1 1 1   27   10   62 o   2.2196   0.6465   0.0268   0.0464   0.0206   0.0651   0.0333   0.0663   2.1585   0.9021   2.2806   0.9263 -0.1221161 1.293025 
1 1 1   27   10   63 o   2.2647   0.6318   0.0389   0.0422   0.0342   0.0592   0.0437   0.0601   2.2128   0.8852   2.3166   0.9017 -0.1037102 1.263585 
1 1 1   27   10   64 o   3.7782   0.4636   0.1526   0.0342   0.1557   0.0471   0.1491   0.0498   3.8568   0.6100   3.6996   0.6982 0.1571274 0.9271473 
1 1 1   27   11    0 o   14.486   3.6361   2.7852   1.3533   2.7852   1.3533   2.7852   1.3533   14.486   5.1423   14.486   5.1423 0.000000 0.000000 
1 1 1   27   11    1 o   30.223   1.7852   9.4209   1.0516   7.6745   1.5720   10.835   1.4148   27.599   2.8478   32.847   2.1536 -5.247269 3.570444 
1 1 1   27   11    2 f   91.930   0.9450   84.611   1.7371   86.690   2.4895   82.638   2.4249   93.030   1.3380   90.830   1.3349 2.199875 1.890019 
1 1 1   27   11    3 o  100.687   0.9443  101.303   1.8967   98.351   2.5761  104.798   2.8030   99.094   1.2998  102.281   1.3703 -3.187195 1.888695 
1 1 1   27   11    4 o   28.771   1.7175   8.3242   0.9882   8.4558   1.3986   8.1931   1.3964   28.999   2.4114   28.543   2.4462 0.4563332 3.434904 
1 1 1   27   11    5 o   86.690   0.9344   75.264   1.6183   74.996   2.2344   75.561   2.3469   86.531   1.2911   86.850   1.3511 -0.3190536 1.868812 
1 1 1   27   11    6 o   22.409   2.0569   5.0939   0.9125   4.2550   1.2875   5.9404   1.2934   20.529   3.1359   24.289   2.6625 -3.759747 4.113760 
1 1 1   27   11    7 o   46.722   1.1053   21.809   1.0310   20.532   1.4098   23.277   1.5117   45.257   1.5576   48.187   1.5685 -2.930443 2.210500 
1 1 1   27   11    8 o   41.081   1.2848   16.902   1.0546   16.089   1.4557   17.800   1.5299   40.044   1.8177   42.118   1.8162 -2.074661 2.569541 
1 1 1   27   11    9 o   41.591   1.1541   17.493   0.9510   18.763   1.2908   15.986   1.4063   43.266   1.4917   39.917   1.7615 3.349106 2.308280 
1 1 1   27   11   10 o   68.140   0.8418   46.565   1.1446   47.544   1.5758   45.470   1.6653   68.904   1.1435   67.376   1.2358 1.527710 1.683697 
1 1 1   27   11   11 o   72.437   0.8274   52.588   1.1947   53.030   1.6285   52.072   1.7580   72.771   1.1189   72.102   1.2191 0.6695099 1.654744 
1 1 1   27   11   12 o   35.774   1.2487   12.794   0.8917   11.906   1.2190   13.816   1.3078   34.444   1.7696   37.105   1.7623 -2.661350 2.497397 
1 1 1   27   11   13 o  110.733   0.8206  122.798   1.8162  122.471   2.5230  123.150   2.6165  110.583   1.1408  110.883   1.1799 -0.3003006 1.641165 
1 1 1   27   11   14 o   25.253   1.5224   6.4686   0.7620   7.0440   1.0433   5.8108   1.1156   26.479   1.9701   24.028   2.3215 2.450916 3.044792 
1 1 1   27   11   15 o   86.243   0.7463   74.490   1.2871   74.944   1.8070   74.021   1.8337   86.511   1.0444   85.975   1.0664 0.5369110 1.492645 
1 1 1   27   11   16 o   43.846   0.9199   19.269   0.8049   19.283   1.1018   19.252   1.1786   43.867   1.2558   43.825   1.3447 0.4257965E-01 1.839890 
1 1 1   27   11   17 o   64.502   0.7574   41.643   0.9763   40.941   1.3506   42.411   1.4129   63.935   1.0563   65.070   1.0857 -1.135258 1.514716 
1 1 1   27   11   18 o   8.4079   2.3845   0.2946   0.6275   0.6556   0.8695  -0.0976   0.9064   9.2564   3.4727   7.5594   3.2686 1.696946 4.768990 
1 1 1   27   11   19 o   32.416   1.0103   10.527   0.6544   10.183   0.9032   10.908   0.9496   31.859   1.4174   32.972   1.4400 -1.113234 2.020581 
1 1 1   27   11   20 o   80.764   0.6710   65.282   1.0831   64.146   1.5003   66.519   1.5653   80.032   0.9373   81.496   0.9604 -1.464058 1.341944 
1 1 1   27   11   21 o   34.294   0.9401   11.797   0.6446   11.770   0.9005   11.825   0.9232   34.256   1.3143   34.333   1.3445 -0.7696533E-01 1.880180 
1 1 1   27   11   22 o   37.390   0.8737   14.013   0.6530   13.818   0.9057   14.224   0.9423   37.121   1.2199   37.659   1.2511 -0.5374641 1.747367 
1 1 1   27   11   23 f   28.244   1.0598   7.9965   0.5979   7.6584   0.8210   8.3783   0.8725   27.611   1.4867   28.878   1.5107 -1.266527 2.119518 
1 1 1   27   11   24 o   55.800   0.6624   31.172   0.7387   30.562   1.0208   31.843   1.0703   55.229   0.9241   56.372   0.9493 -1.143219 1.324862 
1 1 1   27   11   25 o   49.139   0.6808   24.173   0.6684   23.556   0.9207   24.860   0.9718   48.479   0.9496   49.799   0.9758 -1.319988 1.361528 
1 1 1   27   11   26 o   9.4234   2.1977   0.8497   0.5026   1.2124   0.6906   0.4412   0.7330   10.733   3.0646   8.1141   3.1508 2.618421 4.395344 
1 1 1   27   11   27 o   24.690   1.0136   6.1557   0.4981   6.8150   0.7017   5.4863   0.7070   26.036   1.3476   23.344   1.5144 2.691872 2.027176 
1 1 1   27   11   28 o   59.415   0.5790   35.366   0.6878   34.961   0.9606   35.793   0.9853   59.066   0.8132   59.764   0.8243 -0.6974144 1.157932 
1 1 1   27   11   29 o   57.217   0.5735   32.803   0.6559   32.550   0.9096   33.078   0.9466   56.989   0.7980   57.445   0.8239 -0.4559669 1.147033 
1 1 1   27   11   30 f   10.237   2.0475   1.1135   0.4377   1.1405   0.6306   1.0884   0.6081   10.351   2.9197   10.122   2.8712 0.2288008 4.094933 
1 1 1   27   11   31 o   36.362   0.7090   13.296   0.5143   13.122   0.7525   13.448   0.7044   36.133   1.0414   36.591   0.9626 -0.4587173 1.418087 
1 1 1   27   11   32 o   8.1562   2.0079   0.6036   0.4108   0.8622   0.5939   0.3662   0.5688   9.1274   2.8994   7.1851   2.7786 1.942289 4.015889 
1 1 1   27   11   33 o   45.455   0.5661   20.606   0.5088   19.904   0.6661   21.590   0.7885   44.542   0.7477   46.368   0.8502 -1.826485 1.132254 
1 1 1   27   11   34 o   25.874   0.8259   6.7832   0.4254   7.4047   0.5954   6.1351   0.6080   27.103   1.0984   24.645   1.2336 2.458168 1.651791 
1 1 1   27   11   35 f   41.264   0.5950   17.150   0.4882   17.431   0.6589   16.808   0.7269   41.652   0.7909   40.876   0.8891 0.7757225 1.190016 
1 1 1   27   11   36 o   10.475   1.6914   1.2212   0.3478   0.9410   0.5630   1.3940   0.4422   9.3171   2.7982   11.632   1.9009 -2.315181 3.382778 
1 1 1   27   11   37 o   19.606   0.7632   3.9241   0.2962   4.3830   0.4089   3.4175   0.4296   20.842   0.9810   18.369   1.1693 2.472704 1.526337 
1 1 1   27   11   38 o   7.8405   1.5579   0.6684   0.2611   0.8411   0.3612   0.4794   0.3779   8.7982   2.0826   6.8828   2.3175 1.915430 3.115804 
1 1 1   27   11   39 o   19.639   0.7656   3.8845   0.2901   3.8021   0.3633   4.0295   0.4817   19.390   0.9369   19.887   1.2111 -0.4974327 1.531165 
1 1 1   27   11   40 o   11.174   1.0888   1.3072   0.2399   1.4423   0.3255   1.1467   0.3548   11.852   1.3732   10.497   1.6901 1.354533 2.177613 
1 1 1   27   11   41 o   13.042   0.8902   1.7473   0.2307   1.7701   0.3103   1.7190   0.3449   13.158   1.1790   12.927   1.3340 0.2308235 1.780353 
1 1 1   27   11   42 f   10.037   1.0952   1.0756   0.2120   1.1763   0.2890   0.9584   0.3118   10.666   1.3549   9.4078   1.7211 1.257798 2.190423 
1 1 1   27   11   43 o   10.075   0.9864   1.0613   0.1977   1.1569   0.2756   0.9599   0.2837   10.569   1.3036   9.5799   1.4808 0.9893169 1.972849 
1 1 1   27   11   44 o   14.995   0.5996   2.2880   0.1796   2.2522   0.2478   2.3277   0.2608   14.876   0.8328   15.114   0.8628 -0.2378521 1.199179 
1 1 1   27   11   45 o   16.179   0.5294   2.6606   0.1709   2.6338   0.2330   2.6919   0.2513   16.099   0.7236   16.258   0.7728 -0.1584682 1.058741 
1 1 1   27   11   46 f   5.8731   1.3013   0.3846   0.1702   0.3180   0.2283   0.4678   0.2553   5.3853   1.8012   6.3608   1.8786 -0.9754572 2.602589 
1 1 1   27   11   47 o   5.5825   1.1646   0.3451   0.1503   0.1666   0.2112   0.5282   0.2140   4.3735   1.6929   6.7915   1.5998 -2.417967 2.329227 
1 1 1   27   11   48 o   4.9560   1.1789   0.2740   0.1393   0.3216   0.1972   0.2265   0.1969   5.2780   1.6700   4.6341   1.6643 0.6439362 2.357713 
1 1 1   27   11   49 o   10.433   0.6270   1.1374   0.1297   1.1409   0.1727   1.1328   0.1964   10.482   0.8237   10.384   0.9456 0.9828186E-01 1.254050 
1 1 1   27   11   50 o   3.5057   1.0197   0.0618   0.1186  -0.0168   0.1646   0.1466   0.1711   3.0569   1.3543   3.9544   1.5249 -0.8974478 2.039474 
1 1 1   27   11   51 o   6.9497   0.8785   0.5578   0.1163   0.4523   0.1742   0.6428   0.1563   6.1700   1.4368   7.7294   1.0113 -1.559407 1.757040 
1 1 1   27   11   52 o   3.5701   0.9744   0.1242   0.0984   0.1476   0.1447   0.1040   0.1343   3.7431   1.4138   3.3971   1.3411 0.3460588 1.948716 
1 1 1   27   11   53 o   4.0476   0.9366   0.2002   0.0876   0.2161   0.1215   0.1829   0.1265   4.1951   1.3084   3.9002   1.3404 0.2949002 1.873144 
1 1 1   27   11   54 o   4.2658   0.8204   0.2140   0.0704   0.1902   0.0895   0.2525   0.1139   4.0010   1.0893   4.5305   1.2271 -0.5295463 1.640861 
1 1 1   27   11   55 o   2.5862   0.8023   0.0066   0.0796   0.0335   0.1182  -0.0156   0.1076   2.7674   1.1882   2.4050   1.0783 0.3624415 1.604518 
1 1 1   27   11   56 o   6.1975   0.5364   0.4245   0.0640   0.3269   0.0956   0.5037   0.0861   5.4626   0.8747   6.9324   0.6211 -1.469794 1.072810 
1 1 1   27   11   57 o   4.2716   0.7569   0.2158   0.0646   0.2257   0.0912   0.2058   0.0916   4.3813   1.0520   4.1619   1.0885 0.2193789 1.513791 
1 1 1   27   11   58 o   4.3263   0.6191   0.2157   0.0506   0.1802   0.0826   0.2370   0.0640   3.9168   1.0378   4.7359   0.6752 -0.8191054 1.238119 
1 1 1   27   11   59 o   4.4883   0.6203   0.2263   0.0537   0.2226   0.0750   0.2302   0.0769   4.4517   0.8732   4.5248   0.8811 -0.7314014E-01 1.240507 
1 1 1   27   11   60 o   4.5978   0.5340   0.2295   0.0478   0.2514   0.0675   0.2076   0.0677   4.8698   0.6930   4.3257   0.8126 0.5441689 1.067935 
1 1 1   27   11   61 o   2.2898   0.6520   0.0298   0.0474  -0.0030   0.0665   0.0635   0.0674   1.9952   0.8742   2.5845   0.9675 -0.5892881 1.303911 
1 1 1   27   11   62 o   1.9991   0.5918  -0.0081   0.0439  -0.0683   0.0611   0.0558   0.0630   1.5284   0.7286   2.4699   0.9327 -0.9415194 1.183539 
1 1 1   27   11   63 o   1.9106   0.5774   0.0029   0.0399  -0.0186   0.0558   0.0252   0.0570   1.7219   0.7742   2.0992   0.8569 -0.3773466 1.154874 
1 1 1   27   12    0 o  123.453   0.8994  152.592   3.1398  152.592   3.1398  152.592   3.1398  123.453   1.2720  123.453   1.2720 0.000000 0.000000 
1 1 1   27   12    1 o   60.497   0.9359   36.663   1.1320   36.384   1.5784   36.959   1.6244   60.262   1.3096   60.733   1.3373 -0.4715424 1.871796 
1 1 1   27   12    2 o   47.769   0.9934   22.833   0.9479   21.324   1.3143   24.469   1.3685   46.125   1.4247   49.413   1.3848 -3.287983 1.986796 
1 1 1   27   12    3 o   94.743   0.8004   89.896   1.5166   90.434   2.1390   89.353   2.1506   95.029   1.1255   94.457   1.1384 0.5713043 1.600810 
1 1 1   27   12    4 o   56.794   0.9130   32.309   1.0369   31.341   1.4548   33.307   1.4781   55.930   1.3006   57.658   1.2818 -1.728584 1.826064 
1 1 1   27   12    5 o   44.710   1.0923   20.144   0.9667   20.806   1.2905   19.297   1.4591   45.561   1.4163   43.859   1.6634 1.702343 2.184667 
1 1 1   27   12    6 o   56.612   0.9473   32.118   1.0725   31.876   1.5218   32.356   1.5117   56.399   1.3491   56.824   1.3302 -0.4241867 1.894593 
1 1 1   27   12    7 o   72.079   0.8440   52.054   1.2155   51.742   1.7552   52.342   1.6850   71.869   1.2211   72.290   1.1654 -0.4215698 1.688013 
1 1 1   27   12    8 o   26.330   1.5791   6.9860   0.8281   6.2140   1.1639   7.7776   1.1785   24.846   2.3422   27.814   2.1186 -2.967211 3.158226 
1 1 1   27   12    9 o   23.379   1.7330   5.5232   0.8022   6.5268   1.1497   4.5707   1.1199   25.468   2.2571   21.289   2.6303 4.179121 3.465943 
1 1 1   27   12   10 o   58.461   0.8836   34.256   1.0324   35.762   1.4625   32.759   1.4576   59.745   1.2239   57.177   1.2746 2.568169 1.767102 
1 1 1   27   12   11 o   43.075   1.0126   18.597   0.8721   19.029   1.2475   18.184   1.2197   43.564   1.4318   42.586   1.4321 0.9782906 2.025109 
1 1 1   27   12   12 o   38.634   1.0855   15.021   0.8321   15.384   1.1169   14.568   1.2475   39.168   1.4258   38.099   1.6372 1.069431 2.171020 
1 1 1   27   12   13 o   55.281   0.8483   30.615   0.9372   30.417   1.2988   30.830   1.3536   55.096   1.1787   55.466   1.2202 -0.3694572 1.696506 
1 1 1   27   12   14 o   49.821   0.8546   24.887   0.8511   25.270   1.1894   24.485   1.2184   50.216   1.1843   49.425   1.2325 0.7905121 1.709270 
1 1 1   27   12   15 o   44.873   0.8939   20.185   0.8015   20.131   1.1100   20.243   1.1586   44.812   1.2385   44.933   1.2893 -0.1204262 1.787785 
1 1 1   27   12   16 o   42.117   0.9154   17.757   0.7704   16.977   1.0638   18.618   1.1171   41.146   1.2928   43.089   1.2963 -1.943268 1.830748 
1 1 1   27   12   17 o   47.917   0.8324   23.011   0.7970   22.918   1.1029   23.112   1.1532   47.819   1.1532   48.016   1.2008 -0.1972656 1.664892 
1 1 1   27   12   18 o   13.865   2.2777   2.0394   0.6167   2.0805   0.8207   1.9861   0.9346   14.046   3.0085   13.684   3.4206 0.3618059 4.555337 
1 1 1   27   12   19 o   29.774   1.1168   8.8704   0.6637   8.2322   0.9063   9.6081   0.9745   28.624   1.5832   30.924   1.5756 -2.300327 2.233567 
1 1 1   27   12   20 o   85.480   0.6979   73.076   1.1901   71.372   1.6184   75.082   1.7561   84.402   0.9588   86.558   1.0144 -2.155914 1.395817 
1 1 1   27   12   21 o   41.069   0.8500   16.908   0.6957   16.762   0.9433   17.082   1.0302   40.880   1.1537   41.257   1.2485 -0.3770866 1.699979 
1 1 1   27   12   22 o   41.694   0.8009   17.399   0.6668   16.747   0.9124   18.146   0.9769   40.860   1.1165   42.529   1.1486 -1.668804 1.601769 
1 1 1   27   12   23 o   10.644   2.2866   1.1786   0.5318   1.3054   0.7213   1.0276   0.7873   11.118   3.1183   10.169   3.3451 0.9489584 4.573126 
1 1 1   27   12   24 o   34.801   0.8498   12.212   0.5887   12.871   0.8095   11.471   0.8578   35.810   1.1303   33.791   1.2692 2.019787 1.699549 
1 1 1   27   12   25 o   72.721   0.6175   52.990   0.8970   52.701   1.2364   53.311   1.3034   72.516   0.8525   72.926   0.8937 -0.4100647 1.235069 
1 1 1   27   12   26 o   33.630   0.7971   11.387   0.5344   11.848   0.7365   10.876   0.7766   34.356   1.0719   32.904   1.1801 1.452511 1.594253 
1 1 1   27   12   27 o   10.833   2.0305   1.2638   0.4515   1.4682   0.6144   1.0238   0.6657   11.739   2.6755   9.9263   3.0552 1.813037 4.061048 
1 1 1   27   12   28 o   17.630   1.2616   3.1442   0.4437   3.0712   0.6033   3.2303   0.6547   17.414   1.7324   17.845   1.8344 -0.4317379 2.523148 
1 1 1   27   12   29 o   30.047   0.7709   9.0738   0.4619   9.0050   0.6287   9.1545   0.6810   29.930   1.0503   30.165   1.1288 -0.2352314 1.541831 
1 1 1   27   12   30 o   7.8318   1.9826   0.5455   0.3931   0.4529   0.5279   0.6609   0.5890   7.3465   2.7158   8.3171   2.8893 -0.9706430 3.965254 
1 1 1   27   12   31 o   9.1122   1.8967   0.8527   0.3822   0.5404   0.5246   1.2062   0.5580   7.6571   2.7200   10.567   2.6442 -2.910280 3.793449 
1 1 1   27   12   32 o   22.657   0.8453   5.1890   0.3823   5.3157   0.5288   5.0502   0.5534   22.955   1.1519   22.359   1.2376 0.5955238 1.690687 
1 1 1   27   12   33 o   20.589   0.9205   4.2872   0.3772   3.7423   0.5226   4.8799   0.5451   19.213   1.3602   21.965   1.2408 -2.751724 1.841074 
1 1 1   27   12   34 o   20.027   0.9382   4.0848   0.3724   4.2008   0.4989   3.9389   0.5597   20.370   1.2245   19.683   1.4217 0.6868954 1.876386 
1 1 1   27   12   35 o   7.1160   1.7854   0.4777   0.3206   0.3910   0.4589   0.5603   0.4481   6.7723   2.5263   7.4598   2.5236 -0.6874294 3.570792 
1 1 1   27   12   36 o   5.7081   1.6107  -0.0084   0.3244  -0.5785   0.4696   0.5124   0.4487   4.2000   2.0063   7.2161   2.5204 -3.016105 3.221442 
1 1 1   27   12   37 o   8.4344   1.7016   0.7906   0.3112   1.0009   0.4234   0.5436   0.4589   9.5328   2.2538   7.3360   2.5500 2.196779 3.403219 
1 1 1   27   12   38 o   13.421   1.0334   1.8514   0.2769   2.0120   0.3996   1.7029   0.3841   13.989   1.4281   12.853   1.4941 1.136084 2.066878 
1 1 1   27   12   39 o   6.7993   1.5336   0.4949   0.2342   0.5189   0.3074   0.4616   0.3617   6.9152   2.0656   6.6834   2.2673 0.2318087 3.067175 
1 1 1   27   12   40 o   16.435   0.6726   2.7516   0.2183   2.7946   0.2884   2.6939   0.3342   16.607   0.8683   16.263   1.0275 0.3443623 1.345287 
1 1 1   27   12   41 o   8.7412   1.1758   0.8340   0.1985   0.9380   0.2674   0.7064   0.2963   9.5006   1.4071   7.9818   1.8841 1.518749 2.351533 
1 1 1   27   12   42 o   14.265   0.6564   2.0750   0.1869   2.0723   0.2560   2.0781   0.2734   14.264   0.8975   14.266   0.9581 -0.1790047E-02 1.312801 
1 1 1   27   12   43 o   9.2519   0.9656   0.9090   0.1729   0.7517   0.2380   1.0846   0.2514   8.3071   1.4865   10.197   1.2330 -1.889536 1.931288 
1 1 1   27   12   44 o   11.185   0.7380   1.2996   0.1645   1.3775   0.2288   1.2162   0.2368   11.552   0.9903   10.818   1.0943 0.7347984 1.475919 
1 1 1   27   12   45 o   5.9587   1.2517   0.4079   0.1599   0.4049   0.2269   0.4108   0.2254   5.9377   1.7752   5.9797   1.7652 -0.4199266E-01 2.503440 
1 1 1   27   12   46 o   12.387   0.6144   1.5810   0.1511   1.5428   0.2012   1.6305   0.2289   12.237   0.8223   12.536   0.9131 -0.2998962 1.228791 
1 1 1   27   12   47 o   7.1688   1.0443   0.5853   0.1447   0.5281   0.1993   0.6491   0.2104   6.7700   1.5109   7.5677   1.4421 -0.7976842 2.088638 
1 1 1   27   12   48 f   3.8679   1.1143   0.1070   0.1354   0.0947   0.1821   0.1223   0.2024   3.7394   1.5299   3.9964   1.6206 -0.2569809 2.228629 
1 1 1   27   12   49 o   3.2780   1.0013   0.0254   0.1196   0.0261   0.1617   0.0245   0.1778   3.2195   1.3861   3.3364   1.4453 -0.1169086 2.002524 
1 1 1   27   12   50 o   3.0962   0.9384   0.0233   0.1053  -0.0275   0.1460   0.0784   0.1520   2.8052   1.2570   3.3872   1.3937 -0.5820174 1.876810 
1 1 1   27   12   51 o   8.1803   0.5179   0.7045   0.0846   0.7174   0.1172   0.6905   0.1223   8.2715   0.7082   8.0891   0.7559 0.1823807 1.035831 
1 1 1   27   12   52 o   7.2281   0.5694   0.5626   0.0823   0.5610   0.1180   0.5641   0.1147   7.2095   0.8187   7.2468   0.7915 -0.3736877E-01 1.138730 
1 1 1   27   12   53 o   3.9238   0.8379   0.1861   0.0732   0.1382   0.1041   0.2330   0.1030   3.4552   1.2130   4.3924   1.1563 -0.9372540 1.675852 
1 1 1   27   12   54 o   2.5412   0.7565   0.0226   0.0684   0.0734   0.0937  -0.0354   0.1001   2.8551   1.1224   2.2272   1.0144 0.6279435 1.512906 
1 1 1   27   12   55 o   4.8901   0.5807   0.2430   0.0536   0.1895   0.0660   0.3467   0.0919   4.1198   0.8306   5.6604   0.8117 -1.540582 1.161357 
1 1 1   27   12   56 o   4.3527   0.6508   0.2145   0.0529   0.2075   0.0918   0.2179   0.0646   4.1792   1.0881   4.5263   0.7141 -0.3471365 1.301549 
1 1 1   27   12   57 o   3.5421   0.6797   0.1385   0.0465   0.1281   0.0557   0.1626   0.0846   3.3736   0.8301   3.7107   1.0765 -0.3370817 1.359426 
1 1 1   27   12   58 o   4.1419   0.6108   0.1954   0.0487   0.1675   0.0770   0.2141   0.0630   3.7924   1.0005   4.4913   0.7008 -0.6989090 1.221532 
1 1 1   27   12   59 o   3.5493   0.6802   0.1454   0.0498   0.1255   0.0705   0.1653   0.0705   3.3033   0.9897   3.7952   0.9334 -0.4919157 1.360418 
1 1 1   27   12   60 o   2.7153   0.6813   0.0766   0.0465   0.0686   0.0672   0.0840   0.0644   2.6367   0.9698   2.7939   0.9571 -0.1571178 1.362503 
1 1 1   27   12   61 o   2.3458   0.6224   0.0392   0.0430  -0.0085   0.0608   0.0871   0.0609   1.8728   0.8272   2.8188   0.9303 -0.9460205 1.244893 
1 1 1   27   12   62 o   2.6542   0.6027   0.0751   0.0376   0.1021   0.0527   0.0473   0.0536   3.0141   0.8426   2.2942   0.8620 0.7198467 1.205419 
1 1 1   27   13    0 o   12.365   3.5984   2.1702   1.2395   2.1702   1.2395   2.1702   1.2395   12.365   5.0889   12.365   5.0889 0.000000 0.000000 
1 1 1   27   13    1 o   53.563   0.9921   28.598   1.0545   27.500   1.3950   30.061   1.6105   52.378   1.3317   54.748   1.4709 -2.369808 1.984144 
1 1 1   27   13    2 o  120.437   0.8913  145.391   2.1442  144.841   3.1106  145.888   2.9596  120.214   1.2938  120.661   1.2264 -0.4478149 1.782695 
1 1 1   27   13    3 o   37.256   1.1745   13.943   0.8744   13.520   1.2481   14.352   1.2255   36.696   1.7006   37.816   1.6203 -1.119095 2.348899 
1 1 1   27   13    4 o   14.240   2.4882   2.1317   0.7166   1.5401   0.9963   2.7658   1.0314   12.254   3.7308   16.225   3.2932 -3.971073 4.976360 
1 1 1   27   13    5 o   89.930   0.7493   80.972   1.3458   81.581   1.9583   80.427   1.8526   90.247   1.0850   89.613   1.0337 0.6341019 1.498541 
1 1 1   27   13    6 o   36.546   1.0819   13.417   0.7898   12.929   1.1313   13.882   1.1032   35.892   1.5759   37.199   1.4828 -1.306637 2.163854 
1 1 1   27   13    7 o   43.028   0.9131   18.563   0.7857   18.708   1.1026   18.413   1.1198   43.200   1.2761   42.857   1.3064 0.3439789 1.826275 
1 1 1   27   13    8 o   11.602   2.6232   1.3501   0.6866   1.3270   0.9764   1.3726   0.9656   11.539   3.7232   11.666   3.6963 -0.1273708 5.246396 
1 1 1   27   13    9 o   89.845   0.7175   80.812   1.2868   80.221   1.7622   81.487   1.8835   89.498   0.9845   90.193   1.0441 -0.6948395 1.435093 
1 1 1   27   13   10 f   70.356   0.7756   49.597   1.0913   50.028   1.5442   49.167   1.5424   70.662   1.0927   70.051   1.1009 0.6111374 1.551115 
1 1 1   27   13   11 o   49.234   0.8181   24.294   0.8055   24.707   1.1417   23.884   1.1368   49.651   1.1497   48.816   1.1643 0.8349266 1.636289 
1 1 1   27   13   12 o   12.686   2.5767   1.6846   0.6852   1.7017   0.9162   1.6628   1.0321   12.712   3.4962   12.660   3.7859 0.5161572E-01 5.153341 
1 1 1   27   13   13 o   56.647   0.7534   32.131   0.8532   33.277   1.2242   31.048   1.1898   57.629   1.0621   55.665   1.0687 1.964203 1.506740 
1 1 1   27   13   14 o   19.621   1.6338   3.9299   0.6280   3.0056   0.8823   4.8790   0.8940   17.235   2.5596   22.007   2.0312 -4.771536 3.267621 
1 1 1   27   13   15 o   11.556   2.4054   1.3886   0.5937   1.3181   0.8401   1.4591   0.8393   11.307   3.4226   11.805   3.3809 -0.4980955 4.810877 
1 1 1   27   13   16 o   51.053   0.7539   26.117   0.7696   25.387   1.0794   26.871   1.0976   50.327   1.0724   51.778   1.0599 -1.451279 1.507826 
1 1 1   27   13   17 o   57.806   0.7022   33.490   0.8117   33.318   1.1575   33.658   1.1385   57.658   1.0038   57.954   0.9822 -0.2959862 1.404413 
1 1 1   27   13   18 o   11.310   2.3500   1.3143   0.5855   1.7691   0.8320   0.8682   0.8241   12.893   3.2303   9.7269   3.4139 3.166208 4.699914 
1 1 1   27   13   19 o   25.170   1.2241   6.3699   0.6154   6.1314   0.8440   6.6407   0.8992   24.670   1.7106   25.669   1.7515 -0.9995785 2.448240 
1 1 1   27   13   20 o   45.464   0.7533   20.753   0.6842   21.224   0.9516   20.250   0.9844   46.002   1.0343   44.926   1.0955 1.075924 1.506653 
1 1 1   27   13   21 o   10.097   2.3301   1.0174   0.5397   0.9545   0.7390   1.0892   0.7899   9.8159   3.2410   10.379   3.3487 -0.5628023 4.660226 
1 1 1   27   13   22 o   23.115   1.1566   5.3628   0.5334   5.0390   0.7248   5.7455   0.7880   22.359   1.6208   23.872   1.6504 -1.512602 2.313174 
1 1 1   27   13   23 o   37.019   0.7804   13.735   0.5767   13.418   0.7881   14.101   0.8462   36.563   1.0777   37.475   1.1290 -0.9114418 1.560844 
1 1 1   27   13   24 o   48.667   0.6608   23.732   0.6420   23.365   0.8785   24.154   0.9405   48.267   0.9101   49.068   0.9584 -0.8007469 1.321634 
1 1 1   27   13   25 o   12.557   1.8621   1.6461   0.4624   1.2440   0.6356   2.0981   0.6738   10.786   2.8880   14.327   2.3516 -3.541276 3.724270 
1 1 1   27   13   26 o   39.224   0.6887   15.406   0.5386   14.925   0.7283   15.986   0.8000   38.555   0.9445   39.892   1.0027 -1.337021 1.377491 
1 1 1   27   13   27 o   30.085   0.7768   9.1338   0.4653   9.4761   0.6364   8.7407   0.6820   30.702   1.0365   29.467   1.1573 1.234539 1.553571 
1 1 1   27   13   28 o   29.111   0.7609   8.5271   0.4421   8.5299   0.6065   8.5239   0.6459   29.122   1.0412   29.100   1.1098 0.2161026E-01 1.521777 
1 1 1   27   13   29 o   38.654   0.6165   15.001   0.4761   14.825   0.6571   15.195   0.6908   38.419   0.8552   38.889   0.8881 -0.4703598 1.232920 
1 1 1   27   13   30 o   18.843   0.9700   3.6037   0.3638   3.6844   0.4946   3.5087   0.5371   19.086   1.2958   18.600   1.4438 0.4859390 1.940014 
1 1 1   27   13   31 o   34.666   0.5864   12.073   0.4056   11.981   0.5540   12.180   0.5956   34.530   0.8022   34.803   0.8557 -0.2739639 1.172892 
1 1 1   27   13   32 o   8.2920   1.6791   0.7377   0.3165   1.0730   0.4285   0.3353   0.4694   9.9752   2.2065   6.6088   2.5316 3.366404 3.358213 
1 1 1   27   13   33 o   16.880   0.9567   2.9061   0.3219   3.0846   0.4478   2.7152   0.4631   17.432   1.2845   16.328   1.4181 1.103760 1.913349 
1 1 1   27   13   34 o   13.892   1.1193   1.9328   0.3048   1.7575   0.3876   2.2170   0.4935   13.109   1.4782   14.676   1.6812 -1.566772 2.238685 
1 1 1   27   13   35 o   7.7098   1.8443   0.5831   0.3385   0.8321   0.5269   0.4082   0.4416   8.6979   2.7265   6.7217   2.4842 1.976205 3.688514 
1 1 1   27   13   36 o   15.021   1.0667   2.4056   0.3068   2.6936   0.3977   1.9821   0.4822   16.248   1.2237   13.795   1.7476 2.452722 2.133440 
1 1 1   27   13   37 o   10.909   1.2624   1.2641   0.2685   1.2856   0.3661   1.2390   0.3949   11.116   1.6466   10.702   1.9139 0.4135656 2.524733 
1 1 1   27   13   38 o   21.677   0.7734   4.9819   0.3135   5.4147   0.3914   4.2069   0.5238   23.129   0.8462   20.225   1.2949 2.904427 1.546869 
1 1 1   27   13   39 o   15.462   0.8593   2.5077   0.2562   2.6785   0.3292   2.2453   0.4080   16.207   1.0156   14.716   1.3863 1.490722 1.718537 
1 1 1   27   13   40 o   3.6303   1.1963  -0.2366   0.2121  -0.2580   0.3050  -0.2165   0.2952   3.6153   1.6926   3.6454   1.6912 -0.3007936E-01 2.392643 
1 1 1   27   13   41 o   11.589   0.8206   1.4045   0.1875   1.4978   0.2509   1.2865   0.2822   12.068   1.0397   11.110   1.2700 0.9584150 1.641284 
1 1 1   27   13   42 o   12.209   0.7615   1.5631   0.1830   1.8366   0.2555   1.2754   0.2621   13.363   0.9561   11.054   1.1856 2.309174 1.523081 
1 1 1   27   13   43 o   8.3781   1.0846   0.7749   0.1766   0.8190   0.2406   0.7234   0.2600   8.7623   1.3732   7.9939   1.6793 0.7683711 2.169273 
1 1 1   27   13   44 o   7.7701   1.1373   0.6863   0.1709   0.6565   0.2372   0.7185   0.2464   7.5871   1.6117   7.9532   1.6050 -0.3661098 2.274550 
1 1 1   27   13   45 f   6.9409   1.1248   0.5674   0.1539   0.6709   0.2103   0.4481   0.2258   7.7369   1.4117   6.1450   1.7514 1.591901 2.249528 
1 1 1   27   13   46 o   14.043   0.5381   2.0800   0.1473   2.3307   0.1962   1.7565   0.2229   15.092   0.6501   12.993   0.8577 2.099085 1.076208 
1 1 1   27   13   47 o   10.663   0.6165   1.1878   0.1269   1.1805   0.1599   1.2004   0.2086   10.681   0.7484   10.644   0.9799 0.3711319E-01 1.233004 
1 1 1   27   13   48 o   6.4254   0.9188   0.4724   0.1131   0.4645   0.1497   0.4828   0.1728   6.4151   1.2109   6.4356   1.3821 -0.2047777E-01 1.837531 
1 1 1   27   13   49 o   8.0161   0.6321   0.6960   0.0993   0.7568   0.1323   0.6176   0.1502   8.4836   0.7799   7.5486   0.9949 0.9349732 1.264134 
1 1 1   27   13   50 o   4.8192   0.9030   0.2809   0.0882   0.2794   0.1194   0.2827   0.1309   4.8311   1.2315   4.8073   1.3212 0.2379179E-01 1.806091 
1 1 1   27   13   51 o   8.3661   0.4830   0.7412   0.0807   0.7624   0.1131   0.7192   0.1153   8.5000   0.6651   8.2322   0.7005 0.2678146 0.9659629 
1 1 1   27   13   52 o   3.3385   0.8691   0.1234   0.0765   0.1297   0.1077   0.1169   0.1086   3.3903   1.2296   3.2866   1.2285 0.1036642 1.738168 
1 1 1   27   13   53 o   3.4918   0.8127   0.1431   0.0657   0.1438   0.0909   0.1423   0.0949   3.4989   1.1369   3.4848   1.1617 0.1407838E-01 1.625462 
1 1 1   27   13   54 o   2.5554   0.7387   0.0348   0.0617  -0.0072   0.0847   0.0825   0.0902   2.2005   0.9735   2.9103   1.1114 -0.7097938 1.477478 
1 1 1   27   13   55 o   2.3326   0.6990   0.0116   0.0576  -0.0259   0.0780   0.0566   0.0854   2.0052   0.9077   2.6600   1.0634 -0.6547546 1.398092 
1 1 1   27   13   56 o   2.2535   0.6604   0.0147   0.0529   0.0635   0.0686  -0.0566   0.0830   2.5932   0.9749   1.9137   0.8912 0.6794819 1.320898 
1 1 1   27   13   57 o   2.2829   0.6846   0.0152   0.0556  -0.0199   0.0826   0.0442   0.0752   2.0987   0.9428   2.4670   0.9929 -0.3683624 1.369159 
1 1 1   27   13   58 o   3.6241   0.6649   0.1520   0.0506   0.0982   0.0720   0.2042   0.0710   2.9834   1.0118   4.2648   0.8629 -1.281407 1.329763 
1 1 1   27   13   59 o   2.1193   0.6428   0.0057   0.0497   0.0311   0.0693  -0.0211   0.0714   2.2962   0.9426   1.9424   0.8743 0.3537806 1.285633 
1 1 1   27   13   60 o   2.8196   0.6294   0.0836   0.0429   0.1307   0.0604   0.0360   0.0608   3.3913   0.8827   2.2478   0.8976 1.143533 1.258882 
1 1 1   27   13   61 o   3.0150   0.6009   0.1019   0.0397   0.0616   0.0570   0.1399   0.0554   2.4903   0.8957   3.5396   0.8012 -1.049368 1.201752 
1 1 1   27   14    0 o   99.846   0.7810   99.831   2.2049   99.831   2.2049   99.831   2.2049   99.846   1.1045   99.846   1.1045 0.000000 0.000000 
1 1 1   27   14    1 o   61.789   0.7841   38.287   0.9666   37.823   1.4127   38.696   1.3254   61.432   1.1498   62.146   1.0663 -0.7144890 1.568185 
1 1 1   27   14    2 o   56.577   0.7883   32.019   0.8905   33.046   1.3049   31.124   1.2183   57.422   1.1363   55.732   1.0930 1.690388 1.576622 
1 1 1   27   14    3 o   30.400   1.2431   9.2711   0.7541   10.192   1.0916   8.4306   1.0430   31.845   1.7139   28.955   1.8010 2.889292 2.486196 
1 1 1   27   14    4 o   54.998   0.8184   30.290   0.8998   31.177   1.2981   29.470   1.2483   55.771   1.1638   54.224   1.1511 1.547264 1.636885 
1 1 1   27   14    5 o   74.487   0.7780   55.676   1.1532   54.804   1.7112   56.402   1.5610   73.944   1.1571   75.031   1.0402 -1.086914 1.555915 
1 1 1   27   14    6 o   83.172   0.7823   69.334   1.2907   69.390   1.7193   69.262   1.9537   83.222   1.0329   83.123   1.1752 0.9989166E-01 1.564621 
1 1 1   27   14    7 o   15.088   2.1235   2.3660   0.6285   1.9917   0.8853   2.7464   0.8925   13.712   3.2697   16.464   2.7103 -2.752397 4.247006 
1 1 1   27   14    8 o   8.6823   2.4155   0.4543   0.6153   0.5080   0.8575   0.3975   0.8833   8.7812   3.4083   8.5835   3.4237 0.1976938 4.830939 
1 1 1   27   14    9 o   54.941   0.7349   30.246   0.8071   30.226   1.1227   30.267   1.1609   54.924   1.0220   54.958   1.0562 -0.3353882E-01 1.469752 
1 1 1   27   14   10 o   42.051   0.8376   17.735   0.7042   17.938   0.9877   17.526   1.0043   42.297   1.1676   41.805   1.2012 0.4917450 1.675183 
1 1 1   27   14   11 o   24.932   1.2279   6.2682   0.6106   6.7602   0.8597   5.7676   0.8673   25.928   1.6579   23.936   1.8117 1.992134 2.455827 
1 1 1   27   14   12 o   24.435   1.2758   5.9444   0.6182   5.5189   0.8131   6.5275   0.9519   23.416   1.7361   25.453   1.8698 -2.036938 2.551536 
1 1 1   27   14   13 o   20.332   1.4493   4.1906   0.5868   4.5244   0.8177   3.8362   0.8426   21.181   1.9302   19.482   2.1624 1.698334 2.898588 
1 1 1   27   14   14 o   51.301   0.7083   26.353   0.7262   25.570   1.0057   27.205   1.0499   50.506   0.9956   52.095   1.0076 -1.588127 1.416538 
1 1 1   27   14   15 o   43.000   0.7422   18.537   0.6382   18.268   0.8926   18.818   0.9128   42.682   1.0456   43.317   1.0537 -0.6358261 1.484420 
1 1 1   27   14   16 f   22.136   1.2528   4.9296   0.5533   4.4693   0.7640   5.4375   0.8024   21.047   1.8150   23.224   1.7275 -2.177660 2.505684 
1 1 1   27   14   17 o   30.986   0.9134   9.6394   0.5658   9.2254   0.7885   10.079   0.8123   30.300   1.3011   31.673   1.2823 -1.372356 1.826797 
1 1 1   27   14   18 o   26.111   1.0391   6.8614   0.5423   6.5445   0.7621   7.1864   0.7719   25.498   1.4945   26.725   1.4442 -1.226995 2.078277 
1 1 1   27   14   19 o   20.469   1.2559   4.2406   0.5120   3.7850   0.7223   4.7006   0.7258   19.351   1.8663   21.587   1.6810 -2.235571 2.511745 
1 1 1   27   14   20 o   43.961   0.6801   19.375   0.5978   18.882   0.8357   19.892   0.8555   43.389   0.9630   44.533   0.9605 -1.144859 1.360165 
1 1 1   27   14   21 o   30.591   0.8334   9.4059   0.5098   9.5736   0.7194   9.2366   0.7225   30.867   1.1653   30.315   1.1917 0.5514584 1.666704 
1 1 1   27   14   22 o   25.307   0.9439   6.4146   0.4764   5.8544   0.6478   7.0743   0.7029   24.109   1.3435   26.505   1.3261 -2.395630 1.887709 
1 1 1   27   14   23 o   37.763   0.7486   14.400   0.5586   13.866   0.8503   14.805   0.7408   37.128   1.1451   38.398   0.9647 -1.269917 1.497243 
1 1 1   27   14   24 o   43.040   0.6213   18.577   0.5345   17.883   0.7440   19.318   0.7685   42.209   0.8813   43.870   0.8759 -1.661175 1.242512 
1 1 1   27   14   25 f   28.325   0.7708   8.0679   0.4364   7.7163   0.6098   8.4372   0.6249   27.691   1.1011   28.959   1.0789 -1.268267 1.541561 
1 1 1   27   14   26 o   12.239   1.6190   1.5628   0.3863   1.2904   0.5299   1.8718   0.5644   10.964   2.4750   13.515   2.0879 -2.551091 3.238051 
1 1 1   27   14   27 o   29.662   0.6906   8.8489   0.4090   8.8051   0.5619   8.8983   0.5965   29.588   0.9496   29.735   1.0030 -0.1463814 1.381216 
1 1 1   27   14   28 o   10.588   1.6569   1.2033   0.3425   1.0163   0.4739   1.4078   0.4957   9.6919   2.4439   11.484   2.2379 -1.791941 3.313753 
1 1 1   27   14   29 o   23.362   0.7659   5.5128   0.3572   5.6022   0.4932   5.4141   0.5180   23.569   1.0463   23.155   1.1186 0.4132023 1.531708 
1 1 1   27   14   30 o   16.450   1.0130   2.7509   0.3322   2.4618   0.4619   3.0608   0.4782   15.545   1.4856   17.356   1.3776 -1.810771 2.026011 
1 1 1   27   14   31 o   35.064   0.5555   12.342   0.3872   12.152   0.5181   12.582   0.5829   34.769   0.7451   35.359   0.8242 -0.5895538 1.111034 
1 1 1   27   14   32 o   18.829   0.8298   3.6191   0.3093   3.7769   0.4147   3.4213   0.4643   19.317   1.0734   18.342   1.2656 0.9747696 1.659540 
1 1 1   27   14   33 o   9.6246   1.5299   1.0305   0.2882   1.2041   0.3930   0.8285   0.4240   10.589   1.9271   8.6604   2.3768 1.928443 3.059860 
1 1 1   27   14   34 o   11.998   1.2928   1.4687   0.3056   1.7215   0.4861   1.3035   0.3930   12.811   1.8971   11.185   1.7566 1.625781 2.585513 
1 1 1   27   14   35 o   5.9069   1.5479   0.3081   0.2405   0.2863   0.3161   0.3380   0.3704   5.6833   2.1014   6.1305   2.2733 -0.4471912 3.095763 
1 1 1   27   14   36 o   21.142   0.5992   4.5401   0.2509   4.6526   0.3349   4.3961   0.3788   21.461   0.7802   20.823   0.9096 0.6375866 1.198312 
1 1 1   27   14   37 o   14.206   0.8998   2.0952   0.2511   2.1729   0.3297   1.9878   0.3874   14.566   1.1318   13.846   1.3992 0.7203817 1.799605 
1 1 1   27   14   38 o   15.410   0.7263   2.4226   0.2236   2.5735   0.3240   2.2854   0.3090   15.869   1.0210   14.951   1.0332 0.9184494 1.452548 
1 1 1   27   14   39 o   17.125   0.6438   2.9944   0.2202   3.0091   0.3040   2.9781   0.3194   17.180   0.8848   17.071   0.9355 0.1080475 1.287659 
1 1 1   27   14   40 o   6.2185   1.4803   0.4307   0.2180   0.4265   0.3076   0.4349   0.3091   6.1949   2.0909   6.2422   2.0961 -0.4733896E-01 2.960661 
1 1 1   27   14   41 o   12.349   0.8356   1.5975   0.2063   1.5679   0.2926   1.6267   0.2910   12.229   1.1964   12.470   1.1669 -0.2412367 1.671257 
1 1 1   27   14   42 o   18.602   0.5067   3.5170   0.1858   3.6069   0.2899   3.4543   0.2420   18.774   0.7720   18.431   0.6566 0.3432789 1.013466 
1 1 1   27   14   43 o   11.799   0.6033   1.4331   0.1418   1.3833   0.1906   1.4947   0.2120   11.584   0.8228   12.015   0.8824 -0.4306307 1.206538 
1 1 1   27   14   44 f   5.4905   1.1592   0.3530   0.1372   0.3245   0.1927   0.3823   0.1955   5.2796   1.6474   5.7013   1.6312 -0.4216909 2.318327 
1 1 1   27   14   45 o   16.216   0.3973   2.6720   0.1280   2.6263   0.1706   2.7308   0.1935   16.073   0.5307   16.358   0.5914 -0.2845001 0.7945925 
1 1 1   27   14   46 o   3.6843   1.0363   0.0903   0.1182   0.0037   0.1604   0.1931   0.1748   3.1078   1.3596   4.2608   1.5645 -1.153008 2.072666 
1 1 1   27   14   47 o   8.1047   0.7606   0.7566   0.1120   0.8993   0.1465   0.5557   0.1738   9.2649   0.7905   6.9444   1.2996 2.320492 1.521134 
1 1 1   27   14   48 o   6.7299   0.7407   0.5096   0.0957   0.5746   0.1312   0.4359   0.1398   7.3124   0.8970   6.1474   1.1790 1.164964 1.481402 
1 1 1   27   14   49 o   5.9386   0.7936   0.4008   0.0918   0.3209   0.1224   0.5031   0.1386   5.1759   1.2044   6.7013   1.0338 -1.525476 1.587237 
1 1 1   27   14   50 o   2.8326   0.8501   0.0436   0.0838   0.0332   0.1159   0.0550   0.1213   2.7470   1.1778   2.9181   1.2261 -0.1711335 1.700163 
1 1 1   27   14   51 o   3.3276   0.8705   0.1210   0.0777   0.0920   0.1122   0.1478   0.1079   3.1077   1.2262   3.5474   1.2359 -0.4396579 1.741025 
1 1 1   27   14   52 o   7.1659   0.4515   0.5396   0.0647   0.5383   0.0913   0.5409   0.0917   7.1576   0.6378   7.1742   0.6392 -0.1660395E-01 0.9029983 
1 1 1   27   14   53 o   2.6603   0.7640   0.0520   0.0637   0.0505   0.0898   0.0535   0.0904   2.6460   1.0770   2.6746   1.0838 -0.2864361E-01 1.527928 
1 1 1   27   14   54 o   7.5969   0.2577   0.5390   0.0357   0.4784   0.0417   0.7066   0.0693   6.8776   0.3031   8.3162   0.4168 -1.438618 0.5153999 
1 1 1   27   14   55 o   3.0136   0.7098   0.1005   0.0510   0.1238   0.0707   0.0752   0.0736   3.2817   0.9932   2.7455   1.0144 0.5361528 1.419634 
1 1 1   27   14   56 o   5.1653   0.3344   0.2527   0.0288   0.2367   0.0323   0.3150   0.0637   4.8321   0.3339   5.4985   0.5795 -0.6663928 0.6688130 
1 1 1   27   14   57 f   3.2107   0.7390   0.1153   0.0548   0.1439   0.0814   0.0915   0.0741   3.5056   1.0661   2.9158   1.0237 0.5897827 1.478014 
1 1 1   27   14   58 o   2.5982   0.7004   0.0609   0.0512   0.0419   0.0747   0.0778   0.0703   2.4427   0.9870   2.7538   0.9941 -0.3110120 1.400866 
1 1 1   27   14   59 o   1.9360   0.6074  -0.0304   0.0506  -0.1025   0.0756   0.0281   0.0681   1.6143   0.7793   2.2578   0.9318 -0.6435136 1.214743 
1 1 1   27   15    0 o   63.585   0.6853   40.500   1.2318   40.500   1.2318   40.500   1.2318   63.585   0.9691   63.585   0.9691 0.000000 0.000000 
1 1 1   27   15    1 o   56.833   0.7045   32.369   0.8007   32.433   1.1350   32.306   1.1299   56.888   0.9976   56.777   0.9950 0.1112518 1.408964 
1 1 1   27   15    2 o   67.964   0.6706   46.261   0.9113   47.259   1.3060   45.314   1.2722   68.677   0.9509   67.250   0.9458 1.427223 1.341171 
1 1 1   27   15    3 o   50.213   0.8151   25.341   0.8108   24.885   1.2289   25.692   1.0789   49.802   1.2338   50.624   1.0656 -0.8223267 1.630245 
1 1 1   27   15    4 o   25.719   1.3091   6.6963   0.6676   6.4014   0.9990   6.9342   0.8975   25.190   1.9829   26.247   1.7097 -1.056864 2.618212 
1 1 1   27   15    5 o   20.307   1.5522   4.1925   0.6261   3.6725   0.8924   4.6964   0.8785   19.044   2.3431   21.569   2.0365 -2.524483 3.104400 
1 1 1   27   15    6 o   25.612   1.2436   6.6276   0.6340   6.8498   0.8646   6.3690   0.9324   26.088   1.6571   25.136   1.8548 0.9526501 2.487172 
1 1 1   27   15    7 o   51.974   0.8009   27.062   0.8311   26.540   1.1374   27.660   1.2173   51.441   1.1055   52.507   1.1592 -1.066162 1.601804 
1 1 1   27   15    8 o   33.749   1.0266   11.453   0.6927   11.713   0.9761   11.190   0.9832   34.138   1.4297   33.361   1.4736 0.7772331 2.053159 
1 1 1   27   15    9 f   30.174   1.0902   9.1915   0.6556   8.4481   0.9378   9.9020   0.9168   28.968   1.6187   31.381   1.4607 -2.413324 2.180334 
1 1 1   27   15   10 o   12.213   2.2368   1.5846   0.5530   1.3908   0.7719   1.7889   0.7927   11.470   3.2287   12.957   3.0965 -1.486303 4.473584 
1 1 1   27   15   11 o   19.056   1.4619   3.7115   0.5495   4.3711   0.7727   3.0364   0.7817   20.808   1.8567   17.304   2.2586 3.504614 2.923823 
1 1 1   27   15   12 o   50.863   0.7191   25.846   0.7251   25.214   0.9585   26.691   1.1088   50.148   0.9557   51.578   1.0749 -1.430202 1.438284 
1 1 1   27   15   13 o   68.516   0.6161   47.018   0.8434   46.383   1.1640   47.719   1.2237   68.032   0.8555   68.999   0.8867 -0.9671326 1.232124 
1 1 1   27   15   14 o   10.602   2.1051   1.1657   0.4992   1.7442   0.6954   0.5506   0.7170   12.816   2.7909   8.3892   3.1524 4.426430 4.210290 
1 1 1   27   15   15 o   16.738   1.4964   2.8466   0.4998   2.9634   0.6941   2.7207   0.7203   17.105   2.0290   16.372   2.2000 0.7336502 2.992796 
1 1 1   27   15   16 o   32.589   0.8009   10.643   0.5214   10.206   0.7167   11.135   0.7600   31.881   1.1241   33.298   1.1413 -1.417404 1.601880 
1 1 1   27   15   17 o   12.070   1.9477   1.5489   0.4604   1.4205   0.6362   1.6900   0.6671   11.537   2.7848   12.603   2.7239 -1.065352 3.895493 
1 1 1   27   15   18 o   19.052   1.2005   3.6781   0.4563   3.8305   0.6322   3.5124   0.6591   19.473   1.6234   18.630   1.7690 0.8435726 2.400999 
1 1 1   27   15   19 o   13.044   1.7331   1.8160   0.4360   2.2645   0.6072   1.3386   0.6265   14.918   2.0352   11.169   2.8057 3.748386 3.466126 
1 1 1   27   15   20 o   25.927   0.8772   6.7780   0.4543   7.0184   0.6352   6.5262   0.6501   26.404   1.2028   25.451   1.2771 0.9535542 1.754321 
1 1 1   27   15   21 o   56.320   0.5521   31.820   0.6216   32.046   0.8689   31.584   0.8897   56.527   0.7686   56.112   0.7928 0.4146118 1.104157 
1 1 1   27   15   22 o   25.253   0.8185   6.4190   0.4124   6.3814   0.5632   6.4624   0.6055   25.179   1.1185   25.327   1.1953 -0.1476021 1.637013 
1 1 1   27   15   23 o   24.401   0.8259   6.0224   0.4009   6.7148   0.5660   5.3251   0.5680   25.825   1.0958   22.977   1.2360 2.848175 1.651833 
1 1 1   27   15   24 o   23.089   0.8290   5.3723   0.3822   5.2970   0.5240   5.4580   0.5587   22.921   1.1431   23.257   1.2011 -0.3358555 1.658052 
1 1 1   27   15   25 o   34.388   0.6496   11.875   0.4449   11.696   0.6001   12.095   0.6628   34.107   0.8798   34.668   0.9560 -0.5604935 1.299169 
1 1 1   27   15   26 o   29.021   0.6582   8.4805   0.3818   8.5832   0.5332   8.3724   0.5470   29.205   0.9129   28.837   0.9485 0.3681221 1.316415 
1 1 1   27   15   27 f   20.397   0.8310   4.2030   0.3385   4.1329   0.4642   4.2826   0.4945   20.221   1.1479   20.573   1.2018 -0.3522949 1.661954 
1 1 1   27   15   28 o   18.567   0.9014   3.4967   0.3347   3.4829   0.4697   3.5109   0.4770   18.531   1.2672   18.602   1.2822 -0.7126808E-01 1.802783 
1 1 1   27   15   29 o   19.651   0.8338   3.9067   0.3272   3.7789   0.4488   4.0518   0.4782   19.312   1.1619   19.990   1.1961 -0.6774693 1.667554 
1 1 1   27   15   30 o   14.512   1.0533   2.1557   0.3052   1.9918   0.4248   2.3307   0.4388   13.934   1.5245   15.090   1.4540 -1.156048 2.106652 
1 1 1   27   15   31 o   8.1955   1.6756   0.7343   0.2869   0.7168   0.3740   0.7593   0.4473   8.0813   2.2387   8.3096   2.4938 -0.2283106 3.351283 
1 1 1   27   15   32 o   20.239   0.6852   4.1134   0.2754   3.8612   0.3648   4.4480   0.4202   19.532   0.9337   20.945   1.0030 -1.412540 1.370345 
1 1 1   27   15   33 o   5.1736   1.5347   0.0853   0.2680   0.0531   0.3710   0.1204   0.3875   5.0114   2.1267   5.3359   2.2134 -0.3245049 3.069490 
1 1 1   27   15   34 o   17.383   0.7042   3.0723   0.2442   3.0678   0.3340   3.0774   0.3581   17.380   0.9609   17.387   1.0298 -0.7423401E-02 1.408463 
1 1 1   27   15   35 o   6.2190   1.4320   0.3163   0.2247   0.0407   0.2915   0.7200   0.3528   4.4403   1.8847   7.9978   2.1564 -3.557475 2.863950 
1 1 1   27   15   36 o   6.1111   1.4893   0.3903   0.2252   0.4832   0.2899   0.2489   0.3578   6.6168   2.0119   5.6053   2.1963 1.011561 2.978504 
1 1 1   27   15   37 o   8.0362   1.2976   0.7179   0.2032   0.6667   0.2727   0.7819   0.3047   7.7253   1.7975   8.3471   1.8719 -0.6217623 2.595133 
1 1 1   27   15   38 o   14.769   0.6737   2.2300   0.1986   2.0556   0.2713   2.4312   0.2914   14.148   0.9588   15.391   0.9466 -1.243641 1.347332 
1 1 1   27   15   39 o   10.968   0.8445   1.2634   0.1845   1.3799   0.2598   1.1448   0.2621   11.506   1.1288   10.430   1.2564 1.076379 1.689001 
1 1 1   27   15   40 o   16.348   0.5512   2.7286   0.1799   2.6365   0.2466   2.8334   0.2632   16.059   0.7677   16.637   0.7911 -0.5776691 1.102329 
1 1 1   27   15   41 f   6.7134   1.2125   0.5267   0.1634   0.5218   0.2276   0.5319   0.2346   6.6888   1.6976   6.7380   1.7318 -0.4914999E-01 2.425084 
1 1 1   27   15   42 o   4.3962   1.2120   0.1418   0.1633  -0.0087   0.2282   0.2995   0.2337   3.6343   1.6042   5.1581   1.8171 -1.523847 2.423922 
1 1 1   27   15   43 o   4.1469   1.1190   0.1056   0.1492   0.3133   0.2042  -0.1325   0.2186   5.1709   1.7036   3.1229   1.4513 2.048018 2.237955 
1 1 1   27   15   44 o   11.090   0.5776   1.2701   0.1275   1.4034   0.1922   1.1653   0.1704   11.599   0.8284   10.581   0.8051 1.017220 1.155150 
1 1 1   27   15   45 o   9.3183   0.5776   0.9081   0.1075   0.8501   0.1492   0.9708   0.1550   9.0031   0.8289   9.6336   0.8047 -0.6305466 1.155218 
1 1 1   27   15   46 o   3.7237   0.9904   0.1422   0.1007   0.1189   0.1431   0.1652   0.1418   3.5620   1.3903   3.8853   1.4108 -0.3232656 1.980736 
1 1 1   27   15   47 o   10.324   0.4269   1.1236   0.0862   1.2213   0.1143   0.9948   0.1313   10.898   0.5246   9.7494   0.6736 1.148749 0.8537354 
1 1 1   27   15   48 o   4.6106   0.8752   0.2633   0.0826   0.2802   0.1114   0.2426   0.1231   4.8213   1.1659   4.4000   1.3056 0.4213114 1.750425 
1 1 1   27   15   49 o   4.4046   0.8745   0.2329   0.0792   0.1994   0.1025   0.2827   0.1249   4.0508   1.1884   4.7583   1.2833 -0.7075043 1.749024 
1 1 1   27   15   50 o   2.5240   0.7638   0.0237   0.0686   0.0283   0.0942   0.0184   0.1002   2.5271   1.0719   2.5210   1.0883 0.6075382E-02 1.527504 
1 1 1   27   15   51 o   2.8726   0.7648   0.0754   0.0632   0.1234   0.0866   0.0208   0.0923   3.2859   1.1096   2.4592   1.0527 0.8266954 1.529519 
1 1 1   27   15   52 o   7.1583   0.3563   0.5287   0.0507   0.5290   0.0678   0.5283   0.0762   7.1741   0.4726   7.1424   0.5334 0.3162766E-01 0.7126971 
1 1 1   27   15   53 o   2.7608   0.7307   0.0747   0.0544   0.0740   0.0776   0.0754   0.0762   2.7583   1.0370   2.7633   1.0297 -0.4978418E-02 1.461398 
1 1 1   27   15   54 o   3.5099   0.6349   0.1387   0.0481   0.0698   0.0669   0.2124   0.0692   2.6474   0.9683   4.3723   0.8213 -1.724919 1.269721 
1 1 1   27   15   55 o   3.9013   0.5740   0.1733   0.0433   0.1984   0.0565   0.1378   0.0673   4.3414   0.6507   3.4612   0.9456 0.8802426 1.147900 
1 1 1   27   15   56 o   2.0743   0.6232   0.0127   0.0447   0.0138   0.0586   0.0112   0.0691   2.0165   0.8499   2.1321   0.9115 -0.1156099 1.246321 
1 1 1   27   15   57 o   2.5451   0.6287   0.0627   0.0387   0.0475   0.0489   0.0879   0.0631   2.2541   0.8276   2.8360   0.9467 -0.5818851 1.257451 
1 1 1   27   15   58 o   2.0939   0.6196   0.0165   0.0440  -0.0014   0.0629   0.0336   0.0615   1.9553   0.8534   2.2325   0.8984 -0.2771819 1.239130 
1 1 1   27   16    0 o   35.246   0.8375   12.490   0.8329   12.490   0.8329   12.490   0.8329   35.246   1.1844   35.246   1.1844 0.000000 0.000000 
1 1 1   27   16    1 o   31.105   0.9271   9.7269   0.5754   10.616   0.8213   8.8700   0.8064   32.507   1.2633   29.704   1.3574 2.803373 1.854299 
1 1 1   27   16    2 o   19.979   1.3454   4.0330   0.5371   4.2769   0.7660   3.7971   0.7533   20.578   1.8612   19.381   1.9434 1.197107 2.690847 
1 1 1   27   16    3 o   19.778   1.3847   3.9598   0.5469   3.8532   0.7889   4.0584   0.7588   19.514   2.0213   20.041   1.8932 -0.5272198 2.769413 
1 1 1   27   16    4 o   49.042   0.7236   24.085   0.7073   24.592   1.0490   23.663   0.9578   49.508   1.0594   48.576   0.9859 0.9325562 1.447195 
1 1 1   27   16    5 o   41.396   0.7546   17.194   0.6247   17.417   0.8858   16.972   0.8812   41.664   1.0630   41.128   1.0712 0.5364914 1.509145 
1 1 1   27   16    6 o   29.870   0.9862   8.9857   0.5872   8.0913   0.8256   9.9015   0.8354   28.355   1.4557   31.384   1.3310 -3.028046 1.972456 
1 1 1   27   16    7 o   44.394   0.8155   19.777   0.7165   19.714   0.9464   19.861   1.0966   44.324   1.0676   44.463   1.2331 -0.1390724 1.631051 
1 1 1   27   16    8 o   19.448   1.4169   3.8314   0.5507   3.7037   0.7835   3.9560   0.7743   19.122   2.0486   19.773   1.9579 -0.6515141 2.833723 
1 1 1   27   16    9 o   41.745   0.7831   17.507   0.6525   17.272   0.9503   17.717   0.8975   41.474   1.1456   42.016   1.0680 -0.5414352 1.566265 
1 1 1   27   16   10 o   43.586   0.7625   19.082   0.6642   18.288   0.9420   19.866   0.9367   42.681   1.1036   44.491   1.0527 -1.810566 1.525091 
1 1 1   27   16   11 o   23.845   1.1740   5.7457   0.5590   5.4142   0.7937   6.0720   0.7874   23.154   1.7140   24.535   1.6047 -1.381105 2.347992 
1 1 1   27   16   12 f   28.538   1.0585   8.1622   0.6006   7.8053   0.8002   8.6228   0.9090   27.836   1.4373   29.239   1.5544 -1.403460 2.117051 
1 1 1   27   16   13 o   18.081   1.4266   3.3658   0.5084   2.9135   0.7497   3.7508   0.6917   16.912   2.2164   19.249   1.7966 -2.337427 2.853115 
1 1 1   27   16   14 o   23.565   1.0178   5.6076   0.4790   5.8320   0.6699   5.3727   0.6853   24.054   1.3925   23.075   1.4849 0.9789352 2.035672 
1 1 1   27   16   15 o   11.901   1.8882   1.5157   0.4382   1.5204   0.6046   1.5106   0.6360   11.931   2.6059   11.872   2.7333 0.5895042E-01 3.776485 
1 1 1   27   16   16 o   32.155   0.7531   10.403   0.4835   10.566   0.6678   10.224   0.7009   32.425   1.0297   31.885   1.0992 0.5406322 1.506123 
1 1 1   27   16   17 o   26.167   0.8443   6.8879   0.4416   6.7002   0.6112   7.0929   0.6387   25.796   1.1846   26.538   1.2034 -0.7423344 1.688638 
1 1 1   27   16   18 o   26.186   0.8323   6.9256   0.4344   7.2068   0.5982   6.6118   0.6319   26.759   1.1177   25.613   1.2335 1.146437 1.664580 
1 1 1   27   16   19 o   19.470   1.0292   3.8422   0.3999   4.0113   0.5569   3.6622   0.5747   19.922   1.3978   19.018   1.5109 0.9035263 2.058347 
1 1 1   27   16   20 o   36.788   0.6115   13.597   0.4496   14.246   0.6381   12.957   0.6337   37.664   0.8471   35.913   0.8823 1.750530 1.223082 
1 1 1   27   16   21 o   22.746   0.8403   5.2147   0.3820   4.9901   0.5301   5.4575   0.5510   22.236   1.1920   23.256   1.1847 -1.019491 1.680639 
1 1 1   27   16   22 o   22.526   0.8220   5.1155   0.3699   4.9678   0.5097   5.2799   0.5378   22.185   1.1487   22.867   1.1759 -0.6811695 1.643907 
1 1 1   27   16   23 o   17.662   0.9837   3.1597   0.3470   3.0554   0.4765   3.2777   0.5064   17.355   1.3728   17.969   1.4092 -0.6134701 1.967354 
1 1 1   27   16   24 o   35.504   0.5591   12.684   0.3963   13.518   0.5601   11.848   0.5608   36.680   0.7635   34.328   0.8169 2.352169 1.118165 
1 1 1   27   16   25 o   40.537   0.5012   16.471   0.4055   16.016   0.5527   17.001   0.5968   39.937   0.6920   41.138   0.7253 -1.200993 1.002440 
1 1 1   27   16   26 o   8.3300   1.7183   0.7242   0.3091   0.5143   0.4142   0.9882   0.4644   7.1625   2.4262   9.4975   2.4339 -2.334991 3.436593 
1 1 1   27   16   27 o   24.058   0.6594   5.8208   0.3150   5.6771   0.4187   6.0081   0.4781   23.729   0.8822   24.387   0.9802 -0.6584663 1.318766 
1 1 1   27   16   28 o   16.087   0.8865   2.6211   0.2834   2.5065   0.3765   2.7707   0.4304   15.697   1.1992   16.477   1.3059 -0.7804976 1.772997 
1 1 1   27   16   29 o   8.3491   1.5280   0.7795   0.2607   0.9250   0.3523   0.6032   0.3877   9.2221   1.9680   7.4762   2.3379 1.745888 3.055966 
1 1 1   27   16   30 o   13.871   0.9509   1.9886   0.2615   2.1280   0.3559   1.8250   0.3855   14.432   1.2329   13.311   1.4479 1.120333 1.901740 
1 1 1   27   16   31 f   13.104   1.0159   1.7736   0.2637   1.7795   0.3502   1.7658   0.4007   13.159   1.3306   13.050   1.5354 0.1088533 2.031759 
1 1 1   27   16   32 f   7.6611   1.5136   0.6428   0.2463   0.4626   0.3379   0.8471   0.3598   6.6069   2.1915   8.7153   2.0885 -2.108423 3.027231 
1 1 1   27   16   33 o   10.467   1.1864   1.1746   0.2401   1.2183   0.3222   1.1201   0.3600   10.809   1.4905   10.124   1.8463 0.6844511 2.372834 
1 1 1   27   16   34 o   7.1528   1.4405   0.5642   0.2176   0.4487   0.2948   0.7023   0.3223   6.4127   2.0436   7.8930   2.0306 -1.480314 2.880911 
1 1 1   27   16   35 o   16.122   0.6444   2.6611   0.2063   2.7254   0.2777   2.5820   0.3081   16.362   0.8487   15.883   0.9700 0.4792328 1.288825 
1 1 1   27   16   36 o   2.9852   1.0214  -0.3877   0.1872  -0.3668   0.2565  -0.4116   0.2740   2.9579   1.4293   3.0126   1.4596 -0.5471778E-01 2.042814 
1 1 1   27   16   37 o   4.9986   1.3033   0.2400   0.1712   0.2109   0.2292   0.2767   0.2574   4.7649   1.7840   5.2322   1.9005 -0.4672961 2.606642 
1 1 1   27   16   38 o   8.6021   1.0611   0.8505   0.1697   0.9906   0.2210   0.6488   0.2651   9.7200   1.1367   7.4842   1.7921 2.235777 2.122192 
1 1 1   27   16   39 o   8.5000   0.8870   0.7667   0.1502   0.7132   0.2023   0.8325   0.2244   8.1792   1.2366   8.8208   1.2719 -0.6415977 1.773980 
1 1 1   27   16   40 o   9.0029   0.8576   0.9167   0.1407   1.1878   0.1926   0.6065   0.2060   10.688   0.9010   7.3178   1.4594 3.370222 1.715162 
1 1 1   27   16   41 o   5.4616   1.1233   0.3471   0.1296   0.3133   0.1740   0.3894   0.1943   5.1889   1.5549   5.7342   1.6216 -0.5453391 2.246632 
1 1 1   27   16   42 o   3.8880   1.1071   0.1189   0.1322   0.1264   0.1913   0.1121   0.1828   3.9500   1.5862   3.8260   1.5449 0.1239383 2.214223 
1 1 1   27   16   43 o   4.5704   1.0828   0.2380   0.1183   0.1789   0.1649   0.3008   0.1700   4.1213   1.5187   5.0196   1.5437 -0.8982487 2.165546 
1 1 1   27   16   44 f   12.372   0.4776   1.5895   0.1179   1.6499   0.1637   1.5244   0.1700   12.634   0.6480   12.110   0.7019 0.5242529 0.9552746 
1 1 1   27   16   45 o   7.8539   0.7087   0.6761   0.1113   0.6593   0.1556   0.6937   0.1592   7.7532   1.0036   7.9546   1.0009 -0.2014499 1.417353 
1 1 1   27   16   46 o   5.5579   0.8490   0.3693   0.0917   0.3766   0.1317   0.3625   0.1277   5.6062   1.2087   5.5096   1.1927 0.9663677E-01 1.698084 
1 1 1   27   16   47 o   12.480   0.3821   1.6079   0.0928   1.6420   0.1501   1.5868   0.1180   12.537   0.5987   12.423   0.4750 0.1138401 0.7642196 
1 1 1   27   16   48 o   4.5437   0.8356   0.2510   0.0766   0.2535   0.1040   0.2480   0.1131   4.5968   1.1365   4.4907   1.2254 0.1061978 1.671246 
1 1 1   27   16   49 f   2.2931   0.7410  -0.0412   0.0748  -0.0620   0.0976  -0.0117   0.1162   2.0763   0.9668   2.5099   1.1232 -0.4335961 1.482009 
1 1 1   27   16   50 o   5.3833   0.5514   0.3126   0.0592   0.3280   0.0820   0.2958   0.0854   5.5411   0.7401   5.2254   0.8175 0.3157010 1.102723 
1 1 1   27   16   51 o   2.6582   0.7215   0.0532   0.0568   0.0036   0.0782   0.1087   0.0827   2.1910   0.9539   3.1255   1.0828 -0.9345617 1.443057 
1 1 1   27   16   52 o   2.1888   0.6642   0.0110   0.0522   0.0142   0.0714   0.0073   0.0763   2.1841   0.9303   2.1936   0.9484 -0.9438276E-02 1.328492 
1 1 1   27   16   53 o   3.0195   0.6702   0.1025   0.0465   0.1304   0.0635   0.0703   0.0684   3.3771   0.9163   2.6619   0.9783 0.7152059 1.340426 
1 1 1   27   16   54 o   3.6634   0.5994   0.1514   0.0431   0.1582   0.0605   0.1443   0.0614   3.7572   0.8275   3.5695   0.8673 0.1877348 1.198744 
1 1 1   27   16   55 f   3.1159   0.6015   0.1083   0.0392   0.0820   0.0541   0.1373   0.0568   2.7346   0.8758   3.4972   0.8247 -0.7625735 1.203029 
1 1 1   27   16   56 o   3.4070   0.6372   0.1326   0.0441   0.1276   0.0642   0.1370   0.0606   3.3391   0.9285   3.4750   0.8729 -0.1358376 1.274394 
1 1 1   27   16   57 o   2.3642   0.6363   0.0492   0.0417   0.0519   0.0591   0.0464   0.0590   2.3956   0.9037   2.3327   0.8961 0.6284237E-01 1.272688 
1 1 1   27   17    0 o   28.295   0.9247   8.0820   0.7367   8.0820   0.7367   8.0820   0.7367   28.295   1.3077   28.295   1.3077 0.000000 0.000000 
1 1 1   27   17    1 o   27.713   0.9234   7.7279   0.5115   7.7379   0.7363   7.7186   0.7111   27.727   1.3278   27.699   1.2836 0.2874565E-01 1.846834 
1 1 1   27   17    2 o   20.969   1.1688   4.4374   0.4899   4.6214   0.7044   4.2650   0.6819   21.390   1.6465   20.547   1.6593 0.8427925 2.337560 
1 1 1   27   17    3 o   36.828   0.7588   13.629   0.5586   13.356   0.7987   13.890   0.7815   36.464   1.0952   37.192   1.0507 -0.7281265 1.517672 
1 1 1   27   17    4 o   39.229   0.7141   15.448   0.5602   15.323   0.7871   15.577   0.7975   39.069   1.0074   39.390   1.0123 -0.3209381 1.428158 
1 1 1   27   17    5 f   7.3095   2.0390   0.2204   0.4666   0.6522   0.6633  -0.2025   0.6564   8.5277   3.0556   6.0913   2.7007 2.436387 4.078013 
1 1 1   27   17    6 o   34.874   0.7819   12.243   0.5436   12.518   0.7448   11.931   0.7952   35.301   1.0549   34.448   1.1543 0.8526459 1.563709 
1 1 1   27   17    7 o   20.171   1.1924   4.1140   0.4808   4.0204   0.6665   4.2155   0.6942   19.935   1.6717   20.408   1.7008 -0.4736328 2.384811 
1 1 1   27   17    8 o   39.556   0.7452   15.721   0.5823   15.713   0.7661   15.731   0.8962   39.559   0.9683   39.552   1.1330 0.7556915E-02 1.490389 
1 1 1   27   17    9 o   26.630   0.9599   7.1429   0.5107   7.3136   0.7423   6.9894   0.7037   26.928   1.3783   26.331   1.3363 0.5969715 1.919739 
1 1 1   27   17   10 o   36.273   0.7528   13.228   0.5455   12.420   0.7656   14.060   0.7774   35.144   1.0893   37.403   1.0393 -2.258553 1.505517 
1 1 1   27   17   11 o   15.298   1.5178   2.3994   0.4627   2.1903   0.6586   2.6032   0.6503   14.621   2.2522   15.975   2.0353 -1.353799 3.035587 
1 1 1   27   17   12 o   36.193   0.7507   13.118   0.5406   12.666   0.7233   13.690   0.8136   35.497   1.0189   36.888   1.1028 -1.390797 1.501410 
1 1 1   27   17   13 o   16.975   1.3783   2.9377   0.4677   2.9478   0.6731   2.9284   0.6502   16.997   1.9801   16.952   1.9179 0.4560280E-01 2.756679 
1 1 1   27   17   14 o   8.9556   2.0677   0.7833   0.4483   0.3893   0.6402   1.1622   0.6279   7.5244   2.9399   10.387   2.9082 -2.862458 4.135326 
1 1 1   27   17   15 o   9.4030   2.0553   0.9268   0.4311   1.1153   0.6055   0.7329   0.6140   10.173   2.8583   8.6336   2.9542 1.538963 4.110587 
1 1 1   27   17   16 o   16.629   1.2563   2.8201   0.4176   2.7632   0.5973   2.8745   0.5840   16.458   1.8146   16.800   1.7380 -0.3420486 2.512641 
1 1 1   27   17   17 o   7.2092   1.8509   0.4096   0.3661   0.7270   0.5089   0.0690   0.5272   8.3823   2.6863   6.0361   2.5469 2.346172 3.701745 
1 1 1   27   17   18 o   32.080   0.6370   10.360   0.4082   10.669   0.5704   10.035   0.5845   32.576   0.8755   31.583   0.9253 0.9930496 1.273905 
1 1 1   27   17   19 o   17.650   1.0043   3.1860   0.3517   3.5474   0.4889   2.7987   0.5062   18.715   1.3062   16.586   1.5259 2.129822 2.008674 
1 1 1   27   17   20 o   17.892   0.9598   3.2397   0.3426   3.1379   0.4652   3.3602   0.5064   17.593   1.3222   18.192   1.3917 -0.5989799 1.919685 
1 1 1   27   17   21 o   11.670   1.4146   1.4223   0.3178   1.0859   0.4323   1.8177   0.4688   10.031   2.2143   13.310   1.7610 -3.278522 2.829170 
1 1 1   27   17   22 o   24.631   0.6894   6.1255   0.3392   6.3065   0.4727   5.9333   0.4871   25.013   0.9448   24.249   1.0043 0.7638302 1.378891 
1 1 1   27   17   23 o   20.020   0.8380   4.0462   0.3349   3.7632   0.4572   4.3739   0.4919   19.268   1.1864   20.773   1.1839 -1.505381 1.676062 
1 1 1   27   17   24 o   8.8032   1.6638   0.8479   0.2979   0.8265   0.4049   0.8733   0.4398   8.6908   2.2951   8.9156   2.4093 -0.2248735 3.327512 
1 1 1   27   17   25 o   22.614   0.6966   5.1786   0.3146   5.2997   0.4370   5.0482   0.4533   22.897   0.9544   22.331   1.0150 0.5655479 1.393251 
1 1 1   27   17   26 o   12.399   1.1056   1.5854   0.2734   1.5706   0.3719   1.6028   0.4032   12.350   1.5055   12.448   1.6195 -0.9791374E-01 2.211188 
1 1 1   27   17   27 o   16.085   0.8921   2.5997   0.2839   2.1375   0.3769   3.2058   0.4315   14.448   1.3042   17.721   1.2176 -3.272810 1.784169 
1 1 1   27   17   28 o   13.157   1.0259   1.7694   0.2685   1.6277   0.3577   1.9525   0.4064   12.567   1.4230   13.748   1.4782 -1.180715 2.051869 
1 1 1   27   17   29 o   26.860   0.5185   7.2555   0.2775   7.0148   0.3743   7.5492   0.4136   26.375   0.7096   27.346   0.7562 -0.9707794 1.037024 
1 1 1   27   17   30 o   23.877   0.5424   5.7508   0.2575   5.6538   0.3451   5.8727   0.3869   23.662   0.7292   24.091   0.8031 -0.4288254 1.084754 
1 1 1   27   17   31 o   12.949   0.8200   1.7111   0.2114   1.6121   0.2833   1.8355   0.3176   12.538   1.1299   13.360   1.1887 -0.8227530 1.639999 
1 1 1   27   17   32 o   9.4462   1.2456   0.9807   0.2233   0.9152   0.3560   1.0233   0.2868   9.0076   2.0253   9.8848   1.4505 -0.8771410 2.491195 
1 1 1   27   17   33 o   14.686   0.6420   2.2068   0.1875   2.2358   0.2534   2.1717   0.2788   14.810   0.8556   14.562   0.9573 0.2485132 1.283906 
1 1 1   27   17   34 o   4.7617   1.2884   0.1908   0.1745   0.2609   0.2388   0.1105   0.2557   5.1071   1.8330   4.4163   1.8111 0.6907992 2.576803 
1 1 1   27   17   35 o   14.202   0.6759   2.1005   0.1896   2.2711   0.2563   1.8944   0.2817   14.885   0.8611   13.518   1.0421 1.366737 1.351786 
1 1 1   27   17   36 f   6.4603   1.1616   0.4787   0.1504   0.5046   0.2033   0.4474   0.2235   6.6878   1.5489   6.2327   1.7316 0.4550667 2.323256 
1 1 1   27   17   37 o   4.5958   1.1915   0.2082   0.1435   0.1723   0.1943   0.2514   0.2128   4.3208   1.6364   4.8708   1.7322 -0.5500469 2.382921 
1 1 1   27   17   38 o   4.5134   1.1750   0.2064   0.1415   0.2542   0.1877   0.1435   0.2154   4.7969   1.6335   4.2299   1.6895 0.5670314 2.350039 
1 1 1   27   17   39 o   5.3919   1.0864   0.3403   0.1294   0.4590   0.1789   0.2101   0.1873   6.3169   1.4464   4.4668   1.6214 1.850060 2.172774 
1 1 1   27   17   40 o   10.760   0.5597   1.2025   0.1198   1.2085   0.1618   1.1952   0.1783   10.810   0.7483   10.709   0.8324 0.1013231 1.119326 
1 1 1   27   17   41 o   8.8855   0.6578   0.8399   0.1161   0.9179   0.1613   0.7561   0.1673   9.3499   0.8628   8.4211   0.9931 0.9288378 1.315550 
1 1 1   27   17   42 o   5.4077   0.9555   0.3364   0.1043   0.2463   0.1386   0.4539   0.1584   4.5675   1.3920   6.2479   1.3094 -1.680402 1.911053 
1 1 1   27   17   43 o   5.7379   0.8707   0.3957   0.0983   0.4783   0.1311   0.2896   0.1485   6.6230   0.9896   4.8528   1.4328 1.770184 1.741317 
1 1 1   27   17   44 o   4.5517   0.9859   0.2606   0.0982   0.2707   0.1323   0.2483   0.1464   4.6684   1.3442   4.4350   1.4425 0.2334952 1.971752 
1 1 1   27   17   45 o   6.8993   0.6740   0.5290   0.0929   0.4941   0.1287   0.5669   0.1342   6.6515   0.9676   7.1470   0.9385 -0.4955525 1.347972 
1 1 1   27   17   46 o   13.944   0.3696   1.9878   0.1025   2.2653   0.1548   1.7711   0.1368   14.801   0.5229   13.087   0.5226 1.713643 0.7392511 
1 1 1   27   17   47 o   5.2533   0.8215   0.3305   0.0838   0.3250   0.1130   0.3372   0.1248   5.2391   1.1125   5.2675   1.2091 -0.2842617E-01 1.643038 
1 1 1   27   17   48 o   2.2727   0.7272  -0.0285   0.0708  -0.0405   0.0947  -0.0134   0.1064   2.1408   0.9790   2.4046   1.0754 -0.2637167 1.454306 
1 1 1   27   17   49 o   2.3566   0.7320   0.0022   0.0658   0.0040   0.0865  -0.0004   0.1012   2.2908   1.0003   2.4224   1.0689 -0.1315217 1.463933 
1 1 1   27   17   50 o   4.6420   0.5939   0.2372   0.0537   0.2041   0.0744   0.2732   0.0777   4.2407   0.9040   5.0433   0.7704 -0.8025723 1.187765 
1 1 1   27   17   51 o   2.2734   0.6785   0.0207   0.0529   0.0243   0.0733   0.0168   0.0764   2.2847   0.9562   2.2622   0.9628 0.2247381E-01 1.356947 
1 1 1   27   17   52 o   2.1382   0.6510   0.0028   0.0512   0.0335   0.0742  -0.0252   0.0707   2.3679   0.9739   1.9086   0.8641 0.4592602 1.301990 
1 1 1   27   17   53 o   2.3646   0.6492   0.0376   0.0467  -0.0054   0.0662   0.0802   0.0659   1.9735   0.8681   2.7558   0.9655 -0.7823188 1.298402 
1 1 1   27   17   54 o   2.0937   0.6097   0.0229   0.0412   0.0209   0.0570   0.0249   0.0595   2.0597   0.8514   2.1276   0.8731 -0.6790924E-01 1.219454 
1 1 1   27   17   55 o   2.7927   0.5923   0.0854   0.0361   0.0671   0.0497   0.1059   0.0526   2.5156   0.8401   3.0698   0.8353 -0.5541642 1.184682 
1 1 1   27   18    0 o   4.6910   2.0978   0.1301   0.5815   0.1301   0.5815   0.1301   0.5815   4.6910   2.9668   4.6910   2.9668 0.000000 0.000000 
1 1 1   27   18    1 o   49.253   0.5882   24.343   0.5794   24.489   0.8258   24.201   0.8131   49.398   0.8359   49.108   0.8278 0.2901764 1.176435 
1 1 1   27   18    2 o   22.646   1.0020   5.1864   0.4515   5.1342   0.6719   5.2293   0.6095   22.530   1.4912   22.763   1.3389 -0.2328205 2.004072 
1 1 1   27   18    3 f   16.432   1.3019   2.7606   0.4235   3.2378   0.6030   2.2962   0.5948   17.862   1.6879   15.001   1.9826 2.861595 2.603789 
1 1 1   27   18    4 o   36.846   0.6614   13.637   0.4873   13.499   0.6845   13.778   0.6940   36.658   0.9337   37.033   0.9370 -0.3753967 1.322753 
1 1 1   27   18    5 o   13.076   1.7293   1.8162   0.4355   1.8345   0.6163   1.7980   0.6154   13.145   2.4358   13.006   2.4553 0.1382751 3.458550 
1 1 1   27   18    6 o   7.0924   1.9353   0.3176   0.4051   0.5891   0.5608   0.0214   0.5857   7.9592   2.8138   6.2256   2.6579 1.733645 3.870671 
1 1 1   27   18    7 o   24.182   0.8864   5.8707   0.4267   5.1353   0.5839   6.7142   0.6253   22.557   1.2942   25.807   1.2115 -3.250204 1.772754 
1 1 1   27   18    8 o   42.321   0.5963   17.975   0.5045   17.738   0.7005   18.231   0.7272   42.033   0.8332   42.609   0.8534 -0.5753479 1.192697 
1 1 1   27   18    9 o   10.414   1.8853   1.1885   0.4094   1.5830   0.5636   0.7478   0.5957   12.183   2.3983   8.6451   2.9097 3.537931 3.770666 
1 1 1   27   18   10 o   24.389   0.8414   5.9830   0.4093   5.3896   0.5640   6.6434   0.5950   23.110   1.2202   25.669   1.1589 -2.558973 1.682888 
1 1 1   27   18   11 o   17.429   1.1126   3.0732   0.3858   2.6608   0.5288   3.5424   0.5641   16.173   1.6349   18.684   1.5095 -2.511265 2.225161 
1 1 1   27   18   12 f   13.676   1.4934   2.0167   0.3837   2.4213   0.5201   1.5335   0.5684   15.413   1.6873   11.939   2.4644 3.474154 2.986705 
1 1 1   27   18   13 o   35.024   0.6369   12.343   0.4460   12.037   0.6339   12.642   0.6276   34.592   0.9162   35.457   0.8850 -0.8652649 1.273861 
1 1 1   27   18   14 o   11.327   1.6904   1.3837   0.3709   1.3845   0.5323   1.3831   0.5171   11.320   2.4216   11.334   2.3591 -0.1346207E-01 3.380726 
1 1 1   27   18   15 o   6.9549   1.8496   0.3741   0.3575   0.1874   0.5021   0.5661   0.5092   6.2471   2.5457   7.6626   2.6840 -1.415463 3.699255 
1 1 1   27   18   16 o   14.442   1.2675   2.1504   0.3621   2.2188   0.4828   2.0625   0.5474   14.736   1.6381   14.148   1.9347 0.5879297 2.535023 
1 1 1   27   18   17 o   13.950   1.3333   2.0058   0.3718   1.9747   0.5316   2.0356   0.5202   13.836   1.9210   14.064   1.8496 -0.2276249 2.666647 
1 1 1   27   18   18 o   22.654   0.8266   5.1958   0.3745   5.1438   0.5318   5.2469   0.5273   22.539   1.1798   22.769   1.1580 -0.2297630 1.653121 
1 1 1   27   18   19 o   11.767   1.4948   1.4620   0.3434   1.6365   0.4973   1.3029   0.4747   12.559   1.9798   10.975   2.2401 1.584236 2.989633 
1 1 1   27   18   20 o   15.161   1.1056   2.3782   0.3315   2.7177   0.4628   2.0202   0.4752   16.316   1.4181   14.006   1.6966 2.310215 2.211196 
1 1 1   27   18   21 o   17.208   0.9314   3.0256   0.3193   3.0962   0.4363   2.9440   0.4687   17.442   1.2507   16.975   1.3805 0.4664726 1.862828 
1 1 1   27   18   22 o   7.0652   1.7426   0.4965   0.3026   0.4619   0.4121   0.5370   0.4457   6.8550   2.4132   7.2754   2.5147 -0.4204211 3.485296 
1 1 1   27   18   23 o   6.1358   1.6559   0.2665   0.2891   0.0891   0.3867   0.4913   0.4353   5.2435   2.1954   7.0281   2.4796 -1.784577 3.311797 
1 1 1   27   18   24 o   34.473   0.5272   11.981   0.3625   12.018   0.4954   11.938   0.5319   34.541   0.7172   34.406   0.7730 0.1349792 1.054439 
1 1 1   27   18   25 o   22.951   0.6573   5.3338   0.3002   5.3076   0.4045   5.3660   0.4480   22.903   0.8832   23.000   0.9739 -0.9661865E-01 1.314693 
1 1 1   27   18   26 o   13.709   0.9223   1.9390   0.2506   1.9870   0.3353   1.8783   0.3770   13.930   1.2037   13.488   1.3977 0.4416752 1.844595 
1 1 1   27   18   27 o   5.4552   1.4636   0.2512   0.2194   0.2515   0.2956   0.2508   0.3274   5.3906   2.0244   5.5198   2.1144 -0.1291380 2.927251 
1 1 1   27   18   28 o   4.4902   1.3409   0.0533   0.2062   0.0499   0.2785   0.0575   0.3066   4.3852   1.8508   4.5951   1.9408 -0.2098155 2.681824 
1 1 1   27   18   29 o   7.8010   1.3173   0.6734   0.2047   0.5210   0.2820   0.8431   0.2977   6.8387   1.9602   8.7633   1.7603 -1.924600 2.634607 
1 1 1   27   18   30 o   9.2112   1.0784   0.9027   0.1929   0.7624   0.2631   1.0657   0.2835   8.3412   1.6353   10.081   1.4062 -1.740094 2.156809 
1 1 1   27   18   31 o   12.182   0.8709   1.5468   0.2066   1.5547   0.3320   1.5418   0.2638   12.149   1.3666   12.216   1.0799 -0.6636143E-01 1.741724 
1 1 1   27   18   32 o   13.855   0.6297   1.9853   0.1725   2.1138   0.2322   1.8271   0.2577   14.391   0.8067   13.320   0.9672 1.070531 1.259468 
1 1 1   27   18   33 o   12.212   0.6551   1.5334   0.1595   1.5005   0.2164   1.5726   0.2361   12.080   0.8957   12.344   0.9563 -0.2635221 1.310241 
1 1 1   27   18   34 o   4.3670   1.2198   0.1248   0.1564   0.0419   0.1994   0.2574   0.2521   3.6820   1.5606   5.0519   1.8750 -1.369910 2.439503 
1 1 1   27   18   35 o   4.3855   1.1286   0.1660   0.1413   0.3150   0.1926  -0.0079   0.2080   5.2586   1.6482   3.5125   1.5422 1.746063 2.257222 
1 1 1   27   18   36 o   7.8165   0.8630   0.6562   0.1348   0.6448   0.1871   0.6684   0.1945   7.7523   1.2070   7.8808   1.2338 -0.1285052 1.725999 
1 1 1   27   18   37 o   8.0577   0.8000   0.6926   0.1286   0.6557   0.1744   0.7365   0.1904   7.8322   1.1132   8.2833   1.1491 -0.4511399 1.599908 
1 1 1   27   18   38 o   10.462   0.5708   1.1336   0.1192   1.0640   0.1623   1.2151   0.1756   10.118   0.8021   10.807   0.8124 -0.6893797 1.141658 
1 1 1   27   18   39 o   5.1966   1.0296   0.3270   0.1160   0.4110   0.1544   0.2181   0.1758   5.9715   1.3273   4.4218   1.5744 1.549783 2.059259 
1 1 1   27   18   40 o   6.8468   0.8009   0.5209   0.1069   0.5715   0.1518   0.4712   0.1505   7.2603   1.0452   6.4334   1.2138 0.8268456 1.601842 
1 1 1   27   18   41 o   8.4496   0.5705   0.7613   0.0956   0.8227   0.1314   0.6921   0.1395   8.8508   0.7422   8.0485   0.8665 0.8023348 1.140915 
1 1 1   27   18   42 o   3.1676   0.9097   0.0803   0.0896   0.0629   0.1204   0.1019   0.1341   3.0000   1.2384   3.3352   1.3328 -0.3351912 1.819340 
1 1 1   27   18   43 f   8.8266   0.4969   0.8513   0.0841   0.9452   0.1092   0.7144   0.1319   9.5288   0.5732   8.1245   0.8120 1.404312 0.9938946 
1 1 1   27   18   44 o   2.9152   0.8423   0.0651   0.0786   0.0909   0.1081   0.0360   0.1146   3.0773   1.2068   2.7531   1.1755 0.3241723 1.684647 
1 1 1   27   18   45 o   6.6574   0.5274   0.4751   0.0699   0.4900   0.0959   0.4581   0.1023   6.7921   0.7059   6.5227   0.7839 0.2693806 1.054865 
1 1 1   27   18   46 o   3.1252   0.8651   0.0881   0.0821   0.0263   0.1201   0.1422   0.1124   2.7430   1.1880   3.5073   1.2578 -0.7643189 1.730153 
1 1 1   27   18   47 o   2.2543   0.7270  -0.0376   0.0731  -0.0373   0.1006  -0.0380   0.1062   2.2251   1.0145   2.2835   1.0414 -0.5835700E-01 1.453913 
1 1 1   27   18   48 o   2.6966   0.7904   0.0460   0.0697   0.0343   0.0944   0.0601   0.1035   2.5699   1.0806   2.8233   1.1539 -0.2533257 1.580880 
1 1 1   27   18   49 o   2.4634   0.7345   0.0173   0.0649   0.0686   0.0892  -0.0405   0.0947   2.7856   1.0952   2.1411   0.9791 0.6445138 1.469032 
1 1 1   27   18   50 o   2.2171   0.6769   0.0061   0.0556   0.0305   0.0748  -0.0240   0.0832   2.3508   0.9738   2.0834   0.9405 0.2673426 1.353879 
1 1 1   27   18   51 o   2.5968   0.7144   0.0586   0.0534   0.0625   0.0738   0.0543   0.0772   2.6206   1.0039   2.5730   1.0166 0.4754543E-01 1.428740 
1 1 1   27   18   52 o   3.1482   0.6573   0.1044   0.0467   0.0552   0.0619   0.1693   0.0711   2.4547   0.9256   3.8417   0.9335 -1.386939 1.314595 
1 1 1   27   18   53 o   3.7842   0.5246   0.1571   0.0388   0.1805   0.0538   0.1320   0.0558   4.1402   0.6503   3.4282   0.8234 0.7119915 1.049247 
1 1 1   27   18   54 o   4.1799   0.3916   0.1816   0.0326   0.1838   0.0445   0.1790   0.0479   4.2140   0.5286   4.1458   0.5780 0.6811285E-01 0.7832344 
1 1 1   27   19    0 o   6.4157   2.2871   0.6312   0.5077   0.6312   0.5077   0.6312   0.5077   6.4157   3.2344   6.4157   3.2344 0.000000 0.000000 
1 1 1   27   19    1 o   36.665   0.6257   13.471   0.4573   14.066   0.6803   12.980   0.6177   37.396   0.9095   35.934   0.8595 1.461910 1.251421 
1 1 1   27   19    2 o   33.190   0.6390   11.080   0.4242   11.027   0.6008   11.133   0.5989   33.110   0.9073   33.271   0.9001 -0.1611290 1.278001 
1 1 1   27   19    3 o   25.290   0.7847   6.4498   0.3965   6.8473   0.5668   6.0689   0.5549   26.057   1.0876   24.523   1.1314 1.534164 1.569372 
1 1 1   27   19    4 o   34.417   0.6377   11.926   0.4383   12.113   0.6055   11.720   0.6351   34.708   0.8723   34.127   0.9305 0.5809059 1.275437 
1 1 1   27   19    5 o   38.730   0.5936   15.083   0.4596   15.225   0.6418   14.933   0.6584   38.922   0.8245   38.539   0.8542 0.3822021 1.187188 
1 1 1   27   19    6 f   19.588   0.9861   3.8893   0.3860   4.1198   0.5543   3.6722   0.5378   20.155   1.3750   19.021   1.4138 1.134096 1.972225 
1 1 1   27   19    7 o   7.5213   1.8785   0.5321   0.3531   0.4605   0.4870   0.6115   0.5127   7.1784   2.6137   7.8642   2.6990 -0.6858397 3.757087 
1 1 1   27   19    8 o   29.800   0.6653   8.9473   0.3961   9.0710   0.5505   8.8145   0.5705   30.019   0.9169   29.582   0.9642 0.4376717 1.330574 
1 1 1   27   19    9 o   18.025   1.0843   3.2893   0.3887   2.8386   0.5291   3.8178   0.5729   16.680   1.5860   19.370   1.4790 -2.689127 2.168602 
1 1 1   27   19   10 o   15.420   1.1153   2.4304   0.3434   2.5227   0.4784   2.3323   0.4932   15.733   1.5204   15.106   1.6323 0.6270189 2.230664 
1 1 1   27   19   11 o   7.0393   1.7866   0.4290   0.3290   0.2192   0.4575   0.6539   0.4736   6.1321   2.4570   7.9466   2.5943 -1.814526 3.573158 
1 1 1   27   19   12 o   17.731   0.9972   3.1465   0.3505   2.8045   0.4601   3.6197   0.5412   16.607   1.3852   18.855   1.4350 -2.248291 1.994498 
1 1 1   27   19   13 o   5.8083   1.7054   0.1141   0.3274   0.0389   0.4559   0.1942   0.4705   5.5243   2.3513   6.0923   2.4707 -0.5680099 3.410734 
1 1 1   27   19   14 o   20.919   0.8105   4.4315   0.3391   4.4585   0.4781   4.4042   0.4810   20.985   1.1390   20.853   1.1533 0.1315765 1.620980 
1 1 1   27   19   15 o   8.8802   1.7212   0.8643   0.3162   0.9632   0.4441   0.7625   0.4503   9.3725   2.3673   8.3880   2.4993 0.9844732 3.442477 
1 1 1   27   19   16 f   11.547   1.5486   1.4423   0.3446   1.4369   0.4832   1.4479   0.4917   11.529   2.1750   11.564   2.2050 -0.3523254E-01 3.097248 
1 1 1   27   19   17 o   10.788   1.5769   1.2619   0.3354   1.6391   0.4815   0.9065   0.4674   12.534   1.9207   9.0429   2.5016 3.490968 3.153885 
1 1 1   27   19   18 o   22.526   0.8254   5.1618   0.3713   5.5435   0.5295   4.7928   0.5207   23.356   1.1336   21.696   1.2000 1.659811 1.650746 
1 1 1   27   19   19 o   20.557   0.8798   4.3026   0.3612   4.0103   0.4978   4.6277   0.5250   19.818   1.2559   21.297   1.2325 -1.478992 1.759611 
1 1 1   27   19   20 o   18.730   0.9498   3.6018   0.3548   3.6773   0.4878   3.5170   0.5171   18.957   1.2865   18.502   1.3975 0.4554329 1.899508 
1 1 1   27   19   21 o   20.451   0.8471   4.2873   0.3451   4.5988   0.4805   3.9552   0.4960   21.245   1.1308   19.658   1.2616 1.587183 1.694180 
1 1 1   27   19   22 o   22.688   0.6968   5.2273   0.3157   5.2358   0.4350   5.2177   0.4589   22.717   0.9574   22.659   1.0127 0.5870438E-01 1.393633 
1 1 1   27   19   23 o   10.646   1.1209   1.1837   0.2381   1.2075   0.3276   1.1571   0.3466   10.777   1.5197   10.514   1.6480 0.2623739 2.241759 
1 1 1   27   19   24 o   37.428   0.4116   14.086   0.3074   13.943   0.4201   14.251   0.4511   37.231   0.5642   37.625   0.5994 -0.3942032 0.8231717 
1 1 1   27   19   25 o   13.542   0.8146   1.8846   0.2200   1.9190   0.3019   1.8456   0.3214   13.689   1.1025   13.396   1.1995 0.2933464 1.629231 
1 1 1   27   19   26 o   16.418   0.6333   2.7367   0.2076   2.6555   0.2840   2.8299   0.3042   16.162   0.8786   16.674   0.9123 -0.5116062 1.266581 
1 1 1   27   19   27 o   4.5450   1.3110   0.1044   0.1921   0.1954   0.2652   0.0040   0.2785   4.9124   1.8978   4.1775   1.8092 0.7349272 2.622000 
1 1 1   27   19   28 o   4.5436   1.2907   0.1314   0.1802   0.0771   0.2488   0.1912   0.2612   4.2450   1.7681   4.8422   1.8808 -0.5971441 2.581401 
1 1 1   27   19   29 o   7.2709   1.2495   0.6002   0.1801   0.6340   0.2559   0.5671   0.2537   7.4869   1.7404   7.0549   1.7934 0.4319553 2.499012 
1 1 1   27   19   30 o   9.6582   0.9152   0.9959   0.1746   0.8570   0.2531   1.1219   0.2411   8.9597   1.4125   10.357   1.1642 -1.397082 1.830474 
1 1 1   27   19   31 o   11.334   0.7040   1.3325   0.1593   1.3325   0.2186   1.3325   0.2326   11.347   0.9631   11.321   1.0271 0.2626610E-01 1.408049 
1 1 1   27   19   32 o   3.8484   1.1486   0.0491   0.1549   0.1233   0.2075  -0.0440   0.2327   4.1223   1.6536   3.5744   1.5947 0.5478399 2.297280 
1 1 1   27   19   33 o   5.0435   1.2138   0.2819   0.1454   0.2675   0.1915   0.3016   0.2233   4.9069   1.6497   5.1801   1.7809 -0.2731709 2.427551 
1 1 1   27   19   34 o   10.996   0.6035   1.2572   0.1323   1.2885   0.1814   1.2217   0.1933   11.161   0.8127   10.831   0.8923 0.3301945 1.206936 
1 1 1   27   19   35 o   4.3956   1.1093   0.2050   0.1234   0.1738   0.1695   0.2401   0.1800   4.1554   1.5385   4.6358   1.5985 -0.4803786 2.218613 
1 1 1   27   19   36 o   3.1169   0.9733  -0.0313   0.1225   0.0622   0.1732  -0.1250   0.1734   3.4976   1.4669   2.7363   1.2797 0.7613201 1.946657 
1 1 1   27   19   37 o   8.9471   0.6225   0.8356   0.1109   0.7436   0.1492   0.9488   0.1657   8.3986   0.8884   9.4956   0.8723 -1.096988 1.245097 
1 1 1   27   19   38 o   4.6124   1.0143   0.2536   0.1039   0.2747   0.1434   0.2303   0.1506   4.8003   1.4050   4.4246   1.4631 0.3757553 2.028504 
1 1 1   27   19   39 o   11.664   0.4357   1.4138   0.1011   1.4896   0.1390   1.3286   0.1474   12.021   0.5783   11.307   0.6518 0.7140036 0.8714017 
1 1 1   27   19   40 o   16.675   0.3070   2.8362   0.1023   2.8730   0.1473   2.8018   0.1423   16.776   0.4390   16.574   0.4293 0.2017269 0.6140336 
1 1 1   27   19   41 o   3.4251   0.9159   0.1290   0.0859   0.1282   0.1175   0.1300   0.1259   3.4060   1.2767   3.4443   1.3136 -0.3824687E-01 1.831767 
1 1 1   27   19   42 o   4.1885   0.8709   0.1995   0.0822   0.1075   0.1075   0.3291   0.1276   3.2052   1.2163   5.1718   1.2468 -1.966564 1.741816 
1 1 1   27   19   43 o   3.9543   0.8503   0.1892   0.0732   0.1711   0.1004   0.2098   0.1069   3.7686   1.1917   4.1400   1.2133 -0.3713489 1.700653 
1 1 1   27   19   44 o   3.8645   0.7810   0.1770   0.0688   0.2597   0.0961   0.0898   0.0987   4.7118   1.0470   3.0171   1.1592 1.694706 1.562061 
1 1 1   27   19   45 o   12.309   0.2769   1.5073   0.0659   1.6873   0.1105   1.4076   0.0822   12.842   0.4300   11.775   0.3491 1.067226 0.5538787 
1 1 1   27   19   46 o   4.5337   0.7001   0.2377   0.0618   0.2629   0.0877   0.2128   0.0872   4.8046   0.9463   4.2629   1.0321 0.5416975 1.400259 
1 1 1   27   19   47 o   2.4759   0.7065   0.0358   0.0570   0.0796   0.0772  -0.0163   0.0844   2.8100   1.0389   2.1418   0.9577 0.6682296 1.412952 
1 1 1   27   19   48 o   3.5041   0.7325   0.1434   0.0556   0.1674   0.0776   0.1181   0.0797   3.7890   1.0064   3.2191   1.0644 0.5698628 1.464903 
1 1 1   27   19   49 o   2.2678   0.6771   0.0076   0.0547  -0.0365   0.0748   0.0582   0.0803   1.9036   0.8704   2.6319   1.0376 -0.7282822 1.354291 
1 1 1   27   19   50 o   2.9809   0.6357   0.0853   0.0495   0.1768   0.0700  -0.0058   0.0699   3.9399   0.9071   2.0220   0.8908 1.917933 1.271340 
1 1 1   27   19   51 o   2.5512   0.6803   0.0547   0.0504   0.0063   0.0749   0.0948   0.0682   2.1695   0.9389   2.9329   0.9848 -0.7633853 1.360681 
1 1 1   27   19   52 o   2.8374   0.6302   0.0877   0.0404   0.0667   0.0555   0.1114   0.0590   2.5409   0.8864   3.1340   0.8961 -0.5930500 1.260420 
1 1 1   27   20    0 o   4.8289   2.0411   0.2822   0.4840   0.2822   0.4840   0.2822   0.4840   4.8289   2.8865   4.8289   2.8865 0.000000 0.000000 
1 1 1   27   20    1 o   8.8702   1.7214   0.8570   0.3152   0.7935   0.4464   0.9202   0.4452   8.5579   2.4703   9.1825   2.3980 -0.6246014 3.442850 
1 1 1   27   20    2 o   11.512   1.4160   1.3981   0.3175   1.5413   0.4487   1.2544   0.4494   12.225   1.8353   10.799   2.1569 1.426173 2.832048 
1 1 1   27   20    3 o   34.426   0.5624   11.922   0.3872   11.961   0.5460   11.883   0.5493   34.483   0.7917   34.369   0.7991 0.1139297 1.124886 
1 1 1   27   20    4 o   16.484   1.0357   2.7666   0.3409   2.6726   0.4667   2.8742   0.4992   16.190   1.4414   16.778   1.4878 -0.5888023 2.071493 
1 1 1   27   20    5 o   5.9061   1.7127   0.1367   0.3297   0.3020   0.4607  -0.0368   0.4720   6.4220   2.4970   5.3901   2.3450 1.031883 3.425498 
1 1 1   27   20    6 o   19.344   0.8809   3.7969   0.3406   3.6165   0.4760   3.9862   0.4876   18.870   1.2612   19.819   1.2301 -0.9485073 1.761760 
1 1 1   27   20    7 o   30.055   0.6130   9.1030   0.3684   8.9606   0.5232   9.2430   0.5188   29.819   0.8773   30.290   0.8564 -0.4717331 1.226037 
1 1 1   27   20    8 o   17.424   0.9267   3.0912   0.3202   2.5909   0.4443   3.6322   0.4620   15.936   1.3939   18.912   1.2215 -2.976035 1.853435 
1 1 1   27   20    9 o   16.635   1.0016   2.8180   0.3325   3.0850   0.4847   2.5806   0.4571   17.382   1.3941   15.887   1.4384 1.494748 2.003158 
1 1 1   27   20   10 o   33.559   0.6002   11.350   0.3980   11.326   0.5238   11.382   0.6122   33.539   0.7810   33.579   0.9116 -0.4068756E-01 1.200369 
1 1 1   27   20   11 o   5.9229   1.6718   0.2189   0.2998   0.1569   0.4233   0.2814   0.4248   5.6925   2.3315   6.1533   2.3966 -0.4607911 3.343616 
1 1 1   27   20   12 o   25.019   0.6904   6.3221   0.3432   6.2343   0.4586   6.4339   0.5175   24.837   0.9233   25.201   1.0267 -0.3631477 1.380785 
1 1 1   27   20   13 o   5.7969   1.7037   0.1329   0.3243   0.0821   0.4343   0.1969   0.4876   5.4836   2.3127   6.1102   2.5024 -0.6266303 3.407431 
1 1 1   27   20   14 o   8.5101   1.7208   0.7553   0.3150   0.4879   0.4110   1.1356   0.4901   6.9529   2.4137   10.067   2.4533 -3.114459 3.441653 
1 1 1   27   20   15 o   13.598   1.2311   1.9907   0.3221   2.2771   0.4245   1.6024   0.4944   14.880   1.4265   12.316   2.0070 2.563603 2.462281 
1 1 1   27   20   16 o   29.492   0.6227   8.8351   0.3653   9.2868   0.4998   8.3172   0.5352   30.325   0.8241   28.659   0.9337 1.666363 1.245378 
1 1 1   27   20   17 o   14.553   1.0044   2.2184   0.2865   2.4274   0.3820   1.9496   0.4331   15.401   1.2402   13.704   1.5802 1.696445 2.008755 
1 1 1   27   20   18 o   14.396   0.9214   2.1344   0.2639   2.1846   0.3581   2.0748   0.3904   14.604   1.2260   14.189   1.3757 0.4151020 1.842740 
1 1 1   27   20   19 o   25.537   0.5570   6.5916   0.2844   6.5982   0.3962   6.5845   0.4084   25.554   0.7751   25.519   0.8002 0.3509140E-01 1.114064 
1 1 1   27   20   20 o   8.4726   1.3541   0.7914   0.2338   1.0823   0.3308   0.5008   0.3306   10.158   1.6283   6.7869   2.1641 3.371257 2.708256 
1 1 1   27   20   21 o   19.911   0.6021   4.0174   0.2396   3.8390   0.3341   4.2064   0.3439   19.454   0.8588   20.368   0.8441 -0.9143562 1.204174 
1 1 1   27   20   22 o   16.965   0.6565   2.9314   0.2225   3.0889   0.3151   2.7748   0.3143   17.428   0.9041   16.503   0.9522 0.9247494 1.313043 
1 1 1   27   20   23 o   6.3748   1.4787   0.4422   0.2176   0.4304   0.3100   0.4537   0.3056   6.3126   2.0989   6.4371   2.0836 -0.1245136 2.957499 
1 1 1   27   20   24 o   17.210   0.6498   3.0261   0.2236   2.9782   0.3166   3.0739   0.3160   17.071   0.9272   17.350   0.9107 -0.2786961 1.299650 
1 1 1   27   20   25 o   20.851   0.5399   4.4125   0.2250   4.6528   0.3260   4.1940   0.3108   21.393   0.7619   20.309   0.7652 1.083595 1.079825 
1 1 1   27   20   26 o   8.2388   1.2029   0.7645   0.1907   0.7331   0.2846   0.7900   0.2569   8.0229   1.8159   8.4547   1.5780 -0.4318256 2.405709 
1 1 1   27   20   27 o   11.258   0.7623   1.3302   0.1696   1.5138   0.2357   1.1332   0.2442   12.111   0.9733   10.405   1.1736 1.706019 1.524627 
1 1 1   27   20   28 o   3.7995   1.1568   0.0192   0.1594  -0.0189   0.2204   0.0612   0.2310   3.5984   1.5836   4.0006   1.6868 -0.4021835 2.313657 
1 1 1   27   20   29 f   9.0352   0.8467   0.8613   0.1527   0.7894   0.2088   0.9437   0.2237   8.6268   1.2104   9.4435   1.1844 -0.8166456 1.693487 
1 1 1   27   20   30 o   11.944   0.6282   1.4844   0.1493   1.5625   0.2048   1.3958   0.2181   12.306   0.8320   11.581   0.9415 0.7247581 1.256453 
1 1 1   27   20   31 o   4.0237   1.1306   0.1182   0.1380   0.0509   0.1895   0.1941   0.2013   3.6061   1.5246   4.4412   1.6699 -0.8351336 2.261215 
1 1 1   27   20   32 o   7.5740   0.9205   0.6463   0.1334   0.7370   0.1810   0.5386   0.1972   8.3177   1.0882   6.8303   1.4850 1.487391 1.841002 
1 1 1   27   20   33 o   4.3776   1.1025   0.2064   0.1236   0.2525   0.1686   0.1528   0.1817   4.6968   1.5478   4.0584   1.5703 0.6384296 2.204949 
1 1 1   27   20   34 o   11.420   0.5188   1.3573   0.1177   1.4509   0.1618   1.2519   0.1717   11.868   0.6815   10.973   0.7824 0.8950233 1.037562 
1 1 1   27   20   35 o   4.4026   1.0504   0.2230   0.1105   0.2521   0.1530   0.1913   0.1597   4.6293   1.4717   4.1758   1.4991 0.4534712 2.100797 
1 1 1   27   20   36 o   9.9188   0.5120   1.0276   0.1014   1.0609   0.1417   0.9926   0.1453   10.096   0.7018   9.7412   0.7457 0.3550291 1.023954 
1 1 1   27   20   37 f   5.6990   0.8696   0.3833   0.0964   0.4397   0.1366   0.3273   0.1361   6.1831   1.1479   5.2148   1.3066 0.9682908 1.739195 
1 1 1   27   20   38 o   5.9180   0.7901   0.4070   0.0909   0.4648   0.1268   0.3459   0.1304   6.4802   0.9784   5.3557   1.2407 1.124458 1.580125 
1 1 1   27   20   39 o   7.6840   0.5578   0.6424   0.0847   0.7129   0.1163   0.5629   0.1235   8.1898   0.7099   7.1782   0.8605 1.011585 1.115551 
1 1 1   27   20   40 o   3.2517   0.8885   0.1081   0.0818   0.0974   0.1102   0.1212   0.1223   3.1372   1.2208   3.3662   1.2913 -0.2290096 1.777010 
1 1 1   27   20   41 o   8.2319   0.4790   0.7339   0.0763   0.8143   0.1002   0.6231   0.1177   8.8487   0.5662   7.6151   0.7727 1.233657 0.9579301 
1 1 1   27   20   42 o   2.9013   0.8121   0.0720   0.0705   0.0459   0.0978   0.1004   0.1019   2.6803   1.1118   3.1223   1.1842 -0.4419434 1.624288 
1 1 1   27   20   43 o   3.7668   0.8025   0.1694   0.0653   0.1671   0.0898   0.1719   0.0953   3.7483   1.1158   3.7853   1.1538 -0.3702569E-01 1.605082 
1 1 1   27   20   44 o   4.7677   0.6628   0.2577   0.0609   0.2335   0.0837   0.2848   0.0887   4.5132   0.9569   5.0221   0.9175 -0.5088506 1.325676 
1 1 1   27   20   45 o   6.8902   0.3996   0.4933   0.0550   0.4873   0.0752   0.5001   0.0805   6.8533   0.5485   6.9271   0.5812 -0.7375622E-01 0.7991514 
1 1 1   27   20   46 o   2.2176   0.6801  -0.0027   0.0574  -0.0416   0.0801   0.0383   0.0822   1.9492   0.8952   2.4859   1.0242 -0.5366694 1.360287 
1 1 1   27   20   47 o   2.2859   0.6709   0.0254   0.0511   0.0462   0.0701   0.0017   0.0747   2.4374   0.9667   2.1343   0.9306 0.3030496 1.341830 
1 1 1   27   20   48 o   2.2352   0.6559   0.0237   0.0490   0.0458   0.0648  -0.0058   0.0748   2.3829   0.9346   2.0874   0.9204 0.2955449 1.311708 
1 1 1   27   20   49 o   1.8409   0.5802  -0.0234   0.0451   0.0131   0.0624  -0.0635   0.0654   2.0611   0.8731   1.6208   0.7644 0.4402966 1.160420 
1 1 1   27   20   50 o   3.9619   0.5344   0.1725   0.0408   0.1839   0.0584   0.1618   0.0569   4.0979   0.7402   3.8260   0.7709 0.2719078 1.068725 
1 1 1   27   20   51 o   1.8507   0.5725  -0.0036   0.0403   0.0019   0.0540  -0.0105   0.0604   1.8485   0.7984   1.8529   0.8208 -0.4408240E-02 1.145009 
1 1 1   27   21    0 o   32.220   0.5714   10.445   0.5200   10.445   0.5200   10.445   0.5200   32.220   0.8081   32.220   0.8081 0.000000 0.000000 
1 1 1   27   21    1 o   23.405   0.6937   5.5503   0.3242   5.6047   0.4477   5.4904   0.4701   23.535   0.9512   23.276   1.0099 0.2586155 1.387347 
1 1 1   27   21    2 o   24.908   0.6658   6.2642   0.3312   5.8256   0.4580   6.7449   0.4795   23.992   0.9545   25.824   0.9284 -1.832146 1.331594 
1 1 1   27   21    3 o   16.209   0.9851   2.6815   0.3178   2.5663   0.4253   2.8272   0.4781   15.831   1.3432   16.587   1.4412 -0.7559233 1.970129 
1 1 1   27   21    4 o   5.8311   1.6598   0.2064   0.2975   0.2633   0.4108   0.1437   0.4315   5.9974   2.3527   5.6647   2.3420 0.3326988 3.319610 
1 1 1   27   21    5 o   9.0092   1.6178   0.8927   0.2932   0.7498   0.3996   1.0594   0.4315   8.2327   2.3249   9.7856   2.2502 -1.552870 3.235527 
1 1 1   27   21    6 o   14.276   1.0713   2.0966   0.3054   1.9849   0.4185   2.2239   0.4468   13.873   1.5083   14.680   1.5218 -0.8076468 2.142598 
1 1 1   27   21    7 o   16.791   0.9208   2.8885   0.3089   2.9403   0.4295   2.8329   0.4445   16.958   1.2664   16.625   1.3370 0.3334846 1.841523 
1 1 1   27   21    8 o   5.3293   1.6048   0.0312   0.3074   0.1914   0.4195  -0.1548   0.4519   5.7553   2.3333   4.9034   2.2039 0.8519015 3.209614 
1 1 1   27   21    9 o   42.296   0.5261   18.026   0.4449   17.724   0.6202   18.347   0.6385   41.933   0.7395   42.659   0.7484 -0.7266922 1.052129 
1 1 1   27   21   10 o   7.7512   1.8196   0.6411   0.3241   0.6078   0.4172   0.6916   0.5146   7.5006   2.4350   8.0018   2.7045 -0.5011873 3.639157 
1 1 1   27   21   11 o   16.091   0.9810   2.6425   0.3129   2.4970   0.4117   2.8415   0.4815   15.593   1.3202   16.589   1.4513 -0.9955673 1.961926 
1 1 1   27   21   12 o   8.9534   1.6219   0.9366   0.2919   1.0724   0.3672   0.7032   0.4813   9.9228   1.9186   7.9839   2.6156 1.938872 3.243798 
1 1 1   27   21   13 o   21.296   0.6273   4.6000   0.2662   4.6557   0.3627   4.5350   0.3920   21.448   0.8454   21.143   0.9269 0.3053074 1.254562 
1 1 1   27   21   14 o   5.2522   1.4933   0.1683   0.2429   0.2453   0.3278   0.0743   0.3619   5.5019   2.1132   5.0024   2.1105 0.4994349 2.986604 
1 1 1   27   21   15 o   23.265   0.5581   5.4858   0.2586   5.6061   0.3520   5.3447   0.3811   23.556   0.7471   22.973   0.8294 0.5831223 1.116267 
1 1 1   27   21   16 o   18.530   0.6312   3.4915   0.2331   3.5541   0.3183   3.4190   0.3423   18.722   0.8501   18.337   0.9332 0.3851776 1.262381 
1 1 1   27   21   17 o   22.514   0.5137   5.1322   0.2308   5.3051   0.3197   4.9439   0.3336   22.921   0.6974   22.108   0.7545 0.8122692 1.027460 
1 1 1   27   21   18 o   5.2531   1.4119   0.2351   0.2058   0.2798   0.2764   0.1794   0.3082   5.4260   1.9697   5.0803   2.0236 0.3456745 2.823890 
1 1 1   27   21   19 o   26.548   0.4385   7.1170   0.2326   7.2935   0.3245   6.9305   0.3335   26.893   0.6033   26.203   0.6364 0.6902485 0.8769055 
1 1 1   27   21   20 o   17.548   0.5798   3.1443   0.2026   3.3296   0.2800   2.9406   0.2936   18.109   0.7731   16.986   0.8643 1.122822 1.159634 
1 1 1   27   21   21 o   6.5756   1.3237   0.4931   0.1857   0.5862   0.2545   0.3872   0.2715   7.2077   1.7749   5.9436   1.9644 1.264132 2.647441 
1 1 1   27   21   22 o   10.082   0.9106   1.0783   0.1811   1.2581   0.2539   0.8921   0.2583   10.994   1.1545   9.1706   1.4085 1.823723 1.821172 
1 1 1   27   21   23 o   11.760   0.7920   1.4398   0.1844   1.7095   0.2666   1.1921   0.2555   12.850   1.0373   10.670   1.1971 2.179398 1.583990 
1 1 1   27   21   24 o   13.744   0.6515   1.9455   0.1791   1.9768   0.2534   1.9144   0.2531   13.857   0.9143   13.630   0.9283 0.2264156 1.302918 
1 1 1   27   21   25 o   16.392   0.5468   2.7473   0.1792   2.8426   0.2568   2.6569   0.2502   16.670   0.7703   16.114   0.7764 0.5564499 1.093659 
1 1 1   27   21   26 o   5.5481   1.2761   0.3510   0.1614   0.3423   0.2158   0.3621   0.2431   5.4761   1.7488   5.6200   1.8588 -0.1439090 2.552183 
1 1 1   27   21   27 o   5.8152   1.2561   0.3975   0.1595   0.3934   0.2281   0.4014   0.2231   5.7854   1.7901   5.8449   1.7626 -0.5943346E-01 2.512233 
1 1 1   27   21   28 o   3.9550   1.1671   0.0527   0.1584   0.1984   0.2361  -0.0666   0.2136   4.5957   1.7876   3.3144   1.5011 1.281272 2.334234 
1 1 1   27   21   29 o   3.7186   1.1005   0.0561   0.1420  -0.0495   0.2070   0.1499   0.1951   3.3055   1.4884   4.1317   1.6213 -0.8261793 2.200921 
1 1 1   27   21   30 o   5.0084   0.9682   0.2682   0.1251   0.5217   0.1719  -0.0173   0.1824   6.7995   1.3108   3.2174   1.4254 3.582095 1.936485 
1 1 1   27   21   31 o   7.6514   0.8323   0.6556   0.1210   0.7414   0.1630   0.5503   0.1807   8.3614   0.9745   6.9414   1.3497 1.419933 1.664684 
1 1 1   27   21   32 o   3.1817   0.9767   0.0156   0.1146  -0.0047   0.1531   0.0414   0.1727   2.9968   1.3195   3.3667   1.4404 -0.3698993 1.953401 
1 1 1   27   21   33 o   2.9252   0.9178  -0.0120   0.1072   0.0122   0.1448  -0.0415   0.1593   2.9814   1.2980   2.8691   1.2981 0.1123438 1.835658 
1 1 1   27   21   34 o   2.8987   0.8934  -0.0030   0.0996  -0.0708   0.1371   0.0730   0.1451   2.5206   1.1629   3.2768   1.3565 -0.7562125 1.786774 
1 1 1   27   21   35 o   4.0207   0.9757   0.1930   0.0951   0.2077   0.1305   0.1764   0.1388   4.1448   1.3618   3.8966   1.3977 0.2482269 1.951452 
1 1 1   27   21   36 o   3.6717   0.9360   0.1564   0.0882   0.1376   0.1221   0.1768   0.1274   3.5117   1.3047   3.8317   1.3426 -0.3199899 1.872059 
1 1 1   27   21   37 o   3.9680   0.9225   0.1939   0.0861   0.1539   0.1221   0.2333   0.1213   3.6209   1.3097   4.3150   1.2993 -0.6940660 1.844902 
1 1 1   27   21   38 o   3.4524   0.8618   0.1298   0.0796   0.2030   0.1104   0.0505   0.1149   4.0611   1.2430   2.8438   1.1939 1.217297 1.723520 
1 1 1   27   21   39 o   4.8373   0.7844   0.2788   0.0744   0.2975   0.1034   0.2587   0.1070   5.0438   1.0588   4.6308   1.1576 0.4130392 1.568791 
1 1 1   27   21   40 o   3.3709   0.8571   0.1294   0.0747   0.1541   0.0956   0.0907   0.1197   3.6026   1.1654   3.1392   1.2572 0.4634194 1.714248 
1 1 1   27   21   41 o   2.2728   0.7139  -0.0243   0.0670  -0.0766   0.0921   0.0346   0.0977   1.9441   0.9141   2.6014   1.0969 -0.6572553 1.427845 
1 1 1   27   21   42 o   3.0350   0.7715   0.0931   0.0636   0.1460   0.0872   0.0330   0.0929   3.5225   1.1101   2.5475   1.0717 0.9749744 1.543051 
1 1 1   27   21   43 f   3.3815   0.7166   0.1264   0.0598   0.2113   0.0826   0.0332   0.0865   4.2742   0.9861   2.4888   1.0400 1.785462 1.433188 
1 1 1   27   21   44 o   2.2775   0.6919   0.0119   0.0567   0.0011   0.0778   0.0241   0.0828   2.1691   0.9477   2.3859   1.0083 -0.2168062 1.383784 
1 1 1   27   21   45 o   3.9124   0.6555   0.1753   0.0505   0.1770   0.0699   0.1734   0.0731   3.9428   0.9055   3.8821   0.9480 0.6073523E-01 1.310919 
1 1 1   27   21   46 o   1.9149   0.6112  -0.0278   0.0504  -0.0570   0.0718   0.0006   0.0709   1.7511   0.8200   2.0787   0.9066 -0.3276035 1.222421 
1 1 1   27   21   47 o   2.5759   0.6740   0.0642   0.0460   0.0654   0.0666   0.0631   0.0636   2.5989   0.9636   2.5528   0.9426 0.4607773E-01 1.347981 
1 1 1   27   21   48 o   2.5666   0.6653   0.0647   0.0450   0.0766   0.0592   0.0486   0.0691   2.6826   0.9170   2.4506   0.9640 0.2319558 1.330500 
1 1 1   27   21   49 o   2.2099   0.6038   0.0363   0.0392   0.0610   0.0547   0.0102   0.0563   2.4666   0.8784   1.9532   0.8286 0.5133786 1.207564 
1 1 1   27   22    0 o   9.4781   1.6034   1.0682   0.3726   1.0682   0.3726   1.0682   0.3726   9.4781   2.2675   9.4781   2.2675 0.000000 0.000000 
1 1 1   27   22    1 o   22.232   0.6263   5.0044   0.2782   4.9012   0.3830   5.1197   0.4048   21.995   0.8706   22.470   0.9007 -0.4745960 1.252651 
1 1 1   27   22    2 f   20.272   0.7058   4.1769   0.2853   4.1325   0.3882   4.2291   0.4208   20.167   0.9625   20.377   1.0326 -0.2099228 1.411644 
1 1 1   27   22    3 o   4.2244   1.3645  -0.2259   0.2619  -0.0756   0.3738  -0.3710   0.3672   4.6044   2.0401   3.8443   1.8126 0.7600465 2.729075 
1 1 1   27   22    4 o   16.375   0.8294   2.7460   0.2713   2.7296   0.3741   2.7642   0.3940   16.333   1.1453   16.418   1.1998 -0.8498955E-01 1.658711 
1 1 1   27   22    5 f   6.8460   1.6084   0.4969   0.2589   0.4103   0.3586   0.5910   0.3741   6.3789   2.2507   7.3131   2.2982 -0.9341965 3.216743 
1 1 1   27   22    6 o   24.510   0.6366   6.0902   0.3096   6.0454   0.4120   6.1483   0.4692   24.429   0.8432   24.592   0.9541 -0.1628494 1.273295 
1 1 1   27   22    7 o   20.459   0.7344   4.2762   0.2988   4.3343   0.4037   4.2058   0.4445   20.636   0.9781   20.282   1.0958 0.3533401 1.468786 
1 1 1   27   22    8 o   32.127   0.5249   10.402   0.3332   10.254   0.4375   10.606   0.5144   31.880   0.6861   32.373   0.7944 -0.4937706 1.049715 
1 1 1   27   22    9 o   22.198   0.6142   5.0168   0.2713   5.1939   0.3695   4.8097   0.3995   22.644   0.8158   21.753   0.9183 0.8907585 1.228342 
1 1 1   27   22   10 o   16.579   0.7151   2.7911   0.2359   2.6796   0.3152   2.9329   0.3555   16.217   0.9719   16.940   1.0492 -0.7232780 1.430189 
1 1 1   27   22   11 o   6.3686   1.5503   0.4106   0.2378   0.3271   0.3112   0.5278   0.3687   5.7980   2.0913   6.9392   2.2891 -1.141221 3.100536 
1 1 1   27   22   12 o   5.6462   1.4961   0.2898   0.2267   0.2886   0.2999   0.2915   0.3463   5.5548   2.0482   5.7376   2.1813 -0.1827517 2.992244 
1 1 1   27   22   13 o   16.975   0.6470   2.9430   0.2190   3.0604   0.3028   2.8141   0.3172   17.345   0.8729   16.604   0.9553 0.7405472 1.294030 
1 1 1   27   22   14 o   21.426   0.5301   4.6358   0.2263   4.4657   0.3048   4.8448   0.3378   20.999   0.7257   21.853   0.7730 -0.8546925 1.060225 
1 1 1   27   22   15 o   14.225   0.7243   2.0787   0.2057   2.0752   0.2822   2.0827   0.3004   14.224   0.9919   14.226   1.0559 -0.1843452E-02 1.448676 
1 1 1   27   22   16 o   6.6271   1.3146   0.5021   0.1958   0.7144   0.2659   0.2509   0.2893   7.9977   1.7123   5.2565   1.9951 2.741205 2.629100 
1 1 1   27   22   17 o   15.131   0.6554   2.3508   0.1970   2.3688   0.2644   2.3282   0.2953   15.220   0.8687   15.043   0.9815 0.1770277 1.310730 
1 1 1   27   22   18 o   8.7696   1.1147   0.8493   0.1893   0.9301   0.2583   0.7556   0.2781   9.3657   1.3790   8.1734   1.7517 1.192258 2.229364 
1 1 1   27   22   19 f   14.744   0.6325   2.2318   0.1861   2.2296   0.2551   2.2343   0.2721   14.748   0.8649   14.739   0.9232 0.9765625E-02 1.265014 
1 1 1   27   22   20 o   17.510   0.5202   3.1421   0.1809   3.3117   0.2465   2.9439   0.2664   18.049   0.6828   16.972   0.7849 1.076447 1.040323 
1 1 1   27   22   21 o   7.8405   1.1213   0.6994   0.1710   0.8066   0.2309   0.5693   0.2544   8.6912   1.3282   6.9898   1.8069 1.701416 2.242549 
1 1 1   27   22   22 o   4.7700   1.2721   0.2153   0.1680   0.2805   0.2354   0.1476   0.2399   5.1187   1.8217   4.4213   1.7760 0.6974602 2.544206 
1 1 1   27   22   23 o   8.6693   0.9469   0.8100   0.1558   0.5837   0.2088   1.0946   0.2341   7.1755   1.5033   10.163   1.1519 -2.987742 1.893867 
1 1 1   27   22   24 o   11.122   0.6733   1.2846   0.1492   1.2178   0.2007   1.3671   0.2231   10.812   0.9281   11.432   0.9758 -0.6194687 1.346665 
1 1 1   27   22   25 o   4.2970   1.1729   0.1710   0.1425   0.1805   0.1927   0.1596   0.2118   4.3159   1.6312   4.2781   1.6858 0.3774834E-01 2.345771 
1 1 1   27   22   26 o   7.8560   0.9525   0.6922   0.1448   0.7610   0.2001   0.6165   0.2099   8.3962   1.1917   7.3158   1.4864 1.080456 1.905088 
1 1 1   27   22   27 o   3.7556   1.1011   0.0806   0.1379   0.1441   0.1895   0.0091   0.2011   4.0454   1.5945   3.4659   1.5191 0.5795107 2.202256 
1 1 1   27   22   28 o   3.2741   1.0566  -0.0687   0.1504  -0.0706   0.2439  -0.0676   0.1909   3.4671   1.5804   3.0810   1.4028 0.3860719 2.113212 
1 1 1   27   22   29 o   5.5582   1.0937   0.3687   0.1245   0.3483   0.1617   0.3985   0.1951   5.4147   1.4599   5.7018   1.6290 -0.2871203 2.187482 
1 1 1   27   22   30 f   4.3063   1.1059   0.2056   0.1257   0.2658   0.1745   0.1407   0.1812   4.7053   1.5750   3.9072   1.5530 0.7981915 2.211890 
1 1 1   27   22   31 o   4.0515   1.0997   0.1752   0.1238   0.1692   0.1616   0.1836   0.1925   3.9626   1.4950   4.1404   1.6133 -0.1778231 2.199480 
1 1 1   27   22   32 o   4.0263   1.0390   0.1864   0.1106   0.2340   0.1542   0.1360   0.1588   4.3617   1.4806   3.6909   1.4580 0.6708615 2.077926 
1 1 1   27   22   33 o   6.8603   0.7324   0.5436   0.0942   0.6761   0.1307   0.4006   0.1358   7.9250   0.8246   5.7956   1.2106 2.129449 1.464775 
1 1 1   27   22   34 o   6.5386   0.6940   0.4766   0.0905   0.4464   0.1227   0.5126   0.1341   6.3205   0.9706   6.7567   0.9923 -0.4361696 1.388084 
1 1 1   27   22   35 o   3.3387   0.8994   0.1155   0.0864   0.1643   0.1174   0.0578   0.1275   3.7003   1.2893   2.9771   1.2543 0.7231922 1.798747 
1 1 1   27   22   36 o   2.9583   0.8553   0.0603   0.0821   0.0108   0.1127   0.1164   0.1199   2.5953   1.1374   3.3214   1.2776 -0.7261248 1.710553 
1 1 1   27   22   37 f   3.3088   0.8657   0.1199   0.0766   0.1371   0.1061   0.1011   0.1106   3.4501   1.2233   3.1675   1.2253 0.2826655 1.731443 
1 1 1   27   22   38 o   5.3112   0.7310   0.3267   0.0749   0.3202   0.1055   0.3333   0.1063   5.2522   1.0411   5.3701   1.0264 -0.1179709 1.461967 
1 1 1   27   22   39 o   5.0699   0.7117   0.2870   0.0710   0.1601   0.0939   0.4559   0.1084   3.6647   1.1514   6.4751   0.8368 -2.810308 1.423359 
1 1 1   27   22   40 o   2.6679   0.7769   0.0478   0.0670   0.0571   0.0916   0.0371   0.0983   2.7120   1.0940   2.6239   1.1033 0.8803248E-01 1.553730 
1 1 1   27   22   41 o   2.8544   0.7620   0.0768   0.0625   0.1157   0.0817   0.0216   0.0972   3.1967   1.0773   2.5122   1.0780 0.6845655 1.524006 
1 1 1   27   22   42 o   3.1289   0.7540   0.1069   0.0590   0.1487   0.0817   0.0614   0.0852   3.5603   1.0655   2.6975   1.0671 0.8627636 1.508009 
1 1 1   27   22   43 o   2.3116   0.6873  -0.0026   0.0597   0.0746   0.0828  -0.0861   0.0861   2.7952   1.0654   1.8280   0.8686 0.9672607 1.374592 
1 1 1   27   22   44 f   6.4817   0.3904   0.4341   0.0503   0.4177   0.0673   0.4549   0.0758   6.3529   0.5296   6.6105   0.5737 -0.2576566 0.7807498 
1 1 1   27   22   45 o   2.4909   0.7067   0.0423   0.0533   0.0238   0.0695   0.0689   0.0830   2.2368   0.9331   2.7450   1.0616 -0.5082581 1.413414 
1 1 1   27   22   46 o   2.6289   0.6824   0.0679   0.0477   0.0843   0.0641   0.0476   0.0712   2.7965   0.9546   2.4612   0.9753 0.3353527 1.364708 
1 1 1   27   22   47 o   2.8478   0.6534   0.0884   0.0434   0.0653   0.0615   0.1114   0.0613   2.5628   0.9289   3.1328   0.9191 -0.5700717 1.306720 
1 1 1   27   23    0 o   2.8015   1.3551  -0.1383   0.3211  -0.1383   0.3211  -0.1383   0.3211   2.8015   1.9164   2.8015   1.9164 0.000000 0.000000 
1 1 1   27   23    1 o   16.342   0.7469   2.7355   0.2438   2.5488   0.3367   2.9411   0.3534   15.752   1.0688   16.932   1.0435 -1.179482 1.493756 
1 1 1   27   23    2 o   5.7893   1.4977   0.3146   0.2286   0.2105   0.3110   0.4369   0.3371   5.2019   2.0451   6.3766   2.1887 -1.174714 2.995440 
1 1 1   27   23    3 o   11.853   1.0483   1.4788   0.2479   1.4647   0.3386   1.4951   0.3640   11.812   1.4333   11.894   1.5303 -0.8226967E-01 2.096674 
1 1 1   27   23    4 o   7.0678   1.4747   0.5666   0.2219   0.5569   0.2981   0.5787   0.3322   7.0102   2.0174   7.1254   2.1514 -0.1152296 2.949329 
1 1 1   27   23    5 o   14.344   0.8007   2.1291   0.2287   2.1858   0.3116   2.0629   0.3366   14.576   1.0688   14.112   1.1927 0.4638615 1.601495 
1 1 1   27   23    6 o   15.293   0.7313   2.4202   0.2219   2.5986   0.3036   2.2156   0.3251   15.933   0.9529   14.652   1.1095 1.280995 1.462525 
1 1 1   27   23    7 o   7.5256   1.3866   0.6339   0.2143   0.4601   0.2892   0.8458   0.3193   6.4050   2.0220   8.6463   1.8979 -2.241375 2.773234 
1 1 1   27   23    8 o   32.547   0.4124   10.701   0.2676   10.807   0.3660   10.579   0.3924   32.733   0.5590   32.361   0.6064 0.3717422 0.8247297 
1 1 1   27   23    9 o   6.7852   1.3688   0.5230   0.1970   0.6307   0.2828   0.4214   0.2746   7.4271   1.8970   6.1433   1.9737 1.283814 2.737503 
1 1 1   27   23   10 o   6.9634   1.2918   0.5544   0.1871   0.7125   0.2633   0.3929   0.2661   7.9737   1.7011   5.9530   1.9446 2.020649 2.583621 
1 1 1   27   23   11 o   10.808   0.8729   1.2280   0.1878   1.3242   0.2616   1.1256   0.2698   11.275   1.1602   10.340   1.3045 0.9346361 1.745800 
1 1 1   27   23   12 o   17.173   0.6220   3.0096   0.2051   2.9766   0.2561   3.0687   0.3427   17.100   0.7488   17.247   0.9935 -0.1471138 1.244024 
1 1 1   27   23   13 o   11.240   0.7862   1.3226   0.1756   1.4094   0.2409   1.2241   0.2566   11.667   1.0322   10.814   1.1863 0.8531990 1.572497 
1 1 1   27   23   14 o   11.410   0.7596   1.3477   0.1729   1.2214   0.2362   1.4933   0.2536   10.831   1.0905   11.989   1.0578 -1.158916 1.519269 
1 1 1   27   23   15 f   12.069   0.7051   1.5096   0.1699   1.5145   0.2338   1.5042   0.2474   12.102   0.9657   12.035   1.0277 0.6719780E-01 1.410261 
1 1 1   27   23   16 o   9.3611   0.8733   0.9335   0.1623   1.0060   0.2233   0.8523   0.2363   9.7872   1.1409   8.9350   1.3225 0.8522587 1.746622 
1 1 1   27   23   17 o   3.7987   1.1419   0.0222   0.1577   0.1348   0.2162  -0.1057   0.2306   4.2376   1.6928   3.3599   1.5329 0.8777454 2.283728 
1 1 1   27   23   18 o   7.9775   0.9837   0.6961   0.1532   0.6225   0.2110   0.7781   0.2227   7.4466   1.4691   8.5085   1.3087 -1.061831 1.967436 
1 1 1   27   23   19 o   3.1655   1.0240  -0.1065   0.1477  -0.0422   0.2041  -0.1772   0.2141   3.3414   1.4921   2.9897   1.4030 0.3516254 2.048082 
1 1 1   27   23   20 o   11.284   0.6488   1.3253   0.1463   1.3089   0.2020   1.3433   0.2121   11.219   0.9002   11.348   0.9344 -0.1294861 1.297531 
1 1 1   27   23   21 o   12.203   0.5773   1.5433   0.1406   1.5837   0.1944   1.4992   0.2036   12.386   0.7848   12.020   0.8469 0.3658257 1.154590 
1 1 1   27   23   22 f   4.2091   1.1396   0.1683   0.1341   0.1745   0.1844   0.1613   0.1954   4.2262   1.5960   4.1921   1.6270 0.3411722E-01 2.279129 
1 1 1   27   23   23 o   5.3470   1.1348   0.3368   0.1312   0.2957   0.1802   0.3832   0.1915   5.0272   1.5972   5.6669   1.6126 -0.6396742 2.269698 
1 1 1   27   23   24 o   3.5582   1.0244   0.0564   0.1236   0.1791   0.1708  -0.0784   0.1790   4.1706   1.5441   2.9459   1.3465 1.224634 2.048769 
1 1 1   27   23   25 o   3.0996   0.9636  -0.0151   0.1183   0.0552   0.1636  -0.0922   0.1714   3.3809   1.4224   2.8184   1.3002 0.5625436 1.927107 
1 1 1   27   23   26 o   9.2308   0.6173   0.8995   0.1138   0.9162   0.1574   0.8812   0.1646   9.3367   0.8428   9.1248   0.9022 0.2118979 1.234610 
1 1 1   27   23   27 o   5.3420   1.0622   0.3365   0.1185   0.4465   0.1840   0.2584   0.1550   6.0407   1.5223   4.6433   1.4819 1.397362 2.124454 
1 1 1   27   23   28 o   2.9936   0.8969  -0.0471   0.1071   0.1566   0.1539  -0.2386   0.1492   3.8452   1.4564   2.1420   1.0471 1.703195 1.793701 
1 1 1   27   23   29 o   3.4140   0.9493   0.1001   0.0987   0.1689   0.1387   0.0296   0.1405   3.8503   1.3956   2.9776   1.2872 0.8727801 1.898529 
1 1 1   27   23   30 o   3.1292   0.9323   0.0532   0.1009  -0.0005   0.1372   0.1167   0.1491   2.7739   1.2316   3.4844   1.3999 -0.7104993 1.864542 
1 1 1   27   23   31 o   3.3392   0.9442   0.1097   0.0952   0.1063   0.1311   0.1134   0.1384   3.3004   1.3182   3.3780   1.3522 -0.7763147E-01 1.888408 
1 1 1   27   23   32 o   4.1424   0.9451   0.2148   0.0895   0.1875   0.1244   0.2441   0.1289   3.9002   1.3299   4.3847   1.3432 -0.4845710 1.890184 
1 1 1   27   23   33 o   6.8552   0.6292   0.5163   0.0862   0.4969   0.1212   0.5362   0.1228   6.7163   0.9020   6.9942   0.8776 -0.2779675 1.258487 
1 1 1   27   23   34 o   4.1552   0.8617   0.2087   0.0810   0.1234   0.1135   0.2971   0.1155   3.3554   1.2554   4.9550   1.1807 -1.599581 1.723417 
1 1 1   27   23   35 o   2.7675   0.8173   0.0311   0.0793  -0.0382   0.1107   0.1041   0.1137   2.3310   1.0632   3.2041   1.2416 -0.8730884 1.634582 
1 1 1   27   23   36 o   2.1601   0.7058  -0.0554   0.0722  -0.0357   0.1007  -0.0763   0.1037   2.2329   1.0172   2.0872   0.9789 0.1456556 1.411667 
1 1 1   27   23   37 o   2.7236   0.7702   0.0462   0.0682   0.1105   0.0944  -0.0238   0.0985   3.1808   1.1515   2.2665   1.0233 0.9142554 1.540487 
1 1 1   27   23   38 o   4.0553   0.8064   0.1974   0.0683   0.1792   0.0952   0.2166   0.0979   3.8633   1.1488   4.2473   1.1320 -0.3840177 1.612785 
1 1 1   27   23   39 o   2.9174   0.7668   0.0827   0.0617   0.1210   0.0861   0.0424   0.0884   3.2602   1.1065   2.5746   1.0619 0.6855931 1.533616 
1 1 1   27   23   40 o   3.8232   0.7248   0.1716   0.0568   0.1867   0.0791   0.1555   0.0815   4.0092   0.9913   3.6372   1.0577 0.3719506 1.449690 
1 1 1   27   23   41 o   3.1821   0.7322   0.1140   0.0536   0.0969   0.0733   0.1336   0.0785   2.9730   1.0207   3.3912   1.0501 -0.4181504 1.464453 
1 1 1   27   23   42 o   4.1560   0.5989   0.1935   0.0481   0.1974   0.0679   0.1896   0.0681   4.2045   0.8371   4.1075   0.8566 0.9702253E-01 1.197726 
1 1 1   27   23   43 o   2.2499   0.6317   0.0210   0.0468   0.0767   0.0656  -0.0368   0.0668   2.7154   0.9624   1.7844   0.8187 0.9310341 1.263496 
1 1 1   27   23   44 o   3.4955   0.5886   0.1377   0.0406   0.1482   0.0570   0.1268   0.0579   3.6434   0.8043   3.3475   0.8597 0.2959437 1.177250 
1 1 1   27   23   45 o   2.8263   0.6230   0.0851   0.0402   0.1207   0.0593   0.0548   0.0547   3.2600   0.8863   2.3927   0.8757 0.8672562 1.245926 
1 1 1   27   24    0 o   8.9672   1.4067   0.9550   0.3114   0.9550   0.3114   0.9550   0.3114   8.9672   1.9894   8.9672   1.9894 0.000000 0.000000 
1 1 1   27   24    1 f   8.7960   1.2297   0.8775   0.2085   0.8294   0.2965   0.9246   0.2934   8.5172   1.7964   9.0747   1.6799 -0.5574913 2.459473 
1 1 1   27   24    2 o   7.4656   1.2559   0.6437   0.1866   0.5144   0.2661   0.7689   0.2618   6.6528   1.9029   8.2785   1.6396 -1.625726 2.511897 
1 1 1   27   24    3 o   5.1603   1.3515   0.2583   0.1856   0.2066   0.2503   0.3214   0.2766   4.8114   1.8471   5.5092   1.9733 -0.6977720 2.702915 
1 1 1   27   24    4 o   9.3331   1.0600   0.9810   0.1856   1.1327   0.2466   0.7826   0.2820   10.387   1.1871   8.2795   1.7565 2.107163 2.119969 
1 1 1   27   24    5 o   15.610   0.6442   2.5112   0.2009   2.5528   0.2792   2.4666   0.2893   15.756   0.8859   15.464   0.9354 0.2925692 1.288337 
1 1 1   27   24    6 o   9.9233   0.9137   1.0576   0.1787   1.1971   0.2459   0.9016   0.2601   10.684   1.1509   9.1623   1.4195 1.522063 1.827487 
1 1 1   27   24    7 o   13.276   0.6947   1.8306   0.1838   1.9931   0.2594   1.6668   0.2605   13.892   0.9337   12.661   1.0289 1.231200 1.389396 
1 1 1   27   24    8 o   18.394   0.5116   3.4515   0.1882   3.3704   0.2651   3.5339   0.2671   18.173   0.7294   18.614   0.7176 -0.4414597 1.023219 
1 1 1   27   24    9 o   5.0409   1.3532   0.2366   0.1891   0.3277   0.2821   0.1622   0.2547   5.5051   1.9907   4.5767   1.8336 0.9283862 2.706462 
1 1 1   27   24   10 o   17.046   0.5161   2.9711   0.1757   2.9958   0.2431   2.9439   0.2543   17.131   0.7097   16.962   0.7496 0.1690540 1.032254 
1 1 1   27   24   11 o   11.942   0.6932   1.4915   0.1648   1.5903   0.2277   1.3829   0.2387   12.388   0.9191   11.497   1.0381 0.8914690 1.386452 
1 1 1   27   24   12 o   7.8643   1.0771   0.7009   0.1638   0.7548   0.2180   0.6310   0.2481   8.3769   1.3013   7.3516   1.7167 1.025355 2.154206 
1 1 1   27   24   13 o   5.3609   1.2295   0.3293   0.1535   0.3974   0.2118   0.2538   0.2229   5.8294   1.7076   4.8924   1.7695 0.9370508 2.459077 
1 1 1   27   24   14 o   3.6361   1.1104   0.0155   0.1488  -0.0450   0.2052   0.0826   0.2162   3.3318   1.4918   3.9403   1.6451 -0.6084177 2.220720 
1 1 1   27   24   15 o   12.230   0.5969   1.5443   0.1457   1.4345   0.1998   1.6691   0.2130   11.764   0.8492   12.695   0.8390 -0.9307737 1.193772 
1 1 1   27   24   16 f   10.986   0.6291   1.2577   0.1380   1.2590   0.1895   1.2562   0.2012   11.007   0.8610   10.966   0.9174 0.4026413E-01 1.258158 
1 1 1   27   24   17 o   7.2748   0.9584   0.6018   0.1344   0.7288   0.1867   0.4651   0.1938   8.2488   1.1317   6.3007   1.5470 1.948090 1.916715 
1 1 1   27   24   18 o   4.4588   1.1399   0.2122   0.1306   0.2011   0.1794   0.2248   0.1906   4.3658   1.5865   4.5518   1.6372 -0.1859679 2.279735 
1 1 1   27   24   19 o   6.2172   1.0281   0.4527   0.1259   0.5044   0.1751   0.3972   0.1811   6.6433   1.3648   5.7912   1.5378 0.8520708 2.056101 
1 1 1   27   24   20 o   11.985   0.5232   1.4829   0.1252   1.4277   0.1709   1.5468   0.1839   11.752   0.7270   12.219   0.7526 -0.4662943 1.046362 
1 1 1   27   24   21 o   3.8633   1.0517   0.1318   0.1193   0.2063   0.1637   0.0474   0.1742   4.3126   1.5207   3.4139   1.4533 0.8986590 2.103484 
1 1 1   27   24   22 o   7.6868   0.7327   0.6362   0.1120   0.5543   0.1560   0.7234   0.1609   7.1461   1.0914   8.2275   0.9780 -1.081377 1.465491 
1 1 1   27   24   23 o   6.9042   0.7783   0.5218   0.1074   0.5214   0.1501   0.5223   0.1538   6.9087   1.0864   6.8996   1.1147 0.9141922E-02 1.556546 
1 1 1   27   24   24 o   3.2350   0.9595   0.0599   0.1049   0.0763   0.1464   0.0425   0.1504   3.3143   1.3666   3.1558   1.3471 0.1584792 1.918927 
1 1 1   27   24   25 o   7.1105   0.7110   0.5547   0.1010   0.5626   0.1399   0.5461   0.1459   7.1828   0.9738   7.0383   1.0363 0.1444826 1.422081 
1 1 1   27   24   26 o   5.7639   0.8861   0.3978   0.0992   0.3815   0.1430   0.4130   0.1377   5.6115   1.2988   5.9163   1.2057 -0.3048029 1.772202 
1 1 1   27   24   27 o   4.3844   0.9672   0.2422   0.0940   0.2488   0.1326   0.2355   0.1332   4.4434   1.3627   4.3254   1.3729 0.1179695 1.934325 
1 1 1   27   24   28 o   6.5987   0.6654   0.4839   0.0877   0.5098   0.1237   0.4577   0.1243   6.7980   0.9095   6.3993   0.9714 0.3986363 1.330700 
1 1 1   27   24   29 o   3.5276   0.9342   0.1393   0.0882   0.1249   0.1170   0.1584   0.1343   3.3783   1.2726   3.6769   1.3679 -0.2986157 1.868310 
1 1 1   27   24   30 o   6.6005   0.6203   0.4761   0.0818   0.4531   0.1119   0.5026   0.1198   6.4346   0.8693   6.7665   0.8852 -0.3318734 1.240664 
1 1 1   27   24   31 o   3.1496   0.8649   0.0981   0.0784   0.1159   0.1096   0.0794   0.1122   3.2813   1.2324   3.0178   1.2138 0.2634540 1.729768 
1 1 1   27   24   32 o   4.5889   0.7984   0.2522   0.0734   0.2087   0.1027   0.2978   0.1050   4.1430   1.1813   5.0349   1.0743 -0.8918319 1.596748 
1 1 1   27   24   33 o   5.8688   0.6743   0.3926   0.0747   0.2788   0.1048   0.5100   0.1064   4.8479   1.1054   6.8896   0.7725 -2.041729 1.348589 
1 1 1   27   24   34 o   5.9393   0.6020   0.3863   0.0709   0.4384   0.1000   0.3337   0.1005   6.3808   0.7840   5.4977   0.9138 0.8831248 1.204048 
1 1 1   27   24   35 o   3.1255   0.8455   0.0994   0.0739   0.1025   0.1029   0.0961   0.1061   3.1444   1.1911   3.1066   1.2004 0.3774786E-01 1.691009 
1 1 1   27   24   36 o   5.3903   0.6573   0.3261   0.0686   0.2715   0.0958   0.3835   0.0983   4.8359   1.0221   5.9448   0.8267 -1.108881 1.314569 
1 1 1   27   24   37 o   4.4340   0.7845   0.2368   0.0701   0.2755   0.0968   0.1940   0.1018   4.8700   1.0257   3.9980   1.1874 0.8720651 1.569029 
1 1 1   27   24   38 o   5.0127   0.5957   0.2772   0.0580   0.3123   0.0824   0.2426   0.0817   5.3958   0.7633   4.6296   0.9147 0.7661705 1.191367 
1 1 1   27   24   39 o   2.4317   0.7037   0.0374   0.0546   0.0243   0.0788   0.0495   0.0758   2.3442   0.9867   2.5192   1.0036 -0.1749845 1.407426 
1 1 1   27   24   40 o   2.6270   0.6829   0.0680   0.0471   0.0694   0.0662   0.0666   0.0671   2.6388   0.9633   2.6153   0.9681 0.2350068E-01 1.365726 
1 1 1   27   24   41 o   4.0283   0.5347   0.1768   0.0421   0.1912   0.0593   0.1620   0.0599   4.2461   0.6980   3.8106   0.8101 0.4355068 1.069373 
1 1 1   27   24   42 o   4.2936   0.4727   0.1939   0.0405   0.1786   0.0555   0.2113   0.0593   4.1116   0.6743   4.4755   0.6626 -0.3638868 0.9453643 
1 1 1   27   24   43 o   2.2045   0.6117   0.0350   0.0399   0.0168   0.0558   0.0541   0.0572   2.0053   0.8364   2.4038   0.8928 -0.3985081 1.223322 
1 1 1   27   25    0 o   3.4896   1.4429   0.1812   0.2333   0.1812   0.2333   0.1812   0.2333   3.4896   2.0405   3.4896   2.0405 0.000000 0.000000 
1 1 1   27   25    1 o   11.407   0.7223   1.3726   0.1639   1.2344   0.2338   1.5062   0.2299   10.807   1.0820   12.008   0.9573 -1.201281 1.444680 
1 1 1   27   25    2 o   6.3402   1.1733   0.4717   0.1504   0.4593   0.2078   0.4854   0.2179   6.2612   1.6398   6.4193   1.6784 -0.1580639 2.346532 
1 1 1   27   25    3 o   3.9677   1.1746   0.0754   0.1576   0.1383   0.2285   0.0184   0.2178   4.2673   1.7254   3.6682   1.5943 0.5991049 2.349218 
1 1 1   27   25    4 o   5.3424   1.1425   0.2949   0.1638   0.5822   0.2234  -0.0393   0.2409   7.0710   1.6144   3.6138   1.6171 3.457219 2.284967 
1 1 1   27   25    5 o   7.8959   1.0200   0.7034   0.1559   0.8415   0.2203   0.5651   0.2205   8.8331   1.2471   6.9588   1.6143 1.874225 2.039977 
1 1 1   27   25    6 o   5.4163   1.1971   0.3435   0.1438   0.3505   0.1983   0.3358   0.2089   5.4703   1.6642   5.3624   1.7212 0.1078639 2.394201 
1 1 1   27   25    7 o   8.9074   0.7975   0.8475   0.1417   0.8720   0.1959   0.8205   0.2053   9.0659   1.0804   8.7490   1.1734 0.3168736 1.595038 
1 1 1   27   25    8 o   6.0750   1.1151   0.4351   0.1395   0.5418   0.1964   0.3263   0.1983   6.8683   1.4722   5.2816   1.6754 1.586742 2.230287 
1 1 1   27   25    9 o   6.1980   1.0953   0.4499   0.1382   0.5775   0.1977   0.3278   0.1933   7.1108   1.4406   5.2853   1.6503 1.825544 2.190601 
1 1 1   27   25   10 o   4.0811   1.1508   0.1171   0.1459   0.0148   0.2012   0.2308   0.2120   3.5044   1.5278   4.6578   1.7213 -1.153319 2.301504 
1 1 1   27   25   11 o   3.7454   1.1143   0.0710   0.1422   0.0941   0.1962   0.0454   0.2063   3.8280   1.5807   3.6628   1.5710 0.1651978 2.228583 
1 1 1   27   25   12 o   11.912   0.6125   1.4959   0.1444   1.6251   0.1968   1.3451   0.2125   12.520   0.7857   11.305   0.9399 1.215368 1.225097 
1 1 1   27   25   13 o   8.3425   0.8878   0.7552   0.1454   0.7220   0.1870   0.8060   0.2312   8.1755   1.1435   8.5094   1.3582 -0.3338966 1.775501 
1 1 1   27   25   14 o   6.1221   1.0772   0.4486   0.1339   0.5560   0.1874   0.3367   0.1913   6.9499   1.3976   5.2943   1.6395 1.655605 2.154328 
1 1 1   27   25   15 o   3.5771   1.0689   0.0534   0.1329  -0.0055   0.1823   0.1203   0.1942   3.2439   1.4326   3.9103   1.5867 -0.6663806 2.137754 
1 1 1   27   25   16 o   11.990   0.5198   1.4923   0.1245   1.5347   0.1736   1.4474   0.1786   12.179   0.7127   11.802   0.7568 0.3767033 1.039526 
1 1 1   27   25   17 o   5.4909   1.0416   0.3577   0.1184   0.2781   0.1625   0.4478   0.1728   4.8286   1.5144   6.1532   1.4304 -1.324572 2.083161 
1 1 1   27   25   18 o   3.4963   1.0173   0.0801   0.1156   0.0330   0.1602   0.1312   0.1668   3.2078   1.3804   3.7847   1.4947 -0.5768950 2.034651 
1 1 1   27   25   19 o   3.4829   1.0028   0.0844   0.1120   0.0238   0.1547   0.1512   0.1625   3.1035   1.3462   3.8623   1.4868 -0.7587848 2.005650 
1 1 1   27   25   20 o   3.6313   1.0094   0.1257   0.1072   0.1164   0.1488   0.1358   0.1546   3.5571   1.4094   3.7056   1.4453 -0.1485472 2.018716 
1 1 1   27   25   21 o   4.9669   0.9746   0.3043   0.1013   0.3500   0.1418   0.2566   0.1447   5.3765   1.3258   4.5573   1.4288 0.8192368 1.949124 
1 1 1   27   25   22 o   3.3407   0.9525   0.0988   0.0981   0.0932   0.1400   0.1042   0.1374   3.3121   1.3460   3.3693   1.3481 -0.5726385E-01 1.905006 
1 1 1   27   25   23 o   6.1374   0.7872   0.4396   0.0934   0.5070   0.1303   0.3684   0.1340   6.7636   0.9634   5.5112   1.2453 1.252376 1.574465 
1 1 1   27   25   24 o   2.9699   0.8895   0.0534   0.0914   0.0373   0.1259   0.0714   0.1330   2.8479   1.2244   3.0918   1.2905 -0.2439656 1.778981 
1 1 1   27   25   25 o   7.8508   0.5526   0.6631   0.0868   0.6482   0.1216   0.6786   0.1239   7.7595   0.7833   7.9421   0.7797 -0.1826348 1.105245 
1 1 1   27   25   26 o   4.2837   0.9037   0.2287   0.0839   0.2594   0.1181   0.1974   0.1193   4.5754   1.2535   3.9919   1.3019 0.5834317 1.807310 
1 1 1   27   25   27 o   3.6907   0.8821   0.1530   0.0826   0.2423   0.1195   0.0715   0.1142   4.4063   1.2803   2.9752   1.2137 1.431090 1.764100 
1 1 1   27   25   28 o   3.2768   0.8802   0.1124   0.0794   0.0950   0.1073   0.1334   0.1181   3.1048   1.2056   3.4489   1.2828 -0.3441334 1.760405 
1 1 1   27   25   29 o   3.4338   0.8435   0.1306   0.0736   0.0750   0.1026   0.1895   0.1057   2.9265   1.1669   3.9411   1.2182 -1.014645 1.686913 
1 1 1   27   25   30 o   5.8381   0.6502   0.3767   0.0759   0.3719   0.1061   0.3817   0.1086   5.8030   0.9145   5.8732   0.9247 -0.7019949E-01 1.300499 
1 1 1   27   25   31 o   3.6810   0.8429   0.1593   0.0729   0.1100   0.1021   0.2106   0.1042   3.2047   1.1925   4.1572   1.1915 -0.9525299 1.685720 
1 1 1   27   25   32 o   3.3004   0.7916   0.1122   0.0697   0.1996   0.0976   0.0209   0.0997   4.0691   1.1488   2.5316   1.0893 1.537532 1.583132 
1 1 1   27   25   33 o   3.9237   0.8239   0.1857   0.0693   0.1856   0.0974   0.1858   0.0985   3.9246   1.1611   3.9228   1.1692 0.1817465E-02 1.647768 
1 1 1   27   25   34 o   2.4648   0.7387   0.0257   0.0633   0.0360   0.0882   0.0147   0.0908   2.5250   1.0523   2.4045   1.0369 0.1205394 1.477341 
1 1 1   27   25   35 o   2.4549   0.7099   0.0291   0.0579   0.0769   0.0819  -0.0186   0.0819   2.8117   1.0634   2.0981   0.9408 0.7136402 1.419835 
1 1 1   27   25   36 o   2.3846   0.7014   0.0214   0.0570  -0.0183   0.0785   0.0654   0.0828   2.0558   0.9214   2.7135   1.0578 -0.6577287 1.402833 
1 1 1   27   25   37 o   2.4195   0.6902   0.0410   0.0515   0.0321   0.0732   0.0497   0.0725   2.3471   0.9670   2.4918   0.9850 -0.1446311 1.380328 
1 1 1   27   25   38 o   2.2259   0.6519   0.0145   0.0500   0.0601   0.0711  -0.0301   0.0703   2.5769   0.9860   1.8749   0.8530 0.7019874 1.303784 
1 1 1   27   25   39 o   4.0533   0.5873   0.1792   0.0469   0.2374   0.0698   0.1315   0.0632   4.7139   0.7404   3.3928   0.9118 1.321048 1.174569 
1 1 1   27   25   40 o   2.9107   0.6578   0.0931   0.0446   0.0627   0.0639   0.1220   0.0623   2.5509   0.9446   3.2705   0.9158 -0.7196360 1.315631 
1 1 1   27   25   41 o   2.4414   0.6437   0.0532   0.0421   0.0731   0.0642   0.0382   0.0558   2.6671   0.9511   2.2157   0.8678 0.4513793 1.287498 
1 1 1   27   26    0 f   11.605   0.5257   1.3866   0.1711   1.3866   0.1711   1.3866   0.1711   11.605   0.7434   11.605   0.7434 0.000000 0.000000 
1 1 1   27   26    1 o   4.0372   1.0975   0.1511   0.1273   0.0888   0.1843   0.2080   0.1761   3.7016   1.5304   4.3727   1.5736 -0.6710918 2.195072 
1 1 1   27   26    2 o   8.1614   0.7571   0.7166   0.1232   0.6599   0.1752   0.7719   0.1732   7.8148   1.1209   8.5079   1.0179 -0.6930480 1.514167 
1 1 1   27   26    3 o   8.2443   0.7544   0.7279   0.1242   0.7665   0.1811   0.6936   0.1708   8.4474   1.0718   8.0412   1.0618 0.4062557 1.508754 
1 1 1   27   26    4 o   3.6692   1.0575   0.0813   0.1258   0.1691   0.1810  -0.0009   0.1750   4.1299   1.5749   3.2084   1.4117 0.9215627 2.115006 
1 1 1   27   26    5 o   4.0810   1.1030   0.1489   0.1323   0.2514   0.1834   0.0378   0.1910   4.6708   1.6130   3.4912   1.5048 1.179608 2.205919 
1 1 1   27   26    6 o   4.8217   1.1229   0.2740   0.1256   0.2861   0.1743   0.2611   0.1811   4.9121   1.5716   4.7313   1.6043 0.1808310 2.245836 
1 1 1   27   26    7 o   8.1486   0.7962   0.7219   0.1296   0.6947   0.1849   0.7481   0.1817   7.9788   1.1588   8.3183   1.0921 -0.3395605 1.592305 
1 1 1   27   26    8 o   9.8741   0.6612   1.0372   0.1301   0.9688   0.1870   1.1015   0.1813   9.5290   0.9810   10.219   0.8869 -0.6903038 1.322448 
1 1 1   27   26    9 o   10.375   0.6312   1.1358   0.1307   1.1696   0.1918   1.1064   0.1787   10.506   0.9126   10.243   0.8723 0.2630587 1.262445 
1 1 1   27   26   10 o   4.5014   1.0474   0.2256   0.1157   0.1159   0.1612   0.3424   0.1663   3.6775   1.4640   5.3253   1.4984 -1.647836 2.094895 
1 1 1   27   26   11 o   12.301   0.4678   1.5633   0.1149   1.5455   0.1581   1.5832   0.1674   12.237   0.6459   12.366   0.6769 -0.1293030 0.9355921 
1 1 1   27   26   12 o   5.7521   1.0028   0.4006   0.1149   0.4363   0.1560   0.3583   0.1700   6.1021   1.3160   5.4021   1.5134 0.7000356 2.005552 
1 1 1   27   26   13 o   10.340   0.5270   1.1217   0.1088   1.1771   0.1521   1.0638   0.1556   10.620   0.7161   10.061   0.7734 0.5593224 1.054020 
1 1 1   27   26   14 o   3.5001   1.0022   0.1012   0.1087   0.0824   0.1483   0.1229   0.1598   3.3498   1.3774   3.6505   1.4560 -0.3006394 2.004337 
1 1 1   27   26   15 o   3.3659   0.9671   0.0914   0.1018   0.0736   0.1412   0.1108   0.1470   3.2371   1.3390   3.4947   1.3957 -0.2575302 1.934175 
1 1 1   27   26   16 o   5.5072   0.9228   0.3680   0.1003   0.3981   0.1396   0.3358   0.1443   5.7915   1.2411   5.2229   1.3659 0.5686193 1.845549 
1 1 1   27   26   17 o   2.9662   0.9075   0.0155   0.1029   0.0951   0.1440  -0.0675   0.1471   3.3403   1.3626   2.5920   1.1991 0.7483022 1.815092 
1 1 1   27   26   18 o   3.5789   0.9720   0.1343   0.1004   0.1893   0.1408   0.0774   0.1433   3.9468   1.4086   3.2110   1.3398 0.7358608 1.944052 
1 1 1   27   26   19 o   6.4946   0.7733   0.4879   0.0975   0.4218   0.1354   0.5592   0.1406   5.9350   1.1827   7.0542   0.9965 -1.119173 1.546574 
1 1 1   27   26   20 o   4.7394   0.9402   0.2858   0.0939   0.3299   0.1309   0.2391   0.1348   5.1560   1.2747   4.3229   1.3824 0.8330851 1.880380 
1 1 1   27   26   21 o   3.2693   0.9225   0.0988   0.0919   0.0601   0.1265   0.1420   0.1338   2.9839   1.2528   3.5546   1.3544 -0.5707598 1.844932 
1 1 1   27   26   22 o   2.6650   0.8440  -0.0092   0.0923  -0.0289   0.1247   0.0147   0.1372   2.5103   1.1404   2.8198   1.2445 -0.3095477 1.687980 
1 1 1   27   26   23 o   2.6473   0.8239   0.0053   0.0854  -0.0287   0.1207   0.0394   0.1208   2.4729   1.1230   2.8217   1.2059 -0.3487222 1.647849 
1 1 1   27   26   24 o   3.3098   0.8811   0.1151   0.0810   0.0761   0.1142   0.1545   0.1148   3.0058   1.2179   3.6138   1.2737 -0.6079824 1.762274 
1 1 1   27   26   25 o   6.4660   0.6068   0.4582   0.0778   0.3958   0.1101   0.5206   0.1100   5.9837   0.9196   6.9483   0.7918 -0.9646015 1.213517 
1 1 1   27   26   26 o   8.6706   0.4590   0.7912   0.0796   0.8055   0.1133   0.7773   0.1118   8.7489   0.6476   8.5924   0.6506 0.1565256 0.9179201 
1 1 1   27   26   27 o   3.3484   0.8835   0.1140   0.0821   0.1793   0.1199   0.0565   0.1126   3.8308   1.3052   2.8659   1.1912 0.9649835 1.767020 
1 1 1   27   26   28 o   2.5531   0.7731  -0.0093   0.0756   0.0936   0.1103  -0.1002   0.1037   3.1091   1.2193   1.9970   0.9509 1.112151 1.546222 
1 1 1   27   26   29 o   2.9238   0.8149   0.0728   0.0725   0.1140   0.0990   0.0252   0.1064   3.2281   1.1780   2.6195   1.1262 0.6086154 1.629701 
1 1 1   27   26   30 o   2.3347   0.7275  -0.0145   0.0678  -0.0647   0.0932   0.0418   0.0988   2.0098   0.9393   2.6596   1.1112 -0.6498873 1.455052 
1 1 1   27   26   31 o   4.4737   0.7003   0.2317   0.0610   0.2421   0.0850   0.2206   0.0877   4.6001   0.9557   4.3473   1.0239 0.2527518 1.400587 
1 1 1   27   26   32 o   2.6331   0.7342   0.0582   0.0569   0.0607   0.0805   0.0557   0.0803   2.6552   1.0414   2.6111   1.0353 0.4409385E-01 1.468461 
1 1 1   27   26   33 o   3.0908   0.7333   0.1070   0.0535   0.1106   0.0761   0.1035   0.0752   3.1304   1.0401   3.0512   1.0341 0.7926011E-01 1.466673 
1 1 1   27   26   34 o   2.1192   0.6515   0.0028   0.0515  -0.0012   0.0723   0.0069   0.0733   2.0848   0.9123   2.1537   0.9303 -0.6894398E-01 1.302954 
1 1 1   27   26   35 o   3.3644   0.6665   0.1306   0.0482   0.1661   0.0666   0.0917   0.0697   3.8261   0.8869   2.9028   0.9952 0.9233732 1.333088 
1 1 1   27   26   36 o   2.4669   0.6563   0.0511   0.0459   0.0849   0.0648   0.0172   0.0649   2.8067   0.9601   2.1270   0.8953 0.6796594 1.312698 
1 1 1   27   26   37 o   2.5813   0.6554   0.0663   0.0437   0.0829   0.0615   0.0494   0.0620   2.7698   0.9346   2.3928   0.9191 0.3769441 1.310869 
1 1 1   27   26   38 o   4.0520   0.4961   0.1764   0.0394   0.1740   0.0554   0.1788   0.0561   3.9927   0.7200   4.1112   0.6827 -0.1185429 0.9922303 
1 1 1   27   27    0 o   2.2591   1.0256   0.0373   0.1438   0.0373   0.1438   0.0373   0.1438   2.2591   1.4504   2.2591   1.4504 0.000000 0.000000 
1 1 1   27   27    1 o   6.4292   0.8094   0.4687   0.1017   0.4366   0.1438   0.5008   0.1437   6.1279   1.2168   6.7305   1.0677 -0.6025634 1.618836 
1 1 1   27   27    2 o   3.0208   0.9295   0.0175   0.1064  -0.0314   0.1544   0.0617   0.1468   2.8287   1.2788   3.2129   1.3493 -0.3841641 1.859043 
1 1 1   27   27    3 o   5.3060   0.9558   0.3407   0.1022   0.3839   0.1464   0.2997   0.1426   5.6616   1.3165   4.9504   1.3860 0.7112103 1.911631 
1 1 1   27   27    4 o   4.7986   0.9951   0.2830   0.1019   0.2598   0.1427   0.3072   0.1455   4.5998   1.4145   4.9975   1.4001 -0.3977323 1.990248 
1 1 1   27   27    5 f   2.9481   0.9112   0.0100   0.1037   0.0585   0.1434  -0.0432   0.1501   3.1602   1.3306   2.7359   1.2452 0.4243021 1.822376 
1 1 1   27   27    6 o   3.9037   1.0058   0.1727   0.1025   0.1441   0.1420   0.2037   0.1480   3.6809   1.3976   4.1265   1.4468 -0.4455962 2.011590 
1 1 1   27   27    7 o   3.7391   0.9949   0.1437   0.1053   0.0662   0.1488   0.2215   0.1491   3.2240   1.3565   4.2541   1.4558 -1.030055 1.989794 
1 1 1   27   27    8 o   3.2429   0.9564   0.0685   0.1047   0.1200   0.1477   0.0165   0.1484   3.5239   1.4017   2.9619   1.3015 0.5620215 1.912713 
1 1 1   27   27    9 o   3.8632   0.9990   0.1642   0.1048   0.2485   0.1503   0.0844   0.1463   4.4355   1.4617   3.2909   1.3622 1.144633 1.997989 
1 1 1   27   27   10 o   3.6773   0.9841   0.1493   0.1013   0.1882   0.1384   0.1043   0.1487   3.9492   1.3975   3.4055   1.3861 0.5436838 1.968285 
1 1 1   27   27   11 o   9.9010   0.5248   1.0445   0.1038   1.0190   0.1488   1.0686   0.1449   9.7672   0.7618   10.035   0.7221 -0.2676153 1.049651 
1 1 1   27   27   12 o   3.6745   1.0004   0.1509   0.1039   0.1205   0.1430   0.1849   0.1513   3.4491   1.3771   3.9000   1.4516 -0.4509323 2.000836 
1 1 1   27   27   13 o   3.8993   0.9860   0.1852   0.0991   0.1380   0.1404   0.2321   0.1399   3.5456   1.3787   4.2530   1.4100 -0.7073812 1.972015 
1 1 1   27   27   14 o   4.6272   0.9550   0.2732   0.0937   0.2790   0.1271   0.2663   0.1389   4.7117   1.3048   4.5428   1.3948 0.1689315 1.909963 
1 1 1   27   27   15 o   4.7542   0.8994   0.2808   0.0872   0.2665   0.1207   0.2964   0.1261   4.6297   1.2667   4.8788   1.2772 -0.2491260 1.798858 
1 1 1   27   27   16 o   4.6062   0.9009   0.2622   0.0871   0.2057   0.1196   0.3259   0.1270   4.0658   1.3019   5.1467   1.2455 -1.080846 1.801715 
1 1 1   27   27   17 o   3.6471   0.9157   0.1577   0.0840   0.1544   0.1166   0.1612   0.1212   3.6161   1.2825   3.6781   1.3075 -0.6193924E-01 1.831484 
1 1 1   27   27   18 o   3.8644   0.9103   0.1824   0.0826   0.1638   0.1154   0.2019   0.1183   3.6954   1.2792   4.0334   1.2954 -0.3379140 1.820568 
1 1 1   27   27   19 o   2.6803   0.8121   0.0174   0.0809   0.0781   0.1129  -0.0469   0.1161   3.0121   1.2148   2.3485   1.0782 0.6635923 1.624228 
1 1 1   27   27   20 o   5.7368   0.6746   0.3702   0.0756   0.3764   0.1044   0.3634   0.1097   5.8516   0.8921   5.6219   1.0121 0.2297411 1.349170 
1 1 1   27   27   21 f   2.6987   0.7938   0.0299   0.0751   0.0978   0.1051  -0.0412   0.1075   3.1149   1.1965   2.2824   1.0434 0.8324220 1.587514 
1 1 1   27   27   22 o   2.6123   0.7989   0.0190   0.0772   0.0405   0.1084  -0.0031   0.1100   2.7305   1.1535   2.4942   1.1057 0.2362309 1.597868 
1 1 1   27   27   23 o   5.4111   0.7709   0.3432   0.0806   0.3185   0.1114   0.3704   0.1167   5.1889   1.1063   5.6333   1.0740 -0.4443512 1.541813 
1 1 1   27   27   24 o   3.2569   0.8733   0.0932   0.0835   0.1879   0.1225   0.0109   0.1142   3.9046   1.3195   2.6093   1.1443 1.295365 1.746574 
1 1 1   27   27   25 o   3.7439   0.8798   0.1680   0.0779   0.2006   0.1109   0.1364   0.1094   4.0364   1.2481   3.4514   1.2403 0.5849578 1.759576 
1 1 1   27   27   26 o   5.1246   0.7501   0.3072   0.0744   0.3335   0.1055   0.2812   0.1049   5.3774   1.0177   4.8718   1.1022 0.5056648 1.500207 
1 1 1   27   27   27 o   2.5560   0.7767   0.0201   0.0723   0.0445   0.1001  -0.0067   0.1047   2.6893   1.1207   2.4226   1.0758 0.2667391 1.553490 
1 1 1   27   27   28 o   2.3054   0.7171  -0.0106   0.0648  -0.0485   0.0875   0.0357   0.0966   2.0115   0.9283   2.5993   1.0931 -0.5877926 1.434102 
1 1 1   27   27   29 o   2.3775   0.7117   0.0135   0.0605  -0.0317   0.0851   0.0596   0.0859   2.0668   0.9399   2.6882   1.0691 -0.6214540 1.423470 
1 1 1   27   27   30 o   3.1589   0.7606   0.1109   0.0577   0.0943   0.0789   0.1300   0.0845   2.9651   1.0548   3.3527   1.0960 -0.3876057 1.521125 
1 1 1   27   27   31 o   1.8764   0.6161  -0.0591   0.0563  -0.0975   0.0794  -0.0202   0.0800   1.6898   0.8114   2.0631   0.9272 -0.3733083 1.232117 
1 1 1   27   27   32 o   2.3662   0.6844   0.0303   0.0526   0.0010   0.0735   0.0610   0.0752   2.1154   0.9229   2.6171   1.0107 -0.5016165 1.368701 
1 1 1   27   27   33 o   2.3860   0.6735   0.0398   0.0492   0.0186   0.0693   0.0612   0.0698   2.1928   0.9243   2.5791   0.9798 -0.3863175 1.346976 
1 1 1   27   27   34 o   1.8932   0.6001  -0.0234   0.0477  -0.0524   0.0667   0.0068   0.0683   1.6971   0.7938   2.0892   0.9001 -0.3921375 1.200115 
1 1 1   27   27   35 o   2.6100   0.5952   0.0602   0.0416  -0.0079   0.0586   0.1292   0.0590   1.8442   0.8136   3.3757   0.8689 -1.531467 1.190382 
1 1 1   27   28    0 o   2.3487   1.0205   0.0736   0.1281   0.0736   0.1281   0.0736   0.1281   2.3487   1.4432   2.3487   1.4432 0.000000 0.000000 
1 1 1   27   28    1 o   4.3148   0.9421   0.2351   0.0895   0.2512   0.1269   0.2191   0.1263   4.4587   1.3262   4.1709   1.3383 0.2878118 1.884103 
1 1 1   27   28    2 o   3.2661   0.9126   0.1000   0.0899   0.1492   0.1284   0.0525   0.1260   3.5966   1.3374   2.9356   1.2422 0.6610239 1.825255 
1 1 1   27   28    3 o   2.3681   0.7867  -0.0896   0.0941  -0.0633   0.1415  -0.1105   0.1260   2.5260   1.1714   2.2102   1.0504 0.3158445 1.573408 
1 1 1   27   28    4 o   3.0239   0.8887   0.0669   0.0890   0.0489   0.1249   0.0854   0.1268   2.9066   1.2337   3.1411   1.2796 -0.2345276 1.777445 
1 1 1   27   28    5 o   6.2843   0.7315   0.4512   0.0892   0.3887   0.1242   0.5179   0.1283   5.7381   1.1219   6.8306   0.9389 -1.092458 1.462977 
1 1 1   27   28    6 o   3.5284   0.9224   0.1358   0.0914   0.2048   0.1243   0.0548   0.1347   4.0491   1.3293   3.0077   1.2792 1.041412 1.844813 
1 1 1   27   28    7 o   2.3917   0.7826  -0.0674   0.0891  -0.1193   0.1234  -0.0108   0.1288   2.1543   1.0290   2.6292   1.1794 -0.4748290 1.565176 
1 1 1   27   28    8 o   8.2010   0.5340   0.7226   0.0872   0.7747   0.1217   0.6677   0.1251   8.5352   0.7130   7.8668   0.7950 0.6684060 1.067948 
1 1 1   27   28    9 o   6.3426   0.6904   0.4499   0.0875   0.4565   0.1261   0.4439   0.1216   6.3783   0.9889   6.3069   0.9637 0.7134104E-01 1.380818 
1 1 1   27   28   10 o   3.7668   0.9163   0.1687   0.0854   0.1196   0.1195   0.2201   0.1222   3.3447   1.2785   4.1889   1.3129 -0.8442621 1.832524 
1 1 1   27   28   11 o   3.2908   0.9080   0.1109   0.0863   0.1118   0.1205   0.1099   0.1236   3.2910   1.2777   3.2906   1.2906 0.4746914E-03 1.816047 
1 1 1   27   28   12 o   4.3666   0.9338   0.2405   0.0888   0.2648   0.1252   0.2160   0.1261   4.5890   1.3033   4.1441   1.3378 0.4449315 1.867681 
1 1 1   27   28   13 o   5.5989   0.7649   0.3664   0.0826   0.3561   0.1151   0.3774   0.1185   5.5164   1.0815   5.6815   1.0819 -0.1650949 1.529713 
1 1 1   27   28   14 o   5.1316   0.8102   0.3140   0.0808   0.3020   0.1099   0.3280   0.1193   5.0413   1.1196   5.2219   1.1713 -0.1806440 1.620301 
1 1 1   27   28   15 o   2.4355   0.7874  -0.0401   0.0862  -0.0147   0.1170  -0.0703   0.1276   2.5023   1.1231   2.3686   1.1038 0.1337018 1.574742 
1 1 1   27   28   16 o   8.6598   0.4609   0.7848   0.0796   0.7060   0.1081   0.8779   0.1175   8.1825   0.6608   9.1371   0.6428 -0.9546566 0.9218336 
1 1 1   27   28   17 o   6.8600   0.6208   0.5185   0.0840   0.4278   0.1185   0.6103   0.1192   6.1970   0.9559   7.5229   0.7923 -1.325892 1.241567 
1 1 1   27   28   18 o   5.2534   0.7506   0.3226   0.0762   0.3056   0.1084   0.3392   0.1070   5.0866   1.0971   5.4201   1.0246 -0.3334770 1.501137 
1 1 1   27   28   19 o   3.7945   0.8863   0.1749   0.0782   0.1845   0.1088   0.1646   0.1126   3.8870   1.2420   3.7021   1.2648 0.1848366 1.772609 
1 1 1   27   28   20 o   4.0454   0.8350   0.1895   0.0801   0.0751   0.1111   0.3134   0.1156   2.9799   1.2039   5.1109   1.1576 -2.131014 1.670092 
1 1 1   27   28   21 o   2.3762   0.7440  -0.0209   0.0729  -0.0839   0.1027   0.0429   0.1034   2.0465   0.9631   2.7059   1.1342 -0.6594813 1.487967 
1 1 1   27   28   22 o   3.1520   0.8228   0.1053   0.0694   0.1294   0.0965   0.0796   0.0998   3.3607   1.1691   2.9433   1.1580 0.4173973 1.645571 
1 1 1   27   28   23 o   2.9507   0.8287   0.0772   0.0734   0.0621   0.1057   0.0913   0.1022   2.8533   1.1662   3.0482   1.1778 -0.1948633 1.657450 
1 1 1   27   28   24 o   2.5612   0.7512   0.0384   0.0636   0.0556   0.0887   0.0202   0.0912   2.6779   1.0781   2.4446   1.0464 0.2332969 1.502477 
1 1 1   27   28   25 o   2.5043   0.7185   0.0377   0.0579   0.0758   0.0815  -0.0011   0.0822   2.7990   1.0601   2.2096   0.9700 0.5893931 1.436903 
1 1 1   27   28   26 o   2.1248   0.6708  -0.0151   0.0581  -0.0228   0.0806  -0.0067   0.0838   2.0569   0.9273   2.1927   0.9695 -0.1358230 1.341563 
1 1 1   27   28   27 o   2.5946   0.7127   0.0585   0.0530   0.0523   0.0735   0.0652   0.0766   2.5232   0.9933   2.6659   1.0223 -0.1426456 1.425388 
1 1 1   27   28   28 o   3.0863   0.7053   0.1062   0.0502   0.0838   0.0697   0.1303   0.0724   2.8140   0.9924   3.3585   1.0024 -0.5444937 1.410550 
1 1 1   27   28   29 f   2.2009   0.6537   0.0160   0.0492  -0.0068   0.0670   0.0426   0.0724   1.9747   0.8707   2.4272   0.9754 -0.4524860 1.307498 
1 1 1   27   28   30 o   3.3556   0.6511   0.1283   0.0466   0.1701   0.0660   0.0868   0.0658   3.8792   0.8718   2.8321   0.9672 1.047115 1.302111 
1 1 1   27   28   31 o   3.7009   0.5986   0.1538   0.0434   0.1317   0.0601   0.1779   0.0628   3.4055   0.8775   3.9964   0.8143 -0.5908403 1.197168 
1 1 1   27   28   32 o   1.8971   0.5924  -0.0090   0.0443   0.0017   0.0615  -0.0204   0.0638   1.9586   0.8492   1.8355   0.8263 0.1231420 1.184852 
1 1 1   27   29    0 o   2.0602   0.9169   0.0428   0.1097   0.0428   0.1097   0.0428   0.1097   2.0602   1.2967   2.0602   1.2967 0.000000 0.000000 
1 1 1   27   29    1 o   6.5162   0.5928   0.4660   0.0762   0.3897   0.1091   0.5386   0.1064   5.9381   0.9186   7.0944   0.7496 -1.156321 1.185659 
1 1 1   27   29    2 o   3.1918   0.8639   0.1051   0.0772   0.1065   0.1098   0.1037   0.1087   3.2053   1.2253   3.1783   1.2181 0.2704668E-01 1.727748 
1 1 1   27   29    3 o   2.9529   0.8448   0.0717   0.0776   0.0531   0.1096   0.0904   0.1099   2.8219   1.1742   3.0839   1.2148 -0.2620332 1.689525 
1 1 1   27   29    4 o   3.6724   0.8947   0.1589   0.0799   0.1903   0.1180   0.1323   0.1085   3.9295   1.2949   3.4152   1.2349 0.5143130 1.789318 
1 1 1   27   29    5 o   3.0939   0.8584   0.0892   0.0786   0.1218   0.1104   0.0556   0.1120   3.3320   1.2399   2.8557   1.1875 0.4762886 1.716800 
1 1 1   27   29    6 o   7.5755   0.5089   0.6106   0.0771   0.5916   0.1077   0.6307   0.1104   7.4524   0.7225   7.6987   0.7169 -0.2462115 1.017854 
1 1 1   27   29    7 f   3.8353   0.8967   0.1795   0.0800   0.1860   0.1102   0.1723   0.1163   3.9000   1.2500   3.7706   1.2859 0.1294208 1.793357 
1 1 1   27   29    8 o   3.2759   0.8666   0.1158   0.0765   0.1194   0.1079   0.1122   0.1084   3.3043   1.2266   3.2474   1.2246 0.5694723E-01 1.733261 
1 1 1   27   29    9 o   2.7018   0.8137   0.0207   0.0794   0.0855   0.1164  -0.0358   0.1086   3.0847   1.2379   2.3190   1.0563 0.7657621 1.627343 
1 1 1   27   29   10 o   2.6687   0.8009   0.0345   0.0745   0.0250   0.1048   0.0442   0.1059   2.6032   1.1181   2.7343   1.1469 -0.1310742 1.601737 
1 1 1   27   29   11 o   2.5639   0.7694   0.0043   0.0743   0.0892   0.1040  -0.0841   0.1061   3.0422   1.1858   2.0857   0.9808 0.9565291 1.538890 
1 1 1   27   29   12 o   3.2893   0.8688   0.1096   0.0789   0.0585   0.1082   0.1679   0.1154   2.8470   1.1744   3.7316   1.2806 -0.8845937 1.737565 
1 1 1   27   29   13 o   6.8089   0.5494   0.4986   0.0748   0.4924   0.1064   0.5046   0.1052   6.7611   0.7869   6.8566   0.7671 -0.9548283E-01 1.098890 
1 1 1   27   29   14 o   7.6442   0.4790   0.6164   0.0731   0.5802   0.1008   0.6566   0.1063   7.4058   0.6808   7.8827   0.6740 -0.4769068 0.9579960 
1 1 1   27   29   15 o   4.4565   0.8912   0.2471   0.0831   0.2614   0.1151   0.2316   0.1203   4.6105   1.2265   4.3024   1.2934 0.3080840 1.782487 
1 1 1   27   29   16 o   3.3716   0.8733   0.1248   0.0782   0.1610   0.1105   0.0885   0.1107   3.6685   1.2531   3.0748   1.2167 0.5937502 1.746600 
1 1 1   27   29   17 o   3.3015   0.8216   0.1074   0.0748   0.2009   0.1058   0.0137   0.1059   4.0555   1.2121   2.5474   1.1094 1.508152 1.643187 
1 1 1   27   29   18 o   2.6609   0.8037   0.0283   0.0765   0.0556   0.1065  -0.0008   0.1099   2.8153   1.1636   2.5065   1.1090 0.3087792 1.607469 
1 1 1   27   29   19 f   3.3639   0.8122   0.1295   0.0663   0.1547   0.0930   0.1035   0.0945   3.6103   1.1476   3.1175   1.1498 0.4928279 1.624478 
1 1 1   27   29   20 o   2.4121   0.7297   0.0041   0.0656  -0.0560   0.0924   0.0650   0.0931   2.0389   0.9460   2.7853   1.1112 -0.7464554 1.459316 
1 1 1   27   29   21 o   3.4630   0.7485   0.1392   0.0580   0.1040   0.0821   0.1741   0.0819   3.0756   1.0780   3.8504   1.0389 -0.7747951 1.497071 
1 1 1   27   29   22 o   2.1710   0.6751  -0.0042   0.0566   0.0076   0.0841  -0.0139   0.0764   2.2868   0.9924   2.0552   0.9154 0.2315519 1.350112 
1 1 1   27   29   23 o   2.7909   0.7034   0.0774   0.0511   0.0428   0.0713   0.1138   0.0732   2.4190   0.9699   3.1629   1.0190 -0.7439058 1.406792 
1 1 1   27   29   24 o   3.4717   0.6804   0.1390   0.0489   0.1394   0.0686   0.1386   0.0696   3.4786   0.9566   3.4649   0.9679 0.1365805E-01 1.360833 
1 1 1   27   29   25 o   3.6564   0.6361   0.1533   0.0468   0.1858   0.0656   0.1198   0.0667   4.0770   0.8334   3.2358   0.9612 0.8412929 1.272170 
1 1 1   27   29   26 f   2.4014   0.6514   0.0437   0.0462   0.0057   0.0658   0.0805   0.0647   2.0485   0.8832   2.7542   0.9578 -0.7057612 1.302801 
1 1 1   27   29   27 o   3.2470   0.6244   0.1193   0.0423   0.0927   0.0594   0.1467   0.0602   2.8862   0.9167   3.6078   0.8481 -0.7215550 1.248885 
1 1 1   27   29   28 o   2.1403   0.6179   0.0265   0.0419   0.0216   0.0587   0.0316   0.0598   2.0873   0.8634   2.1933   0.8842 -0.1059988 1.235807 
1 1 1   27   29   29 o   2.4438   0.6405   0.0498   0.0432   0.0878   0.0637   0.0174   0.0588   2.8369   0.9517   2.0508   0.8573 0.7860620 1.280904 
1 1 1   27   30    0 o   4.2720   0.9767   0.2484   0.1039   0.2484   0.1039   0.2484   0.1039   4.2720   1.3813   4.2720   1.3813 0.000000 0.000000 
1 1 1   27   30    1 o   4.2368   0.8184   0.2182   0.0722   0.1815   0.1040   0.2523   0.1002   3.8653   1.2111   4.6083   1.1009 -0.7430379 1.636717 
1 1 1   27   30    2 o   2.5957   0.7700   0.0178   0.0719   0.0902   0.1013  -0.0554   0.1019   3.0354   1.1730   2.1560   0.9977 0.8794575 1.539914 
1 1 1   27   30    3 o   2.5692   0.7778   0.0253   0.0713   0.0294   0.0987   0.0208   0.1030   2.5761   1.0951   2.5623   1.1049 0.1381660E-01 1.555637 
1 1 1   27   30    4 f   3.4081   0.8387   0.1335   0.0705   0.1519   0.0985   0.1141   0.1010   3.5802   1.1831   3.2359   1.1890 0.3442438 1.677366 
1 1 1   27   30    5 o   3.1488   0.8516   0.1004   0.0746   0.1140   0.1120   0.0896   0.0999   3.2745   1.2419   3.0232   1.1655 0.2513280 1.703164 
1 1 1   27   30    6 o   5.1246   0.6870   0.2970   0.0684   0.2258   0.0940   0.3772   0.0998   4.3659   1.0812   5.8834   0.8479 -1.517559 1.374030 
1 1 1   27   30    7 o   2.3487   0.7525  -0.0301   0.0768  -0.0496   0.1082  -0.0104   0.1089   2.2523   1.0369   2.4451   1.0908 -0.1928506 1.504980 
1 1 1   27   30    8 o   2.5351   0.7814   0.0065   0.0763   0.0456   0.1033  -0.0404   0.1132   2.7228   1.1369   2.3473   1.0722 0.3755350 1.562745 
1 1 1   27   30    9 o   2.5813   0.7917   0.0162   0.0762  -0.0051   0.1107   0.0355   0.1051   2.4908   1.1061   2.6719   1.1329 -0.1811063 1.583312 
1 1 1   27   30   10 o   2.8512   0.8262   0.0543   0.0770   0.0087   0.1085   0.1006   0.1094   2.5447   1.1156   3.1577   1.2191 -0.6130128 1.652481 
1 1 1   27   30   11 o   2.4108   0.7430   0.0060   0.0679   0.0292   0.0954  -0.0180   0.0967   2.5448   1.0791   2.2767   1.0215 0.2681022 1.485930 
1 1 1   27   30   12 o   2.2355   0.7117  -0.0404   0.0697   0.0279   0.0986  -0.1085   0.0985   2.5659   1.0928   1.9051   0.9122 0.6608298 1.423496 
1 1 1   27   30   13 o   2.8159   0.7769   0.0624   0.0662   0.0098   0.0929   0.1165   0.0943   2.3963   1.0415   3.2354   1.1530 -0.8391175 1.553727 
1 1 1   27   30   14 o   2.3897   0.7244   0.0168   0.0620   0.0056   0.0865   0.0286   0.0890   2.2998   1.0021   2.4797   1.0463 -0.1798792 1.448812 
1 1 1   27   30   15 o   3.7621   0.7221   0.1636   0.0579   0.1071   0.0802   0.2252   0.0837   3.1028   1.0671   4.4214   0.9733 -1.318589 1.444249 
1 1 1   27   30   16 o   2.1997   0.6848  -0.0036   0.0585   0.0008   0.0815  -0.0083   0.0841   2.2120   0.9682   2.1874   0.9688 0.2453637E-01 1.369673 
1 1 1   27   30   17 o   2.4293   0.7096   0.0344   0.0563   0.0435   0.0780   0.0246   0.0812   2.4865   1.0069   2.3722   1.0003 0.1142311 1.419284 
1 1 1   27   30   18 o   2.5042   0.7021   0.0474   0.0531   0.0700   0.0744   0.0239   0.0759   2.6981   1.0150   2.3102   0.9703 0.3879848 1.404169 
1 1 1   27   30   19 o   2.5832   0.7128   0.0570   0.0533   0.0641   0.0756   0.0500   0.0752   2.6487   1.0155   2.5178   1.0006 0.1308827 1.425596 
1 1 1   27   30   20 o   2.6933   0.7150   0.0697   0.0523   0.0627   0.0733   0.0769   0.0745   2.6188   1.0012   2.7678   1.0211 -0.1490979 1.430054 
1 1 1   27   30   21 o   3.5300   0.6976   0.1446   0.0512   0.1393   0.0741   0.1494   0.0707   3.4636   1.0090   3.5964   0.9637 -0.1327431 1.395275 
1 1 1   27   30   22 o   2.4959   0.6842   0.0512   0.0495   0.0737   0.0700   0.0285   0.0702   2.7078   0.9902   2.2841   0.9443 0.4237146 1.368315 
1 1 1   27   30   23 o   2.6218   0.6812   0.0657   0.0481   0.0905   0.0668   0.0391   0.0692   2.8789   0.9745   2.3646   0.9521 0.5142851 1.362425 
1 1 1   27   30   24 o   3.4679   0.6407   0.1379   0.0451   0.1498   0.0621   0.1246   0.0655   3.6390   0.8653   3.2967   0.9450 0.3423204 1.281370 
1 1 1   27   30   25 o   2.7546   0.8303   0.0343   0.0802   0.0617   0.1204   0.0124   0.1076   2.9530   1.2298   2.5563   1.1158 0.3966851 1.660537 
1 1 1   27   31    0 o   3.4055   0.8868   0.1648   0.0788   0.1648   0.0788   0.1648   0.0788   3.4055   1.2542   3.4055   1.2542 0.000000 0.000000 
1 1 1   27   31    1 o   5.4516   0.5176   0.3208   0.0555   0.3742   0.0772   0.2639   0.0798   5.9629   0.6477   4.9402   0.8076 1.022626 1.035209 
1 1 1   27   31    2 o   2.9426   0.7495   0.0864   0.0586   0.1307   0.0835   0.0435   0.0822   3.3590   1.0892   2.5263   1.0300 0.8326428 1.499037 
1 1 1   27   31    3 o   2.4107   0.7115   0.0258   0.0583  -0.0064   0.0829   0.0572   0.0820   2.1843   0.9652   2.6372   1.0457 -0.4529567 1.423086 
1 1 1   27   31    4 o   2.9384   0.7538   0.0878   0.0582   0.0576   0.0812   0.1198   0.0835   2.6339   1.0420   3.2428   1.0895 -0.6088629 1.507531 
1 1 1   27   31    5 o   2.3246   0.6942  -0.0058   0.0602   0.0757   0.0877  -0.0784   0.0828   2.8357   1.0924   1.8135   0.8569 1.022258 1.388362 
1 1 1   27   31    6 o   2.3368   0.6961   0.0030   0.0606  -0.0726   0.0880   0.0709   0.0834   1.9083   0.8962   2.7652   1.0653 -0.8569049 1.392152 
1 1 1   27   31    7 o   3.8147   0.7119   0.1719   0.0564   0.2117   0.0776   0.1272   0.0822   4.3086   0.9268   3.3207   1.0809 0.9879718 1.423826 
1 1 1   27   31    8 o   2.3295   0.6946   0.0035   0.0595   0.0698   0.0840  -0.0631   0.0842   2.7601   1.0676   1.8989   0.8890 0.8612422 1.389300 
1 1 1   27   31    9 o   2.4300   0.7231   0.0279   0.0597   0.0289   0.0813   0.0267   0.0879   2.4046   1.0067   2.4554   1.0382 -0.5074453E-01 1.446135 
1 1 1   27   31   10 o   2.1243   0.6598  -0.0083   0.0552   0.0213   0.0770  -0.0395   0.0791   2.3027   0.9727   1.9459   0.8918 0.3568403 1.319592 
1 1 1   27   31   11 o   1.9206   0.6175  -0.0448   0.0540   0.0086   0.0758  -0.1000   0.0770   2.1958   0.9472   1.6455   0.7924 0.5503325 1.234923 
1 1 1   27   31   12 o   2.3800   0.6914   0.0235   0.0543  -0.0140   0.0725   0.0712   0.0819   2.0023   0.8917   2.7577   1.0569 -0.7554023 1.382835 
1 1 1   27   31   13 o   2.7354   0.7181   0.0725   0.0526   0.0573   0.0719   0.0900   0.0772   2.5560   0.9879   2.9148   1.0426 -0.3588364 1.436290 
1 1 1   27   31   14 o   2.5727   0.6400   0.0321   0.0513  -0.0710   0.0719   0.1385   0.0731   1.6887   0.7984   3.4566   1.0005 -1.767835 1.280006 
1 1 1   27   31   15 o   2.2512   0.6587   0.0246   0.0486   0.0072   0.0662   0.0448   0.0714   2.0651   0.8881   2.4374   0.9729 -0.3723574 1.317307 
1 1 1   27   31   16 o   3.3471   0.6645   0.1299   0.0475   0.1590   0.0647   0.0957   0.0701   3.7448   0.8778   2.9494   0.9979 0.7954245 1.329059 
1 1 1   27   31   17 o   2.7316   0.6803   0.0749   0.0463   0.0543   0.0615   0.1019   0.0705   2.4419   0.9219   3.0213   1.0008 -0.5794158 1.360685 
1 1 1   27   31   18 o   2.3643   0.6516   0.0404   0.0454   0.0136   0.0619   0.0718   0.0670   2.0593   0.8710   2.6693   0.9693 -0.6100128 1.303176 
1 1 1   27   31   19 o   1.9066   0.5935  -0.0093   0.0447   0.0104   0.0608  -0.0324   0.0660   2.0169   0.8584   1.7964   0.8197 0.2204177 1.186901 
1 1 1   27   31   20 o   3.0473   0.9048   0.0571   0.0929   0.1101   0.1431   0.0186   0.1221   3.3764   1.3655   2.7182   1.1876 0.6581829 1.809667 
1 1 1   27   32    0 o   3.1780   0.8591   0.1455   0.0725   0.1455   0.0725   0.1455   0.0725   3.1780   1.2149   3.1780   1.2149 0.000000 0.000000 
1 1 1   27   32    1 f   2.2593   0.6853   0.0112   0.0558  -0.0061   0.0779   0.0294   0.0799   2.1239   0.9373   2.3948   1.0000 -0.2708831 1.370650 
1 1 1   27   32    2 o   2.1588   0.6556  -0.0005   0.0531   0.0429   0.0746  -0.0450   0.0755   2.4500   0.9878   1.8675   0.8622 0.5824583 1.311139 
1 1 1   27   32    3 o   3.4070   0.6999   0.1337   0.0521   0.1721   0.0734   0.0946   0.0739   3.8642   0.9546   2.9498   1.0238 0.9143026 1.399782 
1 1 1   27   32    4 o   2.8466   0.7038   0.0864   0.0496   0.0946   0.0702   0.0783   0.0700   2.9369   0.9988   2.7564   0.9919 0.1804788 1.407636 
1 1 1   27   32    5 o   1.9985   0.6276  -0.0116   0.0502  -0.0206   0.0720  -0.0030   0.0700   1.9543   0.8791   2.0428   0.8959 -0.8843386E-01 1.255128 
1 1 1   27   32    6 o   2.2491   0.6585   0.0266   0.0484   0.0230   0.0671   0.0304   0.0698   2.2026   0.9177   2.2956   0.9446 -0.9302926E-01 1.317013 
1 1 1   27   32    7 o   2.1597   0.6489   0.0143   0.0489   0.0185   0.0707   0.0106   0.0677   2.2090   0.9326   2.1104   0.9025 0.9860849E-01 1.297774 
1 1 1   27   32    8 o   5.1197   0.4202   0.2738   0.0430   0.2784   0.0599   0.2689   0.0618   5.1696   0.5792   5.0697   0.6090 0.9985971E-01 0.8404647 
1 1 1   27   32    9 o   2.5440   0.6700   0.0599   0.0461   0.0793   0.0666   0.0422   0.0639   2.7486   0.9700   2.3394   0.9246 0.4092391 1.340054 
1 1 1   27   32   10 o   1.8844   0.5939  -0.0183   0.0457  -0.0394   0.0624   0.0061   0.0671   1.6999   0.7844   2.0690   0.8920 -0.3690791 1.187848 
1 1 1   27   32   11 o   1.7154   0.5555  -0.0379   0.0437  -0.0102   0.0619  -0.0655   0.0618   1.8770   0.8311   1.5537   0.7372 0.3232626 1.110936 
1 1 1   27   32   12 o   2.3933   0.6426   0.0462   0.0442   0.0780   0.0624   0.0142   0.0626   2.7137   0.9403   2.0728   0.8762 0.6408372 1.285231 
1 1 1   28    1    0 o  281.793   1.4875  794.677   11.854  794.677   11.854  794.677   11.854  281.793   2.1036  281.793   2.1036 0.000000 0.000000 
1 1 1   28    1    1 o   84.503   1.4277   71.609   2.3999   70.235   3.5662   72.746   3.2445   83.755   2.1289   85.250   1.9030 -1.494553 2.855453 
1 1 1   28    1    2 o  154.756   1.0959  239.624   3.3916  237.441   4.7614  241.872   4.8324  154.041   1.5455  155.471   1.5541 -1.430054 2.191762 
1 1 1   28    1    3 f  127.242   0.9696  161.965   2.4671  160.483   3.4577  163.502   3.5212  126.650   1.3651  127.835   1.3773 -1.185211 1.939123 
1 1 1   28    1    4 o  123.839   1.1354  153.318   2.7974  152.019   3.7598  154.928   4.1867  123.256   1.5252  124.421   1.6825 -1.164932 2.270889 
1 1 1   28    1    5 f  164.733   1.1467  271.539   3.7582  271.264   5.0606  271.876   5.6118  164.647   1.5368  164.820   1.7024 -0.1733093 2.293450 
1 1 1   28    1    6 o   58.705   1.2660   34.507   1.4842   34.750   2.0475   34.239   2.1544   58.924   1.7375   58.486   1.8419 0.4380188 2.532032 
1 1 1   28    1    7 o  172.621   1.0678  298.164   3.6863  296.947   5.1812  299.411   5.2458  172.265   1.5038  172.978   1.5163 -0.7124786 2.135608 
1 1 1   28    1    8 o   63.525   1.1394   40.445   1.4453   41.881   2.0127   38.915   2.0769   64.693   1.5556   62.356   1.6653 2.336338 2.278823 
1 1 1   28    1    9 f  114.190   0.9318  130.446   2.1280  131.980   3.0282  128.951   2.9909  114.852   1.3183  113.527   1.3173 1.325592 1.863639 
1 1 1   28    1   10 o   16.227   3.2320   2.4796   1.1772   1.0418   1.5787   4.2805   1.7668   12.224   4.6544   20.230   4.4854 -8.005610 6.463912 
1 1 1   28    1   11 o  113.288   0.9224  128.398   2.0898  127.328   2.9361  129.497   2.9752  112.810   1.3013  113.766   1.3076 -0.9565811 1.844800 
1 1 1   28    1   12 o  158.213   1.1080  250.454   3.5047  248.492   4.8790  252.545   5.0376  157.575   1.5482  158.852   1.5856 -1.277115 2.216093 
1 1 1   28    1   13 o   15.223   3.3596   2.2909   1.1424   1.8734   1.5868   2.7402   1.6461   14.110   4.7490   16.336   4.7533 -2.225215 6.719118 
1 1 1   28    1   14 o  114.253   0.9495  130.623   2.1696  131.816   3.0695  129.433   3.0671  114.775   1.3372  113.732   1.3484 1.042763 1.899024 
1 1 1   28    1   15 o   97.316   0.9380   94.734   1.8253   93.115   2.5513   96.430   2.6124   96.465   1.3224   98.166   1.3306 -1.701660 1.875966 
1 1 1   28    1   16 o   16.474   3.2780   2.8429   1.1193   3.0873   1.4399   2.4697   1.7791   17.170   4.2179   15.778   5.0191 1.392154 6.556070 
1 1 1   28    1   17 o   99.340   0.9108   98.684   1.8088   96.516   2.5131  101.014   2.6053   98.209   1.2795  100.470   1.2965 -2.261223 1.821566 
1 1 1   28    1   18 o   57.804   1.3041   33.338   1.4822   32.800   1.9201   34.131   2.3317   57.236   1.6773   58.371   1.9973 -1.135010 2.608202 
1 1 1   28    1   19 o   66.325   0.9823   44.033   1.3028   44.441   1.8347   43.618   1.8504   66.636   1.3767   66.015   1.4015 0.6203232 1.964500 
1 1 1   28    1   20 o  146.308   0.9625  214.354   2.8071  212.872   4.1338  215.622   3.8240  145.833   1.4173  146.783   1.3026 -0.9498138 1.924978 
1 1 1   28    1   21 o   15.328   2.8202   2.4577   0.8751   2.6696   1.2304   2.2409   1.2450   15.961   3.8853   14.694   4.0889 1.267779 5.640492 
1 1 1   28    1   22 o   73.195   0.8225   53.530   1.2030   56.472   1.7387   50.828   1.6662   75.121   1.1573   71.268   1.1690 3.853081 1.644902 
1 1 1   28    1   23 o   77.815   0.8452   60.534   1.3144   62.197   1.9056   59.025   1.8153   78.832   1.2086   76.797   1.1819 2.035080 1.690437 
1 1 1   28    1   24 o   67.544   0.8707   45.663   1.1761   44.888   1.6588   46.446   1.6677   66.967   1.2385   68.121   1.2241 -1.153351 1.741347 
1 1 1   28    1   25 o  103.955   0.8402  108.169   1.7467  106.810   2.4696  109.528   2.4708  103.302   1.1954  104.609   1.1809 -1.307274 1.680330 
1 1 1   28    1   26 f   55.383   1.0086   30.719   1.0989   30.698   1.7157   30.733   1.4310   55.360   1.5496   55.406   1.2914 -0.4586792E-01 2.017166 
1 1 1   28    1   27 o  114.836   0.8408  131.952   1.9301  133.756   2.7824  130.278   2.6796  115.591   1.2036  114.081   1.1744 1.509918 1.681630 
1 1 1   28    1   28 o   21.724   1.8670   4.8533   0.7927   3.9464   1.1723   5.6174   1.0761   19.796   2.9610   23.652   2.2749 -3.856142 3.733962 
1 1 1   28    1   29 o   80.979   0.8181   65.661   1.3244   65.404   1.8999   65.903   1.8473   80.823   1.1753   81.134   1.1384 -0.3108826 1.636259 
1 1 1   28    1   30 o   72.849   0.7752   53.125   1.1293   53.734   1.6086   52.532   1.5859   73.260   1.0978   72.437   1.0947 0.8233490 1.550343 
1 1 1   28    1   31 o   11.200   2.6170   1.2000   0.6836   1.4278   0.9979   0.9987   0.9383   11.921   3.7552   10.479   3.6460 1.441796 5.234070 
1 1 1   28    1   32 o  100.643   0.7553  101.423   1.5203  101.863   2.1497  100.983   2.1504  100.861   1.0657  100.424   1.0707 0.4371185 1.510642 
1 1 1   28    1   33 o   58.765   0.7533   34.586   0.8837   34.504   1.2894   34.659   1.2135   58.697   1.0984   58.833   1.0313 -0.1361809 1.506666 
1 1 1   28    1   34 o   61.419   0.7488   37.691   0.9130   38.516   1.3846   37.057   1.2143   62.007   1.1165   60.832   0.9981 1.175106 1.497583 
1 1 1   28    1   35 o   62.576   0.6905   39.258   0.8630   38.267   1.2435   40.179   1.1987   61.810   1.0059   63.342   0.9462 -1.531429 1.381025 
1 1 1   28    1   36 o   10.128   2.3170   1.0112   0.5483   0.6758   0.8152   1.2885   0.7411   9.1399   3.3756   11.115   3.1748 -1.975345 4.633984 
1 1 1   28    1   37 o   19.941   1.6792   4.2707   0.6210   4.8926   0.7847   3.2288   1.0158   22.052   1.7793   17.830   2.8484 4.222141 3.358495 
1 1 1   28    1   38 o   30.098   1.0090   9.0911   0.6052   8.9881   0.8197   9.2144   0.8972   29.916   1.3700   30.280   1.4816 -0.3632851 2.017924 
1 1 1   28    1   39 o   29.505   1.0493   8.7321   0.6176   7.8910   0.8511   9.6672   0.8974   28.005   1.5196   31.006   1.4472 -3.000813 2.098499 
1 1 1   28    1   40 o   14.468   1.8821   2.2287   0.5183   2.4573   0.6780   1.9071   0.8041   15.567   2.1778   13.369   3.0703 2.197544 3.764228 
1 1 1   28    1   41 o   34.490   0.8026   11.929   0.5458   11.845   0.7130   12.047   0.8481   34.356   1.0377   34.623   1.2247 -0.2669258 1.605247 
1 1 1   28    1   42 o   8.4166   2.1466   0.6320   0.4616   0.7165   0.5969   0.5064   0.7279   8.5913   2.9127   8.2418   3.1539 0.3495598 4.293124 
1 1 1   28    1   43 o   20.034   1.1202   4.0392   0.4400   3.9474   0.5660   4.1794   0.6997   19.770   1.4314   20.298   1.7236 -0.5277653 2.240428 
1 1 1   28    1   44 o   10.943   1.6813   1.2754   0.3569   1.2006   0.4874   1.3618   0.5242   10.596   2.3610   11.289   2.3944 -0.6929808 3.362686 
1 1 1   28    1   45 o   8.7186   1.7527   0.8106   0.3192   0.7832   0.4327   0.8434   0.4728   8.5618   2.4198   8.8754   2.5362 -0.3136091 3.505358 
1 1 1   28    1   46 o   7.4253   1.7261   0.5543   0.2965   0.4813   0.4039   0.6395   0.4365   7.0157   2.3959   7.8348   2.4855 -0.8190875 3.452263 
1 1 1   28    1   47 o   27.467   0.6099   7.5807   0.3339   8.4948   0.4830   6.7441   0.4621   29.056   0.8311   25.878   0.8928 3.178862 1.219769 
1 1 1   28    1   48 o   20.876   0.7110   4.3762   0.2959   4.0185   0.3997   4.8100   0.4401   19.940   1.0023   21.813   1.0088 -1.873783 1.422039 
1 1 1   28    1   49 o   12.367   1.0796   1.6526   0.2476   1.8267   0.3089   1.3403   0.4138   13.400   1.1528   11.333   1.8257 2.066529 2.159157 
1 1 1   28    1   50 o   20.864   0.5116   4.3853   0.2111   4.3769   0.2786   4.3967   0.3236   20.852   0.6680   20.875   0.7750 -0.2324867E-01 1.023165 
1 1 1   28    1   51 o   12.714   0.8403   1.6485   0.2117   1.7173   0.3245   1.5974   0.2795   12.927   1.2550   12.502   1.1177 0.4246092 1.680533 
1 1 1   28    1   52 o   5.2139   1.3448   0.2527   0.1829   0.2081   0.2778   0.2868   0.2431   5.0700   1.9461   5.3578   1.8564 -0.2877340 2.689546 
1 1 1   28    1   53 o   6.3496   1.2309   0.4156   0.1671   0.6697   0.2616   0.2405   0.2171   7.7553   1.7311   4.9440   1.7505 2.811312 2.461878 
1 1 1   28    1   54 o   5.1439   1.1919   0.2847   0.1438   0.2147   0.2131   0.3434   0.1950   4.7293   1.7281   5.5585   1.6420 -0.8291693 2.383767 
1 1 1   28    1   55 o   4.0880   1.1209   0.1338   0.1296   0.1163   0.1693   0.1586   0.2013   3.8735   1.5121   4.3026   1.6551 -0.4290886 2.241821 
1 1 1   28    1   56 o   5.9180   1.2165   0.4069   0.1548   0.3181   0.2142   0.5038   0.2239   5.2826   1.7449   6.5534   1.6955 -1.270803 2.433002 
1 1 1   28    1   57 o   12.872   0.5455   1.7131   0.1402   1.5992   0.1987   1.8259   0.1977   12.430   0.7993   13.313   0.7426 -0.8824644 1.091033 
1 1 1   28    1   58 o   6.3240   1.0411   0.4725   0.1301   0.3874   0.1860   0.5541   0.1821   5.6846   1.5801   6.9635   1.3561 -1.278933 2.082253 
1 1 1   28    1   59 o   4.3866   1.0576   0.2137   0.1130   0.1462   0.1519   0.2973   0.1691   3.8209   1.4470   4.9524   1.5430 -1.131524 2.115300 
1 1 1   28    1   60 o   9.0906   0.4945   0.8744   0.0867   0.9036   0.1103   0.8274   0.1402   9.3497   0.5900   8.8315   0.7938 0.5182924 0.9890553 
1 1 1   28    1   61 o   5.4297   0.8071   0.3426   0.0845   0.2826   0.1112   0.4245   0.1299   4.8504   1.1601   6.0089   1.1224 -1.158502 1.614202 
1 1 1   28    1   62 o   3.6317   0.8605   0.1468   0.0806   0.0532   0.1141   0.2400   0.1138   2.8552   1.1937   4.4082   1.2396 -1.553017 1.720930 
1 1 1   28    1   63 o   3.0904   0.7928   0.0846   0.0683   0.0110   0.0926   0.1725   0.1011   2.3996   1.0411   3.7812   1.1959 -1.381621 1.585571 
1 1 1   28    1   64 o   3.3186   0.7767   0.1266   0.0615   0.1565   0.0836   0.0913   0.0908   3.6452   1.0742   2.9919   1.1221 0.6532567 1.553429 
1 1 1   28    1   65 f   2.0194   0.6619  -0.0562   0.0629  -0.0694   0.0818  -0.0369   0.0985   1.8372   0.8630   2.2017   1.0037 -0.3644941 1.323761 
1 1 1   28    1   66 o   2.1639   0.6867  -0.0208   0.0609  -0.0013   0.0946  -0.0346   0.0796   2.3483   1.0353   1.9795   0.9025 0.3687949 1.373422 
1 1 1   28    1   67 f   2.5988   0.7263   0.0553   0.0561   0.0438   0.0825   0.0652   0.0766   2.5313   1.0318   2.6663   1.0224 -0.1349328 1.452546 
1 1 1   28    1   68 o   2.1349   0.6681  -0.0123   0.0567  -0.0344   0.0769   0.0141   0.0839   1.9434   0.8863   2.3263   0.9998 -0.3828793 1.336102 
1 1 1   28    1   69 o   2.7630   0.7044   0.0700   0.0524   0.1216   0.0766   0.0248   0.0718   3.2553   1.0422   2.2708   0.9479 0.9844971 1.408804 
1 1 1   28    2    0 o  125.229   1.1511  156.965   4.0756  156.965   4.0756  156.965   4.0756  125.229   1.6279  125.229   1.6279 0.000000 0.000000 
1 1 1   28    2    1 o   48.719   1.3695   23.770   1.3337   23.487   1.9113   24.039   1.8620   48.435   1.9730   49.003   1.8999 -0.5682945 2.739071 
1 1 1   28    2    2 o  141.029   0.9759  198.996   2.7524  200.584   3.9090  197.434   3.8763  141.587   1.3804  140.471   1.3798 1.116043 1.951736 
1 1 1   28    2    3 o  191.999   1.1280  368.920   4.3315  368.594   6.1068  369.250   6.1446  191.914   1.5910  192.084   1.5995 -0.1699219 2.256033 
1 1 1   28    2    4 o   41.740   1.6484   17.471   1.3455   17.549   1.7320   17.354   2.1367   41.864   2.0686   41.616   2.5671 0.2473564 3.296821 
1 1 1   28    2    5 o  151.706   1.0160  230.360   3.0798  231.868   4.2715  228.727   4.4446  152.226   1.4030  151.187   1.4699 1.039063 2.031991 
1 1 1   28    2    6 o   36.977   1.6342   13.677   1.2077   13.143   1.6709   14.260   1.7476   36.223   2.3063   37.731   2.3159 -1.507679 3.268395 
1 1 1   28    2    7 o  114.003   0.9335  130.056   2.1278  129.332   3.0426  130.750   2.9769  113.692   1.3381  114.315   1.3021 -0.6232758 1.867056 
1 1 1   28    2    8 o   86.108   1.0587   74.199   1.8231   74.017   2.5636   74.384   2.5933   86.002   1.4904   86.214   1.5040 -0.2124100 2.117388 
1 1 1   28    2    9 o   78.729   0.9487   62.016   1.4937   61.759   2.0983   62.280   2.1268   78.564   1.3354   78.894   1.3479 -0.3301239 1.897397 
1 1 1   28    2   10 o   70.234   1.0376   49.416   1.4515   49.954   1.9712   48.779   2.1452   70.654   1.3950   69.814   1.5364 0.8408508 2.075218 
1 1 1   28    2   11 o   94.245   0.8965   88.831   1.6893   91.484   2.4171   86.297   2.3620   95.620   1.2639   92.869   1.2717 2.750618 1.792940 
1 1 1   28    2   12 o   20.202   2.6986   4.2371   1.0502   4.3500   1.4891   4.1254   1.4813   20.479   3.7774   19.924   3.8550 0.5542679 5.397182 
1 1 1   28    2   13 o  110.188   0.8815  121.420   1.9420  118.890   2.7046  124.112   2.7902  109.004   1.2406  111.371   1.2526 -2.367165 1.763006 
1 1 1   28    2   14 o   47.502   1.2745   22.464   1.1958   23.397   1.8587   21.806   1.5619   48.334   1.9228   46.670   1.6734 1.664120 2.548973 
1 1 1   28    2   15 o  104.467   0.9487  109.194   1.9820  107.479   2.7788  110.970   2.8278  103.632   1.3407  105.302   1.3427 -1.669456 1.897466 
1 1 1   28    2   16 o  121.531   0.9279  147.805   2.2549  147.631   3.1566  147.987   3.2221  121.459   1.2995  121.603   1.3248 -0.1446228 1.855748 
1 1 1   28    2   17 f   65.890   0.9954   43.385   1.3100   42.170   1.7988   44.757   1.9117   64.911   1.3856   66.870   1.4294 -1.959053 1.990763 
1 1 1   28    2   18 o   41.459   1.2623   17.245   1.0438   17.690   1.4349   16.745   1.5210   42.031   1.7070   40.887   1.8600 1.144127 2.524559 
1 1 1   28    2   19 o  120.693   0.8988  145.780   2.1694  145.484   3.0443  146.085   3.0921  120.569   1.2625  120.817   1.2797 -0.2477570 1.797618 
1 1 1   28    2   20 o   99.768   0.8673   99.593   1.7303  102.124   2.4661   97.139   2.4284  101.017   1.2206   98.520   1.2324 2.497101 1.734603 
1 1 1   28    2   21 o  100.662   0.9241  101.590   1.8574  106.388   2.5991   96.582   2.6553  103.098   1.2605   98.225   1.3516 4.873138 1.848168 
1 1 1   28    2   22 o   55.867   0.9968   31.287   1.1116   30.528   1.6106   31.977   1.5362   55.217   1.4584   56.517   1.3591 -1.299778 1.993534 
1 1 1   28    2   23 o   26.088   1.6800   6.8164   0.8756   7.1484   1.2736   6.5188   1.2058   26.688   2.3861   25.487   2.3656 1.201599 3.359997 
1 1 1   28    2   24 o   92.274   0.8265   85.145   1.5241   87.137   2.2075   83.331   2.1070   93.303   1.1829   91.245   1.1546 2.058632 1.652994 
1 1 1   28    2   25 o   31.812   1.3598   10.188   0.8609   9.6374   1.2605   10.669   1.1787   30.998   2.0331   32.626   1.8064 -1.627493 2.719682 
1 1 1   28    2   26 o   34.505   1.2430   11.873   0.8541   12.570   1.2812   11.315   1.1457   35.409   1.8091   33.600   1.7050 1.808971 2.485941 
1 1 1   28    2   27 o   75.643   0.8129   57.283   1.2274   57.272   1.7935   57.292   1.6834   75.634   1.1856   75.652   1.1126 -0.1834869E-01 1.625893 
1 1 1   28    2   28 o   99.448   0.7526   98.993   1.4967  100.723   2.1262   97.294   2.1072  100.309   1.0598   98.586   1.0687 1.723160 1.505105 
1 1 1   28    2   29 o   59.022   0.7811   34.884   0.9217   33.593   1.3002   36.188   1.3067   57.922   1.1224   60.121   1.0867 -2.198517 1.562278 
1 1 1   28    2   30 o   47.387   0.8680   22.483   0.8225   21.847   1.1502   23.147   1.1766   46.702   1.2314   48.072   1.2238 -1.369873 1.736085 
1 1 1   28    2   31 o   56.869   0.7256   32.403   0.8243   31.861   1.1886   32.905   1.1442   56.409   1.0535   57.329   0.9979 -0.9203529 1.451146 
1 1 1   28    2   32 o   29.207   1.0847   8.5406   0.6316   8.7419   0.9352   8.3716   0.8566   29.520   1.5840   28.893   1.4823 0.6262321 2.169367 
1 1 1   28    2   33 o   21.261   1.5041   4.5077   0.6365   4.1038   0.8517   5.0188   0.9581   20.193   2.1088   22.329   2.1454 -2.135487 3.008275 
1 1 1   28    2   34 o   81.978   0.6903   67.303   1.1278   67.244   1.5322   67.372   1.6662   81.944   0.9349   82.012   1.0158 -0.6756592E-01 1.380545 
1 1 1   28    2   35 o   39.510   0.8365   15.652   0.6591   15.692   0.8998   15.606   0.9683   39.568   1.1370   39.453   1.2272 0.1153221 1.672971 
1 1 1   28    2   36 o   46.500   0.7625   21.595   0.7052   20.976   0.9433   22.378   1.0618   45.752   1.0309   47.247   1.1236 -1.494831 1.524915 
1 1 1   28    2   37 o   41.387   0.8327   17.182   0.6783   17.171   0.8840   17.196   1.0577   41.384   1.0681   41.391   1.2777 -0.6473541E-02 1.665333 
1 1 1   28    2   38 o   30.718   0.9391   9.3878   0.5720   8.8182   0.7524   10.168   0.8804   29.631   1.2696   31.805   1.3840 -2.173740 1.878154 
1 1 1   28    2   39 o   23.865   1.1192   5.7336   0.5331   5.6711   0.7291   5.8053   0.7816   23.731   1.5361   24.000   1.6283 -0.2687683 2.238493 
1 1 1   28    2   40 o   14.231   1.7486   2.1122   0.4817   1.7293   0.6771   2.5046   0.6854   12.758   2.7326   15.704   2.1825 -2.945127 3.497142 
1 1 1   28    2   41 o   48.011   0.6463   23.164   0.6178   22.730   0.9134   23.530   0.8388   47.588   0.9597   48.435   0.8659 -0.8468208 1.292568 
1 1 1   28    2   42 o   28.044   0.7897   7.9248   0.4411   8.0708   0.6008   7.7540   0.6498   28.333   1.0603   27.755   1.1705 0.5779896 1.579327 
1 1 1   28    2   43 o   20.178   1.0311   4.1509   0.4061   4.2774   0.5251   3.9625   0.6407   20.591   1.2751   19.765   1.6207 0.8257961 2.062180 
1 1 1   28    2   44 o   29.226   0.7210   8.4898   0.4003   8.2582   0.4911   8.9483   0.6909   28.668   0.8566   29.783   1.1599 -1.114716 1.441900 
1 1 1   28    2   45 o   20.625   0.8373   4.3808   0.3366   4.7460   0.4415   3.8740   0.5201   21.699   1.0174   19.550   1.3302 2.148834 1.674684 
1 1 1   28    2   46 o   18.478   0.8505   3.4934   0.3072   3.6455   0.3998   3.2740   0.4800   19.001   1.0519   17.955   1.3367 1.046915 1.700988 
1 1 1   28    2   47 o   23.742   0.7375   5.7109   0.3489   5.1255   0.4916   6.3052   0.4953   22.501   1.0923   24.983   0.9912 -2.482443 1.475030 
1 1 1   28    2   48 o   27.503   0.6029   7.6411   0.3313   7.4465   0.4759   7.8240   0.4614   27.156   0.8763   27.850   0.8283 -0.6942959 1.205814 
1 1 1   28    2   49 o   8.0295   1.5368   0.7203   0.2529   0.7845   0.3314   0.6310   0.3911   8.4606   1.9898   7.5985   2.3425 0.8621383 3.073551 
1 1 1   28    2   50 o   14.291   0.7358   2.0790   0.2103   2.1331   0.3012   2.0276   0.2937   14.472   1.0405   14.110   1.0407 0.3622065 1.471636 
1 1 1   28    2   51 o   9.1907   1.0156   0.8858   0.1807   0.7334   0.2470   1.0612   0.2650   8.2503   1.5541   10.131   1.3080 -1.880854 2.031237 
1 1 1   28    2   52 o   5.5002   1.3254   0.3144   0.1741   0.2987   0.2662   0.3261   0.2302   5.4640   1.9380   5.5364   1.8086 -0.7243872E-01 2.650831 
1 1 1   28    2   53 o   10.821   0.7198   1.2248   0.1533   1.0736   0.2281   1.3493   0.2070   10.168   1.1218   11.474   0.9023 -1.306092 1.439646 
1 1 1   28    2   54 o   13.476   0.4801   1.8494   0.1289   1.8063   0.1895   1.8866   0.1759   13.318   0.7113   13.633   0.6451 -0.3146811 0.9602765 
1 1 1   28    2   55 o   9.8672   0.6191   1.0098   0.1156   1.0171   0.1425   0.9958   0.1974   9.9732   0.7145   9.7613   1.0113 0.2118807 1.238210 
1 1 1   28    2   56 o   9.0036   0.8288   0.8675   0.1490   0.9398   0.2149   0.8006   0.2067   9.3778   1.1456   8.6295   1.1979 0.7482615 1.657524 
1 1 1   28    2   57 o   5.9698   1.1032   0.4243   0.1344   0.3546   0.1904   0.4935   0.1898   5.4456   1.6254   6.4940   1.4920 -1.048430 2.206364 
1 1 1   28    2   58 o   4.6581   1.0918   0.2539   0.1191   0.2196   0.1664   0.2900   0.1706   4.3958   1.5349   4.9205   1.5531 -0.5246744 2.183538 
1 1 1   28    2   59 o   3.0898   0.9331   0.0367   0.1034   0.0740   0.1407  -0.0070   0.1524   3.2543   1.3404   2.9254   1.2986 0.3288758 1.866253 
1 1 1   28    2   60 o   3.3571   0.9195   0.1135   0.0888   0.1366   0.1203   0.0859   0.1316   3.5125   1.2970   3.2016   1.3036 0.3108163 1.838924 
1 1 1   28    2   61 o   7.3734   0.5172   0.5821   0.0755   0.5972   0.1007   0.5627   0.1140   7.5208   0.6695   7.2260   0.7887 0.2947760 1.034491 
1 1 1   28    2   62 o   4.3899   0.8066   0.2330   0.0718   0.2552   0.0987   0.2082   0.1047   4.6486   1.0809   4.1312   1.1975 0.5174112 1.613136 
1 1 1   28    2   63 o   2.2289   0.7168  -0.0425   0.0714   0.0053   0.1016  -0.0890   0.1003   2.4592   1.0789   1.9986   0.9439 0.4605694 1.433511 
1 1 1   28    2   64 o   2.3340   0.7118  -0.0028   0.0628  -0.0548   0.0863   0.0559   0.0915   1.9662   0.9130   2.7017   1.0922 -0.7355148 1.423566 
1 1 1   28    2   65 o   2.5259   0.7254   0.0450   0.0571   0.0532   0.0753   0.0339   0.0876   2.5472   1.0047   2.5045   1.0467 0.4262376E-01 1.450814 
1 1 1   28    2   66 o   2.1658   0.6798  -0.0103   0.0581   0.0022   0.0891  -0.0195   0.0765   2.3091   1.0117   2.0225   0.9081 0.2866070 1.359537 
1 1 1   28    2   67 o   2.7565   0.6510   0.0811   0.0442   0.1116   0.0598   0.0444   0.0655   3.1363   0.9035   2.3767   0.9374 0.7595699 1.301910 
1 1 1   28    2   68 o   2.5477   0.6727   0.0603   0.0454   0.0719   0.0711   0.0523   0.0590   2.6968   0.9968   2.3987   0.9038 0.2981057 1.345495 
1 1 1   28    2   69 o   2.7823   0.6821   0.0820   0.0461   0.0762   0.0616   0.0893   0.0696   2.6897   0.9347   2.8749   0.9937 -0.1851499 1.364180 
1 1 1   28    3    0 o   35.407   1.7756   12.738   1.7602   12.738   1.7602   12.738   1.7602   35.407   2.5111   35.407   2.5111 0.000000 0.000000 
1 1 1   28    3    1 o  118.408   1.0949  140.238   2.5921  144.627   3.7149  136.074   3.6187  120.213   1.5451  116.603   1.5517 3.609489 2.189804 
1 1 1   28    3    2 o   20.202   2.8077   4.2495   1.0928   4.0751   1.5591   4.4180   1.5321   19.768   4.0828   20.636   3.8554 -0.8680534 5.615426 
1 1 1   28    3    3 o  200.446   1.2090  402.084   4.8186  401.245   6.4719  403.128   7.2181  200.222   1.6162  200.669   1.7985 -0.4477386 2.417988 
1 1 1   28    3    4 o   79.466   0.9636   63.203   1.5310   63.936   2.1478   62.446   2.1831   79.935   1.3435   78.996   1.3818 0.9383316 1.927212 
1 1 1   28    3    5 o   59.549   1.1668   35.449   1.3715   35.218   1.7970   35.772   2.1224   59.321   1.5146   59.777   1.7753 -0.4564247 2.333628 
1 1 1   28    3    6 o  146.255   0.9677  214.051   2.8306  214.747   3.9997  213.353   4.0064  146.494   1.3651  146.017   1.3719 0.4766846 1.935390 
1 1 1   28    3    7 f  102.742   0.9110  105.591   1.8705  106.401   2.7023  104.847   2.5917  103.118   1.3103  102.365   1.2659 0.7534637 1.821928 
1 1 1   28    3    8 o   47.692   1.2142   22.770   1.1581   22.580   1.6362   22.962   1.6395   47.491   1.7226   47.892   1.7117 -0.4006462 2.428410 
1 1 1   28    3    9 o   64.792   0.9822   42.008   1.2727   41.389   1.7912   42.639   1.8086   64.310   1.3927   65.274   1.3854 -0.9645691 1.964385 
1 1 1   28    3   10 o   73.463   0.9790   53.988   1.4322   53.785   1.9356   54.234   2.1290   73.313   1.3201   73.613   1.4461 -0.3000793 1.958006 
1 1 1   28    3   11 o  152.778   0.9607  233.576   2.9353  235.817   4.1699  231.376   4.1327  153.505   1.3582  152.052   1.3590 1.452316 1.921347 
1 1 1   28    3   12 o   60.666   0.9982   36.835   1.2107   35.532   1.7048   38.161   1.7197   59.583   1.4306   61.749   1.3925 -2.166348 1.996393 
1 1 1   28    3   13 o   62.649   1.0272   39.343   1.2842   38.265   1.8633   40.318   1.7724   61.828   1.5069   63.470   1.3963 -1.641983 2.054332 
1 1 1   28    3   14 o   46.365   1.1539   21.531   1.0696   22.024   1.5050   21.028   1.5205   46.903   1.6043   45.828   1.6589 1.074806 2.307786 
1 1 1   28    3   15 o   48.149   1.0959   23.201   1.0551   23.525   1.5131   22.895   1.4720   48.476   1.5607   47.822   1.5390 0.6533279 2.191887 
1 1 1   28    3   16 o  125.714   0.8886  158.141   2.2322  158.606   3.2295  157.716   3.0888  125.889   1.2827  125.539   1.2302 0.3498459 1.777272 
1 1 1   28    3   17 o   45.691   1.2036   21.008   1.0938   23.249   1.5339   18.689   1.5602   48.187   1.5917   43.195   1.8060 4.991325 2.407248 
1 1 1   28    3   18 o   84.728   0.8697   71.829   1.4733   71.185   2.0543   72.511   2.1142   84.337   1.2179   85.118   1.2420 -0.7803497 1.739447 
1 1 1   28    3   19 o  164.056   1.0650  269.441   3.4941  274.237   4.9791  264.789   4.9044  165.494   1.5043  162.618   1.5080 2.876160 2.130002 
1 1 1   28    3   20 o   88.762   1.0887   78.902   1.9325   79.145   2.7146   78.652   2.7518   88.901   1.5267   88.622   1.5526 0.2794189 2.177468 
1 1 1   28    3   21 o   94.710   0.9149   89.779   1.7328   90.758   2.4755   88.837   2.4264   95.216   1.2999   94.204   1.2878 1.012276 1.829852 
1 1 1   28    3   22 o   81.446   0.9180   66.418   1.4951   65.402   2.1195   67.424   2.1094   80.825   1.3111   82.067   1.2851 -1.241501 1.835950 
1 1 1   28    3   23 o   37.547   1.3219   14.115   0.9904   14.381   1.4569   13.886   1.3503   37.873   1.9234   37.220   1.8140 0.6529236 2.643838 
1 1 1   28    3   24 o   79.750   0.8504   63.667   1.3557   63.763   1.9466   63.577   1.8892   79.806   1.2196   79.693   1.1853 0.1134949 1.700717 
1 1 1   28    3   25 o   66.425   0.8540   44.181   1.1337   44.041   1.6332   44.310   1.5750   66.323   1.2313   66.528   1.1837 -0.2050095 1.707974 
1 1 1   28    3   26 o   65.760   0.7821   43.264   1.0282   44.200   1.4798   42.391   1.4295   66.447   1.1136   65.074   1.0984 1.373314 1.564124 
1 1 1   28    3   27 o   54.615   0.8571   29.771   0.9287   30.630   1.4138   29.119   1.2317   55.301   1.2783   53.928   1.1420 1.373035 1.714115 
1 1 1   28    3   28 o   55.195   0.7900   30.478   0.8713   31.104   1.2644   29.912   1.2023   55.733   1.1343   54.657   1.0998 1.076233 1.579953 
1 1 1   28    3   29 o   68.807   0.7433   47.357   1.0201   46.797   1.3887   48.014   1.5034   68.368   1.0156   69.246   1.0855 -0.8774948 1.486542 
1 1 1   28    3   30 o   16.356   2.1072   2.7791   0.6619   2.6913   0.8977   2.8838   0.9800   16.081   2.8968   16.631   3.0609 -0.5493507 4.214360 
1 1 1   28    3   31 o   57.178   0.7458   32.783   0.8501   33.296   1.1618   32.191   1.2472   57.664   1.0074   56.692   1.1000 0.9723473 1.491574 
1 1 1   28    3   32 o   52.949   0.7377   28.087   0.7788   28.149   1.0612   28.015   1.1466   53.015   1.0009   52.882   1.0841 0.1333199 1.475491 
1 1 1   28    3   33 o   8.5793   2.3557   0.4285   0.5870   0.1522   0.8012   0.7488   0.8626   7.6572   3.1800   9.5014   3.4765 -1.844274 4.711494 
1 1 1   28    3   34 o   49.387   0.7297   24.500   0.7187   25.571   0.9943   23.329   1.0400   50.524   0.9840   48.250   1.0777 2.273701 1.459351 
1 1 1   28    3   35 o   18.884   1.4398   3.5939   0.5436   3.5311   0.7565   3.6610   0.7816   18.714   2.0211   19.053   2.0511 -0.3387280 2.879572 
1 1 1   28    3   36 o   13.466   1.9428   1.9099   0.5047   1.9057   0.6941   1.9146   0.7352   13.466   2.6722   13.465   2.8207 0.1252174E-02 3.885512 
1 1 1   28    3   37 o   51.104   0.6242   26.218   0.6359   26.815   0.8705   25.536   0.9310   51.733   0.8413   50.474   0.9223 1.258522 1.248371 
1 1 1   28    3   38 o   10.275   2.0738   1.1094   0.4462   1.0982   0.6073   1.1226   0.6577   10.207   2.8610   10.344   3.0030 -0.1369791 4.147677 
1 1 1   28    3   39 o   12.449   1.7634   1.6177   0.4302   1.2378   0.5985   2.0238   0.6189   10.785   2.7625   14.114   2.1924 -3.328511 3.526793 
1 1 1   28    3   40 o   52.826   0.5863   27.997   0.6148   27.876   0.9265   28.092   0.8219   52.715   0.8788   52.937   0.7763 -0.2217255 1.172551 
1 1 1   28    3   41 o   21.640   0.9281   4.7134   0.4009   4.5988   0.5470   4.8463   0.5892   21.361   1.2803   21.919   1.3441 -0.5583935 1.856273 
1 1 1   28    3   42 o   11.233   1.7277   1.3495   0.3781   1.5387   0.5414   1.1695   0.5282   12.039   2.3316   10.428   2.5501 1.610229 3.455384 
1 1 1   28    3   43 o   40.742   0.5513   16.596   0.4470   16.009   0.5988   17.334   0.6718   39.939   0.7497   41.546   0.8085 -1.606987 1.102593 
1 1 1   28    3   44 o   21.224   0.8347   4.5702   0.3529   4.8605   0.4887   4.2541   0.5100   21.943   1.1137   20.505   1.2437 1.438145 1.669470 
1 1 1   28    3   45 o   22.762   0.7322   5.2307   0.3331   5.2758   0.4642   5.1828   0.4784   22.867   1.0149   22.656   1.0557 0.2107048 1.464403 
1 1 1   28    3   46 o   25.331   0.6016   6.4582   0.3035   6.4042   0.4100   6.5237   0.4513   25.222   0.8129   25.440   0.8870 -0.2179642 1.203155 
1 1 1   28    3   47 f   7.1348   1.5872   0.5394   0.2570   0.6556   0.3573   0.4149   0.3698   7.7511   2.2016   6.5186   2.2870 1.232477 3.174479 
1 1 1   28    3   48 o   15.334   0.9170   2.3890   0.2800   2.6168   0.4203   2.2073   0.3755   15.981   1.3151   14.687   1.2782 1.294025 1.833923 
1 1 1   28    3   49 o   12.575   1.0546   1.6177   0.2513   1.5718   0.3077   1.7097   0.4352   12.379   1.2429   12.771   1.7040 -0.3917303 2.109149 
1 1 1   28    3   50 o   10.199   1.0226   1.0755   0.2078   0.9616   0.2823   1.2102   0.3071   9.6073   1.4691   10.791   1.4228 -1.183855 2.045132 
1 1 1   28    3   51 o   16.616   0.5701   2.8128   0.1878   2.8868   0.2517   2.7197   0.2822   16.882   0.7454   16.351   0.8628 0.5313644 1.140212 
1 1 1   28    3   52 o   8.8286   1.1080   0.8509   0.1871   0.8278   0.2923   0.8669   0.2436   8.5854   1.7629   9.0718   1.3428 -0.4863977 2.216056 
1 1 1   28    3   53 o   4.6450   1.2616   0.1779   0.1656   0.2604   0.2484   0.1118   0.2222   5.0983   1.8658   4.1918   1.6987 0.9065204 2.523250 
1 1 1   28    3   54 o   22.338   0.2889   5.0161   0.1271   4.9734   0.1654   5.0775   0.1984   22.236   0.3720   22.440   0.4421 -0.2044487 0.5777768 
1 1 1   28    3   55 o   8.4236   0.7648   0.7400   0.1258   0.7004   0.1597   0.8047   0.2042   8.1745   0.9767   8.6727   1.1771 -0.4981928 1.529557 
1 1 1   28    3   56 o   5.4992   1.0293   0.3754   0.1216   0.2038   0.1978   0.4796   0.1542   4.4367   1.6580   6.5617   1.2204 -2.125006 2.058686 
1 1 1   28    3   57 o   4.8783   1.1329   0.2820   0.1278   0.2995   0.1827   0.2653   0.1788   5.0023   1.6101   4.7543   1.5942 0.2480359 2.265805 
1 1 1   28    3   58 o   3.6808   0.9975   0.1320   0.1036   0.0988   0.1466   0.1652   0.1465   3.4580   1.3887   3.9035   1.4323 -0.4454844 1.995009 
1 1 1   28    3   59 o   7.3346   0.5969   0.5733   0.0864   0.4592   0.1170   0.7105   0.1282   6.5026   0.8994   8.1665   0.7850 -1.663841 1.193824 
1 1 1   28    3   60 o   3.1573   0.8879   0.0935   0.0842   0.0787   0.1176   0.1090   0.1205   3.0437   1.2348   3.2710   1.2761 -0.2272253 1.775768 
1 1 1   28    3   61 o   3.1088   0.8474   0.0855   0.0786   0.1531   0.1112   0.0178   0.1113   3.5977   1.2547   2.6199   1.1392 0.9777517 1.694726 
1 1 1   28    3   62 o   2.8999   0.8142   0.0733   0.0707   0.0604   0.0986   0.0869   0.1014   2.7894   1.1312   3.0103   1.1715 -0.2208939 1.628480 
1 1 1   28    3   63 o   2.9419   0.7977   0.0842   0.0660   0.0838   0.0939   0.0846   0.0927   2.9416   1.1308   2.9421   1.1255 -0.4889965E-03 1.595482 
1 1 1   28    3   64 o   2.9879   0.7596   0.0902   0.0587   0.0578   0.0788   0.1304   0.0879   2.6168   1.0293   3.3590   1.1175 -0.7421517 1.519249 
1 1 1   28    3   65 o   1.9734   0.6358  -0.0410   0.0561  -0.0767   0.0770  -0.0007   0.0819   1.7393   0.8241   2.2076   0.9685 -0.4683578 1.271629 
1 1 1   28    3   66 o   2.4732   0.7088   0.0426   0.0543   0.0440   0.0825   0.0414   0.0720   2.5333   1.0323   2.4130   0.9715 0.1202743 1.417523 
1 1 1   28    3   67 o   2.2459   0.6344   0.0247   0.0472  -0.0354   0.0721   0.0699   0.0625   1.8699   0.8546   2.6218   0.9379 -0.7518251 1.268839 
1 1 1   28    3   68 o   2.3830   0.6445   0.0425   0.0431   0.0783   0.0679   0.0183   0.0559   2.7456   0.9781   2.0204   0.8395 0.7252483 1.288971 
1 1 1   28    4    0 o   62.744   1.0445   39.450   1.8514   39.450   1.8514   39.450   1.8514   62.744   1.4772   62.744   1.4772 0.000000 0.000000 
1 1 1   28    4    1 o   41.347   1.4584   17.280   1.1912   18.319   1.5955   15.970   1.7906   42.771   1.8651   39.923   2.2426 2.848156 2.916842 
1 1 1   28    4    2 o   75.249   0.9454   56.660   1.4227   57.681   2.0201   55.655   2.0041   75.921   1.3304   74.576   1.3436 1.345612 1.890851 
1 1 1   28    4    3 o  181.280   1.0907  328.871   3.9480  327.773   5.4257  330.107   5.7556  180.963   1.4991  181.597   1.5847 -0.6333160 2.181439 
1 1 1   28    4    4 f   20.083   2.6026   4.1306   1.0221   4.3857   1.4395   3.8713   1.4515   20.892   3.4452   19.273   3.9019 1.618252 5.205196 
1 1 1   28    4    5 o  110.189   0.8862  121.467   1.9528  123.880   2.7842  119.131   2.7396  111.265   1.2512  109.112   1.2554 2.153694 1.772406 
1 1 1   28    4    6 f   77.151   0.9416   59.658   1.4507   57.073   2.0782   62.115   2.0261   75.517   1.3760   78.786   1.2858 -3.268936 1.883252 
1 1 1   28    4    7 o  120.689   0.9316  145.727   2.2409  146.227   3.3126  145.305   3.0427  120.876   1.3703  120.502   1.2625 0.3740463 1.863201 
1 1 1   28    4    8 o   87.324   0.9137   76.294   1.5899   76.131   2.1568   76.489   2.3528   87.224   1.2364   87.424   1.3456 -0.1993561 1.827365 
1 1 1   28    4    9 o  185.849   1.0684  345.669   3.9706  342.070   5.5525  349.435   5.6803  184.860   1.5018  186.837   1.5201 -1.977280 2.136863 
1 1 1   28    4   10 o   46.611   1.1762   21.775   1.0945   23.340   1.5505   20.221   1.5452   48.284   1.6056   44.938   1.7192 3.346153 2.352414 
1 1 1   28    4   11 o   26.672   1.8107   7.1413   0.9650   6.9230   1.3796   7.3505   1.3504   26.270   2.6258   27.073   2.4939 -0.8031311 3.621361 
1 1 1   28    4   12 o   32.894   1.4973   10.827   0.9842   11.423   1.4215   10.278   1.3642   33.763   2.1051   32.025   2.1298 1.737209 2.994581 
1 1 1   28    4   13 o  135.589   0.8869  183.982   2.4051  183.923   3.3905  184.042   3.4122  135.567   1.2505  135.610   1.2581 -0.4328918E-01 1.773849 
1 1 1   28    4   14 o  192.402   1.0756  370.538   4.1380  367.190   5.7783  374.063   5.9286  191.512   1.5086  193.292   1.5336 -1.780472 2.151219 
1 1 1   28    4   15 o   29.628   1.5190   8.8159   0.8976   9.5737   1.2696   8.0585   1.2692   30.907   2.0539   28.350   2.2385 2.556980 3.037973 
1 1 1   28    4   16 o   77.817   0.8395   60.693   1.3044   62.839   1.8161   58.406   1.8747   79.242   1.1459   76.391   1.2270 2.850563 1.678912 
1 1 1   28    4   17 o   16.032   2.7929   2.6898   0.8905   2.9203   1.2859   2.4774   1.2344   16.683   3.9168   15.380   3.9825 1.302921 5.585793 
1 1 1   28    4   18 o   10.083   2.9137   0.3548   0.9385  -0.0193   1.4015   0.6591   1.2638   9.6478   4.1149   10.517   4.1262 -0.8694258 5.827375 
1 1 1   28    4   19 o   60.605   1.0529   36.734   1.2753   38.643   1.8392   34.966   1.7698   62.120   1.4803   59.090   1.4976 3.030437 2.105752 
1 1 1   28    4   20 o   81.433   0.9504   66.402   1.5474   66.001   2.2096   66.789   2.1678   81.191   1.3607   81.676   1.3271 -0.4856720 1.900722 
1 1 1   28    4   21 o   19.718   2.5040   4.0427   0.9536   3.2340   1.3597   4.8254   1.3378   17.542   3.9680   21.894   3.0552 -4.352337 5.007921 
1 1 1   28    4   22 o   76.242   1.1537   58.250   1.7249   58.268   2.2304   58.223   2.7210   76.271   1.4621   76.212   1.7851 0.5977631E-01 2.307499 
1 1 1   28    4   23 o   19.377   2.4050   3.9681   0.8884   3.0496   1.3093   4.7517   1.2094   17.024   3.9233   21.730   2.7827 -4.705839 4.809937 
1 1 1   28    4   24 o   37.729   1.2374   14.273   0.9319   14.271   1.2792   14.275   1.3604   37.729   1.6952   37.729   1.8029 0.6332397E-03 2.474720 
1 1 1   28    4   25 o   29.295   1.5139   8.4683   0.8718   7.8597   1.1178   9.4135   1.3930   27.983   1.9973   30.607   2.2757 -2.624186 3.027871 
1 1 1   28    4   26 o   33.582   1.1534   11.319   0.7698   11.404   1.0342   11.213   1.1526   33.729   1.5330   33.434   1.7237 0.2947159 2.306823 
1 1 1   28    4   27 o   44.753   0.8984   20.078   0.8009   20.230   1.0876   19.898   1.1840   44.942   1.2100   44.564   1.3284 0.3784103 1.796861 
1 1 1   28    4   28 o   78.844   0.8004   62.261   1.2603   62.340   1.7374   62.173   1.8309   78.900   1.1010   78.788   1.1619 0.1122665 1.600726 
1 1 1   28    4   29 o   66.705   0.7356   44.551   0.9811   44.336   1.3711   44.777   1.4045   66.541   1.0303   66.870   1.0502 -0.3289642 1.471202 
1 1 1   28    4   30 o   37.140   0.9367   13.800   0.6944   13.418   0.9468   14.244   1.0215   36.588   1.2938   37.693   1.3550 -1.104923 1.873493 
1 1 1   28    4   31 o   31.430   1.0395   9.8528   0.6499   9.3737   0.8676   10.465   0.9811   30.568   1.4192   32.291   1.5192 -1.723658 2.078919 
1 1 1   28    4   32 o   75.643   0.6325   57.292   0.9554   57.210   1.3147   57.383   1.3907   75.589   0.8697   75.697   0.9186 -0.1085892 1.264933 
1 1 1   28    4   33 o   9.2593   2.3392   0.7511   0.5493   0.8210   0.7662   0.6772   0.7879   9.4605   3.2943   9.0580   3.3218 0.4024782 4.678364 
1 1 1   28    4   34 o   43.673   0.7044   19.112   0.6145   19.091   0.8480   19.135   0.8917   43.650   0.9714   43.696   1.0203 -0.4600525E-01 1.408802 
1 1 1   28    4   35 o   18.403   1.3465   3.4247   0.4940   3.5341   0.6793   3.3020   0.7198   18.723   1.8140   18.083   1.9904 0.6400414 2.693011 
1 1 1   28    4   36 o   36.972   0.7217   13.721   0.5321   13.876   0.7275   13.543   0.7803   37.201   0.9778   36.743   1.0618 0.4573479 1.443433 
1 1 1   28    4   37 o   52.018   0.6002   27.120   0.6242   27.054   0.8956   27.181   0.8704   51.955   0.8619   52.080   0.8356 -0.1250229 1.200473 
1 1 1   28    4   38 o   31.931   0.7451   10.238   0.4756   9.9395   0.6745   10.534   0.6709   31.465   1.0718   32.396   1.0354 -0.9312210 1.490234 
1 1 1   28    4   39 o   7.5387   1.9595   0.4091   0.4140   0.0088   0.5959   0.7825   0.5755   6.2717   2.6794   8.8056   2.8600 -2.533925 3.919027 
1 1 1   28    4   40 o   11.458   1.9321   1.3663   0.4290   1.6648   0.6933   1.1811   0.5461   12.425   2.8494   10.491   2.6101 1.933948 3.864119 
1 1 1   28    4   41 o   33.933   0.6306   11.575   0.4276   11.075   0.6075   12.065   0.6019   33.203   0.9149   34.663   0.8682 -1.460232 1.261278 
1 1 1   28    4   42 o   13.402   1.2764   1.8356   0.3419   1.9111   0.4826   1.7596   0.4843   13.685   1.7635   13.118   1.8457 0.5662298 2.552730 
1 1 1   28    4   43 o   33.446   0.5953   11.270   0.3932   11.397   0.5184   11.098   0.6033   33.683   0.7696   33.208   0.9084 0.4751358 1.190556 
1 1 1   28    4   44 o   26.749   0.6296   7.1944   0.3357   7.0861   0.4546   7.3242   0.4977   26.535   0.8566   26.963   0.9230 -0.4284019 1.259244 
1 1 1   28    4   45 o   29.253   0.5366   8.6104   0.3138   8.7598   0.4411   8.4573   0.4466   29.513   0.7472   28.994   0.7702 0.5191517 1.073105 
1 1 1   28    4   46 o   15.614   0.8411   2.4806   0.2626   2.4657   0.3690   2.4959   0.3739   15.567   1.1851   15.660   1.1938 -0.9313679E-01 1.682158 
1 1 1   28    4   47 o   16.574   0.7209   2.7810   0.2387   2.6426   0.3284   2.9362   0.3476   16.138   1.0174   17.010   1.0217 -0.8718967 1.441852 
1 1 1   28    4   48 o   6.9794   1.4209   0.5292   0.2205   0.7369   0.3063   0.3059   0.3176   8.1929   1.9039   5.7659   2.1096 2.427066 2.841726 
1 1 1   28    4   49 o   5.1589   1.4371   0.0945   0.2469   0.4088   0.3361  -0.2738   0.3638   6.2992   2.1832   4.0186   1.8694 2.280643 2.874180 
1 1 1   28    4   50 o   5.2098   1.3577   0.2500   0.1875   0.2819   0.2599   0.2154   0.2708   5.3653   1.9137   5.0543   1.9266 0.3109522 2.715498 
1 1 1   28    4   51 o   8.8238   1.2255   0.8809   0.1951   0.8015   0.3497   0.9168   0.2350   8.2837   2.1055   9.3639   1.2550 -1.080192 2.451093 
1 1 1   28    4   52 o   5.1301   1.3193   0.2563   0.1752   0.3357   0.2664   0.1958   0.2327   5.5738   1.9423   4.6864   1.7861 0.8874021 2.638679 
1 1 1   28    4   53 o   14.913   0.5312   2.2797   0.1571   2.2422   0.2366   2.3094   0.2102   14.780   0.8003   15.046   0.6986 -0.2657957 1.062353 
1 1 1   28    4   54 o   20.459   0.3494   4.2344   0.1429   4.0788   0.2001   4.3962   0.2041   20.074   0.4985   20.845   0.4897 -0.7706623 0.6987731 
1 1 1   28    4   55 o   8.2476   0.7430   0.7216   0.1219   0.7069   0.1637   0.7401   0.1827   8.1756   1.0011   8.3195   1.0982 -0.1439495 1.486010 
1 1 1   28    4   56 o   9.9263   0.3619   1.0244   0.0605   1.0446   0.0695   0.9603   0.1235   10.182   0.3411   9.6707   0.6385 0.5110874 0.7238886 
1 1 1   28    4   57 o   7.4437   0.8082   0.6128   0.1195   0.6003   0.1782   0.6230   0.1610   7.3282   1.2162   7.5591   1.0647 -0.2309651 1.616346 
1 1 1   28    4   58 o   3.0392   0.9175   0.0435   0.0979   0.0424   0.1295   0.0450   0.1495   2.9591   1.2562   3.1194   1.3376 -0.1603963 1.834982 
1 1 1   28    4   59 o   3.8298   0.9396   0.1768   0.0921   0.2390   0.1258   0.1050   0.1351   4.3501   1.3260   3.3095   1.3315 1.040612 1.879128 
1 1 1   28    4   60 o   5.0270   0.8436   0.3081   0.0837   0.3321   0.1153   0.2814   0.1217   5.2890   1.1239   4.7650   1.2583 0.5239649 1.687154 
1 1 1   28    4   61 o   2.9400   0.8477   0.0689   0.0787   0.0630   0.1109   0.0750   0.1118   2.8965   1.1909   2.9835   1.2066 -0.8701348E-01 1.695343 
1 1 1   28    4   62 f   4.2001   0.7977   0.2142   0.0704   0.2668   0.0972   0.1563   0.1020   4.7770   1.0465   3.6232   1.2043 1.153841 1.595479 
1 1 1   28    4   63 o   2.6763   0.7644   0.0546   0.0633   0.0624   0.0876   0.0461   0.0915   2.7237   1.0806   2.6290   1.0815 0.9477806E-01 1.528842 
1 1 1   28    4   64 o   3.4540   0.6815   0.1283   0.0551   0.0424   0.0755   0.2262   0.0806   2.4548   0.9922   4.4532   0.9346 -1.998351 1.363072 
1 1 1   28    4   65 o   2.0028   0.6358  -0.0197   0.0530  -0.0239   0.0729  -0.0150   0.0771   1.9478   0.8799   2.0579   0.9181 -0.1100787 1.271665 
1 1 1   28    4   66 o   5.0240   0.4718   0.2646   0.0472   0.2909   0.0704   0.2431   0.0637   5.2478   0.6712   4.8002   0.6631 0.4475760 0.9435466 
1 1 1   28    4   67 o   3.8404   0.5604   0.1640   0.0419   0.1459   0.0637   0.1778   0.0556   3.5797   0.8923   4.1012   0.6782 -0.5214734 1.120755 
1 1 1   28    5    0 o  190.523   1.0860  363.253   5.8514  363.253   5.8514  363.253   5.8514  190.523   1.5358  190.523   1.5358 0.000000 0.000000 
1 1 1   28    5    1 f   63.526   1.0259   40.421   1.3006   40.828   1.7862   39.961   1.8974   63.869   1.3983   63.183   1.5015 0.6863213 2.051805 
1 1 1   28    5    2 o   82.163   0.9859   67.712   1.5822   68.251   2.0340   66.886   2.5177   82.586   1.2315   81.740   1.5401 0.8460693 1.971883 
1 1 1   28    5    3 o   88.225   0.8727   77.879   1.5396   79.721   2.1900   76.080   2.1650   89.256   1.2268   87.194   1.2415 2.062897 1.745344 
1 1 1   28    5    4 o   95.547   0.8601   91.354   1.6436   91.868   2.3223   90.839   2.3264   95.816   1.2118   95.278   1.2209 0.5382538 1.720186 
1 1 1   28    5    5 o   29.127   1.7067   8.5300   0.9914   8.9792   1.3768   8.0463   1.4287   29.929   2.3000   28.325   2.5221 1.604250 3.413341 
1 1 1   28    5    6 o  106.562   0.8590  113.516   1.8295  110.542   2.5320  116.766   2.6465  105.104   1.2045  108.021   1.2250 -2.917282 1.717985 
1 1 1   28    5    7 o   84.188   1.0789   70.919   1.8121   70.464   2.4733   71.445   2.6625   83.900   1.4739   84.476   1.5759 -0.5757751 2.157768 
1 1 1   28    5    8 f  135.860   0.9013  184.722   2.4488  184.598   3.4438  184.849   3.4828  135.815   1.2678  135.906   1.2813 -0.9115601E-01 1.802546 
1 1 1   28    5    9 o  132.895   0.8899  176.743   2.3652  176.300   3.3282  177.194   3.3619  132.727   1.2538  133.062   1.2633 -0.3351135 1.779858 
1 1 1   28    5   10 o   13.766   2.9647   1.9091   0.8949   1.6129   1.2564   2.2141   1.2749   12.902   4.2258   14.631   4.1595 -1.729121 5.929453 
1 1 1   28    5   11 o  175.014   1.0105  306.602   3.5365  305.156   4.9549  308.103   5.0492  174.595   1.4190  175.433   1.4391 -0.8383942 2.020988 
1 1 1   28    5   12 o  102.045   0.8807  104.223   1.7973  104.588   2.5340  103.854   2.5495  102.226   1.2394  101.865   1.2514 0.3603745 1.761311 
1 1 1   28    5   13 o   45.126   1.1155   20.384   1.0064   20.709   1.4459   20.078   1.4016   45.475   1.5898   44.777   1.5651 0.6972733 2.230946 
1 1 1   28    5   14 o   58.944   0.9481   34.787   1.1175   34.060   1.5829   35.510   1.5779   58.329   1.3568   59.560   1.3246 -1.230583 1.896226 
1 1 1   28    5   15 o  104.745   0.9470  109.702   1.9780  108.194   2.6865  111.487   2.9231  103.964   1.2920  105.526   1.3850 -1.562248 1.894092 
1 1 1   28    5   16 o   28.332   1.6452   8.0785   0.9292   7.6569   1.3464   8.4618   1.2840   27.619   2.4375   29.044   2.2104 -1.425091 3.290478 
1 1 1   28    5   17 o   75.040   0.9407   56.440   1.4095   57.732   1.9524   55.034   2.0371   75.940   1.2855   74.139   1.3738 1.801575 1.881450 
1 1 1   28    5   18 o   58.347   0.9923   33.949   1.1554   31.922   1.5724   36.329   1.7036   56.462   1.3924   60.232   1.4142 -3.769791 1.984645 
1 1 1   28    5   19 o   32.348   1.4476   10.497   0.9351   10.522   1.2882   10.470   1.3596   32.390   1.9885   32.306   2.1043 0.8452988E-01 2.895208 
1 1 1   28    5   20 o   59.087   0.9765   34.945   1.1536   36.184   1.6515   33.765   1.6121   60.109   1.3738   58.064   1.3882 2.044910 1.953046 
1 1 1   28    5   21 o   12.873   2.9629   1.5189   0.8821   1.0189   1.1557   2.2167   1.3652   11.075   4.0268   14.670   4.3475 -3.595299 5.925888 
1 1 1   28    5   22 o   34.161   1.3101   11.726   0.8904   11.928   1.2049   11.484   1.3214   34.490   1.7468   33.831   1.9529 0.6590118 2.620150 
1 1 1   28    5   23 f   54.255   0.9026   29.486   0.9773   29.554   1.3400   29.408   1.4284   54.324   1.2334   54.185   1.3181 0.1393471 1.805172 
1 1 1   28    5   24 o   61.140   0.8704   37.354   1.0556   36.792   1.4011   38.091   1.6054   60.616   1.1557   61.665   1.3017 -1.049229 1.740749 
1 1 1   28    5   25 o   30.713   1.3236   9.4784   0.8077   9.5563   1.0845   9.3815   1.2103   30.861   1.7571   30.564   1.9799 0.2973042 2.647128 
1 1 1   28    5   26 o  103.083   0.7824  106.376   1.6123  105.360   2.2390  107.468   2.3234  102.575   1.0914  103.592   1.1214 -1.017044 1.564875 
1 1 1   28    5   27 o   76.753   0.7123   58.962   1.0932   57.093   1.5310   60.906   1.5613   75.512   1.0138   77.994   1.0009 -2.482071 1.424625 
1 1 1   28    5   28 o   13.749   2.3173   1.9863   0.6282   1.8582   0.8598   2.1330   0.9200   13.275   3.2583   14.223   3.2960 -0.9482059 4.634619 
1 1 1   28    5   29 o   25.850   1.2281   6.7393   0.6322   7.3307   0.8846   6.1219   0.9038   27.020   1.6370   24.680   1.8311 2.340693 2.456187 
1 1 1   28    5   30 f   22.123   1.3387   4.9136   0.5901   4.3440   0.8158   5.5385   0.8545   20.776   1.9633   23.470   1.8205 -2.693720 2.677496 
1 1 1   28    5   31 o   45.161   0.7548   20.436   0.6817   20.419   0.9672   20.454   0.9609   45.141   1.0713   45.181   1.0634 -0.3914261E-01 1.509525 
1 1 1   28    5   32 o   38.996   0.8164   15.270   0.6354   15.681   0.8785   14.818   0.9202   39.552   1.1106   38.440   1.1969 1.111923 1.632779 
1 1 1   28    5   33 o   10.754   2.2853   1.1877   0.5328   1.3798   0.7738   1.0145   0.7347   11.453   3.2355   10.055   3.2282 1.397289 4.570559 
1 1 1   28    5   34 o   10.949   2.1883   1.2609   0.5020   1.1291   0.7084   1.3937   0.7114   10.434   3.1399   11.464   3.0489 -1.029445 4.376653 
1 1 1   28    5   35 o   55.747   0.5969   31.142   0.6655   30.982   0.9431   31.301   0.9392   55.603   0.8481   55.890   0.8402 -0.2867432 1.193838 
1 1 1   28    5   36 o   37.669   0.7055   14.194   0.5307   13.515   0.7266   14.971   0.7771   36.707   0.9897   38.631   1.0057 -1.924496 1.411047 
1 1 1   28    5   37 o   23.845   0.9333   5.7279   0.4443   5.3330   0.6281   6.1233   0.6286   23.016   1.3645   24.673   1.2738 -1.657183 1.866618 
1 1 1   28    5   38 o   22.419   0.9554   5.0725   0.4278   4.7833   0.6070   5.3578   0.6029   21.778   1.3936   23.060   1.3072 -1.282547 1.910760 
1 1 1   28    5   39 o   29.574   0.8015   8.7934   0.4615   8.8424   0.7440   8.7627   0.5883   29.619   1.2559   29.528   0.9962 0.9076881E-01 1.603020 
1 1 1   28    5   40 o   14.962   1.2278   2.2834   0.3663   2.1101   0.5228   2.4505   0.5133   14.391   1.8165   15.533   1.6522 -1.142182 2.455518 
1 1 1   28    5   41 o   32.677   0.6142   10.736   0.3992   10.693   0.5961   10.771   0.5375   32.609   0.9140   32.745   0.8208 -0.1360474 1.228430 
1 1 1   28    5   42 o   19.076   0.9180   3.7100   0.3464   3.8662   0.4630   3.5115   0.5219   19.556   1.1838   18.597   1.4033 0.9593029 1.835985 
1 1 1   28    5   43 o   24.693   0.6464   6.1408   0.3192   6.0679   0.4453   6.2179   0.4577   24.544   0.9071   24.843   0.9212 -0.2986832 1.292846 
1 1 1   28    5   44 o   10.803   1.4112   1.2437   0.2922   1.1966   0.3910   1.3033   0.4397   10.591   1.9162   11.014   2.0722 -0.4235182 2.822415 
1 1 1   28    5   45 o   16.550   0.7911   2.7817   0.2618   2.7383   0.3680   2.8262   0.3726   16.419   1.1208   16.681   1.1169 -0.2625694 1.582271 
1 1 1   28    5   46 o   21.368   0.5931   4.6132   0.2534   4.6779   0.3552   4.5462   0.3616   21.524   0.8251   21.212   0.8523 0.3121395 1.186260 
1 1 1   28    5   47 o   26.697   0.4653   7.1770   0.2482   7.1555   0.3440   7.2004   0.3585   26.658   0.6452   26.735   0.6706 -0.7630730E-01 0.9305682 
1 1 1   28    5   48 o   5.8938   1.4072   0.3359   0.2067   0.1602   0.2883   0.5215   0.2964   4.9142   1.9573   6.8735   2.0224 -1.959297 2.814450 
1 1 1   28    5   49 o   12.150   0.9977   1.5566   0.2397   1.7718   0.3338   1.3274   0.3444   13.073   1.2766   11.227   1.5336 1.845493 1.995400 
1 1 1   28    5   50 o   5.2335   1.4032   0.2500   0.2019   0.2465   0.2985   0.2530   0.2740   5.2623   2.0180   5.2046   1.9501 0.5763674E-01 2.806317 
1 1 1   28    5   51 o   9.1456   1.0497   0.8924   0.1861   1.0874   0.2836   0.7451   0.2465   10.097   1.4045   8.1941   1.5604 1.903088 2.099385 
1 1 1   28    5   52 o   5.4763   1.2437   0.3407   0.1548   0.3099   0.2306   0.3661   0.2090   5.2967   1.8102   5.6558   1.7060 -0.3591232 2.487394 
1 1 1   28    5   53 o   6.5802   1.0890   0.4971   0.1414   0.5847   0.2043   0.4167   0.1958   7.1767   1.4740   5.9837   1.6033 1.193018 2.177907 
1 1 1   28    5   54 o   3.7977   0.9799   0.0753   0.1202  -0.1776   0.1791   0.2826   0.1621   2.6480   1.2556   4.9473   1.5048 -2.299299 1.959776 
1 1 1   28    5   55 f   6.6645   0.8082   0.4870   0.1055   0.4883   0.1473   0.4857   0.1512   6.7325   1.0941   6.5964   1.1897 0.1361127 1.616343 
1 1 1   28    5   56 o   8.5326   0.4762   0.7622   0.0787   0.7930   0.1010   0.7145   0.1257   8.7940   0.5743   8.2712   0.7597 0.5228205 0.9523213 
1 1 1   28    5   57 o   4.9412   0.9319   0.2982   0.0963   0.3720   0.1342   0.2198   0.1384   5.6184   1.2278   4.2640   1.4023 1.354367 1.863838 
1 1 1   28    5   58 o   3.3472   0.9222   0.1152   0.0891   0.1257   0.1255   0.1044   0.1265   3.4198   1.3093   3.2747   1.2989 0.1451924 1.844309 
1 1 1   28    5   59 o   2.8789   0.8740   0.0247   0.0950  -0.0660   0.1412   0.0997   0.1284   2.5137   1.1676   3.2440   1.3009 -0.7303360 1.748002 
1 1 1   28    5   60 o   4.2682   0.9072   0.2298   0.0861   0.1743   0.1274   0.2764   0.1167   3.7897   1.3412   4.7467   1.2218 -0.9570005 1.814326 
1 1 1   28    5   61 o   3.3620   0.8399   0.1044   0.0817  -0.0217   0.1172   0.2238   0.1140   2.4715   1.1161   4.2525   1.2555 -1.780977 1.679864 
1 1 1   28    5   62 o   2.5749   0.7824   0.0200   0.0736  -0.0133   0.1067   0.0502   0.1016   2.4084   1.0770   2.7413   1.1351 -0.3329377 1.564771 
1 1 1   28    5   63 o   2.9397   0.7999   0.0830   0.0663   0.0945   0.0960   0.0725   0.0916   3.0457   1.1512   2.8336   1.1109 0.2121251 1.599768 
1 1 1   28    5   64 o   2.8961   0.7526   0.0847   0.0561   0.0776   0.0715   0.0962   0.0904   2.7578   1.0018   3.0343   1.1235 -0.2764335 1.505280 
1 1 1   28    5   65 o   2.6654   0.6893   0.0710   0.0479   0.0757   0.0645   0.0652   0.0717   2.6980   0.9541   2.6328   0.9950 0.6528258E-01 1.378522 
1 1 1   28    5   66 o   2.8683   0.6567   0.0905   0.0427   0.0871   0.0566   0.0951   0.0650   2.8075   0.8951   2.9290   0.9612 -0.1215270 1.313417 
1 1 1   28    5   67 o   2.8458   0.5801   0.0893   0.0402   0.1441   0.0535   0.0178   0.0611   3.6070   0.7644   2.0846   0.8728 1.522389 1.160248 
1 1 1   28    6    0 o  101.192   0.8444  102.478   2.4161  102.478   2.4161  102.478   2.4161  101.192   1.1942  101.192   1.1942 0.000000 0.000000 
1 1 1   28    6    1 o   61.054   0.9544   37.296   1.1651   38.489   1.6651   36.151   1.6309   62.011   1.3426   60.098   1.3569 1.913593 1.908851 
1 1 1   28    6    2 o   72.096   0.9432   51.967   1.3447   51.637   1.7709   52.417   2.0664   71.831   1.2327   72.362   1.4278 -0.5307083 1.886320 
1 1 1   28    6    3 o   21.265   2.2470   4.6689   0.9109   5.8186   1.2951   3.5435   1.2814   24.077   2.6895   18.453   3.6004 5.623919 4.494046 
1 1 1   28    6    4 o   45.784   1.1333   21.003   1.0369   21.978   1.4653   20.024   1.4674   46.851   1.5638   44.717   1.6408 2.133461 2.266635 
1 1 1   28    6    5 o  102.527   0.8356  105.197   1.7135  105.186   2.4137  105.207   2.4329  102.522   1.1771  102.533   1.1864 -0.1004028E-01 1.671286 
1 1 1   28    6    6 o   30.809   1.5118   9.5151   0.9314   9.2749   1.3129   9.7585   1.3215   30.417   2.1582   31.201   2.1178 -0.7843094 3.023677 
1 1 1   28    6    7 o   91.123   0.8607   83.126   1.5646   82.758   2.2932   83.447   2.1402   90.932   1.2609   91.315   1.1719 -0.3833389 1.721401 
1 1 1   28    6    8 o  182.589   1.0897  333.927   3.9651  334.950   5.3889  332.719   5.8550  182.904   1.4731  182.273   1.6061 0.6311798 2.179384 
1 1 1   28    6    9 o   25.907   1.9119   6.7150   0.9855   5.8120   1.3526   7.7368   1.4389   24.053   2.8117   27.761   2.5915 -3.708157 3.823802 
1 1 1   28    6   10 o   93.236   0.8718   86.988   1.6251   86.325   2.2639   87.692   2.3341   92.870   1.2188   93.601   1.2468 -0.7306671 1.743614 
1 1 1   28    6   11 o  147.823   1.0646  218.772   3.1439  219.735   4.5621  217.901   4.3386  148.128   1.5399  147.518   1.4705 0.6102295 2.129276 
1 1 1   28    6   12 o   68.960   0.9700   47.489   1.3350   45.845   1.8189   49.408   1.9655   67.671   1.3439   70.248   1.3990 -2.577309 1.939930 
1 1 1   28    6   13 o   91.002   0.9112   82.926   1.6578   84.018   2.3225   81.793   2.3670   91.614   1.2675   90.389   1.3094 1.224419 1.822380 
1 1 1   28    6   14 o   34.613   1.5025   12.099   1.0291   12.675   1.3792   11.375   1.5456   35.558   1.9393   33.668   2.2954 1.890327 3.004975 
1 1 1   28    6   15 o   44.719   1.1958   20.133   1.0552   20.664   1.3940   19.421   1.6148   45.421   1.5346   44.017   1.8343 1.403442 2.391531 
1 1 1   28    6   16 o   77.213   0.9242   59.689   1.4194   59.663   1.9097   59.721   2.1216   77.199   1.2368   77.226   1.3736 -0.2721405E-01 1.848392 
1 1 1   28    6   17 o   18.590   2.5699   3.6004   0.9150   3.5409   1.2207   3.6765   1.3824   18.443   3.4374   18.737   3.8212 -0.2943954 5.139742 
1 1 1   28    6   18 o   20.651   2.1825   4.2854   0.8934   4.2092   1.1821   4.3868   1.3643   20.448   2.8906   20.855   3.2708 -0.4075222 4.365093 
1 1 1   28    6   19 o   40.865   1.1030   16.692   0.8921   16.453   1.1757   17.017   1.3696   40.526   1.4506   41.204   1.6619 -0.6776009 2.205961 
1 1 1   28    6   20 o   9.2438   2.6170   0.4270   0.7319   0.4921   0.9793   0.3448   1.1014   9.2060   3.6260   9.2816   3.7744 -0.7557964E-01 5.233961 
1 1 1   28    6   21 o   60.225   0.8112   36.225   0.9724   35.424   1.3061   37.220   1.4563   59.484   1.0979   60.966   1.1944 -1.482300 1.622309 
1 1 1   28    6   22 o   60.350   0.7978   36.468   0.9629   36.134   1.3590   36.805   1.3646   60.072   1.1312   60.628   1.1254 -0.5556412 1.595621 
1 1 1   28    6   23 o   22.257   1.6961   4.9728   0.7540   5.3374   1.0959   4.6450   1.0390   23.031   2.3791   21.483   2.4181 1.547829 3.392210 
1 1 1   28    6   24 o   76.503   0.7509   58.591   1.1487   57.084   1.6126   60.144   1.6367   75.504   1.0679   77.503   1.0559 -1.998909 1.501756 
1 1 1   28    6   25 o   60.538   0.7840   36.712   0.9489   36.413   1.3589   36.996   1.3255   60.297   1.1268   60.780   1.0904 -0.4835434 1.568051 
1 1 1   28    6   26 f   36.853   1.0632   13.622   0.7834   14.079   1.1129   13.173   1.1029   37.467   1.4852   36.238   1.5217 1.229229 2.126342 
1 1 1   28    6   27 o   46.834   0.8668   21.978   0.8118   21.731   1.1366   22.237   1.1598   46.565   1.2205   47.103   1.2312 -0.5380135 1.733593 
1 1 1   28    6   28 o   34.071   1.0462   11.652   0.7127   11.977   1.0083   11.327   1.0074   34.548   1.4593   33.595   1.4994 0.9528885 2.092340 
1 1 1   28    6   29 o   12.911   2.3512   1.6647   0.6233   2.5039   0.9686   1.0715   0.8143   15.400   3.2464   10.423   3.4021 4.977672 4.702443 
1 1 1   28    6   30 o   8.5772   2.2843   0.5191   0.5455   0.2385   0.7663   0.8074   0.7766   7.7167   3.1448   9.4377   3.3138 -1.721040 4.568514 
1 1 1   28    6   31 o   18.948   1.4207   3.6231   0.5375   3.8850   0.7645   3.3670   0.7559   19.631   1.9472   18.266   2.0693 1.365002 2.841403 
1 1 1   28    6   32 o   49.554   0.6888   24.581   0.6808   24.190   0.9261   25.040   1.0043   49.130   0.9425   49.978   1.0048 -0.8482170 1.377608 
1 1 1   28    6   33 o   38.414   0.7493   14.771   0.5751   15.668   0.8345   13.961   0.7935   39.521   1.0558   37.306   1.0635 2.215481 1.498594 
1 1 1   28    6   34 o   8.3087   2.0869   0.5306   0.4690   1.0035   0.6600   0.0481   0.6666   9.8680   3.0430   6.7495   2.8568 3.118536 4.173855 
1 1 1   28    6   35 o   15.374   1.4509   2.3972   0.4458   2.4283   0.6217   2.3643   0.6396   15.481   2.0079   15.267   2.0949 0.2143888 2.901783 
1 1 1   28    6   36 f   25.611   0.8985   6.6242   0.4585   7.0005   0.6342   6.2120   0.6636   26.384   1.2018   24.838   1.3359 1.546755 1.796937 
1 1 1   28    6   37 o   30.915   0.7224   9.6020   0.4465   9.3188   0.6272   9.8932   0.6359   30.452   1.0298   31.379   1.0133 -0.9269981 1.444756 
1 1 1   28    6   38 o   27.115   0.7441   7.3967   0.4030   6.9523   0.5672   7.8498   0.5728   26.288   1.0789   27.941   1.0249 -1.653389 1.488114 
1 1 1   28    6   39 o   23.447   0.7978   5.5398   0.3741   5.4191   0.5278   5.6617   0.5303   23.189   1.1380   23.706   1.1186 -0.5166168 1.595670 
1 1 1   28    6   40 o   16.438   1.0256   2.7408   0.3370   2.8725   0.4819   2.6149   0.4714   16.827   1.4319   16.049   1.4687 0.7782993 2.051169 
1 1 1   28    6   41 o   12.638   1.2675   1.6385   0.3203   1.6866   0.4542   1.5909   0.4518   12.827   1.7703   12.450   1.8144 0.3769369 2.534980 
1 1 1   28    6   42 o   8.3515   1.6131   0.7463   0.2888   1.0337   0.4105   0.4647   0.4063   9.7838   2.1559   6.9191   2.4000 2.864651 3.226129 
1 1 1   28    6   43 o   13.036   1.0335   1.7420   0.2686   1.8916   0.3788   1.5908   0.3808   13.613   1.3913   12.458   1.5285 1.155404 2.066935 
1 1 1   28    6   44 o   29.068   0.4983   8.4905   0.2895   8.2023   0.3992   8.8100   0.4203   28.550   0.6991   29.586   0.7103 -1.035866 0.9966584 
1 1 1   28    6   45 o   15.138   0.8099   2.3321   0.2450   2.2347   0.3398   2.4378   0.3538   14.809   1.1471   15.468   1.1436 -0.6592779 1.619776 
1 1 1   28    6   46 o   21.091   0.5593   4.4946   0.2359   4.5026   0.3354   4.4868   0.3319   21.108   0.7945   21.073   0.7875 0.3510475E-01 1.118640 
1 1 1   28    6   47 o   5.7856   1.4601   0.3264   0.2145   0.3760   0.2974   0.2726   0.3098   6.0325   2.0560   5.5387   2.0738 0.4937615 2.920239 
1 1 1   28    6   48 o   7.5835   1.2936   0.6376   0.1941   0.5600   0.2658   0.7263   0.2842   7.0800   1.8550   8.0870   1.8033 -1.007016 2.587101 
1 1 1   28    6   49 o   4.5122   1.3229   0.1030   0.1949   0.1433   0.2530   0.0443   0.3057   4.5628   1.8277   4.4617   1.9131 0.1011467 2.645780 
1 1 1   28    6   50 o   7.8077   1.1713   0.6937   0.1820   0.4521   0.2594   0.9278   0.2554   6.2739   1.9026   9.3416   1.3669 -3.067748 2.342672 
1 1 1   28    6   51 o   11.175   0.7530   1.3088   0.1676   1.1791   0.2368   1.4390   0.2373   10.594   1.1176   11.756   1.0094 -1.161965 1.505953 
1 1 1   28    6   52 o   7.6875   1.0278   0.6475   0.1525   0.9670   0.2319   0.4038   0.2025   9.4992   1.2207   5.8758   1.6538 3.623384 2.055530 
1 1 1   28    6   53 o   8.7634   0.6954   0.8122   0.1213   0.7722   0.1770   0.8476   0.1666   8.5341   1.0372   8.9927   0.9265 -0.4586401 1.390750 
1 1 1   28    6   54 o   7.3201   0.7546   0.5747   0.1102   0.5773   0.1611   0.5724   0.1512   7.3200   1.1007   7.3202   1.0325 -0.1835823E-03 1.509132 
1 1 1   28    6   55 o   5.5841   0.8817   0.3574   0.0962   0.3047   0.1321   0.4168   0.1403   5.1127   1.2910   6.0556   1.2011 -0.9429445 1.763314 
1 1 1   28    6   56 o   4.7278   0.8351   0.2636   0.0786   0.2797   0.1053   0.2433   0.1182   4.9356   1.0957   4.5201   1.2607 0.4154906 1.670289 
1 1 1   28    6   57 o   2.7045   0.8464  -0.0023   0.0920   0.0406   0.1279  -0.0483   0.1326   2.8955   1.2394   2.5134   1.1530 0.3820794 1.692768 
1 1 1   28    6   58 o   3.1537   0.8858   0.0936   0.0839   0.1091   0.1169   0.0772   0.1204   3.2559   1.2597   3.0516   1.2455 0.2042973 1.771505 
1 1 1   28    6   59 f   5.7585   0.6385   0.3650   0.0735   0.3509   0.1024   0.3800   0.1055   5.6410   0.9077   5.8759   0.8981 -0.2349238 1.276932 
1 1 1   28    6   60 o   3.5349   0.7613   0.1310   0.0689   0.2502   0.0983   0.0160   0.0966   4.5982   1.0855   2.4715   1.0678 2.126700 1.522618 
1 1 1   28    6   61 o   2.4311   0.7366   0.0142   0.0648  -0.0162   0.0898   0.0473   0.0935   2.2072   0.9875   2.6550   1.0931 -0.4478326 1.473113 
1 1 1   28    6   62 o   3.6959   0.7132   0.1594   0.0556   0.2019   0.0784   0.1165   0.0788   4.1912   0.9566   3.2006   1.0581 0.9905913 1.426414 
1 1 1   28    6   63 o   3.6948   0.6817   0.1573   0.0510   0.1422   0.0708   0.1737   0.0736   3.5068   0.9744   3.8827   0.9537 -0.3758705 1.363456 
1 1 1   28    6   64 o   2.9121   0.6986   0.0920   0.0490   0.1103   0.0695   0.0740   0.0690   3.1187   0.9920   2.7055   0.9838 0.4131789 1.397114 
1 1 1   28    6   65 o   3.0561   0.6364   0.1052   0.0416   0.0956   0.0574   0.1156   0.0602   2.9228   0.8970   3.1895   0.9029 -0.2666423 1.272740 
1 1 1   28    6   66 o   2.3060   0.6734   0.0296   0.0504   0.0269   0.0711   0.0323   0.0716   2.2807   0.9471   2.3313   0.9576 -0.5068922E-01 1.346886 
1 1 1   28    7    0 o   24.742   1.9602   6.3631   1.3420   6.3631   1.3420   6.3631   1.3420   24.742   2.7721   24.742   2.7721 0.000000 0.000000 
1 1 1   28    7    1 o   67.645   0.9600   46.006   1.2907   47.918   1.7538   43.747   1.9066   69.190   1.2674   66.100   1.4422 3.089203 1.919921 
1 1 1   28    7    2 o   52.002   1.0594   27.064   1.1013   26.634   1.5299   27.526   1.5867   51.574   1.4832   52.429   1.5132 -0.8555145 2.118867 
1 1 1   28    7    3 o   63.547   1.0022   40.516   1.2710   42.267   1.7663   38.635   1.8303   64.977   1.3592   62.117   1.4733 2.860252 2.004498 
1 1 1   28    7    4 o   46.026   1.2012   21.232   1.1048   20.925   1.5889   21.519   1.5373   45.701   1.7383   46.350   1.6583 -0.6482086 2.402474 
1 1 1   28    7    5 o   64.748   0.9772   41.988   1.2650   41.030   1.7985   42.927   1.7796   64.016   1.4047   65.481   1.3589 -1.465446 1.954433 
1 1 1   28    7    6 o   52.484   1.0889   27.593   1.1428   27.175   1.6248   28.002   1.6077   52.090   1.5596   52.878   1.5201 -0.7882881 2.177871 
1 1 1   28    7    7 o  103.517   0.9449  107.386   1.9389  106.459   2.9378  108.101   2.5809  103.113   1.4246  103.921   1.2417 -0.8081970 1.889805 
1 1 1   28    7    8 o  206.489   1.2309  427.174   5.0830  422.595   7.1517  431.849   7.2258  205.371   1.7412  207.607   1.7402 -2.236526 2.461742 
1 1 1   28    7    9 o   60.217   1.0606   36.412   1.2663   35.542   1.9088   37.095   1.6924   59.567   1.6022   60.867   1.3902 -1.299831 2.121270 
1 1 1   28    7   10 o   81.595   0.9903   66.686   1.6139   66.254   2.3395   67.078   2.2292   81.340   1.4381   81.850   1.3618 -0.5099564 1.980572 
1 1 1   28    7   11 o   62.881   1.1433   39.769   1.3938   40.267   1.7719   38.962   2.2572   63.413   1.3971   62.349   1.8102 1.064190 2.286612 
1 1 1   28    7   12 o  115.677   0.9547  134.082   2.2064  136.343   3.0663  131.654   3.1774  116.693   1.3138  114.661   1.3855 2.031929 1.909408 
1 1 1   28    7   13 o  102.436   0.9215  104.889   1.8785  103.362   2.5248  106.782   2.8113  101.608   1.2424  103.264   1.3612 -1.655571 1.842980 
1 1 1   28    7   14 o   43.061   1.2375   18.584   1.0527   18.573   1.3845   18.599   1.6208   43.054   1.6078   43.068   1.8817 -0.1401901E-01 2.475059 
1 1 1   28    7   15 o   89.681   0.8822   80.508   1.5746   80.316   2.1237   80.743   2.3466   89.568   1.1855   89.795   1.3066 -0.2267532 1.764301 
1 1 1   28    7   16 o   85.431   0.8404   73.032   1.4318   72.547   1.9493   73.600   2.1099   85.127   1.1449   85.735   1.2305 -0.6079483 1.680763 
1 1 1   28    7   17 o   26.364   1.5753   7.1677   0.8037   9.0305   1.1204   5.1936   1.1534   30.004   1.8671   22.724   2.5378 7.279989 3.150661 
1 1 1   28    7   18 o   42.569   0.9825   18.145   0.8362   17.845   1.1627   18.467   1.2034   42.206   1.3774   42.933   1.4015 -0.7277832 1.965069 
1 1 1   28    7   19 o   20.154   1.8013   4.0865   0.7258   3.9404   1.0159   4.2387   1.0373   19.785   2.5673   20.522   2.5273 -0.7373123 3.602542 
1 1 1   28    7   20 o   43.649   0.9295   19.088   0.8111   19.100   1.1303   19.076   1.1646   43.664   1.2944   43.635   1.3345 0.2974701E-01 1.859073 
1 1 1   28    7   21 o   55.818   0.7964   31.139   0.8882   29.584   1.2252   32.861   1.2895   54.352   1.1271   57.284   1.1255 -2.931843 1.592819 
1 1 1   28    7   22 o   54.356   0.7952   29.592   0.8644   29.956   1.2206   29.225   1.2242   54.692   1.1159   54.020   1.1331 0.6719208 1.590322 
1 1 1   28    7   23 o   47.999   0.8253   23.092   0.7917   23.644   1.1089   22.519   1.1308   48.585   1.1412   47.413   1.1925 1.172852 1.650574 
1 1 1   28    7   24 o   48.704   0.8279   23.777   0.8060   23.000   1.1442   24.541   1.1355   47.912   1.1940   49.495   1.1471 -1.582794 1.655772 
1 1 1   28    7   25 o   55.724   0.7836   31.097   0.8730   29.939   1.2228   32.301   1.2470   54.666   1.1184   56.783   1.0980 -2.117348 1.567299 
1 1 1   28    7   26 o   52.746   0.7778   27.868   0.8200   28.097   1.1820   27.656   1.1385   52.953   1.1161   52.539   1.0835 0.4139748 1.555561 
1 1 1   28    7   27 o   13.327   2.3781   1.8795   0.6340   1.9168   0.9132   1.8447   0.8808   13.452   3.3927   13.201   3.3334 0.2507172 4.756243 
1 1 1   28    7   28 o   21.601   1.5069   4.7114   0.6502   4.5176   0.9296   4.8969   0.9097   21.161   2.1966   22.042   2.0636 -0.8817654 3.013880 
1 1 1   28    7   29 o   17.245   1.8348   3.0098   0.6322   3.1659   0.9175   2.8687   0.8724   17.670   2.5962   16.820   2.5934 0.8493996 3.669647 
1 1 1   28    7   30 o   12.564   2.1364   1.6151   0.5922   2.6638   0.8451   0.6037   0.8300   16.191   2.6100   8.9382   3.3831 7.252535 4.272855 
1 1 1   28    7   31 o   32.901   0.9007   10.844   0.5909   11.214   0.8759   10.535   0.8004   33.410   1.3109   32.392   1.2355 1.017887 1.801333 
1 1 1   28    7   32 o   52.128   0.6164   27.203   0.6423   28.179   0.9274   26.303   0.8904   53.025   0.8745   51.230   0.8690 1.794670 1.232837 
1 1 1   28    7   33 o   29.206   0.8637   8.5757   0.5035   8.6671   0.6924   8.4733   0.7334   29.376   1.1785   29.036   1.2629 0.3396091 1.727406 
1 1 1   28    7   34 o   41.914   0.6279   17.617   0.5263   17.569   0.7414   17.665   0.7474   41.857   0.8856   41.970   0.8904 -0.1127853 1.255807 
1 1 1   28    7   35 o   29.827   0.7556   8.9414   0.4506   9.1580   0.6377   8.7253   0.6369   30.190   1.0562   29.465   1.0808 0.7251358 1.511143 
1 1 1   28    7   36 o   12.610   1.6156   1.7039   0.3897   2.1730   0.5433   1.2070   0.5591   14.618   1.8584   10.601   2.6433 4.016787 3.231227 
1 1 1   28    7   37 o   20.792   0.8990   4.3622   0.3733   4.0729   0.5246   4.6589   0.5314   20.088   1.3058   21.495   1.2360 -1.406866 1.798017 
1 1 1   28    7   38 o   24.609   0.8421   6.0887   0.4025   6.2040   0.6549   6.0187   0.5103   24.770   1.3219   24.448   1.0437 0.3218002 1.684264 
1 1 1   28    7   39 f   13.805   1.1907   1.9457   0.3287   1.9120   0.4628   1.9799   0.4670   13.684   1.6911   13.927   1.6765 -0.2432470 2.381311 
1 1 1   28    7   40 o   36.966   0.5082   13.724   0.3757   13.946   0.5316   13.504   0.5310   37.265   0.7132   36.668   0.7241 0.5973053 1.016343 
1 1 1   28    7   41 o   15.221   1.0276   2.3455   0.3094   2.2500   0.4051   2.4790   0.4793   14.870   1.3622   15.572   1.5389 -0.7014208 2.055187 
1 1 1   28    7   42 o   15.990   0.8720   2.6000   0.2784   2.6079   0.4059   2.5929   0.3825   16.005   1.2680   15.974   1.1973 0.3063107E-01 1.743916 
1 1 1   28    7   43 o   7.4655   1.5516   0.6037   0.2481   0.5188   0.3459   0.6935   0.3559   6.9840   2.2122   7.9471   2.1763 -0.9630089 3.103267 
1 1 1   28    7   44 o   17.034   0.7040   2.9429   0.2398   2.8515   0.3354   3.0385   0.3429   16.763   1.0004   17.306   0.9908 -0.5431900 1.407984 
1 1 1   28    7   45 o   4.6510   1.4079   0.0270   0.2327   0.0326   0.3141   0.0201   0.3463   4.5716   1.9489   4.7304   2.0325 -0.1587877 2.815853 
1 1 1   28    7   46 o   15.969   0.6820   2.5967   0.2174   2.3845   0.3041   2.8182   0.3108   15.294   0.9944   16.645   0.9336 -1.351610 1.363966 
1 1 1   28    7   47 o   22.048   0.4812   4.9227   0.2116   5.0645   0.2919   4.7655   0.3073   22.393   0.6518   21.703   0.7080 0.6901875 0.9623343 
1 1 1   28    7   48 o   15.016   0.6082   2.2989   0.1821   2.2418   0.2470   2.3670   0.2696   14.822   0.8331   15.211   0.8863 -0.3882713 1.216444 
1 1 1   28    7   49 o   6.7964   1.3107   0.5177   0.1812   0.4328   0.2343   0.6440   0.2858   6.1569   1.7937   7.4358   1.9115 -1.278873 2.621354 
1 1 1   28    7   50 o   5.2269   1.1943   0.2983   0.1458   0.2058   0.2025   0.3981   0.2102   4.5748   1.6833   5.8790   1.6948 -1.304202 2.388697 
1 1 1   28    7   51 o   4.3244   1.1672   0.1622   0.1466   0.0526   0.2142   0.2588   0.2010   3.7915   1.6126   4.8574   1.6879 -1.065886 2.334386 
1 1 1   28    7   52 o   6.2497   1.0845   0.4585   0.1344   0.4394   0.1992   0.4743   0.1820   6.0863   1.6112   6.4131   1.4522 -0.3267455 2.169071 
1 1 1   28    7   53 o   11.167   0.5463   1.2944   0.1186   1.2948   0.1912   1.2941   0.1512   11.119   0.8598   11.214   0.6743 -0.9463787E-01 1.092683 
1 1 1   28    7   54 o   5.8632   0.8438   0.3955   0.0967   0.2957   0.1405   0.4852   0.1332   5.0049   1.3659   6.7216   0.9911 -1.716708 1.687569 
1 1 1   28    7   55 o   6.4325   0.6301   0.4359   0.0801   0.3898   0.1039   0.5035   0.1257   6.0366   0.8605   6.8283   0.9207 -0.7916508 1.260188 
1 1 1   28    7   56 o   2.7658   0.8547   0.0163   0.0885   0.0360   0.1366   0.0021   0.1162   2.9378   1.2695   2.5937   1.1448 0.3440983 1.709423 
1 1 1   28    7   57 o   7.1349   0.5819   0.5548   0.0824   0.5870   0.1127   0.5178   0.1209   7.3984   0.7619   6.8715   0.8797 0.5269241 1.163751 
1 1 1   28    7   58 o   3.1044   0.8673   0.0912   0.0794   0.0963   0.1149   0.0866   0.1099   3.1528   1.2420   3.0559   1.2110 0.9686327E-01 1.734663 
1 1 1   28    7   59 o   2.6239   0.7889   0.0129   0.0758  -0.0565   0.1055   0.0871   0.1091   2.1926   1.0149   3.0553   1.2080 -0.8626723 1.577714 
1 1 1   28    7   60 o   4.4713   0.7198   0.2327   0.0630   0.2205   0.0884   0.2453   0.0898   4.3412   1.0316   4.6015   1.0040 -0.2603388 1.439504 
1 1 1   28    7   61 o   2.6690   0.7530   0.0544   0.0614   0.0283   0.0858   0.0818   0.0879   2.4462   1.0295   2.8918   1.0991 -0.4456179 1.505977 
1 1 1   28    7   62 o   1.9910   0.6469  -0.0431   0.0592  -0.0435   0.0822  -0.0426   0.0855   1.9670   0.9047   2.0150   0.9250 -0.4795229E-01 1.293847 
1 1 1   28    7   63 o   2.5137   0.6346   0.0190   0.0514  -0.0909   0.0715   0.1362   0.0739   1.5988   0.7684   3.4286   1.0101 -1.829828 1.269140 
1 1 1   28    7   64 o   2.3044   0.6453   0.0382   0.0447   0.0564   0.0632   0.0199   0.0633   2.4783   0.9347   2.1305   0.8901 0.3477242 1.290681 
1 1 1   28    7   65 o   2.7469   0.6159   0.0827   0.0381   0.0734   0.0533   0.0924   0.0545   2.6166   0.8703   2.8772   0.8718 -0.2606127 1.231837 
1 1 1   28    8    0 o   88.646   1.3174   78.779   3.2999   78.779   3.2999   78.779   3.2999   88.646   1.8631   88.646   1.8631 0.000000 0.000000 
1 1 1   28    8    1 o   35.506   1.5078   12.645   1.0705   13.008   1.5222   12.289   1.5058   36.012   2.1135   35.000   2.1511 1.011692 3.015620 
1 1 1   28    8    2 o   76.552   0.9255   58.575   1.4156   60.751   2.0601   56.629   1.9484   77.896   1.3224   75.209   1.2953 2.687233 1.851095 
1 1 1   28    8    3 f   64.012   1.1051   41.114   1.4103   42.000   1.9314   40.101   2.0643   64.757   1.4913   63.267   1.6314 1.490322 2.210262 
1 1 1   28    8    4 o   93.388   0.9322   87.335   1.7407   88.043   2.4382   86.598   2.4858   93.776   1.3000   93.000   1.3365 0.7760086 1.864458 
1 1 1   28    8    5 o   85.155   0.8885   72.618   1.5127   74.257   2.1307   70.952   2.1481   86.126   1.2370   84.184   1.2758 1.941406 1.777003 
1 1 1   28    8    6 o   57.844   1.0523   33.574   1.2063   33.982   1.6067   33.047   1.8261   58.254   1.3791   57.434   1.5897 0.8192902 2.104548 
1 1 1   28    8    7 o  106.353   0.9923  113.274   2.1105  111.354   2.9775  115.212   2.9919  105.447   1.4119  107.260   1.3947 -1.812996 1.984580 
1 1 1   28    8    8 o   54.741   1.1206   29.960   1.2178   29.523   1.6209   30.526   1.8451   54.289   1.4929   55.193   1.6715 -0.9033241 2.241148 
1 1 1   28    8    9 o   34.974   1.5549   12.290   1.0809   12.394   1.4535   12.162   1.6167   35.146   2.0678   34.802   2.3228 0.3446541 3.109801 
1 1 1   28    8   10 o   65.365   1.0015   42.771   1.3020   42.571   1.7493   43.019   1.9496   65.200   1.3415   65.531   1.4875 -0.3308563 2.003088 
1 1 1   28    8   11 o   93.025   1.0717   86.813   1.9008   87.072   2.3578   86.331   3.2125   93.251   1.2642   92.800   1.7309 0.4510651 2.143414 
1 1 1   28    8   12 o   96.614   0.8052   93.475   1.5554   95.349   2.1887   91.563   2.2107   97.594   1.1213   95.634   1.1558 1.960129 1.610377 
1 1 1   28    8   13 o   88.355   0.8284   78.029   1.4521   77.141   1.9298   79.187   2.2049   87.783   1.0992   88.926   1.2397 -1.143456 1.656833 
1 1 1   28    8   14 o   56.600   0.8642   32.027   0.9773   30.940   1.3457   33.239   1.4216   55.586   1.2104   57.613   1.2338 -2.026207 1.728394 
1 1 1   28    8   15 o   21.775   1.7374   4.7578   0.7556   4.4488   1.0418   5.1007   1.0977   21.030   2.4769   22.520   2.4371 -1.490324 3.474844 
1 1 1   28    8   16 o   36.665   1.0809   13.465   0.7923   13.104   1.1019   13.853   1.1400   36.156   1.5237   37.175   1.5334 -1.018604 2.161702 
1 1 1   28    8   17 o   62.138   0.7761   38.663   0.9641   38.741   1.3444   38.580   1.3833   62.203   1.0807   62.072   1.1143 0.1315269 1.552239 
1 1 1   28    8   18 o   40.513   0.9695   16.441   0.7854   16.016   1.0992   16.884   1.1225   39.978   1.3748   41.048   1.3674 -1.069920 1.938989 
1 1 1   28    8   19 o   79.927   0.7215   63.967   1.1531   64.293   1.6162   63.628   1.6456   80.136   1.0084   79.718   1.0321 0.4175339 1.442989 
1 1 1   28    8   20 o   79.088   0.7688   62.625   1.2159   61.653   1.7048   63.632   1.7348   78.463   1.0863   79.712   1.0882 -1.249153 1.537614 
1 1 1   28    8   21 o  108.122   0.7335  117.046   1.5857  116.233   2.2133  117.904   2.2730  107.738   1.0272  108.507   1.0474 -0.7684937 1.467011 
1 1 1   28    8   22 o   53.651   0.7721   28.844   0.8282   29.373   1.1620   28.297   1.1808   54.153   1.0728   53.149   1.1108 1.004311 1.544296 
1 1 1   28    8   23 o   28.684   1.1533   8.2825   0.6588   9.1860   0.9333   7.3853   0.9300   30.253   1.5425   27.114   1.7149 3.138502 2.306561 
1 1 1   28    8   24 o   49.223   0.7579   24.277   0.7459   24.368   1.0424   24.182   1.0677   49.319   1.0568   49.127   1.0867 0.1916924 1.515765 
1 1 1   28    8   25 o   26.316   1.1416   6.9653   0.6001   7.2113   0.8382   6.7067   0.8595   26.797   1.5640   25.835   1.6635 0.9617367 2.283214 
1 1 1   28    8   26 o   34.353   0.9160   11.835   0.6290   11.757   0.8735   11.919   0.9065   34.237   1.2757   34.469   1.3150 -0.2314911 1.832076 
1 1 1   28    8   27 o   23.347   1.2868   5.4925   0.6004   5.3397   0.8581   5.6391   0.8403   23.025   1.8635   23.670   1.7750 -0.6447182 2.573564 
1 1 1   28    8   28 o   19.239   1.5000   3.7496   0.5757   3.5208   0.8253   3.9664   0.8034   18.657   2.2118   19.820   2.0267 -1.163744 2.999952 
1 1 1   28    8   29 o   31.288   0.9527   9.8242   0.5957   10.407   0.8579   9.2817   0.8277   32.185   1.3328   30.392   1.3618 1.793030 1.905448 
1 1 1   28    8   30 o   23.597   1.2735   5.5871   0.5992   6.1385   0.8873   5.1248   0.8125   24.661   1.7990   22.533   1.8029 2.128408 2.546925 
1 1 1   28    8   31 o   32.770   0.8851   10.787   0.5795   10.163   0.8118   11.436   0.8276   31.800   1.2764   33.739   1.2264 -1.938511 1.770131 
1 1 1   28    8   32 f   20.674   1.2914   4.2971   0.5322   4.6503   0.7924   4.0067   0.7184   21.440   1.8478   19.907   1.8045 1.533577 2.582789 
1 1 1   28    8   33 o   52.526   0.5677   27.661   0.5964   27.495   0.8408   27.829   0.8462   52.368   0.8027   52.684   0.8031 -0.3168678 1.135498 
1 1 1   28    8   34 o   19.797   1.0220   3.9539   0.4040   3.6604   0.5628   4.2662   0.5804   19.035   1.4783   20.559   1.4116 -1.524054 2.044040 
1 1 1   28    8   35 o   44.152   0.5502   19.557   0.4857   19.957   0.6869   19.158   0.6870   44.605   0.7700   43.699   0.7861 0.9054794 1.100345 
1 1 1   28    8   36 o   7.1758   1.8559   0.4346   0.3513   0.3051   0.4911   0.5702   0.5026   6.6375   2.5787   7.7141   2.6699 -1.076507 3.711897 
1 1 1   28    8   37 o   19.930   0.9291   3.9680   0.3676   4.4457   0.5636   3.6145   0.4849   20.955   1.3448   18.905   1.2824 2.049654 1.858274 
1 1 1   28    8   38 o   21.315   0.7725   4.5853   0.3292   4.5660   0.4604   4.6055   0.4710   21.271   1.0822   21.359   1.1027 -0.8805656E-01 1.544977 
1 1 1   28    8   39 o   12.562   1.2029   1.6252   0.3002   1.8262   0.4233   1.4217   0.4259   13.368   1.5832   11.756   1.8115 1.611891 2.405808 
1 1 1   28    8   40 o   37.378   0.5184   14.103   0.3814   14.381   0.4999   13.715   0.5900   37.840   0.6605   36.916   0.7991 0.9238853 1.036772 
1 1 1   28    8   41 f   12.335   1.0580   1.5622   0.2610   1.5907   0.3705   1.5341   0.3677   12.448   1.4881   12.221   1.5043 0.2270689 2.115955 
1 1 1   28    8   42 f   19.119   0.6853   3.7319   0.2591   3.1078   0.3677   4.3474   0.3651   17.497   1.0506   20.741   0.8803 -3.243662 1.370669 
1 1 1   28    8   43 o   14.421   0.8462   2.1345   0.2429   2.3184   0.3389   1.9404   0.3483   15.080   1.1238   13.761   1.2654 1.319077 1.692373 
1 1 1   28    8   44 o   13.566   0.8626   1.8749   0.2292   1.4030   0.3098   2.4449   0.3405   11.662   1.3284   15.469   1.1006 -3.807476 1.725132 
1 1 1   28    8   45 o   14.685   0.7367   2.1787   0.2148   2.0049   0.2834   2.4130   0.3291   14.015   1.0112   15.356   1.0716 -1.340945 1.473384 
1 1 1   28    8   46 o   5.9058   1.3094   0.3521   0.1908   0.5967   0.2689   0.1043   0.2708   7.2892   1.8428   4.5224   1.8606 2.766788 2.618703 
1 1 1   28    8   47 o   18.190   0.5156   3.3645   0.1873   3.4078   0.2589   3.3170   0.2713   18.322   0.7066   18.059   0.7511 0.2633896 1.031296 
1 1 1   28    8   48 f   13.778   0.6047   1.9455   0.1666   1.9976   0.2397   1.8969   0.2316   13.954   0.8590   13.601   0.8514 0.3531427 1.209416 
1 1 1   28    8   49 o   5.5148   1.2326   0.3191   0.1544   0.2018   0.1988   0.4972   0.2450   4.5301   1.6677   6.4996   1.8156 -1.969486 2.465287 
1 1 1   28    8   50 o   12.470   0.5188   1.5953   0.1291   1.5842   0.1760   1.6082   0.1898   12.434   0.7077   12.506   0.7589 -0.7115459E-01 1.037645 
1 1 1   28    8   51 o   3.8316   1.0677   0.1172   0.1196   0.0878   0.1574   0.1573   0.1840   3.5519   1.4339   4.1112   1.5824 -0.5592251 2.135400 
1 1 1   28    8   52 f   7.0396   0.8818   0.5570   0.1196   0.4419   0.1692   0.6720   0.1691   6.1677   1.4031   7.9116   1.0686 -1.743872 1.763652 
1 1 1   28    8   53 o   8.6602   0.6578   0.7991   0.1123   0.8001   0.1736   0.7985   0.1474   8.6187   1.0069   8.7017   0.8467 -0.8301067E-01 1.315552 
1 1 1   28    8   54 o   3.1550   0.8403   0.0578   0.0829  -0.0661   0.1158   0.1881   0.1188   2.3064   1.0659   4.0036   1.2992 -1.697189 1.680521 
1 1 1   28    8   55 o   4.2974   0.8564   0.2373   0.0866   0.0893   0.1387   0.3319   0.1108   3.2514   1.3336   5.3434   1.0749 -2.091956 1.712875 
1 1 1   28    8   56 o   3.2949   0.9020   0.1127   0.0844   0.1018   0.1287   0.1210   0.1118   3.2596   1.3045   3.3303   1.2460 -0.7073069E-01 1.803912 
1 1 1   28    8   57 o   3.1041   0.8684   0.0853   0.0819   0.1320   0.1156   0.0382   0.1161   3.4301   1.2702   2.7780   1.1845 0.6521513 1.736782 
1 1 1   28    8   58 o   4.6569   0.7917   0.2582   0.0732   0.2163   0.1016   0.3036   0.1057   4.2266   1.1650   5.0872   1.0722 -0.8606281 1.583309 
1 1 1   28    8   59 o   6.1666   0.4913   0.4035   0.0605   0.4136   0.0846   0.3928   0.0867   6.2557   0.6759   6.0776   0.7131 0.1780968 0.9825530 
1 1 1   28    8   60 o   3.4963   0.7357   0.1377   0.0601   0.0639   0.0844   0.2135   0.0856   2.7121   1.0659   4.2805   1.0144 -1.568398 1.471403 
1 1 1   28    8   61 o   3.7103   0.6665   0.1605   0.0513   0.2099   0.0712   0.1073   0.0739   4.3304   0.8524   3.0901   1.0247 1.240259 1.332901 
1 1 1   28    8   62 o   1.8474   0.5986  -0.0362   0.0500  -0.0461   0.0702  -0.0260   0.0712   1.7840   0.8265   1.9109   0.8661 -0.1269840 1.197161 
1 1 1   28    8   63 o   2.6090   0.6534   0.0699   0.0428   0.0698   0.0598   0.0700   0.0612   2.6036   0.9188   2.6143   0.9292 -0.1072288E-01 1.306766 
1 1 1   28    8   64 o   3.3110   0.5639   0.1226   0.0369   0.1225   0.0505   0.1227   0.0540   3.3173   0.7747   3.3047   0.8195 0.1261735E-01 1.127760 
1 1 1   28    9    0 o   45.860   1.3065   21.163   1.6887   21.163   1.6887   21.163   1.6887   45.860   1.8477   45.860   1.8477 0.000000 0.000000 
1 1 1   28    9    1 o   88.929   0.9695   79.222   1.7236   79.813   2.4075   78.600   2.4689   89.271   1.3484   88.586   1.3935 0.6850815 1.939077 
1 1 1   28    9    2 o   42.138   1.2924   17.678   1.0851   15.885   1.4688   19.834   1.6102   39.800   1.8452   44.476   1.8102 -4.675449 2.584889 
1 1 1   28    9    3 o   34.199   1.4881   11.766   1.0090   11.957   1.3475   11.522   1.5223   34.525   1.9515   33.874   2.2471 0.6511688 2.976167 
1 1 1   28    9    4 o   15.678   3.2999   2.5238   1.0546   2.5830   1.2560   2.3822   1.9417   15.667   3.9952   15.688   5.2533 -0.2068996E-01 6.599897 
1 1 1   28    9    5 f   88.291   1.0397   77.990   1.8143   77.413   2.3853   78.781   2.7946   87.916   1.3565   88.665   1.5759 -0.7491989 2.079368 
1 1 1   28    9    6 o   37.608   1.4856   14.314   1.1009   14.964   1.4575   13.451   1.6797   38.624   1.8868   36.592   2.2952 2.032249 2.971204 
1 1 1   28    9    7 o  121.380   0.9857  147.586   2.3928  147.417   3.3919  147.753   3.3761  121.311   1.3980  121.450   1.3899 -0.1391144 1.971379 
1 1 1   28    9    8 o   56.617   0.9997   32.023   1.1252   31.324   1.5034   32.913   1.6966   55.922   1.3442   57.313   1.4801 -1.390766 1.999429 
1 1 1   28    9    9 o   88.945   0.8493   79.200   1.5103   78.587   2.1039   79.850   2.1693   88.591   1.1874   89.298   1.2147 -0.7063751 1.698621 
1 1 1   28    9   10 o   70.428   0.8471   49.664   1.1904   49.600   1.6290   49.738   1.7440   70.382   1.1572   70.473   1.2373 -0.9153748E-01 1.694156 
1 1 1   28    9   11 o   93.581   0.8818   87.826   1.6262   88.408   2.1291   87.012   2.5193   93.966   1.1329   93.196   1.3516 0.7696991 1.763643 
1 1 1   28    9   12 o   19.392   2.0037   3.7855   0.7740   3.3391   1.0719   4.2719   1.1189   18.192   2.9459   20.591   2.7169 -2.398302 4.007480 
1 1 1   28    9   13 o   49.110   0.8919   24.171   0.8756   25.000   1.2349   23.332   1.2417   49.959   1.2359   48.261   1.2864 1.698372 1.783895 
1 1 1   28    9   14 o   22.292   1.6336   5.0124   0.7262   5.2489   1.0053   4.7543   1.0500   22.850   2.1999   21.735   2.4155 1.115025 3.267174 
1 1 1   28    9   15 o   45.406   0.9012   20.637   0.8180   20.027   1.1369   21.293   1.1779   44.710   1.2714   46.102   1.2775 -1.391605 1.802367 
1 1 1   28    9   16 o   7.7815   2.3799  -0.1374   0.6866   0.0785   0.9529  -0.3704   0.9901   8.1355   3.4280   7.4275   3.3023 0.7079425 4.759877 
1 1 1   28    9   17 o   66.260   0.7381   43.951   0.9778   43.539   1.3632   44.388   1.4034   65.941   1.0337   66.579   1.0539 -0.6381149 1.476221 
1 1 1   28    9   18 o   41.770   0.9146   17.502   0.7632   18.293   1.0745   16.695   1.0843   42.727   1.2574   40.813   1.3283 1.913284 1.829110 
1 1 1   28    9   19 o   77.159   0.6944   59.549   1.0708   58.086   1.4784   61.164   1.5529   76.164   0.9705   78.154   0.9935 -1.989716 1.388868 
1 1 1   28    9   20 o   83.153   0.7528   69.125   1.2457   67.944   1.6736   70.593   1.8653   82.364   1.0160   83.941   1.1111 -1.577461 1.505567 
1 1 1   28    9   21 o   75.877   0.6763   57.654   1.0257   57.552   1.4239   57.763   1.4787   75.809   0.9391   75.944   0.9736 -0.1344757 1.352683 
1 1 1   28    9   22 o   25.773   1.1957   6.6754   0.6160   6.6909   0.8582   6.6588   0.8848   25.806   1.6628   25.740   1.7187 0.6609344E-01 2.391405 
1 1 1   28    9   23 o   13.970   2.1582   2.0564   0.5861   1.9640   0.8102   2.1577   0.8488   13.638   3.0477   14.302   3.0567 -0.6636028 4.316476 
1 1 1   28    9   24 o   42.368   0.7820   17.979   0.6621   17.686   0.9138   18.303   0.9605   42.007   1.0877   42.730   1.1239 -0.7230721 1.564062 
1 1 1   28    9   25 o   46.100   0.7344   21.290   0.6769   20.724   0.9453   21.886   0.9698   45.472   1.0394   46.729   1.0377 -1.256889 1.468744 
1 1 1   28    9   26 o   16.159   1.6858   2.6431   0.5440   2.4518   0.7557   2.8487   0.7837   15.548   2.4303   16.769   2.3369 -1.220217 3.371544 
1 1 1   28    9   27 o   45.897   0.6898   21.107   0.6327   22.287   0.9059   19.982   0.8842   47.152   0.9606   44.643   0.9903 2.508350 1.379653 
1 1 1   28    9   28 o   28.397   0.9214   8.1061   0.5230   8.2081   0.7307   7.9991   0.7490   28.582   1.2782   28.211   1.3275 0.3714714 1.842861 
1 1 1   28    9   29 o   34.771   0.8020   12.147   0.5573   11.726   0.7931   12.557   0.7834   34.173   1.1604   35.369   1.1074 -1.196827 1.603987 
1 1 1   28    9   30 o   17.481   1.3738   3.0981   0.4797   2.9915   0.6878   3.1990   0.6693   17.181   2.0016   17.781   1.8821 -0.5997677 2.747510 
1 1 1   28    9   31 o   16.098   1.4374   2.6293   0.4622   2.8243   0.6667   2.4488   0.6413   16.676   1.9990   15.520   2.0660 1.156367 2.874792 
1 1 1   28    9   32 o   22.324   1.0408   5.0255   0.4642   4.8684   0.6399   5.2000   0.6746   21.958   1.4570   22.689   1.4866 -0.7309685 2.081511 
1 1 1   28    9   33 o   31.652   0.7740   10.077   0.4898   9.7249   0.6872   10.440   0.6982   31.089   1.1053   32.215   1.0837 -1.125893 1.547922 
1 1 1   28    9   34 o   7.1387   1.9462   0.2890   0.4210   0.6667   0.5771  -0.1407   0.6156   8.2968   2.8620   5.9806   2.6381 2.316200 3.892447 
1 1 1   28    9   35 o   23.070   0.8012   5.3537   0.3692   5.0737   0.5076   5.6684   0.5381   22.431   1.1314   23.709   1.1348 -1.277798 1.602464 
1 1 1   28    9   36 o   31.070   0.5928   9.6990   0.3681   9.5846   0.5088   9.8246   0.5331   30.881   0.8237   31.260   0.8528 -0.3785439 1.185635 
1 1 1   28    9   37 o   33.872   0.5401   11.518   0.3657   11.244   0.5064   11.816   0.5285   33.452   0.7570   34.291   0.7707 -0.8381844 1.080234 
1 1 1   28    9   38 o   34.258   0.5061   11.799   0.3465   12.184   0.4879   11.406   0.4923   34.826   0.7005   33.690   0.7306 1.136372 1.012129 
1 1 1   28    9   39 o   21.136   0.6725   4.5131   0.2841   4.5809   0.3974   4.4423   0.4064   21.302   0.9327   20.970   0.9690 0.3324661 1.344969 
1 1 1   28    9   40 o   22.025   0.6268   4.8981   0.2759   5.1712   0.3943   4.6360   0.3862   22.630   0.8711   21.420   0.9015 1.210310 1.253597 
1 1 1   28    9   41 o   11.325   1.1165   1.3273   0.2504   1.0954   0.3460   1.5823   0.3628   10.260   1.6861   12.390   1.4641 -2.130582 2.233064 
1 1 1   28    9   42 o   10.233   1.1964   1.1136   0.2345   0.8386   0.3231   1.4200   0.3410   8.7507   1.8994   11.716   1.4553 -2.965585 2.392785 
1 1 1   28    9   43 o   11.677   0.9515   1.4091   0.2218   1.2933   0.3097   1.5311   0.3178   11.173   1.3858   12.181   1.3043 -1.007662 1.903033 
1 1 1   28    9   44 o   14.891   0.6835   2.2468   0.2029   2.0541   0.2745   2.4791   0.3013   14.192   0.9670   15.591   0.9664 -1.399240 1.367073 
1 1 1   28    9   45 o   20.624   0.4735   4.3035   0.1950   4.3054   0.2691   4.3014   0.2831   20.635   0.6520   20.612   0.6868 0.2228355E-01 0.9469836 
1 1 1   28    9   46 o   16.255   0.5647   2.7068   0.1828   2.9166   0.2542   2.4823   0.2629   16.929   0.7509   15.582   0.8437 1.346940 1.129474 
1 1 1   28    9   47 o   4.4566   1.2150   0.1489   0.1586   0.2699   0.2305   0.0402   0.2186   5.0846   1.8034   3.8287   1.6288 1.255941 2.430048 
1 1 1   28    9   48 o   6.1104   1.1146   0.4341   0.1419   0.5641   0.1964   0.2923   0.2051   7.0998   1.4332   5.1211   1.7075 1.978651 2.229257 
1 1 1   28    9   49 o   10.064   0.7062   1.0528   0.1413   0.9662   0.1875   1.1663   0.2148   9.6012   0.9766   10.526   1.0203 -0.9251242 1.412361 
1 1 1   28    9   50 o   8.2509   0.8624   0.7559   0.1360   0.6180   0.1960   0.8842   0.1890   7.3785   1.3791   9.1234   1.0358 -1.744841 1.724765 
1 1 1   28    9   51 o   8.4835   0.7395   0.7987   0.1201   0.6061   0.1807   0.9512   0.1608   7.4337   1.2151   9.5333   0.8431 -2.099562 1.478980 
1 1 1   28    9   52 f   7.3101   0.6948   0.5793   0.0998   0.4637   0.1411   0.6952   0.1412   6.5188   1.0821   8.1014   0.8717 -1.582599 1.389521 
1 1 1   28    9   53 o   7.0235   0.5943   0.5128   0.0819   0.4565   0.1044   0.6031   0.1322   6.5584   0.7960   7.4886   0.8828 -0.9302278 1.188682 
1 1 1   28    9   54 o   8.3174   0.5847   0.7481   0.0971   0.8047   0.1385   0.6935   0.1361   8.6458   0.8010   7.9889   0.8519 0.6569304 1.169334 
1 1 1   28    9   55 o   5.0480   0.8279   0.3196   0.0857   0.2071   0.1307   0.4045   0.1135   4.0602   1.3628   6.0358   0.9404 -1.975543 1.655738 
1 1 1   28    9   56 o   5.9845   0.6832   0.4050   0.0791   0.3480   0.1119   0.4620   0.1119   5.4656   1.0612   6.5034   0.8606 -1.037775 1.366319 
1 1 1   28    9   57 o   2.7852   0.8175   0.0509   0.0753   0.0327   0.1077   0.0683   0.1054   2.6761   1.1410   2.8943   1.1711 -0.2181892 1.634997 
1 1 1   28    9   58 o   2.3236   0.6920   0.0143   0.0512  -0.0064   0.0615   0.0610   0.0923   1.8991   0.8363   2.7481   1.1026 -0.8489362 1.383901 
1 1 1   28    9   59 o   4.6235   0.6229   0.2378   0.0563   0.2107   0.0789   0.2660   0.0805   4.2893   0.9447   4.9577   0.8121 -0.6684308 1.245789 
1 1 1   28    9   60 o   2.3554   0.6946   0.0244   0.0553   0.0533   0.0780  -0.0050   0.0786   2.5710   1.0197   2.1398   0.9434 0.4311762 1.389184 
1 1 1   28    9   61 o   3.4295   0.6578   0.1338   0.0475   0.0946   0.0662   0.1755   0.0683   2.9250   0.9700   3.9340   0.8889 -1.009035 1.315660 
1 1 1   28    9   62 o   2.2549   0.6421   0.0319   0.0453   0.0528   0.0633   0.0100   0.0649   2.4402   0.9314   2.0696   0.8842 0.3706379 1.284257 
1 1 1   28    9   63 o   2.1879   0.6095   0.0288   0.0413   0.0634   0.0584  -0.0058   0.0583   2.5205   0.9061   1.8553   0.8156 0.6651566 1.219092 
1 1 1   28   10    0 o   72.368   0.8722   52.456   1.7842   52.456   1.7842   52.456   1.7842   72.368   1.2335   72.368   1.2335 0.000000 0.000000 
1 1 1   28   10    1 o  106.030   0.9268  112.792   1.9549  110.810   2.9045  114.434   2.6433  105.167   1.3809  106.893   1.2364 -1.725990 1.853532 
1 1 1   28   10    2 o   91.557   0.9007   83.878   1.6479   85.975   2.3889   81.974   2.2762   92.646   1.2893   90.468   1.2580 2.177673 1.801331 
1 1 1   28   10    3 o   68.535   0.9431   47.061   1.2924   46.705   1.8425   47.405   1.8132   68.279   1.3493   68.791   1.3179 -0.5124664 1.886104 
1 1 1   28   10    4 f   43.392   1.2055   18.882   1.0461   19.048   1.4898   18.721   1.4691   43.579   1.7094   43.204   1.7002 0.3745308 2.410923 
1 1 1   28   10    5 o   31.914   1.5078   10.238   0.9614   10.784   1.3616   9.6957   1.3576   32.766   2.0778   31.061   2.1854 1.704411 3.015514 
1 1 1   28   10    6 o   54.907   0.9954   30.204   1.0928   31.148   1.5569   29.287   1.5342   55.753   1.3962   54.060   1.4190 1.693012 1.990738 
1 1 1   28   10    7 o   87.515   0.8599   76.709   1.5051   76.874   2.1344   76.547   2.1227   87.608   1.2182   87.422   1.2141 0.1859818 1.719843 
1 1 1   28   10    8 o   19.611   2.2504   3.9958   0.8505   4.4595   1.1645   3.4658   1.2450   21.030   2.7688   18.192   3.5483 2.837418 4.500778 
1 1 1   28   10    9 o  118.263   0.9299  140.131   2.1994  140.115   3.1174  140.146   3.1036  118.256   1.3181  118.270   1.3121 -0.1411438E-01 1.859807 
1 1 1   28   10   10 o  110.773   0.8306  122.926   1.8396  124.248   2.5795  121.559   2.6241  111.382   1.1580  110.165   1.1910 1.216522 1.661121 
1 1 1   28   10   11 o   38.527   1.1606   14.894   0.8880   14.926   1.1882   14.853   1.3365   38.581   1.5398   38.473   1.7369 0.1085091 2.321179 
1 1 1   28   10   12 o   78.055   0.7861   61.029   1.2264   61.432   1.7079   60.601   1.7621   78.323   1.0903   77.787   1.1327 0.5354233 1.572166 
1 1 1   28   10   13 o   52.057   0.8792   27.183   0.9132   27.664   1.2556   26.642   1.3307   52.550   1.1946   51.564   1.2904 0.9866982 1.758461 
1 1 1   28   10   14 o   27.399   1.4102   7.7263   0.7517   9.4661   1.0422   5.8394   1.0853   30.710   1.6968   24.087   2.2529 6.623711 2.820419 
1 1 1   28   10   15 o   62.960   0.8005   39.699   1.0065   39.530   1.3856   39.888   1.4645   62.821   1.1028   63.099   1.1605 -0.2781334 1.600911 
1 1 1   28   10   16 o   19.786   1.8250   3.9418   0.7212   3.7404   0.9889   4.1704   1.0539   19.249   2.5688   20.323   2.5930 -1.074492 3.649989 
1 1 1   28   10   17 o   66.259   0.7635   44.025   1.0108   45.328   1.4122   42.656   1.4473   67.269   1.0497   65.250   1.1090 2.019630 1.527025 
1 1 1   28   10   18 o   27.804   1.2548   7.7399   0.6955   7.4168   0.9396   8.1316   1.0344   27.168   1.7293   28.440   1.8186 -1.271790 2.509531 
1 1 1   28   10   19 o   11.074   2.4792   1.2371   0.6148   1.2676   0.8548   1.2043   0.8849   11.159   3.4676   10.990   3.5443 0.1688013 4.958432 
1 1 1   28   10   20 o   15.506   1.9722   2.4779   0.5933   2.0021   0.8185   3.0049   0.8614   13.771   3.0525   17.240   2.4982 -3.468438 3.944484 
1 1 1   28   10   21 o   56.604   0.6821   32.092   0.7721   31.901   1.0797   32.292   1.1044   56.433   0.9566   56.775   0.9726 -0.3429184 1.364233 
1 1 1   28   10   22 o   56.978   0.6756   32.527   0.7693   32.571   1.0677   32.480   1.1094   57.020   0.9363   56.936   0.9742 0.8318329E-01 1.351215 
1 1 1   28   10   23 o   15.468   1.8265   2.4640   0.5510   2.2050   0.7686   2.7379   0.7904   14.497   2.7504   16.439   2.4040 -1.942197 3.652967 
1 1 1   28   10   24 o   7.3211   2.1564   0.1351   0.5231   0.1326   0.7252   0.1379   0.7553   7.2487   3.0188   7.3934   3.0801 -0.1447420 4.312819 
1 1 1   28   10   25 o   45.373   0.6909   20.638   0.6268   20.490   0.8763   20.793   0.8970   45.207   0.9692   45.539   0.9848 -0.3317947 1.381759 
1 1 1   28   10   26 o   48.865   0.6514   23.932   0.6364   23.711   0.8889   24.164   0.9115   48.635   0.9139   49.095   0.9283 -0.4603462 1.302704 
1 1 1   28   10   27 o   9.4684   2.1521   0.9037   0.4652   1.0237   0.6410   0.7701   0.6764   9.9247   2.9866   9.0121   3.0994 0.9125423 4.304225 
1 1 1   28   10   28 o   28.325   0.8444   8.0652   0.4781   8.1852   0.6688   7.9397   0.6838   28.543   1.1715   28.107   1.2164 0.4364758 1.688821 
1 1 1   28   10   29 o   7.8254   2.0479   0.5053   0.4252   0.4749   0.5977   0.5364   0.6049   7.7051   2.8815   7.9456   2.9108 -0.2405343 4.095863 
1 1 1   28   10   30 o   31.618   0.7191   10.034   0.4545   9.7608   0.6302   10.331   0.6560   31.170   1.0109   32.065   1.0229 -0.8956451 1.438167 
1 1 1   28   10   31 o   7.1417   2.0095   0.3031   0.4277   0.3083   0.6378   0.2988   0.5766   7.2822   2.9079   7.0013   2.7744 0.2809196 4.019075 
1 1 1   28   10   32 o   22.594   0.9355   5.1481   0.4214   5.2280   0.6233   5.0808   0.5718   22.747   1.3702   22.440   1.2740 0.3068733 1.870960 
1 1 1   28   10   33 f   18.398   1.0493   3.4443   0.3847   3.1848   0.5525   3.6883   0.5359   17.710   1.5599   19.086   1.4039 -1.376219 2.098630 
1 1 1   28   10   34 o   8.8126   1.8641   0.8225   0.3513   0.7762   0.4653   0.8839   0.5356   8.5382   2.5397   9.0870   2.7292 -0.5488310 3.728099 
1 1 1   28   10   35 o   24.665   0.8029   6.1084   0.3945   5.7349   0.5299   6.5727   0.5909   23.829   1.1118   25.500   1.1586 -1.670477 1.605740 
1 1 1   28   10   36 o   20.024   0.9541   4.0952   0.3781   3.9185   0.5705   4.2335   0.5048   19.611   1.4547   20.437   1.2350 -0.8259335 1.908207 
1 1 1   28   10   37 o   45.550   0.4443   20.813   0.4043   20.477   0.5564   21.190   0.5884   45.164   0.6160   45.937   0.6404 -0.7729492 0.8886040 
1 1 1   28   10   38 o   11.261   1.2064   1.3078   0.2712   1.2084   0.3714   1.4212   0.3968   10.802   1.7192   11.721   1.6928 -0.9183989 2.412724 
1 1 1   28   10   39 o   14.338   1.0245   2.1793   0.2787   2.3572   0.3526   1.8830   0.4550   15.214   1.1589   13.462   1.6899 1.752065 2.049094 
1 1 1   28   10   40 o   15.857   0.7774   2.5555   0.2457   2.5028   0.3328   2.6186   0.3644   15.687   1.0608   16.026   1.1368 -0.3386822 1.554872 
1 1 1   28   10   41 o   4.1938   1.3120  -0.0971   0.2197  -0.2190   0.2971   0.0501   0.3266   3.6771   1.7023   4.7105   1.9969 -1.033378 2.623998 
1 1 1   28   10   42 o   16.303   0.6388   2.6824   0.2074   2.5158   0.2777   2.8923   0.3117   15.741   0.8821   16.865   0.9242 -1.124309 1.277611 
1 1 1   28   10   43 o   7.0108   1.3506   0.5511   0.1945   0.5619   0.2720   0.5397   0.2783   7.0836   1.8857   6.9381   1.9341 0.1454420 2.701277 
1 1 1   28   10   44 f   5.2668   1.3153   0.2756   0.1743   0.2049   0.2396   0.3550   0.2541   4.8114   1.8188   5.7222   1.9005 -0.9108152 2.630591 
1 1 1   28   10   45 o   10.555   0.7991   1.1699   0.1672   1.2844   0.2305   1.0429   0.2429   11.138   1.0350   9.9713   1.2178 1.166636 1.598173 
1 1 1   28   10   46 o   4.1337   1.2200   0.0823   0.1676   0.0635   0.2288   0.1041   0.2464   3.9896   1.6803   4.2779   1.7692 -0.2883155 2.439995 
1 1 1   28   10   47 o   18.915   0.4058   3.6302   0.1535   3.7355   0.2190   3.5286   0.2151   19.186   0.5707   18.644   0.5770 0.5420113 0.8115681 
1 1 1   28   10   48 o   7.6465   0.9178   0.6481   0.1345   0.4969   0.1878   0.8074   0.1927   6.5824   1.4647   8.7105   1.1064 -2.128094 1.835598 
1 1 1   28   10   49 o   6.4539   1.0565   0.4907   0.1314   0.5072   0.1675   0.4644   0.2117   6.7079   1.2946   6.1999   1.6700 0.5080180 2.113025 
1 1 1   28   10   50 o   7.9679   0.7760   0.6848   0.1173   0.5003   0.1579   0.9118   0.1751   6.6620   1.2316   9.2738   0.9443 -2.611835 1.551989 
1 1 1   28   10   51 o   6.8877   0.7377   0.5162   0.1016   0.5132   0.1426   0.5193   0.1448   6.8703   1.0381   6.9051   1.0485 -0.3484154E-01 1.475480 
1 1 1   28   10   52 o   9.8959   0.4430   0.9790   0.0857   0.8429   0.1080   1.2097   0.1407   9.0206   0.5989   10.771   0.6530 -1.750473 0.8860350 
1 1 1   28   10   53 o   3.3140   0.8840   0.1155   0.0800   0.0918   0.1085   0.1437   0.1185   3.0904   1.2099   3.5376   1.2893 -0.4471841 1.768060 
1 1 1   28   10   54 o   4.4917   0.7748   0.2379   0.0687   0.2237   0.0914   0.2563   0.1041   4.3587   1.0573   4.6246   1.1328 -0.2658529 1.549561 
1 1 1   28   10   55 o   4.0771   0.8244   0.2038   0.0729   0.1490   0.1075   0.2504   0.0991   3.5585   1.2344   4.5957   1.0931 -1.037237 1.648806 
1 1 1   28   10   56 o   2.8373   0.7494   0.0686   0.0589   0.0246   0.0776   0.1283   0.0904   2.3339   0.9806   3.3408   1.1334 -1.006926 1.498733 
1 1 1   28   10   57 o   2.9138   0.7721   0.0854   0.0606   0.0829   0.0919   0.0874   0.0807   2.9225   1.1198   2.9051   1.0632 0.1739931E-01 1.544155 
1 1 1   28   10   58 o   5.7032   0.4239   0.3518   0.0457   0.2953   0.0741   0.3866   0.0581   5.2739   0.7029   6.1325   0.4740 -0.8585801 0.8477289 
1 1 1   28   10   59 o   5.6404   0.4315   0.3330   0.0487   0.3392   0.0683   0.3267   0.0693   5.6976   0.5993   5.5832   0.6208 0.1143646 0.8629052 
1 1 1   28   10   60 o   4.4529   0.5393   0.2160   0.0463   0.1709   0.0643   0.2646   0.0667   3.8985   0.8483   5.0073   0.6660 -1.108850 1.078512 
1 1 1   28   10   61 o   2.4505   0.6441   0.0480   0.0452   0.0928   0.0637   0.0026   0.0642   2.8979   0.9518   2.0031   0.8681 0.8948119 1.288229 
1 1 1   28   10   62 o   2.1235   0.6103   0.0212   0.0419  -0.0077   0.0584   0.0519   0.0602   1.8430   0.8129   2.4040   0.9105 -0.5610059 1.220579 
1 1 1   28   11    0 o  117.696   0.8857  138.698   2.9475  138.698   2.9475  138.698   2.9475  117.696   1.2525  117.696   1.2525 0.000000 0.000000 
1 1 1   28   11    1 o   32.799   1.4753   10.815   0.9662   11.642   1.3770   10.013   1.3560   34.039   2.0226   31.558   2.1484 2.481312 2.950680 
1 1 1   28   11    2 o   50.814   0.9668   25.826   0.9811   25.003   1.3440   26.766   1.4354   49.949   1.3453   51.678   1.3888 -1.728119 1.933581 
1 1 1   28   11    3 o   70.132   0.8208   49.302   1.1493   49.968   1.5858   48.564   1.6681   70.635   1.1226   69.629   1.1978 1.006119 1.641617 
1 1 1   28   11    4 o   64.286   0.8292   41.431   1.0627   41.872   1.4504   40.920   1.5617   64.660   1.1215   63.912   1.2217 0.7479286 1.658460 
1 1 1   28   11    5 o   34.226   1.2599   11.835   0.8511   12.280   1.1287   11.249   1.2957   34.988   1.6130   33.465   1.9359 1.522888 2.519783 
1 1 1   28   11    6 o   87.398   0.8066   76.630   1.4027   75.205   2.0813   77.815   1.8987   86.645   1.2011   88.151   1.0769 -1.505798 1.613186 
1 1 1   28   11    7 o   78.929   0.7779   62.416   1.2271   61.720   1.7649   63.068   1.7073   78.501   1.1242   79.358   1.0757 -0.8578339 1.555898 
1 1 1   28   11    8 o   66.429   0.8400   44.194   1.1128   44.394   1.6387   44.023   1.5159   66.564   1.2309   66.295   1.1433 0.2698517 1.679956 
1 1 1   28   11    9 o   69.049   0.8128   47.752   1.1220   45.752   1.5752   49.812   1.5985   67.580   1.1654   70.518   1.1334 -2.937805 1.625661 
1 1 1   28   11   10 o   55.396   0.9759   30.681   1.0685   31.313   1.6500   30.225   1.4021   55.876   1.4765   54.916   1.2766 0.9595566 1.951856 
1 1 1   28   11   11 o   31.594   1.2720   10.065   0.8001   10.533   1.0974   9.5345   1.1691   32.389   1.6940   30.799   1.8979 1.589548 2.543957 
1 1 1   28   11   12 o   81.001   0.7925   65.680   1.2813   66.594   1.8774   64.882   1.7531   81.524   1.1514   80.478   1.0892 1.046074 1.584946 
1 1 1   28   11   13 o   35.619   1.0833   12.733   0.7716   12.764   1.1017   12.703   1.0809   35.660   1.5448   35.577   1.5192 0.8304214E-01 2.166607 
1 1 1   28   11   14 o   37.203   1.0143   13.884   0.7546   13.751   1.0552   14.022   1.0794   37.022   1.4251   37.383   1.4438 -0.3613129 2.028602 
1 1 1   28   11   15 o   44.119   0.8982   19.516   0.7925   19.590   1.1284   19.445   1.1132   44.200   1.2765   44.037   1.2639 0.1633720 1.796330 
1 1 1   28   11   16 o   33.828   1.0711   11.489   0.7244   11.489   1.0101   11.488   1.0394   33.831   1.4929   33.825   1.5364 0.5702972E-02 2.142285 
1 1 1   28   11   17 f   81.255   0.7232   66.157   1.1750   66.496   1.6441   65.802   1.6798   81.470   1.0090   81.040   1.0364 0.4305038 1.446469 
1 1 1   28   11   18 o   52.381   0.7569   27.503   0.7926   27.732   1.1080   27.264   1.1343   52.605   1.0531   52.156   1.0874 0.4489021 1.513823 
1 1 1   28   11   19 o   37.076   0.9203   13.689   0.6795   12.647   0.9115   14.991   1.0195   35.503   1.2837   38.649   1.3189 -3.145939 1.840534 
1 1 1   28   11   20 o   40.983   0.8364   16.885   0.6840   17.567   0.9489   16.147   0.9869   41.852   1.1336   40.115   1.2300 1.736496 1.672730 
1 1 1   28   11   21 o   36.874   0.8878   13.602   0.6528   13.070   0.8834   14.243   0.9688   36.085   1.2241   37.663   1.2862 -1.577557 1.775569 
1 1 1   28   11   22 o   33.444   0.9721   11.057   0.6408   10.231   0.8266   12.302   1.0144   31.913   1.2950   34.975   1.4502 -3.061745 1.944270 
1 1 1   28   11   23 o   38.526   0.8071   14.869   0.6197   14.573   0.8378   15.227   0.9207   38.108   1.0992   38.944   1.1821 -0.8351440 1.614226 
1 1 1   28   11   24 o   54.806   0.6755   30.111   0.7392   29.968   1.0157   30.272   1.0778   54.672   0.9289   54.941   0.9809 -0.2688446 1.350949 
1 1 1   28   11   25 o   85.331   0.6529   72.977   1.1127   72.353   1.5309   73.676   1.6200   84.950   0.9011   85.712   0.9450 -0.7620544 1.305730 
1 1 1   28   11   26 o   12.560   1.9750   1.6782   0.4820   1.6317   0.6535   1.7337   0.7138   12.379   2.7137   12.740   2.8702 -0.3601961 3.949947 
1 1 1   28   11   27 o   24.314   0.9868   5.9225   0.4782   5.5300   0.6443   6.4042   0.7136   23.425   1.3752   25.203   1.4157 -1.777857 1.973678 
1 1 1   28   11   28 o   32.475   0.7518   10.620   0.4874   11.078   0.6801   10.136   0.6989   33.202   1.0242   31.748   1.1007 1.454340 1.503500 
1 1 1   28   11   29 o   10.026   1.9468   1.0809   0.4149   1.3989   0.5744   0.7341   0.5998   11.422   2.5759   8.6304   2.9198 2.791590 3.893660 
1 1 1   28   11   30 o   17.460   1.1503   3.1524   0.3938   3.6329   0.5376   2.5959   0.5785   18.954   1.4181   15.966   1.8116 2.987905 2.300576 
1 1 1   28   11   31 o   19.022   1.0074   3.6979   0.3795   4.0081   0.5172   3.3360   0.5586   19.914   1.2985   18.129   1.5407 1.785145 2.014869 
1 1 1   28   11   32 o   10.493   1.7199   1.1927   0.3538   1.2261   0.4861   1.1551   0.5160   10.669   2.3419   10.317   2.5193 0.3522835 3.439718 
1 1 1   28   11   33 o   11.286   1.6125   1.3680   0.3513   1.4265   0.5036   1.3125   0.4902   11.532   2.2643   11.039   2.2963 0.4936371 3.224907 
1 1 1   28   11   34 o   22.544   0.7693   5.1385   0.3466   4.9455   0.4924   5.3279   0.4879   22.119   1.1131   22.969   1.0622 -0.8503475 1.538583 
1 1 1   28   11   35 o   7.5949   1.8490   0.5411   0.3470   0.8090   0.5211   0.3276   0.4652   8.6602   2.7108   6.5297   2.5153 2.130550 3.697961 
1 1 1   28   11   36 o   11.509   1.3808   1.4286   0.3014   1.5401   0.3939   1.2713   0.4680   12.229   1.6106   10.789   2.2432 1.439482 2.761521 
1 1 1   28   11   37 o   23.187   0.7083   5.4415   0.3281   5.3243   0.4512   5.5730   0.4779   22.928   0.9839   23.447   1.0192 -0.5186138 1.416594 
1 1 1   28   11   38 o   7.6297   1.7027   0.6362   0.2872   0.6685   0.3632   0.5822   0.4692   7.7856   2.2223   7.4739   2.5803 0.3117242 3.405339 
1 1 1   28   11   39 o   16.317   0.7124   2.7119   0.2312   2.7590   0.3129   2.6553   0.3432   16.488   0.9490   16.146   1.0628 0.3425980 1.424845 
1 1 1   28   11   40 o   9.6331   1.1529   1.0305   0.2082   1.2983   0.2833   0.7165   0.3068   11.228   1.2618   8.0380   1.9299 3.190116 2.305746 
1 1 1   28   11   41 o   7.1550   1.3157   0.5694   0.1897   0.5738   0.2573   0.5641   0.2808   7.1983   1.7920   7.1116   1.9268 0.8672190E-01 2.631331 
1 1 1   28   11   42 o   19.368   0.4888   3.8050   0.1887   3.9218   0.2595   3.6738   0.2750   19.695   0.6589   19.041   0.7221 0.6537476 0.9775243 
1 1 1   28   11   43 o   8.4345   1.0423   0.7709   0.1709   0.6757   0.2409   0.8673   0.2425   7.8015   1.5990   9.0676   1.3374 -1.266042 2.084509 
1 1 1   28   11   44 o   5.4638   1.2438   0.3185   0.1638   0.1620   0.2322   0.4734   0.2310   4.4992   1.7678   6.4284   1.7502 -1.929133 2.487619 
1 1 1   28   11   45 o   7.9403   1.0068   0.6979   0.1549   0.7991   0.2166   0.5920   0.2216   8.6651   1.2497   7.2155   1.5790 1.449617 2.013686 
1 1 1   28   11   46 o   8.4985   0.9167   0.7812   0.1555   0.8369   0.2199   0.7256   0.2198   8.8255   1.2460   8.1715   1.3448 0.6540155 1.833308 
1 1 1   28   11   47 o   10.866   0.6226   1.2314   0.1347   1.2353   0.1825   1.2268   0.1997   10.907   0.8366   10.826   0.9223 0.8074474E-01 1.245256 
1 1 1   28   11   48 o   3.7562   1.0375   0.0786   0.1269   0.2380   0.1749  -0.0987   0.1844   4.5876   1.5764   2.9249   1.3492 1.662705 2.074953 
1 1 1   28   11   49 o   3.9605   1.0793   0.1245   0.1219   0.0426   0.1555   0.2546   0.1961   3.2416   1.3763   4.6795   1.6629 -1.437961 2.158624 
1 1 1   28   11   50 o   7.7683   0.6006   0.6397   0.0921   0.5139   0.1268   0.7802   0.1340   6.9241   0.9155   8.6126   0.7777 -1.688500 1.201246 
1 1 1   28   11   51 o   9.1403   0.4360   0.8671   0.0796   0.8253   0.1098   0.9135   0.1156   8.9083   0.6164   9.3722   0.6169 -0.4639721 0.8720999 
1 1 1   28   11   52 o   11.286   0.3169   1.3059   0.0715   1.2812   0.1015   1.3302   0.1007   11.176   0.4542   11.395   0.4420 -0.2192411 0.6337564 
1 1 1   28   11   53 o   5.1634   0.6667   0.3010   0.0664   0.2210   0.0918   0.3889   0.0962   4.3266   1.0659   6.0002   0.8013 -1.673625 1.333497 
1 1 1   28   11   54 o   2.2774   0.7131  -0.0069   0.0645  -0.0080   0.0906  -0.0058   0.0917   2.2647   1.0039   2.2901   1.0131 -0.2534032E-01 1.426263 
1 1 1   28   11   55 o   3.1226   0.7819   0.1080   0.0609   0.1203   0.0771   0.0875   0.0996   3.2411   1.0461   3.0041   1.1623 0.2369173 1.563763 
1 1 1   28   11   56 o   6.0846   0.5794   0.4506   0.0597   0.2516   0.0940   0.5854   0.0773   4.6408   1.0388   7.5283   0.5137 -2.887522 1.158880 
1 1 1   28   11   57 o   2.1803   0.6598   0.0085   0.0527   0.0376   0.0671  -0.0385   0.0851   2.3293   0.9377   2.0313   0.9285 0.2980058 1.319611 
1 1 1   28   11   58 o   2.8837   0.7384   0.0867   0.0549   0.0899   0.0775   0.0835   0.0778   2.9146   1.0443   2.8529   1.0443 0.6172323E-01 1.476853 
1 1 1   28   11   59 o   2.8920   0.7009   0.0901   0.0492   0.0735   0.0690   0.1072   0.0702   2.7007   0.9839   3.0832   0.9986 -0.3824358 1.401877 
1 1 1   28   11   60 o   2.1398   0.6340   0.0176   0.0461   0.0329   0.0651   0.0024   0.0651   2.2649   0.9190   2.0147   0.8737 0.2502124 1.268058 
1 1 1   28   11   61 o   2.0711   0.6104   0.0188   0.0420   0.0157   0.0593   0.0218   0.0595   2.0430   0.8578   2.0993   0.8688 -0.5628633E-01 1.220866 
1 1 1   28   12    0 o   41.230   1.0486   17.092   1.2194   17.092   1.2194   17.092   1.2194   41.230   1.4830   41.230   1.4830 0.000000 0.000000 
1 1 1   28   12    1 o   54.072   0.9081   29.304   0.9818   29.521   1.4067   29.097   1.3708   54.267   1.2961   53.878   1.2722 0.3885231 1.816115 
1 1 1   28   12    2 o   35.821   1.2673   12.966   0.9015   12.119   1.3290   13.688   1.2270   34.720   1.9139   36.923   1.6616 -2.203510 2.534532 
1 1 1   28   12    3 o   67.966   0.7902   46.236   1.0731   47.224   1.5577   45.343   1.4805   68.654   1.1344   67.277   1.1003 1.377594 1.580385 
1 1 1   28   12    4 o   41.875   1.0322   17.608   0.8636   17.066   1.2360   18.124   1.2071   41.241   1.4985   42.508   1.4198 -1.267380 2.064317 
1 1 1   28   12    5 o  106.793   0.7409  114.239   1.5825  114.322   2.2396  114.155   2.2363  106.832   1.0482  106.754   1.0474 0.7820129E-01 1.481823 
1 1 1   28   12    6 o   69.221   0.7748   48.004   1.0726   48.117   1.5237   47.894   1.5101   69.301   1.0993   69.141   1.0920 0.1598053 1.549529 
1 1 1   28   12    7 o   35.676   1.0449   12.772   0.7455   12.634   1.0523   12.911   1.0564   35.483   1.4828   35.870   1.4725 -0.3869438 2.089709 
1 1 1   28   12    8 o   41.211   0.9331   17.033   0.7690   17.121   1.0830   16.943   1.0921   41.320   1.3105   41.103   1.3286 0.2178040 1.866136 
1 1 1   28   12    9 o   78.547   0.6973   61.800   1.0953   63.205   1.5512   60.404   1.5467   79.439   0.9763   77.656   0.9959 1.783180 1.394620 
1 1 1   28   12   10 o   11.404   2.5145   1.3157   0.6559   1.7125   0.8895   0.8428   0.9711   12.741   3.4187   10.066   3.6881 2.674803 5.028921 
1 1 1   28   12   11 o   56.156   0.7788   31.671   0.8680   32.194   1.1637   31.014   1.3033   56.689   1.0264   55.624   1.1715 1.064354 1.557506 
1 1 1   28   12   12 o   50.479   0.7813   25.504   0.7880   24.802   1.0865   26.283   1.1447   49.749   1.0920   51.210   1.1176 -1.461407 1.562519 
1 1 1   28   12   13 o   59.523   0.7005   35.477   0.8336   34.944   1.1590   36.049   1.1999   59.061   0.9812   59.986   1.0002 -0.9246941 1.401096 
1 1 1   28   12   14 o   22.790   1.3644   5.2279   0.6216   4.9888   0.8679   5.4797   0.8907   22.254   1.9499   23.327   1.9091 -1.072731 2.728868 
1 1 1   28   12   15 o   78.443   0.6762   61.628   1.0608   60.359   1.4849   62.951   1.5159   77.618   0.9565   79.267   0.9562 -1.648987 1.352493 
1 1 1   28   12   16 o   30.547   1.0256   9.3732   0.6264   9.7452   0.8919   9.0112   0.8798   31.147   1.4318   29.947   1.4689 1.199600 2.051291 
1 1 1   28   12   17 o   62.326   0.6769   38.929   0.8438   39.025   1.2017   38.836   1.1850   62.401   0.9629   62.252   0.9518 0.1495552 1.353894 
1 1 1   28   12   18 o   34.530   0.8935   11.968   0.6166   12.637   0.8806   11.324   0.8636   35.478   1.2411   33.581   1.2859 1.897541 1.787093 
1 1 1   28   12   19 f   24.924   1.1524   6.2530   0.5741   5.9702   0.8015   6.5511   0.8228   24.344   1.6462   25.505   1.6130 -1.160656 2.304733 
1 1 1   28   12   20 o   10.546   2.2642   1.1366   0.5362   1.5145   0.7543   0.7506   0.7624   11.921   3.1254   9.1704   3.2768 2.750892 4.528347 
1 1 1   28   12   21 o   32.372   0.8909   10.451   0.5742   9.1985   0.7778   11.950   0.8512   30.254   1.2855   34.490   1.2339 -4.236469 1.781840 
1 1 1   28   12   22 o   19.107   1.3556   3.6851   0.5174   3.4789   0.7132   3.9142   0.7518   18.543   1.9232   19.671   1.9110 -1.127581 2.711188 
1 1 1   28   12   23 o   10.028   2.2272   1.0353   0.4975   1.0802   0.6949   0.9880   0.7127   10.189   3.1186   9.8668   3.1806 0.3224497 4.454397 
1 1 1   28   12   24 o   35.810   0.7898   12.875   0.5652   12.629   0.7810   13.145   0.8190   35.454   1.1013   36.165   1.1323 -0.7110023 1.579547 
1 1 1   28   12   25 o   24.259   0.9796   5.8870   0.4734   5.3570   0.6365   6.5429   0.7081   23.048   1.3808   25.470   1.3900 -2.422232 1.959292 
1 1 1   28   12   26 o   48.561   0.6162   23.662   0.5979   23.510   0.8265   23.828   0.8659   48.402   0.8538   48.721   0.8886 -0.3189812 1.232334 
1 1 1   28   12   27 f   13.701   1.5064   1.9143   0.4120   1.7833   0.5630   2.0653   0.6045   13.198   2.1330   14.204   2.1278 -1.006001 3.012845 
1 1 1   28   12   28 o   31.048   0.7134   9.7039   0.4416   9.8006   0.6030   9.5920   0.6486   31.222   0.9656   30.873   1.0504 0.3491898 1.426779 
1 1 1   28   12   29 o   26.274   0.7762   6.9443   0.4070   6.7722   0.5546   7.1450   0.5991   25.927   1.0696   26.621   1.1252 -0.6935711 1.552475 
1 1 1   28   12   30 o   12.987   1.4368   1.7464   0.3619   1.4695   0.4912   2.0752   0.5353   11.751   2.1716   14.223   1.8818 -2.472260 2.873558 
1 1 1   28   12   31 o   31.684   0.6446   10.087   0.4081   9.7113   0.5616   10.508   0.5939   31.062   0.9041   32.306   0.9191 -1.244902 1.289254 
1 1 1   28   12   32 o   6.7266   1.7998   0.3641   0.3336   0.4435   0.4685   0.2825   0.4750   7.0246   2.5630   6.4286   2.5275 0.5959868 3.599636 
1 1 1   28   12   33 o   9.6953   1.6823   1.0468   0.3273   1.2440   0.4430   0.8100   0.4855   10.748   2.1369   8.6423   2.5990 2.105855 3.364689 
1 1 1   28   12   34 o   21.245   0.7920   4.6028   0.3331   4.7777   0.4459   4.3817   0.5011   21.729   1.0260   20.762   1.2068 0.9668484 1.583961 
1 1 1   28   12   35 o   9.2002   1.6656   0.9137   0.3071   0.7375   0.4022   1.1601   0.4757   8.1809   2.3397   10.220   2.3712 -2.038671 3.331184 
1 1 1   28   12   36 o   8.1437   1.6693   0.7460   0.2949   0.9015   0.3919   0.5430   0.4477   9.0209   2.1908   7.2665   2.5193 1.754413 3.338670 
1 1 1   28   12   37 o   4.8566   1.4802  -0.0275   0.2717   0.1593   0.3661  -0.2564   0.4053   5.3530   2.1763   4.3602   2.0069 0.9927883 2.960411 
1 1 1   28   12   38 o   7.6852   1.5660   0.6619   0.2483   0.6770   0.3099   0.6349   0.4151   7.8076   1.9808   7.5627   2.4262 0.2449107 3.132099 
1 1 1   28   12   39 o   16.586   0.7373   2.8097   0.2434   2.7939   0.3279   2.8292   0.3632   16.552   0.9906   16.621   1.0924 -0.6949615E-01 1.474689 
1 1 1   28   12   40 o   7.5622   1.4422   0.6424   0.2226   0.5662   0.2984   0.7379   0.3342   7.0798   2.0122   8.0446   2.0665 -0.9647923 2.884332 
1 1 1   28   12   41 o   14.259   0.6798   2.0800   0.1933   1.9945   0.2620   2.1822   0.2865   13.947   0.9392   14.571   0.9832 -0.6242485 1.359680 
1 1 1   28   12   42 o   16.073   0.5723   2.6371   0.1838   2.5894   0.2536   2.6897   0.2667   15.926   0.7963   16.221   0.8221 -0.2945375 1.144527 
1 1 1   28   12   43 o   4.9711   1.3102   0.2416   0.1743   0.2176   0.2383   0.2693   0.2555   4.8007   1.8141   5.1414   1.8909 -0.3407245 2.620414 
1 1 1   28   12   44 o   12.277   0.6762   1.5778   0.1649   1.7011   0.2272   1.4405   0.2397   12.821   0.8862   11.733   1.0215 1.087750 1.352335 
1 1 1   28   12   45 o   4.3649   1.2423   0.1136   0.1690  -0.0066   0.2193   0.2893   0.2652   3.5741   1.5758   5.1558   1.9211 -1.581681 2.484682 
1 1 1   28   12   46 o   9.9420   0.7044   1.0486   0.1395   1.1248   0.1948   0.9682   0.2000   10.343   0.9415   9.5408   1.0479 0.8025122 1.408742 
1 1 1   28   12   47 o   4.0062   1.1156   0.1452   0.1309   0.1734   0.1660   0.0989   0.2127   4.1042   1.5217   3.9083   1.6317 0.1958697 2.231175 
1 1 1   28   12   48 o   9.5491   0.5605   0.9628   0.1056   1.0142   0.1408   0.8969   0.1595   9.8837   0.7124   9.2145   0.8655 0.6691656 1.121002 
1 1 1   28   12   49 o   3.7462   0.9508   0.1298   0.0960   0.0360   0.1269   0.2554   0.1467   2.9222   1.2419   4.5701   1.4400 -1.647888 1.901534 
1 1 1   28   12   50 o   2.6215   0.8246  -0.0067   0.0870   0.0074   0.1193  -0.0227   0.1270   2.6602   1.1680   2.5827   1.1643 0.7749820E-01 1.649203 
1 1 1   28   12   51 o   5.1113   0.7931   0.3116   0.0815   0.2159   0.1151   0.4077   0.1154   4.1711   1.2677   6.0516   0.9533 -1.880486 1.586175 
1 1 1   28   12   52 o   4.4139   0.7989   0.2346   0.0711   0.2569   0.0985   0.2104   0.1029   4.6676   1.0761   4.1603   1.1811 0.5073180 1.597773 
1 1 1   28   12   53 o   2.6592   0.7706   0.0473   0.0656   0.0273   0.0910   0.0690   0.0948   2.4899   1.0547   2.8286   1.1237 -0.3387494 1.541156 
1 1 1   28   12   54 o   4.5550   0.6132   0.2242   0.0541   0.1558   0.0713   0.3170   0.0830   3.6738   0.9596   5.4361   0.7638 -1.762270 1.226445 
1 1 1   28   12   55 o   3.4149   0.7177   0.1294   0.0533   0.0925   0.0701   0.1800   0.0820   2.9125   0.9979   3.9173   1.0319 -1.004771 1.435433 
1 1 1   28   12   56 o   3.3936   0.6793   0.1142   0.0492   0.0631   0.0609   0.2099   0.0833   2.5340   0.9243   4.2532   0.9958 -1.719225 1.358657 
1 1 1   28   12   57 f   3.5029   0.7302   0.1419   0.0547   0.1648   0.0803   0.1220   0.0748   3.7480   1.0369   3.2579   1.0282 0.4901333 1.460309 
1 1 1   28   12   58 o   3.0413   0.6766   0.1045   0.0456   0.0988   0.0716   0.1084   0.0592   2.9885   1.0087   3.0941   0.9020 -0.1056571 1.353225 
1 1 1   28   12   59 o   2.4975   0.6549   0.0569   0.0447   0.0316   0.0635   0.0817   0.0628   2.2342   0.9069   2.7609   0.9451 -0.5266576 1.309813 
1 1 1   28   12   60 o   2.8926   0.6272   0.0935   0.0397   0.0934   0.0566   0.0936   0.0557   2.8916   0.8912   2.8936   0.8826 -0.1995087E-02 1.254314 
1 1 1   28   13    0 o   9.4796   3.1924   1.3444   0.9705   1.3444   0.9705   1.3444   0.9705   9.4796   4.5148   9.4796   4.5148 0.000000 0.000000 
1 1 1   28   13    1 o   66.330   0.7466   43.886   0.9849   45.878   1.4856   42.324   1.3156   67.661   1.0978   64.998   1.0120 2.663414 1.493138 
1 1 1   28   13    2 o   41.879   0.9153   17.550   0.7656   18.423   1.1177   16.778   1.0509   42.857   1.3039   40.902   1.2847 1.955631 1.830514 
1 1 1   28   13    3 o   20.034   1.7712   4.1247   0.6973   3.5749   1.0413   4.5717   0.9390   18.779   2.7724   21.290   2.2052 -2.510315 3.542487 
1 1 1   28   13    4 o   71.943   0.7446   51.830   1.0708   49.556   1.4962   54.219   1.5332   70.324   1.0638   73.562   1.0421 -3.237190 1.489161 
1 1 1   28   13    5 o   54.545   0.8197   29.834   0.8940   29.236   1.2712   30.418   1.2574   54.003   1.1770   55.088   1.1412 -1.084988 1.639455 
1 1 1   28   13    6 o   48.853   0.8989   23.870   0.8761   23.024   1.1903   24.869   1.2942   47.915   1.2421   49.791   1.2997 -1.876717 1.797793 
1 1 1   28   13    7 o   49.039   0.8446   24.129   0.8278   23.322   1.1775   24.918   1.1638   48.224   1.2209   49.853   1.1673 -1.629063 1.689103 
1 1 1   28   13    8 o   41.570   0.8650   17.322   0.7189   17.671   1.0335   16.996   1.0007   41.974   1.2311   41.167   1.2155 0.8078117 1.730059 
1 1 1   28   13    9 o   28.966   1.1292   8.3996   0.6527   7.9223   0.8876   8.9613   0.9631   28.076   1.5808   29.857   1.6128 -1.781269 2.258349 
1 1 1   28   13   10 o   40.756   0.8374   16.668   0.6821   16.903   0.9511   16.419   0.9788   41.055   1.1584   40.458   1.2096 0.5971489 1.674827 
1 1 1   28   13   11 o   60.223   0.7099   36.378   0.8502   36.619   1.1456   36.082   1.2686   60.453   0.9475   59.994   1.0573 0.4592552 1.419726 
1 1 1   28   13   12 o   41.916   0.7908   17.645   0.6620   18.431   0.9275   16.829   0.9452   42.873   1.0816   40.960   1.1538 1.913502 1.581506 
1 1 1   28   13   13 o   40.420   0.8103   16.392   0.6545   16.413   0.9075   16.369   0.9449   40.450   1.1218   40.390   1.1697 0.5932999E-01 1.620689 
1 1 1   28   13   14 o   42.328   0.7564   17.971   0.6402   18.029   0.8968   17.910   0.9142   42.399   1.0576   42.256   1.0818 0.1432037 1.512871 
1 1 1   28   13   15 o   30.056   0.9443   9.0698   0.5672   8.8834   0.7847   9.2738   0.8208   29.734   1.3196   30.377   1.3511 -0.6427174 1.888588 
1 1 1   28   13   16 o   23.095   1.1526   5.3746   0.5324   5.3879   0.7514   5.3613   0.7544   23.124   1.6248   23.066   1.6354 0.5818176E-01 2.305297 
1 1 1   28   13   17 o   48.996   0.6540   24.073   0.6407   24.353   0.8985   23.783   0.9139   49.288   0.9115   48.704   0.9382 0.5832939 1.308068 
1 1 1   28   13   18 o   26.905   0.9752   7.2878   0.5242   7.5673   0.7362   7.0004   0.7467   27.433   1.3419   26.377   1.4154 1.055773 1.950357 
1 1 1   28   13   19 o   50.751   0.6335   25.823   0.6426   24.618   0.9035   27.057   0.9141   49.550   0.9117   51.951   0.8798 -2.401386 1.266994 
1 1 1   28   13   20 o   32.465   0.7958   10.564   0.5162   10.052   0.7111   11.136   0.7505   31.635   1.1238   33.296   1.1270 -1.661070 1.591616 
1 1 1   28   13   21 o   34.554   0.7245   11.986   0.5003   11.908   0.6943   12.070   0.7216   34.439   1.0080   34.668   1.0408 -0.2290115 1.448904 
1 1 1   28   13   22 o   6.7280   1.9635   0.1138   0.4358  -0.1209   0.6012   0.3736   0.6326   5.9776   2.6233   7.4784   2.9223 -1.500802 3.927001 
1 1 1   28   13   23 o   17.144   1.2475   2.9920   0.4262   3.1258   0.5872   2.8431   0.6195   17.563   1.6717   16.725   1.8520 0.8380432 2.494953 
1 1 1   28   13   24 o   8.8556   1.9481   0.7784   0.4058   1.1800   0.5736   0.3760   0.5742   10.472   2.7164   7.2394   2.7932 3.232545 3.896287 
1 1 1   28   13   25 o   23.104   0.8935   5.3880   0.4125   5.6549   0.5834   5.1214   0.5832   23.681   1.2318   22.526   1.2945 1.154568 1.786968 
1 1 1   28   13   26 o   5.9681   1.7655   0.0037   0.3670  -0.2852   0.5028   0.3330   0.5369   5.0159   2.2818   6.9202   2.6947 -1.904295 3.531027 
1 1 1   28   13   27 o   23.589   0.8013   5.6153   0.3775   5.6450   0.5207   5.5824   0.5480   23.661   1.1003   23.518   1.1652 0.1434956 1.602604 
1 1 1   28   13   28 o   9.6618   1.7369   1.0091   0.3361   0.9493   0.4595   1.0778   0.4927   9.3620   2.4325   9.9617   2.4799 -0.5997076 3.473778 
1 1 1   28   13   29 o   27.414   0.6654   7.5765   0.3643   7.7149   0.5049   7.4261   0.5262   27.681   0.9120   27.146   0.9691 0.5350037 1.330769 
1 1 1   28   13   30 o   18.082   0.8931   3.3167   0.3220   3.3213   0.4387   3.3114   0.4741   18.106   1.2114   18.058   1.3127 0.4732323E-01 1.786202 
1 1 1   28   13   31 o   18.184   0.9075   3.3689   0.3284   3.7756   0.4667   2.9701   0.4622   19.290   1.2096   17.078   1.3531 2.212084 1.814995 
1 1 1   28   13   32 o   10.851   1.3732   1.2337   0.2909   1.1101   0.3899   1.3889   0.4370   10.152   1.9910   11.550   1.8916 -1.397443 2.746339 
1 1 1   28   13   33 o   8.4039   1.6846   0.7868   0.2968   0.8570   0.3968   0.6977   0.4469   8.8062   2.2458   8.0015   2.5117 0.8047237 3.369298 
1 1 1   28   13   34 o   10.515   1.5586   1.2246   0.3137   1.1803   0.4859   1.2563   0.4107   10.265   2.4063   10.766   1.9815 -0.5010576 3.117202 
1 1 1   28   13   35 o   9.1839   1.3902   0.9146   0.2465   0.8229   0.3291   1.0316   0.3719   8.6607   1.9474   9.7070   1.9844 -1.046314 2.780316 
1 1 1   28   13   36 o   7.9285   1.4431   0.6836   0.2313   0.5346   0.3083   0.8757   0.3500   6.9728   2.0659   8.8842   2.0154 -1.911445 2.886154 
1 1 1   28   13   37 o   13.834   0.8484   1.9870   0.2296   2.0699   0.2994   1.8687   0.3578   14.232   1.0519   13.436   1.3314 0.7955856 1.696847 
1 1 1   28   13   38 o   11.926   0.9157   1.4714   0.2176   1.6513   0.3167   1.3104   0.2996   12.628   1.2539   11.223   1.3348 1.404537 1.831407 
1 1 1   28   13   39 o   4.6084   1.3826   0.0370   0.2281  -0.1260   0.3229   0.1995   0.3223   4.0472   1.8377   5.1696   2.0662 -1.122378 2.765204 
1 1 1   28   13   40 o   14.344   0.7600   2.1140   0.2126   2.0494   0.2705   2.2185   0.3439   14.112   0.9586   14.576   1.1796 -0.4646921 1.519988 
1 1 1   28   13   41 o   8.3919   1.3561   0.8192   0.2230   0.7333   0.3069   0.9152   0.3245   7.8966   1.9517   8.8871   1.8833 -0.9905829 2.712208 
1 1 1   28   13   42 o   15.149   0.7041   2.3902   0.2132   2.3837   0.2970   2.3972   0.3063   15.137   0.9812   15.162   1.0102 -0.2521038E-01 1.408216 
1 1 1   28   13   43 o   19.158   0.5302   3.8063   0.1995   3.9957   0.2628   3.5488   0.3064   19.780   0.6643   18.536   0.8264 1.244265 1.060321 
1 1 1   28   13   44 o   12.406   0.5928   1.5958   0.1470   1.6748   0.2128   1.5238   0.2032   12.699   0.8378   12.113   0.8389 0.5862608 1.185599 
1 1 1   28   13   45 o   9.1220   0.6856   0.8824   0.1246   0.9650   0.1756   0.7987   0.1768   9.5793   0.9164   8.6646   1.0201 0.9146509 1.371248 
1 1 1   28   13   46 o   5.0521   1.0583   0.3003   0.1184   0.3969   0.1697   0.2085   0.1653   5.7806   1.4650   4.3235   1.5278 1.457086 2.116681 
1 1 1   28   13   47 o   7.7730   0.7437   0.6676   0.1113   0.6974   0.1421   0.6204   0.1789   8.0987   0.8773   7.4473   1.2012 0.6514182 1.487461 
1 1 1   28   13   48 o   4.2183   0.9737   0.2156   0.0947   0.2296   0.1302   0.1999   0.1378   4.3454   1.3542   4.0911   1.3995 0.2542715 1.947425 
1 1 1   28   13   49 o   10.518   0.4067   1.1532   0.0853   1.2066   0.1182   1.0954   0.1232   10.791   0.5479   10.245   0.6011 0.5457144 0.8133199 
1 1 1   28   13   50 o   2.5063   0.7830  -0.0314   0.0826   0.0685   0.1160  -0.1341   0.1176   2.9678   1.2189   2.0447   0.9833 0.9230599 1.566066 
1 1 1   28   13   51 o   4.4722   0.7869   0.2370   0.0733   0.3399   0.1068   0.1452   0.1009   5.4275   1.0214   3.5170   1.1974 1.910486 1.573811 
1 1 1   28   13   52 o   5.4329   0.5815   0.3194   0.0630   0.2879   0.0872   0.3537   0.0911   5.1398   0.8486   5.7259   0.7953 -0.5861082 1.163028 
1 1 1   28   13   53 o   2.9110   0.7464   0.0761   0.0608   0.0100   0.0851   0.1447   0.0867   2.3131   1.0009   3.5089   1.1075 -1.195717 1.492786 
1 1 1   28   13   54 o   2.0183   0.6505  -0.0342   0.0582  -0.0456   0.0829  -0.0231   0.0818   1.9664   0.9061   2.0702   0.9336 -0.1038150 1.301053 
1 1 1   28   13   55 o   6.1113   0.2971   0.3690   0.0312   0.3572   0.0357   0.4072   0.0644   5.9431   0.3004   6.2795   0.5126 -0.3364110 0.5941196 
1 1 1   28   13   56 o   4.0877   0.4810   0.1657   0.0370   0.1343   0.0452   0.2299   0.0646   3.5188   0.6661   4.6567   0.6940 -1.137856 0.9619405 
1 1 1   28   13   57 o   2.4043   0.6659   0.0462   0.0451   0.0426   0.0564   0.0526   0.0753   2.2676   0.8753   2.5411   1.0038 -0.2734487 1.331816 
1 1 1   28   13   58 o   2.3211   0.6672   0.0288   0.0506  -0.0114   0.0743   0.0636   0.0692   2.0438   0.9071   2.5985   0.9786 -0.5546920 1.334336 
1 1 1   28   13   59 o   2.2310   0.6519   0.0183   0.0488   0.0569   0.0715  -0.0156   0.0668   2.5489   0.9850   1.9131   0.8541 0.6358308 1.303722 
1 1 1   28   14    0 o   20.223   1.4711   4.2383   0.8254   4.2383   0.8254   4.2383   0.8254   20.223   2.0804   20.223   2.0804 0.000000 0.000000 
1 1 1   28   14    1 o   42.137   0.8083   17.807   0.6811   17.320   0.9569   18.307   0.9695   41.553   1.1515   42.722   1.1347 -1.169537 1.616599 
1 1 1   28   14    2 f   62.971   0.6698   39.739   0.8435   39.551   1.1975   39.925   1.1883   62.822   0.9531   63.121   0.9413 -0.2986603 1.339529 
1 1 1   28   14    3 o   52.906   0.7327   28.061   0.7752   28.021   1.0885   28.102   1.1042   52.868   1.0295   52.943   1.0428 -0.7481003E-01 1.465320 
1 1 1   28   14    4 o   19.145   1.6150   3.7186   0.6172   3.5232   0.8838   3.9046   0.8623   18.644   2.3701   19.646   2.1945 -1.001904 3.230078 
1 1 1   28   14    5 o   62.796   0.7287   39.478   0.9096   40.059   1.3687   39.019   1.2172   63.201   1.0828   62.392   0.9755 0.8091583 1.457393 
1 1 1   28   14    6 f   24.649   1.2739   6.1241   0.6279   6.1914   0.8982   6.0597   0.8781   24.780   1.8124   24.517   1.7908 0.2624817 2.547887 
1 1 1   28   14    7 o   26.461   1.3490   6.9810   0.7064   6.5086   0.9225   7.6506   1.0983   25.404   1.8156   27.518   1.9956 -2.114502 2.697930 
1 1 1   28   14    8 o   28.156   1.2510   8.0833   0.6954   6.7343   0.9975   9.3584   0.9698   25.823   1.9315   30.489   1.5905 -4.666340 2.502058 
1 1 1   28   14    9 o   23.026   1.3503   5.3474   0.6212   5.6980   0.8955   5.0221   0.8625   23.755   1.8848   22.296   1.9342 1.459156 2.700655 
1 1 1   28   14   10 o   18.235   1.6515   3.3762   0.6023   3.3973   0.8562   3.3554   0.8474   18.291   2.3404   18.179   2.3306 0.1119957 3.302907 
1 1 1   28   14   11 o   23.121   1.2392   5.4434   0.5658   5.7837   0.7582   5.0156   0.8501   23.963   1.5820   22.279   1.9078 1.684185 2.478436 
1 1 1   28   14   12 o   33.127   0.8651   11.005   0.5725   10.678   0.7863   11.373   0.8351   32.608   1.2057   33.647   1.2409 -1.039433 1.730182 
1 1 1   28   14   13 o   60.830   0.6197   37.096   0.7536   37.396   1.0549   36.783   1.0770   61.083   0.8635   60.576   0.8890 0.5068893 1.239301 
1 1 1   28   14   14 o   26.704   0.9918   7.1921   0.5284   7.5358   0.7341   6.8227   0.7611   27.374   1.3408   26.033   1.4617 1.341011 1.983530 
1 1 1   28   14   15 o   8.1254   2.1662   0.5109   0.4801   0.5282   0.6787   0.4936   0.6791   8.1813   3.0684   8.0695   3.0585 0.1118689 4.332317 
1 1 1   28   14   16 o   75.373   0.5887   56.947   0.8872   56.850   1.2424   57.048   1.2674   75.309   0.8249   75.437   0.8401 -0.1281433 1.177325 
1 1 1   28   14   17 f   28.140   0.8728   7.9507   0.4907   7.6847   0.6745   8.2495   0.7151   27.643   1.2201   28.637   1.2485 -0.9940529 1.745698 
1 1 1   28   14   18 o   38.515   0.6769   14.888   0.5212   14.778   0.7261   15.005   0.7488   38.370   0.9462   38.660   0.9684 -0.2898483 1.353890 
1 1 1   28   14   19 o   17.077   1.2965   2.9618   0.4417   2.6997   0.6187   3.2342   0.6308   16.297   1.8983   17.857   1.7662 -1.559912 2.592921 
1 1 1   28   14   20 f   34.601   0.6923   12.023   0.4790   11.768   0.6685   12.291   0.6865   34.226   0.9766   34.976   0.9815 -0.7503815 1.384557 
1 1 1   28   14   21 o   21.665   0.9578   4.7347   0.4148   4.6266   0.5760   4.8511   0.5979   21.410   1.3453   21.920   1.3638 -0.5105152 1.915648 
1 1 1   28   14   22 o   18.895   1.0265   3.6007   0.3872   3.4233   0.5290   3.8054   0.5684   18.397   1.4377   19.392   1.4655 -0.9952354 2.052954 
1 1 1   28   14   23 o   23.107   0.8456   5.3992   0.3898   5.6935   0.5430   5.0863   0.5599   23.767   1.1423   22.447   1.2471 1.319998 1.691234 
1 1 1   28   14   24 o   17.659   1.0445   3.1626   0.3673   3.1478   0.4967   3.1804   0.5457   17.624   1.4090   17.693   1.5422 -0.6809807E-01 2.088922 
1 1 1   28   14   25 o   18.944   0.9098   3.6273   0.3441   3.5522   0.4707   3.7135   0.5042   18.739   1.2560   19.149   1.3167 -0.4098988 1.819689 
1 1 1   28   14   26 o   13.537   1.2218   1.8799   0.3297   1.9354   0.4530   1.8173   0.4808   13.764   1.6455   13.309   1.8065 0.4556580 2.443624 
1 1 1   28   14   27 o   6.8730   1.7578   0.4046   0.3148   0.2459   0.4267   0.5940   0.4662   6.0837   2.3944   7.6623   2.5741 -1.578613 3.515587 
1 1 1   28   14   28 o   25.836   0.6785   6.7572   0.3486   7.0069   0.4741   6.4633   0.5144   26.371   0.8989   25.301   1.0165 1.069965 1.356935 
1 1 1   28   14   29 o   19.334   0.7913   3.7628   0.3044   3.5630   0.4064   4.0183   0.4595   18.761   1.0830   19.907   1.1541 -1.146366 1.582693 
1 1 1   28   14   30 o   14.564   1.0101   2.1813   0.2926   2.2671   0.3984   2.0809   0.4310   14.898   1.3370   14.231   1.5145 0.6670990 2.020219 
1 1 1   28   14   31 o   15.109   0.9259   2.3250   0.2791   2.1846   0.3796   2.4904   0.4120   14.617   1.2984   15.601   1.3203 -0.9840050 1.851755 
1 1 1   28   14   32 o   10.230   1.3101   1.1197   0.2602   1.1662   0.3523   1.0640   0.3858   10.590   1.6636   9.8698   2.0243 0.7199726 2.620176 
1 1 1   28   14   33 o   10.480   1.6529   1.2321   0.3103   1.1645   0.6022   1.2565   0.3620   9.9870   2.8648   10.974   1.6495 -0.9866953 3.305792 
1 1 1   28   14   34 o   15.695   0.7544   2.5153   0.2354   2.5305   0.3166   2.4965   0.3519   15.765   1.0041   15.624   1.1262 0.1417627 1.508878 
1 1 1   28   14   35 o   27.487   0.4858   7.6473   0.2661   7.9383   0.3654   7.3192   0.3881   28.058   0.6512   26.916   0.7210 1.141584 0.9715497 
1 1 1   28   14   36 o   5.7639   1.4830   0.2674   0.2235   0.1113   0.2835   0.5237   0.3633   4.6455   1.9063   6.8823   2.2722 -2.236774 2.965975 
1 1 1   28   14   37 o   4.1200   1.2748  -0.0145   0.1995   0.0010   0.2752  -0.0316   0.2896   4.1266   1.7929   4.1135   1.8126 0.1306343E-01 2.549525 
1 1 1   28   14   38 o   4.1662   1.2674   0.0223   0.1931   0.0893   0.2653  -0.0532   0.2815   4.3763   1.8244   3.9561   1.7598 0.4202182 2.534843 
1 1 1   28   14   39 o   3.5582   1.1298  -0.0697   0.1674  -0.0919   0.2300  -0.0448   0.2440   3.4238   1.5537   3.6926   1.6407 -0.2688670 2.259611 
1 1 1   28   14   40 f   6.2486   1.2835   0.4565   0.1711   0.5183   0.2399   0.3926   0.2441   6.6664   1.7694   5.8308   1.8597 0.8355832 2.566939 
1 1 1   28   14   41 f   7.1735   1.1506   0.5938   0.1615   0.5240   0.2227   0.6711   0.2345   6.6976   1.6672   7.6494   1.5862 -0.9518209 2.301234 
1 1 1   28   14   42 o   10.358   0.7121   1.1401   0.1454   1.2050   0.1938   1.0565   0.2198   10.750   0.9014   9.9653   1.1027 0.7849092 1.424269 
1 1 1   28   14   43 o   3.5170   1.0829   0.0166   0.1433   0.0488   0.2047  -0.0144   0.2008   3.6613   1.5674   3.3726   1.4947 0.2886925 2.165828 
1 1 1   28   14   44 o   6.3162   0.9654   0.4783   0.1254   0.2383   0.1814   0.6980   0.1736   4.5782   1.6022   8.0541   1.0774 -3.475913 1.930766 
1 1 1   28   14   45 o   6.4253   0.8735   0.4709   0.1081   0.4530   0.1517   0.4894   0.1542   6.2900   1.2500   6.5605   1.2205 -0.2705388 1.747062 
1 1 1   28   14   46 o   6.8658   0.7315   0.5167   0.1001   0.5086   0.1358   0.5262   0.1482   6.8309   0.9939   6.9006   1.0735 -0.6974268E-01 1.462952 
1 1 1   28   14   47 o   5.7914   0.7993   0.3910   0.0889   0.3930   0.1202   0.3887   0.1319   5.8515   1.0670   5.7314   1.1905 0.1201153 1.598695 
1 1 1   28   14   48 o   3.3285   0.9022   0.1177   0.0840   0.1246   0.1132   0.1092   0.1252   3.3645   1.2549   3.2926   1.2965 0.7189727E-01 1.804392 
1 1 1   28   14   49 o   3.7756   0.8680   0.1728   0.0754   0.1858   0.1034   0.1580   0.1101   3.9098   1.2041   3.6414   1.2506 0.2683377 1.736055 
1 1 1   28   14   50 o   4.0757   0.8002   0.1981   0.0676   0.1770   0.0923   0.2226   0.0992   3.8480   1.1271   4.3033   1.1361 -0.4553635 1.600316 
1 1 1   28   14   51 o   4.7278   0.6454   0.2510   0.0592   0.1581   0.0809   0.3586   0.0870   3.6677   1.0494   5.7879   0.7516 -2.120217 1.290746 
1 1 1   28   14   52 o   3.6662   0.7174   0.1570   0.0544   0.1616   0.0751   0.1520   0.0789   3.7290   0.9904   3.6033   1.0382 0.1256604 1.434844 
1 1 1   28   14   53 o   2.0393   0.6361  -0.0284   0.0541  -0.0935   0.0766   0.0363   0.0764   1.6652   0.7990   2.4135   0.9899 -0.7482644 1.272117 
1 1 1   28   14   54 o   2.3301   0.6520   0.0314   0.0482   0.0757   0.0671  -0.0157   0.0693   2.7134   0.9720   1.9468   0.8693 0.7666769 1.304020 
1 1 1   28   14   55 o   2.6858   0.6700   0.0739   0.0445   0.0656   0.0587   0.0852   0.0684   2.5483   0.9094   2.8233   0.9842 -0.2750154 1.340073 
1 1 1   28   14   56 o   4.4249   0.4509   0.2142   0.0352   0.2245   0.0426   0.1919   0.0625   4.6781   0.4557   4.1718   0.7782 0.5062609 0.9017901 
1 1 1   28   14   57 o   1.8796   0.5990  -0.0235   0.0479  -0.0137   0.0684  -0.0330   0.0672   1.9479   0.8670   1.8114   0.8267 0.1365011 1.197941 
1 1 1   28   14   58 o   2.7499   0.6358   0.0812   0.0406   0.1003   0.0595   0.0645   0.0556   2.9857   0.9119   2.5140   0.8861 0.4716997 1.271525 
1 1 1   28   15    0 o   6.5978   2.6206   0.6113   0.7302   0.6113   0.7302   0.6113   0.7302   6.5978   3.7061   6.5978   3.7061 0.000000 0.000000 
1 1 1   28   15    1 o   37.278   0.7964   13.943   0.5936   14.270   0.8504   13.632   0.8290   37.705   1.1277   36.852   1.1248 0.8522644 1.592791 
1 1 1   28   15    2 o   36.541   0.8092   13.401   0.5912   13.862   0.8433   12.955   0.8290   37.160   1.1347   35.922   1.1539 1.238628 1.618337 
1 1 1   28   15    3 o   24.815   1.0839   6.2042   0.5375   6.5091   0.7614   5.9012   0.7588   25.427   1.4971   24.203   1.5677 1.224274 2.167709 
1 1 1   28   15    4 o   63.182   0.6799   40.048   0.8492   39.924   1.3027   40.140   1.1198   63.083   1.0325   63.281   0.8848 -0.1980171 1.359789 
1 1 1   28   15    5 o   26.581   1.0311   7.1132   0.5480   6.9056   0.7758   7.3199   0.7740   26.191   1.4811   26.971   1.4350 -0.7796021 2.062265 
1 1 1   28   15    6 o   42.849   0.7238   18.416   0.6202   18.191   0.8687   18.651   0.8858   42.582   1.0200   43.117   1.0272 -0.5348930 1.447569 
1 1 1   28   15    7 o   47.051   0.7224   22.188   0.6792   21.677   0.9384   22.751   0.9844   46.484   1.0093   47.618   1.0337 -1.134144 1.444736 
1 1 1   28   15    8 o   10.083   2.3136   0.9724   0.5541   1.4395   0.8040   0.5499   0.7646   11.634   3.3017   8.5310   3.2418 3.103422 4.627175 
1 1 1   28   15    9 o   60.083   0.6793   36.165   0.8101   36.569   1.2261   35.853   1.0793   60.369   1.0155   59.797   0.9025 0.5724449 1.358574 
1 1 1   28   15   10 o   20.933   1.3318   4.4601   0.5543   4.0501   0.8007   4.8374   0.7682   19.987   2.0031   21.878   1.7555 -1.891106 2.663500 
1 1 1   28   15   11 o   13.527   2.0962   1.9541   0.5515   1.8125   0.7665   2.1061   0.7942   13.004   3.0053   14.050   2.9232 -1.045401 4.192468 
1 1 1   28   15   12 o   23.836   1.1782   5.8017   0.5475   7.4375   0.7863   4.2625   0.7627   27.162   1.4474   20.509   1.8595 6.652645 2.356417 
1 1 1   28   15   13 o   22.305   1.1907   5.0402   0.5292   5.5875   0.7535   4.5076   0.7433   23.513   1.6023   21.096   1.7618 2.417395 2.381435 
1 1 1   28   15   14 o   33.249   0.7514   11.108   0.4996   11.013   0.6981   11.207   0.7152   33.105   1.0544   33.393   1.0709 -0.2880859 1.502866 
1 1 1   28   15   15 o   7.6201   2.0202   0.4080   0.4282   0.1318   0.5825   0.7327   0.6316   6.5313   2.7119   8.7088   2.9950 -2.177467 4.040356 
1 1 1   28   15   16 o   53.923   0.5717   29.169   0.6165   29.057   0.8654   29.284   0.8785   53.819   0.8040   54.027   0.8130 -0.2083740 1.143422 
1 1 1   28   15   17 o   33.074   0.6953   10.965   0.4593   10.451   0.6300   11.549   0.6711   32.249   0.9768   33.899   0.9899 -1.649704 1.390686 
1 1 1   28   15   18 o   17.644   1.1396   3.1477   0.4015   2.9294   0.5521   3.3928   0.5850   16.994   1.6244   18.293   1.5989 -1.298733 2.279253 
1 1 1   28   15   19 o   20.060   0.9769   4.0682   0.3919   4.0300   0.5474   4.1084   0.5612   19.965   1.3709   20.155   1.3921 -0.1899052 1.953787 
1 1 1   28   15   20 o   10.247   1.8082   1.1361   0.3699   1.1889   0.5177   1.0810   0.5286   10.496   2.4987   9.9980   2.6142 0.4977436 3.616313 
1 1 1   28   15   21 o   33.037   0.6268   10.957   0.4138   10.599   0.5702   11.354   0.6014   32.470   0.8780   33.603   0.8948 -1.133125 1.253628 
1 1 1   28   15   22 o   10.228   1.7021   1.1264   0.3427   0.9960   0.4696   1.2750   0.5014   9.5873   2.4416   10.868   2.3723 -1.280750 3.404281 
1 1 1   28   15   23 o   31.800   0.6088   10.163   0.3870   9.9300   0.5358   10.418   0.5595   31.421   0.8526   32.180   0.8693 -0.7586594 1.217623 
1 1 1   28   15   24 f   53.518   0.4817   28.742   0.5152   28.414   0.7133   29.099   0.7449   53.203   0.6703   53.833   0.6918 -0.6300163 0.9633237 
1 1 1   28   15   25 o   16.569   0.9967   2.8043   0.3289   2.9116   0.4504   2.6818   0.4813   16.926   1.3305   16.213   1.4843 0.7133808 1.993309 
1 1 1   28   15   26 o   6.7305   1.7204   0.4153   0.3011   0.5176   0.4032   0.2864   0.4527   7.1400   2.3937   6.3210   2.4717 0.8189874 3.440796 
1 1 1   28   15   27 o   11.987   1.2543   1.5341   0.2869   1.7240   0.3872   1.3028   0.4273   12.966   1.4933   11.009   2.0157 1.957355 2.508620 
1 1 1   28   15   28 o   13.474   1.0066   1.8394   0.2695   1.6072   0.3597   2.1366   0.4070   12.513   1.4373   14.435   1.4097 -1.921791 2.013175 
1 1 1   28   15   29 o   19.576   0.7277   3.8856   0.2843   3.8459   0.3884   3.9314   0.4173   19.477   0.9971   19.675   1.0603 -0.1979313 1.455495 
1 1 1   28   15   30 o   5.7750   1.5529   0.2531   0.2529   0.1192   0.3463   0.4062   0.3701   5.1097   2.1034   6.4403   2.2850 -1.330666 3.105759 
1 1 1   28   15   31 o   20.086   0.6531   4.1045   0.2612   4.2582   0.3573   3.9281   0.3828   20.507   0.8711   19.666   0.9733 0.8411388 1.306198 
1 1 1   28   15   32 o   15.663   0.7734   2.5057   0.2419   2.4782   0.3320   2.5367   0.3532   15.581   1.0653   15.746   1.1214 -0.1654968 1.546728 
1 1 1   28   15   33 o   5.9034   1.4744   0.3491   0.2177   0.3852   0.2967   0.3071   0.3203   6.0718   2.0535   5.7351   2.1164 0.3367462 2.948889 
1 1 1   28   15   34 o   9.9298   1.0607   1.0271   0.2093   0.9565   0.2776   1.1202   0.3186   9.5527   1.4529   10.307   1.5458 -0.7541609 2.121378 
1 1 1   28   15   35 o   4.8599   1.3419   0.1885   0.1870   0.2083   0.2418   0.1592   0.2951   4.8499   1.8288   4.8700   1.9643 -0.2009916E-01 2.683826 
1 1 1   28   15   36 o   10.658   0.8259   1.1818   0.1758   1.1428   0.2407   1.2263   0.2573   10.477   1.1486   10.839   1.1871 -0.3613396 1.651838 
1 1 1   28   15   37 o   12.984   0.6678   1.7561   0.1699   1.8437   0.2228   1.6346   0.2625   13.419   0.8303   12.549   1.0461 0.8699265 1.335553 
1 1 1   28   15   38 o   5.3652   1.2315   0.3044   0.1569   0.1789   0.2116   0.4574   0.2336   4.4596   1.7023   6.2708   1.7800 -1.811227 2.462964 
1 1 1   28   15   39 o   11.176   0.6516   1.2974   0.1451   1.2976   0.1971   1.2972   0.2144   11.195   0.8804   11.157   0.9608 0.3833866E-01 1.303203 
1 1 1   28   15   40 o   5.6655   1.1136   0.3694   0.1352   0.2509   0.1873   0.4982   0.1953   4.7594   1.6317   6.5717   1.5160 -1.812287 2.227280 
1 1 1   28   15   41 o   6.0706   1.0318   0.4252   0.1240   0.3701   0.1697   0.4881   0.1814   5.6315   1.4855   6.5098   1.4323 -0.8782530 2.063533 
1 1 1   28   15   42 f   5.5780   1.0548   0.3711   0.1293   0.1954   0.1861   0.5353   0.1799   4.3204   1.6093   6.8356   1.3639 -2.515197 2.109507 
1 1 1   28   15   43 o   5.7272   1.0103   0.3904   0.1173   0.4854   0.1664   0.2967   0.1654   6.4806   1.3299   4.9737   1.5213 1.506945 2.020631 
1 1 1   28   15   44 o   5.0689   1.0518   0.3151   0.1139   0.2801   0.1580   0.3528   0.1642   4.7831   1.4919   5.3547   1.4832 -0.5715652 2.103666 
1 1 1   28   15   45 o   6.3502   0.8887   0.4788   0.1088   0.4963   0.1521   0.4605   0.1557   6.5056   1.2138   6.1948   1.2983 0.3108625 1.777373 
1 1 1   28   15   46 o   4.2689   0.9778   0.2309   0.0950   0.2417   0.1394   0.2215   0.1298   4.3441   1.4075   4.1936   1.3577 0.1505384 1.955641 
1 1 1   28   15   47 f   3.2246   0.8791   0.0939   0.0828   0.0341   0.1114   0.1676   0.1238   2.7161   1.1595   3.7331   1.3217 -1.017044 1.758172 
1 1 1   28   15   48 o   5.3056   0.7744   0.3255   0.0782   0.2999   0.1005   0.3648   0.1244   5.0900   1.0229   5.5211   1.1629 -0.4311061 1.548817 
1 1 1   28   15   49 o   2.3663   0.7350  -0.0099   0.0685  -0.0564   0.0942   0.0423   0.0999   2.0597   0.9555   2.6729   1.1172 -0.6132395 1.470060 
1 1 1   28   15   50 o   3.6983   0.7695   0.1615   0.0607   0.1549   0.0841   0.1687   0.0876   3.6261   1.0802   3.7704   1.0962 -0.1442571 1.539020 
1 1 1   28   15   51 o   2.1194   0.6672  -0.0166   0.0579   0.0106   0.0810  -0.0451   0.0829   2.2707   0.9793   1.9680   0.9065 0.3026706 1.334466 
1 1 1   28   15   52 o   7.6215   0.2873   0.5936   0.0433   0.5986   0.0574   0.5871   0.0661   7.6700   0.3741   7.5731   0.4361 0.9696579E-01 0.5745997 
1 1 1   28   15   53 o   3.1933   0.6857   0.1162   0.0486   0.0893   0.0694   0.1420   0.0680   2.8742   0.9923   3.5123   0.9466 -0.6381257 1.371436 
1 1 1   28   15   54 o   2.0871   0.6285   0.0094   0.0467  -0.0115   0.0674   0.0287   0.0649   1.9480   0.8642   2.2261   0.9127 -0.2781200 1.256925 
1 1 1   28   15   55 o   2.9617   0.5992   0.0955   0.0382   0.0666   0.0515   0.1307   0.0569   2.5185   0.8555   3.4049   0.8393 -0.8864784 1.198467 
1 1 1   28   15   56 o   2.2737   0.6567   0.0305   0.0477   0.0144   0.0683   0.0459   0.0666   2.1464   0.9116   2.4010   0.9454 -0.2545640 1.313355 
1 1 1   28   15   57 o   2.7894   0.6497   0.0849   0.0421   0.0930   0.0596   0.0769   0.0594   2.8905   0.9187   2.6883   0.9188 0.2022376 1.299340 
1 1 1   28   16    0 o   5.6205   2.3834   0.3613   0.6634   0.3613   0.6634   0.3613   0.6634   5.6205   3.3706   5.6205   3.3706 0.000000 0.000000 
1 1 1   28   16    1 o   44.083   0.6535   19.499   0.5761   19.530   0.8219   19.468   0.8077   44.117   0.9315   44.049   0.9168 0.6745148E-01 1.306977 
1 1 1   28   16    2 o   26.938   0.9403   7.3085   0.5063   7.2945   0.7267   7.3218   0.7059   26.910   1.3502   26.966   1.3089 -0.5635834E-01 1.880522 
1 1 1   28   16    3 o   48.919   0.6460   23.989   0.6308   24.364   0.9238   23.662   0.8635   49.272   0.9374   48.565   0.8890 0.7064438 1.291924 
1 1 1   28   16    4 o   18.283   1.2903   3.3919   0.4713   3.5761   0.6658   3.2068   0.6672   18.789   1.7717   17.778   1.8763 1.010620 2.580599 
1 1 1   28   16    5 o   7.5981   2.0712   0.3395   0.4708  -0.0825   0.6852   0.7169   0.6480   6.4920   2.8249   8.7041   3.0298 -2.212133 4.142412 
1 1 1   28   16    6 o   31.489   0.8142   9.9700   0.5126   9.8430   0.7153   10.104   0.7350   31.284   1.1433   31.694   1.1596 -0.4096241 1.628421 
1 1 1   28   16    7 o   24.192   1.0075   5.9011   0.4867   5.8239   0.6684   5.9882   0.7102   24.028   1.3908   24.355   1.4580 -0.3262691 2.015004 
1 1 1   28   16    8 o   38.186   0.7666   14.597   0.5818   14.116   0.7755   15.217   0.8802   37.479   1.0345   38.893   1.1315 -1.414204 1.533138 
1 1 1   28   16    9 o   11.439   1.9579   1.4202   0.4445   1.5958   0.6085   1.2191   0.6510   12.224   2.5701   10.654   2.9542 1.570148 3.915708 
1 1 1   28   16   10 o   31.203   0.8116   9.7982   0.5061   9.3199   0.7109   10.290   0.7208   30.427   1.1682   31.978   1.1270 -1.551443 1.623204 
1 1 1   28   16   11 o   21.893   1.0875   4.8360   0.4752   4.4249   0.6542   5.2952   0.6913   20.907   1.5646   22.880   1.5108 -1.973185 2.174919 
1 1 1   28   16   12 o   17.625   1.2431   3.1747   0.4350   3.5629   0.6104   2.7739   0.6202   18.747   1.6279   16.504   1.8790 2.242619 2.486140 
1 1 1   28   16   13 o   25.387   0.8945   6.4423   0.4518   5.9476   0.6023   7.0786   0.6831   24.287   1.2399   26.487   1.2895 -2.199799 1.788936 
1 1 1   28   16   14 o   37.872   0.6957   14.425   0.5265   13.720   0.7414   15.142   0.7479   36.934   1.0036   38.810   0.9636 -1.876373 1.391309 
1 1 1   28   16   15 o   10.583   1.9622   1.2149   0.4241   1.0041   0.6014   1.4234   0.5981   9.6928   2.8882   11.472   2.6569 -1.779592 3.924428 
1 1 1   28   16   16 o   31.465   0.7422   9.9441   0.4653   8.7812   0.6414   11.236   0.6760   29.520   1.0864   33.409   1.0117 -3.888960 1.484495 
1 1 1   28   16   17 o   8.9699   1.8603   0.8516   0.3589   0.6779   0.4960   1.0424   0.5200   8.1347   2.6552   9.8051   2.6062 -1.670478 3.720546 
1 1 1   28   16   18 o   45.289   0.5295   20.561   0.4791   19.874   0.6592   21.332   0.6976   44.490   0.7408   46.089   0.7568 -1.599430 1.059049 
1 1 1   28   16   19 f   22.095   0.8249   4.9520   0.3631   5.2213   0.5012   4.6545   0.5268   22.742   1.1019   21.448   1.2280 1.294100 1.649896 
1 1 1   28   16   20 o   12.739   1.3475   1.7387   0.3234   2.1433   0.4470   1.2945   0.4684   14.498   1.5418   10.981   2.2104 3.517478 2.694957 
1 1 1   28   16   21 o   10.794   1.4755   1.2219   0.3117   1.0467   0.4246   1.4268   0.4591   9.8393   2.2115   11.750   1.9538 -1.910172 2.950941 
1 1 1   28   16   22 o   8.2789   1.7350   0.7330   0.3227   1.0001   0.4452   0.4375   0.4683   9.5729   2.3415   6.9849   2.5610 2.588062 3.470024 
1 1 1   28   16   23 o   30.649   0.5855   9.4688   0.3582   9.6256   0.4940   9.2951   0.5202   30.924   0.7987   30.374   0.8563 0.5502968 1.171005 
1 1 1   28   16   24 o   10.332   1.5055   1.1649   0.3009   1.3009   0.4208   1.0227   0.4304   11.010   1.9832   9.6541   2.2657 1.356358 3.011057 
1 1 1   28   16   25 o   18.425   0.8081   3.4496   0.2975   3.4150   0.4118   3.4873   0.4304   18.334   1.1229   18.517   1.1623 -0.1826954 1.616145 
1 1 1   28   16   26 o   6.8368   1.6627   0.4495   0.2762   0.3125   0.3646   0.6339   0.4230   6.0131   2.2502   7.6606   2.4483 -1.647473 3.325309 
1 1 1   28   16   27 o   13.250   1.0357   1.7941   0.2727   1.6709   0.3620   1.9560   0.4149   12.741   1.4205   13.760   1.5076 -1.019171 2.071342 
1 1 1   28   16   28 o   5.3338   1.5170   0.1742   0.2479   0.1914   0.3420   0.1552   0.3600   5.3613   2.1330   5.3063   2.1578 0.5503702E-01 3.034070 
1 1 1   28   16   29 o   17.863   0.6892   3.2628   0.2441   3.4121   0.3291   3.0802   0.3639   18.343   0.8970   17.384   1.0466 0.9587688 1.378414 
1 1 1   28   16   30 o   6.0504   1.4835   0.3665   0.2222   0.4691   0.3151   0.2649   0.3134   6.5828   2.1141   5.5180   2.0816 1.064804 2.966949 
1 1 1   28   16   31 o   12.356   0.8271   1.5656   0.2033   1.5245   0.2724   1.6173   0.3055   12.189   1.1174   12.523   1.2198 -0.3346024 1.654181 
1 1 1   28   16   32 o   7.9938   1.3083   0.7031   0.2072   0.9347   0.3096   0.5154   0.2787   9.2137   1.7435   6.7739   1.9511 2.439834 2.616644 
1 1 1   28   16   33 o   8.0870   1.1633   0.7275   0.1830   0.8015   0.2441   0.6326   0.2765   8.7143   1.4005   7.4597   1.8579 1.254657 2.326649 
1 1 1   28   16   34 o   9.4232   0.8961   0.9352   0.1684   0.9687   0.2327   0.8984   0.2440   9.6211   1.2096   9.2253   1.3224 0.3958483 1.792157 
1 1 1   28   16   35 o   11.815   0.6878   1.4439   0.1622   1.4715   0.2242   1.4137   0.2350   11.946   0.9385   11.683   1.0057 0.2631741 1.375590 
1 1 1   28   16   36 o   7.6987   0.9830   0.6475   0.1475   0.6541   0.2004   0.6398   0.2178   7.8336   1.2793   7.5637   1.4928 0.2698994 1.965985 
1 1 1   28   16   37 o   4.6465   1.1686   0.2241   0.1398   0.2913   0.1899   0.1448   0.2065   5.0821   1.6424   4.2110   1.6629 0.8711290 2.337228 
1 1 1   28   16   38 o   5.0230   1.1573   0.2749   0.1343   0.2000   0.1764   0.3779   0.2069   4.3858   1.5755   5.6602   1.6956 -1.274375 2.314584 
1 1 1   28   16   39 o   9.7255   0.6441   0.9941   0.1246   1.0357   0.1704   0.9464   0.1827   9.9712   0.8545   9.4799   0.9638 0.4912863 1.288104 
1 1 1   28   16   40 o   3.8443   1.0474   0.1305   0.1167   0.1873   0.1603   0.0664   0.1702   4.1903   1.5022   3.4982   1.4599 0.6920936 2.094752 
1 1 1   28   16   41 o   3.3450   0.9398   0.0301   0.1099   0.1965   0.1499  -0.1638   0.1618   4.1987   1.4575   2.4913   1.1869 1.707423 1.879611 
1 1 1   28   16   42 o   2.8383   0.8897  -0.0131   0.1012   0.0195   0.1382  -0.0508   0.1486   2.9515   1.2763   2.7252   1.2399 0.2263517 1.779412 
1 1 1   28   16   43 o   7.1370   0.6423   0.5491   0.0915   0.5300   0.1246   0.5714   0.1348   7.0146   0.8881   7.2594   0.9282 -0.2447772 1.284609 
1 1 1   28   16   44 o   3.2740   0.9159   0.0648   0.0959  -0.0410   0.1276   0.2023   0.1455   2.5013   1.1410   4.0466   1.4330 -1.545272 1.831710 
1 1 1   28   16   45 o   2.8223   0.8677   0.0256   0.0921   0.0500   0.1284  -0.0002   0.1322   2.9376   1.2490   2.7070   1.2049 0.2306328 1.735466 
1 1 1   28   16   46 o   2.5622   0.8032  -0.0495   0.0882  -0.1695   0.1217   0.0835   0.1282   1.9866   0.9657   3.1377   1.2837 -1.151130 1.606339 
1 1 1   28   16   47 o   7.0560   0.5709   0.5375   0.0804   0.5249   0.1099   0.5520   0.1179   6.9799   0.7874   7.1321   0.8268 -0.1521740 1.141769 
1 1 1   28   16   48 o   5.7447   0.6524   0.3649   0.0703   0.3549   0.0882   0.3824   0.1167   5.7501   0.7666   5.7392   1.0559 0.1089668E-01 1.304825 
1 1 1   28   16   49 o   2.7544   0.7705   0.0628   0.0629   0.0463   0.0843   0.0835   0.0944   2.5671   1.0442   2.9418   1.1332 -0.3747046 1.540967 
1 1 1   28   16   50 o   1.7466   0.5939  -0.1113   0.0601  -0.1497   0.0816  -0.0657   0.0888   1.5448   0.7605   1.9484   0.9124 -0.4035757 1.187776 
1 1 1   28   16   51 o   2.5370   0.6897   0.0477   0.0536   0.0967   0.0718  -0.0136   0.0804   2.9657   1.0105   2.1083   0.9390 0.8574219 1.379481 
1 1 1   28   16   52 o   2.2724   0.6819   0.0164   0.0545   0.0367   0.0750  -0.0063   0.0794   2.4027   0.9825   2.1422   0.9459 0.2605281 1.363818 
1 1 1   28   16   53 o   2.1917   0.6545   0.0117   0.0500  -0.0159   0.0680   0.0443   0.0739   1.9278   0.8610   2.4555   0.9859 -0.5276759 1.308934 
1 1 1   28   16   54 o   2.7566   0.6250   0.0837   0.0391   0.0912   0.0524   0.0742   0.0589   2.8601   0.8521   2.6530   0.9146 0.2071769 1.250088 
1 1 1   28   16   55 o   4.5915   0.3098   0.1984   0.0244   0.1835   0.0276   0.2512   0.0520   4.2564   0.3240   4.9265   0.5281 -0.6701431 0.6196074 
1 1 1   28   17    0 o   6.5056   2.4097   0.6407   0.5771   0.6407   0.5771   0.6407   0.5771   6.5056   3.4078   6.5056   3.4078 0.000000 0.000000 
1 1 1   28   17    1 o   18.109   1.1703   3.3283   0.4236   3.2903   0.6071   3.3644   0.5914   18.003   1.6860   18.215   1.6234 -0.2116642 2.340513 
1 1 1   28   17    2 o   44.362   0.6155   19.780   0.5442   19.507   0.8001   20.015   0.7425   44.069   0.9077   44.655   0.8314 -0.5862083 1.230912 
1 1 1   28   17    3 o   15.073   1.3610   2.3171   0.4100   2.4437   0.5846   2.1945   0.5751   15.484   1.8878   14.662   1.9610 0.8217344 2.722016 
1 1 1   28   17    4 o   35.099   0.6756   12.357   0.4738   11.738   0.6540   13.041   0.6872   34.176   0.9569   36.022   0.9539 -1.846329 1.351109 
1 1 1   28   17    5 o   29.612   0.7723   8.8268   0.4574   8.8619   0.6471   8.7918   0.6465   29.671   1.0905   29.553   1.0937 0.1180363 1.544515 
1 1 1   28   17    6 f   6.2349   1.8635   0.0303   0.4094   0.2496   0.5593  -0.2230   0.6010   6.7535   2.7124   5.7163   2.5562 1.037147 3.727052 
1 1 1   28   17    7 o   24.034   0.8706   5.8227   0.4182   5.6843   0.5799   5.9727   0.6038   23.738   1.2214   24.330   1.2409 -0.5913868 1.741138 
1 1 1   28   17    8 o   8.2039   1.8877   0.5645   0.4049  -0.0159   0.5671   1.1686   0.5785   6.0197   2.5938   10.388   2.7434 -4.368284 3.775441 
1 1 1   28   17    9 o   22.686   0.9625   5.1815   0.4303   5.0646   0.5597   5.3504   0.6729   22.395   1.2496   22.977   1.4642 -0.5818176 1.924966 
1 1 1   28   17   10 o   33.701   0.6570   11.411   0.4426   11.058   0.6149   11.790   0.6377   33.161   0.9272   34.240   0.9312 -1.078903 1.314039 
1 1 1   28   17   11 o   18.001   1.0644   3.2998   0.3820   3.4552   0.5282   3.1294   0.5531   18.460   1.4308   17.542   1.5764 0.9175682 2.128891 
1 1 1   28   17   12 o   27.152   0.7338   7.4122   0.3980   6.9995   0.5487   7.8705   0.5782   26.355   1.0410   27.948   1.0345 -1.592987 1.467548 
1 1 1   28   17   13 o   12.875   1.4833   1.7331   0.3734   1.8732   0.5352   1.6003   0.5211   13.491   1.9836   12.259   2.2058 1.231780 2.966532 
1 1 1   28   17   14 o   20.961   0.9075   4.4484   0.3803   4.3225   0.5334   4.5787   0.5425   20.658   1.2911   21.264   1.2756 -0.6065884 1.814933 
1 1 1   28   17   15 o   7.6732   1.8673   0.5669   0.3526   0.7474   0.5025   0.3919   0.4948   8.4186   2.6664   6.9278   2.6150 1.490863 3.734674 
1 1 1   28   17   16 o   20.576   0.8929   4.2894   0.3673   4.2392   0.5117   4.3428   0.5276   20.455   1.2508   20.698   1.2746 -0.2432175 1.785813 
1 1 1   28   17   17 o   35.239   0.6094   12.503   0.4293   12.247   0.6097   12.754   0.6047   34.878   0.8740   35.600   0.8493 -0.7214127 1.218719 
1 1 1   28   17   18 o   22.836   0.8146   5.2784   0.3714   5.3032   0.5427   5.2566   0.5092   22.878   1.1862   22.794   1.1170 0.8395958E-01 1.629300 
1 1 1   28   17   19 o   5.7595   1.7218  -0.0735   0.3755  -0.5879   0.5551   0.3605   0.5099   4.7021   2.2205   6.8169   2.6319 -2.114739 3.443525 
1 1 1   28   17   20 o   15.052   1.1002   2.3257   0.3305   2.1357   0.4625   2.5241   0.4726   14.411   1.6047   15.693   1.5057 -1.281598 2.200449 
1 1 1   28   17   21 o   4.9368   1.5435  -0.1436   0.3097   0.0901   0.4329  -0.3885   0.4431   5.5159   2.3168   4.3578   2.0401 1.158153 3.087006 
1 1 1   28   17   22 o   20.472   0.8044   4.2787   0.3271   4.4298   0.4426   4.0968   0.4856   20.895   1.0590   20.050   1.2111 0.8451405 1.608783 
1 1 1   28   17   23 o   10.432   1.4324   1.1712   0.2872   1.0276   0.3853   1.3507   0.4308   9.6945   2.0503   11.170   2.0010 -1.475738 2.864879 
1 1 1   28   17   24 o   47.597   0.4831   22.814   0.4594   22.901   0.6352   22.718   0.6651   47.700   0.6658   47.493   0.7002 0.2073708 0.9662668 
1 1 1   28   17   25 o   19.702   0.7228   3.9755   0.2825   4.2760   0.3860   3.6288   0.4146   20.535   0.9398   18.870   1.0985 1.665598 1.445668 
1 1 1   28   17   26 o   7.4884   1.4908   0.6241   0.2327   0.6522   0.3161   0.5908   0.3436   7.6663   2.0295   7.3105   2.1843 0.3557768 2.981607 
1 1 1   28   17   27 o   7.6228   1.4018   0.6534   0.2168   0.7316   0.2918   0.5571   0.3238   8.1532   1.8340   7.0924   2.1206 1.060743 2.803662 
1 1 1   28   17   28 o   6.8231   1.4054   0.5121   0.2034   0.4529   0.2772   0.5813   0.2995   6.4319   1.9698   7.2142   2.0050 -0.7822828 2.810726 
1 1 1   28   17   29 o   8.7418   1.1441   0.8141   0.1953   0.7213   0.2634   0.9275   0.2911   8.1062   1.6811   9.3775   1.5523 -1.271318 2.288127 
1 1 1   28   17   30 o   16.736   0.5828   2.8509   0.1948   2.6551   0.2731   3.0537   0.2780   16.144   0.8459   17.329   0.8020 -1.185408 1.165663 
1 1 1   28   17   31 o   4.7514   1.3343   0.1461   0.2012  -0.0655   0.3166   0.2896   0.2607   4.1607   1.8581   5.3422   1.9154 -1.181492 2.668543 
1 1 1   28   17   32 o   15.009   0.5574   2.3006   0.1667   2.3169   0.2266   2.2814   0.2461   15.081   0.7513   14.938   0.8237 0.1434212 1.114891 
1 1 1   28   17   33 o   5.6660   1.2519   0.3631   0.1566   0.3695   0.2074   0.3546   0.2390   5.7111   1.6947   5.6210   1.8430 0.9008121E-01 2.503735 
1 1 1   28   17   34 o   6.4535   1.1051   0.5036   0.1520   0.6718   0.1960   0.2498   0.2408   7.9485   1.2332   4.9585   1.8341 2.990006 2.210161 
1 1 1   28   17   35 o   8.1276   0.8789   0.7095   0.1426   0.7467   0.1995   0.6708   0.2038   8.3675   1.1919   7.8877   1.2921 0.4797659 1.757898 
1 1 1   28   17   36 o   11.656   0.5753   1.4189   0.1326   1.5381   0.1802   1.2780   0.1959   12.230   0.7368   11.082   0.8838 1.148412 1.150693 
1 1 1   28   17   37 o   11.115   0.5689   1.2859   0.1257   1.3338   0.1712   1.2298   0.1853   11.365   0.7532   10.864   0.8527 0.5004587 1.137716 
1 1 1   28   17   38 o   18.181   0.3551   3.3730   0.1268   3.4414   0.1653   3.2754   0.1975   18.435   0.4483   17.927   0.5509 0.5075207 0.7102143 
1 1 1   28   17   39 f   13.581   0.4052   1.8946   0.1089   1.9485   0.1454   1.8258   0.1645   13.826   0.5259   13.336   0.6166 0.4896145 0.8104023 
1 1 1   28   17   40 o   6.6451   0.7809   0.4940   0.1003   0.5339   0.1372   0.4481   0.1471   7.0404   0.9743   6.2499   1.2206 0.7905726 1.561758 
1 1 1   28   17   41 o   3.2532   0.9345   0.0837   0.0950   0.0925   0.1297   0.0736   0.1394   3.2822   1.3110   3.2241   1.3320 0.5808425E-01 1.868949 
1 1 1   28   17   42 o   6.3595   0.7368   0.4716   0.0880   0.5780   0.1203   0.3494   0.1290   7.3279   0.8209   5.3910   1.2239 1.936858 1.473698 
1 1 1   28   17   43 o   7.1009   0.5984   0.5617   0.0825   0.6544   0.1118   0.4507   0.1223   7.8452   0.7124   6.3565   0.9617 1.488618 1.196878 
1 1 1   28   17   44 o   10.118   0.3766   1.0710   0.0753   1.1836   0.1031   0.9422   0.1103   10.726   0.4808   9.5094   0.5799 1.216262 0.7532860 
1 1 1   28   17   45 o   3.7037   0.8550   0.1648   0.0730   0.1515   0.1052   0.1772   0.1014   3.5794   1.2229   3.8281   1.1952 -0.2486756 1.709980 
1 1 1   28   17   46 o   4.0278   0.8225   0.1969   0.0706   0.1685   0.1021   0.2228   0.0976   3.7416   1.2037   4.3140   1.1212 -0.5723565 1.645033 
1 1 1   28   17   47 o   2.8102   0.7791   0.0666   0.0652   0.1009   0.0920   0.0320   0.0924   3.0842   1.1345   2.5362   1.0682 0.5480156 1.558221 
1 1 1   28   17   48 o   2.6491   0.7734   0.0399   0.0662   0.0116   0.0868   0.0792   0.1024   2.3417   1.0120   2.9565   1.1698 -0.6148407 1.546761 
1 1 1   28   17   49 o   5.3757   0.5523   0.3190   0.0564   0.3847   0.0787   0.2493   0.0810   6.0450   0.6507   4.7064   0.8926 1.338588 1.104633 
1 1 1   28   17   50 o   2.2820   0.6384   0.0038   0.0514   0.0939   0.0716  -0.0919   0.0739   2.9337   1.0087   1.6303   0.7829 1.303425 1.276868 
1 1 1   28   17   51 f   3.6739   0.6546   0.1557   0.0483   0.1723   0.0664   0.1370   0.0703   3.9043   0.8721   3.4434   0.9765 0.4608681 1.309240 
1 1 1   28   17   52 o   2.9646   0.6707   0.0986   0.0453   0.1105   0.0612   0.0842   0.0674   3.1215   0.9192   2.8078   0.9769 0.3136868 1.341316 
1 1 1   28   17   53 o   2.4289   0.6449   0.0542   0.0424   0.0553   0.0580   0.0530   0.0621   2.4247   0.8996   2.4331   0.9243 -0.8350134E-02 1.289853 
1 1 1   28   17   54 o   1.7821   0.5607  -0.0184   0.0417   0.0101   0.0555  -0.0554   0.0631   1.9401   0.8227   1.6241   0.7621 0.3160614 1.121436 
1 1 1   28   18    0 o   8.7870   2.2365   1.0464   0.5076   1.0464   0.5076   1.0464   0.5076   8.7870   3.1629   8.7870   3.1629 0.000000 0.000000 
1 1 1   28   18    1 o   16.011   1.1540   2.6172   0.3687   2.8189   0.5221   2.4165   0.5208   16.639   1.5689   15.383   1.6928 1.255706 2.308038 
1 1 1   28   18    2 o   10.926   1.6624   1.2999   0.3635   0.8070   0.5198   1.7715   0.5085   8.7236   2.7027   13.129   1.9365 -4.404933 3.324835 
1 1 1   28   18    3 o   27.826   0.7074   7.8009   0.3937   7.8080   0.5545   7.7937   0.5590   27.840   0.9960   27.812   1.0049 0.2736092E-01 1.414852 
1 1 1   28   18    4 o   6.7714   1.8056   0.2695   0.3622  -0.1239   0.5085   0.6745   0.5160   5.4042   2.3890   8.1387   2.7081 -2.734525 3.611238 
1 1 1   28   18    5 o   21.772   0.9048   4.8158   0.3920   4.9972   0.5351   4.6056   0.5761   22.231   1.2034   21.312   1.3516 0.9192371 1.809664 
1 1 1   28   18    6 o   36.441   0.6170   13.369   0.4493   12.960   0.6417   13.763   0.6293   35.889   0.8940   36.994   0.8506 -1.105209 1.233974 
1 1 1   28   18    7 o   21.376   0.8726   4.6153   0.3727   4.3597   0.5144   4.8976   0.5406   20.754   1.2394   21.999   1.2287 -1.245230 1.745213 
1 1 1   28   18    8 o   5.7485   1.7366   0.0268   0.3541   0.0259   0.5021   0.0277   0.4993   5.7534   2.4588   5.7437   2.4532 0.9715080E-02 3.473276 
1 1 1   28   18    9 o   8.7239   1.8723   0.8077   0.3533   0.7314   0.4720   0.9049   0.5329   8.3022   2.5761   9.1456   2.7176 -0.8433352 3.744534 
1 1 1   28   18   10 o   13.890   1.2069   1.9754   0.3349   1.9387   0.4618   2.0162   0.4865   13.759   1.6780   14.020   1.7352 -0.2610178 2.413825 
1 1 1   28   18   11 o   18.459   0.9089   3.4381   0.3343   3.0507   0.4560   3.8883   0.4915   17.334   1.3152   19.583   1.2549 -2.248739 1.817869 
1 1 1   28   18   12 o   18.596   0.9143   3.5073   0.3399   3.3588   0.4726   3.6663   0.4891   18.187   1.2992   19.004   1.2868 -0.8171101 1.828596 
1 1 1   28   18   13 o   15.378   1.0792   2.4223   0.3307   2.6629   0.4685   2.1834   0.4668   16.157   1.4499   14.599   1.5988 1.557734 2.158334 
1 1 1   28   18   14 o   6.1064   1.6997   0.2404   0.3089   0.3659   0.4330   0.1102   0.4408   6.5587   2.4525   5.6541   2.3541 0.9046674 3.399480 
1 1 1   28   18   15 o   20.618   0.7744   4.3047   0.3192   4.1519   0.4481   4.4621   0.4548   20.244   1.1069   20.992   1.0834 -0.7483521 1.548814 
1 1 1   28   18   16 o   7.5650   1.6834   0.4863   0.3391  -0.0984   0.4763   1.0875   0.4830   5.2254   2.3107   9.9046   2.4487 -4.679159 3.366850 
1 1 1   28   18   17 o   11.206   1.6559   1.3837   0.3592   1.4130   0.5047   1.3536   0.5113   11.346   2.3045   11.067   2.3785 0.2793198 3.311776 
1 1 1   28   18   18 f   14.389   1.1966   2.1453   0.3441   2.0595   0.4767   2.2386   0.4973   14.089   1.6916   14.689   1.6928 -0.5997620 2.393175 
1 1 1   28   18   19 o   12.507   1.3086   1.6322   0.3267   1.5471   0.4452   1.7315   0.4808   12.161   1.8304   12.853   1.8706 -0.6918211 2.617101 
1 1 1   28   18   20 o   23.756   0.7850   5.7545   0.3722   5.9934   0.5181   5.4998   0.5351   24.283   1.0668   23.230   1.1518 1.052486 1.569953 
1 1 1   28   18   21 o   12.333   1.3141   1.6050   0.3230   1.6561   0.4440   1.5476   0.4708   12.572   1.7658   12.094   1.9466 0.4780674 2.628198 
1 1 1   28   18   22 o   14.044   1.0112   2.0389   0.2823   2.3354   0.4062   1.7618   0.3927   15.057   1.3490   13.031   1.5068 2.026363 2.022454 
1 1 1   28   18   23 o   8.6313   1.4739   0.8404   0.2512   0.7470   0.3785   0.9140   0.3359   8.1419   2.2508   9.1206   1.9035 -0.9787111 2.947732 
1 1 1   28   18   24 o   16.240   0.6977   2.6785   0.2259   2.5937   0.3054   2.7808   0.3355   15.966   0.9565   16.513   1.0160 -0.5475111 1.395401 
1 1 1   28   18   25 o   26.480   0.4521   7.0759   0.2392   7.2051   0.3326   6.9376   0.3441   26.736   0.6221   26.224   0.6561 0.5126896 0.9041104 
1 1 1   28   18   26 o   4.6729   1.3361   0.1210   0.1955   0.0446   0.2701   0.2050   0.2832   4.2853   1.8163   5.0605   1.9599 -0.7751822 2.672118 
1 1 1   28   18   27 o   6.6672   1.3453   0.4995   0.1880   0.4747   0.2581   0.5275   0.2745   6.5040   1.8786   6.8305   1.9262 -0.3264980 2.690635 
1 1 1   28   18   28 o   4.2061   1.2560   0.0578   0.1812   0.0458   0.2486   0.0714   0.2647   4.1011   1.7407   4.3110   1.8111 -0.2098594 2.511992 
1 1 1   28   18   29 o   8.8733   0.9560   0.8332   0.1693   0.8265   0.2316   0.8408   0.2480   8.8510   1.3085   8.8955   1.3941 -0.4453850E-01 1.911966 
1 1 1   28   18   30 o   8.1499   1.1691   0.7433   0.1816   0.7766   0.2846   0.7205   0.2358   8.2370   1.7784   8.0629   1.5181 0.1741247 2.338210 
1 1 1   28   18   31 o   5.3171   1.2340   0.3133   0.1511   0.2892   0.2050   0.3421   0.2237   5.1290   1.7069   5.5051   1.7826 -0.3760624 2.467984 
1 1 1   28   18   32 o   4.2302   1.1686   0.1459   0.1448   0.2011   0.2024   0.0879   0.2074   4.5262   1.6799   3.9342   1.6248 0.5919991 2.337155 
1 1 1   28   18   33 o   7.9352   0.9801   0.7271   0.1445   0.8318   0.1868   0.5714   0.2279   8.8834   1.0515   6.9869   1.6544 1.896481 1.960273 
1 1 1   28   18   34 o   10.511   0.6330   1.1508   0.1329   1.1236   0.1821   1.1819   0.1943   10.387   0.8767   10.635   0.9134 -0.2480288 1.266013 
1 1 1   28   18   35 o   3.3168   1.0135   0.0207   0.1232   0.0352   0.1700   0.0047   0.1787   3.3526   1.4316   3.2809   1.4350 0.7170439E-01 2.027002 
1 1 1   28   18   36 o   4.2843   0.9941   0.1701   0.1185   0.3638   0.1637  -0.0430   0.1717   5.5615   1.4553   3.0070   1.3546 2.554451 1.988174 
1 1 1   28   18   37 o   3.8031   1.0275   0.1329   0.1105   0.0815   0.1517   0.1909   0.1614   3.4261   1.3982   4.1801   1.5061 -0.7540083 2.055100 
1 1 1   28   18   38 o   11.315   0.4458   1.3301   0.1002   1.4264   0.1377   1.2217   0.1461   11.778   0.5844   10.851   0.6733 0.9266386 0.8915443 
1 1 1   28   18   39 o   4.5557   0.9720   0.2467   0.0971   0.1865   0.1299   0.3229   0.1461   3.9873   1.3587   5.1241   1.3904 -1.136802 1.944055 
1 1 1   28   18   40 o   10.033   0.4387   1.0488   0.0876   1.0339   0.1176   1.0673   0.1312   9.9738   0.5893   10.092   0.6500 -0.1185484 0.8774272 
1 1 1   28   18   41 o   2.8158   0.8452   0.0310   0.0847  -0.0252   0.1162   0.0946   0.1236   2.4454   1.1074   3.1862   1.2771 -0.7407448 1.690366 
1 1 1   28   18   42 o   9.0412   0.4253   0.8616   0.0758   0.9083   0.1011   0.8015   0.1147   9.3619   0.5397   8.7204   0.6575 0.6415777 0.8506691 
1 1 1   28   18   43 f   5.9186   0.5961   0.3833   0.0701   0.4144   0.0969   0.3493   0.1015   6.2057   0.7805   5.6315   0.9012 0.5742269 1.192213 
1 1 1   28   18   44 o   4.1167   0.7889   0.2031   0.0674   0.2401   0.0952   0.1658   0.0955   4.5118   1.0701   3.7216   1.1594 0.7902424 1.577794 
1 1 1   28   18   45 o   2.9609   0.7961   0.0843   0.0656   0.1118   0.0960   0.0602   0.0898   3.1982   1.1608   2.7237   1.0899 0.4745007 1.592261 
1 1 1   28   18   46 o   2.0891   0.6696  -0.0300   0.0609  -0.0458   0.0875  -0.0151   0.0847   2.0249   0.9322   2.1533   0.9615 -0.1284165 1.339199 
1 1 1   28   18   47 o   3.7101   0.7058   0.1610   0.0540   0.1831   0.0748   0.1370   0.0780   3.9901   0.9500   3.4301   1.0441 0.5600584 1.411557 
1 1 1   28   18   48 o   2.8115   0.7261   0.0737   0.0586   0.1274   0.0764  -0.0027   0.0912   3.3204   1.0380   2.3026   1.0156 1.017821 1.452189 
1 1 1   28   18   49 o   3.4612   0.6984   0.1376   0.0500   0.1336   0.0643   0.1435   0.0795   3.4176   0.9198   3.5047   1.0513 -0.8711147E-01 1.396879 
1 1 1   28   18   50 o   4.4194   0.5427   0.2171   0.0456   0.2808   0.0643   0.1527   0.0647   5.1757   0.6212   3.6630   0.8901 1.512697 1.085420 
1 1 1   28   18   51 o   1.9201   0.5988  -0.0073   0.0449  -0.0218   0.0686   0.0035   0.0593   1.8990   0.8559   1.9411   0.8376 -0.4202783E-01 1.197523 
1 1 1   28   18   52 o   2.0961   0.5854   0.0248   0.0382   0.0575   0.0540  -0.0079   0.0541   2.4197   0.8715   1.7725   0.7819 0.6471823 1.170820 
1 1 1   28   19    0 o   24.833   0.6904   6.2231   0.4833   6.2231   0.4833   6.2231   0.4833   24.833   0.9764   24.833   0.9764 0.000000 0.000000 
1 1 1   28   19    1 o   21.203   0.7975   4.5384   0.3377   4.9055   0.4909   4.2089   0.4652   22.018   1.1149   20.389   1.1407 1.628620 1.595043 
1 1 1   28   19    2 o   7.4538   1.7719   0.5589   0.3156   0.4345   0.4479   0.6817   0.4449   6.9028   2.5071   8.0048   2.5046 -1.101992 3.543804 
1 1 1   28   19    3 o   21.811   0.7538   4.8088   0.3288   4.7582   0.4608   4.8612   0.4693   21.695   1.0620   21.926   1.0701 -0.2316017 1.507651 
1 1 1   28   19    4 o   8.3787   1.8021   0.7578   0.3312   0.8590   0.4591   0.6479   0.4783   8.8634   2.4885   7.8939   2.6073 0.9695196 3.604241 
1 1 1   28   19    5 o   12.033   1.3963   1.5302   0.3233   1.2143   0.4489   1.8706   0.4659   10.590   2.1933   13.477   1.7285 -2.886717 2.792565 
1 1 1   28   19    6 o   17.908   0.9144   3.2604   0.3265   2.9318   0.4550   3.6094   0.4688   16.967   1.3408   18.849   1.2436 -1.882765 1.828744 
1 1 1   28   19    7 o   22.693   0.7716   5.2224   0.3497   5.0162   0.5019   5.4169   0.4874   22.248   1.1280   23.139   1.0532 -0.8910866 1.543292 
1 1 1   28   19    8 o   14.919   1.0907   2.2727   0.3246   2.4814   0.4778   2.0938   0.4424   15.553   1.5362   14.284   1.5487 1.269444 2.181360 
1 1 1   28   19    9 o   14.007   1.1035   2.0178   0.3088   2.1233   0.4362   1.9117   0.4372   14.385   1.5162   13.629   1.6038 0.7562084 2.207051 
1 1 1   28   19   10 o   25.775   0.6974   6.7110   0.3537   6.6682   0.4603   6.7727   0.5529   25.701   0.8955   25.850   1.0695 -0.1487980 1.394843 
1 1 1   28   19   11 o   27.041   0.6376   7.3878   0.3447   7.4756   0.4826   7.2964   0.4924   27.209   0.8869   26.873   0.9161 0.3366947 1.275112 
1 1 1   28   19   12 f   15.771   1.0193   2.5631   0.3196   2.6575   0.4343   2.4517   0.4720   16.114   1.3475   15.427   1.5298 0.6875687 2.038644 
1 1 1   28   19   13 o   4.8067   1.5396  -0.2449   0.3200  -0.4127   0.4262  -0.0281   0.4844   4.1888   1.9686   5.4246   2.3678 -1.235758 3.079241 
1 1 1   28   19   14 f   10.764   1.5244   1.2660   0.3188   1.3419   0.4235   1.1668   0.4842   11.313   1.8717   10.214   2.4068 1.098798 3.048895 
1 1 1   28   19   15 o   5.2311   1.5639  -0.0260   0.3080   0.2903   0.4058  -0.4561   0.4731   6.0672   2.3467   4.3950   2.0680 1.672175 3.127847 
1 1 1   28   19   16 o   22.296   0.7092   5.0469   0.3122   5.0514   0.4106   5.0407   0.4809   22.335   0.9191   22.258   1.0803 0.7655334E-01 1.418394 
1 1 1   28   19   17 o   10.999   1.2798   1.3156   0.2679   1.4780   0.3592   1.1120   0.4022   11.946   1.5036   10.051   2.0715 1.894602 2.559676 
1 1 1   28   19   18 o   37.085   0.4445   13.821   0.3289   13.523   0.4479   14.169   0.4844   36.658   0.6109   37.511   0.6457 -0.8528671 0.8889087 
1 1 1   28   19   19 o   16.223   0.7266   2.6866   0.2348   2.7425   0.3199   2.6213   0.3456   16.422   0.9741   16.024   1.0784 0.3973675 1.453179 
1 1 1   28   19   20 o   4.8044   1.3972   0.0687   0.2258   0.2550   0.3205  -0.1150   0.3183   5.5017   2.0964   4.1071   1.8476 1.394606 2.794391 
1 1 1   28   19   21 o   4.9739   1.4138   0.1433   0.2186   0.0461   0.3063   0.2442   0.3121   4.5459   1.9308   5.4019   2.0657 -0.8560801 2.827586 
1 1 1   28   19   22 o   5.8620   1.4389   0.3481   0.2080   0.4266   0.2951   0.2706   0.2933   6.2840   2.0479   5.4399   2.0217 0.8441010 2.877735 
1 1 1   28   19   23 o   5.5455   1.4239   0.2811   0.2122   0.1258   0.3020   0.4326   0.2982   4.7972   1.9677   6.2938   2.0587 -1.496582 2.847825 
1 1 1   28   19   24 o   17.486   0.6271   3.1221   0.2193   3.1740   0.3119   3.0713   0.3084   17.631   0.8845   17.342   0.8893 0.2896080 1.254249 
1 1 1   28   19   25 o   25.851   0.4549   6.7664   0.2352   6.6245   0.3328   6.9079   0.3323   25.577   0.6507   26.126   0.6360 -0.5486965 0.9098418 
1 1 1   28   19   26 o   4.0346   1.2086  -0.0434   0.1821   0.2158   0.2707  -0.2578   0.2461   4.9664   1.9176   3.1029   1.4715 1.863463 2.417161 
1 1 1   28   19   27 o   5.3749   1.2723   0.3081   0.1639   0.2180   0.2271   0.4061   0.2370   4.7817   1.7784   5.9680   1.8200 -1.186239 2.544639 
1 1 1   28   19   28 o   7.7593   1.0325   0.6681   0.1556   0.7630   0.2158   0.5652   0.2246   8.4730   1.2733   7.0456   1.6257 1.427449 2.064992 
1 1 1   28   19   29 o   8.2702   0.9895   0.7495   0.1590   0.7540   0.2380   0.7458   0.2138   8.1939   1.5088   8.3464   1.2806 -0.1525106 1.978950 
1 1 1   28   19   30 f   6.8258   1.0844   0.5320   0.1445   0.4798   0.1985   0.5910   0.2109   6.4515   1.5542   7.2000   1.5128 -0.7484493 2.168881 
1 1 1   28   19   31 o   9.3652   0.7287   0.9266   0.1363   0.9601   0.1901   0.8913   0.1955   9.5560   0.9946   9.1745   1.0654 0.3815317 1.457482 
1 1 1   28   19   32 o   9.7131   0.7188   1.0313   0.1344   1.2168   0.1801   0.7984   0.2018   10.820   0.8321   8.6059   1.1724 2.214347 1.437673 
1 1 1   28   19   33 o   6.5875   0.9463   0.4934   0.1223   0.5638   0.1702   0.4182   0.1759   7.2058   1.1806   5.9692   1.4791 1.236571 1.892522 
1 1 1   28   19   34 o   11.569   0.5043   1.3824   0.1164   1.3636   0.1589   1.4041   0.1710   11.495   0.6913   11.642   0.7346 -0.1463680 1.008662 
1 1 1   28   19   35 o   3.0734   0.9331  -0.0038   0.1084  -0.1106   0.1511   0.1093   0.1555   2.5429   1.1906   3.6039   1.4369 -1.061058 1.866110 
1 1 1   28   19   36 o   3.0251   0.9246   0.0120   0.1054  -0.0574   0.1497   0.0802   0.1485   2.7007   1.2333   3.3496   1.3780 -0.6489623 1.849298 
1 1 1   28   19   37 o   7.4855   0.6258   0.5988   0.0932   0.5265   0.1256   0.6873   0.1390   6.9783   0.9000   7.9927   0.8696 -1.014343 1.251508 
1 1 1   28   19   38 o   3.6352   0.9378   0.1510   0.0885   0.1419   0.1203   0.1618   0.1306   3.5461   1.2983   3.7244   1.3537 -0.1783514 1.875664 
1 1 1   28   19   39 o   9.3753   0.4722   0.9281   0.0885   0.9366   0.1233   0.9191   0.1271   9.4298   0.6536   9.3208   0.6816 0.1090240 0.9443004 
1 1 1   28   19   40 o   3.0988   0.8619   0.0907   0.0786   0.0743   0.1088   0.1086   0.1136   2.9604   1.1933   3.2371   1.2440 -0.2766969 1.723830 
1 1 1   28   19   41 o   6.2528   0.6115   0.4292   0.0730   0.3269   0.0998   0.5470   0.1071   5.3558   0.9670   7.1498   0.7488 -1.794041 1.223010 
1 1 1   28   19   42 o   3.1565   0.8229   0.1065   0.0691   0.1219   0.0958   0.0899   0.0997   3.2893   1.1629   3.0236   1.1645 0.2657318 1.645776 
1 1 1   28   19   43 o   5.7932   0.5467   0.3625   0.0629   0.3906   0.0870   0.3315   0.0912   6.0586   0.7176   5.5279   0.8249 0.5307469 1.093349 
1 1 1   28   19   44 o   3.5760   0.7848   0.1513   0.0626   0.1718   0.0862   0.1285   0.0911   3.8080   1.0811   3.3440   1.1378 0.4639752 1.569531 
1 1 1   28   19   45 o   2.8726   0.7696   0.0795   0.0619   0.0528   0.0901   0.1032   0.0851   2.6665   1.0814   3.0787   1.0953 -0.4121339 1.539147 
1 1 1   28   19   46 o   3.2354   0.7196   0.1132   0.0548   0.0610   0.0745   0.1745   0.0809   2.6117   1.0066   3.8590   1.0286 -1.247358 1.439181 
1 1 1   28   19   47 o   2.6305   0.6970   0.0646   0.0498   0.0482   0.0686   0.0829   0.0725   2.4425   0.9606   2.8184   1.0101 -0.3758602 1.393947 
1 1 1   28   19   48 f   2.7412   0.6737   0.0787   0.0453   0.0676   0.0617   0.0917   0.0667   2.5897   0.9313   2.8928   0.9737 -0.3030279 1.347367 
1 1 1   28   19   49 o   3.7331   0.5778   0.1560   0.0432   0.2029   0.0608   0.1083   0.0614   4.3743   0.6955   3.0919   0.9229 1.282397 1.155652 
1 1 1   28   19   50 o   3.6622   0.5468   0.1509   0.0398   0.2024   0.0555   0.0965   0.0570   4.3906   0.6320   2.9337   0.8926 1.456902 1.093640 
1 1 1   28   19   51 o   1.8656   0.5719  -0.0134   0.0417  -0.0542   0.0577   0.0310   0.0602   1.5389   0.7235   2.1924   0.8859 -0.6534739 1.143851 
1 1 1   28   20    0 o   3.9529   1.7995   0.0643   0.4474   0.0643   0.4474   0.0643   0.4474   3.9529   2.5448   3.9529   2.5448 0.000000 0.000000 
1 1 1   28   20    1 o   27.515   0.5954   7.6356   0.3273   7.1869   0.4557   8.1139   0.4705   26.677   0.8541   28.354   0.8297 -1.676090 1.190732 
1 1 1   28   20    2 o   12.303   1.1894   1.5777   0.2910   1.7568   0.4102   1.3962   0.4129   13.038   1.5732   11.569   1.7844 1.468789 2.378889 
1 1 1   28   20    3 o   14.995   1.0226   2.3239   0.3050   2.4913   0.4216   2.1398   0.4419   15.591   1.3520   14.399   1.5346 1.192039 2.045261 
1 1 1   28   20    4 o   13.734   1.0711   1.9472   0.2938   1.8237   0.4148   2.0715   0.4161   13.284   1.5613   14.184   1.4668 -0.9006329 2.142194 
1 1 1   28   20    5 o   7.4884   1.6068   0.5885   0.2910   0.9332   0.3970   0.1882   0.4279   9.1875   2.1886   5.7893   2.3531 3.398260 3.213567 
1 1 1   28   20    6 o   12.351   1.1967   1.5754   0.2940   1.3637   0.3991   1.8265   0.4347   11.435   1.7450   13.266   1.6382 -1.831155 2.393451 
1 1 1   28   20    7 o   6.8316   1.7496   0.4385   0.3155   0.5986   0.4326   0.2565   0.4610   7.4915   2.4795   6.1717   2.4692 1.319759 3.499284 
1 1 1   28   20    8 o   13.820   1.1647   1.9683   0.3205   1.7525   0.4317   2.2331   0.4782   12.979   1.6631   14.662   1.6309 -1.682529 2.329353 
1 1 1   28   20    9 o   14.239   1.2120   2.2068   0.3274   2.5252   0.4242   1.7375   0.5149   15.678   1.3527   12.800   2.0115 2.878011 2.424076 
1 1 1   28   20   10 o   18.710   0.8771   3.5864   0.3260   3.6076   0.4371   3.5599   0.4892   18.799   1.1626   18.622   1.3136 0.1772995 1.754198 
1 1 1   28   20   11 o   20.050   0.8215   4.2128   0.3190   4.6727   0.4183   3.5737   0.4932   21.454   0.9750   18.646   1.3225 2.808495 1.643059 
1 1 1   28   20   12 o   3.9527   1.3087  -0.3241   0.2599  -0.2302   0.3520  -0.4368   0.3855   4.0575   1.8687   3.8478   1.8327 0.2096944 2.617383 
1 1 1   28   20   13 o   19.860   0.6674   4.0046   0.2641   3.9962   0.3582   4.0145   0.3909   19.850   0.9022   19.870   0.9838 -0.1918983E-01 1.334812 
1 1 1   28   20   14 o   4.9216   1.4464   0.0984   0.2346   0.0698   0.3220   0.1308   0.3423   4.7482   1.9964   5.0950   2.0934 -0.3467064 2.892729 
1 1 1   28   20   15 o   10.805   1.0837   1.2088   0.2329   1.0569   0.3145   1.3934   0.3467   10.050   1.5647   11.560   1.4996 -1.510486 2.167305 
1 1 1   28   20   16 o   16.461   0.6966   2.7537   0.2290   2.6171   0.3136   2.9098   0.3351   16.026   0.9785   16.895   0.9918 -0.8680649 1.393259 
1 1 1   28   20   17 o   8.5997   1.2574   0.8137   0.2088   0.8292   0.2856   0.7959   0.3059   8.7219   1.6979   8.4774   1.8550 0.2445431 2.514768 
1 1 1   28   20   18 o   18.154   0.5956   3.3393   0.2159   3.2188   0.2947   3.4787   0.3171   17.806   0.8275   18.501   0.8568 -0.6948109 1.191229 
1 1 1   28   20   19 o   13.676   0.7294   1.9173   0.1994   1.8854   0.2763   1.9520   0.2880   13.561   1.0187   13.790   1.0442 -0.2290068 1.458833 
1 1 1   28   20   20 o   14.613   0.6698   2.1914   0.1953   2.2769   0.2706   2.0985   0.2820   14.926   0.9066   14.301   0.9860 0.6246862 1.339515 
1 1 1   28   20   21 o   20.567   0.4852   4.2950   0.1991   4.4001   0.2745   4.1784   0.2892   20.844   0.6585   20.291   0.7127 0.5536251 0.9703421 
1 1 1   28   20   22 o   9.8243   0.9058   1.0176   0.1775   1.0797   0.2479   0.9522   0.2542   10.155   1.2205   9.4934   1.3388 0.6618128 1.811694 
1 1 1   28   20   23 o   11.521   0.7892   1.3841   0.1812   1.5326   0.2584   1.2405   0.2541   12.151   1.0632   10.891   1.1667 1.259961 1.578490 
1 1 1   28   20   24 o   13.333   0.6600   1.8305   0.1757   1.6761   0.2433   1.9988   0.2539   12.736   0.9550   13.929   0.9114 -1.192439 1.320090 
1 1 1   28   20   25 o   7.3045   1.1396   0.6070   0.1621   0.5698   0.2276   0.6454   0.2310   7.0570   1.6421   7.5520   1.5806 -0.4949789 2.279157 
1 1 1   28   20   26 o   4.6468   1.2329   0.2106   0.1549   0.2224   0.2061   0.1953   0.2349   4.6716   1.7001   4.6220   1.7860 0.4956532E-01 2.465804 
1 1 1   28   20   27 o   6.3492   1.2082   0.4753   0.1568   0.4661   0.2209   0.4848   0.2227   6.2861   1.7113   6.4123   1.7060 -0.1262598 2.416434 
1 1 1   28   20   28 o   4.5854   1.2078   0.2148   0.1482   0.2250   0.2098   0.2046   0.2094   4.6460   1.7132   4.5247   1.7030 0.1212659 2.415669 
1 1 1   28   20   29 o   6.0412   1.1695   0.4341   0.1443   0.4464   0.2223   0.4252   0.1896   6.0723   1.7401   6.0101   1.5631 0.6224823E-01 2.339067 
1 1 1   28   20   30 o   11.234   0.5592   1.3171   0.1247   1.3874   0.1695   1.2340   0.1841   11.593   0.7309   10.876   0.8464 0.7175407 1.118344 
1 1 1   28   20   31 o   4.5847   1.0772   0.2401   0.1184   0.3025   0.1629   0.1703   0.1722   5.0633   1.5020   4.1061   1.5446 0.9571271 2.154496 
1 1 1   28   20   32 o   3.6941   1.0267   0.1160   0.1139   0.1691   0.1532   0.0504   0.1702   4.0029   1.4651   3.3854   1.4387 0.6175151 2.053338 
1 1 1   28   20   33 o   5.9200   0.8940   0.4027   0.1050   0.3097   0.1459   0.5026   0.1513   5.0846   1.3940   6.7554   1.1197 -1.670843 1.788012 
1 1 1   28   20   34 o   6.4293   0.7967   0.4718   0.0989   0.5409   0.1375   0.3978   0.1423   7.0497   0.9753   5.8089   1.2601 1.240775 1.593486 
1 1 1   28   20   35 o   3.0910   0.9000   0.0598   0.0930   0.1213   0.1302  -0.0042   0.1328   3.4499   1.3302   2.7321   1.2126 0.7177889 1.799992 
1 1 1   28   20   36 o   6.0295   0.7648   0.4325   0.0871   0.5923   0.1230   0.2715   0.1235   7.3893   0.8323   4.6697   1.2832 2.719583 1.529506 
1 1 1   28   20   37 o   4.8053   0.8665   0.2834   0.0836   0.2781   0.1176   0.2888   0.1187   4.7571   1.2282   4.8536   1.2228 -0.9649134E-01 1.733073 
1 1 1   28   20   38 o   2.4386   0.7791  -0.0264   0.0817  -0.0026   0.1156  -0.0502   0.1155   2.5500   1.1316   2.3273   1.0713 0.2226975 1.558248 
1 1 1   28   20   39 f   3.9810   0.8523   0.1935   0.0739   0.2090   0.1023   0.1765   0.1069   4.1482   1.1779   3.8139   1.2321 0.3342428 1.704506 
1 1 1   28   20   40 o   2.2053   0.7159  -0.0439   0.0719  -0.0286   0.0978  -0.0618   0.1061   2.2339   1.0135   2.1767   1.0114 0.5719352E-01 1.431819 
1 1 1   28   20   41 o   3.1669   0.8100   0.1095   0.0661   0.1164   0.0918   0.1020   0.0952   3.2265   1.1387   3.1073   1.1522 0.1191692 1.619957 
1 1 1   28   20   42 o   2.9770   0.7703   0.0886   0.0626   0.1319   0.0860   0.0395   0.0915   3.3733   1.1053   2.5806   1.0733 0.7926798 1.540666 
1 1 1   28   20   43 o   6.2497   0.4587   0.4176   0.0561   0.5007   0.0781   0.3292   0.0806   6.9404   0.5628   5.5589   0.7246 1.381529 0.9174401 
1 1 1   28   20   44 o   3.3518   0.6540   0.1227   0.0544   0.2215   0.0750   0.0129   0.0790   4.4392   0.8755   2.2643   0.9718 2.174911 1.308016 
1 1 1   28   20   45 o   3.3997   0.6946   0.1338   0.0511   0.1649   0.0709   0.1003   0.0737   3.7878   0.9394   3.0117   1.0234 0.7760894 1.389212 
1 1 1   28   20   46 o   5.3388   0.4345   0.3048   0.0445   0.4029   0.0632   0.2084   0.0626   6.2483   0.5054   4.4293   0.7070 1.819049 0.8690861 
1 1 1   28   20   47 o   2.1502   0.6402   0.0170   0.0471   0.0281   0.0668   0.0061   0.0664   2.2421   0.9234   2.0583   0.8871 0.1837881 1.280485 
1 1 1   28   20   48 o   1.9231   0.5927  -0.0012   0.0428   0.0041   0.0592  -0.0070   0.0620   1.9446   0.8382   1.9017   0.8382 0.4286861E-01 1.185346 
1 1 1   28   20   49 o   2.5663   0.6133   0.0693   0.0380   0.0856   0.0523   0.0509   0.0554   2.7803   0.8567   2.3524   0.8779 0.4279077 1.226616 
1 1 1   28   21    0 o   2.7002   1.3405  -0.3109   0.3677  -0.3109   0.3677  -0.3109   0.3677   2.7002   1.8958   2.7002   1.8958 0.000000 0.000000 
1 1 1   28   21    1 o   17.511   0.7810   3.1151   0.2719   2.9789   0.3622   3.2909   0.4116   17.090   1.0598   17.932   1.1475 -0.8423786 1.562010 
1 1 1   28   21    2 o   19.804   0.7216   4.0062   0.2847   4.3881   0.4014   3.6197   0.4038   20.776   0.9661   18.833   1.0721 1.942162 1.443162 
1 1 1   28   21    3 o   17.963   0.7689   3.3070   0.2752   3.5564   0.3839   3.0436   0.3945   18.682   1.0275   17.244   1.1440 1.437855 1.537729 
1 1 1   28   21    4 o   13.238   0.9755   1.8141   0.2581   1.7437   0.3658   1.8838   0.3642   12.973   1.4100   13.504   1.3485 -0.5312958 1.951011 
1 1 1   28   21    5 o   13.356   0.9661   1.8668   0.2542   2.1779   0.3546   1.5378   0.3646   14.560   1.2176   12.151   1.5004 2.408844 1.932274 
1 1 1   28   21    6 f   19.584   0.7609   3.9072   0.2963   3.8183   0.3964   4.0199   0.4461   19.352   1.0241   19.816   1.1256 -0.4646931 1.521740 
1 1 1   28   21    7 o   13.579   0.9863   1.9501   0.2618   2.2931   0.3594   1.5626   0.3821   14.939   1.2030   12.219   1.5634 2.719439 1.972699 
1 1 1   28   21    8 o   11.712   1.0815   1.4242   0.2523   1.3277   0.3384   1.5449   0.3785   11.278   1.5003   12.146   1.5581 -0.8676567 2.163015 
1 1 1   28   21    9 o   3.7123   1.2415  -0.3543   0.2425  -0.4248   0.3330  -0.2748   0.3539   3.4821   1.6696   3.9424   1.8378 -0.4602981 2.482963 
1 1 1   28   21   10 o   6.7236   1.5260   0.4879   0.2317   0.4248   0.3097   0.5682   0.3493   6.3115   2.0979   7.1356   2.2166 -0.8241386 3.051963 
1 1 1   28   21   11 o   17.649   0.7294   3.1906   0.2524   3.2147   0.3273   3.1551   0.3966   17.771   0.9208   17.526   1.1315 0.2442608 1.458854 
1 1 1   28   21   12 o   5.4223   1.4620   0.2532   0.2211   0.3021   0.2981   0.1933   0.3296   5.6096   2.0447   5.2349   2.0903 0.3747058 2.924060 
1 1 1   28   21   13 o   11.914   0.9237   1.4670   0.2190   1.3867   0.2928   1.5691   0.3301   11.560   1.2663   12.268   1.3452 -0.7082491 1.847462 
1 1 1   28   21   14 o   11.105   0.9377   1.2884   0.2070   1.2943   0.2787   1.2812   0.3092   11.159   1.2489   11.050   1.3991 0.1097374 1.875408 
1 1 1   28   21   15 o   7.0404   1.2851   0.5304   0.1996   0.2228   0.2697   0.9030   0.2969   5.0461   1.9231   9.0347   1.7052 -3.988578 2.570236 
1 1 1   28   21   16 o   3.7594   1.2055  -0.1126   0.1965  -0.0939   0.2693  -0.1340   0.2874   3.7515   1.6929   3.7673   1.7168 -0.1577783E-01 2.411096 
1 1 1   28   21   17 o   5.9144   1.3791   0.3881   0.1892   0.4026   0.2580   0.3713   0.2781   5.9948   1.9118   5.8339   1.9883 0.1608171 2.758283 
1 1 1   28   21   18 o   10.878   0.9021   1.2859   0.1875   1.6447   0.2599   0.8961   0.2709   12.609   1.0306   9.1463   1.4808 3.462689 1.804143 
1 1 1   28   21   19 o   6.0776   1.2678   0.4218   0.1780   0.5996   0.2410   0.2086   0.2639   7.2698   1.6884   4.8854   1.8918 2.384446 2.535679 
1 1 1   28   21   20 o   21.949   0.4348   4.8909   0.1899   4.9549   0.2571   4.8140   0.2818   22.123   0.5810   21.774   0.6470 0.3488464 0.8695911 
1 1 1   28   21   21 o   4.1569   1.2171   0.0936   0.1649   0.0723   0.2232   0.1193   0.2446   3.9859   1.6683   4.3280   1.7725 -0.3421037 2.434148 
1 1 1   28   21   22 o   5.4911   1.1377   0.2852   0.1577   0.0103   0.2125   0.6218   0.2352   3.6281   1.5759   7.3541   1.6413 -3.726060 2.275346 
1 1 1   28   21   23 o   5.0344   1.2335   0.2757   0.1518   0.2324   0.2060   0.3272   0.2245   4.7171   1.7014   5.3516   1.7864 -0.6344538 2.467026 
1 1 1   28   21   24 o   5.1141   1.2069   0.2878   0.1460   0.2139   0.1955   0.3812   0.2196   4.5473   1.6558   5.6809   1.7563 -1.133526 2.413743 
1 1 1   28   21   25 f   11.641   0.6149   1.4191   0.1419   1.5071   0.1928   1.3151   0.2097   12.073   0.7985   11.209   0.9354 0.8635826 1.229836 
1 1 1   28   21   26 o   5.9359   1.1578   0.4181   0.1422   0.3678   0.1952   0.4749   0.2074   5.5608   1.6428   6.3110   1.6318 -0.7502365 2.315532 
1 1 1   28   21   27 o   3.6583   1.0709   0.0366   0.1365  -0.1049   0.1874   0.1964   0.1992   2.9334   1.3558   4.3832   1.6579 -1.449789 2.141714 
1 1 1   28   21   28 o   3.6847   1.1066   0.0619   0.1413   0.1016   0.2135   0.0309   0.1885   3.9232   1.6362   3.4461   1.4904 0.4770782 2.213200 
1 1 1   28   21   29 o   7.3140   0.9195   0.6444   0.1244   0.8097   0.1646   0.4242   0.1900   8.7276   0.9430   5.9005   1.5788 2.827110 1.838972 
1 1 1   28   21   30 f   8.8609   0.7130   0.8502   0.1259   0.8796   0.1734   0.8175   0.1832   9.0552   0.9577   8.6665   1.0567 0.3886433 1.426067 
1 1 1   28   21   31 o   4.0854   1.0837   0.1825   0.1200   0.1437   0.1620   0.2297   0.1787   3.7859   1.4788   4.3850   1.5845 -0.5990596 2.167378 
1 1 1   28   21   32 o   3.3420   0.9825   0.0820   0.1085   0.0660   0.1519   0.0988   0.1552   3.2418   1.3674   3.4422   1.4110 -0.2003853 1.964912 
1 1 1   28   21   33 o   4.9101   0.9144   0.3053   0.0944   0.3839   0.1283   0.2122   0.1396   5.6933   1.1666   4.1269   1.4085 1.566470 1.828843 
1 1 1   28   21   34 o   5.9047   0.7701   0.4016   0.0888   0.3500   0.1206   0.4626   0.1312   5.4149   1.1488   6.3944   1.0260 -0.9794660 1.540287 
1 1 1   28   21   35 o   4.6735   0.8777   0.2694   0.0833   0.2660   0.1140   0.2731   0.1219   4.6619   1.2121   4.6851   1.2698 -0.2319622E-01 1.755409 
1 1 1   28   21   36 o   5.3320   0.7638   0.3340   0.0786   0.3451   0.1084   0.3217   0.1141   5.4641   1.0294   5.1999   1.1288 0.2641292 1.527695 
1 1 1   28   21   37 o   3.3218   0.8751   0.1041   0.0820   0.1938   0.1222   0.0306   0.1106   3.9552   1.3178   2.6885   1.1517 1.266690 1.750160 
1 1 1   28   21   38 o   5.5430   0.6497   0.3437   0.0702   0.3563   0.0966   0.3297   0.1020   5.7197   0.8447   5.3664   0.9874 0.3533998 1.299437 
1 1 1   28   21   39 o   2.7630   0.7980   0.0499   0.0712   0.0107   0.0982   0.0933   0.1034   2.4548   1.0688   3.0711   1.1853 -0.6162689 1.595971 
1 1 1   28   21   40 o   2.6860   0.7770   0.0468   0.0684   0.0838   0.0915  -0.0002   0.1031   2.9291   1.1190   2.4429   1.0784 0.4862237 1.554030 
1 1 1   28   21   41 o   3.3980   0.7847   0.1331   0.0618   0.1105   0.0857   0.1575   0.0893   3.1520   1.1011   3.6439   1.1183 -0.4918694 1.569419 
1 1 1   28   21   42 o   2.4393   0.7249   0.0286   0.0600   0.0253   0.0836   0.0321   0.0861   2.4025   1.0141   2.4760   1.0361 -0.7347727E-01 1.449836 
1 1 1   28   21   43 o   3.3329   0.6871   0.1178   0.0540   0.0428   0.0735   0.2056   0.0795   2.4389   0.9816   4.2270   0.9618 -1.788123 1.374250 
1 1 1   28   21   44 o   2.1206   0.6525  -0.0004   0.0524   0.0220   0.0732  -0.0240   0.0750   2.2652   0.9521   1.9759   0.8925 0.2892787 1.305021 
1 1 1   28   21   45 o   2.0685   0.6370  -0.0034   0.0498  -0.0269   0.0681   0.0236   0.0731   1.8610   0.8448   2.2760   0.9537 -0.4149896 1.274067 
1 1 1   28   21   46 o   2.5586   0.6481   0.0634   0.0437   0.0919   0.0606   0.0325   0.0630   2.8788   0.9273   2.2384   0.9057 0.6403799 1.296227 
1 1 1   28   21   47 o   3.2214   0.6069   0.1177   0.0404   0.1427   0.0567   0.0918   0.0577   3.5708   0.8116   2.8721   0.9027 0.6986802 1.213880 
1 1 1   28   22    0 o   17.243   0.7098   3.0394   0.3437   3.0394   0.3437   3.0394   0.3437   17.243   1.0038   17.243   1.0038 0.000000 0.000000 
1 1 1   28   22    1 o   10.270   1.0524   1.1125   0.2160   1.1633   0.3058   1.0620   0.3051   10.516   1.4539   10.024   1.5219 0.4921989 2.104761 
1 1 1   28   22    2 o   20.276   0.6451   4.2199   0.2570   4.3372   0.3367   4.0561   0.3979   20.657   0.8151   19.895   1.0001 0.7617664 1.290142 
1 1 1   28   22    3 o   9.5376   1.2673   1.0076   0.2347   1.1862   0.3288   0.8221   0.3351   10.576   1.5545   8.4998   2.0019 2.075750 2.534570 
1 1 1   28   22    4 o   8.5488   1.4099   0.8244   0.2371   0.6897   0.3220   0.9838   0.3504   7.7572   2.0461   9.3404   1.9404 -1.583233 2.819875 
1 1 1   28   22    5 o   9.7789   1.1808   1.0390   0.2248   1.0485   0.3051   1.0277   0.3324   9.9385   1.5348   9.6193   1.7948 0.3192930 2.361529 
1 1 1   28   22    6 o   5.0859   1.4114   0.2043   0.2093   0.1776   0.2866   0.2348   0.3064   4.9122   1.9531   5.2596   2.0381 -0.3473978 2.822844 
1 1 1   28   22    7 o   25.164   0.4766   6.4043   0.2385   6.3416   0.3202   6.4823   0.3575   25.041   0.6394   25.286   0.7069 -0.2447662 0.9532104 
1 1 1   28   22    8 o   5.7311   1.4639   0.3346   0.2134   0.3218   0.2796   0.3523   0.3305   5.5852   1.9855   5.8770   2.1517 -0.2918181 2.927795 
1 1 1   28   22    9 o   6.8664   1.3909   0.5419   0.2008   0.5508   0.2815   0.5327   0.2865   6.9236   1.9503   6.8092   1.9837 0.1143622 2.781884 
1 1 1   28   22   10 o   11.748   0.8070   1.4316   0.1893   1.3211   0.2612   1.5537   0.2746   11.264   1.1596   12.231   1.1227 -0.9666758 1.614073 
1 1 1   28   22   11 o   4.4043   1.2720   0.0959   0.1815  -0.0090   0.2505   0.2116   0.2632   3.8886   1.7000   4.9201   1.8927 -1.031501 2.544095 
1 1 1   28   22   12 f   11.006   0.9147   1.2890   0.1953   1.3308   0.2508   1.2245   0.3115   11.311   1.1085   10.701   1.4554 0.6097603 1.829477 
1 1 1   28   22   13 o   5.9148   1.3024   0.3982   0.1720   0.4483   0.2318   0.3368   0.2567   6.2651   1.7713   5.5646   1.9098 0.7004766 2.604742 
1 1 1   28   22   14 o   9.3442   0.9533   0.9550   0.1696   1.1189   0.2337   0.7722   0.2467   10.347   1.1292   8.3418   1.5363 2.004864 1.906612 
1 1 1   28   22   15 o   13.087   0.6520   1.7742   0.1699   1.8988   0.2358   1.6397   0.2451   13.590   0.8675   12.584   0.9736 1.005507 1.304022 
1 1 1   28   22   16 o   8.2093   1.0399   0.7520   0.1644   0.8690   0.2266   0.6220   0.2389   9.0453   1.2526   7.3732   1.6602 1.672112 2.079732 
1 1 1   28   22   17 o   7.1244   1.1090   0.5805   0.1574   0.7000   0.2165   0.4466   0.2293   8.0664   1.3419   6.1825   1.7660 1.883895 2.217979 
1 1 1   28   22   18 o   5.2856   1.2256   0.3148   0.1531   0.3955   0.2118   0.2264   0.2216   5.8304   1.7078   4.7408   1.7583 1.089530 2.451189 
1 1 1   28   22   19 o   3.7036   1.1200   0.0390   0.1478   0.0705   0.2017   0.0025   0.2172   3.7968   1.5874   3.6103   1.5805 0.1864626 2.240057 
1 1 1   28   22   20 o   5.2308   1.2035   0.3155   0.1439   0.3160   0.1936   0.3149   0.2150   5.2299   1.6549   5.2318   1.7480 -0.1981735E-02 2.407095 
1 1 1   28   22   21 o   7.2138   1.0123   0.5919   0.1404   0.5925   0.1909   0.5912   0.2074   7.2563   1.3655   7.1713   1.4949 0.8502293E-01 2.024686 
1 1 1   28   22   22 o   5.2466   1.0725   0.3090   0.1356   0.5148   0.1893   0.0924   0.1943   6.6801   1.4576   3.8132   1.5736 2.866857 2.144936 
1 1 1   28   22   23 o   10.140   0.6488   1.0809   0.1311   1.0892   0.1789   1.0712   0.1928   10.204   0.8765   10.077   0.9568 0.1272707 1.297570 
1 1 1   28   22   24 o   7.6996   0.8159   0.6414   0.1254   0.6191   0.1710   0.6673   0.1844   7.5677   1.1299   7.8315   1.1775 -0.2638073 1.631887 
1 1 1   28   22   25 o   9.7151   0.6466   1.0063   0.1243   1.1150   0.1710   0.8847   0.1809   10.323   0.8284   9.1076   0.9930 1.215143 1.293211 
1 1 1   28   22   26 o   3.6988   1.0448   0.1155   0.1170   0.1311   0.1609   0.0979   0.1704   3.7704   1.4738   3.6272   1.4815 0.1431878 2.089677 
1 1 1   28   22   27 o   4.6185   1.1162   0.2522   0.1233   0.3024   0.1890   0.2150   0.1627   4.9325   1.6388   4.3045   1.5160 0.6280503 2.232478 
1 1 1   28   22   28 o   3.0355   0.9403   0.0132   0.1096   0.0388   0.1541  -0.0130   0.1560   3.1477   1.3541   2.9234   1.3049 0.2243555 1.880555 
1 1 1   28   22   29 o   2.9307   0.9166  -0.0081   0.1078  -0.0738   0.1483   0.0656   0.1569   2.5921   1.2011   3.2693   1.3851 -0.6772130 1.833289 
1 1 1   28   22   30 o   9.9853   0.5471   1.0704   0.1085   1.1194   0.1478   1.0130   0.1599   10.279   0.7188   9.6919   0.8251 0.5866880 1.094251 
1 1 1   28   22   31 o   3.1733   0.9379   0.0771   0.0998   0.0929   0.1402   0.0608   0.1421   3.2595   1.3395   3.0870   1.3133 0.1724994 1.875882 
1 1 1   28   22   32 f   6.2689   0.7889   0.4560   0.0963   0.3918   0.1319   0.5292   0.1409   5.7021   1.1948   6.8356   1.0306 -1.133556 1.577852 
1 1 1   28   22   33 o   2.7277   0.8556   0.0037   0.0931   0.0278   0.1330  -0.0194   0.1304   2.8516   1.2427   2.6037   1.1763 0.2478743 1.711141 
1 1 1   28   22   34 o   3.3037   0.9096   0.1063   0.0887   0.0557   0.1246   0.1583   0.1263   2.9448   1.2400   3.6627   1.3311 -0.7179377 1.819234 
1 1 1   28   22   35 o   2.5183   0.7861  -0.0182   0.0818  -0.1036   0.1190   0.0582   0.1126   2.1591   1.0235   2.8775   1.1934 -0.7183883 1.572201 
1 1 1   28   22   36 o   4.4468   0.8577   0.2382   0.0797   0.3107   0.1184   0.1781   0.1079   5.0652   1.1879   3.8283   1.2376 1.236950 1.715446 
1 1 1   28   22   37 o   2.9467   0.8061   0.0685   0.0714   0.0051   0.0981   0.1400   0.1041   2.4217   1.0611   3.4718   1.2136 -1.050141 1.612132 
1 1 1   28   22   38 o   2.7797   0.7999   0.0583   0.0698   0.0699   0.1001   0.0473   0.0975   2.8717   1.1498   2.6878   1.1122 0.1839082 1.599705 
1 1 1   28   22   39 o   5.5287   0.6452   0.3518   0.0669   0.4134   0.0895   0.2738   0.1007   6.2323   0.7181   4.8252   1.0721 1.407135 1.290364 
1 1 1   28   22   40 o   3.1101   0.7579   0.0987   0.0596   0.0492   0.0804   0.1592   0.0889   2.5568   1.0278   3.6633   1.1142 -1.106516 1.515855 
1 1 1   28   22   41 f   2.5350   0.7134   0.0493   0.0549   0.0675   0.0750   0.0282   0.0805   2.6783   1.0160   2.3916   1.0016 0.2867386 1.426707 
1 1 1   28   22   42 o   2.1636   0.6528   0.0119   0.0500  -0.0003   0.0699   0.0247   0.0716   2.0589   0.8990   2.2684   0.9469 -0.2094438 1.305674 
1 1 1   28   22   43 o   1.9232   0.6044  -0.0161   0.0472  -0.0381   0.0656   0.0075   0.0679   1.7573   0.8082   2.0892   0.8989 -0.3318584 1.208796 
1 1 1   28   22   44 o   2.2394   0.6206   0.0340   0.0417   0.0076   0.0577   0.0629   0.0603   1.9513   0.8336   2.5276   0.9196 -0.5763164 1.241196 
1 1 1   28   22   45 o   1.9552   0.5831   0.0117   0.0391   0.0045   0.0544   0.0193   0.0561   1.8771   0.8061   2.0333   0.8429 -0.1561557 1.166256 
1 1 1   28   23    0 o   7.2446   1.6284   0.6994   0.2928   0.6994   0.2928   0.6994   0.2928   7.2446   2.3029   7.2446   2.3029 0.000000 0.000000 
1 1 1   28   23    1 o   6.0896   1.4686   0.4207   0.2151   0.4515   0.2945   0.3855   0.3151   6.2572   2.0458   5.9220   2.1077 0.3352041 2.937263 
1 1 1   28   23    2 o   4.0833   1.2354   0.0323   0.1823   0.1106   0.2521  -0.0534   0.2639   4.3605   1.7948   3.8062   1.6982 0.5542278 2.470827 
1 1 1   28   23    3 o   4.2417   1.2552   0.0822   0.1785   0.0641   0.2472   0.1020   0.2582   4.1274   1.7429   4.3560   1.8068 -0.2285995 2.510453 
1 1 1   28   23    4 o   11.886   0.7483   1.4673   0.1776   1.4236   0.2436   1.5168   0.2596   11.705   1.0406   12.067   1.0756 -0.3616333 1.496593 
1 1 1   28   23    5 o   7.6931   1.2404   0.6821   0.1858   0.7041   0.2490   0.6545   0.2792   7.8983   1.6318   7.4879   1.8685 0.4103389 2.480785 
1 1 1   28   23    6 o   13.984   0.6630   2.0164   0.1853   1.9175   0.2563   2.1246   0.2681   13.624   0.9408   14.344   0.9346 -0.7200842 1.326081 
1 1 1   28   23    7 o   4.4300   1.2697   0.1322   0.1763   0.0784   0.2495   0.1858   0.2491   4.1846   1.7583   4.6753   1.8323 -0.4907670 2.539470 
1 1 1   28   23    8 o   12.697   0.7286   1.6890   0.1838   1.5051   0.2636   1.8629   0.2564   11.986   1.0998   13.409   0.9559 -1.423554 1.457158 
1 1 1   28   23    9 f   12.827   0.7055   1.7134   0.1807   1.8224   0.2558   1.6047   0.2553   13.251   0.9651   12.403   1.0293 0.8476744 1.410999 
1 1 1   28   23   10 o   13.980   0.6331   2.0173   0.1769   1.9155   0.2450   2.1280   0.2555   13.610   0.9002   14.350   0.8903 -0.7399359 1.266114 
1 1 1   28   23   11 o   8.4029   0.9905   0.7806   0.1610   0.8766   0.2245   0.6790   0.2310   9.0638   1.2384   7.7421   1.5463 1.321696 1.981089 
1 1 1   28   23   12 o   4.1845   1.2018   0.1221   0.1578   0.1558   0.2143   0.0823   0.2332   4.3101   1.6967   4.0589   1.7024 0.2512803 2.403533 
1 1 1   28   23   13 o   5.0602   1.2453   0.2842   0.1564   0.3346   0.2097   0.2212   0.2347   5.3843   1.7243   4.7360   1.7971 0.6482711 2.490509 
1 1 1   28   23   14 o   7.7355   0.9882   0.6610   0.1491   0.5739   0.2043   0.7603   0.2180   7.0936   1.4877   8.3773   1.3011 -1.283665 1.976396 
1 1 1   28   23   15 o   13.112   0.5727   1.7893   0.1490   1.9293   0.2045   1.6306   0.2177   13.695   0.7464   12.529   0.8688 1.166484 1.145386 
1 1 1   28   23   16 o   8.3521   0.8275   0.7439   0.1373   0.6368   0.1870   0.8694   0.2023   7.6799   1.2174   9.0243   1.1210 -1.344359 1.654909 
1 1 1   28   23   17 o   4.0997   1.1264   0.1506   0.1331   0.1822   0.1857   0.1171   0.1911   4.2761   1.6046   3.9233   1.5813 0.3528013 2.252821 
1 1 1   28   23   18 o   4.4543   1.1292   0.2133   0.1280   0.1901   0.1762   0.2390   0.1861   4.2793   1.5709   4.6292   1.6225 -0.3499088 2.258372 
1 1 1   28   23   19 o   7.6727   0.8329   0.6393   0.1276   0.6442   0.1763   0.6338   0.1850   7.7223   1.1415   7.6230   1.2131 0.9930325E-01 1.665783 
1 1 1   28   23   20 o   11.949   0.5217   1.4866   0.1239   1.5996   0.1706   1.3607   0.1801   12.460   0.6846   11.438   0.7874 1.022182 1.043415 
1 1 1   28   23   21 o   3.0205   0.9526  -0.0249   0.1173  -0.0257   0.1639  -0.0240   0.1680   2.9989   1.3380   3.0420   1.3562 -0.4314446E-01 1.905160 
1 1 1   28   23   22 o   6.2030   0.9358   0.4442   0.1125   0.4062   0.1543   0.4872   0.1643   5.9047   1.3374   6.5013   1.3092 -0.5965328 1.871543 
1 1 1   28   23   23 o   8.1931   0.6607   0.7204   0.1078   0.7735   0.1505   0.6643   0.1546   8.5340   0.8816   7.8523   0.9843 0.6817164 1.321357 
1 1 1   28   23   24 o   5.0213   0.9745   0.3068   0.1040   0.3881   0.1452   0.2213   0.1489   5.7309   1.2972   4.3116   1.4547 1.419356 1.949079 
1 1 1   28   23   25 o   5.6977   0.9082   0.3874   0.1010   0.3917   0.1424   0.3831   0.1433   5.7366   1.2746   5.6589   1.2941 0.7772923E-01 1.816375 
1 1 1   28   23   26 o   7.8059   0.6887   0.6861   0.1041   0.5852   0.1597   0.7605   0.1372   7.1866   1.1110   8.4251   0.8143 -1.238472 1.377468 
1 1 1   28   23   27 o   3.6873   0.9367   0.1509   0.0935   0.2333   0.1308   0.0649   0.1336   4.3033   1.3601   3.0712   1.2884 1.232028 1.873427 
1 1 1   28   23   28 o   6.5518   0.7469   0.5040   0.0917   0.3530   0.1307   0.6500   0.1285   5.3672   1.2415   7.7364   0.8307 -2.369199 1.493805 
1 1 1   28   23   29 o   4.8311   0.8789   0.2954   0.0876   0.3576   0.1177   0.2182   0.1311   5.5087   1.1072   4.1536   1.3652 1.355144 1.757740 
1 1 1   28   23   30 o   8.8645   0.4504   0.8261   0.0798   0.8427   0.1111   0.8086   0.1146   8.9674   0.6195   8.7616   0.6538 0.2058382 0.9007198 
1 1 1   28   23   31 o   3.6174   0.8703   0.1432   0.0795   0.0693   0.1075   0.2324   0.1181   2.9157   1.1816   4.3191   1.2782 -1.403343 1.740680 
1 1 1   28   23   32 o   5.0286   0.7509   0.2961   0.0731   0.3004   0.1022   0.2916   0.1046   5.0811   1.0419   4.9761   1.0817 0.1050420 1.501847 
1 1 1   28   23   33 o   3.3065   0.8389   0.1124   0.0760   0.1875   0.1064   0.0342   0.1086   3.9195   1.2245   2.6935   1.1471 1.226087 1.677821 
1 1 1   28   23   34 o   2.4352   0.7652  -0.0074   0.0745   0.0116   0.1089  -0.0241   0.1022   2.5645   1.1211   2.3059   1.0416 0.2586076 1.530316 
1 1 1   28   23   35 o   3.9811   0.8313   0.1783   0.0765   0.2987   0.1155   0.0840   0.1022   4.9706   1.1779   2.9915   1.1732 1.979142 1.662515 
1 1 1   28   23   36 o   5.0292   0.7055   0.2912   0.0684   0.2879   0.0978   0.2943   0.0958   4.9898   1.0150   5.0686   0.9800 -0.7884645E-01 1.410917 
1 1 1   28   23   37 o   2.7088   0.7922   0.0434   0.0711   0.0827   0.1012   0.0051   0.1000   2.9757   1.1678   2.4418   1.0708 0.5339799 1.584357 
1 1 1   28   23   38 f   2.4899   0.7321   0.0345   0.0604   0.0225   0.0851   0.0466   0.0858   2.3977   1.0181   2.5821   1.0523 -0.1844063 1.464130 
1 1 1   28   23   39 o   2.8190   0.7178   0.0825   0.0519   0.0902   0.0725   0.0745   0.0742   2.8961   1.0129   2.7418   1.0173 0.1542990 1.435520 
1 1 1   28   23   40 o   2.3553   0.6543   0.0383   0.0470   0.0717   0.0656   0.0029   0.0674   2.6610   0.9603   2.0495   0.8890 0.6114976 1.308569 
1 1 1   28   23   41 o   2.0804   0.6246   0.0095   0.0457  -0.0096   0.0628   0.0311   0.0667   1.8944   0.8381   2.2664   0.9263 -0.3720155 1.249161 
1 1 1   28   23   42 o   3.5167   0.5790   0.1392   0.0401   0.1569   0.0562   0.1208   0.0572   3.7657   0.7730   3.2676   0.8622 0.4981799 1.157974 
1 1 1   28   23   43 o   1.9556   0.5875   0.0092   0.0402   0.0010   0.0563   0.0177   0.0574   1.8769   0.8131   2.0344   0.8482 -0.1575508 1.175028 
1 1 1   28   24    0 o   8.8461   1.1078   0.8853   0.2529   0.8853   0.2529   0.8853   0.2529   8.8461   1.5667   8.8461   1.5667 0.000000 0.000000 
1 1 1   28   24    1 f   8.2596   0.9946   0.7570   0.1606   0.7678   0.2226   0.7454   0.2319   8.4067   1.3242   8.1125   1.4844 0.2941561 1.989185 
1 1 1   28   24    2 o   6.1825   1.2056   0.4522   0.1541   0.4239   0.2160   0.4815   0.2199   5.9835   1.7158   6.3815   1.6942 -0.3979697 2.411249 
1 1 1   28   24    3 o   3.0570   1.0154  -0.1858   0.1587  -0.1219   0.2260  -0.2482   0.2230   3.2376   1.4934   2.8763   1.3761 0.3612857 2.030770 
1 1 1   28   24    4 o   2.9074   0.9822  -0.2627   0.1626  -0.1883   0.2291  -0.3380   0.2308   3.0717   1.4435   2.7430   1.3323 0.3287399 1.964365 
1 1 1   28   24    5 o   4.5938   1.2228   0.2013   0.1564   0.2933   0.2249   0.1152   0.2177   5.0990   1.7841   4.0886   1.6728 1.010445 2.445666 
1 1 1   28   24    6 o   5.8176   1.1660   0.3991   0.1418   0.3972   0.1963   0.4011   0.2050   5.8122   1.6254   5.8231   1.6722 -0.1091242E-01 2.332012 
1 1 1   28   24    7 o   3.3742   1.0574  -0.0204   0.1419  -0.0316   0.1986  -0.0087   0.2028   3.3125   1.4756   3.4359   1.5150 -0.1233823 2.114876 
1 1 1   28   24    8 o   5.8390   1.1450   0.4029   0.1407   0.4880   0.1987   0.3173   0.1993   6.4633   1.5539   5.2147   1.6823 1.248636 2.290076 
1 1 1   28   24    9 o   12.363   0.5701   1.5928   0.1400   1.7487   0.1946   1.4255   0.2016   13.024   0.7469   11.702   0.8615 1.322740 1.140190 
1 1 1   28   24   10 o   5.5928   1.1635   0.3719   0.1389   0.3925   0.1988   0.3523   0.1941   5.7360   1.6466   5.4497   1.6443 0.2862639 2.327026 
1 1 1   28   24   11 o   12.500   0.5550   1.6148   0.1384   1.4726   0.1912   1.7716   0.2008   11.913   0.8023   13.087   0.7670 -1.173861 1.109981 
1 1 1   28   24   12 o   3.5022   1.0815   0.0073   0.1441  -0.0486   0.1977   0.0706   0.2104   3.2152   1.4507   3.7892   1.6044 -0.5740256 2.163025 
1 1 1   28   24   13 o   5.5482   1.1852   0.3726   0.1420   0.3779   0.1884   0.3657   0.2159   5.6154   1.6000   5.4811   1.7489 0.1343102 2.370394 
1 1 1   28   24   14 o   8.4130   0.7963   0.7630   0.1336   0.6935   0.1844   0.8399   0.1940   7.9950   1.1532   8.8310   1.0982 -0.8360906 1.592509 
1 1 1   28   24   15 o   5.3319   1.1139   0.3412   0.1272   0.3168   0.1773   0.3669   0.1825   5.1451   1.5755   5.5188   1.5750 -0.3736777 2.227786 
1 1 1   28   24   16 o   3.3635   1.0262   0.0305   0.1257   0.0052   0.1726   0.0590   0.1835   3.2022   1.4055   3.5248   1.4956 -0.3226216 2.052365 
1 1 1   28   24   17 o   8.1479   0.7535   0.7197   0.1223   0.7273   0.1664   0.7108   0.1804   8.2258   1.0112   8.0699   1.1175 0.1559763 1.507026 
1 1 1   28   24   18 o   4.1849   1.0598   0.1944   0.1145   0.2451   0.1600   0.1412   0.1641   4.5428   1.5078   3.8269   1.4897 0.7158890 2.119635 
1 1 1   28   24   19 o   3.3740   0.9848   0.0716   0.1103   0.1311   0.1530   0.0074   0.1591   3.6897   1.4381   3.0582   1.3456 0.6315112 1.969515 
1 1 1   28   24   20 o   6.0827   0.9113   0.4367   0.1076   0.3744   0.1495   0.5038   0.1550   5.5732   1.3527   6.5922   1.2214 -1.018982 1.822558 
1 1 1   28   24   21 o   2.7037   0.8694  -0.0517   0.1052   0.0120   0.1462  -0.1202   0.1515   2.9374   1.2913   2.4700   1.1646 0.4674079 1.738855 
1 1 1   28   24   22 o   6.0218   0.8474   0.4277   0.0985   0.4002   0.1369   0.4572   0.1417   5.7999   1.2190   6.2438   1.1775 -0.4438419 1.694889 
1 1 1   28   24   23 o   5.6545   0.8595   0.3840   0.0945   0.4471   0.1370   0.3266   0.1306   6.1575   1.1547   5.1516   1.2734 1.005872 1.718948 
1 1 1   28   24   24 o   5.1188   0.8890   0.3247   0.0907   0.3599   0.1271   0.2881   0.1295   5.4557   1.1976   4.7818   1.3141 0.6739068 1.777974 
1 1 1   28   24   25 o   4.6843   0.9069   0.2765   0.0895   0.2122   0.1289   0.3364   0.1245   4.1060   1.3535   5.2627   1.2075 -1.156700 1.813893 
1 1 1   28   24   26 o   3.4114   0.8974   0.1240   0.0839   0.0742   0.1167   0.1773   0.1208   3.0093   1.2271   3.8134   1.3098 -0.8040776 1.794854 
1 1 1   28   24   27 o   3.4512   0.8871   0.1346   0.0801   0.1628   0.1126   0.1056   0.1141   3.6854   1.2649   3.2171   1.2442 0.4683275 1.774279 
1 1 1   28   24   28 o   4.8017   0.8458   0.2814   0.0810   0.2948   0.1115   0.2663   0.1180   4.9613   1.1456   4.6422   1.2447 0.3191328 1.691683 
1 1 1   28   24   29 o   4.0322   0.8537   0.1983   0.0744   0.2156   0.1057   0.1813   0.1046   4.2018   1.1988   3.8626   1.2158 0.3392055 1.707420 
1 1 1   28   24   30 o   2.8119   0.8068   0.0464   0.0746   0.1166   0.1070  -0.0201   0.1041   3.2783   1.2204   2.3456   1.0557 0.9327116 1.613644 
1 1 1   28   24   31 o   3.4720   0.8645   0.1382   0.0746   0.1201   0.1017   0.1593   0.1098   3.2906   1.1949   3.6535   1.2495 -0.3628440 1.728907 
1 1 1   28   24   32 o   3.7365   0.8099   0.1637   0.0688   0.1080   0.0959   0.2230   0.0988   3.1631   1.1588   4.3099   1.1319 -1.146816 1.619874 
1 1 1   28   24   33 o   5.3338   0.6677   0.3275   0.0674   0.4451   0.0958   0.2121   0.0949   6.4535   0.7422   4.2141   1.1101 2.239362 1.335385 
1 1 1   28   24   34 o   2.9293   0.7735   0.0651   0.0662   0.1553   0.0986  -0.0090   0.0894   3.6144   1.1841   2.2443   0.9956 1.370117 1.546995 
1 1 1   28   24   35 o   2.1990   0.6863  -0.0089   0.0597  -0.0337   0.0838   0.0167   0.0852   2.0394   0.9287   2.3586   1.0106 -0.3192444 1.372539 
1 1 1   28   24   36 o   4.7607   0.5754   0.2534   0.0518   0.1688   0.0725   0.3412   0.0739   3.8278   0.9504   5.6935   0.6489 -1.865716 1.150791 
1 1 1   28   24   37 f   4.6938   0.5871   0.2456   0.0531   0.2716   0.0719   0.2145   0.0787   5.0547   0.7109   4.3328   0.9346 0.7218900 1.174239 
1 1 1   28   24   38 o   2.7204   0.6947   0.0754   0.0485   0.0725   0.0665   0.0787   0.0709   2.6749   0.9665   2.7659   0.9981 -0.9101963E-01 1.389391 
1 1 1   28   24   39 o   2.1388   0.6465   0.0033   0.0514  -0.0469   0.0777   0.0424   0.0686   1.8883   0.8727   2.3894   0.9540 -0.5011226 1.292964 
1 1 1   28   24   40 o   4.2150   0.5132   0.1915   0.0424   0.1962   0.0610   0.1871   0.0591   4.2960   0.7100   4.1339   0.7414 0.1621089 1.026473 
1 1 1   28   24   41 o   1.7964   0.5811  -0.0336   0.0468  -0.0379   0.0711  -0.0303   0.0622   1.8416   0.8446   1.7512   0.7983 0.9037018E-01 1.162164 
1 1 1   28   25    0 o   2.3709   1.0983   0.0115   0.1765   0.0115   0.1765   0.0115   0.1765   2.3709   1.5532   2.3709   1.5532 0.000000 0.000000 
1 1 1   28   25    1 o   7.5675   0.8624   0.6263   0.1302   0.6437   0.1920   0.6114   0.1772   7.6450   1.2555   7.4900   1.1826 0.1549802 1.724795 
1 1 1   28   25    2 o   10.282   0.6011   1.1063   0.1236   1.0696   0.1739   1.1438   0.1756   10.104   0.8607   10.460   0.8393 -0.3561916 1.202137 
1 1 1   28   25    3 o   9.0400   0.6990   0.8723   0.1258   0.8136   0.1822   0.9258   0.1739   8.7165   1.0451   9.3634   0.9287 -0.6468420 1.398099 
1 1 1   28   25    4 o   4.1680   1.1224   0.1741   0.1297   0.1758   0.1787   0.1721   0.1887   4.1623   1.5713   4.1737   1.6032 -0.1145363E-01 2.244830 
1 1 1   28   25    5 o   7.0580   0.9101   0.5641   0.1243   0.4528   0.1757   0.6756   0.1758   6.2140   1.4406   7.9020   1.1124 -1.687950 1.820116 
1 1 1   28   25    6 o   3.8579   1.1023   0.1189   0.1315   0.1360   0.1901   0.1032   0.1821   3.9678   1.5863   3.7480   1.5311 0.2197685 2.204647 
1 1 1   28   25    7 o   5.9683   1.0642   0.4257   0.1271   0.4174   0.1810   0.4336   0.1785   5.9000   1.5235   6.0366   1.4863 -0.1366639 2.128426 
1 1 1   28   25    8 o   10.905   0.6103   1.2549   0.1326   1.1451   0.1889   1.3614   0.1860   10.404   0.9079   11.405   0.8156 -1.000577 1.220511 
1 1 1   28   25    9 o   7.1561   0.9224   0.5830   0.1287   0.5141   0.1815   0.6528   0.1826   6.6142   1.4134   7.6980   1.1857 -1.083819 1.844865 
1 1 1   28   25   10 o   5.7255   0.9723   0.3861   0.1143   0.2398   0.1580   0.5466   0.1656   4.5192   1.4987   6.9318   1.2390 -2.412635 1.944555 
1 1 1   28   25   11 o   11.748   0.4905   1.4320   0.1152   1.4485   0.1632   1.4155   0.1628   11.818   0.6903   11.679   0.6971 0.1393223 0.9810409 
1 1 1   28   25   12 o   6.1749   0.9435   0.4513   0.1151   0.5200   0.1565   0.3704   0.1699   6.8554   1.1411   5.4944   1.5029 1.360946 1.887035 
1 1 1   28   25   13 o   5.1839   0.9973   0.3260   0.1077   0.2602   0.1516   0.3931   0.1531   4.6295   1.4643   5.7383   1.3545 -1.108860 1.994696 
1 1 1   28   25   14 o   4.9507   1.0387   0.3064   0.1109   0.3324   0.1462   0.2711   0.1701   5.2325   1.3777   4.6689   1.5549 0.5635905 2.077451 
1 1 1   28   25   15 o   3.2949   0.9652   0.0774   0.1043   0.0892   0.1454   0.0649   0.1498   3.3507   1.3684   3.2391   1.3616 0.1116340 1.930441 
1 1 1   28   25   16 o   9.9577   0.4987   1.0426   0.0993   1.0552   0.1386   1.0294   0.1423   10.029   0.6908   9.8862   0.7196 0.1431074 0.9974910 
1 1 1   28   25   17 o   3.9410   0.9736   0.1779   0.0980   0.1039   0.1356   0.2588   0.1418   3.3499   1.3397   4.5322   1.4132 -1.182293 1.947263 
1 1 1   28   25   18 o   3.0873   0.9253   0.0521   0.1013   0.1053   0.1416  -0.0037   0.1450   3.3632   1.3589   2.8113   1.2563 0.5519657 1.850644 
1 1 1   28   25   19 o   3.2819   0.9407   0.0990   0.0967   0.1239   0.1347   0.0725   0.1387   3.4318   1.3471   3.1319   1.3133 0.2998295 1.881337 
1 1 1   28   25   20 o   5.9072   0.8188   0.4174   0.0942   0.4956   0.1313   0.3344   0.1351   6.6475   0.9874   5.1670   1.3063 1.480507 1.637507 
1 1 1   28   25   21 o   4.7977   0.8209   0.2795   0.0911   0.4576   0.1277   0.0946   0.1301   6.3778   1.0009   3.2176   1.3014 3.160237 1.641827 
1 1 1   28   25   22 o   4.2902   0.9362   0.2322   0.0884   0.2432   0.1220   0.2201   0.1283   4.4048   1.2980   4.1757   1.3496 0.2290392 1.872463 
1 1 1   28   25   23 o   7.2043   0.6051   0.5664   0.0868   0.5662   0.1177   0.5666   0.1286   7.2320   0.8138   7.1765   0.8958 0.5556726E-01 1.210216 
1 1 1   28   25   24 o   4.3091   0.8988   0.2314   0.0834   0.2005   0.1190   0.2611   0.1168   4.0197   1.3001   4.5986   1.2413 -0.5788364 1.797502 
1 1 1   28   25   25 o   5.9247   0.6938   0.3952   0.0792   0.3152   0.1084   0.4868   0.1160   5.1800   1.0814   6.6693   0.8695 -1.489323 1.387625 
1 1 1   28   25   26 o   5.6491   0.7405   0.3676   0.0816   0.3225   0.1148   0.4136   0.1160   5.2021   1.1348   6.0960   0.9518 -0.8938375 1.481093 
1 1 1   28   25   27 o   3.9171   0.8937   0.1828   0.0833   0.1129   0.1156   0.2585   0.1202   3.2788   1.2561   4.5554   1.2717 -1.276621 1.787490 
1 1 1   28   25   28 o   2.2423   0.7345  -0.0589   0.0783  -0.0477   0.1120  -0.0695   0.1096   2.3020   1.0577   2.1826   1.0194 0.1194293 1.469020 
1 1 1   28   25   29 o   4.3273   0.7997   0.2292   0.0731   0.3001   0.1005   0.1496   0.1065   5.0915   1.0231   3.5631   1.2295 1.528386 1.599462 
1 1 1   28   25   30 o   2.2050   0.7102  -0.0355   0.0694  -0.0350   0.0979  -0.0360   0.0984   2.2050   1.0041   2.2050   1.0047 -0.2908707E-04 1.420475 
1 1 1   28   25   31 o   2.3260   0.7212  -0.0009   0.0647  -0.0250   0.0908   0.0240   0.0924   2.1712   0.9811   2.4808   1.0572 -0.3095286 1.442313 
1 1 1   28   25   32 o   6.1769   0.4447   0.4008   0.0544   0.3344   0.0757   0.4718   0.0783   5.6256   0.6729   6.7281   0.5816 -1.102448 0.8893456 
1 1 1   28   25   33 o   2.3415   0.7004   0.0125   0.0575   0.0582   0.0861  -0.0242   0.0772   2.6788   1.0688   2.0043   0.9054 0.6744494 1.400762 
1 1 1   28   25   34 o   2.2657   0.6569   0.0131   0.0514   0.0718   0.0729  -0.0450   0.0725   2.7073   1.0077   1.8241   0.8432 0.8831440 1.313894 
1 1 1   28   25   35 o   2.0624   0.6349  -0.0002   0.0494   0.0127   0.0700  -0.0130   0.0696   2.1560   0.9197   1.9688   0.8753 0.1871741 1.269701 
1 1 1   28   25   36 o   5.5812   0.4018   0.3278   0.0443   0.3613   0.0602   0.2886   0.0653   5.9158   0.5089   5.2466   0.6219 0.6691580 0.8036166 
1 1 1   28   25   37 o   3.9857   0.5446   0.1757   0.0422   0.2102   0.0589   0.1393   0.0605   4.4657   0.6594   3.5058   0.8668 0.9598484 1.089119 
1 1 1   28   25   38 o   2.2150   0.6119   0.0314   0.0412  -0.0017   0.0574   0.0662   0.0590   1.8731   0.8165   2.5569   0.9117 -0.6838219 1.223875 
1 1 1   28   26    0 o   7.2938   0.7051   0.5697   0.1430   0.5697   0.1430   0.5697   0.1430   7.2938   0.9972   7.2938   0.9972 0.000000 0.000000 
1 1 1   28   26    1 o   7.0521   0.7643   0.5570   0.1035   0.6753   0.1490   0.4466   0.1440   7.8971   0.9436   6.2070   1.2026 1.690108 1.528638 
1 1 1   28   26    2 f   3.2230   0.9597   0.0606   0.1054   0.0713   0.1526   0.0509   0.1457   3.3015   1.3805   3.1445   1.3336 0.1570005 1.919440 
1 1 1   28   26    3 o   5.0717   0.9872   0.3156   0.1033   0.3128   0.1472   0.3183   0.1449   5.0429   1.4072   5.1005   1.3851 -0.5755234E-01 1.974478 
1 1 1   28   26    4 f   4.7484   1.0069   0.2785   0.1034   0.2586   0.1464   0.2983   0.1460   4.5798   1.4373   4.9170   1.4106 -0.3371191 2.013869 
1 1 1   28   26    5 o   6.1754   0.9186   0.4508   0.1092   0.4169   0.1453   0.4950   0.1657   5.9296   1.2625   6.4211   1.3346 -0.4915299 1.837129 
1 1 1   28   26    6 o   3.1108   0.9331   0.0469   0.1015   0.0079   0.1404   0.0896   0.1469   2.8698   1.2634   3.3519   1.3734 -0.4820993 1.866128 
1 1 1   28   26    7 o   7.4936   0.6963   0.6175   0.1043   0.6256   0.1464   0.6092   0.1487   7.5540   0.9692   7.4331   1.0001 0.1208992 1.392690 
1 1 1   28   26    8 f   4.3881   1.0007   0.2371   0.1023   0.1763   0.1441   0.2989   0.1452   3.8947   1.4215   4.8814   1.4090 -0.9866660 2.001426 
1 1 1   28   26    9 o   7.9528   0.6479   0.6917   0.1024   0.7759   0.1455   0.6090   0.1442   8.4743   0.8587   7.4313   0.9704 1.043023 1.295761 
1 1 1   28   26   10 o   3.0138   0.9298   0.0294   0.1060   0.0103   0.1492   0.0489   0.1505   2.9177   1.2914   3.1100   1.3381 -0.1922593 1.859603 
1 1 1   28   26   11 o   3.2183   0.9515   0.0736   0.1037   0.1179   0.1462   0.0287   0.1470   3.4607   1.3881   2.9758   1.3017 0.4848871 1.902932 
1 1 1   28   26   12 f   2.6687   0.8633  -0.0412   0.1038  -0.0774   0.1446  -0.0027   0.1490   2.5043   1.1701   2.8331   1.2697 -0.3287668 1.726662 
1 1 1   28   26   13 o   2.9843   0.8716  -0.0109   0.0987   0.1840   0.1428  -0.1894   0.1366   3.8773   1.4148   2.0912   1.0183 1.786113 1.743177 
1 1 1   28   26   14 o   10.983   0.4169   1.2588   0.0916   1.2810   0.1288   1.2361   0.1301   11.087   0.5810   10.878   0.5981 0.2091293 0.8338300 
1 1 1   28   26   15 o   2.9794   0.8820   0.0541   0.0910   0.1076   0.1236  -0.0092   0.1344   3.2746   1.2888   2.6843   1.2044 0.5903196 1.763990 
1 1 1   28   26   16 o   5.6133   0.7860   0.3708   0.0851   0.3373   0.1178   0.4074   0.1231   5.3193   1.1402   5.9074   1.0821 -0.5880833 1.571980 
1 1 1   28   26   17 o   4.0850   0.9020   0.2047   0.0859   0.2790   0.1208   0.1285   0.1223   4.7477   1.2532   3.4223   1.2976 1.325371 1.803946 
1 1 1   28   26   18 o   5.2507   0.8024   0.3306   0.0820   0.3821   0.1149   0.2772   0.1171   5.7496   1.0371   4.7518   1.2246 0.9978304 1.604719 
1 1 1   28   26   19 o   9.4271   0.4203   0.9262   0.0791   0.8495   0.1096   1.0095   0.1142   9.0112   0.6081   9.8430   0.5802 -0.8317862 0.8405110 
1 1 1   28   26   20 o   4.1701   0.8705   0.2131   0.0778   0.1876   0.1079   0.2407   0.1123   3.9174   1.2347   4.4228   1.2274 -0.5053070 1.741006 
1 1 1   28   26   21 o   2.7195   0.8045   0.0428   0.0739   0.0651   0.1042   0.0201   0.1049   2.8635   1.1621   2.5756   1.1127 0.2879264 1.608949 
1 1 1   28   26   22 f   2.2169   0.7227  -0.0725   0.0773   0.0071   0.1085  -0.1547   0.1102   2.5361   1.1136   1.8977   0.9213 0.6384006 1.445353 
1 1 1   28   26   23 o   7.4317   0.5010   0.5888   0.0737   0.4957   0.1035   0.6848   0.1051   6.7991   0.7612   8.0644   0.6514 -1.265291 1.001919 
1 1 1   28   26   24 o   3.3067   0.8591   0.1201   0.0752   0.1004   0.1067   0.1395   0.1060   3.1429   1.2060   3.4705   1.2238 -0.3275805 1.718224 
1 1 1   28   26   25 o   4.2269   0.8704   0.2184   0.0800   0.1616   0.1116   0.2786   0.1149   3.6744   1.2592   4.7795   1.2021 -1.105107 1.740864 
1 1 1   28   26   26 o   3.1387   0.8458   0.0982   0.0742   0.0707   0.1021   0.1291   0.1080   2.8912   1.1599   3.3862   1.2312 -0.4950228 1.691539 
1 1 1   28   26   27 o   4.8089   0.7650   0.2727   0.0720   0.2347   0.1007   0.3125   0.1030   4.4219   1.1335   5.1958   1.0277 -0.7738571 1.530074 
1 1 1   28   26   28 o   2.4274   0.7327   0.0169   0.0641   0.0477   0.0887  -0.0169   0.0928   2.6162   1.0687   2.2387   1.0027 0.3775373 1.465457 
1 1 1   28   26   29 o   2.2024   0.6854  -0.0169   0.0611   0.0362   0.0860  -0.0710   0.0868   2.5061   1.0413   1.8988   0.8914 0.6073350 1.370777 
1 1 1   28   26   30 o   4.5618   0.6560   0.2433   0.0583   0.3079   0.0791   0.1669   0.0861   5.3699   0.7368   3.7538   1.0855 1.616111 1.311925 
1 1 1   28   26   31 o   3.4343   0.7236   0.1370   0.0534   0.1349   0.0756   0.1390   0.0754   3.4095   1.0258   3.4591   1.0209 -0.4953098E-01 1.447277 
1 1 1   28   26   32 o   2.9394   0.7151   0.0925   0.0524   0.0600   0.0751   0.1232   0.0731   2.6068   1.0095   3.2720   1.0131 -0.6651800 1.430230 
1 1 1   28   26   33 o   2.6253   0.6897   0.0664   0.0485   0.0573   0.0682   0.0757   0.0690   2.5267   0.9658   2.7240   0.9848 -0.1973453 1.379376 
1 1 1   28   26   34 o   3.3762   0.6329   0.1296   0.0456   0.1810   0.0646   0.0784   0.0644   4.0239   0.8310   2.7286   0.9549 1.295262 1.265857 
1 1 1   28   26   35 f   1.9704   0.6060   0.0002   0.0446   0.0071   0.0613  -0.0076   0.0651   1.9972   0.8563   1.9435   0.8576 0.5365694E-01 1.211942 
1 1 1   28   27    0 o   4.1446   1.1310   0.2589   0.1252   0.2589   0.1252   0.2589   0.1252   4.1446   1.5995   4.1446   1.5995 0.000000 0.000000 
1 1 1   28   27    1 o   10.323   0.4459   1.1186   0.0919   1.0297   0.1287   1.2108   0.1312   9.8896   0.6509   10.757   0.6098 -0.8673058 0.8918934 
1 1 1   28   27    2 f   3.0167   0.8923   0.0639   0.0903   0.0778   0.1280   0.0500   0.1275   3.1017   1.2781   2.9317   1.2456 0.1699681 1.784678 
1 1 1   28   27    3 o   3.5379   0.9367   0.1391   0.0920   0.0848   0.1344   0.1870   0.1263   3.1804   1.3100   3.8955   1.3392 -0.7151248 1.873416 
1 1 1   28   27    4 o   3.0042   0.8795   0.0638   0.0873   0.0261   0.1221   0.1033   0.1248   2.7576   1.1960   3.2508   1.2899 -0.4932756 1.759045 
1 1 1   28   27    5 o   9.2228   0.4818   0.9037   0.0883   1.0045   0.1241   0.8002   0.1257   9.7799   0.6345   8.6658   0.7252 1.114111 0.9636164 
1 1 1   28   27    6 f   3.5853   0.9367   0.1454   0.0929   0.2012   0.1245   0.0754   0.1395   4.0173   1.3300   3.1532   1.3194 0.8641217 1.873414 
1 1 1   28   27    7 o   5.4118   0.8288   0.3520   0.0870   0.3599   0.1211   0.3434   0.1252   5.5031   1.1384   5.3206   1.2048 0.1825061 1.657608 
1 1 1   28   27    8 f   4.3148   0.9119   0.2336   0.0863   0.2762   0.1200   0.1879   0.1241   4.7256   1.2499   3.9040   1.3282 0.8216648 1.823837 
1 1 1   28   27    9 o   5.2316   0.8510   0.3342   0.0878   0.3937   0.1238   0.2740   0.1246   5.7850   1.1094   4.6782   1.2907 1.106858 1.701949 
1 1 1   28   27   10 o   5.0012   0.8593   0.3074   0.0859   0.3620   0.1207   0.2512   0.1224   5.5256   1.1309   4.4768   1.2941 1.048776 1.718616 
1 1 1   28   27   11 o   8.5241   0.4949   0.7696   0.0842   0.7083   0.1167   0.8362   0.1217   8.1599   0.7152   8.8883   0.6843 -0.7284260 0.9898839 
1 1 1   28   27   12 o   4.7842   0.9023   0.2852   0.0887   0.2437   0.1246   0.3278   0.1262   4.3984   1.3157   5.1700   1.2352 -0.7716403 1.804646 
1 1 1   28   27   13 o   7.3112   0.5659   0.5769   0.0827   0.5653   0.1151   0.5893   0.1189   7.2387   0.7952   7.3837   0.8053 -0.1450438 1.131775 
1 1 1   28   27   14 o   3.1668   0.8886   0.0956   0.0838   0.0890   0.1183   0.1022   0.1187   3.1201   1.2499   3.2135   1.2633 -0.9334326E-01 1.777112 
1 1 1   28   27   15 o   8.1959   0.4994   0.7125   0.0818   0.6900   0.1127   0.7374   0.1188   8.0647   0.6989   8.3270   0.7135 -0.2623320 0.9988169 
1 1 1   28   27   16 o   6.0170   0.6928   0.4170   0.0785   0.5353   0.1107   0.2970   0.1114   7.0507   0.7848   4.9832   1.1419 2.067490 1.385605 
1 1 1   28   27   17 o   3.1231   0.8782   0.0864   0.0831   0.1276   0.1209   0.0496   0.1143   3.4119   1.2912   2.8343   1.1906 0.5775609 1.756309 
1 1 1   28   27   18 o   2.4357   0.7723  -0.0182   0.0786   0.0090   0.1103  -0.0462   0.1120   2.5631   1.1242   2.3083   1.0593 0.2548666 1.544650 
1 1 1   28   27   19 o   4.9609   0.8019   0.2935   0.0780   0.2594   0.1085   0.3299   0.1121   4.6288   1.1708   5.2931   1.0960 -0.6642971 1.603764 
1 1 1   28   27   20 o   3.0430   0.8652   0.0815   0.0807   0.0873   0.1136   0.0755   0.1145   3.0824   1.2285   3.0036   1.2186 0.7878137E-01 1.730364 
1 1 1   28   27   21 o   2.9630   0.8233   0.0795   0.0721   0.1040   0.1008   0.0537   0.1031   3.1488   1.1820   2.7772   1.1464 0.3715150 1.646584 
1 1 1   28   27   22 o   2.6671   0.7884   0.0401   0.0708   0.0193   0.0992   0.0617   0.1011   2.5171   1.0847   2.8171   1.1444 -0.3000703 1.576720 
1 1 1   28   27   23 o   2.8439   0.8142   0.0645   0.0720   0.0570   0.1016   0.0720   0.1019   2.7884   1.1423   2.8994   1.1606 -0.1109431 1.628486 
1 1 1   28   27   24 o   3.4135   0.7539   0.1308   0.0606   0.0713   0.0846   0.1936   0.0869   2.7772   1.0721   4.0498   1.0601 -1.272652 1.507724 
1 1 1   28   27   25 o   2.2463   0.6748  -0.0130   0.0585   0.0695   0.0827  -0.0958   0.0828   2.7482   1.0600   1.7444   0.8354 1.003789 1.349631 
1 1 1   28   27   26 o   2.6420   0.7242   0.0609   0.0549   0.0465   0.0767   0.0760   0.0784   2.5015   1.0046   2.7825   1.0432 -0.2810652 1.448301 
1 1 1   28   27   27 o   5.6133   0.4599   0.3336   0.0511   0.2839   0.0725   0.3828   0.0721   5.1720   0.7010   6.0546   0.5954 -0.8826056 0.9197186 
1 1 1   28   27   28 o   4.4672   0.5584   0.2190   0.0482   0.1749   0.0674   0.2651   0.0689   3.9313   0.8794   5.0030   0.6882 -1.071682 1.116716 
1 1 1   28   27   29 o   2.4267   0.6722   0.0467   0.0479   0.0627   0.0675   0.0305   0.0680   2.5772   0.9675   2.2762   0.9336 0.3010712 1.344446 
1 1 1   28   27   30 o   3.4163   0.6466   0.1331   0.0450   0.1251   0.0622   0.1420   0.0653   3.3109   0.9107   3.5217   0.9180 -0.2108366 1.293114 
1 1 1   28   27   31 o   1.8402   0.5861  -0.0248   0.0462  -0.0545   0.0677   0.0011   0.0632   1.7018   0.7969   1.9785   0.8596 -0.2766647 1.172111 
1 1 1   28   27   32 o   2.4127   0.6440   0.0492   0.0434   0.0252   0.0599   0.0757   0.0630   2.1353   0.8763   2.6901   0.9441 -0.5548422 1.288068 
1 1 1   28   28    0 o   4.3486   0.9744   0.2554   0.1051   0.2554   0.1051   0.2554   0.1051   4.3486   1.3780   4.3486   1.3780 0.000000 0.000000 
1 1 1   28   28    1 o   4.0491   0.8680   0.2009   0.0764   0.2088   0.1081   0.1931   0.1079   4.1267   1.2235   3.9715   1.2316 0.1552022 1.736049 
1 1 1   28   28    2 o   4.1115   0.8640   0.2073   0.0763   0.1995   0.1083   0.2151   0.1075   4.0330   1.2303   4.1899   1.2134 -0.1568232 1.727986 
1 1 1   28   28    3 o   3.9609   0.8697   0.1918   0.0760   0.1997   0.1094   0.1843   0.1058   4.0318   1.2378   3.8900   1.2222 0.1418278 1.739477 
1 1 1   28   28    4 o   4.6930   0.7827   0.2661   0.0766   0.1674   0.1112   0.3551   0.1056   3.7266   1.2571   5.6594   0.9329 -1.932797 1.565441 
1 1 1   28   28    5 o   3.2013   0.8628   0.1065   0.0767   0.1169   0.1063   0.0953   0.1108   3.2782   1.2175   3.1243   1.2228 0.1538668 1.725541 
1 1 1   28   28    6 o   2.7418   0.8223   0.0389   0.0784   0.0461   0.1102   0.0315   0.1117   2.7811   1.1685   2.7025   1.1574 0.7859755E-01 1.644695 
1 1 1   28   28    7 o   4.9051   0.7933   0.2904   0.0792   0.3726   0.1094   0.1998   0.1149   5.7903   0.9445   4.0198   1.2749 1.770514 1.586672 
1 1 1   28   28    8 o   5.7985   0.6745   0.3786   0.0754   0.3100   0.1050   0.4515   0.1083   5.1554   1.0551   6.4416   0.8405 -1.286207 1.348951 
1 1 1   28   28    9 o   2.9734   0.8181   0.0537   0.0785   0.1627   0.1117  -0.0527   0.1104   3.6845   1.2601   2.2623   1.0437 1.422118 1.636162 
1 1 1   28   28   10 o   3.1662   0.7971   0.0780   0.0748  -0.0420   0.1043   0.2047   0.1072   2.2439   1.0266   4.0884   1.2195 -1.844424 1.594118 
1 1 1   28   28   11 o   2.9044   0.7957   0.0501   0.0741  -0.0498   0.1036   0.1547   0.1060   2.1997   1.0133   3.6092   1.2272 -1.409488 1.591465 
1 1 1   28   28   12 o   8.6329   0.4597   0.7823   0.0793   0.7337   0.1088   0.8371   0.1156   8.3475   0.6518   8.9182   0.6484 -0.5706825 0.9193690 
1 1 1   28   28   13 o   4.2968   0.8231   0.2248   0.0773   0.1295   0.1102   0.3172   0.1085   3.3956   1.2424   5.1980   1.0799 -1.802329 1.646176 
1 1 1   28   28   14 o   5.2071   0.7341   0.3164   0.0745   0.3707   0.1030   0.2566   0.1081   5.8108   0.8860   4.6035   1.1707 1.207312 1.468151 
1 1 1   28   28   15 o   5.6597   0.7440   0.3726   0.0815   0.2986   0.1161   0.4446   0.1145   4.9657   1.1842   6.3538   0.9009 -1.388113 1.487944 
1 1 1   28   28   16 o   3.0754   0.8584   0.0828   0.0795   0.0390   0.1102   0.1303   0.1148   2.7362   1.1601   3.4146   1.2655 -0.6784506 1.716775 
1 1 1   28   28   17 o   2.6727   0.8066   0.0319   0.0762   0.0286   0.1069   0.0352   0.1088   2.6446   1.1324   2.7008   1.1491 -0.5617428E-01 1.613279 
1 1 1   28   28   18 o   3.8358   0.8318   0.1706   0.0720   0.1134   0.0967   0.2418   0.1078   3.2152   1.1650   4.4564   1.1877 -1.241187 1.663690 
1 1 1   28   28   19 o   2.4002   0.7383  -0.0007   0.0679  -0.0464   0.0947   0.0475   0.0974   2.1122   0.9714   2.6883   1.1121 -0.5761116 1.476569 
1 1 1   28   28   20 o   2.4940   0.7529   0.0235   0.0665   0.0246   0.0932   0.0224   0.0948   2.4937   1.0624   2.4943   1.0672 -0.6513596E-03 1.505857 
1 1 1   28   28   21 o   2.2169   0.6867   0.0003   0.0581   0.0016   0.0829  -0.0009   0.0813   2.2342   0.9773   2.1995   0.9650 0.3472877E-01 1.373477 
1 1 1   28   28   22 o   2.8960   0.7368   0.0879   0.0550   0.0706   0.0800   0.1035   0.0758   2.7401   1.0464   3.0518   1.0376 -0.3117831 1.473644 
1 1 1   28   28   23 o   2.4982   0.6781   0.0421   0.0518   0.0983   0.0728  -0.0153   0.0736   2.9867   1.0174   2.0097   0.8968 0.9770362 1.356260 
1 1 1   28   28   24 o   2.4719   0.6828   0.0479   0.0497   0.0237   0.0697   0.0729   0.0709   2.2381   0.9340   2.7058   0.9963 -0.4676554 1.365652 
1 1 1   28   28   25 o   2.7785   0.6826   0.0814   0.0469   0.0994   0.0660   0.0630   0.0667   2.9830   0.9682   2.5740   0.9625 0.4089637 1.365172 
1 1 1   28   28   26 o   2.5147   0.6681   0.0588   0.0457   0.0650   0.0647   0.0526   0.0644   2.5820   0.9517   2.4475   0.9379 0.1345410 1.336169 
1 1 1   28   28   27 o   2.3354   0.6430   0.0418   0.0442   0.0644   0.0619   0.0184   0.0631   2.5558   0.9319   2.1149   0.8862 0.4408467 1.285956 
1 1 1   28   28   28 o   2.8158   0.6217   0.0848   0.0417   0.1280   0.0583   0.0393   0.0598   3.3624   0.8627   2.2693   0.8954 1.093102 1.243329 
1 1 1   28   28   29 o   2.3042   0.6065   0.0315   0.0434  -0.0378   0.0634   0.0926   0.0595   1.7236   0.7934   2.8848   0.9177 -1.161198 1.213092 
1 1 1   28   29    0 o   1.8960   0.8624   0.0241   0.1025   0.0241   0.1025   0.0241   0.1025   1.8960   1.2197   1.8960   1.2197 0.000000 0.000000 
1 1 1   28   29    1 o   2.3016   0.7363  -0.0293   0.0733  -0.0568   0.1051  -0.0034   0.1023   2.1864   1.0123   2.4168   1.0695 -0.2303989 1.472590 
1 1 1   28   29    2 o   2.4507   0.7559   0.0009   0.0714   0.0442   0.1013  -0.0420   0.1008   2.6969   1.1260   2.2044   1.0088 0.4924960 1.511806 
1 1 1   28   29    3 o   2.7265   0.7954   0.0485   0.0708   0.0741   0.1002   0.0229   0.1002   2.9038   1.1546   2.5492   1.0942 0.3546083 1.590754 
1 1 1   28   29    4 o   2.8803   0.8114   0.0639   0.0719   0.1133   0.1048   0.0200   0.0988   3.2426   1.2076   2.5179   1.0839 0.7246714 1.622724 
1 1 1   28   29    5 o   4.0533   0.7976   0.1956   0.0699   0.1289   0.0975   0.2659   0.1002   3.3580   1.1749   4.7486   1.0789 -1.390578 1.595132 
1 1 1   28   29    6 o   2.3962   0.7519  -0.0100   0.0729   0.0207   0.1010  -0.0435   0.1055   2.5427   1.0951   2.2497   1.0305 0.2930374 1.503752 
1 1 1   28   29    7 o   2.5519   0.7845   0.0056   0.0762  -0.0389   0.1055   0.0540   0.1102   2.2715   1.0365   2.8324   1.1779 -0.5608480 1.569033 
1 1 1   28   29    8 o   2.1611   0.7175  -0.0869   0.0788  -0.1214   0.1068  -0.0457   0.1168   1.9619   0.9419   2.3603   1.0825 -0.3984020 1.434913 
1 1 1   28   29    9 o   2.2274   0.7224  -0.0472   0.0736  -0.0762   0.1028  -0.0167   0.1054   2.0777   0.9745   2.3770   1.0666 -0.2992663 1.444713 
1 1 1   28   29   10 o   2.5244   0.7703  -0.0062   0.0761   0.0775   0.1061  -0.0948   0.1092   2.9672   1.1856   2.0815   0.9838 0.8856575 1.540659 
1 1 1   28   29   11 o   2.6587   0.7737   0.0454   0.0669   0.0708   0.0943   0.0197   0.0950   2.8387   1.1227   2.4786   1.0647 0.3601348 1.547311 
1 1 1   28   29   12 o   3.0297   0.8215   0.0912   0.0696   0.0948   0.0940   0.0867   0.1035   3.0393   1.1417   3.0201   1.1815 0.1915979E-01 1.643000 
1 1 1   28   29   13 o   3.0708   0.8020   0.0966   0.0667   0.1316   0.0934   0.0601   0.0954   3.3778   1.1520   2.7639   1.1160 0.6139302 1.603903 
1 1 1   28   29   14 o   2.8640   0.7705   0.0795   0.0612   0.0868   0.0868   0.0724   0.0862   2.9310   1.0976   2.7970   1.0816 0.1340170 1.541012 
1 1 1   28   29   15 f   2.6780   0.7490   0.0596   0.0598   0.0716   0.0827   0.0466   0.0866   2.7669   1.0620   2.5890   1.0563 0.1778595 1.497918 
1 1 1   28   29   16 o   2.1868   0.6833  -0.0070   0.0589   0.0064   0.0826  -0.0209   0.0842   2.2606   0.9821   2.1131   0.9504 0.1474407 1.366659 
1 1 1   28   29   17 o   2.6015   0.7294   0.0549   0.0564   0.0488   0.0778   0.0616   0.0818   2.5304   1.0134   2.6727   1.0495 -0.1422944 1.458886 
1 1 1   28   29   18 o   3.8137   0.6722   0.1673   0.0530   0.1080   0.0739   0.2301   0.0760   3.0977   1.0249   4.5298   0.8701 -1.432048 1.344424 
1 1 1   28   29   19 o   5.4567   0.4680   0.3140   0.0511   0.3117   0.0721   0.3164   0.0723   5.4355   0.6636   5.4779   0.6602 -0.4243135E-01 0.9360740 
1 1 1   28   29   20 o   2.6729   0.6987   0.0635   0.0520   0.0202   0.0731   0.1078   0.0740   2.2503   0.9491   3.0955   1.0257 -0.8452313 1.397399 
1 1 1   28   29   21 o   2.6203   0.7125   0.0611   0.0531   0.0436   0.0770   0.0770   0.0733   2.4789   1.0020   2.7616   1.0133 -0.2827764 1.425060 
1 1 1   28   29   22 o   4.1832   0.5827   0.1948   0.0469   0.1937   0.0638   0.1962   0.0691   4.1856   0.7904   4.1808   0.8564 0.4731655E-02 1.165390 
1 1 1   28   29   23 o   2.2978   0.6610   0.0325   0.0481   0.0482   0.0673   0.0162   0.0687   2.4291   0.9522   2.1664   0.9170 0.2627726 1.321965 
1 1 1   28   29   24 o   2.9084   0.6836   0.0924   0.0465   0.0796   0.0637   0.1070   0.0682   2.7394   0.9500   3.0775   0.9833 -0.3380723 1.367275 
1 1 1   28   29   25 o   2.8329   0.6921   0.0858   0.0484   0.0646   0.0704   0.1048   0.0665   2.6172   0.9870   3.0486   0.9706 -0.4313755 1.384215 
1 1 1   28   30    0 o   1.6206   0.7458   0.0079   0.0799   0.0079   0.0799   0.0079   0.0799   1.6206   1.0547   1.6206   1.0547 0.000000 0.000000 
1 1 1   28   30    1 o   3.3910   0.7676   0.1337   0.0588   0.1306   0.0828   0.1367   0.0835   3.3582   1.0841   3.4238   1.0869 -0.6555963E-01 1.535159 
1 1 1   28   30    2 o   2.3520   0.7075   0.0155   0.0592   0.0447   0.0846  -0.0125   0.0830   2.5571   1.0441   2.1468   0.9551 0.4102812 1.415054 
1 1 1   28   30    3 o   2.1656   0.6815  -0.0125   0.0596  -0.0095   0.0866  -0.0151   0.0823   2.2083   0.9797   2.1228   0.9476 0.8555627E-01 1.363025 
1 1 1   28   30    4 o   2.0499   0.6606  -0.0349   0.0602  -0.0356   0.0865  -0.0341   0.0837   2.0644   0.9411   2.0353   0.9272 0.2916384E-01 1.321137 
1 1 1   28   30    5 o   2.4298   0.7230   0.0172   0.0615   0.0673   0.0895  -0.0275   0.0846   2.7775   1.0956   2.0820   0.9437 0.6954844 1.445979 
1 1 1   28   30    6 o   4.9880   0.5941   0.2767   0.0565   0.2033   0.0790   0.3536   0.0808   4.2036   0.9602   5.7724   0.7000 -1.568873 1.188265 
1 1 1   28   30    7 o   2.6427   0.7353   0.0544   0.0590   0.0900   0.0812   0.0146   0.0859   2.9331   1.0674   2.3523   1.0116 0.5808513 1.470621 
1 1 1   28   30    8 o   2.4511   0.7409   0.0176   0.0639  -0.0034   0.0842   0.0460   0.0981   2.2183   0.9774   2.6839   1.1137 -0.4655783 1.481754 
1 1 1   28   30    9 o   2.3917   0.7168   0.0195   0.0602   0.0466   0.0861  -0.0064   0.0841   2.5848   1.0538   2.1987   0.9719 0.3861187 1.433577 
1 1 1   28   30   10 o   2.1923   0.6814  -0.0063   0.0583  -0.0314   0.0814   0.0201   0.0835   2.0204   0.9189   2.3641   1.0064 -0.3437908 1.362746 
1 1 1   28   30   11 o   4.6018   0.6113   0.2427   0.0539   0.3315   0.0757   0.1516   0.0767   5.6003   0.6756   3.6034   1.0189 1.996858 1.222528 
1 1 1   28   30   12 f   2.3857   0.7004   0.0298   0.0554   0.0473   0.0776   0.0115   0.0792   2.5157   1.0102   2.2556   0.9706 0.2600632 1.400879 
1 1 1   28   30   13 o   2.8293   0.7300   0.0821   0.0538   0.0776   0.0756   0.0866   0.0765   2.7814   1.0277   2.8772   1.0371 -0.9587002E-01 1.460052 
1 1 1   28   30   14 o   2.8672   0.6574   0.0723   0.0510   0.1617   0.0732  -0.0120   0.0711   3.7377   0.9710   1.9966   0.8866 1.741080 1.314869 
1 1 1   28   30   15 o   2.7094   0.7021   0.0732   0.0500   0.0624   0.0709   0.0839   0.0706   2.5988   0.9872   2.8200   0.9985 -0.2212386 1.404148 
1 1 1   28   30   16 o   2.4427   0.6745   0.0472   0.0484   0.0688   0.0680   0.0251   0.0690   2.6435   0.9750   2.2419   0.9322 0.4016032 1.348914 
1 1 1   28   30   17 o   4.4002   0.5558   0.2114   0.0478   0.2169   0.0663   0.2054   0.0690   4.5071   0.7360   4.2932   0.8330 0.2139277 1.111550 
1 1 1   28   30   18 o   3.6471   0.6180   0.1511   0.0446   0.1630   0.0624   0.1387   0.0636   3.8089   0.8418   3.4853   0.9049 0.3235948 1.235904 
1 1 1   28   30   19 o   1.6908   0.5588  -0.0526   0.0469  -0.0568   0.0669  -0.0486   0.0659   1.6772   0.7865   1.7044   0.7939 -0.2718973E-01 1.117548 
1 1 1   28   30   20 o   2.6316   0.7161   0.0569   0.0544   0.0934   0.0796   0.0250   0.0746   2.9594   1.0588   2.3038   0.9644 0.6555214 1.432238 
1 1 1   28   31    0 o   1.6521   0.7451   0.0188   0.0747   0.0188   0.0747   0.0188   0.0747   1.6521   1.0537   1.6521   1.0537 0.000000 0.000000 
1 1 1   28   31    1 f   3.1757   0.7152   0.1144   0.0534   0.1510   0.0727   0.0717   0.0787   3.6092   0.9816   2.7422   1.0404 0.8670051 1.430344 
1 1 1   28   31    2 o   2.4388   0.6970   0.0403   0.0530   0.0235   0.0746   0.0575   0.0753   2.2919   0.9620   2.5856   1.0087 -0.2937517 1.393900 
1 1 1   28   31    3 o   2.8318   0.7057   0.0849   0.0499   0.0791   0.0698   0.0909   0.0712   2.7642   0.9912   2.8994   1.0049 -0.1351531 1.411487 
1 1 1   28   31    4 o   2.2655   0.6696   0.0233   0.0509   0.0121   0.0716   0.0347   0.0725   2.1707   0.9281   2.3603   0.9654 -0.1896360 1.339161 
1 1 1   28   31    5 o   2.5140   0.6901   0.0542   0.0497   0.0545   0.0714   0.0540   0.0692   2.5260   0.9831   2.5019   0.9687 0.2415133E-01 1.380190 
1 1 1   28   31    6 o   2.5807   0.6957   0.0609   0.0499   0.0556   0.0723   0.0657   0.0689   2.5435   0.9894   2.6180   0.9784 -0.7448983E-01 1.391474 
1 1 1   28   31    7 o   2.0637   0.6291   0.0043   0.0475  -0.0098   0.0661   0.0193   0.0682   1.9416   0.8594   2.1858   0.9190 -0.2442272 1.258207 
1 1 1   28   31    8 o   4.1757   0.5561   0.1948   0.0447   0.2555   0.0631   0.1337   0.0633   4.9303   0.6402   3.4211   0.9094 1.509183 1.112121 
1 1 1   28   31    9 o   2.6179   0.6805   0.0662   0.0470   0.0532   0.0639   0.0814   0.0693   2.4490   0.9351   2.7867   0.9890 -0.3377719 1.361061 
1 1 1   28   31   10 o   2.1076   0.6235   0.0187   0.0440   0.0190   0.0614   0.0184   0.0632   2.0985   0.8765   2.1166   0.8870 -0.1807380E-01 1.246977 
1 1 1   28   31   11 o   1.8156   0.5772  -0.0218   0.0443  -0.0038   0.0620  -0.0406   0.0633   1.9246   0.8434   1.7066   0.7883 0.2180285 1.154444 
1 1 1   28   31   12 o   2.2076   0.6261   0.0282   0.0439   0.0587   0.0600  -0.0069   0.0643   2.4786   0.9160   1.9365   0.8536 0.5420448 1.252112 
1 1 1   28   31   13 o   2.2877   0.7016   0.0065   0.0600  -0.0228   0.0914   0.0287   0.0795   2.1902   0.9874   2.3853   0.9968 -0.1950321 1.403106 
1 1 1   29    1    0 o   19.393   3.8160   4.5483   1.8087   4.5483   1.8087   4.5483   1.8087   19.393   5.3967   19.393   5.3967 0.000000 0.000000 
1 1 1   29    1    1 o   58.142   1.1264   33.824   1.3094   32.763   1.8366   34.921   1.8675   57.215   1.6050   59.070   1.5807 -1.854748 2.252707 
1 1 1   29    1    2 o   57.336   1.2197   32.819   1.3910   32.103   1.8627   33.721   2.0914   56.634   1.6445   58.039   1.8017 -1.405106 2.439407 
1 1 1   29    1    3 o  160.573   1.0146  257.821   3.2562  252.926   4.5103  263.150   4.7059  158.983   1.4185  162.162   1.4510 -3.178696 2.029160 
1 1 1   29    1    4 o   79.977   1.0877   64.028   1.7377   64.298   2.4019   63.731   2.5172   80.156   1.4982   79.798   1.5772 0.3572617 2.175390 
1 1 1   29    1    5 o  134.632   1.0962  181.495   2.9498  178.420   4.2267  184.416   4.1187  133.517   1.5828  135.746   1.5171 -2.229446 2.192445 
1 1 1   29    1    6 o   93.877   0.9592   88.220   1.7965   87.700   2.6314   88.674   2.4587   93.616   1.4054   94.139   1.3059 -0.5227737 1.918476 
1 1 1   29    1    7 o   92.366   0.9094   85.370   1.6798   85.951   2.3679   84.781   2.3834   92.683   1.2774   92.049   1.2947 0.6340866 1.818792 
1 1 1   29    1    8 o  179.277   1.1527  321.712   4.1328  322.149   5.8835  321.286   5.8065  179.397   1.6398  179.158   1.6205 0.2382660 2.305416 
1 1 1   29    1    9 o  102.934   0.9837  106.022   2.0248  108.180   2.8770  103.904   2.8503  103.972   1.3835  101.895   1.3986 2.076630 1.967311 
1 1 1   29    1   10 o   45.808   1.2375   21.012   1.1336   21.171   1.5924   20.849   1.6140   45.985   1.7315   45.632   1.7685 0.3523369 2.475003 
1 1 1   29    1   11 f   35.087   1.5125   12.331   1.0612   12.612   1.5137   12.059   1.4882   35.481   2.1331   34.693   2.1448 0.7873268 3.024947 
1 1 1   29    1   12 o  101.723   0.8678  103.543   1.7654  104.058   2.4941  103.026   2.4992  101.977   1.2229  101.470   1.2315 0.5073471 1.735516 
1 1 1   29    1   13 o   40.891   1.2908   16.756   1.0536   15.477   1.4825   18.062   1.4976   39.310   1.8856   42.471   1.7631 -3.160824 2.581526 
1 1 1   29    1   14 o   27.143   1.8279   7.3780   0.9904   7.5618   1.4536   7.2187   1.3531   27.456   2.6470   26.830   2.5216 0.6263256 3.655860 
1 1 1   29    1   15 o  124.353   0.8714  154.741   2.1671  154.619   3.0448  154.867   3.0851  124.303   1.2247  124.402   1.2400 -0.9841156E-01 1.742832 
1 1 1   29    1   16 o  141.579   0.9119  200.602   2.5821  201.178   3.6549  200.029   3.6484  141.782   1.2889  141.376   1.2903 0.4056396 1.823806 
1 1 1   29    1   17 f  102.850   0.9298  105.876   1.9126  106.559   2.7005  105.188   2.7092  103.184   1.3086  102.517   1.3213 0.6666107 1.859666 
1 1 1   29    1   18 o   79.390   0.9570   63.029   1.5186   61.494   2.1021   64.704   2.1962   78.381   1.3410   80.399   1.3658 -2.018379 1.914043 
1 1 1   29    1   19 o  101.576   0.8865  103.284   1.8005  101.135   2.5500  105.420   2.5426  100.521   1.2684  102.630   1.2387 -2.109314 1.772912 
1 1 1   29    1   20 o   74.692   0.9415   55.857   1.4039   56.007   1.9289   55.687   2.0472   74.801   1.2893   74.582   1.3724 0.2190933 1.883086 
1 1 1   29    1   21 o   55.017   1.0632   30.305   1.1694   29.129   1.6418   31.516   1.6662   53.933   1.5220   56.100   1.4850 -2.167439 2.126440 
1 1 1   29    1   22 o  127.088   0.9609  161.633   2.4419  165.364   3.4997  158.094   3.4087  128.516   1.3616  125.660   1.3563 2.856308 1.921852 
1 1 1   29    1   23 f   46.634   1.1503   21.796   1.0723   21.422   1.5321   22.156   1.5014   46.240   1.6567   47.029   1.5962 -0.7886047 2.300596 
1 1 1   29    1   24 o   98.584   0.8283   97.255   1.6309   96.691   2.2448   97.886   2.3733   98.284   1.1420   98.884   1.2000 -0.6003952 1.656595 
1 1 1   29    1   25 o   39.239   1.1418   15.452   0.8946   14.849   1.2845   16.020   1.2468   38.492   1.6685   39.986   1.5591 -1.493713 2.283527 
1 1 1   29    1   26 o   35.166   1.1411   12.408   0.8005   12.195   1.1701   12.596   1.0974   34.879   1.6774   35.454   1.5477 -0.5745888 2.282300 
1 1 1   29    1   27 o   32.566   1.1867   10.659   0.7701   9.6164   1.0891   11.701   1.0892   30.965   1.7585   34.166   1.5939 -3.201111 2.373403 
1 1 1   29    1   28 o   57.188   0.7983   32.746   0.9126   32.797   1.3104   32.698   1.2718   57.230   1.1448   57.146   1.1128 0.8406448E-01 1.596509 
1 1 1   29    1   29 o   17.634   1.9433   3.2219   0.6597   2.7370   0.9582   3.6588   0.9096   16.200   3.0689   19.068   2.3850 -2.868029 3.886696 
1 1 1   29    1   30 o   12.132   2.3880   1.4791   0.6302   2.1971   0.9183   0.8401   0.8663   14.450   3.2557   9.8137   3.4945 4.636518 4.776073 
1 1 1   29    1   31 o   40.134   0.8695   16.115   0.6960   16.437   1.0279   15.844   0.9457   40.500   1.2690   39.768   1.1891 0.7320251 1.739025 
1 1 1   29    1   32 o   52.159   0.7286   27.247   0.7600   27.635   1.0774   26.863   1.0723   52.529   1.0255   51.789   1.0353 0.7394714 1.457204 
1 1 1   29    1   33 o   28.654   1.0591   8.2448   0.6064   8.1185   0.8715   8.3633   0.8444   28.439   1.5323   28.869   1.4625 -0.4305344 2.118208 
1 1 1   29    1   34 o   67.355   0.6661   45.449   0.8966   45.110   1.2913   45.766   1.2458   67.109   0.9621   67.600   0.9214 -0.4907150 1.332148 
1 1 1   29    1   35 o   11.578   2.1918   1.4143   0.5169   1.3786   0.7592   1.4452   0.7058   11.458   3.1945   11.697   3.0020 -0.2395201 4.383685 
1 1 1   29    1   36 o   35.125   0.7915   12.345   0.5552   12.881   0.8122   11.875   0.7607   35.838   1.1331   34.412   1.1053 1.426041 1.582917 
1 1 1   29    1   37 o   22.130   1.3204   5.0529   0.5676   5.5194   0.7425   4.3971   0.8805   23.415   1.5856   20.846   2.1119 2.569115 2.640819 
1 1 1   29    1   38 o   20.852   1.2081   4.4076   0.5003   4.6134   0.6790   4.1632   0.7400   21.399   1.5866   20.305   1.8223 1.094721 2.416221 
1 1 1   29    1   39 o   20.861   1.1451   4.4211   0.4741   4.8010   0.6517   3.9940   0.6910   21.833   1.4924   19.888   1.7372 1.944359 2.290190 
1 1 1   29    1   40 o   28.246   0.9203   8.0778   0.5148   7.6559   0.7727   8.4146   0.6903   27.564   1.4016   28.928   1.1932 -1.363832 1.840696 
1 1 1   29    1   41 o   37.360   0.6652   14.016   0.4970   14.036   0.7017   13.996   0.7041   37.387   0.9384   37.334   0.9430 0.5336761E-01 1.330376 
1 1 1   29    1   42 o   33.964   0.6523   11.564   0.4415   11.323   0.5966   11.855   0.6564   33.579   0.8883   34.349   0.9555 -0.7692795 1.304666 
1 1 1   29    1   43 o   6.1221   1.8107   0.1016   0.3709   0.2132   0.4791  -0.0654   0.5861   6.2550   2.5110   5.9891   2.6094 0.2659359 3.621389 
1 1 1   29    1   44 o   22.541   0.8344   5.2904   0.3587   5.7486   0.4565   4.5513   0.5798   23.895   0.9552   21.187   1.3683 2.708462 1.668739 
1 1 1   29    1   45 o   10.166   1.6014   1.0948   0.3146   0.9583   0.4106   1.2889   0.4897   9.4160   2.2149   10.917   2.3136 -1.500679 3.202862 
1 1 1   29    1   46 o   37.898   0.4758   14.417   0.3582   14.343   0.4787   14.511   0.5398   37.797   0.6333   37.999   0.7103 -0.2016335 0.9515904 
1 1 1   29    1   47 o   5.2981   1.5151   0.1410   0.2542   0.2637   0.3317  -0.0337   0.3957   5.6760   2.1415   4.9202   2.1439 0.7558208 3.030245 
1 1 1   29    1   48 o   10.977   1.0964   1.2488   0.2361   1.2632   0.3067   1.2279   0.3698   11.092   1.3827   10.863   1.7019 0.2286329 2.192800 
1 1 1   29    1   49 o   9.1108   1.3701   0.9310   0.2443   1.1149   0.3241   0.6890   0.3718   10.356   1.5648   7.8656   2.2496 2.490527 2.740291 
1 1 1   29    1   50 o   11.121   0.9156   1.2958   0.2002   1.4464   0.2711   1.1152   0.2968   11.881   1.1409   10.361   1.4323 1.520213 1.831157 
1 1 1   29    1   51 o   6.8714   1.3205   0.5283   0.1877   0.5990   0.2606   0.4522   0.2705   7.3424   1.7888   6.4005   1.9430 0.9419694 2.641054 
1 1 1   29    1   52 o   4.4260   1.2592   0.1169   0.1706   0.1951   0.2603   0.0580   0.2260   4.8503   1.8788   4.0017   1.6770 0.8486133 2.518387 
1 1 1   29    1   53 o   7.8876   1.0362   0.6743   0.1552   0.7438   0.2455   0.6281   0.2003   8.1866   1.5554   7.5886   1.3696 0.5980377 2.072388 
1 1 1   29    1   54 o   4.6664   1.1905   0.2139   0.1414   0.2773   0.2186   0.1683   0.1854   5.0637   1.7602   4.2692   1.6033 0.7944531 2.380910 
1 1 1   29    1   55 o   8.6796   0.7022   0.7823   0.1213   0.8856   0.1821   0.6998   0.1627   9.1911   0.9904   8.1681   0.9958 1.022993 1.404442 
1 1 1   29    1   56 o   3.7437   1.0426   0.1143   0.1133   0.1020   0.1491   0.1312   0.1745   3.5815   1.4134   3.9060   1.5330 -0.3245420 2.085173 
1 1 1   29    1   57 o   6.7532   0.9569   0.5279   0.1262   0.3772   0.1792   0.6762   0.1778   5.6078   1.5478   7.8986   1.1255 -2.290747 1.913768 
1 1 1   29    1   58 o   4.7699   1.0289   0.2751   0.1076   0.3000   0.1479   0.2471   0.1569   4.9935   1.4158   4.5463   1.4932 0.4472442 2.057717 
1 1 1   29    1   59 o   2.9684   0.8920   0.0304   0.0945  -0.0306   0.1303   0.0982   0.1374   2.5942   1.1737   3.3425   1.3435 -0.7483625 1.783982 
1 1 1   29    1   60 o   6.3563   0.6830   0.4488   0.0826   0.3328   0.1110   0.5928   0.1237   5.3297   1.0790   7.3829   0.8378 -2.053258 1.366066 
1 1 1   29    1   61 o   5.6090   0.6690   0.3501   0.0733   0.3219   0.0981   0.3858   0.1103   5.3203   0.9569   5.8978   0.9354 -0.5775132 1.338087 
1 1 1   29    1   62 o   3.8181   0.8161   0.1725   0.0717   0.1005   0.1017   0.2437   0.1012   3.1229   1.1837   4.5132   1.1237 -1.390394 1.632131 
1 1 1   29    1   63 o   6.0956   0.4849   0.4058   0.0568   0.4590   0.0743   0.3315   0.0879   6.6465   0.5592   5.5448   0.7923 1.101724 0.9698017 
1 1 1   29    1   64 o   2.3207   0.7038   0.0105   0.0588  -0.0136   0.0797   0.0395   0.0872   2.0995   0.9350   2.5420   1.0521 -0.4424720 1.407504 
1 1 1   29    1   65 o   2.7083   0.7289   0.0692   0.0542   0.0755   0.0699   0.0597   0.0860   2.7263   0.9903   2.6903   1.0698 0.3607631E-01 1.457767 
1 1 1   29    1   66 o   2.6830   0.6759   0.0727   0.0458   0.0580   0.0621   0.0902   0.0679   2.4866   0.9288   2.8794   0.9823 -0.3927987 1.351855 
1 1 1   29    1   67 o   2.7646   0.6819   0.0809   0.0460   0.0788   0.0719   0.0823   0.0598   2.7733   1.0050   2.7559   0.9219 0.1742816E-01 1.363776 
1 1 1   29    1   68 o   2.6113   0.6460   0.0692   0.0411   0.0820   0.0648   0.0606   0.0531   2.7722   0.9588   2.4504   0.8660 0.3218322 1.291974 
1 1 1   29    2    0 o   48.743   1.2214   23.861   1.6793   23.861   1.6793   23.861   1.6793   48.743   1.7273   48.743   1.7273 0.000000 0.000000 
1 1 1   29    2    1 o  107.879   0.9228  116.428   1.9877  116.008   2.7315  116.901   2.8979  107.674   1.2684  108.084   1.3406 -0.4096603 1.845559 
1 1 1   29    2    2 o   85.206   0.9199   72.650   1.5675   72.503   2.2280   72.793   2.2059   85.121   1.3087   85.292   1.2931 -0.1704941 1.839823 
1 1 1   29    2    3 o   50.233   1.3172   25.474   1.2969   26.391   1.6919   24.168   2.0194   51.345   1.6476   49.121   2.0555 2.224186 2.634329 
1 1 1   29    2    4 o   65.800   1.0028   43.316   1.3193   42.834   1.8373   43.829   1.8954   65.422   1.4042   66.177   1.4321 -0.7549744 2.005664 
1 1 1   29    2    5 o   53.011   1.1304   28.022   1.1953   25.346   1.6395   31.059   1.7464   50.318   1.6292   55.703   1.5676 -5.384846 2.260884 
1 1 1   29    2    6 o   34.736   1.6256   12.051   1.1273   13.066   1.6462   11.155   1.5469   36.109   2.2795   33.363   2.3182 2.746750 3.251187 
1 1 1   29    2    7 o   60.953   1.0140   37.183   1.2361   36.682   1.7436   37.690   1.7526   60.540   1.4400   61.366   1.4280 -0.8259392 2.028014 
1 1 1   29    2    8 o  102.769   0.9916  105.664   2.0362  104.849   2.8150  106.558   2.9489  102.355   1.3751  103.183   1.4290 -0.8274384 1.983166 
1 1 1   29    2    9 o  100.337   0.9758  100.726   1.9573  104.933   2.7930   96.664   2.7439  102.396   1.3638   98.277   1.3960 4.119301 1.951610 
1 1 1   29    2   10 o   93.979   0.9578   87.980   1.7744   86.044   2.3094   90.770   2.7723   92.728   1.2452   95.229   1.4556 -2.501068 1.915552 
1 1 1   29    2   11 o   53.623   1.0463   28.784   1.1219   28.843   1.5722   28.722   1.6014   53.680   1.4644   53.566   1.4948 0.1140785 2.092535 
1 1 1   29    2   12 o   74.110   0.8913   54.964   1.3211   55.187   1.8636   54.739   1.8730   74.261   1.2547   73.959   1.2662 0.3022766 1.782613 
1 1 1   29    2   13 o  125.700   0.8738  158.117   2.1968  158.249   3.1041  157.985   3.1093  125.752   1.2342  125.647   1.2373 0.1049423 1.747632 
1 1 1   29    2   14 o   15.607   2.7608   2.5478   0.8976   1.4727   1.2703   3.6200   1.2685   12.546   4.2491   18.668   3.5263 -6.121747 5.521698 
1 1 1   29    2   15 o   30.962   1.5223   9.6266   0.9370   10.996   1.3396   8.3151   1.3110   33.126   2.0220   28.798   2.2763 4.327747 3.044616 
1 1 1   29    2   16 o  136.291   0.8775  185.893   2.3916  185.084   3.3535  186.730   3.4116  135.990   1.2330  136.592   1.2488 -0.6017151 1.754946 
1 1 1   29    2   17 o   53.151   1.0862   28.403   1.1493   26.748   1.6765   29.870   1.5787   51.680   1.6220   54.621   1.4451 -2.940418 2.172341 
1 1 1   29    2   18 o  132.675   1.0031  176.231   2.6616  175.615   3.7422  176.863   3.7862  132.441   1.4128  132.910   1.4243 -0.4685669 2.006167 
1 1 1   29    2   19 o   25.501   1.9925   6.5328   1.0160   6.4039   1.4216   6.6673   1.4527   25.244   2.8157   25.758   2.8199 -0.5137024 3.984991 
1 1 1   29    2   20 o  101.229   0.9195  102.461   1.8605  106.493   2.6879   98.753   2.5779  103.139   1.3030   99.320   1.2978 3.818840 1.839058 
1 1 1   29    2   21 o   73.430   1.0063   53.962   1.4582   54.202   2.2560   53.789   1.9111   73.562   1.5334   73.298   1.3037 0.2639313 2.012658 
1 1 1   29    2   22 o   72.135   0.9686   52.105   1.3973   51.719   1.9726   52.495   1.9797   71.866   1.3724   72.404   1.3672 -0.5377808 1.937148 
1 1 1   29    2   23 o  119.946   0.9710  144.015   2.3284  146.465   3.3477  141.720   3.2406  120.932   1.3841  118.960   1.3621 1.972374 1.941925 
1 1 1   29    2   24 o   89.789   0.8449   80.686   1.5170   79.190   2.1188   82.260   2.1729   88.936   1.1912   90.642   1.1986 -1.706512 1.689868 
1 1 1   29    2   25 o   30.125   1.3802   9.1003   0.8313   9.4050   1.1934   8.8131   1.1586   30.615   1.9491   29.635   1.9548 0.9792538 2.760441 
1 1 1   29    2   26 o   36.935   1.0272   13.687   0.7572   13.384   1.0999   13.959   1.0439   36.544   1.5050   37.326   1.3983 -0.7823181 2.054337 
1 1 1   29    2   27 o   10.063   2.5252   0.8463   0.6610   0.3687   0.9639   1.2703   0.9081   8.8420   3.5567   11.284   3.5855 -2.442168 5.050316 
1 1 1   29    2   28 o   15.156   2.1739   2.3735   0.6472   2.9365   0.9307   1.8461   0.9007   17.064   2.7270   13.248   3.3863 3.816166 4.347839 
1 1 1   29    2   29 o   57.441   0.7348   33.038   0.8441   32.844   1.1958   33.232   1.1918   57.271   1.0439   57.610   1.0344 -0.3383141 1.469611 
1 1 1   29    2   30 o   10.980   2.4429   1.2119   0.5994   1.1113   0.8600   1.3070   0.8360   10.661   3.4961   11.298   3.4131 -0.6365652 4.885889 
1 1 1   29    2   31 o   18.328   1.6572   3.4684   0.5900   2.5838   0.8484   4.2966   0.8210   15.989   2.6532   20.666   1.9863 -4.677387 3.314308 
1 1 1   29    2   32 o   55.111   0.6878   30.399   0.7578   31.292   1.0887   29.559   1.0555   55.896   0.9739   54.326   0.9715 1.569794 1.375599 
1 1 1   29    2   33 o   60.569   0.6970   36.694   0.8379   36.315   1.1149   37.186   1.2700   60.216   0.9258   60.921   1.0423 -0.7054939 1.394079 
1 1 1   29    2   34 o   43.417   0.8101   18.894   0.7025   18.786   0.9684   19.014   1.0207   43.288   1.1186   43.545   1.1720 -0.2568512 1.620123 
1 1 1   29    2   35 o   8.1690   2.1766   0.4460   0.5098   0.8217   0.6958   0.0106   0.7490   9.2756   3.1448   7.0623   3.0101 2.213300 4.353242 
1 1 1   29    2   36 o   20.975   1.2026   4.4736   0.4998   4.8743   0.6839   4.0143   0.7323   22.006   1.5540   19.945   1.8357 2.061043 2.405160 
1 1 1   29    2   37 o   47.509   0.6243   22.608   0.5921   22.390   0.8105   22.858   0.8669   47.266   0.8574   47.752   0.9078 -0.4858131 1.248669 
1 1 1   29    2   38 o   36.521   0.6721   13.351   0.4898   13.021   0.6671   13.738   0.7213   36.034   0.9257   37.008   0.9746 -0.9741249 1.344162 
1 1 1   29    2   39 o   45.034   0.5812   20.346   0.5228   20.564   0.7230   20.106   0.7568   45.291   0.7981   44.777   0.8451 0.5136032 1.162438 
1 1 1   29    2   40 o   40.525   0.6898   16.540   0.5451   16.301   0.8708   16.694   0.6989   40.263   1.0814   40.788   0.8568 -0.5247383 1.379675 
1 1 1   29    2   41 o   25.745   0.7753   6.6808   0.3983   6.8651   0.5506   6.4784   0.5770   26.124   1.0538   25.366   1.1374 0.7587280 1.550512 
1 1 1   29    2   42 o   31.674   0.6069   10.080   0.3831   10.092   0.5212   10.066   0.5652   31.700   0.8220   31.648   0.8930 0.5208778E-01 1.213727 
1 1 1   29    2   43 o   43.419   0.5407   18.879   0.4534   18.726   0.5703   19.142   0.7476   43.204   0.6600   43.634   0.8566 -0.4300957 1.081393 
1 1 1   29    2   44 o   14.683   1.0898   2.1734   0.3181   1.9366   0.4241   2.4782   0.4812   13.780   1.5387   15.587   1.5436 -1.807244 2.179551 
1 1 1   29    2   45 o   4.7934   1.5011  -0.1040   0.2843  -0.1001   0.3833  -0.1087   0.4239   4.6758   2.0697   4.9109   2.1747 -0.2350783 3.002126 
1 1 1   29    2   46 o   30.089   0.5068   9.0913   0.3040   8.9004   0.4119   9.3197   0.4506   29.749   0.6923   30.429   0.7403 -0.6803303 1.013579 
1 1 1   29    2   47 o   18.950   0.6910   3.6337   0.2614   3.5642   0.3573   3.7136   0.3835   18.762   0.9521   19.139   1.0018 -0.3765087 1.382063 
1 1 1   29    2   48 o   12.480   0.9386   1.6070   0.2333   1.7050   0.3226   1.4996   0.3377   12.900   1.2505   12.061   1.4002 0.8388624 1.877286 
1 1 1   29    2   49 o   7.3623   1.5277   0.5919   0.2432   0.7640   0.3583   0.4447   0.3313   8.2407   2.1510   6.4839   2.1700 1.756851 3.055404 
1 1 1   29    2   50 o   7.7781   1.4892   0.6968   0.2373   0.7658   0.3071   0.5944   0.3738   8.2901   1.8929   7.2661   2.2996 1.024018 2.978443 
1 1 1   29    2   51 f   7.9006   1.3863   0.7105   0.2177   0.7748   0.3225   0.6567   0.2952   8.2210   1.9819   7.5802   1.9390 0.6407390 2.772684 
1 1 1   29    2   52 o   9.0633   1.1234   0.8743   0.1967   1.1020   0.3090   0.7192   0.2550   10.116   1.5271   8.0104   1.6480 2.105742 2.246794 
1 1 1   29    2   53 o   12.039   0.6805   1.5036   0.1636   1.4763   0.2367   1.5285   0.2263   11.921   0.9930   12.157   0.9307 -0.2367382 1.360947 
1 1 1   29    2   54 o   12.989   0.5449   1.7349   0.1414   1.8271   0.2011   1.6447   0.1989   13.339   0.7539   12.640   0.7870 0.6982555 1.089817 
1 1 1   29    2   55 f   5.9739   1.1243   0.4213   0.1344   0.4255   0.1707   0.4144   0.2183   6.0828   1.4260   5.8650   1.7386 0.2178173 2.248610 
1 1 1   29    2   56 f   7.6800   0.6628   0.6182   0.1003   0.5960   0.1301   0.6506   0.1574   7.5429   0.8624   7.8172   1.0066 -0.2743511 1.325535 
1 1 1   29    2   57 o   3.6394   1.0191   0.1141   0.1109   0.1405   0.1570   0.0879   0.1565   3.8005   1.4619   3.4783   1.4201 0.3221674 2.038100 
1 1 1   29    2   58 o   3.7051   0.9707   0.1488   0.0956   0.1399   0.1343   0.1580   0.1360   3.6352   1.3648   3.7750   1.3807 -0.1397750 1.941387 
1 1 1   29    2   59 o   5.5778   0.8153   0.3717   0.0879   0.4023   0.1212   0.3378   0.1275   5.8890   1.0688   5.2665   1.2315 0.6224523 1.630649 
1 1 1   29    2   60 f   3.2544   0.8898   0.1091   0.0824   0.1102   0.1140   0.1079   0.1192   3.2515   1.2470   3.2573   1.2695 -0.5796194E-02 1.779534 
1 1 1   29    2   61 o   2.8627   0.8204   0.0591   0.0747   0.0178   0.1035   0.1039   0.1078   2.5492   1.1034   3.1762   1.2143 -0.6269557 1.640710 
1 1 1   29    2   62 o   3.0195   0.7703   0.0799   0.0679   0.1669   0.0933  -0.0176   0.0989   3.7364   1.1428   2.3026   1.0331 1.433746 1.540527 
1 1 1   29    2   63 o   4.6120   0.6487   0.2369   0.0587   0.1952   0.0800   0.2855   0.0864   4.1033   0.9859   5.1206   0.8434 -1.017337 1.297442 
1 1 1   29    2   64 o   4.3227   0.5967   0.1991   0.0501   0.1449   0.0651   0.2778   0.0784   3.5601   0.9111   5.0853   0.7709 -1.525212 1.193447 
1 1 1   29    2   65 o   2.7180   0.7360   0.0637   0.0584   0.0206   0.0848   0.1025   0.0805   2.3809   1.0136   3.0551   1.0674 -0.6742113 1.471978 
1 1 1   29    2   66 o   2.2586   0.6669   0.0243   0.0499   0.0251   0.0762   0.0237   0.0659   2.3221   0.9734   2.1950   0.9119 0.1270843 1.333853 
1 1 1   29    2   67 o   2.0975   0.6206   0.0143   0.0452  -0.0235   0.0694   0.0421   0.0596   1.8996   0.8581   2.2955   0.8969 -0.3958925 1.241295 
1 1 1   29    2   68 o   2.2028   0.6418   0.0117   0.0438  -0.0135   0.0528   0.0672   0.0783   1.7083   0.7609   2.6973   1.0338 -0.9889977 1.283601 
1 1 1   29    3    0 o  133.114   1.1711  177.380   4.4077  177.380   4.4077  177.380   4.4077  133.114   1.6562  133.114   1.6562 0.000000 0.000000 
1 1 1   29    3    1 o  130.169   0.9645  169.860   2.4989  172.645   3.3872  166.534   3.7017  131.347   1.2894  128.991   1.4349 2.356552 1.929088 
1 1 1   29    3    2 o   92.698   0.9042   85.812   1.6715   83.792   2.2677   88.216   2.4735   91.507   1.2391   93.888   1.3173 -2.380554 1.808463 
1 1 1   29    3    3 o   56.638   1.0505   32.106   1.1895   33.415   1.6928   30.830   1.6718   57.778   1.4649   55.497   1.5062 2.281025 2.101082 
1 1 1   29    3    4 o   30.964   1.6869   9.6778   1.0365   10.876   1.4498   8.4251   1.4825   32.943   2.2004   28.984   2.5575 3.959055 3.373805 
1 1 1   29    3    5 o  102.947   0.8676  106.054   1.7863  106.318   2.5171  105.786   2.5355  103.077   1.2210  102.818   1.2330 0.2588882 1.735253 
1 1 1   29    3    6 o   45.630   1.2505   20.897   1.1382   20.061   1.6507   21.654   1.5714   44.755   1.8441   46.504   1.6896 -1.748734 2.501081 
1 1 1   29    3    7 o   16.947   2.7537   2.9396   0.9606   1.7379   1.3333   4.2366   1.3852   13.364   4.3531   20.530   3.3735 -7.166044 5.507314 
1 1 1   29    3    8 o   54.003   1.0356   29.196   1.1183   29.482   1.5714   28.902   1.5918   54.272   1.4477   53.734   1.4812 0.5376587 2.071178 
1 1 1   29    3    9 o   29.277   1.6539   8.5901   0.9682   8.4071   1.3530   8.7822   1.3862   28.958   2.3361   29.597   2.3417 -0.6386127 3.307753 
1 1 1   29    3   10 o  135.105   0.9094  182.645   2.4537  182.064   3.3774  183.294   3.5709  134.880   1.2520  135.329   1.3193 -0.4490814 1.818823 
1 1 1   29    3   11 o   67.988   0.8931   46.235   1.2141   44.865   1.6948   47.678   1.7400   66.955   1.2657   69.022   1.2605 -2.067581 1.786239 
1 1 1   29    3   12 o   47.967   1.0584   23.021   1.0146   24.311   1.4529   21.793   1.4175   49.278   1.4741   46.655   1.5192 2.623337 2.116828 
1 1 1   29    3   13 o   50.274   1.1039   25.025   1.0994   27.303   1.7006   23.390   1.4410   52.214   1.6285   48.334   1.4907 3.880199 2.207742 
1 1 1   29    3   14 o  135.605   0.9113  184.057   2.4715  184.397   3.5073  183.721   3.4833  135.729   1.2920  135.481   1.2855 0.2483063 1.822614 
1 1 1   29    3   15 o   99.638   0.8794   99.345   1.7519  100.346   2.5102   98.395   2.4463  100.127   1.2535   99.150   1.2336 0.9768600 1.758704 
1 1 1   29    3   16 o   37.034   1.3885   13.743   1.0276   13.007   1.4396   14.508   1.4674   36.021   1.9982   38.047   1.9284 -2.026051 2.776977 
1 1 1   29    3   17 o   30.546   1.5517   9.3764   0.9461   8.9835   1.3628   9.7417   1.3144   29.923   2.2772   31.168   2.1085 -1.244476 3.103482 
1 1 1   29    3   18 o   35.741   1.3246   12.810   0.9452   12.706   1.3754   12.902   1.3010   35.602   1.9316   35.881   1.8130 -0.2789536 2.649195 
1 1 1   29    3   19 o   97.725   0.8785   95.595   1.7169   93.964   2.4154   97.260   2.4408   96.883   1.2466   98.568   1.2381 -1.684959 1.756956 
1 1 1   29    3   20 o  104.137   0.9389  108.586   1.9554  108.694   2.7751  108.479   2.7556  104.188   1.3318  104.086   1.3237 0.1024017 1.877715 
1 1 1   29    3   21 o  146.705   1.0710  215.588   3.1423  217.831   4.4720  213.400   4.4163  147.458   1.5164  145.951   1.5129 1.506897 2.142056 
1 1 1   29    3   22 o   81.839   0.8561   67.064   1.4009   67.350   1.9636   66.768   1.9992   82.018   1.1971   81.660   1.2241 0.3573761 1.712154 
1 1 1   29    3   23 o  105.599   0.9078  111.735   1.8994  112.105   2.5218  111.249   2.8873  105.812   1.1917  105.386   1.3699 0.4261932 1.815651 
1 1 1   29    3   24 o   43.758   1.0797   19.188   0.9448   19.611   1.3445   18.776   1.3280   44.234   1.5197   43.282   1.5341 0.9523697 2.159393 
1 1 1   29    3   25 o   50.097   0.8946   25.108   0.8957   24.186   1.2411   26.110   1.2940   49.138   1.2629   51.055   1.2673 -1.917339 1.789105 
1 1 1   29    3   26 o   32.537   1.1788   10.622   0.7666   10.161   1.0817   11.087   1.0866   31.825   1.6995   33.248   1.6341 -1.422861 2.357670 
1 1 1   29    3   27 o   24.632   1.4054   6.1015   0.6886   6.0410   1.0258   6.1511   0.9291   24.515   2.0922   24.750   1.8770 -0.2347336 2.810758 
1 1 1   29    3   28 o   81.150   0.6905   65.908   1.1201   65.193   1.5553   66.679   1.6145   80.694   0.9637   81.606   0.9892 -0.9121094 1.381029 
1 1 1   29    3   29 o   10.980   2.4762   1.2041   0.6177   1.3855   0.8473   0.9982   0.9025   11.585   3.4229   10.375   3.5790 1.209844 4.952333 
1 1 1   29    3   30 o   9.4633   2.3976   0.7708   0.5832   0.9634   0.7978   0.5497   0.8547   10.028   3.3674   8.8982   3.4140 1.130247 4.795266 
1 1 1   29    3   31 o   24.815   1.1993   6.1982   0.5931   6.3209   0.8100   6.0563   0.8708   25.086   1.6144   24.544   1.7740 0.5419922 2.398634 
1 1 1   29    3   32 o   10.800   2.2142   1.1246   0.5415   0.5140   0.7356   1.8469   0.8000   8.3833   3.1814   13.216   3.0805 -4.832991 4.428426 
1 1 1   29    3   33 f   29.987   0.9394   9.0439   0.5620   9.3347   0.7757   8.7225   0.8153   30.501   1.2715   29.474   1.3831 1.026379 1.878767 
1 1 1   29    3   34 o   30.428   0.9151   9.3031   0.5565   9.5342   0.7794   9.0628   0.7949   30.817   1.2645   30.040   1.3231 0.7771015 1.830195 
1 1 1   29    3   35 o   22.873   1.0967   5.2761   0.5004   5.4220   0.6892   5.1134   0.7276   23.214   1.4845   22.531   1.6146 0.6827507 2.193368 
1 1 1   29    3   36 o   55.960   0.5732   31.380   0.6407   31.411   0.8839   31.345   0.9300   55.993   0.7893   55.928   0.8314 0.6496429E-01 1.146395 
1 1 1   29    3   37 o   9.2938   2.0684   0.8359   0.4386   0.5417   0.5882   1.2042   0.6582   7.9307   2.8739   10.657   2.9755 -2.726062 4.136760 
1 1 1   29    3   38 o   45.604   0.5814   20.850   0.5296   20.764   0.7294   20.946   0.7701   45.508   0.8014   45.700   0.8426 -0.1918373 1.162829 
1 1 1   29    3   39 o   10.884   1.7975   1.2853   0.3865   1.5033   0.5282   1.0342   0.5669   11.924   2.2967   9.8451   2.7657 2.078648 3.595041 
1 1 1   29    3   40 o   43.144   0.5431   18.647   0.4681   18.104   0.6448   19.251   0.6808   42.483   0.7589   43.805   0.7771 -1.321369 1.086141 
1 1 1   29    3   41 o   12.850   1.3553   1.6934   0.3475   1.7821   0.4852   1.5999   0.4981   13.209   1.8366   12.492   1.9936 0.7166471 2.710634 
1 1 1   29    3   42 o   26.774   0.6892   7.2189   0.3691   7.2566   0.5237   7.1818   0.5201   26.843   0.9755   26.705   0.9739 0.1383381 1.378416 
1 1 1   29    3   43 o   38.240   0.5105   14.677   0.3900   14.494   0.5373   14.882   0.5669   37.991   0.7072   38.489   0.7364 -0.4986839 1.020975 
1 1 1   29    3   44 o   17.051   0.9346   3.0045   0.3128   3.2995   0.4187   2.6317   0.4707   18.047   1.1601   16.056   1.4657 1.990885 1.869204 
1 1 1   29    3   45 o   33.162   0.4796   11.050   0.3180   10.805   0.4423   11.312   0.4575   32.783   0.6746   33.541   0.6820 -0.7586670 0.9592652 
1 1 1   29    3   46 o   8.5568   1.4629   0.8021   0.2478   0.8731   0.3576   0.7364   0.3438   8.9285   2.0454   8.1851   2.0922 0.7434177 2.925886 
1 1 1   29    3   47 o   6.3134   1.4786   0.4031   0.2259   0.5588   0.3152   0.2387   0.3239   7.1467   2.0801   5.4801   2.1019 1.666626 2.957132 
1 1 1   29    3   48 o   20.098   0.5475   4.0842   0.2200   4.1020   0.3080   4.0656   0.3144   20.146   0.7645   20.050   0.7840 0.9523010E-01 1.095072 
1 1 1   29    3   49 o   9.9103   0.9488   1.0231   0.1873   1.0929   0.2606   0.9484   0.2694   10.281   1.2674   9.5396   1.4122 0.7414989 1.897512 
1 1 1   29    3   50 o   4.9591   1.3607   0.1410   0.2052   0.3764   0.3059  -0.0515   0.2766   5.9619   2.0810   3.9563   1.7537 2.005652 2.721451 
1 1 1   29    3   51 o   13.413   0.8020   1.9065   0.2099   1.6851   0.3221   2.0701   0.2768   12.655   1.2724   14.172   0.9766 -1.516564 1.604016 
1 1 1   29    3   52 o   9.3610   1.0447   0.9595   0.1810   0.9581   0.3050   0.9603   0.2248   9.1725   1.7261   9.5496   1.1773 -0.3770742 2.089363 
1 1 1   29    3   53 o   8.7220   0.8432   0.8109   0.1464   0.8059   0.2168   0.8152   0.1986   8.6704   1.2503   8.7735   1.1316 -0.1031084 1.686384 
1 1 1   29    3   54 o   10.152   0.6658   1.0891   0.1329   0.8635   0.1872   1.3183   0.1886   9.0341   1.0358   11.270   0.8368 -2.236197 1.331617 
1 1 1   29    3   55 o   7.0886   0.8302   0.5672   0.1109   0.4122   0.1607   0.7083   0.1534   5.9810   1.3717   8.1962   0.9357 -2.215205 1.660416 
1 1 1   29    3   56 o   12.426   0.3701   1.6689   0.0815   1.8038   0.0976   1.3589   0.1479   13.366   0.3650   11.486   0.6440 1.880485 0.7402523 
1 1 1   29    3   57 o   2.5003   0.7896  -0.0294   0.0835   0.0365   0.0999  -0.1826   0.1523   2.6903   1.1205   2.3103   1.1130 0.3800883 1.579272 
1 1 1   29    3   58 o   5.7842   0.8483   0.4017   0.0946   0.4295   0.1285   0.3687   0.1399   6.0875   1.0953   5.4809   1.2956 0.6066246 1.696500 
1 1 1   29    3   59 o   3.7678   0.9401   0.1700   0.0906   0.2178   0.1250   0.1171   0.1314   4.1626   1.3308   3.3729   1.3283 0.7897062 1.880255 
1 1 1   29    3   60 o   3.3308   0.8912   0.1165   0.0837   0.1594   0.1152   0.0685   0.1218   3.6564   1.2770   3.0052   1.2434 0.6511064 1.782348 
1 1 1   29    3   61 o   4.9396   0.7248   0.2835   0.0693   0.3052   0.0977   0.2615   0.0982   5.1624   0.9821   4.7169   1.0661 0.4455228 1.449574 
1 1 1   29    3   62 o   5.2541   0.5788   0.2996   0.0606   0.3052   0.0825   0.2931   0.0891   5.3284   0.7746   5.1799   0.8604 0.1485281 1.157686 
1 1 1   29    3   63 o   1.7634   0.6011  -0.1219   0.0634  -0.0804   0.0921  -0.1594   0.0874   1.9290   0.9090   1.5977   0.7868 0.3313720 1.202230 
1 1 1   29    3   64 o   2.3423   0.6848   0.0303   0.0525   0.0409   0.0722   0.0185   0.0764   2.4100   0.9717   2.2746   0.9653 0.1353824 1.369680 
1 1 1   29    3   65 o   3.2821   0.7138   0.1232   0.0508   0.1275   0.0792   0.1202   0.0663   3.3222   1.0589   3.2420   0.9575 0.8019209E-01 1.427598 
1 1 1   29    3   66 o   5.8100   0.3647   0.3475   0.0412   0.3543   0.0667   0.3432   0.0524   5.8349   0.5715   5.7851   0.4531 0.4977226E-01 0.7293362 
1 1 1   29    3   67 o   2.1156   0.6193   0.0168   0.0430   0.0459   0.0656  -0.0051   0.0569   2.3915   0.9395   1.8396   0.8073 0.5519087 1.238689 
1 1 1   29    4    0 o  166.900   0.9953  278.747   4.6978  278.747   4.6978  278.747   4.6978  166.900   1.4076  166.900   1.4076 0.000000 0.000000 
1 1 1   29    4    1 f   18.164   2.6873   3.4645   0.9466   2.9073   1.3452   4.0110   1.3323   16.654   4.0680   19.673   3.5125 -3.018986 5.374640 
1 1 1   29    4    2 o   55.443   1.2512   29.871   1.2920   28.394   1.5471   33.274   2.3487   53.259   1.4524   57.627   2.0378 -4.367859 2.502483 
1 1 1   29    4    3 o   20.080   2.4036   4.1105   0.9441   4.4020   1.3597   3.8391   1.3119   20.928   3.2485   19.233   3.5436 1.694910 4.807255 
1 1 1   29    4    4 o   94.301   0.8542   88.937   1.6104   87.155   2.2397   90.846   2.3172   93.324   1.2000   95.279   1.2160 -1.954826 1.708381 
1 1 1   29    4    5 o   46.696   1.1015   21.845   1.0279   22.766   1.4508   20.917   1.4566   47.686   1.5212   45.706   1.5935 1.980011 2.203001 
1 1 1   29    4    6 o   88.561   0.8762   78.483   1.5488   78.626   2.2638   78.357   2.1235   88.635   1.2771   88.487   1.1999 0.1473083 1.752331 
1 1 1   29    4    7 o   53.330   1.0160   28.472   1.0836   28.583   1.5256   28.359   1.5392   53.435   1.4276   53.225   1.4459 0.2103424 2.031921 
1 1 1   29    4    8 f   56.407   0.9710   31.852   1.0953   32.011   1.5400   31.689   1.5583   56.550   1.3616   56.264   1.3848 0.2860909 1.942044 
1 1 1   29    4    9 o   36.115   1.3027   13.068   0.9406   12.618   1.3258   13.524   1.3347   35.489   1.8680   36.741   1.8163 -1.252640 2.605440 
1 1 1   29    4   10 o   85.338   0.8610   72.844   1.4605   72.499   1.9575   73.276   2.1935   85.115   1.1499   85.562   1.2818 -0.4467468 1.722027 
1 1 1   29    4   11 o  104.701   0.8832  109.643   1.8441  110.751   2.7184  108.698   2.5100  105.187   1.2922  104.215   1.2042 0.9724960 1.766322 
1 1 1   29    4   12 o   36.711   1.3619   13.360   0.9934   14.802   1.5149   12.272   1.3158   38.429   1.9711   34.994   1.8800 3.434624 2.723879 
1 1 1   29    4   13 o   51.847   1.0803   26.916   1.1201   27.375   1.5942   26.469   1.5742   52.284   1.5246   51.411   1.5310 0.8732262 2.160604 
1 1 1   29    4   14 o   67.095   0.9313   45.016   1.2485   46.150   1.8142   43.996   1.7207   67.895   1.3360   66.294   1.2978 1.601303 1.862563 
1 1 1   29    4   15 o  122.685   0.9412  150.678   2.3091  151.394   3.3001  149.991   3.2320  122.970   1.3419  122.401   1.3203 0.5689392 1.882456 
1 1 1   29    4   16 o   90.434   0.8955   81.886   1.6191   82.408   2.2639   81.339   2.3164   90.731   1.2476   90.137   1.2849 0.5935364 1.790951 
1 1 1   29    4   17 o   48.482   1.0681   23.469   1.0328   24.497   1.5301   22.610   1.3996   49.452   1.5471   47.513   1.4729 1.938999 2.136109 
1 1 1   29    4   18 o   39.086   1.2288   15.314   0.9605   15.178   1.3660   15.447   1.3507   38.913   1.7552   39.259   1.7202 -0.3460007 2.457624 
1 1 1   29    4   19 o   65.431   0.8918   42.809   1.1661   41.474   1.6096   44.282   1.6916   64.360   1.2505   66.502   1.2719 -2.141647 1.783647 
1 1 1   29    4   20 o   70.921   0.8742   50.413   1.2374   51.223   1.7050   49.511   1.7988   71.527   1.1919   70.315   1.2791 1.211327 1.748304 
1 1 1   29    4   21 o  119.914   0.8161  143.991   1.9565  144.868   2.7354  143.072   2.7997  120.290   1.1370  119.538   1.1710 0.7521286 1.632201 
1 1 1   29    4   22 f   69.533   1.0438   48.577   1.4412   49.580   1.9371   47.334   2.1568   70.348   1.3768   68.718   1.5693 1.630554 2.087649 
1 1 1   29    4   23 o   92.198   0.7893   85.101   1.4528   84.864   1.9946   85.368   2.1203   92.065   1.0833   92.331   1.1482 -0.2656784 1.578526 
1 1 1   29    4   24 o   63.443   0.7881   40.297   0.9998   39.794   1.4004   40.821   1.4279   63.039   1.1108   63.847   1.1182 -0.8082886 1.576110 
1 1 1   29    4   25 o   70.599   0.7871   49.901   1.1108   52.193   1.5849   47.688   1.5572   72.194   1.0977   69.005   1.1283 3.188889 1.574160 
1 1 1   29    4   26 o   59.588   0.7893   35.471   0.9367   34.618   1.2614   36.520   1.3986   58.795   1.0727   60.381   1.1581 -1.586533 1.578609 
1 1 1   29    4   27 o   14.133   2.3955   2.1014   0.6680   1.9899   0.9101   2.2317   0.9836   13.730   3.3412   14.535   3.4338 -0.8054686 4.791087 
1 1 1   29    4   28 o   71.783   0.7277   51.584   1.0443   50.589   1.4538   52.645   1.5011   71.069   1.0228   72.497   1.0353 -1.428856 1.455335 
1 1 1   29    4   29 o   23.842   1.2412   5.7338   0.5893   5.9989   0.8095   5.4347   0.8597   24.437   1.6562   23.246   1.8491 1.190622 2.482410 
1 1 1   29    4   30 o   31.289   0.9551   9.8451   0.5963   10.403   0.8325   9.2573   0.8544   32.206   1.2924   30.373   1.4066 1.833614 1.910177 
1 1 1   29    4   31 o   30.817   0.9783   9.5723   0.5965   9.8286   0.7940   9.2402   0.9038   31.301   1.2683   30.332   1.4898 0.9694691 1.956526 
1 1 1   29    4   32 o   62.320   0.6184   38.929   0.7703   39.930   1.0802   37.894   1.0987   63.138   0.8554   61.503   0.8932 1.634811 1.236769 
1 1 1   29    4   33 o   18.819   1.3553   3.5778   0.5090   3.6195   0.7001   3.5310   0.7415   18.941   1.8480   18.696   1.9830 0.2455406 2.710562 
1 1 1   29    4   34 o   33.216   0.7843   11.075   0.5202   11.132   0.7165   11.012   0.7565   33.309   1.0755   33.122   1.1420 0.1872635 1.568698 
1 1 1   29    4   35 o   39.764   0.6608   15.823   0.5245   15.388   0.7151   16.328   0.7715   39.178   0.9127   40.351   0.9559 -1.173508 1.321656 
1 1 1   29    4   36 o   50.473   0.5668   25.511   0.5712   25.165   0.7836   25.904   0.8344   50.111   0.7819   50.836   0.8207 -0.7253990 1.133547 
1 1 1   29    4   37 o   14.028   1.5464   2.0062   0.4335   1.9038   0.6040   2.1150   0.6227   13.656   2.2115   14.400   2.1621 -0.7439175 3.092793 
1 1 1   29    4   38 o   42.504   0.5775   18.121   0.4909   17.634   0.6885   18.624   0.7000   41.923   0.8212   43.086   0.8123 -1.162769 1.155080 
1 1 1   29    4   39 o   46.335   0.5913   21.588   0.5379   21.361   0.8433   21.744   0.6983   46.111   0.9144   46.558   0.7500 -0.4466438 1.182625 
1 1 1   29    4   40 o   9.2290   1.8199   0.9177   0.3505   0.7992   0.5045   1.0283   0.4873   8.6982   2.6563   9.7597   2.4885 -1.061522 3.639858 
1 1 1   29    4   41 o   10.084   1.6951   1.0776   0.3399   1.4285   0.5102   0.7977   0.4558   11.543   2.2915   8.6243   2.4984 2.918654 3.390148 
1 1 1   29    4   42 o   13.402   1.2245   1.8249   0.3263   1.6906   0.4335   2.0004   0.4955   12.847   1.6870   13.957   1.7753 -1.109634 2.448974 
1 1 1   29    4   43 o   24.996   0.6126   6.2939   0.3062   6.2914   0.4289   6.2965   0.4373   24.992   0.8580   24.999   0.8747 -0.6595612E-02 1.225257 
1 1 1   29    4   44 o   19.791   0.7132   3.9523   0.2819   3.7313   0.3861   4.2045   0.4124   19.201   1.0054   20.381   1.0118 -1.179790 1.426378 
1 1 1   29    4   45 o   8.1348   1.4817   0.7249   0.2473   0.5320   0.3456   0.9273   0.3541   7.0459   2.2080   9.2237   1.9766 -2.177784 2.963450 
1 1 1   29    4   46 o   30.323   0.4595   9.2555   0.2786   9.2134   0.3950   9.2972   0.3931   30.253   0.6528   30.392   0.6468 -0.1392002 0.9189643 
1 1 1   29    4   47 o   7.1861   1.4071   0.5651   0.2151   0.3939   0.2995   0.7475   0.3092   6.1481   2.0632   8.2242   1.9139 -2.076129 2.814198 
1 1 1   29    4   48 o   19.593   0.5457   3.8713   0.2131   3.7006   0.2879   4.0782   0.3170   19.123   0.7528   20.063   0.7901 -0.9400501 1.091308 
1 1 1   29    4   49 o   6.2622   1.3540   0.4388   0.1872   0.5037   0.2565   0.3647   0.2740   6.6868   1.8543   5.8376   1.9735 0.8491602 2.707953 
1 1 1   29    4   50 o   4.9322   1.3409   0.1890   0.1919   0.3337   0.2818   0.0638   0.2620   5.6196   1.9937   4.2448   1.7936 1.374721 2.681756 
1 1 1   29    4   51 o   16.996   0.5605   2.9359   0.1898   2.6811   0.2562   3.2461   0.2827   16.185   0.7915   17.807   0.7937 -1.622761 1.120959 
1 1 1   29    4   52 o   9.6667   0.8665   0.9993   0.1672   0.9693   0.2415   1.0268   0.2317   9.5044   1.2707   9.8290   1.1784 -0.3245783 1.733011 
1 1 1   29    4   53 o   7.8313   0.8169   0.6607   0.1266   0.6204   0.1891   0.6934   0.1705   7.5701   1.2487   8.0925   1.0534 -0.5223861 1.633705 
1 1 1   29    4   54 o   6.4463   0.9017   0.4700   0.1117   0.4558   0.1656   0.4819   0.1514   6.3110   1.3513   6.5817   1.1941 -0.2706580 1.803331 
1 1 1   29    4   55 o   5.5166   0.9091   0.3534   0.0982   0.3244   0.1467   0.3769   0.1322   5.2567   1.3785   5.7765   1.1855 -0.5198331 1.818146 
1 1 1   29    4   56 o   6.4926   0.6685   0.4552   0.0866   0.4903   0.1223   0.4199   0.1226   6.7641   0.9039   6.2211   0.9850 0.5429258 1.336925 
1 1 1   29    4   57 o   2.8207   0.8391   0.0441   0.0773   0.0432   0.0951   0.0459   0.1324   2.6630   1.1002   2.9784   1.2674 -0.3153915 1.678286 
1 1 1   29    4   58 o   2.7733   0.8710  -0.0409   0.1011   0.1032   0.1522  -0.1549   0.1353   3.3772   1.3930   2.1694   1.0461 1.207853 1.742067 
1 1 1   29    4   59 o   3.6697   0.9513   0.1555   0.0922   0.1972   0.1344   0.1184   0.1269   3.9758   1.3800   3.3636   1.3099 0.6122508 1.902694 
1 1 1   29    4   60 o   2.2979   0.7594  -0.0840   0.0872  -0.0332   0.1263  -0.1302   0.1204   2.5077   1.1416   2.0882   1.0019 0.4195409 1.518890 
1 1 1   29    4   61 o   4.4343   0.7742   0.2363   0.0767   0.1074   0.1109   0.3545   0.1062   3.2174   1.2310   5.6512   0.9393 -2.433862 1.548450 
1 1 1   29    4   62 o   3.0373   0.7377   0.0862   0.0657   0.1759   0.0852  -0.0454   0.1032   3.8581   1.0687   2.2164   1.0171 1.641632 1.475353 
1 1 1   29    4   63 o   2.8575   0.7606   0.0805   0.0591   0.0752   0.0823   0.0862   0.0850   2.7987   1.0636   2.9162   1.0876 -0.1175094 1.521196 
1 1 1   29    4   64 o   2.8115   0.7018   0.0723   0.0520   0.0241   0.0697   0.1327   0.0780   2.2418   0.9349   3.3812   1.0469 -1.139459 1.403549 
1 1 1   29    4   65 o   5.8652   0.4067   0.3421   0.0466   0.4634   0.0751   0.2664   0.0594   6.6767   0.5627   5.0537   0.5872 1.623005 0.8133258 
1 1 1   29    4   66 o   2.0751   0.6233   0.0121   0.0452   0.0216   0.0620   0.0014   0.0661   2.1301   0.8848   2.0201   0.8781 0.1099935 1.246572 
1 1 1   29    5    0 o   74.720   0.8590   55.898   1.8143   55.898   1.8143   55.898   1.8143   74.720   1.2148   74.720   1.2148 0.000000 0.000000 
1 1 1   29    5    1 o   68.159   0.9457   46.077   1.2721   44.028   1.6537   49.048   1.9911   66.324   1.2467   69.994   1.4223 -3.670113 1.891325 
1 1 1   29    5    2 o   53.699   1.0310   28.948   1.1019   29.757   1.4989   27.997   1.6255   54.521   1.3746   52.877   1.5370 1.643681 2.062038 
1 1 1   29    5    3 o   10.178   2.7519   0.3944   0.8651   1.4551   1.2181  -0.6850   1.2288   12.396   4.1609   7.9592   3.6027 4.437179 5.503891 
1 1 1   29    5    4 o   53.673   0.9901   28.840   1.0628   28.944   1.5020   28.736   1.5041   53.770   1.3967   53.575   1.4037 0.1945801 1.980182 
1 1 1   29    5    5 o   19.690   2.3404   3.9595   0.9025   3.7883   1.2699   4.1342   1.2828   19.106   3.4497   20.274   3.1636 -1.168276 4.680706 
1 1 1   29    5    6 o   51.771   1.0495   26.854   1.0848   26.510   1.5744   27.166   1.4969   51.452   1.5300   52.089   1.4369 -0.6369514 2.098907 
1 1 1   29    5    7 o   62.102   0.9651   38.602   1.1984   37.416   1.6827   39.822   1.7072   61.134   1.3762   63.070   1.3534 -1.935783 1.930234 
1 1 1   29    5    8 o  179.757   1.1071  323.600   3.9800  321.342   5.6138  325.882   5.6434  179.126   1.5670  180.387   1.5643 -1.261551 2.214134 
1 1 1   29    5    9 o   79.455   0.8673   63.179   1.3777   63.533   1.9807   62.847   1.9174   79.669   1.2431   79.240   1.2099 0.4293289 1.734668 
1 1 1   29    5   10 o   56.514   1.0256   32.048   1.1557   32.999   1.5882   30.978   1.6850   57.410   1.3832   55.617   1.5148 1.792587 2.051279 
1 1 1   29    5   11 f   42.868   1.2448   18.367   1.0645   19.040   1.5734   17.798   1.4456   43.589   1.8048   42.148   1.7149 1.441132 2.489621 
1 1 1   29    5   12 o   33.049   1.4427   10.975   0.9504   9.9241   1.3420   12.032   1.3463   31.454   2.1332   34.643   1.9430 -3.189104 2.885485 
1 1 1   29    5   13 o   60.992   1.1753   37.286   1.4327   36.794   2.0549   37.752   1.9986   60.597   1.6955   61.386   1.6279 -0.7893448 2.350519 
1 1 1   29    5   14 f   59.357   1.0895   35.219   1.2916   32.791   1.7851   37.887   1.8713   57.213   1.5600   61.501   1.5214 -4.288483 2.179038 
1 1 1   29    5   15 o   70.872   0.9382   50.178   1.3191   49.398   1.7512   51.201   2.0056   70.243   1.2466   71.501   1.4025 -1.258797 1.876413 
1 1 1   29    5   16 o   76.193   0.8658   58.008   1.3173   56.152   1.8041   60.128   1.9280   74.891   1.2045   77.494   1.2440 -2.603081 1.731567 
1 1 1   29    5   17 o   53.936   1.0307   29.058   1.0966   28.641   1.4321   29.649   1.7052   53.477   1.3389   54.395   1.5675 -0.9179764 2.061476 
1 1 1   29    5   18 o   33.212   1.2501   11.010   0.8253   10.626   1.0998   11.504   1.2485   32.557   1.6891   33.867   1.8433 -1.309925 2.500119 
1 1 1   29    5   19 o   31.870   1.2284   10.166   0.7813   9.9009   1.0651   10.474   1.1496   31.424   1.6947   32.316   1.7787 -0.8923283 2.456806 
1 1 1   29    5   20 o   72.123   0.7851   52.180   1.1242   52.937   1.5071   51.232   1.6878   72.719   1.0363   71.527   1.1798 1.192261 1.570287 
1 1 1   29    5   21 o   68.504   0.7414   47.000   1.0137   47.271   1.3921   46.694   1.4791   68.717   1.0130   68.291   1.0829 0.4257889 1.482824 
1 1 1   29    5   22 o  102.221   0.7257  104.564   1.4822  103.565   2.0460  105.668   2.1502  101.709   1.0058  102.732   1.0465 -1.022919 1.451482 
1 1 1   29    5   23 o   54.491   0.8054   29.872   0.8702   30.877   1.1682   28.620   1.3043   55.531   1.0518   53.451   1.2200 2.079948 1.610856 
1 1 1   29    5   24 o   13.368   2.4620   1.9043   0.6844   2.4688   0.9379   1.2612   1.0010   15.340   3.1650   11.395   3.7719 3.945026 4.923903 
1 1 1   29    5   25 o   58.892   0.7536   34.737   0.8874   34.756   1.2418   34.716   1.2686   58.910   1.0540   58.874   1.0774 0.3614044E-01 1.507236 
1 1 1   29    5   26 o   31.202   1.1099   9.7654   0.6922   9.6135   0.9586   9.9310   1.0005   30.950   1.5486   31.453   1.5904 -0.5037899 2.219820 
1 1 1   29    5   27 o   47.880   0.7967   22.946   0.7528   22.811   0.9863   23.135   1.1653   47.719   1.0335   48.041   1.2128 -0.3227272 1.593403 
1 1 1   29    5   28 f   43.582   0.8484   18.984   0.7383   18.036   1.0096   20.075   1.0823   42.416   1.1901   44.748   1.2093 -2.331699 1.696720 
1 1 1   29    5   29 o   10.834   2.3898   1.1968   0.5818   1.4166   0.7862   0.9307   0.8650   11.619   3.2547   10.050   3.5003 1.569200 4.779694 
1 1 1   29    5   30 o   25.537   1.1740   6.5655   0.5971   6.6244   0.8103   6.4954   0.8833   25.670   1.5782   25.404   1.7384 0.2654743 2.347964 
1 1 1   29    5   31 o   13.072   2.0726   1.8121   0.5287   1.8481   0.7442   1.7753   0.7513   13.208   2.8963   12.936   2.9656 0.2719116 4.145277 
1 1 1   29    5   32 o   36.301   0.7878   13.239   0.5709   13.540   0.7893   12.909   0.8268   36.739   1.0743   35.863   1.1527 0.8758965 1.575647 
1 1 1   29    5   33 o   23.915   1.0484   5.7623   0.5004   5.6666   0.7287   5.8478   0.6882   23.721   1.5359   24.109   1.4274 -0.3877354 2.096777 
1 1 1   29    5   34 o   16.510   1.4149   2.7829   0.4609   3.3129   0.6534   2.2581   0.6502   18.106   1.8043   14.913   2.1801 3.193352 2.829883 
1 1 1   29    5   35 o   13.987   1.5970   2.0352   0.4295   1.6173   0.5999   2.4744   0.6150   12.358   2.5147   15.616   1.9693 -3.258124 3.194018 
1 1 1   29    5   36 o   20.193   1.0509   4.1269   0.4229   3.7241   0.5972   4.5320   0.5989   19.193   1.5558   21.193   1.4130 -1.999731 2.101724 
1 1 1   29    5   37 o   39.683   0.5884   15.800   0.4670   16.150   0.6649   15.459   0.6560   40.117   0.8287   39.248   0.8357 0.8684959 1.176882 
1 1 1   29    5   38 o   9.3874   1.9148   0.9573   0.3892   0.6685   0.5983   1.1693   0.5126   8.3480   2.9107   10.427   2.4888 -2.078867 3.829643 
1 1 1   29    5   39 o   15.579   1.1152   2.4658   0.3472   2.5994   0.4988   2.3401   0.4836   15.991   1.5597   15.167   1.5944 0.8240376 2.230366 
1 1 1   29    5   40 o   26.369   0.6563   6.9974   0.3461   6.8424   0.4843   7.1592   0.4947   26.071   0.9289   26.668   0.9275 -0.5969677 1.312674 
1 1 1   29    5   41 o   10.675   1.5316   1.2205   0.3157   1.1057   0.4337   1.3499   0.4604   10.119   2.2044   11.232   2.1269 -1.113502 3.063205 
1 1 1   29    5   42 o   17.973   0.8080   3.2754   0.2902   3.1116   0.4108   3.4385   0.4099   17.518   1.1725   18.428   1.1122 -0.9099445 1.616046 
1 1 1   29    5   43 o   5.4094   1.5411   0.1607   0.2576   0.0903   0.3622   0.2327   0.3663   5.1245   2.1337   5.6943   2.2241 -0.5698109 3.082113 
1 1 1   29    5   44 o   23.784   0.5623   5.7068   0.2675   5.6410   0.3774   5.7731   0.3791   23.646   0.7980   23.923   0.7924 -0.2766724 1.124601 
1 1 1   29    5   45 o   6.6789   1.5401   0.4729   0.2360   0.4822   0.3238   0.4624   0.3449   6.7140   2.1417   6.6438   2.2139 0.7016420E-01 3.080294 
1 1 1   29    5   46 o   22.752   0.5442   5.2301   0.2476   5.0609   0.3455   5.4087   0.3550   22.374   0.7720   23.131   0.7673 -0.7574883 1.088457 
1 1 1   29    5   47 f   6.2966   1.3834   0.4130   0.2091   0.6462   0.2922   0.1681   0.2995   7.6041   1.9199   4.9890   1.9924 2.615143 2.766891 
1 1 1   29    5   48 o   4.2691   1.2627  -0.0011   0.1920  -0.1947   0.2611   0.2268   0.2832   3.4103   1.5854   5.1280   1.9659 -1.717610 2.525476 
1 1 1   29    5   49 o   18.799   0.4723   3.6122   0.1755   3.8050   0.2351   3.3694   0.2638   19.393   0.6061   18.204   0.7245 1.188911 0.9445861 
1 1 1   29    5   50 o   8.4223   0.9888   0.7714   0.1624   0.7087   0.2302   0.8335   0.2291   7.9882   1.4961   8.8565   1.2933 -0.8683438 1.977643 
1 1 1   29    5   51 o   8.1546   0.9865   0.7373   0.1554   0.6252   0.2219   0.8454   0.2178   7.4091   1.5477   8.9000   1.2239 -1.490854 1.973087 
1 1 1   29    5   52 o   11.079   0.6555   1.2885   0.1434   1.2436   0.2186   1.3224   0.1899   10.867   1.0057   11.292   0.8410 -0.4251356 1.311028 
1 1 1   29    5   53 o   16.236   0.4329   2.8079   0.1316   2.3358   0.2182   3.0778   0.1650   15.046   0.7250   17.426   0.4733 -2.379810 0.8658816 
1 1 1   29    5   54 o   5.5626   0.9440   0.3668   0.1054   0.2722   0.1547   0.4487   0.1440   4.8033   1.4720   6.3220   1.1824 -1.518732 1.888041 
1 1 1   29    5   55 o   4.1403   0.9250   0.1916   0.0881   0.2728   0.1313   0.1250   0.1190   4.7869   1.3263   3.4937   1.2896 1.293178 1.849946 
1 1 1   29    5   56 o   4.7658   0.8868   0.2796   0.0872   0.2196   0.1298   0.3288   0.1176   4.2331   1.3566   5.2985   1.1424 -1.065356 1.773594 
1 1 1   29    5   57 o   4.3277   0.9241   0.2358   0.0872   0.2601   0.1210   0.2096   0.1258   4.5664   1.2760   4.0890   1.3371 0.4774714 1.848259 
1 1 1   29    5   58 f   4.1269   0.8705   0.2077   0.0785   0.1635   0.1089   0.2554   0.1132   3.6912   1.2443   4.5625   1.2178 -0.8713405 1.741070 
1 1 1   29    5   59 o   3.7186   0.8319   0.1640   0.0717   0.2157   0.1009   0.1111   0.1020   4.2234   1.1601   3.2137   1.1925 1.009669 1.663711 
1 1 1   29    5   60 o   5.4674   0.5699   0.3288   0.0601   0.3733   0.0838   0.2817   0.0863   5.9277   0.7068   5.0071   0.8943 0.9205079 1.139868 
1 1 1   29    5   61 o   2.4930   0.7224   0.0328   0.0593   0.0742   0.0849  -0.0065   0.0828   2.8041   1.0760   2.1820   0.9643 0.6221187 1.444840 
1 1 1   29    5   62 o   3.9891   0.6709   0.1825   0.0527   0.1741   0.0721   0.1921   0.0774   3.8954   0.9355   4.0828   0.9620 -0.1873348 1.341830 
1 1 1   29    5   63 o   2.0663   0.6459  -0.0123   0.0533  -0.0373   0.0747   0.0136   0.0761   1.8980   0.8687   2.2347   0.9561 -0.3366734 1.291745 
1 1 1   29    5   64 o   2.5461   0.7237   0.0486   0.0564   0.0421   0.0814   0.0546   0.0783   2.5076   1.0240   2.5846   1.0229 -0.7700515E-01 1.447428 
1 1 1   29    5   65 o   1.9359   0.6278  -0.0400   0.0555  -0.0449   0.0783  -0.0350   0.0787   1.9064   0.8792   1.9654   0.8964 -0.5899799E-01 1.255585 
1 1 1   29    6    0 o   58.729   0.9569   34.566   1.5877   34.566   1.5877   34.566   1.5877   58.729   1.3533   58.729   1.3533 0.000000 0.000000 
1 1 1   29    6    1 o  104.035   0.9025  108.271   1.8723  107.401   2.5457  109.295   2.7632  103.585   1.2288  104.486   1.3223 -0.9011536 1.805099 
1 1 1   29    6    2 o   83.096   0.8968   69.031   1.4890   71.090   2.1640   67.180   2.0520   84.270   1.2840   81.922   1.2524 2.347878 1.793646 
1 1 1   29    6    3 o   53.851   1.0943   29.179   1.1672   30.112   1.5608   27.996   1.7580   54.839   1.4231   52.864   1.6628 1.974907 2.188611 
1 1 1   29    6    4 o   12.718   2.9390   1.5596   0.8676   1.2633   1.2165   1.8664   1.2377   11.863   4.1492   13.574   4.1635 -1.710634 5.877970 
1 1 1   29    6    5 o   77.558   0.8605   60.227   1.3342   58.090   1.8854   62.371   1.8884   76.178   1.2375   78.938   1.1961 -2.759804 1.721094 
1 1 1   29    6    6 f   71.553   0.8835   51.262   1.2635   50.967   1.8154   51.539   1.7598   71.353   1.2721   71.754   1.2263 -0.4018402 1.766907 
1 1 1   29    6    7 o   68.658   0.8947   47.183   1.2277   46.996   1.7028   47.386   1.7716   68.518   1.2426   68.799   1.2875 -0.2807999 1.789377 
1 1 1   29    6    8 o  126.542   0.9724  159.725   2.4350  156.272   3.2024  164.458   3.7491  124.938   1.2816  128.146   1.4628 -3.208221 1.944808 
1 1 1   29    6    9 o   60.302   1.0412   36.539   1.2405   37.232   1.6407   35.616   1.8955   60.978   1.3453   59.625   1.5895 1.353191 2.082384 
1 1 1   29    6   10 o   12.363   3.1651   1.3139   0.9936   1.6067   1.2155   0.7242   1.7249   12.798   4.1564   11.927   4.7744 0.8709545 6.330114 
1 1 1   29    6   11 o   56.060   1.0386   31.554   1.1487   31.950   1.5109   31.012   1.7684   56.486   1.3374   55.635   1.5893 0.8506355 2.077116 
1 1 1   29    6   12 o   84.743   0.9081   71.499   1.5279   68.728   2.0253   75.159   2.3277   82.854   1.2222   86.633   1.3434 -3.779015 1.816239 
1 1 1   29    6   13 o   19.267   2.4376   3.8606   0.9057   4.1670   1.2143   3.4764   1.3597   20.340   2.9851   18.194   3.8545 2.145584 4.875214 
1 1 1   29    6   14 o   53.078   0.9826   28.200   1.0393   28.007   1.4081   28.431   1.5402   52.882   1.3314   53.273   1.4456 -0.3915367 1.965263 
1 1 1   29    6   15 f   60.150   0.8272   36.296   0.9925   37.419   1.3682   35.049   1.4419   61.137   1.1190   59.163   1.2186 1.973312 1.654414 
1 1 1   29    6   16 o   18.682   2.0945   3.6770   0.7402   4.4631   1.0151   2.7846   1.0815   21.069   2.4090   16.294   3.4269 4.774565 4.188964 
1 1 1   29    6   17 o   59.063   0.8349   34.791   0.9755   34.013   1.2815   35.863   1.5042   58.286   1.0993   59.839   1.2569 -1.552715 1.669840 
1 1 1   29    6   18 o   80.747   0.7246   65.303   1.1692   66.111   1.6268   64.438   1.6816   81.267   1.0009   80.228   1.0480 1.038773 1.449203 
1 1 1   29    6   19 o   17.452   1.9498   3.0660   0.6786   3.0097   0.9212   3.1328   1.0033   17.282   2.6653   17.622   2.8467 -0.3402367 3.899698 
1 1 1   29    6   20 o   35.053   1.0383   12.261   0.7258   11.615   0.9815   13.040   1.0781   34.041   1.4417   36.065   1.4947 -2.023853 2.076691 
1 1 1   29    6   21 o   36.884   1.0282   13.642   0.7582   13.839   1.0654   13.439   1.0794   37.156   1.4337   36.611   1.4741 0.5442810 2.056318 
1 1 1   29    6   22 o   54.022   0.7838   29.232   0.8468   29.508   1.1934   28.952   1.2016   54.279   1.0993   53.765   1.1175 0.5148544 1.567577 
1 1 1   29    6   23 o   51.057   0.7900   26.116   0.8066   26.351   1.1356   25.877   1.1458   51.290   1.1071   50.825   1.1272 0.4650307 1.579933 
1 1 1   29    6   24 f  104.840   0.7122  110.084   1.4932  111.446   2.1152  108.730   2.1083  105.487   1.0026  104.193   1.0117 1.294868 1.424353 
1 1 1   29    6   25 o   15.425   2.0451   2.4645   0.6143   2.0121   0.8593   2.9376   0.8785   13.803   3.1765   17.047   2.5768 -3.243861 4.090255 
1 1 1   29    6   26 o   51.989   0.7629   27.076   0.7928   27.294   1.1417   26.873   1.1019   52.190   1.0938   51.789   1.0638 0.4009285 1.525799 
1 1 1   29    6   27 o   37.122   0.9158   13.844   0.6783   13.468   0.9853   14.184   0.9353   36.637   1.3447   37.607   1.2435 -0.9696960 1.831518 
1 1 1   29    6   28 o   34.239   0.9444   11.791   0.6454   11.215   0.9276   12.332   0.8985   33.422   1.3877   35.057   1.2815 -1.634766 1.888897 
1 1 1   29    6   29 f   26.192   1.1574   6.8945   0.6045   6.7903   0.8216   7.0176   0.8928   25.982   1.5811   26.402   1.6907 -0.4201508 2.314808 
1 1 1   29    6   30 o   20.160   1.4344   4.1114   0.5780   4.2110   0.8101   4.0080   0.8250   20.414   1.9841   19.907   2.0721 0.5073490 2.868892 
1 1 1   29    6   31 o   20.458   1.3586   4.2306   0.5558   4.2673   0.7838   4.1935   0.7883   20.549   1.9073   20.367   1.9352 0.1816311 2.717131 
1 1 1   29    6   32 o   7.9436   2.1459   0.3582   0.5012   0.8168   0.7202  -0.0725   0.6979   9.2795   3.1975   6.6076   2.8627 2.671937 4.291718 
1 1 1   29    6   33 f   41.567   0.6575   17.329   0.5456   17.352   0.7965   17.309   0.7489   41.590   0.9575   41.545   0.9013 0.4453278E-01 1.314970 
1 1 1   29    6   34 o   17.895   1.1841   3.2460   0.4223   3.5660   0.5985   2.9288   0.5960   18.785   1.5931   17.005   1.7524 1.779373 2.368288 
1 1 1   29    6   35 o   46.554   0.5598   21.738   0.5211   21.754   0.7296   21.722   0.7446   46.573   0.7832   46.535   0.8000 0.3783035E-01 1.119611 
1 1 1   29    6   36 o   14.585   1.3034   2.1668   0.3793   1.9822   0.5324   2.3571   0.5406   13.945   1.9088   15.226   1.7753 -1.281051 2.606804 
1 1 1   29    6   37 o   22.629   0.8097   5.1623   0.3664   5.2851   0.5185   5.0399   0.5178   22.899   1.1321   22.358   1.1580 0.5415344 1.619432 
1 1 1   29    6   38 o   19.939   0.9009   4.0027   0.3576   4.2145   0.5370   3.8340   0.4794   20.403   1.3160   19.475   1.2307 0.9280090 1.801805 
1 1 1   29    6   39 o   11.149   1.4195   1.3029   0.3098   1.3770   0.4396   1.2299   0.4365   11.567   1.9004   10.731   2.1092 0.8364573 2.839050 
1 1 1   29    6   40 o   31.979   0.5331   10.275   0.3409   10.045   0.4765   10.516   0.4879   31.612   0.7537   32.346   0.7542 -0.7332764 1.066288 
1 1 1   29    6   41 o   5.6058   1.5919   0.1442   0.2834   0.3425   0.3919  -0.0733   0.4103   6.2970   2.3375   4.9146   2.1618 1.382484 3.183888 
1 1 1   29    6   42 o   11.635   1.1409   1.3985   0.2648   1.3962   0.3880   1.4004   0.3623   11.613   1.6707   11.657   1.5540 -0.4405880E-01 2.281726 
1 1 1   29    6   43 o   16.884   0.7454   2.8985   0.2505   3.2630   0.3582   2.5496   0.3505   17.937   0.9986   15.830   1.1070 2.106845 1.490856 
1 1 1   29    6   44 o   8.0132   1.4752   0.7126   0.2390   0.7452   0.3374   0.6798   0.3386   8.1995   2.0585   7.8268   2.1136 0.3726635 2.950369 
1 1 1   29    6   45 o   5.1991   1.4527   0.1901   0.2246   0.2439   0.3026   0.1242   0.3350   5.3750   2.0403   5.0232   2.0686 0.3518381 2.905461 
1 1 1   29    6   46 o   5.7003   1.4353   0.3219   0.2067   0.3527   0.2904   0.2903   0.2943   5.8587   2.0292   5.5420   2.0303 0.3166742 2.870541 
1 1 1   29    6   47 o   7.5440   1.2496   0.6342   0.1855   0.5462   0.2529   0.7367   0.2730   6.9611   1.8025   8.1268   1.7313 -1.165742 2.499278 
1 1 1   29    6   48 o   8.2207   1.0762   0.7414   0.1701   0.6980   0.2312   0.7926   0.2511   7.9618   1.5068   8.4795   1.5369 -0.5176992 2.152319 
1 1 1   29    6   49 o   10.716   0.7467   1.2001   0.1581   0.9762   0.2202   1.4380   0.2270   9.6456   1.1416   11.787   0.9628 -2.141146 1.493420 
1 1 1   29    6   50 o   5.4786   1.1442   0.3446   0.1391   0.4467   0.1931   0.2345   0.2005   6.2375   1.5524   4.7197   1.6812 1.517748 2.288373 
1 1 1   29    6   51 o   3.9345   1.0519   0.1054   0.1226  -0.0250   0.1669   0.2586   0.1808   3.0739   1.3624   4.7951   1.6031 -1.721232 2.103815 
1 1 1   29    6   52 o   8.4261   0.7783   0.7627   0.1310   0.8036   0.1846   0.7213   0.1858   8.6724   1.0641   8.1798   1.1360 0.4926634 1.556534 
1 1 1   29    6   53 o   6.2396   1.0004   0.4558   0.1210   0.4603   0.1858   0.4524   0.1595   6.2062   1.5094   6.2730   1.3133 -0.6687498E-01 2.000739 
1 1 1   29    6   54 o   3.4596   0.9285   0.1126   0.0904   0.0691   0.1285   0.1551   0.1271   3.1530   1.2869   3.7662   1.3388 -0.6131933 1.857002 
1 1 1   29    6   55 o   2.6923   0.8418  -0.0096   0.0886   0.0416   0.1384  -0.0451   0.1153   3.0095   1.2885   2.3752   1.0837 0.6342893 1.683667 
1 1 1   29    6   56 o   4.7582   0.8455   0.2850   0.0830   0.1970   0.1246   0.3552   0.1113   3.9810   1.3307   5.5354   1.0435 -1.554392 1.691094 
1 1 1   29    6   57 o   5.3263   0.6935   0.3293   0.0698   0.2844   0.1098   0.3599   0.0905   4.8705   1.1449   5.7822   0.7828 -0.9117589 1.386906 
1 1 1   29    6   58 o   2.1287   0.7077  -0.0836   0.0776  -0.0941   0.1117  -0.0738   0.1078   2.1124   0.9971   2.1450   1.0046 -0.3261113E-01 1.415421 
1 1 1   29    6   59 o   4.5135   0.7472   0.2392   0.0664   0.2150   0.0925   0.2648   0.0954   4.2573   1.0837   4.7696   1.0289 -0.5122819 1.494313 
1 1 1   29    6   60 o   5.2394   0.5929   0.3051   0.0577   0.1865   0.0790   0.4411   0.0846   4.0073   0.9897   6.4714   0.6533 -2.464121 1.185872 
1 1 1   29    6   61 o   2.2320   0.6894  -0.0038   0.0599   0.0321   0.0809  -0.0476   0.0892   2.4254   1.0090   2.0386   0.9397 0.3867576 1.378766 
1 1 1   29    6   62 o   2.4253   0.6975   0.0374   0.0537   0.0582   0.0758   0.0163   0.0761   2.5953   1.0119   2.2553   0.9603 0.3400669 1.395069 
1 1 1   29    6   63 o   2.7021   0.6826   0.0744   0.0469   0.0607   0.0652   0.0890   0.0674   2.5399   0.9515   2.8644   0.9789 -0.3245363 1.365110 
1 1 1   29    6   64 o   2.3815   0.6489   0.0483   0.0437   0.0457   0.0612   0.0511   0.0626   2.3475   0.9106   2.4156   0.9247 -0.6807923E-01 1.297738 
1 1 1   29    6   65 o   2.3354   0.5984   0.0514   0.0368   0.0696   0.0508   0.0312   0.0534   2.5556   0.8499   2.1153   0.8426 0.4403186 1.196779 
1 1 1   29    7    0 o   34.504   1.7618   12.117   1.7014   12.117   1.7014   12.117   1.7014   34.504   2.4915   34.504   2.4915 0.000000 0.000000 
1 1 1   29    7    1 o   78.402   0.9678   61.406   1.5138   59.547   2.0583   63.596   2.2343   77.115   1.3345   79.689   1.4019 -2.573044 1.935547 
1 1 1   29    7    2 o  130.465   1.1347  170.615   2.9480  171.371   3.9924  169.709   4.3714  130.795   1.5262  130.135   1.6796 0.6597137 2.269421 
1 1 1   29    7    3 f  113.871   1.0104  129.757   2.2885  128.843   3.0739  130.893   3.4276  113.430   1.3550  114.312   1.4992 -0.8809814 2.020821 
1 1 1   29    7    4 o   60.533   1.0666   36.655   1.2730   36.407   1.6636   37.005   1.9776   60.295   1.3795   60.771   1.6271 -0.4761353 2.133204 
1 1 1   29    7    5 o   45.912   1.1841   21.174   1.0817   21.649   1.4665   20.606   1.6018   46.484   1.5774   45.339   1.7665 1.144913 2.368270 
1 1 1   29    7    6 o   94.289   1.0248   89.017   1.9310   88.266   2.6722   89.838   2.7936   93.875   1.4233   94.702   1.4750 -0.8267365 2.049680 
1 1 1   29    7    7 o   85.866   0.9885   73.992   1.6904   75.583   2.3011   72.127   2.4914   86.878   1.3243   84.854   1.4680 2.023308 1.977090 
1 1 1   29    7    8 o   52.444   1.1689   27.464   1.2104   26.952   1.5833   28.185   1.8778   51.866   1.5263   53.022   1.7707 -1.156273 2.337790 
1 1 1   29    7    9 o  113.302   0.9434  128.389   2.1332  126.036   2.9102  131.123   3.1360  112.186   1.2970  114.418   1.3704 -2.232262 1.886868 
1 1 1   29    7   10 o   22.325   2.1370   5.1417   0.9302   5.7790   1.2392   4.3192   1.4077   23.970   2.5849   20.679   3.4038 3.291214 4.274035 
1 1 1   29    7   11 o   88.241   0.8023   77.966   1.4155   78.512   1.9826   77.398   2.0215   88.557   1.1194   87.924   1.1496 0.6333389 1.604572 
1 1 1   29    7   12 f   27.113   1.5254   7.2983   0.8208   6.1695   1.1020   8.7049   1.2302   24.782   2.2234   29.444   2.0890 -4.662754 3.050799 
1 1 1   29    7   13 o   78.185   0.7752   61.281   1.2105   63.634   1.6918   58.814   1.7328   79.728   1.0610   76.643   1.1304 3.084877 1.550370 
1 1 1   29    7   14 o   24.272   1.5823   5.9232   0.7669   5.9597   1.0572   5.8827   1.1142   24.355   2.1704   24.189   2.3030 0.1651249 3.164566 
1 1 1   29    7   15 o   51.451   0.8764   26.514   0.9018   26.665   1.2786   26.365   1.2722   51.596   1.2390   51.305   1.2398 0.2908287 1.752800 
1 1 1   29    7   16 o   37.440   1.0479   14.058   0.7840   14.694   1.1090   13.424   1.1086   38.288   1.4483   36.592   1.5148 1.696079 2.095700 
1 1 1   29    7   17 o   43.242   0.9326   18.741   0.8063   19.127   1.1352   18.349   1.1454   43.692   1.2991   42.792   1.3383 0.8998451 1.865152 
1 1 1   29    7   18 o   55.848   0.7924   31.235   0.8847   31.190   1.2334   31.282   1.2697   55.808   1.1051   55.888   1.1359 -0.7965469E-01 1.584782 
1 1 1   29    7   19 o   28.296   1.2672   8.0715   0.7130   9.0427   1.0064   7.0927   1.0103   30.019   1.6762   26.573   1.9010 3.446100 2.534438 
1 1 1   29    7   20 o   25.414   1.3776   6.5261   0.6961   7.2113   0.9733   5.8089   0.9958   26.795   1.8162   24.033   2.0718 2.761961 2.755172 
1 1 1   29    7   21 o   19.682   1.6673   3.9071   0.6559   4.0639   0.9258   3.7492   0.9292   20.082   2.3051   19.282   2.4095 0.8001747 3.334567 
1 1 1   29    7   22 o   20.800   1.5416   4.3801   0.6380   4.6946   0.8819   4.0347   0.9242   21.596   2.0418   20.003   2.3102 1.593533 3.083178 
1 1 1   29    7   23 o   9.1357   2.4304   0.5957   0.6145   0.3107   0.8561   0.8988   0.8826   8.2675   3.3410   10.004   3.5308 -1.736439 4.860891 
1 1 1   29    7   24 o   30.296   1.0331   9.2044   0.6255   8.7090   0.8713   9.7310   0.8984   29.455   1.4791   31.138   1.4426 -1.683226 2.066106 
1 1 1   29    7   25 o   52.275   0.7109   27.376   0.7431   27.228   1.0415   27.530   1.0607   52.132   0.9989   52.419   1.0117 -0.2872887 1.421743 
1 1 1   29    7   26 o   14.427   2.0031   2.1912   0.5568   2.3019   0.7773   2.0746   0.7979   14.832   2.7221   14.022   2.9393 0.8101196 4.006182 
1 1 1   29    7   27 o   29.832   0.9720   8.9357   0.5797   8.6088   0.8123   9.2749   0.8275   29.275   1.3875   30.389   1.3615 -1.114010 1.943921 
1 1 1   29    7   28 o   15.436   1.8674   2.4681   0.5626   2.3518   0.8118   2.5756   0.7804   14.948   2.8184   15.923   2.4506 -0.9750051 3.734787 
1 1 1   29    7   29 o   21.776   1.2327   4.7961   0.5352   4.5698   0.7757   5.0016   0.7395   21.276   1.8230   22.276   1.6597 -1.000641 2.465379 
1 1 1   29    7   30 o   10.917   2.2201   1.2600   0.5111   1.1781   0.7470   1.3320   0.7007   10.636   3.2291   11.197   3.0477 -0.5612593 4.440240 
1 1 1   29    7   31 o   7.7274   2.1134   0.3864   0.4770   0.6217   0.6418   0.0960   0.7129   8.3814   3.0054   7.0734   2.9720 1.308018 4.226727 
1 1 1   29    7   32 o   37.084   0.7349   13.815   0.5447   13.194   0.7686   14.441   0.7720   36.244   1.0603   37.924   1.0178 -1.680260 1.469785 
1 1 1   29    7   33 o   20.164   1.2500   4.1271   0.5038   4.2518   0.7075   3.9988   0.7175   20.480   1.7273   19.849   1.8074 0.6314392 2.500038 
1 1 1   29    7   34 o   24.061   0.9031   5.8615   0.4321   5.5709   0.6364   6.1101   0.5885   23.493   1.3545   24.629   1.1948 -1.135973 1.806142 
1 1 1   29    7   35 f   35.020   0.6083   12.318   0.4259   11.922   0.6011   12.717   0.6036   34.453   0.8723   35.588   0.8480 -1.135315 1.216591 
1 1 1   29    7   36 o   13.873   1.2705   1.9565   0.3513   1.7408   0.4804   2.2044   0.5149   13.048   1.8408   14.698   1.7517 -1.650022 2.541042 
1 1 1   29    7   37 o   24.959   0.7913   6.3642   0.3828   5.9640   0.6121   6.6213   0.4906   24.276   1.2606   25.643   0.9566 -1.367512 1.582506 
1 1 1   29    7   38 o   17.303   0.9054   3.0411   0.3127   3.2015   0.4375   2.8736   0.4472   17.779   1.2303   16.826   1.3288 0.9528084 1.810887 
1 1 1   29    7   39 o   16.626   0.8884   2.8093   0.2945   3.0754   0.4187   2.5484   0.4145   17.417   1.2018   15.835   1.3087 1.582459 1.776833 
1 1 1   29    7   40 o   6.2487   1.6562   0.3305   0.2810   0.3936   0.3753   0.2500   0.4240   6.4566   2.3000   6.0407   2.3837 0.4158831 3.312418 
1 1 1   29    7   41 o   12.331   1.0114   1.5624   0.2493   1.5104   0.3535   1.6140   0.3516   12.120   1.4584   12.542   1.4017 -0.4218874 2.022855 
1 1 1   29    7   42 o   10.972   1.1553   1.2521   0.2532   1.1834   0.3584   1.3205   0.3578   10.659   1.6812   11.285   1.5851 -0.6256809 2.310638 
1 1 1   29    7   43 o   10.038   1.2197   1.0751   0.2379   0.9327   0.3338   1.2221   0.3390   9.2433   1.8712   10.832   1.5650 -1.589056 2.439364 
1 1 1   29    7   44 f   14.173   0.7858   2.0432   0.2205   1.9653   0.2898   2.1503   0.3400   13.873   1.0444   14.472   1.1745 -0.5986300 1.571683 
1 1 1   29    7   45 o   10.351   1.0506   1.1643   0.2056   1.3131   0.2738   0.9718   0.3114   11.273   1.2144   9.4288   1.7148 1.844509 2.101257 
1 1 1   29    7   46 o   6.3312   1.3512   0.4496   0.1856   0.4015   0.2570   0.5021   0.2685   6.0140   1.9070   6.6483   1.9148 -0.6342740 2.702410 
1 1 1   29    7   47 o   4.6182   1.2582   0.1815   0.1642   0.2018   0.2315   0.1609   0.2330   4.7247   1.7873   4.5116   1.7713 0.2130532 2.516324 
1 1 1   29    7   48 o   3.1588   1.0299  -0.1416   0.1534  -0.0618   0.2138  -0.2265   0.2203   3.3789   1.5174   2.9388   1.3930 0.4401026 2.059875 
1 1 1   29    7   49 o   6.8499   1.0508   0.5338   0.1402   0.6032   0.1984   0.4647   0.1981   7.3480   1.4005   6.3517   1.5671 0.9962268 2.101683 
1 1 1   29    7   50 o   8.4546   0.7312   0.7581   0.1231   0.8096   0.1713   0.7030   0.1772   8.7778   0.9755   8.1314   1.0895 0.6463938 1.462430 
1 1 1   29    7   51 o   3.5601   1.0041   0.0648   0.1192   0.1907   0.1599  -0.0926   0.1788   4.2218   1.5014   2.8983   1.3336 1.323476 2.008124 
1 1 1   29    7   52 o   3.7328   1.0451   0.1201   0.1156   0.1124   0.1630   0.1278   0.1640   3.6847   1.4706   3.7810   1.4854 -0.9634495E-01 2.090233 
1 1 1   29    7   53 o   4.1454   1.0009   0.1950   0.0983   0.1720   0.1273   0.2290   0.1548   3.9034   1.3442   4.3873   1.4835 -0.4839051 2.001896 
1 1 1   29    7   54 o   3.4383   0.9308   0.0811   0.0962   0.2300   0.1492  -0.0248   0.1259   4.3036   1.4563   2.5730   1.1595 1.730670 1.861510 
1 1 1   29    7   55 o   9.3107   0.4598   0.8429   0.0630   0.8110   0.0683   1.0224   0.1621   8.9241   0.3829   9.6973   0.8360 -0.7731771 0.9195153 
1 1 1   29    7   56 o   3.4699   0.8744   0.1190   0.0846   0.2291   0.1216   0.0158   0.1177   4.2739   1.3039   2.6660   1.1654 1.607933 1.748796 
1 1 1   29    7   57 o   2.7140   0.7748   0.0389   0.0722  -0.0660   0.1124   0.1127   0.0942   2.2280   1.0374   3.1999   1.1510 -0.9718969 1.549530 
1 1 1   29    7   58 o   2.5854   0.7822   0.0261   0.0720   0.0338   0.1022   0.0185   0.1016   2.6357   1.1172   2.5351   1.0952 0.1006038 1.564453 
1 1 1   29    7   59 o   2.7271   0.7733   0.0553   0.0654   0.0900   0.0936   0.0222   0.0914   2.9944   1.1353   2.4599   1.0502 0.5345578 1.546569 
1 1 1   29    7   60 o   2.9964   0.7561   0.0954   0.0577   0.0763   0.0807   0.1152   0.0824   2.7993   1.0562   3.1935   1.0823 -0.3941872 1.512236 
1 1 1   29    7   61 o   2.7213   0.7006   0.0711   0.0511   0.0378   0.0717   0.1053   0.0727   2.3771   0.9643   3.0655   1.0167 -0.6884468 1.401285 
1 1 1   29    7   62 o   1.8886   0.5987  -0.0367   0.0495  -0.0933   0.0698   0.0204   0.0701   1.5610   0.7523   2.2162   0.9316 -0.6552075 1.197410 
1 1 1   29    7   63 o   2.0722   0.6134   0.0172   0.0428   0.0241   0.0603   0.0102   0.0607   2.1298   0.8773   2.0146   0.8577 0.1151555 1.226899 
1 1 1   29    7   64 o   1.9525   0.5870   0.0058   0.0410  -0.0189   0.0593   0.0285   0.0569   1.7756   0.7981   2.1294   0.8610 -0.3537951 1.173981 
1 1 1   29    8    0 o   51.418   1.1442   26.548   1.6605   26.548   1.6605   26.548   1.6605   51.418   1.6182   51.418   1.6182 0.000000 0.000000 
1 1 1   29    8    1 o   37.596   1.4564   14.186   1.0908   14.205   1.6168   14.171   1.4777   37.612   2.1494   37.580   1.9660 0.3222275E-01 2.912889 
1 1 1   29    8    2 o   82.783   0.9526   68.639   1.5772   69.166   2.2372   68.119   2.2238   83.099   1.3461   82.468   1.3483 0.6311951 1.905197 
1 1 1   29    8    3 o   30.379   1.7401   9.2384   1.0549   8.5911   1.4377   9.9935   1.5526   29.231   2.4592   31.527   2.4624 -2.295504 3.480112 
1 1 1   29    8    4 o   44.230   1.3645   19.752   1.1896   20.416   1.5709   18.858   1.8217   45.122   1.7407   43.339   2.1016 1.782265 2.728916 
1 1 1   29    8    5 o   11.887   3.0189   1.1780   0.9372   1.6757   1.2835   0.6094   1.3718   13.069   4.2711   10.705   4.2677 2.363513 6.037878 
1 1 1   29    8    6 o   15.247   2.9730   2.4397   0.9364   2.5423   1.2928   2.3266   1.3581   15.542   4.0995   14.952   4.3069 0.5903759 5.946033 
1 1 1   29    8    7 o   24.080   1.9172   5.9550   0.9049   6.8500   1.2325   4.9081   1.3329   26.103   2.3608   22.058   3.0214 4.044943 3.834400 
1 1 1   29    8    8 o   62.537   0.9606   39.122   1.1898   38.769   1.5735   39.594   1.8182   62.216   1.2646   62.859   1.4463 -0.6435471 1.921161 
1 1 1   29    8    9 o   87.786   0.8844   77.189   1.5526   77.462   2.1810   76.909   2.2108   87.944   1.2400   87.627   1.2615 0.3168869 1.768866 
1 1 1   29    8   10 o   72.975   0.9038   53.412   1.3052   53.824   1.7287   52.866   1.9903   73.312   1.1790   72.638   1.3700 0.6733627 1.807517 
1 1 1   29    8   11 o  114.300   0.8351  130.666   1.9031  128.700   2.5831  133.000   2.8145  113.367   1.1393  115.234   1.2212 -1.866470 1.670137 
1 1 1   29    8   12 o   52.777   0.8817   27.898   0.9297   27.822   1.2859   27.982   1.3458   52.703   1.2199   52.850   1.2732 -0.1474304 1.763321 
1 1 1   29    8   13 o   63.925   0.7976   40.883   1.0177   40.302   1.3927   41.549   1.4910   63.441   1.0976   64.410   1.1574 -0.9691505 1.595104 
1 1 1   29    8   14 o   76.273   0.7547   58.267   1.1508   58.803   1.6084   57.705   1.6472   76.634   1.0494   75.912   1.0849 0.7221375 1.509410 
1 1 1   29    8   15 o   35.622   1.0923   12.744   0.7769   13.178   1.0808   12.281   1.1176   36.253   1.4906   34.990   1.5971 1.263580 2.184617 
1 1 1   29    8   16 o   20.725   1.7250   4.3837   0.7049   5.0669   0.9779   3.6450   1.0168   22.443   2.1787   19.007   2.6750 3.436245 3.449996 
1 1 1   29    8   17 o   9.1504   2.4943   0.4771   0.6745   0.9621   0.9398  -0.0380   0.9685   10.352   3.6444   7.9486   3.4064 2.403615 4.988504 
1 1 1   29    8   18 o   15.155   2.2235   2.3916   0.6644   2.9943   0.9470   1.8073   0.9325   17.211   2.7513   13.099   3.4939 4.111209 4.447078 
1 1 1   29    8   19 o   17.592   1.8134   3.1272   0.6378   3.2215   0.9012   3.0327   0.9028   17.861   2.5230   17.324   2.6056 0.5370293 3.626878 
1 1 1   29    8   20 o   31.074   1.0755   9.6929   0.6681   9.7003   0.9307   9.6849   0.9595   31.088   1.4969   31.060   1.5446 0.2831268E-01 2.150933 
1 1 1   29    8   21 o   32.065   1.0174   10.360   0.6488   11.597   0.9158   9.1133   0.9192   34.002   1.3467   30.128   1.5255 3.873337 2.034883 
1 1 1   29    8   22 o   12.826   2.2816   1.7410   0.5859   1.8616   0.8284   1.6203   0.8289   13.264   3.1628   12.389   3.2894 0.8749580 4.563295 
1 1 1   29    8   23 o   64.979   0.6588   42.289   0.8559   42.082   1.1972   42.507   1.2242   64.817   0.9236   65.141   0.9397 -0.3245621 1.317535 
1 1 1   29    8   24 o   48.724   0.7113   23.770   0.6926   23.237   0.9576   24.354   1.0030   48.153   0.9943   49.295   1.0173 -1.141876 1.422540 
1 1 1   29    8   25 o   24.721   1.1347   6.1584   0.5602   6.4577   0.7854   5.8484   0.7992   25.339   1.5497   24.104   1.6578 1.234892 2.269331 
1 1 1   29    8   26 o   36.631   0.7957   13.443   0.5823   12.612   0.8078   14.342   0.8402   35.452   1.1393   37.809   1.1111 -2.357155 1.591371 
1 1 1   29    8   27 o   11.611   2.1052   1.4352   0.4927   1.5755   0.6957   1.2941   0.6977   12.168   2.8967   11.055   3.0556 1.112726 4.210423 
1 1 1   29    8   28 o   11.891   2.0163   1.5041   0.4739   1.4378   0.6612   1.5742   0.6796   11.619   2.8606   12.162   2.8424 -0.5425892 4.032694 
1 1 1   29    8   29 o   35.640   0.7252   12.745   0.5169   12.583   0.7270   12.911   0.7350   35.411   1.0266   35.869   1.0245 -0.4584236 1.450361 
1 1 1   29    8   30 o   27.265   0.9501   7.5019   0.5148   7.3277   0.7675   7.6443   0.6941   26.966   1.4231   27.565   1.2590 -0.5993748 1.900120 
1 1 1   29    8   31 o   8.1832   2.1100   0.5820   0.4488   0.5971   0.6462   0.5679   0.6238   8.2677   3.0107   8.0987   2.9571 0.1690311 4.220075 
1 1 1   29    8   32 o   7.6113   2.0206   0.4515   0.4197   0.6015   0.6078   0.3147   0.5803   8.1544   2.9246   7.0683   2.7889 1.086123 4.041221 
1 1 1   29    8   33 f   20.675   1.0263   4.3718   0.4190   4.7338   0.5656   3.9316   0.6238   21.656   1.3058   19.693   1.5837 1.962793 2.052562 
1 1 1   29    8   34 o   12.558   1.6458   1.6736   0.3997   2.1355   0.5728   1.2355   0.5579   14.436   1.9840   10.680   2.6265 3.755734 3.291645 
1 1 1   29    8   35 o   12.565   1.5477   1.6831   0.3726   2.1196   0.5282   1.2508   0.5256   14.385   1.8359   10.744   2.4921 3.640264 3.095342 
1 1 1   29    8   36 f   32.776   0.6230   10.857   0.4066   10.053   0.5879   11.593   0.5628   31.597   0.9304   33.955   0.8288 -2.358227 1.245996 
1 1 1   29    8   37 o   20.080   0.7800   4.0822   0.3126   4.3616   0.4411   3.8002   0.4432   20.780   1.0614   19.381   1.1434 1.398911 1.560086 
1 1 1   29    8   38 o   6.3140   1.6348   0.3522   0.2704   0.3110   0.3797   0.3946   0.3851   6.1173   2.2949   6.5108   2.3288 -0.3935375 3.269500 
1 1 1   29    8   39 o   14.551   0.9621   2.1708   0.2791   2.2599   0.3852   2.0724   0.4049   14.881   1.2943   14.221   1.4238 0.6604767 1.924127 
1 1 1   29    8   40 o   19.845   0.6858   3.9995   0.2714   4.2989   0.3811   3.6912   0.3866   20.613   0.9243   19.078   1.0133 1.534744 1.371584 
1 1 1   29    8   41 o   12.135   1.0030   1.5165   0.2433   1.4565   0.3376   1.5812   0.3509   11.885   1.4201   12.384   1.4167 -0.4989891 2.005933 
1 1 1   29    8   42 o   19.056   0.6111   3.6872   0.2324   3.8697   0.3240   3.4939   0.3335   19.552   0.8286   18.559   0.8984 0.9932060 1.222131 
1 1 1   29    8   43 o   7.1523   1.3881   0.5656   0.2099   0.4042   0.2942   0.7329   0.2995   6.1730   2.0448   8.1315   1.8779 -1.958463 2.776272 
1 1 1   29    8   44 o   20.385   0.5040   4.2165   0.2049   4.4867   0.2868   3.9343   0.2930   21.066   0.6807   19.705   0.7434 1.360258 1.007966 
1 1 1   29    8   45 o   13.716   0.6564   1.9323   0.1797   2.0242   0.2515   1.8362   0.2570   14.063   0.8941   13.370   0.9613 0.6930008 1.312793 
1 1 1   29    8   46 o   17.575   0.5049   3.1066   0.1759   2.8880   0.2311   3.4081   0.2713   16.860   0.6852   18.291   0.7416 -1.430773 1.009721 
1 1 1   29    8   47 o   8.7545   0.8845   0.8193   0.1537   0.7300   0.2211   0.9029   0.2139   8.2517   1.3397   9.2573   1.1551 -1.005617 1.768943 
1 1 1   29    8   48 o   5.7587   1.1307   0.3916   0.1476   0.5637   0.1989   0.1807   0.2202   7.0587   1.4588   4.4588   1.7279 2.599851 2.261379 
1 1 1   29    8   49 o   6.3587   1.0311   0.4668   0.1286   0.5217   0.1813   0.4111   0.1825   6.7823   1.3843   5.9352   1.5285 0.8470793 2.062179 
1 1 1   29    8   50 o   3.4734   1.0268   0.0626   0.1194   0.0713   0.1680   0.0537   0.1697   3.5137   1.4576   3.4331   1.4467 0.8057666E-01 2.053626 
1 1 1   29    8   51 o   4.1173   1.0538   0.1821   0.1133   0.1340   0.1669   0.2232   0.1543   3.8272   1.4998   4.4074   1.4807 -0.5801978 2.107586 
1 1 1   29    8   52 o   3.3458   0.9233   0.0829   0.0960   0.1726   0.1332  -0.0142   0.1386   3.9127   1.3725   2.7789   1.2355 1.133725 1.846627 
1 1 1   29    8   53 o   11.537   0.4242   1.3765   0.0977   1.2945   0.1328   1.4731   0.1441   11.168   0.5946   11.905   0.6052 -0.7373838 0.8483740 
1 1 1   29    8   54 o   4.0210   0.8835   0.1983   0.0778   0.1974   0.1013   0.1996   0.1216   4.0345   1.1805   4.0075   1.3148 0.2707624E-01 1.767007 
1 1 1   29    8   55 o   4.8966   0.7940   0.2974   0.0792   0.1928   0.1210   0.3759   0.1047   3.9480   1.3112   5.8451   0.8958 -1.897093 1.587962 
1 1 1   29    8   56 o   3.0556   0.8452   0.0867   0.0744   0.1123   0.1141   0.0678   0.0982   3.2688   1.2494   2.8425   1.1385 0.4262669 1.690340 
1 1 1   29    8   57 o   2.9381   0.8024   0.0779   0.0689   0.0361   0.0984   0.1182   0.0966   2.6180   1.1023   3.2583   1.1663 -0.6403260 1.604732 
1 1 1   29    8   58 o   2.6143   0.7333   0.0505   0.0568   0.0833   0.0887   0.0278   0.0739   2.9097   1.1048   2.3189   0.9644 0.5907438 1.466514 
1 1 1   29    8   59 o   3.6326   0.7137   0.1535   0.0548   0.1173   0.0771   0.1902   0.0778   3.2073   1.0470   4.0580   0.9701 -0.8506486 1.427375 
1 1 1   29    8   60 o   3.2012   0.7033   0.1159   0.0505   0.0906   0.0703   0.1429   0.0726   2.8919   0.9985   3.5105   0.9908 -0.6185701 1.406644 
1 1 1   29    8   61 o   3.4761   0.6454   0.1382   0.0455   0.1432   0.0636   0.1331   0.0650   3.5445   0.8965   3.4078   0.9286 0.1367722 1.290748 
1 1 1   29    8   62 o   2.3061   0.6099   0.0290   0.0432  -0.0327   0.0604   0.0938   0.0619   1.7064   0.7809   2.9057   0.9372 -1.199279 1.219879 
1 1 1   29    8   63 o   1.9108   0.5662  -0.0085   0.0403  -0.0648   0.0565   0.0496   0.0575   1.4660   0.6993   2.3555   0.8906 -0.8894817 1.132322 
1 1 1   29    9    0 o   55.734   0.8608   31.132   1.3555   31.132   1.3555   31.132   1.3555   55.734   1.2173   55.734   1.2173 0.000000 0.000000 
1 1 1   29    9    1 o   80.363   0.8259   64.687   1.3272   63.944   1.8881   65.413   1.8660   79.905   1.1815   80.821   1.1544 -0.9155960 1.651834 
1 1 1   29    9    2 o   59.060   0.9475   34.920   1.1185   36.745   1.6047   33.196   1.5598   60.560   1.3249   57.559   1.3549 3.001316 1.895053 
1 1 1   29    9    3 o   58.938   0.9334   34.795   1.0998   34.521   1.5311   35.086   1.5809   58.700   1.3042   59.176   1.3357 -0.4760094 1.866843 
1 1 1   29    9    4 o   28.606   1.5540   8.1952   0.8874   7.6597   1.2125   8.8129   1.3023   27.603   2.1962   29.608   2.1991 -2.004965 3.107964 
1 1 1   29    9    5 o   42.588   1.1566   18.187   0.9843   18.094   1.3633   18.288   1.4227   42.477   1.6047   42.699   1.6660 -0.2225113 2.313152 
1 1 1   29    9    6 o   35.688   1.2763   12.782   0.9106   12.292   1.2799   13.284   1.2959   34.994   1.8287   36.382   1.7809 -1.388420 2.552601 
1 1 1   29    9    7 o   62.720   0.9308   39.373   1.1663   40.251   1.6974   38.588   1.6052   63.379   1.3391   62.061   1.2933 1.318584 1.861612 
1 1 1   29    9    8 o   14.550   2.7230   2.2253   0.8043   2.3590   1.1663   2.1042   1.1106   14.951   3.8711   14.150   3.8306 0.8008318 5.446002 
1 1 1   29    9    9 o   70.637   0.8977   50.018   1.2675   48.516   1.8026   51.486   1.7827   69.585   1.2953   71.689   1.2433 -2.103600 1.795448 
1 1 1   29    9   10 o  108.737   0.8282  118.493   1.7951  119.188   2.4449  117.680   2.6440  109.091   1.1206  108.384   1.2197 0.7072754 1.656335 
1 1 1   29    9   11 f   41.606   1.0284   17.362   0.8550   17.534   1.1884   17.178   1.2311   41.822   1.4208   41.390   1.4872 0.4318810 2.056785 
1 1 1   29    9   12 o   51.902   0.9011   26.981   0.9341   26.769   1.2854   27.220   1.3597   51.687   1.2435   52.116   1.3045 -0.4285164 1.802201 
1 1 1   29    9   13 o   49.892   0.8896   24.954   0.8873   25.382   1.2448   24.512   1.2651   50.329   1.2367   49.455   1.2791 0.8742485 1.779133 
1 1 1   29    9   14 f   46.032   0.9295   21.253   0.8550   21.539   1.1890   20.946   1.2303   46.357   1.2824   45.708   1.3459 0.6488419 1.859034 
1 1 1   29    9   15 o   79.307   0.7547   63.044   1.1961   64.381   1.6715   61.639   1.7125   80.173   1.0424   78.441   1.0916 1.732079 1.509356 
1 1 1   29    9   16 o   54.901   0.8387   30.242   0.9146   30.509   1.2272   29.909   1.3719   55.181   1.1120   54.621   1.2558 0.5592194 1.677364 
1 1 1   29    9   17 f   19.103   1.7948   3.7132   0.6809   4.0241   0.9376   3.3663   0.9904   19.969   2.3477   18.237   2.7154 1.732725 3.589551 
1 1 1   29    9   18 o   37.619   0.9566   14.266   0.7160   15.176   0.9857   13.250   1.0418   38.903   1.2669   36.336   1.4335 2.567097 1.913151 
1 1 1   29    9   19 o   39.060   0.9197   15.327   0.7171   15.828   0.9954   14.786   1.0341   39.729   1.2528   38.390   1.3468 1.339146 1.839375 
1 1 1   29    9   20 o   18.991   1.5854   3.6403   0.6021   3.5917   0.8416   3.6912   0.8617   18.863   2.2308   19.120   2.2533 -0.2576408 3.170760 
1 1 1   29    9   21 o   10.522   2.3830   1.0739   0.5785   0.7398   0.7923   1.4555   0.8468   9.2564   3.3372   11.787   3.4025 -2.530933 4.765958 
1 1 1   29    9   22 o   68.555   0.6586   47.049   0.9024   45.985   1.2487   48.213   1.3056   67.746   0.9216   69.365   0.9411 -1.619026 1.317198 
1 1 1   29    9   23 o   37.805   0.8291   14.325   0.6263   13.522   0.8706   15.187   0.9018   36.707   1.1859   38.904   1.1590 -2.197208 1.658205 
1 1 1   29    9   24 o   30.839   0.9151   9.5477   0.5642   9.2216   0.7867   9.8931   0.8097   30.297   1.2983   31.381   1.2901 -1.084579 1.830286 
1 1 1   29    9   25 o   41.819   0.7288   17.542   0.6095   17.499   0.8591   17.586   0.8649   41.767   1.0285   41.870   1.0328 -0.1024399 1.457546 
1 1 1   29    9   26 o   48.598   0.6542   23.680   0.6358   23.710   0.8940   23.650   0.9045   48.629   0.9192   48.566   0.9312 0.6327820E-01 1.308479 
1 1 1   29    9   27 o   12.028   1.9623   1.5329   0.4695   1.0697   0.6476   2.0463   0.6817   10.108   2.9940   13.948   2.5375 -3.839706 3.924665 
1 1 1   29    9   28 f   23.527   0.9925   5.5777   0.4668   5.3656   0.6579   5.7928   0.6625   23.073   1.4256   23.980   1.3814 -0.9067745 1.985077 
1 1 1   29    9   29 o   30.911   0.7545   9.5960   0.4663   9.9229   0.6704   9.2899   0.6489   31.421   1.0669   30.402   1.0672 1.018732 1.509000 
1 1 1   29    9   30 f   24.276   0.8792   5.9423   0.4266   5.7634   0.6080   6.1157   0.5986   23.912   1.2713   24.640   1.2147 -0.7283916 1.758308 
1 1 1   29    9   31 o   14.398   1.3788   2.1322   0.3921   1.7587   0.5554   2.5036   0.5538   13.104   2.1192   15.691   1.7646 -2.587572 2.757636 
1 1 1   29    9   32 o   44.303   0.5850   19.726   0.5172   19.439   0.7539   19.981   0.7108   43.991   0.8568   44.614   0.7966 -0.6224251 1.169926 
1 1 1   29    9   33 o   24.313   0.8040   5.9662   0.3904   5.9403   0.5660   5.9897   0.5393   24.257   1.1667   24.369   1.1065 -0.1121597 1.607969 
1 1 1   29    9   34 o   34.651   0.6135   12.073   0.4247   11.965   0.5864   12.191   0.6160   34.494   0.8501   34.809   0.8848 -0.3157692 1.226980 
1 1 1   29    9   35 f   25.927   0.7261   6.7779   0.3763   6.6257   0.5216   6.9432   0.5434   25.626   1.0177   26.229   1.0359 -0.6026268 1.452178 
1 1 1   29    9   36 o   19.460   0.8716   3.8586   0.3378   4.1621   0.4705   3.5359   0.4851   20.269   1.1607   18.651   1.3005 1.617615 1.743160 
1 1 1   29    9   37 o   22.782   0.7623   5.2691   0.3466   5.5138   0.4834   5.0100   0.4974   23.339   1.0355   22.225   1.1190 1.114241 1.524635 
1 1 1   29    9   38 o   22.083   0.6549   4.9415   0.2886   5.1537   0.4013   4.7142   0.4153   22.585   0.8885   21.581   0.9623 1.003557 1.309758 
1 1 1   29    9   39 o   6.6016   1.5924   0.4130   0.2587   0.2379   0.3464   0.6338   0.3889   5.5929   2.1671   7.6103   2.3339 -2.017395 3.184851 
1 1 1   29    9   40 o   13.042   0.9017   1.7370   0.2345   1.5855   0.3190   1.9152   0.3460   12.424   1.2838   13.659   1.2665 -1.235350 1.803436 
1 1 1   29    9   41 o   4.6923   1.3746   0.0868   0.2133   0.1660   0.2930  -0.0026   0.3112   4.9687   1.9750   4.4159   1.9123 0.5527725 2.749154 
1 1 1   29    9   42 o   4.4170   1.3131   0.0463   0.2012   0.1499   0.2767  -0.0699   0.2930   4.7853   1.9136   4.0486   1.7985 0.7367239 2.626135 
1 1 1   29    9   43 o   11.794   0.8016   1.4379   0.1890   1.3943   0.2676   1.4812   0.2669   11.609   1.1527   11.978   1.1142 -0.3691454 1.603114 
1 1 1   29    9   44 o   4.7382   1.2839   0.1828   0.1734   0.0986   0.2410   0.2732   0.2496   4.2701   1.7559   5.2063   1.8735 -0.9362097 2.567706 
1 1 1   29    9   45 o   18.383   0.4627   3.4177   0.1695   3.0155   0.2326   3.8726   0.2474   17.226   0.6752   19.540   0.6330 -2.314035 0.9254712 
1 1 1   29    9   46 o   9.7494   0.8334   1.0058   0.1622   0.9990   0.2228   1.0135   0.2367   9.7295   1.1447   9.7693   1.2116 -0.3973579E-01 1.666870 
1 1 1   29    9   47 o   5.1211   1.2123   0.2987   0.1467   0.2676   0.2181   0.3244   0.1982   4.9441   1.7541   5.2982   1.6740 -0.3540630 2.424683 
1 1 1   29    9   48 o   7.7500   0.9310   0.6659   0.1377   0.6642   0.1776   0.6683   0.2179   7.8733   1.1280   7.6268   1.4815 0.2465062 1.862009 
1 1 1   29    9   49 o   3.8995   1.0589   0.1275   0.1192   0.0514   0.1619   0.2177   0.1762   3.3590   1.4140   4.4400   1.5765 -1.081047 2.117760 
1 1 1   29    9   50 o   3.9556   1.0351   0.1418   0.1139   0.0446   0.1539   0.2597   0.1695   3.2312   1.3702   4.6801   1.5519 -1.448970 2.070268 
1 1 1   29    9   51 o   4.1749   0.8955   0.1812   0.0925   0.0439   0.1257   0.3439   0.1368   2.9639   1.2467   5.3858   1.2858 -2.421852 1.790968 
1 1 1   29    9   52 o   3.2022   0.8911   0.0919   0.0845   0.0579   0.1172   0.1288   0.1221   2.9387   1.2180   3.4657   1.3011 -0.5270000 1.782266 
1 1 1   29    9   53 o   4.7612   0.7534   0.2584   0.0747   0.1384   0.1003   0.4074   0.1117   3.4527   1.1930   6.0697   0.9205 -2.617004 1.506883 
1 1 1   29    9   54 o   3.5553   0.8181   0.1431   0.0691   0.0895   0.0940   0.2059   0.1018   2.9926   1.1370   4.1181   1.1767 -1.125562 1.636247 
1 1 1   29    9   55 o   2.7835   0.8077   0.0562   0.0717   0.0554   0.1078   0.0568   0.0961   2.8238   1.1690   2.7432   1.1150 0.8056474E-01 1.615498 
1 1 1   29    9   56 o   2.2121   0.6869  -0.0026   0.0589   0.0166   0.0793  -0.0261   0.0879   2.2940   0.9788   2.1302   0.9639 0.1638041 1.373710 
1 1 1   29    9   57 o   6.1636   0.4362   0.3967   0.0532   0.4067   0.0817   0.3893   0.0701   6.2119   0.6579   6.1153   0.5728 0.9667444E-01 0.8723237 
1 1 1   29    9   58 o   2.1999   0.6666   0.0060   0.0543  -0.0364   0.0819   0.0392   0.0726   2.0010   0.9131   2.3988   0.9714 -0.3978248 1.333235 
1 1 1   29    9   59 o   2.8843   0.7231   0.0879   0.0526   0.1033   0.0742   0.0723   0.0746   3.0460   1.0269   2.7226   1.0183 0.3233347 1.446189 
1 1 1   29    9   60 o   2.0742   0.6307  -0.0064   0.0497   0.0434   0.0705  -0.0557   0.0701   2.4156   0.9658   1.7329   0.8113 0.6826816 1.261334 
1 1 1   29    9   61 o   2.0416   0.6179   0.0086   0.0450   0.0047   0.0630   0.0127   0.0642   2.0020   0.8636   2.0812   0.8840 -0.7916212E-01 1.235765 
1 1 1   29    9   62 o   1.8973   0.5823   0.0004   0.0410   0.0047   0.0578  -0.0040   0.0581   1.9294   0.8299   1.8652   0.8170 0.6421375E-01 1.164536 
1 1 1   29   10    0 o   64.689   0.9475   41.947   1.7320   41.947   1.7320   41.947   1.7320   64.689   1.3400   64.689   1.3400 0.000000 0.000000 
1 1 1   29   10    1 o  106.591   0.8613  113.823   1.8362  114.379   2.6028  113.272   2.5908  106.850   1.2180  106.331   1.2183 0.5184860 1.722691 
1 1 1   29   10    2 o   43.843   1.1348   19.337   0.9914   18.536   1.4473   20.046   1.3609   42.977   1.6838   44.709   1.5219 -1.731339 2.269677 
1 1 1   29   10    3 o   65.739   0.8102   43.287   1.0649   43.260   1.4887   43.315   1.5240   65.720   1.1326   65.759   1.1588 -0.3945160E-01 1.620373 
1 1 1   29   10    4 o   28.559   1.3779   8.2485   0.7819   8.9548   1.0796   7.4696   1.1339   29.863   1.8077   27.256   2.0800 2.606878 2.755755 
1 1 1   29   10    5 o   30.035   1.3338   9.0402   0.7972   8.8503   1.0700   9.2771   1.1952   29.687   1.8021   30.383   1.9669 -0.6953564 2.667603 
1 1 1   29   10    6 o   49.125   0.8687   24.143   0.8528   23.192   1.1781   25.191   1.2360   48.110   1.2244   50.141   1.2326 -2.030605 1.737325 
1 1 1   29   10    7 o   48.164   0.8980   23.313   0.8626   21.926   1.2412   24.609   1.1996   46.769   1.3269   49.558   1.2103 -2.788822 1.795996 
1 1 1   29   10    8 o   33.768   1.1244   11.433   0.7591   11.060   1.0564   11.832   1.0915   33.199   1.5910   34.337   1.5894 -1.138279 2.248853 
1 1 1   29   10    9 f   49.596   0.8707   24.508   0.8579   23.498   1.1392   25.833   1.3039   48.426   1.1762   50.766   1.2842 -2.339603 1.741436 
1 1 1   29   10   10 o   59.223   0.8264   35.027   0.9757   33.753   1.3191   36.567   1.4500   58.041   1.1363   60.406   1.2002 -2.364693 1.652788 
1 1 1   29   10   11 o   67.184   0.8672   45.095   1.1622   47.195   1.7203   43.332   1.5762   68.614   1.2536   65.753   1.1986 2.860870 1.734379 
1 1 1   29   10   12 o   78.998   0.7610   62.525   1.2021   62.434   1.7191   62.613   1.6815   78.940   1.0889   79.056   1.0635 -0.1164169 1.522076 
1 1 1   29   10   13 o   31.095   1.1564   9.7066   0.7188   9.2382   1.0044   10.198   1.0290   30.325   1.6561   31.865   1.6145 -1.539974 2.312882 
1 1 1   29   10   14 o   22.969   1.4759   5.3118   0.6774   5.0207   0.9466   5.6174   0.9699   22.321   2.1204   23.616   2.0535 -1.294798 2.951811 
1 1 1   29   10   15 o   47.617   0.8272   22.729   0.7877   22.699   1.1137   22.759   1.1143   47.586   1.1703   47.649   1.1693 -0.6364059E-01 1.654309 
1 1 1   29   10   16 o   21.505   1.5141   4.6575   0.6498   4.2518   0.9026   5.0943   0.9364   20.529   2.1983   22.481   2.0827 -1.952232 3.028232 
1 1 1   29   10   17 o   29.876   1.1339   8.9698   0.6774   9.1530   0.9623   8.7898   0.9538   30.179   1.5944   29.572   1.6127 0.6064281 2.267770 
1 1 1   29   10   18 o   86.391   0.7157   74.787   1.2365   73.181   1.7389   76.429   1.7587   85.452   1.0174   87.330   1.0069 -1.877777 1.431465 
1 1 1   29   10   19 o   47.589   0.7918   22.698   0.7532   21.602   1.0517   23.851   1.0792   46.409   1.1331   48.769   1.1064 -2.359837 1.583685 
1 1 1   29   10   20 o   23.778   1.2423   5.7095   0.5886   5.8513   0.8044   5.5461   0.8635   24.105   1.6686   23.451   1.8410 0.6546764 2.484654 
1 1 1   29   10   21 o   34.565   0.9023   11.996   0.6232   11.909   0.8616   12.092   0.9024   34.436   1.2510   34.694   1.3005 -0.2574425 1.804515 
1 1 1   29   10   22 o   34.046   0.8944   11.579   0.6050   11.108   0.8041   12.194   0.9185   33.259   1.2088   34.833   1.3185 -1.573956 1.788753 
1 1 1   29   10   23 o   10.927   2.2431   1.2605   0.5190   1.3248   0.7063   1.1850   0.7651   11.172   3.0683   10.681   3.2730 0.4912062 4.486286 
1 1 1   29   10   24 o   33.200   0.8578   11.054   0.5681   10.805   0.7729   11.347   0.8379   32.798   1.1783   33.602   1.2469 -0.8038292 1.715559 
1 1 1   29   10   25 o   29.499   0.9031   8.7492   0.5318   8.7086   0.7292   8.7953   0.7773   29.431   1.2388   29.567   1.3145 -0.1361427 1.806290 
1 1 1   29   10   26 f   14.859   1.6589   2.2723   0.4786   1.9279   0.6512   2.6769   0.7057   13.512   2.5036   16.207   2.1772 -2.694654 3.317815 
1 1 1   29   10   27 o   12.203   1.8944   1.5760   0.4514   1.2155   0.6117   2.0068   0.6688   10.641   2.8261   13.765   2.5234 -3.123772 3.788742 
1 1 1   29   10   28 o   39.218   0.6605   15.479   0.5169   16.312   0.7225   14.606   0.7399   40.307   0.8963   38.129   0.9703 2.178501 1.320924 
1 1 1   29   10   29 o   11.636   1.8013   1.4763   0.4071   1.6776   0.5494   1.2312   0.6062   12.598   2.2629   10.674   2.8033 1.923229 3.602601 
1 1 1   29   10   30 o   16.454   1.1938   2.7604   0.3898   2.8041   0.5224   2.7055   0.5855   16.620   1.5717   16.287   1.7974 0.3324146 2.387639 
1 1 1   29   10   31 o   23.526   0.8504   5.5910   0.4001   5.6462   0.5635   5.5349   0.5681   23.645   1.1916   23.406   1.2136 0.2384834 1.700808 
1 1 1   29   10   32 f   41.641   0.5791   17.435   0.4819   17.303   0.6939   17.557   0.6697   41.484   0.8364   41.798   0.8011 -0.3131523 1.158175 
1 1 1   29   10   33 o   25.530   0.6971   6.5720   0.3559   6.5525   0.5062   6.5911   0.5006   25.491   0.9928   25.569   0.9789 -0.7790375E-01 1.394252 
1 1 1   29   10   34 o   23.100   0.7642   5.3839   0.3521   5.5374   0.5206   5.2545   0.4779   23.395   1.1126   22.805   1.0479 0.5905094 1.528372 
1 1 1   29   10   35 o   7.0046   1.8466   0.2674   0.3719   0.8337   0.5832  -0.1205   0.4827   8.7961   2.8791   5.2131   2.3131 3.583016 3.693194 
1 1 1   29   10   36 o   5.1166   1.5867  -0.0573   0.3114  -0.0187   0.4472  -0.0936   0.4340   5.2567   2.2847   4.9764   2.2025 0.2803745 3.173479 
1 1 1   29   10   37 o   6.3469   1.7248   0.3289   0.3085   0.3069   0.4314   0.3519   0.4414   6.2395   2.4183   6.4542   2.4601 -0.2146955 3.449623 
1 1 1   29   10   38 o   9.1011   1.5608   0.9332   0.2816   1.0303   0.3799   0.8149   0.4194   9.6852   2.0268   8.5169   2.3743 1.168334 3.121694 
1 1 1   29   10   39 o   5.6944   1.5109   0.2149   0.2514  -0.0484   0.3463   0.5080   0.3654   4.5077   1.9845   6.8811   2.2788 -2.373389 3.021812 
1 1 1   29   10   40 o   11.024   0.9524   1.2593   0.2099   1.2952   0.2982   1.2241   0.2956   11.184   1.3333   10.865   1.3603 0.3193312 1.904752 
1 1 1   29   10   41 o   5.5656   1.3850   0.3107   0.1922   0.3553   0.2737   0.2673   0.2700   5.8154   1.9723   5.3158   1.9449 0.4996104 2.769964 
1 1 1   29   10   42 o   6.8469   1.2751   0.5335   0.1799   0.6499   0.2512   0.4109   0.2578   7.6258   1.6918   6.0681   1.9083 1.557718 2.550246 
1 1 1   29   10   43 f   11.709   0.7400   1.4227   0.1725   1.5855   0.2454   1.2636   0.2425   12.393   0.9902   11.024   1.1000 1.369502 1.480038 
1 1 1   29   10   44 o   10.219   0.7988   1.0926   0.1625   1.2406   0.2354   0.9579   0.2246   10.899   1.0801   9.5390   1.1771 1.359957 1.597519 
1 1 1   29   10   45 o   10.428   0.7448   1.1401   0.1536   1.3714   0.2229   0.9311   0.2119   11.471   0.9717   9.3854   1.1291 2.085522 1.489686 
1 1 1   29   10   46 f   5.3224   1.1948   0.3203   0.1519   0.1710   0.2155   0.4679   0.2142   4.3595   1.7052   6.2853   1.6740 -1.925739 2.389508 
1 1 1   29   10   47 o   12.779   0.5323   1.6733   0.1346   1.5958   0.1764   1.7815   0.2084   12.451   0.7083   13.107   0.7949 -0.6557627 1.064675 
1 1 1   29   10   48 o   4.5158   1.1528   0.2226   0.1311   0.2047   0.1675   0.2509   0.2107   4.3191   1.5366   4.7125   1.7189 -0.3933835 2.305585 
1 1 1   29   10   49 o   3.9342   1.0420   0.1534   0.1107   0.1084   0.1465   0.2135   0.1691   3.5403   1.3999   4.3280   1.5438 -0.7877021 2.084005 
1 1 1   29   10   50 o   10.021   0.4466   1.0287   0.0886   0.9537   0.1158   1.1347   0.1376   9.6024   0.6029   10.440   0.6589 -0.8380013 0.8931353 
1 1 1   29   10   51 o   3.1111   0.8689   0.0830   0.0815   0.0391   0.1138   0.1293   0.1168   2.7841   1.1795   3.4382   1.2763 -0.6541481 1.737853 
1 1 1   29   10   52 f   7.4085   0.4817   0.5778   0.0710   0.4982   0.0971   0.6690   0.1039   6.8466   0.7093   7.9704   0.6519 -1.123775 0.9633597 
1 1 1   29   10   53 o   3.9900   0.7686   0.1848   0.0647   0.1278   0.0875   0.2536   0.0962   3.3321   1.1150   4.6479   1.0581 -1.315792 1.537199 
1 1 1   29   10   54 o   6.1704   0.4267   0.3768   0.0507   0.2617   0.0646   0.5617   0.0818   4.9865   0.6473   7.3542   0.5560 -2.367720 0.8533398 
1 1 1   29   10   55 o   2.8585   0.7386   0.0818   0.0569   0.1137   0.0775   0.0446   0.0837   3.1681   1.0497   2.5490   1.0393 0.6190991 1.477172 
1 1 1   29   10   56 o   6.6435   0.4151   0.4558   0.0548   0.4978   0.0838   0.4244   0.0723   6.8987   0.6074   6.3884   0.5660 0.5103679 0.8302397 
1 1 1   29   10   57 o   2.9191   0.6996   0.0772   0.0502   0.0323   0.0635   0.1520   0.0819   2.2410   0.9080   3.5972   1.0647 -1.356270 1.399270 
1 1 1   29   10   58 o   2.6888   0.7215   0.0680   0.0536   0.0766   0.0756   0.0593   0.0759   2.7710   1.0271   2.6066   1.0136 0.1644263 1.443037 
1 1 1   29   10   59 o   2.9718   0.6785   0.0972   0.0474   0.1279   0.0663   0.0653   0.0676   3.3382   0.9486   2.6054   0.9703 0.7328007 1.356975 
1 1 1   29   10   60 o   2.7493   0.6502   0.0804   0.0429   0.0574   0.0605   0.1037   0.0608   2.4674   0.9178   3.0312   0.9213 -0.5637548 1.300434 
1 1 1   29   10   61 f   2.2835   0.6212   0.0414   0.0408   0.0620   0.0576   0.0208   0.0578   2.4988   0.9002   2.0683   0.8562 0.4305182 1.242330 
1 1 1   29   11    0 o   50.268   0.9759   25.364   1.3853   25.364   1.3853   25.364   1.3853   50.268   1.3802   50.268   1.3802 0.000000 0.000000 
1 1 1   29   11    1 o   87.959   0.7771   77.517   1.3670   77.473   1.9373   77.560   1.9293   87.934   1.1016   87.984   1.0964 -0.5010223E-01 1.554196 
1 1 1   29   11    2 o   59.375   0.8611   35.317   1.0221   33.874   1.4279   36.832   1.4638   58.132   1.2282   60.619   1.2074 -2.487698 1.722256 
1 1 1   29   11    3 o   89.065   0.7862   79.466   1.3949   79.667   2.0672   79.298   1.8901   89.160   1.1593   88.969   1.0622 0.1912994 1.572320 
1 1 1   29   11    4 f   49.671   0.8953   24.717   0.8885   25.146   1.2902   24.331   1.2254   50.078   1.2882   49.265   1.2437 0.8135490 1.790590 
1 1 1   29   11    5 o   55.208   0.8400   30.550   0.9272   30.508   1.3262   30.590   1.2969   55.169   1.2019   55.246   1.1738 -0.7704544E-01 1.679977 
1 1 1   29   11    6 o   14.246   2.4620   2.2291   0.7025   2.6967   0.9194   1.5730   1.0891   16.056   2.9748   12.437   3.9239 3.619207 4.924099 
1 1 1   29   11    7 o   38.666   0.9988   15.032   0.7641   14.781   1.1641   15.222   1.0128   38.372   1.5169   38.960   1.2998 -0.5878983 1.997642 
1 1 1   29   11    8 o   19.559   1.6635   3.8826   0.6470   4.2495   0.9012   3.4923   0.9295   20.530   2.1949   18.589   2.5002 1.941216 3.326952 
1 1 1   29   11    9 o   32.616   1.0519   10.702   0.6847   11.213   0.9537   10.158   0.9836   33.427   1.4266   31.805   1.5463 1.621853 2.103860 
1 1 1   29   11   10 o   26.254   1.2811   6.8257   0.6673   6.0611   0.8795   7.8630   1.0244   24.550   1.7913   27.958   1.8320 -3.408314 2.562233 
1 1 1   29   11   11 o   25.589   1.2376   6.5760   0.6325   6.4322   0.8676   6.7390   0.9240   25.294   1.7150   25.884   1.7849 -0.5904388 2.475289 
1 1 1   29   11   12 o   63.069   0.6871   39.859   0.8664   40.367   1.2151   39.333   1.2358   63.480   0.9571   62.658   0.9862 0.8217468 1.374250 
1 1 1   29   11   13 o   23.481   1.2971   5.5529   0.6073   5.0097   0.8503   6.1187   0.8678   22.301   1.9063   24.660   1.7596 -2.358278 2.594250 
1 1 1   29   11   14 o   21.700   1.3707   4.7397   0.5945   4.5484   0.8227   4.9486   0.8599   21.242   1.9366   22.157   1.9405 -0.9146614 2.741497 
1 1 1   29   11   15 f   31.600   0.9813   10.010   0.6196   9.5711   0.8543   10.498   0.8999   30.870   1.3836   32.329   1.3918 -1.459339 1.962557 
1 1 1   29   11   16 o   32.498   0.9475   10.607   0.6158   10.450   0.8690   10.766   0.8728   32.256   1.3470   32.741   1.3329 -0.4846840 1.894977 
1 1 1   29   11   17 o   58.949   0.6473   34.823   0.7631   35.654   1.0843   34.007   1.0740   59.647   0.9089   58.251   0.9219 1.396370 1.294629 
1 1 1   29   11   18 o   47.101   0.6964   22.236   0.6558   21.887   0.9143   22.605   0.9412   46.722   0.9785   47.480   0.9911 -0.7577667 1.392750 
1 1 1   29   11   19 o   22.062   1.2462   4.9156   0.5397   3.7472   0.7417   6.2301   0.7867   19.254   1.9262   24.870   1.5817 -5.615885 2.492366 
1 1 1   29   11   20 o   48.562   0.6979   23.654   0.6777   23.189   0.9577   24.120   0.9592   48.083   0.9959   49.041   0.9779 -0.9580956 1.395733 
1 1 1   29   11   21 o   22.229   1.1873   4.9859   0.5278   5.0039   0.7421   4.9675   0.7509   22.272   1.6660   22.187   1.6922 0.8430290E-01 2.374654 
1 1 1   29   11   22 o   27.409   0.9715   7.5722   0.5315   7.7773   0.7356   7.3482   0.7689   27.804   1.3228   27.014   1.4232 0.7905846 1.943016 
1 1 1   29   11   23 o   20.217   1.2272   4.1584   0.4928   4.6561   0.6911   3.6437   0.7028   21.471   1.6094   18.963   1.8531 2.507755 2.454390 
1 1 1   29   11   24 o   41.330   0.7161   17.057   0.5895   16.097   0.7914   18.253   0.8836   40.036   0.9883   42.623   1.0365 -2.586891 1.432138 
1 1 1   29   11   25 o   19.359   1.1656   3.7923   0.4510   3.6311   0.6265   3.9658   0.6498   18.931   1.6547   19.787   1.6421 -0.8553162 2.331159 
1 1 1   29   11   26 o   17.729   1.2080   3.1777   0.4253   2.6844   0.5828   3.7394   0.6220   16.250   1.7933   19.208   1.6190 -2.958172 2.416014 
1 1 1   29   11   27 o   28.741   0.7699   8.3086   0.4423   8.1083   0.6132   8.5257   0.6386   28.382   1.0803   29.100   1.0973 -0.7183495 1.539862 
1 1 1   29   11   28 o   19.749   1.0029   3.9419   0.3957   3.7395   0.5459   4.1660   0.5744   19.215   1.4206   20.282   1.4161 -1.066980 2.005804 
1 1 1   29   11   29 f   31.486   0.6708   9.9791   0.4223   10.085   0.5930   9.8699   0.6016   31.659   0.9366   31.314   0.9606 0.3449059 1.341602 
1 1 1   29   11   30 o   17.239   1.0241   3.0224   0.3527   3.0578   0.4883   2.9838   0.5098   17.353   1.4071   17.126   1.4885 0.2266769 2.048283 
1 1 1   29   11   31 o   6.7358   1.7759   0.3506   0.3291   0.1534   0.4538   0.5696   0.4782   5.8878   2.4131   7.5838   2.6061 -1.696081 3.551780 
1 1 1   29   11   32 o   6.3639   1.8203   0.2244   0.3599   0.2306   0.5048   0.2181   0.5133   6.3663   2.5684   6.3615   2.5803 0.4801750E-02 3.640697 
1 1 1   29   11   33 o   10.680   1.5332   1.2159   0.3149   1.0247   0.4183   1.4659   0.4784   9.6942   2.2062   11.666   2.1297 -1.971453 3.066372 
1 1 1   29   11   34 o   18.112   0.9328   3.3639   0.3364   3.0449   0.4797   3.6725   0.4719   17.243   1.3911   18.982   1.2431 -1.738850 1.865632 
1 1 1   29   11   35 o   6.9653   1.7719   0.3885   0.3027   0.2213   0.3661   0.7495   0.5379   5.6256   2.2167   8.3051   2.7650 -2.679543 3.543845 
1 1 1   29   11   36 o   22.835   0.7172   5.3127   0.3264   5.7055   0.4560   4.9002   0.4673   23.721   0.9613   21.949   1.0646 1.771832 1.434371 
1 1 1   29   11   37 o   5.7256   1.6139   0.1833   0.2975   0.4178   0.3888  -0.1481   0.4622   6.5095   2.3388   4.9417   2.2246 1.567835 3.227807 
1 1 1   29   11   38 o   4.0933   1.3261  -0.1981   0.2456  -0.1316   0.3501  -0.2626   0.3446   4.2770   1.9302   3.9097   1.8189 0.3672678 2.652184 
1 1 1   29   11   39 o   6.9315   1.5872   0.5326   0.2516   0.4910   0.3561   0.5741   0.3556   6.7156   2.2496   7.1474   2.2396 -0.4318299 3.174345 
1 1 1   29   11   40 o   12.252   0.9808   1.5725   0.2397   1.5136   0.3252   1.6424   0.3546   12.016   1.3534   12.487   1.4199 -0.4718103 1.961541 
1 1 1   29   11   41 o   12.604   0.8413   1.6681   0.2107   1.5334   0.3071   1.7878   0.2895   12.083   1.2706   13.125   1.1029 -1.041513 1.682531 
1 1 1   29   11   42 o   22.950   0.4633   5.3483   0.2126   5.4068   0.2976   5.2873   0.3038   23.084   0.6446   22.816   0.6658 0.2675018 0.9266880 
1 1 1   29   11   43 o   4.6179   1.2186   0.1301   0.1766   0.3957   0.2445  -0.1599   0.2554   5.8422   1.8609   3.3937   1.5739 2.448586 2.437266 
1 1 1   29   11   44 o   13.936   0.6241   2.0134   0.1738   1.8933   0.2432   2.1387   0.2484   13.501   0.9005   14.370   0.8643 -0.8694773 1.248208 
1 1 1   29   11   45 o   6.9157   1.1688   0.5703   0.1615   0.4447   0.2287   0.6952   0.2280   6.0623   1.7744   7.7691   1.5218 -1.706751 2.337623 
1 1 1   29   11   46 o   5.2288   1.1123   0.3226   0.1317   0.4312   0.1832   0.2064   0.1894   6.0446   1.5165   4.4129   1.6275 1.631748 2.224532 
1 1 1   29   11   47 o   11.010   0.5783   1.2599   0.1249   1.2268   0.1609   1.3101   0.1982   10.873   0.7400   11.146   0.8890 -0.2733269 1.156686 
1 1 1   29   11   48 o   7.2011   0.8136   0.5868   0.1097   0.6087   0.1398   0.5516   0.1770   7.5400   0.9270   6.8621   1.3374 0.6779180 1.627283 
1 1 1   29   11   49 o   7.5062   0.6027   0.6052   0.0903   0.6214   0.1254   0.5878   0.1302   7.6283   0.8218   7.3840   0.8818 0.2442284 1.205358 
1 1 1   29   11   50 o   8.2140   0.5161   0.7180   0.0847   0.7487   0.1215   0.6889   0.1183   8.3886   0.7241   8.0393   0.7356 0.3492842 1.032217 
1 1 1   29   11   51 o   3.1708   0.8668   0.1010   0.0781   0.1127   0.1135   0.0906   0.1075   3.2699   1.2473   3.0717   1.2040 0.1981280 1.733556 
1 1 1   29   11   52 o   7.4752   0.3802   0.5569   0.0557   0.4702   0.0706   0.6992   0.0905   6.7424   0.5239   8.2080   0.5511 -1.465583 0.7604080 
1 1 1   29   11   53 o   2.2425   0.6947  -0.0192   0.0631  -0.0865   0.0895   0.0472   0.0889   1.8709   0.8873   2.6141   1.0692 -0.7431467 1.389405 
1 1 1   29   11   54 o   6.1170   0.3543   0.3621   0.0410   0.3184   0.0492   0.4604   0.0738   5.5749   0.4415   6.6590   0.5542 -1.084131 0.7085583 
1 1 1   29   11   55 o   2.0353   0.6301  -0.0075   0.0502   0.0220   0.0685  -0.0419   0.0739   2.2104   0.9245   1.8602   0.8564 0.3502008 1.260244 
1 1 1   29   11   56 o   2.4922   0.6732   0.0555   0.0468   0.0642   0.0636   0.0451   0.0693   2.5643   0.9431   2.4201   0.9609 0.1441910 1.346425 
1 1 1   29   11   57 o   4.0001   0.6360   0.1816   0.0499   0.2160   0.0718   0.1495   0.0694   4.3982   0.8461   3.6020   0.9496 0.7961681 1.271916 
1 1 1   29   11   58 o   2.5612   0.6715   0.0625   0.0453   0.0697   0.0694   0.0572   0.0598   2.6628   0.9847   2.4595   0.9132 0.2032294 1.342907 
1 1 1   29   11   59 o   3.3329   0.6215   0.1262   0.0421   0.1160   0.0596   0.1363   0.0596   3.1957   0.8963   3.4701   0.8613 -0.2743821 1.243091 
1 1 1   29   11   60 o   3.3133   0.5852   0.1230   0.0388   0.1403   0.0561   0.1072   0.0537   3.5412   0.8098   3.0853   0.8450 0.4558206 1.170406 
1 1 1   29   12    0 o   5.5250   2.5067   0.1017   0.8573   0.1017   0.8573   0.1017   0.8573   5.5250   3.5451   5.5250   3.5451 0.000000 0.000000 
1 1 1   29   12    1 o   54.874   0.7681   30.182   0.8424   30.089   1.2131   30.268   1.1707   54.790   1.1070   54.958   1.0651 -0.1678352 1.536224 
1 1 1   29   12    2 f   26.034   1.3174   6.8798   0.6800   6.0888   0.9864   7.5962   0.9388   24.582   2.0064   27.486   1.7078 -2.903404 2.634792 
1 1 1   29   12    3 o   62.576   0.7760   39.219   0.9624   39.457   1.4645   39.038   1.2768   62.734   1.1672   62.418   1.0228 0.3157082 1.551947 
1 1 1   29   12    4 o   85.160   0.7090   72.668   1.2073   72.380   1.7221   72.946   1.6931   84.992   1.0131   85.327   0.9921 -0.3354034 1.417992 
1 1 1   29   12    5 o   32.141   1.1444   10.361   0.7348   10.984   1.0671   9.8000   1.0134   33.057   1.6140   31.224   1.6228 1.833250 2.288799 
1 1 1   29   12    6 o   42.625   0.9640   18.246   0.8167   18.156   1.2236   18.319   1.0968   42.521   1.4388   42.730   1.2834 -0.2089462 1.927993 
1 1 1   29   12    7 o   44.990   0.9557   20.404   0.8561   18.549   1.2265   22.167   1.1956   42.978   1.4270   47.003   1.2718 -4.025143 1.911453 
1 1 1   29   12    8 o   25.936   1.2832   6.7952   0.6621   6.5416   0.9771   7.0106   0.9004   25.476   1.9176   26.395   1.7056 -0.9190102 2.566379 
1 1 1   29   12    9 o   75.003   0.6763   56.399   1.0139   57.485   1.4185   55.263   1.4498   75.745   0.9364   74.260   0.9762 1.484840 1.352689 
1 1 1   29   12   10 o   19.923   1.4979   4.0382   0.5926   4.4312   0.8211   3.6109   0.8562   20.957   1.9590   18.890   2.2664 2.067465 2.995709 
1 1 1   29   12   11 o   58.757   0.6757   34.611   0.7938   35.426   1.1185   33.785   1.1267   59.455   0.9406   58.058   0.9703 1.396915 1.351382 
1 1 1   29   12   12 o   19.741   1.4525   3.9423   0.5725   3.9935   0.7894   3.8855   0.8313   19.884   1.9851   19.599   2.1209 0.2845192 2.904966 
1 1 1   29   12   13 o   9.0343   2.2395   0.6360   0.5321   0.1370   0.7278   1.2088   0.7798   7.2659   3.0250   10.803   3.3030 -3.536860 4.478908 
1 1 1   29   12   14 o   28.785   0.9725   8.3186   0.5580   7.4260   0.7741   9.2842   0.8052   27.174   1.4244   30.396   1.3245 -3.221830 1.945050 
1 1 1   29   12   15 o   41.604   0.7364   17.367   0.6126   17.562   0.8599   17.167   0.8729   41.842   1.0276   41.366   1.0551 0.4759521 1.472805 
1 1 1   29   12   16 o   40.351   0.7291   16.315   0.5881   15.625   0.8166   17.058   0.8476   39.466   1.0346   41.236   1.0277 -1.770004 1.458276 
1 1 1   29   12   17 o   28.665   0.9028   8.2567   0.5172   7.8327   0.7255   8.6949   0.7375   27.914   1.2996   29.415   1.2536 -1.501513 1.805669 
1 1 1   29   12   18 o   27.970   0.8905   7.8514   0.4977   7.3814   0.6900   8.3609   0.7184   27.097   1.2732   28.842   1.2454 -1.745125 1.781074 
1 1 1   29   12   19 o   17.244   1.3512   3.0115   0.4655   2.8213   0.6526   3.2085   0.6641   16.684   1.9558   17.803   1.8650 -1.118690 2.702486 
1 1 1   29   12   20 o   21.492   1.0873   4.6696   0.4664   4.9746   0.6566   4.3591   0.6627   22.209   1.4784   20.775   1.5949 1.433731 2.174662 
1 1 1   29   12   21 o   36.890   0.6749   13.658   0.4975   13.545   0.6885   13.782   0.7198   36.733   0.9371   37.048   0.9714 -0.3150024 1.349761 
1 1 1   29   12   22 o   7.1186   1.9425   0.3041   0.4113   0.6107   0.5691  -0.0312   0.5951   8.0843   2.8369   6.1529   2.6543 1.931393 3.885037 
1 1 1   29   12   23 o   19.025   1.0617   3.6444   0.4031   3.3726   0.5496   3.9608   0.5930   18.260   1.5048   19.789   1.4982 -1.529194 2.123457 
1 1 1   29   12   24 o   25.853   0.7976   6.7338   0.4122   6.9358   0.5800   6.5278   0.5858   26.249   1.1047   25.458   1.1506 0.7908134 1.595100 
1 1 1   29   12   25 o   27.785   0.7207   7.7523   0.4000   7.4427   0.5494   8.1014   0.5835   27.198   1.0101   28.373   1.0283 -1.174862 1.441440 
1 1 1   29   12   26 o   20.271   0.8972   4.1552   0.3636   4.2775   0.5122   4.0311   0.5161   20.575   1.2447   19.966   1.2925 0.6094608 1.794434 
1 1 1   29   12   27 o   23.797   0.7448   5.6984   0.3541   5.4721   0.4872   5.9518   0.5156   23.299   1.0455   24.295   1.0611 -0.9969406 1.489640 
1 1 1   29   12   28 o   8.2641   1.8105   0.7237   0.3305   0.7768   0.4523   0.6628   0.4841   8.5109   2.4963   8.0174   2.6231 0.4935608 3.621068 
1 1 1   29   12   29 o   26.178   0.6597   6.8995   0.3452   6.7465   0.4787   7.0652   0.4984   25.878   0.9248   26.478   0.9411 -0.6007004 1.319497 
1 1 1   29   12   30 o   30.913   0.5976   9.6111   0.3689   9.4426   0.5060   9.8022   0.5389   30.628   0.8260   31.197   0.8637 -0.5681820 1.195107 
1 1 1   29   12   31 o   28.731   0.6027   8.3166   0.3462   8.2085   0.4805   8.4332   0.4991   28.540   0.8417   28.922   0.8629 -0.3821831 1.205459 
1 1 1   29   12   32 f   17.040   0.8746   2.9583   0.2980   2.9015   0.4163   3.0181   0.4267   16.873   1.2337   17.207   1.2400 -0.3341503 1.749184 
1 1 1   29   12   33 o   7.3865   1.4893   0.5317   0.2619   0.1274   0.3573   1.0010   0.3850   5.2143   2.1399   9.5587   2.0719 -4.344430 2.978646 
1 1 1   29   12   34 o   17.591   0.7383   3.1350   0.2592   2.9948   0.3528   3.2994   0.3821   17.170   1.0273   18.012   1.0607 -0.8426056 1.476620 
1 1 1   29   12   35 o   8.1678   1.4718   0.7404   0.2417   0.6670   0.3356   0.8195   0.3483   7.7445   2.1100   8.5911   2.0524 -0.8466320 2.943540 
1 1 1   29   12   36 o   20.577   0.5923   4.2935   0.2432   4.6691   0.3462   3.9276   0.3417   21.476   0.8060   19.678   0.8682 1.798012 1.184666 
1 1 1   29   12   37 o   5.8679   1.4502   0.3362   0.2172   0.4844   0.3043   0.1825   0.3100   6.6303   2.0708   5.1056   2.0309 1.524763 2.900445 
1 1 1   29   12   38 o   14.936   0.8024   2.3070   0.2381   2.6331   0.3401   1.9934   0.3336   16.002   1.0627   13.869   1.2026 2.132329 1.604845 
1 1 1   29   12   39 o   9.5624   1.1931   1.0037   0.2233   0.9450   0.3135   1.0643   0.3182   9.1818   1.7702   9.9431   1.6002 -0.7613554 2.386242 
1 1 1   29   12   40 o   7.1757   1.3979   0.6000   0.2159   0.3908   0.3036   0.8141   0.3071   5.9476   2.0735   8.4037   1.8754 -2.456071 2.795784 
1 1 1   29   12   41 o   9.4234   1.1824   1.0018   0.2156   1.0572   0.2915   0.9350   0.3202   9.8727   1.4763   8.9741   1.8473 0.8986082 2.364750 
1 1 1   29   12   42 o   10.682   0.8584   1.2120   0.1830   1.1406   0.2492   1.2957   0.2696   10.347   1.2042   11.017   1.2236 -0.6704388 1.716782 
1 1 1   29   12   43 o   6.0211   1.1263   0.4273   0.1451   0.5881   0.2032   0.2603   0.2072   7.1837   1.4653   4.8584   1.7110 2.325317 2.252678 
1 1 1   29   12   44 o   6.0859   1.1154   0.4376   0.1368   0.4657   0.1992   0.4124   0.1883   6.2673   1.5868   5.9045   1.5680 0.3627977 2.230814 
1 1 1   29   12   45 o   19.049   0.3460   3.6824   0.1317   3.6177   0.1826   3.7526   0.1903   18.878   0.4836   19.220   0.4950 -0.3417931 0.6919789 
1 1 1   29   12   46 o   11.972   0.4694   1.4799   0.1124   1.4604   0.1576   1.5000   0.1604   11.893   0.6625   12.052   0.6653 -0.1584749 0.9388519 
1 1 1   29   12   47 o   5.2750   1.0412   0.3416   0.1130   0.3248   0.1481   0.3649   0.1746   5.1653   1.3993   5.3847   1.5422 -0.2193956 2.082433 
1 1 1   29   12   48 o   6.0978   0.8152   0.4316   0.0972   0.4635   0.1356   0.3980   0.1393   6.4313   1.0545   5.7644   1.2434 0.6668496 1.630329 
1 1 1   29   12   49 o   3.8291   0.9367   0.1785   0.0879   0.1539   0.1243   0.2030   0.1242   3.6249   1.3206   4.0334   1.3287 -0.4085886 1.873332 
1 1 1   29   12   50 o   2.7474   0.8167   0.0237   0.0807   0.1041   0.1146  -0.0557   0.1138   3.2082   1.2457   2.2866   1.0567 0.9216094 1.633469 
1 1 1   29   12   51 o   3.1469   0.8479   0.1018   0.0741   0.0977   0.1047   0.1059   0.1050   3.1119   1.1948   3.1819   1.2034 -0.6994247E-01 1.695822 
1 1 1   29   12   52 o   3.6991   0.7668   0.1638   0.0623   0.2011   0.0842   0.1187   0.0927   4.1476   1.0208   3.2506   1.1447 0.8970819 1.533688 
1 1 1   29   12   53 o   2.5252   0.7391   0.0313   0.0628   0.0728   0.0890  -0.0099   0.0887   2.8199   1.0974   2.2305   0.9903 0.5894530 1.478123 
1 1 1   29   12   54 o   3.2407   0.7298   0.1204   0.0536   0.1354   0.0741   0.1040   0.0777   3.4183   1.0130   3.0630   1.0509 0.3552938 1.459608 
1 1 1   29   12   55 o   2.6499   0.7040   0.0632   0.0517   0.0352   0.0714   0.0941   0.0750   2.3528   0.9597   2.9471   1.0303 -0.5943007 1.408010 
1 1 1   29   12   56 o   2.3613   0.6532   0.0437   0.0448   0.0328   0.0606   0.0568   0.0665   2.2141   0.8913   2.5084   0.9551 -0.2943130 1.306360 
1 1 1   29   12   57 o   2.1757   0.6363   0.0215   0.0435   0.0104   0.0540   0.0421   0.0731   1.9218   0.8133   2.4295   0.9787 -0.5077540 1.272545 
1 1 1   29   12   58 o   2.8453   0.6730   0.0864   0.0461   0.1148   0.0658   0.0590   0.0646   3.1732   0.9572   2.5174   0.9463 0.6557786 1.345966 
1 1 1   29   12   59 o   1.9574   0.6075  -0.0046   0.0457  -0.0085   0.0649  -0.0007   0.0644   1.9337   0.8543   1.9812   0.8639 -0.4752958E-01 1.215024 
1 1 1   29   13    0 o   23.970   1.2409   5.8597   0.8323   5.8597   0.8323   5.8597   0.8323   23.970   1.7549   23.970   1.7549 0.000000 0.000000 
1 1 1   29   13    1 o   50.746   0.7196   25.803   0.7301   26.655   1.0476   24.997   1.0180   51.561   1.0159   49.931   1.0194 1.629902 1.439174 
1 1 1   29   13    2 o   34.982   0.9024   12.271   0.6308   12.774   0.9140   11.812   0.8718   35.666   1.2813   34.298   1.2709 1.368435 1.804726 
1 1 1   29   13    3 o   47.974   0.7346   23.062   0.7046   23.767   1.0138   22.403   0.9799   48.683   1.0412   47.266   1.0366 1.417221 1.469191 
1 1 1   29   13    4 o   42.547   0.8521   18.193   0.7218   17.939   1.0691   18.406   0.9785   42.265   1.2648   42.829   1.1424 -0.5638962 1.704293 
1 1 1   29   13    5 o   45.326   0.8218   20.641   0.7401   20.412   1.1085   20.825   0.9942   45.089   1.2293   45.562   1.0911 -0.4733315 1.643638 
1 1 1   29   13    6 o   50.284   0.7505   25.359   0.7542   24.028   1.0583   26.732   1.0752   48.941   1.0812   51.627   1.0413 -2.686485 1.501099 
1 1 1   29   13    7 o   11.013   2.5597   1.1819   0.6582   0.8921   0.8929   1.5268   0.9742   9.9449   3.5470   12.080   3.6915 -2.135387 5.119394 
1 1 1   29   13    8 f   24.606   1.2882   6.1338   0.6315   5.7221   0.9120   6.5131   0.8753   23.798   1.9162   25.414   1.7221 -1.616617 2.576335 
1 1 1   29   13    9 o   31.770   1.0325   10.155   0.6561   10.124   0.9283   10.187   0.9274   31.721   1.4632   31.819   1.4573 -0.9832764E-01 2.065091 
1 1 1   29   13   10 o   45.348   0.7814   20.639   0.7087   20.514   1.0056   20.763   0.9989   45.209   1.1122   45.486   1.0980 -0.2766113 1.562879 
1 1 1   29   13   11 o   49.420   0.7105   24.531   0.7011   23.776   1.0111   25.230   0.9729   48.681   1.0385   50.159   0.9698 -1.477539 1.420916 
1 1 1   29   13   12 o   11.691   2.0992   1.4599   0.5098   1.9936   0.7177   0.9163   0.7243   13.740   2.7080   9.6410   3.2084 4.099543 4.198497 
1 1 1   29   13   13 o   21.946   1.1820   4.9203   0.5104   5.8594   0.7161   3.9509   0.7275   24.122   1.4843   19.770   1.8400 4.351309 2.364065 
1 1 1   29   13   14 o   64.504   0.5940   41.707   0.7664   41.967   1.0828   41.446   1.0847   64.706   0.8367   64.302   0.8435 0.4039536 1.188086 
1 1 1   29   13   15 f   29.802   0.8643   8.9240   0.5150   8.7039   0.7181   9.1571   0.7390   29.424   1.2202   30.180   1.2243 -0.7558441 1.728561 
1 1 1   29   13   16 o   46.549   0.6318   21.736   0.5880   22.461   0.8346   21.021   0.8285   47.321   0.8819   45.776   0.9049 1.545742 1.263569 
1 1 1   29   13   17 o   11.390   1.8590   1.3463   0.4437   0.7012   0.6107   2.0672   0.6456   8.5567   2.9449   14.223   2.2696 -5.665854 3.717982 
1 1 1   29   13   18 o   16.565   1.3177   2.7883   0.4362   2.8009   0.6059   2.7747   0.6285   16.609   1.8239   16.521   1.9023 0.8864594E-01 2.635356 
1 1 1   29   13   19 o   26.921   0.8401   7.2884   0.4520   7.0608   0.6249   7.5382   0.6546   26.482   1.1798   27.360   1.1962 -0.8779430 1.680131 
1 1 1   29   13   20 o   26.513   0.8174   7.0857   0.4329   7.4550   0.6098   6.7106   0.6146   27.216   1.1202   25.811   1.1905 1.405323 1.634707 
1 1 1   29   13   21 o   17.851   1.1171   3.2412   0.3974   3.4762   0.5544   2.9930   0.5699   18.531   1.4959   17.171   1.6594 1.359997 2.234159 
1 1 1   29   13   22 o   40.245   0.5783   16.248   0.4653   15.777   0.6468   16.753   0.6699   39.641   0.8158   40.848   0.8200 -1.206867 1.156674 
1 1 1   29   13   23 f   30.234   0.6737   9.1936   0.4070   9.1462   0.5628   9.2454   0.5892   30.156   0.9332   30.312   0.9719 -0.1556740 1.347410 
1 1 1   29   13   24 o   21.230   0.8448   4.5490   0.3578   4.4901   0.4878   4.6176   0.5264   21.088   1.1567   21.371   1.2316 -0.2834759 1.689607 
1 1 1   29   13   25 o   6.5432   1.7479   0.3147   0.3242   0.5188   0.4495   0.0934   0.4681   7.3070   2.5253   5.7794   2.4172 1.527524 3.495739 
1 1 1   29   13   26 o   10.656   1.5292   1.2187   0.3141   1.2201   0.4277   1.2172   0.4626   10.689   2.0750   10.623   2.2467 0.6607151E-01 3.058351 
1 1 1   29   13   27 o   22.600   0.7355   5.1534   0.3301   5.1188   0.4409   5.1976   0.4980   22.526   0.9786   22.674   1.0981 -0.1474304 1.470919 
1 1 1   29   13   28 o   16.644   0.9206   2.8042   0.3052   2.6780   0.4098   2.9613   0.4572   16.234   1.2623   17.054   1.3405 -0.8201351 1.841238 
1 1 1   29   13   29 o   16.155   0.9011   2.6534   0.2897   2.6081   0.3891   2.7098   0.4339   16.015   1.2150   16.296   1.3311 -0.2818527 1.802235 
1 1 1   29   13   30 f   6.4796   1.6308   0.4026   0.2657   0.3992   0.3575   0.4068   0.3971   6.3996   2.2482   6.5595   2.3628 -0.1598644 3.261531 
1 1 1   29   13   31 o   10.012   1.3924   1.0905   0.2685   1.1313   0.3719   1.0461   0.3879   10.242   1.8861   9.7814   2.0489 0.4608450 2.784858 
1 1 1   29   13   32 o   7.5202   1.5675   0.6218   0.2512   0.6211   0.3410   0.6226   0.3716   7.5110   2.1563   7.5293   2.2757 -0.1829290E-01 3.135019 
1 1 1   29   13   33 o   5.6281   1.6211   0.1436   0.2697   0.3578   0.4849   0.0477   0.3245   6.5640   2.5599   4.6921   1.9898 1.871886 3.242271 
1 1 1   29   13   34 o   10.556   1.0869   1.1715   0.2278   1.2726   0.3145   1.0599   0.3304   11.071   1.4204   10.040   1.6456 1.030581 2.173858 
1 1 1   29   13   35 o   26.538   0.4723   7.1167   0.2499   7.2158   0.3413   7.0023   0.3668   26.748   0.6380   26.328   0.6966 0.4200745 0.9445628 
1 1 1   29   13   36 o   8.4153   1.3505   0.8065   0.2189   0.8627   0.2722   0.7036   0.3683   9.0392   1.5058   7.7915   2.2422 1.247683 2.700953 
1 1 1   29   13   37 o   4.7912   1.3470   0.1630   0.1932   0.1095   0.2595   0.2296   0.2894   4.4422   1.8234   5.1402   1.9833 -0.6980176 2.694070 
1 1 1   29   13   38 o   21.253   0.4449   4.5699   0.1883   4.5141   0.2542   4.6378   0.2803   21.121   0.6018   21.385   0.6554 -0.2639065 0.8898246 
1 1 1   29   13   39 o   4.7483   1.2609   0.2113   0.1627   0.1773   0.2244   0.2489   0.2363   4.5239   1.7461   4.9727   1.8196 -0.4488254 2.521815 
1 1 1   29   13   40 o   6.2524   1.2243   0.4553   0.1599   0.5395   0.2293   0.3755   0.2232   6.8118   1.6894   5.6930   1.7724 1.118824 2.448530 
1 1 1   29   13   41 o   15.983   0.4889   2.6087   0.1559   2.8666   0.2259   2.3739   0.2155   16.744   0.6746   15.221   0.7079 1.523521 0.9778516 
1 1 1   29   13   42 o   9.8789   0.7147   1.0312   0.1410   0.9554   0.1976   1.1099   0.2012   9.4930   1.0407   10.265   0.9800 -0.7717924 1.429469 
1 1 1   29   13   43 o   14.284   0.4888   2.1037   0.1394   2.1855   0.1947   2.0174   0.1998   14.584   0.6674   13.984   0.7145 0.5993290 0.9776906 
1 1 1   29   13   44 o   5.8349   1.0613   0.4080   0.1255   0.4666   0.1771   0.3489   0.1778   6.2956   1.4374   5.3741   1.5617 0.9215007 2.122523 
1 1 1   29   13   45 o   3.2894   0.9801   0.0473   0.1138  -0.0390   0.1688   0.1191   0.1540   2.9489   1.3350   3.6298   1.4354 -0.6808727 1.960242 
1 1 1   29   13   46 o   8.8693   0.5358   0.8273   0.0946   0.7916   0.1269   0.8719   0.1419   8.6710   0.7319   9.0676   0.7826 -0.3966198 1.071510 
1 1 1   29   13   47 o   5.2917   0.8359   0.3381   0.0863   0.3735   0.1184   0.2979   0.1261   5.6678   1.0836   4.9155   1.2731 0.7522974 1.671776 
1 1 1   29   13   48 o   3.3187   0.9433   0.0932   0.0917   0.0563   0.1127   0.1657   0.1579   2.8655   1.1914   3.7718   1.4627 -0.9063563 1.886513 
1 1 1   29   13   49 o   6.8349   0.5550   0.5122   0.0740   0.5673   0.0987   0.4413   0.1119   7.3276   0.6734   6.3423   0.8823 0.9852901 1.109947 
1 1 1   29   13   50 o   3.0940   0.7995   0.1012   0.0663   0.1322   0.0889   0.0625   0.0993   3.3782   1.1243   2.8098   1.1369 0.5683432 1.598938 
1 1 1   29   13   51 o   2.7841   0.7620   0.0714   0.0604   0.0765   0.0829   0.0656   0.0882   2.8139   1.0682   2.7543   1.0871 0.5953908E-01 1.524059 
1 1 1   29   13   52 o   3.0482   0.7337   0.1025   0.0550   0.1303   0.0749   0.0699   0.0811   3.3550   1.0230   2.7414   1.0519 0.6135430 1.467308 
1 1 1   29   13   53 o   1.9487   0.6375  -0.0535   0.0596  -0.1061   0.0934  -0.0174   0.0775   1.8495   0.8862   2.0478   0.9166 -0.1982431 1.275014 
1 1 1   29   13   54 o   2.1510   0.6415   0.0134   0.0482   0.0382   0.0673  -0.0127   0.0691   2.3372   0.9400   1.9648   0.8731 0.3724519 1.282975 
1 1 1   29   13   55 o   3.3210   0.6222   0.1248   0.0415   0.1237   0.0537   0.1265   0.0655   3.3200   0.8134   3.3219   0.9419 -0.1912832E-02 1.244486 
1 1 1   29   13   56 o   1.9760   0.6259  -0.0341   0.0536  -0.0915   0.0765   0.0212   0.0751   1.6712   0.8011   2.2808   0.9618 -0.6096021 1.251725 
1 1 1   29   13   57 o   1.9744   0.6168  -0.0121   0.0488  -0.0398   0.0711   0.0125   0.0671   1.8313   0.8420   2.1174   0.9016 -0.2860981 1.233633 
1 1 1   29   13   58 f   2.7341   0.6748   0.0763   0.0491   0.0193   0.0771   0.1151   0.0637   2.2890   0.9705   3.1791   0.9378 -0.8900778 1.349566 
1 1 1   29   14    0 o   11.460   2.4889   1.6547   0.7037   1.6547   0.7037   1.6547   0.7037   11.460   3.5198   11.460   3.5198 0.000000 0.000000 
1 1 1   29   14    1 o   10.776   2.1359   1.2122   0.4912   1.5938   0.7042   0.8509   0.6853   12.226   2.9167   9.3260   3.1210 2.899537 4.271779 
1 1 1   29   14    2 o   17.597   1.4563   3.1361   0.5122   2.9907   0.7169   3.2878   0.7322   17.178   2.0866   18.017   2.0320 -0.8393459 2.912519 
1 1 1   29   14    3 o   45.222   0.6924   20.507   0.6261   20.721   0.8960   20.303   0.8752   45.452   0.9857   44.992   0.9726 0.4597206 1.384742 
1 1 1   29   14    4 o   23.827   1.1277   5.7176   0.5371   5.9325   0.7726   5.5166   0.7473   24.260   1.5923   23.393   1.5972 0.8664036 2.255318 
1 1 1   29   14    5 o   46.878   0.7669   21.971   0.7176   23.680   1.0540   20.494   0.9797   48.571   1.0850   45.186   1.0841 3.385399 1.533816 
1 1 1   29   14    6 o   71.717   0.6083   51.534   0.8721   50.825   1.2123   52.294   1.2554   71.208   0.8512   72.226   0.8691 -1.018372 1.216512 
1 1 1   29   14    7 o   22.460   1.2494   5.1222   0.5565   4.8813   0.8318   5.3174   0.7487   21.963   1.8936   22.958   1.6305 -0.9952793 2.498888 
1 1 1   29   14    8 o   26.688   1.1591   6.9488   0.6059   6.0683   0.7675   8.4050   0.9870   24.531   1.5643   28.846   1.7107 -4.315462 2.318108 
1 1 1   29   14    9 o   17.450   1.4752   3.0937   0.5122   3.5139   0.7354   2.6977   0.7138   18.615   1.9752   16.285   2.1916 2.330593 2.950347 
1 1 1   29   14   10 o   17.375   1.4721   3.0622   0.5109   3.2743   0.7399   2.8688   0.7064   17.951   2.0609   16.798   2.1026 1.153854 2.944224 
1 1 1   29   14   11 o   30.329   0.9627   9.2940   0.5822   9.9659   0.8148   8.5934   0.8321   31.463   1.2949   29.196   1.4250 2.267467 1.925478 
1 1 1   29   14   12 o   23.105   1.1466   5.3999   0.5297   5.3047   0.7540   5.4927   0.7442   22.900   1.6463   23.310   1.5963 -0.4101372 2.293157 
1 1 1   29   14   13 o   42.963   0.7067   18.553   0.6068   17.972   0.8640   19.119   0.8525   42.293   1.0214   43.632   0.9769 -1.338566 1.413366 
1 1 1   29   14   14 o   24.840   0.9916   6.1948   0.4908   6.5968   0.7339   5.8695   0.6601   25.560   1.4356   24.120   1.3684 1.439392 1.983288 
1 1 1   29   14   15 o   7.0993   1.9823   0.3150   0.4142   0.2908   0.5686   0.3425   0.6048   6.9434   2.7540   7.2553   2.8520 -0.3118358 3.964645 
1 1 1   29   14   16 o   22.086   0.9659   4.9224   0.4264   4.8571   0.5915   4.9931   0.6153   21.936   1.3482   22.236   1.3837 -0.2995358 1.931877 
1 1 1   29   14   17 o   14.218   1.4232   2.0845   0.4003   2.3820   0.5591   1.7715   0.5735   15.295   1.8278   13.140   2.1821 2.154823 2.846481 
1 1 1   29   14   18 o   7.7023   1.9424   0.5429   0.3798   0.6355   0.5224   0.4390   0.5533   8.0375   2.7247   7.3671   2.7689 0.6704297 3.884733 
1 1 1   29   14   19 f   27.334   0.7378   7.5190   0.4030   7.4310   0.5575   7.6153   0.5832   27.170   1.0259   27.498   1.0605 -0.3286400 1.475511 
1 1 1   29   14   20 o   11.348   1.6428   1.3708   0.3603   1.1573   0.4916   1.6185   0.5295   10.356   2.4156   12.340   2.2270 -1.983374 3.285536 
1 1 1   29   14   21 o   14.480   1.2121   2.1536   0.3488   2.2849   0.4777   2.0035   0.5107   14.976   1.5948   13.984   1.8259 0.9922752 2.424286 
1 1 1   29   14   22 o   14.609   1.1668   2.1888   0.3394   2.3292   0.4696   2.0354   0.4911   15.119   1.5532   14.099   1.7417 1.019528 2.333643 
1 1 1   29   14   23 f   31.833   0.5831   10.193   0.3711   10.236   0.5170   10.146   0.5328   31.906   0.8102   31.759   0.8389 0.1469402 1.166256 
1 1 1   29   14   24 o   13.635   1.2135   1.8883   0.3285   1.6061   0.4420   2.2368   0.4912   12.498   1.7682   14.773   1.6624 -2.275039 2.426903 
1 1 1   29   14   25 o   7.1438   1.7560   0.5007   0.3075   0.5294   0.4162   0.4662   0.4562   7.2314   2.4322   7.0562   2.5334 0.1751614 3.511949 
1 1 1   29   14   26 o   19.012   0.8228   3.6809   0.3113   3.8163   0.4245   3.5234   0.4578   19.408   1.0935   18.617   1.2296 0.7917099 1.645545 
1 1 1   29   14   27 o   12.341   1.1422   1.5612   0.2809   1.4368   0.3786   1.7136   0.4191   11.801   1.6040   12.882   1.6266 -1.081067 2.284477 
1 1 1   29   14   28 o   12.668   1.0774   1.6301   0.2701   1.3431   0.3603   1.9985   0.4082   11.399   1.5805   13.937   1.4645 -2.538260 2.154710 
1 1 1   29   14   29 o   14.214   0.9227   2.0573   0.2613   1.9249   0.3515   2.2209   0.3908   13.712   1.2817   14.716   1.3276 -1.004392 1.845390 
1 1 1   29   14   30 o   20.150   0.6705   4.1190   0.2690   4.1284   0.3640   4.1075   0.3994   20.189   0.9014   20.111   0.9930 0.7846451E-01 1.341045 
1 1 1   29   14   31 o   9.6541   1.2676   1.0093   0.2375   1.1016   0.3244   0.9028   0.3486   10.272   1.5793   9.0363   1.9832 1.235601 2.535187 
1 1 1   29   14   32 o   8.0110   1.5265   0.7625   0.2694   0.3621   0.4280   1.0252   0.3468   6.3497   2.4218   9.6723   1.8588 -3.322670 3.052926 
1 1 1   29   14   33 o   19.231   0.5900   3.7643   0.2250   3.8443   0.3009   3.6630   0.3387   19.483   0.7723   18.978   0.8923 0.5050850 1.180075 
1 1 1   29   14   34 o   3.2502   1.0919  -0.3065   0.1940  -0.2558   0.2649  -0.3653   0.2849   3.2903   1.5480   3.2102   1.5405 0.8014274E-01 2.183876 
1 1 1   29   14   35 o   4.6577   1.3207   0.1353   0.1858   0.0681   0.2406   0.2344   0.2922   4.1424   1.7329   5.1731   1.9935 -1.030663 2.641360 
1 1 1   29   14   36 o   16.783   0.5265   2.8659   0.1767   2.7851   0.2459   2.9522   0.2540   16.539   0.7433   17.027   0.7458 -0.4881344 1.052978 
1 1 1   29   14   37 o   14.038   0.5732   2.0105   0.1599   1.9508   0.2127   2.0879   0.2423   13.816   0.7698   14.260   0.8496 -0.4438000 1.146422 
1 1 1   29   14   38 o   8.2995   0.8747   0.7304   0.1449   0.6824   0.1972   0.7869   0.2136   8.0064   1.2312   8.5925   1.2429 -0.5861282 1.749491 
1 1 1   29   14   39 o   4.2843   1.1277   0.1630   0.1369   0.2724   0.1888   0.0418   0.1987   4.9306   1.6380   3.6379   1.5504 1.292749 2.255449 
1 1 1   29   14   40 o   3.3144   1.0206   0.0039   0.1279   0.0426   0.1765  -0.0389   0.1856   3.4554   1.4666   3.1733   1.4197 0.2820964 2.041205 
1 1 1   29   14   41 o   5.0481   1.0682   0.2985   0.1197   0.3745   0.1656   0.2152   0.1733   5.6641   1.4546   4.4321   1.5646 1.231960 2.136347 
1 1 1   29   14   42 o   3.1121   0.9707  -0.0251   0.1209   0.0622   0.1733  -0.1080   0.1689   3.4828   1.4644   2.7414   1.2746 0.7414155 1.941405 
1 1 1   29   14   43 o   4.4387   1.0562   0.2305   0.1111   0.2458   0.1576   0.2153   0.1566   4.5556   1.4967   4.3218   1.4908 0.2338233 2.112492 
1 1 1   29   14   44 o   5.5319   0.8799   0.3725   0.0980   0.4691   0.1306   0.2480   0.1483   6.5559   0.9963   4.5079   1.4506 2.048034 1.759781 
1 1 1   29   14   45 o   6.4249   0.8937   0.4982   0.1102   0.4503   0.1716   0.5318   0.1438   5.9579   1.4513   6.8919   1.0433 -0.9339180 1.787381 
1 1 1   29   14   46 o   2.7264   0.8422  -0.0026   0.0915  -0.0902   0.1306   0.0819   0.1282   2.3249   1.0919   3.1279   1.2826 -0.8029342 1.684392 
1 1 1   29   14   47 o   4.9431   0.8112   0.2914   0.0785   0.2724   0.1065   0.3142   0.1163   4.7729   1.1311   5.1133   1.1630 -0.3403411 1.622326 
1 1 1   29   14   48 o   9.2525   0.4232   0.8736   0.0754   0.8206   0.0936   0.9719   0.1274   8.9065   0.5253   9.5985   0.6636 -0.6920671 0.8463228 
1 1 1   29   14   49 o   7.0953   0.4532   0.5273   0.0633   0.5184   0.0822   0.5402   0.0991   7.0521   0.5826   7.1385   0.6944 -0.8634520E-01 0.9064414 
1 1 1   29   14   50 o   3.5788   0.7872   0.1504   0.0620   0.1415   0.0832   0.1615   0.0930   3.4766   1.0818   3.6809   1.1440 -0.2042081 1.574443 
1 1 1   29   14   51 o   2.0413   0.6578  -0.0342   0.0594  -0.0311   0.0802  -0.0380   0.0884   2.0064   0.9124   2.0762   0.9480 -0.6985211E-01 1.315693 
1 1 1   29   14   52 o   3.4531   0.7053   0.1360   0.0514   0.1151   0.0688   0.1625   0.0773   3.1752   0.9834   3.7310   1.0113 -0.5557728 1.410589 
1 1 1   29   14   53 o   2.3584   0.6761   0.0348   0.0501   0.0159   0.0692   0.0556   0.0727   2.1699   0.9194   2.5469   0.9916 -0.3770077 1.352215 
1 1 1   29   14   54 o   2.2760   0.6600   0.0303   0.0478   0.0264   0.0647   0.0351   0.0711   2.2033   0.9085   2.3487   0.9576 -0.1453557 1.319980 
1 1 1   29   14   55 o   2.0759   0.5995  -0.0077   0.0443  -0.0715   0.0595   0.0718   0.0664   1.4859   0.7108   2.6660   0.9655 -1.180023 1.198977 
1 1 1   29   14   56 o   2.0711   0.6274   0.0082   0.0466  -0.0038   0.0666   0.0197   0.0652   1.9897   0.8730   2.1525   0.9014 -0.1628044 1.254853 
1 1 1   29   15    0 o   48.209   0.6291   23.305   0.8571   23.305   0.8571   23.305   0.8571   48.209   0.8896   48.209   0.8896 0.000000 0.000000 
1 1 1   29   15    1 o   13.946   1.6622   2.0214   0.4533   1.9257   0.6433   2.1158   0.6389   13.499   2.4750   14.392   2.2195 -0.8934727 3.324380 
1 1 1   29   15    2 o   39.275   0.6921   15.486   0.5436   15.769   0.7762   15.214   0.7615   39.627   0.9794   38.923   0.9782 0.7041435 1.384235 
1 1 1   29   15    3 o   16.874   1.3814   2.8971   0.4653   2.6805   0.6543   3.1189   0.6620   16.227   2.0160   17.522   1.8889 -1.295893 2.762708 
1 1 1   29   15    4 o   22.708   1.0490   5.2128   0.4739   5.9217   0.6787   4.5384   0.6619   24.228   1.4006   21.188   1.5621 3.040262 2.098040 
1 1 1   29   15    5 o   30.483   0.8545   9.3579   0.5205   9.2598   0.7505   9.4489   0.7224   30.324   1.2375   30.642   1.1787 -0.3180046 1.709037 
1 1 1   29   15    6 o   16.120   1.4197   2.6607   0.4553   2.8726   0.6313   2.4311   0.6572   16.811   1.8776   15.429   2.1299 1.381802 2.839352 
1 1 1   29   15    7 f   15.498   1.4992   2.4461   0.4639   2.3291   0.6341   2.5809   0.6805   15.103   2.0992   15.892   2.1411 -0.7888451 2.998461 
1 1 1   29   15    8 o   30.837   0.8281   9.5666   0.5065   9.5228   0.6740   9.6235   0.7679   30.769   1.0952   30.905   1.2423 -0.1363907 1.656150 
1 1 1   29   15    9 o   13.134   1.6799   1.7991   0.4290   1.4858   0.5908   2.1487   0.6241   11.777   2.5790   14.491   2.1533 -2.714661 3.359742 
1 1 1   29   15   10 o   23.369   0.9939   5.5171   0.4645   5.3896   0.6565   5.6449   0.6572   23.096   1.4212   23.642   1.3899 -0.5460835 1.987861 
1 1 1   29   15   11 o   7.5053   2.0555   0.4031   0.4398   0.4399   0.6048   0.3618   0.6408   7.5650   2.8806   7.4457   2.9329 0.1193724 4.110952 
1 1 1   29   15   12 o   11.161   1.8999   1.3536   0.4242   1.0286   0.6059   1.6662   0.5942   9.8199   2.8924   12.502   2.4641 -2.682442 3.799712 
1 1 1   29   15   13 o   19.682   1.0798   3.9303   0.4231   3.4603   0.5921   4.4204   0.6047   18.465   1.6034   20.899   1.4467 -2.433674 2.159586 
1 1 1   29   15   14 o   9.0339   2.0456   0.8337   0.4295   1.1003   0.6031   0.5592   0.6119   10.092   2.8581   7.9759   2.9273 2.116095 4.091130 
1 1 1   29   15   15 o   7.6441   2.0044   0.4876   0.4133   0.3165   0.5893   0.6530   0.5796   7.0689   2.8038   8.2193   2.8651 -1.150345 4.008732 
1 1 1   29   15   16 o   17.406   1.1696   3.0866   0.4070   3.1153   0.5849   3.0597   0.5667   17.481   1.6728   17.332   1.6349 0.1490765 2.339110 
1 1 1   29   15   17 o   17.422   1.1287   3.1001   0.3912   3.0096   0.5791   3.1761   0.5306   17.169   1.6863   17.676   1.5009 -0.5064182 2.257489 
1 1 1   29   15   18 o   23.651   0.7750   5.6451   0.3666   5.5704   0.5145   5.7221   0.5224   23.492   1.0949   23.810   1.0971 -0.3173923 1.549984 
1 1 1   29   15   19 o   24.490   0.7387   6.0569   0.3614   6.2762   0.5070   5.8302   0.5154   24.947   1.0162   24.033   1.0723 0.9141560 1.477301 
1 1 1   29   15   20 o   7.3064   1.7656   0.5200   0.3114   0.4189   0.4268   0.6351   0.4554   6.7871   2.4491   7.8257   2.5440 -1.038641 3.531297 
1 1 1   29   15   21 o   13.322   1.1877   1.8441   0.3122   2.0689   0.4277   1.5880   0.4566   14.236   1.5024   12.408   1.8399 1.827293 2.375350 
1 1 1   29   15   22 o   13.240   1.1814   1.7884   0.3114   1.6626   0.4169   1.9473   0.4685   12.724   1.6381   13.756   1.7029 -1.031677 2.362869 
1 1 1   29   15   23 o   19.419   0.8277   3.8169   0.3208   3.6533   0.4372   4.0077   0.4723   18.974   1.1521   19.864   1.1887 -0.8897705 1.655433 
1 1 1   29   15   24 o   26.519   0.6375   7.1233   0.3371   7.5475   0.4694   6.6715   0.4845   27.349   0.8582   25.689   0.9429 1.659986 1.274973 
1 1 1   29   15   25 o   9.2855   1.4549   0.9287   0.2778   0.5033   0.3831   1.4006   0.4034   6.9680   2.3334   11.603   1.7385 -4.635082 2.909832 
1 1 1   29   15   26 o   11.838   1.2090   1.4619   0.2846   1.4845   0.3846   1.4346   0.4231   11.967   1.6070   11.709   1.8067 0.2576122 2.417942 
1 1 1   29   15   27 o   5.0431   1.5222   0.0418   0.2709   0.0968   0.3593  -0.0307   0.4124   5.0951   2.1236   4.9911   2.1816 0.1039810 3.044493 
1 1 1   29   15   28 o   5.7636   1.5430   0.2835   0.2431   0.2781   0.3253   0.2903   0.3658   5.6565   2.1237   5.8706   2.2389 -0.2140737 3.085928 
1 1 1   29   15   29 o   7.4666   1.4827   0.6221   0.2296   0.6327   0.3064   0.6084   0.3466   7.5429   1.9986   7.3903   2.1908 0.1526585 2.965437 
1 1 1   29   15   30 o   12.454   0.8489   1.5965   0.2105   1.6026   0.2850   1.5892   0.3122   12.497   1.1403   12.411   1.2578 0.8663559E-01 1.697726 
1 1 1   29   15   31 o   4.9141   1.3735   0.1708   0.2012   0.2187   0.2811   0.1204   0.2881   5.1188   1.9596   4.7095   1.9252 0.4093065 2.747077 
1 1 1   29   15   32 o   5.4303   1.3341   0.2918   0.1869   0.4302   0.2552   0.1316   0.2745   6.2140   1.8873   4.6466   1.8860 1.567408 2.668124 
1 1 1   29   15   33 o   5.6105   1.2922   0.3400   0.1728   0.4531   0.2376   0.2131   0.2516   6.3276   1.7945   4.8933   1.8597 1.434371 2.584313 
1 1 1   29   15   34 o   13.201   0.6799   1.8051   0.1785   1.9168   0.2455   1.6796   0.2601   13.662   0.8983   12.740   1.0208 0.9216995 1.359802 
1 1 1   29   15   35 f   3.8482   1.1181   0.0155   0.1542   0.2100   0.2116  -0.2048   0.2252   4.6573   1.7199   3.0392   1.4291 1.618064 2.236134 
1 1 1   29   15   36 o   10.697   0.6807   1.1865   0.1452   1.1508   0.1968   1.2290   0.2151   10.533   0.9343   10.860   0.9903 -0.3275852 1.361451 
1 1 1   29   15   37 o   4.5684   1.1920   0.2039   0.1437   0.1542   0.1900   0.2704   0.2197   4.1658   1.6070   4.9710   1.7609 -0.8051534 2.383927 
1 1 1   29   15   38 o   10.987   0.5856   1.2473   0.1284   1.1478   0.1763   1.3598   0.1875   10.517   0.8380   11.457   0.8183 -0.9401169 1.171294 
1 1 1   29   15   39 o   4.6039   1.0957   0.2401   0.1196   0.2556   0.1634   0.2223   0.1755   4.7190   1.5232   4.4889   1.5756 0.2300425 2.191488 
1 1 1   29   15   40 o   8.2343   0.6874   0.7206   0.1127   0.7273   0.1529   0.7127   0.1668   8.3010   0.9207   8.1676   1.0209 0.1333704 1.374781 
1 1 1   29   15   41 o   3.8286   0.9916   0.1304   0.1052   0.0313   0.1428   0.2482   0.1557   3.0707   1.3117   4.5865   1.4876 -1.515795 1.983269 
1 1 1   29   15   42 o   9.3021   0.5274   0.9072   0.0981   0.8662   0.1371   0.9502   0.1403   9.0817   0.7548   9.5225   0.7369 -0.4407072 1.054868 
1 1 1   29   15   43 o   7.8927   0.5791   0.6744   0.0900   0.7709   0.1245   0.5686   0.1303   8.5457   0.7286   7.2397   0.9002 1.305978 1.158110 
1 1 1   29   15   44 o   8.9141   0.4910   0.8425   0.0875   0.8650   0.1228   0.8194   0.1246   9.0460   0.6787   8.7822   0.7097 0.2637911 0.9819543 
1 1 1   29   15   45 o   6.0528   0.7108   0.4170   0.0838   0.3825   0.1191   0.4509   0.1180   5.7220   1.0802   6.3836   0.9242 -0.6615715 1.421667 
1 1 1   29   15   46 o   6.5534   0.5789   0.4730   0.0743   0.5382   0.1011   0.3964   0.1095   7.1156   0.7104   5.9912   0.9142 1.124430 1.157734 
1 1 1   29   15   47 o   3.4858   0.8236   0.1324   0.0732   0.2164   0.1044   0.0511   0.1028   4.2151   1.1875   2.7564   1.1414 1.458739 1.647119 
1 1 1   29   15   48 o   7.5489   0.3872   0.5960   0.0579   0.6481   0.0793   0.5365   0.0848   7.9276   0.5002   7.1702   0.5911 0.7574558 0.7743054 
1 1 1   29   15   49 o   3.7081   0.7177   0.1628   0.0565   0.2041   0.0772   0.1151   0.0830   4.2234   0.9387   3.1928   1.0860 1.030629 1.435425 
1 1 1   29   15   50 o   3.7255   0.6482   0.1551   0.0512   0.0800   0.0696   0.2434   0.0755   2.7724   0.9900   4.6786   0.8371 -1.906165 1.296455 
1 1 1   29   15   51 o   2.0904   0.6397  -0.0087   0.0519  -0.0599   0.0742   0.0402   0.0725   1.7740   0.8313   2.4068   0.9726 -0.6328111 1.279476 
1 1 1   29   15   52 o   3.9498   0.6274   0.1759   0.0482   0.1645   0.0651   0.1897   0.0717   3.8137   0.8721   4.0858   0.9022 -0.2720988 1.254784 
1 1 1   29   15   53 o   2.4886   0.6710   0.0552   0.0464   0.0489   0.0637   0.0623   0.0676   2.4041   0.9299   2.5730   0.9674 -0.1689594 1.341910 
1 1 1   29   15   54 o   2.5697   0.6198   0.0699   0.0390   0.0855   0.0508   0.0474   0.0610   2.7769   0.8414   2.3625   0.9105 0.4144068 1.239689 
1 1 1   29   15   55 o   1.8203   0.5727  -0.0119   0.0416  -0.0042   0.0545  -0.0227   0.0645   1.8075   0.7915   1.8331   0.8279 -0.2556813E-01 1.145348 
1 1 1   29   16    0 o   6.3724   2.3835   0.6133   0.5689   0.6133   0.5689   0.6133   0.5689   6.3724   3.3707   6.3724   3.3707 0.000000 0.000000 
1 1 1   29   16    1 o   30.682   0.7306   9.4702   0.4483   9.3884   0.6316   9.5533   0.6365   30.548   1.0337   30.816   1.0327 -0.2672691 1.461205 
1 1 1   29   16    2 o   6.9636   1.9254   0.3046   0.3940   0.4823   0.5630   0.1340   0.5516   7.5609   2.8027   6.3662   2.6409 1.194716 3.850849 
1 1 1   29   16    3 o   8.6708   1.9404   0.6848   0.4117   1.2472   0.6057   0.2017   0.5614   10.731   2.7949   6.6109   2.6926 4.119715 3.880901 
1 1 1   29   16    4 o   19.975   1.0194   4.0388   0.4071   4.0693   0.5701   4.0072   0.5816   20.055   1.4212   19.895   1.4617 0.1601906 2.038769 
1 1 1   29   16    5 o   13.354   1.5515   1.8770   0.3955   1.3867   0.5495   2.4037   0.5696   11.360   2.4870   15.348   1.8556 -3.987894 3.102995 
1 1 1   29   16    6 f   32.377   0.7112   10.549   0.4602   10.057   0.6483   11.049   0.6533   31.612   1.0254   33.142   0.9857 -1.530394 1.422304 
1 1 1   29   16    7 o   26.635   0.8029   7.1517   0.4277   7.0516   0.6047   7.2519   0.6049   26.447   1.1432   26.823   1.1277 -0.3759747 1.605813 
1 1 1   29   16    8 o   7.2565   1.8895   0.4073   0.3806   0.7055   0.5263   0.0805   0.5510   8.3224   2.7351   6.1907   2.6076 2.131666 3.778969 
1 1 1   29   16    9 o   7.9829   2.0059   0.5839   0.3977   0.5044   0.5152   0.7011   0.6255   7.4649   2.6912   8.5009   2.9751 -1.036039 4.011711 
1 1 1   29   16   10 o   16.176   1.1739   2.6569   0.3779   2.3064   0.5188   3.0530   0.5515   15.032   1.7257   17.321   1.5920 -2.288960 2.347880 
1 1 1   29   16   11 f   19.243   0.9975   3.8043   0.3788   4.2950   0.5206   3.2522   0.5522   20.606   1.2632   17.881   1.5441 2.725428 1.994981 
1 1 1   29   16   12 o   15.861   1.1419   2.5635   0.3620   2.5269   0.5023   2.6030   0.5222   15.747   1.5948   15.975   1.6346 -0.2277184 2.283712 
1 1 1   29   16   13 o   9.0046   1.8271   0.8729   0.3460   0.8176   0.4771   0.9343   0.5024   8.7281   2.5654   9.2811   2.6022 -0.5530796 3.654157 
1 1 1   29   16   14 o   7.7029   1.8321   0.5556   0.3553   0.8871   0.5002   0.2181   0.5047   9.0536   2.6158   6.3522   2.5659 2.701420 3.664181 
1 1 1   29   16   15 o   16.970   1.0649   2.9353   0.3611   3.0907   0.5137   2.7834   0.5078   17.421   1.4744   16.519   1.5370 0.9014950 2.129849 
1 1 1   29   16   16 o   20.679   0.8654   4.3326   0.3579   4.2985   0.5047   4.3672   0.5075   20.596   1.2252   20.761   1.2223 -0.1645012 1.730707 
1 1 1   29   16   17 f   15.939   1.1680   2.5937   0.3713   2.7563   0.5511   2.4586   0.5024   16.387   1.6815   15.491   1.6214 0.8963556 2.335917 
1 1 1   29   16   18 o   29.758   0.6833   8.9677   0.4049   8.5609   0.5929   9.3230   0.5542   29.109   1.0185   30.408   0.9112 -1.299042 1.366619 
1 1 1   29   16   19 o   33.675   0.6576   11.446   0.4423   11.448   0.6422   11.444   0.6100   33.670   0.9537   33.680   0.9055 -0.1013947E-01 1.315155 
1 1 1   29   16   20 o   8.0596   1.7993   0.6359   0.3407   1.0569   0.5186   0.3162   0.4519   9.7222   2.6113   6.3970   2.4761 3.325167 3.598634 
1 1 1   29   16   21 o   8.1268   1.6977   0.7282   0.3158   1.0138   0.4236   0.3707   0.4739   9.5878   2.2459   6.6658   2.5465 2.922045 3.395376 
1 1 1   29   16   22 o   17.267   0.8876   3.0425   0.3053   3.0130   0.4131   3.0780   0.4533   17.190   1.2016   17.344   1.3067 -0.1541290 1.775149 
1 1 1   29   16   23 o   28.975   0.5880   8.4988   0.3373   8.6285   0.4486   8.3300   0.5117   29.251   0.7668   28.698   0.8915 0.5527115 1.175926 
1 1 1   29   16   24 o   23.078   0.6495   5.3820   0.2967   5.3039   0.3914   5.4877   0.4550   22.902   0.8544   23.255   0.9784 -0.3533192 1.298964 
1 1 1   29   16   25 o   12.333   1.0019   1.5725   0.2470   1.5854   0.3450   1.5590   0.3537   12.391   1.3923   12.274   1.4410 0.1171045 2.003739 
1 1 1   29   16   26 o   12.167   0.9441   1.5185   0.2287   1.3399   0.3108   1.7295   0.3379   11.383   1.3652   12.951   1.3044 -1.568096 1.888204 
1 1 1   29   16   27 o   16.057   0.6834   2.6141   0.2184   2.5163   0.2925   2.7372   0.3282   15.730   0.9298   16.384   1.0017 -0.6539278 1.366701 
1 1 1   29   16   28 o   10.024   1.0030   1.0473   0.2005   1.0347   0.2730   1.0620   0.2955   9.9735   1.3687   10.075   1.4665 -0.1019182 2.005965 
1 1 1   29   16   29 o   10.339   0.9153   1.1083   0.1889   1.0284   0.2580   1.2005   0.2772   9.9380   1.2982   10.740   1.2906 -0.8018227 1.830526 
1 1 1   29   16   30 o   8.8140   1.0431   0.8367   0.1790   0.8633   0.2453   0.8065   0.2617   9.0591   1.3540   8.5688   1.5870 0.4903784 2.086114 
1 1 1   29   16   31 o   8.9445   1.0304   0.8526   0.1840   0.8722   0.2692   0.8353   0.2522   9.0280   1.4908   8.8609   1.4229 0.1670780 2.060850 
1 1 1   29   16   32 o   10.286   0.7830   1.1002   0.1608   1.0594   0.2195   1.1475   0.2362   10.088   1.0880   10.484   1.1263 -0.3960514 1.565983 
1 1 1   29   16   33 o   3.3891   1.0689  -0.0713   0.1528   0.0388   0.2074  -0.2019   0.2260   3.7295   1.5865   3.0487   1.4330 0.6807823 2.137857 
1 1 1   29   16   34 o   13.748   0.5432   1.9533   0.1473   2.0365   0.1954   1.8438   0.2241   14.123   0.6916   13.374   0.8379 0.7491360 1.086460 
1 1 1   29   16   35 o   3.4943   1.0573   0.0084   0.1369   0.1119   0.1903  -0.1027   0.1972   3.9265   1.5799   3.0621   1.4054 0.8643696 2.114529 
1 1 1   29   16   36 o   6.2647   1.0425   0.4530   0.1284   0.4468   0.1768   0.4599   0.1869   6.2344   1.4447   6.2950   1.5033 -0.6055498E-01 2.084915 
1 1 1   29   16   37 o   4.7483   1.1063   0.2585   0.1214   0.2526   0.1645   0.2656   0.1799   4.6947   1.5292   4.8018   1.5990 -0.1070218 2.212527 
1 1 1   29   16   38 o   11.807   0.5058   1.4449   0.1179   1.4683   0.1558   1.4136   0.1805   11.952   0.6519   11.663   0.7736 0.2889709 1.011652 
1 1 1   29   16   39 o   4.2313   1.0311   0.2030   0.1062   0.2202   0.1457   0.1834   0.1552   4.3634   1.4391   4.0993   1.4771 0.2641006 2.062200 
1 1 1   29   16   40 o   9.7303   0.5115   0.9923   0.0990   1.0201   0.1348   0.9597   0.1460   9.9029   0.6806   9.5576   0.7636 0.3452682 1.022912 
1 1 1   29   16   41 o   4.5072   0.9513   0.2456   0.0954   0.3259   0.1374   0.1709   0.1325   5.1696   1.3234   3.8448   1.3670 1.324802 1.902669 
1 1 1   29   16   42 o   9.0815   0.4571   0.8645   0.0827   0.8462   0.1119   0.8864   0.1228   8.9919   0.6225   9.1710   0.6696 -0.1790981 0.9142341 
1 1 1   29   16   43 o   2.5634   0.8019   0.0008   0.0811  -0.0080   0.1115   0.0108   0.1181   2.4834   1.1061   2.6434   1.1614 -0.1599829 1.603847 
1 1 1   29   16   44 o   7.7135   0.5011   0.6348   0.0766   0.6561   0.1031   0.6086   0.1145   7.8924   0.6534   7.5347   0.7600 0.3576765 1.002250 
1 1 1   29   16   45 o   4.4795   0.7895   0.2399   0.0705   0.2344   0.1022   0.2448   0.0974   4.4107   1.1481   4.5483   1.0841 -0.1376534 1.579034 
1 1 1   29   16   46 o   2.3967   0.7484  -0.0098   0.0712   0.0332   0.1048  -0.0467   0.0971   2.6545   1.1284   2.1389   0.9835 0.5156760 1.496873 
1 1 1   29   16   47 f   2.2625   0.7080  -0.0108   0.0642   0.0180   0.0914  -0.0388   0.0901   2.4321   1.0446   2.0928   0.9560 0.3393619 1.416031 
1 1 1   29   16   48 o   3.9556   0.7286   0.1833   0.0599   0.2409   0.0856   0.1279   0.0840   4.5817   0.9644   3.3295   1.0924 1.252176 1.457147 
1 1 1   29   16   49 o   4.9529   0.6003   0.2751   0.0567   0.3415   0.0797   0.2068   0.0808   5.6718   0.7024   4.2339   0.9736 1.437925 1.200558 
1 1 1   29   16   50 o   3.0106   0.6949   0.1015   0.0481   0.1056   0.0659   0.0969   0.0703   3.0574   0.9657   2.9638   0.9995 0.9366226E-01 1.389830 
1 1 1   29   16   51 o   2.0899   0.6294   0.0114   0.0463   0.0194   0.0652   0.0033   0.0658   2.1486   0.9004   2.0313   0.8797 0.1173546 1.258819 
1 1 1   29   16   52 o   1.8687   0.5838  -0.0121   0.0435   0.0079   0.0616  -0.0321   0.0616   2.0076   0.8595   1.7299   0.7903 0.2777362 1.167645 
1 1 1   29   16   53 o   6.1071   0.2309   0.3726   0.0254   0.3657   0.0299   0.3904   0.0482   6.0244   0.2479   6.1899   0.3897 -0.1655474 0.4618357 
1 1 1   29   17    0 o   3.1992   1.5755  -0.3746   0.4876  -0.3746   0.4876  -0.3746   0.4876   3.1992   2.2280   3.1992   2.2280 0.000000 0.000000 
1 1 1   29   17    1 o   6.0076   1.7471   0.1146   0.3453   0.3174   0.4908  -0.0840   0.4858   6.6413   2.5784   5.3738   2.3582 1.267506 3.494194 
1 1 1   29   17    2 o   9.8788   1.8362   1.0599   0.3667   1.1241   0.5414   1.0055   0.4985   10.143   2.6427   9.6143   2.5501 0.5290194 3.672395 
1 1 1   29   17    3 o   18.764   0.9682   3.5707   0.3631   3.4113   0.5083   3.7369   0.5189   18.333   1.3864   19.194   1.3518 -0.8617802 1.936345 
1 1 1   29   17    4 o   6.2025   1.7796   0.1946   0.3448   0.1632   0.4892   0.2257   0.4860   6.1070   2.5047   6.2979   2.5287 -0.1909208 3.559216 
1 1 1   29   17    5 o   39.006   0.5792   15.295   0.4516   15.256   0.6277   15.337   0.6501   38.958   0.8056   39.055   0.8323 -0.9646606E-01 1.158314 
1 1 1   29   17    6 o   13.295   1.3748   1.8221   0.3655   1.8169   0.5231   1.8270   0.5107   13.271   1.9710   13.319   1.9173 -0.4793072E-01 2.749668 
1 1 1   29   17    7 o   10.775   1.6625   1.2639   0.3498   1.0079   0.4943   1.5206   0.4950   9.6118   2.5348   11.938   2.1518 -2.326585 3.324927 
1 1 1   29   17    8 o   10.460   1.6794   1.1978   0.3444   1.3645   0.4760   1.0147   0.4990   11.284   2.1872   9.6368   2.5491 1.646825 3.358876 
1 1 1   29   17    9 o   22.987   0.7773   5.3441   0.3568   5.4386   0.4938   5.2408   0.5161   23.207   1.0640   22.766   1.1335 0.4408760 1.554622 
1 1 1   29   17   10 o   7.6258   1.8212   0.5835   0.3379   0.7445   0.4552   0.3858   0.5042   8.3339   2.5186   6.9178   2.6313 1.416064 3.642446 
1 1 1   29   17   11 o   23.410   0.7888   5.5396   0.3674   5.5067   0.4940   5.5803   0.5495   23.346   1.0581   23.475   1.1703 -0.1288586 1.577681 
1 1 1   29   17   12 o   18.251   0.9205   3.3907   0.3349   3.7161   0.4751   3.0693   0.4722   19.136   1.2414   17.366   1.3595 1.770096 1.840982 
1 1 1   29   17   13 o   5.8358   1.6553   0.1357   0.3081  -0.1146   0.4279   0.4051   0.4439   4.9147   2.1796   6.7568   2.4917 -1.842056 3.310511 
1 1 1   29   17   14 o   23.222   0.7125   5.4461   0.3307   5.1592   0.4607   5.7511   0.4750   22.588   1.0197   23.855   0.9956 -1.266642 1.425078 
1 1 1   29   17   15 o   11.208   1.3576   1.3268   0.2981   1.3387   0.4169   1.3142   0.4263   11.353   1.8360   11.062   2.0004 0.2914448 2.715187 
1 1 1   29   17   16 o   12.754   1.4166   1.8221   0.3323   2.2672   0.4443   1.2572   0.5006   14.855   1.4956   10.653   2.4063 4.202563 2.833218 
1 1 1   29   17   17 o   8.2921   1.8622   0.7507   0.3456   0.7287   0.4704   0.7764   0.5095   8.1679   2.5791   8.4163   2.6869 -0.2483425 3.724445 
1 1 1   29   17   18 o   18.793   0.9446   3.6109   0.3540   3.5360   0.4801   3.7002   0.5238   18.594   1.2911   18.991   1.3792 -0.3969746 1.889204 
1 1 1   29   17   19 o   8.7035   1.7170   0.8328   0.3112   0.6809   0.4180   1.0218   0.4662   7.8722   2.4207   9.5347   2.4356 -1.662503 3.433968 
1 1 1   29   17   20 o   29.318   0.6117   8.5572   0.3495   8.1233   0.4420   9.2815   0.5710   28.372   0.7789   30.264   0.9434 -1.891350 1.223378 
1 1 1   29   17   21 o   14.627   1.0358   2.2092   0.3027   2.1097   0.4170   2.3200   0.4401   14.282   1.4601   14.973   1.4696 -0.6915483 2.071573 
1 1 1   29   17   22 o   9.3021   1.4653   0.9610   0.2659   1.0059   0.3795   0.9176   0.3727   9.5264   2.0504   9.0777   2.0940 0.4487057 2.930667 
1 1 1   29   17   23 o   5.6567   1.5291   0.2560   0.2461   0.1350   0.3492   0.3755   0.3469   5.1420   2.1137   6.1715   2.2100 -1.029459 3.058113 
1 1 1   29   17   24 o   28.523   0.4335   8.2060   0.2470   8.4553   0.3441   7.9413   0.3546   28.976   0.5938   28.069   0.6317 0.9074421 0.8670057 
1 1 1   29   17   25 o   14.052   0.7327   2.0185   0.2057   1.9798   0.2836   2.0614   0.2989   13.915   1.0189   14.189   1.0532 -0.2732811 1.465397 
1 1 1   29   17   26 o   4.5891   1.3198   0.1172   0.1902   0.0687   0.2608   0.1722   0.2779   4.3109   1.8038   4.8674   1.9271 -0.5565357 2.639583 
1 1 1   29   17   27 o   3.8860   1.1994  -0.0282   0.1802   0.0656   0.2457  -0.1373   0.2650   4.1748   1.7489   3.5971   1.6418 0.5776918 2.398830 
1 1 1   29   17   28 o   9.1906   0.9457   0.8948   0.1728   0.9364   0.2361   0.8468   0.2536   9.4522   1.2490   8.9290   1.4203 0.5232153 1.891356 
1 1 1   29   17   29 o   5.7450   1.2552   0.3611   0.1629   0.2501   0.2237   0.4865   0.2377   4.9687   1.7752   6.5214   1.7752 -1.552693 2.510469 
1 1 1   29   17   30 o   8.8173   1.0886   0.8048   0.1824   1.0753   0.3097   0.6611   0.2257   9.9323   1.5593   7.7023   1.5195 2.230015 2.177227 
1 1 1   29   17   31 o   12.288   0.6209   1.5600   0.1521   1.5822   0.2077   1.5343   0.2233   12.399   0.8374   12.176   0.9169 0.2229948 1.241737 
1 1 1   29   17   32 f   7.7329   0.9418   0.6563   0.1420   0.6941   0.1974   0.6158   0.2044   8.0569   1.2252   7.4089   1.4306 0.6480098 1.883505 
1 1 1   29   17   33 o   7.0693   1.0856   0.5759   0.1455   0.5772   0.1843   0.5737   0.2372   7.1915   1.3316   6.9472   1.7150 0.2442403 2.171285 
1 1 1   29   17   34 o   15.762   0.4174   2.5288   0.1313   2.4739   0.1788   2.5931   0.1933   15.585   0.5736   15.940   0.6065 -0.3541040 0.8347443 
1 1 1   29   17   35 o   4.9573   1.0953   0.2841   0.1237   0.3663   0.1760   0.2037   0.1740   5.5628   1.5333   4.3518   1.5644 1.210983 2.190563 
1 1 1   29   17   36 o   5.0388   1.0458   0.2982   0.1123   0.2660   0.1538   0.3350   0.1645   4.7665   1.4686   5.3111   1.4892 -0.5445580 2.091526 
1 1 1   29   17   37 o   7.4109   0.7136   0.5933   0.1048   0.6098   0.1408   0.5729   0.1570   7.5661   0.9304   7.2558   1.0822 0.3103061 1.427113 
1 1 1   29   17   38 o   5.9963   0.8687   0.4119   0.1002   0.3663   0.1329   0.4719   0.1524   5.6130   1.2179   6.3796   1.2389 -0.7666302 1.737305 
1 1 1   29   17   39 o   4.0948   0.9609   0.2019   0.0920   0.2131   0.1268   0.1895   0.1337   4.1953   1.3402   3.9944   1.3774 0.2009106 1.921843 
1 1 1   29   17   40 o   8.1301   0.5531   0.7095   0.0899   0.6972   0.1277   0.7216   0.1267   8.0527   0.7927   8.2074   0.7716 -0.1547050 1.106210 
1 1 1   29   17   41 o   5.8702   0.7178   0.3918   0.0825   0.3656   0.1141   0.4203   0.1193   5.6091   1.0560   6.1313   0.9726 -0.5221429 1.435669 
1 1 1   29   17   42 o   6.5483   0.5906   0.4735   0.0754   0.5742   0.1051   0.3670   0.1081   7.3470   0.7154   5.7497   0.9400 1.597293 1.181296 
1 1 1   29   17   43 o   6.8839   0.5426   0.5022   0.0740   0.4632   0.0970   0.5565   0.1145   6.5867   0.7364   7.1810   0.7970 -0.5943837 1.085134 
1 1 1   29   17   44 o   5.7733   0.5607   0.3596   0.0647   0.3705   0.0911   0.3486   0.0919   5.8700   0.7762   5.6766   0.8094 0.1934605 1.121443 
1 1 1   29   17   45 o   2.5654   0.7446   0.0400   0.0623   0.0701   0.0869   0.0081   0.0895   2.7824   1.0839   2.3484   1.0213 0.4339626 1.489274 
1 1 1   29   17   46 o   5.4279   0.5264   0.3145   0.0570   0.2905   0.0792   0.3403   0.0822   5.2054   0.7611   5.6505   0.7272 -0.4450369 1.052708 
1 1 1   29   17   47 o   2.4581   0.7222   0.0341   0.0585   0.0450   0.0770   0.0193   0.0899   2.4909   1.0039   2.4252   1.0385 0.6574082E-01 1.444439 
1 1 1   29   17   48 o   3.9572   0.6699   0.1802   0.0524   0.1640   0.0741   0.1964   0.0742   3.7624   0.9762   4.1520   0.9176 -0.3896723 1.339728 
1 1 1   29   17   49 o   2.3409   0.6907   0.0249   0.0534   0.0102   0.0698   0.0456   0.0828   2.1339   0.9144   2.5478   1.0354 -0.4139090 1.381360 
1 1 1   29   17   50 o   3.1726   0.6673   0.1140   0.0469   0.1470   0.0659   0.0803   0.0667   3.5848   0.9161   2.7605   0.9707 0.8242447 1.334676 
1 1 1   29   17   51 o   2.0228   0.6101   0.0097   0.0431   0.0129   0.0663   0.0073   0.0567   2.1109   0.8976   1.9348   0.8265 0.1761446 1.220156 
1 1 1   29   17   52 o   1.5877   0.5157  -0.0337   0.0376  -0.0473   0.0514  -0.0181   0.0550   1.4637   0.6870   1.7117   0.7692 -0.2480265 1.031308 
1 1 1   29   18    0 o   2.9285   1.4583  -0.4056   0.4417  -0.4056   0.4417  -0.4056   0.4417   2.9285   2.0624   2.9285   2.0624 0.000000 0.000000 
1 1 1   29   18    1 o   28.091   0.6482   7.9622   0.3629   7.9077   0.5352   8.0085   0.4937   27.992   0.9560   28.191   0.8756 -0.1987209 1.296369 
1 1 1   29   18    2 o   5.9613   1.6488   0.1458   0.3126   0.5068   0.4396  -0.2236   0.4447   7.1768   2.4956   4.7458   2.1554 2.430942 3.297602 
1 1 1   29   18    3 o   15.891   1.0088   2.5777   0.3206   2.5917   0.4559   2.5639   0.4509   15.933   1.4306   15.849   1.4226 0.8387756E-01 2.017526 
1 1 1   29   18    4 o   19.516   0.8285   3.8630   0.3233   3.9564   0.4589   3.7709   0.4557   19.753   1.1617   19.279   1.1817 0.4732780 1.657070 
1 1 1   29   18    5 f   18.379   0.9066   3.4254   0.3326   3.2524   0.4539   3.6262   0.4889   17.882   1.2691   18.875   1.2951 -0.9931335 1.813268 
1 1 1   29   18    6 o   20.154   0.8160   4.1333   0.3275   4.5564   0.4619   3.7060   0.4643   21.209   1.0890   19.098   1.2155 2.111088 1.631994 
1 1 1   29   18    7 o   6.1552   1.7246   0.2210   0.3206   0.4158   0.4734   0.0560   0.4357   6.8758   2.5658   5.4346   2.3053 1.441203 3.449285 
1 1 1   29   18    8 o   7.0238   1.7478   0.4831   0.3057   0.5119   0.4271   0.4530   0.4376   7.1392   2.4622   6.9084   2.4813 0.2308192 3.495616 
1 1 1   29   18    9 o   12.495   1.2671   1.6525   0.3030   1.2961   0.4247   2.0219   0.4324   10.969   2.0108   14.020   1.5422 -3.050695 2.534101 
1 1 1   29   18   10 o   32.355   0.6064   10.592   0.3880   10.756   0.5144   10.375   0.5912   32.670   0.7872   32.040   0.9225 0.6293793 1.212754 
1 1 1   29   18   11 o   24.774   0.7512   6.3095   0.3635   6.6698   0.4746   5.7981   0.5655   25.684   0.9239   23.863   1.1848 1.821150 1.502466 
1 1 1   29   18   12 f   26.725   0.6920   7.1463   0.3649   6.7281   0.4733   7.7594   0.5731   25.793   0.9175   27.657   1.0360 -1.864021 1.383908 
1 1 1   29   18   13 o   16.240   1.0145   2.7264   0.3247   2.8031   0.4285   2.6229   0.4978   16.552   1.2944   15.929   1.5625 0.6230211 2.028998 
1 1 1   29   18   14 o   17.631   0.9024   3.1693   0.3142   3.1093   0.4113   3.2535   0.4869   17.461   1.1776   17.801   1.3677 -0.3403187 1.804834 
1 1 1   29   18   15 o   17.871   0.8963   3.3189   0.3134   3.5612   0.4128   2.9893   0.4814   18.703   1.1036   17.039   1.4126 1.663914 1.792580 
1 1 1   29   18   16 o   15.461   0.8939   2.4411   0.2748   2.3723   0.3670   2.5289   0.4145   15.231   1.2048   15.690   1.3209 -0.4598331 1.787831 
1 1 1   29   18   17 o   4.4605   1.3938  -0.0698   0.2455   0.0022   0.3348  -0.1536   0.3612   4.6055   1.9889   4.3156   1.9533 0.2899337 2.787685 
1 1 1   29   18   18 o   18.437   0.6661   3.4491   0.2448   3.4138   0.3318   3.4913   0.3625   18.345   0.9045   18.530   0.9782 -0.1847286 1.332261 
1 1 1   29   18   19 o   9.2971   1.2298   0.9366   0.2198   0.9209   0.2991   0.9550   0.3240   9.2311   1.6824   9.3631   1.7943 -0.1320791 2.459687 
1 1 1   29   18   20 o   12.366   0.9202   1.5800   0.2276   1.5579   0.3199   1.6027   0.3239   12.278   1.3026   12.455   1.3002 -0.1761379 1.840438 
1 1 1   29   18   21 f   14.784   0.7623   2.2383   0.2254   2.1773   0.3165   2.3010   0.3210   14.577   1.0856   14.991   1.0705 -0.4132624 1.524682 
1 1 1   29   18   22 o   12.091   0.8753   1.5129   0.2117   1.5431   0.3009   1.4834   0.2978   12.212   1.2320   11.970   1.2438 0.2421398 1.750627 
1 1 1   29   18   23 o   7.0478   1.3606   0.5734   0.2029   0.7077   0.2718   0.4042   0.3050   7.9700   1.7524   6.1256   2.0819 1.844409 2.721258 
1 1 1   29   18   24 o   11.235   0.9350   1.3254   0.2101   1.3196   0.2981   1.3311   0.2961   11.208   1.3300   11.263   1.3146 -0.5495453E-01 1.870021 
1 1 1   29   18   25 o   3.8142   1.2176  -0.1019   0.1990  -0.1735   0.2835  -0.0324   0.2793   3.6174   1.6702   4.0111   1.7722 -0.3937085 2.435206 
1 1 1   29   18   26 o   8.5722   1.1199   0.8136   0.1862   0.6558   0.2626   0.9732   0.2641   7.5808   1.7635   9.5635   1.3808 -1.982791 2.239788 
1 1 1   29   18   27 o   4.9105   1.2527   0.2410   0.1582   0.1946   0.2173   0.2933   0.2306   4.5959   1.7336   5.2252   1.8087 -0.6293015 2.505328 
1 1 1   29   18   28 o   4.7723   1.2258   0.2314   0.1517   0.2550   0.2094   0.2053   0.2202   4.9027   1.7207   4.6419   1.7463 0.2607398 2.451624 
1 1 1   29   18   29 o   4.5100   1.2464   0.1790   0.1631   0.1280   0.2541   0.2147   0.2126   4.3805   1.8023   4.6395   1.7220 -0.2589931 2.492709 
1 1 1   29   18   30 o   3.9283   1.1454   0.0937   0.1459   0.1080   0.2059   0.0793   0.2066   3.9959   1.6297   3.8608   1.6098 0.1350176 2.290747 
1 1 1   29   18   31 o   12.540   0.5359   1.6301   0.1336   1.7442   0.1838   1.5025   0.1945   13.033   0.7052   12.048   0.8072 0.9854040 1.071859 
1 1 1   29   18   32 o   8.6533   0.7855   0.8158   0.1326   0.8827   0.1749   0.7255   0.2033   9.1529   0.9557   8.1536   1.2470 0.9993391 1.571083 
1 1 1   29   18   33 o   3.8442   1.0735   0.1224   0.1215   0.0914   0.1613   0.1630   0.1849   3.5730   1.4476   4.1154   1.5856 -0.5423872 2.147021 
1 1 1   29   18   34 o   11.024   0.5190   1.2706   0.1134   1.3808   0.1556   1.1456   0.1657   11.571   0.6724   10.478   0.7908 1.092147 1.037997 
1 1 1   29   18   35 o   10.784   0.4945   1.2047   0.1065   1.1468   0.1460   1.2705   0.1557   10.511   0.6945   11.058   0.7041 -0.5467529 0.9890204 
1 1 1   29   18   36 o   5.5175   0.9300   0.3636   0.1013   0.3680   0.1439   0.3593   0.1426   5.5516   1.3148   5.4835   1.3155 0.6811285E-01 1.859965 
1 1 1   29   18   37 o   5.5681   0.8619   0.3691   0.0933   0.3831   0.1283   0.3535   0.1358   5.7242   1.1609   5.4121   1.2743 0.3120589 1.723785 
1 1 1   29   18   38 f   6.2729   0.6881   0.4372   0.0861   0.4109   0.1171   0.4681   0.1271   6.0749   0.9638   6.4709   0.9823 -0.3960242 1.376112 
1 1 1   29   18   39 o   2.6735   0.8331  -0.0018   0.0893   0.0576   0.1233  -0.0676   0.1297   2.9472   1.2370   2.3998   1.1162 0.5474088 1.666165 
1 1 1   29   18   40 o   5.5417   0.7082   0.3501   0.0765   0.3684   0.1062   0.3303   0.1104   5.7728   0.9199   5.3106   1.0772 0.4622264 1.416479 
1 1 1   29   18   41 o   2.2947   0.7363  -0.0350   0.0738  -0.0717   0.1031   0.0036   0.1057   2.0993   0.9831   2.4900   1.0963 -0.3906989 1.472528 
1 1 1   29   18   42 o   3.7587   0.8443   0.1698   0.0710   0.1681   0.0947   0.1720   0.1073   3.7464   1.1519   3.7710   1.2347 -0.2455640E-01 1.688636 
1 1 1   29   18   43 o   6.8331   0.4439   0.4902   0.0604   0.5521   0.0863   0.4310   0.0844   7.2723   0.5935   6.3939   0.6603 0.8783851 0.8877918 
1 1 1   29   18   44 o   2.2639   0.7098  -0.0122   0.0645   0.0163   0.0938  -0.0376   0.0887   2.4457   1.0545   2.0821   0.9502 0.3635457 1.419504 
1 1 1   29   18   45 o   2.4549   0.7155   0.0361   0.0569   0.0270   0.0791   0.0458   0.0819   2.3683   0.9924   2.5414   1.0309 -0.1730776 1.430952 
1 1 1   29   18   46 o   4.7242   0.5475   0.2453   0.0497   0.2859   0.0694   0.2026   0.0712   5.2043   0.6665   4.2441   0.8688 0.9602242 1.094979 
1 1 1   29   18   47 o   3.5515   0.6998   0.1460   0.0513   0.1450   0.0679   0.1474   0.0781   3.5512   0.9412   3.5519   1.0359 -0.7460117E-03 1.399621 
1 1 1   29   18   48 o   4.4946   0.4581   0.2121   0.0411   0.2042   0.0561   0.2212   0.0604   4.4082   0.6366   4.5809   0.6588 -0.1726489 0.9161291 
1 1 1   29   18   49 o   2.4346   0.6533   0.0529   0.0438   0.0469   0.0601   0.0596   0.0641   2.3498   0.9044   2.5195   0.9431 -0.1697283 1.306686 
1 1 1   29   18   50 o   3.1222   0.6025   0.1097   0.0392   0.1324   0.0557   0.0875   0.0552   3.4344   0.8206   2.8101   0.8825 0.6243358 1.205097 
1 1 1   29   19    0 o   13.594   1.1638   1.9611   0.4366   1.9611   0.4366   1.9611   0.4366   13.594   1.6458   13.594   1.6458 0.000000 0.000000 
1 1 1   29   19    1 o   5.2685   1.5201  -0.0143   0.2857  -0.4324   0.4051   0.3993   0.4029   4.0100   1.8952   6.5270   2.3771 -2.516978 3.040135 
1 1 1   29   19    2 o   17.871   0.8633   3.2534   0.3069   2.8129   0.4237   3.7396   0.4451   16.584   1.2775   19.159   1.1616 -2.574589 1.726650 
1 1 1   29   19    3 o   7.3909   1.7158   0.5819   0.2931   0.6025   0.4105   0.5605   0.4186   7.4856   2.4138   7.2961   2.4391 0.1895952 3.431575 
1 1 1   29   19    4 o   8.1044   1.6438   0.6857   0.2979   0.3540   0.4032   1.0848   0.4422   6.3277   2.3666   9.8811   2.2820 -3.553377 3.287616 
1 1 1   29   19    5 o   13.014   1.1302   1.7485   0.2934   1.5872   0.4022   1.9320   0.4290   12.367   1.6262   13.661   1.5701 -1.294213 2.260414 
1 1 1   29   19    6 o   6.1702   1.6528   0.2812   0.2981   0.5285   0.4089   0.0005   0.4356   7.1187   2.4106   5.2217   2.2619 1.896940 3.305633 
1 1 1   29   19    7 o   6.8734   1.6882   0.4290   0.2946   0.1960   0.3929   0.7283   0.4453   5.6407   2.2699   8.1062   2.4994 -2.465544 3.376352 
1 1 1   29   19    8 f   12.887   1.1795   1.7145   0.3026   1.5619   0.4048   1.9077   0.4554   12.248   1.6526   13.526   1.6835 -1.278117 2.359059 
1 1 1   29   19    9 o   21.008   0.8097   4.4371   0.3360   4.1117   0.4359   4.9131   0.5272   20.095   1.0847   21.921   1.2025 -1.826311 1.619422 
1 1 1   29   19   10 o   20.125   0.7900   4.0969   0.3143   3.9149   0.4107   4.3543   0.4884   19.614   1.0469   20.637   1.1833 -1.022127 1.579973 
1 1 1   29   19   11 o   16.241   0.9317   2.7261   0.2915   2.7612   0.3678   2.6668   0.4781   16.447   1.1182   16.036   1.4907 0.4104691 1.863465 
1 1 1   29   19   12 o   18.960   0.7130   3.6736   0.2692   3.9663   0.3749   3.3623   0.3866   19.762   0.9486   18.159   1.0646 1.603060 1.425936 
1 1 1   29   19   13 o   22.411   0.5836   5.0645   0.2605   4.8761   0.3504   5.2974   0.3896   21.956   0.7979   22.866   0.8519 -0.9104710 1.167224 
1 1 1   29   19   14 o   5.8574   1.5177   0.3217   0.2319   0.3077   0.3151   0.3382   0.3427   5.7365   2.1010   5.9782   2.1908 -0.2416301 3.035408 
1 1 1   29   19   15 o   6.4619   1.4888   0.4496   0.2267   0.5612   0.3028   0.3074   0.3418   7.1026   2.0298   5.8212   2.1785 1.281466 2.977618 
1 1 1   29   19   16 o   9.1776   1.1990   0.9235   0.2121   1.0834   0.2906   0.7415   0.3101   10.199   1.4249   8.1564   1.9288 2.042459 2.398066 
1 1 1   29   19   17 o   7.1088   1.3952   0.5642   0.2056   0.5154   0.2850   0.6171   0.2969   6.8027   1.9775   7.4149   1.9688 -0.6121602 2.790431 
1 1 1   29   19   18 o   20.466   0.5247   4.2487   0.2144   4.4062   0.2991   4.0821   0.3076   20.866   0.7168   20.066   0.7664 0.7992954 1.049364 
1 1 1   29   19   19 o   7.6746   1.2700   0.6594   0.1916   0.6398   0.2650   0.6809   0.2772   7.5589   1.7805   7.7903   1.8115 -0.2313342 2.540057 
1 1 1   29   19   20 o   4.3169   1.2860   0.0597   0.1897   0.0074   0.2594   0.1198   0.2783   4.0314   1.7459   4.6024   1.8887 -0.5709944 2.572005 
1 1 1   29   19   21 o   20.308   0.4936   4.2034   0.1995   4.5911   0.2792   3.7985   0.2853   21.287   0.6557   19.329   0.7380 1.957825 0.9871808 
1 1 1   29   19   22 o   21.720   0.4448   4.7744   0.1929   4.7102   0.2646   4.8472   0.2819   21.571   0.6132   21.869   0.6445 -0.2976360 0.8896475 
1 1 1   29   19   23 o   8.2896   1.0891   0.7559   0.1755   0.6095   0.2439   0.9130   0.2527   7.3208   1.6974   9.2584   1.3649 -1.937638 2.178116 
1 1 1   29   19   24 o   4.2819   1.2345   0.1099   0.1687   0.0406   0.2366   0.1814   0.2405   3.9468   1.6873   4.6169   1.8024 -0.6700642 2.468989 
1 1 1   29   19   25 o   9.6992   0.8347   0.9956   0.1618   1.0400   0.2293   0.9517   0.2283   9.9256   1.1553   9.4729   1.2052 0.4527378 1.669484 
1 1 1   29   19   26 o   6.5359   1.1346   0.5108   0.1520   0.6526   0.2044   0.3354   0.2274   7.6592   1.3850   5.4126   1.7976 2.246622 2.269268 
1 1 1   29   19   27 f   7.8527   1.0316   0.6970   0.1561   0.7050   0.2179   0.6886   0.2236   7.9166   1.4285   7.7888   1.4887 0.1278033 2.063244 
1 1 1   29   19   28 o   4.3680   1.2083   0.1625   0.1548   0.2482   0.2288   0.0902   0.2101   4.8230   1.7870   3.9130   1.6270 0.9100187 2.416675 
1 1 1   29   19   29 o   4.6314   1.1726   0.2313   0.1398   0.2936   0.1993   0.1710   0.1962   5.0241   1.6830   4.2388   1.6334 0.7853699 2.345296 
1 1 1   29   19   30 o   3.8979   1.0789   0.1340   0.1227   0.1536   0.1687   0.1120   0.1787   3.9965   1.5216   3.7992   1.5300 0.1972415 2.157782 
1 1 1   29   19   31 o   12.202   0.4993   1.5559   0.1201   1.6748   0.1611   1.4073   0.1801   12.772   0.6306   11.631   0.7743 1.141114 0.9985454 
1 1 1   29   19   32 o   4.8153   1.0327   0.2765   0.1080   0.2849   0.1481   0.2670   0.1579   4.8974   1.4258   4.7332   1.4943 0.1642485 2.065445 
1 1 1   29   19   33 o   5.0037   0.9794   0.3043   0.1039   0.3707   0.1432   0.2305   0.1509   5.6087   1.3007   4.3987   1.4647 1.210031 1.958830 
1 1 1   29   19   34 o   4.5412   0.9733   0.2523   0.0961   0.2631   0.1325   0.2404   0.1395   4.6488   1.3471   4.4337   1.4052 0.2151637 1.946632 
1 1 1   29   19   35 f   6.5682   0.7238   0.4894   0.0918   0.5426   0.1269   0.4312   0.1328   7.0547   0.8993   6.0816   1.1343 0.9730029 1.447520 
1 1 1   29   19   36 o   7.7016   0.5710   0.6409   0.0879   0.6074   0.1227   0.6762   0.1259   7.4864   0.8195   7.9168   0.7953 -0.4304085 1.141924 
1 1 1   29   19   37 o   7.8952   0.5102   0.6663   0.0802   0.7001   0.1101   0.6282   0.1169   8.1382   0.6766   7.6522   0.7638 0.4859734 1.020377 
1 1 1   29   19   38 o   4.0369   0.8890   0.1982   0.0804   0.2458   0.1177   0.1565   0.1102   4.4460   1.2638   3.6279   1.2507 0.8180850 1.778077 
1 1 1   29   19   39 f   4.1172   0.8420   0.2078   0.0739   0.2336   0.1008   0.1778   0.1088   4.4101   1.1357   3.8242   1.2434 0.5858960 1.684007 
1 1 1   29   19   40 o   2.8719   0.8017   0.0725   0.0685   0.0892   0.0957   0.0550   0.0980   2.9978   1.1448   2.7459   1.1227 0.2519350 1.603492 
1 1 1   29   19   41 o   2.7723   0.7798   0.0541   0.0698   0.1121   0.0921  -0.0244   0.1072   3.1872   1.1387   2.3574   1.0657 0.8297513 1.559607 
1 1 1   29   19   42 o   6.0329   0.4962   0.3883   0.0595   0.4165   0.0820   0.3571   0.0865   6.2888   0.6518   5.7770   0.7484 0.5118284 0.9924335 
1 1 1   29   19   43 o   7.9418   0.3353   0.6560   0.0526   0.7303   0.0720   0.5710   0.0770   8.4506   0.4258   7.4330   0.5181 1.017626 0.6705891 
1 1 1   29   19   44 o   2.0877   0.6589  -0.0189   0.0567   0.0080   0.0808  -0.0450   0.0796   2.2509   0.9745   1.9245   0.8872 0.3263959 1.317883 
1 1 1   29   19   45 o   2.8152   0.6881   0.0818   0.0497   0.1196   0.0684   0.0396   0.0723   3.2313   0.9760   2.3991   0.9704 0.8321199 1.376298 
1 1 1   29   19   46 o   3.8092   0.6145   0.1635   0.0459   0.1422   0.0634   0.1870   0.0664   3.5325   0.8956   4.0860   0.8416 -0.5535121 1.229001 
1 1 1   29   19   47 o   2.5858   0.6755   0.0634   0.0475   0.0868   0.0645   0.0357   0.0702   2.8278   0.9577   2.3438   0.9528 0.4840269 1.350925 
1 1 1   29   19   48 o   3.9136   0.5049   0.1663   0.0381   0.1223   0.0529   0.2140   0.0550   3.3046   0.8061   4.5225   0.6082 -1.217902 1.009828 
1 1 1   29   19   49 o   3.2031   0.5791   0.1157   0.0375   0.0978   0.0537   0.1326   0.0524   2.9526   0.8587   3.4536   0.7773 -0.5009594 1.158257 
1 1 1   29   20    0 o   11.988   1.0842   1.4877   0.3694   1.4877   0.3694   1.4877   0.3694   11.988   1.5333   11.988   1.5333 0.000000 0.000000 
1 1 1   29   20    1 o   19.689   0.7162   3.9923   0.2788   4.4179   0.3818   3.5059   0.4082   20.859   0.9151   18.519   1.1020 2.340055 1.432437 
1 1 1   29   20    2 o   14.336   0.9563   2.1448   0.2701   2.5444   0.3807   1.7399   0.3832   15.740   1.2093   12.932   1.4817 2.808817 1.912534 
1 1 1   29   20    3 o   13.471   1.0039   1.8744   0.2692   1.8035   0.3609   1.9634   0.4042   13.203   1.3666   13.739   1.4708 -0.5365658 2.007727 
1 1 1   29   20    4 o   4.1456   1.3440  -0.2211   0.2563  -0.1094   0.3554  -0.3422   0.3701   4.3778   1.9614   3.9134   1.8379 0.4644051 2.687929 
1 1 1   29   20    5 o   25.148   0.5940   6.3907   0.2975   6.2225   0.4004   6.5980   0.4445   24.792   0.8075   25.504   0.8715 -0.7114162 1.188062 
1 1 1   29   20    6 o   6.2401   1.5505   0.3433   0.2531   0.1138   0.3410   0.6247   0.3777   5.0123   2.0777   7.4679   2.3019 -2.455583 3.100913 
1 1 1   29   20    7 o   13.723   0.9339   1.9417   0.2559   1.8511   0.3492   2.0467   0.3760   13.384   1.3044   14.062   1.3369 -0.6778011 1.867778 
1 1 1   29   20    8 o   14.738   0.8751   2.2369   0.2577   2.2040   0.3552   2.2734   0.3744   14.632   1.2137   14.844   1.2611 -0.2117996 1.750261 
1 1 1   29   20    9 f   12.756   0.9367   1.6763   0.2376   1.6002   0.3170   1.7740   0.3591   12.444   1.2736   13.068   1.3740 -0.6239290 1.873475 
1 1 1   29   20   10 o   15.520   0.7772   2.4748   0.2393   2.5069   0.3202   2.4343   0.3602   15.661   1.0223   15.380   1.1709 0.2804756 1.554387 
1 1 1   29   20   11 o   23.478   0.5675   5.6092   0.2623   5.7032   0.3440   5.4786   0.4056   23.744   0.7243   23.211   0.8738 0.5327568 1.134967 
1 1 1   29   20   12 o   11.585   0.9483   1.3890   0.2186   1.3115   0.2918   1.4881   0.3300   11.233   1.2988   11.936   1.3822 -0.7027836 1.896680 
1 1 1   29   20   13 f   10.157   1.0531   1.0953   0.2123   1.1802   0.2916   0.9995   0.3097   10.618   1.3730   9.6953   1.5973 0.9228935 2.106273 
1 1 1   29   20   14 o   3.9265   1.2342  -0.0960   0.2026   0.0606   0.2774  -0.2749   0.2965   4.3674   1.8454   3.4856   1.6393 0.8817258 2.468342 
1 1 1   29   20   15 o   7.4981   1.3048   0.6385   0.1944   0.6379   0.2677   0.6393   0.2827   7.5102   1.8023   7.4860   1.8872 0.2425337E-01 2.609566 
1 1 1   29   20   16 o   5.8667   1.3891   0.3701   0.1939   0.2836   0.2661   0.4679   0.2830   5.3246   1.9327   6.4089   1.9959 -1.084249 2.778290 
1 1 1   29   20   17 o   8.4850   1.1466   0.7846   0.1902   0.6768   0.2575   0.9140   0.2823   7.7468   1.7077   9.2232   1.5304 -1.476315 2.293124 
1 1 1   29   20   18 o   17.534   0.5560   3.1450   0.1942   3.2310   0.2655   3.0461   0.2848   17.810   0.7454   17.258   0.8253 0.5525093 1.112063 
1 1 1   29   20   19 o   19.455   0.4905   3.8559   0.1904   3.9675   0.2632   3.7334   0.2758   19.764   0.6660   19.146   0.7203 0.6170940 0.9809521 
1 1 1   29   20   20 o   6.4674   1.2424   0.4748   0.1660   0.3783   0.2228   0.5952   0.2488   5.7562   1.7667   7.1786   1.7472 -1.422466 2.484746 
1 1 1   29   20   21 o   11.887   0.6878   1.4594   0.1629   1.3711   0.2192   1.5683   0.2434   11.496   0.9536   12.277   0.9914 -0.7811708 1.375533 
1 1 1   29   20   22 o   6.4718   1.1540   0.4732   0.1551   0.2948   0.2096   0.6896   0.2307   5.1373   1.7258   7.8062   1.5324 -2.668947 2.307966 
1 1 1   29   20   23 o   5.2399   1.1863   0.3109   0.1503   0.4393   0.2034   0.1565   0.2231   6.1365   1.6296   4.3433   1.7244 1.793176 2.372563 
1 1 1   29   20   24 o   4.0548   1.1330   0.1195   0.1430   0.2204   0.1925  -0.0046   0.2135   4.5705   1.6453   3.5391   1.5581 1.031416 2.265936 
1 1 1   29   20   25 o   14.091   0.5136   2.0486   0.1441   2.1123   0.1967   1.9749   0.2116   14.350   0.6855   13.833   0.7650 0.5170212 1.027184 
1 1 1   29   20   26 f   6.1464   1.1446   0.4517   0.1427   0.4629   0.1977   0.4396   0.2061   6.2464   1.5804   6.0464   1.6561 0.2000389 2.289150 
1 1 1   29   20   27 o   9.7071   0.6970   1.0028   0.1348   1.0581   0.1866   0.9423   0.1949   10.018   0.9314   9.3961   1.0371 0.6219625 1.393961 
1 1 1   29   20   28 o   6.9165   0.9514   0.5415   0.1286   0.4260   0.1760   0.6735   0.1882   5.9964   1.4759   7.8366   1.2009 -1.840212 1.902732 
1 1 1   29   20   29 o   3.6880   1.0678   0.0937   0.1293   0.1632   0.1736   0.0070   0.1940   4.0231   1.5399   3.3529   1.4797 0.6702344 2.135625 
1 1 1   29   20   30 o   8.3455   0.7416   0.7618   0.1232   0.8353   0.1736   0.6872   0.1749   8.7920   0.9872   7.8989   1.1069 0.8931069 1.483176 
1 1 1   29   20   31 o   3.4046   0.9891   0.0579   0.1152  -0.0587   0.1600   0.1834   0.1661   2.7710   1.2694   4.0382   1.5172 -1.267192 1.978161 
1 1 1   29   20   32 f   5.3671   1.0064   0.3633   0.1099   0.3767   0.1513   0.3482   0.1599   5.5108   1.3758   5.2233   1.4690 0.2874351 2.012706 
1 1 1   29   20   33 o   2.9241   0.8933   0.0366   0.0957   0.0502   0.1322   0.0217   0.1386   2.9749   1.2663   2.8734   1.2603 0.1015184 1.786566 
1 1 1   29   20   34 o   3.6318   0.9269   0.1521   0.0892   0.2054   0.1234   0.0937   0.1292   4.0560   1.3243   3.2075   1.2973 0.8484833 1.853837 
1 1 1   29   20   35 o   4.7565   0.8552   0.2810   0.0830   0.3368   0.1137   0.2174   0.1214   5.3464   1.1008   4.1666   1.3091 1.179740 1.710415 
1 1 1   29   20   36 o   3.0908   0.8618   0.0895   0.0791   0.1099   0.1097   0.0675   0.1141   3.2330   1.2280   2.9485   1.2095 0.2844815 1.723639 
1 1 1   29   20   37 o   3.1689   0.8702   0.0829   0.0817   0.1683   0.1249   0.0190   0.1081   3.7396   1.3271   2.5983   1.1261 1.141225 1.740494 
1 1 1   29   20   38 o   2.7473   0.8073   0.0475   0.0738   0.0714   0.1018   0.0210   0.1070   2.8943   1.1594   2.6002   1.1236 0.2941926 1.614508 
1 1 1   29   20   39 o   3.8522   0.8156   0.1762   0.0685   0.1406   0.0938   0.2167   0.1002   3.4673   1.1549   4.2371   1.1521 -0.7697048 1.631243 
1 1 1   29   20   40 o   2.8489   0.8346   0.0542   0.0737   0.0423   0.0899   0.0785   0.1287   2.5876   1.0694   3.1101   1.2817 -0.5225339 1.669271 
1 1 1   29   20   41 o   3.5795   0.7510   0.1518   0.0596   0.1889   0.0810   0.1078   0.0881   4.0255   1.0072   3.1334   1.1143 0.8920660 1.502090 
1 1 1   29   20   42 o   2.7092   0.7116   0.0470   0.0595   0.1370   0.0837  -0.0446   0.0845   3.4264   1.0888   1.9919   0.9167 1.434443 1.423283 
1 1 1   29   20   43 o   3.2240   0.7188   0.1162   0.0529   0.0832   0.0726   0.1536   0.0773   2.8219   1.0109   3.6262   1.0221 -0.8043258 1.437563 
1 1 1   29   20   44 o   2.2187   0.6497  -0.0028   0.0530  -0.0836   0.0757   0.0749   0.0743   1.6913   0.8074   2.7461   1.0181 -1.054712 1.299383 
1 1 1   29   20   45 o   1.8364   0.5955  -0.0424   0.0500  -0.0656   0.0676  -0.0142   0.0744   1.6459   0.7765   2.0270   0.9031 -0.3811172 1.190992 
1 1 1   29   20   46 o   2.4037   0.6493   0.0503   0.0437   0.0616   0.0604   0.0378   0.0634   2.5141   0.9202   2.2933   0.9164 0.2207870 1.298677 
1 1 1   29   20   47 o   1.8106   0.5768  -0.0210   0.0438  -0.0254   0.0590  -0.0157   0.0655   1.7287   0.7851   1.8925   0.8451 -0.1637561 1.153500 
1 1 1   29   21    0 o   2.9094   1.3685  -0.0333   0.2885  -0.0333   0.2885  -0.0333   0.2885   2.9094   1.9354   2.9094   1.9354 0.000000 0.000000 
1 1 1   29   21    1 o   16.588   0.6992   2.8384   0.2301   3.1849   0.3222   2.4773   0.3289   17.658   0.9122   15.517   1.0598 2.141301 1.398311 
1 1 1   29   21    2 o   5.2728   1.4460   0.2059   0.2306   0.3787   0.3115  -0.0036   0.3429   5.9950   2.0992   4.5505   1.9892 1.444492 2.891953 
1 1 1   29   21    3 o   9.9414   1.2184   1.0762   0.2342   0.8612   0.3215   1.3194   0.3419   8.7354   1.8936   11.147   1.5336 -2.412127 2.436742 
1 1 1   29   21    4 o   5.6330   1.4913   0.3025   0.2273   0.3268   0.3129   0.2754   0.3306   5.7274   2.0941   5.5387   2.1238 0.1886702 2.982558 
1 1 1   29   21    5 o   7.0770   1.5169   0.5773   0.2332   0.5790   0.3251   0.5755   0.3346   7.0897   2.1258   7.0643   2.1643 0.2543020E-01 3.033717 
1 1 1   29   21    6 o   11.689   0.9730   1.4403   0.2235   1.1195   0.3086   1.7940   0.3240   10.260   1.5038   13.117   1.2351 -2.856354 1.945973 
1 1 1   29   21    7 o   6.1301   1.4397   0.4151   0.2050   0.4125   0.2724   0.4186   0.3112   6.0887   1.9668   6.1715   2.1031 -0.8281565E-01 2.879460 
1 1 1   29   21    8 o   9.6956   1.0703   0.9976   0.2069   0.9028   0.2807   1.1104   0.3061   9.1888   1.5272   10.203   1.5000 -1.013695 2.140622 
1 1 1   29   21    9 o   9.8024   1.0380   1.0238   0.2034   0.9851   0.2854   1.0639   0.2900   9.6065   1.4854   9.9982   1.4502 -0.3917856 2.075920 
1 1 1   29   21   10 o   12.175   0.7957   1.5460   0.1931   1.6269   0.2673   1.4578   0.2792   12.532   1.0663   11.817   1.1813 0.7154436 1.591402 
1 1 1   29   21   11 o   11.872   0.8278   1.4597   0.1950   1.3774   0.2575   1.5705   0.2986   11.505   1.1192   12.240   1.2200 -0.7351551 1.655599 
1 1 1   29   21   12 o   7.6014   1.2505   0.6559   0.1861   0.6102   0.2515   0.7112   0.2769   7.3172   1.7411   7.8856   1.7953 -0.5684352 2.500904 
1 1 1   29   21   13 f   5.0908   1.2954   0.2548   0.1703   0.1758   0.2313   0.3483   0.2517   4.5665   1.7706   5.6150   1.8914 -1.048405 2.590779 
1 1 1   29   21   14 o   9.5242   0.8938   0.9662   0.1690   1.0479   0.2330   0.8755   0.2454   9.9910   1.1663   9.0574   1.3548 0.9335346 1.787650 
1 1 1   29   21   15 f   16.945   0.5123   2.9330   0.1732   2.9869   0.2384   2.8728   0.2521   17.123   0.6963   16.767   0.7517 0.3556442 1.024609 
1 1 1   29   21   16 o   4.0265   1.1926   0.0753   0.1616   0.0967   0.2242   0.0521   0.2333   4.0976   1.6906   3.9553   1.6827 0.1423244 2.385283 
1 1 1   29   21   17 o   4.1498   1.1883   0.1156   0.1553   0.1702   0.2134   0.0541   0.2264   4.3951   1.7014   3.9046   1.6593 0.4904783 2.376569 
1 1 1   29   21   18 o   6.4625   1.1837   0.4846   0.1539   0.4445   0.2074   0.5338   0.2294   6.1775   1.6477   6.7475   1.6999 -0.5700541 2.367365 
1 1 1   29   21   19 o   9.2050   0.8253   0.9059   0.1513   0.9401   0.2079   0.8675   0.2207   9.4201   1.1037   8.9899   1.2274 0.4302063 1.650644 
1 1 1   29   21   20 o   4.9018   1.2083   0.2669   0.1455   0.2558   0.1986   0.2798   0.2138   4.8107   1.6771   4.9929   1.7400 -0.1821575 2.416675 
1 1 1   29   21   21 o   3.5222   1.0765   0.0232   0.1390  -0.0067   0.1929   0.0556   0.2005   3.3610   1.4804   3.6835   1.5633 -0.3225527 2.153011 
1 1 1   29   21   22 o   3.3665   1.0415  -0.0080   0.1353  -0.0757   0.1863   0.0676   0.1968   3.0324   1.3820   3.7006   1.5586 -0.6681767 2.083037 
1 1 1   29   21   23 o   8.9785   0.7292   0.8755   0.1278   1.0120   0.1740   0.7155   0.1884   9.8263   0.8855   8.1306   1.1587 1.695778 1.458350 
1 1 1   29   21   24 o   4.4938   1.0300   0.2064   0.1234   0.3854   0.1700   0.0067   0.1795   5.7115   1.4773   3.2762   1.4356 2.435340 2.059902 
1 1 1   29   21   25 o   7.5520   0.7951   0.6190   0.1199   0.5919   0.1649   0.6495   0.1748   7.3806   1.1168   7.7233   1.1319 -0.3426976 1.590107 
1 1 1   29   21   26 o   3.2270   0.9752   0.0157   0.1174   0.1176   0.1620  -0.0969   0.1704   3.6843   1.4673   2.7698   1.2849 0.9145732 1.950349 
1 1 1   29   21   27 o   7.6215   0.7914   0.6410   0.1203   0.6640   0.1778   0.6215   0.1634   7.7266   1.1507   7.5165   1.0868 0.2100792 1.582831 
1 1 1   29   21   28 o   5.6102   0.9620   0.3809   0.1069   0.3487   0.1485   0.4156   0.1541   5.3434   1.3804   5.8771   1.3402 -0.5337567 1.923945 
1 1 1   29   21   29 o   4.0339   1.0336   0.1942   0.1076   0.2027   0.1516   0.1856   0.1528   4.0945   1.4614   3.9732   1.4621 0.1212623 2.067216 
1 1 1   29   21   30 o   9.4250   0.5396   0.9523   0.1014   1.0132   0.1418   0.8884   0.1451   9.7635   0.7260   9.0866   0.7985 0.6768513 1.079176 
1 1 1   29   21   31 o   3.0707   0.9202   0.0609   0.0981   0.0429   0.1386   0.0790   0.1390   2.9701   1.2812   3.1713   1.3211 -0.2012384 1.840327 
1 1 1   29   21   32 o   13.977   0.3832   2.0329   0.1033   2.0560   0.1304   1.9940   0.1690   14.153   0.4608   13.802   0.6124 0.3507471 0.7664123 
1 1 1   29   21   33 o   3.7863   0.9569   0.1728   0.0922   0.1970   0.1303   0.1486   0.1303   3.9764   1.3610   3.5961   1.3454 0.3802481 1.913807 
1 1 1   29   21   34 f   2.5204   0.8089  -0.0294   0.0889  -0.0162   0.1276  -0.0418   0.1239   2.5931   1.1679   2.4478   1.1194 0.1452923 1.617774 
1 1 1   29   21   35 o   6.1296   0.6888   0.4212   0.0821   0.4847   0.1207   0.3665   0.1121   6.6276   0.9106   5.6317   1.0336 0.9959025 1.377529 
1 1 1   29   21   36 o   2.2913   0.7364  -0.0609   0.0780  -0.1569   0.1118   0.0302   0.1089   1.9108   0.9279   2.6718   1.1437 -0.7609868 1.472721 
1 1 1   29   21   37 o   3.1384   0.8129   0.0927   0.0729   0.0092   0.1048   0.1709   0.1014   2.5117   1.0987   3.7650   1.1983 -1.253292 1.625800 
1 1 1   29   21   38 o   3.0653   0.8147   0.0968   0.0677   0.0937   0.0947   0.1001   0.0969   3.0324   1.1443   3.0983   1.1600 -0.6587267E-01 1.629444 
1 1 1   29   21   39 o   4.3551   0.7263   0.2394   0.0698   0.3444   0.0909   0.0887   0.1089   5.6445   0.8056   3.0657   1.2087 2.578803 1.452558 
1 1 1   29   21   40 o   2.4381   0.7193   0.0244   0.0603   0.0652   0.0844  -0.0180   0.0861   2.7235   1.0669   2.1527   0.9649 0.5708551 1.438514 
1 1 1   29   21   41 o   2.0426   0.6548  -0.0428   0.0591  -0.0918   0.0808   0.0136   0.0867   1.7316   0.8283   2.3537   1.0143 -0.6221627 1.309515 
1 1 1   29   21   42 o   3.1100   0.6949   0.1029   0.0518   0.0481   0.0715   0.1635   0.0752   2.4678   0.9773   3.7522   0.9881 -1.284308 1.389788 
1 1 1   29   21   43 o   2.4587   0.6554   0.0405   0.0488   0.1007   0.0686  -0.0212   0.0695   3.0030   0.9874   1.9143   0.8620 1.088701 1.310728 
1 1 1   29   21   44 o   3.1102   0.6415   0.1095   0.0425   0.1225   0.0603   0.0967   0.0600   3.2820   0.8947   2.9384   0.9195 0.3435595 1.282907 
1 1 1   29   21   45 o   2.0254   0.6042   0.0136   0.0419   0.0114   0.0581   0.0161   0.0606   1.9883   0.8424   2.0624   0.8664 -0.7408619E-01 1.208412 
1 1 1   29   22    0 o   3.2623   1.4778   0.0719   0.2968   0.0719   0.2968   0.0719   0.2968   3.2623   2.0899   3.2623   2.0899 0.000000 0.000000 
1 1 1   29   22    1 o   6.6788   1.4258   0.5264   0.2076   0.5868   0.2886   0.4616   0.2990   7.0534   1.9704   6.3042   2.0615 0.7491555 2.851697 
1 1 1   29   22    2 o   10.681   0.8713   1.1920   0.1849   1.1074   0.2448   1.3044   0.2821   10.262   1.1926   11.100   1.2705 -0.8387022 1.742531 
1 1 1   29   22    3 o   9.9020   0.9108   1.0368   0.1797   0.9174   0.2475   1.1699   0.2613   9.2809   1.3331   10.523   1.2413 -1.242074 1.821563 
1 1 1   29   22    4 o   4.0210   1.2205   0.0360   0.1761   0.0208   0.2416   0.0532   0.2571   3.9062   1.6882   4.1358   1.7632 -0.2295964 2.441053 
1 1 1   29   22    5 o   11.199   0.8133   1.3163   0.1820   1.3058   0.2512   1.3279   0.2640   11.164   1.1251   11.234   1.1748 -0.7075119E-01 1.626684 
1 1 1   29   22    6 o   9.6482   0.8839   0.9943   0.1690   1.1007   0.2339   0.8782   0.2444   10.237   1.1425   9.0592   1.3491 1.177882 1.767875 
1 1 1   29   22    7 o   14.267   0.6494   2.1017   0.1852   2.0060   0.2583   2.2029   0.2656   13.929   0.9273   14.606   0.9094 -0.6767578 1.298747 
1 1 1   29   22    8 o   9.0075   1.0645   0.9106   0.1819   0.6585   0.2568   1.1644   0.2578   7.5413   1.7374   10.474   1.2305 -2.932454 2.129036 
1 1 1   29   22    9 o   10.002   0.8838   1.0655   0.1745   0.8612   0.2412   1.2900   0.2529   8.9457   1.3482   11.059   1.1432 -2.113550 1.767674 
1 1 1   29   22   10 o   11.114   0.7837   1.3056   0.1725   1.0973   0.2422   1.5201   0.2457   10.167   1.1912   12.061   1.0187 -1.893506 1.567357 
1 1 1   29   22   11 o   14.243   0.6359   2.1140   0.1787   2.1856   0.2371   2.0198   0.2721   14.569   0.8137   13.917   0.9775 0.6521215 1.271813 
1 1 1   29   22   12 o   6.6598   1.2090   0.5240   0.1626   0.5739   0.2244   0.4688   0.2359   7.0384   1.6255   6.2811   1.7902 0.7573595 2.418079 
1 1 1   29   22   13 o   10.172   0.8392   1.1265   0.1659   1.2300   0.2181   0.9845   0.2555   10.828   1.0073   9.5160   1.3425 1.311730 1.678355 
1 1 1   29   22   14 o   12.802   0.5929   1.6982   0.1516   1.7192   0.2092   1.6751   0.2198   12.900   0.8110   12.705   0.8651 0.1948643 1.185817 
1 1 1   29   22   15 o   4.2810   1.1747   0.1633   0.1441   0.1233   0.1969   0.2094   0.2114   4.0079   1.6094   4.5540   1.7116 -0.5461006 2.349410 
1 1 1   29   22   16 o   17.709   0.4244   3.1819   0.1498   3.0223   0.2014   3.3790   0.2239   17.224   0.5847   18.194   0.6154 -0.9700546 0.8488844 
1 1 1   29   22   17 o   3.1454   1.0074  -0.0599   0.1364  -0.0502   0.1873  -0.0709   0.1990   3.1338   1.4132   3.1569   1.4360 -0.2315068E-01 2.014720 
1 1 1   29   22   18 o   7.0915   0.9630   0.5712   0.1316   0.5478   0.1822   0.5967   0.1902   6.9370   1.3615   7.2459   1.3624 -0.3088555 1.926088 
1 1 1   29   22   19 o   5.3503   1.1051   0.3415   0.1268   0.3899   0.1766   0.2900   0.1820   5.7368   1.5163   4.9637   1.6080 0.7731562 2.210210 
1 1 1   29   22   20 o   5.5985   1.0557   0.3731   0.1208   0.4001   0.1676   0.3440   0.1742   5.8330   1.4428   5.3640   1.5416 0.4689822 2.111403 
1 1 1   29   22   21 o   4.0657   1.0404   0.1629   0.1155   0.2659   0.1623   0.0573   0.1644   4.7462   1.5164   3.3851   1.4250 1.361068 2.080859 
1 1 1   29   22   22 o   3.5523   1.0149   0.0988   0.1116   0.1116   0.1561   0.0855   0.1595   3.6192   1.4407   3.4854   1.4298 0.1338165 2.029770 
1 1 1   29   22   23 o   7.0455   0.8129   0.5652   0.1083   0.7170   0.1529   0.4124   0.1535   8.1777   0.9352   5.9134   1.3300 2.264281 1.625858 
1 1 1   29   22   24 o   5.6185   0.9344   0.3769   0.1034   0.3547   0.1445   0.4000   0.1479   5.4343   1.3371   5.8026   1.3058 -0.3683653 1.868898 
1 1 1   29   22   25 o   3.7106   0.9831   0.1489   0.0992   0.1761   0.1402   0.1215   0.1405   3.9056   1.4041   3.5157   1.3765 0.3899255 1.966281 
1 1 1   29   22   26 o   7.4728   0.7038   0.6235   0.1034   0.5945   0.1586   0.6449   0.1363   7.2435   1.0945   7.7021   0.8850 -0.4586182 1.407528 
1 1 1   29   22   27 o   3.9732   0.9249   0.1883   0.0919   0.2834   0.1290   0.0901   0.1311   4.7480   1.3144   3.1984   1.3015 1.549615 1.849751 
1 1 1   29   22   28 o   8.4591   0.5258   0.7629   0.0888   0.7016   0.1225   0.8309   0.1289   8.0918   0.7569   8.8265   0.7300 -0.7347736 1.051582 
1 1 1   29   22   29 o   9.4634   0.4697   0.9402   0.0884   0.9029   0.1180   0.9880   0.1335   9.2707   0.6363   9.6562   0.6912 -0.3855534 0.9394840 
1 1 1   29   22   30 o   3.3372   0.8874   0.1210   0.0806   0.1298   0.1134   0.1120   0.1145   3.4067   1.2590   3.2677   1.2508 0.1390114 1.774718 
1 1 1   29   22   31 o   3.1321   0.8432   0.0933   0.0766   0.1495   0.1070   0.0342   0.1096   3.5625   1.2320   2.7018   1.1515 0.8606195 1.686375 
1 1 1   29   22   32 o   3.3240   0.8601   0.1216   0.0761   0.1532   0.1036   0.0846   0.1121   3.5940   1.2137   3.0540   1.2191 0.5400121 1.720286 
1 1 1   29   22   33 o   5.8834   0.6592   0.3942   0.0728   0.5163   0.1033   0.2741   0.1025   6.9499   0.7433   4.8169   1.0890 2.133021 1.318480 
1 1 1   29   22   34 o   2.6957   0.8004   0.0409   0.0730   0.0527   0.1052   0.0300   0.1015   2.7860   1.1543   2.6055   1.1093 0.1804960 1.600896 
1 1 1   29   22   35 o   5.9396   0.5891   0.3851   0.0696   0.4191   0.0968   0.3488   0.1000   6.2439   0.7748   5.6353   0.8877 0.6085572 1.178247 
1 1 1   29   22   36 o   3.0417   0.8100   0.0863   0.0699   0.0336   0.0972   0.1426   0.1005   2.5909   1.0935   3.4926   1.1952 -0.9017735 1.619983 
1 1 1   29   22   37 o   2.2422   0.7157  -0.0238   0.0681  -0.0277   0.0961  -0.0199   0.0966   2.2194   1.0059   2.2649   1.0184 -0.4553127E-01 1.431410 
1 1 1   29   22   38 o   5.7400   0.5302   0.3527   0.0609   0.3577   0.0854   0.3475   0.0867   5.7875   0.7378   5.6926   0.7618 0.9495783E-01 1.060489 
1 1 1   29   22   39 o   5.2518   0.4676   0.2924   0.0488   0.3250   0.0682   0.2584   0.0697   5.5720   0.6124   4.9317   0.7068 0.6402564 0.9351881 
1 1 1   29   22   40 o   2.9967   0.6668   0.0976   0.0461   0.0622   0.0637   0.1368   0.0670   2.5433   0.9425   3.4502   0.9435 -0.9069052 1.333629 
1 1 1   29   22   41 o   1.9965   0.6115  -0.0071   0.0462  -0.0401   0.0629   0.0317   0.0682   1.7039   0.7867   2.2891   0.9365 -0.5851887 1.223081 
1 1 1   29   22   42 o   2.6239   0.6427   0.0721   0.0412   0.0705   0.0576   0.0739   0.0589   2.5999   0.9036   2.6479   0.9142 -0.4799533E-01 1.285381 
1 1 1   29   22   43 o   2.6345   0.6093   0.0712   0.0398   0.0293   0.0572   0.1105   0.0554   2.1407   0.8640   3.1283   0.8594 -0.9875946 1.218611 
1 1 1   29   23    0 o   6.6863   1.4554   0.5933   0.2402   0.5933   0.2402   0.5933   0.2402   6.6863   2.0583   6.6863   2.0583 0.000000 0.000000 
1 1 1   29   23    1 o   3.9287   1.1459   0.0376   0.1589   0.2297   0.2242  -0.1563   0.2253   4.7283   1.7654   3.1291   1.4615 1.599185 2.291899 
1 1 1   29   23    2 o   8.7983   0.8598   0.8340   0.1508   0.8967   0.2113   0.7689   0.2152   9.1673   1.1524   8.4293   1.2764 0.7380209 1.719653 
1 1 1   29   23    3 o   9.1040   0.9116   0.8935   0.1652   0.7869   0.2253   1.0176   0.2430   8.4995   1.3256   9.7085   1.2516 -1.208955 1.823163 
1 1 1   29   23    4 o   3.5645   1.1094  -0.0165   0.1562  -0.0933   0.2221   0.0587   0.2196   3.2904   1.5023   3.8386   1.6328 -0.5482171 2.218795 
1 1 1   29   23    5 o   7.0565   1.1478   0.5846   0.1589   0.5259   0.2250   0.6431   0.2246   6.6542   1.6874   7.4589   1.5564 -0.8047848 2.295611 
1 1 1   29   23    6 o   10.861   0.6672   1.2371   0.1446   1.2722   0.1994   1.1983   0.2098   11.044   0.9030   10.678   0.9825 0.3659983 1.334430 
1 1 1   29   23    7 o   8.0191   0.8882   0.6958   0.1422   0.6483   0.1958   0.7488   0.2070   7.7248   1.2671   8.3134   1.2451 -0.5886025 1.776455 
1 1 1   29   23    8 o   9.0146   0.7830   0.8657   0.1409   0.7913   0.1950   0.9469   0.2037   8.5962   1.1344   9.4330   1.0796 -0.8368349 1.566060 
1 1 1   29   23    9 o   8.1209   0.8440   0.7148   0.1365   0.7629   0.1896   0.6631   0.1966   8.4398   1.1234   7.8020   1.2598 0.6377802 1.687907 
1 1 1   29   23   10 o   7.0384   0.9833   0.5584   0.1357   0.4663   0.1884   0.6577   0.1956   6.3151   1.5097   7.7618   1.2603 -1.446627 1.966641 
1 1 1   29   23   11 o   11.897   0.5890   1.4588   0.1392   1.3530   0.1842   1.5997   0.2125   11.413   0.8069   12.380   0.8583 -0.9670248 1.178034 
1 1 1   29   23   12 o   4.6576   1.1488   0.2446   0.1320   0.2634   0.1838   0.2246   0.1896   4.7837   1.6165   4.5316   1.6327 0.2520833 2.297566 
1 1 1   29   23   13 o   4.8072   1.1668   0.2673   0.1359   0.2861   0.1890   0.2472   0.1956   4.9358   1.6391   4.6787   1.6610 0.2571120 2.333589 
1 1 1   29   23   14 o   4.0867   1.1115   0.1491   0.1345   0.2443   0.1841   0.0401   0.1969   4.6278   1.6144   3.5456   1.5281 1.082260 2.222936 
1 1 1   29   23   15 o   4.0396   1.1100   0.1542   0.1286   0.1349   0.1768   0.1760   0.1873   3.8963   1.5388   4.1829   1.6002 -0.2865889 2.220027 
1 1 1   29   23   16 o   6.4303   0.9901   0.4839   0.1237   0.4620   0.1742   0.5061   0.1758   6.2658   1.4220   6.5947   1.3780 -0.3289108 1.980165 
1 1 1   29   23   17 o   10.897   0.5681   1.2560   0.1224   1.4332   0.1707   1.0685   0.1756   11.741   0.7268   10.053   0.8734 1.688057 1.136273 
1 1 1   29   23   18 o   3.7206   1.0498   0.1217   0.1176   0.1018   0.1603   0.1448   0.1729   3.5636   1.4435   3.8777   1.5248 -0.3140540 2.099675 
1 1 1   29   23   19 o   4.0980   1.0718   0.1855   0.1167   0.1549   0.1587   0.2215   0.1722   3.8579   1.4738   4.3381   1.5565 -0.4802098 2.143575 
1 1 1   29   23   20 o   6.1911   0.8859   0.4496   0.1059   0.4283   0.1473   0.4724   0.1524   6.0281   1.2622   6.3541   1.2433 -0.3260260 1.771708 
1 1 1   29   23   21 o   2.9675   0.9110   0.0109   0.1036   0.0870   0.1466  -0.0648   0.1463   3.3276   1.3690   2.6075   1.2024 0.7200902 1.822082 
1 1 1   29   23   22 o   4.8988   0.9709   0.3012   0.0991   0.3227   0.1395   0.2793   0.1409   5.0913   1.3487   4.7063   1.3970 0.3850346 1.941759 
1 1 1   29   23   23 o   3.0947   0.9155   0.0617   0.0969   0.1157   0.1370   0.0075   0.1371   3.3977   1.3505   2.7917   1.2364 0.6059825 1.830987 
1 1 1   29   23   24 o   6.9483   0.6714   0.5391   0.0921   0.4487   0.1297   0.6314   0.1310   6.2948   1.0300   7.6019   0.8614 -1.307112 1.342714 
1 1 1   29   23   25 o   3.5142   0.9502   0.1146   0.0963   0.2260   0.1493   0.0355   0.1259   4.1902   1.4549   2.8382   1.2226 1.352007 1.900345 
1 1 1   29   23   26 o   3.0978   0.8897   0.0827   0.0862   0.0726   0.1232   0.0924   0.1206   3.0403   1.2537   3.1552   1.2627 -0.1148403 1.779356 
1 1 1   29   23   27 o   3.1174   0.8638   0.0892   0.0797   0.0488   0.1109   0.1324   0.1147   2.8035   1.1749   3.4313   1.2665 -0.6278412 1.727529 
1 1 1   29   23   28 o   3.9363   0.8951   0.1892   0.0798   0.1717   0.1085   0.2097   0.1178   3.7676   1.2420   4.1051   1.2894 -0.3375258 1.790251 
1 1 1   29   23   29 o   2.8359   0.8292   0.0567   0.0765   0.0572   0.1070   0.0562   0.1095   2.8301   1.1679   2.8417   1.1775 -0.1158142E-01 1.658465 
1 1 1   29   23   30 o   2.7382   0.8114   0.0360   0.0767  -0.0127   0.1069   0.0875   0.1100   2.4133   1.0787   3.0631   1.2125 -0.6498253 1.622838 
1 1 1   29   23   31 o   2.5714   0.7781   0.0130   0.0743   0.0716   0.1033  -0.0500   0.1070   2.9056   1.1662   2.2373   1.0304 0.6683204 1.556144 
1 1 1   29   23   32 o   5.8393   0.5798   0.3701   0.0670   0.3083   0.0934   0.4355   0.0962   5.3013   0.8811   6.3773   0.7540 -1.075986 1.159628 
1 1 1   29   23   33 o   2.7551   0.7535   0.0332   0.0695   0.1438   0.0967  -0.0850   0.1000   3.5008   1.1724   2.0094   0.9469 1.491446 1.507034 
1 1 1   29   23   34 o   2.7111   0.7645   0.0601   0.0625   0.0516   0.0890   0.0684   0.0879   2.6474   1.0741   2.7747   1.0882 -0.1272902 1.528992 
1 1 1   29   23   35 o   3.1848   0.7507   0.1144   0.0563   0.0992   0.0783   0.1305   0.0809   3.0133   1.0529   3.3563   1.0704 -0.3430271 1.501465 
1 1 1   29   23   36 o   5.4338   0.5018   0.3162   0.0537   0.2550   0.0758   0.3779   0.0761   4.8692   0.7779   5.9984   0.6341 -1.129184 1.003561 
1 1 1   29   23   37 o   5.1926   0.5110   0.2870   0.0526   0.2856   0.0699   0.2888   0.0799   5.1998   0.6719   5.1853   0.7702 0.1452017E-01 1.022099 
1 1 1   29   23   38 o   2.9561   0.6875   0.0930   0.0488   0.0562   0.0674   0.1338   0.0709   2.5084   0.9595   3.4038   0.9848 -0.8953412 1.374979 
1 1 1   29   23   39 o   2.2995   0.6601   0.0333   0.0477   0.0472   0.0676   0.0195   0.0673   2.4235   0.9533   2.1756   0.9134 0.2478619 1.320239 
1 1 1   29   23   40 o   2.4390   0.6507   0.0489   0.0458   0.0842   0.0628   0.0089   0.0669   2.7909   0.9451   2.0870   0.8948 0.7038479 1.301461 
1 1 1   29   24    0 o   2.8443   1.2287   0.1022   0.1835   0.1022   0.1835   0.1022   0.1835   2.8443   1.7377   2.8443   1.7377 0.000000 0.000000 
1 1 1   29   24    1 o   7.9127   0.7802   0.6779   0.1227   0.5997   0.1739   0.7554   0.1732   7.4194   1.1720   8.4059   1.0300 -0.9865546 1.560322 
1 1 1   29   24    2 o   6.6483   0.9559   0.5071   0.1246   0.4164   0.1785   0.5934   0.1741   5.9215   1.5040   7.3752   1.1801 -1.453691 1.911711 
1 1 1   29   24    3 o   9.9404   0.6447   1.0428   0.1279   1.0297   0.1859   1.0546   0.1764   9.8634   0.9422   10.017   0.8802 -0.1539364 1.289428 
1 1 1   29   24    4 o   6.3118   1.0334   0.4685   0.1289   0.3746   0.1791   0.5692   0.1856   5.5872   1.5497   7.0364   1.3674 -1.449279 2.066739 
1 1 1   29   24    5 o   6.1871   0.9555   0.4477   0.1274   0.1669   0.1782   0.7412   0.1822   4.0950   1.5624   8.2793   1.1004 -4.184246 1.911052 
1 1 1   29   24    6 o   11.494   0.5816   1.3807   0.1336   1.4177   0.1936   1.3471   0.1845   11.635   0.8320   11.353   0.8127 0.2815886 1.163122 
1 1 1   29   24    7 o   11.972   0.5428   1.4924   0.1299   1.4213   0.1831   1.5644   0.1842   11.674   0.7843   12.269   0.7507 -0.5947361 1.085679 
1 1 1   29   24    8 o   3.5282   1.0614   0.0567   0.1310   0.0844   0.1929   0.0329   0.1783   3.6965   1.5492   3.3600   1.4513 0.3364871 2.122815 
1 1 1   29   24    9 o   7.9850   0.7901   0.6961   0.1254   0.7964   0.1800   0.6017   0.1746   8.5835   1.0488   7.3865   1.1821 1.196926 1.580255 
1 1 1   29   24   10 o   7.6126   0.8003   0.6502   0.1164   0.7631   0.1616   0.5285   0.1677   8.4457   0.9566   6.7794   1.2834 1.666303 1.600667 
1 1 1   29   24   11 o   3.6524   1.0389   0.1008   0.1204   0.1801   0.1673   0.0157   0.1734   4.0851   1.5252   3.2196   1.4109 0.8655081 2.077734 
1 1 1   29   24   12 o   4.9338   1.0158   0.2939   0.1085   0.2253   0.1524   0.3645   0.1546   4.3644   1.4716   5.5032   1.4005 -1.138827 2.031503 
1 1 1   29   24   13 o   4.6932   1.0049   0.2649   0.1082   0.3660   0.1519   0.1610   0.1540   5.5062   1.3808   3.8802   1.4604 1.626028 2.009806 
1 1 1   29   24   14 o   10.063   0.5421   1.0703   0.1086   1.0959   0.1478   1.0404   0.1601   10.223   0.7227   9.9035   0.8082 0.3195276 1.084206 
1 1 1   29   24   15 o   4.7846   1.0026   0.2835   0.1027   0.2749   0.1428   0.2927   0.1478   4.7166   1.4076   4.8526   1.4282 -0.1359529 2.005236 
1 1 1   29   24   16 o   3.5772   0.9689   0.1229   0.1010   0.0481   0.1408   0.2022   0.1449   3.0641   1.3055   4.0904   1.4319 -1.026362 1.937746 
1 1 1   29   24   17 o   4.5564   0.9666   0.2604   0.0965   0.3056   0.1351   0.2132   0.1380   4.9610   1.3327   4.1518   1.4004 0.8092761 1.933226 
1 1 1   29   24   18 o   3.2709   0.9305   0.0943   0.0952   0.1406   0.1335   0.0463   0.1359   3.5606   1.3541   2.9813   1.2767 0.5792780 1.861063 
1 1 1   29   24   19 o   8.6574   0.5296   0.8018   0.0917   0.7946   0.1278   0.8094   0.1316   8.6235   0.7411   8.6913   0.7569 -0.6775093E-01 1.059296 
1 1 1   29   24   20 o   3.1279   0.9186   0.0761   0.0951   0.0933   0.1318   0.0575   0.1372   3.2178   1.3068   3.0381   1.2914 0.1796601 1.837169 
1 1 1   29   24   21 o   2.7508   0.8557   0.0121   0.0917   0.0393   0.1282  -0.0163   0.1312   2.8764   1.2363   2.6251   1.1834 0.2513180 1.711360 
1 1 1   29   24   22 o   2.8518   0.8590   0.0281   0.0901   0.1010   0.1248  -0.0513   0.1302   3.2351   1.2880   2.4684   1.1368 0.7666826 1.717901 
1 1 1   29   24   23 o   8.1363   0.5190   0.7051   0.0843   0.6816   0.1156   0.7319   0.1233   7.9995   0.7224   8.2731   0.7454 -0.2736688 1.037956 
1 1 1   29   24   24 o   3.6326   0.9078   0.1512   0.0882   0.0646   0.1309   0.2233   0.1194   3.0383   1.2748   4.2270   1.2926 -1.188615 1.815520 
1 1 1   29   24   25 o   4.4104   0.8619   0.2345   0.0806   0.1670   0.1094   0.3147   0.1192   3.7234   1.2471   5.0974   1.1901 -1.374046 1.723869 
1 1 1   29   24   26 o   3.2611   0.9088   0.1057   0.0868   0.1023   0.1173   0.1099   0.1289   3.2078   1.2574   3.3143   1.3124 -0.1064291 1.817546 
1 1 1   29   24   27 o   2.8135   0.8532   0.0352   0.0854   0.0196   0.1135   0.0556   0.1295   2.6494   1.1512   2.9775   1.2597 -0.3281164 1.706489 
1 1 1   29   24   28 o   5.0846   0.7924   0.3071   0.0784   0.3101   0.1136   0.3044   0.1082   5.0928   1.1438   5.0765   1.0971 0.1629162E-01 1.584851 
1 1 1   29   24   29 o   2.9663   0.8048   0.0720   0.0733   0.1446   0.0996  -0.0140   0.1084   3.5104   1.1897   2.4221   1.0843 1.088276 1.609692 
1 1 1   29   24   30 o   2.7393   0.7880   0.0494   0.0698   0.0039   0.0992   0.0940   0.0983   2.4262   1.0651   3.0523   1.1618 -0.6261404 1.576098 
1 1 1   29   24   31 o   4.5735   0.7352   0.2446   0.0657   0.2448   0.0909   0.2443   0.0951   4.5896   1.0170   4.5575   1.0619 0.3205347E-01 1.470374 
1 1 1   29   24   32 o   4.6075   0.6281   0.2388   0.0557   0.2533   0.0798   0.2250   0.0779   4.7560   0.8710   4.4589   0.9051 0.2971153 1.256108 
1 1 1   29   24   33 o   2.0469   0.6545  -0.0290   0.0580  -0.0633   0.0858  -0.0000   0.0788   1.9192   0.8984   2.1746   0.9520 -0.2553425 1.308930 
1 1 1   29   24   34 o   5.3136   0.4552   0.2996   0.0471   0.2214   0.0657   0.3824   0.0676   4.5599   0.7202   6.0672   0.5569 -1.507271 0.9103528 
1 1 1   29   24   35 o   2.2864   0.6564   0.0172   0.0503  -0.0348   0.0693   0.0750   0.0731   1.8325   0.8377   2.7403   1.0109 -0.9077227 1.312842 
1 1 1   29   24   36 o   2.4113   0.6803   0.0434   0.0488   0.0411   0.0639   0.0466   0.0758   2.3290   0.9232   2.4935   0.9995 -0.1645298 1.360633 
1 1 1   29   24   37 o   1.9840   0.6036   0.0035   0.0438   0.0197   0.0613  -0.0134   0.0626   2.1030   0.8768   1.8650   0.8298 0.2380348 1.207161 
1 1 1   29   24   38 o   1.9199   0.5883  -0.0141   0.0445  -0.0624   0.0629   0.0342   0.0629   1.5862   0.7486   2.2537   0.9078 -0.6674922 1.176604 
1 1 1   29   25    0 o   7.8730   0.6649   0.6707   0.1445   0.6707   0.1445   0.6707   0.1445   7.8730   0.9403   7.8730   0.9403 0.000000 0.000000 
1 1 1   29   25    1 o   7.9770   0.6548   0.6861   0.1043   0.7273   0.1522   0.6497   0.1433   8.2009   0.9280   7.7532   0.9240 0.4476976 1.309556 
1 1 1   29   25    2 o   3.2673   0.9619   0.0709   0.1047   0.0482   0.1497   0.0926   0.1464   3.1540   1.3451   3.3805   1.3755 -0.2265604 1.923842 
1 1 1   29   25    3 o   6.0441   0.8596   0.4287   0.1017   0.5441   0.1438   0.3135   0.1437   7.0313   1.0228   5.0570   1.3819 1.974255 1.719235 
1 1 1   29   25    4 o   3.4120   0.9801   0.0973   0.1048   0.1042   0.1477   0.0903   0.1486   3.4509   1.3906   3.3732   1.3816 0.7777214E-01 1.960263 
1 1 1   29   25    5 o   2.7873   0.8866  -0.0243   0.1042  -0.0428   0.1458  -0.0051   0.1488   2.6948   1.2266   2.8797   1.2804 -0.1849349 1.773118 
1 1 1   29   25    6 f   11.440   0.4543   1.3625   0.1038   1.3441   0.1428   1.3831   0.1511   11.368   0.6282   11.512   0.6564 -0.1430740 0.9085501 
1 1 1   29   25    7 o   4.6529   0.9918   0.2670   0.1045   0.1747   0.1467   0.3620   0.1488   3.8937   1.4328   5.4121   1.3719 -1.518393 1.983680 
1 1 1   29   25    8 o   2.8118   0.8954  -0.0210   0.1068  -0.0528   0.1571   0.0063   0.1456   2.7368   1.2554   2.8868   1.2770 -0.1500959 1.790729 
1 1 1   29   25    9 o   3.4263   0.9714   0.1105   0.1015   0.0946   0.1448   0.1258   0.1422   3.3351   1.3645   3.5176   1.3829 -0.1825345 1.942766 
1 1 1   29   25   10 o   5.0440   0.9868   0.3300   0.1074   0.2300   0.1583   0.4154   0.1462   4.2543   1.4959   5.8336   1.2875 -1.579252 1.973653 
1 1 1   29   25   11 o   9.2494   0.5964   0.9307   0.1096   0.9531   0.1482   0.9037   0.1628   9.4197   0.7865   9.0790   0.8967 0.3407106 1.192769 
1 1 1   29   25   12 o   8.3180   0.6305   0.7659   0.1039   0.6801   0.1505   0.8438   0.1435   7.8066   0.9642   8.8293   0.8126 -1.022711 1.260923 
1 1 1   29   25   13 o   4.9987   0.9462   0.3182   0.0970   0.2845   0.1409   0.3486   0.1339   4.6936   1.3980   5.3038   1.2756 -0.6102085 1.892458 
1 1 1   29   25   14 o   4.7543   0.9219   0.2837   0.0904   0.2624   0.1264   0.3060   0.1294   4.5616   1.3140   4.9470   1.2935 -0.3853993 1.843893 
1 1 1   29   25   15 o   3.6639   0.9532   0.1529   0.0921   0.1162   0.1229   0.2001   0.1392   3.3322   1.2911   3.9957   1.4027 -0.6635745 1.906465 
1 1 1   29   25   16 o   7.6393   0.5591   0.6289   0.0854   0.6194   0.1190   0.6389   0.1226   7.5844   0.7847   7.6942   0.7965 -0.1098208 1.118114 
1 1 1   29   25   17 o   7.2993   0.5750   0.5764   0.0839   0.5654   0.1164   0.5882   0.1211   7.2329   0.8044   7.3657   0.8218 -0.1328888 1.149928 
1 1 1   29   25   18 o   3.3800   0.8832   0.1205   0.0824   0.1811   0.1160   0.0586   0.1171   3.8481   1.2839   2.9119   1.2130 0.9362726 1.766351 
1 1 1   29   25   19 o   6.6380   0.5965   0.4794   0.0786   0.4109   0.1092   0.5531   0.1132   6.1127   0.8936   7.1633   0.7905 -1.050630 1.193036 
1 1 1   29   25   20 o   3.8882   0.8758   0.1846   0.0768   0.1927   0.1073   0.1761   0.1099   3.9694   1.2273   3.8071   1.2497 0.1623011 1.751551 
1 1 1   29   25   21 o   2.7464   0.8205   0.0354   0.0788  -0.0033   0.1099   0.0764   0.1130   2.4923   1.1050   3.0006   1.2132 -0.5082960 1.640989 
1 1 1   29   25   22 o   3.2478   0.8641   0.1122   0.0764   0.1023   0.1066   0.1227   0.1095   3.1586   1.2076   3.3371   1.2364 -0.1784935 1.728290 
1 1 1   29   25   23 o   3.0085   0.8426   0.0747   0.0782   0.0184   0.1115   0.1291   0.1097   2.6260   1.1411   3.3909   1.2399 -0.7649047 1.685116 
1 1 1   29   25   24 f   3.1419   0.8633   0.0980   0.0779   0.1041   0.1075   0.0914   0.1128   3.1770   1.2133   3.1067   1.2285 0.7028246E-01 1.726683 
1 1 1   29   25   25 o   3.9748   0.8376   0.1885   0.0742   0.1276   0.1028   0.2548   0.1073   3.3595   1.2028   4.5900   1.1661 -1.230501 1.675278 
1 1 1   29   25   26 o   2.3126   0.7372  -0.0309   0.0743   0.0157   0.0987  -0.0919   0.1129   2.4910   1.0779   2.1342   1.0060 0.3568041 1.474392 
1 1 1   29   25   27 o   5.4442   0.6525   0.3294   0.0688   0.2737   0.0939   0.3939   0.1011   4.8719   0.9984   6.0165   0.8403 -1.144614 1.304970 
1 1 1   29   25   28 o   2.2608   0.7056  -0.0111   0.0634  -0.0449   0.0875   0.0262   0.0920   2.0297   0.9335   2.4918   1.0583 -0.4621406 1.411159 
1 1 1   29   25   29 o   2.1944   0.6938  -0.0171   0.0624  -0.0326   0.0853   0.0006   0.0913   2.0650   0.9396   2.3238   1.0211 -0.2587800 1.387618 
1 1 1   29   25   30 o   3.0241   0.7586   0.0990   0.0577   0.1098   0.0796   0.0871   0.0839   3.1294   1.0635   2.9187   1.0820 0.2106917 1.517127 
1 1 1   29   25   31 o   2.7280   0.7186   0.0672   0.0555   0.1106   0.0765   0.0191   0.0805   3.1316   1.0431   2.3244   0.9886 0.8071482 1.437115 
1 1 1   29   25   32 o   2.0055   0.6402  -0.0255   0.0550  -0.0097   0.0747  -0.0441   0.0812   2.0597   0.9123   1.9512   0.8983 0.1084398 1.280361 
1 1 1   29   25   33 o   1.9682   0.6273  -0.0221   0.0520  -0.0235   0.0707  -0.0205   0.0766   1.9186   0.8666   2.0178   0.9072 -0.9921300E-01 1.254575 
1 1 1   29   25   34 o   5.1173   0.4119   0.2741   0.0418   0.3183   0.0594   0.2308   0.0587   5.5434   0.5355   4.6912   0.6259 0.8521347 0.8237195 
1 1 1   29   25   35 o   2.2784   0.6248   0.0343   0.0437   0.0738   0.0600  -0.0101   0.0637   2.6520   0.9221   1.9048   0.8433 0.7472390 1.249595 
1 1 1   29   26    0 o   7.3154   0.6219   0.5826   0.1256   0.5826   0.1256   0.5826   0.1256   7.3154   0.8795   7.3154   0.8795 0.000000 0.000000 
1 1 1   29   26    1 o   3.5180   0.9303   0.1392   0.0887   0.1179   0.1247   0.1611   0.1262   3.3516   1.2998   3.6843   1.3314 -0.3327887 1.860676 
1 1 1   29   26    2 o   2.9868   0.9009   0.0510   0.0946   0.0626   0.1409   0.0415   0.1276   3.0895   1.3109   2.8840   1.2361 0.2055266 1.801763 
1 1 1   29   26    3 o   8.3703   0.5273   0.7492   0.0883   0.7506   0.1251   0.7479   0.1245   8.3768   0.7470   8.3639   0.7445 0.1296139E-01 1.054669 
1 1 1   29   26    4 o   6.4930   0.6740   0.4700   0.0872   0.4242   0.1230   0.5163   0.1235   6.1400   1.0016   6.8461   0.9023 -0.7061338 1.348097 
1 1 1   29   26    5 o   3.5671   0.9398   0.1375   0.0917   0.0821   0.1243   0.2037   0.1359   3.1065   1.2665   4.0277   1.3888 -0.9212024 1.879572 
1 1 1   29   26    6 o   10.592   0.4247   1.1701   0.0898   1.2770   0.1299   1.0722   0.1243   11.065   0.5868   10.119   0.6143 0.9461050 0.8494968 
1 1 1   29   26    7 o   5.2049   0.8606   0.3306   0.0882   0.2936   0.1241   0.3684   0.1255   4.8650   1.2643   5.5448   1.1680 -0.6798129 1.721222 
1 1 1   29   26    8 f   5.8118   0.7792   0.3922   0.0883   0.4767   0.1286   0.3169   0.1213   6.5201   0.9865   5.1035   1.2063 1.416586 1.558339 
1 1 1   29   26    9 o   4.0144   0.8942   0.1953   0.0855   0.2794   0.1201   0.1086   0.1219   4.7549   1.2470   3.2739   1.2820 1.481051 1.788446 
1 1 1   29   26   10 o   4.6852   0.8867   0.2727   0.0849   0.2871   0.1169   0.2566   0.1236   4.8488   1.2081   4.5216   1.2982 0.3272491 1.773352 
1 1 1   29   26   11 o   4.3246   0.8800   0.2339   0.0899   0.3485   0.1224   0.0995   0.1325   5.3876   1.1686   3.2617   1.3160 2.125874 1.759994 
1 1 1   29   26   12 o   2.1849   0.7323  -0.1164   0.0868  -0.0516   0.1243  -0.1780   0.1213   2.4105   1.1104   1.9592   0.9551 0.4512823 1.464600 
1 1 1   29   26   13 o   3.5687   0.8982   0.1446   0.0833   0.0888   0.1175   0.2007   0.1180   3.1141   1.2464   4.0233   1.2937 -0.9091444 1.796410 
1 1 1   29   26   14 o   4.2760   0.8651   0.2229   0.0831   0.3198   0.1179   0.1272   0.1171   5.1549   1.1701   3.3971   1.2745 1.757797 1.730205 
1 1 1   29   26   15 o   3.8085   0.9094   0.1758   0.0829   0.1478   0.1168   0.2042   0.1177   3.5618   1.2814   4.0553   1.2908 -0.4935482 1.818878 
1 1 1   29   26   16 o   4.0228   0.8963   0.1993   0.0810   0.2242   0.1150   0.1749   0.1140   4.2520   1.2623   3.7936   1.2727 0.4584792 1.792536 
1 1 1   29   26   17 o   3.5048   0.8990   0.1411   0.0823   0.1113   0.1213   0.1666   0.1121   3.2901   1.2807   3.7194   1.2621 -0.4293303 1.798071 
1 1 1   29   26   18 o   4.4748   0.8175   0.2422   0.0757   0.3135   0.1078   0.1730   0.1062   5.1678   1.0784   3.7817   1.2288 1.386170 1.634951 
1 1 1   29   26   19 o   3.7699   0.8673   0.1667   0.0788   0.0981   0.1103   0.2382   0.1125   3.1427   1.2219   4.3971   1.2313 -1.254428 1.734697 
1 1 1   29   26   20 o   4.8244   0.7635   0.2748   0.0744   0.3569   0.1052   0.1924   0.1053   5.6780   0.9265   3.9708   1.2139 1.707209 1.527011 
1 1 1   29   26   21 o   2.4744   0.7686   0.0026   0.0736  -0.0176   0.1025   0.0242   0.1057   2.3418   1.0512   2.6070   1.1216 -0.2651279 1.537198 
1 1 1   29   26   22 o   3.0562   0.8353   0.0912   0.0724   0.0807   0.0988   0.1034   0.1064   2.9460   1.1543   3.1664   1.2077 -0.2204568 1.670629 
1 1 1   29   26   23 o   3.1863   0.7980   0.1106   0.0644   0.0835   0.0895   0.1396   0.0927   2.9160   1.1089   3.4566   1.1477 -0.5405824 1.595903 
1 1 1   29   26   24 o   2.8276   0.7567   0.0735   0.0609   0.1118   0.0844   0.0319   0.0880   3.1618   1.0940   2.4933   1.0457 0.6685202 1.513401 
1 1 1   29   26   25 o   2.5712   0.7321   0.0436   0.0598   0.0823   0.0828   0.0012   0.0866   2.8676   1.0722   2.2749   0.9971 0.5926392 1.464203 
1 1 1   29   26   26 o   2.2704   0.6881   0.0115   0.0562  -0.0078   0.0786   0.0318   0.0805   2.1218   0.9384   2.4191   1.0066 -0.2972760 1.376129 
1 1 1   29   26   27 o   3.2686   0.6747   0.1132   0.0527   0.0353   0.0729   0.1990   0.0765   2.3690   0.9683   4.1682   0.9397 -1.799219 1.349314 
1 1 1   29   26   28 o   5.8831   0.3874   0.3594   0.0455   0.3766   0.0641   0.3419   0.0647   6.0314   0.5311   5.7348   0.5642 0.2965608 0.7748669 
1 1 1   29   26   29 o   3.5189   0.6396   0.1413   0.0454   0.1258   0.0640   0.1571   0.0645   3.3164   0.9285   3.7213   0.8799 -0.4049392 1.279192 
1 1 1   29   26   30 o   3.9661   0.5783   0.1752   0.0444   0.1631   0.0616   0.1881   0.0639   3.8148   0.8306   4.1175   0.8049 -0.3026443 1.156573 
1 1 1   29   26   31 o   2.0588   0.6179   0.0118   0.0445   0.0004   0.0639   0.0225   0.0619   1.9818   0.8624   2.1358   0.8853 -0.1540728 1.235895 
1 1 1   29   26   32 o   2.2694   0.6187   0.0388   0.0410   0.0655   0.0583   0.0127   0.0577   2.5436   0.9065   1.9951   0.8424 0.5484294 1.237450 
1 1 1   29   27    0 o   1.7535   0.8317  -0.0158   0.1117  -0.0158   0.1117  -0.0158   0.1117   1.7535   1.1762   1.7535   1.1762 0.000000 0.000000 
1 1 1   29   27    1 o   8.4758   0.4459   0.7547   0.0754   0.8208   0.1071   0.6898   0.1061   8.8602   0.6044   8.0913   0.6558 0.7688446 0.8918250 
1 1 1   29   27    2 o   6.3791   0.6248   0.4515   0.0761   0.3490   0.1058   0.5615   0.1095   5.5188   0.9945   7.2394   0.7566 -1.720531 1.249598 
1 1 1   29   27    3 o   2.7524   0.8323   0.0314   0.0812   0.0634   0.1213   0.0054   0.1093   2.9702   1.2356   2.5346   1.1155 0.4356153 1.664627 
1 1 1   29   27    4 o   3.7679   0.8711   0.1716   0.0755   0.1655   0.1064   0.1778   0.1073   3.7101   1.2298   3.8257   1.2341 -0.1156485 1.742175 
1 1 1   29   27    5 o   4.0418   0.8687   0.2003   0.0764   0.2039   0.1086   0.1968   0.1076   4.0755   1.2299   4.0080   1.2270 0.6748867E-01 1.737316 
1 1 1   29   27    6 o   2.5504   0.7930  -0.0134   0.0826   0.0618   0.1132  -0.0992   0.1209   2.9052   1.2002   2.1957   1.0368 0.7095339 1.586006 
1 1 1   29   27    7 o   5.7488   0.6838   0.3735   0.0765   0.4112   0.1079   0.3355   0.1084   6.1223   0.8815   5.3753   1.0455 0.7470527 1.367583 
1 1 1   29   27    8 o   3.4501   0.8300   0.1206   0.0801  -0.0081   0.1172   0.2334   0.1098   2.5376   1.1320   4.3625   1.2142 -1.824897 1.660033 
1 1 1   29   27    9 o   2.2720   0.7366  -0.0523   0.0772   0.0000   0.1078  -0.1074   0.1107   2.4903   1.1005   2.0537   0.9794 0.4365740 1.473183 
1 1 1   29   27   10 f   2.6880   0.8016   0.0336   0.0749  -0.0032   0.1050   0.0719   0.1070   2.4446   1.0825   2.9314   1.1826 -0.4867604 1.603210 
1 1 1   29   27   11 o   5.5157   0.7321   0.3388   0.0781   0.2473   0.1023   0.4666   0.1209   4.5429   1.1294   6.4885   0.9318 -1.945545 1.464124 
1 1 1   29   27   12 o   2.3164   0.7481  -0.0450   0.0786  -0.0065   0.1112  -0.0836   0.1113   2.4874   1.1062   2.1454   1.0076 0.3420496 1.496249 
1 1 1   29   27   13 o   2.4488   0.7755  -0.0141   0.0784  -0.0067   0.1145  -0.0206   0.1074   2.5190   1.1215   2.3785   1.0715 0.1404748 1.551088 
1 1 1   29   27   14 o   2.8077   0.8314   0.0494   0.0785   0.0468   0.1110   0.0519   0.1109   2.7916   1.1729   2.8237   1.1786 -0.3206778E-01 1.662770 
1 1 1   29   27   15 o   3.1250   0.8764   0.0909   0.0822   0.0690   0.1169   0.1123   0.1155   2.9766   1.2231   3.2735   1.2555 -0.2968776 1.752770 
1 1 1   29   27   16 o   5.5545   0.6988   0.3528   0.0749   0.4168   0.1056   0.2879   0.1063   6.1811   0.8541   4.9279   1.1062 1.253196 1.397566 
1 1 1   29   27   17 o   2.3949   0.7597  -0.0220   0.0765   0.0176   0.1077  -0.0625   0.1087   2.5867   1.1226   2.2030   1.0237 0.3837056 1.519303 
1 1 1   29   27   18 o   2.3953   0.7612  -0.0225   0.0770   0.0121   0.1077  -0.0589   0.1103   2.5552   1.1158   2.2355   1.0358 0.3196743 1.522450 
1 1 1   29   27   19 o   2.7664   0.7819   0.0570   0.0676   0.0999   0.0941   0.0112   0.0972   3.0841   1.1454   2.4486   1.0648 0.6355271 1.563888 
1 1 1   29   27   20 o   4.3995   0.7160   0.2254   0.0618   0.2044   0.0871   0.2467   0.0878   4.1694   1.0460   4.6296   0.9782 -0.4602437 1.432095 
1 1 1   29   27   21 o   2.7865   0.7488   0.0744   0.0577   0.0735   0.0835   0.0753   0.0798   2.7893   1.0677   2.7838   1.0501 0.5516291E-02 1.497626 
1 1 1   29   27   22 o   2.6851   0.7226   0.0672   0.0539   0.0790   0.0749   0.0545   0.0777   2.7912   1.0242   2.5790   1.0197 0.2122254 1.445265 
1 1 1   29   27   23 o   2.4472   0.6852   0.0412   0.0517   0.0766   0.0723   0.0042   0.0739   2.7525   1.0068   2.1419   0.9297 0.6105764 1.370414 
1 1 1   29   27   24 o   2.2930   0.6698   0.0289   0.0500   0.0344   0.0697   0.0231   0.0718   2.3285   0.9487   2.2576   0.9457 0.7087374E-01 1.339563 
1 1 1   29   27   25 o   2.8862   0.6900   0.0911   0.0474   0.0950   0.0666   0.0871   0.0674   2.9309   0.9732   2.8416   0.9784 0.8923864E-01 1.379991 
1 1 1   29   27   26 o   2.5377   0.6593   0.0568   0.0461   0.0953   0.0655   0.0188   0.0651   2.9324   0.9646   2.1431   0.8990 0.7893167 1.318599 
1 1 1   29   27   27 o   2.2283   0.6400   0.0269   0.0460  -0.0030   0.0662   0.0548   0.0639   1.9902   0.8719   2.4663   0.9371 -0.4760762 1.280022 
1 1 1   29   27   28 f   2.1907   0.6193   0.0288   0.0422   0.0027   0.0589   0.0561   0.0603   1.9293   0.8337   2.4521   0.9159 -0.5228245 1.238506 
1 1 1   29   27   29 o   1.9826   0.5986  -0.0035   0.0432   0.0401   0.0652  -0.0377   0.0577   2.3334   0.9304   1.6319   0.7535 0.7014906 1.197236 
1 1 1   29   28    0 o   2.6394   0.9910   0.1162   0.0986   0.1162   0.0986   0.1162   0.0986   2.6394   1.4015   2.6394   1.4015 0.000000 0.000000 
1 1 1   29   28    1 o   2.3494   0.7426  -0.0166   0.0722   0.0101   0.1004  -0.0451   0.1039   2.4743   1.0791   2.2246   1.0205 0.2496719 1.485237 
1 1 1   29   28    2 o   2.6773   0.7868   0.0378   0.0711  -0.0055   0.0996   0.0827   0.1015   2.3770   1.0532   2.9777   1.1691 -0.6007307 1.573556 
1 1 1   29   28    3 o   2.2457   0.7233  -0.0386   0.0723  -0.0715   0.1027  -0.0063   0.1019   2.0951   0.9811   2.3962   1.0630 -0.3011057 1.446540 
1 1 1   29   28    4 o   3.4266   0.8243   0.1106   0.0749   0.2343   0.1137   0.0158   0.0996   4.3533   1.2438   2.4998   1.0822 1.853531 1.648672 
1 1 1   29   28    5 o   2.3718   0.7489  -0.0126   0.0726  -0.0184   0.1016  -0.0065   0.1039   2.3276   1.0455   2.4160   1.0725 -0.8841705E-01 1.497805 
1 1 1   29   28    6 o   2.8595   0.8189   0.0599   0.0738   0.0250   0.1005   0.1007   0.1086   2.5651   1.0983   3.1539   1.2151 -0.5887709 1.637886 
1 1 1   29   28    7 o   2.3911   0.7614  -0.0213   0.0770  -0.0086   0.1033  -0.0373   0.1155   2.3976   1.0662   2.3847   1.0872 0.1289797E-01 1.522735 
1 1 1   29   28    8 o   3.3591   0.8478   0.1188   0.0769   0.0441   0.1096   0.1915   0.1080   2.7631   1.1633   3.9551   1.2336 -1.191994 1.695562 
1 1 1   29   28    9 f   4.1301   0.7978   0.2038   0.0728   0.2974   0.1031   0.1110   0.1027   5.0448   1.0561   3.2154   1.1961 1.829357 1.595591 
1 1 1   29   28   10 o   2.3171   0.7434  -0.0358   0.0760  -0.0800   0.1098   0.0047   0.1052   2.1432   1.0056   2.4909   1.0952 -0.3477404 1.486816 
1 1 1   29   28   11 o   2.6939   0.7889   0.0428   0.0699   0.0131   0.0953   0.0775   0.1029   2.4407   1.0576   2.9471   1.1708 -0.5064068 1.577752 
1 1 1   29   28   12 o   2.8454   0.7991   0.0700   0.0680   0.0776   0.0951   0.0620   0.0973   2.8986   1.1332   2.7922   1.1271 0.1064010 1.598260 
1 1 1   29   28   13 o   2.0375   0.6736  -0.0723   0.0689  -0.0413   0.0961  -0.1050   0.0989   2.1535   0.9854   1.9216   0.9186 0.2318406 1.347142 
1 1 1   29   28   14 o   3.1564   0.7845   0.1103   0.0616   0.1206   0.0866   0.0997   0.0877   3.2574   1.1094   3.0553   1.1095 0.2020142 1.569031 
1 1 1   29   28   15 o   4.7523   0.6138   0.2494   0.0570   0.2252   0.0786   0.2763   0.0828   4.4560   0.9131   5.0485   0.8204 -0.5924964 1.227547 
1 1 1   29   28   16 o   3.0273   0.7554   0.0995   0.0572   0.1085   0.0799   0.0902   0.0818   3.1165   1.0659   2.9381   1.0709 0.1783671 1.510889 
1 1 1   29   28   17 o   2.1573   0.6728  -0.0110   0.0581   0.0225   0.0793  -0.0497   0.0853   2.3364   0.9870   1.9782   0.9145 0.3582180 1.345583 
1 1 1   29   28   18 o   2.1779   0.6677  -0.0005   0.0553   0.0327   0.0758  -0.0384   0.0809   2.3787   0.9824   1.9771   0.9044 0.4016265 1.335327 
1 1 1   29   28   19 o   2.0750   0.6504  -0.0167   0.0546  -0.0495   0.0758   0.0185   0.0787   1.8496   0.8578   2.3003   0.9780 -0.4506859 1.300849 
1 1 1   29   28   20 o   3.9685   0.6577   0.1808   0.0515   0.2029   0.0726   0.1584   0.0730   4.2384   0.8852   3.6986   0.9731 0.5398576 1.315478 
1 1 1   29   28   21 o   3.5456   0.6914   0.1465   0.0511   0.1247   0.0746   0.1657   0.0701   3.2897   1.0250   3.8015   0.9282 -0.5118442 1.382875 
1 1 1   29   28   22 o   3.1825   0.6595   0.1097   0.0490   0.1778   0.0704   0.0454   0.0684   3.9508   0.9089   2.4141   0.9559 1.536717 1.319060 
1 1 1   29   28   23 o   2.5113   0.6810   0.0559   0.0480   0.0633   0.0670   0.0481   0.0687   2.5806   0.9651   2.4420   0.9610 0.1386147 1.361942 
1 1 1   29   28   24 o   1.7328   0.5698  -0.0503   0.0483  -0.0392   0.0671  -0.0623   0.0695   1.7744   0.8166   1.6912   0.7949 0.8314586E-01 1.139613 
1 1 1   29   28   25 o   1.8526   0.5973  -0.0406   0.0490   0.0018   0.0745  -0.0730   0.0650   2.1335   0.9300   1.5718   0.7498 0.5617034 1.194650 
1 1 1   29   29    0 o   1.2206   0.6141  -0.0860   0.0838  -0.0860   0.0838  -0.0860   0.0838   1.2206   0.8685   1.2206   0.8685 0.000000 0.000000 
1 1 1   29   29    1 o   2.9550   0.7558   0.0921   0.0575   0.0859   0.0811   0.0983   0.0815   2.8933   1.0655   3.0167   1.0722 -0.1234074 1.511575 
1 1 1   29   29    2 o   3.0142   0.7665   0.0971   0.0592   0.0856   0.0845   0.1082   0.0829   2.9075   1.0842   3.1209   1.0839 -0.2133555 1.533047 
1 1 1   29   29    3 o   2.5525   0.7188   0.0356   0.0591   0.0986   0.0846  -0.0245   0.0826   3.0318   1.0906   2.0732   0.9365 0.9586577 1.437531 
1 1 1   29   29    4 o   3.2768   0.7744   0.1214   0.0605   0.1510   0.0862   0.0925   0.0850   3.5780   1.0993   2.9755   1.0910 0.6025813 1.548797 
1 1 1   29   29    5 o   3.2700   0.7679   0.1160   0.0620   0.1768   0.0891   0.0590   0.0863   3.8541   1.1012   2.6860   1.0704 1.168182 1.535749 
1 1 1   29   29    6 o   2.8104   0.7622   0.0729   0.0607   0.0952   0.0863   0.0510   0.0854   3.0069   1.0998   2.6139   1.0556 0.3929744 1.524433 
1 1 1   29   29    7 o   3.7602   0.7637   0.1673   0.0606   0.1808   0.0858   0.1538   0.0856   3.9109   1.0672   3.6096   1.0925 0.3013599 1.527301 
1 1 1   29   29    8 o   2.3610   0.7322   0.0021   0.0663  -0.0060   0.0923   0.0108   0.0953   2.2949   1.0157   2.4271   1.0548 -0.1321361 1.464332 
1 1 1   29   29    9 o   2.8983   0.7468   0.0828   0.0582   0.1229   0.0824   0.0429   0.0822   3.2748   1.0823   2.5218   1.0294 0.7530482 1.493627 
1 1 1   29   29   10 o   3.2141   0.7261   0.1129   0.0570   0.1745   0.0801   0.0495   0.0813   3.8617   1.0210   2.5664   1.0326 1.295301 1.452166 
1 1 1   29   29   11 o   2.3324   0.7053   0.0166   0.0584   0.0115   0.0800   0.0224   0.0854   2.2651   0.9750   2.3997   1.0193 -0.1346452 1.410528 
1 1 1   29   29   12 o   2.9153   0.7116   0.0854   0.0542   0.1393   0.0760   0.0295   0.0774   3.4611   1.0260   2.3695   0.9863 1.091570 1.423161 
1 1 1   29   29   13 o   3.2456   0.7138   0.1183   0.0535   0.1641   0.0759   0.0730   0.0755   3.7558   0.9950   2.7355   1.0237 1.020299 1.427551 
1 1 1   29   29   14 o   7.4582   0.3130   0.5702   0.0467   0.5482   0.0662   0.5919   0.0658   7.3111   0.4527   7.6053   0.4324 -0.2942805 0.6260450 
1 1 1   29   29   15 o   5.6183   0.4225   0.3298   0.0475   0.3394   0.0671   0.3201   0.0671   5.7041   0.5880   5.5325   0.6068 0.1716590 0.8449436 
1 1 1   29   29   16 o   2.5250   0.6894   0.0546   0.0496   0.0398   0.0693   0.0701   0.0711   2.3717   0.9540   2.6783   0.9954 -0.3065720 1.378731 
1 1 1   29   29   17 o   2.8734   0.6890   0.0896   0.0476   0.1042   0.0668   0.0747   0.0677   3.0417   0.9733   2.7051   0.9755 0.3366117 1.377954 
1 1 1   29   29   18 o   3.9515   0.5992   0.1762   0.0460   0.1898   0.0635   0.1611   0.0666   4.1409   0.7947   3.7622   0.8970 0.3787022 1.198431 
1 1 1   29   29   19 o   2.2218   0.6456   0.0279   0.0461   0.0304   0.0641   0.0253   0.0663   2.2307   0.9093   2.2129   0.9167 0.1781750E-01 1.291184 
1 1 1   29   29   20 o   2.9159   0.6586   0.0836   0.0489   0.0156   0.0682   0.1557   0.0702   2.1557   0.9133   3.6760   0.9492 -1.520230 1.317203 
1 1 1   29   30    0 o   2.1973   0.8528   0.0768   0.0750   0.0768   0.0750   0.0768   0.0750   2.1973   1.2061   2.1973   1.2061 0.000000 0.000000 
1 1 1   29   30    1 o   3.8393   0.6961   0.1733   0.0545   0.2060   0.0747   0.1360   0.0798   4.2611   0.9040   3.4174   1.0589 0.8437388 1.392261 
1 1 1   29   30    2 o   1.8978   0.6161  -0.0393   0.0533  -0.0516   0.0755  -0.0271   0.0753   1.8345   0.8528   1.9611   0.8894 -0.1266409 1.232209 
1 1 1   29   30    3 o   2.5487   0.6909   0.0570   0.0497   0.0735   0.0707   0.0408   0.0699   2.7109   0.9952   2.3865   0.9586 0.3244252 1.381790 
1 1 1   29   30    4 o   2.6303   0.7022   0.0630   0.0515   0.0869   0.0725   0.0387   0.0732   2.8608   1.0120   2.3998   0.9739 0.4609287 1.404488 
1 1 1   29   30    5 o   3.1532   0.7143   0.1129   0.0511   0.1028   0.0720   0.1231   0.0725   3.0353   1.0115   3.2711   1.0087 -0.2357936 1.428503 
1 1 1   29   30    6 o   1.8167   0.5981  -0.0520   0.0526  -0.0565   0.0784  -0.0484   0.0709   1.8507   0.8636   1.7827   0.8277 0.6800044E-01 1.196194 
1 1 1   29   30    7 o   2.5820   0.6795   0.0627   0.0474   0.0448   0.0667   0.0810   0.0675   2.3921   0.9448   2.7720   0.9768 -0.3799589 1.358989 
1 1 1   29   30    8 o   3.5369   0.6474   0.1446   0.0469   0.1134   0.0680   0.1727   0.0647   3.1544   0.9778   3.9194   0.8488 -0.7649603 1.294842 
1 1 1   29   30    9 o   2.0240   0.6270  -0.0038   0.0484  -0.0121   0.0655   0.0063   0.0719   1.9168   0.8511   2.1312   0.9209 -0.2143677 1.253994 
1 1 1   29   30   10 o   3.4347   0.6105   0.1339   0.0425   0.1647   0.0603   0.1033   0.0600   3.8436   0.8093   3.0258   0.9144 0.8177202 1.221086 
1 1 1   29   30   11 o   2.3716   0.6505   0.0398   0.0451   0.0113   0.0603   0.0763   0.0682   2.0174   0.8566   2.7259   0.9793 -0.7085333 1.301075 
1 1 1   29   30   12 f   2.5746   0.6064   0.0571   0.0425   0.1229   0.0601  -0.0086   0.0600   3.2879   0.8918   1.8612   0.8221 1.426642 1.212887 
1 1 1   29   30   13 o   2.2560   0.6379   0.0234   0.0466   0.0722   0.0667  -0.0230   0.0650   2.6730   0.9681   1.8390   0.8308 0.8340453 1.275730 
1 1 1   30    1    0 o   54.103   1.0992   29.359   1.6790   29.359   1.6790   29.359   1.6790   54.103   1.5545   54.103   1.5545 0.000000 0.000000 
1 1 1   30    1    1 o   31.359   1.8582   9.9125   1.1571   10.356   1.5679   9.3816   1.7148   32.141   2.4391   30.578   2.8039 1.562361 3.716344 
1 1 1   30    1    2 o  154.407   0.9737  238.601   3.0069  240.177   4.2652  237.043   4.2396  154.914   1.3766  153.900   1.3774 1.014114 1.947401 
1 1 1   30    1    3 o  108.736   0.9396  118.574   2.0281  120.459   2.7189  116.211   3.0451  109.717   1.2390  107.755   1.4130 1.962517 1.879290 
1 1 1   30    1    4 o  114.466   0.8786  131.116   2.0112  131.889   2.8386  130.338   2.8501  114.805   1.2363  114.127   1.2486 0.6777344 1.757125 
1 1 1   30    1    5 o   47.723   1.2281   22.836   1.1687   22.360   1.7100   23.253   1.6010   47.253   1.8094   48.192   1.6610 -0.9389114 2.456254 
1 1 1   30    1    6 f   71.922   0.9232   51.763   1.3277   53.177   1.8867   50.375   1.8687   72.895   1.2941   70.948   1.3169 1.947006 1.846347 
1 1 1   30    1    7 o   75.957   0.8967   57.738   1.3621   58.567   1.9279   56.911   1.9248   76.502   1.2600   75.412   1.2762 1.089630 1.793431 
1 1 1   30    1    8 o   74.079   1.0186   54.899   1.5076   54.311   2.0807   55.549   2.1874   73.663   1.4123   74.495   1.4682 -0.8318176 2.037218 
1 1 1   30    1    9 o   55.432   1.1489   30.674   1.2628   30.096   1.6724   31.439   1.9260   54.831   1.5251   56.033   1.7187 -1.201691 2.297750 
1 1 1   30    1   10 o   82.402   0.8534   67.946   1.4064   68.563   1.9937   67.334   1.9842   82.775   1.2043   82.029   1.2094 0.7453384 1.706796 
1 1 1   30    1   11 o   83.535   0.8552   69.824   1.4287   68.971   2.0089   70.697   2.0322   83.019   1.2099   84.052   1.2089 -1.032845 1.710330 
1 1 1   30    1   12 o   31.172   1.4962   9.7406   0.9318   10.337   1.3256   9.1578   1.3100   32.117   2.0637   30.226   2.1670 1.891142 2.992442 
1 1 1   30    1   13 o   90.623   0.8230   82.177   1.4916   81.288   2.0987   83.085   2.1202   90.128   1.1643   91.118   1.1634 -0.9906921 1.645955 
1 1 1   30    1   14 o   72.025   0.8769   51.956   1.2601   51.370   1.8414   52.473   1.7282   71.640   1.2852   72.410   1.1933 -0.7699814 1.753759 
1 1 1   30    1   15 o   68.148   0.9827   46.648   1.3339   48.666   1.8316   44.370   1.9466   69.726   1.3134   66.570   1.4620 3.156189 1.965371 
1 1 1   30    1   16 o   46.571   1.1273   21.717   1.0486   21.799   1.5234   21.644   1.4456   46.652   1.6327   46.490   1.5548 0.1627350 2.254537 
1 1 1   30    1   17 o  119.905   0.8991  143.846   2.1553  146.276   3.1022  141.579   2.9968  120.883   1.2831  118.928   1.2599 1.954422 1.798284 
1 1 1   30    1   18 o  108.627   0.9654  118.240   2.0917  116.723   3.0624  119.566   2.8638  107.968   1.4182  109.285   1.3102 -1.317635 1.930802 
1 1 1   30    1   19 o   57.919   0.9651   33.498   1.1154   34.877   1.6450   32.324   1.5176   59.018   1.3936   56.820   1.3355 2.197872 1.930197 
1 1 1   30    1   20 o   76.178   0.9263   57.795   1.3992   60.378   2.1418   55.872   1.8480   77.650   1.3791   74.707   1.2368 2.943687 1.852513 
1 1 1   30    1   21 o   67.408   0.9769   45.503   1.3168   44.471   1.8561   46.550   1.8684   66.637   1.3927   68.178   1.3702 -1.541267 1.953741 
1 1 1   30    1   22 o   26.544   1.8763   7.1138   0.9856   5.8631   1.3779   8.4242   1.4104   24.134   2.8548   28.954   2.4355 -4.820724 3.752570 
1 1 1   30    1   23 o   71.932   0.8624   51.822   1.2403   53.500   1.7545   50.147   1.7535   73.097   1.2001   70.767   1.2389 2.330399 1.724900 
1 1 1   30    1   24 o   77.110   0.8361   59.531   1.2849   59.631   1.8996   59.446   1.7445   77.166   1.2309   77.055   1.1320 0.1109924 1.672245 
1 1 1   30    1   25 o   56.577   0.8512   32.045   0.9625   31.769   1.3335   32.346   1.3907   56.324   1.1837   56.830   1.2236 -0.5059090 1.702471 
1 1 1   30    1   26 o   27.133   1.3953   7.3888   0.7559   8.0005   1.0844   6.8106   1.0543   28.228   1.9208   26.039   2.0244 2.189381 2.790620 
1 1 1   30    1   27 o   90.162   0.7629   81.288   1.3727   79.787   1.8721   83.033   2.0186   89.266   1.0486   91.057   1.1084 -1.791016 1.525837 
1 1 1   30    1   28 o   41.176   0.8928   16.986   0.7352   16.694   1.0343   17.285   1.0452   40.818   1.2670   41.534   1.2583 -0.7156334 1.785621 
1 1 1   30    1   29 o   35.398   0.9546   12.559   0.6758   12.724   0.9636   12.400   0.9479   35.626   1.3524   35.170   1.3476 0.4555206 1.909214 
1 1 1   30    1   30 o   36.917   0.8923   13.647   0.6584   14.115   0.9512   13.217   0.9124   37.523   1.2675   36.311   1.2564 1.211441 1.784618 
1 1 1   30    1   31 o   57.781   0.6665   33.437   0.7700   33.385   1.1015   33.487   1.0769   57.735   0.9539   57.826   0.9312 -0.9080124E-01 1.333047 
1 1 1   30    1   32 o   52.080   0.6636   27.163   0.6904   27.237   1.0022   27.096   0.9524   52.146   0.9609   52.014   0.9156 0.1317596 1.327250 
1 1 1   30    1   33 o   32.670   0.8533   10.740   0.5557   10.002   0.7988   11.432   0.7737   31.575   1.2649   33.765   1.1457 -2.190563 1.706633 
1 1 1   30    1   34 o   12.456   1.9864   1.6462   0.4828   1.5690   0.7070   1.7137   0.6608   12.162   2.9357   12.749   2.6768 -0.5863810 3.972876 
1 1 1   30    1   35 o   54.319   0.6011   29.601   0.6514   28.988   0.9504   30.145   0.8945   53.783   0.8835   54.855   0.8154 -1.071857 1.202260 
1 1 1   30    1   36 o   23.028   0.9794   5.3289   0.4504   5.4095   0.6568   5.2573   0.6188   23.189   1.4162   22.867   1.3531 0.3225727 1.958712 
1 1 1   30    1   37 o   26.547   0.8973   7.0435   0.4732   6.7518   0.6284   7.4256   0.7192   25.922   1.2121   27.173   1.3234 -1.250217 1.794605 
1 1 1   30    1   38 o   17.375   1.2645   3.0812   0.4340   3.2439   0.5801   2.8743   0.6540   17.920   1.6187   16.830   1.9430 1.089167 2.528936 
1 1 1   30    1   39 o   32.658   0.6769   10.679   0.4412   10.234   0.6007   11.199   0.6501   31.924   0.9409   33.392   0.9734 -1.467318 1.353800 
1 1 1   30    1   40 o   18.539   1.1978   3.4809   0.4350   3.5266   0.6901   3.4508   0.5603   18.612   1.8539   18.465   1.5171 0.1469955 2.395524 
1 1 1   30    1   41 o   41.948   0.5253   17.647   0.4401   17.472   0.6062   17.842   0.6400   41.732   0.7263   42.165   0.7590 -0.4331665 1.050516 
1 1 1   30    1   42 o   6.9323   1.7724   0.4105   0.3193   0.2651   0.4344   0.5814   0.4709   6.2147   2.4231   7.6499   2.5872 -1.435186 3.544738 
1 1 1   30    1   43 o   18.372   0.9092   3.4036   0.3269   3.3375   0.4190   3.5063   0.5223   18.169   1.1531   18.574   1.4061 -0.4047813 1.818487 
1 1 1   30    1   44 o   7.1035   1.7417   0.4709   0.3003   0.3549   0.3914   0.6369   0.4683   6.3691   2.3406   7.8379   2.5798 -1.468767 3.483383 
1 1 1   30    1   45 o   21.783   0.6677   4.7997   0.2898   4.8758   0.3953   4.7113   0.4263   21.980   0.8991   21.586   0.9874 0.3941708 1.335481 
1 1 1   30    1   46 o   12.513   1.0076   1.6027   0.2509   1.5539   0.3362   1.6640   0.3769   12.312   1.3654   12.713   1.4822 -0.4010115 2.015270 
1 1 1   30    1   47 o   11.123   1.0331   1.2842   0.2274   1.3328   0.3042   1.2227   0.3424   11.392   1.3350   10.854   1.5770 0.5373850 2.066241 
1 1 1   30    1   48 o   13.837   0.8285   1.9496   0.2219   1.9141   0.2796   2.0101   0.3648   13.708   1.0198   13.966   1.3059 -0.2579594 1.656938 
1 1 1   30    1   49 o   11.277   0.8665   1.3035   0.1941   1.2497   0.2577   1.3741   0.2950   11.025   1.1687   11.529   1.2795 -0.5042791 1.732961 
1 1 1   30    1   50 o   9.5081   1.1034   0.9725   0.2035   0.9773   0.2725   0.9665   0.3061   9.6418   1.4130   9.3743   1.6950 0.2675285 2.206712 
1 1 1   30    1   51 f   4.1126   1.2852  -0.0328   0.2083  -0.0698   0.2930   0.0050   0.2962   3.9801   1.7822   4.2450   1.8522 -0.2649877 2.570391 
1 1 1   30    1   52 o   14.794   0.7051   2.2727   0.2070   2.2408   0.3110   2.2981   0.2775   14.666   1.0601   14.922   0.9298 -0.2553740 1.410101 
1 1 1   30    1   53 o   6.3032   1.2144   0.4685   0.1582   0.5161   0.2161   0.4136   0.2322   6.6754   1.6304   5.9310   1.8003 0.7444420 2.428891 
1 1 1   30    1   54 o   4.2315   1.1524   0.1657   0.1378   0.1712   0.1908   0.1597   0.1993   4.2465   1.6177   4.2166   1.6417 0.2988338E-01 2.304830 
1 1 1   30    1   55 o   5.3019   1.0480   0.3296   0.1173   0.2597   0.1662   0.3991   0.1657   4.7445   1.5364   5.8593   1.4259 -1.114799 2.096094 
1 1 1   30    1   56 o   9.0756   0.5231   0.8494   0.0946   0.7825   0.1274   0.9319   0.1413   8.6823   0.7334   9.4689   0.7462 -0.7865620 1.046268 
1 1 1   30    1   57 o   9.1194   0.3824   0.8244   0.0644   0.7812   0.0766   0.9288   0.1190   8.7650   0.4368   9.4738   0.6278 -0.7087717 0.7648635 
1 1 1   30    1   58 o   3.4222   0.9204   0.1042   0.0943   0.0040   0.1337   0.2031   0.1329   2.7699   1.2247   4.0746   1.3742 -1.304640 1.840772 
1 1 1   30    1   59 o   5.6812   0.7519   0.3707   0.0836   0.3306   0.1145   0.4164   0.1223   5.2816   1.1178   6.0808   1.0059 -0.7991624 1.503785 
1 1 1   30    1   60 o   5.5044   0.7017   0.3451   0.0752   0.3641   0.1036   0.3240   0.1092   5.7496   0.9011   5.2592   1.0757 0.4903946 1.403312 
1 1 1   30    1   61 o   3.6259   0.8342   0.1527   0.0705   0.1128   0.0962   0.1990   0.1035   3.2080   1.1622   4.0438   1.1970 -0.8358257 1.668344 
1 1 1   30    1   62 o   2.4869   0.7281   0.0065   0.0659  -0.0856   0.0940   0.0958   0.0925   1.9330   0.9132   3.0407   1.1343 -1.107695 1.456264 
1 1 1   30    1   63 o   2.4328   0.7140   0.0318   0.0576   0.0512   0.0801   0.0109   0.0829   2.5707   1.0288   2.2949   0.9904 0.2757757 1.428076 
1 1 1   30    1   64 o   2.7135   0.7217   0.0661   0.0569   0.0053   0.0890   0.1082   0.0740   2.3266   1.0154   3.1003   1.0258 -0.7736576 1.443372 
1 1 1   30    1   65 o   2.4761   0.6878   0.0328   0.0523   0.0972   0.0807  -0.0140   0.0687   3.0015   1.0666   1.9507   0.8686 1.050840 1.375534 
1 1 1   30    1   66 o   2.4798   0.6612   0.0404   0.0470   0.1030   0.0734  -0.0030   0.0612   3.0402   1.0216   1.9194   0.8397 1.120800 1.322460 
1 1 1   30    1   67 o   1.7772   0.5573  -0.0112   0.0393  -0.0174   0.0540  -0.0042   0.0575   1.7002   0.7631   1.8542   0.8124 -0.1540332 1.114552 
1 1 1   30    2    0 f   89.896   0.8700   80.886   2.2111   80.886   2.2111   80.886   2.2111   89.896   1.2303   89.896   1.2303 0.000000 0.000000 
1 1 1   30    2    1 o   53.022   1.1114   28.096   1.1756   27.503   1.5989   28.795   1.7344   52.415   1.5252   53.629   1.6171 -1.213898 2.222888 
1 1 1   30    2    2 o   30.538   1.8114   9.4017   1.0845   9.6043   1.4097   9.1077   1.6976   30.954   2.2770   30.123   2.8178 0.8301373 3.622813 
1 1 1   30    2    3 o   58.549   1.0038   34.295   1.1751   33.563   1.6382   35.070   1.6867   57.907   1.4145   59.192   1.4247 -1.285408 2.007677 
1 1 1   30    2    4 o   73.249   0.9012   53.705   1.3200   54.785   1.8630   52.617   1.8707   73.989   1.2589   72.509   1.2900 1.479729 1.802474 
1 1 1   30    2    5 o   10.490   2.9748   0.5173   0.9532   0.3010   1.3749   0.7175   1.3228   10.149   4.1870   10.830   4.2271 -0.6809349 5.949678 
1 1 1   30    2    6 o   20.153   2.4385   4.2398   0.9383   5.3119   1.3175   3.1367   1.3365   23.002   2.8640   17.304   3.9476 5.697355 4.877086 
1 1 1   30    2    7 o   96.054   0.8376   92.310   1.6088   91.516   2.2470   93.145   2.3044   95.631   1.1748   96.477   1.1943 -0.8463364 1.675255 
1 1 1   30    2    8 o   21.127   2.2786   4.5919   0.9256   5.4996   1.3122   3.6931   1.3058   23.404   2.8034   18.849   3.5928 4.555597 4.557107 
1 1 1   30    2    9 o   89.413   0.8673   80.051   1.5437   80.432   2.0872   79.590   2.2935   89.652   1.1640   89.175   1.2860 0.4770660 1.734552 
1 1 1   30    2   10 o   21.771   2.0955   4.7766   0.9063   4.1072   1.2725   5.4657   1.2910   20.212   3.1479   23.331   2.7667 -3.118477 4.190957 
1 1 1   30    2   11 o   99.084   0.8435   98.029   1.6641   95.982   2.2392  100.555   2.4870   97.934   1.1432  100.234   1.2406 -2.299629 1.687037 
1 1 1   30    2   12 f   12.999   2.9651   1.6502   0.8817   1.9014   1.2541   1.4047   1.2399   13.700   4.1887   12.299   4.1979 1.401214 5.930229 
1 1 1   30    2   13 o   92.205   0.9008   85.083   1.6484   85.242   2.4918   84.960   2.1980   92.277   1.3502   92.134   1.1928 0.1421967 1.801621 
1 1 1   30    2   14 o   55.245   1.0395   30.564   1.1482   30.435   1.6425   30.687   1.6058   55.130   1.4896   55.360   1.4504 -0.2296715 2.079069 
1 1 1   30    2   15 o   25.305   1.8386   6.4287   0.9302   6.5131   1.3377   6.3498   1.2943   25.465   2.6265   25.146   2.5736 0.3189621 3.677210 
1 1 1   30    2   16 o   26.864   1.7375   7.2687   0.9305   6.8317   1.3432   7.6719   1.2902   26.080   2.5751   27.648   2.3333 -1.568129 3.475008 
1 1 1   30    2   17 o  101.919   0.9299  104.110   1.8924  106.181   2.6171  101.840   2.7396  102.987   1.2706  100.851   1.3582 2.135429 1.859897 
1 1 1   30    2   18 o   67.147   0.9111   45.152   1.2227   44.833   1.7580   45.451   1.7018   66.916   1.3136   67.378   1.2629 -0.4627228 1.822173 
1 1 1   30    2   19 o  135.591   0.9650  184.114   2.6168  183.031   3.6978  185.200   3.7037  135.191   1.3676  135.991   1.3617 -0.7995605 1.929967 
1 1 1   30    2   20 o   25.411   1.7212   6.4906   0.8744   6.3914   1.2479   6.5864   1.2256   25.218   2.4743   25.604   2.3934 -0.3859730 3.442461 
1 1 1   30    2   21 o  168.050   0.9857  282.789   3.3110  280.164   4.5959  285.623   4.7742  167.243   1.3740  168.856   1.4137 -1.613510 1.971401 
1 1 1   30    2   22 o   83.502   0.8504   69.736   1.4159   68.777   1.9229   70.871   2.0928   82.880   1.1600   84.124   1.2439 -1.244217 1.700852 
1 1 1   30    2   23 o   50.768   0.9404   25.800   0.9534   25.483   1.3094   26.158   1.3909   50.438   1.2980   51.098   1.3610 -0.6593628 1.880713 
1 1 1   30    2   24 o   24.434   1.6140   5.9735   0.7864   5.3890   1.0731   6.6515   1.1557   23.147   2.3179   25.721   2.2467 -2.573391 3.228017 
1 1 1   30    2   25 f   45.235   0.9675   20.504   0.8744   20.474   1.2083   20.538   1.2668   45.202   1.3366   45.269   1.3992 -0.6712341E-01 1.935054 
1 1 1   30    2   26 o   68.924   0.7750   47.562   1.0673   47.304   1.4750   47.845   1.5462   68.730   1.0731   69.118   1.1185 -0.3877869 1.550001 
1 1 1   30    2   27 o   45.459   0.8707   20.706   0.7912   20.739   1.1388   20.674   1.1001   45.494   1.2516   45.425   1.2109 0.6883621E-01 1.741472 
1 1 1   30    2   28 o   19.525   1.6319   3.8634   0.6326   3.3524   0.8991   4.3644   0.8903   18.229   2.4662   20.822   2.1379 -2.592997 3.263845 
1 1 1   30    2   29 o   69.459   0.6476   48.310   0.8996   47.841   1.2685   48.784   1.2760   69.120   0.9176   69.799   0.9141 -0.6787567 1.295180 
1 1 1   30    2   30 f   29.664   1.0079   8.8337   0.5977   9.0709   0.8418   8.5925   0.8488   30.067   1.3999   29.260   1.4504 0.8072262 2.015785 
1 1 1   30    2   31 o   29.597   0.9515   8.7640   0.5623   9.4678   0.8191   8.1365   0.7734   30.719   1.3332   28.475   1.3579 2.243437 1.902991 
1 1 1   30    2   32 o   10.272   2.2064   1.0741   0.4953   1.2649   0.7201   0.9029   0.6822   10.989   3.1268   9.5560   3.1139 1.432856 4.412853 
1 1 1   30    2   33 o   12.874   2.0763   1.7573   0.5208   1.7537   0.6978   1.7619   0.7825   12.876   2.7886   12.871   3.0770 0.4610062E-02 4.152554 
1 1 1   30    2   34 o   12.766   1.9705   1.7428   0.4895   1.9979   0.6779   1.4649   0.7077   13.799   2.5524   11.734   3.0029 2.065460 3.941072 
1 1 1   30    2   35 o   39.273   0.6873   15.484   0.5392   16.151   0.7575   14.799   0.7678   40.135   0.9437   38.411   0.9994 1.723804 1.374558 
1 1 1   30    2   36 o   41.842   0.6327   17.535   0.5288   17.188   0.7270   17.924   0.7705   41.406   0.8779   42.278   0.9112 -0.8727951 1.265314 
1 1 1   30    2   37 o   13.886   1.5477   2.0030   0.4167   2.0984   0.5642   1.8884   0.6182   14.375   1.9623   13.396   2.3938 0.9789953 3.095320 
1 1 1   30    2   38 o   27.588   0.7773   7.5927   0.4258   7.1734   0.5632   8.1520   0.6504   26.713   1.0541   28.464   1.1426 -1.750851 1.554543 
1 1 1   30    2   39 o   10.815   1.8344   1.2591   0.3916   1.2285   0.5709   1.2863   0.5382   10.677   2.6764   10.953   2.5095 -0.2754326 3.668863 
1 1 1   30    2   40 o   7.1624   1.8425   0.4419   0.3411   0.3664   0.4568   0.5370   0.5127   6.7279   2.5186   7.5969   2.6899 -0.8690071 3.684915 
1 1 1   30    2   41 o   6.4162   1.8041   0.2522   0.3460   0.2147   0.5169   0.2827   0.4658   6.4138   2.5944   6.4187   2.5077 -0.4865170E-02 3.608209 
1 1 1   30    2   42 o   34.023   0.5720   11.717   0.3822   12.085   0.5002   11.199   0.5926   34.689   0.7209   33.357   0.8883 1.332516 1.144052 
1 1 1   30    2   43 o   14.505   1.0135   2.1800   0.2887   2.4210   0.3888   1.8838   0.4311   15.445   1.2587   13.565   1.5889 1.880068 2.027080 
1 1 1   30    2   44 f   25.638   0.5948   6.6210   0.2993   6.6003   0.3876   6.6515   0.4713   25.608   0.7567   25.669   0.9180 -0.6019974E-01 1.189699 
1 1 1   30    2   45 o   5.8503   1.5549   0.2828   0.2496   0.3697   0.3511   0.1940   0.3549   6.2332   2.2241   5.4675   2.1736 0.7656898 3.109819 
1 1 1   30    2   46 o   8.6820   1.3449   0.8105   0.2275   0.6379   0.3061   1.0234   0.3399   7.6223   1.9877   9.7417   1.8122 -2.119493 2.689766 
1 1 1   30    2   47 o   9.7300   1.1348   1.0028   0.2152   0.8991   0.3011   1.1111   0.3077   9.1197   1.7138   10.340   1.4880 -1.220721 2.269569 
1 1 1   30    2   48 f   8.9390   1.2417   0.8735   0.2132   0.9186   0.2771   0.8080   0.3339   9.3793   1.4774   8.4987   1.9962 0.8805618 2.483433 
1 1 1   30    2   49 o   8.1264   1.1919   0.7264   0.1874   0.6487   0.2585   0.8124   0.2721   7.6402   1.7314   8.6126   1.6386 -0.9724269 2.383873 
1 1 1   30    2   50 o   11.375   0.7920   1.3551   0.1785   1.4813   0.2450   1.2123   0.2606   11.979   1.0226   10.770   1.2098 1.208973 1.584088 
1 1 1   30    2   51 o   9.1363   1.0866   0.9237   0.1917   1.0413   0.2665   0.7977   0.2760   9.8860   1.3481   8.3866   1.7045 1.499426 2.173179 
1 1 1   30    2   52 o   5.3268   1.2372   0.2910   0.1771   0.0057   0.2632   0.5271   0.2394   3.9572   1.7361   6.6964   1.7630 -2.739244 2.474317 
1 1 1   30    2   53 o   14.404   0.5463   2.1707   0.1519   1.9997   0.2435   2.2798   0.1944   13.870   0.8777   14.938   0.6508 -1.067777 1.092653 
1 1 1   30    2   54 o   5.3413   1.0771   0.3256   0.1243   0.4527   0.1851   0.2212   0.1678   6.2146   1.5034   4.4680   1.5429 1.746617 2.154256 
1 1 1   30    2   55 o   3.6454   1.0325   0.0944   0.1181   0.0143   0.1685   0.1717   0.1656   3.2134   1.3997   4.0774   1.5183 -0.8639398 2.064992 
1 1 1   30    2   56 o   2.9282   0.9000   0.0095   0.0988  -0.0243   0.1359   0.0475   0.1439   2.7141   1.2145   3.1424   1.3286 -0.4282262 1.800063 
1 1 1   30    2   57 o   2.6319   0.8433  -0.0343   0.0948  -0.0123   0.1466  -0.0501   0.1243   2.8151   1.2605   2.4487   1.1204 0.3663626 1.686506 
1 1 1   30    2   58 o   3.4212   0.9523   0.1220   0.0957   0.1287   0.1278   0.1134   0.1443   3.4405   1.3202   3.4020   1.3728 0.3845644E-01 1.904655 
1 1 1   30    2   59 o   4.2470   0.8858   0.2159   0.0847   0.1292   0.1152   0.3179   0.1250   3.4073   1.2670   5.0867   1.2382 -1.679414 1.771615 
1 1 1   30    2   60 o   3.6759   0.8635   0.1596   0.0762   0.1118   0.1081   0.2068   0.1073   3.2424   1.2229   4.1093   1.2194 -0.8668396 1.726970 
1 1 1   30    2   61 o   5.5534   0.5923   0.3365   0.0616   0.2255   0.0831   0.4722   0.0918   4.4294   0.9644   6.6774   0.6877 -2.247947 1.184506 
1 1 1   30    2   62 o   2.2163   0.6935  -0.0127   0.0617  -0.0445   0.0861   0.0207   0.0883   2.0141   0.9263   2.4184   1.0323 -0.4043515 1.386923 
1 1 1   30    2   63 o   3.0622   0.7398   0.1038   0.0547   0.0922   0.0774   0.1154   0.0773   2.9376   1.0444   3.1868   1.0480 -0.2492239 1.479599 
1 1 1   30    2   64 o   2.5398   0.6913   0.0480   0.0541  -0.0174   0.0827   0.0967   0.0714   2.1147   0.9468   2.9650   1.0075 -0.8502405 1.382622 
1 1 1   30    2   65 o   3.4434   0.6783   0.1379   0.0506   0.0893   0.0738   0.1812   0.0696   2.8912   1.0211   3.9956   0.8932 -1.104341 1.356662 
1 1 1   30    2   66 o   3.3588   0.6304   0.1274   0.0425   0.1342   0.0666   0.1226   0.0553   3.4181   0.9436   3.2994   0.8361 0.1187017 1.260751 
1 1 1   30    3    0 o   5.6171   2.6943  -0.5274   1.2286  -0.5274   1.2286  -0.5274   1.2286   5.6171   3.8103   5.6171   3.8103 0.000000 0.000000 
1 1 1   30    3    1 o   99.566   0.8342   99.197   1.6611   98.395   2.3322  100.023   2.3664   99.157   1.1760   99.974   1.1835 -0.8167191 1.668438 
1 1 1   30    3    2 o   17.380   2.8803   3.1540   0.9698   3.1010   1.2511   3.2339   1.5351   17.212   3.7390   17.549   4.3823 -0.3374977 5.760600 
1 1 1   30    3    3 o   59.143   0.9636   34.993   1.1394   33.925   1.5898   36.121   1.6339   58.216   1.3655   60.071   1.3600 -1.854923 1.927163 
1 1 1   30    3    4 o   60.471   0.9447   36.602   1.1425   36.538   1.6046   36.668   1.6271   60.417   1.3279   60.524   1.3441 -0.1069107 1.889467 
1 1 1   30    3    5 o   84.784   0.8379   71.929   1.4202   71.576   1.9803   72.303   2.0380   84.570   1.1708   84.997   1.1989 -0.4272308 1.675712 
1 1 1   30    3    6 o   49.851   1.0648   24.862   1.0611   24.085   1.4758   25.693   1.5269   49.045   1.5045   50.656   1.5071 -1.610676 2.129550 
1 1 1   30    3    7 o   83.360   0.8495   69.542   1.4163   69.965   2.0169   69.131   1.9892   83.610   1.2061   83.111   1.1967 0.4991074 1.699073 
1 1 1   30    3    8 o   80.534   0.8580   64.845   1.3812   67.891   1.9880   62.004   1.9203   82.361   1.2069   78.708   1.2199 3.652306 1.716022 
1 1 1   30    3    9 o   60.471   0.9977   36.525   1.2026   35.608   1.6273   37.629   1.7851   59.639   1.3643   61.303   1.4560 -1.664497 1.995307 
1 1 1   30    3   10 o   12.146   2.9835   1.3324   0.8903   1.1660   1.2645   1.4960   1.2538   11.726   4.2171   12.565   4.2215 -0.8398123 5.966968 
1 1 1   30    3   11 o  118.361   0.9170  140.363   2.1676  137.641   3.1325  142.865   3.0025  117.255   1.3358  119.467   1.2566 -2.212082 1.833945 
1 1 1   30    3   12 o   83.849   0.9044   70.370   1.5158   70.712   2.1827   70.052   2.1067   84.045   1.2985   83.654   1.2592 0.3904114 1.808758 
1 1 1   30    3   13 o  111.757   0.9622  125.092   2.1411  124.598   3.1788  125.502   2.8968  111.548   1.4248  111.965   1.2936 -0.4172516 1.924474 
1 1 1   30    3   14 o   63.677   0.9581   40.575   1.2195   38.742   1.7040   42.500   1.7459   62.203   1.3698   65.152   1.3399 -2.949116 1.916116 
1 1 1   30    3   15 o   25.346   1.8296   6.4555   0.9240   5.7311   1.2884   7.2227   1.3258   23.877   2.6980   26.816   2.4721 -2.938816 3.659282 
1 1 1   30    3   16 o   29.479   1.5982   8.7137   0.9416   8.4702   1.3014   8.9811   1.3640   29.049   2.2401   29.910   2.2802 -0.8611813 3.196414 
1 1 1   30    3   17 o  101.211   0.8702  102.564   1.7608  102.654   2.4537  102.468   2.5282  101.259   1.2116  101.164   1.2495 0.9528351E-01 1.740484 
1 1 1   30    3   18 o   74.489   0.8354   55.553   1.2391   55.563   1.6758   55.541   1.8404   74.501   1.1247   74.478   1.2355 0.2333832E-01 1.670731 
1 1 1   30    3   19 f  106.719   0.7866  114.003   1.6787  116.778   2.3863  111.285   2.3620  108.005   1.1047  105.433   1.1201 2.572098 1.573266 
1 1 1   30    3   20 o   58.918   0.8163   34.733   0.9613   34.099   1.3328   35.421   1.3879   58.358   1.1419   59.477   1.1668 -1.118721 1.632604 
1 1 1   30    3   21 o  119.883   0.8013  143.914   1.9210  146.175   2.7168  141.653   2.7167  120.826   1.1243  118.940   1.1421 1.886147 1.602573 
1 1 1   30    3   22 o   30.974   1.1521   9.6181   0.7131   10.168   1.0186   9.0896   0.9986   31.843   1.5994   30.104   1.6586 1.739084 2.304156 
1 1 1   30    3   23 o   44.345   0.8593   19.713   0.7615   18.988   1.0832   20.422   1.0709   43.537   1.2440   45.154   1.1858 -1.617558 1.718629 
1 1 1   30    3   24 f   38.879   1.0138   15.167   0.7876   15.720   1.1049   14.596   1.1230   39.602   1.3950   38.156   1.4716 1.446373 2.027689 
1 1 1   30    3   25 o   49.512   0.8468   24.537   0.8381   23.740   1.1650   25.392   1.2068   48.679   1.1966   50.344   1.1985 -1.664474 1.693588 
1 1 1   30    3   26 o   75.473   0.7148   57.046   1.0789   57.132   1.5181   56.957   1.5337   75.532   1.0050   75.415   1.0168 0.1169052 1.429626 
1 1 1   30    3   27 o   27.828   1.1559   7.7748   0.6429   7.7313   0.8919   7.8219   0.9275   27.749   1.6071   27.907   1.6617 -0.1583004 2.311718 
1 1 1   30    3   28 f   13.839   2.1729   2.0217   0.5860   1.9789   0.8428   2.0618   0.8154   13.688   3.1432   13.989   3.0012 -0.3010426 4.345860 
1 1 1   30    3   29 o   43.586   0.8310   19.097   0.7206   19.621   0.9783   18.476   1.0653   44.248   1.1055   42.925   1.2409 1.323090 1.661934 
1 1 1   30    3   30 o   48.045   0.7571   23.060   0.7240   22.403   0.9714   23.881   1.0860   47.283   1.0272   48.808   1.1126 -1.525177 1.514227 
1 1 1   30    3   31 o   54.192   0.6546   29.448   0.7087   29.965   0.9840   28.891   1.0215   54.690   0.8996   53.695   0.9512 0.9955597 1.309256 
1 1 1   30    3   32 o   66.282   0.6023   44.032   0.7978   44.462   1.1096   43.573   1.1478   66.619   0.8328   65.945   0.8703 0.6746445 1.204536 
1 1 1   30    3   33 o   18.120   1.3273   3.3140   0.4797   3.2788   0.6533   3.3552   0.7067   18.022   1.8126   18.219   1.9395 -0.1965122 2.654649 
1 1 1   30    3   34 o   19.499   1.2313   3.8403   0.4798   3.9661   0.6741   3.7112   0.6831   19.827   1.7000   19.170   1.7818 0.6560040 2.462635 
1 1 1   30    3   35 o   35.560   0.6943   12.723   0.4923   13.310   0.6809   12.080   0.7125   36.427   0.9346   34.692   1.0270 1.734982 1.388586 
1 1 1   30    3   36 o   29.005   0.7737   8.4888   0.4470   9.1660   0.6236   7.7732   0.6411   30.208   1.0322   27.803   1.1529 2.405041 1.547485 
1 1 1   30    3   37 o   32.999   0.6690   10.959   0.4398   11.222   0.6002   10.654   0.6462   33.434   0.8976   32.563   0.9922 0.8712578 1.337947 
1 1 1   30    3   38 o   25.095   0.7704   6.3402   0.3854   6.3605   0.5248   6.3163   0.5679   25.146   1.0435   25.045   1.1337 0.1008949 1.540846 
1 1 1   30    3   39 o   5.4164   1.6668  -0.1236   0.3475  -0.3731   0.4836   0.1428   0.4996   4.7091   2.1770   6.1237   2.5247 -1.414543 3.333632 
1 1 1   30    3   40 o   32.603   0.5681   10.657   0.3691   10.414   0.4990   10.950   0.5485   32.199   0.7749   33.007   0.8309 -0.8074455 1.136197 
1 1 1   30    3   41 o   14.649   1.1465   2.1986   0.3345   2.1200   0.4903   2.2670   0.4576   14.387   1.7041   14.911   1.5343 -0.5238142 2.293042 
1 1 1   30    3   42 o   25.813   0.6334   6.7150   0.3268   6.9591   0.4636   6.4737   0.4609   26.283   0.8819   25.344   0.9092 0.9391155 1.266702 
1 1 1   30    3   43 o   10.045   1.3904   1.0713   0.2735   0.8822   0.3791   1.2766   0.3951   8.9908   2.1368   11.100   1.7797 -2.108891 2.780849 
1 1 1   30    3   44 o   6.7041   1.6087   0.4572   0.2574   0.4302   0.3555   0.4870   0.3730   6.5425   2.2473   6.8657   2.3025 -0.3231468 3.217465 
1 1 1   30    3   45 o   9.7297   1.3070   1.0227   0.2450   1.0554   0.3518   0.9919   0.3414   9.8837   1.8482   9.5758   1.8485 0.3079062 2.613996 
1 1 1   30    3   46 o   5.1310   1.4346   0.1811   0.2183   0.1524   0.3085   0.2099   0.3090   5.0041   2.0124   5.2579   2.0450 -0.2537827 2.869137 
1 1 1   30    3   47 o   5.1732   1.4252   0.1981   0.2147   0.1164   0.3031   0.2804   0.3042   4.8004   1.9708   5.5460   2.0592 -0.7455859 2.850304 
1 1 1   30    3   48 o   5.8484   1.4211   0.2943   0.2078   0.1120   0.2646   0.5875   0.3356   4.5190   1.8458   7.1778   2.1612 -2.658829 2.842153 
1 1 1   30    3   49 o   3.9848   1.2167   0.0130   0.1779   0.0594   0.2363  -0.0478   0.2704   4.0686   1.7103   3.9011   1.7310 0.1675088 2.433443 
1 1 1   30    3   50 o   10.912   0.7313   1.2330   0.1590   1.2036   0.2148   1.2685   0.2365   10.783   0.9959   11.041   1.0711 -0.2575722 1.462549 
1 1 1   30    3   51 f   4.5409   1.2750   0.1695   0.1717   0.1680   0.2599   0.1707   0.2287   4.6071   1.8496   4.4748   1.7555 0.1322770 2.550038 
1 1 1   30    3   52 f   4.2147   1.1654   0.1549   0.1422   0.1513   0.1966   0.1589   0.2060   4.1712   1.6292   4.2582   1.6668 -0.8700180E-01 2.330794 
1 1 1   30    3   53 o   17.086   0.4138   2.9983   0.1388   2.8592   0.2151   3.0975   0.1816   16.709   0.6438   17.463   0.5201 -0.7540112 0.8275926 
1 1 1   30    3   54 o   8.4070   0.6518   0.7388   0.1090   0.8529   0.1633   0.6472   0.1463   8.9928   0.9080   7.8211   0.9353 1.171724 1.303552 
1 1 1   30    3   55 o   3.8433   0.9680   0.1610   0.0938   0.1502   0.1386   0.1701   0.1274   3.7815   1.3925   3.9050   1.3449 -0.1234198 1.935912 
1 1 1   30    3   56 o   3.7019   1.0029   0.1448   0.1017   0.1391   0.1691   0.1480   0.1272   3.7441   1.4966   3.6598   1.3354 0.8431935E-01 2.005742 
1 1 1   30    3   57 o   3.0312   0.9045   0.0624   0.0925   0.0317   0.1547   0.0796   0.1155   3.0245   1.3289   3.0379   1.2273 -0.1345634E-01 1.808936 
1 1 1   30    3   58 f   6.9149   0.4895   0.4854   0.0391   0.4806   0.0410   0.5332   0.1294   6.8943   0.2971   6.9355   0.9328 -0.4114723E-01 0.9789963 
1 1 1   30    3   59 o   5.1313   0.8543   0.3267   0.0878   0.2399   0.1270   0.4063   0.1216   4.3534   1.3334   5.9091   1.0684 -1.555693 1.708614 
1 1 1   30    3   60 o   2.6712   0.8089   0.0239   0.0779   0.0641   0.1136  -0.0117   0.1070   2.9229   1.2043   2.4195   1.0803 0.5033965 1.617785 
1 1 1   30    3   61 o   3.3115   0.7765   0.1258   0.0614   0.1562   0.0838   0.0904   0.0904   3.6409   1.0763   2.9820   1.1194 0.6588881 1.552935 
1 1 1   30    3   62 o   3.5605   0.7618   0.1487   0.0587   0.1458   0.0794   0.1522   0.0870   3.5314   1.0491   3.5895   1.1048 -0.5804873E-01 1.523594 
1 1 1   30    3   63 o   4.0489   0.6618   0.1868   0.0525   0.1711   0.0713   0.2053   0.0775   3.8628   0.9318   4.2350   0.9400 -0.3722293 1.323532 
1 1 1   30    3   64 o   3.2579   0.7309   0.1230   0.0541   0.1000   0.0834   0.1397   0.0711   3.0407   1.0840   3.4750   0.9806 -0.4342921 1.461734 
1 1 1   30    3   65 f   2.0121   0.6382  -0.0180   0.0514  -0.0064   0.0843  -0.0248   0.0648   2.2012   0.9730   1.8230   0.8260 0.3782876 1.276304 
1 1 1   30    3   66 o   2.9650   0.6032   0.0973   0.0376   0.0851   0.0503   0.1129   0.0566   2.7704   0.8370   3.1596   0.8687 -0.3891470 1.206309 
1 1 1   30    4    0 f   91.446   0.8758   83.709   2.2643   83.709   2.2643   83.709   2.2643   91.446   1.2386   91.446   1.2386 0.000000 0.000000 
1 1 1   30    4    1 f   54.811   1.0813   30.027   1.1756   29.642   1.5607   30.531   1.7874   54.411   1.4342   55.211   1.6187 -0.7998734 2.162664 
1 1 1   30    4    2 o   69.689   0.8845   48.578   1.2322   49.762   1.7746   47.476   1.7123   70.508   1.2585   68.870   1.2431 1.637337 1.768939 
1 1 1   30    4    3 o   57.973   0.9747   33.711   1.1280   35.650   1.5816   31.704   1.6091   59.676   1.3252   56.271   1.4298 3.404633 1.949449 
1 1 1   30    4    4 o   71.946   0.8814   51.719   1.2672   54.263   1.8389   49.418   1.7485   73.628   1.2488   70.264   1.2442 3.363136 1.762861 
1 1 1   30    4    5 o  108.822   0.8755  118.480   1.9045  120.218   2.7450  116.867   2.6444  109.590   1.2524  108.054   1.2237 1.535545 1.750961 
1 1 1   30    4    6 o   81.704   0.9154   66.864   1.4947   65.663   2.1434   68.000   2.0855   80.987   1.3233   82.420   1.2652 -1.432739 1.830794 
1 1 1   30    4    7 o   68.582   0.8987   47.087   1.2327   46.658   1.7473   47.512   1.7393   68.271   1.2797   68.893   1.2623 -0.6224289 1.797492 
1 1 1   30    4    8 o   66.656   0.9036   44.481   1.2043   44.315   1.7220   44.640   1.6847   66.533   1.2941   66.778   1.2614 -0.2454453 1.807209 
1 1 1   30    4    9 o   50.104   1.1748   25.158   1.1602   25.192   1.5180   25.111   1.7992   50.152   1.5134   50.056   1.7972 0.9599686E-01 2.349547 
1 1 1   30    4   10 o   33.149   1.4858   11.071   0.9808   11.881   1.3613   10.196   1.4142   34.422   1.9774   31.876   2.2183 2.546110 2.971678 
1 1 1   30    4   11 o  107.009   0.9113  114.705   1.9481  115.995   2.7004  113.305   2.8132  107.640   1.2544  106.379   1.3223 1.261887 1.822575 
1 1 1   30    4   12 f   17.873   2.6014   3.3201   0.9153   2.4330   1.2849   4.2340   1.3042   15.246   4.1170   20.500   3.1810 -5.253738 5.202779 
1 1 1   30    4   13 o  134.943   0.9754  182.400   2.6319  185.037   3.7023  179.706   3.7422  135.932   1.3618  133.954   1.3968 1.977524 1.950823 
1 1 1   30    4   14 o   28.403   1.6383   8.1709   0.9226   7.2356   1.3391   9.0162   1.2730   26.832   2.4953   29.973   2.1236 -3.140598 3.276613 
1 1 1   30    4   15 o   72.643   0.8614   52.654   1.2470   50.844   1.6817   54.866   1.8585   71.263   1.1799   74.023   1.2554 -2.759666 1.722856 
1 1 1   30    4   16 o   54.665   0.9954   30.053   1.0559   30.435   1.3444   29.438   1.7058   55.132   1.2193   54.198   1.5737 0.9337578 1.990775 
1 1 1   30    4   17 o   72.876   0.7503   53.168   1.0936   53.710   1.5432   52.621   1.5499   73.250   1.0534   72.502   1.0689 0.7475739 1.500696 
1 1 1   30    4   18 o  104.331   0.7457  108.953   1.5559  110.996   2.2139  106.958   2.1871  105.298   1.0513  103.364   1.0580 1.933922 1.491456 
1 1 1   30    4   19 o   23.482   1.4892   5.5399   0.6994   5.5844   0.9871   5.4950   0.9910   23.578   2.0933   23.387   2.1186 0.1908855 2.978355 
1 1 1   30    4   20 o   47.812   0.8272   22.891   0.7909   22.699   1.1089   23.090   1.1283   47.608   1.1646   48.015   1.1750 -0.4071159 1.654353 
1 1 1   30    4   21 o   43.513   0.8555   18.918   0.7434   20.448   1.0796   17.539   1.0250   45.183   1.1948   41.843   1.2248 3.339439 1.711039 
1 1 1   30    4   22 o   43.377   0.8479   18.839   0.7353   19.146   1.0592   18.553   1.0216   43.717   1.2114   43.037   1.1868 0.6800652 1.695888 
1 1 1   30    4   23 f   72.323   0.7135   52.329   1.0274   51.910   1.3857   52.840   1.5309   72.006   0.9622   72.639   1.0538 -0.6333618 1.426991 
1 1 1   30    4   24 o   16.560   1.9604   2.7975   0.6337   2.5147   0.8639   3.1268   0.9322   15.523   2.8905   17.596   2.6489 -2.072968 3.920727 
1 1 1   30    4   25 o   51.743   0.7464   26.810   0.7708   26.678   1.0547   26.961   1.1292   51.609   1.0218   51.877   1.0883 -0.2673836 1.492815 
1 1 1   30    4   26 o   66.846   0.6921   44.753   0.9249   44.700   1.2901   44.810   1.3268   66.806   0.9655   66.885   0.9918 -0.7891083E-01 1.384202 
1 1 1   30    4   27 o   58.305   0.7120   34.053   0.8299   33.990   1.1565   34.121   1.1917   58.250   0.9927   58.360   1.0210 -0.1091614 1.424058 
1 1 1   30    4   28 o   13.125   2.2994   1.8127   0.6026   2.1428   0.8797   1.5209   0.8271   14.229   3.1730   12.021   3.3287 2.207646 4.598757 
1 1 1   30    4   29 o   8.2762   2.2577   0.3539   0.5717   0.8685   0.7665  -0.2913   0.8583   9.6084   3.2998   6.9440   3.0823 2.664354 4.515453 
1 1 1   30    4   30 o   52.657   0.6923   27.826   0.7269   28.237   0.9942   27.354   1.0654   53.081   0.9365   52.234   1.0199 0.8465271 1.384596 
1 1 1   30    4   31 o   49.302   0.7324   24.382   0.7145   24.402   0.9444   24.357   1.0927   49.336   0.9571   49.269   1.1089 0.6672668E-01 1.464810 
1 1 1   30    4   32 o   8.7593   2.1216   0.6479   0.4837   1.1413   0.6766   0.1321   0.6918   10.435   3.0509   7.0835   2.9491 3.351686 4.243253 
1 1 1   30    4   33 o   22.893   1.0065   5.2681   0.4602   5.1560   0.6308   5.3957   0.6727   22.636   1.3933   23.150   1.4530 -0.5138359 2.013099 
1 1 1   30    4   34 o   19.138   1.1504   3.6991   0.4403   3.7127   0.6203   3.6852   0.6251   19.175   1.6176   19.101   1.6362 0.7327843E-01 2.300809 
1 1 1   30    4   35 o   23.783   0.8855   5.6969   0.4197   5.7066   0.5703   5.6855   0.6198   23.812   1.1975   23.754   1.3046 0.5831718E-01 1.770916 
1 1 1   30    4   36 o   33.975   0.6460   11.541   0.4379   10.893   0.5939   12.312   0.6481   32.938   0.9016   35.013   0.9254 -2.075775 1.292026 
1 1 1   30    4   37 o   7.4995   1.9390   0.4711   0.3836   0.3084   0.5301   0.6498   0.5556   6.8199   2.6731   8.1791   2.8095 -1.359216 3.877970 
1 1 1   30    4   38 o   31.350   0.7004   9.8640   0.4306   10.037   0.6821   9.7495   0.5552   31.559   1.0807   31.142   0.8914 0.4168224 1.400844 
1 1 1   30    4   39 o   10.694   1.5774   1.2160   0.3330   1.5073   0.4750   0.9345   0.4669   12.101   1.9626   9.2872   2.4700 2.813897 3.154804 
1 1 1   30    4   40 o   17.397   0.9147   3.0681   0.3182   2.9710   0.4443   3.1703   0.4558   17.114   1.2982   17.680   1.2889 -0.5666924 1.829373 
1 1 1   30    4   41 o   28.628   0.6115   8.2287   0.3473   8.0519   0.4606   8.4617   0.5287   28.284   0.8143   28.971   0.9125 -0.6870041 1.222949 
1 1 1   30    4   42 o   16.627   0.8458   2.8051   0.2810   2.9508   0.4084   2.6743   0.3872   17.035   1.1987   16.218   1.1936 0.8166008 1.691610 
1 1 1   30    4   43 o   5.0863   1.4791   0.0734   0.2518   0.2634   0.3574  -0.1137   0.3548   5.7648   2.2089   4.4078   1.9677 1.356989 2.958220 
1 1 1   30    4   44 o   24.600   0.5323   6.1043   0.2619   6.1976   0.3699   6.0105   0.3707   24.790   0.7461   24.409   0.7594 0.3807716 1.064568 
1 1 1   30    4   45 o   14.258   0.8771   2.0918   0.2497   2.1924   0.3493   1.9866   0.3570   14.623   1.1943   13.893   1.2849 0.7300110 1.754232 
1 1 1   30    4   46 o   7.6527   1.2887   0.6514   0.2121   0.9656   0.2941   0.3108   0.3062   9.6011   1.5316   5.7043   2.0729 3.896788 2.577373 
1 1 1   30    4   47 o   10.587   0.9659   1.1401   0.2011   0.8994   0.2628   1.4800   0.3123   9.2575   1.4195   11.917   1.3103 -2.659825 1.931761 
1 1 1   30    4   48 o   11.449   0.8755   1.3469   0.1937   1.2782   0.2419   1.4697   0.3234   11.108   1.0888   11.791   1.3714 -0.6831923 1.751022 
1 1 1   30    4   49 f   16.105   0.5100   2.6103   0.1623   2.4534   0.2112   2.8364   0.2536   15.538   0.6795   16.673   0.7606 -1.135019 1.019922 
1 1 1   30    4   50 o   14.472   0.5313   2.1389   0.1536   2.0156   0.2114   2.2769   0.2236   14.030   0.7532   14.913   0.7496 -0.8834162 1.062644 
1 1 1   30    4   51 o   6.1799   1.0081   0.4258   0.1314   0.2232   0.1807   0.6537   0.1916   4.5619   1.5987   7.7978   1.2285 -3.235895 2.016142 
1 1 1   30    4   52 o   5.7475   1.0873   0.3908   0.1299   0.2998   0.1861   0.4772   0.1813   5.0664   1.6245   6.4285   1.4456 -1.362035 2.174558 
1 1 1   30    4   53 o   6.5272   1.0254   0.4922   0.1313   0.6444   0.1957   0.3674   0.1771   7.5117   1.3516   5.5426   1.5423 1.969060 2.050751 
1 1 1   30    4   54 o   2.7544   0.8687  -0.0259   0.0983  -0.0670   0.1432   0.0108   0.1353   2.6179   1.1998   2.8909   1.2565 -0.2730098 1.737356 
1 1 1   30    4   55 o   2.5945   0.8195  -0.0229   0.0876   0.0160   0.1262  -0.0590   0.1216   2.7944   1.2141   2.3946   1.1010 0.3998172 1.638987 
1 1 1   30    4   56 o   3.6934   0.9272   0.1579   0.0862   0.1991   0.1287   0.1243   0.1162   4.0068   1.3522   3.3800   1.2691 0.6267681 1.854465 
1 1 1   30    4   57 o   2.9459   0.8398   0.0696   0.0783   0.0188   0.1188   0.1086   0.1042   2.6908   1.1735   3.2010   1.2017 -0.5101702 1.679647 
1 1 1   30    4   58 o   3.2149   0.8415   0.1045   0.0754   0.1627   0.1055   0.0439   0.1077   3.6831   1.2245   2.7466   1.1546 0.9365339 1.683001 
1 1 1   30    4   59 o   3.1198   0.8175   0.1030   0.0678   0.0964   0.0957   0.1096   0.0961   3.0610   1.1513   3.1786   1.1608 -0.1176014 1.634920 
1 1 1   30    4   60 o   2.5419   0.7443   0.0381   0.0622   0.0230   0.0873   0.0536   0.0885   2.4236   1.0302   2.6601   1.0745 -0.2364912 1.488569 
1 1 1   30    4   61 o   2.2152   0.6782  -0.0146   0.0593  -0.0866   0.0848   0.0544   0.0831   1.8077   0.8604   2.6227   1.0486 -0.8149613 1.356359 
1 1 1   30    4   62 o   4.4747   0.7136   0.2362   0.0625   0.1931   0.0920   0.2732   0.0853   4.0219   1.1090   4.9274   0.8985 -0.9054828 1.427290 
1 1 1   30    4   63 o   2.1469   0.6898  -0.0394   0.0643   0.0043   0.0989  -0.0714   0.0846   2.4255   1.0642   1.8682   0.8778 0.5573480 1.379526 
1 1 1   30    4   64 f   3.3463   0.7161   0.1298   0.0525   0.1110   0.0763   0.1466   0.0722   3.1363   1.0414   3.5563   0.9831 -0.4199712 1.432146 
1 1 1   30    4   65 o   2.8933   0.6711   0.0805   0.0512   0.0067   0.0725   0.1537   0.0722   2.1423   0.9253   3.6444   0.9722 -1.502136 1.342149 
1 1 1   30    5    0 o   7.7455   3.3427   0.5761   1.3553   0.5761   1.3553   0.5761   1.3553   7.7455   4.7273   7.7455   4.7273 0.000000 0.000000 
1 1 1   30    5    1 o   65.453   0.9279   42.883   1.2146   43.727   1.7326   42.067   1.7032   66.087   1.3108   64.820   1.3138 1.267059 1.855870 
1 1 1   30    5    2 o   86.473   0.8863   74.864   1.5327   74.258   2.1763   75.460   2.1589   86.125   1.2635   86.821   1.2433 -0.6960907 1.772612 
1 1 1   30    5    3 o  109.904   0.9947  121.014   2.1425  121.248   2.7683  120.665   3.3833  110.051   1.2577  109.756   1.5413 0.2954712 1.989337 
1 1 1   30    5    4 o   34.176   1.3927   11.699   0.9513   11.372   1.3161   12.057   1.3766   33.677   1.9540   34.675   1.9850 -0.9983482 2.785337 
1 1 1   30    5    5 o   84.981   0.8819   72.306   1.4983   72.551   2.0931   72.049   2.1458   85.130   1.2293   84.833   1.2647 0.2976685 1.763752 
1 1 1   30    5    6 o   70.120   0.9871   49.187   1.3818   48.422   1.8913   50.063   2.0238   69.539   1.3599   70.702   1.4312 -1.162895 1.974240 
1 1 1   30    5    7 f   92.770   0.9550   86.055   1.7621   85.022   2.3638   87.346   2.6436   92.151   1.2826   93.389   1.4154 -1.238266 1.910028 
1 1 1   30    5    8 o   28.026   1.7678   7.9789   0.9798   8.9424   1.3499   6.9063   1.4243   29.846   2.2616   26.206   2.7176 3.639565 3.535513 
1 1 1   30    5    9 o   69.076   1.0017   47.718   1.3588   47.413   1.7594   48.167   2.1391   68.813   1.2784   69.338   1.5425 -0.5246964 2.003404 
1 1 1   30    5   10 o   84.283   0.8938   71.182   1.5037   72.079   2.0704   70.182   2.1876   84.848   1.2200   83.717   1.3066 1.131363 1.787624 
1 1 1   30    5   11 o   63.816   0.9296   40.835   1.1818   40.153   1.7418   41.418   1.6089   63.316   1.3755   64.315   1.2508 -0.9986610 1.859121 
1 1 1   30    5   12 o   21.121   1.8938   4.4649   0.7959   5.1466   1.1686   3.8752   1.0870   22.621   2.5830   19.621   2.7701 3.000338 3.787535 
1 1 1   30    5   13 o   38.748   1.0966   14.972   0.8477   16.182   1.2534   13.952   1.1508   40.184   1.5596   37.313   1.5420 2.870438 2.193212 
1 1 1   30    5   14 o   61.028   0.7858   37.283   0.9590   38.189   1.3641   36.397   1.3485   61.762   1.1043   60.294   1.1183 1.467712 1.571614 
1 1 1   30    5   15 o   49.263   0.8668   24.285   0.8537   23.680   1.1859   24.937   1.2299   48.626   1.2194   49.900   1.2323 -1.273476 1.733683 
1 1 1   30    5   16 o   72.448   0.7244   52.543   1.0495   53.605   1.4890   51.494   1.4795   73.176   1.0174   71.720   1.0315 1.456841 1.448811 
1 1 1   30    5   17 o   97.226   0.7527   94.679   1.4595   95.119   1.9928   94.171   2.1434   97.474   1.0222   96.978   1.1051 0.4964371 1.505389 
1 1 1   30    5   18 o   59.405   0.7702   35.332   0.9135   35.250   1.2539   35.424   1.3334   59.334   1.0567   59.476   1.1210 -0.1414413 1.540498 
1 1 1   30    5   19 o   31.085   1.1802   9.6311   0.7311   8.9536   0.9844   10.464   1.0917   29.875   1.6475   32.294   1.6903 -2.419270 2.360371 
1 1 1   30    5   20 o  106.564   0.7486  113.768   1.5913  114.450   2.1765  112.985   2.3326  106.913   1.0179  106.216   1.0981 0.6976166 1.497257 
1 1 1   30    5   21 o   25.523   1.3223   6.5114   0.6726   6.1759   0.9059   6.9235   1.0040   24.797   1.8267   26.250   1.9124 -1.452425 2.644677 
1 1 1   30    5   22 o   44.721   0.8265   20.030   0.7380   19.891   1.0127   20.186   1.0776   44.558   1.1363   44.883   1.2005 -0.3249702 1.652997 
1 1 1   30    5   23 o   28.050   1.1417   7.9573   0.6355   8.5339   0.8678   7.2906   0.9332   29.162   1.4878   26.938   1.7321 2.224499 2.283386 
1 1 1   30    5   24 o   49.899   0.7401   24.949   0.7366   25.009   1.0058   24.880   1.0817   49.967   1.0065   49.831   1.0854 0.1354218 1.480216 
1 1 1   30    5   25 o   40.845   0.8113   16.784   0.6602   17.792   0.9139   15.685   0.9548   42.137   1.0844   39.554   1.2070 2.583126 1.622583 
1 1 1   30    5   26 o   45.209   0.7394   20.435   0.6669   19.875   0.9068   21.095   0.9841   44.538   1.0180   45.879   1.0725 -1.340839 1.478711 
1 1 1   30    5   27 o   87.032   0.6356   75.750   1.1042   74.010   1.5080   77.762   1.6213   85.959   0.8772   88.104   0.9201 -2.144623 1.271234 
1 1 1   30    5   28 o   16.950   1.7194   2.9822   0.5578   2.3417   0.7864   3.6308   0.7914   14.944   2.7328   18.956   2.0874 -4.011842 3.438842 
1 1 1   30    5   29 o   11.020   2.2468   1.2724   0.5310   1.5587   0.7449   0.9766   0.7571   12.101   3.0712   9.9381   3.2803 2.162982 4.493655 
1 1 1   30    5   30 o   14.624   1.9210   2.2498   0.5443   1.9611   0.7994   2.4992   0.7431   13.567   3.0244   15.681   2.3693 -2.114196 3.841953 
1 1 1   30    5   31 o   32.683   0.8680   10.731   0.5674   10.717   0.8011   10.746   0.8037   32.660   1.2265   32.705   1.2287 -0.4479599E-01 1.736087 
1 1 1   30    5   32 o   12.941   2.0405   1.7728   0.5142   1.5632   0.6962   2.0244   0.7628   12.091   2.9099   13.792   2.8613 -1.700945 4.081059 
1 1 1   30    5   33 o   12.190   1.9498   1.5884   0.4674   1.2403   0.6502   1.9608   0.6725   10.768   2.9380   13.613   2.5641 -2.844466 3.899574 
1 1 1   30    5   34 o   13.061   1.6370   1.7812   0.4110   2.3478   0.6010   1.2833   0.5634   15.182   1.9795   10.941   2.6079 4.241179 3.274077 
1 1 1   30    5   35 o   42.690   0.5659   18.282   0.4831   18.046   0.6777   18.526   0.6890   42.410   0.7990   42.970   0.8017 -0.5599442 1.131873 
1 1 1   30    5   36 o   38.409   0.5725   14.805   0.4397   15.052   0.6305   14.571   0.6134   38.720   0.8141   38.098   0.8050 0.6214218 1.144957 
1 1 1   30    5   37 o   15.329   1.2296   2.4206   0.3725   2.2298   0.5576   2.5744   0.5005   14.749   1.8903   15.908   1.5732 -1.158658 2.459270 
1 1 1   30    5   38 o   25.041   0.6971   6.3178   0.3491   6.2078   0.4903   6.4309   0.4971   24.820   0.9876   25.263   0.9839 -0.4425964 1.394114 
1 1 1   30    5   39 o   29.672   0.5789   8.8564   0.3432   8.3095   0.4816   9.4202   0.4890   28.737   0.8380   30.606   0.7989 -1.868887 1.157800 
1 1 1   30    5   40 o   6.5420   1.6748   0.3870   0.2843   0.4690   0.3992   0.3024   0.4051   6.8991   2.3802   6.1848   2.3568 0.7143726 3.349606 
1 1 1   30    5   41 f   10.351   1.2893   1.1310   0.2606   1.0276   0.3650   1.2384   0.3721   9.7650   1.9379   10.937   1.7010 -1.172114 2.578559 
1 1 1   30    5   42 o   12.522   1.0376   1.6117   0.2596   1.7119   0.3760   1.5205   0.3588   12.895   1.4579   12.149   1.4769 0.7469120 2.075250 
1 1 1   30    5   43 f   9.4759   1.3483   0.9782   0.2466   0.8676   0.3450   1.0937   0.3527   8.8850   1.9912   10.067   1.8185 -1.181828 2.696678 
1 1 1   30    5   44 o   16.850   0.6990   2.8912   0.2353   2.9348   0.3272   2.8445   0.3387   16.989   0.9630   16.711   1.0133 0.2780285 1.397920 
1 1 1   30    5   45 o   7.0598   1.4295   0.5394   0.2251   0.2954   0.3130   0.8005   0.3238   5.6474   2.0906   8.4722   1.9501 -2.824799 2.858952 
1 1 1   30    5   46 o   18.059   0.5664   3.3212   0.2041   3.4738   0.2837   3.1575   0.2938   18.502   0.7666   17.616   0.8339 0.8859234 1.132705 
1 1 1   30    5   47 o   7.7120   1.1923   0.6620   0.1790   0.5615   0.2435   0.7801   0.2640   7.0429   1.7374   8.3811   1.6334 -1.338209 2.384610 
1 1 1   30    5   48 o   4.3777   1.2611   0.1214   0.1716   0.1103   0.2224   0.1377   0.2698   4.1815   1.6976   4.5740   1.8655 -0.3925371 2.522238 
1 1 1   30    5   49 o   4.3106   1.1653   0.1510   0.1462   0.2552   0.2048   0.0429   0.2087   4.8809   1.7027   3.7403   1.5914 1.140536 2.330583 
1 1 1   30    5   50 o   9.7809   0.6899   1.0001   0.1348   0.9599   0.1857   1.0450   0.1960   9.5760   0.9696   9.9858   0.9816 -0.4098320 1.379755 
1 1 1   30    5   51 o   10.131   0.5867   1.0660   0.1187   1.0498   0.1626   1.0844   0.1736   10.059   0.8082   10.203   0.8508 -0.1444635 1.173455 
1 1 1   30    5   52 o   4.2216   1.0641   0.1534   0.1270  -0.0120   0.1756   0.3347   0.1839   3.1652   1.4010   5.2780   1.6021 -2.112788 2.128271 
1 1 1   30    5   53 o   10.598   0.4927   1.1480   0.1017   1.0926   0.1285   1.2407   0.1662   10.299   0.6240   10.897   0.7627 -0.5972357 0.9854068 
1 1 1   30    5   54 o   4.9694   0.9463   0.2931   0.0974   0.3860   0.1466   0.2195   0.1304   5.6687   1.3169   4.2702   1.3592 1.398510 1.892535 
1 1 1   30    5   55 o   3.3384   0.8349   0.1088   0.0758   0.0243   0.1047   0.2020   0.1099   2.6079   1.1189   4.0689   1.2394 -1.460950 1.669750 
1 1 1   30    5   56 o   3.1531   0.8681   0.0986   0.0784   0.0963   0.1188   0.1004   0.1045   3.1729   1.2586   3.1333   1.1961 0.3961730E-01 1.736299 
1 1 1   30    5   57 o   4.3458   0.7841   0.2357   0.0703   0.1617   0.1106   0.2857   0.0910   3.6757   1.2538   5.0160   0.9418 -1.340303 1.568120 
1 1 1   30    5   58 f   2.8696   0.7569   0.0828   0.0554   0.0887   0.0654   0.0678   0.1046   2.8532   0.9640   2.8861   1.1672 -0.3288078E-01 1.513844 
1 1 1   30    5   59 o   2.2217   0.7124  -0.0285   0.0683  -0.0268   0.0973  -0.0302   0.0960   2.2378   1.0134   2.2056   1.0017 0.3219295E-01 1.424879 
1 1 1   30    5   60 o   2.9775   0.7500   0.0847   0.0610   0.1500   0.0863   0.0196   0.0861   3.5667   1.1005   2.3884   1.0194 1.178328 1.500072 
1 1 1   30    5   61 o   2.3822   0.7111   0.0245   0.0581   0.0251   0.0803   0.0239   0.0842   2.3660   0.9959   2.3983   1.0153 -0.3230762E-01 1.422260 
1 1 1   30    5   62 o   2.9746   0.6616   0.0897   0.0495   0.0206   0.0696   0.1607   0.0705   2.2118   0.9288   3.7375   0.9424 -1.525757 1.323173 
1 1 1   30    5   63 o   2.1965   0.6408   0.0210   0.0468   0.0501   0.0662  -0.0082   0.0663   2.4377   0.9467   1.9553   0.8637 0.4823750 1.281506 
1 1 1   30    5   64 o   2.0746   0.6145   0.0127   0.0436   0.0392   0.0634  -0.0111   0.0600   2.3066   0.9183   1.8425   0.8168 0.4641399 1.229011 
1 1 1   30    6    0 o  131.605   1.2970  173.537   4.8260  173.537   4.8260  173.537   4.8260  131.605   1.8343  131.605   1.8343 0.000000 0.000000 
1 1 1   30    6    1 o   65.125   0.9360   42.421   1.2183   43.848   1.7644   41.121   1.6844   66.170   1.3332   64.081   1.3143 2.088860 1.872098 
1 1 1   30    6    2 o   49.717   1.0806   24.619   1.0712   22.376   1.4549   27.275   1.5830   47.257   1.5393   52.176   1.5170 -4.918602 2.161193 
1 1 1   30    6    3 o  161.445   1.1276  261.185   3.6406  264.154   5.1623  258.248   5.1351  162.359   1.5898  160.531   1.5994 1.827164 2.255108 
1 1 1   30    6    4 o   33.683   1.6262   11.588   1.0580   12.217   1.3541   10.601   1.6951   34.898   1.9400   32.467   2.6106 2.431492 3.252479 
1 1 1   30    6    5 o  104.073   0.9725  108.308   2.0203  105.789   2.7606  111.214   2.9647  102.775   1.3430  105.370   1.4068 -2.594276 1.944950 
1 1 1   30    6    6 f   50.006   1.1481   24.984   1.1457   23.940   1.5582   26.212   1.6903   48.875   1.5941   51.137   1.6527 -2.262337 2.296194 
1 1 1   30    6    7 o   54.139   1.1050   29.537   1.1830   30.586   1.5763   28.184   1.7901   55.255   1.4264   53.022   1.6880 2.233219 2.209987 
1 1 1   30    6    8 o   26.904   1.6870   7.2527   0.8997   7.1113   1.1902   7.4413   1.3742   26.607   2.2366   27.201   2.5261 -0.5936565 3.373952 
1 1 1   30    6    9 o   28.473   1.6203   8.0307   0.9124   7.4215   1.1884   8.9054   1.4241   27.182   2.1859   29.763   2.3923 -2.580954 3.240589 
1 1 1   30    6   10 o   76.509   0.8574   58.616   1.3119   58.402   1.8417   58.836   1.8693   76.369   1.2058   76.650   1.2193 -0.2816162 1.714853 
1 1 1   30    6   11 o   15.533   2.6326   2.5217   0.8107   2.0889   1.1082   3.0199   1.1890   14.117   3.8287   16.949   3.6144 -2.831934 5.265206 
1 1 1   30    6   12 o   84.939   0.7649   72.223   1.2974   72.068   1.7860   72.397   1.8879   84.845   1.0525   85.033   1.1101 -0.1877823 1.529745 
1 1 1   30    6   13 o   59.843   0.8148   35.888   0.9717   36.169   1.3218   35.557   1.4333   60.102   1.0997   59.584   1.2027 0.5177536 1.629671 
1 1 1   30    6   14 o   88.209   0.7677   77.976   1.3511   78.924   1.8543   76.903   1.9726   88.786   1.0442   87.633   1.1255 1.152702 1.535300 
1 1 1   30    6   15 o   99.399   0.7597   98.900   1.5084   98.306   2.0801   99.559   2.1906   99.087   1.0496   99.711   1.0985 -0.6236572 1.519309 
1 1 1   30    6   16 o   11.088   2.6688   1.1533   0.7053   1.1174   0.9452   1.1984   1.0594   10.853   3.6652   11.322   3.8803 -0.4692850 5.337623 
1 1 1   30    6   17 o   16.237   2.1821   2.7474   0.6870   2.9829   0.9270   2.4604   1.0232   17.195   2.6954   15.279   3.4324 1.915840 4.364283 
1 1 1   30    6   18 o   34.368   1.0471   11.836   0.7180   11.728   0.9799   11.963   1.0551   34.201   1.4326   34.535   1.5275 -0.3345413 2.094187 
1 1 1   30    6   19 o   8.1988   2.4044   0.1524   0.6486  -0.0399   0.8835   0.3771   0.9552   7.5840   3.2520   8.8137   3.5425 -1.229716 4.808812 
1 1 1   30    6   20 o   71.381   0.7057   51.022   1.0074   51.582   1.4353   50.479   1.4144   71.767   1.0000   70.996   0.9961 0.7709732 1.411449 
1 1 1   30    6   21 o   33.245   1.0343   11.089   0.6868   11.881   0.9808   10.327   0.9620   34.413   1.4250   32.077   1.4994 2.335659 2.068587 
1 1 1   30    6   22 o   73.420   0.6668   53.983   0.9791   55.007   1.3901   52.976   1.3793   74.112   0.9378   72.729   0.9482 1.382477 1.333668 
1 1 1   30    6   23 o   76.762   0.6590   59.000   1.0112   58.527   1.4068   59.505   1.4546   76.446   0.9201   77.078   0.9436 -0.6324768 1.317936 
1 1 1   30    6   24 o   10.949   2.3739   1.2228   0.5747   1.4458   0.8104   0.9971   0.8152   11.738   3.3097   10.160   3.4039 1.578658 4.747701 
1 1 1   30    6   25 o   14.126   2.0539   2.0898   0.5706   1.6254   0.8075   2.5529   0.8063   12.384   3.2279   15.869   2.5405 -3.485713 4.107704 
1 1 1   30    6   26 o   28.900   1.0006   8.3893   0.5780   8.0139   0.8099   8.7789   0.8252   28.240   1.4340   29.561   1.3957 -1.321112 2.001137 
1 1 1   30    6   27 o   15.416   1.6933   2.4128   0.5220   2.3493   0.7364   2.4769   0.7399   15.210   2.4209   15.622   2.3681 -0.4126406 3.386566 
1 1 1   30    6   28 o   34.501   0.8108   11.948   0.5594   12.022   0.7905   11.874   0.7918   34.608   1.1421   34.394   1.1511 0.2145844 1.621555 
1 1 1   30    6   29 o   28.616   0.9778   8.2159   0.5571   8.4500   0.8331   8.0266   0.7492   28.977   1.4375   28.255   1.3258 0.7221298 1.955541 
1 1 1   30    6   30 o   58.790   0.6063   34.645   0.7128   34.791   1.0196   34.505   0.9968   58.910   0.8654   58.670   0.8495 0.2398262 1.212647 
1 1 1   30    6   31 o   10.851   2.0972   1.2601   0.4682   1.1913   0.6847   1.3205   0.6416   10.596   3.0600   11.107   2.8688 -0.5113277 4.194450 
1 1 1   30    6   32 o   7.5747   2.0927   0.3817   0.4625   0.5379   0.5965   0.1463   0.7322   7.9048   2.8912   7.2446   3.0262 0.6602516 4.185342 
1 1 1   30    6   33 o   19.815   1.1186   3.9755   0.4432   3.9608   0.6202   3.9909   0.6336   19.780   1.5678   19.850   1.5958 -0.7074547E-01 2.237112 
1 1 1   30    6   34 o   10.797   1.8975   1.2595   0.4093   1.3946   0.5791   1.1246   0.5785   11.382   2.5997   10.213   2.7646 1.168730 3.794956 
1 1 1   30    6   35 o   22.084   0.8713   4.9639   0.3817   4.3943   0.5522   5.4850   0.5281   20.844   1.3246   23.323   1.1322 -2.478981 1.742558 
1 1 1   30    6   36 o   16.093   1.0648   2.6329   0.3427   2.6063   0.4812   2.6604   0.4881   16.010   1.5029   16.175   1.5087 -0.1643391 2.129535 
1 1 1   30    6   37 o   19.086   0.9280   3.7275   0.3504   3.1535   0.5010   4.2772   0.4903   17.611   1.4224   20.561   1.1923 -2.949532 1.855983 
1 1 1   30    6   38 o   7.1688   1.7121   0.5133   0.2925   0.5822   0.4164   0.4462   0.4111   7.4951   2.4325   6.8426   2.4101 0.6525016 3.424287 
1 1 1   30    6   39 o   13.495   1.0307   1.8630   0.2782   1.8326   0.3927   1.8937   0.3941   13.382   1.4671   13.608   1.4481 -0.2253609 2.061435 
1 1 1   30    6   40 o   12.019   1.1107   1.4997   0.2650   1.6655   0.3692   1.3236   0.3805   12.736   1.4496   11.302   1.6832 1.433815 2.221368 
1 1 1   30    6   41 o   8.1224   1.5283   0.7277   0.2531   0.6692   0.3544   0.7885   0.3615   7.7955   2.1858   8.4494   2.1367 -0.6538801 3.056687 
1 1 1   30    6   42 o   18.667   0.6704   3.5359   0.2502   3.5896   0.3525   3.4813   0.3553   18.813   0.9369   18.521   0.9592 0.2923222 1.340844 
1 1 1   30    6   43 o   16.367   0.7254   2.7201   0.2363   2.6229   0.3167   2.8421   0.3549   16.050   0.9866   16.683   1.0637 -0.6329460 1.450841 
1 1 1   30    6   44 o   4.9946   1.3858   0.1791   0.2040   0.2512   0.2858   0.1043   0.2913   5.3162   1.9916   4.6730   1.9275 0.6431947 2.771637 
1 1 1   30    6   45 o   6.0023   1.4056   0.3860   0.1989   0.4770   0.2861   0.3009   0.2767   6.5134   2.0027   5.4913   1.9728 1.022069 2.811191 
1 1 1   30    6   46 o   12.289   0.7276   1.5527   0.1782   1.4750   0.2398   1.6484   0.2662   11.958   1.0027   12.621   1.0546 -0.6629419 1.455185 
1 1 1   30    6   47 o   4.3932   1.2088   0.1215   0.1625  -0.0305   0.2257   0.2852   0.2342   3.6002   1.5915   5.1862   1.8198 -1.585970 2.417557 
1 1 1   30    6   48 o   5.0607   1.2204   0.2706   0.1504   0.1848   0.2036   0.3738   0.2232   4.4390   1.6770   5.6825   1.7734 -1.243554 2.440755 
1 1 1   30    6   49 o   7.0461   0.9736   0.5539   0.1341   0.4450   0.1874   0.6681   0.1920   6.2070   1.5197   7.8851   1.2174 -1.678124 1.947208 
1 1 1   30    6   50 o   5.7244   1.0476   0.3816   0.1213   0.3392   0.1690   0.4267   0.1742   5.3839   1.5091   6.0648   1.4534 -0.6808257 2.095126 
1 1 1   30    6   51 o   4.2939   1.0818   0.1990   0.1195   0.1371   0.1732   0.2554   0.1651   3.8995   1.5279   4.6883   1.5320 -0.7888386 2.163633 
1 1 1   30    6   52 o   2.6520   0.8598  -0.0670   0.1035  -0.0852   0.1459  -0.0487   0.1468   2.5775   1.1932   2.7264   1.2383 -0.1488848 1.719643 
1 1 1   30    6   53 o   6.5371   0.6612   0.4598   0.0859   0.4339   0.1140   0.4938   0.1306   6.3452   0.8986   6.7289   0.9703 -0.3837414 1.322464 
1 1 1   30    6   54 o   3.6464   0.9485   0.1535   0.0917   0.1256   0.1376   0.1758   0.1229   3.4726   1.3618   3.8202   1.3206 -0.3475342 1.896914 
1 1 1   30    6   55 o   4.6045   0.8680   0.2649   0.0832   0.2035   0.1222   0.3179   0.1136   4.0415   1.3178   5.1675   1.1302 -1.125998 1.736037 
1 1 1   30    6   56 o   3.9725   0.8989   0.1944   0.0808   0.2056   0.1142   0.1832   0.1143   4.0758   1.2678   3.8692   1.2748 0.2066295 1.797845 
1 1 1   30    6   57 o   3.7015   0.8325   0.1647   0.0695   0.1490   0.1049   0.1770   0.0928   3.5564   1.2211   3.8467   1.1319 -0.2903504 1.664971 
1 1 1   30    6   58 o   3.3476   0.7860   0.1238   0.0606   0.1625   0.0969   0.0990   0.0777   3.6859   1.1711   3.0092   1.0487 0.6766465 1.572039 
1 1 1   30    6   59 o   2.8386   0.7579   0.0684   0.0628   0.0083   0.0891   0.1276   0.0885   2.3465   1.0200   3.3306   1.1213 -0.9841731 1.515773 
1 1 1   30    6   60 o   5.5410   0.4537   0.3197   0.0493   0.2440   0.0666   0.4117   0.0734   4.7978   0.6943   6.2841   0.5843 -1.486360 0.9074287 
1 1 1   30    6   61 o   3.5783   0.6484   0.1458   0.0477   0.1031   0.0663   0.1917   0.0688   3.0282   0.9694   4.1285   0.8614 -1.100321 1.296796 
1 1 1   30    6   62 f   2.3368   0.6503   0.0407   0.0451   0.0597   0.0645   0.0226   0.0630   2.5232   0.9462   2.1505   0.8924 0.3727565 1.300645 
1 1 1   30    6   63 o   3.0504   0.6110   0.1048   0.0390   0.0970   0.0549   0.1126   0.0555   2.9424   0.8715   3.1584   0.8567 -0.2160511 1.222025 
1 1 1   30    7    0 o   65.916   0.8949   43.532   1.6671   43.532   1.6671   43.532   1.6671   65.916   1.2656   65.916   1.2656 0.000000 0.000000 
1 1 1   30    7    1 o   24.005   1.9398   5.7123   0.9238   6.7028   1.4121   4.9711   1.2215   25.796   2.7370   22.214   2.7494 3.581409 3.879505 
1 1 1   30    7    2 o   56.058   1.0917   31.498   1.2238   32.109   1.7350   30.894   1.7266   56.599   1.5327   55.517   1.5550 1.082756 2.183389 
1 1 1   30    7    3 f   34.392   1.4304   11.873   0.9838   12.155   1.4033   11.599   1.3795   34.795   2.0165   33.988   2.0294 0.8063774 2.860901 
1 1 1   30    7    4 o   52.161   1.0776   27.273   1.1240   27.150   1.6005   27.392   1.5789   52.045   1.5376   52.278   1.5101 -0.2337685 2.155166 
1 1 1   30    7    5 o   50.248   1.0841   25.322   1.0886   25.658   1.5149   24.963   1.5655   50.597   1.4970   49.900   1.5686 0.6960487 2.168296 
1 1 1   30    7    6 o   39.478   1.2611   15.639   0.9950   14.891   1.4012   16.399   1.4133   38.523   1.8186   40.432   1.7478 -1.908920 2.522287 
1 1 1   30    7    7 o   32.179   1.3884   10.393   0.8907   10.342   1.2106   10.453   1.3150   32.099   1.8858   32.260   2.0382 -0.1615715 2.776760 
1 1 1   30    7    8 o   26.957   1.6213   7.3816   0.8642   7.9745   1.1698   6.6693   1.2822   28.174   2.0761   25.740   2.4908 2.434523 3.242562 
1 1 1   30    7    9 o  120.540   0.8700  145.491   2.0970  143.122   2.9304  147.977   3.0022  119.535   1.2257  121.544   1.2350 -2.009056 1.740026 
1 1 1   30    7   10 o   42.845   1.0480   18.442   0.8961   19.435   1.2514   17.397   1.2837   44.035   1.4209   41.655   1.5409 2.380283 2.096019 
1 1 1   30    7   11 o   22.897   1.7684   5.2768   0.8031   4.4068   1.1102   6.2314   1.1630   20.908   2.6550   24.885   2.3368 -3.976938 3.536842 
1 1 1   30    7   12 o  101.818   0.8445  103.783   1.7137  103.136   2.3247  104.552   2.5363  101.478   1.1454  102.159   1.2413 -0.6808243 1.689067 
1 1 1   30    7   13 o   36.403   1.0937   13.313   0.7943   13.675   1.0943   12.911   1.1547   36.930   1.4816   35.876   1.6093 1.054493 2.187449 
1 1 1   30    7   14 o   7.3604   2.3143  -0.4214   0.6981  -0.0351   0.9615  -0.8521   1.0152   7.9293   3.3959   6.7915   3.1452 1.137875 4.628679 
1 1 1   30    7   15 o   37.086   1.0363   13.765   0.7670   13.392   1.0460   14.199   1.1281   36.545   1.4311   37.626   1.4991 -1.080261 2.072536 
1 1 1   30    7   16 o   8.6084   2.4088   0.1657   0.6813   0.9626   0.9414  -0.7105   0.9871   10.353   3.6471   6.8637   3.1478 3.489333 4.817647 
1 1 1   30    7   17 o   67.178   0.7367   45.199   0.9896   45.000   1.3871   45.405   1.4123   67.028   1.0347   67.327   1.0489 -0.2989349 1.473354 
1 1 1   30    7   18 o   60.754   0.7396   36.963   0.8985   36.465   1.2534   37.490   1.2887   60.334   1.0387   61.175   1.0533 -0.8408318 1.479300 
1 1 1   30    7   19 o   65.110   0.7335   42.422   0.9537   41.666   1.3080   43.281   1.3935   64.494   1.0141   65.726   1.0600 -1.232597 1.466988 
1 1 1   30    7   20 o   8.8987   2.4039   0.5327   0.6079   0.8125   0.8487   0.2379   0.8711   9.6520   3.4565   8.1455   3.3418 1.506550 4.807783 
1 1 1   30    7   21 o   41.429   0.8388   17.159   0.6938   16.407   0.9480   18.028   1.0181   40.454   1.1717   42.403   1.2005 -1.949112 1.677567 
1 1 1   30    7   22 o   43.115   0.8036   18.629   0.6927   18.066   0.9694   19.217   0.9902   42.448   1.1419   43.781   1.1309 -1.332531 1.607103 
1 1 1   30    7   23 f   17.144   1.6948   2.9819   0.5782   2.6177   0.8113   3.3577   0.8242   16.067   2.5247   18.222   2.2617 -2.154776 3.389572 
1 1 1   30    7   24 o   75.939   0.6494   57.778   0.9861   57.379   1.3796   58.195   1.4099   75.672   0.9116   76.206   0.9251 -0.5338058 1.298768 
1 1 1   30    7   25 f   42.135   0.7590   17.807   0.6395   17.627   0.8980   17.991   0.9111   41.920   1.0710   42.350   1.0756 -0.4297714 1.517930 
1 1 1   30    7   26 o   14.420   1.8390   2.1539   0.5178   1.9342   0.7225   2.3859   0.7424   13.523   2.7667   15.317   2.4234 -1.793703 3.677977 
1 1 1   30    7   27 o   42.669   0.7032   18.261   0.6001   18.312   0.8507   18.211   0.8467   42.727   0.9954   42.610   0.9935 0.1171646 1.406391 
1 1 1   30    7   28 o   45.762   0.6540   20.994   0.5983   20.197   0.8385   21.821   0.8541   44.877   0.9342   46.648   0.9155 -1.771366 1.308006 
1 1 1   30    7   29 o   33.893   0.7598   11.537   0.5150   11.670   0.7331   11.407   0.7237   34.086   1.0754   33.701   1.0736 0.3851013 1.519577 
1 1 1   30    7   30 o   19.512   1.1476   3.8664   0.4461   3.5730   0.6417   4.1408   0.6206   18.781   1.7083   20.244   1.5329 -1.462505 2.295231 
1 1 1   30    7   31 o   21.718   1.0585   4.7635   0.4590   4.8529   0.6717   4.6852   0.6286   21.903   1.5334   21.533   1.4597 0.3702106 2.117091 
1 1 1   30    7   32 o   33.446   0.7312   11.249   0.4854   11.269   0.7332   11.233   0.6476   33.461   1.0955   33.431   0.9686 0.3099060E-01 1.462340 
1 1 1   30    7   33 o   8.9114   2.0314   0.7552   0.4220   1.1831   0.6495   0.4425   0.5552   10.445   2.9687   7.3774   2.7735 3.067938 4.062719 
1 1 1   30    7   34 o   38.950   0.5916   15.227   0.4598   14.975   0.6274   15.519   0.6760   38.608   0.8125   39.291   0.8602 -0.6835556 1.183259 
1 1 1   30    7   35 o   28.586   0.7058   8.2397   0.4033   8.5370   0.5692   7.9400   0.5715   29.108   0.9777   28.063   1.0183 1.045017 1.411644 
1 1 1   30    7   36 f   6.9373   1.8537   0.3655   0.3689   0.0537   0.5578   0.6079   0.4919   6.1006   2.5988   7.7741   2.6440 -1.673557 3.707379 
1 1 1   30    7   37 o   19.494   0.7712   3.8462   0.3001   3.5477   0.4211   4.1544   0.4279   18.718   1.1248   20.271   1.0555 -1.552437 1.542498 
1 1 1   30    7   38 o   14.098   1.0247   2.0759   0.2802   1.5116   0.3972   2.6349   0.3953   12.105   1.6405   16.091   1.2284 -3.985415 2.049423 
1 1 1   30    7   39 o   19.898   0.7655   3.9684   0.2997   3.7442   0.3858   4.3093   0.4758   19.220   1.0038   20.575   1.1562 -1.354666 1.531098 
1 1 1   30    7   40 o   4.8371   1.4478   0.0271   0.2478   0.1692   0.3450  -0.1243   0.3562   5.2983   2.1293   4.3760   1.9621 0.9223218 2.895514 
1 1 1   30    7   41 o   12.478   0.9301   1.5936   0.2307   1.3677   0.3147   1.8563   0.3393   11.513   1.3666   13.443   1.2621 -1.930486 1.860239 
1 1 1   30    7   42 o   5.3633   1.4303   0.2385   0.2145   0.3437   0.2953   0.1210   0.3122   5.8486   2.0445   4.8780   2.0008 0.9706469 2.860599 
1 1 1   30    7   43 o   24.787   0.4543   6.2012   0.2252   6.1121   0.3190   6.2897   0.3179   24.608   0.6481   24.967   0.6367 -0.3589859 0.9085670 
1 1 1   30    7   44 o   4.3197   1.2693   0.0825   0.1811   0.1093   0.2586   0.0567   0.2536   4.4483   1.8223   4.1911   1.7674 0.2572098 2.538600 
1 1 1   30    7   45 f   13.739   0.6704   1.9383   0.1840   2.0461   0.2674   1.8414   0.2536   14.101   0.9482   13.377   0.9480 0.7240067 1.340821 
1 1 1   30    7   46 o   10.827   0.7887   1.2051   0.1692   1.0357   0.2232   1.4346   0.2597   9.9444   1.1221   11.710   1.1087 -1.765940 1.577430 
1 1 1   30    7   47 o   5.8381   1.2003   0.3959   0.1485   0.4075   0.2128   0.3850   0.2072   5.9142   1.7054   5.7620   1.6894 0.1522264 2.400507 
1 1 1   30    7   48 o   5.5902   1.1745   0.3656   0.1413   0.4150   0.2042   0.3202   0.1957   5.9289   1.6582   5.2516   1.6639 0.6772704 2.349066 
1 1 1   30    7   49 o   7.5895   0.8075   0.6169   0.1222   0.5717   0.1658   0.6707   0.1810   7.2889   1.1371   7.8902   1.1467 -0.6012883 1.614966 
1 1 1   30    7   50 o   4.8746   1.0528   0.2802   0.1136   0.3262   0.1568   0.2292   0.1649   5.2619   1.4458   4.4872   1.5309 0.7746816 2.105694 
1 1 1   30    7   51 f   6.5221   0.7725   0.4648   0.0979   0.3970   0.1314   0.5495   0.1470   5.9246   1.1498   7.1196   1.0321 -1.195053 1.545087 
1 1 1   30    7   52 o   3.8557   0.8916   0.1532   0.0868   0.0486   0.1176   0.2783   0.1287   2.9113   1.2144   4.8002   1.3057 -1.888937 1.783162 
1 1 1   30    7   53 o   3.0210   0.8444   0.0561   0.0849   0.1587   0.1158  -0.0633   0.1249   3.6652   1.2801   2.3768   1.1016 1.288404 1.688860 
1 1 1   30    7   54 o   2.2991   0.7476  -0.0495   0.0790  -0.0748   0.1095  -0.0222   0.1140   2.1603   1.0119   2.4378   1.1007 -0.2774992 1.495183 
1 1 1   30    7   55 o   2.5034   0.7831  -0.0096   0.0799  -0.0762   0.1201   0.0433   0.1070   2.2694   1.0624   2.7374   1.1508 -0.4680543 1.566200 
1 1 1   30    7   56 o   2.6725   0.7617   0.0554   0.0624   0.0618   0.0830   0.0471   0.0945   2.6838   1.0563   2.6613   1.0976 0.2252483E-01 1.523336 
1 1 1   30    7   57 o   2.6775   0.7402   0.0361   0.0623   0.1260   0.0944  -0.0333   0.0829   3.3249   1.1564   2.0302   0.9244 1.294754 1.480442 
1 1 1   30    7   58 o   3.7104   0.6770   0.1463   0.0532   0.2488   0.0840   0.0772   0.0689   4.6813   0.9297   2.7395   0.9844 1.941781 1.353986 
1 1 1   30    7   59 o   2.1973   0.6703  -0.0029   0.0558  -0.0484   0.0785   0.0437   0.0795   1.8926   0.8758   2.5021   1.0151 -0.6094939 1.340649 
1 1 1   30    7   60 o   3.9908   0.5869   0.1778   0.0466   0.1064   0.0645   0.2557   0.0674   3.0665   0.9529   4.9151   0.6856 -1.848533 1.173898 
1 1 1   30    7   61 o   1.9256   0.6034  -0.0155   0.0470  -0.0433   0.0665   0.0123   0.0666   1.7422   0.8061   2.1091   0.8980 -0.3668284 1.206731 
1 1 1   30    7   62 o   2.4011   0.6345   0.0530   0.0412   0.0610   0.0580   0.0447   0.0586   2.4905   0.9026   2.3116   0.8920 0.1788120 1.269028 
1 1 1   30    8    0 o   83.570   0.8676   69.944   2.0498   69.944   2.0498   69.944   2.0498   83.570   1.2270   83.570   1.2270 0.000000 0.000000 
1 1 1   30    8    1 f   49.893   0.9919   24.953   0.9895   24.260   1.3980   25.648   1.4007   49.198   1.4208   50.588   1.3845 -1.390285 1.983750 
1 1 1   30    8    2 o   54.115   0.9297   29.353   1.0058   30.407   1.4216   28.298   1.4231   55.090   1.2903   53.141   1.3390 1.948860 1.859480 
1 1 1   30    8    3 o   44.101   1.0202   19.505   0.8991   19.769   1.2506   19.223   1.2934   44.412   1.4080   43.789   1.4768 0.6220627 2.040442 
1 1 1   30    8    4 o   71.713   0.8449   51.473   1.2110   50.458   1.6770   52.578   1.7505   70.976   1.1814   72.450   1.2081 -1.473625 1.689712 
1 1 1   30    8    5 o   55.918   0.9691   31.430   1.0734   32.043   1.4301   30.639   1.6243   56.553   1.2644   55.283   1.4691 1.270454 1.938268 
1 1 1   30    8    6 o   46.535   1.0471   21.689   0.9728   19.929   1.3535   23.570   1.3992   44.581   1.5180   48.489   1.4428 -3.907188 2.094235 
1 1 1   30    8    7 o   24.808   1.5623   6.1918   0.7748   5.9801   1.0944   6.4046   1.0972   24.380   2.2444   25.236   2.1740 -0.8551521 3.124640 
1 1 1   30    8    8 o   37.674   1.1065   14.190   0.8320   13.003   1.1434   15.525   1.2130   36.005   1.5878   39.344   1.5415 -3.339611 2.213012 
1 1 1   30    8    9 o  140.480   0.9429  197.766   2.6436  198.146   3.8684  197.432   3.6211  140.597   1.3757  140.364   1.2899 0.2332306 1.885847 
1 1 1   30    8   10 o   58.235   0.8570   33.978   0.9981   33.937   1.4141   34.019   1.4090   58.200   1.2149   58.270   1.2090 -0.7039642E-01 1.713957 
1 1 1   30    8   11 o   25.576   1.5029   6.5793   0.7686   6.4915   1.0730   6.6719   1.1014   25.402   2.1121   25.750   2.1386 -0.3484306 3.005818 
1 1 1   30    8   12 o   45.157   0.9654   20.446   0.8694   20.454   1.1859   20.437   1.2783   45.171   1.3126   45.143   1.4158 0.2755737E-01 1.930717 
1 1 1   30    8   13 o   27.304   1.3807   7.5542   0.7479   8.4350   1.0410   6.6146   1.0752   28.973   1.7965   25.635   2.0971 3.338472 2.761351 
1 1 1   30    8   14 o   81.984   0.7447   67.329   1.2209   67.223   1.7101   67.438   1.7437   81.919   1.0438   82.048   1.0626 -0.1285858 1.489478 
1 1 1   30    8   15 o   28.232   1.2440   7.9965   0.7017   7.7021   0.9657   8.3257   1.0214   27.684   1.7441   28.780   1.7744 -1.096357 2.488070 
1 1 1   30    8   16 o   92.583   0.7430   85.860   1.3754   85.155   1.9218   86.601   1.9693   92.195   1.0423   92.972   1.0591 -0.7767868 1.485908 
1 1 1   30    8   17 o   78.336   0.7207   61.479   1.1291   61.809   1.5919   61.145   1.6018   78.548   1.0133   78.123   1.0252 0.4249420 1.441463 
1 1 1   30    8   18 o   40.496   0.8896   16.463   0.7197   17.202   1.0128   15.708   1.0230   41.419   1.2226   39.573   1.2925 1.845795 1.779138 
1 1 1   30    8   19 o   72.327   0.7047   52.414   1.0194   52.393   1.4347   52.435   1.4487   72.313   0.9920   72.341   1.0013 -0.2751160E-01 1.409474 
1 1 1   30    8   20 o   23.355   1.3524   5.4886   0.6308   5.3419   0.8651   5.6552   0.9219   23.026   1.8786   23.685   1.9461 -0.6592236 2.704890 
1 1 1   30    8   21 o   49.052   0.7389   24.139   0.7244   23.366   1.0313   24.892   1.0179   48.273   1.0681   49.831   1.0213 -1.557594 1.477860 
1 1 1   30    8   22 o   41.668   0.8265   17.376   0.6869   16.832   0.9313   18.025   1.0171   40.959   1.1369   42.378   1.2001 -1.418266 1.653097 
1 1 1   30    8   23 o   63.983   0.6324   41.050   0.8087   42.837   1.1434   39.261   1.1440   65.380   0.8744   62.586   0.9139 2.794312 1.264852 
1 1 1   30    8   24 o   18.193   1.4426   3.3510   0.5236   3.0417   0.7325   3.6739   0.7486   17.327   2.1137   19.059   1.9639 -1.732643 2.885245 
1 1 1   30    8   25 o   7.1620   2.0839   0.1468   0.4878  -0.0890   0.6820   0.3937   0.6979   6.4922   2.8216   7.8319   3.0676 -1.339682 4.167876 
1 1 1   30    8   26 o   18.573   1.2924   3.4905   0.4797   3.5572   0.6688   3.4199   0.6883   18.760   1.7824   18.385   1.8720 0.3757038 2.584811 
1 1 1   30    8   27 o   29.826   0.8386   8.9138   0.4993   8.2797   0.6847   9.6342   0.7298   28.696   1.1931   30.956   1.1787 -2.260294 1.677145 
1 1 1   30    8   28 f   10.753   1.9281   1.2484   0.4361   1.7570   0.6083   0.7108   0.6255   12.886   2.4489   8.6207   2.9789 4.265438 3.856291 
1 1 1   30    8   29 o   14.473   1.4403   2.1418   0.4152   2.3706   0.5889   1.9157   0.5855   15.258   1.9299   13.688   2.1387 1.569899 2.880673 
1 1 1   30    8   30 o   40.453   0.6136   16.438   0.4962   16.111   0.7083   16.753   0.6954   40.055   0.8842   40.852   0.8512 -0.7968788 1.227294 
1 1 1   30    8   31 o   32.353   0.6819   10.501   0.4407   11.015   0.6436   10.047   0.6047   33.095   0.9723   31.611   0.9564 1.484409 1.363842 
1 1 1   30    8   32 o   43.040   0.5471   18.603   0.4709   18.810   0.6642   18.393   0.6679   43.283   0.7672   42.797   0.7803 0.4860344 1.094282 
1 1 1   30    8   33 o   20.830   0.9585   4.3875   0.3953   4.4874   0.6063   4.3138   0.5213   21.016   1.4425   20.644   1.2626 0.3725414 1.917022 
1 1 1   30    8   34 o   21.821   0.8536   4.8179   0.3715   4.8535   0.5475   4.7875   0.5057   21.886   1.2507   21.756   1.1621 0.1298962 1.707289 
1 1 1   30    8   35 o   16.213   1.0753   2.7125   0.3448   2.4400   0.5096   2.9425   0.4682   15.423   1.6520   17.002   1.3769 -1.579094 2.150564 
1 1 1   30    8   36 o   15.374   1.1769   2.4386   0.3602   2.4736   0.4885   2.3970   0.5330   15.519   1.5740   15.229   1.7501 0.2896633 2.353776 
1 1 1   30    8   37 o   16.622   0.9834   2.8374   0.3256   3.1307   0.4612   2.5459   0.4598   17.501   1.3175   15.743   1.4603 1.758015 1.966806 
1 1 1   30    8   38 o   14.379   1.0786   2.1298   0.3096   1.9584   0.4268   2.3202   0.4498   13.763   1.5506   14.996   1.4996 -1.233218 2.157133 
1 1 1   30    8   39 o   18.116   0.7262   3.3425   0.2627   3.5009   0.3671   3.1763   0.3760   18.568   0.9885   17.665   1.0642 0.9030533 1.452448 
1 1 1   30    8   40 o   20.817   0.5883   4.3811   0.2446   4.2722   0.3353   4.5050   0.3575   20.546   0.8160   21.088   0.8476 -0.5425205 1.176573 
1 1 1   30    8   41 o   12.219   0.9072   1.5428   0.2216   1.5352   0.3088   1.5509   0.3183   12.194   1.2661   12.245   1.2997 -0.5188370E-01 1.814466 
1 1 1   30    8   42 o   18.391   0.5620   3.4327   0.2067   3.3942   0.2883   3.4733   0.2963   18.287   0.7884   18.494   0.8011 -0.2072563 1.123972 
1 1 1   30    8   43 o   18.497   0.5371   3.4743   0.1985   3.6279   0.2875   3.3343   0.2745   18.887   0.7611   18.108   0.7580 0.7789230 1.074158 
1 1 1   30    8   44 o   17.126   0.5447   2.9944   0.1864   2.8927   0.2664   3.0919   0.2608   16.831   0.7914   17.420   0.7487 -0.5889664 1.089387 
1 1 1   30    8   45 o   3.8884   1.1818   0.0304   0.1651   0.0579   0.2447   0.0074   0.2238   4.0615   1.7254   3.7153   1.6155 0.3462205 2.363627 
1 1 1   30    8   46 o   5.5594   1.2578   0.3511   0.1597   0.2715   0.2162   0.4465   0.2368   4.9831   1.7486   6.1356   1.8085 -1.152438 2.515622 
1 1 1   30    8   47 o   4.5664   1.1840   0.2120   0.1435   0.2829   0.2065   0.1457   0.1996   4.9931   1.7130   4.1397   1.6351 0.8533821 2.368068 
1 1 1   30    8   48 o   8.0961   0.8050   0.7075   0.1298   0.6370   0.1827   0.7794   0.1845   7.6595   1.1929   8.5328   1.0813 -0.8732982 1.610068 
1 1 1   30    8   49 o   4.4568   1.0789   0.2252   0.1196   0.2901   0.1615   0.1465   0.1780   4.9478   1.5012   3.9659   1.5499 0.9818575 2.157730 
1 1 1   30    8   50 o   7.4683   0.7093   0.6041   0.1045   0.6077   0.1378   0.5992   0.1605   7.5428   0.9133   7.3937   1.0854 0.1491790 1.418524 
1 1 1   30    8   51 o   3.1469   0.8945   0.0811   0.0859   0.0793   0.1161   0.0833   0.1275   3.0977   1.2393   3.1961   1.2903 -0.9835839E-01 1.789043 
1 1 1   30    8   52 o   2.4414   0.7809  -0.0458   0.0844  -0.1229   0.1185   0.0338   0.1204   2.0923   1.0014   2.7905   1.1985 -0.6982896 1.561823 
1 1 1   30    8   53 o   2.5342   0.7781   0.0149   0.0732   0.0072   0.1020   0.0230   0.1052   2.4732   1.0829   2.5953   1.1177 -0.1221669 1.556251 
1 1 1   30    8   54 o   2.4714   0.7493   0.0200   0.0664   0.0097   0.0945   0.0300   0.0934   2.4114   1.0491   2.5314   1.0702 -0.1199694 1.498593 
1 1 1   30    8   55 o   2.2625   0.7104  -0.0408   0.0664  -0.1091   0.0872   0.0535   0.1024   1.7549   0.8445   2.7700   1.1426 -1.015105 1.420841 
1 1 1   30    8   56 o   2.7108   0.7686   0.0582   0.0632   0.0682   0.0941   0.0500   0.0853   2.8174   1.1193   2.6043   1.0536 0.2130790 1.537140 
1 1 1   30    8   57 o   3.1635   0.7104   0.1159   0.0508   0.1308   0.0637   0.0897   0.0841   3.3828   0.9179   2.9442   1.0846 0.4385655 1.420860 
1 1 1   30    8   58 o   4.5552   0.5503   0.2315   0.0475   0.1959   0.0728   0.2579   0.0626   4.1540   0.9014   4.9565   0.6314 -0.8024926 1.100551 
1 1 1   30    8   59 o   2.4582   0.6883   0.0465   0.0506   0.0601   0.0721   0.0333   0.0710   2.5837   0.9915   2.3327   0.9551 0.2510443 1.376677 
1 1 1   30    8   60 o   4.0153   0.5614   0.1784   0.0435   0.1610   0.0602   0.1974   0.0628   3.7952   0.8169   4.2355   0.7702 -0.4403825 1.122784 
1 1 1   30    8   61 o   2.7741   0.6307   0.0823   0.0409   0.0546   0.0568   0.1119   0.0588   2.4069   0.8909   3.1412   0.8930 -0.7342122 1.261410 
1 1 1   30    8   62 o   3.0025   0.6680   0.0994   0.0470   0.0587   0.0673   0.1381   0.0656   2.5336   0.9619   3.4713   0.9273 -0.9377034 1.336046 
1 1 1   30    9    0 o   43.687   1.0263   19.176   1.2651   19.176   1.2651   19.176   1.2651   43.687   1.4514   43.687   1.4514 0.000000 0.000000 
1 1 1   30    9    1 o   70.102   0.8399   49.237   1.1775   50.025   1.6683   48.456   1.6622   70.661   1.1805   69.543   1.1951 1.118706 1.679837 
1 1 1   30    9    2 f   40.992   1.1703   16.950   0.9546   15.656   1.3847   18.122   1.3177   39.485   1.7535   42.500   1.5503 -3.014370 2.340527 
1 1 1   30    9    3 o   22.469   1.8487   5.0972   0.8286   5.5894   1.1847   4.6260   1.1593   23.539   2.5166   21.400   2.7087 2.139238 3.697315 
1 1 1   30    9    4 o   15.468   2.3499   2.5215   0.7057   2.3253   0.9969   2.7185   0.9992   14.839   3.4259   16.097   3.2173 -1.258460 4.699752 
1 1 1   30    9    5 o   21.048   1.7096   4.4668   0.7195   4.4487   1.0039   4.4860   1.0315   21.006   2.3896   21.090   2.4456 -0.8378792E-01 3.419237 
1 1 1   30    9    6 o   29.804   1.2973   8.9256   0.7731   9.2381   1.1003   8.6208   1.0864   30.321   1.8144   29.288   1.8547 1.033724 2.594606 
1 1 1   30    9    7 o   19.735   1.7892   3.9850   0.6939   4.7710   0.9734   3.1730   0.9893   21.761   2.2365   17.709   2.7933 4.051804 3.578348 
1 1 1   30    9    8 o   49.033   0.8596   24.085   0.8422   24.387   1.2199   23.809   1.1643   49.325   1.2365   48.741   1.1944 0.5845032 1.719202 
1 1 1   30    9    9 o   44.839   0.8635   20.143   0.7740   19.869   1.0754   20.439   1.1149   44.523   1.2077   45.154   1.2346 -0.6312408 1.727035 
1 1 1   30    9   10 o   74.697   0.7180   55.911   1.0715   56.363   1.4848   55.421   1.5477   75.015   0.9897   74.379   1.0404 0.6359482 1.435942 
1 1 1   30    9   11 f   32.008   1.1359   10.301   0.7263   10.784   1.0210   9.8059   1.0333   32.772   1.5578   31.243   1.6537 1.529100 2.271838 
1 1 1   30    9   12 o   77.570   0.7079   60.276   1.0982   60.500   1.5478   60.050   1.5583   77.716   0.9958   77.425   1.0063 0.2911072 1.415779 
1 1 1   30    9   13 o   50.676   0.8015   25.734   0.8122   25.080   1.1413   26.405   1.1561   50.023   1.1408   51.329   1.1262 -1.306202 1.602993 
1 1 1   30    9   14 o   61.727   0.7262   38.150   0.8962   39.440   1.2859   36.931   1.2497   62.742   1.0248   60.712   1.0292 2.029442 1.452397 
1 1 1   30    9   15 o   9.8662   2.4537   0.8626   0.6091   0.5980   0.8585   1.1309   0.8645   9.0335   3.4344   10.699   3.5052 -1.665373 4.907303 
1 1 1   30    9   16 o   47.275   0.7873   22.407   0.7443   22.596   1.0516   22.217   1.0536   47.476   1.1075   47.074   1.1191 0.4019279 1.574509 
1 1 1   30    9   17 o   60.185   0.7197   36.300   0.8661   36.520   1.2408   36.092   1.2095   60.361   1.0278   60.009   1.0077 0.3522682 1.439451 
1 1 1   30    9   18 o   44.258   0.8081   19.649   0.7153   19.928   1.0134   19.372   1.0097   44.572   1.1369   43.944   1.1488 0.6280212 1.616245 
1 1 1   30    9   19 o   45.560   0.7762   20.823   0.7072   21.166   0.9999   20.479   1.0004   45.937   1.0883   45.183   1.1071 0.7541084 1.552454 
1 1 1   30    9   20 o   49.257   0.7309   24.334   0.7200   24.376   1.0152   24.291   1.0213   49.300   1.0296   49.213   1.0376 0.8718491E-01 1.461767 
1 1 1   30    9   21 o   32.026   0.9227   10.334   0.5885   10.647   0.8038   9.9733   0.8640   32.557   1.2345   31.494   1.3716 1.062609 1.845346 
1 1 1   30    9   22 o   23.325   1.1722   5.4846   0.5466   5.4316   0.7619   5.5409   0.7847   23.211   1.6413   23.439   1.6740 -0.2286015 2.344346 
1 1 1   30    9   23 o   19.607   1.3509   3.9311   0.5219   4.6662   0.7346   3.1819   0.7416   21.501   1.7082   17.713   2.0933 3.787163 2.701844 
1 1 1   30    9   24 o   11.795   2.0471   1.5031   0.4834   1.7745   0.6650   1.1991   0.7039   12.933   2.6620   10.656   3.1107 2.277257 4.094233 
1 1 1   30    9   25 o   46.589   0.6508   21.777   0.6063   21.621   0.8491   21.940   0.8660   46.420   0.9146   46.759   0.9261 -0.3387642 1.301561 
1 1 1   30    9   26 o   9.7477   2.0931   0.9763   0.4502   0.7281   0.6158   1.2614   0.6600   8.6599   2.9583   10.836   2.9620 -2.175645 4.186262 
1 1 1   30    9   27 o   31.771   0.7488   10.159   0.4745   10.281   0.6499   10.021   0.6944   31.982   1.0161   31.561   1.1001 0.4211979 1.497532 
1 1 1   30    9   28 o   25.558   0.8624   6.5851   0.4406   6.5949   0.6134   6.5746   0.6333   25.581   1.1989   25.535   1.2400 0.4630661E-01 1.724848 
1 1 1   30    9   29 o   42.782   0.5976   18.389   0.5112   18.706   0.7175   18.061   0.7284   43.161   0.8312   42.404   0.8589 0.7563095 1.195229 
1 1 1   30    9   30 o   10.678   1.7786   1.2403   0.3746   1.3789   0.5210   1.0920   0.5390   11.328   2.3755   10.029   2.6478 1.298685 3.557225 
1 1 1   30    9   31 o   19.325   0.9825   3.7939   0.3786   4.1528   0.5384   3.4427   0.5326   20.243   1.3298   18.408   1.4466 1.834223 1.964962 
1 1 1   30    9   32 o   7.0648   1.8093   0.4245   0.3426   0.6629   0.4755   0.1671   0.4942   7.9946   2.5996   6.1350   2.5171 1.859631 3.618507 
1 1 1   30    9   33 o   20.892   0.8151   4.4162   0.3405   4.4945   0.4892   4.3427   0.4742   21.070   1.1609   20.714   1.1445 0.3554173 1.630208 
1 1 1   30    9   34 o   13.027   1.2666   1.7280   0.3275   1.5089   0.4340   2.0178   0.4992   12.081   1.7962   13.972   1.7863 -1.891787 2.533215 
1 1 1   30    9   35 o   9.3225   1.6464   0.9951   0.3361   0.4456   0.5201   1.3892   0.4405   7.1134   2.6823   11.532   1.9098 -4.418253 3.292720 
1 1 1   30    9   36 o   23.408   0.7270   5.5647   0.3399   5.9025   0.4800   5.2252   0.4812   24.132   0.9946   22.685   1.0607 1.447445 1.454098 
1 1 1   30    9   37 o   22.840   0.6695   5.2620   0.3051   5.7745   0.4485   4.8209   0.4162   23.872   0.9394   21.808   0.9541 2.064638 1.339015 
1 1 1   30    9   38 o   5.3123   1.5400   0.0644   0.2724  -0.1688   0.3638   0.3621   0.4110   4.2885   1.9482   6.3361   2.3855 -2.047670 3.079962 
1 1 1   30    9   39 o   14.806   0.8339   2.2466   0.2466   2.1033   0.3411   2.4035   0.3570   14.308   1.1922   15.304   1.1664 -0.9960346 1.667837 
1 1 1   30    9   40 o   8.3705   1.3497   0.7693   0.2195   0.8930   0.3382   0.6792   0.2886   8.9374   1.9463   7.8036   1.8705 1.133812 2.699393 
1 1 1   30    9   41 o   16.303   0.6205   2.7150   0.2020   2.5604   0.2864   2.8682   0.2851   15.830   0.9045   16.775   0.8498 -0.9455957 1.241063 
1 1 1   30    9   42 o   12.428   0.7902   1.6358   0.1906   1.2050   0.2710   2.0571   0.2680   10.712   1.2650   14.145   0.9474 -3.433044 1.580430 
1 1 1   30    9   43 o   4.5307   1.2449   0.1428   0.1722  -0.0201   0.2485   0.2932   0.2388   3.8111   1.6793   5.2502   1.8383 -1.439141 2.489830 
1 1 1   30    9   44 o   9.8534   0.8330   1.0256   0.1640   1.0933   0.2372   0.9635   0.2270   10.170   1.1660   9.5368   1.1900 0.6331711 1.666033 
1 1 1   30    9   45 o   4.4494   1.2036   0.1725   0.1562   0.0551   0.2261   0.2798   0.2161   3.8791   1.6535   5.0196   1.7495 -1.140421 2.407244 
1 1 1   30    9   46 o   5.1427   1.2002   0.3021   0.1487   0.1951   0.2109   0.4078   0.2096   4.4497   1.6991   5.8358   1.6956 -1.386042 2.400481 
1 1 1   30    9   47 o   9.0047   0.7426   0.8637   0.1334   0.8242   0.1816   0.9100   0.1968   8.7913   1.0328   9.2181   1.0673 -0.4267788 1.485207 
1 1 1   30    9   48 o   4.4804   1.0808   0.2309   0.1170   0.2633   0.1634   0.1968   0.1674   4.7212   1.5233   4.2396   1.5336 0.4816403 2.161536 
1 1 1   30    9   49 o   4.6872   0.9257   0.2351   0.1022   0.0725   0.1363   0.4437   0.1544   3.2260   1.3225   6.1485   1.2958 -2.922515 1.851473 
1 1 1   30    9   50 o   2.8212   0.8574   0.0277   0.0872   0.0168   0.1214   0.0394   0.1254   2.7414   1.1908   2.9011   1.2339 -0.1596544 1.714830 
1 1 1   30    9   51 o   3.1042   0.8760   0.0832   0.0834   0.1281   0.1201   0.0415   0.1158   3.4129   1.2884   2.7955   1.1874 0.6173933 1.752096 
1 1 1   30    9   52 o   7.9391   0.3848   0.6319   0.0590   0.5762   0.0730   0.7364   0.0999   7.4804   0.4881   8.3978   0.5951 -0.9174204 0.7696661 
1 1 1   30    9   53 o   5.8230   0.5226   0.3581   0.0605   0.3220   0.0806   0.4048   0.0917   5.4931   0.7332   6.1529   0.7449 -0.6597657 1.045228 
1 1 1   30    9   54 o   3.7980   0.7372   0.1678   0.0590   0.1239   0.0814   0.2163   0.0855   3.2840   1.0755   4.3119   1.0086 -1.027863 1.474453 
1 1 1   30    9   55 o   2.3719   0.7005   0.0106   0.0592  -0.0504   0.0829   0.0740   0.0846   1.9431   0.8995   2.8008   1.0742 -0.8577149 1.401085 
1 1 1   30    9   56 o   1.8835   0.6181  -0.0513   0.0557  -0.0573   0.0765  -0.0445   0.0811   1.8195   0.8506   1.9476   0.8970 -0.1280599 1.236198 
1 1 1   30    9   57 o   2.9873   0.6722   0.1005   0.0452   0.1080   0.0594   0.0902   0.0697   3.0887   0.9043   2.8860   0.9948 0.2026954 1.344362 
1 1 1   30    9   58 o   2.9207   0.7258   0.0908   0.0528   0.1079   0.0760   0.0748   0.0735   3.1011   1.0395   2.7403   1.0131 0.3608193 1.451528 
1 1 1   30    9   59 o   1.8416   0.5950  -0.0338   0.0490  -0.0445   0.0688  -0.0228   0.0699   1.7718   0.8199   1.9114   0.8625 -0.1396421 1.190007 
1 1 1   30    9   60 f   2.7199   0.6475   0.0790   0.0420   0.0648   0.0590   0.0936   0.0599   2.5408   0.9110   2.8990   0.9205 -0.3582640 1.295081 
1 1 1   30    9   61 o   2.1733   0.6492   0.0002   0.0526  -0.0643   0.0770   0.0569   0.0721   1.7928   0.8413   2.5539   0.9891 -0.7611793 1.298440 
1 1 1   30   10    0 o   51.670   0.8678   26.777   1.2666   26.777   1.2666   26.777   1.2666   51.670   1.2272   51.670   1.2272 0.000000 0.000000 
1 1 1   30   10    1 o   93.937   0.7578   88.410   1.4221   88.436   2.0607   88.387   1.9650   93.945   1.0968   93.928   1.0460 0.1757050E-01 1.515583 
1 1 1   30   10    2 o   31.970   1.1574   10.289   0.7384   9.7609   1.0613   10.785   1.0279   31.166   1.7026   32.773   1.5682 -1.606714 2.314785 
1 1 1   30   10    3 o   42.882   1.0148   18.494   0.8632   18.110   1.2993   18.798   1.1550   42.472   1.5296   43.291   1.3339 -0.8189278 2.029523 
1 1 1   30   10    4 o   31.159   1.2282   9.7653   0.7648   9.4264   1.0880   10.097   1.0754   30.620   1.7766   31.697   1.6964 -1.077240 2.456381 
1 1 1   30   10    5 o   46.282   0.9113   21.469   0.8432   21.948   1.2124   21.021   1.1736   46.781   1.2958   45.784   1.2817 0.9967003 1.822587 
1 1 1   30   10    6 o   28.715   1.4910   8.2944   0.8534   8.1315   1.1558   8.4897   1.2655   28.413   2.0340   29.017   2.1806 -0.6035213 2.981965 
1 1 1   30   10    7 o   36.762   0.9732   13.551   0.7147   13.729   1.0394   13.392   0.9842   36.988   1.4051   36.536   1.3469 0.4515572 1.946400 
1 1 1   30   10    8 f   12.964   2.3826   1.7781   0.6233   1.7386   0.8717   1.8195   0.8915   12.821   3.3591   13.107   3.3799 -0.2866879 4.765249 
1 1 1   30   10    9 o   48.260   0.7907   23.327   0.7629   22.600   1.0628   24.101   1.0959   47.484   1.1191   49.036   1.1174 -1.551826 1.581467 
1 1 1   30   10   10 o   80.393   0.6817   64.775   1.0943   65.278   1.5079   64.216   1.5905   80.727   0.9339   80.059   0.9933 0.6683426 1.363440 
1 1 1   30   10   11 o   38.768   0.8836   15.056   0.6836   14.781   0.9326   15.376   1.0049   38.389   1.2147   39.148   1.2835 -0.7585373 1.767182 
1 1 1   30   10   12 o   41.203   0.8164   17.032   0.6724   17.331   0.9423   16.722   0.9599   41.574   1.1333   40.833   1.1754 0.7408295 1.632766 
1 1 1   30   10   13 o   68.540   0.6529   47.040   0.8948   48.394   1.2829   45.758   1.2487   69.499   0.9230   67.580   0.9238 1.919334 1.305891 
1 1 1   30   10   14 o   29.974   1.0022   9.0156   0.5999   8.3415   0.8333   9.7408   0.8643   28.810   1.4462   31.139   1.3877 -2.328981 2.004314 
1 1 1   30   10   15 o   49.014   0.7273   24.124   0.7104   24.551   0.9691   23.629   1.0443   49.489   0.9791   48.538   1.0757 0.9506340 1.454605 
1 1 1   30   10   16 o   77.038   0.6294   59.472   0.9697   60.383   1.3763   58.574   1.3666   77.625   0.8865   76.452   0.8937 1.172516 1.258847 
1 1 1   30   10   17 o   48.027   0.6967   23.128   0.6692   23.060   0.9442   23.197   0.9486   47.955   0.9844   48.098   0.9861 -0.1423683 1.393391 
1 1 1   30   10   18 o   14.076   1.8658   2.0785   0.5104   2.4011   0.7122   1.7377   0.7320   15.375   2.3160   12.777   2.9260 2.597306 3.731660 
1 1 1   30   10   19 o   37.723   0.7467   14.262   0.5630   13.599   0.7822   14.975   0.8109   36.814   1.0624   38.633   1.0496 -1.818836 1.493376 
1 1 1   30   10   20 o   58.921   0.5937   34.794   0.6994   34.714   0.9783   34.878   1.0004   58.853   0.8312   58.989   0.8479 -0.1360207 1.187339 
1 1 1   30   10   21 o   60.094   0.6298   36.214   0.7569   35.740   1.0699   36.689   1.0710   59.699   0.8960   60.488   0.8853 -0.7893181 1.259649 
1 1 1   30   10   22 o   39.205   0.7128   15.412   0.5580   15.116   0.7640   15.750   0.8168   38.805   0.9844   39.605   1.0312 -0.7991714 1.425636 
1 1 1   30   10   23 o   18.297   1.2911   3.4297   0.4677   3.8223   0.6453   2.9954   0.6788   19.433   1.6604   17.160   1.9777 2.272919 2.582285 
1 1 1   30   10   24 o   19.754   1.1317   3.9581   0.4441   3.3947   0.6213   4.5468   0.6350   18.299   1.6976   21.209   1.4970 -2.910685 2.263370 
1 1 1   30   10   25 o   19.555   1.1145   3.8804   0.4349   4.1423   0.6113   3.6121   0.6188   20.234   1.5106   18.876   1.6391 1.358522 2.229061 
1 1 1   30   10   26 o   38.378   0.6321   14.788   0.4850   14.540   0.6753   15.052   0.6969   38.048   0.8875   38.709   0.9002 -0.6612320 1.264108 
1 1 1   30   10   27 f   13.951   1.4158   2.0002   0.3938   2.1675   0.5542   1.8297   0.5595   14.558   1.9034   13.344   2.0965 1.214109 2.831694 
1 1 1   30   10   28 o   39.061   0.5965   15.324   0.4657   15.065   0.6466   15.604   0.6714   38.719   0.8350   39.402   0.8519 -0.6837006 1.192934 
1 1 1   30   10   29 o   18.153   1.0130   3.3510   0.3670   3.6029   0.5203   3.1013   0.5179   18.844   1.3805   17.463   1.4828 1.380352 2.025909 
1 1 1   30   10   30 o   24.811   0.7410   6.2137   0.3675   6.2510   0.5135   6.1746   0.5263   24.891   1.0315   24.731   1.0640 0.1597290 1.481918 
1 1 1   30   10   31 o   24.064   0.7890   5.8562   0.3797   5.9876   0.5407   5.7283   0.5332   24.332   1.1111   23.797   1.1204 0.5348911 1.577920 
1 1 1   30   10   32 o   26.803   0.6804   7.2516   0.3646   7.2041   0.5067   7.3025   0.5249   26.716   0.9484   26.890   0.9760 -0.1745071 1.360874 
1 1 1   30   10   33 o   13.085   1.2180   1.7990   0.3132   2.1064   0.4345   1.4667   0.4518   14.316   1.5175   11.855   1.9056 2.461701 2.435961 
1 1 1   30   10   34 o   27.625   0.6894   7.8247   0.3746   7.0984   0.5676   8.3853   0.4986   26.438   1.0735   28.812   0.8653 -2.373859 1.378800 
1 1 1   30   10   35 o   25.659   0.5949   6.6822   0.3022   6.8867   0.4036   6.4212   0.4560   26.128   0.7724   25.189   0.9051 0.9392624 1.189848 
1 1 1   30   10   36 f   32.638   0.4892   10.726   0.3172   10.645   0.4240   10.828   0.4780   32.513   0.6520   32.762   0.7295 -0.2488899 0.9784209 
1 1 1   30   10   37 o   10.167   1.3981   1.1396   0.2766   1.2672   0.3776   0.9917   0.4065   10.958   1.7227   9.3761   2.2025 1.582146 2.796228 
1 1 1   30   10   38 o   16.616   0.7800   2.8270   0.2577   2.8654   0.3865   2.7961   0.3459   16.697   1.1573   16.535   1.0460 0.1622105 1.559951 
1 1 1   30   10   39 o   24.825   0.5887   6.2748   0.2915   6.3754   0.3998   6.1607   0.4259   25.055   0.7978   24.596   0.8659 0.4590607 1.177388 
1 1 1   30   10   40 o   14.291   0.8427   2.1400   0.2380   2.2185   0.3170   2.0386   0.3602   14.644   1.0822   13.939   1.2921 0.7047396 1.685441 
1 1 1   30   10   41 o   6.9719   1.4595   0.5602   0.2178   0.4618   0.2899   0.6876   0.3299   6.3351   2.0270   7.6088   2.1005 -1.273750 2.919042 
1 1 1   30   10   42 f   13.485   0.6922   1.8894   0.1855   1.9210   0.2502   1.8509   0.2765   13.640   0.9172   13.331   1.0371 0.3092489 1.384466 
1 1 1   30   10   43 o   7.8174   1.1333   0.6801   0.1743   0.4963   0.2330   0.9139   0.2627   6.4898   1.7533   9.1450   1.4365 -2.655237 2.266632 
1 1 1   30   10   44 o   8.5526   1.0460   0.8219   0.1754   0.8260   0.2474   0.8177   0.2488   8.6450   1.4307   8.4603   1.5264 0.1847200 2.092069 
1 1 1   30   10   45 o   4.8985   1.1743   0.2764   0.1378   0.3033   0.1877   0.2450   0.2029   5.0877   1.6315   4.7093   1.6896 0.3783264 2.348691 
1 1 1   30   10   46 o   11.733   0.5467   1.4270   0.1281   1.3693   0.1759   1.4921   0.1870   11.485   0.7657   11.981   0.7804 -0.4953108 1.093351 
1 1 1   30   10   47 o   5.9604   1.0398   0.4325   0.1228   0.4664   0.1605   0.3848   0.1906   6.3479   1.3092   5.5729   1.6158 0.7750244 2.079638 
1 1 1   30   10   48 o   6.9964   0.7480   0.5575   0.0973   0.7329   0.1371   0.3797   0.1380   8.3066   0.8254   5.6863   1.2477 2.620312 1.495965 
1 1 1   30   10   49 o   8.7629   0.5194   0.8057   0.0904   0.7485   0.1195   0.8820   0.1382   8.4202   0.7097   9.1056   0.7587 -0.6854410 1.038860 
1 1 1   30   10   50 o   7.0097   0.5772   0.5345   0.0799   0.4418   0.1123   0.6295   0.1137   6.3437   0.8852   7.6758   0.7409 -1.332180 1.154393 
1 1 1   30   10   51 o   3.6209   0.8499   0.1521   0.0747   0.0959   0.1049   0.2099   0.1064   3.0986   1.1942   4.1431   1.2097 -1.044506 1.699837 
1 1 1   30   10   52 o   3.6619   0.7873   0.1553   0.0649   0.1040   0.0894   0.2127   0.0945   3.1021   1.1206   4.2217   1.1061 -1.119676 1.574582 
1 1 1   30   10   53 o   2.5780   0.7458   0.0439   0.0616   0.0633   0.0864   0.0238   0.0878   2.7217   1.0752   2.4343   1.0339 0.2873297 1.491694 
1 1 1   30   10   54 o   4.2756   0.6332   0.2051   0.0524   0.1711   0.0711   0.2455   0.0775   3.8639   0.9302   4.6872   0.8592 -0.8232465 1.266331 
1 1 1   30   10   55 o   3.0653   0.6886   0.1044   0.0492   0.1399   0.0689   0.0676   0.0702   3.4839   0.9592   2.6466   0.9882 0.8372910 1.377179 
1 1 1   30   10   56 o   1.9011   0.6075  -0.0253   0.0496  -0.0171   0.0687  -0.0343   0.0718   1.9292   0.8634   1.8729   0.8548 0.5634165E-01 1.214967 
1 1 1   30   10   57 o   4.5532   0.5610   0.2281   0.0494   0.1897   0.0701   0.2662   0.0697   4.0960   0.8805   5.0103   0.6953 -0.9143171 1.121938 
1 1 1   30   10   58 o   2.8819   0.6915   0.0901   0.0479   0.0754   0.0679   0.1047   0.0675   2.7141   0.9772   3.0497   0.9788 -0.3355510 1.383071 
1 1 1   30   10   59 o   1.8935   0.5950  -0.0159   0.0457   0.0069   0.0656  -0.0375   0.0638   2.0545   0.8838   1.7324   0.7968 0.3220774 1.189976 
1 1 1   30   11    0 o   9.2115   2.9850   1.2561   0.8433   1.2561   0.8433   1.2561   0.8433   9.2115   4.2214   9.2115   4.2214 0.000000 0.000000 
1 1 1   30   11    1 o   65.471   0.6828   42.936   0.8940   42.226   1.2520   43.674   1.2770   64.919   0.9643   66.023   0.9671 -1.103302 1.365687 
1 1 1   30   11    2 o   41.844   0.8766   17.583   0.7329   16.994   1.0479   18.146   1.0254   41.155   1.2732   42.533   1.2054 -1.378452 1.753238 
1 1 1   30   11    3 o   43.539   0.9008   19.108   0.7773   18.326   1.1676   19.730   1.0417   42.725   1.3664   44.354   1.1743 -1.628437 1.801691 
1 1 1   30   11    4 o   35.625   0.9904   12.787   0.7033   11.927   1.0123   13.589   0.9779   34.456   1.4690   36.794   1.3289 -2.338127 1.980860 
1 1 1   30   11    5 o   14.443   2.2182   2.1838   0.6416   2.9639   0.9220   1.4513   0.8935   17.081   2.6990   11.805   3.5209 5.275299 4.436389 
1 1 1   30   11    6 o   33.436   1.1149   11.239   0.7404   11.267   1.1151   11.216   0.9903   33.463   1.6661   33.409   1.4820 0.5397034E-01 2.229894 
1 1 1   30   11    7 o   44.023   0.9528   19.430   0.8290   19.259   1.0895   19.665   1.2776   43.807   1.2435   44.238   1.4440 -0.4311333 1.905667 
1 1 1   30   11    8 o   39.069   0.9344   15.348   0.7291   14.753   1.0452   15.912   1.0176   38.325   1.3636   39.812   1.2780 -1.486816 1.868887 
1 1 1   30   11    9 o   71.878   0.6771   51.831   0.9723   50.272   1.3928   53.313   1.3581   70.818   0.9833   72.937   0.9310 -2.119011 1.354130 
1 1 1   30   11   10 o   28.824   1.1268   8.1686   0.6398   7.3058   0.8224   9.4915   1.0183   26.949   1.5258   30.700   1.6584 -3.751280 2.253558 
1 1 1   30   11   11 o   18.343   1.5130   3.3998   0.5546   3.2565   0.7648   3.5588   0.8053   17.937   2.1319   18.750   2.1476 -0.8124561 3.026061 
1 1 1   30   11   12 o   33.921   0.8884   11.561   0.6025   11.717   0.8436   11.398   0.8608   34.158   1.2348   33.684   1.2777 0.4737320 1.776872 
1 1 1   30   11   13 o   41.831   0.7476   17.553   0.6253   17.507   0.8727   17.602   0.8962   41.776   1.0445   41.886   1.0699 -0.1094894 1.495194 
1 1 1   30   11   14 o   51.062   0.6613   26.122   0.6751   25.344   0.9398   26.950   0.9704   50.278   0.9346   51.847   0.9358 -1.568718 1.322633 
1 1 1   30   11   15 o   42.268   0.7173   17.915   0.6061   17.712   0.8425   18.133   0.8725   42.021   1.0024   42.515   1.0261 -0.4934158 1.434512 
1 1 1   30   11   16 o   45.235   0.6790   20.523   0.6142   20.309   0.8697   20.736   0.8676   44.999   0.9664   45.472   0.9539 -0.4730721 1.357924 
1 1 1   30   11   17 o   7.7542   2.0465   0.3157   0.4727   0.9067   0.6688  -0.2741   0.6681   9.4944   3.0832   6.0139   2.6921 3.480493 4.093050 
1 1 1   30   11   18 o   22.632   1.0541   5.1432   0.4761   4.7151   0.6520   5.6322   0.6969   21.625   1.5074   23.639   1.4739 -2.013943 2.108254 
1 1 1   30   11   19 o   15.793   1.4586   2.5625   0.4538   3.0517   0.6400   2.0679   0.6435   17.351   1.8443   14.235   2.2603 3.116157 2.917274 
1 1 1   30   11   20 o   31.297   0.7750   9.8238   0.4842   9.0133   0.6686   10.717   0.7020   29.939   1.1166   32.654   1.0749 -2.714268 1.549940 
1 1 1   30   11   21 o   39.397   0.6464   15.572   0.5091   15.245   0.7062   15.926   0.7344   38.968   0.9062   39.827   0.9220 -0.8583832 1.292772 
1 1 1   30   11   22 o   22.448   0.9305   5.0823   0.4175   5.0460   0.5799   5.1214   0.6017   22.368   1.2963   22.529   1.3353 -0.1607780 1.861010 
1 1 1   30   11   23 o   24.538   0.8247   6.0527   0.4042   5.8311   0.5536   6.3055   0.5914   24.061   1.1504   25.016   1.1821 -0.9546947 1.649480 
1 1 1   30   11   24 o   46.579   0.5434   21.764   0.5061   21.344   0.7069   22.206   0.7248   46.119   0.7664   47.040   0.7704 -0.9206543 1.086727 
1 1 1   30   11   25 o   7.5517   1.8306   0.5168   0.3543   0.8239   0.4915   0.1847   0.5111   8.7995   2.6089   6.3040   2.5686 2.495463 3.661149 
1 1 1   30   11   26 o   33.580   0.5969   11.264   0.3996   10.345   0.5407   12.370   0.5932   32.081   0.8428   35.080   0.8455 -2.998741 1.193803 
1 1 1   30   11   27 o   28.822   0.6385   8.3809   0.3671   8.8270   0.5115   7.9070   0.5272   29.623   0.8634   28.021   0.9408 1.601601 1.276932 
1 1 1   30   11   28 o   18.848   0.8688   3.5942   0.3272   3.5034   0.4511   3.6950   0.4753   18.600   1.2126   19.096   1.2445 -0.4956017 1.737581 
1 1 1   30   11   29 o   11.521   1.4309   1.3929   0.3175   1.0402   0.4316   1.8085   0.4685   9.7870   2.2508   13.254   1.7674 -3.467358 2.861796 
1 1 1   30   11   30 o   16.279   0.9333   2.6916   0.3033   2.5847   0.4135   2.8160   0.4461   15.935   1.2974   16.623   1.3419 -0.6876078 1.866575 
1 1 1   30   11   31 o   28.945   0.5611   8.4351   0.3242   8.3289   0.4441   8.5563   0.4745   28.756   0.7722   29.134   0.8143 -0.3781204 1.122229 
1 1 1   30   11   32 o   7.3282   1.6500   0.5591   0.2789   0.7531   0.4042   0.3828   0.3854   8.2513   2.3410   6.4050   2.3258 1.846245 3.299946 
1 1 1   30   11   33 o   18.713   0.7450   3.5572   0.2787   3.6050   0.4005   3.5124   0.3880   18.832   1.0635   18.594   1.0435 0.2377205 1.489920 
1 1 1   30   11   34 f   6.4874   1.5360   0.4200   0.2484   0.6273   0.3432   0.1919   0.3599   7.5287   2.1639   5.4461   2.1806 2.082633 3.072042 
1 1 1   30   11   35 f   9.4571   1.2626   0.9547   0.2331   0.8050   0.3174   1.1301   0.3435   8.5410   1.9066   10.373   1.6559 -1.832219 2.525290 
1 1 1   30   11   36 o   18.198   0.6844   3.3766   0.2472   3.3934   0.3306   3.3554   0.3723   18.270   0.9049   18.125   1.0271 0.1451988 1.368858 
1 1 1   30   11   37 o   8.4619   1.2449   0.7919   0.2075   0.9778   0.2911   0.5998   0.2959   9.6349   1.5109   7.2888   1.9790 2.346161 2.489851 
1 1 1   30   11   38 o   4.2650   1.3170  -0.0107   0.2124  -0.0564   0.2872   0.0443   0.3153   4.0052   1.7798   4.5248   1.9416 -0.5196524 2.633910 
1 1 1   30   11   39 o   22.794   0.5308   5.2785   0.2416   4.8864   0.3340   5.7088   0.3499   21.901   0.7626   23.686   0.7387 -1.784763 1.061673 
1 1 1   30   11   40 o   12.530   0.8744   1.6710   0.2140   1.2616   0.2990   2.1010   0.3064   10.863   1.3761   14.196   1.0791 -3.333051 1.748773 
1 1 1   30   11   41 o   4.4019   1.2786   0.1263   0.1788   0.1139   0.2356   0.1433   0.2748   4.2344   1.7376   4.5694   1.8762 -0.3350863 2.557253 
1 1 1   30   11   42 o   15.635   0.5525   2.5285   0.1717   2.8195   0.2414   2.2305   0.2443   16.580   0.7279   14.691   0.8314 1.888972 1.105004 
1 1 1   30   11   43 o   5.2875   1.1717   0.3005   0.1529   0.1013   0.2106   0.5222   0.2222   3.9620   1.6370   6.6131   1.6768 -2.651090 2.343414 
1 1 1   30   11   44 o   10.930   0.5866   1.2428   0.1279   1.1303   0.1772   1.3653   0.1849   10.402   0.8519   11.458   0.8067 -1.055912 1.173203 
1 1 1   30   11   45 f   7.3998   0.8463   0.6070   0.1219   0.5425   0.1701   0.6752   0.1749   6.9087   1.2794   7.8910   1.1080 -0.9823174 1.692510 
1 1 1   30   11   46 o   4.2750   1.0580   0.2113   0.1120   0.2283   0.1561   0.1934   0.1608   4.3990   1.4897   4.1510   1.5028 0.2480369 2.116084 
1 1 1   30   11   47 o   6.9103   0.8606   0.5733   0.1106   0.6502   0.1430   0.4590   0.1744   7.7449   0.9234   6.0757   1.4526 1.669168 1.721277 
1 1 1   30   11   48 o   3.2460   0.9300   0.0773   0.0981  -0.0019   0.1358   0.1636   0.1418   2.7419   1.2208   3.7501   1.4032 -1.008190 1.859953 
1 1 1   30   11   49 o   8.8793   0.4842   0.8282   0.0857   0.7520   0.1155   0.9214   0.1277   8.4285   0.6850   9.3300   0.6845 -0.9014540 0.9683349 
1 1 1   30   11   50 o   2.9721   0.8426   0.0575   0.0795  -0.0092   0.1064   0.1417   0.1195   2.4267   1.0806   3.5175   1.2932 -1.090859 1.685288 
1 1 1   30   11   51 o   3.5848   0.8780   0.1453   0.0771   0.1049   0.1021   0.1990   0.1176   3.1615   1.1893   4.0081   1.2919 -0.8466008 1.755999 
1 1 1   30   11   52 o   6.6516   0.3804   0.4122   0.0420   0.3793   0.0469   0.5464   0.0946   6.1026   0.3840   7.2005   0.6567 -1.097941 0.7607252 
1 1 1   30   11   53 o   3.1479   0.7690   0.1081   0.0582   0.0941   0.0754   0.1287   0.0914   2.9492   1.0328   3.3466   1.1398 -0.3974874 1.538067 
1 1 1   30   11   54 o   2.4566   0.7056   0.0411   0.0543   0.0406   0.0754   0.0416   0.0784   2.4383   0.9891   2.4748   1.0066 -0.3650355E-01 1.411275 
1 1 1   30   11   55 o   2.8175   0.7022   0.0734   0.0506   0.0336   0.0660   0.1304   0.0790   2.2810   0.9251   3.3540   1.0565 -1.073013 1.404340 
1 1 1   30   11   56 o   1.8131   0.5992  -0.0560   0.0526  -0.0580   0.0675  -0.0528   0.0840   1.6806   0.7885   1.9456   0.9024 -0.2649519 1.198361 
1 1 1   30   11   57 o   2.2711   0.6528   0.0327   0.0452   0.0312   0.0570   0.0354   0.0743   2.1574   0.8661   2.3847   0.9769 -0.2273104 1.305529 
1 1 1   30   11   58 o   2.1688   0.6543   0.0127   0.0502   0.0056   0.0710   0.0199   0.0709   2.1153   0.9147   2.2223   0.9358 -0.1070604 1.308573 
1 1 1   30   12    0 o   61.367   0.6472   37.727   1.1227   37.727   1.1227   37.727   1.1227   61.367   0.9152   61.367   0.9152 0.000000 0.000000 
1 1 1   30   12    1 o   33.943   0.9786   11.588   0.6639   11.833   0.9288   11.333   0.9492   34.312   1.3535   33.573   1.4136 0.7393494 1.957139 
1 1 1   30   12    2 o   69.406   0.6358   48.260   0.8823   49.172   1.2652   47.396   1.2310   70.044   0.9032   68.769   0.8950 1.275269 1.271525 
1 1 1   30   12    3 o   57.628   0.6602   33.292   0.7608   33.111   1.0816   33.469   1.0704   57.472   0.9410   57.784   0.9262 -0.3120880 1.320368 
1 1 1   30   12    4 o   21.772   1.3702   4.8639   0.5873   4.1135   0.8609   5.5170   0.8032   20.153   2.1360   23.391   1.7168 -3.238695 2.740433 
1 1 1   30   12    5 o   41.773   0.8084   17.524   0.6750   16.999   0.9599   18.038   0.9493   41.150   1.1664   42.395   1.1196 -1.244556 1.616788 
1 1 1   30   12    6 o   67.633   0.6959   45.902   0.9360   45.562   1.3972   46.179   1.2606   67.395   1.0366   67.870   0.9287 -0.4753418 1.391762 
1 1 1   30   12    7 o   52.718   0.7416   27.901   0.7804   28.214   1.0743   27.550   1.1356   53.038   1.0127   52.398   1.0836 0.6396637 1.483204 
1 1 1   30   12    8 o   73.726   0.6537   54.488   0.9638   54.800   1.3755   54.187   1.3508   73.932   0.9302   73.520   0.9186 0.4120636 1.307392 
1 1 1   30   12    9 o   43.514   0.8514   18.925   0.7359   18.269   0.9780   19.781   1.1174   42.657   1.1463   44.370   1.2592 -1.712624 1.702828 
1 1 1   30   12   10 o   23.891   1.3302   5.6717   0.6301   4.9769   0.8290   6.6220   0.9696   22.190   1.8680   25.592   1.8943 -3.402060 2.660401 
1 1 1   30   12   11 o   12.014   2.2632   1.5428   0.5549   1.4168   0.7850   1.6685   0.7845   11.545   3.2581   12.483   3.1423 -0.9376240 4.526486 
1 1 1   30   12   12 o   25.456   1.0892   6.5434   0.5526   6.3611   0.8092   6.7028   0.7565   25.114   1.6110   25.799   1.4662 -0.6845322 2.178336 
1 1 1   30   12   13 o   35.212   0.7755   12.451   0.5459   12.443   0.7608   12.459   0.7839   35.203   1.0805   35.221   1.1128 -0.1847076E-01 1.551083 
1 1 1   30   12   14 o   58.683   0.6211   34.508   0.7267   34.184   0.9875   34.890   1.0734   58.390   0.8456   58.977   0.9100 -0.5875664 1.242252 
1 1 1   30   12   15 o   23.082   1.0288   5.3816   0.4741   5.5605   0.6586   5.1892   0.6830   23.488   1.4020   22.676   1.5061 0.8116531 2.057613 
1 1 1   30   12   16 o   10.347   2.0016   1.1258   0.4400   0.7442   0.6113   1.5359   0.6337   8.7187   2.9475   11.976   2.7089 -3.257156 4.003264 
1 1 1   30   12   17 o   31.671   0.7611   10.086   0.4819   10.426   0.6827   9.7488   0.6804   32.205   1.0599   31.136   1.0926 1.068607 1.522221 
1 1 1   30   12   18 o   24.795   0.8953   6.2037   0.4434   6.3630   0.6161   6.0326   0.6386   25.132   1.2257   24.459   1.3054 0.6732845 1.790655 
1 1 1   30   12   19 o   29.888   0.7458   9.0016   0.4449   9.3468   0.6178   8.6298   0.6411   30.491   1.0131   29.286   1.0946 1.205910 1.491524 
1 1 1   30   12   20 o   35.665   0.6341   12.774   0.4522   12.611   0.6340   12.943   0.6453   35.434   0.8946   35.896   0.8989 -0.4626541 1.268163 
1 1 1   30   12   21 o   19.880   0.9797   3.9940   0.3894   3.8451   0.5414   4.1535   0.5604   19.496   1.3884   20.264   1.3827 -0.7679138 1.959499 
1 1 1   30   12   22 o   12.382   1.4824   1.5974   0.3588   1.4725   0.4982   1.7319   0.5171   11.773   2.1973   12.991   1.9903 -1.217601 2.964745 
1 1 1   30   12   23 o   29.386   0.6678   8.6920   0.3921   8.7180   0.5428   8.6637   0.5669   29.436   0.9221   29.336   0.9663 0.1006546 1.335648 
1 1 1   30   12   24 o   23.007   0.7769   5.3430   0.3573   5.3469   0.4975   5.3389   0.5135   23.019   1.0807   22.995   1.1166 0.2425003E-01 1.553873 
1 1 1   30   12   25 o   27.047   0.6505   7.3519   0.3514   7.0846   0.4820   7.6552   0.5134   26.526   0.9085   27.569   0.9312 -1.042747 1.300936 
1 1 1   30   12   26 o   33.422   0.6102   11.208   0.4015   11.037   0.5216   11.455   0.6288   33.130   0.7873   33.713   0.9326 -0.5831184 1.220447 
1 1 1   30   12   27 o   40.113   0.5035   16.126   0.4027   15.634   0.5450   16.718   0.5976   39.447   0.6908   40.780   0.7327 -1.333454 1.007025 
1 1 1   30   12   28 o   5.5159   1.5907   0.1007   0.2910   0.3294   0.4001  -0.1562   0.4241   6.2629   2.3544   4.7688   2.1395 1.494130 3.181334 
1 1 1   30   12   29 o   13.233   1.0620   1.8306   0.2752   2.1922   0.3834   1.4458   0.3954   14.649   1.3085   11.818   1.6730 2.831011 2.123933 
1 1 1   30   12   30 o   6.7023   1.6385   0.4524   0.2677   0.4642   0.3727   0.4397   0.3847   6.7478   2.3015   6.6569   2.3328 0.9084940E-01 3.276971 
1 1 1   30   12   31 o   7.2693   1.5096   0.5321   0.2582   0.1859   0.3560   0.9168   0.3752   5.4214   2.1694   9.1172   2.0998 -3.695730 3.019210 
1 1 1   30   12   32 o   5.2583   1.4988   0.1507   0.2452   0.2653   0.3592   0.0506   0.3356   5.7395   2.2104   4.7771   2.0247 0.9624648 2.997535 
1 1 1   30   12   33 o   5.3135   1.4868   0.1844   0.2419   0.0135   0.3665   0.3163   0.3220   4.8185   2.0808   5.8085   2.1242 -0.9900064 2.973578 
1 1 1   30   12   34 o   6.5363   1.4821   0.4658   0.2223   0.5408   0.2998   0.3743   0.3312   6.9745   2.0281   6.0981   2.1617 0.8763738 2.964164 
1 1 1   30   12   35 o   18.485   0.6066   3.4706   0.2220   3.4443   0.2935   3.5057   0.3395   18.425   0.7964   18.546   0.9153 -0.1208076 1.213273 
1 1 1   30   12   36 o   7.4160   1.3254   0.6381   0.2015   0.7961   0.2734   0.4503   0.2980   8.4833   1.6708   6.3487   2.0578 2.134563 2.650711 
1 1 1   30   12   37 o   8.9345   1.0456   0.8596   0.1817   0.7389   0.2492   0.9965   0.2654   8.1688   1.5816   9.7003   1.3681 -1.531414 2.091196 
1 1 1   30   12   38 o   10.160   0.8201   1.0891   0.1652   1.2173   0.2301   0.9526   0.2373   10.819   1.0633   9.5017   1.2490 1.317427 1.640296 
1 1 1   30   12   39 o   4.3308   1.1985   0.1543   0.1514   0.1814   0.2077   0.1236   0.2212   4.4518   1.6902   4.2097   1.6995 0.2421494 2.396911 
1 1 1   30   12   40 o   8.3919   0.8882   0.7834   0.1399   0.9681   0.1935   0.5807   0.2026   9.6151   1.0060   7.1687   1.4640 2.446457 1.776304 
1 1 1   30   12   41 o   3.8011   1.1072   0.0722   0.1399   0.1659   0.1997  -0.0182   0.1962   4.2546   1.6460   3.3476   1.4813 0.9069939 2.214427 
1 1 1   30   12   42 o   13.999   0.4804   2.0146   0.1343   1.9136   0.1904   2.1147   0.1895   13.639   0.6981   14.359   0.6600 -0.7199259 0.9607509 
1 1 1   30   12   43 o   4.7473   1.1226   0.2605   0.1261   0.2189   0.1755   0.3050   0.1813   4.4365   1.5733   5.0581   1.6017 -0.6215677 2.245191 
1 1 1   30   12   44 o   9.5465   0.6399   0.9647   0.1220   1.0083   0.1790   0.9270   0.1667   9.7387   0.9190   9.3544   0.8908 0.3843069 1.279847 
1 1 1   30   12   45 o   7.9591   0.6458   0.6809   0.1014   0.6801   0.1564   0.6816   0.1331   7.9067   0.9891   8.0115   0.8306 -0.1048322 1.291610 
1 1 1   30   12   46 o   3.5665   0.9286   0.1390   0.0881   0.1092   0.1247   0.1687   0.1245   3.3368   1.2988   3.7963   1.3274 -0.4594889 1.857107 
1 1 1   30   12   47 o   4.1423   0.9485   0.2199   0.0922   0.2582   0.1189   0.1621   0.1461   4.5596   1.2616   3.7250   1.4167 0.8345654 1.897071 
1 1 1   30   12   48 o   3.7350   0.8948   0.1690   0.0821   0.2089   0.1094   0.1174   0.1243   4.1236   1.2322   3.3464   1.2978 0.7771497 1.789573 
1 1 1   30   12   49 o   3.9311   0.8368   0.1834   0.0718   0.1441   0.0965   0.2319   0.1073   3.5032   1.1712   4.3591   1.1956 -0.8559155 1.673652 
1 1 1   30   12   50 o   2.4358   0.7491   0.0106   0.0677   0.0063   0.0911   0.0158   0.1013   2.3553   1.0274   2.5163   1.0904 -0.1609635 1.498206 
1 1 1   30   12   51 o   5.1477   0.5623   0.2803   0.0572   0.2498   0.0744   0.3246   0.0896   4.8220   0.7715   5.4734   0.8181 -0.6514072 1.124512 
1 1 1   30   12   52 o   2.3166   0.6964   0.0188   0.0561   0.0137   0.0750   0.0252   0.0844   2.2233   0.9503   2.4099   1.0182 -0.1866283 1.392755 
1 1 1   30   12   53 o   2.9232   0.7227   0.0918   0.0521   0.0849   0.0709   0.0998   0.0767   2.8312   1.0003   3.0153   1.0433 -0.1841736 1.445363 
1 1 1   30   12   54 o   3.0009   0.6786   0.0998   0.0460   0.0861   0.0621   0.1164   0.0685   2.8107   0.9394   3.1910   0.9795 -0.3802805 1.357162 
1 1 1   30   12   55 o   2.6876   0.6609   0.0754   0.0450   0.0998   0.0598   0.0433   0.0684   2.9798   0.9152   2.3954   0.9538 0.5843279 1.321839 
1 1 1   30   12   56 o   2.8969   0.7748   0.0803   0.0627   0.1095   0.0889   0.0514   0.0884   3.1519   1.1197   2.6419   1.0712 0.5100279 1.549571 
1 1 1   30   12   57 o   5.8834   0.4608   0.3574   0.0536   0.3190   0.0697   0.4132   0.0839   5.5119   0.6323   6.2548   0.6705 -0.7428951 0.9216039 
1 1 1   30   13    0 o   42.760   0.6857   18.340   0.8284   18.340   0.8284   18.340   0.8284   42.760   0.9697   42.760   0.9697 0.000000 0.000000 
1 1 1   30   13    1 o   23.457   1.0838   5.5429   0.5075   6.0131   0.7267   5.0951   0.7091   24.433   1.4871   22.480   1.5772 1.952290 2.167687 
1 1 1   30   13    2 o   19.187   1.3229   3.7246   0.5076   3.7892   0.7168   3.6596   0.7188   19.356   1.8517   19.018   1.8899 0.3384438 2.645831 
1 1 1   30   13    3 o   49.566   0.6505   24.637   0.6449   24.720   0.9140   24.555   0.9099   49.649   0.9205   49.483   0.9194 0.1655235 1.301037 
1 1 1   30   13    4 o   30.462   0.8726   9.3308   0.5303   10.194   0.7571   8.4996   0.7431   31.851   1.1885   29.073   1.2779 2.777769 1.745141 
1 1 1   30   13    5 o   19.073   1.3783   3.6781   0.5248   3.8073   0.7704   3.5661   0.7169   19.380   1.9877   18.766   1.9101 0.6142540 2.756695 
1 1 1   30   13    6 o   68.902   0.5963   47.585   0.8216   46.961   1.1506   48.234   1.1737   68.442   0.8405   69.362   0.8460 -0.9196396 1.192609 
1 1 1   30   13    7 o   51.696   0.6340   26.808   0.6553   27.048   0.9199   26.561   0.9337   51.933   0.8857   51.459   0.9073 0.4733887 1.267911 
1 1 1   30   13    8 o   38.166   0.8604   14.572   0.6460   14.235   0.8365   15.070   1.0167   37.640   1.1111   38.692   1.3139 -1.051830 1.720725 
1 1 1   30   13    9 o   54.925   0.6336   30.236   0.6957   31.202   1.0039   29.343   0.9649   55.768   0.9001   54.083   0.8921 1.685150 1.267266 
1 1 1   30   13   10 o   43.125   0.7441   18.674   0.6384   18.577   0.8584   18.794   0.9549   43.010   0.9979   43.241   1.1042 -0.2305794 1.488267 
1 1 1   30   13   11 o   9.4635   2.1183   0.8776   0.4805   1.3572   0.6733   0.3797   0.6860   11.229   2.9570   7.6986   3.0340 3.529964 4.236634 
1 1 1   30   13   12 o   33.901   0.8180   11.555   0.5544   11.937   0.7984   11.199   0.7704   34.442   1.1590   33.361   1.1546 1.081154 1.636020 
1 1 1   30   13   13 o   20.419   1.2173   4.2433   0.4952   3.8677   0.7063   4.6063   0.6944   19.512   1.8100   21.326   1.6282 -1.813610 2.434544 
1 1 1   30   13   14 o   21.754   1.1083   4.7981   0.4813   4.5112   0.6847   5.0784   0.6768   21.100   1.6225   22.407   1.5102 -1.306984 2.216518 
1 1 1   30   13   15 o   32.236   0.7573   10.506   0.4847   9.9568   0.7191   10.963   0.6560   31.447   1.1434   33.025   0.9932 -1.578735 1.514548 
1 1 1   30   13   16 o   17.532   1.1741   3.1343   0.4098   3.3640   0.5686   2.8860   0.5912   18.219   1.5604   16.845   1.7548 1.373779 2.348246 
1 1 1   30   13   17 o   23.403   0.8529   5.5275   0.3989   5.6977   0.5609   5.3532   0.5676   23.772   1.1797   23.034   1.2321 0.7384129 1.705754 
1 1 1   30   13   18 o   32.315   0.6528   10.502   0.4218   10.624   0.5922   10.376   0.6010   32.508   0.9108   32.122   0.9355 0.3868065 1.305650 
1 1 1   30   13   19 o   12.729   1.4785   1.6837   0.3644   1.3878   0.4977   2.0255   0.5350   11.399   2.2635   14.058   1.9027 -2.658491 2.956950 
1 1 1   30   13   20 o   19.227   0.9367   3.7512   0.3594   3.8754   0.4977   3.6157   0.5196   19.570   1.2715   18.884   1.3759 0.6859379 1.873437 
1 1 1   30   13   21 o   27.242   0.6772   7.4868   0.3680   7.6628   0.5060   7.2892   0.5362   27.591   0.9169   26.894   0.9969 0.6970806 1.354440 
1 1 1   30   13   22 o   9.3946   1.7002   0.9589   0.3220   0.8476   0.4527   1.0729   0.4582   8.8450   2.4671   9.9442   2.3400 -1.099133 3.400318 
1 1 1   30   13   23 o   14.719   1.0812   2.2096   0.3181   2.1570   0.4401   2.2672   0.4602   14.538   1.5137   14.899   1.5443 -0.3607941 2.162442 
1 1 1   30   13   24 o   4.3031   1.4246  -0.4516   0.3076  -0.6511   0.4141  -0.2062   0.4593   3.7239   1.8023   4.8823   2.2067 -1.158386 2.849185 
1 1 1   30   13   25 o   10.558   1.4776   1.2043   0.3000   1.2198   0.4085   1.1861   0.4420   10.667   1.9888   10.449   2.1858 0.2176304 2.955131 
1 1 1   30   13   26 o   20.892   0.7600   4.4209   0.3172   4.1305   0.4416   4.7305   0.4559   20.178   1.0942   21.605   1.0550 -1.426689 1.519995 
1 1 1   30   13   27 f   5.8191   1.6106   0.2446   0.2730   0.2822   0.3770   0.2031   0.3958   5.9336   2.2699   5.7046   2.2856 0.2289648 3.221267 
1 1 1   30   13   28 f   23.468   0.6122   5.5647   0.2862   5.5524   0.3876   5.5795   0.4243   23.450   0.8264   23.485   0.9034 -0.3503990E-01 1.224305 
1 1 1   30   13   29 o   13.574   0.9957   1.8900   0.2680   1.8355   0.3542   1.9631   0.4098   13.369   1.3248   13.779   1.4869 -0.4098005 1.991468 
1 1 1   30   13   30 o   18.093   0.6940   3.2879   0.2490   3.0396   0.3274   3.6288   0.3836   17.303   0.9461   18.884   1.0157 -1.581074 1.388082 
1 1 1   30   13   31 o   8.3093   1.4108   0.7673   0.2313   0.7452   0.3150   0.7932   0.3408   8.1936   1.9480   8.4249   2.0413 -0.2313099 2.821657 
1 1 1   30   13   32 o   14.600   0.9404   2.1914   0.2674   2.2867   0.4337   2.1329   0.3396   14.799   1.4653   14.401   1.1790 0.3985453 1.880700 
1 1 1   30   13   33 o   11.985   0.8684   1.4888   0.2079   1.5598   0.2922   1.4160   0.2958   12.287   1.1892   11.682   1.2658 0.6048832 1.736839 
1 1 1   30   13   34 o   4.2045   1.2644   0.0445   0.1862   0.0630   0.2568   0.0241   0.2704   4.2370   1.7821   4.1720   1.7942 0.6503677E-01 2.528888 
1 1 1   30   13   35 o   8.0886   1.1898   0.7086   0.1823   0.6175   0.2306   0.8604   0.2977   7.4426   1.5951   8.7346   1.7659 -1.292078 2.379678 
1 1 1   30   13   36 o   4.1799   1.1994   0.0846   0.1654   0.2145   0.2237  -0.0720   0.2457   4.7484   1.7655   3.6114   1.6240 1.136967 2.398843 
1 1 1   30   13   37 o   13.357   0.5722   1.8393   0.1521   1.9664   0.2102   1.6995   0.2203   13.865   0.7579   12.849   0.8575 1.015830 1.144396 
1 1 1   30   13   38 o   4.5086   1.1772   0.1975   0.1416   0.1448   0.1955   0.2557   0.2054   4.1537   1.6244   4.8635   1.7044 -0.7098618 2.354484 
1 1 1   30   13   39 o   8.3459   0.7851   0.7451   0.1301   0.8137   0.1800   0.6703   0.1881   8.7870   1.0242   7.9047   1.1901 0.8823490 1.570152 
1 1 1   30   13   40 o   4.2319   1.1016   0.1820   0.1240   0.2189   0.1719   0.1419   0.1790   4.4696   1.5599   3.9941   1.5559 0.4755137 2.203234 
1 1 1   30   13   41 o   5.8797   0.9899   0.4014   0.1148   0.3962   0.1594   0.4070   0.1656   5.8485   1.3829   5.9109   1.4168 -0.6244802E-01 1.979879 
1 1 1   30   13   42 o   3.4604   0.9908   0.0787   0.1089   0.0186   0.1518   0.1423   0.1563   3.0901   1.3369   3.8308   1.4627 -0.7407606 1.981635 
1 1 1   30   13   43 o   3.6778   1.0047   0.1067   0.1092   0.2247   0.1660   0.0166   0.1450   4.3667   1.5322   2.9890   1.3000 1.377676 2.009354 
1 1 1   30   13   44 f   8.3977   0.5976   0.7546   0.0997   0.7652   0.1499   0.7462   0.1336   8.4199   0.8901   8.3755   0.7978 0.4439259E-01 1.195289 
1 1 1   30   13   45 o   5.5779   0.8626   0.3754   0.0936   0.3559   0.1310   0.3959   0.1337   5.4118   1.2369   5.7439   1.2027 -0.3320189 1.725270 
1 1 1   30   13   46 o   4.1861   0.9473   0.2121   0.0908   0.1529   0.1200   0.2915   0.1389   3.6092   1.2989   4.7630   1.3792 -1.153748 1.894578 
1 1 1   30   13   47 o   3.1782   0.8611   0.1011   0.0760   0.0816   0.1003   0.1272   0.1163   2.9620   1.1624   3.3945   1.2707 -0.4325798 1.722182 
1 1 1   30   13   48 o   3.1921   0.8201   0.1109   0.0687   0.1352   0.0927   0.0813   0.1023   3.4123   1.1479   2.9720   1.1715 0.4403062 1.640182 
1 1 1   30   13   49 o   4.0856   0.6982   0.1964   0.0612   0.2770   0.0842   0.1062   0.0891   5.0488   0.8342   3.1223   1.1199 1.926452 1.396428 
1 1 1   30   13   50 f   3.1854   0.7460   0.1149   0.0562   0.1377   0.0775   0.0895   0.0817   3.4397   1.0396   2.9311   1.0702 0.5086267 1.491976 
1 1 1   30   13   51 o   3.3602   0.6874   0.1310   0.0502   0.1620   0.0688   0.0956   0.0735   3.7616   0.9202   2.9587   1.0213 0.8028934 1.374728 
1 1 1   30   13   52 o   2.0366   0.6327  -0.0071   0.0502  -0.0279   0.0705   0.0143   0.0714   1.8894   0.8582   2.1838   0.9299 -0.2943923 1.265373 
1 1 1   30   13   53 o   2.9018   0.6627   0.0932   0.0444   0.1102   0.0616   0.0749   0.0641   3.1170   0.9232   2.6865   0.9510 0.4305069 1.325406 
1 1 1   30   13   54 o   2.1284   0.6332   0.0165   0.0462   0.0297   0.0636   0.0018   0.0671   2.2196   0.9054   2.0372   0.8854 0.1823716 1.266350 
1 1 1   30   13   55 o   1.9338   0.6027  -0.0057   0.0446   0.0001   0.0567  -0.0152   0.0724   1.8747   0.8140   1.9928   0.8891 -0.1180820 1.205465 
1 1 1   30   13   56 f   2.0609   0.6249  -0.0039   0.0486   0.0423   0.0679  -0.0525   0.0696   2.3807   0.9492   1.7411   0.8129 0.6396517 1.249723 
1 1 1   30   14    0 o   15.938   1.5107   2.7008   0.6619   2.7008   0.6619   2.7008   0.6619   15.938   2.1364   15.938   2.1364 0.000000 0.000000 
1 1 1   30   14    1 o   26.481   0.9100   7.0652   0.4818   7.1305   0.6926   7.0040   0.6706   26.597   1.3020   26.365   1.2717 0.2321415 1.820041 
1 1 1   30   14    2 o   29.179   0.8356   8.5723   0.4875   8.3165   0.6893   8.8282   0.6895   28.741   1.1992   29.617   1.1640 -0.8766823 1.671258 
1 1 1   30   14    3 o   24.932   0.9209   6.2618   0.4588   6.6269   0.6576   5.9156   0.6405   25.642   1.2823   24.221   1.3221 1.421061 1.841811 
1 1 1   30   14    4 o   36.642   0.7210   13.482   0.5271   13.654   0.7751   13.334   0.7189   36.853   1.0516   36.431   0.9867 0.4221992 1.442068 
1 1 1   30   14    5 o   28.045   0.8821   7.9058   0.4941   8.2989   0.7219   7.5593   0.6778   28.697   1.2578   27.392   1.2372 1.305077 1.764261 
1 1 1   30   14    6 o   6.2399   1.8990  -0.0194   0.4292   0.0254   0.6066  -0.0643   0.6073   6.3501   2.7077   6.1297   2.6632 0.2203398 3.797983 
1 1 1   30   14    7 o   40.326   0.6572   16.330   0.5300   15.985   0.7442   16.685   0.7550   39.893   0.9327   40.759   0.9262 -0.8654785 1.314417 
1 1 1   30   14    8 o   12.872   1.7283   1.7510   0.4275   1.6464   0.5786   1.8767   0.6344   12.452   2.4093   13.293   2.4785 -0.8411312 3.456519 
1 1 1   30   14    9 f   20.751   1.0744   4.3441   0.4440   4.2091   0.5971   4.5110   0.6641   20.401   1.4633   21.101   1.5736 -0.7003422 2.148853 
1 1 1   30   14   10 o   36.540   0.6985   13.450   0.5070   13.665   0.6819   13.183   0.7584   36.881   0.9244   36.200   1.0475 0.6810417 1.397047 
1 1 1   30   14   11 o   6.5010   1.9153   0.1268   0.4131   0.1182   0.5808   0.1355   0.5877   6.4600   2.6967   6.5420   2.7206 -0.8208275E-01 3.830662 
1 1 1   30   14   12 o   34.729   0.6905   12.128   0.4796   12.246   0.6843   12.013   0.6723   34.895   0.9805   34.562   0.9726 0.3328323 1.381043 
1 1 1   30   14   13 o   16.349   1.2593   2.7359   0.4095   3.0615   0.5789   2.4099   0.5793   17.346   1.6687   15.353   1.8865 1.993014 2.518641 
1 1 1   30   14   14 o   26.393   0.8071   7.0256   0.4259   6.8098   0.5987   7.2467   0.6060   25.981   1.1522   26.806   1.1304 -0.8248539 1.614142 
1 1 1   30   14   15 o   16.680   1.2441   2.8497   0.4137   2.6028   0.5870   3.0932   0.5831   15.944   1.8409   17.416   1.6739 -1.472486 2.488158 
1 1 1   30   14   16 o   9.4698   1.9302   0.9726   0.3915   0.7638   0.5654   1.1650   0.5427   8.6032   2.8347   10.336   2.6206 -1.733083 3.860491 
1 1 1   30   14   17 f   9.4173   1.9252   0.9633   0.3830   0.9221   0.5566   1.0004   0.5279   9.2492   2.7830   9.5853   2.6610 -0.3360901 3.850496 
1 1 1   30   14   18 o   26.117   0.7068   6.8777   0.3692   6.8102   0.5238   6.9443   0.5203   25.988   1.0078   26.246   0.9913 -0.2582035 1.413581 
1 1 1   30   14   19 o   8.1896   1.7166   0.7027   0.3164   0.9965   0.4466   0.4064   0.4485   9.5720   2.3474   6.8071   2.5052 2.764927 3.433128 
1 1 1   30   14   20 o   11.185   1.4496   1.3309   0.3122   0.9340   0.4316   1.7663   0.4521   9.2581   2.3309   13.112   1.7239 -3.853472 2.899168 
1 1 1   30   14   21 o   5.5446   1.6626   0.0334   0.3227  -0.0945   0.4434   0.1775   0.4705   5.0656   2.2361   6.0236   2.4610 -0.9579506 3.325170 
1 1 1   30   14   22 o   18.580   0.8761   3.5042   0.3252   3.3786   0.4480   3.6441   0.4728   18.231   1.2288   18.929   1.2490 -0.6976833 1.752125 
1 1 1   30   14   23 o   12.850   1.2076   1.7337   0.3052   2.0072   0.4220   1.4336   0.4420   13.976   1.5097   11.724   1.8852 2.252401 2.415169 
1 1 1   30   14   24 o   27.505   0.5900   7.6257   0.3244   7.3828   0.4493   7.8900   0.4687   27.049   0.8306   27.960   0.8382 -0.9114037 1.180004 
1 1 1   30   14   25 o   5.1872   1.5629   0.0430   0.2862   0.1209   0.3875  -0.0505   0.4245   5.3523   2.2165   5.0221   2.2041 0.3301220 3.125824 
1 1 1   30   14   26 o   17.488   0.8462   3.1658   0.2901   3.3799   0.3828   2.8769   0.4446   18.235   1.0495   16.742   1.3277 1.493021 1.692455 
1 1 1   30   14   27 o   7.9405   1.5447   0.6916   0.2527   0.5893   0.3384   0.8205   0.3799   7.3177   2.1636   8.5633   2.2054 -1.245650 3.089476 
1 1 1   30   14   28 o   4.8967   1.4476   0.0476   0.2407  -0.0958   0.3209   0.2322   0.3640   4.1900   1.8709   5.6035   2.2095 -1.413478 2.895253 
1 1 1   30   14   29 o   19.099   0.5980   3.6834   0.2274   3.5448   0.3053   3.8561   0.3409   18.706   0.8161   19.492   0.8744 -0.7857285 1.196087 
1 1 1   30   14   30 o   9.1976   1.1336   0.8941   0.2022   0.7342   0.2717   1.0928   0.3028   8.1793   1.7157   10.216   1.4822 -2.036558 2.267237 
1 1 1   30   14   31 o   10.048   1.2249   1.2024   0.2202   0.7711   0.3561   1.4694   0.2802   8.1763   2.1494   11.920   1.1754 -3.744184 2.449792 
1 1 1   30   14   32 o   9.4329   0.9435   0.9286   0.1773   0.8434   0.2395   1.0319   0.2639   8.9565   1.3371   9.9093   1.3314 -0.9528179 1.886935 
1 1 1   30   14   33 o   13.917   0.6294   1.9819   0.1749   1.9251   0.2387   2.0478   0.2569   13.709   0.8705   14.124   0.9093 -0.4147892 1.258846 
1 1 1   30   14   34 o   7.7384   1.1692   0.6808   0.1738   0.7050   0.2287   0.6476   0.2675   7.9854   1.4875   7.4914   1.8044 0.4940324 2.338454 
1 1 1   30   14   35 f   7.1033   1.0905   0.5666   0.1507   0.4881   0.2060   0.6570   0.2210   6.5417   1.5880   7.6648   1.4949 -1.123091 2.180989 
1 1 1   30   14   36 o   8.8355   0.8149   0.8268   0.1435   0.7388   0.1991   0.9219   0.2070   8.3278   1.1957   9.3432   1.1075 -1.015348 1.629814 
1 1 1   30   14   37 o   7.4532   0.9510   0.6044   0.1380   0.5287   0.1824   0.7057   0.2109   6.8510   1.3797   8.0555   1.3093 -1.204482 1.902000 
1 1 1   30   14   38 o   10.951   0.5771   1.2399   0.1261   1.1673   0.1720   1.3243   0.1855   10.608   0.8107   11.294   0.8214 -0.6855745 1.154106 
1 1 1   30   14   39 o   5.1198   1.0650   0.3105   0.1183   0.3648   0.1616   0.2477   0.1737   5.5864   1.4381   4.6531   1.5712 0.9332604 2.129944 
1 1 1   30   14   40 o   5.4648   0.9919   0.3503   0.1091   0.3204   0.1512   0.3829   0.1578   5.2147   1.4138   5.7148   1.3915 -0.5000362 1.983722 
1 1 1   30   14   41 o   4.8432   0.9614   0.2731   0.1015   0.1719   0.1395   0.3868   0.1479   3.9456   1.4024   5.7409   1.3156 -1.795256 1.922837 
1 1 1   30   14   42 o   5.8789   0.8550   0.4040   0.0972   0.3878   0.1389   0.4196   0.1360   5.7330   1.2463   6.0249   1.1708 -0.2918367 1.709994 
1 1 1   30   14   43 o   3.0086   0.8888   0.0593   0.0893   0.0491   0.1241   0.0702   0.1286   2.9292   1.2359   3.0879   1.2776 -0.1587105 1.777559 
1 1 1   30   14   44 o   5.1994   0.8804   0.3280   0.0907   0.4034   0.1354   0.2668   0.1220   5.7743   1.2114   4.6245   1.2778 1.149763 1.760720 
1 1 1   30   14   45 o   3.4523   0.9000   0.1325   0.0847   0.1768   0.1141   0.0781   0.1264   3.8105   1.2735   3.0940   1.2719 0.7164938 1.799910 
1 1 1   30   14   46 o   5.8009   0.6130   0.3680   0.0708   0.3678   0.0961   0.3682   0.1048   5.8228   0.8249   5.7791   0.9069 0.4370642E-01 1.225951 
1 1 1   30   14   47 o   2.7469   0.8169   0.0430   0.0758   0.0337   0.1017   0.0546   0.1139   2.6308   1.1147   2.8630   1.1945 -0.2321596 1.633837 
1 1 1   30   14   48 o   5.4116   0.5657   0.3150   0.0610   0.3315   0.0907   0.3014   0.0825   5.5305   0.8197   5.2928   0.7798 0.2376842 1.131355 
1 1 1   30   14   49 o   2.9317   0.7352   0.0904   0.0555   0.1200   0.0760   0.0567   0.0812   3.2366   1.0384   2.6268   1.0410 0.6098635 1.470369 
1 1 1   30   14   50 o   2.0842   0.6482  -0.0081   0.0528  -0.0308   0.0735   0.0161   0.0760   1.9155   0.8716   2.2529   0.9596 -0.3373424 1.296340 
1 1 1   30   14   51 o   2.3537   0.6699   0.0366   0.0487   0.0197   0.0668   0.0558   0.0712   2.1714   0.9110   2.5360   0.9825 -0.3646193 1.339878 
1 1 1   30   14   52 o   2.6324   0.6697   0.0693   0.0455   0.0531   0.0639   0.0858   0.0647   2.4489   0.9355   2.8159   0.9586 -0.3669839 1.339389 
1 1 1   30   14   53 o   2.2733   0.6126   0.0353   0.0418   0.0777   0.0584  -0.0090   0.0598   2.6928   0.9110   1.8538   0.8193 0.8390397 1.225230 
1 1 1   30   14   54 o   2.7388   0.5866   0.0831   0.0348   0.0865   0.0462   0.0787   0.0529   2.7913   0.7912   2.6863   0.8662 0.1050129 1.173130 
1 1 1   30   14   55 o   2.2067   0.6152   0.0267   0.0408  -0.0016   0.0529   0.0681   0.0640   1.8028   0.7846   2.6106   0.9478 -0.8078142 1.230391 
1 1 1   30   15    0 f   32.803   0.6844   10.819   0.6337   10.819   0.6337   10.819   0.6337   32.803   0.9679   32.803   0.9679 0.000000 0.000000 
1 1 1   30   15    1 o   35.753   0.6512   12.848   0.4656   13.038   0.6623   12.662   0.6547   36.016   0.9195   35.491   0.9224 0.5243683 1.302415 
1 1 1   30   15    2 o   14.854   1.3199   2.2572   0.3914   2.3794   0.5489   2.1308   0.5582   15.275   1.7968   14.432   1.9340 0.8422880 2.639875 
1 1 1   30   15    3 o   38.135   0.6345   14.664   0.4823   13.663   0.6941   15.599   0.6706   36.862   0.9415   39.407   0.8508 -2.545044 1.268955 
1 1 1   30   15    4 o   26.681   0.7880   7.1776   0.4201   6.8052   0.5929   7.5531   0.5954   25.980   1.1410   27.381   1.0872 -1.400660 1.576038 
1 1 1   30   15    5 o   19.342   1.0454   3.8155   0.4018   4.2084   0.5604   3.3996   0.5765   20.391   1.3741   18.293   1.5758 2.098442 2.090765 
1 1 1   30   15    6 f   29.523   0.7548   8.8040   0.4445   8.2214   0.6362   9.3595   0.6213   28.557   1.1140   30.489   1.0188 -1.932726 1.509658 
1 1 1   30   15    7 o   32.118   0.6944   10.381   0.4457   10.334   0.6182   10.432   0.6432   32.047   0.9646   32.190   0.9991 -0.1435814 1.388739 
1 1 1   30   15    8 o   26.068   0.7646   6.8406   0.3983   6.5205   0.5516   7.1895   0.5759   25.432   1.0844   26.705   1.0783 -1.273918 1.529231 
1 1 1   30   15    9 o   27.674   0.7701   7.7600   0.4221   8.0138   0.5648   7.4389   0.6353   28.207   1.0011   27.141   1.1704 1.066120 1.540152 
1 1 1   30   15   10 o   21.740   0.9136   4.7592   0.3941   4.5903   0.5218   4.9837   0.6014   21.307   1.2245   22.174   1.3562 -0.8667755 1.827237 
1 1 1   30   15   11 o   16.836   1.0813   2.8828   0.3627   2.5583   0.5040   3.2315   0.5224   15.842   1.5907   17.830   1.4650 -1.988508 2.162552 
1 1 1   30   15   12 o   9.5889   1.7692   1.0016   0.3430   1.0346   0.4726   0.9648   0.4985   9.7588   2.4284   9.4191   2.5737 0.3397179 3.538487 
1 1 1   30   15   13 o   12.290   1.4187   1.6098   0.3335   1.8869   0.4606   1.3044   0.4835   13.577   1.6964   11.004   2.2743 2.572724 2.837335 
1 1 1   30   15   14 o   15.501   1.1486   2.4594   0.3556   2.3085   0.5030   2.6101   0.5027   15.015   1.6750   15.988   1.5722 -0.9729614 2.297246 
1 1 1   30   15   15 o   5.8675   1.7278   0.1145   0.3362   0.1514   0.4781   0.0784   0.4728   5.9961   2.4705   5.7389   2.4162 0.2571630 3.455610 
1 1 1   30   15   16 o   10.425   1.6872   1.1756   0.3442   1.3599   0.5112   1.0229   0.4655   11.181   2.3594   9.6683   2.4126 1.512924 3.374471 
1 1 1   30   15   17 o   23.110   0.7838   5.4029   0.3610   5.4432   0.5346   5.3692   0.4893   23.177   1.1533   23.042   1.0618 0.1350689 1.567672 
1 1 1   30   15   18 o   7.3516   1.8904   0.4971   0.3651   0.3362   0.5218   0.6514   0.5111   6.7604   2.6515   7.9427   2.6951 -1.182367 3.780758 
1 1 1   30   15   19 o   31.178   0.6813   9.8192   0.4241   9.9493   0.6195   9.7046   0.5818   31.363   0.9877   30.992   0.9386 0.3710194 1.362516 
1 1 1   30   15   20 o   11.990   1.6224   1.5666   0.3793   1.8573   0.5384   1.2803   0.5344   13.287   2.0262   10.692   2.5343 2.594194 3.244735 
1 1 1   30   15   21 o   10.076   1.5466   1.1153   0.3009   1.1063   0.4013   1.1268   0.4547   10.071   2.0635   10.080   2.3044 -0.9280205E-02 3.093245 
1 1 1   30   15   22 o   9.5174   1.5345   0.9984   0.2828   0.9896   0.3696   1.0107   0.4391   9.5189   2.0045   9.5160   2.3241 0.2992630E-02 3.069094 
1 1 1   30   15   23 o   17.100   0.8532   2.9709   0.2890   2.8663   0.3805   3.1136   0.4444   16.768   1.1347   17.433   1.2746 -0.6649818 1.706492 
1 1 1   30   15   24 o   25.835   0.5676   6.7694   0.2908   6.9509   0.3900   6.5421   0.4364   26.246   0.7429   25.424   0.8582 0.8215389 1.135100 
1 1 1   30   15   25 f   10.131   1.2067   1.1147   0.2337   1.3385   0.3245   0.8738   0.3367   11.364   1.4279   8.8972   1.9457 2.467049 2.413381 
1 1 1   30   15   26 o   15.735   0.7148   2.5273   0.2247   2.6058   0.3135   2.4443   0.3222   15.996   0.9799   15.474   1.0410 0.5218468 1.429628 
1 1 1   30   15   27 f   9.1462   1.1423   0.8878   0.2031   0.7453   0.2759   1.0565   0.3002   8.2441   1.7287   10.048   1.4937 -1.804268 2.284654 
1 1 1   30   15   28 o   5.8398   1.4079   0.3573   0.1971   0.3555   0.2731   0.3594   0.2849   5.8154   1.9701   5.8642   2.0119 -0.4885006E-01 2.815850 
1 1 1   30   15   29 o   5.6886   1.3029   0.3287   0.1851   0.5335   0.2578   0.1109   0.2658   6.8735   1.8386   4.5037   1.8466 2.369799 2.605837 
1 1 1   30   15   30 o   7.9020   1.1616   0.6991   0.1772   0.7454   0.2430   0.6466   0.2591   8.2367   1.5324   7.5673   1.7460 0.6693840 2.323149 
1 1 1   30   15   31 o   12.235   0.7083   1.5471   0.1733   1.5823   0.2455   1.5122   0.2447   12.378   0.9916   12.093   1.0117 0.2852421 1.416641 
1 1 1   30   15   32 o   8.9267   0.8966   0.8444   0.1599   0.8496   0.2214   0.8388   0.2312   8.9685   1.2342   8.8849   1.3008 0.8362198E-01 1.793167 
1 1 1   30   15   33 o   5.3688   1.1833   0.3013   0.1489   0.1512   0.1992   0.4915   0.2243   4.2306   1.6426   6.5069   1.7037 -2.276328 2.366572 
1 1 1   30   15   34 o   12.541   0.6036   1.6447   0.1494   1.8712   0.2068   1.3971   0.2162   13.495   0.7660   11.587   0.9330 1.908475 1.207145 
1 1 1   30   15   35 o   4.1457   1.1306   0.1544   0.1335   0.1867   0.1835   0.1182   0.1945   4.3202   1.6003   3.9711   1.5975 0.3491468 2.261195 
1 1 1   30   15   36 o   8.3289   0.7656   0.7294   0.1256   0.5733   0.1681   0.9268   0.1890   7.3001   1.1511   9.3578   1.0097 -2.057726 1.531196 
1 1 1   30   15   37 o   4.2034   1.0642   0.1750   0.1250   0.2918   0.1651   0.0183   0.1913   4.9853   1.5192   3.4215   1.4907 1.563840 2.128371 
1 1 1   30   15   38 o   8.2413   0.6781   0.7183   0.1115   0.6601   0.1514   0.7872   0.1647   7.8780   0.9608   8.6046   0.9573 -0.7265735 1.356259 
1 1 1   30   15   39 o   3.3125   0.9679   0.0712   0.1040   0.0678   0.1432   0.0749   0.1514   3.2642   1.3492   3.3609   1.3882 -0.9672880E-01 1.935832 
1 1 1   30   15   40 o   10.555   0.4498   1.1584   0.0946   1.1865   0.1296   1.1263   0.1384   10.711   0.6051   10.399   0.6656 0.3115129 0.8995860 
1 1 1   30   15   41 o   3.7076   0.9546   0.1550   0.0925   0.1893   0.1344   0.1241   0.1274   3.9656   1.3797   3.4496   1.3198 0.5159624 1.909247 
1 1 1   30   15   42 o   3.9485   0.8658   0.1785   0.0836   0.0697   0.1155   0.2979   0.1210   2.9723   1.2177   4.9248   1.2310 -1.952485 1.731509 
1 1 1   30   15   43 o   3.8543   0.8878   0.1813   0.0789   0.1987   0.1103   0.1631   0.1128   4.0198   1.2451   3.6887   1.2659 0.3311253 1.775563 
1 1 1   30   15   44 o   8.4833   0.4653   0.7615   0.0783   0.8666   0.1109   0.6569   0.1107   9.1008   0.6094   7.8658   0.7034 1.234959 0.9306794 
1 1 1   30   15   45 o   3.9626   0.8080   0.1887   0.0676   0.1834   0.0955   0.1941   0.0956   3.9072   1.1471   4.0180   1.1383 -0.1108015 1.616073 
1 1 1   30   15   46 o   2.8450   0.7904   0.0642   0.0680   0.1145   0.0982   0.0179   0.0943   3.2302   1.1738   2.4598   1.0588 0.7703519 1.580725 
1 1 1   30   15   47 o   2.3965   0.7309   0.0113   0.0640  -0.0090   0.0871   0.0351   0.0943   2.2182   0.9837   2.5748   1.0814 -0.3566525 1.461831 
1 1 1   30   15   48 o   3.9063   0.7356   0.1791   0.0607   0.1202   0.0853   0.2396   0.0865   3.2507   1.1010   4.5619   0.9759 -1.311167 1.471287 
1 1 1   30   15   49 o   2.6525   0.7410   0.0584   0.0581   0.0498   0.0802   0.0678   0.0843   2.5598   1.0273   2.7452   1.0682 -0.1853371 1.482071 
1 1 1   30   15   50 o   1.7919   0.5884  -0.0498   0.0509  -0.0402   0.0705  -0.0603   0.0737   1.8193   0.8371   1.7645   0.8271 0.5487025E-01 1.176845 
1 1 1   30   15   51 o   2.3936   0.6413   0.0445   0.0446   0.0054   0.0635   0.0827   0.0627   2.0147   0.8680   2.7724   0.9442 -0.7576945 1.282543 
1 1 1   30   15   52 o   3.0133   0.6103   0.1012   0.0391   0.0809   0.0540   0.1235   0.0566   2.7193   0.8756   3.3072   0.8504 -0.5878556 1.220612 
1 1 1   30   15   53 o   2.3763   0.5880   0.0528   0.0361   0.0236   0.0502   0.0841   0.0520   1.9942   0.8076   2.7585   0.8547 -0.7642521 1.175942 
1 1 1   30   16    0 o   3.5802   1.7021  -0.1394   0.4729  -0.1394   0.4729  -0.1394   0.4729   3.5802   2.4071   3.5802   2.4071 0.000000 0.000000 
1 1 1   30   16    1 o   22.971   0.8061   5.3323   0.3703   5.3559   0.5227   5.3085   0.5248   23.023   1.1351   22.919   1.1450 0.1040459 1.612299 
1 1 1   30   16    2 o   14.983   1.1981   2.3028   0.3568   2.6132   0.5082   2.0009   0.5011   16.002   1.5880   13.964   1.7944 2.038301 2.396160 
1 1 1   30   16    3 o   42.220   0.5474   17.911   0.4622   18.095   0.6575   17.732   0.6499   42.433   0.7747   42.006   0.7736 0.4272728 1.094783 
1 1 1   30   16    4 f   7.5878   1.8306   0.5527   0.3430   0.7717   0.4873   0.3377   0.4829   8.5056   2.6132   6.6701   2.5641 1.835549 3.661122 
1 1 1   30   16    5 o   18.754   0.9520   3.5667   0.3557   3.1597   0.4937   4.0064   0.5131   17.631   1.4000   19.877   1.2905 -2.246315 1.904058 
1 1 1   30   16    6 o   16.013   1.1024   2.6085   0.3514   2.2758   0.4831   2.9823   0.5121   14.920   1.6190   17.107   1.4967 -2.186948 2.204829 
1 1 1   30   16    7 o   21.576   0.8261   4.7103   0.3565   4.7292   0.5067   4.6918   0.5016   21.618   1.1719   21.534   1.1648 0.8418465E-01 1.652298 
1 1 1   30   16    8 o   31.822   0.6103   10.198   0.3881   10.730   0.5500   9.6704   0.5476   32.654   0.8421   30.990   0.8836 1.664501 1.220628 
1 1 1   30   16    9 o   27.393   0.6829   7.5727   0.3738   7.9134   0.5277   7.2296   0.5296   28.018   0.9418   26.768   0.9893 1.249054 1.365877 
1 1 1   30   16   10 o   11.990   1.6439   1.4200   0.3751   1.1060   0.4615   2.0314   0.6439   10.074   2.3343   13.906   2.3154 -3.831535 3.287850 
1 1 1   30   16   11 o   9.4103   1.7298   0.9719   0.3286   0.9563   0.4679   0.9871   0.4617   9.3340   2.4683   9.4867   2.4240 -0.1526976 3.459501 
1 1 1   30   16   12 o   25.777   0.6791   6.7040   0.3496   7.2173   0.5009   6.2165   0.4882   26.745   0.9364   24.810   0.9838 1.935091 1.358222 
1 1 1   30   16   13 f   20.927   0.7716   4.4343   0.3228   4.3684   0.4496   4.5044   0.4639   20.769   1.0824   21.085   1.1000 -0.3163738 1.543237 
1 1 1   30   16   14 o   11.109   1.3827   1.3063   0.3002   1.1967   0.4195   1.4213   0.4297   10.523   2.0668   11.695   1.8372 -1.172374 2.765333 
1 1 1   30   16   15 o   10.523   1.5940   1.2182   0.3229   1.2405   0.4267   1.1883   0.4940   10.703   2.0670   10.343   2.4270 0.3601103 3.187935 
1 1 1   30   16   16 o   10.368   1.6119   1.1864   0.3232   1.1914   0.4304   1.1800   0.4894   10.444   2.1341   10.292   2.4162 0.1524305 3.223749 
1 1 1   30   16   17 o   22.735   0.8093   5.2779   0.3666   5.5323   0.5058   4.9962   0.5322   23.335   1.0837   22.135   1.2021 1.199652 1.618508 
1 1 1   30   16   18 o   8.5222   1.6480   0.7680   0.3101   0.3756   0.4208   1.2346   0.4588   6.4781   2.4187   10.566   2.2391 -4.088321 3.296020 
1 1 1   30   16   19 o   16.251   0.9636   2.7063   0.3125   2.5985   0.4255   2.8325   0.4605   15.909   1.3373   16.593   1.3876 -0.6842594 1.927160 
1 1 1   30   16   20 o   26.425   0.5908   7.0591   0.3118   7.0382   0.4287   7.0826   0.4542   26.392   0.8122   26.459   0.8583 -0.6697845E-01 1.181650 
1 1 1   30   16   21 f   12.971   1.0427   1.7430   0.2701   1.7801   0.3946   1.7104   0.3704   13.090   1.5075   12.852   1.4409 0.2379370 2.085303 
1 1 1   30   16   22 o   4.8253   1.4133  -0.0106   0.2435   0.3109   0.3513  -0.3080   0.3379   5.8877   2.2076   3.7629   1.7652 2.124802 2.826535 
1 1 1   30   16   23 o   5.3549   1.4611   0.1769   0.2404  -0.0873   0.3492   0.4151   0.3316   4.3934   1.9570   6.3164   2.1702 -1.923002 2.922241 
1 1 1   30   16   24 o   19.286   0.5658   3.7678   0.2182   3.6735   0.3051   3.8666   0.3121   19.038   0.8012   19.533   0.7990 -0.4948654 1.131528 
1 1 1   30   16   25 o   23.232   0.4723   5.4521   0.2192   5.4262   0.3023   5.4808   0.3183   23.180   0.6520   23.285   0.6835 -0.1050549 0.9446302 
1 1 1   30   16   26 o   9.1542   1.0554   0.9025   0.1877   0.9796   0.2607   0.8196   0.2703   9.6677   1.3484   8.6407   1.6239 1.026957 2.110763 
1 1 1   30   16   27 o   7.4115   1.2303   0.6171   0.1790   0.5889   0.2428   0.6507   0.2649   7.2380   1.7034   7.5851   1.7758 -0.3470440 2.460664 
1 1 1   30   16   28 o   6.5946   1.2528   0.4945   0.1685   0.4701   0.2305   0.5224   0.2470   6.4305   1.7471   6.7586   1.7959 -0.3280826 2.505534 
1 1 1   30   16   29 o   4.2027   1.2314   0.0917   0.1697   0.1322   0.2246   0.0377   0.2592   4.3060   1.7231   4.0994   1.7597 0.2065916 2.462878 
1 1 1   30   16   30 o   11.947   0.7071   1.4907   0.1680   1.3886   0.2451   1.5810   0.2306   11.530   1.0630   12.364   0.9327 -0.8338308 1.414205 
1 1 1   30   16   31 o   4.7767   1.2078   0.2282   0.1510   0.1250   0.2124   0.3337   0.2147   4.1482   1.6692   5.4051   1.7462 -1.256969 2.415612 
1 1 1   30   16   32 o   5.0581   1.1066   0.2769   0.1388   0.4551   0.1916   0.0800   0.2014   6.2814   1.5357   3.8348   1.5936 2.446561 2.213165 
1 1 1   30   16   33 o   4.9392   1.1665   0.2766   0.1348   0.2628   0.1807   0.2939   0.2022   4.8200   1.6026   5.0585   1.6954 -0.2384610 2.332991 
1 1 1   30   16   34 o   5.1043   1.1269   0.3033   0.1267   0.2819   0.1689   0.3308   0.1917   4.9271   1.5437   5.2815   1.6422 -0.3543596 2.253838 
1 1 1   30   16   35 o   4.1402   1.0806   0.1767   0.1192   0.2063   0.1650   0.1444   0.1725   4.3319   1.5266   3.9485   1.5296 0.3834524 2.161103 
1 1 1   30   16   36 o   3.3669   0.9606   0.0406   0.1116   0.1805   0.1535  -0.1164   0.1625   4.0897   1.4694   2.6442   1.2375 1.445536 1.921102 
1 1 1   30   16   37 o   7.7545   0.6731   0.6445   0.1041   0.6354   0.1416   0.6551   0.1535   7.7137   0.9182   7.7953   0.9845 -0.8157396E-01 1.346220 
1 1 1   30   16   38 o   4.6978   0.9744   0.2609   0.0990   0.1905   0.1321   0.3513   0.1497   4.0319   1.3702   5.3636   1.3858 -1.331639 1.948800 
1 1 1   30   16   39 o   8.1925   0.5477   0.7248   0.0883   0.8171   0.1208   0.6189   0.1294   8.8154   0.6851   7.5695   0.8546 1.245851 1.095332 
1 1 1   30   16   40 o   5.2183   0.8318   0.3274   0.0847   0.3129   0.1167   0.3435   0.1230   5.0986   1.1691   5.3380   1.1834 -0.2393718 1.663543 
1 1 1   30   16   41 o   3.3243   0.8808   0.1188   0.0795   0.0968   0.1101   0.1427   0.1149   3.1324   1.2203   3.5162   1.2704 -0.3837838 1.761523 
1 1 1   30   16   42 o   3.4607   0.8371   0.1307   0.0746   0.0559   0.1051   0.2069   0.1061   2.8066   1.1575   4.1147   1.2095 -1.308162 1.674131 
1 1 1   30   16   43 o   7.2303   0.5017   0.5596   0.0716   0.5876   0.0958   0.5241   0.1079   7.4765   0.6405   6.9841   0.7724 0.4923964 1.003453 
1 1 1   30   16   44 f   5.0096   0.6818   0.2775   0.0665   0.3484   0.1022   0.2253   0.0877   5.6197   0.9095   4.3994   1.0159 1.220336 1.363604 
1 1 1   30   16   45 o   3.8978   0.7368   0.1792   0.0598   0.2228   0.0841   0.1347   0.0850   4.3927   0.9822   3.4029   1.0985 0.9898248 1.473588 
1 1 1   30   16   46 o   2.5320   0.7289   0.0442   0.0581   0.0408   0.0809   0.0478   0.0835   2.4926   1.0198   2.5714   1.0418 -0.7886887E-01 1.457850 
1 1 1   30   16   47 o   2.4998   0.7068   0.0463   0.0537   0.0320   0.0745   0.0617   0.0775   2.3591   0.9739   2.6406   1.0246 -0.2814858 1.413666 
1 1 1   30   16   48 o   2.8407   0.7172   0.0841   0.0517   0.0702   0.0724   0.0987   0.0739   2.6873   1.0033   2.9941   1.0250 -0.3068268 1.434320 
1 1 1   30   16   49 o   2.0107   0.6304  -0.0105   0.0504  -0.0097   0.0681  -0.0114   0.0749   1.9702   0.8722   2.0511   0.9105 -0.8086264E-01 1.260791 
1 1 1   30   16   50 o   2.3880   0.6555   0.0406   0.0476  -0.0041   0.0698   0.0795   0.0651   2.0321   0.8927   2.7439   0.9601 -0.7118039 1.311049 
1 1 1   30   16   51 o   2.6333   0.6010   0.0705   0.0411   0.0075   0.0622   0.1192   0.0547   2.0136   0.8632   3.2531   0.8364 -1.239550 1.201971 
1 1 1   30   16   52 o   4.8728   0.3031   0.2544   0.0280   0.2978   0.0366   0.1931   0.0435   5.4189   0.3381   4.3267   0.5032 1.092186 0.6062295 
1 1 1   30   17    0 o   6.1324   2.0991   0.5791   0.4213   0.5791   0.4213   0.5791   0.4213   6.1324   2.9686   6.1324   2.9686 0.000000 0.000000 
1 1 1   30   17    1 o   37.147   0.5329   13.882   0.3958   13.962   0.5680   13.806   0.5517   37.249   0.7625   37.046   0.7446 0.2032890 1.065750 
1 1 1   30   17    2 o   21.162   0.7672   4.5391   0.3244   4.4418   0.4667   4.6301   0.4511   20.935   1.1147   21.389   1.0546 -0.4541740 1.534470 
1 1 1   30   17    3 o   17.610   0.8960   3.1566   0.3154   3.1120   0.4502   3.1997   0.4421   17.482   1.2876   17.737   1.2462 -0.2546654 1.791915 
1 1 1   30   17    4 o   11.599   1.3810   1.4273   0.3079   1.7857   0.4455   1.0994   0.4260   13.154   1.6932   10.043   2.1821 3.110965 2.761989 
1 1 1   30   17    5 o   9.8112   1.6242   1.0817   0.3159   1.3040   0.4270   0.8128   0.4696   11.015   2.0130   8.6072   2.5496 2.408046 3.248422 
1 1 1   30   17    6 o   11.248   1.4162   1.3470   0.3108   1.2446   0.4437   1.4457   0.4355   10.706   2.1478   11.791   1.8466 -1.085397 2.832438 
1 1 1   30   17    7 o   16.807   1.0096   2.8519   0.3351   3.1547   0.5261   2.6453   0.4346   17.526   1.5008   16.089   1.3507 1.436869 2.019123 
1 1 1   30   17    8 o   18.293   0.8571   3.4096   0.3133   3.5588   0.4420   3.2590   0.4442   18.704   1.1817   17.883   1.2419 0.8211040 1.714247 
1 1 1   30   17    9 o   13.625   1.1184   1.9221   0.3035   2.0909   0.4255   1.7475   0.4329   14.258   1.4922   12.991   1.6663 1.267473 2.236800 
1 1 1   30   17   10 f   31.431   0.6384   9.9628   0.3908   9.8864   0.4982   10.085   0.6302   31.312   0.7955   31.551   0.9987 -0.2380009 1.276811 
1 1 1   30   17   11 o   27.203   0.6398   7.5049   0.3459   7.7113   0.4678   7.2559   0.5138   27.635   0.8464   26.770   0.9597 0.8652382 1.279629 
1 1 1   30   17   12 o   16.664   1.0006   2.8856   0.3286   3.0926   0.4400   2.6245   0.4942   17.393   1.2648   15.935   1.5507 1.457472 2.001115 
1 1 1   30   17   13 o   19.275   0.8617   3.8173   0.3265   3.9293   0.4281   3.6616   0.5047   19.656   1.0890   18.895   1.3357 0.7610092 1.723318 
1 1 1   30   17   14 o   19.626   0.8457   4.0576   0.3206   4.6434   0.4244   3.2787   0.4894   21.392   0.9919   17.859   1.3701 3.533293 1.691477 
1 1 1   30   17   15 o   4.9747   1.5047   0.0103   0.2734   0.1664   0.3666  -0.1856   0.4105   5.3863   2.1823   4.5630   2.0720 0.8233495 3.009302 
1 1 1   30   17   16 o   6.6523   1.5824   0.4589   0.2481   0.4163   0.3332   0.5119   0.3715   6.3703   2.1762   6.9343   2.2979 -0.5640121 3.164825 
1 1 1   30   17   17 o   8.4989   1.4109   0.7937   0.2365   0.6551   0.3228   0.9544   0.3475   7.6765   2.0594   9.3213   1.9292 -1.644868 2.821883 
1 1 1   30   17   18 o   11.603   0.9799   1.3885   0.2263   1.2080   0.3104   1.5930   0.3305   10.786   1.4390   12.420   1.3303 -1.633613 1.959728 
1 1 1   30   17   19 o   9.0060   1.2287   0.8847   0.2129   0.9132   0.2946   0.8534   0.3081   9.1892   1.6642   8.8228   1.8081 0.3663511 2.457423 
1 1 1   30   17   20 o   17.796   0.6617   3.2248   0.2354   3.3365   0.3332   3.1134   0.3326   18.109   0.9200   17.483   0.9512 0.6264400 1.323335 
1 1 1   30   17   21 f   9.5643   1.1560   0.9897   0.2131   0.7927   0.2999   1.1907   0.3029   8.4527   1.8258   10.676   1.4184 -2.223310 2.312017 
1 1 1   30   17   22 o   8.5509   1.2358   0.8055   0.2077   0.6603   0.2952   0.9478   0.2922   7.6400   1.9301   9.4617   1.5440 -1.821689 2.471684 
1 1 1   30   17   23 o   7.3980   1.2840   0.6246   0.1968   0.8680   0.2773   0.3778   0.2792   8.8873   1.6204   5.9087   1.9921 2.978567 2.567936 
1 1 1   30   17   24 o   8.6189   1.2125   0.8340   0.2015   0.7643   0.2890   0.9001   0.2811   8.2101   1.8086   9.0277   1.6155 -0.8176126 2.424993 
1 1 1   30   17   25 o   4.8022   1.3410   0.1809   0.1913   0.1421   0.2691   0.2207   0.2721   4.6115   1.8691   4.9929   1.9235 -0.3814387 2.682091 
1 1 1   30   17   26 o   9.6441   0.9589   0.9931   0.1838   0.8693   0.2590   1.1186   0.2609   8.9999   1.4389   10.288   1.2678 -1.288389 1.917755 
1 1 1   30   17   27 o   5.0817   1.2490   0.2702   0.1579   0.1916   0.2197   0.3542   0.2271   4.5735   1.7377   5.5898   1.7946 -1.016258 2.498044 
1 1 1   30   17   28 o   5.1522   1.1436   0.2791   0.1498   0.4780   0.2056   0.0541   0.2187   6.4484   1.5998   3.8560   1.6345 2.592409 2.287112 
1 1 1   30   17   29 o   8.5383   0.9474   0.7776   0.1602   0.8914   0.2486   0.6968   0.2096   9.0462   1.3740   8.0304   1.3048 1.015811 1.894842 
1 1 1   30   17   30 o   10.826   0.6358   1.2239   0.1373   1.2847   0.1908   1.1586   0.1977   11.125   0.8576   10.527   0.9390 0.5982428 1.271681 
1 1 1   30   17   31 o   9.2479   0.7062   0.9128   0.1288   1.0457   0.1789   0.7697   0.1857   10.003   0.8943   8.4925   1.0932 1.510809 1.412453 
1 1 1   30   17   32 o   9.0578   0.7290   0.8830   0.1289   0.9258   0.1681   0.8219   0.2008   9.3954   0.8948   8.7201   1.1511 0.6752481 1.458031 
1 1 1   30   17   33 o   4.9215   1.0570   0.2815   0.1153   0.2128   0.1595   0.3566   0.1669   4.3590   1.5045   5.4839   1.4852 -1.124926 2.114072 
1 1 1   30   17   34 o   6.8744   0.8139   0.5243   0.1090   0.5316   0.1488   0.5159   0.1602   7.0078   1.0618   6.7409   1.2339 0.2669482 1.627883 
1 1 1   30   17   35 o   12.655   0.4259   1.6456   0.1074   1.8397   0.1561   1.4711   0.1481   13.373   0.5838   11.937   0.6202 1.435770 0.8517366 
1 1 1   30   17   36 o   2.7455   0.8684  -0.0172   0.0979  -0.0307   0.1351  -0.0023   0.1419   2.6506   1.1975   2.8405   1.2580 -0.1898775 1.736837 
1 1 1   30   17   37 o   5.6327   0.8347   0.3761   0.0910   0.3803   0.1266   0.3715   0.1309   5.6876   1.1529   5.5778   1.2075 0.1098104 1.669473 
1 1 1   30   17   38 o   8.0342   0.5427   0.7047   0.0851   0.7692   0.1127   0.6190   0.1298   8.5419   0.6594   7.5265   0.8620 1.015421 1.085327 
1 1 1   30   17   39 o   6.2099   0.6360   0.4245   0.0789   0.4240   0.1096   0.4251   0.1138   6.2171   0.8816   6.2027   0.9170 0.1440668E-01 1.272091 
1 1 1   30   17   40 o   4.2912   0.8300   0.2227   0.0748   0.1688   0.1043   0.2796   0.1073   3.7423   1.2178   4.8402   1.1281 -1.097911 1.660032 
1 1 1   30   17   41 o   3.1401   0.8261   0.1020   0.0703   0.0711   0.0988   0.1337   0.1001   2.8721   1.1454   3.4082   1.1906 -0.5360987 1.652104 
1 1 1   30   17   42 o   3.8795   0.7499   0.1757   0.0675   0.2812   0.0943   0.0652   0.0966   4.9472   0.9884   2.8117   1.1279 2.135537 1.499710 
1 1 1   30   17   43 o   2.8160   0.7816   0.0703   0.0646   0.0821   0.0903   0.0579   0.0925   2.9072   1.1112   2.7249   1.0994 0.1822879 1.563215 
1 1 1   30   17   44 o   4.2538   0.7064   0.2101   0.0592   0.1950   0.0832   0.2256   0.0842   4.0837   1.0204   4.4238   0.9773 -0.3400908 1.412897 
1 1 1   30   17   45 o   2.3752   0.7050   0.0265   0.0567   0.0356   0.0772   0.0157   0.0835   2.4165   0.9938   2.3340   1.0003 0.8254457E-01 1.410068 
1 1 1   30   17   46 o   2.7857   0.7099   0.0798   0.0506   0.0735   0.0693   0.0870   0.0740   2.7022   0.9860   2.8691   1.0216 -0.1669242 1.419797 
1 1 1   30   17   47 o   1.7894   0.5859  -0.0482   0.0503  -0.0347   0.0709  -0.0618   0.0714   1.8564   0.8480   1.7223   0.8086 0.1341034 1.171712 
1 1 1   30   17   48 o   3.3800   0.5995   0.1306   0.0414   0.1662   0.0575   0.0921   0.0598   3.8806   0.7676   2.8794   0.9210 1.001193 1.198952 
1 1 1   30   17   49 o   1.8653   0.5877  -0.0144   0.0445  -0.0266   0.0636  -0.0029   0.0622   1.7950   0.8153   1.9355   0.8468 -0.1405029 1.175455 
1 1 1   30   17   50 f   1.9660   0.5863  -0.0010   0.0424   0.0444   0.0590  -0.0496   0.0610   2.3131   0.8948   1.6189   0.7577 0.6942407 1.172541 
1 1 1   30   18    0 o   5.7183   2.0886   0.5136   0.4294   0.5136   0.4294   0.5136   0.4294   5.7183   2.9537   5.7183   2.9537 0.000000 0.000000 
1 1 1   30   18    1 o   7.4013   1.7354   0.5779   0.3002   0.6649   0.4366   0.4997   0.4135   7.8066   2.4866   6.9959   2.4216 0.8106294 3.470893 
1 1 1   30   18    2 o   27.129   0.6123   7.4396   0.3322   7.4726   0.4676   7.4061   0.4720   27.191   0.8598   27.066   0.8719 0.1254005 1.224518 
1 1 1   30   18    3 o   12.283   1.2057   1.5855   0.2924   1.8511   0.4114   1.3144   0.4156   13.378   1.5376   11.188   1.8576 2.190098 2.411409 
1 1 1   30   18    4 o   5.4207   1.5947   0.1152   0.2874   0.1782   0.3941   0.0436   0.4199   5.5797   2.2618   5.2617   2.2486 0.3179917 3.189354 
1 1 1   30   18    5 o   8.0232   1.6900   0.7169   0.2965   0.8552   0.4053   0.5576   0.4350   8.7515   2.2894   7.2949   2.4866 1.456515 3.380035 
1 1 1   30   18    6 o   15.272   0.9857   2.4025   0.2986   2.4140   0.3987   2.3878   0.4508   15.342   1.2992   15.202   1.4828 0.1404772 1.971438 
1 1 1   30   18    7 o   8.2685   1.7004   0.7682   0.3001   0.8647   0.4115   0.6584   0.4386   8.7823   2.3112   7.7547   2.4948 1.027651 3.400844 
1 1 1   30   18    8 o   28.092   0.6346   7.9948   0.3563   8.0629   0.4954   7.9219   0.5128   28.224   0.8776   27.960   0.9170 0.2633114 1.269282 
1 1 1   30   18    9 o   10.824   1.4119   1.2737   0.2945   1.3122   0.3878   1.2213   0.4526   11.184   1.7338   10.464   2.2288 0.7199926 2.823776 
1 1 1   30   18   10 o   7.2076   1.6765   0.5503   0.2767   0.4839   0.3616   0.6442   0.4298   6.7686   2.2669   7.6466   2.4706 -0.8780413 3.353005 
1 1 1   30   18   11 o   26.618   0.5724   7.1907   0.3028   7.4080   0.4095   6.9288   0.4496   27.082   0.7561   26.154   0.8595 0.9285355 1.144738 
1 1 1   30   18   12 o   14.088   0.8739   2.0497   0.2447   2.1561   0.3337   1.9263   0.3597   14.510   1.1500   13.665   1.3161 0.8445988 1.747743 
1 1 1   30   18   13 o   10.403   1.1676   1.1436   0.2355   0.9565   0.3204   1.3635   0.3474   9.3751   1.7734   11.431   1.5194 -2.055735 2.335285 
1 1 1   30   18   14 o   21.059   0.5913   4.5038   0.2475   4.5768   0.3335   4.4143   0.3692   21.266   0.7842   20.851   0.8853 0.4149075 1.182682 
1 1 1   30   18   15 o   11.820   0.9117   1.4356   0.2149   1.3085   0.2913   1.5872   0.3182   11.248   1.2950   12.392   1.2837 -1.143704 1.823428 
1 1 1   30   18   16 o   7.8924   1.3222   0.6865   0.2092   0.4826   0.2859   0.9212   0.3068   6.6049   1.9963   9.1799   1.7343 -2.575004 2.644420 
1 1 1   30   18   17 o   4.5248   1.3398   0.0750   0.2033   0.0505   0.2773   0.1035   0.2988   4.3528   1.8424   4.6968   1.9458 -0.3439479 2.679637 
1 1 1   30   18   18 o   11.488   0.8699   1.3651   0.1975   1.1041   0.2705   1.6633   0.2892   10.286   1.3149   12.691   1.1393 -2.405002 1.739856 
1 1 1   30   18   19 o   8.0621   1.2119   0.7251   0.1891   0.7362   0.2607   0.7129   0.2747   8.1538   1.6564   7.9704   1.7696 0.1834412 2.423860 
1 1 1   30   18   20 o   19.591   0.5056   3.9031   0.1978   4.1049   0.2773   3.6941   0.2821   20.118   0.6892   19.064   0.7400 1.053757 1.011182 
1 1 1   30   18   21 o   14.443   0.6444   2.1357   0.1858   2.0418   0.2543   2.2434   0.2722   14.107   0.9014   14.779   0.9211 -0.6716261 1.288741 
1 1 1   30   18   22 o   19.498   0.4796   3.8644   0.1868   3.9308   0.2591   3.7924   0.2695   19.682   0.6583   19.315   0.6976 0.3668175 0.9592232 
1 1 1   30   18   23 f   4.6167   1.2593   0.1735   0.1670   0.0925   0.2287   0.2662   0.2446   4.1304   1.7061   5.1030   1.8528 -0.9725451 2.518649 
1 1 1   30   18   24 o   7.0368   1.1740   0.5700   0.1647   0.7097   0.2347   0.4345   0.2312   7.9568   1.5292   6.1168   1.7817 1.840011 2.347911 
1 1 1   30   18   25 o   4.2883   1.2089   0.1386   0.1575   0.0858   0.2212   0.1929   0.2242   4.0120   1.6688   4.5646   1.7494 -0.5525651 2.417721 
1 1 1   30   18   26 o   8.5102   0.8960   0.7801   0.1523   0.7965   0.2122   0.7627   0.2188   8.6195   1.2309   8.4008   1.3025 0.2186728 1.792083 
1 1 1   30   18   27 o   7.3205   1.0583   0.6131   0.1523   0.7832   0.2168   0.4475   0.2139   8.5010   1.2751   6.1399   1.6894 2.361079 2.116618 
1 1 1   30   18   28 o   4.2921   1.1857   0.1667   0.1493   0.1011   0.2264   0.2172   0.1987   4.0439   1.6856   4.5403   1.6680 -0.4963827 2.371340 
1 1 1   30   18   29 o   7.1415   0.9910   0.5847   0.1378   0.7529   0.1966   0.4219   0.1933   8.3360   1.1791   5.9470   1.5931 2.389034 1.981985 
1 1 1   30   18   30 o   2.9551   0.9529  -0.0733   0.1258  -0.1234   0.1797  -0.0253   0.1760   2.7952   1.3055   3.1151   1.3885 -0.3199131 1.905834 
1 1 1   30   18   31 o   6.5194   0.9529   0.4839   0.1190   0.4375   0.1559   0.5489   0.1843   6.1662   1.3041   6.8727   1.3898 -0.7064743 1.905852 
1 1 1   30   18   32 o   14.645   0.4135   2.2020   0.1211   2.2121   0.1743   2.1926   0.1683   14.671   0.5939   14.618   0.5756 0.5294037E-01 0.8270392 
1 1 1   30   18   33 o   4.3456   1.0183   0.2224   0.1040   0.1761   0.1414   0.2770   0.1535   3.9472   1.4113   4.7440   1.4683 -0.7967923 2.036578 
1 1 1   30   18   34 o   3.5677   0.9516   0.1266   0.0973   0.1986   0.1348   0.0482   0.1408   4.0670   1.3840   3.0685   1.3063 0.9984636 1.903112 
1 1 1   30   18   35 o   5.6635   0.8141   0.3900   0.0904   0.5229   0.1255   0.2462   0.1305   6.9030   0.9088   4.4240   1.3509 2.478966 1.628170 
1 1 1   30   18   36 o   2.4595   0.7979  -0.0455   0.0894  -0.0721   0.1268  -0.0193   0.1260   2.3540   1.0984   2.5650   1.1577 -0.2109818 1.595873 
1 1 1   30   18   37 o   3.4050   0.8852   0.1294   0.0793   0.1160   0.1095   0.1441   0.1150   3.2817   1.2320   3.5283   1.2714 -0.2466733 1.770335 
1 1 1   30   18   38 o   5.5610   0.6972   0.3557   0.0738   0.4723   0.1056   0.2444   0.1032   6.6144   0.7986   4.5075   1.1431 2.106819 1.394415 
1 1 1   30   18   39 o   5.7387   0.6251   0.3611   0.0716   0.3547   0.0983   0.3683   0.1046   5.6969   0.8625   5.7806   0.9050 -0.8368111E-01 1.250222 
1 1 1   30   18   40 o   4.4917   0.7544   0.2382   0.0669   0.2195   0.0951   0.2564   0.0940   4.2920   1.1023   4.6913   1.0301 -0.3993292 1.508704 
1 1 1   30   18   41 o   2.5975   0.7641   0.0394   0.0661   0.0571   0.0905   0.0191   0.0967   2.7034   1.0888   2.4915   1.0722 0.2118633 1.528105 
1 1 1   30   18   42 o   4.3966   0.6848   0.2233   0.0588   0.2528   0.0827   0.1931   0.0836   4.7328   0.9057   4.0604   1.0275 0.6724215 1.369672 
1 1 1   30   18   43 o   2.4182   0.7025   0.0296   0.0565   0.0667   0.0787  -0.0100   0.0813   2.6948   1.0354   2.1416   0.9498 0.5532067 1.405083 
1 1 1   30   18   44 o   2.5599   0.7078   0.0556   0.0525   0.0579   0.0745   0.0532   0.0741   2.5831   1.0043   2.5367   0.9978 0.4636836E-01 1.415690 
1 1 1   30   18   45 o   3.5959   0.6280   0.1474   0.0464   0.0959   0.0651   0.2006   0.0662   2.9387   0.9623   4.2532   0.8072 -1.314568 1.256017 
1 1 1   30   18   46 o   2.0858   0.6402   0.0023   0.0499   0.0183   0.0661  -0.0188   0.0760   2.1515   0.9046   2.0201   0.9061 0.1314254 1.280416 
1 1 1   30   18   47 o   5.0358   0.3803   0.2627   0.0383   0.2609   0.0540   0.2646   0.0543   5.0181   0.5384   5.0535   0.5373 -0.3536081E-01 0.7606781 
1 1 1   30   18   48 o   3.2039   0.6043   0.1162   0.0401   0.1418   0.0563   0.0901   0.0570   3.5602   0.8094   2.8477   0.8974 0.7124379 1.208515 
1 1 1   30   19    0 o   4.0699   1.7466   0.1944   0.3654   0.1944   0.3654   0.1944   0.3654   4.0699   2.4700   4.0699   2.4700 0.000000 0.000000 
1 1 1   30   19    1 o   26.368   0.5743   7.0515   0.3021   7.2356   0.4162   6.8465   0.4391   26.746   0.7781   25.990   0.8448 0.7554340 1.148507 
1 1 1   30   19    2 f   21.410   0.6519   4.6648   0.2787   4.9242   0.3920   4.3997   0.3963   22.025   0.8900   20.796   0.9528 1.228725 1.303781 
1 1 1   30   19    3 o   6.9673   1.5901   0.5262   0.2547   0.4280   0.3552   0.6302   0.3653   6.4381   2.2430   7.4965   2.2545 -1.058375 3.180199 
1 1 1   30   19    4 f   5.0616   1.4976   0.0927   0.2569   0.1832   0.3534  -0.0087   0.3739   5.3402   2.1514   4.7829   2.0841 0.5573406 2.995298 
1 1 1   30   19    5 o   20.515   0.6869   4.3075   0.2795   4.4744   0.3765   4.1026   0.4171   20.988   0.8969   20.043   1.0406 0.9448795 1.373794 
1 1 1   30   19    6 o   7.4367   1.5752   0.6187   0.2519   0.5812   0.3426   0.6629   0.3718   7.2137   2.1863   7.6597   2.2684 -0.4459934 3.150471 
1 1 1   30   19    7 o   4.3707   1.3815  -0.1043   0.2497  -0.0198   0.3442  -0.1981   0.3627   4.5596   1.9931   4.1819   1.9137 0.3776689 2.763087 
1 1 1   30   19    8 o   14.309   0.8896   2.1199   0.2531   2.1682   0.3428   2.0620   0.3754   14.515   1.1807   14.102   1.3311 0.4135733 1.779298 
1 1 1   30   19    9 o   29.604   0.4738   8.8687   0.2797   9.1721   0.3851   8.5302   0.4067   30.154   0.6386   29.054   0.7000 1.099619 0.9475104 
1 1 1   30   19   10 o   19.601   0.6512   3.8994   0.2521   3.8187   0.3299   4.0128   0.3908   19.385   0.8508   19.818   0.9860 -0.4324627 1.302323 
1 1 1   30   19   11 o   15.861   0.7321   2.5895   0.2310   2.7083   0.3156   2.4524   0.3390   16.278   0.9694   15.443   1.0975 0.8348646 1.464298 
1 1 1   30   19   12 o   11.627   0.9542   1.4433   0.2165   1.6362   0.2908   1.2038   0.3241   12.584   1.1555   10.670   1.5189 1.914574 1.908419 
1 1 1   30   19   13 o   19.663   0.5701   3.9313   0.2234   3.9124   0.3031   3.9537   0.3305   19.625   0.7723   19.701   0.8388 -0.7576752E-01 1.140157 
1 1 1   30   19   14 o   10.902   0.9190   1.2526   0.1990   1.3556   0.2746   1.1388   0.2888   11.412   1.2032   10.392   1.3895 1.020490 1.838014 
1 1 1   30   19   15 o   4.5061   1.3187   0.1045   0.1937   0.0858   0.2659   0.1256   0.2828   4.3740   1.8252   4.6382   1.9037 -0.2642341 2.637332 
1 1 1   30   19   16 f   8.8514   1.0873   0.8496   0.1880   0.8222   0.2554   0.8820   0.2779   8.7801   1.4547   8.9226   1.6165 -0.1424551 2.174626 
1 1 1   30   19   17 o   4.3674   1.2508   0.0586   0.1819  -0.1290   0.2477   0.2784   0.2681   3.4598   1.5826   5.2749   1.9373 -1.815023 2.501556 
1 1 1   30   19   18 o   5.9171   1.3437   0.3909   0.1809   0.3235   0.2455   0.4711   0.2676   5.4557   1.8679   6.3786   1.9320 -0.9228935 2.687366 
1 1 1   30   19   19 o   30.294   0.3633   9.2754   0.2193   9.3655   0.2984   9.1696   0.3234   30.468   0.4897   30.120   0.5368 0.3471527 0.7266197 
1 1 1   30   19   20 o   5.9029   1.2970   0.4016   0.1683   0.3858   0.2256   0.4214   0.2528   5.7900   1.7777   6.0158   1.8890 -0.2258143 2.593997 
1 1 1   30   19   21 o   7.0749   1.1544   0.5806   0.1595   0.6185   0.2135   0.5328   0.2400   7.4128   1.4928   6.7371   1.7613 0.6756473 2.308849 
1 1 1   30   19   22 o   9.6291   0.8085   0.9765   0.1551   0.8813   0.2100   1.0908   0.2302   9.1118   1.1523   10.147   1.1343 -1.034737 1.616918 
1 1 1   30   19   23 o   4.7103   1.1949   0.2347   0.1462   0.2989   0.1971   0.1561   0.2180   5.1159   1.6737   4.3047   1.7058 0.8111758 2.389830 
1 1 1   30   19   24 o   3.4404   1.0629  -0.0098   0.1425   0.0774   0.1940  -0.1120   0.2101   3.7531   1.5621   3.1277   1.4418 0.6253467 2.125733 
1 1 1   30   19   25 o   3.1231   1.0051  -0.0721   0.1379  -0.0613   0.1871  -0.0851   0.2041   3.0927   1.4025   3.1535   1.4400 -0.6073666E-01 2.010192 
1 1 1   30   19   26 o   5.9043   1.0816   0.4183   0.1306   0.4897   0.1773   0.3336   0.1931   6.5216   1.3998   5.2870   1.6493 1.234616 2.163185 
1 1 1   30   19   27 f   12.982   0.5209   1.7481   0.1349   1.8294   0.1878   1.6613   0.1940   13.313   0.7053   12.651   0.7667 0.6622410 1.041756 
1 1 1   30   19   28 o   5.5886   1.1002   0.3772   0.1282   0.3287   0.1791   0.4281   0.1835   5.2128   1.5808   5.9643   1.5306 -0.7515783 2.200401 
1 1 1   30   19   29 o   3.5423   1.0274   0.0750   0.1218   0.1657   0.1684  -0.0247   0.1765   4.0042   1.5213   3.0804   1.3812 0.9237628 2.054773 
1 1 1   30   19   30 o   10.636   0.5965   1.2032   0.1267   1.1423   0.1807   1.2620   0.1777   10.349   0.8728   10.923   0.8132 -0.5737762 1.192959 
1 1 1   30   19   31 o   5.0145   1.0125   0.3100   0.1142   0.1751   0.1598   0.4508   0.1633   3.9463   1.4871   6.0828   1.3744 -2.136497 2.024918 
1 1 1   30   19   32 o   11.565   0.4733   1.4033   0.1088   1.6102   0.1570   1.2121   0.1510   12.414   0.6324   10.716   0.7045 1.698563 0.9466863 
1 1 1   30   19   33 o   6.5668   0.7990   0.5390   0.0961   0.7316   0.1302   0.3088   0.1423   8.2386   0.7900   4.8951   1.3891 3.343451 1.598035 
1 1 1   30   19   34 o   8.8985   0.4892   0.8408   0.0868   0.8696   0.1197   0.8090   0.1260   9.0824   0.6590   8.7145   0.7231 0.3679142 0.9783626 
1 1 1   30   19   35 o   3.9190   0.9094   0.1883   0.0824   0.1705   0.1143   0.2076   0.1189   3.7545   1.2744   4.0836   1.2976 -0.3290753 1.818754 
1 1 1   30   19   36 o   2.0891   0.7037  -0.1153   0.0817  -0.0826   0.1166  -0.1469   0.1146   2.2079   1.0359   1.9703   0.9526 0.2376565 1.407366 
1 1 1   30   19   37 o   4.1137   0.8156   0.2052   0.0737   0.2791   0.1028   0.1271   0.1057   4.8644   1.0847   3.3629   1.2183 1.501491 1.631217 
1 1 1   30   19   38 o   3.3612   0.8196   0.1196   0.0715   0.0482   0.0996   0.1956   0.1028   2.7114   1.1234   4.0109   1.1938 -1.299476 1.639275 
1 1 1   30   19   39 o   5.8421   0.6044   0.3814   0.0674   0.4241   0.0910   0.3293   0.1005   6.3108   0.7210   5.3734   0.9703 0.9373636 1.208864 
1 1 1   30   19   40 o   7.7793   0.3909   0.6282   0.0607   0.6280   0.0829   0.6285   0.0890   7.7882   0.5324   7.7704   0.5724 0.1778030E-01 0.7817132 
1 1 1   30   19   41 o   4.5911   0.6400   0.2409   0.0569   0.2792   0.0771   0.1949   0.0844   5.1053   0.7550   4.0768   1.0335 1.028471 1.279906 
1 1 1   30   19   42 o   5.8332   0.4737   0.3625   0.0547   0.4070   0.0757   0.3141   0.0790   6.2379   0.6071   5.4284   0.7273 0.8095169 0.9473828 
1 1 1   30   19   43 o   3.2641   0.7235   0.1205   0.0538   0.1561   0.0772   0.0869   0.0751   3.6557   1.0183   2.8725   1.0280 0.7832353 1.446985 
1 1 1   30   19   44 o   2.1968   0.6572   0.0171   0.0499   0.0129   0.0694   0.0217   0.0717   2.1486   0.9159   2.2451   0.9429 -0.9659052E-01 1.314495 
1 1 1   30   19   45 o   1.9349   0.6079  -0.0126   0.0473  -0.0126   0.0655  -0.0126   0.0685   1.9130   0.8499   1.9567   0.8694 -0.4363501E-01 1.215851 
1 1 1   30   19   46 o   2.4151   0.6522   0.0515   0.0436   0.0530   0.0575   0.0493   0.0667   2.3946   0.8941   2.4356   0.9497 -0.4105473E-01 1.304334 
1 1 1   30   19   47 o   2.2935   0.6608   0.0187   0.0516  -0.0395   0.0745   0.0724   0.0716   1.8831   0.8642   2.7039   1.0000 -0.8208482 1.321638 
1 1 1   30   20    0 o   23.552   0.4738   5.5940   0.3150   5.5940   0.3150   5.5940   0.3150   23.552   0.6700   23.552   0.6700 0.000000 0.000000 
1 1 1   30   20    1 o   12.569   0.8369   1.6416   0.2095   1.6577   0.2849   1.6227   0.3093   12.658   1.1252   12.480   1.2393 0.1785040 1.673887 
1 1 1   30   20    2 o   5.2565   1.4512   0.2248   0.2214   0.1679   0.3052   0.2881   0.3217   4.9538   1.9977   5.5592   2.1056 -0.6053433 2.902498 
1 1 1   30   20    3 o   5.8492   1.4966   0.3378   0.2290   0.2190   0.3167   0.4682   0.3317   5.2231   2.0604   6.4754   2.1713 -1.252273 2.993297 
1 1 1   30   20    4 o   14.218   0.8170   2.1013   0.2319   2.1813   0.3226   2.0158   0.3336   14.518   1.1110   13.919   1.1983 0.5996399 1.634083 
1 1 1   30   20    5 o   10.476   1.0954   1.2043   0.2184   1.4491   0.3044   0.9446   0.3134   11.758   1.2943   9.1948   1.7675 2.562993 2.190715 
1 1 1   30   20    6 o   4.3405   1.2999   0.0012   0.2095   0.2149   0.2875  -0.2406   0.3058   5.0616   1.9716   3.6194   1.6945 1.442214 2.599777 
1 1 1   30   20    7 o   7.8263   1.4217   0.7100   0.2240   0.6598   0.3109   0.7643   0.3231   7.5335   2.0211   8.1192   2.0000 -0.5857072 2.843372 
1 1 1   30   20    8 o   21.120   0.5249   4.4776   0.2202   4.0107   0.2919   5.0944   0.3355   19.862   0.7349   22.377   0.7497 -2.515629 1.049790 
1 1 1   30   20    9 o   11.422   0.8644   1.3672   0.1973   1.3123   0.2798   1.4215   0.2783   11.182   1.2510   11.662   1.1932 -0.4807005 1.728799 
1 1 1   30   20   10 o   3.6102   1.1735  -0.1916   0.1933  -0.3238   0.2540  -0.0095   0.2981   3.0191   1.4502   4.2013   1.8454 -1.182270 2.347009 
1 1 1   30   20   11 o   9.2897   0.9734   0.9179   0.1807   0.9184   0.2511   0.9175   0.2603   9.3029   1.3493   9.2766   1.4032 0.2628326E-01 1.946720 
1 1 1   30   20   12 o   9.5370   0.9796   0.9641   0.1852   0.9243   0.2443   1.0178   0.2840   9.3396   1.3081   9.7344   1.4585 -0.3947897 1.959221 
1 1 1   30   20   13 o   3.8209   1.1839  -0.0120   0.1727  -0.0421   0.2332   0.0245   0.2569   3.6136   1.6049   4.0283   1.7410 -0.4146743 2.367883 
1 1 1   30   20   14 f   10.402   0.8026   1.1238   0.1657   0.9503   0.2234   1.3361   0.2471   9.5006   1.1757   11.304   1.0930 -1.803088 1.605290 
1 1 1   30   20   15 o   5.2426   1.2335   0.2818   0.1594   0.1365   0.2168   0.4526   0.2351   4.2539   1.6964   6.2312   1.7911 -1.977257 2.466961 
1 1 1   30   20   16 o   8.8828   0.9456   0.8724   0.1600   1.0279   0.2209   0.7008   0.2320   9.8781   1.1181   7.8875   1.5252 1.990587 1.891179 
1 1 1   30   20   17 o   4.2002   1.1960   0.1166   0.1561   0.0428   0.2109   0.2059   0.2321   3.7429   1.5964   4.6575   1.7814 -0.9146748 2.392004 
1 1 1   30   20   18 o   6.8077   1.1002   0.5383   0.1523   0.6973   0.2111   0.3656   0.2201   8.0256   1.3152   5.5899   1.7640 2.435692 2.200312 
1 1 1   30   20   19 o   15.299   0.5029   2.3918   0.1536   2.2697   0.2091   2.5347   0.2262   14.881   0.7026   15.717   0.7198 -0.8351402 1.005822 
1 1 1   30   20   20 o   8.8066   0.8060   0.8268   0.1417   0.7783   0.1943   0.8821   0.2072   8.5318   1.1387   9.0814   1.1410 -0.5496674 1.611997 
1 1 1   30   20   21 o   5.3125   1.0990   0.3111   0.1339   0.1511   0.1811   0.5041   0.1988   4.0621   1.5685   6.5629   1.5397 -2.500753 2.197941 
1 1 1   30   20   22 o   5.6848   1.1193   0.3851   0.1317   0.3961   0.1776   0.3716   0.1963   5.8007   1.5148   5.5689   1.6482 0.2318215 2.238633 
1 1 1   30   20   23 o   5.6305   0.9888   0.3707   0.1262   0.5738   0.1741   0.1454   0.1833   7.2531   1.2000   4.0079   1.5718 3.245168 1.977501 
1 1 1   30   20   24 f   5.6189   1.0781   0.3765   0.1242   0.3484   0.1712   0.4078   0.1805   5.4004   1.5209   5.8373   1.5285 -0.4369259 2.156229 
1 1 1   30   20   25 o   12.724   0.4766   1.6702   0.1211   1.6378   0.1667   1.7065   0.1763   12.600   0.6615   12.847   0.6862 -0.2467165 0.9531308 
1 1 1   30   20   26 o   4.4478   1.0712   0.2329   0.1141   0.2242   0.1577   0.2425   0.1653   4.3775   1.4971   4.5180   1.5326 -0.1404853 2.142429 
1 1 1   30   20   27 o   3.2965   0.9783   0.0601   0.1107   0.1110   0.1538   0.0052   0.1595   3.5534   1.4242   3.0395   1.3416 0.5138724 1.956557 
1 1 1   30   20   28 o   4.2098   1.0240   0.2135   0.1046   0.1915   0.1447   0.2375   0.1515   4.0316   1.4288   4.3879   1.4673 -0.3563004 2.048038 
1 1 1   30   20   29 o   4.8594   0.9582   0.2972   0.1011   0.3908   0.1414   0.1993   0.1447   5.6758   1.2765   4.0430   1.4294 1.632814 1.916407 
1 1 1   30   20   30 o   2.8587   0.8910   0.0035   0.1020  -0.0700   0.1442   0.0773   0.1444   2.5253   1.1755   3.1921   1.3394 -0.6668029 1.782050 
1 1 1   30   20   31 o   3.6279   0.9290   0.1369   0.0960   0.2496   0.1342   0.0188   0.1374   4.4150   1.3743   2.8409   1.2503 1.574067 1.857904 
1 1 1   30   20   32 o   7.4097   0.6195   0.6059   0.0906   0.7016   0.1272   0.5075   0.1290   8.0694   0.7884   6.7500   0.9557 1.319422 1.238958 
1 1 1   30   20   33 o   8.7597   0.5135   0.8178   0.0899   0.8095   0.1274   0.8261   0.1271   8.7117   0.7309   8.8076   0.7213 -0.9589386E-01 1.026924 
1 1 1   30   20   34 o   6.6293   0.6338   0.4841   0.0839   0.4608   0.1198   0.5066   0.1175   6.4499   0.9286   6.8087   0.8629 -0.3587856 1.267662 
1 1 1   30   20   35 o   3.0966   0.8652   0.0817   0.0834   0.0110   0.1230   0.1418   0.1135   2.6870   1.1829   3.5062   1.2630 -0.8191235 1.730447 
1 1 1   30   20   36 o   6.1915   0.5811   0.4200   0.0708   0.4882   0.0987   0.3477   0.1017   6.7664   0.7292   5.6165   0.9051 1.149913 1.162271 
1 1 1   30   20   37 o   3.5705   0.8490   0.1372   0.0765   0.2310   0.1136   0.0595   0.1035   4.3217   1.2461   2.8193   1.1534 1.502385 1.697973 
1 1 1   30   20   38 o   2.7785   0.7678   0.0402   0.0687  -0.0478   0.0946   0.1385   0.1000   2.1038   0.9689   3.4531   1.1914 -1.349234 1.535617 
1 1 1   30   20   39 o   4.2953   0.7465   0.2191   0.0640   0.2459   0.0879   0.1889   0.0935   4.6203   0.9809   3.9702   1.1256 0.6500304 1.493063 
1 1 1   30   20   40 o   2.5693   0.7454   0.0436   0.0614   0.0561   0.0835   0.0289   0.0907   2.6398   1.0527   2.4987   1.0556 0.1411548 1.490788 
1 1 1   30   20   41 o   2.2627   0.6924   0.0086   0.0574   0.0064   0.0781   0.0112   0.0848   2.2083   0.9571   2.3171   1.0007 -0.1088183 1.384760 
1 1 1   30   20   42 o   2.7417   0.7083   0.0760   0.0506   0.0759   0.0701   0.0761   0.0731   2.7318   0.9916   2.7517   1.0116 -0.1996708E-01 1.416514 
1 1 1   30   20   43 o   5.0954   0.4400   0.2734   0.0446   0.2986   0.0623   0.2468   0.0639   5.3524   0.5819   4.8384   0.6602 0.5140033 0.8800391 
1 1 1   30   20   44 o   1.9203   0.5978  -0.0071   0.0447   0.0018   0.0631  -0.0162   0.0635   1.9817   0.8595   1.8588   0.8309 0.1228880 1.195519 
1 1 1   30   20   45 o   2.7549   0.6582   0.0817   0.0432   0.0905   0.0611   0.0729   0.0612   2.8622   0.9317   2.6476   0.9301 0.2146361 1.316489 
1 1 1   30   21    0 o   19.536   0.5603   3.8801   0.3085   3.8801   0.3085   3.8801   0.3085   19.536   0.7923   19.536   0.7923 0.000000 0.000000 
1 1 1   30   21    1 o   4.7297   1.3505   0.1390   0.2047  -0.0120   0.2894   0.2903   0.2897   4.1028   1.8094   5.3566   2.0054 -1.253793 2.701045 
1 1 1   30   21    2 o   5.5874   1.3776   0.3430   0.1898   0.3109   0.2678   0.3754   0.2690   5.4046   1.9410   5.7702   1.9553 -0.3656611 2.755104 
1 1 1   30   21    3 o   5.0035   1.2847   0.2415   0.1704   0.1358   0.2349   0.3590   0.2477   4.3624   1.7554   5.6447   1.8761 -1.282283 2.569313 
1 1 1   30   21    4 f   4.0775   1.2142   0.0547   0.1729   0.1510   0.2391  -0.0508   0.2503   4.4554   1.7799   3.6995   1.6521 0.7558670 2.428453 
1 1 1   30   21    5 o   4.1602   1.2014   0.0572   0.1711   0.2427   0.2398  -0.1353   0.2443   4.9347   1.8291   3.3857   1.5583 1.549022 2.402879 
1 1 1   30   21    6 o   6.3360   1.2626   0.4683   0.1668   0.4844   0.2291   0.4501   0.2433   6.4619   1.7358   6.2102   1.8339 0.2516713 2.525129 
1 1 1   30   21    7 o   5.1473   1.1819   0.2276   0.1700  -0.0891   0.2416   0.5386   0.2394   3.4968   1.5883   6.7977   1.7506 -3.300851 2.363747 
1 1 1   30   21    8 o   10.681   0.8090   1.2037   0.1728   1.2189   0.2460   1.1890   0.2429   10.748   1.1443   10.615   1.1439 0.1327009 1.617993 
1 1 1   30   21    9 o   7.5149   1.1476   0.6512   0.1679   0.7543   0.2366   0.5466   0.2382   8.1977   1.4988   6.8321   1.7383 1.365626 2.295265 
1 1 1   30   21   10 o   11.020   0.8316   1.2895   0.1831   1.2859   0.2530   1.2935   0.2653   11.019   1.1481   11.021   1.2034 -0.1903534E-02 1.663272 
1 1 1   30   21   11 o   3.9295   1.1728   0.0569   0.1600  -0.0145   0.2226   0.1332   0.2303   3.5893   1.5844   4.2696   1.7297 -0.6802423 2.345681 
1 1 1   30   21   12 o   18.251   0.4649   3.3927   0.1695   3.2569   0.2325   3.5468   0.2476   17.866   0.6508   18.636   0.6642 -0.7705250 0.9298787 
1 1 1   30   21   13 o   4.6827   1.2312   0.1624   0.1638  -0.0069   0.2128   0.4081   0.2565   3.5308   1.5551   5.8345   1.9092 -2.303666 2.462378 
1 1 1   30   21   14 o   4.2621   1.1849   0.1255   0.1547  -0.0022   0.2099   0.2774   0.2290   3.5191   1.5472   5.0051   1.7951 -1.486016 2.369860 
1 1 1   30   21   15 o   10.589   0.6847   1.1792   0.1448   1.2020   0.2011   1.1546   0.2087   10.711   0.9387   10.467   0.9970 0.2438602 1.369358 
1 1 1   30   21   16 o   10.199   0.6906   1.0947   0.1407   1.0570   0.1944   1.1363   0.2041   10.018   0.9701   10.380   0.9831 -0.3621674 1.381107 
1 1 1   30   21   17 o   10.369   0.6666   1.1318   0.1378   1.1336   0.1876   1.1297   0.2030   10.400   0.9020   10.338   0.9817 0.6147480E-01 1.333185 
1 1 1   30   21   18 o   8.6040   0.7758   0.8084   0.1307   0.9357   0.1791   0.6636   0.1910   9.4140   0.9515   7.7939   1.2255 1.620139 1.551521 
1 1 1   30   21   19 o   4.2907   1.1133   0.1948   0.1266   0.2349   0.1733   0.1489   0.1854   4.5499   1.5684   4.0314   1.5806 0.5185504 2.226691 
1 1 1   30   21   20 o   7.9488   0.7475   0.6783   0.1187   0.6516   0.1633   0.7082   0.1729   7.7879   1.0484   8.1097   1.0659 -0.3217664 1.495090 
1 1 1   30   21   21 o   10.544   0.5529   1.1607   0.1165   1.1579   0.1623   1.1637   0.1674   10.537   0.7703   10.550   0.7933 -0.1343536E-01 1.105719 
1 1 1   30   21   22 o   3.5873   1.0045   0.1058   0.1098   0.1648   0.1522   0.0417   0.1586   3.9392   1.4578   3.2353   1.3823 0.7039611 2.009012 
1 1 1   30   21   23 o   4.5038   0.9765   0.2366   0.1046   0.3553   0.1467   0.1139   0.1491   5.4503   1.3507   3.5572   1.4106 1.893024 1.953000 
1 1 1   30   21   24 o   3.5453   0.9643   0.1060   0.1023   0.0108   0.1422   0.2082   0.1474   2.9107   1.2765   4.1799   1.4458 -1.269191 1.928681 
1 1 1   30   21   25 o   2.6071   0.8458  -0.0551   0.1009  -0.0517   0.1410  -0.0586   0.1445   2.6050   1.1926   2.6091   1.1998 -0.4039288E-02 1.691700 
1 1 1   30   21   26 o   5.2773   0.9430   0.3476   0.0996   0.3351   0.1462   0.3584   0.1360   5.1417   1.3892   5.4129   1.2756 -0.2711706 1.886015 
1 1 1   30   21   27 o   2.7172   0.8412  -0.0066   0.0919   0.0814   0.1290  -0.0976   0.1311   3.1294   1.2852   2.3050   1.0858 0.8244159 1.682412 
1 1 1   30   21   28 o   6.0767   0.7420   0.4256   0.0876   0.4681   0.1226   0.3812   0.1252   6.4905   0.9441   5.6629   1.1451 0.8275647 1.484087 
1 1 1   30   21   29 o   4.6152   0.8856   0.2639   0.0839   0.2753   0.1184   0.2524   0.1189   4.7267   1.2375   4.5037   1.2672 0.2229481 1.771200 
1 1 1   30   21   30 o   8.3308   0.4647   0.7310   0.0774   0.7202   0.1071   0.7427   0.1119   8.2731   0.6472   8.3885   0.6671 -0.1154280 0.9294798 
1 1 1   30   21   31 o   2.3670   0.7573  -0.0252   0.0767  -0.0239   0.1069  -0.0266   0.1101   2.3567   1.0649   2.3773   1.0772 -0.2055240E-01 1.514680 
1 1 1   30   21   32 o   5.5009   0.6883   0.3439   0.0735   0.3733   0.1017   0.3117   0.1063   5.8397   0.8706   5.1621   1.0663 0.6776433 1.376596 
1 1 1   30   21   33 o   5.3430   0.6944   0.3229   0.0726   0.2960   0.1008   0.3519   0.1046   5.0486   1.0336   5.6374   0.9276 -0.5887523 1.388805 
1 1 1   30   21   34 o   3.4749   0.8469   0.1355   0.0745   0.1948   0.1056   0.0767   0.1052   3.9944   1.2146   2.9555   1.1807 1.038886 1.693897 
1 1 1   30   21   35 f   5.7253   0.6078   0.3679   0.0661   0.4093   0.0883   0.3152   0.0996   6.2049   0.7113   5.2458   0.9858 0.9591303 1.215628 
1 1 1   30   21   36 o   3.1121   0.8205   0.0987   0.0704   0.0576   0.1017   0.1365   0.0976   2.7930   1.1430   3.4312   1.1776 -0.6382446 1.641092 
1 1 1   30   21   37 o   2.5775   0.7459   0.0221   0.0655  -0.0471   0.0894   0.1021   0.0962   2.0428   0.9412   3.1122   1.1574 -1.069326 1.491776 
1 1 1   30   21   38 o   2.6091   0.7306   0.0539   0.0574   0.0293   0.0834   0.0762   0.0792   2.4289   1.0183   2.7893   1.0479 -0.3604362 1.461161 
1 1 1   30   21   39 o   4.5964   0.5593   0.2305   0.0504   0.2338   0.0707   0.2271   0.0718   4.6710   0.7565   4.5219   0.8241 0.1490250 1.118688 
1 1 1   30   21   40 o   2.6662   0.6828   0.0717   0.0472   0.0826   0.0650   0.0595   0.0686   2.7797   0.9605   2.5527   0.9708 0.2270675 1.365635 
1 1 1   30   21   41 o   2.6655   0.6382   0.0697   0.0431   0.0284   0.0600   0.1140   0.0621   2.1644   0.8805   3.1666   0.9241 -1.002177 1.276367 
1 1 1   30   21   42 o   4.3044   0.4656   0.2000   0.0385   0.2324   0.0534   0.1653   0.0554   4.7270   0.5651   3.8817   0.7401 0.8453186 0.9311849 
1 1 1   30   22    0 o   11.462   0.7078   1.3765   0.2261   1.3765   0.2261   1.3765   0.2261   11.462   1.0010   11.462   1.0010 0.000000 0.000000 
1 1 1   30   22    1 o   4.3524   1.2380   0.1544   0.1644   0.1745   0.2160   0.1266   0.2535   4.3798   1.7084   4.3250   1.7920 0.5482578E-01 2.475909 
1 1 1   30   22    2 o   2.8916   0.9731  -0.2280   0.1553  -0.2002   0.2180  -0.2566   0.2214   2.9462   1.3914   2.8371   1.3606 0.1090918 1.946105 
1 1 1   30   22    3 o   14.816   0.5440   2.2562   0.1609   2.4728   0.2340   2.0620   0.2215   15.496   0.7549   14.135   0.7836 1.361569 1.088081 
1 1 1   30   22    4 o   6.5237   1.1752   0.5024   0.1555   0.6148   0.2248   0.3991   0.2155   7.2610   1.5913   5.7864   1.7297 1.474654 2.350393 
1 1 1   30   22    5 o   7.8778   1.0035   0.6970   0.1542   0.6449   0.2202   0.7470   0.2159   7.4804   1.5250   8.2752   1.3047 -0.7947965 2.006945 
1 1 1   30   22    6 o   4.4546   1.1625   0.1927   0.1424   0.2939   0.2000   0.0887   0.2028   5.0510   1.6860   3.8582   1.6010 1.192736 2.325022 
1 1 1   30   22    7 o   4.5475   1.1916   0.2136   0.1457   0.1607   0.2101   0.2625   0.2022   4.2579   1.6788   4.8372   1.6916 -0.5793653 2.383281 
1 1 1   30   22    8 o   4.5858   1.1694   0.2271   0.1375   0.2348   0.1898   0.2187   0.1994   4.6241   1.6368   4.5475   1.6707 0.7663584E-01 2.338855 
1 1 1   30   22    9 o   3.4405   1.0628   0.0108   0.1382   0.0116   0.1917   0.0099   0.1993   3.4157   1.4902   3.4653   1.5157 -0.4966116E-01 2.125568 
1 1 1   30   22   10 o   3.7200   1.0930   0.0750   0.1367   0.1411   0.1856  -0.0036   0.2022   4.0136   1.5792   3.4264   1.5116 0.5872004 2.186070 
1 1 1   30   22   11 o   9.3057   0.7229   0.9242   0.1339   0.9982   0.1869   0.8460   0.1920   9.7224   0.9613   8.8889   1.0799 0.8334827 1.445788 
1 1 1   30   22   12 o   3.9516   1.0835   0.1241   0.1294   0.2333   0.1812   0.0101   0.1850   4.5615   1.6006   3.3417   1.4608 1.219818 2.167026 
1 1 1   30   22   13 f   5.9582   1.0748   0.4221   0.1285   0.4297   0.1775   0.4137   0.1864   6.0374   1.4793   5.8790   1.5595 0.1583681 2.149539 
1 1 1   30   22   14 o   3.4040   1.0009  -0.0257   0.1262  -0.2142   0.1703   0.2036   0.1879   2.4454   1.1777   4.3625   1.6188 -1.917145 2.001891 
1 1 1   30   22   15 o   5.4555   1.0589   0.3551   0.1249   0.4867   0.1775   0.2260   0.1758   6.4467   1.4150   4.4642   1.5756 1.982458 2.117724 
1 1 1   30   22   16 o   8.7979   0.7002   0.8303   0.1230   0.8511   0.1708   0.8079   0.1773   8.9326   0.9559   8.6633   1.0235 0.2692852 1.400491 
1 1 1   30   22   17 o   8.6287   0.6939   0.8002   0.1197   0.8102   0.1700   0.7905   0.1687   8.6833   0.9788   8.5741   0.9839 0.1091766 1.387850 
1 1 1   30   22   18 o   4.3551   1.0810   0.2199   0.1175   0.1754   0.1631   0.2679   0.1695   4.0240   1.5050   4.6862   1.5521 -0.6621642 2.161933 
1 1 1   30   22   19 o   7.3606   0.8042   0.6198   0.1118   0.7757   0.1573   0.4609   0.1588   8.4843   0.9272   6.2369   1.3143 2.247351 1.608411 
1 1 1   30   22   20 o   3.2258   0.9649   0.0600   0.1074   0.0497   0.1494   0.0711   0.1545   3.1520   1.3439   3.2996   1.3849 -0.1476376 1.929785 
1 1 1   30   22   21 o   3.1484   0.9443   0.0446   0.1058  -0.0244   0.1470   0.1187   0.1523   2.7647   1.2490   3.5322   1.4166 -0.7674811 1.888570 
1 1 1   30   22   22 o   3.0746   0.9019   0.0302   0.1004   0.1593   0.1414  -0.1010   0.1425   3.7303   1.4001   2.4189   1.1373 1.311404 1.803759 
1 1 1   30   22   23 o   8.7350   0.5411   0.8190   0.0945   0.8287   0.1317   0.8088   0.1356   8.8010   0.7482   8.6691   0.7819 0.1319485 1.082188 
1 1 1   30   22   24 o   3.6980   0.9351   0.1575   0.0910   0.0914   0.1286   0.2239   0.1288   3.1891   1.2924   4.2070   1.3518 -1.017955 1.870238 
1 1 1   30   22   25 o   3.6523   0.9648   0.1432   0.0957   0.2229   0.1482   0.0860   0.1255   4.1674   1.4489   3.1372   1.2745 1.030196 1.929694 
1 1 1   30   22   26 o   2.5481   0.8020  -0.0236   0.0858  -0.0980   0.1214   0.0507   0.1213   2.2044   1.0402   2.8918   1.2210 -0.6874111 1.604001 
1 1 1   30   22   27 o   3.2413   0.8731   0.1022   0.0820   0.1631   0.1154   0.0401   0.1166   3.6892   1.2789   2.7934   1.1890 0.8958361 1.746266 
1 1 1   30   22   28 o   4.2925   0.8298   0.2265   0.0803   0.3310   0.1110   0.1118   0.1163   5.3125   1.0822   3.2725   1.2583 2.040004 1.659670 
1 1 1   30   22   29 o   2.3039   0.7503  -0.0575   0.0805  -0.0144   0.1187  -0.0941   0.1095   2.5205   1.1314   2.0872   0.9858 0.4332614 1.500649 
1 1 1   30   22   30 o   3.6839   0.8559   0.1625   0.0730   0.1717   0.1035   0.1535   0.1028   3.7712   1.2120   3.5967   1.2089 0.1745565 1.711804 
1 1 1   30   22   31 o   2.7574   0.8060   0.0494   0.0731   0.0771   0.1024   0.0207   0.1043   2.9413   1.1681   2.5735   1.1107 0.3677673 1.611920 
1 1 1   30   22   32 o   6.1567   0.5565   0.4140   0.0673   0.4578   0.0909   0.3608   0.1001   6.5729   0.6914   5.7406   0.8721 0.8323727 1.112972 
1 1 1   30   22   33 o   3.7510   0.8024   0.1660   0.0651   0.1461   0.0871   0.1910   0.0979   3.5235   1.1096   3.9786   1.1593 -0.4550736 1.604718 
1 1 1   30   22   34 o   2.1521   0.6796  -0.0186   0.0605   0.0094   0.0837  -0.0492   0.0876   2.2937   0.9926   2.0106   0.9284 0.2831388 1.359141 
1 1 1   30   22   35 o   2.6594   0.7365   0.0469   0.0611  -0.0132   0.0855   0.1093   0.0872   2.1741   0.9684   3.1448   1.1098 -0.9707575 1.472949 
1 1 1   30   22   36 o   4.2624   0.6306   0.2051   0.0533   0.1370   0.0743   0.2771   0.0764   3.4369   1.0132   5.0879   0.7509 -1.651071 1.261131 
1 1 1   30   22   37 o   2.8951   0.7101   0.0894   0.0511   0.0644   0.0732   0.1133   0.0714   2.6347   1.0024   3.1554   1.0060 -0.5207391 1.420136 
1 1 1   30   22   38 o   2.4026   0.6848   0.0378   0.0513   0.0612   0.0742   0.0163   0.0710   2.6109   1.0048   2.1944   0.9306 0.4165273 1.369593 
1 1 1   30   22   39 o   2.2857   0.6569   0.0319   0.0475   0.0490   0.0669   0.0144   0.0675   2.4336   0.9504   2.1377   0.9072 0.2959304 1.313840 
1 1 1   30   22   40 o   2.2564   0.6399   0.0350   0.0440   0.0274   0.0613   0.0430   0.0632   2.1720   0.8880   2.3409   0.9216 -0.1688893 1.279806 
1 1 1   30   23    0 o   11.875   0.5620   1.4581   0.1871   1.4581   0.1871   1.4581   0.1871   11.875   0.7948   11.875   0.7948 0.000000 0.000000 
1 1 1   30   23    1 o   3.9287   1.0848   0.1385   0.1243   0.1792   0.1764   0.0983   0.1753   4.1716   1.5643   3.6858   1.5034 0.4858792 2.169627 
1 1 1   30   23    2 o   5.0921   1.0961   0.3080   0.1234   0.2461   0.1740   0.3705   0.1750   4.6190   1.5727   5.5652   1.5270 -0.9461861 2.192114 
1 1 1   30   23    3 o   3.8253   1.0926   0.1048   0.1318   0.0326   0.1818   0.1849   0.1913   3.3983   1.4665   4.2522   1.6199 -0.8538604 2.185112 
1 1 1   30   23    4 o   9.8467   0.6450   1.0246   0.1267   1.0182   0.1849   1.0303   0.1741   9.7991   0.9434   9.8942   0.8797 -0.9508228E-01 1.289916 
1 1 1   30   23    5 o   8.7115   0.7312   0.8186   0.1260   0.6876   0.1778   0.9507   0.1786   7.9579   1.1174   9.4650   0.9434 -1.507052 1.462364 
1 1 1   30   23    6 o   9.4934   0.6593   0.9542   0.1251   0.9108   0.1725   1.0024   0.1816   9.2669   0.9306   9.7199   0.9341 -0.4530411 1.318600 
1 1 1   30   23    7 o   8.9287   0.7567   0.8566   0.1347   0.9426   0.2005   0.7859   0.1818   9.3317   1.0743   8.5256   1.0660 0.8061571 1.513420 
1 1 1   30   23    8 o   4.8077   1.1023   0.2671   0.1281   0.3921   0.1830   0.1471   0.1793   5.6647   1.5648   3.9507   1.5530 1.714084 2.204602 
1 1 1   30   23    9 o   8.4275   0.7438   0.7704   0.1245   0.8802   0.1782   0.6657   0.1740   9.0555   0.9840   7.7994   1.1156 1.256104 1.487540 
1 1 1   30   23   10 o   4.2088   1.0736   0.1961   0.1160   0.1617   0.1578   0.2364   0.1710   3.9359   1.4788   4.4817   1.5567 -0.5457671 2.147140 
1 1 1   30   23   11 o   2.6395   0.8729  -0.1140   0.1157  -0.1460   0.1661  -0.0838   0.1612   2.5613   1.2119   2.7177   1.2566 -0.1563184 1.745761 
1 1 1   30   23   12 o   3.0629   0.9455   0.0158   0.1096  -0.0031   0.1538   0.0353   0.1564   2.9633   1.3114   3.1625   1.3624 -0.1991479 1.890989 
1 1 1   30   23   13 o   4.3912   1.0354   0.2327   0.1066   0.2227   0.1490   0.2432   0.1527   4.3110   1.4553   4.4715   1.4731 -0.1605201 2.070732 
1 1 1   30   23   14 o   3.3178   0.9783   0.0757   0.1077   0.0786   0.1462   0.0723   0.1592   3.2957   1.3628   3.3400   1.4040 -0.4423499E-01 1.956622 
1 1 1   30   23   15 o   8.5081   0.6038   0.7756   0.1019   0.6555   0.1405   0.9088   0.1481   7.7801   0.9032   9.2360   0.8016 -1.455977 1.207657 
1 1 1   30   23   16 o   8.1765   0.6175   0.7292   0.0992   0.8779   0.1407   0.5819   0.1399   9.0798   0.7745   7.2732   0.9620 1.806600 1.235058 
1 1 1   30   23   17 o   2.7082   0.8604  -0.0179   0.0977  -0.0478   0.1364   0.0137   0.1401   2.5570   1.1716   2.8593   1.2603 -0.3022356 1.720715 
1 1 1   30   23   18 o   3.4388   0.9529   0.1239   0.0952   0.1160   0.1312   0.1327   0.1384   3.3690   1.3272   3.5085   1.3679 -0.1395595 1.905890 
1 1 1   30   23   19 o   8.2770   0.5528   0.7360   0.0914   0.6916   0.1265   0.7844   0.1322   8.0104   0.7897   8.5436   0.7737 -0.5331926 1.105554 
1 1 1   30   23   20 o   6.1272   0.7149   0.4230   0.0876   0.4140   0.1216   0.4327   0.1262   6.0659   1.0020   6.1885   1.0199 -0.1225619 1.429749 
1 1 1   30   23   21 o   3.7218   0.8895   0.1547   0.0853   0.0610   0.1187   0.2545   0.1226   2.9377   1.2224   4.5059   1.2925 -1.568176 1.778948 
1 1 1   30   23   22 o   3.2291   0.8933   0.0941   0.0873   0.0290   0.1227   0.1609   0.1242   2.7781   1.2018   3.6802   1.3220 -0.9021573 1.786605 
1 1 1   30   23   23 o   6.3645   0.6542   0.4492   0.0830   0.4734   0.1158   0.4236   0.1191   6.5694   0.8817   6.1597   0.9667 0.4096603 1.308353 
1 1 1   30   23   24 o   3.3036   0.9132   0.1092   0.0871   0.1356   0.1312   0.0885   0.1165   3.5007   1.3391   3.1064   1.2420 0.3942578 1.826356 
1 1 1   30   23   25 o   3.3571   0.8462   0.1104   0.0784   0.0206   0.1086   0.2081   0.1132   2.6124   1.1305   4.1018   1.2595 -1.489423 1.692498 
1 1 1   30   23   26 o   2.3550   0.7665  -0.0507   0.0837  -0.0543   0.1169  -0.0469   0.1197   2.3252   1.0732   2.3848   1.0948 -0.5953932E-01 1.533081 
1 1 1   30   23   27 o   2.6117   0.8207  -0.0016   0.0851  -0.0115   0.1126   0.0116   0.1300   2.4756   1.1067   2.7478   1.2122 -0.2721779 1.641380 
1 1 1   30   23   28 o   3.4921   0.9019   0.1386   0.0816   0.1298   0.1092   0.1497   0.1229   3.3951   1.2374   3.5891   1.3124 -0.1939523 1.803775 
1 1 1   30   23   29 o   2.8545   0.8115   0.0556   0.0755  -0.0189   0.1116   0.1185   0.1026   2.4297   1.0935   3.2793   1.1992 -0.8495605 1.622932 
1 1 1   30   23   30 o   2.2151   0.7149  -0.0393   0.0707  -0.0628   0.0992  -0.0150   0.1009   2.0912   0.9741   2.3389   1.0467 -0.2477469 1.429812 
1 1 1   30   23   31 o   3.3653   0.7948   0.1291   0.0640   0.0951   0.0902   0.1637   0.0909   3.0233   1.1218   3.7073   1.1263 -0.6839867 1.589622 
1 1 1   30   23   32 o   2.0935   0.6636  -0.0368   0.0604   0.0260   0.0846  -0.1021   0.0863   2.4172   1.0201   1.7697   0.8489 0.6475072 1.327158 
1 1 1   30   23   33 o   1.9542   0.6319  -0.0457   0.0566  -0.0915   0.0804  -0.0008   0.0797   1.7280   0.8267   2.1804   0.9560 -0.4523553 1.263805 
1 1 1   30   23   34 o   3.1565   0.7094   0.1106   0.0525   0.1538   0.0745   0.0679   0.0740   3.6376   0.9957   2.6753   1.0108 0.9623096 1.418853 
1 1 1   30   23   35 f   2.1753   0.6538   0.0148   0.0497   0.0135   0.0716   0.0160   0.0691   2.1814   0.9303   2.1691   0.9189 0.1233149E-01 1.307576 
1 1 1   30   23   36 o   2.6832   0.6676   0.0726   0.0458   0.0424   0.0653   0.1019   0.0644   2.3563   0.9338   3.0100   0.9543 -0.6537223 1.335219 
1 1 1   30   23   37 o   2.3195   0.6153   0.0293   0.0437  -0.0310   0.0606   0.0946   0.0631   1.7212   0.7855   2.9179   0.9472 -1.196628 1.230566 
1 1 1   30   23   38 o   2.3231   0.6418   0.0401   0.0432   0.0628   0.0657   0.0227   0.0574   2.5649   0.9562   2.0812   0.8564 0.4837620 1.283630 
1 1 1   30   24    0 o   1.7077   0.8488  -0.1134   0.1482  -0.1134   0.1482  -0.1134   0.1482   1.7077   1.2004   1.7077   1.2004 0.000000 0.000000 
1 1 1   30   24    1 o   7.0077   0.7706   0.5578   0.1038   0.4719   0.1498   0.6371   0.1439   6.3548   1.2220   7.6606   0.9392 -1.305821 1.541194 
1 1 1   30   24    2 o   3.5182   0.9825   0.1151   0.1030   0.0805   0.1457   0.1496   0.1455   3.2992   1.3623   3.7372   1.4161 -0.4379566 1.964957 
1 1 1   30   24    3 o   4.0200   1.0131   0.1888   0.1032   0.2124   0.1449   0.1645   0.1469   4.1972   1.4351   3.8427   1.4304 0.3545122 2.026229 
1 1 1   30   24    4 o   3.7117   1.0062   0.1438   0.1069   0.1865   0.1438   0.0911   0.1598   3.9911   1.4235   3.4323   1.4225 0.5588458 2.012472 
1 1 1   30   24    5 o   3.0906   0.9372   0.0432   0.1039   0.0572   0.1449   0.0284   0.1491   3.1500   1.3325   3.0311   1.3183 0.1188715 1.874421 
1 1 1   30   24    6 o   3.5194   0.9788   0.1205   0.1016   0.0949   0.1419   0.1475   0.1456   3.3408   1.3559   3.6981   1.4120 -0.3573604 1.957585 
1 1 1   30   24    7 o   2.8278   0.9072  -0.0329   0.1114  -0.0043   0.1636  -0.0576   0.1522   2.9781   1.3327   2.6774   1.2313 0.3007970 1.814428 
1 1 1   30   24    8 o   3.7531   0.9949   0.1511   0.1047   0.2255   0.1485   0.0775   0.1478   4.2507   1.4527   3.2556   1.3596 0.9951131 1.989705 
1 1 1   30   24    9 o   3.8879   0.9865   0.1712   0.1032   0.0792   0.1467   0.2615   0.1453   3.2479   1.3556   4.5280   1.4337 -1.280070 1.973087 
1 1 1   30   24   10 o   2.9227   0.9158   0.0117   0.1065   0.0091   0.1487   0.0144   0.1526   2.8965   1.2847   2.9490   1.3054 -0.5247879E-01 1.831539 
1 1 1   30   24   11 o   4.9889   0.9567   0.3167   0.1023   0.4248   0.1459   0.2123   0.1434   5.8802   1.2764   4.0975   1.4255 1.782654 1.913448 
1 1 1   30   24   12 o   7.9376   0.6542   0.6909   0.1029   0.8320   0.1525   0.5733   0.1393   8.7144   0.8752   7.1607   0.9726 1.553702 1.308400 
1 1 1   30   24   13 o   9.4933   0.5102   0.9532   0.0964   1.0875   0.1425   0.8397   0.1310   10.120   0.7041   8.8667   0.7387 1.253270 1.020460 
1 1 1   30   24   14 o   7.7625   0.5773   0.6526   0.0896   0.6428   0.1263   0.6626   0.1272   7.7007   0.8201   7.8243   0.8128 -0.1235299 1.154658 
1 1 1   30   24   15 o   4.0938   0.9287   0.1911   0.0919   0.0911   0.1219   0.3231   0.1400   3.1530   1.2663   5.0346   1.3589 -1.881517 1.857429 
1 1 1   30   24   16 o   6.4509   0.6701   0.4644   0.0860   0.5092   0.1205   0.4179   0.1227   6.8112   0.8844   6.0906   1.0071 0.7205739 1.340281 
1 1 1   30   24   17 o   3.7712   0.9100   0.1685   0.0842   0.1186   0.1168   0.2226   0.1216   3.3283   1.2662   4.2140   1.3074 -0.8857038 1.820045 
1 1 1   30   24   18 o   3.0090   0.8522   0.0591   0.0826  -0.0198   0.1133   0.1485   0.1207   2.4424   1.1004   3.5757   1.3015 -1.133297 1.704313 
1 1 1   30   24   19 o   4.7358   0.7498   0.2689   0.0780   0.4393   0.1101   0.0968   0.1106   6.3369   0.8684   3.1347   1.2225 3.202176 1.499522 
1 1 1   30   24   20 o   4.2523   0.8494   0.2217   0.0761   0.2533   0.1064   0.1884   0.1089   4.5805   1.1599   3.9241   1.2413 0.6563370 1.698851 
1 1 1   30   24   21 f   2.4603   0.7779  -0.0121   0.0787  -0.0127   0.1111  -0.0116   0.1115   2.4552   1.0984   2.4654   1.1018 -0.1017284E-01 1.555818 
1 1 1   30   24   22 o   2.7471   0.8217   0.0403   0.0778   0.0305   0.1073   0.0512   0.1130   2.6597   1.1366   2.8345   1.1868 -0.1748393 1.643306 
1 1 1   30   24   23 o   4.7709   0.8510   0.2696   0.0824   0.3736   0.1260   0.1916   0.1090   5.5878   1.1654   3.9540   1.2405 1.633863 1.702084 
1 1 1   30   24   24 o   2.8475   0.8266   0.0413   0.0805   0.1206   0.1133  -0.0398   0.1145   3.3322   1.2527   2.3629   1.0788 0.9693799 1.653181 
1 1 1   30   24   25 o   2.3626   0.7479  -0.0155   0.0727  -0.0309   0.1014   0.0008   0.1044   2.2635   1.0283   2.4618   1.0862 -0.1983092 1.495731 
1 1 1   30   24   26 o   2.3863   0.7521  -0.0128   0.0718  -0.0324   0.0941   0.0145   0.1110   2.1733   0.9883   2.5994   1.1340 -0.4261606 1.504210 
1 1 1   30   24   27 o   1.9491   0.6517  -0.0855   0.0674  -0.0762   0.0932  -0.0956   0.0975   1.9600   0.9210   1.9381   0.9224 0.2194142E-01 1.303442 
1 1 1   30   24   28 o   2.9765   0.7605   0.0920   0.0595   0.1226   0.0825   0.0588   0.0859   3.2717   1.0828   2.6813   1.0682 0.5904193 1.521035 
1 1 1   30   24   29 o   2.3293   0.7018   0.0162   0.0583   0.0383   0.0791  -0.0101   0.0864   2.4558   1.0071   2.2028   0.9778 0.2529495 1.403661 
1 1 1   30   24   30 f   2.7113   0.7432   0.0662   0.0576   0.0722   0.0799   0.0598   0.0831   2.7550   1.0476   2.6675   1.0544 0.8741879E-01 1.486369 
1 1 1   30   24   31 o   3.4595   0.7304   0.1396   0.0544   0.1449   0.0749   0.1336   0.0792   3.5291   1.0094   3.3900   1.0560 0.1390345 1.460834 
1 1 1   30   24   32 o   4.5047   0.5740   0.2254   0.0499   0.2610   0.0692   0.1867   0.0721   4.9608   0.6973   4.0486   0.9120 0.9121375 1.148009 
1 1 1   30   24   33 o   1.8525   0.5998  -0.0369   0.0503  -0.0185   0.0714  -0.0549   0.0708   1.9586   0.8783   1.7464   0.8171 0.2121851 1.199569 
1 1 1   30   24   34 o   2.3704   0.6539   0.0450   0.0448   0.0351   0.0616   0.0562   0.0654   2.2471   0.9009   2.4937   0.9480 -0.2466209 1.307770 
1 1 1   30   24   35 o   1.9542   0.6021  -0.0012   0.0444   0.0078   0.0600  -0.0121   0.0659   1.9862   0.8496   1.9221   0.8535 0.6412315E-01 1.204248 
1 1 1   30   25    0 o   1.9680   0.9185   0.0074   0.1264   0.0074   0.1264   0.0074   0.1264   1.9680   1.2989   1.9680   1.2989 0.000000 0.000000 
1 1 1   30   25    1 o   3.7717   0.9413   0.1717   0.0887   0.1558   0.1251   0.1878   0.1259   3.6411   1.3248   3.9024   1.3376 -0.2613013 1.882643 
1 1 1   30   25    2 o   4.5203   0.9356   0.2557   0.0917   0.3227   0.1333   0.1955   0.1263   5.0737   1.3062   3.9668   1.3400 1.106846 1.871284 
1 1 1   30   25    3 o   6.8811   0.6480   0.5240   0.0889   0.4823   0.1261   0.5652   0.1254   6.5778   0.9585   7.1844   0.8724 -0.6065750 1.296090 
1 1 1   30   25    4 o   13.938   0.3394   1.9920   0.0944   2.1042   0.1390   1.8959   0.1287   14.297   0.4861   13.580   0.4737 0.7165003 0.6787534 
1 1 1   30   25    5 o   3.0874   0.9042   0.0704   0.0934   0.1143   0.1255   0.0160   0.1397   3.3296   1.3014   2.8452   1.2557 0.4843884 1.808427 
1 1 1   30   25    6 o   3.7463   0.9353   0.1688   0.0876   0.1576   0.1223   0.1806   0.1256   3.6513   1.3115   3.8413   1.3340 -0.1900949 1.870681 
1 1 1   30   25    7 o   6.9135   0.6514   0.5312   0.0894   0.4904   0.1304   0.5674   0.1229   6.6133   0.9859   7.2136   0.8516 -0.6003470 1.302725 
1 1 1   30   25    8 o   3.2855   0.8574   0.0847   0.0862   0.2180   0.1220  -0.0484   0.1219   4.1709   1.3130   2.4001   1.1030 1.770770 1.714842 
1 1 1   30   25    9 o   2.7541   0.8393   0.0263   0.0849   0.0599   0.1203  -0.0070   0.1198   2.9409   1.2274   2.5672   1.1449 0.3737395 1.678504 
1 1 1   30   25   10 o   4.7257   0.8939   0.2766   0.0860   0.2639   0.1176   0.2913   0.1261   4.6205   1.2449   4.8310   1.2833 -0.2105417 1.787897 
1 1 1   30   25   11 o   3.1329   0.8922   0.0878   0.0861   0.0678   0.1229   0.1070   0.1208   3.0082   1.2472   3.2576   1.2761 -0.2493939 1.784334 
1 1 1   30   25   12 o   2.5696   0.8096  -0.0061   0.0844  -0.0277   0.1208   0.0145   0.1179   2.4786   1.1251   2.6605   1.1646 -0.1819079 1.619279 
1 1 1   30   25   13 o   2.4459   0.7850  -0.0333   0.0840  -0.0673   0.1182   0.0015   0.1195   2.2849   1.0639   2.6070   1.1545 -0.3220642 1.569969 
1 1 1   30   25   14 o   5.5112   0.7676   0.3558   0.0816   0.3606   0.1163   0.3511   0.1145   5.5479   1.0870   5.4745   1.0841 0.7343960E-01 1.535225 
1 1 1   30   25   15 o   2.9278   0.8419   0.0563   0.0811   0.1231   0.1143  -0.0116   0.1151   3.3557   1.2589   2.4998   1.1182 0.8558683 1.683802 
1 1 1   30   25   16 o   3.5408   0.9281   0.1425   0.0882   0.1691   0.1242   0.1154   0.1253   3.7455   1.3240   3.3360   1.3010 0.4094748 1.856266 
1 1 1   30   25   17 o   6.0875   0.6842   0.4187   0.0809   0.4027   0.1197   0.4322   0.1096   5.8924   1.0542   6.2827   0.8723 -0.3903379 1.368330 
1 1 1   30   25   18 o   5.5003   0.6919   0.3422   0.0746   0.3307   0.1056   0.3537   0.1053   5.3511   1.0231   5.6494   0.9318 -0.2982125 1.383830 
1 1 1   30   25   19 o   2.5825   0.7970   0.0074   0.0789  -0.0319   0.1110   0.0473   0.1120   2.3625   1.0741   2.8026   1.1778 -0.4400699 1.594021 
1 1 1   30   25   20 o   9.2813   0.3976   0.8974   0.0736   0.8461   0.1056   0.9459   0.1027   9.0072   0.5863   9.5554   0.5373 -0.5482397 0.7952723 
1 1 1   30   25   21 o   2.5811   0.7844   0.0215   0.0735   0.0444   0.1030  -0.0024   0.1050   2.7125   1.1342   2.4497   1.0839 0.2628095 1.568854 
1 1 1   30   25   22 o   3.7142   0.8431   0.1655   0.0710   0.1756   0.1006   0.1555   0.1003   3.8127   1.1906   3.6158   1.1940 0.1969545 1.686129 
1 1 1   30   25   23 o   2.1594   0.6907  -0.0287   0.0644  -0.0438   0.0906  -0.0132   0.0916   2.0736   0.9520   2.2452   1.0010 -0.1715357 1.381451 
1 1 1   30   25   24 o   3.2401   0.7784   0.1192   0.0605   0.1304   0.0842   0.1073   0.0870   3.3559   1.0940   3.1243   1.1077 0.2316520 1.556841 
1 1 1   30   25   25 o   2.5380   0.7389   0.0411   0.0604   0.0482   0.0809   0.0322   0.0909   2.5525   1.0288   2.5235   1.0610 0.2890539E-01 1.477865 
1 1 1   30   25   26 o   2.4397   0.7071   0.0377   0.0551   0.0344   0.0772   0.0411   0.0787   2.4058   0.9921   2.4736   1.0077 -0.6783462E-01 1.414122 
1 1 1   30   25   27 o   2.2487   0.6680   0.0187   0.0515  -0.0048   0.0727   0.0423   0.0730   2.0667   0.9097   2.4307   0.9785 -0.3639772 1.336065 
1 1 1   30   25   28 o   2.4293   0.6742   0.0324   0.0512   0.0914   0.0754  -0.0179   0.0696   2.9208   1.0317   1.9378   0.8682 0.9830436 1.348455 
1 1 1   30   25   29 o   2.4748   0.6721   0.0537   0.0468   0.0477   0.0659   0.0597   0.0664   2.4115   0.9430   2.5381   0.9579 -0.1266673 1.344152 
1 1 1   30   25   30 o   5.4973   0.3755   0.3130   0.0413   0.3271   0.0584   0.2989   0.0583   5.6251   0.5189   5.3694   0.5429 0.2557931 0.7510353 
1 1 1   30   25   31 o   2.6886   0.6516   0.0722   0.0435   0.0414   0.0592   0.1085   0.0643   2.2836   0.8934   3.0937   0.9488 -0.8100586 1.303262 
1 1 1   30   25   32 o   2.1667   0.6178   0.0305   0.0413   0.0323   0.0593   0.0288   0.0574   2.1949   0.8826   2.1384   0.8647 0.5648923E-01 1.235591 
1 1 1   30   26    0 o   2.1013   0.9309   0.0478   0.1114   0.0478   0.1114   0.0478   0.1114   2.1013   1.3164   2.1013   1.3164 0.000000 0.000000 
1 1 1   30   26    1 o   3.3278   0.8570   0.1149   0.0775   0.1809   0.1108   0.0519   0.1083   3.8511   1.2550   2.8045   1.1673 1.046594 1.713934 
1 1 1   30   26    2 o   6.1677   0.6116   0.4160   0.0754   0.4017   0.1067   0.4303   0.1066   6.0511   0.8816   6.2843   0.8479 -0.2332044 1.223206 
1 1 1   30   26    3 o   7.4217   0.5168   0.5859   0.0766   0.6335   0.1113   0.5432   0.1055   7.7124   0.7217   7.1310   0.7400 0.5814519 1.033637 
1 1 1   30   26    4 o   2.6078   0.7984   0.0189   0.0770   0.0361   0.1083   0.0015   0.1094   2.7021   1.1479   2.5135   1.1099 0.1886034 1.596795 
1 1 1   30   26    5 o   8.1736   0.4624   0.7034   0.0756   0.6925   0.1053   0.7151   0.1085   8.1110   0.6492   8.2362   0.6587 -0.1251354 0.9248067 
1 1 1   30   26    6 o   3.3577   0.8913   0.1229   0.0809   0.1154   0.1109   0.1313   0.1183   3.2824   1.2384   3.4330   1.2821 -0.1506729 1.782517 
1 1 1   30   26    7 o   7.1502   0.5512   0.5476   0.0785   0.6212   0.1147   0.4828   0.1077   7.6170   0.7526   6.6833   0.8054 0.9337268 1.102307 
1 1 1   30   26    8 o   3.8829   0.8737   0.1838   0.0762   0.1782   0.1071   0.1896   0.1085   3.8298   1.2331   3.9359   1.2381 -0.1061242 1.747384 
1 1 1   30   26    9 o   4.5198   0.8154   0.2459   0.0742   0.2180   0.1034   0.2755   0.1066   4.2364   1.1779   4.8031   1.1278 -0.5666556 1.630764 
1 1 1   30   26   10 o   3.3969   0.8700   0.1292   0.0766   0.1056   0.1069   0.1542   0.1099   3.1867   1.2119   3.6070   1.2486 -0.4202700 1.740022 
1 1 1   30   26   11 o   3.5115   0.8740   0.1432   0.0764   0.1577   0.1092   0.1292   0.1071   3.6385   1.2458   3.3845   1.2261 0.2539442 1.747924 
1 1 1   30   26   12 o   3.4933   0.8632   0.1385   0.0761   0.0929   0.1064   0.1862   0.1089   3.0830   1.1996   3.9036   1.2417 -0.8205256 1.726490 
1 1 1   30   26   13 o   3.2717   0.8568   0.1054   0.0809   0.0154   0.1191   0.1826   0.1102   2.6758   1.1709   3.8676   1.2513 -1.191826 1.713681 
1 1 1   30   26   14 o   4.8129   0.8120   0.2801   0.0780   0.2196   0.1108   0.3396   0.1099   4.2232   1.2349   5.4026   1.0547 -1.179396 1.623972 
1 1 1   30   26   15 o   5.9355   0.6747   0.4002   0.0765   0.4813   0.1076   0.3174   0.1088   6.6723   0.8065   5.1988   1.0818 1.473579 1.349357 
1 1 1   30   26   16 o   8.9285   0.4048   0.8295   0.0723   0.8461   0.1034   0.8136   0.1011   9.0155   0.5732   8.8415   0.5717 0.1740227 0.8096135 
1 1 1   30   26   17 f   2.8261   0.7988   0.0388   0.0750  -0.0517   0.1039   0.1373   0.1084   2.1954   1.0127   3.4569   1.2356 -1.261574 1.597617 
1 1 1   30   26   18 o   2.2312   0.7283  -0.0554   0.0763  -0.0285   0.1095  -0.0808   0.1064   2.3615   1.0717   2.1009   0.9864 0.2605946 1.456589 
1 1 1   30   26   19 o   3.0942   0.8052   0.0986   0.0675   0.1365   0.0942   0.0585   0.0968   3.4266   1.1569   2.7618   1.1204 0.6647508 1.610499 
1 1 1   30   26   20 o   5.6145   0.5281   0.3369   0.0590   0.2976   0.0821   0.3790   0.0849   5.2585   0.7811   5.9706   0.7110 -0.7121358 1.056218 
1 1 1   30   26   21 o   3.0280   0.7597   0.0986   0.0577   0.1098   0.0856   0.0893   0.0780   3.1444   1.1007   2.9116   1.0474 0.2327878 1.519435 
1 1 1   30   26   22 o   2.5102   0.7019   0.0486   0.0530   0.0703   0.0735   0.0251   0.0764   2.6955   1.0100   2.3249   0.9748 0.3706553 1.403718 
1 1 1   30   26   23 o   6.2198   0.3821   0.4010   0.0475   0.4019   0.0668   0.4000   0.0676   6.2286   0.5362   6.2110   0.5445 0.1761246E-01 0.7641907 
1 1 1   30   26   24 o   2.2965   0.6737   0.0273   0.0507   0.0207   0.0689   0.0351   0.0748   2.2051   0.9252   2.3879   0.9795 -0.1828022 1.347393 
1 1 1   30   26   25 o   3.0524   0.6708   0.1043   0.0463   0.1314   0.0655   0.0772   0.0654   3.3851   0.9360   2.7198   0.9613 0.6653290 1.341689 
1 1 1   30   26   26 o   2.2587   0.6384   0.0264   0.0462  -0.0153   0.0651   0.0687   0.0656   1.8891   0.8430   2.6282   0.9590 -0.7391407 1.276879 
1 1 1   30   26   27 o   2.9716   0.6526   0.0983   0.0433   0.0795   0.0604   0.1182   0.0621   2.7235   0.9266   3.2196   0.9192 -0.4961171 1.305177 
1 1 1   30   26   28 o   2.0460   0.6041   0.0077   0.0433   0.0466   0.0618  -0.0300   0.0608   2.3624   0.9154   1.7295   0.7885 0.6328557 1.208174 
1 1 1   30   26   29 o   2.2744   0.7060   0.0007   0.0611   0.0045   0.0800  -0.0046   0.0948   2.2181   0.9651   2.3308   1.0308 -0.1127386 1.412058 
1 1 1   30   27    0 o   1.6660   0.7897  -0.0154   0.1005  -0.0154   0.1005  -0.0154   0.1005   1.6660   1.1169   1.6660   1.1169 0.000000 0.000000 
1 1 1   30   27    1 o   3.9513   0.8228   0.1890   0.0705   0.2234   0.0983   0.1524   0.1012   4.3169   1.1268   3.5856   1.1994 0.7312651 1.645672 
1 1 1   30   27    2 o   2.4485   0.7586   0.0028   0.0715   0.0296   0.1022  -0.0230   0.1000   2.6093   1.1119   2.2878   1.0321 0.3214912 1.517130 
1 1 1   30   27    3 o   3.7175   0.8491   0.1661   0.0727   0.1397   0.1048   0.1905   0.1009   3.4704   1.2176   3.9646   1.1836 -0.4941506 1.698111 
1 1 1   30   27    4 o   4.4929   0.7879   0.2409   0.0707   0.2162   0.0992   0.2663   0.1007   4.2363   1.1441   4.7495   1.0836 -0.5131974 1.575830 
1 1 1   30   27    5 o   3.4898   0.7731   0.1241   0.0701   0.0112   0.0975   0.2450   0.1010   2.4516   1.0663   4.5279   1.1197 -2.076346 1.546201 
1 1 1   30   27    6 o   3.0704   0.7991   0.0733   0.0744   0.1809   0.1042  -0.0386   0.1063   3.8596   1.2129   2.2812   1.0407 1.578321 1.598243 
1 1 1   30   27    7 o   4.8384   0.7920   0.2791   0.0755   0.3263   0.1079   0.2337   0.1058   5.2920   1.0568   4.3848   1.1799 0.9071774 1.583948 
1 1 1   30   27    8 o   5.6322   0.6537   0.3553   0.0708   0.2862   0.0986   0.4291   0.1018   4.9658   1.0274   6.2985   0.8084 -1.332710 1.307322 
1 1 1   30   27    9 o   4.0518   0.8509   0.2004   0.0738   0.2026   0.0991   0.1977   0.1105   4.0941   1.1582   4.0095   1.2469 0.8462906E-01 1.701786 
1 1 1   30   27   10 o   2.5758   0.7758   0.0193   0.0719  -0.0268   0.1000   0.0685   0.1034   2.2687   1.0274   2.8830   1.1629 -0.6143496 1.551681 
1 1 1   30   27   11 o   2.7068   0.7700   0.0487   0.0669   0.0991   0.0928  -0.0055   0.0964   3.0712   1.1382   2.3425   1.0372 0.7286766 1.539905 
1 1 1   30   27   12 o   2.1259   0.6941  -0.0562   0.0699  -0.0236   0.0989  -0.0888   0.0988   2.2717   1.0254   1.9802   0.9358 0.2914464 1.388229 
1 1 1   30   27   13 o   2.3265   0.7275  -0.0095   0.0678   0.0222   0.0954  -0.0420   0.0965   2.4988   1.0698   2.1542   0.9863 0.3446198 1.455066 
1 1 1   30   27   14 o   5.7964   0.5121   0.3579   0.0594   0.3626   0.0845   0.3533   0.0834   5.8342   0.7242   5.7587   0.7242 0.7547998E-01 1.024213 
1 1 1   30   27   15 o   3.0612   0.7593   0.1008   0.0584   0.1292   0.0833   0.0735   0.0818   3.3431   1.0883   2.7794   1.0591 0.5637219 1.518614 
1 1 1   30   27   16 o   5.1326   0.5296   0.2819   0.0543   0.2912   0.0769   0.2727   0.0768   5.2222   0.7363   5.0430   0.7615 0.1792302 1.059277 
1 1 1   30   27   17 o   2.7249   0.7334   0.0685   0.0562   0.0896   0.0785   0.0463   0.0804   2.9173   1.0507   2.5324   1.0236 0.3848505 1.466866 
1 1 1   30   27   18 o   2.6308   0.7110   0.0610   0.0530   0.0854   0.0755   0.0371   0.0746   2.8602   1.0302   2.4014   0.9802 0.4587801 1.421997 
1 1 1   30   27   19 o   2.3660   0.6719   0.0256   0.0521   0.0808   0.0742  -0.0281   0.0731   2.8062   1.0202   1.9258   0.8745 0.8803765 1.343728 
1 1 1   30   27   20 o   2.3237   0.6756   0.0310   0.0506   0.0205   0.0709   0.0420   0.0723   2.2265   0.9364   2.4208   0.9740 -0.1942959 1.351131 
1 1 1   30   27   21 o   3.4727   0.6842   0.1394   0.0493   0.1454   0.0682   0.1328   0.0714   3.5553   0.9431   3.3902   0.9914 0.1650679 1.368356 
1 1 1   30   27   22 o   5.7876   0.3797   0.3467   0.0439   0.3213   0.0612   0.3737   0.0630   5.5641   0.5500   6.0110   0.5236 -0.4469523 0.7593614 
1 1 1   30   27   23 o   2.2624   0.6476   0.0305   0.0463   0.0090   0.0648   0.0529   0.0661   2.0603   0.8821   2.4645   0.9484 -0.4041932 1.295163 
1 1 1   30   27   24 o   4.3347   0.4931   0.1993   0.0427   0.2065   0.0607   0.1922   0.0602   4.4160   0.6871   4.2534   0.7076 0.1625476 0.9862636 
1 1 1   30   27   25 o   2.5720   0.7719   0.0300   0.0691   0.0176   0.1028   0.0403   0.0933   2.5412   1.0997   2.6027   1.0834 -0.6152248E-01 1.543737 
1 1 1   30   28    0 o   1.4072   0.6912  -0.0526   0.0903  -0.0526   0.0903  -0.0526   0.0903   1.4072   0.9775   1.4072   0.9775 0.000000 0.000000 
1 1 1   30   28    1 o   3.1931   0.7632   0.1146   0.0586   0.0902   0.0836   0.1381   0.0822   2.9464   1.0818   3.4398   1.0767 -0.4933493 1.526304 
1 1 1   30   28    2 o   2.5058   0.7269   0.0379   0.0588   0.0634   0.0843   0.0137   0.0822   2.7068   1.0646   2.3048   0.9901 0.4019711 1.453811 
1 1 1   30   28    3 o   2.0777   0.6655  -0.0269   0.0594  -0.0264   0.0846  -0.0273   0.0834   2.0877   0.9450   2.0677   0.9372 0.1997471E-01 1.330904 
1 1 1   30   28    4 o   2.8354   0.7728   0.0756   0.0620   0.0759   0.0903   0.0752   0.0854   2.8541   1.1063   2.8166   1.0795 0.3752136E-01 1.545673 
1 1 1   30   28    5 o   4.3359   0.7029   0.2192   0.0600   0.1832   0.0857   0.2537   0.0840   3.9387   1.0627   4.7332   0.9203 -0.7945764 1.405812 
1 1 1   30   28    6 o   2.8070   0.7179   0.0516   0.0613   0.1556   0.0871  -0.0505   0.0863   3.6267   1.1031   1.9874   0.9191 1.639315 1.435860 
1 1 1   30   28    7 o   2.4770   0.7358   0.0304   0.0618   0.0389   0.0848   0.0208   0.0903   2.5150   1.0388   2.4389   1.0424 0.7610464E-01 1.471636 
1 1 1   30   28    8 o   2.4828   0.7252   0.0337   0.0596   0.0634   0.0830   0.0022   0.0855   2.6977   1.0578   2.2680   0.9923 0.4297061 1.450443 
1 1 1   30   28    9 o   2.6161   0.7188   0.0465   0.0583   0.1063   0.0820  -0.0146   0.0828   3.0990   1.0777   2.1332   0.9516 0.9658012 1.437644 
1 1 1   30   28   10 o   6.0621   0.4584   0.3865   0.0555   0.3818   0.0763   0.3918   0.0809   6.0301   0.6326   6.0941   0.6637 -0.6397915E-01 0.9168192 
1 1 1   30   28   11 o   2.0647   0.6572  -0.0238   0.0575  -0.0368   0.0808  -0.0105   0.0819   1.9838   0.9060   2.1456   0.9522 -0.1617620 1.314349 
1 1 1   30   28   12 o   2.1714   0.6713   0.0007   0.0553   0.0047   0.0775  -0.0034   0.0788   2.1896   0.9514   2.1532   0.9473 0.3635693E-01 1.342596 
1 1 1   30   28   13 o   2.2043   0.6743   0.0057   0.0550   0.0214   0.0771  -0.0105   0.0785   2.3045   0.9733   2.1040   0.9334 0.2004945 1.348539 
1 1 1   30   28   14 o   2.1752   0.6607   0.0070   0.0524   0.0300   0.0742  -0.0160   0.0740   2.3398   0.9693   2.0105   0.8982 0.3292594 1.321454 
1 1 1   30   28   15 o   4.1979   0.6152   0.1981   0.0500   0.2177   0.0718   0.1798   0.0696   4.4175   0.8432   3.9784   0.8961 0.4390361 1.230414 
1 1 1   30   28   16 o   3.2530   0.6614   0.1188   0.0477   0.0714   0.0669   0.1680   0.0681   2.6650   0.9686   3.8411   0.9009 -1.176186 1.322769 
1 1 1   30   28   17 o   2.0414   0.6276  -0.0033   0.0486  -0.0295   0.0680   0.0239   0.0695   1.8445   0.8391   2.2383   0.9335 -0.3937737 1.255205 
1 1 1   30   28   18 o   2.6324   0.6828   0.0685   0.0473   0.0759   0.0650   0.0602   0.0689   2.7028   0.9578   2.5619   0.9733 0.1408746 1.365537 
1 1 1   30   28   19 o   3.9130   0.5707   0.1730   0.0441   0.2379   0.0621   0.1070   0.0627   4.7524   0.6536   3.0735   0.9357 1.678832 1.141393 
1 1 1   30   28   20 o   2.3309   0.6912   0.0244   0.0548   0.0409   0.0739   0.0042   0.0816   2.4267   0.9813   2.2350   0.9737 0.1916988 1.382455 
1 1 1   30   29    0 o   1.8197   0.7871   0.0392   0.0755   0.0392   0.0755   0.0392   0.0755   1.8197   1.1131   1.8197   1.1131 0.000000 0.000000 
1 1 1   30   29    1 o   3.6997   0.6882   0.1583   0.0518   0.1740   0.0739   0.1433   0.0725   3.8843   0.9563   3.5150   0.9899 0.3692970 1.376436 
1 1 1   30   29    2 o   2.5786   0.7137   0.0545   0.0537   0.0374   0.0737   0.0738   0.0785   2.3950   0.9756   2.7622   1.0421 -0.3672071 1.427466 
1 1 1   30   29    3 o   2.8467   0.7016   0.0867   0.0492   0.0817   0.0699   0.0917   0.0692   2.7925   0.9925   2.9009   0.9920 -0.1083808 1.403234 
1 1 1   30   29    4 o   2.7076   0.7032   0.0711   0.0511   0.0972   0.0716   0.0440   0.0728   2.9714   1.0087   2.4438   0.9799 0.5275435 1.406338 
1 1 1   30   29    5 o   2.1126   0.6650  -0.0127   0.0564  -0.0077   0.0851  -0.0166   0.0752   2.2022   0.9749   2.0230   0.9045 0.1792586 1.329924 
1 1 1   30   29    6 o   2.2685   0.6720   0.0212   0.0518   0.0017   0.0725   0.0413   0.0739   2.1076   0.9181   2.4294   0.9815 -0.3217864 1.343994 
1 1 1   30   29    7 o   4.1266   0.6032   0.1913   0.0480   0.1884   0.0709   0.1937   0.0653   4.0760   0.8940   4.1773   0.8099 -0.1013627 1.206341 
1 1 1   30   29    8 o   5.1360   0.4488   0.2797   0.0456   0.3146   0.0630   0.2415   0.0660   5.4975   0.5733   4.7745   0.6908 0.7230597 0.8976566 
1 1 1   30   29    9 o   3.4239   0.6482   0.1336   0.0458   0.1074   0.0639   0.1613   0.0657   3.0788   0.9468   3.7689   0.8856 -0.6901581 1.296415 
1 1 1   30   29   10 o   2.5721   0.6679   0.0641   0.0451   0.0555   0.0618   0.0740   0.0660   2.4564   0.9247   2.6878   0.9639 -0.2313757 1.335758 
1 1 1   30   29   11 o   3.4444   0.6040   0.1343   0.0422   0.1711   0.0600   0.0984   0.0593   3.9283   0.7918   2.9605   0.9124 0.9677284 1.208048 
1 1 1   30   29   12 o   2.0865   0.6161   0.0181   0.0431   0.0272   0.0609   0.0090   0.0609   2.1648   0.8849   2.0081   0.8573 0.1567147 1.232105 
1 1 1   30   29   13 o   2.1520   0.6412   0.0175   0.0471   0.0196   0.0670   0.0154   0.0663   2.1736   0.9122   2.1304   0.9013 0.4325676E-01 1.282346 
1 1 1   31    1    0 o   82.505   0.8515   68.139   1.9861   68.139   1.9861   68.139   1.9861   82.505   1.2042   82.505   1.2042 0.000000 0.000000 
1 1 1   31    1    1 o   38.926   1.2947   15.183   1.0076   15.640   1.4239   14.725   1.4259   39.514   1.8017   38.339   1.8597 1.175598 2.589322 
1 1 1   31    1    2 o   97.358   0.9451   94.678   1.7971   93.974   2.3013   95.780   2.8772   96.904   1.1874   97.812   1.4708 -0.9075699 1.890277 
1 1 1   31    1    3 o   20.117   2.3565   4.1363   0.9271   4.2631   1.2899   4.0009   1.3333   20.594   3.1318   19.641   3.5220 0.9532566 4.713016 
1 1 1   31    1    4 o   94.576   0.8289   89.441   1.5672   87.162   2.1768   91.893   2.2580   93.327   1.1662   95.825   1.1782 -2.498917 1.657786 
1 1 1   31    1    5 o   75.681   0.8715   57.293   1.3187   58.622   1.8925   56.039   1.8386   76.533   1.2364   74.829   1.2286 1.704338 1.742993 
1 1 1   31    1    6 o   27.611   1.6799   7.6567   0.9265   7.9924   1.3003   7.3104   1.3206   28.230   2.3031   26.993   2.4461 1.236210 3.359754 
1 1 1   31    1    7 o   78.861   0.8542   62.230   1.3468   61.810   1.8789   62.673   1.9316   78.588   1.1954   79.133   1.2205 -0.5454330 1.708400 
1 1 1   31    1    8 o   68.600   0.9649   47.122   1.3236   48.077   1.8649   46.153   1.8787   69.301   1.3455   67.898   1.3835 1.402916 1.929894 
1 1 1   31    1    9 o   85.461   0.9256   73.090   1.5808   73.580   2.2864   72.641   2.1880   85.734   1.3334   85.188   1.2842 0.5454636 1.851264 
1 1 1   31    1   10 o   88.798   0.8531   78.867   1.5142   80.459   2.1850   77.397   2.1004   89.659   1.2185   87.938   1.1942 1.720833 1.706153 
1 1 1   31    1   11 o   24.881   1.8078   6.2220   0.8986   5.9577   1.2797   6.4791   1.2622   24.357   2.6271   25.406   2.4840 -1.049129 3.615520 
1 1 1   31    1   12 o   64.559   0.9675   41.729   1.2479   41.708   1.8070   41.748   1.7254   64.541   1.3999   64.576   1.3360 -0.3450775E-01 1.935057 
1 1 1   31    1   13 o  110.783   0.9153  122.299   2.0199  128.905   3.0224  116.967   2.7155  113.471   1.3318  108.095   1.2560 5.375275 1.830660 
1 1 1   31    1   14 o  116.303   0.9949  135.582   2.3009  134.133   3.4333  136.763   3.1001  115.730   1.4833  116.876   1.3262 -1.146492 1.989762 
1 1 1   31    1   15 o   56.110   1.0109   31.548   1.1337   30.921   1.6240   32.143   1.5833   55.565   1.4613   56.656   1.3973 -1.090843 2.021870 
1 1 1   31    1   16 o   19.499   2.3941   3.9041   0.8968   5.0789   1.3112   2.8714   1.2294   22.466   2.9183   16.533   3.7960 5.932575 4.788115 
1 1 1   31    1   17 o   88.881   0.9145   79.164   1.6163   79.708   2.1769   78.496   2.4130   89.228   1.2198   88.534   1.3628 0.6936493 1.828979 
1 1 1   31    1   18 o   11.065   2.8772   0.9823   0.8401   0.8356   1.1906   1.1277   1.1856   10.703   4.0517   11.428   4.0861 -0.7245445 5.754302 
1 1 1   31    1   19 o   80.731   0.7625   65.194   1.2302   64.153   1.7006   66.338   1.7817   80.056   1.0622   81.406   1.0943 -1.349579 1.525028 
1 1 1   31    1   20 o   63.311   0.8621   40.119   1.0911   40.748   1.5699   39.532   1.5176   63.790   1.2305   62.832   1.2077 0.9579353 1.724125 
1 1 1   31    1   21 o   42.437   0.9462   18.043   0.8029   18.497   1.1356   17.590   1.1354   42.971   1.3213   41.903   1.3548 1.067787 1.892449 
1 1 1   31    1   22 o   68.039   0.7507   46.342   1.0214   45.997   1.4296   46.701   1.4598   67.782   1.0546   68.297   1.0687 -0.5150604 1.501394 
1 1 1   31    1   23 o   82.879   0.7216   68.761   1.1959   70.943   1.7015   66.630   1.6812   84.180   1.0106   81.579   1.0304 2.600883 1.443286 
1 1 1   31    1   24 o   39.558   1.0292   15.708   0.8130   16.555   1.1433   14.843   1.1563   40.641   1.4066   38.475   1.5027 2.165516 2.058321 
1 1 1   31    1   25 o   63.859   0.7693   40.830   0.9824   40.249   1.3757   41.435   1.4034   63.396   1.0850   64.322   1.0909 -0.9262886 1.538594 
1 1 1   31    1   26 f   59.621   0.7945   35.632   0.9463   35.030   1.3638   36.191   1.3141   59.133   1.1532   60.110   1.0931 -0.9770470 1.588938 
1 1 1   31    1   27 o   40.994   0.9149   16.870   0.7491   17.516   1.0475   16.194   1.0717   41.802   1.2529   40.187   1.3334 1.614445 1.829700 
1 1 1   31    1   28 o   23.419   1.3168   5.5150   0.6164   5.7793   0.8783   5.2586   0.8653   23.974   1.8319   22.864   1.8923 1.109741 2.633692 
1 1 1   31    1   29 o   21.699   1.3542   4.7380   0.5873   4.9718   0.8367   4.5109   0.8246   22.229   1.8820   21.169   1.9476 1.060040 2.708367 
1 1 1   31    1   30 o   53.082   0.7003   28.222   0.7433   29.174   1.0605   27.303   1.0421   53.962   0.9826   52.202   0.9981 1.760319 1.400609 
1 1 1   31    1   31 o   23.823   1.0991   5.6924   0.5216   6.4368   0.7565   5.0179   0.7201   25.309   1.4946   22.337   1.6120 2.971893 2.198276 
1 1 1   31    1   32 o   62.475   0.5974   39.102   0.7465   39.050   1.0586   39.153   1.0528   62.433   0.8478   62.516   0.8420 -0.8335876E-01 1.194856 
1 1 1   31    1   33 o   26.966   0.9005   7.3094   0.4847   7.2333   0.7062   7.3771   0.6665   26.829   1.3161   27.103   1.2295 -0.2737274 1.801056 
1 1 1   31    1   34 o   35.408   0.7037   12.584   0.4976   12.405   0.7203   12.746   0.6883   35.165   1.0241   35.652   0.9653 -0.4865646 1.407340 
1 1 1   31    1   35 o   16.055   1.3339   2.6265   0.4228   2.4825   0.6415   2.7371   0.5621   15.646   2.0501   16.464   1.7071 -0.8181925 2.667789 
1 1 1   31    1   36 o   43.928   0.5686   19.352   0.4991   18.297   0.7027   20.427   0.7090   42.716   0.8226   45.140   0.7853 -2.423256 1.137258 
1 1 1   31    1   37 o   22.610   0.9414   5.1471   0.4219   5.0955   0.5594   5.2152   0.6425   22.491   1.2437   22.729   1.4135 -0.2382965 1.882731 
1 1 1   31    1   38 o   19.525   1.0110   3.8363   0.3923   3.7087   0.5227   4.0009   0.5937   19.164   1.3638   19.885   1.4928 -0.7214813 2.021989 
1 1 1   31    1   39 o   14.371   1.3167   2.1145   0.3772   2.0330   0.5498   2.1870   0.5184   14.094   1.9504   14.648   1.7695 -0.5537357 2.633442 
1 1 1   31    1   40 o   12.559   1.2842   1.6142   0.3215   1.6081   0.4370   1.6215   0.4747   12.544   1.7418   12.573   1.8876 -0.2866936E-01 2.568441 
1 1 1   31    1   41 o   5.6667   1.6817   0.0761   0.3223   0.1413   0.4647   0.0157   0.4475   5.9101   2.4354   5.4234   2.3196 0.4866972 3.363300 
1 1 1   31    1   42 f   15.710   0.9796   2.4938   0.3033   2.4098   0.3940   2.6161   0.4754   15.407   1.2785   16.012   1.4846 -0.6042356 1.959241 
1 1 1   31    1   43 o   13.795   0.9760   1.9386   0.2688   1.8713   0.3679   2.0158   0.3938   13.543   1.3582   14.047   1.4019 -0.5041523 1.951916 
1 1 1   31    1   44 o   11.389   1.1721   1.3199   0.2645   1.1609   0.3471   1.5402   0.4086   10.589   1.6390   12.188   1.6761 -1.598598 2.344259 
1 1 1   31    1   45 o   16.413   0.7255   2.7372   0.2368   2.7510   0.3190   2.7203   0.3535   16.473   0.9681   16.354   1.0808 0.1195488 1.450992 
1 1 1   31    1   46 o   23.718   0.4979   5.6913   0.2350   5.8784   0.3197   5.4715   0.3465   24.155   0.6617   23.281   0.7442 0.8740215 0.9958647 
1 1 1   31    1   47 o   9.1174   1.2749   0.9950   0.2181   1.2646   0.2788   0.5704   0.3499   11.074   1.2590   7.1608   2.2173 3.913064 2.549835 
1 1 1   31    1   48 o   9.3458   0.9877   0.9042   0.1835   0.7832   0.2468   1.0535   0.2744   8.6454   1.4276   10.046   1.3655 -1.400906 1.975492 
1 1 1   31    1   49 o   11.906   0.7123   1.4480   0.1683   1.3706   0.2220   1.5525   0.2579   11.551   0.9610   12.261   1.0518 -0.7102861 1.424676 
1 1 1   31    1   50 o   8.5194   1.0017   0.7627   0.1636   0.5759   0.2138   1.0267   0.2542   7.1849   1.5332   9.8539   1.2897 -2.669000 2.003498 
1 1 1   31    1   51 o   8.5945   0.8945   0.7765   0.1525   0.6591   0.2034   0.9271   0.2304   7.8504   1.2958   9.3386   1.2334 -1.488285 1.788945 
1 1 1   31    1   52 o   5.7850   1.2628   0.3982   0.1611   0.3649   0.2415   0.4250   0.2164   5.5758   1.8525   5.9942   1.7167 -0.4183955 2.525657 
1 1 1   31    1   53 o   9.0066   0.9223   0.9478   0.1501   0.6756   0.2329   1.1412   0.1963   7.5910   1.5860   10.422   0.9420 -2.831300 1.844606 
1 1 1   31    1   54 o   6.6776   1.0020   0.5473   0.1278   0.3867   0.2098   0.6421   0.1612   5.6100   1.7127   7.7452   1.0406 -2.135116 2.004071 
1 1 1   31    1   55 o   5.0354   0.9621   0.3019   0.1021   0.3835   0.1429   0.2170   0.1458   5.7497   1.2765   4.3210   1.4397 1.428688 1.924119 
1 1 1   31    1   56 o   7.9576   0.5310   0.6685   0.0844   0.7039   0.1192   0.6330   0.1195   8.1807   0.7286   7.7345   0.7728 0.4462042 1.062082 
1 1 1   31    1   57 o   4.0868   0.9463   0.2069   0.0896   0.2379   0.1296   0.1786   0.1239   4.3390   1.3505   3.8346   1.3259 0.5044277 1.892585 
1 1 1   31    1   58 o   2.8023   0.8208   0.0484   0.0787   0.0960   0.0969  -0.0437   0.1348   3.0627   1.1570   2.5419   1.1647 0.5208633 1.641676 
1 1 1   31    1   59 o   3.1748   0.8550   0.0998   0.0762   0.1397   0.1121   0.0654   0.1039   3.4859   1.2554   2.8637   1.1612 0.6221814 1.710057 
1 1 1   31    1   60 o   3.0072   0.8149   0.0893   0.0687   0.0983   0.0958   0.0798   0.0984   3.0783   1.1533   2.9361   1.1515 0.1422100 1.629703 
1 1 1   31    1   61 o   3.7740   0.7636   0.1676   0.0606   0.1504   0.0831   0.1872   0.0885   3.5767   1.0753   3.9713   1.0844 -0.3945279 1.527124 
1 1 1   31    1   62 f   3.0898   0.7730   0.1044   0.0597   0.1074   0.0877   0.1019   0.0816   3.1277   1.1119   3.0519   1.0742 0.7586861E-01 1.545995 
1 1 1   31    1   63 o   2.5607   0.6974   0.0568   0.0511   0.0754   0.0713   0.0370   0.0733   2.7339   0.9994   2.3875   0.9728 0.3464489 1.394738 
1 1 1   31    1   64 o   2.7886   0.7170   0.0791   0.0513   0.0838   0.0793   0.0758   0.0672   2.8628   1.0535   2.7145   0.9729 0.1482651 1.433984 
1 1 1   31    1   65 f   1.7440   0.5752  -0.0505   0.0486  -0.0519   0.0745  -0.0495   0.0640   1.8182   0.8459   1.6698   0.7797 0.1483428 1.150445 
1 1 1   31    1   66 o   2.1360   0.6185   0.0164   0.0429   0.0555   0.0663  -0.0118   0.0563   2.4929   0.9522   1.7790   0.7896 0.7138351 1.237051 
1 1 1   31    2    0 o   14.255   3.5027   2.6658   1.2729   2.6658   1.2729   2.6658   1.2729   14.255   4.9536   14.255   4.9536 0.000000 0.000000 
1 1 1   31    2    1 o   77.884   0.9003   60.747   1.4007   61.370   1.9397   60.068   2.0248   78.304   1.2386   77.464   1.3069 0.8392029 1.800615 
1 1 1   31    2    2 o   44.989   1.1740   20.217   1.0534   19.563   1.4282   20.997   1.5598   44.195   1.6158   45.782   1.7035 -1.587063 2.347935 
1 1 1   31    2    3 o   28.227   1.6767   8.0247   0.9387   9.3127   1.3380   6.7764   1.3172   30.473   2.1954   25.982   2.5349 4.491127 3.353429 
1 1 1   31    2    4 o   36.029   1.3083   13.006   0.9426   12.699   1.3251   13.320   1.3410   35.598   1.8613   36.459   1.8390 -0.8616066 2.616541 
1 1 1   31    2    5 o   77.769   0.8930   60.661   1.3853   58.517   2.0112   62.597   1.9109   76.456   1.3152   79.083   1.2082 -2.626404 1.785925 
1 1 1   31    2    6 o   42.666   1.1785   18.237   1.0044   19.462   1.4312   17.048   1.4099   44.080   1.6234   41.252   1.7089 2.827206 2.357072 
1 1 1   31    2    7 o   43.450   1.1404   18.883   0.9901   20.028   1.4282   17.824   1.3737   44.717   1.5969   42.183   1.6283 2.534298 2.280718 
1 1 1   31    2    8 o   36.155   1.3609   13.071   0.9818   11.878   1.3552   14.388   1.4243   34.422   1.9686   37.889   1.8796 -3.467491 2.721795 
1 1 1   31    2    9 o   90.684   0.8515   82.301   1.5442   83.301   2.2023   81.334   2.1657   91.226   1.2071   90.143   1.2013 1.082741 1.702957 
1 1 1   31    2   10 o   36.649   1.3686   13.455   1.0023   13.685   1.4528   13.247   1.3846   36.945   1.9662   36.353   1.9043 0.5922127 2.737260 
1 1 1   31    2   11 o   27.273   1.7501   7.5255   0.9473   8.1814   1.3027   6.7893   1.3801   28.552   2.2813   25.993   2.6547 2.558706 3.500283 
1 1 1   31    2   12 o   41.500   1.2142   17.227   1.0067   16.601   1.3841   17.930   1.4667   40.702   1.7003   42.298   1.7338 -1.596443 2.428405 
1 1 1   31    2   13 o   52.784   1.0746   27.910   1.1321   27.912   1.6543   27.907   1.5527   52.784   1.5670   52.785   1.4708 -0.1319885E-02 2.149132 
1 1 1   31    2   14 o   41.395   1.1738   17.170   0.9715   17.103   1.3582   17.241   1.3903   41.312   1.6439   41.478   1.6759 -0.1655083 2.347544 
1 1 1   31    2   15 o   28.555   1.9460   8.1712   1.0817   8.0652   1.3755   8.3430   1.7509   28.332   2.4276   28.777   3.0422 -0.4449959 3.892036 
1 1 1   31    2   16 o  114.440   0.8615  131.137   1.9715  131.597   2.7699  130.665   2.8067  114.645   1.2080  114.236   1.2285 0.4089584 1.722934 
1 1 1   31    2   17 o   48.340   0.9254   23.417   0.8941   24.289   1.2605   22.534   1.2684   49.248   1.2798   47.432   1.3371 1.816521 1.850855 
1 1 1   31    2   18 o   68.685   0.7929   47.232   1.0874   47.232   1.4965   47.233   1.5829   68.687   1.0893   68.684   1.1523 0.3440857E-02 1.585705 
1 1 1   31    2   19 o   71.188   0.8037   50.759   1.1430   50.382   1.6537   51.104   1.5816   70.932   1.1657   71.444   1.1069 -0.5113678 1.607454 
1 1 1   31    2   20 o   68.608   0.7259   47.120   0.9959   47.953   1.4145   46.300   1.4025   69.210   1.0219   68.006   1.0311 1.203896 1.451714 
1 1 1   31    2   21 o   26.949   1.2806   7.2932   0.6891   7.2159   1.0010   7.3628   0.9499   26.810   1.8668   27.088   1.7534 -0.2777596 2.561159 
1 1 1   31    2   22 o   20.291   1.6185   4.1441   0.6551   4.5316   0.9349   3.7703   0.9183   21.228   2.2022   19.354   2.3724 1.873907 3.236972 
1 1 1   31    2   23 o   32.091   1.0430   10.329   0.6690   10.236   0.9603   10.415   0.9327   31.950   1.5028   32.231   1.4468 -0.2813797 2.086051 
1 1 1   31    2   24 o   39.235   0.8824   15.434   0.6920   15.044   0.9854   15.814   0.9722   38.744   1.2716   39.726   1.2236 -0.9820557 1.764706 
1 1 1   31    2   25 o   84.380   0.6639   71.276   1.1203   72.412   1.5994   70.182   1.5697   85.039   0.9404   83.720   0.9375 1.319260 1.327839 
1 1 1   31    2   26 o   41.687   0.8978   17.425   0.7482   17.485   1.0431   17.361   1.0737   41.762   1.2488   41.611   1.2902 0.1512680 1.795595 
1 1 1   31    2   27 o   33.015   1.0488   10.936   0.6920   11.534   0.9892   10.362   0.9685   33.901   1.4589   32.128   1.5072 1.772339 2.097671 
1 1 1   31    2   28 o   19.781   1.5566   3.9591   0.6138   4.1367   0.8470   3.7628   0.8906   20.258   2.0906   19.304   2.3067 0.9538956 3.113132 
1 1 1   31    2   29 o   62.108   0.6509   38.631   0.8070   38.488   1.1074   38.793   1.1785   61.988   0.8932   62.227   0.9469 -0.2390709 1.301764 
1 1 1   31    2   30 o   61.576   0.7131   38.008   0.8781   38.122   1.2367   37.891   1.2470   61.671   1.0027   61.482   1.0142 0.1887932 1.426158 
1 1 1   31    2   31 o   32.402   0.8909   10.590   0.5741   10.003   0.8435   11.097   0.7836   31.552   1.3367   33.251   1.1782 -1.698669 1.781844 
1 1 1   31    2   32 o   21.133   1.1264   4.5039   0.4744   4.4397   0.6986   4.5588   0.6461   20.986   1.6645   21.280   1.5182 -0.2939148 2.252876 
1 1 1   31    2   33 o   49.032   0.6276   24.047   0.6116   23.636   0.8173   24.569   0.9220   48.563   0.8415   49.501   0.9313 -0.9374390 1.255200 
1 1 1   31    2   34 o   9.5475   2.0261   0.9463   0.4325   1.2371   0.5918   0.6129   0.6336   10.775   2.7395   8.3201   2.9860 2.454659 4.052229 
1 1 1   31    2   35 o   24.659   0.9046   6.1241   0.4460   5.9480   0.6307   6.3003   0.6307   24.302   1.2977   25.016   1.2605 -0.7143078 1.809126 
1 1 1   31    2   36 o   18.595   1.0861   3.5442   0.3982   3.9000   0.5388   3.1163   0.5910   19.659   1.3704   17.532   1.6854 2.126637 2.172262 
1 1 1   31    2   37 o   34.441   0.6229   11.942   0.4277   12.381   0.5886   11.451   0.6224   35.120   0.8380   33.761   0.9217 1.358913 1.245714 
1 1 1   31    2   38 o   34.090   0.6425   11.665   0.4377   11.045   0.6071   12.337   0.6316   33.146   0.9158   35.034   0.9013 -1.887989 1.284974 
1 1 1   31    2   39 o   19.892   0.8475   4.0005   0.3361   4.0216   0.4578   3.9758   0.4949   19.958   1.1469   19.827   1.2481 0.1313877 1.695021 
1 1 1   31    2   40 o   16.358   0.9549   2.7121   0.3106   2.6798   0.4163   2.7527   0.4665   16.260   1.2801   16.455   1.4174 -0.1948700 1.909867 
1 1 1   31    2   41 o   14.174   1.0981   2.0481   0.3105   1.8541   0.4275   2.2647   0.4518   13.459   1.5880   14.890   1.5171 -1.430658 2.196205 
1 1 1   31    2   42 o   29.597   0.5210   8.8336   0.3075   9.1564   0.4238   8.4749   0.4467   30.177   0.7022   29.016   0.7698 1.160553 1.041950 
1 1 1   31    2   43 o   19.990   0.6467   4.0255   0.2573   3.9010   0.3452   4.1812   0.3860   19.652   0.8782   20.328   0.9495 -0.6764011 1.293356 
1 1 1   31    2   44 o   19.854   0.6409   4.0084   0.2532   4.3167   0.3513   3.6748   0.3654   20.667   0.8498   19.042   0.9595 1.625780 1.281727 
1 1 1   31    2   45 o   19.749   0.5956   3.9577   0.2341   4.0622   0.3182   3.8346   0.3456   20.047   0.7936   19.452   0.8884 0.5958252 1.191224 
1 1 1   31    2   46 o   17.490   0.6211   3.1261   0.2151   3.2840   0.2895   2.9313   0.3215   18.008   0.8038   16.973   0.9471 1.035776 1.242222 
1 1 1   31    2   47 o   5.4530   1.4560   0.2647   0.2140   0.2570   0.2760   0.2763   0.3391   5.2866   1.9617   5.6194   2.1521 -0.3328114 2.911989 
1 1 1   31    2   48 o   3.7956   1.1860  -0.0664   0.1806  -0.1817   0.2491   0.0613   0.2621   3.3367   1.5502   4.2545   1.7955 -0.9178250 2.372094 
1 1 1   31    2   49 o   4.6974   1.2456   0.1923   0.1652   0.2980   0.2241   0.0664   0.2444   5.2639   1.7847   4.1308   1.7382 1.133062 2.491238 
1 1 1   31    2   50 o   11.872   0.6470   1.4468   0.1528   1.3630   0.2037   1.5546   0.2310   11.494   0.8860   12.250   0.9430 -0.7561932 1.293955 
1 1 1   31    2   51 o   7.9516   0.8636   0.6791   0.1369   0.6419   0.1971   0.7139   0.1903   7.7151   1.2776   8.1880   1.1623 -0.4728622 1.727177 
1 1 1   31    2   52 o   6.3319   1.0646   0.4646   0.1329   0.5076   0.1943   0.4269   0.1821   6.6132   1.5026   6.0505   1.5086 0.5627217 2.129226 
1 1 1   31    2   53 o   3.8432   1.0786   0.1155   0.1260   0.0501   0.1758   0.1846   0.1806   3.4515   1.4643   4.2348   1.5840 -0.7832882 2.157127 
1 1 1   31    2   54 o   3.0278   0.9592  -0.0323   0.1208   0.0139   0.1731  -0.0762   0.1686   3.2264   1.4118   2.8292   1.2988 0.3972354 1.918409 
1 1 1   31    2   55 o   11.339   0.3887   1.3112   0.0875   1.4078   0.1337   1.2388   0.1157   11.688   0.5721   10.989   0.5265 0.6991711 0.7774903 
1 1 1   31    2   56 o   2.4051   0.8031  -0.0987   0.0958  -0.0742   0.1599  -0.1125   0.1196   2.6639   1.2393   2.1462   1.0216 0.5176327 1.606124 
1 1 1   31    2   57 o   5.6823   0.8027   0.3808   0.0860   0.3742   0.1429   0.3845   0.1077   5.4623   1.3210   5.9022   0.9124 -0.4398293 1.605486 
1 1 1   31    2   58 o   4.8007   0.8738   0.2888   0.0860   0.2224   0.1266   0.3458   0.1172   4.1989   1.3395   5.4025   1.1225 -1.203599 1.747652 
1 1 1   31    2   59 o   3.0232   0.8584   0.0741   0.0817   0.0210   0.1183   0.1227   0.1130   2.6983   1.1739   3.3482   1.2528 -0.6499174 1.716816 
1 1 1   31    2   60 o   2.2393   0.7148  -0.0274   0.0683  -0.0496   0.0941  -0.0026   0.0992   2.0890   0.9636   2.3896   1.0560 -0.3005922 1.429541 
1 1 1   31    2   61 o   2.5352   0.7322   0.0241   0.0640   0.0951   0.0888  -0.0528   0.0924   3.0167   1.1142   2.0537   0.9502 0.9630795 1.464317 
1 1 1   31    2   62 o   2.2800   0.7022   0.0037   0.0603   0.0183   0.0865  -0.0101   0.0842   2.3837   1.0198   2.1763   0.9658 0.2073979 1.404495 
1 1 1   31    2   63 o   3.5801   0.6851   0.1569   0.0535   0.0828   0.0865   0.2027   0.0680   2.8927   1.0930   4.2674   0.8264 -1.374642 1.370291 
1 1 1   31    2   64 o   2.0528   0.6331  -0.0072   0.0512  -0.0640   0.0811   0.0303   0.0660   1.8528   0.8684   2.2528   0.9214 -0.3999479 1.266103 
1 1 1   31    2   65 o   2.1303   0.6312   0.0063   0.0489  -0.0533   0.0735   0.0535   0.0654   1.7963   0.8375   2.4644   0.9446 -0.6680576 1.262378 
1 1 1   31    3    0 o   19.978   2.4866   4.3228   1.2841   4.3228   1.2841   4.3228   1.2841   19.978   3.5166   19.978   3.5166 0.000000 0.000000 
1 1 1   31    3    1 f   43.337   1.2770   18.807   1.0871   18.741   1.4095   18.904   1.7079   43.252   1.6294   43.423   1.9666 -0.1701813 2.553972 
1 1 1   31    3    2 o   33.252   1.4674   11.144   0.9700   9.8234   1.3810   12.430   1.3626   31.291   2.2066   35.212   1.9349 -3.920679 2.934817 
1 1 1   31    3    3 o   35.098   1.5230   12.323   1.0544   12.155   1.3768   12.561   1.6396   34.819   1.9771   35.378   2.3173 -0.5597687 3.046091 
1 1 1   31    3    4 o   45.254   1.1542   20.526   1.0442   20.055   1.4871   20.983   1.4665   44.741   1.6619   45.767   1.6021 -1.026070 2.308378 
1 1 1   31    3    5 o   84.342   0.9231   71.284   1.5556   69.293   2.2298   73.172   2.1714   83.191   1.3402   85.493   1.2699 -2.302727 1.846288 
1 1 1   31    3    6 o  105.923   0.8966  112.325   1.8976  112.383   2.6285  112.261   2.7425  105.954   1.2404  105.891   1.2950 0.6261444E-01 1.793182 
1 1 1   31    3    7 o   89.637   0.8742   80.422   1.5653   80.149   2.1600   80.723   2.2717   89.479   1.2070   89.795   1.2649 -0.3155670 1.748366 
1 1 1   31    3    8 o   20.680   2.3297   4.2742   0.9588   3.9564   1.2803   4.6801   1.4468   19.816   3.2305   21.545   3.3576 -1.729549 4.659344 
1 1 1   31    3    9 o   62.630   0.9820   39.291   1.2288   39.470   1.7007   39.095   1.7773   62.782   1.3545   62.479   1.4223 0.3029442 1.964069 
1 1 1   31    3   10 o   64.587   0.9371   41.818   1.2053   42.308   1.6357   41.237   1.7829   65.005   1.2581   64.168   1.3892 0.8364258 1.874264 
1 1 1   31    3   11 o  131.626   0.9629  173.508   2.5337  173.469   3.5287  173.550   3.6402  131.614   1.3406  131.639   1.3827 -0.2481079E-01 1.925832 
1 1 1   31    3   12 o  105.246   0.9966  110.826   2.0809  111.904   3.1554  109.996   2.7681  105.688   1.4928  104.804   1.3206 0.8839264 1.993112 
1 1 1   31    3   13 o   41.370   1.1014   17.094   0.9098   18.207   1.3336   16.125   1.2443   42.625   1.5643   40.115   1.5509 2.510571 2.202830 
1 1 1   31    3   14 o   60.794   0.8510   36.995   1.0344   37.526   1.4818   36.490   1.4448   61.219   1.2102   60.368   1.1966 0.8501968 1.701924 
1 1 1   31    3   15 o   53.034   0.8495   28.160   0.9008   29.142   1.2820   27.201   1.2659   53.948   1.1882   52.119   1.2145 1.829044 1.699040 
1 1 1   31    3   16 o  118.783   0.8063  141.130   1.9082  139.664   2.5826  142.893   2.8318  118.110   1.0933  119.455   1.1853 -1.345047 1.612520 
1 1 1   31    3   17 o   69.425   0.7583   48.227   1.0518   47.669   1.4506   48.847   1.5273   69.003   1.0511   69.847   1.0933 -0.8440552 1.516645 
1 1 1   31    3   18 o   53.495   0.8286   28.545   0.8816   27.631   1.1782   29.708   1.3290   52.530   1.1214   54.461   1.2201 -1.930977 1.657200 
1 1 1   31    3   19 o   28.881   1.2117   8.3683   0.6995   7.9971   0.9833   8.7486   0.9953   28.231   1.7416   29.531   1.6852 -1.299925 2.423442 
1 1 1   31    3   20 o   16.183   2.0297   2.7053   0.6379   3.1297   0.9032   2.2828   0.9011   17.623   2.5625   14.744   3.1484 2.879166 4.059395 
1 1 1   31    3   21 o   37.738   0.9323   14.264   0.7034   14.607   1.0097   13.941   0.9806   38.177   1.3223   37.298   1.3146 0.8790588 1.864576 
1 1 1   31    3   22 o   34.510   0.9829   11.937   0.6783   12.132   0.9705   11.751   0.9483   34.785   1.3951   34.236   1.3849 0.5495415 1.965740 
1 1 1   31    3   23 o   39.806   0.8494   15.859   0.6757   16.350   0.9806   15.414   0.9323   40.391   1.2139   39.220   1.1885 1.170921 1.698857 
1 1 1   31    3   24 o   19.044   1.5439   3.6498   0.5873   3.9102   0.8458   3.4073   0.8162   19.702   2.1464   18.386   2.2197 1.315252 3.087749 
1 1 1   31    3   25 o   34.136   0.9045   11.662   0.6168   12.419   0.8934   10.973   0.8527   35.192   1.2693   33.079   1.2889 2.113106 1.808962 
1 1 1   31    3   26 o   11.172   2.2683   1.2896   0.5379   1.5579   0.7763   1.0418   0.7461   12.148   3.1640   10.197   3.2510 1.951056 4.536549 
1 1 1   31    3   27 o   66.884   0.6541   44.882   0.8729   43.594   1.2677   46.042   1.2038   65.966   0.9608   67.802   0.8877 -1.835838 1.308159 
1 1 1   31    3   28 o   20.262   1.4348   4.1418   0.5813   4.0553   0.8134   4.2322   0.8312   20.046   2.0289   20.478   2.0294 -0.4325657 2.869634 
1 1 1   31    3   29 o   54.889   0.6816   30.199   0.7481   30.177   1.0467   30.221   1.0696   54.871   0.9538   54.908   0.9740 -0.3749847E-01 1.363219 
1 1 1   31    3   30 o   31.649   0.9275   10.053   0.5843   8.7695   0.8096   11.449   0.8441   29.536   1.3706   33.762   1.2501 -4.226271 1.855050 
1 1 1   31    3   31 o   32.646   0.8960   10.634   0.5750   10.318   0.7426   11.108   0.9089   32.057   1.1582   33.235   1.3674 -1.178059 1.791993 
1 1 1   31    3   32 o   58.112   0.6178   33.798   0.7155   33.213   0.9687   34.501   1.0615   57.565   0.8414   58.659   0.9048 -1.094719 1.235573 
1 1 1   31    3   33 o   16.616   1.4070   2.8161   0.4637   2.9304   0.6252   2.6763   0.6913   17.010   1.8377   16.221   2.1309 0.7891483 2.813901 
1 1 1   31    3   34 o   6.8619   1.9438   0.2557   0.4053   0.3019   0.5545   0.2027   0.5940   6.9305   2.7288   6.7933   2.7688 0.1371937 3.887508 
1 1 1   31    3   35 o   28.201   0.7571   7.9976   0.4260   7.9790   0.5825   8.0190   0.6247   28.172   1.0338   28.231   1.1064 -0.5969429E-01 1.514196 
1 1 1   31    3   36 o   43.311   0.5646   18.819   0.4890   19.229   0.6998   18.427   0.6836   43.773   0.7993   42.850   0.7976 0.9223442 1.129198 
1 1 1   31    3   37 o   44.230   0.5152   19.585   0.4551   18.834   0.6226   20.445   0.6668   43.325   0.7185   45.135   0.7387 -1.810371 1.030487 
1 1 1   31    3   38 o   24.761   0.7275   6.1671   0.3588   6.0444   0.4837   6.3171   0.5350   24.496   0.9873   25.026   1.0688 -0.5308571 1.455061 
1 1 1   31    3   39 o   21.914   0.7297   4.8363   0.3190   4.7221   0.4342   4.9703   0.4704   21.639   1.0032   22.189   1.0600 -0.5505009 1.459449 
1 1 1   31    3   40 o   31.233   0.5341   9.8241   0.3328   10.080   0.4589   9.5405   0.4835   31.669   0.7245   30.797   0.7850 0.8719501 1.068218 
1 1 1   31    3   41 o   22.205   0.6561   5.0179   0.2880   5.2833   0.3856   4.6832   0.4331   22.893   0.8422   21.517   1.0063 1.376272 1.312220 
1 1 1   31    3   42 o   22.382   0.6441   5.0550   0.2872   5.1745   0.4270   4.9562   0.3882   22.614   0.9441   22.150   0.8763 0.4641304 1.288128 
1 1 1   31    3   43 o   8.0203   1.5340   0.7069   0.2529   0.8166   0.3683   0.6092   0.3479   8.5848   2.1484   7.4557   2.1901 1.129014 3.067921 
1 1 1   31    3   44 o   8.4217   1.4581   0.7967   0.2457   0.6434   0.3569   0.9349   0.3388   7.6037   2.2134   9.2397   1.8987 -1.635970 2.916181 
1 1 1   31    3   45 o   20.667   0.5720   4.2924   0.2351   4.0302   0.3128   4.6324   0.3562   19.955   0.7838   21.378   0.8332 -1.422625 1.143923 
1 1 1   31    3   46 o   16.746   0.6256   2.8439   0.2091   2.6841   0.2843   3.0320   0.3085   16.240   0.8753   17.253   0.8940 -1.013863 1.251195 
1 1 1   31    3   47 o   5.8250   1.4243   0.3418   0.1988   0.2573   0.2530   0.4783   0.3215   5.1470   1.8827   6.5030   2.1376 -1.355961 2.848545 
1 1 1   31    3   48 o   19.629   0.4488   3.9012   0.1755   3.8584   0.2374   3.9527   0.2607   19.521   0.6080   19.737   0.6603 -0.2152271 0.8976293 
1 1 1   31    3   49 o   9.3506   0.8241   0.9330   0.1515   1.0971   0.2115   0.7602   0.2172   10.258   1.0311   8.4434   1.2859 1.814491 1.648270 
1 1 1   31    3   50 o   8.4434   0.8268   0.7580   0.1389   0.6613   0.1925   0.8631   0.2006   7.8571   1.2247   9.0297   1.1110 -1.172594 1.653536 
1 1 1   31    3   51 o   4.9254   1.1150   0.2784   0.1241   0.2611   0.1731   0.2967   0.1782   4.7918   1.5683   5.0590   1.5855 -0.2672267 2.230076 
1 1 1   31    3   52 o   7.4946   0.7457   0.6007   0.1114   0.5986   0.1512   0.6031   0.1646   7.5018   1.0076   7.4875   1.0994 0.1431322E-01 1.491317 
1 1 1   31    3   53 o   4.1748   1.0467   0.1729   0.1149   0.0719   0.1548   0.2967   0.1713   3.3885   1.4020   4.9610   1.5546 -1.572482 2.093438 
1 1 1   31    3   54 o   3.1580   0.9370   0.0532   0.1015   0.0023   0.1500   0.0961   0.1377   2.9469   1.3008   3.3692   1.3490 -0.4223077 1.873999 
1 1 1   31    3   55 f   2.7277   0.8174   0.0110   0.0826  -0.0798   0.1176   0.0992   0.1160   2.2459   1.0514   3.2095   1.2517 -0.9635396 1.634710 
1 1 1   31    3   56 o   4.1770   0.8706   0.2176   0.0814   0.1443   0.1207   0.2790   0.1103   3.5412   1.2998   4.8127   1.1585 -1.271479 1.741129 
1 1 1   31    3   57 o   3.9481   0.8490   0.1900   0.0728   0.1810   0.1108   0.1969   0.0966   3.8522   1.2552   4.0440   1.1434 -0.1917498 1.697913 
1 1 1   31    3   58 o   4.6542   0.6974   0.2500   0.0621   0.2463   0.0968   0.2527   0.0810   4.5670   1.0761   4.7413   0.8874 -0.1742678 1.394861 
1 1 1   31    3   59 o   6.7458   0.4338   0.4767   0.0585   0.4825   0.0811   0.4704   0.0843   6.7969   0.5967   6.6946   0.6298 0.1023068 0.8675431 
1 1 1   31    3   60 o   2.8218   0.7099   0.0495   0.0608   0.1633   0.0872  -0.0580   0.0847   3.7130   1.0983   1.9306   0.8997 1.782428 1.419724 
1 1 1   31    3   61 o   2.6379   0.7667   0.0294   0.0682   0.0998   0.1001  -0.0317   0.0932   3.1102   1.1756   2.1657   0.9844 0.9445200 1.533366 
1 1 1   31    3   62 o   3.4002   0.7703   0.1342   0.0611   0.0931   0.0894   0.1703   0.0838   3.0012   1.1158   3.7992   1.0623 -0.7980137 1.540676 
1 1 1   31    3   63 o   2.2704   0.6928   0.0078   0.0575   0.0279   0.0848  -0.0092   0.0781   2.4336   1.0240   2.1073   0.9333 0.3262765 1.385506 
1 1 1   31    3   64 o   2.4141   0.7065   0.0024   0.0595  -0.0637   0.0782   0.0934   0.0917   1.8129   0.8502   3.0152   1.1285 -1.202299 1.412905 
1 1 1   31    4    0 o   9.6171   3.8573   1.2563   1.6007   1.2563   1.6007   1.2563   1.6007   9.6171   5.4550   9.6171   5.4550 0.000000 0.000000 
1 1 1   31    4    1 o   28.973   1.6071   8.4283   0.9299   9.0317   1.3263   7.8448   1.3042   29.996   2.2108   27.950   2.3331 2.046371 3.214179 
1 1 1   31    4    2 o   32.184   1.4517   10.384   0.9341   10.710   1.3425   10.078   1.3005   32.674   2.0545   31.695   2.0515 0.9786491 2.903389 
1 1 1   31    4    3 o   16.388   2.8712   2.8565   0.9391   3.1864   1.2673   2.4547   1.3985   17.423   3.7444   15.353   4.3537 2.070203 5.742426 
1 1 1   31    4    4 o   55.969   0.9887   31.378   1.1056   31.477   1.5299   31.270   1.5994   56.064   1.3645   55.874   1.4312 0.1892662 1.977435 
1 1 1   31    4    5 o  119.186   1.0537  142.088   2.5037  144.927   3.7084  139.709   3.3941  120.272   1.5417  118.101   1.4370 2.170555 2.107494 
1 1 1   31    4    6 o   79.183   0.9378   62.783   1.4802   62.721   2.0123   62.856   2.1851   79.145   1.2713   79.221   1.3791 -0.7589722E-01 1.875654 
1 1 1   31    4    7 o   60.346   1.1752   36.477   1.4117   36.269   1.9031   36.732   2.1050   60.162   1.5816   60.531   1.7387 -0.3698082 2.350471 
1 1 1   31    4    8 o   45.287   1.1214   20.456   1.0120   19.488   1.3630   21.645   1.5109   44.101   1.5453   46.472   1.6256 -2.371490 2.242897 
1 1 1   31    4    9 f   50.016   1.0217   25.070   1.0214   25.312   1.4223   24.811   1.4676   50.268   1.4147   49.764   1.4745 0.5038261 2.043453 
1 1 1   31    4   10 o   52.437   0.9430   27.535   0.9888   26.676   1.3888   28.418   1.4080   51.607   1.3455   53.267   1.3217 -1.659542 1.886084 
1 1 1   31    4   11 o  106.792   0.8388  114.144   1.7909  112.105   2.4972  116.302   2.5700  105.812   1.1800  107.773   1.1923 -1.961029 1.677502 
1 1 1   31    4   12 o   54.037   0.8801   29.242   0.9502   29.203   1.3143   29.284   1.3754   54.002   1.2169   54.073   1.2718 -0.7139587E-01 1.760216 
1 1 1   31    4   13 o   94.726   0.7598   89.807   1.4391   88.655   2.0095   91.019   2.0621   94.103   1.0677   95.348   1.0813 -1.244720 1.519617 
1 1 1   31    4   14 o   25.778   1.4372   6.6811   0.7370   7.6026   1.0557   5.8054   1.0292   27.520   1.9181   24.037   2.1409 3.483023 2.874472 
1 1 1   31    4   15 o   42.407   0.9624   18.023   0.8157   17.228   1.1497   18.829   1.1576   41.464   1.3864   43.350   1.3352 -1.886650 1.924766 
1 1 1   31    4   16 o   40.966   0.9531   16.817   0.7808   16.544   1.1047   17.090   1.1038   40.632   1.3594   41.299   1.3363 -0.6661606 1.906274 
1 1 1   31    4   17 o   23.550   1.4677   5.5683   0.6909   5.7867   0.9949   5.3647   0.9603   23.996   2.0731   23.104   2.0782 0.8918381 2.935399 
1 1 1   31    4   18 o   54.214   0.7903   29.430   0.8567   30.187   1.2199   28.694   1.2034   54.902   1.1110   53.526   1.1242 1.375999 1.580541 
1 1 1   31    4   19 o   71.408   0.7565   51.056   1.0802   49.750   1.5167   52.400   1.5388   70.481   1.0759   72.336   1.0637 -1.854591 1.512940 
1 1 1   31    4   20 o  109.648   0.7363  120.415   1.6144  119.942   2.3000  120.874   2.2666  109.434   1.0509  109.862   1.0316 -0.4274521 1.472562 
1 1 1   31    4   21 o   31.676   1.0510   10.061   0.6649   10.837   0.9532   9.3255   0.9279   32.868   1.4500   30.485   1.5219 2.383347 2.102043 
1 1 1   31    4   22 o   44.590   0.7861   19.938   0.7003   19.507   1.0068   20.343   0.9748   44.120   1.1410   45.061   1.0817 -0.9407501 1.572245 
1 1 1   31    4   23 o   14.748   2.1080   2.2885   0.6065   2.5873   0.8213   1.9301   0.8995   15.996   2.5673   13.501   3.3442 2.495299 4.216050 
1 1 1   31    4   24 o   47.820   0.7381   22.837   0.7035   22.054   0.9504   23.787   1.0464   46.918   1.0128   48.722   1.0738 -1.803230 1.476110 
1 1 1   31    4   25 o   76.021   0.6573   57.842   0.9984   56.876   1.3771   58.913   1.4497   75.355   0.9137   76.688   0.9452 -1.333214 1.314649 
1 1 1   31    4   26 o   37.024   0.8248   13.741   0.6095   13.635   0.8336   13.863   0.8934   36.874   1.1303   37.174   1.2016 -0.3003540 1.649700 
1 1 1   31    4   27 o   37.697   0.7875   14.221   0.5930   13.601   0.8144   14.921   0.8652   36.825   1.1058   38.568   1.1216 -1.743622 1.575046 
1 1 1   31    4   28 o   32.473   0.8660   10.588   0.5624   10.454   0.7930   10.723   0.7978   32.266   1.2288   32.680   1.2206 -0.4138680 1.732040 
1 1 1   31    4   29 f   17.232   1.5147   3.0135   0.5196   2.6559   0.7282   3.3844   0.7416   16.177   2.2509   18.287   2.0276 -2.109818 3.029453 
1 1 1   31    4   30 o   39.647   0.7217   15.762   0.5720   15.549   0.7933   15.993   0.8253   39.370   1.0076   39.924   1.0336 -0.5542946 1.443463 
1 1 1   31    4   31 o   28.321   0.9250   8.0428   0.5227   7.7123   0.7102   8.4335   0.7721   27.691   1.2824   28.950   1.3334 -1.259014 1.850019 
1 1 1   31    4   32 o   12.381   1.8577   1.6466   0.4417   1.7308   0.5823   1.5325   0.6780   12.817   2.3601   11.945   2.8695 0.8716202 3.715354 
1 1 1   31    4   33 o   29.267   0.8123   8.6392   0.4728   8.8274   0.6400   8.4132   0.7015   29.629   1.0801   28.904   1.2134 0.7245026 1.624509 
1 1 1   31    4   34 o   19.995   1.0676   4.0079   0.4231   3.3180   0.5715   4.8447   0.6293   18.098   1.5789   21.892   1.4374 -3.794985 2.135186 
1 1 1   31    4   35 o   20.091   0.9479   4.0839   0.3799   4.4513   0.5401   3.7240   0.5344   20.995   1.2862   19.187   1.3927 1.807701 1.895767 
1 1 1   31    4   36 o   23.886   0.7557   5.7615   0.3600   5.9194   0.4949   5.5840   0.5246   24.242   1.0207   23.529   1.1147 0.7130547 1.511426 
1 1 1   31    4   37 f   20.637   0.9337   4.3080   0.3771   4.3591   0.5998   4.2746   0.4848   20.709   1.4482   20.564   1.1789 0.1457253 1.867403 
1 1 1   31    4   38 o   33.506   0.5495   11.278   0.3681   11.781   0.5279   10.801   0.5135   34.236   0.7710   32.777   0.7833 1.458717 1.099045 
1 1 1   31    4   39 o   16.305   0.9007   2.7015   0.2937   2.6728   0.4160   2.7299   0.4147   16.217   1.2825   16.393   1.2650 -0.1758614 1.801419 
1 1 1   31    4   40 o   7.8136   1.6957   0.6581   0.2888   0.6466   0.3865   0.6725   0.4345   7.7297   2.3177   7.8975   2.4759 -0.1677799 3.391441 
1 1 1   31    4   41 o   9.4165   1.4060   0.9629   0.2617   0.7285   0.3721   1.1922   0.3681   8.1272   2.2251   10.706   1.7192 -2.578640 2.811911 
1 1 1   31    4   42 o   25.816   0.5517   6.7270   0.2848   6.6835   0.4069   6.7687   0.3987   25.731   0.7907   25.901   0.7696 -0.1698799 1.103416 
1 1 1   31    4   43 o   6.1164   1.5070   0.3660   0.2302   0.4894   0.3304   0.2496   0.3210   6.7377   2.1651   5.4950   2.0969 1.242645 3.014057 
1 1 1   31    4   44 o   13.206   0.8441   1.7912   0.2222   2.0017   0.3203   1.5961   0.3084   13.966   1.1467   12.445   1.2391 1.521419 1.688233 
1 1 1   31    4   45 o   5.6815   1.4253   0.3239   0.2065   0.4039   0.2782   0.2258   0.3080   6.1031   1.9886   5.2598   2.0423 0.8432331 2.850579 
1 1 1   31    4   46 o   17.799   0.5468   3.2164   0.1940   3.1370   0.2628   3.3117   0.2878   17.568   0.7478   18.030   0.7981 -0.4624329 1.093695 
1 1 1   31    4   47 o   4.6229   1.3092   0.1530   0.1818   0.1222   0.2386   0.1957   0.2808   4.3439   1.7603   4.9020   1.9383 -0.5580730 2.618307 
1 1 1   31    4   48 f   4.0582   1.1674   0.0814   0.1557   0.2011   0.2168  -0.0464   0.2239   4.6075   1.7329   3.5088   1.5649 1.098669 2.334895 
1 1 1   31    4   49 o   3.7632   1.0531  -0.0012   0.1399  -0.2566   0.1958   0.2654   0.2001   2.6209   1.2624   4.9054   1.6858 -2.284499 2.106107 
1 1 1   31    4   50 o   11.749   0.5623   1.4295   0.1311   1.2058   0.1823   1.6686   0.1885   10.771   0.8464   12.727   0.7406 -1.955948 1.124687 
1 1 1   31    4   51 o   5.0598   1.1148   0.2999   0.1251   0.3443   0.1829   0.2608   0.1716   5.3718   1.5911   4.7478   1.5618 0.6239853 2.229542 
1 1 1   31    4   52 o   3.0011   0.9434  -0.0171   0.1131   0.0008   0.1674  -0.0322   0.1534   3.1332   1.3796   2.8691   1.2871 0.2641060 1.886773 
1 1 1   31    4   53 o   8.0286   0.5791   0.6789   0.0927   0.6355   0.1247   0.7323   0.1384   7.7521   0.8046   8.3051   0.8332 -0.5529747 1.158227 
1 1 1   31    4   54 o   2.8621   0.8662   0.0300   0.0879  -0.0007   0.1167   0.0701   0.1336   2.5967   1.1466   3.1275   1.2987 -0.5308166 1.732422 
1 1 1   31    4   55 o   2.6620   0.8307   0.0074   0.0866  -0.0219   0.1323   0.0293   0.1146   2.6101   1.1818   2.7139   1.1677 -0.1038103 1.661407 
1 1 1   31    4   56 o   3.0165   0.8646   0.0772   0.0810   0.0567   0.1276   0.0911   0.1049   2.9711   1.2534   3.0620   1.1914 -0.9096980E-01 1.729243 
1 1 1   31    4   57 o   4.2648   0.8269   0.2199   0.0720   0.2236   0.1112   0.2171   0.0946   4.2603   1.2342   4.2693   1.1008 -0.8964539E-02 1.653817 
1 1 1   31    4   58 o   3.6146   0.8161   0.1514   0.0653   0.1782   0.1045   0.1342   0.0836   3.8329   1.2159   3.3964   1.0890 0.4365122 1.632283 
1 1 1   31    4   59 o   2.5037   0.7550   0.0240   0.0668   0.0099   0.0960   0.0373   0.0931   2.4286   1.0572   2.5789   1.0783 -0.1503749 1.510095 
1 1 1   31    4   60 o   4.5353   0.6515   0.2318   0.0580   0.1778   0.0808   0.2894   0.0834   3.8970   1.0234   5.1736   0.8064 -1.276633 1.302918 
1 1 1   31    4   61 o   2.3009   0.6923   0.0181   0.0558   0.0203   0.0805   0.0161   0.0775   2.3323   0.9901   2.2695   0.9678 0.6280351E-01 1.384540 
1 1 1   31    4   62 o   1.9577   0.6229  -0.0261   0.0516   0.0036   0.0749  -0.0530   0.0713   2.1506   0.9349   1.7647   0.8235 0.3859359 1.245824 
1 1 1   31    4   63 o   2.1281   0.6333   0.0169   0.0459   0.0238   0.0662   0.0106   0.0636   2.1988   0.9137   2.0575   0.8772 0.1413453 1.266641 
1 1 1   31    4   64 o   2.6611   0.6138   0.0767   0.0379   0.0888   0.0524   0.0634   0.0549   2.8254   0.8551   2.4967   0.8809 0.3287864 1.227670 
1 1 1   31    5    0 o  114.146   0.9487  130.454   3.0620  130.454   3.0620  130.454   3.0620  114.146   1.3417  114.146   1.3417 0.000000 0.000000 
1 1 1   31    5    1 o   75.283   0.9504   56.767   1.4310   56.655   2.0227   56.879   2.0248   75.208   1.3447   75.357   1.3435 -0.1483154 1.900865 
1 1 1   31    5    2 o  121.244   0.9356  147.227   2.2652  147.356   3.2951  147.112   3.1192  121.289   1.3584  121.199   1.2868 0.9013367E-01 1.871112 
1 1 1   31    5    3 o   81.085   0.9200   65.835   1.4917   67.733   2.1250   63.992   2.0943   82.237   1.2920   79.932   1.3101 2.305092 1.840001 
1 1 1   31    5    4 o   32.097   1.5429   10.409   0.9826   10.939   1.3303   9.7718   1.4576   33.012   2.0148   31.181   2.3373 1.831247 3.085878 
1 1 1   31    5    5 o  108.127   0.9285  117.144   2.0025  116.556   2.9379  117.654   2.7367  107.867   1.3618  108.387   1.2624 -0.5203934 1.856958 
1 1 1   31    5    6 o   75.697   0.9632   57.534   1.4351   58.161   1.8757   56.648   2.2287   76.208   1.2306   75.186   1.4821 1.021835 1.926413 
1 1 1   31    5    7 o   92.349   0.8468   85.404   1.5633   85.350   2.2467   85.455   2.1765   92.318   1.2168   92.379   1.1780 -0.6106567E-01 1.693655 
1 1 1   31    5    8 o   30.018   1.4147   8.9946   0.8460   10.190   1.2460   7.9716   1.1524   31.862   1.9553   28.175   2.0451 3.686426 2.829402 
1 1 1   31    5    9 o   32.456   1.3103   10.572   0.8501   10.149   1.1982   11.002   1.2063   31.799   1.8840   33.113   1.8215 -1.313816 2.620517 
1 1 1   31    5   10 o   26.204   1.4367   6.9432   0.7451   5.7922   1.0534   8.0956   1.0540   24.006   2.1940   28.401   1.8556 -4.395077 2.873483 
1 1 1   31    5   11 o   16.323   2.2192   2.7712   0.7059   2.2245   1.0027   3.3085   0.9940   14.531   3.4889   18.115   2.7436 -3.584595 4.438453 
1 1 1   31    5   12 o   31.407   1.1578   9.8931   0.7272   9.7801   1.0246   10.008   1.0324   31.226   1.6406   31.588   1.6341 -0.3617210 2.315592 
1 1 1   31    5   13 o   65.271   0.7501   42.622   0.9788   41.242   1.3619   44.097   1.4076   64.178   1.0610   66.363   1.0605 -2.184540 1.500155 
1 1 1   31    5   14 o   60.066   0.7728   36.129   0.9284   35.969   1.3085   36.292   1.3175   59.932   1.0917   60.200   1.0942 -0.2684441 1.545693 
1 1 1   31    5   15 o   35.140   1.0291   12.384   0.7230   12.144   1.0281   12.619   1.0170   34.801   1.4770   35.478   1.4333 -0.6768074 2.058185 
1 1 1   31    5   16 o   44.459   0.9177   19.937   0.8086   20.944   1.0901   18.705   1.2058   45.723   1.1920   43.195   1.3957 2.527924 1.835469 
1 1 1   31    5   17 o   32.117   1.1200   10.290   0.7171   9.5872   0.9685   11.142   1.0670   30.912   1.5666   33.322   1.6010 -2.410034 2.239967 
1 1 1   31    5   18 o   15.681   2.2152   2.5780   0.6682   2.5598   0.9056   2.5996   0.9900   15.644   3.0014   15.717   3.2588 -0.7287121E-01 4.430371 
1 1 1   31    5   19 o   21.391   1.5554   4.6715   0.6553   5.0789   0.8800   4.1642   0.9819   22.469   1.9582   20.313   2.4170 2.155514 3.110726 
1 1 1   31    5   20 o   20.779   1.5426   4.4034   0.6329   4.8203   0.8582   3.9062   0.9372   21.886   1.9607   19.672   2.3821 2.213827 3.085257 
1 1 1   31    5   21 o   21.714   1.4385   4.6991   0.6214   4.1945   0.8317   5.3368   0.9350   20.407   2.0376   23.020   2.0310 -2.612131 2.876928 
1 1 1   31    5   22 o   65.225   0.7024   42.621   0.9162   42.735   1.2866   42.504   1.3050   65.314   0.9849   65.136   1.0017 0.1788788 1.404829 
1 1 1   31    5   23 o   54.533   0.6998   29.821   0.7626   30.863   1.0705   28.748   1.0865   55.503   0.9644   53.562   1.0142 1.940483 1.399530 
1 1 1   31    5   24 o   27.921   1.0567   7.8248   0.5885   7.7149   0.8005   7.9541   0.8680   27.712   1.4444   28.129   1.5428 -0.4173298 2.113439 
1 1 1   31    5   25 o   48.615   0.7051   23.685   0.6847   23.561   0.9435   23.823   0.9952   48.484   0.9730   48.747   1.0208 -0.2630005 1.410244 
1 1 1   31    5   26 o   28.660   0.9686   8.2817   0.5534   8.7420   0.7673   7.7828   0.7989   29.499   1.3005   27.820   1.4358 1.679258 1.937200 
1 1 1   31    5   27 o   25.660   1.0289   6.6290   0.5273   6.7028   0.7290   6.5479   0.7636   25.815   1.4121   25.506   1.4969 0.3091393 2.057840 
1 1 1   31    5   28 o   46.107   0.6599   21.310   0.6084   20.980   0.8513   21.654   0.8699   45.743   0.9305   46.471   0.9359 -0.7277374 1.319812 
1 1 1   31    5   29 o   6.8882   2.0150   0.1182   0.4616   0.3579   0.6373  -0.1463   0.6696   7.4797   2.9311   6.2967   2.7658 1.182996 4.030000 
1 1 1   31    5   30 o   59.452   0.5924   35.455   0.7041   34.733   1.0022   36.159   0.9895   58.851   0.8515   60.052   0.8239 -1.201351 1.184796 
1 1 1   31    5   31 f   32.007   0.8202   10.337   0.5228   9.9370   0.7672   10.684   0.7143   31.416   1.2210   32.597   1.0956 -1.181274 1.640478 
1 1 1   31    5   32 f   7.4421   2.0752   0.3500   0.4573   0.2661   0.6533   0.4307   0.6404   7.2180   2.9179   7.6662   2.9517 -0.4481564 4.150458 
1 1 1   31    5   33 o   35.383   0.6965   12.591   0.4908   12.551   0.7279   12.624   0.6645   35.322   1.0303   35.444   0.9375 -0.1216087 1.392984 
1 1 1   31    5   34 o   32.072   0.7421   10.357   0.4753   10.408   0.6922   10.311   0.6538   32.142   1.0768   32.003   1.0215 0.1383247 1.484218 
1 1 1   31    5   35 o   16.017   1.2298   2.6303   0.3911   3.0201   0.5573   2.2521   0.5489   17.214   1.6189   14.821   1.8518 2.392229 2.459677 
1 1 1   31    5   36 o   8.3209   1.8865   0.7228   0.3568   0.6360   0.5004   0.8125   0.5089   7.9272   2.6668   8.7147   2.6690 -0.7874885 3.773041 
1 1 1   31    5   37 o   24.354   0.7157   5.9867   0.3486   5.9916   0.4885   5.9815   0.4975   24.366   1.0024   24.341   1.0219 0.2500153E-01 1.431458 
1 1 1   31    5   38 o   5.3842   1.5328  -0.0219   0.2896   0.4372   0.4136  -0.4637   0.4057   6.7875   2.4147   3.9810   1.8886 2.806551 3.065517 
1 1 1   31    5   39 o   30.451   0.5440   9.3522   0.3308   9.0929   0.4772   9.5920   0.4589   30.036   0.7944   30.865   0.7433 -0.8283939 1.087933 
1 1 1   31    5   40 f   18.162   0.7725   3.3532   0.2805   3.3319   0.3906   3.3758   0.4031   18.107   1.0786   18.218   1.1063 -0.1114483 1.545072 
1 1 1   31    5   41 o   5.7593   1.5601   0.2695   0.2516   0.2383   0.3556   0.3007   0.3561   5.6213   2.1921   5.8974   2.2204 -0.2760673 3.120127 
1 1 1   31    5   42 o   14.588   0.8202   2.1785   0.2390   2.1522   0.3295   2.2077   0.3473   14.502   1.1360   14.673   1.1833 -0.1713848 1.640321 
1 1 1   31    5   43 o   7.9856   1.4144   0.7102   0.2268   0.8517   0.3305   0.5841   0.3120   8.7479   1.9400   7.2232   2.0588 1.524712 2.828830 
1 1 1   31    5   44 o   12.869   0.8286   1.7124   0.2132   1.6834   0.3039   1.7405   0.2991   12.754   1.1915   12.983   1.1518 -0.2290964 1.657169 
1 1 1   31    5   45 o   4.3828   1.2910   0.0848   0.1890   0.0305   0.2693   0.1376   0.2653   4.1732   1.7926   4.5924   1.8583 -0.4191976 2.581981 
1 1 1   31    5   46 o   10.459   0.8808   1.1491   0.1839   1.0667   0.2529   1.2416   0.2680   10.057   1.2573   10.860   1.2338 -0.8033676 1.761565 
1 1 1   31    5   47 o   6.4955   1.2951   0.4834   0.1748   0.3991   0.2294   0.6002   0.2700   5.8701   1.7909   7.1210   1.8712 -1.250852 2.590117 
1 1 1   31    5   48 o   3.5812   1.0913  -0.0051   0.1478  -0.1271   0.2082   0.1188   0.2099   3.0830   1.4265   4.0795   1.6519 -0.9964714 2.182602 
1 1 1   31    5   49 o   4.0351   1.1246   0.1368   0.1346   0.1715   0.1855   0.0983   0.1955   4.2138   1.5980   3.8565   1.5828 0.3573511 2.249179 
1 1 1   31    5   50 o   6.7601   0.9051   0.5144   0.1189   0.5509   0.1618   0.4714   0.1754   7.1408   1.1326   6.3794   1.4121 0.7614346 1.810166 
1 1 1   31    5   51 o   5.5394   0.9587   0.3582   0.1053   0.3383   0.1442   0.3810   0.1543   5.3786   1.3432   5.7002   1.3684 -0.3216033 1.917492 
1 1 1   31    5   52 o   7.0588   0.6438   0.5288   0.0904   0.4655   0.1209   0.6090   0.1360   6.5811   0.9184   7.5366   0.9026 -0.9554901 1.287640 
1 1 1   31    5   53 o   3.5528   0.9083   0.1355   0.0860   0.1956   0.1215   0.0753   0.1216   4.0227   1.3143   3.0830   1.2541 0.9397500 1.816630 
1 1 1   31    5   54 f   4.5250   0.8590   0.2538   0.0802   0.2885   0.1091   0.2130   0.1185   4.9158   1.1322   4.1341   1.2922 0.7817030 1.718018 
1 1 1   31    5   55 o   3.4898   0.9096   0.1389   0.0841   0.1232   0.1264   0.1513   0.1126   3.3958   1.3106   3.5838   1.2616 -0.1880276 1.819183 
1 1 1   31    5   56 o   2.8335   0.7972   0.0672   0.0658   0.0580   0.0831   0.0825   0.1076   2.6536   1.0529   3.0133   1.1973 -0.3596945 1.594409 
1 1 1   31    5   57 o   4.6473   0.7421   0.2576   0.0675   0.2100   0.1003   0.2972   0.0914   4.1672   1.1606   5.1274   0.9252 -0.9601736 1.484238 
1 1 1   31    5   58 o   3.4798   0.7787   0.1334   0.0615   0.1952   0.0960   0.0903   0.0801   4.0282   1.1401   2.9313   1.0609 1.096831 1.557395 
1 1 1   31    5   59 o   2.4763   0.7305   0.0239   0.0620   0.0712   0.0896  -0.0196   0.0860   2.8099   1.0994   2.1427   0.9623 0.6671164 1.461094 
1 1 1   31    5   60 o   2.6176   0.7033   0.0553   0.0536   0.0098   0.0752   0.1021   0.0763   2.1969   0.9455   3.0384   1.0413 -0.8414965 1.406550 
1 1 1   31    5   61 o   3.6261   0.6298   0.1496   0.0454   0.1405   0.0639   0.1588   0.0645   3.5083   0.9051   3.7439   0.8761 -0.2356069 1.259629 
1 1 1   31    5   62 o   2.2406   0.6344   0.0340   0.0436   0.0193   0.0626   0.0478   0.0608   2.1162   0.8843   2.3651   0.9099 -0.2489502 1.268847 
1 1 1   31    5   63 o   2.4273   0.6070   0.0532   0.0400   0.0088   0.0582   0.0930   0.0551   1.9690   0.8392   2.8856   0.8773 -0.9165781 1.214074 
1 1 1   31    6    0 o   45.815   1.0470   21.081   1.3537   21.081   1.3537   21.081   1.3537   45.815   1.4807   45.815   1.4807 0.000000 0.000000 
1 1 1   31    6    1 o  122.817   0.9130  151.234   2.2404  147.624   3.2166  154.635   3.1222  121.386   1.3249  124.247   1.2565 -2.861046 1.825975 
1 1 1   31    6    2 o   49.864   0.9777   24.852   0.9738   23.565   1.3376   26.304   1.4205   48.494   1.3791   51.234   1.3862 -2.740292 1.955417 
1 1 1   31    6    3 o   25.743   1.5839   6.6745   0.8132   7.2530   1.1510   6.0978   1.1491   26.865   2.1422   24.621   2.3336 2.243519 3.167744 
1 1 1   31    6    4 o   55.005   0.9214   30.180   1.0112   32.227   1.4951   28.455   1.3727   56.715   1.3181   53.295   1.2879 3.420040 1.842837 
1 1 1   31    6    5 o   37.386   1.1645   14.011   0.8698   14.197   1.2634   13.842   1.1992   37.621   1.6791   37.152   1.6139 0.4686546 2.328978 
1 1 1   31    6    6 o   38.587   1.2297   14.941   0.9451   14.953   1.2804   14.927   1.4010   38.610   1.6581   38.564   1.8165 0.4583740E-01 2.459480 
1 1 1   31    6    7 o  113.564   0.8554  129.159   1.9329  128.942   2.6038  129.425   2.8850  113.468   1.1474  113.661   1.2691 -0.1934433 1.710868 
1 1 1   31    6    8 o   52.327   1.1628   27.616   1.1626   27.984   1.4499   26.954   1.9458   52.843   1.3719   51.812   1.8778 1.031078 2.325521 
1 1 1   31    6    9 o   63.357   0.8456   40.311   1.0664   41.386   1.4512   39.049   1.5723   64.284   1.1288   62.431   1.2593 1.853043 1.691110 
1 1 1   31    6   10 o   72.710   0.7897   52.954   1.1482   53.926   1.6213   51.976   1.6264   73.381   1.1047   72.040   1.1288 1.341354 1.579457 
1 1 1   31    6   11 o   24.532   1.5280   6.0338   0.7437   5.9090   0.9863   6.1983   1.1322   24.247   2.0338   24.817   2.2810 -0.5701904 3.056040 
1 1 1   31    6   12 o   37.726   1.0651   14.354   0.7988   15.326   1.0972   13.259   1.1653   39.099   1.4031   36.353   1.6028 2.746357 2.130162 
1 1 1   31    6   13 o   21.874   1.6629   4.8494   0.7217   5.1087   0.9780   4.5394   1.0693   22.532   2.1703   21.216   2.5201 1.315609 3.325826 
1 1 1   31    6   14 o   35.283   1.0735   12.510   0.7540   12.720   1.0230   12.261   1.1157   35.613   1.4363   34.953   1.5959 0.6596680 2.147062 
1 1 1   31    6   15 o   37.521   0.9795   14.070   0.7333   13.443   0.9962   14.811   1.0832   36.613   1.3604   38.428   1.4094 -1.814556 1.958911 
1 1 1   31    6   16 o   47.987   0.8194   23.053   0.7860   22.318   1.0905   23.848   1.1338   47.192   1.1554   48.783   1.1621 -1.591049 1.638760 
1 1 1   31    6   17 o   44.408   0.8242   19.794   0.7303   20.256   1.0064   19.280   1.0615   44.960   1.1192   43.856   1.2102 1.104076 1.648392 
1 1 1   31    6   18 f   32.361   1.0137   10.481   0.6551   10.001   0.8963   11.031   0.9597   31.569   1.4196   33.153   1.4474 -1.583874 2.027365 
1 1 1   31    6   19 o   23.879   1.3327   5.7441   0.6358   5.4957   0.9050   5.9861   0.8935   23.365   1.9366   24.393   1.8314 -1.028675 2.665378 
1 1 1   31    6   20 o   36.071   0.9332   13.074   0.6719   12.203   0.9533   13.934   0.9472   34.871   1.3669   37.271   1.2707 -2.400043 1.866313 
1 1 1   31    6   21 o   22.094   1.3645   4.9192   0.6027   4.7408   0.8486   5.1008   0.8562   21.687   1.9564   22.500   1.9026 -0.8133049 2.729005 
1 1 1   31    6   22 o   15.489   1.9287   2.4911   0.5811   2.7545   0.8150   2.2187   0.8288   16.482   2.4724   14.497   2.9608 1.984399 3.857326 
1 1 1   31    6   23 o   28.956   1.0280   8.4267   0.5951   8.3319   0.8304   8.5267   0.8534   28.790   1.4421   29.122   1.4653 -0.3320675 2.055933 
1 1 1   31    6   24 o   22.012   1.2531   4.8984   0.5502   5.2448   0.7726   4.5419   0.7838   22.812   1.6934   21.212   1.8475 1.599373 2.506216 
1 1 1   31    6   25 o   18.655   1.4112   3.5219   0.5241   3.9787   0.7520   3.0905   0.7308   19.843   1.8948   17.468   2.0917 2.374495 2.822310 
1 1 1   31    6   26 o   38.831   0.7449   15.130   0.5785   15.142   0.8209   15.118   0.8153   38.846   1.0566   38.816   1.0502 0.2972794E-01 1.489727 
1 1 1   31    6   27 o   17.065   1.4195   2.9555   0.4837   2.7913   0.6880   3.1158   0.6801   16.588   2.0739   17.541   1.9386 -0.9534130 2.838912 
1 1 1   31    6   28 o   47.453   0.6302   22.586   0.5981   22.416   0.8431   22.758   0.8486   47.273   0.8917   47.632   0.8907 -0.3588333 1.260387 
1 1 1   31    6   29 o   41.118   0.6736   17.030   0.5521   15.946   0.7954   18.037   0.7670   39.844   0.9982   42.393   0.9046 -2.549431 1.347117 
1 1 1   31    6   30 o   7.6203   1.9932   0.4427   0.4156   0.1702   0.5792   0.7320   0.5968   6.6204   2.7220   8.6201   2.9123 -1.999742 3.986362 
1 1 1   31    6   31 o   26.100   0.8210   6.8634   0.4284   6.7876   0.6127   6.9359   0.5991   25.956   1.1804   26.244   1.1413 -0.2884712 1.641916 
1 1 1   31    6   32 o   23.587   0.8550   5.6110   0.4032   5.6919   0.5802   5.5355   0.5606   23.749   1.2215   23.425   1.1967 0.3242893 1.710037 
1 1 1   31    6   33 o   33.756   0.6735   11.510   0.4529   10.751   0.6552   12.205   0.6268   32.674   1.0026   34.837   0.8996 -2.162495 1.347008 
1 1 1   31    6   34 o   43.151   0.5952   18.760   0.5094   18.430   0.7678   19.019   0.6808   42.796   0.8971   43.506   0.7824 -0.7101402 1.190349 
1 1 1   31    6   35 o   35.963   0.5993   13.056   0.4277   13.378   0.5744   12.654   0.6408   36.479   0.7873   35.447   0.9038 1.031281 1.198622 
1 1 1   31    6   36 o   12.249   1.5502   1.6272   0.3603   1.4381   0.5629   1.7584   0.4689   11.440   2.5276   13.058   1.7955 -1.617631 3.100434 
1 1 1   31    6   37 o   19.864   0.9170   4.0313   0.3620   4.1177   0.4885   3.9260   0.5391   20.124   1.2136   19.604   1.3751 0.5198727 1.834037 
1 1 1   31    6   38 o   13.964   1.0818   1.9840   0.3000   2.3306   0.4527   1.7127   0.4006   15.044   1.5048   12.884   1.5547 2.159901 2.163692 
1 1 1   31    6   39 o   6.8793   1.5881   0.4619   0.2881   0.8018   0.3797   0.0001   0.4425   8.4998   2.2122   5.2589   2.2790 3.240938 3.176115 
1 1 1   31    6   40 o   7.1938   1.5405   0.5606   0.2427   0.4528   0.3336   0.6816   0.3536   6.5620   2.1775   7.8256   2.1798 -1.263541 3.081090 
1 1 1   31    6   41 o   4.4256   1.3585  -0.0176   0.2254   0.0591   0.3164  -0.0964   0.3210   4.6686   1.9717   4.1827   1.8693 0.4858780 2.717016 
1 1 1   31    6   42 o   28.504   0.4380   8.1897   0.2497   8.0947   0.3502   8.2879   0.3561   28.336   0.6180   28.671   0.6210 -0.3350773 0.8760868 
1 1 1   31    6   43 o   12.693   0.8293   1.6776   0.2084   1.5982   0.3132   1.7406   0.2792   12.387   1.2641   13.000   1.0737 -0.6123953 1.658572 
1 1 1   31    6   44 o   11.470   0.8783   1.3613   0.1994   1.5012   0.3097   1.2621   0.2607   11.944   1.2964   10.997   1.1853 0.9472227 1.756557 
1 1 1   31    6   45 o   8.2851   1.1025   0.7642   0.1759   0.7665   0.2520   0.7621   0.2457   8.2886   1.5771   8.2817   1.5411 0.6858826E-02 2.205049 
1 1 1   31    6   46 o   12.134   0.7216   1.5450   0.1738   1.6167   0.2353   1.4590   0.2576   12.483   0.9426   11.786   1.0929 0.6975517 1.443251 
1 1 1   31    6   47 o   5.6628   1.2512   0.3796   0.1564   0.3982   0.2009   0.3509   0.2492   5.8308   1.6492   5.4949   1.8820 0.3359165 2.502367 
1 1 1   31    6   48 o   6.5979   1.0593   0.5045   0.1366   0.4757   0.1890   0.5360   0.1977   6.3949   1.5018   6.8010   1.4943 -0.4060392 2.118541 
1 1 1   31    6   49 o   5.7853   1.0366   0.3992   0.1214   0.4605   0.1646   0.3261   0.1797   6.3401   1.3392   5.2304   1.5827 1.109694 2.073300 
1 1 1   31    6   50 o   9.8153   0.5386   1.0023   0.1053   0.9819   0.1422   1.0271   0.1568   9.7205   0.7313   9.9101   0.7909 -0.1895809 1.077188 
1 1 1   31    6   51 o   4.4021   0.9661   0.2359   0.0956   0.2707   0.1234   0.1837   0.1512   4.7796   1.2690   4.0246   1.4570 0.7550454 1.932185 
1 1 1   31    6   52 o   2.7182   0.8324   0.0037   0.0849  -0.0527   0.1136   0.0751   0.1278   2.3166   1.0646   3.1197   1.2800 -0.8031640 1.664867 
1 1 1   31    6   53 o   7.4280   0.4961   0.5696   0.0725   0.4513   0.0947   0.7368   0.1126   6.5060   0.7280   8.3501   0.6741 -1.844057 0.9921733 
1 1 1   31    6   54 o   3.3995   0.8467   0.1273   0.0748   0.0692   0.1062   0.1845   0.1053   2.9065   1.1758   3.8924   1.2187 -0.9858441 1.693466 
1 1 1   31    6   55 o   2.7754   0.8166   0.0360   0.0740  -0.0054   0.0938   0.1043   0.1203   2.3147   1.0242   3.2362   1.2721 -0.9214904 1.633169 
1 1 1   31    6   56 o   2.3721   0.7300  -0.0128   0.0649   0.0633   0.1044  -0.0608   0.0829   2.8520   1.1611   1.8923   0.8850 0.9597623 1.459947 
1 1 1   31    6   57 o   3.4340   0.7551   0.1349   0.0558   0.1274   0.0700   0.1479   0.0924   3.3271   0.9841   3.5409   1.1455 -0.2137864 1.510115 
1 1 1   31    6   58 o   2.4645   0.7138   0.0347   0.0559   0.0650   0.0858   0.0125   0.0736   2.7316   1.0742   2.1975   0.9402 0.5341315 1.427559 
1 1 1   31    6   59 o   3.0851   0.6836   0.0964   0.0538   0.0156   0.0758   0.1783   0.0764   2.2464   0.9576   3.9238   0.9759 -1.677426 1.367208 
1 1 1   31    6   60 o   2.0018   0.6252  -0.0235   0.0515  -0.0756   0.0726   0.0296   0.0732   1.6776   0.7972   2.3261   0.9634 -0.6484689 1.250428 
1 1 1   31    6   61 o   1.8694   0.5965  -0.0224   0.0473  -0.0215   0.0667  -0.0234   0.0671   1.8724   0.8438   1.8663   0.8434 0.6075740E-02 1.192997 
1 1 1   31    6   62 o   2.7758   0.6138   0.0842   0.0385   0.0635   0.0541   0.1055   0.0549   2.4929   0.8748   3.0586   0.8612 -0.5657263 1.227591 
1 1 1   31    7    0 o   6.6207   3.0058   0.1380   1.2355   0.1380   1.2355   0.1380   1.2355   6.6207   4.2508   6.6207   4.2508 0.000000 0.000000 
1 1 1   31    7    1 o   63.025   0.9360   39.806   1.1799   39.448   1.6643   40.167   1.6729   62.741   1.3263   63.310   1.3212 -0.5693855 1.872091 
1 1 1   31    7    2 o   40.381   1.2112   16.334   0.9754   16.755   1.4424   15.980   1.3241   40.854   1.7653   39.908   1.6589 0.9464569 2.422473 
1 1 1   31    7    3 o   48.223   0.9421   23.306   0.9082   23.329   1.2664   23.282   1.3032   48.249   1.3123   48.197   1.3519 0.5188751E-01 1.884130 
1 1 1   31    7    4 o  107.398   0.7909  115.537   1.6984  116.406   2.3848  114.643   2.4195  107.809   1.1060  106.986   1.1307 0.8233566 1.581723 
1 1 1   31    7    5 o   58.261   0.8970   33.906   1.0386   33.114   1.3854   34.923   1.5692   57.492   1.2049   59.030   1.3291 -1.537727 1.793978 
1 1 1   31    7    6 o   54.143   0.8706   29.370   0.9427   29.609   1.3406   29.136   1.3258   54.361   1.2330   53.925   1.2293 0.4359207 1.741120 
1 1 1   31    7    7 o   51.250   0.8778   26.295   0.8993   25.523   1.2486   27.127   1.2962   50.469   1.2370   52.030   1.2457 -1.560635 1.755518 
1 1 1   31    7    8 o   38.071   1.0590   14.528   0.8061   14.004   1.1240   15.083   1.1566   37.364   1.5041   38.778   1.4913 -1.413696 2.118065 
1 1 1   31    7    9 o   45.569   0.9881   20.817   0.9001   19.951   1.2622   21.712   1.2841   44.604   1.4149   46.534   1.3798 -1.930016 1.976261 
1 1 1   31    7   10 o   35.458   1.1007   12.616   0.7804   12.512   1.0932   12.723   1.1146   35.311   1.5480   35.606   1.5651 -0.2952271 2.201327 
1 1 1   31    7   11 o   40.072   0.9852   16.099   0.7894   15.809   1.1010   16.405   1.1324   39.703   1.3865   40.442   1.4000 -0.7392197 1.970390 
1 1 1   31    7   12 o   13.313   2.4905   1.8697   0.6835   2.3089   0.9664   1.4301   0.9668   14.778   3.3468   11.849   3.6890 2.929111 4.980920 
1 1 1   31    7   13 o   16.015   2.2146   2.6817   0.6827   2.5198   0.9312   2.8698   1.0039   15.485   3.1164   16.544   3.1473 -1.059362 4.429164 
1 1 1   31    7   14 o   46.025   0.8621   21.257   0.7928   21.988   1.1103   20.498   1.1323   46.835   1.1853   45.215   1.2522 1.620373 1.724197 
1 1 1   31    7   15 o   25.217   1.3198   6.4172   0.6634   6.7211   0.9161   6.0821   0.9620   25.854   1.7716   24.580   1.9568 1.274536 2.639679 
1 1 1   31    7   16 o   33.469   1.0375   11.222   0.6935   10.426   0.9585   12.096   1.0045   32.225   1.4873   34.713   1.4468 -2.488167 2.074914 
1 1 1   31    7   17 o   41.973   0.8709   17.668   0.7310   17.625   1.0238   17.712   1.0439   41.923   1.2211   42.023   1.2421 -0.1009064 1.741795 
1 1 1   31    7   18 o   45.033   0.8265   20.344   0.7441   19.801   1.0552   20.880   1.0495   44.434   1.1873   45.633   1.1500 -1.198578 1.652926 
1 1 1   31    7   19 o   45.834   0.7948   21.053   0.7282   20.613   1.0116   21.527   1.0492   45.339   1.1156   46.330   1.1323 -0.9914169 1.589531 
1 1 1   31    7   20 o   21.985   1.3511   4.8676   0.5928   4.7480   0.8076   5.0072   0.8728   21.698   1.8610   22.272   1.9593 -0.5743618 2.702258 
1 1 1   31    7   21 o   32.711   0.9483   10.749   0.6203   10.603   0.8683   10.900   0.8865   32.486   1.3364   32.936   1.3457 -0.4506683 1.896564 
1 1 1   31    7   22 o   44.414   0.7482   19.773   0.6642   19.363   0.9204   20.220   0.9595   43.935   1.0475   44.893   1.0686 -0.9587364 1.496354 
1 1 1   31    7   23 o   7.3464   2.1350   0.1949   0.5047   0.2507   0.7193   0.1408   0.7084   7.5129   3.0518   7.1799   2.9864 0.3330569 4.269944 
1 1 1   31    7   24 o   30.505   0.9172   9.3677   0.5572   9.2108   0.8232   9.5004   0.7570   30.261   1.3602   30.749   1.2309 -0.4881344 1.834478 
1 1 1   31    7   25 f   52.015   0.6192   27.114   0.6439   27.559   0.9261   26.698   0.8958   52.426   0.8833   51.603   0.8679 0.8230438 1.238324 
1 1 1   31    7   26 f   43.498   0.6504   18.975   0.5657   19.280   0.8132   18.689   0.7874   43.835   0.9275   43.161   0.9122 0.6746368 1.300897 
1 1 1   31    7   27 o   20.121   1.1170   4.0941   0.4495   4.0988   0.6353   4.0894   0.6361   20.133   1.5778   20.109   1.5816 0.2368164E-01 2.234067 
1 1 1   31    7   28 o   34.543   0.6886   11.988   0.4757   12.096   0.6731   11.880   0.6724   34.699   0.9699   34.387   0.9778 0.3121185 1.377196 
1 1 1   31    7   29 o   27.493   0.7685   7.6066   0.4225   7.6133   0.6007   7.6000   0.5945   27.505   1.0919   27.482   1.0816 0.2240181E-01 1.536950 
1 1 1   31    7   30 f   23.666   0.8424   5.6601   0.3958   4.8210   0.5532   6.5407   0.5667   21.852   1.2657   25.480   1.1120 -3.628504 1.684792 
1 1 1   31    7   31 o   13.966   1.3519   2.0499   0.3569   2.6270   0.5099   1.4951   0.4999   16.070   1.5863   11.861   2.1895 4.209325 2.703762 
1 1 1   31    7   32 o   27.428   0.6832   7.5757   0.3747   7.6849   0.5327   7.4687   0.5272   27.624   0.9642   27.232   0.9680 0.3921909 1.366324 
1 1 1   31    7   33 o   38.841   0.5495   15.162   0.4260   15.160   0.5842   15.166   0.6225   38.843   0.7521   38.839   0.8014 0.4505157E-02 1.099004 
1 1 1   31    7   34 o   34.180   0.6293   11.762   0.4296   11.650   0.5908   11.888   0.6258   34.014   0.8685   34.346   0.9110 -0.3329430 1.258633 
1 1 1   31    7   35 o   14.078   1.3295   2.0399   0.3644   2.1295   0.5916   1.9851   0.4625   14.270   2.0730   13.886   1.6653 0.3840237 2.659060 
1 1 1   31    7   36 o   21.382   0.7836   4.6220   0.3340   4.8764   0.4974   4.4131   0.4507   21.908   1.1352   20.856   1.0805 1.051359 1.567259 
1 1 1   31    7   37 o   22.759   0.7165   5.1909   0.3213   4.9108   0.4153   5.6086   0.5072   22.025   0.9427   23.494   1.0793 -1.468405 1.433082 
1 1 1   31    7   38 o   6.2061   1.6525   0.3249   0.2882   0.4767   0.3834   0.1278   0.4369   6.8040   2.3341   5.6082   2.3398 1.195801 3.304943 
1 1 1   31    7   39 o   7.5379   1.6087   0.6267   0.2622   0.5601   0.3548   0.7069   0.3892   7.1436   2.2371   7.9322   2.3125 -0.7885532 3.217464 
1 1 1   31    7   40 o   21.155   0.5635   4.5421   0.2375   4.6709   0.3248   4.3941   0.3482   21.492   0.7557   20.819   0.8362 0.6726151 1.127089 
1 1 1   31    7   41 o   10.886   0.9552   1.2345   0.2077   1.3066   0.2950   1.1637   0.2925   11.212   1.3155   10.559   1.3852 0.6524515 1.910305 
1 1 1   31    7   42 o   15.160   0.6626   2.3547   0.2009   2.3126   0.2840   2.3970   0.2842   15.021   0.9453   15.299   0.9288 -0.2782383 1.325287 
1 1 1   31    7   43 o   4.4820   1.2770   0.1365   0.1762   0.1447   0.2474   0.1281   0.2509   4.5122   1.8072   4.4517   1.8048 0.6044531E-01 2.554067 
1 1 1   31    7   44 o   15.095   0.5952   2.3441   0.1785   2.0144   0.2501   2.6863   0.2548   13.986   0.8940   16.204   0.7861 -2.218396 1.190451 
1 1 1   31    7   45 o   4.9736   1.2511   0.2644   0.1574   0.2990   0.2171   0.2260   0.2286   5.1797   1.7564   4.7674   1.7821 0.4122696 2.502158 
1 1 1   31    7   46 o   6.4516   1.1538   0.5038   0.1574   0.6832   0.2147   0.2949   0.2316   7.7807   1.4332   5.1225   1.8085 2.658134 2.307549 
1 1 1   31    7   47 o   6.2390   1.1571   0.4788   0.1480   0.5525   0.1923   0.3716   0.2319   6.9353   1.4350   5.5426   1.8155 1.392739 2.314123 
1 1 1   31    7   48 o   4.2286   1.1038   0.1879   0.1232   0.1894   0.1748   0.1863   0.1737   4.2406   1.5639   4.2166   1.5582 0.2392101E-01 2.207661 
1 1 1   31    7   49 o   11.809   0.4626   1.4295   0.1086   1.3554   0.1443   1.5264   0.1649   11.472   0.6287   12.146   0.6788 -0.6733389 0.9252448 
1 1 1   31    7   50 o   10.771   0.4906   1.2115   0.1057   1.1906   0.1486   1.2330   0.1503   10.675   0.6962   10.867   0.6915 -0.1915712 0.9812514 
1 1 1   31    7   51 o   8.0223   0.4830   0.6454   0.0753   0.5457   0.0941   0.8242   0.1259   7.2161   0.6517   8.8286   0.7130 -1.612532 0.9659449 
1 1 1   31    7   52 o   2.9167   0.8340   0.0589   0.0791   0.1208   0.1103  -0.0066   0.1135   3.3237   1.2388   2.5096   1.1168 0.8140962 1.667920 
1 1 1   31    7   53 o   2.9662   0.8216   0.0792   0.0717   0.0502   0.1003   0.1095   0.1024   2.7311   1.1291   3.2013   1.1938 -0.4702420 1.643131 
1 1 1   31    7   54 o   1.9928   0.6618  -0.0759   0.0676  -0.0734   0.0969  -0.0783   0.0945   2.0172   0.9461   1.9683   0.9256 0.4892552E-01 1.323566 
1 1 1   31    7   55 o   2.7158   0.7602   0.0622   0.0614   0.0688   0.0846   0.0549   0.0892   2.7558   1.0705   2.6758   1.0796 0.8006835E-01 1.520371 
1 1 1   31    7   56 o   2.2822   0.7051  -0.0067   0.0635  -0.0670   0.0954   0.0415   0.0852   2.0257   0.9480   2.5387   1.0440 -0.5130060 1.410209 
1 1 1   31    7   57 o   3.5812   0.6567   0.1440   0.0466   0.1307   0.0599   0.1647   0.0744   3.3931   0.8762   3.7693   0.9784 -0.3762634 1.313331 
1 1 1   31    7   58 o   3.0603   0.6787   0.1026   0.0517   0.0305   0.0774   0.1608   0.0695   2.3771   0.9878   3.7436   0.9310 -1.366423 1.357386 
1 1 1   31    7   59 o   3.2157   0.6873   0.1173   0.0485   0.0946   0.0675   0.1416   0.0697   2.9289   0.9792   3.5026   0.9646 -0.5736752 1.374516 
1 1 1   31    7   60 o   2.6512   0.6723   0.0713   0.0455   0.0604   0.0642   0.0822   0.0645   2.5287   0.9446   2.7736   0.9567 -0.2448881 1.344507 
1 1 1   31    7   61 o   2.3900   0.6317   0.0512   0.0412   0.0686   0.0587   0.0343   0.0578   2.5830   0.9105   2.1971   0.8758 0.3859656 1.263342 
1 1 1   31    8    0 o   66.275   0.7974   44.005   1.4937   44.005   1.4937   44.005   1.4937   66.275   1.1276   66.275   1.1276 0.000000 0.000000 
1 1 1   31    8    1 o   52.336   0.8936   27.460   0.9352   27.262   1.3301   27.654   1.3152   52.148   1.2753   52.524   1.2520 -0.3764839 1.787158 
1 1 1   31    8    2 f   89.850   0.8362   80.912   1.4997   80.762   2.1909   81.044   2.0571   89.765   1.2203   89.934   1.1437 -0.1688614 1.672489 
1 1 1   31    8    3 o   18.549   2.1010   3.5510   0.7589   3.2947   1.0953   3.7878   1.0525   17.746   3.2033   19.351   2.7196 -1.605333 4.202043 
1 1 1   31    8    4 o   75.179   0.7692   56.626   1.1565   56.451   1.6465   56.796   1.6247   75.063   1.0968   75.294   1.0789 -0.2308960 1.538476 
1 1 1   31    8    5 o   46.526   0.8950   21.734   0.8300   21.287   1.2179   22.121   1.1343   46.074   1.3217   46.979   1.2072 -0.9049110 1.790053 
1 1 1   31    8    6 o   10.691   2.6875   0.9872   0.7141   0.8279   0.9253   1.2217   1.1227   9.9085   3.6032   11.474   3.9885 -1.565025 5.375074 
1 1 1   31    8    7 o   39.274   0.9366   15.448   0.7351   14.930   1.0157   16.018   1.0652   38.585   1.3162   39.964   1.3328 -1.378956 1.873142 
1 1 1   31    8    8 o   18.487   1.7908   3.4406   0.6577   2.9248   0.9018   4.0269   0.9615   17.002   2.6519   19.971   2.4072 -2.968166 3.581532 
1 1 1   31    8    9 o   41.729   0.9314   17.528   0.7709   18.003   1.0338   16.934   1.1569   42.376   1.2198   41.082   1.4080 1.293858 1.862898 
1 1 1   31    8   10 o   32.431   1.0509   10.548   0.6806   10.395   0.9334   10.723   0.9945   32.182   1.4501   32.680   1.5215 -0.4980011 2.101888 
1 1 1   31    8   11 o   55.191   0.7351   30.506   0.8110   30.147   1.1257   30.893   1.1692   54.855   1.0261   55.527   1.0528 -0.6721878 1.470160 
1 1 1   31    8   12 o   36.593   0.9357   13.422   0.6832   13.275   0.9320   13.593   1.0043   36.381   1.2809   36.806   1.3643 -0.4250565 1.871411 
1 1 1   31    8   13 o   38.089   0.9207   14.553   0.7011   14.000   0.9855   15.120   0.9977   37.355   1.3191   38.823   1.2849 -1.468662 1.841477 
1 1 1   31    8   14 o   32.384   1.0089   10.531   0.6534   10.539   0.9199   10.522   0.9284   32.398   1.4197   32.370   1.4340 0.2851868E-01 2.017851 
1 1 1   31    8   15 o   40.705   0.8595   16.608   0.6994   16.181   0.9704   17.070   1.0088   40.162   1.2082   41.249   1.2229 -1.087055 1.719033 
1 1 1   31    8   16 o   20.188   1.4949   4.1420   0.5972   4.8571   0.8481   3.4389   0.8410   21.944   1.9325   18.433   2.2813 3.510744 2.989853 
1 1 1   31    8   17 o   82.930   0.6687   68.906   1.1089   68.043   1.5469   69.817   1.5904   82.397   0.9387   83.462   0.9528 -1.064720 1.337481 
1 1 1   31    8   18 o   38.793   0.8322   15.104   0.6456   15.303   0.9170   14.908   0.9092   39.048   1.1742   38.539   1.1796 0.5088692 1.664394 
1 1 1   31    8   19 o   51.328   0.6900   26.425   0.7081   26.769   0.9921   26.067   1.0111   51.671   0.9600   50.985   0.9915 0.6861916 1.380098 
1 1 1   31    8   20 o   54.001   0.6659   29.221   0.7190   28.465   1.0027   30.021   1.0315   53.282   0.9409   54.720   0.9425 -1.437408 1.331795 
1 1 1   31    8   21 o   40.784   0.7482   16.663   0.6098   16.033   0.8407   17.361   0.8858   39.973   1.0515   41.594   1.0648 -1.621132 1.496460 
1 1 1   31    8   22 o   22.366   1.1370   5.0259   0.5070   4.8167   0.6853   5.2789   0.7536   21.859   1.5676   22.874   1.6474 -1.015018 2.274030 
1 1 1   31    8   23 o   25.921   1.0023   6.8039   0.5168   7.3328   0.7153   6.2261   0.7476   26.993   1.3249   24.850   1.5043 2.143095 2.004583 
1 1 1   31    8   24 o   20.272   1.1891   4.1855   0.4787   4.5126   0.6575   3.8165   0.6983   21.137   1.5553   19.406   1.7991 1.731178 2.378166 
1 1 1   31    8   25 o   29.861   0.8083   8.9657   0.4823   8.8593   0.6666   9.0826   0.6988   29.678   1.1230   30.043   1.1630 -0.3652382 1.616698 
1 1 1   31    8   26 o   25.453   0.8845   6.5205   0.4493   6.3980   0.6135   6.6621   0.6598   25.201   1.2173   25.705   1.2835 -0.5042686 1.768912 
1 1 1   31    8   27 o   20.043   1.0557   4.0663   0.4229   4.0858   0.5879   4.0454   0.6087   20.097   1.4627   19.988   1.5226 0.1092434 2.111378 
1 1 1   31    8   28 o   24.868   0.8600   6.2208   0.4270   5.7933   0.5867   6.7023   0.6227   23.961   1.2243   25.775   1.2080 -1.814379 1.719957 
1 1 1   31    8   29 o   10.026   1.8690   1.0886   0.3804   1.0017   0.5290   1.1818   0.5475   9.6228   2.6612   10.429   2.6249 -0.8061609 3.737923 
1 1 1   31    8   30 o   29.805   0.6961   8.9474   0.4149   8.7049   0.5833   9.1957   0.5903   29.395   0.9922   30.215   0.9767 -0.8207626 1.392284 
1 1 1   31    8   31 o   14.605   1.1995   2.1988   0.3478   2.4025   0.4807   1.9750   0.5039   15.345   1.5663   13.865   1.8170 1.479676 2.398941 
1 1 1   31    8   32 o   16.421   1.0374   2.7536   0.3401   2.8924   0.4766   2.6096   0.4855   16.854   1.4139   15.988   1.5184 0.8668604 2.074767 
1 1 1   31    8   33 o   6.5121   1.7685   0.3303   0.3239   0.3843   0.4585   0.2766   0.4578   6.7200   2.5216   6.3042   2.4803 0.4157934 3.537019 
1 1 1   31    8   34 o   14.165   1.0949   2.0660   0.3091   2.2795   0.4403   1.8586   0.4340   14.905   1.4771   13.425   1.6165 1.479711 2.189754 
1 1 1   31    8   35 f   24.378   0.6457   6.0073   0.3146   5.7107   0.4406   6.3156   0.4493   23.760   0.9273   24.996   0.8988 -1.235437 1.291359 
1 1 1   31    8   36 o   7.5228   1.6672   0.6040   0.2842   0.7805   0.4122   0.4442   0.3923   8.3647   2.3612   6.6809   2.3543 1.683787 3.334321 
1 1 1   31    8   37 o   18.880   0.7472   3.6385   0.2814   3.3908   0.4014   3.8779   0.3947   18.232   1.1010   19.528   1.0105 -1.295952 1.494405 
1 1 1   31    8   38 o   21.223   0.6278   4.5888   0.2644   4.4100   0.3949   4.7342   0.3560   20.825   0.9480   21.621   0.8233 -0.7960396 1.255600 
1 1 1   31    8   39 o   21.857   0.5986   4.8685   0.2601   5.0619   0.3534   4.6402   0.3840   22.353   0.7906   21.361   0.8989 0.9918461 1.197149 
1 1 1   31    8   40 o   10.571   1.0395   1.1825   0.2184   1.3212   0.3079   1.0421   0.3099   11.233   1.3703   9.9092   1.5636 1.323785 2.079054 
1 1 1   31    8   41 o   13.750   0.7504   1.9474   0.2053   2.0265   0.3083   1.8844   0.2753   13.982   1.1026   13.518   1.0181 0.4639378 1.500722 
1 1 1   31    8   42 o   12.701   0.7031   1.6690   0.1784   1.7099   0.2488   1.6257   0.2560   12.873   0.9664   12.529   1.0216 0.3436460 1.406270 
1 1 1   31    8   43 o   10.816   0.7728   1.2255   0.1671   1.2101   0.2378   1.2406   0.2349   10.742   1.1071   10.889   1.0784 -0.1474037 1.545530 
1 1 1   31    8   44 o   4.8003   1.2368   0.2221   0.1685   0.0169   0.2595   0.3718   0.2216   3.9567   1.7300   5.6439   1.7680 -1.687243 2.473595 
1 1 1   31    8   45 o   12.128   0.6161   1.5270   0.1493   1.4404   0.2064   1.6220   0.2162   11.765   0.8773   12.491   0.8653 -0.7265358 1.232177 
1 1 1   31    8   46 o   6.7707   1.0126   0.5386   0.1374   0.7605   0.1936   0.3132   0.1951   8.3939   1.1533   5.1476   1.6646 3.246238 2.025122 
1 1 1   31    8   47 o   6.7523   1.1630   0.5124   0.1469   0.4309   0.1760   0.6991   0.2666   6.0364   1.4699   7.4681   1.8026 -1.431714 2.325907 
1 1 1   31    8   48 o   2.8143   0.9077  -0.0584   0.1137  -0.0307   0.1558  -0.0901   0.1664   2.8785   1.2939   2.7502   1.2735 0.1282952 1.815459 
1 1 1   31    8   49 o   4.3130   0.9678   0.2191   0.0954   0.1617   0.1293   0.2876   0.1413   3.7861   1.3497   4.8398   1.3875 -1.053659 1.935668 
1 1 1   31    8   50 o   6.9669   0.5989   0.5095   0.0820   0.4088   0.1063   0.6577   0.1290   6.1299   0.8671   7.8039   0.8263 -1.674007 1.197752 
1 1 1   31    8   51 o   7.4633   0.4835   0.5647   0.0705   0.4785   0.0886   0.7126   0.1161   6.7380   0.6577   8.1886   0.7090 -1.450612 0.9670948 
1 1 1   31    8   52 f   2.6269   0.7849   0.0215   0.0747   0.0834   0.1023  -0.0492   0.1093   2.9881   1.1736   2.2658   1.0426 0.7222140 1.569895 
1 1 1   31    8   53 o   2.5045   0.7585   0.0148   0.0687  -0.0221   0.0938   0.0576   0.1010   2.2217   1.0010   2.7873   1.1397 -0.5656126 1.516919 
1 1 1   31    8   54 o   2.5621   0.7420   0.0312   0.0611  -0.0072   0.0789   0.0884   0.0964   2.1302   0.9415   2.9941   1.1470 -0.8638389 1.483937 
1 1 1   31    8   55 o   2.2076   0.6724  -0.0108   0.0558  -0.0616   0.0741   0.0560   0.0850   1.7635   0.8271   2.6517   1.0604 -0.8882346 1.344836 
1 1 1   31    8   56 o   2.4222   0.7000   0.0369   0.0535   0.0274   0.0718   0.0486   0.0803   2.2929   0.9520   2.5514   1.0266 -0.2584739 1.400022 
1 1 1   31    8   57 o   3.5103   0.7101   0.1433   0.0527   0.1608   0.0739   0.1253   0.0751   3.7245   0.9790   3.2961   1.0289 0.4283421 1.420284 
1 1 1   31    8   58 o   2.4273   0.6767   0.0467   0.0485   0.0319   0.0736   0.0580   0.0645   2.3491   0.9690   2.5056   0.9448 -0.1565287 1.353310 
1 1 1   31    8   59 o   2.3456   0.6598   0.0379   0.0472   0.0622   0.0673   0.0143   0.0663   2.5698   0.9655   2.1215   0.8996 0.4483082 1.319655 
1 1 1   31    8   60 o   1.9707   0.5900  -0.0088   0.0439  -0.0640   0.0615   0.0482   0.0626   1.5559   0.7369   2.3855   0.9217 -0.8295889 1.180054 
1 1 1   31    9    0 o   50.276   1.0077   25.384   1.4304   25.384   1.4304   25.384   1.4304   50.276   1.4251   50.276   1.4251 0.000000 0.000000 
1 1 1   31    9    1 o  123.512   0.7999  152.906   1.9760  152.010   2.7983  153.797   2.7906  123.150   1.1361  123.874   1.1264 -0.7242279 1.599866 
1 1 1   31    9    2 o   16.130   2.2167   2.7334   0.6894   2.7345   0.9882   2.7322   0.9621   16.125   3.1774   16.135   3.0917 -0.1014709E-01 4.433327 
1 1 1   31    9    3 o   42.184   0.9635   17.743   0.8065   18.713   1.2327   17.016   1.0665   43.179   1.4274   41.188   1.2947 1.991142 1.927057 
1 1 1   31    9    4 o   62.598   0.7728   39.274   0.9668   39.184   1.3925   39.357   1.3433   62.526   1.1136   62.670   1.0717 -0.1433830 1.545504 
1 1 1   31    9    5 f   53.989   0.8223   29.174   0.8872   30.384   1.2879   28.082   1.2238   55.052   1.1698   52.927   1.1561 2.124207 1.644659 
1 1 1   31    9    6 o   16.190   2.3819   2.7899   0.7425   2.9468   0.9996   2.5967   1.1091   16.759   3.0989   15.621   3.6180 1.137655 4.763735 
1 1 1   31    9    7 o   14.649   2.4061   2.2791   0.6929   2.0835   0.9726   2.4807   0.9873   13.998   3.4836   15.299   3.3200 -1.301214 4.812285 
1 1 1   31    9    8 o   29.597   1.1213   8.8153   0.6622   9.5324   0.9385   8.1043   0.9346   30.803   1.5234   28.391   1.6458 2.411987 2.242682 
1 1 1   31    9    9 o   44.558   0.8448   19.937   0.7468   20.104   0.9971   19.723   1.1271   44.780   1.1133   44.336   1.2710 0.4436111 1.689689 
1 1 1   31    9   10 o   51.598   0.7294   26.674   0.7523   26.354   1.0448   27.018   1.0843   51.279   1.0188   51.918   1.0442 -0.6387444 1.458843 
1 1 1   31    9   11 o   9.5230   2.3804   0.7981   0.5822   1.1175   0.7892   0.4168   0.8623   10.510   3.3429   8.5360   3.3897 1.973830 4.760786 
1 1 1   31    9   12 o   9.8286   2.3355   0.9014   0.5568   0.5581   0.7804   1.2574   0.7947   8.6438   3.2778   11.013   3.3278 -2.369473 4.671052 
1 1 1   31    9   13 o   21.729   1.3059   4.7631   0.5670   4.7829   0.7860   4.7416   0.8188   21.780   1.8043   21.678   1.8885 0.1026459 2.611879 
1 1 1   31    9   14 o   7.6806   2.1938   0.2614   0.5253   0.0868   0.7357   0.4430   0.7501   7.1752   3.0173   8.1860   3.1856 -1.010741 4.387694 
1 1 1   31    9   15 o   80.069   0.6292   64.227   1.0073   63.330   1.4035   65.179   1.4466   79.494   0.8828   80.643   0.8969 -1.149277 1.258474 
1 1 1   31    9   16 o   65.338   0.6171   42.781   0.8064   43.127   1.1478   42.444   1.1332   65.598   0.8749   65.077   0.8706 0.5210114 1.234266 
1 1 1   31    9   17 o   56.205   0.6297   31.649   0.7075   31.154   0.9836   32.181   1.0186   55.751   0.8821   56.660   0.8989 -0.9090271 1.259403 
1 1 1   31    9   18 o   33.327   0.8159   11.135   0.5434   10.588   0.7521   11.733   0.7860   32.471   1.1581   34.183   1.1497 -1.712013 1.631858 
1 1 1   31    9   19 o   61.527   0.6052   37.911   0.7436   38.583   1.0849   37.317   1.0212   62.037   0.8744   61.017   0.8368 1.019833 1.210301 
1 1 1   31    9   20 o   25.116   0.9811   6.3482   0.4926   6.1064   0.6882   6.6022   0.7054   24.624   1.3974   25.607   1.3774 -0.9828739 1.962123 
1 1 1   31    9   21 o   43.759   0.6391   19.211   0.5593   18.918   0.7879   19.508   0.7940   43.422   0.9073   44.096   0.9003 -0.6736221 1.278159 
1 1 1   31    9   22 o   20.521   1.1372   4.2547   0.4662   3.9629   0.6478   4.5680   0.6713   19.788   1.6368   21.254   1.5792 -1.465767 2.274461 
1 1 1   31    9   23 o   34.554   0.7278   11.996   0.5029   11.758   0.7022   12.247   0.7205   34.202   1.0265   34.905   1.0321 -0.7033615 1.455654 
1 1 1   31    9   24 o   29.310   0.7739   8.6455   0.4534   9.0235   0.6433   8.2725   0.6390   29.950   1.0740   28.670   1.1145 1.279863 1.547785 
1 1 1   31    9   25 o   32.422   0.7087   10.568   0.4595   10.266   0.6435   10.881   0.6563   31.950   1.0070   32.894   0.9976 -0.9438572 1.417498 
1 1 1   31    9   26 o   20.005   0.9877   4.0470   0.3950   3.8681   0.5494   4.2382   0.5681   19.547   1.4055   20.463   1.3881 -0.9166641 1.975436 
1 1 1   31    9   27 o   25.117   0.7857   6.3710   0.3942   6.6313   0.5523   6.1006   0.5628   25.647   1.0767   24.587   1.1445 1.060606 1.571358 
1 1 1   31    9   28 o   15.790   1.1291   2.5484   0.3548   2.8537   0.5036   2.2478   0.4998   16.748   1.5034   14.832   1.6850 1.916357 2.258211 
1 1 1   31    9   29 o   8.6843   1.8163   0.8120   0.3388   0.9038   0.4748   0.7168   0.4835   9.1198   2.5206   8.2488   2.6158 0.8709698 3.632546 
1 1 1   31    9   30 o   19.589   0.9039   3.8730   0.3531   3.5253   0.4803   4.2819   0.5209   18.635   1.2887   20.543   1.2679 -1.907366 1.807871 
1 1 1   31    9   31 o   12.063   1.3932   1.5333   0.3277   1.3886   0.4595   1.6830   0.4674   11.370   2.0996   12.756   1.8320 -1.385910 2.786438 
1 1 1   31    9   32 o   19.438   0.8188   3.8514   0.3171   4.1669   0.4436   3.5218   0.4534   20.271   1.0941   18.605   1.2186 1.666025 1.637644 
1 1 1   31    9   33 o   12.795   1.1790   1.6972   0.3011   1.5576   0.4212   1.8430   0.4305   12.243   1.7203   13.348   1.6128 -1.104761 2.358079 
1 1 1   31    9   34 o   14.576   1.1392   2.2146   0.3302   2.0578   0.4809   2.3546   0.4543   14.052   1.7111   15.101   1.5043 -1.048914 2.278313 
1 1 1   31    9   35 o   12.059   1.1198   1.5397   0.2637   1.6799   0.3488   1.3527   0.4028   12.772   1.3656   11.347   1.7751 1.424228 2.239571 
1 1 1   31    9   36 o   4.4450   1.3882  -0.0623   0.2409  -0.0938   0.3225  -0.0225   0.3622   4.2066   1.8771   4.6834   2.0458 -0.4768133 2.776432 
1 1 1   31    9   37 o   6.8256   1.5475   0.4727   0.2403   0.3187   0.3088   0.7092   0.3826   5.7546   2.0826   7.8966   2.2894 -2.142064 3.094920 
1 1 1   31    9   38 o   15.149   0.8036   2.3644   0.2431   2.3486   0.3528   2.3787   0.3355   15.088   1.1691   15.210   1.1028 -0.1222744 1.607162 
1 1 1   31    9   39 o   14.051   0.8251   2.0466   0.2310   2.2932   0.3336   1.8193   0.3202   14.884   1.1207   13.219   1.2111 1.664554 1.650127 
1 1 1   31    9   40 o   10.425   1.0199   1.1611   0.2033   1.1660   0.2539   1.1525   0.3392   10.555   1.2027   10.295   1.6475 0.2600517 2.039785 
1 1 1   31    9   41 o   6.9253   1.4551   0.5772   0.2188   0.6516   0.2909   0.4804   0.3319   7.4385   1.9368   6.4120   2.1721 1.026485 2.910184 
1 1 1   31    9   42 o   4.2536   1.3020   0.0366   0.2071   0.1294   0.2724  -0.0905   0.3189   4.4962   1.8599   4.0110   1.8226 0.4851794 2.604041 
1 1 1   31    9   43 o   5.2860   1.1962   0.3040   0.1627   0.5086   0.2216   0.0648   0.2396   6.5711   1.6796   4.0008   1.7037 2.570215 2.392429 
1 1 1   31    9   44 o   7.8747   1.0656   0.7086   0.1612   0.7861   0.2400   0.6450   0.2175   8.2723   1.5064   7.4771   1.5074 0.7952008 2.131102 
1 1 1   31    9   45 o   13.816   0.4823   1.9658   0.1331   2.0078   0.1848   1.9206   0.1918   13.981   0.6608   13.651   0.7026 0.3305626 0.9645721 
1 1 1   31    9   46 o   10.730   0.5857   1.2060   0.1256   1.1794   0.1750   1.2343   0.1805   10.610   0.8248   10.850   0.8317 -0.2400417 1.171305 
1 1 1   31    9   47 o   5.1035   1.0572   0.3180   0.1137   0.3072   0.1483   0.3334   0.1769   5.0402   1.4142   5.1669   1.5718 -0.1267385 2.114371 
1 1 1   31    9   48 o   7.6298   0.6134   0.6250   0.0935   0.5908   0.1281   0.6639   0.1366   7.4092   0.8648   7.8505   0.8703 -0.4413061 1.226899 
1 1 1   31    9   49 o   3.2444   0.9058   0.0980   0.0873   0.0614   0.1184   0.1417   0.1293   2.9419   1.2222   3.5469   1.3372 -0.6049933 1.811604 
1 1 1   31    9   50 o   2.4276   0.7739  -0.0225   0.0799  -0.0033   0.1072  -0.0465   0.1199   2.4666   1.0929   2.3886   1.0962 0.7797694E-01 1.547875 
1 1 1   31    9   51 o   4.0316   0.8195   0.1930   0.0714   0.1388   0.0976   0.2552   0.1046   3.4534   1.1777   4.6097   1.1397 -1.156323 1.638916 
1 1 1   31    9   52 o   9.6659   0.3550   0.9892   0.0642   0.8846   0.1089   1.0450   0.0795   9.2063   0.5916   10.125   0.3927 -0.9190454 0.7100155 
1 1 1   31    9   53 o   2.5568   0.7428   0.0422   0.0612   0.0556   0.0848   0.0277   0.0884   2.6465   1.0590   2.4671   1.0420 0.1794856 1.485649 
1 1 1   31    9   54 o   4.2914   0.6327   0.2082   0.0523   0.2070   0.0705   0.2097   0.0781   4.3011   0.8495   4.2817   0.9377 0.1945686E-01 1.265340 
1 1 1   31    9   55 o   4.6950   0.4849   0.2283   0.0450   0.1888   0.0591   0.2826   0.0693   4.2172   0.7010   5.1728   0.6702 -0.9555902 0.9698012 
1 1 1   31    9   56 o   2.6911   0.6879   0.0737   0.0475   0.0767   0.0641   0.0700   0.0708   2.7068   0.9517   2.6754   0.9935 0.3134489E-01 1.375799 
1 1 1   31    9   57 o   2.5343   0.6649   0.0392   0.0463  -0.0038   0.0576   0.1173   0.0778   1.8601   0.8143   3.2085   1.0513 -1.348359 1.329799 
1 1 1   31    9   58 o   3.0149   0.6764   0.1002   0.0483   0.1406   0.0671   0.0569   0.0696   3.4974   0.9394   2.5325   0.9734 0.9649467 1.352780 
1 1 1   31    9   59 o   2.2796   0.6567   0.0176   0.0500  -0.0306   0.0686   0.0722   0.0731   1.8465   0.8407   2.7127   1.0091 -0.8661765 1.313413 
1 1 1   31   10    0 f   10.670   2.9032   1.5718   0.8257   1.5718   0.8257   1.5718   0.8257   10.670   4.1057   10.670   4.1057 0.000000 0.000000 
1 1 1   31   10    1 o   67.390   0.6688   45.504   0.9013   45.038   1.2660   45.983   1.2834   67.041   0.9442   67.740   0.9473 -0.6990967 1.337501 
1 1 1   31   10    2 o   33.284   0.9616   11.123   0.6400   10.857   0.8957   11.399   0.9149   32.879   1.3621   33.690   1.3578 -0.8109245 1.923259 
1 1 1   31   10    3 o   30.689   1.0820   9.5293   0.6599   8.6426   0.9562   10.336   0.9120   29.306   1.6313   32.073   1.4218 -2.766825 2.163938 
1 1 1   31   10    4 o   43.043   0.8522   18.594   0.7334   18.455   1.0470   18.729   1.0278   42.882   1.2208   43.203   1.1894 -0.3213654 1.704446 
1 1 1   31   10    5 o   73.058   0.7117   53.517   1.0372   53.372   1.5214   53.642   1.4178   72.959   1.0426   73.157   0.9690 -0.1977234 1.423417 
1 1 1   31   10    6 o   84.058   0.7013   70.849   1.1779   70.412   1.7010   71.252   1.6326   83.804   1.0149   84.312   0.9682 -0.5080109 1.402629 
1 1 1   31   10    7 o   19.992   1.8818   4.0509   0.7500   3.8449   1.0126   4.3013   1.1164   19.439   2.6045   20.545   2.7168 -1.105997 3.763575 
1 1 1   31   10    8 o   17.940   1.8272   3.3762   0.6253   2.6884   0.9024   4.0115   0.8673   15.976   2.9338   19.904   2.1787 -3.927532 3.654302 
1 1 1   31   10    9 o   18.022   1.8918   3.4919   0.6344   4.3502   0.8645   2.4908   0.9337   20.735   2.0848   15.309   3.1574 5.426023 3.783545 
1 1 1   31   10   10 o   17.811   1.7263   3.2353   0.6128   3.3877   0.8458   3.0668   0.8890   18.269   2.3149   17.353   2.5615 0.9156094 3.452607 
1 1 1   31   10   11 o   23.791   1.1451   5.6998   0.5445   5.6124   0.7552   5.7945   0.7859   23.604   1.5998   23.979   1.6387 -0.3755398 2.290158 
1 1 1   31   10   12 o   34.822   0.8310   12.188   0.5780   12.468   0.8024   11.886   0.8332   35.243   1.1384   34.401   1.2110 0.8413811 1.662038 
1 1 1   31   10   13 o   31.532   0.8606   9.9848   0.5422   9.9263   0.7490   10.049   0.7858   31.438   1.1913   31.626   1.2424 -0.1878815 1.721233 
1 1 1   31   10   14 o   44.100   0.6831   19.446   0.6013   18.623   0.8195   20.406   0.8850   43.094   0.9508   45.105   0.9811 -2.011547 1.366202 
1 1 1   31   10   15 o   14.916   1.6131   2.2667   0.4803   2.3476   0.6667   2.1795   0.6925   15.203   2.1927   14.630   2.3666 0.5731087 3.226274 
1 1 1   31   10   16 o   16.409   1.4620   2.7258   0.4791   2.5448   0.6604   2.9269   0.6962   15.833   2.0856   16.984   2.0495 -1.151260 2.924059 
1 1 1   31   10   17 o   16.212   1.4325   2.6634   0.4639   2.5369   0.6384   2.8050   0.6754   15.806   2.0194   16.618   2.0322 -0.8123684 2.864935 
1 1 1   31   10   18 o   11.078   1.9930   1.3089   0.4443   1.1260   0.6136   1.5105   0.6442   10.280   2.8738   11.875   2.7621 -1.594984 3.985984 
1 1 1   31   10   19 o   27.838   0.8436   7.8030   0.4695   7.9485   0.6582   7.6522   0.6699   28.105   1.1709   27.570   1.2149 0.5354023 1.687274 
1 1 1   31   10   20 o   17.094   1.2445   2.9639   0.4252   2.9048   0.5897   3.0278   0.6137   16.919   1.7428   17.269   1.7770 -0.3495998 2.489029 
1 1 1   31   10   21 o   21.587   0.9665   4.7008   0.4168   4.6198   0.5745   4.7910   0.6058   21.395   1.3426   21.780   1.3907 -0.3855553 1.933015 
1 1 1   31   10   22 o   17.307   1.1529   3.0500   0.3941   2.4658   0.5489   3.6714   0.5661   15.570   1.7627   19.045   1.4863 -3.475433 2.305713 
1 1 1   31   10   23 o   30.247   0.6780   9.2031   0.4098   9.2888   0.5704   9.1115   0.5893   30.397   0.9382   30.098   0.9790 0.2986317 1.355965 
1 1 1   31   10   24 o   14.781   1.2262   2.2240   0.3614   1.9991   0.4996   2.4709   0.5235   13.990   1.7856   15.572   1.6810 -1.582096 2.452363 
1 1 1   31   10   25 o   25.515   0.7360   6.5618   0.3756   6.5557   0.5299   6.5679   0.5325   25.503   1.0388   25.526   1.0430 -0.2294731E-01 1.472073 
1 1 1   31   10   26 o   6.4768   1.7712   0.3061   0.3267   0.3056   0.4521   0.3065   0.4725   6.4319   2.4793   6.5216   2.5303 -0.8977938E-01 3.542475 
1 1 1   31   10   27 o   41.727   0.5028   17.462   0.4192   16.975   0.5772   18.006   0.6097   41.115   0.7020   42.339   0.7200 -1.224514 1.005581 
1 1 1   31   10   28 o   15.879   1.0308   2.5645   0.3269   2.4402   0.4479   2.7061   0.4782   15.470   1.4476   16.287   1.4679 -0.8169308 2.061557 
1 1 1   31   10   29 o   4.8056   1.5070  -0.1387   0.2948   0.0339   0.4065  -0.3301   0.4282   5.2114   2.2192   4.3999   2.0395 0.8114924 3.014047 
1 1 1   31   10   30 o   10.891   1.3494   1.2557   0.2876   1.2949   0.4029   1.2151   0.4106   11.165   1.8044   10.618   2.0069 0.5466824 2.698751 
1 1 1   31   10   31 o   13.166   1.0683   1.7907   0.2799   1.5886   0.3953   1.9941   0.3964   12.396   1.5943   13.935   1.4225 -1.538670 2.136654 
1 1 1   31   10   32 o   11.206   1.1821   1.3067   0.2647   1.2414   0.3738   1.3724   0.3748   10.914   1.7123   11.498   1.6301 -0.5834541 2.364105 
1 1 1   31   10   33 o   14.819   1.0705   2.1410   0.3032   2.7503   0.5328   1.8490   0.3688   16.241   1.6402   13.398   1.3762 2.842834 2.141090 
1 1 1   31   10   34 o   8.7896   1.3388   0.8496   0.2285   0.8339   0.3220   0.8655   0.3244   8.7032   1.9022   8.8760   1.8844 -0.1728611 2.677580 
1 1 1   31   10   35 o   11.052   1.0104   1.2701   0.2227   1.2648   0.3034   1.2763   0.3278   11.043   1.3738   11.060   1.4820 -0.1738071E-01 2.020816 
1 1 1   31   10   36 o   11.235   1.0826   1.2553   0.2365   0.9913   0.2968   1.7141   0.3913   9.7071   1.5289   12.763   1.5331 -3.055633 2.165214 
1 1 1   31   10   37 o   5.8401   1.3299   0.3221   0.2067   0.6315   0.2856  -0.0185   0.2997   7.4544   1.9078   4.2257   1.8532 3.228684 2.659722 
1 1 1   31   10   38 o   9.8291   1.0223   1.0267   0.2007   0.9898   0.2755   1.0684   0.2930   9.6487   1.4277   10.009   1.4635 -0.3607550 2.044528 
1 1 1   31   10   39 o   6.8800   1.3172   0.5541   0.1895   0.6733   0.2611   0.4214   0.2754   7.6825   1.7396   6.0774   1.9784 1.605113 2.634413 
1 1 1   31   10   40 o   3.8626   1.2110  -0.0308   0.1870  -0.0923   0.2700   0.0259   0.2593   3.7000   1.6802   4.0252   1.7444 -0.3252325 2.422001 
1 1 1   31   10   41 o   6.3272   1.2371   0.4732   0.1624   0.4254   0.2309   0.5200   0.2284   6.0011   1.7900   6.6533   1.7082 -0.6521549 2.474295 
1 1 1   31   10   42 o   16.551   0.4823   2.8066   0.1595   2.8157   0.2215   2.7967   0.2299   16.588   0.6678   16.515   0.6961 0.7249832E-01 0.9646519 
1 1 1   31   10   43 f   12.664   0.5620   1.6627   0.1421   1.6494   0.1955   1.6775   0.2070   12.622   0.7745   12.706   0.8146 -0.8407784E-01 1.124022 
1 1 1   31   10   44 o   6.8849   0.9625   0.5400   0.1273   0.5913   0.1910   0.4989   0.1708   7.1718   1.3809   6.5979   1.3412 0.5738869 1.924986 
1 1 1   31   10   45 o   4.0486   1.0799   0.1703   0.1184   0.1733   0.1836   0.1683   0.1548   4.1120   1.5812   3.9852   1.4713 0.1268203 2.159820 
1 1 1   31   10   46 o   2.7198   0.8664  -0.0525   0.1032  -0.1508   0.1484   0.0396   0.1436   2.3624   1.1284   3.0773   1.3151 -0.7148337 1.732845 
1 1 1   31   10   47 o   6.2787   0.7658   0.4498   0.0939   0.4264   0.1348   0.4718   0.1307   6.0371   1.1581   6.5202   1.0024 -0.4831152 1.531693 
1 1 1   31   10   48 o   2.6955   0.8549  -0.0094   0.0960   0.0164   0.1271  -0.0436   0.1464   2.7480   1.2059   2.6429   1.2121 0.1050935 1.709817 
1 1 1   31   10   49 o   2.7490   0.8203   0.0290   0.0813   0.0935   0.1107  -0.0465   0.1198   3.1102   1.2210   2.3879   1.0958 0.7223773 1.640635 
1 1 1   31   10   50 o   6.3736   0.5086   0.4275   0.0635   0.4084   0.0813   0.4573   0.1017   6.2274   0.6530   6.5199   0.7799 -0.2925730 1.017202 
1 1 1   31   10   51 o   3.5886   0.7915   0.1513   0.0625   0.1432   0.0829   0.1619   0.0951   3.4953   1.0783   3.6818   1.1589 -0.1865582 1.582925 
1 1 1   31   10   52 o   6.6390   0.3522   0.4220   0.0393   0.3965   0.0443   0.5170   0.0856   6.2484   0.3544   7.0297   0.6087 -0.7812862 0.7043720 
1 1 1   31   10   53 o   2.3792   0.7056   0.0183   0.0591   0.0627   0.0813  -0.0317   0.0862   2.6779   1.0472   2.0804   0.9460 0.5974946 1.411182 
1 1 1   31   10   54 o   3.6626   0.6814   0.1525   0.0505   0.1306   0.0671   0.1809   0.0766   3.3711   0.9533   3.9540   0.9739 -0.5829244 1.362803 
1 1 1   31   10   55 o   4.3869   0.5397   0.1909   0.0443   0.1524   0.0535   0.2746   0.0789   3.7227   0.7447   5.0511   0.7813 -1.328448 1.079395 
1 1 1   31   10   56 f   2.2252   0.6701   0.0167   0.0508   0.0191   0.0635   0.0125   0.0848   2.1248   0.8895   2.3256   1.0026 -0.2008023 1.340242 
1 1 1   31   10   57 o   2.4082   0.6838   0.0235   0.0496  -0.0107   0.0609   0.0905   0.0852   1.8589   0.8236   2.9576   1.0917 -1.098683 1.367539 
1 1 1   31   10   58 o   2.1776   0.6612   0.0105   0.0516   0.0111   0.0696   0.0099   0.0768   2.1384   0.9148   2.2168   0.9549 -0.7846737E-01 1.322343 
1 1 1   31   11    0 o   72.068   0.7829   52.068   1.5949   52.068   1.5949   52.068   1.5949   72.068   1.1071   72.068   1.1071 0.000000 0.000000 
1 1 1   31   11    1 o   68.363   0.6818   46.877   0.9301   47.089   1.2751   46.636   1.3597   68.534   0.9302   68.191   0.9970 0.3434296 1.363564 
1 1 1   31   11    2 o   45.118   0.7132   20.402   0.6432   21.238   0.9230   19.612   0.8969   46.017   1.0029   44.218   1.0142 1.798336 1.426323 
1 1 1   31   11    3 o   15.493   1.7181   2.4433   0.5319   2.5723   0.7540   2.3155   0.7503   15.907   2.3702   15.079   2.4878 0.8275232 3.436108 
1 1 1   31   11    4 o   17.837   1.5455   3.2192   0.5501   3.3365   0.8106   3.1192   0.7490   18.131   2.2355   17.542   2.1347 0.5890026 3.091026 
1 1 1   31   11    5 o   18.018   1.4951   3.2815   0.5354   2.8067   0.7373   3.8113   0.7789   16.631   2.2167   19.405   2.0069 -2.774597 2.990164 
1 1 1   31   11    6 o   94.096   0.7241   88.877   1.3477   88.454   2.0619   89.192   1.7806   93.878   1.0982   94.314   0.9440 -0.4360352 1.448142 
1 1 1   31   11    7 o   17.681   1.5622   3.1707   0.5519   3.3662   0.7917   2.9859   0.7698   18.215   2.1733   17.147   2.2446 1.067743 3.124320 
1 1 1   31   11    8 o   23.209   1.2689   5.5092   0.5796   6.5329   0.8122   4.4469   0.8274   25.458   1.5952   20.960   1.9737 4.498075 2.537752 
1 1 1   31   11    9 o   16.155   1.9411   2.7170   0.6064   3.2759   0.8769   2.2047   0.8395   17.928   2.4456   14.383   3.0151 3.544922 3.882188 
1 1 1   31   11   10 o   22.107   1.2621   4.9409   0.5569   4.5546   0.7820   5.3386   0.7934   21.222   1.8425   22.992   1.7253 -1.769886 2.524205 
1 1 1   31   11   11 o   16.503   1.6411   2.7819   0.5400   2.5716   0.7706   2.9848   0.7569   15.874   2.4274   17.131   2.2092 -1.257463 3.282202 
1 1 1   31   11   12 o   12.345   2.1333   1.6361   0.5229   1.6733   0.7406   1.5991   0.7385   12.487   2.9989   12.203   3.0349 0.2837601 4.266571 
1 1 1   31   11   13 o   50.385   0.6484   25.419   0.6505   26.011   0.9716   24.937   0.8758   50.909   0.9542   49.861   0.8783 1.048199 1.296892 
1 1 1   31   11   14 o   44.211   0.6485   19.610   0.5732   19.337   0.7993   19.898   0.8226   43.896   0.9104   44.527   0.9238 -0.6300163 1.296971 
1 1 1   31   11   15 o   24.170   0.9760   5.8985   0.4713   6.1679   0.6633   5.6238   0.6698   24.734   1.3409   23.607   1.4186 1.127584 1.952063 
1 1 1   31   11   16 o   20.645   1.0782   4.2927   0.4439   3.8612   0.6087   4.7829   0.6487   19.536   1.5578   21.754   1.4910 -2.217537 2.156358 
1 1 1   31   11   17 o   22.042   0.9868   4.9136   0.4337   5.3713   0.6153   4.4616   0.6114   23.073   1.3334   21.011   1.4551 2.062288 1.973653 
1 1 1   31   11   18 o   31.206   0.7173   9.8044   0.4470   10.130   0.6224   9.4574   0.6423   31.747   0.9803   30.664   1.0473 1.083193 1.434515 
1 1 1   31   11   19 o   35.468   0.6476   12.618   0.4590   12.057   0.6341   13.236   0.6652   34.641   0.9153   36.295   0.9164 -1.654186 1.295219 
1 1 1   31   11   20 o   6.1608   1.8177   0.1083   0.3729   0.1366   0.5178   0.0779   0.5374   6.1995   2.5644   6.1222   2.5768 0.7733631E-01 3.635417 
1 1 1   31   11   21 o   19.450   0.9508   3.8364   0.3691   4.0150   0.5146   3.6472   0.5298   19.926   1.2913   18.974   1.3960 0.9523907 1.901651 
1 1 1   31   11   22 o   43.076   0.5347   18.636   0.4606   18.833   0.6461   18.433   0.6567   43.309   0.7459   42.842   0.7664 0.4670639 1.069456 
1 1 1   31   11   23 o   28.583   0.6603   8.2135   0.3772   7.8794   0.5218   8.5790   0.5459   27.976   0.9326   29.191   0.9351 -1.214945 1.320675 
1 1 1   31   11   24 o   37.018   0.5464   13.771   0.4038   13.760   0.5545   13.784   0.5891   37.007   0.7492   37.029   0.7955 -0.2177048E-01 1.092765 
1 1 1   31   11   25 o   20.908   0.8281   4.4247   0.3455   4.4177   0.4727   4.4328   0.5062   20.899   1.1308   20.917   1.2101 -0.1837158E-01 1.656224 
1 1 1   31   11   26 o   13.838   1.1608   1.9750   0.3196   2.1170   0.4419   1.8194   0.4628   14.384   1.5361   13.292   1.7407 1.091842 2.321534 
1 1 1   31   11   27 o   19.377   0.8056   3.8056   0.3121   3.7111   0.4339   3.9069   0.4492   19.129   1.1340   19.625   1.1446 -0.4955559 1.611217 
1 1 1   31   11   28 o   14.126   1.0451   2.0559   0.2942   2.2253   0.4126   1.8807   0.4195   14.739   1.3998   13.513   1.5522 1.225850 2.090154 
1 1 1   31   11   29 o   5.8296   1.5851   0.2382   0.2721   0.4257   0.3743   0.0282   0.3961   6.5651   2.3010   5.0941   2.1807 1.471024 3.170184 
1 1 1   31   11   30 o   10.363   1.2781   1.1318   0.2568   0.9193   0.3478   1.3863   0.3808   9.1779   1.9534   11.548   1.6489 -2.369660 2.556244 
1 1 1   31   11   31 o   5.1968   1.4811   0.1605   0.2370   0.1571   0.3327   0.1640   0.3378   5.1693   2.0853   5.2243   2.1038 -0.5493498E-01 2.962163 
1 1 1   31   11   32 o   6.1953   1.4446   0.3547   0.2340   0.0337   0.3356   0.6586   0.3265   4.7035   2.0101   7.6871   2.0754 -2.983548 2.889250 
1 1 1   31   11   33 o   5.4359   1.4856   0.2385   0.2295   0.2655   0.3165   0.2087   0.3332   5.5267   2.0898   5.3451   2.1121 0.1815739 2.971233 
1 1 1   31   11   34 o   13.652   0.8160   1.9191   0.2217   1.9239   0.2997   1.9132   0.3296   13.691   1.0945   13.614   1.2106 0.7726765E-01 1.632056 
1 1 1   31   11   35 o   7.4948   1.4026   0.6628   0.2159   0.7691   0.2764   0.4962   0.3460   8.3268   1.7181   6.6627   2.2174 1.664160 2.805166 
1 1 1   31   11   36 o   7.8182   1.2668   0.6981   0.1935   0.7512   0.2619   0.6343   0.2872   8.2149   1.6524   7.4216   1.9207 0.7932992 2.533617 
1 1 1   31   11   37 o   7.6857   1.1220   0.6581   0.1662   0.6345   0.2258   0.6859   0.2456   7.5508   1.5485   7.8206   1.6242 -0.2697663 2.244083 
1 1 1   31   11   38 o   3.6521   1.1268  -0.0082   0.1571   0.0555   0.2151  -0.0811   0.2299   3.8613   1.6279   3.4429   1.5584 0.4183910 2.253607 
1 1 1   31   11   39 o   14.894   0.5104   2.2753   0.1516   2.3962   0.2110   2.1461   0.2181   15.319   0.6885   14.468   0.7538 0.8511248 1.020895 
1 1 1   31   11   40 o   8.1965   0.8643   0.7281   0.1370   0.6048   0.1892   0.8642   0.1987   7.3673   1.3327   9.0256   1.1008 -1.658271 1.728541 
1 1 1   31   11   41 o   6.1526   1.0784   0.4461   0.1345   0.3329   0.1912   0.5571   0.1893   5.3122   1.6381   6.9930   1.4031 -1.680800 2.156824 
1 1 1   31   11   42 o   3.8313   1.0681   0.1071   0.1251   0.2076   0.1813   0.0156   0.1729   4.3911   1.5950   3.2714   1.4212 1.119627 2.136278 
1 1 1   31   11   43 o   12.533   0.4720   1.6198   0.1183   1.6608   0.1678   1.5792   0.1668   12.695   0.6607   12.372   0.6741 0.3233232 0.9439477 
1 1 1   31   11   44 o   3.1658   0.9596   0.0140   0.1158  -0.1205   0.1767   0.1152   0.1533   2.7323   1.2808   3.5993   1.4293 -0.8670061 1.919189 
1 1 1   31   11   45 o   10.450   0.4726   1.1366   0.0986   1.2247   0.1442   1.0593   0.1352   10.831   0.6657   10.070   0.6712 0.7615099 0.9452893 
1 1 1   31   11   46 o   3.5939   0.9041   0.1421   0.0856   0.2138   0.1219   0.0724   0.1203   4.1535   1.3133   3.0344   1.2428 1.119127 1.808131 
1 1 1   31   11   47 o   5.5466   0.7509   0.3475   0.0808   0.2423   0.1070   0.4866   0.1231   4.4650   1.1805   6.6283   0.9284 -2.163337 1.501789 
1 1 1   31   11   48 o   2.9886   0.8236   0.0794   0.0745   0.1269   0.0991   0.0176   0.1130   3.3434   1.1826   2.6338   1.1466 0.7096000 1.647197 
1 1 1   31   11   49 o   2.8390   0.7821   0.0703   0.0658   0.1045   0.0902   0.0315   0.0962   3.1104   1.1257   2.5676   1.0861 0.5427282 1.564168 
1 1 1   31   11   50 o   5.1021   0.5611   0.2804   0.0568   0.2780   0.0755   0.2835   0.0861   5.1012   0.7402   5.1030   0.8435 -0.1757145E-02 1.122211 
1 1 1   31   11   51 o   2.4829   0.7153   0.0400   0.0559   0.0250   0.0757   0.0579   0.0828   2.3160   0.9705   2.6498   1.0510 -0.3338161 1.430568 
1 1 1   31   11   52 o   3.3632   0.7230   0.1285   0.0527   0.1100   0.0699   0.1529   0.0802   3.1157   0.9954   3.6106   1.0489 -0.4949141 1.446020 
1 1 1   31   11   53 o   2.1302   0.6541  -0.0021   0.0527  -0.0315   0.0735   0.0291   0.0756   1.9128   0.8708   2.3477   0.9761 -0.4348831 1.308111 
1 1 1   31   11   54 o   3.1545   0.6502   0.1102   0.0462   0.0613   0.0646   0.1614   0.0661   2.5407   0.9478   3.7683   0.8903 -1.227572 1.300391 
1 1 1   31   11   55 o   2.5703   0.6714   0.0641   0.0460   0.0772   0.0607   0.0462   0.0706   2.6978   0.9285   2.4427   0.9700 0.2551773 1.342793 
1 1 1   31   11   56 o   3.3598   0.7090   0.1307   0.0513   0.1219   0.0743   0.1387   0.0710   3.2572   1.0244   3.4625   0.9806 -0.2053013 1.418092 
1 1 1   31   11   57 o   3.0403   0.6814   0.1038   0.0465   0.1138   0.0671   0.0945   0.0646   3.1596   0.9694   2.9209   0.9579 0.2386980 1.362853 
1 1 1   31   12    0 o   20.182   1.2314   4.1856   0.6929   4.1856   0.6929   4.1856   0.6929   20.182   1.7415   20.182   1.7415 0.000000 0.000000 
1 1 1   31   12    1 o   15.552   1.5535   2.4710   0.4808   2.7262   0.6761   2.2099   0.6839   16.383   2.0634   14.720   2.3229 1.663122 3.107008 
1 1 1   31   12    2 o   35.307   0.7742   12.520   0.5465   12.065   0.7686   12.986   0.7771   34.656   1.1089   35.958   1.0806 -1.302498 1.548345 
1 1 1   31   12    3 o   50.493   0.6340   25.530   0.6397   26.622   0.9289   24.545   0.8821   51.518   0.9015   49.469   0.8916 2.048836 1.267958 
1 1 1   31   12    4 o   30.541   0.8475   9.3793   0.5176   9.2977   0.7331   9.4605   0.7310   30.408   1.2054   30.675   1.1915 -0.2669258 1.694913 
1 1 1   31   12    5 o   8.3215   2.2194   0.5411   0.5009   0.5994   0.7569   0.4957   0.6680   8.6281   3.2395   8.0149   3.0347 0.6132393 4.438854 
1 1 1   31   12    6 o   40.245   0.7280   16.296   0.5848   15.414   0.8364   17.141   0.8180   39.170   1.0676   41.319   0.9899 -2.149483 1.455920 
1 1 1   31   12    7 o   35.615   0.7531   12.743   0.5364   12.662   0.7509   12.828   0.7665   35.501   1.0575   35.730   1.0726 -0.2294350 1.506281 
1 1 1   31   12    8 o   30.619   0.8824   9.4418   0.5355   9.4607   0.7117   9.4170   0.8129   30.668   1.1603   30.570   1.3297 0.9874916E-01 1.764722 
1 1 1   31   12    9 o   34.326   0.8551   11.966   0.5792   12.620   0.7722   11.124   0.8758   35.430   1.0897   33.223   1.3181 2.207264 1.710228 
1 1 1   31   12   10 o   43.088   0.6827   18.643   0.5882   18.102   0.8261   19.200   0.8377   42.452   0.9730   43.724   0.9579 -1.271420 1.365413 
1 1 1   31   12   11 o   15.667   1.4681   2.5063   0.4599   2.5442   0.6473   2.4675   0.6536   15.791   2.0495   15.543   2.1027 0.2481012 2.936278 
1 1 1   31   12   12 o   31.844   0.7907   10.201   0.5034   9.8180   0.7059   10.597   0.7181   31.234   1.1301   32.454   1.1063 -1.220364 1.581481 
1 1 1   31   12   13 o   10.933   2.0630   1.2871   0.4642   1.5371   0.6632   1.0470   0.6500   11.926   2.8210   9.9391   3.0110 1.987375 4.126016 
1 1 1   31   12   14 o   8.5198   2.1112   0.6901   0.4454   0.6512   0.6421   0.7262   0.6184   8.4113   3.0072   8.6283   2.9639 -0.2170124 4.222308 
1 1 1   31   12   15 o   28.155   0.8394   7.9904   0.4726   8.0259   0.6740   7.9560   0.6629   28.215   1.1944   28.095   1.1797 0.1202202 1.678802 
1 1 1   31   12   16 o   6.8259   1.8980   0.3059   0.3788   0.2971   0.5284   0.3153   0.5432   6.7648   2.6638   6.8870   2.7044 -0.1222367 3.796044 
1 1 1   31   12   17 o   12.711   1.4974   1.6868   0.3720   1.7989   0.5281   1.5765   0.5240   13.241   1.9942   12.182   2.2342 1.058993 2.994751 
1 1 1   31   12   18 o   22.465   0.8482   5.0935   0.3809   4.9271   0.5300   5.2712   0.5479   22.086   1.2000   22.844   1.1991 -0.7583389 1.696414 
1 1 1   31   12   19 o   11.917   1.4876   1.4824   0.3465   1.3411   0.4750   1.6431   0.5065   11.204   2.1980   12.630   2.0051 -1.425307 2.975139 
1 1 1   31   12   20 o   13.770   1.2424   1.9542   0.3399   2.1559   0.4735   1.7398   0.4882   14.531   1.6292   13.010   1.8761 1.520829 2.484802 
1 1 1   31   12   21 f   11.408   1.4414   1.3686   0.3212   1.3981   0.4420   1.3356   0.4675   11.649   1.8970   11.166   2.1707 0.4826994 2.882786 
1 1 1   31   12   22 o   12.606   1.2704   1.6316   0.3189   1.4313   0.4405   1.8521   0.4622   11.780   1.8698   13.432   1.7204 -1.651750 2.540882 
1 1 1   31   12   23 o   9.5379   1.6397   1.0134   0.3165   1.2904   0.4335   0.6971   0.4632   10.979   2.0504   8.0970   2.5594 2.881818 3.279430 
1 1 1   31   12   24 o   16.326   0.9961   2.7318   0.3240   2.8781   0.4472   2.5703   0.4699   16.806   1.3306   15.847   1.4827 0.9596462 1.992149 
1 1 1   31   12   25 o   6.7029   1.6929   0.4017   0.2997   0.6247   0.4197   0.1697   0.4281   7.6480   2.4382   5.7579   2.3492 1.890012 3.385740 
1 1 1   31   12   26 o   5.5370   1.5932   0.1622   0.2777   0.1589   0.3886   0.1656   0.3969   5.5039   2.2407   5.5702   2.2656 -0.6633139E-01 3.186466 
1 1 1   31   12   27 o   23.078   0.6548   5.4085   0.3012   5.7673   0.4191   5.0257   0.4330   23.886   0.8774   22.271   0.9721 1.615683 1.309506 
1 1 1   31   12   28 o   10.418   1.3499   1.1472   0.2742   1.0100   0.3657   1.3232   0.4144   9.6183   1.9691   11.217   1.8470 -1.599153 2.699714 
1 1 1   31   12   29 o   12.867   0.9827   1.7082   0.2515   1.7013   0.3382   1.7167   0.3762   12.859   1.3149   12.875   1.4609 -0.1582146E-01 1.965479 
1 1 1   31   12   30 o   11.037   1.0780   1.2581   0.2368   1.1417   0.3166   1.4060   0.3567   10.467   1.5122   11.608   1.5366 -1.141066 2.155941 
1 1 1   31   12   31 o   9.4627   1.2296   0.9693   0.2228   0.9306   0.2964   1.0195   0.3378   9.2736   1.6578   9.6518   1.8164 -0.3781404 2.459203 
1 1 1   31   12   32 o   6.8863   1.4764   0.4739   0.2284   0.8088   0.3647   0.2576   0.2931   8.4082   2.1579   5.3644   2.0155 3.043734 2.952725 
1 1 1   31   12   33 o   11.425   0.8211   1.3516   0.1876   1.3494   0.2633   1.3539   0.2673   11.418   1.1532   11.432   1.1690 -0.1393986E-01 1.642113 
1 1 1   31   12   34 o   8.6830   1.0534   0.8203   0.1771   0.9323   0.2487   0.7052   0.2522   9.4088   1.3216   7.9573   1.6407 1.451563 2.106761 
1 1 1   31   12   35 o   17.760   0.5141   3.1938   0.1818   3.0446   0.2438   3.3805   0.2728   17.305   0.7045   18.215   0.7488 -0.9099827 1.028131 
1 1 1   31   12   36 o   4.6040   1.2416   0.1897   0.1613   0.2446   0.2160   0.1205   0.2425   4.8771   1.7440   4.3308   1.7676 0.5462313 2.483142 
1 1 1   31   12   37 o   4.4169   1.1956   0.1769   0.1482   0.2101   0.2033   0.1393   0.2165   4.5870   1.6870   4.2469   1.6946 0.3401551 2.391116 
1 1 1   31   12   38 o   13.797   0.5086   1.9529   0.1402   1.9735   0.1939   1.9304   0.2029   13.883   0.6983   13.711   0.7398 0.1719961 1.017274 
1 1 1   31   12   39 o   10.698   0.5959   1.1871   0.1273   1.1066   0.1764   1.2745   0.1839   10.315   0.8553   11.082   0.8299 -0.7672272 1.191703 
1 1 1   31   12   40 o   7.9552   0.7448   0.6726   0.1177   0.5755   0.1614   0.7830   0.1720   7.3200   1.1027   8.5905   1.0013 -1.270489 1.489510 
1 1 1   31   12   41 o   3.8016   1.0322   0.1305   0.1119   0.0824   0.1564   0.1810   0.1601   3.4767   1.4194   4.1264   1.4990 -0.6496758 2.064437 
1 1 1   31   12   42 o   11.966   0.4362   1.4742   0.1044   1.4621   0.1479   1.4863   0.1474   11.915   0.6205   12.018   0.6133 -0.1024094 0.8724174 
1 1 1   31   12   43 o   4.6345   1.0054   0.2647   0.1037   0.2172   0.1540   0.3041   0.1402   4.2635   1.4776   5.0055   1.3639 -0.7420163 2.010843 
1 1 1   31   12   44 o   2.7320   0.8608  -0.0232   0.0969   0.0551   0.1431  -0.0895   0.1317   3.1030   1.3189   2.3610   1.1066 0.7419276 1.721590 
1 1 1   31   12   45 o   3.5987   0.9105   0.1429   0.0856   0.0813   0.1162   0.2160   0.1266   3.0537   1.2321   4.1438   1.3410 -1.090043 1.821078 
1 1 1   31   12   46 o   2.5507   0.8124  -0.0255   0.0895   0.0251   0.1196  -0.0898   0.1350   2.7320   1.1844   2.3693   1.1122 0.3627615 1.624792 
1 1 1   31   12   47 o   3.1679   0.8319   0.0923   0.0743   0.1718   0.1096   0.0248   0.1010   3.7674   1.2481   2.5684   1.1003 1.198991 1.663863 
1 1 1   31   12   48 o   6.7752   0.4666   0.4804   0.0630   0.4452   0.0844   0.5244   0.0945   6.5040   0.6490   7.0464   0.6706 -0.5424514 0.9332287 
1 1 1   31   12   49 o   2.7480   0.7575   0.0665   0.0607   0.0858   0.0830   0.0445   0.0889   2.9017   1.0761   2.5942   1.0665 0.3074691 1.515062 
1 1 1   31   12   50 o   3.0718   0.7305   0.1049   0.0543   0.1312   0.0742   0.0746   0.0796   3.3668   1.0171   2.7767   1.0489 0.5901375 1.461021 
1 1 1   31   12   51 o   2.5401   0.6859   0.0517   0.0498   0.0197   0.0675   0.0902   0.0740   2.1791   0.9149   2.9011   1.0222 -0.7219176 1.371808 
1 1 1   31   12   52 o   2.1909   0.6495   0.0149   0.0493   0.0467   0.0691  -0.0181   0.0704   2.4336   0.9619   1.9481   0.8731 0.4855257 1.299046 
1 1 1   31   12   53 o   2.4693   0.6480   0.0510   0.0445   0.0163   0.0612   0.0900   0.0649   2.0720   0.8706   2.8666   0.9601 -0.7945085 1.296070 
1 1 1   31   12   54 o   1.9108   0.5807  -0.0120   0.0426  -0.0584   0.0591   0.0385   0.0616   1.5419   0.7271   2.2798   0.9056 -0.7379510 1.161329 
1 1 1   31   12   55 o   2.4800   0.6199   0.0599   0.0382   0.0460   0.0502   0.0791   0.0589   2.2477   0.8364   2.7123   0.9151 -0.4646297 1.239733 
1 1 1   31   13    0 o   25.044   0.9232   6.3497   0.6502   6.3497   0.6502   6.3497   0.6502   25.044   1.3056   25.044   1.3056 0.000000 0.000000 
1 1 1   31   13    1 o   64.049   0.5611   41.123   0.7185   40.201   0.9980   42.115   1.0351   63.305   0.7883   64.792   0.7988 -1.487190 1.122233 
1 1 1   31   13    2 o   25.569   0.8905   6.5923   0.4552   6.3936   0.6448   6.7897   0.6427   25.182   1.2804   25.957   1.2380 -0.7752705 1.781041 
1 1 1   31   13    3 o   10.497   1.9282   1.1712   0.4337   0.6205   0.6097   1.7353   0.6171   8.2246   2.9313   12.769   2.5057 -4.544134 3.856333 
1 1 1   31   13    4 o   18.981   1.1587   3.6514   0.4397   3.7736   0.6266   3.5327   0.6173   19.296   1.6236   18.665   1.6536 0.6306438 2.317414 
1 1 1   31   13    5 o   33.308   0.7316   11.158   0.4871   11.087   0.6982   11.225   0.6800   33.202   1.0515   33.414   1.0175 -0.2126923 1.463209 
1 1 1   31   13    6 o   50.386   0.6050   25.512   0.6086   24.954   0.8805   26.022   0.8423   49.852   0.8831   50.919   0.8271 -1.067711 1.209913 
1 1 1   31   13    7 o   31.792   0.7423   10.161   0.4718   9.9579   0.6555   10.379   0.6796   31.464   1.0416   32.120   1.0579 -0.6560040 1.484612 
1 1 1   31   13    8 o   13.309   1.6074   1.8468   0.4165   1.8344   0.5620   1.8619   0.6203   13.381   2.0998   13.237   2.4342 0.1444378 3.214726 
1 1 1   31   13    9 f   41.579   0.7185   17.302   0.5690   17.103   0.7025   17.681   0.9701   41.270   0.8511   41.888   1.1579 -0.6176796 1.437075 
1 1 1   31   13   10 o   19.419   1.0563   3.8288   0.4093   4.0136   0.5707   3.6330   0.5875   19.912   1.4329   18.925   1.5522 0.9876289 2.112516 
1 1 1   31   13   11 o   33.677   0.6617   11.357   0.4445   10.797   0.6026   12.026   0.6584   32.772   0.9193   34.581   0.9519 -1.809277 1.323388 
1 1 1   31   13   12 o   20.299   1.0079   4.1791   0.4088   3.9804   0.5802   4.3749   0.5760   19.812   1.4642   20.786   1.3856 -0.9735947 2.015868 
1 1 1   31   13   13 o   33.514   0.6642   11.299   0.4452   11.196   0.6269   11.405   0.6323   33.359   0.9397   33.668   0.9390 -0.3091316 1.328407 
1 1 1   31   13   14 o   26.442   0.7861   7.0540   0.4156   7.2769   0.5906   6.8354   0.5850   26.858   1.0995   26.026   1.1240 0.8326092 1.572297 
1 1 1   31   13   15 o   23.109   0.8493   5.3859   0.3913   5.2423   0.5300   5.5581   0.5802   22.779   1.1634   23.440   1.2377 -0.6602707 1.698618 
1 1 1   31   13   16 o   10.143   1.8301   1.1184   0.3731   1.2532   0.5437   0.9983   0.5131   10.713   2.5670   9.5725   2.6092 1.140832 3.660276 
1 1 1   31   13   17 o   5.7975   1.7580  -0.0042   0.3683   0.1405   0.5287  -0.1406   0.5133   6.2184   2.5829   5.3766   2.3855 0.8418360 3.515933 
1 1 1   31   13   18 o   19.560   0.9485   3.9036   0.3690   3.4696   0.5255   4.3256   0.5182   18.463   1.4232   20.656   1.2544 -2.192501 1.897091 
1 1 1   31   13   19 o   16.150   1.0033   2.6612   0.3234   2.8488   0.4563   2.4718   0.4583   16.734   1.3634   15.566   1.4722 1.168384 2.006551 
1 1 1   31   13   20 o   6.5756   1.7822   0.3403   0.3288   0.3479   0.4574   0.3322   0.4732   6.5762   2.5048   6.5750   2.5360 0.1140118E-02 3.564429 
1 1 1   31   13   21 o   15.758   1.0483   2.5387   0.3301   2.3943   0.4571   2.6959   0.4771   15.287   1.4950   16.228   1.4700 -0.9408016 2.096692 
1 1 1   31   13   22 o   6.5326   1.7265   0.3584   0.3071   0.2325   0.4255   0.4953   0.4439   5.9705   2.3778   7.0947   2.5038 -1.124275 3.452986 
1 1 1   31   13   23 o   39.604   0.5008   15.782   0.3965   15.600   0.5514   15.976   0.5706   39.371   0.7003   39.837   0.7161 -0.4661217 1.001633 
1 1 1   31   13   24 o   14.802   0.9999   2.2412   0.2953   2.0920   0.4009   2.4181   0.4366   14.269   1.4047   15.335   1.4234 -1.066156 1.999776 
1 1 1   31   13   25 o   17.275   0.8425   3.0113   0.2884   2.8000   0.3781   3.3051   0.4459   16.574   1.1406   17.976   1.2403 -1.401979 1.685006 
1 1 1   31   13   26 o   9.8633   1.3284   1.0551   0.2537   1.1281   0.3402   0.9636   0.3809   10.399   1.6356   9.3276   2.0936 1.071482 2.656746 
1 1 1   31   13   27 o   9.4184   1.3655   0.9809   0.2475   1.0367   0.3339   0.9128   0.3686   9.7834   1.7714   9.0535   2.0785 0.7298880 2.730976 
1 1 1   31   13   28 o   20.154   0.5831   4.0948   0.2340   3.9173   0.3137   4.3171   0.3512   19.672   0.7974   20.635   0.8510 -0.9623337 1.166198 
1 1 1   31   13   29 o   28.507   0.4261   8.1751   0.2423   8.0226   0.3293   8.3551   0.3577   28.224   0.5834   28.790   0.6212 -0.5654755 0.8522139 
1 1 1   31   13   30 o   11.839   0.8361   1.4516   0.1974   1.5245   0.2742   1.3731   0.2844   12.166   1.1271   11.512   1.2353 0.6536551 1.672230 
1 1 1   31   13   31 o   10.855   0.9712   1.2266   0.2064   1.3037   0.3309   1.1774   0.2641   11.083   1.4928   10.627   1.2426 0.4559402 1.942318 
1 1 1   31   13   32 o   8.4929   1.0678   0.7819   0.1776   0.8267   0.2533   0.7387   0.2490   8.8138   1.4370   8.1720   1.5798 0.6418257 2.135647 
1 1 1   31   13   33 o   7.5592   1.1563   0.6445   0.1703   0.7723   0.2436   0.5221   0.2383   8.3635   1.5116   6.7549   1.7501 1.608616 2.312551 
1 1 1   31   13   34 o   13.279   0.6574   1.8715   0.1679   2.0537   0.2174   1.6016   0.2645   14.171   0.7670   12.386   1.0678 1.784751 1.314705 
1 1 1   31   13   35 o   5.7359   1.2138   0.3780   0.1492   0.3502   0.1991   0.4134   0.2252   5.5226   1.6653   5.9491   1.7662 -0.4265490 2.427511 
1 1 1   31   13   36 o   6.0524   1.1559   0.4249   0.1423   0.3956   0.1886   0.4635   0.2166   5.8370   1.5781   6.2678   1.6894 -0.4307270 2.311792 
1 1 1   31   13   37 o   5.7113   1.0980   0.3768   0.1307   0.2860   0.1786   0.4816   0.1919   4.9831   1.5907   6.4396   1.5142 -1.456469 2.196093 
1 1 1   31   13   38 o   14.710   0.4209   2.2066   0.1235   2.1680   0.1678   2.2522   0.1823   14.580   0.5755   14.840   0.6144 -0.2603149 0.8418100 
1 1 1   31   13   39 o   3.6298   0.9529   0.0470   0.1154   0.2706   0.1592  -0.2008   0.1676   4.8040   1.4974   2.4555   1.1791 2.348458 1.905876 
1 1 1   31   13   40 f   5.5002   0.9565   0.3538   0.1061   0.2651   0.1464   0.4519   0.1540   4.7298   1.4285   6.2705   1.2725 -1.540696 1.913067 
1 1 1   31   13   41 o   3.3094   0.9192   0.0585   0.0988  -0.0667   0.1374   0.1921   0.1420   2.5421   1.1695   4.0766   1.4184 -1.534519 1.838341 
1 1 1   31   13   42 o   9.7527   0.4677   0.9954   0.0911   1.0530   0.1287   0.9376   0.1289   10.049   0.6404   9.4565   0.6818 0.5922480 0.9353747 
1 1 1   31   13   43 o   2.6530   0.8288   0.0028   0.0868  -0.0264   0.1222   0.0325   0.1233   2.5004   1.1337   2.8055   1.2091 -0.3050692 1.657506 
1 1 1   31   13   44 o   5.2659   0.7785   0.3273   0.0793   0.3461   0.1120   0.3083   0.1124   5.4476   1.0659   5.0842   1.1349 0.3633852 1.556945 
1 1 1   31   13   45 o   6.8355   0.5583   0.5027   0.0763   0.4768   0.1054   0.5311   0.1105   6.6493   0.7926   7.0216   0.7866 -0.3723526 1.116678 
1 1 1   31   13   46 o   2.6530   0.8096   0.0237   0.0779   0.0141   0.1047   0.0356   0.1167   2.5381   1.1042   2.7680   1.1842 -0.2298093 1.619190 
1 1 1   31   13   47 o   3.4869   0.7506   0.1204   0.0692  -0.0074   0.0968   0.2544   0.0991   2.3360   1.0361   4.6379   1.0862 -2.301926 1.501127 
1 1 1   31   13   48 o   4.1679   0.7504   0.2055   0.0631   0.2320   0.0887   0.1785   0.0898   4.4655   1.0160   3.8703   1.1047 0.5951412 1.500899 
1 1 1   31   13   49 o   2.3244   0.6631   0.0016   0.0560   0.0928   0.0769  -0.1011   0.0816   2.9413   1.0418   1.7075   0.8206 1.233775 1.326192 
1 1 1   31   13   50 o   2.2978   0.6734   0.0274   0.0510   0.0403   0.0710   0.0136   0.0733   2.3933   0.9642   2.2024   0.9402 0.1908312 1.346777 
1 1 1   31   13   51 o   2.3150   0.6679   0.0335   0.0489   0.0366   0.0690   0.0304   0.0694   2.3392   0.9472   2.2908   0.9420 0.4834342E-01 1.335846 
1 1 1   31   13   52 o   2.2812   0.6466   0.0359   0.0448   0.0284   0.0613   0.0447   0.0657   2.1807   0.8893   2.3816   0.9390 -0.2009795 1.293274 
1 1 1   31   13   53 o   1.7649   0.5617  -0.0218   0.0419  -0.0381   0.0591  -0.0053   0.0595   1.6531   0.7631   1.8767   0.8244 -0.2236127 1.123325 
1 1 1   31   13   54 o   4.5314   0.3090   0.2069   0.0268   0.1990   0.0332   0.2218   0.0455   4.4222   0.3758   4.6407   0.4905 -0.2185035 0.6179335 
1 1 1   31   14    0 o   25.865   0.7932   6.7553   0.5779   6.7553   0.5779   6.7553   0.5779   25.865   1.1218   25.865   1.1218 0.000000 0.000000 
1 1 1   31   14    1 o   56.766   0.5310   32.335   0.6028   32.934   0.8623   31.762   0.8430   57.280   0.7527   56.252   0.7493 1.027416 1.062099 
1 1 1   31   14    2 o   38.441   0.6210   14.850   0.4772   14.746   0.6637   14.961   0.6866   38.305   0.8663   38.577   0.8900 -0.2725830 1.241978 
1 1 1   31   14    3 o   38.523   0.6050   14.914   0.4661   14.931   0.6615   14.896   0.6568   38.545   0.8581   38.501   0.8530 0.4418564E-01 1.209966 
1 1 1   31   14    4 o   23.316   0.8985   5.4902   0.4184   5.6086   0.6111   5.3858   0.5739   23.546   1.2977   23.085   1.2431 0.4615536 1.797035 
1 1 1   31   14    5 o   17.358   1.1016   3.0676   0.3820   3.1936   0.5358   2.9374   0.5448   17.730   1.5109   16.987   1.6036 0.7428913 2.203294 
1 1 1   31   14    6 f   46.575   0.5956   21.912   0.5508   20.723   0.8160   22.908   0.7465   45.392   0.8988   47.758   0.7816 -2.365925 1.191117 
1 1 1   31   14    7 o   30.223   0.7096   9.1841   0.4280   8.9537   0.5833   9.4527   0.6299   29.819   0.9781   30.627   1.0283 -0.8085880 1.419212 
1 1 1   31   14    8 o   20.324   0.9320   4.1914   0.3782   4.3699   0.5273   4.0025   0.5426   20.780   1.2688   19.868   1.3655 0.9114914 1.864013 
1 1 1   31   14    9 o   35.351   0.6610   12.571   0.4601   12.525   0.5998   12.637   0.7172   35.293   0.8498   35.410   1.0128 -0.1161690 1.322059 
1 1 1   31   14   10 f   21.354   0.8521   4.6105   0.3636   4.5735   0.5029   4.6509   0.5262   21.269   1.1823   21.439   1.2273 -0.1701336 1.704131 
1 1 1   31   14   11 o   14.847   1.1665   2.2532   0.3460   2.2556   0.4782   2.2506   0.5011   14.863   1.6088   14.831   1.6895 0.3219986E-01 2.333002 
1 1 1   31   14   12 f   30.541   0.6251   9.3758   0.3815   9.0746   0.5268   9.7082   0.5533   30.027   0.8771   31.054   0.8908 -1.027439 1.250185 
1 1 1   31   14   13 o   9.5483   1.6437   0.9799   0.3200   0.6294   0.4404   1.3720   0.4659   7.7729   2.4996   11.324   2.1352 -3.550802 3.287419 
1 1 1   31   14   14 o   9.2844   1.7465   0.9400   0.3317   1.0670   0.4739   0.8180   0.4644   9.8814   2.4150   8.6874   2.5237 1.193937 3.493045 
1 1 1   31   14   15 o   11.493   1.5160   1.3923   0.3407   1.5865   0.5014   1.2256   0.4644   12.355   2.0290   10.631   2.2530 1.724090 3.031955 
1 1 1   31   14   16 o   19.451   0.9104   3.8536   0.3531   3.7522   0.5156   3.9432   0.4845   19.195   1.3431   19.707   1.2293 -0.5115376 1.820724 
1 1 1   31   14   17 o   8.8002   1.8401   0.8415   0.3476   0.9952   0.5101   0.7083   0.4749   9.4685   2.6106   8.1318   2.5938 1.336675 3.680102 
1 1 1   31   14   18 o   7.6897   1.7560   0.6127   0.3313   0.9041   0.4443   0.2476   0.4973   9.0391   2.4119   6.3404   2.5529 2.698653 3.512041 
1 1 1   31   14   19 o   21.739   0.9163   4.8289   0.3976   4.4562   0.5586   5.2117   0.5661   20.873   1.3381   22.604   1.2522 -1.731407 1.832602 
1 1 1   31   14   20 o   19.770   0.9452   3.9804   0.3715   3.8095   0.4946   4.2016   0.5626   19.305   1.2811   20.235   1.3900 -0.9302731 1.890333 
1 1 1   31   14   21 o   9.0708   1.7618   0.9295   0.3326   1.0665   0.4607   0.7803   0.4807   9.7602   2.3787   8.3814   2.5995 1.378831 3.523545 
1 1 1   31   14   22 o   25.874   0.6232   6.7449   0.3182   6.6053   0.4156   6.9429   0.4949   25.574   0.8125   26.174   0.9453 -0.5999241 1.246486 
1 1 1   31   14   23 o   25.371   0.5744   6.4787   0.2897   6.2739   0.3861   6.7423   0.4381   24.926   0.7746   25.815   0.8485 -0.8889408 1.148848 
1 1 1   31   14   24 o   6.4402   1.5382   0.4280   0.2352   0.3692   0.3187   0.4983   0.3486   6.0707   2.1237   6.8097   2.2258 -0.7390161 3.076412 
1 1 1   31   14   25 o   27.532   0.4609   7.6459   0.2535   7.7456   0.3510   7.5372   0.3665   27.726   0.6329   27.338   0.6703 0.3881798 0.9218964 
1 1 1   31   14   26 o   7.1108   1.3823   0.5673   0.2060   0.6770   0.2828   0.4433   0.3006   7.8198   1.8371   6.4017   2.0660 1.418139 2.764656 
1 1 1   31   14   27 o   10.567   0.9292   1.1609   0.1956   1.1705   0.2656   1.1496   0.2891   10.633   1.2487   10.500   1.3764 0.1333265 1.858422 
1 1 1   31   14   28 o   16.867   0.5888   2.8960   0.1983   2.8994   0.2725   2.8923   0.2890   16.886   0.8070   16.847   0.8577 0.3871727E-01 1.177691 
1 1 1   31   14   29 o   13.771   0.6702   1.9480   0.1844   1.9794   0.2557   1.9140   0.2660   13.897   0.9201   13.645   0.9747 0.2518730 1.340425 
1 1 1   31   14   30 o   6.1354   1.3954   0.4087   0.1939   0.5448   0.3030   0.3144   0.2522   6.8334   2.0529   5.4374   1.8905 1.395968 2.790810 
1 1 1   31   14   31 o   9.3382   0.8879   0.9343   0.1630   1.0629   0.2232   0.7874   0.2385   10.092   1.1060   8.5839   1.3893 1.508512 1.775784 
1 1 1   31   14   32 o   6.7240   1.1668   0.5201   0.1575   0.6340   0.2235   0.4076   0.2222   7.5042   1.5418   5.9439   1.7516 1.560298 2.333509 
1 1 1   31   14   33 f   4.2809   1.2040   0.1361   0.1539   0.0841   0.2030   0.2065   0.2360   3.8841   1.6061   4.6776   1.7942 -0.7934933 2.408038 
1 1 1   31   14   34 o   4.1400   1.1310   0.1345   0.1381   0.0358   0.1919   0.2405   0.1990   3.5554   1.5198   4.7247   1.6754 -1.169266 2.262024 
1 1 1   31   14   35 o   6.1460   1.0876   0.4397   0.1330   0.4182   0.1792   0.4661   0.1984   5.9974   1.4973   6.2947   1.5779 -0.2972655 2.175226 
1 1 1   31   14   36 f   5.8158   1.0365   0.3922   0.1208   0.3356   0.1648   0.4580   0.1777   5.3506   1.4872   6.2811   1.4442 -0.9305067 2.073017 
1 1 1   31   14   37 o   3.6443   1.0187   0.0668   0.1178  -0.0556   0.1573   0.2226   0.1776   2.8251   1.2828   4.4635   1.5829 -1.638402 2.037457 
1 1 1   31   14   38 o   7.5254   0.7221   0.6135   0.1078   0.6794   0.1504   0.5437   0.1547   7.9843   0.9417   7.0665   1.0949 0.9178262 1.444155 
1 1 1   31   14   39 o   4.9467   0.9610   0.2964   0.1004   0.3626   0.1389   0.2241   0.1453   5.5534   1.2766   4.3400   1.4368 1.213475 1.921993 
1 1 1   31   14   40 o   12.470   0.3750   1.5972   0.0935   1.5148   0.1296   1.6864   0.1349   12.133   0.5341   12.807   0.5267 -0.6737356 0.7500890 
1 1 1   31   14   41 o   11.578   0.3918   1.3888   0.0907   1.3612   0.1264   1.4180   0.1302   11.461   0.5516   11.694   0.5565 -0.2328119 0.7835426 
1 1 1   31   14   42 o   3.1057   0.8756   0.0862   0.0825   0.0579   0.1143   0.1170   0.1192   2.8876   1.2003   3.3238   1.2752 -0.4361722 1.751214 
1 1 1   31   14   43 o   10.052   0.3800   1.0505   0.0760   0.9311   0.1077   1.1688   0.1072   9.4603   0.5691   10.644   0.5036 -1.183624 0.7599060 
1 1 1   31   14   44 o   6.8549   0.4991   0.4993   0.0682   0.4555   0.0958   0.5445   0.0972   6.5333   0.7333   7.1765   0.6771 -0.6431041 0.9981619 
1 1 1   31   14   45 f   4.8576   0.6805   0.2696   0.0638   0.2683   0.0903   0.2709   0.0900   4.8428   0.9670   4.8725   0.9578 -0.2970886E-01 1.361069 
1 1 1   31   14   46 o   2.5568   0.7758   0.0233   0.0710   0.0190   0.0970   0.0283   0.1043   2.4936   1.0736   2.6199   1.1202 -0.1263378 1.551612 
1 1 1   31   14   47 o   2.5212   0.7328   0.0399   0.0596   0.0541   0.0845   0.0259   0.0840   2.6322   1.0555   2.4102   1.0168 0.2220452 1.465564 
1 1 1   31   14   48 o   3.3848   0.7343   0.1286   0.0548   0.0976   0.0727   0.1695   0.0835   2.9782   1.0165   3.7914   1.0598 -0.8131521 1.468530 
1 1 1   31   14   49 o   3.1356   0.7399   0.1105   0.0549   0.1272   0.0770   0.0934   0.0782   3.3179   1.0426   2.9533   1.0500 0.3646369 1.479718 
1 1 1   31   14   50 o   2.4928   0.6606   0.0523   0.0466   0.0890   0.0659   0.0156   0.0659   2.8583   0.9680   2.1273   0.8993 0.7310240 1.321279 
1 1 1   31   14   51 o   2.6987   0.6247   0.0720   0.0422   0.0244   0.0589   0.1226   0.0607   2.1149   0.8684   3.2825   0.8981 -1.167665 1.249305 
1 1 1   31   14   52 o   2.7341   0.6054   0.0812   0.0379   0.1068   0.0533   0.0549   0.0540   3.0808   0.8419   2.3874   0.8701 0.6933203 1.210722 
1 1 1   31   14   53 o   3.2148   0.5226   0.1141   0.0329   0.1091   0.0454   0.1196   0.0477   3.1416   0.7353   3.2881   0.7427 -0.1465089 1.045102 
1 1 1   31   15    0 o   37.578   0.5648   14.179   0.5997   14.179   0.5997   14.179   0.5997   37.578   0.7987   37.578   0.7987 0.000000 0.000000 
1 1 1   31   15    1 o   28.324   0.6669   8.0831   0.3778   8.1234   0.5371   8.0437   0.5315   28.393   0.9458   28.254   0.9406 0.1385632 1.333882 
1 1 1   31   15    2 o   12.283   1.4255   1.5858   0.3417   1.6721   0.4767   1.4946   0.4900   12.740   1.8708   11.826   2.1513 0.9145775 2.850984 
1 1 1   31   15    3 o   21.054   0.8777   4.5070   0.3679   4.2940   0.5382   4.6940   0.5042   20.570   1.3082   21.538   1.1705 -0.9683590 1.755349 
1 1 1   31   15    4 o   29.324   0.6508   8.6631   0.3817   8.5129   0.5392   8.8138   0.5403   29.067   0.9275   29.580   0.9132 -0.5125904 1.301647 
1 1 1   31   15    5 o   28.400   0.6628   8.1243   0.3764   7.9120   0.5255   8.3480   0.5393   28.019   0.9377   28.781   0.9369 -0.7619228 1.325581 
1 1 1   31   15    6 o   33.310   0.6160   11.172   0.4101   11.164   0.5907   11.180   0.5698   33.294   0.8871   33.326   0.8549 -0.3252411E-01 1.231982 
1 1 1   31   15    7 o   17.007   1.0009   2.9447   0.3396   3.2357   0.4872   2.6696   0.4736   17.835   1.3658   16.180   1.4636 1.655470 2.001877 
1 1 1   31   15    8 o   22.756   0.7737   5.2433   0.3515   4.9039   0.4978   5.5810   0.4965   22.012   1.1308   23.500   1.0564 -1.488525 1.547442 
1 1 1   31   15    9 o   28.739   0.6761   8.3394   0.3881   8.4662   0.5371   8.2008   0.5613   28.975   0.9269   28.502   0.9846 0.4729805 1.352237 
1 1 1   31   15   10 o   16.323   1.1171   2.6827   0.3612   2.3739   0.4726   3.1159   0.5599   15.222   1.5525   17.424   1.6066 -2.202403 2.234167 
1 1 1   31   15   11 o   6.2089   1.7275   0.2685   0.3140   0.2654   0.4458   0.2716   0.4424   6.2051   2.4457   6.2126   2.4403 -0.7527828E-02 3.454947 
1 1 1   31   15   12 o   18.127   0.8752   3.3431   0.3167   3.6044   0.4517   3.0903   0.4443   18.834   1.1991   17.421   1.2753 1.413048 1.750442 
1 1 1   31   15   13 o   26.375   0.6367   7.0204   0.3357   6.7740   0.4697   7.2778   0.4800   25.901   0.9068   26.850   0.8939 -0.9496365 1.273317 
1 1 1   31   15   14 o   16.048   1.0807   2.6445   0.3417   2.6143   0.4458   2.6876   0.5322   15.975   1.3952   16.121   1.6507 -0.1458225 2.161320 
1 1 1   31   15   15 o   21.354   0.8070   4.6441   0.3411   4.6811   0.4522   4.5951   0.5194   21.480   1.0527   21.228   1.2235 0.2516880 1.614028 
1 1 1   31   15   16 o   8.6364   1.7114   0.8178   0.3063   0.7077   0.4077   0.9606   0.4643   8.0178   2.3756   9.2549   2.4641 -1.237035 3.422765 
1 1 1   31   15   17 o   12.034   1.3408   1.5592   0.3092   1.6703   0.4121   1.4161   0.4678   12.687   1.6240   11.382   2.1340 1.305720 2.681661 
1 1 1   31   15   18 o   30.017   0.6127   9.1228   0.3672   9.6699   0.5177   8.5688   0.5210   30.935   0.8368   29.099   0.8952 1.836250 1.225367 
1 1 1   31   15   19 o   12.434   1.1332   1.6245   0.2783   1.8723   0.3887   1.3641   0.3985   13.462   1.4437   11.406   1.7471 2.056063 2.266464 
1 1 1   31   15   20 o   6.3713   1.5878   0.4005   0.2546   0.2992   0.3598   0.5022   0.3604   5.8850   2.2275   6.8575   2.2634 -0.9725184 3.175607 
1 1 1   31   15   21 o   10.602   1.1245   1.1768   0.2370   1.1844   0.3193   1.1676   0.3538   10.667   1.4966   10.538   1.6787 0.1292210 2.248997 
1 1 1   31   15   22 o   15.441   0.7937   2.4415   0.2451   2.3876   0.3426   2.4980   0.3507   15.267   1.1220   15.615   1.1229 -0.3486557 1.587411 
1 1 1   31   15   23 o   22.488   0.5513   5.1163   0.2478   5.2764   0.3569   4.9672   0.3444   22.826   0.7817   22.149   0.7774 0.6772404 1.102512 
1 1 1   31   15   24 o   13.817   0.8236   1.9705   0.2272   2.0767   0.3197   1.8620   0.3230   14.208   1.1251   13.427   1.2030 0.7813530 1.647114 
1 1 1   31   15   25 o   14.344   0.6840   2.0983   0.1958   1.9332   0.2677   2.2883   0.2872   13.738   0.9742   14.951   0.9605 -1.213575 1.368086 
1 1 1   31   15   26 o   10.432   0.8902   1.1336   0.1853   1.0763   0.2512   1.2019   0.2744   10.152   1.2369   10.712   1.2807 -0.5594540 1.780488 
1 1 1   31   15   27 o   14.891   0.6109   2.2628   0.1815   2.1702   0.2468   2.3719   0.2679   14.567   0.8472   15.215   0.8804 -0.6482353 1.221823 
1 1 1   31   15   28 f   16.208   0.5395   2.6811   0.1744   2.7048   0.2389   2.6541   0.2553   16.296   0.7329   16.119   0.7919 0.1778126 1.079012 
1 1 1   31   15   29 o   5.4349   1.2527   0.3271   0.1603   0.4164   0.2228   0.2313   0.2307   6.0202   1.7478   4.8495   1.7950 1.170780 2.505367 
1 1 1   31   15   30 o   6.3491   1.1576   0.4562   0.1541   0.2837   0.2104   0.6556   0.2263   5.0806   1.7294   7.6177   1.5392 -2.537114 2.315170 
1 1 1   31   15   31 f   4.6054   1.1951   0.2160   0.1444   0.2265   0.1998   0.2046   0.2090   4.6569   1.6763   4.5539   1.7038 0.1030135 2.390208 
1 1 1   31   15   32 o   3.9203   1.1234   0.1092   0.1370   0.1234   0.1891   0.0935   0.1988   3.9705   1.5839   3.8702   1.5935 0.1003242 2.246755 
1 1 1   31   15   33 o   6.3954   1.0022   0.4748   0.1281   0.5839   0.1750   0.3491   0.1878   7.3529   1.1903   5.4379   1.6128 1.915007 2.004491 
1 1 1   31   15   34 o   7.5877   0.8567   0.6351   0.1260   0.7289   0.1799   0.5449   0.1766   8.2407   1.0917   6.9348   1.3206 1.305876 1.713401 
1 1 1   31   15   35 o   8.0210   0.7301   0.6958   0.1152   0.8246   0.1620   0.5641   0.1638   8.8358   0.9169   7.2061   1.1364 1.629674 1.460196 
1 1 1   31   15   36 o   4.5807   1.0333   0.2452   0.1089   0.1855   0.1528   0.3069   0.1552   4.1021   1.4669   5.0594   1.4556 -0.9573069 2.066522 
1 1 1   31   15   37 o   7.2876   0.7166   0.5823   0.1031   0.6075   0.1377   0.5501   0.1556   7.5238   0.9152   7.0514   1.1031 0.4724784 1.433298 
1 1 1   31   15   38 f   6.6573   0.6906   0.4878   0.0915   0.5210   0.1273   0.4523   0.1317   6.9262   0.9190   6.3885   1.0309 0.5376315 1.381103 
1 1 1   31   15   39 o   5.8838   0.7732   0.4022   0.0884   0.4502   0.1232   0.3512   0.1270   6.3664   0.9677   5.4013   1.2061 0.9650755 1.546348 
1 1 1   31   15   40 o   3.0326   0.8768   0.0750   0.0845   0.0690   0.1176   0.0814   0.1214   2.9810   1.2262   3.0841   1.2535 -0.1030824 1.753508 
1 1 1   31   15   41 o   3.5258   0.8779   0.1424   0.0793   0.0908   0.1142   0.1905   0.1103   3.1100   1.2339   3.9417   1.2491 -0.8316436 1.755784 
1 1 1   31   15   42 o   5.8671   0.5982   0.3755   0.0700   0.3431   0.0990   0.4079   0.0989   5.5910   0.8849   6.1432   0.8050 -0.5521884 1.196331 
1 1 1   31   15   43 o   2.5815   0.7780   0.0275   0.0705   0.0398   0.1041   0.0172   0.0959   2.6913   1.1336   2.4717   1.0658 0.2195933 1.555953 
1 1 1   31   15   44 o   4.7103   0.6821   0.2541   0.0621   0.2465   0.0875   0.2619   0.0882   4.6296   0.9753   4.7910   0.9540 -0.1613255 1.364287 
1 1 1   31   15   45 o   5.0157   0.5927   0.2760   0.0581   0.2544   0.0805   0.2996   0.0839   4.7625   0.8784   5.2688   0.7961 -0.5062938 1.185466 
1 1 1   31   15   46 o   2.4028   0.7210   0.0236   0.0598   0.0297   0.0782   0.0149   0.0927   2.3800   0.9914   2.4257   1.0470 -0.4571986E-01 1.441929 
1 1 1   31   15   47 o   4.8309   0.5289   0.2503   0.0494   0.2059   0.0670   0.3030   0.0731   4.3105   0.8076   5.3512   0.6833 -1.040626 1.057861 
1 1 1   31   15   48 f   2.5532   0.6876   0.0561   0.0502   0.0852   0.0698   0.0250   0.0722   2.8290   0.9937   2.2775   0.9506 0.5515065 1.375213 
1 1 1   31   15   49 o   1.9404   0.6072  -0.0324   0.0491  -0.0875   0.0667   0.0327   0.0725   1.5370   0.7395   2.3438   0.9633 -0.8067791 1.214465 
1 1 1   31   15   50 o   1.9800   0.6075  -0.0007   0.0451   0.0179   0.0634  -0.0199   0.0642   2.1147   0.8873   1.8453   0.8299 0.2694016 1.214915 
1 1 1   31   15   51 o   2.1894   0.6033   0.0336   0.0398   0.0031   0.0583   0.0603   0.0544   1.9226   0.8300   2.4562   0.8757 -0.5336187 1.206571 
1 1 1   31   16    0 o   9.6864   1.8571   1.1502   0.4390   1.1502   0.4390   1.1502   0.4390   9.6864   2.6263   9.6864   2.6263 0.000000 0.000000 
1 1 1   31   16    1 o   9.9448   1.5438   1.0789   0.3002   1.3327   0.4337   0.8454   0.4160   11.128   2.0234   8.7615   2.3322 2.366586 3.087593 
1 1 1   31   16    2 f   5.0879   1.5640  -0.1303   0.3075   0.1995   0.4633  -0.3899   0.4111   6.0282   2.4491   4.1477   1.9459 1.880546 3.128019 
1 1 1   31   16    3 o   27.825   0.6094   7.8106   0.3391   7.8367   0.4818   7.7849   0.4774   27.870   0.8644   27.779   0.8593 0.9068489E-01 1.218861 
1 1 1   31   16    4 o   19.325   0.8153   3.7889   0.3147   4.0787   0.4538   3.5204   0.4368   20.041   1.1321   18.608   1.1737 1.432573 1.630681 
1 1 1   31   16    5 o   8.1214   1.6913   0.7069   0.3036   0.9660   0.4372   0.4656   0.4218   9.3409   2.3424   6.9019   2.4403 2.439029 3.382648 
1 1 1   31   16    6 o   9.6423   1.6350   1.0191   0.3144   1.2909   0.4604   0.7815   0.4303   10.869   2.1945   8.4152   2.4244 2.454210 3.270089 
1 1 1   31   16    7 o   9.3361   1.5980   0.9613   0.2985   1.1929   0.4283   0.7426   0.4162   10.459   2.1217   8.2134   2.3900 2.245499 3.195920 
1 1 1   31   16    8 o   14.808   1.0404   2.2508   0.3078   2.1382   0.4246   2.3754   0.4468   14.418   1.4726   15.198   1.4700 -0.7795658 2.080748 
1 1 1   31   16    9 o   6.0082   1.6818   0.2304   0.3102   0.4034   0.4099  -0.0017   0.4746   6.5742   2.3973   5.4422   2.3594 1.131980 3.363590 
1 1 1   31   16   10 o   30.630   0.5839   9.4713   0.3559   9.4785   0.4797   9.4625   0.5306   30.658   0.7824   30.603   0.8670 0.5504227E-01 1.167830 
1 1 1   31   16   11 o   35.019   0.6104   12.461   0.4178   12.731   0.5401   12.058   0.6593   35.536   0.7599   34.502   0.9555 1.033840 1.220789 
1 1 1   31   16   12 o   22.307   0.7644   5.0846   0.3358   5.2075   0.4414   4.9159   0.5174   22.664   0.9738   21.951   1.1785 0.7130508 1.528802 
1 1 1   31   16   13 o   16.886   0.9442   3.0032   0.3098   3.4006   0.4122   2.4875   0.4696   18.266   1.1283   15.505   1.5142 2.760559 1.888393 
1 1 1   31   16   14 o   9.2451   1.4595   0.9318   0.2633   0.7663   0.3550   1.1341   0.3925   8.3057   2.1276   10.185   1.9984 -1.878822 2.918977 
1 1 1   31   16   15 o   9.0412   1.4201   0.9042   0.2493   0.9259   0.3358   0.8776   0.3720   9.2056   1.8888   8.8769   2.1213 0.3287449 2.840287 
1 1 1   31   16   16 o   11.649   1.0515   1.4152   0.2437   1.4803   0.3337   1.3408   0.3568   11.964   1.3948   11.335   1.5740 0.6288166 2.103079 
1 1 1   31   16   17 o   15.130   0.8203   2.3601   0.2464   2.5018   0.3360   2.1950   0.3625   15.651   1.0733   14.609   1.2408 1.042113 1.640575 
1 1 1   31   16   18 o   6.1858   1.4745   0.4002   0.2162   0.3864   0.2993   0.4153   0.3126   6.0925   2.0624   6.2790   2.1078 -0.1864581 2.948945 
1 1 1   31   16   19 o   20.642   0.5417   4.3102   0.2234   4.2734   0.3086   4.3507   0.3238   20.554   0.7508   20.729   0.7811 -0.1755276 1.083425 
1 1 1   31   16   20 o   4.7433   1.3492   0.1279   0.2010   0.2330   0.2758   0.0086   0.2937   5.1735   1.9524   4.3131   1.8627 0.8604326 2.698405 
1 1 1   31   16   21 o   9.9232   1.0296   1.0344   0.2042   0.9969   0.2844   1.0744   0.2935   9.7361   1.4604   10.110   1.4516 -0.3741283 2.059121 
1 1 1   31   16   22 f   7.1633   1.3718   0.5845   0.2017   0.6308   0.2874   0.5395   0.2831   7.4426   1.9190   6.8840   1.9608 0.5586801 2.743608 
1 1 1   31   16   23 o   5.8375   1.3782   0.3691   0.1917   0.4552   0.2706   0.2824   0.2715   6.3356   1.9473   5.3393   1.9509 0.9962835 2.756444 
1 1 1   31   16   24 o   8.9776   1.0719   0.8608   0.1866   0.7190   0.2477   1.0467   0.2836   8.0443   1.5964   9.9109   1.4308 -1.866616 2.143703 
1 1 1   31   16   25 o   12.795   0.7567   1.7038   0.1926   1.9273   0.2752   1.4892   0.2696   13.645   1.0082   11.944   1.1286 1.701929 1.513386 
1 1 1   31   16   26 o   5.3647   1.3343   0.3070   0.1795   0.2379   0.2538   0.3762   0.2540   4.9695   1.8738   5.7599   1.9001 -0.7903986 2.668621 
1 1 1   31   16   27 o   7.5098   1.1449   0.6458   0.1668   0.6093   0.2425   0.6785   0.2298   7.2579   1.6990   7.7616   1.5350 -0.5037508 2.289710 
1 1 1   31   16   28 o   7.1041   1.0700   0.5787   0.1472   0.6356   0.2016   0.5137   0.2156   7.5549   1.3859   6.6532   1.6306 0.9016476 2.139981 
1 1 1   31   16   29 o   3.9826   1.1578   0.1002   0.1482   0.1213   0.2164   0.0817   0.2034   4.1162   1.6733   3.8490   1.6005 0.2672119 2.315562 
1 1 1   31   16   30 o   8.1041   0.8542   0.7252   0.1325   0.8407   0.1834   0.5991   0.1916   8.9160   1.0285   7.2922   1.3640 1.623752 1.708336 
1 1 1   31   16   31 o   4.3548   1.0277   0.1461   0.1300  -0.1035   0.1834   0.3983   0.1843   2.9079   1.3428   5.8017   1.5561 -2.893776 2.055399 
1 1 1   31   16   32 o   4.6337   1.0850   0.2382   0.1195   0.1631   0.1626   0.3267   0.1764   4.0279   1.5035   5.2394   1.5648 -1.211564 2.170000 
1 1 1   31   16   33 o   9.7500   0.5874   1.0016   0.1138   1.0675   0.1561   0.9268   0.1662   10.125   0.7708   9.3746   0.8866 0.7508383 1.174835 
1 1 1   31   16   34 o   4.7831   1.0307   0.2755   0.1076   0.2911   0.1450   0.2564   0.1606   4.9368   1.4023   4.6293   1.5108 0.3075094 2.061320 
1 1 1   31   16   35 o   11.151   0.4649   1.2922   0.1037   1.3038   0.1471   1.2806   0.1462   11.202   0.6565   11.101   0.6585 0.1012392 0.9298397 
1 1 1   31   16   36 o   13.740   0.3659   1.9408   0.1005   2.0230   0.1428   1.8602   0.1414   14.034   0.5088   13.446   0.5260 0.5884771 0.7318050 
1 1 1   31   16   37 o   2.9749   0.8846   0.0492   0.0908   0.0015   0.1259   0.1011   0.1312   2.6713   1.1837   3.2785   1.3150 -0.6072240 1.769298 
1 1 1   31   16   38 o   5.4728   0.8353   0.3582   0.0881   0.3423   0.1168   0.3792   0.1342   5.3728   1.1235   5.5728   1.2364 -0.1999798 1.670583 
1 1 1   31   16   39 o   6.2107   0.6261   0.4241   0.0776   0.4522   0.1091   0.3954   0.1103   6.4429   0.8468   5.9785   0.9223 0.4643540 1.252107 
1 1 1   31   16   40 o   2.9405   0.8356   0.0638   0.0765   0.1211   0.1143   0.0173   0.1029   3.3401   1.2581   2.5408   1.1001 0.7993155 1.671208 
1 1 1   31   16   41 o   4.6892   0.7164   0.2544   0.0671   0.3348   0.0959   0.1772   0.0940   5.5327   0.8670   3.8457   1.1407 1.686953 1.432782 
1 1 1   31   16   42 f   3.2398   0.7931   0.1160   0.0640   0.0803   0.0899   0.1527   0.0911   2.8890   1.1077   3.5907   1.1353 -0.7016852 1.586166 
1 1 1   31   16   43 o   2.4873   0.7514   0.0228   0.0661   0.0267   0.0972   0.0195   0.0902   2.5457   1.0848   2.4289   1.0401 0.1167500 1.502828 
1 1 1   31   16   44 f   2.5103   0.7231   0.0357   0.0589  -0.0038   0.0824   0.0770   0.0842   2.1943   0.9668   2.8264   1.0755 -0.6321416 1.446175 
1 1 1   31   16   45 o   2.4869   0.6923   0.0348   0.0543  -0.0202   0.0749   0.0955   0.0788   1.9964   0.8974   2.9774   1.0543 -0.9809954 1.384516 
1 1 1   31   16   46 o   2.1655   0.6618  -0.0072   0.0535  -0.0459   0.0705   0.0455   0.0822   1.7898   0.8289   2.5412   1.0319 -0.7513554 1.323532 
1 1 1   31   16   47 o   3.1066   0.6732   0.1095   0.0458   0.1072   0.0644   0.1120   0.0651   3.0761   0.9509   3.1371   0.9532 -0.6095719E-01 1.346424 
1 1 1   31   16   48 o   2.7511   0.6413   0.0824   0.0413   0.0941   0.0571   0.0696   0.0597   2.9015   0.8953   2.6006   0.9184 0.3008831 1.282609 
1 1 1   31   16   49 o   2.6169   0.6263   0.0728   0.0390   0.0746   0.0554   0.0709   0.0550   2.6411   0.8872   2.5927   0.8842 0.4846048E-01 1.252561 
1 1 1   31   16   50 o   2.1393   0.6191   0.0261   0.0421   0.0240   0.0612   0.0280   0.0581   2.1400   0.8830   2.1386   0.8680 0.1305342E-02 1.238208 
1 1 1   31   17    0 o   19.696   0.7829   3.9514   0.4333   3.9514   0.4333   3.9514   0.4333   19.696   1.1073   19.696   1.1073 0.000000 0.000000 
1 1 1   31   17    1 o   30.007   0.6072   9.1224   0.3635   8.7726   0.5260   9.4424   0.5030   29.442   0.8932   30.573   0.8227 -1.130800 1.214374 
1 1 1   31   17    2 o   6.8418   1.6358   0.4606   0.2796   0.6984   0.3948   0.2213   0.3962   7.9369   2.3338   5.7468   2.2927 2.190111 3.271519 
1 1 1   31   17    3 o   30.170   0.6020   9.2132   0.3627   9.4278   0.5033   8.9814   0.5232   30.547   0.8239   29.794   0.8780 0.7526779 1.204037 
1 1 1   31   17    4 o   11.767   1.3198   1.5192   0.2916   1.9356   0.4065   1.0776   0.4186   13.681   1.4856   9.8537   2.1818 3.827638 2.639565 
1 1 1   31   17    5 o   7.7258   1.6677   0.6673   0.2890   0.8148   0.3818   0.4695   0.4422   8.5444   2.2161   6.9072   2.4929 1.637167 3.335484 
1 1 1   31   17    6 o   11.710   1.2750   1.4414   0.2979   1.4249   0.4069   1.4605   0.4374   11.656   1.7453   11.764   1.8590 -0.1078987 2.549919 
1 1 1   31   17    7 o   6.1563   1.5968   0.2891   0.2738   0.0298   0.3728   0.5928   0.4035   4.9299   2.1130   7.3827   2.3945 -2.452845 3.193500 
1 1 1   31   17    8 o   10.562   1.4662   1.2421   0.2988   1.3893   0.3969   1.0496   0.4540   11.502   1.7251   9.6213   2.3714 1.880951 2.932476 
1 1 1   31   17    9 o   5.4563   1.5223   0.0342   0.2746  -0.3332   0.3651   0.5130   0.4167   3.9078   1.8334   7.0049   2.4306 -3.097170 3.044516 
1 1 1   31   17   10 o   6.5377   1.6251   0.4156   0.2665   0.2823   0.3587   0.5798   0.3981   5.7925   2.2148   7.2828   2.3788 -1.490311 3.250195 
1 1 1   31   17   11 o   42.652   0.4706   18.345   0.3965   18.364   0.5216   18.318   0.6102   42.706   0.6107   42.598   0.7162 0.1082153 0.9412051 
1 1 1   31   17   12 o   22.675   0.5814   5.2101   0.2633   5.2586   0.3644   5.1571   0.3810   22.793   0.7994   22.556   0.8446 0.2367897 1.162866 
1 1 1   31   17   13 o   5.3550   1.4822   0.2191   0.2301   0.2278   0.3110   0.2086   0.3420   5.3246   2.0556   5.3854   2.1359 -0.6075001E-01 2.964334 
1 1 1   31   17   14 o   9.0778   1.2775   0.8964   0.2229   0.8153   0.2982   0.9992   0.3355   8.6111   1.7906   9.5446   1.8226 -0.9335279 2.555032 
1 1 1   31   17   15 o   15.494   0.6870   2.4470   0.2126   2.3997   0.2921   2.5004   0.3101   15.341   0.9519   15.647   0.9908 -0.3058128 1.373959 
1 1 1   31   17   16 o   17.669   0.6038   3.1600   0.2128   2.9856   0.2880   3.3698   0.3158   17.139   0.8401   18.199   0.8676 -1.059608 1.207621 
1 1 1   31   17   17 o   5.1325   1.3703   0.2277   0.1961   0.3099   0.2712   0.1376   0.2838   5.5317   1.9566   4.7333   1.9191 0.7984037 2.740664 
1 1 1   31   17   18 o   4.0969   1.2488   0.0054   0.1887   0.0908   0.2626  -0.0857   0.2712   4.3938   1.8224   3.8000   1.7077 0.5938275 2.497513 
1 1 1   31   17   19 o   24.713   0.4332   6.1827   0.2138   6.4776   0.3005   5.8804   0.3043   25.319   0.5935   24.108   0.6312 1.211580 0.8664171 
1 1 1   31   17   20 o   12.822   0.7033   1.6847   0.1791   1.4297   0.2439   1.9832   0.2639   11.759   1.0371   13.886   0.9502 -2.127134 1.406575 
1 1 1   31   17   21 o   13.957   0.6407   1.9939   0.1785   1.8528   0.2441   2.1561   0.2616   13.427   0.9091   14.487   0.9030 -1.060049 1.281395 
1 1 1   31   17   22 o   5.8686   1.2811   0.3905   0.1655   0.3520   0.2291   0.4325   0.2393   5.6014   1.8030   6.1357   1.8206 -0.5343375 2.562284 
1 1 1   31   17   23 o   5.7150   1.2700   0.3736   0.1619   0.3916   0.2234   0.3538   0.2349   5.8386   1.7643   5.5914   1.8274 0.2471547 2.540075 
1 1 1   31   17   24 o   4.5559   1.2291   0.1769   0.1615   0.0658   0.2283   0.2881   0.2285   3.9725   1.6762   5.1393   1.7982 -1.166787 2.458259 
1 1 1   31   17   25 f   7.8598   1.0027   0.6810   0.1538   0.6057   0.2114   0.7659   0.2243   7.3079   1.4981   8.4118   1.3333 -1.103874 2.005448 
1 1 1   31   17   26 o   3.8093   1.1369   0.0642   0.1486   0.0692   0.2097   0.0591   0.2107   3.8295   1.6107   3.7890   1.6050 0.4050016E-01 2.273816 
1 1 1   31   17   27 o   5.1890   1.2003   0.3112   0.1431   0.2809   0.1940   0.3474   0.2121   4.9580   1.6603   5.4199   1.7338 -0.4618716 2.400548 
1 1 1   31   17   28 o   6.7860   1.1102   0.5534   0.1488   0.4379   0.2198   0.6512   0.2022   6.0010   1.7337   7.5710   1.3873 -1.570009 2.220476 
1 1 1   31   17   29 o   6.0549   1.0899   0.4372   0.1349   0.3295   0.1902   0.5460   0.1912   5.2483   1.6368   6.8615   1.4395 -1.613261 2.179745 
1 1 1   31   17   30 o   5.4149   1.0827   0.3489   0.1224   0.3899   0.1798   0.3134   0.1672   5.6985   1.5406   5.1313   1.5216 0.5671196 2.165372 
1 1 1   31   17   31 o   4.5219   1.0828   0.2387   0.1199   0.2987   0.1631   0.1683   0.1767   4.9811   1.5082   4.0627   1.5541 0.9183702 2.165651 
1 1 1   31   17   32 o   13.220   0.3983   1.7976   0.1051   1.8476   0.1450   1.7422   0.1525   13.429   0.5399   13.012   0.5859 0.4163895 0.7966675 
1 1 1   31   17   33 o   6.4116   0.7920   0.4681   0.0985   0.5280   0.1383   0.4066   0.1402   6.9414   0.9963   5.8818   1.2314 1.059545 1.583926 
1 1 1   31   17   34 o   6.7482   0.6992   0.5031   0.0941   0.4878   0.1276   0.5215   0.1393   6.6552   0.9586   6.8411   1.0183 -0.1858745 1.398499 
1 1 1   31   17   35 o   4.8887   0.8686   0.2955   0.0904   0.4283   0.1292   0.1681   0.1266   6.0373   1.1112   3.7400   1.3353 2.297232 1.737248 
1 1 1   31   17   36 o   11.803   0.3569   1.4315   0.0839   1.3800   0.1124   1.4961   0.1260   11.579   0.4852   12.028   0.5236 -0.4490776 0.7138949 
1 1 1   31   17   37 o   5.8611   0.6800   0.3876   0.0776   0.4192   0.1090   0.3551   0.1105   6.1814   0.8820   5.5408   1.0352 0.6405764 1.359941 
1 1 1   31   17   38 o   2.8132   0.7881   0.0190   0.0759  -0.1000   0.1037   0.1565   0.1114   1.9976   0.9510   3.6288   1.2571 -1.631246 1.576258 
1 1 1   31   17   39 o   3.4690   0.8506   0.1394   0.0719   0.1483   0.1068   0.1319   0.0974   3.5512   1.2303   3.3869   1.1748 0.1642516 1.701149 
1 1 1   31   17   40 o   3.6411   0.8158   0.1576   0.0667   0.1682   0.0949   0.1473   0.0937   3.7473   1.1535   3.5350   1.1538 0.2123637 1.631504 
1 1 1   31   17   41 o   2.3354   0.7197   0.0043   0.0636  -0.0135   0.0895   0.0225   0.0904   2.2194   0.9896   2.4513   1.0452 -0.2319148 1.439355 
1 1 1   31   17   42 o   2.5539   0.7509   0.0385   0.0632   0.0481   0.0830   0.0253   0.0975   2.5691   1.0393   2.5386   1.0840 0.3050208E-01 1.501730 
1 1 1   31   17   43 o   2.1384   0.6741  -0.0140   0.0586  -0.0128   0.0858  -0.0151   0.0801   2.1803   0.9708   2.0964   0.9355 0.8386254E-01 1.348203 
1 1 1   31   17   44 o   4.1832   0.5981   0.1926   0.0492   0.1562   0.0673   0.2343   0.0720   3.6965   0.9142   4.6699   0.7714 -0.9733860 1.196103 
1 1 1   31   17   45 o   2.5608   0.6546   0.0561   0.0469   0.1071   0.0658   0.0033   0.0670   3.0755   0.9633   2.0461   0.8866 1.029354 1.309159 
1 1 1   31   17   46 o   1.8222   0.5843  -0.0351   0.0473   0.0039   0.0666  -0.0748   0.0672   2.0461   0.8855   1.5982   0.7624 0.4478735 1.168506 
1 1 1   31   17   47 o   2.9639   0.6358   0.0984   0.0410   0.0889   0.0574   0.1083   0.0587   2.8339   0.9014   3.0940   0.8968 -0.2600806 1.271518 
1 1 1   31   17   48 o   2.1397   0.6054   0.0272   0.0400   0.0053   0.0550   0.0517   0.0583   1.8932   0.8117   2.3861   0.8985 -0.4928322 1.210865 
1 1 1   31   18    0 o   4.9980   1.8540   0.3938   0.3420   0.3938   0.3420   0.3938   0.3420   4.9980   2.6219   4.9980   2.6219 0.000000 0.000000 
1 1 1   31   18    1 o   7.6733   1.5509   0.6625   0.2521   0.7793   0.3587   0.5486   0.3545   8.3020   2.1454   7.0446   2.2403 1.257459 3.101873 
1 1 1   31   18    2 o   7.5893   1.5378   0.6462   0.2475   0.7630   0.3541   0.5345   0.3461   8.2171   2.1354   6.9615   2.2136 1.255622 3.075684 
1 1 1   31   18    3 o   14.879   0.8707   2.2809   0.2591   2.3026   0.3702   2.2601   0.3626   14.946   1.2386   14.812   1.2240 0.1333828 1.741335 
1 1 1   31   18    4 o   22.428   0.5931   5.1038   0.2657   5.1383   0.3676   5.0660   0.3846   22.516   0.8162   22.341   0.8607 0.1757984 1.186165 
1 1 1   31   18    5 o   6.7785   1.5802   0.4945   0.2483   0.4260   0.3363   0.5765   0.3680   6.3683   2.1859   7.1887   2.2824 -0.8203831 3.160312 
1 1 1   31   18    6 o   11.557   1.1793   1.4539   0.2584   1.7803   0.3611   1.1112   0.3699   13.084   1.3798   10.030   1.9129 3.054603 2.358568 
1 1 1   31   18    7 o   27.957   0.5263   7.8793   0.2925   7.6511   0.3905   8.1709   0.4415   27.512   0.7098   28.401   0.7773 -0.8888645 1.052600 
1 1 1   31   18    8 o   13.310   0.9201   1.8574   0.2416   2.0000   0.3251   1.6814   0.3610   13.934   1.1667   12.686   1.4230 1.248195 1.840121 
1 1 1   31   18    9 o   17.897   0.6989   3.2548   0.2492   3.0540   0.3349   3.5041   0.3731   17.290   0.9684   18.504   1.0081 -1.214169 1.397867 
1 1 1   31   18   10 o   3.7563   1.2335  -0.2234   0.2220  -0.2067   0.3008  -0.2433   0.3291   3.6991   1.7127   3.8136   1.7755 -0.1144626 2.466962 
1 1 1   31   18   11 o   20.743   0.5525   4.3639   0.2291   4.1980   0.3173   4.5444   0.3310   20.332   0.7803   21.154   0.7823 -0.8214455 1.104946 
1 1 1   31   18   12 o   5.5958   1.4667   0.2822   0.2162   0.1925   0.2782   0.4192   0.3437   4.9376   1.9362   6.2539   2.2037 -1.316270 2.933443 
1 1 1   31   18   13 o   6.2802   1.4049   0.4432   0.1984   0.4833   0.2762   0.4005   0.2851   6.5244   1.9602   6.0360   2.0130 0.4884439 2.809701 
1 1 1   31   18   14 o   14.536   0.6955   2.1670   0.2018   2.0077   0.2769   2.3476   0.2948   13.965   0.9915   15.107   0.9757 -1.142533 1.391059 
1 1 1   31   18   15 o   5.4101   1.3674   0.3023   0.1878   0.3357   0.2566   0.2637   0.2757   5.5816   1.9097   5.2386   1.9574 0.3429952 2.734724 
1 1 1   31   18   16 o   9.0405   1.0726   0.9158   0.1831   1.1447   0.2529   0.6638   0.2654   10.450   1.2100   7.6311   1.7714 2.818867 2.145254 
1 1 1   31   18   17 o   10.933   0.8233   1.2533   0.1791   1.2726   0.2428   1.2301   0.2653   11.052   1.0984   10.813   1.2267 0.2396164 1.646569 
1 1 1   31   18   18 o   5.1185   1.3226   0.2643   0.1766   0.2330   0.2423   0.2998   0.2577   4.9101   1.8351   5.3269   1.9051 -0.4168305 2.645210 
1 1 1   31   18   19 f   25.333   0.3909   6.4962   0.1967   6.5073   0.2636   6.4823   0.2956   25.375   0.5194   25.291   0.5843 0.8402061E-01 0.7818265 
1 1 1   31   18   20 o   11.243   0.7359   1.3144   0.1643   1.2594   0.2181   1.3865   0.2499   10.996   0.9919   11.490   1.0874 -0.4948311 1.471798 
1 1 1   31   18   21 o   6.5789   1.1772   0.4955   0.1566   0.3790   0.2107   0.6392   0.2341   5.7084   1.7115   7.4494   1.6169 -1.740942 2.354468 
1 1 1   31   18   22 f   8.8012   0.9380   0.8811   0.1530   1.1069   0.2091   0.6207   0.2245   10.266   1.0182   7.3369   1.5755 2.928753 1.875921 
1 1 1   31   18   23 o   4.3809   1.1832   0.1782   0.1445   0.1314   0.1958   0.2342   0.2142   4.0493   1.6129   4.7125   1.7315 -0.6632619 2.366318 
1 1 1   31   18   24 o   6.9702   1.0366   0.5579   0.1395   0.5484   0.1887   0.5693   0.2070   6.9377   1.4093   7.0026   1.5206 -0.6484032E-01 2.073250 
1 1 1   31   18   25 o   3.8094   1.1027   0.0980   0.1335   0.0728   0.1815   0.1277   0.1970   3.6217   1.5094   3.9972   1.6079 -0.3754907 2.205349 
1 1 1   31   18   26 o   4.4993   1.1344   0.2198   0.1295   0.1727   0.1773   0.2736   0.1897   4.1503   1.5658   4.8484   1.6418 -0.6980658 2.268744 
1 1 1   31   18   27 o   13.031   0.5559   1.7659   0.1439   1.7918   0.2171   1.7456   0.1921   13.086   0.8294   12.975   0.7404 0.1115398 1.111782 
1 1 1   31   18   28 o   3.0505   0.9674  -0.0287   0.1226  -0.0198   0.1705  -0.0382   0.1762   3.0637   1.3661   3.0372   1.3701 0.2649784E-01 1.934774 
1 1 1   31   18   29 o   3.9172   1.0459   0.1402   0.1188   0.0318   0.1647   0.2576   0.1714   3.2190   1.3926   4.6154   1.5608 -1.396335 2.091804 
1 1 1   31   18   30 o   9.2512   0.6536   0.9243   0.1208   0.9358   0.1685   0.9121   0.1734   9.3257   0.9036   9.1767   0.9446 0.1490059 1.307173 
1 1 1   31   18   31 o   5.6595   0.9682   0.3986   0.1110   0.5141   0.1578   0.2852   0.1563   6.5895   1.2425   4.7295   1.4853 1.859994 1.936444 
1 1 1   31   18   32 o   6.6867   0.8289   0.5282   0.1068   0.6304   0.1512   0.4266   0.1508   7.4990   1.0081   5.8743   1.3162 1.624700 1.657897 
1 1 1   31   18   33 o   4.5768   0.9210   0.2658   0.0920   0.3402   0.1277   0.1853   0.1328   5.2737   1.2316   3.8799   1.3696 1.393854 1.841922 
1 1 1   31   18   34 o   10.663   0.3953   1.1820   0.0842   1.1985   0.1170   1.1642   0.1213   10.751   0.5440   10.575   0.5737 0.1761494 0.7906226 
1 1 1   31   18   35 o   3.4303   0.8905   0.1328   0.0802   0.1394   0.1107   0.1254   0.1165   3.4800   1.2479   3.3806   1.2706 0.9934831E-01 1.780932 
1 1 1   31   18   36 o   8.9840   0.4410   0.8288   0.0783   0.9611   0.1231   0.7391   0.1014   9.5593   0.6439   8.4086   0.6029 1.150649 0.8820692 
1 1 1   31   18   37 o   2.2198   0.7209  -0.0620   0.0755   0.0070   0.1052  -0.1353   0.1085   2.5042   1.0983   1.9354   0.9341 0.5687888 1.441774 
1 1 1   31   18   38 o   3.3715   0.8590   0.1275   0.0740   0.1416   0.1095   0.1156   0.1004   3.4959   1.2425   3.2472   1.1864 0.2487562 1.717932 
1 1 1   31   18   39 o   3.4669   0.7917   0.1383   0.0675   0.2002   0.0918   0.0654   0.0995   4.0999   1.0973   2.8340   1.1417 1.265860 1.583496 
1 1 1   31   18   40 o   7.6503   0.3740   0.6044   0.0568   0.6165   0.0861   0.5950   0.0756   7.7031   0.5587   7.5974   0.4974 0.1056881 0.7480384 
1 1 1   31   18   41 o   2.3477   0.7084   0.0093   0.0615   0.0549   0.0818  -0.0500   0.0934   2.6167   1.0426   2.0788   0.9593 0.5379403 1.416805 
1 1 1   31   18   42 o   3.2980   0.7121   0.1242   0.0531   0.0838   0.0758   0.1632   0.0745   2.8453   1.0315   3.7507   0.9821 -0.9053371 1.424208 
1 1 1   31   18   43 o   5.1212   0.4632   0.2776   0.0466   0.3409   0.0669   0.2179   0.0650   5.7180   0.5849   4.5243   0.7183 1.193657 0.9263048 
1 1 1   31   18   44 o   3.5795   0.6464   0.1468   0.0466   0.1593   0.0652   0.1337   0.0665   3.7466   0.8839   3.4124   0.9433 0.3341591 1.292705 
1 1 1   31   18   45 o   1.6682   0.5511  -0.0527   0.0459  -0.0611   0.0645  -0.0441   0.0652   1.6179   0.7619   1.7185   0.7964 -0.1005900 1.102161 
1 1 1   31   18   46 o   2.0203   0.6007   0.0132   0.0415   0.0274   0.0591  -0.0006   0.0584   2.1447   0.8735   1.8958   0.8248 0.2489041 1.201393 
1 1 1   31   19    0 o   10.458   1.1017   1.1763   0.3119   1.1763   0.3119   1.1763   0.3119   10.458   1.5581   10.458   1.5581 0.000000 0.000000 
1 1 1   31   19    1 o   7.5352   1.3554   0.6509   0.2042   0.6552   0.2740   0.6457   0.3061   7.5972   1.8239   7.4733   2.0055 0.1239581 2.710873 
1 1 1   31   19    2 o   14.263   0.7776   2.1313   0.2188   2.4277   0.3023   1.8053   0.3170   15.365   0.9836   13.160   1.2045 2.205338 1.555151 
1 1 1   31   19    3 o   9.6676   1.1654   1.0001   0.2186   0.8508   0.2869   1.2065   0.3374   8.7400   1.7023   10.595   1.5921 -1.855247 2.330832 
1 1 1   31   19    4 o   6.9840   1.3904   0.5528   0.2222   0.8498   0.3119   0.2466   0.3167   8.6470   1.8567   5.3210   2.0701 3.326051 2.780777 
1 1 1   31   19    5 o   17.829   0.6247   3.2539   0.2226   3.2461   0.3091   3.2623   0.3209   17.814   0.8676   17.844   0.8992 -0.2987862E-01 1.249493 
1 1 1   31   19    6 o   8.6156   1.2752   0.8405   0.2126   0.8403   0.2960   0.8408   0.3055   8.6299   1.7760   8.6012   1.8304 0.2876854E-01 2.550414 
1 1 1   31   19    7 o   5.4670   1.4157   0.2987   0.2046   0.3681   0.2852   0.2250   0.2937   5.8200   2.0116   5.1139   1.9925 0.7061372 2.831415 
1 1 1   31   19    8 o   4.2799   1.2828   0.0480   0.1939   0.1404   0.2736  -0.0453   0.2748   4.6308   1.8818   3.9290   1.7441 0.7018213 2.565698 
1 1 1   31   19    9 o   7.6183   1.2653   0.6713   0.1924   0.8425   0.2693   0.4926   0.2751   8.7068   1.6068   6.5298   1.9551 2.176989 2.530654 
1 1 1   31   19   10 o   9.8040   0.9367   1.0251   0.1822   1.1011   0.2496   0.9384   0.2666   10.238   1.2191   9.3702   1.4224 0.8675976 1.873368 
1 1 1   31   19   11 o   4.4830   1.2724   0.1400   0.1758   0.1953   0.2454   0.0818   0.2520   4.7311   1.8261   4.2349   1.7725 0.4962697 2.544900 
1 1 1   31   19   12 o   7.5012   1.1787   0.6490   0.1729   0.7579   0.2371   0.5254   0.2526   8.2771   1.4862   6.7253   1.8298 1.551788 2.357310 
1 1 1   31   19   13 o   7.3340   1.2058   0.6224   0.1725   0.6569   0.2283   0.5764   0.2635   7.6532   1.5456   7.0147   1.8511 0.6385312 2.411574 
1 1 1   31   19   14 o   7.5609   1.0952   0.6448   0.1596   0.6485   0.2163   0.6405   0.2365   7.6262   1.4704   7.4955   1.6235 0.1307044 2.190408 
1 1 1   31   19   15 o   4.7325   1.2378   0.2213   0.1577   0.2811   0.2143   0.1506   0.2329   5.0697   1.7444   4.3952   1.7566 0.6744604 2.475578 
1 1 1   31   19   16 o   11.120   0.7273   1.2887   0.1613   1.1802   0.2198   1.4154   0.2375   10.611   1.0357   11.628   1.0213 -1.016809 1.454592 
1 1 1   31   19   17 o   6.7660   1.1576   0.5334   0.1549   0.5393   0.2123   0.5268   0.2264   6.8349   1.5831   6.6970   1.6895 0.1378822 2.315298 
1 1 1   31   19   18 o   10.174   0.7486   1.1076   0.1499   1.2486   0.2051   0.9457   0.2197   10.937   0.9376   9.4104   1.1673 1.526915 1.497184 
1 1 1   31   19   19 o   5.2979   1.1995   0.3230   0.1460   0.2476   0.2023   0.4052   0.2111   4.7592   1.6892   5.8366   1.7034 -1.077457 2.398909 
1 1 1   31   19   20 o   7.5837   0.9388   0.6391   0.1390   0.6486   0.1912   0.6284   0.2026   7.7316   1.2362   7.4358   1.4132 0.2957549 1.877567 
1 1 1   31   19   21 o   3.4035   1.0526   0.0070   0.1360  -0.0117   0.1869   0.0281   0.1982   3.2781   1.4488   3.5290   1.5272 -0.2508178 2.105122 
1 1 1   31   19   22 o   10.040   0.6479   1.0597   0.1301   1.0241   0.1812   1.0974   0.1868   9.8657   0.9184   10.215   0.9142 -0.3494329 1.295828 
1 1 1   31   19   23 o   3.5748   1.0349   0.0366   0.1276  -0.1115   0.1757   0.2023   0.1858   2.7957   1.2999   4.3539   1.6108 -1.558172 2.069897 
1 1 1   31   19   24 o   4.9426   1.0828   0.2880   0.1190   0.2361   0.1631   0.3472   0.1740   4.5189   1.5224   5.3663   1.5402 -0.8473778 2.165649 
1 1 1   31   19   25 o   8.0244   0.7398   0.7026   0.1175   0.7883   0.1636   0.6112   0.1690   8.5868   0.9526   7.4619   1.1323 1.124905 1.479670 
1 1 1   31   19   26 o   4.8698   1.0804   0.2920   0.1170   0.3041   0.1673   0.2803   0.1639   4.9591   1.5324   4.7805   1.5235 0.1785469 2.160879 
1 1 1   31   19   27 o   2.7881   0.8956  -0.0393   0.1086  -0.0386   0.1518  -0.0401   0.1555   2.7749   1.2601   2.8013   1.2729 -0.2643418E-01 1.791104 
1 1 1   31   19   28 o   3.1357   0.9392   0.0550   0.1023   0.0268   0.1431   0.0846   0.1462   2.9694   1.2915   3.3020   1.3641 -0.3326139 1.878456 
1 1 1   31   19   29 o   5.3877   0.9660   0.3645   0.1036   0.3578   0.1367   0.3735   0.1587   5.3946   1.2836   5.3808   1.4439 0.1376247E-01 1.931997 
1 1 1   31   19   30 f   2.7663   0.8826  -0.0272   0.1045   0.0473   0.1553  -0.0889   0.1413   3.1008   1.3470   2.4318   1.1409 0.6689453 1.765223 
1 1 1   31   19   31 o   3.1983   0.9279   0.0864   0.0952   0.1105   0.1360   0.0633   0.1334   3.3493   1.3406   3.0472   1.2834 0.3020811 1.855853 
1 1 1   31   19   32 o   3.7400   0.9417   0.1682   0.0890   0.1631   0.1258   0.1732   0.1259   3.7000   1.3301   3.7801   1.3336 -0.8008194E-01 1.883495 
1 1 1   31   19   33 o   8.1722   0.5354   0.7165   0.0873   0.7763   0.1236   0.6570   0.1232   8.5363   0.7238   7.8082   0.7891 0.7281871 1.070838 
1 1 1   31   19   34 o   2.9046   0.8658   0.0515   0.0859   0.0671   0.1250   0.0376   0.1183   3.0171   1.2548   2.7921   1.1933 0.2249801 1.731657 
1 1 1   31   19   35 o   4.6515   0.8646   0.2658   0.0817   0.2838   0.1154   0.2479   0.1155   4.8259   1.1996   4.4770   1.2454 0.3489394 1.729231 
1 1 1   31   19   36 o   4.3736   0.8064   0.2291   0.0732   0.3001   0.1056   0.1635   0.1015   5.0536   1.0766   3.6936   1.2009 1.360004 1.612810 
1 1 1   31   19   37 o   2.8414   0.7869   0.0394   0.0717   0.1498   0.1075  -0.0493   0.0963   3.5653   1.2346   2.1174   0.9761 1.447929 1.573800 
1 1 1   31   19   38 o   3.4769   0.8081   0.1400   0.0665   0.1777   0.0937   0.1017   0.0943   3.8525   1.1380   3.1013   1.1475 0.7511733 1.616133 
1 1 1   31   19   39 o   4.7223   0.6536   0.2534   0.0601   0.3071   0.0844   0.1982   0.0856   5.3375   0.7911   4.1071   1.0406 1.230336 1.307151 
1 1 1   31   19   40 o   2.4576   0.7394   0.0242   0.0627   0.0230   0.0810   0.0259   0.0990   2.3581   0.9968   2.5572   1.0924 -0.1991379 1.478829 
1 1 1   31   19   41 o   2.0355   0.6419  -0.0333   0.0556  -0.0910   0.0773   0.0283   0.0799   1.6852   0.8072   2.3858   0.9982 -0.7006005 1.283705 
1 1 1   31   19   42 o   2.5500   0.6866   0.0524   0.0509   0.0934   0.0721   0.0117   0.0719   2.9296   1.0112   2.1704   0.9289 0.7591348 1.373156 
1 1 1   31   19   43 o   3.4929   0.6473   0.1386   0.0470   0.1832   0.0677   0.0972   0.0652   4.0306   0.8653   2.9552   0.9629 1.075444 1.294514 
1 1 1   31   19   44 o   2.2798   0.6166   0.0342   0.0426   0.0787   0.0597  -0.0117   0.0607   2.7117   0.9212   1.8479   0.8199 0.8638246 1.233241 
1 1 1   31   20    0 f   2.4411   1.2042  -0.2002   0.2873  -0.2002   0.2873  -0.2002   0.2873   2.4411   1.7029   2.4411   1.7029 0.000000 0.000000 
1 1 1   31   20    1 o   22.687   0.5043   5.2523   0.2287   5.4226   0.3227   5.0804   0.3242   23.065   0.6994   22.309   0.7266 0.7563076 1.008507 
1 1 1   31   20    2 o   18.572   0.5618   3.5364   0.2086   3.5772   0.2917   3.4938   0.2984   18.689   0.7803   18.454   0.8085 0.2350883 1.123665 
1 1 1   31   20    3 o   11.903   0.7400   1.4976   0.1736   1.6781   0.2375   1.2904   0.2545   12.735   0.9325   11.071   1.1492 1.663828 1.479964 
1 1 1   31   20    4 o   6.2406   1.2799   0.4445   0.1736   0.3112   0.2364   0.6003   0.2557   5.3147   1.8321   7.1664   1.7877 -1.851713 2.559759 
1 1 1   31   20    5 o   7.4322   1.1444   0.6305   0.1654   0.6759   0.2348   0.5858   0.2330   7.7277   1.5737   7.1367   1.6620 0.5909858 2.288890 
1 1 1   31   20    6 f   7.2319   1.1514   0.6007   0.1631   0.5102   0.2297   0.6929   0.2317   6.6202   1.7195   7.8436   1.5317 -1.223446 2.302788 
1 1 1   31   20    7 o   4.9885   1.2130   0.2482   0.1596   0.4182   0.2228   0.0691   0.2286   5.9899   1.7506   3.9871   1.6796 2.002836 2.425987 
1 1 1   31   20    8 o   11.389   0.7105   1.3506   0.1607   1.1483   0.2211   1.5775   0.2341   10.461   1.0566   12.317   0.9503 -1.855658 1.421067 
1 1 1   31   20    9 o   7.6757   1.0641   0.6622   0.1599   0.7503   0.2250   0.5725   0.2272   8.3236   1.3515   7.0278   1.6439 1.295783 2.128154 
1 1 1   31   20   10 o   15.441   0.5665   2.4475   0.1745   2.5756   0.2579   2.3394   0.2370   15.804   0.8160   15.079   0.7860 0.7256088 1.132976 
1 1 1   31   20   11 f   12.348   0.6523   1.5844   0.1609   1.5240   0.2213   1.6521   0.2344   12.103   0.9141   12.592   0.9308 -0.4891081 1.304586 
1 1 1   31   20   12 o   12.983   0.6007   1.7433   0.1557   1.6144   0.2158   1.8833   0.2250   12.475   0.8650   13.491   0.8338 -1.016308 1.201472 
1 1 1   31   20   13 o   5.1351   1.2345   0.3015   0.1561   0.3795   0.2098   0.2047   0.2337   5.6624   1.7097   4.6079   1.7812 1.054496 2.468954 
1 1 1   31   20   14 o   8.2557   0.9481   0.7685   0.1490   0.9254   0.2072   0.6004   0.2145   9.3138   1.1123   7.1976   1.5357 2.116205 1.896212 
1 1 1   31   20   15 o   8.5368   0.8514   0.7890   0.1449   0.8573   0.2055   0.7214   0.2044   8.9330   1.1503   8.1405   1.2556 0.7924814 1.702897 
1 1 1   31   20   16 o   4.4863   1.1737   0.2088   0.1406   0.1675   0.1942   0.2542   0.2037   4.2067   1.6243   4.7659   1.6948 -0.5591583 2.347479 
1 1 1   31   20   17 o   3.2364   1.0105  -0.0336   0.1337   0.0710   0.1833  -0.1526   0.1955   3.6168   1.5127   2.8559   1.3403 0.7609365 2.021058 
1 1 1   31   20   18 o   9.9050   0.6641   1.0399   0.1309   1.0995   0.1806   0.9740   0.1901   10.236   0.8824   9.5743   0.9926 0.6613150 1.328128 
1 1 1   31   20   19 o   5.5835   1.0900   0.3730   0.1254   0.3630   0.1708   0.3847   0.1848   5.5201   1.5056   5.6468   1.5765 -0.1267190 2.179938 
1 1 1   31   20   20 o   5.4905   1.0348   0.3622   0.1203   0.4749   0.1682   0.2444   0.1720   6.3963   1.3562   4.5846   1.5633 1.811627 2.069646 
1 1 1   31   20   21 o   5.7591   1.0037   0.3972   0.1154   0.4409   0.1601   0.3500   0.1664   6.1425   1.3401   5.3757   1.4945 0.7667999 2.007362 
1 1 1   31   20   22 o   5.9916   0.9444   0.4246   0.1103   0.4432   0.1535   0.4046   0.1587   6.1636   1.2873   5.8195   1.3823 0.3440981 1.888835 
1 1 1   31   20   23 f   7.9060   0.6784   0.6766   0.1072   0.6468   0.1489   0.7086   0.1545   7.7227   0.9640   8.0892   0.9547 -0.3664451 1.356743 
1 1 1   31   20   24 o   3.5502   0.9685   0.1160   0.1021   0.0350   0.1447   0.1963   0.1441   3.0364   1.3094   4.0640   1.4273 -1.027664 1.936979 
1 1 1   31   20   25 o   3.6426   0.9563   0.1396   0.0971   0.2143   0.1369   0.0640   0.1378   4.1676   1.3951   3.1175   1.3082 1.050065 1.912513 
1 1 1   31   20   26 o   8.7169   0.5375   0.8120   0.0936   0.7799   0.1295   0.8474   0.1356   8.5374   0.7582   8.8964   0.7619 -0.3589869 1.074909 
1 1 1   31   20   27 o   6.5589   0.6751   0.4796   0.0883   0.5218   0.1252   0.4378   0.1245   6.8767   0.9104   6.2412   0.9972 0.6354518 1.350270 
1 1 1   31   20   28 o   2.7245   0.8362   0.0180   0.0860   0.0613   0.1199  -0.0279   0.1233   2.9473   1.2274   2.5016   1.1359 0.4456761 1.672347 
1 1 1   31   20   29 o   3.9989   0.8706   0.1917   0.0804   0.1165   0.1123   0.2708   0.1152   3.2964   1.2455   4.7014   1.2166 -1.405002 1.741114 
1 1 1   31   20   30 o   2.9394   0.8507   0.0668   0.0797   0.0838   0.1143   0.0507   0.1112   3.0612   1.2274   2.8176   1.1783 0.2435961 1.701438 
1 1 1   31   20   31 o   8.8554   0.4072   0.8156   0.0721   0.7917   0.0995   0.8419   0.1045   8.7227   0.5701   8.9882   0.5815 -0.2654810 0.8143064 
1 1 1   31   20   32 o   3.9334   0.8547   0.1883   0.0737   0.1845   0.1030   0.1923   0.1055   3.8971   1.2025   3.9696   1.2149 -0.7246161E-01 1.709332 
1 1 1   31   20   33 o   3.0730   0.8456   0.0901   0.0759   0.1191   0.1036   0.0564   0.1116   3.2875   1.2047   2.8585   1.1869 0.4289532 1.691151 
1 1 1   31   20   34 o   3.3691   0.8488   0.1286   0.0723   0.1197   0.1005   0.1381   0.1040   3.2837   1.1881   3.4544   1.2125 -0.1706624 1.697573 
1 1 1   31   20   35 o   4.3995   0.7883   0.2314   0.0693   0.2338   0.0934   0.2284   0.1034   4.4565   1.0612   4.3426   1.1660 0.1138983 1.576614 
1 1 1   31   20   36 o   2.6730   0.7952   0.0311   0.0724   0.0787   0.1110  -0.0042   0.0955   3.0052   1.2076   2.3408   1.0350 0.6643791 1.590452 
1 1 1   31   20   37 o   2.5793   0.7561   0.0394   0.0641   0.0558   0.0930   0.0245   0.0886   2.7118   1.0989   2.4468   1.0388 0.2649562 1.512140 
1 1 1   31   20   38 o   4.8151   0.5813   0.2539   0.0547   0.2589   0.0803   0.2496   0.0747   4.8119   0.8662   4.8183   0.7754 -0.6415367E-02 1.162545 
1 1 1   31   20   39 o   2.3189   0.6945   0.0211   0.0551   0.0221   0.0720   0.0198   0.0857   2.2525   0.9455   2.3852   1.0175 -0.1326833 1.389008 
1 1 1   31   20   40 o   2.2288   0.6572   0.0236   0.0484   0.0209   0.0651   0.0269   0.0726   2.1601   0.9022   2.2975   0.9559 -0.1373091 1.314369 
1 1 1   31   20   41 o   3.3682   0.6064   0.1282   0.0416   0.0980   0.0583   0.1596   0.0595   2.9551   0.9026   3.7813   0.8101 -0.8262227 1.212827 
1 1 1   31   20   42 o   1.8623   0.5833  -0.0105   0.0432  -0.0108   0.0614  -0.0102   0.0607   1.8650   0.8264   1.8595   0.8233 0.5554199E-02 1.166574 
1 1 1   31   21    0 o   3.7934   1.4669   0.2362   0.2213   0.2362   0.2213   0.2362   0.2213   3.7934   2.0745   3.7934   2.0745 0.000000 0.000000 
1 1 1   31   21    1 o   8.4899   0.8974   0.7826   0.1524   0.7753   0.2134   0.7902   0.2176   8.4533   1.2622   8.5266   1.2759 -0.7330894E-01 1.794743 
1 1 1   31   21    2 o   11.395   0.6879   1.3607   0.1564   1.3140   0.2126   1.4158   0.2309   11.196   0.9494   11.595   0.9958 -0.3987207 1.375835 
1 1 1   31   21    3 o   4.1190   1.1844   0.1261   0.1531   0.1223   0.2220   0.1295   0.2115   4.1289   1.6893   4.1090   1.6605 0.1986790E-01 2.368800 
1 1 1   31   21    4 o   7.3545   1.0440   0.6104   0.1506   0.7720   0.2213   0.4711   0.2055   8.3982   1.3174   6.3109   1.6199 2.087330 2.087932 
1 1 1   31   21    5 o   5.9884   1.1977   0.4293   0.1498   0.4477   0.2162   0.4124   0.2077   6.1042   1.7059   5.8727   1.6816 0.2315259 2.395379 
1 1 1   31   21    6 o   11.777   0.6624   1.4771   0.1533   1.2702   0.2271   1.6501   0.2077   10.945   1.0375   12.608   0.8237 -1.663454 1.324713 
1 1 1   31   21    7 o   3.8935   1.1159   0.1042   0.1383   0.1710   0.1917   0.0316   0.1998   4.2250   1.6180   3.5620   1.5373 0.6629243 2.231826 
1 1 1   31   21    8 o   5.1789   1.1567   0.3161   0.1339   0.3211   0.1853   0.3106   0.1937   5.2187   1.6129   5.1391   1.6583 0.7956600E-01 2.313324 
1 1 1   31   21    9 o   3.2058   1.0122  -0.0652   0.1368  -0.1828   0.1884   0.0658   0.1989   2.7128   1.2870   3.6988   1.5627 -0.9859781 2.024464 
1 1 1   31   21   10 o   6.7011   1.0052   0.5215   0.1334   0.6511   0.1860   0.3846   0.1913   7.7363   1.2023   5.6658   1.6112 2.070501 2.010322 
1 1 1   31   21   11 o   6.9605   0.9761   0.5589   0.1323   0.4373   0.1909   0.6714   0.1835   6.0542   1.5655   7.8667   1.1665 -1.812531 1.952261 
1 1 1   31   21   12 o   4.2943   1.0301   0.1574   0.1269   0.3718   0.1775  -0.0669   0.1816   5.5839   1.5405   3.0046   1.3680 2.579259 2.060220 
1 1 1   31   21   13 o   5.0106   1.1106   0.2983   0.1249   0.3407   0.1750   0.2543   0.1783   5.3360   1.5491   4.6853   1.5919 0.6506691 2.221247 
1 1 1   31   21   14 o   6.4961   1.0070   0.5141   0.1295   0.6306   0.1702   0.3540   0.1994   7.6220   1.1164   5.3702   1.6763 2.251722 2.014004 
1 1 1   31   21   15 o   4.4315   1.0918   0.2191   0.1208   0.1553   0.1667   0.2896   0.1753   3.9546   1.5104   4.9083   1.5769 -0.9537272 2.183566 
1 1 1   31   21   16 o   10.089   0.5737   1.0724   0.1153   1.1224   0.1587   1.0164   0.1677   10.365   0.7653   9.8122   0.8548 0.5532885 1.147310 
1 1 1   31   21   17 o   3.4062   1.0082   0.0688   0.1161   0.1000   0.1621   0.0357   0.1665   3.5591   1.4477   3.2532   1.4037 0.3058865 2.016478 
1 1 1   31   21   18 o   3.3266   0.9943   0.0616   0.1141   0.0454   0.1620   0.0775   0.1606   3.2482   1.3927   3.4049   1.4195 -0.1566927 1.988617 
1 1 1   31   21   19 o   7.8748   0.7101   0.6854   0.1098   0.8171   0.1547   0.5516   0.1559   8.7204   0.8869   7.0291   1.1092 1.691339 1.420171 
1 1 1   31   21   20 o   10.848   0.4902   1.2354   0.1063   1.2893   0.1501   1.1813   0.1505   11.098   0.6762   10.599   0.7100 0.4993963 0.9804636 
1 1 1   31   21   21 o   3.6169   0.9939   0.1373   0.1041   0.1680   0.1451   0.1049   0.1493   3.8163   1.4214   3.4174   1.3897 0.3989234 1.987883 
1 1 1   31   21   22 o   3.9224   0.9926   0.1883   0.0990   0.1803   0.1408   0.1962   0.1391   3.8637   1.4055   3.9812   1.4021 -0.1174948 1.985245 
1 1 1   31   21   23 o   6.0560   0.8406   0.4388   0.0981   0.4128   0.1355   0.4674   0.1422   5.8556   1.1983   6.2564   1.1792 -0.4007215 1.681255 
1 1 1   31   21   24 o   4.2898   0.9498   0.2267   0.0939   0.1492   0.1284   0.3157   0.1377   3.5965   1.3374   4.9832   1.3489 -1.386779 1.899516 
1 1 1   31   21   25 o   3.8471   0.9257   0.1768   0.0920   0.0805   0.1358   0.2584   0.1251   3.1626   1.3110   4.5317   1.3074 -1.369060 1.851486 
1 1 1   31   21   26 o   4.3862   0.8950   0.2381   0.0837   0.1961   0.1164   0.2831   0.1204   3.9841   1.2853   4.7882   1.2458 -0.8041122 1.789932 
1 1 1   31   21   27 o   3.1646   0.8641   0.0951   0.0803   0.1457   0.1125   0.0424   0.1148   3.5364   1.2591   2.7928   1.1839 0.7436314 1.728278 
1 1 1   31   21   28 o   4.8152   0.7943   0.2789   0.0761   0.3463   0.1074   0.2109   0.1078   5.4823   1.0178   4.1480   1.2196 1.334264 1.588509 
1 1 1   31   21   29 o   2.1062   0.7049  -0.0970   0.0789  -0.0685   0.1110  -0.1261   0.1122   2.2031   1.0279   2.0092   0.9648 0.1939399 1.409760 
1 1 1   31   21   30 o   3.7105   0.8730   0.1619   0.0781   0.2172   0.1118   0.1092   0.1091   4.1962   1.2441   3.2248   1.2249 0.9713657 1.745917 
1 1 1   31   21   31 o   4.0650   0.8243   0.1996   0.0713   0.2361   0.1014   0.1638   0.1003   4.4333   1.1376   3.6967   1.1933 0.7365649 1.648638 
1 1 1   31   21   32 o   2.2727   0.7197  -0.0267   0.0693  -0.0756   0.0978   0.0224   0.0980   2.0203   0.9481   2.5250   1.0830 -0.5046773 1.439371 
1 1 1   31   21   33 o   3.7199   0.7989   0.1651   0.0647   0.1744   0.0895   0.1550   0.0937   3.8272   1.1068   3.6125   1.1523 0.2147646 1.597730 
1 1 1   31   21   34 o   2.8770   0.7427   0.0764   0.0597   0.1342   0.0836   0.0167   0.0851   3.3964   1.0891   2.3577   1.0101 1.038764 1.485441 
1 1 1   31   21   35 o   3.6169   0.7549   0.1551   0.0591   0.1287   0.0874   0.1772   0.0802   3.3404   1.1149   3.8933   1.0180 -0.5528877 1.509704 
1 1 1   31   21   36 o   4.4695   0.5855   0.2215   0.0508   0.2536   0.0713   0.1882   0.0726   4.8760   0.7306   4.0631   0.9151 0.8128862 1.170968 
1 1 1   31   21   37 o   2.9805   0.7125   0.0976   0.0511   0.0759   0.0738   0.1177   0.0709   2.7535   1.0157   3.2075   0.9994 -0.4539847 1.424936 
1 1 1   31   21   38 o   2.4109   0.6892   0.0322   0.0505   0.0085   0.0636   0.0727   0.0833   2.0403   0.8735   2.7814   1.0663 -0.7410679 1.378421 
1 1 1   31   21   39 o   3.0365   0.6582   0.1023   0.0450   0.0715   0.0628   0.1348   0.0645   2.6412   0.9410   3.4318   0.9205 -0.7906103 1.316359 
1 1 1   31   21   40 o   1.8889   0.5925  -0.0166   0.0458   0.0131   0.0628  -0.0502   0.0669   2.0667   0.8759   1.7112   0.7981 0.3554977 1.184996 
1 1 1   31   22    0 f   5.7356   1.2293   0.4336   0.1737   0.4336   0.1737   0.4336   0.1737   5.7356   1.7385   5.7356   1.7385 0.000000 0.000000 
1 1 1   31   22    1 o   4.0549   1.0933   0.1584   0.1246   0.1082   0.1723   0.2133   0.1803   3.7152   1.4999   4.3945   1.5912 -0.6793597 2.186637 
1 1 1   31   22    2 o   4.6503   1.1029   0.2510   0.1224   0.2987   0.1718   0.2018   0.1745   4.9985   1.5550   4.3021   1.5645 0.6963549 2.205861 
1 1 1   31   22    3 o   9.3898   0.6991   0.9404   0.1312   0.9182   0.1812   0.9648   0.1902   9.2813   0.9759   9.4982   1.0013 -0.2169809 1.398211 
1 1 1   31   22    4 f   3.4530   1.0308   0.0396   0.1251   0.1378   0.1830  -0.0466   0.1715   3.9306   1.5612   2.9754   1.3464 0.9552357 2.061608 
1 1 1   31   22    5 o   11.292   0.5565   1.3331   0.1255   1.2541   0.1783   1.4105   0.1765   10.943   0.8148   11.641   0.7581 -0.6980295 1.112969 
1 1 1   31   22    6 o   3.6054   1.0676   0.0756   0.1304   0.0342   0.1860   0.1158   0.1830   3.4150   1.4786   3.7957   1.5402 -0.3806775 2.135112 
1 1 1   31   22    7 o   4.8687   1.1127   0.2850   0.1253   0.2291   0.1790   0.3388   0.1756   4.4654   1.5886   5.2721   1.5584 -0.8067384 2.225332 
1 1 1   31   22    8 o   4.4096   1.1105   0.2160   0.1265   0.2996   0.1817   0.1375   0.1762   4.9514   1.6069   3.8679   1.5333 1.083520 2.221065 
1 1 1   31   22    9 o   5.0288   1.0548   0.3016   0.1229   0.1574   0.1736   0.4465   0.1741   3.9623   1.5346   6.0952   1.4475 -2.132898 2.109583 
1 1 1   31   22   10 o   9.3819   0.6033   0.9361   0.1127   0.9944   0.1563   0.8729   0.1627   9.7170   0.8044   9.0469   0.8994 0.6701097 1.206642 
1 1 1   31   22   11 o   7.0754   0.7789   0.5529   0.1102   0.5710   0.1559   0.5348   0.1558   7.2032   1.0818   6.9476   1.1210 0.2555680 1.557852 
1 1 1   31   22   12 o   5.1360   1.0074   0.3232   0.1071   0.3197   0.1514   0.3268   0.1514   5.1059   1.4278   5.1661   1.4217 -0.6020784E-01 2.014864 
1 1 1   31   22   13 o   4.4538   0.9770   0.2344   0.1063   0.3613   0.1477   0.0982   0.1530   5.4559   1.3572   3.4516   1.4058 2.004323 1.954027 
1 1 1   31   22   14 o   4.2034   1.0250   0.2135   0.1049   0.1946   0.1470   0.2330   0.1498   4.0554   1.4399   4.3513   1.4591 -0.2958713 2.049945 
1 1 1   31   22   15 o   9.1501   0.5908   0.9176   0.1050   1.1164   0.1454   0.7014   0.1517   10.297   0.7060   8.0028   0.9475 2.294523 1.181622 
1 1 1   31   22   16 o   6.8080   0.7191   0.5170   0.0979   0.4976   0.1361   0.5377   0.1408   6.6739   1.0199   6.9420   1.0139 -0.2680483 1.438107 
1 1 1   31   22   17 o   5.4030   0.8983   0.3623   0.0964   0.4277   0.1343   0.2927   0.1385   6.0117   1.1580   4.7943   1.3736 1.217362 1.796569 
1 1 1   31   22   18 o   3.2208   0.9151   0.0854   0.0937   0.1567   0.1325   0.0139   0.1326   3.6612   1.3590   2.7804   1.2257 0.8807936 1.830140 
1 1 1   31   22   19 o   5.6941   0.8339   0.3894   0.0919   0.3427   0.1289   0.4378   0.1312   5.2873   1.2389   6.1009   1.1166 -0.8136778 1.667856 
1 1 1   31   22   20 o   6.1930   0.7158   0.4351   0.0866   0.3967   0.1196   0.4775   0.1255   5.8411   1.0635   6.5450   0.9584 -0.7039900 1.431630 
1 1 1   31   22   21 o   6.6085   0.6426   0.4817   0.0849   0.4806   0.1197   0.4828   0.1205   6.6022   0.9065   6.6147   0.9110 -0.1245832E-01 1.285192 
1 1 1   31   22   22 o   3.7835   0.8698   0.1660   0.0812   0.0801   0.1143   0.2534   0.1152   3.0347   1.2231   4.5323   1.2371 -1.497588 1.739638 
1 1 1   31   22   23 o   6.7285   0.5741   0.4900   0.0773   0.4820   0.1093   0.4980   0.1092   6.6686   0.8197   6.7885   0.8042 -0.1198726 1.148297 
1 1 1   31   22   24 o   3.1958   0.8699   0.1044   0.0785   0.1071   0.1144   0.1021   0.1080   3.2292   1.2465   3.1625   1.2136 0.6669235E-01 1.739715 
1 1 1   31   22   25 o   2.8101   0.8424   0.0433   0.0822   0.0480   0.1148   0.0383   0.1179   2.8274   1.1904   2.7928   1.1923 0.3459787E-01 1.684826 
1 1 1   31   22   26 f   3.4386   0.8889   0.1324   0.0814   0.1687   0.1117   0.0913   0.1188   3.7387   1.2598   3.1386   1.2545 0.6000686 1.777888 
1 1 1   31   22   27 o   2.4616   0.7794  -0.0188   0.0805   0.0239   0.1094  -0.0692   0.1189   2.6382   1.1381   2.2851   1.0652 0.3531058 1.558807 
1 1 1   31   22   28 o   2.8626   0.8207   0.0201   0.0827  -0.1004   0.1144   0.1524   0.1198   2.1201   1.0044   3.6050   1.2981 -1.484847 1.641315 
1 1 1   31   22   29 f   2.4166   0.7640  -0.0215   0.0767  -0.0670   0.1059   0.0287   0.1112   2.1514   1.0037   2.6819   1.1520 -0.5304985 1.527923 
1 1 1   31   22   30 f   2.8273   0.7840   0.0410   0.0713  -0.0466   0.0968   0.1449   0.1054   2.1363   0.9823   3.5184   1.2223 -1.382109 1.568075 
1 1 1   31   22   31 o   4.2271   0.7565   0.2075   0.0659   0.1384   0.0894   0.2899   0.0976   3.4431   1.1272   5.0111   1.0094 -1.568082 1.513092 
1 1 1   31   22   32 o   3.5592   0.7393   0.1470   0.0584   0.1969   0.0826   0.0971   0.0827   4.1088   1.0111   3.0096   1.0787 1.099172 1.478500 
1 1 1   31   22   33 o   2.9424   0.7317   0.0899   0.0550   0.0539   0.0774   0.1268   0.0782   2.5709   1.0171   3.3139   1.0523 -0.7430549 1.463469 
1 1 1   31   22   34 o   2.8592   0.7251   0.0846   0.0537   0.0591   0.0774   0.1083   0.0744   2.6167   1.0224   3.1018   1.0286 -0.4850962 1.450290 
1 1 1   31   22   35 o   2.2350   0.6623   0.0219   0.0499   0.0153   0.0706   0.0285   0.0705   2.1822   0.9269   2.2877   0.9464 -0.1055543 1.324690 
1 1 1   31   22   36 o   2.6262   0.6766   0.0687   0.0462   0.0675   0.0647   0.0700   0.0658   2.6088   0.9527   2.6436   0.9611 -0.3486562E-01 1.353257 
1 1 1   31   22   37 o   3.0119   0.6561   0.1009   0.0434   0.0861   0.0588   0.1186   0.0644   2.8008   0.9143   3.2229   0.9413 -0.4220026 1.312192 
1 1 1   31   23    0 o   17.148   0.3368   2.9806   0.1631   2.9806   0.1631   2.9806   0.1631   17.148   0.4763   17.148   0.4763 0.000000 0.000000 
1 1 1   31   23    1 o   3.3629   0.9667   0.0938   0.1021   0.0733   0.1457   0.1137   0.1432   3.2481   1.3529   3.4778   1.3813 -0.2297201 1.933488 
1 1 1   31   23    2 o   7.4931   0.6836   0.6147   0.1020   0.6828   0.1459   0.5494   0.1428   7.9304   0.9196   7.0557   1.0117 0.8747425 1.367183 
1 1 1   31   23    3 o   2.7929   0.8757  -0.0358   0.1028   0.0781   0.1451  -0.1506   0.1457   3.2678   1.3550   2.3180   1.1098 0.9497371 1.751438 
1 1 1   31   23    4 o   3.2496   0.9415   0.0670   0.1022   0.1508   0.1441  -0.0176   0.1449   3.7187   1.4091   2.7805   1.2489 0.9382429 1.882908 
1 1 1   31   23    5 o   3.1895   0.9351   0.0603   0.1018  -0.0172   0.1452   0.1352   0.1427   2.7801   1.2494   3.5988   1.3917 -0.8187280 1.870262 
1 1 1   31   23    6 o   6.2199   0.8423   0.4550   0.1009   0.4514   0.1447   0.4584   0.1408   6.1775   1.2146   6.2622   1.1674 -0.8471489E-01 1.684689 
1 1 1   31   23    7 o   3.5507   0.9857   0.1277   0.1030   0.0980   0.1468   0.1566   0.1447   3.3658   1.3748   3.7355   1.4129 -0.3697555 1.971352 
1 1 1   31   23    8 o   3.9848   1.0097   0.1926   0.1024   0.1752   0.1452   0.2098   0.1446   3.8563   1.4244   4.1132   1.4314 -0.2569256 2.019313 
1 1 1   31   23    9 o   9.3637   0.5365   0.9348   0.1004   0.9765   0.1454   0.8969   0.1387   9.5612   0.7606   9.1662   0.7568 0.3950005 1.072945 
1 1 1   31   23   10 o   4.0021   1.0194   0.1992   0.1045   0.2021   0.1461   0.1963   0.1495   4.0225   1.4349   3.9817   1.4485 0.4080701E-01 2.038848 
1 1 1   31   23   11 o   3.9503   1.0075   0.1930   0.1026   0.1637   0.1454   0.2221   0.1449   3.7351   1.4152   4.1655   1.4343 -0.4303741 2.014959 
1 1 1   31   23   12 o   4.8551   1.0005   0.3038   0.1037   0.3591   0.1519   0.2555   0.1419   5.2688   1.4121   4.4413   1.4177 0.8275299 2.000971 
1 1 1   31   23   13 o   5.1139   0.9340   0.3283   0.0963   0.3560   0.1400   0.3034   0.1326   5.3242   1.3198   4.9037   1.3220 0.4205155 1.868039 
1 1 1   31   23   14 o   5.4954   0.8253   0.3618   0.0880   0.3285   0.1233   0.3963   0.1257   5.1981   1.2081   5.7928   1.1247 -0.5946636 1.650594 
1 1 1   31   23   15 f   3.5175   0.8828   0.1232   0.0899   0.2424   0.1230  -0.0133   0.1317   4.3931   1.3058   2.6420   1.1885 1.751115 1.765648 
1 1 1   31   23   16 o   3.6787   0.9194   0.1603   0.0854   0.1920   0.1203   0.1280   0.1212   3.9415   1.3075   3.4160   1.2930 0.5254548 1.838863 
1 1 1   31   23   17 o   2.7611   0.8360   0.0343   0.0824   0.0236   0.1151   0.0455   0.1180   2.6860   1.1631   2.8362   1.2012 -0.1502554 1.672042 
1 1 1   31   23   18 o   2.7369   0.8219   0.0292   0.0806   0.0822   0.1131  -0.0256   0.1150   3.0424   1.2204   2.4314   1.1012 0.6109829 1.643833 
1 1 1   31   23   19 o   3.7099   0.8854   0.1646   0.0782   0.1435   0.1083   0.1875   0.1130   3.5099   1.2369   3.9099   1.2672 -0.4000027 1.770761 
1 1 1   31   23   20 o   6.8515   0.5556   0.5038   0.0758   0.4415   0.1043   0.5736   0.1103   6.3843   0.8165   7.3187   0.7536 -0.9343243 1.111141 
1 1 1   31   23   21 o   2.6691   0.8076   0.0303   0.0767   0.0297   0.1069   0.0309   0.1102   2.6517   1.1340   2.6866   1.1501 -0.3498435E-01 1.615128 
1 1 1   31   23   22 f   2.4204   0.7694  -0.0245   0.0789   0.0185   0.1118  -0.0671   0.1113   2.6293   1.1426   2.2114   1.0307 0.4179375 1.538803 
1 1 1   31   23   23 o   5.5811   0.7610   0.3767   0.0810   0.2697   0.1222   0.4604   0.1081   4.6513   1.2758   6.5110   0.8302 -1.859646 1.522079 
1 1 1   31   23   24 o   2.0465   0.6868  -0.1124   0.0770  -0.1712   0.1072  -0.0497   0.1106   1.8151   0.8873   2.2779   1.0485 -0.4628364 1.373554 
1 1 1   31   23   25 o   3.5495   0.7848   0.1330   0.0696   0.0361   0.0954   0.2437   0.1020   2.5911   1.0877   4.5079   1.1316 -1.916853 1.569617 
1 1 1   31   23   26 o   3.0544   0.8050   0.0908   0.0708   0.1464   0.0934   0.0156   0.1086   3.5258   1.1523   2.5831   1.1243 0.9427490 1.609917 
1 1 1   31   23   27 o   2.6976   0.7702   0.0547   0.0645   0.0356   0.0907   0.0742   0.0919   2.5456   1.0643   2.8496   1.1136 -0.3040729 1.540466 
1 1 1   31   23   28 o   2.3660   0.7025   0.0194   0.0580   0.0579   0.0807  -0.0217   0.0834   2.6330   1.0397   2.0991   0.9451 0.5338080 1.405074 
1 1 1   31   23   29 o   2.1356   0.6629  -0.0206   0.0575   0.0397   0.0814  -0.0807   0.0812   2.4890   1.0213   1.7822   0.8453 0.7067139 1.325740 
1 1 1   31   23   30 o   2.4530   0.6999   0.0427   0.0530   0.0412   0.0743   0.0443   0.0757   2.4329   0.9837   2.4730   0.9960 -0.4005527E-01 1.399897 
1 1 1   31   23   31 o   4.7088   0.5357   0.2426   0.0483   0.2926   0.0684   0.1928   0.0683   5.2726   0.6484   4.1450   0.8529 1.127594 1.071386 
1 1 1   31   23   32 o   2.5515   0.6905   0.0579   0.0500   0.0755   0.0662   0.0345   0.0762   2.7059   0.9660   2.3971   0.9869 0.3088155 1.381028 
1 1 1   31   23   33 o   2.0580   0.6329   0.0003   0.0490  -0.0127   0.0698   0.0130   0.0688   1.9737   0.8772   2.1423   0.9125 -0.1685838 1.265754 
1 1 1   31   23   34 o   1.8048   0.5798  -0.0283   0.0459  -0.0179   0.0637  -0.0396   0.0662   1.8512   0.8298   1.7583   0.8101 0.9287834E-01 1.159684 
1 1 1   31   23   35 o   2.1587   0.6125   0.0158   0.0444  -0.0397   0.0637   0.0682   0.0619   1.7192   0.7931   2.5983   0.9335 -0.8791568 1.224908 
1 1 1   31   24    0 o   10.925   0.4026   1.2271   0.1237   1.2271   0.1237   1.2271   0.1237   10.925   0.5693   10.925   0.5693 0.000000 0.000000 
1 1 1   31   24    1 o   6.1663   0.7725   0.4381   0.0931   0.4844   0.1376   0.3991   0.1265   6.5216   1.0553   5.8110   1.1283 0.7106414 1.544928 
1 1 1   31   24    2 o   7.2400   0.6106   0.5762   0.0876   0.4963   0.1247   0.6537   0.1229   6.6919   0.9320   7.7882   0.7892 -1.096269 1.221260 
1 1 1   31   24    3 o   5.1266   0.8542   0.3239   0.0873   0.2487   0.1253   0.3950   0.1217   4.4424   1.3173   5.8108   1.0878 -1.368438 1.708377 
1 1 1   31   24    4 o   5.5921   0.8091   0.3685   0.0891   0.3017   0.1235   0.4409   0.1285   4.9442   1.2483   6.2400   1.0296 -1.295796 1.618165 
1 1 1   31   24    5 o   3.1842   0.9038   0.0937   0.0879   0.1035   0.1245   0.0840   0.1242   3.2513   1.2890   3.1172   1.2673 0.1340926 1.807683 
1 1 1   31   24    6 o   2.8818   0.8680   0.0412   0.0887   0.0061   0.1249   0.0771   0.1261   2.6774   1.1837   3.0861   1.2698 -0.4087133 1.735936 
1 1 1   31   24    7 o   6.3789   0.6730   0.4539   0.0856   0.4859   0.1199   0.4207   0.1222   6.6413   0.9026   6.1166   0.9986 0.5246668 1.346070 
1 1 1   31   24    8 o   3.5831   0.9190   0.1473   0.0861   0.1099   0.1207   0.1860   0.1229   3.2781   1.2775   3.8881   1.3215 -0.6099780 1.838046 
1 1 1   31   24    9 f   2.9067   0.8527   0.0471   0.0844  -0.0161   0.1176   0.1143   0.1212   2.5012   1.1243   3.3122   1.2824 -0.8109255 1.705421 
1 1 1   31   24   10 o   2.9429   0.8703   0.0582   0.0857   0.0448   0.1174   0.0734   0.1252   2.8281   1.1981   3.0577   1.2627 -0.2296386 1.740674 
1 1 1   31   24   11 o   3.3562   0.9076   0.1204   0.0851   0.1323   0.1202   0.1085   0.1204   3.4459   1.2917   3.2665   1.2754 0.1793268 1.815218 
1 1 1   31   24   12 f   7.9637   0.5023   0.6744   0.0800   0.6568   0.1137   0.6917   0.1125   7.8516   0.7238   8.0758   0.6967 -0.2241826 1.004656 
1 1 1   31   24   13 o   3.3710   0.8995   0.1236   0.0830   0.1353   0.1187   0.1124   0.1160   3.4654   1.2864   3.2766   1.2577 0.1887434 1.799028 
1 1 1   31   24   14 o   2.6795   0.8202   0.0211   0.0815   0.0447   0.1157  -0.0021   0.1147   2.8140   1.1904   2.5449   1.1286 0.2691846 1.640396 
1 1 1   31   24   15 o   3.8023   0.9106   0.1760   0.0826   0.1688   0.1179   0.1829   0.1157   3.7399   1.2931   3.8646   1.2826 -0.1247268 1.821291 
1 1 1   31   24   16 o   7.7737   0.5560   0.6451   0.0861   0.5785   0.1157   0.7275   0.1287   7.3264   0.7897   8.2210   0.7828 -0.8945379 1.111960 
1 1 1   31   24   17 o   8.2410   0.4806   0.7229   0.0786   0.6658   0.1154   0.7722   0.1072   7.9007   0.7305   8.5812   0.6247 -0.6804566 0.9611596 
1 1 1   31   24   18 f   4.2610   0.8244   0.2195   0.0745   0.1567   0.1045   0.2845   0.1062   3.6270   1.2187   4.8950   1.1105 -1.267994 1.648736 
1 1 1   31   24   19 o   3.4292   0.8349   0.1084   0.0805  -0.0137   0.1116   0.2406   0.1161   2.4552   1.0996   4.4033   1.2566 -1.948037 1.669789 
1 1 1   31   24   20 o   7.8082   0.4548   0.6420   0.0709   0.6565   0.0978   0.6259   0.1029   7.9161   0.6175   7.7003   0.6679 0.2157984 0.9096531 
1 1 1   31   24   21 o   3.2858   0.8232   0.1082   0.0729   0.0326   0.1008   0.1909   0.1055   2.6165   1.1095   3.9551   1.2163 -1.338648 1.646327 
1 1 1   31   24   22 o   3.3056   0.8082   0.1142   0.0728   0.0179   0.1075   0.1958   0.0990   2.5866   1.1220   4.0246   1.1636 -1.437998 1.616428 
1 1 1   31   24   23 o   2.8722   0.7753   0.0754   0.0631   0.0430   0.0873   0.1111   0.0914   2.5687   1.0566   3.1757   1.1348 -0.6069889 1.550589 
1 1 1   31   24   24 o   4.5541   0.6509   0.2346   0.0581   0.2835   0.0823   0.1860   0.0821   5.1221   0.8030   3.9860   1.0246 1.136157 1.301819 
1 1 1   31   24   25 f   2.7584   0.7512   0.0706   0.0583   0.0747   0.0778   0.0654   0.0879   2.7661   1.0386   2.7507   1.0855 0.1537585E-01 1.502334 
1 1 1   31   24   26 o   4.0792   0.6442   0.1891   0.0514   0.1577   0.0714   0.2229   0.0741   3.6969   0.9584   4.4614   0.8611 -0.7644384 1.288421 
1 1 1   31   24   27 o   6.4445   0.3712   0.4290   0.0478   0.4112   0.0662   0.4484   0.0692   6.3051   0.5246   6.5838   0.5252 -0.2787137 0.7423367 
1 1 1   31   24   28 f   2.3458   0.6653   0.0373   0.0483   0.0566   0.0676   0.0173   0.0688   2.5148   0.9617   2.1768   0.9195 0.3379960 1.330573 
1 1 1   31   24   29 f   2.5013   0.6310   0.0411   0.0469  -0.0345   0.0659   0.1184   0.0667   1.7837   0.8161   3.2189   0.9627 -1.435278 1.262016 
1 1 1   31   24   30 o   2.2260   0.6374   0.0309   0.0444   0.0447   0.0626   0.0168   0.0631   2.3502   0.9188   2.1019   0.8838 0.2483764 1.274870 
1 1 1   31   24   31 o   1.9412   0.5951   0.0012   0.0427  -0.0044   0.0600   0.0070   0.0609   1.8914   0.8295   1.9911   0.8537 -0.9973121E-01 1.190290 
1 1 1   31   24   32 o   1.9502   0.6033  -0.0085   0.0448   0.0195   0.0688  -0.0292   0.0591   2.1938   0.9224   1.7065   0.7779 0.4872944 1.206638 
1 1 1   31   25    0 o   8.2259   0.4684   0.7078   0.1076   0.7078   0.1076   0.7078   0.1076   8.2259   0.6624   8.2259   0.6624 0.000000 0.000000 
1 1 1   31   25    1 o   7.6961   0.4958   0.6289   0.0759   0.5514   0.1061   0.7104   0.1087   7.1853   0.7382   8.2069   0.6622 -1.021557 0.9916773 
1 1 1   31   25    2 o   3.5005   0.8996   0.1405   0.0812   0.1419   0.1222   0.1394   0.1086   3.5257   1.3059   3.4753   1.2375 0.5038476E-01 1.799152 
1 1 1   31   25    3 o   2.3327   0.7502  -0.0401   0.0779   0.0033   0.1106  -0.0827   0.1096   2.5351   1.1183   2.1304   1.0005 0.4047103 1.500495 
1 1 1   31   25    4 o   2.2884   0.7411  -0.0436   0.0771  -0.0443   0.1104  -0.0429   0.1077   2.2993   1.0536   2.2774   1.0426 0.2185082E-01 1.482252 
1 1 1   31   25    5 o   4.9806   0.8333   0.2968   0.0817   0.2577   0.1100   0.3448   0.1219   4.6031   1.1874   5.3581   1.1696 -0.7549644 1.666694 
1 1 1   31   25    6 o   10.367   0.3831   1.1145   0.0794   1.0948   0.1132   1.1335   0.1114   10.270   0.5513   10.464   0.5322 -0.1930523 0.7662938 
1 1 1   31   25    7 o   3.6517   0.8811   0.1590   0.0773   0.1649   0.1106   0.1535   0.1080   3.7038   1.2539   3.5996   1.2382 0.1042109 1.762230 
1 1 1   31   25    8 o   3.3686   0.8654   0.1265   0.0762   0.1005   0.1083   0.1520   0.1072   3.1514   1.2137   3.5859   1.2341 -0.4344738 1.730897 
1 1 1   31   25    9 o   3.8034   0.8680   0.1753   0.0751   0.1790   0.1059   0.1716   0.1065   3.8387   1.2247   3.7681   1.2303 0.7057858E-01 1.735938 
1 1 1   31   25   10 o   3.1278   0.8541   0.0979   0.0759   0.0950   0.1050   0.1011   0.1099   3.0924   1.1940   3.1632   1.2216 -0.7084417E-01 1.708235 
1 1 1   31   25   11 o   3.4948   0.8433   0.1338   0.0754   0.2112   0.1082   0.0607   0.1051   4.1500   1.2222   2.8397   1.1621 1.310297 1.686534 
1 1 1   31   25   12 o   4.1354   0.8424   0.2082   0.0735   0.2217   0.1043   0.1949   0.1037   4.2702   1.1817   4.0007   1.2010 0.2695804 1.684853 
1 1 1   31   25   13 o   3.2051   0.8396   0.1031   0.0747   0.0455   0.1054   0.1614   0.1059   2.7387   1.1463   3.6715   1.2271 -0.9328067 1.679186 
1 1 1   31   25   14 o   7.2252   0.5513   0.5618   0.0796   0.5538   0.1138   0.5695   0.1115   7.1656   0.7939   7.2849   0.7653 -0.1193161 1.102671 
1 1 1   31   25   15 o   8.0554   0.5368   0.7071   0.0833   0.5020   0.1174   0.9153   0.1183   6.7748   0.8667   9.3359   0.6337 -2.561124 1.073612 
1 1 1   31   25   16 o   4.6630   0.8084   0.2616   0.0752   0.2258   0.1062   0.2977   0.1065   4.3027   1.1932   5.0232   1.0910 -0.7205253 1.616795 
1 1 1   31   25   17 o   3.4591   0.8702   0.1377   0.0763   0.1571   0.1046   0.1157   0.1116   3.6310   1.2196   3.2873   1.2418 0.3437879 1.740490 
1 1 1   31   25   18 o   4.2658   0.7796   0.2163   0.0673   0.1891   0.0934   0.2456   0.0970   3.9727   1.1251   4.5589   1.0795 -0.5861695 1.559207 
1 1 1   31   25   19 o   2.9500   0.7693   0.0851   0.0625   0.1289   0.0869   0.0383   0.0899   3.3424   1.1114   2.5576   1.0640 0.7848468 1.538609 
1 1 1   31   25   20 o   1.9652   0.6452  -0.0617   0.0619  -0.0213   0.0863  -0.1045   0.0887   2.1369   0.9616   1.7935   0.8604 0.3433852 1.290382 
1 1 1   31   25   21 f   1.9201   0.6308  -0.0552   0.0584  -0.0446   0.0860  -0.0643   0.0795   2.0121   0.9255   1.8281   0.8573 0.1839837 1.261528 
1 1 1   31   25   22 o   3.0258   0.6700   0.0924   0.0519   0.1710   0.0732   0.0125   0.0737   3.8520   0.9539   2.1996   0.9412 1.652385 1.340047 
1 1 1   31   25   23 o   4.7863   0.5367   0.2512   0.0488   0.3182   0.0696   0.1865   0.0685   5.5050   0.6326   4.0676   0.8671 1.437433 1.073325 
1 1 1   31   25   24 o   2.3503   0.6773   0.0287   0.0510  -0.0003   0.0686   0.0647   0.0763   2.0416   0.8910   2.6591   1.0203 -0.6175542 1.354533 
1 1 1   31   25   25 o   4.3018   0.5332   0.2012   0.0446   0.1745   0.0626   0.2287   0.0635   3.9548   0.8193   4.6489   0.6827 -0.6940398 1.066476 
1 1 1   31   25   26 o   1.8852   0.5953  -0.0155   0.0458  -0.0059   0.0649  -0.0250   0.0645   1.9518   0.8592   1.8186   0.8243 0.1331800 1.190629 
1 1 1   31   25   27 o   3.9949   0.5311   0.1734   0.0414   0.1504   0.0577   0.1977   0.0595   3.6690   0.8086   4.3208   0.6887 -0.6517782 1.062121 
1 1 1   31   25   28 o   5.0502   0.3831   0.2644   0.0387   0.2597   0.0547   0.2691   0.0547   5.0038   0.5470   5.0966   0.5367 -0.9281588E-01 0.7662952 
1 1 1   31   26    0 o   7.3361   0.4631   0.5649   0.0946   0.5649   0.0946   0.5649   0.0946   7.3361   0.6549   7.3361   0.6549 0.000000 0.000000 
1 1 1   31   26    1 o   7.3900   0.4863   0.5784   0.0719   0.5695   0.1018   0.5872   0.1015   7.3297   0.6941   7.4504   0.6814 -0.1206927 0.9726597 
1 1 1   31   26    2 o   2.8945   0.8190   0.0707   0.0722   0.0879   0.1018   0.0534   0.1024   3.0200   1.1738   2.7691   1.1425 0.2508588 1.638018 
1 1 1   31   26    3 o   3.1978   0.8544   0.1047   0.0743   0.1323   0.1134   0.0839   0.0985   3.4266   1.2597   2.9690   1.1545 0.4576068 1.708725 
1 1 1   31   26    4 o   4.7568   0.7460   0.2655   0.0692   0.2780   0.0967   0.2524   0.0989   4.8957   1.0213   4.6180   1.0876 0.2776508 1.492006 
1 1 1   31   26    5 o   3.8165   0.8481   0.1755   0.0736   0.2136   0.1037   0.1367   0.1044   4.1900   1.1844   3.4430   1.2144 0.7470512 1.696295 
1 1 1   31   26    6 o   2.8029   0.8305   0.0464   0.0783   0.0256   0.1059   0.0715   0.1163   2.6167   1.1239   2.9892   1.2229 -0.3725274 1.660927 
1 1 1   31   26    7 o   2.5326   0.7755   0.0148   0.0730   0.0358   0.1022  -0.0071   0.1043   2.6489   1.1197   2.4162   1.0733 0.2326903 1.551017 
1 1 1   31   26    8 o   6.6404   0.5253   0.4710   0.0697   0.4604   0.0969   0.4823   0.1004   6.5659   0.7381   6.7150   0.7475 -0.1491027 1.050504 
1 1 1   31   26    9 o   2.6929   0.8074   0.0351   0.0756   0.0543   0.1089   0.0173   0.1051   2.8247   1.1727   2.5611   1.1102 0.2635598 1.614884 
1 1 1   31   26   10 o   2.6451   0.7874   0.0320   0.0715  -0.0005   0.0975   0.0700   0.1053   2.3836   1.0509   2.9065   1.1729 -0.5228477 1.574797 
1 1 1   31   26   11 o   3.8530   0.8006   0.1777   0.0664   0.2056   0.0936   0.1494   0.0942   4.1498   1.1067   3.5562   1.1572 0.5936296 1.601276 
1 1 1   31   26   12 f   4.8345   0.7123   0.2698   0.0666   0.2498   0.0926   0.2913   0.0960   4.6308   1.0269   5.0382   0.9875 -0.4073749 1.424684 
1 1 1   31   26   13 o   3.1807   0.7507   0.1056   0.0614   0.0338   0.0870   0.1769   0.0867   2.4973   1.0432   3.8641   1.0799 -1.366786 1.501467 
1 1 1   31   26   14 o   2.0478   0.6640  -0.0417   0.0616  -0.0234   0.0892  -0.0585   0.0852   2.1611   0.9749   1.9344   0.9017 0.2267708 1.327942 
1 1 1   31   26   15 f   3.3177   0.7150   0.1208   0.0573   0.1953   0.0809   0.0459   0.0811   4.1001   0.9953   2.5353   1.0268 1.564804 1.430053 
1 1 1   31   26   16 o   3.2014   0.7205   0.1131   0.0548   0.0629   0.0770   0.1647   0.0780   2.6481   1.0228   3.7547   1.0150 -1.106617 1.440929 
1 1 1   31   26   17 o   2.1307   0.6660  -0.0076   0.0558  -0.0126   0.0767  -0.0019   0.0815   2.0665   0.9188   2.1950   0.9644 -0.1284535 1.332043 
1 1 1   31   26   18 o   4.0608   0.6579   0.1886   0.0523   0.1848   0.0739   0.1925   0.0741   4.0155   0.9364   4.1062   0.9244 -0.9077835E-01 1.315817 
1 1 1   31   26   19 o   2.1274   0.6489  -0.0041   0.0525  -0.0490   0.0745   0.0404   0.0740   1.8317   0.8496   2.4231   0.9811 -0.5913867 1.297851 
1 1 1   31   26   20 o   2.2017   0.6489   0.0108   0.0502  -0.0356   0.0709   0.0576   0.0712   1.8513   0.8467   2.5521   0.9836 -0.7007748 1.297818 
1 1 1   31   26   21 o   2.0077   0.6254  -0.0071   0.0489  -0.0158   0.0672   0.0027   0.0713   1.9171   0.8562   2.0983   0.9120 -0.1812662 1.250900 
1 1 1   31   26   22 f   1.8295   0.5902  -0.0359   0.0487  -0.0119   0.0690  -0.0597   0.0687   1.9681   0.8737   1.6909   0.7937 0.2771348 1.180405 
1 1 1   31   26   23 o   2.3003   0.6543   0.0336   0.0467   0.0137   0.0644   0.0558   0.0680   2.0913   0.8865   2.5093   0.9626 -0.4179749 1.308637 
1 1 1   31   26   24 o   2.6582   0.6612   0.0733   0.0438   0.0661   0.0617   0.0805   0.0620   2.5734   0.9311   2.7430   0.9389 -0.1695549 1.322305 
1 1 1   31   27    0 o   2.1307   0.8822   0.0668   0.0874   0.0668   0.0874   0.0668   0.0874   2.1307   1.2476   2.1307   1.2476 0.000000 0.000000 
1 1 1   31   27    1 o   2.9866   0.7612   0.0927   0.0588   0.1198   0.0854   0.0682   0.0812   3.2469   1.1018   2.7263   1.0507 0.5206256 1.522446 
1 1 1   31   27    2 o   2.7296   0.7244   0.0551   0.0590   0.1281   0.0843  -0.0148   0.0825   3.3316   1.0945   2.1276   0.9494 1.203966 1.448894 
1 1 1   31   27    3 o   3.1486   0.7680   0.1077   0.0603   0.0703   0.0843   0.1467   0.0862   2.7666   1.0700   3.5306   1.1020 -0.7639651 1.535978 
1 1 1   31   27    4 o   4.1124   0.7498   0.1964   0.0624   0.2434   0.0934   0.1584   0.0839   4.5592   1.0458   3.6656   1.0748 0.8935611 1.499592 
1 1 1   31   27    5 o   3.8178   0.7515   0.1718   0.0599   0.1976   0.0855   0.1468   0.0841   4.1017   1.0398   3.5340   1.0852 0.5677159 1.503007 
1 1 1   31   27    6 o   2.7102   0.7525   0.0608   0.0605   0.0885   0.0856   0.0331   0.0856   2.9412   1.0926   2.4791   1.0350 0.4620478 1.505004 
1 1 1   31   27    7 o   2.4661   0.7366   0.0221   0.0633  -0.0087   0.0872   0.0565   0.0921   2.2214   0.9848   2.7108   1.0958 -0.4894001 1.473274 
1 1 1   31   27    8 o   2.4613   0.7252   0.0265   0.0605  -0.0091   0.0839   0.0651   0.0873   2.1792   0.9660   2.7434   1.0819 -0.5641310 1.450378 
1 1 1   31   27    9 o   1.8980   0.6279  -0.0667   0.0600  -0.0408   0.0838  -0.0940   0.0859   2.0022   0.9177   1.7938   0.8572 0.2083566 1.255729 
1 1 1   31   27   10 o   1.9286   0.6328  -0.0528   0.0585  -0.0549   0.0827  -0.0507   0.0828   1.9182   0.8919   1.9391   0.8980 -0.2094972E-01 1.265682 
1 1 1   31   27   11 f   2.6087   0.7185   0.0529   0.0558   0.0160   0.0781   0.0915   0.0798   2.2752   0.9709   2.9422   1.0594 -0.6669357 1.437014 
1 1 1   31   27   12 o   2.2466   0.6784   0.0088   0.0553  -0.0248   0.0781   0.0425   0.0782   2.0128   0.9098   2.4803   1.0066 -0.4675846 1.356847 
1 1 1   31   27   13 o   3.0654   0.7244   0.1051   0.0522   0.1121   0.0732   0.0978   0.0746   3.1441   1.0200   2.9867   1.0289 0.1573360 1.448816 
1 1 1   31   27   14 o   2.3324   0.6716   0.0266   0.0514   0.0669   0.0727  -0.0139   0.0729   2.6567   1.0023   2.0081   0.8942 0.6485908 1.343175 
1 1 1   31   27   15 o   3.0291   0.7163   0.1016   0.0510   0.1142   0.0744   0.0904   0.0701   3.1688   1.0286   2.8895   0.9971 0.2793031 1.432535 
1 1 1   31   27   16 o   1.9866   0.6218  -0.0138   0.0496  -0.0388   0.0698   0.0118   0.0706   1.8175   0.8350   2.1558   0.9217 -0.3382428 1.243654 
1 1 1   31   27   17 o   2.8104   0.6850   0.0839   0.0472   0.0654   0.0667   0.1025   0.0667   2.5992   0.9642   3.0216   0.9732 -0.4223986 1.369997 
1 1 1   31   27   18 o   3.2599   0.6759   0.1212   0.0468   0.1131   0.0640   0.1306   0.0688   3.1526   0.9424   3.3673   0.9691 -0.2147121 1.351759 
1 1 1   31   27   19 o   4.4943   0.5116   0.2209   0.0439   0.1730   0.0626   0.2672   0.0615   3.9346   0.8224   5.0539   0.6089 -1.119317 1.023295 
1 1 1   31   27   20 o   3.6890   0.9152   0.1626   0.0838   0.1717   0.1188   0.1536   0.1181   3.7657   1.2987   3.6123   1.2898 0.1533864 1.830403 
1 1 1   31   28    0 o   2.0095   0.8250   0.0593   0.0754   0.0593   0.0754   0.0593   0.0754   2.0095   1.1668   2.0095   1.1668 0.000000 0.000000 
1 1 1   31   28    1 o   2.3351   0.6786   0.0239   0.0533   0.0652   0.0744  -0.0194   0.0762   2.6511   1.0102   2.0191   0.9064 0.6319647 1.357283 
1 1 1   31   28    2 o   2.1580   0.6475   0.0043   0.0508   0.0483   0.0719  -0.0395   0.0718   2.4731   0.9799   1.8429   0.8467 0.6301670 1.294998 
1 1 1   31   28    3 o   2.6455   0.7022   0.0658   0.0510   0.0466   0.0733   0.0838   0.0709   2.4709   0.9860   2.8201   1.0000 -0.3491521 1.404393 
1 1 1   31   28    4 o   3.7583   0.6451   0.1611   0.0502   0.0956   0.0697   0.2317   0.0723   2.9468   0.9950   4.5698   0.8212 -1.622983 1.290116 
1 1 1   31   28    5 o   2.3881   0.6851   0.0261   0.0537   0.0775   0.0776  -0.0210   0.0744   2.7921   1.0395   1.9842   0.8928 0.8079813 1.370280 
1 1 1   31   28    6 f   3.2439   0.6930   0.1205   0.0496   0.1453   0.0692   0.0944   0.0712   3.5500   0.9537   2.9378   1.0056 0.6122239 1.385958 
1 1 1   31   28    7 o   3.0474   0.7078   0.1030   0.0509   0.0749   0.0726   0.1301   0.0714   2.7360   1.0080   3.3588   0.9938 -0.6227806 1.415537 
1 1 1   31   28    8 o   2.5083   0.6733   0.0535   0.0483   0.0839   0.0668   0.0202   0.0700   2.8030   0.9731   2.2136   0.9308 0.5894194 1.346554 
1 1 1   31   28    9 f   4.0650   0.5596   0.1834   0.0438   0.1935   0.0613   0.1727   0.0627   4.1985   0.7578   3.9315   0.8235 0.2670102 1.119114 
1 1 1   31   28   10 o   1.9250   0.5997  -0.0128   0.0463   0.0181   0.0627  -0.0498   0.0688   2.1070   0.8832   1.7429   0.8116 0.3641280 1.199461 
1 1 1   31   28   11 o   1.9716   0.6047   0.0001   0.0445   0.0140   0.0628  -0.0141   0.0632   2.0738   0.8771   1.8695   0.8327 0.2042674 1.209374 
1 1 1   31   28   12 o   3.7028   0.5785   0.1539   0.0418   0.1384   0.0597   0.1687   0.0585   3.4981   0.8582   3.9074   0.7758 -0.4093330 1.156925 
1 1 1   31   28   13 o   2.6455   0.7598   0.0484   0.0617   0.0328   0.0793   0.0722   0.0981   2.4148   1.0015   2.8761   1.1430 -0.4613643 1.519676 
1 1 1   32    1    0 o   87.139   0.8919   76.020   2.1971   76.020   2.1971   76.020   2.1971   87.139   1.2613   87.139   1.2613 0.000000 0.000000 
1 1 1   32    1    1 o   84.865   0.9493   71.911   1.5887   70.970   2.0734   73.248   2.4722   84.202   1.2312   85.527   1.4453 -1.324600 1.898620 
1 1 1   32    1    2 o   44.574   1.1382   19.902   1.0147   19.806   1.4317   19.999   1.4384   44.466   1.6098   44.682   1.6096 -0.2167244 2.276489 
1 1 1   32    1    3 o   44.962   1.1525   20.257   1.0357   20.429   1.4423   20.074   1.4881   45.160   1.5969   44.764   1.6621 0.3965988 2.304932 
1 1 1   32    1    4 o   79.943   0.9633   64.139   1.5330   62.282   2.2620   65.717   2.0847   78.865   1.4341   81.021   1.2865 -2.155960 1.926611 
1 1 1   32    1    5 o   71.512   1.0571   50.867   1.4998   53.886   2.2952   48.616   1.9813   73.347   1.5646   69.678   1.4218 3.668938 2.114136 
1 1 1   32    1    6 o   33.221   1.4291   11.069   0.9490   11.143   1.3232   10.992   1.3618   33.336   1.9846   33.106   2.0567 0.2292824 2.858129 
1 1 1   32    1    7 o   48.141   1.0858   23.234   1.0439   23.632   1.4449   22.800   1.5100   48.575   1.4872   47.707   1.5825 0.8680840 2.171685 
1 1 1   32    1    8 o   9.6115   2.8469   0.1228   0.9232  -0.1256   1.2643   0.4065   1.3514   8.9712   3.8694   10.252   4.1768 -1.280663 5.693708 
1 1 1   32    1    9 o   53.923   1.0707   29.040   1.1505   28.179   1.5526   30.087   1.7133   53.042   1.4636   54.803   1.5631 -1.760490 2.141354 
1 1 1   32    1   10 o   23.565   2.0091   5.5608   0.9436   4.9556   1.2908   6.2555   1.3829   22.191   2.9083   24.939   2.7725 -2.748259 4.018105 
1 1 1   32    1   11 o   63.800   0.9830   40.723   1.2509   41.327   1.8445   40.208   1.7022   64.234   1.4357   63.366   1.3431 0.8685493 1.966055 
1 1 1   32    1   12 o   41.719   1.1926   17.455   0.9937   18.614   1.4108   16.314   1.3998   43.097   1.6368   40.342   1.7350 2.755524 2.385209 
1 1 1   32    1   13 o   45.649   1.0837   20.878   0.9893   20.831   1.3876   20.928   1.4108   45.597   1.5216   45.702   1.5435 -0.1051025 2.167383 
1 1 1   32    1   14 o   23.040   1.8225   5.3539   0.8372   4.9431   1.1950   5.7500   1.1733   22.163   2.6960   23.917   2.4530 -1.753689 3.644925 
1 1 1   32    1   15 o  104.910   0.8212  110.162   1.7156  110.558   2.5487  109.833   2.3199  105.076   1.2128  104.743   1.1074 0.3336563 1.642328 
1 1 1   32    1   16 o   93.354   0.7950   87.149   1.4759   88.230   2.2141   86.285   1.9800   93.868   1.1793   92.839   1.0664 1.029121 1.589965 
1 1 1   32    1   17 o  102.611   0.7722  105.306   1.5799  104.033   2.1469  106.810   2.3335  101.939   1.0530  103.282   1.1297 -1.342728 1.544352 
1 1 1   32    1   18 o   67.437   0.7359   45.522   0.9924   46.463   1.4122   44.605   1.3948   68.125   1.0365   66.748   1.0448 1.377060 1.471715 
1 1 1   32    1   19 o   44.975   0.8806   20.265   0.7920   19.854   1.1207   20.674   1.1193   44.519   1.2587   45.430   1.2319 -0.9114914 1.761184 
1 1 1   32    1   20 o   32.637   1.0833   10.683   0.7069   10.389   1.0000   10.977   0.9994   32.186   1.5535   33.088   1.5103 -0.9015846 2.166631 
1 1 1   32    1   21 o   29.109   1.1556   8.4937   0.6722   9.0176   0.9649   7.9999   0.9369   29.982   1.6091   28.237   1.6589 1.745214 2.311124 
1 1 1   32    1   22 o   80.344   0.6885   64.622   1.1063   64.005   1.5511   65.261   1.5783   79.954   0.9700   80.734   0.9775 -0.7801819 1.377053 
1 1 1   32    1   23 o   48.771   0.8074   23.893   0.7839   24.566   1.0674   23.106   1.1549   49.523   1.0777   48.019   1.2025 1.504440 1.614790 
1 1 1   32    1   24 o   34.374   0.9372   11.834   0.6439   12.286   0.9303   11.417   0.8920   35.004   1.3289   33.743   1.3218 1.260193 1.874360 
1 1 1   32    1   25 o   38.607   0.8464   14.952   0.6530   14.300   0.9262   15.596   0.9206   37.767   1.2262   39.447   1.1669 -1.679466 1.692727 
1 1 1   32    1   26 o   16.589   1.7298   2.7774   0.5728   2.8377   0.8403   2.7250   0.7829   16.753   2.5079   16.426   2.3830 0.3271885 3.459522 
1 1 1   32    1   27 o   75.452   0.6255   57.014   0.9438   56.885   1.3324   57.144   1.3372   75.366   0.8840   75.537   0.8851 -0.1709900 1.250926 
1 1 1   32    1   28 o   51.857   0.7229   26.950   0.7496   27.568   1.0643   26.342   1.0560   52.447   1.0146   51.266   1.0299 1.181484 1.445718 
1 1 1   32    1   29 o   38.178   0.8424   14.618   0.6430   14.330   0.8943   14.926   0.9252   37.790   1.1832   38.567   1.1995 -0.7770348 1.684870 
1 1 1   32    1   30 o   50.511   0.6946   25.545   0.7010   24.814   0.9655   26.359   1.0193   49.750   0.9703   51.271   0.9940 -1.521320 1.389112 
1 1 1   32    1   31 o   26.799   0.9455   7.2200   0.5067   7.3566   0.7184   7.0848   0.7148   27.053   1.3279   26.546   1.3463 0.5063477 1.890986 
1 1 1   32    1   32 o   66.091   0.5877   43.780   0.7767   44.068   1.0918   43.484   1.1051   66.313   0.8232   65.869   0.8389 0.4436951 1.175344 
1 1 1   32    1   33 o   30.389   0.7667   9.2403   0.4651   9.9246   0.6822   8.6458   0.6358   31.436   1.0850   29.341   1.0834 2.094982 1.533313 
1 1 1   32    1   34 o   28.549   0.7469   8.1379   0.4236   8.6198   0.6444   7.7713   0.5620   29.283   1.1003   27.816   1.0102 1.467104 1.493746 
1 1 1   32    1   35 o   45.830   0.5474   21.105   0.5006   20.366   0.7251   21.777   0.6919   45.058   0.8046   46.603   0.7423 -1.545033 1.094731 
1 1 1   32    1   36 o   6.9102   1.7896   0.3870   0.3351   0.1459   0.4969   0.5881   0.4539   6.1373   2.5219   7.6830   2.5398 -1.545666 3.579220 
1 1 1   32    1   37 o   6.1510   1.7943   0.1315   0.3616   0.2688   0.4901  -0.0327   0.5358   6.4962   2.5631   5.8059   2.5117 0.6903796 3.588570 
1 1 1   32    1   38 o   23.081   0.8581   5.4257   0.3915   5.0764   0.5891   5.7019   0.5239   22.389   1.3156   23.773   1.1019 -1.383972 1.716102 
1 1 1   32    1   39 o   18.513   0.8975   3.4737   0.3318   3.4875   0.4578   3.4584   0.4817   18.559   1.2333   18.468   1.3042 0.9108353E-01 1.794995 
1 1 1   32    1   40 o   30.271   0.5621   9.1988   0.3396   8.9577   0.4628   9.4802   0.4999   29.846   0.7753   30.695   0.8142 -0.8493156 1.124281 
1 1 1   32    1   41 f   21.815   0.7226   4.8614   0.3106   5.1440   0.4129   4.4933   0.4712   22.577   0.9145   21.053   1.1191 1.523731 1.445257 
1 1 1   32    1   42 o   21.315   0.6450   4.5792   0.2744   4.3995   0.3736   4.7897   0.4043   20.867   0.8952   21.764   0.9289 -0.8970108 1.290057 
1 1 1   32    1   43 o   26.528   0.5221   7.1001   0.2767   7.3090   0.3862   6.8799   0.3966   26.935   0.7169   26.121   0.7591 0.8142815 1.044137 
1 1 1   32    1   44 o   5.8821   1.5237   0.3207   0.2349   0.3541   0.3159   0.2794   0.3515   5.9960   2.1126   5.7682   2.1961 0.2278528 3.047311 
1 1 1   32    1   45 o   4.5032   1.3651   0.0067   0.2260   0.1319   0.2934  -0.1761   0.3545   4.8155   1.9518   4.1910   1.9090 0.6244402 2.730181 
1 1 1   32    1   46 o   18.885   0.5846   3.5925   0.2198   3.3258   0.2943   3.9290   0.3306   18.104   0.8127   19.667   0.8404 -1.563509 1.169125 
1 1 1   32    1   47 f   7.5249   1.2947   0.6416   0.1938   0.5560   0.2721   0.7297   0.2762   6.9860   1.8983   8.0637   1.7610 -1.077714 2.589345 
1 1 1   32    1   48 f   8.8471   1.0599   0.8558   0.1812   0.7153   0.2557   0.9975   0.2567   7.9829   1.6571   9.7114   1.3219 -1.728515 2.119747 
1 1 1   32    1   49 o   4.0138   1.1505   0.0431   0.1531  -0.1107   0.2042   0.2405   0.2313   3.1310   1.4341   4.8966   1.7996 -1.765661 2.301095 
1 1 1   32    1   50 o   9.6077   0.7550   0.9718   0.1450   0.9751   0.2075   0.9686   0.2028   9.6190   1.0786   9.5965   1.0566 0.2250290E-01 1.509933 
1 1 1   32    1   51 o   9.8073   0.6463   1.0037   0.1267   0.9616   0.1753   1.0495   0.1832   9.5930   0.9139   10.022   0.9142 -0.4287376 1.292664 
1 1 1   32    1   52 o   4.5520   1.1331   0.2269   0.1280   0.2723   0.1917   0.1905   0.1720   4.8492   1.6508   4.2547   1.5527 0.5945110 2.266244 
1 1 1   32    1   53 o   5.4146   1.0183   0.3448   0.1122   0.3950   0.1670   0.3035   0.1514   5.7665   1.4487   5.0627   1.4313 0.7038150 2.036531 
1 1 1   32    1   54 o   9.1516   0.5458   0.8785   0.0990   0.8610   0.1313   0.9016   0.1508   9.0737   0.7236   9.2295   0.8172 -0.1558628 1.091541 
1 1 1   32    1   55 o   6.6008   0.8723   0.5369   0.1064   0.4233   0.1729   0.6061   0.1349   5.7412   1.4920   7.4604   0.9043 -1.719150 1.744669 
1 1 1   32    1   56 o   3.9517   0.9216   0.1888   0.0883   0.1185   0.1242   0.2606   0.1255   3.3537   1.2980   4.5496   1.3087 -1.195885 1.843256 
1 1 1   32    1   57 o   2.6878   0.8538  -0.0322   0.0981   0.0573   0.1443  -0.1090   0.1337   3.0824   1.3177   2.2932   1.0861 0.7891755 1.707643 
1 1 1   32    1   58 o   4.1416   0.8864   0.2102   0.0780   0.2160   0.1287   0.2069   0.0981   4.1391   1.3526   4.1440   1.1460 -0.4930973E-02 1.772800 
1 1 1   32    1   59 o   2.4630   0.7469   0.0203   0.0657   0.0105   0.0996   0.0278   0.0874   2.4678   1.0753   2.4581   1.0370 0.9705305E-02 1.493897 
1 1 1   32    1   60 o   3.8719   0.7776   0.1779   0.0650   0.2290   0.0921   0.1272   0.0917   4.4122   1.0561   3.3317   1.1418 1.080552 1.555289 
1 1 1   32    1   61 o   2.1331   0.6863  -0.0332   0.0644  -0.0226   0.0887  -0.0450   0.0937   2.1592   0.9732   2.1070   0.9679 0.5216622E-01 1.372511 
1 1 1   32    1   62 o   3.1973   0.7440   0.1156   0.0549   0.1263   0.0814   0.1067   0.0744   3.3107   1.0753   3.0840   1.0286 0.2266989 1.488071 
1 1 1   32    1   63 o   2.1566   0.6730  -0.0119   0.0556   0.0232   0.0901  -0.0335   0.0706   2.4532   1.0447   1.8601   0.8486 0.5930554 1.345949 
1 1 1   32    1   64 f   2.6179   0.6983   0.0632   0.0495   0.0768   0.0761   0.0532   0.0652   2.7760   1.0301   2.4597   0.9431 0.3162324 1.396621 
1 1 1   32    1   65 o   2.4108   0.6938   0.0382   0.0524   0.0427   0.0785   0.0345   0.0704   2.4848   1.0085   2.3368   0.9530 0.1479547 1.387568 
1 1 1   32    2    0 f   20.554   2.4671   4.5424   1.3229   4.5424   1.3229   4.5424   1.3229   20.554   3.4890   20.554   3.4890 0.000000 0.000000 
1 1 1   32    2    1 o   15.685   2.8008   2.5876   0.8807   2.3953   1.2545   2.7745   1.2367   15.125   4.0608   16.245   3.8586 -1.119647 5.601682 
1 1 1   32    2    2 o   23.177   1.9253   5.4088   0.8912   5.1404   1.2706   5.6687   1.2503   22.606   2.8103   23.748   2.6324 -1.141766 3.850626 
1 1 1   32    2    3 o   19.067   2.5485   3.7497   0.9344   3.7941   1.2136   3.6851   1.4643   19.407   3.1267   18.726   4.0253 0.6812630 5.097008 
1 1 1   32    2    4 o   32.773   1.4752   10.809   0.9639   10.067   1.3836   11.510   1.3436   31.671   2.1844   33.875   1.9831 -2.204226 2.950307 
1 1 1   32    2    5 o   16.456   2.6865   2.8085   0.8758   2.0419   1.1904   3.7128   1.2929   14.037   4.0285   18.875   3.5552 -4.838470 5.372975 
1 1 1   32    2    6 o   75.786   0.9495   57.498   1.4351   57.284   1.9552   57.749   2.1132   75.636   1.2925   75.935   1.3914 -0.2988358 1.899094 
1 1 1   32    2    7 o   14.865   2.9670   2.2785   0.9185   2.0367   1.2391   2.5734   1.3684   14.060   4.1346   15.670   4.2565 -1.610451 5.933996 
1 1 1   32    2    8 o   78.827   0.9690   62.078   1.5090   61.266   1.9787   63.206   2.3329   78.221   1.2648   79.432   1.4685 -1.210716 1.938072 
1 1 1   32    2    9 o   59.568   0.9752   35.532   1.1614   35.264   1.6173   35.816   1.6688   59.337   1.3628   59.798   1.3954 -0.4607162 1.950492 
1 1 1   32    2   10 o   27.310   1.6546   7.5022   0.9019   8.0749   1.2777   6.9334   1.2732   28.354   2.2531   26.265   2.4238 2.089516 3.309236 
1 1 1   32    2   11 o   32.527   1.3383   10.626   0.8688   9.8201   1.2260   11.438   1.2314   31.283   1.9595   33.771   1.8232 -2.487131 2.676505 
1 1 1   32    2   12 o   39.558   1.1412   15.718   0.9007   14.531   1.2792   16.884   1.2683   38.070   1.6801   41.045   1.5450 -2.974865 2.282469 
1 1 1   32    2   13 o   80.743   0.8509   65.498   1.3480   64.162   2.1116   66.417   1.7512   80.034   1.3192   81.451   1.0750 -1.417053 1.701750 
1 1 1   32    2   14 o   16.896   2.2026   2.9497   0.7224   3.5820   1.0338   2.3462   1.0099   18.855   2.7415   14.936   3.4481 3.918837 4.405151 
1 1 1   32    2   15 o   68.709   0.7668   47.241   1.0534   48.625   1.5103   45.930   1.4699   69.688   1.0836   67.730   1.0851 1.958267 1.533510 
1 1 1   32    2   16 o   81.617   0.7580   66.685   1.2368   66.239   1.7242   67.157   1.7752   81.337   1.0599   81.897   1.0838 -0.5593109 1.515947 
1 1 1   32    2   17 o  108.957   0.7737  118.883   1.6859  119.601   2.3787  118.159   2.3898  109.289   1.0883  108.626   1.1000 0.6624298 1.547355 
1 1 1   32    2   18 o   65.039   0.7543   42.352   0.9811   41.874   1.3774   42.845   1.3979   64.667   1.0650   65.412   1.0686 -0.7453232 1.508651 
1 1 1   32    2   19 o   64.074   0.7433   41.109   0.9525   41.296   1.3527   40.926   1.3414   64.218   1.0532   63.930   1.0491 0.2881279 1.486551 
1 1 1   32    2   20 o   25.657   1.3148   6.6301   0.6727   6.1092   0.9583   7.1362   0.9445   24.655   1.9434   26.658   1.7716 -2.003069 2.629667 
1 1 1   32    2   21 o   45.327   0.8333   20.578   0.7552   20.891   1.0851   20.283   1.0517   45.661   1.1882   44.993   1.1688 0.6679039 1.666696 
1 1 1   32    2   22 o   16.626   1.9054   2.8546   0.6080   3.5270   0.8743   2.2248   0.8461   18.701   2.3377   14.551   3.0095 4.149916 3.810771 
1 1 1   32    2   23 o   39.611   0.8517   15.740   0.6742   15.169   0.9598   16.296   0.9473   38.899   1.2337   40.323   1.1746 -1.423882 1.703473 
1 1 1   32    2   24 o   45.029   0.7636   20.281   0.6866   20.920   1.0058   19.724   0.9396   45.690   1.1007   44.368   1.0589 1.321404 1.527284 
1 1 1   32    2   25 o   61.978   0.6675   38.466   0.8273   39.047   1.1830   37.909   1.1573   62.435   0.9474   61.520   0.9406 0.9155350 1.335008 
1 1 1   32    2   26 o   7.9256   2.2283   0.3296   0.5355   0.0990   0.7886   0.5268   0.7293   7.4577   3.1294   8.3934   3.1730 -0.9356771 4.456530 
1 1 1   32    2   27 f   58.323   0.6602   34.117   0.7683   33.606   1.1220   34.568   1.0541   57.907   0.9688   58.739   0.8973 -0.8315926 1.320491 
1 1 1   32    2   28 o   44.009   0.7123   19.448   0.6259   18.784   0.9016   20.066   0.8697   43.279   1.0416   44.740   0.9720 -1.461647 1.424665 
1 1 1   32    2   29 o   20.237   1.4080   4.1504   0.5685   4.3048   0.7867   3.9818   0.8223   20.641   1.9057   19.833   2.0732 0.8083763 2.815968 
1 1 1   32    2   30 o   27.784   1.0313   7.8049   0.5697   8.1725   0.7763   7.3759   0.8385   28.507   1.3616   27.060   1.5494 1.447384 2.062658 
1 1 1   32    2   31 o   38.470   0.7633   14.856   0.5872   15.022   0.8345   14.693   0.8265   38.683   1.0787   38.257   1.0802 0.4259224 1.526518 
1 1 1   32    2   32 o   10.843   2.1340   1.2712   0.4816   1.4255   0.6312   1.0562   0.7452   11.544   2.7658   10.142   3.2506 1.401687 4.267992 
1 1 1   32    2   33 o   16.449   1.4392   2.7269   0.4696   2.2858   0.6318   3.2712   0.7019   14.967   2.1106   17.930   1.9573 -2.963134 2.878483 
1 1 1   32    2   34 o   48.596   0.6056   23.690   0.5870   23.518   0.8000   23.890   0.8641   48.412   0.8262   48.780   0.8857 -0.3683777 1.211259 
1 1 1   32    2   35 o   27.852   0.7959   7.8123   0.4430   7.8408   0.6403   7.7861   0.6135   27.897   1.1475   27.808   1.1030 0.8966827E-01 1.591701 
1 1 1   32    2   36 o   28.314   0.7014   8.0642   0.3968   7.9609   0.5484   8.1777   0.5749   28.127   0.9749   28.501   1.0086 -0.3742676 1.402758 
1 1 1   32    2   37 o   7.0991   1.8276   0.4478   0.3368   0.4113   0.4708   0.4861   0.4821   6.9293   2.5640   7.2689   2.6051 -0.3396397 3.655198 
1 1 1   32    2   38 o   32.995   0.5726   10.929   0.3765   10.737   0.5095   11.159   0.5590   32.685   0.7794   33.306   0.8392 -0.6212311 1.145290 
1 1 1   32    2   39 o   22.967   0.6871   5.3264   0.3147   5.3842   0.4307   5.2601   0.4610   23.109   0.9319   22.825   1.0099 0.2841568 1.374176 
1 1 1   32    2   40 o   25.163   0.6045   6.4040   0.3030   6.6565   0.4152   6.1165   0.4431   25.706   0.8076   24.620   0.8998 1.086330 1.209044 
1 1 1   32    2   41 o   15.445   0.8562   2.4250   0.2635   2.3574   0.3561   2.5068   0.3919   15.217   1.1701   15.672   1.2502 -0.4551687 1.712316 
1 1 1   32    2   42 o   18.341   0.7641   3.4295   0.2794   3.1312   0.3965   3.7237   0.3937   17.532   1.1308   19.149   1.0281 -1.617357 1.528289 
1 1 1   32    2   43 f   5.7242   1.4421   0.2011   0.2366  -0.1241   0.3197   0.5945   0.3517   4.1072   1.8496   7.3411   2.2130 -3.233876 2.884145 
1 1 1   32    2   44 o   10.097   1.1998   1.1391   0.2262   1.4905   0.3116   0.7480   0.3287   12.015   1.2968   8.1795   2.0190 3.835894 2.399592 
1 1 1   32    2   45 o   10.265   1.1465   1.1102   0.2232   0.7819   0.2970   1.5368   0.3385   8.3943   1.8200   12.135   1.3949 -3.740975 2.293074 
1 1 1   32    2   46 o   19.305   0.5508   3.7884   0.2122   3.7652   0.2903   3.8150   0.3109   19.252   0.7540   19.358   0.8030 -0.1065540 1.101503 
1 1 1   32    2   47 o   6.3387   1.3330   0.4596   0.1814   0.4867   0.2613   0.4345   0.2521   6.5043   1.8940   6.1731   1.8763 0.3311954 2.666014 
1 1 1   32    2   48 o   12.467   0.6522   1.6062   0.1624   1.6911   0.2296   1.5211   0.2299   12.808   0.8962   12.125   0.9478 0.6822414 1.304420 
1 1 1   32    2   49 o   4.5147   1.2006   0.1913   0.1499   0.1228   0.2121   0.2597   0.2120   4.1253   1.6646   4.9041   1.7305 -0.7787533 2.401139 
1 1 1   32    2   50 o   5.2132   1.1222   0.3132   0.1346   0.4297   0.1862   0.1858   0.1947   6.0762   1.5313   4.3503   1.6409 1.725861 2.244463 
1 1 1   32    2   51 o   9.6608   0.6391   0.9765   0.1228   0.8406   0.1690   1.1285   0.1787   8.9291   0.9461   10.393   0.8596 -1.463412 1.278278 
1 1 1   32    2   52 o   6.6467   0.9087   0.5031   0.1174   0.4586   0.1743   0.5400   0.1588   6.2478   1.4258   7.0455   1.1269 -0.7976809 1.817358 
1 1 1   32    2   53 o   6.9685   0.7193   0.5399   0.0940   0.3809   0.1314   0.7064   0.1344   5.7626   1.1805   8.1744   0.8222 -2.411829 1.438604 
1 1 1   32    2   54 o   4.0495   0.9428   0.1972   0.0884   0.1959   0.1233   0.1986   0.1268   4.0388   1.3239   4.0602   1.3427 -0.2132797E-01 1.885638 
1 1 1   32    2   55 o   3.1149   0.9006   0.0793   0.0888   0.1085   0.1324   0.0555   0.1197   3.3206   1.3253   2.9093   1.2199 0.4112368 1.801267 
1 1 1   32    2   56 f   5.8430   0.7017   0.3979   0.0774   0.3011   0.1139   0.4810   0.1056   5.0055   1.1598   6.6804   0.7902 -1.674932 1.403384 
1 1 1   32    2   57 o   2.8366   0.8142   0.0611   0.0736   0.0230   0.1109   0.0911   0.0984   2.6461   1.1437   3.0270   1.1590 -0.3808997 1.628309 
1 1 1   32    2   58 o   4.8433   0.7157   0.2716   0.0672   0.2983   0.0956   0.2457   0.0943   5.1094   0.9710   4.5773   1.0517 0.5320640 1.431462 
1 1 1   32    2   59 o   2.8652   0.7471   0.0827   0.0587   0.0337   0.0943   0.1138   0.0751   2.5652   1.0796   3.1653   1.0329 -0.6000261 1.494121 
1 1 1   32    2   60 o   4.4957   0.8027   0.2419   0.0721   0.2562   0.1054   0.2294   0.0990   4.6153   1.1456   4.3760   1.1248 0.2393003 1.605493 
1 1 1   32    2   61 o   3.0095   0.7968   0.0892   0.0670   0.0439   0.0979   0.1291   0.0920   2.6672   1.1097   3.3518   1.1436 -0.6846099 1.593561 
1 1 1   32    2   62 o   2.2222   0.6971  -0.0254   0.0653  -0.1028   0.0979   0.0367   0.0877   1.9182   0.9163   2.5261   1.0508 -0.6079254 1.394238 
1 1 1   32    2   63 o   2.7751   0.7616   0.0682   0.0624   0.0978   0.0811   0.0254   0.0976   3.0094   1.0692   2.5407   1.0850 0.4687026 1.523290 
1 1 1   32    2   64 o   1.9412   0.6108  -0.0156   0.0484   0.0053   0.0661  -0.0398   0.0713   2.0487   0.8841   1.8336   0.8429 0.2150267 1.221533 
1 1 1   32    3    0 o   22.391   2.6775   5.3936   1.5655   5.3936   1.5655   5.3936   1.5655   22.391   3.7865   22.391   3.7865 0.000000 0.000000 
1 1 1   32    3    1 o   49.050   1.0544   24.102   1.0339   24.182   1.4843   24.028   1.4410   49.127   1.5107   48.972   1.4712 0.1542854 2.108733 
1 1 1   32    3    2 o   33.926   1.3480   11.541   0.9144   11.222   1.2794   11.875   1.3075   33.446   1.9126   34.406   1.9000 -0.9599724 2.695936 
1 1 1   32    3    3 o   69.727   0.8916   48.651   1.2428   50.643   1.7827   46.767   1.7335   71.116   1.2534   68.338   1.2684 2.777306 1.783175 
1 1 1   32    3    4 o   98.743   1.0079   97.530   1.9881   94.809   2.7335  100.585   2.8967   97.286   1.4049  100.200   1.4455 -2.914513 2.015719 
1 1 1   32    3    5 o   66.108   0.9335   43.774   1.2341   43.465   1.7551   44.077   1.7357   65.876   1.3321   66.340   1.3082 -0.4638443 1.867055 
1 1 1   32    3    6 o   30.182   1.4905   9.2023   0.8940   10.078   1.2414   8.2586   1.2886   31.691   1.9587   28.672   2.2471 3.018824 2.980947 
1 1 1   32    3    7 o   54.609   0.9443   29.884   1.0306   29.489   1.4808   30.255   1.4351   54.257   1.3646   54.961   1.3056 -0.7045784 1.888573 
1 1 1   32    3    8 o   23.292   1.8649   5.4840   0.8650   5.9258   1.2057   5.0154   1.2418   24.272   2.4837   22.313   2.7826 1.958805 3.729857 
1 1 1   32    3    9 o   54.087   0.9145   29.322   0.9877   28.933   1.4327   29.674   1.3635   53.743   1.3329   54.432   1.2525 -0.6891670 1.829087 
1 1 1   32    3   10 o   36.687   1.1562   13.407   0.8454   14.637   1.2601   12.401   1.1401   38.206   1.6491   35.168   1.6210 3.038055 2.312356 
1 1 1   32    3   11 f   44.088   0.9486   19.471   0.8357   19.547   1.2086   19.402   1.1568   44.169   1.3682   44.008   1.3143 0.1606293 1.897229 
1 1 1   32    3   12 o   61.516   0.8107   37.940   0.9961   35.853   1.4140   39.994   1.4033   59.833   1.1817   63.199   1.1102 -3.366768 1.621401 
1 1 1   32    3   13 o   56.175   0.8264   31.592   0.9280   31.951   1.3363   31.258   1.2898   56.481   1.1830   55.868   1.1543 0.6134605 1.652836 
1 1 1   32    3   14 o   48.417   0.8755   23.486   0.8473   22.537   1.1945   24.448   1.2021   47.430   1.2592   49.403   1.2167 -1.973629 1.750938 
1 1 1   32    3   15 o   29.865   1.2075   8.9423   0.7208   9.4220   1.0344   8.4896   1.0049   30.644   1.6877   29.086   1.7275 1.557953 2.415072 
1 1 1   32    3   16 o   35.672   1.0244   12.758   0.7298   13.683   1.0410   11.863   1.0233   36.946   1.4088   34.397   1.4875 2.549252 2.048729 
1 1 1   32    3   17 o   19.237   1.7176   3.7258   0.6606   3.8614   0.9494   3.5985   0.9197   19.577   2.4248   18.898   2.4333 0.6785870 3.435233 
1 1 1   32    3   18 f   29.113   1.1670   8.5100   0.6793   8.3817   0.9679   8.6345   0.9536   28.895   1.6749   29.331   1.6255 -0.4357433 2.333978 
1 1 1   32    3   19 o   23.380   1.3797   5.5209   0.6422   5.0238   0.9210   5.9913   0.8959   22.344   2.0610   24.416   1.8347 -2.072531 2.759336 
1 1 1   32    3   20 o   29.547   1.0971   8.7789   0.6467   8.0813   0.9156   9.4733   0.9135   28.369   1.6138   30.725   1.4866 -2.356001 2.194144 
1 1 1   32    3   21 o   74.398   0.6799   55.428   1.0116   56.609   1.4400   54.276   1.4214   75.181   0.9577   73.615   0.9654 1.566330 1.359846 
1 1 1   32    3   22 o   11.611   2.3142   1.4007   0.5629   1.6340   0.8176   1.1905   0.7761   12.439   3.2506   10.783   3.2949 1.656409 4.628456 
1 1 1   32    3   23 o   29.329   1.0179   8.6311   0.5969   8.8091   0.8559   8.4625   0.8330   29.623   1.4446   29.035   1.4345 0.5877743 2.035844 
1 1 1   32    3   24 f   43.584   0.7470   19.016   0.6507   19.692   0.9416   18.397   0.9003   44.325   1.0622   42.844   1.0506 1.481163 1.494009 
1 1 1   32    3   25 o   94.795   0.6691   90.045   1.2685   89.928   1.7875   90.164   1.8003   94.734   0.9434   94.857   0.9490 -0.1230164 1.338138 
1 1 1   32    3   26 o   16.898   1.5588   2.9430   0.5159   2.3276   0.7439   3.5136   0.7163   15.140   2.4566   18.657   1.9196 -3.516807 3.117631 
1 1 1   32    3   27 o   31.928   0.8444   10.219   0.5371   10.411   0.7991   10.061   0.7253   32.196   1.2411   31.661   1.1454 0.5352497 1.688854 
1 1 1   32    3   28 f   62.148   0.6308   38.684   0.7812   38.358   1.0582   39.074   1.1581   61.867   0.8552   62.429   0.9275 -0.5624924 1.261608 
1 1 1   32    3   29 f   26.622   0.9520   7.1484   0.5053   7.4946   0.6995   6.7706   0.7308   27.305   1.2809   25.938   1.4087 1.366350 1.903964 
1 1 1   32    3   30 o   42.667   0.6602   18.266   0.5631   18.411   0.7870   18.114   0.8062   42.842   0.9184   42.492   0.9487 0.3508720 1.320420 
1 1 1   32    3   31 o   12.000   2.0622   1.5541   0.4894   1.6208   0.6649   1.4753   0.7228   12.300   2.7697   11.700   3.0559 0.6000423 4.124345 
1 1 1   32    3   32 o   38.340   0.6934   14.772   0.5315   14.483   0.7558   15.055   0.7477   37.966   0.9953   38.714   0.9656 -0.7485428 1.386752 
1 1 1   32    3   33 o   35.261   0.6984   12.498   0.4925   12.519   0.6976   12.477   0.6955   35.291   0.9884   35.232   0.9871 0.5904007E-01 1.396823 
1 1 1   32    3   34 o   26.990   0.8000   7.2814   0.4293   6.8247   0.5708   7.8761   0.6513   26.030   1.0964   27.950   1.1652 -1.920149 1.599917 
1 1 1   32    3   35 o   17.884   1.1226   3.2532   0.4012   3.2246   0.5549   3.2845   0.5807   17.807   1.5581   17.961   1.6167 -0.1532116 2.245296 
1 1 1   32    3   36 o   27.625   0.7137   7.6041   0.3920   6.7855   0.5228   8.6558   0.5926   25.946   1.0075   29.304   1.0111 -3.357544 1.427373 
1 1 1   32    3   37 o   47.194   0.5258   22.414   0.4924   22.100   0.7415   22.661   0.6585   46.883   0.7908   47.505   0.6931 -0.6213226 1.051555 
1 1 1   32    3   38 o   28.547   0.5951   8.1931   0.3377   8.0880   0.4520   8.3258   0.5081   28.351   0.7972   28.744   0.8838 -0.3932476 1.190217 
1 1 1   32    3   39 o   18.416   0.7663   3.4485   0.2810   3.5679   0.3837   3.3105   0.4125   18.775   1.0220   18.058   1.1421 0.7171841 1.532619 
1 1 1   32    3   40 o   10.004   1.4593   1.1578   0.2806   1.4431   0.3636   0.7378   0.4412   11.826   1.5373   8.1825   2.4809 3.643774 2.918628 
1 1 1   32    3   41 o   9.2646   1.3877   0.9290   0.2493   0.7609   0.3384   1.1287   0.3688   8.3091   2.0470   10.220   1.8743 -1.911009 2.775418 
1 1 1   32    3   42 o   23.512   0.5722   5.5895   0.2690   5.7306   0.3832   5.4523   0.3778   23.806   0.8048   23.218   0.8135 0.5880070 1.144351 
1 1 1   32    3   43 o   22.912   0.5441   5.3158   0.2489   4.9849   0.3524   5.6454   0.3517   22.191   0.7939   23.633   0.7441 -1.442087 1.088135 
1 1 1   32    3   44 o   14.455   0.7547   2.1435   0.2181   2.1417   0.3056   2.1453   0.3115   14.452   1.0572   14.457   1.0773 -0.5084038E-02 1.509403 
1 1 1   32    3   45 o   16.622   0.6355   2.8246   0.2112   2.7625   0.2944   2.8905   0.3032   16.435   0.8957   16.809   0.9018 -0.3739204 1.271002 
1 1 1   32    3   46 o   7.9895   1.1911   0.7198   0.1845   0.7877   0.2606   0.6515   0.2614   8.4150   1.6060   7.5640   1.7593 0.8509240 2.382127 
1 1 1   32    3   47 o   6.4718   1.1835   0.4778   0.1667   0.2366   0.2343   0.7249   0.2371   4.8869   1.8088   8.0567   1.5269 -3.169830 2.367079 
1 1 1   32    3   48 o   4.1313   1.1735   0.1226   0.1490   0.0783   0.2076   0.1698   0.2140   3.8806   1.6155   4.3820   1.7024 -0.5013363 2.346908 
1 1 1   32    3   49 o   12.333   0.5618   1.5664   0.1383   1.4726   0.1892   1.6741   0.2027   11.938   0.7926   12.727   0.7964 -0.7885675 1.123602 
1 1 1   32    3   50 o   14.914   0.4544   2.2539   0.1341   2.1107   0.1753   2.4560   0.2083   14.368   0.6102   15.461   0.6736 -1.093740 0.9088952 
1 1 1   32    3   51 o   3.4473   1.0032   0.0756   0.1116   0.0609   0.1543   0.0917   0.1615   3.3375   1.3913   3.5571   1.4457 -0.2195399 2.006439 
1 1 1   32    3   52 o   4.9893   0.9056   0.2886   0.0920   0.2194   0.1248   0.3713   0.1363   4.3225   1.3212   5.6562   1.2391 -1.333682 1.811288 
1 1 1   32    3   53 o   3.0887   0.8992   0.0662   0.0897   0.0446   0.1225   0.0911   0.1315   2.9130   1.2284   3.2644   1.3136 -0.3513503 1.798461 
1 1 1   32    3   54 o   4.0293   0.8569   0.1889   0.0793   0.1042   0.1073   0.2912   0.1179   3.1770   1.2122   4.8816   1.2115 -1.704643 1.713822 
1 1 1   32    3   55 o   4.6805   0.8228   0.2610   0.0758   0.2426   0.0984   0.2878   0.1188   4.5181   1.0984   4.8428   1.2253 -0.3246465 1.645534 
1 1 1   32    3   56 o   3.5588   0.8808   0.1485   0.0774   0.1545   0.1140   0.1435   0.1053   3.6121   1.2696   3.5054   1.2214 0.1067066 1.761684 
1 1 1   32    3   57 o   3.1772   0.8383   0.1068   0.0711   0.1131   0.1072   0.1018   0.0949   3.2496   1.2193   3.1048   1.1507 0.1448319 1.676601 
1 1 1   32    3   58 o   2.2791   0.7216  -0.0227   0.0672   0.0179   0.1039  -0.0520   0.0882   2.5541   1.1056   2.0041   0.9277 0.5499177 1.443256 
1 1 1   32    3   59 o   3.0953   0.8165   0.0992   0.0669   0.0923   0.0870   0.1092   0.1047   2.9824   1.1024   3.2083   1.2046 -0.2258527 1.632914 
1 1 1   32    3   60 o   2.2127   0.6990  -0.0227   0.0640  -0.0598   0.0876   0.0198   0.0936   1.9594   0.9137   2.4660   1.0581 -0.5065697 1.397977 
1 1 1   32    3   61 o   2.4672   0.6973   0.0231   0.0568  -0.0422   0.0776   0.0982   0.0833   1.9116   0.8792   3.0229   1.0827 -1.111316 1.394691 
1 1 1   32    3   62 o   2.9506   0.6652   0.0854   0.0491   0.0224   0.0669   0.1587   0.0722   2.1959   0.9159   3.7054   0.9648 -1.509567 1.330362 
1 1 1   32    3   63 o   2.0251   0.6209   0.0019   0.0465   0.0116   0.0671  -0.0070   0.0646   2.1108   0.9004   1.9395   0.8551 0.1712939 1.241768 
1 1 1   32    4    0 o   27.141   1.5158   7.5198   1.1494   7.5198   1.1494   7.5198   1.1494   27.141   2.1437   27.141   2.1437 0.000000 0.000000 
1 1 1   32    4    1 o   71.380   0.8963   51.007   1.2792   52.196   1.8350   49.883   1.7841   72.188   1.2710   70.571   1.2641 1.616882 1.792569 
1 1 1   32    4    2 o  100.529   0.8829  101.071   1.7738  104.992   2.5728   97.520   2.4487  102.384   1.2565   98.675   1.2408 3.708832 1.765870 
1 1 1   32    4    3 o   8.2965   2.5477  -0.2901   0.8079  -0.8432   1.1485   0.2518   1.1367   7.3887   3.3913   9.2043   3.8029 -1.815645 5.095420 
1 1 1   32    4    4 o   10.109   2.7652   0.5430   0.8305  -0.0815   1.1650   1.1884   1.1843   8.6563   3.7238   11.561   4.0889 -2.905107 5.530407 
1 1 1   32    4    5 o   41.706   1.0902   17.436   0.9092   17.898   1.2914   16.982   1.2803   42.255   1.5281   41.157   1.5554 1.097912 2.180487 
1 1 1   32    4    6 o   21.181   1.9921   4.5739   0.8277   3.5354   1.1648   5.6332   1.1763   18.706   3.1133   23.657   2.4862 -4.950235 3.984217 
1 1 1   32    4    7 f   50.417   0.9668   25.484   0.9743   24.803   1.3884   26.146   1.3676   49.750   1.3953   51.083   1.3386 -1.333435 1.933572 
1 1 1   32    4    8 f   66.790   0.8781   44.697   1.1724   45.157   1.6387   44.214   1.6780   67.144   1.2203   66.435   1.2629 0.7090607 1.756108 
1 1 1   32    4    9 o   92.851   0.7787   86.326   1.4461   86.821   2.0570   85.841   2.0333   93.114   1.1046   92.588   1.0980 0.5262222 1.557483 
1 1 1   32    4   10 o   41.727   0.9925   17.458   0.8279   17.714   1.1580   17.189   1.1841   42.043   1.3771   41.412   1.4297 0.6309204 1.985051 
1 1 1   32    4   11 o   36.301   1.0619   13.229   0.7681   13.009   1.1309   13.417   1.0465   36.016   1.5700   36.585   1.4302 -0.5693321 2.123745 
1 1 1   32    4   12 o   94.379   0.7361   89.200   1.3894   88.390   1.9738   89.996   1.9561   93.953   1.0504   94.805   1.0317 -0.8520126 1.472290 
1 1 1   32    4   13 f   51.454   0.8863   26.521   0.9119   25.784   1.2797   27.281   1.2996   50.727   1.2614   52.180   1.2453 -1.453178 1.772549 
1 1 1   32    4   14 o   50.836   0.8047   25.889   0.8169   25.846   1.1874   25.927   1.1257   50.793   1.1688   50.878   1.1063 -0.8480835E-01 1.609334 
1 1 1   32    4   15 o   33.555   1.0532   11.298   0.7063   11.185   1.0154   11.404   0.9830   33.390   1.5205   33.720   1.4576 -0.3300056 2.106303 
1 1 1   32    4   16 o   60.214   0.7238   36.321   0.8714   35.446   1.2342   37.191   1.2306   59.490   1.0373   60.939   1.0097 -1.449245 1.447582 
1 1 1   32    4   17 o   11.853   2.4087   1.4639   0.6021   1.3558   0.8565   1.5696   0.8466   11.478   3.4521   12.227   3.3601 -0.7483635 4.817383 
1 1 1   32    4   18 o   48.072   0.7716   23.171   0.7409   22.784   1.0695   23.528   1.0273   47.684   1.1215   48.461   1.0600 -0.7773094 1.543133 
1 1 1   32    4   19 f   53.377   0.7326   28.597   0.7806   27.337   1.1223   29.777   1.0863   52.233   1.0744   54.522   0.9962 -2.288769 1.465176 
1 1 1   32    4   20 o   54.119   0.7110   29.337   0.7695   29.061   1.0792   29.623   1.0976   53.860   1.0019   54.378   1.0092 -0.5182381 1.422045 
1 1 1   32    4   21 o   19.165   1.4548   3.7057   0.5570   3.6176   0.8002   3.7885   0.7759   18.939   2.1126   19.390   2.0007 -0.4506741 2.909569 
1 1 1   32    4   22 o   39.023   0.7934   15.257   0.6189   15.579   0.8944   14.961   0.8572   39.418   1.1345   38.629   1.1096 0.7884293 1.586872 
1 1 1   32    4   23 o   83.473   0.6534   69.813   1.0907   71.783   1.5486   67.875   1.5363   84.643   0.9148   82.303   0.9334 2.339897 1.306889 
1 1 1   32    4   24 o   38.193   0.8053   14.604   0.6145   13.946   0.8452   15.341   0.8949   37.283   1.1334   39.102   1.1444 -1.818802 1.610658 
1 1 1   32    4   25 o   28.622   0.9669   8.2046   0.5523   7.7732   0.7519   8.7103   0.8140   27.810   1.3518   29.435   1.3827 -1.625210 1.933740 
1 1 1   32    4   26 o   21.998   1.1650   4.8884   0.5113   5.0627   0.7066   4.6968   0.7407   22.418   1.5760   21.578   1.7162 0.8398666 2.330062 
1 1 1   32    4   27 o   13.907   1.7789   2.0441   0.4764   2.4189   0.6572   1.6292   0.6914   15.443   2.1277   12.370   2.8514 3.073415 3.557730 
1 1 1   32    4   28 o   36.585   0.7353   13.435   0.5380   13.374   0.7608   13.495   0.7610   36.502   1.0421   36.667   1.0377 -0.1651459 1.470686 
1 1 1   32    4   29 o   6.1696   1.8924  -0.0708   0.4303  -0.1361   0.5798   0.0091   0.6420   5.8343   2.5682   6.5049   2.7801 -0.6705890 3.784783 
1 1 1   32    4   30 o   20.815   1.0605   4.4220   0.4369   4.9530   0.6036   3.8377   0.6332   22.160   1.3620   19.471   1.6260 2.689238 2.121078 
1 1 1   32    4   31 o   27.527   0.8275   7.6214   0.4484   7.5808   0.5837   7.6798   0.7002   27.454   1.0631   27.600   1.2686 -0.1453285 1.655095 
1 1 1   32    4   32 o   18.989   1.1090   3.6548   0.4211   3.5969   0.5892   3.7151   0.6020   18.836   1.5641   19.142   1.5726 -0.3056087 2.217991 
1 1 1   32    4   33 o   22.095   0.9255   4.9342   0.4089   4.7818   0.5725   5.0929   0.5841   21.745   1.3164   22.445   1.3012 -0.6992416 1.850999 
1 1 1   32    4   34 o   24.419   0.8153   6.0263   0.3978   6.2372   0.5584   5.8090   0.5669   24.859   1.1231   23.979   1.1821 0.8805637 1.630581 
1 1 1   32    4   35 o   22.614   0.8322   5.2210   0.3696   5.4685   0.4864   4.8826   0.5688   23.281   1.0445   21.947   1.2958 1.334591 1.664404 
1 1 1   32    4   36 o   9.3063   1.9220   0.9324   0.3762   1.0527   0.5823   0.8462   0.4930   9.7768   2.8212   8.8359   2.6109 0.9409657 3.844000 
1 1 1   32    4   37 o   7.6435   1.7585   0.5933   0.3210   0.8344   0.4510   0.3459   0.4569   8.7284   2.4717   6.5585   2.5020 2.169937 3.517020 
1 1 1   32    4   38 f   16.629   0.9441   2.8271   0.3133   2.8413   0.4294   2.8109   0.4580   16.687   1.2867   16.572   1.3819 0.1149712 1.888148 
1 1 1   32    4   39 o   19.482   0.8165   3.8601   0.3131   3.8350   0.4075   3.8961   0.4891   19.436   1.0482   19.528   1.2523 -0.9193611E-01 1.633070 
1 1 1   32    4   40 o   11.928   1.1087   1.4811   0.2636   1.5798   0.3674   1.3765   0.3783   12.361   1.4863   11.495   1.6457 0.8655624 2.217499 
1 1 1   32    4   41 o   5.3985   1.5040   0.2105   0.2379   0.1901   0.3250   0.2340   0.3493   5.2492   2.0821   5.5479   2.1708 -0.2987537 3.007908 
1 1 1   32    4   42 o   9.4272   1.2301   0.9705   0.2241   1.1022   0.3070   0.8200   0.3281   10.272   1.4942   8.5824   1.9544 1.689568 2.460127 
1 1 1   32    4   43 o   14.988   0.7581   2.3039   0.2264   2.5889   0.3269   2.0413   0.3138   15.893   1.0285   14.083   1.1141 1.810220 1.516290 
1 1 1   32    4   44 o   11.716   0.8462   1.4401   0.1962   1.2256   0.2797   1.6480   0.2754   10.811   1.2936   12.621   1.0911 -1.809937 1.692315 
1 1 1   32    4   45 o   15.809   0.5907   2.5543   0.1864   2.3480   0.2591   2.7757   0.2684   15.139   0.8558   16.478   0.8145 -1.339646 1.181438 
1 1 1   32    4   46 o   4.0777   1.2566   0.0191   0.1868   0.0112   0.2360   0.0324   0.3059   3.8184   1.6596   4.3370   1.8874 -0.5185890 2.513251 
1 1 1   32    4   47 o   12.158   0.6360   1.5262   0.1540   1.4603   0.2065   1.6087   0.2310   11.879   0.8691   12.438   0.9287 -0.5595350 1.271980 
1 1 1   32    4   48 o   10.068   0.6845   1.0574   0.1364   1.0184   0.1792   1.1110   0.2103   9.8777   0.9073   10.257   1.0251 -0.3797255 1.369006 
1 1 1   32    4   49 o   3.5997   1.0618   0.0699   0.1281   0.1053   0.1741   0.0280   0.1893   3.7419   1.5089   3.4575   1.4944 0.2843649 2.123625 
1 1 1   32    4   50 o   8.1211   0.6885   0.6915   0.1109   0.6085   0.1465   0.8031   0.1699   7.5612   0.9688   8.6810   0.9785 -1.119805 1.376959 
1 1 1   32    4   51 o   8.3421   0.5684   0.7150   0.0934   0.5694   0.1225   0.9168   0.1442   7.3368   0.8350   9.3473   0.7714 -2.010484 1.136785 
1 1 1   32    4   52 o   4.9939   0.8849   0.3012   0.0878   0.3153   0.1153   0.2819   0.1354   5.2008   1.1397   4.7869   1.3538 0.4139280 1.769706 
1 1 1   32    4   53 o   3.5954   0.9033   0.1404   0.0852   0.0694   0.1156   0.2246   0.1259   2.9707   1.2179   4.2202   1.3343 -1.249451 1.806556 
1 1 1   32    4   54 o   2.7661   0.8309   0.0385   0.0804   0.0197   0.1134   0.0575   0.1140   2.6498   1.1512   2.8825   1.1984 -0.2326868 1.661712 
1 1 1   32    4   55 o   2.1209   0.7063  -0.0852   0.0760  -0.1038   0.1002  -0.0599   0.1166   1.9425   0.9277   2.2992   1.0653 -0.3567593 1.412584 
1 1 1   32    4   56 o   2.6391   0.8085   0.0205   0.0789   0.0039   0.1149   0.0352   0.1086   2.5784   1.1382   2.6998   1.1484 -0.1213624 1.616904 
1 1 1   32    4   57 o   2.3987   0.7184   0.0134   0.0640   0.0647   0.0789  -0.0858   0.1096   2.6779   1.0349   2.1195   0.9968 0.5584273 1.436874 
1 1 1   32    4   58 o   2.3454   0.7214   0.0010   0.0652  -0.0492   0.0978   0.0410   0.0874   2.1359   0.9842   2.5549   1.0550 -0.4190230 1.442814 
1 1 1   32    4   59 o   2.0881   0.6699  -0.0318   0.0612  -0.0093   0.0845  -0.0567   0.0889   2.1847   0.9687   1.9915   0.9255 0.1932186 1.339785 
1 1 1   32    4   60 o   2.8550   0.7310   0.0830   0.0542   0.0627   0.0750   0.1053   0.0786   2.6304   1.0106   3.0796   1.0566 -0.4492474 1.462056 
1 1 1   32    4   61 o   2.4543   0.6440   0.0222   0.0498  -0.0598   0.0675   0.1202   0.0738   1.6716   0.7850   3.2369   1.0212 -1.565240 1.288091 
1 1 1   32    4   62 o   3.3276   0.6244   0.1250   0.0422   0.1138   0.0574   0.1383   0.0623   3.1698   0.8761   3.4855   0.8900 -0.3157344 1.248870 
1 1 1   32    5    0 o   5.1811   2.5156  -0.6304   1.1292  -0.6304   1.1292  -0.6304   1.1292   5.1811   3.5576   5.1811   3.5576 0.000000 0.000000 
1 1 1   32    5    1 o   13.355   2.9141   1.6738   0.8724   2.5868   1.3622   1.0389   1.1360   15.659   4.2438   11.051   3.9949 4.607763 5.828293 
1 1 1   32    5    2 o   36.211   1.1417   13.163   0.8255   14.032   1.1695   12.300   1.1655   37.407   1.5633   35.015   1.6643 2.391914 2.283314 
1 1 1   32    5    3 o   74.957   0.8177   56.216   1.2237   57.192   1.7905   55.361   1.6764   75.563   1.1848   74.350   1.1274 1.213646 1.635426 
1 1 1   32    5    4 o   18.157   2.2136   3.3845   0.7839   3.7797   1.1274   3.0145   1.0908   19.345   2.9139   16.969   3.3330 2.375937 4.427159 
1 1 1   32    5    5 o   36.589   1.2186   13.402   0.8901   12.315   1.2283   14.603   1.2917   35.029   1.7533   38.149   1.6930 -3.119549 2.437235 
1 1 1   32    5    6 o   44.140   0.9593   19.515   0.8466   19.954   1.2171   19.103   1.1783   44.620   1.3638   43.659   1.3495 0.9608421 1.918618 
1 1 1   32    5    7 o   11.585   2.6188   1.3326   0.6888   1.1506   0.9746   1.5142   0.9735   11.010   3.7219   12.160   3.6851 -1.150357 5.237618 
1 1 1   32    5    8 f  144.451   0.9085  209.137   2.6223  210.172   3.6357  208.014   3.7857  144.830   1.2552  144.072   1.3138 0.7587433 1.817030 
1 1 1   32    5    9 o   50.985   0.8682   26.022   0.8739   25.901   1.1463   26.189   1.3504   50.852   1.1271   51.118   1.3209 -0.2665253 1.736378 
1 1 1   32    5   10 o   88.350   0.7302   78.168   1.2900   78.191   1.8043   78.144   1.8450   88.365   1.0209   88.335   1.0443 0.2951050E-01 1.460427 
1 1 1   32    5   11 o   51.314   0.8058   26.320   0.8260   24.853   1.1387   27.950   1.2001   49.807   1.1431   52.820   1.1360 -3.013046 1.611590 
1 1 1   32    5   12 o   52.856   0.7781   27.991   0.8224   28.234   1.1549   27.740   1.1713   53.090   1.0877   52.622   1.1130 0.4684677 1.556190 
1 1 1   32    5   13 o   54.338   0.7591   29.581   0.8248   29.693   1.1570   29.465   1.1761   54.444   1.0626   54.233   1.0843 0.2113762 1.518149 
1 1 1   32    5   14 o   13.055   2.3710   1.7998   0.6236   1.6684   0.8782   1.9334   0.8857   12.589   3.4056   13.520   3.2999 -0.9318619 4.742045 
1 1 1   32    5   15 o   11.081   2.3975   1.2386   0.5972   1.6205   0.8385   0.8455   0.8506   12.401   3.3157   9.7618   3.4640 2.639204 4.795090 
1 1 1   32    5   16 o   36.818   0.9994   13.444   0.7285   12.558   0.9531   14.689   1.1298   35.382   1.3470   38.255   1.4767 -2.873211 1.998706 
1 1 1   32    5   17 o   50.876   0.7492   25.914   0.7616   25.457   1.0508   26.419   1.1053   50.406   1.0423   51.347   1.0764 -0.9403534 1.498343 
1 1 1   32    5   18 o   19.168   1.5684   3.7114   0.5999   3.7616   0.8242   3.6548   0.8748   19.312   2.1339   19.023   2.2992 0.2891140 3.136841 
1 1 1   32    5   19 o   53.450   0.7120   28.621   0.7603   28.481   1.0503   28.776   1.1021   53.315   0.9850   53.586   1.0283 -0.2710152 1.423932 
1 1 1   32    5   20 o   59.748   0.6812   35.770   0.8140   35.655   1.1450   35.888   1.1574   59.651   0.9597   59.844   0.9670 -0.1932983 1.362420 
1 1 1   32    5   21 o   31.212   0.9408   9.7941   0.5863   9.9963   0.8113   9.5731   0.8483   31.554   1.2856   30.870   1.3740 0.6839542 1.881678 
1 1 1   32    5   22 o   33.510   0.8723   11.323   0.5819   12.341   0.8134   10.256   0.8330   35.067   1.1598   31.954   1.3034 3.113094 1.744651 
1 1 1   32    5   23 o   17.983   1.4270   3.2724   0.5120   3.2902   0.7017   3.2521   0.7488   18.042   1.9447   17.923   2.0890 0.1194077 2.854053 
1 1 1   32    5   24 o   21.061   1.1932   4.5098   0.4984   4.9120   0.6841   4.0549   0.7275   22.084   1.5490   20.038   1.8154 2.045500 2.386383 
1 1 1   32    5   25 o   25.505   0.9726   6.5485   0.4944   6.6011   0.6734   6.4870   0.7282   25.623   1.3141   25.387   1.4342 0.2356720 1.945184 
1 1 1   32    5   26 o   23.516   1.0168   5.6009   0.4752   5.9490   0.6504   5.2021   0.6960   24.315   1.3374   22.716   1.5321 1.599489 2.033700 
1 1 1   32    5   27 o   19.115   1.1786   3.6815   0.4496   3.5132   0.6110   3.8802   0.6638   18.644   1.6387   19.586   1.6945 -0.9422741 2.357276 
1 1 1   32    5   28 o   27.629   0.8193   7.6200   0.4507   6.7420   0.6094   8.6802   0.6696   25.884   1.1771   29.375   1.1398 -3.491556 1.638532 
1 1 1   32    5   29 o   17.125   1.2546   2.9796   0.4290   2.9646   0.6236   2.9931   0.5912   17.076   1.8258   17.174   1.7211 -0.9754562E-01 2.509131 
1 1 1   32    5   30 o   11.605   1.7423   1.4403   0.3917   1.5146   0.5574   1.3678   0.5507   11.917   2.4228   11.293   2.5044 0.6240826 3.484538 
1 1 1   32    5   31 o   14.482   1.2877   2.1402   0.3730   2.1551   0.5285   2.1255   0.5264   14.532   1.8184   14.431   1.8237 0.1011143 2.575388 
1 1 1   32    5   32 o   17.727   1.0501   3.1910   0.3720   3.1863   0.5164   3.1961   0.5364   17.718   1.4572   17.735   1.5123 -0.1722908E-01 2.100121 
1 1 1   32    5   33 o   17.238   1.0188   3.0210   0.3509   2.8736   0.4956   3.1692   0.4969   16.809   1.4743   17.666   1.4065 -0.8566093 2.037611 
1 1 1   32    5   34 o   25.364   0.7688   6.4557   0.3877   6.8838   0.5877   6.1259   0.5158   26.095   1.1262   24.634   1.0470 1.460072 1.537661 
1 1 1   32    5   35 o   29.491   0.6443   8.8020   0.3772   8.4515   0.5628   9.0878   0.5082   28.940   0.9723   30.042   0.8458 -1.102776 1.288677 
1 1 1   32    5   36 o   8.1851   1.8358   0.7136   0.3350   0.7973   0.5075   0.6489   0.4459   8.5558   2.6745   7.8143   2.5154 0.7414966 3.671526 
1 1 1   32    5   37 f   19.284   0.8282   3.7798   0.3192   3.5970   0.4422   3.9785   0.4612   18.797   1.1764   19.772   1.1662 -0.9748497 1.656440 
1 1 1   32    5   38 o   8.7720   1.6213   0.8597   0.2912   1.0295   0.4092   0.6853   0.4146   9.6538   2.1720   7.8902   2.4077 1.763620 3.242630 
1 1 1   32    5   39 o   17.660   0.7671   3.1759   0.2708   3.1109   0.3760   3.2459   0.3904   17.475   1.0759   17.845   1.0938 -0.3696365 1.534228 
1 1 1   32    5   40 o   15.929   0.7498   2.5888   0.2387   2.5615   0.3296   2.6190   0.3461   15.847   1.0398   16.011   1.0807 -0.1642962 1.499682 
1 1 1   32    5   41 o   9.6779   1.1555   1.0024   0.2183   0.9673   0.3150   1.0349   0.3029   9.4191   1.7374   9.9368   1.5239 -0.5177813 2.311032 
1 1 1   32    5   42 o   4.8884   1.2231   0.0353   0.1981  -0.4470   0.2807   0.5143   0.2797   3.0194   1.4674   6.7573   1.9571 -3.737865 2.446103 
1 1 1   32    5   43 o   7.5098   1.2996   0.6392   0.1936   0.7156   0.2849   0.5736   0.2639   7.9320   1.8314   7.0877   1.8444 0.8442259 2.599189 
1 1 1   32    5   44 o   13.681   0.6625   1.9258   0.1811   1.8827   0.2490   1.9743   0.2638   13.525   0.9205   13.836   0.9532 -0.3108377 1.325094 
1 1 1   32    5   45 f   13.951   0.6013   2.0030   0.1678   1.9797   0.2361   2.0267   0.2385   13.869   0.8511   14.033   0.8496 -0.1646833 1.202603 
1 1 1   32    5   46 o   8.2670   1.1196   0.7350   0.1706   0.6324   0.2075   0.9488   0.2995   7.5017   1.4343   9.0323   1.7196 -1.530599 2.239252 
1 1 1   32    5   47 o   12.963   0.5290   1.7075   0.1361   1.5336   0.1798   1.9411   0.2085   12.206   0.7365   13.720   0.7597 -1.513706 1.058067 
1 1 1   32    5   48 f   8.5933   0.7261   0.7799   0.1242   0.6824   0.1681   0.8970   0.1842   7.9942   1.0515   9.1924   1.0017 -1.198246 1.452296 
1 1 1   32    5   49 o   7.7929   0.7673   0.6476   0.1123   0.4451   0.1484   0.9187   0.1717   6.2713   1.2270   9.3145   0.9217 -3.043209 1.534576 
1 1 1   32    5   50 o   4.7270   0.9541   0.2437   0.0992   0.1333   0.1284   0.4073   0.1563   3.6039   1.3380   5.8502   1.3605 -2.246360 1.908190 
1 1 1   32    5   51 o   12.737   0.4149   1.6785   0.1044   1.6876   0.1606   1.6719   0.1375   12.733   0.6305   12.741   0.5394 -0.8211136E-02 0.8297903 
1 1 1   32    5   52 o   2.6694   0.8357   0.0036   0.0883  -0.0127   0.1230   0.0211   0.1270   2.5675   1.1519   2.7714   1.2111 -0.2039347 1.671423 
1 1 1   32    5   53 o   4.2015   0.8681   0.2127   0.0792   0.1546   0.1076   0.2815   0.1171   3.6097   1.2366   4.7933   1.2187 -1.183649 1.736145 
1 1 1   32    5   54 o   4.3341   0.7406   0.2092   0.0718   0.0841   0.0970   0.3612   0.1069   2.9625   1.1470   5.7057   0.9371 -2.743201 1.481158 
1 1 1   32    5   55 f   3.1931   0.8136   0.1108   0.0680   0.1423   0.0925   0.0739   0.1002   3.4838   1.1465   2.9024   1.1545 0.5814178 1.627116 
1 1 1   32    5   56 o   2.5117   0.7573   0.0215   0.0682  -0.0108   0.0991   0.0505   0.0939   2.3421   1.0429   2.6814   1.0983 -0.3393090 1.514557 
1 1 1   32    5   57 o   3.8209   0.6785   0.1632   0.0510   0.1405   0.0651   0.1991   0.0819   3.5037   0.9183   4.1381   0.9990 -0.6343899 1.356962 
1 1 1   32    5   58 o   2.2215   0.6787  -0.0117   0.0578   0.0541   0.0859  -0.0661   0.0780   2.6435   1.0624   1.7995   0.8449 0.8439867 1.357403 
1 1 1   32    5   59 o   2.6752   0.7261   0.0646   0.0547   0.0500   0.0764   0.0801   0.0785   2.5283   1.0072   2.8222   1.0463 -0.2939069 1.452262 
1 1 1   32    5   60 o   3.7086   0.5875   0.1483   0.0471   0.0566   0.0637   0.2585   0.0698   2.4846   0.9381   4.9326   0.7076 -2.448036 1.175057 
1 1 1   32    5   61 o   2.5882   0.6654   0.0664   0.0448   0.0760   0.0627   0.0564   0.0640   2.6915   0.9421   2.4848   0.9398 0.2067065 1.330746 
1 1 1   32    6    0 o   8.8527   3.3546   1.1524   1.1384   1.1524   1.1384   1.1524   1.1384   8.8527   4.7441   8.8527   4.7441 0.000000 0.000000 
1 1 1   32    6    1 o   54.662   0.8875   29.934   0.9686   30.109   1.4132   29.779   1.3302   54.809   1.2892   54.515   1.2201 0.2946701 1.774976 
1 1 1   32    6    2 o   89.442   0.8346   80.289   1.4883   78.213   2.1762   82.114   2.0401   88.346   1.2316   90.538   1.1266 -2.191574 1.669201 
1 1 1   32    6    3 o   71.809   0.8097   51.692   1.1617   50.824   1.6724   52.502   1.6151   71.223   1.1740   72.395   1.1154 -1.172775 1.619440 
1 1 1   32    6    4 o   19.323   1.7723   3.8133   0.6701   4.7488   0.9526   2.8970   0.9428   21.718   2.1931   16.928   2.7847 4.790148 3.544587 
1 1 1   32    6    5 o   55.002   0.8659   30.353   0.9418   30.559   1.2443   30.078   1.4411   55.229   1.1265   54.775   1.3154 0.4546776 1.731866 
1 1 1   32    6    6 o   79.463   0.7120   63.243   1.1301   63.323   1.5590   63.153   1.6406   79.519   0.9803   79.407   1.0330 0.1126785 1.424096 
1 1 1   32    6    7 o   12.143   2.3604   1.5263   0.6609   2.4360   0.8961   0.4411   0.9787   15.241   3.0476   9.0452   3.6052 6.195926 4.720712 
1 1 1   32    6    8 o   29.742   1.2676   8.8918   0.7478   8.9048   0.9961   8.8750   1.1320   29.776   1.6726   29.707   1.9052 0.6905174E-01 2.535229 
1 1 1   32    6    9 o   31.983   1.1470   10.247   0.7322   9.8955   0.9983   10.656   1.0771   31.394   1.5900   32.572   1.6535 -1.178497 2.293910 
1 1 1   32    6   10 o   42.868   0.9185   18.423   0.7873   18.238   1.0993   18.617   1.1280   42.648   1.2888   43.087   1.3090 -0.4384079 1.836914 
1 1 1   32    6   11 o   64.658   0.7246   41.869   0.9358   41.668   1.2904   42.091   1.3593   64.497   1.0003   64.818   1.0485 -0.3211212 1.449171 
1 1 1   32    6   12 f   35.885   0.9833   12.935   0.7032   13.114   0.9591   12.727   1.0341   36.159   1.3262   35.610   1.4520 0.5486870 1.966533 
1 1 1   32    6   13 o   44.306   0.8647   19.633   0.7608   19.284   1.0127   20.084   1.1526   43.862   1.1544   44.750   1.2878 -0.8879509 1.729490 
1 1 1   32    6   14 o   46.891   0.7973   22.066   0.7462   22.520   1.0297   21.563   1.0830   47.404   1.0860   46.379   1.1676 1.025925 1.594596 
1 1 1   32    6   15 o   50.077   0.7643   25.097   0.7638   24.616   1.0416   25.655   1.1233   49.562   1.0508   50.591   1.1102 -1.028820 1.528583 
1 1 1   32    6   16 o   51.761   0.8837   26.853   0.8763   26.791   1.0919   26.966   1.4688   51.701   1.0560   51.822   1.4171 -0.1213303 1.767318 
1 1 1   32    6   17 f   46.067   0.7784   21.386   0.7124   22.424   0.9684   20.162   1.0517   47.299   1.0237   44.834   1.1728 2.465042 1.556766 
1 1 1   32    6   18 o   31.156   1.0275   9.7504   0.6401   9.4296   0.8940   10.088   0.9168   30.629   1.4594   31.682   1.4469 -1.052492 2.055095 
1 1 1   32    6   19 o   50.619   0.7305   25.702   0.7392   26.418   1.0428   24.979   1.0481   51.330   1.0158   49.908   1.0500 1.421822 1.460945 
1 1 1   32    6   20 o   32.803   0.9217   10.812   0.6039   10.823   0.8325   10.799   0.8773   32.826   1.2680   32.781   1.3381 0.4515839E-01 1.843444 
1 1 1   32    6   21 o   10.912   2.2274   1.2589   0.5280   1.5917   0.7203   0.8723   0.7763   12.220   2.9716   9.6046   3.3188 2.615774 4.454754 
1 1 1   32    6   22 o   35.249   0.8230   12.479   0.5794   12.525   0.7990   12.427   0.8413   35.322   1.1311   35.176   1.1959 0.1460571 1.646027 
1 1 1   32    6   23 o   26.290   1.0161   6.9446   0.5336   6.7019   0.7327   7.2187   0.7787   25.804   1.4197   26.776   1.4541 -0.9722061 2.032235 
1 1 1   32    6   24 o   16.933   1.4083   2.9159   0.4754   2.6794   0.6773   3.1457   0.6675   16.243   2.0848   17.623   1.8938 -1.380310 2.816571 
1 1 1   32    6   25 o   49.775   0.5972   24.836   0.5943   24.277   0.8301   25.425   0.8514   49.200   0.8436   50.350   0.8455 -1.149818 1.194347 
1 1 1   32    6   26 o   34.842   0.7227   12.221   0.5026   11.496   0.7172   12.921   0.7046   33.818   1.0604   35.866   0.9822 -2.047760 1.445427 
1 1 1   32    6   27 o   33.109   0.6968   11.012   0.4613   10.885   0.6433   11.146   0.6618   32.914   0.9772   33.304   0.9935 -0.3897705 1.393594 
1 1 1   32    6   28 o   32.366   0.6898   10.532   0.4464   10.689   0.6266   10.371   0.6361   32.612   0.9607   32.119   0.9901 0.4923477 1.379633 
1 1 1   32    6   29 o   5.4578   1.7079  -0.2003   0.3756   0.0617   0.5449  -0.4374   0.5184   6.1146   2.5851   4.8009   2.2326 1.313704 3.415749 
1 1 1   32    6   30 o   13.323   1.3617   1.8286   0.3601   2.0775   0.5090   1.5792   0.5096   14.258   1.7848   12.387   2.0569 1.870576 2.723365 
1 1 1   32    6   31 o   12.279   1.3597   1.5495   0.3338   1.5967   0.4786   1.5047   0.4658   12.462   1.9204   12.097   1.9252 0.3651342 2.719305 
1 1 1   32    6   32 o   26.685   0.6753   7.1750   0.3604   7.2509   0.5121   7.1005   0.5072   26.825   0.9546   26.545   0.9554 0.2799931 1.350561 
1 1 1   32    6   33 o   5.2691   1.6045  -0.0234   0.3105   0.1121   0.4373  -0.1611   0.4408   5.6547   2.3489   4.8835   2.1864 0.7711530 3.208975 
1 1 1   32    6   34 o   25.737   0.6900   6.6980   0.3544   6.5646   0.5157   6.8173   0.4878   25.484   1.0118   25.989   0.9384 -0.5053978 1.379975 
1 1 1   32    6   35 o   11.491   1.5475   1.4265   0.3355   1.3991   0.5513   1.4427   0.4229   11.203   2.5214   11.780   1.7949 -0.5769272 3.095020 
1 1 1   32    6   36 o   22.736   0.7236   5.2368   0.3282   5.3364   0.4832   5.1515   0.4473   22.927   1.0539   22.545   0.9919 0.3813534 1.447262 
1 1 1   32    6   37 o   11.046   1.3575   1.3003   0.2912   1.5382   0.4258   1.0914   0.3990   12.123   1.7562   9.9681   2.0705 2.155190 2.714961 
1 1 1   32    6   38 o   11.501   1.2260   1.4232   0.2695   1.5064   0.3553   1.3103   0.4137   12.050   1.4740   10.952   1.9595 1.098372 2.452010 
1 1 1   32    6   39 o   7.1016   1.4844   0.5398   0.2414   0.8185   0.3455   0.2737   0.3376   8.5507   2.0448   5.6524   2.1522 2.898287 2.968740 
1 1 1   32    6   40 o   9.7287   1.1714   1.0161   0.2216   0.8822   0.3083   1.1592   0.3188   8.9533   1.7851   10.504   1.5174 -1.550942 2.342836 
1 1 1   32    6   41 o   18.935   0.5500   3.6412   0.2081   3.4435   0.2908   3.8489   0.2980   18.404   0.7900   19.466   0.7654 -1.062880 1.099987 
1 1 1   32    6   42 o   13.969   0.6673   2.0078   0.1862   2.1108   0.2625   1.9035   0.2642   14.341   0.9153   13.596   0.9714 0.7446938 1.334681 
1 1 1   32    6   43 o   3.6426   1.1594  -0.0745   0.1774  -0.0570   0.2558  -0.0907   0.2464   3.7326   1.6684   3.5526   1.6104 0.1800716 2.318775 
1 1 1   32    6   44 o   4.2959   1.2124   0.1108   0.1660   0.2552   0.2342  -0.0349   0.2353   4.9655   1.8122   3.6263   1.6112 1.339230 2.424833 
1 1 1   32    6   45 o   7.0694   1.1043   0.5795   0.1524   0.6604   0.2129   0.4946   0.2182   7.6539   1.4433   6.4849   1.6718 1.168972 2.208663 
1 1 1   32    6   46 o   4.9220   1.2269   0.2633   0.1490   0.2093   0.1941   0.3408   0.2325   4.4782   1.6482   5.3657   1.8178 -0.8874240 2.453792 
1 1 1   32    6   47 o   10.920   0.6108   1.2370   0.1327   1.1369   0.1773   1.3645   0.2002   10.430   0.8500   11.410   0.8773 -0.9804430 1.221577 
1 1 1   32    6   48 o   6.5428   0.9679   0.4966   0.1224   0.4739   0.1677   0.5224   0.1790   6.3881   1.3538   6.6975   1.3836 -0.3093877 1.935727 
1 1 1   32    6   49 o   7.5956   0.6618   0.6036   0.0991   0.5154   0.1280   0.7354   0.1566   6.9290   0.9240   8.2621   0.9477 -1.333172 1.323585 
1 1 1   32    6   50 o   3.0430   0.9046   0.0543   0.0926   0.0421   0.1223   0.0708   0.1416   2.8912   1.2238   3.1948   1.3325 -0.3035710 1.809165 
1 1 1   32    6   51 o   4.7870   0.8922   0.2796   0.0870   0.2273   0.1166   0.3454   0.1307   4.2761   1.2715   5.2980   1.2520 -1.021866 1.784397 
1 1 1   32    6   52 o   2.9979   0.8407   0.0783   0.0766   0.1140   0.1058   0.0391   0.1111   3.2523   1.2133   2.7435   1.1639 0.5088615 1.681325 
1 1 1   32    6   53 o   2.8341   0.8070   0.0601   0.0715   0.0231   0.0991   0.1003   0.1034   2.5398   1.0891   3.1284   1.1911 -0.5885608 1.613948 
1 1 1   32    6   54 o   5.4742   0.5602   0.3188   0.0609   0.2806   0.0810   0.3686   0.0925   5.1006   0.7938   5.8477   0.7906 -0.7471342 1.120335 
1 1 1   32    6   55 o   4.7009   0.5820   0.2363   0.0529   0.1957   0.0690   0.2943   0.0825   4.1760   0.8558   5.2258   0.7889 -1.049833 1.163936 
1 1 1   32    6   56 o   2.1654   0.6749  -0.0048   0.0570  -0.0002   0.0781  -0.0101   0.0833   2.1653   0.9479   2.1655   0.9608 -0.2605915E-03 1.349732 
1 1 1   32    6   57 o   2.9360   0.7301   0.0814   0.0571   0.1472   0.0834   0.0234   0.0784   3.5392   1.0798   2.3327   0.9830 1.206535 1.460221 
1 1 1   32    6   58 o   2.6109   0.7063   0.0613   0.0522   0.0416   0.0768   0.0782   0.0712   2.4596   0.9979   2.7621   0.9998 -0.3024869 1.412605 
1 1 1   32    6   59 o   2.9627   0.6985   0.0944   0.0496   0.0644   0.0686   0.1273   0.0718   2.6025   0.9754   3.3229   0.9999 -0.7203908 1.396902 
1 1 1   32    6   60 o   2.1813   0.6436   0.0196   0.0471   0.0031   0.0649   0.0380   0.0684   2.0164   0.8732   2.3462   0.9458 -0.3297651 1.287285 
1 1 1   32    7    0 o  125.678   0.8500  158.184   3.0208  158.184   3.0208  158.184   3.0208  125.678   1.2020  125.678   1.2020 0.000000 0.000000 
1 1 1   32    7    1 o   52.401   0.8516   27.523   0.8919   27.582   1.2875   27.468   1.2366   52.453   1.2273   52.349   1.1811 0.1036072 1.703295 
1 1 1   32    7    2 o   69.817   0.7509   48.844   1.0482   48.553   1.5008   49.122   1.4645   69.612   1.0780   70.023   1.0457 -0.4105377 1.501853 
1 1 1   32    7    3 o   75.552   0.7654   57.193   1.1565   57.252   1.6351   57.135   1.6361   75.590   1.0815   75.513   1.0833 0.7748413E-01 1.530781 
1 1 1   32    7    4 o   27.122   1.3975   7.4136   0.7570   7.0290   1.0765   7.7900   1.0648   26.419   2.0373   27.824   1.9135 -1.404787 2.794975 
1 1 1   32    7    5 o   57.472   0.8278   33.101   0.9510   33.293   1.3692   32.922   1.3218   57.631   1.1879   57.313   1.1532 0.3183212 1.655609 
1 1 1   32    7    6 o   10.674   2.7634   0.9576   0.7771   1.2240   1.0008   0.5529   1.2333   11.244   3.7714   10.103   4.0401 1.140174 5.526849 
1 1 1   32    7    7 o   53.178   0.7593   28.345   0.8071   28.643   1.1255   28.030   1.1581   53.467   1.0525   52.888   1.0948 0.5790062 1.518690 
1 1 1   32    7    8 o   51.710   0.8035   26.863   0.8252   27.357   1.1091   26.250   1.2349   52.252   1.0613   51.168   1.2068 1.083569 1.607028 
1 1 1   32    7    9 o   41.177   0.8962   17.010   0.7378   16.819   1.0539   17.192   1.0333   40.949   1.2868   41.405   1.2477 -0.4554138 1.792404 
1 1 1   32    7   10 o   65.237   0.6887   42.588   0.8980   41.443   1.2413   43.844   1.3006   64.320   0.9650   66.154   0.9830 -1.834625 1.377460 
1 1 1   32    7   11 o   17.888   1.7111   3.2424   0.6103   2.9482   0.8615   3.5388   0.8648   17.063   2.5245   18.713   2.3106 -1.650187 3.422220 
1 1 1   32    7   12 o   53.299   0.7367   28.448   0.7837   28.103   1.0719   28.844   1.1489   52.956   1.0121   53.643   1.0709 -0.6869545 1.473433 
1 1 1   32    7   13 o   38.855   0.8542   15.122   0.6631   14.228   0.9192   16.092   0.9575   37.659   1.2204   40.052   1.1953 -2.392929 1.708302 
1 1 1   32    7   14 o   40.012   0.8272   16.061   0.6617   16.072   0.9227   16.051   0.9494   40.027   1.1526   39.998   1.1868 0.2955627E-01 1.654384 
1 1 1   32    7   15 o   41.472   0.8311   17.255   0.6886   16.214   0.9652   18.335   0.9828   40.194   1.2007   42.749   1.1494 -2.554790 1.662194 
1 1 1   32    7   16 o   33.539   0.9380   11.302   0.6291   11.498   0.8893   11.107   0.8900   33.831   1.3144   33.248   1.3384 0.5826836 1.875917 
1 1 1   32    7   17 o   73.071   0.6525   53.520   0.9535   53.630   1.3482   53.410   1.3489   73.146   0.9216   72.995   0.9239 0.1510162 1.304974 
1 1 1   32    7   18 o   54.397   0.6895   29.661   0.7498   29.348   1.0408   29.997   1.0810   54.101   0.9619   54.692   0.9882 -0.5908661 1.379074 
1 1 1   32    7   19 o   15.474   1.8214   2.5364   0.5277   1.5454   0.7299   3.6221   0.7639   12.033   3.0319   18.915   2.0194 -6.882479 3.642876 
1 1 1   32    7   20 o   29.165   0.9330   8.5592   0.5438   8.8753   0.7648   8.2360   0.7733   29.713   1.2869   28.616   1.3512 1.097664 1.865974 
1 1 1   32    7   21 o   40.801   0.7267   16.708   0.5930   16.760   0.8394   16.656   0.8379   40.865   1.0271   40.738   1.0284 0.1268578 1.453442 
1 1 1   32    7   22 o   52.687   0.6398   27.830   0.6735   27.497   0.9290   28.198   0.9777   52.359   0.8872   53.016   0.9221 -0.6573792 1.279549 
1 1 1   32    7   23 o   37.366   0.7355   14.025   0.5496   13.846   0.7695   14.211   0.7853   37.124   1.0363   37.609   1.0440 -0.4844818 1.471042 
1 1 1   32    7   24 o   34.104   0.7404   11.669   0.5040   11.372   0.6871   12.016   0.7413   33.639   1.0214   34.570   1.0722 -0.9307938 1.480816 
1 1 1   32    7   25 o   33.895   0.7159   11.522   0.4847   11.004   0.6654   12.106   0.7074   33.088   1.0055   34.702   1.0192 -1.614586 1.431725 
1 1 1   32    7   26 o   9.6350   1.9865   0.9879   0.4051   0.9602   0.5503   1.0208   0.5986   9.4883   2.7442   9.7817   2.8729 -0.2933788 3.972939 
1 1 1   32    7   27 o   24.106   0.8469   5.8697   0.4078   6.0792   0.5696   5.6494   0.5841   24.555   1.1598   23.658   1.2344 0.8968964 1.693798 
1 1 1   32    7   28 o   15.012   1.2631   2.3306   0.3742   2.6621   0.5180   1.9688   0.5412   16.173   1.6015   13.850   1.9537 2.323488 2.526226 
1 1 1   32    7   29 o   8.0506   1.7727   0.6311   0.3512   1.0659   0.4879   0.1634   0.5059   9.9067   2.4684   6.1945   2.5450 3.712143 3.545439 
1 1 1   32    7   30 o   25.143   0.7391   6.3805   0.3714   6.4152   0.5162   6.3434   0.5347   25.219   1.0235   25.068   1.0666 0.1509056 1.478190 
1 1 1   32    7   31 o   14.255   1.1504   2.0693   0.3270   1.8731   0.4448   2.3000   0.4823   13.521   1.6449   14.990   1.6086 -1.469532 2.300734 
1 1 1   32    7   32 o   15.520   1.0801   2.4530   0.3343   2.2288   0.4553   2.7152   0.4924   14.751   1.5434   16.289   1.5114 -1.538068 2.160134 
1 1 1   32    7   33 o   5.6884   1.6755   0.0623   0.3167  -0.1117   0.4105   0.3182   0.4978   4.7933   2.1291   6.5834   2.5878 -1.790070 3.351066 
1 1 1   32    7   34 f   21.796   0.8664   4.8836   0.3611   4.7111   0.6005   4.9813   0.4519   21.426   1.4013   22.166   1.0193 -0.7393570 1.732792 
1 1 1   32    7   35 o   29.735   0.5119   8.9057   0.3041   8.8410   0.4192   8.9776   0.4417   29.626   0.7075   29.844   0.7400 -0.2178688 1.023781 
1 1 1   32    7   36 o   15.695   0.8209   2.5140   0.2569   2.2614   0.3565   2.7869   0.3706   14.865   1.1993   16.526   1.1213 -1.660888 1.641812 
1 1 1   32    7   37 o   8.4992   1.5628   0.8165   0.2686   0.8601   0.3761   0.7711   0.3836   8.7421   2.1606   8.2562   2.2586 0.4858637 3.125619 
1 1 1   32    7   38 o   18.285   0.6713   3.4208   0.2432   3.2768   0.3653   3.5354   0.3258   17.912   1.0197   18.658   0.8732 -0.7451096 1.342509 
1 1 1   32    7   39 o   5.7318   1.4765   0.3222   0.2191   0.3243   0.3256   0.3204   0.2962   5.7866   2.1340   5.6770   2.0411 0.1095824 2.952977 
1 1 1   32    7   40 o   11.856   0.8768   1.4582   0.2072   1.3327   0.2798   1.6106   0.3083   11.295   1.2387   12.416   1.2414 -1.120856 1.753691 
1 1 1   32    7   41 o   20.684   0.5133   4.3617   0.2119   4.5871   0.2959   4.1246   0.3036   21.248   0.6964   20.120   0.7544 1.127337 1.026689 
1 1 1   32    7   42 o   13.342   0.6627   1.8435   0.1764   1.7573   0.2543   1.9234   0.2448   13.022   0.9766   13.661   0.8960 -0.6392336 1.325353 
1 1 1   32    7   43 o   8.5072   0.9520   0.7960   0.1566   0.7059   0.2268   0.8781   0.2165   7.9256   1.4856   9.0888   1.1909 -1.163149 1.904038 
1 1 1   32    7   44 o   10.550   0.7221   1.1663   0.1520   1.2770   0.2237   1.0713   0.2072   11.016   1.0152   10.084   1.0272 0.9320278 1.444181 
1 1 1   32    7   45 o   3.5623   1.0359   0.0096   0.1335   0.2035   0.1877  -0.1889   0.1900   4.4100   1.6211   2.7146   1.2899 1.695405 2.071704 
1 1 1   32    7   46 o   3.3101   1.0417  -0.0178   0.1383  -0.0210   0.1828  -0.0135   0.2116   3.1873   1.4179   3.4329   1.5264 -0.2456191 2.083304 
1 1 1   32    7   47 o   8.8031   0.7117   0.8301   0.1244   0.7042   0.1710   0.9715   0.1812   8.0629   1.0603   9.5433   0.9495 -1.480356 1.423305 
1 1 1   32    7   48 o   2.9223   0.8896   0.0192   0.0952  -0.0235   0.1327   0.0645   0.1367   2.6752   1.1987   3.1695   1.3147 -0.4942958 1.779127 
1 1 1   32    7   49 o   4.0491   0.8904   0.1969   0.0845   0.2673   0.1159   0.1171   0.1234   4.7144   1.2199   3.3838   1.2974 1.330656 1.780870 
1 1 1   32    7   50 f   12.044   0.3354   1.4898   0.0807   1.4562   0.1116   1.5266   0.1169   11.905   0.4686   12.182   0.4799 -0.2768478 0.6707787 
1 1 1   32    7   51 o   2.3976   0.7559  -0.0147   0.0743  -0.0457   0.1041   0.0175   0.1061   2.2239   1.0208   2.5713   1.1150 -0.3474178 1.511736 
1 1 1   32    7   52 o   2.3365   0.7296  -0.0089   0.0679  -0.0420   0.0953   0.0253   0.0969   2.1399   0.9799   2.5332   1.0814 -0.3933029 1.459284 
1 1 1   32    7   53 o   2.4728   0.7330   0.0257   0.0625   0.0613   0.0877  -0.0110   0.0891   2.7164   1.0804   2.2292   0.9909 0.4872816 1.466018 
1 1 1   32    7   54 o   2.8557   0.7452   0.0829   0.0562   0.0792   0.0789   0.0867   0.0801   2.8158   1.0479   2.8956   1.0597 -0.7979321E-01 1.490305 
1 1 1   32    7   55 o   2.0397   0.6356  -0.0100   0.0515   0.0147   0.0708  -0.0376   0.0750   2.1800   0.9271   1.8993   0.8696 0.2807567 1.271112 
1 1 1   32    7   56 o   3.6218   0.6640   0.1518   0.0485   0.1608   0.0645   0.1400   0.0734   3.7695   0.8720   3.4741   1.0017 0.2954574 1.328074 
1 1 1   32    7   57 o   3.3600   0.7362   0.1309   0.0545   0.1324   0.0762   0.1292   0.0780   3.3791   1.0327   3.3409   1.0494 0.3820372E-01 1.472322 
1 1 1   32    7   58 o   3.8384   0.6431   0.1694   0.0488   0.1917   0.0673   0.1448   0.0709   4.1385   0.8420   3.5382   0.9723 0.6003940 1.286184 
1 1 1   32    7   59 o   2.2813   0.6535   0.0306   0.0471   0.0082   0.0654   0.0549   0.0681   2.0615   0.8842   2.5011   0.9625 -0.4395745 1.307041 
1 1 1   32    7   60 o   2.1732   0.6744  -0.0009   0.0551   0.0020   0.0876  -0.0027   0.0708   2.2909   1.0035   2.0554   0.9012 0.2355149 1.348768 
1 1 1   32    8    0 o   10.867   2.9774   1.6335   0.8662   1.6335   0.8662   1.6335   0.8662   10.867   4.2106   10.867   4.2106 0.000000 0.000000 
1 1 1   32    8    1 o   86.167   0.6768   74.373   1.1663   75.569   1.6598   73.206   1.6390   86.852   0.9556   85.483   0.9587 1.369240 1.353576 
1 1 1   32    8    2 f   69.660   0.7308   48.609   1.0178   49.309   1.4639   47.954   1.4160   70.144   1.0435   69.176   1.0235 0.9674454 1.461651 
1 1 1   32    8    3 o   46.572   0.8733   21.603   0.8040   22.732   1.2479   20.802   1.0512   47.596   1.3110   45.548   1.1540 2.047756 1.746515 
1 1 1   32    8    4 o   16.456   2.0253   2.7982   0.6516   2.7279   0.9393   2.8634   0.9047   16.115   3.0258   16.797   2.6929 -0.6815948 4.050600 
1 1 1   32    8    5 o   44.938   0.8975   20.206   0.8034   20.866   1.1988   19.669   1.0824   45.596   1.3146   44.280   1.2222 1.316349 1.794953 
1 1 1   32    8    6 o   29.457   1.2134   8.7321   0.7148   8.8230   1.0130   8.6419   1.0089   29.611   1.7106   29.304   1.7214 0.3065395 2.426801 
1 1 1   32    8    7 o   37.125   1.0376   13.809   0.7666   13.468   1.0287   14.235   1.1497   36.618   1.4047   37.632   1.5276 -1.013775 2.075223 
1 1 1   32    8    8 o   26.938   1.3865   7.3318   0.7457   7.5944   1.0376   7.0513   1.0725   27.446   1.8902   26.430   2.0290 1.015930 2.773058 
1 1 1   32    8    9 o   11.932   2.3616   1.4935   0.5910   1.2138   0.8216   1.7934   0.8507   10.887   3.4030   12.977   3.2754 -2.090211 4.723266 
1 1 1   32    8   10 o   26.759   1.1180   7.1836   0.5967   6.4689   0.8218   7.9806   0.8678   25.352   1.6207   28.167   1.5405 -2.815615 2.236015 
1 1 1   32    8   11 o   24.555   1.1579   6.0684   0.5682   5.9986   0.7869   6.1445   0.8214   24.410   1.6119   24.700   1.6628 -0.2897053 2.315834 
1 1 1   32    8   12 o   38.530   0.8161   14.915   0.6279   15.237   0.8698   14.564   0.9074   38.970   1.1160   38.090   1.1911 0.8800316 1.632223 
1 1 1   32    8   13 o   32.725   0.8995   10.728   0.5879   10.206   0.8053   11.324   0.8601   31.875   1.2633   33.574   1.2809 -1.699284 1.799024 
1 1 1   32    8   14 o   11.194   2.1527   1.3185   0.5236   1.8917   0.7326   0.7199   0.7486   13.355   2.8291   9.0335   3.2453 4.321324 4.305310 
1 1 1   32    8   15 o   44.936   0.6977   20.241   0.6268   19.918   0.8715   20.587   0.9022   44.566   0.9778   45.306   0.9957 -0.7402573 1.395495 
1 1 1   32    8   16 o   21.522   1.2139   4.6794   0.5160   3.7602   0.7138   5.6859   0.7469   19.290   1.8502   23.755   1.5721 -4.465040 2.427854 
1 1 1   32    8   17 o   49.249   0.6344   24.285   0.6244   23.552   0.8619   25.095   0.9057   48.468   0.8891   50.029   0.9051 -1.560841 1.268806 
1 1 1   32    8   18 o   49.229   0.6365   24.300   0.6264   24.192   0.8737   24.414   0.8987   49.118   0.8893   49.340   0.9107 -0.2216949 1.272915 
1 1 1   32    8   19 o   6.3128   1.9263  -0.1197   0.4560  -0.4196   0.6344   0.2011   0.6561   5.5411   2.5337   7.0845   2.9023 -1.543411 3.852677 
1 1 1   32    8   20 o   24.902   0.9451   6.2425   0.4696   5.6721   0.6535   6.8516   0.6752   23.721   1.3775   26.083   1.2944 -2.362143 1.890237 
1 1 1   32    8   21 o   25.415   0.8892   6.5083   0.4519   6.6172   0.6357   6.3970   0.6424   25.633   1.2401   25.197   1.2747 0.4351482 1.778359 
1 1 1   32    8   22 o   19.276   1.0980   3.7565   0.4230   3.6696   0.5855   3.8514   0.6118   19.045   1.5371   19.506   1.5683 -0.4613609 2.195936 
1 1 1   32    8   23 o   29.735   0.7354   8.8861   0.4371   8.7117   0.6063   9.0746   0.6306   29.433   1.0300   30.037   1.0498 -0.6036129 1.470701 
1 1 1   32    8   24 o   8.5202   1.9563   0.7205   0.3949   0.4362   0.5612   0.9994   0.5559   7.3865   2.7860   9.6540   2.7472 -2.267449 3.912657 
1 1 1   32    8   25 o   17.799   1.1255   3.2139   0.3992   2.8457   0.5524   3.6159   0.5773   16.724   1.6517   18.875   1.5294 -2.151012 2.251037 
1 1 1   32    8   26 o   23.616   0.8355   5.6312   0.3943   5.9526   0.5626   5.3208   0.5528   24.283   1.1584   22.949   1.2043 1.333746 1.671009 
1 1 1   32    8   27 o   24.917   0.7627   6.2593   0.3799   6.1033   0.5274   6.4277   0.5477   24.596   1.0722   25.238   1.0851 -0.6425419 1.525464 
1 1 1   32    8   28 o   9.9227   1.7173   1.0735   0.3404   1.2553   0.4828   0.8937   0.4801   10.775   2.3075   9.0709   2.5439 1.703606 3.434559 
1 1 1   32    8   29 o   21.598   0.8444   4.7221   0.3645   4.4755   0.5086   4.9825   0.5226   21.015   1.2101   22.181   1.1781 -1.166178 1.688891 
1 1 1   32    8   30 f   19.804   0.8685   3.9797   0.3439   4.1116   0.4931   3.8548   0.4798   20.124   1.2251   19.484   1.2314 0.6400337 1.737036 
1 1 1   32    8   31 o   11.446   1.4209   1.4039   0.3118   1.0152   0.4327   1.8240   0.4498   9.6074   2.2825   13.285   1.6930 -3.677339 2.841874 
1 1 1   32    8   32 o   18.427   0.8223   3.4560   0.3023   3.4575   0.4130   3.4542   0.4436   18.443   1.1197   18.411   1.2046 0.3214455E-01 1.644672 
1 1 1   32    8   33 o   8.5957   1.6257   0.8233   0.2857   0.8857   0.4011   0.7591   0.4070   8.9265   2.2466   8.2648   2.3504 0.6617146 3.251427 
1 1 1   32    8   34 o   40.727   0.5177   16.712   0.4215   16.214   0.5854   17.248   0.6074   40.099   0.7299   41.355   0.7343 -1.255932 1.035396 
1 1 1   32    8   35 o   8.8748   1.3731   0.8794   0.2447   1.1694   0.3400   0.5673   0.3526   10.573   1.6077   7.1764   2.2266 3.396875 2.746294 
1 1 1   32    8   36 o   15.821   0.7716   2.5694   0.2433   2.7657   0.3407   2.3651   0.3476   16.457   1.0351   15.184   1.1447 1.273525 1.543300 
1 1 1   32    8   37 o   4.4880   1.3626   0.0278   0.2196   0.0627   0.2951  -0.0153   0.3285   4.5195   1.9063   4.4566   1.9476 0.6293774E-01 2.725233 
1 1 1   32    8   38 o   10.474   1.0004   1.1629   0.2080   1.2368   0.2844   1.0779   0.3051   10.873   1.3079   10.076   1.5141 0.7978001 2.000719 
1 1 1   32    8   39 f   8.5423   1.3168   0.8317   0.2186   0.7681   0.3035   0.9004   0.3152   8.1795   1.8914   8.9050   1.8327 -0.7254925 2.633674 
1 1 1   32    8   40 o   6.6976   1.3803   0.4852   0.2167   0.1889   0.2938   0.8388   0.3209   4.9164   1.9694   8.4788   1.9345 -3.562418 2.760575 
1 1 1   32    8   41 o   4.0413   1.2347  -0.0030   0.1817  -0.1046   0.2332   0.1541   0.2899   3.3844   1.5434   4.6982   1.9278 -1.313816 2.469482 
1 1 1   32    8   42 o   4.1406   1.2433   0.0756   0.1787   0.0691   0.2406   0.0835   0.2670   4.0357   1.7125   4.2455   1.8030 -0.2098131 2.486674 
1 1 1   32    8   43 o   4.8689   1.2834   0.2525   0.1684   0.2773   0.2325   0.2251   0.2441   4.9997   1.8072   4.7381   1.8228 0.2616181 2.566854 
1 1 1   32    8   44 o   13.019   0.5176   1.7469   0.1347   1.6676   0.1865   1.8333   0.1946   12.710   0.7339   13.328   0.7301 -0.6185141 1.035192 
1 1 1   32    8   45 o   5.2361   1.0916   0.3285   0.1221   0.3375   0.1669   0.3182   0.1790   5.3235   1.5021   5.1488   1.5842 0.1747189 2.183151 
1 1 1   32    8   46 o   9.2847   0.6197   0.9140   0.1151   0.9109   0.1627   0.9170   0.1628   9.2684   0.8777   9.3009   0.8752 -0.3253365E-01 1.239468 
1 1 1   32    8   47 o   9.4594   0.4974   0.9381   0.0939   0.9665   0.1305   0.9076   0.1353   9.6229   0.6782   9.2959   0.7278 0.3269663 0.9947919 
1 1 1   32    8   48 o   4.3906   0.9140   0.2378   0.0857   0.2430   0.1199   0.2323   0.1225   4.4449   1.2794   4.3364   1.3056 0.1085510 1.827981 
1 1 1   32    8   49 o   3.0563   0.8660   0.0803   0.0827   0.1199   0.1096   0.0279   0.1260   3.3141   1.2350   2.7984   1.2144 0.5156865 1.732074 
1 1 1   32    8   50 o   3.4333   0.8370   0.1351   0.0700   0.1150   0.0959   0.1580   0.1022   3.2271   1.1614   3.6395   1.2055 -0.4124405 1.673938 
1 1 1   32    8   51 o   6.1996   0.4741   0.4078   0.0577   0.4170   0.0756   0.3948   0.0895   6.3183   0.5981   6.0809   0.7358 0.2374282 0.9482400 
1 1 1   32    8   52 o   2.4269   0.7195   0.0283   0.0593   0.0448   0.0806   0.0087   0.0876   2.5212   1.0225   2.3325   1.0126 0.1886690 1.439014 
1 1 1   32    8   53 o   2.7258   0.7123   0.0628   0.0557   0.1215   0.0782   0.0024   0.0793   3.2550   1.0540   2.1967   0.9585 1.058310 1.424683 
1 1 1   32    8   54 o   3.6406   0.6647   0.1522   0.0487   0.1475   0.0669   0.1574   0.0709   3.5867   0.9268   3.6945   0.9531 -0.1078672 1.329420 
1 1 1   32    8   55 o   3.8308   0.5985   0.1649   0.0447   0.1447   0.0624   0.1861   0.0641   3.5700   0.8788   4.0915   0.8128 -0.5215681 1.197020 
1 1 1   32    8   56 o   4.0417   0.5567   0.1720   0.0423   0.1426   0.0530   0.2237   0.0704   3.5900   0.7610   4.4935   0.8129 -0.9035201 1.113489 
1 1 1   32    8   57 o   2.0859   0.6156   0.0188   0.0428   0.0294   0.0562   0.0041   0.0662   2.1299   0.8579   2.0418   0.8832 0.8808160E-01 1.231247 
1 1 1   32    8   58 o   2.4227   0.6546   0.0489   0.0453   0.0245   0.0642   0.0730   0.0638   2.1819   0.9029   2.6634   0.9481 -0.4815443 1.309238 
1 1 1   32    9    0 o   53.435   0.6939   28.618   1.0480   28.618   1.0480   28.618   1.0480   53.435   0.9814   53.435   0.9814 0.000000 0.000000 
1 1 1   32    9    1 o   9.9534   2.3629   0.9543   0.5591   1.1471   0.7997   0.7700   0.7820   10.610   3.3640   9.2970   3.3191 1.312687 4.725753 
1 1 1   32    9    2 f   22.567   1.2940   5.1386   0.5838   5.3241   0.8276   4.9548   0.8237   22.976   1.8010   22.159   1.8586 0.8173695 2.588003 
1 1 1   32    9    3 o   28.642   1.0435   8.2509   0.5977   8.1450   0.8425   8.3583   0.8482   28.457   1.4803   28.828   1.4711 -0.3712196 2.086940 
1 1 1   32    9    4 o   8.2286   2.3189   0.3765   0.5750   0.2843   0.8403   0.4576   0.7885   8.0943   3.2951   8.3630   3.2637 -0.2687826 4.637771 
1 1 1   32    9    5 o   52.295   0.7723   27.357   0.8022   28.100   1.2148   26.782   1.0682   52.914   1.1479   51.676   1.0336 1.237972 1.544627 
1 1 1   32    9    6 o   14.518   2.1066   2.2366   0.5914   2.1562   0.8447   2.3138   0.8283   14.237   3.0546   14.800   2.9018 -0.5627327 4.213223 
1 1 1   32    9    7 o   45.640   0.8569   20.936   0.7775   21.100   1.0465   20.734   1.1617   45.851   1.1412   45.429   1.2785 0.4215508 1.713790 
1 1 1   32    9    8 o   8.2533   2.2296   0.0692   0.6131   1.1429   0.8583  -1.0498   0.8762   10.669   3.4926   5.8376   2.7722 4.831338 4.459134 
1 1 1   32    9    9 o   19.440   1.5594   3.8270   0.6053   3.5340   0.8394   4.1445   0.8738   18.661   2.2490   20.220   2.1607 -1.559082 3.118757 
1 1 1   32    9   10 o   25.692   1.1963   6.6576   0.6144   6.6575   0.8558   6.6576   0.8827   25.696   1.6653   25.689   1.7180 0.6542206E-02 2.392666 
1 1 1   32    9   11 o   21.595   1.3619   4.7004   0.5872   4.3631   0.8053   5.0833   0.8580   20.769   1.9387   22.421   1.9133 -1.652023 2.723822 
1 1 1   32    9   12 o   41.147   0.7198   16.989   0.5922   17.380   0.8365   16.596   0.8385   41.623   1.0049   40.671   1.0308 0.9520798 1.439575 
1 1 1   32    9   13 o   40.830   0.7100   16.725   0.5797   17.139   0.8236   16.318   0.8162   41.332   0.9963   40.328   1.0120 1.004383 1.420087 
1 1 1   32    9   14 o   25.940   0.9839   6.7525   0.5091   6.0962   0.7005   7.4871   0.7411   24.604   1.4235   27.276   1.3586 -2.671400 1.967728 
1 1 1   32    9   15 o   20.641   1.1758   4.3219   0.4830   4.7490   0.6777   3.8809   0.6886   21.694   1.5620   19.587   1.7578 2.106348 2.351534 
1 1 1   32    9   16 o   18.775   1.2624   3.5646   0.4736   3.4185   0.6532   3.7265   0.6877   18.372   1.7777   19.179   1.7929 -0.8078308 2.524818 
1 1 1   32    9   17 f   20.054   1.1441   4.0688   0.4586   4.0944   0.6403   4.0418   0.6573   20.122   1.5911   19.985   1.6444 0.1373558 2.288132 
1 1 1   32    9   18 o   26.932   0.8768   7.3065   0.4722   7.3300   0.6613   7.2821   0.6743   26.978   1.2257   26.885   1.2541 0.9277153E-01 1.753585 
1 1 1   32    9   19 o   21.403   1.0313   4.6262   0.4412   4.5302   0.6128   4.7295   0.6359   21.174   1.4470   21.631   1.4698 -0.4571533 2.062569 
1 1 1   32    9   20 o   50.575   0.5747   25.676   0.5811   25.202   0.8277   26.137   0.8161   50.112   0.8258   51.039   0.7995 -0.9267540 1.149427 
1 1 1   32    9   21 o   19.232   1.0388   3.7662   0.3967   4.2242   0.5561   3.2920   0.5659   20.446   1.3601   18.018   1.5705 2.427547 2.077547 
1 1 1   32    9   22 o   25.420   0.7810   6.5126   0.3969   6.5882   0.5555   6.4339   0.5673   25.574   1.0860   25.266   1.1227 0.3075905 1.562034 
1 1 1   32    9   23 o   40.815   0.5544   16.725   0.4525   16.412   0.6344   17.048   0.6456   40.427   0.7846   41.203   0.7834 -0.7762756 1.108751 
1 1 1   32    9   24 o   10.943   1.6389   1.2927   0.3478   1.4078   0.4855   1.1712   0.4986   11.489   2.1913   10.398   2.4376 1.090710 3.277781 
1 1 1   32    9   25 o   7.8076   1.8036   0.6267   0.3248   0.6829   0.4513   0.5664   0.4677   8.0569   2.5230   7.5583   2.5782 0.4985623 3.607250 
1 1 1   32    9   26 o   13.798   1.1710   1.9491   0.3231   1.9979   0.4562   1.9001   0.4575   13.975   1.6323   13.620   1.6795 0.3552656 2.342094 
1 1 1   32    9   27 o   7.2918   1.7816   0.5222   0.3159   0.4851   0.4318   0.5648   0.4632   7.0752   2.4723   7.5084   2.5658 -0.4332771 3.563101 
1 1 1   32    9   28 o   12.071   1.2784   1.5042   0.3077   1.3476   0.4261   1.6746   0.4447   11.402   1.8686   12.740   1.7452 -1.337084 2.556806 
1 1 1   32    9   29 o   7.1952   1.6753   0.5183   0.2927   0.7542   0.4115   0.2767   0.4164   8.2911   2.3651   6.0992   2.3734 2.191933 3.350637 
1 1 1   32    9   30 o   14.191   1.0155   2.0663   0.2854   1.7036   0.3937   2.4678   0.4143   12.854   1.5315   15.528   1.3340 -2.673162 2.030988 
1 1 1   32    9   31 o   10.682   1.3404   1.2164   0.2773   1.4832   0.4029   0.9762   0.3822   11.939   1.6873   9.4259   2.0832 2.512712 2.680843 
1 1 1   32    9   32 o   24.056   0.5863   5.8499   0.2818   6.1937   0.4011   5.5147   0.3961   24.760   0.8099   23.352   0.8480 1.407948 1.172638 
1 1 1   32    9   33 o   5.5103   1.4625   0.1629   0.2660  -0.5131   0.4553   0.5132   0.3277   4.1563   1.9831   6.8643   2.1500 -2.707931 2.924949 
1 1 1   32    9   34 o   18.632   0.6588   3.5211   0.2443   3.4447   0.3278   3.6166   0.3663   18.419   0.8897   18.845   0.9719 -0.4264660 1.317633 
1 1 1   32    9   35 o   10.391   1.0784   1.1603   0.2146   1.3683   0.3001   0.9426   0.3070   11.488   1.3063   9.2936   1.7162 2.194011 2.156805 
1 1 1   32    9   36 o   5.0811   1.4738   0.1312   0.2339   0.0472   0.2961   0.2704   0.3813   4.4404   1.8926   5.7218   2.2598 -1.281400 2.947649 
1 1 1   32    9   37 o   6.7082   1.4116   0.5182   0.2035   0.5411   0.2802   0.4927   0.2961   6.8586   1.9499   6.5578   2.0417 0.3007545 2.823225 
1 1 1   32    9   38 o   12.453   0.7675   1.6182   0.1904   1.7382   0.2654   1.4909   0.2733   12.957   1.0243   11.950   1.1433 1.007229 1.535086 
1 1 1   32    9   39 o   4.4080   1.2538   0.1290   0.1722   0.0468   0.2396   0.2168   0.2477   3.9888   1.7014   4.8272   1.8421 -0.8383975 2.507617 
1 1 1   32    9   40 o   9.9191   0.8382   1.0383   0.1656   1.1258   0.2482   0.9681   0.2224   10.282   1.2069   9.5558   1.1635 0.7265635 1.676432 
1 1 1   32    9   41 o   4.0841   1.1836   0.1080   0.1547   0.1613   0.2255   0.0605   0.2126   4.3618   1.7331   3.8063   1.6123 0.5554764 2.367110 
1 1 1   32    9   42 o   6.2471   1.1550   0.4630   0.1458   0.5037   0.2143   0.4279   0.1990   6.4965   1.6465   5.9976   1.6203 0.4988265 2.310050 
1 1 1   32    9   43 o   4.0869   1.0863   0.1106   0.1397  -0.1102   0.2012   0.3161   0.1942   3.0277   1.4014   5.1462   1.6603 -2.118553 2.172668 
1 1 1   32    9   44 o   6.1254   0.9801   0.4393   0.1270   0.2186   0.1768   0.6742   0.1824   4.4081   1.5779   7.8427   1.1632 -3.434631 1.960298 
1 1 1   32    9   45 o   8.5240   0.6517   0.7710   0.1104   0.8521   0.1677   0.7090   0.1468   8.9029   0.9419   8.1451   0.9009 0.7577848 1.303386 
1 1 1   32    9   46 o   3.9476   0.9953   0.1797   0.1008   0.1337   0.1420   0.2265   0.1430   3.5987   1.3890   4.2965   1.4258 -0.6978002 1.990583 
1 1 1   32    9   47 o   2.8772   0.8830   0.0286   0.0950   0.0016   0.1348   0.0553   0.1339   2.7431   1.2191   3.0114   1.2778 -0.2683103 1.766057 
1 1 1   32    9   48 o   2.2305   0.7505  -0.1117   0.0883  -0.1267   0.1123  -0.0874   0.1429   2.0090   0.9649   2.4520   1.1499 -0.4430244 1.501059 
1 1 1   32    9   49 o   3.4586   0.8470   0.1388   0.0714   0.1400   0.0958   0.1374   0.1070   3.4627   1.1667   3.4544   1.2282 0.8279085E-02 1.694038 
1 1 1   32    9   50 o   3.2571   0.7621   0.0950   0.0655   0.0037   0.0869   0.2149   0.0996   2.2928   1.0017   4.2215   1.1488 -1.928651 1.524207 
1 1 1   32    9   51 o   3.5053   0.7767   0.1438   0.0602   0.1400   0.0808   0.1486   0.0904   3.4619   1.0639   3.5487   1.1318 -0.8677673E-01 1.553317 
1 1 1   32    9   52 o   3.0026   0.7165   0.0968   0.0551   0.1440   0.0738   0.0374   0.0827   3.5212   1.0004   2.4841   1.0260 1.037127 1.432991 
1 1 1   32    9   53 o   2.2584   0.6729   0.0150   0.0534   0.0491   0.0742  -0.0214   0.0769   2.5013   0.9942   2.0155   0.9072 0.4858181 1.345894 
1 1 1   32    9   54 o   1.9573   0.6214  -0.0196   0.0507  -0.0135   0.0709  -0.0259   0.0726   1.9842   0.8830   1.9304   0.8745 0.5381250E-01 1.242766 
1 1 1   32    9   55 o   4.6751   0.3930   0.2227   0.0360   0.2073   0.0457   0.2477   0.0583   4.4808   0.5098   4.8695   0.5982 -0.3887191 0.7859936 
1 1 1   32    9   56 o   3.1828   0.7046   0.1146   0.0503   0.0934   0.0700   0.1373   0.0724   2.9228   0.9978   3.4427   0.9950 -0.5198925 1.409102 
1 1 1   32    9   57 o   2.4430   0.6650   0.0505   0.0460   0.0657   0.0666   0.0365   0.0637   2.6014   0.9638   2.2846   0.9164 0.3168354 1.329941 
1 1 1   32   10    0 o   27.417   1.0020   7.5999   0.7726   7.5999   0.7726   7.5999   0.7726   27.417   1.4170   27.417   1.4170 0.000000 0.000000 
1 1 1   32   10    1 o   41.463   0.7295   17.243   0.6048   17.783   0.8629   16.721   0.8478   42.102   1.0248   40.823   1.0384 1.278469 1.458909 
1 1 1   32   10    2 o   18.619   1.4300   3.5711   0.5189   4.4700   0.7324   2.6652   0.7352   21.043   1.7402   16.196   2.2698 4.847410 2.860099 
1 1 1   32   10    3 o   11.596   2.1511   1.4336   0.5076   1.2579   0.7164   1.6106   0.7193   10.909   3.1233   12.283   2.9587 -1.373843 4.302213 
1 1 1   32   10    4 o   44.617   0.7038   19.970   0.6280   19.807   0.8903   20.132   0.8858   44.434   1.0019   44.799   0.9886 -0.3651543 1.407524 
1 1 1   32   10    5 o   9.1980   2.1908   0.7342   0.5232   0.1128   0.7569   1.3027   0.7240   7.3125   3.0669   11.084   3.1292 -3.771110 4.381557 
1 1 1   32   10    6 o   18.794   1.3829   3.5710   0.5194   3.4397   0.7175   3.7156   0.7528   18.433   1.9462   19.155   1.9651 -0.7226543 2.765744 
1 1 1   32   10    7 o   18.519   1.4640   3.4752   0.5417   3.6903   0.7789   3.2736   0.7540   19.077   2.0413   17.961   2.0990 1.116585 2.927988 
1 1 1   32   10    8 o   14.546   2.1010   2.1951   0.5790   1.9664   0.7375   2.5626   0.9349   13.601   2.8069   15.491   3.1270 -1.890550 4.201982 
1 1 1   32   10    9 o   16.955   1.5317   2.9556   0.5118   2.4101   0.7295   3.4844   0.7182   15.368   2.3734   18.541   1.9369 -3.172629 3.063478 
1 1 1   32   10   10 o   38.750   0.7747   15.013   0.5988   14.114   0.8116   16.087   0.8872   37.485   1.0825   40.015   1.1085 -2.530113 1.549400 
1 1 1   32   10   11 o   34.801   0.8396   12.180   0.5843   12.108   0.8289   12.252   0.8238   34.696   1.1945   34.905   1.1801 -0.2090874 1.679124 
1 1 1   32   10   12 o   32.479   0.8687   10.616   0.5642   10.321   0.7936   10.918   0.8022   32.021   1.2392   32.938   1.2178 -0.9168510 1.737388 
1 1 1   32   10   13 o   24.256   1.0497   5.9338   0.5083   6.4446   0.7330   5.4604   0.7056   25.266   1.4505   23.246   1.5177 2.019522 2.099360 
1 1 1   32   10   14 o   14.944   1.5696   2.2603   0.4664   2.5426   0.7067   2.0424   0.6209   15.758   2.2423   14.130   2.1970 1.628362 3.139259 
1 1 1   32   10   15 o   24.877   0.9062   6.2575   0.4495   6.7071   0.6289   5.7882   0.6426   25.803   1.2187   23.952   1.3413 1.851124 1.812313 
1 1 1   32   10   16 o   42.874   0.6097   18.439   0.5223   18.150   0.7209   18.758   0.7577   42.524   0.8477   43.224   0.8765 -0.6999130 1.219318 
1 1 1   32   10   17 o   25.700   0.8249   6.6492   0.4238   6.4599   0.5897   6.8515   0.6096   25.322   1.1643   26.078   1.1688 -0.7555161 1.649789 
1 1 1   32   10   18 o   28.994   0.7409   8.4428   0.4292   7.9919   0.5918   8.9430   0.6233   28.179   1.0501   29.809   1.0455 -1.630386 1.481847 
1 1 1   32   10   19 o   35.153   0.6358   12.418   0.4468   12.345   0.6211   12.497   0.6432   35.048   0.8861   35.258   0.9121 -0.2106056 1.271641 
1 1 1   32   10   20 o   16.790   1.0891   2.8616   0.3655   2.7633   0.5059   2.9688   0.5286   16.490   1.5340   17.090   1.5465 -0.5999851 2.178275 
1 1 1   32   10   21 o   33.763   0.6126   11.447   0.4134   10.981   0.5726   11.955   0.5974   33.045   0.8665   34.480   0.8663 -1.435040 1.225270 
1 1 1   32   10   22 o   18.365   0.9455   3.4185   0.3470   3.3665   0.4805   3.4752   0.5017   18.223   1.3185   18.508   1.3555 -0.2846813 1.890977 
1 1 1   32   10   23 o   28.390   0.6502   8.1212   0.3690   8.2854   0.5172   7.9511   0.5265   28.686   0.9015   28.094   0.9371 0.5923939 1.300318 
1 1 1   32   10   24 o   8.5995   1.7688   0.7801   0.3283   0.5646   0.4460   1.0353   0.4852   7.4759   2.5176   9.7230   2.4852 -2.247173 3.537599 
1 1 1   32   10   25 o   27.040   0.6497   7.3597   0.3510   7.0514   0.4841   7.7016   0.5098   26.445   0.9152   27.636   0.9224 -1.190521 1.299402 
1 1 1   32   10   26 o   19.456   0.8238   3.8462   0.3201   3.9264   0.4432   3.7588   0.4627   19.678   1.1262   19.234   1.2027 0.4431744 1.647642 
1 1 1   32   10   27 o   12.783   1.1600   1.6952   0.2953   1.8282   0.4116   1.5541   0.4239   13.325   1.5444   12.241   1.7314 1.084361 2.320086 
1 1 1   32   10   28 o   6.5661   1.6420   0.4210   0.2700   0.4638   0.3711   0.3729   0.3936   6.7455   2.2967   6.3867   2.3474 0.3587699 3.284026 
1 1 1   32   10   29 o   20.151   0.6961   4.1193   0.2803   4.1667   0.3902   4.0687   0.4030   20.277   0.9623   20.025   1.0062 0.2521381 1.392230 
1 1 1   32   10   30 o   12.522   1.0106   1.6271   0.2511   1.8519   0.3544   1.4008   0.3557   13.423   1.3202   11.621   1.5304 1.802599 2.021126 
1 1 1   32   10   31 o   5.4209   1.5204   0.2059   0.2449   0.2021   0.3380   0.2101   0.3552   5.3635   2.1247   5.4782   2.1754 -0.1146584 3.040839 
1 1 1   32   10   32 o   4.6551   1.4464  -0.0459   0.2627  -0.2577   0.4281   0.0820   0.3327   4.4661   2.0583   4.8441   2.0326 -0.3780279 2.892763 
1 1 1   32   10   33 o   10.059   1.1239   1.0663   0.2259   1.0088   0.3162   1.1263   0.3229   9.7728   1.6176   10.346   1.5607 -0.5727959 2.247807 
1 1 1   32   10   34 f   11.723   0.8962   1.4397   0.2084   1.5522   0.2856   1.3116   0.3049   12.251   1.1654   11.194   1.3617 1.056955 1.792329 
1 1 1   32   10   35 o   21.239   0.5393   4.6092   0.2231   4.6852   0.2865   4.4919   0.3558   21.505   0.6660   20.973   0.8484 0.5323372 1.078569 
1 1 1   32   10   36 o   10.897   0.8134   1.2480   0.1757   1.3331   0.2391   1.1481   0.2591   11.340   1.0541   10.453   1.2392 0.8867006 1.626829 
1 1 1   32   10   37 f   4.0343   1.1882   0.0770   0.1588   0.0603   0.2195   0.0953   0.2299   3.9204   1.6482   4.1483   1.7119 -0.2279551 2.376412 
1 1 1   32   10   38 o   5.0645   1.2100   0.2758   0.1504   0.3755   0.2123   0.1752   0.2132   5.7031   1.7192   4.4259   1.7033 1.277199 2.420090 
1 1 1   32   10   39 o   4.1011   1.1423   0.1320   0.1394   0.0734   0.1951   0.1932   0.1993   3.7620   1.5661   4.4402   1.6632 -0.6781423 2.284548 
1 1 1   32   10   40 o   5.7477   1.0958   0.3867   0.1296   0.4373   0.1834   0.3362   0.1833   6.1352   1.5041   5.3603   1.5940 0.7749228 2.191606 
1 1 1   32   10   41 o   2.9320   0.9417  -0.0740   0.1223  -0.0060   0.1717  -0.1440   0.1743   3.1740   1.3973   2.6900   1.2629 0.4839957 1.883455 
1 1 1   32   10   42 o   6.4080   0.9875   0.4809   0.1231   0.4171   0.1778   0.5398   0.1707   5.9206   1.4991   6.8954   1.2859 -0.9748917 1.975094 
1 1 1   32   10   43 o   5.1772   1.0791   0.3165   0.1181   0.3992   0.1861   0.2606   0.1529   5.6822   1.5806   4.6722   1.4696 1.009974 2.158234 
1 1 1   32   10   44 o   3.2546   0.9453   0.0757   0.0990   0.0556   0.1384   0.0968   0.1416   3.1213   1.3103   3.3879   1.3629 -0.2666242 1.890644 
1 1 1   32   10   45 o   9.1126   0.5251   0.8753   0.0953   0.9440   0.1430   0.8203   0.1278   9.4206   0.7591   8.8045   0.7258 0.6160898 1.050234 
1 1 1   32   10   46 o   7.4312   0.6096   0.6052   0.0893   0.4914   0.1248   0.7248   0.1279   6.6544   0.9377   8.2081   0.7791 -1.553768 1.219188 
1 1 1   32   10   47 f   2.8648   0.8345   0.0597   0.0771   0.0525   0.1063   0.0677   0.1122   2.7928   1.1588   2.9368   1.2011 -0.1440203 1.668971 
1 1 1   32   10   48 o   3.6626   0.8408   0.1607   0.0703   0.1671   0.0926   0.1518   0.1082   3.7410   1.1371   3.5843   1.2388 0.1567118 1.681548 
1 1 1   32   10   49 o   2.6800   0.7605   0.0551   0.0630   0.0772   0.0864   0.0298   0.0922   2.8413   1.0868   2.5188   1.0641 0.3225224 1.520984 
1 1 1   32   10   50 o   2.2402   0.7013  -0.0169   0.0632  -0.0569   0.0862   0.0297   0.0930   1.9550   0.9096   2.5254   1.0677 -0.5703881 1.402673 
1 1 1   32   10   51 o   2.7996   0.7182   0.0720   0.0564   0.1277   0.0774   0.0088   0.0824   3.3242   1.0459   2.2749   0.9847 1.049308 1.436477 
1 1 1   32   10   52 o   3.3937   0.6541   0.1348   0.0499   0.1942   0.0671   0.0615   0.0746   4.1708   0.8343   2.6166   1.0075 1.554158 1.308123 
1 1 1   32   10   53 o   2.5598   0.6945   0.0585   0.0499   0.0506   0.0702   0.0665   0.0709   2.4789   0.9726   2.6408   0.9917 -0.1618669 1.389053 
1 1 1   32   10   54 o   2.3480   0.6617   0.0383   0.0474   0.0183   0.0661   0.0593   0.0678   2.1519   0.9047   2.5442   0.9660 -0.3923678 1.323494 
1 1 1   32   10   55 o   2.2064   0.6313   0.0303   0.0436   0.0162   0.0622   0.0439   0.0610   2.0849   0.8770   2.3279   0.9082 -0.2429395 1.262527 
1 1 1   32   10   56 o   4.7027   0.5087   0.2383   0.0457   0.2999   0.0664   0.1827   0.0631   5.3491   0.6206   4.0563   0.8063 1.292765 1.017486 
1 1 1   32   11    0 o   6.4206   2.5163   0.5961   0.6611   0.5961   0.6611   0.5961   0.6611   6.4206   3.5585   6.4206   3.5585 0.000000 0.000000 
1 1 1   32   11    1 o   42.511   0.6695   18.141   0.5692   18.174   0.8040   18.108   0.8060   42.550   0.9448   42.473   0.9488 0.7751846E-01 1.338953 
1 1 1   32   11    2 o   18.658   1.2687   3.5289   0.4734   3.5545   0.6737   3.5039   0.6654   18.724   1.7990   18.592   1.7896 0.1324120 2.537470 
1 1 1   32   11    3 o   30.349   0.8392   9.2728   0.5090   9.5166   0.7135   9.0199   0.7265   30.760   1.1597   29.938   1.2133 0.8216381 1.678392 
1 1 1   32   11    4 o   16.449   1.4196   2.7536   0.4670   2.7294   0.6579   2.7782   0.6631   16.376   2.0088   16.522   2.0065 -0.1462574 2.839249 
1 1 1   32   11    5 o   42.358   0.7394   17.929   0.6163   18.585   0.9697   17.484   0.7983   42.988   1.1278   41.729   0.9565 1.259243 1.478827 
1 1 1   32   11    6 o   19.513   1.2552   3.8546   0.4892   4.1358   0.7088   3.5989   0.6761   20.194   1.7550   18.832   1.7951 1.362413 2.510452 
1 1 1   32   11    7 o   38.270   0.6986   14.710   0.5346   14.268   0.7509   15.165   0.7613   37.686   0.9962   38.855   0.9796 -1.168613 1.397186 
1 1 1   32   11    8 o   32.561   0.8133   10.706   0.5254   10.984   0.7053   10.360   0.7875   33.051   1.0669   32.070   1.2277 0.9807777 1.626512 
1 1 1   32   11    9 o   9.3247   2.0067   0.8950   0.4401   1.3249   0.5955   0.3780   0.6531   11.097   2.7043   7.5528   2.9655 3.543861 4.013414 
1 1 1   32   11   10 o   42.552   0.6601   18.177   0.5615   18.942   0.8034   17.446   0.7852   43.429   0.9249   41.674   0.9421 1.754200 1.320240 
1 1 1   32   11   11 o   26.129   0.8873   6.8819   0.4635   7.1569   0.6607   6.6153   0.6504   26.646   1.2398   25.613   1.2697 1.032890 1.774583 
1 1 1   32   11   12 o   8.5952   2.0464   0.7280   0.4180   0.8463   0.6022   0.6181   0.5806   9.0672   2.9238   8.1233   2.8638 0.9438725 4.092707 
1 1 1   32   11   13 o   11.159   1.8677   1.3410   0.4122   1.5740   0.5924   1.1223   0.5740   12.117   2.5273   10.201   2.7506 1.916619 3.735385 
1 1 1   32   11   14 f   17.097   1.2733   2.9916   0.4332   2.6722   0.6163   3.3036   0.6090   16.172   1.9054   18.022   1.6896 -1.850521 2.546572 
1 1 1   32   11   15 o   32.587   0.7378   10.702   0.4804   10.309   0.6847   11.084   0.6742   31.991   1.0702   33.183   1.0159 -1.191874 1.475567 
1 1 1   32   11   16 o   27.815   0.8080   7.8041   0.4494   7.8957   0.6422   7.7162   0.6291   27.974   1.1479   27.657   1.1374 0.3174801 1.615953 
1 1 1   32   11   17 o   16.643   1.1143   2.8284   0.3679   3.2739   0.5249   2.3981   0.5158   17.956   1.4615   15.330   1.6824 2.626167 2.228538 
1 1 1   32   11   18 o   19.758   0.9105   3.9546   0.3597   4.0156   0.5053   3.8919   0.5121   19.917   1.2685   19.600   1.3064 0.3164082 1.820958 
1 1 1   32   11   19 o   21.730   0.8245   4.7737   0.3579   4.7714   0.4950   4.7762   0.5182   21.730   1.1389   21.730   1.1924 -0.2079010E-03 1.648941 
1 1 1   32   11   20 o   9.2573   1.7246   0.9302   0.3239   0.8589   0.4474   1.0087   0.4695   8.8956   2.4416   9.6191   2.4364 -0.7234383 3.449259 
1 1 1   32   11   21 o   5.1954   1.5962  -0.0551   0.3109  -0.1703   0.4289   0.0725   0.4513   4.7870   2.1496   5.6038   2.3601 -0.8168287 3.192311 
1 1 1   32   11   22 o   30.269   0.6251   9.2135   0.3777   8.9427   0.5158   9.5266   0.5546   29.795   0.8656   30.743   0.9020 -0.9478188 1.250122 
1 1 1   32   11   23 o   28.162   0.6467   7.9905   0.3639   7.5540   0.5045   8.4640   0.5255   27.359   0.9220   28.964   0.9071 -1.605299 1.293387 
1 1 1   32   11   24 o   14.729   1.0620   2.2315   0.3123   2.3540   0.4387   2.1056   0.4447   15.153   1.4476   14.304   1.5544 0.8487225 2.124072 
1 1 1   32   11   25 o   35.280   0.5181   12.534   0.3656   12.770   0.5189   12.301   0.5151   35.612   0.7285   34.949   0.7370 0.6628494 1.036288 
1 1 1   32   11   26 f   9.6106   1.4860   1.0145   0.2778   1.0611   0.3929   0.9681   0.3927   9.8478   2.0616   9.3733   2.1408 0.4745369 2.972055 
1 1 1   32   11   27 o   8.7607   1.5602   0.8168   0.2767   0.5643   0.3618   1.1720   0.4293   7.2153   2.2589   10.306   2.1526 -3.090841 3.120304 
1 1 1   32   11   28 o   12.476   1.0331   1.6095   0.2566   1.5915   0.3459   1.6315   0.3826   12.418   1.3929   12.534   1.5261 -0.1163139 2.066251 
1 1 1   32   11   29 o   13.782   0.8892   1.9525   0.2440   1.9372   0.3294   1.9712   0.3632   13.739   1.1988   13.824   1.3136 -0.8461380E-01 1.778413 
1 1 1   32   11   30 o   18.263   0.6544   3.3673   0.2377   3.1731   0.3166   3.6181   0.3598   17.673   0.8957   18.852   0.9543 -1.178837 1.308785 
1 1 1   32   11   31 o   5.2383   1.4040   0.2361   0.2027   0.2702   0.2860   0.2016   0.2873   5.4054   1.9989   5.0711   1.9720 0.3342862 2.807922 
1 1 1   32   11   32 o   13.937   0.7108   1.9928   0.1981   1.9842   0.2822   2.0011   0.2782   13.904   1.0147   13.970   0.9957 -0.6595230E-01 1.421633 
1 1 1   32   11   33 o   4.8387   1.3338   0.1904   0.1861   0.2111   0.2704   0.1718   0.2564   4.9672   1.9169   4.7103   1.8552 0.2569318 2.667683 
1 1 1   32   11   34 o   8.8545   0.9912   0.8350   0.1754   0.8449   0.2443   0.8245   0.2520   8.9211   1.3689   8.7879   1.4338 0.1332216 1.982402 
1 1 1   32   11   35 o   5.1513   1.3059   0.2766   0.1707   0.2879   0.2298   0.2626   0.2551   5.1885   1.8043   5.1142   1.8883 0.7431889E-01 2.611741 
1 1 1   32   11   36 o   12.933   0.6212   1.7287   0.1599   1.7480   0.2164   1.7055   0.2372   13.034   0.8303   12.831   0.9244 0.2028198 1.242488 
1 1 1   32   11   37 o   6.7090   1.0913   0.5157   0.1433   0.4884   0.1968   0.5467   0.2092   6.5211   1.5329   6.8968   1.5538 -0.3756700 2.182686 
1 1 1   32   11   38 o   8.5988   0.7712   0.7853   0.1325   0.7402   0.1849   0.8331   0.1901   8.3362   1.1088   8.8614   1.0724 -0.5252447 1.542490 
1 1 1   32   11   39 o   4.1117   1.0986   0.1604   0.1249   0.1125   0.1734   0.2120   0.1801   3.7870   1.5146   4.4364   1.5918 -0.6494808 2.197244 
1 1 1   32   11   40 o   11.064   0.5321   1.2698   0.1176   1.2893   0.1633   1.2489   0.1695   11.163   0.7314   10.965   0.7731 0.1977177 1.064210 
1 1 1   32   11   41 f   8.8619   0.6157   0.8289   0.1091   0.8332   0.1529   0.8244   0.1557   8.8910   0.8600   8.8328   0.8813 0.5819225E-01 1.231411 
1 1 1   32   11   42 o   9.7407   0.4967   0.9904   0.0966   0.9470   0.1379   1.0322   0.1355   9.5183   0.7245   9.9631   0.6798 -0.4447870 0.9934930 
1 1 1   32   11   43 o   6.2734   0.7746   0.4443   0.0943   0.4635   0.1433   0.4296   0.1253   6.3065   1.1801   6.2402   1.0037 0.6628799E-01 1.549256 
1 1 1   32   11   44 o   2.9247   0.8813   0.0460   0.0909   0.0260   0.1336   0.0633   0.1240   2.8547   1.2449   2.9947   1.2479 -0.1399894 1.762621 
1 1 1   32   11   45 o   3.1796   0.8851   0.0922   0.0852   0.0391   0.1214   0.1438   0.1195   2.8242   1.2079   3.5350   1.2940 -0.7107949 1.770174 
1 1 1   32   11   46 o   3.1731   0.8867   0.0972   0.0832   0.1019   0.1135   0.0917   0.1222   3.1873   1.2396   3.1589   1.2682 0.2841353E-01 1.773360 
1 1 1   32   11   47 o   4.0103   0.8481   0.1957   0.0734   0.2120   0.1046   0.1798   0.1030   4.1698   1.1935   3.8509   1.2053 0.3189015 1.696193 
1 1 1   32   11   48 o   6.8280   0.4273   0.4845   0.0581   0.4548   0.0782   0.5213   0.0870   6.6011   0.5921   7.0549   0.6163 -0.4537816 0.8546142 
1 1 1   32   11   49 f   2.2549   0.6905   0.0043   0.0583   0.0326   0.0802  -0.0274   0.0850   2.4225   1.0062   2.0873   0.9460 0.3351696 1.381061 
1 1 1   32   11   50 o   3.5624   0.6930   0.1445   0.0510   0.1199   0.0682   0.1756   0.0768   3.2354   0.9748   3.8893   0.9853 -0.6539624 1.385992 
1 1 1   32   11   51 o   2.3389   0.6727   0.0353   0.0494   0.0331   0.0678   0.0378   0.0721   2.2969   0.9358   2.3809   0.9665 -0.8393335E-01 1.345320 
1 1 1   32   11   52 o   2.0915   0.6367   0.0067   0.0483   0.0155   0.0683  -0.0020   0.0684   2.1560   0.9136   2.0270   0.8871 0.1289814 1.273417 
1 1 1   32   11   53 o   2.0269   0.6085   0.0050   0.0444   0.0369   0.0621  -0.0285   0.0636   2.2706   0.9071   1.7831   0.8113 0.4875133 1.216985 
1 1 1   32   11   54 o   2.0876   0.5876   0.0209   0.0382  -0.0090   0.0511   0.0587   0.0575   1.7157   0.7581   2.4595   0.8979 -0.7437788 1.175139 
1 1 1   32   11   55 o   2.3821   0.6005   0.0554   0.0373   0.0755   0.0495   0.0290   0.0567   2.6321   0.8375   2.1320   0.8607 0.5000834 1.200919 
1 1 1   32   12    0 o   28.381   0.7904   8.1194   0.6324   8.1194   0.6324   8.1194   0.6324   28.381   1.1179   28.381   1.1179 0.000000 0.000000 
1 1 1   32   12    1 o   38.919   0.6393   15.214   0.4976   15.324   0.7036   15.104   0.7038   39.061   0.9007   38.777   0.9075 0.2835655 1.278572 
1 1 1   32   12    2 o   20.494   1.0401   4.2582   0.4244   3.7821   0.5975   4.7433   0.6031   19.322   1.5460   21.665   1.3918 -2.342756 2.080214 
1 1 1   32   12    3 o   20.475   1.0377   4.2417   0.4249   4.2706   0.6006   4.2127   0.6013   20.545   1.4615   20.404   1.4736 0.1418953 2.075498 
1 1 1   32   12    4 o   33.836   0.6857   11.511   0.4639   11.384   0.6603   11.634   0.6520   33.650   0.9811   34.023   0.9582 -0.3722305 1.371413 
1 1 1   32   12    5 o   8.5145   2.0716   0.6671   0.4333   0.9696   0.6497   0.4248   0.5815   9.6091   3.0307   7.4199   2.8249 2.189149 4.143107 
1 1 1   32   12    6 o   34.938   0.6926   12.267   0.4836   12.459   0.6990   12.091   0.6698   35.197   0.9930   34.679   0.9657 0.5186234 1.385164 
1 1 1   32   12    7 o   17.972   1.1355   3.2761   0.4078   3.2074   0.5626   3.3523   0.5919   17.777   1.5823   18.166   1.6291 -0.3891659 2.271050 
1 1 1   32   12    8 o   39.786   0.6318   15.932   0.5017   16.400   0.6943   15.421   0.7258   40.405   0.8592   39.166   0.9265 1.238937 1.263613 
1 1 1   32   12    9 o   31.651   0.7701   10.092   0.4804   10.085   0.6282   10.102   0.7455   31.658   0.9922   31.643   1.1780 0.1475716E-01 1.540166 
1 1 1   32   12   10 f   29.519   0.7140   8.7838   0.4210   9.2066   0.5914   8.3495   0.5994   30.247   0.9776   28.792   1.0409 1.454378 1.427957 
1 1 1   32   12   11 o   15.680   1.2010   2.5169   0.3750   2.6402   0.5156   2.3785   0.5464   16.107   1.6007   15.254   1.7910 0.8525438 2.402056 
1 1 1   32   12   12 o   7.6896   1.8727   0.5503   0.3594   0.3154   0.5009   0.7995   0.5161   6.6870   2.6030   8.6923   2.6930 -2.005315 3.745367 
1 1 1   32   12   13 o   16.674   1.1404   2.8416   0.3784   2.5052   0.5329   3.1837   0.5374   15.658   1.7015   17.690   1.5189 -2.031839 2.280852 
1 1 1   32   12   14 o   7.7851   1.9000   0.5867   0.3623   0.7306   0.5185   0.4495   0.5063   8.3767   2.7141   7.1935   2.6597 1.183213 3.800044 
1 1 1   32   12   15 o   21.589   0.8751   4.7203   0.3778   4.6298   0.5360   4.8097   0.5325   21.380   1.2535   21.799   1.2213 -0.4184017 1.750111 
1 1 1   32   12   16 o   15.833   1.1130   2.5469   0.3515   2.3444   0.4783   2.7849   0.5185   15.151   1.5783   16.515   1.5697 -1.363964 2.225945 
1 1 1   32   12   17 o   35.267   0.6101   12.529   0.4301   12.230   0.6149   12.815   0.6017   34.850   0.8823   35.685   0.8430 -0.8351517 1.220287 
1 1 1   32   12   18 o   17.559   1.0706   3.1647   0.3734   3.0055   0.5527   3.2983   0.5065   17.125   1.6138   17.992   1.4074 -0.8669453 2.141295 
1 1 1   32   12   19 o   19.281   1.0132   3.8075   0.3888   3.3909   0.5504   4.2228   0.5494   18.202   1.5118   20.360   1.3493 -2.157953 2.026351 
1 1 1   32   12   20 o   12.823   1.3304   1.7382   0.3289   1.4300   0.4620   2.0549   0.4684   11.526   2.0804   14.119   1.6588 -2.592840 2.660799 
1 1 1   32   12   21 o   8.5618   1.7132   0.8109   0.3067   0.8519   0.4189   0.7636   0.4502   8.7816   2.3416   8.3420   2.5015 0.4395847 3.426463 
1 1 1   32   12   22 o   7.2637   1.7117   0.5102   0.2991   0.2965   0.3970   0.7906   0.4548   6.0758   2.3280   8.4515   2.5101 -2.375691 3.423493 
1 1 1   32   12   23 o   29.604   0.5791   8.8269   0.3384   8.7277   0.4431   8.9659   0.5242   29.426   0.7529   29.782   0.8801 -0.3560009 1.158164 
1 1 1   32   12   24 o   6.7805   1.6822   0.4592   0.2805   0.4435   0.3696   0.4805   0.4308   6.6194   2.2897   6.9415   2.4651 -0.3221140 3.364392 
1 1 1   32   12   25 o   15.081   0.8799   2.3404   0.2643   2.5097   0.3673   2.1586   0.3805   15.670   1.1719   14.493   1.3128 1.177315 1.759765 
1 1 1   32   12   26 o   7.8190   1.4712   0.6462   0.2509   0.3153   0.3383   1.0503   0.3739   5.8714   2.1734   9.7666   1.9833 -3.895266 2.942310 
1 1 1   32   12   27 o   10.627   1.0180   1.1705   0.2161   1.1002   0.2964   1.2501   0.3156   10.288   1.4407   10.967   1.4387 -0.6789360 2.036101 
1 1 1   32   12   28 o   21.007   0.5441   4.4807   0.2278   4.7038   0.3150   4.2360   0.3299   21.570   0.7302   20.445   0.8067 1.125011 1.088121 
1 1 1   32   12   29 o   15.117   0.6633   2.3356   0.2000   2.3992   0.2757   2.2650   0.2906   15.347   0.8984   14.887   0.9760 0.4598970 1.326535 
1 1 1   32   12   30 o   13.345   0.7036   1.8249   0.1876   1.7085   0.2596   1.9520   0.2713   12.897   1.0066   13.794   0.9833 -0.8970509 1.407200 
1 1 1   32   12   31 o   7.0888   1.3043   0.5642   0.1880   0.7096   0.2809   0.4462   0.2530   7.9024   1.8145   6.2753   1.8741 1.627107 2.608549 
1 1 1   32   12   32 o   5.1781   1.2369   0.2597   0.1681   0.4523   0.2336   0.0527   0.2422   6.2954   1.7775   4.0608   1.7205 2.234557 2.473788 
1 1 1   32   12   33 o   5.2027   1.2533   0.2893   0.1608   0.3795   0.2225   0.1907   0.2327   5.7711   1.7644   4.6343   1.7803 1.136790 2.506522 
1 1 1   32   12   34 o   5.4160   1.2379   0.3333   0.1526   0.3392   0.2078   0.3264   0.2248   5.4528   1.7130   5.3791   1.7875 0.7372999E-01 2.475779 
1 1 1   32   12   35 o   10.875   0.6631   1.2318   0.1442   1.2276   0.2007   1.2364   0.2072   10.862   0.9240   10.888   0.9514 -0.2619934E-01 1.326214 
1 1 1   32   12   36 o   6.3958   1.0979   0.4842   0.1394   0.5424   0.1858   0.4092   0.2109   6.9266   1.3902   5.8650   1.6996 1.061574 2.195724 
1 1 1   32   12   37 o   4.5466   1.1179   0.2290   0.1247   0.2228   0.1748   0.2354   0.1780   4.4986   1.5727   4.5945   1.5891 -0.9591293E-01 2.235784 
1 1 1   32   12   38 o   4.3881   1.0484   0.1946   0.1186   0.0637   0.1638   0.3386   0.1719   3.4368   1.4333   5.3393   1.5303 -1.902492 2.096711 
1 1 1   32   12   39 o   6.1110   0.9216   0.4293   0.1091   0.4062   0.1504   0.4549   0.1585   5.9334   1.3027   6.2886   1.3041 -0.3551993 1.843285 
1 1 1   32   12   40 o   3.5787   0.9664   0.1056   0.1028   0.2062   0.1459   0.0065   0.1448   4.2151   1.4399   2.9423   1.2893 1.272794 1.932779 
1 1 1   32   12   41 o   3.5473   0.9427   0.1203   0.0951   0.1981   0.1354   0.0448   0.1335   4.0838   1.3874   3.0108   1.2766 1.073042 1.885413 
1 1 1   32   12   42 o   3.4051   0.9047   0.1123   0.0878   0.1906   0.1264   0.0394   0.1221   3.9582   1.3405   2.8519   1.2153 1.106285 1.809442 
1 1 1   32   12   43 o   3.9430   0.9082   0.1940   0.0892   0.0921   0.1396   0.2643   0.1159   3.2520   1.3366   4.6340   1.2299 -1.382004 1.816387 
1 1 1   32   12   44 o   3.1251   0.8412   0.0900   0.0767   0.0256   0.1082   0.1549   0.1087   2.6374   1.1346   3.6127   1.2423 -0.9752810 1.682478 
1 1 1   32   12   45 o   8.8253   0.4103   0.8117   0.0724   0.8058   0.1033   0.8173   0.1014   8.7893   0.5879   8.8613   0.5724 -0.7199001E-01 0.8205374 
1 1 1   32   12   46 o   4.0445   0.8155   0.1976   0.0700   0.1634   0.0997   0.2309   0.0983   3.6932   1.1897   4.3957   1.1156 -0.7025025 1.630962 
1 1 1   32   12   47 o   3.2881   0.7950   0.1222   0.0625   0.1129   0.0833   0.1343   0.0946   3.1706   1.0882   3.4055   1.1593 -0.2348948 1.590025 
1 1 1   32   12   48 o   4.6182   0.6801   0.2449   0.0608   0.2642   0.0854   0.2250   0.0866   4.8339   0.9161   4.4024   1.0054 0.4315224 1.360197 
1 1 1   32   12   49 o   2.4377   0.7080   0.0369   0.0552   0.0335   0.0751   0.0408   0.0814   2.3780   0.9794   2.4974   1.0225 -0.1194751 1.415944 
1 1 1   32   12   50 o   2.7873   0.6898   0.0809   0.0489   0.1089   0.0668   0.0486   0.0719   3.0984   0.9708   2.4763   0.9802 0.6221077 1.379640 
1 1 1   32   12   51 o   3.0852   0.6779   0.1079   0.0462   0.1123   0.0630   0.1028   0.0679   3.1438   0.9346   3.0265   0.9822 0.1172667 1.355825 
1 1 1   32   12   52 o   2.5204   0.6144   0.0562   0.0423   0.1098   0.0588  -0.0012   0.0609   3.1129   0.8963   1.9279   0.8406 1.184982 1.228832 
1 1 1   32   12   53 o   1.8362   0.5642  -0.0129   0.0407  -0.0520   0.0570   0.0276   0.0580   1.5386   0.7224   2.1338   0.8669 -0.5952665 1.128395 
1 1 1   32   12   54 o   2.5887   0.5708   0.0642   0.0337   0.0344   0.0429   0.1119   0.0543   2.0259   0.7683   3.1515   0.8444 -1.125613 1.141645 
1 1 1   32   13    0 o   40.038   0.6198   16.098   0.7011   16.098   0.7011   16.098   0.7011   40.038   0.8765   40.038   0.8765 0.000000 0.000000 
1 1 1   32   13    1 o   17.254   1.1060   3.0364   0.3807   3.2474   0.5350   2.8201   0.5419   17.875   1.4965   16.633   1.6290 1.242199 2.212011 
1 1 1   32   13    2 o   32.315   0.6565   10.510   0.4242   10.388   0.6030   10.630   0.5969   32.127   0.9385   32.503   0.9182 -0.3761902 1.312956 
1 1 1   32   13    3 o   37.422   0.5948   14.077   0.4452   14.145   0.6320   14.010   0.6271   37.512   0.8424   37.333   0.8399 0.1787949 1.189576 
1 1 1   32   13    4 o   13.949   1.3615   1.9950   0.3789   2.0643   0.5592   1.9362   0.5152   14.163   1.9740   13.736   1.8755 0.4274626 2.722914 
1 1 1   32   13    5 o   14.900   1.3023   2.2748   0.3877   2.3338   0.5627   2.2215   0.5351   15.079   1.8658   14.722   1.8172 0.3575611 2.604545 
1 1 1   32   13    6 o   19.296   1.0276   3.8160   0.3928   3.3097   0.5655   4.2882   0.5461   18.023   1.5688   20.569   1.3275 -2.546196 2.055104 
1 1 1   32   13    7 o   9.5080   1.7787   0.9694   0.3575   0.6024   0.4974   1.3616   0.5141   7.7862   2.6588   11.230   2.3634 -3.443657 3.557401 
1 1 1   32   13    8 o   33.138   0.6341   11.047   0.4195   10.966   0.5747   11.139   0.6136   33.015   0.8703   33.261   0.9225 -0.2461586 1.268216 
1 1 1   32   13    9 o   34.851   0.6041   12.214   0.4206   12.129   0.5797   12.309   0.6111   34.727   0.8347   34.974   0.8736 -0.2466850 1.208258 
1 1 1   32   13   10 f   16.742   1.0954   2.8362   0.3636   2.3552   0.4926   3.4122   0.5390   15.179   1.6225   18.305   1.4721 -3.126601 2.190842 
1 1 1   32   13   11 o   14.075   1.1778   2.0263   0.3313   1.9292   0.4599   2.1309   0.4776   13.723   1.6759   14.426   1.6555 -0.7038231 2.355646 
1 1 1   32   13   12 o   12.357   1.3774   1.6024   0.3279   1.2854   0.4541   1.9477   0.4739   10.942   2.1518   13.773   1.7202 -2.831412 2.754843 
1 1 1   32   13   13 o   17.417   0.9789   3.0917   0.3406   3.1871   0.4754   2.9911   0.4882   17.703   1.3427   17.132   1.4248 0.5712528 1.957798 
1 1 1   32   13   14 o   14.663   1.1210   2.2057   0.3258   2.5954   0.4692   1.8427   0.4528   15.940   1.4718   13.386   1.6914 2.553995 2.242054 
1 1 1   32   13   15 f   26.433   0.6543   7.0432   0.3457   7.2584   0.4989   6.8444   0.4796   26.819   0.9300   26.046   0.9206 0.7737522 1.308613 
1 1 1   32   13   16 o   16.779   1.0670   2.8849   0.3578   2.9648   0.5173   2.8116   0.4955   16.997   1.5217   16.560   1.4961 0.4378586 2.133956 
1 1 1   32   13   17 o   18.867   0.9415   3.6378   0.3551   3.5737   0.5075   3.6992   0.4970   18.696   1.3573   19.037   1.3052 -0.3411694 1.883065 
1 1 1   32   13   18 o   17.869   1.0131   3.2628   0.3609   3.0950   0.4875   3.4664   0.5369   17.372   1.4030   18.366   1.4617 -0.9935474 2.026127 
1 1 1   32   13   19 f   4.9414   1.5866  -0.2432   0.3342  -0.3723   0.4328  -0.0527   0.5258   4.3089   2.0171   5.5738   2.4496 -1.264878 3.173176 
1 1 1   32   13   20 o   12.035   1.4587   1.5626   0.3417   1.6697   0.4733   1.4460   0.4937   12.608   1.8770   11.462   2.2333 1.146007 2.917331 
1 1 1   32   13   21 f   21.276   0.8394   4.6311   0.3551   4.7011   0.4795   4.5461   0.5284   21.480   1.1162   21.072   1.2539 0.4082355 1.678725 
1 1 1   32   13   22 f   14.404   0.9997   2.1675   0.2836   1.9582   0.4265   2.3334   0.3797   13.726   1.5535   15.082   1.2587 -1.355855 1.999426 
1 1 1   32   13   23 o   19.686   0.6162   3.9182   0.2422   3.7759   0.3312   4.0819   0.3551   19.307   0.8577   20.066   0.8849 -0.7589302 1.232348 
1 1 1   32   13   24 o   12.871   0.8648   1.7173   0.2205   1.9441   0.3077   1.4779   0.3160   13.782   1.1163   11.961   1.3211 1.820817 1.729562 
1 1 1   32   13   25 o   5.8259   1.4267   0.3305   0.2068   0.2115   0.2832   0.4667   0.3028   5.1133   1.9641   6.5386   2.0698 -1.425286 2.853333 
1 1 1   32   13   26 o   12.744   0.7917   1.6601   0.2010   1.4719   0.2741   1.8791   0.2957   11.959   1.1458   13.530   1.0927 -1.570786 1.583334 
1 1 1   32   13   27 o   10.975   0.8899   1.2612   0.1937   1.4038   0.2698   1.1093   0.2784   11.652   1.1575   10.297   1.3519 1.355594 1.779741 
1 1 1   32   13   28 o   7.0324   1.2950   0.5579   0.1845   0.4832   0.2525   0.6436   0.2703   6.5292   1.8496   7.5355   1.8130 -1.006311 2.589971 
1 1 1   32   13   29 o   14.749   0.6088   2.2277   0.1795   2.2690   0.2515   2.1849   0.2563   14.895   0.8442   14.604   0.8775 0.2916298 1.217666 
1 1 1   32   13   30 o   10.528   0.9085   1.1713   0.1882   1.1754   0.2933   1.1685   0.2453   10.491   1.3979   10.565   1.1609 -0.7392025E-01 1.817051 
1 1 1   32   13   31 o   15.086   0.5423   2.3301   0.1634   2.3786   0.2265   2.2775   0.2358   15.261   0.7422   14.912   0.7907 0.3488264 1.084527 
1 1 1   32   13   32 o   5.8198   1.2013   0.3924   0.1502   0.3222   0.2136   0.4610   0.2113   5.3319   1.7426   6.3078   1.6542 -0.9759641 2.402698 
1 1 1   32   13   33 o   5.9803   1.1943   0.4253   0.1528   0.5139   0.2080   0.3215   0.2252   6.6608   1.5827   5.2997   1.7890 1.361067 2.388619 
1 1 1   32   13   34 o   4.4502   1.1270   0.1865   0.1343   0.0660   0.1836   0.3251   0.1969   3.6262   1.5151   5.2742   1.6688 -1.647956 2.253943 
1 1 1   32   13   35 f   6.9169   0.9518   0.5537   0.1271   0.7000   0.1749   0.3900   0.1850   8.0947   1.0802   5.7392   1.5675 2.355562 1.903668 
1 1 1   32   13   36 o   11.590   0.5436   1.3879   0.1249   1.3493   0.1652   1.4394   0.1909   11.427   0.7227   11.753   0.8122 -0.3255835 1.087216 
1 1 1   32   13   37 o   3.4659   1.0085   0.0792   0.1124   0.0763   0.1551   0.0823   0.1632   3.4227   1.4080   3.5091   1.4441 -0.8646894E-01 2.016948 
1 1 1   32   13   38 o   8.4351   0.6138   0.7555   0.1035   0.7733   0.1449   0.7371   0.1478   8.5472   0.8478   8.3229   0.8877 0.2242479 1.227552 
1 1 1   32   13   39 o   4.8748   0.9487   0.2885   0.0962   0.3290   0.1363   0.2483   0.1357   5.2329   1.3051   4.5167   1.3773 0.7161679 1.897434 
1 1 1   32   13   40 o   4.2366   0.9350   0.2197   0.0898   0.1669   0.1270   0.2724   0.1270   3.7734   1.3388   4.6998   1.3056 -0.9263825 1.870019 
1 1 1   32   13   41 o   10.632   0.4039   1.1734   0.0858   1.1020   0.1180   1.2535   0.1249   10.289   0.5733   10.976   0.5691 -0.6877737 0.8078337 
1 1 1   32   13   42 o   3.4664   0.8964   0.1327   0.0818   0.1760   0.1206   0.0958   0.1113   3.8022   1.3087   3.1305   1.2252 0.6716383 1.792743 
1 1 1   32   13   43 o   9.9112   0.3691   0.9998   0.0726   0.8823   0.0958   1.1586   0.1113   9.2394   0.5182   10.583   0.5257 -1.343574 0.7381583 
1 1 1   32   13   44 o   3.1422   0.8146   0.1033   0.0681   0.0700   0.0955   0.1377   0.0972   2.8420   1.1284   3.4424   1.1753 -0.6003430 1.629298 
1 1 1   32   13   45 o   2.6873   0.7772   0.0515   0.0664   0.0624   0.0889   0.0378   0.0997   2.7341   1.0877   2.6406   1.1105 0.9347606E-01 1.554451 
1 1 1   32   13   46 o   1.9516   0.6413  -0.0593   0.0611  -0.0765   0.0854  -0.0414   0.0874   1.8575   0.8754   2.0458   0.9375 -0.1883408 1.282629 
1 1 1   32   13   47 o   2.4047   0.7221   0.0225   0.0606   0.0304   0.0850   0.0142   0.0865   2.4533   1.0283   2.3560   1.0142 0.9729266E-01 1.444299 
1 1 1   32   13   48 o   3.5546   0.7228   0.1466   0.0542   0.1297   0.0747   0.1655   0.0789   3.3481   1.0219   3.7611   1.0225 -0.4129734 1.445609 
1 1 1   32   13   49 o   3.5409   0.7065   0.1463   0.0530   0.1723   0.0734   0.1180   0.0765   3.8669   0.9537   3.2149   1.0427 0.6520507 1.413073 
1 1 1   32   13   50 o   1.7836   0.5865  -0.0634   0.0506  -0.0128   0.0782  -0.0999   0.0664   2.0852   0.9275   1.4821   0.7183 0.6031871 1.173091 
1 1 1   32   13   51 o   1.9642   0.5952   0.0064   0.0419   0.0127   0.0586  -0.0001   0.0598   2.0071   0.8481   1.9212   0.8354 0.8592844E-01 1.190490 
1 1 1   32   13   52 o   1.9325   0.5758   0.0120   0.0380   0.0142   0.0539   0.0097   0.0536   1.9545   0.8190   1.9104   0.8095 0.4408741E-01 1.151513 
1 1 1   32   14    0 o   3.2200   1.5779  -0.2899   0.4623  -0.2899   0.4623  -0.2899   0.4623   3.2200   2.2315   3.2200   2.2315 0.000000 0.000000 
1 1 1   32   14    1 o   20.345   0.8463   4.1951   0.3442   4.3163   0.4858   4.0727   0.4879   20.645   1.1766   20.045   1.2169 0.5998039 1.692676 
1 1 1   32   14    2 o   12.270   1.3333   1.5546   0.3272   1.5778   0.4676   1.5325   0.4578   12.358   1.8919   12.182   1.8792 0.1761189 2.666584 
1 1 1   32   14    3 o   14.359   1.1544   2.1141   0.3313   2.0491   0.4711   2.1777   0.4661   14.133   1.6665   14.585   1.5978 -0.4517050 2.308751 
1 1 1   32   14    4 o   39.947   0.5224   16.039   0.4174   16.308   0.5932   15.774   0.5874   40.280   0.7363   39.615   0.7413 0.6657944 1.044843 
1 1 1   32   14    5 o   7.0468   1.7320   0.4066   0.3297   0.0089   0.4668   0.8026   0.4658   5.4896   2.3592   8.6040   2.5365 -3.114369 3.464049 
1 1 1   32   14    6 o   17.627   0.9612   3.1638   0.3385   3.3603   0.4814   2.9718   0.4760   18.176   1.3242   17.077   1.3936 1.098427 1.922391 
1 1 1   32   14    7 o   10.415   1.6933   1.1983   0.3473   0.9840   0.4999   1.3982   0.4827   9.4471   2.5755   11.383   2.1990 -1.935593 3.386593 
1 1 1   32   14    8 o   17.802   0.9356   3.2275   0.3329   3.3395   0.4707   3.1153   0.4710   18.117   1.2991   17.486   1.3469 0.6301708 1.871251 
1 1 1   32   14    9 o   11.967   1.3839   1.5016   0.3225   1.3094   0.4400   1.7248   0.4740   11.033   2.0703   12.901   1.8370 -1.868039 2.767775 
1 1 1   32   14   10 o   27.942   0.6549   7.8455   0.3641   7.5350   0.4871   8.2390   0.5483   27.328   0.8911   28.556   0.9600 -1.227921 1.309850 
1 1 1   32   14   11 o   15.631   0.9923   2.4998   0.3096   2.2992   0.4335   2.7086   0.4423   14.979   1.4471   16.282   1.3582 -1.302277 1.984631 
1 1 1   32   14   12 o   8.6812   1.7029   0.8359   0.3057   0.8760   0.4137   0.7876   0.4539   8.9051   2.3054   8.4573   2.5068 0.4477940 3.405724 
1 1 1   32   14   13 o   27.294   0.6884   7.5096   0.3716   7.3400   0.4876   7.7445   0.5737   26.950   0.9047   27.637   1.0379 -0.6869755 1.376855 
1 1 1   32   14   14 o   16.064   1.0326   2.6538   0.3272   2.6497   0.4290   2.6595   0.5059   16.087   1.3335   16.042   1.5769 0.4485512E-01 2.065158 
1 1 1   32   14   15 o   17.954   0.8937   3.2915   0.3177   3.2675   0.4203   3.3234   0.4854   17.905   1.1736   18.004   1.3480 -0.9824753E-01 1.787309 
1 1 1   32   14   16 o   15.089   1.0779   2.4204   0.3147   2.7447   0.4163   1.9881   0.4806   16.377   1.2710   13.800   1.7414 2.576377 2.155888 
1 1 1   32   14   17 o   4.8927   1.5158  -0.0690   0.2841  -0.1884   0.3795   0.0833   0.4285   4.3608   1.9834   5.4245   2.2929 -1.063677 3.031682 
1 1 1   32   14   18 o   26.726   0.5433   7.2078   0.2897   7.1683   0.3953   7.2536   0.4258   26.656   0.7414   26.796   0.7945 -0.1406918 1.086684 
1 1 1   32   14   19 o   6.6696   1.5972   0.4633   0.2571   0.5658   0.3559   0.3514   0.3718   7.1811   2.2389   6.1581   2.2786 1.022928 3.194476 
1 1 1   32   14   20 o   10.890   1.1481   1.2688   0.2397   1.0160   0.3387   1.5224   0.3393   9.6567   1.8205   12.123   1.3993 -2.465812 2.296171 
1 1 1   32   14   21 o   5.0307   1.4437   0.1470   0.2269   0.1246   0.3231   0.1687   0.3187   4.9526   2.0341   5.1087   2.0492 -0.1561251 2.887344 
1 1 1   32   14   22 o   6.5571   1.5260   0.4650   0.2321   0.4294   0.3316   0.4992   0.3250   6.3750   2.1708   6.7391   2.1454 -0.3641315 3.052041 
1 1 1   32   14   23 o   5.7082   1.4402   0.2982   0.2218   0.0829   0.3216   0.4934   0.3062   4.7522   1.9964   6.6641   2.0765 -1.911851 2.880499 
1 1 1   32   14   24 o   25.720   0.4811   6.6911   0.2474   6.7729   0.3542   6.6131   0.3458   25.872   0.6846   25.568   0.6762 0.3033237 0.9621989 
1 1 1   32   14   25 o   5.1100   1.3798   0.2284   0.1957   0.2693   0.2911   0.1948   0.2643   5.3509   2.0090   4.8691   1.8918 0.4818397 2.759541 
1 1 1   32   14   26 o   6.7588   1.2697   0.5140   0.1772   0.3873   0.2426   0.6592   0.2596   5.8819   1.8512   7.6358   1.7384 -1.753835 2.539480 
1 1 1   32   14   27 o   20.371   0.4559   4.2133   0.1853   4.2978   0.2551   4.1188   0.2696   20.598   0.6193   20.143   0.6692 0.4551506 0.9117635 
1 1 1   32   14   28 o   11.798   0.7000   1.4517   0.1640   1.5780   0.2265   1.3124   0.2378   12.371   0.9154   11.225   1.0594 1.146559 1.400061 
1 1 1   32   14   29 o   5.9226   1.2771   0.4140   0.1714   0.2749   0.2631   0.5166   0.2260   5.1643   1.9157   6.6809   1.6894 -1.516548 2.554212 
1 1 1   32   14   30 o   11.443   0.6545   1.3575   0.1496   1.2987   0.2054   1.4240   0.2183   11.183   0.9183   11.703   0.9329 -0.5201721 1.309041 
1 1 1   32   14   31 o   3.7840   1.1162   0.0719   0.1410   0.0411   0.1955   0.1053   0.2035   3.6038   1.5371   3.9643   1.6191 -0.3605473 2.232466 
1 1 1   32   14   32 o   4.6472   1.1929   0.2295   0.1431   0.2001   0.1945   0.2644   0.2114   4.4260   1.6459   4.8684   1.7270 -0.4423952 2.385712 
1 1 1   32   14   33 o   4.3257   1.0750   0.1738   0.1262   0.0290   0.1746   0.3323   0.1826   3.3555   1.4425   5.2959   1.5944 -1.940459 2.150089 
1 1 1   32   14   34 o   7.4271   0.8531   0.6180   0.1212   0.7279   0.1687   0.5007   0.1742   8.2573   1.0217   6.5968   1.3663 1.660441 1.706107 
1 1 1   32   14   35 f   3.1871   0.9708   0.0237   0.1136   0.0655   0.1534  -0.0271   0.1690   3.3469   1.3909   3.0273   1.3546 0.3196585 1.941528 
1 1 1   32   14   36 o   5.5284   0.9528   0.3616   0.1051   0.3012   0.1452   0.4281   0.1523   5.0068   1.3972   6.0500   1.2958 -1.043190 1.905610 
1 1 1   32   14   37 o   4.6849   0.9859   0.2649   0.0992   0.2236   0.1329   0.3168   0.1490   4.3057   1.3718   5.0641   1.4164 -0.7584796 1.971844 
1 1 1   32   14   38 o   5.7973   0.8036   0.3937   0.0908   0.4752   0.1275   0.3099   0.1292   6.5581   0.9719   5.0365   1.2800 1.521642 1.607184 
1 1 1   32   14   39 o   3.8455   0.9320   0.1805   0.0868   0.1622   0.1216   0.1996   0.1238   3.6866   1.3097   4.0044   1.3263 -0.3178427 1.863997 
1 1 1   32   14   40 o   3.1499   0.8766   0.0947   0.0817   0.1173   0.1150   0.0717   0.1160   3.3112   1.2574   2.9887   1.2218 0.3224921 1.753200 
1 1 1   32   14   41 o   4.8075   0.8194   0.2795   0.0777   0.2670   0.1167   0.2894   0.1040   4.6560   1.2337   4.9591   1.0788 -0.3030753 1.638840 
1 1 1   32   14   42 o   2.6606   0.7800   0.0380   0.0699  -0.0064   0.0993   0.0818   0.0986   2.3684   1.0502   2.9528   1.1536 -0.5843670 1.559973 
1 1 1   32   14   43 f   6.6451   0.4793   0.4681   0.0635   0.4409   0.0914   0.4935   0.0883   6.4408   0.7093   6.8494   0.6447 -0.4086313 0.9585183 
1 1 1   32   14   44 o   2.2557   0.7077  -0.0228   0.0669   0.0356   0.0899  -0.0955   0.1004   2.5372   1.0600   1.9742   0.9379 0.5629741 1.415349 
1 1 1   32   14   45 o   3.0870   0.7721   0.1045   0.0596   0.1116   0.0807   0.0959   0.0884   3.1515   1.0712   3.0224   1.1123 0.1290274 1.544285 
1 1 1   32   14   46 o   2.4495   0.7056   0.0389   0.0549   0.0568   0.0758   0.0191   0.0797   2.5836   1.0112   2.3154   0.9843 0.2681847 1.411147 
1 1 1   32   14   47 o   3.8478   0.6093   0.1685   0.0491   0.2536   0.0695   0.0838   0.0693   4.8840   0.7110   2.8115   0.9897 2.072544 1.218641 
1 1 1   32   14   48 o   2.6584   0.6879   0.0680   0.0484   0.0452   0.0669   0.0930   0.0701   2.3985   0.9470   2.9183   0.9981 -0.5198026 1.375830 
1 1 1   32   14   49 o   2.1646   0.6352   0.0230   0.0451   0.0210   0.0625   0.0252   0.0652   2.1297   0.8865   2.1995   0.9099 -0.6978631E-01 1.270381 
1 1 1   32   14   50 o   1.9815   0.5814   0.0058   0.0412   0.0480   0.0551  -0.0475   0.0619   2.3167   0.8731   1.6463   0.7679 0.6704149 1.162748 
1 1 1   32   14   51 f   2.2291   0.6155   0.0387   0.0399   0.0469   0.0559   0.0303   0.0569   2.3113   0.8771   2.1468   0.8638 0.1644752 1.231060 
1 1 1   32   15    0 o   19.647   0.8252   3.9339   0.4552   3.9339   0.4552   3.9339   0.4552   19.647   1.1670   19.647   1.1670 0.000000 0.000000 
1 1 1   32   15    1 o   19.185   0.8343   3.7535   0.3195   3.9286   0.4451   3.5675   0.4588   19.661   1.1319   18.710   1.2260 0.9514122 1.668650 
1 1 1   32   15    2 f   25.168   0.6687   6.4210   0.3357   6.1740   0.4873   6.6440   0.4631   24.694   0.9867   25.643   0.9029 -0.9484291 1.337463 
1 1 1   32   15    3 o   9.3588   1.5952   0.9591   0.2992   1.2435   0.4364   0.7068   0.4110   10.686   2.1171   8.0312   2.3867 2.655246 3.190316 
1 1 1   32   15    4 f   4.6160   1.4769  -0.1799   0.2915  -0.1779   0.4219  -0.1816   0.4032   4.6801   2.1151   4.5518   2.0618 0.1283193 2.953794 
1 1 1   32   15    5 o   13.799   1.1204   1.9503   0.3072   2.2878   0.4563   1.6705   0.4155   14.896   1.5318   12.702   1.6355 2.194243 2.240794 
1 1 1   32   15    6 o   17.407   0.9093   3.1212   0.3135   3.3283   0.4248   2.8734   0.4646   18.077   1.1750   16.736   1.3880 1.340794 1.818562 
1 1 1   32   15    7 o   7.2866   1.7338   0.5536   0.2986   0.5275   0.4087   0.5834   0.4373   7.1304   2.4101   7.4427   2.4931 -0.3122745 3.467569 
1 1 1   32   15    8 o   21.962   0.7300   4.8842   0.3198   4.7608   0.4340   5.0307   0.4728   21.669   1.0015   22.255   1.0623 -0.5865669 1.459992 
1 1 1   32   15    9 o   6.6220   1.7199   0.3896   0.2983   0.2847   0.3917   0.5344   0.4602   5.9890   2.3078   7.2549   2.5506 -1.265900 3.439729 
1 1 1   32   15   10 o   14.414   1.1087   2.1403   0.3142   2.0897   0.4066   2.2153   0.4950   14.247   1.4269   14.582   1.6973 -0.3349771 2.217416 
1 1 1   32   15   11 o   31.847   0.6247   10.251   0.3871   10.219   0.4932   10.303   0.6247   31.824   0.7748   31.870   0.9801 -0.4527473E-01 1.249368 
1 1 1   32   15   12 o   16.800   0.9435   2.9390   0.3100   3.1205   0.4067   2.6873   0.4790   17.482   1.1633   16.119   1.4858 1.363277 1.887027 
1 1 1   32   15   13 o   7.3886   1.6132   0.5992   0.2612   0.6051   0.3507   0.5917   0.3915   7.4110   2.2049   7.3662   2.3555 0.4481220E-01 3.226452 
1 1 1   32   15   14 o   24.870   0.5610   6.2630   0.2781   6.4114   0.3807   6.0933   0.4072   25.198   0.7554   24.541   0.8297 0.6574268 1.122027 
1 1 1   32   15   15 o   25.805   0.5404   6.7519   0.2773   6.9757   0.3762   6.4856   0.4103   26.291   0.7154   25.319   0.8102 0.9729462 1.080830 
1 1 1   32   15   16 o   9.0128   1.3402   0.8951   0.2330   0.9041   0.3151   0.8843   0.3461   9.1031   1.7949   8.9226   1.9907 0.1804476 2.680439 
1 1 1   32   15   17 o   14.381   0.7855   2.1135   0.2257   1.9888   0.3114   2.2516   0.3275   13.933   1.1174   14.829   1.1043 -0.8962345 1.571002 
1 1 1   32   15   18 o   4.4310   1.3282   0.0279   0.2085   0.1387   0.2934  -0.0852   0.2964   4.8322   1.9546   4.0298   1.7988 0.8024049 2.656370 
1 1 1   32   15   19 o   4.5233   1.3352   0.0708   0.2040   0.1575   0.2791  -0.0286   0.2989   4.8256   1.9247   4.2211   1.8511 0.6045122 2.670376 
1 1 1   32   15   20 o   12.902   0.7911   1.7014   0.2032   1.5004   0.2748   1.9439   0.3018   12.061   1.1392   13.743   1.0981 -1.682025 1.582288 
1 1 1   32   15   21 o   17.961   0.5684   3.2797   0.2041   3.1683   0.2843   3.3983   0.2932   17.646   0.8057   18.277   0.8021 -0.6307621 1.136867 
1 1 1   32   15   22 o   10.633   0.9313   1.1884   0.1980   1.2328   0.2815   1.1450   0.2784   10.836   1.2990   10.430   1.3348 0.4065762 1.862517 
1 1 1   32   15   23 o   6.0932   1.3512   0.4181   0.1854   0.4955   0.2619   0.3403   0.2624   6.5696   1.8909   5.6167   1.9307 0.9528098 2.702403 
1 1 1   32   15   24 o   5.1677   1.3335   0.2657   0.1812   0.2046   0.2566   0.3264   0.2558   4.8358   1.8670   5.4996   1.9046 -0.6637788 2.667087 
1 1 1   32   15   25 o   9.5449   0.9687   0.9762   0.1843   0.8882   0.2606   1.0641   0.2606   9.0842   1.4345   10.006   1.3020 -0.9215059 1.937320 
1 1 1   32   15   26 o   3.5385   1.1339  -0.0928   0.1745  -0.0353   0.2495  -0.1479   0.2442   3.7347   1.6593   3.3423   1.5458 0.3924158 2.267779 
1 1 1   32   15   27 o   4.4258   1.2435   0.1575   0.1657   0.2000   0.2331   0.1141   0.2355   4.6314   1.7812   4.2201   1.7356 0.4112916 2.486940 
1 1 1   32   15   28 o   6.6756   1.1052   0.5158   0.1453   0.5584   0.2052   0.4730   0.2056   6.9836   1.5120   6.3676   1.6123 0.6159616 2.210312 
1 1 1   32   15   29 o   7.8687   0.9149   0.6917   0.1376   0.8257   0.1919   0.5498   0.1975   8.8138   1.0885   6.9236   1.4708 1.890139 1.829787 
1 1 1   32   15   30 o   5.3447   1.1256   0.3355   0.1295   0.2995   0.1789   0.3752   0.1876   5.0642   1.5892   5.6253   1.5945 -0.5611014 2.251207 
1 1 1   32   15   31 o   5.3802   1.0921   0.3412   0.1235   0.3100   0.1684   0.3776   0.1816   5.1304   1.5285   5.6299   1.5603 -0.4995465 2.184185 
1 1 1   32   15   32 o   3.4634   1.0215   0.0647   0.1183   0.0332   0.1648   0.0981   0.1700   3.2766   1.4048   3.6502   1.4834 -0.3735425 2.043010 
1 1 1   32   15   33 o   6.0067   0.9464   0.4210   0.1108   0.4129   0.1553   0.4295   0.1580   5.9463   1.3384   6.0671   1.3384 -0.1208453 1.892778 
1 1 1   32   15   34 o   3.3956   0.9847   0.0842   0.1071   0.0660   0.1522   0.1021   0.1508   3.2957   1.3785   3.4954   1.4066 -0.1996915 1.969421 
1 1 1   32   15   35 o   3.7549   0.9375   0.1215   0.0995  -0.0161   0.1348   0.2864   0.1476   2.7103   1.2113   4.7996   1.4311 -2.089237 1.874916 
1 1 1   32   15   36 o   6.0530   0.7837   0.4238   0.0923   0.4763   0.1300   0.3703   0.1312   6.5454   0.9927   5.5607   1.2129 0.9847331 1.567357 
1 1 1   32   15   37 o   3.3731   0.9247   0.1192   0.0888   0.1077   0.1198   0.1333   0.1325   3.2583   1.2718   3.4879   1.3426 -0.2295747 1.849335 
1 1 1   32   15   38 o   4.4996   0.8691   0.2491   0.0805   0.2346   0.1127   0.2642   0.1150   4.3606   1.2357   4.6386   1.2224 -0.2780232 1.738199 
1 1 1   32   15   39 o   2.8531   0.8286   0.0587   0.0764   0.0338   0.1085   0.0831   0.1075   2.6902   1.1462   3.0161   1.1969 -0.3259587 1.657247 
1 1 1   32   15   40 o   5.1833   0.7234   0.3024   0.0733   0.3884   0.1109   0.2357   0.0977   5.9166   0.9373   4.4500   1.1021 1.466584 1.446824 
1 1 1   32   15   41 o   2.1498   0.6923  -0.0448   0.0671  -0.0993   0.0959   0.0076   0.0941   1.9049   0.9092   2.3946   1.0443 -0.4897294 1.384628 
1 1 1   32   15   42 o   2.7767   0.7795   0.0635   0.0653   0.0873   0.0920   0.0392   0.0929   2.9625   1.1247   2.5910   1.0798 0.3715112 1.559084 
1 1 1   32   15   43 o   5.3108   0.6168   0.3152   0.0623   0.3296   0.0812   0.2946   0.0971   5.5592   0.7303   5.0624   0.9942 0.4967380 1.233574 
1 1 1   32   15   44 f   2.8507   0.6752   0.0629   0.0566   0.1664   0.0781  -0.0518   0.0822   3.7752   1.0128   1.9262   0.8931 1.848993 1.350358 
1 1 1   32   15   45 f   2.5964   0.7170   0.0530   0.0563   0.0890   0.0760   0.0094   0.0837   2.8993   1.0350   2.2935   0.9924 0.6058471 1.433951 
1 1 1   32   15   46 o   2.1551   0.6475   0.0133   0.0490   0.0281   0.0681  -0.0025   0.0705   2.2578   0.9318   2.0525   0.8995 0.2052996 1.295084 
1 1 1   32   15   47 f   2.0335   0.6164   0.0078   0.0449   0.0089   0.0641   0.0068   0.0629   2.0503   0.8774   2.0166   0.8661 0.3379965E-01 1.232889 
1 1 1   32   15   48 o   3.7794   0.5173   0.1579   0.0379   0.1891   0.0522   0.1233   0.0551   4.2496   0.6147   3.3092   0.8321 0.9404392 1.034581 
1 1 1   32   15   49 o   1.8644   0.5753  -0.0035   0.0408   0.0093   0.0564  -0.0175   0.0591   1.9466   0.8277   1.7823   0.7991 0.1643467 1.150503 
1 1 1   32   16    0 o   4.0910   1.7802   0.1741   0.3909   0.1741   0.3909   0.1741   0.3909   4.0910   2.5175   4.0910   2.5175 0.000000 0.000000 
1 1 1   32   16    1 o   8.9233   1.5945   0.8810   0.2937   0.5764   0.4035   1.2241   0.4282   7.3076   2.3949   10.539   2.1058 -3.231442 3.189000 
1 1 1   32   16    2 o   14.636   1.0482   2.2151   0.3065   2.2944   0.4457   2.1440   0.4223   14.879   1.4978   14.393   1.4668 0.4857159 2.096413 
1 1 1   32   16    3 o   14.720   1.0275   2.2460   0.2998   2.2772   0.4002   2.2063   0.4526   14.872   1.3455   14.569   1.5533 0.3028393 2.055083 
1 1 1   32   16    4 o   14.485   1.0372   2.1715   0.2983   2.1608   0.3985   2.1852   0.4499   14.475   1.3764   14.496   1.5519 -0.2149105E-01 2.074314 
1 1 1   32   16    5 o   22.793   0.7223   5.2826   0.3284   5.2353   0.4481   5.3375   0.4828   22.696   0.9871   22.890   1.0546 -0.1942024 1.444516 
1 1 1   32   16    6 o   19.782   0.7444   3.9881   0.2931   3.9919   0.3962   3.9836   0.4357   19.810   1.0000   19.754   1.1029 0.5668640E-01 1.488743 
1 1 1   32   16    7 o   10.642   1.3094   1.2035   0.2719   1.0875   0.3633   1.3512   0.4101   9.9826   1.8886   11.302   1.8141 -1.319421 2.618724 
1 1 1   32   16    8 o   6.0130   1.6021   0.3217   0.2632   0.3667   0.3569   0.2680   0.3898   6.1696   2.2383   5.8564   2.2927 0.3131709 3.204144 
1 1 1   32   16    9 o   19.804   0.7547   4.1328   0.2887   4.7708   0.3837   3.3003   0.4383   21.686   0.8847   17.921   1.2229 3.764950 1.509373 
1 1 1   32   16   10 o   16.318   0.8217   2.7205   0.2668   2.6343   0.3571   2.8293   0.4013   16.043   1.1128   16.592   1.2093 -0.5489559 1.643389 
1 1 1   32   16   11 o   23.163   0.5848   5.4452   0.2695   5.5286   0.3651   5.3453   0.3996   23.374   0.7810   22.951   0.8706 0.4234676 1.169549 
1 1 1   32   16   12 o   5.3567   1.4318   0.1841   0.2353   0.4505   0.3165  -0.1452   0.3518   6.4686   2.1208   4.2448   1.9242 2.223790 2.863671 
1 1 1   32   16   13 o   6.4844   1.4705   0.4531   0.2254   0.6095   0.3078   0.2724   0.3309   7.3688   2.0265   5.5999   2.1313 1.768946 2.940908 
1 1 1   32   16   14 o   16.845   0.6543   2.9030   0.2195   3.0815   0.3033   2.7069   0.3180   17.409   0.8712   16.282   0.9765 1.126949 1.308645 
1 1 1   32   16   15 o   20.039   0.5510   4.0712   0.2204   4.0406   0.3021   4.1061   0.3224   19.967   0.7564   20.112   0.8014 -0.1448212 1.102017 
1 1 1   32   16   16 o   14.524   0.6999   2.1576   0.2031   2.0315   0.2801   2.2973   0.2948   14.076   0.9950   14.972   0.9846 -0.8964424 1.399799 
1 1 1   32   16   17 o   5.7664   1.3728   0.3581   0.1875   0.3725   0.2587   0.3422   0.2722   5.8431   1.9174   5.6897   1.9652 0.1534090 2.745611 
1 1 1   32   16   18 o   4.8451   1.3274   0.1866   0.1857   0.1077   0.2575   0.2720   0.2679   4.4190   1.8157   5.2713   1.9368 -0.8522239 2.654747 
1 1 1   32   16   19 o   17.534   0.5411   3.1462   0.1888   3.3776   0.2613   2.8936   0.2730   18.231   0.7167   16.836   0.8108 1.394476 1.082115 
1 1 1   32   16   20 o   8.2967   1.0680   0.7570   0.1722   0.8324   0.2377   0.6737   0.2497   8.8606   1.3414   7.7328   1.6622 1.127838 2.135932 
1 1 1   32   16   21 o   3.1959   1.0547  -0.1764   0.1652  -0.1632   0.2248  -0.1919   0.2435   3.1586   1.4694   3.2332   1.5134 -0.7455969E-01 2.109389 
1 1 1   32   16   22 o   4.2173   1.2056   0.0985   0.1619  -0.0087   0.2231   0.2175   0.2352   3.6520   1.6004   4.7825   1.8035 -1.130509 2.411233 
1 1 1   32   16   23 o   11.029   0.7124   1.2723   0.1566   1.3485   0.2174   1.1902   0.2257   11.396   0.9538   10.661   1.0585 0.7349224 1.424779 
1 1 1   32   16   24 o   5.7762   1.2478   0.3905   0.1574   0.3957   0.2218   0.3852   0.2235   5.8130   1.7583   5.7393   1.7710 0.7361603E-01 2.495593 
1 1 1   32   16   25 o   6.5534   1.1324   0.5006   0.1486   0.4014   0.2084   0.6033   0.2120   5.8404   1.6887   7.2664   1.5092 -1.426022 2.264826 
1 1 1   32   16   26 o   6.0938   1.1304   0.4339   0.1459   0.2719   0.2031   0.6067   0.2097   4.9161   1.6975   7.2715   1.4932 -2.355443 2.260817 
1 1 1   32   16   27 o   9.5089   0.7335   0.9594   0.1394   0.9199   0.1956   1.0004   0.1988   9.3020   1.0512   9.7158   1.0232 -0.4137373 1.466966 
1 1 1   32   16   28 o   8.2847   0.8304   0.7433   0.1375   0.7739   0.1987   0.7152   0.1905   8.4473   1.1763   8.1222   1.1725 0.3250303 1.660800 
1 1 1   32   16   29 o   4.0346   1.0301   0.0840   0.1315   0.3485   0.1880  -0.1693   0.1840   5.3732   1.6177   2.6959   1.2756 2.677279 2.060164 
1 1 1   32   16   30 o   3.2783   1.0053   0.0022   0.1265   0.1012   0.1784  -0.0977   0.1793   3.6990   1.5142   2.8577   1.3228 0.8412616 2.010609 
1 1 1   32   16   31 f   2.9680   0.9288  -0.0124   0.1095  -0.0527   0.1498   0.0338   0.1603   2.7331   1.2439   3.2028   1.3796 -0.4697001 1.857553 
1 1 1   32   16   32 o   10.267   0.5350   1.1120   0.1093   1.0779   0.1613   1.1409   0.1486   10.092   0.7993   10.442   0.7114 -0.3504658 1.070042 
1 1 1   32   16   33 o   3.3488   0.9337   0.0929   0.0959   0.0205   0.1343   0.1681   0.1370   2.8718   1.2503   3.8259   1.3870 -0.9541404 1.867307 
1 1 1   32   16   34 o   4.8313   0.9221   0.2908   0.0913   0.2728   0.1295   0.3087   0.1288   4.6643   1.3253   4.9982   1.2824 -0.3339353 1.844185 
1 1 1   32   16   35 o   2.7187   0.8436   0.0051   0.0900   0.0597   0.1282  -0.0480   0.1264   2.9922   1.2588   2.4452   1.1234 0.5469520 1.687222 
1 1 1   32   16   36 o   2.8005   0.8233   0.0260   0.0818  -0.0638   0.1142   0.1205   0.1171   2.2573   1.0490   3.3438   1.2692 -1.086543 1.646589 
1 1 1   32   16   37 o   6.8630   0.5484   0.5065   0.0751   0.5425   0.1068   0.4713   0.1057   7.1197   0.7499   6.6064   0.8003 0.5133138 1.096724 
1 1 1   32   16   38 o   6.8646   0.5319   0.5100   0.0719   0.5858   0.0998   0.4281   0.1038   7.4481   0.6701   6.2811   0.8262 1.167033 1.063750 
1 1 1   32   16   39 o   3.1902   0.8267   0.1060   0.0717   0.0544   0.1038   0.1532   0.0992   2.7873   1.1504   3.5931   1.1875 -0.8058226 1.653329 
1 1 1   32   16   40 o   2.9262   0.7860   0.0807   0.0651   0.0444   0.0922   0.1168   0.0918   2.6225   1.0834   3.2298   1.1389 -0.6072640 1.571927 
1 1 1   32   16   41 o   4.2296   0.7192   0.2090   0.0601   0.2194   0.0839   0.1980   0.0863   4.3567   0.9855   4.1026   1.0476 0.2541347 1.438307 
1 1 1   32   16   42 o   2.7470   0.7372   0.0388   0.0629  -0.0469   0.0845   0.1451   0.0942   1.9814   0.9138   3.5126   1.1572 -1.531183 1.474477 
1 1 1   32   16   43 o   2.0773   0.6515  -0.0103   0.0540  -0.0066   0.0747  -0.0143   0.0780   2.0808   0.9183   2.0738   0.9244 0.6922245E-02 1.303017 
1 1 1   32   16   44 f   2.7287   0.6909   0.0747   0.0487   0.0494   0.0683   0.1008   0.0696   2.4504   0.9595   3.0070   0.9943 -0.5566244 1.381773 
1 1 1   32   16   45 o   2.8170   0.6900   0.0785   0.0488   0.0428   0.0654   0.1232   0.0733   2.3612   0.9348   3.2728   1.0150 -0.9116518 1.379936 
1 1 1   32   16   46 f   2.4091   0.6500   0.0511   0.0436   0.0509   0.0614   0.0514   0.0620   2.4041   0.9173   2.4140   0.9213 -0.9926558E-02 1.300047 
1 1 1   32   16   47 o   2.7486   0.6344   0.0826   0.0401   0.0870   0.0557   0.0778   0.0578   2.8047   0.8877   2.6925   0.9066 0.1122742 1.268802 
1 1 1   32   16   48 o   1.9196   0.5867   0.0020   0.0413   0.0098   0.0590  -0.0054   0.0578   1.9885   0.8462   1.8507   0.8129 0.1377068 1.173418 
1 1 1   32   17    0 o   15.490   0.7984   2.4687   0.3461   2.4687   0.3461   2.4687   0.3461   15.490   1.1291   15.490   1.1291 0.000000 0.000000 
1 1 1   32   17    1 o   10.917   1.0892   1.2427   0.2370   1.3913   0.3513   1.1186   0.3210   11.517   1.5252   10.318   1.5554 1.199744 2.178479 
1 1 1   32   17    2 o   23.210   0.5451   5.4608   0.2527   5.2412   0.3607   5.6726   0.3543   22.743   0.7930   23.678   0.7481 -0.9345818 1.090142 
1 1 1   32   17    3 f   17.255   0.7026   3.0328   0.2419   3.1421   0.3568   2.9399   0.3291   17.534   1.0175   16.977   0.9692 0.5566425 1.405192 
1 1 1   32   17    4 o   14.359   0.9513   2.1390   0.2717   1.8498   0.3759   2.4552   0.3930   13.317   1.4114   15.401   1.2759 -2.083422 1.902663 
1 1 1   32   17    5 o   15.950   0.8405   2.6176   0.2678   2.5095   0.3681   2.7391   0.3903   15.604   1.1796   16.295   1.1977 -0.6908274 1.680985 
1 1 1   32   17    6 o   12.124   1.0414   1.5443   0.2518   1.5830   0.3463   1.5010   0.3668   12.310   1.4066   11.938   1.5362 0.3722963 2.082896 
1 1 1   32   17    7 o   14.056   0.8944   2.0330   0.2503   1.8796   0.3351   2.2265   0.3765   13.470   1.2439   14.643   1.2856 -1.172866 1.788868 
1 1 1   32   17    8 o   19.263   0.6443   3.7706   0.2474   3.6180   0.3340   3.9560   0.3682   18.844   0.8863   19.683   0.9354 -0.8395863 1.288625 
1 1 1   32   17    9 o   33.055   0.4947   10.982   0.3219   10.630   0.4168   11.502   0.5068   32.435   0.6424   33.675   0.7524 -1.239620 0.9894003 
1 1 1   32   17   10 o   21.510   0.5723   4.7061   0.2450   4.6974   0.3303   4.7167   0.3652   21.507   0.7679   21.514   0.8486 -0.7671356E-02 1.144508 
1 1 1   32   17   11 o   8.9827   1.2068   0.8953   0.2086   0.9128   0.2890   0.8763   0.3015   9.1027   1.6482   8.8627   1.7633 0.2399960 2.413674 
1 1 1   32   17   12 o   14.289   0.7836   2.1726   0.2171   2.4853   0.2895   1.7708   0.3282   15.570   0.9298   13.009   1.2615 2.561007 1.567165 
1 1 1   32   17   13 o   10.781   0.9098   1.2209   0.1959   1.2191   0.2706   1.2229   0.2841   10.785   1.2545   10.776   1.3181 0.9028435E-02 1.819637 
1 1 1   32   17   14 o   16.506   0.6120   2.7921   0.2017   2.8482   0.2794   2.7311   0.2915   16.691   0.8370   16.320   0.8929 0.3712406 1.223917 
1 1 1   32   17   15 o   8.4482   1.1274   0.7895   0.1853   0.8322   0.2517   0.7388   0.2740   8.8299   1.4251   8.0665   1.7474 0.7633867 2.254818 
1 1 1   32   17   16 o   7.1531   1.2505   0.5911   0.1784   0.6502   0.2448   0.5243   0.2606   7.5830   1.6600   6.7232   1.8706 0.8598042 2.500905 
1 1 1   32   17   17 o   4.1838   1.2385   0.0793   0.1734   0.0573   0.2348   0.1056   0.2571   4.0111   1.6964   4.3565   1.8048 -0.3453875 2.476942 
1 1 1   32   17   18 o   7.0788   1.2120   0.5659   0.1720   0.4102   0.2305   0.7616   0.2584   5.9594   1.7908   8.1982   1.6337 -2.238811 2.424030 
1 1 1   32   17   19 o   8.2526   1.0339   0.7583   0.1644   0.8024   0.2197   0.7022   0.2477   8.6686   1.2671   7.8366   1.6341 0.8319526 2.067843 
1 1 1   32   17   20 o   13.503   0.6016   1.8642   0.1616   1.7090   0.2151   2.0653   0.2448   12.872   0.8354   14.134   0.8660 -1.262435 1.203242 
1 1 1   32   17   21 o   5.2614   1.2309   0.3181   0.1516   0.3501   0.2038   0.2786   0.2269   5.4861   1.6910   5.0366   1.7890 0.4495764 2.461714 
1 1 1   32   17   22 o   9.1238   0.8307   0.8986   0.1500   0.9874   0.2063   0.7990   0.2186   9.6585   1.0682   8.5891   1.2724 1.069366 1.661343 
1 1 1   32   17   23 o   9.1359   0.7926   0.8920   0.1443   0.8917   0.1959   0.8923   0.2132   9.1609   1.0692   9.1110   1.1703 0.4989815E-01 1.585133 
1 1 1   32   17   24 o   4.5654   1.1244   0.2170   0.1368   0.3467   0.1867   0.0663   0.2011   5.4101   1.6085   3.7208   1.5717 1.689301 2.248855 
1 1 1   32   17   25 o   6.5373   1.0291   0.4904   0.1322   0.3591   0.1779   0.6524   0.1977   5.4966   1.5511   7.5779   1.3530 -2.081279 2.058275 
1 1 1   32   17   26 f   4.5576   1.1188   0.2321   0.1248   0.1927   0.1679   0.2808   0.1864   4.2367   1.5354   4.8785   1.6277 -0.6418228 2.237595 
1 1 1   32   17   27 o   9.7942   0.7116   1.0182   0.1387   1.1443   0.2088   0.9188   0.1855   10.328   1.0110   9.2603   1.0017 1.067822 1.423201 
1 1 1   32   17   28 o   3.3060   1.0090   0.0358   0.1219   0.0555   0.1711   0.0155   0.1738   3.3888   1.4413   3.2233   1.4125 0.1654596 2.017998 
1 1 1   32   17   29 o   5.0594   1.0402   0.3126   0.1141   0.2327   0.1574   0.4012   0.1657   4.3980   1.4955   5.7209   1.4462 -1.322867 2.080405 
1 1 1   32   17   30 o   4.5281   1.0050   0.2575   0.1081   0.3407   0.1433   0.1478   0.1647   5.2768   1.3519   3.7794   1.4874 1.497448 2.009969 
1 1 1   32   17   31 o   3.3354   0.9919   0.0741   0.1133   0.1360   0.1667   0.0209   0.1544   3.6652   1.4772   3.0056   1.3242 0.6595981 1.983854 
1 1 1   32   17   32 o   3.3903   0.9738   0.1099   0.1034   0.1192   0.1460   0.1007   0.1464   3.4449   1.3847   3.3358   1.3695 0.1090877 1.947533 
1 1 1   32   17   33 o   3.2105   0.9272   0.0864   0.0945   0.1277   0.1398   0.0517   0.1282   3.4756   1.3698   2.9454   1.2499 0.5302136 1.854324 
1 1 1   32   17   34 o   3.6351   0.9144   0.1563   0.0837   0.1545   0.1150   0.1582   0.1222   3.6145   1.2745   3.6558   1.3115 -0.4134202E-01 1.828709 
1 1 1   32   17   35 o   2.6666   0.8008   0.0184   0.0786  -0.0586   0.1141   0.0878   0.1083   2.2773   1.0545   3.0559   1.2053 -0.7785866 1.601516 
1 1 1   32   17   36 o   2.8857   0.8205   0.0659   0.0737   0.0328   0.1037   0.0998   0.1048   2.6418   1.1227   3.1295   1.1969 -0.4876838 1.641013 
1 1 1   32   17   37 o   2.5594   0.7785   0.0215   0.0721   0.0338   0.1027   0.0096   0.1011   2.6404   1.1197   2.4785   1.0819 0.1619098 1.556963 
1 1 1   32   17   38 o   2.8435   0.7975   0.0653   0.0690   0.0273   0.0971   0.1042   0.0982   2.5477   1.0848   3.1392   1.1692 -0.5915253 1.594923 
1 1 1   32   17   39 o   3.3917   0.7813   0.1329   0.0615   0.1574   0.0872   0.1087   0.0868   3.6463   1.1028   3.1372   1.1072 0.5090842 1.562667 
1 1 1   32   17   40 o   5.5791   0.5058   0.3322   0.0559   0.3880   0.0797   0.2783   0.0784   6.0680   0.6564   5.0902   0.7698 0.9778476 1.011671 
1 1 1   32   17   41 o   3.1819   0.7730   0.1137   0.0592   0.1165   0.0778   0.1100   0.0913   3.1987   1.0514   3.1650   1.1335 0.3367043E-01 1.546007 
1 1 1   32   17   42 o   3.6760   0.7019   0.1534   0.0536   0.2035   0.0803   0.1130   0.0721   4.1987   0.9739   3.1532   1.0110 1.045548 1.403757 
1 1 1   32   17   43 o   1.9485   0.6089  -0.0215   0.0488  -0.0661   0.0687   0.0239   0.0693   1.6608   0.7833   2.2361   0.9324 -0.5753342 1.217784 
1 1 1   32   17   44 o   3.1999   0.6577   0.1150   0.0449   0.0925   0.0612   0.1415   0.0662   2.8873   0.9319   3.5125   0.9285 -0.6252265 1.315492 
1 1 1   32   17   45 o   3.7631   0.5769   0.1606   0.0425   0.1832   0.0559   0.1296   0.0655   4.1646   0.6714   3.3616   0.9383 0.8030117 1.153801 
1 1 1   32   17   46 o   2.5949   0.6207   0.0714   0.0384   0.0760   0.0536   0.0666   0.0550   2.6527   0.8731   2.5371   0.8826 0.1156094 1.241471 
1 1 1   32   18    0 o   7.4443   1.5405   0.7095   0.2814   0.7095   0.2814   0.7095   0.2814   7.4443   2.1786   7.4443   2.1786 0.000000 0.000000 
1 1 1   32   18    1 o   12.794   0.8203   1.6980   0.2093   1.5417   0.2870   1.8758   0.3060   12.158   1.1803   13.430   1.1394 -1.271696 1.640513 
1 1 1   32   18    2 o   4.7919   1.3501   0.1529   0.2014   0.2811   0.2776   0.0105   0.2926   5.3391   1.9703   4.2447   1.8465 1.094351 2.700267 
1 1 1   32   18    3 o   6.2020   1.4234   0.4352   0.2019   0.4517   0.2755   0.4159   0.2969   6.2978   1.9708   6.1063   2.0542 0.1915536 2.846718 
1 1 1   32   18    4 o   13.422   0.7775   1.8603   0.2081   1.6745   0.2837   2.0766   0.3061   12.692   1.1175   14.152   1.0814 -1.459255 1.555055 
1 1 1   32   18    5 o   9.8947   1.0441   1.0672   0.1992   1.2131   0.2774   0.9120   0.2862   10.731   1.2928   9.0586   1.6399 1.672158 2.088208 
1 1 1   32   18    6 o   13.912   0.7557   2.0012   0.2099   1.9085   0.2865   2.1086   0.3083   13.571   1.0555   14.252   1.0817 -0.6810789 1.511343 
1 1 1   32   18    7 o   4.8657   1.3450   0.1401   0.2026  -0.0562   0.2756   0.3708   0.2987   3.8928   1.7361   5.8386   2.0547 -1.945834 2.690007 
1 1 1   32   18    8 o   6.2695   1.3804   0.4516   0.1918   0.4831   0.2700   0.4196   0.2724   6.4641   1.9371   6.0749   1.9671 0.3891525 2.760772 
1 1 1   32   18    9 o   6.9203   1.3200   0.5709   0.1965   0.7460   0.2634   0.3513   0.2950   8.1295   1.6772   5.7112   2.0387 2.418316 2.639946 
1 1 1   32   18   10 o   16.263   0.5842   2.7091   0.1900   2.6402   0.2667   2.7800   0.2707   16.051   0.8309   16.475   0.8214 -0.4241066 1.168389 
1 1 1   32   18   11 o   4.1177   1.2345   0.0580   0.1770   0.1022   0.2487   0.0126   0.2521   4.2901   1.7760   3.9453   1.7151 0.3447535 2.468948 
1 1 1   32   18   12 o   4.9207   1.3037   0.2339   0.1758   0.2956   0.2400   0.1624   0.2584   5.2388   1.8418   4.6026   1.8457 0.6362400 2.607408 
1 1 1   32   18   13 f   10.078   0.8996   1.0610   0.1772   0.9848   0.2248   1.1862   0.2881   9.6604   1.1633   10.495   1.3726 -0.8344193 1.799291 
1 1 1   32   18   14 f   3.2430   1.0557  -0.1358   0.1587  -0.2003   0.2150  -0.0586   0.2352   2.9466   1.3887   3.5395   1.5906 -0.5928447 2.111478 
1 1 1   32   18   15 o   6.8725   1.1521   0.5566   0.1571   0.6472   0.2119   0.4460   0.2341   7.5988   1.4461   6.1462   1.7938 1.452639 2.304133 
1 1 1   32   18   16 o   5.1967   1.2442   0.3057   0.1547   0.3389   0.2127   0.2684   0.2256   5.4139   1.7366   4.9796   1.7822 0.4343128 2.488350 
1 1 1   32   18   17 o   17.576   0.4586   3.1546   0.1611   3.1738   0.2234   3.1339   0.2324   17.640   0.6334   17.512   0.6634 0.1276646 0.9171932 
1 1 1   32   18   18 o   7.2992   1.0391   0.6068   0.1485   0.6707   0.2043   0.5353   0.2162   7.8491   1.3016   6.7493   1.6200 1.099784 2.078149 
1 1 1   32   18   19 o   9.8539   0.7451   1.0334   0.1463   1.0904   0.2033   0.9719   0.2109   10.166   0.9998   9.5423   1.1050 0.6232710 1.490124 
1 1 1   32   18   20 f   4.5227   1.1379   0.1942   0.1390   0.0526   0.1900   0.3571   0.2038   3.5836   1.5214   5.4618   1.6924 -1.878244 2.275752 
1 1 1   32   18   21 o   3.8252   1.1003   0.1045   0.1324   0.0690   0.1830   0.1434   0.1918   3.6036   1.5096   4.0468   1.6013 -0.4432137 2.200665 
1 1 1   32   18   22 o   3.4185   0.9815  -0.0433   0.1288   0.2273   0.1800  -0.3269   0.1843   4.5078   1.5941   2.3292   1.1456 2.178591 1.962991 
1 1 1   32   18   23 o   12.783   0.4939   1.6859   0.1261   1.6438   0.1729   1.7336   0.1842   12.620   0.6851   12.945   0.7115 -0.3241720 0.9877570 
1 1 1   32   18   24 o   5.0191   1.0787   0.3050   0.1202   0.3639   0.1661   0.2403   0.1742   5.5005   1.4781   4.5377   1.5716 0.9628634 2.157486 
1 1 1   32   18   25 o   4.8650   1.0590   0.2888   0.1143   0.3279   0.1587   0.2467   0.1647   5.1907   1.4647   4.5393   1.5299 0.6514635 2.118060 
1 1 1   32   18   26 o   8.0509   0.7877   0.6969   0.1198   0.9908   0.1889   0.4992   0.1549   9.5391   0.9899   6.5628   1.2254 2.976235 1.575320 
1 1 1   32   18   27 o   3.1024   0.9310   0.0266   0.1066   0.1294   0.1480  -0.0843   0.1538   3.5974   1.4119   2.6075   1.2139 0.9898684 1.861964 
1 1 1   32   18   28 o   6.4309   0.8023   0.4839   0.0993   0.5565   0.1371   0.4040   0.1438   7.0963   0.9662   5.7655   1.2811 1.330883 1.604564 
1 1 1   32   18   29 o   5.0589   0.9747   0.3232   0.1014   0.2720   0.1355   0.3883   0.1527   4.6082   1.3705   5.5096   1.3862 -0.9013844 1.949301 
1 1 1   32   18   30 o   5.2045   0.8622   0.3324   0.0963   0.4967   0.1374   0.1736   0.1351   6.6165   1.0383   3.7926   1.3768 2.823981 1.724466 
1 1 1   32   18   31 o   3.3666   0.9425   0.1117   0.0945   0.1467   0.1396   0.0821   0.1285   3.6023   1.3802   3.1308   1.2837 0.4714546 1.884927 
1 1 1   32   18   32 o   3.7596   0.9150   0.1680   0.0852   0.2185   0.1217   0.1194   0.1192   4.1765   1.3106   3.3427   1.2773 0.8338072 1.830065 
1 1 1   32   18   33 o   2.8554   0.8356   0.0370   0.0822  -0.0384   0.1133   0.1208   0.1195   2.3566   1.0750   3.3543   1.2795 -0.9977262 1.671156 
1 1 1   32   18   34 o   5.6037   0.7930   0.3724   0.0857   0.4035   0.1201   0.3401   0.1223   5.8965   1.0571   5.3109   1.1824 0.5855889 1.586059 
1 1 1   32   18   35 o   3.5718   0.8867   0.1494   0.0794   0.1182   0.1147   0.1781   0.1101   3.3175   1.2571   3.8260   1.2508 -0.5085418 1.773320 
1 1 1   32   18   36 f   2.1482   0.7053  -0.0758   0.0748  -0.1398   0.1059  -0.0118   0.1058   1.8899   0.9141   2.4064   1.0743 -0.5165092 1.410560 
1 1 1   32   18   37 o   2.7991   0.7864   0.0618   0.0671   0.0995   0.0964   0.0266   0.0933   3.0910   1.1572   2.5072   1.0653 0.5837975 1.572892 
1 1 1   32   18   38 o   2.3624   0.7183  -0.0083   0.0655  -0.0814   0.0919   0.0669   0.0933   1.9237   0.9071   2.8012   1.1140 -0.8775299 1.436557 
1 1 1   32   18   39 o   3.1449   0.7463   0.1047   0.0610   0.1699   0.0836   0.0305   0.0892   3.7947   1.0610   2.4950   1.0499 1.299707 1.492667 
1 1 1   32   18   40 o   2.7504   0.7474   0.0624   0.0614   0.1118   0.0841   0.0059   0.0899   3.1614   1.0921   2.3394   1.0205 0.8220875 1.494748 
1 1 1   32   18   41 o   2.0256   0.6411  -0.0284   0.0554   0.0160   0.0779  -0.0739   0.0788   2.2739   0.9701   1.7773   0.8386 0.4965461 1.282280 
1 1 1   32   18   42 o   4.2947   0.5775   0.2095   0.0479   0.3106   0.0685   0.1129   0.0669   5.4405   0.6293   3.1490   0.9686 2.291492 1.155059 
1 1 1   32   18   43 o   1.8122   0.5804  -0.0351   0.0468   0.0055   0.0656  -0.0770   0.0667   2.0440   0.8816   1.5804   0.7552 0.4636545 1.160796 
1 1 1   32   18   44 o   2.7370   0.6332   0.0808   0.0408   0.1028   0.0569   0.0575   0.0586   3.0202   0.8852   2.4538   0.9056 0.5664306 1.266365 
1 1 1   32   19    0 o   26.131   0.4569   6.9002   0.3372   6.9002   0.3372   6.9002   0.3372   26.131   0.6461   26.131   0.6461 0.000000 0.000000 
1 1 1   32   19    1 o   16.016   0.6150   2.6460   0.1970   2.6358   0.2754   2.6567   0.2818   15.989   0.8612   16.043   0.8783 -0.5373096E-01 1.230070 
1 1 1   32   19    2 o   10.307   0.9170   1.1386   0.1885   1.2322   0.2673   1.0458   0.2660   10.757   1.2422   9.8569   1.3492 0.9005623 1.833966 
1 1 1   32   19    3 o   3.6704   1.1569  -0.0548   0.1734  -0.1337   0.2363   0.0370   0.2551   3.3144   1.5283   4.0264   1.7373 -0.7120173 2.313862 
1 1 1   32   19    4 o   9.5004   0.8543   0.9591   0.1623   0.9477   0.2293   0.9705   0.2298   9.4411   1.2144   9.5598   1.2018 -0.1187105 1.708527 
1 1 1   32   19    5 o   10.031   0.8020   1.0630   0.1608   1.0196   0.2274   1.1063   0.2273   9.8148   1.1586   10.247   1.1093 -0.4321690 1.604047 
1 1 1   32   19    6 o   5.5607   1.2341   0.3465   0.1614   0.1971   0.2268   0.4998   0.2297   4.5942   1.7598   6.5272   1.7307 -1.932983 2.468260 
1 1 1   32   19    7 o   7.8471   1.0435   0.6860   0.1590   0.5195   0.2189   0.8718   0.2312   6.6876   1.6455   9.0067   1.2837 -2.319106 2.086947 
1 1 1   32   19    8 o   14.923   0.5330   2.2856   0.1590   2.2846   0.2222   2.2867   0.2277   14.924   0.7444   14.921   0.7629 0.2734184E-02 1.065914 
1 1 1   32   19    9 o   8.4294   0.9829   0.7897   0.1594   0.8252   0.2121   0.7436   0.2416   8.7837   1.2073   8.0752   1.5513 0.7085447 1.965745 
1 1 1   32   19   10 o   4.1080   1.1393   0.0550   0.1554   0.3102   0.2267  -0.1712   0.2135   5.2233   1.7947   2.9928   1.4038 2.230519 2.278508 
1 1 1   32   19   11 o   15.411   0.5025   2.4361   0.1548   2.4847   0.2184   2.3870   0.2196   15.570   0.7013   15.251   0.7198 0.3193216 1.004986 
1 1 1   32   19   12 o   9.6414   0.7641   0.9882   0.1470   1.0309   0.2047   0.9426   0.2113   9.8798   1.0360   9.4030   1.1235 0.4767380 1.528294 
1 1 1   32   19   13 o   3.9525   1.1475   0.0796   0.1544   0.2048   0.2073  -0.0767   0.2315   4.5019   1.6942   3.4031   1.5482 1.098805 2.295035 
1 1 1   32   19   14 o   8.3330   0.8787   0.7527   0.1460   0.6742   0.2015   0.8395   0.2117   7.8548   1.2826   8.8112   1.2016 -0.9563360 1.757489 
1 1 1   32   19   15 o   3.7640   1.0985   0.0751   0.1388   0.1646   0.1934  -0.0201   0.1994   4.1863   1.6198   3.3416   1.4842 0.8447003 2.196905 
1 1 1   32   19   16 o   7.3679   0.9415   0.6108   0.1340   0.4711   0.1861   0.7613   0.1932   6.3418   1.4907   8.3941   1.1505 -2.052307 1.883050 
1 1 1   32   19   17 o   12.214   0.5549   1.5383   0.1350   1.3775   0.1825   1.7324   0.2006   11.510   0.7929   12.918   0.7764 -1.407930 1.109751 
1 1 1   32   19   18 o   4.7506   1.1464   0.2623   0.1310   0.2442   0.1827   0.2814   0.1878   4.6191   1.6087   4.8821   1.6339 -0.2630591 2.292872 
1 1 1   32   19   19 o   8.2183   0.7955   0.7379   0.1241   0.5449   0.1692   0.9625   0.1826   6.9261   1.2689   9.5105   0.9597 -2.584413 1.590953 
1 1 1   32   19   20 o   8.5821   0.7151   0.7934   0.1217   0.6742   0.1698   0.9192   0.1746   7.8773   1.0779   9.2869   0.9398 -1.409605 1.430102 
1 1 1   32   19   21 o   9.6066   0.6138   0.9876   0.1165   1.1360   0.1628   0.8322   0.1666   10.404   0.7824   8.8094   0.9459 1.594496 1.227546 
1 1 1   32   19   22 f   6.4282   0.8777   0.4788   0.1098   0.5129   0.1492   0.4385   0.1621   6.8096   1.0956   6.0468   1.3716 0.7627473 1.755456 
1 1 1   32   19   23 o   4.9379   1.0135   0.3031   0.1060   0.3120   0.1474   0.2936   0.1525   5.0242   1.4099   4.8516   1.4564 0.1725245 2.027057 
1 1 1   32   19   24 o   4.8133   0.9880   0.2919   0.1027   0.3470   0.1424   0.2320   0.1484   5.3099   1.3401   4.3167   1.4522 0.9932513 1.976066 
1 1 1   32   19   25 o   3.0572   0.9199   0.0467   0.1012  -0.0177   0.1477   0.1036   0.1389   2.7735   1.2526   3.3408   1.3476 -0.5673409 1.839858 
1 1 1   32   19   26 o   3.4250   0.9244   0.1097   0.0944   0.0149   0.1321   0.2087   0.1349   2.7810   1.2250   4.0689   1.3848 -1.287840 1.848887 
1 1 1   32   19   27 o   3.4999   0.9363   0.1355   0.0901   0.1122   0.1247   0.1608   0.1302   3.3117   1.2969   3.6880   1.3507 -0.3762436 1.872558 
1 1 1   32   19   28 o   2.5967   0.8255  -0.0139   0.0895  -0.0078   0.1213  -0.0212   0.1328   2.5763   1.1502   2.6170   1.1844 -0.4075408E-01 1.651037 
1 1 1   32   19   29 o   3.7132   0.8672   0.1604   0.0784   0.2297   0.1123   0.0945   0.1095   4.3146   1.2367   3.1118   1.2159 1.202793 1.734317 
1 1 1   32   19   30 o   4.9798   0.7785   0.2935   0.0755   0.2902   0.1070   0.2968   0.1065   4.9457   1.1095   5.0139   1.0925 -0.6821537E-01 1.557079 
1 1 1   32   19   31 o   5.6288   0.6926   0.3633   0.0747   0.4375   0.1046   0.2860   0.1068   6.3510   0.8237   4.9067   1.1138 1.444336 1.385244 
1 1 1   32   19   32 o   6.2679   0.5557   0.4238   0.0695   0.4488   0.0975   0.3980   0.0991   6.4745   0.7530   6.0613   0.8174 0.4132042 1.111356 
1 1 1   32   19   33 o   6.5479   0.5412   0.4601   0.0709   0.4752   0.1006   0.4451   0.0998   6.6611   0.7549   6.4347   0.7757 0.2263145 1.082406 
1 1 1   32   19   34 o   2.7410   0.7978   0.0522   0.0706   0.0615   0.0975   0.0420   0.1026   2.7894   1.1272   2.6926   1.1292 0.9680796E-01 1.595505 
1 1 1   32   19   35 o   3.0167   0.7960   0.0906   0.0657   0.0582   0.0918   0.1247   0.0941   2.7216   1.0963   3.3118   1.1545 -0.5901730 1.592035 
1 1 1   32   19   36 o   2.1559   0.7004  -0.0456   0.0692  -0.0333   0.0996  -0.0571   0.0961   2.2318   1.0153   2.0799   0.9650 0.1519001 1.400720 
1 1 1   32   19   37 o   5.6508   0.5264   0.3420   0.0593   0.3146   0.0842   0.3691   0.0836   5.4081   0.7781   5.8936   0.7093 -0.4855175 1.052839 
1 1 1   32   19   38 o   2.2367   0.6828  -0.0017   0.0571   0.0443   0.0846  -0.0402   0.0774   2.5547   1.0437   1.9188   0.8805 0.6359209 1.365524 
1 1 1   32   19   39 o   1.8223   0.5949  -0.0621   0.0523  -0.1176   0.0722  -0.0007   0.0760   1.5093   0.7360   2.1353   0.9348 -0.6259667 1.189726 
1 1 1   32   19   40 o   2.0881   0.6220   0.0111   0.0452  -0.0144   0.0630   0.0382   0.0650   1.8638   0.8306   2.3125   0.9261 -0.4487249 1.244039 
1 1 1   32   19   41 o   4.8424   0.3977   0.2440   0.0385   0.2501   0.0535   0.2374   0.0553   4.9113   0.5446   4.7734   0.5798 0.1379566 0.7954335 
1 1 1   32   19   42 o   2.8146   0.5825   0.0760   0.0410   0.1544   0.0596   0.0055   0.0566   3.7115   0.8249   1.9177   0.8226 1.793848 1.164942 
1 1 1   32   20    0 o   4.2958   1.5073   0.3062   0.2192   0.3062   0.2192   0.3062   0.2192   4.2958   2.1317   4.2958   2.1317 0.000000 0.000000 
1 1 1   32   20    1 o   8.1219   0.9416   0.7329   0.1494   0.7640   0.2087   0.7001   0.2141   8.3879   1.2438   7.8560   1.4140 0.5318990 1.883207 
1 1 1   32   20    2 o   4.1889   1.1855   0.1456   0.1508   0.1608   0.2088   0.1290   0.2180   4.2490   1.6740   4.1288   1.6791 0.1201916 2.370993 
1 1 1   32   20    3 o   5.5063   1.1816   0.3577   0.1431   0.2894   0.1987   0.4312   0.2062   5.0069   1.6806   6.0056   1.6615 -0.9987402 2.363242 
1 1 1   32   20    4 o   4.5766   1.1885   0.2100   0.1495   0.0921   0.2147   0.3211   0.2083   3.9308   1.6401   5.2224   1.7206 -1.291585 2.377054 
1 1 1   32   20    5 o   7.5992   0.9901   0.6478   0.1472   0.7116   0.2143   0.5908   0.2025   8.0358   1.3333   7.1626   1.4640 0.8732562 1.980165 
1 1 1   32   20    6 o   4.0985   1.1261   0.0898   0.1477   0.3062   0.2152  -0.1027   0.2030   5.1161   1.7490   3.0809   1.4190 2.035162 2.252266 
1 1 1   32   20    7 o   8.6528   0.7781   0.8022   0.1346   0.7943   0.1877   0.8105   0.1932   8.6147   1.0894   8.6909   1.1113 -0.7625484E-01 1.556174 
1 1 1   32   20    8 o   5.0674   1.1506   0.3014   0.1321   0.2774   0.1826   0.3277   0.1915   4.8871   1.6109   5.2478   1.6433 -0.3606591 2.301187 
1 1 1   32   20    9 o   5.3074   1.1607   0.3276   0.1368   0.2513   0.1826   0.4253   0.2066   4.6947   1.6107   5.9202   1.6717 -1.225463 2.321446 
1 1 1   32   20   10 o   9.2530   0.7049   0.9101   0.1304   0.9354   0.1833   0.8843   0.1855   9.3942   0.9756   9.1117   1.0177 0.2824879 1.409746 
1 1 1   32   20   11 o   5.9424   1.0774   0.4247   0.1315   0.3144   0.1891   0.5281   0.1831   5.1261   1.6368   6.7587   1.4015 -1.632627 2.154874 
1 1 1   32   20   12 o   4.2498   1.0914   0.1839   0.1236   0.1024   0.1712   0.2727   0.1787   3.6840   1.4918   4.8155   1.5935 -1.131505 2.182875 
1 1 1   32   20   13 o   4.4549   1.0831   0.2229   0.1201   0.2931   0.1677   0.1489   0.1721   4.9593   1.5350   3.9505   1.5283 1.008840 2.166124 
1 1 1   32   20   14 o   6.3638   1.0314   0.4748   0.1271   0.4425   0.1657   0.5210   0.1980   6.1475   1.3815   6.5801   1.5318 -0.4325733 2.062785 
1 1 1   32   20   15 o   2.8343   0.9150  -0.0758   0.1177   0.0057   0.1636  -0.1634   0.1696   3.1118   1.3669   2.5567   1.2168 0.5551012 1.830074 
1 1 1   32   20   16 o   19.002   0.3279   3.6570   0.1243   3.4309   0.1689   3.9243   0.1837   18.366   0.4599   19.637   0.4676 -1.270657 0.6558636 
1 1 1   32   20   17 o   3.6697   1.0122   0.1249   0.1085   0.0781   0.1510   0.1748   0.1560   3.3530   1.3857   3.9864   1.4757 -0.6334519 2.024327 
1 1 1   32   20   18 o   6.3757   0.8487   0.4683   0.1056   0.5013   0.1465   0.4325   0.1525   6.7186   1.0901   6.0329   1.3011 0.6856360 1.697385 
1 1 1   32   20   19 o   4.7953   0.9969   0.2853   0.1019   0.2795   0.1422   0.2914   0.1460   4.7509   1.4015   4.8397   1.4181 -0.8887386E-01 1.993771 
1 1 1   32   20   20 o   6.6654   0.8032   0.5166   0.1025   0.6209   0.1441   0.4095   0.1460   7.5147   0.9587   5.8162   1.2889 1.698560 1.606349 
1 1 1   32   20   21 o   2.9298   0.9028   0.0230   0.1003  -0.0198   0.1399   0.0683   0.1439   2.6994   1.2191   3.1601   1.3320 -0.4607079 1.805629 
1 1 1   32   20   22 o   3.4569   0.9136   0.0912   0.0982  -0.0590   0.1365   0.2524   0.1414   2.4965   1.1550   4.4172   1.4158 -1.920633 1.827143 
1 1 1   32   20   23 o   4.7344   0.9411   0.2849   0.0936   0.3224   0.1310   0.2457   0.1339   5.0867   1.2859   4.3821   1.3745 0.7046165 1.882199 
1 1 1   32   20   24 o   5.2908   0.8822   0.3468   0.0924   0.2937   0.1333   0.3959   0.1281   4.8114   1.3376   5.7702   1.1506 -0.9588466 1.764357 
1 1 1   32   20   25 o   6.2089   0.6913   0.4313   0.0858   0.4247   0.1195   0.4383   0.1233   6.1657   0.9690   6.2520   0.9862 -0.8626461E-01 1.382529 
1 1 1   32   20   26 o   4.0600   0.8474   0.1949   0.0834   0.3168   0.1168   0.0680   0.1191   5.1347   1.1638   2.9853   1.2321 2.149434 1.694845 
1 1 1   32   20   27 o   2.9079   0.8558   0.0429   0.0838  -0.0141   0.1110   0.1185   0.1279   2.4475   1.0965   3.3683   1.3143 -0.9208138 1.711581 
1 1 1   32   20   28 o   3.1950   0.8624   0.1003   0.0791   0.1492   0.1116   0.0510   0.1121   3.5637   1.2557   2.8263   1.1825 0.7373967 1.724817 
1 1 1   32   20   29 o   3.4386   0.8749   0.1335   0.0778   0.1647   0.1105   0.1027   0.1096   3.7026   1.2530   3.1746   1.2214 0.5279760 1.749821 
1 1 1   32   20   30 f   2.4989   0.7822  -0.0023   0.0776  -0.0235   0.1109   0.0181   0.1086   2.3999   1.0844   2.5978   1.1275 -0.1978757 1.564339 
1 1 1   32   20   31 o   2.3414   0.7429  -0.0199   0.0726  -0.0386   0.1007   0.0005   0.1048   2.2193   1.0127   2.4635   1.0874 -0.2442625 1.485880 
1 1 1   32   20   32 o   2.6148   0.7816   0.0196   0.0732  -0.0393   0.1017   0.0828   0.1054   2.2271   1.0167   3.0024   1.1875 -0.7753003 1.563233 
1 1 1   32   20   33 o   3.2723   0.7998   0.1215   0.0637   0.1219   0.0888   0.1211   0.0915   3.2737   1.1232   3.2710   1.1388 0.2659082E-02 1.599525 
1 1 1   32   20   34 o   2.8239   0.7689   0.0744   0.0616   0.0896   0.0856   0.0580   0.0887   2.9512   1.0932   2.6967   1.0814 0.2545364 1.537714 
1 1 1   32   20   35 f   2.7781   0.7404   0.0735   0.0562   0.0921   0.0824   0.0573   0.0769   2.9599   1.0752   2.5964   1.0181 0.3634772 1.480782 
1 1 1   32   20   36 o   2.3088   0.6906   0.0209   0.0550   0.0163   0.0789   0.0253   0.0768   2.2873   0.9761   2.3302   0.9772 -0.4296350E-01 1.381143 
1 1 1   32   20   37 o   1.9770   0.6382  -0.0348   0.0559  -0.0380   0.0859  -0.0325   0.0737   2.0444   0.9339   1.9096   0.8700 0.1348087 1.276329 
1 1 1   32   20   38 o   2.2709   0.6562   0.0283   0.0471   0.0114   0.0624   0.0507   0.0718   2.0479   0.8709   2.4939   0.9819 -0.4460218 1.312480 
1 1 1   32   20   39 o   2.4333   0.6600   0.0513   0.0452   0.0616   0.0639   0.0408   0.0639   2.5394   0.9434   2.3272   0.9233 0.2122278 1.320019 
1 1 1   32   20   40 o   1.7773   0.5920  -0.0727   0.0545  -0.0981   0.0740  -0.0428   0.0804   1.6074   0.7747   1.9473   0.8953 -0.3398821 1.183955 
1 1 1   32   21    0 o   4.1280   1.3379   0.2741   0.1694   0.2741   0.1694   0.2741   0.1694   4.1280   1.8920   4.1280   1.8920 0.000000 0.000000 
1 1 1   32   21    1 o   4.5994   1.1107   0.2434   0.1230   0.2026   0.1674   0.2914   0.1815   4.2764   1.5347   4.9224   1.6060 -0.6459770 2.221342 
1 1 1   32   21    2 o   8.1850   0.7701   0.7204   0.1255   0.6421   0.1689   0.8169   0.1875   7.6872   1.0985   8.6829   1.0797 -0.9956884 1.540226 
1 1 1   32   21    3 o   5.7887   1.0169   0.4012   0.1193   0.4970   0.1679   0.3034   0.1697   6.5604   1.3259   5.0171   1.5421 1.543265 2.033747 
1 1 1   32   21    4 o   5.4828   1.0415   0.3649   0.1237   0.2179   0.1779   0.5023   0.1720   4.3939   1.5818   6.5717   1.3553 -2.177803 2.082957 
1 1 1   32   21    5 o   12.209   0.5052   1.5466   0.1233   1.5745   0.1768   1.5203   0.1721   12.314   0.7181   12.104   0.7110 0.2093792 1.010495 
1 1 1   32   21    6 o   4.4891   1.1213   0.2343   0.1259   0.2153   0.1823   0.2517   0.1741   4.3705   1.5983   4.6077   1.5733 -0.2372203 2.242696 
1 1 1   32   21    7 o   11.090   0.5690   1.2924   0.1262   1.2733   0.1796   1.3111   0.1773   11.002   0.8162   11.179   0.7932 -0.1771421 1.138097 
1 1 1   32   21    8 o   3.3276   1.0020   0.0188   0.1234   0.1452   0.1762  -0.1028   0.1730   3.8937   1.5367   2.7616   1.2863 1.132153 2.004028 
1 1 1   32   21    9 o   3.7450   1.0791   0.1135   0.1270   0.0770   0.1707   0.1587   0.1900   3.4785   1.4576   4.0114   1.5916 -0.5328457 2.158224 
1 1 1   32   21   10 o   4.5733   1.0650   0.2550   0.1136   0.2262   0.1651   0.2809   0.1566   4.3618   1.5282   4.7848   1.4838 -0.4229693 2.130042 
1 1 1   32   21   11 o   6.0573   0.9140   0.4348   0.1077   0.3587   0.1512   0.5133   0.1535   5.4356   1.3861   6.6790   1.1919 -1.243487 1.828078 
1 1 1   32   21   12 o   3.7425   1.0088   0.1452   0.1059   0.1076   0.1497   0.1828   0.1498   3.4908   1.4027   3.9943   1.4501 -0.5035629 2.017533 
1 1 1   32   21   13 o   3.6001   0.9949   0.1253   0.1048   0.0824   0.1453   0.1718   0.1512   3.3007   1.3612   3.8995   1.4512 -0.5987980 1.989703 
1 1 1   32   21   14 o   8.7219   0.5852   0.8171   0.1018   0.8686   0.1430   0.7640   0.1451   9.0263   0.7920   8.4175   0.8617 0.6088181 1.170344 
1 1 1   32   21   15 o   8.4775   0.6016   0.7782   0.1015   0.7951   0.1383   0.7583   0.1495   8.6125   0.8032   8.3425   0.8960 0.2699776 1.203280 
1 1 1   32   21   16 o   5.2289   0.9374   0.3402   0.0987   0.2911   0.1365   0.3939   0.1429   4.7961   1.3606   5.6617   1.2900 -0.8656526 1.874869 
1 1 1   32   21   17 o   7.7924   0.6117   0.6625   0.0948   0.5768   0.1312   0.7562   0.1372   7.2331   0.9067   8.3517   0.8213 -1.118580 1.223337 
1 1 1   32   21   18 o   6.9824   0.6617   0.5411   0.0923   0.5538   0.1295   0.5279   0.1317   7.0817   0.9142   6.8831   0.9570 0.1985941 1.323477 
1 1 1   32   21   19 o   3.6153   0.9408   0.1521   0.0899   0.1652   0.1252   0.1382   0.1290   3.7156   1.3281   3.5150   1.3329 0.2006152 1.881592 
1 1 1   32   21   20 o   5.7009   0.7687   0.3770   0.0856   0.3181   0.1189   0.4404   0.1233   5.1330   1.1815   6.2687   0.9838 -1.135703 1.537410 
1 1 1   32   21   21 o   3.3603   0.8836   0.1190   0.0822   0.1738   0.1154   0.0625   0.1171   3.7842   1.2809   2.9365   1.2174 0.8477128 1.767122 
1 1 1   32   21   22 o   2.9432   0.8477   0.0614   0.0813   0.1152   0.1134   0.0045   0.1166   3.2898   1.2491   2.5966   1.1464 0.6932120 1.695405 
1 1 1   32   21   23 o   7.8193   0.4955   0.6536   0.0759   0.8067   0.1084   0.5063   0.1064   8.7754   0.6178   6.8632   0.7749 1.912169 0.9910086 
1 1 1   32   21   24 o   2.6053   0.7921   0.0181   0.0756  -0.0215   0.1057   0.0596   0.1081   2.3561   1.0620   2.8546   1.1754 -0.4984879 1.584112 
1 1 1   32   21   25 o   2.5947   0.8012   0.0136   0.0785   0.0158   0.1097   0.0113   0.1124   2.5943   1.1295   2.5950   1.1365 -0.7450581E-03 1.602352 
1 1 1   32   21   26 o   2.4984   0.7726  -0.0007   0.0750  -0.0470   0.1049   0.0479   0.1073   2.2268   1.0232   2.7701   1.1580 -0.5433233 1.545256 
1 1 1   32   21   27 o   3.4812   0.8644   0.1406   0.0747   0.1351   0.1036   0.1465   0.1078   3.4266   1.2095   3.5358   1.2352 -0.1092272 1.728801 
1 1 1   32   21   28 o   2.6381   0.7997   0.0226   0.0772   0.0617   0.1051  -0.0232   0.1137   2.8463   1.1630   2.4298   1.0980 0.4164555 1.599471 
1 1 1   32   21   29 o   2.6347   0.7783   0.0262   0.0725   0.0887   0.1004  -0.0420   0.1049   3.0188   1.1675   2.2505   1.0296 0.7683036 1.556627 
1 1 1   32   21   30 f   5.5815   0.6162   0.3452   0.0658   0.2672   0.0911   0.4299   0.0950   4.8246   0.9787   6.3384   0.7490 -1.513838 1.232456 
1 1 1   32   21   31 f   2.6940   0.7572   0.0600   0.0609   0.0583   0.0842   0.0620   0.0881   2.6638   1.0586   2.7243   1.0829 -0.6054759E-01 1.514364 
1 1 1   32   21   32 o   2.4593   0.7175   0.0261   0.0588  -0.0141   0.0796   0.0746   0.0874   2.0952   0.9337   2.8234   1.0896 -0.7282035 1.434935 
1 1 1   32   21   33 o   3.5486   0.7184   0.1435   0.0544   0.1080   0.0734   0.1868   0.0809   3.0966   1.0214   4.0006   1.0104 -0.9040227 1.436714 
1 1 1   32   21   34 o   1.9170   0.6230  -0.0400   0.0546  -0.0275   0.0736  -0.0552   0.0814   1.9351   0.8783   1.8989   0.8837 0.3612924E-01 1.245936 
1 1 1   32   21   35 o   2.7926   0.7011   0.0768   0.0502   0.0453   0.0678   0.1149   0.0746   2.4081   0.9525   3.1770   1.0292 -0.7689552 1.402298 
1 1 1   32   21   36 o   2.3456   0.6344   0.0398   0.0442   0.0799   0.0620  -0.0014   0.0629   2.7353   0.9387   1.9560   0.8536 0.7793458 1.268779 
1 1 1   32   21   37 o   1.9565   0.6005  -0.0006   0.0439   0.0132   0.0634  -0.0134   0.0608   2.0750   0.8796   1.8379   0.8177 0.2370974 1.200972 
1 1 1   32   22    0 f   8.6495   0.6279   0.8015   0.1507   0.8015   0.1507   0.8015   0.1507   8.6495   0.8880   8.6495   0.8880 0.000000 0.000000 
1 1 1   32   22    1 o   8.0536   0.6312   0.7034   0.1016   0.6912   0.1453   0.7151   0.1422   7.9720   0.9111   8.1353   0.8737 -0.1632881 1.262317 
1 1 1   32   22    2 o   10.519   0.4820   1.1623   0.1011   1.2683   0.1436   1.0581   0.1424   11.016   0.6515   10.022   0.7105 0.9947968 0.9639878 
1 1 1   32   22    3 o   3.2436   0.9672   0.0686   0.1079   0.0945   0.1444   0.0359   0.1623   3.3431   1.3641   3.1442   1.3714 0.1988492 1.934313 
1 1 1   32   22    4 o   2.9325   0.8956   0.0052   0.1015  -0.0964   0.1434   0.1070   0.1435   2.4542   1.1511   3.4109   1.3723 -0.9566858 1.791156 
1 1 1   32   22    5 o   3.4264   0.9598   0.1102   0.0991   0.1537   0.1405   0.0672   0.1398   3.7055   1.3948   3.1473   1.3190 0.5581918 1.919689 
1 1 1   32   22    6 o   4.6270   0.9876   0.2710   0.0991   0.2587   0.1426   0.2825   0.1378   4.5153   1.4190   4.7388   1.3741 -0.2235341 1.975242 
1 1 1   32   22    7 o   3.6439   0.9680   0.1360   0.1025   0.0358   0.1470   0.2308   0.1429   3.0152   1.3103   4.2725   1.4253 -1.257327 1.936028 
1 1 1   32   22    8 o   3.6316   0.9883   0.1462   0.1012   0.1608   0.1447   0.1322   0.1417   3.7341   1.4128   3.5291   1.3822 0.2049327 1.976515 
1 1 1   32   22    9 o   6.4423   0.8407   0.4937   0.1042   0.4637   0.1423   0.5284   0.1530   6.2322   1.1845   6.6524   1.1933 -0.4201803 1.681356 
1 1 1   32   22   10 o   2.9126   0.8897   0.0238   0.0986   0.0959   0.1365  -0.0546   0.1424   3.2583   1.3276   2.5669   1.1846 0.6913493 1.779313 
1 1 1   32   22   11 f   5.4927   0.9030   0.3762   0.0989   0.4743   0.1405   0.2798   0.1392   6.3250   1.1532   4.6604   1.3898 1.664570 1.805915 
1 1 1   32   22   12 o   4.5088   0.9556   0.2602   0.1024   0.1273   0.1496   0.3773   0.1404   3.5088   1.4054   5.5088   1.2950 -1.999951 1.911107 
1 1 1   32   22   13 o   6.5464   0.7393   0.4868   0.0968   0.4984   0.1382   0.4758   0.1356   6.6242   1.0431   6.4686   1.0479 0.1555390 1.478589 
1 1 1   32   22   14 o   4.0886   0.9261   0.2059   0.0887   0.2724   0.1259   0.1403   0.1250   4.6567   1.3018   3.5206   1.3175 1.136116 1.852161 
1 1 1   32   22   15 o   2.6806   0.8369   0.0038   0.0892   0.0376   0.1215  -0.0357   0.1314   2.8172   1.2070   2.5441   1.1598 0.2731338 1.673898 
1 1 1   32   22   16 f   2.7253   0.8178  -0.0002   0.0845  -0.1089   0.1175   0.1160   0.1216   2.1252   1.0121   3.3254   1.2848 -1.200217 1.635613 
1 1 1   32   22   17 o   3.9807   0.8965   0.1954   0.0807   0.2117   0.1125   0.1781   0.1158   4.1398   1.2522   3.8216   1.2832 0.3182392 1.792907 
1 1 1   32   22   18 f   2.9981   0.8482   0.0702   0.0795   0.0157   0.1111   0.1275   0.1139   2.6069   1.1360   3.3892   1.2598 -0.7823122 1.696333 
1 1 1   32   22   19 f   6.3159   0.6069   0.4373   0.0761   0.4925   0.1072   0.3814   0.1079   6.7578   0.7932   5.8740   0.9189 0.8838735 1.213853 
1 1 1   32   22   20 f   3.3743   0.8736   0.1251   0.0779   0.0923   0.1089   0.1596   0.1116   3.0919   1.2118   3.6567   1.2586 -0.5647330 1.747164 
1 1 1   32   22   21 o   4.1327   0.8636   0.2092   0.0766   0.1874   0.1074   0.2317   0.1092   3.9170   1.2313   4.3484   1.2114 -0.4313755 1.727282 
1 1 1   32   22   22 o   2.8676   0.8373   0.0586   0.0783   0.0440   0.1107   0.0732   0.1107   2.7716   1.1683   2.9637   1.1998 -0.1920788 1.674619 
1 1 1   32   22   23 o   3.3640   0.9054   0.1217   0.0850   0.0975   0.1258   0.1420   0.1152   3.2164   1.2887   3.5117   1.2720 -0.2952268 1.810735 
1 1 1   32   22   24 o   3.0293   0.8313   0.0808   0.0745   0.0312   0.1034   0.1343   0.1073   2.6297   1.1196   3.4289   1.2291 -0.7991943 1.662586 
1 1 1   32   22   25 o   2.7420   0.7934   0.0517   0.0703   0.0818   0.0973   0.0187   0.1018   2.9452   1.1470   2.5388   1.0966 0.4064569 1.586865 
1 1 1   32   22   26 o   2.3454   0.7333  -0.0055   0.0683   0.0171   0.0920  -0.0334   0.1020   2.4316   1.0461   2.2592   1.0278 0.1723337 1.466535 
1 1 1   32   22   27 o   2.9136   0.7475   0.0815   0.0588   0.0336   0.0819   0.1326   0.0846   2.4472   1.0167   3.3800   1.0961 -0.9328103 1.495042 
1 1 1   32   22   28 o   2.0811   0.6598  -0.0190   0.0570  -0.0077   0.0790  -0.0314   0.0825   2.1274   0.9408   2.0349   0.9253 0.9246874E-01 1.319600 
1 1 1   32   22   29 o   2.1862   0.6563  -0.0097   0.0543  -0.0767   0.0752   0.0631   0.0784   1.7122   0.8126   2.6602   1.0309 -0.9479848 1.312675 
1 1 1   32   22   30 o   2.3410   0.6867   0.0287   0.0531   0.0427   0.0743   0.0139   0.0760   2.4456   0.9858   2.2364   0.9562 0.2091968 1.373319 
1 1 1   32   22   31 o   1.8792   0.6008  -0.0270   0.0487  -0.0053   0.0685  -0.0491   0.0691   2.0071   0.8833   1.7513   0.8147 0.2558022 1.201593 
1 1 1   32   22   32 o   2.4332   0.6587   0.0492   0.0458   0.0731   0.0649   0.0255   0.0646   2.6714   0.9557   2.1950   0.9068 0.4763160 1.317450 
1 1 1   32   22   33 o   3.0959   0.6407   0.1079   0.0427   0.0860   0.0599   0.1307   0.0611   2.8022   0.9224   3.3895   0.8895 -0.5873590 1.281418 
1 1 1   32   22   34 o   2.0956   0.6068   0.0185   0.0419  -0.0102   0.0586   0.0484   0.0599   1.8268   0.8088   2.3643   0.9049 -0.5375043 1.213670 
1 1 1   32   23    0 o   2.2182   0.9828   0.0556   0.1242   0.0556   0.1242   0.0556   0.1242   2.2182   1.3899   2.2182   1.3899 0.000000 0.000000 
1 1 1   32   23    1 o   7.3049   0.6108   0.5849   0.0889   0.5553   0.1291   0.6116   0.1225   7.0940   0.9102   7.5157   0.8148 -0.4217572 1.221628 
1 1 1   32   23    2 o   7.1812   0.6095   0.5643   0.0871   0.6271   0.1238   0.5027   0.1226   7.6112   0.8134   6.7512   0.9080 0.8600216 1.219045 
1 1 1   32   23    3 o   4.1026   0.9228   0.2087   0.0868   0.2552   0.1235   0.1634   0.1219   4.5085   1.2989   3.6966   1.3113 0.8118944 1.845691 
1 1 1   32   23    4 o   3.5848   0.9454   0.1463   0.0906   0.1302   0.1221   0.1660   0.1350   3.4353   1.2984   3.7343   1.3745 -0.2990351 1.890808 
1 1 1   32   23    5 o   3.3694   0.9041   0.1171   0.0865   0.1718   0.1228   0.0632   0.1218   3.7666   1.3182   2.9723   1.2376 0.7943535 1.808120 
1 1 1   32   23    6 o   2.4567   0.7958  -0.0425   0.0883  -0.0279   0.1264  -0.0564   0.1235   2.5302   1.1491   2.3832   1.1011 0.1470292 1.591528 
1 1 1   32   23    7 o   2.7120   0.8384   0.0175   0.0862   0.0090   0.1211   0.0263   0.1228   2.6598   1.1721   2.7642   1.1991 -0.1043205 1.676815 
1 1 1   32   23    8 o   4.8579   0.8361   0.2879   0.0835   0.1861   0.1168   0.3945   0.1195   3.8925   1.2883   5.8234   1.0661 -1.930873 1.672219 
1 1 1   32   23    9 o   5.4094   0.8212   0.3510   0.0859   0.3585   0.1159   0.3419   0.1279   5.5312   1.0866   5.2876   1.2315 0.2436223 1.642383 
1 1 1   32   23   10 o   2.7528   0.8320   0.0318   0.0821   0.0639   0.1161  -0.0001   0.1160   2.9385   1.2149   2.5671   1.1371 0.3714395 1.664037 
1 1 1   32   23   11 o   2.9150   0.8621   0.0540   0.0851   0.0202   0.1210   0.0870   0.1197   2.7172   1.1847   3.1128   1.2527 -0.3956907 1.724221 
1 1 1   32   23   12 o   7.4618   0.5398   0.5974   0.0805   0.5888   0.1145   0.6057   0.1133   7.4019   0.7738   7.5216   0.7528 -0.1197248 1.079560 
1 1 1   32   23   13 o   2.6361   0.8179   0.0034   0.0850  -0.0526   0.1245   0.0522   0.1162   2.4081   1.1099   2.8640   1.2015 -0.4558814 1.635715 
1 1 1   32   23   14 o   2.6629   0.8190   0.0115   0.0832  -0.0361   0.1183   0.0581   0.1171   2.4176   1.1017   2.9082   1.2123 -0.4906480 1.638083 
1 1 1   32   23   15 o   2.8480   0.8418   0.0302   0.0858  -0.0601   0.1220   0.1188   0.1208   2.3534   1.0900   3.3427   1.2831 -0.9893298 1.683599 
1 1 1   32   23   16 o   3.8714   0.9228   0.1714   0.0876   0.0987   0.1167   0.2655   0.1327   3.1792   1.2517   4.5635   1.3561 -1.384285 1.845511 
1 1 1   32   23   17 o   4.1087   0.8522   0.2081   0.0774   0.1476   0.1131   0.2614   0.1061   3.5539   1.2628   4.6635   1.1448 -1.109601 1.704497 
1 1 1   32   23   18 o   3.7282   0.7860   0.1500   0.0734   0.0294   0.1020   0.2796   0.1057   2.6059   1.1107   4.8505   1.1125 -2.244575 1.572012 
1 1 1   32   23   19 o   4.0045   0.8618   0.1960   0.0751   0.1933   0.1043   0.1989   0.1083   3.9824   1.2061   4.0266   1.2312 -0.4416203E-01 1.723519 
1 1 1   32   23   20 o   3.7773   0.7961   0.1541   0.0734   0.0445   0.0998   0.2830   0.1082   2.6871   1.1195   4.8674   1.1323 -2.180377 1.592298 
1 1 1   32   23   21 o   2.4176   0.7611  -0.0103   0.0749   0.0125   0.1024  -0.0367   0.1098   2.5073   1.0915   2.3280   1.0610 0.1792850 1.522173 
1 1 1   32   23   22 o   3.4321   0.8394   0.1347   0.0696   0.1506   0.1072   0.1231   0.0915   3.5728   1.2334   3.2913   1.1389 0.2814355 1.678807 
1 1 1   32   23   23 o   3.0709   0.7804   0.0969   0.0631   0.1424   0.0904   0.0536   0.0881   3.4846   1.1337   2.6572   1.0727 0.8273749 1.560768 
1 1 1   32   23   24 f   2.6672   0.7407   0.0600   0.0580   0.0466   0.0806   0.0744   0.0836   2.5361   1.0250   2.7983   1.0695 -0.2621324 1.481384 
1 1 1   32   23   25 o   2.2348   0.6811   0.0096   0.0554   0.0210   0.0762  -0.0032   0.0808   2.2913   0.9676   2.1784   0.9587 0.1128507 1.362134 
1 1 1   32   23   26 o   2.4225   0.6899   0.0402   0.0519   0.0584   0.0731   0.0217   0.0738   2.5752   0.9958   2.2698   0.9551 0.3054600 1.379760 
1 1 1   32   23   27 o   5.2594   0.4589   0.2950   0.0473   0.3555   0.0663   0.2325   0.0674   5.8461   0.5675   4.6728   0.7214 1.173277 0.9178163 
1 1 1   32   23   28 o   2.7978   0.6866   0.0836   0.0471   0.0881   0.0660   0.0788   0.0672   2.8488   0.9687   2.7469   0.9734 0.1019130 1.373277 
1 1 1   32   23   29 o   2.1058   0.6332   0.0126   0.0467   0.0165   0.0667   0.0089   0.0654   2.1444   0.9055   2.0673   0.8854 0.7711720E-01 1.266450 
1 1 1   32   23   30 o   1.9789   0.6002  -0.0002   0.0441   0.0304   0.0619  -0.0318   0.0629   2.2056   0.8953   1.7522   0.7998 0.4534491 1.200473 
1 1 1   32   23   31 o   1.7694   0.5591  -0.0306   0.0428   0.0169   0.0600  -0.0798   0.0611   2.0623   0.8642   1.4765   0.7097 0.5858513 1.118253 
1 1 1   32   24    0 o   1.8437   0.8562   0.0079   0.1081   0.0079   0.1081   0.0079   0.1081   1.8437   1.2109   1.8437   1.2109 0.000000 0.000000 
1 1 1   32   24    1 o   7.3453   0.5085   0.5746   0.0745   0.5286   0.1047   0.6218   0.1061   7.0312   0.7447   7.6594   0.6927 -0.6282158 1.017053 
1 1 1   32   24    2 o   2.8902   0.8354   0.0627   0.0773   0.0343   0.1105   0.0899   0.1083   2.7092   1.1554   3.0713   1.2070 -0.3621049 1.670876 
1 1 1   32   24    3 o   2.3659   0.7528  -0.0245   0.0755  -0.0592   0.1068   0.0103   0.1067   2.1951   1.0179   2.5367   1.1093 -0.3415618 1.505575 
1 1 1   32   24    4 o   2.3534   0.7524  -0.0281   0.0764  -0.0052   0.1079  -0.0512   0.1080   2.4633   1.0933   2.2435   1.0340 0.2197628 1.504819 
1 1 1   32   24    5 o   2.5723   0.8019   0.0038   0.0806  -0.0077   0.1114   0.0165   0.1166   2.4839   1.1060   2.6606   1.1616 -0.1766498 1.603891 
1 1 1   32   24    6 o   5.0131   0.8130   0.3034   0.0798   0.2744   0.1177   0.3281   0.1085   4.7212   1.2331   5.3051   1.0599 -0.5838652 1.625974 
1 1 1   32   24    7 o   5.7841   0.6668   0.3755   0.0754   0.3972   0.1064   0.3535   0.1069   6.0159   0.8840   5.5523   0.9986 0.4635057 1.333623 
1 1 1   32   24    8 f   6.5777   0.5607   0.4666   0.0737   0.4522   0.1040   0.4812   0.1045   6.4684   0.8042   6.6869   0.7815 -0.2185044 1.121374 
1 1 1   32   24    9 o   3.0194   0.8531   0.0816   0.0777   0.0849   0.1043   0.0775   0.1164   3.0108   1.1842   3.0280   1.2284 -0.1719141E-01 1.706229 
1 1 1   32   24   10 o   3.7617   0.8080   0.1548   0.0772   0.0280   0.1087   0.2841   0.1098   2.6563   1.1399   4.8672   1.1455 -2.210874 1.616006 
1 1 1   32   24   11 o   6.2239   0.5995   0.4247   0.0737   0.3535   0.1044   0.4954   0.1040   5.6531   0.9231   6.7947   0.7652 -1.141651 1.199003 
1 1 1   32   24   12 o   3.6991   0.8561   0.1611   0.0750   0.1122   0.1047   0.2125   0.1074   3.2331   1.2064   4.1651   1.2150 -0.9320061 1.712190 
1 1 1   32   24   13 o   3.6515   0.8429   0.1543   0.0735   0.0980   0.1017   0.2158   0.1062   3.1018   1.1812   4.2012   1.2028 -1.099427 1.685821 
1 1 1   32   24   14 o   4.6690   0.8050   0.2623   0.0751   0.3051   0.1061   0.2196   0.1062   5.0980   1.0746   4.2400   1.1988 0.8580122 1.609931 
1 1 1   32   24   15 o   6.7006   0.5678   0.4834   0.0757   0.4225   0.1042   0.5516   0.1102   6.2338   0.8359   7.1673   0.7686 -0.9335060 1.135547 
1 1 1   32   24   16 o   2.6499   0.7994   0.0216   0.0765  -0.0267   0.1064   0.0734   0.1102   2.3376   1.0589   2.9622   1.1979 -0.6245508 1.598868 
1 1 1   32   24   17 o   3.2553   0.8655   0.1134   0.0766   0.1189   0.1060   0.1074   0.1109   3.2932   1.2171   3.2173   1.2309 0.7589149E-01 1.731027 
1 1 1   32   24   18 o   2.3556   0.7305   0.0027   0.0658   0.0030   0.0916   0.0025   0.0946   2.3412   1.0258   2.3699   1.0402 -0.2866721E-01 1.460932 
1 1 1   32   24   19 o   2.5711   0.7461   0.0433   0.0615   0.0345   0.0853   0.0529   0.0887   2.4869   1.0356   2.6554   1.0743 -0.1685016 1.492177 
1 1 1   32   24   20 o   2.6188   0.7320   0.0465   0.0602   0.0977   0.0838  -0.0079   0.0865   3.0202   1.0859   2.2174   0.9821 0.8028090 1.464097 
1 1 1   32   24   21 o   3.3211   0.7442   0.1275   0.0554   0.1236   0.0824   0.1307   0.0748   3.2822   1.0821   3.3600   1.0221 -0.7780004E-01 1.488495 
1 1 1   32   24   22 o   4.1080   0.6022   0.1913   0.0504   0.0878   0.0699   0.3034   0.0727   2.8593   0.9949   5.3567   0.6787 -2.497395 1.204407 
1 1 1   32   24   23 o   2.3664   0.6757   0.0371   0.0500   0.0542   0.0698   0.0191   0.0716   2.5092   0.9726   2.2235   0.9383 0.2857137 1.351400 
1 1 1   32   24   24 o   2.0740   0.6334  -0.0050   0.0505   0.0377   0.0688  -0.0549   0.0743   2.3481   0.9480   1.7999   0.8402 0.5481964 1.266780 
1 1 1   32   24   25 o   2.3998   0.6660   0.0463   0.0467   0.0490   0.0653   0.0435   0.0667   2.4195   0.9403   2.3800   0.9434 0.3946900E-01 1.331972 
1 1 1   32   24   26 o   2.2719   0.6351   0.0325   0.0446   0.0666   0.0630  -0.0016   0.0630   2.5882   0.9404   1.9555   0.8538 0.6327410 1.270199 
1 1 1   32   24   27 o   2.3433   0.6414   0.0454   0.0429   0.0364   0.0603   0.0545   0.0610   2.2464   0.8950   2.4402   0.9190 -0.1937721 1.282796 
1 1 1   32   24   28 o   2.0183   0.5958   0.0092   0.0416  -0.0234   0.0583   0.0433   0.0595   1.7298   0.7837   2.3068   0.8976 -0.5769881 1.191520 
1 1 1   32   25    0 o   1.7504   0.8190  -0.0002   0.1014  -0.0002   0.1014  -0.0002   0.1014   1.7504   1.1582   1.7504   1.1582 0.000000 0.000000 
1 1 1   32   25    1 o   2.7169   0.7980   0.0416   0.0728   0.0833   0.1033   0.0005   0.1026   2.9925   1.1779   2.4413   1.0769 0.5511096 1.595932 
1 1 1   32   25    2 o   3.1383   0.8251   0.1002   0.0715   0.0532   0.1029   0.1440   0.0994   2.7722   1.1447   3.5044   1.1887 -0.7322118 1.650288 
1 1 1   32   25    3 o   2.9136   0.8048   0.0725   0.0701   0.1173   0.0992   0.0279   0.0989   3.2585   1.1804   2.5687   1.0943 0.6898143 1.609661 
1 1 1   32   25    4 o   4.6471   0.7742   0.2554   0.0709   0.2291   0.0981   0.2841   0.1026   4.3781   1.1165   4.9160   1.0728 -0.5378680 1.548369 
1 1 1   32   25    5 o   2.7487   0.8072   0.0454   0.0740   0.0802   0.1047   0.0108   0.1046   2.9784   1.1818   2.5191   1.0999 0.4592471 1.614457 
1 1 1   32   25    6 o   3.2899   0.8418   0.1095   0.0754   0.1832   0.1086   0.0409   0.1048   3.8756   1.2407   2.7042   1.1381 1.171469 1.683633 
1 1 1   32   25    7 o   3.7661   0.7992   0.1581   0.0726   0.0577   0.1000   0.2696   0.1054   2.7808   1.1353   4.7514   1.1251 -1.970614 1.598353 
1 1 1   32   25    8 o   2.6296   0.7931   0.0043   0.0781  -0.0785   0.1083   0.0942   0.1129   2.1321   1.0000   3.1272   1.2312 -0.9951556 1.586177 
1 1 1   32   25    9 o   5.1768   0.7069   0.3116   0.0708   0.3772   0.0978   0.2394   0.1026   5.8941   0.8293   4.4595   1.1450 1.434630 1.413773 
1 1 1   32   25   10 o   2.3198   0.7285  -0.0119   0.0685  -0.0399   0.0974   0.0154   0.0963   2.1752   0.9938   2.4643   1.0653 -0.2890730 1.456949 
1 1 1   32   25   11 o   3.5318   0.8106   0.1467   0.0655   0.1344   0.0911   0.1598   0.0943   3.4029   1.1381   3.6607   1.1545 -0.2577405 1.621147 
1 1 1   32   25   12 o   2.9729   0.7976   0.0880   0.0654   0.0798   0.0924   0.0964   0.0927   2.8992   1.1201   3.0465   1.1358 -0.1473436 1.595215 
1 1 1   32   25   13 o   2.1314   0.6812  -0.0252   0.0619  -0.0214   0.0885  -0.0288   0.0865   2.1637   0.9738   2.0992   0.9527 0.6448436E-01 1.362351 
1 1 1   32   25   14 o   4.2559   0.6902   0.2092   0.0576   0.2269   0.0819   0.1920   0.0811   4.4518   0.9483   4.0601   1.0032 0.3916907 1.380489 
1 1 1   32   25   15 o   4.9928   0.5489   0.2681   0.0548   0.2702   0.0765   0.2659   0.0785   5.0194   0.7616   4.9662   0.7908 0.5323315E-01 1.097880 
1 1 1   32   25   16 o   2.5082   0.7131   0.0458   0.0548   0.0331   0.0765   0.0592   0.0787   2.3889   0.9866   2.6275   1.0298 -0.2385874 1.426167 
1 1 1   32   25   17 o   3.3262   0.7015   0.1217   0.0537   0.0629   0.0737   0.1880   0.0783   2.6240   1.0038   4.0285   0.9803 -1.404418 1.403038 
1 1 1   32   25   18 o   2.3714   0.6805   0.0268   0.0532   0.0744   0.0750  -0.0214   0.0755   2.7457   1.0217   1.9972   0.8991 0.7484212 1.360960 
1 1 1   32   25   19 o   2.3274   0.6530   0.0170   0.0509   0.0897   0.0726  -0.0534   0.0715   2.8903   1.0135   1.7644   0.8237 1.125914 1.306059 
1 1 1   32   25   20 o   3.1309   0.6978   0.1112   0.0501   0.0808   0.0730   0.1382   0.0688   2.7997   1.0125   3.4621   0.9603 -0.6624143 1.395511 
1 1 1   32   25   21 o   1.8674   0.5984  -0.0272   0.0485  -0.0158   0.0661  -0.0405   0.0715   1.9007   0.8489   1.8340   0.8437 0.6671846E-01 1.196856 
1 1 1   32   25   22 o   2.2019   0.6456   0.0198   0.0477  -0.0091   0.0673   0.0489   0.0677   1.9641   0.8686   2.4398   0.9554 -0.4757122 1.291216 
1 1 1   32   25   23 f   2.0814   0.6234   0.0046   0.0465  -0.0309   0.0645   0.0430   0.0672   1.7824   0.8125   2.3804   0.9458 -0.5980021 1.246835 
1 1 1   32   25   24 o   2.5684   0.6552   0.0658   0.0433   0.0575   0.0610   0.0742   0.0613   2.4730   0.9217   2.6638   0.9315 -0.1907640 1.310388 
1 1 1   32   26    0 o   2.9678   0.9514   0.1395   0.0856   0.1395   0.0856   0.1395   0.0856   2.9678   1.3454   2.9678   1.3454 0.000000 0.000000 
1 1 1   32   26    1 o   2.3094   0.6998  -0.0055   0.0617   0.0627   0.0875  -0.0728   0.0870   2.7254   1.0804   1.8933   0.8897 0.8321308 1.399591 
1 1 1   32   26    2 o   3.2418   0.7822   0.1192   0.0610   0.1129   0.0868   0.1254   0.0857   3.1795   1.1089   3.3042   1.1034 -0.1247110 1.564312 
1 1 1   32   26    3 o   3.7677   0.7234   0.1684   0.0607   0.0842   0.0886   0.2427   0.0832   2.9167   1.1050   4.6186   0.9338 -1.701933 1.446702 
1 1 1   32   26    4 o   2.0415   0.6590  -0.0539   0.0624  -0.1200   0.0889   0.0104   0.0877   1.7392   0.8406   2.3438   1.0151 -0.6045915 1.317958 
1 1 1   32   26    5 o   2.4138   0.7253   0.0226   0.0612   0.0161   0.0874   0.0290   0.0857   2.3777   1.0213   2.4499   1.0300 -0.7218480E-01 1.450505 
1 1 1   32   26    6 o   2.3806   0.7261   0.0139   0.0629   0.0134   0.0876   0.0144   0.0904   2.3629   1.0190   2.3982   1.0346 -0.3528380E-01 1.452124 
1 1 1   32   26    7 o   2.4140   0.7110   0.0294   0.0574   0.0493   0.0807   0.0089   0.0818   2.5596   1.0291   2.2683   0.9812 0.2912657 1.421939 
1 1 1   32   26    8 f   2.1759   0.6826  -0.0096   0.0593  -0.0052   0.0830  -0.0142   0.0847   2.1929   0.9679   2.1588   0.9627 0.3413534E-01 1.365139 
1 1 1   32   26    9 o   2.9212   0.7556   0.0882   0.0582   0.1048   0.0806   0.0701   0.0841   3.0800   1.0690   2.7625   1.0682 0.3174508 1.511229 
1 1 1   32   26   10 o   5.0230   0.5461   0.2711   0.0548   0.2796   0.0777   0.2627   0.0774   5.1063   0.7610   4.9397   0.7835 0.1665754 1.092250 
1 1 1   32   26   11 o   3.1687   0.7205   0.1121   0.0540   0.1533   0.0757   0.0693   0.0771   3.6275   1.0079   2.7099   1.0297 0.9176080 1.440934 
1 1 1   32   26   12 o   2.5585   0.6985   0.0428   0.0547  -0.0139   0.0758   0.1043   0.0789   2.0469   0.9116   3.0701   1.0586 -1.023177 1.396998 
1 1 1   32   26   13 o   5.4671   0.4553   0.3154   0.0496   0.3396   0.0692   0.2900   0.0711   5.6976   0.6072   5.2366   0.6786 0.4609766 0.9105657 
1 1 1   32   26   14 o   1.8813   0.6068  -0.0431   0.0517  -0.0850   0.0719   0.0020   0.0745   1.6281   0.7795   2.1344   0.9302 -0.5063668 1.213590 
1 1 1   32   26   15 o   5.8121   0.4031   0.3506   0.0468   0.3763   0.0681   0.3275   0.0644   6.0154   0.5658   5.6087   0.5742 0.4066896 0.8061244 
1 1 1   32   26   16 o   2.1293   0.6448   0.0099   0.0491   0.0193   0.0696   0.0006   0.0693   2.2011   0.9267   2.0576   0.8969 0.1434779 1.289654 
1 1 1   32   26   17 o   2.1874   0.6433   0.0197   0.0473   0.0443   0.0667  -0.0051   0.0670   2.3875   0.9444   1.9872   0.8738 0.4003116 1.286665 
1 1 1   32   26   18 o   5.2765   0.4171   0.2895   0.0439   0.2733   0.0600   0.3083   0.0646   5.1189   0.5859   5.4341   0.5939 -0.3151674 0.8342965 
1 1 1   32   26   19 o   2.3128   0.6446   0.0284   0.0486  -0.0355   0.0730   0.0794   0.0652   1.8828   0.8603   2.7427   0.9602 -0.8598744 1.289278 
1 1 1   32   27    0 o   1.8568   0.7953   0.0433   0.0754   0.0433   0.0754   0.0433   0.0754   1.8568   1.1247   1.8568   1.1247 0.000000 0.000000 
1 1 1   32   27    1 o   2.1865   0.6583   0.0142   0.0506   0.0205   0.0711   0.0077   0.0720   2.2294   0.9378   2.1435   0.9241 0.8599305E-01 1.316617 
1 1 1   32   27    2 o   2.2630   0.6626   0.0243   0.0497   0.0479   0.0703   0.0009   0.0702   2.4546   0.9700   2.0715   0.9028 0.3830612 1.325163 
1 1 1   32   27    3 f   2.1160   0.6473   0.0026   0.0511   0.0252   0.0703  -0.0226   0.0742   2.2589   0.9404   1.9731   0.8897 0.2857815 1.294602 
1 1 1   32   27    4 o   2.8810   0.7191   0.0870   0.0553   0.0259   0.0890   0.1254   0.0706   2.4604   1.0426   3.3016   0.9906 -0.8412621 1.438143 
1 1 1   32   27    5 o   1.8695   0.6068  -0.0394   0.0520  -0.0351   0.0737  -0.0438   0.0735   1.8946   0.8651   1.8444   0.8511 0.5014765E-01 1.213534 
1 1 1   32   27    6 o   2.9423   0.6733   0.0765   0.0520   0.1702   0.0774  -0.0002   0.0701   3.8219   1.0012   2.0627   0.9006 1.759186 1.346604 
1 1 1   32   27    7 o   3.6589   0.6759   0.1533   0.0499   0.1407   0.0672   0.1688   0.0744   3.4991   0.9402   3.8188   0.9714 -0.3197103 1.351868 
1 1 1   32   27    8 o   2.5250   0.6817   0.0574   0.0479   0.0586   0.0658   0.0561   0.0699   2.5225   0.9535   2.5275   0.9746 -0.4969597E-02 1.363449 
1 1 1   32   27    9 o   2.7159   0.6791   0.0749   0.0480   0.1054   0.0651   0.0386   0.0710   3.0540   0.9589   2.3778   0.9618 0.6761758 1.358192 
1 1 1   32   27   10 o   2.3365   0.6439   0.0428   0.0439   0.0603   0.0617   0.0249   0.0625   2.5084   0.9280   2.1645   0.8928 0.3438413 1.287747 
1 1 1   32   27   11 o   2.1797   0.6217   0.0252   0.0430  -0.0035   0.0597   0.0562   0.0620   1.8931   0.8286   2.4663   0.9272 -0.5731860 1.243495 
1 1 1   32   27   12 o   2.1892   0.6399   0.0243   0.0455   0.0332   0.0675   0.0169   0.0617   2.2948   0.9342   2.0837   0.8747 0.2110848 1.279811 
1 1 1   33    1    0 o   67.211   1.1335   45.298   2.1520   45.298   2.1520   45.298   2.1520   67.211   1.6029   67.211   1.6029 0.000000 0.000000 
1 1 1   33    1    1 f   12.155   2.9590   1.3658   0.8720   1.3415   1.2233   1.3909   1.2432   12.070   4.1666   12.240   4.2027 -0.1705208 5.918010 
1 1 1   33    1    2 o   20.393   2.1392   4.1898   0.8724   4.2726   1.2449   4.1099   1.2228   20.591   3.0230   20.195   3.0275 0.3960514 4.278306 
1 1 1   33    1    3 o   32.351   1.5227   10.515   0.9840   10.666   1.3635   10.350   1.4215   32.598   2.0913   32.104   2.2139 0.4937477 3.045498 
1 1 1   33    1    4 o  106.710   0.9030  114.025   1.9271  112.154   2.7165  115.920   2.7342  105.828   1.2834  107.592   1.2706 -1.763664 1.806017 
1 1 1   33    1    5 o   48.900   1.0554   23.945   1.0319   23.283   1.4395   24.643   1.4799   48.206   1.4930   49.594   1.4921 -1.387978 2.110784 
1 1 1   33    1    6 o  149.992   1.0255  225.281   3.0754  221.131   4.2827  229.699   4.4190  148.568   1.4413  151.415   1.4592 -2.847672 2.051057 
1 1 1   33    1    7 o   22.621   2.1433   5.1252   0.9649   4.4717   1.3116   5.8964   1.4247   21.054   3.1147   24.188   2.9451 -3.133690 4.286600 
1 1 1   33    1    8 o   41.790   1.0991   17.540   0.9166   16.699   1.3191   18.326   1.2745   40.815   1.6160   42.765   1.4901 -1.950108 2.198127 
1 1 1   33    1    9 f   65.599   0.8443   43.024   1.1053   44.040   1.6261   42.151   1.5068   66.315   1.2261   64.882   1.1612 1.433128 1.688657 
1 1 1   33    1   10 o   30.018   1.3937   9.0373   0.8358   9.2040   1.2142   8.8872   1.1523   30.278   2.0050   29.757   1.9362 0.5217876 2.787333 
1 1 1   33    1   11 o   13.001   2.5375   1.7480   0.7079   1.0986   1.0043   2.3889   0.9978   10.929   3.7750   15.074   3.3919 -4.144950 5.075010 
1 1 1   33    1   12 o  117.630   0.8024  138.564   1.8874  138.096   2.6911  139.017   2.6479  117.433   1.1458  117.827   1.1236 -0.3941269 1.604789 
1 1 1   33    1   13 o  127.469   0.8448  162.815   2.1515  160.879   3.1047  164.603   2.9843  126.735   1.2249  128.203   1.1639 -1.468361 1.689685 
1 1 1   33    1   14 o   79.918   0.7369   63.933   1.1774   64.482   1.6891   63.415   1.6422   80.251   1.0524   79.586   1.0317 0.6646423 1.473761 
1 1 1   33    1   15 o   89.536   0.7365   80.228   1.3181   81.457   1.8993   79.086   1.8308   90.196   1.0529   88.876   1.0300 1.319931 1.472904 
1 1 1   33    1   16 o   41.688   0.9358   17.449   0.7782   16.080   1.1037   18.803   1.0975   40.055   1.3778   43.321   1.2667 -3.266579 1.871574 
1 1 1   33    1   17 o   71.244   0.7291   50.833   1.0387   50.037   1.4736   51.619   1.4645   70.689   1.0423   71.800   1.0198 -1.110954 1.458227 
1 1 1   33    1   18 o   12.796   2.4527   1.7127   0.6552   1.2726   0.9268   2.1524   0.9263   11.303   3.6254   14.288   3.3046 -2.985367 4.905461 
1 1 1   33    1   19 f   48.760   0.7915   23.820   0.7718   23.955   1.0878   23.682   1.0953   48.901   1.1122   48.620   1.1264 0.2804184 1.582971 
1 1 1   33    1   20 o   9.1390   2.4122   0.6241   0.6013   0.3612   0.8502   0.8873   0.8505   8.3817   3.3532   9.8962   3.4686 -1.514487 4.824458 
1 1 1   33    1   21 o   48.520   0.7585   23.583   0.7357   24.498   1.0474   22.692   1.0337   49.450   1.0591   47.590   1.0860 1.859795 1.516950 
1 1 1   33    1   22 o   28.983   1.0566   8.4278   0.6120   7.9685   0.8555   8.9091   0.8758   28.173   1.5183   29.793   1.4699 -1.620003 2.113243 
1 1 1   33    1   23 o   9.1437   2.2700   0.6405   0.5574   0.0387   0.7910   1.2343   0.7857   7.3348   3.1085   10.953   3.3089 -3.617684 4.539989 
1 1 1   33    1   24 o   11.089   2.2915   1.2794   0.5431   1.4550   0.7612   1.0974   0.7751   11.746   3.1675   10.432   3.3124 1.313909 4.583091 
1 1 1   33    1   25 o   27.854   1.0154   7.7975   0.5653   7.5139   0.8006   8.0796   0.7984   27.347   1.4639   28.362   1.4074 -1.015778 2.030732 
1 1 1   33    1   26 o   35.806   0.8168   12.838   0.5843   13.425   0.8503   12.313   0.8043   36.579   1.1622   35.033   1.1479 1.545933 1.633531 
1 1 1   33    1   27 o   9.8985   2.1684   0.9599   0.4914   1.3979   0.7145   0.5667   0.6769   11.475   3.0574   8.3224   3.0756 3.152146 4.336717 
1 1 1   33    1   28 f   25.001   0.9937   6.2925   0.4964   6.0748   0.7083   6.5026   0.6960   24.572   1.4412   25.430   1.3684 -0.8580875 1.987389 
1 1 1   33    1   29 o   8.5663   2.0356   0.6426   0.4363   1.0775   0.6309   0.2440   0.6039   10.133   2.9408   6.9991   2.8153 3.134276 4.071149 
1 1 1   33    1   30 o   19.247   1.1652   3.7591   0.4461   3.4527   0.6467   4.0374   0.6162   18.483   1.7495   20.011   1.5396 -1.527634 2.330487 
1 1 1   33    1   31 o   13.882   1.8207   2.0081   0.4931   1.7023   0.6799   2.3474   0.7161   12.615   2.7702   15.149   2.3634 -2.533781 3.641411 
1 1 1   33    1   32 o   33.004   0.7903   10.959   0.5213   11.032   0.7263   10.882   0.7488   33.120   1.0964   32.888   1.1384 0.2319412 1.580566 
1 1 1   33    1   33 o   24.626   0.9346   6.1276   0.4596   6.3504   0.6410   5.8918   0.6594   25.095   1.2771   24.157   1.3648 0.9375877 1.869150 
1 1 1   33    1   34 o   20.058   1.0399   4.0450   0.4125   3.8895   0.5399   4.2632   0.6394   19.614   1.3763   20.503   1.5593 -0.8889694 2.079831 
1 1 1   33    1   35 o   17.774   1.0020   3.2166   0.3540   3.0434   0.5219   3.3641   0.4817   17.313   1.5072   18.235   1.3208 -0.9214191 2.004048 
1 1 1   33    1   36 o   26.752   0.6830   7.1802   0.3625   7.4176   0.5523   7.0006   0.4805   27.128   1.0180   26.375   0.9108 0.7529812 1.365993 
1 1 1   33    1   37 o   15.267   1.1370   2.3820   0.3452   2.3807   0.5162   2.3830   0.4642   15.245   1.6930   15.288   1.5182 -0.4272938E-01 2.273961 
1 1 1   33    1   38 o   14.244   1.0672   2.0700   0.3034   2.0234   0.4145   2.1238   0.4454   14.079   1.4720   14.410   1.5455 -0.3303976 2.134353 
1 1 1   33    1   39 o   15.222   0.9662   2.4300   0.2853   2.7439   0.3778   2.0137   0.4351   16.443   1.1490   14.001   1.5538 2.441824 1.932464 
1 1 1   33    1   40 o   12.382   1.1580   1.6041   0.2811   1.6883   0.3695   1.4884   0.4331   12.820   1.4412   11.944   1.8130 0.8750582 2.316008 
1 1 1   33    1   41 o   5.1077   1.4992   0.1028   0.2507   0.0897   0.3391   0.1185   0.3722   4.9615   2.0652   5.2539   2.1737 -0.2924047 2.998359 
1 1 1   33    1   42 o   5.9756   1.5573   0.3261   0.2470   0.2713   0.3512   0.3799   0.3474   5.7301   2.1914   6.2211   2.2132 -0.4909964 3.114533 
1 1 1   33    1   43 o   5.0909   1.4696   0.1255   0.2409   0.0059   0.3382   0.2487   0.3433   4.6151   1.9961   5.5666   2.1574 -0.9514637 2.939117 
1 1 1   33    1   44 o   5.1389   1.3906   0.1713   0.2148   0.3890   0.3028  -0.0492   0.3047   6.0836   2.0747   4.1943   1.8523 1.889303 2.781287 
1 1 1   33    1   45 o   4.3356   1.3297   0.0074   0.2150   0.0630   0.2923  -0.0582   0.3175   4.4623   1.8903   4.2090   1.8707 0.2532711 2.659476 
1 1 1   33    1   46 o   12.544   0.7426   1.6242   0.1846   1.5919   0.2441   1.6674   0.2821   12.425   0.9822   12.662   1.1141 -0.2364988 1.485215 
1 1 1   33    1   47 o   5.8967   1.2348   0.3879   0.1592   0.2777   0.2163   0.5182   0.2353   5.0896   1.7524   6.7038   1.7400 -1.614239 2.469557 
1 1 1   33    1   48 o   5.1088   1.1581   0.2783   0.1508   0.4573   0.2047   0.0660   0.2230   6.2889   1.6184   3.9287   1.6570 2.360153 2.316221 
1 1 1   33    1   49 o   13.967   0.4864   1.9870   0.1348   1.9085   0.1786   2.0910   0.2056   13.665   0.6536   14.270   0.7204 -0.6052685 0.9727244 
1 1 1   33    1   50 o   3.6759   1.0685   0.0863   0.1267   0.1157   0.1725   0.0518   0.1868   3.7984   1.5135   3.5533   1.5086 0.2450402 2.136926 
1 1 1   33    1   51 o   5.4879   1.0207   0.3553   0.1135   0.3547   0.1594   0.3560   0.1617   5.4863   1.4360   5.4895   1.4509 -0.3113747E-02 2.041329 
1 1 1   33    1   52 o   4.0439   0.9808   0.1752   0.0969   0.1164   0.1284   0.2530   0.1478   3.4871   1.3275   4.6008   1.4442 -1.113700 1.961630 
1 1 1   33    1   53 o   5.0354   0.8913   0.3014   0.0894   0.2743   0.1206   0.3344   0.1331   4.7898   1.2473   5.2809   1.2736 -0.4911089 1.782607 
1 1 1   33    1   54 o   3.4716   0.9187   0.1344   0.0860   0.1321   0.1205   0.1367   0.1227   3.4508   1.2931   3.4924   1.3055 -0.4158854E-01 1.837499 
1 1 1   33    1   55 f   7.8928   0.4737   0.6485   0.0741   0.5929   0.0970   0.7264   0.1148   7.5072   0.6459   8.2785   0.6931 -0.7712698 0.9473734 
1 1 1   33    1   56 o   4.1745   0.8501   0.2139   0.0786   0.1391   0.1131   0.2836   0.1093   3.4828   1.2603   4.8663   1.1412 -1.383490 1.700208 
1 1 1   33    1   57 o   2.5297   0.7525   0.0182   0.0657  -0.0274   0.0867   0.0798   0.1007   2.1086   0.9556   2.9508   1.1627 -0.8421314 1.504971 
1 1 1   33    1   58 o   3.7880   0.7802   0.1729   0.0642   0.1324   0.0961   0.2055   0.0863   3.3898   1.1678   4.1863   1.0350 -0.7965128 1.560463 
1 1 1   33    1   59 o   2.8238   0.7945   0.0218   0.0727   0.1575   0.1164  -0.0649   0.0931   3.6408   1.2825   2.0068   0.9382 1.634022 1.589017 
1 1 1   33    1   60 o   2.2889   0.7210  -0.0159   0.0679  -0.0521   0.0983   0.0170   0.0938   2.1281   0.9829   2.4497   1.0552 -0.3215568 1.442051 
1 1 1   33    1   61 o   2.8408   0.7640   0.0781   0.0601   0.0755   0.0866   0.0805   0.0834   2.8270   1.0862   2.8546   1.0746 -0.2765179E-01 1.527948 
1 1 1   33    1   62 o   2.5166   0.7457   0.0334   0.0625   0.0312   0.0820   0.0364   0.0965   2.4295   1.0137   2.6037   1.0938 -0.1742613 1.491303 
1 1 1   33    1   63 o   1.7392   0.5745  -0.0563   0.0499  -0.0427   0.0691  -0.0711   0.0722   1.7861   0.8247   1.6924   0.8000 0.9367085E-01 1.148949 
1 1 1   33    2    0 o   75.474   0.9141   57.060   1.9502   57.060   1.9502   57.060   1.9502   75.474   1.2928   75.474   1.2928 0.000000 0.000000 
1 1 1   33    2    1 o   57.448   0.9105   33.055   1.0461   32.618   1.4750   33.496   1.4838   57.066   1.2923   57.829   1.2829 -0.7634506 1.820969 
1 1 1   33    2    2 o   43.596   1.1677   19.058   1.0161   19.074   1.3937   19.039   1.4846   43.620   1.5975   43.572   1.7036 0.4715347E-01 2.335420 
1 1 1   33    2    3 o   61.437   0.9285   37.852   1.1395   38.974   1.5880   36.662   1.6360   62.379   1.2728   60.494   1.3522 1.884697 1.857027 
1 1 1   33    2    4 o   73.137   0.9269   53.426   1.3433   52.474   1.7754   54.700   2.0544   72.385   1.2264   73.888   1.3902 -1.503578 1.853827 
1 1 1   33    2    5 o   52.643   0.9695   27.768   1.0207   28.234   1.4426   27.302   1.4442   53.086   1.3588   52.201   1.3833 0.8849449 1.939049 
1 1 1   33    2    6 o   51.194   0.9567   26.210   0.9786   27.602   1.4190   24.947   1.3515   52.489   1.3517   49.900   1.3542 2.589008 1.913387 
1 1 1   33    2    7 o  106.715   0.8882  114.040   1.8943  113.320   2.6243  114.823   2.7373  106.367   1.2336  107.064   1.2783 -0.6967010 1.776475 
1 1 1   33    2    8 o   27.300   1.4769   7.4845   0.8052   7.5453   1.1733   7.4304   1.1070   27.401   2.1409   27.198   2.0351 0.2030029 2.953875 
1 1 1   33    2    9 f   36.209   1.0719   13.142   0.7759   13.207   1.1131   13.080   1.0823   36.295   1.5334   36.122   1.4981 0.1728821 2.143705 
1 1 1   33    2   10 o   26.764   1.3873   7.2315   0.7383   6.4213   1.0544   8.0106   1.0340   25.279   2.0856   28.250   1.8300 -2.971342 2.774669 
1 1 1   33    2   11 o   51.427   0.8331   26.496   0.8565   25.507   1.2096   27.491   1.2128   50.463   1.1985   52.391   1.1575 -1.927925 1.666217 
1 1 1   33    2   12 o   65.482   0.7485   42.912   0.9798   43.606   1.4123   42.269   1.3605   65.990   1.0701   64.973   1.0470 1.017609 1.497098 
1 1 1   33    2   13 o   48.793   0.8443   23.839   0.8237   24.333   1.1793   23.369   1.1510   49.286   1.1964   48.300   1.1915 0.9855080 1.688514 
1 1 1   33    2   14 o  109.253   0.7614  119.547   1.6635  118.415   2.3617  120.661   2.3434  108.738   1.0860  109.767   1.0674 -1.029099 1.522753 
1 1 1   33    2   15 o   48.782   0.8428   23.781   0.8192   24.519   1.2196   23.174   1.1057   49.467   1.2328   48.097   1.1495 1.369507 1.685525 
1 1 1   33    2   16 o   60.294   0.7527   36.410   0.9076   37.000   1.2880   35.828   1.2791   60.780   1.0595   59.808   1.0694 0.9712486 1.505363 
1 1 1   33    2   17 o   33.442   1.0086   11.229   0.6736   10.957   0.9718   11.481   0.9345   33.048   1.4703   33.835   1.3810 -0.7867699 2.017133 
1 1 1   33    2   18 o   73.959   0.6897   54.786   1.0201   53.934   1.4431   55.637   1.4420   73.383   0.9833   74.535   0.9673 -1.151703 1.379348 
1 1 1   33    2   19 o   38.791   0.9095   15.089   0.7018   15.089   1.0484   15.090   0.9447   38.785   1.3515   38.798   1.2175 -0.1281357E-01 1.819067 
1 1 1   33    2   20 o   71.904   0.6693   51.760   0.9620   52.494   1.3855   51.077   1.3367   72.395   0.9569   71.414   0.9359 0.9814301 1.338505 
1 1 1   33    2   21 o   62.620   0.6622   39.278   0.8291   38.128   1.1694   40.440   1.1757   61.697   0.9477   63.542   0.9251 -1.845104 1.324363 
1 1 1   33    2   22 o   24.429   1.1533   5.9806   0.5624   6.5028   0.8198   5.5161   0.7731   25.435   1.6115   23.423   1.6504 2.012106 2.306633 
1 1 1   33    2   23 o   9.9936   2.2646   0.9852   0.5254   0.6647   0.7529   1.2892   0.7334   8.8991   3.2488   11.088   3.1557 -2.188908 4.529146 
1 1 1   33    2   24 o   33.397   0.8561   11.172   0.5712   11.648   0.8328   10.749   0.7848   34.067   1.2223   32.727   1.1991 1.339733 1.712204 
1 1 1   33    2   25 o   53.888   0.6447   29.093   0.6944   29.404   1.0011   28.805   0.9641   54.163   0.9242   53.612   0.8992 0.5510025 1.289409 
1 1 1   33    2   26 o   51.288   0.6342   26.359   0.6500   26.508   0.9400   26.223   0.8997   51.423   0.9139   51.152   0.8795 0.2718887 1.268375 
1 1 1   33    2   27 o   41.243   0.6893   17.076   0.5654   16.898   0.8430   17.221   0.7622   41.042   1.0270   41.444   0.9196 -0.4025040 1.378518 
1 1 1   33    2   28 o   12.981   1.7603   1.7692   0.4396   1.8388   0.6492   1.7103   0.5974   13.209   2.5481   12.754   2.4294 0.4557676 3.520637 
1 1 1   33    2   29 o   17.672   1.1897   3.1411   0.4194   3.4613   0.6170   2.8661   0.5717   18.507   1.6670   16.838   1.6977 1.669638 2.379329 
1 1 1   33    2   30 o   33.573   0.6984   11.325   0.4687   11.025   0.6660   11.620   0.6597   33.129   1.0052   34.017   0.9697 -0.8877335 1.396717 
1 1 1   33    2   31 o   28.882   0.7518   8.3654   0.4322   8.6104   0.6475   8.1687   0.5803   29.255   1.1067   28.508   1.0178 0.7469997 1.503570 
1 1 1   33    2   32 o   25.094   0.7714   6.3410   0.3852   6.2996   0.5730   6.3752   0.5203   25.010   1.1456   25.177   1.0333 -0.1662903 1.542762 
1 1 1   33    2   33 o   6.7088   1.8933   0.2039   0.3980  -0.0935   0.5630   0.5009   0.5627   5.8041   2.5429   7.6136   2.8058 -1.809530 3.786674 
1 1 1   33    2   34 o   33.046   0.6610   10.990   0.4368   10.774   0.6193   11.204   0.6161   32.720   0.9463   33.372   0.9230 -0.6518898 1.321936 
1 1 1   33    2   35 o   36.165   0.6143   13.154   0.4442   12.706   0.6233   13.617   0.6331   35.537   0.8769   36.794   0.8604 -1.256939 1.228526 
1 1 1   33    2   36 o   17.605   0.9824   3.1804   0.3423   3.4320   0.4649   2.8823   0.5059   18.398   1.2634   16.812   1.5047 1.585953 1.964785 
1 1 1   33    2   37 o   12.410   1.2381   1.5902   0.3065   1.6483   0.4238   1.5265   0.4437   12.664   1.6734   12.156   1.8250 0.5080919 2.476116 
1 1 1   33    2   38 o   12.039   1.1529   1.4963   0.2772   1.5384   0.3858   1.4515   0.3986   12.226   1.5777   11.853   1.6816 0.3731232 2.305835 
1 1 1   33    2   39 o   25.658   0.5963   6.6263   0.3030   6.5088   0.3997   6.7849   0.4646   25.407   0.7865   25.908   0.8965 -0.5013866 1.192662 
1 1 1   33    2   40 o   9.5878   1.3745   0.9954   0.2533   0.9438   0.3402   1.0596   0.3796   9.3229   1.8903   9.8526   1.9959 -0.5297728 2.748950 
1 1 1   33    2   41 o   10.887   1.1915   1.2823   0.2471   1.4447   0.3325   1.0820   0.3692   11.822   1.4063   9.9511   1.9239 1.870897 2.383071 
1 1 1   33    2   42 o   4.6940   1.3966   0.0685   0.2232   0.0958   0.3075   0.0382   0.3244   4.7510   1.9713   4.6371   1.9789 0.1138115 2.793182 
1 1 1   33    2   43 o   16.546   0.7175   2.8030   0.2358   2.7774   0.3536   2.8236   0.3165   16.455   1.0745   16.636   0.9513 -0.1813240 1.435083 
1 1 1   33    2   44 o   24.208   0.4440   5.9273   0.2147   5.9963   0.2972   5.8521   0.3104   24.362   0.6100   24.053   0.6453 0.3093147 0.8879349 
1 1 1   33    2   45 o   3.8011   1.1856  -0.0414   0.1768  -0.1088   0.2395   0.0391   0.2620   3.4589   1.5739   4.1432   1.7735 -0.6842983 2.371136 
1 1 1   33    2   46 o   9.8002   0.9359   1.0252   0.1823   1.0405   0.2463   1.0066   0.2713   9.9175   1.2415   9.6828   1.4008 0.2346468 1.871825 
1 1 1   33    2   47 o   8.2700   0.9943   0.7624   0.1536   0.4346   0.2095   1.1438   0.2259   6.1137   1.6674   10.426   1.0835 -4.312726 1.988521 
1 1 1   33    2   48 o   4.3910   1.0588   0.1048   0.1404  -0.1735   0.1920   0.4240   0.2056   2.7913   1.3146   5.9908   1.6601 -3.199480 2.117538 
1 1 1   33    2   49 o   15.526   0.4116   2.4501   0.1274   2.3604   0.1720   2.5589   0.1895   15.221   0.5650   15.831   0.5986 -0.6092825 0.8231194 
1 1 1   33    2   50 o   3.5980   1.0164   0.0942   0.1140   0.1598   0.1558   0.0186   0.1673   3.9672   1.4735   3.2287   1.4003 0.7385044 2.032758 
1 1 1   33    2   51 o   4.7020   0.9831   0.2642   0.0991   0.2838   0.1325   0.2391   0.1494   4.9092   1.3206   4.4948   1.4568 0.4144526 1.966269 
1 1 1   33    2   52 o   4.9056   0.8912   0.2816   0.0881   0.2283   0.1169   0.3515   0.1339   4.3717   1.2652   5.4396   1.2555 -1.067849 1.782395 
1 1 1   33    2   53 o   2.9700   0.8584   0.0496   0.0869   0.1333   0.1200  -0.0427   0.1260   3.4671   1.2924   2.4729   1.1302 0.9942276 1.716861 
1 1 1   33    2   54 o   2.8425   0.8337   0.0441   0.0808  -0.0169   0.1139   0.1061   0.1147   2.4611   1.1062   3.2240   1.2477 -0.7629838 1.667441 
1 1 1   33    2   55 o   9.7942   0.2951   0.9027   0.0498   0.8352   0.0564   1.1380   0.1054   9.0844   0.3106   10.504   0.5017 -1.419597 0.5901188 
1 1 1   33    2   56 f   6.2174   0.5288   0.4127   0.0630   0.4107   0.0788   0.4162   0.1050   6.2558   0.6301   6.1789   0.8495 0.7693529E-01 1.057698 
1 1 1   33    2   57 o   2.2246   0.7043  -0.0143   0.0635  -0.0274   0.1007  -0.0056   0.0818   2.2731   1.0301   2.1761   0.9606 0.9701490E-01 1.408507 
1 1 1   33    2   58 o   3.7192   0.7359   0.1548   0.0545   0.1370   0.0667   0.1905   0.0945   3.4537   0.9406   3.9846   1.1320 -0.5308878 1.471764 
1 1 1   33    2   59 o   2.8903   0.7337   0.0846   0.0538   0.1122   0.0828   0.0645   0.0707   3.1622   1.0845   2.6183   0.9886 0.5438445 1.467481 
1 1 1   33    2   60 o   3.9267   0.6527   0.1766   0.0505   0.1920   0.0714   0.1610   0.0715   4.1161   0.8919   3.7373   0.9532 0.3788414 1.305370 
1 1 1   33    2   61 o   2.4597   0.6808   0.0495   0.0488   0.0415   0.0687   0.0577   0.0693   2.3808   0.9528   2.5385   0.9727 -0.1576812 1.361636 
1 1 1   33    2   62 o   2.8211   0.6554   0.0864   0.0427   0.0996   0.0632   0.0753   0.0579   2.9805   0.9459   2.6617   0.9074 0.3187661 1.310744 
1 1 1   33    3    0 o   32.017   1.5284   10.417   1.3713   10.417   1.3713   10.417   1.3713   32.017   2.1615   32.017   2.1615 0.000000 0.000000 
1 1 1   33    3    1 o   48.201   1.0645   23.389   1.0153   22.585   1.5382   24.010   1.3516   47.454   1.6207   48.948   1.3807 -1.493484 2.129095 
1 1 1   33    3    2 o   49.461   0.9719   24.524   0.9609   23.629   1.3586   25.419   1.3593   48.557   1.3990   50.366   1.3494 -1.808826 1.943733 
1 1 1   33    3    3 o   33.657   1.2730   11.366   0.8546   11.422   1.2572   11.317   1.1652   33.730   1.8636   33.584   1.7348 0.1460876 2.546071 
1 1 1   33    3    4 o   97.980   0.8844   96.206   1.7323   94.715   2.4752   97.637   2.4252   97.232   1.2728   98.727   1.2282 -1.494682 1.768788 
1 1 1   33    3    5 o   59.192   0.8833   35.085   1.0450   35.505   1.5080   34.697   1.4495   59.531   1.2666   58.853   1.2315 0.6780396 1.766586 
1 1 1   33    3    6 o   31.408   1.3157   9.9012   0.8255   9.2529   1.1551   10.578   1.1801   30.355   1.9027   32.462   1.8178 -2.106739 2.631443 
1 1 1   33    3    7 o   59.682   0.8242   35.681   0.9821   35.755   1.3513   35.597   1.4300   59.750   1.1308   59.613   1.1994 0.1373787 1.648390 
1 1 1   33    3    8 o   45.292   0.9129   20.504   0.8259   19.273   1.1371   21.877   1.2015   43.857   1.2964   46.727   1.2856 -2.869522 1.825799 
1 1 1   33    3    9 o   34.709   1.0975   12.079   0.7617   11.736   1.0684   12.434   1.0862   34.207   1.5617   35.211   1.5424 -1.003872 2.195006 
1 1 1   33    3   10 o   65.582   0.7635   43.084   1.0011   43.607   1.4041   42.543   1.4277   65.989   1.0639   65.176   1.0953 0.8128738 1.526921 
1 1 1   33    3   11 o   38.555   0.9971   14.882   0.7680   14.462   1.0560   15.352   1.1188   37.981   1.3902   39.129   1.4296 -1.147881 1.994108 
1 1 1   33    3   12 o   38.491   0.9833   14.855   0.7568   14.452   1.0670   15.263   1.0736   37.964   1.4052   39.018   1.3757 -1.053493 1.966569 
1 1 1   33    3   13 o   78.908   0.6889   62.350   1.0871   62.617   1.5393   62.084   1.5356   79.077   0.9733   78.740   0.9751 0.3373947 1.377731 
1 1 1   33    3   14 o   57.492   0.7203   33.104   0.8282   32.698   1.1675   33.515   1.1749   57.137   1.0217   57.847   1.0155 -0.7099266 1.440529 
1 1 1   33    3   15 o   39.873   0.8775   15.955   0.6990   16.506   0.9781   15.379   0.9993   40.580   1.2051   39.166   1.2758 1.414379 1.754978 
1 1 1   33    3   16 o   26.456   1.1512   7.0298   0.6091   7.1705   0.8645   6.8911   0.8583   26.720   1.6177   26.193   1.6384 0.5272655 2.302462 
1 1 1   33    3   17 o   55.942   0.6932   31.329   0.7754   30.484   1.0817   32.223   1.1121   55.166   0.9804   56.718   0.9804 -1.551876 1.386472 
1 1 1   33    3   18 o   33.185   0.9229   11.044   0.6124   11.152   0.8771   10.941   0.8554   33.343   1.3153   33.027   1.2949 0.3153915 1.845748 
1 1 1   33    3   19 o   25.421   1.1485   6.4932   0.5831   6.5257   0.8482   6.4641   0.8030   25.479   1.6645   25.364   1.5830 0.1142197 2.297012 
1 1 1   33    3   20 o   68.421   0.7010   46.753   0.9468   47.859   1.4695   45.967   1.2381   69.100   1.0633   67.741   0.9139 1.359047 1.402053 
1 1 1   33    3   21 f   22.174   1.2499   4.9934   0.5494   4.3669   0.7928   5.5725   0.7622   20.812   1.9047   23.536   1.6191 -2.724485 2.499874 
1 1 1   33    3   22 f   27.512   1.0061   7.6216   0.5520   7.3844   0.8040   7.8332   0.7593   27.100   1.4834   27.924   1.3596 -0.8235302 2.012179 
1 1 1   33    3   23 o   45.672   0.6868   20.904   0.6271   21.197   0.9024   20.630   0.8720   45.981   0.9813   45.364   0.9611 0.6171761 1.373582 
1 1 1   33    3   24 o   22.781   1.1032   5.2162   0.5021   5.4839   0.7289   4.9744   0.6928   23.336   1.5617   22.225   1.5585 1.110212 2.206302 
1 1 1   33    3   25 o   16.920   1.3874   2.8930   0.4684   2.9439   0.6893   2.8492   0.6384   17.052   2.0211   16.788   1.9013 0.2646198 2.774842 
1 1 1   33    3   26 o   38.391   0.6809   14.774   0.5218   14.920   0.7638   14.647   0.7145   38.564   0.9903   38.217   0.9348 0.3473167 1.361847 
1 1 1   33    3   27 o   23.245   0.9682   5.3894   0.4480   6.0754   0.6720   4.8406   0.6010   24.564   1.3678   21.926   1.3706 2.638107 1.936342 
1 1 1   33    3   28 o   22.581   1.0194   5.1706   0.4577   5.4762   0.6269   4.8219   0.6696   23.312   1.3447   21.850   1.5323 1.461792 2.038700 
1 1 1   33    3   29 o   22.887   0.9590   5.3033   0.4369   5.5313   0.5981   5.0424   0.6398   23.428   1.2764   22.346   1.4317 1.081526 1.918038 
1 1 1   33    3   30 f   7.8183   1.9901   0.5489   0.3980   0.5960   0.5445   0.4949   0.5833   7.9486   2.7762   7.6881   2.8523 0.2605262 3.980296 
1 1 1   33    3   31 o   25.135   0.8322   6.4285   0.4123   6.7862   0.5482   5.9627   0.6255   25.967   1.0556   24.302   1.2869 1.664265 1.664444 
1 1 1   33    3   32 o   23.939   0.7947   5.7810   0.3798   5.8204   0.5225   5.7368   0.5530   24.032   1.0870   23.845   1.1595 0.1861191 1.589352 
1 1 1   33    3   33 o   54.962   0.4995   30.326   0.5489   30.670   0.7717   29.974   0.7810   55.280   0.6980   54.644   0.7146 0.6357765 0.9989212 
1 1 1   33    3   34 o   33.538   0.6197   11.319   0.4157   11.341   0.5872   11.297   0.5886   33.571   0.8745   33.505   0.8783 0.6624222E-01 1.239471 
1 1 1   33    3   35 o   19.173   0.9381   3.7244   0.3592   3.9973   0.5237   3.4821   0.4936   19.836   1.3202   18.510   1.3332 1.325216 1.876229 
1 1 1   33    3   36 o   25.391   0.7051   6.5176   0.3560   6.4846   0.5321   6.5444   0.4791   25.319   1.0507   25.464   0.9407 -0.1454220 1.410285 
1 1 1   33    3   37 o   15.910   0.9842   2.6244   0.3087   2.8741   0.4173   2.3225   0.4588   16.794   1.2423   15.025   1.5269 1.768991 1.968471 
1 1 1   33    3   38 o   32.990   0.5291   10.943   0.3472   10.742   0.4654   11.196   0.5215   32.660   0.7125   33.319   0.7826 -0.6590729 1.058288 
1 1 1   33    3   39 o   13.363   1.1111   1.8429   0.2902   1.8050   0.3713   1.9023   0.4650   13.237   1.4025   13.489   1.7237 -0.2516727 2.222223 
1 1 1   33    3   40 o   14.039   0.8658   2.0128   0.2424   1.8303   0.3307   2.2248   0.3564   13.350   1.2387   14.727   1.2100 -1.377623 1.731628 
1 1 1   33    3   41 o   5.3543   1.4723   0.2239   0.2266   0.1966   0.3169   0.2525   0.3242   5.2142   2.0598   5.4945   2.1042 -0.2802529 2.944551 
1 1 1   33    3   42 o   5.1227   1.3996   0.2133   0.2038   0.2323   0.2924   0.1954   0.2841   5.2293   1.9996   5.0161   1.9588 0.2132816 2.799207 
1 1 1   33    3   43 f   4.1112   1.2849  -0.0362   0.2067  -0.0517   0.3132  -0.0243   0.2752   4.1935   1.8617   4.0288   1.7714 0.1647139 2.569736 
1 1 1   33    3   44 o   5.3858   1.3585   0.3017   0.1852   0.3198   0.2608   0.2833   0.2631   5.4829   1.9210   5.2886   1.9215 0.1942801 2.717034 
1 1 1   33    3   45 o   12.716   0.6818   1.6668   0.1730   1.5161   0.2364   1.8404   0.2537   12.095   0.9773   13.338   0.9510 -1.243406 1.363636 
1 1 1   33    3   46 o   4.6501   1.2585   0.1999   0.1617   0.1696   0.2111   0.2429   0.2515   4.3725   1.6924   4.9277   1.8632 -0.5552855 2.517043 
1 1 1   33    3   47 o   9.7472   0.7055   0.9952   0.1372   0.9498   0.1858   1.0495   0.2033   9.5142   0.9763   9.9803   1.0187 -0.4660168 1.411002 
1 1 1   33    3   48 o   20.002   0.3383   4.0583   0.1351   4.1281   0.1872   3.9823   0.1953   20.190   0.4636   19.814   0.4928 0.3759460 0.6765841 
1 1 1   33    3   49 o   3.5254   1.0086   0.0788   0.1122   0.0184   0.1523   0.1504   0.1658   3.1067   1.3416   3.9441   1.5064 -0.8373663 2.017145 
1 1 1   33    3   50 o   6.7048   0.7565   0.4918   0.0988   0.4320   0.1346   0.5616   0.1455   6.1982   1.1275   7.2115   1.0089 -1.013313 1.513017 
1 1 1   33    3   51 o   3.9693   0.9402   0.1796   0.0880   0.1412   0.1170   0.2295   0.1335   3.5874   1.2837   4.3513   1.3741 -0.7639325 1.880396 
1 1 1   33    3   52 o   3.4540   0.9151   0.1307   0.0854   0.1225   0.1191   0.1393   0.1225   3.3838   1.2812   3.5242   1.3071 -0.1403573 1.830297 
1 1 1   33    3   53 o   3.5667   0.8697   0.1455   0.0775   0.0943   0.1078   0.2003   0.1115   3.1015   1.2074   4.0319   1.2520 -0.9304514 1.739330 
1 1 1   33    3   54 f   3.6158   0.8267   0.1478   0.0708   0.0899   0.0955   0.2181   0.1053   3.0031   1.1446   4.2285   1.1931 -1.225393 1.653358 
1 1 1   33    3   55 o   2.7838   0.7775   0.0636   0.0653   0.0299   0.0930   0.0962   0.0917   2.5272   1.0682   3.0404   1.1302 -0.5132344 1.555096 
1 1 1   33    3   56 o   3.1300   0.7953   0.0986   0.0633   0.0648   0.0814   0.1500   0.1005   2.6980   1.0497   3.5620   1.1950 -0.8639781 1.590583 
1 1 1   33    3   57 o   2.7587   0.7666   0.0667   0.0616   0.0684   0.0920   0.0653   0.0829   2.8043   1.1091   2.7131   1.0586 0.9118152E-01 1.533242 
1 1 1   33    3   58 o   2.5120   0.6869   0.0375   0.0503  -0.0030   0.0639   0.1033   0.0814   1.9583   0.8574   3.0658   1.0733 -1.107595 1.373729 
1 1 1   33    3   59 o   3.2665   0.6790   0.1189   0.0507   0.0622   0.0712   0.1774   0.0722   2.5983   0.9885   3.9346   0.9311 -1.336355 1.357958 
1 1 1   33    3   60 o   3.2920   0.6497   0.1230   0.0453   0.0928   0.0633   0.1546   0.0648   2.8968   0.9484   3.6871   0.8883 -0.7902837 1.299391 
1 1 1   33    3   61 o   1.9618   0.6028   0.0005   0.0440  -0.0049   0.0624   0.0059   0.0622   1.9235   0.8447   2.0001   0.8603 -0.7660449E-01 1.205643 
1 1 1   33    3   62 o   1.9071   0.5875  -0.0032   0.0424   0.0131   0.0606  -0.0190   0.0594   2.0371   0.8616   1.7771   0.7988 0.2599759 1.174921 
1 1 1   33    4    0 o   51.036   0.9639   26.133   1.3892   26.133   1.3892   26.133   1.3892   51.036   1.3632   51.036   1.3632 0.000000 0.000000 
1 1 1   33    4    1 o   16.815   2.4913   2.9922   0.8087   2.7816   1.1953   3.1700   1.0982   16.218   3.7561   17.412   3.2739 -1.193516 4.982623 
1 1 1   33    4    2 o   83.870   0.8145   70.441   1.3653   70.961   1.9725   69.962   1.8917   84.165   1.1718   83.575   1.1317 0.5895386 1.629076 
1 1 1   33    4    3 o   37.954   1.1592   14.357   0.8769   16.006   1.3005   12.982   1.1874   39.939   1.6281   35.968   1.6506 3.971653 2.318393 
1 1 1   33    4    4 o   88.131   0.7735   77.817   1.3613   77.336   1.9787   78.249   1.8757   87.868   1.1260   88.394   1.0610 -0.5256500 1.547093 
1 1 1   33    4    5 o   40.246   1.0629   16.265   0.8501   16.423   1.1427   16.070   1.2722   40.471   1.4118   40.021   1.5894 0.4503174 2.125882 
1 1 1   33    4    6 o   58.951   0.7820   34.810   0.9220   34.693   1.3061   34.926   1.3016   58.852   1.1097   59.050   1.1021 -0.1978645 1.563986 
1 1 1   33    4    7 o   63.307   0.8909   40.104   1.1266   41.393   1.6425   38.959   1.5482   64.264   1.2780   62.351   1.2415 1.913651 1.781711 
1 1 1   33    4    8 o   60.124   0.7624   36.209   0.9168   36.400   1.2988   36.019   1.2943   60.282   1.0772   59.966   1.0792 0.3159027 1.524810 
1 1 1   33    4    9 o   68.677   0.7692   47.214   1.0557   46.424   1.4594   48.081   1.5289   68.077   1.0719   69.278   1.1034 -1.200890 1.538356 
1 1 1   33    4   10 o   50.586   0.8087   25.646   0.8180   25.260   1.1633   26.024   1.1505   50.207   1.1585   50.964   1.1287 -0.7563248 1.617439 
1 1 1   33    4   11 f   77.594   0.7455   60.383   1.1543   59.222   1.6813   61.418   1.5875   76.882   1.0934   78.306   1.0136 -1.423271 1.490993 
1 1 1   33    4   12 o   19.301   1.7652   3.8494   0.6362   2.5792   0.8747   5.2760   0.9270   15.710   2.8922   22.892   2.0246 -7.182067 3.530449 
1 1 1   33    4   13 o   77.727   0.6848   60.514   1.0645   60.754   1.4959   60.267   1.5151   77.884   0.9603   77.569   0.9766 0.3151550 1.369674 
1 1 1   33    4   14 o   31.371   1.0388   9.8379   0.6503   9.0525   0.8895   10.740   0.9533   30.030   1.4809   32.712   1.4572 -2.681366 2.077604 
1 1 1   33    4   15 o   22.332   1.3487   5.0224   0.6020   5.1230   0.8429   4.9176   0.8601   22.563   1.8679   22.101   1.9460 0.4627972 2.697381 
1 1 1   33    4   16 o   31.771   0.9774   10.133   0.6207   10.605   0.8805   9.6671   0.8750   32.509   1.3542   31.034   1.4098 1.475935 1.954852 
1 1 1   33    4   17 f   27.981   1.0788   7.8671   0.6037   7.9302   0.8509   7.8031   0.8566   28.095   1.5142   27.867   1.5370 0.2278919 2.157581 
1 1 1   33    4   18 o   37.148   0.8317   13.850   0.6174   14.430   0.8713   13.265   0.8751   37.932   1.1485   36.363   1.2033 1.568634 1.663409 
1 1 1   33    4   19 o   36.741   0.8133   13.552   0.5970   13.286   0.8596   13.799   0.8297   36.389   1.1811   37.092   1.1185 -0.7029648 1.626693 
1 1 1   33    4   20 o   21.679   1.1768   4.7531   0.5069   4.1298   0.7165   5.3780   0.7173   20.240   1.7699   23.119   1.5514 -2.878683 2.353621 
1 1 1   33    4   21 o   38.607   0.7245   14.950   0.5593   14.598   0.7906   15.303   0.7913   38.150   1.0362   39.063   1.0128 -0.9127579 1.448952 
1 1 1   33    4   22 o   34.134   0.8299   11.731   0.5630   12.026   0.7605   11.375   0.8373   34.617   1.0985   33.650   1.2442 0.9669724 1.659748 
1 1 1   33    4   23 o   45.672   0.6616   20.834   0.6028   19.833   0.8175   22.028   0.8923   44.476   0.9191   46.869   0.9519 -2.392231 1.323212 
1 1 1   33    4   24 o   59.578   0.5818   35.574   0.6927   35.582   0.9605   35.566   0.9999   59.587   0.8060   59.569   0.8393 0.1850128E-01 1.163632 
1 1 1   33    4   25 o   38.409   0.6747   14.749   0.5167   14.169   0.6987   15.449   0.7676   37.582   0.9296   39.236   0.9782 -1.654469 1.349471 
1 1 1   33    4   26 o   42.146   0.6253   17.792   0.5262   17.330   0.7205   18.320   0.7704   41.564   0.8667   42.729   0.9015 -1.165142 1.250573 
1 1 1   33    4   27 o   8.9703   1.9968   0.7932   0.4081   0.5318   0.5495   1.1147   0.6094   7.7305   2.7801   10.210   2.8672 -2.479686 3.993670 
1 1 1   33    4   28 o   14.125   1.4209   2.0362   0.4013   2.0348   0.5606   2.0377   0.5747   14.123   1.9847   14.127   2.0340 -0.3152847E-02 2.841838 
1 1 1   33    4   29 o   33.669   0.6395   11.385   0.4295   11.347   0.5859   11.428   0.6313   33.614   0.8715   33.723   0.9360 -0.1081963 1.278925 
1 1 1   33    4   30 o   11.279   1.6287   1.3595   0.3595   1.5500   0.4909   1.1392   0.5279   12.295   1.9963   10.262   2.5741 2.032775 3.257487 
1 1 1   33    4   31 o   19.998   0.9241   4.0102   0.3674   3.7143   0.4882   4.3969   0.5580   19.161   1.2739   20.835   1.3391 -1.673819 1.848231 
1 1 1   33    4   32 o   29.608   0.6188   8.8172   0.3651   8.7930   0.4956   8.8458   0.5399   29.571   0.8380   29.645   0.9106 -0.7379532E-01 1.237505 
1 1 1   33    4   33 o   10.738   1.4641   1.1941   0.3054   0.8172   0.4065   1.6827   0.4628   8.6852   2.3025   12.791   1.8091 -4.105626 2.928230 
1 1 1   33    4   34 o   13.106   1.1520   1.7785   0.2987   1.9190   0.4050   1.6110   0.4422   13.708   1.4771   12.503   1.7683 1.204619 2.304094 
1 1 1   33    4   35 o   12.396   1.2649   1.5834   0.3121   1.6784   0.4696   1.5083   0.4176   12.712   1.8470   12.079   1.7288 0.6336918 2.529824 
1 1 1   33    4   36 o   11.439   1.4286   1.3861   0.3142   1.8533   0.4682   1.0035   0.4238   13.349   1.7538   9.5296   2.2556 3.819163 2.857186 
1 1 1   33    4   37 o   12.823   1.1960   1.7158   0.3058   1.8118   0.4259   1.6136   0.4395   13.217   1.6110   12.428   1.7682 0.7893667 2.392016 
1 1 1   33    4   38 o   9.2812   1.5423   0.9867   0.2766   1.0798   0.3490   0.8293   0.4536   9.9968   1.8121   8.5656   2.4962 1.431210 3.084620 
1 1 1   33    4   39 o   16.847   0.7818   2.8997   0.2614   2.8850   0.3483   2.9186   0.3954   16.821   1.0352   16.873   1.1718 -0.5215263E-01 1.563576 
1 1 1   33    4   40 o   8.6511   1.3247   0.8296   0.2225   0.8682   0.3097   0.7886   0.3199   8.8892   1.8050   8.4129   1.9395 0.4762383 2.649446 
1 1 1   33    4   41 o   13.572   0.7395   1.8902   0.2006   1.9752   0.2864   1.8083   0.2811   13.876   1.0321   13.268   1.0593 0.6082230 1.478990 
1 1 1   33    4   42 o   4.1892   1.2338  -0.0313   0.1891  -0.2876   0.2600   0.2565   0.2756   3.1581   1.5047   5.2204   1.9557 -2.062323 2.467595 
1 1 1   33    4   43 o   10.073   0.8980   1.0707   0.1807   1.0211   0.2567   1.1195   0.2544   9.8269   1.3062   10.320   1.2328 -0.4928379 1.796063 
1 1 1   33    4   44 o   12.877   0.6491   1.7108   0.1667   1.5455   0.2316   1.8886   0.2402   12.219   0.9476   13.535   0.8874 -1.316589 1.298240 
1 1 1   33    4   45 o   6.4539   1.1562   0.4870   0.1502   0.5461   0.2075   0.4220   0.2178   6.9105   1.5412   5.9972   1.7239 0.9133244 2.312359 
1 1 1   33    4   46 o   11.413   0.6095   1.3466   0.1383   1.2918   0.1846   1.4170   0.2090   11.167   0.8265   11.660   0.8961 -0.4931669 1.219040 
1 1 1   33    4   47 f   13.550   0.4742   1.8904   0.1280   1.9556   0.1755   1.8163   0.1871   13.819   0.6349   13.282   0.7045 0.5372591 0.9483474 
1 1 1   33    4   48 o   11.488   0.4899   1.3538   0.1120   1.2820   0.1498   1.4449   0.1687   11.155   0.6715   11.820   0.7135 -0.6653061 0.9797781 
1 1 1   33    4   49 o   8.6682   0.5917   0.7890   0.1021   0.6867   0.1395   0.9068   0.1497   8.0501   0.8667   9.2863   0.8059 -1.236263 1.183489 
1 1 1   33    4   50 o   3.1952   0.9006   0.0817   0.0893   0.1293   0.1198   0.0222   0.1339   3.4977   1.2935   2.8927   1.2536 0.6050143 1.801256 
1 1 1   33    4   51 o   2.2786   0.7480  -0.0766   0.0840  -0.0156   0.1140  -0.1491   0.1243   2.4795   1.1110   2.0778   1.0020 0.4016984 1.496080 
1 1 1   33    4   52 o   2.6717   0.8169   0.0226   0.0803   0.0413   0.1134   0.0038   0.1139   2.7753   1.1766   2.5682   1.1335 0.2071800 1.633728 
1 1 1   33    4   53 o   2.3442   0.7471  -0.0232   0.0744  -0.0116   0.1053  -0.0347   0.1050   2.4028   1.0724   2.2856   1.0406 0.1172371 1.494276 
1 1 1   33    4   54 f   3.0950   0.7963   0.0948   0.0667   0.0417   0.0925   0.1522   0.0962   2.6059   1.0814   3.5841   1.1693 -0.9782422 1.592678 
1 1 1   33    4   55 o   4.2550   0.6485   0.2071   0.0533   0.2155   0.0713   0.1963   0.0804   4.3954   0.8406   4.1146   0.9878 0.2808104 1.297059 
1 1 1   33    4   56 o   2.5903   0.7187   0.0567   0.0543   0.0580   0.0744   0.0551   0.0793   2.5832   1.0037   2.5974   1.0290 -0.1421309E-01 1.437429 
1 1 1   33    4   57 o   1.9670   0.6354  -0.0372   0.0558  -0.0176   0.0817  -0.0543   0.0764   2.1013   0.9410   1.8327   0.8541 0.2685473 1.270788 
1 1 1   33    4   58 o   2.2273   0.6668   0.0083   0.0532  -0.0327   0.0744   0.0511   0.0761   1.9190   0.8743   2.5356   1.0071 -0.6166538 1.333632 
1 1 1   33    4   59 o   3.4677   0.6486   0.1376   0.0457   0.1430   0.0647   0.1321   0.0645   3.5382   0.9094   3.3972   0.9250 0.1409583 1.297132 
1 1 1   33    4   60 o   3.8568   0.5373   0.1629   0.0406   0.1326   0.0570   0.1938   0.0577   3.4307   0.8375   4.2830   0.6733 -0.8523321 1.074616 
1 1 1   33    4   61 o   2.5807   0.6201   0.0703   0.0384   0.0639   0.0542   0.0766   0.0543   2.4981   0.8756   2.6633   0.8782 -0.1651540 1.240183 
1 1 1   33    5    0 o   42.555   1.0346   18.203   1.2420   18.203   1.2420   18.203   1.2420   42.555   1.4631   42.555   1.4631 0.000000 0.000000 
1 1 1   33    5    1 o   42.356   1.0326   17.970   0.8740   18.977   1.2649   17.049   1.2090   43.491   1.4542   41.220   1.4666 2.270401 2.065290 
1 1 1   33    5    2 o   54.086   0.8996   29.029   0.9522   30.742   1.5308   27.947   1.2161   55.362   1.3825   52.810   1.1514 2.552200 1.799189 
1 1 1   33    5    3 o   27.728   1.2885   7.7604   0.7115   7.0709   1.0191   8.4161   0.9937   26.513   1.9218   28.943   1.7167 -2.429295 2.576902 
1 1 1   33    5    4 o   45.984   0.9255   21.233   0.8487   20.774   1.2404   21.638   1.1638   45.510   1.3627   46.458   1.2525 -0.9473877 1.850904 
1 1 1   33    5    5 o   57.005   0.7834   32.558   0.8931   33.118   1.2692   32.008   1.2569   57.492   1.1038   56.519   1.1119 0.9729309 1.566763 
1 1 1   33    5    6 o   52.185   0.7844   27.203   0.8163   26.247   1.1054   28.349   1.2106   51.183   1.0798   53.187   1.1381 -2.004173 1.568866 
1 1 1   33    5    7 o   41.925   0.8708   17.566   0.7287   16.794   0.9923   18.468   1.0734   40.931   1.2122   42.919   1.2505 -1.988010 1.741598 
1 1 1   33    5    8 o   46.848   0.7790   21.995   0.7297   22.113   1.0236   21.873   1.0406   46.977   1.0895   46.719   1.1137 0.2579575 1.557987 
1 1 1   33    5    9 o   63.671   0.6791   40.599   0.8647   40.215   1.2119   40.997   1.2342   63.366   0.9562   63.977   0.9646 -0.6118774 1.358249 
1 1 1   33    5   10 o   51.078   0.7776   26.226   0.7916   24.883   1.1493   27.439   1.0917   49.824   1.1534   52.332   1.0431 -2.507401 1.555101 
1 1 1   33    5   11 o   29.553   1.0780   8.7860   0.6360   8.2857   0.9075   9.2688   0.8915   28.720   1.5800   30.385   1.4669 -1.665619 2.155989 
1 1 1   33    5   12 o   26.287   1.1713   6.9358   0.6153   7.3614   0.8879   6.5427   0.8533   27.063   1.6404   25.511   1.6725 1.551918 2.342678 
1 1 1   33    5   13 o   39.462   0.8462   15.626   0.6674   15.198   0.9512   16.040   0.9367   38.927   1.2218   39.996   1.1710 -1.069393 1.692368 
1 1 1   33    5   14 o   26.969   1.0940   7.2989   0.5896   7.6214   0.8540   7.0052   0.8151   27.537   1.5507   26.401   1.5436 1.136057 2.187995 
1 1 1   33    5   15 o   65.595   0.6968   43.200   0.9113   44.278   1.2502   41.978   1.3313   66.476   0.9403   64.713   1.0286 1.762802 1.393636 
1 1 1   33    5   16 o   22.329   1.3370   4.9918   0.5922   4.1677   0.8039   5.9697   0.8758   20.319   1.9783   24.338   1.7992 -4.018805 2.674074 
1 1 1   33    5   17 o   33.009   0.9568   11.028   0.6268   11.884   0.8583   10.049   0.9176   34.405   1.2473   31.614   1.4513 2.790724 1.913688 
1 1 1   33    5   18 o   53.450   0.6757   28.597   0.7171   28.284   0.9558   29.000   1.0846   53.124   0.8996   53.776   1.0085 -0.6523438 1.351400 
1 1 1   33    5   19 o   22.878   1.2067   5.3018   0.5459   5.4483   0.7255   5.1106   0.8287   23.260   1.5596   22.497   1.8419 0.7634010 2.413487 
1 1 1   33    5   20 o   18.045   1.4449   3.3499   0.5117   3.6627   0.6830   2.9498   0.7725   19.046   1.7929   17.044   2.2663 2.002459 2.889710 
1 1 1   33    5   21 o   34.104   0.8173   11.717   0.5537   12.040   0.7474   11.324   0.8245   34.636   1.0790   33.571   1.2280 1.064240 1.634629 
1 1 1   33    5   22 o   18.898   1.2995   3.5634   0.4872   3.2416   0.6410   4.0036   0.7496   17.907   1.7897   19.889   1.8845 -1.982134 2.598901 
1 1 1   33    5   23 o   24.823   0.9877   6.1539   0.4872   5.7625   0.6464   6.6690   0.7414   23.922   1.3510   25.723   1.4412 -1.800728 1.975394 
1 1 1   33    5   24 o   27.578   0.8702   7.6701   0.4772   7.8061   0.6445   7.5052   0.7099   27.859   1.1568   27.296   1.3004 0.5628719 1.740424 
1 1 1   33    5   25 o   39.131   0.6594   15.335   0.5132   15.009   0.6868   15.746   0.7721   38.669   0.8881   39.592   0.9751 -0.9228401 1.318891 
1 1 1   33    5   26 o   15.271   1.3185   2.3753   0.4015   2.3969   0.5486   2.3503   0.5892   15.357   1.7861   15.185   1.9399 0.1718655 2.636923 
1 1 1   33    5   27 o   15.727   1.2045   2.5203   0.3759   2.5730   0.5043   2.4545   0.5639   15.929   1.5828   15.525   1.8162 0.4049006 2.409098 
1 1 1   33    5   28 o   20.334   0.9561   4.1979   0.3867   3.7026   0.5478   4.6897   0.5459   19.120   1.4325   21.548   1.2666 -2.427996 1.912163 
1 1 1   33    5   29 o   6.0167   1.7747   0.0813   0.3620  -0.1186   0.5211   0.2677   0.5031   5.4974   2.4258   6.5361   2.5912 -1.038706 3.549472 
1 1 1   33    5   30 o   5.9864   1.7419   0.1362   0.3383   0.2489   0.4789   0.0240   0.4779   6.3490   2.5245   5.6239   2.4009 0.7251205 3.483898 
1 1 1   33    5   31 o   28.686   0.6282   8.2824   0.3603   8.2215   0.5024   8.3470   0.5170   28.580   0.8790   28.793   0.8977 -0.2132893 1.256411 
1 1 1   33    5   32 o   6.5215   1.7494   0.3267   0.3210   0.4780   0.4486   0.1680   0.4594   7.0931   2.5158   5.9499   2.4315 1.143242 3.498814 
1 1 1   33    5   33 o   9.0048   1.6778   0.8878   0.3065   0.8216   0.4236   0.9605   0.4440   8.6616   2.3752   9.3480   2.3704 -0.6864271 3.355605 
1 1 1   33    5   34 o   20.055   0.7684   4.0824   0.3081   4.2120   0.4347   3.9515   0.4367   20.381   1.0665   19.730   1.1066 0.6507492 1.536871 
1 1 1   33    5   35 o   43.175   0.4788   18.711   0.4129   17.754   0.5671   19.790   0.6024   42.004   0.6750   44.346   0.6792 -2.341675 0.9576014 
1 1 1   33    5   36 o   27.984   0.5386   7.8850   0.3011   7.4768   0.4161   8.3339   0.4364   27.224   0.7642   28.744   0.7591 -1.519730 1.077132 
1 1 1   33    5   37 o   4.8413   1.4941  -0.0266   0.2747  -0.1059   0.4041   0.0417   0.3746   4.7109   2.1016   4.9717   2.1242 -0.2607474 2.988132 
1 1 1   33    5   38 o   12.033   1.0762   1.5148   0.2584   1.4621   0.3734   1.5632   0.3580   11.812   1.5807   12.255   1.4607 -0.4423599 2.152321 
1 1 1   33    5   39 f   16.350   0.7714   2.7409   0.2522   2.8071   0.3604   2.6773   0.3530   16.544   1.0893   16.156   1.0926 0.3881931 1.542848 
1 1 1   33    5   40 o   13.301   0.8032   1.8386   0.2117   1.9182   0.2849   1.7406   0.3163   13.658   1.0429   12.944   1.2219 0.7139025 1.606428 
1 1 1   33    5   41 o   11.168   0.9069   1.3372   0.1971   1.6267   0.2735   1.0246   0.2842   12.526   1.0917   9.8097   1.4485 2.716171 1.813815 
1 1 1   33    5   42 o   11.066   0.8036   1.2867   0.1765   1.4532   0.2483   1.1168   0.2509   11.829   1.0495   10.304   1.2173 1.524892 1.607260 
1 1 1   33    5   43 o   6.9018   1.1628   0.5512   0.1600   0.4349   0.2285   0.6629   0.2239   6.1151   1.7685   7.6884   1.5102 -1.573344 2.325537 
1 1 1   33    5   44 o   7.5302   1.0217   0.6304   0.1506   0.7127   0.2177   0.5549   0.2086   8.1032   1.3433   6.9571   1.5399 1.146130 2.043416 
1 1 1   33    5   45 o   13.747   0.5035   1.9394   0.1383   1.8620   0.1923   2.0226   0.1992   13.461   0.7141   14.032   0.7099 -0.5706520 1.006938 
1 1 1   33    5   46 o   13.928   0.4644   1.9914   0.1292   2.0044   0.1786   1.9771   0.1871   13.985   0.6386   13.870   0.6745 0.1152401 0.9288316 
1 1 1   33    5   47 o   6.6007   0.9568   0.5093   0.1227   0.5790   0.1635   0.4195   0.1856   7.3027   1.1195   5.8987   1.5520 1.403986 1.913669 
1 1 1   33    5   48 o   12.970   0.4336   1.7267   0.1120   1.8096   0.1676   1.6599   0.1506   13.238   0.6332   12.703   0.5926 0.5344534 0.8672100 
1 1 1   33    5   49 o   5.3408   0.8576   0.3314   0.0892   0.2863   0.1182   0.3910   0.1359   4.9177   1.2086   5.7639   1.2170 -0.8462243 1.715170 
1 1 1   33    5   50 o   4.3228   0.8737   0.2348   0.0821   0.2832   0.1084   0.1698   0.1256   4.8801   1.1318   3.7655   1.3314 1.114597 1.747426 
1 1 1   33    5   51 o   4.9947   0.7568   0.3074   0.0734   0.3682   0.0945   0.2147   0.1166   5.8343   0.8097   4.1551   1.2789 1.679166 1.513646 
1 1 1   33    5   52 o   2.4138   0.7507  -0.0025   0.0711   0.0288   0.1001  -0.0343   0.1010   2.5851   1.1010   2.2425   1.0207 0.3426449 1.501385 
1 1 1   33    5   53 o   2.5841   0.7449   0.0267   0.0651  -0.0414   0.0903   0.1002   0.0939   2.0826   0.9539   3.0855   1.1443 -1.002914 1.489732 
1 1 1   33    5   54 o   2.0299   0.6567  -0.0434   0.0609  -0.0135   0.0860  -0.0734   0.0863   2.1781   0.9707   1.8817   0.8848 0.2964150 1.313418 
1 1 1   33    5   55 o   3.5885   0.6845   0.1483   0.0500   0.1438   0.0671   0.1540   0.0750   3.5387   0.9345   3.6383   1.0003 -0.9964395E-01 1.368938 
1 1 1   33    5   56 f   1.8725   0.6028  -0.0370   0.0507  -0.0699   0.0720  -0.0046   0.0714   1.6947   0.8001   2.0502   0.9018 -0.3555480 1.205570 
1 1 1   33    5   57 o   3.2651   0.6534   0.1252   0.0451   0.1432   0.0569   0.0951   0.0737   3.5763   0.8141   2.9538   1.0223 0.6225610 1.306869 
1 1 1   33    5   58 o   2.8799   0.6757   0.0873   0.0477   0.0468   0.0670   0.1288   0.0678   2.4138   0.9492   3.3460   0.9619 -0.9322066 1.351355 
1 1 1   33    5   59 o   2.1581   0.6347   0.0221   0.0452   0.0241   0.0638   0.0201   0.0642   2.1731   0.8995   2.1431   0.8957 0.2998018E-01 1.269444 
1 1 1   33    5   60 o   2.0409   0.5941   0.0133   0.0410   0.0481   0.0580  -0.0213   0.0579   2.3440   0.8923   1.7379   0.7846 0.6060474 1.188208 
1 1 1   33    6    0 o  125.232   0.7569  157.027   2.6808  157.027   2.6808  157.027   2.6808  125.232   1.0705  125.232   1.0705 0.000000 0.000000 
1 1 1   33    6    1 o   14.522   2.2840   2.2299   0.6470   2.1205   0.9079   2.3428   0.9222   14.152   3.2708   14.891   3.1887 -0.7390347 4.567952 
1 1 1   33    6    2 o   34.839   1.0131   12.181   0.7058   12.107   0.9899   12.259   1.0067   34.731   1.4251   34.947   1.4404 -0.2157631 2.026230 
1 1 1   33    6    3 o   24.454   1.5113   5.9655   0.7314   6.4597   1.1352   5.6147   0.9564   25.300   2.2435   23.607   2.0256 1.692865 3.022659 
1 1 1   33    6    4 o   17.730   1.9283   3.1863   0.6838   3.2290   0.9728   3.1446   0.9612   17.848   2.7254   17.613   2.7287 0.2350750 3.856659 
1 1 1   33    6    5 o   53.423   0.7988   28.581   0.8522   28.145   1.1691   29.075   1.2447   52.992   1.1031   53.854   1.1556 -0.8622475 1.597630 
1 1 1   33    6    6 o  115.715   0.8020  134.040   1.8452  132.524   2.4724  135.946   2.7722  114.992   1.0750  116.438   1.1904 -1.446198 1.604002 
1 1 1   33    6    7 o   8.4902   2.4420   0.2322   0.6788   0.6797   0.8931  -0.3801   1.0446   9.3715   3.5187   7.6088   3.3872 1.762683 4.884100 
1 1 1   33    6    8 o   18.388   1.6677   3.4241   0.6097   3.4666   0.8222   3.3720   0.9088   18.527   2.2190   18.249   2.4900 0.2778835 3.335326 
1 1 1   33    6    9 o   89.841   0.6810   80.868   1.2235   81.207   1.7396   80.535   1.7211   90.027   0.9662   89.655   0.9599 0.3720474 1.361917 
1 1 1   33    6   10 o   17.422   1.6356   3.0546   0.5684   2.8329   0.7709   3.3187   0.8412   16.734   2.3035   18.110   2.3225 -1.376511 3.271168 
1 1 1   33    6   11 o   32.776   0.9240   10.784   0.6039   10.775   0.8227   10.795   0.8892   32.766   1.2553   32.787   1.3561 -0.2037430E-01 1.847910 
1 1 1   33    6   12 o   34.802   0.8662   12.147   0.5995   12.068   0.8048   12.244   0.8985   34.683   1.1602   34.922   1.2865 -0.2393951 1.732381 
1 1 1   33    6   13 o   29.401   1.0038   8.6594   0.5861   8.4538   0.7793   8.9269   0.8891   29.009   1.3433   29.793   1.4920 -0.7847233 2.007639 
1 1 1   33    6   14 o   17.926   1.4856   3.2575   0.5302   3.3226   0.7212   3.1809   0.7823   18.132   1.9887   17.719   2.2074 0.4126034 2.971124 
1 1 1   33    6   15 o   36.841   0.7972   13.601   0.5857   13.365   0.7957   13.880   0.8654   36.498   1.0900   37.185   1.1636 -0.6872520 1.594383 
1 1 1   33    6   16 o   52.529   0.6447   27.669   0.6770   27.987   0.9470   27.335   0.9682   52.841   0.8961   52.218   0.9271 0.6234436 1.289373 
1 1 1   33    6   17 o   22.949   1.2328   5.3141   0.5657   5.3496   0.8099   5.2804   0.7905   23.022   1.7589   22.876   1.7278 0.1456757 2.465591 
1 1 1   33    6   18 o   48.403   0.7056   23.504   0.6830   23.023   0.9654   23.985   0.9663   47.906   1.0076   48.900   0.9881 -0.9935112 1.411183 
1 1 1   33    6   19 o   16.224   1.6405   2.7310   0.5116   3.3018   0.7302   2.1809   0.7169   18.048   2.0231   14.400   2.5831 3.648260 3.281065 
1 1 1   33    6   20 o   24.453   1.0534   6.0284   0.5151   5.9478   0.7293   6.1086   0.7277   24.288   1.5014   24.617   1.4780 -0.3292999 2.106768 
1 1 1   33    6   21 o   17.201   1.4040   3.0064   0.4830   3.0261   0.6878   2.9872   0.6784   17.256   1.9929   17.147   1.9781 0.1090450 2.807941 
1 1 1   33    6   22 o   17.114   1.3635   2.9857   0.4651   3.2578   0.6560   2.7106   0.6594   17.914   1.8309   16.313   2.0211 1.600235 2.727092 
1 1 1   33    6   23 o   23.577   0.9887   5.6157   0.4657   5.3260   0.6589   5.9049   0.6583   22.963   1.4348   24.191   1.3606 -1.227823 1.977325 
1 1 1   33    6   24 o   8.6404   2.0577   0.7305   0.4251   0.9009   0.6062   0.5655   0.5964   9.2981   2.9264   7.9828   2.8936 1.315331 4.115432 
1 1 1   33    6   25 o   27.225   0.8126   7.4691   0.4424   7.3474   0.6273   7.5895   0.6240   27.003   1.1616   27.448   1.1367 -0.4455509 1.625218 
1 1 1   33    6   26 o   7.9647   1.9156   0.6045   0.3811   0.8683   0.5197   0.2977   0.5604   9.0337   2.6836   6.8956   2.7344 2.138115 3.831297 
1 1 1   33    6   27 o   10.649   1.7528   1.2357   0.3670   1.3776   0.5061   1.0783   0.5331   11.336   2.3124   9.9620   2.6349 1.373678 3.505650 
1 1 1   33    6   28 o   11.929   1.5771   1.5437   0.3617   1.8897   0.4969   1.1539   0.5274   13.572   1.8306   10.286   2.5687 3.285800 3.154235 
1 1 1   33    6   29 o   23.392   0.7975   5.5267   0.3728   5.2425   0.5207   5.8256   0.5340   22.772   1.1433   24.012   1.1120 -1.239922 1.594907 
1 1 1   33    6   30 o   42.610   0.5487   18.260   0.4667   18.299   0.6412   18.215   0.6808   42.667   0.7514   42.554   0.7999 0.1132202 1.097450 
1 1 1   33    6   31 o   21.289   0.8014   4.5895   0.3410   4.5193   0.4727   4.6658   0.4924   21.122   1.1189   21.455   1.1475 -0.3324566 1.602740 
1 1 1   33    6   32 o   8.3504   1.7049   0.7688   0.3068   0.9337   0.4214   0.5828   0.4475   9.2037   2.2947   7.4971   2.5220 1.706587 3.409749 
1 1 1   33    6   33 o   17.242   0.8660   3.0419   0.2970   3.1381   0.4038   2.9284   0.4385   17.561   1.1496   16.924   1.2954 0.6364269 1.731967 
1 1 1   33    6   34 o   15.592   1.0736   2.4332   0.3291   2.9803   0.5278   2.0852   0.4210   16.968   1.5552   14.216   1.4806 2.752421 2.147272 
1 1 1   33    6   35 o   19.363   0.7095   3.8117   0.2746   3.9913   0.3891   3.6336   0.3875   19.824   0.9813   18.902   1.0250 0.9222050 1.419006 
1 1 1   33    6   36 o   5.3121   1.4634   0.1961   0.2293   0.3275   0.3269   0.0689   0.3218   5.8815   2.1415   4.7428   1.9950 1.138741 2.926735 
1 1 1   33    6   37 o   8.3671   1.3745   0.7795   0.2242   0.7772   0.2965   0.7826   0.3426   8.3955   1.8171   8.3387   2.0628 0.5675983E-01 2.748999 
1 1 1   33    6   38 o   16.177   0.7157   2.6697   0.2292   2.7508   0.3520   2.6100   0.3020   16.365   1.0756   15.989   0.9444 0.3759842 1.431355 
1 1 1   33    6   39 o   10.887   0.9908   1.2489   0.2155   1.3149   0.3128   1.1891   0.2974   11.160   1.4012   10.613   1.4012 0.5472116 1.981575 
1 1 1   33    6   40 o   6.6861   1.4095   0.5194   0.2030   0.4803   0.2929   0.5554   0.2815   6.4550   2.0349   6.9172   1.9508 -0.4622440 2.818923 
1 1 1   33    6   41 o   18.202   0.5222   3.3783   0.1900   3.2835   0.2656   3.4778   0.2720   17.940   0.7402   18.464   0.7367 -0.5248890 1.044332 
1 1 1   33    6   42 o   7.9964   1.0759   0.7170   0.1678   0.8064   0.2349   0.6240   0.2397   8.6422   1.3591   7.3506   1.6683 1.291613 2.151829 
1 1 1   33    6   43 o   3.9902   1.1738   0.0817   0.1559   0.1545   0.2275   0.0174   0.2140   4.3433   1.7359   3.6371   1.5805 0.7061248 2.347657 
1 1 1   33    6   44 o   3.9195   1.1317   0.1030   0.1424   0.0420   0.2057   0.1592   0.1972   3.6523   1.5677   4.1868   1.6326 -0.5345373 2.263429 
1 1 1   33    6   45 o   12.917   0.5392   1.7204   0.1386   1.6468   0.1855   1.8135   0.2086   12.622   0.7347   13.212   0.7894 -0.5900631 1.078442 
1 1 1   33    6   46 o   4.2092   1.0627   0.1845   0.1186   0.2806   0.1671   0.0869   0.1684   4.8523   1.5379   3.5661   1.4672 1.286147 2.125483 
1 1 1   33    6   47 o   8.2539   0.6487   0.7263   0.1068   0.6721   0.1453   0.7901   0.1576   7.9205   0.9173   8.5873   0.9176 -0.6668234 1.297473 
1 1 1   33    6   48 o   3.1537   0.8980   0.0782   0.0872   0.0490   0.1177   0.1136   0.1296   2.9026   1.2131   3.4047   1.3244 -0.5021744 1.795978 
1 1 1   33    6   49 o   3.0912   0.8654   0.0869   0.0796   0.0643   0.1076   0.1142   0.1183   2.8827   1.1772   3.2996   1.2688 -0.4168732 1.730797 
1 1 1   33    6   50 o   6.8972   0.5372   0.5086   0.0715   0.5048   0.0900   0.5150   0.1176   6.9249   0.6498   6.8695   0.8557 0.5545521E-01 1.074416 
1 1 1   33    6   51 o   6.1628   0.5239   0.3949   0.0627   0.2826   0.0824   0.5493   0.0966   5.1134   0.8056   7.2122   0.6700 -2.098796 1.047796 
1 1 1   33    6   52 o   2.8936   0.7848   0.0806   0.0637   0.0863   0.0888   0.0746   0.0915   2.9365   1.1078   2.8506   1.1119 0.8595967E-01 1.569613 
1 1 1   33    6   53 o   4.0708   0.6826   0.1945   0.0551   0.2241   0.0742   0.1583   0.0822   4.4740   0.8598   3.6676   1.0605 0.8063881 1.365249 
1 1 1   33    6   54 o   3.0484   0.7008   0.0962   0.0532   0.0361   0.0740   0.1604   0.0765   2.3871   0.9757   3.7098   1.0061 -1.322731 1.401537 
1 1 1   33    6   55 o   2.7428   0.6858   0.0740   0.0491   0.0353   0.0692   0.1135   0.0698   2.3296   0.9464   3.1560   0.9927 -0.8263848 1.371508 
1 1 1   33    6   56 o   3.2713   0.6806   0.1218   0.0468   0.1189   0.0600   0.1264   0.0746   3.2331   0.8971   3.3095   1.0239 -0.7637930E-01 1.361294 
1 1 1   33    6   57 o   3.3633   0.6192   0.1195   0.0417   0.0867   0.0526   0.1754   0.0686   2.7955   0.8583   3.9310   0.8928 -1.135513 1.238456 
1 1 1   33    6   58 o   2.8059   0.6627   0.0852   0.0441   0.0698   0.0622   0.1007   0.0624   2.6183   0.9357   2.9935   0.9386 -0.3752260 1.325366 
1 1 1   33    6   59 o   2.9806   0.6320   0.0998   0.0406   0.0970   0.0566   0.1028   0.0583   2.9410   0.8884   3.0203   0.8993 -0.7930088E-01 1.264078 
1 1 1   33    7    0 o   23.953   1.2914   5.8586   0.8649   5.8586   0.8649   5.8586   0.8649   23.953   1.8264   23.953   1.8264 0.000000 0.000000 
1 1 1   33    7    1 o   18.559   1.6259   3.4942   0.5964   2.8314   0.8281   4.2082   0.8595   16.709   2.4780   20.410   2.1057 -3.700787 3.251814 
1 1 1   33    7    2 o   40.608   0.8474   16.546   0.6881   16.212   0.9721   16.881   0.9741   40.195   1.2092   41.020   1.1874 -0.8242302 1.694730 
1 1 1   33    7    3 o   47.259   0.8159   22.376   0.7690   22.759   1.1355   22.051   1.0451   47.627   1.1921   46.891   1.1144 0.7367058 1.631836 
1 1 1   33    7    4 o   32.232   1.0938   10.432   0.7012   10.599   1.0524   10.298   0.9402   32.455   1.6214   32.009   1.4687 0.4459801 2.187674 
1 1 1   33    7    5 o   19.941   1.5907   4.0695   0.6271   3.4977   0.9092   4.5882   0.8659   18.568   2.4485   21.314   2.0314 -2.745930 3.181470 
1 1 1   33    7    6 o   64.306   0.7020   41.445   0.9026   40.081   1.2668   42.850   1.2862   63.231   1.0018   65.381   0.9836 -2.150650 1.403919 
1 1 1   33    7    7 o   42.244   0.9655   17.860   0.7997   17.583   1.0299   18.282   1.2691   41.851   1.2304   42.637   1.4883 -0.7854538 1.931000 
1 1 1   33    7    8 o   7.4556   2.2434  -0.1498   0.6187   0.4626   0.8748  -0.7628   0.8752   8.6810   3.4246   6.2302   2.8987 2.450809 4.486710 
1 1 1   33    7    9 o   18.923   1.6606   3.6374   0.6279   3.4949   0.8932   3.7766   0.8829   18.550   2.4077   19.297   2.2876 -0.7476330 3.321118 
1 1 1   33    7   10 o   37.458   0.9075   14.096   0.6799   14.087   0.9585   14.105   0.9644   37.447   1.2798   37.470   1.2870 -0.2297211E-01 1.814995 
1 1 1   33    7   11 o   12.676   2.0980   1.7130   0.5227   1.7646   0.7271   1.6579   0.7521   12.884   2.8928   12.468   3.0395 0.4157829 4.196051 
1 1 1   33    7   12 o   42.491   0.7564   18.143   0.6403   18.449   0.8720   17.785   0.9431   42.887   1.0166   42.095   1.1202 0.7922020 1.512757 
1 1 1   33    7   13 o   37.932   0.7775   14.438   0.5892   14.381   0.8139   14.501   0.8542   37.856   1.0750   38.007   1.1237 -0.1515007 1.555085 
1 1 1   33    7   14 o   29.718   0.9023   8.8761   0.5363   8.9688   0.7603   8.7842   0.7565   29.873   1.2726   29.563   1.2795 0.3098755 1.804583 
1 1 1   33    7   15 o   8.2642   2.1652   0.5262   0.4848   0.2784   0.6749   0.7904   0.6969   7.4013   2.9766   9.1270   3.1453 -1.725646 4.330453 
1 1 1   33    7   16 o   7.0998   2.0679   0.1623   0.4771   0.0030   0.6670   0.3290   0.6826   6.6269   2.8330   7.5726   3.0131 -0.9456644 4.135779 
1 1 1   33    7   17 o   37.840   0.7189   14.373   0.5440   14.626   0.7730   14.125   0.7658   38.170   1.0126   37.511   1.0208 0.6595459 1.437843 
1 1 1   33    7   18 o   30.565   0.8147   9.3903   0.4978   9.2876   0.6921   9.5004   0.7167   30.394   1.1385   30.737   1.1658 -0.3421726 1.629479 
1 1 1   33    7   19 o   43.002   0.6388   18.558   0.5494   18.763   0.7815   18.359   0.7724   43.237   0.9038   42.768   0.9031 0.4682007 1.277637 
1 1 1   33    7   20 o   29.110   0.8048   8.5273   0.4685   8.5733   0.6618   8.4810   0.6634   29.190   1.1336   29.031   1.1427 0.1590843 1.609540 
1 1 1   33    7   21 o   27.224   0.8143   7.4623   0.4433   7.5579   0.6258   7.3659   0.6282   27.401   1.1419   27.047   1.1613 0.3533592 1.628678 
1 1 1   33    7   22 o   26.884   0.7885   7.2776   0.4239   7.3525   0.5977   7.2017   0.6013   27.025   1.1058   26.744   1.1242 0.2816639 1.576905 
1 1 1   33    7   23 o   25.965   0.7929   6.7958   0.4116   6.9478   0.5779   6.6393   0.5863   26.264   1.1002   25.667   1.1422 0.5970669 1.585891 
1 1 1   33    7   24 o   16.430   1.1371   2.7467   0.3735   2.8081   0.5251   2.6838   0.5314   16.620   1.5796   16.239   1.6361 0.3817787 2.274222 
1 1 1   33    7   25 o   25.847   0.7793   6.7401   0.4028   6.6651   0.5709   6.8145   0.5685   25.702   1.1106   25.992   1.0937 -0.2899456 1.558674 
1 1 1   33    7   26 o   23.587   0.8072   5.6147   0.3800   5.1218   0.5284   6.1423   0.5467   22.510   1.1738   24.665   1.1084 -2.154943 1.614402 
1 1 1   33    7   27 o   10.750   1.5913   1.2435   0.3373   1.5076   0.4715   0.9669   0.4826   12.084   1.9509   9.4152   2.5146 2.669207 3.182622 
1 1 1   33    7   28 f   6.2932   1.7551   0.2002   0.3433   0.4925   0.4838  -0.0963   0.4873   7.2595   2.6086   5.3270   2.3488 1.932460 3.510238 
1 1 1   33    7   29 o   9.7295   1.6908   1.0435   0.3296   0.8476   0.4680   1.2364   0.4644   8.7969   2.5262   10.662   2.2480 -1.865122 3.381620 
1 1 1   33    7   30 o   22.945   0.7406   5.3322   0.3398   5.3762   0.4841   5.2896   0.4771   23.037   1.0508   22.853   1.0439 0.1844215 1.481162 
1 1 1   33    7   31 o   23.445   0.7002   5.5701   0.3281   5.3570   0.4646   5.7823   0.4635   22.991   1.0103   23.899   0.9697 -0.9077911 1.400406 
1 1 1   33    7   32 o   5.9210   1.6375   0.2616   0.2811   0.2704   0.3915   0.2521   0.4039   5.9303   2.3028   5.9117   2.3286 0.1854801E-01 3.274965 
1 1 1   33    7   33 o   18.614   0.8834   3.5474   0.3283   3.5935   0.4797   3.5068   0.4503   18.716   1.2815   18.512   1.2162 0.2038174 1.766738 
1 1 1   33    7   34 f   32.530   0.4857   10.668   0.3150   10.697   0.4647   10.644   0.4285   32.560   0.7136   32.500   0.6592 0.5999374E-01 0.9714862 
1 1 1   33    7   35 o   9.0752   1.3202   0.8751   0.2363   0.5834   0.3142   1.2553   0.3586   7.2309   2.0677   10.920   1.6422 -3.688638 2.640491 
1 1 1   33    7   36 o   20.137   0.6701   4.1901   0.2596   4.3541   0.3293   3.9207   0.4220   20.723   0.7945   19.552   1.0793 1.171303 1.340163 
1 1 1   33    7   37 o   6.0382   1.4670   0.3886   0.2136   0.3643   0.2886   0.4180   0.3175   5.8650   2.0238   6.2115   2.1243 -0.3465152 2.934026 
1 1 1   33    7   38 o   4.4109   1.3201   0.0672   0.2018   0.1165   0.2734   0.0082   0.2992   4.5417   1.8693   4.2802   1.8646 0.2615266 2.640254 
1 1 1   33    7   39 o   9.4203   1.0171   0.9430   0.1907   0.8716   0.2551   1.0336   0.2872   9.0303   1.4126   9.8103   1.4638 -0.7799892 2.034194 
1 1 1   33    7   40 o   4.5860   1.2999   0.1151   0.1934  -0.0739   0.2709   0.3116   0.2762   3.7644   1.6984   5.4076   1.9683 -1.643162 2.599776 
1 1 1   33    7   41 o   5.3304   1.2787   0.2910   0.1812   0.5134   0.2536   0.0589   0.2591   6.5476   1.8532   4.1133   1.7623 2.434330 2.557338 
1 1 1   33    7   42 o   5.2807   1.2687   0.3199   0.1584   0.3006   0.2070   0.3471   0.2461   5.1185   1.7154   5.4429   1.8697 -0.3244009 2.537402 
1 1 1   33    7   43 o   7.1309   1.0355   0.5862   0.1423   0.5786   0.1925   0.5954   0.2114   7.1191   1.4017   7.1427   1.5245 -0.2360821E-01 2.070973 
1 1 1   33    7   44 o   8.8660   0.7547   0.8402   0.1335   0.7770   0.1818   0.9141   0.1966   8.5049   1.0690   9.2272   1.0655 -0.7222481 1.509332 
1 1 1   33    7   45 o   6.5256   0.9028   0.4898   0.1147   0.6046   0.1619   0.3742   0.1624   7.4551   1.0861   5.5960   1.4425 1.859132 1.805668 
1 1 1   33    7   46 o   4.7898   0.9773   0.2781   0.0992   0.2484   0.1407   0.3075   0.1400   4.5312   1.4066   5.0484   1.3572 -0.5172639 1.954606 
1 1 1   33    7   47 o   4.4357   0.9300   0.2379   0.0900   0.1804   0.1231   0.3038   0.1319   3.8940   1.3226   4.9774   1.3079 -1.083344 1.860082 
1 1 1   33    7   48 o   2.6978   0.8254   0.0189   0.0826  -0.0180   0.1139   0.0598   0.1200   2.4565   1.1052   2.9390   1.2264 -0.4824574 1.650896 
1 1 1   33    7   49 o   4.8789   0.8060   0.2869   0.0763   0.2964   0.0984   0.2725   0.1206   5.0709   1.0061   4.6870   1.2595 0.3839002 1.612047 
1 1 1   33    7   50 o   3.1250   0.8083   0.1049   0.0664   0.1197   0.0904   0.0874   0.0980   3.2549   1.1315   2.9951   1.1546 0.2597637 1.616568 
1 1 1   33    7   51 o   5.5320   0.5264   0.3237   0.0579   0.2943   0.0770   0.3619   0.0878   5.2516   0.7332   5.8123   0.7556 -0.5606890 1.052859 
1 1 1   33    7   52 o   2.6819   0.7351   0.0641   0.0566   0.0759   0.0772   0.0504   0.0831   2.7736   1.0358   2.5902   1.0433 0.1834698 1.470158 
1 1 1   33    7   53 o   2.1564   0.6662   0.0008   0.0543   0.0001   0.0763   0.0015   0.0774   2.1447   0.9378   2.1681   0.9465 -0.2343345E-01 1.332456 
1 1 1   33    7   54 o   2.7369   0.6992   0.0766   0.0492   0.0784   0.0693   0.0749   0.0699   2.7538   0.9875   2.7201   0.9901 0.3370285E-01 1.398384 
1 1 1   33    7   55 o   2.9805   0.6690   0.0909   0.0474   0.0435   0.0635   0.1510   0.0714   2.3476   0.9236   3.6133   0.9680 -1.265730 1.337963 
1 1 1   33    7   56 o   3.1517   0.6353   0.1153   0.0429   0.1358   0.0557   0.0854   0.0672   3.4819   0.8135   2.8215   0.9761 0.6603220 1.270645 
1 1 1   33    7   57 o   2.5701   0.6431   0.0663   0.0407   0.0597   0.0524   0.0763   0.0648   2.4338   0.8601   2.7064   0.9562 -0.2726207 1.286161 
1 1 1   33    7   58 o   2.5683   0.6528   0.0662   0.0429   0.0577   0.0615   0.0743   0.0599   2.4786   0.9248   2.6579   0.9216 -0.1793609 1.305635 
1 1 1   33    8    0 o   18.652   1.4897   3.6320   0.7687   3.6320   0.7687   3.6320   0.7687   18.652   2.1068   18.652   2.1068 0.000000 0.000000 
1 1 1   33    8    1 o   26.461   1.0685   7.0514   0.5652   6.8659   0.8040   7.2325   0.7947   26.114   1.5394   26.809   1.4821 -0.6948376 2.136930 
1 1 1   33    8    2 o   19.365   1.4271   3.8087   0.5493   3.3214   0.7761   4.2979   0.7775   18.105   2.1434   20.625   1.8849 -2.520710 2.854276 
1 1 1   33    8    3 o   38.586   0.7951   14.945   0.6134   14.887   0.8771   15.000   0.8581   38.511   1.1388   38.660   1.1098 -0.1488571 1.590178 
1 1 1   33    8    4 o   26.790   1.1617   7.2148   0.6147   7.3551   0.9513   7.1142   0.8054   26.998   1.7618   26.583   1.5148 0.4145775 2.323449 
1 1 1   33    8    5 o   25.227   1.1079   6.4114   0.5589   6.4857   0.7852   6.3352   0.7956   25.377   1.5470   25.077   1.5864 0.3006783 2.215825 
1 1 1   33    8    6 o   11.900   2.2632   1.5052   0.5509   1.6480   0.7955   1.3737   0.7636   12.415   3.1877   11.384   3.2136 1.030934 4.526460 
1 1 1   33    8    7 o   8.7785   2.3792   0.5420   0.5833   0.3882   0.7817   0.7354   0.8764   8.1336   3.2281   9.4234   3.4961 -1.289803 4.758498 
1 1 1   33    8    8 o   62.961   0.6874   39.792   0.8638   39.169   1.2569   40.349   1.1891   62.488   1.0057   63.435   0.9373 -0.9475784 1.374734 
1 1 1   33    8    9 o   24.562   1.1694   6.0911   0.5737   6.4206   0.8093   5.7581   0.8135   25.237   1.6033   23.887   1.7028 1.349752 2.338836 
1 1 1   33    8   10 o   17.488   1.6119   3.1109   0.5630   2.9046   0.7919   3.3218   0.8005   16.893   2.3438   18.083   2.2135 -1.189718 3.223747 
1 1 1   33    8   11 o   16.751   1.6519   2.8555   0.5532   2.7798   0.7690   2.9367   0.7964   16.523   2.3271   16.980   2.3452 -0.4575691 3.303838 
1 1 1   33    8   12 o   21.906   1.2499   4.8602   0.5461   5.2886   0.7734   4.4343   0.7711   22.881   1.6900   20.932   1.8420 1.949108 2.499812 
1 1 1   33    8   13 o   16.148   1.4888   2.6629   0.4777   2.9958   0.6743   2.3274   0.6770   17.183   1.9622   15.113   2.2397 2.070561 2.977681 
1 1 1   33    8   14 o   31.244   0.8092   9.8144   0.5056   9.7235   0.7156   9.9052   0.7146   31.098   1.1505   31.389   1.1383 -0.2909813 1.618449 
1 1 1   33    8   15 o   10.532   2.0431   1.1892   0.4503   1.4438   0.6282   0.9201   0.6458   11.600   2.7467   9.4635   3.0254 2.136763 4.086257 
1 1 1   33    8   16 o   37.746   0.6836   14.299   0.5159   13.946   0.7168   14.678   0.7430   37.264   0.9618   38.228   0.9718 -0.9633980 1.367290 
1 1 1   33    8   17 o   18.796   1.1564   3.5767   0.4340   3.3026   0.6048   3.8675   0.6231   18.049   1.6756   19.544   1.5941 -1.495378 2.312755 
1 1 1   33    8   18 o   39.671   0.6528   15.790   0.5175   16.195   0.7510   15.424   0.7140   40.153   0.9352   39.189   0.9110 0.9637604 1.305568 
1 1 1   33    8   19 o   27.535   0.7807   7.6339   0.4295   7.6638   0.5947   7.6013   0.6209   27.596   1.0775   27.474   1.1299 0.1213093 1.561323 
1 1 1   33    8   20 o   46.993   0.5519   22.164   0.5187   22.314   0.7343   22.014   0.7329   47.153   0.7786   46.834   0.7825 0.3189507 1.103875 
1 1 1   33    8   21 o   24.778   0.8031   6.1907   0.3980   6.1162   0.5609   6.2661   0.5647   24.627   1.1389   24.929   1.1326 -0.3010902 1.606172 
1 1 1   33    8   22 o   12.565   1.4501   1.6452   0.3559   1.5012   0.4944   1.8001   0.5129   11.888   2.1588   13.242   1.9367 -1.354132 2.900227 
1 1 1   33    8   23 o   9.6604   1.7803   1.0143   0.3480   1.0783   0.4912   0.9497   0.4932   9.9632   2.4733   9.3575   2.5614 0.6056881 3.560624 
1 1 1   33    8   24 o   5.4499   1.6408  -0.0449   0.3297   0.2435   0.4586  -0.3533   0.4742   6.2299   2.4726   4.6698   2.1576 1.560108 3.281623 
1 1 1   33    8   25 o   28.751   0.6248   8.2985   0.3585   7.5748   0.4937   9.1063   0.5215   27.425   0.9000   30.078   0.8670 -2.652464 1.249683 
1 1 1   33    8   26 o   7.9609   1.7819   0.6700   0.3169   0.6513   0.4349   0.6911   0.4629   7.8484   2.4800   8.0735   2.5593 -0.2250557 3.563746 
1 1 1   33    8   27 o   9.8780   1.5402   1.0667   0.3041   1.3444   0.4201   0.7610   0.4407   11.391   1.8440   8.3652   2.4675 3.025645 3.080399 
1 1 1   33    8   28 o   12.289   1.2410   1.5673   0.3047   1.6128   0.4267   1.5199   0.4354   12.482   1.7090   12.095   1.7999 0.3871145 2.482051 
1 1 1   33    8   29 o   10.199   1.4104   1.1227   0.2803   0.8045   0.3901   1.4622   0.4029   8.5302   2.2529   11.867   1.6976 -3.336617 2.820888 
1 1 1   33    8   30 o   17.905   0.7929   3.2637   0.2838   3.2602   0.4066   3.2670   0.3964   17.892   1.1363   17.919   1.1061 -0.2719116E-01 1.585760 
1 1 1   33    8   31 o   16.841   0.7883   2.8926   0.2653   2.8442   0.3800   2.9386   0.3707   16.696   1.1379   16.985   1.0912 -0.2885647 1.576536 
1 1 1   33    8   32 o   5.9970   1.5040   0.3189   0.2404   0.5428   0.3400   0.0950   0.3400   7.0394   2.1868   4.9547   2.0654 2.084680 3.007994 
1 1 1   33    8   33 o   9.4460   1.2412   0.9703   0.2258   0.9934   0.3214   0.9478   0.3175   9.5629   1.7451   9.3291   1.7656 0.2338562 2.482467 
1 1 1   33    8   34 o   7.1215   1.4890   0.5675   0.2267   0.5387   0.3124   0.5995   0.3294   6.9476   2.0840   7.2953   2.1275 -0.3476267 2.978082 
1 1 1   33    8   35 o   6.2445   1.4654   0.4262   0.2144   0.4665   0.2953   0.3812   0.3118   6.4685   2.0435   6.0205   2.1010 0.4480066 2.930837 
1 1 1   33    8   36 o   4.4739   1.3299   0.0806   0.2018   0.0768   0.2790   0.0848   0.2923   4.4190   1.8582   4.5288   1.9031 -0.1098518 2.659804 
1 1 1   33    8   37 o   11.455   0.8661   1.3928   0.1955   1.5025   0.2627   1.2565   0.2927   12.022   1.0926   10.888   1.3443 1.133837 1.732286 
1 1 1   33    8   38 o   6.5350   1.2570   0.4998   0.1780   0.6781   0.2455   0.3020   0.2586   7.7357   1.6368   5.3344   1.9081 2.401336 2.513966 
1 1 1   33    8   39 o   4.1347   1.1858   0.1080   0.1553   0.0382   0.2172   0.1809   0.2221   3.7756   1.6154   4.4938   1.7364 -0.7182124 2.371608 
1 1 1   33    8   40 o   9.2346   0.7929   0.9119   0.1439   0.7232   0.2023   1.1052   0.2048   8.2039   1.2329   10.265   0.9973 -2.061579 1.585731 
1 1 1   33    8   41 o   3.8660   1.1245   0.0939   0.1420   0.0190   0.2173   0.1497   0.1877   3.6393   1.5872   4.0928   1.5933 -0.4534533 2.248959 
1 1 1   33    8   42 o   3.6160   1.0766   0.0516   0.1372  -0.0529   0.2031   0.1393   0.1860   3.2373   1.4650   3.9947   1.5781 -0.7573051 2.153270 
1 1 1   33    8   43 o   5.2824   1.1297   0.3361   0.1291   0.3591   0.1918   0.3170   0.1744   5.4255   1.6341   5.1392   1.5604 0.2862625 2.259471 
1 1 1   33    8   44 o   4.0376   1.0616   0.1749   0.1155   0.1395   0.1668   0.2074   0.1601   3.8215   1.4991   4.2537   1.5036 -0.4322112 2.123195 
1 1 1   33    8   45 f   4.7383   1.0620   0.2829   0.1151   0.2273   0.1686   0.3313   0.1574   4.3281   1.5416   5.1485   1.4610 -0.8203678 2.123916 
1 1 1   33    8   46 o   4.4341   0.9777   0.2477   0.0964   0.2715   0.1361   0.2236   0.1366   4.6413   1.3719   4.2270   1.3933 0.4142904 1.955363 
1 1 1   33    8   47 o   3.9373   0.9176   0.1912   0.0837   0.1891   0.1156   0.1934   0.1213   3.9212   1.2820   3.9534   1.3132 -0.3219652E-01 1.835210 
1 1 1   33    8   48 o   2.9419   0.8446   0.0708   0.0778   0.0856   0.1029   0.0510   0.1187   3.0086   1.1782   2.8751   1.2106 0.1335039 1.689296 
1 1 1   33    8   49 o   5.2029   0.6588   0.3055   0.0661   0.3189   0.0881   0.2883   0.1000   5.4285   0.8113   4.9773   1.0383 0.4511619 1.317677 
1 1 1   33    8   50 o   5.0635   0.6226   0.2894   0.0602   0.3171   0.0801   0.2533   0.0913   5.4508   0.7345   4.6761   1.0055 0.7747693 1.245235 
1 1 1   33    8   51 o   1.9899   0.6483  -0.0491   0.0607  -0.0217   0.0821  -0.0821   0.0901   2.0827   0.9376   1.8971   0.8956 0.1855482 1.296574 
1 1 1   33    8   52 o   2.2976   0.6865   0.0210   0.0540   0.0194   0.0723   0.0231   0.0812   2.2338   0.9427   2.3614   0.9982 -0.1276512 1.373034 
1 1 1   33    8   53 o   2.4216   0.6829   0.0378   0.0511   0.0056   0.0704   0.0738   0.0743   2.1071   0.9109   2.7361   1.0176 -0.6289721 1.365729 
1 1 1   33    8   54 o   5.2613   0.3417   0.2646   0.0347   0.2052   0.0428   0.3776   0.0590   4.4664   0.4792   6.0561   0.4873 -1.589725 0.6834589 
1 1 1   33    8   55 o   2.2700   0.6288   0.0310   0.0444   0.0729   0.0626  -0.0113   0.0629   2.6559   0.9399   1.8842   0.8356 0.7716664 1.257633 
1 1 1   33    8   56 o   2.1973   0.6476   0.0167   0.0489  -0.0191   0.0706   0.0499   0.0679   1.9434   0.8724   2.4511   0.9573 -0.5076867 1.295151 
1 1 1   33    8   57 o   3.7239   0.5493   0.1537   0.0396   0.1565   0.0564   0.1510   0.0556   3.7588   0.7762   3.6890   0.7774 0.6983089E-01 1.098597 
1 1 1   33    9    0 o   7.6987   2.6608   0.8957   0.6789   0.8957   0.6789   0.8957   0.6789   7.6987   3.7630   7.6987   3.7630 0.000000 0.000000 
1 1 1   33    9    1 o   18.452   1.3466   3.4603   0.4935   2.9844   0.6956   3.9427   0.7002   17.154   2.0274   19.750   1.7728 -2.595121 2.693142 
1 1 1   33    9    2 f   40.198   0.7222   16.215   0.5806   16.349   0.8291   16.085   0.8132   40.361   1.0271   40.035   1.0157 0.3256569 1.444455 
1 1 1   33    9    3 o   38.688   0.7392   15.025   0.5720   15.114   0.8117   14.936   0.8061   38.803   1.0459   38.573   1.0448 0.2294121 1.478401 
1 1 1   33    9    4 o   41.987   0.7381   17.673   0.6187   18.088   0.9068   17.312   0.8462   42.443   1.0682   41.530   1.0188 0.9128952 1.476126 
1 1 1   33    9    5 o   29.155   0.9533   8.5434   0.5550   8.7840   0.8123   8.3328   0.7601   29.536   1.3752   28.775   1.3207 0.7608719 1.906677 
1 1 1   33    9    6 o   27.646   0.9405   7.6750   0.5194   7.2370   0.7149   8.1646   0.7558   26.812   1.3331   28.479   1.3270 -1.667364 1.880969 
1 1 1   33    9    7 o   44.813   0.6920   20.139   0.6198   20.653   0.8960   19.666   0.8584   45.359   0.9876   44.266   0.9696 1.093674 1.384015 
1 1 1   33    9    8 o   10.230   2.3080   1.0196   0.5166   0.8367   0.6434   1.3515   0.8668   9.1510   3.0240   11.309   3.4875 -2.158259 4.616007 
1 1 1   33    9    9 o   16.493   1.5214   2.7799   0.4975   2.3370   0.6947   3.2464   0.7129   15.118   2.2976   17.867   1.9950 -2.748958 3.042861 
1 1 1   33    9   10 o   25.744   0.9946   6.6862   0.5120   6.5395   0.7228   6.8340   0.7255   25.458   1.4195   26.029   1.3936 -0.5710697 1.989249 
1 1 1   33    9   11 o   25.233   1.0000   6.4231   0.5042   6.0759   0.7051   6.7864   0.7214   24.532   1.4372   25.934   1.3907 -1.402687 1.999925 
1 1 1   33    9   12 o   36.636   0.7642   13.500   0.5597   13.035   0.7905   13.968   0.7926   35.999   1.0979   37.273   1.0632 -1.273369 1.528329 
1 1 1   33    9   13 o   28.862   0.8913   8.3634   0.5126   9.4550   0.7487   7.4003   0.7032   30.635   1.2220   27.090   1.2980 3.545198 1.782668 
1 1 1   33    9   14 o   34.891   0.7535   12.243   0.5257   12.030   0.7372   12.462   0.7499   34.583   1.0659   35.199   1.0652 -0.6157227 1.506933 
1 1 1   33    9   15 o   21.176   1.1446   4.5677   0.4824   4.8264   0.6634   4.2776   0.7027   21.833   1.5194   20.520   1.7123 1.313021 2.289191 
1 1 1   33    9   16 o   17.657   1.1910   3.1865   0.4123   2.4297   0.5724   4.0027   0.5945   15.435   1.8542   19.879   1.4952 -4.443893 2.381959 
1 1 1   33    9   17 o   39.601   0.5975   15.758   0.4730   15.932   0.6594   15.573   0.6788   39.831   0.8277   39.372   0.8620 0.4587173 1.195081 
1 1 1   33    9   18 o   12.650   1.5341   1.6727   0.3766   1.4080   0.5201   1.9646   0.5461   11.463   2.3493   13.838   1.9734 -2.374196 3.068127 
1 1 1   33    9   19 o   25.426   0.7602   6.5189   0.3862   6.5304   0.5347   6.5062   0.5584   25.454   1.0503   25.398   1.0994 0.5678368E-01 1.520445 
1 1 1   33    9   20 o   21.848   0.8490   4.8187   0.3700   4.3620   0.5133   5.3129   0.5339   20.765   1.2360   22.932   1.1642 -2.166857 1.697946 
1 1 1   33    9   21 o   15.252   1.1197   2.3749   0.3413   2.4491   0.4801   2.2992   0.4854   15.499   1.5489   15.005   1.6174 0.4946976 2.239434 
1 1 1   33    9   22 o   7.2870   1.7822   0.5043   0.3228   0.3293   0.4537   0.6838   0.4595   6.5171   2.4911   8.0570   2.5494 -1.539866 3.564410 
1 1 1   33    9   23 o   29.202   0.6410   8.5816   0.3737   8.4231   0.5109   8.7639   0.5479   28.918   0.8833   29.486   0.9291 -0.5679989 1.281990 
1 1 1   33    9   24 o   15.439   1.0654   2.4319   0.3269   2.0779   0.4503   2.8265   0.4753   14.236   1.5814   16.641   1.4280 -2.405423 2.130752 
1 1 1   33    9   25 o   4.9050   1.5436  -0.1508   0.3100   0.0135   0.4389  -0.3144   0.4378   5.3224   2.2874   4.4876   2.0734 0.8347960 3.087241 
1 1 1   33    9   26 o   5.4544   1.6076   0.1075   0.2911   0.1011   0.4077   0.1140   0.4159   5.4105   2.2590   5.4984   2.2878 -0.8783722E-01 3.215110 
1 1 1   33    9   27 o   11.270   1.2985   1.3478   0.2853   1.4584   0.4023   1.2359   0.4045   11.846   1.6981   10.693   1.9650 1.152901 2.597049 
1 1 1   33    9   28 o   12.622   1.0925   1.6441   0.2745   1.4404   0.3786   1.8699   0.3987   11.782   1.6067   13.461   1.4809 -1.678890 2.185051 
1 1 1   33    9   29 o   5.2169   1.5055   0.1335   0.2511   0.2324   0.3537   0.0330   0.3566   5.5844   2.1844   4.8494   2.0722 0.7349434 3.010929 
1 1 1   33    9   30 o   30.025   0.4992   9.0793   0.2984   8.9410   0.4018   9.2494   0.4456   29.782   0.6746   30.268   0.7361 -0.4861717 0.9984059 
1 1 1   33    9   31 o   8.4604   1.4292   0.8011   0.2388   0.8555   0.3349   0.7449   0.3405   8.7770   1.9581   8.1437   2.0824 0.6333265 2.858426 
1 1 1   33    9   32 o   28.141   0.5424   7.9633   0.2987   8.2824   0.4782   7.7591   0.3826   28.567   0.8369   27.715   0.6902 0.8520050 1.084837 
1 1 1   33    9   33 o   6.6666   1.4078   0.4988   0.2019   0.4870   0.2821   0.5112   0.2890   6.5923   1.9810   6.7409   2.0009 -0.1485195 2.815606 
1 1 1   33    9   34 f   5.2416   1.3905   0.2534   0.1994   0.3192   0.2790   0.1848   0.2850   5.5660   1.9828   4.9171   1.9500 0.6489353 2.781007 
1 1 1   33    9   35 o   14.979   0.6438   2.2839   0.1906   2.1791   0.2488   2.4330   0.2966   14.591   0.8524   15.367   0.9650 -0.7766714 1.287550 
1 1 1   33    9   36 o   12.867   0.6545   1.7042   0.1679   1.5315   0.2327   1.8920   0.2426   12.175   0.9555   13.559   0.8946 -1.384066 1.308935 
1 1 1   33    9   37 f   6.3210   1.1964   0.4556   0.1556   0.3621   0.2100   0.5692   0.2315   5.6176   1.7136   7.0243   1.6700 -1.406650 2.392778 
1 1 1   33    9   38 o   6.3021   1.1242   0.4599   0.1417   0.4486   0.1969   0.4720   0.2041   6.2266   1.5784   6.3777   1.6011 -0.1510792 2.248352 
1 1 1   33    9   39 o   5.2548   1.1415   0.3207   0.1322   0.2807   0.1863   0.3612   0.1877   4.9580   1.6271   5.5516   1.6016 -0.5936131 2.283062 
1 1 1   33    9   40 o   11.367   0.5543   1.3387   0.1259   1.2562   0.1765   1.4240   0.1795   11.001   0.8022   11.732   0.7651 -0.7310266 1.108525 
1 1 1   33    9   41 o   4.1279   1.0779   0.1759   0.1183   0.1516   0.1673   0.2002   0.1674   3.9646   1.5134   4.2912   1.5353 -0.3266280 2.155825 
1 1 1   33    9   42 o   8.7934   0.6278   0.8142   0.1101   0.8928   0.1620   0.7467   0.1502   9.1896   0.8813   8.3972   0.8942 0.7923126 1.255506 
1 1 1   33    9   43 o   6.1292   0.8710   0.4266   0.1048   0.5244   0.1562   0.3466   0.1413   6.8630   1.1382   5.3954   1.3188 1.467629 1.742040 
1 1 1   33    9   44 o   3.2378   0.9416   0.0757   0.0985   0.1201   0.1452   0.0379   0.1341   3.5151   1.3924   2.9606   1.2681 0.5544353 1.883296 
1 1 1   33    9   45 o   6.3256   0.7874   0.4644   0.0975   0.4334   0.1344   0.4989   0.1417   6.0433   1.1536   6.6080   1.0720 -0.5646868 1.574779 
1 1 1   33    9   46 o   2.4566   0.7923  -0.0369   0.0867  -0.0315   0.1241  -0.0421   0.1212   2.4931   1.1340   2.4200   1.1069 0.7311559E-01 1.584634 
1 1 1   33    9   47 o   2.5935   0.7833   0.0265   0.0722   0.0449   0.1017   0.0077   0.1025   2.7055   1.1288   2.4815   1.0862 0.2239983 1.566527 
1 1 1   33    9   48 o   3.7426   0.7993   0.1684   0.0652   0.1838   0.0865   0.1481   0.0992   3.9417   1.0700   3.5435   1.1876 0.3981833 1.598524 
1 1 1   33    9   49 o   3.0173   0.7820   0.0922   0.0644   0.1340   0.0877   0.0433   0.0950   3.3964   1.1166   2.6383   1.0952 0.7580702 1.564058 
1 1 1   33    9   50 o   2.5381   0.7363   0.0415   0.0597   0.0322   0.0814   0.0524   0.0879   2.4316   1.0120   2.6447   1.0697 -0.2131512 1.472548 
1 1 1   33    9   51 f   3.2952   0.7343   0.1226   0.0543   0.0980   0.0733   0.1525   0.0809   2.9852   1.0209   3.6052   1.0557 -0.6199918 1.468598 
1 1 1   33    9   52 o   2.8650   0.7217   0.0867   0.0523   0.0840   0.0738   0.0894   0.0740   2.8367   1.0189   2.8933   1.0225 -0.5656815E-01 1.443484 
1 1 1   33    9   53 o   2.1287   0.6393  -0.0079   0.0516  -0.0720   0.0729   0.0565   0.0731   1.6987   0.8033   2.5586   0.9946 -0.8599032 1.278512 
1 1 1   33    9   54 o   4.0987   0.5103   0.1793   0.0407   0.1551   0.0547   0.2094   0.0610   3.7504   0.7557   4.4469   0.6859 -0.6964550 1.020570 
1 1 1   33    9   55 o   2.0762   0.6234   0.0047   0.0457  -0.0237   0.0611   0.0409   0.0690   1.7738   0.8032   2.3787   0.9536 -0.6048874 1.246808 
1 1 1   33    9   56 f   2.8337   0.6808   0.0847   0.0472   0.1144   0.0677   0.0564   0.0659   3.1673   0.9740   2.5001   0.9514 0.6672449 1.361584 
1 1 1   33   10    0 o   26.492   0.9105   7.0951   0.6788   7.0951   0.6788   7.0951   0.6788   26.492   1.2877   26.492   1.2877 0.000000 0.000000 
1 1 1   33   10    1 o   24.154   0.9734   5.8981   0.4690   6.3731   0.6619   5.4193   0.6646   25.141   1.3163   23.166   1.4345 1.975410 1.946883 
1 1 1   33   10    2 o   15.066   1.5680   2.3673   0.4515   1.8094   0.6276   2.9659   0.6500   13.059   2.4922   17.074   1.9035 -4.015532 3.136030 
1 1 1   33   10    3 o   10.576   2.0175   1.1948   0.4430   0.9175   0.6189   1.4863   0.6345   9.3971   2.9568   11.755   2.7457 -2.357965 4.035019 
1 1 1   33   10    4 o   9.2955   2.0914   0.8825   0.4463   0.6463   0.6368   1.1105   0.6257   8.3987   2.9955   10.192   2.9193 -1.793680 4.182770 
1 1 1   33   10    5 o   17.112   1.4453   3.0759   0.4753   2.1505   0.6805   3.9577   0.6642   14.468   2.3516   19.757   1.6810 -5.288231 2.890608 
1 1 1   33   10    6 o   7.9601   2.0694   0.4872   0.4473   0.8302   0.6522   0.1825   0.6147   9.1042   3.0446   6.8159   2.8036 2.288281 4.138792 
1 1 1   33   10    7 o   9.1414   2.0514   0.8492   0.4283   0.6312   0.5965   1.0812   0.6153   8.2251   2.9026   10.058   2.8996 -1.832630 4.102748 
1 1 1   33   10    8 o   31.565   0.7737   9.8782   0.4847   8.8072   0.6396   11.323   0.7429   29.587   1.0809   33.543   1.1074 -3.955681 1.547476 
1 1 1   33   10    9 o   12.453   1.7771   1.6370   0.4257   1.4219   0.5708   1.9067   0.6391   11.512   2.5469   13.393   2.4790 -1.881676 3.554192 
1 1 1   33   10   10 o   10.308   1.9614   1.1404   0.4122   1.0718   0.5583   1.2226   0.6110   9.9827   2.7220   10.634   2.8246 -0.6510429 3.922736 
1 1 1   33   10   11 o   7.4544   1.9907   0.4068   0.4161   0.1678   0.5806   0.6594   0.5967   6.5998   2.7215   8.3091   2.9060 -1.709343 3.981328 
1 1 1   33   10   12 o   10.199   1.9290   1.1280   0.4052   0.9319   0.5807   1.3141   0.5656   9.3694   2.8475   11.028   2.6030 -1.659010 3.858007 
1 1 1   33   10   13 o   38.717   0.6275   15.075   0.4856   14.713   0.6937   15.423   0.6800   38.257   0.9066   39.177   0.8679 -0.9206200 1.255044 
1 1 1   33   10   14 o   21.926   0.9430   4.8655   0.4135   4.8569   0.5891   4.8739   0.5804   21.905   1.3448   21.947   1.3223 -0.4261398E-01 1.885964 
1 1 1   33   10   15 o   19.165   1.0883   3.7295   0.4167   3.9819   0.6016   3.4966   0.5778   19.792   1.5198   18.539   1.5583 1.252844 2.176654 
1 1 1   33   10   16 o   6.0768   1.8173   0.0513   0.3851  -0.1095   0.5497   0.2064   0.5398   5.6681   2.4975   6.4856   2.6406 -0.8174791 3.634625 
1 1 1   33   10   17 o   6.7320   1.8646   0.2828   0.3759   0.0524   0.5404   0.4988   0.5233   6.0280   2.5627   7.4359   2.7092 -1.407915 3.729176 
1 1 1   33   10   18 o   6.4000   1.8177   0.2342   0.3541   0.2763   0.5259   0.1993   0.4789   6.6344   2.6433   6.1656   2.4959 0.4687667 3.635411 
1 1 1   33   10   19 o   23.922   0.7338   5.7723   0.3509   5.5935   0.4886   5.9629   0.5044   23.539   1.0379   24.304   1.0376 -0.7649746 1.467552 
1 1 1   33   10   20 o   18.308   0.9293   3.4062   0.3402   3.4697   0.4813   3.3428   0.4810   18.481   1.3022   18.135   1.3262 0.3465328 1.858644 
1 1 1   33   10   21 o   26.543   0.7045   7.1155   0.3740   7.0801   0.5244   7.1522   0.5334   26.477   0.9903   26.609   1.0024 -0.1312408 1.409064 
1 1 1   33   10   22 o   20.625   0.8237   4.3261   0.3388   4.7078   0.4794   3.9454   0.4788   21.549   1.1122   19.702   1.2152 1.847923 1.647322 
1 1 1   33   10   23 o   13.700   1.1304   1.9306   0.3093   1.8144   0.4249   2.0615   0.4511   13.262   1.6019   14.138   1.5955 -0.8759890 2.260891 
1 1 1   33   10   24 o   16.159   0.9134   2.6735   0.2947   2.8002   0.4123   2.5411   0.4214   16.564   1.2446   15.755   1.3373 0.8094521 1.826898 
1 1 1   33   10   25 o   12.779   1.1122   1.7067   0.2812   1.9053   0.3879   1.4868   0.4082   13.609   1.4252   11.950   1.7079 1.659692 2.224455 
1 1 1   33   10   26 o   12.067   1.2746   1.6212   0.2835   2.0060   0.3806   1.1420   0.4247   13.968   1.3624   10.166   2.1546 3.802155 2.549230 
1 1 1   33   10   27 o   10.346   1.2713   1.1610   0.2525   1.2733   0.3389   1.0208   0.3785   11.071   1.5305   9.6202   2.0304 1.450546 2.542573 
1 1 1   33   10   28 o   5.9436   1.4941   0.3056   0.2448   0.5570   0.3346   0.0158   0.3592   7.1031   2.1619   4.7842   2.0630 2.318899 2.988268 
1 1 1   33   10   29 o   4.5773   1.3800   0.0319   0.2242   0.1099   0.3119  -0.0516   0.3226   4.8289   1.9934   4.3257   1.9088 0.5031910 2.759917 
1 1 1   33   10   30 o   19.819   0.5477   3.9827   0.2169   4.1557   0.3054   3.8067   0.3080   20.261   0.7538   19.378   0.7948 0.8824692 1.095359 
1 1 1   33   10   31 o   12.895   0.8951   1.6952   0.2239   1.8720   0.3712   1.5941   0.2807   13.362   1.3890   12.428   1.1294 0.9337950 1.790246 
1 1 1   33   10   32 o   12.392   0.7529   1.5879   0.1856   1.3889   0.2596   1.7961   0.2655   11.575   1.1214   13.209   1.0049 -1.633928 1.505760 
1 1 1   33   10   33 o   8.5398   1.0344   0.7901   0.1713   0.6678   0.2382   0.9211   0.2466   7.7422   1.5928   9.3373   1.3203 -1.595093 2.068865 
1 1 1   33   10   34 o   12.230   0.7393   1.5688   0.1775   1.6400   0.2333   1.4710   0.2734   12.613   0.9248   11.848   1.1537 0.7657881 1.478589 
1 1 1   33   10   35 o   4.1533   1.1870   0.1101   0.1560   0.1846   0.2149   0.0270   0.2268   4.4992   1.7159   3.8074   1.6404 0.6917903 2.373907 
1 1 1   33   10   36 o   4.0672   1.1375   0.1087   0.1447   0.2262   0.2011  -0.0174   0.2083   4.6629   1.6812   3.4715   1.5326 1.191307 2.274919 
1 1 1   33   10   37 o   9.3922   0.7300   0.9307   0.1371   0.9334   0.1915   0.9279   0.1962   9.4132   1.0174   9.3711   1.0470 0.4212379E-01 1.459909 
1 1 1   33   10   38 f   4.9272   1.1277   0.2804   0.1272   0.2544   0.1797   0.3065   0.1800   4.7366   1.5981   5.1178   1.5915 -0.3811598 2.255423 
1 1 1   33   10   39 o   3.0090   0.9549  -0.0377   0.1195  -0.0317   0.1660  -0.0442   0.1723   3.0066   1.3439   3.0114   1.3568 -0.4736185E-02 1.909702 
1 1 1   33   10   40 o   10.026   0.5563   1.0496   0.1111   0.9292   0.1554   1.1752   0.1587   9.4175   0.8251   10.635   0.7464 -1.217456 1.112581 
1 1 1   33   10   41 o   7.7144   0.6711   0.6447   0.1019   0.5276   0.1451   0.7591   0.1433   6.9609   1.0419   8.4679   0.8462 -1.506998 1.342261 
1 1 1   33   10   42 o   5.1087   0.9316   0.3133   0.0967   0.3815   0.1409   0.2527   0.1330   5.6602   1.2756   4.5571   1.3580 1.103028 1.863160 
1 1 1   33   10   43 o   3.2015   0.9031   0.0863   0.0893   0.1404   0.1272   0.0336   0.1254   3.5574   1.3294   2.8456   1.2228 0.7117677 1.806243 
1 1 1   33   10   44 o   4.1438   0.9251   0.2183   0.0909   0.1327   0.1389   0.2823   0.1201   3.5054   1.3694   4.7823   1.2442 -1.276950 1.850177 
1 1 1   33   10   45 o   5.7403   0.7477   0.3822   0.0831   0.4026   0.1116   0.3569   0.1244   6.0308   0.9255   5.4496   1.1746 0.5812006 1.495420 
1 1 1   33   10   46 o   3.1647   0.8568   0.1007   0.0754   0.0831   0.1008   0.1230   0.1136   2.9768   1.1661   3.3527   1.2558 -0.3758802 1.713685 
1 1 1   33   10   47 o   2.3721   0.7547  -0.0248   0.0755  -0.0566   0.1036   0.0112   0.1102   2.1702   1.0049   2.5740   1.1263 -0.4038639 1.509456 
1 1 1   33   10   48 o   7.5889   0.3884   0.6017   0.0584   0.5607   0.0869   0.6354   0.0788   7.3292   0.5928   7.8486   0.5021 -0.5194011 0.7768400 
1 1 1   33   10   49 o   4.7169   0.5863   0.2404   0.0538   0.2136   0.0708   0.2771   0.0829   4.3771   0.8382   5.0566   0.8200 -0.6794500 1.172582 
1 1 1   33   10   50 o   2.3191   0.6809   0.0273   0.0521   0.0158   0.0715   0.0403   0.0760   2.1967   0.9330   2.4414   0.9921 -0.2447114 1.361832 
1 1 1   33   10   51 o   3.6690   0.6228   0.1480   0.0456   0.1066   0.0602   0.2037   0.0697   3.0709   0.9132   4.2672   0.8472 -1.196334 1.245630 
1 1 1   33   10   52 o   2.3263   0.6544   0.0396   0.0459   0.0498   0.0640   0.0288   0.0659   2.4144   0.9321   2.2381   0.9189 0.1763015 1.308855 
1 1 1   33   10   53 o   2.5345   0.6350   0.0641   0.0412   0.0847   0.0571   0.0419   0.0594   2.7785   0.9009   2.2906   0.8953 0.4879799 1.270070 
1 1 1   33   10   54 o   2.0551   0.5676   0.0148   0.0372  -0.0297   0.0504   0.0681   0.0551   1.5533   0.7118   2.5569   0.8844 -1.003600 1.135275 
1 1 1   33   10   55 o   2.2697   0.7163  -0.0134   0.0656  -0.0201   0.0870  -0.0045   0.1001   2.1515   0.9669   2.3879   1.0572 -0.2363911 1.432689 
1 1 1   33   11    0 o   26.826   0.8196   7.2653   0.6193   7.2653   0.6193   7.2653   0.6193   26.826   1.1591   26.826   1.1591 0.000000 0.000000 
1 1 1   33   11    1 o   26.785   0.8072   7.2292   0.4323   7.4787   0.6158   6.9868   0.6069   27.242   1.1303   26.327   1.1527 0.9150906 1.614373 
1 1 1   33   11    2 o   13.135   1.4993   1.7720   0.3938   1.8162   0.5613   1.7290   0.5526   13.298   2.1105   12.972   2.1301 0.3263273 2.998593 
1 1 1   33   11    3 o   13.161   1.5020   1.7791   0.3952   1.7104   0.5529   1.8509   0.5650   12.898   2.1435   13.424   2.1045 -0.5259686 3.003927 
1 1 1   33   11    4 o   18.575   1.1227   3.5126   0.4159   3.3637   0.6028   3.6479   0.5746   18.185   1.6575   18.964   1.5148 -0.7787857 2.245448 
1 1 1   33   11    5 o   29.956   0.7362   9.0296   0.4409   8.6959   0.6155   9.3814   0.6319   29.387   1.0472   30.525   1.0350 -1.138653 1.472378 
1 1 1   33   11    6 o   32.939   0.7090   10.923   0.4665   10.871   0.6766   10.970   0.6440   32.858   1.0295   33.019   0.9752 -0.1608238 1.418093 
1 1 1   33   11    7 o   9.5345   1.9095   0.9838   0.3838   1.1306   0.5306   0.8227   0.5558   10.212   2.5925   8.8572   2.8042 1.354609 3.818951 
1 1 1   33   11    8 o   22.274   0.9289   5.0071   0.4109   4.9118   0.5474   5.1302   0.6220   22.046   1.2414   22.502   1.3821 -0.4563866 1.857821 
1 1 1   33   11    9 o   34.496   0.6924   11.943   0.4714   11.753   0.6164   12.211   0.7318   34.184   0.9016   34.808   1.0511 -0.6242714 1.384809 
1 1 1   33   11   10 f   40.664   0.5761   16.615   0.4684   16.541   0.6536   16.692   0.6717   40.574   0.8054   40.755   0.8241 -0.1805725 1.152299 
1 1 1   33   11   11 o   32.799   0.6338   10.812   0.4154   10.566   0.5727   11.084   0.6034   32.409   0.8835   33.189   0.9090 -0.7800674 1.267605 
1 1 1   33   11   12 o   14.149   1.2360   2.0444   0.3492   1.9081   0.4806   2.1970   0.5084   13.648   1.7607   14.650   1.7352 -1.001938 2.472007 
1 1 1   33   11   13 f   12.303   1.4338   1.6053   0.3384   1.9445   0.4782   1.2650   0.4790   13.776   1.7355   10.830   2.2828 2.946459 2.867598 
1 1 1   33   11   14 f   15.469   1.1706   2.4552   0.3610   2.2700   0.5156   2.6332   0.5056   14.878   1.7328   16.059   1.5743 -1.180865 2.341164 
1 1 1   33   11   15 o   6.7982   1.8187   0.3692   0.3422   0.2561   0.4863   0.4800   0.4815   6.3846   2.5423   7.2119   2.6015 -0.8273096 3.637444 
1 1 1   33   11   16 o   33.199   0.6430   11.161   0.4247   10.367   0.6183   11.870   0.5843   32.060   0.9643   34.338   0.8508 -2.277958 1.286027 
1 1 1   33   11   17 o   8.1744   1.8211   0.6983   0.3393   0.5043   0.4712   0.9071   0.4889   7.2561   2.5779   9.0926   2.5729 -1.836491 3.642155 
1 1 1   33   11   18 o   37.239   0.6464   13.997   0.4809   13.862   0.6948   14.120   0.6661   37.058   0.9375   37.419   0.8901 -0.3612976 1.292719 
1 1 1   33   11   19 o   9.2622   1.8648   0.9564   0.3644   0.8224   0.5229   1.0828   0.5080   8.6684   2.7159   9.8559   2.5561 -1.187455 3.729621 
1 1 1   33   11   20 o   10.599   1.7287   1.2485   0.3591   1.2932   0.5179   1.2072   0.4983   10.780   2.4559   10.417   2.4334 0.3625727 3.457306 
1 1 1   33   11   21 o   13.103   1.2000   1.7710   0.3113   1.7008   0.4089   1.8679   0.4802   12.825   1.5940   13.381   1.7943 -0.5565338 2.400055 
1 1 1   33   11   22 o   10.667   1.4369   1.2715   0.2928   1.5398   0.3928   0.9361   0.4393   12.187   1.6116   9.1464   2.3793 3.040603 2.873717 
1 1 1   33   11   23 o   7.3208   1.6760   0.5790   0.2800   0.6227   0.3672   0.5182   0.4329   7.5332   2.2593   7.1083   2.4761 0.4248924 3.351951 
1 1 1   33   11   24 o   7.4517   1.5278   0.5673   0.2598   0.2567   0.3500   0.9487   0.3878   5.6661   2.1818   9.2374   2.1393 -3.571275 3.055638 
1 1 1   33   11   25 o   6.8749   1.5765   0.5074   0.2481   0.4488   0.3426   0.5721   0.3599   6.5409   2.2066   7.2090   2.2521 -0.6681166 3.152935 
1 1 1   33   11   26 o   4.9779   1.4131   0.1483   0.2174   0.2263   0.3053   0.0681   0.3095   5.2981   2.0384   4.6576   1.9577 0.6405449 2.826264 
1 1 1   33   11   27 o   9.4727   1.1074   0.9569   0.2044   0.9936   0.2815   0.9160   0.2973   9.7612   1.4421   9.1842   1.6809 0.5769548 2.214717 
1 1 1   33   11   28 o   11.052   0.9202   1.2702   0.2024   1.4321   0.2894   1.1152   0.2831   11.764   1.2301   10.340   1.3690 1.424106 1.840444 
1 1 1   33   11   29 o   6.3686   1.3461   0.4533   0.1889   0.5646   0.2642   0.3369   0.2702   7.0695   1.8480   5.6676   1.9579 1.401940 2.692298 
1 1 1   33   11   30 o   5.0724   1.2687   0.2090   0.1826  -0.0479   0.2628   0.4491   0.2540   3.8480   1.7071   6.2968   1.8772 -2.448807 2.537328 
1 1 1   33   11   31 o   3.9604   1.2064   0.0156   0.1749   0.0734   0.2466  -0.0429   0.2481   4.1799   1.7518   3.7409   1.6593 0.4390249 2.412841 
1 1 1   33   11   32 o   4.4507   1.2527   0.1504   0.1668   0.1486   0.2415   0.1520   0.2307   4.4705   1.7878   4.4309   1.7552 0.3956223E-01 2.505373 
1 1 1   33   11   33 o   7.7530   1.0575   0.6729   0.1581   0.6891   0.2254   0.6573   0.2217   7.8496   1.4897   7.6564   1.5014 0.1931825 2.115017 
1 1 1   33   11   34 o   5.6162   1.1430   0.3541   0.1429   0.2052   0.1971   0.5189   0.2073   4.5179   1.6611   6.7145   1.5703 -2.196660 2.285900 
1 1 1   33   11   35 o   14.479   0.5099   2.1451   0.1472   2.0611   0.1993   2.2461   0.2184   14.178   0.7028   14.781   0.7389 -0.6035910 1.019723 
1 1 1   33   11   36 o   5.2135   1.0998   0.3058   0.1290   0.1847   0.1756   0.4478   0.1903   4.2523   1.5675   6.1746   1.5433 -1.922343 2.199683 
1 1 1   33   11   37 o   4.5318   1.0932   0.2283   0.1220   0.2970   0.1708   0.1568   0.1743   5.0235   1.5479   4.0402   1.5440 0.9832597 2.186316 
1 1 1   33   11   38 o   13.696   0.4255   1.9285   0.1161   2.0904   0.1628   1.7610   0.1657   14.300   0.5693   13.092   0.6327 1.208426 0.8510749 
1 1 1   33   11   39 o   3.3542   0.9713   0.0688   0.1062   0.0071   0.1486   0.1332   0.1519   2.9879   1.3078   3.7205   1.4365 -0.7326031 1.942621 
1 1 1   33   11   40 o   3.8759   0.9858   0.1689   0.0977   0.1718   0.1386   0.1660   0.1378   3.8985   1.3967   3.8533   1.3917 0.4523373E-01 1.971689 
1 1 1   33   11   41 o   2.6601   0.8361  -0.0201   0.0920  -0.0903   0.1316   0.0471   0.1288   2.3584   1.1054   2.9618   1.2548 -0.6034019 1.672264 
1 1 1   33   11   42 o   4.6924   0.9042   0.2743   0.0870   0.2803   0.1276   0.2691   0.1189   4.7212   1.3072   4.6636   1.2495 0.5762625E-01 1.808301 
1 1 1   33   11   43 o   3.1630   0.8829   0.0929   0.0827   0.1275   0.1223   0.0636   0.1124   3.4148   1.2969   2.9113   1.1983 0.5034621 1.765752 
1 1 1   33   11   44 o   4.6849   0.7424   0.2558   0.0722   0.1410   0.0999   0.3813   0.1044   3.4769   1.1914   5.8929   0.8862 -2.416040 1.484829 
1 1 1   33   11   45 o   4.2412   0.8132   0.2188   0.0708   0.2339   0.0939   0.1990   0.1079   4.4536   1.0666   4.0288   1.2279 0.4248400 1.626465 
1 1 1   33   11   46 o   3.8772   0.8289   0.1827   0.0703   0.2019   0.0945   0.1590   0.1051   4.1059   1.1199   3.6486   1.2223 0.4573784 1.657767 
1 1 1   33   11   47 o   2.4892   0.7388   0.0303   0.0625   0.0463   0.0877   0.0139   0.0891   2.5971   1.0622   2.3813   1.0271 0.2157574 1.477568 
1 1 1   33   11   48 o   5.9866   0.4938   0.3807   0.0590   0.3581   0.0839   0.4028   0.0830   5.7978   0.7239   6.1755   0.6718 -0.3776479 0.9875999 
1 1 1   33   11   49 o   2.2037   0.6860  -0.0078   0.0598   0.0202   0.0833  -0.0376   0.0858   2.3622   1.0051   2.0452   0.9338 0.3169715 1.371948 
1 1 1   33   11   50 o   1.9858   0.6195  -0.0168   0.0491  -0.0515   0.0671   0.0234   0.0722   1.7077   0.7976   2.2640   0.9482 -0.5562782 1.239065 
1 1 1   33   11   51 o   2.3810   0.6564   0.0465   0.0451   0.0507   0.0618   0.0418   0.0660   2.4052   0.9197   2.3568   0.9370 0.4843235E-01 1.312881 
1 1 1   33   11   52 o   2.3730   0.6325   0.0497   0.0411   0.0372   0.0566   0.0635   0.0598   2.2144   0.8721   2.5316   0.9165 -0.3172026 1.265100 
1 1 1   33   11   53 o   2.0818   0.5839   0.0278   0.0371   0.0482   0.0521   0.0067   0.0529   2.2911   0.8517   1.8725   0.7990 0.4186100 1.167816 
1 1 1   33   12    0 o   45.701   0.5295   20.948   0.6840   20.948   0.6840   20.948   0.6840   45.701   0.7488   45.701   0.7488 0.000000 0.000000 
1 1 1   33   12    1 o   22.419   0.8448   5.0835   0.3787   5.1122   0.5307   5.0538   0.5406   22.487   1.1800   22.352   1.2093 0.1348629 1.689634 
1 1 1   33   12    2 o   24.369   0.7857   6.0019   0.3818   5.4209   0.5359   6.6006   0.5440   23.160   1.1569   25.577   1.0635 -2.416954 1.571487 
1 1 1   33   12    3 o   34.545   0.6070   12.002   0.4193   12.105   0.6007   11.903   0.5855   34.689   0.8659   34.402   0.8509 0.2868538 1.213987 
1 1 1   33   12    4 o   34.577   0.6131   12.023   0.4239   12.367   0.6065   11.694   0.5927   35.062   0.8649   34.093   0.8692 0.9683723 1.226172 
1 1 1   33   12    5 f   20.187   0.9540   4.1414   0.3846   3.9700   0.5504   4.3050   0.5377   19.769   1.3921   20.605   1.3048 -0.8367271 1.908045 
1 1 1   33   12    6 o   34.579   0.6122   12.021   0.4231   11.486   0.5896   12.589   0.6076   33.784   0.8725   35.373   0.8589 -1.589634 1.224326 
1 1 1   33   12    7 o   15.775   1.1170   2.5530   0.3502   2.8446   0.4920   2.2536   0.4986   16.713   1.4720   14.836   1.6805 1.877849 2.234032 
1 1 1   33   12    8 o   21.330   0.9082   4.5880   0.3823   4.4573   0.4984   4.7748   0.5958   20.985   1.1875   21.675   1.3744 -0.6901131 1.816379 
1 1 1   33   12    9 o   12.769   1.3362   1.6826   0.3408   1.6931   0.4707   1.6711   0.4939   12.821   1.8357   12.716   1.9421 0.1054182 2.672381 
1 1 1   33   12   10 o   27.116   0.7343   7.3516   0.3900   7.0777   0.4988   7.7823   0.6255   26.497   0.9412   27.736   1.1275 -1.239317 1.468699 
1 1 1   33   12   11 o   27.932   0.6627   7.8667   0.3702   7.8707   0.5235   7.8627   0.5235   27.939   0.9369   27.924   0.9374 0.1430893E-01 1.325321 
1 1 1   33   12   12 o   17.064   0.9802   2.9708   0.3336   3.2380   0.4738   2.7081   0.4699   17.839   1.3279   16.289   1.4422 1.550060 1.960417 
1 1 1   33   12   13 o   17.435   0.9296   3.0943   0.3241   3.0624   0.4554   3.1270   0.4614   17.344   1.3129   17.525   1.3164 -0.1811256 1.859199 
1 1 1   33   12   14 o   16.737   0.9262   2.8548   0.3100   2.8340   0.4393   2.8755   0.4376   16.675   1.3173   16.800   1.3024 -0.1252251 1.852427 
1 1 1   33   12   15 o   23.674   0.7373   5.6782   0.3490   5.8131   0.4926   5.5423   0.4945   23.961   1.0280   23.388   1.0573 0.5731621 1.474623 
1 1 1   33   12   16 o   25.779   0.7254   6.7449   0.3695   6.8074   0.4876   6.6606   0.5662   25.947   0.9396   25.611   1.1054 0.3353786 1.450724 
1 1 1   33   12   17 o   19.507   0.9111   3.8714   0.3544   3.6643   0.4795   4.1208   0.5262   18.942   1.2657   20.072   1.3108 -1.130327 1.822157 
1 1 1   33   12   18 o   12.263   1.4697   1.5900   0.3509   1.4337   0.4620   1.8031   0.5394   11.479   2.0894   13.046   2.0674 -1.567179 2.939359 
1 1 1   33   12   19 o   11.345   1.4088   1.3627   0.3110   1.1741   0.4164   1.6007   0.4678   10.356   2.0835   12.333   1.8966 -1.977349 2.817505 
1 1 1   33   12   20 o   8.9479   1.6703   0.8992   0.3000   0.9004   0.3883   0.8973   0.4725   8.9971   2.1779   8.8986   2.5329 0.9851837E-01 3.340526 
1 1 1   33   12   21 o   24.397   0.6236   6.0269   0.3042   5.8453   0.4262   6.2155   0.4343   24.021   0.8872   24.774   0.8765 -0.7527313 1.247165 
1 1 1   33   12   22 o   8.8193   1.4623   0.8645   0.2536   0.9388   0.3681   0.7974   0.3498   9.1890   2.0548   8.4497   2.0811 0.7393169 2.924579 
1 1 1   33   12   23 o   10.420   1.1297   1.1284   0.2344   1.2757   0.3504   1.0092   0.3153   11.032   1.5880   9.8070   1.6073 1.225362 2.259498 
1 1 1   33   12   24 o   13.813   0.7711   1.9553   0.2126   2.0994   0.3021   1.8137   0.2994   14.328   1.0543   13.297   1.1256 1.030952 1.542251 
1 1 1   33   12   25 o   4.8114   1.3594   0.1492   0.1999   0.2138   0.2771   0.0791   0.2887   5.0778   1.9452   4.5449   1.8995 0.5328918 2.718832 
1 1 1   33   12   26 o   6.2195   1.3723   0.4274   0.1924   0.5135   0.2674   0.3349   0.2770   6.7535   1.9001   5.6855   1.9806 1.067984 2.744654 
1 1 1   33   12   27 o   8.9153   1.0897   0.8652   0.1868   0.6684   0.2603   1.0740   0.2682   7.7189   1.7295   10.112   1.3260 -2.392841 2.179319 
1 1 1   33   12   28 o   10.173   0.8765   1.0829   0.1781   1.0187   0.2463   1.1534   0.2580   9.8529   1.2499   10.493   1.2292 -0.6396828 1.753083 
1 1 1   33   12   29 o   3.2758   1.0698  -0.1657   0.1670  -0.0593   0.2324  -0.2792   0.2400   3.5563   1.5899   2.9954   1.4317 0.5608730 2.139581 
1 1 1   33   12   30 o   5.8582   1.3244   0.3870   0.1734   0.4449   0.2674   0.3450   0.2278   6.1791   1.9436   5.5373   1.7995 0.6418114 2.648727 
1 1 1   33   12   31 o   5.8378   1.1985   0.3952   0.1501   0.4629   0.2085   0.3223   0.2162   6.3348   1.6350   5.3408   1.7528 0.9939895 2.396975 
1 1 1   33   12   32 f   3.0890   1.0031  -0.1441   0.1463   0.0010   0.2076  -0.2870   0.2061   3.5346   1.5464   2.6434   1.2780 0.8912334 2.006158 
1 1 1   33   12   33 o   6.7824   1.0853   0.5327   0.1440   0.5575   0.2040   0.5081   0.2032   6.9574   1.5086   6.6074   1.5606 0.3499408 2.170514 
1 1 1   33   12   34 o   5.9011   1.0912   0.4102   0.1303   0.4219   0.1801   0.3973   0.1887   6.0091   1.5011   5.7930   1.5840 0.2160864 2.182331 
1 1 1   33   12   35 o   3.9277   1.0805   0.1368   0.1233   0.1795   0.1722   0.0918   0.1766   4.1789   1.5498   3.6764   1.5060 0.5024970 2.161014 
1 1 1   33   12   36 o   7.5709   0.8505   0.6514   0.1215   0.7494   0.1632   0.5295   0.1821   8.3903   0.9724   6.7516   1.3958 1.638688 1.701087 
1 1 1   33   12   37 o   3.7791   1.0048   0.1316   0.1082   0.2200   0.1538   0.0450   0.1521   4.3517   1.4784   3.2065   1.3613 1.145148 2.009694 
1 1 1   33   12   38 o   9.3615   0.5295   0.9203   0.0991   0.9733   0.1420   0.8700   0.1383   9.6311   0.7370   9.0918   0.7605 0.5392447 1.059012 
1 1 1   33   12   39 o   3.0875   0.8984   0.0561   0.0931  -0.0150   0.1314   0.1277   0.1319   2.6697   1.1945   3.5053   1.3423 -0.8355870 1.796843 
1 1 1   33   12   40 o   7.2628   0.6030   0.5736   0.0864   0.7008   0.1256   0.4596   0.1189   8.0758   0.7777   6.4498   0.9218 1.625936 1.206059 
1 1 1   33   12   41 o   7.2256   0.5571   0.5624   0.0805   0.5909   0.1146   0.5348   0.1129   7.4157   0.7730   7.0356   0.8026 0.3801236 1.114275 
1 1 1   33   12   42 o   5.3033   0.7931   0.3363   0.0813   0.2999   0.1286   0.3604   0.1048   4.8961   1.2938   5.7106   0.9177 -0.8145862 1.586245 
1 1 1   33   12   43 o   3.7476   0.8354   0.1680   0.0702   0.1482   0.0977   0.1892   0.1010   3.5436   1.1782   3.9516   1.1847 -0.4080594 1.670792 
1 1 1   33   12   44 o   2.1183   0.6833  -0.0575   0.0671  -0.1294   0.0945   0.0155   0.0952   1.7818   0.8621   2.4548   1.0604 -0.6730283 1.366657 
1 1 1   33   12   45 o   2.2887   0.7233  -0.0196   0.0696   0.0230   0.0873  -0.0937   0.1153   2.4238   1.0303   2.1537   1.0155 0.2701402 1.446647 
1 1 1   33   12   46 o   2.5781   0.7388   0.0465   0.0595   0.0290   0.0820   0.0659   0.0864   2.4123   1.0104   2.7439   1.0782 -0.3316841 1.477664 
1 1 1   33   12   47 o   2.5380   0.7324   0.0434   0.0588   0.0331   0.0824   0.0541   0.0840   2.4479   1.0183   2.6281   1.0529 -0.1802063 1.464747 
1 1 1   33   12   48 o   2.7791   0.7258   0.0753   0.0538   0.0546   0.0735   0.0991   0.0789   2.5439   0.9954   3.0144   1.0566 -0.4705689 1.451630 
1 1 1   33   12   49 o   2.1673   0.6417   0.0135   0.0492   0.0486   0.0644  -0.0356   0.0762   2.4066   0.9339   1.9279   0.8802 0.4787092 1.283373 
1 1 1   33   12   50 o   3.4406   0.6653   0.1350   0.0476   0.1637   0.0690   0.1089   0.0658   3.7824   0.9194   3.0988   0.9618 0.6835589 1.330521 
1 1 1   33   12   51 o   3.7737   0.4914   0.1519   0.0362   0.1300   0.0490   0.1782   0.0537   3.4339   0.7342   4.1134   0.6532 -0.6794772 0.9827040 
1 1 1   33   12   52 o   1.8950   0.5629   0.0059   0.0374   0.0349   0.0529  -0.0230   0.0529   2.1478   0.8439   1.6423   0.7452 0.5055727 1.125885 
1 1 1   33   13    0 f   20.798   0.7861   4.3893   0.4597   4.3893   0.4597   4.3893   0.4597   20.798   1.1118   20.798   1.1118 0.000000 0.000000 
1 1 1   33   13    1 o   16.823   0.9518   2.8832   0.3200   3.0230   0.4528   2.7438   0.4522   17.238   1.3134   16.408   1.3780 0.8294468 1.903695 
1 1 1   33   13    2 o   5.3995   1.6275   0.0331   0.3099   0.0773   0.4418  -0.0096   0.4347   5.5515   2.3364   5.2474   2.2662 0.3040695 3.254947 
1 1 1   33   13    3 o   29.572   0.6022   8.8106   0.3562   8.7213   0.5044   8.8995   0.5030   29.421   0.8572   29.723   0.8461 -0.3020039 1.204459 
1 1 1   33   13    4 o   19.229   0.8806   3.7392   0.3378   4.1170   0.4967   3.4141   0.4608   20.132   1.2336   18.327   1.2570 1.804419 1.761236 
1 1 1   33   13    5 o   14.770   1.0988   2.2480   0.3224   1.9638   0.4577   2.5280   0.4542   13.814   1.6565   15.726   1.4442 -1.912680 2.197669 
1 1 1   33   13    6 o   19.259   0.8743   3.7736   0.3363   3.5388   0.4749   4.0099   0.4763   18.648   1.2733   19.870   1.1986 -1.222206 1.748690 
1 1 1   33   13    7 o   20.945   0.8412   4.4742   0.3508   4.1947   0.5099   4.7254   0.4834   20.302   1.2558   21.587   1.1197 -1.284674 1.682469 
1 1 1   33   13    8 o   8.5195   1.7883   0.7875   0.3249   0.7145   0.4320   0.8824   0.4929   8.1074   2.4543   8.9315   2.6017 -0.8241282 3.576650 
1 1 1   33   13    9 o   22.673   0.7381   5.2054   0.3345   5.4124   0.4783   5.0072   0.4681   23.116   1.0345   22.229   1.0529 0.8872814 1.476114 
1 1 1   33   13   10 o   20.068   0.8150   4.1042   0.3261   4.4240   0.4584   3.7765   0.4640   20.877   1.0978   19.259   1.2047 1.617529 1.629902 
1 1 1   33   13   11 o   6.4256   1.7259   0.3461   0.3044   0.3394   0.4040   0.3549   0.4629   6.2893   2.3656   6.5619   2.5138 -0.2726288 3.451862 
1 1 1   33   13   12 o   24.196   0.7406   5.9351   0.3493   5.9156   0.4465   5.9659   0.5608   24.184   0.9232   24.208   1.1584 -0.2408409E-01 1.481218 
1 1 1   33   13   13 o   20.115   0.8405   4.1400   0.3316   4.2048   0.4308   4.0460   0.5192   20.349   1.0587   19.882   1.3057 0.4670181 1.680952 
1 1 1   33   13   14 o   16.130   0.9753   2.6738   0.3107   2.6812   0.4092   2.6638   0.4776   16.191   1.2635   16.070   1.4861 0.1212921 1.950619 
1 1 1   33   13   15 o   8.1497   1.7175   0.7430   0.3013   0.8036   0.3999   0.6633   0.4583   8.4875   2.2989   7.8120   2.5523 0.6755528 3.435034 
1 1 1   33   13   16 o   10.959   1.2498   1.2904   0.2637   1.4304   0.3600   1.1283   0.3873   11.747   1.5324   10.170   1.9747 1.576159 2.499533 
1 1 1   33   13   17 o   6.4596   1.5343   0.3898   0.2467   0.1663   0.3329   0.6620   0.3674   5.2032   2.0913   7.7161   2.2457 -2.512931 3.068686 
1 1 1   33   13   18 o   23.903   0.5670   5.8191   0.2687   6.1773   0.3643   5.3919   0.3979   24.736   0.7363   23.070   0.8623 1.666328 1.133910 
1 1 1   33   13   19 o   16.546   0.7181   2.7886   0.2376   2.7230   0.3312   2.8581   0.3410   16.346   1.0131   16.745   1.0181 -0.3991261 1.436292 
1 1 1   33   13   20 o   11.632   1.0035   1.4055   0.2330   1.5254   0.3345   1.2925   0.3248   12.126   1.3792   11.138   1.4579 0.9878454 2.006926 
1 1 1   33   13   21 o   21.416   0.5605   4.6464   0.2399   4.8847   0.3414   4.4141   0.3372   21.963   0.7772   20.868   0.8079 1.095167 1.121041 
1 1 1   33   13   22 o   5.5831   1.4309   0.2831   0.2123   0.4337   0.3065   0.1442   0.2944   6.3250   2.0871   4.8412   1.9580 1.483787 2.861787 
1 1 1   33   13   23 o   5.5242   1.4481   0.2887   0.2137   0.3322   0.3052   0.2467   0.2994   5.7470   2.0712   5.3014   2.0244 0.4455519 2.896208 
1 1 1   33   13   24 o   16.938   0.6488   2.9514   0.2187   2.6680   0.3134   3.2201   0.3052   16.118   0.9723   17.758   0.8594 -1.640541 1.297653 
1 1 1   33   13   25 o   6.3513   1.3638   0.4494   0.1960   0.6231   0.2815   0.2858   0.2732   7.3540   1.9005   5.3485   1.9565 2.005509 2.727606 
1 1 1   33   13   26 o   15.876   0.5786   2.5808   0.1834   2.4228   0.2605   2.7360   0.2582   15.381   0.8469   16.371   0.7886 -0.9895840 1.157244 
1 1 1   33   13   27 o   8.1448   1.0271   0.7194   0.1629   0.6214   0.2220   0.8339   0.2399   7.4517   1.5417   8.8378   1.3575 -1.386071 2.054164 
1 1 1   33   13   28 o   5.7697   1.1560   0.3722   0.1552   0.5896   0.2169   0.1441   0.2221   7.2202   1.5466   4.3191   1.7187 2.901097 2.312097 
1 1 1   33   13   29 o   11.218   0.7708   1.3151   0.1706   1.3899   0.2666   1.2633   0.2220   11.445   1.1647   10.990   1.0100 0.4551868 1.541613 
1 1 1   33   13   30 o   9.0436   0.7972   0.8803   0.1419   1.0023   0.1952   0.7437   0.2066   9.7742   0.9986   8.3131   1.2428 1.461093 1.594321 
1 1 1   33   13   31 o   6.9626   0.9977   0.5522   0.1362   0.6912   0.1921   0.4120   0.1930   8.0091   1.1996   5.9160   1.5946 2.093104 1.995422 
1 1 1   33   13   32 o   11.159   0.6216   1.2980   0.1369   1.2793   0.1794   1.3242   0.2119   11.100   0.8081   11.217   0.9446 -0.1172657 1.243100 
1 1 1   33   13   33 o   11.217   0.5788   1.3155   0.1294   1.2250   0.1857   1.4009   0.1805   10.818   0.8581   11.616   0.7770 -0.7973633 1.157651 
1 1 1   33   13   34 o   8.9469   0.6477   0.8438   0.1156   0.7749   0.1584   0.9223   0.1692   8.5521   0.9262   9.3416   0.9055 -0.7894716 1.295331 
1 1 1   33   13   35 o   3.5707   0.9960   0.1032   0.1082   0.1714   0.1519   0.0328   0.1543   3.9840   1.4587   3.1573   1.3566 0.8266561 1.992007 
1 1 1   33   13   36 f   3.2172   0.9654   0.0541   0.1072   0.0541   0.1412   0.0541   0.1647   3.1371   1.3206   3.2973   1.4085 -0.1601789 1.930815 
1 1 1   33   13   37 o   3.5260   0.9419   0.1257   0.0936   0.0676   0.1324   0.1838   0.1324   3.1163   1.2935   3.9358   1.3695 -0.8194616 1.883796 
1 1 1   33   13   38 o   2.7166   0.8458   0.0077   0.0898   0.0397   0.1276  -0.0237   0.1264   2.8800   1.2353   2.5532   1.1556 0.3268015 1.691583 
1 1 1   33   13   39 o   4.9611   0.8231   0.2975   0.0811   0.2352   0.1140   0.3614   0.1155   4.3611   1.2450   5.5611   1.0770 -1.200068 1.646154 
1 1 1   33   13   40 o   5.8474   0.6438   0.3774   0.0753   0.3710   0.1070   0.3836   0.1059   5.7906   0.9237   5.9042   0.8972 -0.1135912 1.287699 
1 1 1   33   13   41 o   3.3777   0.8265   0.1244   0.0720   0.0600   0.1018   0.1889   0.1019   2.8099   1.1457   3.9454   1.1916 -1.135523 1.653080 
1 1 1   33   13   42 o   4.4720   0.7832   0.2368   0.0695   0.2567   0.1040   0.2207   0.0934   4.6294   1.1315   4.3146   1.0831 0.3148007 1.566352 
1 1 1   33   13   43 o   3.3627   0.7893   0.1304   0.0626   0.1511   0.0876   0.1089   0.0894   3.5774   1.1101   3.1480   1.1222 0.4293709 1.578518 
1 1 1   33   13   44 o   3.6864   0.7793   0.1640   0.0632   0.1908   0.0827   0.1262   0.0980   4.0386   1.0223   3.3343   1.1766 0.7042289 1.558681 
1 1 1   33   13   45 o   3.1236   0.7136   0.1032   0.0558   0.1695   0.0785   0.0358   0.0792   3.8095   1.0129   2.4378   1.0053 1.371649 1.427109 
1 1 1   33   13   46 o   2.2318   0.6718   0.0158   0.0526   0.0136   0.0727   0.0181   0.0762   2.1947   0.9366   2.2689   0.9632 -0.7413936E-01 1.343534 
1 1 1   33   13   47 o   6.3932   0.3236   0.4205   0.0412   0.4318   0.0560   0.4071   0.0607   6.4966   0.4310   6.2898   0.4827 0.2068381 0.6471161 
1 1 1   33   13   48 o   2.2732   0.6410   0.0346   0.0444   0.0153   0.0617   0.0555   0.0641   2.0704   0.8722   2.4761   0.9394 -0.4056926 1.281904 
1 1 1   33   13   49 o   2.3482   0.6316   0.0438   0.0423   0.0165   0.0584   0.0737   0.0613   2.0385   0.8535   2.6579   0.9313 -0.6194210 1.263268 
1 1 1   33   13   50 o   1.8290   0.5786  -0.0171   0.0429  -0.0259   0.0563  -0.0049   0.0661   1.6813   0.7645   1.9766   0.8687 -0.2952995 1.157189 
1 1 1   33   14    0 o   3.7482   1.7230   0.0239   0.4247   0.0239   0.4247   0.0239   0.4247   3.7482   2.4366   3.7482   2.4366 0.000000 0.000000 
1 1 1   33   14    1 o   11.956   1.3280   1.5340   0.3052   1.7754   0.4248   1.2765   0.4388   13.092   1.6224   10.820   2.1029 2.271411 2.656004 
1 1 1   33   14    2 o   14.444   1.0572   2.1498   0.3053   2.1652   0.4369   2.1351   0.4269   14.491   1.5075   14.397   1.4825 0.9384155E-01 2.114329 
1 1 1   33   14    3 o   16.555   0.9820   2.8120   0.3246   2.8361   0.4736   2.7907   0.4457   16.610   1.4258   16.500   1.3507 0.1103439 1.963988 
1 1 1   33   14    4 o   9.1688   1.5775   0.9308   0.2867   0.9572   0.4153   0.9068   0.3962   9.2866   2.2555   9.0510   2.2060 0.2355776 3.154924 
1 1 1   33   14    5 o   20.794   0.7909   4.4206   0.3270   4.9050   0.4589   3.9211   0.4660   21.980   1.0439   19.608   1.1884 2.371349 1.581740 
1 1 1   33   14    6 o   8.0936   1.6821   0.7308   0.2918   0.8106   0.3885   0.6277   0.4419   8.5450   2.2444   7.6422   2.5061 0.9027843 3.364191 
1 1 1   33   14    7 o   10.606   1.4155   1.1852   0.2918   0.9069   0.3874   1.5499   0.4434   9.0518   2.1658   12.161   1.8232 -3.108852 2.831029 
1 1 1   33   14    8 o   13.338   1.1909   1.8567   0.3141   1.8782   0.4161   1.8284   0.4788   13.470   1.5446   13.205   1.8130 0.2642870 2.381773 
1 1 1   33   14    9 o   8.6385   1.5896   0.8407   0.2809   0.9945   0.3856   0.6667   0.4101   9.4987   2.0866   7.7782   2.3988 1.720445 3.179280 
1 1 1   33   14   10 o   10.982   1.4551   1.3086   0.3053   1.2374   0.4026   1.4050   0.4686   10.666   1.9605   11.299   2.1508 -0.6338387 2.910240 
1 1 1   33   14   11 o   10.766   1.3389   1.2532   0.2768   1.3055   0.3654   1.1827   0.4240   11.187   1.6332   10.345   2.1222 0.8423491 2.677867 
1 1 1   33   14   12 o   9.2894   1.4418   0.9472   0.2606   0.8190   0.3547   1.0976   0.3843   8.5794   2.0848   9.9995   1.9921 -1.420100 2.883587 
1 1 1   33   14   13 o   6.0073   1.5620   0.3262   0.2472   0.2496   0.3309   0.4230   0.3718   5.5350   2.1240   6.4796   2.2910 -0.9445729 3.124088 
1 1 1   33   14   14 o   5.2987   1.4527   0.1742   0.2377   0.3867   0.3198  -0.0879   0.3552   6.1562   2.1298   4.4412   1.9762 1.715009 2.905375 
1 1 1   33   14   15 o   14.994   0.7947   2.3162   0.2365   2.4501   0.3218   2.1589   0.3488   15.494   1.0386   14.494   1.2032 0.9997540 1.589450 
1 1 1   33   14   16 o   7.9099   1.3819   0.6982   0.2175   0.7042   0.3034   0.6919   0.3121   7.9532   1.9254   7.8665   1.9829 0.8670330E-01 2.763861 
1 1 1   33   14   17 o   15.638   0.7076   2.5000   0.2210   2.5873   0.3087   2.4081   0.3165   15.928   0.9692   15.347   1.0312 0.5811558 1.415163 
1 1 1   33   14   18 o   24.620   0.4755   6.1219   0.2341   6.0620   0.3266   6.1851   0.3356   24.498   0.6665   24.741   0.6783 -0.2431641 0.9509588 
1 1 1   33   14   19 o   6.4277   1.4105   0.4597   0.1998   0.4521   0.2733   0.4683   0.2926   6.3741   1.9569   6.4812   2.0320 -0.1071405 2.821055 
1 1 1   33   14   20 o   9.1277   1.0629   0.8842   0.1940   0.8721   0.2700   0.8971   0.2788   9.0681   1.4889   9.1873   1.5172 -0.1191769 2.125713 
1 1 1   33   14   21 o   12.366   0.7665   1.5858   0.1891   1.6522   0.2626   1.5143   0.2725   12.652   1.0379   12.079   1.1281 0.5733728 1.532951 
1 1 1   33   14   22 o   7.5640   1.2739   0.6528   0.1902   0.6825   0.2710   0.6239   0.2670   7.7447   1.7851   7.3834   1.8178 0.3613043 2.547764 
1 1 1   33   14   23 o   8.3898   1.1223   0.7828   0.1814   0.8046   0.2608   0.7624   0.2525   8.5021   1.5929   8.2776   1.5815 0.2244539 2.244673 
1 1 1   33   14   24 o   16.060   0.5670   2.6432   0.1819   2.7542   0.2554   2.5289   0.2591   16.413   0.7782   15.706   0.8250 0.7067738 1.134092 
1 1 1   33   14   25 f   4.9726   1.2359   0.1946   0.1736  -0.0481   0.2376   0.4724   0.2543   3.6057   1.6100   6.3396   1.8757 -2.733846 2.471862 
1 1 1   33   14   26 o   6.2472   1.2534   0.4583   0.1674   0.5692   0.2375   0.3490   0.2358   6.9788   1.7124   5.5156   1.8308 1.463149 2.506803 
1 1 1   33   14   27 o   10.160   0.8033   1.0964   0.1632   1.1323   0.2320   1.0612   0.2296   10.332   1.1225   9.9884   1.1492 0.3431787 1.606501 
1 1 1   33   14   28 o   10.146   0.8038   1.0988   0.1623   1.1013   0.2418   1.0967   0.2189   10.124   1.1943   10.169   1.0761 -0.4519081E-01 1.607563 
1 1 1   33   14   29 o   4.1494   1.1222   0.1532   0.1342   0.2357   0.1886   0.0686   0.1909   4.6258   1.6322   3.6731   1.5405 0.9527233 2.244352 
1 1 1   33   14   30 f   10.325   0.6169   1.1180   0.1270   1.2003   0.1784   1.0334   0.1808   10.732   0.8313   9.9173   0.9117 0.8145180 1.233820 
1 1 1   33   14   31 o   14.539   0.4537   2.1726   0.1305   2.1822   0.1730   2.1599   0.1990   14.605   0.5922   14.474   0.6874 0.1312103 0.9073223 
1 1 1   33   14   32 o   10.452   0.5549   1.1409   0.1159   1.1357   0.1614   1.1463   0.1667   10.434   0.7732   10.470   0.7962 -0.3560352E-01 1.109839 
1 1 1   33   14   33 o   10.505   0.5029   1.1530   0.1053   1.2213   0.1460   1.0791   0.1519   10.851   0.6729   10.158   0.7475 0.6935940 1.005747 
1 1 1   33   14   34 o   6.0966   0.8620   0.4334   0.1014   0.4347   0.1444   0.4321   0.1424   6.1006   1.2266   6.0926   1.2115 0.8017063E-02 1.724070 
1 1 1   33   14   35 o   6.2676   0.7648   0.4456   0.0935   0.3995   0.1293   0.4964   0.1355   5.8520   1.1452   6.6833   1.0140 -0.8312831 1.529632 
1 1 1   33   14   36 o   2.9402   0.8818   0.0485   0.0907   0.0171   0.1280   0.0801   0.1284   2.7606   1.2110   3.1197   1.2821 -0.3591075 1.763649 
1 1 1   33   14   37 o   4.0556   0.9314   0.1990   0.0874   0.1496   0.1168   0.2617   0.1316   3.5772   1.2822   4.5340   1.3512 -0.9568729 1.862705 
1 1 1   33   14   38 o   5.2347   0.7648   0.3223   0.0775   0.3608   0.1100   0.2843   0.1092   5.5954   1.0210   4.8740   1.1391 0.7213731 1.529696 
1 1 1   33   14   39 o   3.8285   0.8493   0.1774   0.0723   0.1799   0.1027   0.1750   0.1017   3.8518   1.2033   3.8051   1.1989 0.4670072E-01 1.698565 
1 1 1   33   14   40 o   6.0553   0.5551   0.3957   0.0670   0.3726   0.0961   0.4175   0.0936   5.8638   0.8194   6.2469   0.7490 -0.3831043 1.110134 
1 1 1   33   14   41 o   3.4746   0.8163   0.1409   0.0666   0.1217   0.0937   0.1605   0.0948   3.2816   1.1513   3.6676   1.1575 -0.3860354 1.632611 
1 1 1   33   14   42 o   3.5279   0.7901   0.1465   0.0624   0.1423   0.0875   0.1508   0.0891   3.4836   1.1133   3.5721   1.1215 -0.8856440E-01 1.580236 
1 1 1   33   14   43 o   1.9118   0.6329  -0.0715   0.0617  -0.0357   0.0842  -0.1131   0.0908   2.0337   0.9274   1.7899   0.8616 0.2438896 1.265861 
1 1 1   33   14   44 o   3.2324   0.7264   0.1198   0.0529   0.1283   0.0731   0.1105   0.0767   3.3334   1.0099   3.1314   1.0444 0.2020447 1.452868 
1 1 1   33   14   45 o   3.1396   0.6930   0.1095   0.0494   0.0773   0.0680   0.1455   0.0720   2.7350   0.9783   3.5441   0.9819 -0.8090229 1.386086 
1 1 1   33   14   46 o   2.4588   0.6526   0.0518   0.0451   0.0825   0.0634   0.0205   0.0641   2.7723   0.9494   2.1453   0.8956 0.6269338 1.305166 
1 1 1   33   14   47 o   3.1544   0.6302   0.1122   0.0421   0.1368   0.0602   0.0887   0.0588   3.4743   0.8684   2.8345   0.9133 0.6397977 1.260311 
1 1 1   33   14   48 o   2.2275   0.6166   0.0386   0.0400   0.0434   0.0563   0.0336   0.0569   2.2743   0.8750   2.1806   0.8691 0.9366250E-01 1.233237 
1 1 1   33   14   49 o   2.3863   0.6034   0.0529   0.0375   0.0282   0.0518   0.0800   0.0544   2.0643   0.8269   2.7083   0.8790 -0.6439564 1.206815 
1 1 1   33   15    0 o   6.9902   2.0755   0.7274   0.4101   0.7274   0.4101   0.7274   0.4101   6.9902   2.9352   6.9902   2.9352 0.000000 0.000000 
1 1 1   33   15    1 o   15.574   0.9807   2.5022   0.3052   2.3728   0.4218   2.6444   0.4421   15.150   1.3922   15.997   1.3817 -0.8475266 1.961486 
1 1 1   33   15    2 o   12.040   1.2758   1.5439   0.2961   1.8806   0.4326   1.2474   0.4060   13.411   1.6130   10.668   1.9772 2.742593 2.551687 
1 1 1   33   15    3 o   18.440   0.8409   3.5160   0.3050   4.2510   0.4330   2.7921   0.4298   20.416   1.0606   16.463   1.3052 3.952391 1.681768 
1 1 1   33   15    4 o   26.164   0.6043   6.9359   0.3143   6.9436   0.4223   6.9263   0.4707   26.199   0.8060   26.129   0.9007 0.6985092E-01 1.208639 
1 1 1   33   15    5 o   8.6608   1.4631   0.8363   0.2502   0.7999   0.3474   0.8755   0.3607   8.4631   2.0674   8.8585   2.0708 -0.3953276 2.926184 
1 1 1   33   15    6 o   19.505   0.7096   3.8613   0.2743   3.7744   0.3626   3.9775   0.4194   19.271   0.9409   19.739   1.0624 -0.4681511 1.419160 
1 1 1   33   15    7 o   20.567   0.6908   4.3151   0.2817   4.3820   0.3766   4.2301   0.4246   20.773   0.9064   20.360   1.0428 0.4130726 1.381652 
1 1 1   33   15    8 o   9.3777   1.4268   1.0131   0.2640   1.2721   0.3513   0.6768   0.4003   11.014   1.5949   7.7419   2.3662 3.271643 2.853548 
1 1 1   33   15    9 o   7.8836   1.6192   0.7061   0.2707   0.6646   0.3913   0.7441   0.3747   7.6704   2.3388   8.0968   2.2400 -0.4263844 3.238431 
1 1 1   33   15   10 o   18.004   0.7074   3.3432   0.2515   3.6313   0.3402   2.9960   0.3735   18.902   0.8999   17.105   1.0918 1.797611 1.414844 
1 1 1   33   15   11 o   17.164   0.7290   3.0205   0.2476   3.0799   0.3290   2.9429   0.3759   17.388   0.9461   16.939   1.1095 0.4490299 1.458099 
1 1 1   33   15   12 f   7.2521   1.4280   0.6049   0.2284   0.8161   0.3042   0.3321   0.3457   8.5853   1.8262   5.9189   2.1959 2.666487 2.856055 
1 1 1   33   15   13 o   7.2304   1.3851   0.5959   0.2130   0.7709   0.2917   0.3959   0.3118   8.3341   1.8013   6.1267   2.1047 2.207396 2.770294 
1 1 1   33   15   14 o   5.3088   1.4141   0.2527   0.2048   0.2223   0.2844   0.2854   0.2951   5.1299   1.9691   5.4877   2.0301 -0.3578429 2.828161 
1 1 1   33   15   15 o   7.8868   1.2700   0.7034   0.1967   0.8069   0.2729   0.5915   0.2837   8.5610   1.6526   7.2127   1.9288 1.348351 2.539915 
1 1 1   33   15   16 o   7.7456   1.2231   0.6753   0.1900   0.8421   0.2629   0.4928   0.2749   8.9050   1.4759   6.5862   1.9508 2.318748 2.446154 
1 1 1   33   15   17 o   18.728   0.5255   3.5604   0.1966   3.3665   0.2724   3.7715   0.2842   18.194   0.7486   19.262   0.7376 -1.068001 1.050912 
1 1 1   33   15   18 o   13.671   0.6739   1.9209   0.1841   1.8537   0.2549   1.9943   0.2663   13.423   0.9496   13.920   0.9565 -0.4970093 1.347781 
1 1 1   33   15   19 o   8.6840   1.0528   0.8295   0.1764   0.9344   0.2434   0.7136   0.2559   9.4044   1.2943   7.9636   1.6608 1.440796 2.105577 
1 1 1   33   15   20 o   9.9761   0.8405   1.0456   0.1675   1.0410   0.2309   1.0507   0.2433   9.9651   1.1584   9.9872   1.2183 -0.2215481E-01 1.681090 
1 1 1   33   15   21 o   6.3609   1.2332   0.4646   0.1618   0.4071   0.2213   0.5306   0.2371   5.9506   1.7466   6.7712   1.7414 -0.8206019 2.466395 
1 1 1   33   15   22 o   10.296   0.7723   1.1152   0.1586   1.1556   0.2199   1.0714   0.2291   10.511   1.0459   10.081   1.1364 0.4302759 1.544507 
1 1 1   33   15   23 o   7.3594   1.0551   0.6135   0.1498   0.6280   0.2058   0.5972   0.2186   7.4913   1.4247   7.2276   1.5567 0.2637830 2.110237 
1 1 1   33   15   24 o   8.4733   0.8502   0.7691   0.1439   0.7793   0.1996   0.7580   0.2077   8.5482   1.1673   8.3983   1.2365 0.1498880 1.700499 
1 1 1   33   15   25 o   7.3465   1.0171   0.6082   0.1460   0.4754   0.2027   0.7514   0.2105   6.3668   1.5939   8.3262   1.2640 -1.959340 2.034228 
1 1 1   33   15   26 o   12.052   0.5979   1.5114   0.1440   1.5770   0.2043   1.4466   0.2031   12.321   0.8291   11.783   0.8617 0.5382967 1.195813 
1 1 1   33   15   27 o   20.358   0.3601   4.2078   0.1466   4.3162   0.2094   4.1037   0.2053   20.616   0.5080   20.100   0.5107 0.5155754 0.7202770 
1 1 1   33   15   28 o   5.0441   1.1288   0.3018   0.1271   0.2973   0.1723   0.3073   0.1884   5.0118   1.5567   5.0763   1.6350 -0.6454325E-01 2.257555 
1 1 1   33   15   29 o   5.9429   1.0764   0.4250   0.1291   0.3790   0.1831   0.4704   0.1820   5.5876   1.5725   6.2983   1.4702 -0.7107038 2.152754 
1 1 1   33   15   30 o   9.4936   0.6401   0.9586   0.1215   0.9557   0.1714   0.9615   0.1724   9.4803   0.9037   9.5070   0.9066 -0.2666855E-01 1.280107 
1 1 1   33   15   31 o   4.6734   1.0415   0.2637   0.1092   0.3137   0.1609   0.2211   0.1486   5.0364   1.4925   4.3104   1.4531 0.7259817 2.083084 
1 1 1   33   15   32 o   4.3704   1.0017   0.2315   0.1016   0.2870   0.1465   0.1801   0.1410   4.8021   1.4242   3.9386   1.4090 0.8635316 2.003425 
1 1 1   33   15   33 o   4.1897   0.9339   0.2129   0.0942   0.3080   0.1307   0.1102   0.1359   4.9996   1.2964   3.3798   1.3446 1.619739 1.867824 
1 1 1   33   15   34 o   8.1358   0.5477   0.7116   0.0889   0.7647   0.1266   0.6599   0.1250   8.4540   0.7489   7.8176   0.7994 0.6364164 1.095354 
1 1 1   33   15   35 o   12.709   0.3328   1.6497   0.0841   1.5698   0.1121   1.7526   0.1272   12.372   0.4530   13.047   0.4876 -0.6747875 0.6655313 
1 1 1   33   15   36 o   5.8785   0.6593   0.3833   0.0775   0.3965   0.1090   0.3697   0.1101   5.9956   0.9087   5.7614   0.9555 0.2341857 1.318648 
1 1 1   33   15   37 o   2.0265   0.6817  -0.1068   0.0764  -0.0818   0.1062  -0.1335   0.1099   2.0944   0.9838   1.9587   0.9441 0.1356772 1.363472 
1 1 1   33   15   38 o   6.3997   0.5275   0.4377   0.0675   0.4619   0.0965   0.4147   0.0943   6.5788   0.7335   6.2206   0.7582 0.3581901 1.054959 
1 1 1   33   15   39 o   4.1377   0.7890   0.2051   0.0670   0.2217   0.0941   0.1880   0.0954   4.3209   1.0884   3.9544   1.1425 0.3664525 1.577954 
1 1 1   33   15   40 o   2.7311   0.7710   0.0598   0.0641   0.0792   0.0901   0.0400   0.0913   2.8801   1.1077   2.5822   1.0729 0.2978821 1.542068 
1 1 1   33   15   41 o   2.2664   0.6981   0.0009   0.0600  -0.0254   0.0836   0.0287   0.0861   2.0810   0.9410   2.4519   1.0316 -0.3708606 1.396266 
1 1 1   33   15   42 o   3.3749   0.7437   0.1322   0.0556   0.1356   0.0782   0.1287   0.0790   3.4145   1.0464   3.3354   1.0572 0.7908893E-01 1.487493 
1 1 1   33   15   43 o   2.0196   0.6305  -0.0170   0.0512  -0.0547   0.0708   0.0242   0.0740   1.7485   0.8178   2.2907   0.9598 -0.5422034 1.260922 
1 1 1   33   15   44 o   3.2315   0.6657   0.1151   0.0469   0.0779   0.0629   0.1614   0.0703   2.7151   0.9443   3.7478   0.9386 -1.032693 1.331442 
1 1 1   33   15   45 o   1.9765   0.6093  -0.0060   0.0464   0.0214   0.0649  -0.0348   0.0665   2.1626   0.9020   1.7903   0.8193 0.3722886 1.218527 
1 1 1   33   15   46 o   4.9487   0.3929   0.2572   0.0383   0.3030   0.0536   0.2095   0.0547   5.4231   0.4939   4.4743   0.6111 0.9487720 0.7857623 
1 1 1   33   15   47 o   2.1634   0.6221   0.0262   0.0429   0.0454   0.0605   0.0068   0.0609   2.3374   0.9056   1.9894   0.8534 0.3480031 1.244294 
1 1 1   33   16    0 o   3.4507   1.5299   0.1009   0.3018   0.1009   0.3018   0.1009   0.3018   3.4507   2.1637   3.4507   2.1637 0.000000 0.000000 
1 1 1   33   16    1 o   13.922   0.7819   1.9936   0.2169   2.2134   0.3099   1.7825   0.3037   14.692   1.0547   13.152   1.1545 1.539798 1.563771 
1 1 1   33   16    2 o   4.7750   1.3971   0.1055   0.2185   0.1620   0.3151   0.0531   0.3033   5.0230   2.0282   4.5271   1.9220 0.4958887 2.794216 
1 1 1   33   16    3 o   11.785   0.9892   1.4477   0.2328   1.3709   0.3184   1.5360   0.3412   11.453   1.3899   12.116   1.4081 -0.6631308 1.978483 
1 1 1   33   16    4 o   24.812   0.5441   6.2428   0.2699   6.0733   0.3804   6.4147   0.3831   24.469   0.7774   25.155   0.7614 -0.6854153 1.088164 
1 1 1   33   16    5 o   19.869   0.7192   4.0454   0.2856   4.2730   0.4081   3.8271   0.3997   20.425   0.9990   19.314   1.0348 1.111532 1.438347 
1 1 1   33   16    6 o   14.388   0.8856   2.1516   0.2548   2.1206   0.3616   2.1820   0.3591   14.279   1.2663   14.497   1.2385 -0.2173748 1.771235 
1 1 1   33   16    7 o   20.595   0.6029   4.3303   0.2475   4.7398   0.3501   3.9212   0.3499   21.589   0.8108   19.602   0.8925 1.986954 1.205804 
1 1 1   33   16    8 o   19.256   0.6824   3.7742   0.2587   3.6565   0.3352   3.9475   0.4067   18.924   0.8857   19.587   1.0383 -0.6633244 1.364701 
1 1 1   33   16    9 o   6.7748   1.5054   0.5223   0.2271   0.4766   0.3116   0.5740   0.3316   6.5020   2.1039   7.0477   2.1538 -0.5456715 3.010842 
1 1 1   33   16   10 o   6.0516   1.4114   0.3827   0.2062   0.2192   0.2809   0.5734   0.3035   5.0567   1.9533   7.0465   2.0380 -1.989789 2.822886 
1 1 1   33   16   11 o   4.3325   1.3048   0.0290   0.2019  -0.0806   0.2755   0.1562   0.2966   3.8308   1.7213   4.8343   1.9613 -1.003462 2.609522 
1 1 1   33   16   12 o   4.0501   1.2726  -0.0440   0.2057  -0.0021   0.2722  -0.0998   0.3142   4.0657   1.7749   4.0344   1.8241 0.3138304E-01 2.545110 
1 1 1   33   16   13 o   12.449   0.7936   1.6423   0.1934   1.9243   0.2662   1.3267   0.2816   13.663   0.9740   11.235   1.2531 2.427583 1.587113 
1 1 1   33   16   14 o   7.5301   1.2620   0.6535   0.1876   0.7214   0.2587   0.5782   0.2725   8.0021   1.6710   7.0580   1.8916 0.9441433 2.523974 
1 1 1   33   16   15 o   15.034   0.6437   2.3029   0.1926   2.0538   0.2579   2.6165   0.2894   14.124   0.9131   15.944   0.9076 -1.820456 1.287488 
1 1 1   33   16   16 o   10.652   0.8305   1.1953   0.1763   1.2207   0.2413   1.1661   0.2582   10.799   1.1172   10.505   1.2290 0.2935333 1.660947 
1 1 1   33   16   17 o   5.7829   1.2492   0.3823   0.1687   0.5349   0.2303   0.2057   0.2477   6.8084   1.6955   4.7574   1.8349 2.051018 2.498350 
1 1 1   33   16   18 o   14.743   0.5809   2.2369   0.1704   2.2441   0.2298   2.2281   0.2539   14.792   0.7767   14.695   0.8640 0.9640503E-01 1.161805 
1 1 1   33   16   19 o   9.6030   0.8562   0.9836   0.1639   0.9866   0.2235   0.9802   0.2411   9.6438   1.1587   9.5623   1.2609 0.8152008E-01 1.712393 
1 1 1   33   16   20 o   17.048   0.4700   2.9708   0.1595   2.9993   0.2164   2.9369   0.2362   17.155   0.6307   16.940   0.6970 0.2144642 0.9400414 
1 1 1   33   16   21 o   9.3392   0.8001   0.9350   0.1482   0.9900   0.2013   0.8700   0.2188   9.6856   1.0393   8.9928   1.2167 0.6928139 1.600186 
1 1 1   33   16   22 o   6.8559   1.0661   0.5352   0.1427   0.4100   0.1915   0.6920   0.2141   5.9009   1.5874   7.8110   1.4235 -1.910119 2.132128 
1 1 1   33   16   23 o   5.5759   1.1097   0.3744   0.1339   0.4685   0.1801   0.2579   0.2004   6.3657   1.4469   4.7861   1.6830 1.579555 2.219440 
1 1 1   33   16   24 o   4.4806   1.1150   0.1947   0.1314   0.0699   0.1765   0.3499   0.1969   3.5651   1.4874   5.3962   1.6616 -1.831109 2.230053 
1 1 1   33   16   25 o   7.1909   0.9216   0.5906   0.1274   0.6698   0.1733   0.4972   0.1881   7.8803   1.0994   6.5015   1.4794 1.378816 1.843135 
1 1 1   33   16   26 o   4.1952   1.0901   0.1865   0.1222   0.2364   0.1674   0.1297   0.1787   4.5251   1.5426   3.8654   1.5406 0.6597397 2.180188 
1 1 1   33   16   27 o   5.5997   1.0531   0.3747   0.1242   0.5156   0.1822   0.2525   0.1697   6.5922   1.4224   4.6072   1.5533 1.985084 2.106132 
1 1 1   33   16   28 o   5.3937   1.0425   0.3577   0.1158   0.3342   0.1624   0.3819   0.1652   5.2053   1.4860   5.5822   1.4624 -0.3769240 2.084902 
1 1 1   33   16   29 o   8.5186   0.6482   0.7875   0.1099   0.8561   0.1537   0.7158   0.1572   8.9383   0.8596   8.0989   0.9706 0.8394060 1.296495 
1 1 1   33   16   30 o   4.7004   1.0247   0.2813   0.1059   0.2916   0.1462   0.2700   0.1535   4.8023   1.4224   4.5984   1.4755 0.2038999 2.049452 
1 1 1   33   16   31 o   3.4987   0.9904   0.1250   0.1051   0.1204   0.1485   0.1295   0.1487   3.4700   1.3958   3.5275   1.4056 -0.5748534E-01 1.980870 
1 1 1   33   16   32 o   5.1937   0.9531   0.3472   0.1018   0.2723   0.1482   0.4141   0.1401   4.5592   1.4484   5.8281   1.2391 -1.268937 1.906136 
1 1 1   33   16   33 f   3.9082   0.9523   0.1886   0.0908   0.1624   0.1320   0.2123   0.1252   3.7030   1.3593   4.1133   1.3340 -0.4102528 1.904559 
1 1 1   33   16   34 o   2.7593   0.8281   0.0394   0.0796   0.0477   0.1143   0.0317   0.1108   2.8218   1.1879   2.6968   1.1539 0.1249778 1.656111 
1 1 1   33   16   35 o   6.6125   0.5811   0.4727   0.0760   0.5701   0.1106   0.3859   0.1045   7.2932   0.7584   5.9318   0.8807 1.361441 1.162237 
1 1 1   33   16   36 o   2.3679   0.7513  -0.0183   0.0743  -0.0357   0.1075  -0.0023   0.1028   2.3076   1.0511   2.4282   1.0737 -0.1205895 1.502553 
1 1 1   33   16   37 o   3.9641   0.8044   0.1887   0.0674   0.2074   0.0953   0.1701   0.0953   4.1622   1.1199   3.7660   1.1551 0.3961561 1.608824 
1 1 1   33   16   38 o   2.1035   0.6915  -0.0654   0.0702  -0.0861   0.0932  -0.0383   0.1066   1.9209   0.9083   2.2862   1.0428 -0.3652724 1.382961 
1 1 1   33   16   39 o   2.4479   0.7314   0.0266   0.0616   0.0288   0.0875   0.0246   0.0868   2.4664   1.0391   2.4293   1.0296 0.3715038E-01 1.462828 
1 1 1   33   16   40 o   4.4117   0.6437   0.2210   0.0548   0.2265   0.0754   0.2149   0.0799   4.4934   0.8697   4.3299   0.9491 0.1635556 1.287354 
1 1 1   33   16   41 o   3.0527   0.7174   0.1013   0.0533   0.1414   0.0752   0.0608   0.0756   3.4871   1.0163   2.6182   1.0128 0.8689272 1.434775 
1 1 1   33   16   42 o   2.8866   0.7060   0.0895   0.0499   0.0771   0.0698   0.1025   0.0713   2.7434   0.9901   3.0298   1.0067 -0.2863138 1.412007 
1 1 1   33   16   43 o   3.8159   0.5839   0.1628   0.0451   0.0934   0.0629   0.2367   0.0649   2.9034   0.9452   4.7285   0.6859 -1.825178 1.167872 
1 1 1   33   16   44 o   2.1922   0.6491   0.0104   0.0485  -0.0220   0.0637   0.0552   0.0748   1.8244   0.8233   2.5600   1.0037 -0.7355901 1.298188 
1 1 1   33   16   45 o   3.6899   0.5444   0.1509   0.0389   0.1544   0.0539   0.1471   0.0560   3.7461   0.7463   3.6337   0.7927 0.1123533 1.088732 
1 1 1   33   17    0 o   4.9097   1.7680   0.3936   0.3052   0.3936   0.3052   0.3936   0.3052   4.9097   2.5003   4.9097   2.5003 0.000000 0.000000 
1 1 1   33   17    1 o   5.7427   1.4067   0.3538   0.2007   0.4500   0.2810   0.2537   0.2868   6.2722   1.9946   5.2133   1.9841 1.058848 2.813391 
1 1 1   33   17    2 o   16.095   0.6355   2.6590   0.2042   2.6574   0.2805   2.6608   0.2978   16.102   0.8711   16.087   0.9257 0.1505852E-01 1.271091 
1 1 1   33   17    3 o   9.6522   1.0163   0.9947   0.1960   0.9821   0.2704   1.0087   0.2845   9.6001   1.4083   9.7043   1.4656 -0.1042433 2.032581 
1 1 1   33   17    4 o   6.7817   1.3145   0.5399   0.1912   0.6936   0.2595   0.3575   0.2828   7.8290   1.7050   5.7343   2.0010 2.094741 2.628917 
1 1 1   33   17    5 o   5.9288   1.3521   0.3750   0.1977   0.1556   0.2799   0.5936   0.2794   4.7163   1.9085   7.1413   1.9159 -2.425009 2.704264 
1 1 1   33   17    6 o   16.965   0.5847   2.9439   0.1978   2.9189   0.2692   2.9733   0.2916   16.901   0.7964   17.029   0.8562 -0.1285152 1.169321 
1 1 1   33   17    7 o   4.3025   1.2440   0.0886   0.1768   0.2146   0.2476  -0.0425   0.2525   4.8426   1.8434   3.7625   1.6708 1.080047 2.487929 
1 1 1   33   17    8 o   5.9224   1.3763   0.3947   0.1869   0.3656   0.2465   0.4341   0.2865   5.7032   1.8718   6.1416   2.0181 -0.4383607 2.752506 
1 1 1   33   17    9 o   7.1767   1.2546   0.5956   0.1792   0.5937   0.2500   0.5975   0.2571   7.1742   1.7542   7.1792   1.7941 -0.4949093E-02 2.509197 
1 1 1   33   17   10 o   7.3579   1.2394   0.6245   0.1801   0.6965   0.2599   0.5580   0.2498   7.7911   1.7141   6.9247   1.7907 0.8663707 2.478845 
1 1 1   33   17   11 o   14.245   0.6243   2.0891   0.1775   1.9079   0.2459   2.2861   0.2565   13.591   0.9047   14.900   0.8606 -1.308670 1.248636 
1 1 1   33   17   12 o   10.047   0.8479   1.0718   0.1698   0.9707   0.2394   1.1741   0.2408   9.5424   1.2544   10.552   1.1412 -1.009076 1.695807 
1 1 1   33   17   13 o   11.856   0.7668   1.4838   0.1760   1.5031   0.2238   1.4526   0.2848   12.034   0.9299   11.678   1.2194 0.3560143 1.533504 
1 1 1   33   17   14 o   4.2805   1.1839   0.1033   0.1586  -0.0646   0.2155   0.3016   0.2342   3.3543   1.5140   5.2067   1.8206 -1.852436 2.367874 
1 1 1   33   17   15 o   7.3380   1.1118   0.6200   0.1580   0.6308   0.2165   0.6077   0.2310   7.4464   1.5062   7.2297   1.6358 0.2166729 2.223637 
1 1 1   33   17   16 o   12.963   0.5842   1.7395   0.1512   1.7716   0.2093   1.7045   0.2187   13.102   0.7989   12.824   0.8526 0.2778912 1.168413 
1 1 1   33   17   17 o   4.1594   1.1333   0.1253   0.1445   0.2757   0.2024  -0.0311   0.2063   4.9429   1.6957   3.3759   1.5040 1.567040 2.266624 
1 1 1   33   17   18 o   7.1929   1.0386   0.5959   0.1437   0.6133   0.1945   0.5749   0.2133   7.3705   1.3705   7.0153   1.5609 0.3551888 2.077124 
1 1 1   33   17   19 o   9.1412   0.7823   0.8951   0.1426   0.8944   0.1950   0.8959   0.2092   9.1600   1.0642   9.1224   1.1468 0.3755760E-01 1.564563 
1 1 1   33   17   20 o   9.8338   0.7011   1.0202   0.1375   0.9640   0.1859   1.0882   0.2043   9.5459   0.9736   10.122   1.0092 -0.5757818 1.402287 
1 1 1   33   17   21 o   4.1567   1.1357   0.1670   0.1341   0.1785   0.1855   0.1545   0.1939   4.2108   1.5979   4.1026   1.6143 0.1081939 2.271396 
1 1 1   33   17   22 o   6.5289   1.0200   0.4993   0.1299   0.4424   0.1803   0.5605   0.1872   6.1019   1.4885   6.9559   1.3948 -0.8540416 2.039907 
1 1 1   33   17   23 o   4.9210   1.1182   0.2904   0.1248   0.2611   0.1709   0.3240   0.1827   4.6921   1.5586   5.1499   1.6039 -0.4578300 2.236425 
1 1 1   33   17   24 o   3.4861   1.0072   0.0774   0.1148   0.0007   0.1612   0.1563   0.1635   3.0584   1.3494   3.9137   1.4956 -0.8552599 2.014376 
1 1 1   33   17   25 o   10.430   0.5396   1.1439   0.1125   1.1443   0.1564   1.1435   0.1619   10.441   0.7490   10.419   0.7768 0.2232838E-01 1.079101 
1 1 1   33   17   26 o   8.2325   0.7163   0.7256   0.1163   0.9037   0.1822   0.6033   0.1511   9.0672   1.0048   7.3978   1.0210 1.669465 1.432511 
1 1 1   33   17   27 o   5.1823   0.9448   0.3364   0.1018   0.4298   0.1419   0.2374   0.1461   6.0137   1.2226   4.3508   1.4408 1.662927 1.889607 
1 1 1   33   17   28 o   2.4076   0.8015  -0.0968   0.0993  -0.1158   0.1385  -0.0768   0.1425   2.3236   1.1029   2.4917   1.1633 -0.1681302 1.603016 
1 1 1   33   17   29 o   3.1205   0.9174   0.0691   0.0951   0.0257   0.1296   0.1198   0.1401   2.8148   1.2267   3.4262   1.3645 -0.6114371 1.834803 
1 1 1   33   17   30 o   3.4078   0.9075   0.1190   0.0882   0.1880   0.1246   0.0499   0.1248   3.9043   1.3307   2.9112   1.2342 0.9930763 1.814924 
1 1 1   33   17   31 o   8.1004   0.5342   0.7030   0.0865   0.6918   0.1230   0.7141   0.1217   8.0285   0.7662   8.1723   0.7447 -0.1438084 1.068474 
1 1 1   33   17   32 o   4.1489   0.8988   0.2133   0.0846   0.1503   0.1212   0.2731   0.1180   3.5905   1.3043   4.7073   1.2371 -1.116778 1.797669 
1 1 1   33   17   33 o   6.6551   0.6356   0.4920   0.0834   0.5611   0.1159   0.4178   0.1202   7.2053   0.8042   6.1048   0.9845 1.100530 1.271252 
1 1 1   33   17   34 o   3.1517   0.8436   0.0693   0.0822   0.1947   0.1199  -0.0419   0.1129   3.9667   1.3056   2.3368   1.0687 1.629945 1.687183 
1 1 1   33   17   35 o   3.9864   0.8890   0.1968   0.0805   0.1610   0.1194   0.2267   0.1091   3.6742   1.2982   4.2986   1.2150 -0.6244247 1.778094 
1 1 1   33   17   36 o   3.1173   0.8070   0.0968   0.0706   0.0252   0.1044   0.1571   0.0958   2.6014   1.1166   3.6333   1.1653 -1.031930 1.613946 
1 1 1   33   17   37 o   2.9204   0.7984   0.0811   0.0663   0.0889   0.0939   0.0733   0.0937   2.9862   1.1358   2.8545   1.1224 0.1316414 1.596830 
1 1 1   33   17   38 o   2.8047   0.7778   0.0682   0.0649   0.0354   0.0966   0.0952   0.0876   2.5973   1.0927   3.0121   1.1071 -0.4147704 1.555511 
1 1 1   33   17   39 o   2.8033   0.7408   0.0714   0.0588   0.0229   0.0844   0.1173   0.0820   2.3925   1.0146   3.2140   1.0796 -0.8215737 1.481572 
1 1 1   33   17   40 o   2.9111   0.7423   0.0865   0.0571   0.1204   0.0791   0.0495   0.0826   3.2441   1.0602   2.5780   1.0393 0.6661274 1.484687 
1 1 1   33   17   41 o   2.6767   0.6993   0.0601   0.0545   0.1170   0.0742  -0.0063   0.0802   3.2011   1.0260   2.1524   0.9506 1.048645 1.398670 
1 1 1   33   17   42 o   2.8429   0.6947   0.0847   0.0501   0.1187   0.0688   0.0461   0.0731   3.2200   0.9803   2.4657   0.9847 0.7543709 1.389472 
1 1 1   33   17   43 o   2.1658   0.6196  -0.0012   0.0463  -0.0619   0.0613   0.0793   0.0705   1.5615   0.7375   2.7702   0.9959 -1.208730 1.239233 
1 1 1   33   18    0 o   18.731   0.6123   3.5888   0.3229   3.5888   0.3229   3.5888   0.3229   18.731   0.8659   18.731   0.8659 0.000000 0.000000 
1 1 1   33   18    1 o   13.360   0.7064   1.8638   0.1887   1.8524   0.2634   1.8757   0.2704   13.324   0.9885   13.396   1.0093 -0.7175922E-01 1.412733 
1 1 1   33   18    2 o   12.739   0.7183   1.6975   0.1830   1.7161   0.2608   1.6794   0.2569   12.807   1.0181   12.671   1.0135 0.1350765 1.436619 
1 1 1   33   18    3 o   5.1191   1.3528   0.2682   0.1874   0.2105   0.2587   0.3319   0.2719   4.7840   1.8690   5.4541   1.9562 -0.6701961 2.705564 
1 1 1   33   18    4 o   16.094   0.5126   2.6520   0.1650   2.6044   0.2326   2.7002   0.2340   15.946   0.7294   16.241   0.7205 -0.2955332 1.025282 
1 1 1   33   18    5 o   6.4719   1.2213   0.4927   0.1608   0.5079   0.2351   0.4794   0.2205   6.5513   1.7576   6.3924   1.6963 0.1588683 2.442678 
1 1 1   33   18    6 o   3.6516   1.1232   0.0054   0.1552   0.0732   0.2153  -0.0681   0.2241   3.8986   1.6354   3.4046   1.5399 0.4940362 2.246329 
1 1 1   33   18    7 o   10.137   0.7762   1.0852   0.1572   1.0465   0.2167   1.1283   0.2285   9.9505   1.0887   10.323   1.1067 -0.3724861 1.552433 
1 1 1   33   18    8 o   5.8660   1.2557   0.4021   0.1584   0.3603   0.2080   0.4598   0.2445   5.5488   1.7076   6.1833   1.8416 -0.6345115 2.511446 
1 1 1   33   18    9 o   11.965   0.6389   1.4924   0.1525   1.6144   0.2160   1.3711   0.2153   12.473   0.8658   11.458   0.9396 1.015165 1.277743 
1 1 1   33   18   10 o   9.4624   0.7980   0.9546   0.1509   0.9141   0.2130   0.9955   0.2138   9.2484   1.1516   9.6764   1.1049 -0.4279852 1.595935 
1 1 1   33   18   11 o   3.5027   1.0827   0.0074   0.1438   0.0221   0.1986  -0.0088   0.2086   3.5281   1.5277   3.4772   1.5345 0.5094576E-01 2.165336 
1 1 1   33   18   12 o   8.8702   0.7930   0.8495   0.1387   0.9794   0.1935   0.7121   0.1991   9.6320   1.0043   8.1084   1.2275 1.523582 1.585997 
1 1 1   33   18   13 o   3.4591   1.0542   0.0029   0.1384   0.1132   0.1924  -0.1155   0.1992   3.9054   1.5815   3.0128   1.3945 0.8925402 2.108465 
1 1 1   33   18   14 o   4.0582   1.1316   0.1394   0.1382   0.1995   0.1860   0.0653   0.2065   4.3705   1.6127   3.7458   1.5879 0.6246638 2.263268 
1 1 1   33   18   15 o   5.1923   1.1415   0.3172   0.1320   0.2639   0.1823   0.3761   0.1916   4.7845   1.6094   5.6001   1.6191 -0.8156123 2.282921 
1 1 1   33   18   16 o   5.3394   1.1365   0.3410   0.1313   0.3146   0.1824   0.3694   0.1893   5.1388   1.6030   5.5399   1.6116 -0.4011946 2.273082 
1 1 1   33   18   17 o   11.015   0.6014   1.2725   0.1323   1.2205   0.1887   1.3229   0.1856   10.778   0.8754   11.252   0.8248 -0.4736710 1.202742 
1 1 1   33   18   18 o   3.9103   1.0818   0.1372   0.1239   0.0918   0.1734   0.1845   0.1772   3.6276   1.4900   4.1930   1.5689 -0.5653489 2.163694 
1 1 1   33   18   19 o   11.298   0.5455   1.3318   0.1231   1.2404   0.1718   1.4282   0.1765   10.889   0.7886   11.707   0.7539 -0.8177052 1.090985 
1 1 1   33   18   20 o   4.7015   1.0745   0.2667   0.1156   0.2933   0.1635   0.2400   0.1635   4.9059   1.5149   4.4970   1.5242 0.4089766 2.149015 
1 1 1   33   18   21 o   3.3816   1.0008   0.0709   0.1140   0.0448   0.1594   0.0983   0.1631   3.2281   1.3826   3.5352   1.4475 -0.3070827 2.001647 
1 1 1   33   18   22 o   3.5882   1.0063   0.1171   0.1086   0.0749   0.1501   0.1633   0.1572   3.3013   1.3742   3.8751   1.4706 -0.5737524 2.012675 
1 1 1   33   18   23 o   4.0787   1.0230   0.1999   0.1048   0.2103   0.1447   0.1883   0.1521   4.1570   1.4330   4.0003   1.4602 0.1567178 2.045911 
1 1 1   33   18   24 o   2.5872   0.8372  -0.0786   0.1019  -0.1933   0.1436   0.0377   0.1445   2.1630   1.0506   3.0113   1.3037 -0.8482740 1.674365 
1 1 1   33   18   25 o   3.8911   1.0263   0.1831   0.1060   0.1980   0.1650   0.1727   0.1382   3.9931   1.5093   3.7892   1.3912 0.2039065 2.052616 
1 1 1   33   18   26 o   5.6690   0.8385   0.3864   0.0920   0.3813   0.1286   0.3916   0.1316   5.6350   1.1795   5.7030   1.1921 -0.6806898E-01 1.677011 
1 1 1   33   18   27 o   4.7739   0.8859   0.2831   0.0868   0.3360   0.1225   0.2297   0.1230   5.2731   1.1896   4.2747   1.3130 0.9983726 1.771745 
1 1 1   33   18   28 o   4.0609   0.9029   0.2049   0.0846   0.2575   0.1159   0.1450   0.1238   4.5681   1.2376   3.5538   1.3149 1.014348 1.805730 
1 1 1   33   18   29 o   3.2455   0.8734   0.1077   0.0801   0.1450   0.1126   0.0695   0.1138   3.5312   1.2596   2.9598   1.2102 0.5713723 1.746741 
1 1 1   33   18   30 o   8.1676   0.4517   0.7007   0.0736   0.7725   0.1055   0.6329   0.1026   8.5891   0.6144   7.7462   0.6623 0.8428688 0.9034007 
1 1 1   33   18   31 o   6.8356   0.5445   0.5007   0.0743   0.5419   0.1076   0.4632   0.1028   7.1118   0.7565   6.5595   0.7833 0.5522828 1.088938 
1 1 1   33   18   32 o   4.3706   0.7962   0.2290   0.0701   0.2271   0.1005   0.2307   0.0977   4.3446   1.1414   4.3966   1.1104 -0.5196714E-01 1.592407 
1 1 1   33   18   33 o   2.7787   0.8098   0.0539   0.0730   0.0394   0.1065   0.0668   0.1002   2.7085   1.1439   2.8490   1.1466 -0.1405070 1.619631 
1 1 1   33   18   34 o   3.8214   0.8088   0.1759   0.0683   0.2145   0.0942   0.1330   0.0992   4.2432   1.1009   3.3996   1.1852 0.8436449 1.617611 
1 1 1   33   18   35 f   2.6295   0.7613   0.0418   0.0651   0.0808   0.0937   0.0054   0.0905   2.9158   1.1278   2.3431   1.0230 0.5727050 1.522647 
1 1 1   33   18   36 o   2.9137   0.7617   0.0789   0.0623   0.1334   0.0875   0.0230   0.0887   3.3896   1.1154   2.4379   1.0374 0.9517205 1.523301 
1 1 1   33   18   37 o   3.3161   0.8008   0.1254   0.0634   0.1283   0.0975   0.1233   0.0834   3.3525   1.1742   3.2797   1.0890 0.7279873E-01 1.601514 
1 1 1   33   18   38 o   2.9321   0.7421   0.0889   0.0564   0.0579   0.0797   0.1200   0.0798   2.6245   1.0340   3.2397   1.0648 -0.6151617 1.484238 
1 1 1   33   18   39 f   2.0709   0.6385  -0.0015   0.0504   0.0201   0.0667  -0.0302   0.0770   2.1740   0.9112   1.9678   0.8946 0.2061460 1.276946 
1 1 1   33   18   40 o   2.6263   0.6538   0.0701   0.0437   0.0931   0.0605   0.0448   0.0633   2.8944   0.9257   2.3582   0.9236 0.5362835 1.307645 
1 1 1   33   18   41 o   2.6280   0.6189   0.0670   0.0429   0.0072   0.0631   0.1186   0.0586   2.0233   0.8684   3.2328   0.8820 -1.209444 1.237736 
1 1 1   33   19    0 o   2.5894   1.1813   0.0370   0.1943   0.0370   0.1943   0.0370   0.1943   2.5894   1.6706   2.5894   1.6706 0.000000 0.000000 
1 1 1   33   19    1 o   4.8361   1.2199   0.2603   0.1493   0.2212   0.2061   0.3036   0.2167   4.5710   1.6955   5.1012   1.7543 -0.5302224 2.439739 
1 1 1   33   19    2 o   5.7407   1.1791   0.3951   0.1448   0.3289   0.2039   0.4624   0.2056   5.2640   1.7019   6.2175   1.6323 -0.9535418 2.358152 
1 1 1   33   19    3 o   3.8199   1.0876   0.0736   0.1385  -0.0818   0.1989   0.2201   0.1931   3.1152   1.4221   4.5247   1.6460 -1.409566 2.175199 
1 1 1   33   19    4 o   11.464   0.6581   1.3772   0.1503   1.5557   0.2187   1.2173   0.2069   12.185   0.8972   10.742   0.9631 1.443582 1.316224 
1 1 1   33   19    5 o   3.5990   1.1159   0.0036   0.1540   0.0782   0.2296  -0.0574   0.2076   3.9357   1.6717   3.2624   1.4786 0.6732836 2.231807 
1 1 1   33   19    6 o   7.0004   1.0643   0.5728   0.1447   0.5847   0.2060   0.5612   0.2032   7.0764   1.5012   6.9244   1.5092 0.1520467 2.128667 
1 1 1   33   19    7 o   5.1733   1.1510   0.3111   0.1353   0.4055   0.1991   0.2301   0.1844   5.7957   1.6424   4.5508   1.6129 1.244889 2.301990 
1 1 1   33   19    8 o   6.0607   1.1115   0.4298   0.1359   0.3527   0.1799   0.5323   0.2075   5.4380   1.5679   6.6833   1.5760 -1.245308 2.223033 
1 1 1   33   19    9 o   4.7800   1.1222   0.2638   0.1282   0.3319   0.1784   0.1911   0.1842   5.2744   1.5735   4.2856   1.6004 0.9887910 2.244357 
1 1 1   33   19   10 o   3.5671   1.0512   0.0552   0.1277  -0.0299   0.1751   0.1521   0.1867   3.0846   1.3795   4.0496   1.5867 -0.9649260 2.102501 
1 1 1   33   19   11 o   3.7578   1.0749   0.0941   0.1287   0.1869   0.1863   0.0093   0.1780   4.2479   1.6044   3.2677   1.4308 0.9801714 2.149749 
1 1 1   33   19   12 o   4.9510   1.0600   0.2882   0.1218   0.4092   0.1700   0.1605   0.1746   5.8737   1.4531   4.0283   1.5437 1.845473 2.120001 
1 1 1   33   19   13 o   3.9754   1.0486   0.1455   0.1187   0.0382   0.1665   0.2564   0.1692   3.2937   1.4119   4.6571   1.5507 -1.363350 2.097238 
1 1 1   33   19   14 o   5.0931   1.0848   0.3097   0.1193   0.2591   0.1584   0.3761   0.1814   4.6605   1.4991   5.5257   1.5684 -0.8652344 2.169603 
1 1 1   33   19   15 o   4.5519   1.0292   0.2443   0.1119   0.3389   0.1553   0.1419   0.1615   5.2960   1.4316   3.8079   1.4791 1.488069 2.058427 
1 1 1   33   19   16 o   8.2388   0.6780   0.7327   0.1116   0.7276   0.1547   0.7383   0.1613   8.2201   0.9408   8.2574   0.9765 -0.3725529E-01 1.355977 
1 1 1   33   19   17 o   11.531   0.4740   1.3867   0.1091   1.4138   0.1506   1.3569   0.1583   11.667   0.6453   11.396   0.6944 0.2707357 0.9479588 
1 1 1   33   19   18 o   8.9214   0.5708   0.8464   0.1018   0.7976   0.1413   0.8990   0.1467   8.6480   0.8169   9.1949   0.7975 -0.5469561 1.141612 
1 1 1   33   19   19 o   6.6538   0.7833   0.5093   0.1003   0.5902   0.1408   0.4258   0.1430   7.3287   0.9604   5.9789   1.2378 1.349780 1.566631 
1 1 1   33   19   20 o   3.5077   0.9451   0.1188   0.0972   0.0333   0.1362   0.2074   0.1386   2.9252   1.2660   4.0902   1.4035 -1.164962 1.890193 
1 1 1   33   19   21 o   2.8787   0.8757   0.0298   0.0927  -0.0234   0.1295   0.0859   0.1329   2.5781   1.1681   3.1793   1.3050 -0.6011958 1.751447 
1 1 1   33   19   22 o   8.3124   0.5431   0.7446   0.0899   0.7905   0.1243   0.6942   0.1301   8.6161   0.7211   8.0087   0.8123 0.6074009 1.086193 
1 1 1   33   19   23 o   3.6999   0.8944   0.1553   0.0861   0.2445   0.1208   0.0632   0.1227   4.4217   1.2883   2.9781   1.2411 1.443642 1.788827 
1 1 1   33   19   24 o   7.5596   0.6440   0.6407   0.0951   0.5592   0.1439   0.7039   0.1266   7.0330   1.0227   8.0862   0.7830 -1.053177 1.288022 
1 1 1   33   19   25 o   3.6121   0.8739   0.1388   0.0858   0.2510   0.1201   0.0220   0.1225   4.4849   1.2771   2.7394   1.1933 1.745575 1.747822 
1 1 1   33   19   26 o   2.8766   0.8556   0.0518   0.0836   0.0538   0.1150   0.0495   0.1217   2.8658   1.1985   2.8874   1.2213 -0.2162528E-01 1.711102 
1 1 1   33   19   27 o   4.5805   0.8603   0.2470   0.0821   0.1665   0.1078   0.3580   0.1266   3.7186   1.2377   5.4424   1.1953 -1.723769 1.720608 
1 1 1   33   19   28 o   2.9540   0.8511   0.0689   0.0790   0.0510   0.1078   0.0897   0.1163   2.7944   1.1637   3.1135   1.2421 -0.3190663 1.702118 
1 1 1   33   19   29 o   3.1813   0.8649   0.0988   0.0800   0.1443   0.1107   0.0490   0.1158   3.5211   1.2497   2.8415   1.1961 0.6795595 1.729827 
1 1 1   33   19   30 o   7.3275   0.4982   0.5697   0.0727   0.5652   0.0986   0.5751   0.1077   7.3136   0.6743   7.3413   0.7336 -0.2775908E-01 0.9963772 
1 1 1   33   19   31 o   3.8835   0.8317   0.1712   0.0759   0.0811   0.1030   0.2782   0.1123   2.9744   1.1745   4.7925   1.1779 -1.818093 1.663367 
1 1 1   33   19   32 o   3.0207   0.8330   0.0864   0.0724   0.0758   0.0975   0.0995   0.1080   2.8993   1.1434   3.1420   1.2117 -0.2426362 1.665993 
1 1 1   33   19   33 o   2.9529   0.7837   0.0880   0.0629   0.0968   0.0888   0.0792   0.0890   3.0321   1.1147   2.8737   1.1020 0.1583736 1.567436 
1 1 1   33   19   34 o   2.5254   0.7439   0.0354   0.0623   0.0256   0.0856   0.0466   0.0909   2.4240   1.0245   2.6267   1.0788 -0.2026873 1.487764 
1 1 1   33   19   35 o   2.3153   0.6837   0.0181   0.0551   0.0595   0.0760  -0.0278   0.0801   2.6088   1.0142   2.0218   0.9172 0.5869443 1.367379 
1 1 1   33   19   36 o   2.1926   0.6836  -0.0041   0.0580  -0.0062   0.0883  -0.0025   0.0770   2.2483   0.9944   2.1368   0.9384 0.1115003 1.367274 
1 1 1   33   19   37 o   3.6519   0.6447   0.1523   0.0500   0.0812   0.0701   0.2263   0.0715   2.7884   0.9937   4.5155   0.8216 -1.727046 1.289358 
1 1 1   33   19   38 o   2.1792   0.6568   0.0138   0.0503   0.0132   0.0687   0.0144   0.0739   2.1435   0.9127   2.2149   0.9447 -0.7140040E-01 1.313574 
1 1 1   33   19   39 o   2.3693   0.6658   0.0395   0.0487   0.0657   0.0645   0.0048   0.0743   2.5873   0.9500   2.1514   0.9331 0.4359152 1.331618 
1 1 1   33   20    0 o   2.5983   1.1432   0.0759   0.1647   0.0759   0.1647   0.0759   0.1647   2.5983   1.6167   2.5983   1.6167 0.000000 0.000000 
1 1 1   33   20    1 o   4.7175   1.0817   0.2665   0.1179   0.3031   0.1628   0.2261   0.1709   5.0113   1.5048   4.4237   1.5542 0.5875306 2.163326 
1 1 1   33   20    2 o   6.3537   0.9778   0.4807   0.1198   0.5145   0.1581   0.4353   0.1835   6.7283   1.2199   5.9791   1.5284 0.7492418 1.955552 
1 1 1   33   20    3 o   4.7761   1.0725   0.2715   0.1181   0.3466   0.1674   0.1971   0.1667   5.3404   1.5037   4.2117   1.5295 1.128690 2.144901 
1 1 1   33   20    4 o   9.6458   0.6240   0.9814   0.1191   1.1865   0.1749   0.8041   0.1626   10.616   0.8240   8.6756   0.9374 1.940341 1.248056 
1 1 1   33   20    5 o   6.5179   0.9651   0.5104   0.1231   0.3855   0.1841   0.6114   0.1656   5.5718   1.5796   7.4639   1.1092 -1.892077 1.930156 
1 1 1   33   20    6 o   3.4134   1.0179   0.0592   0.1202   0.1128   0.1718   0.0077   0.1683   3.6848   1.4935   3.1420   1.3834 0.5427754 2.035781 
1 1 1   33   20    7 o   8.3193   0.7139   0.7472   0.1181   0.6455   0.1617   0.8634   0.1728   7.6876   1.0518   8.9510   0.9655 -1.263405 1.427725 
1 1 1   33   20    8 o   3.1876   0.9734  -0.0296   0.1269   0.1480   0.1729  -0.2367   0.1867   3.8726   1.5242   2.5025   1.2110 1.370134 1.946713 
1 1 1   33   20    9 o   5.0103   1.0648   0.3115   0.1175   0.2447   0.1661   0.3784   0.1662   4.4873   1.5366   5.5334   1.4745 -1.046126 2.129641 
1 1 1   33   20   10 o   4.8311   1.0455   0.2883   0.1156   0.1878   0.1650   0.3854   0.1621   4.0710   1.5155   5.5912   1.4406 -1.520226 2.090950 
1 1 1   33   20   11 o   4.5286   0.9935   0.2437   0.1073   0.1221   0.1510   0.3679   0.1526   3.5807   1.4194   5.4765   1.3903 -1.895824 1.986902 
1 1 1   33   20   12 o   3.0962   0.9453   0.0333   0.1083  -0.0137   0.1558   0.0772   0.1507   2.8934   1.2974   3.2991   1.3752 -0.4057088 1.890601 
1 1 1   33   20   13 o   7.4029   0.6991   0.6050   0.1035   0.6092   0.1456   0.6007   0.1471   7.4353   0.9794   7.3704   0.9977 0.6484842E-01 1.398107 
1 1 1   33   20   14 o   8.0200   0.6195   0.6992   0.0992   0.6563   0.1405   0.7419   0.1400   7.7518   0.9064   8.2881   0.8447 -0.5362854 1.239002 
1 1 1   33   20   15 o   4.8568   1.0047   0.3041   0.1034   0.3083   0.1371   0.2985   0.1574   4.9469   1.3490   4.7668   1.4893 0.1801057 2.009429 
1 1 1   33   20   16 f   9.7800   0.4894   1.0135   0.0957   1.0095   0.1333   1.0178   0.1375   9.7681   0.6821   9.7920   0.7019 -0.2391529E-01 0.9787370 
1 1 1   33   20   17 o   4.9078   0.9202   0.3032   0.0922   0.3305   0.1279   0.2736   0.1332   5.1826   1.2469   4.6329   1.3535 0.5496440 1.840313 
1 1 1   33   20   18 o   8.7613   0.5120   0.8212   0.0892   0.9098   0.1252   0.7299   0.1270   9.2789   0.6744   8.2437   0.7706 1.035149 1.024018 
1 1 1   33   20   19 o   3.8766   0.9128   0.1820   0.0862   0.2421   0.1203   0.1186   0.1236   4.4009   1.2864   3.3522   1.2953 1.048710 1.825558 
1 1 1   33   20   20 o   8.5886   0.4838   0.7806   0.0831   0.7608   0.1167   0.8009   0.1184   8.4755   0.6883   8.7017   0.6802 -0.2261133 0.9676779 
1 1 1   33   20   21 o   3.0600   0.8563   0.0817   0.0791   0.0408   0.1101   0.1255   0.1139   2.7463   1.1616   3.3736   1.2584 -0.6272652 1.712611 
1 1 1   33   20   22 o   3.7742   0.8800   0.1725   0.0770   0.1720   0.1074   0.1729   0.1106   3.7711   1.2354   3.7772   1.2535 -0.6116152E-02 1.759974 
1 1 1   33   20   23 o   2.1498   0.7116  -0.0768   0.0770  -0.0980   0.1098  -0.0561   0.1081   2.0773   0.9841   2.2223   1.0280 -0.1450479 1.423128 
1 1 1   33   20   24 o   3.3227   0.8041   0.0978   0.0755  -0.0228   0.1050   0.2270   0.1087   2.3426   1.0572   4.3029   1.2119 -1.960311 1.608228 
1 1 1   33   20   25 o   3.0372   0.8389   0.0842   0.0758   0.1236   0.1047   0.0410   0.1097   3.3298   1.2121   2.7447   1.1601 0.5851166 1.677804 
1 1 1   33   20   26 o   3.3504   0.8246   0.1150   0.0772   0.2078   0.1044   0.0032   0.1146   4.1287   1.1956   2.5721   1.1360 1.556631 1.649239 
1 1 1   33   20   27 o   4.1953   0.8424   0.2164   0.0752   0.2527   0.1031   0.1750   0.1101   4.5940   1.1287   3.7966   1.2508 0.7974432 1.684772 
1 1 1   33   20   28 o   2.5685   0.7691   0.0203   0.0700  -0.0277   0.0962   0.0742   0.1020   2.2201   1.0062   2.9169   1.1635 -0.6968431 1.538264 
1 1 1   33   20   29 o   3.0207   0.7928   0.0937   0.0647   0.1173   0.0895   0.0680   0.0936   3.2293   1.1259   2.8122   1.1166 0.4170237 1.585682 
1 1 1   33   20   30 f   4.0839   0.7354   0.2000   0.0619   0.2501   0.0843   0.1415   0.0911   4.6919   0.9318   3.4758   1.1379 1.216135 1.470718 
1 1 1   33   20   31 o   2.0396   0.6555  -0.0316   0.0586  -0.0401   0.0816  -0.0227   0.0841   1.9770   0.9060   2.1023   0.9475 -0.1252587 1.310941 
1 1 1   33   20   32 o   2.6704   0.7345   0.0630   0.0563   0.0616   0.0768   0.0647   0.0826   2.6345   1.0207   2.7063   1.0565 -0.7177734E-01 1.468989 
1 1 1   33   20   33 o   2.6881   0.7156   0.0659   0.0531   0.0412   0.0729   0.0940   0.0777   2.4185   0.9758   2.9576   1.0471 -0.5390463 1.431259 
1 1 1   33   20   34 o   3.1069   0.6827   0.1087   0.0489   0.1444   0.0674   0.0692   0.0709   3.5459   0.9367   2.6679   0.9935 0.8780012 1.365449 
1 1 1   33   20   35 o   2.5611   0.6768   0.0583   0.0481   0.0277   0.0676   0.0896   0.0683   2.2482   0.9281   2.8740   0.9854 -0.6258204 1.353622 
1 1 1   33   20   36 o   2.0863   0.6201   0.0155   0.0443   0.0295   0.0611  -0.0001   0.0643   2.1882   0.8892   1.9844   0.8645 0.2037847 1.240151 
1 1 1   33   20   37 o   2.5031   0.6388   0.0553   0.0454  -0.0053   0.0697   0.1001   0.0599   2.0227   0.8903   2.9835   0.9162 -0.9607406 1.277501 
1 1 1   33   21    0 o   2.5515   1.0939   0.0929   0.1430   0.0929   0.1430   0.0929   0.1430   2.5515   1.5470   2.5515   1.5470 0.000000 0.000000 
1 1 1   33   21    1 o   7.6129   0.6714   0.6378   0.1020   0.6364   0.1397   0.6393   0.1493   7.6290   0.9154   7.5968   0.9823 0.3220606E-01 1.342701 
1 1 1   33   21    2 o   3.4605   0.9714   0.1179   0.1002   0.1111   0.1416   0.1248   0.1417   3.4164   1.3679   3.5045   1.3796 -0.8805180E-01 1.942800 
1 1 1   33   21    3 o   2.7352   0.8680  -0.0277   0.1010  -0.0961   0.1410   0.0441   0.1446   2.4238   1.1376   3.0467   1.3114 -0.6228919 1.736028 
1 1 1   33   21    4 o   5.2013   0.9343   0.3366   0.0983   0.3922   0.1390   0.2810   0.1390   5.6897   1.2549   4.7128   1.3846 0.9769173 1.868690 
1 1 1   33   21    5 o   5.1296   0.9636   0.3329   0.1009   0.3084   0.1468   0.3547   0.1388   4.9040   1.4170   5.3553   1.3062 -0.4513612 1.927167 
1 1 1   33   21    6 o   4.1736   0.9831   0.2171   0.0988   0.2767   0.1386   0.1557   0.1408   4.6580   1.3863   3.6891   1.3942 0.9688191 1.966160 
1 1 1   33   21    7 o   2.7513   0.8705  -0.0076   0.0988  -0.0359   0.1374   0.0226   0.1422   2.6014   1.1859   2.9012   1.2745 -0.2998686 1.740923 
1 1 1   33   21    8 o   7.3400   0.7218   0.6110   0.1052   0.6372   0.1434   0.5803   0.1549   7.5705   0.9468   7.1095   1.0897 0.4609470 1.443563 
1 1 1   33   21    9 o   6.8277   0.7145   0.5246   0.0975   0.5612   0.1409   0.4910   0.1349   7.0658   0.9969   6.5897   1.0239 0.4761820 1.429053 
1 1 1   33   21   10 f   2.8365   0.8851   0.0118   0.0990  -0.0253   0.1394   0.0494   0.1405   2.6567   1.2067   3.0163   1.2953 -0.3595924 1.770253 
1 1 1   33   21   11 o   5.3397   0.9126   0.3570   0.0975   0.2862   0.1384   0.4267   0.1374   4.7197   1.3800   5.9597   1.1945 -1.239980 1.825203 
1 1 1   33   21   12 o   3.9088   0.9670   0.1843   0.0979   0.1059   0.1408   0.2575   0.1361   3.3402   1.3528   4.4774   1.3822 -1.137204 1.934097 
1 1 1   33   21   13 o   7.4686   0.6302   0.6130   0.0941   0.6220   0.1338   0.6042   0.1324   7.5243   0.8893   7.4129   0.8930 0.1114068 1.260307 
1 1 1   33   21   14 o   5.7831   0.8095   0.3960   0.0901   0.4158   0.1322   0.3788   0.1232   5.9090   1.1602   5.6572   1.1291 0.2518001 1.618930 
1 1 1   33   21   15 o   4.5550   0.8803   0.2567   0.0844   0.1939   0.1188   0.3207   0.1199   3.9604   1.2994   5.1497   1.1879 -1.189351 1.760531 
1 1 1   33   21   16 o   4.3049   0.9023   0.2310   0.0832   0.2326   0.1134   0.2291   0.1223   4.3382   1.2430   4.2716   1.3084 0.6661129E-01 1.804694 
1 1 1   33   21   17 o   3.4629   0.8839   0.1362   0.0796   0.1667   0.1109   0.1038   0.1144   3.7206   1.2552   3.2051   1.2448 0.5154860 1.767850 
1 1 1   33   21   18 o   2.2983   0.7476  -0.0491   0.0791  -0.0643   0.1100  -0.0328   0.1138   2.2096   1.0280   2.3870   1.0858 -0.1773212 1.495220 
1 1 1   33   21   19 f   3.4951   0.8775   0.1382   0.0785   0.0959   0.1095   0.1829   0.1125   3.1225   1.2169   3.8678   1.2647 -0.7452848 1.755016 
1 1 1   33   21   20 o   3.4693   0.8051   0.1098   0.0779  -0.0276   0.1083   0.2571   0.1121   2.3532   1.0671   4.5854   1.2060 -2.232193 1.610269 
1 1 1   33   21   21 o   5.2172   0.7423   0.3150   0.0761   0.2030   0.1043   0.4422   0.1111   4.0809   1.1997   6.3534   0.8745 -2.272551 1.484593 
1 1 1   33   21   22 o   2.6546   0.7983   0.0224   0.0767   0.0775   0.1077  -0.0344   0.1093   2.9765   1.1923   2.3327   1.0619 0.6437516 1.596581 
1 1 1   33   21   23 o   4.9926   0.7532   0.2928   0.0731   0.2465   0.1026   0.3405   0.1041   4.5333   1.1339   5.4519   0.9917 -0.9186673 1.506401 
1 1 1   33   21   24 o   2.4583   0.7628   0.0051   0.0718   0.0037   0.0993   0.0067   0.1040   2.4263   1.0655   2.4904   1.0919 -0.6412292E-01 1.525649 
1 1 1   33   21   25 o   2.6971   0.7898   0.0445   0.0697   0.0221   0.0943   0.0715   0.1036   2.4875   1.0643   2.9067   1.1672 -0.4192162 1.579619 
1 1 1   33   21   26 o   2.0662   0.6745  -0.0508   0.0654  -0.0410   0.0930  -0.0603   0.0921   2.1172   0.9690   2.0152   0.9386 0.1020467 1.349038 
1 1 1   33   21   27 o   2.1312   0.6711  -0.0183   0.0586  -0.0486   0.0815   0.0141   0.0842   1.9325   0.8935   2.3299   1.0016 -0.3973827 1.342222 
1 1 1   33   21   28 o   3.0286   0.7381   0.1009   0.0546   0.1163   0.0754   0.0839   0.0791   3.1947   1.0353   2.8625   1.0523 0.3321991 1.476222 
1 1 1   33   21   29 o   2.6081   0.6868   0.0554   0.0513   0.0050   0.0720   0.1077   0.0733   2.1233   0.9196   3.0930   1.0205 -0.9696610 1.373695 
1 1 1   33   21   30 o   2.2078   0.6603   0.0172   0.0504   0.0065   0.0715   0.0277   0.0711   2.1286   0.9193   2.2870   0.9482 -0.1583397 1.320684 
1 1 1   33   21   31 o   2.0452   0.6181  -0.0036   0.0474   0.0436   0.0665  -0.0522   0.0676   2.3791   0.9426   1.7113   0.7997 0.6677847 1.236152 
1 1 1   33   21   32 o   4.3275   0.5067   0.2044   0.0419   0.2525   0.0593   0.1564   0.0592   4.9150   0.6031   3.7400   0.8144 1.174978 1.013368 
1 1 1   33   21   33 o   2.7290   0.6466   0.0796   0.0417   0.0669   0.0575   0.0937   0.0607   2.5559   0.9015   2.9021   0.9273 -0.3462474 1.293272 
1 1 1   33   21   34 f   2.1175   0.6194   0.0212   0.0429   0.0340   0.0629   0.0100   0.0586   2.2511   0.9071   1.9839   0.8437 0.2672429 1.238807 
1 1 1   33   22    0 o   5.8345   0.8993   0.4114   0.1299   0.4114   0.1299   0.4114   0.1299   5.8345   1.2719   5.8345   1.2719 0.000000 0.000000 
1 1 1   33   22    1 o   4.1576   0.9225   0.2160   0.0856   0.2326   0.1208   0.1992   0.1213   4.3104   1.2962   4.0047   1.3130 0.3057027 1.845048 
1 1 1   33   22    2 o   7.8616   0.5452   0.6641   0.0851   0.5718   0.1187   0.7619   0.1221   7.2652   0.8170   8.4580   0.7220 -1.192770 1.090312 
1 1 1   33   22    3 o   5.0600   0.8616   0.3133   0.0861   0.3237   0.1186   0.3018   0.1253   5.1859   1.1714   4.9342   1.2638 0.2517138 1.723192 
1 1 1   33   22    4 o   3.1974   0.8633   0.0813   0.0849   0.1884   0.1209  -0.0231   0.1193   3.9095   1.3108   2.4852   1.1238 1.424278 1.726635 
1 1 1   33   22    5 o   6.5717   0.6571   0.4810   0.0857   0.4424   0.1251   0.5151   0.1176   6.2733   0.9972   6.8701   0.8561 -0.5968132 1.314270 
1 1 1   33   22    6 o   2.1523   0.7234  -0.1108   0.0849  -0.1446   0.1199  -0.0768   0.1201   2.0372   0.9829   2.2673   1.0616 -0.2301300 1.446778 
1 1 1   33   22    7 o   4.1794   0.9062   0.2164   0.0837   0.1812   0.1166   0.2537   0.1202   3.8490   1.2874   4.5098   1.2757 -0.6607873 1.812397 
1 1 1   33   22    8 o   6.9066   0.6237   0.5172   0.0856   0.4588   0.1143   0.5920   0.1293   6.4661   0.8839   7.3472   0.8801 -0.8811455 1.247357 
1 1 1   33   22    9 o   7.6293   0.5264   0.6229   0.0802   0.6516   0.1129   0.5935   0.1140   7.8225   0.7214   7.4362   0.7668 0.3862829 1.052812 
1 1 1   33   22   10 o   4.6540   0.8429   0.2653   0.0804   0.3304   0.1136   0.1998   0.1139   5.2859   1.1097   4.0220   1.2689 1.263882 1.685720 
1 1 1   33   22   11 o   6.2660   0.6632   0.4413   0.0801   0.5142   0.1135   0.3690   0.1130   6.8850   0.8241   5.6470   1.0392 1.238003 1.326326 
1 1 1   33   22   12 o   4.1482   0.8727   0.2100   0.0817   0.2871   0.1157   0.1332   0.1155   4.8570   1.1970   3.4394   1.2704 1.417672 1.745474 
1 1 1   33   22   13 o   3.8581   0.8778   0.1617   0.0840   0.2918   0.1267   0.0595   0.1123   4.8323   1.2874   2.8839   1.1937 1.948345 1.755679 
1 1 1   33   22   14 o   5.2524   0.7917   0.3245   0.0828   0.2330   0.1144   0.4251   0.1199   4.3386   1.2498   6.1663   0.9723 -1.827693 1.583460 
1 1 1   33   22   15 o   2.8223   0.8303   0.0267   0.0835  -0.0673   0.1175   0.1228   0.1187   2.2775   1.0605   3.3671   1.2780 -1.089564 1.660688 
1 1 1   33   22   16 o   3.7771   0.9008   0.1666   0.0844   0.0966   0.1178   0.2406   0.1210   3.1697   1.2546   4.3846   1.2929 -1.214969 1.801509 
1 1 1   33   22   17 o   2.6030   0.8046   0.0023   0.0814  -0.0500   0.1139   0.0568   0.1163   2.3117   1.0640   2.8942   1.2073 -0.5824828 1.609247 
1 1 1   33   22   18 o   3.8698   0.8829   0.1816   0.0789   0.2183   0.1121   0.1456   0.1110   4.2065   1.2454   3.5331   1.2518 0.6734660 1.765780 
1 1 1   33   22   19 o   6.1363   0.6534   0.4228   0.0750   0.2872   0.1032   0.5745   0.1091   4.9421   1.0742   7.3306   0.7443 -2.388520 1.306878 
1 1 1   33   22   20 o   4.6144   0.7703   0.2512   0.0700   0.2233   0.0963   0.2824   0.1020   4.3264   1.1083   4.9024   1.0702 -0.5759892 1.540674 
1 1 1   33   22   21 o   3.0826   0.8232   0.0959   0.0694   0.0773   0.0944   0.1179   0.1025   2.8913   1.1290   3.2738   1.1983 -0.3824952 1.646350 
1 1 1   33   22   22 o   2.2641   0.7114  -0.0178   0.0657   0.0254   0.0945  -0.0584   0.0915   2.5111   1.0697   2.0171   0.9380 0.4940615 1.422752 
1 1 1   33   22   23 o   2.4956   0.7250   0.0307   0.0608   0.0769   0.0841  -0.0199   0.0881   2.8248   1.0747   2.1663   0.9734 0.6584795 1.449986 
1 1 1   33   22   24 o   2.2501   0.6766   0.0053   0.0552  -0.0384   0.0765   0.0529   0.0799   1.9161   0.8777   2.5842   1.0300 -0.6680574 1.353230 
1 1 1   33   22   25 o   2.0247   0.6412  -0.0178   0.0536  -0.0202   0.0746  -0.0152   0.0771   1.9928   0.8957   2.0567   0.9177 -0.6387818E-01 1.282393 
1 1 1   33   22   26 o   2.7272   0.6898   0.0703   0.0509   0.1171   0.0711   0.0210   0.0729   3.2002   1.0014   2.2541   0.9491 0.9460766 1.379694 
1 1 1   33   22   27 f   3.4055   0.6679   0.1332   0.0472   0.1443   0.0667   0.1220   0.0668   3.5472   0.9289   3.2639   0.9599 0.2833276 1.335787 
1 1 1   33   22   28 o   2.1011   0.6243   0.0060   0.0467  -0.0352   0.0654   0.0489   0.0667   1.7711   0.8113   2.4311   0.9491 -0.6599633 1.248649 
1 1 1   33   22   29 o   1.8270   0.5817  -0.0226   0.0450  -0.0056   0.0632  -0.0403   0.0643   1.9294   0.8484   1.7246   0.7959 0.2047484 1.163318 
1 1 1   33   22   30 o   2.4788   0.6196   0.0505   0.0431  -0.0076   0.0617   0.1062   0.0604   1.8932   0.8351   3.0644   0.9154 -1.171276 1.239117 
1 1 1   33   22   31 o   2.0804   0.5962   0.0166   0.0407  -0.0198   0.0565   0.0559   0.0587   1.7245   0.7768   2.4363   0.9047 -0.7117057 1.192431 
1 1 1   33   23    0 o   5.3910   0.7894   0.3426   0.1062   0.3426   0.1062   0.3426   0.1062   5.3910   1.1164   5.3910   1.1164 0.000000 0.000000 
1 1 1   33   23    1 o   7.7656   0.4958   0.6402   0.0764   0.6382   0.1150   0.6418   0.1024   7.7265   0.7439   7.8047   0.6557 -0.7825136E-01 0.9916220 
1 1 1   33   23    2 o   2.3158   0.7419  -0.0318   0.0747  -0.0661   0.1062   0.0017   0.1050   2.1587   1.0064   2.4729   1.0904 -0.3141315 1.483846 
1 1 1   33   23    3 o   2.6417   0.7863   0.0234   0.0739  -0.0387   0.1040   0.0865   0.1050   2.2566   1.0296   3.0268   1.1887 -0.7701836 1.572647 
1 1 1   33   23    4 o   3.5843   0.8755   0.1491   0.0801   0.2049   0.1093   0.0845   0.1177   4.0835   1.2344   3.0851   1.2420 0.9983366 1.751076 
1 1 1   33   23    5 o   2.7945   0.8334   0.0422   0.0794   0.0701   0.1192   0.0200   0.1065   2.9994   1.2345   2.5896   1.1201 0.4098344 1.666868 
1 1 1   33   23    6 o   2.3659   0.7495  -0.0289   0.0759   0.0291   0.1056  -0.0911   0.1093   2.6356   1.1269   2.0962   0.9886 0.5393820 1.499019 
1 1 1   33   23    7 o   2.7311   0.8083   0.0446   0.0742   0.0564   0.1043   0.0325   0.1057   2.8043   1.1545   2.6579   1.1318 0.1464400 1.616683 
1 1 1   33   23    8 o   2.3424   0.7547  -0.0353   0.0778  -0.0402   0.1047  -0.0292   0.1163   2.2567   1.0309   2.4281   1.1026 -0.1713159 1.509489 
1 1 1   33   23    9 o   2.9762   0.8404   0.0780   0.0756   0.0670   0.1072   0.0889   0.1068   2.8974   1.1777   3.0550   1.1993 -0.1576362 1.680800 
1 1 1   33   23   10 o   2.8910   0.8198   0.0601   0.0748   0.0049   0.1040   0.1192   0.1076   2.4803   1.0898   3.3017   1.2250 -0.8213501 1.639592 
1 1 1   33   23   11 o   4.4019   0.8243   0.2346   0.0737   0.2346   0.1050   0.2346   0.1036   4.3978   1.1721   4.4060   1.1594 -0.8183956E-02 1.648618 
1 1 1   33   23   12 o   5.4119   0.6840   0.3310   0.0721   0.2882   0.1008   0.3758   0.1031   4.9700   1.0470   5.8539   0.8804 -0.8839369 1.367992 
1 1 1   33   23   13 o   4.4641   0.8173   0.2395   0.0743   0.2882   0.1073   0.1949   0.1028   4.9243   1.1156   4.0039   1.1946 0.9203968 1.634542 
1 1 1   33   23   14 o   4.0809   0.8279   0.2010   0.0735   0.1427   0.1034   0.2605   0.1044   3.4962   1.2109   4.6655   1.1293 -1.169299 1.655766 
1 1 1   33   23   15 o   2.4278   0.7709  -0.0181   0.0783  -0.0325   0.1099  -0.0034   0.1115   2.3484   1.0679   2.5072   1.1121 -0.1587956 1.541841 
1 1 1   33   23   16 o   3.0817   0.8350   0.0922   0.0732   0.0601   0.1025   0.1257   0.1046   2.8157   1.1491   3.3478   1.2119 -0.5320821 1.670098 
1 1 1   33   23   17 o   5.7691   0.5563   0.3581   0.0641   0.3497   0.0883   0.3674   0.0933   5.7046   0.7738   5.8335   0.7993 -0.1289349 1.112520 
1 1 1   33   23   18 o   1.9978   0.6564  -0.0669   0.0647  -0.0183   0.0899  -0.1189   0.0931   2.1974   0.9855   1.7982   0.8672 0.3991499 1.312708 
1 1 1   33   23   19 o   3.1134   0.7443   0.1020   0.0602   0.1643   0.0829   0.0323   0.0877   3.7334   1.0602   2.4934   1.0450 1.239978 1.488587 
1 1 1   33   23   20 o   3.5116   0.7669   0.1447   0.0592   0.1460   0.0814   0.1433   0.0862   3.5294   1.0648   3.4938   1.1039 0.3561115E-01 1.533733 
1 1 1   33   23   21 o   2.0675   0.6535  -0.0164   0.0553  -0.0063   0.0795  -0.0257   0.0769   2.1433   0.9465   1.9916   0.9014 0.1516671 1.307051 
1 1 1   33   23   22 o   7.3741   0.3176   0.5567   0.0468   0.5393   0.0646   0.5759   0.0678   7.2547   0.4455   7.4935   0.4527 -0.2388058 0.6351295 
1 1 1   33   23   23 o   2.3794   0.6700   0.0382   0.0491   0.0672   0.0693   0.0090   0.0696   2.6364   0.9823   2.1224   0.9116 0.5140123 1.340078 
1 1 1   33   23   24 o   2.1606   0.6464   0.0149   0.0486   0.0308   0.0672  -0.0025   0.0703   2.2710   0.9296   2.0501   0.8984 0.2209165 1.292740 
1 1 1   33   23   25 o   2.0682   0.6201   0.0086   0.0453  -0.0150   0.0630   0.0338   0.0653   1.8608   0.8301   2.2755   0.9214 -0.4146999 1.240154 
1 1 1   33   23   26 o   1.8153   0.5741  -0.0305   0.0447  -0.0762   0.0628   0.0168   0.0638   1.5205   0.7281   2.1101   0.8879 -0.5895702 1.148229 
1 1 1   33   23   27 o   2.3819   0.5800   0.0322   0.0419   0.1149   0.0590  -0.0524   0.0597   3.1819   0.8916   1.5819   0.7420 1.600065 1.159973 
1 1 1   33   23   28 o   3.3991   0.6680   0.1328   0.0471   0.1388   0.0664   0.1266   0.0669   3.4782   0.9340   3.3200   0.9554 0.1581104 1.336097 
1 1 1   33   24    0 o   2.3421   0.9582   0.0854   0.1012   0.0854   0.1012   0.0854   0.1012   2.3421   1.3551   2.3421   1.3551 0.000000 0.000000 
1 1 1   33   24    1 o   2.6717   0.7878   0.0396   0.0709   0.0723   0.0999   0.0063   0.1006   2.8885   1.1515   2.4549   1.0753 0.4335558 1.575518 
1 1 1   33   24    2 o   2.9476   0.8352   0.0746   0.0743   0.0836   0.1121   0.0676   0.0992   3.0468   1.2181   2.8483   1.1430 0.1985340 1.670407 
1 1 1   33   24    3 o   2.4218   0.7365  -0.0325   0.0714  -0.1397   0.0978   0.0900   0.1046   1.7921   0.8695   3.0515   1.1890 -1.259379 1.473017 
1 1 1   33   24    4 o   3.7017   0.8437   0.1643   0.0709   0.1658   0.1000   0.1628   0.1006   3.7169   1.1907   3.6866   1.1957 0.3030372E-01 1.687440 
1 1 1   33   24    5 o   3.1984   0.8522   0.0966   0.0779   0.0323   0.1078   0.1668   0.1127   2.6750   1.1411   3.7219   1.2659 -1.046905 1.704316 
1 1 1   33   24    6 o   5.7079   0.6480   0.3685   0.0701   0.4659   0.0993   0.2720   0.0989   6.5967   0.7528   4.8190   1.0550 1.777700 1.296024 
1 1 1   33   24    7 o   2.4503   0.7721  -0.0125   0.0767  -0.0374   0.1036   0.0177   0.1139   2.2578   1.0294   2.6428   1.1509 -0.3849692 1.544147 
1 1 1   33   24    8 o   3.6444   0.8426   0.1591   0.0731   0.1985   0.0982   0.1101   0.1095   4.0549   1.1548   3.2340   1.2273 0.8208725 1.685198 
1 1 1   33   24    9 o   4.0670   0.7727   0.1962   0.0655   0.1483   0.0915   0.2464   0.0937   3.5451   1.1392   4.5889   1.0442 -1.043855 1.545337 
1 1 1   33   24   10 o   3.2883   0.8097   0.1224   0.0657   0.1367   0.0915   0.1072   0.0943   3.4263   1.1403   3.1503   1.1500 0.2759550 1.619464 
1 1 1   33   24   11 o   2.3614   0.7312  -0.0057   0.0678   0.0406   0.0952  -0.0531   0.0964   2.6213   1.0930   2.1014   0.9717 0.5199697 1.462454 
1 1 1   33   24   12 o   3.0326   0.7709   0.0967   0.0606   0.0677   0.0853   0.1263   0.0862   2.7504   1.0733   3.3148   1.1067 -0.5643313 1.541741 
1 1 1   33   24   13 o   1.9872   0.6472  -0.0547   0.0608  -0.0092   0.0857  -0.1009   0.0863   2.2005   0.9758   1.7739   0.8504 0.4265647 1.294361 
1 1 1   33   24   14 o   5.7163   0.4887   0.3472   0.0556   0.3070   0.0785   0.3875   0.0786   5.3644   0.7319   6.0682   0.6479 -0.7038107 0.9774459 
1 1 1   33   24   15 o   6.7290   0.3937   0.4697   0.0529   0.4594   0.0727   0.4814   0.0772   6.6553   0.5459   6.8027   0.5674 -0.1474133 0.7873371 
1 1 1   33   24   16 o   2.5358   0.7161   0.0495   0.0549   0.0431   0.0770   0.0561   0.0782   2.4745   1.0012   2.5971   1.0240 -0.1225765 1.432124 
1 1 1   33   24   17 o   2.5119   0.6954   0.0520   0.0511   0.0639   0.0712   0.0394   0.0734   2.6163   0.9909   2.4075   0.9759 0.2088292 1.390779 
1 1 1   33   24   18 o   2.9792   0.7190   0.0974   0.0518   0.1128   0.0717   0.0806   0.0751   3.1502   1.0078   2.8083   1.0258 0.3419776 1.438022 
1 1 1   33   24   19 o   3.4295   0.6568   0.1319   0.0495   0.0681   0.0688   0.2004   0.0713   2.6419   0.9797   4.2171   0.8750 -1.575239 1.313552 
1 1 1   33   24   20 o   2.7501   0.7053   0.0771   0.0502   0.0680   0.0719   0.0859   0.0702   2.6621   0.9988   2.8380   0.9961 -0.1759608 1.410603 
1 1 1   33   24   21 o   2.2195   0.6402   0.0142   0.0492   0.0687   0.0673  -0.0481   0.0720   2.6387   0.9705   1.8003   0.8352 0.8384066 1.280364 
1 1 1   33   24   22 o   2.2758   0.6439   0.0325   0.0457   0.0602   0.0640   0.0037   0.0653   2.5248   0.9432   2.0268   0.8769 0.4980106 1.287876 
1 1 1   33   24   23 o   3.4025   0.6243   0.1298   0.0435   0.0972   0.0593   0.1677   0.0640   2.9453   0.9133   3.8596   0.8516 -0.9143219 1.248696 
1 1 1   33   24   24 o   2.3821   0.7047   0.0245   0.0569  -0.0013   0.0790   0.0522   0.0819   2.1692   0.9515   2.5949   1.0398 -0.4257660 1.409491 
1 1 1   33   25    0 o   5.8028   0.5172   0.3632   0.0827   0.3632   0.0827   0.3632   0.0827   5.8028   0.7314   5.8028   0.7314 0.000000 0.000000 
1 1 1   33   25    1 o   3.3079   0.7690   0.1184   0.0616   0.0650   0.0837   0.1815   0.0910   2.7164   1.0626   3.8995   1.1118 -1.183049 1.537905 
1 1 1   33   25    2 o   2.8624   0.7770   0.0730   0.0634   0.1110   0.0935   0.0407   0.0863   3.1823   1.1468   2.5425   1.0488 0.6398098 1.554048 
1 1 1   33   25    3 o   3.3495   0.7826   0.1290   0.0607   0.1377   0.0907   0.1219   0.0817   3.4365   1.1354   3.2624   1.0775 0.1741233 1.565292 
1 1 1   33   25    4 o   3.1330   0.7680   0.1090   0.0591   0.1245   0.0820   0.0924   0.0852   3.2910   1.0797   2.9750   1.0924 0.3160093 1.535948 
1 1 1   33   25    5 o   2.5500   0.7382   0.0419   0.0604   0.0624   0.0850   0.0211   0.0859   2.7040   1.0673   2.3959   1.0202 0.3080964 1.476465 
1 1 1   33   25    6 o   3.0578   0.6949   0.0634   0.0599  -0.0493   0.0796   0.2100   0.0908   1.9038   0.8814   4.2119   1.0747 -2.308109 1.389872 
1 1 1   33   25    7 o   2.0423   0.6518  -0.0267   0.0568  -0.0465   0.0790  -0.0055   0.0818   1.9084   0.8812   2.1761   0.9605 -0.2677590 1.303510 
1 1 1   33   25    8 o   3.3272   0.7597   0.1275   0.0576   0.1168   0.0798   0.1391   0.0832   3.2048   1.0651   3.4496   1.0835 -0.2448142 1.519325 
1 1 1   33   25    9 o   2.0097   0.6471  -0.0344   0.0577  -0.0158   0.0811  -0.0534   0.0820   2.1041   0.9400   1.9154   0.8896 0.1886785 1.294222 
1 1 1   33   25   10 f   4.1559   0.6657   0.1984   0.0542   0.2270   0.0768   0.1698   0.0766   4.4900   0.8867   3.8218   0.9933 0.6681850 1.331491 
1 1 1   33   25   11 o   3.0452   0.7335   0.1027   0.0536   0.0963   0.0746   0.1095   0.0770   2.9701   1.0287   3.1204   1.0460 -0.1503177 1.467050 
1 1 1   33   25   12 o   1.8470   0.6081  -0.0561   0.0550  -0.0649   0.0758  -0.0463   0.0798   1.7731   0.8326   1.9209   0.8866 -0.1477737 1.216253 
1 1 1   33   25   13 o   3.1416   0.7182   0.1120   0.0516   0.1210   0.0719   0.1025   0.0741   3.2464   1.0048   3.0368   1.0264 0.2096453 1.436338 
1 1 1   33   25   14 o   1.8998   0.6115  -0.0320   0.0514  -0.0175   0.0722  -0.0467   0.0730   1.9768   0.8851   1.8228   0.8439 0.1539533 1.222939 
1 1 1   33   25   15 o   3.5061   0.6579   0.1391   0.0494   0.2008   0.0713   0.0822   0.0685   4.2221   0.8740   2.7902   0.9835 1.431859 1.315769 
1 1 1   33   25   16 o   2.8126   0.6776   0.0839   0.0467   0.1100   0.0658   0.0573   0.0664   3.1123   0.9613   2.5130   0.9551 0.5992868 1.355150 
1 1 1   33   25   17 o   2.7155   0.6785   0.0769   0.0461   0.0777   0.0639   0.0760   0.0666   2.7176   0.9508   2.7135   0.9683 0.4093885E-02 1.357075 
1 1 1   33   25   18 o   2.3677   0.6526   0.0422   0.0464   0.0704   0.0627   0.0082   0.0689   2.6281   0.9395   2.1073   0.9060 0.5207624 1.305230 
1 1 1   33   25   19 o   2.8518   0.7142   0.0783   0.0575  -0.0069   0.0899   0.1374   0.0749   2.2633   1.0020   3.4404   1.0179 -1.177121 1.428327 
1 1 1   33   26    0 o   2.7354   0.8488   0.1147   0.0681   0.1147   0.0681   0.1147   0.0681   2.7354   1.2004   2.7354   1.2004 0.000000 0.000000 
1 1 1   33   26    1 o   2.1106   0.6412   0.0059   0.0493  -0.0148   0.0701   0.0262   0.0695   1.9639   0.8756   2.2574   0.9370 -0.2934642 1.282460 
1 1 1   33   26    2 o   2.2996   0.6686   0.0307   0.0494   0.0327   0.0699   0.0287   0.0699   2.3158   0.9478   2.2833   0.9433 0.3246236E-01 1.337229 
1 1 1   33   26    3 f   2.5651   0.6841   0.0575   0.0492   0.0882   0.0702   0.0277   0.0690   2.8652   0.9975   2.2649   0.9366 0.6002777 1.368283 
1 1 1   33   26    4 o   1.9918   0.6372  -0.0255   0.0542  -0.0225   0.0788  -0.0282   0.0748   2.0354   0.9173   1.9483   0.8846 0.8709931E-01 1.274338 
1 1 1   33   26    5 o   2.2335   0.6738   0.0055   0.0552  -0.0366   0.0782   0.0473   0.0778   1.9491   0.8905   2.5179   1.0115 -0.5688276 1.347651 
1 1 1   33   26    6 o   2.1302   0.6437  -0.0008   0.0508  -0.0453   0.0708   0.0462   0.0728   1.7979   0.8319   2.4625   0.9826 -0.6646681 1.287473 
1 1 1   33   26    7 o   2.3292   0.6762   0.0274   0.0507   0.0037   0.0675   0.0580   0.0768   2.0565   0.8907   2.6018   1.0177 -0.5453267 1.352465 
1 1 1   33   26    8 f   2.1802   0.6389   0.0081   0.0503   0.0624   0.0667  -0.0635   0.0766   2.5688   0.9625   1.7916   0.8405 0.7771699 1.277823 
1 1 1   33   26    9 o   2.5057   0.6649   0.0558   0.0464   0.0823   0.0646   0.0273   0.0668   2.7752   0.9574   2.2362   0.9229 0.5389619 1.329761 
1 1 1   33   26   10 o   3.9429   0.5484   0.1711   0.0422   0.2347   0.0611   0.1134   0.0582   4.7232   0.6471   3.1625   0.8855 1.560632 1.096759 
1 1 1   33   26   11 o   2.6527   0.6510   0.0721   0.0428   0.0946   0.0616   0.0511   0.0596   2.9147   0.9350   2.3906   0.9061 0.5240626 1.302002 
1 1 1   33   26   12 o   2.3654   0.7338  -0.0000   0.0667  -0.0197   0.0910   0.0228   0.0981   2.2023   0.9895   2.5285   1.0839 -0.3262482 1.467626 
1 1 1   34    1    0 o   11.025   3.6488   1.8059   1.2632   1.8059   1.2632   1.8059   1.2632   11.025   5.1602   11.025   5.1602 0.000000 0.000000 
1 1 1   34    1    1 o   42.484   1.1255   18.107   0.9558   17.817   1.3678   18.383   1.3362   42.149   1.6225   42.819   1.5602 -0.6695137 2.250989 
1 1 1   34    1    2 o   90.819   0.8425   82.480   1.5253   84.162   2.2602   81.073   2.0670   91.663   1.2329   89.975   1.1486 1.688171 1.685027 
1 1 1   34    1    3 o   14.705   2.7554   2.2485   0.8283   2.7299   1.2189   1.8354   1.1290   16.074   3.8387   13.336   3.9538 2.737532 5.510780 
1 1 1   34    1    4 o   23.080   1.8408   5.3937   0.8428   5.6075   1.1357   5.1317   1.2572   23.604   2.4058   22.556   2.7868 1.048286 3.681637 
1 1 1   34    1    5 o   62.617   0.8628   39.275   1.0805   39.273   1.5236   39.276   1.5326   62.616   1.2167   62.618   1.2238 -0.2002716E-02 1.725657 
1 1 1   34    1    6 o   11.465   2.8204   1.2009   0.7947   1.1012   1.1238   1.3005   1.1240   11.188   3.9804   11.741   3.9969 -0.5533190 5.640779 
1 1 1   34    1    7 o   67.164   0.7735   45.183   1.0388   46.197   1.4663   44.161   1.4718   67.922   1.0794   66.406   1.1082 1.516167 1.546986 
1 1 1   34    1    8 o   87.024   0.7491   75.790   1.3031   74.591   1.8084   77.085   1.8793   86.310   1.0476   87.739   1.0710 -1.428459 1.498161 
1 1 1   34    1    9 o   54.075   0.8209   29.296   0.8872   30.648   1.2582   27.960   1.2512   55.317   1.1372   52.832   1.1841 2.484852 1.641796 
1 1 1   34    1   10 o   71.022   0.7274   50.505   1.0331   49.419   1.4561   51.606   1.4660   70.252   1.0364   71.791   1.0210 -1.539345 1.454798 
1 1 1   34    1   11 o   23.899   1.4294   5.7430   0.6830   5.8302   0.9576   5.6527   0.9743   24.085   1.9880   23.712   2.0545 0.3735008 2.858848 
1 1 1   34    1   12 o   35.430   1.0098   12.590   0.7152   12.134   1.0110   13.048   1.0119   34.785   1.4532   36.075   1.4025 -1.289616 2.019559 
1 1 1   34    1   13 o   40.863   0.9259   16.688   0.7555   17.639   1.1073   15.860   1.0333   41.948   1.3198   39.778   1.2989 2.169716 1.851750 
1 1 1   34    1   14 o   70.789   0.6886   50.181   0.9749   50.172   1.3787   50.190   1.3787   70.783   0.9739   70.795   0.9737 -0.1226044E-01 1.377144 
1 1 1   34    1   15 o   64.235   0.6969   41.317   0.8952   41.895   1.2759   40.758   1.2562   64.677   0.9864   63.794   0.9846 0.8835411 1.393702 
1 1 1   34    1   16 o   32.759   1.0206   10.753   0.6681   10.178   0.9267   11.375   0.9641   31.848   1.4549   33.671   1.4316 -1.822947 2.041132 
1 1 1   34    1   17 o   62.992   0.6710   39.739   0.8453   39.484   1.1920   39.998   1.1990   62.788   0.9492   63.196   0.9487 -0.4074669 1.342009 
1 1 1   34    1   18 o   55.392   0.6983   30.735   0.7736   30.438   1.0917   31.034   1.0963   55.123   0.9902   55.661   0.9848 -0.5373955 1.396573 
1 1 1   34    1   19 o   41.519   0.7857   17.294   0.6513   16.047   0.9187   18.553   0.9234   40.010   1.1481   43.028   1.0730 -3.017609 1.571425 
1 1 1   34    1   20 o   29.800   0.9744   8.9206   0.5802   8.7119   0.8320   9.1184   0.8096   29.458   1.4122   30.143   1.3430 -0.6850758 1.948808 
1 1 1   34    1   21 o   24.481   1.1177   6.0208   0.5464   6.1114   0.7972   5.9405   0.7505   24.651   1.6169   24.310   1.5436 0.3409462 2.235444 
1 1 1   34    1   22 o   42.251   0.7270   17.894   0.6142   18.000   0.8793   17.794   0.8583   42.371   1.0376   42.130   1.0187 0.2411118 1.454041 
1 1 1   34    1   23 o   38.478   0.7538   14.853   0.5797   14.147   0.8167   15.570   0.8230   37.554   1.0874   39.403   1.0443 -1.848862 1.507635 
1 1 1   34    1   24 o   34.033   0.7950   11.624   0.5411   11.641   0.7692   11.607   0.7613   34.058   1.1292   34.008   1.1194 0.4977036E-01 1.589978 
1 1 1   34    1   25 o   17.575   1.3413   3.1313   0.4700   2.9352   0.6764   3.3143   0.6535   17.032   1.9858   18.117   1.8036 -1.084888 2.682588 
1 1 1   34    1   26 o   36.718   0.7141   13.549   0.5231   13.149   0.7605   13.909   0.7206   36.198   1.0505   37.239   0.9675 -1.041313 1.428181 
1 1 1   34    1   27 o   10.080   2.0031   1.0774   0.4234   0.9186   0.6110   1.2241   0.5872   9.4416   2.9312   10.719   2.7308 -1.277707 4.006172 
1 1 1   34    1   28 o   10.358   1.9490   1.1408   0.4116   1.2656   0.5962   1.0272   0.5688   10.875   2.7404   9.8402   2.7722 1.034736 3.898056 
1 1 1   34    1   29 o   26.511   0.8004   7.0595   0.4240   7.3374   0.6156   6.8086   0.5849   27.006   1.1397   26.017   1.1240 0.9892406 1.600765 
1 1 1   34    1   30 o   35.379   0.6301   12.552   0.4454   12.911   0.6465   12.228   0.6146   35.858   0.9014   34.899   0.8806 0.9590073 1.260136 
1 1 1   34    1   31 o   33.619   0.6140   11.344   0.4127   11.565   0.5935   11.137   0.5742   33.935   0.8745   33.303   0.8621 0.6317749 1.227955 
1 1 1   34    1   32 o   37.057   0.5462   13.791   0.4040   13.688   0.5893   13.882   0.5548   36.922   0.7980   37.193   0.7459 -0.2709160 1.092344 
1 1 1   34    1   33 o   7.6436   1.6440   0.5034   0.3164   1.0678   0.4644   0.0146   0.4322   9.9420   2.3666   5.3451   2.2827 4.596873 3.288081 
1 1 1   34    1   34 o   11.851   1.2734   1.4409   0.3015   1.4487   0.4368   1.4339   0.4167   11.875   1.8392   11.827   1.7617 0.4777908E-01 2.546805 
1 1 1   34    1   35 o   14.156   1.1790   2.0508   0.3320   1.7787   0.4597   2.3477   0.4801   13.159   1.7466   15.154   1.5842 -1.994834 2.358034 
1 1 1   34    1   36 o   17.797   0.9419   3.2220   0.3341   3.2535   0.4944   3.1954   0.4533   17.865   1.3837   17.729   1.2783 0.1354675 1.883748 
1 1 1   34    1   37 o   9.5969   1.5712   1.0252   0.2928   1.1019   0.3798   0.9130   0.4595   10.121   1.9460   9.0730   2.4675 1.047772 3.142501 
1 1 1   34    1   38 f   42.260   0.4729   17.956   0.3990   17.787   0.5467   18.148   0.5835   42.055   0.6500   42.465   0.6871 -0.4106522 0.9458283 
1 1 1   34    1   39 o   20.770   0.7033   4.3227   0.2840   4.1515   0.3586   4.6109   0.4653   20.257   0.8851   21.284   1.0931 -1.026758 1.406555 
1 1 1   34    1   40 o   5.4351   1.5176   0.2103   0.2428   0.1958   0.3340   0.2266   0.3538   5.3246   2.1110   5.5457   2.1810 -0.2211185 3.035285 
1 1 1   34    1   41 o   16.785   0.7102   2.8752   0.2381   2.9529   0.3318   2.7927   0.3419   17.028   0.9742   16.541   1.0335 0.4871235 1.420310 
1 1 1   34    1   42 o   11.969   0.9121   1.4879   0.2178   1.3695   0.3082   1.6059   0.3077   11.475   1.3430   12.463   1.2345 -0.9882107 1.824162 
1 1 1   34    1   43 o   7.6459   1.2400   0.6583   0.1854   0.6913   0.2519   0.6193   0.2737   7.8999   1.6485   7.3919   1.8529 0.5079927 2.480095 
1 1 1   34    1   44 o   16.053   0.5621   2.6254   0.1791   2.5997   0.2384   2.6587   0.2713   15.982   0.7457   16.123   0.8412 -0.1416693 1.124188 
1 1 1   34    1   45 o   7.4115   1.2183   0.5799   0.1734   0.4265   0.2148   0.8667   0.2938   6.1071   1.6982   8.7159   1.7473 -2.608746 2.436595 
1 1 1   34    1   46 o   8.4214   0.9796   0.8150   0.1526   0.9761   0.2013   0.5975   0.2339   9.6527   1.0427   7.1900   1.6588 2.462698 1.959288 
1 1 1   34    1   47 o   8.0451   0.8586   0.7137   0.1320   0.8122   0.1801   0.5993   0.1940   8.7820   1.0253   7.3082   1.3776 1.473840 1.717275 
1 1 1   34    1   48 o   3.3085   1.0006   0.0025   0.1209  -0.0871   0.1624   0.1139   0.1811   2.7740   1.2741   3.8431   1.5433 -1.069180 2.001295 
1 1 1   34    1   49 o   10.459   0.5270   1.1286   0.1097   1.0857   0.1473   1.1822   0.1645   10.249   0.7185   10.669   0.7710 -0.4196854 1.053933 
1 1 1   34    1   50 o   10.315   0.4876   1.1008   0.1001   1.0870   0.1345   1.1179   0.1498   10.260   0.6553   10.369   0.7222 -0.1096544 0.9751918 
1 1 1   34    1   51 o   6.6978   0.6590   0.4865   0.0877   0.5005   0.1188   0.4698   0.1300   6.8370   0.8690   6.5587   0.9910 0.2783065 1.318047 
1 1 1   34    1   52 o   7.3213   0.5448   0.5661   0.0792   0.4884   0.1063   0.6632   0.1189   6.7525   0.7872   7.8901   0.7533 -1.137599 1.089598 
1 1 1   34    1   53 o   3.8329   0.8614   0.1699   0.0787   0.0922   0.1080   0.2581   0.1150   3.0863   1.2070   4.5795   1.2293 -1.493196 1.722747 
1 1 1   34    1   54 o   3.6519   0.8345   0.1554   0.0728   0.2170   0.1033   0.0948   0.1025   4.2260   1.1783   3.0779   1.1820 1.148087 1.668995 
1 1 1   34    1   55 o   2.6155   0.7693   0.0361   0.0675   0.0013   0.0941   0.0729   0.0967   2.3585   1.0365   2.8724   1.1370 -0.5139050 1.538568 
1 1 1   34    1   56 o   2.6782   0.7659   0.0536   0.0634   0.0426   0.0861   0.0665   0.0936   2.5551   1.0498   2.8012   1.1155 -0.2460332 1.531804 
1 1 1   34    1   57 o   3.6436   0.7668   0.1417   0.0601   0.0928   0.0753   0.2276   0.0998   2.9340   1.0318   4.3532   1.1347 -1.419212 1.533671 
1 1 1   34    1   58 o   3.4755   0.6864   0.1407   0.0556   0.0516   0.0826   0.2144   0.0751   2.5955   1.0425   4.3555   0.8933 -1.760012 1.372863 
1 1 1   34    1   59 f   3.7186   0.6508   0.1624   0.0489   0.1214   0.0738   0.1945   0.0652   3.2509   1.0205   4.1863   0.8080 -0.9354224 1.301633 
1 1 1   34    1   60 f   2.6339   0.6988   0.0657   0.0501   0.0553   0.0704   0.0764   0.0712   2.5239   0.9770   2.7438   0.9995 -0.2199876 1.397666 
1 1 1   34    1   61 o   2.6288   0.6525   0.0702   0.0430   0.0904   0.0617   0.0511   0.0601   2.8626   0.9361   2.3949   0.9092 0.4677286 1.304975 
1 1 1   34    1   62 o   3.6219   0.5192   0.1443   0.0363   0.1632   0.0519   0.1261   0.0509   3.8754   0.6943   3.3684   0.7720 0.5070124 1.038318 
1 1 1   34    2    0 o   38.094   1.1882   14.621   1.2749   14.621   1.2749   14.621   1.2749   38.094   1.6804   38.094   1.6804 0.000000 0.000000 
1 1 1   34    2    1 o  108.363   0.8769  117.624   1.8938  117.919   2.7984  117.375   2.5724  108.480   1.2898  108.246   1.1882 0.2336884 1.753706 
1 1 1   34    2    2 o   55.871   0.9844   31.313   1.0905   31.116   1.6514   31.465   1.4522   55.707   1.4822   56.036   1.2958 -0.3289719 1.968741 
1 1 1   34    2    3 o   54.732   0.9107   30.006   0.9939   30.170   1.4649   29.866   1.3530   54.866   1.3349   54.598   1.2390 0.2688408 1.821337 
1 1 1   34    2    4 o   60.145   0.8679   36.204   1.0431   37.105   1.5147   35.391   1.4385   60.855   1.2446   59.436   1.2101 1.418709 1.735898 
1 1 1   34    2    5 o   73.097   0.8325   53.577   1.2024   53.855   1.5848   53.198   1.8459   73.332   1.0805   72.863   1.2667 0.4689636 1.664964 
1 1 1   34    2    6 o   75.370   0.7602   56.864   1.1451   56.200   1.5867   57.586   1.6543   74.912   1.0591   75.827   1.0908 -0.9148407 1.520355 
1 1 1   34    2    7 f   68.242   0.7789   46.628   1.0624   46.193   1.4725   47.100   1.5344   67.912   1.0841   68.572   1.1188 -0.6601639 1.557866 
1 1 1   34    2    8 o   18.097   1.9703   3.3861   0.6863   4.0209   0.9708   2.7519   0.9704   19.971   2.4304   16.222   3.1017 3.749191 3.940513 
1 1 1   34    2    9 o   46.985   0.8535   22.117   0.8019   21.866   1.1209   22.379   1.1476   46.714   1.1998   47.257   1.2142 -0.5435524 1.706957 
1 1 1   34    2   10 o   66.530   0.7356   44.316   0.9780   43.924   1.3544   44.744   1.4139   66.224   1.0226   66.836   1.0577 -0.6123352 1.471190 
1 1 1   34    2   11 o   21.023   1.5745   4.4544   0.6616   4.4825   0.9213   4.4243   0.9507   21.095   2.1837   20.951   2.2689 0.1434746 3.149033 
1 1 1   34    2   12 o   79.573   0.7365   63.260   1.1683   65.426   1.7350   61.463   1.5803   80.812   1.0735   78.335   1.0087 2.477486 1.473000 
1 1 1   34    2   13 o   42.629   0.9473   18.219   0.8059   18.338   1.1809   18.114   1.1025   42.756   1.3809   42.502   1.2970 0.2539940 1.894519 
1 1 1   34    2   14 o   68.032   0.6950   46.321   0.9449   45.479   1.3056   47.248   1.3692   67.385   0.9687   68.679   0.9968 -1.294495 1.390003 
1 1 1   34    2   15 o   44.529   0.7856   19.874   0.6991   19.799   1.0075   19.943   0.9709   44.446   1.1334   44.612   1.0882 -0.1657562 1.571177 
1 1 1   34    2   16 o   29.387   1.0340   8.6706   0.6076   8.8214   0.8582   8.5191   0.8604   29.644   1.4475   29.130   1.4768 0.5145302 2.067935 
1 1 1   34    2   17 o   49.640   0.7123   24.691   0.7071   24.586   1.0061   24.794   0.9939   49.535   1.0156   49.746   0.9990 -0.2110367 1.424525 
1 1 1   34    2   18 o   47.329   0.7139   22.450   0.6756   22.352   0.9648   22.545   0.9465   47.226   1.0214   47.433   0.9978 -0.2064133 1.427873 
1 1 1   34    2   19 o   59.663   0.6431   35.663   0.7673   35.802   1.0881   35.526   1.0822   59.778   0.9101   59.548   0.9087 0.2305336 1.286123 
1 1 1   34    2   20 o   32.829   0.8604   10.810   0.5647   11.031   0.8132   10.605   0.7847   33.151   1.2266   32.507   1.2069 0.6441574 1.720804 
1 1 1   34    2   21 o   64.374   0.6071   41.511   0.7814   42.003   1.1199   41.043   1.0909   64.745   0.8649   64.003   0.8522 0.7422943 1.214210 
1 1 1   34    2   22 o   49.045   0.6401   24.111   0.6279   24.267   0.8869   23.954   0.8890   49.205   0.9013   48.885   0.9093 0.3197670 1.280254 
1 1 1   34    2   23 o   40.839   0.6803   16.732   0.5553   16.384   0.7927   17.068   0.7782   40.419   0.9806   41.258   0.9431 -0.8395576 1.360510 
1 1 1   34    2   24 o   10.807   1.9818   1.2216   0.4443   1.6805   0.6455   0.8084   0.6126   12.596   2.6464   9.0172   2.9507 3.578659 3.963562 
1 1 1   34    2   25 o   27.527   0.8494   7.6314   0.4662   7.3711   0.6792   7.8634   0.6411   27.076   1.2542   27.978   1.1458 -0.9021626 1.698734 
1 1 1   34    2   26 o   50.067   0.5782   25.134   0.5788   25.097   0.8281   25.169   0.8094   50.029   0.8276   50.104   0.8077 -0.7532120E-01 1.156403 
1 1 1   34    2   27 o   22.918   0.9328   5.2807   0.4263   5.4567   0.6318   5.1336   0.5776   23.263   1.3579   22.574   1.2794 0.6887817 1.865699 
1 1 1   34    2   28 f   10.791   1.7684   1.2456   0.3743   1.2590   0.5390   1.2331   0.5203   10.842   2.5296   10.739   2.4719 0.1030540 3.536808 
1 1 1   34    2   29 o   33.787   0.6229   11.473   0.4205   11.232   0.6052   11.697   0.5846   33.440   0.9049   34.134   0.8563 -0.6937027 1.245891 
1 1 1   34    2   30 o   34.822   0.5968   12.178   0.4156   12.198   0.5869   12.158   0.5887   34.851   0.8420   34.793   0.8461 0.5768585E-01 1.193649 
1 1 1   34    2   31 o   18.728   0.8822   3.5411   0.3295   3.5916   0.4860   3.4981   0.4482   18.844   1.2896   18.611   1.2042 0.2334633 1.764430 
1 1 1   34    2   32 o   51.702   0.5062   26.867   0.5219   27.263   0.7139   26.411   0.7649   52.121   0.6848   51.283   0.7457 0.8377419 1.012472 
1 1 1   34    2   33 o   29.289   0.6146   8.6096   0.3591   8.3201   0.4880   8.9516   0.5304   28.758   0.8485   29.820   0.8893 -1.062542 1.229188 
1 1 1   34    2   34 f   29.756   0.5751   8.9011   0.3412   8.8117   0.4637   9.0068   0.5039   29.600   0.7833   29.912   0.8424 -0.3125629 1.150298 
1 1 1   34    2   35 o   13.022   1.1561   1.7510   0.2998   1.8773   0.4168   1.6157   0.4316   13.531   1.5404   12.513   1.7245 1.017565 2.312297 
1 1 1   34    2   36 o   30.219   0.6036   9.2018   0.3632   9.3563   0.5416   9.0755   0.4896   30.438   0.8897   30.001   0.8160 0.4369087 1.207186 
1 1 1   34    2   37 o   16.313   0.9206   2.7235   0.3000   2.5660   0.4210   2.8861   0.4278   15.825   1.3300   16.800   1.2731 -0.9749355 1.841120 
1 1 1   34    2   38 o   26.389   0.6305   7.0670   0.3319   7.4258   0.4612   6.6817   0.4779   27.100   0.8510   25.678   0.9306 1.421387 1.261049 
1 1 1   34    2   39 o   28.715   0.5421   8.3407   0.3098   8.4348   0.4194   8.2277   0.4597   28.909   0.7254   28.521   0.8058 0.3876648 1.084225 
1 1 1   34    2   40 o   7.1926   1.5204   0.5735   0.2354   0.5173   0.3209   0.6389   0.3463   6.8491   2.1240   7.5362   2.1759 -0.6870828 3.040707 
1 1 1   34    2   41 o   11.299   0.8623   1.3133   0.1943   1.1915   0.2648   1.4552   0.2860   10.730   1.2340   11.868   1.2049 -1.137438 1.724656 
1 1 1   34    2   42 o   9.8292   0.9870   1.0189   0.1939   1.0159   0.2696   1.0222   0.2791   9.8226   1.3723   9.8358   1.4189 -0.1317883E-01 1.973931 
1 1 1   34    2   43 o   11.490   0.8171   1.3770   0.1877   1.3958   0.2694   1.3594   0.2617   11.562   1.1651   11.418   1.1458 0.1436949 1.634103 
1 1 1   34    2   44 o   8.9134   0.8897   0.8318   0.1571   0.7731   0.2060   0.9135   0.2429   8.5630   1.2031   9.2638   1.3111 -0.7008228 1.779430 
1 1 1   34    2   45 o   5.4107   1.1700   0.2605   0.1535   0.0524   0.1950   0.5989   0.2487   3.6800   1.5508   7.1415   1.7523 -3.461573 2.339930 
1 1 1   34    2   46 o   3.8848   1.1353   0.0907   0.1436   0.1139   0.1917   0.0611   0.2167   3.9367   1.5851   3.8329   1.6258 0.1037502 2.270640 
1 1 1   34    2   47 o   4.4003   1.0937   0.1990   0.1234   0.1097   0.1707   0.2967   0.1786   3.7597   1.5033   5.0408   1.5889 -1.281055 2.187368 
1 1 1   34    2   48 o   10.041   0.5752   1.0538   0.1151   1.0875   0.1581   1.0159   0.1679   10.232   0.7728   9.8494   0.8522 0.3824320 1.150409 
1 1 1   34    2   49 o   3.5109   0.9842   0.0989   0.1048   0.1483   0.1465   0.0470   0.1501   3.8140   1.4265   3.2077   1.3564 0.6062653 1.968406 
1 1 1   34    2   50 f   3.2704   0.9294   0.0756   0.0972   0.1472   0.1349  -0.0017   0.1401   3.7027   1.3719   2.8381   1.2543 0.8645244 1.858898 
1 1 1   34    2   51 o   3.7822   0.9079   0.1693   0.0843   0.2125   0.1152   0.1195   0.1237   4.1739   1.2683   3.3904   1.2995 0.7834613 1.815839 
1 1 1   34    2   52 o   6.5653   0.5980   0.4696   0.0784   0.4720   0.1088   0.4670   0.1132   6.5956   0.8251   6.5350   0.8658 0.6063747E-01 1.195965 
1 1 1   34    2   53 o   4.9157   0.7567   0.2789   0.0746   0.1912   0.1017   0.3812   0.1098   3.9696   1.1888   5.8618   0.9366 -1.892135 1.513403 
1 1 1   34    2   54 o   4.9945   0.6653   0.2815   0.0650   0.3016   0.0906   0.2601   0.0932   5.2540   0.8619   4.7351   1.0137 0.5188303 1.330622 
1 1 1   34    2   55 o   4.4183   0.6894   0.2245   0.0594   0.1991   0.0825   0.2518   0.0856   4.1348   1.0054   4.7018   0.9436 -0.5669789 1.378794 
1 1 1   34    2   56 o   2.6037   0.7166   0.0583   0.0541   0.0737   0.0732   0.0396   0.0804   2.7280   1.0107   2.4794   1.0161 0.2485540 1.433190 
1 1 1   34    2   57 o   2.1622   0.6688   0.0007   0.0541  -0.0012   0.0705   0.0034   0.0845   2.0606   0.9012   2.2638   0.9884 -0.2031732 1.337585 
1 1 1   34    2   58 o   2.4845   0.6998   0.0434   0.0534   0.0142   0.0749   0.0735   0.0760   2.2256   0.9504   2.7434   1.0273 -0.5177848 1.399527 
1 1 1   34    2   59 o   3.2989   0.6436   0.1257   0.0446   0.0982   0.0664   0.1482   0.0602   2.9696   0.9718   3.6282   0.8441 -0.6586568 1.287217 
1 1 1   34    2   60 o   3.5082   0.5996   0.1385   0.0418   0.1159   0.0581   0.1629   0.0603   3.1967   0.8813   3.8197   0.8132 -0.6230457 1.199179 
1 1 1   34    2   61 o   2.5266   0.6337   0.0646   0.0403   0.0587   0.0566   0.0707   0.0573   2.4524   0.8913   2.6009   0.9012 -0.1485198 1.267498 
1 1 1   34    3    0 o   85.780   0.8685   73.709   2.1063   73.709   2.1063   73.709   2.1063   85.780   1.2283   85.780   1.2283 0.000000 0.000000 
1 1 1   34    3    1 o   74.030   0.8111   54.909   1.2009   55.211   1.7057   54.612   1.6911   74.231   1.1489   73.828   1.1453 0.4031754 1.622231 
1 1 1   34    3    2 f   42.662   1.0915   17.977   0.9180   19.925   1.4512   16.677   1.1854   44.550   1.6287   40.773   1.4536 3.776173 2.183051 
1 1 1   34    3    3 o  121.791   0.8821  148.598   2.1348  149.390   3.2105  147.969   2.8582  122.066   1.3151  121.516   1.1760 0.5500641 1.764229 
1 1 1   34    3    4 o  110.857   0.7761  123.118   1.7206  123.841   2.4391  122.401   2.4276  111.182   1.0969  110.533   1.0981 0.6487350 1.552123 
1 1 1   34    3    5 f   43.245   0.9484   18.741   0.8199   18.356   1.1390   19.155   1.1812   42.785   1.3311   43.704   1.3514 -0.9190063 1.896843 
1 1 1   34    3    6 o   50.750   0.7805   25.805   0.7922   26.235   1.1222   25.378   1.1184   51.172   1.0965   50.328   1.1111 0.8442726 1.561092 
1 1 1   34    3    7 o   79.902   0.7335   63.922   1.1706   63.340   1.6122   64.570   1.7026   79.521   1.0137   80.283   1.0604 -0.7620621 1.466946 
1 1 1   34    3    8 o   34.856   1.0379   12.181   0.7229   11.931   0.9976   12.457   1.0489   34.482   1.4466   35.231   1.4886 -0.7486725 2.075706 
1 1 1   34    3    9 o   62.413   0.7346   38.979   0.9158   39.887   1.3345   38.171   1.2591   63.097   1.0575   61.729   1.0199 1.368198 1.469167 
1 1 1   34    3   10 f   29.046   1.1408   8.4746   0.6623   8.4558   0.9516   8.4923   0.9225   29.012   1.6400   29.079   1.5862 -0.6693268E-01 2.281530 
1 1 1   34    3   11 o   57.902   0.7453   33.617   0.8617   33.077   1.2486   34.109   1.1908   57.453   1.0867   58.350   1.0204 -0.8971024 1.490630 
1 1 1   34    3   12 o   31.556   1.1019   10.023   0.6881   9.8432   1.0471   10.160   0.9129   31.295   1.6728   31.816   1.4347 -0.5202026 2.203796 
1 1 1   34    3   13 o   59.433   0.7080   35.387   0.8415   34.973   1.1864   35.806   1.1938   59.083   1.0040   59.783   0.9985 -0.6999626 1.415988 
1 1 1   34    3   14 o   39.295   0.8500   15.489   0.6678   15.708   0.9364   15.263   0.9525   39.579   1.1830   39.011   1.2209 0.5680656 1.699982 
1 1 1   34    3   15 o   24.365   1.2352   5.9954   0.5996   6.2996   0.8269   5.6580   0.8708   25.028   1.6520   23.703   1.8370 1.324680 2.470498 
1 1 1   34    3   16 o   15.056   1.9231   2.3849   0.5526   1.5112   0.7654   3.3361   0.7987   11.945   3.1561   18.167   2.1981 -6.221327 3.846128 
1 1 1   34    3   17 o   25.626   1.1098   6.6063   0.5687   6.7750   0.8065   6.4394   0.8020   25.953   1.5538   25.299   1.5851 0.6539211 2.219613 
1 1 1   34    3   18 o   56.686   0.6566   32.205   0.7443   32.158   1.0576   32.251   1.0476   56.644   0.9336   56.727   0.9234 -0.8337784E-01 1.313102 
1 1 1   34    3   19 o   57.863   0.6451   33.550   0.7459   33.361   1.0334   33.755   1.0778   57.695   0.8956   58.030   0.9287 -0.3345871 1.290156 
1 1 1   34    3   20 o   29.076   0.9167   8.4961   0.5330   8.3286   0.7534   8.6640   0.7543   28.788   1.3085   29.364   1.2843 -0.5765362 1.833476 
1 1 1   34    3   21 o   60.027   0.5938   36.121   0.7126   35.634   1.0182   36.589   0.9977   59.628   0.8538   60.426   0.8255 -0.7982635 1.187658 
1 1 1   34    3   22 o   18.439   1.2542   3.4424   0.4606   3.8128   0.6529   3.0754   0.6499   19.439   1.6795   17.440   1.8632 1.998398 2.508414 
1 1 1   34    3   23 o   46.231   0.6086   21.385   0.5622   22.500   0.8172   20.384   0.7746   47.373   0.8625   45.090   0.8589 2.282997 1.217209 
1 1 1   34    3   24 o   46.155   0.5935   21.354   0.5475   21.608   0.7897   21.118   0.7598   46.418   0.8506   45.892   0.8278 0.5256157 1.186937 
1 1 1   34    3   25 o   21.878   0.9441   4.8197   0.4126   4.9234   0.6014   4.7276   0.5670   22.097   1.3609   21.660   1.3089 0.4370098 1.888218 
1 1 1   34    3   26 o   21.472   0.9119   4.6380   0.3912   4.8818   0.5693   4.4200   0.5384   22.005   1.2937   20.939   1.2856 1.065598 1.823804 
1 1 1   34    3   27 o   21.335   0.9729   4.5794   0.4129   4.4337   0.5523   4.7641   0.6218   20.961   1.3174   21.710   1.4320 -0.7491150 1.945811 
1 1 1   34    3   28 o   15.174   1.2783   2.3455   0.3762   1.6481   0.5120   3.1640   0.5546   12.687   2.0176   17.660   1.5701 -4.973052 2.556530 
1 1 1   34    3   29 o   40.127   0.5613   16.181   0.4496   16.378   0.6194   15.961   0.6537   40.392   0.7667   39.862   0.8200 0.5292931 1.122602 
1 1 1   34    3   30 o   14.558   1.1921   2.1504   0.3441   1.7891   0.4686   2.5734   0.5070   13.223   1.7720   15.893   1.5951 -2.670116 2.384145 
1 1 1   34    3   31 f   17.748   0.9919   3.2010   0.3475   3.2067   0.4565   3.1932   0.5357   17.789   1.2832   17.706   1.5129 0.8278275E-01 1.983775 
1 1 1   34    3   32 o   29.279   0.5964   8.6768   0.3469   9.2003   0.4737   8.0712   0.5095   30.250   0.7830   28.308   0.8999 1.941463 1.192809 
1 1 1   34    3   33 o   26.033   0.6655   6.7979   0.3434   6.5603   0.4530   7.1190   0.5266   25.513   0.8877   26.552   0.9917 -1.038445 1.330966 
1 1 1   34    3   34 o   5.7261   1.6304   0.1916   0.2857   0.2319   0.3810   0.1399   0.4317   5.7693   2.2651   5.6828   2.3456 0.8656168E-01 3.260757 
1 1 1   34    3   35 o   17.886   0.8640   3.2810   0.3069   3.0618   0.4522   3.4681   0.4178   17.305   1.3065   18.468   1.1311 -1.163324 1.728100 
1 1 1   34    3   36 f   7.4782   1.5921   0.5953   0.2724   0.3279   0.3865   0.8593   0.3840   6.1516   2.3139   8.8048   2.1876 -2.653217 3.184291 
1 1 1   34    3   37 o   7.4266   1.7033   0.5992   0.2886   0.6092   0.4193   0.5902   0.3977   7.4854   2.4411   7.3678   2.3762 0.1175704 3.406629 
1 1 1   34    3   38 o   27.136   0.5980   7.4609   0.3245   7.5279   0.4573   7.3929   0.4605   27.262   0.8387   27.010   0.8525 0.2511330 1.195923 
1 1 1   34    3   39 o   16.349   0.7424   2.7388   0.2419   2.8141   0.3319   2.6533   0.3534   16.607   0.9992   16.092   1.0982 0.5150795 1.484784 
1 1 1   34    3   40 o   8.6391   1.1898   0.7778   0.1995   0.5739   0.2578   1.0822   0.3149   7.1664   1.7995   10.112   1.5572 -2.945418 2.379676 
1 1 1   34    3   41 o   7.6215   1.3084   0.6681   0.2005   0.8220   0.2795   0.5049   0.2879   8.5983   1.6854   6.6447   2.0019 1.953606 2.616882 
1 1 1   34    3   42 o   8.6016   1.1495   0.8237   0.1916   0.7538   0.2858   0.8807   0.2582   8.1196   1.8070   9.0837   1.4212 -0.9640684 2.298909 
1 1 1   34    3   43 o   5.5452   1.2744   0.3454   0.1623   0.3071   0.2269   0.3857   0.2323   5.2891   1.7957   5.8013   1.8089 -0.5121722 2.548855 
1 1 1   34    3   44 o   4.0848   1.1706   0.1150   0.1491   0.1401   0.2080   0.0885   0.2137   4.1979   1.6656   3.9716   1.6454 0.2263741 2.341230 
1 1 1   34    3   45 o   11.274   0.6744   1.3588   0.1482   1.5212   0.1978   1.1506   0.2239   12.127   0.8153   10.421   1.0744 1.706544 1.348746 
1 1 1   34    3   46 o   9.2031   0.7176   0.8909   0.1315   0.8206   0.1763   0.9791   0.1975   8.8041   1.0010   9.6021   1.0283 -0.7979250 1.435106 
1 1 1   34    3   47 o   4.5852   1.0813   0.2347   0.1199   0.1527   0.1666   0.3226   0.1726   3.9667   1.5116   5.2038   1.5465 -1.237084 2.162552 
1 1 1   34    3   48 o   3.6369   1.0031   0.1196   0.1063   0.1498   0.1460   0.0856   0.1550   3.8200   1.4252   3.4538   1.4120 0.3662419 2.006199 
1 1 1   34    3   49 o   8.5222   0.5578   0.7674   0.0932   0.7634   0.1205   0.7735   0.1470   8.5414   0.7051   8.5031   0.8644 0.3830433E-01 1.115553 
1 1 1   34    3   50 o   3.0779   0.8518   0.0569   0.0870   0.1702   0.1182  -0.0772   0.1286   3.7860   1.2959   2.3698   1.1059 1.416238 1.703640 
1 1 1   34    3   51 o   5.3525   0.7313   0.3227   0.0764   0.2666   0.1012   0.3969   0.1164   4.7501   1.0879   5.9550   0.9776 -1.204898 1.462609 
1 1 1   34    3   52 o   2.7425   0.8275   0.0274   0.0809  -0.0127   0.1089   0.0768   0.1208   2.4337   1.0883   3.0513   1.2469 -0.6175983 1.655014 
1 1 1   34    3   53 o   3.6214   0.8028   0.1536   0.0674   0.0990   0.0959   0.2069   0.0948   3.0846   1.1543   4.1583   1.1159 -1.073705 1.605521 
1 1 1   34    3   54 o   2.4344   0.7299   0.0244   0.0618   0.0192   0.0879   0.0295   0.0868   2.4042   1.0282   2.4645   1.0362 -0.6030059E-01 1.459766 
1 1 1   34    3   55 o   2.7286   0.7091   0.0721   0.0528   0.1033   0.0713   0.0342   0.0785   3.0393   1.0065   2.4179   0.9991 0.6214452 1.418214 
1 1 1   34    3   56 o   1.9165   0.6160  -0.0303   0.0518  -0.0392   0.0734  -0.0214   0.0732   1.8676   0.8572   1.9653   0.8849 -0.9767747E-01 1.231992 
1 1 1   34    3   57 o   2.5137   0.6763   0.0572   0.0470   0.0551   0.0647   0.0595   0.0685   2.4761   0.9423   2.5513   0.9703 -0.7522368E-01 1.352541 
1 1 1   34    3   58 o   2.6829   0.6791   0.0664   0.0493   0.1145   0.0700   0.0189   0.0695   3.1683   0.9936   2.1975   0.9260 0.9707761 1.358204 
1 1 1   34    3   59 o   2.4703   0.6635   0.0550   0.0453   0.0508   0.0640   0.0592   0.0641   2.4253   0.9334   2.5153   0.9433 -0.8998299E-01 1.327055 
1 1 1   34    3   60 o   3.1820   0.5823   0.1126   0.0391   0.0679   0.0543   0.1605   0.0563   2.5504   0.8782   3.8136   0.7649 -1.263128 1.164571 
1 1 1   34    4    0 o   4.9840   2.4140  -0.5351   1.0265  -0.5351   1.0265  -0.5351   1.0265   4.9840   3.4140   4.9840   3.4140 0.000000 0.000000 
1 1 1   34    4    1 o   48.645   0.8300   23.723   0.8074   23.942   1.1349   23.499   1.1490   48.874   1.1610   48.417   1.1865 0.4564362 1.660055 
1 1 1   34    4    2 o   10.247   2.6222   0.9010   0.6935   0.7515   1.0205   1.0293   0.9453   9.9498   3.7556   10.544   3.6603 -0.5937252 5.244318 
1 1 1   34    4    3 o   48.296   0.8715   23.368   0.8403   23.669   1.2297   23.104   1.1508   48.584   1.2655   48.007   1.1986 0.5766449 1.743046 
1 1 1   34    4    4 o   58.009   0.7694   33.720   0.8927   33.721   1.2627   33.720   1.2621   58.010   1.0883   58.009   1.0879 0.8201599E-03 1.538824 
1 1 1   34    4    5 o   44.530   0.9003   19.720   0.7943   18.743   1.0438   21.063   1.2243   43.238   1.2071   45.823   1.3359 -2.584892 1.800502 
1 1 1   34    4    6 o   22.099   1.6296   5.0089   0.7007   5.3221   0.9097   4.5522   1.0986   22.989   1.9786   21.209   2.5899 1.780279 3.259146 
1 1 1   34    4    7 o   57.973   0.7405   33.680   0.8582   33.804   1.1971   33.549   1.2309   58.085   1.0304   57.862   1.0636 0.2227402 1.480926 
1 1 1   34    4    8 o   31.820   0.9902   10.157   0.6300   9.8682   0.8798   10.461   0.9026   31.356   1.4028   32.285   1.3979 -0.9288750 1.980416 
1 1 1   34    4    9 o   71.846   0.6492   51.701   0.9329   51.433   1.3140   51.973   1.3246   71.658   0.9169   72.034   0.9194 -0.3754807 1.298457 
1 1 1   34    4   10 o   36.742   0.9074   13.668   0.6593   12.546   0.9842   14.581   0.8880   35.352   1.3920   38.133   1.1644 -2.780537 1.814758 
1 1 1   34    4   11 o   13.368   2.1027   1.8856   0.5492   2.1882   0.7910   1.6041   0.7630   14.432   2.8417   12.303   3.1001 2.128371 4.205453 
1 1 1   34    4   12 o   21.191   1.3355   4.5280   0.5635   5.0972   0.8081   3.9890   0.7863   22.497   1.7960   19.886   1.9770 2.610115 2.671005 
1 1 1   34    4   13 o   21.926   1.2898   4.8499   0.5650   4.6184   0.8030   5.0768   0.7950   21.402   1.8760   22.449   1.7707 -1.047060 2.579676 
1 1 1   34    4   14 o   25.371   1.1445   6.4834   0.5783   7.2779   0.8276   5.7257   0.8083   26.898   1.5384   23.843   1.6950 3.055267 2.289069 
1 1 1   34    4   15 o   45.467   0.7240   20.741   0.6580   20.212   0.9375   21.254   0.9237   44.893   1.0442   46.041   1.0031 -1.148296 1.447915 
1 1 1   34    4   16 o   25.520   1.0877   6.5602   0.5546   6.4318   0.7972   6.6805   0.7721   25.274   1.5772   25.767   1.4983 -0.4926319 2.175390 
1 1 1   34    4   17 o   16.012   1.5980   2.5903   0.5073   3.0968   0.7434   2.1490   0.6940   17.484   2.1260   14.540   2.3864 2.943647 3.196058 
1 1 1   34    4   18 o   14.782   1.7292   2.2626   0.4961   2.5991   0.7084   1.9388   0.6950   16.004   2.2132   13.560   2.6575 2.443940 3.458378 
1 1 1   34    4   19 f   8.2069   2.1415   0.5439   0.4687   0.7035   0.6692   0.3902   0.6565   8.7506   3.0758   7.6631   2.9807 1.087453 4.283086 
1 1 1   34    4   20 o   51.415   0.6062   26.501   0.6233   26.800   0.8812   26.201   0.8819   51.706   0.8521   51.124   0.8625 0.5822792 1.212420 
1 1 1   34    4   21 o   41.778   0.6677   17.507   0.5577   17.362   0.7764   17.661   0.8016   41.601   0.9332   41.954   0.9553 -0.3527908 1.335438 
1 1 1   34    4   22 o   18.232   1.3051   3.3713   0.4688   3.3728   0.6126   3.3692   0.7281   18.259   1.6776   18.205   1.9998 0.5401039E-01 2.610296 
1 1 1   34    4   23 o   13.850   1.6552   1.9915   0.4437   1.9694   0.5874   2.0207   0.6770   13.892   2.1144   13.808   2.5471 0.8399677E-01 3.310347 
1 1 1   34    4   24 o   22.216   0.9977   4.9266   0.4392   4.5911   0.5757   5.3935   0.6792   21.331   1.3494   23.101   1.4701 -1.769875 1.995493 
1 1 1   34    4   25 o   51.644   0.5665   26.705   0.5823   26.215   0.7821   27.315   0.8721   51.121   0.7650   52.167   0.8359 -1.045650 1.133078 
1 1 1   34    4   26 o   16.575   1.1957   2.7958   0.3910   2.8094   0.5135   2.7770   0.6032   16.646   1.5424   16.504   1.8274 0.1419010 2.391323 
1 1 1   34    4   27 o   13.065   1.4620   1.7856   0.3685   1.8306   0.4886   1.7263   0.5612   13.385   1.8253   12.745   2.2844 0.6400127 2.924063 
1 1 1   34    4   28 o   9.2662   1.8248   0.9286   0.3509   0.9591   0.4897   0.8964   0.5030   9.4118   2.5416   9.1205   2.6192 0.2912331 3.649644 
1 1 1   34    4   29 o   31.250   0.6077   9.8389   0.3790   10.151   0.5251   9.4999   0.5476   31.774   0.8264   30.725   0.8912 1.048994 1.215354 
1 1 1   34    4   30 o   12.179   1.3355   1.5410   0.3158   1.3090   0.4320   1.8075   0.4629   11.088   2.0230   13.271   1.7441 -2.182890 2.671022 
1 1 1   34    4   31 o   26.819   0.6679   7.2864   0.3557   7.5677   0.4809   6.9468   0.5284   27.409   0.8773   26.230   1.0073 1.178934 1.335760 
1 1 1   34    4   32 o   14.582   1.0343   2.1732   0.3007   2.1423   0.4077   2.2101   0.4452   14.481   1.4076   14.684   1.5159 -0.2025814 2.068654 
1 1 1   34    4   33 f   17.541   0.8304   3.1101   0.2902   2.9041   0.3903   3.3648   0.4341   16.900   1.1547   18.182   1.1937 -1.281122 1.660800 
1 1 1   34    4   34 o   39.563   0.5177   15.774   0.4094   15.238   0.5800   16.307   0.5779   38.887   0.7457   40.238   0.7182 -1.351131 1.035312 
1 1 1   34    4   35 o   7.8266   1.5980   0.6782   0.2656   0.7661   0.3728   0.5878   0.3784   8.3008   2.2070   7.3524   2.3115 0.9483776 3.195958 
1 1 1   34    4   36 o   22.154   0.6170   4.9656   0.2732   4.7764   0.3782   5.1721   0.3951   21.714   0.8708   22.595   0.8743 -0.8803368 1.233963 
1 1 1   34    4   37 o   23.169   0.5813   5.4108   0.2679   5.1922   0.3580   5.6892   0.4040   22.651   0.7902   23.687   0.8528 -1.036366 1.162613 
1 1 1   34    4   38 o   13.774   0.8543   1.9448   0.2344   2.0932   0.3511   1.8253   0.3149   14.237   1.2329   13.312   1.1828 0.9253387 1.708538 
1 1 1   34    4   39 o   17.291   0.6663   3.0647   0.2299   2.9194   0.3310   3.2001   0.3195   16.878   0.9806   17.704   0.9024 -0.8258247 1.332618 
1 1 1   34    4   40 o   3.4836   1.1556  -0.2446   0.2046  -0.2449   0.2968  -0.2443   0.2825   3.5367   1.6582   3.4305   1.6101 0.1061995 2.311287 
1 1 1   34    4   41 o   17.727   0.5599   3.2135   0.1977   3.5893   0.2823   2.8520   0.2769   18.763   0.7523   16.690   0.8295 2.072481 1.119868 
1 1 1   34    4   42 o   14.650   0.6291   2.2115   0.1841   2.2670   0.2689   2.1626   0.2525   14.813   0.9076   14.487   0.8714 0.3267069 1.258221 
1 1 1   34    4   43 o   8.1398   0.9704   0.7284   0.1544   0.7780   0.2199   0.6803   0.2167   8.4958   1.2941   7.7838   1.4464 0.7119246 1.940784 
1 1 1   34    4   44 o   9.5989   0.7635   0.9767   0.1463   1.0038   0.2147   0.9532   0.1999   9.7097   1.1053   9.4881   1.0535 0.2215509 1.526966 
1 1 1   34    4   45 o   6.1383   1.0335   0.4881   0.1422   0.6889   0.1793   0.1484   0.2333   8.0053   1.1202   4.2713   1.7371 3.733990 2.066932 
1 1 1   34    4   46 o   4.0062   1.0814   0.1534   0.1228   0.2038   0.1697   0.0979   0.1780   4.3135   1.5456   3.6989   1.5130 0.6146004 2.162874 
1 1 1   34    4   47 o   10.002   0.5501   1.0236   0.1087   0.8818   0.1415   1.2283   0.1700   9.1796   0.7705   10.825   0.7853 -1.644989 1.100154 
1 1 1   34    4   48 o   3.2121   0.9341   0.0643   0.0985   0.0068   0.1359   0.1278   0.1430   2.8384   1.2465   3.5859   1.3916 -0.7475455 1.868270 
1 1 1   34    4   49 o   5.1067   0.8341   0.3092   0.0835   0.2705   0.1133   0.3554   0.1236   4.7397   1.1946   5.4737   1.1643 -0.7339849 1.668109 
1 1 1   34    4   50 o   3.2871   0.8563   0.1087   0.0761   0.0568   0.1021   0.1738   0.1142   2.7905   1.1443   3.7836   1.2741 -0.9930828 1.712571 
1 1 1   34    4   51 o   6.7739   0.5150   0.4716   0.0681   0.4113   0.0858   0.5745   0.1121   6.2316   0.6886   7.3163   0.7660 -1.084743 1.030061 
1 1 1   34    4   52 o   3.5323   0.7901   0.1431   0.0651   0.0896   0.0909   0.1996   0.0934   2.9777   1.1218   4.0869   1.1129 -1.109173 1.580186 
1 1 1   34    4   53 o   2.6244   0.7436   0.0516   0.0594   0.0338   0.0803   0.0730   0.0882   2.4327   1.0082   2.8161   1.0933 -0.3834183 1.487184 
1 1 1   34    4   54 o   3.9745   0.6858   0.1824   0.0541   0.1742   0.0755   0.1911   0.0776   3.8796   0.9736   4.0695   0.9662 -0.1899483 1.371626 
1 1 1   34    4   55 o   2.0944   0.6509  -0.0037   0.0526  -0.0060   0.0749  -0.0015   0.0738   2.0867   0.9204   2.1021   0.9207 -0.1535892E-01 1.301817 
1 1 1   34    4   56 o   2.6092   0.6770   0.0665   0.0464   0.0570   0.0643   0.0768   0.0671   2.4936   0.9422   2.7248   0.9725 -0.2312331 1.354089 
1 1 1   34    4   57 o   2.1576   0.6150   0.0155   0.0450   0.0664   0.0619  -0.0415   0.0655   2.5788   0.9327   1.7364   0.8020 0.8423740 1.230099 
1 1 1   34    4   58 o   2.8223   0.6738   0.0865   0.0452   0.0816   0.0636   0.0914   0.0642   2.7629   0.9505   2.8817   0.9552 -0.1187270 1.347522 
1 1 1   34    4   59 o   4.9515   0.3870   0.2640   0.0367   0.3193   0.0495   0.1960   0.0548   5.5828   0.4433   4.3202   0.6346 1.262578 0.7740671 
1 1 1   34    5    0 o   25.437   1.1496   6.5670   0.8202   6.5670   0.8202   6.5670   0.8202   25.437   1.6258   25.437   1.6258 0.000000 0.000000 
1 1 1   34    5    1 o   46.997   0.7503   22.136   0.7052   21.952   0.9886   22.326   1.0062   46.799   1.0562   47.195   1.0660 -0.3956833 1.500637 
1 1 1   34    5    2 o   38.885   0.8515   15.153   0.6619   15.646   0.9526   14.693   0.9204   39.495   1.2060   38.274   1.2024 1.220943 1.703011 
1 1 1   34    5    3 o   33.068   1.2096   10.765   0.7675   11.832   1.3076   10.204   0.9479   34.267   1.9080   31.869   1.4872 2.397814 2.419117 
1 1 1   34    5    4 o   47.909   0.7948   22.994   0.7611   22.394   1.0552   23.645   1.0989   47.259   1.1164   48.560   1.1315 -1.300919 1.589543 
1 1 1   34    5    5 o   23.491   1.3765   5.5691   0.6455   5.6600   0.8907   5.4685   0.9368   23.699   1.8792   23.282   2.0119 0.4172821 2.752983 
1 1 1   34    5    6 o   49.316   0.8111   24.411   0.7958   24.583   1.0742   24.202   1.1849   49.516   1.0847   49.116   1.2062 0.3999786 1.622218 
1 1 1   34    5    7 o   30.809   1.0648   9.5560   0.6550   9.9021   0.9123   9.1878   0.9411   31.391   1.4532   30.227   1.5567 1.164228 2.129564 
1 1 1   34    5    8 o   13.983   2.1690   2.0783   0.5917   2.4102   0.8401   1.7515   0.8336   15.139   2.8786   12.827   3.2452 2.311158 4.337939 
1 1 1   34    5    9 o   58.357   0.7000   34.107   0.8166   35.230   1.1765   33.063   1.1344   59.282   0.9923   57.431   0.9876 1.851135 1.399970 
1 1 1   34    5   10 o   33.770   0.8691   11.404   0.5858   12.238   0.8609   10.686   0.7994   34.914   1.2329   32.626   1.2252 2.288151 1.738103 
1 1 1   34    5   11 o   35.042   0.8145   12.313   0.5697   11.258   0.7932   13.437   0.8186   33.489   1.1843   36.595   1.1185 -3.105400 1.628956 
1 1 1   34    5   12 o   11.685   2.0914   1.4497   0.5001   1.8997   0.7112   1.0097   0.7034   13.409   2.7468   9.9623   3.1545 3.446381 4.182824 
1 1 1   34    5   13 o   22.647   1.1209   5.1917   0.5029   6.0547   0.7150   4.3471   0.7074   24.532   1.4574   20.763   1.7035 3.768215 2.241845 
1 1 1   34    5   14 o   47.121   0.6877   22.294   0.6454   22.598   0.8773   21.935   0.9529   47.478   0.9239   46.763   1.0189 0.7145424 1.375370 
1 1 1   34    5   15 o   23.366   1.1167   5.4666   0.5202   5.0276   0.7035   5.9963   0.7727   22.338   1.5746   24.394   1.5838 -2.056034 2.233363 
1 1 1   34    5   16 f   11.043   2.0706   1.2489   0.4839   0.7440   0.6545   1.8575   0.7186   8.8628   3.0488   13.224   2.8025 -4.361201 4.141134 
1 1 1   34    5   17 o   36.294   0.7490   13.263   0.5412   13.728   0.7387   12.725   0.7950   36.990   0.9986   35.598   1.1167 1.391190 1.498034 
1 1 1   34    5   18 o   30.016   0.8386   9.0034   0.5014   8.5081   0.6733   9.6200   0.7512   29.098   1.1570   30.933   1.2143 -1.835482 1.677190 
1 1 1   34    5   19 o   37.719   0.7323   14.219   0.5507   13.457   0.7435   15.146   0.8197   36.608   1.0155   38.831   1.0554 -2.222942 1.464630 
1 1 1   34    5   20 o   29.079   0.8571   8.4767   0.4972   8.0609   0.6740   8.9729   0.7363   28.303   1.1907   29.854   1.2332 -1.551310 1.714203 
1 1 1   34    5   21 o   19.489   1.1563   3.8388   0.4496   3.7356   0.6118   3.9599   0.6630   19.212   1.5922   19.767   1.6772 -0.5553741 2.312573 
1 1 1   34    5   22 o   23.271   0.9542   5.4775   0.4428   5.6707   0.6109   5.2636   0.6428   23.713   1.2881   22.828   1.4080 0.8855553 1.908305 
1 1 1   34    5   23 o   24.808   0.8704   6.1526   0.4299   5.4807   0.5796   6.9745   0.6410   23.313   1.2431   26.303   1.2186 -2.990145 1.740788 
1 1 1   34    5   24 o   19.076   1.0470   3.7085   0.3967   3.9287   0.5408   3.4522   0.5835   19.710   1.3720   18.442   1.5820 1.267830 2.094009 
1 1 1   34    5   25 o   21.871   0.9042   4.8632   0.3931   5.1928   0.5396   4.4904   0.5737   22.681   1.1895   21.061   1.3621 1.620249 1.808368 
1 1 1   34    5   26 o   10.255   1.7551   1.1380   0.3551   1.1149   0.4782   1.1665   0.5303   10.155   2.3913   10.354   2.5697 -0.1992273 3.510235 
1 1 1   34    5   27 o   11.670   1.5206   1.4487   0.3421   1.5234   0.4530   1.3495   0.5219   12.177   1.8600   11.163   2.4062 1.013162 3.041273 
1 1 1   34    5   28 o   20.361   0.8973   4.2017   0.3652   4.1582   0.5067   4.2487   0.5268   20.256   1.2507   20.467   1.2870 -0.2111931 1.794637 
1 1 1   34    5   29 o   7.3846   1.8473   0.4850   0.3523   0.2360   0.4840   0.7656   0.5138   6.2937   2.5250   8.4755   2.6973 -2.181823 3.694691 
1 1 1   34    5   30 o   26.683   0.6769   7.1897   0.3606   7.1957   0.4952   7.1828   0.5261   26.703   0.9272   26.663   0.9865 0.3981400E-01 1.353831 
1 1 1   34    5   31 o   23.242   0.7270   5.4643   0.3372   5.3689   0.4606   5.5745   0.4951   23.031   1.0000   23.452   1.0556 -0.4206944 1.454064 
1 1 1   34    5   32 o   6.9442   1.7754   0.4643   0.3145   0.4849   0.4101   0.4350   0.4900   6.9367   2.4107   6.9517   2.6072 -0.1495409E-01 3.550876 
1 1 1   34    5   33 o   4.8772   1.5115  -0.0479   0.2832   0.0152   0.3843  -0.1227   0.4189   4.9707   2.1385   4.7838   2.1367 0.1869283 3.023063 
1 1 1   34    5   34 o   15.533   0.9468   2.4842   0.2939   2.3658   0.4149   2.6033   0.4163   15.151   1.3693   15.914   1.3081 -0.7631521 1.893691 
1 1 1   34    5   35 o   6.8890   1.3977   0.3826   0.2548  -0.1405   0.3445   1.0145   0.3787   4.2231   1.9098   9.5549   2.0414 -5.331845 2.795458 
1 1 1   34    5   36 o   9.1765   1.2426   0.9119   0.2225   0.7396   0.3108   1.0930   0.3186   8.1471   1.9339   10.206   1.5608 -2.058724 2.485106 
1 1 1   34    5   37 o   22.888   0.5129   5.3054   0.2346   5.4596   0.3302   5.1482   0.3335   23.229   0.7108   22.546   0.7395 0.6828938 1.025754 
1 1 1   34    5   38 o   16.982   0.6232   2.9361   0.2113   2.7228   0.2892   3.1801   0.3094   16.322   0.8861   17.643   0.8767 -1.321474 1.246483 
1 1 1   34    5   39 o   4.0121   1.2278  -0.0053   0.1849   0.1037   0.2622  -0.1131   0.2607   4.4120   1.8249   3.6123   1.6432 0.7996511 2.455680 
1 1 1   34    5   40 o   5.2949   1.3389   0.2863   0.1820   0.3817   0.2654   0.2016   0.2501   5.8160   1.9424   4.7738   1.8433 1.042267 2.677766 
1 1 1   34    5   41 o   11.718   0.7631   1.4432   0.1785   1.5247   0.2503   1.3590   0.2545   12.076   1.0364   11.360   1.1202 0.7164307 1.526101 
1 1 1   34    5   42 f   6.2115   1.1884   0.4509   0.1630   0.2342   0.2299   0.6700   0.2311   4.7841   1.7874   7.6389   1.5667 -2.854729 2.376820 
1 1 1   34    5   43 o   5.5652   1.1364   0.3401   0.1475   0.1354   0.2003   0.5826   0.2180   4.0784   1.6293   7.0521   1.5847 -2.973677 2.272876 
1 1 1   34    5   44 o   7.5557   0.9679   0.6663   0.1387   0.4643   0.2021   0.8462   0.1907   6.2212   1.6115   8.8901   1.0726 -2.668899 1.935804 
1 1 1   34    5   45 o   3.5929   1.0480   0.0847   0.1225   0.1087   0.1707   0.0593   0.1758   3.7080   1.4947   3.4778   1.4693 0.2301850 2.095916 
1 1 1   34    5   46 o   3.4768   0.9688   0.1031   0.1004   0.1419   0.1404   0.0625   0.1436   3.7235   1.3957   3.2301   1.3441 0.4933360 1.937681 
1 1 1   34    5   47 o   11.185   0.4028   1.2095   0.0854   1.0528   0.1030   1.5551   0.1530   10.132   0.5083   12.237   0.6251 -2.104916 0.8056413 
1 1 1   34    5   48 o   3.3693   0.8902   0.1189   0.0840   0.1698   0.1139   0.0582   0.1245   3.7657   1.2725   2.9728   1.2451 0.7929404 1.780357 
1 1 1   34    5   49 o   2.6070   0.7943   0.0017   0.0778  -0.0646   0.1048   0.0830   0.1160   2.1494   1.0012   3.0646   1.2333 -0.9151812 1.588521 
1 1 1   34    5   50 o   4.0317   0.8271   0.1933   0.0702   0.1670   0.0929   0.2284   0.1073   3.7390   1.1395   4.3244   1.1992 -0.5853994 1.654261 
1 1 1   34    5   51 o   5.9866   0.5036   0.3753   0.0598   0.3376   0.0785   0.4273   0.0922   5.6421   0.6958   6.3310   0.7283 -0.6889310 1.007255 
1 1 1   34    5   52 o   2.3208   0.7092   0.0109   0.0603   0.0207   0.0819  -0.0007   0.0890   2.3515   0.9987   2.2901   1.0072 0.6142664E-01 1.418364 
1 1 1   34    5   53 o   5.3690   0.4859   0.3040   0.0519   0.2653   0.0713   0.3478   0.0758   4.9941   0.7139   5.7439   0.6595 -0.7497907 0.9718927 
1 1 1   34    5   54 o   3.8895   0.6487   0.1735   0.0498   0.1894   0.0693   0.1566   0.0715   4.0965   0.8724   3.6826   0.9604 0.4138997 1.297477 
1 1 1   34    5   55 o   3.1041   0.6177   0.1001   0.0467   0.0178   0.0653   0.1859   0.0667   2.1378   0.8989   4.0704   0.8474 -1.932624 1.235367 
1 1 1   34    5   56 o   2.1680   0.6241   0.0137   0.0473   0.0654   0.0623  -0.0561   0.0725   2.5696   0.9352   1.7664   0.8266 0.8032027 1.248145 
1 1 1   34    5   57 o   2.0426   0.6085   0.0130   0.0431   0.0315   0.0568  -0.0123   0.0662   2.1587   0.8655   1.9264   0.8555 0.2323626 1.217002 
1 1 1   34    5   58 o   2.3809   0.6466   0.0468   0.0439   0.0289   0.0611   0.0658   0.0630   2.1830   0.8887   2.5788   0.9396 -0.3957660 1.293286 
1 1 1   34    6    0 o   4.0109   1.9661  -0.4744   0.7188  -0.4744   0.7188  -0.4744   0.7188   4.0109   2.7805   4.0109   2.7805 0.000000 0.000000 
1 1 1   34    6    1 o   43.063   0.7710   18.591   0.6611   18.474   0.8923   18.733   0.9842   42.920   1.0395   43.207   1.1390 -0.2871895 1.542030 
1 1 1   34    6    2 o   43.233   0.7758   18.756   0.6680   18.805   0.9049   18.698   0.9903   43.301   1.0449   43.166   1.1471 0.1358032 1.551690 
1 1 1   34    6    3 o   54.726   0.7034   30.031   0.7698   29.920   1.0947   30.140   1.0828   54.625   1.0020   54.828   0.9875 -0.2025948 1.406821 
1 1 1   34    6    4 o   8.8461   2.3526   0.6016   0.5674   0.4805   0.7887   0.7316   0.8170   8.4265   3.2690   9.2658   3.3841 -0.8392735 4.705161 
1 1 1   34    6    5 o   41.034   0.8218   16.890   0.6737   16.677   0.9288   17.126   0.9787   40.764   1.1392   41.304   1.1847 -0.5398521 1.643579 
1 1 1   34    6    6 o   23.056   1.2851   5.4337   0.5845   5.9772   0.7923   4.7847   0.8658   24.358   1.6264   21.753   1.9901 2.604630 2.570206 
1 1 1   34    6    7 o   39.600   0.9793   15.657   0.7223   15.467   0.8723   16.072   1.2886   39.259   1.1109   39.941   1.6132 -0.6819954 1.958683 
1 1 1   34    6    8 o   27.077   1.0918   7.4377   0.5866   8.0398   0.8042   6.7529   0.8576   28.271   1.4223   25.883   1.6568 2.388346 2.183506 
1 1 1   34    6    9 o   32.266   0.9723   10.426   0.6258   9.4430   0.8570   11.548   0.9159   30.641   1.3985   33.891   1.3513 -3.250294 1.944669 
1 1 1   34    6   10 o   34.104   0.8744   11.700   0.5944   11.874   0.8109   11.497   0.8737   34.387   1.1790   33.822   1.2917 0.5652008 1.748867 
1 1 1   34    6   11 o   17.298   1.5470   3.0681   0.5286   3.3070   0.7130   2.7765   0.7876   18.077   1.9720   16.518   2.3841 1.558559 3.094013 
1 1 1   34    6   12 o   22.854   1.1153   5.3463   0.5018   6.0468   0.6849   4.5351   0.7371   24.514   1.3970   21.194   1.7389 3.320002 2.230589 
1 1 1   34    6   13 o   31.288   0.8309   9.8606   0.5175   10.140   0.7047   9.5339   0.7624   31.778   1.1088   30.799   1.2377 0.9793358 1.661722 
1 1 1   34    6   14 o   38.348   0.7348   14.761   0.5636   14.930   0.7996   14.595   0.7944   38.566   1.0366   38.131   1.0417 0.4346504 1.469605 
1 1 1   34    6   15 o   35.412   0.7693   12.601   0.5447   12.801   0.7649   12.394   0.7759   35.701   1.0712   35.123   1.1045 0.5776672 1.538695 
1 1 1   34    6   16 o   24.175   1.0010   5.8976   0.4835   5.6054   0.6849   6.1879   0.6827   23.573   1.4527   24.778   1.3776 -1.205227 2.002027 
1 1 1   34    6   17 o   16.618   1.3952   2.8094   0.4631   2.6198   0.6488   3.0064   0.6612   16.039   2.0225   17.197   1.9224 -1.157749 2.790365 
1 1 1   34    6   18 o   33.953   0.8226   11.589   0.5574   11.407   0.7614   11.800   0.8183   33.671   1.1306   34.234   1.1952 -0.5635643 1.645240 
1 1 1   34    6   19 o   28.080   0.8233   7.9402   0.4622   8.0080   0.6473   7.8697   0.6602   28.205   1.1475   27.955   1.1808 0.2500782 1.646533 
1 1 1   34    6   20 o   55.436   0.5511   30.813   0.6108   30.213   0.8496   31.455   0.8787   54.878   0.7741   55.993   0.7846 -1.114761 1.102207 
1 1 1   34    6   21 o   15.288   1.2807   2.3842   0.3910   2.2381   0.5540   2.5291   0.5518   14.811   1.8703   15.764   1.7502 -0.9530115 2.561475 
1 1 1   34    6   22 o   19.308   0.9842   3.7758   0.3798   3.9069   0.5354   3.6430   0.5389   19.651   1.3623   18.966   1.4207 0.6847801 1.968337 
1 1 1   34    6   23 o   27.864   0.7192   7.8293   0.4003   8.2175   0.5629   7.4322   0.5692   28.570   0.9851   27.159   1.0480 1.411440 1.438303 
1 1 1   34    6   24 o   13.758   1.2900   1.9410   0.3543   1.8001   0.4981   2.0852   0.5041   13.242   1.8809   14.274   1.7659 -1.032186 2.579951 
1 1 1   34    6   25 o   26.817   0.6880   7.2508   0.3687   6.9165   0.5217   7.5842   0.5210   26.194   0.9959   27.439   0.9494 -1.245167 1.375919 
1 1 1   34    6   26 o   8.1873   1.7827   0.7120   0.3226   0.8079   0.4526   0.6131   0.4599   8.6424   2.4851   7.7322   2.5566 0.9102292 3.565383 
1 1 1   34    6   27 o   11.561   1.5544   1.4231   0.3518   1.2856   0.4967   1.5616   0.4983   10.864   2.3523   12.258   2.0325 -1.393897 3.108714 
1 1 1   34    6   28 o   10.143   1.6821   1.1306   0.3364   0.9820   0.4719   1.2841   0.4797   9.4338   2.4715   10.852   2.2823 -1.417706 3.364107 
1 1 1   34    6   29 o   11.742   1.4994   1.5217   0.3358   1.1151   0.4908   1.8795   0.4604   10.010   2.4647   13.474   1.7084 -3.463904 2.998867 
1 1 1   34    6   30 o   9.3312   1.6203   0.9651   0.3005   1.0254   0.4302   0.9077   0.4200   9.6227   2.2694   9.0398   2.3134 0.5829124 3.240647 
1 1 1   34    6   31 o   21.582   0.7105   4.7230   0.3063   4.4065   0.4279   5.0556   0.4387   20.834   1.0270   22.330   0.9822 -1.496061 1.421080 
1 1 1   34    6   32 o   22.052   0.6643   4.9415   0.2923   4.6711   0.4190   5.1980   0.4080   21.451   0.9767   22.654   0.9006 -1.202906 1.328573 
1 1 1   34    6   33 o   11.468   1.3382   1.3973   0.2887   1.4911   0.4799   1.3441   0.3615   11.597   2.1500   11.340   1.5939 0.2571602 2.676364 
1 1 1   34    6   34 o   15.112   0.8064   2.3413   0.2433   2.5194   0.3478   2.1705   0.3406   15.685   1.1086   14.538   1.1714 1.146493 1.612788 
1 1 1   34    6   35 o   15.284   0.8102   2.4000   0.2466   2.7072   0.3563   2.1173   0.3418   16.240   1.0968   14.329   1.1926 1.911407 1.620316 
1 1 1   34    6   36 o   9.8531   1.2500   1.1216   0.2275   1.2954   0.2914   0.8505   0.3640   11.135   1.3086   8.5710   2.1301 2.564198 2.499949 
1 1 1   34    6   37 o   4.2173   1.2792   0.0008   0.2029   0.1589   0.2720  -0.1974   0.3045   4.7223   1.8936   3.7123   1.7205 1.009965 2.558441 
1 1 1   34    6   38 o   9.9195   1.0578   1.0805   0.1989   1.1243   0.2575   1.0156   0.3132   10.333   1.2458   9.5060   1.7098 0.8270206 2.115515 
1 1 1   34    6   39 o   8.9484   1.0508   0.8873   0.1813   0.9525   0.2451   0.8085   0.2694   9.4539   1.2961   8.4430   1.6544 1.010872 2.101582 
1 1 1   34    6   40 o   8.1473   1.0589   0.7329   0.1684   0.6464   0.2267   0.8392   0.2514   7.5310   1.5580   8.7635   1.4346 -1.232483 2.117862 
1 1 1   34    6   41 o   6.0033   1.2713   0.4260   0.1665   0.5333   0.2452   0.3341   0.2270   6.6479   1.7998   5.3587   1.7961 1.289255 2.542639 
1 1 1   34    6   42 o   4.0202   1.1767   0.0951   0.1549   0.1806   0.2329   0.0273   0.2075   4.4442   1.7626   3.5962   1.5595 0.8479745 2.353439 
1 1 1   34    6   43 o   3.4114   1.0444   0.0146   0.1354   0.0935   0.1769  -0.0968   0.2103   3.6821   1.5077   3.1407   1.4456 0.5414317 2.088758 
1 1 1   34    6   44 o   7.0896   0.9133   0.5746   0.1255   0.6282   0.1716   0.5130   0.1839   7.5841   1.1316   6.5950   1.4339 0.9891863 1.826680 
1 1 1   34    6   45 o   3.1910   0.9645   0.0189   0.1129   0.1218   0.1658  -0.0699   0.1541   3.6883   1.4787   2.6938   1.2388 0.9945562 1.929063 
1 1 1   34    6   46 o   2.3354   0.7773  -0.1020   0.0937  -0.1183   0.1353  -0.0870   0.1298   2.3098   1.0933   2.3609   1.1051 -0.5112147E-01 1.554508 
1 1 1   34    6   47 o   3.5897   0.9188   0.1452   0.0871   0.2009   0.1246   0.0921   0.1217   4.0176   1.3307   3.1617   1.2671 0.8558772 1.837527 
1 1 1   34    6   48 o   7.5082   0.4962   0.5945   0.0739   0.5685   0.0978   0.6291   0.1129   7.3395   0.6663   7.6769   0.7353 -0.3374181 0.9923160 
1 1 1   34    6   49 o   3.7741   0.8252   0.1720   0.0693   0.1934   0.0939   0.1464   0.1027   4.0176   1.1243   3.5305   1.2082 0.4871576 1.650346 
1 1 1   34    6   50 o   2.6995   0.7699   0.0564   0.0641   0.0677   0.0869   0.0430   0.0951   2.7616   1.0821   2.6373   1.0955 0.1242914 1.539834 
1 1 1   34    6   51 o   2.1356   0.6797  -0.0218   0.0609  -0.0273   0.0837  -0.0156   0.0888   2.0721   0.9391   2.1992   0.9829 -0.1270766 1.359397 
1 1 1   34    6   52 o   3.0736   0.7300   0.1057   0.0529   0.1088   0.0719   0.1021   0.0782   3.1037   1.0108   3.0435   1.0534 0.6013870E-01 1.459901 
1 1 1   34    6   53 o   2.8690   0.6958   0.0848   0.0492   0.0539   0.0666   0.1221   0.0732   2.4780   0.9523   3.2599   1.0148 -0.7819836 1.391634 
1 1 1   34    6   54 o   3.7045   0.6249   0.1559   0.0457   0.1609   0.0643   0.1508   0.0650   3.7716   0.8700   3.6375   0.8972 0.1340430 1.249754 
1 1 1   34    6   55 o   2.4669   0.6286   0.0422   0.0447  -0.0171   0.0611   0.1104   0.0655   1.8171   0.8138   3.1166   0.9582 -1.299508 1.257129 
1 1 1   34    6   56 o   2.8115   0.6850   0.0833   0.0478   0.0566   0.0678   0.1095   0.0673   2.5165   0.9629   3.1064   0.9746 -0.5899332 1.370050 
1 1 1   34    6   57 o   2.0371   0.6165   0.0034   0.0459  -0.0264   0.0655   0.0321   0.0643   1.8253   0.8286   2.2489   0.9130 -0.4235582 1.232984 
1 1 1   34    7    0 o   16.798   1.5838   2.9905   0.7315   2.9905   0.7315   2.9905   0.7315   16.798   2.2398   16.798   2.2398 0.000000 0.000000 
1 1 1   34    7    1 f   13.209   1.9332   1.8288   0.5034   2.3008   0.7208   1.3793   0.7034   15.035   2.3969   11.382   3.0339 3.653281 3.866441 
1 1 1   34    7    2 o   15.439   1.6586   2.4259   0.5109   2.6343   0.7271   2.2227   0.7181   16.103   2.2577   14.774   2.4303 1.329599 3.317178 
1 1 1   34    7    3 o   36.270   0.8405   13.223   0.6086   13.033   0.8838   13.395   0.8393   36.016   1.2269   36.524   1.1490 -0.5079536 1.680903 
1 1 1   34    7    4 o   58.479   0.6709   34.323   0.7820   33.946   1.1517   34.645   1.0651   58.173   0.9899   58.784   0.9059 -0.6107063 1.341861 
1 1 1   34    7    5 o   27.866   0.9832   7.8134   0.5475   7.3662   0.7689   8.2733   0.7797   27.053   1.4210   28.679   1.3593 -1.625237 1.966485 
1 1 1   34    7    6 o   42.444   0.7141   18.075   0.6060   18.095   0.8478   18.054   0.8666   42.470   0.9981   42.418   1.0215 0.5173492E-01 1.428190 
1 1 1   34    7    7 o   5.9506   1.9427  -0.5697   0.5358  -0.4756   0.6975  -0.7051   0.8369   5.7878   2.6509   6.1134   2.8406 -0.3256245 3.885335 
1 1 1   34    7    8 f   25.961   1.1523   6.7994   0.5965   6.1099   0.8318   7.5295   0.8559   24.597   1.6908   27.325   1.5662 -2.727381 2.304700 
1 1 1   34    7    9 o   56.027   0.6473   31.460   0.7249   32.256   1.0459   30.724   1.0057   56.708   0.9222   55.347   0.9085 1.360947 1.294565 
1 1 1   34    7   10 o   32.110   0.8728   10.361   0.5603   10.674   0.8066   10.070   0.7788   32.577   1.2380   31.642   1.2306 0.9347000 1.745581 
1 1 1   34    7   11 o   29.549   0.9470   8.7961   0.5595   8.6276   0.7934   8.9629   0.7893   29.265   1.3555   29.834   1.3228 -0.5684586 1.893944 
1 1 1   34    7   12 o   11.872   2.1383   1.5197   0.5111   1.6983   0.7227   1.3411   0.7229   12.565   2.9274   11.178   3.1175 1.386570 4.276509 
1 1 1   34    7   13 o   44.313   0.7003   19.700   0.6200   18.510   0.8620   20.975   0.8925   42.925   1.0041   45.700   0.9765 -2.774879 1.400611 
1 1 1   34    7   14 o   7.7475   2.0983   0.3629   0.4792   0.7752   0.6813  -0.0408   0.6742   8.9729   3.1082   6.5221   2.8195 2.450768 4.196505 
1 1 1   34    7   15 f   14.645   1.5748   2.2684   0.4349   2.9354   0.6184   1.6159   0.6117   16.994   1.8195   12.296   2.5708 4.698636 3.149592 
1 1 1   34    7   16 o   14.911   1.4441   2.2887   0.4256   2.6739   0.6007   1.9002   0.6032   16.209   1.8530   13.613   2.2154 2.595810 2.888186 
1 1 1   34    7   17 o   37.731   0.6441   14.280   0.4857   13.582   0.6731   15.038   0.7016   36.770   0.9153   38.692   0.9066 -1.922699 1.288276 
1 1 1   34    7   18 o   29.138   0.7364   8.5475   0.4289   8.8601   0.6059   8.2335   0.6072   29.676   1.0209   28.600   1.0616 1.075472 1.472854 
1 1 1   34    7   19 o   7.0615   1.8988   0.3727   0.3759   0.2245   0.5314   0.5211   0.5317   6.5330   2.6354   7.5901   2.7342 -1.057126 3.797550 
1 1 1   34    7   20 o   45.799   0.5501   21.062   0.5039   21.073   0.7091   21.051   0.7162   45.812   0.7739   45.786   0.7821 0.2600479E-01 1.100278 
1 1 1   34    7   21 o   14.958   1.2108   2.2859   0.3622   2.2888   0.5076   2.2829   0.5169   14.971   1.6954   14.945   1.7292 0.2555370E-01 2.421678 
1 1 1   34    7   22 o   6.7327   1.8158   0.3457   0.3419   0.2398   0.4824   0.4527   0.4848   6.3306   2.5285   7.1347   2.6067 -0.8041568 3.631573 
1 1 1   34    7   23 o   33.320   0.5896   11.159   0.3928   10.871   0.5457   11.467   0.5657   32.877   0.8300   33.764   0.8377 -0.8870125 1.179259 
1 1 1   34    7   24 o   6.6952   1.8027   0.3484   0.3385   0.4659   0.4725   0.2246   0.4850   7.1232   2.5764   6.2672   2.5222 0.8560300 3.605435 
1 1 1   34    7   25 o   27.949   0.6373   7.8744   0.3562   7.7572   0.5039   7.9915   0.5036   27.739   0.9082   28.159   0.8942 -0.4191132 1.274565 
1 1 1   34    7   26 o   26.098   0.7165   6.8680   0.3729   6.6351   0.5056   7.1461   0.5524   25.622   0.9866   26.575   1.0393 -0.9528522 1.432966 
1 1 1   34    7   27 o   6.8483   1.6039   0.4030   0.3024   0.8335   0.4085  -0.1189   0.4498   8.6905   2.3099   5.0062   2.2258 3.684270 3.207757 
1 1 1   34    7   28 o   15.364   0.9440   2.4236   0.2891   2.6219   0.4065   2.2204   0.4113   16.019   1.2687   14.709   1.3982 1.310887 1.887968 
1 1 1   34    7   29 o   15.489   0.9040   2.4526   0.2791   2.1937   0.3873   2.7321   0.4026   14.627   1.3241   16.351   1.2310 -1.723913 1.807918 
1 1 1   34    7   30 o   24.390   0.5821   6.0108   0.2839   5.9185   0.3969   6.1075   0.4062   24.199   0.8201   24.581   0.8262 -0.3814621 1.164127 
1 1 1   34    7   31 o   16.238   0.7632   2.6909   0.2472   2.4420   0.3458   2.9512   0.3535   15.457   1.1184   17.018   1.0388 -1.560497 1.526409 
1 1 1   34    7   32 o   10.526   1.2201   1.2042   0.2461   1.0409   0.3650   1.3404   0.3334   9.7092   1.9482   11.343   1.4695 -1.633824 2.440275 
1 1 1   34    7   33 o   9.6225   1.2306   1.0155   0.2283   1.1871   0.3156   0.8273   0.3306   10.648   1.4821   8.5970   1.9649 2.051042 2.461223 
1 1 1   34    7   34 o   16.637   0.6457   2.8275   0.2147   2.9211   0.3019   2.7318   0.3053   16.924   0.8920   16.351   0.9337 0.5728760 1.291334 
1 1 1   34    7   35 o   18.168   0.6238   3.3767   0.2239   3.3802   0.2947   3.3718   0.3442   18.211   0.8091   18.124   0.9497 0.8708572E-01 1.247595 
1 1 1   34    7   36 o   4.5756   1.3007   0.1470   0.1820   0.1330   0.2517   0.1624   0.2633   4.4762   1.8105   4.6750   1.8678 -0.1988587 2.601336 
1 1 1   34    7   37 o   18.983   0.4951   3.6568   0.1876   3.8809   0.2756   3.4633   0.2561   19.521   0.7060   18.446   0.6942 1.074747 0.9901276 
1 1 1   34    7   38 o   5.5622   1.2669   0.3487   0.1633   0.2576   0.2274   0.4460   0.2348   4.9564   1.7877   6.1680   1.7955 -1.211555 2.533702 
1 1 1   34    7   39 o   8.5096   0.8828   0.7784   0.1502   0.8090   0.2140   0.7486   0.2108   8.6823   1.2322   8.3369   1.2644 0.3453808 1.765515 
1 1 1   34    7   40 o   8.3861   0.8769   0.7718   0.1407   0.6027   0.1958   0.9526   0.2024   7.3006   1.3907   9.4716   1.0686 -2.170910 1.753828 
1 1 1   34    7   41 o   3.1972   1.0051  -0.0227   0.1294  -0.0146   0.1844  -0.0305   0.1817   3.2404   1.4347   3.1539   1.4081 0.8650231E-01 2.010221 
1 1 1   34    7   42 o   3.4938   1.0643   0.0308   0.1330   0.0928   0.2092  -0.0113   0.1724   3.8507   1.6136   3.1369   1.3883 0.7137825 2.128616 
1 1 1   34    7   43 o   8.4267   0.7392   0.7845   0.1214   0.6255   0.1772   0.9250   0.1666   7.5172   1.1789   9.3362   0.8921 -1.819003 1.478343 
1 1 1   34    7   44 o   2.8673   0.9158  -0.0342   0.1121  -0.0094   0.1662  -0.0550   0.1517   3.0187   1.3473   2.7160   1.2408 0.3026457 1.831591 
1 1 1   34    7   45 o   6.9087   0.7984   0.5365   0.1056   0.7149   0.1613   0.4028   0.1397   8.0209   1.0053   5.7965   1.2407 2.224362 1.596808 
1 1 1   34    7   46 o   5.3784   0.9640   0.3656   0.1036   0.4002   0.1542   0.3371   0.1399   5.5985   1.3833   5.1584   1.3432 0.4401164 1.928090 
1 1 1   34    7   47 o   3.1597   0.8657   0.0997   0.0779   0.0917   0.1057   0.1092   0.1153   3.0706   1.1958   3.2488   1.2520 -0.1782546 1.731321 
1 1 1   34    7   48 o   2.5714   0.7914   0.0152   0.0749   0.0099   0.0972   0.0228   0.1176   2.4404   1.0629   2.7025   1.1729 -0.2621171 1.582884 
1 1 1   34    7   49 o   2.6268   0.7713   0.0407   0.0664   0.0261   0.0887   0.0595   0.1002   2.4587   1.0414   2.7949   1.1380 -0.3361731 1.542536 
1 1 1   34    7   50 o   4.8717   0.5992   0.2568   0.0565   0.2113   0.0748   0.3172   0.0863   4.3214   0.8961   5.4220   0.7956 -1.100615 1.198318 
1 1 1   34    7   51 o   4.2529   0.6519   0.2084   0.0536   0.2261   0.0717   0.1861   0.0807   4.5117   0.8255   3.9941   1.0091 0.5176067 1.303732 
1 1 1   34    7   52 o   4.4716   0.5519   0.2161   0.0479   0.2046   0.0634   0.2314   0.0732   4.3821   0.7239   4.5610   0.8334 -0.1789203 1.103887 
1 1 1   34    7   53 o   2.0528   0.6356  -0.0066   0.0505  -0.0315   0.0708   0.0193   0.0722   1.8727   0.8530   2.2329   0.9425 -0.3602350 1.271146 
1 1 1   34    7   54 o   3.1106   0.6547   0.1096   0.0437   0.1069   0.0603   0.1125   0.0633   3.0750   0.9145   3.1463   0.9372 -0.7132649E-01 1.309435 
1 1 1   34    7   55 o   2.1331   0.6162   0.0243   0.0421   0.0420   0.0603   0.0075   0.0587   2.3011   0.9015   1.9651   0.8403 0.3360068 1.232376 
1 1 1   34    7   56 o   1.9928   0.6117   0.0011   0.0453  -0.0076   0.0643   0.0096   0.0640   1.9313   0.8521   2.0543   0.8777 -0.1229988 1.223325 
1 1 1   34    8    0 o   35.939   0.8990   13.007   0.9113   13.007   0.9113   13.007   0.9113   35.939   1.2714   35.939   1.2714 0.000000 0.000000 
1 1 1   34    8    1 o   30.448   0.8440   9.3255   0.5139   9.2038   0.7273   9.4468   0.7263   30.248   1.2021   30.648   1.1850 -0.3991699 1.687985 
1 1 1   34    8    2 o   30.050   0.8655   9.0846   0.5201   9.1680   0.7412   9.0037   0.7301   30.185   1.2277   29.914   1.2202 0.2705536 1.730975 
1 1 1   34    8    3 o   19.163   1.2663   3.7224   0.4838   3.3500   0.6766   4.1122   0.6922   18.172   1.8615   20.155   1.7172 -1.982836 2.532646 
1 1 1   34    8    4 o   59.741   0.6009   35.800   0.7179   35.638   1.0158   35.962   1.0147   59.606   0.8521   59.877   0.8474 -0.2709999 1.201711 
1 1 1   34    8    5 o   27.805   0.9522   7.8034   0.5287   7.5404   0.7610   8.0486   0.7349   27.345   1.3915   28.266   1.3001 -0.9215240 1.904309 
1 1 1   34    8    6 o   56.606   0.6073   32.155   0.6873   32.440   0.9622   31.858   0.9820   56.865   0.8460   56.347   0.8714 0.5178299 1.214521 
1 1 1   34    8    7 o   40.899   0.7253   16.882   0.5878   17.416   0.7871   16.210   0.8837   41.647   0.9449   40.150   1.1006 1.497665 1.450569 
1 1 1   34    8    8 o   31.802   0.8364   10.167   0.5265   10.091   0.6954   10.270   0.8061   31.677   1.0976   31.927   1.2624 -0.2504921 1.672847 
1 1 1   34    8    9 o   27.132   0.8856   7.3869   0.4794   6.7530   0.6561   8.1131   0.7023   25.886   1.2673   28.379   1.2374 -2.492430 1.771163 
1 1 1   34    8   10 o   38.143   0.7186   14.622   0.5481   14.509   0.7694   14.738   0.7811   37.995   1.0125   38.291   1.0199 -0.2963715 1.437133 
1 1 1   34    8   11 o   18.419   1.2751   3.4472   0.4659   2.8890   0.6447   4.0573   0.6740   16.840   1.9141   19.998   1.6850 -3.157949 2.550143 
1 1 1   34    8   12 o   14.076   1.5525   2.0285   0.4366   2.1591   0.6306   1.9082   0.6051   14.514   2.1723   13.637   2.2185 0.8765755 3.104906 
1 1 1   34    8   13 o   6.9790   2.0098   0.2062   0.4449   0.0376   0.6132   0.3937   0.6466   6.4004   2.7257   7.5576   2.9542 -1.157183 4.019539 
1 1 1   34    8   14 o   34.189   0.7330   11.764   0.5010   12.161   0.7100   11.370   0.7071   34.767   1.0211   33.611   1.0519 1.156029 1.466012 
1 1 1   34    8   15 o   13.079   1.6858   1.8065   0.4292   1.5454   0.6047   2.0716   0.6094   11.966   2.5995   14.191   2.1470 -2.225426 3.371504 
1 1 1   34    8   16 o   45.252   0.6120   20.578   0.5538   21.006   0.7863   20.157   0.7802   45.720   0.8600   44.784   0.8711 0.9357376 1.224061 
1 1 1   34    8   17 o   25.774   0.7827   6.6956   0.4033   6.4476   0.5621   6.9588   0.5790   25.282   1.1116   26.267   1.1021 -0.9851589 1.565319 
1 1 1   34    8   18 o   20.494   0.9146   4.2586   0.3743   4.3814   0.5197   4.1264   0.5395   20.810   1.2487   20.179   1.3367 0.6317577 1.829221 
1 1 1   34    8   19 o   23.499   0.7747   5.5691   0.3639   5.3261   0.5063   5.8288   0.5234   22.968   1.1021   24.030   1.0890 -1.062279 1.549410 
1 1 1   34    8   20 o   17.049   1.0070   2.9530   0.3429   2.7376   0.4772   3.1830   0.4930   16.401   1.4548   17.697   1.3928 -1.296677 2.014010 
1 1 1   34    8   21 o   8.0057   1.7841   0.6733   0.3190   0.6102   0.4399   0.7433   0.4633   7.6776   2.5004   8.3338   2.5456 -0.6561460 3.568233 
1 1 1   34    8   22 o   27.533   0.6917   7.6480   0.3806   7.5902   0.5273   7.7110   0.5500   27.429   0.9612   27.638   0.9949 -0.2087803 1.383440 
1 1 1   34    8   23 o   25.104   0.7059   6.3693   0.3542   6.1064   0.4994   6.6355   0.5025   24.578   1.0160   25.630   0.9802 -1.052273 1.411758 
1 1 1   34    8   24 o   6.7298   1.7131   0.3665   0.3164   0.0456   0.4459   0.6919   0.4491   5.4514   2.3230   8.0082   2.5186 -2.556835 3.426270 
1 1 1   34    8   25 o   15.710   0.9609   2.5267   0.3019   2.5388   0.4310   2.5150   0.4229   15.745   1.3686   15.676   1.3490 0.6871700E-01 1.921713 
1 1 1   34    8   26 o   7.8417   1.6685   0.6745   0.2843   0.7554   0.3981   0.5905   0.4061   8.2578   2.3171   7.4257   2.4015 0.8320851 3.337049 
1 1 1   34    8   27 o   7.5333   1.6364   0.6032   0.2727   0.4596   0.3660   0.7824   0.4088   6.6921   2.2806   8.3746   2.3474 -1.682494 3.272849 
1 1 1   34    8   28 o   12.112   1.0691   1.5256   0.2524   1.1186   0.3473   1.9814   0.3675   10.343   1.6790   13.881   1.3239 -3.537919 2.138170 
1 1 1   34    8   29 o   11.865   1.0630   1.4664   0.2511   1.4844   0.3407   1.4449   0.3715   11.969   1.4231   11.761   1.5793 0.2079859 2.125924 
1 1 1   34    8   30 o   12.726   0.9531   1.6958   0.2395   1.9130   0.3300   1.4544   0.3480   13.638   1.2100   11.813   1.4728 1.824992 1.906125 
1 1 1   34    8   31 o   11.272   0.9569   1.3179   0.2155   1.2689   0.2966   1.3727   0.3136   11.054   1.3416   11.490   1.3649 -0.4354954 1.913849 
1 1 1   34    8   32 o   21.444   0.5249   4.6645   0.2250   4.8007   0.3152   4.5231   0.3212   21.770   0.7239   21.117   0.7604 0.6527596 1.049888 
1 1 1   34    8   33 o   4.3407   1.2666   0.0608   0.1862  -0.0887   0.2611   0.2153   0.2656   3.7075   1.6704   4.9739   1.9046 -1.266451 2.533283 
1 1 1   34    8   34 o   3.8570   1.1984  -0.0193   0.1781  -0.0108   0.2513  -0.0278   0.2523   3.8839   1.7003   3.8300   1.6893 0.5390024E-01 2.396794 
1 1 1   34    8   35 o   5.9168   1.2808   0.3983   0.1658   0.3652   0.2308   0.4336   0.2383   5.6891   1.8076   6.1445   1.8149 -0.4554410 2.561553 
1 1 1   34    8   36 o   7.7654   1.0373   0.6726   0.1551   0.6803   0.2168   0.6646   0.2221   7.8254   1.4393   7.7053   1.4943 0.1200662 2.074698 
1 1 1   34    8   37 o   11.756   0.6362   1.4353   0.1494   1.4746   0.2087   1.3940   0.2140   11.933   0.8746   11.579   0.9242 0.3539534 1.272393 
1 1 1   34    8   38 o   7.6146   0.9391   0.6470   0.1373   0.4955   0.1931   0.8018   0.1952   6.5555   1.5038   8.6736   1.1252 -2.118181 1.878188 
1 1 1   34    8   39 o   4.6836   1.1006   0.2382   0.1267   0.1278   0.1777   0.3525   0.1808   3.9029   1.5423   5.4643   1.5706 -1.561416 2.201244 
1 1 1   34    8   40 o   8.3017   0.7210   0.7348   0.1197   0.7194   0.1688   0.7504   0.1697   8.2098   1.0280   8.3936   1.0111 -0.1837616 1.441918 
1 1 1   34    8   41 o   4.0819   1.0510   0.1784   0.1114   0.1771   0.1563   0.1797   0.1587   4.0689   1.4806   4.0948   1.4920 -0.2591276E-01 2.101958 
1 1 1   34    8   42 o   4.3298   0.9988   0.2094   0.1055   0.3235   0.1531   0.1061   0.1457   5.1620   1.4328   3.4975   1.3920 1.664437 1.997666 
1 1 1   34    8   43 o   4.2034   0.9294   0.2023   0.0945   0.3197   0.1353   0.0904   0.1321   5.1354   1.3123   3.2713   1.3165 1.864066 1.858818 
1 1 1   34    8   44 f   3.1876   0.9156   0.0786   0.0950   0.0077   0.1384   0.1419   0.1306   2.8091   1.2434   3.5660   1.3443 -0.7569845 1.831160 
1 1 1   34    8   45 o   4.9787   0.8940   0.3093   0.0892   0.2866   0.1342   0.3273   0.1193   4.7424   1.3499   5.2149   1.1725 -0.4725494 1.788016 
1 1 1   34    8   46 o   3.3794   0.8645   0.1168   0.0811   0.2003   0.1141   0.0314   0.1154   4.0265   1.2698   2.7323   1.1734 1.294158 1.728984 
1 1 1   34    8   47 o   5.3764   0.7077   0.3296   0.0740   0.2688   0.1030   0.3944   0.1064   4.7601   1.1028   5.9927   0.8874 -1.232641 1.415494 
1 1 1   34    8   48 o   3.0715   0.8382   0.0874   0.0711   0.0638   0.0899   0.1267   0.1162   2.7527   1.0942   3.3902   1.2699 -0.6374834 1.676307 
1 1 1   34    8   49 o   3.2869   0.7632   0.1221   0.0614   0.1711   0.0837   0.0648   0.0905   3.8088   1.0604   2.7651   1.0980 1.043764 1.526435 
1 1 1   34    8   50 o   2.6529   0.7377   0.0588   0.0574   0.0470   0.0783   0.0725   0.0845   2.5193   1.0134   2.7866   1.0722 -0.2672641 1.475311 
1 1 1   34    8   51 o   2.6332   0.7128   0.0627   0.0530   0.0781   0.0727   0.0452   0.0775   2.7694   1.0095   2.4969   1.0067 0.2724893 1.425673 
1 1 1   34    8   52 o   2.3991   0.6905   0.0378   0.0521   0.0334   0.0736   0.0422   0.0737   2.3620   0.9708   2.4361   0.9822 -0.7412672E-01 1.380967 
1 1 1   34    8   53 o   1.6815   0.5643  -0.0759   0.0515  -0.0891   0.0741  -0.0636   0.0717   1.6452   0.7886   1.7179   0.8073 -0.7269657E-01 1.128536 
1 1 1   34    8   54 o   2.5333   0.6335   0.0586   0.0417   0.0257   0.0560   0.0993   0.0623   2.0912   0.8509   2.9755   0.9386 -0.8842556 1.266927 
1 1 1   34    8   55 o   2.4623   0.6274   0.0599   0.0396   0.0555   0.0559   0.0643   0.0561   2.4097   0.8850   2.5149   0.8895 -0.1052110 1.254823 
1 1 1   34    9    0 o   4.5361   2.0645   0.0639   0.5884   0.0639   0.5884   0.0639   0.5884   4.5361   2.9196   4.5361   2.9196 0.000000 0.000000 
1 1 1   34    9    1 o   38.034   0.6658   14.531   0.5064   14.877   0.7199   14.192   0.7125   38.483   0.9354   37.584   0.9478 0.8982315 1.331683 
1 1 1   34    9    2 o   6.2785   1.8651  -0.0715   0.4239  -0.5178   0.5893   0.4069   0.6102   5.0834   2.3703   7.4736   2.8803 -2.390195 3.730248 
1 1 1   34    9    3 o   27.306   0.8401   7.5112   0.4585   7.8988   0.6528   7.1339   0.6440   28.005   1.1655   26.607   1.2103 1.397741 1.680267 
1 1 1   34    9    4 o   41.915   0.6314   17.634   0.5290   17.908   0.7630   17.380   0.7341   42.226   0.9034   41.603   0.8823 0.6228638 1.262791 
1 1 1   34    9    5 o   31.002   0.7651   9.6500   0.4739   9.1004   0.6531   10.261   0.6886   30.071   1.0859   31.933   1.0782 -1.861691 1.530278 
1 1 1   34    9    6 o   12.818   1.6813   1.7229   0.4198   1.4397   0.5825   2.0290   0.6056   11.572   2.5831   14.065   2.1529 -2.493811 3.362629 
1 1 1   34    9    7 o   15.495   1.4567   2.4503   0.4431   1.8693   0.6045   3.1252   0.6515   13.482   2.2417   17.507   1.8606 -4.025795 2.913309 
1 1 1   34    9    8 o   32.728   0.6997   10.759   0.4576   10.439   0.6320   11.111   0.6634   32.219   0.9808   33.236   0.9981 -1.017403 1.399351 
1 1 1   34    9    9 o   16.791   1.3369   2.9482   0.4333   3.1959   0.5603   2.5796   0.6835   17.744   1.5789   15.839   2.1577 1.904090 2.673726 
1 1 1   34    9   10 o   23.074   0.9203   5.3944   0.4218   5.5056   0.5681   5.2577   0.6298   23.355   1.2161   22.793   1.3815 0.5625210 1.840554 
1 1 1   34    9   11 o   29.414   0.7225   8.6869   0.4244   8.2093   0.5823   9.2282   0.6199   28.554   1.0196   30.273   1.0239 -1.719299 1.444929 
1 1 1   34    9   12 o   14.559   1.2869   2.1684   0.3747   2.1755   0.5257   2.1611   0.5341   14.587   1.8020   14.532   1.8377 0.5487442E-01 2.573793 
1 1 1   34    9   13 o   8.0340   1.9463   0.6306   0.3786   0.7504   0.5482   0.5214   0.5234   8.5266   2.7914   7.5414   2.7131 0.9851384 3.892653 
1 1 1   34    9   14 o   28.296   0.7335   8.0679   0.4148   8.1643   0.6006   7.9800   0.5735   28.454   1.0553   28.139   1.0190 0.3149300 1.467010 
1 1 1   34    9   15 o   21.019   0.9283   4.4735   0.3883   5.1073   0.5607   3.8897   0.5382   22.462   1.2482   19.577   1.3745 2.884890 1.856669 
1 1 1   34    9   16 o   41.636   0.5897   17.428   0.4909   16.845   0.6874   18.035   0.7012   40.924   0.8399   42.347   0.8279 -1.423862 1.179338 
1 1 1   34    9   17 o   13.746   1.4161   1.9943   0.3731   2.4126   0.5307   1.5854   0.5247   15.335   1.7304   12.157   2.2422 3.177668 2.832258 
1 1 1   34    9   18 o   19.101   1.0043   3.7028   0.3830   4.0047   0.5602   3.4378   0.5247   19.832   1.4124   18.371   1.4282 1.460732 2.008674 
1 1 1   34    9   19 o   20.262   0.9300   4.1280   0.3739   4.5443   0.5742   3.8214   0.4927   21.128   1.3588   19.396   1.2701 1.731697 1.859970 
1 1 1   34    9   20 o   10.798   1.6113   1.2709   0.3370   1.2266   0.4744   1.3160   0.4789   10.594   2.3032   11.001   2.2540 -0.4071083 3.222645 
1 1 1   34    9   21 o   17.774   0.9453   3.2263   0.3358   3.3431   0.4738   3.1084   0.4761   18.104   1.3085   17.443   1.3646 0.6618156 1.890614 
1 1 1   34    9   22 o   24.849   0.6923   6.2506   0.3440   6.3185   0.4846   6.1815   0.4884   24.988   0.9697   24.710   0.9883 0.2779369 1.384580 
1 1 1   34    9   23 o   24.800   0.6427   6.2287   0.3180   6.3705   0.4377   6.0701   0.4628   25.111   0.8715   24.490   0.9449 0.6211395 1.285434 
1 1 1   34    9   24 o   5.4331   1.5888   0.1282   0.2824   0.1924   0.3827   0.0515   0.4184   5.5842   2.2432   5.2820   2.2505 0.3022099 3.177555 
1 1 1   34    9   25 o   5.6286   1.5767   0.1880   0.2775   0.3802   0.3680  -0.0654   0.4224   6.3060   2.2742   4.9511   2.1845 1.354833 3.153461 
1 1 1   34    9   26 o   6.1268   1.5623   0.3520   0.2521   0.4861   0.3428   0.1942   0.3720   6.7486   2.2073   5.5049   2.2115 1.243713 3.124592 
1 1 1   34    9   27 o   5.1610   1.4615   0.1415   0.2395   0.3133   0.3275  -0.0560   0.3511   5.8120   2.1406   4.5100   1.9905 1.301988 2.923069 
1 1 1   34    9   28 o   10.451   1.1223   1.1697   0.2269   1.2772   0.3114   1.0479   0.3314   11.086   1.4044   9.8161   1.7509 1.270043 2.244548 
1 1 1   34    9   29 o   12.076   0.8744   1.5092   0.2105   1.3747   0.2969   1.6451   0.2986   11.517   1.2891   12.634   1.1816 -1.117076 1.748739 
1 1 1   34    9   30 o   16.495   0.6095   2.7719   0.2011   2.8062   0.2854   2.7382   0.2834   16.597   0.8598   16.393   0.8642 0.2038803 1.219069 
1 1 1   34    9   31 o   4.8329   1.3934   0.1496   0.2122   0.0175   0.3577   0.2214   0.2636   4.6706   2.0368   4.9952   1.9020 -0.3245087 2.786735 
1 1 1   34    9   32 o   5.0342   1.2876   0.2381   0.1733   0.3628   0.2440   0.1113   0.2461   5.7194   1.8621   4.3490   1.7788 1.370358 2.575239 
1 1 1   34    9   33 o   10.712   0.7802   1.1978   0.1670   1.2096   0.2315   1.1850   0.2410   10.778   1.0739   10.645   1.1322 0.1335974 1.560445 
1 1 1   34    9   34 o   4.5024   1.2884   0.1460   0.1816   0.2006   0.2357   0.0664   0.2847   4.6776   1.7934   4.3273   1.8504 0.3502736 2.576863 
1 1 1   34    9   35 o   5.2253   1.1741   0.3001   0.1474   0.4469   0.2070   0.1490   0.2100   6.1991   1.6431   4.2515   1.6776 1.947591 2.348241 
1 1 1   34    9   36 o   3.2348   1.0259  -0.0459   0.1378  -0.0453   0.1966  -0.0466   0.1931   3.2518   1.4579   3.2178   1.4437 0.3399849E-01 2.051712 
1 1 1   34    9   37 o   7.3522   0.9242   0.5984   0.1329   0.5540   0.1845   0.6464   0.1917   6.9934   1.3679   7.7111   1.2431 -0.7176323 1.848338 
1 1 1   34    9   38 o   9.2014   0.6606   0.8922   0.1215   0.8766   0.1701   0.9085   0.1737   9.1198   0.9328   9.2831   0.9356 -0.1633234 1.321176 
1 1 1   34    9   39 o   3.9123   1.0512   0.1499   0.1138   0.1615   0.1591   0.1377   0.1627   3.9838   1.4873   3.8408   1.4860 0.1430488 2.102469 
1 1 1   34    9   40 o   2.9869   0.9272   0.0021   0.1070  -0.0174   0.1527   0.0208   0.1500   2.9094   1.2951   3.0645   1.3274 -0.1551106 1.854492 
1 1 1   34    9   41 o   2.6664   0.8537  -0.0419   0.0985   0.0029   0.1404  -0.0853   0.1382   2.8618   1.2614   2.4711   1.1506 0.3906910 1.707334 
1 1 1   34    9   42 o   2.7684   0.8595  -0.0046   0.0939   0.0667   0.1353  -0.0707   0.1303   3.1183   1.3017   2.4185   1.1226 0.6997850 1.718910 
1 1 1   34    9   43 o   5.5532   0.7807   0.3611   0.0850   0.3058   0.1198   0.4172   0.1206   5.0083   1.2082   6.0981   0.9890 -1.089839 1.561374 
1 1 1   34    9   44 o   3.4927   0.8864   0.1365   0.0809   0.0862   0.1139   0.1877   0.1149   3.0760   1.2288   3.9095   1.2778 -0.8335147 1.772762 
1 1 1   34    9   45 o   6.0652   0.6038   0.4009   0.0732   0.3802   0.1018   0.4230   0.1053   5.8977   0.8632   6.2328   0.8444 -0.3351002 1.207558 
1 1 1   34    9   46 o   2.5542   0.7764   0.0219   0.0715   0.0311   0.1030   0.0133   0.0994   2.6255   1.1174   2.4829   1.0781 0.1425929 1.552760 
1 1 1   34    9   47 o   2.0981   0.6911  -0.0595   0.0691  -0.0528   0.0884  -0.0701   0.1107   2.0034   0.9279   2.1928   1.0244 -0.1893556 1.382179 
1 1 1   34    9   48 o   2.3781   0.7203  -0.0002   0.0645  -0.0653   0.0910   0.0655   0.0915   1.9783   0.9259   2.7780   1.1037 -0.7997173 1.440640 
1 1 1   34    9   49 o   6.8373   0.3545   0.5065   0.0446   0.5569   0.0552   0.4117   0.0757   7.3989   0.3729   6.2757   0.6031 1.123268 0.7090711 
1 1 1   34    9   50 o   2.5363   0.6943   0.0560   0.0501   0.0608   0.0684   0.0504   0.0737   2.5642   0.9709   2.5085   0.9927 0.5566692E-01 1.388567 
1 1 1   34    9   51 o   4.1362   0.5460   0.1892   0.0436   0.2108   0.0591   0.1634   0.0647   4.4708   0.6610   3.8016   0.8692 0.6691606 1.091956 
1 1 1   34    9   52 o   2.4281   0.6500   0.0532   0.0433   0.0540   0.0599   0.0524   0.0628   2.4248   0.9109   2.4314   0.9275 -0.6678104E-02 1.299952 
1 1 1   34    9   53 o   2.1253   0.5901   0.0191   0.0408   0.0694   0.0570  -0.0337   0.0584   2.5830   0.8987   1.6675   0.7650 0.9155526 1.180240 
1 1 1   34    9   54 o   4.5483   0.3040   0.2006   0.0236   0.1909   0.0268   0.2336   0.0498   4.3438   0.3090   4.7528   0.5236 -0.4090247 0.6080070 
1 1 1   34   10    0 o   12.296   1.7374   1.7024   0.5369   1.7024   0.5369   1.7024   0.5369   12.296   2.4571   12.296   2.4571 0.000000 0.000000 
1 1 1   34   10    1 o   14.500   1.3379   2.1622   0.3841   1.8006   0.5382   2.5375   0.5483   13.232   2.0337   15.767   1.7389 -2.534814 2.675754 
1 1 1   34   10    2 o   10.964   1.7607   1.3024   0.3780   1.4450   0.5330   1.1580   0.5361   11.602   2.3788   10.327   2.5964 1.275604 3.521357 
1 1 1   34   10    3 o   22.290   0.8897   5.0242   0.3966   4.9385   0.5635   5.1083   0.5581   22.098   1.2751   22.481   1.2413 -0.3831654 1.779494 
1 1 1   34   10    4 o   19.322   1.0228   3.8033   0.3932   3.3795   0.5583   4.2202   0.5537   18.233   1.5311   20.411   1.3564 -2.177687 2.045508 
1 1 1   34   10    5 o   20.058   0.9804   4.0941   0.3917   4.3923   0.5453   3.7760   0.5632   20.830   1.3089   19.285   1.4601 1.545088 1.960845 
1 1 1   34   10    6 o   12.678   1.6330   1.6996   0.4013   1.6652   0.6054   1.7266   0.5359   12.417   2.5254   12.939   2.0709 -0.5219564 3.265931 
1 1 1   34   10    7 o   17.316   1.1479   3.0691   0.3934   3.1479   0.5245   2.9677   0.5950   17.597   1.4903   17.034   1.7463 0.5627270 2.295773 
1 1 1   34   10    8 o   5.3744   1.6802  -0.1233   0.3558  -0.1169   0.4975  -0.1299   0.5090   5.3581   2.3665   5.3906   2.3857 -0.3254223E-01 3.360321 
1 1 1   34   10    9 o   17.476   1.0834   3.0857   0.3771   2.8383   0.5059   3.3950   0.5656   16.698   1.5148   18.255   1.5493 -1.557108 2.166739 
1 1 1   34   10   10 o   18.187   1.0179   3.3674   0.3697   3.4718   0.5143   3.2559   0.5319   18.489   1.3907   17.886   1.4869 0.6037331 2.035893 
1 1 1   34   10   11 o   23.754   0.7631   5.7060   0.3619   5.8941   0.5025   5.5032   0.5216   24.170   1.0394   23.338   1.1175 0.8313179 1.526179 
1 1 1   34   10   12 o   21.959   0.8036   4.8883   0.3519   5.1018   0.4862   4.6536   0.5098   22.475   1.0818   21.443   1.1887 1.031975 1.607276 
1 1 1   34   10   13 o   20.639   0.8252   4.3165   0.3402   4.4455   0.4740   4.1794   0.4886   20.965   1.1303   20.313   1.2026 0.6522846 1.650396 
1 1 1   34   10   14 o   7.8438   1.7635   0.6159   0.3296   0.9337   0.4683   0.3039   0.4640   9.2386   2.4813   6.4491   2.5064 2.789466 3.526900 
1 1 1   34   10   15 o   23.054   0.8078   5.3997   0.3713   5.0272   0.5331   5.7503   0.5173   22.265   1.1972   23.843   1.0848 -1.577316 1.615633 
1 1 1   34   10   16 o   23.300   0.7922   5.4913   0.3678   5.6006   0.5466   5.4009   0.4971   23.500   1.1631   23.100   1.0759 0.3993874 1.584422 
1 1 1   34   10   17 f   24.025   0.8232   5.8725   0.3941   5.6984   0.5773   6.0246   0.5394   23.674   1.2192   24.377   1.1064 -0.7038136 1.646388 
1 1 1   34   10   18 f   21.047   0.8919   4.5169   0.3753   4.4443   0.5350   4.5871   0.5266   20.874   1.2816   21.219   1.2407 -0.3456993 1.783800 
1 1 1   34   10   19 o   18.825   1.0271   3.6208   0.3849   3.4419   0.5154   3.8464   0.5787   18.318   1.4068   19.332   1.4968 -1.014370 2.054150 
1 1 1   34   10   20 o   16.702   1.0958   2.9199   0.3607   3.3068   0.4953   2.4831   0.5263   17.952   1.3796   15.453   1.7028 2.498445 2.191558 
1 1 1   34   10   21 o   17.568   0.9781   3.1446   0.3421   2.8910   0.4579   3.4651   0.5146   16.779   1.3644   18.356   1.4017 -1.577316 1.956110 
1 1 1   34   10   22 o   12.011   1.2659   1.5680   0.2863   1.7295   0.3753   1.3431   0.4429   12.944   1.4496   11.079   2.0757 1.864920 2.531780 
1 1 1   34   10   23 o   9.2280   1.4525   0.9370   0.2604   0.8762   0.3513   1.0113   0.3881   8.9045   2.0187   9.5515   2.0889 -0.6469269 2.904959 
1 1 1   34   10   24 o   13.896   0.8363   1.9786   0.2321   1.8349   0.3241   2.1299   0.3325   13.370   1.2121   14.423   1.1525 -1.052835 1.672586 
1 1 1   34   10   25 o   10.755   1.0289   1.2150   0.2191   1.3452   0.3017   1.0698   0.3185   11.407   1.3226   10.103   1.5765 1.303905 2.057800 
1 1 1   34   10   26 o   7.8625   1.3397   0.6887   0.2085   0.6405   0.2946   0.7371   0.2950   7.5705   1.9376   8.1546   1.8507 -0.5840507 2.679428 
1 1 1   34   10   27 o   4.4929   1.3242   0.0638   0.2005  -0.0413   0.2777   0.1781   0.2898   4.0221   1.7734   4.9637   1.9669 -0.9416022 2.648310 
1 1 1   34   10   28 o   7.6574   1.2815   0.6601   0.1934   0.6625   0.2737   0.6577   0.2734   7.6722   1.8109   7.6427   1.8136 0.2950382E-01 2.562934 
1 1 1   34   10   29 o   4.3904   1.2726   0.0927   0.1825   0.1971   0.2583  -0.0113   0.2579   4.8389   1.8722   3.9419   1.7241 0.8970609 2.545114 
1 1 1   34   10   30 o   9.3891   1.0723   0.9598   0.1922   0.9537   0.3025   0.9639   0.2489   9.2238   1.7038   9.5545   1.3023 -0.3306952 2.144512 
1 1 1   34   10   31 o   8.8989   0.9626   0.8420   0.1708   0.9346   0.2495   0.7603   0.2344   9.3699   1.3314   8.4280   1.3905 0.9418097 1.925119 
1 1 1   34   10   32 o   3.8680   1.1574   0.0329   0.1590  -0.0782   0.2245   0.1447   0.2251   3.3994   1.5392   4.3366   1.7288 -0.9371510 2.314759 
1 1 1   34   10   33 o   5.5318   1.2472   0.3537   0.1547   0.3511   0.2052   0.3570   0.2353   5.5103   1.6964   5.5534   1.8287 -0.4307175E-01 2.494355 
1 1 1   34   10   34 o   3.5667   1.0803   0.0168   0.1423  -0.0855   0.2063   0.1097   0.1966   3.1909   1.4542   3.9426   1.5979 -0.7517042 2.160517 
1 1 1   34   10   35 o   5.8985   1.1123   0.4150   0.1347   0.4649   0.1808   0.3528   0.2018   6.3474   1.4548   5.4497   1.6831 0.8977704 2.224690 
1 1 1   34   10   36 o   7.2513   0.8762   0.5821   0.1230   0.4860   0.1710   0.6853   0.1772   6.5198   1.3560   7.9827   1.1099 -1.462906 1.752316 
1 1 1   34   10   37 o   3.8005   1.0610   0.1199   0.1200   0.0741   0.1651   0.1712   0.1746   3.4903   1.4463   4.1107   1.5529 -0.6204357 2.122067 
1 1 1   34   10   38 o   8.1402   0.6597   0.7075   0.1067   0.8094   0.1524   0.6097   0.1493   8.7482   0.8712   7.5323   0.9910 1.215905 1.319484 
1 1 1   34   10   39 o   6.0080   0.8228   0.4094   0.0968   0.4643   0.1392   0.3581   0.1347   6.4900   1.0724   5.5261   1.2482 0.9639115 1.645624 
1 1 1   34   10   40 o   10.859   0.4396   1.2260   0.0953   1.2122   0.1308   1.2416   0.1392   10.806   0.6051   10.913   0.6379 -0.1075554 0.8792416 
1 1 1   34   10   41 o   3.9013   0.9270   0.1861   0.0865   0.1528   0.1242   0.2175   0.1204   3.6237   1.3199   4.1789   1.3020 -0.5552504 1.854036 
1 1 1   34   10   42 o   3.0441   0.8552   0.0727   0.0816   0.1403   0.1157   0.0059   0.1150   3.4983   1.2738   2.5899   1.1416 0.9084284 1.710479 
1 1 1   34   10   43 o   6.6427   0.5529   0.4751   0.0734   0.4823   0.1024   0.4675   0.1052   6.7051   0.7636   6.5802   0.7997 0.1249681 1.105746 
1 1 1   34   10   44 o   4.4666   0.8072   0.2403   0.0721   0.2450   0.0957   0.2343   0.1095   4.5604   1.0671   4.3728   1.2114 0.1875844 1.614351 
1 1 1   34   10   45 o   3.1046   0.7997   0.1035   0.0645   0.1021   0.0907   0.1048   0.0917   3.0901   1.1274   3.1191   1.1346 -0.2896976E-01 1.599477 
1 1 1   34   10   46 o   4.9268   0.6633   0.2826   0.0622   0.3266   0.0819   0.2227   0.0955   5.5290   0.7404   4.3247   1.1007 1.204291 1.326593 
1 1 1   34   10   47 o   3.6793   0.7170   0.1582   0.0584   0.2270   0.0814   0.0854   0.0838   4.4562   0.9428   2.9024   1.0805 1.553787 1.433993 
1 1 1   34   10   48 o   4.1029   0.6826   0.1864   0.0541   0.1555   0.0687   0.2371   0.0878   3.6800   0.9322   4.5258   0.9974 -0.8458090 1.365158 
1 1 1   34   10   49 o   3.6752   0.6957   0.1578   0.0557   0.2241   0.0775   0.0871   0.0801   4.4511   0.9022   2.8993   1.0593 1.551849 1.391407 
1 1 1   34   10   50 o   2.1259   0.6474   0.0027   0.0515  -0.0360   0.0780   0.0327   0.0686   1.9502   0.8904   2.3016   0.9400 -0.3514755 1.294790 
1 1 1   34   10   51 f   2.7170   0.6099   0.0693   0.0422   0.0098   0.0580   0.1361   0.0615   1.9741   0.8393   3.4599   0.8851 -1.485882 1.219760 
1 1 1   34   10   52 o   2.2386   0.6050   0.0403   0.0384   0.0224   0.0535   0.0594   0.0552   2.0267   0.8292   2.4505   0.8811 -0.4238460 1.209912 
1 1 1   34   10   53 o   2.3703   0.5488   0.0394   0.0375  -0.0353   0.0532   0.1131   0.0528   1.5683   0.7239   3.1723   0.8251 -1.603978 1.097653 
1 1 1   34   11    0 o   17.664   1.0022   3.2062   0.4944   3.2062   0.4944   3.2062   0.4944   17.664   1.4173   17.664   1.4173 0.000000 0.000000 
1 1 1   34   11    1 o   9.5131   1.7200   0.9758   0.3391   1.3451   0.4895   0.6353   0.4701   11.171   2.2699   7.8549   2.5847 3.316369 3.439990 
1 1 1   34   11    2 o   6.7435   1.8189   0.3578   0.3413   0.4170   0.4787   0.2965   0.4869   6.9556   2.5831   6.5314   2.5614 0.4241734 3.637788 
1 1 1   34   11    3 o   20.536   0.8680   4.2756   0.3562   4.1121   0.5066   4.4355   0.5010   20.141   1.2576   20.931   1.1967 -0.7903786 1.735979 
1 1 1   34   11    4 o   8.1311   1.8253   0.6927   0.3370   0.5613   0.4789   0.8215   0.4742   7.5438   2.6066   8.7184   2.5558 -1.174650 3.650567 
1 1 1   34   11    5 o   15.820   1.1218   2.5605   0.3531   2.9004   0.5059   2.2376   0.4931   16.863   1.5002   14.777   1.6684 2.085689 2.243658 
1 1 1   34   11    6 o   32.353   0.6107   10.528   0.3950   10.204   0.5490   10.877   0.5687   31.836   0.8622   32.869   0.8651 -1.032688 1.221369 
1 1 1   34   11    7 o   12.130   1.5169   1.5433   0.3577   1.2866   0.4840   1.8519   0.5308   10.894   2.2938   13.367   1.9855 -2.473536 3.033746 
1 1 1   34   11    8 o   20.900   0.8345   4.4240   0.3487   4.3444   0.4870   4.5078   0.4996   20.708   1.1759   21.092   1.1844 -0.3838596 1.668967 
1 1 1   34   11    9 o   22.168   0.8183   4.9723   0.3626   4.7619   0.5029   5.2002   0.5232   21.679   1.1598   22.656   1.1547 -0.9770718 1.636576 
1 1 1   34   11   10 o   18.037   1.0294   3.3128   0.3647   3.2672   0.4721   3.3802   0.5745   17.918   1.3174   18.155   1.5822 -0.2374191 2.058821 
1 1 1   34   11   11 o   19.786   0.8520   3.9766   0.3367   3.7053   0.4730   4.2551   0.4793   19.093   1.2388   20.479   1.1702 -1.385338 1.704069 
1 1 1   34   11   12 o   26.210   0.6548   6.9284   0.3430   6.5737   0.4773   7.3072   0.4932   25.514   0.9353   26.905   0.9165 -1.391117 1.309511 
1 1 1   34   11   13 o   15.838   0.9859   2.5625   0.3120   2.4435   0.4324   2.6919   0.4508   15.453   1.3989   16.222   1.3895 -0.7689390 1.971745 
1 1 1   34   11   14 o   20.316   0.8647   4.1633   0.3471   3.9524   0.4521   4.4659   0.5416   19.719   1.1464   20.914   1.2950 -1.194996 1.729496 
1 1 1   34   11   15 o   21.922   0.7901   4.8914   0.3435   4.9379   0.4584   4.8318   0.5187   22.065   1.0387   21.779   1.1908 0.2860355 1.580184 
1 1 1   34   11   16 o   19.680   0.8410   3.9338   0.3279   3.8467   0.4327   4.0512   0.5024   19.449   1.1125   19.911   1.2616 -0.4628048 1.682077 
1 1 1   34   11   17 o   22.495   0.7468   5.1866   0.3317   5.4911   0.4437   4.8008   0.4994   23.283   0.9528   21.707   1.1503 1.575964 1.493599 
1 1 1   34   11   18 o   19.735   0.8445   3.9180   0.3304   3.2971   0.4399   4.7216   0.5004   17.957   1.2248   21.512   1.1631 -3.554977 1.689088 
1 1 1   34   11   19 o   6.8894   1.6395   0.4630   0.2803   0.7288   0.4074   0.2240   0.3862   8.0778   2.3692   5.7009   2.2670 2.376884 3.279084 
1 1 1   34   11   20 o   4.4556   1.4032  -0.1277   0.2563   0.0420   0.3742  -0.2776   0.3517   4.9703   2.1233   3.9409   1.8351 1.029413 2.806400 
1 1 1   34   11   21 o   27.325   0.5107   7.5179   0.2777   7.3485   0.3725   7.7298   0.4166   26.991   0.6900   27.660   0.7531 -0.6687984 1.021441 
1 1 1   34   11   22 o   21.223   0.6151   4.5669   0.2609   4.7922   0.3741   4.3536   0.3641   21.735   0.8607   20.711   0.8790 1.024744 1.230214 
1 1 1   34   11   23 o   20.371   0.6120   4.2194   0.2490   4.0708   0.3573   4.3598   0.3473   20.012   0.8926   20.730   0.8376 -0.7183208 1.224057 
1 1 1   34   11   24 o   8.0140   1.3686   0.7239   0.2168   0.6852   0.3173   0.7577   0.2969   7.7800   2.0211   8.2481   1.8459 -0.4681592 2.737184 
1 1 1   34   11   25 o   25.261   0.4432   6.4450   0.2239   6.3819   0.3146   6.5097   0.3188   25.137   0.6257   25.386   0.6279 -0.2495289 0.8864304 
1 1 1   34   11   26 o   13.033   0.7368   1.7500   0.1919   1.6504   0.2671   1.8562   0.2758   12.644   1.0562   13.421   1.0276 -0.7765684 1.473594 
1 1 1   34   11   27 o   4.5196   1.2840   0.1404   0.1774   0.1213   0.2459   0.1610   0.2562   4.3970   1.7849   4.6422   1.8462 -0.2451839 2.567989 
1 1 1   34   11   28 o   10.551   0.8257   1.1693   0.1727   1.3555   0.2460   0.9885   0.2424   11.417   1.0774   9.6853   1.2515 1.731600 1.651396 
1 1 1   34   11   29 o   4.0879   1.2062   0.0793   0.1644   0.0593   0.2320   0.0995   0.2329   3.9949   1.6878   4.1809   1.7237 -0.1860058 2.412419 
1 1 1   34   11   30 o   9.2577   0.8536   0.9094   0.1579   0.8634   0.2208   0.9577   0.2260   9.0096   1.2251   9.5057   1.1890 -0.4960623 1.707240 
1 1 1   34   11   31 o   17.772   0.4332   3.2134   0.1540   3.2986   0.2191   3.1303   0.2164   18.007   0.6083   17.537   0.6171 0.4698391 0.8664663 
1 1 1   34   11   32 o   4.3158   1.1964   0.1641   0.1508   0.1405   0.2119   0.1883   0.2147   4.1826   1.6737   4.4491   1.7100 -0.2664666 2.392756 
1 1 1   34   11   33 o   6.2484   1.0530   0.4555   0.1305   0.5301   0.1842   0.3803   0.1849   6.8187   1.3985   5.6782   1.5746 1.140484 2.105954 
1 1 1   34   11   34 o   3.7060   1.0679   0.0935   0.1255   0.0527   0.1764   0.1355   0.1786   3.4767   1.4705   3.9352   1.5491 -0.4585297 2.135893 
1 1 1   34   11   35 o   8.3990   0.7461   0.7712   0.1226   0.8733   0.1660   0.6487   0.1819   9.0949   0.9126   7.7030   1.1807 1.391949 1.492285 
1 1 1   34   11   36 o   6.6829   0.8500   0.5043   0.1096   0.3883   0.1531   0.6262   0.1569   5.7511   1.3523   7.6147   1.0303 -1.863591 1.700079 
1 1 1   34   11   37 o   3.3239   0.9526   0.0762   0.1015   0.0113   0.1439   0.1405   0.1432   2.9453   1.2879   3.7025   1.4040 -0.7572196 1.905290 
1 1 1   34   11   38 o   5.5067   0.8755   0.3613   0.0943   0.4011   0.1331   0.3212   0.1336   5.8623   1.1768   5.1511   1.2965 0.7111802 1.750938 
1 1 1   34   11   39 o   3.2446   0.8993   0.0947   0.0885   0.0307   0.1269   0.1554   0.1235   2.8344   1.2242   3.6549   1.3177 -0.8204892 1.798628 
1 1 1   34   11   40 o   8.0005   0.5137   0.6812   0.0821   0.7255   0.1185   0.6402   0.1139   8.2566   0.7176   7.7444   0.7351 0.5121727 1.027320 
1 1 1   34   11   41 o   2.3757   0.7679  -0.0395   0.0815  -0.0294   0.1191  -0.0484   0.1119   2.4548   1.1151   2.2966   1.0559 0.1582189 1.535712 
1 1 1   34   11   42 o   3.5647   0.8380   0.1489   0.0716   0.1889   0.0999   0.1067   0.1026   3.9509   1.1773   3.1785   1.1929 0.7724209 1.676013 
1 1 1   34   11   43 f   6.4003   0.5106   0.4360   0.0653   0.4175   0.0912   0.4555   0.0936   6.2572   0.7289   6.5435   0.7152 -0.2863817 1.021143 
1 1 1   34   11   44 o   3.7362   0.7936   0.1689   0.0659   0.2026   0.0874   0.1243   0.1004   4.1484   1.0515   3.3239   1.1890 0.8244205 1.587296 
1 1 1   34   11   45 o   2.7469   0.7667   0.0649   0.0619   0.0611   0.0850   0.0693   0.0905   2.6929   1.0657   2.8009   1.1027 -0.1079979 1.533476 
1 1 1   34   11   46 o   3.0063   0.7503   0.0980   0.0563   0.0964   0.0776   0.0998   0.0818   2.9804   1.0474   3.0322   1.0747 -0.5179667E-01 1.500646 
1 1 1   34   11   47 o   3.7366   0.6830   0.1593   0.0515   0.1352   0.0693   0.1892   0.0770   3.4232   0.9683   4.0500   0.9634 -0.6267445 1.365905 
1 1 1   34   11   48 o   2.7924   0.6875   0.0782   0.0499   0.1209   0.0697   0.0334   0.0714   3.2460   0.9865   2.3388   0.9579 0.9072559 1.375020 
1 1 1   34   11   49 o   2.3500   0.6661   0.0397   0.0475   0.0435   0.0637   0.0349   0.0713   2.3504   0.9250   2.3496   0.9588 0.8342266E-03 1.332259 
1 1 1   34   11   50 o   2.3448   0.6497   0.0411   0.0453   0.0643   0.0638   0.0174   0.0643   2.5677   0.9446   2.1219   0.8921 0.4457557 1.299313 
1 1 1   34   11   51 o   3.9888   0.4812   0.1689   0.0372   0.2068   0.0553   0.1376   0.0502   4.4420   0.6221   3.5355   0.7343 0.9065397 0.9624007 
1 1 1   34   12    0 o   37.029   0.5113   13.768   0.5351   13.768   0.5351   13.768   0.5351   37.029   0.7231   37.029   0.7231 0.000000 0.000000 
1 1 1   34   12    1 o   6.5297   1.7129   0.3699   0.3001   0.2850   0.4224   0.4564   0.4265   6.1653   2.3923   6.8942   2.4521 -0.7289166 3.425777 
1 1 1   34   12    2 o   16.383   0.9451   2.7390   0.3096   2.7414   0.4324   2.7366   0.4434   16.395   1.3188   16.371   1.3541 0.2321243E-01 1.890162 
1 1 1   34   12    3 o   10.744   1.4806   1.2272   0.3111   1.5158   0.4563   0.9764   0.4253   12.064   1.8913   9.4232   2.2786 2.641135 2.961299 
1 1 1   34   12    4 o   6.7640   1.7824   0.4018   0.3204   0.4361   0.4889   0.3759   0.4241   6.9921   2.6078   6.5360   2.4306 0.4560261 3.564883 
1 1 1   34   12    5 o   11.482   1.3779   1.3990   0.3084   1.5424   0.4381   1.2581   0.4342   12.185   1.7978   10.779   2.0887 1.405985 2.755847 
1 1 1   34   12    6 o   12.699   1.2342   1.6762   0.3125   1.5271   0.4420   1.8251   0.4418   12.113   1.8245   13.286   1.6627 -1.173598 2.468449 
1 1 1   34   12    7 o   24.265   0.7350   5.9187   0.3551   5.4546   0.4752   6.5051   0.5342   23.203   1.0240   25.328   1.0545 -2.125946 1.469920 
1 1 1   34   12    8 o   9.8313   1.6011   1.0671   0.3078   1.0671   0.4182   1.0671   0.4547   9.8577   2.1791   9.8049   2.3463 0.5274868E-01 3.202188 
1 1 1   34   12    9 o   5.5867   1.6232   0.0996   0.3061   0.3363   0.4167  -0.1775   0.4510   6.3173   2.3954   4.8562   2.1911 1.461099 3.246388 
1 1 1   34   12   10 o   19.622   0.8180   3.9468   0.3161   4.0908   0.4170   3.7524   0.4845   20.079   1.0385   19.164   1.2640 0.9149666 1.635922 
1 1 1   34   12   11 o   6.3724   1.7703   0.2478   0.3185   0.1081   0.3922   0.5186   0.5460   5.3329   2.2204   7.4119   2.7577 -2.078935 3.540504 
1 1 1   34   12   12 o   27.074   0.6597   7.3877   0.3529   7.2107   0.4620   7.6357   0.5467   26.710   0.8649   27.438   0.9963 -0.7284050 1.319336 
1 1 1   34   12   13 o   5.9033   1.6516   0.2434   0.2921   0.3491   0.3757   0.0819   0.4644   6.1987   2.2912   5.6078   2.3795 0.5909123 3.303216 
1 1 1   34   12   14 o   18.119   0.8068   3.3302   0.2898   3.2134   0.3824   3.4877   0.4442   17.768   1.0761   18.470   1.2025 -0.7025318 1.613679 
1 1 1   34   12   15 o   12.858   1.0115   1.6985   0.2593   1.5259   0.3529   1.9008   0.3821   12.146   1.4528   13.570   1.4079 -1.423937 2.023057 
1 1 1   34   12   16 o   7.8033   1.5028   0.6652   0.2446   0.4940   0.3319   0.8688   0.3620   6.7703   2.1692   8.8364   2.0804 -2.066123 3.005550 
1 1 1   34   12   17 o   5.8097   1.5220   0.3084   0.2353   0.3315   0.3203   0.2813   0.3468   5.8807   2.1218   5.7386   2.1826 0.1421070 3.043926 
1 1 1   34   12   18 o   15.621   0.7404   2.5071   0.2294   2.8447   0.3222   2.1601   0.3266   16.719   0.9636   14.523   1.1245 2.195836 1.480850 
1 1 1   34   12   19 o   25.818   0.4767   6.7198   0.2459   6.5917   0.3385   6.8628   0.3577   25.562   0.6622   26.074   0.6859 -0.5119781 0.9534015 
1 1 1   34   12   20 o   16.809   0.6562   2.8843   0.2201   3.0360   0.3066   2.7231   0.3160   17.279   0.8873   16.339   0.9671 0.9398346 1.312434 
1 1 1   34   12   21 o   12.566   0.8808   1.6382   0.2184   1.9923   0.3159   1.3140   0.3023   13.906   1.1360   11.227   1.3464 2.679132 1.761587 
1 1 1   34   12   22 o   18.859   0.5756   3.6192   0.2168   3.5991   0.3142   3.6374   0.2996   18.800   0.8357   18.917   0.7918 -0.1169739 1.151245 
1 1 1   34   12   23 o   8.8723   1.1641   0.8697   0.1987   0.8825   0.2859   0.8578   0.2765   8.9284   1.6630   8.8162   1.6292 0.1122160 2.328121 
1 1 1   34   12   24 o   7.9929   1.2861   0.7272   0.2021   0.8702   0.2911   0.5941   0.2809   8.8148   1.7121   7.1710   1.9197 1.643811 2.572245 
1 1 1   34   12   25 o   5.4441   1.3792   0.3102   0.1911   0.2963   0.2727   0.3236   0.2678   5.3772   1.9560   5.5110   1.9450 -0.1338396 2.758440 
1 1 1   34   12   26 o   4.5133   1.2721   0.1175   0.1831   0.2853   0.2598  -0.0479   0.2579   5.2527   1.9094   3.7739   1.6814 1.478850 2.544261 
1 1 1   34   12   27 o   12.140   0.6731   1.5287   0.1633   1.4709   0.2312   1.5864   0.2308   11.902   0.9713   12.378   0.9321 -0.4763412 1.346217 
1 1 1   34   12   28 o   3.6256   1.1029  -0.0088   0.1516   0.1279   0.2124  -0.1509   0.2166   4.1590   1.6709   3.0923   1.4400 1.066706 2.205747 
1 1 1   34   12   29 o   10.368   0.7456   1.1360   0.1542   1.0720   0.2213   1.1963   0.2150   10.060   1.0998   10.676   1.0069 -0.6153917 1.491118 
1 1 1   34   12   30 o   5.2534   1.1092   0.3106   0.1360   0.4752   0.1930   0.1481   0.1917   6.3945   1.5279   4.1123   1.6084 2.282134 2.218443 
1 1 1   34   12   31 o   6.2653   1.0457   0.4579   0.1307   0.3473   0.1830   0.5730   0.1867   5.4209   1.5875   7.1096   1.3615 -1.688711 2.091366 
1 1 1   34   12   32 o   5.9211   1.0439   0.4086   0.1234   0.3520   0.1678   0.4754   0.1822   5.4625   1.4935   6.3798   1.4590 -0.9172859 2.087878 
1 1 1   34   12   33 o   4.7399   1.0979   0.2640   0.1206   0.2357   0.1732   0.2907   0.1680   4.5359   1.5677   4.9438   1.5376 -0.4079432 2.195881 
1 1 1   34   12   34 o   9.1399   0.6135   0.8841   0.1120   0.9286   0.1583   0.8394   0.1586   9.3845   0.8433   8.8953   0.8914 0.4891815 1.227090 
1 1 1   34   12   35 o   9.0201   0.5768   0.8596   0.1037   0.9569   0.1500   0.7705   0.1436   9.5251   0.7876   8.5151   0.8429 1.009943 1.153593 
1 1 1   34   12   36 o   3.4677   0.9716   0.1120   0.1004   0.0890   0.1373   0.1383   0.1472   3.2860   1.3339   3.6495   1.4131 -0.3634813 1.943247 
1 1 1   34   12   37 o   3.7700   0.9360   0.1651   0.0896   0.1101   0.1255   0.2222   0.1279   3.3200   1.3010   4.2201   1.3460 -0.9001002 1.871925 
1 1 1   34   12   38 o   3.6420   0.8864   0.1475   0.0843   0.2372   0.1197   0.0590   0.1188   4.3584   1.2859   2.9256   1.2203 1.432828 1.772748 
1 1 1   34   12   39 o   2.9298   0.8436   0.0626   0.0797   0.1086   0.1123   0.0159   0.1133   3.2323   1.2383   2.6274   1.1459 0.6049163 1.687128 
1 1 1   34   12   40 o   3.6195   0.8285   0.1494   0.0733   0.0738   0.1033   0.2262   0.1041   2.9221   1.1688   4.3170   1.1746 -1.394901 1.657049 
1 1 1   34   12   41 o   3.8520   0.8338   0.1772   0.0708   0.2129   0.1035   0.1459   0.0970   4.1827   1.1840   3.5213   1.1743 0.6613584 1.667544 
1 1 1   34   12   42 o   2.8746   0.7966   0.0752   0.0667   0.0805   0.0948   0.0699   0.0938   2.9201   1.1332   2.8290   1.1198 0.9112000E-01 1.593137 
1 1 1   34   12   43 o   3.2509   0.7871   0.1190   0.0627   0.1472   0.0872   0.0888   0.0901   3.5354   1.1090   2.9665   1.1171 0.5688927 1.574126 
1 1 1   34   12   44 o   3.5548   0.7543   0.1510   0.0611   0.1958   0.0808   0.0911   0.0933   4.1063   0.9936   3.0033   1.1351 1.102925 1.508598 
1 1 1   34   12   45 o   5.1447   0.5249   0.2902   0.0516   0.3343   0.0707   0.2402   0.0754   5.6453   0.6263   4.6442   0.8424 1.001188 1.049761 
1 1 1   34   12   46 o   4.0667   0.6167   0.1876   0.0487   0.2123   0.0682   0.1619   0.0696   4.3773   0.8097   3.7561   0.9305 0.6211860 1.233457 
1 1 1   34   12   47 o   5.3067   0.4019   0.2957   0.0421   0.3386   0.0588   0.2503   0.0605   5.7256   0.5133   4.8877   0.6185 0.8379607 0.8037985 
1 1 1   34   12   48 o   2.0459   0.6051   0.0088   0.0429  -0.0239   0.0593   0.0448   0.0622   1.7442   0.7905   2.3477   0.9163 -0.6034982 1.210203 
1 1 1   34   12   49 o   4.5635   0.3889   0.2136   0.0353   0.1928   0.0469   0.2408   0.0535   4.3123   0.5439   4.8147   0.5560 -0.5023675 0.7778272 
1 1 1   34   12   50 o   2.1371   0.5832   0.0275   0.0386   0.0675   0.0529  -0.0183   0.0566   2.5378   0.8671   1.7364   0.7802 0.8014629 1.166460 
1 1 1   34   13    0 o   14.843   1.0349   2.2997   0.4268   2.2997   0.4268   2.2997   0.4268   14.843   1.4636   14.843   1.4636 0.000000 0.000000 
1 1 1   34   13    1 o   16.969   0.9011   2.9549   0.3050   3.0892   0.4226   2.8089   0.4406   17.391   1.2149   16.548   1.3311 0.8425083 1.802183 
1 1 1   34   13    2 o   20.604   0.8036   4.3363   0.3299   4.4788   0.4521   4.1740   0.4824   20.986   1.0772   20.222   1.1928 0.7648315 1.607224 
1 1 1   34   13    3 o   20.278   0.8091   4.2169   0.3257   4.4808   0.4443   3.9101   0.4790   20.996   1.0581   19.560   1.2245 1.436274 1.618281 
1 1 1   34   13    4 o   25.062   0.7057   6.3751   0.3536   6.4447   0.4959   6.3030   0.5043   25.206   0.9837   24.917   1.0120 0.2890282 1.411344 
1 1 1   34   13    5 o   14.577   1.0452   2.1835   0.3033   2.0872   0.4061   2.3048   0.4559   14.231   1.4270   14.922   1.5275 -0.6911163 2.090365 
1 1 1   34   13    6 o   18.640   0.8132   3.5722   0.2998   3.7703   0.4025   3.3255   0.4492   19.257   1.0452   18.023   1.2461 1.233910 1.626399 
1 1 1   34   13    7 o   22.076   0.7744   4.9239   0.3298   4.8128   0.4129   5.1198   0.5480   21.786   0.9476   22.366   1.2251 -0.5803719 1.548833 
1 1 1   34   13    8 o   22.708   0.6928   5.2308   0.3144   4.9841   0.4377   5.4939   0.4519   22.152   0.9880   23.263   0.9713 -1.111383 1.385517 
1 1 1   34   13    9 o   9.1840   1.4949   0.9383   0.2686   0.9474   0.3658   0.9277   0.3956   9.2617   2.0305   9.1063   2.1946 0.1553926 2.989891 
1 1 1   34   13   10 o   16.430   0.8284   2.7526   0.2717   2.5792   0.3712   2.9527   0.3987   15.875   1.1692   16.984   1.1739 -1.109153 1.656776 
1 1 1   34   13   11 f   15.927   0.8344   2.5992   0.2645   2.5963   0.3570   2.6026   0.3938   15.937   1.1201   15.918   1.2370 0.1898479E-01 1.668757 
1 1 1   34   13   12 o   6.8132   1.5517   0.4922   0.2403   0.4031   0.3207   0.6062   0.3628   6.2456   2.1351   7.3807   2.2523 -1.135070 3.103489 
1 1 1   34   13   13 o   11.087   1.0878   1.2942   0.2387   1.3740   0.3226   1.1975   0.3550   11.508   1.4014   10.665   1.6642 0.8430586 2.175639 
1 1 1   34   13   14 o   14.283   0.8240   2.0898   0.2346   2.0387   0.3173   2.1515   0.3484   14.103   1.1248   14.462   1.2044 -0.3591833 1.648008 
1 1 1   34   13   15 o   15.673   0.7084   2.5036   0.2219   2.4282   0.3058   2.5874   0.3224   15.427   0.9911   15.918   1.0126 -0.4906597 1.416877 
1 1 1   34   13   16 o   8.1371   1.3184   0.7391   0.2101   0.7687   0.2889   0.7058   0.3060   8.3419   1.7835   7.9322   1.9420 0.4096231 2.636730 
1 1 1   34   13   17 o   20.874   0.5524   4.4502   0.2284   4.6900   0.3081   4.1572   0.3404   21.527   0.7155   20.221   0.8418 1.305937 1.104826 
1 1 1   34   13   18 o   21.227   0.5073   4.5759   0.2148   4.8184   0.2995   4.3188   0.3084   21.819   0.6863   20.634   0.7472 1.184996 1.014565 
1 1 1   34   13   19 o   6.5353   1.3709   0.4818   0.1927   0.4174   0.2671   0.5517   0.2783   6.1200   1.9447   6.9506   1.9329 -0.8306046 2.741867 
1 1 1   34   13   20 o   21.945   0.4682   4.8796   0.2052   4.8696   0.2831   4.8907   0.2980   21.929   0.6455   21.962   0.6784 -0.3312874E-01 0.9364105 
1 1 1   34   13   21 o   8.2188   1.1443   0.7574   0.1830   0.9358   0.2555   0.5696   0.2621   9.3968   1.3596   7.0408   1.8409 2.355983 2.288534 
1 1 1   34   13   22 o   4.6675   1.2852   0.1827   0.1726   0.1813   0.2394   0.1843   0.2492   4.6368   1.8005   4.6983   1.8345 -0.6151009E-01 2.570412 
1 1 1   34   13   23 o   4.7821   1.2878   0.2016   0.1736   0.2856   0.2497   0.1231   0.2414   5.2222   1.8743   4.3420   1.7667 0.8802218 2.575671 
1 1 1   34   13   24 o   16.713   0.5373   2.8540   0.1794   3.0486   0.2592   2.6752   0.2485   17.263   0.7508   16.163   0.7689 1.100531 1.074679 
1 1 1   34   13   25 o   9.8508   0.8106   1.0270   0.1596   1.0267   0.2293   1.0274   0.2224   9.8404   1.1649   9.8613   1.1275 -0.2094078E-01 1.621200 
1 1 1   34   13   26 o   13.967   0.5827   2.0104   0.1619   1.9762   0.2171   2.0533   0.2429   13.855   0.7834   14.079   0.8627 -0.2244949 1.165341 
1 1 1   34   13   27 o   7.0252   1.1178   0.5744   0.1535   0.6214   0.2194   0.5294   0.2149   7.3350   1.5442   6.7154   1.6167 0.6196108 2.235662 
1 1 1   34   13   28 o   6.0300   1.2055   0.4220   0.1542   0.5822   0.2364   0.3033   0.2035   6.9570   1.7092   5.1031   1.7005 1.853961 2.411039 
1 1 1   34   13   29 o   7.2096   0.9722   0.5839   0.1363   0.7556   0.2007   0.4371   0.1856   8.3346   1.2041   6.0846   1.5266 2.249983 1.944333 
1 1 1   34   13   30 o   3.6303   1.0418   0.0897   0.1206   0.1464   0.1673   0.0283   0.1740   3.9307   1.5099   3.3298   1.4359 0.6008728 2.083650 
1 1 1   34   13   31 o   7.7927   0.7994   0.6530   0.1233   0.5995   0.1612   0.7286   0.1916   7.4392   1.0833   8.1462   1.1758 -0.7069712 1.598794 
1 1 1   34   13   32 f   6.8272   0.7849   0.5115   0.1071   0.4963   0.1486   0.5280   0.1546   6.7244   1.1046   6.9300   1.1153 -0.2055678 1.569761 
1 1 1   34   13   33 o   8.4144   0.6403   0.7573   0.1075   0.8249   0.1587   0.6999   0.1461   8.7595   0.9057   8.0692   0.9052 0.6902208 1.280540 
1 1 1   34   13   34 o   5.3052   0.9005   0.3424   0.0974   0.2271   0.1365   0.4616   0.1389   4.2973   1.3928   6.3132   1.1417 -2.015854 1.800977 
1 1 1   34   13   35 o   9.5010   0.4867   0.9551   0.0922   1.0352   0.1306   0.8756   0.1302   9.9201   0.6584   9.0819   0.7169 0.8381500 0.9733731 
1 1 1   34   13   36 o   3.2610   0.9304   0.0998   0.0932   0.1105   0.1224   0.0850   0.1439   3.2893   1.2854   3.2327   1.3455 0.5659461E-01 1.860758 
1 1 1   34   13   37 o   2.5754   0.7860  -0.0269   0.0817  -0.1486   0.1143   0.1001   0.1167   1.9615   0.9489   3.1893   1.2533 -1.227764 1.571997 
1 1 1   34   13   38 o   8.7279   0.4381   0.7830   0.0754   0.6274   0.1000   0.9888   0.1150   7.7213   0.6475   9.7346   0.5905 -2.013280 0.8762882 
1 1 1   34   13   39 o   4.5303   0.7777   0.2441   0.0700   0.2164   0.0986   0.2724   0.0994   4.2413   1.1381   4.8193   1.0603 -0.5779629 1.555463 
1 1 1   34   13   40 o   5.2772   0.6440   0.3114   0.0662   0.2866   0.0946   0.3354   0.0927   4.9998   0.9809   5.5546   0.8348 -0.5547485 1.288063 
1 1 1   34   13   41 o   3.2937   0.8354   0.1222   0.0710   0.0847   0.1132   0.1465   0.0911   3.0610   1.2240   3.5264   1.1371 -0.4653583 1.670720 
1 1 1   34   13   42 o   2.3916   0.7183   0.0208   0.0603   0.0394   0.0833   0.0004   0.0873   2.5052   1.0316   2.2780   0.9998 0.2271745 1.436597 
1 1 1   34   13   43 o   3.7054   0.7052   0.1617   0.0547   0.1987   0.0750   0.1198   0.0799   4.1728   0.9236   3.2381   1.0658 0.9346776 1.410307 
1 1 1   34   13   44 o   5.8180   0.4666   0.3803   0.0503   0.4680   0.0660   0.2585   0.0778   6.7409   0.4893   4.8951   0.7946 1.845770 0.9331791 
1 1 1   34   13   45 o   2.7765   0.6495   0.0715   0.0471   0.0089   0.0651   0.1402   0.0683   2.0635   0.8838   3.4894   0.9519 -1.425896 1.298934 
1 1 1   34   13   46 o   3.0217   0.6408   0.1034   0.0427   0.1248   0.0584   0.0789   0.0624   3.3178   0.8699   2.7256   0.9411 0.5922265 1.281553 
1 1 1   34   13   47 o   1.6746   0.5443  -0.0410   0.0427  -0.0102   0.0598  -0.0730   0.0609   1.8461   0.8173   1.5031   0.7191 0.3430668 1.088596 
1 1 1   34   13   48 o   2.0483   0.6001   0.0196   0.0404   0.0256   0.0561   0.0133   0.0581   2.0919   0.8517   2.0047   0.8456 0.8716726E-01 1.200142 
1 1 1   34   14    0 o   14.227   1.0040   2.1208   0.3967   2.1208   0.3967   2.1208   0.3967   14.227   1.4198   14.227   1.4198 0.000000 0.000000 
1 1 1   34   14    1 o   11.353   1.2392   1.3641   0.2811   1.4261   0.3972   1.3018   0.3979   11.627   1.7079   11.079   1.7960 0.5487223 2.478417 
1 1 1   34   14    2 f   9.8695   1.4298   1.0800   0.2723   1.0867   0.3968   1.0741   0.3745   9.8732   2.0752   9.8659   1.9675 0.7293701E-02 2.859633 
1 1 1   34   14    3 o   21.271   0.6559   4.6192   0.2777   4.2655   0.4015   4.9437   0.3846   20.467   0.9809   22.076   0.8711 -1.609058 1.311845 
1 1 1   34   14    4 o   15.195   0.8740   2.4022   0.2625   2.0852   0.3822   2.6852   0.3612   14.195   1.3463   16.194   1.1150 -1.999280 1.748059 
1 1 1   34   14    5 o   5.5569   1.5030   0.2247   0.2460   0.4232   0.3427   0.0138   0.3533   6.3838   2.2052   4.7300   2.0428 1.653775 3.005979 
1 1 1   34   14    6 o   9.8056   1.3691   0.9893   0.2603   0.6473   0.3324   1.5315   0.4186   7.5901   2.1132   12.021   1.7411 -4.431063 2.738113 
1 1 1   34   14    7 o   10.096   1.3719   1.0662   0.2680   0.8271   0.3434   1.4385   0.4287   8.5903   2.0289   11.603   1.8473 -3.012332 2.743876 
1 1 1   34   14    8 o   5.1834   1.4368   0.1083   0.2485   0.4207   0.3298  -0.3021   0.3781   6.3275   2.1651   4.0394   1.8894 2.288084 2.873574 
1 1 1   34   14    9 o   5.9633   1.6121   0.3074   0.2681   0.3945   0.3956   0.2335   0.3645   6.3572   2.3509   5.5695   2.2064 0.7877059 3.224119 
1 1 1   34   14   10 o   20.438   0.6344   4.2931   0.2561   4.5927   0.3442   3.9216   0.3832   21.278   0.8088   19.598   0.9777 1.680141 1.268870 
1 1 1   34   14   11 o   20.600   0.6106   4.2980   0.2497   4.1703   0.3315   4.4655   0.3797   20.266   0.8179   20.934   0.9069 -0.6685276 1.221201 
1 1 1   34   14   12 f   9.8289   1.2848   1.1342   0.2304   1.3179   0.2899   0.8193   0.3796   11.255   1.2880   8.4032   2.2235 2.851497 2.569627 
1 1 1   34   14   13 o   7.2697   1.3667   0.5954   0.2032   0.5013   0.2786   0.7024   0.2971   6.6656   1.9605   7.8737   1.9046 -1.208072 2.733321 
1 1 1   34   14   14 o   12.438   0.8269   1.6085   0.2053   1.6660   0.2849   1.5464   0.2960   12.687   1.1228   12.188   1.2141 0.4988985 1.653708 
1 1 1   34   14   15 o   3.4890   1.1487  -0.2078   0.1956  -0.2337   0.2705  -0.1794   0.2833   3.3686   1.5800   3.6094   1.6677 -0.2408445 2.297337 
1 1 1   34   14   16 o   13.245   0.7112   1.8074   0.1883   1.7193   0.2619   1.9017   0.2709   12.907   1.0144   13.582   0.9972 -0.6745358 1.422466 
1 1 1   34   14   17 o   12.736   0.7156   1.6755   0.1821   1.6579   0.2522   1.6947   0.2634   12.673   0.9950   12.799   1.0288 -0.1260538 1.431249 
1 1 1   34   14   18 o   5.8755   1.3073   0.3858   0.1723   0.3201   0.2358   0.4610   0.2523   5.4209   1.8306   6.3300   1.8669 -0.9091311 2.614641 
1 1 1   34   14   19 o   12.686   0.6706   1.6625   0.1698   1.6635   0.2334   1.6614   0.2476   12.703   0.9185   12.670   0.9773 0.3303146E-01 1.341192 
1 1 1   34   14   20 o   4.3420   1.2193   0.1227   0.1630   0.0117   0.2245   0.2466   0.2371   3.7374   1.6214   4.9465   1.8216 -1.209015 2.438690 
1 1 1   34   14   21 o   5.1124   1.2293   0.2729   0.1550   0.1625   0.2111   0.4020   0.2283   4.3479   1.6902   5.8768   1.7855 -1.528909 2.458605 
1 1 1   34   14   22 f   4.0478   1.1660   0.0974   0.1528   0.1834   0.2114   0.0035   0.2210   4.4458   1.7001   3.6498   1.5962 0.7959599 2.331963 
1 1 1   34   14   23 o   13.893   0.5330   1.9942   0.1472   2.1956   0.2055   1.7821   0.2109   14.642   0.7017   13.144   0.8024 1.497896 1.065965 
1 1 1   34   14   24 o   6.7263   1.0351   0.5130   0.1359   0.3958   0.1842   0.6532   0.2013   5.8250   1.5525   7.6276   1.3696 -1.802621 2.070235 
1 1 1   34   14   25 o   3.3836   1.0407   0.0018   0.1341   0.0722   0.1867  -0.0732   0.1929   3.6651   1.5294   3.1020   1.4117 0.5631783 2.081330 
1 1 1   34   14   26 o   9.8677   0.7031   1.0316   0.1388   1.0369   0.1959   1.0263   0.1966   9.8955   0.9897   9.8400   0.9989 0.5547619E-01 1.406181 
1 1 1   34   14   27 o   12.434   0.5801   1.6205   0.1423   1.5587   0.2173   1.6668   0.1883   12.179   0.8921   12.689   0.7419 -0.5105457 1.160289 
1 1 1   34   14   28 o   5.1363   1.0771   0.3108   0.1261   0.1790   0.1781   0.4432   0.1785   4.1633   1.5695   6.1094   1.4754 -1.946063 2.154124 
1 1 1   34   14   29 o   11.192   0.5622   1.3119   0.1258   1.3621   0.1806   1.2647   0.1753   11.402   0.7920   10.983   0.7981 0.4192972 1.124439 
1 1 1   34   14   30 o   3.9327   1.0710   0.1597   0.1195   0.1875   0.1662   0.1299   0.1719   4.1019   1.5223   3.7635   1.5069 0.3384521 2.141967 
1 1 1   34   14   31 o   3.1919   0.9656   0.0465   0.1100   0.0818   0.1581   0.0133   0.1531   3.3807   1.4089   3.0031   1.3207 0.3776371 1.931129 
1 1 1   34   14   32 o   4.8225   0.9439   0.2881   0.0947   0.2519   0.1327   0.3257   0.1351   4.4975   1.3601   5.1476   1.3090 -0.6501708 1.887721 
1 1 1   34   14   33 o   4.1946   0.9450   0.2197   0.0919   0.2820   0.1304   0.1583   0.1295   4.7217   1.3264   3.6675   1.3464 1.054213 1.890008 
1 1 1   34   14   34 o   4.9379   0.8794   0.3012   0.0871   0.2740   0.1246   0.3271   0.1217   4.6791   1.2903   5.1967   1.1952 -0.5176139 1.758844 
1 1 1   34   14   35 o   5.1485   0.7829   0.3120   0.0801   0.2414   0.1123   0.3849   0.1142   4.4299   1.2266   5.8671   0.9734 -1.437237 1.565879 
1 1 1   34   14   36 o   3.5535   0.8469   0.1389   0.0762   0.0635   0.1052   0.2220   0.1104   2.8592   1.1653   4.2477   1.2293 -1.388502 1.693850 
1 1 1   34   14   37 o   3.7005   0.8648   0.1617   0.0744   0.1350   0.0998   0.1950   0.1116   3.4199   1.1889   3.9812   1.2563 -0.5613027 1.729689 
1 1 1   34   14   38 o   6.5775   0.5071   0.4609   0.0665   0.4190   0.0937   0.5035   0.0944   6.2578   0.7487   6.8972   0.6843 -0.6394024 1.014254 
1 1 1   34   14   39 o   6.0051   0.5221   0.3853   0.0627   0.3959   0.0880   0.3745   0.0893   6.0971   0.7217   5.9130   0.7548 0.1841016 1.044249 
1 1 1   34   14   40 o   2.2009   0.7026  -0.0262   0.0663  -0.0401   0.0959  -0.0134   0.0917   2.1564   0.9856   2.2455   1.0015 -0.8911681E-01 1.405141 
1 1 1   34   14   41 o   2.4455   0.7069   0.0161   0.0609  -0.0678   0.0888   0.0907   0.0837   1.9392   0.9088   2.9517   1.0829 -1.012538 1.413721 
1 1 1   34   14   42 o   2.3955   0.6944   0.0350   0.0535   0.0497   0.0735   0.0185   0.0778   2.5007   0.9909   2.2903   0.9730 0.2104530 1.388767 
1 1 1   34   14   43 o   1.9817   0.6192  -0.0264   0.0520   0.0306   0.0695  -0.0992   0.0784   2.2941   0.9429   1.6693   0.8028 0.6248763 1.238377 
1 1 1   34   14   44 o   4.2056   0.5403   0.1930   0.0443   0.2033   0.0610   0.1816   0.0644   4.3781   0.6962   4.0331   0.8266 0.3449345 1.080691 
1 1 1   34   14   45 o   2.6090   0.6634   0.0686   0.0442   0.0640   0.0617   0.0736   0.0635   2.5497   0.9298   2.6684   0.9464 -0.1187406 1.326733 
1 1 1   34   14   46 o   3.0757   0.6208   0.1066   0.0402   0.0947   0.0562   0.1191   0.0575   2.9094   0.8865   3.2421   0.8693 -0.3327072 1.241622 
1 1 1   34   14   47 o   1.6149   0.5354  -0.0556   0.0439  -0.0363   0.0625  -0.0743   0.0617   1.7189   0.7899   1.5109   0.7230 0.2080241 1.070815 
1 1 1   34   15    0 o   2.3424   1.1700  -0.2688   0.2892  -0.2688   0.2892  -0.2688   0.2892   2.3424   1.6546   2.3424   1.6546 0.000000 0.000000 
1 1 1   34   15    1 o   5.7814   1.4046   0.3408   0.2025   0.2072   0.2859   0.4754   0.2869   5.0538   1.9666   6.5090   2.0061 -1.455269 2.809217 
1 1 1   34   15    2 o   12.487   0.8609   1.6329   0.2129   1.4246   0.3074   1.8251   0.2952   11.676   1.3162   13.299   1.1101 -1.622559 1.721829 
1 1 1   34   15    3 o   5.1345   1.4302   0.1791   0.2218   0.0397   0.3049   0.3357   0.3232   4.4618   1.9117   5.8071   2.1278 -1.345378 2.860469 
1 1 1   34   15    4 o   9.1433   1.3136   0.9381   0.2355   0.7371   0.3353   1.1338   0.3308   7.9879   2.0791   10.299   1.6060 -2.310886 2.627156 
1 1 1   34   15    5 o   19.539   0.6446   3.8988   0.2517   3.7384   0.3484   4.0741   0.3641   19.119   0.9111   19.959   0.9122 -0.8393288 1.289299 
1 1 1   34   15    6 o   4.5070   1.3587   0.0539   0.2156   0.0255   0.2963   0.0858   0.3143   4.3437   1.8734   4.6703   1.9683 -0.3265834 2.717349 
1 1 1   34   15    7 o   4.8494   1.3983   0.1006   0.2305   0.3076   0.3086  -0.1609   0.3467   5.5949   2.0748   4.1039   1.8752 1.490961 2.796622 
1 1 1   34   15    8 o   21.439   0.5682   4.6768   0.2433   4.5437   0.3339   4.8274   0.3553   21.121   0.7905   21.757   0.8164 -0.6361847 1.136404 
1 1 1   34   15    9 o   11.100   0.9459   1.3007   0.2097   1.2683   0.3022   1.3308   0.2911   10.948   1.3802   11.252   1.2937 -0.3040667 1.891746 
1 1 1   34   15   10 o   4.7502   1.3928   0.1128   0.2156   0.2067   0.3318   0.0442   0.2836   5.1947   2.0878   4.3056   1.8442 0.8891015 2.785692 
1 1 1   34   15   11 o   19.523   0.5590   3.8914   0.2181   3.9582   0.3036   3.8201   0.3135   19.706   0.7702   19.340   0.8105 0.3664093 1.118046 
1 1 1   34   15   12 o   4.1555   1.2290  -0.0137   0.1907   0.2412   0.2626  -0.2983   0.2774   5.0551   1.9059   3.2558   1.5521 1.799365 2.457962 
1 1 1   34   15   13 o   4.7823   1.3414   0.1824   0.1908   0.2056   0.2507   0.1504   0.2942   4.8084   1.8478   4.7562   1.9451 0.5218935E-01 2.682844 
1 1 1   34   15   14 o   4.7110   1.2955   0.1753   0.1782   0.0826   0.2432   0.2827   0.2618   4.1760   1.7443   5.2460   1.9158 -1.070055 2.590956 
1 1 1   34   15   15 o   9.8274   0.8986   1.0227   0.1755   0.8770   0.2415   1.1857   0.2554   9.0590   1.3331   10.596   1.2053 -1.536900 1.797183 
1 1 1   34   15   16 o   5.0313   1.3023   0.2593   0.1717   0.2240   0.2386   0.2971   0.2472   4.8140   1.8162   5.2486   1.8668 -0.4346128 2.604503 
1 1 1   34   15   17 o   6.3555   1.2277   0.4802   0.1696   0.6461   0.2321   0.2899   0.2486   7.5209   1.5918   5.1901   1.8695 2.330729 2.455344 
1 1 1   34   15   18 o   11.129   0.7548   1.3006   0.1671   1.2743   0.2244   1.3334   0.2505   11.029   1.0174   11.230   1.1152 -0.2016993 1.509590 
1 1 1   34   15   19 o   11.019   0.7397   1.2688   0.1624   1.1452   0.2189   1.4202   0.2421   10.425   1.0497   11.614   1.0425 -1.188578 1.479461 
1 1 1   34   15   20 o   4.1769   1.1560   0.1259   0.1500   0.2589   0.2077  -0.0190   0.2168   4.8487   1.7125   3.5052   1.5533 1.343442 2.311985 
1 1 1   34   15   21 o   6.1510   1.1530   0.4471   0.1445   0.3992   0.1995   0.5001   0.2097   5.7983   1.6442   6.5037   1.6169 -0.7053585 2.306001 
1 1 1   34   15   22 o   5.3659   1.0384   0.3284   0.1376   0.5711   0.1878   0.0470   0.2022   7.0907   1.3731   3.6411   1.5582 3.449636 2.076859 
1 1 1   34   15   23 o   4.7125   1.0710   0.2366   0.1310   0.4117   0.1803   0.0413   0.1905   5.9032   1.5190   3.5219   1.5101 2.381300 2.141908 
1 1 1   34   15   24 o   3.9706   1.0993   0.1342   0.1281   0.0758   0.1736   0.2040   0.1897   3.5626   1.4798   4.3785   1.6262 -0.8159325 2.198690 
1 1 1   34   15   25 o   6.0814   1.0192   0.4387   0.1219   0.4589   0.1645   0.4142   0.1815   6.2958   1.3459   5.8670   1.5307 0.4287848 2.038302 
1 1 1   34   15   26 o   5.2462   1.0268   0.3218   0.1227   0.1453   0.1703   0.5122   0.1769   3.8894   1.5171   6.6031   1.3842 -2.713703 2.053676 
1 1 1   34   15   27 o   5.7557   0.9499   0.3991   0.1132   0.5316   0.1569   0.2552   0.1636   6.9243   1.1333   4.5870   1.5247 2.337248 1.899726 
1 1 1   34   15   28 o   4.9244   1.0214   0.3020   0.1075   0.3264   0.1473   0.2743   0.1574   5.1578   1.3945   4.6911   1.4927 0.4666643 2.042732 
1 1 1   34   15   29 o   4.1816   1.0527   0.2142   0.1123   0.2492   0.1538   0.1743   0.1643   4.4456   1.4786   3.9176   1.4988 0.5279799 2.105390 
1 1 1   34   15   30 o   3.1191   0.9387   0.0598   0.1028   0.0455   0.1464   0.0737   0.1445   3.0503   1.3163   3.1878   1.3386 -0.1374507 1.877370 
1 1 1   34   15   31 o   3.8762   1.0052   0.1833   0.1018   0.1765   0.1392   0.1911   0.1493   3.8185   1.3969   3.9339   1.4458 -0.1154020 2.010395 
1 1 1   34   15   32 o   5.1710   0.9082   0.3341   0.0941   0.2896   0.1341   0.3772   0.1321   4.7701   1.3470   5.5719   1.2186 -0.8018322 1.816430 
1 1 1   34   15   33 o   4.3447   0.9185   0.2375   0.0864   0.2134   0.1260   0.2589   0.1186   4.1218   1.3379   4.5677   1.2588 -0.4458861 1.837011 
1 1 1   34   15   34 o   6.9567   0.5781   0.5132   0.0793   0.5918   0.1257   0.4613   0.1022   7.3656   0.8533   6.5477   0.7803 0.8179660 1.156300 
1 1 1   34   15   35 o   5.5535   0.6784   0.3478   0.0736   0.3240   0.1045   0.3712   0.1035   5.2952   1.0235   5.8117   0.8908 -0.5164671 1.356892 
1 1 1   34   15   36 o   2.3634   0.7311  -0.0221   0.0702   0.0611   0.0996  -0.1043   0.0989   2.8017   1.1366   1.9252   0.9199 0.8764815 1.462208 
1 1 1   34   15   37 o   2.9311   0.7924   0.0795   0.0672   0.1199   0.0926   0.0346   0.0976   3.2612   1.1441   2.6010   1.0965 0.6602428 1.584725 
1 1 1   34   15   38 o   2.7422   0.7513   0.0596   0.0610   0.0160   0.0838   0.1088   0.0889   2.3387   1.0021   3.1456   1.1197 -0.8068864 1.502641 
1 1 1   34   15   39 o   3.3133   0.7724   0.1228   0.0601   0.1612   0.0892   0.0908   0.0814   3.6838   1.1154   2.9428   1.0689 0.7410560 1.544870 
1 1 1   34   15   40 o   2.6907   0.7129   0.0645   0.0543   0.1046   0.0755   0.0217   0.0781   3.0639   1.0361   2.3174   0.9793 0.7464364 1.425716 
1 1 1   34   15   41 o   3.1720   0.7145   0.1146   0.0511   0.1216   0.0717   0.1075   0.0729   3.2539   1.0029   3.0900   1.0180 0.1638324 1.429009 
1 1 1   34   15   42 o   1.9755   0.6318  -0.0505   0.0544  -0.1027   0.0709   0.0244   0.0850   1.5412   0.7459   2.4098   1.0199 -0.8685483 1.263545 
1 1 1   34   15   43 o   2.9833   0.5908   0.0730   0.0471  -0.0310   0.0638   0.1978   0.0699   1.7717   0.8078   4.1949   0.8624 -2.423149 1.181677 
1 1 1   34   15   44 o   3.1101   0.6132   0.1064   0.0415   0.0636   0.0571   0.1543   0.0605   2.5138   0.8973   3.7064   0.8361 -1.192562 1.226469 
1 1 1   34   15   45 o   2.0865   0.6078   0.0213   0.0414   0.0363   0.0576   0.0053   0.0594   2.2160   0.8773   1.9571   0.8414 0.2588992 1.215613 
1 1 1   34   16    0 o   2.9523   1.3894  -0.0254   0.2983  -0.0254   0.2983  -0.0254   0.2983   2.9523   1.9650   2.9523   1.9650 0.000000 0.000000 
1 1 1   34   16    1 o   9.5960   1.1865   1.0566   0.2139   0.8614   0.3317   1.1955   0.2798   8.5761   1.9736   10.616   1.3177 -2.039810 2.373046 
1 1 1   34   16    2 o   4.3007   1.2835   0.0631   0.1898  -0.0065   0.2562   0.1477   0.2825   3.9169   1.7156   4.6846   1.9094 -0.7677171 2.566960 
1 1 1   34   16    3 o   7.2103   1.2551   0.5988   0.1800   0.6307   0.2518   0.5656   0.2574   7.4305   1.7260   6.9900   1.8226 0.4405527 2.510152 
1 1 1   34   16    4 o   9.1893   1.0469   0.9112   0.1923   0.8895   0.2734   0.9325   0.2706   9.0686   1.5073   9.3100   1.4533 -0.2414026 2.093845 
1 1 1   34   16    5 o   3.6650   1.1672  -0.1078   0.1865   0.0337   0.2565  -0.2664   0.2716   4.0592   1.7468   3.2708   1.5486 0.7884593 2.334414 
1 1 1   34   16    6 o   27.841   0.3977   7.8221   0.2211   8.1972   0.3243   7.4961   0.3023   28.459   0.5697   27.223   0.5551 1.236036 0.7954791 
1 1 1   34   16    7 f   4.5833   1.2731   0.1464   0.1752   0.0309   0.2355   0.2893   0.2620   3.8985   1.6756   5.2681   1.9172 -1.369622 2.546165 
1 1 1   34   16    8 o   15.669   0.5698   2.5166   0.1785   2.4802   0.2479   2.5557   0.2571   15.556   0.7969   15.783   0.8146 -0.2263260 1.139569 
1 1 1   34   16    9 o   8.1829   1.0502   0.7466   0.1660   0.9038   0.2345   0.5888   0.2350   9.2091   1.2734   7.1568   1.6703 2.052303 2.100377 
1 1 1   34   16   10 o   3.5454   1.1238  -0.0871   0.1687   0.0471   0.2469  -0.2044   0.2309   4.0168   1.7207   3.0740   1.4460 0.9427719 2.247580 
1 1 1   34   16   11 o   5.5245   1.2737   0.3398   0.1648   0.2398   0.2251   0.4551   0.2419   4.8379   1.7755   6.2110   1.8268 -1.373105 2.547479 
1 1 1   34   16   12 o   12.697   0.6599   1.6784   0.1670   1.8363   0.2367   1.5217   0.2357   13.315   0.8887   12.078   0.9757 1.236889 1.319773 
1 1 1   34   16   13 o   14.693   0.5900   2.2088   0.1717   2.0881   0.2253   2.3760   0.2652   14.242   0.7910   15.144   0.8757 -0.9013948 1.180055 
1 1 1   34   16   14 o   5.7682   1.2011   0.3918   0.1556   0.5255   0.2147   0.2440   0.2257   6.7132   1.6163   4.8231   1.7770 1.890080 2.402113 
1 1 1   34   16   15 o   10.702   0.7240   1.2143   0.1535   1.3784   0.2155   1.0450   0.2188   11.485   0.9381   9.9183   1.1030 1.566542 1.447984 
1 1 1   34   16   16 o   10.224   0.7323   1.1078   0.1493   1.1914   0.2097   1.0220   0.2126   10.642   0.9850   9.8055   1.0839 0.8365898 1.464656 
1 1 1   34   16   17 o   5.2900   1.1817   0.3278   0.1433   0.4111   0.2014   0.2423   0.2040   5.8715   1.6481   4.7084   1.6939 1.163111 2.363400 
1 1 1   34   16   18 o   5.5336   1.1686   0.3668   0.1395   0.3926   0.1937   0.3390   0.2010   5.7347   1.6185   5.3324   1.6860 0.4023046 2.337144 
1 1 1   34   16   19 o   3.5917   1.0886   0.0450   0.1401   0.0753   0.1896   0.0085   0.2081   3.6763   1.5380   3.5070   1.5412 0.1692648 2.177294 
1 1 1   34   16   20 o   13.126   0.5200   1.7866   0.1359   1.9795   0.1928   1.5960   0.1917   13.856   0.6958   12.397   0.7730 1.458267 1.040026 
1 1 1   34   16   21 o   4.2299   1.1143   0.1834   0.1296   0.2502   0.1795   0.1105   0.1874   4.6472   1.5968   3.8127   1.5547 0.8344865 2.228640 
1 1 1   34   16   22 o   4.5656   1.1130   0.2433   0.1242   0.2778   0.1703   0.2041   0.1815   4.8182   1.5548   4.3131   1.5930 0.5050726 2.225994 
1 1 1   34   16   23 o   3.9860   1.0190   0.1370   0.1184  -0.0279   0.1668   0.3046   0.1682   2.9827   1.3399   4.9894   1.5357 -2.006718 2.038084 
1 1 1   34   16   24 o   3.0844   0.9612   0.0049   0.1163   0.0440   0.1616  -0.0372   0.1676   3.2384   1.3897   2.9304   1.3283 0.3080196 1.922415 
1 1 1   34   16   25 f   4.5411   1.0458   0.2542   0.1102   0.2091   0.1540   0.3016   0.1578   4.1819   1.4748   4.9004   1.4833 -0.7184491 2.091690 
1 1 1   34   16   26 o   3.5425   0.9842   0.1080   0.1073   0.0159   0.1490   0.2074   0.1548   2.9579   1.3019   4.1271   1.4764 -1.169207 1.968401 
1 1 1   34   16   27 o   4.8922   0.9758   0.3066   0.1019   0.3708   0.1424   0.2390   0.1460   5.4632   1.3164   4.3212   1.4407 1.142059 1.951554 
1 1 1   34   16   28 o   4.0966   0.9838   0.2081   0.0982   0.1502   0.1359   0.2713   0.1422   3.6203   1.3694   4.5729   1.4129 -0.9525850 1.967579 
1 1 1   34   16   29 o   2.9043   0.8738   0.0323   0.0923  -0.0401   0.1304   0.1053   0.1308   2.5159   1.1497   3.2926   1.3162 -0.7766664 1.747608 
1 1 1   34   16   30 o   2.6451   0.8295  -0.0038   0.0888  -0.0480   0.1275   0.0377   0.1237   2.4564   1.1286   2.8338   1.2159 -0.3773825 1.658938 
1 1 1   34   16   31 o   5.9386   0.7353   0.4033   0.0855   0.4333   0.1233   0.3756   0.1185   6.2114   0.9929   5.6658   1.0847 0.5455704 1.470517 
1 1 1   34   16   32 o   3.2147   0.8945   0.1011   0.0852   0.0697   0.1292   0.1253   0.1134   3.0590   1.2740   3.3704   1.2561 -0.3113792 1.789090 
1 1 1   34   16   33 o   2.7433   0.8349   0.0303   0.0830   0.0182   0.1195   0.0416   0.1154   2.6938   1.1759   2.7927   1.1856 -0.9889674E-01 1.669853 
1 1 1   34   16   34 o   2.5632   0.7891  -0.0026   0.0782  -0.0649   0.1074   0.0677   0.1140   2.1776   1.0140   2.9487   1.2092 -0.7711411 1.578101 
1 1 1   34   16   35 o   3.8960   0.8864   0.1856   0.0787   0.1670   0.1115   0.2040   0.1112   3.7236   1.2587   4.0684   1.2483 -0.3448052 1.772725 
1 1 1   34   16   36 o   2.7918   0.8057   0.0422   0.0758  -0.0337   0.1087   0.1141   0.1059   2.3303   1.0604   3.2533   1.2134 -0.9229312 1.611466 
1 1 1   34   16   37 o   3.0607   0.7609   0.0856   0.0643   0.0048   0.0894   0.1720   0.0924   2.3275   1.0166   3.7939   1.1324 -1.466343 1.521777 
1 1 1   34   16   38 o   3.0925   0.8208   0.0989   0.0691   0.0834   0.0995   0.1134   0.0961   2.9714   1.1596   3.2136   1.1621 -0.2421546 1.641676 
1 1 1   34   16   39 o   3.8184   0.7448   0.1733   0.0606   0.2180   0.0836   0.1241   0.0878   4.3424   0.9851   3.2944   1.1173 1.048019 1.489515 
1 1 1   34   16   40 o   2.0440   0.6442  -0.0232   0.0549   0.0178   0.0777  -0.0642   0.0777   2.2846   0.9716   1.8034   0.8460 0.4811819 1.288346 
1 1 1   34   16   41 o   3.2956   0.7384   0.1261   0.0550   0.1399   0.0725   0.1074   0.0845   3.4742   0.9929   3.1171   1.0931 0.3570967 1.476723 
1 1 1   34   16   42 o   3.1672   0.6041   0.1060   0.0442   0.0338   0.0606   0.1878   0.0645   2.2243   0.8932   4.1101   0.8137 -1.885726 1.208261 
1 1 1   34   16   43 o   2.9068   0.6241   0.0948   0.0404   0.1160   0.0553   0.0704   0.0593   3.2067   0.8483   2.6069   0.9157 0.5998237 1.248265 
1 1 1   34   17    0 o   12.211   0.7616   1.5655   0.2591   1.5655   0.2591   1.5655   0.2591   12.211   1.0770   12.211   1.0770 0.000000 0.000000 
1 1 1   34   17    1 o   13.846   0.6673   1.9981   0.1848   1.9683   0.2595   2.0288   0.2632   13.741   0.9444   13.952   0.9431 -0.2104731 1.334669 
1 1 1   34   17    2 o   9.3065   1.0068   0.9692   0.1767   1.2586   0.2534   0.6951   0.2465   10.872   1.1653   7.7410   1.6422 3.130928 2.013624 
1 1 1   34   17    3 o   4.8885   1.2778   0.2438   0.1665   0.3152   0.2450   0.1826   0.2270   5.2848   1.8609   4.4922   1.7517 0.7926717 2.555611 
1 1 1   34   17    4 o   5.0023   1.2467   0.2634   0.1692   0.0657   0.2598   0.4092   0.2231   4.1253   1.7659   5.8792   1.7604 -1.753944 2.493476 
1 1 1   34   17    5 o   7.4255   1.0435   0.6221   0.1519   0.7034   0.2141   0.5396   0.2156   8.0432   1.3312   6.8077   1.6075 1.235497 2.087077 
1 1 1   34   17    6 o   4.9405   1.2247   0.2659   0.1507   0.2100   0.2080   0.3276   0.2186   4.5615   1.7009   5.3195   1.7625 -0.7580209 2.449416 
1 1 1   34   17    7 o   5.4527   1.1987   0.3407   0.1476   0.2470   0.2020   0.4479   0.2161   4.7649   1.6884   6.1406   1.7020 -1.375709 2.397434 
1 1 1   34   17    8 o   6.2780   1.1571   0.4595   0.1481   0.3660   0.2014   0.5694   0.2185   5.5739   1.6735   6.9822   1.5983 -1.408226 2.314140 
1 1 1   34   17    9 o   15.515   0.4952   2.4729   0.1535   2.5451   0.2139   2.3963   0.2203   15.760   0.6786   15.269   0.7214 0.4914770 0.9903875 
1 1 1   34   17   10 o   12.631   0.5840   1.6593   0.1471   1.7779   0.2062   1.5366   0.2098   13.113   0.7864   12.149   0.8636 0.9631214 1.167944 
1 1 1   34   17   11 o   4.9880   1.1859   0.2858   0.1412   0.2347   0.2008   0.3357   0.1985   4.6501   1.6797   5.3259   1.6744 -0.6757617 2.371725 
1 1 1   34   17   12 o   9.4978   0.7214   0.9565   0.1370   0.9178   0.1919   0.9967   0.1956   9.2957   1.0320   9.6999   1.0082 -0.4041891 1.442768 
1 1 1   34   17   13 o   8.4293   0.8021   0.7652   0.1349   0.7019   0.1885   0.8317   0.1932   8.0522   1.1708   8.8064   1.0968 -0.7542076 1.604279 
1 1 1   34   17   14 o   5.3391   1.1765   0.3357   0.1376   0.2939   0.1797   0.3950   0.2141   4.9957   1.5958   5.6825   1.7292 -0.6868773 2.353022 
1 1 1   34   17   15 o   9.9363   0.6469   1.0427   0.1282   1.0838   0.1773   0.9977   0.1855   10.165   0.8722   9.7077   0.9557 0.4572172 1.293827 
1 1 1   34   17   16 o   4.8448   1.1094   0.2751   0.1230   0.2395   0.1692   0.3149   0.1792   4.5652   1.5508   5.1244   1.5869 -0.5591021 2.218810 
1 1 1   34   17   17 o   7.9819   0.7856   0.7114   0.1179   0.8921   0.1653   0.5242   0.1683   9.1872   0.8999   6.7765   1.2881 2.410741 1.571263 
1 1 1   34   17   18 o   9.7228   0.5935   0.9979   0.1150   1.0529   0.1599   0.9387   0.1657   10.026   0.7972   9.4200   0.8794 0.6056099 1.187014 
1 1 1   34   17   19 o   5.6252   0.9973   0.3853   0.1143   0.4729   0.1576   0.2883   0.1658   6.3899   1.2788   4.8605   1.5307 1.529381 1.994571 
1 1 1   34   17   20 o   4.9081   1.0364   0.2932   0.1118   0.2226   0.1555   0.3686   0.1607   4.3280   1.4864   5.4881   1.4447 -1.160112 2.072769 
1 1 1   34   17   21 f   5.6476   0.9633   0.3871   0.1077   0.4002   0.1518   0.3737   0.1528   5.7626   1.3410   5.5326   1.3832 0.2300096 1.926567 
1 1 1   34   17   22 o   5.1336   0.9759   0.3274   0.1029   0.3609   0.1445   0.2930   0.1466   5.4310   1.3372   4.8361   1.4219 0.5948997 1.951845 
1 1 1   34   17   23 o   5.6898   0.9084   0.3962   0.1012   0.4465   0.1421   0.3443   0.1443   6.1350   1.2011   5.2447   1.3631 0.8903422 1.816767 
1 1 1   34   17   24 o   2.8145   0.8812   0.0101   0.0983   0.0254   0.1379  -0.0058   0.1402   2.8796   1.2602   2.7495   1.2320 0.1301048 1.762337 
1 1 1   34   17   25 o   10.555   0.4844   1.1909   0.1010   1.0669   0.1492   1.2958   0.1372   9.9873   0.7471   11.122   0.6169 -1.135002 0.9688293 
1 1 1   34   17   26 o   3.4001   0.9118   0.1135   0.0907   0.1958   0.1279   0.0302   0.1287   3.9686   1.3481   2.8315   1.2280 1.137114 1.823562 
1 1 1   34   17   27 o   6.0398   0.7378   0.4178   0.0872   0.4121   0.1201   0.4241   0.1268   6.0591   0.9912   6.0205   1.0932 0.3867435E-01 1.475605 
1 1 1   34   17   28 o   2.4122   0.7874  -0.0558   0.0879  -0.0785   0.1172  -0.0265   0.1328   2.2300   1.0449   2.5945   1.1783 -0.3645163 1.574842 
1 1 1   34   17   29 o   7.5222   0.5102   0.6014   0.0766   0.6508   0.1107   0.5561   0.1061   7.8267   0.7074   7.2176   0.7353 0.6090541 1.020334 
1 1 1   34   17   30 o   5.9089   0.6419   0.3851   0.0757   0.4117   0.1077   0.3591   0.1065   6.1278   0.8791   5.6900   0.9355 0.4378004 1.283737 
1 1 1   34   17   31 o   3.8347   0.8343   0.1762   0.0719   0.2216   0.1022   0.1317   0.1012   4.2784   1.1639   3.3910   1.1956 0.8873918 1.668543 
1 1 1   34   17   32 o   3.6377   0.8771   0.1575   0.0766   0.1657   0.1097   0.1497   0.1071   3.7110   1.2484   3.5643   1.2324 0.1467078 1.754248 
1 1 1   34   17   33 o   3.1242   0.8155   0.1035   0.0675   0.0935   0.0948   0.1138   0.0961   3.0313   1.1443   3.2170   1.1621 -0.1856756 1.630970 
1 1 1   34   17   34 o   3.5127   0.8323   0.1445   0.0696   0.1198   0.0993   0.1683   0.0975   3.2810   1.1816   3.7444   1.1724 -0.4633980 1.664554 
1 1 1   34   17   35 o   2.7164   0.7885   0.0371   0.0721  -0.0267   0.1009   0.1036   0.1030   2.2787   1.0319   3.1542   1.1925 -0.8754334 1.576978 
1 1 1   34   17   36 o   4.5820   0.6904   0.2435   0.0628   0.3108   0.0877   0.1727   0.0899   5.3559   0.8186   3.8081   1.1121 1.547827 1.380893 
1 1 1   34   17   37 o   2.3543   0.7287   0.0029   0.0658  -0.0202   0.0983   0.0215   0.0885   2.2826   1.0268   2.4259   1.0343 -0.1433504 1.457432 
1 1 1   34   17   38 o   3.8712   0.6897   0.1753   0.0559   0.2412   0.0785   0.1077   0.0795   4.6351   0.8786   3.1072   1.0633 1.527884 1.379324 
1 1 1   34   17   39 o   2.8908   0.6931   0.0915   0.0479   0.0816   0.0715   0.0995   0.0645   2.8000   1.0034   2.9815   0.9564 -0.1815350 1.386196 
1 1 1   34   17   40 o   2.4080   0.6582   0.0346   0.0474  -0.0081   0.0626   0.0918   0.0725   1.9030   0.8402   2.9131   1.0133 -1.010070 1.316300 
1 1 1   34   17   41 o   1.8315   0.5669  -0.0086   0.0402  -0.0292   0.0555   0.0141   0.0583   1.6472   0.7517   2.0158   0.8487 -0.3685950 1.133761 
1 1 1   34   18    0 o   2.2974   1.0911  -0.0355   0.1934  -0.0355   0.1934  -0.0355   0.1934   2.2974   1.5430   2.2974   1.5430 0.000000 0.000000 
1 1 1   34   18    1 o   10.080   0.6985   1.0766   0.1408   1.0816   0.2010   1.0717   0.1973   10.100   0.9950   10.061   0.9807 0.3818703E-01 1.397016 
1 1 1   34   18    2 o   5.8907   1.0807   0.4082   0.1387   0.6172   0.1985   0.2086   0.1939   7.3411   1.4020   4.4403   1.6451 2.900848 2.161435 
1 1 1   34   18    3 o   4.4271   1.1689   0.1956   0.1427   0.1117   0.1990   0.2844   0.2047   3.9123   1.5998   4.9419   1.7046 -1.029634 2.337719 
1 1 1   34   18    4 o   7.4174   1.0193   0.6344   0.1457   0.6538   0.2106   0.6166   0.2019   7.5217   1.4518   7.3132   1.4312 0.2085099 2.038636 
1 1 1   34   18    5 o   10.961   0.6517   1.2673   0.1426   1.1882   0.2025   1.3450   0.2008   10.601   0.9552   11.321   0.8867 -0.7201786 1.303316 
1 1 1   34   18    6 o   6.7499   1.0815   0.5404   0.1429   0.4855   0.2039   0.5933   0.2002   6.3521   1.6039   7.1478   1.4512 -0.7956309 2.163027 
1 1 1   34   18    7 o   5.8937   1.1254   0.4167   0.1374   0.5034   0.1983   0.3366   0.1905   6.5015   1.5458   5.2859   1.6361 1.215548 2.250869 
1 1 1   34   18    8 o   10.186   0.6392   1.0946   0.1300   1.1306   0.1811   1.0564   0.1867   10.376   0.8729   9.9952   0.9339 0.3808317 1.278318 
1 1 1   34   18    9 o   3.6260   1.0595   0.0820   0.1259   0.0369   0.1775   0.1278   0.1787   3.3864   1.4550   3.8655   1.5405 -0.4791243 2.119027 
1 1 1   34   18   10 f   7.0008   0.9203   0.5590   0.1240   0.5491   0.1725   0.5697   0.1783   6.9417   1.2907   7.0598   1.3121 -0.1181021 1.840528 
1 1 1   34   18   11 o   4.4167   1.0912   0.2187   0.1214   0.2856   0.1713   0.1510   0.1722   4.8827   1.5577   3.9507   1.5284 0.9320228 2.182335 
1 1 1   34   18   12 o   13.007   0.4712   1.7511   0.1221   1.9154   0.1729   1.5875   0.1726   13.636   0.6341   12.377   0.6971 1.259520 0.9423352 
1 1 1   34   18   13 o   4.3468   1.0760   0.2176   0.1164   0.2531   0.1627   0.1805   0.1665   4.6030   1.5208   4.0905   1.5227 0.5125260 2.152096 
1 1 1   34   18   14 o   5.4368   1.0020   0.3544   0.1117   0.2723   0.1537   0.4464   0.1627   4.7392   1.4700   6.1344   1.3622 -1.395257 2.004085 
1 1 1   34   18   15 o   11.840   0.4736   1.4613   0.1117   1.5057   0.1524   1.4097   0.1640   12.060   0.6318   11.621   0.7058 0.4396133 0.9472932 
1 1 1   34   18   16 o   10.141   0.5326   1.0895   0.1073   1.2038   0.1495   0.9682   0.1540   10.730   0.6966   9.5527   0.8058 1.177209 1.065189 
1 1 1   34   18   17 o   13.370   0.4045   1.8347   0.1078   1.6974   0.1455   2.0018   0.1605   12.823   0.5673   13.918   0.5767 -1.094897 0.8089665 
1 1 1   34   18   18 o   3.2482   0.9422   0.0729   0.1012   0.1426   0.1437   0.0044   0.1424   3.6450   1.3995   2.8515   1.2619 0.7935162 1.884443 
1 1 1   34   18   19 o   5.1775   0.9322   0.3328   0.0968   0.3341   0.1350   0.3314   0.1389   5.2014   1.3001   5.1537   1.3362 0.4768944E-01 1.864345 
1 1 1   34   18   20 o   3.5046   0.9526   0.1344   0.0943   0.1559   0.1322   0.1122   0.1345   3.6547   1.3575   3.3545   1.3367 0.3002355 1.905166 
1 1 1   34   18   21 o   8.6269   0.5276   0.7965   0.0909   0.8132   0.1268   0.7787   0.1305   8.7357   0.7255   8.5181   0.7663 0.2175560 1.055212 
1 1 1   34   18   22 o   2.8181   0.8588   0.0338   0.0880   0.0382   0.1244   0.0295   0.1244   2.8418   1.2194   2.7944   1.2096 0.4736066E-01 1.717565 
1 1 1   34   18   23 o   3.8533   0.8841   0.1700   0.0839   0.0796   0.1152   0.2718   0.1222   3.0362   1.2262   4.6705   1.2739 -1.634243 1.768156 
1 1 1   34   18   24 o   4.6569   0.8878   0.2722   0.0850   0.2376   0.1295   0.2985   0.1127   4.3253   1.3508   4.9885   1.1524 -0.6631956 1.775529 
1 1 1   34   18   25 o   2.8311   0.8248   0.0495   0.0771   0.0029   0.1067   0.1004   0.1116   2.4954   1.0998   3.1669   1.2294 -0.6714268 1.649542 
1 1 1   34   18   26 o   5.6593   0.6615   0.3588   0.0729   0.3204   0.1022   0.3987   0.1041   5.2773   1.0044   6.0413   0.8612 -0.7639608 1.323032 
1 1 1   34   18   27 o   3.3722   0.8810   0.1265   0.0787   0.1327   0.1047   0.1186   0.1192   3.4084   1.2147   3.3360   1.2765 0.7234502E-01 1.762059 
1 1 1   34   18   28 o   3.4870   0.8946   0.1394   0.0808   0.1535   0.1123   0.1242   0.1164   3.6027   1.2607   3.3714   1.2694 0.2312410 1.789115 
1 1 1   34   18   29 o   3.2251   0.8753   0.1072   0.0793   0.0973   0.1099   0.1180   0.1145   3.1345   1.2193   3.3157   1.2563 -0.1811831 1.750695 
1 1 1   34   18   30 o   4.2297   0.8405   0.2176   0.0739   0.2101   0.1017   0.2260   0.1077   4.1617   1.1721   4.2976   1.2049 -0.1359158 1.680931 
1 1 1   34   18   31 o   2.6231   0.7923   0.0284   0.0734   0.0182   0.0998   0.0403   0.1084   2.5165   1.0863   2.7297   1.1536 -0.2132721 1.584530 
1 1 1   34   18   32 o   2.8508   0.7895   0.0719   0.0664   0.0970   0.0912   0.0435   0.0969   3.0457   1.1284   2.6559   1.1046 0.3897641 1.579034 
1 1 1   34   18   33 o   3.0338   0.7869   0.0952   0.0629   0.0747   0.0858   0.1190   0.0925   2.8147   1.0810   3.2530   1.1437 -0.4383514 1.573730 
1 1 1   34   18   34 o   2.5380   0.7331   0.0397   0.0601   0.0702   0.0846   0.0086   0.0856   2.7671   1.0710   2.3089   1.0013 0.4582345 1.466220 
1 1 1   34   18   35 o   2.4311   0.7016   0.0368   0.0540   0.0208   0.0733   0.0556   0.0797   2.2569   0.9508   2.6053   1.0319 -0.3484464 1.403190 
1 1 1   34   18   36 o   2.4716   0.7260   0.0286   0.0600   0.0660   0.0875  -0.0046   0.0825   2.7532   1.0842   2.1900   0.9659 0.5632436 1.452038 
1 1 1   34   18   37 f   3.0141   0.6987   0.0993   0.0488   0.0794   0.0653   0.1242   0.0733   2.7442   0.9614   3.2841   1.0141 -0.5399463 1.397386 
1 1 1   34   18   38 o   2.1665   0.6448   0.0184   0.0475   0.0184   0.0653   0.0183   0.0694   2.1419   0.8995   2.1912   0.9242 -0.4933810E-01 1.289666 
1 1 1   34   18   39 o   2.4011   0.6652   0.0353   0.0513   0.0855   0.0676  -0.0325   0.0787   2.8237   0.9792   1.9784   0.9007 0.8452682 1.330470 
1 1 1   34   19    0 o   3.9621   1.3056   0.2566   0.1616   0.2566   0.1616   0.2566   0.1616   3.9621   1.8464   3.9621   1.8464 0.000000 0.000000 
1 1 1   34   19    1 o   5.0759   1.0666   0.3157   0.1160   0.3171   0.1579   0.3139   0.1711   5.1062   1.4676   5.0456   1.5482 0.6064367E-01 2.133260 
1 1 1   34   19    2 o   5.0029   1.0712   0.3081   0.1168   0.3318   0.1586   0.2800   0.1727   5.2225   1.4613   4.7832   1.5667 0.4392595 2.142458 
1 1 1   34   19    3 o   9.6856   0.5805   0.9903   0.1125   0.9786   0.1585   1.0023   0.1596   9.6263   0.8232   9.7449   0.8188 -0.1186171 1.161061 
1 1 1   34   19    4 o   6.9348   0.8512   0.5458   0.1152   0.5165   0.1655   0.5734   0.1604   6.6625   1.2882   7.2071   1.1129 -0.5446658 1.702399 
1 1 1   34   19    5 o   7.5503   0.7679   0.6279   0.1159   0.6163   0.1660   0.6388   0.1618   7.4662   1.1115   7.6344   1.0599 -0.1681719 1.535871 
1 1 1   34   19    6 o   7.9200   0.7368   0.6868   0.1167   0.7019   0.1659   0.6720   0.1642   8.0106   1.0353   7.8293   1.0488 0.1812949 1.473655 
1 1 1   34   19    7 o   11.141   0.5260   1.3030   0.1170   1.2099   0.1641   1.3993   0.1669   10.721   0.7655   11.562   0.7217 -0.8409014 1.052013 
1 1 1   34   19    8 o   3.0893   0.9650   0.0078   0.1173   0.0222   0.1658  -0.0066   0.1660   3.1518   1.3805   3.0269   1.3488 0.1248674 1.929995 
1 1 1   34   19    9 o   4.3094   1.0737   0.2238   0.1156   0.1926   0.1624   0.2560   0.1647   4.0825   1.5068   4.5363   1.5300 -0.4537959 2.147406 
1 1 1   34   19   10 o   2.7877   0.8976  -0.0664   0.1138  -0.1717   0.1617   0.0372   0.1603   2.4160   1.1597   3.1594   1.3704 -0.7433941 1.795198 
1 1 1   34   19   11 o   3.8998   1.0308   0.1728   0.1097   0.1311   0.1609   0.2090   0.1499   3.6511   1.4597   4.1485   1.4559 -0.4973593 2.061609 
1 1 1   34   19   12 f   3.0448   0.9317   0.0327   0.1050   0.0706   0.1522  -0.0017   0.1451   3.2480   1.3695   2.8416   1.2637 0.4063621 1.863443 
1 1 1   34   19   13 o   4.8594   0.9823   0.3002   0.1020   0.3551   0.1427   0.2430   0.1458   5.3445   1.3373   4.3743   1.4393 0.9701886 1.964688 
1 1 1   34   19   14 o   5.5365   0.9003   0.3756   0.0987   0.2864   0.1360   0.4748   0.1435   4.7500   1.3613   6.3229   1.1786 -1.572931 1.800626 
1 1 1   34   19   15 o   6.6658   0.7462   0.5037   0.0992   0.4634   0.1353   0.5505   0.1459   6.3736   1.0617   6.9579   1.0487 -0.5843115 1.492315 
1 1 1   34   19   16 o   9.5323   0.4876   0.9654   0.0925   1.0592   0.1302   0.8699   0.1315   10.031   0.6492   9.0331   0.7276 0.9982367 0.9751080 
1 1 1   34   19   17 o   5.0198   0.8773   0.3134   0.0891   0.3820   0.1244   0.2412   0.1277   5.6765   1.1360   4.3632   1.3372 1.313282 1.754593 
1 1 1   34   19   18 o   6.7870   0.6376   0.5090   0.0860   0.5631   0.1211   0.4538   0.1223   7.1930   0.8418   6.3811   0.9579 0.8119082 1.275237 
1 1 1   34   19   19 o   5.0161   0.8499   0.3058   0.0850   0.2446   0.1180   0.3716   0.1224   4.4334   1.2672   5.5987   1.1330 -1.165312 1.699837 
1 1 1   34   19   20 o   9.1035   0.4403   0.8689   0.0801   0.8315   0.1129   0.9069   0.1137   8.8982   0.6342   9.3087   0.6109 -0.4104605 0.8805993 
1 1 1   34   19   21 o   7.2362   0.5367   0.5628   0.0770   0.4775   0.1080   0.6508   0.1097   6.6414   0.8134   7.8310   0.7004 -1.189620 1.073407 
1 1 1   34   19   22 o   4.2363   0.8325   0.2183   0.0743   0.2626   0.1048   0.1737   0.1052   4.6839   1.1305   3.7888   1.2223 0.8951883 1.664908 
1 1 1   34   19   23 o   3.5447   0.8524   0.1405   0.0811   0.0308   0.1220   0.2272   0.1085   2.7827   1.2011   4.3068   1.2099 -1.524097 1.704884 
1 1 1   34   19   24 o   2.8413   0.8294   0.0499   0.0784   0.0997   0.1117   0.0017   0.1100   3.1617   1.2297   2.5209   1.1132 0.6407812 1.658728 
1 1 1   34   19   25 o   3.0449   0.8177   0.0737   0.0748  -0.0093   0.1039   0.1634   0.1079   2.3999   1.0682   3.6899   1.2385 -1.290049 1.635482 
1 1 1   34   19   26 o   4.5438   0.8408   0.2485   0.0767   0.2289   0.1010   0.2750   0.1177   4.3605   1.1441   4.7272   1.2323 -0.3667307 1.681501 
1 1 1   34   19   27 o   4.3917   0.7775   0.2316   0.0686   0.2602   0.0939   0.1989   0.1004   4.7315   1.0218   4.0519   1.1721 0.6795712 1.554943 
1 1 1   34   19   28 o   4.5578   0.7076   0.2455   0.0655   0.3397   0.0913   0.1453   0.0941   5.6011   0.8152   3.5145   1.1567 2.086634 1.415124 
1 1 1   34   19   29 o   3.6992   0.7747   0.1624   0.0622   0.1897   0.0867   0.1334   0.0892   4.0072   1.0642   3.3913   1.1261 0.6158566 1.549426 
1 1 1   34   19   30 o   2.8094   0.7366   0.0751   0.0562   0.0446   0.0774   0.1091   0.0817   2.4910   1.0053   3.1278   1.0771 -0.6368825 1.473292 
1 1 1   34   19   31 o   3.0880   0.7042   0.1046   0.0525   0.1517   0.0732   0.0545   0.0754   3.6167   0.9851   2.5592   1.0067 1.057476 1.408461 
1 1 1   34   19   32 o   3.4521   0.6903   0.1369   0.0498   0.1223   0.0685   0.1534   0.0726   3.2651   0.9754   3.6390   0.9769 -0.3739552 1.380528 
1 1 1   34   19   33 o   2.3520   0.6582   0.0370   0.0471   0.0076   0.0653   0.0691   0.0681   2.0562   0.8830   2.6478   0.9763 -0.5916047 1.316362 
1 1 1   34   19   34 o   4.3474   0.5196   0.2024   0.0439   0.1738   0.0594   0.2369   0.0652   3.9659   0.7772   4.7289   0.6898 -0.7630143 1.039144 
1 1 1   34   19   35 o   2.5168   0.6483   0.0588   0.0436   0.0876   0.0624   0.0313   0.0609   2.8301   0.9420   2.2036   0.8910 0.6265090 1.296638 
1 1 1   34   19   36 o   2.4074   0.6361   0.0536   0.0412   0.0560   0.0585   0.0513   0.0580   2.4355   0.9031   2.3793   0.8960 0.5616951E-01 1.272206 
1 1 1   34   20    0 o   1.8197   0.8846  -0.0536   0.1406  -0.0536   0.1406  -0.0536   0.1406   1.8197   1.2510   1.8197   1.2510 0.000000 0.000000 
1 1 1   34   20    1 o   3.3104   0.9641   0.0937   0.1028   0.0862   0.1412   0.1020   0.1499   3.2423   1.3400   3.3784   1.3864 -0.1360865 1.928133 
1 1 1   34   20    2 o   3.7221   0.9812   0.1567   0.1019   0.2193   0.1393   0.0847   0.1495   4.1690   1.4073   3.2753   1.3678 0.8936949 1.962452 
1 1 1   34   20    3 o   4.6230   0.9537   0.2705   0.0970   0.1932   0.1370   0.3481   0.1373   3.9561   1.3917   5.2900   1.3043 -1.333941 1.907349 
1 1 1   34   20    4 o   4.4993   0.9778   0.2602   0.0976   0.2227   0.1417   0.2939   0.1345   4.1829   1.4192   4.8157   1.3453 -0.6328225 1.955500 
1 1 1   34   20    5 o   8.0441   0.5928   0.7035   0.0954   0.6843   0.1337   0.7235   0.1361   7.9289   0.8429   8.1594   0.8338 -0.2305822 1.185672 
1 1 1   34   20    6 o   6.5433   0.7389   0.4867   0.0966   0.5000   0.1356   0.4730   0.1377   6.6531   1.0190   6.4334   1.0702 0.2197151 1.477714 
1 1 1   34   20    7 o   2.5474   0.8222  -0.0446   0.0947  -0.0920   0.1323   0.0051   0.1354   2.3357   1.0975   2.7591   1.2246 -0.4233594 1.644406 
1 1 1   34   20    8 o   4.0607   0.9779   0.2061   0.0968   0.1571   0.1376   0.2542   0.1362   3.6737   1.3810   4.4478   1.3849 -0.7741010 1.955778 
1 1 1   34   20    9 o   9.7563   0.4839   1.0067   0.0944   1.0540   0.1354   0.9619   0.1316   9.9843   0.6780   9.5283   0.6907 0.4560537 0.9678741 
1 1 1   34   20   10 o   3.7320   0.9562   0.1613   0.0948   0.2241   0.1347   0.0997   0.1335   4.1965   1.3839   3.2675   1.3198 0.9289575 1.912341 
1 1 1   34   20   11 f   5.1942   0.8880   0.3335   0.0914   0.3569   0.1274   0.3088   0.1311   5.4262   1.2058   4.9622   1.3038 0.4639707 1.775903 
1 1 1   34   20   12 o   4.9907   0.9251   0.3124   0.0939   0.3498   0.1347   0.2771   0.1309   5.3078   1.2817   4.6737   1.3345 0.6341276 1.850264 
1 1 1   34   20   13 o   6.3767   0.7561   0.4757   0.0921   0.3828   0.1333   0.5606   0.1274   5.6120   1.2214   7.1413   0.8918 -1.529304 1.512275 
1 1 1   34   20   14 f   4.7925   0.9130   0.2883   0.0902   0.2501   0.1285   0.3253   0.1266   4.4413   1.3376   5.1437   1.2430 -0.7024708 1.825968 
1 1 1   34   20   15 o   3.1106   0.8752   0.0836   0.0840   0.1341   0.1178   0.0314   0.1197   3.4537   1.2818   2.7676   1.1921 0.6861508 1.750482 
1 1 1   34   20   16 o   7.3596   0.5782   0.5971   0.0832   0.6719   0.1122   0.5057   0.1240   7.9539   0.7052   6.7653   0.9164 1.188545 1.156377 
1 1 1   34   20   17 o   5.2027   0.7589   0.3189   0.0764   0.3507   0.1062   0.2848   0.1098   5.5310   0.9967   4.8743   1.1447 0.6567459 1.517808 
1 1 1   34   20   18 o   4.4735   0.8204   0.2465   0.0761   0.3060   0.1040   0.1780   0.1117   5.1237   1.0511   3.8233   1.2598 1.300400 1.640733 
1 1 1   34   20   19 o   6.7313   0.5746   0.4904   0.0773   0.4880   0.1086   0.4929   0.1102   6.7173   0.8082   6.7453   0.8170 -0.2799797E-01 1.149202 
1 1 1   34   20   20 o   2.5780   0.7922   0.0139   0.0766  -0.0079   0.1076   0.0364   0.1091   2.4454   1.0878   2.7107   1.1519 -0.2653594 1.584400 
1 1 1   34   20   21 o   12.193   0.2964   1.5074   0.0720   1.3616   0.0970   1.6858   0.1073   11.542   0.4204   12.845   0.4179 -1.302308 0.5927420 
1 1 1   34   20   22 o   4.6966   0.8288   0.2684   0.0781   0.2328   0.1122   0.3019   0.1088   4.3454   1.2333   5.0478   1.1076 -0.7023549 1.657635 
1 1 1   34   20   23 o   3.6981   0.8368   0.1603   0.0720   0.1102   0.0999   0.2145   0.1039   3.1976   1.1816   4.1985   1.1852 -1.000889 1.673572 
1 1 1   34   20   24 o   3.0091   0.8176   0.0845   0.0701   0.0518   0.0959   0.1221   0.1028   2.7070   1.1094   3.3112   1.2014 -0.6041944 1.635290 
1 1 1   34   20   25 o   3.1668   0.8066   0.1074   0.0692   0.1536   0.0903   0.0415   0.1079   3.6002   1.1284   2.7333   1.1528 0.8668914 1.613130 
1 1 1   34   20   26 o   5.6391   0.5165   0.3402   0.0578   0.2964   0.0817   0.3844   0.0819   5.2498   0.7778   6.0285   0.6796 -0.7786322 1.032900 
1 1 1   34   20   27 o   2.5254   0.7239   0.0446   0.0568   0.0347   0.0774   0.0560   0.0836   2.4105   0.9936   2.6402   1.0530 -0.2297034 1.447810 
1 1 1   34   20   28 o   3.3580   0.7119   0.1304   0.0516   0.1341   0.0715   0.1264   0.0745   3.4060   0.9903   3.3101   1.0231 0.9593177E-01 1.423887 
1 1 1   34   20   29 o   2.1165   0.6478   0.0025   0.0509  -0.0154   0.0706   0.0219   0.0733   1.9672   0.8780   2.2658   0.9527 -0.2986056 1.295557 
1 1 1   34   20   30 o   3.2690   0.6453   0.1216   0.0465   0.1713   0.0648   0.0690   0.0667   3.8998   0.8547   2.6383   0.9669 1.261534 1.290508 
1 1 1   34   20   31 o   2.3407   0.6347   0.0294   0.0468  -0.0336   0.0666   0.0911   0.0658   1.7987   0.8218   2.8827   0.9674 -1.084014 1.269343 
1 1 1   34   20   32 o   1.8216   0.5771  -0.0192   0.0438  -0.0033   0.0613  -0.0358   0.0626   1.9193   0.8401   1.7239   0.7915 0.1954174 1.154244 
1 1 1   34   20   33 o   2.7225   0.5868   0.0744   0.0403   0.1352   0.0562   0.0103   0.0577   3.4705   0.8214   1.9744   0.8384 1.496042 1.173677 
1 1 1   34   20   34 o   3.6152   0.7710   0.1501   0.0585   0.1716   0.0982   0.1383   0.0728   3.7763   1.1757   3.4540   0.9976 0.3222802 1.541917 
1 1 1   34   21    0 o   1.5823   0.7870  -0.0965   0.1278  -0.0965   0.1278  -0.0965   0.1278   1.5823   1.1129   1.5823   1.1129 0.000000 0.000000 
1 1 1   34   21    1 o   5.0699   0.8337   0.3106   0.0831   0.2886   0.1170   0.3330   0.1180   4.8625   1.2072   5.2773   1.1501 -0.4148793 1.667388 
1 1 1   34   21    2 o   9.7102   0.4233   0.9862   0.0821   1.0291   0.1152   0.9418   0.1171   9.9383   0.5795   9.4821   0.6173 0.4562407 0.8466883 
1 1 1   34   21    3 o   4.0188   0.8929   0.1801   0.0868   0.0761   0.1152   0.3164   0.1319   3.0118   1.2221   5.0259   1.3020 -2.014060 1.785740 
1 1 1   34   21    4 o   3.2540   0.8943   0.1081   0.0835   0.1003   0.1216   0.1150   0.1150   3.2147   1.2739   3.2932   1.2554 -0.7853079E-01 1.788556 
1 1 1   34   21    5 o   2.7219   0.8269   0.0146   0.0843  -0.0539   0.1184   0.0851   0.1201   2.3417   1.0804   3.1021   1.2522 -0.7604189 1.653859 
1 1 1   34   21    6 o   3.7447   0.9113   0.1694   0.0828   0.1723   0.1153   0.1663   0.1189   3.7707   1.2800   3.7188   1.2974 0.5197811E-01 1.822510 
1 1 1   34   21    7 o   3.3705   0.8715   0.1132   0.0828   0.2010   0.1171   0.0257   0.1170   4.0271   1.2886   2.7138   1.1738 1.313251 1.743053 
1 1 1   34   21    8 o   8.5824   0.4641   0.7772   0.0795   0.8024   0.1105   0.7502   0.1145   8.7427   0.6321   8.4221   0.6797 0.3206387 0.9282015 
1 1 1   34   21    9 o   3.1108   0.8574   0.0799   0.0812   0.0088   0.1124   0.1572   0.1173   2.5816   1.1336   3.6401   1.2867 -1.058584 1.714830 
1 1 1   34   21   10 o   3.5920   0.8847   0.1521   0.0783   0.1389   0.1102   0.1654   0.1111   3.4749   1.2455   3.7091   1.2568 -0.2341790 1.769391 
1 1 1   34   21   11 o   6.6408   0.5916   0.4818   0.0780   0.5305   0.1089   0.4305   0.1119   7.0248   0.7753   6.2568   0.8939 0.7679729 1.183285 
1 1 1   34   21   12 o   4.3077   0.8842   0.2296   0.0806   0.2327   0.1157   0.2266   0.1125   4.3310   1.2598   4.2844   1.2411 0.4656982E-01 1.768468 
1 1 1   34   21   13 o   4.4966   0.9017   0.2515   0.0848   0.2691   0.1228   0.2355   0.1172   4.6423   1.2813   4.3509   1.2691 0.2914081 1.803433 
1 1 1   34   21   14 o   5.2639   0.7983   0.3297   0.0815   0.3159   0.1170   0.3427   0.1136   5.1252   1.1672   5.4027   1.0895 -0.2775049 1.596626 
1 1 1   34   21   15 o   3.4348   0.9149   0.1304   0.0859   0.1443   0.1191   0.1154   0.1240   3.5380   1.2922   3.3316   1.2955 0.2064433 1.829824 
1 1 1   34   21   16 o   3.2761   0.8681   0.1058   0.0812   0.0353   0.1152   0.1754   0.1145   2.7544   1.1776   3.7977   1.2758 -1.043382 1.736189 
1 1 1   34   21   17 o   10.567   0.3993   1.1622   0.0835   1.1702   0.1109   1.1518   0.1269   10.639   0.5214   10.495   0.6048 0.1433153 0.7985101 
1 1 1   34   21   18 o   4.7297   0.7922   0.2665   0.0740   0.2379   0.1031   0.2969   0.1062   4.4420   1.1514   5.0174   1.0885 -0.5753798 1.584469 
1 1 1   34   21   19 f   6.3066   0.5570   0.4287   0.0700   0.4308   0.0955   0.4262   0.1030   6.3431   0.7525   6.2701   0.8215 0.7291698E-01 1.114060 
1 1 1   34   21   20 o   2.8014   0.8000   0.0549   0.0710   0.0115   0.0982   0.1024   0.1027   2.4603   1.0700   3.1425   1.1897 -0.6822104 1.600062 
1 1 1   34   21   21 o   4.4581   0.7341   0.2328   0.0643   0.2437   0.0907   0.2217   0.0912   4.5792   1.0167   4.3371   1.0592 0.2420955 1.468162 
1 1 1   34   21   22 o   2.9361   0.7771   0.0872   0.0615   0.0862   0.0850   0.0883   0.0890   2.9160   1.0873   2.9561   1.1105 -0.4011250E-01 1.554202 
1 1 1   34   21   23 o   2.5608   0.7198   0.0488   0.0564   0.0776   0.0784   0.0178   0.0813   2.7974   1.0439   2.3243   0.9913 0.4730988 1.439581 
1 1 1   34   21   24 o   2.5240   0.7126   0.0467   0.0546   0.0281   0.0747   0.0682   0.0801   2.3299   0.9696   2.7180   1.0446 -0.3881309 1.425250 
1 1 1   34   21   25 o   3.4143   0.6739   0.1336   0.0500   0.1815   0.0704   0.0851   0.0709   3.9950   0.9028   2.8336   1.0007 1.161466 1.347725 
1 1 1   34   21   26 o   4.7676   0.5170   0.2473   0.0468   0.1832   0.0652   0.3151   0.0671   4.0479   0.8340   5.4873   0.6111 -1.439395 1.033926 
1 1 1   34   21   27 f   3.2236   0.6725   0.1188   0.0464   0.1262   0.0655   0.1113   0.0658   3.3184   0.9423   3.1289   0.9598 0.1895332 1.345080 
1 1 1   34   21   28 o   2.4070   0.6249   0.0329   0.0455  -0.0349   0.0629   0.1075   0.0660   1.7334   0.7947   3.0807   0.9645 -1.347312 1.249774 
1 1 1   34   21   29 o   1.8372   0.5817  -0.0171   0.0442  -0.0133   0.0616  -0.0212   0.0634   1.8501   0.8230   1.8243   0.8223 0.2583420E-01 1.163388 
1 1 1   34   21   30 o   2.0032   0.5980   0.0125   0.0411   0.0057   0.0570   0.0198   0.0594   1.9253   0.8257   2.0811   0.8653 -0.1558019 1.196056 
1 1 1   34   21   31 o   3.0809   0.8465   0.0829   0.0785   0.0197   0.1113   0.1454   0.1107   2.6314   1.1418   3.5304   1.2500 -0.8990359 1.692940 
1 1 1   34   22    0 o   6.1514   0.5947   0.4044   0.1017   0.4044   0.1017   0.4044   0.1017   6.1514   0.8410   6.1514   0.8410 0.000000 0.000000 
1 1 1   34   22    1 o   2.5055   0.7759   0.0047   0.0747   0.0331   0.1069  -0.0224   0.1046   2.6715   1.1378   2.3395   1.0554 0.3319623 1.551865 
1 1 1   34   22    2 o   2.5182   0.7747   0.0121   0.0732  -0.0021   0.1032   0.0264   0.1037   2.4335   1.0760   2.6028   1.1150 -0.1693711 1.549474 
1 1 1   34   22    3 o   3.0666   0.8429   0.0897   0.0747   0.1146   0.1073   0.0662   0.1040   3.2628   1.2206   2.8705   1.1628 0.3922820 1.685795 
1 1 1   34   22    4 o   4.5937   0.8238   0.2555   0.0763   0.2197   0.1077   0.2916   0.1081   4.2348   1.2102   4.9526   1.1181 -0.7177258 1.647633 
1 1 1   34   22    5 o   3.7593   0.7355   0.1407   0.0733  -0.0269   0.1023   0.3170   0.1050   2.2935   1.0388   5.2251   1.0415 -2.931567 1.471048 
1 1 1   34   22    6 o   3.1054   0.8404   0.0973   0.0730   0.0872   0.1020   0.1078   0.1044   3.0157   1.1746   3.1951   1.2023 -0.1793909 1.680825 
1 1 1   34   22    7 o   3.5134   0.8316   0.1385   0.0727   0.0719   0.1020   0.2075   0.1038   2.8993   1.1607   4.1275   1.1914 -1.228161 1.663295 
1 1 1   34   22    8 o   3.4206   0.8586   0.1304   0.0762   0.1805   0.1068   0.0782   0.1089   3.8516   1.2299   2.9896   1.1985 0.8620288 1.717280 
1 1 1   34   22    9 o   2.6630   0.7986   0.0204   0.0768  -0.0408   0.1071   0.0851   0.1101   2.2800   1.0419   3.0461   1.2106 -0.7660892 1.597227 
1 1 1   34   22   10 f   6.1452   0.5909   0.4103   0.0726   0.3907   0.1015   0.4308   0.1038   5.9878   0.8477   6.3027   0.8234 -0.3149061 1.181765 
1 1 1   34   22   11 o   5.7263   0.6756   0.3751   0.0735   0.4671   0.1032   0.2804   0.1046   6.5873   0.7832   4.8652   1.1010 1.722194 1.351125 
1 1 1   34   22   12 o   3.9186   0.8088   0.1744   0.0750   0.2927   0.1090   0.0681   0.1033   4.9572   1.1253   2.8801   1.1621 2.077115 1.617616 
1 1 1   34   22   13 o   2.6739   0.7958   0.0379   0.0729   0.0578   0.1012   0.0165   0.1052   2.7905   1.1410   2.5574   1.1097 0.2331624 1.591663 
1 1 1   34   22   14 o   3.1480   0.8441   0.1019   0.0735   0.1204   0.1036   0.0830   0.1043   3.2992   1.2050   2.9969   1.1822 0.3023467 1.688106 
1 1 1   34   22   15 o   2.2181   0.7258  -0.0568   0.0763  -0.0463   0.1067  -0.0678   0.1092   2.2509   1.0334   2.1853   1.0195 0.6554842E-01 1.451663 
1 1 1   34   22   16 o   2.1436   0.6942  -0.0417   0.0673  -0.0221   0.0950  -0.0614   0.0954   2.2353   1.0072   2.0519   0.9556 0.1834383 1.388407 
1 1 1   34   22   17 o   7.6548   0.3894   0.6108   0.0591   0.6329   0.0797   0.5837   0.0882   7.8296   0.5091   7.4799   0.5893 0.3497400 0.7787856 
1 1 1   34   22   18 o   2.9330   0.7674   0.0878   0.0593   0.0813   0.0795   0.0959   0.0892   2.8399   1.0530   3.0261   1.1167 -0.1861889 1.534867 
1 1 1   34   22   19 o   3.2948   0.7658   0.1232   0.0585   0.1032   0.0797   0.1466   0.0863   3.0600   1.0627   3.5297   1.1029 -0.4697042 1.531575 
1 1 1   34   22   20 o   2.5045   0.7190   0.0427   0.0564   0.0284   0.0784   0.0579   0.0812   2.3720   0.9907   2.6370   1.0424 -0.2649658 1.438025 
1 1 1   34   22   21 o   2.7181   0.7115   0.0700   0.0530   0.0355   0.0766   0.1018   0.0735   2.4088   0.9899   3.0274   1.0223 -0.6185343 1.423055 
1 1 1   34   22   22 o   4.3654   0.5686   0.2092   0.0482   0.1719   0.0673   0.2488   0.0692   3.8946   0.8835   4.8361   0.7158 -0.9414356 1.137108 
1 1 1   34   22   23 o   2.3145   0.6639   0.0350   0.0480   0.0345   0.0670   0.0356   0.0689   2.2994   0.9325   2.3295   0.9452 -0.3014135E-01 1.327722 
1 1 1   34   22   24 o   2.0688   0.6269   0.0082   0.0464  -0.0003   0.0648   0.0171   0.0665   1.9904   0.8675   2.1473   0.9053 -0.1568459 1.253887 
1 1 1   34   22   25 o   2.0187   0.6098   0.0045   0.0446   0.0304   0.0630  -0.0215   0.0632   2.2180   0.9023   1.8193   0.8205 0.3987130 1.219563 
1 1 1   34   22   26 o   2.8877   0.6456   0.0929   0.0418   0.0975   0.0583   0.0880   0.0599   2.9480   0.9036   2.8275   0.9224 0.1205790 1.291193 
1 1 1   34   22   27 o   2.3899   0.6325   0.0520   0.0410   0.0628   0.0578   0.0411   0.0582   2.5091   0.9020   2.2706   0.8868 0.2384903 1.264913 
1 1 1   34   23    0 o   3.8663   0.9943   0.2143   0.0997   0.2143   0.0997   0.2143   0.0997   3.8663   1.4061   3.8663   1.4061 0.000000 0.000000 
1 1 1   34   23    1 o   5.1587   0.7078   0.3018   0.0714   0.3615   0.1046   0.2496   0.0978   5.7218   0.9144   4.5955   1.0807 1.126307 1.415668 
1 1 1   34   23    2 o   2.3951   0.7530  -0.0077   0.0724   0.0018   0.1022  -0.0173   0.1027   2.4444   1.0770   2.3458   1.0526 0.9867787E-01 1.505949 
1 1 1   34   23    3 o   2.5098   0.7721   0.0130   0.0724   0.0110   0.1022   0.0150   0.1025   2.4971   1.0888   2.5224   1.0949 -0.2530146E-01 1.544148 
1 1 1   34   23    4 o   4.8029   0.7522   0.2706   0.0703   0.2755   0.1018   0.2662   0.0972   4.8350   1.0798   4.7709   1.0474 0.6410360E-01 1.504351 
1 1 1   34   23    5 o   3.0478   0.8243   0.0928   0.0702   0.1013   0.0981   0.0840   0.1004   3.1140   1.1670   2.9815   1.1646 0.1324744 1.648623 
1 1 1   34   23    6 o   2.6448   0.7953   0.0313   0.0735   0.0172   0.1000   0.0479   0.1083   2.5119   1.0858   2.7776   1.1622 -0.2656796 1.590526 
1 1 1   34   23    7 o   2.7480   0.7954   0.0537   0.0698   0.0359   0.0983   0.0718   0.0991   2.6162   1.1017   2.8798   1.1475 -0.2635851 1.590776 
1 1 1   34   23    8 o   2.1879   0.6981  -0.0370   0.0666  -0.0898   0.0934   0.0178   0.0951   1.9087   0.9057   2.4672   1.0625 -0.5585110 1.396159 
1 1 1   34   23    9 o   3.5621   0.7664   0.1456   0.0644   0.2180   0.0903   0.0706   0.0919   4.3026   1.0559   2.8215   1.1110 1.481071 1.532712 
1 1 1   34   23   10 o   6.5969   0.4740   0.4594   0.0620   0.3867   0.0860   0.5382   0.0895   6.0301   0.7130   7.1637   0.6248 -1.133515 0.9480285 
1 1 1   34   23   11 o   3.6004   0.7786   0.1530   0.0620   0.1785   0.0868   0.1264   0.0886   3.8812   1.0796   3.3196   1.1223 0.5616257 1.557246 
1 1 1   34   23   12 o   4.6644   0.6454   0.2487   0.0584   0.3240   0.0824   0.1724   0.0829   5.5028   0.7484   3.8259   1.0518 1.676877 1.290878 
1 1 1   34   23   13 o   2.4795   0.7227   0.0352   0.0587   0.0603   0.0826   0.0095   0.0834   2.6684   1.0525   2.2905   0.9908 0.3779459 1.445463 
1 1 1   34   23   14 o   2.5623   0.7197   0.0493   0.0558   0.0253   0.0772   0.0753   0.0806   2.3352   0.9796   2.7893   1.0547 -0.4541202 1.439441 
1 1 1   34   23   15 o   3.1352   0.7396   0.1105   0.0545   0.0988   0.0765   0.1226   0.0778   3.0037   1.0414   3.2668   1.0504 -0.2630887 1.479196 
1 1 1   34   23   16 o   1.9682   0.6313  -0.0348   0.0547  -0.0662   0.0760  -0.0011   0.0787   1.7702   0.8318   2.1663   0.9498 -0.3961155 1.262529 
1 1 1   34   23   17 o   2.4898   0.6891   0.0495   0.0506   0.0706   0.0709   0.0276   0.0722   2.6815   0.9943   2.2981   0.9544 0.3834481 1.378200 
1 1 1   34   23   18 o   1.7835   0.5869  -0.0620   0.0515  -0.0999   0.0699  -0.0171   0.0760   1.5363   0.7430   2.0308   0.9087 -0.4944783 1.173761 
1 1 1   34   23   19 o   5.6969   0.4113   0.3383   0.0465   0.2878   0.0647   0.3925   0.0670   5.2417   0.6169   6.1521   0.5443 -0.9103465 0.8226807 
1 1 1   34   23   20 o   1.7744   0.5840  -0.0514   0.0504  -0.0450   0.0729  -0.0572   0.0697   1.8300   0.8457   1.7188   0.8055 0.1111178 1.167927 
1 1 1   34   23   21 o   2.2802   0.6539   0.0336   0.0466   0.0312   0.0649   0.0361   0.0668   2.2478   0.9157   2.3127   0.9338 -0.6491542E-01 1.307829 
1 1 1   34   23   22 o   1.9793   0.6103  -0.0037   0.0459  -0.0231   0.0642   0.0167   0.0657   1.8247   0.8248   2.1338   0.8997 -0.3090962 1.220524 
1 1 1   34   23   23 o   1.9101   0.5900  -0.0109   0.0442   0.0248   0.0620  -0.0477   0.0630   2.1576   0.8896   1.6627   0.7752 0.4949508 1.179940 
1 1 1   34   24    0 o   4.7946   0.7477   0.2729   0.0886   0.2729   0.0886   0.2729   0.0886   4.7946   1.0574   4.7946   1.0574 0.000000 0.000000 
1 1 1   34   24    1 o   2.9406   0.7435   0.0790   0.0605   0.0105   0.0847   0.1503   0.0864   2.3118   0.9993   3.5694   1.1010 -1.257594 1.486920 
1 1 1   34   24    2 o   2.5536   0.7377   0.0437   0.0599   0.0579   0.0844   0.0293   0.0850   2.6623   1.0594   2.4450   1.0267 0.2172630 1.475323 
1 1 1   34   24    3 o   3.3112   0.7720   0.1257   0.0598   0.1054   0.0845   0.1460   0.0847   3.0973   1.0926   3.5251   1.0910 -0.4277511 1.544028 
1 1 1   34   24    4 o   4.0593   0.7353   0.1928   0.0601   0.1706   0.0830   0.2173   0.0872   3.8051   1.0549   4.3136   1.0246 -0.5085511 1.470585 
1 1 1   34   24    5 o   2.3594   0.6909   0.0016   0.0594   0.0855   0.0841  -0.0818   0.0838   2.9051   1.0820   1.8137   0.8595 1.091376 1.381822 
1 1 1   34   24    6 o   1.9109   0.6216  -0.0583   0.0567  -0.0002   0.0804  -0.1159   0.0800   2.1923   0.9606   1.6295   0.7892 0.5628752 1.243239 
1 1 1   34   24    7 o   1.9585   0.6352  -0.0400   0.0566  -0.0230   0.0788  -0.0581   0.0814   2.0321   0.9164   1.8849   0.8797 0.1472454 1.270346 
1 1 1   34   24    8 o   2.7405   0.7364   0.0713   0.0558   0.0733   0.0796   0.0693   0.0782   2.7640   1.0474   2.7170   1.0355 0.4699397E-01 1.472880 
1 1 1   34   24    9 o   3.0949   0.6977   0.0980   0.0552   0.1761   0.0779   0.0189   0.0784   3.8903   0.9966   2.2995   0.9767 1.590773 1.395425 
1 1 1   34   24   10 o   3.2201   0.7369   0.1171   0.0553   0.1479   0.0782   0.0864   0.0782   3.5573   1.0366   2.8828   1.0475 0.6745157 1.473715 
1 1 1   34   24   11 o   2.4791   0.6949   0.0407   0.0530   0.0038   0.0730   0.0817   0.0769   2.1286   0.9242   2.8295   1.0379 -0.7008789 1.389710 
1 1 1   34   24   12 f   2.2086   0.6701   0.0056   0.0542  -0.0263   0.0759   0.0388   0.0774   1.9737   0.8941   2.4435   0.9983 -0.4698907 1.340209 
1 1 1   34   24   13 o   4.8690   0.4871   0.2507   0.0473   0.2274   0.0657   0.2759   0.0682   4.6259   0.7098   5.1121   0.6674 -0.4861593 0.9742901 
1 1 1   34   24   14 o   2.4260   0.6572   0.0357   0.0491  -0.0231   0.0690   0.0963   0.0700   1.8959   0.8561   2.9561   0.9974 -1.060203 1.314400 
1 1 1   34   24   15 o   2.2509   0.6589   0.0269   0.0484   0.0257   0.0684   0.0280   0.0684   2.2410   0.9300   2.2607   0.9336 -0.1961088E-01 1.317716 
1 1 1   34   24   16 o   3.0827   0.6735   0.1077   0.0457   0.1042   0.0653   0.1110   0.0639   3.0396   0.9612   3.1258   0.9438 -0.8613873E-01 1.347084 
1 1 1   34   24   17 o   2.4683   0.6463   0.0449   0.0460  -0.0057   0.0634   0.1011   0.0668   1.9313   0.8495   3.0054   0.9742 -1.074075 1.292588 
1 1 1   34   24   18 o   4.3852   0.5075   0.2040   0.0444   0.1939   0.0608   0.2157   0.0651   4.2710   0.7113   4.4994   0.7239 -0.2284231 1.014927 
1 1 1   34   25    0 f   1.8662   0.7670   0.0500   0.0653   0.0500   0.0653   0.0500   0.0653   1.8662   1.0847   1.8662   1.0847 0.000000 0.000000 
1 1 1   34   25    1 o   2.2493   0.6442   0.0274   0.0464   0.0586   0.0657  -0.0037   0.0656   2.5214   0.9528   1.9773   0.8672 0.5441819 1.288319 
1 1 1   34   25    2 o   2.3865   0.6665   0.0398   0.0484   0.0704   0.0684   0.0091   0.0685   2.6640   0.9788   2.1090   0.9049 0.5549653 1.332982 
1 1 1   34   25    3 o   3.0664   0.7199   0.1039   0.0512   0.1193   0.0777   0.0922   0.0681   3.2301   1.0510   2.9028   0.9841 0.3272862 1.439843 
1 1 1   34   25    4 o   1.9369   0.6212  -0.0306   0.0525  -0.0554   0.0750  -0.0066   0.0737   1.8067   0.8436   2.0671   0.9121 -0.2603542 1.242435 
1 1 1   34   25    5 o   2.0702   0.6386  -0.0078   0.0512  -0.0433   0.0718   0.0288   0.0730   1.8231   0.8413   2.3173   0.9610 -0.4941497 1.277242 
1 1 1   34   25    6 o   3.8676   0.6697   0.1760   0.0514   0.1979   0.0672   0.1449   0.0799   4.2151   0.8270   3.5201   1.0535 0.6950135 1.339339 
1 1 1   34   25    7 o   3.4501   0.6608   0.1352   0.0476   0.1012   0.0657   0.1728   0.0690   3.0039   0.9651   3.8963   0.9029 -0.8924010 1.321625 
1 1 1   34   25    8 o   2.1365   0.6384   0.0159   0.0469   0.0130   0.0654   0.0190   0.0674   2.0993   0.8919   2.1737   0.9136 -0.7431006E-01 1.276799 
1 1 1   34   25    9 o   2.2641   0.6505   0.0318   0.0462   0.0208   0.0640   0.0437   0.0667   2.1466   0.8955   2.3815   0.9436 -0.2349639 1.300906 
1 1 1   34   25   10 o   3.5759   0.6147   0.1447   0.0437   0.1257   0.0609   0.1647   0.0627   3.3231   0.8961   3.8287   0.8418 -0.5056157 1.229488 
1 1 1   34   25   11 o   3.0541   0.7326   0.1032   0.0526   0.1024   0.0674   0.1045   0.0842   3.0212   0.9789   3.0870   1.0903 -0.6573391E-01 1.465238 
1 1 1   35    1    0 o  105.641   0.8241  111.751   2.4617  111.751   2.4617  111.751   2.4617  105.641   1.1654  105.641   1.1654 0.000000 0.000000 
1 1 1   35    1    1 o   56.086   0.9827   31.495   1.1014   30.134   1.5234   32.985   1.5944   54.818   1.3895   57.353   1.3900 -2.534966 1.965360 
1 1 1   35    1    2 o   59.648   0.9246   35.805   1.0931   34.559   1.6444   36.791   1.4632   58.704   1.4006   60.592   1.2074 -1.888260 1.849207 
1 1 1   35    1    3 o   48.934   0.8803   24.000   0.8615   23.931   1.2235   24.068   1.2132   48.864   1.2519   49.004   1.2379 -0.1403465 1.760580 
1 1 1   35    1    4 o   62.491   0.7875   39.111   0.9841   38.443   1.3772   39.808   1.4066   61.945   1.1116   63.036   1.1157 -1.090309 1.574974 
1 1 1   35    1    5 o   72.244   0.8057   52.312   1.1632   52.781   1.6166   51.809   1.6751   72.583   1.1136   71.905   1.1648 0.6781464 1.611488 
1 1 1   35    1    6 o   33.800   1.0878   11.467   0.7353   11.425   1.0456   11.507   1.0343   33.738   1.5496   33.862   1.5272 -0.1233101 2.175680 
1 1 1   35    1    7 o   46.743   0.8468   21.896   0.7905   20.376   1.1074   23.475   1.1287   45.086   1.2281   48.399   1.1661 -3.313110 1.693528 
1 1 1   35    1    8 o   44.535   0.8804   19.885   0.7838   19.122   1.1046   20.660   1.1125   43.672   1.2646   45.399   1.2253 -1.726570 1.760826 
1 1 1   35    1    9 o   85.249   0.7078   72.789   1.2067   73.117   1.7186   72.469   1.6946   85.438   1.0058   85.059   0.9962 0.3782043 1.415588 
1 1 1   35    1   10 o   72.908   0.7095   53.246   1.0344   51.892   1.4582   54.617   1.4677   71.974   1.0130   73.842   0.9938 -1.867767 1.419091 
1 1 1   35    1   11 o   15.795   2.0220   2.5637   0.6211   2.1096   0.8511   3.0810   0.9085   14.138   3.0949   17.452   2.6028 -3.313532 4.043942 
1 1 1   35    1   12 o   52.225   0.7548   27.330   0.7884   27.510   1.1134   27.149   1.1165   52.398   1.0624   52.052   1.0724 0.3461571 1.509590 
1 1 1   35    1   13 o   43.717   0.8105   19.158   0.7085   18.724   0.9997   19.595   1.0043   43.219   1.1566   44.215   1.1357 -0.9957657 1.620961 
1 1 1   35    1   14 o   38.148   0.8609   14.591   0.6568   14.279   0.9222   14.912   0.9356   37.733   1.2220   38.563   1.2131 -0.8290596 1.721854 
1 1 1   35    1   15 o   41.812   0.8038   17.530   0.6721   17.728   0.9468   17.330   0.9542   42.051   1.1258   41.574   1.1476 0.4768562 1.607649 
1 1 1   35    1   16 o   55.870   0.7037   31.232   0.7847   30.539   1.0711   32.034   1.1530   55.206   0.9701   56.535   1.0197 -1.329315 1.407413 
1 1 1   35    1   17 o   31.131   0.9581   9.7239   0.5962   9.2730   0.8305   10.204   0.8564   30.385   1.3665   31.876   1.3434 -1.490587 1.916266 
1 1 1   35    1   18 o   55.593   0.6418   30.970   0.7134   30.955   1.0214   30.985   0.9968   55.578   0.9188   55.608   0.8963 -0.2919769E-01 1.283603 
1 1 1   35    1   19 o   40.626   0.7499   16.554   0.6093   16.469   0.8580   16.641   0.8654   40.521   1.0587   40.731   1.0624 -0.2098198 1.499836 
1 1 1   35    1   20 o   30.733   0.8618   9.4892   0.5294   9.2103   0.7517   9.7638   0.7458   30.282   1.2411   31.183   1.1959 -0.9015121 1.723521 
1 1 1   35    1   21 o   45.349   0.6510   20.624   0.5902   20.325   0.8418   20.912   0.8279   45.025   0.9348   45.674   0.9063 -0.6490936 1.301989 
1 1 1   35    1   22 o   18.742   1.2484   3.5356   0.4670   3.8628   0.6807   3.2446   0.6419   19.561   1.7400   17.923   1.7907 1.638287 2.496846 
1 1 1   35    1   23 o   20.727   1.1007   4.3156   0.4554   4.5982   0.6696   4.0723   0.6213   21.355   1.5677   20.099   1.5456 1.255938 2.201453 
1 1 1   35    1   24 o   49.975   0.5883   25.048   0.5878   24.303   0.8321   25.790   0.8305   49.231   0.8451   50.720   0.8187 -1.488708 1.176646 
1 1 1   35    1   25 o   11.197   1.8480   1.3397   0.4063   1.3527   0.5899   1.3279   0.5604   11.241   2.6615   11.153   2.5645 0.8861160E-01 3.695991 
1 1 1   35    1   26 o   30.517   0.7209   9.3598   0.4390   9.3542   0.6429   9.3646   0.6008   30.504   1.0539   30.531   0.9840 -0.2728081E-01 1.441818 
1 1 1   35    1   27 o   14.662   1.2951   2.1820   0.3790   2.3902   0.5489   1.9924   0.5238   15.334   1.7899   13.989   1.8723 1.344556 2.590178 
1 1 1   35    1   28 o   6.4724   1.8183   0.2294   0.3586   0.0441   0.5227   0.3942   0.4930   5.9582   2.5261   6.9865   2.6162 -1.028314 3.636671 
1 1 1   35    1   29 o   24.660   0.7397   6.1199   0.3646   6.2298   0.5264   6.0185   0.5055   24.870   1.0583   24.449   1.0337 0.4212475 1.479378 
1 1 1   35    1   30 o   36.785   0.5595   13.586   0.4113   12.898   0.5754   14.306   0.5882   35.830   0.8030   37.740   0.7792 -1.910175 1.118915 
1 1 1   35    1   31 o   6.5866   1.7272   0.3593   0.3071   0.2290   0.4441   0.4787   0.4250   6.1151   2.4312   7.0580   2.4541 -0.9429235 3.454441 
1 1 1   35    1   32 o   9.9414   1.5228   1.0663   0.2938   1.0187   0.4247   1.1100   0.4070   9.7041   2.2331   10.179   2.0711 -0.4746256 3.045667 
1 1 1   35    1   33 o   10.995   1.3301   1.2736   0.2841   1.2083   0.4193   1.3291   0.3863   10.619   2.0473   11.372   1.6986 -0.7522459 2.660190 
1 1 1   35    1   34 o   28.123   0.5518   7.9652   0.3094   7.9340   0.4553   7.9919   0.4218   28.065   0.8111   28.182   0.7483 -0.1175652 1.103558 
1 1 1   35    1   35 o   10.537   1.3687   1.2744   0.2669   0.8345   0.4190   1.5747   0.3461   8.6792   2.3544   12.394   1.3964 -3.715142 2.737319 
1 1 1   35    1   36 o   17.931   0.8780   3.2755   0.3142   3.1400   0.4280   3.4339   0.4628   17.537   1.2203   18.326   1.2627 -0.7889137 1.755993 
1 1 1   35    1   37 o   17.414   0.7984   3.0924   0.2780   3.0482   0.3888   3.1388   0.3977   17.288   1.1245   17.540   1.1338 -0.2522373 1.596839 
1 1 1   35    1   38 o   8.6983   1.6162   0.8564   0.2855   0.9320   0.4066   0.7829   0.4011   9.0822   2.2476   8.3145   2.3232 0.7677526 3.232476 
1 1 1   35    1   39 o   17.223   0.6993   3.0246   0.2408   3.0894   0.3403   2.9596   0.3409   17.412   0.9772   17.034   1.0006 0.3776112 1.398611 
1 1 1   35    1   40 o   3.9361   1.2379  -0.0741   0.1985   0.0165   0.2613  -0.1978   0.3054   4.1112   1.7658   3.7611   1.7354 0.3500850 2.475822 
1 1 1   35    1   41 o   6.2787   1.3901   0.4434   0.1953   0.4948   0.2689   0.3861   0.2841   6.6012   1.9215   5.9561   2.0095 0.6450357 2.780286 
1 1 1   35    1   42 o   20.026   0.4870   4.0715   0.1928   4.0666   0.2540   4.0781   0.2960   20.035   0.6338   20.017   0.7395 0.1839638E-01 0.9739242 
1 1 1   35    1   43 o   4.3818   1.2276   0.1228   0.1685  -0.0230   0.2437   0.2564   0.2334   3.7564   1.6580   5.0073   1.8107 -1.250863 2.455102 
1 1 1   35    1   44 o   11.023   0.7243   1.2735   0.1537   1.2812   0.1934   1.2604   0.2530   11.136   0.8686   10.910   1.1594 0.2263165 1.448679 
1 1 1   35    1   45 o   4.2986   1.1326   0.1711   0.1332   0.0978   0.1828   0.2542   0.1946   3.7967   1.5398   4.8004   1.6615 -1.003699 2.265290 
1 1 1   35    1   46 o   5.8266   1.0862   0.3953   0.1270   0.3749   0.1658   0.4242   0.1975   5.6833   1.4531   5.9698   1.6148 -0.2864704 2.172383 
1 1 1   35    1   47 o   9.2061   0.6181   0.8917   0.1132   0.9176   0.1537   0.8609   0.1673   9.3792   0.8192   9.0330   0.9258 0.3461676 1.236197 
1 1 1   35    1   48 o   3.5466   0.9722   0.0666   0.1078  -0.0605   0.1443   0.2272   0.1623   2.6630   1.2144   4.4302   1.5186 -1.767235 1.944453 
1 1 1   35    1   49 o   7.1285   0.6539   0.5423   0.0928   0.4811   0.1248   0.6179   0.1387   6.6778   0.9344   7.5791   0.9152 -0.9012489 1.307900 
1 1 1   35    1   50 o   2.7003   0.8525  -0.0096   0.0939   0.0054   0.1328  -0.0246   0.1327   2.7716   1.2236   2.6291   1.1872 0.1424587 1.704919 
1 1 1   35    1   51 o   9.1807   0.4111   0.8666   0.0749   0.7888   0.0985   0.9730   0.1152   8.7096   0.5656   9.6519   0.5967 -0.9423409 0.8221900 
1 1 1   35    1   52 o   2.9570   0.8219   0.0551   0.0789  -0.0436   0.1118   0.1528   0.1113   2.3182   1.0616   3.5957   1.2551 -1.277469 1.643888 
1 1 1   35    1   53 o   2.7525   0.8104   0.0388   0.0748  -0.0039   0.1001   0.0926   0.1124   2.3917   1.0583   3.1132   1.2277 -0.7215106 1.620866 
1 1 1   35    1   54 o   2.5038   0.7464   0.0229   0.0653  -0.0170   0.0913   0.0649   0.0935   2.2203   0.9945   2.7873   1.1132 -0.5669317 1.492727 
1 1 1   35    1   55 o   2.9097   0.7619   0.0865   0.0589   0.0889   0.0824   0.0840   0.0840   2.9285   1.0745   2.8909   1.0806 0.3755975E-01 1.523857 
1 1 1   35    1   56 o   4.7375   0.5330   0.2438   0.0492   0.2559   0.0677   0.2302   0.0715   4.9156   0.6889   4.5595   0.8134 0.3561068 1.065979 
1 1 1   35    1   57 o   4.4235   0.5199   0.2091   0.0448   0.1867   0.0601   0.2373   0.0673   4.1228   0.7572   4.7243   0.7128 -0.6014781 1.039862 
1 1 1   35    1   58 o   2.3422   0.6592   0.0408   0.0456   0.0404   0.0591   0.0415   0.0719   2.2720   0.8919   2.4124   0.9710 -0.1403346 1.318442 
1 1 1   35    1   59 o   2.0634   0.6289   0.0060   0.0472   0.0021   0.0666   0.0099   0.0668   2.0331   0.8827   2.0937   0.8960 -0.6056619E-01 1.257807 
1 1 1   35    1   60 o   2.3786   0.6192   0.0459   0.0414   0.0062   0.0579   0.0871   0.0591   1.9432   0.8330   2.8141   0.9163 -0.8708971 1.238319 
1 1 1   35    2    0 o   36.278   1.1459   13.268   1.1707   13.268   1.1707   13.268   1.1707   36.278   1.6205   36.278   1.6205 0.000000 0.000000 
1 1 1   35    2    1 o   48.701   0.8509   23.774   0.8288   23.656   1.1670   23.895   1.1774   48.578   1.2011   48.823   1.2057 -0.2447777 1.701898 
1 1 1   35    2    2 o   44.518   1.0752   19.822   0.9150   20.145   1.5457   19.648   1.1354   44.771   1.7262   44.265   1.2824 0.5053673 2.150476 
1 1 1   35    2    3 o   81.359   0.7539   66.196   1.2234   67.945   1.8066   64.713   1.6627   82.345   1.0970   80.372   1.0344 1.973312 1.507762 
1 1 1   35    2    4 o   54.481   0.8024   29.742   0.8741   29.438   1.2235   30.059   1.2494   54.198   1.1287   54.765   1.1407 -0.5678291 1.604727 
1 1 1   35    2    5 o   65.137   0.7421   42.477   0.9664   41.404   1.3436   43.627   1.3910   64.285   1.0451   65.988   1.0540 -1.702766 1.484242 
1 1 1   35    2    6 o   55.103   0.8424   30.444   0.9154   30.472   1.1989   30.406   1.4176   55.145   1.0870   55.062   1.2873 0.8240891E-01 1.684827 
1 1 1   35    2    7 o   17.152   1.8070   2.9742   0.6182   2.9987   0.9102   2.9532   0.8422   17.211   2.6443   17.093   2.4634 0.1173649 3.613958 
1 1 1   35    2    8 f   60.365   0.6880   36.453   0.8300   37.884   1.2007   35.144   1.1488   61.497   0.9762   59.232   0.9697 2.265217 1.375985 
1 1 1   35    2    9 o   43.636   0.7896   19.089   0.6889   18.588   0.9747   19.588   0.9738   43.063   1.1317   44.209   1.1013 -1.145798 1.579164 
1 1 1   35    2   10 o   62.349   0.6948   38.954   0.8658   38.733   1.2455   39.160   1.2043   62.176   1.0016   62.523   0.9631 -0.3467789 1.389506 
1 1 1   35    2   11 o   37.504   0.8769   14.112   0.6573   14.017   0.9462   14.201   0.9137   37.379   1.2656   37.629   1.2141 -0.2497826 1.753793 
1 1 1   35    2   12 o   25.863   1.2112   6.6852   0.6242   7.2653   0.9331   6.2156   0.8397   26.869   1.7365   24.857   1.6891 2.012573 2.422461 
1 1 1   35    2   13 o   46.560   0.7488   21.732   0.6968   21.742   1.0046   21.723   0.9673   46.568   1.0787   46.552   1.0389 0.1586533E-01 1.497603 
1 1 1   35    2   14 o   46.761   0.7456   21.887   0.6967   23.017   1.0089   20.857   0.9633   47.913   1.0528   45.609   1.0561 2.304085 1.491201 
1 1 1   35    2   15 o   30.943   0.9821   9.6188   0.6076   9.8986   0.8665   9.3480   0.8523   31.387   1.3804   30.500   1.3973 0.8872490 1.964157 
1 1 1   35    2   16 o   34.599   0.8570   12.010   0.5928   11.757   0.8242   12.282   0.8532   34.222   1.2042   34.976   1.2196 -0.7544136 1.713928 
1 1 1   35    2   17 o   17.312   1.5196   3.0382   0.5257   2.9224   0.7477   3.1515   0.7393   16.980   2.2018   17.644   2.0951 -0.6642704 3.039258 
1 1 1   35    2   18 o   8.9884   2.1858   0.7335   0.4915   0.3959   0.7027   1.0569   0.6877   7.8626   3.0784   10.114   3.1039 -2.251692 4.371586 
1 1 1   35    2   19 o   46.432   0.6723   21.616   0.6243   21.426   0.8750   21.814   0.8909   46.225   0.9465   46.640   0.9550 -0.4155960 1.344588 
1 1 1   35    2   20 o   37.230   0.7301   13.908   0.5436   13.830   0.7694   13.986   0.7683   37.126   1.0361   37.335   1.0290 -0.2090645 1.460263 
1 1 1   35    2   21 o   63.760   0.5898   40.738   0.7518   40.260   1.0477   41.245   1.0796   63.376   0.8266   64.144   0.8415 -0.7679329 1.179550 
1 1 1   35    2   22 o   21.801   1.0471   4.7808   0.4553   4.3092   0.6282   5.3029   0.6609   20.666   1.5199   22.936   1.4408 -2.269659 2.094275 
1 1 1   35    2   23 o   25.826   0.8553   6.7164   0.4409   6.6459   0.6426   6.7790   0.6059   25.692   1.2506   25.959   1.1671 -0.2674294 1.710612 
1 1 1   35    2   24 o   36.249   0.6389   13.205   0.4627   12.681   0.6600   13.711   0.6490   35.537   0.9285   36.960   0.8780 -1.423256 1.277885 
1 1 1   35    2   25 o   22.753   0.8721   5.2002   0.3962   5.5862   0.5795   4.8615   0.5429   23.544   1.2307   21.963   1.2360 1.580961 1.744205 
1 1 1   35    2   26 o   15.079   1.2258   2.3094   0.3694   2.4482   0.5313   2.1795   0.5138   15.521   1.7117   14.638   1.7551 0.8823814 2.451627 
1 1 1   35    2   27 o   19.563   0.9376   3.8875   0.3639   3.7052   0.5430   4.0361   0.4902   19.129   1.4193   19.997   1.2256 -0.8674774 1.875286 
1 1 1   35    2   28 o   5.9758   1.7217   0.1348   0.3283   0.3129   0.4836  -0.0174   0.4470   6.6108   2.5608   5.3408   2.3022 1.269954 3.443485 
1 1 1   35    2   29 o   41.446   0.5028   17.252   0.4166   16.695   0.5910   17.802   0.5873   40.778   0.7247   42.114   0.6972 -1.336056 1.005617 
1 1 1   35    2   30 o   8.2136   1.6904   0.7141   0.3029   0.4947   0.4259   0.9387   0.4308   7.1247   2.4585   9.3025   2.3208 -2.177752 3.380899 
1 1 1   35    2   31 o   17.480   0.8313   3.0782   0.2898   3.4041   0.4265   2.7988   0.3950   18.337   1.1631   16.622   1.1882 1.714525 1.662690 
1 1 1   35    2   32 o   7.8755   1.7228   0.6565   0.3006   0.5497   0.4141   0.7753   0.4369   7.3125   2.4261   8.4386   2.4466 -1.126163 3.445569 
1 1 1   35    2   33 o   19.027   0.7860   3.6697   0.2979   3.6291   0.4026   3.7190   0.4429   18.922   1.0638   19.132   1.1574 -0.2095242 1.572045 
1 1 1   35    2   34 o   20.080   0.7819   4.1058   0.3134   4.3142   0.4383   3.8877   0.4484   20.615   1.0630   19.545   1.1469 1.069542 1.563810 
1 1 1   35    2   35 o   18.064   0.8065   3.3236   0.2913   3.3728   0.4192   3.2777   0.4049   18.189   1.1524   17.938   1.1287 0.2512703 1.613051 
1 1 1   35    2   36 o   18.967   0.7272   3.6501   0.2753   3.9901   0.4000   3.3441   0.3795   19.810   1.0096   18.124   1.0469 1.685682 1.454399 
1 1 1   35    2   37 o   11.144   1.0312   1.2955   0.2289   1.3853   0.3185   1.1995   0.3293   11.568   1.3765   10.720   1.5359 0.8481865 2.062468 
1 1 1   35    2   38 o   18.295   0.6072   3.3817   0.2204   3.2740   0.2920   3.5245   0.3362   17.972   0.8123   18.618   0.9028 -0.6453304 1.214432 
1 1 1   35    2   39 o   5.4051   1.4411   0.2575   0.2166   0.3477   0.2997   0.1589   0.3133   5.8234   2.0571   4.9867   2.0186 0.8367448 2.882114 
1 1 1   35    2   40 o   4.7663   1.3262   0.1477   0.1960   0.3028   0.2693  -0.0271   0.2859   5.4466   1.9475   4.0860   1.8007 1.360654 2.652395 
1 1 1   35    2   41 o   8.5777   1.0400   0.7927   0.1743   0.7299   0.2352   0.8692   0.2596   8.1386   1.5013   9.0167   1.4395 -0.8780737 2.079983 
1 1 1   35    2   42 o   13.609   0.6183   1.9174   0.1663   1.9898   0.2217   1.8242   0.2515   13.938   0.7952   13.279   0.9470 0.6582489 1.236644 
1 1 1   35    2   43 o   8.5097   0.9005   0.7785   0.1528   0.8116   0.2116   0.7424   0.2209   8.7263   1.2122   8.2930   1.3319 0.4332790 1.800943 
1 1 1   35    2   44 f   11.580   0.6459   1.3890   0.1460   1.3562   0.1862   1.4411   0.2351   11.454   0.8129   11.706   1.0040 -0.2527285 1.291783 
1 1 1   35    2   45 o   3.3566   1.0368   0.0033   0.1327  -0.0376   0.1869   0.0448   0.1884   3.1760   1.4227   3.5371   1.5086 -0.3610055 2.073633 
1 1 1   35    2   46 o   6.4831   0.9642   0.4833   0.1212   0.4311   0.1690   0.5386   0.1739   6.0823   1.4148   6.8838   1.3103 -0.8015089 1.928336 
1 1 1   35    2   47 o   2.9485   0.9296  -0.0204   0.1113   0.0043   0.1532  -0.0479   0.1618   3.0236   1.3256   2.8734   1.3036 0.1502004 1.859208 
1 1 1   35    2   48 o   3.7664   0.9841   0.1497   0.0986   0.1160   0.1339   0.1898   0.1459   3.4782   1.3474   4.0546   1.4349 -0.5763752 1.968292 
1 1 1   35    2   49 o   6.3308   0.6942   0.4422   0.0877   0.4274   0.1193   0.4597   0.1293   6.2308   0.9573   6.4308   1.0057 -0.2000732 1.388473 
1 1 1   35    2   50 o   3.2737   0.8584   0.0894   0.0823  -0.0099   0.1119   0.2066   0.1215   2.4773   1.1054   4.0701   1.3135 -1.592805 1.716761 
1 1 1   35    2   51 o   5.5157   0.6828   0.3396   0.0735   0.3014   0.0986   0.3874   0.1102   5.1193   0.9985   5.9121   0.9317 -0.7928710 1.365662 
1 1 1   35    2   52 o   3.0233   0.8305   0.0878   0.0725   0.1059   0.0971   0.0651   0.1090   3.1496   1.1647   2.8970   1.1842 0.2525802 1.660981 
1 1 1   35    2   53 o   3.1868   0.7666   0.1145   0.0599   0.1414   0.0805   0.0812   0.0897   3.4781   1.0607   2.8954   1.1072 0.5826559 1.533258 
1 1 1   35    2   54 o   3.1052   0.7371   0.1040   0.0563   0.0599   0.0788   0.1498   0.0804   2.6350   1.0309   3.5755   1.0537 -0.9405537 1.474162 
1 1 1   35    2   55 o   2.2948   0.6807   0.0198   0.0536   0.0478   0.0758  -0.0081   0.0759   2.5044   1.0016   2.0852   0.9221 0.4191463 1.361470 
1 1 1   35    2   56 o   2.1862   0.6406   0.0081   0.0494  -0.0466   0.0697   0.0631   0.0699   1.7739   0.8225   2.5985   0.9823 -0.8245512 1.281156 
1 1 1   35    2   57 o   4.8787   0.4368   0.2335   0.0412   0.1836   0.0513   0.3252   0.0694   4.1880   0.6120   5.5694   0.6234 -1.381390 0.8736147 
1 1 1   35    2   58 o   1.9795   0.6075  -0.0017   0.0443  -0.0163   0.0580   0.0188   0.0685   1.7740   0.7937   2.1851   0.9200 -0.4110920 1.215064 
1 1 1   35    2   59 o   2.3219   0.6349   0.0420   0.0430   0.0653   0.0603   0.0179   0.0614   2.5546   0.9204   2.0891   0.8749 0.4655135 1.269897 
1 1 1   35    3    0 o   50.021   0.7329   25.080   1.0359   25.080   1.0359   25.080   1.0359   50.021   1.0365   50.021   1.0365 0.000000 0.000000 
1 1 1   35    3    1 o   19.002   1.5561   3.6437   0.5911   3.8132   0.8427   3.4795   0.8292   19.439   2.1674   18.564   2.2335 0.8752708 3.112256 
1 1 1   35    3    2 o   47.529   0.9187   22.636   0.8715   23.081   1.2800   22.252   1.1899   47.960   1.3344   47.099   1.2632 0.8602867 1.837494 
1 1 1   35    3    3 o   28.886   1.2146   8.4091   0.7001   8.0695   1.0115   8.7215   0.9701   28.318   1.7859   29.454   1.6468 -1.135523 2.429288 
1 1 1   35    3    4 f   42.612   0.8721   18.231   0.7424   18.739   1.0356   17.694   1.0648   43.227   1.1979   41.997   1.2677 1.229473 1.744148 
1 1 1   35    3    5 o   27.996   1.1946   7.9179   0.6654   8.3255   0.9112   7.4523   0.9739   28.781   1.5830   27.210   1.7895 1.570377 2.389204 
1 1 1   35    3    6 o   39.409   1.0027   15.785   0.7625   16.363   0.9692   14.846   1.2350   40.391   1.1998   38.428   1.6070 1.963612 2.005468 
1 1 1   35    3    7 o   55.914   0.7441   31.299   0.8315   32.328   1.2049   30.363   1.1490   56.789   1.0609   55.038   1.0438 1.751373 1.488276 
1 1 1   35    3    8 o   44.473   0.8111   19.836   0.7214   19.658   1.0192   20.015   1.0213   44.272   1.1511   44.674   1.1431 -0.4011879 1.622216 
1 1 1   35    3    9 o   58.834   0.6836   34.707   0.8036   34.259   1.1584   35.122   1.1157   58.465   0.9907   59.203   0.9422 -0.7384872 1.367218 
1 1 1   35    3   10 o   46.134   0.7085   21.335   0.6537   21.073   0.9219   21.600   0.9270   45.849   1.0054   46.420   0.9985 -0.5706863 1.416921 
1 1 1   35    3   11 o   16.034   1.7605   2.6827   0.5430   2.2907   0.7921   3.0301   0.7457   14.762   2.7849   17.306   2.1544 -2.544688 3.520990 
1 1 1   35    3   12 o   40.106   0.9005   16.110   0.7143   15.867   0.9394   16.444   1.0999   39.760   1.1814   40.452   1.3595 -0.6921158 1.801051 
1 1 1   35    3   13 o   19.905   1.2940   3.9985   0.5150   4.0042   0.7361   3.9930   0.7209   19.917   1.8480   19.893   1.8119 0.2423859E-01 2.588024 
1 1 1   35    3   14 o   28.260   0.9328   8.0227   0.5271   7.8701   0.7355   8.1839   0.7557   27.985   1.3141   28.536   1.3242 -0.5512810 1.865534 
1 1 1   35    3   15 o   19.682   1.2961   3.9167   0.5095   3.7988   0.7326   4.0272   0.7091   19.389   1.8891   19.975   1.7749 -0.5866070 2.592119 
1 1 1   35    3   16 o   21.792   1.1718   4.7688   0.5095   5.0746   0.7532   4.5110   0.6918   22.431   1.6790   21.153   1.6351 1.277700 2.343618 
1 1 1   35    3   17 o   54.123   0.6246   29.373   0.6759   28.842   0.9608   29.893   0.9510   53.636   0.8957   54.609   0.8707 -0.9721909 1.249164 
1 1 1   35    3   18 o   18.423   1.3033   3.4627   0.4734   2.7995   0.6688   4.1291   0.6703   16.619   2.0121   20.227   1.6570 -3.608149 2.606609 
1 1 1   35    3   19 o   21.716   1.0900   4.7535   0.4727   4.8226   0.6894   4.6921   0.6495   21.861   1.5768   21.571   1.5054 0.2892494 2.179997 
1 1 1   35    3   20 o   36.703   0.7089   13.523   0.5188   13.570   0.7647   13.483   0.7062   36.756   1.0402   36.650   0.9635 0.1060066 1.417870 
1 1 1   35    3   21 o   37.649   0.6788   14.220   0.5102   14.455   0.7468   14.014   0.6988   37.937   0.9842   37.362   0.9352 0.5755920 1.357663 
1 1 1   35    3   22 o   27.071   0.8032   7.3640   0.4345   6.9932   0.6027   7.7652   0.6271   26.361   1.1432   27.780   1.1286 -1.419167 1.606422 
1 1 1   35    3   23 o   14.379   1.3506   2.1067   0.3881   1.9992   0.5456   2.2169   0.5522   14.002   1.9483   14.756   1.8710 -0.7536707 2.701219 
1 1 1   35    3   24 o   29.810   0.6968   8.9329   0.4154   9.0796   0.5931   8.7917   0.5820   30.050   0.9868   29.571   0.9841 0.4796848 1.393606 
1 1 1   35    3   25 o   13.260   1.3478   1.7981   0.3574   1.8324   0.5069   1.7643   0.5040   13.388   1.8932   13.133   1.9187 0.2551365 2.695528 
1 1 1   35    3   26 o   13.213   1.2920   1.7848   0.3407   1.9505   0.4894   1.6290   0.4745   13.817   1.7710   12.609   1.8817 1.207461 2.584059 
1 1 1   35    3   27 o   10.295   1.7256   1.1890   0.3634   1.4973   0.4733   0.7460   0.5672   12.062   1.9618   8.5282   2.8394 3.533689 3.451192 
1 1 1   35    3   28 o   9.2520   1.7966   0.9100   0.3447   0.7171   0.4612   1.1542   0.5189   8.2258   2.5452   10.278   2.5365 -2.052386 3.593295 
1 1 1   35    3   29 o   7.3571   1.8049   0.5306   0.3267   0.6227   0.4378   0.4151   0.4906   7.7322   2.4930   6.9819   2.6106 0.7503572 3.609755 
1 1 1   35    3   30 o   9.2961   1.6290   0.9202   0.3136   0.5471   0.4256   1.3633   0.4638   7.3327   2.4594   11.259   2.1369 -3.926711 3.258079 
1 1 1   35    3   31 o   21.088   0.7738   4.5064   0.3221   4.5013   0.4230   4.5135   0.4970   21.096   1.0025   21.079   1.1789 0.1686478E-01 1.547525 
1 1 1   35    3   32 o   6.0966   1.6763   0.2588   0.3034   0.4321   0.4141   0.0580   0.4458   6.7234   2.4139   5.4699   2.3265 1.253539 3.352510 
1 1 1   35    3   33 o   9.1474   1.5536   0.9264   0.2819   0.8037   0.3959   1.0525   0.4014   8.5068   2.2802   9.7880   2.1108 -1.281198 3.107198 
1 1 1   35    3   34 o   17.817   0.8686   3.2712   0.3025   3.1328   0.4755   3.3653   0.3921   17.452   1.3622   18.182   1.0782 -0.7306557 1.737263 
1 1 1   35    3   35 o   15.664   0.7580   2.5043   0.2361   2.5169   0.3182   2.4888   0.3523   15.725   1.0116   15.603   1.1290 0.1216736 1.515924 
1 1 1   35    3   36 o   18.077   0.6568   3.3215   0.2371   3.3102   0.3257   3.3343   0.3457   18.052   0.9021   18.101   0.9549 -0.4885101E-01 1.313629 
1 1 1   35    3   37 f   21.522   0.5649   4.6771   0.2351   4.6210   0.2961   4.7729   0.3868   21.385   0.6924   21.660   0.8929 -0.2745152 1.129869 
1 1 1   35    3   38 f   9.5824   1.0146   0.9621   0.1938   0.9000   0.2616   1.0377   0.2886   9.2485   1.4143   9.9163   1.4552 -0.6677608 2.029237 
1 1 1   35    3   39 o   10.993   0.8539   1.2844   0.1838   1.4224   0.2461   1.1103   0.2764   11.730   1.0489   10.255   1.3477 1.474534 1.707814 
1 1 1   35    3   40 o   5.3618   1.3865   0.2944   0.1951   0.2495   0.2904   0.3313   0.2634   5.1857   1.9900   5.5380   1.9312 -0.3522458 2.773026 
1 1 1   35    3   41 o   13.444   0.7202   1.8976   0.1905   1.7821   0.2911   1.9842   0.2520   13.028   1.1171   13.859   0.9091 -0.8304100 1.440302 
1 1 1   35    3   42 o   24.606   0.3911   6.1465   0.1906   6.1865   0.2534   6.0942   0.2894   24.723   0.5124   24.490   0.5909 0.2333870 0.7821601 
1 1 1   35    3   43 o   5.1627   1.1923   0.2977   0.1489   0.1680   0.2093   0.4306   0.2118   4.3097   1.6817   6.0158   1.6908 -1.706112 2.384673 
1 1 1   35    3   44 o   12.773   0.6476   1.7163   0.1625   1.7359   0.2120   1.6885   0.2530   12.921   0.8206   12.625   1.0020 0.2958260 1.295106 
1 1 1   35    3   45 o   3.3960   0.9890  -0.0011   0.1246   0.1918   0.1724  -0.2124   0.1804   4.2439   1.5540   2.5481   1.2236 1.695808 1.977905 
1 1 1   35    3   46 f   4.9383   1.0325   0.2875   0.1108   0.2195   0.1508   0.3674   0.1633   4.3503   1.4638   5.5263   1.4565 -1.176031 2.064957 
1 1 1   35    3   47 o   4.0254   1.0056   0.1883   0.1014   0.2089   0.1318   0.1584   0.1587   4.1928   1.3686   3.8580   1.4738 0.3348057 2.011245 
1 1 1   35    3   48 o   4.9206   0.8599   0.2868   0.0860   0.1995   0.1163   0.3922   0.1278   4.0548   1.2828   5.7864   1.1455 -1.731561 1.719764 
1 1 1   35    3   49 o   6.0144   0.6703   0.4005   0.0780   0.3283   0.1046   0.4907   0.1169   5.3349   1.0171   6.6938   0.8733 -1.358893 1.340514 
1 1 1   35    3   50 o   2.5055   0.7749   0.0092   0.0735   0.0095   0.0999   0.0088   0.1084   2.4662   1.0760   2.5448   1.1155 -0.7862830E-01 1.549859 
1 1 1   35    3   51 o   2.6090   0.7724   0.0380   0.0678   0.0497   0.0917   0.0239   0.1008   2.6571   1.0863   2.5609   1.0984 0.9614444E-01 1.544782 
1 1 1   35    3   52 o   4.3753   0.6900   0.2232   0.0588   0.2455   0.0793   0.1960   0.0875   4.6768   0.8796   4.0738   1.0632 0.6030345 1.379916 
1 1 1   35    3   53 o   3.2741   0.7465   0.1229   0.0554   0.1201   0.0751   0.1263   0.0820   3.2372   1.0311   3.3110   1.0799 -0.7376361E-01 1.493044 
1 1 1   35    3   54 o   2.6710   0.7151   0.0638   0.0536   0.0358   0.0745   0.0938   0.0771   2.3899   0.9784   2.9521   1.0431 -0.5622737 1.430151 
1 1 1   35    3   55 o   2.0516   0.6368  -0.0055   0.0506  -0.0230   0.0713   0.0122   0.0717   1.9305   0.8712   2.1727   0.9289 -0.2421596 1.273527 
1 1 1   35    3   56 o   2.2258   0.6530   0.0158   0.0484  -0.0145   0.0636   0.0574   0.0746   1.8727   0.8347   2.5788   1.0044 -0.7060899 1.305965 
1 1 1   35    3   57 o   1.7538   0.5687  -0.0362   0.0458  -0.0174   0.0606  -0.0612   0.0698   1.8063   0.8095   1.7013   0.7989 0.1050233 1.137327 
1 1 1   35    3   58 o   2.6922   0.6603   0.0759   0.0436   0.0866   0.0631   0.0661   0.0602   2.8201   0.9468   2.5643   0.9206 0.2557902 1.320606 
1 1 1   35    3   59 o   2.7032   0.6474   0.0776   0.0417   0.0686   0.0568   0.0882   0.0614   2.5724   0.8967   2.8340   0.9341 -0.2616739 1.294850 
1 1 1   35    4    0 o   13.866   2.1965   2.2054   0.7509   2.2054   0.7509   2.2054   0.7509   13.866   3.1063   13.866   3.1063 0.000000 0.000000 
1 1 1   35    4    1 o   45.469   0.7280   20.720   0.6617   21.703   0.9454   19.776   0.9263   46.527   1.0160   44.411   1.0429 2.115925 1.455962 
1 1 1   35    4    2 o   33.894   0.9252   11.543   0.6268   11.824   0.8787   11.253   0.8943   34.316   1.2802   33.471   1.3360 0.8452759 1.850381 
1 1 1   35    4    3 o   35.070   0.9476   12.274   0.6524   12.765   1.0349   11.951   0.8404   35.634   1.4521   34.506   1.2178 1.128300 1.895143 
1 1 1   35    4    4 o   47.092   0.7451   22.241   0.7006   22.209   1.0201   22.269   0.9638   47.056   1.0840   47.128   1.0225 -0.7136154E-01 1.490130 
1 1 1   35    4    5 o   52.282   0.7349   27.407   0.7676   27.331   1.0608   27.491   1.1122   52.209   1.0159   52.355   1.0622 -0.1459503 1.469805 
1 1 1   35    4    6 o   41.966   0.8665   17.820   0.7161   18.569   0.9460   16.814   1.0960   43.023   1.0994   40.909   1.3395 2.114269 1.732904 
1 1 1   35    4    7 o   20.695   1.5021   4.3201   0.6154   4.2340   0.8107   4.4373   0.9452   20.469   1.9802   20.921   2.2591 -0.4524994 3.004137 
1 1 1   35    4    8 o   33.719   0.9122   11.422   0.6152   11.249   0.8680   11.596   0.8719   33.462   1.2970   33.976   1.2831 -0.5136490 1.824469 
1 1 1   35    4    9 o   31.338   0.9416   9.8709   0.5901   9.6722   0.8338   10.070   0.8352   31.021   1.3439   31.656   1.3192 -0.6346626 1.883195 
1 1 1   35    4   10 o   27.898   1.0598   7.8651   0.5883   7.4615   0.8633   8.2150   0.8038   27.217   1.5859   28.580   1.4063 -1.363186 2.119628 
1 1 1   35    4   11 o   29.050   0.9670   8.4780   0.5615   8.6953   0.8114   8.2784   0.7777   29.405   1.3797   28.694   1.3552 0.7108116 1.933912 
1 1 1   35    4   12 o   13.037   1.8752   1.7962   0.4726   1.9291   0.6729   1.6668   0.6639   13.541   2.5774   12.534   2.7246 1.007122 3.750486 
1 1 1   35    4   13 o   44.792   0.6591   20.118   0.5905   19.969   0.8358   20.267   0.8343   44.625   0.9365   44.959   0.9278 -0.3336754 1.318245 
1 1 1   35    4   14 o   22.105   1.0725   4.9316   0.4723   5.4676   0.6715   4.4065   0.6646   23.305   1.4406   20.906   1.5894 2.398483 2.145098 
1 1 1   35    4   15 o   28.218   0.8515   8.0093   0.4801   7.6908   0.6834   8.3199   0.6748   27.660   1.2353   28.776   1.1724 -1.116375 1.703094 
1 1 1   35    4   16 o   19.390   1.1370   3.8034   0.4397   3.4843   0.6226   4.1210   0.6210   18.569   1.6764   20.211   1.5364 -1.642147 2.273901 
1 1 1   35    4   17 o   26.367   0.8534   6.9955   0.4498   6.7083   0.6350   7.2847   0.6371   25.821   1.2296   26.913   1.1837 -1.092546 1.706726 
1 1 1   35    4   18 o   26.925   0.8191   7.2827   0.4407   7.6813   0.6360   6.9145   0.6113   27.634   1.1508   26.216   1.1658 1.417610 1.638175 
1 1 1   35    4   19 o   14.520   1.3923   2.1531   0.4030   1.9800   0.5745   2.3209   0.5656   13.931   2.0618   15.109   1.8717 -1.178056 2.784678 
1 1 1   35    4   20 o   6.3231   1.8431   0.1386   0.3782   0.2217   0.5418   0.0596   0.5283   6.6011   2.6619   6.0451   2.5501 0.5560946 3.686234 
1 1 1   35    4   21 f   13.571   1.6127   1.8907   0.4233   1.5347   0.5644   2.3484   0.6400   11.997   2.4370   15.144   2.1129 -3.147094 3.225392 
1 1 1   35    4   22 o   29.735   0.7511   8.8773   0.4459   8.5504   0.6087   9.2557   0.6550   29.149   1.0442   30.321   1.0801 -1.171839 1.502291 
1 1 1   35    4   23 o   29.782   0.7190   8.9264   0.4274   8.8961   0.5863   8.9607   0.6245   29.734   0.9858   29.830   1.0468 -0.9610939E-01 1.437937 
1 1 1   35    4   24 o   25.318   0.8007   6.4597   0.4042   6.3664   0.5493   6.5699   0.5970   25.126   1.0931   25.509   1.1703 -0.3827267 1.601387 
1 1 1   35    4   25 o   12.582   1.4351   1.6302   0.3604   1.5898   0.4922   1.6768   0.5292   12.424   1.9810   12.741   2.0769 -0.3169813 2.870174 
1 1 1   35    4   26 o   9.9457   1.7026   1.0535   0.3415   0.7247   0.4612   1.4522   0.5079   8.2609   2.5432   11.630   2.2643 -3.369535 3.405174 
1 1 1   35    4   27 o   25.121   0.7296   6.3759   0.3662   6.5101   0.5092   6.2324   0.5269   25.401   1.0024   24.841   1.0605 0.5607967 1.459276 
1 1 1   35    4   28 o   5.7982   1.6955   0.0727   0.3367   0.3429   0.4637  -0.2290   0.4899   6.5850   2.5180   5.0115   2.2712 1.573471 3.390991 
1 1 1   35    4   29 o   31.938   0.5983   10.229   0.3788   9.9073   0.5002   10.662   0.5801   31.366   0.7974   32.510   0.8922 -1.143950 1.196606 
1 1 1   35    4   30 o   20.137   0.8627   4.0821   0.3443   3.7920   0.4516   4.4845   0.5319   19.308   1.1696   20.966   1.2684 -1.658127 1.725338 
1 1 1   35    4   31 o   22.665   0.7431   5.2345   0.3353   5.4752   0.4598   4.9612   0.4900   23.243   0.9892   22.088   1.1093 1.155596 1.486261 
1 1 1   35    4   32 o   13.473   1.1123   1.8975   0.2970   2.0779   0.4083   1.6948   0.4328   14.198   1.4378   12.748   1.6976 1.450216 2.224615 
1 1 1   35    4   33 o   6.8649   1.6259   0.4915   0.2618   0.4292   0.3503   0.5703   0.3940   6.4743   2.2302   7.2555   2.3664 -0.7812276 3.251710 
1 1 1   35    4   34 f   8.0220   1.5341   0.7225   0.2515   0.7031   0.3425   0.7453   0.3704   7.9177   2.1201   8.1262   2.2178 -0.2085438 3.068136 
1 1 1   35    4   35 o   5.7755   1.5341   0.3012   0.2392   0.2968   0.3201   0.3069   0.3598   5.6810   2.1120   5.8700   2.2257 -0.1889262 3.068257 
1 1 1   35    4   36 o   21.750   0.6245   4.8507   0.2684   5.0633   0.3579   4.5774   0.4057   22.333   0.8012   21.166   0.9583 1.166849 1.249099 
1 1 1   35    4   37 o   5.6175   1.3908   0.3172   0.1991   0.4533   0.2820   0.1819   0.2812   6.3435   1.9957   4.8915   1.9378 1.451986 2.781671 
1 1 1   35    4   38 o   8.9146   1.0463   0.8616   0.1820   0.7947   0.2571   0.9287   0.2576   8.4739   1.5760   9.3553   1.3768 -0.8813925 2.092663 
1 1 1   35    4   39 o   4.6240   1.2908   0.1703   0.1774   0.2091   0.2450   0.1275   0.2572   4.7924   1.8310   4.4557   1.8199 0.3367600 2.581628 
1 1 1   35    4   40 o   3.7372   1.1573  -0.0008   0.1647  -0.0096   0.2297   0.0084   0.2362   3.6805   1.6183   3.7939   1.6547 -0.1133850 2.314509 
1 1 1   35    4   41 o   8.4306   1.0939   0.8001   0.1773   0.8124   0.2764   0.7915   0.2312   8.3336   1.7173   8.5276   1.3554 -0.1939611 2.187713 
1 1 1   35    4   42 o   4.0810   1.1873   0.1125   0.1561   0.1387   0.2277   0.0893   0.2145   4.2327   1.7179   3.9294   1.6394 0.3032460 2.374630 
1 1 1   35    4   43 o   5.4000   1.1539   0.3261   0.1414   0.1867   0.1870   0.5118   0.2159   4.2850   1.6100   6.5150   1.6534 -2.230025 2.307767 
1 1 1   35    4   44 o   11.959   0.5774   1.4829   0.1367   1.4170   0.1792   1.5745   0.2113   11.673   0.7677   12.244   0.8627 -0.5702209 1.154861 
1 1 1   35    4   45 o   6.2134   0.9108   0.4487   0.1095   0.4016   0.1546   0.4962   0.1552   5.8361   1.3500   6.5907   1.2230 -0.7545495 1.821664 
1 1 1   35    4   46 o   5.7428   0.8137   0.3797   0.0914   0.4118   0.1247   0.3426   0.1342   6.1206   1.0188   5.3649   1.2691 0.7556272 1.627404 
1 1 1   35    4   47 o   2.8790   0.8664   0.0415   0.0876   0.0599   0.1177   0.0187   0.1311   2.9452   1.2206   2.8128   1.2298 0.1324074 1.732734 
1 1 1   35    4   48 o   6.8026   0.5796   0.5003   0.0783   0.4258   0.1080   0.5827   0.1136   6.2401   0.8656   7.3652   0.7710 -1.125136 1.159198 
1 1 1   35    4   49 o   3.2136   0.8176   0.0986   0.0712   0.0297   0.0961   0.1827   0.1061   2.5539   1.0829   3.8733   1.2252 -1.319415 1.635159 
1 1 1   35    4   50 o   4.0983   0.7838   0.1983   0.0655   0.1785   0.0874   0.2238   0.0989   3.8786   1.0844   4.3180   1.1319 -0.4393795 1.567538 
1 1 1   35    4   51 o   3.5967   0.7899   0.1531   0.0631   0.1685   0.0879   0.1367   0.0905   3.7678   1.0994   3.4256   1.1344 0.3421547 1.579744 
1 1 1   35    4   52 o   2.3720   0.6927   0.0090   0.0575  -0.0556   0.0786   0.0834   0.0843   1.8573   0.8658   2.8867   1.0816 -1.029445 1.385426 
1 1 1   35    4   53 o   5.6430   0.4171   0.3323   0.0467   0.3327   0.0622   0.3318   0.0706   5.6629   0.5492   5.6232   0.6280 0.3971624E-01 0.8342779 
1 1 1   35    4   54 o   2.4499   0.6914   0.0443   0.0513   0.0586   0.0737   0.0309   0.0714   2.5825   1.0001   2.3174   0.9549 0.2651508 1.382747 
1 1 1   35    4   55 o   2.7609   0.6705   0.0785   0.0459   0.0500   0.0634   0.1098   0.0665   2.4115   0.9285   3.1103   0.9674 -0.6988127 1.340903 
1 1 1   35    4   56 o   2.4855   0.6694   0.0436   0.0494   0.0969   0.0713  -0.0056   0.0685   2.9670   1.0070   2.0039   0.8823 0.9631245 1.338796 
1 1 1   35    4   57 o   1.9335   0.6079  -0.0126   0.0473  -0.0174   0.0669  -0.0079   0.0668   1.9019   0.8516   1.9651   0.8677 -0.6318092E-01 1.215756 
1 1 1   35    4   58 o   2.7506   0.6411   0.0815   0.0420   0.1050   0.0580   0.0556   0.0609   3.0499   0.8941   2.4513   0.9190 0.5986638 1.282197 
1 1 1   35    5    0 o   29.349   0.9167   8.6850   0.7578   8.6850   0.7578   8.6850   0.7578   29.349   1.2964   29.349   1.2964 0.000000 0.000000 
1 1 1   35    5    1 o   50.338   0.6492   25.399   0.6535   24.856   0.9189   25.954   0.9296   49.793   0.9227   50.883   0.9134 -1.089916 1.298358 
1 1 1   35    5    2 o   10.162   2.2016   1.0637   0.4913   1.2007   0.6996   0.9305   0.6901   10.686   3.0953   9.6378   3.1318 1.048430 4.403300 
1 1 1   35    5    3 o   22.078   1.1606   4.9037   0.5119   5.2240   0.7419   4.6126   0.7073   22.766   1.6293   21.390   1.6533 1.376301 2.321190 
1 1 1   35    5    4 o   60.895   0.6594   37.171   0.7957   37.233   1.2104   37.123   1.0560   60.929   0.9933   60.860   0.8676 0.6864548E-01 1.318826 
1 1 1   35    5    5 o   40.861   0.7198   16.751   0.5882   17.082   0.8309   16.419   0.8327   41.267   1.0067   40.455   1.0291 0.8117409 1.439648 
1 1 1   35    5    6 o   15.864   1.6863   2.6380   0.5120   2.9341   0.6904   2.2763   0.7630   17.023   2.0280   14.705   2.6949 2.317273 3.372683 
1 1 1   35    5    7 o   57.104   0.6840   32.658   0.7745   32.362   1.0283   33.047   1.1774   56.815   0.9049   57.393   1.0258 -0.5775032 1.367901 
1 1 1   35    5    8 o   17.154   1.5422   2.9820   0.5263   2.9413   0.7067   3.0326   0.7886   17.035   2.0743   17.273   2.2827 -0.2379913 3.084347 
1 1 1   35    5    9 o   22.442   1.1886   5.0952   0.5316   5.2666   0.7298   4.9014   0.7759   22.855   1.5966   22.029   1.7611 0.8261356 2.377109 
1 1 1   35    5   10 o   20.138   1.2448   4.0872   0.5007   3.8977   0.6866   4.3024   0.7317   19.642   1.7478   20.633   1.7730 -0.9913940 2.489670 
1 1 1   35    5   11 o   26.780   0.9606   7.2117   0.5142   7.4987   0.7399   6.9435   0.7153   27.295   1.3553   26.265   1.3617 1.030745 1.921187 
1 1 1   35    5   12 o   25.442   0.9636   6.5185   0.4899   6.5123   0.7073   6.5242   0.6792   25.427   1.3909   25.458   1.3339 -0.3051376E-01 1.927150 
1 1 1   35    5   13 o   16.508   1.5732   2.7649   0.5099   2.7051   0.6579   2.8547   0.8068   16.314   2.0163   16.701   2.4153 -0.3865299 3.146316 
1 1 1   35    5   14 o   22.175   1.0540   4.9690   0.4654   5.0141   0.6315   4.9155   0.6887   22.296   1.4162   22.055   1.5613 0.2406807 2.107905 
1 1 1   35    5   15 o   22.461   1.0035   5.0938   0.4487   5.1132   0.6068   5.0705   0.6665   22.518   1.3474   22.404   1.4875 0.1144485 2.007028 
1 1 1   35    5   16 f   46.488   0.6018   21.703   0.5583   21.945   0.7677   21.431   0.8135   46.769   0.8207   46.207   0.8803 0.5620346 1.203535 
1 1 1   35    5   17 o   17.455   1.1994   3.0702   0.4167   2.8876   0.5572   3.3019   0.6277   16.877   1.6508   18.033   1.7405 -1.156368 2.398833 
1 1 1   35    5   18 o   23.702   0.8905   5.7007   0.4188   6.0197   0.5684   5.3218   0.6195   24.447   1.1625   22.958   1.3492 1.489386 1.780977 
1 1 1   35    5   19 o   28.808   0.7352   8.3210   0.4212   8.0911   0.5628   8.6136   0.6349   28.365   0.9921   29.251   1.0853 -0.8854828 1.470388 
1 1 1   35    5   20 o   23.738   0.8275   5.6544   0.3915   5.3593   0.5275   6.0162   0.5841   23.057   1.1440   24.420   1.1959 -1.363091 1.654939 
1 1 1   35    5   21 o   15.161   1.2052   2.3203   0.3634   2.0322   0.4885   2.6775   0.5439   14.113   1.7307   16.209   1.6777 -2.096141 2.410397 
1 1 1   35    5   22 o   44.160   0.5313   19.575   0.4679   19.494   0.6379   19.669   0.6885   44.068   0.7238   44.252   0.7780 -0.1843224 1.062569 
1 1 1   35    5   23 o   14.550   1.1996   2.2037   0.3425   2.5090   0.4659   1.8448   0.5052   15.705   1.4834   13.396   1.8857 2.308150 2.399251 
1 1 1   35    5   24 o   9.5264   1.6607   1.0029   0.3175   1.1864   0.4283   0.7789   0.4732   10.527   2.1087   8.5255   2.5662 2.001664 3.321487 
1 1 1   35    5   25 o   17.041   0.9701   2.9263   0.3276   2.7651   0.4304   3.1484   0.5052   16.502   1.3040   17.580   1.4367 -1.078163 1.940234 
1 1 1   35    5   26 o   26.226   0.6841   6.9363   0.3587   7.2327   0.5151   6.6574   0.4997   26.771   0.9620   25.682   0.9729 1.089437 1.368251 
1 1 1   35    5   27 o   5.5775   1.6568   0.0672   0.3188  -0.1034   0.4613   0.2232   0.4412   5.1312   2.2709   6.0238   2.4132 -0.8925815 3.313690 
1 1 1   35    5   28 o   10.450   1.4791   1.1853   0.2984   1.0908   0.4137   1.2877   0.4308   9.9905   2.1331   10.910   2.0496 -0.9194670 2.958241 
1 1 1   35    5   29 o   20.844   0.7813   4.4139   0.3255   4.5248   0.4690   4.3108   0.4522   21.094   1.1117   20.594   1.0980 0.5007572 1.562522 
1 1 1   35    5   30 o   27.686   0.6007   7.7359   0.3323   7.3086   0.4614   8.1969   0.4791   26.889   0.8579   28.483   0.8411 -1.593153 1.201417 
1 1 1   35    5   31 o   12.345   1.1170   1.5859   0.2757   1.6305   0.3907   1.5416   0.3891   12.524   1.5599   12.166   1.5992 0.3579111 2.233980 
1 1 1   35    5   32 o   13.323   1.0358   1.8355   0.2753   1.7266   0.3734   1.9651   0.4074   12.898   1.4476   13.748   1.4819 -0.8499699 2.071598 
1 1 1   35    5   33 o   22.022   0.6337   4.9378   0.2779   4.7996   0.4092   5.0560   0.3785   21.718   0.9422   22.327   0.8476 -0.6092815 1.267365 
1 1 1   35    5   34 o   11.817   0.9672   1.4505   0.2273   1.6682   0.3306   1.2552   0.3132   12.678   1.3038   10.957   1.4291 1.721033 1.934442 
1 1 1   35    5   35 o   5.3363   1.4188   0.2512   0.2105   0.1405   0.2991   0.3599   0.2964   4.8173   1.9642   5.8552   2.0479 -1.037925 2.837618 
1 1 1   35    5   36 o   11.618   0.9056   1.4184   0.2087   1.1967   0.2903   1.6557   0.3002   10.640   1.3639   12.596   1.1917 -1.956018 1.811181 
1 1 1   35    5   37 o   10.398   0.9208   1.1487   0.1895   1.1841   0.2533   1.1036   0.2856   10.627   1.1917   10.168   1.4042 0.4583502 1.841697 
1 1 1   35    5   38 o   9.1664   1.0088   0.9032   0.1840   0.8705   0.2466   0.9443   0.2764   9.0064   1.3693   9.3263   1.4817 -0.3199873 2.017509 
1 1 1   35    5   39 o   7.8218   1.1339   0.7047   0.1707   0.7450   0.2306   0.6560   0.2539   8.1522   1.4681   7.4915   1.7284 0.6606851 2.267729 
1 1 1   35    5   40 o   10.256   0.7497   1.1238   0.1515   1.3054   0.2111   0.9313   0.2174   11.176   0.9447   9.3353   1.1643 1.840647 1.499353 
1 1 1   35    5   41 o   4.1933   1.1658   0.1570   0.1430   0.1528   0.2031   0.1612   0.2014   4.1746   1.6490   4.2121   1.6483 -0.3749561E-01 2.331502 
1 1 1   35    5   42 o   5.7582   1.1734   0.4018   0.1425   0.4283   0.2045   0.3768   0.1988   5.9375   1.6589   5.5790   1.6600 0.3585315 2.346832 
1 1 1   35    5   43 o   5.0705   1.1040   0.3013   0.1296   0.4334   0.1865   0.1778   0.1803   5.9864   1.5471   4.1546   1.5755 1.831846 2.208098 
1 1 1   35    5   44 o   7.9177   0.7975   0.7007   0.1237   0.7422   0.1633   0.6449   0.1894   8.2857   0.9854   7.5496   1.2543 0.7361259 1.595081 
1 1 1   35    5   45 o   5.4314   0.9513   0.3618   0.1028   0.3346   0.1520   0.3848   0.1397   5.1798   1.4240   5.6829   1.2620 -0.5030150 1.902700 
1 1 1   35    5   46 o   2.6505   0.8481  -0.0223   0.0961  -0.0198   0.1392  -0.0246   0.1329   2.6881   1.2148   2.6130   1.1838 0.7513952E-01 1.696194 
1 1 1   35    5   47 o   6.9166   0.5710   0.5172   0.0789   0.4821   0.1105   0.5536   0.1126   6.6633   0.8295   7.1700   0.7850 -0.5067472 1.142018 
1 1 1   35    5   48 o   3.6885   0.8476   0.1639   0.0721   0.1807   0.0962   0.1422   0.1091   3.8771   1.1550   3.4998   1.2407 0.3772886 1.695105 
1 1 1   35    5   49 o   3.1627   0.8097   0.1091   0.0660   0.1157   0.0890   0.1011   0.0982   3.2124   1.1225   3.1130   1.1672 0.9935713E-01 1.619373 
1 1 1   35    5   50 o   3.6528   0.7825   0.1590   0.0620   0.1685   0.0812   0.1456   0.0962   3.7882   1.0406   3.5175   1.1690 0.2706823 1.565050 
1 1 1   35    5   51 o   3.0733   0.7388   0.0989   0.0561   0.0569   0.0760   0.1490   0.0831   2.5860   1.0124   3.5607   1.0762 -0.9746840 1.477573 
1 1 1   35    5   52 o   2.0948   0.6499  -0.0089   0.0529  -0.0353   0.0719   0.0222   0.0781   1.8686   0.8539   2.3209   0.9799 -0.4522587 1.299733 
1 1 1   35    5   53 o   1.9241   0.6110  -0.0245   0.0495  -0.0515   0.0687   0.0047   0.0715   1.7336   0.8088   2.1146   0.9161 -0.3809527 1.222041 
1 1 1   35    5   54 o   2.9438   0.6751   0.0965   0.0454   0.0946   0.0641   0.0984   0.0642   2.9200   0.9547   2.9677   0.9547 -0.4765868E-01 1.350171 
1 1 1   35    5   55 o   2.3448   0.6381   0.0449   0.0428   0.0271   0.0603   0.0631   0.0608   2.1566   0.8810   2.5330   0.9233 -0.3763969 1.276166 
1 1 1   35    5   56 o   3.7503   0.5956   0.1583   0.0436   0.1644   0.0613   0.1520   0.0622   3.8329   0.8229   3.6678   0.8613 0.1651876 1.191176 
1 1 1   35    5   57 o   2.1089   0.6127   0.0086   0.0443  -0.0366   0.0607   0.0602   0.0647   1.6877   0.7767   2.5301   0.9479 -0.8424796 1.225460 
1 1 1   35    6    0 o   4.2314   2.0300  -0.2852   0.6979  -0.2852   0.6979  -0.2852   0.6979   4.2314   2.8708   4.2314   2.8708 0.000000 0.000000 
1 1 1   35    6    1 o   50.497   0.6569   25.573   0.6628   25.671   0.9582   25.483   0.9179   50.586   0.9471   50.407   0.9104 0.1789665 1.313746 
1 1 1   35    6    2 o   14.854   1.7823   2.3157   0.5109   1.9663   0.7362   2.6402   0.7096   13.597   2.8031   16.110   2.2022 -2.512839 3.564696 
1 1 1   35    6    3 o   21.456   1.2357   4.6775   0.5275   4.2624   0.7601   5.0632   0.7327   20.519   1.8523   22.394   1.6360 -1.874889 2.471326 
1 1 1   35    6    4 o   53.501   0.6416   28.684   0.6861   29.440   0.9909   27.989   0.9509   54.175   0.9145   52.826   0.9000 1.349258 1.283110 
1 1 1   35    6    5 o   40.557   0.7048   16.500   0.5706   16.348   0.7815   16.673   0.8349   40.362   0.9682   40.752   1.0244 -0.3899536 1.409521 
1 1 1   35    6    6 o   17.986   1.3999   3.2328   0.4945   3.0294   0.6334   3.5500   0.7911   17.293   1.8315   18.680   2.1176 -1.386637 2.799729 
1 1 1   35    6    7 o   27.594   0.9043   7.6122   0.4955   7.2543   0.6565   8.0862   0.7554   26.853   1.2223   28.335   1.3329 -1.482018 1.808520 
1 1 1   35    6    8 o   46.022   0.6951   21.198   0.6234   20.966   0.7944   21.569   1.0056   45.717   0.8688   46.328   1.0853 -0.6114159 1.390230 
1 1 1   35    6    9 o   27.873   1.0183   7.8407   0.5628   7.8324   0.8532   7.8471   0.7489   27.844   1.5320   27.903   1.3419 -0.5899429E-01 2.036646 
1 1 1   35    6   10 o   25.287   1.0335   6.4804   0.5203   6.1432   0.7601   6.7777   0.7138   24.653   1.5416   25.922   1.3769 -1.269888 2.066956 
1 1 1   35    6   11 o   33.858   0.8069   11.535   0.5455   11.524   0.7945   11.545   0.7503   33.837   1.1741   33.879   1.1073 -0.4262161E-01 1.613856 
1 1 1   35    6   12 o   17.017   1.4362   2.9556   0.4886   2.9032   0.6974   3.0060   0.6846   16.863   2.0679   17.172   1.9935 -0.3085213 2.872346 
1 1 1   35    6   13 o   37.847   0.7442   14.424   0.5625   13.851   0.8063   14.968   0.7850   37.106   1.0864   38.588   1.0172 -1.482147 1.488301 
1 1 1   35    6   14 o   12.947   1.8680   1.7968   0.4675   1.8598   0.6567   1.7321   0.6657   13.202   2.5792   12.692   2.7030 0.5098524 3.736067 
1 1 1   35    6   15 o   7.0372   1.9817   0.2135   0.4410   0.5757   0.6168  -0.1652   0.6308   8.0691   2.9410   6.0052   2.6569 2.063927 3.963440 
1 1 1   35    6   16 o   38.114   0.6324   14.594   0.4820   14.504   0.6776   14.686   0.6858   37.995   0.8918   38.232   0.8969 -0.2371521 1.264803 
1 1 1   35    6   17 o   37.182   0.6254   13.899   0.4648   14.552   0.6582   13.250   0.6563   38.057   0.8647   36.307   0.9039 1.749718 1.250895 
1 1 1   35    6   18 o   27.833   0.7421   7.8042   0.4130   7.7598   0.5788   7.8502   0.5896   27.754   1.0427   27.912   1.0562 -0.1585732 1.484165 
1 1 1   35    6   19 o   47.700   0.5352   22.831   0.5104   22.145   0.7108   23.561   0.7334   46.961   0.7568   48.438   0.7570 -1.477547 1.070413 
1 1 1   35    6   20 o   13.850   1.2979   1.9765   0.3576   2.1831   0.5020   1.7638   0.5094   14.609   1.7181   13.090   1.9458 1.518721 2.595800 
1 1 1   35    6   21 o   14.743   1.1610   2.2315   0.3404   2.4748   0.4783   1.9818   0.4846   15.581   1.5348   13.905   1.7424 1.676348 2.321941 
1 1 1   35    6   22 o   19.065   0.8848   3.6854   0.3373   3.7733   0.4760   3.5968   0.4779   19.297   1.2334   18.833   1.2689 0.4640980 1.769613 
1 1 1   35    6   23 o   25.716   0.7345   6.6793   0.3777   6.7631   0.5382   6.5979   0.5303   25.874   1.0401   25.557   1.0374 0.3173065 1.468997 
1 1 1   35    6   24 o   11.183   1.4823   1.3298   0.3235   1.1421   0.4518   1.5274   0.4635   10.234   2.2673   12.132   1.9101 -1.897975 2.964669 
1 1 1   35    6   25 o   9.9451   1.6026   1.0859   0.3120   1.0410   0.4426   1.1302   0.4398   9.7261   2.3073   10.164   2.2248 -0.4380846 3.205205 
1 1 1   35    6   26 o   5.3923   1.6119   0.0661   0.3001  -0.0034   0.4233   0.1363   0.4257   5.1640   2.2332   5.6206   2.3250 -0.4566374 3.223832 
1 1 1   35    6   27 f   5.1174   1.5164  -0.0514   0.2867  -0.4172   0.4040   0.3197   0.4070   4.0323   1.9013   6.2025   2.3627 -2.170216 3.032749 
1 1 1   35    6   28 o   22.949   0.6726   5.3332   0.3084   5.2559   0.4255   5.4187   0.4477   22.779   0.9340   23.119   0.9682 -0.3392143 1.345291 
1 1 1   35    6   29 o   10.814   1.2110   1.2240   0.2617   1.2888   0.3757   1.1629   0.3648   11.098   1.6928   10.531   1.7321 0.5669889 2.421947 
1 1 1   35    6   30 o   20.236   0.6477   4.1672   0.2612   4.5221   0.3678   3.8060   0.3711   21.122   0.8707   19.350   0.9590 1.772015 1.295314 
1 1 1   35    6   31 o   7.0036   1.5089   0.5234   0.2357   0.3590   0.3174   0.7257   0.3521   5.9896   2.1169   8.0175   2.1508 -2.027832 3.017816 
1 1 1   35    6   32 o   7.1394   1.5391   0.5547   0.2379   0.7005   0.3716   0.4533   0.3097   7.8252   2.2525   6.4536   2.0981 1.371616 3.078248 
1 1 1   35    6   33 o   9.5431   1.0769   0.9645   0.2054   0.9697   0.2851   0.9588   0.2961   9.5822   1.4874   9.5041   1.5577 0.7817364E-01 2.153760 
1 1 1   35    6   34 o   9.5935   1.0742   1.0047   0.1982   1.1573   0.2759   0.8419   0.2849   10.493   1.3147   8.6940   1.6991 1.798989 2.148328 
1 1 1   35    6   35 o   22.955   0.5057   5.3638   0.2314   5.4384   0.3164   5.2779   0.3394   23.143   0.6836   22.766   0.7453 0.3764935 1.011355 
1 1 1   35    6   36 o   15.480   0.5925   2.4566   0.1829   2.4304   0.2491   2.4872   0.2695   15.404   0.8085   15.556   0.8663 -0.1518688 1.184950 
1 1 1   35    6   37 f   9.6051   0.8435   0.9918   0.1583   1.2127   0.2226   0.7659   0.2251   10.771   1.0334   8.4392   1.3335 2.331796 1.687065 
1 1 1   35    6   38 o   13.568   0.5858   1.9015   0.1590   1.8866   0.2252   1.9163   0.2244   13.512   0.8334   13.623   0.8235 -0.1109390 1.171641 
1 1 1   35    6   39 o   7.7108   0.9511   0.6622   0.1425   0.5858   0.2023   0.7375   0.2007   7.1546   1.4643   8.2670   1.2141 -1.112428 1.902165 
1 1 1   35    6   40 o   9.5210   0.7040   0.9604   0.1340   0.9492   0.1915   0.9711   0.1876   9.4577   1.0124   9.5843   0.9785 -0.1265955 1.407937 
1 1 1   35    6   41 o   6.8075   0.9622   0.5325   0.1264   0.5284   0.1793   0.5366   0.1781   6.7735   1.3714   6.8415   1.3499 -0.6796408E-01 1.924307 
1 1 1   35    6   42 o   3.2735   0.9898   0.0393   0.1155   0.0098   0.1652   0.0676   0.1617   3.1447   1.3776   3.4022   1.4216 -0.2574244 1.979559 
1 1 1   35    6   43 o   7.8514   0.6685   0.6661   0.1048   0.6296   0.1481   0.7027   0.1484   7.6193   0.9722   8.0836   0.9179 -0.4642882 1.337026 
1 1 1   35    6   44 o   3.4207   0.9786   0.0919   0.1079   0.0111   0.1532   0.1714   0.1521   2.9692   1.3121   3.8722   1.4523 -0.9029860 1.957229 
1 1 1   35    6   45 o   5.2629   0.9481   0.3495   0.0996   0.3568   0.1511   0.3439   0.1324   5.2541   1.4088   5.2717   1.2693 -0.1753855E-01 1.896232 
1 1 1   35    6   46 o   2.6572   0.8550  -0.0322   0.1001  -0.0008   0.1450  -0.0607   0.1383   2.8072   1.2555   2.5072   1.1610 0.3000598 1.710020 
1 1 1   35    6   47 o   3.2691   0.8889   0.1109   0.0819   0.1009   0.1127   0.1220   0.1191   3.1756   1.2348   3.3627   1.2791 -0.1871572 1.777890 
1 1 1   35    6   48 f   6.0418   0.5476   0.3861   0.0652   0.3563   0.0844   0.4304   0.1029   5.7799   0.7297   6.3038   0.8165 -0.5238729 1.095100 
1 1 1   35    6   49 o   6.4263   0.4755   0.4247   0.0586   0.3970   0.0723   0.4778   0.1001   6.1701   0.5858   6.6824   0.7491 -0.5122914 0.9509593 
1 1 1   35    6   50 o   2.6513   0.7250   0.0409   0.0589  -0.0222   0.0787   0.1212   0.0888   2.0357   0.9172   3.2669   1.1230 -1.231203 1.449978 
1 1 1   35    6   51 o   2.4025   0.6964   0.0289   0.0545  -0.0033   0.0738   0.0673   0.0807   2.0908   0.9183   2.7143   1.0472 -0.6235073 1.392789 
1 1 1   35    6   52 o   5.2105   0.4435   0.2795   0.0455   0.2207   0.0604   0.3567   0.0692   4.5749   0.6604   5.8461   0.5922 -1.271286 0.8869920 
1 1 1   35    6   53 o   2.0603   0.6378  -0.0018   0.0500   0.0021   0.0701  -0.0059   0.0715   2.0784   0.9039   2.0423   0.9001 0.3606892E-01 1.275640 
1 1 1   35    6   54 f   1.9086   0.5919  -0.0064   0.0437   0.0107   0.0613  -0.0242   0.0624   2.0271   0.8625   1.7902   0.8109 0.2368286 1.183837 
1 1 1   35    6   55 o   2.2572   0.6108   0.0431   0.0386   0.0509   0.0540   0.0349   0.0552   2.3404   0.8682   2.1740   0.8593 0.1664364 1.221554 
1 1 1   35    6   56 o   2.6552   0.6591   0.0710   0.0455   0.0341   0.0671   0.1023   0.0618   2.2972   0.9324   3.0132   0.9318 -0.7160032 1.318236 
1 1 1   35    7    0 o   26.657   0.9202   7.1848   0.6903   7.1848   0.6903   7.1848   0.6903   26.657   1.3014   26.657   1.3014 0.000000 0.000000 
1 1 1   35    7    1 o   15.221   1.5502   2.4233   0.4506   2.9850   0.6416   1.8763   0.6332   17.135   1.8721   13.307   2.4715 3.827256 3.100495 
1 1 1   35    7    2 o   14.957   1.5896   2.3424   0.4583   1.9670   0.6548   2.7028   0.6416   13.624   2.4959   16.290   1.9693 -2.665308 3.179242 
1 1 1   35    7    3 o   23.409   1.0253   5.5544   0.4776   4.9264   0.6763   6.1793   0.6746   22.071   1.5321   24.747   1.3629 -2.676729 2.050542 
1 1 1   35    7    4 o   34.484   0.7429   11.953   0.5122   11.820   0.7154   12.092   0.7339   34.289   1.0431   34.679   1.0581 -0.3897209 1.485798 
1 1 1   35    7    5 o   27.910   0.9115   7.8644   0.5072   7.7022   0.7428   8.0062   0.6943   27.630   1.3443   28.190   1.2315 -0.5599556 1.823098 
1 1 1   35    7    6 o   32.897   0.7948   10.892   0.5208   10.907   0.7055   10.875   0.7720   32.930   1.0711   32.864   1.1745 0.6615829E-01 1.589563 
1 1 1   35    7    7 o   9.4858   2.0715   0.9445   0.4355   1.0683   0.6008   0.8074   0.6323   9.9951   2.8598   8.9766   2.9977 1.018434 4.143031 
1 1 1   35    7    8 o   9.9266   2.0406   1.0344   0.4450   0.6746   0.6251   1.4039   0.6335   8.4549   2.9727   11.398   2.7962 -2.943299 4.081161 
1 1 1   35    7    9 o   27.603   0.8277   7.7023   0.4553   8.1815   0.6320   7.1851   0.6566   28.510   1.1084   26.697   1.2296 1.812424 1.655462 
1 1 1   35    7   10 o   12.708   1.6616   1.7120   0.4063   1.6941   0.5604   1.7319   0.5899   12.648   2.3003   12.767   2.3984 -0.1187534 3.323225 
1 1 1   35    7   11 o   10.294   1.9247   1.1528   0.4050   1.3031   0.5520   0.9776   0.5960   11.002   2.5555   9.5874   2.8789 1.414080 3.849485 
1 1 1   35    7   12 o   12.955   1.6291   1.7739   0.4096   1.5398   0.5883   1.9942   0.5706   11.965   2.5359   13.946   2.0456 -1.980533 3.258114 
1 1 1   35    7   13 o   32.871   0.7063   10.880   0.4640   10.682   0.6649   11.068   0.6479   32.575   1.0205   33.167   0.9766 -0.5920029 1.412531 
1 1 1   35    7   14 o   6.0217   1.8258   0.0063   0.3943  -0.0622   0.5543   0.0765   0.5610   5.8217   2.5371   6.2216   2.6263 -0.3998728 3.651643 
1 1 1   35    7   15 o   6.8622   1.9522   0.2668   0.4108   0.2762   0.5838   0.2576   0.5780   6.9034   2.7717   6.8209   2.7498 0.8254766E-01 3.904383 
1 1 1   35    7   16 o   48.187   0.5721   23.332   0.5513   23.627   0.7834   23.043   0.7761   48.489   0.8079   47.885   0.8103 0.6039047 1.144249 
1 1 1   35    7   17 o   10.531   1.8363   1.2167   0.3874   1.0075   0.5520   1.4199   0.5440   9.6157   2.7380   11.446   2.4476 -1.829813 3.672511 
1 1 1   35    7   18 o   25.774   0.7879   6.7189   0.4053   6.1990   0.5715   7.2447   0.5748   24.761   1.1541   26.788   1.0729 -2.027151 1.575724 
1 1 1   35    7   19 o   17.021   0.9959   2.9454   0.3388   3.0991   0.4857   2.7999   0.4728   17.456   1.3913   16.585   1.4254 0.8710060 1.991841 
1 1 1   35    7   20 o   8.6967   1.7725   0.8217   0.3251   0.8194   0.4677   0.8239   0.4521   8.6896   2.5354   8.7039   2.4777 -0.1434326E-01 3.545039 
1 1 1   35    7   21 o   14.259   1.1937   2.0920   0.3404   2.1001   0.4785   2.0837   0.4842   14.290   1.6743   14.228   1.7018 0.6259251E-01 2.387337 
1 1 1   35    7   22 o   5.6436   1.6824   0.0748   0.3266  -0.0231   0.4668   0.1688   0.4573   5.3760   2.3353   5.9113   2.4226 -0.5353432 3.364889 
1 1 1   35    7   23 o   19.229   0.8573   3.7599   0.3286   4.1890   0.4738   3.3621   0.4562   20.298   1.1671   18.161   1.2560 2.137230 1.714602 
1 1 1   35    7   24 o   6.0821   1.6727   0.2558   0.2976   0.1031   0.4098   0.4262   0.4328   5.4180   2.2637   6.7463   2.4632 -1.328287 3.345382 
1 1 1   35    7   25 o   24.144   0.6524   5.9013   0.3147   5.9366   0.4355   5.8627   0.4552   24.227   0.8987   24.061   0.9459 0.1658039 1.304808 
1 1 1   35    7   26 o   8.5273   1.5874   0.8126   0.2746   0.8485   0.3759   0.7715   0.4020   8.7419   2.1599   8.3126   2.3269 0.4293556 3.174818 
1 1 1   35    7   27 o   5.8064   1.5638   0.2803   0.2539   0.3510   0.3467   0.1987   0.3727   6.0831   2.2062   5.5298   2.2169 0.5533733 3.127640 
1 1 1   35    7   28 o   11.413   1.0959   1.3555   0.2492   1.3148   0.3358   1.4054   0.3717   11.240   1.4938   11.586   1.6040 -0.3460321 2.191883 
1 1 1   35    7   29 o   20.599   0.5940   4.2973   0.2443   4.2198   0.3347   4.3858   0.3575   20.407   0.8200   20.791   0.8597 -0.3840332 1.188072 
1 1 1   35    7   30 o   12.204   0.8968   1.5413   0.2189   1.5203   0.3069   1.5630   0.3122   12.121   1.2661   12.288   1.2705 -0.1674795 1.793652 
1 1 1   35    7   31 o   6.5046   1.4512   0.4711   0.2161   0.3463   0.3143   0.5830   0.2975   5.8480   2.1024   7.1613   2.0010 -1.313340 2.902450 
1 1 1   35    7   32 o   14.171   0.6730   2.0591   0.1902   1.8556   0.2644   2.2770   0.2737   13.434   0.9843   14.908   0.9181 -1.473937 1.345975 
1 1 1   35    7   33 o   17.240   0.5651   3.0439   0.1939   3.1570   0.2646   2.9129   0.2848   17.607   0.7515   16.873   0.8441 0.7340107 1.130138 
1 1 1   35    7   34 o   14.976   0.6267   2.3189   0.1841   2.3779   0.2403   2.2350   0.2866   15.251   0.7879   14.700   0.9747 0.5504723 1.253327 
1 1 1   35    7   35 o   5.3200   1.2415   0.2941   0.1624   0.4707   0.2378   0.1396   0.2223   6.3438   1.7943   4.2961   1.7164 2.047707 2.483052 
1 1 1   35    7   36 o   3.3830   1.0670  -0.0486   0.1483   0.0188   0.2108  -0.1148   0.2088   3.6345   1.5739   3.1315   1.4410 0.5029860 2.133923 
1 1 1   35    7   37 o   10.751   0.6622   1.2098   0.1416   1.0607   0.1985   1.3644   0.2022   10.049   0.9875   11.453   0.8826 -1.403228 1.324428 
1 1 1   35    7   38 f   11.769   0.5763   1.4393   0.1354   1.4657   0.1874   1.4104   0.1959   11.897   0.7875   11.642   0.8415 0.2548599 1.152536 
1 1 1   35    7   39 o   9.5458   0.6386   0.9584   0.1217   0.8902   0.1711   1.0281   0.1732   9.1876   0.9311   9.9039   0.8744 -0.7162895 1.277293 
1 1 1   35    7   40 o   5.9026   0.9598   0.4065   0.1118   0.3285   0.1567   0.4872   0.1594   5.2620   1.4453   6.5433   1.2634 -1.281250 1.919645 
1 1 1   35    7   41 o   7.5197   0.7295   0.6069   0.1087   0.7340   0.1630   0.5053   0.1458   8.2438   0.9889   6.7956   1.0726 1.448195 1.458902 
1 1 1   35    7   42 o   4.6907   0.9696   0.2696   0.0973   0.2351   0.1392   0.3027   0.1361   4.3905   1.4048   4.9909   1.3367 -0.6003895 1.939144 
1 1 1   35    7   43 o   8.7651   0.5134   0.8135   0.0887   1.0028   0.1291   0.6446   0.1220   9.7719   0.6606   7.7582   0.7860 2.013733 1.026772 
1 1 1   35    7   44 o   3.7763   0.9075   0.1655   0.0858   0.0928   0.1193   0.2435   0.1236   3.1509   1.2577   4.4016   1.3086 -1.250692 1.815032 
1 1 1   35    7   45 o   3.1416   0.8739   0.0954   0.0805   0.1020   0.1127   0.0885   0.1152   3.1838   1.2355   3.0993   1.2363 0.8452916E-01 1.747784 
1 1 1   35    7   46 o   2.3603   0.7510  -0.0213   0.0747  -0.0333   0.1039  -0.0084   0.1075   2.2793   1.0369   2.4412   1.0866 -0.1619051 1.501947 
1 1 1   35    7   47 o   4.0049   0.8214   0.1942   0.0706   0.2279   0.0985   0.1588   0.1012   4.3624   1.1229   3.6475   1.1991 0.7148421 1.642807 
1 1 1   35    7   48 o   3.1972   0.8813   0.0973   0.0799   0.0734   0.1026   0.1341   0.1272   2.9146   1.1655   3.4797   1.3224 -0.5650105 1.762647 
1 1 1   35    7   49 o   6.3359   0.4446   0.4123   0.0556   0.3677   0.0719   0.4786   0.0877   5.9291   0.6066   6.7426   0.6501 -0.8135037 0.8891557 
1 1 1   35    7   50 o   3.2537   0.7360   0.1212   0.0539   0.1170   0.0737   0.1261   0.0791   3.2007   1.0222   3.3067   1.0592 -0.1059971 1.472014 
1 1 1   35    7   51 o   2.9833   0.7142   0.0984   0.0508   0.1049   0.0699   0.0912   0.0740   3.0549   0.9970   2.9116   1.0230 0.1433003 1.428428 
1 1 1   35    7   52 o   2.7748   0.6968   0.0791   0.0493   0.0573   0.0693   0.1014   0.0702   2.5349   0.9722   3.0148   0.9985 -0.4799566 1.393618 
1 1 1   35    7   53 o   1.9412   0.6080  -0.0135   0.0474   0.0080   0.0674  -0.0345   0.0667   2.0864   0.8965   1.7960   0.8215 0.2904364 1.215969 
1 1 1   35    7   54 o   3.7350   0.5063   0.1515   0.0361   0.1454   0.0478   0.1598   0.0553   3.6592   0.6784   3.8108   0.7517 -0.1516321 1.012557 
1 1 1   35    7   55 o   2.1439   0.7021  -0.0615   0.0730  -0.0100   0.0899  -0.1609   0.1249   2.2443   0.9967   2.0436   0.9892 0.2007043 1.404234 
1 1 1   35    8    0 o   5.4374   2.2429   0.3863   0.5616   0.3863   0.5616   0.3863   0.5616   5.4374   3.1719   5.4374   3.1719 0.000000 0.000000 
1 1 1   35    8    1 o   21.073   0.9859   4.4938   0.4153   4.3395   0.5891   4.6463   0.5854   20.708   1.4224   21.438   1.3654 -0.7294846 1.971731 
1 1 1   35    8    2 o   35.989   0.6602   13.021   0.4751   12.915   0.6774   13.124   0.6664   35.843   0.9450   36.135   0.9221 -0.2921486 1.320371 
1 1 1   35    8    3 o   15.441   1.3469   2.4555   0.4124   2.1688   0.5966   2.7179   0.5707   14.544   2.0508   16.337   1.7467 -1.792610 2.693839 
1 1 1   35    8    4 o   14.839   1.3594   2.2528   0.4030   2.3734   0.5704   2.1325   0.5695   15.244   1.8709   14.433   1.9728 0.8112144 2.718844 
1 1 1   35    8    5 o   33.068   0.6960   11.001   0.4600   11.007   0.6398   10.994   0.6620   33.081   0.9670   33.055   1.0013 0.2682114E-01 1.392040 
1 1 1   35    8    6 o   15.916   1.3709   2.5866   0.4358   2.4543   0.5970   2.7375   0.6375   15.484   1.9278   16.349   1.9497 -0.8646479 2.741860 
1 1 1   35    8    7 o   6.6493   1.8054   0.0524   0.3992   0.7512   0.5677  -0.6309   0.5614   8.5849   2.8404   4.7136   2.2292 3.871360 3.610750 
1 1 1   35    8    8 o   8.5977   1.9531   0.7674   0.3815   0.8239   0.5344   0.7087   0.5449   8.8342   2.7411   8.3612   2.7829 0.4729958 3.906189 
1 1 1   35    8    9 f   25.364   0.8800   6.5150   0.4368   6.5635   0.5639   6.4420   0.6908   25.511   1.1051   25.217   1.3698 0.2942600 1.760010 
1 1 1   35    8   10 o   16.843   1.1363   2.8866   0.3826   2.7603   0.5318   3.0220   0.5507   16.460   1.6154   17.226   1.5986 -0.7659340 2.272680 
1 1 1   35    8   11 o   12.975   1.4705   1.7545   0.3670   1.3751   0.5008   2.1946   0.5393   11.321   2.2917   14.629   1.8431 -3.308678 2.940937 
1 1 1   35    8   12 o   13.061   1.3799   1.7545   0.3603   1.6923   0.5002   1.8216   0.5194   12.821   1.9506   13.302   1.9524 -0.4802217 2.759804 
1 1 1   35    8   13 o   12.932   1.4088   1.7505   0.3538   1.5135   0.4952   1.9975   0.5056   11.914   2.1574   13.950   1.8122 -2.036313 2.817543 
1 1 1   35    8   14 o   18.508   0.9895   3.4933   0.3650   3.2455   0.5250   3.7251   0.5077   17.855   1.4702   19.160   1.3248 -1.305769 1.979051 
1 1 1   35    8   15 o   19.676   0.9301   3.9458   0.3638   3.4566   0.5152   4.4320   0.5136   18.436   1.3974   20.915   1.2279 -2.479700 1.860216 
1 1 1   35    8   16 o   23.881   0.8014   5.7860   0.3815   5.5189   0.5544   6.0261   0.5257   23.342   1.1875   24.419   1.0763 -1.076889 1.602726 
1 1 1   35    8   17 o   9.5576   1.7779   1.0132   0.3492   1.2113   0.4805   0.7914   0.5085   10.540   2.3411   8.5756   2.6764 1.963884 3.555841 
1 1 1   35    8   18 o   5.7152   1.7637  -0.0418   0.3797  -0.0604   0.5508  -0.0249   0.5241   5.7400   2.5149   5.6905   2.4733 0.4947615E-01 3.527337 
1 1 1   35    8   19 o   12.534   1.5306   1.6731   0.3753   1.8090   0.5413   1.5473   0.5207   13.138   2.0602   11.930   2.2643 1.207961 3.061238 
1 1 1   35    8   20 o   14.044   1.3161   2.0526   0.3686   2.2709   0.5330   1.8523   0.5104   14.776   1.8036   13.312   1.9171 1.464322 2.632156 
1 1 1   35    8   21 o   21.471   0.7624   4.6515   0.3260   4.3759   0.4374   4.9961   0.4890   20.767   1.0531   22.175   1.1027 -1.407602 1.524738 
1 1 1   35    8   22 o   17.031   0.9072   2.9676   0.3061   2.9703   0.4063   2.9640   0.4655   17.067   1.1903   16.995   1.3695 0.7138252E-01 1.814456 
1 1 1   35    8   23 o   12.009   1.2049   1.4960   0.2879   1.4279   0.3850   1.5823   0.4337   11.718   1.6428   12.300   1.7630 -0.5814581 2.409793 
1 1 1   35    8   24 o   12.203   1.1108   1.5392   0.2700   1.4565   0.3628   1.6419   0.4043   11.849   1.5311   12.557   1.6099 -0.7077551 2.221685 
1 1 1   35    8   25 o   10.873   1.1471   1.2357   0.2494   1.1971   0.3486   1.2762   0.3569   10.697   1.6295   11.049   1.6149 -0.3520212 2.294170 
1 1 1   35    8   26 o   13.454   0.8724   1.8642   0.2344   1.9263   0.3270   1.7986   0.3363   13.697   1.1937   13.211   1.2726 0.4851904 1.744821 
1 1 1   35    8   27 f   7.4586   1.4149   0.6221   0.2155   0.5945   0.3024   0.6507   0.3071   7.2928   2.0101   7.6244   1.9919 -0.3316483 2.829807 
1 1 1   35    8   28 o   24.937   0.4717   6.2788   0.2352   6.1763   0.3295   6.3855   0.3359   24.729   0.6661   25.144   0.6680 -0.4146328 0.9433429 
1 1 1   35    8   29 o   8.2402   1.2284   0.7545   0.1963   0.8630   0.2814   0.6517   0.2741   8.8672   1.6484   7.6132   1.8216 1.253933 2.456722 
1 1 1   35    8   30 o   6.2853   1.3041   0.4391   0.1902   0.1991   0.2753   0.6579   0.2629   4.9325   1.9279   7.6380   1.7568 -2.705438 2.608258 
1 1 1   35    8   31 o   21.136   0.4627   4.5300   0.1956   4.5458   0.2751   4.5137   0.2782   21.176   0.6495   21.097   0.6592 0.7927513E-01 0.9254421 
1 1 1   35    8   32 o   9.4727   0.8768   0.9472   0.1660   0.9603   0.2319   0.9335   0.2377   9.5498   1.2142   9.3956   1.2651 0.1542664 1.753518 
1 1 1   35    8   33 o   8.8285   0.9334   0.8493   0.1588   0.9780   0.2229   0.7165   0.2264   9.6317   1.1573   8.0253   1.4648 1.606450 1.866836 
1 1 1   35    8   34 f   4.9932   1.2025   0.2632   0.1489   0.1544   0.2059   0.3823   0.2156   4.2605   1.6668   5.7260   1.7338 -1.465575 2.405025 
1 1 1   35    8   35 o   4.2746   1.1588   0.1692   0.1391   0.1417   0.2007   0.1945   0.1929   4.1377   1.6378   4.4116   1.6396 -0.2738595 2.317527 
1 1 1   35    8   36 o   6.6967   0.9811   0.5065   0.1296   0.6345   0.1862   0.3862   0.1805   7.6551   1.2159   5.7383   1.5401 1.916792 1.962238 
1 1 1   35    8   37 o   8.0684   0.7719   0.6993   0.1244   0.6644   0.1766   0.7336   0.1753   7.8520   1.1244   8.2848   1.0579 -0.4327598 1.543820 
1 1 1   35    8   38 o   8.1098   0.7416   0.7071   0.1201   0.7239   0.1670   0.6891   0.1729   8.2276   1.0149   7.9921   1.0817 0.2354970 1.483285 
1 1 1   35    8   39 o   4.5140   1.0023   0.2308   0.1085   0.3518   0.1541   0.1120   0.1527   5.4311   1.4078   3.5970   1.4271 1.834081 2.004623 
1 1 1   35    8   40 o   4.1316   0.9909   0.1997   0.0989   0.1571   0.1422   0.2397   0.1378   3.8060   1.4090   4.4572   1.3935 -0.6511414 1.981733 
1 1 1   35    8   41 o   3.6847   0.9721   0.1436   0.0970   0.2029   0.1456   0.0964   0.1300   4.0893   1.4351   3.2800   1.3116 0.8093274 1.944201 
1 1 1   35    8   42 o   5.8148   0.7638   0.3947   0.0857   0.5075   0.1230   0.2883   0.1194   6.7850   0.9064   4.8445   1.2297 1.940432 1.527697 
1 1 1   35    8   43 f   6.7883   0.5822   0.4996   0.0789   0.5401   0.1129   0.4608   0.1103   7.0739   0.7979   6.5028   0.8482 0.5711107 1.164487 
1 1 1   35    8   44 o   3.8756   0.8435   0.1797   0.0725   0.1449   0.0994   0.2193   0.1059   3.5135   1.1887   4.2378   1.1971 -0.7243185 1.686962 
1 1 1   35    8   45 o   2.7822   0.7890   0.0627   0.0668   0.0533   0.0914   0.0736   0.0979   2.6797   1.0880   2.8847   1.1430 -0.2050178 1.578040 
1 1 1   35    8   46 o   2.5192   0.7544   0.0157   0.0687  -0.0422   0.0974   0.0730   0.0969   2.1643   0.9910   2.8741   1.1378 -0.7097521 1.508841 
1 1 1   35    8   47 o   2.6735   0.7554   0.0545   0.0624   0.0839   0.0852   0.0203   0.0918   2.8958   1.0868   2.4513   1.0496 0.4445767 1.510893 
1 1 1   35    8   48 o   3.1965   0.7852   0.1145   0.0615   0.1170   0.0889   0.1122   0.0852   3.2254   1.1220   3.1676   1.0988 0.5785632E-01 1.570435 
1 1 1   35    8   49 o   6.6273   0.4128   0.4574   0.0546   0.4494   0.0749   0.4665   0.0798   6.5714   0.5703   6.6832   0.5971 -0.1117496 0.8256654 
1 1 1   35    8   50 o   2.5251   0.6848   0.0567   0.0485   0.0548   0.0663   0.0588   0.0713   2.4855   0.9514   2.5647   0.9852 -0.7926393E-01 1.369661 
1 1 1   35    8   51 o   2.1363   0.6320   0.0149   0.0464   0.0426   0.0653  -0.0134   0.0660   2.3577   0.9338   1.9149   0.8518 0.4427704 1.263945 
1 1 1   35    8   52 o   2.1159   0.6118   0.0189   0.0425  -0.0105   0.0590   0.0507   0.0613   1.8312   0.8111   2.4005   0.9162 -0.5693033 1.223602 
1 1 1   35    8   53 o   1.8854   0.5658  -0.0006   0.0388  -0.0339   0.0540   0.0349   0.0557   1.5903   0.7321   2.1805   0.8630 -0.5902430 1.131655 
1 1 1   35    9    0 o   8.1706   2.2937   0.9473   0.5093   0.9473   0.5093   0.9473   0.5093   8.1706   3.2437   8.1706   3.2437 0.000000 0.000000 
1 1 1   35    9    1 o   7.6588   1.8835   0.5478   0.3630   0.3228   0.5119   0.7753   0.5147   6.7479   2.6304   8.5696   2.6965 -1.821750 3.767006 
1 1 1   35    9    2 o   28.756   0.6974   8.3320   0.4010   8.3722   0.5614   8.2902   0.5729   28.830   0.9737   28.683   0.9986 0.1468086 1.394717 
1 1 1   35    9    3 o   10.565   1.7291   1.2188   0.3748   0.7633   0.5430   1.6331   0.5179   8.5566   2.7781   12.574   2.0595 -4.017607 3.458235 
1 1 1   35    9    4 o   15.608   1.1723   2.4898   0.3657   2.5227   0.5093   2.4548   0.5253   15.722   1.6196   15.495   1.6952 0.2279062 2.344512 
1 1 1   35    9    5 o   9.8811   1.7729   1.0697   0.3600   1.3916   0.5042   0.7349   0.5143   11.377   2.2963   8.3857   2.7017 2.990912 3.545724 
1 1 1   35    9    6 o   27.509   0.7580   7.6381   0.4169   7.6556   0.5825   7.6198   0.5969   27.545   1.0574   27.474   1.0863 0.7122040E-01 1.515942 
1 1 1   35    9    7 o   17.457   1.0693   3.1067   0.3730   3.1795   0.5217   3.0306   0.5336   17.674   1.4761   17.240   1.5476 0.4338856 2.138625 
1 1 1   35    9    8 o   27.164   0.7180   7.4409   0.3898   7.3986   0.5414   7.4865   0.5618   27.087   0.9994   27.240   1.0312 -0.1531906 1.436017 
1 1 1   35    9    9 o   51.994   0.5145   27.163   0.5348   27.379   0.7468   26.935   0.7663   52.211   0.7151   51.777   0.7400 0.4337540 1.029080 
1 1 1   35    9   10 f   34.312   0.6189   11.765   0.4186   11.355   0.5437   12.362   0.6562   33.600   0.8090   35.024   0.9368 -1.423996 1.237762 
1 1 1   35    9   11 o   8.3005   1.8175   0.7362   0.3324   0.7537   0.4650   0.7179   0.4754   8.3791   2.5483   8.2219   2.5922 0.1572380 3.635051 
1 1 1   35    9   12 o   10.397   1.5855   1.1647   0.3287   1.5204   0.4679   0.8182   0.4618   12.117   1.9308   8.6764   2.5155 3.440903 3.171036 
1 1 1   35    9   13 o   21.743   0.7890   4.7841   0.3430   4.6632   0.4791   4.9111   0.4913   21.461   1.1163   22.025   1.1152 -0.5633621 1.577927 
1 1 1   35    9   14 o   13.671   1.1719   1.9234   0.3204   1.9075   0.4532   1.9394   0.4531   13.613   1.6646   13.730   1.6499 -0.1167555 2.343768 
1 1 1   35    9   15 o   8.7456   1.7045   0.8419   0.3076   0.8459   0.4282   0.8376   0.4422   8.7680   2.3807   8.7231   2.4401 0.4486942E-01 3.409045 
1 1 1   35    9   16 f   15.117   1.1057   2.3535   0.3341   2.4340   0.4725   2.2729   0.4726   15.383   1.5358   14.850   1.5911 0.5328226 2.211429 
1 1 1   35    9   17 o   9.6069   1.8154   1.0311   0.3545   0.9674   0.4793   1.1079   0.5267   9.2987   2.5163   9.9151   2.6173 -0.6163893 3.630716 
1 1 1   35    9   18 o   9.8387   1.7289   1.0803   0.3390   0.9883   0.4661   1.1835   0.4939   9.3918   2.4542   10.286   2.4357 -0.8938398 3.457713 
1 1 1   35    9   19 o   17.634   0.9561   3.1877   0.3363   3.1564   0.4584   3.2243   0.4949   17.556   1.3056   17.713   1.3971 -0.1574860 1.912214 
1 1 1   35    9   20 o   11.873   1.4408   1.5144   0.3337   1.4995   0.4538   1.5321   0.4926   11.928   1.9021   11.819   2.1647 0.1087685 2.881644 
1 1 1   35    9   21 o   7.8002   1.6890   0.6600   0.3200   1.0141   0.4304   0.2220   0.4787   9.5051   2.2882   6.0953   2.4850 3.409874 3.378039 
1 1 1   35    9   22 o   29.161   0.5416   8.5941   0.3155   8.4804   0.4551   8.6994   0.4379   28.967   0.7856   29.354   0.7458 -0.3870106 1.083239 
1 1 1   35    9   23 o   7.7518   1.4841   0.6716   0.2350   0.6784   0.3491   0.6659   0.3178   7.7752   2.1656   7.7284   2.0298 0.4679489E-01 2.968141 
1 1 1   35    9   24 o   8.7243   1.2757   0.8360   0.2152   0.8515   0.2990   0.8193   0.3100   8.8313   1.7552   8.6172   1.8518 0.2140884 2.551415 
1 1 1   35    9   25 o   20.827   0.5459   4.3927   0.2274   4.4258   0.3218   4.3597   0.3213   20.906   0.7697   20.747   0.7743 0.1581993 1.091826 
1 1 1   35    9   26 o   11.583   0.8811   1.3916   0.2041   1.3926   0.2876   1.3905   0.2897   11.589   1.2409   11.577   1.2511 0.1182747E-01 1.762165 
1 1 1   35    9   27 o   17.497   0.5809   3.1178   0.2033   3.0817   0.2859   3.1546   0.2890   17.395   0.8218   17.600   0.8211 -0.2049923 1.161751 
1 1 1   35    9   28 o   6.4069   1.3353   0.4675   0.1831   0.5076   0.2583   0.4269   0.2597   6.6649   1.8651   6.1489   1.9114 0.5159106 2.670555 
1 1 1   35    9   29 o   7.8994   1.1344   0.7042   0.1762   0.4384   0.2482   0.9742   0.2502   6.1962   1.8575   9.6026   1.3028 -3.406397 2.268826 
1 1 1   35    9   30 o   7.0457   1.2871   0.5808   0.1806   0.5421   0.2886   0.6057   0.2315   6.7763   1.9964   7.3150   1.6250 -0.5387449 2.574152 
1 1 1   35    9   31 o   13.135   0.6246   1.7809   0.1637   1.7768   0.2390   1.7845   0.2248   13.108   0.9118   13.163   0.8538 -0.5509567E-01 1.249151 
1 1 1   35    9   32 o   5.3331   1.1897   0.3179   0.1482   0.4439   0.2105   0.1943   0.2086   6.1677   1.6668   4.4986   1.6981 1.669059 2.379399 
1 1 1   35    9   33 o   5.2319   1.1547   0.3161   0.1466   0.4542   0.1945   0.1343   0.2230   6.2518   1.5589   4.2120   1.7040 2.039711 2.309487 
1 1 1   35    9   34 o   3.1034   1.0019  -0.0828   0.1392  -0.0345   0.1863  -0.1438   0.2093   3.1919   1.4254   3.0149   1.4084 0.1769924 2.003839 
1 1 1   35    9   35 f   3.5632   1.0508   0.0647   0.1257   0.1130   0.1784   0.0171   0.1771   3.8093   1.5310   3.3171   1.4397 0.4922199 2.101580 
1 1 1   35    9   36 o   8.0820   0.7324   0.7015   0.1179   0.7672   0.1660   0.6347   0.1674   8.4942   0.9774   7.6698   1.0911 0.8244123 1.464856 
1 1 1   35    9   37 o   4.1013   0.9988   0.1608   0.1117   0.0118   0.1568   0.3142   0.1591   3.0884   1.3476   5.1143   1.4747 -2.025815 1.997684 
1 1 1   35    9   38 o   4.5587   0.9964   0.2501   0.1009   0.2864   0.1421   0.2130   0.1434   4.8676   1.3900   4.2498   1.4279 0.6178422 1.992738 
1 1 1   35    9   39 o   3.1875   0.9244   0.0765   0.0944   0.0673   0.1349   0.0854   0.1321   3.1417   1.3048   3.2332   1.3099 -0.9145856E-01 1.848895 
1 1 1   35    9   40 f   6.4110   0.6909   0.4567   0.0885   0.4889   0.1278   0.4271   0.1226   6.6370   0.9624   6.1849   0.9915 0.4521651 1.381786 
1 1 1   35    9   41 o   6.7927   0.6196   0.5037   0.0839   0.5662   0.1222   0.4481   0.1153   7.2086   0.8474   6.3767   0.9042 0.8318782 1.239213 
1 1 1   35    9   42 o   3.4304   0.8365   0.1190   0.0769   0.0254   0.1064   0.2216   0.1114   2.6206   1.1263   4.2402   1.2372 -1.619672 1.673058 
1 1 1   35    9   43 o   2.7123   0.7998   0.0456   0.0720   0.0458   0.0988   0.0454   0.1052   2.6878   1.1164   2.7368   1.1455 -0.4905152E-01 1.599587 
1 1 1   35    9   44 o   3.6029   0.7856   0.1509   0.0663   0.2151   0.0929   0.0843   0.0945   4.2561   1.0871   2.9496   1.1344 1.306523 1.571165 
1 1 1   35    9   45 o   5.1048   0.5970   0.2840   0.0587   0.2238   0.0792   0.3572   0.0874   4.4358   0.9236   5.7738   0.7568 -1.338037 1.194080 
1 1 1   35    9   46 o   3.1677   0.7390   0.1100   0.0580   0.1623   0.0803   0.0528   0.0839   3.7191   1.0394   2.6164   1.0508 1.102699 1.477952 
1 1 1   35    9   47 o   3.6302   0.7359   0.1529   0.0563   0.1312   0.0766   0.1785   0.0831   3.3647   1.0364   3.8957   1.0451 -0.5310421 1.471795 
1 1 1   35    9   48 o   2.1720   0.6652  -0.0043   0.0556   0.0397   0.0767  -0.0529   0.0807   2.4437   0.9954   1.9003   0.8826 0.5433571 1.330342 
1 1 1   35    9   49 o   2.7057   0.6983   0.0742   0.0491   0.0858   0.0626   0.0556   0.0794   2.8085   0.9431   2.6030   1.0302 0.2055600 1.396627 
1 1 1   35    9   50 o   2.1408   0.6524   0.0028   0.0514   0.0323   0.0743  -0.0243   0.0713   2.3596   0.9735   1.9220   0.8690 0.4376709 1.304894 
1 1 1   35    9   51 o   3.7619   0.4961   0.1533   0.0361   0.1574   0.0476   0.1477   0.0552   3.8776   0.6140   3.6461   0.7795 0.2314837 0.9922686 
1 1 1   35    9   52 o   2.2035   0.5903   0.0409   0.0358   0.0307   0.0485   0.0531   0.0530   2.0492   0.8069   2.3579   0.8619 -0.3086896 1.180640 
1 1 1   35   10    0 o   5.8772   2.1576   0.5317   0.4596   0.5317   0.4596   0.5317   0.4596   5.8772   3.0514   5.8772   3.0514 0.000000 0.000000 
1 1 1   35   10    1 o   24.769   0.7181   6.1937   0.3557   6.3471   0.5065   6.0444   0.4996   25.073   1.0101   24.465   1.0210 0.6077099 1.436212 
1 1 1   35   10    2 o   25.359   0.6968   6.4890   0.3533   6.4411   0.4923   6.5400   0.5073   25.265   0.9744   25.453   0.9965 -0.1880131 1.393663 
1 1 1   35   10    3 o   26.146   0.7094   6.8828   0.3701   7.1847   0.5460   6.6260   0.5035   26.670   1.0236   25.622   0.9826 1.048042 1.418878 
1 1 1   35   10    4 o   12.942   1.2519   1.7275   0.3236   1.6308   0.4583   1.8237   0.4570   12.568   1.8231   13.315   1.7162 -0.7463655 2.503769 
1 1 1   35   10    5 o   14.670   1.1285   2.2161   0.3295   2.3464   0.4536   2.0705   0.4794   15.150   1.4969   14.190   1.6891 0.9605436 2.256904 
1 1 1   35   10    6 o   18.452   0.9465   3.4741   0.3484   3.5955   0.4809   3.3401   0.5053   18.806   1.2787   18.098   1.3959 0.7084312 1.893030 
1 1 1   35   10    7 o   9.2032   1.7742   0.9423   0.3402   0.7437   0.5022   1.1107   0.4625   8.3368   2.6682   10.070   2.3393 -1.732801 3.548439 
1 1 1   35   10    8 o   25.512   0.7061   6.5765   0.3596   6.0207   0.5021   7.1614   0.5151   24.398   1.0290   26.627   0.9673 -2.228664 1.412275 
1 1 1   35   10    9 o   27.062   0.6780   7.3883   0.3661   7.2470   0.4995   7.5526   0.5383   26.790   0.9322   27.334   0.9848 -0.5437450 1.356000 
1 1 1   35   10   10 o   27.155   0.6735   7.4896   0.3637   7.9364   0.4990   6.9830   0.5313   28.042   0.8897   26.268   1.0114 1.773428 1.347042 
1 1 1   35   10   11 o   20.278   0.8008   4.1748   0.3247   4.1025   0.4523   4.2516   0.4664   20.099   1.1251   20.457   1.1399 -0.3579845 1.601674 
1 1 1   35   10   12 o   6.7792   1.7477   0.4266   0.3068   0.3908   0.4135   0.4705   0.4578   6.5437   2.4057   7.0147   2.5359 -0.4710231 3.495495 
1 1 1   35   10   13 o   12.301   1.4182   1.6630   0.3275   1.8636   0.4288   1.3825   0.5072   13.426   1.5969   11.176   2.3440 2.249259 2.836311 
1 1 1   35   10   14 f   5.3611   1.6264   0.0346   0.3102   0.0459   0.4092   0.0195   0.4755   5.2217   2.2253   5.5005   2.3727 -0.2788000 3.252896 
1 1 1   35   10   15 o   14.321   1.0955   2.0804   0.3107   1.8051   0.4075   2.4626   0.4802   13.214   1.5422   15.429   1.5562 -2.215136 2.190912 
1 1 1   35   10   16 o   5.8975   1.6278   0.1871   0.2870  -0.0328   0.3766   0.4914   0.4431   4.7758   2.0862   7.0193   2.4993 -2.243587 3.255539 
1 1 1   35   10   17 o   5.3646   1.5363   0.1476   0.2627   0.2852   0.3605  -0.0082   0.3837   5.8453   2.2247   4.8838   2.1193 0.9615006 3.072593 
1 1 1   35   10   18 o   6.3180   1.5699   0.3987   0.2462   0.3938   0.3375   0.4042   0.3599   6.2619   2.1858   6.3740   2.2540 -0.1121030 3.139807 
1 1 1   35   10   19 o   11.796   1.0766   1.4550   0.2525   1.2888   0.3592   1.6171   0.3548   11.097   1.6187   12.495   1.4200 -1.397474 2.153218 
1 1 1   35   10   20 o   12.757   0.9750   1.7064   0.2451   1.4253   0.3539   1.9658   0.3399   11.689   1.5137   13.825   1.2294 -2.136355 1.950022 
1 1 1   35   10   21 o   10.738   1.0992   1.2115   0.2353   1.1303   0.3370   1.2888   0.3288   10.362   1.6261   11.113   1.4794 -0.7504425 2.198353 
1 1 1   35   10   22 o   14.663   0.7711   2.1977   0.2257   2.0903   0.3083   2.3219   0.3314   14.281   1.0795   15.044   1.1013 -0.7630110 1.542139 
1 1 1   35   10   23 o   11.676   0.9629   1.4299   0.2235   1.2827   0.3203   1.5695   0.3120   11.055   1.4488   12.297   1.2688 -1.241735 1.925861 
1 1 1   35   10   24 o   12.574   0.8753   1.6503   0.2193   1.5104   0.3128   1.7855   0.3076   12.023   1.3007   13.125   1.1717 -1.102231 1.750588 
1 1 1   35   10   25 o   28.130   0.4427   8.0061   0.2489   7.9684   0.3587   8.0411   0.3456   28.059   0.6391   28.201   0.6128 -0.1413841 0.8854272 
1 1 1   35   10   26 o   5.3613   1.3225   0.2916   0.1792   0.1754   0.2509   0.4127   0.2561   4.6806   1.8379   6.0420   1.9022 -1.361433 2.644998 
1 1 1   35   10   27 o   10.939   0.7992   1.2492   0.1748   1.2181   0.2442   1.2819   0.2503   10.799   1.1308   11.079   1.1298 -0.2797232 1.598479 
1 1 1   35   10   28 o   4.6357   1.2341   0.1822   0.1631   0.0534   0.2317   0.3087   0.2297   3.9653   1.6816   5.3061   1.8068 -1.340861 2.468240 
1 1 1   35   10   29 o   5.6997   1.3090   0.3734   0.1691   0.3852   0.2632   0.3651   0.2207   5.7709   1.9340   5.6286   1.7644 0.1422710 2.617929 
1 1 1   35   10   30 o   12.123   0.6218   1.5230   0.1508   1.5286   0.2132   1.5175   0.2132   12.146   0.8777   12.100   0.8811 0.4592800E-01 1.243671 
1 1 1   35   10   31 o   3.6717   1.0951   0.0522   0.1389   0.0002   0.1952   0.1056   0.1978   3.4191   1.4976   3.9243   1.5982 -0.5051994 2.190207 
1 1 1   35   10   32 o   10.571   0.6929   1.1854   0.1454   1.2747   0.1995   1.0843   0.2123   11.039   0.9037   10.104   1.0507 0.9358358 1.385850 
1 1 1   35   10   33 o   3.2044   1.0019  -0.0135   0.1268   0.0145   0.1795  -0.0413   0.1791   3.3226   1.4459   3.0861   1.3872 0.2365098 2.003783 
1 1 1   35   10   34 o   9.8962   0.6126   1.0277   0.1210   1.0351   0.1767   1.0211   0.1662   9.9164   0.8909   9.8760   0.8412 0.4046059E-01 1.225256 
1 1 1   35   10   35 o   5.3180   1.0418   0.3381   0.1146   0.3089   0.1564   0.3719   0.1683   5.0794   1.4610   5.5565   1.4855 -0.4771509 2.083527 
1 1 1   35   10   36 f   4.4500   1.0101   0.2359   0.1034   0.1894   0.1467   0.2818   0.1457   4.0741   1.4395   4.8258   1.4175 -0.7516642 2.020229 
1 1 1   35   10   37 f   2.9445   0.9006   0.0265   0.0975   0.0415   0.1371   0.0111   0.1387   3.0160   1.2868   2.8731   1.2604 0.1429038 1.801191 
1 1 1   35   10   38 o   4.1468   0.9526   0.2126   0.0903   0.2172   0.1293   0.2083   0.1262   4.1832   1.3551   4.1105   1.3393 0.7268667E-01 1.905236 
1 1 1   35   10   39 o   3.2647   0.8935   0.1041   0.0850   0.1531   0.1217   0.0575   0.1187   3.6144   1.3075   2.9150   1.2182 0.6993697 1.787032 
1 1 1   35   10   40 o   6.5854   0.5915   0.4716   0.0778   0.4467   0.1096   0.4969   0.1106   6.3978   0.8562   6.7731   0.8163 -0.3753076 1.182983 
1 1 1   35   10   41 o   8.4527   0.4434   0.7361   0.0743   0.6441   0.0976   0.8630   0.1145   7.8384   0.6223   9.0671   0.6317 -1.228712 0.8867394 
1 1 1   35   10   42 o   4.8011   0.7273   0.2667   0.0677   0.2390   0.0927   0.2984   0.0991   4.5165   1.0461   5.0856   1.0107 -0.5690942 1.454562 
1 1 1   35   10   43 o   4.0887   0.7915   0.2010   0.0670   0.1795   0.0972   0.2204   0.0924   3.8614   1.1631   4.3161   1.0737 -0.4547348 1.582946 
1 1 1   35   10   44 o   2.3889   0.7271   0.0149   0.0628   0.0078   0.0865   0.0229   0.0914   2.3140   1.0053   2.4639   1.0508 -0.1498783 1.454206 
1 1 1   35   10   45 o   2.4632   0.7202   0.0349   0.0579   0.0230   0.0800   0.0482   0.0840   2.3475   0.9915   2.5789   1.0448 -0.2314639 1.440379 
1 1 1   35   10   46 o   3.3979   0.7292   0.1346   0.0539   0.1439   0.0718   0.1226   0.0818   3.5249   0.9822   3.2709   1.0781 0.2540128 1.458416 
1 1 1   35   10   47 o   3.2524   0.6882   0.1207   0.0482   0.1120   0.0658   0.1308   0.0707   3.1377   0.9598   3.3671   0.9866 -0.2294035 1.376462 
1 1 1   35   10   48 o   4.9468   0.4198   0.2524   0.0412   0.2302   0.0545   0.2821   0.0630   4.7005   0.5801   5.1930   0.6069 -0.4925504 0.8395390 
1 1 1   35   10   49 o   2.5527   0.6503   0.0653   0.0424   0.0677   0.0574   0.0624   0.0629   2.5646   0.9011   2.5408   0.9378 0.2378988E-01 1.300583 
1 1 1   35   10   50 o   3.4181   0.5668   0.1270   0.0376   0.1087   0.0485   0.1546   0.0596   3.1218   0.7792   3.7144   0.8234 -0.5926161 1.133635 
1 1 1   35   10   51 o   2.2056   0.6233   0.0305   0.0428   0.0038   0.0618   0.0551   0.0592   1.9789   0.8545   2.4324   0.9077 -0.4535600 1.246599 
1 1 1   35   11    0 o   7.7839   2.0612   0.8448   0.4217   0.8448   0.4217   0.8448   0.4217   7.7839   2.9150   7.7839   2.9150 0.000000 0.000000 
1 1 1   35   11    1 o   15.724   1.0195   2.5518   0.3169   2.1013   0.4452   3.0145   0.4512   14.275   1.5593   17.173   1.3137 -2.898502 2.038967 
1 1 1   35   11    2 o   8.0572   1.7070   0.7152   0.2997   0.5940   0.4424   0.8180   0.4074   7.5158   2.5076   8.5987   2.3167 -1.082950 3.413930 
1 1 1   35   11    3 o   7.5203   1.7726   0.5863   0.3117   0.6917   0.4677   0.5020   0.4181   7.9966   2.5764   7.0441   2.4353 0.9525118 3.545236 
1 1 1   35   11    4 o   6.4267   1.6794   0.3543   0.2941   0.1773   0.4212   0.5226   0.4108   5.7315   2.3329   7.1218   2.4163 -1.390352 3.358725 
1 1 1   35   11    5 o   17.085   0.9388   2.9797   0.3199   3.0852   0.4738   2.8913   0.4336   17.351   1.3654   16.819   1.2889 0.5317307 1.877666 
1 1 1   35   11    6 o   6.6005   1.7203   0.3984   0.2988   0.3741   0.4081   0.4264   0.4386   6.4413   2.3865   6.7597   2.4785 -0.3184109 3.440661 
1 1 1   35   11    7 o   6.2870   1.6982   0.3255   0.2989   0.3971   0.4067   0.2413   0.4408   6.5319   2.3873   6.0422   2.4157 0.4897056 3.396326 
1 1 1   35   11    8 o   17.111   0.9562   3.0185   0.3250   3.1767   0.4424   2.8330   0.4790   17.630   1.2547   16.592   1.4434 1.038525 1.912494 
1 1 1   35   11    9 o   4.8121   1.4999  -0.1543   0.2895  -0.3855   0.3880   0.1363   0.4349   3.9809   1.8730   5.6434   2.3431 -1.662561 2.999733 
1 1 1   35   11   10 o   18.261   0.8903   3.4161   0.3215   3.4408   0.4250   3.3831   0.4914   18.370   1.1568   18.151   1.3536 0.2189503 1.780554 
1 1 1   35   11   11 o   14.650   1.1525   2.2599   0.3189   2.3235   0.3952   2.1413   0.5400   15.049   1.3132   14.252   1.8945 0.7964067 2.305099 
1 1 1   35   11   12 o   15.670   0.9565   2.5897   0.2917   2.9918   0.3930   2.0963   0.4353   17.121   1.1476   14.220   1.5305 2.901167 1.912935 
1 1 1   35   11   13 o   10.264   1.3197   1.1388   0.2629   1.2237   0.3585   1.0401   0.3867   10.821   1.6565   9.7071   2.0550 1.114278 2.639462 
1 1 1   35   11   14 o   20.901   0.6401   4.4331   0.2666   4.4690   0.3630   4.3911   0.3929   21.006   0.8640   20.796   0.9447 0.2097664 1.280226 
1 1 1   35   11   15 o   26.868   0.5274   7.2768   0.2825   7.1231   0.3823   7.4615   0.4191   26.565   0.7196   27.170   0.7713 -0.6050873 1.054817 
1 1 1   35   11   16 o   18.567   0.6780   3.5135   0.2505   3.5783   0.3399   3.4364   0.3707   18.772   0.9053   18.362   1.0096 0.4100933 1.356005 
1 1 1   35   11   17 o   15.331   0.7467   2.3960   0.2286   2.2346   0.3149   2.5758   0.3325   14.784   1.0652   15.878   1.0469 -1.094310 1.493489 
1 1 1   35   11   18 o   17.297   0.6457   3.0376   0.2229   2.7769   0.3084   3.3228   0.3226   16.515   0.9337   18.079   0.8923 -1.564520 1.291488 
1 1 1   35   11   19 o   31.697   0.4109   10.112   0.2602   9.8966   0.3581   10.352   0.3786   31.345   0.5712   32.050   0.5907 -0.7049656 0.8217028 
1 1 1   35   11   20 o   23.576   0.4836   5.6205   0.2280   5.4838   0.3193   5.7629   0.3257   23.283   0.6857   23.870   0.6822 -0.5865517 0.9672809 
1 1 1   35   11   21 o   6.4030   1.3308   0.4515   0.1948   0.6644   0.2738   0.2332   0.2772   7.6775   1.8103   5.1285   1.9511 2.548946 2.661534 
1 1 1   35   11   22 o   4.2226   1.2840   0.0018   0.1993   0.1381   0.2927  -0.1160   0.2721   4.7438   1.9402   3.7014   1.6824 1.042369 2.568075 
1 1 1   35   11   23 f   14.749   0.6740   2.2433   0.1983   2.0695   0.2816   2.4142   0.2792   14.163   0.9942   15.335   0.9105 -1.172290 1.348067 
1 1 1   35   11   24 o   20.942   0.4851   4.4594   0.2030   4.3610   0.2909   4.5529   0.2834   20.708   0.7024   21.175   0.6692 -0.4669323 0.9701437 
1 1 1   35   11   25 o   13.233   0.7063   1.8140   0.1867   1.9364   0.2692   1.7004   0.2592   13.669   0.9848   12.797   1.0129 0.8728323 1.412691 
1 1 1   35   11   26 o   4.9891   1.3080   0.2505   0.1743   0.2173   0.2441   0.2851   0.2489   4.7947   1.8288   5.1834   1.8704 -0.3887057 2.615935 
1 1 1   35   11   27 o   5.6831   1.2683   0.3679   0.1668   0.2415   0.2328   0.5013   0.2392   4.8594   1.8022   6.5068   1.7850 -1.647399 2.536556 
1 1 1   35   11   28 o   8.8719   0.8737   0.8434   0.1547   0.9180   0.2256   0.7772   0.2126   9.2487   1.2197   8.4951   1.2512 0.7535810 1.747372 
1 1 1   35   11   29 o   6.1902   1.1043   0.4483   0.1368   0.4462   0.1940   0.4504   0.1929   6.1728   1.5678   6.2075   1.5556 -0.3473091E-01 2.208614 
1 1 1   35   11   30 o   9.0607   0.7290   0.8712   0.1321   0.8504   0.1848   0.8930   0.1888   8.9492   1.0326   9.1722   1.0294 -0.2229586 1.458004 
1 1 1   35   11   31 o   3.5843   1.0600   0.0524   0.1293  -0.0240   0.1746   0.1453   0.1926   3.1141   1.3855   4.0544   1.6045 -0.9402380 2.119936 
1 1 1   35   11   32 o   4.7474   1.0623   0.2485   0.1210   0.3942   0.1768   0.1202   0.1659   5.7409   1.5167   3.7539   1.4879 1.986978 2.124665 
1 1 1   35   11   33 o   3.6813   1.0149   0.1151   0.1109   0.0474   0.1559   0.1847   0.1579   3.2535   1.3794   4.1092   1.4892 -0.8556964 2.029883 
1 1 1   35   11   34 o   4.5754   1.0348   0.2528   0.1066   0.2697   0.1567   0.2382   0.1455   4.6961   1.4891   4.4548   1.4374 0.2412715 2.069611 
1 1 1   35   11   35 o   4.3841   0.9863   0.2253   0.1021   0.1325   0.1393   0.3333   0.1502   3.5873   1.3776   5.1810   1.4118 -1.593714 1.972597 
1 1 1   35   11   36 o   3.5740   0.9391   0.1367   0.0921   0.1958   0.1316   0.0799   0.1290   4.0023   1.3676   3.1457   1.2874 0.8566027 1.878250 
1 1 1   35   11   37 o   3.7244   0.9384   0.1642   0.0886   0.1342   0.1218   0.1977   0.1289   3.4657   1.3000   3.9832   1.3536 -0.5174658 1.876784 
1 1 1   35   11   38 o   3.5902   0.9001   0.1515   0.0812   0.1609   0.1141   0.1419   0.1156   3.6690   1.2719   3.5114   1.2739 0.1575308 1.800176 
1 1 1   35   11   39 f   2.9206   0.8232   0.0615   0.0758  -0.0008   0.1055   0.1278   0.1088   2.4636   1.0888   3.3776   1.2350 -0.9139850 1.646396 
1 1 1   35   11   40 o   3.5076   0.8156   0.1413   0.0697   0.1988   0.0974   0.0811   0.0996   4.0615   1.1481   2.9537   1.1587 1.107823 1.631139 
1 1 1   35   11   41 f   2.7568   0.7730   0.0540   0.0668   0.1093   0.0939  -0.0025   0.0949   3.1687   1.1484   2.3448   1.0350 0.8238883 1.545942 
1 1 1   35   11   42 o   4.5028   0.7201   0.2307   0.0663   0.3309   0.0979   0.1458   0.0901   5.4861   0.8921   3.5195   1.1306 1.966542 1.440234 
1 1 1   35   11   43 o   4.5632   0.6827   0.2381   0.0601   0.2304   0.0806   0.2477   0.0901   4.5011   0.9268   4.6253   1.0026 -0.1242347 1.365344 
1 1 1   35   11   44 o   2.1473   0.6721  -0.0083   0.0571  -0.0074   0.0788  -0.0092   0.0829   2.1279   0.9406   2.1667   0.9604 -0.3876209E-01 1.344290 
1 1 1   35   11   45 o   4.0649   0.6662   0.1916   0.0525   0.2022   0.0680   0.1760   0.0827   4.2614   0.8271   3.8685   1.0445 0.3928983 1.332356 
1 1 1   35   11   46 o   2.1225   0.6422   0.0102   0.0484   0.0045   0.0661   0.0169   0.0712   2.0429   0.8830   2.2021   0.9328 -0.1591816 1.284439 
1 1 1   35   11   47 o   3.5056   0.6140   0.1388   0.0429   0.1268   0.0590   0.1521   0.0624   3.3434   0.8731   3.6678   0.8634 -0.3244028 1.227915 
1 1 1   35   11   48 o   2.2727   0.6195   0.0429   0.0399   0.0401   0.0548   0.0461   0.0580   2.2243   0.8621   2.3211   0.8899 -0.9684157E-01 1.238990 
1 1 1   35   11   49 f   3.1100   0.5704   0.1089   0.0358   0.1164   0.0485   0.0999   0.0532   3.2377   0.7611   2.9824   0.8498 0.2552941 1.140752 
1 1 1   35   12    0 o   15.310   1.0351   2.4462   0.4406   2.4462   0.4406   2.4462   0.4406   15.310   1.4638   15.310   1.4638 0.000000 0.000000 
1 1 1   35   12    1 o   5.2092   1.5685   0.0145   0.2987   0.2219   0.4029  -0.2386   0.4450   5.7683   2.3081   4.6501   2.1246 1.118278 3.137045 
1 1 1   35   12    2 o   10.528   1.4437   1.2068   0.2923   1.0781   0.3958   1.3612   0.4335   9.8898   2.0681   11.167   2.0149 -1.276898 2.887363 
1 1 1   35   12    3 f   11.689   1.3646   1.4608   0.3108   1.2841   0.4275   1.6587   0.4525   10.824   2.0495   12.554   1.8021 -1.730605 2.729128 
1 1 1   35   12    4 o   25.045   0.6867   6.3452   0.3433   5.8425   0.4703   6.9182   0.5021   23.984   0.9805   26.106   0.9617 -2.122395 1.373407 
1 1 1   35   12    5 o   8.0279   1.5297   0.7259   0.2885   1.1578   0.3867   0.1835   0.4334   10.298   1.9484   5.7576   2.3589 4.540635 3.059485 
1 1 1   35   12    6 o   23.708   0.6655   5.7417   0.3134   6.2714   0.4341   5.1646   0.4531   24.883   0.8723   22.534   1.0053 2.349178 1.330964 
1 1 1   35   12    7 o   18.490   0.7624   3.4930   0.2798   3.5324   0.3746   3.4433   0.4207   18.632   1.0054   18.348   1.1465 0.2837658 1.524892 
1 1 1   35   12    8 o   6.7503   1.5856   0.4555   0.2715   0.7309   0.3745   0.1507   0.3940   8.0606   2.2425   5.4399   2.2423 2.620699 3.171252 
1 1 1   35   12    9 o   11.916   1.1011   1.4902   0.2609   1.5994   0.3605   1.3701   0.3782   12.410   1.4523   11.423   1.6555 0.9871969 2.202218 
1 1 1   35   12   10 o   12.292   1.0617   1.6006   0.2560   1.8586   0.3523   1.3118   0.3727   13.418   1.3128   11.165   1.6691 2.252497 2.123470 
1 1 1   35   12   11 o   10.613   1.1298   1.1877   0.2374   1.2320   0.3181   1.1321   0.3565   10.877   1.4622   10.348   1.7226 0.5295725 2.259514 
1 1 1   35   12   12 o   5.9586   1.5143   0.3489   0.2296   0.3572   0.3091   0.3386   0.3430   5.9515   2.0906   5.9656   2.1912 -0.1404333E-01 3.028546 
1 1 1   35   12   13 o   9.0469   1.3164   0.9078   0.2291   0.9460   0.3093   0.8612   0.3412   9.3189   1.7243   8.7749   1.9895 0.5440283 2.632716 
1 1 1   35   12   14 o   14.327   0.7689   2.1076   0.2200   2.2040   0.3091   2.0086   0.3133   14.670   1.0535   13.983   1.1202 0.6869402 1.537732 
1 1 1   35   12   15 f   12.087   0.8526   1.5124   0.2055   1.5440   0.2817   1.4764   0.3003   12.240   1.1507   11.934   1.2584 0.3057346 1.705211 
1 1 1   35   12   16 o   4.6435   1.3428   0.1162   0.1998   0.1820   0.2765   0.0443   0.2890   4.8979   1.9275   4.3890   1.8702 0.5088935 2.685643 
1 1 1   35   12   17 o   19.281   0.5413   3.7604   0.2083   3.5216   0.2833   4.0410   0.3072   18.620   0.7609   19.942   0.7702 -1.322054 1.082682 
1 1 1   35   12   18 o   5.9414   1.3802   0.3879   0.1896   0.3529   0.2616   0.4266   0.2753   5.7138   1.9281   6.1690   1.9755 -0.4552460 2.760487 
1 1 1   35   12   19 o   4.3708   1.2826   0.0927   0.1853   0.1330   0.2579   0.0497   0.2663   4.5216   1.8310   4.2199   1.7966 0.3017149 2.565241 
1 1 1   35   12   20 f   9.4620   0.9505   0.9485   0.1797   0.8893   0.2515   1.0102   0.2568   9.1484   1.3746   9.7756   1.3132 -0.6271610 1.901050 
1 1 1   35   12   21 o   11.476   0.7754   1.3717   0.1745   1.0430   0.2393   1.7445   0.2549   9.9624   1.2010   12.989   0.9812 -3.026791 1.550858 
1 1 1   35   12   22 o   12.372   0.6846   1.5836   0.1693   1.5059   0.2352   1.6672   0.2439   12.055   0.9755   12.690   0.9609 -0.6355610 1.369284 
1 1 1   35   12   23 o   3.6840   1.1384   0.0003   0.1587   0.0124   0.2262  -0.0114   0.2228   3.7422   1.6257   3.6257   1.5939 0.1164877 2.276711 
1 1 1   35   12   24 o   8.6251   0.9629   0.8163   0.1612   0.7179   0.2274   0.9156   0.2285   7.9938   1.4783   9.2564   1.2342 -1.262593 1.925714 
1 1 1   35   12   25 o   5.9118   1.2231   0.4124   0.1555   0.3402   0.2203   0.4841   0.2195   5.4154   1.7696   6.4082   1.6887 -0.9927635 2.446101 
1 1 1   35   12   26 o   6.7895   1.0755   0.5250   0.1477   0.7051   0.2147   0.3634   0.2034   8.0291   1.3370   5.5499   1.6851 2.479278 2.151062 
1 1 1   35   12   27 o   3.5985   1.0937   0.0281   0.1423  -0.0251   0.1911   0.0941   0.2130   3.2648   1.4512   3.9323   1.6367 -0.6674981 2.187448 
1 1 1   35   12   28 o   10.375   0.6907   1.1378   0.1433   1.1686   0.2061   1.1090   0.1994   10.508   0.9804   10.241   0.9733 0.2672625 1.381481 
1 1 1   35   12   29 o   3.2199   1.0175  -0.0268   0.1343  -0.0130   0.1869  -0.0415   0.1931   3.2511   1.4414   3.1887   1.4366 0.6239629E-01 2.035068 
1 1 1   35   12   30 o   3.6796   1.0598   0.0949   0.1236   0.1531   0.1818   0.0448   0.1685   4.0103   1.5668   3.3489   1.4275 0.6614468 2.119597 
1 1 1   35   12   31 o   3.7571   1.0311   0.1355   0.1110   0.1325   0.1553   0.1385   0.1586   3.7305   1.4499   3.7837   1.4665 -0.5324340E-01 2.062277 
1 1 1   35   12   32 o   4.2511   0.9621   0.2021   0.1028   0.3321   0.1445   0.0692   0.1461   5.2421   1.3650   3.2601   1.3563 1.982022 1.924228 
1 1 1   35   12   33 f   9.4849   0.5360   0.9540   0.1015   0.9223   0.1462   0.9834   0.1410   9.3140   0.7846   9.6558   0.7303 -0.3418789 1.071918 
1 1 1   35   12   34 o   2.9412   0.8919   0.0316   0.0955   0.0914   0.1388  -0.0222   0.1316   3.2656   1.3359   2.6169   1.1821 0.6486781 1.783831 
1 1 1   35   12   35 o   3.3536   0.9135   0.1175   0.0872   0.0895   0.1231   0.1458   0.1235   3.1484   1.2692   3.5588   1.3141 -0.4104254 1.826970 
1 1 1   35   12   36 o   3.5096   0.9160   0.1397   0.0847   0.1289   0.1148   0.1526   0.1254   3.4031   1.2647   3.6161   1.3255 -0.2130101 1.832036 
1 1 1   35   12   37 o   7.9193   0.4830   0.6650   0.0763   0.6888   0.1054   0.6388   0.1105   8.0879   0.6519   7.7506   0.7128 0.3373041 0.9659365 
1 1 1   35   12   38 o   6.6080   0.5304   0.4674   0.0701   0.4523   0.0990   0.4825   0.0992   6.4939   0.7625   6.7221   0.7375 -0.2281728 1.060824 
1 1 1   35   12   39 o   3.5988   0.8206   0.1528   0.0679   0.1808   0.0966   0.1255   0.0956   3.8760   1.1580   3.3215   1.1630 0.5544965 1.641159 
1 1 1   35   12   40 o   2.6479   0.7820   0.0413   0.0691   0.0411   0.1001   0.0416   0.0955   2.6655   1.1164   2.6303   1.0953 0.3520751E-01 1.564000 
1 1 1   35   12   41 o   2.4122   0.7392   0.0121   0.0658   0.0044   0.0962   0.0189   0.0903   2.3981   1.0509   2.4263   1.0399 -0.2818799E-01 1.478378 
1 1 1   35   12   42 o   2.9167   0.7173   0.0837   0.0561   0.1432   0.0777   0.0189   0.0810   3.5044   1.0370   2.3290   0.9913 1.175415 1.434581 
1 1 1   35   12   43 o   3.4184   0.7430   0.1331   0.0550   0.1176   0.0714   0.1558   0.0863   3.2055   1.0032   3.6312   1.0964 -0.4256070 1.486062 
1 1 1   35   12   44 o   2.3021   0.6798   0.0258   0.0518   0.0241   0.0685   0.0280   0.0792   2.2284   0.9278   2.3759   0.9940 -0.1474898 1.359694 
1 1 1   35   12   45 o   2.7553   0.6384   0.0774   0.0446   0.1269   0.0617   0.0232   0.0646   3.3361   0.9029   2.1745   0.9028 1.161653 1.276819 
1 1 1   35   12   46 o   2.4711   0.6428   0.0569   0.0422   0.0392   0.0585   0.0763   0.0611   2.2542   0.8866   2.6880   0.9309 -0.4338889 1.285587 
1 1 1   35   12   47 o   2.5153   0.6373   0.0634   0.0408   0.0636   0.0567   0.0631   0.0587   2.5108   0.8937   2.5198   0.9087 -0.9024382E-02 1.274506 
1 1 1   35   12   48 o   1.9205   0.5789  -0.0006   0.0411  -0.0387   0.0594   0.0342   0.0568   1.6549   0.7643   2.1860   0.8696 -0.5311439 1.157717 
1 1 1   35   13    0 o   4.3413   1.7757   0.2694   0.3472   0.2694   0.3472   0.2694   0.3472   4.3413   2.5112   4.3413   2.5112 0.000000 0.000000 
1 1 1   35   13    1 o   8.4429   1.4518   0.7964   0.2445   0.9654   0.3564   0.6464   0.3360   9.3123   1.9738   7.5734   2.1295 1.738925 2.903558 
1 1 1   35   13    2 o   16.572   0.7689   2.7940   0.2534   3.2477   0.3737   2.4081   0.3447   17.823   1.0485   15.322   1.1249 2.501124 1.537766 
1 1 1   35   13    3 o   10.524   1.1910   1.1751   0.2441   1.3538   0.3634   1.0282   0.3296   11.340   1.6025   9.7085   1.7623 1.631348 2.381951 
1 1 1   35   13    4 o   8.0776   1.4760   0.7325   0.2397   0.8025   0.3562   0.6745   0.3241   8.4175   2.1163   7.7378   2.0581 0.6797051 2.952080 
1 1 1   35   13    5 o   7.0992   1.6005   0.5598   0.2574   0.6328   0.3654   0.4880   0.3627   7.4764   2.2562   6.7220   2.2705 0.7543511 3.200913 
1 1 1   35   13    6 o   15.361   0.8850   2.4541   0.2697   2.7625   0.3782   2.1350   0.3848   16.387   1.1540   14.336   1.3419 2.051043 1.769908 
1 1 1   35   13    7 o   11.775   1.1217   1.4826   0.2595   1.7419   0.3615   1.2068   0.3728   12.921   1.3990   10.629   1.7538 2.291853 2.243391 
1 1 1   35   13    8 o   7.7114   1.5211   0.6663   0.2422   0.5720   0.3197   0.7932   0.3710   7.1183   2.1025   8.3045   2.1986 -1.186132 3.042103 
1 1 1   35   13    9 o   5.1666   1.4491   0.1574   0.2375   0.3533   0.3245  -0.0687   0.3486   5.9280   2.1359   4.4052   1.9590 1.522795 2.898219 
1 1 1   35   13   10 o   4.9104   1.3818   0.0991   0.2290   0.3591   0.3025  -0.2498   0.3504   5.8813   2.0679   3.9394   1.8334 1.941892 2.763598 
1 1 1   35   13   11 o   20.685   0.5670   4.3760   0.2331   4.6576   0.3193   4.0548   0.3410   21.425   0.7451   19.945   0.8549 1.480036 1.133978 
1 1 1   35   13   12 o   4.0958   1.2943  -0.0700   0.2165   0.0004   0.2780  -0.1786   0.3453   4.1355   1.7994   4.0561   1.8608 0.7943249E-01 2.588523 
1 1 1   35   13   13 o   4.9165   1.3808   0.1827   0.2017   0.1608   0.2729   0.2092   0.2995   4.7448   1.8992   5.0882   2.0049 -0.3433881 2.761610 
1 1 1   35   13   14 o   14.209   0.7218   2.0959   0.2038   2.2453   0.2800   1.9276   0.2972   14.781   0.9470   13.637   1.0896 1.144747 1.443605 
1 1 1   35   13   15 o   4.7477   1.3175   0.1391   0.1909  -0.0163   0.2582   0.3263   0.2834   3.9137   1.7183   5.5817   1.9976 -1.667932 2.635000 
1 1 1   35   13   16 o   15.286   0.6386   2.3886   0.1946   2.2548   0.2626   2.5516   0.2898   14.821   0.8858   15.751   0.9200 -0.9293280 1.277117 
1 1 1   35   13   17 o   4.3925   1.2663   0.1227   0.1755   0.1050   0.2489   0.1403   0.2476   4.3160   1.7812   4.4689   1.8005 -0.1528974 2.532644 
1 1 1   35   13   18 o   4.1533   1.2168   0.0893   0.1659   0.0560   0.2298   0.1256   0.2399   3.9664   1.6779   4.3403   1.7626 -0.3739109 2.433545 
1 1 1   35   13   19 o   3.3715   1.0840  -0.0910   0.1596  -0.0910   0.2186  -0.0911   0.2336   3.3117   1.5060   3.4313   1.5594 -0.1196082 2.167936 
1 1 1   35   13   20 f   3.8869   1.1580   0.0579   0.1554   0.1159   0.2158  -0.0045   0.2240   4.1228   1.6728   3.6511   1.6017 0.4717658 2.315964 
1 1 1   35   13   21 o   4.2840   1.1884   0.1492   0.1500   0.0895   0.2085   0.2133   0.2159   3.9362   1.6278   4.6317   1.7319 -0.6954918 2.376741 
1 1 1   35   13   22 o   4.2527   1.1564   0.1571   0.1429   0.2352   0.1962   0.0688   0.2086   4.6832   1.6635   3.8222   1.6070 0.8609953 2.312888 
1 1 1   35   13   23 o   13.982   0.5173   2.0162   0.1441   2.0847   0.1971   1.9377   0.2110   14.259   0.6913   13.706   0.7698 0.5526114 1.034628 
1 1 1   35   13   24 o   9.3996   0.7070   0.9346   0.1327   0.9656   0.1854   0.9021   0.1901   9.5750   0.9682   9.2241   1.0304 0.3508234 1.413908 
1 1 1   35   13   25 o   3.7860   1.0856   0.1012   0.1298   0.1502   0.1815   0.0499   0.1857   4.0400   1.5679   3.5319   1.5018 0.5080619 2.171108 
1 1 1   35   13   26 o   5.7749   1.0719   0.3961   0.1269   0.3211   0.1782   0.4732   0.1807   5.1893   1.5776   6.3605   1.4516 -1.171183 2.143840 
1 1 1   35   13   27 o   3.3319   1.0333  -0.0106   0.1329   0.0904   0.2024  -0.0873   0.1763   3.7910   1.5878   2.8727   1.3228 0.9183681 2.066588 
1 1 1   35   13   28 o   5.5851   0.9991   0.3787   0.1198   0.2042   0.1719   0.5432   0.1669   4.2763   1.5534   6.8940   1.2570 -2.617708 1.998211 
1 1 1   35   13   29 o   6.0395   0.9634   0.4348   0.1138   0.4855   0.1619   0.3853   0.1601   6.4386   1.3030   5.6404   1.4194 0.7981820 1.926726 
1 1 1   35   13   30 o   6.1600   0.9451   0.4567   0.1132   0.4919   0.1591   0.4206   0.1612   6.4529   1.2783   5.8671   1.3925 0.5858645 1.890293 
1 1 1   35   13   31 o   4.7091   0.9325   0.2586   0.1058   0.4601   0.1534   0.0755   0.1462   6.1786   1.2838   3.2397   1.3528 2.938945 1.864995 
1 1 1   35   13   32 o   4.7557   0.9834   0.2906   0.0996   0.2707   0.1401   0.3108   0.1416   4.5850   1.3996   4.9263   1.3818 -0.3413520 1.966772 
1 1 1   35   13   33 o   4.4767   0.9116   0.2436   0.0903   0.3538   0.1338   0.1515   0.1223   5.3513   1.2681   3.6021   1.3099 1.749229 1.823128 
1 1 1   35   13   34 o   5.2612   0.8036   0.3298   0.0821   0.3315   0.1157   0.3282   0.1166   5.2799   1.1288   5.2425   1.1441 0.3745222E-01 1.607217 
1 1 1   35   13   35 o   3.3264   0.8680   0.1218   0.0764   0.1120   0.1072   0.1318   0.1088   3.2414   1.2189   3.4114   1.2360 -0.1700032 1.735949 
1 1 1   35   13   36 o   2.7916   0.8257   0.0488   0.0769   0.0454   0.1032   0.0531   0.1151   2.7211   1.1365   2.8621   1.1980 -0.1410289 1.651308 
1 1 1   35   13   37 o   3.0342   0.8241   0.0899   0.0708   0.0678   0.1006   0.1116   0.0997   2.8596   1.1497   3.2088   1.1810 -0.3492231 1.648209 
1 1 1   35   13   38 o   2.6637   0.7780   0.0446   0.0678   0.0682   0.0963   0.0214   0.0955   2.8326   1.1302   2.4948   1.0695 0.3378551 1.556002 
1 1 1   35   13   39 o   1.9492   0.6493  -0.0767   0.0650  -0.0899   0.0892  -0.0618   0.0949   1.8541   0.8825   2.0443   0.9525 -0.1901895 1.298513 
1 1 1   35   13   40 o   2.5856   0.7466   0.0425   0.0627   0.0041   0.0932   0.0745   0.0849   2.3643   1.0351   2.8069   1.0761 -0.4425917 1.493188 
1 1 1   35   13   41 o   3.0138   0.6541   0.0845   0.0539   0.1858   0.0746  -0.0256   0.0778   4.0231   0.9428   2.0045   0.9070 2.018634 1.308263 
1 1 1   35   13   42 o   1.9487   0.6217  -0.0261   0.0516  -0.0465   0.0717  -0.0041   0.0744   1.8041   0.8356   2.0933   0.9208 -0.2892016 1.243401 
1 1 1   35   13   43 o   2.9566   0.7284   0.0957   0.0538   0.1161   0.0688   0.0637   0.0863   3.1882   0.9827   2.7249   1.0754 0.4633336 1.456751 
1 1 1   35   13   44 o   2.7540   0.6738   0.0808   0.0453   0.0833   0.0630   0.0781   0.0652   2.7800   0.9461   2.7281   0.9598 0.5183911E-01 1.347698 
1 1 1   35   13   45 o   3.2608   0.5931   0.1213   0.0407   0.1652   0.0565   0.0739   0.0588   3.8734   0.7568   2.6481   0.9134 1.225230 1.186183 
1 1 1   35   13   46 o   1.9584   0.5947   0.0016   0.0432   0.0266   0.0579  -0.0296   0.0647   2.1238   0.8650   1.7931   0.8164 0.3307031 1.189428 
1 1 1   35   14    0 o   5.4052   1.6855   0.4467   0.2685   0.4467   0.2685   0.4467   0.2685   5.4052   2.3837   5.4052   2.3837 0.000000 0.000000 
1 1 1   35   14    1 o   7.4392   1.2387   0.6216   0.1951   0.3357   0.2759   0.9076   0.2760   5.6462   1.9759   9.2322   1.4946 -3.585989 2.477473 
1 1 1   35   14    2 o   10.196   1.0617   1.1041   0.2157   0.9778   0.2965   1.2461   0.3143   9.5581   1.5510   10.835   1.4504 -1.276578 2.123472 
1 1 1   35   14    3 o   5.3822   1.4691   0.2489   0.2261   0.1634   0.3116   0.3439   0.3287   4.9447   2.0087   5.8197   2.1444 -0.8750644 2.938219 
1 1 1   35   14    4 o   10.745   0.9990   1.2214   0.2145   1.1567   0.2967   1.2922   0.3105   10.445   1.4203   11.046   1.4053 -0.6013269 1.998027 
1 1 1   35   14    5 o   5.0599   1.3893   0.2159   0.2027   0.2681   0.2822   0.1602   0.2914   5.2947   1.9799   4.8252   1.9495 0.4695220 2.778646 
1 1 1   35   14    6 o   8.8998   1.1880   0.8872   0.2036   0.9698   0.2711   0.7805   0.3082   9.5552   1.4187   8.2444   1.9060 1.310802 2.376067 
1 1 1   35   14    7 f   11.558   0.8768   1.3985   0.2019   1.3750   0.2731   1.4268   0.2999   11.473   1.1903   11.644   1.2878 -0.1715517 1.753635 
1 1 1   35   14    8 o   5.0163   1.3619   0.2163   0.1952   0.3017   0.2748   0.1294   0.2773   5.4277   1.9646   4.6050   1.8867 0.8227091 2.723866 
1 1 1   35   14    9 o   9.9850   1.0122   1.0646   0.2016   0.9697   0.2824   1.1632   0.2879   9.5069   1.4853   10.463   1.3755 -0.9562578 2.024378 
1 1 1   35   14   10 o   5.8156   1.4326   0.3335   0.2112   0.5582   0.3234   0.1662   0.2790   6.8717   2.1323   4.7595   1.9139 2.112182 2.865217 
1 1 1   35   14   11 o   5.1601   1.3646   0.2587   0.1907   0.2993   0.2698   0.2181   0.2697   5.3716   1.9463   4.9486   1.9132 0.4230394 2.729221 
1 1 1   35   14   12 o   4.3457   1.2691   0.1001   0.1806   0.0316   0.2522   0.1723   0.2587   4.0223   1.7315   4.6692   1.8559 -0.6468487 2.538186 
1 1 1   35   14   13 o   4.3673   1.3078   0.0823   0.1933   0.0831   0.2457   0.0810   0.3131   4.1814   1.7503   4.5532   1.9436 -0.3717628 2.615562 
1 1 1   35   14   14 o   5.9472   1.3033   0.4114   0.1729   0.4723   0.2383   0.3435   0.2513   6.3596   1.7952   5.5347   1.8899 0.8248825 2.606597 
1 1 1   35   14   15 o   3.9404   1.1968   0.0288   0.1728   0.1130   0.2378  -0.0653   0.2515   4.2416   1.7440   3.6393   1.6395 0.6023347 2.393658 
1 1 1   35   14   16 o   9.6016   0.8858   0.9869   0.1701   0.9777   0.2415   0.9959   0.2396   9.5517   1.2639   9.6514   1.2415 -0.9963131E-01 1.771649 
1 1 1   35   14   17 o   4.1404   1.2089   0.1048   0.1634   0.1456   0.2286   0.0621   0.2336   4.3177   1.7340   3.9631   1.6849 0.3545675 2.417783 
1 1 1   35   14   18 o   8.8242   0.9268   0.8440   0.1631   0.8284   0.2215   0.8625   0.2409   8.7593   1.2646   8.8891   1.3552 -0.1298161 1.853546 
1 1 1   35   14   19 o   4.2076   1.1620   0.1242   0.1544   0.2775   0.2102  -0.0559   0.2277   4.9659   1.7257   3.4493   1.5567 1.516621 2.324079 
1 1 1   35   14   20 o   13.079   0.5763   1.7691   0.1501   1.7261   0.2022   1.8220   0.2241   12.920   0.7825   13.237   0.8463 -0.3173447 1.152623 
1 1 1   35   14   21 o   14.004   0.5219   2.0292   0.1457   2.1151   0.2012   1.9344   0.2113   14.338   0.7017   13.671   0.7727 0.6669836 1.043706 
1 1 1   35   14   22 o   4.3177   1.1548   0.1783   0.1390   0.1058   0.1885   0.2647   0.2058   3.8221   1.5590   4.8132   1.7041 -0.9911301 2.309626 
1 1 1   35   14   23 o   3.0536   0.9820  -0.0794   0.1347   0.0142   0.1836  -0.1885   0.1981   3.3382   1.4575   2.7689   1.3165 0.5693293 1.964034 
1 1 1   35   14   24 o   4.0395   1.1039   0.1593   0.1265   0.1663   0.1731   0.1513   0.1854   4.0602   1.5426   4.0187   1.5794 0.4156303E-01 2.207714 
1 1 1   35   14   25 o   3.9770   1.0919   0.1554   0.1241   0.1442   0.1685   0.1686   0.1835   3.8741   1.5092   4.0799   1.5782 -0.2058096 2.183713 
1 1 1   35   14   26 o   11.896   0.5465   1.4714   0.1281   1.5752   0.2016   1.4010   0.1659   12.204   0.8260   11.588   0.7159 0.6157093 1.093055 
1 1 1   35   14   27 o   8.3542   0.6602   0.7584   0.1096   0.8342   0.1536   0.6795   0.1566   8.8236   0.8701   7.8847   0.9931 0.9389448 1.320381 
1 1 1   35   14   28 o   2.9050   0.9045   0.0108   0.1024   0.0230   0.1419  -0.0024   0.1478   2.9422   1.2830   2.8679   1.2754 0.7433367E-01 1.809040 
1 1 1   35   14   29 o   3.2783   0.9634   0.0691   0.1071  -0.0073   0.1457   0.1588   0.1579   2.8002   1.2552   3.7564   1.4618 -0.9561918 1.926749 
1 1 1   35   14   30 o   5.7632   0.8846   0.4066   0.0990   0.4131   0.1393   0.3999   0.1409   5.8262   1.2331   5.7002   1.2687 0.1259398 1.769198 
1 1 1   35   14   31 o   7.3688   0.6258   0.5953   0.0920   0.5405   0.1280   0.6540   0.1323   6.9955   0.9148   7.7421   0.8543 -0.7466564 1.251696 
1 1 1   35   14   32 o   5.6938   0.7738   0.3795   0.0858   0.4091   0.1172   0.3455   0.1258   6.0515   0.9687   5.3360   1.2068 0.7154431 1.547525 
1 1 1   35   14   33 o   4.4151   0.8983   0.2369   0.0840   0.3032   0.1274   0.1859   0.1118   4.9339   1.2804   3.8962   1.2602 1.037749 1.796553 
1 1 1   35   14   34 o   3.6416   0.8482   0.1199   0.0827   0.2893   0.1270  -0.0047   0.1089   4.8076   1.2926   2.4756   1.0985 2.332032 1.696365 
1 1 1   35   14   35 f   5.9726   0.6340   0.4037   0.0714   0.3518   0.1102   0.4412   0.0937   5.5122   1.0378   6.4330   0.7284 -0.9208164 1.267947 
1 1 1   35   14   36 o   6.8563   0.4937   0.5029   0.0670   0.5473   0.0915   0.4517   0.0983   7.2196   0.6339   6.4930   0.7570 0.7265816 0.9873856 
1 1 1   35   14   37 o   2.7633   0.7838   0.0605   0.0655   0.0474   0.0869   0.0777   0.0998   2.5979   1.0588   2.9286   1.1561 -0.3306971 1.567698 
1 1 1   35   14   38 o   7.3154   0.3736   0.5537   0.0547   0.5484   0.0768   0.5592   0.0778   7.2799   0.5275   7.3509   0.5292 -0.7093287E-01 0.7472129 
1 1 1   35   14   39 o   3.0378   0.7454   0.1010   0.0556   0.1138   0.0794   0.0886   0.0778   3.1715   1.0621   2.9040   1.0461 0.2674816 1.490750 
1 1 1   35   14   40 o   2.2263   0.6528  -0.0282   0.0586  -0.1689   0.0876   0.0857   0.0788   1.5737   0.7751   2.8790   1.0507 -1.305303 1.305674 
1 1 1   35   14   41 o   2.4093   0.6661   0.0324   0.0508   0.0906   0.0717  -0.0264   0.0721   2.8975   1.0080   1.9211   0.8710 0.9763480 1.332175 
1 1 1   35   14   42 o   2.4090   0.6695  -0.0041   0.0530  -0.0796   0.0673   0.1189   0.0859   1.5797   0.7559   3.2383   1.1052 -1.658551 1.338928 
1 1 1   35   14   43 o   3.3800   0.6476   0.1352   0.0462   0.1648   0.0600   0.0918   0.0726   3.8462   0.8055   2.9138   1.0144 0.9323878 1.295272 
1 1 1   35   14   44 o   2.3157   0.6284   0.0415   0.0420   0.0158   0.0583   0.0692   0.0606   2.0302   0.8513   2.6012   0.9245 -0.5710692 1.256719 
1 1 1   35   15    0 o   16.529   0.6682   2.8048   0.3103   2.8048   0.3103   2.8048   0.3103   16.529   0.9450   16.529   0.9450 0.000000 0.000000 
1 1 1   35   15    1 o   6.4599   1.4125   0.4843   0.2083   0.6508   0.2972   0.3235   0.2921   7.3969   1.9722   5.5229   2.0227 1.874025 2.825050 
1 1 1   35   15    2 f   10.952   0.8340   1.2669   0.1805   1.5123   0.2590   1.0354   0.2516   12.032   1.0763   9.8716   1.2743 2.160598 1.668058 
1 1 1   35   15    3 o   10.605   0.8787   1.1942   0.1854   1.3367   0.2636   1.0548   0.2608   11.266   1.1697   9.9435   1.3115 1.322491 1.757339 
1 1 1   35   15    4 o   8.9460   0.9832   0.8611   0.1759   0.8563   0.2460   0.8661   0.2515   8.9260   1.3781   8.9660   1.4027 -0.4001522E-01 1.966424 
1 1 1   35   15    5 o   7.4941   1.1888   0.6449   0.1737   0.6479   0.2377   0.6414   0.2544   7.5430   1.6221   7.4451   1.7382 0.9784555E-01 2.377518 
1 1 1   35   15    6 o   10.201   0.8292   1.0979   0.1691   1.0661   0.2343   1.1324   0.2442   10.050   1.1658   10.351   1.1794 -0.3012486 1.658333 
1 1 1   35   15    7 o   6.7099   1.1915   0.5348   0.1659   0.6980   0.2263   0.3452   0.2440   7.8983   1.4871   5.5215   1.8621 2.376835 2.383076 
1 1 1   35   15    8 o   9.6194   0.8623   0.9984   0.1623   1.2027   0.2270   0.7850   0.2320   10.711   1.0598   8.5275   1.3605 2.183764 1.724584 
1 1 1   35   15    9 o   4.7519   1.2371   0.2100   0.1632   0.3462   0.2297   0.0711   0.2319   5.4947   1.8067   4.0091   1.6903 1.485560 2.474151 
1 1 1   35   15   10 o   9.3453   0.8827   0.9354   0.1639   1.0752   0.2356   0.8043   0.2280   10.059   1.1711   8.6313   1.3210 1.428007 1.765324 
1 1 1   35   15   11 o   4.0446   1.1771   0.0950   0.1547   0.0339   0.2147   0.1609   0.2230   3.7205   1.5995   4.3686   1.7274 -0.6481707 2.354205 
1 1 1   35   15   12 o   6.3196   1.1577   0.4658   0.1493   0.3688   0.2074   0.5703   0.2152   5.6115   1.7010   7.0278   1.5708 -1.416304 2.315310 
1 1 1   35   15   13 o   5.5818   1.2421   0.3583   0.1551   0.2852   0.2066   0.4528   0.2349   5.0249   1.7136   6.1387   1.7985 -1.113746 2.484136 
1 1 1   35   15   14 o   5.3072   1.1890   0.3222   0.1445   0.2340   0.1987   0.4213   0.2107   4.6646   1.6723   5.9498   1.6906 -1.285285 2.377972 
1 1 1   35   15   15 o   9.8589   0.7208   1.0259   0.1420   0.9953   0.1953   1.0603   0.2067   9.7100   1.0056   10.008   1.0329 -0.2977476 1.441567 
1 1 1   35   15   16 o   3.1075   1.0079  -0.0951   0.1430  -0.0437   0.1994  -0.1496   0.2053   3.2561   1.4637   2.9590   1.3859 0.2970526 2.015732 
1 1 1   35   15   17 o   7.4169   0.9634   0.6217   0.1390   0.7016   0.1956   0.5401   0.1976   8.0277   1.2182   6.8062   1.4927 1.221558 1.926718 
1 1 1   35   15   18 o   10.118   0.6741   1.0797   0.1359   0.9633   0.1883   1.2063   0.1963   9.5289   0.9882   10.706   0.9170 -1.177383 1.348105 
1 1 1   35   15   19 o   8.7756   0.7445   0.8242   0.1305   0.7733   0.1807   0.8798   0.1887   8.4858   1.0646   9.0654   1.0409 -0.5795507 1.488951 
1 1 1   35   15   20 o   3.0903   0.9816  -0.0390   0.1275   0.0046   0.1786  -0.0843   0.1820   3.2472   1.4273   2.9334   1.3479 0.3138075 1.963165 
1 1 1   35   15   21 o   6.1311   1.0284   0.4475   0.1247   0.3876   0.1735   0.5116   0.1794   5.6642   1.5052   6.5979   1.4017 -0.9336958 2.056803 
1 1 1   35   15   22 o   7.5337   0.7950   0.6241   0.1195   0.5701   0.1659   0.6823   0.1724   7.1761   1.1556   7.8912   1.0922 -0.7151179 1.590064 
1 1 1   35   15   23 o   5.8828   0.9959   0.4205   0.1164   0.4914   0.1649   0.3500   0.1644   6.4499   1.3240   5.3157   1.4880 1.134164 1.991789 
1 1 1   35   15   24 o   8.8731   0.6414   0.8509   0.1136   0.8693   0.1578   0.8311   0.1638   8.9940   0.8772   8.7522   0.9359 0.2418909 1.282725 
1 1 1   35   15   25 o   8.2997   0.7006   0.7629   0.1153   0.6529   0.1620   0.8757   0.1641   7.6342   1.0608   8.9652   0.9153 -1.330962 1.401118 
1 1 1   35   15   26 o   3.9114   1.0127   0.1834   0.1048   0.2229   0.1465   0.1421   0.1500   4.1975   1.4426   3.6253   1.4217 0.5721345 2.025412 
1 1 1   35   15   27 o   4.8339   0.9588   0.2989   0.0987   0.3671   0.1396   0.2307   0.1397   5.4261   1.3009   4.2416   1.4089 1.184557 1.917664 
1 1 1   35   15   28 o   4.1306   0.9795   0.2173   0.0990   0.2712   0.1327   0.1498   0.1485   4.6141   1.3519   3.6470   1.4178 0.9670947 1.959035 
1 1 1   35   15   29 o   2.9425   0.8675   0.0373   0.0905  -0.0547   0.1276   0.1304   0.1284   2.4300   1.1214   3.4549   1.3239 -1.024904 1.734984 
1 1 1   35   15   30 o   8.1296   0.5113   0.7043   0.0831   0.7166   0.1166   0.6915   0.1185   8.2113   0.7097   8.0479   0.7362 0.1633329 1.022601 
1 1 1   35   15   31 o   6.8352   0.5940   0.5098   0.0809   0.4812   0.1170   0.5359   0.1119   6.6220   0.8837   7.0485   0.7941 -0.4265027 1.188069 
1 1 1   35   15   32 o   3.4895   0.9085   0.1315   0.0856   0.1922   0.1253   0.0783   0.1173   3.9399   1.3347   3.0390   1.2330 0.9008963 1.817092 
1 1 1   35   15   33 o   3.0879   0.8854   0.0816   0.0860   0.0522   0.1284   0.1057   0.1159   2.9496   1.2513   3.2263   1.2531 -0.2767127 1.770829 
1 1 1   35   15   34 o   2.8656   0.8382   0.0409   0.0836  -0.0430   0.1208   0.1178   0.1158   2.4128   1.1043   3.3184   1.2613 -0.9056141 1.676401 
1 1 1   35   15   35 o   4.2057   0.8547   0.2189   0.0787   0.1534   0.1149   0.2768   0.1081   3.6051   1.2736   4.8063   1.1402 -1.201184 1.709373 
1 1 1   35   15   36 f   5.9593   0.6554   0.3932   0.0781   0.3974   0.1108   0.3890   0.1101   5.9925   0.9243   5.9261   0.9293 0.6639957E-01 1.310761 
1 1 1   35   15   37 o   3.0144   0.8184   0.0804   0.0704   0.1351   0.1071   0.0389   0.0934   3.4356   1.2284   2.5931   1.0817 0.8425217 1.636777 
1 1 1   35   15   38 o   3.3329   0.7666   0.1233   0.0619   0.1824   0.0882   0.0657   0.0870   3.9196   1.0873   2.7463   1.0809 1.173218 1.533168 
1 1 1   35   15   39 o   2.6412   0.7308   0.0574   0.0574   0.0265   0.0837   0.0848   0.0787   2.4124   1.0164   2.8700   1.0504 -0.4575603 1.461626 
1 1 1   35   15   40 o   4.8111   0.5258   0.2474   0.0506   0.2513   0.0716   0.2436   0.0715   4.8510   0.7381   4.7712   0.7489 0.7983589E-01 1.051510 
1 1 1   35   15   41 o   2.9913   0.6513   0.0989   0.0481   0.1527   0.0638   0.0284   0.0730   3.6682   0.8799   2.3144   0.9605 1.353758 1.302639 
1 1 1   35   15   42 o   2.5331   0.6379   0.0641   0.0415   0.0831   0.0566   0.0422   0.0611   2.7555   0.8973   2.3107   0.9070 0.4448388 1.275835 
1 1 1   35   16    0 o   8.8027   0.9797   0.8510   0.2297   0.8510   0.2297   0.8510   0.2297   8.8027   1.3855   8.8027   1.3855 0.000000 0.000000 
1 1 1   35   16    1 f   4.0439   1.2269   0.0614   0.1774   0.0324   0.2693   0.0835   0.2357   4.0419   1.7648   4.0459   1.7050 -0.4072666E-02 2.453854 
1 1 1   35   16    2 o   3.8810   1.1636   0.0454   0.1597   0.1524   0.2335  -0.0488   0.2189   4.3486   1.7500   3.4134   1.5342 0.9351780 2.327248 
1 1 1   35   16    3 o   4.1295   1.2098   0.1085   0.1639   0.0754   0.2445   0.1355   0.2209   4.0578   1.7244   4.2012   1.6974 -0.1433778 2.419647 
1 1 1   35   16    4 o   6.1519   1.2406   0.4511   0.1625   0.3544   0.2256   0.5555   0.2344   5.4808   1.7905   6.8230   1.7177 -1.342195 2.481192 
1 1 1   35   16    5 o   5.2393   1.1977   0.2997   0.1520   0.4717   0.2224   0.1492   0.2081   6.2767   1.7210   4.2019   1.6663 2.074810 2.395499 
1 1 1   35   16    6 o   5.1284   1.1582   0.2906   0.1468   0.4581   0.2055   0.1161   0.2097   6.2228   1.6310   4.0341   1.6447 2.188653 2.316335 
1 1 1   35   16    7 o   12.909   0.5709   1.7192   0.1471   1.6188   0.2004   1.8365   0.2166   12.506   0.8011   13.313   0.8135 -0.8073406 1.141741 
1 1 1   35   16    8 o   6.7189   1.0800   0.5239   0.1417   0.4897   0.1937   0.5633   0.2079   6.4835   1.5191   6.9543   1.5356 -0.4707937 2.160001 
1 1 1   35   16    9 o   3.7796   1.1126   0.0817   0.1399   0.1081   0.1945   0.0535   0.2013   3.8902   1.5846   3.6689   1.5621 0.2213538 2.225114 
1 1 1   35   16   10 o   9.4559   0.7396   0.9609   0.1379   1.1066   0.1922   0.8061   0.1981   10.259   0.9367   8.6526   1.1447 1.606603 1.479122 
1 1 1   35   16   11 o   6.7903   1.0526   0.5377   0.1388   0.5323   0.2028   0.5424   0.1904   6.7253   1.5402   6.8553   1.4352 -0.1300335 2.105255 
1 1 1   35   16   12 o   10.299   0.6510   1.1202   0.1335   1.2052   0.1861   1.0300   0.1917   10.732   0.8670   9.8653   0.9715 0.8666716 1.302095 
1 1 1   35   16   13 o   10.182   0.6529   1.0961   0.1318   0.9277   0.1848   1.2701   0.1879   9.3455   0.9889   11.018   0.8526 -1.672536 1.305733 
1 1 1   35   16   14 o   4.0252   1.1250   0.1310   0.1332   0.0705   0.1725   0.2202   0.2094   3.5245   1.4704   4.5259   1.7031 -1.001433 2.250025 
1 1 1   35   16   15 o   2.9814   0.9528  -0.0500   0.1223  -0.0241   0.1695  -0.0782   0.1766   3.0535   1.3618   2.9093   1.3331 0.1441126 1.905656 
1 1 1   35   16   16 o   3.8132   1.0608   0.1309   0.1186   0.1140   0.1644   0.1492   0.1713   3.6914   1.4755   3.9351   1.5243 -0.2437246 2.121505 
1 1 1   35   16   17 o   3.3210   0.9936   0.0533   0.1139   0.0438   0.1572   0.0638   0.1651   3.2414   1.3802   3.4005   1.4297 -0.1590540 1.987157 
1 1 1   35   16   18 o   5.4138   1.0137   0.3540   0.1113   0.3418   0.1525   0.3679   0.1630   5.3272   1.4091   5.5004   1.4577 -0.1732349 2.027447 
1 1 1   35   16   19 o   3.0256   0.9343   0.0139   0.1073  -0.0099   0.1481   0.0402   0.1556   2.8773   1.2783   3.1739   1.3630 -0.2965872 1.868672 
1 1 1   35   16   20 o   8.7451   0.5856   0.8175   0.1021   0.8598   0.1414   0.7715   0.1474   9.0094   0.7850   8.4807   0.8691 0.5287228 1.171127 
1 1 1   35   16   21 o   4.0972   0.9899   0.1982   0.1013   0.2721   0.1426   0.1227   0.1441   4.6674   1.4094   3.5270   1.3903 1.140406 1.979737 
1 1 1   35   16   22 o   4.6475   0.9580   0.2720   0.0965   0.3253   0.1340   0.2147   0.1389   5.1377   1.3023   4.1572   1.4053 0.9805441 1.915920 
1 1 1   35   16   23 o   5.1857   0.8950   0.3341   0.0937   0.2516   0.1319   0.4184   0.1333   4.4451   1.3581   5.9263   1.1660 -1.481230 1.789931 
1 1 1   35   16   24 o   3.1567   0.9175   0.0831   0.0929   0.0754   0.1275   0.0919   0.1356   3.0838   1.2738   3.2296   1.3208 -0.1458879 1.834943 
1 1 1   35   16   25 f   7.5439   0.5999   0.6217   0.0900   0.5517   0.1272   0.6919   0.1274   7.0795   0.8984   8.0084   0.7952 -0.9288974 1.199781 
1 1 1   35   16   26 o   3.1597   0.9007   0.0900   0.0878   0.1076   0.1226   0.0715   0.1258   3.2704   1.2847   3.0490   1.2628 0.2213330 1.801446 
1 1 1   35   16   27 o   4.1277   0.9100   0.2114   0.0834   0.1903   0.1165   0.2335   0.1195   3.9309   1.2867   4.3245   1.2871 -0.3935249 1.819948 
1 1 1   35   16   28 o   7.7281   0.5199   0.6358   0.0802   0.6048   0.1099   0.6711   0.1174   7.5308   0.7299   7.9254   0.7404 -0.3946242 1.039728 
1 1 1   35   16   29 o   4.9918   0.7931   0.3034   0.0804   0.3960   0.1101   0.1979   0.1176   5.9848   0.9201   3.9988   1.2920 1.985989 1.586149 
1 1 1   35   16   30 o   4.7478   0.8278   0.2723   0.0782   0.2618   0.1087   0.2837   0.1126   4.6515   1.1686   4.8442   1.1728 -0.1927171 1.655666 
1 1 1   35   16   31 o   3.4671   0.8862   0.1377   0.0790   0.1430   0.1096   0.1321   0.1140   3.5079   1.2436   3.4263   1.2628 0.8157372E-01 1.772364 
1 1 1   35   16   32 o   4.3198   0.8308   0.2260   0.0737   0.2121   0.1019   0.2413   0.1066   4.1819   1.1717   4.4577   1.1782 -0.2757926 1.661587 
1 1 1   35   16   33 o   3.4308   0.8359   0.1363   0.0701   0.1571   0.0963   0.1129   0.1022   3.6322   1.1693   3.2293   1.1949 0.4028997 1.671835 
1 1 1   35   16   34 o   2.5041   0.7802   0.0022   0.0757  -0.0076   0.1018   0.0144   0.1134   2.3876   1.0604   2.6206   1.1448 -0.2329571 1.560409 
1 1 1   35   16   35 o   5.0487   0.6908   0.2916   0.0672   0.2867   0.0929   0.2969   0.0974   5.0142   0.9602   5.0832   0.9933 -0.6896448E-01 1.381565 
1 1 1   35   16   36 o   3.7241   0.7616   0.1634   0.0615   0.1203   0.0869   0.2066   0.0871   3.2544   1.1115   4.1939   1.0415 -0.9395757 1.523208 
1 1 1   35   16   37 o   2.3522   0.7059   0.0209   0.0579   0.0317   0.0786   0.0081   0.0855   2.3992   0.9962   2.3052   1.0004 0.9407830E-01 1.411773 
1 1 1   35   16   38 o   4.1447   0.6610   0.1910   0.0540   0.1339   0.0714   0.2673   0.0825   3.4043   0.9895   4.8852   0.8766 -1.480949 1.321974 
1 1 1   35   16   39 o   1.9252   0.6134  -0.0300   0.0511   0.0055   0.0724  -0.0653   0.0722   2.1328   0.9231   1.7177   0.8081 0.4151033 1.226810 
1 1 1   35   16   40 o   1.7685   0.5658  -0.0254   0.0432  -0.0118   0.0615  -0.0387   0.0607   1.8604   0.8256   1.6766   0.7737 0.1838232 1.131505 
1 1 1   35   17    0 o   3.0023   1.2834   0.1221   0.1956   0.1221   0.1956   0.1221   0.1956   3.0023   1.8150   3.0023   1.8150 0.000000 0.000000 
1 1 1   35   17    1 o   6.6908   0.9717   0.5117   0.1279   0.4028   0.1790   0.6255   0.1830   5.8206   1.5208   7.5611   1.2099 -1.740442 1.943364 
1 1 1   35   17    2 o   3.9000   1.1050   0.1199   0.1336   0.0541   0.1938   0.1795   0.1844   3.5894   1.5306   4.2106   1.5943 -0.6212327 2.210057 
1 1 1   35   17    3 o   4.0644   1.1301   0.1444   0.1371   0.0776   0.1947   0.2101   0.1930   3.7035   1.5546   4.4252   1.6407 -0.7216401 2.260256 
1 1 1   35   17    4 o   6.9210   0.9776   0.5502   0.1324   0.4927   0.1925   0.6019   0.1824   6.4434   1.5175   7.3985   1.2328 -0.9551806 1.955122 
1 1 1   35   17    5 o   3.7287   1.1049   0.0790   0.1392   0.1185   0.2009   0.0425   0.1930   3.9336   1.6079   3.5239   1.5158 0.4097283 2.209751 
1 1 1   35   17    6 o   13.403   0.5270   1.8640   0.1412   1.9111   0.1995   1.8167   0.1999   13.580   0.7347   13.227   0.7558 0.3528557 1.054073 
1 1 1   35   17    7 o   16.405   0.4417   2.7674   0.1447   2.8794   0.2018   2.6489   0.2075   16.762   0.6020   16.047   0.6466 0.7146053 0.8834208 
1 1 1   35   17    8 o   10.093   0.6644   1.0873   0.1332   1.0127   0.1950   1.1526   0.1825   9.7265   1.0025   10.460   0.8722 -0.7339401 1.328771 
1 1 1   35   17    9 o   11.865   0.5192   1.4605   0.1230   1.3595   0.1709   1.5693   0.1773   11.432   0.7473   12.299   0.7209 -0.8670311 1.038306 
1 1 1   35   17   10 o   4.2607   1.0878   0.2024   0.1190   0.2071   0.1659   0.1975   0.1710   4.2874   1.5288   4.2339   1.5479 0.5359936E-01 2.175568 
1 1 1   35   17   11 o   2.8389   0.9181  -0.0700   0.1181  -0.0202   0.1665  -0.1203   0.1676   3.0165   1.3473   2.6614   1.2475 0.3551319 1.836172 
1 1 1   35   17   12 o   9.3486   0.6279   0.9317   0.1163   0.7848   0.1624   1.0866   0.1668   8.5495   0.9498   10.148   0.8217 -1.598102 1.255880 
1 1 1   35   17   13 o   3.2383   0.9534   0.0212   0.1123   0.1631   0.1583  -0.1228   0.1594   3.9154   1.4788   2.5611   1.2038 1.354264 1.906778 
1 1 1   35   17   14 o   4.8349   1.0247   0.2851   0.1088   0.2206   0.1507   0.3553   0.1571   4.2942   1.4637   5.3757   1.4343 -1.081583 2.049301 
1 1 1   35   17   15 o   4.7419   1.0450   0.2780   0.1092   0.2497   0.1459   0.3139   0.1646   4.5048   1.4378   4.9790   1.5167 -0.4741788 2.089912 
1 1 1   35   17   16 o   3.8579   0.9924   0.1573   0.1037   0.0718   0.1423   0.2539   0.1513   3.2124   1.3375   4.5034   1.4663 -1.291027 1.984702 
1 1 1   35   17   17 o   8.4951   0.5841   0.7751   0.0992   0.7584   0.1378   0.7932   0.1430   8.4047   0.8195   8.5856   0.8326 -0.1808929 1.168239 
1 1 1   35   17   18 o   2.7216   0.8583  -0.0165   0.0967  -0.0801   0.1351   0.0503   0.1385   2.4165   1.1299   3.0267   1.2923 -0.6102388 1.716603 
1 1 1   35   17   19 o   4.4816   0.9103   0.2444   0.0948   0.1122   0.1316   0.3870   0.1367   3.3416   1.3251   5.6216   1.2484 -2.279985 1.820554 
1 1 1   35   17   20 o   2.6349   0.8324  -0.0190   0.0915  -0.0808   0.1273   0.0471   0.1316   2.3258   1.0897   2.9440   1.2585 -0.6182363 1.664705 
1 1 1   35   17   21 o   6.1849   0.7169   0.4355   0.0863   0.3874   0.1210   0.4853   0.1231   5.7516   1.0911   6.6182   0.9303 -0.8666067 1.433848 
1 1 1   35   17   22 o   2.5650   0.8087  -0.0065   0.0842  -0.0176   0.1175   0.0053   0.1207   2.4931   1.1220   2.6369   1.1649 -0.1437781 1.617404 
1 1 1   35   17   23 o   2.4327   0.7790  -0.0303   0.0822  -0.0620   0.1157   0.0020   0.1168   2.2801   1.0581   2.5853   1.1436 -0.3052597 1.558018 
1 1 1   35   17   24 o   3.0156   0.8555   0.0758   0.0806   0.0300   0.1175   0.1164   0.1107   2.7419   1.1811   3.2894   1.2381 -0.5474982 1.711090 
1 1 1   35   17   25 o   4.6216   0.7965   0.2554   0.0737   0.2058   0.1027   0.3078   0.1057   4.1142   1.1843   5.1289   1.0655 -1.014713 1.593085 
1 1 1   35   17   26 o   5.7746   0.6683   0.3834   0.0727   0.4775   0.1009   0.2813   0.1050   6.6768   0.7553   4.8725   1.1028 1.804218 1.336681 
1 1 1   35   17   27 f   2.7170   0.8094   0.0375   0.0758   0.0068   0.1061   0.0695   0.1084   2.5109   1.1019   2.9231   1.1858 -0.4122219 1.618737 
1 1 1   35   17   28 o   3.4625   0.8517   0.1373   0.0730   0.1065   0.1019   0.1697   0.1046   3.1741   1.1892   3.7510   1.2194 -0.5769055 1.703303 
1 1 1   35   17   29 o   3.9594   0.8033   0.1894   0.0685   0.2296   0.0948   0.1453   0.0992   4.4023   1.0825   3.5166   1.1873 0.8856950 1.606687 
1 1 1   35   17   30 o   2.7423   0.7988   0.0522   0.0707   0.0533   0.0994   0.0512   0.1005   2.7453   1.1282   2.7393   1.1313 0.6010771E-02 1.597684 
1 1 1   35   17   31 o   3.1615   0.7600   0.1034   0.0627   0.1730   0.0882   0.0323   0.0892   3.8157   1.0969   2.5073   1.0521 1.308417 1.519960 
1 1 1   35   17   32 o   5.0413   0.6232   0.2861   0.0593   0.1738   0.0815   0.4120   0.0863   3.8474   1.0364   6.2352   0.6922 -2.387779 1.246338 
1 1 1   35   17   33 f   3.4176   0.7369   0.1360   0.0562   0.1664   0.0778   0.1027   0.0814   3.7753   1.0105   3.0598   1.0728 0.7154472 1.473765 
1 1 1   35   17   34 o   2.9600   0.6865   0.0846   0.0547   0.1642   0.0756  -0.0030   0.0792   3.7591   0.9910   2.1609   0.9503 1.598197 1.372998 
1 1 1   35   17   35 o   2.5146   0.7087   0.0489   0.0537   0.0561   0.0755   0.0414   0.0765   2.5742   1.0087   2.4551   0.9959 0.1190920 1.417472 
1 1 1   35   17   36 o   2.3369   0.6654   0.0379   0.0477   0.0385   0.0656   0.0372   0.0696   2.3224   0.9304   2.3514   0.9516 -0.2904367E-01 1.330879 
1 1 1   35   17   37 o   2.7104   0.6804   0.0748   0.0474   0.0998   0.0656   0.0473   0.0687   2.9868   0.9649   2.4340   0.9596 0.5527954 1.360861 
1 1 1   35   17   38 o   2.9579   0.6561   0.0985   0.0442   0.1192   0.0594   0.0728   0.0662   3.2396   0.8900   2.6762   0.9644 0.5634103 1.312264 
1 1 1   35   18    0 o   4.5491   1.2565   0.3102   0.1538   0.3102   0.1538   0.3102   0.1538   4.5491   1.7770   4.5491   1.7770 0.000000 0.000000 
1 1 1   35   18    1 o   11.806   0.4947   1.4530   0.1159   1.4440   0.1544   1.4646   0.1753   11.795   0.6547   11.817   0.7418 -0.2240849E-01 0.9893371 
1 1 1   35   18    2 o   9.7560   0.5605   1.0048   0.1093   0.9950   0.1516   1.0155   0.1577   9.7142   0.7805   9.7977   0.8048 -0.8349514E-01 1.121066 
1 1 1   35   18    3 o   5.8943   0.9424   0.4149   0.1087   0.3901   0.1537   0.4398   0.1537   5.6894   1.3659   6.0992   1.2987 -0.4098220 1.884769 
1 1 1   35   18    4 f   9.3080   0.5980   0.9257   0.1105   0.7988   0.1555   1.0551   0.1570   8.6225   0.9018   9.9935   0.7857 -1.371037 1.196023 
1 1 1   35   18    5 o   7.2485   0.7985   0.5917   0.1125   0.6734   0.1625   0.5163   0.1560   7.8223   1.0384   6.6747   1.2134 1.147618 1.597042 
1 1 1   35   18    6 o   7.6639   0.7345   0.6499   0.1119   0.5838   0.1595   0.7141   0.1571   7.2330   1.1027   8.0948   0.9705 -0.8618112 1.468915 
1 1 1   35   18    7 o   3.3050   0.9869   0.0608   0.1142   0.1153   0.1594   0.0034   0.1636   3.5735   1.4428   3.0365   1.3470 0.5369923 1.973834 
1 1 1   35   18    8 o   3.5009   1.0071   0.1018   0.1131   0.1544   0.1565   0.0443   0.1635   3.7901   1.4590   3.2117   1.3885 0.5783837 2.014157 
1 1 1   35   18    9 o   4.6444   1.0556   0.2740   0.1113   0.2900   0.1578   0.2581   0.1571   4.7687   1.4917   4.5202   1.4941 0.2485089 2.111273 
1 1 1   35   18   10 o   5.4540   0.9820   0.3741   0.1091   0.2994   0.1552   0.4469   0.1532   4.8339   1.4728   6.0741   1.2992 -1.240201 1.963985 
1 1 1   35   18   11 o   3.1834   0.9516   0.0509   0.1071   0.1334   0.1548  -0.0250   0.1484   3.6081   1.4350   2.7587   1.2502 0.8493071 1.903229 
1 1 1   35   18   12 o   4.0971   1.0108   0.2085   0.1021   0.2328   0.1481   0.1865   0.1408   4.2741   1.4510   3.9201   1.4077 0.3540199 2.021621 
1 1 1   35   18   13 o   9.0981   0.5285   0.8855   0.0961   0.9293   0.1357   0.8414   0.1360   9.3402   0.7264   8.8560   0.7677 0.4842405 1.056926 
1 1 1   35   18   14 o   3.4105   0.9374   0.1189   0.0931   0.0755   0.1300   0.1646   0.1333   3.0992   1.2837   3.7219   1.3663 -0.6227331 1.874718 
1 1 1   35   18   15 o   4.8834   0.9364   0.2951   0.0949   0.2258   0.1270   0.3828   0.1428   4.2278   1.3403   5.5389   1.3081 -1.311085 1.872835 
1 1 1   35   18   16 o   5.6637   0.8113   0.3818   0.0887   0.3884   0.1239   0.3748   0.1271   5.7376   1.1200   5.5899   1.1739 0.1477084 1.622501 
1 1 1   35   18   17 o   3.2277   0.8873   0.0890   0.0874   0.0073   0.1219   0.1754   0.1254   2.6581   1.1731   3.7973   1.3316 -1.139185 1.774597 
1 1 1   35   18   18 o   6.1803   0.6976   0.4326   0.0840   0.4715   0.1188   0.3938   0.1187   6.5378   0.9087   5.8228   1.0588 0.7149906 1.395234 
1 1 1   35   18   19 o   3.9033   0.8732   0.1837   0.0792   0.2442   0.1120   0.1231   0.1121   4.4580   1.2209   3.3485   1.2488 1.109555 1.746458 
1 1 1   35   18   20 o   5.7853   0.7002   0.3800   0.0785   0.3245   0.1100   0.4377   0.1121   5.2582   1.0828   6.3125   0.8880 -1.054313 1.400348 
1 1 1   35   18   21 f   7.0100   0.5461   0.5258   0.0757   0.4287   0.1037   0.6363   0.1107   6.2860   0.8252   7.7340   0.7155 -1.447975 1.092159 
1 1 1   35   18   22 o   5.2278   0.7391   0.3181   0.0746   0.2900   0.1048   0.3468   0.1061   4.9593   1.0862   5.4963   1.0027 -0.5369844 1.478234 
1 1 1   35   18   23 o   3.4690   0.9178   0.1351   0.0859   0.1230   0.1305   0.1443   0.1141   3.4097   1.3282   3.5283   1.2670 -0.1185875 1.835535 
1 1 1   35   18   24 o   2.6832   0.8081   0.0333   0.0763   0.0437   0.1070   0.0226   0.1089   2.7400   1.1514   2.6264   1.1342 0.1136036 1.616204 
1 1 1   35   18   25 o   2.4858   0.7631  -0.0072   0.0746   0.0667   0.1052  -0.0820   0.1058   2.8815   1.1683   2.0901   0.9819 0.7913980 1.526158 
1 1 1   35   18   26 o   3.4137   0.8590   0.1314   0.0734   0.1170   0.0968   0.1509   0.1125   3.2478   1.1671   3.5795   1.2607 -0.3316822 1.718028 
1 1 1   35   18   27 o   4.7888   0.7050   0.2596   0.0669   0.1754   0.0906   0.3604   0.0992   3.8352   1.1149   5.7424   0.8633 -1.907104 1.410058 
1 1 1   35   18   28 o   2.5387   0.7515   0.0233   0.0656  -0.0227   0.0890   0.0781   0.0972   2.1621   0.9746   2.9154   1.1441 -0.7533178 1.502931 
1 1 1   35   18   29 o   2.6578   0.7336   0.0532   0.0587   0.1000   0.0845   0.0093   0.0817   3.0448   1.0905   2.2709   0.9817 0.7739251 1.467289 
1 1 1   35   18   30 o   3.1001   0.7317   0.1079   0.0532   0.1063   0.0733   0.1096   0.0774   3.0777   1.0210   3.1225   1.0485 -0.4478860E-01 1.463495 
1 1 1   35   18   31 o   1.9596   0.6267  -0.0272   0.0530  -0.0128   0.0741  -0.0423   0.0760   2.0314   0.9033   1.8878   0.8689 0.1435528 1.253372 
1 1 1   35   18   32 o   2.1216   0.6452   0.0057   0.0501  -0.0157   0.0714   0.0263   0.0702   1.9768   0.8827   2.2664   0.9413 -0.2895638 1.290401 
1 1 1   35   18   33 o   2.2622   0.6375   0.0295   0.0456   0.0663   0.0638  -0.0086   0.0650   2.5898   0.9460   1.9346   0.8549 0.6551485 1.275051 
1 1 1   35   18   34 o   3.5345   0.5760   0.1398   0.0419   0.1925   0.0591   0.0865   0.0595   4.2611   0.6940   2.8079   0.9196 1.453197 1.152071 
1 1 1   35   18   35 o   1.8837   0.5846  -0.0054   0.0424   0.0031   0.0576  -0.0153   0.0628   1.9129   0.8256   1.8546   0.8278 0.5829847E-01 1.169107 
1 1 1   35   18   36 o   1.8245   0.5797  -0.0279   0.0461  -0.0820   0.0715   0.0106   0.0604   1.6350   0.7815   2.0140   0.8564 -0.3790441 1.159426 
1 1 1   35   19    0 o   10.510   0.4510   1.1443   0.1330   1.1443   0.1330   1.1443   0.1330   10.510   0.6378   10.510   0.6378 0.000000 0.000000 
1 1 1   35   19    1 o   6.1501   0.7942   0.4454   0.0941   0.4537   0.1341   0.4374   0.1319   6.2084   1.1212   6.0917   1.1252 0.1166563 1.588444 
1 1 1   35   19    2 o   2.8405   0.8815   0.0213   0.0959   0.0224   0.1316   0.0200   0.1401   2.8138   1.2310   2.8672   1.2622 -0.5345941E-01 1.763090 
1 1 1   35   19    3 o   3.0265   0.8966   0.0520   0.0946  -0.0203   0.1345   0.1227   0.1331   2.6357   1.1925   3.4173   1.3393 -0.7815819 1.793256 
1 1 1   35   19    4 o   3.9629   0.9568   0.1911   0.0953   0.1145   0.1365   0.2641   0.1332   3.3774   1.3463   4.5485   1.3598 -1.171124 1.913544 
1 1 1   35   19    5 o   4.6304   0.9540   0.2730   0.0937   0.2762   0.1326   0.2698   0.1325   4.6584   1.3471   4.6024   1.3513 0.5595779E-01 1.908048 
1 1 1   35   19    6 o   7.7601   0.6052   0.6613   0.0929   0.7562   0.1305   0.5637   0.1323   8.3854   0.7779   7.1349   0.9272 1.250433 1.210307 
1 1 1   35   19    7 o   4.1908   0.9362   0.2217   0.0955   0.3104   0.1285   0.1123   0.1427   4.9931   1.2803   3.3885   1.3661 1.604576 1.872312 
1 1 1   35   19    8 o   3.1417   0.9023   0.0804   0.0908   0.1302   0.1278   0.0296   0.1291   3.4517   1.3214   2.8317   1.2291 0.6200061 1.804699 
1 1 1   35   19    9 o   6.3007   0.7603   0.4618   0.0921   0.3733   0.1304   0.5501   0.1303   5.5505   1.2080   7.0509   0.9237 -1.500334 1.520647 
1 1 1   35   19   10 o   5.5071   0.8225   0.3677   0.0903   0.2364   0.1278   0.4990   0.1277   4.3198   1.3402   6.6944   0.9540 -2.374535 1.645085 
1 1 1   35   19   11 o   4.8759   0.8838   0.2951   0.0896   0.2036   0.1258   0.3892   0.1275   4.0364   1.3371   5.7154   1.1560 -1.679039 1.767537 
1 1 1   35   19   12 o   5.5619   0.8348   0.3719   0.0901   0.4030   0.1280   0.3414   0.1268   5.8326   1.1378   5.2913   1.2218 0.5413098 1.669574 
1 1 1   35   19   13 o   5.1412   0.8438   0.3265   0.0905   0.1974   0.1304   0.4465   0.1257   3.9797   1.3614   6.3027   0.9975 -2.322919 1.687689 
1 1 1   35   19   14 o   4.3931   0.9125   0.2420   0.0862   0.2073   0.1233   0.2753   0.1206   4.0731   1.3238   4.7130   1.2562 -0.6399050 1.824975 
1 1 1   35   19   15 o   2.1155   0.7125  -0.1118   0.0831  -0.1229   0.1200  -0.1015   0.1151   2.1070   1.0084   2.1239   1.0068 -0.1691270E-01 1.424934 
1 1 1   35   19   16 o   4.1678   0.8916   0.2125   0.0800   0.1931   0.1059   0.2384   0.1223   3.9762   1.2174   4.3594   1.3031 -0.3831668 1.783267 
1 1 1   35   19   17 o   5.9059   0.6707   0.3875   0.0792   0.3772   0.1095   0.3988   0.1145   5.8291   0.9396   5.9826   0.9572 -0.1534915 1.341351 
1 1 1   35   19   18 o   8.3790   0.4497   0.7365   0.0751   0.6634   0.1043   0.8153   0.1083   7.9337   0.6575   8.8243   0.6138 -0.8905606 0.8994780 
1 1 1   35   19   19 o   3.8764   0.8610   0.1828   0.0748   0.2011   0.1041   0.1633   0.1075   4.0636   1.1992   3.6892   1.2358 0.3743610 1.722004 
1 1 1   35   19   20 o   9.1422   0.4036   0.8701   0.0737   0.8809   0.1030   0.8586   0.1056   9.2079   0.5594   9.0766   0.5819 0.1312485 0.8071446 
1 1 1   35   19   21 o   4.6075   0.8316   0.2587   0.0782   0.2028   0.1107   0.3144   0.1104   4.0579   1.2455   5.1571   1.1024 -1.099257 1.663272 
1 1 1   35   19   22 o   3.5864   0.8993   0.1455   0.0821   0.2006   0.1214   0.0990   0.1116   4.0171   1.3136   3.1557   1.2284 0.8613179 1.798506 
1 1 1   35   19   23 f   2.8594   0.7904   0.0479   0.0715  -0.0340   0.0971   0.1449   0.1056   2.1999   1.0013   3.5188   1.2232 -1.318859 1.580769 
1 1 1   35   19   24 o   2.7421   0.7886   0.0526   0.0683   0.0251   0.0930   0.0849   0.1007   2.4943   1.0617   2.9899   1.1663 -0.4955912 1.577220 
1 1 1   35   19   25 o   3.0341   0.7883   0.0932   0.0659   0.1369   0.0889   0.0400   0.0981   3.4273   1.1240   2.6410   1.1056 0.7863064 1.576609 
1 1 1   35   19   26 o   4.7371   0.6003   0.2496   0.0547   0.2409   0.0748   0.2596   0.0802   4.6546   0.8342   4.8196   0.8636 -0.1650243 1.200695 
1 1 1   35   19   27 o   3.1864   0.7250   0.1157   0.0524   0.1162   0.0723   0.1152   0.0759   3.1905   1.0118   3.1824   1.0387 0.8103848E-02 1.450031 
1 1 1   35   19   28 o   2.9483   0.7092   0.0954   0.0500   0.0952   0.0696   0.0956   0.0719   2.9428   0.9949   2.9537   1.0108 -0.1092219E-01 1.418304 
1 1 1   35   19   29 o   1.9415   0.6144  -0.0173   0.0492  -0.0203   0.0685  -0.0140   0.0706   1.9065   0.8575   1.9765   0.8802 -0.6998944E-01 1.228836 
1 1 1   35   19   30 o   2.8602   0.6703   0.0880   0.0455   0.0638   0.0633   0.1139   0.0654   2.5579   0.9410   3.1625   0.9549 -0.6046443 1.340607 
1 1 1   35   19   31 o   1.9212   0.5955  -0.0061   0.0440  -0.0209   0.0610   0.0100   0.0636   1.7902   0.8070   2.0522   0.8759 -0.2620217 1.190985 
1 1 1   35   19   32 o   2.2212   0.6090   0.0271   0.0419  -0.0187   0.0584   0.0759   0.0603   1.7635   0.7926   2.6790   0.9248 -0.9155817 1.217940 
1 1 1   35   19   33 o   1.9624   0.5874   0.0072   0.0406  -0.0137   0.0565   0.0296   0.0584   1.7675   0.7871   2.1574   0.8721 -0.3898680 1.174768 
1 1 1   35   20    0 o   2.2427   0.9781   0.0638   0.1185   0.0638   0.1185   0.0638   0.1185   2.2427   1.3833   2.2427   1.3833 0.000000 0.000000 
1 1 1   35   20    1 o   12.076   0.3491   1.5023   0.0843   1.5590   0.1201   1.4473   0.1183   12.305   0.4878   11.847   0.4994 0.4573240 0.6981521 
1 1 1   35   20    2 o   4.1783   0.8717   0.2152   0.0822   0.2903   0.1143   0.1347   0.1183   4.8971   1.1790   3.4595   1.2844 1.437560 1.743453 
1 1 1   35   20    3 o   3.9178   0.8965   0.1876   0.0807   0.1607   0.1130   0.2157   0.1154   3.6667   1.2662   4.1689   1.2695 -0.5021884 1.793010 
1 1 1   35   20    4 o   2.8887   0.8498   0.0553   0.0818   0.0830   0.1159   0.0279   0.1155   3.0641   1.2330   2.7134   1.1698 0.3506854 1.699629 
1 1 1   35   20    5 o   3.2947   0.8674   0.1116   0.0797   0.0526   0.1133   0.1693   0.1121   2.8459   1.1898   3.7436   1.2625 -0.8976746 1.734766 
1 1 1   35   20    6 o   4.0357   0.8761   0.1999   0.0792   0.2436   0.1111   0.1547   0.1129   4.4577   1.2137   3.6138   1.2638 0.8438923 1.752175 
1 1 1   35   20    7 o   6.3596   0.6761   0.4650   0.0809   0.5538   0.1103   0.3616   0.1189   7.1827   0.7676   5.5364   1.1132 1.646270 1.352174 
1 1 1   35   20    8 o   6.7175   0.5719   0.4905   0.0761   0.5637   0.1074   0.4169   0.1077   7.2645   0.7394   6.1706   0.8726 1.093851 1.143749 
1 1 1   35   20    9 o   3.2758   0.8455   0.1052   0.0773   0.0269   0.1083   0.1866   0.1105   2.6465   1.1368   3.9051   1.2518 -1.258663 1.690949 
1 1 1   35   20   10 o   5.4634   0.7237   0.3417   0.0771   0.2957   0.1078   0.3900   0.1105   4.9946   1.1082   5.9322   0.9311 -0.9375825 1.447442 
1 1 1   35   20   11 o   3.1118   0.8590   0.0918   0.0783   0.1242   0.1103   0.0590   0.1112   3.3514   1.2409   2.8723   1.1882 0.4790645 1.718072 
1 1 1   35   20   12 o   7.0090   0.5777   0.5345   0.0805   0.4783   0.1151   0.5882   0.1125   6.6105   0.8709   7.4075   0.7592 -0.7969832 1.155342 
1 1 1   35   20   13 o   3.1654   0.8558   0.0885   0.0814   0.0046   0.1167   0.1680   0.1136   2.5982   1.1470   3.7327   1.2705 -1.134514 1.711635 
1 1 1   35   20   14 o   3.1198   0.8406   0.0819   0.0786   0.1680   0.1122  -0.0009   0.1101   3.7319   1.2628   2.5076   1.1097 1.224340 1.681130 
1 1 1   35   20   15 o   3.0710   0.8587   0.0867   0.0789   0.1118   0.1091   0.0594   0.1141   3.2462   1.2273   2.8957   1.2013 0.3505392 1.717372 
1 1 1   35   20   16 f   7.1809   0.5792   0.5593   0.0828   0.6190   0.1179   0.5012   0.1164   7.5872   0.7772   6.7746   0.8590 0.8125696 1.158464 
1 1 1   35   20   17 o   6.8416   0.6139   0.5166   0.0829   0.5544   0.1119   0.4706   0.1234   7.1790   0.7792   6.5041   0.9490 0.6749697 1.227885 
1 1 1   35   20   18 o   5.3412   0.7284   0.3303   0.0749   0.3245   0.1080   0.3357   0.1039   5.2736   1.0611   5.4088   0.9981 -0.1351743 1.456799 
1 1 1   35   20   19 o   3.3270   0.8413   0.1201   0.0719   0.0824   0.0978   0.1645   0.1061   2.9534   1.1503   3.7007   1.2280 -0.7472763 1.682613 
1 1 1   35   20   20 o   6.6441   0.4846   0.4676   0.0643   0.4962   0.0911   0.4391   0.0907   6.8580   0.6645   6.4301   0.7056 0.4279556 0.9691979 
1 1 1   35   20   21 o   3.2077   0.7925   0.1153   0.0627   0.1145   0.0911   0.1159   0.0865   3.2066   1.1338   3.2089   1.1077 -0.2374649E-02 1.585075 
1 1 1   35   20   22 o   3.1113   0.7586   0.1073   0.0574   0.0981   0.0790   0.1175   0.0834   3.0034   1.0565   3.2192   1.0890 -0.2157910 1.517284 
1 1 1   35   20   23 o   5.8896   0.4454   0.3625   0.0523   0.3315   0.0716   0.3981   0.0766   5.6169   0.6376   6.1622   0.6219 -0.5453010 0.8907096 
1 1 1   35   20   24 o   3.9877   0.6717   0.1798   0.0527   0.1513   0.0701   0.2170   0.0800   3.6224   0.9542   4.3530   0.9456 -0.7305331 1.343367 
1 1 1   35   20   25 o   2.2949   0.6709   0.0257   0.0506   0.0041   0.0696   0.0499   0.0736   2.0867   0.9041   2.5032   0.9916 -0.4165010 1.341898 
1 1 1   35   20   26 o   2.0127   0.6232  -0.0045   0.0481  -0.0195   0.0668   0.0117   0.0693   1.8866   0.8477   2.1388   0.9137 -0.2522353 1.246339 
1 1 1   35   20   27 o   1.7668   0.5745  -0.0383   0.0469  -0.0361   0.0653  -0.0407   0.0673   1.7640   0.8091   1.7697   0.8159 -0.5725384E-02 1.149063 
1 1 1   35   20   28 o   1.7876   0.5722  -0.0277   0.0445  -0.0040   0.0621  -0.0526   0.0638   1.9254   0.8441   1.6498   0.7727 0.2755734 1.144425 
1 1 1   35   20   29 o   3.1184   0.6289   0.1101   0.0411   0.1090   0.0566   0.1113   0.0598   3.1046   0.8747   3.1322   0.9038 -0.2754450E-01 1.257744 
1 1 1   35   20   30 o   2.0986   0.6060   0.0251   0.0403   0.0230   0.0558   0.0274   0.0582   2.0635   0.8463   2.1337   0.8675 -0.7021904E-01 1.211915 
1 1 1   35   21    0 o   2.1622   0.9465   0.0567   0.1118   0.0567   0.1118   0.0567   0.1118   2.1622   1.3386   2.1622   1.3386 0.000000 0.000000 
1 1 1   35   21    1 o   2.7781   0.8018   0.0575   0.0705   0.0633   0.1002   0.0519   0.0992   2.8221   1.1419   2.7340   1.1258 0.8812785E-01 1.603573 
1 1 1   35   21    2 o   5.4438   0.6704   0.3335   0.0713   0.3142   0.1016   0.3522   0.1001   5.2222   1.0088   5.6655   0.8831 -0.4433489 1.340708 
1 1 1   35   21    3 o   3.6751   0.8645   0.1609   0.0743   0.1460   0.1021   0.1778   0.1083   3.5255   1.2044   3.8247   1.2405 -0.2991841 1.728977 
1 1 1   35   21    4 o   5.6487   0.6698   0.3573   0.0731   0.4290   0.1065   0.2933   0.1006   6.2742   0.8487   5.0232   1.0364 1.251002 1.339573 
1 1 1   35   21    5 o   2.7013   0.7872   0.0347   0.0722  -0.0290   0.1011   0.1010   0.1032   2.2694   1.0299   3.1331   1.1908 -0.8636632 1.574371 
1 1 1   35   21    6 o   5.8964   0.6124   0.3790   0.0720   0.3422   0.0992   0.4200   0.1047   5.5810   0.8891   6.2119   0.8424 -0.6308780 1.224806 
1 1 1   35   21    7 o   5.9082   0.6719   0.3951   0.0764   0.4201   0.1026   0.3641   0.1144   6.2227   0.8244   5.5937   1.0611 0.6290469 1.343757 
1 1 1   35   21    8 o   3.1511   0.8308   0.0960   0.0739   0.0346   0.1039   0.1587   0.1050   2.6562   1.1264   3.6460   1.2215 -0.9897120 1.661557 
1 1 1   35   21    9 o   2.3327   0.7457  -0.0289   0.0749   0.0014   0.1061  -0.0591   0.1058   2.4811   1.0947   2.1843   1.0130 0.2967415 1.491465 
1 1 1   35   21   10 o   4.9411   0.7558   0.2866   0.0726   0.2849   0.1015   0.2885   0.1037   4.9310   1.0601   4.9513   1.0777 -0.2034044E-01 1.511693 
1 1 1   35   21   11 o   2.4469   0.7523  -0.0171   0.0740   0.0713   0.1032  -0.1109   0.1063   2.9027   1.1652   1.9911   0.9519 0.9115863 1.504634 
1 1 1   35   21   12 o   4.8804   0.7445   0.2791   0.0705   0.2892   0.0969   0.2677   0.1026   5.0091   1.0031   4.7516   1.1005 0.2574792 1.489091 
1 1 1   35   21   13 o   2.0703   0.6858  -0.0724   0.0713  -0.0678   0.0995  -0.0773   0.1023   2.0734   0.9696   2.0672   0.9700 0.6247044E-02 1.371537 
1 1 1   35   21   14 o   2.6299   0.7903   0.0317   0.0728   0.0439   0.1013   0.0186   0.1046   2.6952   1.1256   2.5646   1.1098 0.1306407 1.580699 
1 1 1   35   21   15 o   2.6619   0.7407   0.0402   0.0642   0.1158   0.0892  -0.0410   0.0924   3.2140   1.1236   2.1098   0.9656 1.104239 1.481469 
1 1 1   35   21   16 o   2.4972   0.7407   0.0302   0.0629   0.0112   0.0884   0.0498   0.0894   2.3563   1.0197   2.6380   1.0747 -0.2817738 1.481438 
1 1 1   35   21   17 o   2.4523   0.7292   0.0171   0.0624  -0.0287   0.0848   0.0711   0.0921   2.0783   0.9432   2.8262   1.1123 -0.7479198 1.458360 
1 1 1   35   21   18 o   2.6526   0.7453   0.0554   0.0594   0.0362   0.0817   0.0769   0.0866   2.4655   1.0193   2.8396   1.0875 -0.3741581 1.490505 
1 1 1   35   21   19 o   2.6183   0.7078   0.0331   0.0585  -0.0484   0.0799   0.1273   0.0860   1.9119   0.8843   3.3247   1.1053 -1.412769 1.415501 
1 1 1   35   21   20 o   2.4734   0.7173   0.0390   0.0567   0.0416   0.0815   0.0367   0.0789   2.5051   1.0242   2.4416   1.0046 0.6344604E-01 1.434649 
1 1 1   35   21   21 o   2.2113   0.6720   0.0100   0.0536  -0.0007   0.0748   0.0213   0.0769   2.1207   0.9280   2.3020   0.9723 -0.1812952 1.344043 
1 1 1   35   21   22 o   3.0442   0.6834   0.1033   0.0477   0.0774   0.0671   0.1296   0.0678   2.7313   0.9723   3.3570   0.9605 -0.6256599 1.366745 
1 1 1   35   21   23 o   3.1229   0.6914   0.1107   0.0478   0.1128   0.0636   0.1080   0.0725   3.1499   0.9392   3.0959   1.0148 0.5399418E-01 1.382739 
1 1 1   35   21   24 o   2.6398   0.6688   0.0709   0.0449   0.0671   0.0630   0.0748   0.0641   2.5932   0.9404   2.6863   0.9513 -0.9305978E-01 1.337655 
1 1 1   35   21   25 o   3.2363   0.6345   0.1193   0.0430   0.1411   0.0603   0.0967   0.0615   3.5312   0.8605   2.9414   0.9326 0.5898228 1.268930 
1 1 1   35   21   26 o   3.4321   0.5900   0.1329   0.0404   0.1542   0.0571   0.1116   0.0570   3.7231   0.7913   3.1412   0.8755 0.5819767 1.180069 
1 1 1   35   22    0 o   6.9921   0.5173   0.5205   0.1003   0.5205   0.1003   0.5205   0.1003   6.9921   0.7316   6.9921   0.7316 0.000000 0.000000 
1 1 1   35   22    1 o   5.3304   0.7036   0.3263   0.0726   0.2938   0.1078   0.3532   0.0981   4.9757   1.1114   5.6851   0.8632 -0.7093811 1.407242 
1 1 1   35   22    2 o   3.4793   0.8430   0.1413   0.0708   0.1370   0.1006   0.1455   0.0997   3.4398   1.1944   3.5188   1.1901 -0.7897568E-01 1.686075 
1 1 1   35   22    3 o   4.1459   0.8017   0.2061   0.0685   0.1862   0.0955   0.2272   0.0984   3.9353   1.1451   4.3565   1.1223 -0.4211750 1.603403 
1 1 1   35   22    4 o   3.9846   0.7789   0.1911   0.0716   0.2889   0.0980   0.0791   0.1048   4.9983   1.0157   2.9709   1.1812 2.027416 1.557866 
1 1 1   35   22    5 o   2.4906   0.7673   0.0052   0.0726   0.0439   0.1048  -0.0306   0.1007   2.7237   1.1418   2.2575   1.0255 0.4661670 1.534660 
1 1 1   35   22    6 o   3.0172   0.7972   0.0832   0.0699   0.1489   0.0960   0.0090   0.1020   3.5505   1.1679   2.4838   1.0854 1.066732 1.594420 
1 1 1   35   22    7 o   3.0327   0.8146   0.0927   0.0679   0.0926   0.0908   0.0927   0.1025   3.0042   1.1231   3.0612   1.1802 -0.5701661E-01 1.629142 
1 1 1   35   22    8 o   3.1280   0.7993   0.1047   0.0654   0.1341   0.0909   0.0733   0.0941   3.3991   1.1365   2.8570   1.1242 0.5421388 1.598548 
1 1 1   35   22    9 o   2.2178   0.6971  -0.0217   0.0643   0.0271   0.0897  -0.0732   0.0922   2.4758   1.0478   1.9598   0.9198 0.5160272 1.394253 
1 1 1   35   22   10 o   2.8319   0.7679   0.0760   0.0609   0.0736   0.0823   0.0789   0.0905   2.7831   1.0618   2.8806   1.1096 -0.9743476E-01 1.535775 
1 1 1   35   22   11 o   4.6946   0.6497   0.2481   0.0597   0.2722   0.0834   0.2228   0.0855   5.0050   0.8330   4.3843   0.9974 0.6206565 1.299444 
1 1 1   35   22   12 f   2.2604   0.6968  -0.0015   0.0606   0.0313   0.0844  -0.0362   0.0869   2.4544   1.0267   2.0664   0.9424 0.3879361 1.393598 
1 1 1   35   22   13 o   2.6793   0.7452   0.0603   0.0589   0.0453   0.0825   0.0759   0.0841   2.5427   1.0334   2.8159   1.0739 -0.2732058 1.490358 
1 1 1   35   22   14 o   2.5682   0.7137   0.0504   0.0547   0.0210   0.0756   0.0827   0.0792   2.2847   0.9644   2.8516   1.0524 -0.5669475 1.427468 
1 1 1   35   22   15 o   3.1683   0.7330   0.1135   0.0538   0.0979   0.0756   0.1296   0.0766   2.9905   1.0354   3.3461   1.0380 -0.3556197 1.466084 
1 1 1   35   22   16 o   4.0373   0.6257   0.1846   0.0493   0.1528   0.0688   0.2182   0.0707   3.6459   0.9378   4.4287   0.8287 -0.7827556 1.251442 
1 1 1   35   22   17 o   2.9575   0.6819   0.0928   0.0487   0.0496   0.0678   0.1388   0.0701   2.4479   0.9568   3.4670   0.9719 -1.019086 1.363804 
1 1 1   35   22   18 o   3.6088   0.6527   0.1463   0.0482   0.1035   0.0652   0.1981   0.0717   3.0312   0.9604   4.1864   0.8840 -1.155208 1.305309 
1 1 1   35   22   19 o   2.4956   0.6550   0.0472   0.0476   0.1020   0.0673  -0.0075   0.0673   3.0169   0.9781   1.9743   0.8714 1.042599 1.309975 
1 1 1   35   22   20 o   2.2696   0.6478   0.0311   0.0464   0.0063   0.0658   0.0556   0.0654   2.0523   0.8838   2.4869   0.9473 -0.4345543 1.295581 
1 1 1   35   22   21 o   3.3526   0.6101   0.1272   0.0430   0.0778   0.0607   0.1774   0.0611   2.7039   0.9283   4.0014   0.7918 -1.297513 1.220114 
1 1 1   35   22   22 o   2.0939   0.6155   0.0123   0.0439  -0.0189   0.0600   0.0480   0.0642   1.7879   0.8035   2.3999   0.9326 -0.6120236 1.230947 
1 1 1   35   23    0 o   2.9518   0.9428   0.1375   0.0840   0.1375   0.0840   0.1375   0.0840   2.9518   1.3333   2.9518   1.3333 0.000000 0.000000 
1 1 1   35   23    1 o   2.0200   0.6591  -0.0522   0.0630  -0.0241   0.0868  -0.0836   0.0917   2.1277   0.9605   1.9122   0.9029 0.2155082 1.318277 
1 1 1   35   23    2 o   2.1088   0.6739  -0.0260   0.0607  -0.0190   0.0878  -0.0324   0.0841   2.1675   0.9728   2.0501   0.9328 0.1173635 1.347750 
1 1 1   35   23    3 o   2.8595   0.7553   0.0810   0.0585   0.0977   0.0829   0.0644   0.0826   3.0159   1.0801   2.7031   1.0561 0.3127737 1.510560 
1 1 1   35   23    4 o   3.1512   0.7351   0.1111   0.0548   0.0823   0.0776   0.1397   0.0774   2.8392   1.0424   3.4631   1.0369 -0.6238444 1.470240 
1 1 1   35   23    5 o   2.7665   0.7376   0.0712   0.0583   0.1063   0.0764   0.0223   0.0902   3.0849   1.0424   2.4480   1.0439 0.6369774 1.475184 
1 1 1   35   23    6 o   3.1362   0.7392   0.1063   0.0570   0.0582   0.0800   0.1559   0.0812   2.6295   1.0359   3.6429   1.0547 -1.013414 1.478381 
1 1 1   35   23    7 o   3.3316   0.7671   0.1282   0.0586   0.1256   0.0827   0.1307   0.0829   3.3040   1.0844   3.3592   1.0852 -0.5522609E-01 1.534128 
1 1 1   35   23    8 o   2.3334   0.6962   0.0215   0.0561   0.0391   0.0785   0.0031   0.0801   2.4564   1.0047   2.2104   0.9639 0.2459326 1.392309 
1 1 1   35   23    9 o   3.4640   0.7195   0.1390   0.0536   0.1622   0.0763   0.1165   0.0752   3.7315   1.0011   3.1965   1.0337 0.5350320 1.439008 
1 1 1   35   23   10 o   4.0711   0.6369   0.1886   0.0522   0.2454   0.0734   0.1307   0.0741   4.7807   0.7678   3.3614   1.0163 1.419309 1.273707 
1 1 1   35   23   11 o   2.2599   0.6712   0.0198   0.0520   0.0410   0.0730  -0.0021   0.0740   2.4184   0.9762   2.1015   0.9214 0.3169119 1.342334 
1 1 1   35   23   12 o   3.1980   0.7080   0.1169   0.0505   0.1270   0.0701   0.1061   0.0727   3.3214   0.9856   3.0745   1.0167 0.2469027 1.416000 
1 1 1   35   23   13 o   6.1028   0.3649   0.3845   0.0445   0.3586   0.0621   0.4119   0.0638   5.8870   0.5272   6.3187   0.5046 -0.4317417 0.7297702 
1 1 1   35   23   14 o   2.4107   0.6740   0.0449   0.0483   0.0363   0.0679   0.0538   0.0687   2.3255   0.9405   2.4959   0.9657 -0.1704376 1.348035 
1 1 1   35   23   15 f   2.2243   0.6424   0.0235   0.0467  -0.0082   0.0654   0.0564   0.0667   1.9435   0.8583   2.5052   0.9559 -0.5617309 1.284706 
1 1 1   35   23   16 o   3.7388   0.6150   0.1581   0.0452   0.1731   0.0646   0.1438   0.0633   3.9244   0.8473   3.5532   0.8916 0.3711960 1.229952 
1 1 1   35   23   17 o   2.4314   0.6536   0.0484   0.0451   0.0210   0.0623   0.0786   0.0654   2.1278   0.8855   2.7350   0.9618 -0.6071956 1.307292 
1 1 1   35   24    0 o   3.4742   0.7275   0.1545   0.0621   0.1545   0.0621   0.1545   0.0621   3.4742   1.0288   3.4742   1.0288 0.000000 0.000000 
1 1 1   35   24    1 o   2.6193   0.6625   0.0687   0.0446   0.0505   0.0628   0.0872   0.0633   2.4107   0.9251   2.8279   0.9486 -0.4171522 1.324993 
1 1 1   35   24    2 o   3.5758   0.6120   0.1449   0.0435   0.1628   0.0616   0.1272   0.0614   3.8103   0.8310   3.3414   0.8986 0.4688942 1.223981 
1 1 1   35   24    3 o   2.0785   0.6418  -0.0014   0.0508  -0.0137   0.0724   0.0105   0.0712   2.0026   0.8915   2.1543   0.9236 -0.1516883 1.283682 
1 1 1   35   24    4 o   2.6857   0.6859   0.0659   0.0510   0.0125   0.0737   0.1148   0.0705   2.1992   0.9411   3.1722   0.9980 -0.9729371 1.371752 
1 1 1   35   24    5 o   2.7682   0.6872   0.0762   0.0494   0.1164   0.0700   0.0363   0.0697   3.1919   0.9924   2.3444   0.9509 0.8474667 1.374412 
1 1 1   35   24    6 o   3.0022   0.6929   0.0981   0.0514   0.1440   0.0699   0.0439   0.0760   3.5324   0.9629   2.4720   0.9968 1.060343 1.385886 
1 1 1   35   24    7 o   2.7543   0.6987   0.0780   0.0503   0.1015   0.0658   0.0451   0.0780   3.0081   0.9664   2.5006   1.0093 0.5074854 1.397338 
1 1 1   35   24    8 o   2.8812   0.6930   0.0894   0.0478   0.0770   0.0646   0.1043   0.0709   2.7127   0.9554   3.0496   1.0041 -0.3369124 1.386002 
1 1 1   35   24    9 f   4.2448   0.5225   0.1952   0.0433   0.2081   0.0610   0.1820   0.0616   4.4332   0.6877   4.0563   0.7868 0.3768511 1.044983 
1 1 1   35   24   10 o   2.7045   0.7837   0.0387   0.0713  -0.0257   0.1017   0.1007   0.0998   2.2928   1.0373   3.1162   1.1752 -0.8233936 1.567473 
1 1 1   36    1    0 o   36.216   0.9199   13.188   0.9396   13.188   0.9396   13.188   0.9396   36.216   1.3009   36.216   1.3009 0.000000 0.000000 
1 1 1   36    1    1 o   47.049   0.7633   22.182   0.7182   22.335   1.0268   22.035   1.0048   47.208   1.0875   46.891   1.0715 0.3170433 1.526688 
1 1 1   36    1    2 o   64.497   0.7958   41.684   1.0135   41.788   1.5639   41.609   1.3308   64.554   1.2113   64.440   1.0326 0.1141129 1.591693 
1 1 1   36    1    3 o   22.824   1.4456   5.2520   0.6595   5.0186   0.9299   5.4882   0.9354   22.310   2.0839   23.338   2.0041 -1.027596 2.891220 
1 1 1   36    1    4 o   49.096   0.8207   24.102   0.8042   23.219   1.0955   25.135   1.1843   48.126   1.1382   50.067   1.1827 -1.941486 1.641379 
1 1 1   36    1    5 o   75.206   0.7434   56.396   1.1052   54.875   1.4478   58.520   1.7110   74.008   0.9781   76.404   1.1197 -2.395844 1.486759 
1 1 1   36    1    6 f   41.917   0.8930   17.555   0.7437   17.035   0.9898   18.228   1.1268   41.214   1.2008   42.620   1.3220 -1.405273 1.785950 
1 1 1   36    1    7 o   51.300   0.7674   26.373   0.7872   26.016   1.0991   26.750   1.1280   50.944   1.0787   51.656   1.0918 -0.7121696 1.534821 
1 1 1   36    1    8 o   43.446   0.8138   18.915   0.7064   20.101   1.0129   17.792   0.9858   44.773   1.1311   42.119   1.1703 2.653515 1.627557 
1 1 1   36    1    9 o   70.418   0.6855   49.692   0.9654   49.896   1.3649   49.487   1.3656   70.563   0.9671   70.273   0.9716 0.2901688 1.370929 
1 1 1   36    1   10 o   30.835   0.9586   9.5479   0.5912   9.6622   0.8405   9.4359   0.8317   31.018   1.3548   30.652   1.3566 0.3654900 1.917260 
1 1 1   36    1   11 o   51.283   0.6854   26.362   0.7029   26.257   1.0011   26.463   0.9872   51.182   0.9780   51.384   0.9606 -0.2020836 1.370864 
1 1 1   36    1   12 o   29.116   1.0427   8.5208   0.6035   8.5578   0.9056   8.4913   0.8095   29.164   1.5526   29.068   1.3923 0.9616280E-01 2.085472 
1 1 1   36    1   13 o   51.563   0.6907   26.642   0.7117   26.978   1.0304   26.335   0.9840   51.872   0.9932   51.255   0.9599 0.6177177 1.381309 
1 1 1   36    1   14 o   23.000   1.1789   5.3246   0.5418   5.4823   0.7858   5.1817   0.7482   23.322   1.6846   22.677   1.6496 0.6446495 2.357777 
1 1 1   36    1   15 o   48.622   0.6873   23.681   0.6678   24.267   0.9684   23.150   0.9221   49.193   0.9843   48.051   0.9595 1.142311 1.374594 
1 1 1   36    1   16 o   31.915   0.8842   10.244   0.5637   9.9739   0.8105   10.496   0.7844   31.503   1.2864   32.327   1.2133 -0.8231106 1.768317 
1 1 1   36    1   17 o   34.728   0.7965   12.131   0.5520   11.651   0.7971   12.574   0.7652   34.061   1.1701   35.396   1.0809 -1.334553 1.592907 
1 1 1   36    1   18 o   32.984   0.8184   10.933   0.5395   10.734   0.7729   11.122   0.7535   32.689   1.1823   33.280   1.1320 -0.5918312 1.636814 
1 1 1   36    1   19 o   15.681   1.4958   2.5000   0.4674   2.7745   0.6673   2.2357   0.6549   16.538   2.0176   14.825   2.2088 1.713218 2.991587 
1 1 1   36    1   20 o   41.031   0.6736   16.893   0.5527   16.640   0.7761   17.153   0.7873   40.720   0.9530   41.342   0.9522 -0.6229820 1.347173 
1 1 1   36    1   21 o   42.770   0.6507   18.356   0.5565   18.124   0.7779   18.598   0.7964   42.495   0.9152   43.045   0.9251 -0.5500450 1.301306 
1 1 1   36    1   22 o   31.695   0.7493   10.104   0.4748   10.417   0.6692   9.7859   0.6736   32.193   1.0394   31.196   1.0797 0.9972610 1.498691 
1 1 1   36    1   23 o   15.412   1.3413   2.4311   0.4110   2.1677   0.5881   2.6826   0.5745   14.573   2.0177   16.250   1.7677 -1.676952 2.682516 
1 1 1   36    1   24 o   25.880   0.8071   6.7464   0.4177   6.5915   0.5907   6.9014   0.5906   25.581   1.1546   26.180   1.1280 -0.5987320 1.614130 
1 1 1   36    1   25 o   18.418   1.0168   3.4273   0.3739   3.5507   0.5482   3.3200   0.5113   18.723   1.4639   18.113   1.4116 0.6101799 2.033587 
1 1 1   36    1   26 f   32.262   0.6129   10.471   0.3946   10.295   0.5751   10.628   0.5424   31.999   0.8986   32.524   0.8338 -0.5246449 1.225829 
1 1 1   36    1   27 o   32.512   0.5843   10.629   0.3792   10.534   0.5523   10.713   0.5215   32.369   0.8531   32.654   0.7986 -0.2852173 1.168582 
1 1 1   36    1   28 o   9.4365   1.5750   0.9545   0.3117   0.5339   0.4435   1.3653   0.4383   7.3550   2.5106   11.518   1.9026 -4.163023 3.150053 
1 1 1   36    1   29 o   21.736   0.7265   4.7772   0.3151   4.5905   0.4554   4.9487   0.4364   21.320   1.0680   22.152   0.9851 -0.8326130 1.452920 
1 1 1   36    1   30 o   20.278   0.7828   4.1562   0.3172   4.3677   0.4562   3.9581   0.4415   20.779   1.0978   19.777   1.1161 1.002144 1.565505 
1 1 1   36    1   31 f   4.8957   1.5072  -0.0404   0.2776  -0.1031   0.4021   0.0168   0.3838   4.7751   2.1159   5.0163   2.1469 -0.2412310 3.014314 
1 1 1   36    1   32 o   9.5582   1.4498   1.0070   0.2683   0.8695   0.3979   1.1218   0.3634   8.8811   2.2390   10.235   1.8425 -1.354182 2.899638 
1 1 1   36    1   33 o   16.683   0.8119   2.8103   0.2670   2.9717   0.4189   2.6999   0.3466   17.062   1.2276   16.305   1.0627 0.7573910 1.623711 
1 1 1   36    1   34 o   30.537   0.5323   9.4120   0.3141   9.3753   0.5147   9.4338   0.3965   30.456   0.8449   30.618   0.6475 -0.1620903 1.064514 
1 1 1   36    1   35 o   17.124   0.7190   2.9656   0.2447   3.1370   0.3715   2.8344   0.3251   17.545   1.0586   16.702   0.9733 0.8434601 1.438060 
1 1 1   36    1   36 o   9.8591   1.1864   1.0125   0.2227   0.6937   0.2932   1.4473   0.3424   7.9210   1.8771   11.797   1.4513 -3.876095 2.372718 
1 1 1   36    1   37 o   12.587   0.9238   1.6252   0.2287   1.5551   0.2950   1.7308   0.3621   12.285   1.2006   12.890   1.4044 -0.6053810 1.847659 
1 1 1   36    1   38 o   7.1430   1.3439   0.5782   0.1953   0.6050   0.2631   0.5453   0.2916   7.3475   1.8016   6.9386   1.9947 0.4089632 2.687843 
1 1 1   36    1   39 o   7.8616   1.1725   0.6850   0.1781   0.6270   0.2414   0.7543   0.2639   7.4902   1.6556   8.2331   1.6607 -0.7428980 2.344946 
1 1 1   36    1   40 o   5.3629   1.3024   0.2829   0.1718   0.1658   0.2253   0.4459   0.2658   4.4923   1.7463   6.2334   1.9328 -1.741114 2.604860 
1 1 1   36    1   41 o   8.4979   1.0228   0.7907   0.1698   0.8294   0.2384   0.7508   0.2420   8.7989   1.3547   8.1968   1.5328 0.6020613 2.045660 
1 1 1   36    1   42 o   18.540   0.4713   3.5060   0.1748   3.5142   0.2461   3.4977   0.2482   18.563   0.6629   18.516   0.6702 0.4776573E-01 0.9426599 
1 1 1   36    1   43 o   3.4079   1.0648  -0.0449   0.1504   0.0833   0.1958  -0.2295   0.2349   3.8027   1.5752   3.0130   1.4331 0.7896764 2.129511 
1 1 1   36    1   44 o   7.3687   0.9626   0.6136   0.1365   0.5883   0.1886   0.6416   0.1980   7.2081   1.3577   7.5292   1.3648 -0.3211722 1.925104 
1 1 1   36    1   45 o   5.8492   1.0211   0.4070   0.1226   0.5344   0.1714   0.2736   0.1754   6.8662   1.2952   4.8322   1.5789 2.034067 2.042129 
1 1 1   36    1   46 f   4.1083   1.0140   0.1467   0.1120   0.0145   0.1473   0.3276   0.1723   3.0238   1.3126   5.1929   1.5458 -2.169080 2.027933 
1 1 1   36    1   47 o   7.2239   0.6963   0.5692   0.0980   0.5777   0.1264   0.5562   0.1554   7.3620   0.8582   7.0858   1.0968 0.2762208 1.392606 
1 1 1   36    1   48 f   2.8050   0.8649   0.0118   0.0907  -0.0195   0.1196   0.0544   0.1393   2.5320   1.1360   3.0779   1.3044 -0.5459855 1.729776 
1 1 1   36    1   49 o   9.0083   0.4539   0.8441   0.0813   0.7729   0.1079   0.9376   0.1236   8.5829   0.6283   9.4337   0.6552 -0.8508577 0.9077477 
1 1 1   36    1   50 o   3.3764   0.8701   0.1168   0.0791   0.0550   0.1071   0.1910   0.1174   2.8161   1.1657   3.9366   1.2920 -1.120497 1.740149 
1 1 1   36    1   51 o   2.8518   0.8045   0.0684   0.0690   0.0555   0.0937   0.0837   0.1020   2.7151   1.1020   2.9886   1.1723 -0.2735012 1.608973 
1 1 1   36    1   52 o   4.5364   0.7115   0.2389   0.0624   0.2411   0.0822   0.2360   0.0957   4.6087   0.9243   4.4642   1.0820 0.1444950 1.423041 
1 1 1   36    1   53 o   3.7405   0.7249   0.1641   0.0558   0.1689   0.0755   0.1582   0.0828   3.8158   0.9829   3.6651   1.0659 0.1507063 1.449882 
1 1 1   36    1   54 o   2.7800   0.7290   0.0753   0.0546   0.0530   0.0765   0.0985   0.0779   2.5559   1.0115   3.0042   1.0500 -0.4482937 1.457965 
1 1 1   36    1   55 o   2.4863   0.6886   0.0510   0.0499   0.0576   0.0697   0.0440   0.0715   2.5413   0.9750   2.4312   0.9726 0.1101341 1.377164 
1 1 1   36    1   56 o   2.2654   0.6505   0.0327   0.0461   0.0359   0.0654   0.0295   0.0651   2.2960   0.9253   2.2349   0.9147 0.6109166E-01 1.301053 
1 1 1   36    1   57 o   1.8453   0.5905  -0.0238   0.0464  -0.0206   0.0617  -0.0278   0.0704   1.8022   0.8119   1.8884   0.8576 -0.8614588E-01 1.180972 
1 1 1   36    1   58 f   2.0278   0.6117   0.0028   0.0452   0.0351   0.0640  -0.0294   0.0639   2.2731   0.9154   1.7826   0.8116 0.4904602 1.223421 
1 1 1   36    1   59 o   2.2466   0.6289   0.0357   0.0424   0.0190   0.0592   0.0531   0.0607   2.0708   0.8625   2.4224   0.9154 -0.3515818 1.257728 
1 1 1   36    2    0 o   28.969   1.0187   8.4744   0.8303   8.4744   0.8303   8.4744   0.8303   28.969   1.4406   28.969   1.4406 0.000000 0.000000 
1 1 1   36    2    1 o   18.140   1.5379   3.3255   0.5578   3.4239   0.7980   3.2315   0.7800   18.403   2.1681   17.877   2.1817 0.5254936 3.075759 
1 1 1   36    2    2 o   38.410   0.8488   14.790   0.6513   15.060   0.9473   14.548   0.8969   38.739   1.2227   38.080   1.1776 0.6587410 1.697617 
1 1 1   36    2    3 o   27.445   1.1877   7.5242   0.6414   7.9018   1.0118   7.2706   0.8294   28.001   1.8067   26.888   1.5422 1.113445 2.375441 
1 1 1   36    2    4 o   12.008   2.3700   1.5363   0.6072   1.9358   0.8274   1.0702   0.8937   13.495   3.1248   10.522   3.5640 2.972804 4.739907 
1 1 1   36    2    5 o   28.074   1.2128   7.9434   0.6744   7.9741   0.8948   7.9030   1.0260   28.151   1.5894   27.997   1.8324 0.1543293 2.425672 
1 1 1   36    2    6 o   76.332   0.7082   58.375   1.0761   58.024   1.4515   58.803   1.6037   76.086   0.9538   76.577   1.0471 -0.4913864 1.416413 
1 1 1   36    2    7 o   42.562   0.8289   18.187   0.7034   18.269   0.9590   18.090   1.0349   42.673   1.1237   42.451   1.2189 0.2219810 1.657802 
1 1 1   36    2    8 o   31.409   0.9742   9.9131   0.6116   10.376   0.8721   9.4649   0.8580   32.134   1.3570   30.685   1.3980 1.448275 1.948355 
1 1 1   36    2    9 o   16.009   1.8454   2.7148   0.5579   1.8967   0.7902   3.5277   0.7877   13.350   3.0285   18.669   2.1096 -5.318884 3.690797 
1 1 1   36    2   10 o   37.514   0.8170   14.123   0.6129   14.454   0.8736   13.802   0.8601   37.947   1.1511   37.081   1.1598 0.8659477 1.634059 
1 1 1   36    2   11 o   56.277   0.6683   31.753   0.7519   31.759   1.0786   31.748   1.0488   56.280   0.9583   56.275   0.9318 0.5432129E-02 1.336638 
1 1 1   36    2   12 o   21.764   1.1696   4.7838   0.5079   4.4093   0.7196   5.1554   0.7168   20.907   1.7210   22.621   1.5844 -1.714762 2.339296 
1 1 1   36    2   13 o   73.099   0.5911   53.542   0.8640   53.055   1.2135   54.043   1.2306   72.762   0.8339   73.435   0.8379 -0.6738358 1.182105 
1 1 1   36    2   14 o   46.071   0.6403   21.253   0.5895   21.929   0.8552   20.641   0.8136   46.767   0.9143   45.375   0.8966 1.392506 1.280543 
1 1 1   36    2   15 o   14.677   1.6648   2.2538   0.4673   2.7599   0.6613   1.7491   0.6604   16.505   2.0034   12.850   2.6595 3.655070 3.329678 
1 1 1   36    2   16 o   24.368   0.9684   5.9858   0.4706   5.8520   0.6879   6.1035   0.6452   24.105   1.4268   24.631   1.3097 -0.5263405 1.936764 
1 1 1   36    2   17 o   61.427   0.5784   37.829   0.7106   37.398   1.0032   38.262   1.0067   61.075   0.8213   61.778   0.8148 -0.7028236 1.156868 
1 1 1   36    2   18 o   23.856   0.9795   5.7412   0.4669   5.6352   0.6717   5.8402   0.6494   23.638   1.4208   24.074   1.3487 -0.4360981 1.959036 
1 1 1   36    2   19 o   13.060   1.6950   1.7716   0.4321   2.0630   0.6322   1.5162   0.5919   14.203   2.2255   11.917   2.5573 2.285586 3.390078 
1 1 1   36    2   20 o   22.243   0.9851   4.9923   0.4373   5.0250   0.6402   4.9637   0.5989   22.305   1.4351   22.181   1.3499 0.1238403 1.970242 
1 1 1   36    2   21 o   57.378   0.5558   33.026   0.6375   33.076   0.9181   32.980   0.8858   57.417   0.7995   57.340   0.7724 0.7748032E-01 1.111687 
1 1 1   36    2   22 o   29.134   0.7370   8.5461   0.4284   8.4266   0.6250   8.6520   0.5885   28.935   1.0800   29.333   1.0031 -0.3974266 1.473969 
1 1 1   36    2   23 o   36.971   0.6061   13.702   0.4476   14.263   0.6535   13.207   0.6143   37.680   0.8672   36.262   0.8471 1.417690 1.212243 
1 1 1   36    2   24 o   22.552   0.8313   5.1327   0.3744   4.7689   0.5244   5.5112   0.5348   21.732   1.2065   23.373   1.1441 -1.641399 1.662699 
1 1 1   36    2   25 o   14.579   1.1920   2.1713   0.3470   2.0295   0.4891   2.3151   0.4925   14.090   1.7356   15.068   1.6343 -0.9773760 2.383944 
1 1 1   36    2   26 o   14.422   1.1621   2.1303   0.3341   1.9544   0.4755   2.3017   0.4695   13.818   1.7206   15.026   1.5624 -1.207791 2.324141 
1 1 1   36    2   27 o   9.7651   1.6476   1.0357   0.3177   1.0324   0.4543   1.0389   0.4444   9.7445   2.3541   9.7857   2.3057 -0.4116821E-01 3.295149 
1 1 1   36    2   28 o   8.6895   1.6993   0.8200   0.3076   0.9496   0.4367   0.6924   0.4334   9.3297   2.3422   8.0494   2.4627 1.280336 3.398638 
1 1 1   36    2   29 o   22.705   0.7013   5.2074   0.3184   5.3247   0.4540   5.0937   0.4468   22.958   0.9888   22.453   0.9949 0.5050220 1.402688 
1 1 1   36    2   30 o   29.679   0.5874   8.8839   0.3483   9.4031   0.4949   8.3745   0.4903   30.544   0.8102   28.814   0.8508 1.730686 1.174862 
1 1 1   36    2   31 o   7.7381   1.7590   0.6454   0.3118   0.7404   0.4281   0.5382   0.4550   8.1958   2.4359   7.2805   2.5383 0.9153299 3.517975 
1 1 1   36    2   32 o   33.228   0.5248   11.127   0.3486   11.194   0.5010   11.064   0.4855   33.322   0.7517   33.134   0.7326 0.1872177 1.049636 
1 1 1   36    2   33 o   6.9630   1.6463   0.5134   0.2704   0.5621   0.3686   0.4568   0.3980   7.1953   2.2843   6.7307   2.3713 0.4646254 3.292545 
1 1 1   36    2   34 o   6.8864   1.5263   0.5185   0.2358   0.5879   0.3224   0.4387   0.3457   7.2808   2.0988   6.4920   2.2167 0.7887902 3.052644 
1 1 1   36    2   35 o   16.187   0.6993   2.6690   0.2248   2.6542   0.3002   2.6879   0.3392   16.154   0.9291   16.221   1.0455 -0.6621933E-01 1.398672 
1 1 1   36    2   36 o   9.3630   1.1631   0.9737   0.2064   1.1548   0.2777   0.7500   0.3086   10.543   1.3170   8.1825   1.9174 2.360973 2.326163 
1 1 1   36    2   37 o   5.1966   1.3049   0.2079   0.1880  -0.0186   0.2565   0.4711   0.2764   3.9250   1.7180   6.4681   1.9645 -2.543064 2.609717 
1 1 1   36    2   38 o   10.855   0.8370   1.2315   0.1810   1.2523   0.2466   1.2071   0.2665   10.977   1.1231   10.733   1.2414 0.2447081 1.674080 
1 1 1   36    2   39 o   15.477   0.5614   2.4323   0.1730   2.2856   0.2320   2.6162   0.2597   14.962   0.7754   15.992   0.8121 -1.029696 1.122801 
1 1 1   36    2   40 o   7.0179   1.1725   0.5665   0.1613   0.5751   0.2156   0.5555   0.2431   7.1275   1.5554   6.9083   1.7550 0.2192183 2.345098 
1 1 1   36    2   41 o   4.7753   1.2123   0.2412   0.1475   0.2505   0.2019   0.2305   0.2160   4.8163   1.6896   4.7342   1.7388 0.8211899E-01 2.424549 
1 1 1   36    2   42 o   14.081   0.5676   2.0564   0.1593   2.1598   0.2199   1.9423   0.2309   14.478   0.7594   13.683   0.8439 0.7956610 1.135274 
1 1 1   36    2   43 o   3.1621   1.0033  -0.1246   0.1480   0.0870   0.1929  -0.4269   0.2306   3.7665   1.5621   2.5577   1.2596 1.208838 2.006657 
1 1 1   36    2   44 o   7.1321   0.9766   0.5823   0.1360   0.5377   0.1976   0.6225   0.1875   6.7486   1.5028   7.5156   1.2476 -0.7670412 1.953186 
1 1 1   36    2   45 o   5.8471   0.9699   0.4086   0.1200   0.5797   0.1674   0.2277   0.1721   7.2577   1.1533   4.4365   1.5598 2.821147 1.939874 
1 1 1   36    2   46 o   6.8029   0.8086   0.5233   0.1072   0.5147   0.1572   0.5309   0.1466   6.6641   1.2250   6.9418   1.0558 -0.2777267 1.617146 
1 1 1   36    2   47 o   4.6799   0.9363   0.2653   0.0906   0.2339   0.1181   0.3100   0.1412   4.3818   1.2727   4.9780   1.3737 -0.5962539 1.872633 
1 1 1   36    2   48 o   4.9512   0.8330   0.2952   0.0813   0.2746   0.1109   0.3190   0.1194   4.7649   1.1710   5.1375   1.1851 -0.3726101 1.665992 
1 1 1   36    2   49 o   3.1450   0.8649   0.0978   0.0783   0.0862   0.1104   0.1095   0.1110   3.0559   1.2131   3.2342   1.2332 -0.1783409 1.729887 
1 1 1   36    2   50 o   3.9202   0.8056   0.1810   0.0682   0.1339   0.0927   0.2365   0.1007   3.4000   1.1481   4.4403   1.1305 -1.040310 1.611284 
1 1 1   36    2   51 o   2.2024   0.7003  -0.0204   0.0646  -0.0154   0.0884  -0.0261   0.0946   2.1953   0.9809   2.2096   0.9998 -0.1434970E-01 1.400664 
1 1 1   36    2   52 o   3.2799   0.7587   0.1227   0.0573   0.1089   0.0786   0.1384   0.0838   3.1184   1.0570   3.4414   1.0886 -0.3229547 1.517349 
1 1 1   36    2   53 o   2.1804   0.6696   0.0012   0.0545  -0.0190   0.0742   0.0250   0.0804   1.9942   0.8948   2.3666   0.9965 -0.3724817 1.339249 
1 1 1   36    2   54 o   2.1903   0.6591   0.0095   0.0518   0.0400   0.0730  -0.0214   0.0735   2.4105   0.9751   1.9701   0.8870 0.4403775 1.318204 
1 1 1   36    2   55 o   2.1499   0.6415   0.0169   0.0473   0.0179   0.0666   0.0159   0.0672   2.1545   0.9071   2.1453   0.9074 0.9116888E-02 1.283003 
1 1 1   36    2   56 f   2.9787   0.6234   0.0992   0.0413   0.1306   0.0577   0.0661   0.0591   3.4010   0.8495   2.5564   0.9125 0.8446064 1.246736 
1 1 1   36    2   57 o   2.7315   0.6787   0.0774   0.0462   0.0626   0.0645   0.0932   0.0664   2.5538   0.9481   2.9092   0.9713 -0.3554471 1.357332 
1 1 1   36    2   58 o   1.8208   0.5790  -0.0276   0.0453  -0.0593   0.0635   0.0054   0.0647   1.6107   0.7578   2.0310   0.8757 -0.4202753 1.158046 
1 1 1   36    3    0 o   48.519   0.6748   23.599   0.9252   23.599   0.9252   23.599   0.9252   48.519   0.9543   48.519   0.9543 0.000000 0.000000 
1 1 1   36    3    1 o   8.7471   2.2443   0.6547   0.5092   0.7698   0.7187   0.5386   0.7215   9.1216   3.1892   8.3726   3.1586 0.7489271 4.488646 
1 1 1   36    3    2 o   25.767   1.0792   6.6936   0.5553   6.4004   0.7949   6.9730   0.7761   25.210   1.5765   26.325   1.4741 -1.115147 2.158343 
1 1 1   36    3    3 o   49.626   0.6756   24.662   0.6701   25.474   0.9708   23.922   0.9261   50.405   0.9630   48.847   0.9479 1.557899 1.351266 
1 1 1   36    3    4 o   20.032   1.3151   4.0598   0.5259   3.8493   0.7517   4.2617   0.7362   19.515   1.9259   20.549   1.7913 -1.033701 2.630141 
1 1 1   36    3    5 o   56.264   0.6619   31.774   0.7425   32.228   1.0143   31.250   1.0898   56.703   0.8944   55.824   0.9761 0.8794746 1.323883 
1 1 1   36    3    6 o   25.826   1.1297   6.7239   0.5819   6.7677   0.7949   6.6734   0.8540   25.925   1.5331   25.728   1.6598 0.1965656 2.259440 
1 1 1   36    3    7 o   64.724   0.7020   41.854   0.8937   41.141   1.1584   42.902   1.4046   64.062   0.9041   65.387   1.0741 -1.324173 1.403961 
1 1 1   36    3    8 o   25.709   1.1057   6.6408   0.5677   6.3200   0.7778   7.0066   0.8305   25.048   1.5527   26.371   1.5747 -1.322792 2.211442 
1 1 1   36    3    9 o   24.439   1.1153   6.0054   0.5444   5.7792   0.7457   6.2634   0.7964   23.950   1.5569   24.928   1.5974 -0.9781876 2.230600 
1 1 1   36    3   10 o   31.315   0.8885   9.8560   0.5564   9.8009   0.7918   9.9098   0.7819   31.227   1.2679   31.402   1.2450 -0.1759033 1.776942 
1 1 1   36    3   11 o   16.852   1.5327   2.8693   0.5144   3.0360   0.7713   2.7358   0.6903   17.283   2.2314   16.421   2.1019 0.8615074 3.065484 
1 1 1   36    3   12 o   30.677   0.8618   9.4592   0.5286   9.4601   0.7554   9.4584   0.7400   30.677   1.2312   30.677   1.2061 -0.3643036E-03 1.723534 
1 1 1   36    3   13 o   57.905   0.6139   33.620   0.7109   33.935   1.0113   33.313   0.9995   58.173   0.8692   57.637   0.8671 0.5352135 1.227723 
1 1 1   36    3   14 o   42.957   0.6401   18.476   0.5493   17.711   0.7555   19.333   0.8001   42.017   0.8991   43.897   0.9114 -1.880440 1.280195 
1 1 1   36    3   15 o   30.468   0.7793   9.3380   0.4734   10.295   0.6756   8.4142   0.6636   32.010   1.0552   28.926   1.1470 3.084249 1.558593 
1 1 1   36    3   16 o   28.153   0.7996   7.9737   0.4494   7.3549   0.6301   8.6144   0.6412   27.036   1.1653   29.270   1.0952 -2.234077 1.599187 
1 1 1   36    3   17 o   30.511   0.7339   9.3605   0.4477   9.1458   0.6355   9.5721   0.6309   30.161   1.0535   30.861   1.0221 -0.6996727 1.467843 
1 1 1   36    3   18 o   25.843   0.8009   6.7286   0.4135   6.4659   0.5891   6.9839   0.5807   25.341   1.1623   26.346   1.1021 -1.004477 1.601705 
1 1 1   36    3   19 o   10.890   1.7468   1.2679   0.3723   1.4303   0.5375   1.1180   0.5161   11.579   2.4015   10.201   2.5373 1.378182 3.493534 
1 1 1   36    3   20 o   32.678   0.6468   10.736   0.4225   10.538   0.6044   10.925   0.5908   32.380   0.9334   32.977   0.8958 -0.5965881 1.293676 
1 1 1   36    3   21 o   37.526   0.5740   14.141   0.4308   13.995   0.6099   14.288   0.6086   37.331   0.8169   37.721   0.8067 -0.3906250 1.148066 
1 1 1   36    3   22 o   12.397   1.3564   1.5754   0.3362   1.6193   0.4806   1.5334   0.4706   12.567   1.9121   12.227   1.9243 0.3399172 2.712749 
1 1 1   36    3   23 o   29.436   0.6600   8.7227   0.3880   8.7012   0.5643   8.7419   0.5343   29.396   0.9598   29.476   0.9063 -0.7962418E-01 1.320064 
1 1 1   36    3   24 o   32.887   0.5944   10.903   0.3894   10.545   0.5710   11.214   0.5324   32.371   0.8820   33.402   0.7970 -1.030865 1.188739 
1 1 1   36    3   25 o   11.529   1.4392   1.4566   0.3134   1.0629   0.4686   1.7751   0.4214   9.8789   2.3934   13.179   1.5990 -3.299586 2.878392 
1 1 1   36    3   26 o   13.134   1.3592   1.7890   0.3538   1.8209   0.4726   1.7484   0.5336   13.299   1.7768   12.968   2.0573 0.3305454 2.718320 
1 1 1   36    3   27 o   25.998   0.7142   6.8239   0.3709   6.6958   0.5112   6.9663   0.5390   25.745   0.9929   26.250   1.0267 -0.5054798 1.428316 
1 1 1   36    3   28 o   15.377   1.0915   2.4285   0.3352   2.2508   0.4668   2.6175   0.4816   14.788   1.5783   15.967   1.5081 -1.178810 2.182995 
1 1 1   36    3   29 o   35.513   0.5567   12.702   0.3952   12.123   0.5501   13.319   0.5681   34.675   0.7932   36.351   0.7814 -1.675625 1.113424 
1 1 1   36    3   30 o   22.415   0.7386   5.1025   0.3307   5.4243   0.4707   4.7887   0.4648   23.122   1.0180   21.708   1.0705 1.413464 1.477280 
1 1 1   36    3   31 o   6.5718   1.7164   0.3002   0.2994   0.0804   0.3718   0.7057   0.5051   5.1061   2.1459   8.0375   2.6794 -2.931460 3.432810 
1 1 1   36    3   32 o   23.964   0.5830   5.7949   0.2765   5.7081   0.3646   5.9123   0.4243   23.772   0.7669   24.156   0.8782 -0.3838596 1.165935 
1 1 1   36    3   33 o   20.904   0.6867   4.4339   0.2866   4.7073   0.4204   4.1964   0.3918   21.502   0.9775   20.306   0.9648 1.195742 1.373453 
1 1 1   36    3   34 o   7.5692   1.4616   0.6303   0.2249   0.5492   0.2918   0.7491   0.3532   7.0149   1.9884   8.1235   2.1426 -1.108614 2.923124 
1 1 1   36    3   35 f   6.3820   1.4508   0.4446   0.2078   0.4122   0.2730   0.4893   0.3205   6.1363   1.9675   6.6277   2.1326 -0.4913840 2.901538 
1 1 1   36    3   36 o   12.496   0.8837   1.6100   0.2152   1.5367   0.2727   1.7311   0.3505   12.177   1.1197   12.815   1.3673 -0.6377602 1.767318 
1 1 1   36    3   37 o   10.227   0.9057   1.1099   0.1829   1.1652   0.2446   1.0397   0.2756   10.566   1.1573   9.8883   1.3933 0.6775951 1.811301 
1 1 1   36    3   38 o   9.6142   0.8973   0.9689   0.1716   0.8595   0.2299   1.1065   0.2579   9.0044   1.2768   10.224   1.2611 -1.219543 1.794593 
1 1 1   36    3   39 o   9.9098   0.8300   1.0446   0.1632   1.0920   0.2209   0.9878   0.2420   10.199   1.0830   9.6207   1.2579 0.5782938 1.659912 
1 1 1   36    3   40 o   10.247   0.7722   1.1081   0.1577   0.9847   0.2181   1.2431   0.2282   9.6292   1.1326   10.864   1.0501 -1.234690 1.544472 
1 1 1   36    3   41 o   3.4765   1.0752   0.0058   0.1422  -0.0124   0.2012   0.0239   0.2011   3.4027   1.5036   3.5503   1.5374 -0.1475773 2.150471 
1 1 1   36    3   42 o   5.2020   1.1547   0.3207   0.1341   0.2901   0.1888   0.3519   0.1906   4.9776   1.6380   5.4264   1.6279 -0.4487944 2.309347 
1 1 1   36    3   43 o   6.8376   1.0432   0.5533   0.1385   0.5930   0.1900   0.5082   0.2022   7.1767   1.3727   6.4986   1.5711 0.6780663 2.086322 
1 1 1   36    3   44 o   5.5259   0.9875   0.3679   0.1140   0.2347   0.1620   0.4989   0.1606   4.4658   1.5172   6.5861   1.2646 -2.120292 1.975083 
1 1 1   36    3   45 o   5.7449   0.9080   0.3925   0.1019   0.4316   0.1444   0.3537   0.1438   6.0749   1.2315   5.4149   1.3346 0.6599879 1.815948 
1 1 1   36    3   46 o   3.5463   0.9551   0.1333   0.0950   0.1691   0.1347   0.0980   0.1339   3.7995   1.3756   3.2932   1.3252 0.5062904 1.910125 
1 1 1   36    3   47 o   4.6200   0.8622   0.2557   0.0816   0.1952   0.1085   0.3345   0.1238   3.9900   1.2344   5.2500   1.2041 -1.259986 1.724433 
1 1 1   36    3   48 o   3.2836   0.8628   0.1141   0.0770   0.1530   0.1097   0.0764   0.1080   3.5962   1.2472   2.9709   1.1925 0.6252387 1.725557 
1 1 1   36    3   49 f   5.0694   0.6692   0.2860   0.0661   0.2349   0.0890   0.3488   0.0986   4.4954   1.0138   5.6433   0.8738 -1.147901 1.338404 
1 1 1   36    3   50 o   5.7552   0.5301   0.3485   0.0602   0.2781   0.0802   0.4394   0.0911   5.0800   0.7891   6.4305   0.7081 -1.350556 1.060259 
1 1 1   36    3   51 f   4.6905   0.6636   0.2438   0.0595   0.2034   0.0773   0.3024   0.0932   4.2152   0.9409   5.1659   0.9362 -0.9507265 1.327277 
1 1 1   36    3   52 o   3.0937   0.7230   0.1072   0.0531   0.1327   0.0729   0.0782   0.0776   3.3882   1.0046   2.7991   1.0400 0.5891175 1.445986 
1 1 1   36    3   53 o   3.1373   0.6670   0.1056   0.0486   0.0513   0.0665   0.1678   0.0711   2.4523   0.9498   3.8224   0.9367 -1.370125 1.334006 
1 1 1   36    3   54 o   4.7790   0.4496   0.2389   0.0426   0.1994   0.0584   0.2839   0.0623   4.3448   0.6718   5.2132   0.5976 -0.8684468 0.8991435 
1 1 1   36    3   55 o   2.3893   0.6465   0.0476   0.0438   0.0675   0.0628   0.0288   0.0611   2.5963   0.9393   2.1824   0.8885 0.4138865 1.292975 
1 1 1   36    3   56 o   3.3419   0.6451   0.1270   0.0443   0.1379   0.0648   0.1174   0.0607   3.4714   0.9186   3.2123   0.9061 0.2591128 1.290291 
1 1 1   36    3   57 o   2.4042   0.6420   0.0503   0.0432   0.0716   0.0599   0.0271   0.0624   2.6252   0.9206   2.1832   0.8950 0.4419689 1.284001 
1 1 1   36    4    0 o   4.1654   1.9895  -0.2428   0.6599  -0.2428   0.6599  -0.2428   0.6599   4.1654   2.8136   4.1654   2.8136 0.000000 0.000000 
1 1 1   36    4    1 o   8.0839   2.1319   0.5230   0.4628   0.4785   0.6635   0.5651   0.6460   7.9678   3.0222   8.1999   3.0077 -0.2321129 4.263789 
1 1 1   36    4    2 o   44.177   0.6902   19.540   0.6070   19.950   0.9067   19.207   0.8172   44.591   1.0167   43.764   0.9337 0.8269310 1.380357 
1 1 1   36    4    3 o   22.610   1.0772   5.1470   0.4867   5.4512   0.6981   4.8594   0.6789   23.261   1.5006   21.958   1.5459 1.303886 2.154425 
1 1 1   36    4    4 o   41.524   0.7449   17.372   0.6102   16.897   0.9368   17.722   0.8042   41.016   1.1420   42.033   0.9567 -1.016499 1.489780 
1 1 1   36    4    5 f   50.822   0.6499   25.869   0.6584   25.507   0.8924   26.302   0.9753   50.437   0.8847   51.206   0.9524 -0.7690430 1.299878 
1 1 1   36    4    6 o   21.737   1.0878   4.7500   0.4720   4.3828   0.6495   5.1611   0.6872   20.847   1.5578   22.627   1.5186 -1.780113 2.175527 
1 1 1   36    4    7 o   48.486   0.6299   23.576   0.6106   23.566   0.8519   23.586   0.8756   48.478   0.8787   48.494   0.9028 -0.1645660E-01 1.259828 
1 1 1   36    4    8 o   6.6739   1.9968   0.0029   0.4660  -0.2191   0.6309   0.2694   0.6912   5.9242   2.6349   7.4235   3.0011 -1.499321 3.993658 
1 1 1   36    4    9 o   27.718   0.9433   7.7104   0.5217   7.3756   0.7086   8.1065   0.7707   27.067   1.3091   28.369   1.3584 -1.302080 1.886536 
1 1 1   36    4   10 o   22.835   1.1294   5.2697   0.5157   5.2797   0.7223   5.2594   0.7365   22.859   1.5800   22.810   1.6143 0.4893303E-01 2.258812 
1 1 1   36    4   11 o   30.748   0.8527   9.4713   0.5231   8.8603   0.7109   10.193   0.7726   29.673   1.1979   31.824   1.2138 -2.150318 1.705394 
1 1 1   36    4   12 o   28.745   0.8562   8.3208   0.4921   8.1819   0.7000   8.4565   0.6919   28.505   1.2278   28.985   1.1935 -0.4799385 1.712329 
1 1 1   36    4   13 o   9.6731   2.0188   0.9696   0.4332   0.6196   0.6073   1.3321   0.6180   8.2238   2.9260   11.122   2.7823 -2.898706 4.037682 
1 1 1   36    4   14 o   13.581   1.6321   1.9564   0.4245   1.5301   0.6092   2.3589   0.5919   11.945   2.6214   15.216   1.9450 -3.270475 3.264134 
1 1 1   36    4   15 o   19.215   1.1241   3.7605   0.4284   3.2066   0.6057   4.3146   0.6059   17.774   1.7039   20.657   1.4665 -2.883194 2.248119 
1 1 1   36    4   16 o   35.060   0.6262   12.345   0.4390   12.458   0.6197   12.231   0.6221   35.222   0.8797   34.898   0.8913 0.3245506 1.252300 
1 1 1   36    4   17 o   18.862   0.9869   3.5957   0.3722   3.4637   0.5195   3.7348   0.5334   18.505   1.4036   19.218   1.3878 -0.7131081 1.973864 
1 1 1   36    4   18 o   16.190   1.0937   2.6626   0.3538   2.5952   0.5068   2.7267   0.4943   15.984   1.5852   16.396   1.5073 -0.4119434 2.187439 
1 1 1   36    4   19 o   12.467   1.3404   1.5870   0.3335   1.7351   0.4863   1.4554   0.4583   13.019   1.8675   11.915   1.9232 1.103721 2.680764 
1 1 1   36    4   20 o   7.8026   1.8714   0.6069   0.3504   0.7011   0.4687   0.4876   0.5274   8.1835   2.5729   7.4216   2.7182 0.7619753 3.742736 
1 1 1   36    4   21 o   15.896   1.0979   2.6044   0.3446   2.8523   0.4676   2.3097   0.5098   16.762   1.3948   15.031   1.6959 1.731691 2.195783 
1 1 1   36    4   22 o   13.684   1.2381   1.9236   0.3363   1.9513   0.4509   1.8888   0.5048   13.818   1.6316   13.550   1.8628 0.2676077 2.476287 
1 1 1   36    4   23 o   40.910   0.5175   16.803   0.4222   16.662   0.5744   16.970   0.6226   40.729   0.7051   41.091   0.7575 -0.3616219 1.034927 
1 1 1   36    4   24 o   33.006   0.5938   10.962   0.3907   10.901   0.5305   11.035   0.5775   32.914   0.8058   33.098   0.8724 -0.1841354 1.187596 
1 1 1   36    4   25 o   14.578   1.0907   2.1925   0.3154   2.3212   0.4283   2.0401   0.4662   15.075   1.4206   14.080   1.6554 0.9948606 2.181377 
1 1 1   36    4   26 o   19.552   0.7965   3.8671   0.3109   3.6422   0.4250   4.1261   0.4561   18.944   1.1216   20.160   1.1311 -1.216600 1.592964 
1 1 1   36    4   27 o   4.7508   1.4946  -0.1581   0.2942   0.0578   0.4143  -0.3778   0.4178   5.2960   2.2473   4.2056   1.9711 1.090405 2.989206 
1 1 1   36    4   28 o   5.9820   1.6599   0.2497   0.2941   0.3741   0.4119   0.1203   0.4202   6.4446   2.3957   5.5194   2.2981 0.9251857 3.319750 
1 1 1   36    4   29 o   19.088   0.7681   3.7040   0.2926   3.6408   0.3993   3.7774   0.4299   18.922   1.0551   19.254   1.1164 -0.3325310 1.536142 
1 1 1   36    4   30 o   39.354   0.4471   15.567   0.3500   15.366   0.4698   15.819   0.5246   39.080   0.6011   39.627   0.6619 -0.5466232 0.8941317 
1 1 1   36    4   31 o   5.6743   1.5383   0.2665   0.2439   0.2435   0.3267   0.2955   0.3665   5.4777   2.1084   5.8708   2.2405 -0.3931079 3.076583 
1 1 1   36    4   32 o   8.6728   1.3273   0.8291   0.2314   0.5239   0.3229   1.1510   0.3316   6.8800   2.1300   10.466   1.5844 -3.585484 2.654672 
1 1 1   36    4   33 o   12.376   0.9362   1.5965   0.2312   1.5245   0.3331   1.6635   0.3211   12.086   1.3779   12.666   1.2678 -0.5795736 1.872408 
1 1 1   36    4   34 o   9.7969   1.1489   1.0404   0.2174   0.8516   0.3005   1.2477   0.3150   8.7296   1.7830   10.864   1.4495 -2.134670 2.297858 
1 1 1   36    4   35 o   4.9718   1.4128   0.1768   0.2129   0.1349   0.2813   0.2330   0.3258   4.6590   1.9033   5.2846   2.0883 -0.6255465 2.825532 
1 1 1   36    4   36 o   5.2471   1.3745   0.2583   0.2005   0.1021   0.2915   0.3984   0.2762   4.5495   1.9056   5.9447   1.9813 -1.395214 2.748942 
1 1 1   36    4   37 f   7.1385   1.2516   0.5917   0.1781   0.5467   0.2487   0.6390   0.2553   6.8447   1.7945   7.4324   1.7451 -0.5876932 2.503119 
1 1 1   36    4   38 o   5.3384   1.2541   0.3014   0.1700   0.4929   0.2407   0.1106   0.2403   6.4481   1.7990   4.2288   1.7479 2.219364 2.508297 
1 1 1   36    4   39 o   6.3349   1.1678   0.4823   0.1510   0.5519   0.2002   0.3905   0.2300   6.9438   1.4849   5.7260   1.8027 1.217850 2.335502 
1 1 1   36    4   40 o   7.5771   1.0030   0.6542   0.1464   0.6342   0.2084   0.6737   0.2057   7.4397   1.4527   7.7146   1.3834 -0.2749143 2.005964 
1 1 1   36    4   41 o   5.0638   1.1545   0.3034   0.1331   0.2802   0.1855   0.3280   0.1910   4.8932   1.6237   5.2344   1.6417 -0.3411918 2.308996 
1 1 1   36    4   42 o   3.7694   1.0636   0.1192   0.1210   0.0982   0.1685   0.1415   0.1740   3.6297   1.4761   3.9091   1.5317 -0.2794743 2.127194 
1 1 1   36    4   43 o   6.4483   0.8860   0.4792   0.1100   0.4664   0.1500   0.4940   0.1617   6.3752   1.2200   6.5213   1.2853 -0.1461430 1.772089 
1 1 1   36    4   44 o   5.3682   0.9762   0.3550   0.1059   0.3922   0.1484   0.3164   0.1512   5.6988   1.3262   5.0375   1.4328 0.6612906 1.952322 
1 1 1   36    4   45 o   2.9345   0.8827  -0.0055   0.1018  -0.1635   0.1463   0.1428   0.1417   2.2636   1.0905   3.6055   1.3883 -1.341895 1.765381 
1 1 1   36    4   46 o   4.3931   0.9346   0.2430   0.0889   0.2663   0.1279   0.2213   0.1237   4.5905   1.3211   4.1958   1.3224 0.3946915 1.869284 
1 1 1   36    4   47 o   3.3982   0.9058   0.1267   0.0843   0.1092   0.1229   0.1422   0.1158   3.2824   1.2870   3.5139   1.2750 -0.2314985 1.811628 
1 1 1   36    4   48 o   2.0767   0.6860  -0.0710   0.0703  -0.0916   0.0943  -0.0453   0.1054   1.9129   0.9088   2.2404   1.0279 -0.3274661 1.372033 
1 1 1   36    4   49 o   6.8839   0.4224   0.4761   0.0567   0.4159   0.0710   0.5814   0.0939   6.3257   0.5615   7.4420   0.6311 -1.116260 0.8447512 
1 1 1   36    4   50 o   2.9021   0.7711   0.0833   0.0600   0.0768   0.0784   0.0925   0.0932   2.7895   1.0433   3.0148   1.1356 -0.2252903 1.542102 
1 1 1   36    4   51 f   4.0930   0.6458   0.1917   0.0515   0.2023   0.0699   0.1792   0.0760   4.2494   0.8530   3.9366   0.9698 0.3128433 1.291583 
1 1 1   36    4   52 o   2.3000   0.6719   0.0293   0.0502   0.0310   0.0686   0.0274   0.0735   2.2878   0.9382   2.3121   0.9620 -0.2423716E-01 1.343766 
1 1 1   36    4   53 o   2.0112   0.6273  -0.0076   0.0494   0.0014   0.0705  -0.0162   0.0692   2.0793   0.9055   1.9430   0.8682 0.1363221 1.254514 
1 1 1   36    4   54 o   2.1390   0.6194   0.0185   0.0437  -0.0123   0.0601   0.0528   0.0635   1.8354   0.8152   2.4426   0.9327 -0.6072372 1.238736 
1 1 1   36    4   55 o   1.9621   0.5927   0.0017   0.0426   0.0311   0.0596  -0.0288   0.0608   2.1869   0.8826   1.7373   0.7912 0.4495252 1.185310 
1 1 1   36    4   56 o   2.0780   0.5925   0.0236   0.0397   0.0491   0.0516  -0.0131   0.0620   2.2976   0.8492   1.8583   0.8263 0.4393493 1.184903 
1 1 1   36    5    0 o   16.327   1.3554   2.7947   0.6113   2.7947   0.6113   2.7947   0.6113   16.327   1.9168   16.327   1.9168 0.000000 0.000000 
1 1 1   36    5    1 o   8.4695   1.9986   0.6262   0.4342   1.1247   0.6127   0.1233   0.6155   10.268   2.8723   6.6710   2.7798 3.597078 3.997145 
1 1 1   36    5    2 o   14.374   1.5899   2.1001   0.4558   2.2872   0.6751   1.9433   0.6178   14.958   2.2567   13.790   2.2400 1.168083 3.179731 
1 1 1   36    5    3 o   57.596   0.5750   33.263   0.6622   33.678   0.9469   32.866   0.9265   57.947   0.8170   57.245   0.8093 0.7012711 1.149977 
1 1 1   36    5    4 o   21.846   1.0372   4.8256   0.4520   4.4063   0.6374   5.2495   0.6410   20.882   1.5263   22.811   1.4050 -1.928654 2.074488 
1 1 1   36    5    5 o   9.4775   1.9730   0.8406   0.4521   1.5784   0.6541   0.1658   0.6256   12.125   2.7586   6.8300   2.8216 5.295033 3.946028 
1 1 1   36    5    6 o   30.187   0.7772   9.1658   0.4691   9.2503   0.6574   9.0781   0.6696   30.331   1.0837   30.043   1.1145 0.2883053 1.554487 
1 1 1   36    5    7 o   28.719   0.7975   8.2902   0.4578   7.8933   0.6376   8.7126   0.6577   28.009   1.1381   29.430   1.1173 -1.420975 1.594939 
1 1 1   36    5    8 o   24.814   0.9470   6.2024   0.4646   6.1526   0.6117   6.2703   0.7144   24.712   1.2376   24.916   1.4337 -0.2036247 1.893962 
1 1 1   36    5    9 o   34.235   0.7075   11.784   0.4842   11.522   0.6891   12.039   0.6806   33.857   1.0177   34.614   0.9831 -0.7570801 1.414962 
1 1 1   36    5   10 o   45.105   0.5850   20.400   0.5275   19.853   0.7334   20.987   0.7594   44.479   0.8244   45.731   0.8302 -1.251556 1.170008 
1 1 1   36    5   11 o   9.2710   1.9415   0.8823   0.4248   1.3822   0.5797   0.3026   0.6242   11.340   2.6086   7.2016   2.8764 4.138787 3.883093 
1 1 1   36    5   12 o   25.700   0.8657   6.6247   0.4438   6.1253   0.6027   7.2160   0.6558   24.648   1.2227   26.752   1.2258 -2.104132 1.731333 
1 1 1   36    5   13 o   22.734   0.9488   5.2418   0.4296   5.5314   0.5929   4.9217   0.6234   23.410   1.2664   22.058   1.4132 1.352699 1.897560 
1 1 1   36    5   14 o   6.6841   1.9080   0.2384   0.3901   0.2759   0.5105   0.1858   0.6049   6.6158   2.6141   6.7523   2.7800 -0.1365128 3.816037 
1 1 1   36    5   15 o   23.628   0.9069   5.6666   0.4258   5.8895   0.5775   5.4011   0.6303   24.156   1.1954   23.100   1.3643 1.055510 1.813879 
1 1 1   36    5   16 o   13.047   1.5154   1.7434   0.3929   1.6465   0.5214   1.8706   0.5975   12.646   2.0616   13.448   2.2216 -0.8022375 3.030808 
1 1 1   36    5   17 o   35.061   0.6481   12.320   0.4529   11.813   0.6113   12.938   0.6743   34.270   0.8919   35.852   0.9404 -1.582340 1.296113 
1 1 1   36    5   18 o   8.1962   1.8140   0.7070   0.3389   0.8827   0.4573   0.4930   0.5048   9.0320   2.4639   7.3605   2.6629 1.671499 3.627909 
1 1 1   36    5   19 o   17.969   0.9713   3.3302   0.3434   3.7511   0.4675   2.8369   0.5060   19.252   1.2141   16.686   1.5163 2.565363 1.942507 
1 1 1   36    5   20 o   20.458   0.8192   4.2260   0.3339   4.1440   0.4514   4.3251   0.4963   20.248   1.1148   20.668   1.2006 -0.4199657 1.638326 
1 1 1   36    5   21 o   27.570   0.6541   7.6655   0.3596   7.7191   0.4914   7.6036   0.5277   27.682   0.8875   27.457   0.9610 0.2249947 1.308120 
1 1 1   36    5   22 o   12.580   1.3098   1.6439   0.3268   1.7007   0.4402   1.5742   0.4879   12.853   1.7125   12.306   1.9822 0.5468378 2.619509 
1 1 1   36    5   23 o   24.222   0.6958   5.9075   0.3362   5.6373   0.4555   6.2309   0.4982   23.621   0.9641   24.823   1.0034 -1.201975 1.391538 
1 1 1   36    5   24 o   5.8892   1.6535   0.0826   0.3211   0.5237   0.4672  -0.3126   0.4422   7.2700   2.5684   4.5084   2.0832 2.761642 3.307033 
1 1 1   36    5   25 o   13.691   1.1412   1.9293   0.3117   1.7695   0.4237   2.1176   0.4600   13.075   1.6203   14.308   1.6076 -1.232335 2.282445 
1 1 1   36    5   26 o   5.0573   1.5402  -0.0081   0.2876   0.1385   0.3953  -0.1730   0.4191   5.4525   2.2466   4.6622   2.1075 0.7903271 3.080349 
1 1 1   36    5   27 o   11.902   1.1831   1.4834   0.2800   1.5539   0.3827   1.4021   0.4108   12.239   1.5635   11.565   1.7761 0.6734676 2.366267 
1 1 1   36    5   28 o   11.570   1.1008   1.3961   0.2541   1.4514   0.3525   1.3362   0.3666   11.828   1.4903   11.312   1.6205 0.5158987 2.201570 
1 1 1   36    5   29 o   6.0932   1.5293   0.3369   0.2446   0.1391   0.3390   0.5517   0.3533   5.1047   2.0879   7.0816   2.2351 -1.976909 3.058594 
1 1 1   36    5   30 o   12.712   0.9087   1.6660   0.2304   1.5077   0.3189   1.8392   0.3334   12.069   1.3209   13.354   1.2483 -1.284930 1.817455 
1 1 1   36    5   31 o   10.443   1.1076   1.1884   0.2175   1.5111   0.3059   0.8586   0.3093   12.077   1.2664   8.8085   1.8174 3.268704 2.215169 
1 1 1   36    5   32 o   22.949   0.5267   5.3382   0.2416   5.6234   0.3469   5.0698   0.3366   23.547   0.7366   22.351   0.7529 1.196083 1.053335 
1 1 1   36    5   33 o   4.3568   1.2993   0.0616   0.1965   0.1418   0.2694  -0.0296   0.2872   4.6332   1.8735   4.0805   1.8006 0.5527248 2.598520 
1 1 1   36    5   34 o   10.757   0.8499   1.2167   0.1815   1.3860   0.2578   1.0504   0.2556   11.535   1.1177   9.9793   1.2807 1.555349 1.699778 
1 1 1   36    5   35 o   6.0367   1.2626   0.4192   0.1635   0.4561   0.2307   0.3820   0.2318   6.2876   1.7635   5.7858   1.8075 0.5018039 2.525270 
1 1 1   36    5   36 o   20.412   0.4330   4.2331   0.1765   4.2365   0.2571   4.2300   0.2428   20.410   0.6297   20.413   0.5946 -0.2826691E-02 0.8660727 
1 1 1   36    5   37 o   10.816   0.6901   1.2244   0.1491   1.1587   0.2111   1.2898   0.2106   10.512   1.0039   11.119   0.9471 -0.6073160 1.380162 
1 1 1   36    5   38 o   8.5369   0.8146   0.7811   0.1390   0.7978   0.1952   0.7639   0.1980   8.6407   1.1293   8.4330   1.1742 0.2077379 1.629168 
1 1 1   36    5   39 o   6.0751   1.1353   0.4394   0.1400   0.4054   0.1928   0.4773   0.2037   5.8269   1.6045   6.3232   1.6067 -0.4962859 2.270654 
1 1 1   36    5   40 o   3.3361   1.0218   0.0209   0.1265  -0.0131   0.1801   0.0541   0.1778   3.1948   1.4158   3.4774   1.4737 -0.2825799 2.043648 
1 1 1   36    5   41 o   6.7285   0.8935   0.5158   0.1170   0.4400   0.1664   0.5900   0.1646   6.1112   1.3920   7.3458   1.1206 -1.234569 1.787004 
1 1 1   36    5   42 o   4.1544   1.0207   0.1978   0.1059   0.1409   0.1492   0.2556   0.1504   3.7246   1.4273   4.5842   1.4596 -0.8595629 2.041473 
1 1 1   36    5   43 o   4.1740   1.0152   0.2110   0.1029   0.1833   0.1414   0.2422   0.1500   3.9455   1.4110   4.4025   1.4600 -0.4570360 2.030399 
1 1 1   36    5   44 o   4.0769   0.9422   0.2077   0.0884   0.2018   0.1252   0.2136   0.1248   4.0247   1.3341   4.1291   1.3308 -0.1044440 1.884383 
1 1 1   36    5   45 f   2.8867   0.8769   0.0396   0.0913   0.0233   0.1317   0.0547   0.1268   2.8193   1.2325   2.9540   1.2478 -0.1346686 1.753875 
1 1 1   36    5   46 o   4.6830   0.8352   0.2606   0.0809   0.1699   0.1090   0.3720   0.1207   3.7496   1.2445   5.6165   1.1144 -1.866817 1.670478 
1 1 1   36    5   47 o   2.6378   0.7857   0.0088   0.0781   0.1003   0.1063  -0.0983   0.1151   3.1406   1.2043   2.1350   1.0095 1.005658 1.571394 
1 1 1   36    5   48 o   4.6391   0.7845   0.2521   0.0719   0.2063   0.0962   0.3103   0.1084   4.1462   1.1293   5.1321   1.0894 -0.9858756 1.569077 
1 1 1   36    5   49 o   3.0542   0.7918   0.0971   0.0621   0.0896   0.0792   0.1090   0.0999   2.9207   1.0552   3.1877   1.1807 -0.2670202 1.583508 
1 1 1   36    5   50 f   2.4505   0.7018   0.0264   0.0559  -0.0220   0.0751   0.0865   0.0837   1.9893   0.8962   2.9118   1.0803 -0.9224874 1.403649 
1 1 1   36    5   51 o   3.3863   0.7012   0.1306   0.0507   0.1087   0.0684   0.1572   0.0753   3.0976   0.9843   3.6751   0.9989 -0.5774586 1.402408 
1 1 1   36    5   52 o   3.0726   0.6946   0.1054   0.0498   0.1379   0.0693   0.0707   0.0717   3.4571   0.9651   2.6881   0.9992 0.7689745 1.389219 
1 1 1   36    5   53 o   2.0147   0.6195   0.0006   0.0467  -0.0083   0.0668   0.0091   0.0653   1.9624   0.8670   2.0670   0.8850 -0.1045976 1.238907 
1 1 1   36    5   54 o   2.1298   0.5926   0.0177   0.0406  -0.0292   0.0558   0.0705   0.0592   1.6515   0.7536   2.6082   0.9149 -0.9566904 1.185292 
1 1 1   36    5   55 o   1.9854   0.5946   0.0043   0.0409  -0.0185   0.0534   0.0369   0.0638   1.6816   0.7565   2.2892   0.9175 -0.6075732 1.189180 
1 1 1   36    6    0 f   32.372   0.7516   10.545   0.6866   10.545   0.6866   10.545   0.6866   32.372   1.0630   32.372   1.0630 0.000000 0.000000 
1 1 1   36    6    1 o   17.742   1.2455   3.2003   0.4419   3.1538   0.6279   3.2460   0.6220   17.611   1.7827   17.874   1.7399 -0.2627335 2.491051 
1 1 1   36    6    2 o   33.626   0.7531   11.361   0.5049   11.558   0.7466   11.194   0.6854   33.888   1.1016   33.364   1.0272 0.5237274 1.506226 
1 1 1   36    6    3 o   14.812   1.4374   2.2424   0.4256   2.2353   0.5934   2.2500   0.6108   14.792   2.0060   14.831   2.0592 -0.3989601E-01 2.874786 
1 1 1   36    6    4 o   27.480   0.8418   7.6139   0.4623   7.7549   0.6460   7.4658   0.6620   27.745   1.1641   27.214   1.2163 0.5311508 1.683590 
1 1 1   36    6    5 o   16.379   1.3566   2.7554   0.4405   3.1361   0.6190   2.3647   0.6271   17.558   1.7626   15.199   2.0628 2.359048 2.713248 
1 1 1   36    6    6 o   36.780   0.6797   13.609   0.4993   13.850   0.6928   13.349   0.7204   37.124   0.9330   36.435   0.9886 0.6895065 1.359355 
1 1 1   36    6    7 o   63.335   0.5503   40.226   0.6967   39.434   0.9667   41.082   1.0050   62.689   0.7711   63.981   0.7854 -1.292233 1.100656 
1 1 1   36    6    8 o   29.975   0.7551   9.0439   0.4518   9.0089   0.6191   9.0838   0.6607   29.919   1.0346   30.030   1.1001 -0.1117058 1.510141 
1 1 1   36    6    9 o   17.781   1.1974   3.2075   0.4231   3.1277   0.5644   3.3100   0.6393   17.544   1.6086   18.018   1.7742 -0.4731789 2.394850 
1 1 1   36    6   10 o   37.520   0.6308   14.146   0.4732   13.936   0.6613   14.367   0.6775   37.235   0.8880   37.805   0.8961 -0.5702248 1.261508 
1 1 1   36    6   11 o   7.7704   1.9494   0.5659   0.3809   0.5545   0.5319   0.5779   0.5456   7.7062   2.7388   7.8346   2.7748 -0.1283388 3.898792 
1 1 1   36    6   12 o   21.828   0.9158   4.8156   0.3993   4.7163   0.5485   4.9276   0.5824   21.594   1.2699   22.062   1.3200 -0.4683857 1.831690 
1 1 1   36    6   13 o   14.930   1.3289   2.2857   0.3967   2.3654   0.5695   2.2105   0.5528   15.184   1.8753   14.676   1.8835 0.5073280 2.657842 
1 1 1   36    6   14 o   6.9585   1.8916   0.3434   0.3797   0.1360   0.5427   0.5422   0.5314   6.2847   2.6140   7.6324   2.7349 -1.347638 3.783197 
1 1 1   36    6   15 o   11.710   1.6538   1.4940   0.3780   0.9820   0.5373   1.9955   0.5318   9.4958   2.7005   13.923   1.9096 -4.427397 3.307518 
1 1 1   36    6   16 o   32.925   0.6591   10.898   0.4336   11.439   0.6305   10.413   0.5972   33.697   0.9355   32.153   0.9286 1.544071 1.318168 
1 1 1   36    6   17 o   9.5604   1.8558   1.0016   0.3656   1.0277   0.5177   0.9755   0.5165   9.6801   2.6129   9.4408   2.6359 0.2393265 3.711519 
1 1 1   36    6   18 o   23.411   0.8369   5.5530   0.3915   5.2743   0.5509   5.8375   0.5565   22.811   1.2076   24.011   1.1589 -1.199764 1.673728 
1 1 1   36    6   19 o   13.869   1.4385   2.0043   0.3985   1.9774   0.5753   2.0291   0.5526   13.764   2.0898   13.973   1.9774 -0.2093258 2.877043 
1 1 1   36    6   20 o   16.862   1.0447   2.9255   0.3503   2.6188   0.5014   3.2179   0.4896   15.969   1.5698   17.755   1.3788 -1.786021 2.089339 
1 1 1   36    6   21 o   8.1443   1.7854   0.7192   0.3226   0.8103   0.4548   0.6270   0.4576   8.5750   2.4994   7.7135   2.5502 0.8615112 3.570819 
1 1 1   36    6   22 o   19.389   0.8320   3.8296   0.3218   3.8686   0.4413   3.7853   0.4704   19.507   1.1311   19.270   1.2205 0.2370682 1.664033 
1 1 1   36    6   23 o   6.4637   1.6789   0.3680   0.2955   0.5454   0.4001   0.1550   0.4383   7.1971   2.3847   5.7304   2.3640 1.466744 3.357886 
1 1 1   36    6   24 o   29.847   0.5708   8.9944   0.3400   9.0127   0.4659   8.9735   0.4973   29.889   0.7793   29.804   0.8343 0.8424568E-01 1.141664 
1 1 1   36    6   25 o   20.822   0.6968   4.3953   0.2895   4.3089   0.3944   4.4962   0.4262   20.609   0.9568   21.034   1.0132 -0.4249859 1.393532 
1 1 1   36    6   26 o   7.4369   1.4698   0.6036   0.2486   0.9259   0.3464   0.2610   0.3571   9.1721   1.9472   5.7017   2.2022 3.470387 2.939642 
1 1 1   36    6   27 o   14.500   0.8344   2.1577   0.2417   2.1625   0.3345   2.1525   0.3497   14.526   1.1512   14.474   1.2080 0.5148602E-01 1.668743 
1 1 1   36    6   28 o   9.2515   1.2431   0.9198   0.2247   0.7780   0.3084   1.0801   0.3280   8.3758   1.8865   10.127   1.6193 -1.751407 2.486134 
1 1 1   36    6   29 o   5.4845   1.4351   0.2682   0.2117   0.1691   0.2919   0.3783   0.3075   4.9410   1.9690   6.0280   2.0883 -1.086956 2.870153 
1 1 1   36    6   30 o   20.344   0.5209   4.1967   0.2119   4.1319   0.2979   4.2631   0.3015   20.184   0.7381   20.503   0.7352 -0.3190918 1.041779 
1 1 1   36    6   31 o   10.601   1.0217   1.2188   0.2097   1.0661   0.3265   1.3259   0.2736   9.9324   1.6437   11.270   1.2138 -1.337217 2.043337 
1 1 1   36    6   32 o   12.308   0.7446   1.5695   0.1832   1.5339   0.2560   1.6070   0.2624   12.165   1.0522   12.451   1.0538 -0.2857952 1.489151 
1 1 1   36    6   33 f   19.379   0.4682   3.8119   0.1813   3.7199   0.2507   3.9128   0.2626   19.137   0.6549   19.621   0.6692 -0.4833679 0.9363502 
1 1 1   36    6   34 o   14.296   0.6163   2.1233   0.1733   2.2022   0.2281   2.0156   0.2664   14.657   0.7783   13.936   0.9559 0.7211914 1.232690 
1 1 1   36    6   35 o   13.760   0.5568   1.9479   0.1532   1.8810   0.2155   2.0163   0.2178   13.516   0.7970   14.004   0.7777 -0.4872189 1.113593 
1 1 1   36    6   36 o   7.9568   0.9101   0.6933   0.1415   0.7602   0.2042   0.6316   0.1961   8.4033   1.2152   7.5103   1.3552 0.8929682 1.820255 
1 1 1   36    6   37 o   12.212   0.5498   1.5426   0.1342   1.6161   0.1913   1.4714   0.1883   12.504   0.7650   11.919   0.7898 0.5857191 1.099576 
1 1 1   36    6   38 o   10.375   0.6040   1.1261   0.1253   1.0865   0.1772   1.1657   0.1771   10.184   0.8700   10.566   0.8380 -0.3817253 1.207944 
1 1 1   36    6   39 o   12.210   0.5131   1.5600   0.1240   1.7079   0.1695   1.3900   0.1818   12.876   0.6583   11.543   0.7873 1.332586 1.026255 
1 1 1   36    6   40 o   3.7316   1.0135   0.1334   0.1086   0.0787   0.1594   0.1809   0.1485   3.4284   1.4207   4.0347   1.4458 -0.6062176 2.027003 
1 1 1   36    6   41 o   2.9592   0.9058   0.0236   0.0992  -0.0013   0.1419   0.0474   0.1387   2.8489   1.2604   3.0695   1.3013 -0.2206004 1.811623 
1 1 1   36    6   42 o   2.9622   0.8771   0.0368   0.0919   0.1183   0.1298  -0.0453   0.1302   3.4097   1.3254   2.5147   1.1491 0.8950422 1.754191 
1 1 1   36    6   43 o   3.7447   0.9027   0.1622   0.0896   0.2542   0.1215   0.0526   0.1326   4.5087   1.2849   2.9807   1.2683 1.528015 1.805432 
1 1 1   36    6   44 o   3.1532   0.8618   0.0989   0.0773   0.0808   0.1077   0.1182   0.1111   3.0007   1.1959   3.3058   1.2413 -0.3051057 1.723605 
1 1 1   36    6   45 o   4.8035   0.7157   0.2613   0.0686   0.1647   0.0924   0.3798   0.1024   3.7152   1.1374   5.8918   0.8690 -2.176611 1.431432 
1 1 1   36    6   46 o   6.2867   0.5700   0.4328   0.0663   0.2835   0.0908   0.6037   0.0971   4.9952   0.9429   7.5782   0.6407 -2.582985 1.139958 
1 1 1   36    6   47 o   2.0497   0.6720  -0.0662   0.0666  -0.1123   0.0918  -0.0150   0.0968   1.8054   0.8683   2.2940   1.0258 -0.4886160 1.343935 
1 1 1   36    6   48 o   2.4102   0.7440  -0.0060   0.0699   0.0514   0.1000  -0.0610   0.0979   2.7368   1.1290   2.0836   0.9694 0.6532028 1.488037 
1 1 1   36    6   49 o   2.5122   0.7537   0.0168   0.0676   0.0691   0.0979  -0.0307   0.0934   2.8508   1.1391   2.1735   0.9874 0.6773448 1.507497 
1 1 1   36    6   50 o   2.6340   0.7114   0.0552   0.0545   0.0129   0.0750   0.1024   0.0793   2.2176   0.9492   3.0503   1.0599 -0.8326905 1.422764 
1 1 1   36    6   51 o   2.9780   0.7110   0.0967   0.0510   0.0723   0.0720   0.1213   0.0723   2.7060   1.0027   3.2501   1.0083 -0.5440533 1.422026 
1 1 1   36    6   52 o   3.1935   0.6619   0.1162   0.0457   0.1391   0.0641   0.0925   0.0651   3.4894   0.9095   2.8977   0.9618 0.5917263 1.323712 
1 1 1   36    6   53 o   2.0733   0.6195   0.0142   0.0442   0.0196   0.0626   0.0087   0.0625   2.1192   0.8851   2.0274   0.8670 0.9180808E-01 1.238952 
1 1 1   36    6   54 o   2.4947   0.6157   0.0592   0.0395   0.0273   0.0548   0.0938   0.0571   2.0920   0.8454   2.8974   0.8955 -0.8054008 1.231455 
1 1 1   36    7    0 o   49.338   0.5511   24.412   0.7686   24.412   0.7686   24.412   0.7686   49.338   0.7793   49.338   0.7793 0.000000 0.000000 
1 1 1   36    7    1 o   19.822   1.0134   3.9834   0.4016   4.1398   0.5728   3.8322   0.5632   20.207   1.4172   19.436   1.4490 0.7712173 2.026822 
1 1 1   36    7    2 o   29.479   0.7579   8.7445   0.4449   8.9113   0.6633   8.6080   0.5999   29.724   1.1157   29.233   1.0260 0.4909019 1.515710 
1 1 1   36    7    3 o   11.152   1.7533   1.3444   0.3812   1.3815   0.5381   1.3070   0.5402   11.315   2.4469   10.988   2.5119 0.3266544 3.506694 
1 1 1   36    7    4 o   31.732   0.6874   10.137   0.4362   10.346   0.6180   9.9294   0.6158   32.060   0.9638   31.404   0.9805 0.6555119 1.374819 
1 1 1   36    7    5 o   18.888   1.0499   3.6210   0.3964   3.5232   0.5502   3.7266   0.5717   18.625   1.4770   19.151   1.4926 -0.5268059 2.099872 
1 1 1   36    7    6 f   18.857   1.1135   3.6587   0.4153   3.2085   0.6066   4.0559   0.5698   17.723   1.7113   19.991   1.4251 -2.268063 2.226975 
1 1 1   36    7    7 o   29.049   0.7122   8.4949   0.4136   8.1823   0.5756   8.8285   0.5946   28.496   1.0100   29.601   1.0044 -1.104982 1.424352 
1 1 1   36    7    8 o   34.479   0.6400   11.962   0.4413   11.911   0.6205   12.014   0.6278   34.406   0.9018   34.552   0.9085 -0.1465263 1.280093 
1 1 1   36    7    9 o   23.809   0.8501   5.6962   0.4026   5.4012   0.5371   6.0748   0.6083   23.118   1.1617   24.499   1.2415 -1.380980 1.700220 
1 1 1   36    7   10 o   7.9237   1.8802   0.6299   0.3530   0.5290   0.4882   0.7404   0.5109   7.4471   2.6262   8.4003   2.6913 -0.9531946 3.760361 
1 1 1   36    7   11 o   19.014   0.9518   3.6591   0.3609   3.5371   0.4890   3.8051   0.5349   18.674   1.3092   19.353   1.3820 -0.6788158 1.903655 
1 1 1   36    7   12 o   7.1266   1.7861   0.4405   0.3318   0.1907   0.4598   0.7117   0.4791   6.0405   2.4454   8.2127   2.6039 -2.172286 3.572177 
1 1 1   36    7   13 o   16.699   1.0102   2.8401   0.3373   2.9302   0.4771   2.7500   0.4768   16.969   1.4059   16.429   1.4511 0.5394001 2.020475 
1 1 1   36    7   14 o   14.817   1.1517   2.2506   0.3411   2.1525   0.4815   2.3494   0.4832   14.486   1.6621   15.149   1.5948 -0.6632080 2.303437 
1 1 1   36    7   15 o   29.165   0.6563   8.5764   0.3828   8.6973   0.5461   8.4596   0.5367   29.366   0.9297   28.963   0.9265 0.4032555 1.312588 
1 1 1   36    7   16 o   20.432   0.9099   4.2278   0.3705   4.4758   0.5524   4.0250   0.4996   20.965   1.3174   19.898   1.2554 1.067402 1.819766 
1 1 1   36    7   17 o   9.3248   1.8049   0.9770   0.3643   0.5874   0.5359   1.3119   0.4968   7.7180   2.7483   10.932   2.3404 -3.213521 3.609799 
1 1 1   36    7   18 o   20.094   0.9318   4.1058   0.3735   4.3661   0.5535   3.8883   0.5060   20.669   1.3389   19.519   1.2962 1.150385 1.863503 
1 1 1   36    7   19 o   14.944   1.2278   2.3023   0.3624   1.8450   0.4910   2.8496   0.5371   13.290   1.8472   16.599   1.6179 -3.309354 2.455556 
1 1 1   36    7   20 f   17.116   1.0349   3.0092   0.3507   2.9683   0.4634   3.0640   0.5367   17.013   1.3618   17.219   1.5586 -0.2056065 2.069713 
1 1 1   36    7   21 o   16.376   1.0393   2.8140   0.3329   3.0789   0.4419   2.4664   0.5061   17.344   1.2738   15.407   1.6425 1.937577 2.078553 
1 1 1   36    7   22 o   5.8761   1.6747   0.2185   0.3030   0.2374   0.4247   0.1990   0.4324   5.9290   2.3708   5.8232   2.3660 0.1057787 3.349447 
1 1 1   36    7   23 o   20.664   0.6578   4.3298   0.2716   4.2884   0.3752   4.3754   0.3936   20.566   0.9122   20.762   0.9479 -0.1960106 1.315516 
1 1 1   36    7   24 o   6.1891   1.5171   0.3738   0.2396   0.5476   0.3319   0.1846   0.3463   7.0507   2.1545   5.3275   2.1365 1.723150 3.034223 
1 1 1   36    7   25 f   21.771   0.5582   4.7971   0.2431   4.7696   0.3432   4.8248   0.3443   21.708   0.7906   21.834   0.7883 -0.1259651 1.116465 
1 1 1   36    7   26 o   9.7898   1.1512   1.0392   0.2155   1.2749   0.3040   0.8009   0.3057   11.075   1.3725   8.5048   1.8486 2.570185 2.302394 
1 1 1   36    7   27 o   9.1706   1.1434   0.9047   0.2047   0.8223   0.2873   0.9896   0.2917   8.6467   1.7223   9.6945   1.5044 -1.047808 2.286777 
1 1 1   36    7   28 f   17.713   0.5824   3.1947   0.2063   3.2799   0.2928   3.1108   0.2907   17.951   0.8156   17.476   0.8316 0.4746742 1.164797 
1 1 1   36    7   29 o   8.9392   1.0735   0.8669   0.1861   1.0031   0.2664   0.7371   0.2600   9.7439   1.3671   8.1345   1.6556 1.609385 2.147061 
1 1 1   36    7   30 o   16.671   0.6180   2.8718   0.2021   2.7232   0.3132   2.9778   0.2646   16.254   0.9636   17.088   0.7742 -0.8332844 1.236088 
1 1 1   36    7   31 o   19.360   0.4736   3.8075   0.1833   3.6885   0.2559   3.9329   0.2628   19.049   0.6716   19.672   0.6679 -0.6225300 0.9471586 
1 1 1   36    7   32 o   21.756   0.4107   4.7999   0.1786   4.6934   0.2533   4.9053   0.2520   21.511   0.5887   22.000   0.5727 -0.4886017 0.8213013 
1 1 1   36    7   33 o   11.787   0.7578   1.4645   0.1731   1.4713   0.2200   1.4535   0.2804   11.898   0.9244   11.675   1.2010 0.2228231 1.515564 
1 1 1   36    7   34 o   7.3874   0.9864   0.6090   0.1425   0.6705   0.2017   0.5478   0.2013   7.8661   1.2824   6.9086   1.4991 0.9575071 1.972779 
1 1 1   36    7   35 f   8.8960   0.7678   0.8548   0.1344   0.7302   0.1969   0.9637   0.1840   8.2202   1.1977   9.5718   0.9612 -1.351603 1.535695 
1 1 1   36    7   36 o   10.190   0.6272   1.0895   0.1273   0.9742   0.1786   1.2086   0.1816   9.6191   0.9282   10.761   0.8437 -1.141643 1.254305 
1 1 1   36    7   37 o   3.8288   1.0541   0.1204   0.1200   0.2051   0.1726   0.0410   0.1670   4.3272   1.5578   3.3304   1.4204 0.9967294 2.108183 
1 1 1   36    7   38 o   5.6700   0.9845   0.3814   0.1110   0.3544   0.1565   0.4086   0.1575   5.4468   1.4215   5.8932   1.3624 -0.4464555 1.968912 
1 1 1   36    7   39 o   2.9341   0.9044   0.0094   0.1009  -0.0345   0.1428   0.0532   0.1426   2.7212   1.2300   3.1471   1.3262 -0.4258440 1.808829 
1 1 1   36    7   40 o   6.5945   0.7843   0.4982   0.0995   0.4733   0.1509   0.5175   0.1324   6.3222   1.2375   6.8667   0.9637 -0.5444736 1.568536 
1 1 1   36    7   41 o   2.9433   0.8591   0.0306   0.0903  -0.0860   0.1284   0.1448   0.1270   2.3206   1.0885   3.5660   1.3295 -1.245362 1.718223 
1 1 1   36    7   42 o   2.3787   0.7701  -0.0434   0.0827  -0.0702   0.1158  -0.0155   0.1182   2.2480   1.0492   2.5093   1.1275 -0.2612953 1.540150 
1 1 1   36    7   43 o   2.5947   0.7992   0.0002   0.0782  -0.0481   0.1023   0.0677   0.1211   2.1935   1.0091   2.9959   1.2397 -0.8024466 1.598477 
1 1 1   36    7   44 o   3.0108   0.8053   0.0901   0.0679   0.1177   0.0925   0.0578   0.1000   3.2406   1.1428   2.7810   1.1350 0.4595840 1.610688 
1 1 1   36    7   45 o   2.3651   0.7352   0.0001   0.0674   0.0113   0.0958  -0.0108   0.0948   2.4345   1.0578   2.2956   1.0213 0.1389346 1.470354 
1 1 1   36    7   46 o   9.9925   0.3075   1.0220   0.0614   1.0240   0.0878   1.0201   0.0860   9.9999   0.4390   9.9851   0.4307 0.1480389E-01 0.6149710 
1 1 1   36    7   47 o   2.9775   0.7266   0.0848   0.0590   0.1584   0.0821   0.0065   0.0847   3.6688   1.0600   2.2862   0.9940 1.382552 1.453155 
1 1 1   36    7   48 o   2.1646   0.6757  -0.0068   0.0576   0.0096   0.0793  -0.0251   0.0838   2.2441   0.9684   2.0852   0.9425 0.1588609 1.351372 
1 1 1   36    7   49 o   1.9960   0.6460  -0.0441   0.0591  -0.0058   0.0812  -0.0874   0.0863   2.1676   0.9569   1.8243   0.8680 0.3432642 1.291914 
1 1 1   36    7   50 o   1.9571   0.6306  -0.0332   0.0547  -0.0362   0.0792  -0.0305   0.0757   1.9660   0.8975   1.9482   0.8860 0.1776195E-01 1.261173 
1 1 1   36    7   51 o   2.0122   0.6067   0.0035   0.0441  -0.0246   0.0613   0.0337   0.0634   1.7704   0.8028   2.2540   0.9099 -0.4836231 1.213448 
1 1 1   36    7   52 o   2.4242   0.6143   0.0573   0.0385   0.0740   0.0536   0.0396   0.0552   2.6255   0.8731   2.2229   0.8643 0.4025912 1.228588 
1 1 1   36    7   53 o   2.3893   0.6074   0.0551   0.0376   0.0394   0.0534   0.0705   0.0529   2.2018   0.8512   2.5767   0.8667 -0.3749418 1.214791 
1 1 1   36    8    0 o   14.686   1.2469   2.2759   0.5055   2.2759   0.5055   2.2759   0.5055   14.686   1.7634   14.686   1.7634 0.000000 0.000000 
1 1 1   36    8    1 o   7.3842   1.8496   0.5142   0.3442   0.6125   0.4849   0.4143   0.4886   7.7857   2.6251   6.9828   2.6065 0.8028274 3.699297 
1 1 1   36    8    2 o   7.9682   1.9004   0.6454   0.3599   0.5793   0.5332   0.7007   0.4877   7.7576   2.7435   8.1789   2.6305 -0.4213643 3.800824 
1 1 1   36    8    3 o   10.824   1.6441   1.2684   0.3455   1.3658   0.4904   1.1725   0.4868   11.264   2.2564   10.384   2.3919 0.8802319 3.288283 
1 1 1   36    8    4 o   6.3951   1.7763   0.2696   0.3351   0.1561   0.4786   0.3789   0.4694   6.0181   2.4743   6.7721   2.5494 -0.7540202 3.552669 
1 1 1   36    8    5 o   9.3257   1.8029   0.9418   0.3498   0.7492   0.4837   1.1531   0.5065   8.3850   2.6090   10.266   2.4891 -1.881239 3.605873 
1 1 1   36    8    6 o   26.249   0.7164   6.9520   0.3760   6.9070   0.5235   7.0001   0.5403   26.164   1.0004   26.334   1.0258 -0.1697693 1.432862 
1 1 1   36    8    7 o   10.717   1.6732   1.2353   0.3490   1.4656   0.5207   1.0476   0.4702   11.644   2.3180   9.7907   2.4135 1.853455 3.346418 
1 1 1   36    8    8 o   32.047   0.6167   10.343   0.3953   10.311   0.5551   10.376   0.5629   31.999   0.8674   32.096   0.8770 -0.9688759E-01 1.233495 
1 1 1   36    8    9 o   38.751   0.5471   15.097   0.4239   14.841   0.5916   15.367   0.6077   38.415   0.7700   39.087   0.7774 -0.6725311 1.094156 
1 1 1   36    8   10 o   10.358   1.7765   1.0969   0.3645   0.7442   0.4613   1.6827   0.5946   8.3084   2.5405   12.407   2.4838 -4.098365 3.552907 
1 1 1   36    8   11 o   15.256   1.0842   2.3949   0.3290   2.1372   0.4687   2.6451   0.4620   14.421   1.6252   16.091   1.4356 -1.669952 2.168430 
1 1 1   36    8   12 o   12.572   1.3210   1.6811   0.3156   2.1128   0.4494   1.2614   0.4432   14.342   1.5668   10.801   2.1273 3.541496 2.642063 
1 1 1   36    8   13 o   23.712   0.7025   5.6792   0.3326   5.2306   0.4616   6.1634   0.4796   22.734   1.0152   24.691   0.9712 -1.956511 1.404941 
1 1 1   36    8   14 o   13.271   1.2850   1.8303   0.3405   1.7854   0.4663   1.8816   0.4985   13.108   1.7786   13.434   1.8551 -0.3264551 2.570000 
1 1 1   36    8   15 o   5.4177   1.6248   0.0117   0.3201   0.2523   0.4319  -0.2815   0.4768   6.0559   2.4008   4.7795   2.1901 1.276377 3.249662 
1 1 1   36    8   16 o   7.9727   1.7680   0.6974   0.3155   0.7736   0.4239   0.6028   0.4723   8.3529   2.4063   7.5924   2.5910 0.7605534 3.536019 
1 1 1   36    8   17 f   25.823   0.7155   6.7901   0.3627   6.9042   0.4724   6.6262   0.5661   26.125   0.9041   25.521   1.1091 0.6048374 1.430905 
1 1 1   36    8   18 o   14.329   1.1046   2.1306   0.3160   2.2323   0.4426   2.0249   0.4514   14.696   1.5059   13.963   1.6165 0.7337523 2.209223 
1 1 1   36    8   19 o   13.432   1.0991   1.8647   0.2946   1.7114   0.4029   2.0407   0.4318   12.836   1.5694   14.027   1.5392 -1.190806 2.198213 
1 1 1   36    8   20 o   10.961   1.2763   1.2848   0.2732   1.2174   0.3907   1.3493   0.3822   10.573   1.9185   11.349   1.6839 -0.7758360 2.552693 
1 1 1   36    8   21 o   15.482   0.8142   2.4548   0.2516   2.4621   0.3453   2.4466   0.3673   15.519   1.1126   15.446   1.1889 0.7275486E-01 1.628313 
1 1 1   36    8   22 o   4.7619   1.4347   0.0459   0.2406   0.0211   0.3445   0.0695   0.3361   4.7028   2.0240   4.8210   2.0339 -0.1182470 2.869334 
1 1 1   36    8   23 o   5.2159   1.4051   0.0994   0.2372  -0.2871   0.3371   0.4785   0.3339   3.7904   1.7754   6.6413   2.1783 -2.850818 2.810194 
1 1 1   36    8   24 o   7.4898   1.4479   0.6344   0.2230   0.6298   0.3195   0.6388   0.3114   7.4593   2.0701   7.5203   2.0248 -0.6104803E-01 2.895717 
1 1 1   36    8   25 f   8.8552   1.1504   0.8488   0.1993   0.8015   0.2829   0.8953   0.2808   8.5141   1.7215   9.1964   1.5266 -0.6822872 2.300889 
1 1 1   36    8   26 f   4.0438   1.2486  -0.0086   0.1907  -0.0003   0.2663  -0.0174   0.2731   4.0500   1.7617   4.0376   1.7700 0.1238918E-01 2.497277 
1 1 1   36    8   27 o   9.8191   0.9474   1.0180   0.1850   1.1624   0.2660   0.8830   0.2573   10.521   1.2642   9.1168   1.4113 1.404676 1.894749 
1 1 1   36    8   28 o   4.8867   1.2977   0.2218   0.1730   0.1746   0.2456   0.2684   0.2439   4.6366   1.8189   5.1367   1.8515 -0.5000687 2.595473 
1 1 1   36    8   29 o   10.741   0.7772   1.2096   0.1664   1.1250   0.2390   1.2891   0.2317   10.351   1.1546   11.131   1.0407 -0.7791443 1.554399 
1 1 1   36    8   30 o   8.8886   0.9691   0.8825   0.1618   0.6375   0.2322   1.1138   0.2256   7.4784   1.5989   10.299   1.0954 -2.820270 1.938126 
1 1 1   36    8   31 o   5.2203   1.2097   0.2976   0.1527   0.4334   0.2190   0.1690   0.2131   6.0711   1.7231   4.3695   1.6983 1.701628 2.419380 
1 1 1   36    8   32 o   3.9875   1.1246   0.0925   0.1436   0.2304   0.2044  -0.0416   0.2016   4.6689   1.6940   3.3061   1.4794 1.362827 2.249103 
1 1 1   36    8   33 o   4.9000   1.1173   0.2676   0.1322   0.3902   0.1855   0.1409   0.1886   5.7565   1.5685   4.0435   1.5917 1.712968 2.234685 
1 1 1   36    8   34 o   8.0483   0.7930   0.6977   0.1275   0.7368   0.1806   0.6589   0.1800   8.2895   1.0894   7.8072   1.1528 0.4822598 1.586069 
1 1 1   36    8   35 o   3.1946   0.9913  -0.0113   0.1232   0.0610   0.1814  -0.0733   0.1680   3.5334   1.4926   2.8558   1.3050 0.6776695 1.982616 
1 1 1   36    8   36 o   7.0362   0.8325   0.5572   0.1124   0.4423   0.1591   0.6717   0.1588   6.1671   1.3279   7.9053   1.0044 -1.738221 1.664986 
1 1 1   36    8   37 o   4.5809   0.9639   0.2472   0.1034   0.1186   0.1485   0.3684   0.1442   3.5840   1.4118   5.5778   1.3126 -1.993730 1.927759 
1 1 1   36    8   38 o   2.4711   0.8129  -0.1065   0.1003  -0.2001   0.1408  -0.0100   0.1429   2.1361   1.0385   2.8060   1.2509 -0.6699452 1.625756 
1 1 1   36    8   39 o   3.3777   0.9306   0.1163   0.0905   0.1179   0.1311   0.1149   0.1251   3.4007   1.3300   3.3547   1.3018 0.4597950E-01 1.861119 
1 1 1   36    8   40 o   4.6926   0.8959   0.2664   0.0884   0.3728   0.1333   0.1827   0.1182   5.5242   1.2371   3.8611   1.2961 1.663034 1.791744 
1 1 1   36    8   41 o   3.0417   0.8562   0.0822   0.0790   0.1091   0.1110   0.0545   0.1124   3.2314   1.2329   2.8520   1.1882 0.3793955 1.712313 
1 1 1   36    8   42 o   2.7521   0.8073   0.0501   0.0729   0.0529   0.1007   0.0470   0.1057   2.7526   1.1338   2.7516   1.1496 0.9236336E-03 1.614616 
1 1 1   36    8   43 o   2.7106   0.7984   0.0461   0.0707   0.0445   0.0916   0.0485   0.1112   2.6180   1.0806   2.8032   1.1755 -0.1851814 1.596711 
1 1 1   36    8   44 f   1.9730   0.6556  -0.0751   0.0663  -0.0675   0.0950  -0.0823   0.0925   2.0193   0.9452   1.9266   0.9088 0.9274483E-01 1.311232 
1 1 1   36    8   45 o   7.3339   0.3597   0.5472   0.0523   0.4998   0.0684   0.6137   0.0810   6.9654   0.4910   7.7024   0.5258 -0.7370152 0.7194214 
1 1 1   36    8   46 o   3.5555   0.7318   0.1470   0.0550   0.1384   0.0747   0.1573   0.0814   3.4529   1.0151   3.6581   1.0543 -0.2052519 1.463542 
1 1 1   36    8   47 o   3.4188   0.7241   0.1376   0.0537   0.1532   0.0694   0.1142   0.0850   3.6494   0.9437   3.1881   1.0986 0.4613161 1.448262 
1 1 1   36    8   48 o   2.0642   0.6443  -0.0078   0.0522  -0.0180   0.0723   0.0033   0.0753   1.9754   0.8850   2.1529   0.9366 -0.1774824 1.288620 
1 1 1   36    8   49 o   3.5874   0.6301   0.1435   0.0449   0.1211   0.0592   0.1737   0.0687   3.2654   0.8849   3.9095   0.8972 -0.6441050 1.260162 
1 1 1   36    8   50 f   2.2076   0.6405   0.0257   0.0458   0.0455   0.0649   0.0061   0.0645   2.3815   0.9350   2.0337   0.8755 0.3478012 1.280946 
1 1 1   36    8   51 o   4.5390   0.4277   0.2154   0.0387   0.1961   0.0541   0.2356   0.0555   4.3238   0.6256   4.7543   0.5833 -0.4305191 0.8553054 
1 1 1   36    9    0 o   20.235   0.8074   4.1623   0.4590   4.1623   0.4590   4.1623   0.4590   20.235   1.1419   20.235   1.1419 0.000000 0.000000 
1 1 1   36    9    1 o   21.569   0.7586   4.7121   0.3267   5.0769   0.4653   4.3575   0.4587   22.401   1.0386   20.737   1.1061 1.663902 1.517298 
1 1 1   36    9    2 o   13.799   1.1635   1.9514   0.3198   2.2180   0.4687   1.7192   0.4374   14.689   1.5953   12.910   1.6940 1.779181 2.326969 
1 1 1   36    9    3 o   4.9346   1.5371  -0.1159   0.3005  -0.2845   0.4180   0.0643   0.4322   4.4252   2.0373   5.4439   2.3021 -1.018669 3.074125 
1 1 1   36    9    4 o   10.588   1.5230   1.2148   0.3115   1.1455   0.4311   1.2905   0.4505   10.258   2.1682   10.917   2.1394 -0.6593342 3.046043 
1 1 1   36    9    5 o   13.681   1.1767   1.9313   0.3219   1.9243   0.4520   1.9385   0.4586   13.658   1.6548   13.704   1.6734 -0.4572487E-01 2.353431 
1 1 1   36    9    6 o   42.349   0.5602   18.077   0.4731   17.942   0.6940   18.194   0.6467   42.189   0.8225   42.510   0.7607 -0.3202934 1.120316 
1 1 1   36    9    7 f   20.321   0.8601   4.1895   0.3480   4.3492   0.5210   4.0609   0.4676   20.656   1.2612   19.986   1.1698 0.6700630 1.720187 
1 1 1   36    9    8 o   10.872   1.4698   1.2826   0.3078   1.3525   0.4341   1.2119   0.4364   11.200   2.0112   10.543   2.1439 0.6567602 2.939557 
1 1 1   36    9    9 o   16.719   0.9737   2.8423   0.3243   2.5600   0.4383   3.1841   0.4822   15.805   1.3865   17.633   1.3675 -1.827293 1.947377 
1 1 1   36    9   10 o   8.4074   1.7101   0.7785   0.3017   0.7331   0.4052   0.8351   0.4520   8.1539   2.3537   8.6609   2.4814 -0.5070496 3.420133 
1 1 1   36    9   11 o   16.962   0.9984   3.0661   0.3246   3.5222   0.4258   2.4334   0.5015   18.602   1.1444   15.322   1.6364 3.280010 1.996852 
1 1 1   36    9   12 o   21.231   0.8017   4.5953   0.3375   4.6413   0.4503   4.5364   0.5098   21.378   1.0533   21.084   1.2090 0.2941399 1.603441 
1 1 1   36    9   13 o   14.915   1.0851   2.3099   0.3201   2.3730   0.4261   2.2283   0.4850   15.190   1.4024   14.640   1.6563 0.5499544 2.170244 
1 1 1   36    9   14 o   15.835   1.0014   2.5971   0.3121   2.6719   0.4106   2.4949   0.4803   16.151   1.2712   15.519   1.5475 0.6323566 2.002733 
1 1 1   36    9   15 o   12.380   1.0861   1.5846   0.2683   1.5162   0.3654   1.6647   0.3954   12.098   1.5100   12.661   1.5615 -0.5631657 2.172174 
1 1 1   36    9   16 o   17.003   0.7707   2.9331   0.2612   2.7741   0.3523   3.1275   0.3893   16.500   1.0675   17.505   1.1120 -1.005585 1.541451 
1 1 1   36    9   17 o   5.1910   1.4972   0.1468   0.2445   0.1368   0.3276   0.1593   0.3675   5.0428   2.0558   5.3392   2.1773 -0.2964268 2.994426 
1 1 1   36    9   18 o   12.937   0.9110   1.7433   0.2330   1.9458   0.3208   1.5172   0.3391   13.776   1.1645   12.098   1.4012 1.677961 1.821938 
1 1 1   36    9   19 o   21.267   0.5543   4.5826   0.2351   4.6546   0.3221   4.5005   0.3439   21.456   0.7507   21.078   0.8159 0.3788242 1.108689 
1 1 1   36    9   20 o   13.143   0.8983   1.7901   0.2354   1.6920   0.3399   1.8804   0.3263   12.776   1.3304   13.510   1.2075 -0.7345905 1.796641 
1 1 1   36    9   21 o   12.377   0.9200   1.5821   0.2233   2.0339   0.3295   1.1985   0.3036   14.046   1.1730   10.709   1.4176 3.337404 1.840016 
1 1 1   36    9   22 o   18.906   0.5946   3.6294   0.2246   3.8303   0.3268   3.4496   0.3091   19.400   0.8423   18.412   0.8395 0.9881096 1.189162 
1 1 1   36    9   23 o   10.870   0.9876   1.2594   0.2119   1.0762   0.3071   1.4257   0.2926   10.052   1.5278   11.687   1.2518 -1.635814 1.975149 
1 1 1   36    9   24 o   7.5072   1.3625   0.6507   0.2060   0.6090   0.2945   0.6906   0.2884   7.2512   1.9767   7.7631   1.8756 -0.5119190 2.724911 
1 1 1   36    9   25 o   6.9035   1.3598   0.5503   0.1955   0.6273   0.2822   0.4793   0.2710   7.3569   1.9038   6.4502   1.9421 0.9067020 2.719560 
1 1 1   36    9   26 o   8.2728   1.1523   0.7599   0.1869   0.8885   0.2694   0.6406   0.2595   9.0762   1.4838   7.4694   1.7634 1.606792 2.304602 
1 1 1   36    9   27 o   10.945   0.7572   1.2523   0.1657   1.2730   0.2330   1.2311   0.2357   11.044   1.0551   10.847   1.0863 0.1970186 1.514327 
1 1 1   36    9   28 o   10.150   0.7668   1.0841   0.1554   1.0097   0.2197   1.1585   0.2197   9.7841   1.1226   10.517   1.0447 -0.7326269 1.533510 
1 1 1   36    9   29 f   7.9517   1.0621   0.7178   0.1615   0.6647   0.2522   0.7548   0.2104   7.5244   1.7137   8.3790   1.2553 -0.8545961 2.124225 
1 1 1   36    9   30 o   4.0382   1.1405   0.1280   0.1395   0.1044   0.1991   0.1507   0.1955   3.9236   1.6016   4.1528   1.6243 -0.2292852 2.281085 
1 1 1   36    9   31 o   3.1871   1.0201  -0.0581   0.1391  -0.0525   0.2023  -0.0632   0.1915   3.2503   1.4671   3.1239   1.4177 0.1263976 2.040113 
1 1 1   36    9   32 o   3.3027   1.0302  -0.0052   0.1326   0.0022   0.1783  -0.0145   0.1984   3.2599   1.4296   3.3455   1.4838 -0.8554769E-01 2.060497 
1 1 1   36    9   33 o   5.9171   1.0088   0.4143   0.1205   0.2981   0.1709   0.5294   0.1700   5.0081   1.5491   6.8262   1.2925 -1.818098 2.017532 
1 1 1   36    9   34 o   14.198   0.4501   2.0763   0.1278   2.0718   0.1829   2.0806   0.1786   14.177   0.6450   14.219   0.6281 -0.4116058E-01 0.9002808 
1 1 1   36    9   35 o   4.0554   0.9965   0.1588   0.1066   0.3093   0.1616   0.0427   0.1419   5.0147   1.4980   3.0962   1.3147 1.918441 1.993044 
1 1 1   36    9   36 o   5.4651   0.8950   0.3545   0.0959   0.3906   0.1406   0.3231   0.1312   5.7350   1.2599   5.1953   1.2715 0.5397701 1.789982 
1 1 1   36    9   37 o   4.1311   0.9556   0.2095   0.0914   0.2384   0.1311   0.1821   0.1274   4.3700   1.3582   3.8922   1.3446 0.4777913 1.911199 
1 1 1   36    9   38 o   3.9550   0.9366   0.1930   0.0874   0.1719   0.1211   0.2158   0.1262   3.7672   1.3101   4.1427   1.3389 -0.3754113 1.873241 
1 1 1   36    9   39 o   6.9447   0.5747   0.5224   0.0796   0.5672   0.1131   0.4784   0.1121   7.2617   0.7789   6.6277   0.8454 0.6339560 1.149495 
1 1 1   36    9   40 o   5.5605   0.7114   0.3499   0.0770   0.4168   0.1132   0.2925   0.1049   6.1384   0.9222   4.9825   1.0834 1.155845 1.422733 
1 1 1   36    9   41 o   3.0075   0.8140   0.0874   0.0698   0.1174   0.0961   0.0539   0.1015   3.2491   1.1634   2.7660   1.1388 0.4831250 1.627990 
1 1 1   36    9   42 o   2.2554   0.7148  -0.0183   0.0670  -0.0028   0.0928  -0.0351   0.0967   2.3204   1.0239   2.1904   0.9976 0.1300757 1.429543 
1 1 1   36    9   43 o   4.2835   0.7685   0.2168   0.0665   0.1759   0.0920   0.2616   0.0963   3.8372   1.1261   4.7299   1.0461 -0.8926799 1.537010 
1 1 1   36    9   44 o   2.1658   0.6826  -0.0224   0.0610  -0.0625   0.0839   0.0224   0.0887   1.8977   0.8883   2.4340   1.0367 -0.5362929 1.365232 
1 1 1   36    9   45 o   3.3892   0.7278   0.1346   0.0547   0.1572   0.0729   0.1056   0.0826   3.6848   0.9746   3.0935   1.0812 0.5912142 1.455600 
1 1 1   36    9   46 o   3.3982   0.6955   0.1374   0.0515   0.1653   0.0661   0.0940   0.0823   3.8190   0.8822   2.9774   1.0756 0.8415804 1.391077 
1 1 1   36    9   47 o   3.0005   0.6778   0.0996   0.0461   0.0829   0.0629   0.1191   0.0678   2.7748   0.9454   3.2263   0.9716 -0.4514461 1.355618 
1 1 1   36    9   48 o   2.2223   0.6301   0.0328   0.0427   0.0217   0.0582   0.0457   0.0627   2.0822   0.8603   2.3625   0.9207 -0.2802603 1.260143 
1 1 1   36    9   49 o   2.6888   0.6369   0.0779   0.0404   0.0823   0.0550   0.0727   0.0595   2.7409   0.8833   2.6366   0.9177 0.1042824 1.273729 
1 1 1   36    9   50 o   2.5590   0.6206   0.0687   0.0383   0.0702   0.0517   0.0668   0.0571   2.5668   0.8570   2.5513   0.8980 0.1548648E-01 1.241265 
1 1 1   36   10    0 o   4.1886   1.8441   0.1617   0.4291   0.1617   0.4291   0.1617   0.4291   4.1886   2.6080   4.1886   2.6080 0.000000 0.000000 
1 1 1   36   10    1 o   10.233   1.5049   1.1402   0.3039   0.8257   0.4238   1.4732   0.4361   8.6055   2.3828   11.860   1.8387 -3.254304 3.009737 
1 1 1   36   10    2 o   11.117   1.4559   1.3346   0.3151   1.2649   0.4633   1.3946   0.4298   10.703   2.2369   11.531   1.8639 -0.8272924 2.911730 
1 1 1   36   10    3 o   12.487   1.2085   1.6271   0.3006   1.7923   0.4256   1.4627   0.4246   13.146   1.6188   11.827   1.7949 1.318642 2.417067 
1 1 1   36   10    4 o   7.6311   1.6476   0.6099   0.2923   0.3116   0.4087   0.9225   0.4183   6.1658   2.3621   9.0964   2.2975 -2.930565 3.295216 
1 1 1   36   10    5 o   10.505   1.5093   1.2132   0.3062   1.0932   0.4312   1.3353   0.4348   9.9315   2.2261   11.079   2.0387 -1.147668 3.018520 
1 1 1   36   10    6 o   10.670   1.4726   1.2259   0.3005   1.0923   0.3954   1.4086   0.4623   9.9899   2.0493   11.350   2.1154 -1.359917 2.945279 
1 1 1   36   10    7 o   7.7841   1.6717   0.6685   0.2825   0.6864   0.3821   0.6470   0.4196   7.8762   2.2895   7.6919   2.4365 0.1843009 3.343433 
1 1 1   36   10    8 o   28.329   0.6072   8.1166   0.3440   8.2098   0.4857   8.0228   0.4873   28.495   0.8522   28.164   0.8651 0.3310833 1.214308 
1 1 1   36   10    9 o   7.2061   1.6971   0.5555   0.2895   0.6456   0.3844   0.4375   0.4399   7.6467   2.3153   6.7654   2.4821 0.8812871 3.394295 
1 1 1   36   10   10 o   10.273   1.4391   1.1460   0.2842   1.0027   0.3804   1.3271   0.4276   9.5288   2.0545   11.018   2.0155 -1.488835 2.878109 
1 1 1   36   10   11 o   8.4454   1.5344   0.8038   0.2615   0.8859   0.3555   0.7069   0.3862   8.9457   2.0326   7.9451   2.2991 1.000595 3.068743 
1 1 1   36   10   12 o   10.276   1.2914   1.1528   0.2549   1.2827   0.3436   0.9937   0.3802   11.094   1.5485   9.4578   2.0672 1.636306 2.582835 
1 1 1   36   10   13 o   9.1862   1.3386   0.9104   0.2422   0.7160   0.3319   1.1319   0.3542   8.0066   2.0609   10.366   1.7087 -2.359294 2.677123 
1 1 1   36   10   14 o   12.564   0.9622   1.6287   0.2411   1.5668   0.3266   1.7027   0.3574   12.313   1.3262   12.814   1.3945 -0.5008278 1.924421 
1 1 1   36   10   15 o   6.6302   1.5008   0.4728   0.2344   0.6352   0.3214   0.2883   0.3426   7.5276   2.0712   5.7329   2.1724 1.794659 3.001516 
1 1 1   36   10   16 o   5.8532   1.4735   0.3400   0.2177   0.3325   0.3029   0.3481   0.3132   5.7977   2.0660   5.9087   2.1014 -0.1109953 2.946949 
1 1 1   36   10   17 o   21.117   0.5491   4.5216   0.2317   4.6241   0.3238   4.4140   0.3317   21.369   0.7576   20.865   0.7949 0.5043621 1.098103 
1 1 1   36   10   18 o   5.8814   1.4246   0.3610   0.2037   0.4326   0.2853   0.2865   0.2910   6.2770   2.0112   5.4859   2.0180 0.7911158 2.849110 
1 1 1   36   10   19 o   17.527   0.5933   3.1287   0.2074   3.1286   0.2836   3.1289   0.3042   17.538   0.8085   17.516   0.8684 0.2176857E-01 1.186545 
1 1 1   36   10   20 o   8.7030   1.1566   0.8364   0.1939   0.8305   0.2712   0.8426   0.2773   8.6768   1.6227   8.7293   1.6486 -0.5245590E-01 2.313224 
1 1 1   36   10   21 o   10.551   0.9786   1.2142   0.1902   1.6701   0.2731   0.7848   0.2650   12.698   1.0754   8.4034   1.6354 4.294585 1.957284 
1 1 1   36   10   22 o   4.5643   1.2911   0.1436   0.1806   0.2136   0.2579   0.0761   0.2531   4.8965   1.8762   4.2320   1.7741 0.6644945 2.582223 
1 1 1   36   10   23 o   5.1180   1.3283   0.2564   0.1825   0.1571   0.2645   0.3465   0.2521   4.6356   1.8638   5.6004   1.8930 -0.9647713 2.656554 
1 1 1   36   10   24 o   8.2561   1.1120   0.7636   0.1768   0.8021   0.2558   0.7285   0.2445   8.4596   1.5708   8.0527   1.5745 0.4068632 2.224038 
1 1 1   36   10   25 o   8.5480   1.0022   0.8032   0.1670   0.7490   0.2389   0.8549   0.2334   8.1665   1.5196   8.9295   1.3069 -0.7630291 2.004328 
1 1 1   36   10   26 o   6.1442   1.2619   0.4460   0.1653   0.3832   0.2323   0.5103   0.2351   5.7185   1.8133   6.5699   1.7554 -0.8513346 2.523788 
1 1 1   36   10   27 o   8.6059   0.9691   0.8243   0.1591   1.0290   0.2277   0.6292   0.2223   9.8195   1.1595   7.3923   1.5531 2.427265 1.938153 
1 1 1   36   10   28 o   4.0762   1.1794   0.1036   0.1591  -0.0173   0.2382   0.2010   0.2137   3.6500   1.6215   4.5023   1.7130 -0.8522525 2.358705 
1 1 1   36   10   29 o   10.778   0.6571   1.2089   0.1409   1.3428   0.2124   1.1037   0.1884   11.300   0.9399   10.256   0.9185 1.044036 1.314191 
1 1 1   36   10   30 o   5.3943   1.0621   0.3424   0.1242   0.4638   0.1761   0.2223   0.1752   6.3172   1.4271   4.4714   1.5734 1.845878 2.124229 
1 1 1   36   10   31 o   5.0273   1.1089   0.2933   0.1245   0.2246   0.1657   0.3822   0.1887   4.4468   1.5337   5.6077   1.6019 -1.160895 2.217742 
1 1 1   36   10   32 o   7.0127   0.8070   0.5394   0.1131   0.5569   0.1644   0.5236   0.1558   7.1127   1.1557   6.9126   1.1268 0.2001600 1.614096 
1 1 1   36   10   33 o   4.0352   0.9876   0.1681   0.1050   0.2906   0.1517   0.0555   0.1454   4.8812   1.4499   3.1892   1.3413 1.692021 1.975212 
1 1 1   36   10   34 o   6.2353   0.8053   0.4444   0.0980   0.4169   0.1405   0.4705   0.1367   5.9571   1.2215   6.5134   1.0496 -0.5563269 1.610540 
1 1 1   36   10   35 o   2.5141   0.8227  -0.0650   0.0979  -0.0708   0.1363  -0.0589   0.1408   2.4709   1.1474   2.5573   1.1793 -0.8639002E-01 1.645403 
1 1 1   36   10   36 o   3.3881   0.9189   0.1223   0.0873   0.1426   0.1265   0.1038   0.1206   3.5419   1.3256   3.2343   1.2728 0.3076460 1.837761 
1 1 1   36   10   37 o   2.2917   0.7518  -0.0692   0.0833  -0.0187   0.1177  -0.1199   0.1179   2.4899   1.1216   2.0935   1.0013 0.3963616 1.503525 
1 1 1   36   10   38 f   2.7491   0.8188   0.0431   0.0768   0.0482   0.1072   0.0377   0.1102   2.7707   1.1576   2.7274   1.1583 0.4326868E-01 1.637558 
1 1 1   36   10   39 o   3.4709   0.8364   0.1366   0.0712   0.0933   0.0984   0.1844   0.1032   3.0461   1.1613   3.8957   1.2040 -0.8495886 1.672835 
1 1 1   36   10   40 o   2.5270   0.7674   0.0217   0.0698   0.0218   0.0987   0.0216   0.0986   2.5279   1.0855   2.5261   1.0849 0.1762152E-02 1.534726 
1 1 1   36   10   41 o   2.4263   0.7420   0.0139   0.0660   0.0183   0.0911   0.0091   0.0959   2.4303   1.0431   2.4224   1.0555 0.7902145E-02 1.483951 
1 1 1   36   10   42 o   3.2826   0.7689   0.1195   0.0606   0.0777   0.0837   0.1655   0.0878   2.8301   1.0735   3.7351   1.1010 -0.9049339 1.537710 
1 1 1   36   10   43 o   2.6211   0.7330   0.0557   0.0575   0.0738   0.0787   0.0348   0.0843   2.7630   1.0428   2.4792   1.0305 0.2838461 1.466061 
1 1 1   36   10   44 o   3.6564   0.6763   0.1511   0.0514   0.1036   0.0696   0.2078   0.0760   3.0394   0.9949   4.2734   0.9162 -1.234054 1.352520 
1 1 1   36   10   45 o   2.6861   0.7113   0.0700   0.0513   0.0767   0.0661   0.0599   0.0812   2.7186   0.9657   2.6536   1.0446 0.6495523E-01 1.422576 
1 1 1   36   10   46 o   2.7245   0.6279   0.0674   0.0442   0.0078   0.0602   0.1372   0.0651   1.9886   0.8507   3.4605   0.9237 -1.471884 1.255740 
1 1 1   36   10   47 o   2.3229   0.6292   0.0392   0.0431   0.0031   0.0603   0.0765   0.0615   1.9533   0.8439   2.6924   0.9334 -0.7391651 1.258376 
1 1 1   36   10   48 o   2.5067   0.5929   0.0559   0.0385   0.0096   0.0524   0.1103   0.0568   1.8910   0.8007   3.1224   0.8746 -1.231326 1.185805 
1 1 1   36   10   49 o   2.2570   0.6029   0.0406   0.0385   0.0143   0.0538   0.0682   0.0552   1.9550   0.8188   2.5590   0.8850 -0.6039896 1.205743 
1 1 1   36   11    0 o   5.2137   1.9820   0.4261   0.3984   0.4261   0.3984   0.4261   0.3984   5.2137   2.8029   5.2137   2.8029 0.000000 0.000000 
1 1 1   36   11    1 o   8.9685   1.4929   0.8834   0.2860   1.3522   0.4108   0.4420   0.3985   11.302   1.8172   6.6351   2.3693 4.666927 2.985895 
1 1 1   36   11    2 o   23.159   0.7047   5.4532   0.3261   5.7803   0.4685   5.1456   0.4542   23.838   0.9826   22.480   1.0103 1.357534 1.409342 
1 1 1   36   11    3 o   5.2754   1.4980   0.0248   0.2748  -0.3824   0.3870   0.4393   0.3904   3.9534   1.8631   6.5975   2.3461 -2.644091 2.995906 
1 1 1   36   11    4 o   8.3518   1.5606   0.7814   0.2664   0.6505   0.3683   0.9252   0.3860   7.6262   2.2575   9.0773   2.1555 -1.451093 3.121291 
1 1 1   36   11    5 o   4.0072   1.3119  -0.2488   0.2495  -0.2624   0.3524  -0.2352   0.3534   3.9714   1.8445   4.0430   1.8660 -0.7162881E-01 2.623760 
1 1 1   36   11    6 o   7.7721   1.6377   0.6815   0.2701   0.7003   0.3442   0.6514   0.4356   7.8986   2.1300   7.6455   2.4882 0.2530799 3.275394 
1 1 1   36   11    7 o   18.477   0.7636   3.5012   0.2788   3.5698   0.3694   3.4104   0.4251   18.721   0.9866   18.233   1.1658 0.4883575 1.527245 
1 1 1   36   11    8 o   15.221   0.9041   2.3636   0.2726   2.2068   0.3572   2.5822   0.4218   14.645   1.2195   15.798   1.3350 -1.152760 1.808167 
1 1 1   36   11    9 o   6.9563   1.6676   0.5218   0.2770   0.5559   0.3932   0.4883   0.3903   7.1211   2.3641   6.7915   2.3527 0.3296218 3.335229 
1 1 1   36   11   10 o   19.863   0.6348   4.0052   0.2507   3.9629   0.3359   4.0584   0.3767   19.762   0.8498   19.964   0.9433 -0.2028828 1.269682 
1 1 1   36   11   11 o   5.8041   1.5106   0.3202   0.2310   0.3462   0.3081   0.2869   0.3490   5.8774   2.0848   5.7307   2.1865 0.1467562 3.021156 
1 1 1   36   11   12 f   5.6259   1.4836   0.2884   0.2218   0.2559   0.2925   0.3324   0.3401   5.3562   2.0132   5.8955   2.1799 -0.5392413 2.967284 
1 1 1   36   11   13 o   7.4957   1.3887   0.6364   0.2114   0.6876   0.2940   0.5816   0.3041   7.8223   1.8962   7.1691   2.0294 0.6532831 2.777404 
1 1 1   36   11   14 o   14.378   0.7359   2.1234   0.2116   2.1330   0.3023   2.1141   0.2961   14.406   1.0493   14.349   1.0319 0.5769539E-01 1.471727 
1 1 1   36   11   15 o   21.821   0.4966   4.8223   0.2166   4.9044   0.3125   4.7464   0.3005   21.996   0.7105   21.645   0.6942 0.3506756 0.9932848 
1 1 1   36   11   16 o   4.2808   1.2635   0.0255   0.1924  -0.1706   0.2738   0.2166   0.2703   3.5635   1.6438   4.9981   1.9192 -1.434654 2.526933 
1 1 1   36   11   17 o   8.4561   1.1299   0.7829   0.1855   0.5854   0.2552   1.0044   0.2702   7.1746   1.7836   9.7375   1.3874 -2.562902 2.259700 
1 1 1   36   11   18 o   8.9591   1.0513   0.8703   0.1836   0.7832   0.2570   0.9612   0.2625   8.4035   1.5871   9.5146   1.3792 -1.111098 2.102605 
1 1 1   36   11   19 o   6.0281   1.3053   0.4096   0.1752   0.3124   0.2445   0.5121   0.2511   5.3917   1.8627   6.6644   1.8291 -1.272740 2.610601 
1 1 1   36   11   20 o   6.5916   1.2571   0.5012   0.1695   0.4766   0.2358   0.5275   0.2438   6.4275   1.7760   6.7557   1.7795 -0.3281169 2.514110 
1 1 1   36   11   21 o   4.3636   1.2313   0.1390   0.1640   0.1986   0.2300   0.0773   0.2340   4.6503   1.7747   4.0768   1.7074 0.5735383 2.462680 
1 1 1   36   11   22 o   5.3091   1.2545   0.3164   0.1574   0.3577   0.2206   0.2734   0.2248   5.5774   1.7668   5.0408   1.7815 0.5366459 2.508989 
1 1 1   36   11   23 o   3.9071   1.1491   0.0781   0.1492   0.0389   0.2094   0.1186   0.2127   3.7101   1.5867   4.1042   1.6625 -0.3941379 2.298159 
1 1 1   36   11   24 o   6.9944   1.0349   0.5697   0.1438   0.7837   0.2004   0.3427   0.2064   8.5669   1.1696   5.4219   1.7076 3.144994 2.069815 
1 1 1   36   11   25 o   7.3362   1.0344   0.6145   0.1484   0.7848   0.2115   0.4497   0.2081   8.5159   1.2420   6.1565   1.6545 2.359334 2.068766 
1 1 1   36   11   26 o   11.083   0.6477   1.2819   0.1426   1.4934   0.2084   1.0955   0.1957   11.964   0.8709   10.202   0.9591 1.761871 1.295498 
1 1 1   36   11   27 o   12.192   0.5740   1.5498   0.1396   1.4798   0.2017   1.6142   0.1934   11.907   0.8469   12.478   0.7752 -0.5714140 1.148062 
1 1 1   36   11   28 o   8.4524   0.7722   0.7657   0.1302   0.7108   0.1762   0.8317   0.1932   8.1252   1.0841   8.7796   1.1001 -0.6543884 1.544466 
1 1 1   36   11   29 o   3.4762   1.0293   0.0310   0.1279   0.1681   0.1838  -0.0979   0.1782   4.1038   1.5809   2.8487   1.3186 1.255049 2.058612 
1 1 1   36   11   30 o   3.2953   1.0023   0.0393   0.1195   0.0229   0.1724   0.0545   0.1656   3.2446   1.4145   3.3461   1.4205 -0.1014743 2.004660 
1 1 1   36   11   31 o   3.5843   1.0081   0.1175   0.1078   0.1138   0.1617   0.1204   0.1447   3.6058   1.4542   3.5629   1.3965 0.4287601E-01 2.016163 
1 1 1   36   11   32 o   2.7181   0.8606  -0.0382   0.1009  -0.1428   0.1482   0.0521   0.1377   2.3651   1.1291   3.0711   1.2991 -0.7059996 1.721220 
1 1 1   36   11   33 o   3.1549   0.9211   0.0774   0.0946   0.0656   0.1346   0.0888   0.1329   3.0905   1.2947   3.2194   1.3104 -0.1289763 1.842121 
1 1 1   36   11   34 o   2.4659   0.8007  -0.0521   0.0918  -0.1009   0.1350  -0.0101   0.1251   2.3324   1.0996   2.5994   1.1642 -0.2670126 1.601431 
1 1 1   36   11   35 o   6.3037   0.7072   0.4456   0.0852   0.3388   0.1149   0.5763   0.1271   5.3550   1.1103   7.2523   0.8762 -1.897363 1.414382 
1 1 1   36   11   36 o   7.9286   0.4761   0.6675   0.0750   0.7346   0.1047   0.5968   0.1075   8.3693   0.6255   7.4880   0.7180 0.8812957 0.9522299 
1 1 1   36   11   37 o   10.052   0.3496   1.0389   0.0701   1.0081   0.0954   1.0750   0.1034   9.8984   0.4818   10.206   0.5068 -0.3076916 0.6992436 
1 1 1   36   11   38 o   7.0554   0.4829   0.5267   0.0681   0.5247   0.0963   0.5287   0.0964   7.0414   0.6839   7.0693   0.6819 -0.2789497E-01 0.9657692 
1 1 1   36   11   39 o   3.8612   0.7984   0.1756   0.0667   0.1321   0.0912   0.2256   0.0978   3.3803   1.1386   4.3421   1.1195 -0.9618318 1.596764 
1 1 1   36   11   40 o   2.6050   0.7602   0.0415   0.0647   0.0657   0.0919   0.0176   0.0912   2.7825   1.1062   2.4274   1.0430 0.3551307 1.520373 
1 1 1   36   11   41 o   2.2064   0.6859  -0.0063   0.0595   0.0206   0.0827  -0.0352   0.0856   2.3582   1.0024   2.0545   0.9365 0.3036373 1.371743 
1 1 1   36   11   42 o   2.3216   0.6933   0.0207   0.0558   0.0390   0.0765  -0.0001   0.0815   2.4360   0.9933   2.2073   0.9674 0.2286322 1.386582 
1 1 1   36   11   43 o   2.2155   0.6525   0.0127   0.0507   0.0571   0.0708  -0.0338   0.0726   2.5449   0.9812   1.8861   0.8604 0.6588179 1.304947 
1 1 1   36   11   44 o   2.8220   0.6948   0.0853   0.0485   0.0991   0.0644   0.0674   0.0737   2.9761   0.9560   2.6679   1.0085 0.3082402 1.389592 
1 1 1   36   11   45 o   2.5350   0.6519   0.0617   0.0432   0.0446   0.0593   0.0810   0.0630   2.3174   0.8969   2.7526   0.9463 -0.4351957 1.303774 
1 1 1   36   11   46 o   2.0954   0.6061   0.0159   0.0423  -0.0202   0.0592   0.0535   0.0605   1.7660   0.7955   2.4248   0.9146 -0.6587532 1.212112 
1 1 1   36   11   47 o   3.8174   0.4937   0.1582   0.0362   0.1536   0.0491   0.1637   0.0535   3.7634   0.6777   3.8714   0.7180 -0.1080346 0.9873386 
1 1 1   36   12    0 o   23.001   0.5170   5.3383   0.3356   5.3383   0.3356   5.3383   0.3356   23.001   0.7311   23.001   0.7311 0.000000 0.000000 
1 1 1   36   12    1 f   4.6746   1.3536   0.0760   0.2109   0.2544   0.3004  -0.0975   0.2961   5.3744   2.0350   3.9748   1.7855 1.399578 2.707243 
1 1 1   36   12    2 o   10.633   1.1232   1.2397   0.2230   0.8537   0.3162   1.6220   0.3147   8.7553   1.8614   12.511   1.2575 -3.755828 2.246386 
1 1 1   36   12    3 o   8.4996   1.3274   0.7972   0.2265   1.0439   0.3261   0.5674   0.3147   9.9107   1.6452   7.0885   2.0836 2.822244 2.654753 
1 1 1   36   12    4 o   6.9582   1.5807   0.5426   0.2527   0.4399   0.3631   0.6391   0.3519   6.4430   2.2654   7.4734   2.2050 -1.030431 3.161345 
1 1 1   36   12    5 o   14.885   0.8697   2.2976   0.2585   2.4678   0.3675   2.1309   0.3636   15.448   1.1894   14.322   1.2693 1.125733 1.739433 
1 1 1   36   12    6 o   8.4277   1.5235   0.8145   0.2585   0.7070   0.3535   0.9380   0.3789   7.8226   2.1794   9.0327   2.1295 -1.210125 3.047016 
1 1 1   36   12    7 o   16.122   0.7662   2.6825   0.2465   2.7904   0.3424   2.5665   0.3552   16.478   1.0389   15.766   1.1264 0.7122374 1.532357 
1 1 1   36   12    8 o   14.122   0.8436   2.0727   0.2379   2.1394   0.3308   2.0013   0.3423   14.376   1.1506   13.868   1.2342 0.5075150 1.687281 
1 1 1   36   12    9 o   6.0021   1.4964   0.3604   0.2338   0.1758   0.3293   0.5481   0.3321   5.0976   2.0670   6.9066   2.1644 -1.809081 2.992881 
1 1 1   36   12   10 o   4.5516   1.3144   0.0133   0.2097  -0.2590   0.2877   0.3222   0.3064   3.4437   1.6181   5.6596   2.0719 -2.215890 2.628857 
1 1 1   36   12   11 o   8.9187   1.1792   0.8798   0.2048   0.9556   0.2822   0.7956   0.2975   9.4642   1.4910   8.3732   1.8273 1.090972 2.358414 
1 1 1   36   12   12 o   13.246   0.8365   1.8233   0.2167   1.7930   0.2781   1.8700   0.3459   13.163   1.0562   13.329   1.2974 -0.1661110 1.672934 
1 1 1   36   12   13 o   8.3743   1.2137   0.7855   0.1955   0.7433   0.2628   0.8378   0.2926   8.1402   1.6717   8.6083   1.7600 -0.4681396 2.427407 
1 1 1   36   12   14 o   6.7440   1.2983   0.5097   0.1925   0.2671   0.2653   0.7794   0.2798   5.1996   1.9248   8.2883   1.7428 -3.088679 2.596535 
1 1 1   36   12   15 o   8.3195   1.1616   0.7729   0.1858   0.7196   0.2502   0.8384   0.2773   8.0064   1.6194   8.6325   1.6657 -0.6260881 2.323143 
1 1 1   36   12   16 o   10.482   0.8775   1.1522   0.1831   1.0214   0.2472   1.3113   0.2726   9.8204   1.2586   11.144   1.2231 -1.324140 1.754989 
1 1 1   36   12   17 o   10.562   0.8489   1.1739   0.1789   1.0991   0.2427   1.2627   0.2647   10.201   1.1896   10.923   1.2115 -0.7221966 1.697842 
1 1 1   36   12   18 o   4.3912   1.2546   0.1340   0.1708   0.0783   0.2317   0.2003   0.2527   4.0507   1.6979   4.7317   1.8474 -0.6810560 2.509113 
1 1 1   36   12   19 o   5.1381   1.2291   0.2767   0.1613   0.4380   0.2271   0.1126   0.2291   6.1010   1.7625   4.1752   1.7136 1.925774 2.458179 
1 1 1   36   12   20 f   6.4563   1.1756   0.4905   0.1534   0.5388   0.2132   0.4386   0.2210   6.8225   1.5903   6.0902   1.7318 0.7323389 2.351225 
1 1 1   36   12   21 o   5.6572   1.1831   0.3732   0.1473   0.2677   0.2065   0.4827   0.2103   4.9077   1.7100   6.4066   1.6354 -1.498913 2.366145 
1 1 1   36   12   22 o   5.2215   1.1195   0.3046   0.1423   0.4924   0.1983   0.1050   0.2044   6.4958   1.5465   3.9471   1.6191 2.548771 2.238991 
1 1 1   36   12   23 o   4.5494   1.1522   0.2156   0.1361   0.1335   0.1882   0.3056   0.1971   3.9915   1.5842   5.1074   1.6736 -1.115973 2.304419 
1 1 1   36   12   24 o   6.5982   1.0123   0.5057   0.1301   0.5663   0.1830   0.4439   0.1849   7.0603   1.3445   6.1361   1.5137 0.9241414 2.024637 
1 1 1   36   12   25 o   3.1512   0.9911  -0.0204   0.1257   0.0054   0.1767  -0.0468   0.1789   3.2494   1.4241   3.0530   1.3787 0.1964266 1.982139 
1 1 1   36   12   26 o   9.3784   0.6403   0.9296   0.1192   0.7927   0.1657   1.0766   0.1716   8.6308   0.9600   10.126   0.8476 -1.495187 1.280598 
1 1 1   36   12   27 o   4.5718   1.0612   0.2463   0.1138   0.1954   0.1618   0.2961   0.1601   4.1892   1.5083   4.9545   1.4932 -0.7653275 2.122403 
1 1 1   36   12   28 o   6.4644   0.9131   0.4870   0.1137   0.5146   0.1666   0.4629   0.1556   6.6320   1.3028   6.2968   1.2797 0.3352385 1.826170 
1 1 1   36   12   29 o   2.9318   0.9199  -0.0018   0.1078  -0.0247   0.1549   0.0195   0.1500   2.8528   1.2859   3.0109   1.3159 -0.1580622 1.839808 
1 1 1   36   12   30 o   9.8763   0.5203   1.0326   0.1027   1.0938   0.1462   0.9731   0.1442   10.178   0.7181   9.5748   0.7531 0.6031342 1.040550 
1 1 1   36   12   31 o   4.8321   0.9600   0.2989   0.0998   0.2186   0.1429   0.3755   0.1394   4.1514   1.4250   5.5128   1.2869 -1.361416 1.920081 
1 1 1   36   12   32 o   5.6963   0.8471   0.3954   0.0954   0.2853   0.1365   0.5009   0.1336   4.7201   1.3670   6.6726   1.0008 -1.952498 1.694158 
1 1 1   36   12   33 o   5.4926   0.8536   0.3636   0.0916   0.4482   0.1342   0.2899   0.1254   6.1626   1.1312   4.8226   1.2787 1.340012 1.707282 
1 1 1   36   12   34 o   2.3331   0.7578  -0.0477   0.0811  -0.0363   0.1175  -0.0579   0.1120   2.4085   1.0976   2.2578   1.0452 0.1507077 1.515658 
1 1 1   36   12   35 o   6.6065   0.5440   0.4706   0.0711   0.3963   0.1002   0.5461   0.1010   6.0416   0.8291   7.1713   0.7045 -1.129673 1.087996 
1 1 1   36   12   36 o   3.1451   0.8321   0.0904   0.0738   0.0289   0.0994   0.1656   0.1100   2.5797   1.0980   3.7105   1.2505 -1.130796 1.664163 
1 1 1   36   12   37 o   7.4857   0.4430   0.5837   0.0660   0.5155   0.0896   0.6647   0.0977   7.0030   0.6398   7.9684   0.6128 -0.9654350 0.8859028 
1 1 1   36   12   38 o   5.4612   0.5856   0.3232   0.0639   0.3108   0.0881   0.3370   0.0929   5.3538   0.8224   5.5685   0.8339 -0.2147202 1.171221 
1 1 1   36   12   39 o   4.7427   0.6345   0.2537   0.0584   0.2834   0.0801   0.2199   0.0854   5.1322   0.7799   4.3532   1.0009 0.7790394 1.268922 
1 1 1   36   12   40 o   2.9895   0.7122   0.0829   0.0571   0.0044   0.0793   0.1672   0.0822   2.2095   0.9613   3.7695   1.0512 -1.560030 1.424473 
1 1 1   36   12   41 o   2.7891   0.7173   0.0796   0.0519   0.0794   0.0736   0.0798   0.0732   2.7878   1.0157   2.7904   1.0133 -0.2567530E-02 1.434678 
1 1 1   36   12   42 o   2.1246   0.6530   0.0011   0.0523   0.0199   0.0721  -0.0197   0.0759   2.2361   0.9426   2.0131   0.9041 0.2229776 1.306088 
1 1 1   36   12   43 o   2.4267   0.6737   0.0469   0.0481   0.0596   0.0662   0.0328   0.0700   2.5355   0.9568   2.3180   0.9487 0.2174964 1.347419 
1 1 1   36   12   44 o   2.5158   0.6584   0.0601   0.0442   0.0506   0.0619   0.0701   0.0631   2.4046   0.9196   2.6270   0.9425 -0.2224293 1.316811 
1 1 1   36   12   45 f   2.0529   0.6110   0.0141   0.0431   0.0295   0.0579  -0.0051   0.0647   2.1512   0.8690   1.9547   0.8591 0.1965262 1.221957 
1 1 1   36   13    0 o   18.544   0.5417   3.4885   0.2831   3.4885   0.2831   3.4885   0.2831   18.544   0.7661   18.544   0.7661 0.000000 0.000000 
1 1 1   36   13    1 o   3.8130   1.2183  -0.1287   0.2046   0.0250   0.2797  -0.3059   0.3002   4.2071   1.8173   3.4188   1.6232 0.7882338 2.436683 
1 1 1   36   13    2 o   5.6596   1.3947   0.3327   0.2011   0.4710   0.2812   0.1879   0.2877   6.4043   1.9887   4.9150   1.9560 1.489311 2.789423 
1 1 1   36   13    3 o   5.8701   1.4642   0.3598   0.2178   0.4931   0.3180   0.2420   0.2989   6.5357   2.1259   5.2045   2.0139 1.331153 2.928309 
1 1 1   36   13    4 f   17.999   0.5643   3.3075   0.2031   3.3643   0.2867   3.2504   0.2877   18.158   0.7896   17.840   0.8064 0.3178730 1.128572 
1 1 1   36   13    5 o   4.5609   1.2651   0.0734   0.1955   0.3525   0.2666  -0.2512   0.2874   5.6820   1.9465   3.4398   1.6166 2.242245 2.530254 
1 1 1   36   13    6 o   11.478   0.9263   1.4208   0.2055   1.5287   0.2663   1.2618   0.3232   12.120   1.0985   10.835   1.4917 1.285543 1.852562 
1 1 1   36   13    7 o   9.7188   1.0187   1.0400   0.1882   1.2436   0.2610   0.8193   0.2717   10.886   1.1987   8.5512   1.6474 2.335299 2.037343 
1 1 1   36   13    8 o   5.1691   1.3380   0.2684   0.1815   0.2313   0.2561   0.3058   0.2573   4.9644   1.8791   5.3738   1.9054 -0.4094687 2.676077 
1 1 1   36   13    9 o   6.4883   1.3039   0.4877   0.1771   0.4677   0.2466   0.5090   0.2545   6.3586   1.8366   6.6181   1.8512 -0.2594790 2.607711 
1 1 1   36   13   10 f   5.5414   1.3552   0.3365   0.1840   0.2852   0.2605   0.3875   0.2598   5.2476   1.9115   5.8351   1.9215 -0.5875130 2.710378 
1 1 1   36   13   11 o   9.2681   0.9762   0.9265   0.1800   0.9758   0.2472   0.8708   0.2626   9.5721   1.2910   8.9640   1.4646 0.6081247 1.952354 
1 1 1   36   13   12 o   5.2575   1.3306   0.2890   0.1804   0.1997   0.2515   0.3837   0.2590   4.7364   1.8444   5.7787   1.9185 -1.042267 2.661289 
1 1 1   36   13   13 o   12.233   0.8093   1.5828   0.1907   1.5915   0.2404   1.5679   0.3132   12.369   0.9717   12.097   1.2944 0.2719975 1.618557 
1 1 1   36   13   14 o   6.7494   1.2059   0.5390   0.1669   0.6820   0.2323   0.3863   0.2400   7.7478   1.5536   5.7511   1.8449 1.996729 2.411892 
1 1 1   36   13   15 f   7.5122   1.1305   0.6506   0.1649   0.7313   0.2343   0.5713   0.2322   8.0356   1.5135   6.9889   1.6796 1.046755 2.260982 
1 1 1   36   13   16 o   3.8116   1.1521   0.0302   0.1593   0.1309   0.2281  -0.0657   0.2226   4.2302   1.7186   3.3930   1.5348 0.8371477 2.304166 
1 1 1   36   13   17 o   5.0222   1.2460   0.2818   0.1556   0.2448   0.2211   0.3181   0.2190   4.7975   1.7598   5.2470   1.7644 -0.4495311 2.491950 
1 1 1   36   13   18 o   5.4110   1.2214   0.3443   0.1526   0.4274   0.2134   0.2573   0.2183   5.9756   1.7029   4.8463   1.7514 1.129236 2.442787 
1 1 1   36   13   19 o   6.7154   1.1310   0.5340   0.1508   0.4369   0.2115   0.6345   0.2153   6.0258   1.6879   7.4050   1.5058 -1.379177 2.261942 
1 1 1   36   13   20 o   17.089   0.4676   2.9844   0.1589   2.8848   0.2123   3.1113   0.2396   16.785   0.6325   17.393   0.6889 -0.6084480 0.9352174 
1 1 1   36   13   21 o   5.0458   1.1624   0.2816   0.1411   0.1522   0.1897   0.4418   0.2112   4.0771   1.5989   6.0145   1.6876 -1.937387 2.324804 
1 1 1   36   13   22 o   3.6502   1.0909   0.0684   0.1372   0.0889   0.1887   0.0453   0.2000   3.7177   1.5435   3.5827   1.5421 0.1350138 2.181840 
1 1 1   36   13   23 o   9.1319   0.7243   0.9034   0.1309   0.9875   0.1794   0.8077   0.1915   9.6457   0.9299   8.6180   1.1108 1.027692 1.448665 
1 1 1   36   13   24 o   4.0931   1.0918   0.1713   0.1229   0.1213   0.1671   0.2303   0.1814   3.7262   1.4882   4.4601   1.5980 -0.7338452 2.183596 
1 1 1   36   13   25 o   4.1034   1.0635   0.1879   0.1147   0.1611   0.1598   0.2164   0.1648   3.9084   1.4830   4.2984   1.5249 -0.3900712 2.127096 
1 1 1   36   13   26 o   10.014   0.6212   1.0536   0.1228   1.2272   0.1934   0.9362   0.1591   10.669   0.9064   9.3595   0.8497 1.309125 1.242403 
1 1 1   36   13   27 o   4.1836   0.9849   0.1973   0.1073   0.3371   0.1526   0.0607   0.1508   5.1717   1.4287   3.1954   1.3560 1.976234 1.969751 
1 1 1   36   13   28 o   3.3820   0.9682   0.1023   0.1026   0.0620   0.1416   0.1469   0.1489   3.1096   1.3164   3.6543   1.4200 -0.5447261 1.936332 
1 1 1   36   13   29 f   2.7010   0.8643  -0.0216   0.1010   0.0009   0.1380  -0.0476   0.1481   2.7600   1.2298   2.6419   1.2148 0.1181006 1.728645 
1 1 1   36   13   30 o   12.595   0.4035   1.6508   0.1008   1.6512   0.1343   1.6501   0.1525   12.629   0.5318   12.560   0.6071 0.6894588E-01 0.8070982 
1 1 1   36   13   31 o   3.5050   0.9527   0.1349   0.0941   0.1465   0.1350   0.1240   0.1311   3.5912   1.3630   3.4188   1.3315 0.1724505 1.905417 
1 1 1   36   13   32 o   3.9695   0.9316   0.1950   0.0870   0.1672   0.1235   0.2225   0.1226   3.7295   1.3205   4.2096   1.3146 -0.4800861 1.863280 
1 1 1   36   13   33 o   2.8021   0.8379   0.0390   0.0827  -0.0049   0.1195   0.0793   0.1145   2.5740   1.1457   3.0303   1.2229 -0.4562383 1.675799 
1 1 1   36   13   34 o   3.8905   0.8895   0.1830   0.0843   0.0990   0.1230   0.2574   0.1158   3.2127   1.2788   4.5682   1.2367 -1.355508 1.778957 
1 1 1   36   13   35 o   3.4501   0.8762   0.1354   0.0770   0.1521   0.1132   0.1210   0.1051   3.5915   1.2646   3.3088   1.2132 0.2827113 1.752398 
1 1 1   36   13   36 o   3.2583   0.8128   0.1168   0.0689   0.1611   0.0936   0.0642   0.1019   3.6756   1.1482   2.8411   1.1508 0.8345401 1.625629 
1 1 1   36   13   37 o   2.3561   0.7100  -0.0011   0.0631   0.0681   0.0886  -0.0725   0.0900   2.7776   1.0918   1.9345   0.9081 0.8431611 1.420067 
1 1 1   36   13   38 o   7.7672   0.3427   0.6218   0.0531   0.6091   0.0775   0.6330   0.0729   7.6833   0.5044   7.8512   0.4640 -0.1678925 0.6854171 
1 1 1   36   13   39 o   5.7173   0.4710   0.3457   0.0536   0.3365   0.0791   0.3535   0.0728   5.6297   0.7027   5.8049   0.6272 -0.1752205 0.9419333 
1 1 1   36   13   40 o   2.0237   0.6423  -0.0207   0.0543  -0.0088   0.0782  -0.0318   0.0753   2.1114   0.9347   1.9360   0.8813 0.1754184 1.284697 
1 1 1   36   13   41 o   2.4824   0.6812   0.0507   0.0490   0.0710   0.0691   0.0300   0.0697   2.6739   0.9831   2.2910   0.9433 0.3829319 1.362492 
1 1 1   36   13   42 o   1.9751   0.6264  -0.0171   0.0507  -0.0099   0.0657  -0.0278   0.0795   1.9354   0.8567   2.0149   0.9141 -0.7946515E-01 1.252811 
1 1 1   36   13   43 o   2.4433   0.6479   0.0552   0.0429   0.0590   0.0596   0.0510   0.0618   2.4780   0.9128   2.4086   0.9196 0.6941032E-01 1.295739 
1 1 1   36   13   44 o   2.0237   0.6072   0.0090   0.0434   0.0282   0.0612  -0.0105   0.0615   2.1778   0.8881   1.8696   0.8282 0.3082722 1.214339 
1 1 1   36   14    0 o   4.4848   1.6739   0.3343   0.2802   0.3343   0.2802   0.3343   0.2802   4.4848   2.3673   4.4848   2.3673 0.000000 0.000000 
1 1 1   36   14    1 o   14.623   0.6731   2.2194   0.1968   2.1759   0.2750   2.2651   0.2817   14.477   0.9498   14.768   0.9538 -0.2913523 1.346111 
1 1 1   36   14    2 o   4.0565   1.2379  -0.0256   0.1985  -0.2971   0.2979   0.1911   0.2662   3.3700   1.6070   4.7431   1.8834 -1.373102 2.475821 
1 1 1   36   14    3 o   7.7795   1.1294   0.6901   0.1733   0.4552   0.2416   0.9391   0.2487   6.2173   1.8246   9.3417   1.3314 -3.124387 2.258736 
1 1 1   36   14    4 o   12.017   0.6950   1.5038   0.1668   1.3998   0.2329   1.6133   0.2390   11.579   1.0058   12.455   0.9593 -0.8752365 1.389900 
1 1 1   36   14    5 o   16.238   0.5263   2.7009   0.1708   2.6943   0.2370   2.7080   0.2463   16.224   0.7305   16.251   0.7577 -0.2698517E-01 1.052502 
1 1 1   36   14    6 o   6.7723   1.2414   0.5380   0.1683   0.5219   0.2222   0.5596   0.2579   6.6968   1.6641   6.8478   1.8425 -0.1509905 2.482740 
1 1 1   36   14    7 o   6.7492   1.1693   0.5387   0.1595   0.6612   0.2196   0.4022   0.2319   7.6534   1.4879   5.8451   1.8041 1.808332 2.338507 
1 1 1   36   14    8 o   6.5504   1.1609   0.5024   0.1528   0.5732   0.2140   0.4287   0.2183   7.0669   1.5560   6.0339   1.7232 1.032950 2.321729 
1 1 1   36   14    9 o   3.9402   1.1635   0.0801   0.1532   0.0517   0.2124   0.1108   0.2211   3.7769   1.6062   4.1034   1.6837 -0.3264954 2.326958 
1 1 1   36   14   10 o   7.1774   1.1064   0.5941   0.1544   0.5538   0.2159   0.6363   0.2209   6.9049   1.5942   7.4500   1.5347 -0.5451212 2.212870 
1 1 1   36   14   11 o   4.7939   1.1832   0.2369   0.1499   0.3763   0.2077   0.0854   0.2166   5.6473   1.7002   3.9404   1.6459 1.706989 2.366333 
1 1 1   36   14   12 o   11.296   0.6549   1.3353   0.1478   1.3841   0.2068   1.2844   0.2112   11.522   0.8973   11.070   0.9541 0.4522686 1.309759 
1 1 1   36   14   13 o   4.6047   1.1712   0.2198   0.1422   0.3127   0.2001   0.1251   0.2020   5.1772   1.6863   4.0322   1.6257 1.144948 2.342337 
1 1 1   36   14   14 f   13.448   0.5373   1.8588   0.1440   1.7659   0.1939   1.9731   0.2150   13.086   0.7408   13.811   0.7785 -0.7246704 1.074621 
1 1 1   36   14   15 o   3.6829   1.0780   0.0642   0.1340  -0.0275   0.1873   0.1601   0.1916   3.2157   1.4329   4.1500   1.6110 -0.9342654 2.156055 
1 1 1   36   14   16 f   7.1717   0.9168   0.5767   0.1280   0.6186   0.1773   0.5311   0.1849   7.5523   1.1736   6.7911   1.4088 0.7611842 1.833585 
1 1 1   36   14   17 o   5.7817   0.9928   0.3898   0.1254   0.5834   0.1758   0.1887   0.1791   7.3087   1.2025   4.2548   1.5800 3.053885 1.985562 
1 1 1   36   14   18 o   7.1914   0.8718   0.5749   0.1215   0.4770   0.1676   0.6832   0.1763   6.4369   1.3454   7.9459   1.1092 -1.508987 1.743656 
1 1 1   36   14   19 o   4.9388   1.0863   0.2918   0.1186   0.3014   0.1627   0.2808   0.1733   5.0252   1.5032   4.8525   1.5686 0.1726546 2.172581 
1 1 1   36   14   20 o   5.7412   1.0096   0.3955   0.1175   0.4908   0.1660   0.2999   0.1663   6.5052   1.3220   4.9773   1.5262 1.527887 2.019113 
1 1 1   36   14   21 o   3.9372   1.0629   0.1600   0.1166   0.1426   0.1631   0.1782   0.1667   3.8155   1.4853   4.0590   1.5208 -0.2434564 2.125775 
1 1 1   36   14   22 o   2.8361   0.9127  -0.0492   0.1140  -0.0790   0.1571  -0.0161   0.1656   2.6800   1.2397   2.9923   1.3399 -0.3122568 1.825405 
1 1 1   36   14   23 o   10.447   0.5485   1.1555   0.1146   1.1172   0.1604   1.1955   0.1637   10.266   0.7810   10.628   0.7704 -0.3614969 1.097063 
1 1 1   36   14   24 o   6.0972   0.9296   0.4519   0.1103   0.3998   0.1543   0.5062   0.1577   5.6781   1.3721   6.5164   1.2545 -0.8383622 1.859196 
1 1 1   36   14   25 o   9.1751   0.6537   0.9360   0.1161   0.8842   0.1851   0.9695   0.1490   8.8450   1.0465   9.5051   0.7838 -0.6601267 1.307500 
1 1 1   36   14   26 o   3.4417   0.9755   0.1183   0.1023   0.0950   0.1420   0.1433   0.1474   3.2813   1.3483   3.6020   1.4100 -0.3206637 1.950923 
1 1 1   36   14   27 o   3.8393   0.9714   0.1747   0.0977   0.1085   0.1378   0.2415   0.1384   3.3442   1.3451   4.3343   1.4019 -0.9901366 1.942829 
1 1 1   36   14   28 o   3.2756   0.9265   0.0900   0.0991   0.1712   0.1309  -0.0192   0.1518   3.7692   1.3566   2.7819   1.2624 0.9872715 1.853096 
1 1 1   36   14   29 f   4.0521   0.9349   0.2025   0.0908   0.1327   0.1292   0.2704   0.1275   3.4742   1.3290   4.6301   1.3153 -1.155939 1.869823 
1 1 1   36   14   30 o   4.8097   0.8840   0.2848   0.0870   0.2248   0.1202   0.3507   0.1260   4.2388   1.2971   5.3806   1.2015 -1.141788 1.768031 
1 1 1   36   14   31 o   3.1848   0.9022   0.0837   0.0894   0.0267   0.1218   0.1502   0.1315   2.7590   1.1957   3.6105   1.3513 -0.8515208 1.804386 
1 1 1   36   14   32 o   4.3387   0.8842   0.2283   0.0844   0.1493   0.1155   0.3189   0.1236   3.5721   1.2755   5.1053   1.2248 -1.533206 1.768323 
1 1 1   36   14   33 o   3.7098   0.9247   0.1522   0.0902   0.0695   0.1235   0.2467   0.1319   3.0224   1.2515   4.3972   1.3615 -1.374825 1.849329 
1 1 1   36   14   34 o   3.5569   0.8959   0.1470   0.0797   0.1529   0.1237   0.1428   0.1041   3.6157   1.3172   3.4980   1.2147 0.1176429 1.791753 
1 1 1   36   14   35 o   2.3691   0.7569  -0.0271   0.0769  -0.0442   0.1060  -0.0081   0.1117   2.2529   1.0325   2.4852   1.1070 -0.2322297 1.513772 
1 1 1   36   14   36 o   3.8522   0.8633   0.1803   0.0745   0.1770   0.1040   0.1837   0.1067   3.8215   1.2130   3.8828   1.2286 -0.6126332E-01 1.726512 
1 1 1   36   14   37 o   2.3234   0.7482  -0.0405   0.0782   0.0019   0.1043  -0.0949   0.1182   2.4663   1.0871   2.1805   1.0282 0.2857869 1.496320 
1 1 1   36   14   38 o   2.4285   0.7316   0.0220   0.0625   0.0217   0.0884   0.0224   0.0885   2.4254   1.0338   2.4317   1.0354 -0.6347418E-02 1.463185 
1 1 1   36   14   39 o   2.2589   0.6984   0.0023   0.0596   0.0077   0.0881  -0.0022   0.0809   2.3311   1.0137   2.1867   0.9610 0.1443903 1.396769 
1 1 1   36   14   40 o   2.1170   0.6538  -0.0007   0.0523  -0.0100   0.0711   0.0103   0.0772   2.0098   0.8903   2.2242   0.9576 -0.2143826 1.307569 
1 1 1   36   14   41 o   2.1803   0.6368   0.0200   0.0459  -0.0056   0.0630   0.0490   0.0669   1.9267   0.8473   2.4339   0.9507 -0.5072309 1.273508 
1 1 1   36   14   42 o   2.3301   0.6529   0.0392   0.0451   0.0268   0.0600   0.0554   0.0686   2.1501   0.8785   2.5102   0.9661 -0.3601203 1.305845 
1 1 1   36   15    0 o   2.9851   1.3182   0.0954   0.2212   0.0954   0.2212   0.0954   0.2212   2.9851   1.8642   2.9851   1.8642 0.000000 0.000000 
1 1 1   36   15    1 o   4.8433   1.2419   0.2557   0.1551   0.2867   0.2273   0.2286   0.2122   5.0333   1.7903   4.6534   1.7217 0.3798552 2.483847 
1 1 1   36   15    2 o   6.6717   1.1285   0.5249   0.1487   0.5045   0.2143   0.5438   0.2064   6.5147   1.6439   6.8286   1.5466 -0.3139057 2.257068 
1 1 1   36   15    3 o   6.9475   1.1515   0.5648   0.1570   0.6558   0.2354   0.4918   0.2107   7.4613   1.6228   6.4338   1.6341 1.027467 2.302945 
1 1 1   36   15    4 o   8.1735   0.9800   0.7514   0.1551   0.6523   0.2206   0.8484   0.2182   7.5063   1.5228   8.8408   1.2341 -1.334483 1.960030 
1 1 1   36   15    5 o   4.2648   1.1940   0.1525   0.1537   0.2263   0.2181   0.0798   0.2166   4.6445   1.7400   3.8850   1.6356 0.7595234 2.388041 
1 1 1   36   15    6 o   6.6374   1.1206   0.5257   0.1471   0.5848   0.2003   0.4566   0.2167   7.1289   1.4550   6.1459   1.7047 0.9830065 2.241183 
1 1 1   36   15    7 o   3.3835   1.0486  -0.0126   0.1382  -0.0906   0.1906   0.0738   0.2006   3.0163   1.3833   3.7507   1.5762 -0.7344127 2.097110 
1 1 1   36   15    8 o   3.9128   1.1162   0.1134   0.1358   0.0647   0.1879   0.1665   0.1965   3.6212   1.5239   4.2044   1.6315 -0.5832565 2.232498 
1 1 1   36   15    9 o   4.0741   1.1274   0.1500   0.1339   0.1710   0.1867   0.1278   0.1921   4.1843   1.5984   3.9639   1.5905 0.2204499 2.254843 
1 1 1   36   15   10 o   5.6927   1.0922   0.3828   0.1313   0.2704   0.1824   0.5036   0.1891   4.8237   1.6100   6.5616   1.4764 -1.737916 2.184449 
1 1 1   36   15   11 o   3.0444   0.9857  -0.0824   0.1361  -0.0843   0.1975  -0.0807   0.1878   3.0785   1.4103   3.0102   1.3774 0.6829095E-01 1.971338 
1 1 1   36   15   12 o   4.3489   1.0922   0.1898   0.1269   0.0696   0.1766   0.3182   0.1826   3.5461   1.4840   5.1518   1.6029 -1.605756 2.184376 
1 1 1   36   15   13 f   7.3879   0.8810   0.6173   0.1246   0.7455   0.1752   0.4860   0.1773   8.3267   1.0518   6.4491   1.4136 1.877570 1.761924 
1 1 1   36   15   14 o   12.808   0.5064   1.7081   0.1287   1.7793   0.1740   1.6221   0.1912   13.136   0.6625   12.479   0.7660 0.6570387 1.012767 
1 1 1   36   15   15 o   9.2806   0.6276   0.9111   0.1164   0.8909   0.1605   0.9335   0.1690   9.1798   0.8742   9.3814   0.9008 -0.2015991 1.255264 
1 1 1   36   15   16 o   3.2532   0.9757   0.0356   0.1130  -0.0378   0.1577   0.1128   0.1619   2.8652   1.2942   3.6411   1.4604 -0.7758269 1.951342 
1 1 1   36   15   17 o   3.4896   0.9972   0.0940   0.1096   0.1447   0.1548   0.0430   0.1553   3.7826   1.4525   3.1967   1.3667 0.5858891 1.994431 
1 1 1   36   15   18 o   3.6347   0.9673   0.1106   0.1065   0.2371   0.1477  -0.0261   0.1536   4.4224   1.4489   2.8469   1.2819 1.575478 1.934582 
1 1 1   36   15   19 o   5.7077   0.9141   0.3904   0.1019   0.3937   0.1411   0.3868   0.1474   5.7567   1.2600   5.6588   1.3247 0.9790659E-01 1.828196 
1 1 1   36   15   20 o   3.0989   0.9297   0.0537   0.1002   0.0423   0.1388   0.0662   0.1447   3.0138   1.2905   3.1841   1.3386 -0.1703668 1.859340 
1 1 1   36   15   21 o   3.1035   0.9107   0.0598   0.0962   0.1268   0.1352  -0.0089   0.1369   3.4813   1.3529   2.7257   1.2194 0.7556298 1.821376 
1 1 1   36   15   22 o   6.3120   0.7738   0.4654   0.0932   0.3379   0.1297   0.6018   0.1341   5.2372   1.2531   7.3867   0.9080 -2.149492 1.547510 
1 1 1   36   15   23 o   5.7448   0.8090   0.3917   0.0896   0.3875   0.1254   0.3961   0.1282   5.7185   1.1364   5.7711   1.1517 -0.5255699E-01 1.617962 
1 1 1   36   15   24 o   4.5223   0.9128   0.2579   0.0882   0.2080   0.1276   0.3037   0.1221   4.0720   1.3466   4.9725   1.2328 -0.9004068 1.825643 
1 1 1   36   15   25 o   3.3755   0.8885   0.1189   0.0829   0.0625   0.1158   0.1784   0.1188   2.9275   1.2121   3.8234   1.2996 -0.8958747 1.777053 
1 1 1   36   15   26 o   3.9367   0.8853   0.1893   0.0790   0.2178   0.1125   0.1615   0.1109   4.1995   1.2486   3.6739   1.2555 0.5255489 1.770652 
1 1 1   36   15   27 o   3.1533   0.8577   0.0982   0.0782   0.1345   0.1061   0.0550   0.1159   3.4272   1.2224   2.8795   1.2034 0.5477276 1.715375 
1 1 1   36   15   28 o   9.7032   0.3728   0.9764   0.0722   1.0264   0.1004   0.9231   0.1038   9.9749   0.5033   9.4314   0.5500 0.5435028 0.7455616 
1 1 1   36   15   29 o   4.4681   0.7832   0.2375   0.0706   0.1846   0.0981   0.2942   0.1015   3.9119   1.1668   5.0243   1.0450 -1.112426 1.566340 
1 1 1   36   15   30 o   3.2970   0.8473   0.1207   0.0724   0.1241   0.1013   0.1170   0.1034   3.3249   1.1937   3.2691   1.2029 0.5576181E-01 1.694696 
1 1 1   36   15   31 o   3.7163   0.8502   0.1603   0.0753   0.0973   0.1041   0.2295   0.1092   3.1064   1.1917   4.3262   1.2130 -1.219790 1.700449 
1 1 1   36   15   32 o   4.6297   0.7680   0.2502   0.0701   0.2017   0.0945   0.3097   0.1047   4.1047   1.1198   5.1548   1.0515 -1.050052 1.536099 
1 1 1   36   15   33 o   3.4311   0.8322   0.1363   0.0697   0.1608   0.0957   0.1087   0.1018   3.6699   1.1638   3.1924   1.1899 0.4775231 1.664417 
1 1 1   36   15   34 o   2.1089   0.6835  -0.0512   0.0668  -0.0005   0.0925  -0.1065   0.0965   2.3298   1.0256   1.8879   0.9037 0.4419917 1.366937 
1 1 1   36   15   35 o   2.6814   0.7672   0.0465   0.0653   0.0067   0.0893   0.0923   0.0957   2.3380   1.0186   3.0248   1.1476 -0.6867611 1.534450 
1 1 1   36   15   36 f   2.6010   0.7333   0.0302   0.0621  -0.0373   0.0842   0.1109   0.0920   2.0255   0.9248   3.1764   1.1382 -1.150928 1.466596 
1 1 1   36   15   37 o   2.7370   0.7246   0.0694   0.0562   0.1063   0.0750   0.0221   0.0850   3.0807   1.0327   2.3933   1.0168 0.6874266 1.449211 
1 1 1   36   15   38 o   2.2200   0.6683   0.0138   0.0523  -0.0035   0.0734   0.0316   0.0746   2.0836   0.9154   2.3564   0.9738 -0.2728081 1.336502 
1 1 1   36   15   39 o   2.4807   0.6647   0.0251   0.0513   0.1170   0.0777  -0.0460   0.0683   3.2048   1.0508   1.7565   0.8144 1.448359 1.329460 
1 1 1   36   15   40 o   2.1523   0.6343   0.0108   0.0471   0.0536   0.0690  -0.0263   0.0644   2.4971   0.9675   1.8074   0.8206 0.6896938 1.268651 
1 1 1   36   16    0 o   1.7873   0.8967  -0.1661   0.1751  -0.1661   0.1751  -0.1661   0.1751   1.7873   1.2682   1.7873   1.2682 0.000000 0.000000 
1 1 1   36   16    1 o   3.4113   1.0094   0.0386   0.1220  -0.0740   0.1758   0.1434   0.1695   2.9165   1.3337   3.9061   1.5155 -0.9895828 2.018817 
1 1 1   36   16    2 o   2.9522   0.9493  -0.0678   0.1241  -0.0053   0.1760  -0.1296   0.1750   3.1836   1.4066   2.7207   1.2752 0.4629064 1.898591 
1 1 1   36   16    3 o   4.5913   1.1215   0.2290   0.1305   0.3506   0.1914   0.1233   0.1784   5.3537   1.6361   3.8288   1.5343 1.524882 2.242921 
1 1 1   36   16    4 o   6.4936   1.0264   0.4994   0.1304   0.4300   0.1843   0.5688   0.1844   5.9715   1.5351   7.0157   1.3628 -1.044160 2.052734 
1 1 1   36   16    5 o   5.2914   1.0759   0.3387   0.1255   0.2244   0.1806   0.4454   0.1745   4.4519   1.5946   6.1309   1.4448 -1.678937 2.151762 
1 1 1   36   16    6 o   11.083   0.6416   1.2964   0.1416   1.2430   0.1904   1.3625   0.2119   10.849   0.8774   11.317   0.9364 -0.4678993 1.283198 
1 1 1   36   16    7 o   4.5880   1.1421   0.2464   0.1305   0.2563   0.1861   0.2368   0.1831   4.6549   1.6234   4.5211   1.6069 0.1338301 2.284201 
1 1 1   36   16    8 o   10.002   0.6405   1.0672   0.1275   0.9624   0.1817   1.1687   0.1789   9.4816   0.9583   10.523   0.8501 -1.041160 1.280992 
1 1 1   36   16    9 o   5.6951   1.0552   0.3951   0.1215   0.3935   0.1792   0.3965   0.1652   5.6518   1.5427   5.7385   1.4402 -0.8667898E-01 2.110469 
1 1 1   36   16   10 o   3.5471   1.0187   0.1000   0.1133   0.1211   0.1577   0.0776   0.1628   3.6575   1.4505   3.4367   1.4306 0.2208028 2.037303 
1 1 1   36   16   11 o   7.1846   0.7770   0.5703   0.1116   0.5824   0.1559   0.5577   0.1597   7.2797   1.0711   7.0894   1.1261 0.1902170 1.554085 
1 1 1   36   16   12 o   4.5100   1.0594   0.2485   0.1129   0.2089   0.1634   0.2847   0.1561   4.2215   1.5160   4.7985   1.4801 -0.5770059 2.118737 
1 1 1   36   16   13 o   11.175   0.4832   1.3045   0.1077   1.3070   0.1476   1.3016   0.1576   11.203   0.6588   11.146   0.7070 0.5645466E-01 0.9663998 
1 1 1   36   16   14 o   10.017   0.5191   1.0612   0.1036   1.1328   0.1443   0.9850   0.1489   10.394   0.6939   9.6400   0.7721 0.7543173 1.038137 
1 1 1   36   16   15 o   10.512   0.5483   1.1875   0.1139   1.3126   0.1560   1.0448   0.1666   11.170   0.6983   9.8531   0.8455 1.317364 1.096623 
1 1 1   36   16   16 o   4.3400   0.9752   0.2355   0.0988   0.3024   0.1366   0.1619   0.1431   4.9193   1.3484   3.7608   1.4094 1.158477 1.950490 
1 1 1   36   16   17 o   3.6692   0.9727   0.1550   0.0967   0.1640   0.1338   0.1451   0.1400   3.7320   1.3689   3.6064   1.3821 0.1255820 1.945316 
1 1 1   36   16   18 o   2.7637   0.8602   0.0017   0.0944  -0.0602   0.1317   0.0669   0.1353   2.4479   1.1334   3.0795   1.2943 -0.6315687 1.720371 
1 1 1   36   16   19 o   3.6785   0.9456   0.1601   0.0904   0.1754   0.1263   0.1441   0.1293   3.7973   1.3360   3.5597   1.3385 0.2376037 1.891162 
1 1 1   36   16   20 o   3.5916   0.9021   0.1402   0.0868   0.0564   0.1212   0.2282   0.1243   2.9260   1.2273   4.2573   1.3225 -1.331291 1.804240 
1 1 1   36   16   21 o   2.4821   0.7921  -0.0338   0.0853  -0.0898   0.1188   0.0258   0.1225   2.2051   1.0372   2.7592   1.1974 -0.5540552 1.584103 
1 1 1   36   16   22 o   3.3793   0.8486   0.1084   0.0812   0.2204   0.1156  -0.0009   0.1141   4.2130   1.2682   2.5457   1.1277 1.667261 1.697120 
1 1 1   36   16   23 o   2.8798   0.8343   0.0537   0.0788   0.1090   0.1136   0.0024   0.1094   3.2402   1.2443   2.5194   1.1117 0.7207825 1.668618 
1 1 1   36   16   24 o   4.6349   0.7972   0.2576   0.0734   0.2848   0.1033   0.2298   0.1044   4.9175   1.0800   4.3522   1.1729 0.5653582 1.594385 
1 1 1   36   16   25 o   2.3435   0.7374  -0.0267   0.0727   0.0391   0.1022  -0.0941   0.1034   2.6707   1.1239   2.0163   0.9550 0.6543534 1.474849 
1 1 1   36   16   26 o   2.7871   0.8147   0.0284   0.0805   0.1202   0.1118  -0.0705   0.1161   3.3246   1.2459   2.2497   1.0501 1.074965 1.629405 
1 1 1   36   16   27 o   2.9779   0.8365   0.0796   0.0746   0.0885   0.1049   0.0704   0.1060   3.0416   1.1896   2.9143   1.1764 0.1272430 1.673089 
1 1 1   36   16   28 f   2.4791   0.7633   0.0089   0.0714  -0.0127   0.1006   0.0309   0.1015   2.3471   1.0477   2.6111   1.1104 -0.2639451 1.526631 
1 1 1   36   16   29 o   2.5529   0.7633   0.0066   0.0722  -0.0747   0.1016   0.0895   0.1026   2.0691   0.9701   3.0368   1.1788 -0.9677083 1.526686 
1 1 1   36   16   30 o   2.3406   0.7335  -0.0097   0.0687  -0.0353   0.0955   0.0178   0.0990   2.1750   0.9907   2.5061   1.0819 -0.3311179 1.466985 
1 1 1   36   16   31 o   2.2238   0.6953  -0.0112   0.0618  -0.0395   0.0862   0.0186   0.0886   2.0405   0.9335   2.4071   1.0309 -0.3666303 1.390695 
1 1 1   36   16   32 o   3.0562   0.7554   0.1004   0.0577   0.0728   0.0804   0.1297   0.0829   2.7641   1.0509   3.3484   1.0854 -0.5842311 1.510733 
1 1 1   36   16   33 o   2.2475   0.6721   0.0134   0.0533  -0.0184   0.0748   0.0459   0.0758   2.0068   0.8996   2.4881   0.9988 -0.4812632 1.344248 
1 1 1   36   16   34 o   3.6204   0.6399   0.1494   0.0471   0.1091   0.0657   0.1920   0.0676   3.1009   0.9608   4.1399   0.8453 -1.038985 1.279774 
1 1 1   36   16   35 o   3.0603   0.6531   0.1049   0.0457   0.0618   0.0660   0.1445   0.0632   2.5567   0.9572   3.5638   0.8889 -1.007070 1.306288 
1 1 1   36   16   36 o   3.1222   0.6353   0.1110   0.0427   0.1343   0.0588   0.0851   0.0621   3.4461   0.8556   2.7982   0.9394 0.6478655 1.270617 
1 1 1   36   16   37 o   1.7774   0.5757  -0.0337   0.0461  -0.0422   0.0695  -0.0270   0.0616   1.7936   0.8276   1.7613   0.8006 0.3229964E-01 1.151432 
1 1 1   36   17    0 o   3.7328   1.2790   0.2355   0.1564   0.2355   0.1564   0.2355   0.1564   3.7328   1.8088   3.7328   1.8088 0.000000 0.000000 
1 1 1   36   17    1 o   6.5341   0.8155   0.4881   0.1039   0.5266   0.1461   0.4488   0.1477   6.8881   1.0607   6.1800   1.2389 0.7081141 1.630909 
1 1 1   36   17    2 o   8.4524   0.6226   0.7684   0.1051   0.8314   0.1504   0.7084   0.1468   8.8082   0.8538   8.0965   0.9065 0.7116432 1.245287 
1 1 1   36   17    3 o   8.1120   0.6913   0.7237   0.1112   0.6284   0.1580   0.8173   0.1565   7.5263   1.0499   8.6978   0.8998 -1.171514 1.382698 
1 1 1   36   17    4 o   3.1792   0.9442   0.0542   0.1041   0.1153   0.1461  -0.0089   0.1484   3.5023   1.3939   2.8561   1.2739 0.6462231 1.888368 
1 1 1   36   17    5 o   3.8007   1.0120   0.1600   0.1048   0.1712   0.1492   0.1491   0.1474   3.8806   1.4419   3.7208   1.4204 0.1597474 2.023994 
1 1 1   36   17    6 o   6.1219   0.9448   0.4524   0.1125   0.3915   0.1529   0.5242   0.1661   5.6346   1.3688   6.6093   1.3028 -0.9747305 1.889679 
1 1 1   36   17    7 o   3.0298   0.9340   0.0202   0.1079   0.0783   0.1552  -0.0341   0.1500   3.3113   1.3889   2.7483   1.2492 0.5629635 1.868069 
1 1 1   36   17    8 o   2.4532   0.8172  -0.1163   0.1052  -0.1785   0.1490  -0.0545   0.1484   2.2583   1.0909   2.6481   1.2170 -0.3897865 1.634369 
1 1 1   36   17    9 o   2.6970   0.8656  -0.0462   0.1043   0.0359   0.1450  -0.1340   0.1500   3.0058   1.3036   2.3883   1.1393 0.6175063 1.731294 
1 1 1   36   17   10 o   3.2428   0.9662   0.0745   0.1073   0.1019   0.1534   0.0483   0.1500   3.3959   1.3993   3.0896   1.3328 0.3062778 1.932483 
1 1 1   36   17   11 o   5.3385   0.9529   0.3643   0.1040   0.2736   0.1486   0.4514   0.1457   4.5746   1.4502   6.1024   1.2366 -1.527849 1.905811 
1 1 1   36   17   12 o   4.6784   0.9871   0.2804   0.1027   0.3671   0.1478   0.1995   0.1428   5.3643   1.3724   3.9925   1.4192 1.371847 1.974239 
1 1 1   36   17   13 o   2.7947   0.8645   0.0077   0.0948   0.0761   0.1329  -0.0630   0.1352   3.1195   1.2953   2.4699   1.1453 0.6496060 1.729027 
1 1 1   36   17   14 o   6.6606   0.6810   0.4975   0.0900   0.5334   0.1238   0.4572   0.1312   6.9688   0.8881   6.3524   1.0328 0.6164861 1.362092 
1 1 1   36   17   15 o   2.6376   0.8227  -0.0184   0.0896   0.0741   0.1245  -0.1176   0.1290   3.0580   1.2606   2.2173   1.0574 0.8406482 1.645335 
1 1 1   36   17   16 o   2.9821   0.8799   0.0618   0.0873   0.0466   0.1190   0.0795   0.1283   2.8505   1.2068   3.1138   1.2808 -0.2633109 1.759802 
1 1 1   36   17   17 o   4.1146   0.8908   0.2082   0.0809   0.1739   0.1125   0.2450   0.1165   3.7849   1.2644   4.4442   1.2552 -0.6593554 1.781697 
1 1 1   36   17   18 o   4.5878   0.8540   0.2578   0.0800   0.2931   0.1131   0.2225   0.1132   4.9328   1.1635   4.2427   1.2504 0.6901188 1.707999 
1 1 1   36   17   19 o   6.6416   0.5839   0.4778   0.0768   0.3996   0.1062   0.5637   0.1113   6.0366   0.8797   7.2465   0.7679 -1.209852 1.167732 
1 1 1   36   17   20 o   4.6470   0.8069   0.2602   0.0748   0.2923   0.1050   0.2270   0.1066   4.9804   1.0845   4.3137   1.1950 0.6667562 1.613793 
1 1 1   36   17   21 o   3.0406   0.8312   0.0813   0.0758   0.0164   0.1094   0.1413   0.1052   2.5955   1.1291   3.4856   1.2202 -0.8900995 1.662418 
1 1 1   36   17   22 o   2.9600   0.8310   0.0744   0.0749   0.0364   0.1064   0.1117   0.1053   2.6889   1.1400   3.2310   1.2094 -0.5420353 1.661993 
1 1 1   36   17   23 o   2.8892   0.8492   0.0576   0.0806   0.0675   0.1194   0.0494   0.1093   2.9833   1.2326   2.7950   1.1686 0.1883311 1.698478 
1 1 1   36   17   24 o   2.7381   0.8088   0.0444   0.0744   0.0235   0.1037   0.0666   0.1067   2.5843   1.1113   2.8918   1.1753 -0.3074632 1.617529 
1 1 1   36   17   25 o   3.2786   0.7617   0.0771   0.0723  -0.0637   0.0982   0.2438   0.1068   2.0750   0.9675   4.4821   1.1767 -2.407090 1.523389 
1 1 1   36   17   26 o   3.6148   0.7923   0.1534   0.0669   0.2118   0.0926   0.0897   0.0968   4.2221   1.0898   3.0075   1.1503 1.214572 1.584581 
1 1 1   36   17   27 o   3.0378   0.7897   0.0948   0.0652   0.1306   0.0885   0.0524   0.0964   3.3610   1.1215   2.7146   1.1122 0.6463382 1.579484 
1 1 1   36   17   28 o   2.4610   0.7274   0.0307   0.0602   0.0464   0.0854   0.0152   0.0849   2.5768   1.0499   2.3452   1.0070 0.2316051 1.454734 
1 1 1   36   17   29 o   2.9005   0.7337   0.0871   0.0553   0.1170   0.0765   0.0543   0.0800   3.2037   1.0428   2.5972   1.0323 0.6065598 1.467358 
1 1 1   36   17   30 o   3.3114   0.6918   0.1251   0.0510   0.1670   0.0718   0.0824   0.0724   3.8098   0.9459   2.8129   1.0096 0.9968805 1.383507 
1 1 1   36   17   31 o   3.2399   0.6831   0.1201   0.0476   0.1150   0.0668   0.1254   0.0678   3.1753   0.9661   3.3045   0.9660 -0.1291277 1.366249 
1 1 1   36   17   32 o   2.7210   0.6748   0.0777   0.0455   0.0803   0.0638   0.0751   0.0650   2.7481   0.9513   2.6939   0.9574 0.5414057E-01 1.349657 
1 1 1   36   17   33 o   2.0640   0.6167   0.0079   0.0449  -0.0216   0.0623   0.0395   0.0646   1.8058   0.8147   2.3222   0.9261 -0.5164117 1.233443 
1 1 1   36   17   34 o   2.9667   0.6331   0.0986   0.0409   0.0865   0.0573   0.1111   0.0582   2.8015   0.9018   3.1319   0.8887 -0.3303766 1.266120 
1 1 1   36   17   35 o   3.0315   0.6092   0.1021   0.0401   0.1381   0.0574   0.0678   0.0561   3.5044   0.8306   2.5586   0.8914 0.9458883 1.218424 
1 1 1   36   18    0 o   2.0018   0.9341   0.0088   0.1307   0.0088   0.1307   0.0088   0.1307   2.0018   1.3210   2.0018   1.3210 0.000000 0.000000 
1 1 1   36   18    1 o   4.1161   0.9768   0.2072   0.0962   0.1490   0.1292   0.2798   0.1442   3.5962   1.3406   4.6361   1.4211 -1.039928 1.953637 
1 1 1   36   18    2 o   4.3696   0.9681   0.2439   0.0940   0.2482   0.1299   0.2393   0.1363   4.4181   1.3473   4.3211   1.3906 0.9696484E-01 1.936235 
1 1 1   36   18    3 o   3.1820   0.9199   0.0848   0.0943   0.0433   0.1368   0.1224   0.1302   2.9594   1.2746   3.4045   1.3267 -0.4450974 1.839787 
1 1 1   36   18    4 o   10.570   0.4235   1.1674   0.0895   1.2212   0.1271   1.1145   0.1260   10.820   0.5871   10.320   0.6104 0.5007648 0.8469436 
1 1 1   36   18    5 o   5.9067   0.7867   0.4104   0.0895   0.4166   0.1263   0.4043   0.1269   5.9609   1.1006   5.8525   1.1243 0.1084709 1.573368 
1 1 1   36   18    6 o   2.7923   0.8702   0.0145   0.0946   0.0183   0.1290   0.0100   0.1390   2.7736   1.2163   2.8109   1.2450 -0.3729200E-01 1.740494 
1 1 1   36   18    7 o   8.8734   0.4903   0.8348   0.0869   0.8705   0.1232   0.7993   0.1227   9.0730   0.6788   8.6738   0.7076 0.3991604 0.9805036 
1 1 1   36   18    8 o   3.4199   0.9109   0.1238   0.0869   0.0750   0.1211   0.1755   0.1247   3.0421   1.2467   3.7978   1.3284 -0.7556863 1.821774 
1 1 1   36   18    9 o   3.0931   0.8871   0.0662   0.0903   0.1487   0.1279  -0.0159   0.1276   3.5914   1.3350   2.5948   1.1685 0.9966128 1.774166 
1 1 1   36   18   10 o   3.3402   0.9084   0.1099   0.0886   0.1726   0.1266   0.0496   0.1240   3.7761   1.3366   2.9043   1.2307 0.8718050 1.816884 
1 1 1   36   18   11 o   2.8523   0.8558   0.0358   0.0870   0.0932   0.1240  -0.0199   0.1221   3.1785   1.2769   2.5260   1.1398 0.6525657 1.711656 
1 1 1   36   18   12 o   9.1239   0.4686   0.8718   0.0851   0.7645   0.1155   0.9992   0.1258   8.5020   0.6794   9.7458   0.6457 -1.243822 0.9372265 
1 1 1   36   18   13 o   2.9830   0.8805   0.0630   0.0874   0.0598   0.1291   0.0656   0.1187   2.9991   1.2627   2.9669   1.2275 0.3226900E-01 1.760961 
1 1 1   36   18   14 o   3.2494   0.8814   0.1024   0.0834   0.1608   0.1183   0.0446   0.1176   3.6712   1.2928   2.8277   1.1985 0.8435771 1.762873 
1 1 1   36   18   15 o   2.7455   0.8330   0.0318   0.0822   0.0157   0.1161   0.0479   0.1164   2.6520   1.1585   2.8391   1.1973 -0.1870418 1.666039 
1 1 1   36   18   16 o   2.2093   0.7355  -0.0873   0.0836  -0.0679   0.1138  -0.1102   0.1233   2.2356   1.0421   2.1830   1.0383 0.5252671E-01 1.471011 
1 1 1   36   18   17 o   5.8024   0.6690   0.3779   0.0758   0.4064   0.1077   0.3499   0.1067   6.0852   0.8847   5.5197   1.0039 0.5654278 1.338093 
1 1 1   36   18   18 o   3.9339   0.8445   0.1849   0.0744   0.1310   0.1029   0.2440   0.1077   3.3893   1.2044   4.4786   1.1840 -1.089310 1.688923 
1 1 1   36   18   19 o   7.5803   0.4686   0.6045   0.0709   0.5554   0.0978   0.6589   0.1029   7.2493   0.6746   7.9113   0.6506 -0.6620097 0.9372154 
1 1 1   36   18   20 o   5.1465   0.7615   0.3109   0.0759   0.3025   0.1070   0.3193   0.1076   5.0665   1.0876   5.2265   1.0661 -0.1599879 1.522969 
1 1 1   36   18   21 o   2.7268   0.8058   0.0452   0.0736   0.0556   0.1024   0.0340   0.1059   2.7846   1.1445   2.6689   1.1345 0.1156433 1.611546 
1 1 1   36   18   22 o   3.6516   0.8524   0.1589   0.0749   0.1081   0.1101   0.2025   0.1021   3.2201   1.2284   4.0831   1.1821 -0.8630469 1.704748 
1 1 1   36   18   23 o   5.4490   0.5917   0.3231   0.0643   0.3268   0.0886   0.3189   0.0936   5.4988   0.8052   5.3993   0.8671 0.9953976E-01 1.183357 
1 1 1   36   18   24 o   2.1031   0.6771  -0.0334   0.0627  -0.0281   0.0863  -0.0393   0.0914   2.0994   0.9522   2.1068   0.9628 -0.7426500E-02 1.354119 
1 1 1   36   18   25 o   2.3960   0.7033   0.0278   0.0566   0.0576   0.0781  -0.0052   0.0822   2.6090   1.0250   2.1830   0.9633 0.4259961 1.406598 
1 1 1   36   18   26 o   3.5685   0.7047   0.1475   0.0525   0.1282   0.0731   0.1679   0.0753   3.3325   1.0097   3.8045   0.9833 -0.4719160 1.409395 
1 1 1   36   18   27 o   2.2649   0.6682   0.0208   0.0512  -0.0057   0.0718   0.0482   0.0729   2.0476   0.9023   2.4821   0.9858 -0.4345570 1.336383 
1 1 1   36   18   28 o   2.2746   0.6649   0.0274   0.0495   0.0395   0.0692   0.0148   0.0708   2.3680   0.9528   2.1813   0.9276 0.1867185 1.329762 
1 1 1   36   18   29 o   2.9416   0.6741   0.0947   0.0461   0.0705   0.0642   0.1204   0.0662   2.6391   0.9500   3.2440   0.9566 -0.6048472 1.348229 
1 1 1   36   18   30 o   2.0399   0.6137   0.0077   0.0448   0.0300   0.0620  -0.0166   0.0647   2.2043   0.8960   1.8755   0.8388 0.3287749 1.227331 
1 1 1   36   18   31 o   2.0973   0.6060   0.0114   0.0432  -0.0339   0.0605   0.0588   0.0619   1.7006   0.7795   2.4940   0.9282 -0.7933983 1.212085 
1 1 1   36   18   32 f   2.1188   0.6081   0.0229   0.0415  -0.0040   0.0590   0.0492   0.0583   1.8794   0.8233   2.3581   0.8952 -0.4787279 1.216254 
1 1 1   36   19    0 o   2.1270   0.9402   0.0505   0.1129   0.0505   0.1129   0.0505   0.1129   2.1270   1.3297   2.1270   1.3297 0.000000 0.000000 
1 1 1   36   19    1 o   12.692   0.3459   1.6647   0.0869   1.7043   0.1159   1.6140   0.1313   12.893   0.4496   12.491   0.5258 0.4026699 0.6917904 
1 1 1   36   19    2 o   3.0261   0.8749   0.0749   0.0838   0.0830   0.1124   0.0648   0.1259   3.0442   1.2186   3.0081   1.2556 0.3600526E-01 1.749713 
1 1 1   36   19    3 o   4.5098   0.8641   0.2504   0.0799   0.2422   0.1175   0.2574   0.1089   4.4127   1.2653   4.6068   1.1771 -0.1941037 1.728184 
1 1 1   36   19    4 o   4.9149   0.8083   0.2895   0.0780   0.3014   0.1103   0.2775   0.1104   5.0325   1.1245   4.7974   1.1615 0.2351732 1.616671 
1 1 1   36   19    5 o   4.2602   0.8619   0.2230   0.0776   0.2513   0.1094   0.1943   0.1102   4.5425   1.1900   3.9779   1.2470 0.5645170 1.723728 
1 1 1   36   19    6 o   3.7065   0.9001   0.1652   0.0806   0.1694   0.1081   0.1599   0.1209   3.7456   1.2395   3.6674   1.3056 0.7818007E-01 1.800268 
1 1 1   36   19    7 o   5.9321   0.6358   0.3875   0.0754   0.3919   0.1055   0.3829   0.1078   5.9760   0.8829   5.8883   0.9151 0.8772802E-01 1.271598 
1 1 1   36   19    8 o   4.1095   0.8583   0.2056   0.0761   0.1709   0.1058   0.2428   0.1095   3.7616   1.2262   4.4575   1.2013 -0.6958702 1.716547 
1 1 1   36   19    9 o   3.1465   0.8602   0.0994   0.0771   0.0987   0.1088   0.1001   0.1093   3.1403   1.2150   3.1527   1.2180 -0.1243591E-01 1.720431 
1 1 1   36   19   10 o   3.4568   0.8480   0.1239   0.0770   0.0434   0.1051   0.2171   0.1131   2.7229   1.1425   4.1908   1.2535 -1.467876 1.696033 
1 1 1   36   19   11 o   7.3972   0.5123   0.5825   0.0753   0.6743   0.1086   0.4977   0.1044   7.9844   0.6801   6.8099   0.7664 1.174458 1.024631 
1 1 1   36   19   12 o   2.9360   0.8279   0.0603   0.0776  -0.0103   0.1090   0.1330   0.1105   2.4463   1.0913   3.4257   1.2453 -0.9793773 1.655804 
1 1 1   36   19   13 o   2.9585   0.8490   0.0710   0.0788   0.0501   0.1117   0.0917   0.1111   2.8176   1.1797   3.0994   1.2212 -0.2817810 1.697932 
1 1 1   36   19   14 o   3.3042   0.8848   0.1148   0.0803   0.1424   0.1187   0.0914   0.1090   3.5224   1.2898   3.0861   1.2116 0.4363182 1.769617 
1 1 1   36   19   15 o   2.1304   0.7114  -0.0947   0.0798  -0.1271   0.1129  -0.0623   0.1127   2.0138   0.9672   2.2470   1.0434 -0.2331305 1.422713 
1 1 1   36   19   16 o   3.8006   0.8891   0.1755   0.0786   0.1760   0.1081   0.1748   0.1144   3.8081   1.2396   3.7930   1.2750 0.1507473E-01 1.778200 
1 1 1   36   19   17 o   5.8983   0.6690   0.3848   0.0787   0.3589   0.1068   0.4156   0.1165   5.6868   0.9387   6.1097   0.9536 -0.4228878 1.338071 
1 1 1   36   19   18 o   4.1670   0.8523   0.2137   0.0763   0.2496   0.1051   0.1737   0.1109   4.5499   1.1533   3.7841   1.2552 0.7658124 1.704575 
1 1 1   36   19   19 o   4.2141   0.7729   0.2117   0.0662   0.1801   0.0942   0.2426   0.0931   3.8761   1.1400   4.5522   1.0441 -0.6761401 1.545838 
1 1 1   36   19   20 o   2.6177   0.7418   0.0534   0.0591   0.0577   0.0819   0.0488   0.0853   2.6403   1.0457   2.5952   1.0523 0.4519415E-01 1.483509 
1 1 1   36   19   21 o   4.0936   0.7206   0.1969   0.0589   0.1775   0.0860   0.2140   0.0808   3.8725   1.0738   4.3147   0.9612 -0.4421151 1.441129 
1 1 1   36   19   22 o   3.5434   0.7076   0.1457   0.0534   0.1791   0.0755   0.1123   0.0755   3.9380   0.9644   3.1488   1.0356 0.7891660 1.415172 
1 1 1   36   19   23 o   3.3282   0.7016   0.1255   0.0514   0.0907   0.0708   0.1641   0.0747   2.8956   1.0023   3.7607   0.9820 -0.8651371 1.403182 
1 1 1   36   19   24 o   2.3775   0.6818   0.0326   0.0528   0.0668   0.0705  -0.0109   0.0796   2.6409   0.9892   2.1142   0.9384 0.5266340 1.363551 
1 1 1   36   19   25 o   2.6402   0.6795   0.0673   0.0478   0.0947   0.0670   0.0387   0.0683   2.9290   0.9756   2.3513   0.9463 0.5776370 1.359099 
1 1 1   36   19   26 o   5.4388   0.4061   0.3108   0.0436   0.3580   0.0610   0.2614   0.0624   5.8853   0.5182   4.9924   0.6252 0.8928113 0.8121079 
1 1 1   36   19   27 o   2.0543   0.6159   0.0073   0.0451   0.0369   0.0632  -0.0236   0.0645   2.2822   0.9136   1.8265   0.8261 0.4557022 1.231740 
1 1 1   36   19   28 o   2.7620   0.6497   0.0825   0.0422   0.0714   0.0589   0.0941   0.0604   2.6170   0.9129   2.9070   0.9248 -0.2899716 1.299462 
1 1 1   36   19   29 o   1.8854   0.5796  -0.0044   0.0416   0.0182   0.0581  -0.0283   0.0597   2.0487   0.8538   1.7220   0.7841 0.3267354 1.159206 
1 1 1   36   20    0 o   3.5159   1.0676   0.1944   0.1080   0.1944   0.1080   0.1944   0.1080   3.5159   1.5098   3.5159   1.5098 0.000000 0.000000 
1 1 1   36   20    1 o   2.6366   0.7883   0.0348   0.0717   0.0263   0.1017   0.0432   0.1012   2.5840   1.1055   2.6891   1.1242 -0.1051502 1.576689 
1 1 1   36   20    2 o   6.0130   0.5790   0.3931   0.0692   0.3476   0.0981   0.4381   0.0977   5.6358   0.8702   6.3903   0.7641 -0.7544842 1.158044 
1 1 1   36   20    3 o   2.6183   0.7992   0.0172   0.0771  -0.0170   0.1067   0.0547   0.1116   2.3891   1.0725   2.8476   1.1851 -0.4584904 1.598381 
1 1 1   36   20    4 o   5.4858   0.6509   0.3382   0.0688   0.2791   0.0971   0.3978   0.0976   4.9045   1.0237   6.0672   0.8043 -1.162696 1.301877 
1 1 1   36   20    5 o   2.7273   0.7990   0.0484   0.0717   0.0340   0.1023   0.0622   0.1004   2.6387   1.1182   2.8158   1.1417 -0.1770325 1.598084 
1 1 1   36   20    6 o   2.2761   0.7377  -0.0500   0.0775  -0.0008   0.1045  -0.1100   0.1154   2.4540   1.0842   2.0982   1.0005 0.3557777 1.475327 
1 1 1   36   20    7 o   2.8419   0.8183   0.0486   0.0768  -0.0171   0.1077   0.1164   0.1095   2.3985   1.0770   3.2852   1.2323 -0.8866727 1.636621 
1 1 1   36   20    8 o   3.3121   0.8391   0.1199   0.0725   0.1632   0.1018   0.0754   0.1032   3.6905   1.2029   2.9337   1.1703 0.7567494 1.678285 
1 1 1   36   20    9 o   2.6058   0.7953   0.0221   0.0754   0.0208   0.1019   0.0237   0.1120   2.5516   1.0994   2.6600   1.1496 -0.1084816 1.590651 
1 1 1   36   20   10 o   5.8801   0.5952   0.3760   0.0699   0.3524   0.0976   0.4009   0.1002   5.6806   0.8594   6.0797   0.8237 -0.3991518 1.190407 
1 1 1   36   20   11 o   3.7077   0.8332   0.1639   0.0695   0.1470   0.0959   0.1827   0.1010   3.5321   1.1672   3.8833   1.1893 -0.3511384 1.666357 
1 1 1   36   20   12 o   3.0009   0.8169   0.0871   0.0693   0.0708   0.0967   0.1044   0.0995   2.8554   1.1346   3.1464   1.1757 -0.2909892 1.633878 
1 1 1   36   20   13 o   2.9702   0.8094   0.0825   0.0693   0.0485   0.0991   0.1151   0.0970   2.7093   1.1213   3.2311   1.1676 -0.5217159 1.618819 
1 1 1   36   20   14 o   2.3231   0.7145  -0.0032   0.0637  -0.0484   0.0891   0.0443   0.0913   2.0323   0.9375   2.6139   1.0786 -0.5815809 1.429062 
1 1 1   36   20   15 o   2.0260   0.6585  -0.0455   0.0614  -0.0666   0.0851  -0.0227   0.0886   1.8951   0.8884   2.1569   0.9722 -0.2617832 1.316990 
1 1 1   36   20   16 o   3.7296   0.7586   0.1625   0.0597   0.1399   0.0808   0.1897   0.0886   3.4604   1.0641   3.9988   1.0814 -0.5383818 1.517113 
1 1 1   36   20   17 o   3.0145   0.7633   0.0965   0.0587   0.0784   0.0816   0.1159   0.0845   2.8245   1.0630   3.2045   1.0957 -0.3799689 1.526595 
1 1 1   36   20   18 o   2.4075   0.6893   0.0152   0.0577   0.0915   0.0807  -0.0646   0.0825   2.9457   1.0645   1.8693   0.8761 1.076374 1.378665 
1 1 1   36   20   19 o   2.5742   0.6939   0.0430   0.0536  -0.0141   0.0727   0.1111   0.0794   2.0052   0.8932   3.1431   1.0621 -1.137934 1.387774 
1 1 1   36   20   20 o   3.0776   0.7334   0.1058   0.0536   0.0967   0.0764   0.1146   0.0753   2.9804   1.0397   3.1747   1.0348 -0.1943407 1.466895 
1 1 1   36   20   21 f   2.0674   0.6369  -0.0135   0.0523   0.0363   0.0729  -0.0662   0.0751   2.3777   0.9698   1.7571   0.8260 0.6205488 1.273872 
1 1 1   36   20   22 o   2.2535   0.6574   0.0271   0.0483   0.0121   0.0696   0.0410   0.0670   2.1465   0.9164   2.3604   0.9427 -0.2139647 1.314705 
1 1 1   36   20   23 o   2.6243   0.6783   0.0680   0.0462   0.0646   0.0616   0.0724   0.0697   2.5557   0.9294   2.6928   0.9881 -0.1370342 1.356562 
1 1 1   36   20   24 o   2.0424   0.6126   0.0107   0.0438   0.0261   0.0615  -0.0051   0.0625   2.1622   0.8875   1.9225   0.8446 0.2397317 1.225133 
1 1 1   36   20   25 o   2.6230   0.6299   0.0677   0.0413   0.0327   0.0568   0.1069   0.0602   2.1712   0.8677   3.0748   0.9135 -0.9035106 1.259893 
1 1 1   36   20   26 o   2.2789   0.6358   0.0379   0.0434   0.0184   0.0627   0.0559   0.0602   2.1094   0.8835   2.4485   0.9144 -0.3391190 1.271508 
1 1 1   36   21    0 o   6.5881   0.6246   0.4770   0.1131   0.4770   0.1131   0.4770   0.1131   6.5881   0.8833   6.5881   0.8833 0.000000 0.000000 
1 1 1   36   21    1 o   3.4410   0.8555   0.1360   0.0733   0.1202   0.1028   0.1524   0.1045   3.2946   1.2009   3.5873   1.2187 -0.2927170 1.710992 
1 1 1   36   21    2 f   2.6594   0.7902   0.0310   0.0727   0.0786   0.1053  -0.0125   0.1006   2.9700   1.1829   2.3488   1.0482 0.6212351 1.580479 
1 1 1   36   21    3 o   5.4924   0.6577   0.3388   0.0703   0.3585   0.0972   0.3171   0.1019   5.7362   0.8468   5.2485   1.0066 0.4876966 1.315438 
1 1 1   36   21    4 o   2.8942   0.8017   0.0714   0.0694   0.1125   0.0979   0.0299   0.0985   3.2108   1.1715   2.5776   1.0949 0.6331420 1.603498 
1 1 1   36   21    5 o   5.0741   0.6524   0.2908   0.0637   0.2977   0.0917   0.2843   0.0887   5.1309   0.9272   5.0174   0.9180 0.1134987 1.304785 
1 1 1   36   21    6 o   2.6697   0.7593   0.0471   0.0655   0.0956   0.0886  -0.0115   0.0973   3.0205   1.1132   2.3189   1.0330 0.7016361 1.518678 
1 1 1   36   21    7 o   5.7840   0.5358   0.3593   0.0618   0.3784   0.0863   0.3390   0.0886   5.9599   0.7237   5.6081   0.7904 0.3518624 1.071647 
1 1 1   36   21    8 o   2.1474   0.6817  -0.0213   0.0614  -0.0383   0.0880  -0.0051   0.0857   2.0694   0.9452   2.2253   0.9826 -0.1558876 1.363441 
1 1 1   36   21    9 o   2.7364   0.7468   0.0683   0.0580   0.0794   0.0815   0.0569   0.0826   2.8330   1.0633   2.6398   1.0488 0.1931748 1.493531 
1 1 1   36   21   10 o   2.9346   0.7598   0.0877   0.0595   0.1161   0.0827   0.0572   0.0856   3.2031   1.0840   2.6662   1.0650 0.5368588 1.519600 
1 1 1   36   21   11 o   2.9130   0.7591   0.0855   0.0593   0.1122   0.0828   0.0575   0.0850   3.1624   1.0849   2.6636   1.0621 0.4987445 1.518264 
1 1 1   36   21   12 o   3.2773   0.7596   0.1232   0.0574   0.1206   0.0791   0.1260   0.0832   3.2464   1.0605   3.3081   1.0877 -0.6168699E-01 1.519118 
1 1 1   36   21   13 o   3.3311   0.7246   0.1282   0.0551   0.1666   0.0754   0.0841   0.0808   3.7883   0.9858   2.8740   1.0624 0.9142864 1.449281 
1 1 1   36   21   14 o   2.9217   0.7108   0.0856   0.0537   0.1399   0.0764   0.0326   0.0756   3.4682   1.0290   2.3752   0.9809 1.092983 1.421648 
1 1 1   36   21   15 o   2.5821   0.7035   0.0566   0.0521   0.0814   0.0747   0.0331   0.0727   2.8152   1.0240   2.3491   0.9649 0.4661393 1.407033 
1 1 1   36   21   16 o   3.5796   0.6636   0.1477   0.0483   0.1609   0.0671   0.1335   0.0695   3.7569   0.9032   3.4023   0.9724 0.3546259 1.327210 
1 1 1   36   21   17 o   2.9427   0.6688   0.0934   0.0473   0.1363   0.0664   0.0492   0.0674   3.4451   0.9380   2.4402   0.9536 1.004890 1.337656 
1 1 1   36   21   18 o   5.7052   0.3840   0.3380   0.0437   0.3466   0.0602   0.3284   0.0635   5.7903   0.5201   5.6201   0.5652 0.1702094 0.7680938 
1 1 1   36   21   19 o   2.1169   0.6406   0.0099   0.0485  -0.0024   0.0702   0.0211   0.0670   2.0489   0.8977   2.1849   0.9141 -0.1360192 1.281227 
1 1 1   36   21   20 o   2.1915   0.6383   0.0262   0.0451   0.0268   0.0631   0.0256   0.0645   2.1885   0.8991   2.1945   0.9063 -0.5932808E-02 1.276571 
1 1 1   36   21   21 o   2.1382   0.6238   0.0238   0.0433   0.0271   0.0607   0.0203   0.0617   2.1624   0.8838   2.1140   0.8805 0.4841685E-01 1.247533 
1 1 1   36   21   22 o   2.3417   0.7323  -0.0042   0.0676  -0.0149   0.1002   0.0048   0.0916   2.3323   1.0434   2.3512   1.0278 -0.1886535E-01 1.464659 
1 1 1   36   22    0 f   2.2534   0.8823   0.0810   0.0812   0.0810   0.0812   0.0810   0.0812   2.2534   1.2478   2.2534   1.2478 0.000000 0.000000 
1 1 1   36   22    1 o   2.1325   0.6694  -0.0182   0.0583   0.0215   0.0828  -0.0572   0.0821   2.3665   1.0046   1.8985   0.8851 0.4679953 1.338868 
1 1 1   36   22    2 o   3.5638   0.7288   0.1469   0.0555   0.1796   0.0806   0.1175   0.0764   3.9186   1.0189   3.2090   1.0423 0.7096562 1.457516 
1 1 1   36   22    3 o   2.1268   0.6741  -0.0230   0.0598   0.0079   0.0870  -0.0506   0.0822   2.3209   1.0083   1.9326   0.8950 0.3882673 1.348255 
1 1 1   36   22    4 o   2.3661   0.6923   0.0298   0.0538   0.0126   0.0750   0.0479   0.0771   2.2149   0.9485   2.5174   1.0088 -0.3025267 1.384659 
1 1 1   36   22    5 o   3.2053   0.7210   0.1174   0.0522   0.1286   0.0731   0.1057   0.0746   3.3369   1.0093   3.0738   1.0300 0.2630761 1.442088 
1 1 1   36   22    6 o   3.1097   0.7535   0.1048   0.0562   0.0858   0.0739   0.1309   0.0865   2.8560   1.0202   3.3633   1.1091 -0.5072713 1.506941 
1 1 1   36   22    7 f   2.8060   0.7385   0.0750   0.0571   0.1088   0.0800   0.0400   0.0814   3.1205   1.0666   2.4914   1.0217 0.6290915 1.476986 
1 1 1   36   22    8 o   2.6347   0.7377   0.0560   0.0582   0.0735   0.0819   0.0382   0.0827   2.7796   1.0594   2.4898   1.0268 0.2898221 1.475384 
1 1 1   36   22    9 o   2.3910   0.7013   0.0232   0.0572   0.0661   0.0808  -0.0197   0.0808   2.7048   1.0472   2.0773   0.9329 0.6274762 1.402501 
1 1 1   36   22   10 o   2.8126   0.7011   0.0769   0.0517   0.0324   0.0717   0.1250   0.0745   2.3325   0.9581   3.2927   1.0237 -0.9602001 1.402111 
1 1 1   36   22   11 o   1.9564   0.6244  -0.0279   0.0521  -0.0523   0.0712   0.0002   0.0764   1.7664   0.8237   2.1465   0.9386 -0.3801113 1.248781 
1 1 1   36   22   12 o   2.0255   0.6327  -0.0078   0.0503  -0.0077   0.0721  -0.0078   0.0702   2.0386   0.9006   2.0123   0.8888 0.2636695E-01 1.265300 
1 1 1   36   22   13 o   3.1784   0.6670   0.1149   0.0467   0.1446   0.0652   0.0837   0.0669   3.5564   0.9119   2.8004   0.9737 0.7560949 1.334018 
1 1 1   36   22   14 o   1.9318   0.6074  -0.0137   0.0474   0.0009   0.0665  -0.0288   0.0675   2.0227   0.8802   1.8410   0.8372 0.1816889 1.214738 
1 1 1   36   22   15 o   4.1857   0.5357   0.1918   0.0435   0.2194   0.0610   0.1632   0.0621   4.5582   0.6692   3.8133   0.8368 0.7448716 1.071462 
1 1 1   36   22   16 f   5.3291   0.3970   0.2954   0.0422   0.2909   0.0613   0.2995   0.0583   5.2838   0.5797   5.3745   0.5425 -0.9069443E-01 0.7940060 
1 1 1   36   23    0 f   2.1023   0.7870   0.0702   0.0621   0.0702   0.0621   0.0702   0.0621   2.1023   1.1130   2.1023   1.1130 0.000000 0.000000 
1 1 1   36   23    1 o   2.9988   0.6434   0.0997   0.0432   0.1315   0.0617   0.0691   0.0606   3.3975   0.8949   2.6002   0.9246 0.7973051 1.286790 
1 1 1   36   23    2 o   2.0511   0.6232   0.0071   0.0461  -0.0045   0.0684   0.0167   0.0624   2.0108   0.8836   2.0914   0.8789 -0.8059382E-01 1.246313 
1 1 1   36   23    3 f   2.4953   0.6784   0.0548   0.0477   0.0482   0.0696   0.0606   0.0654   2.4515   0.9665   2.5391   0.9522 -0.8756423E-01 1.356755 
1 1 1   36   23    4 o   2.9919   0.6608   0.0997   0.0448   0.1256   0.0634   0.0736   0.0635   3.3149   0.9225   2.6689   0.9462 0.6459353 1.321507 
1 1 1   36   23    5 o   3.3308   0.6765   0.1282   0.0482   0.1516   0.0663   0.1018   0.0704   3.6418   0.9114   3.0198   1.0000 0.6219316 1.352989 
1 1 1   36   23    6 f   3.3974   0.6774   0.1354   0.0490   0.1592   0.0646   0.1031   0.0751   3.7489   0.8759   3.0459   1.0335 0.7030787 1.354734 
1 1 1   36   23    7 o   2.3282   0.6723   0.0338   0.0496   0.0407   0.0686   0.0262   0.0718   2.3734   0.9514   2.2829   0.9502 0.9044313E-01 1.344620 
1 1 1   36   23    8 o   2.3949   0.7272  -0.0210   0.0660  -0.0961   0.0864   0.0845   0.1024   1.7934   0.8577   2.9964   1.1747 -1.202965 1.454465 
1 1 1   37    1    0 o   6.2800   2.5778   0.5123   0.7360   0.5123   0.7360   0.5123   0.7360   6.2800   3.6456   6.2800   3.6456 0.000000 0.000000 
1 1 1   37    1    1 o   25.871   1.1138   6.7330   0.5746   6.8213   0.8484   6.6583   0.7810   26.021   1.6302   25.721   1.5181 0.3001652 2.227573 
1 1 1   37    1    2 o   39.737   0.7789   15.840   0.6189   16.134   0.8843   15.558   0.8667   40.098   1.1026   39.377   1.1005 0.7219543 1.557816 
1 1 1   37    1    3 o   39.658   0.8277   15.675   0.6459   16.405   1.0183   15.184   0.8356   40.412   1.2599   38.904   1.0739 1.508797 1.655474 
1 1 1   37    1    4 o   34.356   0.8621   11.815   0.5911   11.283   0.8050   12.437   0.8709   33.521   1.2007   35.190   1.2375 -1.668633 1.724236 
1 1 1   37    1    5 o   22.729   1.1691   5.2137   0.5307   5.3746   0.7385   5.0418   0.7631   23.099   1.5986   22.360   1.7063 0.7380848 2.338196 
1 1 1   37    1    6 o   13.983   1.9620   2.0537   0.5371   1.6967   0.7655   2.3999   0.7538   12.608   3.0619   15.357   2.4541 -2.749570 3.923991 
1 1 1   37    1    7 o   57.697   0.6951   33.279   0.7955   32.597   1.0543   34.180   1.2120   57.022   0.9245   58.371   1.0382 -1.348911 1.390155 
1 1 1   37    1    8 o   32.540   0.9155   10.625   0.5949   10.347   0.8155   10.941   0.8698   32.088   1.2707   32.991   1.3183 -0.9029808 1.831011 
1 1 1   37    1    9 o   39.517   0.8418   15.726   0.6617   16.138   0.8974   15.235   0.9796   40.096   1.1191   38.938   1.2579 1.157639 1.683669 
1 1 1   37    1   10 o   55.207   0.6554   30.554   0.7235   30.280   1.0130   30.840   1.0338   54.955   0.9217   55.458   0.9321 -0.5037231 1.310810 
1 1 1   37    1   11 o   26.146   1.0016   6.8733   0.5235   7.1355   0.7539   6.6292   0.7274   26.627   1.4157   25.665   1.4172 0.9622650 2.003174 
1 1 1   37    1   12 o   18.647   1.3695   3.5197   0.5102   3.5472   0.7404   3.4948   0.7040   18.712   1.9784   18.583   1.8942 0.1288109 2.739017 
1 1 1   37    1   13 o   30.458   0.8598   9.3244   0.5237   9.2235   0.7348   9.4286   0.7466   30.291   1.2128   30.625   1.2190 -0.3341408 1.719555 
1 1 1   37    1   14 o   33.253   0.7477   11.095   0.4970   11.428   0.7161   10.786   0.6904   33.733   1.0615   32.772   1.0533 0.9611740 1.495415 
1 1 1   37    1   15 o   40.329   0.6787   16.288   0.5464   15.742   0.7454   16.922   0.8032   39.604   0.9411   41.055   0.9783 -1.451393 1.357420 
1 1 1   37    1   16 o   41.601   0.6233   17.352   0.5183   18.142   0.7444   16.609   0.7222   42.521   0.8753   40.682   0.8876 1.838310 1.246639 
1 1 1   37    1   17 o   48.357   0.5778   23.461   0.5588   23.007   0.7903   23.914   0.7901   47.888   0.8252   48.827   0.8091 -0.9386673 1.155691 
1 1 1   37    1   18 o   23.930   0.8724   5.7596   0.4170   6.1852   0.6026   5.3686   0.5776   24.779   1.2161   23.080   1.2512 1.698355 1.744815 
1 1 1   37    1   19 o   14.819   1.3323   2.2557   0.3890   1.8106   0.5484   2.7065   0.5519   13.308   2.0602   16.329   1.6898 -3.020950 2.664533 
1 1 1   37    1   20 o   28.586   0.7677   8.2528   0.4374   7.7017   0.6299   8.7663   0.6080   27.651   1.1390   29.520   1.0298 -1.868885 1.535500 
1 1 1   37    1   21 o   50.449   0.5482   25.557   0.5528   25.212   0.7942   25.880   0.7698   50.116   0.7924   50.783   0.7579 -0.6674004 1.096494 
1 1 1   37    1   22 o   22.286   0.8800   5.0414   0.3901   4.7362   0.5712   5.3081   0.5341   21.636   1.3199   22.935   1.1643 -1.298578 1.760061 
1 1 1   37    1   23 f   46.180   0.5387   21.402   0.4971   20.158   0.6941   22.712   0.7122   44.799   0.7747   47.560   0.7488 -2.760769 1.077379 
1 1 1   37    1   24 o   9.8895   1.6878   1.0823   0.3357   0.7747   0.4938   1.3466   0.4577   8.5375   2.6321   11.241   2.1134 -2.704002 3.375551 
1 1 1   37    1   25 o   44.925   0.5125   20.278   0.4603   19.944   0.6561   20.602   0.6460   44.556   0.7363   45.293   0.7132 -0.7363892 1.025022 
1 1 1   37    1   26 o   30.724   0.6487   9.5158   0.3984   9.2235   0.5649   9.8052   0.5621   30.250   0.9337   31.198   0.9008 -0.9477081 1.297402 
1 1 1   37    1   27 o   12.211   1.3605   1.5869   0.3182   1.2727   0.4542   1.8899   0.4460   10.858   2.1682   13.564   1.6441 -2.706367 2.721033 
1 1 1   37    1   28 o   7.5602   1.7021   0.6065   0.2931   0.4926   0.4277   0.7075   0.4026   7.0571   2.4609   8.0632   2.3522 -1.006155 3.404254 
1 1 1   37    1   29 o   13.942   1.0636   1.9961   0.2949   2.0352   0.4428   1.9650   0.3954   14.045   1.5762   13.839   1.4286 0.2061872 2.127292 
1 1 1   37    1   30 o   9.8145   1.4991   1.0567   0.2857   1.0985   0.4114   1.0179   0.3970   10.005   2.1206   9.6241   2.1196 0.3806496 2.998289 
1 1 1   37    1   31 o   25.646   0.5995   6.6417   0.3071   6.7765   0.4470   6.5211   0.4227   25.887   0.8633   25.405   0.8320 0.4825954 1.198913 
1 1 1   37    1   32 o   20.236   0.6192   4.1479   0.2505   3.9684   0.3527   4.3306   0.3557   19.790   0.8911   20.683   0.8600 -0.8927326 1.238394 
1 1 1   37    1   33 f   10.423   1.0845   1.1297   0.2242   1.1663   0.3416   1.1020   0.2972   10.546   1.6196   10.300   1.4427 0.2452440 2.168961 
1 1 1   37    1   34 o   13.777   0.7152   1.9152   0.1959   2.2170   0.2949   1.6769   0.2620   14.740   1.0003   12.813   1.0223 1.926186 1.430305 
1 1 1   37    1   35 o   5.7135   1.3890   0.3280   0.2025   0.4746   0.2735   0.1503   0.3011   6.5302   1.9482   4.8968   1.9804 1.633420 2.778028 
1 1 1   37    1   36 o   18.191   0.5747   3.3529   0.2067   3.2597   0.2708   3.4829   0.3199   17.912   0.7559   18.470   0.8659 -0.5578365 1.149432 
1 1 1   37    1   37 o   4.5156   1.2933   0.1339   0.1814   0.1497   0.2502   0.1164   0.2635   4.5552   1.8204   4.4760   1.8375 0.7916403E-01 2.586557 
1 1 1   37    1   38 o   4.3260   1.2416   0.1202   0.1669   0.0964   0.2242   0.1498   0.2500   4.1264   1.6945   4.5256   1.8151 -0.3992043 2.483153 
1 1 1   37    1   39 o   11.001   0.7324   1.2598   0.1605   1.2200   0.2162   1.3086   0.2395   10.825   0.9989   11.178   1.0715 -0.3530607 1.464837 
1 1 1   37    1   40 o   3.7958   1.1494   0.0387   0.1544   0.0059   0.2047   0.0821   0.2351   3.5326   1.5406   4.0590   1.7062 -0.5263677 2.298871 
1 1 1   37    1   41 f   5.7103   1.0755   0.3930   0.1376   0.5632   0.1836   0.1750   0.2078   7.0830   1.3446   4.3375   1.6790 2.745542 2.151016 
1 1 1   37    1   42 o   10.861   0.6129   1.2545   0.1304   1.4090   0.1758   1.0655   0.1944   11.675   0.7528   10.046   0.9674 1.628692 1.225753 
1 1 1   37    1   43 o   2.9182   0.9518  -0.0953   0.1298  -0.0758   0.1772  -0.1178   0.1907   2.9298   1.3394   2.9066   1.3527 0.2325130E-01 1.903611 
1 1 1   37    1   44 o   4.2801   1.1066   0.1900   0.1271   0.2930   0.1881   0.1034   0.1725   4.9020   1.6349   3.6583   1.4917 1.243744 2.213115 
1 1 1   37    1   45 o   3.2104   0.9518   0.0605   0.1037   0.0896   0.1385   0.0233   0.1565   3.3287   1.3444   3.0921   1.3478 0.2366052 1.903691 
1 1 1   37    1   46 o   4.3950   0.9462   0.2384   0.0958   0.3216   0.1326   0.1476   0.1385   5.1301   1.2918   3.6599   1.3829 1.470219 1.892354 
1 1 1   37    1   47 o   3.4981   0.9544   0.1258   0.0946   0.0823   0.1247   0.1849   0.1454   3.1100   1.2682   3.8863   1.4268 -0.7762823 1.908889 
1 1 1   37    1   48 o   3.8315   0.8649   0.1766   0.0743   0.1605   0.0996   0.1968   0.1117   3.6649   1.1897   3.9981   1.2558 -0.3331859 1.729859 
1 1 1   37    1   49 o   3.5070   0.8484   0.1431   0.0721   0.1680   0.1024   0.1187   0.1016   3.7363   1.2060   3.2777   1.1936 0.4585509 1.696774 
1 1 1   37    1   50 o   5.0412   0.6574   0.2933   0.0633   0.3526   0.0861   0.2234   0.0935   5.7403   0.7499   4.3422   1.0800 1.398092 1.314788 
1 1 1   37    1   51 o   4.6571   0.6537   0.2447   0.0586   0.2279   0.0791   0.2650   0.0871   4.4831   0.9139   4.8311   0.9350 -0.3479681 1.307470 
1 1 1   37    1   52 o   2.4453   0.7079   0.0124   0.0584  -0.0477   0.0768   0.0947   0.0899   1.8722   0.8663   3.0184   1.1198 -1.146170 1.415733 
1 1 1   37    1   53 o   2.8330   0.7074   0.0850   0.0503   0.0982   0.0686   0.0695   0.0741   2.9742   0.9875   2.6917   1.0131 0.2824957 1.414717 
1 1 1   37    1   54 o   3.1338   0.6591   0.1103   0.0467   0.1528   0.0653   0.0660   0.0668   3.6617   0.8975   2.6059   0.9654 1.055743 1.318126 
1 1 1   37    1   55 o   3.0881   0.6363   0.1078   0.0416   0.1066   0.0566   0.1092   0.0613   3.0720   0.8778   3.1041   0.9214 -0.3210759E-01 1.272569 
1 1 1   37    1   56 o   2.1911   0.6226   0.0323   0.0417   0.0308   0.0582   0.0337   0.0597   2.1681   0.8733   2.2141   0.8876 -0.4601526E-01 1.245179 
1 1 1   37    1   57 o   2.3225   0.6461   0.0419   0.0441   0.0362   0.0621   0.0477   0.0626   2.2641   0.9061   2.3809   0.9213 -0.1168177 1.292261 
1 1 1   37    2    0 o   59.593   0.6086   35.577   1.0253   35.577   1.0253   35.577   1.0253   59.593   0.8606   59.593   0.8606 0.000000 0.000000 
1 1 1   37    2    1 o   25.482   1.0415   6.5658   0.5279   6.2017   0.7743   6.8822   0.7217   24.809   1.5605   26.156   1.3797 -1.347437 2.082959 
1 1 1   37    2    2 o   47.183   0.6589   22.303   0.6215   23.066   0.8947   21.592   0.8639   47.961   0.9327   46.404   0.9309 1.556835 1.317747 
1 1 1   37    2    3 o   34.679   0.7844   12.062   0.5438   12.544   0.7822   11.612   0.7565   35.349   1.1064   34.009   1.1122 1.340038 1.568836 
1 1 1   37    2    4 o   26.516   1.0829   7.0454   0.5698   7.3775   0.8699   6.7959   0.7540   27.050   1.6079   25.981   1.4510 1.068403 2.165853 
1 1 1   37    2    5 o   26.587   0.9571   7.1114   0.5088   7.1447   0.7127   7.0768   0.7266   26.652   1.3371   26.521   1.3698 0.1305866 1.914190 
1 1 1   37    2    6 o   7.0277   2.0112   0.1463   0.4591   0.5125   0.6477  -0.2235   0.6509   8.0250   2.9999   6.0305   2.6796 1.994534 4.022403 
1 1 1   37    2    7 o   25.061   1.0502   6.2687   0.5213   5.9319   0.6836   6.7366   0.8057   24.273   1.4081   25.848   1.5586 -1.574509 2.100465 
1 1 1   37    2    8 o   39.651   0.7198   15.780   0.5702   15.775   0.8253   15.784   0.7888   39.642   1.0409   39.660   0.9945 -0.1771545E-01 1.439625 
1 1 1   37    2    9 o   24.614   1.0689   6.0907   0.5253   5.8010   0.7169   6.4264   0.7718   23.986   1.4944   25.241   1.5288 -1.254982 2.137876 
1 1 1   37    2   10 o   62.663   0.6344   39.437   0.7940   40.747   1.1083   38.056   1.1382   63.740   0.8694   61.587   0.9240 2.152641 1.268717 
1 1 1   37    2   11 o   44.689   0.7072   20.006   0.6306   20.705   0.9304   19.413   0.8575   45.405   1.0246   43.974   0.9750 1.430988 1.414371 
1 1 1   37    2   12 o   9.7804   1.9850   0.9173   0.4563   1.6610   0.6664   0.2607   0.6261   12.451   2.7494   7.1094   2.8637 5.341968 3.969935 
1 1 1   37    2   13 o   21.624   1.0695   4.7253   0.4625   4.7722   0.6556   4.6788   0.6526   21.732   1.5085   21.517   1.5166 0.2148933 2.139014 
1 1 1   37    2   14 o   61.287   0.5827   37.674   0.7142   36.987   1.0008   38.387   1.0194   60.718   0.8241   61.856   0.8241 -1.137932 1.165442 
1 1 1   37    2   15 o   36.214   0.6998   13.163   0.5065   12.577   0.7033   13.795   0.7300   35.376   0.9941   37.051   0.9851 -1.675297 1.399516 
1 1 1   37    2   16 o   32.482   0.6896   10.603   0.4480   10.648   0.6365   10.559   0.6307   32.549   0.9777   32.414   0.9728 0.1358261 1.379253 
1 1 1   37    2   17 o   28.856   0.7174   8.3742   0.4140   8.4065   0.5838   8.3416   0.5872   28.912   1.0096   28.799   1.0194 0.1135559 1.434717 
1 1 1   37    2   18 o   34.610   0.6130   12.027   0.4242   12.337   0.6078   11.732   0.5924   35.046   0.8671   34.175   0.8667 0.8709145 1.226020 
1 1 1   37    2   19 f   29.816   0.6644   8.9431   0.3956   8.8909   0.5737   8.9904   0.5463   29.728   0.9649   29.903   0.9135 -0.1752682 1.328758 
1 1 1   37    2   20 o   17.684   0.9804   3.1580   0.3448   3.6511   0.5030   2.7207   0.4736   18.992   1.3242   16.375   1.4461 2.616474 1.960770 
1 1 1   37    2   21 o   15.677   1.0768   2.5184   0.3349   2.2154   0.4819   2.8016   0.4658   14.737   1.6349   16.616   1.4018 -1.878647 2.153579 
1 1 1   37    2   22 o   8.5532   1.7089   0.7841   0.3152   0.5306   0.4502   1.0280   0.4416   7.3575   2.5287   9.7488   2.2993 -2.391336 3.417780 
1 1 1   37    2   23 o   18.194   0.8727   3.3669   0.3160   3.0097   0.4497   3.7152   0.4441   17.224   1.3055   19.165   1.1585 -1.941732 1.745444 
1 1 1   37    2   24 o   19.600   0.8294   3.8900   0.3251   3.9160   0.4603   3.8642   0.4593   19.666   1.1703   19.534   1.1755 0.1316814 1.658787 
1 1 1   37    2   25 o   14.405   1.0692   2.1189   0.3077   2.2164   0.4470   2.0310   0.4244   14.718   1.5184   14.092   1.5057 0.6263580 2.138408 
1 1 1   37    2   26 o   35.145   0.5531   12.426   0.3856   12.517   0.5845   12.357   0.5132   35.243   0.8292   35.047   0.7321 0.1959534 1.106175 
1 1 1   37    2   27 o   27.163   0.6979   7.3097   0.3560   7.9317   0.6329   7.0219   0.4305   27.939   1.1327   26.388   0.8157 1.550116 1.395856 
1 1 1   37    2   28 o   9.8583   1.4899   1.1017   0.2869   0.7745   0.4429   1.3382   0.3765   8.3601   2.4760   11.357   1.6578 -2.996572 2.979750 
1 1 1   37    2   29 o   13.267   1.0615   1.8062   0.2802   1.9358   0.4227   1.7046   0.3743   13.676   1.5456   12.858   1.4554 0.8180370 2.122933 
1 1 1   37    2   30 o   4.8271   1.4347   0.0151   0.2456   0.2275   0.3499  -0.1913   0.3449   5.5440   2.1719   4.1102   1.8751 1.433817 2.869318 
1 1 1   37    2   31 o   8.7687   1.4746   0.8648   0.2543   0.9218   0.3410   0.7935   0.3818   9.1506   1.9242   8.3868   2.2349 0.7638693 2.949170 
1 1 1   37    2   32 o   5.0210   1.4329   0.1334   0.2295   0.2730   0.3119  -0.0314   0.3389   5.5457   2.0800   4.4963   1.9714 1.049322 2.865761 
1 1 1   37    2   33 o   10.348   1.0788   1.1242   0.2221   1.1156   0.2991   1.1349   0.3317   10.328   1.4480   10.368   1.5996 -0.3930378E-01 2.157621 
1 1 1   37    2   34 o   14.181   0.7544   2.0856   0.2113   2.1944   0.2827   1.9478   0.3182   14.640   0.9655   13.722   1.1594 0.9177237 1.508797 
1 1 1   37    2   35 o   19.399   0.5556   3.8292   0.2134   3.8068   0.2820   3.8590   0.3263   19.358   0.7284   19.441   0.8393 -0.8258629E-01 1.111294 
1 1 1   37    2   36 o   13.739   0.7351   2.0120   0.1951   2.2659   0.2567   1.6650   0.3001   14.869   0.8633   12.609   1.1901 2.260171 1.470242 
1 1 1   37    2   37 o   12.216   0.7553   1.5590   0.1824   1.5729   0.2412   1.5404   0.2787   12.321   0.9788   12.112   1.1505 0.2084589 1.510520 
1 1 1   37    2   38 o   4.8550   1.2847   0.2350   0.1667   0.2402   0.2153   0.2272   0.2634   4.8122   1.7391   4.8978   1.8915 -0.8562374E-01 2.569459 
1 1 1   37    2   39 o   11.418   0.7084   1.3769   0.1589   1.4235   0.2087   1.3127   0.2451   11.705   0.8915   11.131   1.1011 0.5737724 1.416707 
1 1 1   37    2   40 o   3.8181   1.1197   0.0726   0.1456   0.1637   0.1972  -0.0365   0.2158   4.2182   1.6352   3.4180   1.5300 0.8001449 2.239341 
1 1 1   37    2   41 o   6.9031   0.9219   0.5319   0.1228   0.3390   0.1665   0.7622   0.1819   5.3700   1.4956   8.4362   1.0783 -3.066216 1.843762 
1 1 1   37    2   42 o   14.680   0.4025   2.1999   0.1178   2.1746   0.1600   2.2299   0.1740   14.599   0.5481   14.760   0.5896 -0.1614132 0.8049827 
1 1 1   37    2   43 o   4.0361   1.0158   0.1803   0.1031   0.1775   0.1384   0.1838   0.1543   3.9925   1.3994   4.0797   1.4727 -0.8715129E-01 2.031512 
1 1 1   37    2   44 o   4.3724   0.9978   0.2279   0.1019   0.1628   0.1423   0.2965   0.1460   3.8346   1.4111   4.9103   1.4112 -1.075668 1.995665 
1 1 1   37    2   45 o   3.4619   0.9425   0.1174   0.0941   0.0643   0.1295   0.1769   0.1370   3.0598   1.2750   3.8639   1.3884 -0.8041430 1.885033 
1 1 1   37    2   46 o   4.7310   0.8701   0.2721   0.0823   0.2525   0.1080   0.2993   0.1271   4.5623   1.1766   4.8998   1.2823 -0.3375192 1.740266 
1 1 1   37    2   47 o   3.6630   0.8983   0.1567   0.0826   0.1045   0.1163   0.2098   0.1173   3.2190   1.2541   4.1069   1.2864 -0.8879013 1.796523 
1 1 1   37    2   48 o   2.3472   0.7528  -0.0289   0.0764  -0.0373   0.1151  -0.0223   0.1021   2.3804   1.0853   2.3140   1.0435 0.6638479E-01 1.505539 
1 1 1   37    2   49 o   5.2865   0.6096   0.3055   0.0627   0.2641   0.0845   0.3560   0.0934   4.8387   0.9071   5.7343   0.8146 -0.8955555 1.219202 
1 1 1   37    2   50 o   2.9427   0.7544   0.0867   0.0599   0.1299   0.0826   0.0389   0.0870   3.3497   1.0834   2.5357   1.0500 0.8139906 1.508760 
1 1 1   37    2   51 o   7.0808   0.3630   0.5069   0.0502   0.4700   0.0635   0.5682   0.0819   6.7635   0.4696   7.3981   0.5537 -0.6346035 0.7260534 
1 1 1   37    2   52 o   3.8843   0.6442   0.1747   0.0493   0.1983   0.0665   0.1459   0.0736   4.2241   0.8166   3.5445   0.9966 0.6796083 1.288451 
1 1 1   37    2   53 o   2.6904   0.6954   0.0726   0.0488   0.0754   0.0690   0.0697   0.0690   2.7209   0.9844   2.6600   0.9824 0.6082797E-01 1.390754 
1 1 1   37    2   54 o   3.7049   0.5862   0.1516   0.0440   0.1004   0.0607   0.2083   0.0639   2.9874   0.9237   4.4224   0.7220 -1.434963 1.172349 
1 1 1   37    2   55 o   2.1259   0.6121   0.0270   0.0409   0.0317   0.0555   0.0213   0.0603   2.1458   0.8575   2.1061   0.8736 0.3965497E-01 1.224123 
1 1 1   37    2   56 o   2.1873   0.6061   0.0355   0.0394   0.0521   0.0526   0.0144   0.0593   2.3434   0.8587   2.0313   0.8555 0.3121121 1.212116 
1 1 1   37    3    0 o   21.630   1.0628   4.7667   0.6438   4.7667   0.6438   4.7667   0.6438   21.630   1.5030   21.630   1.5030 0.000000 0.000000 
1 1 1   37    3    1 o   22.469   1.0614   5.0740   0.4760   5.4508   0.7001   4.7500   0.6491   23.241   1.5061   21.697   1.4959 1.543997 2.122779 
1 1 1   37    3    2 o   21.922   1.0752   4.8524   0.4712   4.7225   0.6689   4.9803   0.6639   21.627   1.5464   22.217   1.4942 -0.5894794 2.150334 
1 1 1   37    3    3 o   27.380   0.8833   7.5382   0.4834   7.8964   0.6939   7.2003   0.6739   28.013   1.2386   26.746   1.2598 1.266212 1.766672 
1 1 1   37    3    4 o   31.271   0.8308   9.7873   0.5181   10.485   0.7687   9.2062   0.7014   32.285   1.1905   30.257   1.1591 2.028400 1.661574 
1 1 1   37    3    5 o   24.781   0.9400   6.1818   0.4656   5.8610   0.6488   6.5225   0.6685   24.116   1.3451   25.445   1.3135 -1.329142 1.880071 
1 1 1   37    3    6 o   6.0749   1.8692  -0.0795   0.4245  -0.1328   0.5941  -0.0239   0.6067   5.9120   2.6010   6.2378   2.6853 -0.3257484 3.738422 
1 1 1   37    3    7 o   20.646   1.0807   4.3063   0.4461   4.2578   0.6218   4.3577   0.6404   20.528   1.5145   20.764   1.5420 -0.2356853 2.161390 
1 1 1   37    3    8 o   30.981   0.7826   9.6252   0.4829   9.3692   0.6500   9.9404   0.7213   30.529   1.0646   31.432   1.1474 -0.9035282 1.565246 
1 1 1   37    3    9 o   31.566   0.7449   10.014   0.4701   10.388   0.6700   9.6520   0.6598   32.147   1.0420   30.984   1.0647 1.163546 1.489781 
1 1 1   37    3   10 o   13.415   1.6118   1.8797   0.4186   1.5701   0.5856   2.2032   0.5987   12.136   2.4983   14.694   2.0371 -2.557690 3.223545 
1 1 1   37    3   11 o   51.553   0.6007   26.661   0.6190   26.292   0.8599   27.058   0.8919   51.185   0.8400   51.921   0.8589 -0.7358971 1.201375 
1 1 1   37    3   12 o   17.012   1.3020   2.9868   0.4364   3.4188   0.6012   2.5059   0.6343   18.362   1.6371   15.663   2.0250 2.698769 2.603916 
1 1 1   37    3   13 o   38.422   0.6648   14.858   0.5100   15.408   0.7093   14.269   0.7337   39.166   0.9055   37.677   0.9737 1.489384 1.329649 
1 1 1   37    3   14 o   8.6984   1.9990   0.7642   0.4037   0.5881   0.5677   0.9444   0.5741   7.9661   2.8295   9.4308   2.8244 -1.464702 3.997929 
1 1 1   37    3   15 o   27.586   0.7718   7.6649   0.4258   7.6927   0.6032   7.6372   0.6012   27.635   1.0913   27.536   1.0916 0.9979820E-01 1.543576 
1 1 1   37    3   16 o   26.544   0.7656   7.1000   0.4065   7.1334   0.5747   7.0667   0.5749   26.607   1.0801   26.482   1.0855 0.1256218 1.531264 
1 1 1   37    3   17 f   18.782   1.0026   3.5996   0.3742   3.2477   0.5412   3.9219   0.5179   17.879   1.5134   19.685   1.3155 -1.806118 2.005257 
1 1 1   37    3   18 o   32.994   0.5951   10.943   0.3926   10.956   0.5630   10.931   0.5476   33.010   0.8528   32.978   0.8303 0.3237534E-01 1.190249 
1 1 1   37    3   19 o   8.6622   1.7339   0.7967   0.3206   1.0318   0.4631   0.5802   0.4444   9.7535   2.3895   7.5709   2.5132 2.182619 3.467832 
1 1 1   37    3   20 o   43.808   0.5072   19.280   0.4429   19.187   0.6526   19.360   0.6030   43.701   0.7467   43.914   0.6866 -0.2126198 1.014379 
1 1 1   37    3   21 o   14.683   1.0462   2.2098   0.3054   2.0117   0.4419   2.3910   0.4226   14.031   1.5746   15.335   1.3780 -1.304334 2.092414 
1 1 1   37    3   22 o   7.0206   1.7501   0.4613   0.3129   0.2833   0.4529   0.6238   0.4328   6.3236   2.4724   7.7176   2.4777 -1.394014 3.500213 
1 1 1   37    3   23 o   34.867   0.5345   12.237   0.3725   11.938   0.5327   12.523   0.5210   34.445   0.7732   35.288   0.7382 -0.8428841 1.069002 
1 1 1   37    3   24 o   5.3953   1.5822   0.1113   0.2791   0.1096   0.4126   0.1127   0.3790   5.4812   2.2795   5.3095   2.1949 0.1716843 3.164449 
1 1 1   37    3   25 o   20.687   0.7402   4.3198   0.3049   4.5425   0.4569   4.1409   0.4095   21.157   1.0797   20.218   1.0127 0.9390926 1.480320 
1 1 1   37    3   26 o   4.9412   1.5390  -0.1000   0.3027   0.0754   0.4192  -0.2912   0.4376   5.3715   2.2690   4.5110   2.0799 0.8604493 3.078014 
1 1 1   37    3   27 o   25.593   0.6405   6.6224   0.3273   6.5323   0.4485   6.7250   0.4786   25.414   0.8824   25.771   0.9286 -0.3564816 1.280928 
1 1 1   37    3   28 o   4.7296   1.4021  -0.0304   0.2488   0.2641   0.3290  -0.4240   0.3803   5.6170   2.1287   3.8422   1.8255 1.774836 2.804267 
1 1 1   37    3   29 o   22.324   0.5804   5.0017   0.2573   4.7159   0.3407   5.3814   0.3927   21.598   0.7887   23.051   0.8518 -1.452726 1.160884 
1 1 1   37    3   30 o   11.269   0.9836   1.3128   0.2213   1.2401   0.3026   1.3964   0.3246   10.937   1.3832   11.601   1.3989 -0.6641464 1.967264 
1 1 1   37    3   31 o   5.6865   1.3913   0.3013   0.2139   0.5160   0.2835   0.0174   0.3261   6.8136   1.9694   4.5595   1.9658 2.254089 2.782616 
1 1 1   37    3   32 o   6.7602   1.5019   0.5138   0.2282   0.4370   0.3342   0.5810   0.3123   6.3681   2.1795   7.1522   2.0671 -0.7841363 3.003818 
1 1 1   37    3   33 o   15.686   0.6842   2.5687   0.2106   2.8579   0.2834   2.2122   0.3147   16.736   0.8467   14.635   1.0750 2.100554 1.368389 
1 1 1   37    3   34 o   16.404   0.6115   2.7696   0.1989   2.8844   0.2678   2.6286   0.2969   16.814   0.7964   15.995   0.9283 0.8195620 1.223056 
1 1 1   37    3   35 o   14.590   0.7114   2.1523   0.2009   2.0068   0.2505   2.4142   0.3361   13.968   0.8968   15.212   1.1046 -1.243727 1.422786 
1 1 1   37    3   36 o   11.429   0.7356   1.3588   0.1679   1.2647   0.2301   1.4658   0.2454   11.005   1.0454   11.853   1.0352 -0.8477697 1.471189 
1 1 1   37    3   37 o   5.5703   1.1883   0.3519   0.1552   0.5230   0.2164   0.1705   0.2228   6.7158   1.6261   4.4249   1.7333 2.290859 2.376672 
1 1 1   37    3   38 o   6.7194   1.0897   0.5203   0.1431   0.4850   0.1948   0.5617   0.2111   6.4748   1.5269   6.9641   1.5551 -0.4893317 2.179390 
1 1 1   37    3   39 o   9.0193   0.8358   0.8763   0.1495   0.7384   0.2061   1.0294   0.2172   8.2312   1.2519   9.8073   1.1075 -1.576100 1.671522 
1 1 1   37    3   40 o   3.9860   1.1273   0.1263   0.1364   0.0784   0.1827   0.1865   0.2048   3.6418   1.5160   4.3303   1.6689 -0.6884611 2.254611 
1 1 1   37    3   41 o   8.0895   0.7678   0.7138   0.1229   0.8085   0.1716   0.6141   0.1761   8.6987   0.9863   7.4803   1.1769 1.218400 1.535546 
1 1 1   37    3   42 o   10.675   0.5213   1.1926   0.1109   1.2137   0.1512   1.1680   0.1630   10.800   0.7001   10.550   0.7727 0.2501373 1.042681 
1 1 1   37    3   43 f   3.8556   0.9686   0.1623   0.1004   0.2480   0.1376   0.0648   0.1468   4.4974   1.3900   3.2138   1.3494 1.283610 1.937225 
1 1 1   37    3   44 f   3.7729   0.9479   0.1564   0.0928   0.0849   0.1245   0.2459   0.1393   3.1452   1.2728   4.4006   1.4049 -1.255441 1.895756 
1 1 1   37    3   45 o   3.1946   0.9183   0.0860   0.0935   0.1314   0.1329   0.0414   0.1317   3.4760   1.3432   2.9132   1.2526 0.5627458 1.836662 
1 1 1   37    3   46 o   2.8271   0.8379   0.0478   0.0805   0.0747   0.1139   0.0211   0.1137   2.9941   1.2152   2.6601   1.1540 0.3340645 1.675813 
1 1 1   37    3   47 o   4.4943   0.7666   0.2303   0.0710   0.1338   0.0940   0.3588   0.1085   3.4001   1.1559   5.5886   1.0072 -2.188568 1.533109 
1 1 1   37    3   48 f   2.6776   0.7807   0.0286   0.0737   0.1043   0.0995  -0.0637   0.1098   3.1455   1.1756   2.2098   1.0276 0.9356530 1.561373 
1 1 1   37    3   49 o   4.2444   0.6565   0.2014   0.0579   0.0992   0.0786   0.3225   0.0856   3.0147   1.0548   5.4740   0.7820 -2.459334 1.313087 
1 1 1   37    3   50 f   2.1907   0.6840  -0.0052   0.0585   0.0011   0.0773  -0.0137   0.0894   2.1639   0.9453   2.2174   0.9889 -0.5344248E-01 1.367979 
1 1 1   37    3   51 o   1.7768   0.5887  -0.0614   0.0528  -0.0688   0.0725  -0.0531   0.0769   1.7071   0.8051   1.8465   0.8592 -0.1394050 1.177449 
1 1 1   37    3   52 o   2.2481   0.6647   0.0186   0.0512  -0.0112   0.0725   0.0482   0.0722   2.0205   0.8965   2.4757   0.9817 -0.4552090 1.329458 
1 1 1   37    3   53 o   2.4125   0.6587   0.0475   0.0459   0.0684   0.0643   0.0259   0.0655   2.6164   0.9501   2.2086   0.9127 0.4077899 1.317433 
1 1 1   37    3   54 o   2.3204   0.6355   0.0428   0.0428   0.0615   0.0593   0.0226   0.0619   2.5050   0.9123   2.1359   0.8851 0.3690453 1.271073 
1 1 1   37    3   55 o   2.3900   0.6039   0.0564   0.0369   0.0676   0.0502   0.0431   0.0546   2.5249   0.8447   2.2551   0.8634 0.2698355 1.207899 
1 1 1   37    4    0 o   6.9702   2.4497   0.7393   0.5792   0.7393   0.5792   0.7393   0.5792   6.9702   3.4643   6.9702   3.4643 0.000000 0.000000 
1 1 1   37    4    1 o   26.510   0.8609   7.0324   0.4549   7.6925   0.6785   6.4936   0.6130   27.631   1.2279   25.390   1.2072 2.241123 1.721898 
1 1 1   37    4    2 f   10.368   1.9102   1.1563   0.4006   1.0950   0.5730   1.2150   0.5603   10.104   2.7587   10.631   2.6431 -0.5275154 3.820498 
1 1 1   37    4    3 o   18.218   1.1464   3.3682   0.4149   2.8911   0.5796   3.8700   0.5944   16.877   1.7169   19.558   1.5195 -2.680485 2.292766 
1 1 1   37    4    4 o   23.901   0.8878   5.7585   0.4241   6.0447   0.6038   5.4799   0.5958   24.491   1.2327   23.312   1.2779 1.178902 1.775538 
1 1 1   37    4    5 o   21.288   1.0722   4.5257   0.4519   5.0038   0.7017   4.1867   0.5908   22.226   1.5785   20.350   1.4515 1.875591 2.144430 
1 1 1   37    4    6 o   15.507   1.2789   2.4482   0.3961   2.3101   0.5608   2.5858   0.5596   15.062   1.8617   15.951   1.7541 -0.8895369 2.557847 
1 1 1   37    4    7 f   7.8875   1.9665   0.5800   0.3871   0.5700   0.5460   0.5901   0.5489   7.8453   2.7762   7.9298   2.7858 -0.8451319E-01 3.932966 
1 1 1   37    4    8 f   20.885   0.9800   4.4067   0.4081   4.3900   0.5553   4.4265   0.6018   20.850   1.3316   20.920   1.4383 -0.6951141E-01 1.960070 
1 1 1   37    4    9 o   18.818   1.0271   3.5837   0.3860   3.3318   0.5408   3.8452   0.5510   18.138   1.4909   19.498   1.4131 -1.359926 2.054178 
1 1 1   37    4   10 o   16.152   1.1850   2.6451   0.3814   2.9832   0.5543   2.3412   0.5255   17.139   1.6171   15.166   1.7325 1.973268 2.369942 
1 1 1   37    4   11 o   5.9891   1.7654   0.0706   0.3571  -0.1192   0.4991   0.2697   0.5111   5.3833   2.3750   6.5950   2.6126 -1.211639 3.530716 
1 1 1   37    4   12 o   24.827   0.7702   6.2121   0.3824   6.1576   0.5411   6.2665   0.5405   24.718   1.0946   24.937   1.0837 -0.2196465 1.540346 
1 1 1   37    4   13 o   26.091   0.8125   6.8658   0.4223   6.8317   0.5716   6.9069   0.6266   26.029   1.0979   26.152   1.1981 -0.1223087 1.625056 
1 1 1   37    4   14 o   13.091   1.5034   1.8185   0.3780   2.1090   0.5244   1.5043   0.5453   14.350   1.8271   11.831   2.3880 2.518747 3.006795 
1 1 1   37    4   15 o   16.181   1.1711   2.6846   0.3771   2.8565   0.5204   2.4946   0.5473   16.748   1.5536   15.613   1.7528 1.135034 2.342236 
1 1 1   37    4   16 o   8.2412   1.8295   0.7152   0.3390   0.8249   0.4663   0.5923   0.4936   8.7503   2.5246   7.7321   2.6486 1.018146 3.659087 
1 1 1   37    4   17 o   17.538   1.0076   3.1109   0.3475   3.9521   0.5131   2.3981   0.4723   19.741   1.2996   15.335   1.5401 4.406487 2.015164 
1 1 1   37    4   18 o   14.228   1.1552   2.0765   0.3276   2.0074   0.4788   2.1373   0.4491   13.990   1.7114   14.467   1.5523 -0.4775829 2.310475 
1 1 1   37    4   19 o   22.989   0.8291   5.3462   0.3782   5.3004   0.5032   5.4056   0.5733   22.894   1.0990   23.085   1.2417 -0.1907215 1.658157 
1 1 1   37    4   20 o   15.400   1.1062   2.4232   0.3399   2.3375   0.4624   2.5239   0.5014   15.113   1.5298   15.687   1.5983 -0.5745764 2.212430 
1 1 1   37    4   21 o   13.631   1.2104   1.9132   0.3296   1.8090   0.4535   2.0297   0.4797   13.238   1.7130   14.023   1.7105 -0.7850142 2.420732 
1 1 1   37    4   22 o   20.473   0.8114   4.2686   0.3313   4.4462   0.4581   4.0738   0.4796   20.935   1.0941   20.011   1.1985 0.9243069 1.622723 
1 1 1   37    4   23 o   16.607   0.9625   2.8241   0.3186   2.8141   0.4332   2.8358   0.4704   16.591   1.3054   16.623   1.4147 -0.3210449E-01 1.925021 
1 1 1   37    4   24 o   14.187   1.0777   2.1058   0.3011   2.4244   0.4161   1.7557   0.4362   15.376   1.3530   12.998   1.6780 2.377757 2.155491 
1 1 1   37    4   25 o   10.819   1.3607   1.2445   0.2873   1.1032   0.3916   1.4091   0.4228   10.050   2.0195   11.588   1.8242 -1.538030 2.721372 
1 1 1   37    4   26 o   14.264   0.8895   2.0718   0.2528   1.8748   0.3419   2.3095   0.3756   13.519   1.2647   15.009   1.2512 -1.489582 1.778987 
1 1 1   37    4   27 o   16.643   0.7400   2.8238   0.2437   2.8252   0.3226   2.8219   0.3721   16.671   0.9675   16.615   1.1199 0.5551338E-01 1.479950 
1 1 1   37    4   28 f   10.249   1.1265   1.1226   0.2229   1.1802   0.2992   1.0508   0.3342   10.664   1.4027   9.8343   1.7630 0.8296709 2.252944 
1 1 1   37    4   29 o   11.839   0.9213   1.4676   0.2143   1.5617   0.2844   1.3438   0.3262   12.327   1.1535   11.350   1.4368 0.9766741 1.842535 
1 1 1   37    4   30 o   23.867   0.4795   5.7587   0.2277   5.7620   0.3072   5.7546   0.3394   23.888   0.6429   23.846   0.7116 0.4130554E-01 0.9590130 
1 1 1   37    4   31 o   4.6655   1.3516   0.1253   0.2012   0.1376   0.2773   0.1116   0.2923   4.6777   1.8969   4.6533   1.9259 0.2439785E-01 2.703199 
1 1 1   37    4   32 o   9.0780   1.0139   0.8756   0.1788   0.7464   0.2396   1.0380   0.2686   8.2466   1.5086   9.9094   1.3550 -1.662849 2.027769 
1 1 1   37    4   33 f   9.1326   0.9723   0.8881   0.1776   0.8981   0.2504   0.8780   0.2519   9.1894   1.3625   9.0757   1.3876 0.1136398 1.944657 
1 1 1   37    4   34 o   6.3653   1.2698   0.4765   0.1718   0.5603   0.2315   0.3738   0.2564   6.9914   1.6752   5.7392   1.9089 1.252247 2.539687 
1 1 1   37    4   35 o   17.839   0.4591   3.2343   0.1636   3.0139   0.2262   3.4759   0.2368   17.199   0.6577   18.479   0.6408 -1.279984 0.9182047 
1 1 1   37    4   36 o   13.413   0.5626   1.8636   0.1494   1.5592   0.2102   2.1746   0.2124   12.269   0.8565   14.558   0.7296 -2.289451 1.125105 
1 1 1   37    4   37 o   6.4383   1.0820   0.4853   0.1392   0.3685   0.1966   0.6028   0.1972   5.5829   1.6487   7.2937   1.4018 -1.710748 2.164077 
1 1 1   37    4   38 o   15.454   0.4402   2.4441   0.1360   2.4294   0.1936   2.4584   0.1913   15.405   0.6282   15.503   0.6169 -0.9826469E-01 0.8804543 
1 1 1   37    4   39 o   3.8568   1.0563   0.1231   0.1213   0.2134   0.1710   0.0315   0.1722   4.3859   1.5535   3.3278   1.4316 1.058173 2.112583 
1 1 1   37    4   40 o   6.4343   0.9416   0.4809   0.1172   0.4961   0.1666   0.4660   0.1649   6.5479   1.3182   6.3207   1.3449 0.2271233 1.883188 
1 1 1   37    4   41 o   2.9427   0.9242  -0.0079   0.1093  -0.0065   0.1563  -0.0093   0.1530   2.9628   1.3152   2.9227   1.2988 0.4006338E-01 1.848394 
1 1 1   37    4   42 o   9.4006   0.5220   0.9332   0.0981   0.8847   0.1368   0.9845   0.1407   9.1424   0.7483   9.6588   0.7281 -0.5163202 1.044098 
1 1 1   37    4   43 o   3.2359   0.9187   0.0891   0.0929   0.0325   0.1289   0.1503   0.1341   2.8491   1.2322   3.6226   1.3628 -0.7734821 1.837305 
1 1 1   37    4   44 o   2.6516   0.8265   0.0075   0.0856   0.0152   0.1197  -0.0005   0.1225   2.6801   1.1733   2.6231   1.1644 0.5704713E-01 1.653026 
1 1 1   37    4   45 o   7.8203   0.4736   0.6498   0.0734   0.6890   0.0998   0.6036   0.1084   8.1111   0.6155   7.5296   0.7200 0.5814395 0.9472142 
1 1 1   37    4   46 o   4.7681   0.7949   0.2702   0.0749   0.2251   0.1033   0.3204   0.1088   4.3090   1.1689   5.2272   1.0777 -0.9182534 1.589866 
1 1 1   37    4   47 o   2.7621   0.7849   0.0424   0.0702  -0.0240   0.0958   0.1194   0.1032   2.2354   1.0092   3.2889   1.2024 -1.053499 1.569781 
1 1 1   37    4   48 o   2.5375   0.7712   0.0155   0.0709  -0.0164   0.0956   0.0544   0.1057   2.2731   1.0179   2.8018   1.1588 -0.5286825 1.542390 
1 1 1   37    4   49 o   2.4255   0.7368   0.0176   0.0644   0.0239   0.0890   0.0106   0.0932   2.4472   1.0402   2.4038   1.0438 0.4334688E-01 1.473602 
1 1 1   37    4   50 o   2.6847   0.7255   0.0640   0.0544   0.0442   0.0729   0.0888   0.0816   2.4458   0.9805   2.9235   1.0696 -0.4777141 1.450975 
1 1 1   37    4   51 o   2.5858   0.6894   0.0530   0.0506   0.0134   0.0680   0.1020   0.0757   2.1353   0.9084   3.0364   1.0373 -0.9010651 1.378822 
1 1 1   37    4   52 o   3.2632   0.6738   0.1191   0.0469   0.0941   0.0628   0.1509   0.0707   2.9110   0.9446   3.6154   0.9611 -0.7044148 1.347598 
1 1 1   37    4   53 o   3.9449   0.5186   0.1683   0.0400   0.1533   0.0558   0.1842   0.0574   3.7190   0.7761   4.1708   0.6882 -0.4518068 1.037288 
1 1 1   37    4   54 o   1.9066   0.5786   0.0024   0.0402   0.0216   0.0567  -0.0169   0.0569   2.0614   0.8503   1.7517   0.7848 0.3097539 1.157117 
1 1 1   37    5    0 o   12.444   1.6664   1.7199   0.5270   1.7199   0.5270   1.7199   0.5270   12.444   2.3566   12.444   2.3566 0.000000 0.000000 
1 1 1   37    5    1 o   5.5533   1.7245  -0.1053   0.3680  -0.0568   0.5432  -0.1465   0.5004   5.7856   2.5163   5.3211   2.3587 0.4644580 3.448978 
1 1 1   37    5    2 o   7.8079   1.8910   0.5739   0.3640   0.7928   0.5210   0.3651   0.5087   8.6959   2.7081   6.9199   2.6400 1.776007 3.781986 
1 1 1   37    5    3 o   32.843   0.6366   10.843   0.4181   10.742   0.5946   10.942   0.5880   32.690   0.9094   32.996   0.8910 -0.3059273 1.273141 
1 1 1   37    5    4 o   21.018   0.9004   4.4613   0.3782   4.2210   0.5285   4.7134   0.5414   20.435   1.2931   21.601   1.2532 -1.166082 1.800734 
1 1 1   37    5    5 o   16.053   1.1663   2.6253   0.3717   2.2292   0.5174   3.0479   0.5344   14.783   1.7499   17.323   1.5424 -2.540663 2.332630 
1 1 1   37    5    6 o   15.689   1.1897   2.5232   0.3701   2.1610   0.5253   2.8805   0.5217   14.542   1.8060   16.837   1.5493 -2.295084 2.379490 
1 1 1   37    5    7 o   15.744   1.1415   2.5192   0.3582   2.2456   0.4964   2.8165   0.5174   14.843   1.6720   16.644   1.5544 -1.801377 2.282954 
1 1 1   37    5    8 o   10.862   1.6026   1.2514   0.3441   0.8891   0.4779   1.6415   0.4959   9.0836   2.5351   12.641   1.9614 -3.557165 3.205252 
1 1 1   37    5    9 o   18.657   1.0202   3.5353   0.3802   3.5643   0.5259   3.5035   0.5503   18.745   1.4027   18.569   1.4817 0.1758175 2.040352 
1 1 1   37    5   10 o   12.593   1.4441   1.6235   0.3609   1.5444   0.4767   1.7297   0.5522   12.254   1.9451   12.931   2.1351 -0.6772900 2.888300 
1 1 1   37    5   11 o   24.804   0.7765   6.1888   0.3832   6.0095   0.5135   6.4143   0.5758   24.409   1.0518   25.199   1.1425 -0.7893639 1.552953 
1 1 1   37    5   12 o   17.020   1.0374   2.9313   0.3512   2.8053   0.4690   3.0923   0.5300   16.616   1.4113   17.424   1.5209 -0.8073215 2.074852 
1 1 1   37    5   13 o   14.386   1.1921   2.1447   0.3380   2.3322   0.4552   1.9142   0.5047   15.130   1.5044   13.642   1.8498 1.487259 2.384262 
1 1 1   37    5   14 o   24.811   0.7146   6.1985   0.3525   6.1029   0.4718   6.3192   0.5303   24.606   0.9587   25.016   1.0598 -0.4101849 1.429121 
1 1 1   37    5   15 o   28.463   0.6911   8.1611   0.3932   7.8349   0.5447   8.5159   0.5681   27.870   0.9772   29.056   0.9775 -1.185986 1.382211 
1 1 1   37    5   16 o   21.474   0.8525   4.6750   0.3659   4.4676   0.5141   4.8880   0.5211   20.987   1.2247   21.962   1.1863 -0.9748192 1.705061 
1 1 1   37    5   17 f   28.671   0.6729   8.2912   0.3857   8.1236   0.5364   8.4706   0.5550   28.373   0.9452   28.969   0.9579 -0.5959911 1.345738 
1 1 1   37    5   18 o   14.306   1.3353   2.2629   0.3493   2.6936   0.4577   1.6618   0.5406   16.235   1.4095   12.377   2.2685 3.857771 2.670694 
1 1 1   37    5   19 o   6.5923   1.8008   0.3315   0.3363   0.2385   0.4521   0.4468   0.5033   6.1122   2.4453   7.0723   2.6443 -0.9600463 3.601581 
1 1 1   37    5   20 o   7.7741   1.8368   0.6006   0.3383   0.4039   0.4440   0.8728   0.5225   6.6963   2.4877   8.8518   2.7030 -2.155448 3.673560 
1 1 1   37    5   21 o   14.789   1.1573   2.2539   0.3411   2.0191   0.4643   2.5293   0.5028   13.948   1.6643   15.630   1.6086 -1.681931 2.314633 
1 1 1   37    5   22 o   34.044   0.5505   11.616   0.3722   11.104   0.4932   12.293   0.5671   33.192   0.7430   34.896   0.8126 -1.704033 1.101064 
1 1 1   37    5   23 o   30.972   0.5666   9.6998   0.3484   9.7949   0.4665   9.5798   0.5238   31.163   0.7485   30.780   0.8509 0.3825054 1.133252 
1 1 1   37    5   24 o   18.448   0.7429   3.4691   0.2734   3.7833   0.3888   3.1620   0.3844   19.288   1.0080   17.607   1.0915 1.680265 1.485734 
1 1 1   37    5   25 o   19.744   0.6700   3.9668   0.2640   4.0480   0.3636   3.8763   0.3838   19.970   0.9104   19.518   0.9833 0.4523964 1.340009 
1 1 1   37    5   26 o   9.8090   1.2538   1.0581   0.2357   1.3345   0.3305   0.7716   0.3364   11.319   1.4597   8.2987   2.0389 3.020581 2.507537 
1 1 1   37    5   27 o   4.8026   1.3766   0.0855   0.2178   0.2892   0.3089  -0.1160   0.3072   5.5950   2.0755   4.0102   1.8089 1.584821 2.753204 
1 1 1   37    5   28 o   13.297   0.7881   1.8271   0.2080   1.5699   0.2930   2.0886   0.2954   12.323   1.1887   14.271   1.0350 -1.947453 1.576178 
1 1 1   37    5   29 o   6.6312   1.3903   0.5002   0.1983   0.4470   0.2873   0.5485   0.2741   6.3197   2.0175   6.9427   1.9134 -0.6230626 2.780592 
1 1 1   37    5   30 o   13.491   0.7152   1.8780   0.1929   1.8521   0.2754   1.9030   0.2703   13.392   1.0280   13.589   0.9946 -0.1967611 1.430384 
1 1 1   37    5   31 o   5.0468   1.3384   0.2378   0.1871   0.1376   0.2780   0.3207   0.2529   4.6306   1.8919   5.4631   1.8936 -0.8325238 2.676764 
1 1 1   37    5   32 f   9.1782   0.9721   0.8946   0.1777   0.8107   0.2387   0.9989   0.2661   8.7012   1.3714   9.6551   1.3781 -0.9538803 1.944240 
1 1 1   37    5   33 o   7.8722   1.0381   0.6857   0.1599   0.6194   0.2240   0.7546   0.2283   7.3820   1.5646   8.3624   1.3648 -0.9803214 2.076260 
1 1 1   37    5   34 o   12.397   0.6224   1.5947   0.1542   1.6452   0.2158   1.5421   0.2203   12.609   0.8556   12.184   0.9042 0.4254398 1.244835 
1 1 1   37    5   35 o   13.154   0.5480   1.7842   0.1441   1.8172   0.2068   1.7531   0.2010   13.270   0.7793   13.038   0.7707 0.2315636 1.096044 
1 1 1   37    5   36 o   14.199   0.4949   2.0788   0.1400   2.0009   0.2050   2.1468   0.1916   13.928   0.7360   14.469   0.6619 -0.5408421 0.9898444 
1 1 1   37    5   37 o   9.8208   0.6512   1.0204   0.1271   0.9059   0.1809   1.1322   0.1788   9.2417   0.9787   10.400   0.8594 -1.158278 1.302456 
1 1 1   37    5   38 o   4.1342   1.0772   0.1812   0.1176   0.1686   0.1666   0.1937   0.1659   4.0508   1.5200   4.2175   1.5266 -0.1666193 2.154306 
1 1 1   37    5   39 o   9.5484   0.5756   0.9648   0.1094   1.0360   0.1518   0.8879   0.1578   9.9461   0.7629   9.1507   0.8620 0.7953730 1.151115 
1 1 1   37    5   40 o   3.3471   0.9450   0.0762   0.1010   0.1746   0.1455  -0.0155   0.1404   3.9243   1.4288   2.7699   1.2371 1.154373 1.889950 
1 1 1   37    5   41 o   6.1829   0.7692   0.4363   0.0928   0.4874   0.1342   0.3895   0.1284   6.6094   1.0154   5.7564   1.1558 0.8529649 1.538484 
1 1 1   37    5   42 o   6.8914   0.6444   0.5207   0.0884   0.4557   0.1203   0.5968   0.1302   6.4075   0.9390   7.3752   0.8827 -0.9677324 1.288784 
1 1 1   37    5   43 o   7.5109   0.5111   0.6052   0.0761   0.6622   0.1050   0.5419   0.1105   7.9237   0.6623   7.0981   0.7787 0.8256459 1.022244 
1 1 1   37    5   44 o   7.1019   0.4761   0.5233   0.0670   0.4507   0.0883   0.6219   0.1029   6.5303   0.6758   7.6736   0.6707 -1.143229 0.9521394 
1 1 1   37    5   45 o   5.8554   0.5718   0.3680   0.0639   0.2754   0.0853   0.4861   0.0963   4.9496   0.8945   6.7613   0.7124 -1.811762 1.143560 
1 1 1   37    5   46 o   2.9507   0.7958   0.0833   0.0658   0.1099   0.0951   0.0589   0.0912   3.1776   1.1552   2.7237   1.0948 0.4539139 1.591514 
1 1 1   37    5   47 o   5.3460   0.5434   0.3044   0.0578   0.2690   0.0782   0.3471   0.0860   4.9991   0.7819   5.6929   0.7549 -0.6937923 1.086862 
1 1 1   37    5   48 o   4.1399   0.7292   0.1984   0.0610   0.1485   0.0830   0.2570   0.0900   3.5551   1.0760   4.7247   0.9844 -1.169548 1.458365 
1 1 1   37    5   49 f   2.6583   0.7704   0.0480   0.0654   0.0343   0.0900   0.0633   0.0951   2.5296   1.0592   2.7870   1.1189 -0.2573838 1.540746 
1 1 1   37    5   50 o   3.2829   0.7584   0.1213   0.0584   0.0882   0.0809   0.1572   0.0843   2.9144   1.0650   3.6514   1.0799 -0.7370360 1.516750 
1 1 1   37    5   51 o   2.8158   0.6881   0.0836   0.0479   0.1075   0.0679   0.0598   0.0677   3.0830   0.9805   2.5486   0.9658 0.5343118 1.376279 
1 1 1   37    5   52 o   2.6267   0.6533   0.0656   0.0448   0.0277   0.0622   0.1065   0.0645   2.1852   0.8941   3.0681   0.9528 -0.8829420 1.306594 
1 1 1   37    5   53 o   2.2706   0.6287   0.0404   0.0416   0.0456   0.0591   0.0353   0.0585   2.3257   0.8962   2.2154   0.8820 0.1103079 1.257464 
1 1 1   37    6    0 o   7.8897   2.3421   0.9066   0.5223   0.9066   0.5223   0.9066   0.5223   7.8897   3.3122   7.8897   3.3122 0.000000 0.000000 
1 1 1   37    6    1 o   20.534   0.9569   4.2691   0.3924   4.4233   0.5729   4.1328   0.5387   20.878   1.3721   20.189   1.3340 0.6891212 1.913704 
1 1 1   37    6    2 o   28.116   0.7255   7.9693   0.4079   7.8283   0.5729   8.1143   0.5809   27.863   1.0280   28.369   1.0239 -0.5053978 1.450955 
1 1 1   37    6    3 o   23.579   0.8262   5.6218   0.3894   5.7942   0.5497   5.4481   0.5518   23.946   1.1478   23.212   1.1886 0.7347450 1.652373 
1 1 1   37    6    4 o   33.292   0.6505   11.156   0.4331   11.022   0.6051   11.297   0.6201   33.089   0.9143   33.496   0.9256 -0.4067688 1.301061 
1 1 1   37    6    5 o   14.361   1.3527   2.1364   0.3837   2.2183   0.5108   2.0303   0.5813   14.715   1.7356   14.006   2.0752 0.7089977 2.705314 
1 1 1   37    6    6 o   6.6265   1.8496   0.2458   0.3778  -0.0523   0.5528   0.5072   0.5176   5.8102   2.5328   7.4427   2.6960 -1.632496 3.699137 
1 1 1   37    6    7 o   14.802   1.2040   2.2381   0.3559   2.1230   0.4879   2.3691   0.5204   14.398   1.6943   15.206   1.7111 -0.8078995 2.407965 
1 1 1   37    6    8 o   27.060   0.7298   7.3940   0.3947   7.0864   0.5593   7.6992   0.5570   26.494   1.0556   27.627   1.0081 -1.133299 1.459593 
1 1 1   37    6    9 o   5.5435   1.6864  -0.0609   0.3473  -0.2880   0.4777   0.1938   0.5058   4.8227   2.2025   6.2644   2.5544 -1.441671 3.372821 
1 1 1   37    6   10 o   8.6898   1.8199   0.8218   0.3526   1.0657   0.4749   0.5223   0.5263   9.8751   2.4202   7.5045   2.7185 2.370565 3.639770 
1 1 1   37    6   11 o   8.9144   1.7344   0.8544   0.3413   1.2658   0.4804   0.4349   0.4851   10.799   2.2935   7.0296   2.6024 3.769592 3.468813 
1 1 1   37    6   12 o   18.136   0.9658   3.3416   0.3497   3.6388   0.5067   3.0714   0.4831   18.910   1.3398   17.361   1.3914 1.548502 1.931598 
1 1 1   37    6   13 o   16.567   1.0021   2.8034   0.3318   2.6943   0.4706   2.9111   0.4678   16.239   1.4491   16.896   1.3844 -0.6566086 2.004128 
1 1 1   37    6   14 f   30.824   0.6044   9.5752   0.3725   9.3052   0.5227   9.8538   0.5310   30.381   0.8602   31.267   0.8491 -0.8860130 1.208722 
1 1 1   37    6   15 o   14.544   1.1903   2.1896   0.3443   2.4752   0.4907   1.9128   0.4831   15.507   1.5823   13.581   1.7788 1.925931 2.380674 
1 1 1   37    6   16 o   11.630   1.5188   1.4535   0.3454   1.5339   0.4849   1.3707   0.4922   12.085   2.0060   11.176   2.2809 0.9092560 3.037572 
1 1 1   37    6   17 o   5.9536   1.7534   0.1069   0.3534  -0.0988   0.4918   0.3265   0.5081   5.2855   2.3413   6.6218   2.6106 -1.336313 3.506707 
1 1 1   37    6   18 o   9.1273   1.8373   0.9517   0.3591   1.1365   0.4803   0.7173   0.5408   10.078   2.4115   8.1768   2.7725 1.901037 3.674531 
1 1 1   37    6   19 o   21.306   0.8152   4.6106   0.3468   4.3102   0.4747   4.9543   0.5077   20.564   1.1543   22.048   1.1514 -1.483929 1.630358 
1 1 1   37    6   20 o   12.264   1.3259   1.5726   0.3240   1.4286   0.4365   1.7493   0.4835   11.644   1.8741   12.884   1.8762 -1.240035 2.651899 
1 1 1   37    6   21 o   26.742   0.6321   7.2537   0.3369   7.3634   0.4604   7.1272   0.4944   26.975   0.8534   26.508   0.9326 0.4666805 1.264154 
1 1 1   37    6   22 o   6.2173   1.6217   0.3608   0.2677   0.4144   0.3769   0.3062   0.3804   6.4528   2.3041   5.9818   2.2827 0.4709821 3.243422 
1 1 1   37    6   23 o   6.3775   1.5598   0.4135   0.2471   0.5359   0.3454   0.2851   0.3537   6.9835   2.2104   5.7716   2.2015 1.211894 3.119675 
1 1 1   37    6   24 o   10.947   1.0161   1.2482   0.2210   1.0724   0.3073   1.4366   0.3181   10.123   1.5178   11.771   1.3514 -1.647660 2.032228 
1 1 1   37    6   25 o   14.831   0.7338   2.2524   0.2175   2.1501   0.3067   2.3559   0.3085   14.485   1.0587   15.177   1.0163 -0.6916866 1.467552 
1 1 1   37    6   26 o   20.017   0.5468   4.0646   0.2188   3.8861   0.3063   4.2506   0.3126   19.564   0.7828   20.469   0.7636 -0.9043617 1.093623 
1 1 1   37    6   27 o   4.6626   1.3340   0.1342   0.1947   0.2031   0.2770   0.0670   0.2737   4.9693   1.9353   4.3559   1.8363 0.6134262 2.667903 
1 1 1   37    6   28 o   12.103   0.7716   1.5196   0.1866   1.4344   0.2624   1.6067   0.2654   11.750   1.1164   12.456   1.0653 -0.7063780 1.543124 
1 1 1   37    6   29 o   5.9809   1.3108   0.3934   0.1796   0.5553   0.2608   0.2474   0.2477   6.9315   1.8473   5.0303   1.8600 1.901214 2.621508 
1 1 1   37    6   30 o   6.2573   1.3567   0.4466   0.1835   0.5237   0.2880   0.3940   0.2380   6.6512   2.0020   5.8634   1.8315 0.7878289 2.713358 
1 1 1   37    6   31 o   13.790   0.6030   1.9620   0.1655   2.2155   0.2367   1.7198   0.2314   14.684   0.8060   12.897   0.8971 1.787686 1.205991 
1 1 1   37    6   32 o   3.3620   1.0673  -0.0760   0.1538  -0.1886   0.2195   0.0325   0.2154   3.0030   1.4117   3.7210   1.6010 -0.7179742 2.134529 
1 1 1   37    6   33 o   10.018   0.7831   1.0854   0.1536   1.2086   0.2063   0.9324   0.2299   10.740   0.9606   9.2952   1.2369 1.444925 1.566117 
1 1 1   37    6   34 o   3.8866   1.1150   0.1099   0.1353   0.1243   0.1938   0.0962   0.1889   3.9746   1.5964   3.7986   1.5571 0.1759408 2.230028 
1 1 1   37    6   35 f   8.6483   0.7451   0.7953   0.1266   1.0036   0.1862   0.6163   0.1727   9.7463   0.9555   7.5503   1.1435 2.196000 1.490119 
1 1 1   37    6   36 o   6.9867   0.8961   0.5484   0.1219   0.5350   0.1797   0.5598   0.1660   6.8098   1.3673   7.1635   1.1586 -0.3536468 1.792163 
1 1 1   37    6   37 o   12.219   0.4571   1.5423   0.1116   1.4679   0.1585   1.6154   0.1571   11.915   0.6651   12.522   0.6272 -0.6070061 0.9141774 
1 1 1   37    6   38 o   6.2087   0.8451   0.4438   0.1010   0.4800   0.1458   0.4105   0.1402   6.4740   1.1688   5.9434   1.2211 0.5305839 1.690286 
1 1 1   37    6   39 o   8.3969   0.5831   0.7553   0.0979   0.7638   0.1390   0.7468   0.1380   8.4453   0.8231   8.3485   0.8263 0.9684086E-01 1.166295 
1 1 1   37    6   40 o   4.1046   0.9449   0.2097   0.0904   0.1671   0.1291   0.2508   0.1268   3.7440   1.3474   4.4653   1.3251 -0.7213295 1.889767 
1 1 1   37    6   41 o   3.5493   0.8849   0.1364   0.0838   0.2226   0.1194   0.0527   0.1177   4.2208   1.2931   2.8778   1.2083 1.343053 1.769760 
1 1 1   37    6   42 f   9.2586   0.4052   0.8828   0.0736   0.8448   0.0945   0.9415   0.1174   9.0384   0.5227   9.4789   0.6194 -0.4404602 0.8104295 
1 1 1   37    6   43 o   2.7058   0.7890   0.0426   0.0700   0.0053   0.0949   0.0869   0.1035   2.3902   1.0457   3.0214   1.1816 -0.6312816 1.577914 
1 1 1   37    6   44 o   2.7261   0.7792   0.0563   0.0655   0.0432   0.0888   0.0720   0.0971   2.5841   1.0647   2.8681   1.1381 -0.2840118 1.558444 
1 1 1   37    6   45 f   2.0523   0.6701  -0.0523   0.0647  -0.0287   0.0927  -0.0748   0.0904   2.1744   0.9866   1.9301   0.9070 0.2443264 1.340116 
1 1 1   37    6   46 f   2.3997   0.7173   0.0246   0.0593   0.0328   0.0810   0.0150   0.0871   2.4319   1.0104   2.3676   1.0184 0.6434822E-01 1.434605 
1 1 1   37    6   47 o   2.4046   0.6961   0.0337   0.0545   0.0594   0.0742   0.0038   0.0802   2.5939   1.0035   2.2153   0.9651 0.3785777 1.392279 
1 1 1   37    6   48 o   3.4605   0.7485   0.1335   0.0553   0.1111   0.0696   0.1715   0.0908   3.1282   0.9927   3.7927   1.1205 -0.6644759 1.496964 
1 1 1   37    6   49 o   2.5449   0.6927   0.0546   0.0499   0.0362   0.0669   0.0775   0.0747   2.3144   0.9347   2.7754   1.0226 -0.4609625 1.385409 
1 1 1   37    6   50 o   2.1568   0.6488   0.0129   0.0492   0.0270   0.0690  -0.0017   0.0703   2.2582   0.9352   2.0554   0.8996 0.2027407 1.297651 
1 1 1   37    6   51 o   3.5146   0.6001   0.1385   0.0416   0.1483   0.0625   0.1308   0.0556   3.6167   0.8732   3.4124   0.8234 0.2042391 1.200179 
1 1 1   37    6   52 o   1.9830   0.5793   0.0185   0.0374   0.0139   0.0516   0.0235   0.0542   1.9190   0.8025   2.0470   0.8356 -0.1280376 1.158542 
1 1 1   37    7    0 f   4.7469   1.9892   0.2827   0.4532   0.2827   0.4532   0.2827   0.4532   4.7469   2.8132   4.7469   2.8132 0.000000 0.000000 
1 1 1   37    7    1 o   9.4747   1.7154   0.9867   0.3282   0.8596   0.4719   1.1058   0.4567   8.8744   2.5331   10.075   2.3139 -1.200643 3.430835 
1 1 1   37    7    2 o   14.295   1.1622   2.0959   0.3317   1.9311   0.4637   2.2686   0.4746   13.709   1.6912   14.881   1.5946 -1.171669 2.324418 
1 1 1   37    7    3 o   9.0682   1.7384   0.9001   0.3233   0.8639   0.4559   0.9366   0.4584   8.8912   2.4746   9.2452   2.4422 -0.3540277 3.476803 
1 1 1   37    7    4 o   21.499   0.8221   4.6848   0.3528   4.3170   0.4949   5.0651   0.5031   20.632   1.1993   22.367   1.1247 -1.735167 1.644165 
1 1 1   37    7    5 o   13.017   1.3397   1.7478   0.3463   1.6932   0.4604   1.8190   0.5256   12.806   1.7977   13.228   1.9869 -0.4212847 2.679433 
1 1 1   37    7    6 o   20.640   0.8387   4.3218   0.3462   4.3452   0.4865   4.2977   0.4927   20.699   1.1751   20.580   1.1971 0.1189003 1.677499 
1 1 1   37    7    7 o   6.3370   1.8085   0.1910   0.3525   0.4212   0.5559   0.0362   0.4559   7.1794   2.7536   5.4945   2.3453 1.684957 3.616961 
1 1 1   37    7    8 o   35.760   0.5642   12.876   0.4035   12.903   0.5763   12.850   0.5651   35.794   0.8050   35.725   0.7909 0.6817245E-01 1.128478 
1 1 1   37    7    9 o   9.7626   1.6437   1.0516   0.3172   1.1556   0.4446   0.9437   0.4527   10.284   2.2246   9.2415   2.4204 1.042279 3.287427 
1 1 1   37    7   10 o   7.8293   1.8020   0.6349   0.3259   0.4914   0.4393   0.8106   0.4861   7.0706   2.4913   8.5880   2.6043 -1.517476 3.604046 
1 1 1   37    7   11 o   16.683   0.9749   2.8456   0.3246   2.6067   0.4515   3.1014   0.4671   15.949   1.4155   17.418   1.3408 -1.469318 1.949718 
1 1 1   37    7   12 o   4.9174   1.5367  -0.1117   0.3032   0.0500   0.4193  -0.2890   0.4391   5.3022   2.2558   4.5326   2.0873 0.7696929 3.073380 
1 1 1   37    7   13 o   11.650   1.4553   1.4458   0.3295   1.3899   0.4382   1.5186   0.4999   11.514   1.9031   11.787   2.2022 -0.2738543 2.910545 
1 1 1   37    7   14 o   8.5156   1.7447   0.7972   0.3130   0.7040   0.4176   0.9166   0.4729   7.9979   2.4116   9.0332   2.5220 -1.035353 3.489449 
1 1 1   37    7   15 o   7.5662   1.7602   0.6000   0.3083   0.4901   0.4117   0.7404   0.4652   6.9480   2.4153   8.1844   2.5612 -1.236388 3.520452 
1 1 1   37    7   16 o   18.373   0.8534   3.4400   0.3099   3.3895   0.4069   3.5098   0.4782   18.242   1.1152   18.505   1.2921 -0.2632217 1.706787 
1 1 1   37    7   17 o   14.032   1.0183   2.0439   0.2836   2.1416   0.3845   1.9275   0.4200   14.433   1.3321   13.630   1.5405 0.8031445 2.036585 
1 1 1   37    7   18 o   15.805   0.8425   2.5671   0.2653   2.7543   0.3693   2.3676   0.3812   16.422   1.1244   15.187   1.2551 1.235221 1.685095 
1 1 1   37    7   19 o   16.719   0.7918   2.8558   0.2645   2.9059   0.3839   2.8106   0.3650   16.852   1.1390   16.586   1.1003 0.2659245 1.583667 
1 1 1   37    7   20 o   18.736   0.6894   3.5676   0.2579   3.6796   0.3777   3.4697   0.3531   19.005   0.9936   18.468   0.9560 0.5373363 1.378829 
1 1 1   37    7   21 o   10.878   1.0781   1.2390   0.2338   1.2299   0.3432   1.2469   0.3195   10.820   1.5859   10.935   1.4608 -0.1143456 2.156110 
1 1 1   37    7   22 o   9.8416   1.1961   1.0382   0.2303   1.1243   0.3348   0.9609   0.3172   10.315   1.6231   9.3687   1.7575 0.9458284 2.392296 
1 1 1   37    7   23 o   4.4337   1.3593   0.0071   0.2229   0.0276   0.3151  -0.0134   0.3154   4.5013   1.9364   4.3661   1.9081 0.1351352 2.718581 
1 1 1   37    7   24 o   11.512   0.9611   1.3980   0.2200   1.2791   0.3180   1.5073   0.3048   11.005   1.4449   12.020   1.2677 -1.015133 1.922192 
1 1 1   37    7   25 o   16.433   0.6627   2.7721   0.2177   2.7314   0.3111   2.8111   0.3048   16.307   0.9539   16.558   0.9204 -0.2510872 1.325489 
1 1 1   37    7   26 o   16.414   0.5931   2.7555   0.1947   2.7655   0.2761   2.7457   0.2746   16.443   0.8397   16.385   0.8379 0.5811501E-01 1.186253 
1 1 1   37    7   27 o   4.1435   1.1932   0.0167   0.1749  -0.2316   0.2472   0.2655   0.2475   3.1652   1.4910   5.1218   1.8632 -1.956589 2.386348 
1 1 1   37    7   28 o   5.0826   1.2757   0.2687   0.1655   0.1941   0.2359   0.3409   0.2321   4.6556   1.7916   5.5095   1.8164 -0.8539939 2.551307 
1 1 1   37    7   29 o   4.9863   1.2843   0.2561   0.1659   0.3009   0.2475   0.2195   0.2236   5.2530   1.8682   4.7196   1.7629 0.5334101 2.568662 
1 1 1   37    7   30 o   8.2096   0.9473   0.7301   0.1554   0.7565   0.2261   0.7066   0.2139   8.3420   1.3553   8.0771   1.3239 0.2648458 1.894578 
1 1 1   37    7   31 o   6.6217   1.1012   0.5101   0.1435   0.4918   0.2046   0.5278   0.2014   6.4849   1.5880   6.7585   1.5259 -0.2735958 2.202303 
1 1 1   37    7   32 o   8.8610   0.8062   0.8343   0.1421   0.7442   0.1903   0.9481   0.2138   8.3235   1.1430   9.3985   1.1373 -1.074947 1.612434 
1 1 1   37    7   33 o   4.3403   1.0990   0.1844   0.1325   0.3183   0.1813   0.0309   0.1941   5.1801   1.5944   3.5005   1.5130 1.679642 2.198073 
1 1 1   37    7   34 o   5.9008   1.0238   0.4100   0.1200   0.4271   0.1721   0.3939   0.1675   6.0240   1.4452   5.7776   1.4505 0.2464652 2.047550 
1 1 1   37    7   35 o   3.6716   1.0336   0.1156   0.1138   0.1236   0.1621   0.1079   0.1597   3.7249   1.4725   3.6184   1.4510 0.1065445 2.067289 
1 1 1   37    7   36 o   5.9266   0.9196   0.4194   0.1063   0.3478   0.1553   0.4826   0.1458   5.3446   1.4257   6.5086   1.1619 -1.163937 1.839147 
1 1 1   37    7   37 o   3.6473   0.9770   0.1414   0.0981   0.1250   0.1411   0.1567   0.1366   3.5421   1.3811   3.7525   1.3823 -0.2103603 1.954014 
1 1 1   37    7   38 o   2.7227   0.8462  -0.0036   0.0913   0.0635   0.1306  -0.0676   0.1276   3.0522   1.2769   2.3932   1.1109 0.6589701 1.692497 
1 1 1   37    7   39 o   3.0855   0.8908   0.0660   0.0902   0.1399   0.1309  -0.0010   0.1246   3.5322   1.3415   2.6388   1.1725 0.8933349 1.781658 
1 1 1   37    7   40 o   3.4758   0.8900   0.1384   0.0798   0.1427   0.1116   0.1339   0.1140   3.5099   1.2540   3.4417   1.2634 0.6816745E-01 1.780071 
1 1 1   37    7   41 f   5.3613   0.6923   0.3284   0.0719   0.3591   0.0985   0.2933   0.1054   5.7347   0.8584   4.9880   1.0865 0.7467394 1.384654 
1 1 1   37    7   42 o   3.0748   0.8166   0.0943   0.0719   0.1400   0.0934   0.0278   0.1127   3.4608   1.1524   2.6888   1.1574 0.7720048 1.633286 
1 1 1   37    7   43 o   2.1273   0.6802  -0.0370   0.0640   0.0137   0.0873  -0.0959   0.0940   2.3610   1.0175   1.8936   0.9029 0.4674491 1.360374 
1 1 1   37    7   44 o   2.6665   0.7571   0.0549   0.0616   0.0436   0.0841   0.0679   0.0904   2.5438   1.0400   2.7893   1.1007 -0.2454464 1.514298 
1 1 1   37    7   45 o   4.2349   0.6782   0.2046   0.0562   0.1740   0.0765   0.2405   0.0828   3.8715   0.9850   4.5984   0.9325 -0.7269435 1.356452 
1 1 1   37    7   46 o   2.3311   0.6923   0.0221   0.0546   0.0055   0.0731   0.0430   0.0821   2.1412   0.9271   2.5211   1.0285 -0.3799129 1.384662 
1 1 1   37    7   47 o   2.6122   0.6828   0.0613   0.0513   0.1037   0.0664  -0.0017   0.0808   3.0355   0.9699   2.1889   0.9612 0.8465352 1.365553 
1 1 1   37    7   48 o   2.0394   0.6242   0.0032   0.0467  -0.0036   0.0634   0.0113   0.0691   1.9460   0.8528   2.1329   0.9117 -0.1869268 1.248374 
1 1 1   37    7   49 o   2.8485   0.6494   0.0897   0.0433   0.1131   0.0584   0.0610   0.0646   3.1587   0.8882   2.5383   0.9478 0.6204119 1.298889 
1 1 1   37    7   50 o   1.9815   0.5909  -0.0006   0.0425  -0.0432   0.0591   0.0449   0.0611   1.6240   0.7548   2.3391   0.9095 -0.7150378 1.181876 
1 1 1   37    7   51 o   2.1448   0.6256   0.0191   0.0443   0.0477   0.0644  -0.0064   0.0610   2.3981   0.9336   1.8915   0.8329 0.5066036 1.251127 
1 1 1   37    8    0 o   4.3950   1.8897   0.2158   0.4296   0.2158   0.4296   0.2158   0.4296   4.3950   2.6725   4.3950   2.6725 0.000000 0.000000 
1 1 1   37    8    1 o   7.0655   1.6918   0.4919   0.2935   0.2974   0.4088   0.6988   0.4217   6.1336   2.3589   7.9974   2.4257 -1.863794 3.383508 
1 1 1   37    8    2 o   13.793   1.1528   1.9927   0.3128   1.6254   0.4492   2.3386   0.4358   12.493   1.7976   15.092   1.4439 -2.599216 2.305660 
1 1 1   37    8    3 o   9.9109   1.6126   1.0842   0.3136   1.1791   0.4505   0.9949   0.4368   10.350   2.2397   9.4719   2.3208 0.8779917 3.225246 
1 1 1   37    8    4 o   20.484   0.7942   4.2584   0.3247   4.3629   0.4772   4.1683   0.4430   20.709   1.1521   20.259   1.0935 0.4498081 1.588372 
1 1 1   37    8    5 o   6.8910   1.8087   0.4208   0.3328   0.3200   0.4472   0.5460   0.4982   6.3656   2.4632   7.4165   2.6492 -1.050905 3.617355 
1 1 1   37    8    6 o   15.503   1.0329   2.4741   0.3169   2.0364   0.4395   2.9480   0.4574   14.041   1.5652   16.964   1.3481 -2.922575 2.065715 
1 1 1   37    8    7 o   11.360   1.3801   1.3762   0.3066   1.4435   0.4329   1.3084   0.4343   11.746   1.8428   10.975   2.0549 0.7709284 2.760120 
1 1 1   37    8    8 o   15.900   0.9895   2.5997   0.3139   2.6439   0.4313   2.5501   0.4576   16.060   1.3429   15.739   1.4535 0.3205242 1.978934 
1 1 1   37    8    9 o   6.3907   1.6909   0.3575   0.2907   0.3081   0.3931   0.4172   0.4319   6.0942   2.3219   6.6872   2.4587 -0.5930634 3.381772 
1 1 1   37    8   10 o   6.3176   1.7294   0.3174   0.3147   0.4249   0.4050   0.1534   0.5001   6.6347   2.3865   6.0006   2.5035 0.6340251 3.458748 
1 1 1   37    8   11 o   14.141   1.1593   2.0025   0.3195   1.7546   0.4007   2.4352   0.5294   13.017   1.5391   15.265   1.7340 -2.247982 2.318504 
1 1 1   37    8   12 o   19.443   0.7922   3.8467   0.3075   3.7406   0.4202   3.9690   0.4512   19.163   1.0964   19.723   1.1438 -0.5603333 1.584464 
1 1 1   37    8   13 o   13.500   1.0163   1.8804   0.2737   1.8406   0.3724   1.9271   0.4036   13.358   1.3941   13.642   1.4792 -0.2839489 2.032634 
1 1 1   37    8   14 o   13.469   0.9615   1.8866   0.2567   2.0670   0.3532   1.6845   0.3737   14.191   1.2444   12.747   1.4660 1.443733 1.922916 
1 1 1   37    8   15 o   7.8125   1.5024   0.6798   0.2404   0.6460   0.3274   0.7194   0.3541   7.6147   2.0882   8.0103   2.1606 -0.3955441 3.004787 
1 1 1   37    8   16 o   12.866   0.9378   1.7013   0.2404   1.5106   0.3286   1.9210   0.3526   12.083   1.3597   13.648   1.2919 -1.565454 1.875576 
1 1 1   37    8   17 o   6.2464   1.4781   0.4089   0.2196   0.4895   0.3081   0.3256   0.3131   6.6833   2.0830   5.8094   2.0976 0.8739591 2.956102 
1 1 1   37    8   18 o   8.2533   1.3184   0.7549   0.2135   0.6230   0.2979   0.8941   0.3062   7.4633   1.9677   9.0434   1.7554 -1.580071 2.636886 
1 1 1   37    8   19 o   24.951   0.4739   6.2879   0.2365   6.3302   0.3332   6.2451   0.3356   25.037   0.6654   24.865   0.6748 0.1721611 0.9477400 
1 1 1   37    8   20 o   6.9411   1.3886   0.5408   0.2042   0.6586   0.2912   0.4269   0.2864   7.6410   1.9092   6.2411   2.0168 1.399872 2.777110 
1 1 1   37    8   21 o   15.073   0.6803   2.3291   0.2049   2.2095   0.2887   2.4506   0.2909   14.674   0.9837   15.471   0.9401 -0.7969866 1.360662 
1 1 1   37    8   22 o   15.680   0.6789   2.5228   0.2127   2.5843   0.3097   2.4680   0.2925   15.854   0.9768   15.507   0.9431 0.3465376 1.357759 
1 1 1   37    8   23 o   6.7536   1.3435   0.5278   0.1946   0.3807   0.2812   0.6629   0.2696   5.8813   1.9993   7.6259   1.7953 -1.744619 2.687074 
1 1 1   37    8   24 o   6.1265   1.3549   0.4283   0.1911   0.2853   0.2799   0.5532   0.2616   5.3370   1.9767   6.9160   1.8535 -1.578946 2.709707 
1 1 1   37    8   25 o   12.993   0.7338   1.7545   0.1906   1.6858   0.2659   1.8271   0.2734   12.729   1.0444   13.258   1.0312 -0.5292387 1.467638 
1 1 1   37    8   26 f   4.9198   1.3025   0.2349   0.1757   0.1599   0.2520   0.3057   0.2450   4.5460   1.8227   5.2936   1.8611 -0.7475972 2.605026 
1 1 1   37    8   27 o   12.043   0.7184   1.5175   0.1728   1.6190   0.2461   1.4188   0.2427   12.455   0.9878   11.631   1.0433 0.8236189 1.436773 
1 1 1   37    8   28 o   4.8205   1.1957   0.2178   0.1518   0.4066   0.2284   0.0685   0.2031   5.8520   1.7873   3.7891   1.5890 2.062879 2.391476 
1 1 1   37    8   29 o   4.3293   1.1555   0.1713   0.1412   0.0797   0.1987   0.2647   0.2006   3.7943   1.5802   4.8643   1.6864 -1.069924 2.311088 
1 1 1   37    8   30 o   6.6885   1.0293   0.5194   0.1370   0.3949   0.1980   0.6335   0.1896   5.7496   1.6409   7.6273   1.2430 -1.877763 2.058587 
1 1 1   37    8   31 o   5.9303   1.0727   0.4143   0.1293   0.5073   0.1867   0.3286   0.1792   6.6017   1.4531   5.2589   1.5785 1.342719 2.145498 
1 1 1   37    8   32 o   4.6639   1.0934   0.2522   0.1194   0.2211   0.1668   0.2848   0.1709   4.4263   1.5375   4.9015   1.5551 -0.4752665 2.186792 
1 1 1   37    8   33 o   2.6168   0.8597  -0.1708   0.1148   0.0203   0.1657  -0.3472   0.1591   3.1971   1.3901   2.0365   1.0118 1.160662 1.719331 
1 1 1   37    8   34 o   5.1498   0.9357   0.3089   0.1048   0.4860   0.1534   0.1540   0.1435   6.4933   1.2259   3.8062   1.4140 2.687098 1.871418 
1 1 1   37    8   35 o   3.0613   0.9191   0.0378   0.0998   0.0962   0.1444  -0.0157   0.1382   3.3800   1.3695   2.7425   1.2261 0.6374464 1.838161 
1 1 1   37    8   36 o   7.3436   0.6361   0.5899   0.0931   0.5697   0.1355   0.6081   0.1282   7.1945   0.9414   7.4927   0.8558 -0.2981553 1.272244 
1 1 1   37    8   37 o   9.6207   0.4515   0.9716   0.0868   0.9931   0.1264   0.9525   0.1193   9.7121   0.6508   9.5293   0.6260 0.1828194 0.9030322 
1 1 1   37    8   38 o   3.9211   0.9030   0.1885   0.0814   0.1703   0.1134   0.2078   0.1169   3.7526   1.2694   4.0897   1.2847 -0.3370831 1.806044 
1 1 1   37    8   39 o   2.8009   0.8288   0.0414   0.0791   0.0905   0.1153  -0.0023   0.1088   3.1144   1.2387   2.4874   1.1016 0.6270604 1.657678 
1 1 1   37    8   40 o   5.4811   0.6638   0.3398   0.0703   0.3735   0.0966   0.3018   0.1025   5.8687   0.8227   5.0934   1.0421 0.7753291 1.327696 
1 1 1   37    8   41 o   3.4734   0.8170   0.1408   0.0663   0.1331   0.0906   0.1496   0.0973   3.3887   1.1347   3.5581   1.1758 -0.1693504 1.634048 
1 1 1   37    8   42 o   2.8874   0.8037   0.0751   0.0675   0.0756   0.0877   0.0743   0.1056   2.8346   1.0923   2.9403   1.1794 -0.1057739 1.607481 
1 1 1   37    8   43 o   2.2237   0.6958  -0.0073   0.0611  -0.0159   0.0840   0.0024   0.0890   2.1391   0.9560   2.3083   1.0111 -0.1691823 1.391538 
1 1 1   37    8   44 o   2.9761   0.7433   0.0959   0.0557   0.1119   0.0737   0.0746   0.0852   3.1422   1.0236   2.8099   1.0780 0.3323369 1.486508 
1 1 1   37    8   45 o   3.2140   0.7079   0.1189   0.0508   0.1326   0.0682   0.1018   0.0760   3.3937   0.9612   3.0344   1.0395 0.3592727 1.415801 
1 1 1   37    8   46 f   3.8819   0.6360   0.1610   0.0478   0.1200   0.0603   0.2303   0.0784   3.2482   0.8984   4.5156   0.9004 -1.267463 1.271943 
1 1 1   37    8   47 o   4.5555   0.4592   0.2179   0.0418   0.2069   0.0575   0.2303   0.0609   4.4343   0.6478   4.6766   0.6510 -0.2422700 0.9184155 
1 1 1   37    8   48 o   1.9210   0.5872  -0.0048   0.0423  -0.0320   0.0579   0.0264   0.0621   1.6691   0.7640   2.1730   0.8919 -0.5038676 1.174432 
1 1 1   37    8   49 o   1.9707   0.5806   0.0119   0.0392   0.0367   0.0542  -0.0151   0.0566   2.1812   0.8548   1.7602   0.7859 0.4210355 1.161188 
1 1 1   37    9    0 o   11.564   1.3797   1.4644   0.4169   1.4644   0.4169   1.4644   0.4169   11.564   1.9512   11.564   1.9512 0.000000 0.000000 
1 1 1   37    9    1 o   15.034   1.0327   2.3352   0.3104   2.3516   0.4337   2.3180   0.4444   15.096   1.4365   14.972   1.4841 0.1237555 2.065470 
1 1 1   37    9    2 o   8.1238   1.7278   0.7364   0.3036   0.7705   0.4279   0.7018   0.4309   8.2943   2.4267   7.9532   2.4602 0.3410740 3.455583 
1 1 1   37    9    3 o   12.757   1.2134   1.6904   0.3085   1.5509   0.4156   1.8613   0.4602   12.179   1.7064   13.335   1.7256 -1.156542 2.426816 
1 1 1   37    9    4 o   12.183   1.1969   1.5611   0.2889   1.7852   0.4069   1.3333   0.4103   13.113   1.5514   11.254   1.8229 1.859060 2.393724 
1 1 1   37    9    5 o   9.3532   1.6168   0.9864   0.2975   1.0132   0.3898   0.9489   0.4606   9.5680   2.0943   9.1385   2.4639 0.4295301 3.233675 
1 1 1   37    9    6 o   9.2928   1.5398   0.9621   0.2814   0.9005   0.3899   1.0289   0.4064   8.9744   2.1890   9.6113   2.1661 -0.6368847 3.079601 
1 1 1   37    9    7 o   26.076   0.5906   6.8761   0.3079   6.7723   0.4281   6.9873   0.4432   25.875   0.8272   26.277   0.8433 -0.4016819 1.181246 
1 1 1   37    9    8 o   4.5492   1.4602  -0.1946   0.2890  -0.2835   0.3914  -0.0879   0.4286   4.1970   1.9472   4.9014   2.1765 -0.7043729 2.920408 
1 1 1   37    9    9 o   13.524   1.0276   1.9222   0.2740   2.1412   0.3735   1.6673   0.4030   14.419   1.2952   12.629   1.5956 1.789568 2.055106 
1 1 1   37    9   10 o   15.688   0.8672   2.5239   0.2717   2.4362   0.3722   2.6240   0.3975   15.403   1.2082   15.973   1.2444 -0.5699987 1.734426 
1 1 1   37    9   11 o   12.089   1.0917   1.5038   0.2604   1.3922   0.3369   1.6692   0.4103   11.570   1.4561   12.608   1.6271 -1.038370 2.183460 
1 1 1   37    9   12 o   7.4429   1.5111   0.6193   0.2366   0.5870   0.3257   0.6553   0.3441   7.2534   2.1155   7.6324   2.1583 -0.3789487 3.022159 
1 1 1   37    9   13 o   5.4582   1.4833   0.2417   0.2275   0.1887   0.3088   0.3046   0.3364   5.1358   2.0319   5.7805   2.1616 -0.6446691 2.966678 
1 1 1   37    9   14 o   20.962   0.5736   4.4400   0.2401   4.1164   0.3294   4.8065   0.3506   20.148   0.8174   21.775   0.8050 -1.627886 1.147270 
1 1 1   37    9   15 f   4.6986   1.3671   0.1054   0.2088   0.1779   0.2901   0.0275   0.3009   4.9725   1.9687   4.4247   1.8975 0.5478172 2.734279 
1 1 1   37    9   16 o   18.037   0.5998   3.3069   0.2162   3.1214   0.3015   3.5031   0.3101   17.512   0.8608   18.561   0.8354 -1.049181 1.199508 
1 1 1   37    9   17 o   8.5057   1.2018   0.8008   0.1999   1.0316   0.2843   0.5752   0.2810   9.8930   1.4367   7.1184   1.9269 2.774613 2.403579 
1 1 1   37    9   18 o   5.1386   1.3774   0.2327   0.1969   0.1601   0.2775   0.3062   0.2794   4.7733   1.9132   5.5038   1.9820 -0.7305145 2.754763 
1 1 1   37    9   19 o   18.582   0.5470   3.5166   0.2032   3.4113   0.2873   3.6221   0.2875   18.299   0.7850   18.866   0.7620 -0.5668983 1.094007 
1 1 1   37    9   20 o   4.3648   1.2700   0.0959   0.1814   0.1828   0.2547   0.0065   0.2585   4.7334   1.8534   3.9961   1.7369 0.7372870 2.540048 
1 1 1   37    9   21 o   5.8923   1.3295   0.3911   0.1789   0.3169   0.2546   0.4635   0.2515   5.4379   1.8984   6.3467   1.8618 -0.9087944 2.658988 
1 1 1   37    9   22 o   16.805   0.5475   2.8815   0.1832   3.2681   0.2652   2.5284   0.2534   17.897   0.7409   15.713   0.8064 2.184182 1.095034 
1 1 1   37    9   23 f   5.2395   1.2954   0.2981   0.1677   0.3148   0.2365   0.2813   0.2379   5.3385   1.8329   5.1404   1.8311 0.1981449 2.590855 
1 1 1   37    9   24 o   9.4785   0.8966   0.9648   0.1692   0.9160   0.2465   1.0082   0.2327   9.2161   1.3376   9.7408   1.1943 -0.5247107 1.793171 
1 1 1   37    9   25 o   2.9369   0.9880  -0.2413   0.1595  -0.1610   0.2281  -0.3182   0.2232   3.1484   1.4706   2.7254   1.3198 0.4229887 1.975953 
1 1 1   37    9   26 o   3.4572   1.0913  -0.0353   0.1542  -0.0292   0.2223  -0.0409   0.2141   3.5091   1.5623   3.4052   1.5241 0.1039085 2.182640 
1 1 1   37    9   27 o   11.676   0.6247   1.4245   0.1454   1.4570   0.1991   1.3874   0.2128   11.842   0.8405   11.510   0.9245 0.3317928 1.249422 
1 1 1   37    9   28 o   5.5116   1.1762   0.3635   0.1404   0.3851   0.2024   0.3435   0.1949   5.6577   1.6734   5.3655   1.6534 0.2921638 2.352474 
1 1 1   37    9   29 o   12.725   0.5508   1.6873   0.1395   1.5123   0.1981   1.8595   0.1965   12.041   0.8226   13.409   0.7328 -1.368134 1.101650 
1 1 1   37    9   30 o   3.5934   1.0516   0.0830   0.1238   0.0539   0.1833   0.1075   0.1679   3.5013   1.4906   3.6856   1.4837 -0.1842673 2.103146 
1 1 1   37    9   31 o   2.5528   0.8582  -0.1651   0.1198  -0.2198   0.1733  -0.1150   0.1659   2.4396   1.1782   2.6660   1.2481 -0.2263653 1.716362 
1 1 1   37    9   32 o   3.1239   0.9340   0.0329   0.1044  -0.0486   0.1493   0.1110   0.1460   2.7289   1.2419   3.5190   1.3955 -0.7901030 1.868080 
1 1 1   37    9   33 o   6.3389   0.8056   0.4658   0.0982   0.3751   0.1421   0.5485   0.1358   5.5878   1.2959   7.0901   0.9573 -1.502309 1.611140 
1 1 1   37    9   34 o   4.6088   0.9643   0.2629   0.0985   0.1821   0.1359   0.3523   0.1430   3.8968   1.3845   5.3208   1.3427 -1.424002 1.928643 
1 1 1   37    9   35 o   4.5135   0.9440   0.2590   0.0911   0.2477   0.1368   0.2681   0.1221   4.3902   1.3911   4.6368   1.2764 -0.2466226 1.888005 
1 1 1   37    9   36 o   5.7336   0.7455   0.3806   0.0829   0.4491   0.1175   0.3127   0.1170   6.3717   0.9224   5.0955   1.1715 1.276186 1.491026 
1 1 1   37    9   37 o   3.8066   0.8454   0.1721   0.0770   0.2484   0.1069   0.0898   0.1110   4.5278   1.1717   3.0854   1.2189 1.442468 1.690734 
1 1 1   37    9   38 o   2.6419   0.7989   0.0293   0.0748   0.0279   0.1015   0.0310   0.1108   2.5916   1.1063   2.6921   1.1529 -0.1004920 1.597812 
1 1 1   37    9   39 o   3.7390   0.8418   0.1674   0.0709   0.1836   0.1027   0.1527   0.0980   3.8892   1.2009   3.5888   1.1801 0.3003495 1.683670 
1 1 1   37    9   40 o   2.5878   0.7663   0.0371   0.0666   0.0436   0.0914   0.0299   0.0973   2.6097   1.0784   2.5659   1.0889 0.4374170E-01 1.532501 
1 1 1   37    9   41 o   2.3329   0.7159   0.0065   0.0626   0.0293   0.0866  -0.0186   0.0907   2.4611   1.0351   2.2047   0.9893 0.2563343 1.431801 
1 1 1   37    9   42 f   2.4596   0.7342   0.0283   0.0615   0.0364   0.0800   0.0165   0.0961   2.4497   1.0100   2.4696   1.0659 -0.1989627E-01 1.468400 
1 1 1   37    9   43 o   3.0115   0.7309   0.0986   0.0534   0.0816   0.0732   0.1178   0.0780   2.8092   1.0142   3.2138   1.0527 -0.4046233 1.461725 
1 1 1   37    9   44 o   3.0857   0.7029   0.1075   0.0492   0.1078   0.0681   0.1072   0.0712   3.0869   0.9824   3.0846   1.0057 0.2314329E-02 1.405884 
1 1 1   37    9   45 o   2.6140   0.6741   0.0671   0.0459   0.0563   0.0629   0.0794   0.0671   2.4749   0.9328   2.7530   0.9734 -0.2781091 1.348221 
1 1 1   37    9   46 o   1.8561   0.5816  -0.0277   0.0448  -0.0737   0.0612   0.0252   0.0657   1.5064   0.7208   2.2057   0.9131 -0.6993768 1.163294 
1 1 1   37    9   47 f   1.8152   0.5704  -0.0123   0.0415  -0.0048   0.0582  -0.0201   0.0593   1.8615   0.8166   1.7689   0.7966 0.9264386E-01 1.140759 
1 1 1   37    9   48 o   1.9657   0.5803   0.0146   0.0384   0.0287   0.0517  -0.0028   0.0574   2.0679   0.8271   1.8635   0.8142 0.2043628 1.160625 
1 1 1   37   10    0 o   22.983   0.6152   5.3437   0.3986   5.3437   0.3986   5.3437   0.3986   22.983   0.8700   22.983   0.8700 0.000000 0.000000 
1 1 1   37   10    1 o   14.669   0.9234   2.2363   0.2682   1.8833   0.3791   2.5900   0.3795   13.465   1.4077   15.873   1.1954 -2.408068 1.846769 
1 1 1   37   10    2 o   15.825   0.8775   2.5927   0.2763   2.3693   0.3986   2.7993   0.3833   15.137   1.3166   16.514   1.1605 -1.377252 1.755057 
1 1 1   37   10    3 o   5.3604   1.5023   0.1887   0.2461   0.0398   0.3564   0.3243   0.3402   4.8302   2.0681   5.8906   2.1796 -1.060384 3.004578 
1 1 1   37   10    4 o   6.5041   1.5544   0.4493   0.2408   0.4820   0.3365   0.4149   0.3447   6.6705   2.1869   6.3377   2.2095 0.3328323 3.108779 
1 1 1   37   10    5 o   6.3881   1.5697   0.3558   0.2626   0.0900   0.3510   0.6935   0.3956   4.9678   2.0863   7.8083   2.3458 -2.840459 3.139338 
1 1 1   37   10    6 o   10.672   1.3122   1.2654   0.2670   1.5028   0.3650   0.9921   0.3916   11.976   1.5241   9.3690   2.1366 2.606957 2.624499 
1 1 1   37   10    7 o   21.899   0.6506   4.8953   0.2838   5.3752   0.4003   4.4101   0.4024   23.002   0.8701   20.796   0.9676 2.205662 1.301229 
1 1 1   37   10    8 o   7.6095   1.5795   0.6654   0.2599   0.7719   0.3496   0.5338   0.3885   8.2436   2.1112   6.9754   2.3499 1.268154 3.158953 
1 1 1   37   10    9 o   6.5599   1.5514   0.4500   0.2426   0.3159   0.3275   0.6132   0.3613   5.7733   2.1381   7.3464   2.2486 -1.573168 3.102823 
1 1 1   37   10   10 o   6.9691   1.5353   0.5376   0.2369   0.4510   0.3177   0.6460   0.3556   6.4273   2.1249   7.5109   2.2167 -1.083613 3.070691 
1 1 1   37   10   11 o   7.6213   1.4573   0.6646   0.2266   0.6723   0.3022   0.6548   0.3425   7.6987   1.9574   7.5439   2.1595 0.1548004 2.914633 
1 1 1   37   10   12 o   4.2360   1.3224  -0.0403   0.2205   0.0356   0.2856  -0.1522   0.3468   4.3259   1.8518   4.1460   1.8884 0.1799293 2.644850 
1 1 1   37   10   13 o   4.2821   1.2445  -0.0365   0.1972   0.2880   0.2775  -0.3677   0.2804   5.4069   1.9724   3.1573   1.5183 2.249594 2.489085 
1 1 1   37   10   14 o   12.472   0.8079   1.6175   0.2011   1.4990   0.2845   1.7357   0.2843   11.998   1.1855   12.947   1.0978 -0.9492369 1.615739 
1 1 1   37   10   15 o   20.330   0.5130   4.1982   0.2085   4.0979   0.2907   4.3045   0.2993   20.081   0.7238   20.579   0.7273 -0.4983196 1.026082 
1 1 1   37   10   16 o   15.433   0.6268   2.4426   0.1934   2.4669   0.2728   2.4180   0.2744   15.513   0.8791   15.352   0.8936 0.1608601 1.253559 
1 1 1   37   10   17 o   5.3541   1.3452   0.2949   0.1836   0.2147   0.2568   0.3787   0.2625   4.8886   1.8725   5.8196   1.9317 -0.9309521 2.690304 
1 1 1   37   10   18 o   7.3211   1.2406   0.6174   0.1803   0.7140   0.2552   0.5210   0.2547   7.9445   1.6600   6.6977   1.8441 1.246765 2.481141 
1 1 1   37   10   19 o   6.6655   1.2435   0.5156   0.1716   0.6472   0.2432   0.3851   0.2422   7.5324   1.6590   5.7987   1.8527 1.733679 2.486923 
1 1 1   37   10   20 o   10.824   0.7834   1.2319   0.1694   1.1665   0.2389   1.2982   0.2403   10.522   1.1354   11.127   1.0797 -0.6053047 1.566833 
1 1 1   37   10   21 o   4.9008   1.2040   0.2263   0.1598   0.4234   0.2263   0.0303   0.2257   6.0075   1.7672   3.7941   1.6357 2.213489 2.407974 
1 1 1   37   10   22 f   4.5284   1.2118   0.1924   0.1531   0.2616   0.2178   0.1249   0.2153   4.9158   1.7519   4.1410   1.6746 0.7748442 2.423586 
1 1 1   37   10   23 o   3.6415   1.0975   0.0123   0.1472   0.1446   0.2086  -0.1189   0.2077   4.1899   1.6663   3.0932   1.4287 1.096672 2.194917 
1 1 1   37   10   24 o   6.5857   1.0564   0.5025   0.1362   0.5396   0.1924   0.4651   0.1928   6.8616   1.4469   6.3097   1.5395 0.5518231 2.112770 
1 1 1   37   10   25 o   3.5234   1.0595   0.0364   0.1331  -0.0326   0.1870   0.1073   0.1896   3.1954   1.4275   3.8513   1.5660 -0.6558547 2.118995 
1 1 1   37   10   26 o   3.7802   1.0434   0.0693   0.1284  -0.1073   0.1797   0.2534   0.1834   2.8539   1.3222   4.7064   1.6146 -1.852567 2.086884 
1 1 1   37   10   27 o   7.3018   0.9660   0.6147   0.1350   0.5584   0.2087   0.6552   0.1770   6.8366   1.5604   7.7670   1.1393 -0.9304175 1.932054 
1 1 1   37   10   28 o   3.1828   0.9932  -0.0070   0.1253  -0.0596   0.1805   0.0419   0.1740   2.9975   1.3645   3.3681   1.4437 -0.3705938 1.986489 
1 1 1   37   10   29 o   4.4529   1.0915   0.2342   0.1189   0.2262   0.1698   0.2418   0.1665   4.3974   1.5489   4.5084   1.5383 -0.1109872 2.182980 
1 1 1   37   10   30 o   3.2103   0.9777   0.0413   0.1138   0.0450   0.1624   0.0377   0.1596   3.2374   1.3913   3.1831   1.3739 0.5430770E-01 1.955382 
1 1 1   37   10   31 o   4.2617   1.0255   0.2235   0.1048   0.2110   0.1539   0.2342   0.1431   4.1695   1.4742   4.3540   1.4260 -0.1844401 2.051029 
1 1 1   37   10   32 o   3.4109   0.9346   0.1040   0.1002  -0.0223   0.1526   0.1998   0.1329   2.7946   1.2670   4.0272   1.3742 -1.232649 1.869156 
1 1 1   37   10   33 o   3.2486   0.9025   0.0975   0.0893   0.0332   0.1288   0.1570   0.1239   2.8482   1.2318   3.6490   1.3193 -0.8007810 1.804947 
1 1 1   37   10   34 o   4.7027   0.8733   0.2724   0.0832   0.2773   0.1180   0.2675   0.1173   4.7477   1.2326   4.6577   1.2376 0.9001732E-01 1.746675 
1 1 1   37   10   35 o   3.5723   0.8993   0.1452   0.0827   0.0965   0.1153   0.1970   0.1188   3.1562   1.2438   3.9884   1.2992 -0.8321524 1.798608 
1 1 1   37   10   36 o   9.2440   0.3790   0.8811   0.0697   0.7715   0.0955   1.0063   0.1021   8.6198   0.5540   9.8681   0.5172 -1.248286 0.7579468 
1 1 1   37   10   37 o   4.5449   0.7715   0.2445   0.0699   0.1952   0.0970   0.2976   0.1008   4.0249   1.1485   5.0649   1.0304 -1.039999 1.542975 
1 1 1   37   10   38 o   6.3390   0.5245   0.4252   0.0662   0.3857   0.0884   0.4755   0.0997   6.0111   0.7357   6.6668   0.7478 -0.6556587 1.049057 
1 1 1   37   10   39 o   3.4016   0.8174   0.1320   0.0670   0.1619   0.0972   0.1050   0.0924   3.6803   1.1733   3.1230   1.1384 0.5573728 1.634776 
1 1 1   37   10   40 o   2.1968   0.6845  -0.0233   0.0610  -0.0801   0.0836   0.0415   0.0893   1.8182   0.8601   2.5754   1.0650 -0.7572068 1.368950 
1 1 1   37   10   41 o   2.1202   0.6647  -0.0102   0.0563   0.0059   0.0776  -0.0281   0.0816   2.1994   0.9539   2.0409   0.9260 0.1585059 1.329409 
1 1 1   37   10   42 o   2.4607   0.7031   0.0345   0.0556  -0.0069   0.0779   0.0775   0.0793   2.1194   0.9362   2.8019   1.0493 -0.6824837 1.406274 
1 1 1   37   10   43 o   3.1445   0.6635   0.1124   0.0467   0.1469   0.0644   0.0741   0.0679   3.5893   0.8987   2.6997   0.9764 0.8896415 1.327059 
1 1 1   37   10   44 o   1.8955   0.5939  -0.0208   0.0467   0.0185   0.0649  -0.0630   0.0672   2.1382   0.8974   1.6529   0.7783 0.4852741 1.187851 
1 1 1   37   10   45 o   2.0437   0.5973  -0.0023   0.0446   0.0605   0.0622  -0.0683   0.0638   2.5143   0.9318   1.5731   0.7476 0.9412130 1.194644 
1 1 1   37   10   46 o   2.3984   0.6308   0.0534   0.0403   0.0488   0.0548   0.0587   0.0595   2.3228   0.8717   2.4740   0.9121 -0.1511948 1.261658 
1 1 1   37   11    0 o   4.1186   1.6432   0.2563   0.2887   0.2563   0.2887   0.2563   0.2887   4.1186   2.3238   4.1186   2.3238 0.000000 0.000000 
1 1 1   37   11    1 o   4.7903   1.3710   0.1475   0.2041   0.1311   0.2882   0.1639   0.2890   4.7172   1.9266   4.8634   1.9511 -0.1462059 2.742033 
1 1 1   37   11    2 o   9.9731   1.2099   1.0985   0.2326   0.9146   0.3340   1.2717   0.3242   8.9880   1.9151   10.958   1.4791 -1.970340 2.419811 
1 1 1   37   11    3 o   5.2772   1.4528   0.2286   0.2232   0.3088   0.3088   0.1408   0.3231   5.6185   2.0771   4.9359   2.0318 0.6826692 2.905590 
1 1 1   37   11    4 o   5.7814   1.4993   0.3216   0.2372   0.1356   0.3525   0.4756   0.3208   5.0572   2.1053   6.5056   2.1352 -1.448394 2.998534 
1 1 1   37   11    5 o   9.8723   1.2866   1.1231   0.2414   1.4660   0.3329   0.7427   0.3506   11.780   1.4131   7.9650   2.1506 3.814498 2.573290 
1 1 1   37   11    6 o   5.1576   1.4328   0.2155   0.2163   0.1819   0.2985   0.2527   0.3137   4.9686   1.9873   5.3466   2.0644 -0.3780584 2.865529 
1 1 1   37   11    7 o   18.199   0.6338   3.3870   0.2300   3.3376   0.3128   3.4453   0.3395   18.069   0.8654   18.330   0.9262 -0.2602558 1.267587 
1 1 1   37   11    8 o   8.8442   1.2425   0.8601   0.2151   0.6564   0.2908   1.1061   0.3197   7.5484   1.9211   10.140   1.5763 -2.591544 2.484983 
1 1 1   37   11    9 o   11.428   0.9123   1.3741   0.2085   1.3847   0.2947   1.3636   0.2950   11.475   1.2841   11.382   1.2961 0.9295082E-01 1.824533 
1 1 1   37   11   10 o   9.7962   1.1717   1.0654   0.2199   0.9972   0.3366   1.1162   0.2906   9.3542   1.8650   10.238   1.4190 -0.8840017 2.343464 
1 1 1   37   11   11 o   7.9814   1.2773   0.7304   0.1997   0.6335   0.2827   0.8267   0.2820   7.3909   1.9019   8.5718   1.7055 -1.180896 2.554591 
1 1 1   37   11   12 o   12.721   0.7562   1.6856   0.1919   1.7534   0.2656   1.6116   0.2775   13.011   1.0206   12.431   1.1162 0.5791931 1.512414 
1 1 1   37   11   13 o   4.4046   1.2507   0.0764   0.1890   0.2928   0.2508  -0.2077   0.2874   5.2776   1.8800   3.5315   1.6500 1.746062 2.501425 
1 1 1   37   11   14 o   11.982   0.7751   1.4975   0.1853   1.3548   0.2563   1.6538   0.2681   11.371   1.1269   12.594   1.0646 -1.222973 1.550214 
1 1 1   37   11   15 o   3.5101   1.1346  -0.1211   0.1796  -0.0496   0.2530  -0.1938   0.2550   3.7166   1.6603   3.3037   1.5468 0.4129028 2.269228 
1 1 1   37   11   16 o   5.8993   1.3058   0.4050   0.1746   0.4909   0.2434   0.3140   0.2505   6.4581   1.8115   5.3406   1.8813 1.117476 2.611678 
1 1 1   37   11   17 o   4.2621   1.2440   0.1136   0.1719   0.1041   0.2401   0.1237   0.2463   4.2014   1.7426   4.3228   1.7757 -0.1213145 2.487910 
1 1 1   37   11   18 o   3.6767   1.1524  -0.0268   0.1680  -0.0788   0.2269   0.0364   0.2500   3.3905   1.5398   3.9630   1.7151 -0.5725043 2.304878 
1 1 1   37   11   19 o   6.0599   1.2567   0.4410   0.1628   0.4789   0.2205   0.3956   0.2415   6.3578   1.7002   5.7621   1.8509 0.5957928 2.513303 
1 1 1   37   11   20 f   8.4275   0.9785   0.8077   0.1560   0.9928   0.2163   0.6071   0.2252   9.6491   1.1207   7.2059   1.6044 2.443186 1.957054 
1 1 1   37   11   21 o   8.5813   0.8409   0.7945   0.1443   0.7779   0.2027   0.8116   0.2055   8.4880   1.1938   8.6747   1.1845 -0.1867180 1.681715 
1 1 1   37   11   22 o   5.0346   1.1567   0.2924   0.1353   0.2259   0.1873   0.3649   0.1956   4.5446   1.6242   5.5245   1.6475 -0.9798470 2.313481 
1 1 1   37   11   23 o   9.0548   0.7299   0.8751   0.1320   0.8908   0.1836   0.8582   0.1900   9.1549   1.0029   8.9547   1.0609 0.2002459 1.459884 
1 1 1   37   11   24 o   5.6440   1.0822   0.3810   0.1255   0.4120   0.1779   0.3501   0.1772   5.8849   1.5053   5.4031   1.5552 0.4818177 2.164380 
1 1 1   37   11   25 o   5.2919   1.0826   0.3378   0.1221   0.3894   0.1726   0.2860   0.1729   5.6963   1.4957   4.8875   1.5656 0.8088131 2.165256 
1 1 1   37   11   26 o   11.176   0.5377   1.3011   0.1199   1.3674   0.1773   1.2452   0.1627   11.427   0.7760   10.924   0.7446 0.5028486 1.075436 
1 1 1   37   11   27 o   5.9134   0.9639   0.4187   0.1119   0.4516   0.1592   0.3866   0.1574   6.1733   1.3275   5.6534   1.3979 0.5198917 1.927797 
1 1 1   37   11   28 o   4.7103   1.0002   0.2744   0.1055   0.1934   0.1511   0.3515   0.1474   4.0613   1.4581   5.3592   1.3696 -1.297865 2.000460 
1 1 1   37   11   29 o   5.5739   0.9750   0.3929   0.1112   0.2793   0.1589   0.5022   0.1558   4.6553   1.5018   6.4926   1.2439 -1.837379 1.950029 
1 1 1   37   11   30 o   4.3018   1.0034   0.2378   0.1001   0.2309   0.1482   0.2435   0.1357   4.2381   1.4516   4.3655   1.3858 -0.1273885 2.006849 
1 1 1   37   11   31 o   3.7463   0.9739   0.1627   0.0967   0.2146   0.1429   0.1188   0.1314   4.1082   1.4234   3.3845   1.3296 0.7236714 1.947800 
1 1 1   37   11   32 o   2.8903   0.8899   0.0297   0.0959   0.0468   0.1424   0.0154   0.1298   3.0152   1.2995   2.7654   1.2162 0.2497761 1.779862 
1 1 1   37   11   33 o   3.7796   0.9251   0.1724   0.0857   0.1477   0.1203   0.1978   0.1221   3.5682   1.2992   3.9911   1.3173 -0.4229209 1.850174 
1 1 1   37   11   34 o   6.6955   0.6399   0.5027   0.0811   0.6313   0.1154   0.3770   0.1140   7.6799   0.7511   5.7111   1.0363 1.968808 1.279873 
1 1 1   37   11   35 o   6.4992   0.5946   0.4593   0.0768   0.4566   0.1031   0.4627   0.1151   6.5071   0.7922   6.4914   0.8868 0.1567221E-01 1.189143 
1 1 1   37   11   36 o   3.1477   0.8290   0.1048   0.0699   0.1111   0.0984   0.0984   0.0993   3.2007   1.1741   3.0947   1.1707 0.1060693 1.657985 
1 1 1   37   11   37 o   3.5078   0.8224   0.1446   0.0674   0.1567   0.0945   0.1320   0.0963   3.6295   1.1567   3.3860   1.1692 0.2435372 1.644711 
1 1 1   37   11   38 o   3.3500   0.7430   0.1218   0.0617   0.2029   0.0870   0.0398   0.0875   4.1529   1.0473   2.5472   1.0541 1.605648 1.485955 
1 1 1   37   11   39 o   2.6642   0.7369   0.0487   0.0624  -0.0272   0.0936   0.1095   0.0836   2.1923   0.9931   3.1361   1.0888 -0.9437933 1.473705 
1 1 1   37   11   40 o   2.8146   0.7182   0.0777   0.0536   0.0409   0.0750   0.1160   0.0766   2.4367   0.9873   3.1925   1.0433 -0.7558036 1.436336 
1 1 1   37   11   41 o   3.5970   0.7084   0.1512   0.0528   0.1413   0.0793   0.1590   0.0708   3.4784   1.0515   3.7156   0.9495 -0.2372386 1.416823 
1 1 1   37   11   42 o   2.1120   0.6390   0.0056   0.0492   0.0342   0.0684  -0.0252   0.0710   2.3116   0.9402   1.9123   0.8658 0.3992795 1.278095 
1 1 1   37   11   43 o   1.9818   0.6151  -0.0043   0.0467  -0.0076   0.0637  -0.0005   0.0686   1.9227   0.8483   2.0409   0.8910 -0.1181206 1.230245 
1 1 1   37   11   44 o   2.1500   0.6223   0.0228   0.0430   0.0032   0.0583   0.0462   0.0636   1.9244   0.8306   2.3755   0.9270 -0.4511102 1.244676 
1 1 1   37   11   45 o   2.3111   0.6224   0.0347   0.0428  -0.0082   0.0587   0.0833   0.0625   1.8434   0.8136   2.7788   0.9422 -0.9354486 1.244856 
1 1 1   37   12    0 o   7.6269   1.6326   0.7621   0.3067   0.7621   0.3067   0.7621   0.3067   7.6269   2.3088   7.6269   2.3088 0.000000 0.000000 
1 1 1   37   12    1 o   4.9343   1.3979   0.1899   0.2090   0.2021   0.3062   0.1793   0.2859   5.0287   2.0121   4.8399   1.9411 0.1887717 2.795838 
1 1 1   37   12    2 o   14.948   0.6950   2.3057   0.2075   2.4794   0.3008   2.1481   0.2866   15.490   0.9710   14.407   0.9947 1.083565 1.390075 
1 1 1   37   12    3 o   13.720   0.7045   1.9497   0.1932   1.9959   0.2715   1.9024   0.2750   13.893   0.9772   13.546   1.0151 0.3472023 1.409010 
1 1 1   37   12    4 o   5.4927   1.3608   0.3243   0.1867   0.3913   0.2596   0.2525   0.2688   5.8728   1.9209   5.1126   1.9281 0.7601652 2.721663 
1 1 1   37   12    5 o   9.9753   0.9830   1.0640   0.1949   1.0516   0.2612   1.0797   0.2928   9.9451   1.3132   10.006   1.4631 -0.6043911E-01 1.966024 
1 1 1   37   12    6 o   8.7268   1.0563   0.8347   0.1770   0.6315   0.2429   1.0645   0.2584   7.4435   1.6725   10.010   1.2905 -2.566678 2.112543 
1 1 1   37   12    7 o   22.005   0.4470   4.9062   0.1963   4.7616   0.2682   5.0732   0.2882   21.663   0.6190   22.346   0.6450 -0.6836090 0.8939096 
1 1 1   37   12    8 o   4.1448   1.2284   0.0806   0.1715   0.0797   0.2395   0.0815   0.2457   4.1217   1.7267   4.1679   1.7478 -0.4617643E-01 2.456875 
1 1 1   37   12    9 o   4.1377   1.2143   0.0859   0.1672   0.1565   0.2330   0.0109   0.2401   4.4376   1.7621   3.8379   1.6712 0.5997214 2.428537 
1 1 1   37   12   10 o   11.141   0.7710   1.3008   0.1716   1.3898   0.2486   1.2198   0.2371   11.509   1.0801   10.773   1.1005 0.7363062 1.541995 
1 1 1   37   12   11 o   17.378   0.4971   3.0782   0.1723   2.9933   0.2341   3.1788   0.2547   17.127   0.6833   17.629   0.7223 -0.5021877 0.9942424 
1 1 1   37   12   12 o   10.586   0.7708   1.1891   0.1619   1.2801   0.2219   1.0855   0.2367   11.064   1.0026   10.109   1.1709 0.9556084 1.541553 
1 1 1   37   12   13 o   11.037   0.7890   1.2897   0.1718   1.2896   0.2258   1.2899   0.2649   11.088   1.0182   10.986   1.2055 0.1012974 1.577992 
1 1 1   37   12   14 o   12.975   0.6216   1.7455   0.1612   1.6727   0.2239   1.8238   0.2323   12.693   0.8821   13.257   0.8760 -0.5641193 1.243198 
1 1 1   37   12   15 o   11.164   0.6986   1.3075   0.1552   1.1441   0.2154   1.4839   0.2238   10.414   1.0343   11.914   0.9394 -1.500694 1.397189 
1 1 1   37   12   16 o   5.8808   1.1726   0.4050   0.1504   0.2605   0.2089   0.5604   0.2167   4.8476   1.7169   6.9141   1.5977 -2.066539 2.345281 
1 1 1   37   12   17 o   4.9614   1.1635   0.2637   0.1447   0.1129   0.2006   0.4273   0.2090   3.9537   1.6099   5.9691   1.6801 -2.015336 2.326910 
1 1 1   37   12   18 o   6.8394   1.0806   0.5482   0.1442   0.5609   0.2012   0.5348   0.2068   6.9444   1.4914   6.7344   1.5641 0.2100158 2.161209 
1 1 1   37   12   19 o   16.974   0.4491   2.9440   0.1522   2.7628   0.2090   3.1490   0.2223   16.418   0.6364   17.530   0.6340 -1.111492 0.8982731 
1 1 1   37   12   20 o   8.2453   0.8439   0.7414   0.1390   0.6938   0.1934   0.7923   0.1999   7.9593   1.2146   8.5313   1.1718 -0.5719628 1.687703 
1 1 1   37   12   21 o   12.252   0.5568   1.5637   0.1362   1.4456   0.1902   1.6879   0.1951   11.764   0.8085   12.740   0.7658 -0.9758997 1.113610 
1 1 1   37   12   22 o   6.7133   1.0163   0.5326   0.1323   0.5568   0.1861   0.5079   0.1882   6.9002   1.3972   6.5265   1.4762 0.3736844 2.032609 
1 1 1   37   12   23 o   10.755   0.5891   1.2266   0.1253   1.4357   0.1780   1.0215   0.1764   11.715   0.7599   9.7944   0.9004 1.920401 1.178216 
1 1 1   37   12   24 o   5.5865   1.0309   0.3829   0.1163   0.3713   0.1606   0.3957   0.1686   5.5068   1.4415   5.6662   1.4743 -0.1594009 2.061871 
1 1 1   37   12   25 o   5.2762   1.0449   0.3501   0.1146   0.3494   0.1592   0.3508   0.1650   5.2844   1.4590   5.2681   1.4961 0.1630402E-01 2.089793 
1 1 1   37   12   26 o   7.6883   0.7541   0.6747   0.1099   0.8325   0.1554   0.5169   0.1554   8.7605   0.8868   6.6160   1.2200 2.144447 1.508222 
1 1 1   37   12   27 o   7.1571   0.7835   0.5961   0.1076   0.6929   0.1507   0.4952   0.1537   7.9065   0.9529   6.4077   1.2440 1.498844 1.566997 
1 1 1   37   12   28 o   8.3512   0.5979   0.7628   0.0992   0.8378   0.1388   0.6844   0.1420   8.8190   0.7868   7.8834   0.9005 0.9356217 1.195855 
1 1 1   37   12   29 o   3.6200   0.9687   0.1369   0.1002   0.0584   0.1374   0.2262   0.1465   3.0446   1.2933   4.1953   1.4427 -1.150668 1.937491 
1 1 1   37   12   30 o   8.2029   0.5622   0.7207   0.0918   0.6344   0.1246   0.8232   0.1358   7.6551   0.8137   8.7506   0.7759 -1.095471 1.124339 
1 1 1   37   12   31 o   4.0645   0.9339   0.2018   0.0944   0.2978   0.1307   0.0970   0.1365   4.8639   1.3129   3.2652   1.3285 1.598708 1.867804 
1 1 1   37   12   32 o   4.0018   0.9302   0.1995   0.0865   0.1826   0.1266   0.2142   0.1184   3.8579   1.3396   4.1457   1.2909 -0.2877290 1.860389 
1 1 1   37   12   33 o   4.0199   0.9008   0.1885   0.0854   0.2906   0.1280   0.1064   0.1147   4.8136   1.2995   3.2261   1.2479 1.587545 1.801613 
1 1 1   37   12   34 o   3.0392   0.8520   0.0664   0.0809   0.1506   0.1201  -0.0036   0.1095   3.5915   1.2990   2.4868   1.1027 1.104661 1.703913 
1 1 1   37   12   35 o   7.1574   0.4912   0.5430   0.0703   0.5576   0.1001   0.5288   0.0988   7.2551   0.6899   7.0598   0.6994 0.1953325 0.9824070 
1 1 1   37   12   36 o   2.4168   0.7600  -0.0184   0.0762   0.0356   0.1055  -0.0774   0.1102   2.6753   1.1345   2.1582   1.0117 0.5171614 1.520037 
1 1 1   37   12   37 o   3.8507   0.7602   0.1745   0.0612   0.2058   0.0887   0.1460   0.0847   4.1773   1.0592   3.5241   1.0908 0.6531906 1.520463 
1 1 1   37   12   38 o   2.2888   0.6947  -0.0008   0.0597   0.0550   0.0852  -0.0543   0.0835   2.6452   1.0603   1.9324   0.8977 0.7128539 1.389327 
1 1 1   37   12   39 o   6.6986   0.3634   0.4643   0.0485   0.4181   0.0684   0.5111   0.0688   6.3521   0.5383   7.0452   0.4885 -0.6930923 0.7268764 
1 1 1   37   12   40 o   3.0457   0.6924   0.0970   0.0534   0.0268   0.0766   0.1632   0.0744   2.3400   0.9782   3.7514   0.9803 -1.411463 1.384875 
1 1 1   37   12   41 o   1.8885   0.6079  -0.0322   0.0509  -0.0161   0.0711  -0.0491   0.0728   1.9696   0.8800   1.8074   0.8390 0.1621668 1.215869 
1 1 1   37   12   42 o   1.8315   0.5883  -0.0299   0.0474  -0.0110   0.0657  -0.0506   0.0686   1.9269   0.8542   1.7361   0.8092 0.1907581 1.176681 
1 1 1   37   12   43 o   3.1410   0.6346   0.1088   0.0418   0.0879   0.0549   0.1374   0.0643   2.8159   0.8798   3.4662   0.9147 -0.6503069 1.269123 
1 1 1   37   13    0 f   3.1204   1.3790   0.1007   0.2427   0.1007   0.2427   0.1007   0.2427   3.1204   1.9502   3.1204   1.9502 0.000000 0.000000 
1 1 1   37   13    1 o   11.166   0.8224   1.3256   0.1829   1.4761   0.2621   1.1826   0.2554   11.814   1.1093   10.518   1.2143 1.296340 1.644777 
1 1 1   37   13    2 o   4.5228   1.3076   0.1429   0.1874   0.2180   0.2814   0.0831   0.2512   4.8886   1.9379   4.1570   1.7562 0.7315874 2.615286 
1 1 1   37   13    3 o   4.9823   1.2925   0.2503   0.1709   0.3585   0.2541   0.1609   0.2309   5.5600   1.9003   4.4046   1.7524 1.155473 2.584929 
1 1 1   37   13    4 o   11.518   0.6965   1.3866   0.1603   1.4600   0.2310   1.3183   0.2227   11.816   0.9775   11.220   0.9925 0.5957174 1.393013 
1 1 1   37   13    5 o   12.394   0.6655   1.6009   0.1641   1.5890   0.2207   1.6156   0.2453   12.369   0.8923   12.420   0.9875 -0.5145741E-01 1.330940 
1 1 1   37   13    6 o   3.6808   1.1333   0.0160   0.1560   0.0096   0.2153   0.0231   0.2263   3.6158   1.5785   3.7458   1.6266 -0.1299882 2.266595 
1 1 1   37   13    7 o   14.429   0.5431   2.1474   0.1564   2.2572   0.2189   2.0328   0.2237   14.822   0.7383   14.035   0.7969 0.7867031 1.086300 
1 1 1   37   13    8 o   8.4896   0.8790   0.7763   0.1491   0.7334   0.2055   0.8239   0.2166   8.2409   1.2470   8.7383   1.2391 -0.4974346 1.757955 
1 1 1   37   13    9 o   10.996   0.6691   1.2626   0.1469   1.1920   0.2017   1.3425   0.2145   10.670   0.9450   11.322   0.9475 -0.6519861 1.338202 
1 1 1   37   13   10 o   7.7093   0.9719   0.6618   0.1457   0.5567   0.2012   0.7777   0.2113   6.9494   1.4906   8.4692   1.2474 -1.519782 1.943700 
1 1 1   37   13   11 o   4.6918   1.2044   0.2383   0.1462   0.2281   0.2073   0.2483   0.2061   4.6310   1.7035   4.7525   1.7030 -0.1215305 2.408804 
1 1 1   37   13   12 o   6.9717   1.0273   0.5610   0.1386   0.5949   0.1930   0.5249   0.1992   7.2374   1.3827   6.7060   1.5199 0.5313735 2.054686 
1 1 1   37   13   13 o   5.1059   1.1653   0.3065   0.1353   0.2903   0.1881   0.3240   0.1948   4.9869   1.6351   5.2250   1.6607 -0.2380733 2.330538 
1 1 1   37   13   14 o   9.5937   0.7737   1.0287   0.1411   1.2186   0.1866   0.7757   0.2154   10.794   0.8644   8.3932   1.2834 2.400880 1.547385 
1 1 1   37   13   15 o   4.2869   1.1237   0.1915   0.1285   0.1695   0.1798   0.2145   0.1836   4.1364   1.5721   4.4374   1.6060 -0.3010020 2.247357 
1 1 1   37   13   16 o   4.6954   1.1229   0.2559   0.1255   0.2631   0.1752   0.2483   0.1799   4.7462   1.5779   4.6445   1.5981 0.1016979 2.245850 
1 1 1   37   13   17 o   5.0046   1.0947   0.2997   0.1228   0.3567   0.1707   0.2385   0.1768   5.4551   1.5126   4.5540   1.5830 0.9011359 2.189447 
1 1 1   37   13   18 f   3.3603   0.9755   0.0046   0.1191   0.1959   0.1703  -0.1790   0.1667   4.2285   1.5448   2.4921   1.1917 1.736426 1.951064 
1 1 1   37   13   19 o   8.1150   0.6989   0.7092   0.1134   0.7063   0.1591   0.7122   0.1617   8.1020   0.9820   8.1280   0.9947 -0.2594471E-01 1.397724 
1 1 1   37   13   20 o   9.1742   0.5961   0.8928   0.1094   0.8726   0.1543   0.9133   0.1550   9.0648   0.8509   9.2837   0.8350 -0.2189693 1.192183 
1 1 1   37   13   21 o   6.5193   0.8312   0.4853   0.1056   0.4283   0.1480   0.5444   0.1508   6.0278   1.2677   7.0109   1.0755 -0.9830980 1.662394 
1 1 1   37   13   22 o   9.5956   0.5347   0.9733   0.1025   0.9250   0.1429   1.0245   0.1472   9.3445   0.7648   9.8468   0.7474 -0.5023088 1.069375 
1 1 1   37   13   23 o   7.6193   0.6532   0.6378   0.0987   0.7253   0.1396   0.5504   0.1395   8.1929   0.8520   7.0456   0.9902 1.147335 1.306302 
1 1 1   37   13   24 o   5.9960   0.8538   0.4348   0.1001   0.3302   0.1429   0.5356   0.1402   5.0936   1.3721   6.8983   1.0166 -1.804639 1.707656 
1 1 1   37   13   25 o   6.9287   0.7782   0.5704   0.1014   0.4427   0.1498   0.6782   0.1377   5.9890   1.2872   7.8683   0.8750 -1.879311 1.556491 
1 1 1   37   13   26 o   2.8699   0.8769   0.0342   0.0923   0.0154   0.1306   0.0529   0.1305   2.7712   1.2193   2.9686   1.2607 -0.1973209 1.753822 
1 1 1   37   13   27 o   2.6232   0.8302  -0.0089   0.0896   0.0054   0.1279  -0.0226   0.1257   2.6989   1.1949   2.5476   1.1528 0.1513126 1.660325 
1 1 1   37   13   28 f   6.2439   0.7279   0.4456   0.0884   0.4514   0.1197   0.4387   0.1310   6.3778   0.9384   6.1101   1.1129 0.2676511 1.455749 
1 1 1   37   13   29 o   2.7977   0.8463   0.0258   0.0871   0.0863   0.1224  -0.0363   0.1240   3.1229   1.2629   2.4726   1.1271 0.6502936 1.692659 
1 1 1   37   13   30 o   5.3750   0.8039   0.3399   0.0858   0.2478   0.1178   0.4438   0.1251   4.4652   1.2625   6.2847   0.9955 -1.819454 1.607800 
1 1 1   37   13   31 o   3.1311   0.8772   0.0912   0.0823   0.1160   0.1161   0.0662   0.1167   3.3050   1.2609   2.9572   1.2198 0.3478396 1.754376 
1 1 1   37   13   32 o   3.0243   0.8576   0.0794   0.0797   0.1025   0.1109   0.0547   0.1147   3.1792   1.2274   2.8693   1.1980 0.3099146 1.715194 
1 1 1   37   13   33 o   4.3117   0.8978   0.2318   0.0830   0.2082   0.1196   0.2538   0.1153   4.0876   1.3017   4.5358   1.2367 -0.4481869 1.795513 
1 1 1   37   13   34 o   3.3227   0.8357   0.0780   0.0858  -0.0845   0.1210   0.2423   0.1217   2.2478   1.0548   4.3976   1.2966 -2.149771 1.671419 
1 1 1   37   13   35 o   2.3329   0.7498  -0.0318   0.0765  -0.0276   0.1071  -0.0361   0.1093   2.3407   1.0613   2.3251   1.0593 0.1559210E-01 1.499546 
1 1 1   37   13   36 o   5.0431   0.7717   0.3010   0.0744   0.3137   0.0934   0.2790   0.1232   5.3527   0.8722   4.7334   1.2733 0.6193080 1.543374 
1 1 1   37   13   37 o   2.2256   0.7401  -0.0910   0.0821  -0.1222   0.1053  -0.0430   0.1309   1.9417   0.9330   2.5096   1.1490 -0.5678703 1.480101 
1 1 1   37   13   38 o   2.8761   0.8013   0.0714   0.0690   0.1014   0.0958   0.0392   0.0994   3.1050   1.1552   2.6472   1.1108 0.4577866 1.602624 
1 1 1   37   13   39 o   2.6998   0.7052   0.0548   0.0574   0.1289   0.0786  -0.0294   0.0838   3.3375   1.0546   2.0620   0.9363 1.275499 1.410304 
1 1 1   37   13   40 o   2.6226   0.6664   0.0680   0.0460   0.0940   0.0625   0.0373   0.0680   2.9101   0.9425   2.3351   0.9423 0.5750251 1.332767 
1 1 1   37   13   41 f   1.8550   0.5778  -0.0309   0.0463   0.0308   0.0617  -0.1109   0.0702   2.2072   0.8948   1.5027   0.7314 0.7045418 1.155673 
1 1 1   37   14    0 o   2.6294   1.1929   0.0471   0.1941   0.0471   0.1941   0.0471   0.1941   2.6294   1.6871   2.6294   1.6871 0.000000 0.000000 
1 1 1   37   14    1 f   4.7019   1.1867   0.2452   0.1417   0.2100   0.2016   0.2796   0.1992   4.4834   1.6740   4.9204   1.6825 -0.4370251 2.373376 
1 1 1   37   14    2 o   5.5416   1.2141   0.3776   0.1512   0.2907   0.2401   0.4347   0.1947   5.0418   1.8352   6.0413   1.5900 -0.9994440 2.428155 
1 1 1   37   14    3 o   3.9688   1.0900   0.0851   0.1417  -0.1284   0.2046   0.2818   0.1964   3.0090   1.4006   4.9286   1.6706 -1.919566 2.180032 
1 1 1   37   14    4 o   9.8862   0.7496   1.0444   0.1480   0.9827   0.2092   1.1063   0.2094   9.5741   1.0924   10.198   1.0268 -0.6240625 1.499238 
1 1 1   37   14    5 o   5.2306   1.2520   0.3080   0.1566   0.2129   0.2041   0.4442   0.2442   4.4975   1.6835   5.9636   1.8537 -1.466153 2.504080 
1 1 1   37   14    6 o   4.4182   1.1723   0.1903   0.1450   0.0916   0.2029   0.2935   0.2075   3.8345   1.5968   5.0019   1.7168 -1.167308 2.344607 
1 1 1   37   14    7 o   11.448   0.6194   1.3711   0.1416   1.4159   0.2079   1.3324   0.1932   11.610   0.8955   11.286   0.8561 0.3244333 1.238857 
1 1 1   37   14    8 o   7.6090   0.8834   0.6451   0.1308   0.6988   0.1831   0.5891   0.1869   8.0331   1.1394   7.1850   1.3503 0.8480339 1.766777 
1 1 1   37   14    9 o   11.018   0.5933   1.2684   0.1307   1.2250   0.1815   1.3151   0.1883   10.823   0.8385   11.213   0.8396 -0.3900251 1.186605 
1 1 1   37   14   10 o   13.392   0.4839   1.8525   0.1294   1.9119   0.1797   1.7885   0.1865   13.630   0.6592   13.154   0.7087 0.4761791 0.9678969 
1 1 1   37   14   11 o   3.3492   1.0229   0.0305   0.1253   0.0275   0.1756   0.0335   0.1787   3.3242   1.4381   3.3741   1.4551 -0.4986310E-01 2.045796 
1 1 1   37   14   12 o   6.2830   0.9837   0.4618   0.1204   0.4393   0.1670   0.4862   0.1738   6.1177   1.3953   6.4483   1.3871 -0.3305869 1.967421 
1 1 1   37   14   13 o   3.5279   1.0100   0.0686   0.1185   0.1853   0.1658  -0.0533   0.1694   4.1368   1.5231   2.9190   1.3270 1.217878 2.020047 
1 1 1   37   14   14 o   5.6115   1.0265   0.3843   0.1178   0.4519   0.1624   0.3092   0.1711   6.2012   1.3468   5.0218   1.5494 1.179402 2.052900 
1 1 1   37   14   15 o   5.5102   0.9510   0.3670   0.1141   0.5279   0.1576   0.1896   0.1654   6.8978   1.1420   4.1225   1.5208 2.775225 1.901900 
1 1 1   37   14   16 o   9.8288   0.5599   1.0208   0.1096   0.9103   0.1534   1.1361   0.1567   9.2602   0.8285   10.397   0.7534 -1.137203 1.119861 
1 1 1   37   14   17 o   8.0334   0.6783   0.7065   0.1077   0.8169   0.1518   0.5947   0.1528   8.7271   0.8698   7.3398   1.0409 1.387305 1.356511 
1 1 1   37   14   18 o   5.2615   0.9638   0.3417   0.1029   0.3852   0.1452   0.2978   0.1459   5.6410   1.3106   4.8819   1.4134 0.7590857 1.927533 
1 1 1   37   14   19 o   6.0610   0.8539   0.4351   0.0999   0.4029   0.1386   0.4698   0.1440   5.8023   1.2316   6.3197   1.1832 -0.5173588 1.707821 
1 1 1   37   14   20 o   9.1038   0.5229   0.8863   0.0947   0.9793   0.1330   0.7906   0.1348   9.6259   0.6906   8.5816   0.7854 1.044307 1.045848 
1 1 1   37   14   21 o   5.1698   0.8827   0.3309   0.0922   0.2413   0.1293   0.4236   0.1315   4.3582   1.3478   5.9815   1.1401 -1.623213 1.765348 
1 1 1   37   14   22 o   4.8538   0.9123   0.2946   0.0901   0.2977   0.1277   0.2915   0.1271   4.8804   1.2891   4.8271   1.2911 0.5332994E-01 1.824528 
1 1 1   37   14   23 o   5.8134   0.7595   0.3952   0.0852   0.4895   0.1207   0.3014   0.1204   6.6643   0.9054   4.9624   1.2198 1.701870 1.519078 
1 1 1   37   14   24 o   3.5367   0.9157   0.1433   0.0870   0.0939   0.1316   0.1816   0.1159   3.2206   1.3064   3.8528   1.2835 -0.6321940 1.831383 
1 1 1   37   14   25 f   4.4154   0.8164   0.2356   0.0778   0.3401   0.1108   0.1339   0.1092   5.4009   1.0635   3.4299   1.2389 1.970949 1.632750 
1 1 1   37   14   26 o   2.9549   0.8382   0.0750   0.0756   0.0860   0.1070   0.0641   0.1067   3.0352   1.1977   2.8747   1.1729 0.1605561 1.676329 
1 1 1   37   14   27 f   3.8743   0.8811   0.1810   0.0777   0.1536   0.1054   0.2135   0.1149   3.5995   1.2241   4.1491   1.2675 -0.5496023 1.762101 
1 1 1   37   14   28 o   4.7035   0.7675   0.2630   0.0715   0.2045   0.1008   0.3221   0.1014   4.1079   1.1702   5.2992   0.9934 -1.191329 1.535049 
1 1 1   37   14   29 o   4.1134   0.8252   0.2055   0.0726   0.1582   0.1036   0.2512   0.1019   3.6407   1.2134   4.5862   1.1188 -0.9454954 1.650490 
1 1 1   37   14   30 o   2.8142   0.8002   0.0613   0.0701   0.0927   0.0989   0.0296   0.0995   3.0438   1.1631   2.5846   1.0992 0.4592605 1.600366 
1 1 1   37   14   31 o   4.6159   0.6977   0.2437   0.0645   0.1580   0.0889   0.3390   0.0937   3.6496   1.1147   5.5821   0.8394 -1.932417 1.395435 
1 1 1   37   14   32 o   2.3724   0.7254   0.0009   0.0660   0.0517   0.0902  -0.0576   0.0969   2.6583   1.0803   2.0865   0.9683 0.5717468 1.450707 
1 1 1   37   14   33 o   2.3952   0.7214   0.0197   0.0610   0.0377   0.0851   0.0005   0.0876   2.5085   1.0386   2.2819   1.0014 0.2266166 1.442779 
1 1 1   37   14   34 o   3.8349   0.7171   0.1734   0.0575   0.1238   0.0827   0.2198   0.0800   3.2843   1.0839   4.3856   0.9393 -1.101295 1.434239 
1 1 1   37   14   35 f   3.0665   0.7064   0.1025   0.0531   0.1507   0.0733   0.0495   0.0769   3.6039   0.9881   2.5290   1.0098 1.074979 1.412821 
1 1 1   37   14   36 o   2.4236   0.6731   0.0434   0.0489   0.0719   0.0694   0.0153   0.0689   2.6851   0.9857   2.1620   0.9169 0.5231745 1.346241 
1 1 1   37   14   37 o   2.7891   0.6724   0.0824   0.0471   0.1136   0.0632   0.0437   0.0704   3.1603   0.9356   2.4178   0.9659 0.7424562 1.344737 
1 1 1   37   14   38 o   2.4404   0.6718   0.0495   0.0471   0.0557   0.0691   0.0442   0.0644   2.5170   0.9694   2.3638   0.9302 0.1531940 1.343515 
1 1 1   37   14   39 o   2.2690   0.6313   0.0381   0.0426   0.0551   0.0593   0.0200   0.0612   2.4330   0.9084   2.1050   0.8769 0.3280511 1.262548 
1 1 1   37   15    0 o   2.9597   1.2194   0.1339   0.1657   0.1339   0.1657   0.1339   0.1657   2.9597   1.7245   2.9597   1.7245 0.000000 0.000000 
1 1 1   37   15    1 o   3.4587   1.0280   0.0546   0.1220   0.1310   0.1810  -0.0091   0.1651   3.8574   1.5455   3.0600   1.3559 0.7974482 2.056017 
1 1 1   37   15    2 o   3.4233   1.0214   0.0566   0.1220  -0.0038   0.1791   0.1088   0.1666   3.1902   1.4130   3.6564   1.4754 -0.4662228 2.042849 
1 1 1   37   15    3 o   3.7845   1.0579   0.1263   0.1198   0.0800   0.1693   0.1727   0.1696   3.5119   1.4603   4.0570   1.5311 -0.5450678 2.115845 
1 1 1   37   15    4 f   5.7408   1.0587   0.4009   0.1241   0.4730   0.1765   0.3302   0.1747   6.2966   1.4330   5.1850   1.5588 1.111604 2.117392 
1 1 1   37   15    5 o   3.4390   1.0273   0.0432   0.1273   0.1458   0.1764  -0.0683   0.1839   3.9039   1.5385   2.9741   1.3617 0.9297485 2.054553 
1 1 1   37   15    6 o   8.1277   0.7508   0.7243   0.1206   0.6044   0.1700   0.8457   0.1711   7.3880   1.1506   8.8675   0.9650 -1.479540 1.501661 
1 1 1   37   15    7 o   3.0501   0.9678  -0.0308   0.1236   0.0303   0.1784  -0.0872   0.1714   3.3061   1.4401   2.7942   1.2934 0.5118766 1.935675 
1 1 1   37   15    8 o   11.219   0.5445   1.3233   0.1220   1.3137   0.1767   1.3320   0.1686   11.165   0.7915   11.273   0.7479 -0.1083841 1.088909 
1 1 1   37   15    9 o   3.2737   0.9982   0.0410   0.1193   0.0120   0.1692   0.0696   0.1682   3.1426   1.3851   3.4049   1.4377 -0.2623034 1.996346 
1 1 1   37   15   10 o   6.2440   0.9268   0.4677   0.1137   0.3726   0.1672   0.5493   0.1550   5.4614   1.4899   7.0265   1.1028 -1.565086 1.853623 
1 1 1   37   15   11 o   5.8870   0.9229   0.4148   0.1062   0.3457   0.1484   0.4876   0.1522   5.3104   1.3834   6.4636   1.2219 -1.153159 1.845749 
1 1 1   37   15   12 o   4.1190   1.0312   0.1991   0.1076   0.2546   0.1565   0.1493   0.1482   4.5086   1.4914   3.7295   1.4244 0.7791741 2.062304 
1 1 1   37   15   13 o   8.0237   0.6371   0.7005   0.1020   0.7303   0.1423   0.6688   0.1464   8.2253   0.8648   7.8221   0.9359 0.4031644 1.274275 
1 1 1   37   15   14 o   3.4622   0.9418   0.0986   0.1001  -0.0142   0.1393   0.2192   0.1440   2.7294   1.2253   4.1951   1.4307 -1.465788 1.883631 
1 1 1   37   15   15 o   10.709   0.4722   1.2051   0.1006   1.1841   0.1352   1.2311   0.1506   10.630   0.6360   10.788   0.6980 -0.1582022 0.9443133 
1 1 1   37   15   16 o   4.7214   0.9418   0.2826   0.0939   0.2343   0.1323   0.3316   0.1333   4.2888   1.3689   5.1541   1.2939 -0.8652153 1.883627 
1 1 1   37   15   17 o   3.1064   0.9080   0.0750   0.0924   0.0477   0.1303   0.1026   0.1310   2.9378   1.2538   3.2749   1.3136 -0.3371568 1.815948 
1 1 1   37   15   18 o   2.8902   0.8744   0.0427   0.0900   0.0328   0.1275   0.0526   0.1272   2.8363   1.2261   2.9441   1.2470 -0.1077814 1.748808 
1 1 1   37   15   19 o   7.5247   0.5655   0.6144   0.0843   0.7009   0.1189   0.5270   0.1196   8.1042   0.7335   6.9453   0.8608 1.158850 1.130920 
1 1 1   37   15   20 o   4.3907   0.8914   0.2394   0.0824   0.2370   0.1146   0.2419   0.1185   4.3754   1.2483   4.4060   1.2729 -0.3059101E-01 1.782887 
1 1 1   37   15   21 o   5.5738   0.7348   0.3562   0.0801   0.3272   0.1120   0.3867   0.1148   5.2684   1.0988   5.8792   0.9761 -0.6107478 1.469686 
1 1 1   37   15   22 o   4.0141   0.8702   0.1967   0.0773   0.2316   0.1102   0.1630   0.1085   4.3419   1.2196   3.6864   1.2416 0.6554842 1.740403 
1 1 1   37   15   23 o   2.8069   0.8308   0.0484   0.0789   0.0193   0.1180   0.0720   0.1061   2.6869   1.1708   2.9269   1.1789 -0.2400000 1.661505 
1 1 1   37   15   24 o   2.5806   0.7875   0.0181   0.0750   0.0449   0.1047  -0.0101   0.1074   2.7291   1.1425   2.4322   1.0843 0.2969122 1.575083 
1 1 1   37   15   25 o   9.4008   0.3869   0.9210   0.0724   0.8358   0.1040   1.0010   0.1008   8.9559   0.5803   9.8456   0.5119 -0.8896103 0.7738525 
1 1 1   37   15   26 o   4.1418   0.8783   0.2103   0.0779   0.2027   0.1029   0.2205   0.1193   4.0820   1.1888   4.2015   1.2932 -0.1195288 1.756628 
1 1 1   37   15   27 o   1.9087   0.6507  -0.1310   0.0741  -0.1485   0.1046  -0.1134   0.1050   1.8497   0.8980   1.9676   0.9420 -0.1179026 1.301446 
1 1 1   37   15   28 o   2.1479   0.7048  -0.0726   0.0735  -0.1257   0.1008  -0.0122   0.1075   1.8739   0.9034   2.4220   1.0821 -0.5480828 1.409608 
1 1 1   37   15   29 o   5.8213   0.5395   0.3631   0.0628   0.3471   0.0873   0.3802   0.0903   5.6862   0.7676   5.9564   0.7582 -0.2702236 1.078918 
1 1 1   37   15   30 o   2.9224   0.7403   0.0682   0.0621  -0.0160   0.0856   0.1615   0.0902   2.1594   0.9653   3.6854   1.1226 -1.526047 1.480523 
1 1 1   37   15   31 o   2.5361   0.7080   0.0285   0.0584  -0.0424   0.0804   0.1078   0.0850   1.9492   0.8959   3.1229   1.0966 -1.173633 1.416052 
1 1 1   37   15   32 o   2.4789   0.7015   0.0456   0.0530   0.0579   0.0740   0.0326   0.0759   2.5788   1.0013   2.3790   0.9828 0.1997676 1.403027 
1 1 1   37   15   33 o   2.2727   0.6582   0.0241   0.0492  -0.0090   0.0686   0.0591   0.0706   1.9828   0.8769   2.5626   0.9819 -0.5797553 1.316466 
1 1 1   37   15   34 o   3.8619   0.5987   0.1678   0.0461   0.1256   0.0661   0.2078   0.0644   3.3092   0.9494   4.4146   0.7297 -1.105447 1.197412 
1 1 1   37   15   35 o   2.1959   0.6258   0.0263   0.0439   0.0572   0.0612  -0.0064   0.0630   2.4702   0.9221   1.9215   0.8463 0.5487241 1.251589 
1 1 1   37   15   36 o   2.5447   0.6270   0.0651   0.0405   0.0905   0.0561   0.0373   0.0586   2.8528   0.8885   2.2366   0.8850 0.6161852 1.254037 
1 1 1   37   15   37 o   2.0889   0.6159   0.0178   0.0430   0.0310   0.0626   0.0061   0.0591   2.2194   0.9008   1.9584   0.8403 0.2610636 1.231835 
1 1 1   37   16    0 o   3.2663   1.2322   0.1860   0.1530   0.1860   0.1530   0.1860   0.1530   3.2663   1.7426   3.2663   1.7426 0.000000 0.000000 
1 1 1   37   16    1 o   3.1185   0.9318   0.0511   0.1019   0.1059   0.1450  -0.0024   0.1433   3.4124   1.3767   2.8247   1.2560 0.5877337 1.863551 
1 1 1   37   16    2 o   3.7753   1.0085   0.1591   0.1057   0.1189   0.1542   0.1946   0.1452   3.5316   1.4217   4.0190   1.4307 -0.4874012 2.016970 
1 1 1   37   16    3 o   3.8484   0.9995   0.1627   0.1049   0.0844   0.1460   0.2463   0.1509   3.2859   1.3606   4.4108   1.4645 -1.124937 1.998990 
1 1 1   37   16    4 o   2.9115   0.9042   0.0172   0.1015   0.0063   0.1446   0.0278   0.1426   2.8681   1.2701   2.9548   1.2872 -0.8673286E-01 1.808316 
1 1 1   37   16    5 o   5.6589   0.9126   0.3950   0.1015   0.4509   0.1403   0.3335   0.1470   6.1833   1.1766   5.1344   1.3953 1.048882 1.825149 
1 1 1   37   16    6 o   6.7752   0.7521   0.5220   0.0994   0.4659   0.1375   0.5834   0.1438   6.3152   1.1291   7.2352   0.9939 -0.9199777 1.504219 
1 1 1   37   16    7 o   5.0700   0.9862   0.3274   0.1033   0.3609   0.1489   0.2962   0.1435   5.3329   1.3840   4.8070   1.4052 0.5259123 1.972336 
1 1 1   37   16    8 o   2.8887   0.8993   0.0163   0.1015   0.0514   0.1437  -0.0188   0.1435   3.0542   1.3105   2.7231   1.2320 0.3310380 1.798667 
1 1 1   37   16    9 o   4.5207   0.9886   0.2633   0.0986   0.2869   0.1405   0.2404   0.1384   4.7158   1.3940   4.3256   1.4021 0.3902426 1.977142 
1 1 1   37   16   10 o   6.5040   0.8020   0.4946   0.1020   0.5319   0.1460   0.4590   0.1426   6.8224   1.0699   6.1855   1.1952 0.6368175 1.604084 
1 1 1   37   16   11 o   3.5163   0.9747   0.1281   0.1014   0.1788   0.1451   0.0797   0.1417   3.8419   1.4233   3.1907   1.3321 0.6511593 1.949401 
1 1 1   37   16   12 o   3.7012   0.9632   0.1561   0.0973   0.0882   0.1384   0.2225   0.1369   3.2229   1.3288   4.1795   1.3947 -0.9565809 1.926426 
1 1 1   37   16   13 o   4.0702   0.9516   0.2084   0.0949   0.1278   0.1423   0.2730   0.1273   3.4856   1.3793   4.6548   1.3113 -1.169188 1.903202 
1 1 1   37   16   14 o   5.4282   0.8172   0.3542   0.0860   0.3898   0.1195   0.3158   0.1240   5.7832   1.0731   5.0732   1.2328 0.7099571 1.634403 
1 1 1   37   16   15 o   3.1871   0.8679   0.0877   0.0844   0.1719   0.1178  -0.0010   0.1210   3.7671   1.2937   2.6071   1.1572 1.160086 1.735705 
1 1 1   37   16   16 o   3.6087   0.9044   0.1533   0.0839   0.1918   0.1122   0.1046   0.1262   3.9510   1.2608   3.2664   1.2970 0.6846089 1.808804 
1 1 1   37   16   17 o   4.3363   0.8623   0.2306   0.0780   0.2110   0.1092   0.2510   0.1116   4.1444   1.2299   4.5283   1.2090 -0.3838811 1.724637 
1 1 1   37   16   18 o   3.3768   0.8670   0.1254   0.0767   0.0896   0.1067   0.1638   0.1104   3.0596   1.1992   3.6940   1.2525 -0.6344078 1.734009 
1 1 1   37   16   19 o   5.8489   0.6395   0.3765   0.0746   0.3454   0.1038   0.4098   0.1075   5.5841   0.9292   6.1136   0.8789 -0.5295448 1.278961 
1 1 1   37   16   20 o   6.7831   0.5548   0.4965   0.0747   0.5684   0.1065   0.4268   0.1048   7.3008   0.7291   6.2654   0.8365 1.035442 1.109653 
1 1 1   37   16   21 o   4.3677   0.8076   0.2295   0.0719   0.2649   0.1023   0.1950   0.1011   4.7250   1.1016   4.0105   1.1813 0.7145267 1.615265 
1 1 1   37   16   22 o   6.7586   0.5645   0.4925   0.0763   0.5133   0.1102   0.4733   0.1056   6.8948   0.7995   6.6224   0.7973 0.2724457 1.129048 
1 1 1   37   16   23 o   2.8446   0.8132   0.0354   0.0770  -0.0482   0.1037   0.1383   0.1150   2.2086   1.0160   3.4805   1.2700 -1.271888 1.626396 
1 1 1   37   16   24 o   3.0107   0.8462   0.0813   0.0768   0.1003   0.1059   0.0602   0.1115   3.1392   1.2025   2.8822   1.1908 0.2569318 1.692368 
1 1 1   37   16   25 o   3.1814   0.8435   0.1010   0.0725   0.0697   0.0950   0.1447   0.1121   2.8356   1.1253   3.5272   1.2570 -0.6915464 1.687074 
1 1 1   37   16   26 o   2.5609   0.7604   0.0343   0.0660   0.0436   0.0920   0.0244   0.0947   2.6151   1.0813   2.5066   1.0695 0.1085598 1.520811 
1 1 1   37   16   27 o   3.2958   0.7673   0.1233   0.0595   0.1530   0.0851   0.0948   0.0833   3.6016   1.0888   2.9900   1.0815 0.6115673 1.534627 
1 1 1   37   16   28 o   2.7847   0.7286   0.0773   0.0539   0.0698   0.0750   0.0854   0.0774   2.7002   1.0183   2.8692   1.0423 -0.1690018 1.457222 
1 1 1   37   16   29 o   2.9751   0.6860   0.0918   0.0514   0.1515   0.0722   0.0305   0.0732   3.6173   0.9759   2.3329   0.9644 1.284392 1.372033 
1 1 1   37   16   30 o   2.4361   0.6748   0.0451   0.0492   0.0722   0.0681   0.0157   0.0711   2.6809   0.9775   2.1913   0.9305 0.4896119 1.349555 
1 1 1   37   16   31 o   2.3998   0.6665   0.0451   0.0470   0.0340   0.0649   0.0575   0.0681   2.2720   0.9190   2.5275   0.9656 -0.2555027 1.333034 
1 1 1   37   16   32 o   2.0257   0.6169   0.0051   0.0455   0.0160   0.0637  -0.0063   0.0649   2.1022   0.8860   1.9492   0.8586 0.1530132 1.233769 
1 1 1   37   16   33 o   2.6582   0.6562   0.0736   0.0431   0.0638   0.0613   0.0833   0.0607   2.5454   0.9275   2.7709   0.9285 -0.2255523 1.312393 
1 1 1   37   16   34 o   4.1111   0.4890   0.1853   0.0381   0.2395   0.0538   0.1308   0.0539   4.8011   0.5607   3.4211   0.8014 1.379942 0.9780837 
1 1 1   37   17    0 o   1.6389   0.8059  -0.0740   0.1259  -0.0740   0.1259  -0.0740   0.1259   1.6389   1.1397   1.6389   1.1397 0.000000 0.000000 
1 1 1   37   17    1 o   3.4745   0.9346   0.1303   0.0906   0.0963   0.1250   0.1680   0.1315   3.2038   1.2839   3.7452   1.3586 -0.5413353 1.869281 
1 1 1   37   17    2 o   5.3190   0.8548   0.3393   0.0900   0.4538   0.1340   0.2454   0.1214   6.2107   1.1200   4.4272   1.2915 1.783424 1.709506 
1 1 1   37   17    3 f   6.7570   0.6549   0.5049   0.0885   0.4847   0.1229   0.5265   0.1275   6.6157   0.9285   6.8983   0.9238 -0.2826762 1.309790 
1 1 1   37   17    4 o   3.2515   0.9067   0.1049   0.0867   0.1028   0.1233   0.1070   0.1219   3.2407   1.2835   3.2623   1.2811 -0.2158976E-01 1.813432 
1 1 1   37   17    5 f   3.4738   0.9163   0.1316   0.0882   0.1831   0.1222   0.0757   0.1273   3.8631   1.3180   3.0844   1.2734 0.7787890 1.832640 
1 1 1   37   17    6 o   3.5410   0.9113   0.1402   0.0868   0.1974   0.1213   0.0801   0.1242   3.9889   1.3128   3.0931   1.2641 0.8957517 1.822531 
1 1 1   37   17    7 o   8.4837   0.4955   0.7672   0.0836   0.8358   0.1166   0.6945   0.1200   8.9075   0.6543   8.0600   0.7442 0.8475294 0.9909258 
1 1 1   37   17    8 o   2.8216   0.8492   0.0416   0.0842   0.0536   0.1169   0.0287   0.1214   2.8774   1.2059   2.7659   1.1960 0.1114843 1.698400 
1 1 1   37   17    9 o   3.4439   0.8724   0.1249   0.0821   0.2074   0.1156   0.0411   0.1165   4.0896   1.2763   2.7982   1.1897 1.291367 1.744761 
1 1 1   37   17   10 o   6.5232   0.6398   0.4697   0.0833   0.4404   0.1186   0.4982   0.1170   6.2971   0.9414   6.7493   0.8666 -0.4521580 1.279568 
1 1 1   37   17   11 o   3.9184   0.8132   0.1681   0.0818   0.0148   0.1154   0.3227   0.1159   2.6406   1.1540   5.1963   1.1459 -2.555699 1.626341 
1 1 1   37   17   12 o   2.8357   0.8314   0.0420   0.0809  -0.0247   0.1143   0.1089   0.1144   2.4288   1.0991   3.2425   1.2476 -0.8136866 1.662745 
1 1 1   37   17   13 o   2.3779   0.7644  -0.0386   0.0809   0.0043   0.1118  -0.0858   0.1174   2.5516   1.1251   2.2042   1.0351 0.3474441 1.528825 
1 1 1   37   17   14 o   2.1970   0.7339  -0.0997   0.0857  -0.1012   0.1211  -0.0983   0.1214   2.1909   1.0359   2.2032   1.0398 -0.1232648E-01 1.467743 
1 1 1   37   17   15 o   2.3907   0.7729  -0.0564   0.0844   0.0179   0.1222  -0.1240   0.1166   2.7156   1.1873   2.0658   0.9899 0.6498878 1.545846 
1 1 1   37   17   16 o   3.1566   0.8761   0.0955   0.0813   0.1196   0.1169   0.0730   0.1130   3.3361   1.2675   2.9770   1.2097 0.3591282 1.752138 
1 1 1   37   17   17 o   6.0974   0.6072   0.4072   0.0737   0.4285   0.1018   0.3838   0.1069   6.2940   0.8091   5.9008   0.9057 0.3931909 1.214489 
1 1 1   37   17   18 o   2.2452   0.7288  -0.0462   0.0750  -0.0205   0.1036  -0.0746   0.1087   2.3389   1.0530   2.1515   1.0078 0.1874239 1.457588 
1 1 1   37   17   19 o   2.4086   0.7621  -0.0174   0.0763   0.0146   0.1067  -0.0510   0.1092   2.5599   1.1143   2.2572   1.0401 0.3027186 1.524297 
1 1 1   37   17   20 o   3.1121   0.8420   0.0970   0.0738   0.1197   0.1033   0.0732   0.1056   3.2916   1.2032   2.9326   1.1782 0.3590486 1.684042 
1 1 1   37   17   21 o   3.9852   0.8215   0.1926   0.0700   0.2144   0.0963   0.1682   0.1019   4.2317   1.1197   3.7388   1.2024 0.4929478 1.643066 
1 1 1   37   17   22 o   3.8337   0.7911   0.1766   0.0660   0.2152   0.0909   0.1334   0.0961   4.2684   1.0665   3.3990   1.1686 0.8694642 1.582122 
1 1 1   37   17   23 o   2.2896   0.6988  -0.0061   0.0614  -0.0650   0.0859   0.0552   0.0876   1.9135   0.8963   2.6657   1.0724 -0.7522265 1.397602 
1 1 1   37   17   24 o   2.2737   0.6830   0.0006   0.0571  -0.0558   0.0791   0.0622   0.0826   1.8635   0.8687   2.6838   1.0543 -0.8202671 1.366071 
1 1 1   37   17   25 o   2.2490   0.6655   0.0064   0.0536  -0.0488   0.0749   0.0644   0.0767   1.8386   0.8525   2.6594   1.0222 -0.8207402 1.331015 
1 1 1   37   17   26 o   2.9129   0.7035   0.0866   0.0515   0.0436   0.0711   0.1341   0.0748   2.4242   0.9699   3.4017   1.0194 -0.9775398 1.407066 
1 1 1   37   17   27 o   2.9732   0.6722   0.0922   0.0486   0.0401   0.0673   0.1488   0.0701   2.3549   0.9429   3.5915   0.9584 -1.236658 1.344442 
1 1 1   37   17   28 o   2.1578   0.6442   0.0157   0.0478   0.0025   0.0664   0.0299   0.0690   2.0333   0.8821   2.2823   0.9390 -0.2489741 1.288327 
1 1 1   37   17   29 o   2.7996   0.6604   0.0836   0.0446   0.1116   0.0628   0.0550   0.0634   3.1345   0.9336   2.4647   0.9342 0.6697929 1.320721 
1 1 1   37   17   30 o   2.1758   0.6245   0.0285   0.0427   0.0416   0.0599   0.0150   0.0610   2.2925   0.8985   2.0592   0.8676 0.2333148 1.248955 
1 1 1   37   17   31 o   2.1442   0.6146   0.0285   0.0411   0.0299   0.0571   0.0270   0.0592   2.1464   0.8648   2.1421   0.8735 0.4212141E-02 1.229211 
1 1 1   37   17   32 o   4.2543   0.7703   0.2094   0.0644   0.1889   0.0816   0.2433   0.1048   4.0215   1.0139   4.4871   1.1600 -0.4656301 1.540644 
1 1 1   37   18    0 o   6.2359   0.6276   0.4201   0.1074   0.4201   0.1074   0.4201   0.1074   6.2359   0.8876   6.2359   0.8876 0.000000 0.000000 
1 1 1   37   18    1 o   5.4396   0.7115   0.3379   0.0756   0.3706   0.1067   0.3050   0.1071   5.7889   0.9216   5.0903   1.0843 0.6985540 1.423066 
1 1 1   37   18    2 o   2.5448   0.7977  -0.0014   0.0808  -0.0097   0.1140   0.0070   0.1145   2.4985   1.1154   2.5910   1.1408 -0.9245682E-01 1.595453 
1 1 1   37   18    3 o   4.5359   0.8186   0.2484   0.0745   0.2507   0.1057   0.2460   0.1051   4.5581   1.1566   4.5137   1.1587 0.4441214E-01 1.637169 
1 1 1   37   18    4 o   7.1826   0.5183   0.5506   0.0744   0.5336   0.1052   0.5675   0.1052   7.0647   0.7449   7.3006   0.7208 -0.2359624 1.036519 
1 1 1   37   18    5 o   3.1325   0.8580   0.0978   0.0767   0.0943   0.1068   0.1015   0.1103   3.0966   1.2026   3.1683   1.2240 -0.7167840E-01 1.715952 
1 1 1   37   18    6 o   3.0670   0.8111   0.0727   0.0749   0.1760   0.1073  -0.0254   0.1046   3.8085   1.2349   2.3255   1.0520 1.482980 1.622290 
1 1 1   37   18    7 o   5.0626   0.7574   0.3015   0.0744   0.3340   0.1048   0.2684   0.1056   5.3869   1.0101   4.7384   1.1289 0.6484985 1.514825 
1 1 1   37   18    8 f   2.4866   0.7756  -0.0005   0.0758   0.0245   0.1070  -0.0257   0.1073   2.6208   1.1280   2.3525   1.0647 0.2682950 1.551118 
1 1 1   37   18    9 o   4.4800   0.8311   0.2443   0.0765   0.1959   0.1082   0.2926   0.1081   3.9978   1.2319   4.9623   1.1159 -0.9645090 1.662213 
1 1 1   37   18   10 o   3.2394   0.8605   0.1095   0.0771   0.1447   0.1083   0.0733   0.1098   3.5198   1.2373   2.9591   1.1962 0.5607255 1.721033 
1 1 1   37   18   11 o   5.0070   0.7734   0.2960   0.0754   0.2689   0.1059   0.3238   0.1073   4.7417   1.1309   5.2724   1.0553 -0.5307417 1.546762 
1 1 1   37   18   12 o   7.6941   0.4677   0.6244   0.0720   0.6282   0.1009   0.6204   0.1027   7.7230   0.6531   7.6651   0.6696 0.5794144E-01 0.9354236 
1 1 1   37   18   13 o   2.8098   0.8340   0.0317   0.0822  -0.0343   0.1128   0.1064   0.1200   2.3701   1.0789   3.2494   1.2720 -0.8792946 1.667972 
1 1 1   37   18   14 o   2.7592   0.8304   0.0348   0.0804   0.0663   0.1182   0.0076   0.1098   2.9678   1.2263   2.5506   1.1201 0.4172087 1.660808 
1 1 1   37   18   15 o   2.5088   0.7799   0.0050   0.0755  -0.0006   0.1052   0.0109   0.1085   2.4611   1.0874   2.5565   1.1182 -0.9538412E-01 1.559701 
1 1 1   37   18   16 o   4.5801   0.8386   0.2604   0.0784   0.3006   0.1045   0.2087   0.1186   5.0666   1.0651   4.0937   1.2955 0.9728727 1.677122 
1 1 1   37   18   17 o   3.4600   0.8703   0.1379   0.0759   0.1489   0.1052   0.1260   0.1098   3.5557   1.2223   3.3643   1.2392 0.1913774 1.740565 
1 1 1   37   18   18 o   2.7210   0.7859   0.0532   0.0678   0.0411   0.0945   0.0661   0.0973   2.6182   1.0899   2.8238   1.1326 -0.2056148 1.571836 
1 1 1   37   18   19 o   2.5698   0.7500   0.0408   0.0628   0.0257   0.0888   0.0561   0.0889   2.4568   1.0413   2.6829   1.0798 -0.2260559 1.500051 
1 1 1   37   18   20 o   5.0129   0.5506   0.2701   0.0552   0.2559   0.0769   0.2851   0.0792   4.8727   0.7888   5.1531   0.7685 -0.2803926 1.101300 
1 1 1   37   18   21 o   2.2732   0.6837   0.0063   0.0569  -0.0438   0.0816   0.0539   0.0795   1.9573   0.9007   2.5890   1.0289 -0.6317021 1.367428 
1 1 1   37   18   22 o   5.3481   0.4637   0.3014   0.0496   0.3052   0.0700   0.2975   0.0703   5.3849   0.6497   5.3113   0.6619 0.7364225E-01 0.9274847 
1 1 1   37   18   23 f   4.3338   0.5825   0.2082   0.0486   0.1940   0.0667   0.2242   0.0709   4.1718   0.8290   4.4957   0.8186 -0.3238988 1.165014 
1 1 1   37   18   24 o   2.2734   0.6646   0.0251   0.0497   0.0036   0.0690   0.0484   0.0717   2.0749   0.8994   2.4719   0.9787 -0.3970032 1.329240 
1 1 1   37   18   25 o   1.9949   0.6064  -0.0179   0.0473  -0.0788   0.0656   0.0478   0.0682   1.5553   0.7446   2.4344   0.9574 -0.8790920 1.212849 
1 1 1   37   18   26 o   4.5075   0.4639   0.2142   0.0417   0.2285   0.0592   0.2001   0.0589   4.6646   0.6342   4.3505   0.6771 0.3140593 0.9277627 
1 1 1   37   18   27 o   3.0108   0.6434   0.1022   0.0421   0.1094   0.0592   0.0948   0.0597   3.1081   0.9009   2.9134   0.9187 0.1946437 1.286717 
1 1 1   37   18   28 o   2.8446   0.6148   0.0894   0.0398   0.1190   0.0551   0.0571   0.0574   3.2488   0.8412   2.4404   0.8967 0.8084278 1.229510 
1 1 1   37   19    0 o   2.6242   0.9920   0.1149   0.0994   0.1149   0.0994   0.1149   0.0994   2.6242   1.4030   2.6242   1.4030 0.000000 0.000000 
1 1 1   37   19    1 o   2.9330   0.8377   0.0689   0.0756   0.0471   0.1012   0.0966   0.1139   2.7162   1.1292   3.1499   1.2378 -0.4337792 1.675488 
1 1 1   37   19    2 o   3.5847   0.8493   0.1516   0.0716   0.1639   0.1055   0.1410   0.0975   3.6953   1.2244   3.4741   1.1772 0.2211494 1.698540 
1 1 1   37   19    3 o   2.3132   0.7358  -0.0228   0.0718  -0.0014   0.1029  -0.0431   0.1002   2.4339   1.0754   2.1925   1.0044 0.2413697 1.471544 
1 1 1   37   19    4 o   2.8185   0.8015   0.0578   0.0714   0.0097   0.1015   0.1048   0.1005   2.4827   1.0838   3.1542   1.1809 -0.6714332 1.602904 
1 1 1   37   19    5 o   4.2700   0.8171   0.2207   0.0715   0.2283   0.0984   0.2121   0.1041   4.3681   1.1205   4.1720   1.1897 0.1961479 1.634286 
1 1 1   37   19    6 o   3.9287   0.8322   0.1852   0.0715   0.1468   0.0994   0.2266   0.1031   3.5317   1.1883   4.3256   1.1653 -0.7939594 1.664358 
1 1 1   37   19    7 o   2.2772   0.7295  -0.0295   0.0721  -0.0160   0.1001  -0.0440   0.1039   2.3244   1.0411   2.2300   1.0220 0.9441090E-01 1.458956 
1 1 1   37   19    8 f   3.8730   0.8282   0.1798   0.0723   0.2369   0.1019   0.1218   0.1027   4.4381   1.1413   3.3079   1.2004 1.130125 1.656333 
1 1 1   37   19    9 o   2.5460   0.7690   0.0207   0.0707   0.0556   0.0982  -0.0168   0.1020   2.7520   1.1244   2.3400   1.0494 0.4119973 1.538018 
1 1 1   37   19   10 f   3.4536   0.7832   0.1332   0.0682   0.2133   0.0938   0.0432   0.0994   4.2323   1.0989   2.6750   1.1162 1.557307 1.566344 
1 1 1   37   19   11 o   2.3696   0.7384  -0.0029   0.0683  -0.0231   0.0943   0.0193   0.0991   2.2228   1.0026   2.5164   1.0843 -0.2936220 1.476811 
1 1 1   37   19   12 o   2.1563   0.6920  -0.0346   0.0658  -0.0012   0.0904  -0.0722   0.0958   2.3028   1.0138   2.0098   0.9423 0.2929671 1.384095 
1 1 1   37   19   13 o   3.6661   0.7755   0.1595   0.0614   0.1714   0.0843   0.1460   0.0896   3.8102   1.0653   3.5219   1.1273 0.2882562 1.551021 
1 1 1   37   19   14 o   2.7452   0.7563   0.0644   0.0607   0.0366   0.0849   0.0934   0.0868   2.4987   1.0363   2.9917   1.1019 -0.4930379 1.512638 
1 1 1   37   19   15 o   3.7898   0.7354   0.1705   0.0594   0.2166   0.0818   0.1191   0.0863   4.3381   0.9677   3.2415   1.1075 1.096655 1.470733 
1 1 1   37   19   16 o   2.2468   0.6915   0.0048   0.0578   0.0006   0.0781   0.0100   0.0860   2.1704   0.9491   2.3233   1.0059 -0.1529613 1.382927 
1 1 1   37   19   17 o   3.2511   0.7392   0.1205   0.0565   0.1566   0.0776   0.0796   0.0825   3.6611   1.0215   2.8410   1.0687 0.8201051 1.478344 
1 1 1   37   19   18 o   3.2932   0.7259   0.1219   0.0541   0.0878   0.0739   0.1612   0.0793   2.8767   1.0211   3.7096   1.0321 -0.8329456 1.451797 
1 1 1   37   19   19 o   3.1284   0.7100   0.1090   0.0519   0.0738   0.0732   0.1446   0.0735   2.7284   1.0106   3.5285   0.9975 -0.8000758 1.419912 
1 1 1   37   19   20 o   1.6952   0.5696  -0.0875   0.0533  -0.1294   0.0745  -0.0435   0.0763   1.5046   0.7365   1.8859   0.8690 -0.3812536 1.139131 
1 1 1   37   19   21 o   2.2603   0.6507   0.0150   0.0501  -0.0421   0.0706   0.0731   0.0712   1.8111   0.8351   2.7096   0.9981 -0.8984292 1.301390 
1 1 1   37   19   22 o   2.3514   0.6689   0.0383   0.0482   0.0491   0.0691   0.0280   0.0674   2.4549   0.9645   2.2479   0.9270 0.2069557 1.337710 
1 1 1   37   19   23 o   3.0662   0.6493   0.1038   0.0445   0.0683   0.0615   0.1427   0.0643   2.5970   0.9307   3.5354   0.9057 -0.9383759 1.298644 
1 1 1   37   19   24 o   3.1748   0.6257   0.1137   0.0416   0.0933   0.0580   0.1355   0.0597   2.8914   0.9040   3.4582   0.8652 -0.5667143 1.251320 
1 1 1   37   19   25 o   1.9562   0.5983  -0.0003   0.0435  -0.0205   0.0613   0.0203   0.0618   1.7978   0.8098   2.1146   0.8809 -0.3167698 1.196529 
1 1 1   37   20    0 o   3.9178   1.0395   0.2249   0.1071   0.2249   0.1071   0.2249   0.1071   3.9178   1.4700   3.9178   1.4700 0.000000 0.000000 
1 1 1   37   20    1 o   4.6524   0.7693   0.2558   0.0704   0.2427   0.0978   0.2698   0.1013   4.5237   1.0915   4.7812   1.0843 -0.2575002 1.538547 
1 1 1   37   20    2 o   2.0222   0.6821  -0.1217   0.0774  -0.0601   0.1117  -0.1786   0.1073   2.2456   1.0412   1.7987   0.8813 0.4468963 1.364123 
1 1 1   37   20    3 o   4.0308   0.8263   0.1985   0.0737   0.2563   0.1010   0.1328   0.1078   4.6445   1.1026   3.4171   1.2311 1.227397 1.652641 
1 1 1   37   20    4 f   4.2520   0.7137   0.2047   0.0663   0.3321   0.0968   0.0922   0.0910   5.5029   0.8799   3.0011   1.1240 2.501781 1.427380 
1 1 1   37   20    5 o   2.9078   0.7703   0.0805   0.0624   0.1201   0.0881   0.0406   0.0883   3.2549   1.1188   2.5606   1.0591 0.6943390 1.540601 
1 1 1   37   20    6 o   2.4218   0.7300   0.0186   0.0625  -0.0039   0.0860   0.0437   0.0910   2.2366   0.9864   2.6070   1.0764 -0.3703527 1.460017 
1 1 1   37   20    7 o   5.5377   0.5025   0.3261   0.0556   0.3320   0.0777   0.3199   0.0796   5.5967   0.6940   5.4787   0.7268 0.1180048 1.004906 
1 1 1   37   20    8 o   3.2733   0.7520   0.1223   0.0567   0.1043   0.0789   0.1414   0.0815   3.0694   1.0581   3.4772   1.0689 -0.4077525 1.504061 
1 1 1   37   20    9 o   2.1936   0.6840  -0.0158   0.0602  -0.0609   0.0836   0.0327   0.0867   1.9008   0.8888   2.4863   1.0400 -0.5855154 1.368067 
1 1 1   37   20   10 o   4.1311   0.6901   0.1970   0.0562   0.1833   0.0783   0.2117   0.0807   3.9730   0.9881   4.2891   0.9638 -0.3161347 1.380294 
1 1 1   37   20   11 o   2.4021   0.7123   0.0280   0.0576   0.0257   0.0793   0.0306   0.0839   2.3602   0.9915   2.4440   1.0229 -0.8381295E-01 1.424557 
1 1 1   37   20   12 o   2.2569   0.6839   0.0078   0.0564   0.0413   0.0794  -0.0265   0.0802   2.4828   1.0122   2.0310   0.9198 0.4517772 1.367727 
1 1 1   37   20   13 o   3.8775   0.6738   0.1742   0.0523   0.2002   0.0730   0.1468   0.0748   4.2028   0.8955   3.5522   1.0072 0.6506338 1.347676 
1 1 1   37   20   14 o   5.0372   0.5281   0.2812   0.0501   0.3383   0.0686   0.2158   0.0734   5.6890   0.6025   4.3855   0.8675 1.303515 1.056270 
1 1 1   37   20   15 o   2.1109   0.6368  -0.0106   0.0512   0.0549   0.0736  -0.0721   0.0713   2.5470   0.9963   1.6747   0.7933 0.8723125 1.273572 
1 1 1   37   20   16 o   2.6428   0.6905   0.0685   0.0482   0.0670   0.0675   0.0700   0.0690   2.6224   0.9709   2.6632   0.9822 -0.4081988E-01 1.381096 
1 1 1   37   20   17 o   2.3284   0.6552   0.0382   0.0464   0.0573   0.0650   0.0185   0.0663   2.5019   0.9470   2.1548   0.9058 0.3471458 1.310437 
1 1 1   37   20   18 f   1.8754   0.5927  -0.0340   0.0471  -0.0800   0.0635   0.0223   0.0703   1.5166   0.7277   2.2341   0.9357 -0.7175562 1.185380 
1 1 1   37   20   19 o   4.8431   0.4785   0.2580   0.0434   0.1952   0.0640   0.3117   0.0592   4.2022   0.7906   5.4840   0.5393 -1.281870 0.9570580 
1 1 1   37   20   20 o   4.1606   0.5068   0.1869   0.0412   0.1735   0.0586   0.1999   0.0579   3.9680   0.7651   4.3532   0.6647 -0.3852527 1.013509 
1 1 1   37   20   21 o   1.9194   0.6379  -0.0724   0.0625  -0.0606   0.0910  -0.0830   0.0860   2.0006   0.9324   1.8383   0.8708 0.1622322 1.275773 
1 1 1   37   21    0 o   1.4073   0.6836  -0.0375   0.0836  -0.0375   0.0836  -0.0375   0.0836   1.4073   0.9667   1.4073   0.9667 0.000000 0.000000 
1 1 1   37   21    1 o   2.1037   0.6606  -0.0113   0.0558  -0.0124   0.0809  -0.0103   0.0770   2.1217   0.9435   2.0857   0.9248 0.3601122E-01 1.321130 
1 1 1   37   21    2 o   1.8820   0.6181  -0.0555   0.0564  -0.0402   0.0823  -0.0691   0.0775   1.9854   0.9097   1.7786   0.8369 0.2067875 1.236147 
1 1 1   37   21    3 o   2.3591   0.6825   0.0270   0.0532   0.0662   0.0755  -0.0116   0.0749   2.6686   1.0174   2.0497   0.9100 0.6188865 1.364987 
1 1 1   37   21    4 o   4.0640   0.6711   0.1890   0.0534   0.1813   0.0719   0.1985   0.0797   3.9846   0.9206   4.1434   0.9767 -0.1587248 1.342178 
1 1 1   37   21    5 o   5.3539   0.4793   0.3028   0.0513   0.2985   0.0705   0.3077   0.0746   5.3199   0.6628   5.3879   0.6925 -0.6801414E-01 0.9585639 
1 1 1   37   21    6 o   2.5605   0.7130   0.0531   0.0540   0.0383   0.0761   0.0681   0.0767   2.4264   0.9905   2.6946   1.0258 -0.2682183 1.425926 
1 1 1   37   21    7 o   2.4786   0.7027   0.0443   0.0533   0.0286   0.0742   0.0610   0.0766   2.3289   0.9675   2.6282   1.0192 -0.2992511 1.405308 
1 1 1   37   21    8 o   5.2455   0.4966   0.2919   0.0519   0.3238   0.0745   0.2618   0.0724   5.5363   0.6730   4.9547   0.7303 0.5816321 0.9931470 
1 1 1   37   21    9 f   2.4110   0.6848   0.0300   0.0531  -0.0165   0.0734   0.0810   0.0770   1.9993   0.8937   2.8228   1.0380 -0.8235304 1.369676 
1 1 1   37   21   10 o   2.3736   0.6829   0.0299   0.0527   0.0676   0.0747  -0.0076   0.0745   2.6769   1.0142   2.0703   0.9148 0.6066010 1.365841 
1 1 1   37   21   11 o   2.0276   0.6345  -0.0119   0.0513   0.0089   0.0734  -0.0319   0.0718   2.1692   0.9339   1.8861   0.8592 0.2831290 1.269022 
1 1 1   37   21   12 o   2.0479   0.6241  -0.0028   0.0483   0.0342   0.0676  -0.0412   0.0690   2.3038   0.9358   1.7919   0.8261 0.5119386 1.248251 
1 1 1   37   21   13 o   3.0411   0.6602   0.1031   0.0454   0.1352   0.0642   0.0711   0.0641   3.4374   0.9172   2.6449   0.9498 0.7925160 1.320422 
1 1 1   37   21   14 o   3.6106   0.6085   0.1486   0.0440   0.1856   0.0618   0.1107   0.0626   4.0990   0.7825   3.1222   0.9320 0.9767883 1.216924 
1 1 1   37   21   15 o   2.2271   0.6273   0.0150   0.0468  -0.0467   0.0656   0.0787   0.0667   1.7108   0.7951   2.7434   0.9704 -1.032619 1.254570 
1 1 1   37   22    0 f   2.1803   0.7818   0.0757   0.0595   0.0757   0.0595   0.0757   0.0595   2.1803   1.1057   2.1803   1.1057 0.000000 0.000000 
1 1 1   37   22    1 o   4.8122   0.4144   0.2415   0.0399   0.2434   0.0571   0.2396   0.0558   4.8292   0.5907   4.7952   0.5814 0.3399420E-01 0.8288510 
1 1 1   37   22    2 o   3.2140   0.6660   0.1176   0.0463   0.0933   0.0654   0.1419   0.0654   2.9077   0.9642   3.5202   0.9191 -0.6124628 1.332087 
1 1 1   37   22    3 o   2.4245   0.6650   0.0496   0.0462   0.0500   0.0652   0.0492   0.0653   2.4283   0.9406   2.4207   0.9404 0.7524729E-02 1.330092 
1 1 1   37   22    4 o   2.7150   0.6698   0.0756   0.0460   0.0464   0.0658   0.1037   0.0644   2.3976   0.9411   3.0324   0.9534 -0.6348300 1.339676 
1 1 1   37   22    5 o   3.3703   0.6808   0.1311   0.0484   0.1436   0.0669   0.1174   0.0701   3.5375   0.9323   3.2031   0.9924 0.3343761 1.361644 
1 1 1   38    1    0 o   4.7521   2.1739   0.0376   0.6651   0.0376   0.6651   0.0376   0.6651   4.7521   3.0744   4.7521   3.0744 0.000000 0.000000 
1 1 1   38    1    1 o   21.756   1.0627   4.7709   0.4622   4.9288   0.6634   4.6219   0.6444   22.105   1.5005   21.406   1.5051 0.6998253 2.125333 
1 1 1   38    1    2 o   13.915   1.6527   2.0038   0.4503   2.1167   0.6449   1.8964   0.6290   14.410   2.2376   13.421   2.4329 0.9889936 3.305440 
1 1 1   38    1    3 o   23.807   0.9969   5.7071   0.4744   5.9340   0.6817   5.4940   0.6607   24.266   1.4047   23.348   1.4150 0.9183979 1.993778 
1 1 1   38    1    4 o   7.3948   2.1377   0.2183   0.4978   0.3661   0.7592   0.1068   0.6594   7.9509   3.1733   6.8386   2.8652 1.112319 4.275397 
1 1 1   38    1    5 o   43.580   0.6404   19.047   0.5581   18.614   0.7795   19.503   0.7994   43.072   0.9049   44.088   0.9066 -1.015667 1.280891 
1 1 1   38    1    6 o   36.600   0.7040   13.442   0.5151   12.913   0.7188   14.001   0.7385   35.859   1.0023   37.341   0.9888 -1.481602 1.407987 
1 1 1   38    1    7 o   34.293   0.7468   11.768   0.5106   11.244   0.6895   12.405   0.7596   33.454   1.0305   35.131   1.0812 -1.676769 1.493607 
1 1 1   38    1    8 f   33.228   0.7339   11.102   0.4874   11.572   0.6876   10.627   0.6908   33.939   1.0130   32.517   1.0623 1.422630 1.467866 
1 1 1   38    1    9 o   7.8500   1.9800   0.4748   0.4205   0.0591   0.5887   0.9079   0.6009   6.3582   2.6876   9.3417   2.9084 -2.983523 3.960026 
1 1 1   38    1   10 o   9.5269   2.0385   0.9533   0.4235   1.0783   0.5961   0.8259   0.6018   10.047   2.8404   9.0070   2.9247 1.039921 4.076998 
1 1 1   38    1   11 o   31.844   0.7999   10.240   0.5075   11.113   0.7110   9.3343   0.7245   33.242   1.0695   30.445   1.1899 2.796873 1.599857 
1 1 1   38    1   12 f   25.442   0.9261   6.4961   0.4693   5.7336   0.6410   7.3770   0.6890   23.835   1.3448   27.049   1.2737 -3.213766 1.852197 
1 1 1   38    1   13 o   42.986   0.6421   18.558   0.5513   18.550   0.7600   18.567   0.8008   42.981   0.8842   42.991   0.9314 -0.1017761E-01 1.284197 
1 1 1   38    1   14 o   17.961   1.1575   3.3165   0.4097   3.8509   0.5693   2.7425   0.5900   19.509   1.4590   16.414   1.7974 3.094923 2.314988 
1 1 1   38    1   15 o   12.477   1.6683   1.6526   0.4008   1.5440   0.5543   1.7715   0.5801   12.033   2.3883   12.921   2.3301 -0.8882732 3.336652 
1 1 1   38    1   16 o   29.620   0.7185   8.8161   0.4253   8.3913   0.5884   9.2807   0.6153   28.873   1.0189   30.366   1.0132 -1.492638 1.436949 
1 1 1   38    1   17 o   10.865   1.7377   1.2755   0.3696   1.1132   0.5213   1.4397   0.5242   10.134   2.5676   11.595   2.3422 -1.461291 3.475444 
1 1 1   38    1   18 o   27.775   0.6795   7.7679   0.3774   7.6481   0.5366   7.8852   0.5309   27.561   0.9735   27.990   0.9483 -0.4289055 1.359062 
1 1 1   38    1   19 o   22.989   0.7697   5.3301   0.3537   5.4326   0.5087   5.2342   0.4923   23.201   1.0962   22.777   1.0806 0.4245834 1.539302 
1 1 1   38    1   20 o   33.668   0.5687   11.393   0.3828   11.467   0.5499   11.323   0.5332   33.772   0.8141   33.564   0.7943 0.2078705 1.137404 
1 1 1   38    1   21 o   6.4513   1.7027   0.3156   0.3054   0.5278   0.4344   0.1083   0.4293   7.2928   2.4849   5.6098   2.3286 1.682996 3.405463 
1 1 1   38    1   22 o   11.384   1.4537   1.3826   0.3187   1.4095   0.4600   1.3577   0.4420   11.486   2.0786   11.282   2.0328 0.2034121 2.907418 
1 1 1   38    1   23 o   13.962   1.1156   1.9852   0.3105   2.1952   0.4603   1.8098   0.4207   14.636   1.5724   13.287   1.5829 1.349117 2.231162 
1 1 1   38    1   24 o   12.713   1.1706   1.6689   0.2969   1.5984   0.4290   1.7337   0.4113   12.439   1.7245   12.987   1.5833 -0.5483665 2.341111 
1 1 1   38    1   25 o   16.028   0.9670   2.6274   0.3096   2.6476   0.4503   2.6094   0.4262   16.078   1.4005   15.979   1.3337 0.9876251E-01 1.933967 
1 1 1   38    1   26 o   10.668   1.3883   1.2285   0.2863   1.1153   0.4288   1.3195   0.3845   10.067   2.1908   11.269   1.7060 -1.202282 2.776660 
1 1 1   38    1   27 o   13.900   0.9959   1.9862   0.2755   1.9929   0.4104   1.9808   0.3718   13.902   1.4760   13.897   1.3376 0.4822731E-02 1.991899 
1 1 1   38    1   28 o   11.190   1.1833   1.3152   0.2545   1.6426   0.3745   1.0341   0.3470   12.602   1.4859   9.7768   1.8419 2.825711 2.366551 
1 1 1   38    1   29 o   8.6341   1.4170   0.8183   0.2418   1.0270   0.3544   0.6364   0.3307   9.6989   1.8945   7.5692   2.1078 2.129730 2.834054 
1 1 1   38    1   30 o   8.3027   1.3762   0.7704   0.2251   0.6691   0.3271   0.8615   0.3103   7.7336   2.0724   8.8718   1.8115 -1.138151 2.752492 
1 1 1   38    1   31 o   16.144   0.6769   2.6564   0.2183   2.6265   0.3151   2.6840   0.3027   16.049   0.9818   16.239   0.9320 -0.1902294 1.353723 
1 1 1   38    1   32 o   11.627   0.9206   1.3772   0.2119   1.6301   0.3286   1.1972   0.2773   12.519   1.3125   10.735   1.2914 1.783363 1.841294 
1 1 1   38    1   33 o   11.106   0.8800   1.2917   0.1942   1.1415   0.2767   1.4376   0.2727   10.436   1.3255   11.776   1.1577 -1.339771 1.759915 
1 1 1   38    1   34 o   11.381   0.8444   1.3470   0.1914   1.1894   0.2624   1.5262   0.2798   10.657   1.2314   12.105   1.1558 -1.447739 1.688798 
1 1 1   38    1   35 o   11.064   0.9664   1.3343   0.1996   1.4041   0.2469   1.2026   0.3393   11.625   1.0618   10.503   1.6151 1.122093 1.932897 
1 1 1   38    1   36 o   8.4942   1.0992   0.8085   0.1770   0.8378   0.2272   0.7632   0.2823   8.8724   1.2804   8.1160   1.7871 0.7564240 2.198440 
1 1 1   38    1   37 o   16.757   0.5195   2.8400   0.1712   2.6884   0.2206   3.0701   0.2717   16.229   0.6796   17.284   0.7860 -1.054951 1.038999 
1 1 1   38    1   38 o   6.9223   1.1230   0.5713   0.1568   0.7020   0.2088   0.4018   0.2377   8.0454   1.2973   5.7993   1.8334 2.246051 2.245976 
1 1 1   38    1   39 o   5.8724   1.1337   0.4129   0.1419   0.5296   0.1961   0.2845   0.2056   6.7631   1.4897   4.9818   1.7094 1.781301 2.267436 
1 1 1   38    1   40 f   8.2491   0.8012   0.7392   0.1303   0.7693   0.1732   0.7000   0.1978   8.5018   1.0188   7.9964   1.2369 0.5053525 1.602446 
1 1 1   38    1   41 o   5.0292   1.0431   0.3037   0.1158   0.3776   0.1564   0.2140   0.1722   5.6795   1.3871   4.3789   1.5583 1.300649 2.086189 
1 1 1   38    1   42 o   4.7654   1.0206   0.2676   0.1046   0.2357   0.1370   0.3122   0.1619   4.4674   1.3882   5.0633   1.4965 -0.5959039 2.041234 
1 1 1   38    1   43 o   6.8692   0.6865   0.5062   0.0933   0.4172   0.1244   0.6207   0.1411   6.1669   1.0086   7.5716   0.9316 -1.404713 1.373020 
1 1 1   38    1   44 f   2.4699   0.7983  -0.0466   0.0893  -0.0114   0.1196  -0.0909   0.1343   2.5634   1.1435   2.3764   1.1144 0.1869755 1.596698 
1 1 1   38    1   45 o   2.2035   0.7372  -0.0988   0.0855  -0.1136   0.1170  -0.0817   0.1254   2.1037   1.0041   2.3032   1.0795 -0.1995730 1.474312 
1 1 1   38    1   46 o   3.4758   0.8450   0.1319   0.0789   0.2164   0.1074   0.0329   0.1162   4.2035   1.2110   2.7481   1.1789 1.455379 1.690037 
1 1 1   38    1   47 o   4.9219   0.7353   0.2753   0.0716   0.2039   0.0964   0.3635   0.1071   4.1193   1.1344   5.7244   0.9357 -1.605113 1.470506 
1 1 1   38    1   48 o   2.6115   0.7893   0.0156   0.0755  -0.0380   0.1047   0.0737   0.1089   2.2667   1.0338   2.9562   1.1929 -0.6895559 1.578510 
1 1 1   38    1   49 o   3.5569   0.8192   0.1493   0.0671   0.1328   0.0948   0.1658   0.0951   3.3916   1.1607   3.7223   1.1564 -0.3307452 1.638419 
1 1 1   38    1   50 o   3.6359   0.7369   0.1539   0.0565   0.1345   0.0773   0.1761   0.0828   3.4024   1.0395   3.8694   1.0448 -0.4670296 1.473856 
1 1 1   38    1   51 o   2.2519   0.6717   0.0070   0.0557   0.0592   0.0740  -0.0615   0.0847   2.5905   1.0021   1.9132   0.8946 0.6773292 1.343344 
1 1 1   38    1   52 o   1.9920   0.6215  -0.0201   0.0508   0.0259   0.0712  -0.0678   0.0724   2.2740   0.9463   1.7101   0.8059 0.5639346 1.242967 
1 1 1   38    1   53 o   2.5810   0.6832   0.0627   0.0478   0.0513   0.0675   0.0742   0.0678   2.4613   0.9561   2.7008   0.9761 -0.2395332 1.366365 
1 1 1   38    1   54 o   2.8786   0.6530   0.0920   0.0425   0.0929   0.0599   0.0910   0.0603   2.8908   0.9215   2.8664   0.9254 0.2440023E-01 1.305935 
1 1 1   38    1   55 o   2.2274   0.6040   0.0418   0.0376   0.0451   0.0504   0.0377   0.0564   2.2385   0.8371   2.2163   0.8710 0.2218747E-01 1.208012 
1 1 1   38    2    0 o   5.1861   2.2449   0.2668   0.6153   0.2668   0.6153   0.2668   0.6153   5.1861   3.1748   5.1861   3.1748 0.000000 0.000000 
1 1 1   38    2    1 o   27.294   0.8354   7.5005   0.4560   7.4540   0.6457   7.5466   0.6442   27.209   1.1865   27.379   1.1764 -0.1700802 1.670889 
1 1 1   38    2    2 o   25.376   0.8815   6.4932   0.4468   6.0934   0.6308   6.8959   0.6330   24.586   1.2827   26.167   1.2095 -1.580347 1.763064 
1 1 1   38    2    3 o   16.445   1.2920   2.7486   0.4249   2.7383   0.5989   2.7590   0.6030   16.414   1.8244   16.475   1.8299 -0.6099319E-01 2.584000 
1 1 1   38    2    4 o   28.177   0.8177   7.9929   0.4604   8.0114   0.6378   7.9728   0.6652   28.215   1.1303   28.139   1.1820 0.7642746E-01 1.635436 
1 1 1   38    2    5 o   21.865   0.9950   4.8265   0.4345   4.8622   0.6331   4.7947   0.5973   21.936   1.4430   21.794   1.3704 0.1417885 1.990045 
1 1 1   38    2    6 o   14.282   1.4317   2.0806   0.4088   2.0158   0.5683   2.1500   0.5883   14.052   2.0222   14.512   2.0272 -0.4596443 2.863310 
1 1 1   38    2    7 o   8.8161   1.9977   0.7979   0.3989   0.8486   0.5624   0.7465   0.5659   9.0254   2.8144   8.6067   2.8360 0.4186621 3.995474 
1 1 1   38    2    8 o   23.264   0.9677   5.4660   0.4478   5.4678   0.6027   5.4638   0.6690   23.280   1.2944   23.247   1.4388 0.3272629E-01 1.935362 
1 1 1   38    2    9 o   12.497   1.5953   1.6540   0.3832   1.1881   0.5365   2.1394   0.5476   10.508   2.5705   14.486   1.8900 -3.977962 3.190581 
1 1 1   38    2   10 o   37.549   0.6127   14.148   0.4600   14.624   0.6614   13.703   0.6401   38.160   0.8666   36.938   0.8664 1.221485 1.225427 
1 1 1   38    2   11 o   42.677   0.5822   18.293   0.4960   18.169   0.7228   18.404   0.6819   42.534   0.8496   42.819   0.7962 -0.2855453 1.164410 
1 1 1   38    2   12 o   16.330   1.1498   2.7119   0.3753   2.8166   0.5302   2.6068   0.5313   16.651   1.5921   16.009   1.6594 0.6427002 2.299670 
1 1 1   38    2   13 o   26.657   0.8166   7.1540   0.4348   6.8967   0.5967   7.4452   0.6349   26.150   1.1409   27.164   1.1686 -1.014380 1.633188 
1 1 1   38    2   14 f   42.804   0.6109   18.451   0.5212   18.879   0.7132   17.959   0.7636   43.348   0.8226   42.259   0.9035 1.089401 1.221831 
1 1 1   38    2   15 o   12.710   1.5492   1.6943   0.3859   1.6772   0.5366   1.7126   0.5554   12.746   2.1051   12.674   2.2736 0.7175064E-01 3.098472 
1 1 1   38    2   16 o   8.2664   1.8717   0.7060   0.3535   0.5677   0.4961   0.8486   0.5038   7.6400   2.6517   8.8928   2.6423 -1.252783 3.743443 
1 1 1   38    2   17 o   15.229   1.1669   2.3817   0.3531   2.0893   0.5021   2.6679   0.4966   14.277   1.7582   16.181   1.5347 -1.903500 2.333787 
1 1 1   38    2   18 o   33.393   0.5995   11.219   0.4002   11.195   0.5745   11.243   0.5578   33.354   0.8613   33.432   0.8343 -0.7804871E-01 1.199073 
1 1 1   38    2   19 o   7.6514   1.7770   0.5615   0.3248   0.8597   0.4853   0.3198   0.4370   8.8963   2.5784   6.4066   2.4461 2.489746 3.554076 
1 1 1   38    2   20 o   24.549   0.6933   6.0929   0.3395   5.9055   0.4938   6.2609   0.4675   24.181   1.0211   24.917   0.9381 -0.7362099 1.386582 
1 1 1   38    2   21 o   14.614   1.0442   2.1882   0.3045   2.1006   0.4394   2.2692   0.4224   14.319   1.5345   14.909   1.4166 -0.5898771 2.088387 
1 1 1   38    2   22 o   17.351   0.8574   3.0539   0.2972   3.2356   0.4327   2.8918   0.4088   17.838   1.2129   16.864   1.2121 0.9742680 1.714797 
1 1 1   38    2   23 o   11.758   1.3234   1.4344   0.3098   1.5397   0.4658   1.3508   0.4149   12.130   1.9199   11.387   1.8219 0.7433777 2.646780 
1 1 1   38    2   24 o   17.048   0.8704   2.9646   0.2955   2.9818   0.4391   2.9503   0.3995   17.078   1.2857   17.019   1.1736 0.5929184E-01 1.740767 
1 1 1   38    2   25 o   4.4982   1.4395  -0.1826   0.2780  -0.1161   0.4145  -0.2369   0.3749   4.7779   2.1301   4.2185   1.9368 0.5594649 2.878982 
1 1 1   38    2   26 o   7.7105   1.5084   0.6587   0.2413   0.5915   0.3489   0.7204   0.3342   7.3472   2.2021   8.0739   2.0619 -0.7266150 3.016757 
1 1 1   38    2   27 o   6.8395   1.4917   0.5049   0.2246   0.5766   0.3272   0.4411   0.3088   7.2322   2.1241   6.4468   2.0949 0.7854438 2.983352 
1 1 1   38    2   28 o   17.106   0.6538   2.9756   0.2235   2.8457   0.3179   3.1024   0.3142   16.729   0.9502   17.483   0.8985 -0.7534866 1.307678 
1 1 1   38    2   29 o   6.1092   1.3232   0.3674   0.1988   0.6526   0.2828   0.0891   0.2794   7.6713   1.8599   4.5471   1.8825 3.124275 2.646314 
1 1 1   38    2   30 o   6.8516   1.4050   0.4773   0.2110   0.2714   0.2721   0.7875   0.3341   5.3555   1.9534   8.3477   2.0200 -2.992197 2.809979 
1 1 1   38    2   31 o   5.7373   1.4234   0.3420   0.2029   0.3846   0.2726   0.2889   0.3039   5.9545   1.9683   5.5201   2.0567 0.4343638 2.846763 
1 1 1   38    2   32 o   7.8262   1.2687   0.7005   0.1945   0.7741   0.2642   0.6135   0.2873   8.3531   1.6402   7.2993   1.9359 1.053809 2.537313 
1 1 1   38    2   33 o   5.9840   1.3615   0.4004   0.1852   0.3490   0.2524   0.4604   0.2726   5.6380   1.8940   6.3300   1.9563 -0.6919870 2.722942 
1 1 1   38    2   34 o   4.0105   1.2004   0.0463   0.1698   0.1237   0.2320  -0.0429   0.2491   4.2947   1.7378   3.7264   1.6565 0.5683603 2.400812 
1 1 1   38    2   35 o   5.3975   1.2077   0.3159   0.1612   0.5015   0.2227   0.1117   0.2336   6.5787   1.6853   4.2163   1.7303 2.362475 2.415434 
1 1 1   38    2   36 o   7.1835   1.0702   0.5911   0.1512   0.6848   0.2062   0.4824   0.2222   7.9660   1.2944   6.4011   1.7048 1.564920 2.140465 
1 1 1   38    2   37 o   12.351   0.6030   1.5847   0.1488   1.6675   0.2104   1.5020   0.2104   12.685   0.8295   12.016   0.8754 0.6694546 1.205958 
1 1 1   38    2   38 o   5.2162   1.1668   0.3217   0.1363   0.3316   0.1883   0.3109   0.1975   5.2920   1.6244   5.1404   1.6755 0.1516123 2.333650 
1 1 1   38    2   39 o   5.0715   1.0941   0.2984   0.1293   0.4310   0.1824   0.1645   0.1833   6.0281   1.5137   4.1149   1.5802 1.913210 2.188237 
1 1 1   38    2   40 o   4.8555   1.0872   0.2773   0.1189   0.2283   0.1614   0.3355   0.1757   4.4496   1.5147   5.2613   1.5600 -0.8116646 2.174335 
1 1 1   38    2   41 o   3.1295   0.9493   0.0340   0.1057   0.0156   0.1407   0.0579   0.1602   2.9477   1.2813   3.3114   1.4010 -0.3636534 1.898570 
1 1 1   38    2   42 o   5.0754   0.8826   0.3258   0.1012   0.4697   0.1330   0.1276   0.1561   6.5246   1.0189   3.6262   1.4414 2.898450 1.765183 
1 1 1   38    2   43 o   6.5161   0.7060   0.4702   0.0916   0.4260   0.1229   0.5255   0.1374   6.1774   0.9946   6.8548   1.0023 -0.6774302 1.412018 
1 1 1   38    2   44 o   2.8691   0.8621   0.0458   0.0860   0.0444   0.1153   0.0475   0.1291   2.8095   1.1886   2.9287   1.2491 -0.1192157 1.724294 
1 1 1   38    2   45 o   2.8836   0.8519   0.0549   0.0820   0.0446   0.1132   0.0662   0.1189   2.7951   1.1799   2.9722   1.2292 -0.1770914 1.703859 
1 1 1   38    2   46 o   3.7273   0.8461   0.1639   0.0721   0.1305   0.0978   0.2037   0.1066   3.3738   1.1766   4.0808   1.2160 -0.7069423 1.692103 
1 1 1   38    2   47 o   5.9532   0.5625   0.3799   0.0665   0.3210   0.0906   0.4487   0.0979   5.4349   0.8331   6.4714   0.7561 -1.036517 1.125005 
1 1 1   38    2   48 o   2.9619   0.8276   0.0798   0.0726   0.0915   0.0960   0.0642   0.1109   3.0193   1.1481   2.9046   1.1922 0.1147029 1.655128 
1 1 1   38    2   49 o   2.5009   0.7418   0.0298   0.0633   0.0541   0.0886   0.0043   0.0906   2.6641   1.0754   2.3378   1.0221 0.3262753 1.483618 
1 1 1   38    2   50 o   2.8617   0.7411   0.0810   0.0560   0.1108   0.0826   0.0558   0.0761   3.1474   1.0831   2.5760   1.0119 0.5713761 1.482225 
1 1 1   38    2   51 o   3.4570   0.6725   0.1392   0.0489   0.1665   0.0665   0.1068   0.0722   3.8320   0.8844   3.0820   1.0133 0.7500274 1.344978 
1 1 1   38    2   52 o   3.0426   0.6826   0.1036   0.0469   0.0879   0.0654   0.1203   0.0674   2.8440   0.9639   3.2413   0.9667 -0.3972967 1.365147 
1 1 1   38    2   53 o   2.1525   0.6023   0.0059   0.0445  -0.0644   0.0621   0.0798   0.0637   1.5636   0.7405   2.7415   0.9500 -1.177870 1.204544 
1 1 1   38    2   54 o   2.6823   0.6179   0.0766   0.0387   0.0558   0.0540   0.0988   0.0556   2.3983   0.8704   2.9662   0.8772 -0.5678115 1.235763 
1 1 1   38    3    0 f   42.335   0.5991   17.982   0.7168   17.982   0.7168   17.982   0.7168   42.335   0.8473   42.335   0.8473 0.000000 0.000000 
1 1 1   38    3    1 o   33.923   0.6495   11.563   0.4406   11.450   0.6189   11.680   0.6276   33.754   0.9167   34.091   0.9204 -0.3367882 1.299026 
1 1 1   38    3    2 o   15.613   1.2461   2.4804   0.3890   2.5618   0.5579   2.4034   0.5426   15.862   1.7586   15.363   1.7660 0.4991970 2.492250 
1 1 1   38    3    3 o   17.434   1.0963   3.0804   0.3816   3.3445   0.5480   2.8319   0.5316   18.166   1.5084   16.703   1.5913 1.462568 2.192622 
1 1 1   38    3    4 o   9.7638   1.8503   1.0367   0.3830   1.3699   0.5262   0.6614   0.5584   11.307   2.3995   8.2209   2.8172 3.085916 3.700566 
1 1 1   38    3    5 o   7.2750   1.9517   0.3019   0.4040   0.7548   0.6324  -0.0103   0.5251   8.7389   2.9978   5.8111   2.4999 2.927786 3.903335 
1 1 1   38    3    6 o   23.318   0.8309   5.4823   0.3874   5.3591   0.5418   5.6112   0.5542   23.050   1.1753   23.586   1.1749 -0.5359020 1.661855 
1 1 1   38    3    7 o   14.122   1.2913   2.0563   0.3609   2.3302   0.5020   1.7633   0.5191   15.131   1.6588   13.114   1.9794 2.017307 2.582604 
1 1 1   38    3    8 o   17.717   1.0466   3.1799   0.3704   2.9735   0.5136   3.4035   0.5347   17.116   1.5005   18.319   1.4595 -1.203079 2.093251 
1 1 1   38    3    9 o   29.422   0.6921   8.7245   0.4066   8.9372   0.5636   8.4937   0.5872   29.803   0.9456   29.042   1.0109 0.7616692 1.384211 
1 1 1   38    3   10 o   16.626   1.0921   2.8461   0.3585   2.4853   0.5271   3.1568   0.4890   15.606   1.6886   17.647   1.3855 -2.040254 2.184234 
1 1 1   38    3   11 o   39.519   0.5443   15.675   0.4300   15.147   0.5995   16.235   0.6171   38.834   0.7719   40.205   0.7675 -1.371788 1.088534 
1 1 1   38    3   12 f   15.512   1.1113   2.4582   0.3438   2.2921   0.4921   2.6166   0.4805   14.985   1.6418   16.038   1.4980 -1.052871 2.222540 
1 1 1   38    3   13 o   11.175   1.5195   1.3335   0.3273   1.3005   0.4594   1.3675   0.4664   11.029   2.1597   11.321   2.1380 -0.2922239 3.038975 
1 1 1   38    3   14 o   8.4804   1.6363   0.7337   0.3209   1.2663   0.4573   0.2170   0.4504   10.866   2.1812   6.0952   2.4398 4.770486 3.272617 
1 1 1   38    3   15 o   6.7891   1.8335   0.3624   0.3473   0.4274   0.4767   0.2889   0.5070   6.9888   2.5813   6.5895   2.6047 0.3992162 3.667053 
1 1 1   38    3   16 o   5.5546   1.6975  -0.0405   0.3494   0.1289   0.5022  -0.1994   0.4864   6.0409   2.5137   5.0684   2.2818 0.9724979 3.394921 
1 1 1   38    3   17 o   6.9186   1.6996   0.3321   0.3332  -0.1704   0.4686   0.8463   0.4740   5.0251   2.2519   8.8121   2.5463 -3.787029 3.399189 
1 1 1   38    3   18 o   15.779   1.0963   2.5732   0.3412   3.0507   0.4823   2.0948   0.4828   17.294   1.3943   14.264   1.6922 3.029420 2.192672 
1 1 1   38    3   19 o   18.056   0.9450   3.3317   0.3398   3.2519   0.5008   3.3998   0.4625   17.837   1.4039   18.276   1.2654 -0.4382629 1.889997 
1 1 1   38    3   20 o   21.808   0.7730   4.8544   0.3350   4.3738   0.4836   5.2979   0.4646   20.743   1.1656   22.874   1.0155 -2.131187 1.545947 
1 1 1   38    3   21 o   17.816   0.9350   3.2621   0.3315   2.9815   0.4778   3.5226   0.4603   17.049   1.4011   18.583   1.2385 -1.533781 1.870059 
1 1 1   38    3   22 o   12.479   1.1529   1.6382   0.2831   1.3947   0.4157   1.8488   0.3866   11.553   1.7991   13.405   1.4421 -1.851763 2.305722 
1 1 1   38    3   23 o   6.6030   1.6456   0.4310   0.2703   0.4547   0.4002   0.4111   0.3665   6.7502   2.3780   6.4559   2.2754 0.2943215 3.291261 
1 1 1   38    3   24 o   24.717   0.5594   6.1551   0.2762   5.8823   0.3791   6.4637   0.4032   24.136   0.7854   25.297   0.7969 -1.161207 1.118868 
1 1 1   38    3   25 o   4.4142   1.3658  -0.1303   0.2408  -0.3713   0.3267   0.1564   0.3563   3.5535   1.6900   5.2749   2.1461 -1.721388 2.731649 
1 1 1   38    3   26 o   16.390   0.7414   2.7466   0.2415   2.7904   0.3257   2.6931   0.3601   16.555   0.9835   16.225   1.1096 0.3303242 1.482768 
1 1 1   38    3   27 o   11.009   1.0223   1.2699   0.2232   1.3312   0.3021   1.1961   0.3313   11.337   1.3323   10.681   1.5509 0.6559162 2.044596 
1 1 1   38    3   28 o   18.686   0.6077   3.5518   0.2267   3.6100   0.3134   3.4880   0.3285   18.856   0.8310   18.515   0.8870 0.3407898 1.215434 
1 1 1   38    3   29 o   6.7507   1.3953   0.5182   0.2010   0.5696   0.2690   0.4532   0.3025   7.1068   1.8680   6.3945   2.0730 0.7123280 2.790522 
1 1 1   38    3   30 o   20.950   0.4850   4.4540   0.2028   4.5291   0.2790   4.3699   0.2952   21.148   0.6595   20.751   0.7113 0.3961926 0.9700415 
1 1 1   38    3   31 o   12.602   0.7985   1.6545   0.2008   1.6675   0.2753   1.6397   0.2934   12.674   1.0863   12.531   1.1707 0.1433382 1.596997 
1 1 1   38    3   32 o   4.7658   1.2563   0.2077   0.1663   0.3023   0.2243   0.0923   0.2479   5.2779   1.7857   4.2537   1.7678 1.024150 2.512698 
1 1 1   38    3   33 o   7.7409   1.0644   0.6690   0.1582   0.6551   0.2134   0.6861   0.2357   7.6812   1.4420   7.8007   1.5660 -0.1195035 2.128773 
1 1 1   38    3   34 o   12.063   0.6739   1.5013   0.1601   1.4396   0.2074   1.5923   0.2519   11.794   0.8794   12.331   1.0214 -0.5373325 1.347812 
1 1 1   38    3   35 o   15.941   0.4610   2.5939   0.1465   2.5766   0.1991   2.6143   0.2163   15.896   0.6264   15.986   0.6765 -0.9039688E-01 0.9219716 
1 1 1   38    3   36 o   3.2311   1.0151  -0.0245   0.1317   0.0092   0.1795  -0.0637   0.1936   3.3188   1.4451   3.1433   1.4261 0.1754863 2.030300 
1 1 1   38    3   37 o   13.252   0.4920   1.8020   0.1302   1.6736   0.1785   1.9478   0.1902   12.747   0.7003   13.757   0.6913 -1.009843 0.9840054 
1 1 1   38    3   38 o   7.9210   0.8173   0.6950   0.1240   0.5597   0.1753   0.8304   0.1753   7.0162   1.2983   8.8258   0.9933 -1.809562 1.634681 
1 1 1   38    3   39 o   3.7215   1.0288   0.1217   0.1137   0.0596   0.1634   0.1801   0.1584   3.3678   1.4193   4.0752   1.4899 -0.7074761 2.057663 
1 1 1   38    3   40 o   2.6600   0.8590  -0.0992   0.1061  -0.2205   0.1448   0.0415   0.1560   2.1398   1.0431   3.1803   1.3651 -1.040519 1.718001 
1 1 1   38    3   41 o   3.1544   0.9301   0.0540   0.1014  -0.0246   0.1443   0.1305   0.1424   2.7423   1.2384   3.5665   1.3880 -0.8241992 1.860133 
1 1 1   38    3   42 o   2.8666   0.8830   0.0276   0.0951   0.0120   0.1336   0.0436   0.1353   2.7806   1.2275   2.9527   1.2696 -0.1720729 1.765961 
1 1 1   38    3   43 o   3.4114   0.8940   0.1159   0.0859   0.0374   0.1185   0.2026   0.1246   2.7927   1.1941   4.0301   1.3308 -1.237370 1.787978 
1 1 1   38    3   44 o   5.0751   0.7699   0.3068   0.0776   0.3861   0.1077   0.2213   0.1119   5.9152   0.9106   4.2350   1.2418 1.680223 1.539878 
1 1 1   38    3   45 o   6.9965   0.4834   0.5086   0.0668   0.4126   0.0886   0.6349   0.1016   6.2297   0.7114   7.7633   0.6545 -1.533596 0.9667026 
1 1 1   38    3   46 o   2.0087   0.6694  -0.0849   0.0706  -0.0854   0.0978  -0.0843   0.1020   1.9810   0.9344   2.0364   0.9588 -0.5543876E-01 1.338833 
1 1 1   38    3   47 o   2.2267   0.7247  -0.0545   0.0757  -0.0936   0.1084  -0.0173   0.1057   2.0763   0.9807   2.3771   1.0673 -0.3008802 1.449431 
1 1 1   38    3   48 o   2.6003   0.7498   0.0439   0.0612   0.0233   0.0807   0.0718   0.0938   2.3576   0.9958   2.8430   1.1213 -0.4854367 1.499607 
1 1 1   38    3   49 o   2.4677   0.7275   0.0318   0.0588   0.0214   0.0765   0.0468   0.0920   2.2972   0.9696   2.6383   1.0849 -0.3411376 1.455054 
1 1 1   38    3   50 o   3.3499   0.7732   0.1304   0.0597   0.1404   0.0780   0.1165   0.0926   3.4704   1.0414   3.2295   1.1433 0.2409625 1.546489 
1 1 1   38    3   51 o   2.5220   0.6854   0.0562   0.0486   0.0557   0.0662   0.0569   0.0716   2.4945   0.9524   2.5496   0.9859 -0.5504012E-01 1.370772 
1 1 1   38    3   52 o   3.1749   0.6457   0.1142   0.0432   0.1046   0.0595   0.1248   0.0628   3.0434   0.9090   3.3064   0.9173 -0.2630613 1.291380 
1 1 1   38    3   53 o   5.8642   0.2561   0.3518   0.0290   0.3587   0.0368   0.3404   0.0472   5.9537   0.3091   5.7747   0.4084 0.1790075 0.5121785 
1 1 1   38    4    0 o   56.907   0.5125   32.462   0.8245   32.462   0.8245   32.462   0.8245   56.907   0.7247   56.907   0.7247 0.000000 0.000000 
1 1 1   38    4    1 o   15.997   1.1132   2.6065   0.3560   2.6355   0.4983   2.5763   0.5088   16.093   1.5483   15.901   1.6000 0.1911983 2.226441 
1 1 1   38    4    2 o   26.515   0.7051   7.0862   0.3737   6.8480   0.5309   7.3202   0.5260   26.069   1.0183   26.961   0.9756 -0.8922577 1.410179 
1 1 1   38    4    3 o   13.869   1.2555   1.9775   0.3463   2.1841   0.4859   1.7641   0.4937   14.629   1.6609   13.109   1.8831 1.519390 2.510927 
1 1 1   38    4    4 o   9.6329   1.7441   1.0107   0.3612   1.4923   0.5039   0.5017   0.5180   11.826   2.2124   7.4403   2.6968 4.385309 3.488181 
1 1 1   38    4    5 o   5.7403   1.6901   0.0158   0.3414   0.3298   0.4771  -0.3140   0.4889   6.6307   2.5487   4.8498   2.2204 1.780919 3.380275 
1 1 1   38    4    6 o   13.056   1.5112   1.8414   0.3715   1.5382   0.5731   2.0612   0.4879   11.917   2.4862   14.194   1.7187 -2.277632 3.022412 
1 1 1   38    4    7 o   24.464   0.7423   6.0353   0.3630   5.9760   0.5050   6.0988   0.5222   24.342   1.0374   24.586   1.0620 -0.2437668 1.484570 
1 1 1   38    4    8 o   29.662   0.6305   8.8555   0.3740   8.8833   0.5285   8.8275   0.5295   29.710   0.8895   29.615   0.8939 0.9449577E-01 1.261031 
1 1 1   38    4    9 o   19.096   0.9261   3.6992   0.3536   3.7945   0.5002   3.6040   0.4999   19.346   1.2929   18.847   1.3262 0.4987049 1.852110 
1 1 1   38    4   10 o   13.582   1.1891   1.8904   0.3227   1.8534   0.4628   1.9254   0.4503   13.445   1.7212   13.719   1.6411 -0.2739916 2.378153 
1 1 1   38    4   11 o   13.153   1.1825   1.7758   0.3104   1.6582   0.4414   1.8909   0.4365   12.709   1.7366   13.597   1.6053 -0.8882208 2.364899 
1 1 1   38    4   12 o   29.010   0.6159   8.4717   0.3572   8.2124   0.5012   8.7395   0.5093   28.557   0.8775   29.462   0.8644 -0.9052086 1.231730 
1 1 1   38    4   13 o   8.3520   1.6788   0.7521   0.3049   0.4922   0.4364   1.0001   0.4263   7.1154   2.4853   9.5886   2.2575 -2.473227 3.357586 
1 1 1   38    4   14 o   6.4255   1.6951   0.3514   0.2924   0.3289   0.4183   0.3729   0.4090   6.3504   2.4022   6.5006   2.3924 -0.1501799 3.390265 
1 1 1   38    4   15 o   29.226   0.5779   8.6078   0.3375   8.1456   0.4766   9.0723   0.4779   28.434   0.8382   30.018   0.7959 -1.584911 1.155868 
1 1 1   38    4   16 o   8.8091   1.6437   0.8589   0.2995   0.6392   0.4309   1.0643   0.4166   7.7420   2.4709   9.8761   2.1682 -2.134102 3.287318 
1 1 1   38    4   17 o   19.432   0.9296   3.8420   0.3559   3.0110   0.4859   4.8035   0.5227   17.141   1.4175   21.724   1.2031 -4.582918 1.859174 
1 1 1   38    4   18 o   19.721   0.8908   3.9559   0.3491   3.8519   0.4652   4.0900   0.5281   19.445   1.1961   19.996   1.3204 -0.5516243 1.781606 
1 1 1   38    4   19 o   9.6724   1.7548   1.0446   0.3439   0.8477   0.4747   1.2624   0.4990   8.7095   2.5583   10.635   2.4026 -1.925817 3.509578 
1 1 1   38    4   20 o   14.871   1.1151   2.2831   0.3258   2.2501   0.4220   2.3319   0.5127   14.784   1.4271   14.957   1.7139 -0.1723280 2.230297 
1 1 1   38    4   21 o   21.473   0.8211   4.7046   0.3485   4.6954   0.4593   4.7170   0.5352   21.482   1.0690   21.464   1.2467 0.1723862E-01 1.642256 
1 1 1   38    4   22 o   7.1098   1.6080   0.5076   0.2639   0.3129   0.3460   0.7785   0.4082   5.9031   2.1955   8.3164   2.3500 -2.413346 3.216012 
1 1 1   38    4   23 o   18.450   0.7392   3.4872   0.2695   3.5903   0.3579   3.3522   0.4095   18.796   0.9520   18.103   1.1311 0.6933479 1.478384 
1 1 1   38    4   24 o   14.111   0.8329   2.0348   0.2330   1.9772   0.3078   2.1120   0.3565   13.899   1.1074   14.322   1.2445 -0.4228716 1.665859 
1 1 1   38    4   25 o   17.457   0.6349   3.1045   0.2204   3.1670   0.2981   3.0291   0.3273   17.668   0.8437   17.246   0.9491 0.4221077 1.269871 
1 1 1   38    4   26 o   4.7587   1.3429   0.1366   0.1988   0.2503   0.2699   0.0019   0.2937   5.2327   1.9405   4.2848   1.8568 0.9479132 2.685745 
1 1 1   38    4   27 o   4.7573   1.3338   0.1503   0.1902   0.0725   0.2569   0.2446   0.2829   4.2908   1.7924   5.2239   1.9756 -0.9330883 2.667580 
1 1 1   38    4   28 o   18.665   0.5239   3.5444   0.1953   3.6381   0.2708   3.4431   0.2818   18.933   0.7152   18.398   0.7658 0.5344048 1.047869 
1 1 1   38    4   29 o   14.815   0.6156   2.2546   0.1814   2.3211   0.2467   2.1762   0.2678   15.074   0.8182   14.555   0.9199 0.5184412 1.231112 
1 1 1   38    4   30 o   12.956   0.7124   1.7444   0.1831   1.7925   0.2462   1.6849   0.2739   13.188   0.9334   12.724   1.0763 0.4642849 1.424709 
1 1 1   38    4   31 o   11.213   0.7636   1.3156   0.1710   1.2379   0.2411   1.3942   0.2427   10.866   1.1094   11.560   1.0496 -0.6935339 1.527267 
1 1 1   38    4   32 o   14.265   0.5727   2.0853   0.1627   1.8407   0.2233   2.3623   0.2376   13.363   0.8356   15.166   0.7834 -1.803135 1.145400 
1 1 1   38    4   33 o   8.2939   0.9289   0.7424   0.1537   0.6887   0.2093   0.8052   0.2265   7.9702   1.3131   8.6175   1.3142 -0.6473436 1.857732 
1 1 1   38    4   34 o   6.9684   1.0460   0.5588   0.1414   0.5180   0.2013   0.5986   0.1986   6.6751   1.5381   7.2617   1.4179 -0.5866833 2.091941 
1 1 1   38    4   35 o   4.5898   1.1491   0.2329   0.1322   0.2257   0.1909   0.2395   0.1834   4.5528   1.6385   4.6268   1.6116 -0.7402945E-01 2.298245 
1 1 1   38    4   36 f   4.9548   1.0718   0.2810   0.1247   0.1449   0.1763   0.4174   0.1765   3.9659   1.5442   5.9438   1.4867 -1.977900 2.143579 
1 1 1   38    4   37 o   9.1844   0.6654   0.9047   0.1209   0.8076   0.1770   0.9897   0.1656   8.6699   1.0207   9.6990   0.8539 -1.029167 1.330774 
1 1 1   38    4   38 o   4.3644   1.0342   0.2245   0.1066   0.2454   0.1516   0.2040   0.1498   4.5267   1.4677   4.2021   1.4574 0.3245687 2.068431 
1 1 1   38    4   39 o   7.8579   0.6480   0.6722   0.1010   0.6004   0.1462   0.7376   0.1396   7.4064   0.9872   8.3094   0.8398 -0.9029183 1.296082 
1 1 1   38    4   40 o   3.8940   0.9747   0.1807   0.0952   0.1592   0.1323   0.2038   0.1370   3.7174   1.3612   4.0706   1.3954 -0.3532364 1.949389 
1 1 1   38    4   41 o   5.0343   0.8635   0.3100   0.0862   0.3051   0.1211   0.3150   0.1226   4.9929   1.2214   5.0756   1.2210 -0.8262444E-01 1.727019 
1 1 1   38    4   42 o   5.3635   0.7566   0.3365   0.0782   0.3399   0.1070   0.3326   0.1144   5.4264   1.0235   5.3007   1.1146 0.1257644 1.513282 
1 1 1   38    4   43 o   4.2200   0.8231   0.2134   0.0723   0.1739   0.0987   0.2593   0.1064   3.7990   1.1778   4.6410   1.1503 -0.8419352 1.646281 
1 1 1   38    4   44 o   2.8555   0.7666   0.0635   0.0670   0.1379   0.0916  -0.0219   0.0981   3.4386   1.1412   2.2724   1.0239 1.166195 1.533215 
1 1 1   38    4   45 o   2.6346   0.7592   0.0485   0.0635   0.0680   0.0875   0.0269   0.0924   2.7687   1.0859   2.5005   1.0612 0.2681921 1.518327 
1 1 1   38    4   46 o   2.8429   0.7719   0.0706   0.0628   0.1119   0.0930   0.0360   0.0851   3.1893   1.1439   2.4964   1.0366 0.6929557 1.543760 
1 1 1   38    4   47 o   3.0971   0.7324   0.0985   0.0563   0.0459   0.0762   0.1617   0.0836   2.4916   1.0011   3.7025   1.0694 -1.210922 1.464811 
1 1 1   38    4   48 o   2.2909   0.7075   0.0037   0.0613   0.0097   0.0865  -0.0024   0.0868   2.3266   1.0078   2.2552   0.9932 0.7136941E-01 1.415011 
1 1 1   38    4   49 o   2.5537   0.7107   0.0379   0.0603   0.1026   0.0777  -0.0600   0.0955   3.0481   1.0500   2.0593   0.9579 0.9888034 1.421303 
1 1 1   38    4   50 o   3.2788   0.6827   0.1172   0.0537   0.0392   0.0759   0.1950   0.0759   2.4321   0.9904   4.1255   0.9399 -1.693327 1.365408 
1 1 1   38    4   51 o   2.0970   0.6482  -0.0056   0.0529  -0.0419   0.0785   0.0246   0.0717   1.9259   0.8852   2.2681   0.9471 -0.3422213 1.296340 
1 1 1   38    4   52 o   1.8130   0.5765  -0.0197   0.0438  -0.0262   0.0641  -0.0141   0.0600   1.8047   0.8193   1.8213   0.8114 -0.1662087E-01 1.153070 
1 1 1   38    5    0 o   10.592   1.7266   1.3075   0.4496   1.3075   0.4496   1.3075   0.4496   10.592   2.4418   10.592   2.4418 0.000000 0.000000 
1 1 1   38    5    1 f   60.367   0.4887   36.605   0.5898   36.239   0.8443   36.954   0.8243   60.067   0.7028   60.666   0.6793 -0.5990143 0.9774513 
1 1 1   38    5    2 o   12.271   1.2680   1.5503   0.3104   1.6823   0.4409   1.4206   0.4371   12.802   1.7221   11.739   1.8616 1.063148 2.535976 
1 1 1   38    5    3 o   22.650   0.7381   5.1905   0.3337   4.8832   0.4764   5.4863   0.4674   21.983   1.0837   23.318   1.0023 -1.335381 1.476117 
1 1 1   38    5    4 o   17.871   0.9333   3.2543   0.3324   3.4233   0.4600   3.0696   0.4810   18.372   1.2519   17.370   1.3845 1.002144 1.866550 
1 1 1   38    5    5 o   10.641   1.4963   1.2291   0.3112   1.7468   0.4439   0.7286   0.4365   13.044   1.7017   8.2367   2.4618 4.807615 2.992689 
1 1 1   38    5    6 o   13.093   1.2947   1.7857   0.3205   2.3959   0.4729   1.2673   0.4359   15.308   1.5447   10.877   2.0782 4.430976 2.589368 
1 1 1   38    5    7 o   6.3728   1.7123   0.3242   0.3018   0.2704   0.4357   0.3738   0.4184   6.1985   2.4247   6.5471   2.4183 -0.3485594 3.424526 
1 1 1   38    5    8 o   17.064   0.9196   2.9641   0.3134   2.8079   0.4459   3.1164   0.4405   16.610   1.3422   17.517   1.2573 -0.9073734 1.839148 
1 1 1   38    5    9 o   29.732   0.6484   8.9036   0.3843   8.7692   0.5207   9.0644   0.5694   29.496   0.8827   29.969   0.9501 -0.4734936 1.296804 
1 1 1   38    5   10 o   20.526   0.8967   4.3275   0.3559   4.4620   0.4533   4.1116   0.5744   20.993   1.0797   20.059   1.4318 0.9343834 1.793313 
1 1 1   38    5   11 o   6.8831   1.7342   0.4323   0.3044   0.2898   0.4107   0.6058   0.4533   6.1377   2.3637   7.6284   2.5384 -1.490662 3.468467 
1 1 1   38    5   12 o   18.369   0.8941   3.4960   0.3227   3.9861   0.4404   2.9280   0.4741   19.822   1.1110   16.917   1.4013 2.904715 1.788251 
1 1 1   38    5   13 o   16.963   0.9226   2.9228   0.3117   2.7755   0.4187   3.1060   0.4669   16.496   1.2692   17.431   1.3393 -0.9350319 1.845134 
1 1 1   38    5   14 o   7.9389   1.6917   0.6995   0.3125   0.9635   0.4071   0.3212   0.4874   9.3495   2.2096   6.5284   2.5621 2.821033 3.383341 
1 1 1   38    5   15 o   9.7223   1.5888   1.0611   0.2993   1.1360   0.3864   0.9488   0.4730   10.249   1.9553   9.1960   2.5047 1.052582 3.177538 
1 1 1   38    5   16 o   9.1095   1.6148   0.8762   0.2963   0.6062   0.3836   1.2753   0.4664   7.4728   2.3233   10.746   2.2435 -3.273353 3.229671 
1 1 1   38    5   17 o   5.3970   1.5970   0.1039   0.2893   0.1560   0.3861   0.0371   0.4368   5.4605   2.2300   5.3334   2.2868 0.1270885 3.194093 
1 1 1   38    5   18 o   9.8421   1.4895   1.1222   0.2938   1.5436   0.3960   0.6058   0.4384   12.177   1.6259   7.5068   2.4961 4.670708 2.978911 
1 1 1   38    5   19 o   15.699   0.9484   2.5400   0.2975   2.6246   0.4174   2.4526   0.4242   15.977   1.3064   15.422   1.3753 0.5553694 1.896820 
1 1 1   38    5   20 o   19.179   0.6732   3.7338   0.2575   3.6889   0.3506   3.7865   0.3795   19.064   0.9195   19.294   0.9834 -0.2301178 1.346319 
1 1 1   38    5   21 o   5.3683   1.4676   0.2088   0.2320   0.3516   0.3213   0.0532   0.3354   5.9751   2.1281   4.7615   2.0214 1.213579 2.935108 
1 1 1   38    5   22 o   11.161   1.0843   1.3049   0.2415   1.3186   0.3323   1.2896   0.3517   11.241   1.4782   11.081   1.5867 0.1594505 2.168588 
1 1 1   38    5   23 o   12.688   0.9457   1.6716   0.2397   1.5711   0.3362   1.7755   0.3419   12.290   1.3679   13.087   1.3064 -0.7972240 1.891467 
1 1 1   38    5   24 o   8.7977   1.2648   0.8508   0.2186   0.6001   0.3026   1.1245   0.3162   7.2766   2.0128   10.319   1.5322 -3.042192 2.529606 
1 1 1   38    5   25 o   5.1993   1.3682   0.1835   0.2110  -0.0784   0.2949   0.4582   0.3020   3.9962   1.7887   6.4024   2.0710 -2.406184 2.736483 
1 1 1   38    5   26 o   4.3752   1.2941   0.0819   0.1898   0.0554   0.2671   0.1090   0.2699   4.2554   1.8050   4.4950   1.8549 -0.2395906 2.588170 
1 1 1   38    5   27 o   8.4487   1.1161   0.7840   0.1838   0.6672   0.2570   0.9063   0.2629   7.6784   1.7171   9.2189   1.4261 -1.540532 2.232115 
1 1 1   38    5   28 f   9.2151   0.9783   0.9225   0.1739   1.0644   0.2448   0.7781   0.2470   10.055   1.2173   8.3748   1.5318 1.680611 1.956567 
1 1 1   38    5   29 o   9.9007   0.8616   1.0297   0.1697   1.1901   0.2514   0.8953   0.2300   10.620   1.1835   9.1820   1.2524 1.437542 1.723175 
1 1 1   38    5   30 o   5.4714   1.2847   0.3412   0.1641   0.3617   0.2373   0.3223   0.2273   5.6008   1.8364   5.3420   1.7972 0.2587919 2.569469 
1 1 1   38    5   31 o   3.4124   1.0806  -0.0451   0.1524  -0.0444   0.2155  -0.0459   0.2155   3.4152   1.5289   3.4095   1.5275 0.5762815E-02 2.161215 
1 1 1   38    5   32 o   5.8141   1.2021   0.3966   0.1495   0.3217   0.2028   0.4858   0.2214   5.2520   1.6970   6.3763   1.7031 -1.124298 2.404182 
1 1 1   38    5   33 o   4.2283   1.1309   0.1677   0.1343   0.0927   0.1886   0.2450   0.1913   3.7730   1.5525   4.6837   1.6448 -0.9106650 2.261747 
1 1 1   38    5   34 o   4.7867   1.1099   0.2625   0.1252   0.3356   0.1780   0.1910   0.1762   5.3097   1.5691   4.2638   1.5702 1.045930 2.219860 
1 1 1   38    5   35 o   10.320   0.5848   1.1161   0.1206   1.0699   0.1714   1.1614   0.1697   10.096   0.8489   10.544   0.8046 -0.4481916 1.169605 
1 1 1   38    5   36 o   5.9868   0.9588   0.4224   0.1122   0.4171   0.1610   0.4273   0.1564   5.9337   1.3809   6.0399   1.3304 -0.1061349 1.917504 
1 1 1   38    5   37 o   7.9469   0.6423   0.6784   0.1020   0.6962   0.1480   0.6623   0.1407   8.0385   0.9208   7.8554   0.8957 0.1830511 1.284628 
1 1 1   38    5   38 o   2.8821   0.8862   0.0095   0.0979   0.0767   0.1389  -0.0567   0.1380   3.2106   1.3281   2.5537   1.1736 0.6568549 1.772350 
1 1 1   38    5   39 o   12.161   0.3970   1.5345   0.0965   1.4849   0.1337   1.5885   0.1395   11.958   0.5591   12.364   0.5639 -0.4062595 0.7940966 
1 1 1   38    5   40 o   2.9420   0.8619   0.0621   0.0834   0.0428   0.1186   0.0811   0.1175   2.8244   1.2005   3.0596   1.2371 -0.2352064 1.723816 
1 1 1   38    5   41 o   5.9537   0.6285   0.3872   0.0746   0.3572   0.1012   0.4230   0.1105   5.7033   0.8874   6.2041   0.8902 -0.5007224 1.257008 
1 1 1   38    5   42 o   4.7057   0.7569   0.2647   0.0696   0.2964   0.0935   0.2253   0.1043   5.1050   0.9509   4.3063   1.1778 0.7987080 1.513769 
1 1 1   38    5   43 o   2.9299   0.7900   0.0828   0.0655   0.1080   0.0887   0.0526   0.0971   3.1378   1.1184   2.7221   1.1160 0.4156554 1.579934 
1 1 1   38    5   44 o   3.2038   0.7805   0.1147   0.0607   0.1016   0.0831   0.1297   0.0890   3.0552   1.0827   3.3524   1.1245 -0.2972353 1.560952 
1 1 1   38    5   45 o   2.2937   0.7066   0.0056   0.0607   0.0072   0.0837   0.0039   0.0882   2.2787   0.9893   2.3088   1.0090 -0.3008986E-01 1.413104 
1 1 1   38    5   46 o   2.1829   0.6745  -0.0065   0.0569  -0.0398   0.0785   0.0305   0.0826   1.9359   0.8876   2.4300   1.0158 -0.4941673 1.349002 
1 1 1   38    5   47 o   2.1202   0.6578  -0.0022   0.0531  -0.0055   0.0714   0.0019   0.0796   2.0436   0.9002   2.1968   0.9593 -0.1532154 1.315560 
1 1 1   38    5   48 o   1.9274   0.6200  -0.0298   0.0516  -0.0325   0.0673  -0.0259   0.0806   1.8155   0.8282   2.0393   0.9228 -0.2237856 1.239988 
1 1 1   38    5   49 o   1.8307   0.5935  -0.0370   0.0493  -0.0393   0.0666  -0.0343   0.0734   1.7666   0.8133   1.8948   0.8646 -0.1282307 1.187020 
1 1 1   38    5   50 o   1.8543   0.5734  -0.0287   0.0442   0.0353   0.0628  -0.0920   0.0624   2.2624   0.9086   1.4462   0.6999 0.8161840 1.146869 
1 1 1   38    5   51 o   1.9690   0.5987   0.0032   0.0430  -0.0124   0.0601   0.0195   0.0614   1.8346   0.8149   2.1033   0.8774 -0.2687885 1.197492 
1 1 1   38    6    0 o   12.952   1.2846   1.7596   0.4588   1.7596   0.4588   1.7596   0.4588   12.952   1.8168   12.952   1.8168 0.000000 0.000000 
1 1 1   38    6    1 o   18.747   0.9107   3.5793   0.3413   3.7147   0.4879   3.4494   0.4777   19.097   1.2774   18.397   1.2984 0.6999950 1.821382 
1 1 1   38    6    2 o   19.971   0.8380   4.0528   0.3344   3.8414   0.4703   4.2691   0.4756   19.437   1.2098   20.504   1.1598 -1.067122 1.675990 
1 1 1   38    6    3 o   13.386   1.1680   1.8491   0.3126   1.8778   0.4387   1.8196   0.4455   13.498   1.6250   13.274   1.6780 0.2241287 2.335906 
1 1 1   38    6    4 o   29.056   0.6402   8.5242   0.3709   8.5279   0.5055   8.5200   0.5460   29.074   0.8693   29.038   0.9402 0.3524208E-01 1.280461 
1 1 1   38    6    5 o   5.8333   1.6874   0.1556   0.3163   0.2904   0.4509   0.0251   0.4437   6.2930   2.4655   5.3736   2.3044 0.9193749 3.374778 
1 1 1   38    6    6 f   8.9964   1.7275   0.8988   0.3191   0.8550   0.4543   0.9414   0.4483   8.7827   2.4786   9.2101   2.4071 -0.4273806 3.455081 
1 1 1   38    6    7 o   9.5518   1.6898   1.0202   0.3242   0.8635   0.4682   1.1646   0.4494   8.8134   2.5256   10.290   2.2457 -1.476977 3.379606 
1 1 1   38    6    8 o   21.998   0.7759   4.9167   0.3411   4.8295   0.4887   4.9996   0.4764   21.800   1.1209   22.195   1.0732 -0.3952503 1.551835 
1 1 1   38    6    9 f   21.038   0.7795   4.5020   0.3276   4.6265   0.4565   4.3699   0.4704   21.348   1.0692   20.728   1.1346 0.6199226 1.558981 
1 1 1   38    6   10 o   5.0652   1.5867  -0.0942   0.3119  -0.1416   0.4016  -0.0223   0.4951   4.6377   2.0813   5.4927   2.3957 -0.8549938 3.173461 
1 1 1   38    6   11 o   13.836   1.2168   1.9587   0.3316   1.8065   0.4268   2.1904   0.5265   13.202   1.6165   14.470   1.8192 -1.267977 2.433613 
1 1 1   38    6   12 o   11.404   1.4197   1.3669   0.3146   1.1852   0.4128   1.6186   0.4858   10.423   2.0535   12.386   1.9610 -1.963078 2.839445 
1 1 1   38    6   13 o   8.6698   1.6851   0.8395   0.2996   0.8200   0.3996   0.8645   0.4529   8.5737   2.2872   8.7659   2.4752 -0.1921911 3.370131 
1 1 1   38    6   14 o   9.8417   1.5766   1.0866   0.3024   1.1637   0.4074   0.9921   0.4512   10.306   2.0492   9.3776   2.3966 0.9282084 3.153275 
1 1 1   38    6   15 o   8.4497   1.5380   0.7905   0.2622   0.6812   0.3579   0.9172   0.3853   7.8256   2.1972   9.0738   2.1528 -1.248134 3.076027 
1 1 1   38    6   16 o   18.881   0.7217   3.6337   0.2717   3.7004   0.3724   3.5577   0.3973   19.081   0.9759   18.681   1.0635 0.3996716 1.443386 
1 1 1   38    6   17 o   10.044   1.2593   1.0784   0.2464   0.9370   0.3393   1.2362   0.3584   9.2349   1.9019   10.853   1.6511 -1.617840 2.518627 
1 1 1   38    6   18 o   7.9568   1.4244   0.7070   0.2292   0.5697   0.3225   0.8472   0.3258   7.1610   2.1104   8.7525   1.9136 -1.591483 2.848811 
1 1 1   38    6   19 o   17.223   0.6749   3.0215   0.2324   3.0605   0.3261   2.9812   0.3314   17.341   0.9402   17.106   0.9687 0.2353935 1.349889 
1 1 1   38    6   20 o   5.0235   1.4054   0.1669   0.2141   0.2773   0.2980   0.0488   0.3080   5.4922   2.0383   4.5548   1.9354 0.9374108 2.810829 
1 1 1   38    6   21 o   10.289   1.0782   1.1170   0.2215   1.1015   0.3208   1.1312   0.3062   10.204   1.5722   10.374   1.4758 -0.1702919 2.156365 
1 1 1   38    6   22 o   19.829   0.5682   4.0019   0.2251   3.8794   0.3224   4.1184   0.3144   19.523   0.8256   20.134   0.7808 -0.6111584 1.136324 
1 1 1   38    6   23 o   4.5156   1.3466   0.0733   0.2084   0.1263   0.3005   0.0242   0.2892   4.7447   1.9573   4.2866   1.8498 0.4581065 2.693146 
1 1 1   38    6   24 o   10.782   0.9616   1.2116   0.2046   0.9674   0.2733   1.5225   0.3085   9.5324   1.4336   12.032   1.2819 -2.499666 1.923153 
1 1 1   38    6   25 f   13.944   0.7210   2.0134   0.2009   2.1331   0.2852   1.8957   0.2829   14.368   0.9925   13.520   1.0462 0.8475599 1.442097 
1 1 1   38    6   26 f   11.145   0.8469   1.3092   0.1885   1.3892   0.2660   1.2286   0.2670   11.507   1.1560   10.784   1.2379 0.7225838 1.693790 
1 1 1   38    6   27 o   8.7371   0.9977   0.8252   0.1743   0.8103   0.2459   0.8402   0.2472   8.6534   1.4209   8.8207   1.4011 -0.1673069 1.995467 
1 1 1   38    6   28 o   7.5353   1.0484   0.6332   0.1549   0.7225   0.2216   0.5479   0.2166   8.1702   1.3559   6.9003   1.5993 1.269899 2.096722 
1 1 1   38    6   29 o   7.4155   1.1336   0.6441   0.1635   0.5526   0.2571   0.7062   0.2118   6.7612   1.8488   8.0699   1.3123 -1.308734 2.267199 
1 1 1   38    6   30 o   9.9861   0.7025   1.0497   0.1403   1.0624   0.1996   1.0373   0.1972   10.046   0.9935   9.9265   0.9934 0.1191893 1.404948 
1 1 1   38    6   31 o   10.577   0.6443   1.1734   0.1361   1.2421   0.1929   1.1053   0.1922   10.900   0.8847   10.255   0.9371 0.6446695 1.288697 
1 1 1   38    6   32 o   2.8528   0.9433  -0.1397   0.1340  -0.1687   0.1816  -0.1050   0.1986   2.6822   1.2682   3.0234   1.3967 -0.3411913 1.886575 
1 1 1   38    6   33 o   3.1834   0.9855  -0.0033   0.1217  -0.0653   0.1728   0.0578   0.1715   2.9233   1.3320   3.4434   1.4527 -0.5201271 1.970931 
1 1 1   38    6   34 f   9.2428   0.6066   0.9023   0.1121   0.9069   0.1598   0.8979   0.1573   9.2632   0.8628   9.2225   0.8529 0.4071236E-01 1.213176 
1 1 1   38    6   35 o   5.2061   0.9793   0.3290   0.1043   0.2954   0.1495   0.3609   0.1455   4.9172   1.4332   5.4950   1.3350 -0.5777612 1.958634 
1 1 1   38    6   36 o   3.3549   0.9597   0.0966   0.0997   0.0840   0.1469   0.1073   0.1358   3.3133   1.3679   3.3966   1.3463 -0.8329391E-01 1.919344 
1 1 1   38    6   37 o   5.2809   0.8870   0.3418   0.0925   0.3134   0.1338   0.3678   0.1280   5.0160   1.3168   5.5458   1.1887 -0.5297971 1.773955 
1 1 1   38    6   38 o   2.5400   0.8117  -0.0259   0.0887   0.0072   0.1259  -0.0586   0.1249   2.6920   1.1895   2.3881   1.1048 0.3039517 1.623469 
1 1 1   38    6   39 o   3.5250   0.8586   0.1332   0.0811   0.2283   0.1136   0.0345   0.1158   4.2961   1.2485   2.7540   1.1789 1.542042 1.717137 
1 1 1   38    6   40 o   3.7228   0.8604   0.1666   0.0736   0.1635   0.1022   0.1700   0.1062   3.6932   1.2050   3.7524   1.2284 -0.5918097E-01 1.720776 
1 1 1   38    6   41 o   2.3295   0.7319  -0.0145   0.0698   0.0245   0.0956  -0.0591   0.1022   2.5162   1.0741   2.1429   0.9945 0.3732326 1.463803 
1 1 1   38    6   42 o   2.1823   0.6962  -0.0272   0.0651   0.0021   0.0894  -0.0603   0.0951   2.3116   1.0131   2.0530   0.9553 0.2585182 1.392462 
1 1 1   38    6   43 o   2.5907   0.7451   0.0424   0.0626   0.0802   0.0853  -0.0018   0.0922   2.8619   1.0842   2.3195   1.0224 0.5423841 1.490229 
1 1 1   38    6   44 o   3.8766   0.7110   0.1712   0.0570   0.1172   0.0768   0.2374   0.0851   3.2055   1.0448   4.5476   0.9647 -1.342046 1.422040 
1 1 1   38    6   45 o   2.8027   0.7242   0.0713   0.0543   0.0326   0.0721   0.1222   0.0827   2.3386   0.9606   3.2668   1.0840 -0.9282846 1.448369 
1 1 1   38    6   46 o   2.7435   0.6771   0.0649   0.0498   0.0084   0.0672   0.1339   0.0743   2.0866   0.8958   3.4003   1.0157 -1.313665 1.354292 
1 1 1   38    6   47 o   1.7768   0.5793  -0.0524   0.0496  -0.0069   0.0684  -0.1030   0.0721   1.9948   0.8798   1.5587   0.7540 0.4360631 1.158662 
1 1 1   38    6   48 o   1.9770   0.6023   0.0007   0.0442   0.0256   0.0611  -0.0267   0.0640   2.1533   0.8843   1.8007   0.8179 0.3526154 1.204535 
1 1 1   38    6   49 o   3.0348   0.5993   0.1006   0.0389   0.0678   0.0526   0.1400   0.0577   2.5394   0.8647   3.5302   0.8301 -0.9907649 1.198611 
1 1 1   38    6   50 o   1.9840   0.5894   0.0141   0.0396   0.0129   0.0549   0.0153   0.0572   1.9581   0.8240   2.0099   0.8429 -0.5171752E-01 1.178710 
1 1 1   38    7    0 o   6.2551   2.1667   0.6142   0.4506   0.6142   0.4506   0.6142   0.4506   6.2551   3.0642   6.2551   3.0642 0.000000 0.000000 
1 1 1   38    7    1 o   4.4412   1.4551  -0.3316   0.3116  -0.4694   0.4617  -0.2163   0.4222   4.3035   2.0301   4.5790   2.0851 -0.2754874 2.910194 
1 1 1   38    7    2 f   8.9673   1.6513   0.8974   0.2991   0.9257   0.4264   0.8700   0.4198   9.1056   2.3312   8.8291   2.3393 0.2764978 3.302552 
1 1 1   38    7    3 o   9.5190   1.5813   1.0076   0.2974   0.8464   0.4195   1.1702   0.4215   8.7074   2.3532   10.331   2.1130 -1.623287 3.162632 
1 1 1   38    7    4 o   5.7437   1.6669   0.1634   0.3070   0.0974   0.4241   0.2361   0.4450   5.4583   2.2928   6.0290   2.4201 -0.5707355 3.333774 
1 1 1   38    7    5 o   6.5225   1.7064   0.3780   0.3025   0.5288   0.4175   0.2113   0.4388   7.1353   2.4359   5.9098   2.3904 1.225557 3.412860 
1 1 1   38    7    6 o   8.2476   1.7156   0.7509   0.3011   0.6723   0.4054   0.8476   0.4499   7.8107   2.3801   8.6845   2.4715 -0.8738050 3.431213 
1 1 1   38    7    7 o   5.1938   1.5646  -0.0566   0.3001  -0.3494   0.4074   0.2911   0.4439   4.1772   1.9557   6.2104   2.4427 -2.033170 3.129164 
1 1 1   38    7    8 o   9.8184   1.5782   1.0702   0.3030   0.9854   0.4156   1.1664   0.4427   9.3951   2.2400   10.242   2.2238 -0.8467073 3.156374 
1 1 1   38    7    9 o   6.4521   1.6749   0.3693   0.2977   0.5759   0.4019   0.1182   0.4431   7.3063   2.3899   5.5978   2.3472 1.708490 3.349811 
1 1 1   38    7   10 o   10.722   1.4275   1.2508   0.2976   1.2955   0.4007   1.1960   0.4443   11.087   1.8072   10.357   2.2102 0.7304144 2.854997 
1 1 1   38    7   11 o   17.023   0.8464   3.0039   0.2843   3.2815   0.3848   2.6705   0.4218   17.939   1.0726   16.107   1.3095 1.832191 1.692719 
1 1 1   38    7   12 o   9.7074   1.3596   1.0300   0.2544   0.9332   0.3495   1.1392   0.3710   9.1965   1.9584   10.218   1.8865 -1.021686 2.719175 
1 1 1   38    7   13 o   10.042   1.2520   1.0827   0.2452   1.1041   0.3352   1.0581   0.3596   10.257   1.6338   9.8257   1.8976 0.4317608 2.504073 
1 1 1   38    7   14 o   23.383   0.5695   5.5292   0.2657   5.4407   0.3626   5.6320   0.3906   23.189   0.7818   23.577   0.8283 -0.3874416 1.138945 
1 1 1   38    7   15 o   14.934   0.7776   2.2845   0.2322   2.3019   0.3248   2.2662   0.3320   14.997   1.0829   14.870   1.1164 0.1276264 1.555294 
1 1 1   38    7   16 o   6.4383   1.4833   0.4483   0.2194   0.4154   0.3078   0.4822   0.3127   6.2492   2.0915   6.6273   2.1038 -0.3780880 2.966566 
1 1 1   38    7   17 o   5.9708   1.4621   0.3698   0.2131   0.3794   0.3043   0.3607   0.2986   6.0285   2.0785   5.9132   2.0568 0.1153111 2.924128 
1 1 1   38    7   18 o   21.274   0.5331   4.5857   0.2267   4.4587   0.3159   4.7206   0.3256   20.971   0.7533   21.578   0.7545 -0.6067066 1.066142 
1 1 1   38    7   19 o   11.130   0.9019   1.2908   0.2006   1.2182   0.2782   1.3694   0.2894   10.799   1.2882   11.460   1.2625 -0.6604929 1.803717 
1 1 1   38    7   20 o   7.0964   1.3276   0.5714   0.1942   0.4400   0.2691   0.7143   0.2805   6.2472   1.9466   7.9456   1.8058 -1.698419 2.655268 
1 1 1   38    7   21 o   6.3038   1.3471   0.4518   0.1870   0.5407   0.2621   0.3598   0.2667   6.8651   1.8622   5.7425   1.9470 1.122618 2.694180 
1 1 1   38    7   22 o   6.5173   1.3111   0.4877   0.1794   0.4442   0.2510   0.5331   0.2565   6.2316   1.8679   6.8031   1.8404 -0.5714426 2.622206 
1 1 1   38    7   23 o   5.5092   1.3649   0.3277   0.1860   0.3483   0.2709   0.3093   0.2559   5.6356   1.9591   5.3828   1.9010 0.2527671 2.729826 
1 1 1   38    7   24 o   15.484   0.5904   2.4582   0.1826   2.6270   0.2645   2.3043   0.2525   15.996   0.8267   14.973   0.8430 1.022511 1.180706 
1 1 1   38    7   25 o   6.4189   1.2246   0.4837   0.1710   0.2766   0.2450   0.6807   0.2389   5.1110   1.8544   7.7269   1.5998 -2.615905 2.449143 
1 1 1   38    7   26 o   13.910   0.6428   2.0091   0.1782   2.0064   0.2422   2.0122   0.2631   13.922   0.8698   13.898   0.9466 0.2371407E-01 1.285545 
1 1 1   38    7   27 o   9.1258   0.8683   0.8963   0.1584   0.8739   0.2238   0.9189   0.2244   9.0035   1.2427   9.2481   1.2132 -0.2446127 1.736674 
1 1 1   38    7   28 o   3.8443   1.1340   0.0142   0.1539   0.2308   0.2348  -0.1492   0.2039   4.7326   1.7969   2.9560   1.3839 1.776566 2.268011 
1 1 1   38    7   29 o   4.4246   1.1567   0.1847   0.1439   0.0536   0.2030   0.3170   0.2039   3.6717   1.5661   5.1775   1.7025 -1.505781 2.313314 
1 1 1   38    7   30 o   10.228   0.6468   1.0952   0.1319   1.1795   0.1967   1.0264   0.1777   10.575   0.9299   9.8811   0.8993 0.6936989 1.293619 
1 1 1   38    7   31 o   5.1878   1.0978   0.3263   0.1260   0.3945   0.1713   0.2458   0.1861   5.7574   1.4797   4.6182   1.6222 1.139201 2.195699 
1 1 1   38    7   32 o   5.7810   0.9785   0.3968   0.1120   0.3589   0.1602   0.4331   0.1566   5.4674   1.4433   6.0946   1.3217 -0.6272292 1.957050 
1 1 1   38    7   33 o   3.8079   1.0281   0.1502   0.1090   0.1560   0.1502   0.1437   0.1583   3.8351   1.4425   3.7808   1.4652 0.5433226E-01 2.056136 
1 1 1   38    7   34 o   3.4371   0.9648   0.1074   0.0994   0.1375   0.1442   0.0801   0.1373   3.6376   1.4008   3.2367   1.3270 0.4008458 1.929549 
1 1 1   38    7   35 o   9.4598   0.4901   0.9414   0.0924   0.9773   0.1378   0.9120   0.1245   9.6059   0.7171   9.3136   0.6683 0.2923050 0.9802664 
1 1 1   38    7   36 o   2.4070   0.7927  -0.0715   0.0927  -0.0571   0.1382  -0.0833   0.1251   2.5201   1.1646   2.2939   1.0757 0.2261472 1.585366 
1 1 1   38    7   37 o   6.6614   0.6602   0.5013   0.0817   0.6736   0.1176   0.3406   0.1136   7.9399   0.7406   5.3830   1.0930 2.556880 1.320334 
1 1 1   38    7   38 o   3.3419   0.8673   0.1238   0.0766   0.1421   0.1068   0.1044   0.1100   3.4944   1.2286   3.1895   1.2246 0.3048458 1.734630 
1 1 1   38    7   39 o   2.2025   0.7173  -0.0591   0.0751  -0.0066   0.1015  -0.1223   0.1115   2.3908   1.0608   2.0142   0.9659 0.3765833 1.434693 
1 1 1   38    7   40 o   3.8998   0.7804   0.1767   0.0668   0.1080   0.0916   0.2548   0.0977   3.1482   1.1347   4.6514   1.0717 -1.503227 1.560827 
1 1 1   38    7   41 o   4.5329   0.7479   0.2325   0.0662   0.1807   0.0856   0.3095   0.1045   3.9109   1.0655   5.1549   1.0498 -1.244016 1.495821 
1 1 1   38    7   42 o   2.5595   0.7414   0.0437   0.0606   0.0515   0.0833   0.0350   0.0883   2.6001   1.0455   2.5189   1.0516 0.8117962E-01 1.482888 
1 1 1   38    7   43 o   5.3349   0.5004   0.2962   0.0527   0.2397   0.0696   0.3721   0.0806   4.7386   0.7345   5.9312   0.6799 -1.192649 1.000895 
1 1 1   38    7   44 o   1.9786   0.6320  -0.0387   0.0547  -0.0859   0.0753   0.0142   0.0798   1.6752   0.8009   2.2821   0.9779 -0.6068968 1.264004 
1 1 1   38    7   45 o   2.2040   0.6510   0.0205   0.0485   0.0400   0.0664  -0.0018   0.0710   2.3448   0.9375   2.0632   0.9034 0.2815883 1.301949 
1 1 1   38    7   46 o   2.3836   0.6296   0.0281   0.0461  -0.0382   0.0629   0.1050   0.0678   1.7145   0.7898   3.0527   0.9806 -1.338190 1.259101 
1 1 1   38    7   47 o   2.1230   0.6238   0.0213   0.0436   0.0207   0.0611   0.0218   0.0623   2.1107   0.8776   2.1353   0.8868 -0.2450752E-01 1.247649 
1 1 1   38    7   48 o   3.8525   0.4815   0.1593   0.0361   0.1615   0.0490   0.1567   0.0535   3.9244   0.6243   3.7806   0.7332 0.1438093 0.9629542 
1 1 1   38    8    0 o   16.352   0.9055   2.7604   0.4137   2.7604   0.4137   2.7604   0.4137   16.352   1.2806   16.352   1.2806 0.000000 0.000000 
1 1 1   38    8    1 o   19.400   0.8231   3.8538   0.3193   3.9450   0.4524   3.7634   0.4508   19.633   1.1521   19.167   1.1759 0.4662933 1.646250 
1 1 1   38    8    2 o   22.703   0.6698   5.2364   0.3041   5.3123   0.4310   5.1612   0.4293   22.869   0.9422   22.537   0.9523 0.3312683 1.339687 
1 1 1   38    8    3 o   27.142   0.5840   7.4516   0.3169   7.2356   0.4412   7.6818   0.4555   26.737   0.8250   27.548   0.8267 -0.8112316 1.167978 
1 1 1   38    8    4 o   7.1496   1.6733   0.5519   0.2780   0.5128   0.3787   0.5975   0.4093   6.9220   2.3201   7.3772   2.4118 -0.4552331 3.346587 
1 1 1   38    8    5 o   7.1587   1.6555   0.5571   0.2726   0.5140   0.3744   0.6057   0.3977   6.9165   2.3069   7.4009   2.3750 -0.4843512 3.310947 
1 1 1   38    8    6 o   14.059   1.0579   2.0749   0.2946   2.3422   0.4109   1.7924   0.4225   15.045   1.3658   13.074   1.6159 1.971120 2.115790 
1 1 1   38    8    7 f   13.741   1.0066   1.9506   0.2758   1.7707   0.3760   2.1604   0.4060   13.052   1.4402   14.430   1.4067 -1.377565 2.013222 
1 1 1   38    8    8 o   7.6795   1.5415   0.6451   0.2537   0.4504   0.3428   0.8811   0.3774   6.5243   2.2072   8.8346   2.1526 -2.310284 3.083089 
1 1 1   38    8    9 o   5.8060   1.5490   0.2779   0.2506   0.1410   0.3422   0.4364   0.3681   5.1147   2.0958   6.4973   2.2815 -1.382686 3.098065 
1 1 1   38    8   10 o   9.0475   1.3833   0.8939   0.2419   0.7614   0.3195   1.0718   0.3703   8.2565   1.9613   9.8385   1.9514 -1.581956 2.766667 
1 1 1   38    8   11 o   7.7149   1.4478   0.6856   0.2395   0.9222   0.3244   0.4017   0.3553   9.1466   1.8378   6.2832   2.2378 2.863479 2.895682 
1 1 1   38    8   12 o   8.5776   1.3673   0.8367   0.2301   0.9887   0.3151   0.6632   0.3367   9.5150   1.7190   7.6401   2.1267 1.874917 2.734557 
1 1 1   38    8   13 o   5.4043   1.4158   0.2391   0.2139   0.0603   0.2983   0.4282   0.3068   4.5214   1.9123   6.2871   2.0883 -1.765772 2.831542 
1 1 1   38    8   14 o   12.112   0.8806   1.5256   0.2131   1.5862   0.2988   1.4630   0.3039   12.371   1.2077   11.854   1.2821 0.5165930 1.761295 
1 1 1   38    8   15 o   15.607   0.6819   2.4940   0.2116   2.1482   0.2931   2.8706   0.3058   14.458   1.0135   16.756   0.9126 -2.297957 1.363850 
1 1 1   38    8   16 o   7.7892   1.3123   0.6931   0.2029   0.8112   0.2855   0.5727   0.2883   8.5187   1.7357   7.0598   1.9687 1.458870 2.624606 
1 1 1   38    8   17 o   22.679   0.4841   5.2169   0.2196   5.1814   0.3079   5.2536   0.3132   22.603   0.6811   22.756   0.6881 -0.1536217 0.9681939 
1 1 1   38    8   18 o   9.1315   1.0739   0.9090   0.1910   0.8296   0.2724   0.9858   0.2679   8.6307   1.6372   9.6323   1.3904 -1.001641 2.147891 
1 1 1   38    8   19 o   12.346   0.7656   1.5852   0.1890   1.6050   0.2687   1.5657   0.2660   12.423   1.0813   12.269   1.0841 0.1543617 1.531151 
1 1 1   38    8   20 o   18.908   0.5111   3.6417   0.1932   3.5500   0.2700   3.7380   0.2767   18.664   0.7232   19.152   0.7223 -0.4883595 1.022109 
1 1 1   38    8   21 o   3.6321   1.1507  -0.0579   0.1730  -0.0391   0.2467  -0.0762   0.2428   3.7090   1.6487   3.5552   1.6057 0.1538553 2.301403 
1 1 1   38    8   22 o   5.5857   1.2599   0.3552   0.1633   0.2480   0.2339   0.4572   0.2282   4.9189   1.8093   6.2525   1.7539 -1.333647 2.519863 
1 1 1   38    8   23 o   10.886   0.7267   1.2427   0.1582   1.2041   0.2230   1.2818   0.2244   10.709   1.0411   11.063   1.0140 -0.3537226 1.453302 
1 1 1   38    8   24 o   9.4078   0.7881   0.9379   0.1480   0.8578   0.2054   1.0244   0.2134   8.9761   1.1441   9.8396   1.0843 -0.8635368 1.576277 
1 1 1   38    8   25 o   3.4583   1.0600  -0.0144   0.1418   0.1118   0.1995  -0.1429   0.2015   3.9576   1.6075   2.9590   1.3821 0.9986048 2.119939 
1 1 1   38    8   26 o   5.9508   1.1431   0.4256   0.1437   0.3080   0.2080   0.5329   0.1987   5.1320   1.7194   6.7695   1.5069 -1.637417 2.286293 
1 1 1   38    8   27 o   6.3492   1.0788   0.4720   0.1374   0.6106   0.2007   0.3498   0.1885   7.2862   1.4278   5.4121   1.6177 1.874010 2.157670 
1 1 1   38    8   28 o   6.5387   1.0185   0.5071   0.1344   0.3274   0.1932   0.6754   0.1871   5.2127   1.6537   7.8648   1.1892 -2.652139 2.036925 
1 1 1   38    8   29 o   6.7115   0.9858   0.5257   0.1280   0.4997   0.1823   0.5510   0.1798   6.5124   1.4382   6.9106   1.3487 -0.3982186 1.971665 
1 1 1   38    8   30 o   11.039   0.5685   1.2955   0.1238   1.1105   0.1802   1.4609   0.1704   10.230   0.8808   11.848   0.7191 -1.617777 1.137076 
1 1 1   38    8   31 o   3.2509   0.9810   0.0400   0.1136   0.1056   0.1690  -0.0141   0.1535   3.5984   1.4735   2.9034   1.2953 0.6949818 1.961914 
1 1 1   38    8   32 o   8.2186   0.6009   0.7253   0.0985   0.7202   0.1441   0.7298   0.1350   8.1698   0.8819   8.2674   0.8164 -0.9759045E-01 1.201774 
1 1 1   38    8   33 o   3.3395   0.9347   0.1023   0.0952   0.0451   0.1367   0.1562   0.1326   2.9913   1.2809   3.6878   1.3617 -0.6964257 1.869470 
1 1 1   38    8   34 o   3.6286   0.9040   0.1370   0.0899   0.2525   0.1294   0.0292   0.1250   4.4594   1.3417   2.7978   1.2118 1.661644 1.807935 
1 1 1   38    8   35 o   7.8227   0.5288   0.6545   0.0827   0.6605   0.1186   0.6488   0.1154   7.8522   0.7554   7.7932   0.7401 0.5899286E-01 1.057537 
1 1 1   38    8   36 o   3.8447   0.8901   0.1786   0.0804   0.2214   0.1140   0.1364   0.1133   4.2290   1.2572   3.4604   1.2604 0.7686541 1.780239 
1 1 1   38    8   37 o   8.5485   0.4133   0.7635   0.0704   0.7853   0.0967   0.7388   0.1028   8.6958   0.5558   8.4013   0.6117 0.2945442 0.8265164 
1 1 1   38    8   38 o   4.5855   0.7895   0.2511   0.0718   0.2446   0.1032   0.2572   0.0999   4.5096   1.1424   4.6613   1.0901 -0.1516848 1.579072 
1 1 1   38    8   39 o   2.7333   0.7843   0.0508   0.0692   0.0931   0.0948   0.0027   0.1011   3.0279   1.1443   2.4387   1.0728 0.5891128 1.568561 
1 1 1   38    8   40 o   4.6470   0.6696   0.2429   0.0612   0.1834   0.0839   0.3107   0.0895   3.9486   1.0453   5.3455   0.8372 -1.396929 1.339241 
1 1 1   38    8   41 o   3.2078   0.7863   0.1158   0.0612   0.1212   0.0796   0.1080   0.0958   3.2528   1.0637   3.1628   1.1584 0.8997297E-01 1.572678 
1 1 1   38    8   42 o   3.3700   0.7173   0.1319   0.0540   0.1661   0.0740   0.0929   0.0791   3.7878   0.9718   2.9523   1.0555 0.8355596 1.434694 
1 1 1   38    8   43 o   2.5083   0.7020   0.0502   0.0523   0.0450   0.0757   0.0550   0.0723   2.4782   0.9966   2.5384   0.9890 -0.6019163E-01 1.404062 
1 1 1   38    8   44 o   1.7996   0.5857  -0.0403   0.0487  -0.0468   0.0670  -0.0330   0.0710   1.7307   0.8039   1.8686   0.8521 -0.1379169 1.171447 
1 1 1   38    8   45 o   2.5089   0.6527   0.0596   0.0440   0.0797   0.0601   0.0362   0.0648   2.7252   0.9240   2.2926   0.9221 0.4326458 1.305372 
1 1 1   38    8   46 o   2.0085   0.5995   0.0108   0.0421   0.0306   0.0565  -0.0139   0.0632   2.1456   0.8620   1.8715   0.8333 0.2741129 1.198925 
1 1 1   38    8   47 o   2.7819   0.6109   0.0855   0.0374   0.0836   0.0504   0.0877   0.0558   2.7496   0.8393   2.8143   0.8878 -0.6475067E-01 1.221751 
1 1 1   38    9    0 o   14.921   0.8363   2.3016   0.3486   2.3016   0.3486   2.3016   0.3486   14.921   1.1827   14.921   1.1827 0.000000 0.000000 
1 1 1   38    9    1 o   10.293   1.1559   1.1222   0.2377   1.1126   0.3422   1.1312   0.3305   10.237   1.6716   10.348   1.5969 -0.1114292 2.311734 
1 1 1   38    9    2 o   34.841   0.4361   12.232   0.3037   12.488   0.4395   11.998   0.4201   35.187   0.6245   34.496   0.6088 0.6902695 0.8721902 
1 1 1   38    9    3 o   26.544   0.5063   7.1242   0.2686   7.2061   0.3883   7.0489   0.3720   26.686   0.7275   26.403   0.7045 0.2829304 1.012698 
1 1 1   38    9    4 o   18.026   0.7564   3.3297   0.2719   3.2740   0.3699   3.3951   0.4011   17.877   1.0347   18.175   1.1035 -0.2976246 1.512717 
1 1 1   38    9    5 o   14.417   0.9006   2.1795   0.2555   1.7569   0.3629   2.5950   0.3598   12.961   1.3999   15.873   1.1335 -2.911345 1.801248 
1 1 1   38    9    6 f   6.1614   1.6159   0.3710   0.2644   0.3333   0.3602   0.4151   0.3893   5.9387   2.2338   6.3841   2.3355 -0.4454622 3.231792 
1 1 1   38    9    7 o   17.688   0.7069   3.2168   0.2487   3.3255   0.3380   3.0885   0.3671   18.041   0.9367   17.335   1.0589 0.7059917 1.413762 
1 1 1   38    9    8 o   9.2574   1.3110   0.9589   0.2336   0.9622   0.3171   0.9550   0.3453   9.3195   1.7656   9.1953   1.9385 0.1242189 2.621987 
1 1 1   38    9    9 o   6.6834   1.5408   0.4974   0.2389   0.3966   0.3296   0.6091   0.3469   6.1137   2.1575   7.2532   2.2002 -1.139533 3.081551 
1 1 1   38    9   10 o   8.6927   1.2468   0.8468   0.2092   0.8800   0.2892   0.8103   0.3029   8.9159   1.6832   8.4695   1.8398 0.4464035 2.493624 
1 1 1   38    9   11 o   12.197   0.8712   1.5582   0.2117   1.6231   0.2917   1.4859   0.3079   12.493   1.1675   11.901   1.2935 0.5919867 1.742442 
1 1 1   38    9   12 o   12.920   0.8638   1.7583   0.2208   1.8617   0.2976   1.6318   0.3293   13.394   1.1111   12.445   1.3228 0.9485235 1.727517 
1 1 1   38    9   13 o   4.5332   1.3067   0.1011   0.1934  -0.0353   0.2712   0.2422   0.2758   3.9411   1.7431   5.1253   1.9472 -1.184121 2.613459 
1 1 1   38    9   14 o   12.062   0.7950   1.5139   0.1914   1.6571   0.2753   1.3802   0.2661   12.627   1.0902   11.496   1.1575 1.130759 1.590080 
1 1 1   38    9   15 o   5.2808   1.2955   0.2575   0.1837   0.4817   0.2621   0.0411   0.2576   6.4537   1.9029   4.1079   1.7584 2.345827 2.590945 
1 1 1   38    9   16 o   19.822   0.4905   3.9982   0.1944   3.9430   0.2748   4.0536   0.2752   19.683   0.6981   19.961   0.6892 -0.2785854 0.9809916 
1 1 1   38    9   17 o   22.014   0.4506   4.8970   0.1978   4.5767   0.2680   5.2810   0.2933   21.230   0.6311   22.798   0.6433 -1.568407 0.9011970 
1 1 1   38    9   18 o   18.610   0.4849   3.5293   0.1805   3.4540   0.2523   3.6082   0.2582   18.407   0.6854   18.813   0.6863 -0.4061489 0.9698910 
1 1 1   38    9   19 o   11.348   0.7390   1.3509   0.1674   1.2502   0.2359   1.4529   0.2375   10.903   1.0817   11.793   1.0071 -0.8894262 1.477939 
1 1 1   38    9   20 o   7.5791   1.0708   0.6500   0.1589   0.4398   0.2196   0.8810   0.2302   6.1097   1.7229   9.0485   1.2721 -2.938781 2.141682 
1 1 1   38    9   21 f   19.604   0.4233   3.9152   0.1658   4.0805   0.2334   3.7469   0.2355   20.031   0.5826   19.177   0.6141 0.8539734 0.8465016 
1 1 1   38    9   22 o   4.0536   1.1541   0.1192   0.1463   0.1847   0.2048   0.0510   0.2090   4.3805   1.6741   3.7266   1.5893 0.6539435 2.308285 
1 1 1   38    9   23 o   8.3949   0.8406   0.7613   0.1411   0.7725   0.1996   0.7500   0.1996   8.4616   1.1794   8.3281   1.1982 0.1334667 1.681213 
1 1 1   38    9   24 o   4.2966   1.1260   0.1764   0.1350   0.0674   0.1915   0.2840   0.1903   3.6556   1.5384   4.9377   1.6447 -1.282012 2.251985 
1 1 1   38    9   25 o   7.9627   0.8161   0.6893   0.1294   0.7566   0.1830   0.6219   0.1831   8.3860   1.0909   7.5395   1.2141 0.8465085 1.632226 
1 1 1   38    9   26 o   9.3406   0.6641   0.9250   0.1238   0.9963   0.1765   0.8560   0.1737   9.7116   0.9089   8.9696   0.9685 0.7419281 1.328224 
1 1 1   38    9   27 o   3.3966   1.0276   0.0312   0.1250   0.1176   0.1897  -0.0352   0.1663   3.8307   1.5635   2.9625   1.3339 0.8682108 2.055189 
1 1 1   38    9   28 o   5.8774   1.0152   0.4132   0.1179   0.4668   0.1783   0.3716   0.1571   6.2040   1.4597   5.5509   1.4113 0.6531177 2.030384 
1 1 1   38    9   29 o   3.6062   1.0194   0.1182   0.1126   0.0765   0.1670   0.1529   0.1525   3.4161   1.4372   3.7962   1.4462 -0.3800828 2.038849 
1 1 1   38    9   30 o   4.3025   1.0072   0.2286   0.1061   0.1402   0.1571   0.3028   0.1438   3.6845   1.4518   4.9205   1.3965 -1.236068 2.014488 
1 1 1   38    9   31 o   2.9992   0.9381   0.0153   0.1087   0.0592   0.1722  -0.0138   0.1402   3.2744   1.4203   2.7240   1.2257 0.5503209 1.876101 
1 1 1   38    9   32 f   8.4588   0.5764   0.7790   0.0968   0.7131   0.1407   0.8382   0.1334   8.0705   0.8719   8.8470   0.7541 -0.7765150 1.152798 
1 1 1   38    9   33 o   2.4021   0.7895  -0.0933   0.0952  -0.1941   0.1363   0.0028   0.1331   2.0753   1.0118   2.7289   1.2122 -0.6536219 1.578955 
1 1 1   38    9   34 o   7.2602   0.5776   0.5631   0.0832   0.5073   0.1098   0.6386   0.1277   6.8535   0.8008   7.6669   0.8325 -0.8134332 1.155136 
1 1 1   38    9   35 o   5.2434   0.7522   0.3221   0.0761   0.3369   0.1050   0.3058   0.1103   5.4121   1.0076   5.0747   1.1172 0.3373966 1.504458 
1 1 1   38    9   36 o   2.6297   0.7832   0.0019   0.0771  -0.0990   0.1081   0.1064   0.1100   2.0539   0.9746   3.2055   1.2264 -1.151595 1.566495 
1 1 1   38    9   37 o   2.8492   0.7813   0.0481   0.0718   0.1460   0.1010  -0.0515   0.1019   3.5251   1.1984   2.1733   1.0027 1.351821 1.562539 
1 1 1   38    9   38 o   3.0772   0.8046   0.0849   0.0694   0.1623   0.1031   0.0205   0.0939   3.6804   1.2103   2.4740   1.0606 1.206415 1.609251 
1 1 1   38    9   39 o   2.8303   0.7717   0.0748   0.0618   0.0657   0.0859   0.0845   0.0890   2.7383   1.0752   2.9224   1.1074 -0.1840596 1.543486 
1 1 1   38    9   40 o   2.4852   0.7225   0.0378   0.0579   0.0223   0.0810   0.0539   0.0828   2.3536   0.9961   2.6168   1.0467 -0.2632415 1.444923 
1 1 1   38    9   41 o   2.9962   0.7514   0.0951   0.0563   0.0798   0.0753   0.1145   0.0847   2.8020   1.0272   3.1904   1.0970 -0.3883631 1.502842 
1 1 1   38    9   42 o   2.7763   0.6976   0.0727   0.0514   0.1234   0.0745   0.0265   0.0711   3.2749   1.0247   2.2777   0.9467 0.9972134 1.395147 
1 1 1   38    9   43 o   2.5221   0.6297   0.0409   0.0468  -0.0353   0.0650   0.1234   0.0676   1.7643   0.8085   3.2799   0.9657 -1.515645 1.259448 
1 1 1   38    9   44 o   2.5875   0.6530   0.0598   0.0454   0.0173   0.0625   0.1072   0.0660   2.0976   0.8804   3.0774   0.9647 -0.9798365 1.306097 
1 1 1   38    9   45 o   3.0144   0.6300   0.0909   0.0429   0.0439   0.0555   0.1611   0.0678   2.2734   0.8705   3.7553   0.9110 -1.481948 1.260054 
1 1 1   38    9   46 o   1.9943   0.6332  -0.0209   0.0530  -0.0002   0.0703  -0.0482   0.0807   2.0648   0.9015   1.9238   0.8894 0.1409355 1.266368 
1 1 1   38   10    0 o   2.4367   1.1973  -0.1755   0.2736  -0.1755   0.2736  -0.1755   0.2736   2.4367   1.6933   2.4367   1.6933 0.000000 0.000000 
1 1 1   38   10    1 o   17.921   0.6551   3.2971   0.2346   3.2848   0.3384   3.3086   0.3255   17.879   0.9464   17.963   0.9061 -0.8475685E-01 1.310172 
1 1 1   38   10    2 o   15.904   0.6996   2.6139   0.2218   2.8011   0.3100   2.4177   0.3174   16.512   0.9388   15.296   1.0375 1.216618 1.399164 
1 1 1   38   10    3 o   5.2070   1.3994   0.2124   0.2114   0.0357   0.2906   0.4111   0.3081   4.3190   1.8588   6.0951   2.0923 -1.776096 2.798757 
1 1 1   38   10    4 o   6.7741   1.4083   0.5259   0.2156   0.7377   0.3018   0.3053   0.3080   7.9986   1.9101   5.5497   2.0699 2.448960 2.816548 
1 1 1   38   10    5 o   11.741   0.8904   1.4481   0.2090   1.4315   0.2929   1.4652   0.2985   11.674   1.2543   11.807   1.2640 -0.1323376 1.780751 
1 1 1   38   10    6 o   6.2076   1.3824   0.4164   0.2009   0.2356   0.2735   0.6283   0.2961   5.0759   1.9360   7.3393   1.9738 -2.263464 2.764735 
1 1 1   38   10    7 o   11.173   0.9344   1.3195   0.2083   1.3044   0.2844   1.3370   0.3059   11.124   1.2784   11.223   1.3631 -0.9856796E-01 1.868729 
1 1 1   38   10    8 f   15.736   0.6615   2.5335   0.2073   2.2338   0.2820   2.8855   0.3057   14.719   0.9581   16.752   0.9124 -2.033456 1.322991 
1 1 1   38   10    9 o   11.927   0.8071   1.4884   0.1920   1.3649   0.2706   1.6139   0.2726   11.407   1.1859   12.447   1.0951 -1.039989 1.614186 
1 1 1   38   10   10 o   16.717   0.5992   2.8672   0.1999   2.8577   0.2923   2.8755   0.2739   16.676   0.8765   16.757   0.8174 -0.8124924E-01 1.198479 
1 1 1   38   10   11 o   5.9989   1.2953   0.4053   0.1802   0.5813   0.2536   0.2257   0.2561   7.0817   1.7887   4.9161   1.8739 2.165675 2.590543 
1 1 1   38   10   12 o   9.4489   0.9529   0.9568   0.1796   1.0378   0.2550   0.8772   0.2529   9.8712   1.2918   9.0266   1.4011 0.8445768 1.905782 
1 1 1   38   10   13 o   4.7358   1.3244   0.1787   0.1843   0.1217   0.2398   0.2609   0.2878   4.3035   1.7575   5.1681   1.9816 -0.8646359 2.648726 
1 1 1   38   10   14 o   3.7428   1.1615  -0.0096   0.1664  -0.0510   0.2225   0.0427   0.2506   3.4694   1.5533   4.0163   1.7273 -0.5469272 2.322990 
1 1 1   38   10   15 o   4.4058   1.2460   0.1470   0.1680   0.0838   0.2337   0.2147   0.2418   4.0705   1.7056   4.7412   1.8168 -0.6707268 2.491921 
1 1 1   38   10   16 o   7.7242   1.0909   0.6791   0.1650   0.7796   0.2305   0.5734   0.2364   8.4660   1.3610   6.9824   1.7053 1.483590 2.181826 
1 1 1   38   10   17 o   4.4851   1.2146   0.1652   0.1595   0.0367   0.2194   0.3093   0.2324   3.7517   1.6150   5.2185   1.8145 -1.466773 2.429155 
1 1 1   38   10   18 o   7.0784   1.1225   0.5832   0.1547   0.5714   0.2107   0.5970   0.2279   7.0254   1.5414   7.1314   1.6322 -0.1059251 2.244942 
1 1 1   38   10   19 o   8.1183   0.9713   0.7280   0.1520   0.5700   0.2051   0.9206   0.2265   7.0182   1.5048   9.2184   1.2286 -2.200238 1.942639 
1 1 1   38   10   20 o   10.506   0.7105   1.1708   0.1490   1.2236   0.2075   1.1146   0.2140   10.775   0.9627   10.237   1.0452 0.5381432 1.420973 
1 1 1   38   10   21 o   11.860   0.6136   1.4718   0.1452   1.4761   0.1992   1.4669   0.2122   11.897   0.8370   11.824   0.8976 0.7369995E-01 1.227242 
1 1 1   38   10   22 f   3.6038   1.0823   0.0540   0.1376   0.1056   0.1901  -0.0030   0.1996   3.8190   1.5630   3.3886   1.4975 0.4304481 2.164557 
1 1 1   38   10   23 o   16.854   0.4020   2.9009   0.1354   2.7583   0.1889   3.0518   0.1943   16.424   0.5750   17.284   0.5620 -0.8601284 0.8040283 
1 1 1   38   10   24 o   3.8028   1.0691   0.1258   0.1224   0.1577   0.1739   0.0944   0.1724   3.9883   1.5377   3.6173   1.4857 0.3710017 2.138189 
1 1 1   38   10   25 o   2.9304   0.9347  -0.0487   0.1187   0.0264   0.1669  -0.1256   0.1688   3.2125   1.3959   2.6483   1.2433 0.5642149 1.869300 
1 1 1   38   10   26 o   3.5615   1.0406   0.0963   0.1222   0.0296   0.1920   0.1417   0.1583   3.3669   1.4800   3.7561   1.4631 -0.3891706 2.081123 
1 1 1   38   10   27 o   4.3689   1.0254   0.2305   0.1080   0.3099   0.1547   0.1550   0.1508   4.9602   1.4618   3.7776   1.4384 1.182580 2.050835 
1 1 1   38   10   28 o   4.4033   1.0122   0.2448   0.1021   0.2645   0.1472   0.2266   0.1418   4.5525   1.4434   4.2541   1.4195 0.2983189 2.024416 
1 1 1   38   10   29 o   6.7296   0.7696   0.5154   0.1030   0.4780   0.1374   0.5636   0.1558   6.4739   1.0609   6.9853   1.1151 -0.5113959 1.539115 
1 1 1   38   10   30 o   3.6351   0.9863   0.1480   0.1017   0.1116   0.1438   0.1844   0.1438   3.3891   1.3695   3.8811   1.4196 -0.4920101 1.972517 
1 1 1   38   10   31 o   4.6907   0.9508   0.2800   0.0939   0.2652   0.1340   0.2944   0.1316   4.5539   1.3649   4.8275   1.3241 -0.2735806 1.901626 
1 1 1   38   10   32 o   3.3068   0.9087   0.1065   0.0904   0.0351   0.1345   0.1654   0.1221   2.9007   1.2568   3.7129   1.3127 -0.8122289 1.817348 
1 1 1   38   10   33 o   2.7928   0.8337   0.0264   0.0839   0.1043   0.1191  -0.0502   0.1182   3.2309   1.2671   2.3547   1.0838 0.8762112 1.667341 
1 1 1   38   10   34 o   4.1058   0.8921   0.2082   0.0823   0.2568   0.1156   0.1583   0.1171   4.5627   1.2364   3.6490   1.2863 0.9137776 1.784142 
1 1 1   38   10   35 o   3.2778   0.8965   0.1059   0.0860   0.1548   0.1208   0.0557   0.1224   3.6261   1.3036   2.9294   1.2311 0.6967499 1.793015 
1 1 1   38   10   36 f   4.9708   0.6892   0.2788   0.0670   0.2192   0.0916   0.3475   0.0983   4.3083   1.0671   5.6333   0.8726 -1.324967 1.378444 
1 1 1   38   10   37 o   4.1311   0.7464   0.2007   0.0620   0.1869   0.0857   0.2159   0.0897   3.9800   1.0578   4.2822   1.0534 -0.3022187 1.492854 
1 1 1   38   10   38 o   2.6651   0.7723   0.0478   0.0663   0.0232   0.0956   0.0707   0.0921   2.5075   1.0722   2.8227   1.1118 -0.3152857 1.544619 
1 1 1   38   10   39 o   2.4392   0.7112   0.0353   0.0564   0.0456   0.0789   0.0247   0.0805   2.5130   1.0149   2.3654   0.9966 0.1475968 1.422394 
1 1 1   38   10   40 o   2.4797   0.7109   0.0397   0.0556   0.0160   0.0772   0.0653   0.0802   2.2657   0.9662   2.6937   1.0430 -0.4280860 1.421771 
1 1 1   38   10   41 o   2.7480   0.7085   0.0442   0.0573  -0.0344   0.0755   0.1506   0.0879   1.9245   0.8779   3.5715   1.1122 -1.647002 1.416920 
1 1 1   38   10   42 o   2.4152   0.6601   0.0423   0.0484   0.0829   0.0657  -0.0057   0.0715   2.7866   0.9655   2.0437   0.9005 0.7428906 1.320275 
1 1 1   38   10   43 o   2.2171   0.6492   0.0257   0.0469   0.0312   0.0621   0.0182   0.0717   2.2153   0.8978   2.2189   0.9380 -0.3593922E-02 1.298450 
1 1 1   38   10   44 o   2.5478   0.6491   0.0651   0.0422   0.0714   0.0555   0.0566   0.0652   2.6003   0.8881   2.4953   0.9469 0.1050222 1.298203 
1 1 1   38   11    0 o   3.7951   1.5861   0.2081   0.2869   0.2081   0.2869   0.2081   0.2869   3.7951   2.2431   3.7951   2.2431 0.000000 0.000000 
1 1 1   38   11    1 o   4.5732   1.3481   0.0595   0.2229  -0.2223   0.3318   0.2913   0.3009   3.7787   1.7684   5.3677   2.0353 -1.588975 2.696218 
1 1 1   38   11    2 o   5.9210   1.3694   0.3915   0.1945   0.2389   0.2697   0.5567   0.2806   5.0083   1.9189   6.8337   1.9541 -1.825437 2.738771 
1 1 1   38   11    3 o   11.925   0.7456   1.4844   0.1775   1.3751   0.2472   1.6010   0.2552   11.461   1.0784   12.390   1.0298 -0.9298506 1.491127 
1 1 1   38   11    4 o   5.4598   1.3487   0.3120   0.1874   0.1756   0.2572   0.4662   0.2735   4.6441   1.8490   6.2755   1.9639 -1.631362 2.697399 
1 1 1   38   11    5 o   4.2673   1.2306   0.1113   0.1690   0.1931   0.2369   0.0265   0.2412   4.6343   1.7929   3.9003   1.6862 0.7340400 2.461237 
1 1 1   38   11    6 o   14.140   0.6040   2.0631   0.1703   2.2543   0.2422   1.8762   0.2395   14.806   0.8180   13.473   0.8888 1.332214 1.207923 
1 1 1   38   11    7 o   9.0851   0.9403   0.8819   0.1701   0.8203   0.2273   0.9602   0.2562   8.7417   1.3004   9.4285   1.3587 -0.6867294 1.880677 
1 1 1   38   11    8 o   7.7697   1.0799   0.6830   0.1636   0.8550   0.2324   0.5142   0.2303   8.9156   1.3031   6.6237   1.7223 2.291845 2.159725 
1 1 1   38   11    9 o   8.9605   0.9011   0.8629   0.1614   0.8742   0.2250   0.8510   0.2316   9.0351   1.2449   8.8859   1.3032 0.1492338 1.802224 
1 1 1   38   11   10 o   6.0063   1.2579   0.4251   0.1620   0.4750   0.2361   0.3807   0.2226   6.3168   1.7881   5.6959   1.7696 0.6208792 2.515720 
1 1 1   38   11   11 o   5.0161   1.2317   0.2779   0.1515   0.2446   0.2089   0.3148   0.2200   4.7838   1.7148   5.2485   1.7684 -0.4647427 2.463325 
1 1 1   38   11   12 o   10.989   0.6838   1.2609   0.1501   1.2022   0.2053   1.3283   0.2199   10.720   0.9574   11.258   0.9767 -0.5381393 1.367656 
1 1 1   38   11   13 o   17.095   0.4611   2.9898   0.1573   3.2244   0.2235   2.7593   0.2215   17.774   0.6287   16.417   0.6746 1.356926 0.9221923 
1 1 1   38   11   14 o   3.6921   1.1201   0.0428   0.1484   0.0654   0.2024   0.0165   0.2183   3.7434   1.5787   3.6408   1.5894 0.1026943 2.240178 
1 1 1   38   11   15 f   7.7641   0.9583   0.6727   0.1454   0.7245   0.2072   0.6223   0.2042   8.1477   1.2713   7.3805   1.4344 0.7671509 1.916662 
1 1 1   38   11   16 o   13.270   0.5438   1.8244   0.1435   1.5940   0.2008   2.0651   0.2052   12.388   0.8105   14.153   0.7251 -1.764810 1.087504 
1 1 1   38   11   17 o   5.2597   1.1622   0.3293   0.1368   0.2803   0.1933   0.3784   0.1937   4.9071   1.6576   5.6124   1.6295 -0.7052159 2.324443 
1 1 1   38   11   18 o   4.4860   1.1562   0.2195   0.1350   0.2033   0.1913   0.2356   0.1905   4.3846   1.6320   4.5875   1.6382 -0.2029371 2.312416 
1 1 1   38   11   19 o   14.008   0.4714   2.0217   0.1320   2.0827   0.1855   1.9592   0.1878   14.231   0.6517   13.785   0.6812 0.4458742 0.9427352 
1 1 1   38   11   20 o   3.8697   1.0685   0.1206   0.1256   0.2255   0.1786   0.0178   0.1768   4.4570   1.5866   3.2824   1.4316 1.174666 2.137057 
1 1 1   38   11   21 f   16.462   0.3887   2.7701   0.1279   2.6776   0.1776   2.8696   0.1843   16.178   0.5490   16.746   0.5504 -0.5688744 0.7773667 
1 1 1   38   11   22 o   8.9163   0.6449   0.8514   0.1145   0.7567   0.1607   0.9488   0.1631   8.3823   0.9588   9.4504   0.8628 -1.068061 1.289881 
1 1 1   38   11   23 o   4.3689   1.0583   0.2305   0.1115   0.2400   0.1599   0.2216   0.1556   4.4385   1.5075   4.2992   1.4858 0.1393304 2.116633 
1 1 1   38   11   24 o   6.6748   0.8232   0.5107   0.1074   0.4690   0.1496   0.5550   0.1542   6.3147   1.2283   7.0349   1.0962 -0.7202029 1.646339 
1 1 1   38   11   25 f   5.8646   0.9362   0.4210   0.1069   0.4327   0.1585   0.4112   0.1449   5.9052   1.3675   5.8239   1.2790 0.8132315E-01 1.872393 
1 1 1   38   11   26 o   5.6913   0.9159   0.3976   0.1019   0.3445   0.1381   0.4610   0.1510   5.2444   1.3176   6.1383   1.2725 -0.8938389 1.831749 
1 1 1   38   11   27 o   8.1122   0.6133   0.7195   0.0995   0.6879   0.1392   0.7524   0.1421   7.9213   0.8787   8.3032   0.8558 -0.3818245 1.226633 
1 1 1   38   11   28 o   3.4525   0.9693   0.1224   0.1012   0.1534   0.1336   0.0806   0.1550   3.6384   1.3618   3.2666   1.3798 0.3718047 1.938622 
1 1 1   38   11   29 o   9.4232   0.4747   0.9375   0.0894   0.9299   0.1235   0.9460   0.1296   9.3932   0.6572   9.4532   0.6852 -0.5998135E-01 0.9494119 
1 1 1   38   11   30 o   5.5358   0.7838   0.3590   0.0850   0.2481   0.1169   0.4833   0.1238   4.4726   1.2560   6.5989   0.9382 -2.126314 1.567666 
1 1 1   38   11   31 o   4.1257   0.8998   0.2083   0.0848   0.1398   0.1188   0.2795   0.1211   3.5010   1.2891   4.7503   1.2556 -1.249261 1.799544 
1 1 1   38   11   32 o   3.8087   0.9494   0.1756   0.0919   0.1284   0.1341   0.2176   0.1263   3.4595   1.3466   4.1579   1.3388 -0.6983912 1.898874 
1 1 1   38   11   33 f   11.693   0.3388   1.3984   0.0782   1.3584   0.1020   1.4554   0.1218   11.515   0.4427   11.871   0.5129 -0.3557034 0.6775719 
1 1 1   38   11   34 o   4.1255   0.8415   0.2094   0.0775   0.2792   0.1061   0.1299   0.1133   4.8438   1.1173   3.4071   1.2586 1.436670 1.682975 
1 1 1   38   11   35 o   2.8911   0.8578   0.0485   0.0863   0.0958   0.1140  -0.0151   0.1321   3.1444   1.2375   2.6378   1.1883 0.5066895 1.715604 
1 1 1   38   11   36 o   3.1912   0.8531   0.0998   0.0769   0.1539   0.1109   0.0496   0.1068   3.6054   1.2536   2.7769   1.1575 0.8284838 1.706259 
1 1 1   38   11   37 o   3.7326   0.8355   0.1666   0.0703   0.1905   0.1001   0.1433   0.0989   3.9678   1.1774   3.4974   1.1856 0.4703994 1.670909 
1 1 1   38   11   38 o   3.6021   0.7855   0.1515   0.0630   0.1869   0.0916   0.1197   0.0867   3.9558   1.1115   3.2484   1.1102 0.7074225 1.571011 
1 1 1   38   11   39 o   3.5410   0.7195   0.1470   0.0542   0.1677   0.0741   0.1232   0.0794   3.8073   0.9706   3.2746   1.0623 0.5326855 1.438923 
1 1 1   38   11   40 o   2.8956   0.7142   0.0859   0.0519   0.0539   0.0706   0.1237   0.0766   2.5129   0.9776   3.2783   1.0416 -0.7654178 1.428482 
1 1 1   38   11   41 o   2.6351   0.6709   0.0670   0.0484   0.1039   0.0635   0.0155   0.0749   3.0347   0.9453   2.2355   0.9524 0.7991464 1.341866 
1 1 1   38   11   42 o   2.1707   0.6329   0.0246   0.0444   0.0182   0.0602   0.0321   0.0657   2.0770   0.8679   2.2644   0.9214 -0.1874373 1.265794 
1 1 1   38   12    0 o   9.9761   0.8467   1.0727   0.2332   1.0727   0.2332   1.0727   0.2332   9.9761   1.1975   9.9761   1.1975 0.000000 0.000000 
1 1 1   38   12    1 o   7.1642   1.2045   0.6068   0.1702   0.6762   0.2471   0.5441   0.2349   7.5794   1.6748   6.7491   1.7315 0.8302927 2.408949 
1 1 1   38   12    2 o   4.5927   1.2246   0.1994   0.1597   0.0837   0.2301   0.3070   0.2219   4.0093   1.6867   5.1761   1.7759 -1.166730 2.449209 
1 1 1   38   12    3 o   9.7555   0.8570   1.0292   0.1651   0.9901   0.2506   1.0591   0.2195   9.5298   1.3147   9.9813   1.0998 -0.4515467 1.714057 
1 1 1   38   12    4 o   3.7422   1.1498   0.0264   0.1601   0.0213   0.2249   0.0316   0.2279   3.7118   1.6168   3.7727   1.6352 -0.6090117E-01 2.299558 
1 1 1   38   12    5 o   5.0226   1.1858   0.2513   0.1536   0.4708   0.2273   0.0668   0.2084   6.2520   1.7496   3.7931   1.6010 2.458922 2.371525 
1 1 1   38   12    6 o   7.9047   0.9912   0.7126   0.1501   0.8286   0.2053   0.5793   0.2201   8.7830   1.1687   7.0263   1.6013 1.756733 1.982408 
1 1 1   38   12    7 o   7.9224   0.9355   0.6938   0.1452   0.6536   0.2003   0.7384   0.2107   7.6164   1.3646   8.2283   1.2801 -0.6119175 1.871038 
1 1 1   38   12    8 o   3.8788   1.1188   0.0961   0.1405   0.1708   0.1948   0.0151   0.2030   4.2397   1.6289   3.5179   1.5341 0.7218018 2.237614 
1 1 1   38   12    9 o   11.421   0.6188   1.3631   0.1412   1.4177   0.1985   1.3073   0.2009   11.665   0.8508   11.176   0.8988 0.4892225 1.237594 
1 1 1   38   12   10 o   4.5099   1.0924   0.1717   0.1370  -0.0303   0.1867   0.4073   0.2016   3.1993   1.4278   5.8206   1.6538 -2.621255 2.184856 
1 1 1   38   12   11 o   5.2868   1.1954   0.3336   0.1426   0.3574   0.2065   0.3118   0.1971   5.4426   1.7071   5.1311   1.6738 0.3114958 2.390740 
1 1 1   38   12   12 o   4.5558   1.1469   0.2304   0.1319   0.2236   0.1832   0.2377   0.1900   4.5022   1.6066   4.6095   1.6372 -0.1072750 2.293805 
1 1 1   38   12   13 o   9.5874   0.6866   0.9748   0.1316   0.9747   0.1843   0.9749   0.1880   9.5925   0.9607   9.5823   0.9811 0.1023674E-01 1.373103 
1 1 1   38   12   14 f   3.2354   1.0160  -0.0129   0.1312   0.0078   0.1761  -0.0388   0.1968   3.2494   1.4228   3.2213   1.4507 0.2806449E-01 2.032012 
1 1 1   38   12   15 o   7.9232   0.7687   0.6771   0.1215   0.6129   0.1675   0.7484   0.1765   7.5125   1.1147   8.3339   1.0587 -0.8214226 1.537320 
1 1 1   38   12   16 o   7.0203   0.8741   0.5535   0.1196   0.4944   0.1669   0.6160   0.1715   6.5421   1.3221   7.4986   1.1438 -0.9565406 1.748265 
1 1 1   38   12   17 o   9.6838   0.5958   0.9894   0.1154   0.9843   0.1613   0.9948   0.1651   9.6629   0.8346   9.7048   0.8504 -0.4196262E-01 1.191527 
1 1 1   38   12   18 o   2.9261   0.9241  -0.0295   0.1116  -0.0896   0.1533   0.0383   0.1628   2.6205   1.2169   3.2316   1.3910 -0.6111073 1.848148 
1 1 1   38   12   19 o   5.5321   0.9646   0.3729   0.1069   0.4273   0.1472   0.3120   0.1556   6.0379   1.2600   5.0264   1.4610 1.011466 1.929294 
1 1 1   38   12   20 o   3.7260   1.0033   0.1469   0.1038   0.1666   0.1474   0.1277   0.1461   3.8621   1.4337   3.5900   1.4040 0.2720742 2.006692 
1 1 1   38   12   21 o   4.5684   0.9927   0.2589   0.1009   0.3146   0.1449   0.2066   0.1405   5.0159   1.3949   4.1209   1.4129 0.8950496 1.985468 
1 1 1   38   12   22 o   8.3941   0.5768   0.7591   0.0967   0.7141   0.1365   0.8044   0.1370   8.1264   0.8398   8.6619   0.7909 -0.5355425 1.153650 
1 1 1   38   12   23 o   5.1644   0.9045   0.3311   0.0933   0.3749   0.1335   0.2894   0.1304   5.5401   1.2368   4.7887   1.3202 0.7513752 1.809035 
1 1 1   38   12   24 o   7.1007   0.6351   0.5544   0.0901   0.5823   0.1295   0.5282   0.1256   7.2802   0.8893   6.9212   0.9071 0.3589859 1.270291 
1 1 1   38   12   25 o   2.9987   0.8802   0.0644   0.0876   0.0326   0.1257   0.0943   0.1220   2.8215   1.2187   3.1759   1.2703 -0.3543134 1.760368 
1 1 1   38   12   26 o   3.9425   0.9270   0.1914   0.0862   0.2213   0.1226   0.1622   0.1211   4.1992   1.3151   3.6859   1.3070 0.5133126 1.854094 
1 1 1   38   12   27 o   3.0993   0.8774   0.0824   0.0838   0.0424   0.1167   0.1250   0.1206   2.8078   1.1922   3.3907   1.2876 -0.5828722 1.754766 
1 1 1   38   12   28 o   3.5743   0.8755   0.1479   0.0780   0.1930   0.1112   0.1042   0.1094   3.9631   1.2543   3.1855   1.2218 0.7776198 1.751019 
1 1 1   38   12   29 o   3.4521   0.8823   0.1361   0.0784   0.1337   0.1112   0.1384   0.1105   3.4331   1.2488   3.4712   1.2467 -0.3816104E-01 1.764580 
1 1 1   38   12   30 o   2.5204   0.7826   0.0046   0.0763   0.0259   0.1081  -0.0166   0.1078   2.6382   1.1345   2.4025   1.0783 0.2356536 1.565170 
1 1 1   38   12   31 o   3.3209   0.8551   0.1167   0.0762   0.0642   0.1064   0.1719   0.1092   2.8730   1.1716   3.7688   1.2459 -0.8958013 1.710176 
1 1 1   38   12   32 o   3.0312   0.8126   0.0777   0.0734   0.1552   0.1034  -0.0008   0.1041   3.6128   1.2124   2.4497   1.0822 1.163075 1.625153 
1 1 1   38   12   33 o   3.7691   0.8315   0.1708   0.0695   0.1808   0.0978   0.1604   0.0989   3.8734   1.1667   3.6647   1.1850 0.2087750 1.662909 
1 1 1   38   12   34 o   3.3227   0.8054   0.1262   0.0647   0.1351   0.0923   0.1175   0.0907   3.4111   1.1454   3.2343   1.1326 0.1768057 1.610802 
1 1 1   38   12   35 o   3.0975   0.8167   0.0999   0.0681   0.0867   0.0951   0.1138   0.0976   2.9736   1.1396   3.2214   1.1701 -0.2478075 1.633338 
1 1 1   38   12   36 o   2.8221   0.7713   0.0736   0.0621   0.0879   0.0867   0.0586   0.0890   2.9405   1.0979   2.7037   1.0835 0.2368202 1.542512 
1 1 1   38   12   37 o   3.0428   0.7656   0.1001   0.0584   0.0994   0.0772   0.1010   0.0892   3.0117   1.0459   3.0738   1.1185 -0.6209612E-01 1.531294 
1 1 1   38   12   38 o   2.7037   0.7526   0.0617   0.0600   0.0486   0.0828   0.0762   0.0871   2.5720   1.0390   2.8354   1.0891 -0.2633500 1.505244 
1 1 1   38   12   39 o   1.9289   0.6102  -0.0223   0.0489  -0.0493   0.0671   0.0082   0.0714   1.7191   0.8009   2.1387   0.9208 -0.4195460 1.220360 
1 1 1   38   12   40 o   1.9194   0.5766  -0.0150   0.0422  -0.0696   0.0577   0.0479   0.0618   1.4635   0.7001   2.3753   0.9165 -0.9117720 1.153288 
1 1 1   38   13    0 o   5.3368   1.3346   0.4012   0.1828   0.4012   0.1828   0.4012   0.1828   5.3368   1.8875   5.3368   1.8875 0.000000 0.000000 
1 1 1   38   13    1 o   12.282   0.5479   1.5676   0.1344   1.5207   0.1924   1.6124   0.1879   12.090   0.7958   12.474   0.7533 -0.3841925 1.095780 
1 1 1   38   13    2 o   4.6728   1.1864   0.2439   0.1408   0.2749   0.2109   0.2189   0.1892   4.8696   1.7251   4.4760   1.6291 0.3936429 2.372710 
1 1 1   38   13    3 o   9.7393   0.7003   1.0103   0.1359   0.9168   0.1921   1.1041   0.1923   9.2589   1.0373   10.220   0.9410 -0.9607830 1.400578 
1 1 1   38   13    4 o   4.3303   1.1253   0.1905   0.1338   0.0876   0.1930   0.2857   0.1856   3.7420   1.5579   4.9186   1.6244 -1.176540 2.250664 
1 1 1   38   13    5 o   6.4488   1.1305   0.5017   0.1453   0.4836   0.2036   0.5205   0.2073   6.3228   1.6060   6.5748   1.5916 -0.2520089 2.261067 
1 1 1   38   13    6 o   4.3379   1.1510   0.1963   0.1360   0.2363   0.1945   0.1580   0.1903   4.5831   1.6533   4.0927   1.6020 0.4904413 2.302072 
1 1 1   38   13    7 o   6.9309   1.0025   0.5649   0.1374   0.7942   0.1964   0.3456   0.1922   8.5358   1.1507   5.3260   1.6419 3.209850 2.004979 
1 1 1   38   13    8 o   4.8653   1.0580   0.2492   0.1282   0.4683   0.1891   0.0630   0.1743   6.2475   1.5249   3.4831   1.4669 2.764450 2.115938 
1 1 1   38   13    9 o   10.305   0.5941   1.1153   0.1221   1.0122   0.1705   1.2237   0.1749   9.7990   0.8701   10.812   0.8091 -1.012784 1.188152 
1 1 1   38   13   10 o   6.9466   0.8891   0.5439   0.1206   0.4909   0.1670   0.6017   0.1745   6.5086   1.3289   7.3846   1.1815 -0.8760018 1.778158 
1 1 1   38   13   11 o   9.3638   0.6397   0.9336   0.1196   0.9742   0.1669   0.8909   0.1714   9.5941   0.8699   9.1335   0.9382 0.4606428 1.279480 
1 1 1   38   13   12 o   5.0829   1.0549   0.3150   0.1143   0.3325   0.1631   0.2982   0.1603   5.2175   1.4890   4.9482   1.4947 0.2692595 2.109807 
1 1 1   38   13   13 o   3.3916   1.0006   0.0743   0.1130   0.0800   0.1581   0.0684   0.1615   3.4125   1.4146   3.3708   1.4155 0.4171610E-01 2.001167 
1 1 1   38   13   14 o   3.1840   0.9585   0.0325   0.1102  -0.0445   0.1535   0.1144   0.1583   2.7761   1.2623   3.5919   1.4428 -0.8157990 1.916996 
1 1 1   38   13   15 o   5.9167   0.9375   0.4181   0.1081   0.3855   0.1471   0.4563   0.1595   5.6647   1.3210   6.1688   1.3305 -0.5041566 1.874950 
1 1 1   38   13   16 o   7.9519   0.6431   0.6856   0.1023   0.6707   0.1445   0.7005   0.1447   7.8586   0.9197   8.0453   0.8992 -0.1866260 1.286200 
1 1 1   38   13   17 o   3.1885   0.9467   0.0681   0.1022   0.0622   0.1454   0.0739   0.1437   3.1613   1.3360   3.2157   1.3417 -0.5445576E-01 1.893448 
1 1 1   38   13   18 o   5.5492   0.9060   0.3770   0.0986   0.3597   0.1391   0.3946   0.1399   5.4001   1.3013   5.6983   1.2610 -0.2982502 1.812038 
1 1 1   38   13   19 f   2.6969   0.8530  -0.0131   0.0957   0.0388   0.1367  -0.0630   0.1340   2.9354   1.2692   2.4584   1.1400 0.4770787 1.706034 
1 1 1   38   13   20 o   7.8630   0.5835   0.6710   0.0916   0.6242   0.1288   0.7188   0.1303   7.5660   0.8512   8.1600   0.7984 -0.5939703 1.167041 
1 1 1   38   13   21 o   5.8713   0.7562   0.3994   0.0864   0.4499   0.1222   0.3488   0.1223   6.3514   0.9617   5.3912   1.1672 0.9602008 1.512332 
1 1 1   38   13   22 o   6.4085   0.6581   0.4552   0.0843   0.4642   0.1187   0.4460   0.1197   6.4825   0.9159   6.3346   0.9451 0.1479349 1.316115 
1 1 1   38   13   23 o   4.2207   0.8774   0.2195   0.0811   0.2755   0.1146   0.1632   0.1149   4.7508   1.2038   3.6905   1.2767 1.060320 1.754740 
1 1 1   38   13   24 o   4.3592   0.8067   0.2325   0.0810   0.0847   0.1174   0.3666   0.1118   3.0845   1.2411   5.6339   1.0308 -2.549380 1.613364 
1 1 1   38   13   25 o   9.5823   0.3766   0.9508   0.0722   0.9574   0.1016   0.9440   0.1025   9.6188   0.5283   9.5457   0.5369 0.7302856E-01 0.7531679 
1 1 1   38   13   26 o   6.1333   0.6089   0.4114   0.0746   0.3928   0.1062   0.4295   0.1048   5.9798   0.8883   6.2868   0.8331 -0.3070278 1.217830 
1 1 1   38   13   27 o   3.2927   0.8418   0.1107   0.0755   0.1825   0.1077   0.0413   0.1060   3.8694   1.2355   2.7161   1.1438 1.153283 1.683627 
1 1 1   38   13   28 o   2.7406   0.8111   0.0392   0.0762   0.0825   0.1075  -0.0045   0.1081   3.0125   1.1968   2.4686   1.0951 0.5438185 1.622212 
1 1 1   38   13   29 o   4.8394   0.7153   0.2710   0.0670   0.2667   0.0933   0.2756   0.0962   4.8039   1.0038   4.8749   1.0193 -0.7099581E-01 1.430564 
1 1 1   38   13   30 f   4.0996   0.7717   0.1994   0.0646   0.1777   0.0899   0.2227   0.0930   3.8613   1.1070   4.3380   1.0756 -0.4767544 1.543456 
1 1 1   38   13   31 o   2.5426   0.7689   0.0226   0.0695   0.0033   0.0949   0.0449   0.1020   2.3778   1.0428   2.7074   1.1301 -0.3295562 1.537717 
1 1 1   38   13   32 o   4.4663   0.6532   0.2251   0.0575   0.1770   0.0804   0.2754   0.0822   3.8891   1.0212   5.0435   0.8148 -1.154403 1.306429 
1 1 1   38   13   33 o   2.7965   0.7211   0.0656   0.0571   0.0017   0.0791   0.1349   0.0824   2.1891   0.9561   3.4039   1.0798 -1.214815 1.442258 
1 1 1   38   13   34 o   4.0510   0.6683   0.1889   0.0532   0.1996   0.0742   0.1774   0.0764   4.1888   0.9108   3.9132   0.9783 0.2756376 1.336657 
1 1 1   38   13   35 o   2.5050   0.6521   0.0491   0.0474   0.1034   0.0662  -0.0079   0.0678   3.0316   0.9684   1.9784   0.8737 1.053137 1.304283 
1 1 1   38   13   36 f   3.7992   0.6015   0.1604   0.0445   0.1358   0.0597   0.1912   0.0669   3.4624   0.8637   4.1360   0.8375 -0.6735725 1.203079 
1 1 1   38   13   37 o   2.7490   0.6615   0.0797   0.0439   0.0614   0.0604   0.1000   0.0638   2.5115   0.9200   2.9865   0.9507 -0.4749498 1.322928 
1 1 1   38   13   38 o   2.6258   0.6362   0.0705   0.0414   0.0446   0.0581   0.0973   0.0590   2.3056   0.8889   2.9460   0.9103 -0.6403506 1.272309 
1 1 1   38   14    0 o   2.8629   1.1893   0.1250   0.1597   0.1250   0.1597   0.1250   0.1597   2.8629   1.6819   2.8629   1.6819 0.000000 0.000000 
1 1 1   38   14    1 o   3.6775   1.0342   0.1235   0.1140   0.1117   0.1659   0.1341   0.1571   3.6312   1.4693   3.7239   1.4559 -0.9274411E-01 2.068454 
1 1 1   38   14    2 o   5.4970   1.0088   0.3672   0.1121   0.3945   0.1598   0.3407   0.1573   5.7141   1.4061   5.2800   1.4469 0.4340787 2.017585 
1 1 1   38   14    3 o   8.2012   0.6934   0.7296   0.1127   0.8493   0.1616   0.6161   0.1573   8.9030   0.9075   7.4994   1.0486 1.403577 1.386815 
1 1 1   38   14    4 o   3.4207   0.9980   0.0801   0.1119   0.0319   0.1577   0.1291   0.1589   3.1504   1.3627   3.6910   1.4585 -0.5405979 1.996062 
1 1 1   38   14    5 o   3.9076   1.0609   0.1553   0.1184   0.0991   0.1654   0.2144   0.1697   3.5430   1.4553   4.2722   1.5441 -0.7291863 2.121842 
1 1 1   38   14    6 o   5.7000   1.0011   0.3974   0.1137   0.3909   0.1622   0.4036   0.1595   5.6401   1.4345   5.7600   1.3967 -0.1198721 2.002152 
1 1 1   38   14    7 o   3.0506   0.9537   0.0055   0.1149  -0.0204   0.1623   0.0315   0.1627   2.9352   1.3199   3.1660   1.3771 -0.2307870 1.907487 
1 1 1   38   14    8 o   2.9101   0.9257  -0.0425   0.1167  -0.1401   0.1656   0.0539   0.1646   2.5441   1.2067   3.2762   1.4041 -0.7320664 1.851432 
1 1 1   38   14    9 o   5.8286   0.9862   0.4181   0.1136   0.4385   0.1623   0.3985   0.1590   5.9822   1.3831   5.6749   1.4063 0.3073554 1.972486 
1 1 1   38   14   10 o   2.9003   0.9231  -0.0260   0.1135   0.0375   0.1636  -0.0849   0.1576   3.1688   1.3797   2.6318   1.2266 0.5369825 1.846134 
1 1 1   38   14   11 f   4.9290   0.9772   0.3118   0.1069   0.1888   0.1584   0.4146   0.1448   3.9936   1.4853   5.8644   1.2704 -1.870753 1.954474 
1 1 1   38   14   12 o   5.6999   0.9255   0.3978   0.1035   0.4471   0.1499   0.3530   0.1430   6.0739   1.2749   5.3259   1.3418 0.7480059 1.850937 
1 1 1   38   14   13 o   4.5212   0.9901   0.2610   0.0988   0.2398   0.1388   0.2828   0.1407   4.3405   1.4041   4.7019   1.3963 -0.3613725 1.980177 
1 1 1   38   14   14 o   3.3681   0.9454   0.1114   0.0956   0.0796   0.1315   0.1469   0.1391   3.1332   1.2941   3.6031   1.3786 -0.4699359 1.890808 
1 1 1   38   14   15 o   2.8558   0.8658   0.0096   0.0961   0.1157   0.1307  -0.1148   0.1416   3.3610   1.3246   2.3506   1.1154 1.010387 1.731635 
1 1 1   38   14   16 o   5.6749   0.8193   0.3844   0.0898   0.3899   0.1254   0.3786   0.1287   5.7394   1.1326   5.6104   1.1841 0.1290216 1.638585 
1 1 1   38   14   17 o   5.4785   0.8274   0.3609   0.0881   0.3951   0.1239   0.3260   0.1252   5.7967   1.1084   5.1603   1.2288 0.6364655 1.654859 
1 1 1   38   14   18 o   13.348   0.3460   1.7924   0.0911   1.5810   0.1177   2.1084   0.1439   12.401   0.4747   14.296   0.5035 -1.895254 0.6919470 
1 1 1   38   14   19 o   5.8270   0.7154   0.3870   0.0814   0.4104   0.1146   0.3632   0.1157   6.0782   0.9431   5.5757   1.0761 0.5024104 1.430855 
1 1 1   38   14   20 o   2.1984   0.7253  -0.0864   0.0803  -0.1554   0.1130  -0.0160   0.1142   1.9278   0.9350   2.4691   1.1089 -0.5412607 1.450506 
1 1 1   38   14   21 o   3.1284   0.8521   0.0976   0.0754   0.0809   0.1057   0.1149   0.1077   2.9901   1.1871   3.2666   1.2228 -0.2765484 1.704252 
1 1 1   38   14   22 o   3.6701   0.8584   0.1609   0.0735   0.1770   0.1043   0.1451   0.1036   3.8216   1.2154   3.5185   1.2125 0.3031602 1.716770 
1 1 1   38   14   23 o   4.0327   0.9075   0.2015   0.0821   0.1965   0.1259   0.2052   0.1083   3.9753   1.3376   4.0900   1.2269 -0.1146970 1.815041 
1 1 1   38   14   24 o   2.4224   0.7611  -0.0356   0.0782   0.0569   0.1115  -0.1250   0.1097   2.8612   1.1872   1.9836   0.9528 0.8776586 1.522284 
1 1 1   38   14   25 o   2.8004   0.8159   0.0537   0.0745   0.0802   0.1042   0.0260   0.1065   2.9751   1.1793   2.6256   1.1277 0.3495326 1.631706 
1 1 1   38   14   26 o   7.6138   0.4914   0.6158   0.0729   0.6205   0.0937   0.6085   0.1162   7.7017   0.6083   7.5258   0.7720 0.1758704 0.9828917 
1 1 1   38   14   27 o   3.8722   0.8078   0.1793   0.0682   0.1370   0.0963   0.2220   0.0967   3.4345   1.1698   4.3100   1.1143 -0.8755884 1.615578 
1 1 1   38   14   28 o   3.3245   0.7787   0.1179   0.0649   0.0498   0.0898   0.1925   0.0939   2.6411   1.0763   4.0079   1.1255 -1.366865 1.557323 
1 1 1   38   14   29 o   2.4260   0.7160   0.0144   0.0617   0.0765   0.0874  -0.0471   0.0870   2.8402   1.0912   2.0118   0.9274 0.8284454 1.432065 
1 1 1   38   14   30 o   3.3929   0.7616   0.1340   0.0585   0.1504   0.0805   0.1157   0.0851   3.5823   1.0543   3.2035   1.0994 0.3788655 1.523218 
1 1 1   38   14   31 o   3.9271   0.6423   0.1753   0.0498   0.1390   0.0691   0.2148   0.0720   3.4714   0.9620   4.3827   0.8513 -0.9112165 1.284582 
1 1 1   38   14   32 o   3.4500   0.6504   0.1353   0.0476   0.0867   0.0666   0.1862   0.0681   2.8343   0.9726   4.0657   0.8637 -1.231410 1.300769 
1 1 1   38   14   33 o   4.5847   0.4813   0.2222   0.0441   0.2084   0.0616   0.2367   0.0631   4.4341   0.6942   4.7354   0.6668 -0.3013272 0.9625245 
1 1 1   38   14   34 o   2.4066   0.6641   0.0466   0.0462   0.0588   0.0678   0.0361   0.0632   2.5393   0.9655   2.2740   0.9122 0.2653766 1.328223 
1 1 1   38   14   35 o   1.9576   0.5962   0.0042   0.0423  -0.0014   0.0586   0.0103   0.0612   1.8929   0.8250   2.0223   0.8611 -0.1294652 1.192479 
1 1 1   38   14   36 o   2.1491   0.6053   0.0312   0.0396   0.0453   0.0549   0.0160   0.0570   2.2838   0.8685   2.0145   0.8433 0.2692850 1.210543 
1 1 1   38   15    0 f   1.5473   0.7820  -0.1458   0.1401  -0.1458   0.1401  -0.1458   0.1401   1.5473   1.1059   1.5473   1.1059 0.000000 0.000000 
1 1 1   38   15    1 o   3.0665   0.9325   0.0503   0.1029   0.0469   0.1536   0.0531   0.1387   3.0988   1.3427   3.0342   1.2944 0.6455564E-01 1.865024 
1 1 1   38   15    2 o   5.6807   0.8789   0.3929   0.0971   0.3746   0.1372   0.4113   0.1374   5.5228   1.2685   5.8387   1.2169 -0.3158379 1.757826 
1 1 1   38   15    3 o   5.8400   0.8604   0.4122   0.0972   0.3878   0.1376   0.4365   0.1374   5.6303   1.2543   6.0498   1.1780 -0.4194427 1.720726 
1 1 1   38   15    4 o   3.3611   0.9212   0.0884   0.1002   0.2156   0.1376  -0.0548   0.1460   4.1238   1.3986   2.5983   1.1993 1.525495 1.842420 
1 1 1   38   15    5 o   3.9159   0.9806   0.1892   0.0964   0.2092   0.1362   0.1690   0.1364   4.0723   1.3914   3.7594   1.3820 0.3128817 1.961115 
1 1 1   38   15    6 o   3.1230   0.9194   0.0718   0.0959   0.0370   0.1342   0.1081   0.1370   2.9079   1.2575   3.3382   1.3417 -0.4302435 1.838888 
1 1 1   38   15    7 o   3.1169   0.9182   0.0702   0.0958   0.0308   0.1339   0.1114   0.1371   2.8738   1.2495   3.3601   1.3456 -0.4862380 1.836339 
1 1 1   38   15    8 o   2.7962   0.8766   0.0068   0.0977   0.0356   0.1395  -0.0209   0.1369   2.9388   1.2766   2.6536   1.2017 0.2851746 1.753198 
1 1 1   38   15    9 o   5.4494   0.8816   0.3639   0.0941   0.3394   0.1313   0.3899   0.1351   5.2400   1.2650   5.6589   1.2283 -0.4189310 1.763238 
1 1 1   38   15   10 o   3.1916   0.9198   0.0850   0.0940   0.0410   0.1324   0.1298   0.1336   2.9159   1.2549   3.4674   1.3453 -0.5514596 1.839679 
1 1 1   38   15   11 o   8.9831   0.5307   0.8651   0.0951   0.8249   0.1365   0.9031   0.1327   8.7565   0.7795   9.2096   0.7202 -0.4531078 1.061301 
1 1 1   38   15   12 o   4.3899   0.9601   0.2455   0.0929   0.2332   0.1318   0.2576   0.1309   4.2805   1.3664   4.4992   1.3490 -0.2187142 1.920115 
1 1 1   38   15   13 o   2.6847   0.8500  -0.0143   0.0944   0.0362   0.1394  -0.0570   0.1283   2.9415   1.2770   2.4279   1.1220 0.5135314 1.699934 
1 1 1   38   15   14 o   2.7360   0.8399   0.0204   0.0864  -0.0170   0.1241   0.0555   0.1203   2.5580   1.1520   2.9140   1.2226 -0.3559952 1.679836 
1 1 1   38   15   15 o   2.7948   0.8371   0.0411   0.0811   0.0198   0.1125   0.0642   0.1172   2.6419   1.1470   2.9477   1.2197 -0.3057725 1.674256 
1 1 1   38   15   16 o   2.9469   0.8522   0.0668   0.0809   0.0959   0.1091   0.0314   0.1204   3.1202   1.2150   2.7737   1.1953 0.3465362 1.704345 
1 1 1   38   15   17 o   8.9510   0.4322   0.8391   0.0773   0.8145   0.1102   0.8629   0.1085   8.8125   0.6254   9.0894   0.5967 -0.2769470 0.8643882 
1 1 1   38   15   18 o   5.6970   0.6984   0.3683   0.0774   0.4107   0.1099   0.3266   0.1090   6.1077   0.9000   5.2863   1.0682 0.8213940 1.396771 
1 1 1   38   15   19 o   4.0729   0.8304   0.1994   0.0762   0.1133   0.1080   0.2850   0.1076   3.2542   1.2231   4.8916   1.1233 -1.637422 1.660700 
1 1 1   38   15   20 f   2.3519   0.7491  -0.0217   0.0744  -0.0124   0.1046  -0.0311   0.1060   2.3907   1.0677   2.3131   1.0511 0.7759738E-01 1.498249 
1 1 1   38   15   21 o   3.3473   0.8580   0.1226   0.0756   0.1634   0.1070   0.0819   0.1069   3.6902   1.2332   3.0045   1.1933 0.6856546 1.716056 
1 1 1   38   15   22 o   5.4027   0.7845   0.3716   0.0807   0.2329   0.1300   0.4585   0.1029   4.2825   1.3563   6.5230   0.7887 -2.240530 1.568960 
1 1 1   38   15   23 o   5.1582   0.7130   0.3070   0.0708   0.3166   0.0992   0.2969   0.1012   5.2618   0.9790   5.0546   1.0368 0.2072115 1.425992 
1 1 1   38   15   24 o   2.6892   0.7833   0.0488   0.0682   0.0569   0.0951   0.0403   0.0979   2.7365   1.1103   2.6420   1.1053 0.9456086E-01 1.566626 
1 1 1   38   15   25 o   2.4205   0.7438   0.0030   0.0695   0.0476   0.0913  -0.0584   0.1072   2.6380   1.0821   2.2030   1.0209 0.4349740 1.487651 
1 1 1   38   15   26 o   1.8800   0.6229  -0.0739   0.0601  -0.0295   0.0837  -0.1211   0.0863   2.0599   0.9354   1.7001   0.8228 0.3598300 1.245811 
1 1 1   38   15   27 o   4.8076   0.5418   0.2481   0.0521   0.2482   0.0734   0.2479   0.0739   4.8105   0.7634   4.8048   0.7691 0.5774975E-02 1.083618 
1 1 1   38   15   28 o   2.4702   0.6874   0.0446   0.0514   0.0769   0.0723   0.0115   0.0732   2.7551   1.0066   2.1853   0.9366 0.5697634 1.374899 
1 1 1   38   15   29 o   1.6330   0.5527  -0.0855   0.0511  -0.0939   0.0721  -0.0769   0.0725   1.5955   0.7679   1.6706   0.7952 -0.7509387E-01 1.105495 
1 1 1   38   15   30 o   1.8376   0.5941  -0.0344   0.0491  -0.0299   0.0696  -0.0388   0.0693   1.8643   0.8482   1.8109   0.8321 0.5346620E-01 1.188221 
1 1 1   38   15   31 o   3.5468   0.5848   0.1379   0.0445   0.0643   0.0614   0.2193   0.0646   2.5515   0.9282   4.5421   0.7115 -1.990628 1.169559 
1 1 1   38   15   32 o   1.9056   0.5905  -0.0040   0.0429  -0.0063   0.0601  -0.0015   0.0613   1.8785   0.8269   1.9326   0.8431 -0.5412245E-01 1.180901 
1 1 1   38   15   33 o   4.5426   0.4194   0.2162   0.0379   0.2416   0.0534   0.1906   0.0537   4.8235   0.5536   4.2617   0.6301 0.5617990 0.8387560 
1 1 1   38   16    0 o   2.1251   0.9731   0.0300   0.1338   0.0300   0.1338   0.0300   0.1338   2.1251   1.3762   2.1251   1.3762 0.000000 0.000000 
1 1 1   38   16    1 o   2.7871   0.8493   0.0319   0.0860   0.0407   0.1222   0.0233   0.1211   2.8399   1.2134   2.7342   1.1886 0.1056676 1.698535 
1 1 1   38   16    2 o   2.8963   0.8553   0.0464   0.0849   0.1053   0.1215  -0.0098   0.1188   3.2491   1.2781   2.5435   1.1369 0.7056260 1.710598 
1 1 1   38   16    3 o   3.5841   0.9188   0.1367   0.0878   0.0683   0.1175   0.2228   0.1319   2.9767   1.2254   4.1915   1.3694 -1.214774 1.837620 
1 1 1   38   16    4 o   2.7285   0.8336   0.0270   0.0833   0.0177   0.1186   0.0361   0.1170   2.6836   1.1714   2.7733   1.1862 -0.8972836E-01 1.667101 
1 1 1   38   16    5 o   3.9293   0.9149   0.1903   0.0833   0.1962   0.1167   0.1842   0.1190   3.9846   1.2874   3.8740   1.3003 0.1105623 1.829849 
1 1 1   38   16    6 o   3.8842   0.9080   0.1849   0.0822   0.1686   0.1163   0.2012   0.1162   3.7383   1.2852   4.0302   1.2831 -0.2918363 1.816053 
1 1 1   38   16    7 o   3.9529   0.8481   0.1817   0.0813   0.0711   0.1142   0.2949   0.1156   2.9729   1.2134   4.9329   1.1852 -1.960073 1.696157 
1 1 1   38   16    8 o   3.4238   0.8583   0.1236   0.0796   0.2058   0.1121   0.0398   0.1131   4.0838   1.2528   2.7639   1.1735 1.319951 1.716580 
1 1 1   38   16    9 o   2.9810   0.8456   0.0718   0.0784   0.1153   0.1117   0.0295   0.1102   3.2842   1.2417   2.6778   1.1483 0.6064458 1.691236 
1 1 1   38   16   10 o   4.6083   0.8344   0.2581   0.0775   0.2836   0.1094   0.2324   0.1099   4.8646   1.1426   4.3521   1.2162 0.5125146 1.668733 
1 1 1   38   16   11 o   4.5893   0.8268   0.2548   0.0788   0.1710   0.1097   0.3441   0.1133   3.7601   1.2488   5.4186   1.0840 -1.658473 1.653656 
1 1 1   38   16   12 o   2.3672   0.7680  -0.0459   0.0828  -0.0192   0.1168  -0.0728   0.1175   2.4794   1.1172   2.2551   1.0541 0.2243142 1.536018 
1 1 1   38   16   13 o   3.0849   0.8557   0.0733   0.0830   0.1585   0.1173  -0.0119   0.1173   3.6503   1.2872   2.5194   1.1279 1.130830 1.711500 
1 1 1   38   16   14 o   2.8015   0.8384   0.0428   0.0810   0.0298   0.1103   0.0580   0.1193   2.6810   1.1493   2.9220   1.2211 -0.2410803 1.676860 
1 1 1   38   16   15 o   3.5788   0.8289   0.1278   0.0806   0.2641   0.1151  -0.0033   0.1129   4.6366   1.2235   2.5210   1.1186 2.115605 1.657776 
1 1 1   38   16   16 o   3.2674   0.8706   0.1137   0.0776   0.1263   0.1124   0.1021   0.1072   3.3754   1.2521   3.1595   1.2100 0.2158301 1.741246 
1 1 1   38   16   17 f   3.8921   0.8968   0.1861   0.0813   0.1516   0.1194   0.2159   0.1111   3.5982   1.2959   4.1859   1.2400 -0.5877438 1.793601 
1 1 1   38   16   18 o   3.7230   0.8337   0.1649   0.0724   0.2179   0.1008   0.1084   0.1042   4.2464   1.1559   3.1995   1.2017 1.046885 1.667431 
1 1 1   38   16   19 o   6.0481   0.5755   0.3964   0.0695   0.4131   0.0975   0.3792   0.0992   6.1924   0.7872   5.9038   0.8399 0.2885613 1.151076 
1 1 1   38   16   20 o   3.2090   0.8330   0.1118   0.0702   0.1171   0.0966   0.1058   0.1021   3.2486   1.1660   3.1694   1.1898 0.7918334E-01 1.665918 
1 1 1   38   16   21 o   3.5355   0.8028   0.1425   0.0653   0.1905   0.0979   0.1042   0.0876   3.9738   1.1601   3.0972   1.1101 0.8765271 1.605697 
1 1 1   38   16   22 o   2.9668   0.7627   0.0925   0.0587   0.0850   0.0827   0.1001   0.0833   2.8925   1.0738   3.0411   1.0835 -0.1486006 1.525465 
1 1 1   38   16   23 o   3.0221   0.7424   0.0984   0.0559   0.0706   0.0789   0.1264   0.0791   2.7337   1.0406   3.3105   1.0591 -0.5767474 1.484784 
1 1 1   38   16   24 o   2.7884   0.7335   0.0773   0.0546   0.0793   0.0737   0.0748   0.0813   2.7881   1.0163   2.7888   1.0580 -0.6711483E-03 1.467054 
1 1 1   38   16   25 o   2.5766   0.6819   0.0530   0.0511   0.1045   0.0717  -0.0000   0.0728   3.0539   1.0094   2.0992   0.9171 0.9546330 1.363792 
1 1 1   38   16   26 o   2.4578   0.6801   0.0490   0.0488   0.0381   0.0682   0.0604   0.0697   2.3456   0.9451   2.5701   0.9782 -0.2244544 1.360175 
1 1 1   38   16   27 o   1.9408   0.6096  -0.0135   0.0477   0.0025   0.0672  -0.0298   0.0678   2.0427   0.8865   1.8390   0.8369 0.2037256 1.219151 
1 1 1   38   16   28 o   2.3721   0.6287   0.0384   0.0445   0.0922   0.0629  -0.0157   0.0630   2.8881   0.9454   1.8561   0.8289 1.032007 1.257320 
1 1 1   38   16   29 o   2.3781   0.6424   0.0481   0.0429   0.0338   0.0598   0.0633   0.0615   2.2152   0.8880   2.5409   0.9284 -0.3256602 1.284735 
1 1 1   38   16   30 o   2.2389   0.6220   0.0384   0.0409   0.0444   0.0565   0.0318   0.0592   2.2882   0.8779   2.1896   0.8813 0.9866500E-01 1.243989 
1 1 1   38   16   31 o   1.9344   0.5908  -0.0025   0.0425   0.0250   0.0622  -0.0267   0.0581   2.1615   0.8907   1.7073   0.7765 0.4541867 1.181663 
1 1 1   38   17    0 o   2.9262   1.0376   0.1435   0.1043   0.1435   0.1043   0.1435   0.1043   2.9262   1.4673   2.9262   1.4673 0.000000 0.000000 
1 1 1   38   17    1 o   3.8590   0.8838   0.1812   0.0775   0.1773   0.1037   0.1861   0.1166   3.8251   1.2112   3.8928   1.2873 -0.6764865E-01 1.767506 
1 1 1   38   17    2 o   2.9162   0.8324   0.0702   0.0752   0.0867   0.1037   0.0518   0.1094   3.0208   1.1825   2.8116   1.1717 0.2092571 1.664721 
1 1 1   38   17    3 o   5.8271   0.6177   0.3718   0.0720   0.3671   0.1008   0.3767   0.1028   5.7917   0.8703   5.8625   0.8768 -0.7085371E-01 1.235413 
1 1 1   38   17    4 o   3.8852   0.8506   0.1831   0.0729   0.1696   0.1038   0.1963   0.1026   3.7512   1.2140   4.0193   1.1919 -0.2680817 1.701287 
1 1 1   38   17    5 o   2.5423   0.7818   0.0098   0.0746  -0.0193   0.1019   0.0434   0.1094   2.3270   1.0463   2.7576   1.1618 -0.4306471 1.563511 
1 1 1   38   17    6 o   2.7420   0.8105   0.0462   0.0744   0.0485   0.1048   0.0439   0.1055   2.7547   1.1475   2.7293   1.1449 0.2543783E-01 1.620932 
1 1 1   38   17    7 o   4.3650   0.8424   0.2325   0.0757   0.2191   0.1078   0.2455   0.1064   4.2284   1.2116   4.5017   1.1708 -0.2732887 1.684825 
1 1 1   38   17    8 o   2.7792   0.8035   0.0368   0.0762   0.1172   0.1075  -0.0442   0.1080   3.2845   1.2233   2.2739   1.0421 1.010669 1.606991 
1 1 1   38   17    9 o   2.9460   0.7985   0.0459   0.0765  -0.0751   0.1074   0.1707   0.1091   2.1349   1.0003   3.7570   1.2450 -1.622063 1.597092 
1 1 1   38   17   10 o   6.9069   0.5241   0.5112   0.0721   0.5386   0.1001   0.4815   0.1041   7.1227   0.7025   6.6912   0.7779 0.4314818 1.048187 
1 1 1   38   17   11 o   2.8171   0.8143   0.0543   0.0748   0.0957   0.1037   0.0094   0.1079   3.0908   1.1882   2.5433   1.1139 0.5475218 1.628654 
1 1 1   38   17   12 o   3.4147   0.8456   0.1310   0.0737   0.1789   0.1031   0.0809   0.1054   3.8416   1.2062   2.9878   1.1854 0.8538079 1.691178 
1 1 1   38   17   13 o   2.9678   0.8180   0.0782   0.0712   0.0419   0.0984   0.1182   0.1032   2.6574   1.1095   3.2782   1.2023 -0.6208503 1.636005 
1 1 1   38   17   14 o   2.5778   0.7921   0.0139   0.0764   0.0360   0.1108  -0.0062   0.1054   2.7229   1.1591   2.4326   1.0800 0.2903063 1.584274 
1 1 1   38   17   15 o   4.2288   0.8300   0.2151   0.0740   0.1638   0.1020   0.2720   0.1076   3.6960   1.2042   4.7616   1.1427 -1.065593 1.660065 
1 1 1   38   17   16 o   3.1115   0.8225   0.0975   0.0703   0.1359   0.1012   0.0618   0.0976   3.4299   1.1970   2.7931   1.1284 0.6368027 1.645037 
1 1 1   38   17   17 o   2.7562   0.7648   0.0576   0.0638   0.0121   0.0877   0.1085   0.0929   2.3551   1.0175   3.1574   1.1421 -0.8023286 1.529564 
1 1 1   38   17   18 o   2.5300   0.7407   0.0369   0.0617   0.0579   0.0874   0.0161   0.0870   2.6862   1.0750   2.3738   1.0194 0.3124716 1.481472 
1 1 1   38   17   19 o   3.4797   0.7599   0.1410   0.0585   0.1224   0.0814   0.1608   0.0840   3.2680   1.0758   3.6914   1.0735 -0.4233942 1.519755 
1 1 1   38   17   20 o   4.3496   0.6775   0.2161   0.0573   0.2385   0.0843   0.1968   0.0781   4.5653   0.9542   4.1340   0.9622 0.4312935 1.355086 
1 1 1   38   17   21 o   3.7294   0.6677   0.1602   0.0503   0.1325   0.0709   0.1882   0.0713   3.3877   0.9868   4.0711   0.8996 -0.6833570 1.335325 
1 1 1   38   17   22 f   4.0978   0.5972   0.1893   0.0487   0.1048   0.0677   0.2801   0.0702   3.0509   0.9803   5.1448   0.6823 -2.093942 1.194359 
1 1 1   38   17   23 f   2.6218   0.6927   0.0659   0.0487   0.0649   0.0660   0.0671   0.0721   2.5894   0.9595   2.6542   0.9992 -0.6484437E-01 1.385316 
1 1 1   38   17   24 o   2.3019   0.6384   0.0279   0.0465  -0.0233   0.0653   0.0806   0.0663   1.8412   0.8322   2.7626   0.9684 -0.9213372 1.276880 
1 1 1   38   17   25 o   2.5324   0.6527   0.0602   0.0444   0.0882   0.0619   0.0304   0.0639   2.8361   0.9378   2.2287   0.9081 0.6074646 1.305401 
1 1 1   38   17   26 f   1.7847   0.5687  -0.0223   0.0432  -0.0115   0.0598  -0.0340   0.0626   1.8351   0.8141   1.7344   0.7943 0.1006979 1.137369 
1 1 1   38   17   27 o   2.6740   0.6388   0.0765   0.0407   0.0836   0.0565   0.0689   0.0587   2.7620   0.8959   2.5860   0.9109 0.1759892 1.277628 
1 1 1   38   17   28 o   3.0920   0.8297   0.0994   0.0688   0.1172   0.0802   0.0498   0.1339   3.2101   1.0677   2.9740   1.2702 0.2361531 1.659318 
1 1 1   38   18    0 o   1.8894   0.8609   0.0227   0.1027   0.0227   0.1027   0.0227   0.1027   1.8894   1.2174   1.8894   1.2174 0.000000 0.000000 
1 1 1   38   18    1 o   3.2746   0.8265   0.1048   0.0735   0.0288   0.1006   0.1918   0.1077   2.5896   1.1034   3.9596   1.2308 -1.370014 1.652993 
1 1 1   38   18    2 o   3.8557   0.8548   0.1799   0.0731   0.1725   0.0996   0.1885   0.1075   3.7839   1.1854   3.9276   1.2319 -0.1437418 1.709579 
1 1 1   38   18    3 o   2.6880   0.7957   0.0418   0.0720   0.0289   0.1014   0.0549   0.1022   2.5977   1.1073   2.7784   1.1431 -0.1807039 1.591473 
1 1 1   38   18    4 o   4.1379   0.8253   0.2070   0.0715   0.2294   0.1024   0.1857   0.0998   4.3580   1.1555   3.9178   1.1786 0.4401960 1.650553 
1 1 1   38   18    5 o   2.6799   0.7987   0.0373   0.0729   0.0214   0.0981   0.0567   0.1088   2.5201   1.0823   2.8398   1.1750 -0.3197074 1.597468 
1 1 1   38   18    6 o   2.8247   0.8151   0.0607   0.0728   0.0545   0.1046   0.0666   0.1014   2.7942   1.1541   2.8552   1.1515 -0.6101251E-01 1.630299 
1 1 1   38   18    7 o   3.0270   0.8104   0.0910   0.0685   0.1179   0.0951   0.0620   0.0988   3.2510   1.1579   2.8030   1.1342 0.4480598 1.620846 
1 1 1   38   18    8 o   2.9979   0.8098   0.0886   0.0676   0.0773   0.0940   0.1008   0.0975   2.8890   1.1268   3.1068   1.1633 -0.2177351 1.619538 
1 1 1   38   18    9 o   2.7186   0.7801   0.0501   0.0678   0.0120   0.0949   0.0897   0.0968   2.4295   1.0541   3.0077   1.1504 -0.5782661 1.560276 
1 1 1   38   18   10 o   5.0725   0.6495   0.2969   0.0625   0.4046   0.0881   0.1878   0.0887   6.1674   0.7141   3.9776   1.0850 2.189855 1.298955 
1 1 1   38   18   11 o   4.4603   0.6553   0.2258   0.0576   0.2782   0.0816   0.1737   0.0814   5.0735   0.8040   3.8471   1.0351 1.226386 1.310688 
1 1 1   38   18   12 o   2.4124   0.6955  -0.0098   0.0621  -0.1202   0.0869   0.1054   0.0888   1.7116   0.8279   3.1133   1.1178 -1.401726 1.390978 
1 1 1   38   18   13 o   2.2886   0.6937   0.0004   0.0597   0.0553   0.0835  -0.0569   0.0853   2.6336   1.0519   1.9436   0.9046 0.6899334 1.387335 
1 1 1   38   18   14 o   2.7190   0.7436   0.0672   0.0576   0.0682   0.0800   0.0662   0.0830   2.7170   1.0437   2.7211   1.0593 -0.4010677E-02 1.487126 
1 1 1   38   18   15 o   3.6800   0.7221   0.1583   0.0551   0.1719   0.0779   0.1445   0.0781   3.8409   1.0031   3.5191   1.0389 0.3217542 1.444138 
1 1 1   38   18   16 o   2.4361   0.6935   0.0292   0.0545  -0.0183   0.0743   0.0843   0.0801   2.0000   0.8964   2.8722   1.0585 -0.8722507 1.387061 
1 1 1   38   18   17 o   2.2614   0.6733   0.0109   0.0545   0.0560   0.0756  -0.0382   0.0787   2.5743   1.0092   1.9484   0.8916 0.6258467 1.346617 
1 1 1   38   18   18 o   2.5940   0.7042   0.0582   0.0526   0.0837   0.0721   0.0292   0.0770   2.8254   1.0078   2.3625   0.9837 0.4628847 1.408308 
1 1 1   38   18   19 o   2.4824   0.6830   0.0485   0.0498   0.0221   0.0697   0.0760   0.0712   2.2249   0.9317   2.7399   0.9991 -0.5149722 1.366083 
1 1 1   38   18   20 o   3.4959   0.6762   0.1405   0.0485   0.1358   0.0664   0.1460   0.0712   3.4390   0.9389   3.5528   0.9733 -0.1138575 1.352366 
1 1 1   38   18   21 o   2.8808   0.6646   0.0843   0.0477   0.0313   0.0664   0.1408   0.0686   2.2655   0.9250   3.4961   0.9544 -1.230591 1.329118 
1 1 1   38   18   22 f   3.7679   0.5928   0.1565   0.0451   0.1053   0.0619   0.2146   0.0660   3.0524   0.9299   4.4835   0.7355 -1.431071 1.185633 
1 1 1   38   18   23 o   2.0338   0.6165   0.0077   0.0449   0.0023   0.0632   0.0132   0.0639   1.9867   0.8611   2.0809   0.8826 -0.9418130E-01 1.233065 
1 1 1   38   18   24 o   2.3349   0.6369   0.0458   0.0421   0.0516   0.0592   0.0399   0.0600   2.3928   0.9041   2.2771   0.8972 0.1157463 1.273758 
1 1 1   38   19    0 o   1.9652   0.8937   0.0274   0.1099   0.0274   0.1099   0.0274   0.1099   1.9652   1.2639   1.9652   1.2639 0.000000 0.000000 
1 1 1   38   19    1 f   4.0539   0.8858   0.2017   0.0789   0.1866   0.1079   0.2191   0.1157   3.9081   1.2350   4.1996   1.2703 -0.2915349 1.771697 
1 1 1   38   19    2 o   2.9708   0.8080   0.0795   0.0692   0.1248   0.1012   0.0397   0.0948   3.3308   1.1935   2.6108   1.0896 0.7200477 1.616073 
1 1 1   38   19    3 o   2.8782   0.7904   0.0762   0.0657   0.0572   0.0935   0.0947   0.0922   2.7269   1.1033   3.0294   1.1320 -0.3024409 1.580732 
1 1 1   38   19    4 o   7.7384   0.3930   0.6216   0.0607   0.6750   0.0870   0.5709   0.0847   8.0708   0.5389   7.4060   0.5720 0.6647892 0.7859175 
1 1 1   38   19    5 o   2.3011   0.7085   0.0059   0.0611   0.0015   0.0868   0.0102   0.0860   2.2787   0.9984   2.3235   1.0056 -0.4487395E-01 1.417099 
1 1 1   38   19    6 f   2.2864   0.7051   0.0045   0.0607   0.0005   0.0856   0.0085   0.0860   2.2593   0.9908   2.3134   1.0036 -0.5404902E-01 1.410241 
1 1 1   38   19    7 o   2.1730   0.6752  -0.0128   0.0583   0.0324   0.0829  -0.0573   0.0821   2.4476   1.0200   1.8985   0.8851 0.5491350 1.350451 
1 1 1   38   19    8 o   2.9068   0.7432   0.0885   0.0556   0.0881   0.0771   0.0889   0.0802   2.8955   1.0413   2.9181   1.0606 -0.2267146E-01 1.486324 
1 1 1   38   19    9 o   2.0702   0.6595  -0.0280   0.0581  -0.0593   0.0806   0.0059   0.0839   1.8674   0.8730   2.2730   0.9888 -0.4055420 1.319059 
1 1 1   38   19   10 o   4.8097   0.5856   0.2573   0.0542   0.3020   0.0756   0.2101   0.0777   5.3308   0.7095   4.2887   0.9319 1.042080 1.171254 
1 1 1   38   19   11 f   4.0823   0.6338   0.1859   0.0534   0.0966   0.0730   0.2892   0.0785   2.9682   1.0183   5.1965   0.7550 -2.228220 1.267665 
1 1 1   38   19   12 o   3.3032   0.7217   0.1247   0.0526   0.1082   0.0719   0.1435   0.0770   3.0972   1.0112   3.5092   1.0301 -0.4120383 1.443474 
1 1 1   38   19   13 o   2.9941   0.6941   0.0958   0.0512   0.1446   0.0716   0.0447   0.0733   3.5341   0.9799   2.4542   0.9834 1.079862 1.388275 
1 1 1   38   19   14 o   3.3657   0.6840   0.1296   0.0493   0.0999   0.0691   0.1607   0.0705   2.9947   0.9907   3.7368   0.9433 -0.7421713 1.367933 
1 1 1   38   19   15 o   2.9689   0.6527   0.0887   0.0475   0.0273   0.0649   0.1593   0.0696   2.2136   0.9107   3.7241   0.9352 -1.510493 1.305380 
1 1 1   38   19   16 o   3.5014   0.6508   0.1397   0.0467   0.1700   0.0673   0.1115   0.0648   3.8711   0.8882   3.1318   0.9515 0.7392530 1.301596 
1 1 1   38   19   17 o   2.3469   0.6535   0.0419   0.0454   0.0567   0.0641   0.0271   0.0644   2.4883   0.9409   2.2055   0.9072 0.2827773 1.307040 
1 1 1   38   19   18 o   2.6217   0.6535   0.0706   0.0428   0.0598   0.0602   0.0816   0.0609   2.4920   0.9180   2.7514   0.9303 -0.2593417 1.306963 
1 1 1   38   19   19 o   2.6635   0.6365   0.0707   0.0428   0.0311   0.0600   0.1117   0.0610   2.1904   0.8847   3.1365   0.9154 -0.9461117 1.273053 
1 1 1   38   19   20 o   2.8191   0.8517   0.0412   0.0805   0.0409   0.0974   0.0419   0.1432   2.6419   1.1036   2.9963   1.2975 -0.3543932 1.703340 
1 1 1   38   20    0 o   2.8733   0.8683   0.1254   0.0715   0.1254   0.0715   0.1254   0.0715   2.8733   1.2280   2.8733   1.2280 0.000000 0.000000 
1 1 1   38   20    1 o   2.2336   0.6471   0.0187   0.0485  -0.0245   0.0681   0.0631   0.0690   1.8752   0.8485   2.5920   0.9771 -0.7168670 1.294123 
1 1 1   38   20    2 o   2.7387   0.6958   0.0713   0.0517   0.0227   0.0744   0.1166   0.0718   2.2839   0.9599   3.1935   1.0076 -0.9096308 1.391690 
1 1 1   38   20    3 o   2.2838   0.6697   0.0248   0.0509   0.0485   0.0710  -0.0004   0.0731   2.4670   0.9750   2.1006   0.9183 0.3663261 1.339304 
1 1 1   38   20    4 o   2.0451   0.6281  -0.0241   0.0521   0.0471   0.0734  -0.0964   0.0740   2.4767   0.9872   1.6136   0.7769 0.8630756 1.256278 
1 1 1   38   20    5 o   5.4225   0.4776   0.3095   0.0517   0.2914   0.0703   0.3308   0.0762   5.2530   0.6693   5.5920   0.6814 -0.3389707 0.9551703 
1 1 1   38   20    6 o   2.4595   0.6781   0.0352   0.0524  -0.0232   0.0735   0.0953   0.0746   1.9596   0.8844   2.9593   1.0282 -0.9997240 1.356182 
1 1 1   38   20    7 o   2.8839   0.7192   0.0811   0.0538   0.0380   0.0730   0.1322   0.0796   2.3931   0.9724   3.3748   1.0600 -0.9817104 1.438455 
1 1 1   38   20    8 o   2.3447   0.6697   0.0275   0.0513   0.0728   0.0720  -0.0192   0.0731   2.7113   1.0029   1.9781   0.8879 0.7331902 1.339420 
1 1 1   38   20    9 o   5.8759   0.3889   0.3576   0.0457   0.3417   0.0630   0.3753   0.0663   5.7385   0.5485   6.0133   0.5514 -0.2747464 0.7777709 
1 1 1   38   20   10 o   2.8155   0.7031   0.0837   0.0495   0.0810   0.0685   0.0867   0.0715   2.7779   0.9835   2.8531   1.0050 -0.7521343E-01 1.406154 
1 1 1   38   20   11 o   2.1522   0.6410   0.0035   0.0500  -0.0471   0.0706   0.0544   0.0708   1.7844   0.8274   2.5201   0.9792 -0.7356673 1.282003 
1 1 1   38   20   12 o   1.9737   0.6117  -0.0205   0.0488  -0.0722   0.0684   0.0333   0.0698   1.6278   0.7736   2.3197   0.9477 -0.6918392 1.223383 
1 1 1   38   20   13 o   2.3560   0.6673   0.0398   0.0477   0.0346   0.0656   0.0456   0.0695   2.2853   0.9242   2.4268   0.9628 -0.1414804 1.334581 
1 1 1   38   20   14 o   2.6309   0.7550   0.0506   0.0620   0.0466   0.0899   0.0543   0.0857   2.6190   1.0740   2.6429   1.0615 -0.2393317E-01 1.510049 
1 1 1   39    1    0 o   16.925   1.2040   2.9733   0.5658   2.9733   0.5658   2.9733   0.5658   16.925   1.7027   16.925   1.7027 0.000000 0.000000 
1 1 1   39    1    1 o   38.185   0.6240   14.644   0.4765   14.746   0.6782   14.544   0.6696   38.316   0.8850   38.053   0.8798 0.2622719 1.247917 
1 1 1   39    1    2 o   5.6318   1.7500  -0.1599   0.3884   0.0732   0.5530  -0.3867   0.5456   6.1963   2.6112   5.0673   2.3307 1.129005 3.500059 
1 1 1   39    1    3 o   38.018   0.6309   14.514   0.4786   14.436   0.6547   14.604   0.7015   37.914   0.8634   38.122   0.9200 -0.2083244 1.261705 
1 1 1   39    1    4 o   16.827   1.1450   2.8752   0.3852   2.8218   0.5468   2.9279   0.5429   16.668   1.6401   16.985   1.5981 -0.3169460 2.289924 
1 1 1   39    1    5 o   7.9405   2.0171   0.5037   0.4133   0.8796   0.6469   0.2444   0.5373   9.2473   3.0323   6.6337   2.6608 2.613568 4.034170 
1 1 1   39    1    6 o   5.7930   1.7600  -0.0178   0.3691   0.0948   0.5237  -0.1290   0.5203   6.1029   2.5550   5.4831   2.4211 0.6198549 3.519933 
1 1 1   39    1    7 o   28.374   0.7221   8.1108   0.4094   8.4368   0.5755   7.7770   0.5824   28.957   0.9938   27.792   1.0478 1.164980 1.444126 
1 1 1   39    1    8 o   35.186   0.6349   12.446   0.4454   12.460   0.6064   12.431   0.6562   35.215   0.8610   35.158   0.9332 0.5630493E-01 1.269746 
1 1 1   39    1    9 o   10.252   1.7705   1.1375   0.3608   1.0201   0.5097   1.2556   0.5108   9.7113   2.5798   10.793   2.4255 -1.082033 3.541005 
1 1 1   39    1   10 o   39.760   0.5625   15.881   0.4472   15.635   0.6345   16.123   0.6304   39.452   0.8042   40.067   0.7867 -0.6149139 1.124956 
1 1 1   39    1   11 o   15.667   1.1769   2.5155   0.3669   2.3152   0.5306   2.6992   0.5080   15.048   1.7630   16.287   1.5596 -1.238776 2.353833 
1 1 1   39    1   12 o   42.755   0.5276   18.347   0.4511   18.762   0.6471   17.955   0.6291   43.224   0.7485   42.285   0.7439 0.9388504 1.055288 
1 1 1   39    1   13 o   27.025   0.6845   7.3564   0.3696   6.9187   0.5184   7.8089   0.5271   26.204   0.9892   27.847   0.9464 -1.643620 1.369002 
1 1 1   39    1   14 o   28.974   0.6391   8.4504   0.3704   8.4831   0.5235   8.4176   0.5240   29.030   0.9017   28.917   0.9060 0.1132336 1.278260 
1 1 1   39    1   15 o   9.3175   1.8523   0.9371   0.3620   0.7686   0.4980   1.1261   0.5273   8.4981   2.6480   10.137   2.5908 -1.638773 3.704632 
1 1 1   39    1   16 o   28.523   0.6828   8.2023   0.3891   8.1949   0.5380   8.2104   0.5633   28.515   0.9434   28.531   0.9872 -0.1637268E-01 1.365509 
1 1 1   39    1   17 o   8.1671   1.8545   0.6934   0.3470   0.5474   0.4806   0.8522   0.5014   7.4737   2.6085   8.8605   2.6367 -1.386798 3.708974 
1 1 1   39    1   18 o   22.035   0.8879   4.9169   0.3907   4.6107   0.5361   5.2638   0.5706   21.305   1.2583   22.766   1.2532 -1.460493 1.775875 
1 1 1   39    1   19 o   18.837   0.9200   3.6088   0.3463   3.7288   0.5015   3.4994   0.4789   19.133   1.3105   18.540   1.2914 0.5931721 1.839911 
1 1 1   39    1   20 f   15.743   1.0428   2.5369   0.3269   2.5946   0.4877   2.4898   0.4406   15.889   1.5346   15.597   1.4124 0.2918615 2.085688 
1 1 1   39    1   21 o   21.263   0.8675   4.6310   0.3670   4.2539   0.5311   4.9757   0.5076   20.405   1.3013   22.121   1.1474 -1.715534 1.734920 
1 1 1   39    1   22 o   7.3850   1.6875   0.5836   0.2841   0.5461   0.4223   0.6147   0.3839   7.2447   2.4500   7.5254   2.3211 -0.2807465 3.374932 
1 1 1   39    1   23 o   19.981   0.7389   4.0675   0.2942   3.8649   0.4279   4.2491   0.4051   19.491   1.0977   20.470   0.9895 -0.9785652 1.477810 
1 1 1   39    1   24 o   5.0081   1.4987   0.0276   0.2629   0.1935   0.3901  -0.1105   0.3558   5.6089   2.2599   4.4074   1.9689 1.201444 2.997314 
1 1 1   39    1   25 o   6.3078   1.5101   0.4108   0.2271   0.3868   0.3272   0.4332   0.3155   6.1976   2.1534   6.4180   2.1177 -0.2204347 3.020209 
1 1 1   39    1   26 o   12.645   0.8646   1.6418   0.2185   1.6700   0.3150   1.6157   0.3035   12.746   1.2356   12.544   1.2096 0.2018490 1.729117 
1 1 1   39    1   27 o   9.7808   1.1002   1.0014   0.2150   1.0189   0.3125   0.9856   0.2961   9.8532   1.5860   9.7083   1.5251 0.1448431 2.200340 
1 1 1   39    1   28 o   16.279   0.6508   2.7017   0.2111   2.4189   0.2965   2.9925   0.3006   15.400   0.9626   17.158   0.8760 -1.757689 1.301502 
1 1 1   39    1   29 o   5.9883   1.3545   0.3811   0.1912   0.5303   0.2686   0.2280   0.2721   6.8687   1.8949   5.1078   1.9359 1.760846 2.708946 
1 1 1   39    1   30 o   21.720   0.4707   4.7762   0.2045   4.7987   0.2916   4.7545   0.2868   21.768   0.6697   21.671   0.6617 0.9727669E-01 0.9414496 
1 1 1   39    1   31 o   4.8759   1.3102   0.1844   0.1822   0.3406   0.2718   0.0570   0.2455   5.6390   1.9623   4.1127   1.7367 1.526295 2.620461 
1 1 1   39    1   32 o   11.514   0.7108   1.3723   0.1637   1.3681   0.2331   1.3764   0.2299   11.494   1.0139   11.535   0.9965 -0.4178143E-01 1.421603 
1 1 1   39    1   33 o   6.6927   1.1432   0.5088   0.1513   0.5501   0.2213   0.4726   0.2074   6.9492   1.6206   6.4361   1.6129 0.5130563 2.286435 
1 1 1   39    1   34 o   4.8076   1.2530   0.2190   0.1589   0.1418   0.2075   0.3286   0.2472   4.2100   1.6656   5.4052   1.8722 -1.195211 2.505910 
1 1 1   39    1   35 o   7.7474   0.9591   0.6517   0.1436   0.5146   0.1916   0.8277   0.2171   6.7202   1.4660   8.7746   1.2369 -2.054473 1.918154 
1 1 1   39    1   36 o   5.3811   1.1743   0.3424   0.1416   0.4047   0.1937   0.2709   0.2074   5.8561   1.6061   4.9060   1.7136 0.9500971 2.348633 
1 1 1   39    1   37 o   6.2296   1.0808   0.4560   0.1345   0.3809   0.1864   0.5377   0.1944   5.6561   1.5848   6.8030   1.4701 -1.146838 2.161665 
1 1 1   39    1   38 o   4.3280   1.1361   0.1939   0.1342   0.1228   0.1931   0.2604   0.1866   3.9180   1.5852   4.7380   1.6280 -0.8200138 2.272290 
1 1 1   39    1   39 o   7.9267   0.7443   0.6808   0.1175   0.6943   0.1607   0.6653   0.1724   8.0407   0.9993   7.8127   1.1033 0.2280159 1.488547 
1 1 1   39    1   40 o   3.2928   0.9570   0.0590   0.1078   0.1467   0.1443  -0.0519   0.1623   3.7527   1.4132   2.8328   1.2907 0.9198272 1.913924 
1 1 1   39    1   41 o   7.8687   0.6710   0.6784   0.1027   0.6876   0.1318   0.6642   0.1638   8.0197   0.8217   7.7176   1.0611 0.3021021 1.342080 
1 1 1   39    1   42 o   4.4186   0.9078   0.2505   0.0901   0.3190   0.1180   0.1547   0.1396   5.1616   1.1699   3.6757   1.3884 1.485950 1.815593 
1 1 1   39    1   43 o   3.9238   0.9132   0.1800   0.0850   0.1174   0.1130   0.2613   0.1288   3.3054   1.2492   4.5421   1.3323 -1.236730 1.826319 
1 1 1   39    1   44 o   2.9559   0.8161   0.0614   0.0784   0.1491   0.1048  -0.0500   0.1181   3.5567   1.2204   2.3551   1.0838 1.201540 1.632198 
1 1 1   39    1   45 o   3.3423   0.8475   0.1202   0.0742   0.0697   0.1031   0.1745   0.1070   2.8901   1.1631   3.7945   1.2329 -0.9044075 1.694936 
1 1 1   39    1   46 o   5.2649   0.6523   0.3077   0.0663   0.2959   0.0867   0.3244   0.1029   5.2194   0.8308   5.3104   1.0058 -0.9103775E-01 1.304593 
1 1 1   39    1   47 o   3.1552   0.7965   0.1087   0.0635   0.0989   0.0865   0.1203   0.0936   3.0424   1.1020   3.2681   1.1503 -0.2257328 1.592955 
1 1 1   39    1   48 o   5.8596   0.5264   0.3660   0.0616   0.3443   0.0846   0.3906   0.0899   5.6745   0.7455   6.0446   0.7435 -0.3701453 1.052886 
1 1 1   39    1   49 o   2.9080   0.7522   0.0869   0.0573   0.0732   0.0796   0.1016   0.0827   2.7630   1.0471   3.0530   1.0803 -0.2900875 1.504483 
1 1 1   39    1   50 o   3.6352   0.7311   0.1550   0.0560   0.1721   0.0782   0.1370   0.0802   3.8424   1.0055   3.4280   1.0615 0.4143672 1.462116 
1 1 1   39    1   51 o   2.5385   0.7132   0.0471   0.0556   0.0778   0.0771   0.0141   0.0802   2.7918   1.0369   2.2851   0.9797 0.5067420 1.426494 
1 1 1   39    1   52 o   1.7135   0.5628  -0.0462   0.0464  -0.0401   0.0659  -0.0521   0.0654   1.7505   0.8071   1.6765   0.7846 0.7400596E-01 1.125624 
1 1 1   39    1   53 o   3.4917   0.5463   0.1335   0.0386   0.0853   0.0533   0.1867   0.0560   2.7773   0.8663   4.2061   0.6656 -1.428807 1.092505 
1 1 1   39    2    0 o   20.654   0.9189   4.3413   0.5324   4.3413   0.5324   4.3413   0.5324   20.654   1.2995   20.654   1.2995 0.000000 0.000000 
1 1 1   39    2    1 o   8.9660   1.8314   0.8630   0.3473   0.9279   0.4890   0.7970   0.4934   9.2695   2.5564   8.6624   2.6230 0.6071043 3.662711 
1 1 1   39    2    2 o   22.816   0.8237   5.2562   0.3759   5.2513   0.5319   5.2610   0.5313   22.806   1.1661   22.827   1.1636 -0.2137375E-01 1.647392 
1 1 1   39    2    3 o   6.9734   1.8325   0.3432   0.3665   0.6868   0.5066  -0.0339   0.5309   8.1856   2.6834   5.7612   2.4964 2.424416 3.665041 
1 1 1   39    2    4 o   14.313   1.2414   2.0957   0.3540   2.3363   0.5064   1.8657   0.4951   15.132   1.6732   13.495   1.8342 1.636656 2.482733 
1 1 1   39    2    5 o   17.369   1.0312   3.0630   0.3581   2.9969   0.5005   3.1325   0.5127   17.177   1.4567   17.561   1.4599 -0.3837891 2.062344 
1 1 1   39    2    6 f   23.843   0.7826   5.7382   0.3731   5.8305   0.5252   5.6442   0.5301   24.039   1.0925   23.646   1.1208 0.3925648 1.565189 
1 1 1   39    2    7 o   14.977   1.1477   2.2897   0.3432   2.1302   0.4834   2.4519   0.4874   14.441   1.6737   15.512   1.5709 -1.071646 2.295436 
1 1 1   39    2    8 o   9.0897   1.7545   0.8894   0.3364   1.1557   0.4777   0.6275   0.4738   10.334   2.3619   7.8452   2.5950 2.488989 3.508905 
1 1 1   39    2    9 o   8.4592   1.8554   0.7448   0.3480   0.6045   0.4704   0.9145   0.5173   7.7308   2.5858   9.1877   2.6617 -1.456884 3.710894 
1 1 1   39    2   10 o   13.344   1.2495   1.8410   0.3271   1.4216   0.4575   2.2792   0.4677   11.740   1.9485   14.947   1.5646 -3.206365 2.498935 
1 1 1   39    2   11 o   18.871   0.8754   3.6060   0.3303   3.6777   0.4742   3.5383   0.4604   19.052   1.2445   18.690   1.2316 0.3619137 1.750892 
1 1 1   39    2   12 o   9.7120   1.6295   1.0256   0.3132   0.8725   0.4413   1.1811   0.4445   8.9574   2.4100   10.467   2.1939 -1.509360 3.259027 
1 1 1   39    2   13 o   15.000   1.0591   2.3071   0.3118   2.8880   0.4498   1.7701   0.4325   16.857   1.3342   13.142   1.6453 3.714700 2.118270 
1 1 1   39    2   14 o   31.919   0.5910   10.259   0.3771   10.358   0.5285   10.156   0.5384   32.079   0.8237   31.759   0.8476 0.3199158 1.181914 
1 1 1   39    2   15 o   16.598   0.9351   2.7975   0.3099   3.0409   0.4492   2.5764   0.4281   17.290   1.2989   15.905   1.3457 1.385108 1.870277 
1 1 1   39    2   16 o   24.561   0.6991   6.1112   0.3425   5.8236   0.4947   6.3760   0.4746   23.993   1.0310   25.129   0.9444 -1.135302 1.398148 
1 1 1   39    2   17 o   7.6390   1.8578   0.5935   0.3459   0.7005   0.4852   0.4831   0.4931   8.0895   2.6261   7.1886   2.6286 0.9008374 3.715663 
1 1 1   39    2   18 o   33.142   0.6325   11.081   0.4183   10.905   0.5708   11.286   0.6148   32.867   0.8684   33.417   0.9199 -0.5500946 1.265043 
1 1 1   39    2   19 o   20.259   0.9844   4.2110   0.3981   4.5586   0.5682   3.8761   0.5578   21.097   1.3467   19.422   1.4361 1.674635 1.968766 
1 1 1   39    2   20 o   17.615   0.9025   3.1776   0.3174   3.3831   0.4483   2.9710   0.4495   18.201   1.2315   17.030   1.3197 1.170832 1.805007 
1 1 1   39    2   21 o   12.462   1.2090   1.6213   0.3009   1.5923   0.4343   1.6481   0.4174   12.339   1.7599   12.584   1.6583 -0.2451887 2.418075 
1 1 1   39    2   22 o   25.083   0.5951   6.3670   0.2982   6.4698   0.4137   6.2559   0.4302   25.302   0.8176   24.865   0.8651 0.4374599 1.190276 
1 1 1   39    2   23 o   18.736   0.6873   3.5664   0.2575   3.4311   0.3610   3.7064   0.3673   18.372   0.9826   19.101   0.9614 -0.7293053 1.374653 
1 1 1   39    2   24 o   12.657   0.8869   1.6514   0.2239   1.5158   0.3168   1.7866   0.3164   12.121   1.3068   13.192   1.1993 -1.070538 1.773760 
1 1 1   39    2   25 o   5.7869   1.4482   0.3320   0.2100   0.3299   0.3027   0.3340   0.2916   5.7945   2.0655   5.7793   2.0305 0.1514292E-01 2.896453 
1 1 1   39    2   26 o   18.310   0.5892   3.4051   0.2156   3.3250   0.3090   3.4810   0.3008   18.093   0.8540   18.526   0.8119 -0.4333782 1.178343 
1 1 1   39    2   27 o   4.8629   1.3373   0.1785   0.1906   0.0812   0.2810   0.2615   0.2594   4.4896   1.8750   5.2361   1.9074 -0.7465091 2.674652 
1 1 1   39    2   28 o   17.486   0.5325   3.1055   0.1861   3.1212   0.2686   3.0910   0.2581   17.524   0.7663   17.449   0.7397 0.7537460E-01 1.065067 
1 1 1   39    2   29 o   4.3501   1.2758   0.0940   0.1823   0.1317   0.2417   0.0441   0.2777   4.4282   1.7810   4.2720   1.8272 0.1561751 2.551591 
1 1 1   39    2   30 o   18.723   0.5244   3.5220   0.1934   3.3081   0.2493   3.8447   0.3062   18.043   0.6910   19.404   0.7891 -1.361359 1.048896 
1 1 1   39    2   31 o   3.5645   1.1286  -0.0590   0.1662  -0.0215   0.2278  -0.1018   0.2431   3.6434   1.6062   3.4856   1.5859 0.1577470 2.257231 
1 1 1   39    2   32 o   19.170   0.4431   3.7337   0.1691   3.7120   0.2284   3.7599   0.2516   19.123   0.5972   19.217   0.6546 -0.9419250E-01 0.8861163 
1 1 1   39    2   33 o   13.563   0.5650   1.8987   0.1529   1.9635   0.2112   1.8275   0.2215   13.824   0.7640   13.303   0.8325 0.5207376 1.129959 
1 1 1   39    2   34 o   5.3857   1.1644   0.3412   0.1385   0.3859   0.1871   0.2869   0.2060   5.7455   1.5796   5.0259   1.7113 0.7196531 2.328833 
1 1 1   39    2   35 o   14.972   0.4538   2.2967   0.1353   2.3177   0.1839   2.2718   0.2000   15.064   0.6102   14.881   0.6719 0.1828766 0.9076474 
1 1 1   39    2   36 o   3.5274   1.0289   0.0545   0.1212  -0.0304   0.1641   0.1563   0.1797   2.9967   1.3380   4.0580   1.5635 -1.061246 2.057791 
1 1 1   39    2   37 o   3.8148   1.0404   0.1290   0.1165   0.1970   0.1591   0.0504   0.1712   4.2288   1.4985   3.4008   1.4439 0.8280377 2.080896 
1 1 1   39    2   38 o   3.7348   1.0415   0.1250   0.1159   0.0812   0.1671   0.1656   0.1609   3.4971   1.4523   3.9725   1.4931 -0.4753978 2.082908 
1 1 1   39    2   39 o   6.1908   0.8278   0.4403   0.0987   0.4247   0.1359   0.4577   0.1435   6.0801   1.1592   6.3014   1.1819 -0.2213693 1.655506 
1 1 1   39    2   40 o   4.1142   0.9661   0.2060   0.0927   0.1979   0.1268   0.2154   0.1358   4.0432   1.3426   4.1852   1.3894 -0.1419997 1.932135 
1 1 1   39    2   41 o   4.5296   0.9590   0.2640   0.0934   0.2777   0.1195   0.2424   0.1500   4.7425   1.2440   4.3167   1.4599 0.4257317 1.918025 
1 1 1   39    2   42 o   5.1659   0.8261   0.3227   0.0832   0.3420   0.1130   0.2999   0.1230   5.4013   1.0844   4.9304   1.2464 0.4709353 1.652110 
1 1 1   39    2   43 f   3.0656   0.8435   0.0739   0.0788   0.0012   0.1080   0.1566   0.1152   2.4990   1.1033   3.6321   1.2762 -1.133085 1.687034 
1 1 1   39    2   44 f   3.2033   0.8490   0.1090   0.0736   0.1157   0.1024   0.1019   0.1060   3.2540   1.1969   3.1526   1.2043 0.1013653 1.697930 
1 1 1   39    2   45 o   4.2334   0.7603   0.2082   0.0669   0.1328   0.0909   0.2977   0.0990   3.3868   1.1365   5.0799   1.0103 -1.693089 1.520577 
1 1 1   39    2   46 o   2.4247   0.7384   0.0147   0.0654   0.0329   0.0908  -0.0049   0.0942   2.5270   1.0611   2.3225   1.0273 0.2044835 1.476867 
1 1 1   39    2   47 o   4.4947   0.6952   0.2332   0.0607   0.2276   0.0876   0.2385   0.0843   4.4247   1.0113   4.5647   0.9542 -0.1400189 1.390419 
1 1 1   39    2   48 o   2.3540   0.7019   0.0206   0.0566   0.0006   0.0761   0.0454   0.0846   2.1451   0.9374   2.5629   1.0449 -0.4178188 1.403713 
1 1 1   39    2   49 o   2.6595   0.7289   0.0590   0.0559   0.0332   0.0761   0.0894   0.0825   2.3858   0.9848   2.9333   1.0749 -0.5474486 1.457885 
1 1 1   39    2   50 o   2.8137   0.7467   0.0613   0.0559   0.0249   0.0687   0.1324   0.0962   2.2375   0.9303   3.3899   1.1683 -1.152416 1.493429 
1 1 1   39    2   51 o   1.9545   0.6257  -0.0277   0.0528  -0.0173   0.0766  -0.0371   0.0728   2.0372   0.9118   1.8717   0.8570 0.1654850 1.251304 
1 1 1   39    2   52 o   2.4628   0.6614   0.0548   0.0449   0.0444   0.0689   0.0624   0.0593   2.4099   0.9578   2.5157   0.9124 -0.1057410 1.322765 
1 1 1   39    3    0 o   6.0087   2.1859   0.5544   0.4693   0.5544   0.4693   0.5544   0.4693   6.0087   3.0913   6.0087   3.0913 0.000000 0.000000 
1 1 1   39    3    1 o   15.311   1.0715   2.3900   0.3281   2.4055   0.4628   2.3743   0.4653   15.363   1.5060   15.260   1.5247 0.1035585 2.143075 
1 1 1   39    3    2 o   5.0629   1.5881  -0.1288   0.3209  -0.2035   0.4539  -0.0542   0.4538   4.8702   2.1978   5.2557   2.2929 -0.3855071 3.176176 
1 1 1   39    3    3 o   16.920   0.9890   2.9017   0.3336   2.5896   0.4592   3.2507   0.4855   15.952   1.4392   17.889   1.3570 -1.937754 1.978059 
1 1 1   39    3    4 o   22.719   0.7538   5.2117   0.3425   5.2912   0.4868   5.1337   0.4820   22.891   1.0632   22.547   1.0689 0.3444195 1.507599 
1 1 1   39    3    5 o   19.125   0.8761   3.7061   0.3350   3.5921   0.4703   3.8235   0.4774   18.825   1.2491   19.426   1.2287 -0.6010933 1.752133 
1 1 1   39    3    6 o   20.668   0.8875   4.3517   0.3617   4.2019   0.5546   4.4626   0.4771   20.331   1.3640   21.005   1.1358 -0.6737614 1.774953 
1 1 1   39    3    7 o   7.1857   1.7505   0.4960   0.3126   0.6682   0.4373   0.3159   0.4472   7.9430   2.4826   6.4285   2.4685 1.514479 3.501003 
1 1 1   39    3    8 o   13.986   1.1667   2.0313   0.3195   1.5678   0.4520   2.4944   0.4518   12.330   1.8329   15.642   1.4441 -3.312732 2.333396 
1 1 1   39    3    9 o   9.9417   1.6227   1.0770   0.3163   1.0951   0.4415   1.0579   0.4533   10.039   2.2543   9.8446   2.3347 0.1942024 3.245466 
1 1 1   39    3   10 o   6.2866   1.7155   0.2863   0.3073   0.4015   0.4489   0.1847   0.4216   6.7622   2.5036   5.8109   2.3461 0.9512768 3.431019 
1 1 1   39    3   11 o   22.657   0.7240   5.1791   0.3276   5.3914   0.4786   4.9918   0.4495   23.091   1.0363   22.224   1.0112 0.8663940 1.447916 
1 1 1   39    3   12 o   4.9255   1.5352  -0.0820   0.2947  -0.1071   0.4294  -0.0597   0.4052   4.9337   2.1863   4.9174   2.1558 0.1628494E-01 3.070436 
1 1 1   39    3   13 o   23.706   0.6731   5.6772   0.3190   5.4456   0.4473   5.9168   0.4550   23.211   0.9636   24.201   0.9400 -0.9897728 1.346131 
1 1 1   39    3   14 o   11.780   1.3507   1.4743   0.3093   1.3472   0.4443   1.5939   0.4309   11.163   2.0678   12.396   1.7382 -1.233750 2.701302 
1 1 1   39    3   15 o   16.873   0.9037   2.9031   0.3047   2.7700   0.4224   3.0476   0.4400   16.469   1.2826   17.277   1.2735 -0.8078842 1.807424 
1 1 1   39    3   16 o   21.079   0.7434   4.5075   0.3133   4.3161   0.4383   4.7074   0.4479   20.618   1.0628   21.539   1.0397 -0.9211731 1.486813 
1 1 1   39    3   17 o   31.078   0.5755   9.7469   0.3577   9.9317   0.5091   9.5667   0.5027   31.369   0.8114   30.786   0.8165 0.5836544 1.151077 
1 1 1   39    3   18 o   34.015   0.5205   11.660   0.3540   11.815   0.5058   11.511   0.4957   34.236   0.7386   33.794   0.7334 0.4423904 1.040926 
1 1 1   39    3   19 o   8.3442   1.7038   0.7782   0.3025   0.9106   0.4315   0.6502   0.4243   8.9911   2.3670   7.6973   2.4514 1.293831 3.407697 
1 1 1   39    3   20 o   6.1846   1.6063   0.3579   0.2607   0.3773   0.3543   0.3350   0.3851   6.2301   2.2331   6.1391   2.3095 0.9098244E-01 3.212517 
1 1 1   39    3   21 o   19.145   0.7012   3.7275   0.2671   3.7040   0.3595   3.7564   0.3991   19.094   0.9414   19.196   1.0396 -0.1018066 1.402475 
1 1 1   39    3   22 f   19.339   0.6026   3.7911   0.2330   3.7232   0.3273   3.8609   0.3319   19.162   0.8540   19.515   0.8504 -0.3522854 1.205142 
1 1 1   39    3   23 o   18.161   0.6190   3.3504   0.2247   3.3191   0.3218   3.3801   0.3139   18.073   0.8903   18.248   0.8601 -0.1751690 1.237915 
1 1 1   39    3   24 o   21.512   0.5592   4.6814   0.2391   4.6018   0.3195   4.7826   0.3604   21.319   0.7493   21.704   0.8303 -0.3845081 1.118374 
1 1 1   39    3   25 o   3.5197   1.1629  -0.2322   0.2025  -0.2141   0.2780  -0.2528   0.2956   3.5008   1.6307   3.5386   1.6584 -0.3789115E-01 2.325842 
1 1 1   39    3   26 o   6.0789   1.3387   0.3958   0.1853   0.2596   0.2510   0.5589   0.2747   5.1596   1.8764   6.9983   1.9097 -1.838710 2.677321 
1 1 1   39    3   27 o   6.0225   1.3324   0.4000   0.1793   0.3201   0.2422   0.4969   0.2667   5.4620   1.8555   6.5831   1.9125 -1.121108 2.664719 
1 1 1   39    3   28 o   8.2997   1.0737   0.7548   0.1735   0.7820   0.2369   0.7234   0.2548   8.5705   1.3823   8.0288   1.6433 0.5416927 2.147346 
1 1 1   39    3   29 o   5.8119   1.2558   0.3868   0.1646   0.4850   0.2238   0.2712   0.2429   6.5018   1.7012   5.1220   1.8476 1.379746 2.511504 
1 1 1   39    3   30 o   7.2546   1.1487   0.5987   0.1686   0.7947   0.2410   0.4110   0.2359   8.5689   1.4062   5.9402   1.8167 2.628706 2.297366 
1 1 1   39    3   31 o   9.0984   0.9445   0.9644   0.1543   1.1777   0.2014   0.6611   0.2402   10.634   0.9471   7.5626   1.6344 3.071662 1.888950 
1 1 1   39    3   32 f   16.031   0.4652   2.6293   0.1488   2.6755   0.2047   2.5775   0.2167   16.194   0.6321   15.868   0.6828 0.3258915 0.9304804 
1 1 1   39    3   33 o   18.818   0.4189   3.5915   0.1572   3.3761   0.2123   3.8527   0.2338   18.203   0.5831   19.433   0.6015 -1.230686 0.8377454 
1 1 1   39    3   34 o   8.1986   0.7660   0.7177   0.1254   0.6818   0.1711   0.7595   0.1843   7.9834   1.0714   8.4137   1.0951 -0.4302707 1.532059 
1 1 1   39    3   35 o   11.476   0.5236   1.3694   0.1197   1.4365   0.1648   1.2945   0.1741   11.797   0.6986   11.156   0.7801 0.6412392 1.047209 
1 1 1   39    3   36 o   3.4576   0.9974   0.0801   0.1113   0.1320   0.1527   0.0213   0.1626   3.7343   1.4404   3.1810   1.3800 0.5532131 1.994802 
1 1 1   39    3   37 o   8.2793   0.6636   0.7369   0.1098   0.7472   0.1577   0.7271   0.1531   8.3306   0.9465   8.2279   0.9303 0.1027050 1.327169 
1 1 1   39    3   38 o   3.5990   0.9486   0.1139   0.1032  -0.0299   0.1517   0.2380   0.1408   2.7961   1.2657   4.4020   1.4133 -1.605873 1.897242 
1 1 1   39    3   39 o   5.4260   0.8487   0.3560   0.0933   0.4791   0.1317   0.2322   0.1321   6.5481   1.0054   4.3038   1.3675 2.244290 1.697315 
1 1 1   39    3   40 o   5.5074   0.7955   0.3606   0.0860   0.4377   0.1204   0.2805   0.1228   6.2651   0.9608   4.7496   1.2682 1.515494 1.591050 
1 1 1   39    3   41 o   2.1598   0.7271  -0.1137   0.0854  -0.1241   0.1124  -0.0996   0.1314   2.0182   0.9683   2.3014   1.0849 -0.2832308 1.454159 
1 1 1   39    3   42 o   4.4048   0.8111   0.2328   0.0720   0.2193   0.0978   0.2487   0.1063   4.2759   1.1274   4.5337   1.1664 -0.2578416 1.622203 
1 1 1   39    3   43 o   2.9874   0.8064   0.0847   0.0674   0.0581   0.0909   0.1171   0.1004   2.7150   1.0923   3.2599   1.1866 -0.5448971 1.612784 
1 1 1   39    3   44 o   3.7603   0.7839   0.1684   0.0630   0.1760   0.0872   0.1601   0.0911   3.8517   1.0859   3.6689   1.1307 0.1828229 1.567702 
1 1 1   39    3   45 o   6.4013   0.4328   0.4275   0.0553   0.4067   0.0754   0.4518   0.0814   6.2365   0.6044   6.5661   0.6197 -0.3296704 0.8656307 
1 1 1   39    3   46 o   3.4348   0.7478   0.1375   0.0563   0.1392   0.0767   0.1355   0.0829   3.4592   1.0312   3.4104   1.0833 0.4882789E-01 1.495640 
1 1 1   39    3   47 o   2.6992   0.7213   0.0670   0.0536   0.0476   0.0729   0.0899   0.0790   2.4760   0.9848   2.9223   1.0540 -0.4463670 1.442513 
1 1 1   39    3   48 o   3.4733   0.6753   0.1381   0.0483   0.1269   0.0653   0.1515   0.0716   3.3273   0.9403   3.6192   0.9696 -0.2919676 1.350612 
1 1 1   39    3   49 f   2.5216   0.7012   0.0512   0.0513   0.0425   0.0672   0.0631   0.0792   2.3763   0.9455   2.6669   1.0359 -0.2905214 1.402474 
1 1 1   39    3   50 f   2.7468   0.6794   0.0786   0.0467   0.0990   0.0656   0.0575   0.0665   2.9776   0.9654   2.5160   0.9563 0.4616144 1.358822 
1 1 1   39    3   51 o   1.9595   0.6055  -0.0049   0.0447  -0.0196   0.0590   0.0148   0.0684   1.7669   0.7952   2.1521   0.9133 -0.3852017 1.210980 
1 1 1   39    4    0 o   13.891   1.1977   2.0419   0.4590   2.0419   0.4590   2.0419   0.4590   13.891   1.6938   13.891   1.6938 0.000000 0.000000 
1 1 1   39    4    1 o   30.429   0.5732   9.3101   0.3485   9.8494   0.5027   8.8108   0.4837   31.279   0.8035   29.580   0.8176 1.698627 1.146342 
1 1 1   39    4    2 o   10.454   1.4717   1.1676   0.3011   1.4923   0.4341   0.8667   0.4179   12.012   1.8068   8.8965   2.3236 3.115357 2.943431 
1 1 1   39    4    3 o   16.317   0.9743   2.7179   0.3174   2.7525   0.4379   2.6795   0.4607   16.437   1.3320   16.197   1.4221 0.2401714 1.948529 
1 1 1   39    4    4 o   26.758   0.6245   7.2106   0.3340   7.5376   0.4825   6.9097   0.4628   27.340   0.8824   26.176   0.8840 1.163733 1.249092 
1 1 1   39    4    5 o   5.2325   1.5712   0.0243   0.2908  -0.1053   0.4094   0.1562   0.4130   4.8145   2.1340   5.6504   2.3067 -0.8358836 3.142425 
1 1 1   39    4    6 o   5.2155   1.5744   0.0301   0.2907   0.0047   0.4151   0.0546   0.4071   5.1604   2.2214   5.2705   2.2316 -0.1100702 3.148792 
1 1 1   39    4    7 o   16.057   0.9969   2.6725   0.3156   2.3313   0.4661   2.9612   0.4288   15.061   1.5474   17.052   1.2574 -1.991874 1.993870 
1 1 1   39    4    8 o   16.498   0.8968   2.7742   0.2958   2.7792   0.4249   2.7695   0.4120   16.508   1.2870   16.488   1.2493 0.1969910E-01 1.793642 
1 1 1   39    4    9 o   7.6124   1.6839   0.6233   0.2902   0.4727   0.4245   0.7554   0.3976   6.9380   2.4485   8.2867   2.3123 -1.348791 3.367775 
1 1 1   39    4   10 o   28.739   0.5962   8.3251   0.3405   8.2510   0.4554   8.4189   0.5127   28.608   0.7959   28.870   0.8880 -0.2611179 1.192431 
1 1 1   39    4   11 o   23.624   0.6404   5.6433   0.3025   5.4883   0.4284   5.7973   0.4271   23.297   0.9195   23.952   0.8916 -0.6549683 1.280800 
1 1 1   39    4   12 o   26.733   0.6209   7.2045   0.3313   6.9485   0.4523   7.5011   0.4868   26.227   0.8622   27.240   0.8936 -1.012938 1.241730 
1 1 1   39    4   13 o   22.656   0.6798   5.1923   0.3078   4.8970   0.4271   5.5111   0.4438   21.984   0.9714   23.327   0.9513 -1.343870 1.359652 
1 1 1   39    4   14 o   12.456   1.1384   1.6099   0.2834   1.6072   0.3937   1.6128   0.4082   12.453   1.5809   12.458   1.6384 -0.5144119E-02 2.276721 
1 1 1   39    4   15 o   11.008   1.3524   1.3835   0.2766   0.6051   0.3888   2.1806   0.3935   7.4497   2.3435   14.566   1.3506 -7.116517 2.704814 
1 1 1   39    4   16 o   12.778   1.0268   1.6793   0.2613   1.9134   0.3833   1.4761   0.3570   13.618   1.4074   11.937   1.4955 1.680698 2.053583 
1 1 1   39    4   17 o   11.969   1.1108   1.4924   0.2654   1.4855   0.3644   1.5002   0.3874   11.954   1.5242   11.985   1.6162 -0.3036404E-01 2.221583 
1 1 1   39    4   18 o   7.0421   1.4117   0.5362   0.2292   0.8357   0.3179   0.2120   0.3308   8.7185   1.8769   5.3657   2.1092 3.352809 2.823362 
1 1 1   39    4   19 o   16.546   0.6908   2.7859   0.2279   2.7671   0.3102   2.8078   0.3360   16.496   0.9403   16.596   1.0122 -0.9903526E-01 1.381547 
1 1 1   39    4   20 o   6.5856   1.4456   0.4769   0.2112   0.5224   0.2846   0.4213   0.3151   6.8638   1.9698   6.3073   2.1164 0.5564909 2.891228 
1 1 1   39    4   21 o   17.819   0.6456   3.2366   0.2297   3.3306   0.3187   3.1350   0.3313   18.100   0.8803   17.539   0.9446 0.5611973 1.291178 
1 1 1   39    4   22 o   5.5771   1.4454   0.2989   0.2108   0.3046   0.2888   0.2923   0.3085   5.5751   2.0144   5.5791   2.0733 -0.3954887E-02 2.890701 
1 1 1   39    4   23 o   5.6858   1.3275   0.2960   0.2050   0.5909   0.2813  -0.0375   0.2992   7.2107   1.9171   4.1609   1.8369 3.049751 2.655068 
1 1 1   39    4   24 o   11.448   0.8960   1.4392   0.1941   1.7271   0.2564   1.0529   0.2970   12.957   0.9895   9.9392   1.4941 3.017303 1.792058 
1 1 1   39    4   25 f   4.0829   1.2503   0.0125   0.1891   0.0563   0.2591  -0.0375   0.2766   4.1957   1.7787   3.9701   1.7576 0.2255969 2.500603 
1 1 1   39    4   26 o   4.8084   1.2815   0.1854   0.1811   0.3506   0.2471  -0.0066   0.2662   5.6266   1.8739   3.9902   1.7484 1.636414 2.562934 
1 1 1   39    4   27 o   6.3403   1.2574   0.4648   0.1658   0.4507   0.2319   0.4795   0.2373   6.2462   1.7732   6.4344   1.7834 -0.1881666 2.514895 
1 1 1   39    4   28 o   8.9707   0.8883   0.8483   0.1576   0.6931   0.2123   1.0391   0.2353   8.0365   1.3210   9.9049   1.1878 -1.868400 1.776529 
1 1 1   39    4   29 o   8.8665   0.8790   0.8431   0.1556   0.8834   0.2188   0.8017   0.2215   9.1008   1.2020   8.6322   1.2829 0.4685764 1.758007 
1 1 1   39    4   30 o   12.297   0.6229   1.5741   0.1528   1.4454   0.2162   1.7024   0.2159   11.775   0.9182   12.820   0.8419 -1.045577 1.245787 
1 1 1   39    4   31 o   12.717   0.5738   1.6764   0.1453   1.4862   0.2031   1.8761   0.2081   11.956   0.8493   13.478   0.7720 -1.522091 1.147677 
1 1 1   39    4   32 o   8.4174   0.8226   0.7618   0.1380   0.7202   0.1856   0.8133   0.2063   8.1769   1.1348   8.6579   1.1911 -0.4810305 1.645196 
1 1 1   39    4   33 o   3.3801   1.0257   0.0351   0.1245   0.0515   0.1766   0.0188   0.1756   3.4602   1.4678   3.3001   1.4330 0.1600335 2.051352 
1 1 1   39    4   34 f   9.2063   0.6475   0.8989   0.1190   0.9640   0.1687   0.8343   0.1679   9.5572   0.8825   8.8554   0.9478 0.7017221 1.295080 
1 1 1   39    4   35 o   8.2103   0.6735   0.7242   0.1101   0.8109   0.1573   0.6411   0.1541   8.7210   0.9019   7.6995   1.0006 1.021484 1.347040 
1 1 1   39    4   36 o   5.2108   0.9702   0.3309   0.1025   0.3285   0.1466   0.3332   0.1433   5.1827   1.3870   5.2389   1.3570 -0.5626965E-01 1.940438 
1 1 1   39    4   37 o   5.7391   0.8690   0.4031   0.0990   0.2772   0.1455   0.5119   0.1351   4.6800   1.4257   6.7981   0.9939 -2.118075 1.737940 
1 1 1   39    4   38 o   2.9465   0.8969   0.0366   0.0959   0.0812   0.1435   0.0007   0.1289   3.2089   1.3401   2.6841   1.1926 0.5248547 1.793881 
1 1 1   39    4   39 o   4.6995   0.8823   0.2730   0.0843   0.2640   0.1188   0.2822   0.1197   4.6151   1.2543   4.7840   1.2411 -0.1689463 1.764555 
1 1 1   39    4   40 o   8.0211   0.4661   0.6756   0.0744   0.6530   0.0997   0.7041   0.1118   7.8866   0.6319   8.1556   0.6854 -0.2689676 0.9322466 
1 1 1   39    4   41 o   3.7902   0.8149   0.1588   0.0721   0.0766   0.0959   0.2655   0.1092   2.8953   1.1364   4.6851   1.1684 -1.789791 1.629877 
1 1 1   39    4   42 o   3.8122   0.8029   0.1726   0.0657   0.1534   0.0893   0.1952   0.0971   3.5999   1.1216   4.0245   1.1491 -0.4245369 1.605761 
1 1 1   39    4   43 o   4.3183   0.7238   0.2180   0.0615   0.2236   0.0847   0.2118   0.0896   4.3981   0.9870   4.2385   1.0589 0.1595659 1.447625 
1 1 1   39    4   44 o   2.6981   0.7507   0.0576   0.0604   0.0267   0.0829   0.0927   0.0881   2.4047   1.0120   2.9916   1.1090 -0.5869329 1.501301 
1 1 1   39    4   45 o   3.7208   0.7070   0.1591   0.0546   0.1201   0.0747   0.2039   0.0800   3.2364   1.0284   4.2053   0.9706 -0.9689002 1.414042 
1 1 1   39    4   46 o   2.4698   0.7013   0.0449   0.0529   0.0447   0.0741   0.0452   0.0754   2.4611   0.9876   2.4785   0.9958 -0.1740050E-01 1.402542 
1 1 1   39    4   47 o   2.0263   0.6270  -0.0114   0.0495  -0.0454   0.0676   0.0278   0.0726   1.7480   0.8103   2.3045   0.9570 -0.5565416 1.253965 
1 1 1   39    4   48 o   2.1922   0.6356   0.0253   0.0448   0.0086   0.0617   0.0439   0.0652   2.0159   0.8618   2.3685   0.9347 -0.3526635 1.271298 
1 1 1   39    4   49 o   3.9574   0.5135   0.1665   0.0395   0.1388   0.0526   0.2027   0.0600   3.5390   0.7644   4.3757   0.6859 -0.8366964 1.027008 
1 1 1   39    4   50 f   2.8798   0.6129   0.0929   0.0389   0.1115   0.0533   0.0717   0.0570   3.1479   0.8329   2.6116   0.8994 0.5363395 1.225850 
1 1 1   39    5    0 f   2.9103   1.4344  -0.3081   0.4059  -0.3081   0.4059  -0.3081   0.4059   2.9103   2.0285   2.9103   2.0285 0.000000 0.000000 
1 1 1   39    5    1 o   17.424   0.8202   3.0903   0.2858   3.1495   0.4053   3.0318   0.4030   17.591   1.1521   17.256   1.1677 0.3357048 1.640392 
1 1 1   39    5    2 o   5.4187   1.5681   0.1153   0.2781  -0.0604   0.3952   0.2875   0.3914   4.8259   2.1223   6.0115   2.3091 -1.185516 3.136251 
1 1 1   39    5    3 o   6.3926   1.6407   0.3420   0.2836   0.1114   0.3949   0.5875   0.4076   5.3653   2.2307   7.4199   2.4065 -2.054615 3.281324 
1 1 1   39    5    4 o   6.0458   1.6152   0.2900   0.2730   0.4369   0.3907   0.1497   0.3818   6.6624   2.3493   5.4291   2.2173 1.233346 3.230415 
1 1 1   39    5    5 o   5.8337   1.6048   0.2562   0.2690   0.2579   0.3879   0.2546   0.3735   5.8721   2.2896   5.7954   2.2494 0.7679987E-01 3.209650 
1 1 1   39    5    6 o   5.8857   1.6503   0.2113   0.2882   0.0971   0.3764   0.3730   0.4479   5.2081   2.1723   6.5633   2.4850 -1.355250 3.300622 
1 1 1   39    5    7 o   21.004   0.8058   4.4827   0.3381   4.2021   0.4663   4.7937   0.4909   20.310   1.1480   21.698   1.1312 -1.388313 1.611692 
1 1 1   39    5    8 o   15.499   0.9788   2.4654   0.3004   2.4451   0.3973   2.4926   0.4591   15.453   1.2854   15.545   1.4765 -0.9165096E-01 1.957636 
1 1 1   39    5    9 o   17.658   0.8373   3.1796   0.2927   3.1609   0.3868   3.2046   0.4476   17.623   1.0976   17.694   1.2649 -0.7074547E-01 1.674689 
1 1 1   39    5   10 o   14.913   1.0291   2.3018   0.3024   2.3347   0.3973   2.2565   0.4663   15.082   1.3172   14.744   1.5814 0.3380022 2.058105 
1 1 1   39    5   11 o   17.776   0.8573   3.2326   0.2981   3.2314   0.3838   3.2344   0.4732   17.814   1.0772   17.738   1.3339 0.7639694E-01 1.714532 
1 1 1   39    5   12 o   14.246   1.0025   2.1544   0.2756   2.3932   0.3601   1.8165   0.4284   15.297   1.1769   13.195   1.6233 2.101554 2.005018 
1 1 1   39    5   13 o   12.045   1.0956   1.5011   0.2587   1.1353   0.3511   1.9360   0.3828   10.404   1.6871   13.686   1.3983 -3.282349 2.191286 
1 1 1   39    5   14 o   16.229   0.8190   2.7131   0.2641   2.9977   0.3682   2.4117   0.3789   17.137   1.0742   15.321   1.2367 1.816624 1.638044 
1 1 1   39    5   15 o   8.5659   1.4456   0.8277   0.2466   0.9854   0.3419   0.6568   0.3560   9.4828   1.8693   7.6489   2.2055 1.833853 2.891151 
1 1 1   39    5   16 o   5.1855   1.3800   0.1760   0.2167   0.4146   0.2924  -0.1149   0.3228   6.2358   2.0386   4.1353   1.8605 2.100435 2.759972 
1 1 1   39    5   17 o   12.864   0.8578   1.7301   0.2172   1.9480   0.2961   1.4763   0.3195   13.795   1.0731   11.933   1.3386 1.862283 1.715674 
1 1 1   39    5   18 o   6.7063   1.4062   0.4831   0.2049   0.3521   0.2734   0.6509   0.3094   5.8117   1.9711   7.6009   2.0060 -1.789123 2.812344 
1 1 1   39    5   19 o   6.7931   1.3269   0.5234   0.1994   0.7336   0.2705   0.2729   0.2952   8.1518   1.7135   5.4344   2.0265 2.717472 2.653794 
1 1 1   39    5   20 o   20.352   0.5507   4.2066   0.2241   4.0863   0.3140   4.3314   0.3199   20.054   0.7830   20.650   0.7745 -0.5962944 1.101356 
1 1 1   39    5   21 o   4.2445   1.2813   0.0230   0.1973   0.1381   0.2730  -0.1028   0.2855   4.6453   1.8828   3.8438   1.7384 0.8014896 2.562570 
1 1 1   39    5   22 o   12.999   0.7485   1.7480   0.1944   1.7317   0.2689   1.7658   0.2814   12.944   1.0389   13.054   1.0778 -0.1103115 1.496969 
1 1 1   39    5   23 f   10.096   0.9724   1.0818   0.1951   1.2446   0.2821   0.9323   0.2702   10.855   1.2991   9.3357   1.4471 1.519778 1.944734 
1 1 1   39    5   24 o   9.7012   0.9713   1.0046   0.1884   1.0360   0.2688   0.9742   0.2641   9.8547   1.3639   9.5477   1.3833 0.3070326 1.942580 
1 1 1   39    5   25 o   14.826   0.6164   2.2630   0.1827   2.2994   0.2616   2.2284   0.2553   14.940   0.8756   14.712   0.8678 0.2285223 1.232766 
1 1 1   39    5   26 o   4.5280   1.2436   0.1698   0.1633   0.0927   0.2226   0.2597   0.2403   4.0563   1.6798   4.9998   1.8343 -0.9434714 2.487264 
1 1 1   39    5   27 o   5.6575   1.2664   0.3749   0.1612   0.4080   0.2259   0.3406   0.2299   5.8807   1.7738   5.4342   1.8078 0.4465523 2.532712 
1 1 1   39    5   28 o   4.3486   1.2062   0.1677   0.1529   0.1775   0.2188   0.1583   0.2137   4.4105   1.7195   4.2867   1.6922 0.1238003 2.412501 
1 1 1   39    5   29 o   8.3200   0.8896   0.7425   0.1470   0.8581   0.2238   0.6548   0.1950   8.8804   1.2601   7.7597   1.2562 1.120637 1.779299 
1 1 1   39    5   30 o   3.6490   1.0772   0.0700   0.1321   0.1132   0.1870   0.0268   0.1867   3.8619   1.5611   3.4361   1.4846 0.4257493 2.154317 
1 1 1   39    5   31 o   7.2959   0.9021   0.6006   0.1264   0.7390   0.1795   0.4643   0.1781   8.2892   1.0824   6.3026   1.4434 1.986636 1.804197 
1 1 1   39    5   32 o   7.8172   0.8044   0.6714   0.1244   0.7117   0.1679   0.6224   0.1851   8.1370   1.0319   7.4975   1.2343 0.6395278 1.608844 
1 1 1   39    5   33 o   6.5305   0.8790   0.4894   0.1106   0.5131   0.1571   0.4662   0.1556   6.7069   1.2161   6.3540   1.2697 0.3528562 1.758095 
1 1 1   39    5   34 o   5.6692   0.9281   0.3829   0.1033   0.4112   0.1480   0.3560   0.1443   5.8933   1.2911   5.4451   1.3337 0.4482222 1.856260 
1 1 1   39    5   35 o   3.2954   0.9463   0.0912   0.0975   0.0840   0.1403   0.0979   0.1357   3.2653   1.3407   3.3254   1.3358 -0.6003499E-01 1.892584 
1 1 1   39    5   36 o   2.6908   0.8402  -0.0241   0.0933   0.0811   0.1336  -0.1241   0.1303   3.1651   1.3053   2.2165   1.0583 0.9485600 1.680468 
1 1 1   39    5   37 o   6.6230   0.6683   0.4859   0.0884   0.5200   0.1294   0.4561   0.1210   6.8392   0.9463   6.4067   0.9440 0.4325576 1.336645 
1 1 1   39    5   38 o   4.2532   0.8643   0.2216   0.0821   0.1341   0.1166   0.3077   0.1156   3.4498   1.2760   5.0567   1.1662 -1.606912 1.728635 
1 1 1   39    5   39 o   6.4298   0.5619   0.4453   0.0722   0.4319   0.0993   0.4604   0.1051   6.3335   0.7837   6.5261   0.8055 -0.1926732 1.123857 
1 1 1   39    5   40 o   7.4980   0.4454   0.5822   0.0663   0.5193   0.0880   0.6654   0.1011   7.0366   0.6250   7.9594   0.6349 -0.9228091 0.8908887 
1 1 1   39    5   41 o   2.8717   0.7911   0.0739   0.0659   0.0518   0.0909   0.0984   0.0957   2.6651   1.0840   3.0783   1.1525 -0.4132235 1.582225 
1 1 1   39    5   42 o   3.7547   0.7744   0.1676   0.0617   0.1738   0.0843   0.1603   0.0907   3.8375   1.0624   3.6718   1.1269 0.1656883 1.548756 
1 1 1   39    5   43 o   2.5440   0.7257   0.0420   0.0589   0.0792   0.0812   0.0008   0.0854   2.8297   1.0616   2.2583   0.9899 0.5714107 1.451462 
1 1 1   39    5   44 o   2.3899   0.6817   0.0179   0.0544  -0.0426   0.0738   0.0895   0.0803   1.8556   0.8551   2.9242   1.0618 -1.068537 1.363308 
1 1 1   39    5   45 o   2.3700   0.6804   0.0270   0.0530  -0.0188   0.0747   0.0735   0.0752   2.0021   0.8980   2.7380   1.0225 -0.7359395 1.360878 
1 1 1   39    5   46 f   1.9785   0.6114  -0.0124   0.0479   0.0287   0.0666  -0.0567   0.0691   2.2453   0.9230   1.7117   0.8021 0.5335970 1.222809 
1 1 1   39    5   47 o   1.8895   0.5973  -0.0161   0.0462  -0.0250   0.0657  -0.0074   0.0650   1.8355   0.8318   1.9434   0.8574 -0.1079304 1.194526 
1 1 1   39    5   48 o   1.8807   0.5743  -0.0122   0.0416  -0.0528   0.0571   0.0338   0.0607   1.5363   0.7217   2.2250   0.8936 -0.6887126 1.148632 
1 1 1   39    5   49 o   2.8689   0.5967   0.0922   0.0367   0.1022   0.0503   0.0808   0.0537   3.0202   0.8136   2.7176   0.8731 0.3026183 1.193419 
1 1 1   39    6    0 o   9.8709   1.8355   1.1935   0.4418   1.1935   0.4418   1.1935   0.4418   9.8709   2.5958   9.8709   2.5958 0.000000 0.000000 
1 1 1   39    6    1 o   7.4827   1.7078   0.6098   0.2909   0.5759   0.4090   0.6446   0.4139   7.3139   2.4110   7.6516   2.4194 -0.3376470 3.415589 
1 1 1   39    6    2 o   19.351   0.8047   3.8212   0.3113   3.6686   0.4361   3.9798   0.4446   18.952   1.1504   19.749   1.1255 -0.7963181 1.609435 
1 1 1   39    6    3 o   9.2757   1.6058   0.9530   0.3011   0.6736   0.4104   1.2790   0.4433   7.7885   2.3991   10.763   2.1351 -2.974501 3.211574 
1 1 1   39    6    4 o   17.225   0.8482   3.0497   0.2901   2.6389   0.4099   3.4623   0.4108   16.030   1.2785   18.420   1.1150 -2.389412 1.696375 
1 1 1   39    6    5 o   4.9311   1.4874  -0.0573   0.2757  -0.3518   0.3835   0.2575   0.3965   3.9999   1.8772   5.8622   2.3078 -1.862292 2.974824 
1 1 1   39    6    6 o   13.305   1.0678   1.8430   0.2834   1.9693   0.3980   1.7132   0.4036   13.790   1.4433   12.821   1.5740 0.9692545 2.135541 
1 1 1   39    6    7 o   19.568   0.8210   3.8993   0.3204   3.6495   0.4340   4.1986   0.4750   18.887   1.1490   20.248   1.1730 -1.361454 1.641982 
1 1 1   39    6    8 o   12.411   1.2187   1.6411   0.2984   1.8295   0.4085   1.4256   0.4370   13.247   1.5420   11.576   1.8877 1.670745 2.437486 
1 1 1   39    6    9 o   8.0288   1.5837   0.7269   0.2636   0.7258   0.3620   0.7281   0.3847   8.0303   2.1927   8.0274   2.2856 0.2958298E-02 3.167350 
1 1 1   39    6   10 o   10.237   1.3327   1.1330   0.2638   0.8345   0.3609   1.4757   0.3867   8.6196   2.1080   11.854   1.6311 -3.234247 2.665373 
1 1 1   39    6   11 o   10.635   1.2969   1.2376   0.2629   1.3158   0.3450   1.1293   0.4060   11.216   1.5381   10.055   2.0884 1.161400 2.593703 
1 1 1   39    6   12 o   11.952   1.0300   1.4943   0.2452   1.5953   0.3411   1.3864   0.3528   12.397   1.3758   11.506   1.5332 0.8909187 2.060009 
1 1 1   39    6   13 o   7.0852   1.5379   0.5573   0.2388   0.4975   0.3282   0.6245   0.3481   6.7305   2.1571   7.4399   2.1926 -0.7093887 3.075841 
1 1 1   39    6   14 f   14.944   0.7734   2.2895   0.2310   2.2261   0.3201   2.3585   0.3337   14.730   1.0866   15.157   1.1009 -0.4269438 1.546803 
1 1 1   39    6   15 f   6.5822   1.4563   0.4769   0.2174   0.5983   0.3078   0.3560   0.3071   7.2673   2.0365   5.8972   2.0824 1.370138 2.912681 
1 1 1   39    6   16 o   11.593   0.9301   1.4048   0.2153   1.4662   0.3018   1.3411   0.3074   11.868   1.2716   11.319   1.3578 0.5491247 1.860216 
1 1 1   39    6   17 o   14.882   0.7242   2.2806   0.2154   2.3608   0.3027   2.1982   0.3065   15.158   0.9984   14.607   1.0493 0.5516539 1.448415 
1 1 1   39    6   18 o   17.398   0.6083   3.0927   0.2116   3.0143   0.2971   3.1737   0.3016   17.172   0.8649   17.625   0.8557 -0.4522743 1.216679 
1 1 1   39    6   19 o   11.806   0.8310   1.4542   0.1961   1.5084   0.2790   1.4012   0.2757   12.030   1.1598   11.582   1.1904 0.4479456 1.662006 
1 1 1   39    6   20 o   15.577   0.6264   2.4838   0.1949   2.3568   0.2678   2.6268   0.2842   15.156   0.8837   15.998   0.8882 -0.8427086 1.252868 
1 1 1   39    6   21 o   11.234   0.8089   1.3263   0.1804   1.5063   0.2552   1.1466   0.2550   12.034   1.0605   10.434   1.2218 1.600085 1.617824 
1 1 1   39    6   22 o   4.0961   1.1883   0.0338   0.1702   0.2438   0.2406  -0.1764   0.2407   4.9492   1.8326   3.2429   1.5132 1.706338 2.376622 
1 1 1   39    6   23 o   11.076   0.7548   1.2849   0.1672   1.3231   0.2384   1.2480   0.2345   11.241   1.0604   10.911   1.0745 0.3299313 1.509647 
1 1 1   39    6   24 o   17.169   0.4931   3.0176   0.1690   2.8243   0.2401   3.2072   0.2379   16.610   0.7228   17.728   0.6708 -1.118570 0.9861745 
1 1 1   39    6   25 o   8.8415   0.9480   0.8685   0.1603   0.6976   0.2288   1.0332   0.2246   7.8270   1.5156   9.8560   1.1393 -2.028965 1.896064 
1 1 1   39    6   26 o   7.8716   0.9924   0.6964   0.1516   0.6331   0.2205   0.7531   0.2088   7.4035   1.5403   8.3398   1.2517 -0.9362264 1.984791 
1 1 1   39    6   27 o   3.1537   1.0157  -0.0899   0.1428  -0.0073   0.2079  -0.1638   0.1966   3.4631   1.5297   2.8443   1.3368 0.6188393 2.031461 
1 1 1   39    6   28 o   5.6643   1.1791   0.3925   0.1460   0.3017   0.2180   0.4664   0.1967   5.0681   1.7581   6.2605   1.5717 -1.192415 2.358203 
1 1 1   39    6   29 o   4.0159   1.1242   0.1387   0.1349   0.1893   0.1953   0.0925   0.1867   4.3028   1.6373   3.7289   1.5409 0.5738521 2.248334 
1 1 1   39    6   30 o   3.6182   1.0650   0.0829   0.1276   0.0710   0.1792   0.0952   0.1816   3.5488   1.4906   3.6876   1.5216 -0.1387932 2.129997 
1 1 1   39    6   31 o   3.7518   1.0531   0.1214   0.1201   0.1805   0.1693   0.0614   0.1705   4.0927   1.5331   3.4110   1.4442 0.6817253 2.106212 
1 1 1   39    6   32 o   7.5836   0.6854   0.6241   0.1039   0.6327   0.1490   0.6159   0.1451   7.6305   0.9761   7.5366   0.9626 0.9385777E-01 1.370865 
1 1 1   39    6   33 o   2.8719   0.8914   0.0079   0.0992   0.0478   0.1416  -0.0305   0.1390   3.0704   1.3086   2.6734   1.2108 0.3969972 1.782814 
1 1 1   39    6   34 o   3.0176   0.9036   0.0544   0.0946   0.0338   0.1358   0.0737   0.1319   2.9187   1.2636   3.1166   1.2920 -0.1979504 1.807139 
1 1 1   39    6   35 f   8.0396   0.5501   0.6935   0.0877   0.8147   0.1274   0.5841   0.1210   8.7413   0.7285   7.3380   0.8244 1.403301 1.100189 
1 1 1   39    6   36 o   4.2043   0.9022   0.2193   0.0830   0.2506   0.1184   0.1890   0.1165   4.4894   1.2648   3.9193   1.2868 0.5700393 1.804312 
1 1 1   39    6   37 o   3.5095   0.8793   0.1431   0.0775   0.1506   0.1090   0.1353   0.1102   3.5743   1.2425   3.4447   1.2446 0.1295407 1.758644 
1 1 1   39    6   38 o   3.1933   0.8416   0.1082   0.0723   0.0949   0.1008   0.1222   0.1037   3.0714   1.1742   3.3152   1.2061 -0.2438135 1.683294 
1 1 1   39    6   39 o   2.8328   0.8021   0.0670   0.0689   0.0627   0.0961   0.0716   0.0989   2.7890   1.1224   2.8765   1.1461 -0.8743119E-01 1.604192 
1 1 1   39    6   40 o   4.5659   0.7176   0.2416   0.0638   0.2264   0.0878   0.2587   0.0930   4.4104   1.0156   4.7213   1.0140 -0.3109899 1.435169 
1 1 1   39    6   41 o   2.7106   0.7605   0.0616   0.0613   0.0644   0.0844   0.0585   0.0893   2.7156   1.0660   2.7056   1.0849 0.1003814E-01 1.520934 
1 1 1   39    6   42 o   2.1672   0.6727  -0.0076   0.0575   0.0255   0.0782  -0.0466   0.0849   2.3473   0.9854   1.9870   0.9161 0.3603120 1.345423 
1 1 1   39    6   43 o   2.6972   0.6876   0.0638   0.0530   0.1224   0.0718  -0.0060   0.0784   3.2631   1.0032   2.1313   0.9406 1.131834 1.375215 
1 1 1   39    6   44 o   3.6564   0.6689   0.1539   0.0493   0.1574   0.0702   0.1505   0.0693   3.6979   0.9452   3.6149   0.9468 0.8292794E-01 1.337823 
1 1 1   39    6   45 o   1.9660   0.6041  -0.0119   0.0469   0.0322   0.0648  -0.0603   0.0680   2.2551   0.9161   1.6769   0.7876 0.5781726 1.208103 
1 1 1   39    6   46 o   3.4949   0.5523   0.1301   0.0402   0.0656   0.0539   0.2113   0.0604   2.5185   0.8738   4.4713   0.6758 -1.952743 1.104615 
1 1 1   39    6   47 o   2.1466   0.6126   0.0207   0.0437   0.0597   0.0585  -0.0287   0.0657   2.4788   0.9055   1.8144   0.8252 0.6644471 1.225162 
1 1 1   39    6   48 o   2.2440   0.6078   0.0395   0.0394   0.0631   0.0548   0.0142   0.0568   2.4917   0.8796   1.9963   0.8390 0.4953910 1.215614 
1 1 1   39    7    0 o   5.5988   1.9462   0.4962   0.3640   0.4962   0.3640   0.4962   0.3640   5.5988   2.7524   5.5988   2.7524 0.000000 0.000000 
1 1 1   39    7    1 o   11.658   1.0946   1.4244   0.2551   1.4471   0.3566   1.4006   0.3650   11.764   1.5158   11.552   1.5796 0.2120705 2.189270 
1 1 1   39    7    2 o   21.538   0.6478   4.7123   0.2787   5.0338   0.4001   4.4090   0.3885   22.258   0.8987   20.818   0.9332 1.440039 1.295575 
1 1 1   39    7    3 o   15.116   0.8452   2.3506   0.2555   2.3546   0.3576   2.3466   0.3651   15.134   1.1816   15.099   1.2089 0.3542519E-01 1.690483 
1 1 1   39    7    4 o   19.558   0.6727   3.8947   0.2631   3.8542   0.3694   3.9364   0.3748   19.455   0.9494   19.660   0.9533 -0.2049923 1.345368 
1 1 1   39    7    5 o   8.6613   1.5107   0.8478   0.2610   0.7318   0.3629   0.9721   0.3757   8.0232   2.1975   9.2995   2.0736 -1.276293 3.021403 
1 1 1   39    7    6 o   8.2112   1.4776   0.7719   0.2580   1.0946   0.3595   0.4290   0.3706   9.9707   1.8718   6.4518   2.2867 3.518923 2.955131 
1 1 1   39    7    7 o   5.9678   1.6035   0.3177   0.2660   0.3907   0.3720   0.2413   0.3805   6.2713   2.2843   5.6642   2.2509 0.6070995 3.206985 
1 1 1   39    7    8 o   11.738   1.0653   1.4412   0.2489   1.3903   0.3338   1.5048   0.3735   11.527   1.4481   11.948   1.5628 -0.4215431 2.130575 
1 1 1   39    7    9 o   20.770   0.6123   4.3783   0.2541   4.1631   0.3495   4.6195   0.3700   20.231   0.8638   21.309   0.8681 -1.078331 1.224614 
1 1 1   39    7   10 o   23.057   0.5641   5.4172   0.2587   5.6164   0.3519   5.1829   0.3816   23.541   0.7474   22.573   0.8452 0.9685783 1.128222 
1 1 1   39    7   11 o   16.751   0.6718   2.8749   0.2245   3.0889   0.3170   2.6596   0.3181   17.393   0.9114   16.110   0.9872 1.282412 1.343584 
1 1 1   39    7   12 o   6.4278   1.4428   0.4655   0.2186   0.6100   0.2901   0.2757   0.3325   7.3115   1.9482   5.5441   2.1286 1.767412 2.885581 
1 1 1   39    7   13 o   8.6614   1.1966   0.8255   0.2028   0.9885   0.2912   0.6721   0.2825   9.6333   1.5114   7.6894   1.8555 1.943959 2.393118 
1 1 1   39    7   14 f   10.894   0.9153   1.2468   0.1993   1.1870   0.2809   1.3073   0.2827   10.620   1.3223   11.168   1.2658 -0.5484543 1.830514 
1 1 1   39    7   15 o   10.918   0.9322   1.2621   0.2023   1.4066   0.2851   1.1155   0.2872   11.587   1.2303   10.250   1.4008 1.337426 1.864384 
1 1 1   39    7   16 o   12.043   0.8138   1.5103   0.1956   1.3843   0.2704   1.6488   0.2834   11.507   1.1750   12.580   1.1262 -1.073587 1.627539 
1 1 1   39    7   17 o   19.046   0.5265   3.6971   0.2005   3.6938   0.2854   3.7002   0.2818   19.035   0.7497   19.056   0.7393 -0.2158165E-01 1.052953 
1 1 1   39    7   18 o   4.6975   1.3043   0.1752   0.1818   0.2567   0.2572   0.0940   0.2569   5.0896   1.8928   4.3055   1.7951 0.7840943 2.608673 
1 1 1   39    7   19 o   13.991   0.6410   2.0227   0.1792   2.0896   0.2513   1.9535   0.2556   14.238   0.8826   13.745   0.9298 0.4938688 1.281960 
1 1 1   39    7   20 o   12.290   0.6983   1.5734   0.1712   1.5813   0.2348   1.5645   0.2504   12.340   0.9512   12.240   1.0227 0.1007071 1.396660 
1 1 1   39    7   21 o   12.734   0.6439   1.6853   0.1637   1.7811   0.2297   1.5866   0.2332   13.119   0.8756   12.348   0.9444 0.7709208 1.287825 
1 1 1   39    7   22 o   7.9421   0.9990   0.6995   0.1554   0.7340   0.2216   0.6662   0.2180   8.2120   1.3495   7.6722   1.4733 0.5398159 1.997930 
1 1 1   39    7   23 o   4.7699   1.1908   0.2294   0.1499   0.0935   0.2093   0.3727   0.2148   3.9322   1.6287   5.6077   1.7375 -1.675480 2.381520 
1 1 1   39    7   24 o   9.1919   0.7717   0.9020   0.1412   0.8038   0.1985   1.0026   0.2010   8.6551   1.1467   9.7288   1.0328 -1.073675 1.543301 
1 1 1   39    7   25 f   8.5672   0.8145   0.7918   0.1395   0.8007   0.1960   0.7827   0.1987   8.6243   1.1363   8.5101   1.1674 0.1142063 1.629086 
1 1 1   39    7   26 o   3.1456   1.0011  -0.0473   0.1331  -0.0056   0.1906  -0.0870   0.1859   3.3165   1.4648   2.9746   1.3649 0.3418472 2.002151 
1 1 1   39    7   27 o   3.5336   1.0873   0.0243   0.1418   0.0732   0.2215  -0.0096   0.1845   3.8292   1.6347   3.2379   1.4342 0.5912638 2.174671 
1 1 1   39    7   28 f   8.3772   0.7581   0.7599   0.1267   0.7790   0.1863   0.7435   0.1729   8.4569   1.1014   8.2975   1.0422 0.1593313 1.516287 
1 1 1   39    7   29 o   4.9880   1.0888   0.3065   0.1191   0.3039   0.1773   0.3086   0.1608   4.9517   1.5856   5.0244   1.4925 -0.7271624E-01 2.177511 
1 1 1   39    7   30 o   7.7354   0.7681   0.6628   0.1184   0.7410   0.1711   0.5909   0.1640   8.2024   1.0429   7.2684   1.1280 0.9339752 1.536193 
1 1 1   39    7   31 o   3.7090   1.0172   0.1444   0.1091   0.1045   0.1582   0.1807   0.1507   3.4790   1.4251   3.9390   1.4520 -0.4599321 2.034478 
1 1 1   39    7   32 o   4.2103   1.0228   0.2256   0.1046   0.2007   0.1546   0.2466   0.1420   4.0291   1.4720   4.3916   1.4203 -0.3624334 2.045533 
1 1 1   39    7   33 o   5.8054   0.8846   0.4148   0.0998   0.3653   0.1436   0.4610   0.1388   5.3795   1.3384   6.2313   1.1571 -0.8518434 1.769278 
1 1 1   39    7   34 o   5.2665   0.8091   0.3330   0.0851   0.2388   0.1212   0.4247   0.1196   4.3675   1.2954   6.1655   0.9698 -1.797978 1.618207 
1 1 1   39    7   35 o   6.5366   0.6054   0.4671   0.0790   0.4918   0.1105   0.4414   0.1129   6.7357   0.8205   6.3375   0.8905 0.3982244 1.210883 
1 1 1   39    7   36 o   2.5071   0.7843  -0.0006   0.0777   0.0008   0.1095  -0.0021   0.1103   2.5110   1.1095   2.5033   1.1089 0.7659912E-02 1.568616 
1 1 1   39    7   37 o   2.5815   0.7871   0.0145   0.0756   0.0585   0.1056  -0.0320   0.1084   2.8281   1.1624   2.3349   1.0615 0.4932446 1.574106 
1 1 1   39    7   38 o   2.7844   0.7875   0.0441   0.0722  -0.0363   0.1024   0.1233   0.1017   2.2498   1.0252   3.3189   1.1958 -1.069076 1.575085 
1 1 1   39    7   39 o   2.8653   0.7947   0.0715   0.0668   0.0470   0.0917   0.0992   0.0976   2.6372   1.0835   3.0934   1.1628 -0.4561644 1.589348 
1 1 1   39    7   40 o   2.3534   0.7191   0.0120   0.0618   0.0109   0.0844   0.0133   0.0908   2.3114   0.9984   2.3955   1.0350 -0.8413363E-01 1.438110 
1 1 1   39    7   41 o   3.8024   0.7139   0.1697   0.0558   0.1949   0.0772   0.1423   0.0807   4.1166   0.9551   3.4882   1.0614 0.6284828 1.427890 
1 1 1   39    7   42 o   3.5183   0.6937   0.1420   0.0512   0.1136   0.0704   0.1738   0.0745   3.1575   0.9979   3.8791   0.9638 -0.7216349 1.387364 
1 1 1   39    7   43 o   3.1452   0.6986   0.1126   0.0489   0.1097   0.0687   0.1155   0.0697   3.1103   0.9856   3.1802   0.9904 -0.6988049E-01 1.397249 
1 1 1   39    7   44 o   2.1673   0.6429   0.0195   0.0469   0.0175   0.0640   0.0219   0.0691   2.1186   0.8904   2.2160   0.9278 -0.9741163E-01 1.285890 
1 1 1   39    7   45 o   2.0421   0.6096   0.0090   0.0441   0.0376   0.0603  -0.0237   0.0645   2.2581   0.8967   1.8261   0.8260 0.4320309 1.219185 
1 1 1   39    7   46 o   2.3626   0.6355   0.0492   0.0412   0.0494   0.0543   0.0489   0.0634   2.3253   0.8690   2.3999   0.9275 -0.7459903E-01 1.270990 
1 1 1   39    8    0 f   21.297   0.5826   4.5969   0.3498   4.5969   0.3498   4.5969   0.3498   21.297   0.8239   21.297   0.8239 0.000000 0.000000 
1 1 1   39    8    1 o   21.297   0.5324   4.6017   0.2267   4.7638   0.3247   4.4475   0.3166   21.664   0.7495   20.930   0.7563 0.7343979 1.064716 
1 1 1   39    8    2 o   11.963   0.9967   1.5072   0.2382   1.6117   0.3407   1.4073   0.3331   12.383   1.3755   11.543   1.4427 0.8397923 1.993366 
1 1 1   39    8    3 o   10.457   1.1739   1.1943   0.2361   0.9688   0.3311   1.4277   0.3368   9.2931   1.8470   11.620   1.4494 -2.327132 2.347773 
1 1 1   39    8    4 o   11.229   1.0656   1.3395   0.2392   1.3903   0.3425   1.2912   0.3342   11.441   1.4969   11.017   1.5169 0.4241371 2.131151 
1 1 1   39    8    5 o   5.5632   1.5077   0.2832   0.2355   0.2837   0.3361   0.2827   0.3301   5.5753   2.1404   5.5511   2.1239 0.2426195E-01 3.015339 
1 1 1   39    8    6 o   6.9258   1.4016   0.5344   0.2283   0.1946   0.3260   0.8618   0.3200   5.1478   2.0693   8.7039   1.8910 -3.556196 2.803202 
1 1 1   39    8    7 o   5.4822   1.4536   0.2822   0.2167   0.2116   0.2971   0.3625   0.3167   5.0854   1.9990   5.8791   2.1109 -0.7936792 2.907225 
1 1 1   39    8    8 o   4.8870   1.4117   0.1512   0.2183   0.1137   0.2981   0.1944   0.3204   4.6679   1.9392   5.1061   2.0520 -0.4381552 2.823338 
1 1 1   39    8    9 o   8.7486   1.2926   0.8679   0.2184   0.8470   0.2972   0.8925   0.3219   8.6599   1.7772   8.8372   1.8776 -0.1772623 2.585265 
1 1 1   39    8   10 o   7.2340   1.3595   0.5987   0.2013   0.4911   0.2730   0.7270   0.2979   6.5315   1.9457   7.9366   1.8994 -1.405107 2.719091 
1 1 1   39    8   11 o   5.7060   1.3996   0.3520   0.1955   0.3164   0.2700   0.3913   0.2835   5.4837   1.9509   5.9283   2.0074 -0.4446063 2.799266 
1 1 1   39    8   12 o   21.182   0.4955   4.5357   0.2090   4.2924   0.2801   4.8411   0.3138   20.554   0.6815   21.809   0.7195 -1.254770 0.9909818 
1 1 1   39    8   13 o   7.0512   1.3405   0.5767   0.1920   0.5416   0.2555   0.6223   0.2910   6.8332   1.8318   7.2692   1.9575 -0.4359555 2.680917 
1 1 1   39    8   14 o   12.717   0.7389   1.6732   0.1867   1.4297   0.2544   1.9578   0.2750   11.699   1.0872   13.735   1.0011 -2.036057 1.477898 
1 1 1   39    8   15 o   7.5355   1.2225   0.6545   0.1804   0.6201   0.2496   0.6920   0.2609   7.3235   1.7298   7.7476   1.7280 -0.4241180 2.445042 
1 1 1   39    8   16 o   3.0347   1.0213  -0.2544   0.1704  -0.2754   0.2426  -0.2340   0.2394   2.9996   1.4351   3.0698   1.4536 -0.7012653E-01 2.042656 
1 1 1   39    8   17 o   12.266   0.6773   1.5659   0.1661   1.5396   0.2334   1.5929   0.2366   12.161   0.9595   12.371   0.9561 -0.2103825 1.354546 
1 1 1   39    8   18 o   7.0489   1.1522   0.5778   0.1594   0.5485   0.2279   0.6059   0.2231   6.8436   1.6759   7.2542   1.5816 -0.4106026 2.304334 
1 1 1   39    8   19 o   13.365   0.5940   1.8511   0.1586   1.9388   0.2230   1.7614   0.2255   13.700   0.8137   13.031   0.8654 0.6691246 1.187909 
1 1 1   39    8   20 o   13.281   0.5775   1.8261   0.1534   1.8419   0.2161   1.8100   0.2177   13.343   0.8099   13.219   0.8236 0.1236687 1.155058 
1 1 1   39    8   21 o   12.187   0.6063   1.5457   0.1477   1.5117   0.2065   1.5814   0.2115   12.050   0.8568   12.324   0.8580 -0.2739582 1.212568 
1 1 1   39    8   22 o   10.316   0.6875   1.1259   0.1414   1.2189   0.1994   1.0319   0.2005   10.770   0.9258   9.8611   1.0167 0.9091558 1.375087 
1 1 1   39    8   23 o   11.588   0.5851   1.3999   0.1356   1.3750   0.1902   1.4256   0.1933   11.482   0.8283   11.693   0.8266 -0.2105522 1.170172 
1 1 1   39    8   24 o   4.3197   1.1028   0.1859   0.1299   0.3086   0.1842   0.0646   0.1831   5.0771   1.6151   3.5622   1.5019 1.514836 2.205502 
1 1 1   39    8   25 o   14.166   0.4509   2.0639   0.1276   1.9386   0.1785   2.1948   0.1825   13.718   0.6507   14.613   0.6244 -0.8951340 0.9018703 
1 1 1   39    8   26 o   7.4728   0.8339   0.6259   0.1206   0.7230   0.1724   0.5327   0.1689   8.1532   1.0570   6.7925   1.2900 1.360690 1.667738 
1 1 1   39    8   27 o   3.7727   1.0352   0.1329   0.1154   0.0593   0.1630   0.2068   0.1633   3.3246   1.4101   4.2209   1.5159 -0.8963420 2.070303 
1 1 1   39    8   28 o   3.6844   1.0231   0.1363   0.1101   0.1417   0.1550   0.1308   0.1564   3.7154   1.4478   3.6535   1.4460 0.6185174E-01 2.046207 
1 1 1   39    8   29 o   3.2670   0.9804   0.0686   0.1115   0.0608   0.1615   0.0758   0.1541   3.2499   1.3918   3.2841   1.3811 -0.3422213E-01 1.960714 
1 1 1   39    8   30 o   4.7050   1.0205   0.2899   0.1058   0.2618   0.1529   0.3156   0.1464   4.4705   1.4743   4.9394   1.4114 -0.4688540 2.041010 
1 1 1   39    8   31 o   3.3587   0.9652   0.0999   0.1047   0.0321   0.1532   0.1593   0.1434   3.0170   1.3242   3.7005   1.4046 -0.6834991 1.930374 
1 1 1   39    8   32 o   3.6215   0.9617   0.1424   0.0954   0.0915   0.1267   0.2089   0.1449   3.1805   1.2853   4.0625   1.4307 -0.8820310 1.923319 
1 1 1   39    8   33 o   6.3852   0.7872   0.4872   0.0951   0.6139   0.1319   0.3498   0.1373   7.4813   0.8813   5.2892   1.3046 2.192101 1.574412 
1 1 1   39    8   34 o   3.8444   0.8659   0.1664   0.0895   0.2996   0.1215   0.0085   0.1322   4.9383   1.2324   2.7506   1.2168 2.187693 1.731892 
1 1 1   39    8   35 o   2.5718   0.7775  -0.0230   0.0797  -0.1481   0.1123   0.1043   0.1133   1.9402   0.9389   3.2035   1.2396 -1.263332 1.555069 
1 1 1   39    8   36 o   4.0706   0.8547   0.2006   0.0753   0.2409   0.1096   0.1647   0.1036   4.4377   1.2041   3.7035   1.2134 0.7342668 1.709457 
1 1 1   39    8   37 o   4.7170   0.7419   0.2617   0.0683   0.2911   0.0953   0.2305   0.0981   5.0410   0.9798   4.3931   1.1143 0.6479597 1.483809 
1 1 1   39    8   38 o   5.3468   0.5941   0.3143   0.0614   0.2630   0.0855   0.3692   0.0884   4.8213   0.9196   5.8723   0.7523 -1.050940 1.188104 
1 1 1   39    8   39 o   2.4034   0.7292   0.0164   0.0629   0.0038   0.0865   0.0306   0.0915   2.2890   0.9997   2.5178   1.0617 -0.2287772 1.458348 
1 1 1   39    8   40 o   2.1000   0.6712  -0.0366   0.0605  -0.0727   0.0801   0.0115   0.0923   1.7998   0.8480   2.4002   1.0406 -0.6004143 1.342340 
1 1 1   39    8   41 o   3.0922   0.7184   0.1073   0.0513   0.1001   0.0705   0.1155   0.0748   3.0001   1.0007   3.1844   1.0311 -0.1842380 1.436867 
1 1 1   39    8   42 o   1.8173   0.5931  -0.0433   0.0504  -0.0454   0.0696  -0.0409   0.0732   1.7784   0.8235   1.8561   0.8538 -0.7775199E-01 1.186208 
1 1 1   39    8   43 o   2.5001   0.6496   0.0516   0.0467   0.0998   0.0638  -0.0041   0.0686   2.9837   0.9507   2.0165   0.8856 0.9671426 1.299243 
1 1 1   39    8   44 o   2.7197   0.6568   0.0791   0.0429   0.0806   0.0586   0.0773   0.0630   2.7306   0.9129   2.7088   0.9446 0.2176118E-01 1.313671 
1 1 1   39    8   45 o   2.3222   0.6400   0.0436   0.0429   0.0509   0.0583   0.0350   0.0635   2.3776   0.8978   2.2667   0.9122 0.1109657 1.279901 
1 1 1   39    9    0 o   6.8431   1.8577   0.6871   0.3384   0.6871   0.3384   0.6871   0.3384   6.8431   2.6272   6.8431   2.6272 0.000000 0.000000 
1 1 1   39    9    1 o   12.303   0.8355   1.5864   0.2056   1.5562   0.2894   1.6172   0.2920   12.181   1.1880   12.424   1.1750 -0.2425251 1.670944 
1 1 1   39    9    2 o   9.8863   1.0118   1.0458   0.1997   0.9657   0.2781   1.1310   0.2870   9.4793   1.4669   10.293   1.3941 -0.8139105 2.023662 
1 1 1   39    9    3 o   12.065   0.8152   1.5336   0.1952   1.6654   0.2690   1.3868   0.2838   12.657   1.0625   11.473   1.2368 1.184505 1.630481 
1 1 1   39    9    4 o   9.0466   1.0987   0.9017   0.1935   0.9704   0.2700   0.8291   0.2776   9.5175   1.4183   8.5756   1.6784 0.9418325 2.197449 
1 1 1   39    9    5 o   8.2994   1.2415   0.7873   0.1997   0.7881   0.2853   0.7865   0.2796   8.2937   1.7720   8.3051   1.7394 -0.1135349E-01 2.483032 
1 1 1   39    9    6 o   16.872   0.5728   2.9153   0.1932   2.9226   0.2709   2.9078   0.2757   16.897   0.8015   16.847   0.8184 0.5092239E-01 1.145530 
1 1 1   39    9    7 o   12.384   0.7361   1.5945   0.1822   1.5062   0.2538   1.6883   0.2615   12.023   1.0556   12.744   1.0261 -0.7203560 1.472149 
1 1 1   39    9    8 o   4.4342   1.2619   0.1275   0.1771   0.2347   0.2444   0.0089   0.2570   4.9113   1.8414   3.9572   1.7260 0.9541144 2.523837 
1 1 1   39    9    9 o   9.9574   0.9067   1.0573   0.1804   1.0991   0.2539   1.0148   0.2564   10.172   1.2481   9.7426   1.3157 0.4296331 1.813467 
1 1 1   39    9   10 o   15.063   0.6346   2.3405   0.1906   2.3961   0.2815   2.2934   0.2591   15.212   0.9252   14.913   0.8688 0.2994318 1.269179 
1 1 1   39    9   11 o   5.5376   1.3070   0.3491   0.1705   0.3891   0.2421   0.3097   0.2401   5.7848   1.8527   5.2905   1.8441 0.4942722 2.614087 
1 1 1   39    9   12 o   12.697   0.6686   1.6763   0.1696   1.7628   0.2416   1.5921   0.2383   13.029   0.9271   12.364   0.9636 0.6652651 1.337165 
1 1 1   39    9   13 o   10.727   0.8434   1.2383   0.1774   1.2984   0.2332   1.1558   0.2731   11.114   1.0492   10.340   1.3207 0.7743654 1.686706 
1 1 1   39    9   14 o   7.8247   1.0361   0.6887   0.1578   0.7782   0.2214   0.5963   0.2251   8.4781   1.3059   7.1713   1.6089 1.306763 2.072226 
1 1 1   39    9   15 o   16.855   0.4886   2.9121   0.1645   3.0317   0.2313   2.7896   0.2341   17.216   0.6718   16.493   0.7097 0.7232800 0.9772397 
1 1 1   39    9   16 o   4.3833   1.2084   0.1759   0.1529   0.1585   0.2124   0.1946   0.2202   4.2709   1.6867   4.4957   1.7309 -0.2247787 2.416776 
1 1 1   39    9   17 o   4.1092   1.1130   0.1067   0.1458   0.2973   0.2004  -0.1077   0.2125   5.0666   1.6875   3.1518   1.4517 1.914762 2.225963 
1 1 1   39    9   18 o   4.2118   1.1689   0.1560   0.1446   0.1085   0.1996   0.2084   0.2098   3.9171   1.6022   4.5065   1.7023 -0.5894368 2.337735 
1 1 1   39    9   19 o   3.4162   1.0643  -0.0002   0.1414   0.0064   0.1947  -0.0077   0.2055   3.4050   1.4936   3.4273   1.5165 -0.2238250E-01 2.128507 
1 1 1   39    9   20 o   7.8881   0.8881   0.6945   0.1360   0.7498   0.1884   0.6343   0.1964   8.3263   1.1315   7.4499   1.3692 0.8763614 1.776238 
1 1 1   39    9   21 o   3.8900   1.0913   0.1165   0.1319   0.2117   0.1842   0.0161   0.1891   4.4003   1.6067   3.3798   1.4773 1.020550 2.182628 
1 1 1   39    9   22 o   7.9445   0.7979   0.6940   0.1254   0.7789   0.1744   0.6029   0.1806   8.5107   1.0245   7.3783   1.2235 1.132457 1.595818 
1 1 1   39    9   23 o   14.092   0.4765   2.0563   0.1343   2.0507   0.1908   2.0618   0.1890   14.069   0.6781   14.114   0.6695 -0.4431915E-01 0.9529200 
1 1 1   39    9   24 o   2.9861   0.9428  -0.0176   0.1157   0.0168   0.1622  -0.0533   0.1650   3.1201   1.3659   2.8520   1.3000 0.2680809 1.885661 
1 1 1   39    9   25 o   8.1169   0.6805   0.7183   0.1102   0.6751   0.1573   0.7598   0.1544   7.8494   1.0021   8.3843   0.9210 -0.5348310 1.361072 
1 1 1   39    9   26 o   7.2211   0.7657   0.5879   0.1097   0.5644   0.1630   0.6074   0.1483   7.0302   1.1595   7.4120   1.0004 -0.3818364 1.531377 
1 1 1   39    9   27 o   6.0672   0.8565   0.4398   0.1017   0.3567   0.1440   0.5226   0.1437   5.3362   1.3482   6.7982   1.0568 -1.462029 1.713035 
1 1 1   39    9   28 o   6.8910   0.7135   0.5349   0.0980   0.5861   0.1403   0.4861   0.1371   7.2437   0.9683   6.5383   1.0482 0.7053699 1.427007 
1 1 1   39    9   29 o   2.5794   0.8299  -0.0352   0.0947  -0.0776   0.1343   0.0069   0.1336   2.4057   1.1255   2.7532   1.2198 -0.3474779 1.659764 
1 1 1   39    9   30 o   3.9991   0.9418   0.1991   0.0883   0.2100   0.1239   0.1878   0.1257   4.0957   1.3269   3.9024   1.3368 0.1933634 1.883522 
1 1 1   39    9   31 o   6.9067   0.6690   0.5275   0.0922   0.5807   0.1358   0.4821   0.1255   7.2335   0.9385   6.5798   0.9538 0.6537242 1.338053 
1 1 1   39    9   32 o   6.0986   0.6762   0.4148   0.0823   0.4257   0.1145   0.4030   0.1185   6.2035   0.9229   5.9937   0.9886 0.2098789 1.352393 
1 1 1   39    9   33 o   3.2076   0.8888   0.1009   0.0837   0.1247   0.1164   0.0754   0.1204   3.3747   1.2696   3.0404   1.2441 0.3342462 1.777558 
1 1 1   39    9   34 o   2.3166   0.7637  -0.0665   0.0853  -0.0303   0.1063  -0.1323   0.1433   2.3194   1.0535   2.3138   1.1060 0.5603313E-02 1.527439 
1 1 1   39    9   35 o   2.4772   0.7828  -0.0254   0.0806  -0.0790   0.1086   0.0402   0.1201   2.1332   1.0007   2.8211   1.2040 -0.6879518 1.565581 
1 1 1   39    9   36 o   5.6772   0.6730   0.3633   0.0742   0.4031   0.1048   0.3231   0.1052   6.0732   0.8625   5.2811   1.0332 0.7920685 1.345909 
1 1 1   39    9   37 f   7.3636   0.4208   0.5662   0.0620   0.5629   0.0879   0.5695   0.0874   7.3404   0.5988   7.3869   0.5914 -0.4648590E-01 0.8416119 
1 1 1   39    9   38 o   2.3059   0.7032   0.0048   0.0600  -0.0294   0.0829   0.0424   0.0870   2.0501   0.9310   2.5617   1.0543 -0.5115743 1.406498 
1 1 1   39    9   39 o   2.1842   0.6851  -0.0095   0.0597  -0.0098   0.0812  -0.0092   0.0879   2.1421   0.9498   2.2262   0.9876 -0.8415127E-01 1.370208 
1 1 1   39    9   40 o   2.5516   0.7346   0.0325   0.0589  -0.0032   0.0751   0.0894   0.0948   2.1077   0.9260   2.9954   1.1406 -0.8876915 1.469181 
1 1 1   39    9   41 o   2.4106   0.6808   0.0420   0.0503   0.0599   0.0679   0.0205   0.0747   2.5508   0.9671   2.2703   0.9584 0.2804611 1.361541 
1 1 1   39    9   42 o   2.8588   0.6750   0.0894   0.0474   0.1183   0.0623   0.0499   0.0729   3.2215   0.9208   2.4961   0.9872 0.7254748 1.349970 
1 1 1   39    9   43 o   1.9326   0.5991  -0.0059   0.0445  -0.0192   0.0609   0.0093   0.0651   1.7990   0.8087   2.0662   0.8842 -0.2671964 1.198253 
1 1 1   39   10    0 f   2.8195   1.3244  -0.0112   0.2685  -0.0112   0.2685  -0.0112   0.2685   2.8195   1.8730   2.8195   1.8730 0.000000 0.000000 
1 1 1   39   10    1 o   4.7866   1.3256   0.2060   0.1859   0.2576   0.2630   0.1546   0.2627   5.0368   1.9050   4.5363   1.8438 0.5005202 2.651213 
1 1 1   39   10    2 o   7.4776   1.2455   0.6587   0.1834   0.7015   0.2595   0.6161   0.2593   7.7513   1.7192   7.2040   1.8026 0.5473228 2.491036 
1 1 1   39   10    3 o   13.452   0.7010   1.8970   0.1879   2.0453   0.2630   1.7424   0.2685   14.021   0.9379   12.883   1.0420 1.138022 1.401927 
1 1 1   39   10    4 o   6.2988   1.2656   0.4710   0.1669   0.4867   0.2376   0.4556   0.2347   6.4009   1.7877   6.1968   1.7920 0.2040644 2.531267 
1 1 1   39   10    5 o   7.7779   1.0542   0.6837   0.1580   0.6638   0.2206   0.7047   0.2265   7.6578   1.4935   7.8979   1.4883 -0.2400084 2.108479 
1 1 1   39   10    6 o   10.015   0.8043   1.0637   0.1605   0.9496   0.2229   1.1867   0.2314   9.4350   1.1814   10.596   1.0918 -1.160544 1.608632 
1 1 1   39   10    7 o   7.5733   1.0658   0.6520   0.1557   0.5844   0.2156   0.7258   0.2251   7.1241   1.5561   8.0225   1.4568 -0.8984022 2.131558 
1 1 1   39   10    8 o   16.723   0.4849   2.8526   0.1618   2.7213   0.2203   3.0065   0.2385   16.312   0.6753   17.134   0.6961 -0.8214760 0.9698387 
1 1 1   39   10    9 o   4.7322   1.2214   0.2353   0.1507   0.2051   0.2074   0.2690   0.2192   4.5241   1.6964   4.9403   1.7578 -0.4162030 2.442860 
1 1 1   39   10   10 o   10.894   0.7018   1.2410   0.1514   1.0187   0.2064   1.4995   0.2226   9.8119   1.0520   11.976   0.9293 -2.164532 1.403682 
1 1 1   39   10   11 o   4.2060   1.1626   0.1470   0.1458   0.2323   0.2051   0.0600   0.2073   4.6614   1.6961   3.7506   1.5904 0.9107997 2.325176 
1 1 1   39   10   12 o   3.4320   1.0626  -0.0137   0.1414  -0.0940   0.1935   0.0784   0.2073   3.0371   1.3931   3.8269   1.6050 -0.7898676 2.125268 
1 1 1   39   10   13 o   11.266   0.6272   1.3235   0.1410   1.2029   0.1946   1.4569   0.2046   10.715   0.9079   11.817   0.8657 -1.101735 1.254480 
1 1 1   39   10   14 o   11.054   0.6421   1.2849   0.1411   1.3097   0.1908   1.2550   0.2097   11.204   0.8513   10.905   0.9615 0.2988129 1.284222 
1 1 1   39   10   15 o   8.0226   0.8304   0.7010   0.1325   0.7673   0.1859   0.6325   0.1890   8.4484   1.0999   7.5969   1.2442 0.8514891 1.660705 
1 1 1   39   10   16 o   5.1371   1.1273   0.3137   0.1279   0.2883   0.1777   0.3411   0.1843   4.9422   1.5877   5.3321   1.6008 -0.3899274 2.254614 
1 1 1   39   10   17 o   4.9153   1.0579   0.2615   0.1304   0.0591   0.1829   0.4711   0.1861   3.5301   1.4953   6.3004   1.4970 -2.770329 2.115822 
1 1 1   39   10   18 f   3.5500   1.0468   0.0636   0.1264   0.1424   0.1809  -0.0115   0.1766   3.9437   1.5569   3.1562   1.3999 0.7874916 2.093690 
1 1 1   39   10   19 o   6.2849   0.9994   0.4687   0.1234   0.5663   0.1765   0.3756   0.1725   7.0092   1.3077   5.5607   1.5117 1.448427 1.998873 
1 1 1   39   10   20 o   13.476   0.4657   1.8756   0.1253   1.7306   0.1727   2.0368   0.1821   12.921   0.6683   14.032   0.6488 -1.110708 0.9314286 
1 1 1   39   10   21 o   10.775   0.5358   1.2155   0.1151   1.3481   0.1684   1.0990   0.1578   11.335   0.7429   10.215   0.7723 1.119862 1.071584 
1 1 1   39   10   22 o   3.3779   0.9836   0.0778   0.1091   0.1461   0.1586   0.0165   0.1503   3.7588   1.4644   2.9970   1.3135 0.7617919 1.967181 
1 1 1   39   10   23 o   3.0775   0.9282   0.0162   0.1062   0.1375   0.1550  -0.0912   0.1458   3.6571   1.4418   2.4979   1.1695 1.159215 1.856474 
1 1 1   39   10   24 o   2.7578   0.8805  -0.0235   0.1039   0.0178   0.1485  -0.0630   0.1453   2.9391   1.2963   2.5764   1.1919 0.3627021 1.760924 
1 1 1   39   10   25 o   3.1387   0.9558   0.0579   0.1070   0.0510   0.1712   0.0623   0.1372   3.2126   1.4048   3.0648   1.2964 0.1478181 1.911604 
1 1 1   39   10   26 o   2.6617   0.8424  -0.0074   0.0925  -0.0059   0.1306  -0.0090   0.1310   2.6673   1.1922   2.6561   1.1904 0.1127362E-01 1.684721 
1 1 1   39   10   27 o   5.0718   0.8612   0.3165   0.0884   0.4152   0.1261   0.2211   0.1240   5.9505   1.1013   4.1931   1.3242 1.757380 1.722309 
1 1 1   39   10   28 o   3.3121   0.9218   0.1103   0.0889   0.1007   0.1187   0.1227   0.1341   3.2031   1.2623   3.4210   1.3436 -0.2178407 1.843563 
1 1 1   39   10   29 o   2.5361   0.7947  -0.0022   0.0803   0.0198   0.1122  -0.0254   0.1150   2.6393   1.1456   2.4328   1.1017 0.2064719 1.589407 
1 1 1   39   10   30 o   3.3485   0.8818   0.1232   0.0792   0.1311   0.1105   0.1148   0.1136   3.4097   1.2446   3.2872   1.2496 0.1224558 1.763637 
1 1 1   39   10   31 o   3.8065   0.8487   0.1709   0.0755   0.1064   0.1054   0.2389   0.1082   3.1878   1.2060   4.4251   1.1945 -1.237348 1.697374 
1 1 1   39   10   32 o   3.1092   0.8468   0.0960   0.0746   0.0780   0.1057   0.1140   0.1053   2.9678   1.1840   3.2507   1.2109 -0.2828267 1.693593 
1 1 1   39   10   33 o   5.6476   0.6332   0.3535   0.0696   0.3102   0.0964   0.4006   0.1005   5.2197   0.9592   6.0754   0.8268 -0.8556676 1.266403 
1 1 1   39   10   34 o   2.8126   0.7877   0.0513   0.0699  -0.0135   0.0958   0.1249   0.1021   2.2910   1.0226   3.3342   1.1985 -1.043205 1.575494 
1 1 1   39   10   35 o   2.8613   0.8016   0.0611   0.0696   0.0161   0.0929   0.1187   0.1050   2.4346   1.0494   3.2881   1.2119 -0.8534770 1.603113 
1 1 1   39   10   36 o   2.1008   0.6820  -0.0413   0.0649  -0.0279   0.0851  -0.0600   0.1001   2.0865   0.9461   2.1150   0.9826 -0.2849197E-01 1.364087 
1 1 1   39   10   37 o   2.7786   0.7754   0.0461   0.0663   0.1275   0.1031  -0.0114   0.0867   3.3595   1.2043   2.1978   0.9770 1.161630 1.550822 
1 1 1   39   10   38 o   3.9655   0.7512   0.1856   0.0611   0.2100   0.0870   0.1618   0.0859   4.2322   1.0348   3.6987   1.0892 0.5335436 1.502373 
1 1 1   39   10   39 o   1.9015   0.5891  -0.0470   0.0493   0.0441   0.0681  -0.1475   0.0715   2.3993   0.9525   1.4036   0.6934 0.9956670 1.178169 
1 1 1   39   10   40 o   1.9808   0.6207  -0.0108   0.0479  -0.0198   0.0622   0.0024   0.0752   1.8148   0.8165   2.1467   0.9352 -0.3319515 1.241416 
1 1 1   39   10   41 f   2.1912   0.6213   0.0321   0.0418   0.0435   0.0575   0.0192   0.0609   2.2877   0.8834   2.0947   0.8739 0.1929753 1.242594 
1 1 1   39   11    0 o   4.2737   1.5068   0.3043   0.2194   0.3043   0.2194   0.3043   0.2194   4.2737   2.1309   4.2737   2.1309 0.000000 0.000000 
1 1 1   39   11    1 o   6.3777   1.0558   0.4714   0.1469   0.2056   0.2060   0.7465   0.2096   4.4855   1.6890   8.2698   1.2675 -3.784318 2.111642 
1 1 1   39   11    2 o   5.5272   1.1900   0.3615   0.1480   0.2541   0.2086   0.4705   0.2100   4.7841   1.7135   6.2702   1.6518 -1.486057 2.379998 
1 1 1   39   11    3 o   3.1688   1.0270  -0.1180   0.1507   0.0067   0.2135  -0.2419   0.2127   3.5553   1.5618   2.7823   1.3342 0.7729211 2.054080 
1 1 1   39   11    4 o   5.2065   1.2370   0.3151   0.1546   0.2355   0.2157   0.3992   0.2218   4.6824   1.7351   5.7307   1.7635 -1.048295 2.473911 
1 1 1   39   11    5 o   7.5200   1.0459   0.6528   0.1517   0.6325   0.2134   0.6736   0.2157   7.3869   1.4965   7.6530   1.4616 -0.2660766 2.091819 
1 1 1   39   11    6 o   5.5731   1.2049   0.3737   0.1475   0.3261   0.2062   0.4235   0.2111   5.2359   1.7117   5.9102   1.6963 -0.6743121 2.409895 
1 1 1   39   11    7 o   7.9447   0.9035   0.7067   0.1384   0.7805   0.1901   0.6233   0.2020   8.5194   1.1156   7.3699   1.4214 1.149481 1.806911 
1 1 1   39   11    8 o   8.5800   0.7983   0.8037   0.1344   0.9498   0.1876   0.6495   0.1927   9.4636   0.9911   7.6964   1.2518 1.767205 1.596643 
1 1 1   39   11    9 o   4.3869   1.1163   0.1879   0.1341   0.0531   0.1887   0.3256   0.1907   3.5579   1.5136   5.2158   1.6413 -1.657894 2.232645 
1 1 1   39   11   10 o   4.1046   1.0393   0.1168   0.1299   0.3406   0.1826  -0.1124   0.1848   5.3320   1.5922   2.8773   1.3361 2.454679 2.078532 
1 1 1   39   11   11 o   3.9590   1.0955   0.1151   0.1335   0.2480   0.1933  -0.0060   0.1846   4.6602   1.6515   3.2579   1.4398 1.402304 2.191059 
1 1 1   39   11   12 o   3.3794   1.0280   0.0353   0.1256   0.0246   0.1755   0.0465   0.1798   3.3133   1.4356   3.4454   1.4719 -0.1320827 2.056016 
1 1 1   39   11   13 o   6.4671   0.9768   0.4879   0.1226   0.4900   0.1738   0.4858   0.1731   6.4811   1.3817   6.4531   1.3811 0.2808094E-01 1.953567 
1 1 1   39   11   14 o   9.6769   0.6713   1.0286   0.1252   1.2411   0.1703   0.7788   0.1847   10.896   0.7816   8.4583   1.0917 2.437292 1.342658 
1 1 1   39   11   15 o   3.5202   1.0246   0.0883   0.1162   0.0807   0.1614   0.0965   0.1674   3.4591   1.4313   3.5812   1.4664 -0.1220863 2.049127 
1 1 1   39   11   16 o   9.3463   0.6016   0.9268   0.1124   0.9319   0.1569   0.9213   0.1611   9.3820   0.8364   9.3106   0.8649 0.7137203E-01 1.203184 
1 1 1   39   11   17 o   5.2077   1.0039   0.3323   0.1094   0.4062   0.1550   0.2588   0.1546   5.8183   1.3555   4.5970   1.4813 1.221366 2.007865 
1 1 1   39   11   18 o   3.4624   0.9908   0.1029   0.1065   0.1125   0.1502   0.0932   0.1511   3.5181   1.4086   3.4067   1.3937 0.1113777 1.981581 
1 1 1   39   11   19 o   10.213   0.5061   1.0988   0.1034   1.1210   0.1459   1.0764   0.1465   10.323   0.7064   10.102   0.7250 0.2208099 1.012286 
1 1 1   39   11   20 o   2.6294   0.8482  -0.0435   0.0996  -0.0809   0.1399  -0.0052   0.1417   2.4686   1.1525   2.7903   1.2447 -0.3217275 1.696358 
1 1 1   39   11   21 o   2.9040   0.8903   0.0319   0.0959   0.0524   0.1361   0.0118   0.1350   3.0118   1.2835   2.7962   1.2342 0.2155395 1.780634 
1 1 1   39   11   22 o   6.8488   0.6737   0.5224   0.0922   0.5015   0.1306   0.5432   0.1302   6.6953   0.9754   7.0023   0.9296 -0.3069835 1.347419 
1 1 1   39   11   23 f   3.6989   0.9354   0.1612   0.0894   0.1146   0.1280   0.2057   0.1250   3.3420   1.3127   4.0559   1.3330 -0.7139158 1.870857 
1 1 1   39   11   24 o   8.9849   0.5076   0.8708   0.0894   0.7816   0.1358   0.9390   0.1188   8.5092   0.7979   9.4606   0.6278 -0.9514313 1.015298 
1 1 1   39   11   25 o   4.6267   0.8670   0.2631   0.0815   0.2662   0.1175   0.2602   0.1131   4.6436   1.2412   4.6099   1.2108 0.3377104E-01 1.733964 
1 1 1   39   11   26 o   3.3733   0.8709   0.1257   0.0777   0.1596   0.1089   0.0906   0.1108   3.6561   1.2442   3.0904   1.2190 0.5656958 1.741834 
1 1 1   39   11   27 o   3.5294   0.8912   0.1451   0.0808   0.1738   0.1073   0.1076   0.1228   3.7881   1.2350   3.2706   1.2853 0.5175002 1.782460 
1 1 1   39   11   28 o   2.7797   0.8259   0.0438   0.0785   0.0698   0.1109   0.0177   0.1110   2.9421   1.1973   2.6173   1.1379 0.3247309 1.651778 
1 1 1   39   11   29 o   3.5446   0.8796   0.1463   0.0780   0.1175   0.1113   0.1741   0.1093   3.3000   1.2414   3.7891   1.2466 -0.4890482 1.759271 
1 1 1   39   11   30 o   3.9757   0.8703   0.1935   0.0764   0.2074   0.1069   0.1789   0.1092   4.1170   1.2153   3.8344   1.2460 0.2826412 1.740522 
1 1 1   39   11   31 o   2.2729   0.7324  -0.0498   0.0755   0.0143   0.1066  -0.1142   0.1069   2.5580   1.1138   1.9878   0.9515 0.5701153 1.464871 
1 1 1   39   11   32 f   3.5135   0.8472   0.1446   0.0715   0.1534   0.1024   0.1363   0.0998   3.5952   1.2066   3.4317   1.1897 0.1635208 1.694434 
1 1 1   39   11   33 o   2.2170   0.7067  -0.0226   0.0662  -0.0197   0.0926  -0.0257   0.0946   2.2209   0.9980   2.2131   1.0009 0.7835150E-02 1.413444 
1 1 1   39   11   34 o   2.4026   0.7360   0.0117   0.0650   0.0057   0.0883   0.0189   0.0960   2.3214   1.0122   2.4838   1.0689 -0.1624291 1.472100 
1 1 1   39   11   35 o   2.8053   0.7622   0.0722   0.0602   0.0548   0.0818   0.0927   0.0888   2.6157   1.0422   2.9948   1.1126 -0.3791115 1.524467 
1 1 1   39   11   36 o   5.5615   0.4821   0.3265   0.0531   0.2725   0.0732   0.3865   0.0773   5.0578   0.7239   6.0653   0.6369 -1.007508 0.9641773 
1 1 1   39   11   37 o   2.3395   0.6943   0.0241   0.0552   0.0390   0.0785   0.0096   0.0775   2.4556   1.0047   2.2234   0.9584 0.2322025 1.388533 
1 1 1   39   11   38 o   1.9821   0.6250  -0.0160   0.0497  -0.0286   0.0653   0.0012   0.0766   1.8084   0.8225   2.1557   0.9413 -0.3472855 1.250009 
1 1 1   39   11   39 o   1.7435   0.5755  -0.0593   0.0496  -0.0891   0.0679  -0.0250   0.0727   1.5486   0.7453   1.9384   0.8770 -0.3898007 1.150905 
1 1 1   39   12    0 o   2.8948   1.2281   0.1170   0.1763   0.1170   0.1763   0.1170   0.1763   2.8948   1.7368   2.8948   1.7368 0.000000 0.000000 
1 1 1   39   12    1 o   4.0518   1.0742   0.1536   0.1239   0.0505   0.1750   0.2570   0.1754   3.4238   1.4571   4.6799   1.5787 -1.256131 2.148366 
1 1 1   39   12    2 o   7.5605   0.8124   0.6247   0.1228   0.6207   0.1725   0.6288   0.1749   7.5384   1.1443   7.5825   1.1536 -0.4415560E-01 1.624807 
1 1 1   39   12    3 o   7.8641   0.8141   0.6800   0.1270   0.6391   0.1876   0.7146   0.1725   7.5933   1.2353   8.1349   1.0605 -0.5416579 1.628114 
1 1 1   39   12    4 o   7.0292   0.9636   0.5727   0.1305   0.5416   0.1842   0.6040   0.1848   6.8068   1.4010   7.2516   1.3232 -0.4447742 1.927118 
1 1 1   39   12    5 o   7.5107   0.8769   0.6380   0.1266   0.5195   0.1789   0.7571   0.1792   6.6644   1.3877   8.3569   1.0724 -1.692511 1.753770 
1 1 1   39   12    6 f   5.5748   1.0873   0.3881   0.1304   0.4857   0.1751   0.2667   0.1953   6.4192   1.4028   4.7304   1.6617 1.688818 2.174650 
1 1 1   39   12    7 o   4.7492   1.1378   0.2711   0.1290   0.2916   0.1845   0.2516   0.1803   4.8907   1.6195   4.6077   1.5986 0.2830000 2.275646 
1 1 1   39   12    8 o   7.7728   0.8635   0.6842   0.1278   0.8604   0.1838   0.5195   0.1778   8.9094   1.0317   6.6362   1.3850 2.273231 1.727034 
1 1 1   39   12    9 o   4.6675   1.1077   0.2605   0.1257   0.1801   0.1785   0.3394   0.1769   4.1070   1.5648   5.2279   1.5683 -1.120865 2.215446 
1 1 1   39   12   10 o   3.5741   1.0226   0.1060   0.1134   0.1189   0.1599   0.0930   0.1608   3.6470   1.4560   3.5012   1.4361 0.1457474 2.045113 
1 1 1   39   12   11 o   3.2675   0.9745   0.0529   0.1107  -0.0002   0.1557   0.1072   0.1574   2.9857   1.3207   3.5494   1.4334 -0.5636964 1.949066 
1 1 1   39   12   12 o   3.3804   1.0003   0.0735   0.1139   0.1088   0.1650   0.0413   0.1574   3.5813   1.4595   3.1795   1.3684 0.4017370 2.000640 
1 1 1   39   12   13 o   8.0040   0.6741   0.7017   0.1070   0.7837   0.1494   0.6154   0.1533   8.5387   0.8746   7.4693   1.0261 1.069420 1.348270 
1 1 1   39   12   14 o   12.612   0.4336   1.6545   0.1092   1.7263   0.1531   1.5801   0.1559   12.906   0.5932   12.318   0.6326 0.5881910 0.8672153 
1 1 1   39   12   15 o   7.4772   0.7759   0.6585   0.1072   0.8019   0.1448   0.4847   0.1595   8.6285   0.8393   6.3259   1.3051 2.302648 1.551714 
1 1 1   39   12   16 o   3.8549   0.9885   0.1772   0.0984   0.1678   0.1395   0.1865   0.1389   3.7852   1.3967   3.9246   1.3991 -0.1394126 1.976932 
1 1 1   39   12   17 o   3.6846   0.9682   0.1569   0.0961   0.1933   0.1377   0.1223   0.1341   3.9474   1.3944   3.4219   1.3437 0.5255237 1.936454 
1 1 1   39   12   18 o   6.6595   0.7018   0.4977   0.0933   0.5325   0.1335   0.4644   0.1305   6.9061   0.9665   6.4129   1.0178 0.4932003 1.403541 
1 1 1   39   12   19 o   8.2908   0.5396   0.7372   0.0895   0.7473   0.1272   0.7274   0.1259   8.3480   0.7617   8.2336   0.7645 0.1143732 1.079221 
1 1 1   39   12   20 o   2.6052   0.8253  -0.0128   0.0893   0.0130   0.1264  -0.0385   0.1263   2.7257   1.1995   2.4847   1.1338 0.2409632 1.650586 
1 1 1   39   12   21 o   4.0148   0.9034   0.1979   0.0834   0.1511   0.1175   0.2454   0.1184   3.5907   1.2859   4.4389   1.2692 -0.8481991 1.806799 
1 1 1   39   12   22 o   5.4012   0.7455   0.3372   0.0788   0.2946   0.1113   0.3801   0.1117   4.9610   1.1441   5.8415   0.9563 -0.8804951 1.491091 
1 1 1   39   12   23 o   3.7199   0.8217   0.1526   0.0793   0.0231   0.1139   0.2745   0.1105   2.6729   1.1572   4.7669   1.1670 -2.093996 1.643443 
1 1 1   39   12   24 o   8.9676   0.4166   0.8382   0.0746   0.8258   0.1023   0.8523   0.1090   8.9064   0.5741   9.0288   0.6038 -0.1223869 0.8331459 
1 1 1   39   12   25 o   2.9262   0.8292   0.0666   0.0757   0.0200   0.1063   0.1145   0.1079   2.5886   1.1194   3.2638   1.2236 -0.6751339 1.658436 
1 1 1   39   12   26 o   9.1402   0.4099   0.8664   0.0746   0.8264   0.1004   0.9157   0.1116   8.9163   0.5631   9.3640   0.5959 -0.4477549 0.8198525 
1 1 1   39   12   27 o   2.8201   0.8208   0.0573   0.0746   0.0610   0.1048   0.0536   0.1063   2.8395   1.1611   2.8007   1.1605 0.3880072E-01 1.641627 
1 1 1   39   12   28 o   4.7362   0.7361   0.2624   0.0679   0.2798   0.0952   0.2443   0.0968   4.9264   1.0008   4.5459   1.0796 0.3804774 1.472106 
1 1 1   39   12   29 o   2.4477   0.7539   0.0022   0.0704  -0.0361   0.0975   0.0440   0.1018   2.1950   1.0002   2.7004   1.1284 -0.5054047 1.507874 
1 1 1   39   12   30 o   3.5353   0.7940   0.1472   0.0633   0.1610   0.0893   0.1331   0.0898   3.6821   1.1159   3.3884   1.1297 0.2936728 1.587968 
1 1 1   39   12   31 o   3.3311   0.7592   0.1244   0.0596   0.0794   0.0827   0.1730   0.0859   2.8399   1.0696   3.8224   1.0778 -0.9825084 1.518467 
1 1 1   39   12   32 o   2.2147   0.6804  -0.0015   0.0577   0.0340   0.0796  -0.0409   0.0838   2.4271   1.0047   2.0023   0.9178 0.4248035 1.360795 
1 1 1   39   12   33 o   2.5454   0.7061   0.0527   0.0530   0.0330   0.0763   0.0711   0.0736   2.3860   0.9855   2.7048   1.0114 -0.3187912 1.412163 
1 1 1   39   12   34 o   3.6803   0.6316   0.1538   0.0461   0.1381   0.0640   0.1707   0.0665   3.4769   0.9094   3.8837   0.8767 -0.4067526 1.263232 
1 1 1   39   12   35 o   2.3969   0.6590   0.0463   0.0459   0.0283   0.0656   0.0637   0.0642   2.2302   0.9163   2.5636   0.9473 -0.3333721 1.317971 
1 1 1   39   12   36 o   2.7057   0.6275   0.0680   0.0428   0.0183   0.0574   0.1300   0.0641   2.0405   0.8495   3.3708   0.9238 -1.330269 1.255044 
1 1 1   39   12   37 o   2.6795   0.5975   0.0693   0.0415   0.0041   0.0593   0.1316   0.0580   1.9463   0.8388   3.4128   0.8511 -1.466564 1.194998 
1 1 1   39   13    0 o   2.7473   1.1488   0.1150   0.1506   0.1150   0.1506   0.1150   0.1506   2.7473   1.6247   2.7473   1.6247 0.000000 0.000000 
1 1 1   39   13    1 o   12.917   0.4223   1.7287   0.1089   1.6859   0.1580   1.7675   0.1502   12.747   0.6197   13.086   0.5738 -0.3386326 0.8445845 
1 1 1   39   13    2 f   3.1926   0.9740   0.0410   0.1130   0.0687   0.1674   0.0179   0.1531   3.3629   1.4279   3.0223   1.3251 0.3405502 1.947966 
1 1 1   39   13    3 o   3.8903   1.0024   0.1600   0.1071   0.2572   0.1520   0.0644   0.1508   4.5449   1.4694   3.2358   1.3637 1.309065 2.004724 
1 1 1   39   13    4 o   7.3777   0.7545   0.6033   0.1109   0.5399   0.1513   0.6769   0.1631   6.9447   1.0895   7.8107   1.0439 -0.8659854 1.508935 
1 1 1   39   13    5 o   4.6075   1.0462   0.2670   0.1089   0.2593   0.1489   0.2759   0.1598   4.5519   1.4523   4.6631   1.5063 -0.1112151 2.092363 
1 1 1   39   13    6 o   3.9571   1.0160   0.1707   0.1101   0.2734   0.1567   0.0706   0.1547   4.6384   1.4909   3.2758   1.3808 1.362695 2.032092 
1 1 1   39   13    7 o   3.6362   1.0139   0.1350   0.1088   0.1509   0.1550   0.1196   0.1526   3.7380   1.4495   3.5345   1.4180 0.2035737 2.027775 
1 1 1   39   13    8 o   5.0586   1.0012   0.3253   0.1070   0.2623   0.1521   0.3872   0.1506   4.5327   1.4701   5.5844   1.3596 -1.051749 2.002416 
1 1 1   39   13    9 o   7.8335   0.6710   0.6762   0.1049   0.6664   0.1438   0.6873   0.1535   7.7934   0.9224   7.8735   0.9748 -0.8014488E-01 1.342035 
1 1 1   39   13   10 o   4.8214   0.9887   0.2903   0.1094   0.4424   0.1590   0.1535   0.1507   5.9435   1.3653   3.6994   1.4304 2.244124 1.977434 
1 1 1   39   13   11 o   2.9080   0.9025  -0.0049   0.1064   0.1035   0.1507  -0.1127   0.1502   3.3769   1.3884   2.4392   1.1533 0.9377437 1.804913 
1 1 1   39   13   12 o   2.8898   0.8950   0.0079   0.1014   0.0909   0.1467  -0.0680   0.1403   3.2812   1.3617   2.4983   1.1617 0.7828367 1.789930 
1 1 1   39   13   13 o   4.6922   0.9236   0.2758   0.0931   0.1932   0.1297   0.3634   0.1336   3.9453   1.3572   5.4392   1.2531 -1.493929 1.847193 
1 1 1   39   13   14 o   3.2020   0.9189   0.0912   0.0922   0.1120   0.1297   0.0700   0.1311   3.3317   1.3172   3.0723   1.2817 0.2594254 1.837885 
1 1 1   39   13   15 o   5.6019   0.8082   0.3732   0.0875   0.3636   0.1239   0.3827   0.1235   5.5138   1.1602   5.6900   1.1256 -0.1762571 1.616496 
1 1 1   39   13   16 o   2.6592   0.8241  -0.0042   0.0872   0.0709   0.1227  -0.0808   0.1240   3.0262   1.2499   2.2923   1.0742 0.7339053 1.648108 
1 1 1   39   13   17 o   2.3286   0.7602  -0.0566   0.0833  -0.0833   0.1181  -0.0302   0.1175   2.2217   1.0425   2.4355   1.1066 -0.2137809 1.520324 
1 1 1   39   13   18 o   11.554   0.3401   1.3745   0.0784   1.4797   0.1114   1.2711   0.1105   12.004   0.4640   11.104   0.4973 0.8995628 0.6802020 
1 1 1   39   13   19 f   3.5712   0.8752   0.1489   0.0769   0.1790   0.1096   0.1197   0.1080   3.8349   1.2480   3.3074   1.2273 0.5275559 1.750344 
1 1 1   39   13   20 o   2.5535   0.7782  -0.0022   0.0764  -0.0804   0.1071   0.0790   0.1091   2.1108   0.9908   2.9962   1.2002 -0.8854048 1.556383 
1 1 1   39   13   21 o   2.6023   0.7935   0.0049   0.0786   0.0765   0.1115  -0.0662   0.1110   2.9926   1.2071   2.2120   1.0303 0.7805946 1.587016 
1 1 1   39   13   22 o   2.5757   0.7915   0.0163   0.0759   0.0160   0.1089   0.0166   0.1057   2.5885   1.1262   2.5628   1.1124 0.2572775E-01 1.582976 
1 1 1   39   13   23 o   4.8923   0.7787   0.2827   0.0748   0.3414   0.1084   0.2295   0.1033   5.4301   1.0355   4.3546   1.1634 1.075507 1.557485 
1 1 1   39   13   24 o   3.3801   0.8539   0.1299   0.0732   0.1338   0.1015   0.1255   0.1056   3.4108   1.1978   3.3493   1.2173 0.6146789E-01 1.707844 
1 1 1   39   13   25 o   2.8625   0.8271   0.0504   0.0793   0.1153   0.1087  -0.0235   0.1160   3.2736   1.2280   2.4514   1.1084 0.8222141 1.654276 
1 1 1   39   13   26 o   6.1388   0.5432   0.4033   0.0665   0.3641   0.0916   0.4470   0.0967   5.8137   0.7876   6.4638   0.7483 -0.6501274 1.086401 
1 1 1   39   13   27 o   2.3552   0.7297   0.0000   0.0664   0.0276   0.0925  -0.0293   0.0954   2.5068   1.0629   2.2035   1.0001 0.3033345 1.459457 
1 1 1   39   13   28 o   3.0419   0.7371   0.0831   0.0608   0.0020   0.0833   0.1757   0.0890   2.2416   0.9803   3.8421   1.1011 -1.600441 1.474243 
1 1 1   39   13   29 o   2.2337   0.6740   0.0044   0.0551  -0.0374   0.0768   0.0488   0.0791   1.9253   0.8808   2.5421   1.0204 -0.6167847 1.347933 
1 1 1   39   13   30 o   2.0884   0.6448  -0.0039   0.0517   0.0213   0.0726  -0.0300   0.0737   2.2529   0.9476   1.9240   0.8748 0.3289630 1.289662 
1 1 1   39   13   31 f   2.4661   0.6808   0.0505   0.0486   0.0559   0.0681   0.0450   0.0695   2.5115   0.9639   2.4206   0.9618 0.9094071E-01 1.361648 
1 1 1   39   13   32 o   1.9715   0.6140  -0.0076   0.0472  -0.0209   0.0660   0.0063   0.0677   1.8659   0.8402   2.0772   0.8955 -0.2113078 1.227961 
1 1 1   39   13   33 o   2.3225   0.6412   0.0357   0.0450   0.0741   0.0650   0.0004   0.0624   2.6830   0.9573   1.9621   0.8533 0.7208698 1.282351 
1 1 1   39   13   34 o   2.9924   0.6246   0.1007   0.0408   0.1240   0.0568   0.0759   0.0587   3.3129   0.8525   2.6718   0.9131 0.6410058 1.249214 
1 1 1   39   13   35 o   2.0329   0.5983   0.0161   0.0407  -0.0014   0.0574   0.0338   0.0577   1.8750   0.8168   2.1907   0.8744 -0.3157156 1.196602 
1 1 1   39   14    0 o   2.2323   0.9995   0.0510   0.1324   0.0510   0.1324   0.0510   0.1324   2.2323   1.4135   2.2323   1.4135 0.000000 0.000000 
1 1 1   39   14    1 o   3.3016   0.9474   0.0989   0.0996   0.0513   0.1483   0.1380   0.1344   3.0765   1.3261   3.5267   1.3534 -0.4502044 1.894773 
1 1 1   39   14    2 o   3.3629   0.9358   0.1145   0.0930   0.0894   0.1312   0.1400   0.1319   3.1906   1.3009   3.5352   1.3454 -0.3446033 1.871546 
1 1 1   39   14    3 o   2.7571   0.8595   0.0111   0.0928  -0.0108   0.1318   0.0327   0.1307   2.6545   1.1918   2.8596   1.2388 -0.2050729 1.719050 
1 1 1   39   14    4 o   4.8801   0.9735   0.3034   0.0984   0.2874   0.1301   0.3248   0.1503   4.7728   1.3195   4.9873   1.4317 -0.2145114 1.947033 
1 1 1   39   14    5 o   3.3736   0.9315   0.1186   0.0911   0.1283   0.1283   0.1088   0.1293   3.4385   1.3218   3.3087   1.3129 0.1298218 1.862970 
1 1 1   39   14    6 o   3.1877   0.9156   0.0899   0.0915   0.1079   0.1283   0.0713   0.1306   3.2983   1.3083   3.0772   1.2813 0.2211058 1.831197 
1 1 1   39   14    7 o   4.7107   0.9218   0.2787   0.0899   0.2618   0.1262   0.2962   0.1282   4.5571   1.3128   4.8642   1.2943 -0.3071256 1.843553 
1 1 1   39   14    8 o   2.6589   0.8370  -0.0018   0.0897  -0.0166   0.1252   0.0139   0.1286   2.5699   1.1573   2.7479   1.2095 -0.1779482 1.673987 
1 1 1   39   14    9 o   2.6523   0.8366  -0.0093   0.0912   0.0319   0.1298  -0.0495   0.1281   2.8486   1.2343   2.4560   1.1296 0.3926466 1.673149 
1 1 1   39   14   10 o   3.3929   0.9114   0.1205   0.0879   0.0676   0.1256   0.1713   0.1231   3.0238   1.2575   3.7620   1.3196 -0.7381699 1.822809 
1 1 1   39   14   11 o   6.1660   0.7226   0.4336   0.0872   0.4537   0.1233   0.4135   0.1233   6.3739   0.9671   5.9580   1.0741 0.4158792 1.445295 
1 1 1   39   14   12 o   2.5543   0.8001  -0.0282   0.0866   0.0665   0.1185  -0.1371   0.1270   2.9712   1.2276   2.1373   1.0264 0.8338776 1.600162 
1 1 1   39   14   13 o   3.3190   0.9191   0.1114   0.0888   0.1321   0.1300   0.0932   0.1216   3.4717   1.3314   3.1662   1.2675 0.3054996 1.838270 
1 1 1   39   14   14 o   3.4650   0.8622   0.1148   0.0844  -0.0032   0.1181   0.2378   0.1206   2.5700   1.1418   4.3600   1.2923 -1.789996 1.724460 
1 1 1   39   14   15 o   3.4506   0.8820   0.1324   0.0792   0.1743   0.1154   0.0950   0.1089   3.7883   1.2805   3.1128   1.2133 0.6755803 1.764022 
1 1 1   39   14   16 o   2.9053   0.8545   0.0572   0.0828   0.0840   0.1137   0.0270   0.1207   3.0593   1.2253   2.7514   1.1913 0.3078852 1.708922 
1 1 1   39   14   17 o   6.1940   0.6204   0.4205   0.0768   0.4073   0.1082   0.4339   0.1091   6.0890   0.8885   6.2991   0.8663 -0.2100844 1.240896 
1 1 1   39   14   18 f   8.4486   0.4451   0.7460   0.0734   0.9771   0.1082   0.5493   0.0998   9.6985   0.5580   7.1987   0.6935 2.499841 0.8901243 
1 1 1   39   14   19 o   4.0345   0.8277   0.1947   0.0740   0.2671   0.1061   0.1261   0.1032   4.7218   1.1354   3.3472   1.2047 1.374598 1.655469 
1 1 1   39   14   20 o   2.5596   0.7949   0.0066   0.0788   0.0247   0.1082  -0.0138   0.1149   2.6323   1.1336   2.4868   1.1147 0.1455417 1.589840 
1 1 1   39   14   21 o   5.0906   0.7251   0.3005   0.0713   0.3154   0.1006   0.2855   0.1010   5.2406   0.9962   4.9406   1.0538 0.3000765 1.450123 
1 1 1   39   14   22 o   2.8215   0.8228   0.0558   0.0757   0.0319   0.1109   0.0766   0.1035   2.6988   1.1545   2.9443   1.1726 -0.2455223 1.645541 
1 1 1   39   14   23 o   3.5430   0.7924   0.1451   0.0673   0.2094   0.0933   0.0752   0.0972   4.1926   1.0993   2.8933   1.1415 1.299300 1.584793 
1 1 1   39   14   24 o   2.7346   0.7535   0.0546   0.0638   0.1146   0.0888  -0.0095   0.0918   3.2005   1.1208   2.2688   1.0074 0.9317889 1.506952 
1 1 1   39   14   25 o   4.4599   0.6352   0.2246   0.0555   0.2550   0.0767   0.1912   0.0803   4.8644   0.7882   4.0554   0.9964 0.8089995 1.270487 
1 1 1   39   14   26 o   3.2048   0.6695   0.1066   0.0532   0.1971   0.0759   0.0193   0.0746   4.1491   0.9372   2.2605   0.9563 1.888621 1.338957 
1 1 1   39   14   27 o   2.4331   0.6856   0.0434   0.0507   0.0608   0.0710   0.0253   0.0725   2.5829   0.9861   2.2833   0.9528 0.2996271 1.371156 
1 1 1   39   14   28 o   2.9447   0.6704   0.0896   0.0484   0.0369   0.0671   0.1468   0.0699   2.3230   0.9367   3.5663   0.9593 -1.243329 1.340767 
1 1 1   39   14   29 o   2.6448   0.6816   0.0699   0.0469   0.0733   0.0654   0.0663   0.0672   2.6768   0.9594   2.6128   0.9686 0.6406498E-01 1.363285 
1 1 1   39   14   30 o   2.3868   0.6502   0.0477   0.0444   0.0624   0.0616   0.0319   0.0639   2.5316   0.9290   2.2421   0.9100 0.2894547 1.300452 
1 1 1   39   14   31 o   2.7094   0.6492   0.0756   0.0430   0.0481   0.0592   0.1063   0.0626   2.3537   0.8999   3.0651   0.9360 -0.7114031 1.298444 
1 1 1   39   14   32 o   1.9664   0.5901   0.0050   0.0415   0.0331   0.0582  -0.0241   0.0593   2.1914   0.8773   1.7414   0.7896 0.4499151 1.180282 
1 1 1   39   15    0 o   2.7196   1.0771   0.1246   0.1229   0.1246   0.1229   0.1246   0.1229   2.7196   1.5233   2.7196   1.5233 0.000000 0.000000 
1 1 1   39   15    1 o   2.7972   0.8343   0.0450   0.0800   0.0365   0.1136   0.0534   0.1126   2.7488   1.1721   2.8456   1.1876 -0.9672523E-01 1.668567 
1 1 1   39   15    2 o   2.3348   0.7544  -0.0543   0.0807   0.0144   0.1143  -0.1225   0.1139   2.6291   1.1489   2.0405   0.9779 0.5886650 1.508751 
1 1 1   39   15    3 o   2.4361   0.7801  -0.0252   0.0815  -0.0252   0.1123  -0.0253   0.1184   2.4062   1.0891   2.4661   1.1171 -0.5994368E-01 1.560164 
1 1 1   39   15    4 o   2.5914   0.8104   0.0004   0.0826  -0.0209   0.1116   0.0261   0.1227   2.4200   1.0911   2.7627   1.1986 -0.3427334 1.620860 
1 1 1   39   15    5 o   4.6913   0.8268   0.2662   0.0775   0.2413   0.1093   0.2915   0.1100   4.4433   1.2009   4.9393   1.1367 -0.4959726 1.653567 
1 1 1   39   15    6 o   2.2684   0.7406  -0.0599   0.0794  -0.1040   0.1122  -0.0156   0.1125   2.0823   0.9903   2.4544   1.1015 -0.3720906 1.481188 
1 1 1   39   15    7 o   2.1528   0.7138  -0.0833   0.0783  -0.0460   0.1109  -0.1203   0.1105   2.2970   1.0540   2.0087   0.9628 0.2882652 1.427580 
1 1 1   39   15    8 o   2.7944   0.8264   0.0492   0.0773   0.0476   0.1082   0.0508   0.1106   2.7751   1.1617   2.8136   1.1757 -0.3846836E-01 1.652786 
1 1 1   39   15    9 f   2.6145   0.7897   0.0138   0.0765   0.0791   0.1072  -0.0539   0.1091   2.9851   1.1920   2.2439   1.0361 0.7411892 1.579381 
1 1 1   39   15   10 o   2.3336   0.7487  -0.0294   0.0758  -0.0330   0.1063  -0.0256   0.1080   2.3077   1.0497   2.3596   1.0680 -0.5194736E-01 1.497434 
1 1 1   39   15   11 o   2.7149   0.8236   0.0307   0.0803   0.0410   0.1134   0.0205   0.1137   2.7732   1.1762   2.6567   1.1533 0.1165624 1.647283 
1 1 1   39   15   12 o   2.5142   0.7920  -0.0148   0.0821  -0.0647   0.1169   0.0338   0.1153   2.2822   1.0608   2.7463   1.1762 -0.4641712 1.583904 
1 1 1   39   15   13 o   2.8568   0.8351   0.0520   0.0790   0.0093   0.1103   0.0970   0.1132   2.5647   1.1246   3.1488   1.2349 -0.5841768 1.670220 
1 1 1   39   15   14 o   2.8099   0.8388   0.0453   0.0810   0.0270   0.1199   0.0607   0.1100   2.7448   1.1877   2.8749   1.1848 -0.1300585 1.677628 
1 1 1   39   15   15 o   3.8415   0.8948   0.1759   0.0802   0.1380   0.1079   0.2229   0.1200   3.4615   1.2333   4.2216   1.2968 -0.7600887 1.789574 
1 1 1   39   15   16 o   3.3484   0.8767   0.1238   0.0780   0.1280   0.1084   0.1194   0.1122   3.3775   1.2327   3.3194   1.2471 0.5811191E-01 1.753474 
1 1 1   39   15   17 o   4.0255   0.8823   0.1928   0.0824   0.1156   0.1131   0.2799   0.1202   3.2915   1.2480   4.7596   1.2476 -1.468150 1.764683 
1 1 1   39   15   18 o   3.6328   0.8629   0.1557   0.0742   0.1819   0.1088   0.1330   0.1015   3.8627   1.2427   3.4029   1.1976 0.4597747 1.725824 
1 1 1   39   15   19 o   3.5864   0.8238   0.1510   0.0687   0.1170   0.0966   0.1858   0.0979   3.2470   1.1657   3.9258   1.1642 -0.6788495 1.647543 
1 1 1   39   15   20 o   2.4404   0.7280   0.0269   0.0609   0.0344   0.0855   0.0190   0.0869   2.4880   1.0363   2.3928   1.0228 0.9521389E-01 1.456051 
1 1 1   39   15   21 o   2.2830   0.7106  -0.0025   0.0628   0.0067   0.0930  -0.0101   0.0852   2.3778   1.0376   2.1883   0.9712 0.1895049 1.421268 
1 1 1   39   15   22 o   2.1900   0.6765   0.0003   0.0564   0.0134   0.0788  -0.0135   0.0809   2.2643   0.9709   2.1156   0.9422 0.1487467 1.352917 
1 1 1   39   15   23 o   3.8271   0.6745   0.1692   0.0518   0.1941   0.0731   0.1442   0.0734   4.1304   0.9089   3.5237   0.9969 0.6066823 1.349049 
1 1 1   39   15   24 o   1.9506   0.6278  -0.0319   0.0540  -0.0169   0.0727  -0.0504   0.0808   1.9871   0.8888   1.9140   0.8868 0.7310998E-01 1.255504 
1 1 1   39   15   25 o   3.5445   0.6571   0.1443   0.0473   0.1337   0.0674   0.1545   0.0663   3.4099   0.9525   3.6790   0.9056 -0.2690773 1.314292 
1 1 1   39   15   26 o   2.6744   0.6831   0.0726   0.0470   0.0792   0.0652   0.0655   0.0678   2.7405   0.9605   2.6082   0.9716 0.1322477 1.366238 
1 1 1   39   15   27 o   2.4850   0.6567   0.0570   0.0444   0.0721   0.0621   0.0413   0.0635   2.6434   0.9364   2.3265   0.9209 0.3168316 1.313313 
1 1 1   39   15   28 o   2.1588   0.6260   0.0240   0.0436   0.0064   0.0604   0.0431   0.0630   1.9787   0.8492   2.3390   0.9199 -0.3602712 1.252002 
1 1 1   39   15   29 o   1.6088   0.5315  -0.0503   0.0426  -0.0640   0.0595  -0.0359   0.0609   1.5215   0.7225   1.6961   0.7796 -0.1746498 1.062906 
1 1 1   39   15   30 o   2.1332   0.6216   0.0222   0.0432   0.0391   0.0620   0.0064   0.0602   2.2903   0.9091   1.9762   0.8480 0.3140298 1.243197 
1 1 1   39   16    0 o   3.1222   1.0211   0.1578   0.0988   0.1578   0.0988   0.1578   0.0988   3.1222   1.4440   3.1222   1.4440 0.000000 0.000000 
1 1 1   39   16    1 o   2.9212   0.7994   0.0640   0.0721  -0.0135   0.1019   0.1417   0.1020   2.3568   1.0532   3.4856   1.2029 -1.128787 1.598771 
1 1 1   39   16    2 o   2.8077   0.7709   0.0427   0.0701   0.1436   0.0997  -0.0564   0.0987   3.5008   1.1902   2.1146   0.9799 1.386177 1.541703 
1 1 1   39   16    3 o   2.7667   0.8072   0.0531   0.0720   0.0494   0.0977   0.0574   0.1067   2.7042   1.1158   2.8291   1.1666 -0.1249099 1.614332 
1 1 1   39   16    4 o   4.6814   0.8040   0.2705   0.0757   0.3245   0.1011   0.2017   0.1141   5.3232   0.9868   4.0395   1.2695 1.283684 1.607917 
1 1 1   39   16    5 o   3.2328   0.8432   0.1098   0.0733   0.1500   0.1052   0.0718   0.1022   3.5657   1.2225   2.8999   1.1617 0.6658783 1.686469 
1 1 1   39   16    6 o   3.3086   0.8331   0.1147   0.0735   0.1825   0.1045   0.0484   0.1033   3.8746   1.2145   2.7426   1.1407 1.132038 1.666158 
1 1 1   39   16    7 o   2.8196   0.8156   0.0544   0.0747   0.0140   0.1058   0.0946   0.1054   2.5479   1.1092   3.0914   1.1961 -0.5435493 1.631258 
1 1 1   39   16    8 o   3.7607   0.8487   0.1688   0.0734   0.1290   0.1029   0.2101   0.1048   3.3719   1.2038   4.1496   1.1968 -0.7777731 1.697448 
1 1 1   39   16    9 o   3.3074   0.8362   0.1228   0.0702   0.1162   0.0990   0.1294   0.0996   3.2481   1.1787   3.3666   1.1865 -0.1185443 1.672463 
1 1 1   39   16   10 o   4.1744   0.8337   0.2121   0.0728   0.2264   0.1012   0.1967   0.1049   4.3330   1.1491   4.0158   1.2083 0.3171711 1.667484 
1 1 1   39   16   11 o   2.7162   0.7980   0.0461   0.0720   0.0657   0.0997   0.0247   0.1040   2.8373   1.1427   2.5951   1.1143 0.2422438 1.596082 
1 1 1   39   16   12 o   3.9281   0.8154   0.1846   0.0684   0.1601   0.0941   0.2121   0.0996   3.6642   1.1532   4.1921   1.1530 -0.5279679 1.630711 
1 1 1   39   16   13 o   2.4780   0.7505   0.0073   0.0690  -0.0492   0.0965   0.0663   0.0987   2.1206   0.9774   2.8354   1.1393 -0.7148387 1.501052 
1 1 1   39   16   14 o   2.0554   0.6834  -0.0798   0.0719  -0.0916   0.0989  -0.0666   0.1047   1.9714   0.9339   2.1393   0.9981 -0.1678797 1.366899 
1 1 1   39   16   15 o   2.6085   0.7609   0.0431   0.0646   0.0284   0.0913   0.0579   0.0914   2.5004   1.0577   2.7167   1.0942 -0.2162585 1.521820 
1 1 1   39   16   16 o   2.2064   0.6930  -0.0222   0.0633   0.0285   0.0900  -0.0719   0.0890   2.4885   1.0512   1.9244   0.9033 0.5641159 1.386015 
1 1 1   39   16   17 o   2.8101   0.7476   0.0700   0.0600   0.1187   0.0847   0.0208   0.0851   3.2344   1.0973   2.3858   1.0158 0.8485620 1.495244 
1 1 1   39   16   18 o   3.0404   0.7582   0.1008   0.0576   0.1096   0.0790   0.0909   0.0840   3.1259   1.0596   2.9550   1.0847 0.1709812 1.516355 
1 1 1   39   16   19 o   3.3564   0.7463   0.1286   0.0578   0.0854   0.0819   0.1715   0.0817   2.8916   1.0696   3.8211   1.0410 -0.9294415 1.492507 
1 1 1   39   16   20 o   4.0539   0.6763   0.1906   0.0543   0.1570   0.0779   0.2223   0.0758   3.6638   1.0240   4.4440   0.8837 -0.7801850 1.352637 
1 1 1   39   16   21 o   1.9745   0.6284  -0.0233   0.0525  -0.0440   0.0759  -0.0044   0.0728   1.8784   0.8661   2.0706   0.9108 -0.1922590 1.256860 
1 1 1   39   16   22 o   2.3485   0.6671   0.0389   0.0479   0.0331   0.0682   0.0444   0.0674   2.3009   0.9380   2.3960   0.9490 -0.9505606E-01 1.334296 
1 1 1   39   16   23 o   1.9432   0.6131  -0.0155   0.0487  -0.0021   0.0657  -0.0318   0.0726   1.9892   0.8699   1.8972   0.8641 0.9197664E-01 1.226139 
1 1 1   39   16   24 f   2.5696   0.6582   0.0633   0.0445   0.0382   0.0625   0.0891   0.0635   2.2873   0.9113   2.8519   0.9500 -0.5645993 1.316410 
1 1 1   39   16   25 o   2.1524   0.6061   0.0148   0.0433  -0.0389   0.0604   0.0714   0.0620   1.6700   0.7711   2.6348   0.9354 -0.9647917 1.212214 
1 1 1   39   16   26 o   1.9673   0.5949   0.0076   0.0416   0.0075   0.0578   0.0076   0.0599   1.9518   0.8341   1.9828   0.8484 -0.3100502E-01 1.189743 
1 1 1   39   17    0 o   2.7373   1.0046   0.1254   0.0996   0.1254   0.0996   0.1254   0.0996   2.7373   1.4207   2.7373   1.4207 0.000000 0.000000 
1 1 1   39   17    1 o   2.0307   0.6869  -0.1150   0.0783  -0.1085   0.1135  -0.1209   0.1082   2.0814   0.9924   1.9800   0.9500 0.1013832 1.373777 
1 1 1   39   17    2 o   2.9174   0.8504   0.0620   0.0790   0.0506   0.1025   0.0787   0.1240   2.7514   1.1398   3.0834   1.2623 -0.3320472 1.700796 
1 1 1   39   17    3 o   2.5024   0.7657   0.0069   0.0730   0.0553   0.0997  -0.0488   0.1071   2.7617   1.1314   2.2430   1.0320 0.5187066 1.531378 
1 1 1   39   17    4 o   2.7969   0.8141   0.0526   0.0745   0.0858   0.1040   0.0176   0.1067   3.0160   1.1835   2.5778   1.1181 0.4382498 1.628140 
1 1 1   39   17    5 o   3.0268   0.8141   0.0919   0.0683   0.1005   0.0965   0.0833   0.0965   3.1003   1.1583   2.9534   1.1442 0.1469285 1.628137 
1 1 1   39   17    6 o   2.8496   0.7892   0.0685   0.0674   0.1081   0.0944   0.0272   0.0963   3.1593   1.1504   2.5398   1.0807 0.6194727 1.578449 
1 1 1   39   17    7 o   3.2148   0.7898   0.1063   0.0662   0.0426   0.0916   0.1758   0.0957   2.6040   1.0778   3.8256   1.1547 -1.221620 1.579534 
1 1 1   39   17    8 o   4.2628   0.7555   0.2151   0.0644   0.2282   0.0898   0.2012   0.0924   4.4176   1.0340   4.1080   1.1019 0.3095841 1.511078 
1 1 1   39   17    9 o   4.0095   0.7185   0.1878   0.0577   0.1918   0.0816   0.1839   0.0817   4.0554   1.0087   3.9635   1.0235 0.9191418E-01 1.437060 
1 1 1   39   17   10 o   3.9364   0.7105   0.1805   0.0561   0.1756   0.0782   0.1857   0.0806   3.8833   1.0005   3.9894   1.0093 -0.1061552 1.421098 
1 1 1   39   17   11 o   3.5477   0.7541   0.1475   0.0584   0.1709   0.0822   0.1237   0.0829   3.8114   1.0468   3.2839   1.0858 0.5274625 1.508216 
1 1 1   39   17   12 o   2.2214   0.6739  -0.0186   0.0589   0.0649   0.0836  -0.1013   0.0831   2.7149   1.0619   1.7279   0.8298 0.9869503 1.347725 
1 1 1   39   17   13 o   3.2272   0.7462   0.1185   0.0560   0.1378   0.0793   0.0993   0.0790   3.4379   1.0537   3.0164   1.0569 0.4215336 1.492425 
1 1 1   39   17   14 o   2.5497   0.7057   0.0439   0.0549  -0.0017   0.0755   0.0950   0.0799   2.1229   0.9307   2.9766   1.0611 -0.8537235 1.411420 
1 1 1   39   17   15 f   2.1697   0.6692  -0.0006   0.0552   0.0206   0.0786  -0.0212   0.0774   2.3149   0.9804   2.0245   0.9110 0.2904346 1.338377 
1 1 1   39   17   16 o   3.2290   0.7014   0.1180   0.0504   0.0908   0.0701   0.1473   0.0727   2.8938   0.9974   3.5642   0.9864 -0.6703844 1.402826 
1 1 1   39   17   17 o   2.0043   0.6248  -0.0150   0.0501  -0.0508   0.0700   0.0225   0.0717   1.7570   0.8184   2.2516   0.9442 -0.4946437 1.249535 
1 1 1   39   17   18 o   3.2922   0.6531   0.1213   0.0498   0.1922   0.0695   0.0468   0.0713   4.1296   0.8694   2.4549   0.9749 1.674698 1.306239 
1 1 1   39   17   19 o   2.3859   0.6667   0.0399   0.0481   0.0692   0.0692   0.0124   0.0670   2.6560   0.9830   2.1157   0.9010 0.5403335 1.333446 
1 1 1   39   17   20 o   2.3703   0.6593   0.0425   0.0463   0.0245   0.0650   0.0612   0.0660   2.1903   0.9074   2.5503   0.9567 -0.3600152 1.318575 
1 1 1   39   17   21 o   2.1144   0.6296   0.0166   0.0453   0.0146   0.0623   0.0188   0.0661   2.0725   0.8749   2.1563   0.9056 -0.8384275E-01 1.259215 
1 1 1   39   17   22 o   4.0243   0.5525   0.1774   0.0435   0.1498   0.0610   0.2060   0.0621   3.6447   0.8510   4.4038   0.7049 -0.7590554 1.105034 
1 1 1   39   17   23 o   3.2555   0.6676   0.1212   0.0459   0.1212   0.0678   0.1211   0.0623   3.2523   0.9702   3.2588   0.9173 -0.6497860E-02 1.335168 
1 1 1   39   18    0 f   1.9158   0.8579   0.0322   0.0975   0.0322   0.0975   0.0322   0.0975   1.9158   1.2132   1.9158   1.2132 0.000000 0.000000 
1 1 1   39   18    1 o   3.4610   0.8202   0.1393   0.0679   0.1683   0.0946   0.1083   0.0976   3.7492   1.1510   3.1728   1.1688 0.5763559 1.640382 
1 1 1   39   18    2 o   4.7043   0.7025   0.2524   0.0656   0.1820   0.0903   0.3310   0.0954   3.9076   1.1056   5.5009   0.8671 -1.593288 1.405075 
1 1 1   39   18    3 o   3.3349   0.7867   0.1282   0.0617   0.1382   0.0855   0.1174   0.0892   3.4402   1.1010   3.2296   1.1241 0.2105792 1.573457 
1 1 1   39   18    4 o   3.4699   0.7613   0.1404   0.0585   0.1246   0.0822   0.1567   0.0833   3.2924   1.0809   3.6474   1.0722 -0.3549852 1.522516 
1 1 1   39   18    5 o   2.6006   0.7286   0.0527   0.0570   0.0292   0.0802   0.0767   0.0811   2.3960   1.0013   2.8051   1.0588 -0.4091256 1.457273 
1 1 1   39   18    6 o   2.2203   0.6862  -0.0040   0.0589   0.0279   0.0837  -0.0352   0.0828   2.4216   1.0179   2.0190   0.9205 0.4025447 1.372402 
1 1 1   39   18    7 o   2.1565   0.6795  -0.0134   0.0593  -0.0182   0.0807  -0.0079   0.0874   2.0847   0.9343   2.2283   0.9870 -0.1435905 1.359070 
1 1 1   39   18    8 o   5.8964   0.4687   0.3654   0.0551   0.3285   0.0757   0.4070   0.0803   5.5730   0.6794   6.2198   0.6458 -0.6468492 0.9373814 
1 1 1   39   18    9 o   2.1185   0.6690  -0.0189   0.0584  -0.0432   0.0811   0.0072   0.0841   1.9535   0.8985   2.2835   0.9916 -0.3299700 1.338088 
1 1 1   39   18   10 o   2.6673   0.7181   0.0604   0.0553   0.1005   0.0782   0.0203   0.0781   3.0272   1.0524   2.3073   0.9774 0.7199085 1.436258 
1 1 1   39   18   11 o   2.3598   0.6653   0.0200   0.0529   0.0887   0.0738  -0.0530   0.0760   2.8851   1.0204   1.8344   0.8538 1.050716 1.330537 
1 1 1   39   18   12 o   2.9631   0.6992   0.0920   0.0503   0.0543   0.0685   0.1361   0.0741   2.4991   0.9647   3.4271   1.0124 -0.9279423 1.398442 
1 1 1   39   18   13 o   1.8704   0.6083  -0.0407   0.0521  -0.0503   0.0714  -0.0298   0.0763   1.7798   0.8280   1.9609   0.8912 -0.1811216 1.216512 
1 1 1   39   18   14 o   2.0530   0.6249  -0.0031   0.0482  -0.0404   0.0672   0.0362   0.0691   1.7697   0.8157   2.3363   0.9469 -0.5666505 1.249793 
1 1 1   39   18   15 o   1.9365   0.6069  -0.0135   0.0472  -0.0321   0.0660   0.0061   0.0675   1.7989   0.8206   2.0740   0.8944 -0.2751067 1.213834 
1 1 1   39   18   16 o   1.8616   0.5923  -0.0327   0.0481  -0.0790   0.0684   0.0124   0.0676   1.6001   0.7648   2.1231   0.9046 -0.5229800 1.184527 
1 1 1   39   18   17 o   2.5334   0.6574   0.0611   0.0440   0.0455   0.0607   0.0783   0.0639   2.3416   0.9075   2.7253   0.9515 -0.3837690 1.314883 
1 1 1   39   18   18 o   1.9710   0.6063  -0.0002   0.0447  -0.0075   0.0626   0.0074   0.0638   1.9074   0.8414   2.0346   0.8732 -0.1272496 1.212629 
1 1 1   39   19    0 o   1.4466   0.6825  -0.0099   0.0731  -0.0099   0.0731  -0.0099   0.0731   1.4466   0.9653   1.4466   0.9653 0.000000 0.000000 
1 1 1   39   19    1 o   1.8446   0.5904  -0.0399   0.0493  -0.0963   0.0717   0.0104   0.0678   1.5793   0.7615   2.1099   0.9025 -0.5306017 1.180866 
1 1 1   39   19    2 o   2.3511   0.6592   0.0414   0.0464   0.0507   0.0655   0.0321   0.0657   2.4372   0.9426   2.2649   0.9217 0.1723027 1.318390 
1 1 1   39   19    3 o   2.1954   0.6549   0.0176   0.0488   0.0094   0.0648   0.0284   0.0743   2.0627   0.8823   2.3282   0.9679 -0.2655499 1.309709 
1 1 1   39   19    4 o   2.6314   0.6962   0.0638   0.0494   0.0466   0.0657   0.0861   0.0748   2.3993   0.9409   2.8635   1.0263 -0.4642041 1.392322 
1 1 1   39   19    5 o   2.1311   0.6532   0.0013   0.0520  -0.0211   0.0725   0.0250   0.0746   1.9581   0.8813   2.3040   0.9643 -0.3459110 1.306413 
1 1 1   39   19    6 o   2.5614   0.6954   0.0582   0.0502   0.0696   0.0704   0.0465   0.0717   2.6678   0.9906   2.4549   0.9764 0.2128713 1.390884 
1 1 1   39   19    7 o   2.1517   0.6561   0.0070   0.0515  -0.0041   0.0728   0.0182   0.0728   2.0720   0.9110   2.2313   0.9444 -0.1593118 1.312160 
1 1 1   39   19    8 o   2.8647   0.6825   0.0877   0.0481   0.1202   0.0665   0.0520   0.0698   3.2419   0.9596   2.4875   0.9707 0.7543218 1.364959 
1 1 1   39   19    9 o   1.9882   0.6240  -0.0120   0.0495  -0.0234   0.0680   0.0008   0.0721   1.8809   0.8497   2.0956   0.9141 -0.2146797 1.248033 
1 1 1   39   19   10 o   2.9821   0.6891   0.0979   0.0474   0.0827   0.0643   0.1159   0.0700   2.7783   0.9556   3.1859   0.9931 -0.4075532 1.378189 
1 1 1   39   19   11 o   3.9709   0.6053   0.1649   0.0484   0.0931   0.0625   0.2727   0.0766   2.8985   0.9426   5.0433   0.7596 -2.144827 1.210582 
1 1 1   39   19   12 o   3.8919   0.7249   0.1776   0.0569   0.1740   0.0874   0.1803   0.0749   3.8283   1.0895   3.9554   0.9565 -0.1270332 1.449789 
1 1 1   40    1    0 o   14.881   1.1272   2.3121   0.4648   2.3121   0.4648   2.3121   0.4648   14.881   1.5940   14.881   1.5940 0.000000 0.000000 
1 1 1   40    1    1 o   39.535   0.5616   15.720   0.4432   15.848   0.6096   15.576   0.6455   39.713   0.7675   39.357   0.8201 0.3563957 1.123201 
1 1 1   40    1    2 o   38.465   0.5517   14.881   0.4240   15.235   0.5926   14.509   0.6071   38.939   0.7609   37.990   0.7990 0.9492188 1.103328 
1 1 1   40    1    3 o   17.244   0.9827   3.0239   0.3386   2.9535   0.4858   3.0904   0.4722   17.042   1.4253   17.447   1.3532 -0.4048615 1.965334 
1 1 1   40    1    4 o   21.800   0.7931   4.8031   0.3458   4.7834   0.4917   4.8224   0.4863   21.754   1.1302   21.846   1.1131 -0.9195328E-01 1.586290 
1 1 1   40    1    5 o   15.726   1.0508   2.5199   0.3304   2.5881   0.4678   2.4520   0.4667   15.942   1.4672   15.510   1.5047 0.4320383 2.101610 
1 1 1   40    1    6 o   8.5923   1.7133   0.7383   0.3363   1.2701   0.4960   0.2858   0.4576   10.817   2.3583   6.3673   2.4860 4.449807 3.426590 
1 1 1   40    1    7 o   22.961   0.7323   5.3160   0.3360   5.0130   0.4672   5.6406   0.4836   22.281   1.0483   23.641   1.0228 -1.359236 1.464610 
1 1 1   40    1    8 o   17.920   0.9300   3.2609   0.3330   3.4598   0.4753   3.0692   0.4667   18.462   1.2871   17.377   1.3427 1.084799 1.860011 
1 1 1   40    1    9 o   20.136   0.8548   4.0767   0.3429   3.6924   0.4616   4.5498   0.5122   19.086   1.2092   21.186   1.2087 -2.100626 1.709676 
1 1 1   40    1   10 o   38.285   0.5206   14.731   0.3986   14.900   0.5696   14.569   0.5578   38.499   0.7398   38.070   0.7326 0.4285126 1.041192 
1 1 1   40    1   11 o   29.027   0.6466   8.4848   0.3727   8.5962   0.5631   8.3979   0.4972   29.183   0.9648   28.871   0.8611 0.3113232 1.293181 
1 1 1   40    1   12 o   10.021   1.5465   1.0942   0.3013   1.0196   0.4327   1.1645   0.4199   9.6549   2.2755   10.386   2.0949 -0.7314930 3.092980 
1 1 1   40    1   13 o   25.914   0.6322   6.7793   0.3273   6.6749   0.4714   6.8764   0.4548   25.715   0.9167   26.112   0.8708 -0.3970222 1.264328 
1 1 1   40    1   14 o   15.309   1.0254   2.4028   0.3139   2.4360   0.4410   2.3687   0.4468   15.421   1.4299   15.196   1.4701 0.2249651 2.050779 
1 1 1   40    1   15 o   16.493   0.9501   2.7804   0.3133   2.8661   0.4493   2.6992   0.4371   16.741   1.3419   16.245   1.3455 0.4958324 1.900275 
1 1 1   40    1   16 o   15.661   0.9828   2.5214   0.3058   2.8819   0.4362   2.1730   0.4288   16.789   1.2990   14.533   1.4751 2.256430 1.965527 
1 1 1   40    1   17 o   22.372   0.7299   5.0579   0.3251   5.2899   0.4875   4.8721   0.4363   22.820   1.0680   21.923   0.9951 0.8972435 1.459738 
1 1 1   40    1   18 o   8.1412   1.6295   0.7239   0.2813   0.9211   0.4114   0.5506   0.3857   9.0944   2.2670   7.1881   2.3412 1.906336 3.258904 
1 1 1   40    1   19 o   5.8489   1.6987   0.1741   0.3213   0.2744   0.4408   0.0605   0.4691   6.1356   2.4277   5.5622   2.3768 0.5733857 3.397485 
1 1 1   40    1   20 o   13.943   1.0983   2.0261   0.3053   2.1558   0.4260   1.8892   0.4378   14.429   1.4763   13.458   1.6267 0.9708471 2.196675 
1 1 1   40    1   21 o   10.768   1.2841   1.2670   0.2645   1.4603   0.3605   1.0419   0.3891   11.846   1.5216   9.6892   2.0688 2.157160 2.568135 
1 1 1   40    1   22 f   5.6269   1.5506   0.2441   0.2557   0.3426   0.3311   0.0987   0.4024   5.9635   2.1567   5.2903   2.2284 0.6732173 3.101143 
1 1 1   40    1   23 o   4.3836   1.3342   0.0043   0.2133   0.0767   0.3042  -0.0658   0.2992   4.6504   1.9470   4.1168   1.8245 0.5336308 2.668316 
1 1 1   40    1   24 o   8.6947   1.2295   0.8275   0.2062   0.8772   0.2981   0.7818   0.2856   8.9575   1.7255   8.4320   1.7520 0.5254812 2.459027 
1 1 1   40    1   25 f   14.677   0.6783   2.2028   0.1989   2.1798   0.2872   2.2239   0.2757   14.596   0.9838   14.759   0.9340 -0.1633701 1.356523 
1 1 1   40    1   26 o   16.213   0.5870   2.6758   0.1902   2.7488   0.2747   2.6085   0.2637   16.423   0.8364   16.003   0.8239 0.4202824 1.174029 
1 1 1   40    1   27 o   7.9771   1.1332   0.7049   0.1745   0.7471   0.2507   0.6653   0.2432   8.2254   1.5800   7.7288   1.6247 0.4966178 2.266307 
1 1 1   40    1   28 o   10.478   0.8005   1.1508   0.1665   1.0060   0.2375   1.2907   0.2334   9.7948   1.2126   11.161   1.0455 -1.366278 1.601067 
1 1 1   40    1   29 o   7.2423   1.0957   0.5809   0.1576   0.7371   0.2272   0.4360   0.2187   8.3088   1.3674   6.1758   1.7125 2.133038 2.191412 
1 1 1   40    1   30 o   11.885   0.6814   1.4694   0.1615   1.3771   0.2320   1.5562   0.2249   11.501   1.0084   12.268   0.9166 -0.7674618 1.362711 
1 1 1   40    1   31 o   10.861   0.6749   1.2236   0.1463   1.3390   0.2135   1.1215   0.2008   11.348   0.9409   10.374   0.9678 0.9742260 1.349789 
1 1 1   40    1   32 o   3.2724   1.0291  -0.0366   0.1359   0.0119   0.1979  -0.0799   0.1870   3.4959   1.5197   3.0490   1.3882 0.4468975 2.058265 
1 1 1   40    1   33 o   8.8562   0.8409   0.8642   0.1435   0.9438   0.1865   0.7486   0.2248   9.4676   0.9850   8.2449   1.3631 1.222737 1.681772 
1 1 1   40    1   34 o   3.6887   1.0760   0.0825   0.1287   0.0507   0.1758   0.1192   0.1891   3.4696   1.4676   3.9078   1.5739 -0.4382458 2.151976 
1 1 1   40    1   35 o   10.923   0.5665   1.2458   0.1233   1.2876   0.1693   1.1985   0.1800   11.141   0.7596   10.706   0.8407 0.4356222 1.133025 
1 1 1   40    1   36 o   3.1627   0.9751   0.0139   0.1158   0.0242   0.1580   0.0020   0.1702   3.1646   1.3664   3.1609   1.3914 0.3683805E-02 1.950128 
1 1 1   40    1   37 o   5.6944   0.9262   0.3837   0.1099   0.5444   0.1556   0.2238   0.1552   7.0303   1.1069   4.3584   1.4854 2.671893 1.852484 
1 1 1   40    1   38 o   4.5897   1.0052   0.2597   0.1026   0.2919   0.1433   0.2258   0.1469   4.8685   1.3976   4.3108   1.4450 0.5577173 2.010315 
1 1 1   40    1   39 o   8.8795   0.5208   0.8313   0.0921   0.7446   0.1252   0.9338   0.1361   8.3693   0.7481   9.3897   0.7247 -1.020341 1.041554 
1 1 1   40    1   40 o   4.1365   0.9529   0.2173   0.0911   0.2369   0.1182   0.1887   0.1427   4.3606   1.2756   3.9125   1.4159 0.4480746 1.905792 
1 1 1   40    1   41 o   5.5892   0.7525   0.3523   0.0818   0.2947   0.1071   0.4331   0.1268   4.9902   1.1023   6.1882   1.0246 -1.198030 1.504964 
1 1 1   40    1   42 o   2.9250   0.8298   0.0720   0.0738   0.0581   0.1002   0.0885   0.1092   2.7844   1.1362   3.0655   1.2097 -0.2811034 1.659634 
1 1 1   40    1   43 o   2.6890   0.7993   0.0365   0.0734   0.0080   0.1003   0.0693   0.1077   2.4609   1.0758   2.9170   1.1824 -0.4560487 1.598575 
1 1 1   40    1   44 f   5.5880   0.6160   0.3503   0.0658   0.3933   0.0892   0.2992   0.0974   6.0697   0.7352   5.1063   0.9886 0.9633927 1.231986 
1 1 1   40    1   45 o   2.0722   0.6754  -0.0543   0.0654  -0.0891   0.0898  -0.0150   0.0955   1.8652   0.8866   2.2792   1.0190 -0.4140518 1.350716 
1 1 1   40    1   46 o   2.5941   0.7500   0.0463   0.0618   0.0473   0.0850   0.0451   0.0898   2.5808   1.0491   2.6073   1.0721 -0.2645469E-01 1.499957 
1 1 1   40    1   47 o   5.6075   0.4898   0.3339   0.0547   0.3412   0.0743   0.3253   0.0807   5.6920   0.6529   5.5230   0.7304 0.1689253 0.9796674 
1 1 1   40    1   48 o   2.5182   0.7166   0.0453   0.0551   0.0313   0.0740   0.0626   0.0826   2.3489   0.9705   2.6874   1.0547 -0.3384919 1.433265 
1 1 1   40    1   49 o   2.4230   0.6612   0.0468   0.0474   0.0759   0.0637   0.0107   0.0708   2.6952   0.9485   2.1509   0.9215 0.5443289 1.322467 
1 1 1   40    1   50 o   2.5593   0.6906   0.0487   0.0500   0.0146   0.0647   0.0992   0.0788   2.1040   0.8903   3.0147   1.0559 -0.9107018 1.381149 
1 1 1   40    1   51 o   1.9548   0.6009  -0.0065   0.0453   0.0257   0.0624  -0.0426   0.0660   2.1701   0.8929   1.7396   0.8043 0.4305301 1.201735 
1 1 1   40    1   52 f   3.4840   0.7313   0.1337   0.0559   0.0882   0.0732   0.1971   0.0865   2.8774   1.0168   4.0906   1.0513 -1.213151 1.462584 
1 1 1   40    2    0 o   23.282   0.7193   5.4791   0.4717   5.4791   0.4717   5.4791   0.4717   23.282   1.0173   23.282   1.0173 0.000000 0.000000 
1 1 1   40    2    1 o   7.7924   1.7539   0.6381   0.3067   0.5922   0.4179   0.6916   0.4514   7.5326   2.4363   8.0522   2.5236 -0.5195894 3.507726 
1 1 1   40    2    2 o   9.4591   1.6378   0.9799   0.3074   1.0249   0.4238   0.9299   0.4466   9.7066   2.2290   9.2115   2.4002 0.4951639 3.275544 
1 1 1   40    2    3 o   12.863   1.1730   1.7007   0.3016   1.6798   0.4305   1.7209   0.4228   12.779   1.6843   12.946   1.6330 -0.1662521 2.345980 
1 1 1   40    2    4 o   16.711   0.9330   2.8412   0.3117   2.7487   0.4364   2.9376   0.4455   16.432   1.3279   16.991   1.3110 -0.5589981 1.865969 
1 1 1   40    2    5 o   13.862   1.0996   1.9719   0.3037   1.7666   0.4262   2.1837   0.4330   13.112   1.6252   14.611   1.4816 -1.499083 2.199201 
1 1 1   40    2    6 o   20.053   0.8172   4.0749   0.3260   4.1137   0.4876   4.0436   0.4385   20.125   1.2114   19.981   1.0972 0.1445541 1.634428 
1 1 1   40    2    7 f   17.628   0.8761   3.1604   0.3088   3.1177   0.4385   3.2023   0.4351   17.507   1.2524   17.749   1.2256 -0.2422199 1.752287 
1 1 1   40    2    8 f   5.7006   1.5982   0.1407   0.2899   0.4188   0.4086  -0.1410   0.4113   6.6761   2.3977   4.7251   2.1137 1.951007 3.196390 
1 1 1   40    2    9 o   13.467   1.0862   1.8642   0.2924   1.8622   0.4210   1.8660   0.4063   13.453   1.5647   13.480   1.5071 -0.2724361E-01 2.172476 
1 1 1   40    2   10 o   32.697   0.5865   10.782   0.3835   10.694   0.5432   10.869   0.5416   32.563   0.8341   32.830   0.8249 -0.2672195 1.173054 
1 1 1   40    2   11 o   27.793   0.5825   7.7931   0.3237   7.6159   0.4584   7.9692   0.4571   27.475   0.8343   28.111   0.8130 -0.6362286 1.164917 
1 1 1   40    2   12 o   14.332   1.0518   2.1188   0.2993   2.4380   0.4278   1.8126   0.4189   15.419   1.3872   13.246   1.5813 2.172893 2.103559 
1 1 1   40    2   13 o   20.129   0.7667   4.1015   0.3081   3.8029   0.4216   4.4434   0.4512   19.344   1.0897   20.913   1.0787 -1.569061 1.533357 
1 1 1   40    2   14 o   7.1837   1.6747   0.5466   0.2795   0.5885   0.3847   0.4997   0.4069   7.3811   2.3325   6.9862   2.4039 0.3948946 3.349499 
1 1 1   40    2   15 o   22.964   0.7273   5.3459   0.3336   5.7336   0.4820   4.9895   0.4622   23.766   1.0141   22.161   1.0427 1.605263 1.454561 
1 1 1   40    2   16 o   10.722   1.3361   1.2430   0.2771   1.0473   0.3980   1.4271   0.3860   9.7409   2.1026   11.704   1.6493 -1.962662 2.672274 
1 1 1   40    2   17 o   21.018   0.6468   4.4559   0.2712   4.8075   0.4011   4.1596   0.3682   21.776   0.9209   20.259   0.9086 1.516870 1.293677 
1 1 1   40    2   18 o   5.1930   1.4448   0.0834   0.2414   0.4189   0.3575  -0.1979   0.3273   6.4273   2.2491   3.9588   1.8143 2.468523 2.889626 
1 1 1   40    2   19 o   7.1546   1.4087   0.5660   0.2125   0.4371   0.3014   0.6934   0.2997   6.3936   2.0693   7.9156   1.9119 -1.522079 2.817311 
1 1 1   40    2   20 o   4.5303   1.3465   0.0629   0.2070   0.0542   0.2930   0.0716   0.2926   4.4979   1.8984   4.5628   1.9100 -0.6485081E-01 2.692923 
1 1 1   40    2   21 o   19.858   0.6058   3.9891   0.2401   3.7959   0.3268   4.2157   0.3539   19.341   0.8448   20.374   0.8686 -1.033035 1.211676 
1 1 1   40    2   22 o   11.884   0.9147   1.4681   0.2168   1.5118   0.2983   1.4193   0.3155   12.091   1.2335   11.677   1.3511 0.4140520 1.829437 
1 1 1   40    2   23 o   8.3789   1.2867   0.7860   0.2092   0.8145   0.2879   0.7541   0.3046   8.5780   1.7386   8.1797   1.8973 0.3982658 2.573405 
1 1 1   40    2   24 o   6.8231   1.3414   0.5283   0.1896   0.4970   0.2616   0.5630   0.2752   6.6203   1.8846   7.0259   1.9093 -0.4055991 2.682746 
1 1 1   40    2   25 o   16.853   0.5730   2.8968   0.1929   2.7178   0.2701   3.0833   0.2757   16.315   0.8278   17.392   0.7926 -1.077318 1.146054 
1 1 1   40    2   26 o   15.241   0.5938   2.3784   0.1809   2.2714   0.2557   2.4856   0.2559   14.890   0.8585   15.592   0.8205 -0.7022839 1.187532 
1 1 1   40    2   27 o   4.0723   1.1834   0.0471   0.1671  -0.1428   0.2433   0.2165   0.2298   3.3691   1.5524   4.7754   1.7865 -1.406217 2.366761 
1 1 1   40    2   28 o   12.152   0.6916   1.5454   0.1658   1.6223   0.2208   1.4461   0.2510   12.544   0.8803   11.760   1.0670 0.7837572 1.383246 
1 1 1   40    2   29 o   4.6105   1.2222   0.2075   0.1527   0.2233   0.2074   0.1888   0.2256   4.6771   1.7052   4.5440   1.7515 0.1331396 2.444440 
1 1 1   40    2   30 o   10.123   0.8038   1.1009   0.1595   1.1621   0.2101   1.0175   0.2450   10.528   0.9976   9.7178   1.2607 0.8101683 1.607681 
1 1 1   40    2   31 o   13.148   0.5438   1.7743   0.1426   1.6541   0.1935   1.9174   0.2111   12.666   0.7639   13.631   0.7743 -0.9653158 1.087680 
1 1 1   40    2   32 o   6.1896   1.0338   0.4553   0.1314   0.5733   0.1760   0.3065   0.1977   7.2682   1.2105   5.1111   1.6761 2.157157 2.067518 
1 1 1   40    2   33 o   3.8907   1.0804   0.1311   0.1242   0.1702   0.1675   0.0834   0.1851   4.0981   1.5270   3.6834   1.5289 0.4146936 2.160876 
1 1 1   40    2   34 o   5.9725   0.9978   0.4181   0.1169   0.4151   0.1574   0.4218   0.1747   5.9851   1.3473   5.9600   1.4722 0.2508545E-01 1.995677 
1 1 1   40    2   35 o   9.0496   0.6179   0.8767   0.1104   0.9722   0.1512   0.7674   0.1617   9.6329   0.7846   8.4664   0.9548 1.166477 1.235800 
1 1 1   40    2   36 o   6.4172   0.8261   0.4705   0.1019   0.3342   0.1409   0.6197   0.1474   5.2785   1.3337   7.5558   0.9753 -2.277337 1.652238 
1 1 1   40    2   37 o   7.3962   0.6651   0.5974   0.0984   0.6034   0.1391   0.5914   0.1391   7.4367   0.9354   7.3557   0.9458 0.8102989E-01 1.330179 
1 1 1   40    2   38 o   3.1708   0.9178   0.0835   0.0928   0.0647   0.1301   0.1029   0.1325   3.0451   1.2739   3.2965   1.3217 -0.2514098 1.835668 
1 1 1   40    2   39 o   7.8413   0.5244   0.6583   0.0819   0.6725   0.1114   0.6416   0.1206   7.9610   0.6999   7.7217   0.7811 0.2393446 1.048806 
1 1 1   40    2   40 o   2.7638   0.8363   0.0211   0.0823  -0.0266   0.1070   0.0902   0.1289   2.3450   1.0622   3.1827   1.2921 -0.8376977 1.672652 
1 1 1   40    2   41 o   3.7029   0.8542   0.1615   0.0728   0.1335   0.0974   0.1968   0.1094   3.4020   1.1758   4.0037   1.2395 -0.6017051 1.708482 
1 1 1   40    2   42 o   3.6341   0.8121   0.1532   0.0674   0.1114   0.0919   0.2020   0.0992   3.1808   1.1374   4.0874   1.1596 -0.9066679 1.624280 
1 1 1   40    2   43 o   3.4400   0.7996   0.1366   0.0636   0.1189   0.0861   0.1579   0.0942   3.2386   1.1064   3.6414   1.1548 -0.4027328 1.599285 
1 1 1   40    2   44 o   3.3310   0.7839   0.1279   0.0615   0.1430   0.0853   0.1116   0.0887   3.4906   1.0978   3.1715   1.1195 0.3191266 1.567897 
1 1 1   40    2   45 o   2.7259   0.7329   0.0617   0.0572   0.0206   0.0777   0.1104   0.0845   2.3043   0.9752   3.1474   1.0943 -0.8430722 1.465743 
1 1 1   40    2   46 o   2.2549   0.6861   0.0102   0.0563   0.0262   0.0773  -0.0079   0.0823   2.3421   0.9809   2.1678   0.9594 0.1743066 1.372124 
1 1 1   40    2   47 o   2.2907   0.6679   0.0258   0.0507   0.0532   0.0703  -0.0037   0.0730   2.5041   0.9753   2.0773   0.9128 0.4267955 1.335855 
1 1 1   40    2   48 o   1.7292   0.5710  -0.0552   0.0492  -0.0399   0.0675  -0.0727   0.0719   1.7770   0.8184   1.6813   0.7965 0.9568834E-01 1.142048 
1 1 1   40    2   49 o   3.5777   0.6180   0.1504   0.0445   0.1818   0.0585   0.1075   0.0685   4.0722   0.7463   3.0833   0.9851 0.9889221 1.235930 
1 1 1   40    2   50 o   2.1526   0.6051   0.0141   0.0432  -0.0409   0.0602   0.0726   0.0621   1.6556   0.7664   2.6495   0.9365 -0.9939227 1.210156 
1 1 1   40    3    0 o   26.762   0.6047   7.2173   0.4567   7.2173   0.4567   7.2173   0.4567   26.762   0.8552   26.762   0.8552 0.000000 0.000000 
1 1 1   40    3    1 o   27.285   0.6168   7.5353   0.3353   7.7654   0.4589   7.2717   0.4911   27.746   0.8269   26.823   0.9155 0.9225922 1.233671 
1 1 1   40    3    2 o   11.665   1.2242   1.4152   0.2843   1.2547   0.3996   1.5796   0.4045   10.971   1.8211   12.358   1.6366 -1.387147 2.448411 
1 1 1   40    3    3 o   27.643   0.5907   7.7109   0.3265   7.5712   0.4620   7.8504   0.4616   27.390   0.8433   27.896   0.8274 -0.5052776 1.181394 
1 1 1   40    3    4 o   15.361   0.9750   2.4200   0.2990   2.2514   0.4215   2.5909   0.4244   14.810   1.4229   15.913   1.3335 -1.102204 1.950065 
1 1 1   40    3    5 o   12.878   1.1027   1.7131   0.2836   1.6095   0.4007   1.8171   0.4015   12.476   1.6058   13.281   1.5115 -0.8048658 2.205327 
1 1 1   40    3    6 o   15.784   0.9255   2.5486   0.2917   2.3687   0.4089   2.7351   0.4162   15.207   1.3445   16.361   1.2720 -1.154126 1.850910 
1 1 1   40    3    7 o   14.598   1.0852   2.1881   0.3110   2.2594   0.4919   2.1406   0.4014   14.754   1.6671   14.442   1.3899 0.3122206 2.170451 
1 1 1   40    3    8 o   5.2024   1.5436   0.0705   0.2742  -0.0405   0.3878   0.1814   0.3878   4.8319   2.1137   5.5729   2.2500 -0.7410865 3.087109 
1 1 1   40    3    9 o   9.5983   1.4515   1.0073   0.2773   0.6942   0.3913   1.3234   0.3930   7.9335   2.3202   11.263   1.7448 -3.329719 2.903048 
1 1 1   40    3   10 o   29.325   0.5753   8.6760   0.3373   8.4370   0.4695   8.9309   0.4848   28.908   0.8121   29.741   0.8150 -0.8329659 1.150511 
1 1 1   40    3   11 o   17.459   0.8295   3.0983   0.2889   2.9328   0.3924   3.2942   0.4270   16.956   1.1572   17.961   1.1887 -1.004740 1.658977 
1 1 1   40    3   12 o   25.504   0.5960   6.5727   0.3037   6.9710   0.4348   6.1930   0.4245   26.263   0.8277   24.745   0.8577 1.518440 1.191984 
1 1 1   40    3   13 o   28.550   0.5774   8.2188   0.3292   7.9066   0.4497   8.5789   0.4830   27.972   0.8039   29.128   0.8292 -1.155394 1.154898 
1 1 1   40    3   14 o   7.6224   1.5494   0.6439   0.2484   0.6930   0.3633   0.6007   0.3405   7.8743   2.2144   7.3705   2.1676 0.5038137 3.098704 
1 1 1   40    3   15 o   11.130   1.0713   1.2843   0.2378   1.3618   0.3528   1.2198   0.3219   11.429   1.5437   10.832   1.4859 0.5961533 2.142643 
1 1 1   40    3   16 o   8.0510   1.3873   0.7250   0.2238   0.5667   0.3200   0.8768   0.3132   7.1488   2.1006   8.9533   1.8126 -1.804475 2.774548 
1 1 1   40    3   17 o   6.4068   1.4237   0.4350   0.2086   0.5798   0.3001   0.2997   0.2901   7.2149   2.0076   5.5988   2.0193 1.616064 2.847470 
1 1 1   40    3   18 o   12.017   0.8559   1.4853   0.2054   1.6044   0.2965   1.3753   0.2848   12.486   1.1872   11.548   1.2331 0.9385643 1.711772 
1 1 1   40    3   19 o   9.3230   1.0884   0.9334   0.1929   1.2313   0.2797   0.6634   0.2663   10.900   1.2830   7.7463   1.7585 3.153469 2.176803 
1 1 1   40    3   20 o   4.5079   1.3034   0.1097   0.1868   0.1229   0.2632   0.0964   0.2650   4.5593   1.8483   4.4566   1.8384 0.1026921 2.606898 
1 1 1   40    3   21 o   13.241   0.7071   1.7985   0.1871   1.8723   0.2696   1.7299   0.2600   13.503   0.9982   12.978   1.0017 0.5246964 1.414145 
1 1 1   40    3   22 o   21.343   0.4604   4.6117   0.1965   4.5078   0.2763   4.7181   0.2795   21.098   0.6547   21.588   0.6474 -0.4895344 0.9207463 
1 1 1   40    3   23 o   8.4591   1.1645   0.7840   0.1919   0.5656   0.2605   1.0432   0.2838   7.0234   1.8348   9.8949   1.4343 -2.871461 2.328916 
1 1 1   40    3   24 o   4.1162   1.2363   0.0391   0.1816   0.1336   0.2496  -0.0674   0.2648   4.4584   1.8030   3.7740   1.6920 0.6844089 2.472546 
1 1 1   40    3   25 o   8.3330   1.0981   0.7741   0.1760   0.7654   0.2415   0.7840   0.2571   8.3031   1.5102   8.3628   1.5946 -0.5963898E-01 2.196247 
1 1 1   40    3   26 o   4.7870   1.2861   0.2182   0.1693   0.2302   0.2250   0.2025   0.2570   4.8014   1.7733   4.7725   1.8631 0.2892447E-01 2.572128 
1 1 1   40    3   27 f   4.0618   1.1895   0.0903   0.1600   0.1528   0.2166   0.0151   0.2375   4.3101   1.7028   3.8136   1.6613 0.4964731 2.378929 
1 1 1   40    3   28 o   4.5662   1.2236   0.2014   0.1540   0.1633   0.2139   0.2425   0.2219   4.3269   1.6976   4.8054   1.7628 -0.4785323 2.447253 
1 1 1   40    3   29 o   10.177   0.7604   1.0931   0.1499   1.4811   0.2224   0.7699   0.2030   11.898   0.9344   8.4572   1.1999 3.440454 1.520838 
1 1 1   40    3   30 o   5.0764   1.0668   0.2941   0.1307   0.4604   0.1783   0.1012   0.1921   6.3130   1.4433   3.8397   1.5714 2.473308 2.133611 
1 1 1   40    3   31 o   6.6062   1.0107   0.5109   0.1302   0.5612   0.1696   0.4388   0.2031   7.1872   1.1802   6.0252   1.6412 1.162009 2.021486 
1 1 1   40    3   32 o   7.4496   0.8784   0.6274   0.1241   0.6681   0.1624   0.5703   0.1925   7.8983   1.0283   7.0009   1.4243 0.8974738 1.756750 
1 1 1   40    3   33 o   12.080   0.4730   1.4962   0.1138   1.3787   0.1526   1.6434   0.1707   11.555   0.6605   12.605   0.6773 -1.050250 0.9460431 
1 1 1   40    3   34 o   10.303   0.5190   1.1130   0.1065   1.1443   0.1458   1.0770   0.1560   10.483   0.6953   10.124   0.7707 0.3588009 1.038024 
1 1 1   40    3   35 o   2.6497   0.8543  -0.0468   0.1007  -0.0201   0.1388  -0.0765   0.1462   2.7285   1.2242   2.5709   1.1918 0.1576395 1.708500 
1 1 1   40    3   36 o   6.8439   0.7092   0.5213   0.0970   0.5343   0.1408   0.5095   0.1338   6.9148   1.0178   6.7731   0.9878 0.1417232 1.418352 
1 1 1   40    3   37 o   3.2212   0.9260   0.0934   0.0934   0.0823   0.1380   0.1027   0.1269   3.1853   1.3211   3.2570   1.2981 -0.7166481E-01 1.852080 
1 1 1   40    3   38 o   2.8379   0.8297   0.0134   0.0858  -0.1114   0.1203   0.1423   0.1223   2.1463   1.0229   3.5295   1.3067 -1.383225 1.659440 
1 1 1   40    3   39 o   3.4800   0.8731   0.1393   0.0763   0.1260   0.1047   0.1544   0.1115   3.3504   1.2124   3.6096   1.2568 -0.2592075 1.746297 
1 1 1   40    3   40 o   6.3007   0.5703   0.4293   0.0706   0.4302   0.0921   0.4281   0.1100   6.3539   0.7250   6.2476   0.8804 0.1063681 1.140519 
1 1 1   40    3   41 o   3.9376   0.8040   0.1837   0.0668   0.1579   0.0898   0.2157   0.1000   3.6473   1.1222   4.2279   1.1516 -0.5805573 1.607954 
1 1 1   40    3   42 o   4.1486   0.7542   0.2020   0.0630   0.1802   0.0856   0.2276   0.0929   3.9051   1.0664   4.3921   1.0667 -0.4870174 1.508313 
1 1 1   40    3   43 o   3.8693   0.7403   0.1754   0.0586   0.1632   0.0798   0.1896   0.0863   3.7309   1.0340   4.0077   1.0598 -0.2767575 1.480663 
1 1 1   40    3   44 o   2.3146   0.7016   0.0150   0.0580   0.0133   0.0788   0.0171   0.0856   2.2637   0.9708   2.3656   1.0132 -0.1018221 1.403248 
1 1 1   40    3   45 o   3.3106   0.6805   0.1197   0.0516   0.0576   0.0708   0.1902   0.0753   2.5494   0.9813   4.0718   0.9430 -1.522364 1.360988 
1 1 1   40    3   46 o   2.8727   0.6808   0.0787   0.0514   0.0127   0.0718   0.1478   0.0736   2.1777   0.9303   3.5677   0.9943 -1.390017 1.361658 
1 1 1   40    3   47 o   2.8002   0.6697   0.0850   0.0446   0.0862   0.0615   0.0835   0.0647   2.8103   0.9352   2.7900   0.9590 0.2030802E-01 1.339474 
1 1 1   40    3   48 o   4.8283   0.3918   0.2415   0.0376   0.2375   0.0502   0.2467   0.0567   4.7919   0.5238   4.8647   0.5829 -0.7283258E-01 0.7836758 
1 1 1   40    3   49 o   2.2721   0.5953   0.0353   0.0407   0.0859   0.0556  -0.0234   0.0598   2.7899   0.8869   1.7544   0.7943 1.035422 1.190590 
1 1 1   40    4    0 o   26.392   0.5998   7.0242   0.4467   7.0242   0.4467   7.0242   0.4467   26.392   0.8482   26.392   0.8482 0.000000 0.000000 
1 1 1   40    4    1 o   6.1520   1.6240   0.3275   0.2707   0.2334   0.3760   0.4289   0.3901   5.7032   2.2467   6.6008   2.3456 -0.8975630 3.247974 
1 1 1   40    4    2 o   15.845   0.8653   2.5604   0.2738   2.7383   0.3989   2.4018   0.3766   16.365   1.2186   15.324   1.2288 1.041189 1.730585 
1 1 1   40    4    3 o   19.257   0.7458   3.7683   0.2867   4.0854   0.4114   3.4690   0.3998   20.052   1.0259   18.461   1.0828 1.591158 1.491556 
1 1 1   40    4    4 o   13.012   1.0600   1.7597   0.2743   1.5864   0.3932   1.9241   0.3830   12.357   1.5909   13.666   1.4012 -1.309387 2.120024 
1 1 1   40    4    5 o   12.814   1.0729   1.7085   0.2736   1.8479   0.3806   1.5594   0.3935   13.384   1.4219   12.243   1.6071 1.140784 2.145855 
1 1 1   40    4    6 o   11.631   1.1752   1.4361   0.2628   1.1550   0.3684   1.7274   0.3751   10.334   1.8495   12.928   1.4506 -2.594851 2.350461 
1 1 1   40    4    7 o   6.4661   1.5930   0.4202   0.2542   0.3572   0.3581   0.4841   0.3608   6.1546   2.2413   6.7777   2.2644 -0.6230478 3.186037 
1 1 1   40    4    8 o   6.7353   1.6299   0.4683   0.2654   0.4012   0.3701   0.5394   0.3809   6.3884   2.2830   7.0822   2.3269 -0.6938534 3.259838 
1 1 1   40    4    9 o   18.244   0.7425   3.3846   0.2705   3.6573   0.3917   3.1361   0.3740   18.950   1.0335   17.538   1.0663 1.412415 1.484937 
1 1 1   40    4   10 f   14.212   0.8825   2.0740   0.2507   2.1257   0.3631   2.0268   0.3464   14.377   1.2628   14.048   1.2331 0.3293552 1.765041 
1 1 1   40    4   11 o   18.757   0.7167   3.5868   0.2687   3.5228   0.3849   3.6476   0.3753   18.587   1.0355   18.928   0.9913 -0.3415298 1.433465 
1 1 1   40    4   12 o   28.172   0.5112   8.0265   0.2876   7.7022   0.4120   8.3350   0.4018   27.607   0.7462   28.737   0.6990 -1.130041 1.022468 
1 1 1   40    4   13 o   14.643   0.8254   2.2087   0.2405   2.1184   0.3536   2.2864   0.3282   14.342   1.2326   14.945   1.0980 -0.6025572 1.650772 
1 1 1   40    4   14 o   15.281   0.7061   2.3845   0.2156   2.2579   0.3049   2.5110   0.3048   14.867   1.0255   15.696   0.9709 -0.8284864 1.412185 
1 1 1   40    4   15 f   6.8685   1.4820   0.5194   0.2209   0.4676   0.2944   0.5861   0.3341   6.5198   2.0370   7.2172   2.1531 -0.6974230 2.964043 
1 1 1   40    4   16 o   14.880   0.7352   2.2519   0.2178   2.0937   0.2914   2.4521   0.3278   14.300   1.0189   15.461   1.0602 -1.160900 1.470455 
1 1 1   40    4   17 o   4.9816   1.3912   0.1852   0.2056   0.2144   0.2828   0.1526   0.2993   5.0803   1.9603   4.8828   1.9746 0.1974874 2.782384 
1 1 1   40    4   18 o   6.4393   1.4024   0.4681   0.1985   0.4955   0.2686   0.4352   0.2945   6.6170   1.9186   6.2616   2.0460 0.3553977 2.804794 
1 1 1   40    4   19 f   6.9749   1.3355   0.5635   0.1933   0.6530   0.2606   0.4540   0.2881   7.6128   1.7475   6.3370   2.0201 1.275788 2.671094 
1 1 1   40    4   20 o   16.225   0.6039   2.6712   0.1945   2.5229   0.2573   2.8688   0.2972   15.719   0.8186   16.731   0.8881 -1.012253 1.207821 
1 1 1   40    4   21 o   12.896   0.7122   1.7102   0.1825   1.6421   0.2427   1.7989   0.2769   12.621   0.9614   13.171   1.0511 -0.5501919 1.424481 
1 1 1   40    4   22 o   11.444   0.7734   1.3527   0.1761   1.2397   0.2347   1.4982   0.2663   10.910   1.0754   11.978   1.1117 -1.067189 1.546713 
1 1 1   40    4   23 o   14.299   0.6045   2.0978   0.1726   2.0119   0.2363   2.1961   0.2528   13.991   0.8444   14.608   0.8653 -0.6162758 1.209033 
1 1 1   40    4   24 o   5.0249   1.2676   0.2693   0.1617   0.3039   0.2178   0.2267   0.2415   5.2230   1.7592   4.8268   1.8255 0.3961997 2.535250 
1 1 1   40    4   25 o   16.826   0.5047   2.8881   0.1695   2.6399   0.2329   3.1674   0.2471   16.054   0.7254   17.598   0.7019 -1.544336 1.009420 
1 1 1   40    4   26 o   5.9922   1.1753   0.4216   0.1516   0.2819   0.2141   0.5620   0.2147   5.0203   1.7423   6.9642   1.5780 -1.943867 2.350632 
1 1 1   40    4   27 o   7.3576   1.0077   0.6166   0.1439   0.3729   0.1985   0.8867   0.2090   5.6163   1.6560   9.0989   1.1486 -3.482608 2.015344 
1 1 1   40    4   28 o   3.6881   1.0993  -0.0135   0.1501   0.2133   0.2242  -0.1974   0.2020   4.5784   1.7509   2.7978   1.3298 1.780627 2.198651 
1 1 1   40    4   29 o   3.4028   1.0600   0.0002   0.1406  -0.0170   0.2058   0.0152   0.1924   3.3869   1.5058   3.4186   1.4923 -0.3165483E-01 2.119956 
1 1 1   40    4   30 o   8.2490   0.8060   0.7395   0.1327   0.8012   0.1895   0.6802   0.1858   8.6088   1.1009   7.8893   1.1776 0.7194934 1.612040 
1 1 1   40    4   31 o   3.8264   1.0749   0.1189   0.1253   0.0492   0.1721   0.1976   0.1827   3.3833   1.4425   4.2695   1.5939 -0.8861890 2.149755 
1 1 1   40    4   32 o   7.9977   0.6964   0.6913   0.1113   0.7021   0.1612   0.6814   0.1539   8.0472   1.0017   7.9483   0.9678 0.9895086E-01 1.392844 
1 1 1   40    4   33 o   11.717   0.4436   1.4273   0.1037   1.3752   0.1501   1.4749   0.1435   11.494   0.6529   11.939   0.6008 -0.4450188 0.8872995 
1 1 1   40    4   34 o   5.5828   0.9059   0.3795   0.0991   0.3505   0.1430   0.4062   0.1374   5.3224   1.3430   5.8432   1.2163 -0.5208106 1.811893 
1 1 1   40    4   35 o   3.6357   0.9452   0.1402   0.0949   0.2352   0.1392   0.0575   0.1298   4.2805   1.4064   2.9908   1.2631 1.289652 1.890329 
1 1 1   40    4   36 o   2.9342   0.8772   0.0521   0.0887   0.0670   0.1283   0.0386   0.1227   3.0369   1.2676   2.8315   1.2129 0.2053788 1.754423 
1 1 1   40    4   37 o   5.1015   0.8366   0.3118   0.0835   0.3490   0.1251   0.2820   0.1121   5.3723   1.1957   4.8307   1.1704 0.5416489 1.673228 
1 1 1   40    4   38 o   4.3876   0.8237   0.2315   0.0739   0.1951   0.1017   0.2725   0.1078   4.0102   1.1858   4.7650   1.1436 -0.7547517 1.647384 
1 1 1   40    4   39 o   2.5826   0.7579  -0.0058   0.0725  -0.1164   0.1002   0.1160   0.1051   1.8986   0.9117   3.2667   1.2111 -1.368119 1.515859 
1 1 1   40    4   40 o   3.8831   0.8314   0.1864   0.0733   0.2322   0.0959   0.1216   0.1139   4.4239   1.0893   3.3423   1.2563 1.081559 1.662759 
1 1 1   40    4   41 o   2.2282   0.7078  -0.0254   0.0664  -0.0592   0.0919   0.0115   0.0960   2.0179   0.9390   2.4385   1.0593 -0.4206362 1.415574 
1 1 1   40    4   42 o   2.5673   0.7293   0.0169   0.0629  -0.0611   0.0842   0.1154   0.0946   1.9079   0.8920   3.2267   1.1541 -1.318834 1.458693 
1 1 1   40    4   43 o   2.7425   0.6960   0.0478   0.0561  -0.0350   0.0756   0.1493   0.0837   1.9222   0.8772   3.5628   1.0808 -1.640584 1.391959 
1 1 1   40    4   44 o   4.2624   0.6179   0.2033   0.0508   0.1832   0.0691   0.2271   0.0750   4.0223   0.8835   4.5026   0.8642 -0.4802365 1.235867 
1 1 1   40    4   45 o   5.7416   0.3800   0.3376   0.0434   0.2941   0.0581   0.3925   0.0652   5.3249   0.5453   6.1583   0.5293 -0.8334150 0.7599533 
1 1 1   40    4   46 o   2.6405   0.6615   0.0709   0.0447   0.0921   0.0614   0.0470   0.0651   2.8835   0.9340   2.3975   0.9371 0.4860234 1.323091 
1 1 1   40    4   47 o   2.1491   0.6246   0.0163   0.0453  -0.0225   0.0639   0.0553   0.0640   1.8249   0.8241   2.4734   0.9387 -0.6485555 1.249169 
1 1 1   40    4   48 o   1.9339   0.5898   0.0034   0.0412  -0.0007   0.0548   0.0087   0.0625   1.8406   0.7999   2.0272   0.8670 -0.1865938 1.179629 
1 1 1   40    5    0 o   2.9668   1.4175  -0.1074   0.3354  -0.1074   0.3354  -0.1074   0.3354   2.9668   2.0046   2.9668   2.0046 0.000000 0.000000 
1 1 1   40    5    1 o   33.795   0.4557   11.522   0.3077   12.056   0.4325   10.974   0.4377   34.597   0.6251   32.993   0.6634 1.603703 0.9114768 
1 1 1   40    5    2 o   19.357   0.6695   3.7947   0.2583   3.6333   0.3490   3.9904   0.3843   18.911   0.9227   19.802   0.9703 -0.8912029 1.338964 
1 1 1   40    5    3 o   8.6460   1.5447   0.8160   0.2634   0.6922   0.3371   1.0103   0.4223   7.8571   2.1028   9.4350   2.2634 -1.577852 3.089472 
1 1 1   40    5    4 o   6.9522   1.5271   0.5353   0.2542   0.7528   0.3308   0.2222   0.3970   8.2078   2.0252   5.6965   2.2863 2.511379 3.054247 
1 1 1   40    5    5 o   19.002   0.7287   3.7225   0.2717   3.9098   0.3570   3.4650   0.4186   19.617   0.9100   18.387   1.1384 1.230747 1.457404 
1 1 1   40    5    6 o   10.176   1.2840   1.1000   0.2494   0.7181   0.3320   1.5954   0.3780   7.9995   2.0622   12.352   1.5304 -4.352054 2.568035 
1 1 1   40    5    7 o   17.029   0.7554   2.9562   0.2559   2.8787   0.3427   3.0538   0.3847   16.794   1.0202   17.264   1.1142 -0.4696064 1.510760 
1 1 1   40    5    8 o   11.040   1.2261   1.3245   0.2595   1.0842   0.3727   1.5507   0.3615   9.8968   1.9523   12.183   1.4838 -2.286363 2.452146 
1 1 1   40    5    9 o   18.845   0.6736   3.6148   0.2533   3.5630   0.3456   3.6749   0.3723   18.710   0.9235   18.980   0.9808 -0.2701797 1.347183 
1 1 1   40    5   10 o   30.402   0.4725   9.3344   0.2872   9.4906   0.4041   9.1749   0.4083   30.663   0.6589   30.141   0.6774 0.5224228 0.9449439 
1 1 1   40    5   11 o   8.3560   1.3552   0.7973   0.2382   1.1563   0.3296   0.4050   0.3445   10.463   1.5749   6.2487   2.2059 4.214682 2.710432 
1 1 1   40    5   12 o   22.705   0.5225   5.2044   0.2357   5.0725   0.3140   5.3748   0.3568   22.391   0.7011   23.019   0.7750 -0.6277084 1.045078 
1 1 1   40    5   13 o   8.8959   1.1516   0.8671   0.1979   0.9409   0.2668   0.7767   0.2951   9.4635   1.4096   8.3283   1.8216 1.135151 2.303288 
1 1 1   40    5   14 o   16.696   0.6231   2.8373   0.2071   2.7533   0.2783   2.9417   0.3101   16.433   0.8468   16.959   0.9142 -0.5261555 1.246133 
1 1 1   40    5   15 o   4.8558   1.3021   0.1584   0.1954   0.3754   0.2605  -0.1212   0.2956   5.8495   1.9240   3.8621   1.7550 1.987400 2.604195 
1 1 1   40    5   16 f   7.2074   1.2563   0.5698   0.2059   0.2035   0.2878   0.9534   0.2945   4.9981   1.9666   9.4168   1.5639 -4.418702 2.512676 
1 1 1   40    5   17 o   10.207   0.9649   1.1101   0.1958   1.2101   0.2721   1.0028   0.2818   10.725   1.2684   9.6886   1.4545 1.036777 1.929886 
1 1 1   40    5   18 o   5.1725   1.3632   0.2510   0.1934   0.3544   0.2740   0.1485   0.2729   5.6960   1.9715   4.6490   1.8832 1.046926 2.726343 
1 1 1   40    5   19 o   8.3691   1.1267   0.7792   0.1840   0.8552   0.2567   0.6987   0.2640   8.9200   1.4390   7.8181   1.7340 1.101837 2.253339 
1 1 1   40    5   20 o   11.138   0.8038   1.3016   0.1790   1.2537   0.2489   1.3531   0.2576   10.925   1.1390   11.352   1.1345 -0.4270058 1.607633 
1 1 1   40    5   21 o   4.2869   1.2023   0.0774   0.1696  -0.1320   0.2360   0.3012   0.2440   3.3179   1.5288   5.2559   1.8561 -1.937985 2.404673 
1 1 1   40    5   22 o   12.722   0.6711   1.6843   0.1704   1.5488   0.2388   1.8249   0.2433   12.184   0.9798   13.259   0.9173 -1.075540 1.342198 
1 1 1   40    5   23 f   19.258   0.4410   3.7783   0.1698   3.9145   0.2417   3.6454   0.2387   19.605   0.6163   18.911   0.6311 0.6942425 0.8820630 
1 1 1   40    5   24 o   3.7890   1.1137   0.0324   0.1499   0.1991   0.2119  -0.1347   0.2121   4.4990   1.7075   3.0790   1.4304 1.420048 2.227429 
1 1 1   40    5   25 o   9.9217   0.7235   1.0435   0.1430   1.1519   0.2030   0.9366   0.2015   10.462   0.9699   9.3813   1.0738 1.080817 1.447003 
1 1 1   40    5   26 o   3.9043   1.1177   0.1100   0.1373   0.1667   0.1949   0.0541   0.1936   4.1996   1.6259   3.6090   1.5340 0.5905771 2.235310 
1 1 1   40    5   27 o   3.2577   1.0254  -0.0359   0.1388  -0.1448   0.2061   0.0544   0.1877   2.9611   1.3872   3.5542   1.5105 -0.5930946 2.050860 
1 1 1   40    5   28 o   4.7195   1.1496   0.2529   0.1323   0.3268   0.1970   0.1921   0.1785   5.1860   1.6723   4.2529   1.5779 0.9331264 2.299211 
1 1 1   40    5   29 o   3.2067   1.0125  -0.0164   0.1323  -0.0176   0.1982  -0.0154   0.1776   3.2796   1.4671   3.1339   1.3958 0.1456480 2.025025 
1 1 1   40    5   30 o   4.2711   1.0914   0.2088   0.1217   0.1538   0.1756   0.2596   0.1687   3.9228   1.5382   4.6194   1.5487 -0.6965878 2.182785 
1 1 1   40    5   31 o   3.8218   1.0263   0.1372   0.1145   0.2520   0.1662   0.0337   0.1578   4.5062   1.5371   3.1374   1.3604 1.368756 2.052616 
1 1 1   40    5   32 o   5.8109   0.9776   0.4229   0.1124   0.4713   0.1548   0.3691   0.1634   6.2585   1.2808   5.3633   1.4774 0.8952746 1.955273 
1 1 1   40    5   33 o   4.8403   0.9477   0.2991   0.0969   0.2353   0.1394   0.3586   0.1348   4.2871   1.4077   5.3934   1.2692 -1.106241 1.895414 
1 1 1   40    5   34 o   4.2485   0.9349   0.2256   0.0889   0.2697   0.1281   0.1847   0.1235   4.6203   1.3197   3.8767   1.3246 0.7435889 1.869849 
1 1 1   40    5   35 o   3.6249   0.9136   0.1551   0.0838   0.1594   0.1179   0.1508   0.1190   3.6589   1.2905   3.5909   1.2934 0.6797409E-01 1.827160 
1 1 1   40    5   36 o   4.2332   0.8341   0.2194   0.0761   0.2822   0.1058   0.1525   0.1094   4.8749   1.1101   3.5915   1.2452 1.283473 1.668143 
1 1 1   40    5   37 o   2.9299   0.8467   0.0664   0.0795   0.0344   0.1195   0.0920   0.1066   2.7823   1.1945   3.0774   1.2002 -0.2950947 1.693330 
1 1 1   40    5   38 o   3.8318   0.8123   0.1688   0.0717   0.0909   0.0981   0.2584   0.1052   3.0240   1.1575   4.6397   1.1401 -1.615734 1.624678 
1 1 1   40    5   39 o   3.2602   0.8154   0.1177   0.0668   0.0952   0.0926   0.1421   0.0965   3.0363   1.1346   3.4842   1.1714 -0.4478309 1.630821 
1 1 1   40    5   40 o   4.6094   0.7405   0.2518   0.0661   0.2674   0.0861   0.2296   0.1031   4.8622   0.9189   4.3566   1.1615 0.5056152 1.481071 
1 1 1   40    5   41 o   3.4278   0.7597   0.1375   0.0583   0.1523   0.0792   0.1200   0.0863   3.6059   1.0405   3.2497   1.1073 0.3561339 1.519443 
1 1 1   40    5   42 o   2.6775   0.7289   0.0636   0.0560   0.0860   0.0771   0.0385   0.0815   2.8734   1.0405   2.4815   1.0210 0.3919246 1.457776 
1 1 1   40    5   43 o   2.6628   0.7076   0.0674   0.0517   0.0828   0.0698   0.0488   0.0768   2.8036   0.9929   2.5220   1.0085 0.2816241 1.415206 
1 1 1   40    5   44 o   2.3714   0.6589   0.0325   0.0493  -0.0185   0.0697   0.0832   0.0696   1.9357   0.8681   2.8070   0.9914 -0.8712466 1.317753 
1 1 1   40    5   45 o   3.2827   0.5508   0.1199   0.0428   0.2094   0.0588   0.0186   0.0625   4.4570   0.6591   2.1084   0.8826 2.348680 1.101531 
1 1 1   40    5   46 o   2.5477   0.6038   0.0540   0.0413  -0.0041   0.0564   0.1206   0.0605   1.8397   0.8056   3.2557   0.8996 -1.416000 1.207572 
1 1 1   40    5   47 o   2.7233   0.6360   0.0723   0.0425   0.0318   0.0570   0.1233   0.0639   2.1634   0.8669   3.2831   0.9309 -1.119787 1.272098 
1 1 1   40    6    0 o   3.7473   1.6418   0.1437   0.3370   0.1437   0.3370   0.1437   0.3370   3.7473   2.3219   3.7473   2.3219 0.000000 0.000000 
1 1 1   40    6    1 o   7.8367   1.4832   0.7005   0.2371   0.6702   0.3317   0.7321   0.3390   7.6652   2.1018   8.0083   2.0932 -0.3430986 2.966324 
1 1 1   40    6    2 o   17.056   0.6968   2.9744   0.2373   2.9915   0.3456   2.9592   0.3265   17.092   1.0110   17.020   0.9591 0.7237434E-01 1.393546 
1 1 1   40    6    3 f   17.272   0.7692   3.0736   0.2648   2.7876   0.3745   3.3593   0.3744   16.444   1.1388   18.100   1.0343 -1.655268 1.538410 
1 1 1   40    6    4 o   6.6848   1.5621   0.4871   0.2465   0.6147   0.3543   0.3674   0.3432   7.3261   2.2235   6.0436   2.1947 1.282543 3.124262 
1 1 1   40    6    5 o   15.993   0.8020   2.6505   0.2549   2.7697   0.3472   2.5110   0.3755   16.417   1.0575   15.568   1.2059 0.8483524 1.603916 
1 1 1   40    6    6 o   14.807   0.8608   2.2716   0.2545   2.0957   0.3532   2.4617   0.3670   14.199   1.2436   15.414   1.1906 -1.214492 1.721658 
1 1 1   40    6    7 o   3.6590   1.2188  -0.3191   0.2342  -0.1855   0.3236  -0.4659   0.3392   3.9032   1.7952   3.4148   1.6489 0.4883759 2.437551 
1 1 1   40    6    8 o   8.6481   1.3444   0.8518   0.2251   0.8872   0.3004   0.8064   0.3401   8.9340   1.7431   8.3621   2.0472 0.5719776 2.688798 
1 1 1   40    6    9 o   9.3643   1.2826   0.9818   0.2315   0.9472   0.3207   1.0193   0.3345   9.1916   1.8088   9.5371   1.8188 -0.3455009 2.565128 
1 1 1   40    6   10 o   12.555   0.8648   1.6495   0.2154   1.6774   0.2887   1.6144   0.3235   12.712   1.1355   12.398   1.3046 0.3135557 1.729568 
1 1 1   40    6   11 o   12.441   0.8507   1.6316   0.2092   1.8560   0.2908   1.3912   0.3011   13.384   1.0865   11.497   1.3093 1.886416 1.701386 
1 1 1   40    6   12 o   7.0851   1.4091   0.5809   0.2060   0.5662   0.2696   0.6015   0.3194   7.0120   1.8825   7.1582   2.0972 -0.1462574 2.818168 
1 1 1   40    6   13 o   8.3476   1.1580   0.7789   0.1884   0.9520   0.2656   0.6034   0.2674   9.4551   1.4044   7.2401   1.8416 2.214942 2.316004 
1 1 1   40    6   14 o   11.399   0.8319   1.3618   0.1895   1.4026   0.2661   1.3199   0.2700   11.584   1.1484   11.214   1.2039 0.3706179 1.663743 
1 1 1   40    6   15 o   5.9466   1.2939   0.3887   0.1802   0.2026   0.2518   0.5840   0.2579   4.7898   1.8495   7.1034   1.8099 -2.313570 2.587743 
1 1 1   40    6   16 o   5.8607   1.3076   0.3906   0.1748   0.4850   0.2473   0.2964   0.2470   6.4524   1.8312   5.2690   1.8671 1.183323 2.615186 
1 1 1   40    6   17 o   4.5474   1.2714   0.1696   0.1711   0.1553   0.2426   0.1838   0.2412   4.4807   1.7918   4.6141   1.8043 -0.1334662 2.542839 
1 1 1   40    6   18 o   16.888   0.5235   2.9216   0.1767   2.9945   0.2472   2.8455   0.2526   17.113   0.7222   16.663   0.7580 0.4497910 1.046994 
1 1 1   40    6   19 o   10.796   0.7572   1.2262   0.1630   1.1080   0.2273   1.3514   0.2339   10.241   1.1098   11.352   1.0302 -1.111351 1.514309 
1 1 1   40    6   20 o   6.3694   1.2099   0.4806   0.1578   0.5136   0.2211   0.4463   0.2253   6.6102   1.6704   6.1287   1.7508 0.4815254 2.419822 
1 1 1   40    6   21 o   8.7390   0.9003   0.8439   0.1503   1.0154   0.2119   0.6702   0.2132   9.7842   1.0826   7.6937   1.4387 2.090423 1.800574 
1 1 1   40    6   22 o   4.6312   1.1727   0.2120   0.1473   0.3556   0.2084   0.0689   0.2081   5.4700   1.7149   3.7924   1.6001 1.677617 2.345427 
1 1 1   40    6   23 o   7.5628   0.9581   0.6405   0.1416   0.5887   0.1985   0.6942   0.2020   7.1599   1.4371   7.9658   1.2676 -0.8058958 1.916283 
1 1 1   40    6   24 o   3.4751   1.0542   0.0174   0.1359  -0.0797   0.1915   0.1161   0.1930   3.0506   1.3938   3.8996   1.5820 -0.8489938 2.108434 
1 1 1   40    6   25 o   7.4904   0.8932   0.6278   0.1302   0.6898   0.1835   0.5651   0.1847   7.9654   1.1521   7.0154   1.3653 0.9499812 1.786423 
1 1 1   40    6   26 o   4.3669   1.1129   0.2119   0.1250   0.2419   0.1754   0.1809   0.1781   4.5680   1.5778   4.1658   1.5699 0.4021831 2.225774 
1 1 1   40    6   27 o   8.6512   0.7804   0.8408   0.1296   0.7137   0.2028   0.9286   0.1685   7.9583   1.2739   9.3442   0.9017 -1.385870 1.560705 
1 1 1   40    6   28 o   3.0254   0.9438  -0.0085   0.1141  -0.0785   0.1614   0.0614   0.1614   2.7257   1.2591   3.3251   1.4064 -0.5994678 1.887657 
1 1 1   40    6   29 o   4.3681   1.0849   0.2308   0.1176   0.2789   0.1747   0.1910   0.1590   4.6816   1.5756   4.0547   1.4919 0.6268520 2.169889 
1 1 1   40    6   30 f   3.9584   1.0628   0.1832   0.1161   0.1808   0.1618   0.1859   0.1667   3.9375   1.4928   3.9792   1.5133 -0.4165864E-01 2.125686 
1 1 1   40    6   31 o   6.1074   0.9043   0.4580   0.1070   0.5207   0.1538   0.3992   0.1490   6.5818   1.2142   5.6330   1.3405 0.9488082 1.808605 
1 1 1   40    6   32 o   2.6102   0.8464  -0.0647   0.1031  -0.1584   0.1451   0.0308   0.1465   2.2558   1.0866   2.9646   1.2980 -0.7087896 1.692806 
1 1 1   40    6   33 o   10.202   0.4746   1.0979   0.0967   1.0355   0.1344   1.1650   0.1393   9.8953   0.6792   10.509   0.6630 -0.6139259 0.9491345 
1 1 1   40    6   34 o   2.5325   0.8142  -0.0465   0.0927   0.0295   0.1300  -0.1251   0.1322   2.8377   1.2325   2.2274   1.0642 0.6103098 1.628310 
1 1 1   40    6   35 o   2.7796   0.8317   0.0424   0.0799   0.0499   0.1115   0.0345   0.1146   2.8148   1.1786   2.7444   1.1737 0.7048035E-01 1.663363 
1 1 1   40    6   36 o   4.0037   0.8750   0.1967   0.0771   0.2006   0.1064   0.1924   0.1118   4.0502   1.2167   3.9571   1.2578 0.9315014E-01 1.750003 
1 1 1   40    6   37 o   5.0544   0.7955   0.3005   0.0776   0.3308   0.1197   0.2785   0.1020   5.2450   1.1709   4.8637   1.0772 0.3812652 1.591005 
1 1 1   40    6   38 f   2.4581   0.7601   0.0076   0.0703   0.0024   0.0938   0.0143   0.1063   2.3611   1.0362   2.5552   1.1124 -0.1941125 1.520196 
1 1 1   40    6   39 o   4.0684   0.7643   0.1948   0.0633   0.1708   0.0861   0.2231   0.0935   3.7976   1.0813   4.3393   1.0805 -0.5417099 1.528628 
1 1 1   40    6   40 o   3.0002   0.7672   0.0942   0.0613   0.1274   0.0817   0.0517   0.0925   3.3223   1.0778   2.6782   1.0923 0.6441023 1.534492 
1 1 1   40    6   41 o   1.8839   0.6191  -0.0562   0.0568  -0.0318   0.0782  -0.0834   0.0827   1.9760   0.8992   1.7917   0.8513 0.1843156 1.238275 
1 1 1   40    6   42 o   3.1695   0.7146   0.1146   0.0511   0.1203   0.0690   0.1077   0.0760   3.2402   0.9809   3.0987   1.0395 0.1415124 1.429254 
1 1 1   40    6   43 o   2.1650   0.6491   0.0156   0.0487   0.0184   0.0665   0.0123   0.0717   2.1568   0.9069   2.1732   0.9290 -0.1634288E-01 1.298226 
1 1 1   40    6   44 o   2.9244   0.6643   0.0954   0.0441   0.1006   0.0593   0.0890   0.0659   2.9899   0.9101   2.8589   0.9680 0.1309621 1.328631 
1 1 1   40    6   45 o   2.2880   0.6281   0.0375   0.0424   0.0108   0.0582   0.0676   0.0617   1.9857   0.8426   2.5903   0.9317 -0.6045169 1.256171 
1 1 1   40    7    0 o   19.838   0.5542   3.9914   0.3099   3.9914   0.3099   3.9914   0.3099   19.838   0.7837   19.838   0.7837 0.000000 0.000000 
1 1 1   40    7    1 o   15.183   0.7260   2.3845   0.2202   2.4854   0.3089   2.2803   0.3139   15.525   0.9950   14.842   1.0575 0.6832600 1.452034 
1 1 1   40    7    2 o   22.286   0.5243   5.0523   0.2336   5.0237   0.3263   5.0825   0.3346   22.225   0.7341   22.347   0.7487 -0.1221733 1.048562 
1 1 1   40    7    3 o   8.9403   1.2710   0.9052   0.2216   0.9885   0.2994   0.8041   0.3297   9.5768   1.5629   8.3037   2.0049 1.273122 2.542100 
1 1 1   40    7    4 o   4.2952   1.2961   0.0316   0.2005  -0.0784   0.2801   0.1472   0.2872   3.8588   1.7347   4.7316   1.9262 -0.8727551 2.592213 
1 1 1   40    7    5 f   5.1152   1.3604   0.1819   0.2110   0.4489   0.2964  -0.0921   0.3003   6.2752   2.0525   3.9552   1.7861 2.320069 2.720877 
1 1 1   40    7    6 f   11.711   0.9220   1.4508   0.2149   1.2837   0.3018   1.6227   0.3061   10.992   1.3728   12.430   1.2313 -1.438414 1.844088 
1 1 1   40    7    7 o   6.6616   1.3818   0.5154   0.1967   0.5734   0.2789   0.4580   0.2775   7.0171   1.9288   6.3062   1.9792 0.7109160 2.763576 
1 1 1   40    7    8 o   7.5436   1.2754   0.6627   0.1939   0.4677   0.2767   0.8510   0.2718   6.3560   1.9725   8.7311   1.6175 -2.375060 2.550889 
1 1 1   40    7    9 o   5.2743   1.3482   0.2730   0.1900   0.1331   0.2704   0.4092   0.2669   4.5572   1.8645   5.9913   1.9478 -1.434138 2.696330 
1 1 1   40    7   10 o   9.5029   1.0330   0.9856   0.1896   0.8200   0.2644   1.1606   0.2719   8.5530   1.6051   10.453   1.3008 -1.899731 2.066031 
1 1 1   40    7   11 o   9.6081   0.9962   1.0235   0.1815   1.2021   0.2483   0.8185   0.2660   10.692   1.1612   8.5244   1.6190 2.167401 1.992369 
1 1 1   40    7   12 o   7.3241   1.2262   0.6255   0.1771   0.6878   0.2423   0.5540   0.2596   7.7870   1.6103   6.8612   1.8496 0.9258251 2.452387 
1 1 1   40    7   13 o   4.3006   1.2452   0.1000   0.1790   0.2248   0.2378  -0.0633   0.2720   4.8085   1.8134   3.7926   1.7070 1.015849 2.490440 
1 1 1   40    7   14 o   15.346   0.5768   2.4275   0.1762   2.4657   0.2388   2.3818   0.2609   15.502   0.7702   15.189   0.8589 0.3127136 1.153656 
1 1 1   40    7   15 o   9.1369   0.9012   0.8938   0.1643   0.8194   0.2253   0.9784   0.2403   8.7239   1.2910   9.5500   1.2579 -0.8261118 1.802489 
1 1 1   40    7   16 o   10.424   0.7882   1.1455   0.1637   1.0183   0.2235   1.2929   0.2405   9.7877   1.1415   11.059   1.0871 -1.271730 1.576361 
1 1 1   40    7   17 o   5.8764   1.2393   0.4102   0.1564   0.3945   0.2152   0.4277   0.2276   5.7704   1.7293   5.9823   1.7756 -0.2118359 2.478576 
1 1 1   40    7   18 o   8.1528   0.9244   0.7237   0.1506   0.6888   0.2070   0.7628   0.2193   7.9474   1.3025   8.3582   1.3121 -0.4108291 1.848857 
1 1 1   40    7   19 o   6.0563   1.1318   0.4338   0.1398   0.3843   0.1951   0.4859   0.2003   5.6872   1.6305   6.4254   1.5701 -0.7382035 2.263557 
1 1 1   40    7   20 o   9.2112   0.7351   0.9037   0.1352   0.9253   0.1877   0.8803   0.1950   9.3445   1.0041   9.0778   1.0739 0.2667007 1.470225 
1 1 1   40    7   21 o   3.5480   1.0569   0.0517   0.1298  -0.0104   0.1809   0.1176   0.1863   3.2242   1.4251   3.8719   1.5612 -0.6477082 2.113814 
1 1 1   40    7   22 o   7.1604   0.9030   0.5770   0.1251   0.4730   0.1759   0.6835   0.1780   6.3727   1.4169   7.9480   1.1197 -1.575302 1.805967 
1 1 1   40    7   23 o   6.1037   1.0132   0.4407   0.1218   0.4730   0.1695   0.4062   0.1751   6.3796   1.3676   5.8279   1.4952 0.5517273 2.026334 
1 1 1   40    7   24 o   9.2196   0.6347   0.9063   0.1160   1.0348   0.1638   0.7771   0.1643   9.9193   0.8258   8.5199   0.9641 1.399429 1.269456 
1 1 1   40    7   25 f   6.4113   0.8904   0.4720   0.1118   0.5555   0.1609   0.3939   0.1555   7.0802   1.1362   5.7425   1.3713 1.337697 1.780830 
1 1 1   40    7   26 o   6.7190   0.9174   0.5524   0.1178   0.3797   0.1759   0.6928   0.1586   5.4743   1.5411   7.9638   0.9956 -2.489541 1.834761 
1 1 1   40    7   27 o   2.9966   0.9338   0.0138   0.1090   0.0074   0.1545   0.0202   0.1538   2.9698   1.3143   3.0233   1.3267 -0.5356383E-01 1.867503 
1 1 1   40    7   28 o   7.7931   0.6588   0.6685   0.1026   0.6407   0.1455   0.6961   0.1447   7.6135   0.9553   7.9728   0.9074 -0.3592606 1.317615 
1 1 1   40    7   29 o   3.0416   0.9323   0.0447   0.1045   0.0505   0.1407   0.0375   0.1560   3.0232   1.2970   3.0599   1.3396 -0.3665996E-01 1.864607 
1 1 1   40    7   30 o   3.0880   0.9255   0.0557   0.0997   0.1084   0.1480   0.0119   0.1349   3.3877   1.3816   2.7883   1.2318 0.5993803 1.850949 
1 1 1   40    7   31 o   3.3981   0.9296   0.1152   0.0934   0.0507   0.1328   0.1782   0.1313   2.9719   1.2671   3.8242   1.3607 -0.8522394 1.859298 
1 1 1   40    7   32 o   3.2295   0.8920   0.0901   0.0880   0.0132   0.1230   0.1708   0.1260   2.6982   1.1854   3.7607   1.3331 -1.062488 1.783940 
1 1 1   40    7   33 o   4.5069   0.9650   0.2378   0.0935   0.1667   0.1167   0.3655   0.1563   3.7209   1.2864   5.2929   1.4389 -1.571931 1.930082 
1 1 1   40    7   34 o   3.8207   0.9281   0.1773   0.0868   0.2119   0.1212   0.1409   0.1244   4.1178   1.3098   3.5235   1.3151 0.5943384 1.856133 
1 1 1   40    7   35 f   3.8955   0.8641   0.1801   0.0806   0.2667   0.1136   0.0919   0.1145   4.6711   1.2072   3.1200   1.2365 1.551164 1.728118 
1 1 1   40    7   36 o   4.1971   0.8485   0.2154   0.0751   0.1966   0.1069   0.2337   0.1054   4.0081   1.2224   4.3861   1.1771 -0.3780375 1.696952 
1 1 1   40    7   37 o   3.4295   0.8223   0.1351   0.0681   0.1045   0.0955   0.1667   0.0970   3.1304   1.1555   3.7286   1.1702 -0.5981696 1.644542 
1 1 1   40    7   38 o   2.7808   0.7603   0.0591   0.0631   0.0063   0.0863   0.1196   0.0924   2.3031   1.0025   3.2585   1.1433 -0.9553974 1.520585 
1 1 1   40    7   39 o   2.8607   0.7425   0.0812   0.0575   0.1141   0.0793   0.0445   0.0836   3.1746   1.0613   2.5468   1.0387 0.6278327 1.485003 
1 1 1   40    7   40 o   2.2863   0.6808   0.0144   0.0552   0.0542   0.0755  -0.0314   0.0809   2.5582   1.0072   2.0143   0.9161 0.5439193 1.361515 
1 1 1   40    7   41 o   3.1133   0.7058   0.1076   0.0507   0.0794   0.0701   0.1387   0.0734   2.7687   0.9930   3.4578   1.0033 -0.6891632 1.411581 
1 1 1   40    7   42 o   2.6173   0.6820   0.0577   0.0491   0.0181   0.0658   0.1072   0.0736   2.1463   0.9025   3.0884   1.0228 -0.9420910 1.364031 
1 1 1   40    7   43 o   2.0456   0.6175   0.0076   0.0454   0.0268   0.0616  -0.0152   0.0672   2.1703   0.8893   1.9208   0.8569 0.2495295 1.234951 
1 1 1   40    7   44 o   2.6108   0.6408   0.0713   0.0409   0.0755   0.0546   0.0659   0.0617   2.6498   0.8811   2.5717   0.9308 0.7817030E-01 1.281637 
1 1 1   40    8    0 o   6.6692   1.7148   0.6354   0.2966   0.6354   0.2966   0.6354   0.2966   6.6692   2.4251   6.6692   2.4251 0.000000 0.000000 
1 1 1   40    8    1 o   4.8605   1.3610   0.1733   0.2061   0.0049   0.2956   0.3326   0.2874   4.1800   1.8368   5.5409   2.0087 -1.360988 2.721944 
1 1 1   40    8    2 o   13.761   0.7344   1.9772   0.2019   2.0102   0.2800   1.9416   0.2913   13.897   1.0074   13.625   1.0690 0.2728138 1.468861 
1 1 1   40    8    3 o   9.2614   1.0485   0.9458   0.1871   0.9581   0.2472   0.9292   0.2863   9.4664   1.3056   9.0564   1.6410 0.4100399 2.097043 
1 1 1   40    8    4 o   4.9407   1.3163   0.2399   0.1770   0.2392   0.2429   0.2406   0.2585   4.9110   1.8369   4.9703   1.8859 -0.5931139E-01 2.632634 
1 1 1   40    8    5 o   7.3899   1.1715   0.6278   0.1690   0.6127   0.2396   0.6428   0.2383   7.2890   1.6776   7.4908   1.6356 -0.2017570 2.342995 
1 1 1   40    8    6 o   9.5582   0.8954   0.9758   0.1711   0.9333   0.2400   1.0197   0.2439   9.3374   1.2851   9.7791   1.2471 -0.4416828 1.790758 
1 1 1   40    8    7 o   12.173   0.6937   1.5463   0.1686   1.6044   0.2351   1.4847   0.2420   12.427   0.9458   11.920   1.0151 0.5066042 1.387436 
1 1 1   40    8    8 o   3.3737   1.0877  -0.0960   0.1629  -0.0670   0.2278  -0.1263   0.2330   3.4470   1.5562   3.3003   1.5202 0.1466970 2.175481 
1 1 1   40    8    9 o   4.4979   1.2190   0.1625   0.1652   0.3088   0.2246  -0.0102   0.2439   5.2372   1.7867   3.7585   1.6589 1.478606 2.438071 
1 1 1   40    8   10 o   11.893   0.7127   1.4814   0.1694   1.5088   0.2455   1.4565   0.2339   11.989   1.0239   11.797   0.9916 0.1923351 1.425339 
1 1 1   40    8   11 o   10.590   0.7703   1.1864   0.1631   1.1625   0.2290   1.2111   0.2325   10.480   1.0923   10.700   1.0865 -0.2199650 1.540697 
1 1 1   40    8   12 o   5.8398   1.2481   0.4058   0.1581   0.4238   0.2250   0.3882   0.2221   5.9612   1.7644   5.7183   1.7658 0.2429023 2.496231 
1 1 1   40    8   13 o   13.136   0.6316   1.8068   0.1649   1.9170   0.2262   1.6817   0.2410   13.601   0.8315   12.671   0.9510 0.9303885 1.263203 
1 1 1   40    8   14 o   5.4564   1.2166   0.3504   0.1505   0.4250   0.2151   0.2787   0.2107   5.9527   1.7135   4.9602   1.7275 0.9925179 2.433161 
1 1 1   40    8   15 o   7.8053   0.9544   0.6792   0.1461   0.6747   0.2070   0.6837   0.2062   7.7150   1.3924   7.8955   1.3057 -0.1805277 1.908820 
1 1 1   40    8   16 o   12.067   0.6055   1.5246   0.1454   1.3693   0.2070   1.6760   0.2043   11.428   0.9055   12.706   0.8042 -1.277430 1.211070 
1 1 1   40    8   17 o   5.7967   1.1455   0.4041   0.1381   0.3815   0.1963   0.4263   0.1944   5.6281   1.6424   5.9653   1.5971 -0.3371563 2.290944 
1 1 1   40    8   18 o   5.7070   1.1462   0.3940   0.1375   0.4312   0.1942   0.3566   0.1946   5.9847   1.5934   5.4293   1.6482 0.5553770 2.292439 
1 1 1   40    8   19 o   3.3300   1.0265   0.0144   0.1295   0.0489   0.1781  -0.0242   0.1887   3.4482   1.4687   3.2119   1.4345 0.2363248 2.053030 
1 1 1   40    8   20 o   4.7204   1.1283   0.2632   0.1266   0.2518   0.1763   0.2753   0.1820   4.6359   1.5828   4.8050   1.6084 -0.1691160 2.256618 
1 1 1   40    8   21 o   6.4367   0.9785   0.4866   0.1225   0.4019   0.1688   0.5807   0.1781   5.7782   1.4595   7.0951   1.3036 -1.316862 1.956966 
1 1 1   40    8   22 o   8.7561   0.6603   0.8232   0.1156   0.8380   0.1629   0.8081   0.1641   8.8439   0.9208   8.6682   0.9466 0.1756859 1.320595 
1 1 1   40    8   23 o   6.7559   0.8405   0.5212   0.1112   0.5048   0.1579   0.5374   0.1565   6.5783   1.2456   6.9335   1.1288 -0.3552613 1.681028 
1 1 1   40    8   24 o   3.4166   0.9841   0.0959   0.1071   0.0543   0.1530   0.1358   0.1499   3.1888   1.3599   3.6444   1.4229 -0.4555748 1.968251 
1 1 1   40    8   25 o   3.4279   0.9839   0.0923   0.1079   0.1778   0.1598   0.0205   0.1463   3.9085   1.4828   2.9473   1.2937 0.9612153 1.967865 
1 1 1   40    8   26 o   6.9598   0.7107   0.5444   0.0989   0.5716   0.1416   0.5186   0.1381   7.1396   0.9914   6.7799   1.0187 0.3597116 1.421460 
1 1 1   40    8   27 o   6.9003   0.6680   0.5319   0.0915   0.4879   0.1331   0.5713   0.1260   6.5773   1.0121   7.2234   0.8721 -0.6460724 1.336027 
1 1 1   40    8   28 o   7.0929   0.6434   0.5598   0.0899   0.6516   0.1259   0.4643   0.1284   7.7600   0.8111   6.4259   0.9990 1.334083 1.286821 
1 1 1   40    8   29 f   7.4135   0.5405   0.5904   0.0799   0.5457   0.1131   0.6351   0.1129   7.1116   0.7953   7.7154   0.7320 -0.6037130 1.080905 
1 1 1   40    8   30 o   4.6844   0.8134   0.2641   0.0763   0.2175   0.1067   0.3130   0.1093   4.2166   1.2045   5.1521   1.0935 -0.9355073 1.626791 
1 1 1   40    8   31 o   2.1966   0.7241  -0.0738   0.0780  -0.0299   0.1135  -0.1132   0.1074   2.3963   1.0885   1.9969   0.9553 0.3994393 1.448221 
1 1 1   40    8   32 f   2.4799   0.7689   0.0012   0.0740  -0.0327   0.1040   0.0360   0.1053   2.2834   1.0384   2.6764   1.1343 -0.3930628 1.537829 
1 1 1   40    8   33 o   6.4202   0.5629   0.4465   0.0718   0.4674   0.0981   0.4224   0.1055   6.6134   0.7419   6.2270   0.8467 0.3864298 1.125757 
1 1 1   40    8   34 o   5.5236   0.6141   0.3341   0.0677   0.3423   0.0942   0.3253   0.0975   5.6095   0.8398   5.4376   0.8961 0.1718721 1.228127 
1 1 1   40    8   35 o   2.1593   0.7002  -0.0431   0.0685  -0.0430   0.0909  -0.0432   0.1041   2.0821   0.9551   2.2365   1.0243 -0.1543856 1.400458 
1 1 1   40    8   36 o   2.8887   0.7724   0.0761   0.0638   0.0280   0.0910   0.1226   0.0895   2.4953   1.0559   3.2821   1.1276 -0.7867451 1.544831 
1 1 1   40    8   37 o   2.7476   0.7700   0.0620   0.0640   0.0325   0.0939   0.0877   0.0874   2.5530   1.0758   2.9423   1.1018 -0.3893521 1.539903 
1 1 1   40    8   38 o   3.2220   0.7554   0.1183   0.0567   0.1168   0.0830   0.1195   0.0776   3.2112   1.0859   3.2328   1.0502 -0.2162194E-01 1.510700 
1 1 1   40    8   39 o   2.0955   0.6475  -0.0059   0.0520  -0.0313   0.0706   0.0239   0.0767   1.8724   0.8527   2.3186   0.9745 -0.4462106 1.294918 
1 1 1   40    8   40 o   4.9066   0.4362   0.2505   0.0426   0.2179   0.0579   0.2889   0.0628   4.5541   0.6361   5.2590   0.5970 -0.7048869 0.8723838 
1 1 1   40    8   41 o   2.1357   0.6262   0.0215   0.0442   0.0351   0.0609   0.0062   0.0642   2.2402   0.8968   2.0311   0.8741 0.2091308 1.252338 
1 1 1   40    8   42 o   2.3366   0.6317   0.0471   0.0412   0.0451   0.0570   0.0494   0.0597   2.3006   0.8819   2.3726   0.9046 -0.7195830E-01 1.263360 
1 1 1   40    9    0 o   2.8852   1.3241   0.0389   0.2496   0.0389   0.2496   0.0389   0.2496   2.8852   1.8726   2.8852   1.8726 0.000000 0.000000 
1 1 1   40    9    1 o   3.9098   1.1523  -0.0102   0.1694   0.2476   0.2370  -0.2796   0.2423   4.8608   1.8151   2.9588   1.4200 1.902021 2.304613 
1 1 1   40    9    2 o   5.3501   1.2869   0.3324   0.1649   0.3216   0.2347   0.3429   0.2318   5.2850   1.8250   5.4152   1.8150 -0.1301751 2.573848 
1 1 1   40    9    3 o   11.194   0.7979   1.3219   0.1777   1.2069   0.2366   1.4706   0.2690   10.652   1.1107   11.736   1.1459 -1.083460 1.595846 
1 1 1   40    9    4 o   4.1951   1.2130   0.1219   0.1625   0.1783   0.2330   0.0685   0.2268   4.4688   1.7661   3.9214   1.6634 0.5474207 2.426076 
1 1 1   40    9    5 o   4.4689   1.2396   0.1825   0.1621   0.1335   0.2489   0.2186   0.2136   4.3241   1.7823   4.6136   1.7233 -0.2894993 2.479146 
1 1 1   40    9    6 o   7.1054   1.0822   0.5844   0.1493   0.5717   0.2092   0.5976   0.2132   7.0239   1.5320   7.1869   1.5288 -0.1629891 2.164337 
1 1 1   40    9    7 o   11.610   0.6401   1.4104   0.1483   1.4529   0.2053   1.3640   0.2144   11.812   0.8692   11.407   0.9399 0.4051189 1.280196 
1 1 1   40    9    8 o   4.9625   1.2026   0.2664   0.1480   0.1613   0.2001   0.3933   0.2199   4.2127   1.6442   5.7123   1.7554 -1.499605 2.405225 
1 1 1   40    9    9 o   9.0919   0.8013   0.8876   0.1456   0.9031   0.2038   0.8715   0.2082   9.1860   1.1093   8.9979   1.1567 0.1881065 1.602666 
1 1 1   40    9   10 o   8.3226   0.8407   0.7487   0.1396   0.6868   0.1937   0.8157   0.2016   7.9492   1.2181   8.6960   1.1590 -0.7468128 1.681354 
1 1 1   40    9   11 o   4.4003   1.1109   0.1624   0.1422  -0.0488   0.2017   0.3712   0.2005   3.2459   1.4649   5.5547   1.6704 -2.308881 2.221756 
1 1 1   40    9   12 o   4.5434   1.1544   0.2272   0.1340   0.2327   0.1885   0.2216   0.1904   4.5771   1.6301   4.5098   1.6351 0.6731939E-01 2.308800 
1 1 1   40    9   13 o   7.9627   0.8206   0.6888   0.1305   0.6474   0.1844   0.7303   0.1846   7.7030   1.1970   8.2224   1.1228 -0.5194201 1.641161 
1 1 1   40    9   14 o   4.3203   1.1237   0.1937   0.1341   0.2791   0.1781   0.0821   0.2037   4.8662   1.5910   3.7743   1.5873 1.091896 2.247408 
1 1 1   40    9   15 o   5.3790   1.1015   0.3478   0.1258   0.3048   0.1756   0.3934   0.1805   5.0423   1.5725   5.7157   1.5429 -0.6733918 2.203011 
1 1 1   40    9   16 o   6.1064   1.0007   0.4395   0.1201   0.4015   0.1676   0.4795   0.1721   5.8094   1.4467   6.4034   1.3830 -0.5940285 2.001420 
1 1 1   40    9   17 o   3.4250   0.9940   0.0477   0.1171   0.1753   0.1663  -0.0778   0.1650   4.0642   1.5199   2.7858   1.2815 1.278400 1.988068 
1 1 1   40    9   18 o   3.0299   0.9503  -0.0084   0.1149   0.0249   0.1642  -0.0403   0.1610   3.1833   1.3839   2.8765   1.3029 0.3067577 1.900696 
1 1 1   40    9   19 o   5.8945   0.9789   0.4231   0.1147   0.3363   0.1644   0.5054   0.1601   5.2012   1.4987   6.5879   1.2598 -1.386652 1.957803 
1 1 1   40    9   20 o   10.283   0.5437   1.1113   0.1115   1.2196   0.1648   1.0199   0.1514   10.744   0.7669   9.8222   0.7709 0.9216261 1.087395 
1 1 1   40    9   21 o   4.6836   1.0385   0.2779   0.1081   0.2726   0.1577   0.2825   0.1486   4.6319   1.4964   4.7353   1.4405 -0.1034026 2.077070 
1 1 1   40    9   22 o   3.3569   0.9437   0.0684   0.1050   0.2125   0.1515  -0.0647   0.1456   4.1346   1.4623   2.5793   1.1932 1.555341 1.887352 
1 1 1   40    9   23 o   9.5940   0.5218   0.9833   0.1000   0.9641   0.1446   1.0010   0.1384   9.4836   0.7623   9.7045   0.7128 -0.2209578 1.043659 
1 1 1   40    9   24 o   2.5759   0.8332  -0.0453   0.0972   0.0001   0.1404  -0.0871   0.1348   2.7753   1.2384   2.3766   1.1149 0.3986816 1.666338 
1 1 1   40    9   25 o   2.4327   0.8031  -0.0742   0.0959  -0.0815   0.1421  -0.0680   0.1300   2.4646   1.1541   2.4007   1.1170 0.6388235E-01 1.606113 
1 1 1   40    9   26 o   2.5518   0.8150  -0.0214   0.0887  -0.0122   0.1261  -0.0305   0.1249   2.5984   1.1662   2.5052   1.1390 0.9316492E-01 1.630094 
1 1 1   40    9   27 o   4.0137   0.8995   0.1945   0.0843   0.1255   0.1173   0.2683   0.1213   3.3841   1.2742   4.6433   1.2699 -1.259167 1.799018 
1 1 1   40    9   28 o   8.5681   0.4575   0.7693   0.0782   0.6925   0.1072   0.8566   0.1143   8.1035   0.6614   9.0328   0.6324 -0.9293747 0.9150867 
1 1 1   40    9   29 o   3.1243   0.8436   0.0875   0.0790   0.1598   0.1084   0.0055   0.1154   3.6570   1.2411   2.5917   1.1429 1.065264 1.687181 
1 1 1   40    9   30 o   2.4407   0.7650  -0.0113   0.0759   0.0326   0.1052  -0.0589   0.1095   2.6547   1.1297   2.2267   1.0319 0.4279635 1.530077 
1 1 1   40    9   31 o   4.5472   0.8187   0.2522   0.0756   0.2048   0.1096   0.2953   0.1045   4.0812   1.2365   5.0132   1.0735 -0.9319749 1.637464 
1 1 1   40    9   32 o   5.2786   0.6602   0.3112   0.0682   0.2922   0.0934   0.3329   0.0999   5.0639   0.9573   5.4933   0.9093 -0.4293609 1.320361 
1 1 1   40    9   33 o   6.8396   0.4785   0.4992   0.0647   0.5521   0.0889   0.4395   0.0945   7.2627   0.6117   6.4164   0.7360 0.8462863 0.9570186 
1 1 1   40    9   34 o   2.5494   0.7677   0.0264   0.0678   0.0173   0.0886   0.0393   0.1056   2.3984   1.0290   2.7003   1.1396 -0.3019702 1.535428 
1 1 1   40    9   35 o   3.8673   0.7490   0.1778   0.0621   0.2332   0.0865   0.1187   0.0893   4.4920   0.9890   3.2427   1.1250 1.249305 1.497948 
1 1 1   40    9   36 o   2.9124   0.7605   0.0778   0.0618   0.0245   0.0860   0.1347   0.0888   2.4210   1.0255   3.4039   1.1233 -0.9828427 1.521017 
1 1 1   40    9   37 o   2.6209   0.7316   0.0566   0.0557   0.0513   0.0722   0.0644   0.0875   2.5025   0.9848   2.7393   1.0823 -0.2368388 1.463294 
1 1 1   40    9   38 o   2.1425   0.6538  -0.0107   0.0544  -0.0688   0.0768   0.0478   0.0770   1.7705   0.8332   2.5145   1.0078 -0.7440201 1.307601 
1 1 1   40    9   39 o   3.0508   0.7142   0.0787   0.0552   0.0122   0.0704   0.1851   0.0890   2.1558   0.9208   3.9457   1.0919 -1.789975 1.428318 
1 1 1   40    9   40 o   4.0436   0.5016   0.1760   0.0395   0.1753   0.0532   0.1767   0.0589   4.0804   0.6525   4.0069   0.7619 0.7347775E-01 1.003120 
1 1 1   40   10    0 o   3.3964   1.3489   0.1860   0.1934   0.1860   0.1934   0.1860   0.1934   3.3964   1.9076   3.3964   1.9076 0.000000 0.000000 
1 1 1   40   10    1 o   9.7000   0.7120   1.0006   0.1381   0.9780   0.1950   1.0233   0.1956   9.5841   1.0173   9.8159   0.9963 -0.2318096 1.423923 
1 1 1   40   10    2 o   3.7488   1.1116   0.0778   0.1408   0.1083   0.2025   0.0493   0.1958   3.9090   1.6086   3.5885   1.5346 0.3204761 2.223230 
1 1 1   40   10    3 o   4.0483   1.1568   0.1240   0.1464   0.0603   0.1990   0.1991   0.2159   3.6571   1.5550   4.4395   1.7130 -0.7824688 2.313511 
1 1 1   40   10    4 o   4.8152   1.1800   0.2398   0.1444   0.4110   0.2220   0.1142   0.1902   5.7641   1.7624   3.8663   1.5697 1.897795 2.360090 
1 1 1   40   10    5 o   4.9790   1.1962   0.2929   0.1424   0.3042   0.2035   0.2822   0.1992   5.0537   1.7009   4.9043   1.6825 0.1493983 2.392448 
1 1 1   40   10    6 o   8.3325   0.8705   0.7630   0.1446   0.6938   0.2028   0.8347   0.2063   7.9170   1.2806   8.7480   1.1793 -0.8309770 1.740934 
1 1 1   40   10    7 o   4.4286   1.1750   0.2060   0.1416   0.1645   0.1955   0.2518   0.2052   4.1536   1.6244   4.7037   1.6982 -0.5501533 2.350006 
1 1 1   40   10    8 o   4.4474   1.1208   0.2180   0.1273   0.1652   0.1779   0.2735   0.1823   4.0804   1.5599   4.8145   1.6098 -0.7341528 2.241574 
1 1 1   40   10    9 o   7.5726   0.8575   0.6376   0.1253   0.5226   0.1734   0.7632   0.1813   6.7418   1.3334   8.4033   1.0784 -1.661588 1.714930 
1 1 1   40   10   10 o   4.5111   1.1020   0.2288   0.1235   0.1563   0.1709   0.3081   0.1788   3.9783   1.5265   5.0439   1.5897 -1.065587 2.203944 
1 1 1   40   10   11 o   4.3063   1.0762   0.1979   0.1219   0.3044   0.1730   0.0930   0.1717   5.0078   1.5607   3.6047   1.4822 1.403114 2.152344 
1 1 1   40   10   12 o   5.3882   1.0285   0.3527   0.1180   0.4628   0.1654   0.2386   0.1684   6.2763   1.3563   4.5002   1.5465 1.776062 2.056968 
1 1 1   40   10   13 o   3.2085   0.9801   0.0297   0.1157   0.0606   0.1630  -0.0018   0.1643   3.3509   1.4152   3.0660   1.3563 0.2849619 1.960206 
1 1 1   40   10   14 o   3.8681   1.0359   0.1506   0.1125   0.0902   0.1563   0.2156   0.1620   3.4530   1.4159   4.2833   1.5125 -0.8302948 2.071815 
1 1 1   40   10   15 o   8.6977   0.6493   0.8120   0.1127   0.7422   0.1544   0.8915   0.1648   8.2907   0.9310   9.1046   0.9051 -0.8138762 1.298505 
1 1 1   40   10   16 o   9.2940   0.5734   0.9196   0.1066   0.9134   0.1519   0.9256   0.1495   9.2565   0.8207   9.3315   0.8009 -0.7501793E-01 1.146739 
1 1 1   40   10   17 o   3.6606   0.9932   0.1368   0.1036   0.1919   0.1507   0.0875   0.1425   4.0218   1.4550   3.2994   1.3524 0.7224238 1.986483 
1 1 1   40   10   18 o   3.9725   0.9889   0.1876   0.1000   0.1294   0.1418   0.2452   0.1410   3.5347   1.3831   4.4103   1.4137 -0.8755527 1.977792 
1 1 1   40   10   19 o   7.1160   0.6870   0.5642   0.0977   0.5516   0.1391   0.5765   0.1374   7.0236   0.9899   7.2085   0.9529 -0.1848078 1.373978 
1 1 1   40   10   20 o   5.4317   0.8730   0.3602   0.0928   0.3941   0.1337   0.3286   0.1290   5.7068   1.2084   5.1566   1.2602 0.5502462 1.745937 
1 1 1   40   10   21 o   5.8402   0.8020   0.4039   0.0902   0.3953   0.1292   0.4121   0.1261   5.7551   1.1629   5.9253   1.1048 -0.1702547 1.604045 
1 1 1   40   10   22 o   2.7549   0.8462   0.0246   0.0867   0.0157   0.1229   0.0333   0.1224   2.7099   1.1876   2.7999   1.2058 -0.8997583E-01 1.692487 
1 1 1   40   10   23 o   2.8354   0.8354   0.0286   0.0843   0.1215   0.1198  -0.0626   0.1188   3.3606   1.2814   2.3103   1.0721 1.050255 1.670793 
1 1 1   40   10   24 o   2.9472   0.8665   0.0496   0.0854   0.1165   0.1291  -0.0023   0.1138   3.3591   1.3187   2.5354   1.1243 0.8236878 1.732910 
1 1 1   40   10   25 o   5.8351   0.6569   0.3817   0.0744   0.4215   0.1049   0.3413   0.1057   6.2222   0.8426   5.4479   1.0081 0.7743211 1.313889 
1 1 1   40   10   26 o   3.0244   0.8334   0.0820   0.0748   0.1270   0.1057   0.0369   0.1058   3.3625   1.2184   2.6863   1.1374 0.6761646 1.666809 
1 1 1   40   10   27 o   3.4994   0.8792   0.1419   0.0774   0.1421   0.1056   0.1418   0.1137   3.4927   1.2223   3.5061   1.2640 -0.1339412E-01 1.758368 
1 1 1   40   10   28 o   6.0084   0.5951   0.3934   0.0713   0.4250   0.1009   0.3618   0.1008   6.2709   0.8048   5.7458   0.8769 0.5250740 1.190182 
1 1 1   40   10   29 o   3.2113   0.8466   0.1042   0.0740   0.0649   0.0998   0.1524   0.1103   2.8312   1.1420   3.5913   1.2502 -0.7601414 1.693247 
1 1 1   40   10   30 o   2.8535   0.8246   0.0604   0.0751   0.0365   0.1059   0.0847   0.1065   2.6849   1.1377   3.0221   1.1940 -0.3372033 1.649274 
1 1 1   40   10   31 o   3.0304   0.8204   0.0908   0.0698   0.1074   0.0975   0.0733   0.1000   3.1638   1.1675   2.8970   1.1529 0.2668047 1.640808 
1 1 1   40   10   32 o   2.6081   0.7657   0.0373   0.0666   0.0051   0.0933   0.0708   0.0950   2.3721   1.0374   2.8442   1.1266 -0.4721191 1.531426 
1 1 1   40   10   33 o   2.6784   0.7598   0.0543   0.0626   0.0322   0.0870   0.0780   0.0901   2.4863   1.0413   2.8704   1.1068 -0.3840828 1.519636 
1 1 1   40   10   34 o   2.7230   0.7411   0.0664   0.0574   0.0465   0.0797   0.0878   0.0826   2.5272   1.0200   2.9187   1.0753 -0.3915420 1.482124 
1 1 1   40   10   35 o   6.8169   0.3519   0.4791   0.0479   0.4816   0.0665   0.4765   0.0691   6.8395   0.4863   6.7942   0.5087 0.4529667E-01 0.7037675 
1 1 1   40   10   36 o   4.2627   0.5866   0.2032   0.0486   0.1710   0.0713   0.2313   0.0665   3.8620   0.9319   4.6635   0.7129 -0.8015101 1.173284 
1 1 1   40   10   37 o   2.3782   0.6674   0.0418   0.0476   0.0292   0.0656   0.0558   0.0691   2.2387   0.9176   2.5178   0.9695 -0.2791409 1.334877 
1 1 1   40   10   38 o   2.0694   0.6262   0.0078   0.0463  -0.0068   0.0647   0.0232   0.0663   1.9431   0.8565   2.1957   0.9137 -0.2526687 1.252376 
1 1 1   40   11    0 o   6.1402   1.1411   0.4759   0.1708   0.4759   0.1708   0.4759   0.1708   6.1402   1.6138   6.1402   1.6138 0.000000 0.000000 
1 1 1   40   11    1 o   5.8129   1.0049   0.4061   0.1162   0.3619   0.1641   0.4504   0.1646   5.4560   1.4707   6.1699   1.3698 -0.7138743 2.009840 
1 1 1   40   11    2 o   3.6740   1.0164   0.1055   0.1149   0.0015   0.1618   0.2115   0.1633   3.0640   1.3519   4.2840   1.5181 -1.220053 2.032760 
1 1 1   40   11    3 o   3.1187   0.9850  -0.0142   0.1255  -0.0344   0.1774   0.0060   0.1775   3.0365   1.3720   3.2008   1.4137 -0.1642668 1.969968 
1 1 1   40   11    4 o   3.9650   1.0673   0.1581   0.1190   0.2207   0.1734   0.1023   0.1638   4.3542   1.5620   3.5757   1.4549 0.7784696 2.134642 
1 1 1   40   11    5 o   3.3081   0.9900   0.0290   0.1201  -0.0948   0.1723   0.1459   0.1675   2.7727   1.2885   3.8436   1.5032 -1.070918 1.979901 
1 1 1   40   11    6 o   3.3953   1.0119   0.0545   0.1209   0.1370   0.1701  -0.0296   0.1718   3.7938   1.5057   2.9967   1.3523 0.7971184 2.023876 
1 1 1   40   11    7 o   3.3736   1.0128   0.0630   0.1191   0.0595   0.1709   0.0663   0.1661   3.3718   1.4374   3.3754   1.4271 -0.3568888E-02 2.025532 
1 1 1   40   11    8 o   4.5762   1.0913   0.2578   0.1188   0.2889   0.1703   0.2283   0.1658   4.7992   1.5556   4.3532   1.5310 0.4459648 2.182583 
1 1 1   40   11    9 o   5.2567   1.0607   0.3479   0.1170   0.3406   0.1664   0.3550   0.1646   5.1957   1.5109   5.3178   1.4891 -0.1221886 2.121403 
1 1 1   40   11   10 o   2.9427   0.9357  -0.0216   0.1162   0.0094   0.1653  -0.0519   0.1633   3.0731   1.3598   2.8122   1.2858 0.2608902 1.871412 
1 1 1   40   11   11 o   4.5670   0.9887   0.2561   0.1040   0.1599   0.1474   0.3512   0.1466   3.7956   1.4288   5.3385   1.3671 -1.542933 1.977453 
1 1 1   40   11   12 f   8.8027   0.6104   0.8380   0.1072   0.8180   0.1554   0.8561   0.1482   8.6778   0.8956   8.9275   0.8298 -0.2496729 1.220899 
1 1 1   40   11   13 o   8.5149   0.5939   0.7821   0.1011   0.7608   0.1402   0.8052   0.1459   8.3980   0.8347   8.6317   0.8449 -0.2336454 1.187715 
1 1 1   40   11   14 o   6.4678   0.7870   0.4854   0.0986   0.5559   0.1404   0.4165   0.1387   7.0516   0.9953   5.8841   1.2193 1.167458 1.573994 
1 1 1   40   11   15 o   8.9122   0.5600   0.8613   0.0990   0.9111   0.1347   0.8027   0.1460   9.2439   0.7285   8.5806   0.8507 0.6632566 1.119980 
1 1 1   40   11   16 o   6.5287   0.7384   0.4890   0.0939   0.5278   0.1320   0.4492   0.1336   6.8812   0.9589   6.1762   1.1232 0.7049980 1.476871 
1 1 1   40   11   17 o   3.0344   0.8934   0.0607   0.0918   0.1137   0.1296   0.0072   0.1301   3.3424   1.3181   2.7263   1.2063 0.6161027 1.786786 
1 1 1   40   11   18 o   3.2555   0.8972   0.0952   0.0883   0.0237   0.1236   0.1699   0.1263   2.7566   1.1996   3.7544   1.3345 -0.9978609 1.794386 
1 1 1   40   11   19 o   4.6180   0.8924   0.2649   0.0849   0.2820   0.1203   0.2480   0.1198   4.7784   1.2464   4.4575   1.2775 0.3209047 1.784828 
1 1 1   40   11   20 o   2.5093   0.7863  -0.0290   0.0829  -0.1226   0.1177   0.0629   0.1167   2.0827   0.9972   2.9359   1.2160 -0.8531818 1.572592 
1 1 1   40   11   21 o   4.1771   0.8696   0.2146   0.0775   0.2094   0.1105   0.2197   0.1089   4.1237   1.2396   4.2305   1.2199 -0.1067443 1.739176 
1 1 1   40   11   22 o   2.9222   0.8332   0.0672   0.0765   0.0284   0.1091   0.1048   0.1074   2.6621   1.1422   3.1822   1.2133 -0.5200737 1.666364 
1 1 1   40   11   23 o   3.0289   0.8570   0.0819   0.0786   0.0671   0.1207   0.0929   0.1036   2.9894   1.2374   3.0684   1.1860 -0.7894230E-01 1.713979 
1 1 1   40   11   24 o   3.3849   0.8709   0.1217   0.0799   0.1854   0.1130   0.0582   0.1129   3.8908   1.2676   2.8790   1.1945 1.011799 1.741717 
1 1 1   40   11   25 o   2.5745   0.7862   0.0002   0.0780  -0.0762   0.1103   0.0766   0.1102   2.1638   1.0139   2.9852   1.2019 -0.8213909 1.572410 
1 1 1   40   11   26 o   4.4927   0.8364   0.2487   0.0769   0.2809   0.1036   0.2092   0.1147   4.8768   1.0899   4.1086   1.2692 0.7682047 1.672885 
1 1 1   40   11   27 o   5.6155   0.6268   0.3513   0.0683   0.3732   0.0937   0.3264   0.0998   5.8804   0.7965   5.3506   0.9682 0.5297976 1.253686 
1 1 1   40   11   28 o   2.7334   0.7922   0.0436   0.0725   0.0978   0.0995  -0.0177   0.1058   3.0903   1.1710   2.3764   1.0674 0.7138484 1.584487 
1 1 1   40   11   29 o   2.4909   0.7156   0.0012   0.0636  -0.0968   0.0876   0.1106   0.0925   1.8069   0.8640   3.1749   1.1408 -1.367940 1.431103 
1 1 1   40   11   30 o   2.1268   0.6787  -0.0281   0.0616  -0.0549   0.0857   0.0006   0.0888   1.9578   0.9093   2.2958   1.0078 -0.3380331 1.357424 
1 1 1   40   11   31 o   2.5006   0.7084   0.0403   0.0555   0.0034   0.0773   0.0794   0.0796   2.1786   0.9485   2.8227   1.0524 -0.6440446 1.416797 
1 1 1   40   11   32 o   2.2875   0.6663   0.0196   0.0518  -0.0263   0.0737   0.0644   0.0727   1.9435   0.8808   2.6316   0.9999 -0.6880752 1.332527 
1 1 1   40   11   33 o   2.2275   0.6525   0.0231   0.0480   0.0027   0.0670   0.0447   0.0689   2.0421   0.8858   2.4130   0.9583 -0.3709078 1.304980 
1 1 1   40   11   34 o   2.9133   0.6588   0.0920   0.0441   0.0669   0.0603   0.1210   0.0648   2.5735   0.9217   3.2530   0.9416 -0.6794651 1.317607 
1 1 1   40   11   35 o   1.8480   0.5879  -0.0294   0.0460  -0.0581   0.0611   0.0080   0.0699   1.5775   0.7425   2.1186   0.9117 -0.5411003 1.175788 
1 1 1   40   11   36 o   2.2799   0.6199   0.0397   0.0412   0.0124   0.0584   0.0668   0.0582   2.0013   0.8462   2.5585   0.9062 -0.5572696 1.239791 
1 1 1   40   12    0 o   6.3189   0.9820   0.4854   0.1534   0.4854   0.1534   0.4854   0.1534   6.3189   1.3888   6.3189   1.3888 0.000000 0.000000 
1 1 1   40   12    1 o   8.7884   0.5736   0.8293   0.1008   0.8117   0.1418   0.8472   0.1434   8.6910   0.8157   8.8857   0.8067 -0.1947165 1.147224 
1 1 1   40   12    2 o   3.5651   0.9889   0.1227   0.1045   0.1915   0.1545   0.0647   0.1419   3.9899   1.4701   3.1403   1.3229 0.8496037 1.977702 
1 1 1   40   12    3 o   5.7634   0.9294   0.4035   0.1051   0.3282   0.1419   0.4951   0.1564   5.1158   1.3619   6.4110   1.2651 -1.295241 1.858832 
1 1 1   40   12    4 o   4.2654   0.9758   0.2217   0.0996   0.3143   0.1434   0.1356   0.1384   4.9779   1.3888   3.5529   1.3712 1.425050 1.951663 
1 1 1   40   12    5 o   6.0093   0.8699   0.4342   0.1011   0.4067   0.1412   0.4632   0.1448   5.7864   1.2555   6.2321   1.2044 -0.4457049 1.739794 
1 1 1   40   12    6 o   5.5793   0.9351   0.3880   0.1028   0.4024   0.1429   0.3725   0.1481   5.7267   1.2798   5.4319   1.3638 0.2948370 1.870285 
1 1 1   40   12    7 o   2.6239   0.8541  -0.0550   0.1047  -0.0999   0.1505  -0.0128   0.1459   2.4819   1.1674   2.7660   1.2472 -0.2840431 1.708297 
1 1 1   40   12    8 o   5.8919   0.8636   0.4198   0.1005   0.5427   0.1445   0.3047   0.1398   6.9107   1.0453   4.8730   1.3751 2.037659 1.727288 
1 1 1   40   12    9 o   3.8592   0.9962   0.1803   0.1006   0.2107   0.1455   0.1524   0.1391   4.0754   1.4341   3.6429   1.3833 0.4325051 1.992491 
1 1 1   40   12   10 o   2.7518   0.8684  -0.0362   0.1022  -0.1480   0.1419   0.0846   0.1474   2.2547   1.0832   3.2490   1.3576 -0.9943395 1.736811 
1 1 1   40   12   11 o   3.4177   0.9342   0.1031   0.0992   0.2131   0.1390  -0.0111   0.1416   4.1007   1.4056   2.7347   1.2311 1.365934 1.868490 
1 1 1   40   12   12 o   11.300   0.4244   1.3338   0.0959   1.3028   0.1344   1.3659   0.1369   11.165   0.6020   11.435   0.5985 -0.2699213 0.8488395 
1 1 1   40   12   13 f   4.3425   0.9213   0.2331   0.0959   0.1041   0.1372   0.3564   0.1341   3.3129   1.3380   5.3722   1.2669 -2.059338 1.842646 
1 1 1   40   12   14 o   3.4509   0.8975   0.1270   0.0849   0.1930   0.1208   0.0626   0.1194   3.9499   1.3105   2.9520   1.2267 0.9978857 1.795063 
1 1 1   40   12   15 o   5.7569   0.7355   0.3811   0.0825   0.4193   0.1164   0.3425   0.1170   6.1402   0.9477   5.3737   1.1251 0.7664943 1.471091 
1 1 1   40   12   16 f   4.6787   0.8641   0.2716   0.0827   0.3126   0.1135   0.2251   0.1207   5.1178   1.1382   4.2396   1.3003 0.8782334 1.728135 
1 1 1   40   12   17 o   2.9086   0.8360   0.0617   0.0781   0.1069   0.1106   0.0169   0.1102   3.2119   1.2295   2.6053   1.1332 0.6066515 1.672091 
1 1 1   40   12   18 o   3.0546   0.8416   0.0845   0.0762   0.0389   0.1078   0.1300   0.1077   2.7162   1.1493   3.3930   1.2297 -0.6768067 1.683159 
1 1 1   40   12   19 o   3.5341   0.8866   0.1438   0.0791   0.1742   0.1141   0.1157   0.1099   3.7876   1.2734   3.2807   1.2338 0.5069582 1.773119 
1 1 1   40   12   20 o   4.1835   0.8363   0.2126   0.0751   0.1562   0.1061   0.2695   0.1065   3.6235   1.2278   4.7436   1.1357 -1.120110 1.672536 
1 1 1   40   12   21 o   2.3597   0.7535  -0.0272   0.0762  -0.0557   0.1071   0.0020   0.1083   2.2132   1.0236   2.5063   1.1060 -0.2931166 1.506940 
1 1 1   40   12   22 o   2.3278   0.7555  -0.0456   0.0799  -0.0303   0.1169  -0.0591   0.1095   2.4292   1.1038   2.2263   1.0318 0.2029834 1.510971 
1 1 1   40   12   23 o   2.8011   0.8315   0.0474   0.0786   0.0400   0.1067   0.0561   0.1161   2.7136   1.1453   2.8886   1.2058 -0.1750596 1.663059 
1 1 1   40   12   24 o   2.3756   0.7419  -0.0194   0.0725   0.0451   0.1013  -0.0870   0.1037   2.7040   1.1275   2.0472   0.9648 0.6568022 1.483884 
1 1 1   40   12   25 o   3.3084   0.8492   0.1180   0.0716   0.0978   0.0924   0.1482   0.1132   3.0584   1.1352   3.5584   1.2634 -0.5000496 1.698464 
1 1 1   40   12   26 o   3.9025   0.7540   0.1811   0.0634   0.2425   0.0886   0.1167   0.0908   4.5791   0.9951   3.2258   1.1330 1.353365 1.507943 
1 1 1   40   12   27 o   2.3633   0.7105   0.0194   0.0590   0.0365   0.0825   0.0015   0.0844   2.4755   1.0238   2.2511   0.9854 0.2244911 1.421005 
1 1 1   40   12   28 o   2.6261   0.7025   0.0549   0.0536   0.0071   0.0746   0.1059   0.0770   2.1708   0.9381   3.0814   1.0460 -0.9106061 1.405030 
1 1 1   40   12   29 f   2.1063   0.6467  -0.0023   0.0516  -0.0313   0.0722   0.0278   0.0737   1.8951   0.8628   2.3175   0.9637 -0.4223566 1.293486 
1 1 1   40   12   30 o   2.4588   0.6778   0.0483   0.0490   0.0708   0.0681   0.0241   0.0706   2.6659   0.9767   2.2518   0.9401 0.4140489 1.355570 
1 1 1   40   12   31 o   2.5299   0.6288   0.0463   0.0463   0.1203   0.0654  -0.0280   0.0655   3.2440   0.9490   1.8157   0.8254 1.428259 1.257695 
1 1 1   40   12   32 o   2.8906   0.6344   0.0892   0.0433   0.0440   0.0607   0.1358   0.0617   2.3261   0.9061   3.4551   0.8882 -1.129023 1.268848 
1 1 1   40   12   33 o   2.5901   0.6210   0.0628   0.0421   0.0132   0.0593   0.1133   0.0599   2.0210   0.8535   3.1592   0.9024 -1.138191 1.242058 
1 1 1   40   12   34 o   2.1346   0.5897   0.0230   0.0401   0.0683   0.0557  -0.0257   0.0578   2.5620   0.8884   1.7071   0.7757 0.8548573 1.179381 
1 1 1   40   13    0 o   7.2375   0.6618   0.5768   0.1319   0.5768   0.1319   0.5768   0.1319   7.2375   0.9359   7.2375   0.9359 0.000000 0.000000 
1 1 1   40   13    1 o   4.7669   0.8971   0.2831   0.0877   0.2439   0.1245   0.3219   0.1237   4.4011   1.3144   5.1328   1.2211 -0.7317276 1.794106 
1 1 1   40   13    2 o   2.8799   0.8687   0.0434   0.0885   0.0259   0.1257   0.0607   0.1246   2.7852   1.2109   2.9747   1.2459 -0.1894860 1.737364 
1 1 1   40   13    3 o   5.6021   0.8084   0.3650   0.0890   0.2905   0.1196   0.4574   0.1333   4.8633   1.2289   6.3409   1.0507 -1.477595 1.616880 
1 1 1   40   13    4 o   2.9945   0.8823   0.0643   0.0878   0.0742   0.1235   0.0541   0.1248   3.0517   1.2560   2.9372   1.2394 0.1144474 1.764571 
1 1 1   40   13    5 o   5.1683   0.8525   0.3307   0.0875   0.3959   0.1200   0.2566   0.1278   5.8321   1.0682   4.5046   1.3288 1.327561 1.704904 
1 1 1   40   13    6 o   3.3193   0.8841   0.1033   0.0853   0.0207   0.1186   0.1920   0.1229   2.6994   1.1749   3.9392   1.3214 -1.239785 1.768167 
1 1 1   40   13    7 o   3.4301   0.9100   0.1305   0.0845   0.1348   0.1189   0.1262   0.1201   3.4623   1.2873   3.3979   1.2866 0.6434107E-01 1.820033 
1 1 1   40   13    8 f   5.7727   0.7277   0.3805   0.0814   0.3104   0.1123   0.4583   0.1182   5.1059   1.1294   6.4395   0.9180 -1.333632 1.455372 
1 1 1   40   13    9 o   2.8359   0.8464   0.0473   0.0824   0.0504   0.1166   0.0441   0.1164   2.8559   1.2010   2.8159   1.1928 0.3999996E-01 1.692707 
1 1 1   40   13   10 o   2.5310   0.8015  -0.0156   0.0845  -0.0497   0.1201   0.0177   0.1188   2.3765   1.0933   2.6855   1.1723 -0.3089972 1.602990 
1 1 1   40   13   11 o   2.4203   0.7793  -0.0400   0.0842   0.0019   0.1188  -0.0822   0.1192   2.6031   1.1523   2.2376   1.0495 0.3655024 1.558560 
1 1 1   40   13   12 o   5.3487   0.7586   0.3370   0.0792   0.4088   0.1103   0.2604   0.1139   6.0897   0.9054   4.6076   1.2174 1.482178 1.517178 
1 1 1   40   13   13 o   2.2700   0.7435  -0.0632   0.0813  -0.0343   0.1120  -0.0953   0.1181   2.3615   1.0749   2.1785   1.0274 0.1829987 1.486964 
1 1 1   40   13   14 o   4.5069   0.8925   0.2522   0.0841   0.2864   0.1200   0.2191   0.1180   4.8220   1.2381   4.1919   1.2857 0.6300712 1.784927 
1 1 1   40   13   15 o   4.4665   0.8845   0.2476   0.0826   0.2190   0.1177   0.2754   0.1160   4.1920   1.2832   4.7410   1.2175 -0.5489454 1.768923 
1 1 1   40   13   16 o   5.5450   0.7417   0.3568   0.0792   0.3712   0.1129   0.3428   0.1112   5.6677   1.0344   5.4224   1.0633 0.2452784 1.483450 
1 1 1   40   13   17 f   2.6186   0.7959   0.0240   0.0754   0.0433   0.1052   0.0035   0.1083   2.7224   1.1426   2.5147   1.1083 0.2076795 1.591776 
1 1 1   40   13   18 o   7.4462   0.4818   0.5856   0.0717   0.5588   0.0991   0.6150   0.1038   7.2674   0.6818   7.6249   0.6809 -0.3574333 0.9635650 
1 1 1   40   13   19 o   2.9005   0.8342   0.0668   0.0759   0.0579   0.1061   0.0761   0.1087   2.8280   1.1641   2.9730   1.1951 -0.1450191 1.668363 
1 1 1   40   13   20 f   2.5629   0.7818   0.0199   0.0730   0.0092   0.1017   0.0313   0.1050   2.4818   1.0841   2.6439   1.1268 -0.1620698 1.563633 
1 1 1   40   13   21 o   4.8156   0.7581   0.2739   0.0713   0.3077   0.1000   0.2390   0.1018   5.1711   1.0028   4.4601   1.1373 0.7110090 1.516271 
1 1 1   40   13   22 o   2.6687   0.7527   0.0300   0.0674  -0.0586   0.0947   0.1211   0.0959   2.0557   0.9553   3.2818   1.1635 -1.226092 1.505422 
1 1 1   40   13   23 o   3.1387   0.7678   0.1099   0.0588   0.1119   0.0825   0.1078   0.0838   3.1585   1.0827   3.1188   1.0889 0.3968287E-01 1.535559 
1 1 1   40   13   24 o   3.3874   0.7261   0.1330   0.0563   0.1787   0.0770   0.0806   0.0825   3.9249   0.9822   2.8500   1.0697 1.074846 1.452247 
1 1 1   40   13   25 o   5.1188   0.4958   0.2795   0.0503   0.3220   0.0710   0.2370   0.0711   5.5346   0.6417   4.7030   0.7559 0.8315048 0.9915535 
1 1 1   40   13   26 o   3.2312   0.6574   0.1161   0.0498   0.1840   0.0694   0.0441   0.0715   4.0311   0.8850   2.4313   0.9724 1.599730 1.314835 
1 1 1   40   13   27 o   2.0011   0.6267  -0.0101   0.0497  -0.0192   0.0696  -0.0006   0.0711   1.9289   0.8659   2.0733   0.9061 -0.1444385 1.253333 
1 1 1   40   13   28 f   2.1366   0.6380   0.0159   0.0469   0.0083   0.0657   0.0238   0.0668   2.0667   0.8866   2.2066   0.9176 -0.1399128 1.275918 
1 1 1   40   13   29 o   3.3837   0.6272   0.1302   0.0431   0.1185   0.0607   0.1420   0.0612   3.2274   0.9040   3.5399   0.8697 -0.3124154 1.254411 
1 1 1   40   13   30 o   2.4732   0.6385   0.0547   0.0428   0.0225   0.0598   0.0884   0.0612   2.1098   0.8720   2.8365   0.9328 -0.7267318 1.276925 
1 1 1   40   13   31 o   3.0522   0.6117   0.1050   0.0390   0.1025   0.0548   0.1076   0.0557   3.0169   0.8634   3.0875   0.8668 -0.7061768E-01 1.223434 
1 1 1   40   14    0 o   2.4936   1.0203   0.0992   0.1147   0.0992   0.1147   0.0992   0.1147   2.4936   1.4429   2.4936   1.4429 0.000000 0.000000 
1 1 1   40   14    1 f   3.0149   0.8548   0.0792   0.0793   0.0524   0.1181   0.1012   0.1069   2.8793   1.2098   3.1505   1.2078 -0.2711525 1.709500 
1 1 1   40   14    2 f   2.5036   0.7631  -0.0208   0.0761  -0.1281   0.1071   0.0891   0.1083   1.9423   0.9350   3.0649   1.2063 -1.122633 1.526234 
1 1 1   40   14    3 o   3.0304   0.8491   0.0820   0.0781   0.1150   0.1056   0.0423   0.1159   3.2599   1.2129   2.8008   1.1885 0.4591470 1.698194 
1 1 1   40   14    4 o   2.8066   0.8300   0.0499   0.0781   0.0607   0.1046   0.0364   0.1173   2.8361   1.1598   2.7770   1.1876 0.5908298E-01 1.659969 
1 1 1   40   14    5 f   7.5246   0.4814   0.5988   0.0724   0.6083   0.1033   0.5897   0.1016   7.5828   0.6810   7.4664   0.6806 0.1164398 0.9628209 
1 1 1   40   14    6 o   2.7824   0.8145   0.0520   0.0744   0.0680   0.1034   0.0348   0.1073   2.8793   1.1620   2.6856   1.1418 0.1936810 1.629064 
1 1 1   40   14    7 o   3.2873   0.8446   0.1165   0.0733   0.0768   0.1029   0.1572   0.1044   2.9421   1.1703   3.6324   1.2180 -0.6902101 1.689110 
1 1 1   40   14    8 o   3.9399   0.8325   0.1871   0.0751   0.2594   0.1045   0.1098   0.1080   4.6536   1.1324   3.2262   1.2207 1.427344 1.665094 
1 1 1   40   14    9 o   4.4757   0.8371   0.2436   0.0770   0.2885   0.1097   0.2001   0.1080   4.9119   1.1381   4.0396   1.2279 0.8723116 1.674170 
1 1 1   40   14   10 o   3.2625   0.8679   0.1111   0.0782   0.0765   0.1099   0.1466   0.1114   2.9829   1.2006   3.5421   1.2537 -0.5592289 1.735838 
1 1 1   40   14   11 o   5.9330   0.6237   0.3858   0.0738   0.3525   0.1029   0.4212   0.1060   5.6523   0.9100   6.2136   0.8532 -0.5613642 1.247419 
1 1 1   40   14   12 o   2.2632   0.7336  -0.0460   0.0759  -0.0168   0.1058  -0.0771   0.1089   2.3814   1.0686   2.1449   1.0055 0.2364357 1.467290 
1 1 1   40   14   13 o   4.5453   0.8517   0.2527   0.0786   0.2503   0.1142   0.2548   0.1084   4.5069   1.2321   4.5837   1.1763 -0.7682657E-01 1.703457 
1 1 1   40   14   14 o   2.2990   0.7511  -0.0561   0.0809  -0.0423   0.1204  -0.0675   0.1092   2.4110   1.1030   2.1869   1.0200 0.2240767 1.502278 
1 1 1   40   14   15 o   3.2354   0.8322   0.1077   0.0734   0.0455   0.1045   0.1683   0.1031   2.7319   1.1424   3.7389   1.2104 -1.007002 1.664330 
1 1 1   40   14   16 o   4.5650   0.7969   0.2547   0.0738   0.3124   0.1008   0.1878   0.1085   5.2111   1.0027   3.9189   1.2388 1.292227 1.593788 
1 1 1   40   14   17 o   2.2315   0.7323  -0.0659   0.0795  -0.0422   0.1108  -0.0911   0.1140   2.3137   1.0584   2.1492   1.0124 0.1645553 1.464643 
1 1 1   40   14   18 o   3.8915   0.8117   0.1829   0.0684   0.1515   0.0994   0.2111   0.0943   3.5767   1.1887   4.2064   1.1058 -0.6297460 1.623497 
1 1 1   40   14   19 o   2.1900   0.6932  -0.0167   0.0626  -0.0225   0.0912  -0.0116   0.0861   2.1898   0.9869   2.1901   0.9737 -0.3168583E-03 1.386397 
1 1 1   40   14   20 o   5.4864   0.4953   0.3195   0.0543   0.3298   0.0769   0.3092   0.0768   5.5801   0.6891   5.3927   0.7116 0.1873574 0.9906001 
1 1 1   40   14   21 o   2.8100   0.7306   0.0692   0.0564   0.1272   0.0844   0.0224   0.0758   3.3228   1.0953   2.2973   0.9674 1.025529 1.461291 
1 1 1   40   14   22 o   2.5048   0.7013   0.0495   0.0523   0.0410   0.0730   0.0585   0.0749   2.4183   0.9762   2.5912   1.0070 -0.1728258 1.402557 
1 1 1   40   14   23 o   1.9233   0.6142  -0.0286   0.0511   0.0004   0.0716  -0.0586   0.0729   2.0858   0.9102   1.7608   0.8249 0.3250473 1.228433 
1 1 1   40   14   24 o   2.5560   0.6841   0.0597   0.0483   0.0732   0.0681   0.0459   0.0685   2.6919   0.9775   2.4202   0.9573 0.2717357 1.368187 
1 1 1   40   14   25 o   1.9871   0.6168  -0.0052   0.0473  -0.0142   0.0661   0.0042   0.0677   1.9120   0.8517   2.0621   0.8924 -0.1501012 1.233616 
1 1 1   40   14   26 o   2.2795   0.6424   0.0374   0.0442   0.0444   0.0622   0.0304   0.0627   2.3440   0.9162   2.2150   0.9007 0.1290202 1.284812 
1 1 1   40   14   27 o   2.5542   0.6284   0.0597   0.0430   0.1075   0.0605   0.0109   0.0611   3.0828   0.9153   2.0255   0.8613 1.057351 1.256827 
1 1 1   40   14   28 o   2.2749   0.6208   0.0430   0.0401   0.0456   0.0560   0.0402   0.0574   2.2970   0.8759   2.2528   0.8800 0.4424524E-01 1.241605 
1 1 1   40   14   29 o   2.7388   0.6823   0.0734   0.0469   0.0465   0.0619   0.1098   0.0720   2.3623   0.9160   3.1153   1.0114 -0.7529254 1.364524 
1 1 1   40   15    0 o   1.9578   0.9001   0.0189   0.1160   0.0189   0.1160   0.0189   0.1160   1.9578   1.2730   1.9578   1.2730 0.000000 0.000000 
1 1 1   40   15    1 o   2.2786   0.7228  -0.0181   0.0684  -0.0284   0.0970  -0.0079   0.0966   2.2261   1.0097   2.3310   1.0345 -0.1048815 1.445537 
1 1 1   40   15    2 o   3.8538   0.8256   0.1785   0.0708   0.1347   0.1005   0.2215   0.0997   3.4177   1.1928   4.2900   1.1419 -0.8723137 1.651273 
1 1 1   40   15    3 f   3.4082   0.8836   0.1313   0.0802   0.1584   0.1026   0.0889   0.1286   3.6429   1.2078   3.1734   1.2900 0.4695413 1.767176 
1 1 1   40   15    4 o   5.0960   0.7007   0.2969   0.0697   0.3583   0.0994   0.2376   0.0977   5.7224   0.8688   4.4697   1.0995 1.252733 1.401350 
1 1 1   40   15    5 o   2.8917   0.8141   0.0710   0.0711   0.0934   0.1020   0.0497   0.0993   3.0642   1.1782   2.7193   1.1237 0.3449035 1.628171 
1 1 1   40   15    6 o   3.6260   0.7895   0.1480   0.0690   0.0621   0.0966   0.2377   0.0987   2.7874   1.1239   4.4646   1.1090 -1.677168 1.578904 
1 1 1   40   15    7 o   3.1480   0.8322   0.0948   0.0730   0.0419   0.0992   0.1571   0.1077   2.6639   1.1135   3.6320   1.2371 -0.9680834 1.664395 
1 1 1   40   15    8 o   3.6105   0.8464   0.1547   0.0714   0.1404   0.1003   0.1693   0.1017   3.4712   1.1933   3.7499   1.2007 -0.2787023 1.692864 
1 1 1   40   15    9 o   2.9653   0.7933   0.0684   0.0720   0.1554   0.0999  -0.0258   0.1039   3.6152   1.1915   2.3154   1.0478 1.299771 1.586683 
1 1 1   40   15   10 o   3.0387   0.8163   0.0915   0.0688   0.0699   0.0955   0.1148   0.0993   2.8407   1.1280   3.2367   1.1802 -0.3960011 1.632552 
1 1 1   40   15   11 o   2.3447   0.7314  -0.0152   0.0687  -0.0670   0.0948   0.0421   0.0998   2.0191   0.9450   2.6704   1.1165 -0.6513958 1.462737 
1 1 1   40   15   12 o   4.4442   0.7343   0.2346   0.0650   0.2902   0.0904   0.1750   0.0936   5.0651   0.9269   3.8233   1.1392 1.241740 1.468617 
1 1 1   40   15   13 o   7.0837   0.4231   0.5259   0.0596   0.5924   0.0843   0.4598   0.0841   7.5513   0.5584   6.6161   0.6357 0.9351268 0.8461581 
1 1 1   40   15   14 o   2.8187   0.7601   0.0737   0.0603   0.0491   0.0843   0.0995   0.0864   2.5887   1.0473   3.0486   1.1019 -0.4598799 1.520214 
1 1 1   40   15   15 o   1.9888   0.6484  -0.0492   0.0606  -0.0256   0.0847  -0.0739   0.0866   2.0939   0.9470   1.8837   0.8858 0.2101659 1.296739 
1 1 1   40   15   16 o   3.5362   0.7490   0.1464   0.0579   0.1725   0.0814   0.1197   0.0822   3.8331   1.0367   3.2394   1.0812 0.5936854 1.497910 
1 1 1   40   15   17 o   2.1528   0.6752  -0.0100   0.0581  -0.0090   0.0816  -0.0110   0.0828   2.1517   0.9533   2.1540   0.9566 -0.2297401E-02 1.350485 
1 1 1   40   15   18 o   3.7086   0.6386   0.1520   0.0549   0.2626   0.0781   0.0437   0.0772   4.9360   0.7907   2.4813   1.0030 2.454761 1.277196 
1 1 1   40   15   19 o   2.0611   0.6443  -0.0177   0.0532  -0.0538   0.0724   0.0248   0.0786   1.7767   0.8293   2.3455   0.9862 -0.5688778 1.288529 
1 1 1   40   15   20 o   2.2868   0.6777   0.0239   0.0522   0.0270   0.0735   0.0207   0.0742   2.3079   0.9610   2.2658   0.9557 0.4214144E-01 1.355315 
1 1 1   40   15   21 o   2.9163   0.7061   0.0921   0.0499   0.0779   0.0699   0.1069   0.0712   2.7519   0.9912   3.0807   1.0058 -0.3287477 1.412139 
1 1 1   40   15   22 o   2.7479   0.6830   0.0777   0.0470   0.0989   0.0683   0.0588   0.0647   2.9811   0.9852   2.5147   0.9463 0.4664092 1.366031 
1 1 1   40   15   23 o   3.6869   0.5792   0.1511   0.0434   0.0936   0.0605   0.2122   0.0623   2.9007   0.9257   4.4731   0.6965 -1.572414 1.158444 
1 1 1   40   15   24 o   1.9734   0.6011   0.0036   0.0433   0.0160   0.0605  -0.0095   0.0622   2.0604   0.8656   1.8863   0.8344 0.1740912 1.202269 
1 1 1   40   15   25 o   2.6571   0.6063   0.0703   0.0402   0.0225   0.0565   0.1193   0.0572   2.0672   0.8501   3.2469   0.8647 -1.179694 1.212579 
1 1 1   40   16    0 o   2.8106   1.0417   0.1336   0.1079   0.1336   0.1079   0.1336   0.1079   2.8106   1.4732   2.8106   1.4732 0.000000 0.000000 
1 1 1   40   16    1 o   2.7432   0.8212   0.0394   0.0779   0.0262   0.1085   0.0536   0.1121   2.6435   1.1367   2.8429   1.1855 -0.1994433 1.642420 
1 1 1   40   16    2 o   2.3742   0.7482  -0.0225   0.0739  -0.0762   0.1036   0.0333   0.1056   2.0870   0.9787   2.6615   1.1320 -0.5744870 1.496456 
1 1 1   40   16    3 o   2.8859   0.8184   0.0683   0.0732   0.0966   0.0992   0.0346   0.1084   3.0782   1.1684   2.6935   1.1464 0.3846498 1.636873 
1 1 1   40   16    4 o   2.7548   0.7971   0.0525   0.0705   0.0814   0.1008   0.0249   0.0985   2.9638   1.1647   2.5458   1.0886 0.4179926 1.594252 
1 1 1   40   16    5 o   2.1123   0.6974  -0.0744   0.0734  -0.1089   0.1026  -0.0381   0.1051   1.9540   0.9345   2.2705   1.0356 -0.3164988 1.394898 
1 1 1   40   16    6 o   2.6258   0.7782   0.0381   0.0689   0.0497   0.0983   0.0269   0.0966   2.7112   1.1191   2.5404   1.0817 0.1708050 1.556440 
1 1 1   40   16    7 f   2.5280   0.7279   0.0432   0.0582   0.0269   0.0829   0.0589   0.0816   2.4073   1.0127   2.6486   1.0458 -0.2412467 1.455759 
1 1 1   40   16    8 o   2.4968   0.7208   0.0407   0.0572   0.0557   0.0811   0.0259   0.0806   2.6176   1.0394   2.3760   0.9990 0.2415667 1.441686 
1 1 1   40   16    9 o   2.5689   0.7195   0.0529   0.0550   0.0442   0.0769   0.0622   0.0788   2.4827   1.0021   2.6551   1.0327 -0.1724129 1.439005 
1 1 1   40   16   10 o   3.7212   0.7252   0.1620   0.0557   0.1563   0.0783   0.1678   0.0794   3.6555   1.0278   3.7869   1.0235 -0.1313279 1.450498 
1 1 1   40   16   11 o   2.5877   0.7234   0.0527   0.0562   0.0758   0.0788   0.0288   0.0801   2.7827   1.0451   2.3927   1.0004 0.3900554 1.446757 
1 1 1   40   16   12 o   2.6699   0.7252   0.0651   0.0545   0.0602   0.0768   0.0700   0.0773   2.6218   1.0196   2.7179   1.0315 -0.9612632E-01 1.450323 
1 1 1   40   16   13 o   4.1443   0.6375   0.1950   0.0514   0.1950   0.0721   0.1950   0.0732   4.1478   0.8942   4.1408   0.9089 0.7072926E-02 1.274992 
1 1 1   40   16   14 o   2.8390   0.7087   0.0842   0.0511   0.1079   0.0716   0.0596   0.0729   3.0926   1.0088   2.5854   0.9956 0.5071983 1.417337 
1 1 1   40   16   15 o   2.7881   0.6994   0.0793   0.0502   0.1087   0.0704   0.0489   0.0716   3.1004   0.9994   2.4757   0.9786 0.6246586 1.398763 
1 1 1   40   16   16 o   2.9551   0.6875   0.0970   0.0472   0.1069   0.0661   0.0867   0.0674   3.0733   0.9663   2.8369   0.9782 0.2364056 1.374995 
1 1 1   40   16   17 o   1.9189   0.6045  -0.0153   0.0471  -0.0292   0.0657  -0.0006   0.0676   1.8119   0.8245   2.0259   0.8843 -0.2139708 1.209012 
1 1 1   40   16   18 o   2.2241   0.6434   0.0218   0.0470  -0.0109   0.0650   0.0577   0.0681   1.9176   0.8500   2.5307   0.9660 -0.6130952 1.286721 
1 1 1   40   16   19 o   3.2823   0.6458   0.1186   0.0463   0.1772   0.0682   0.0685   0.0630   3.9553   0.8845   2.6094   0.9411 1.345886 1.291552 
1 1 1   40   16   20 o   1.9992   0.6080   0.0040   0.0444   0.0198   0.0622  -0.0124   0.0633   2.1160   0.8829   1.8824   0.8361 0.2335654 1.215978 
1 1 1   40   16   21 o   2.4462   0.6453   0.0540   0.0429   0.0358   0.0593   0.0738   0.0621   2.2297   0.8879   2.6627   0.9366 -0.4329174 1.290594 
1 1 1   40   17    0 o   5.4990   0.5460   0.3226   0.0828   0.3226   0.0828   0.3226   0.0828   5.4990   0.7722   5.4990   0.7722 0.000000 0.000000 
1 1 1   40   17    1 o   3.0647   0.7506   0.1035   0.0564   0.1176   0.0781   0.0882   0.0817   3.2117   1.0533   2.9177   1.0696 0.2939422 1.501190 
1 1 1   40   17    2 o   2.5806   0.7435   0.0467   0.0604   0.0567   0.0812   0.0344   0.0905   2.6262   1.0409   2.5351   1.0618 0.9111071E-01 1.486923 
1 1 1   40   17    3 o   4.9639   0.6031   0.2803   0.0561   0.1728   0.0790   0.3896   0.0796   3.8467   1.0128   6.0810   0.6549 -2.234299 1.206116 
1 1 1   40   17    4 o   2.1245   0.6689  -0.0175   0.0583  -0.0480   0.0826   0.0128   0.0822   1.9495   0.9005   2.2995   0.9893 -0.3500248 1.337765 
1 1 1   40   17    5 o   2.9267   0.7292   0.0877   0.0556   0.0436   0.0792   0.1304   0.0780   2.4986   1.0136   3.3548   1.0486 -0.8562829 1.458368 
1 1 1   40   17    6 o   3.1661   0.7294   0.1044   0.0572   0.0426   0.0784   0.1746   0.0835   2.4829   1.0080   3.8493   1.0545 -1.366445 1.458735 
1 1 1   40   17    7 o   2.8445   0.7425   0.0761   0.0595   0.0186   0.0884   0.1239   0.0806   2.4052   1.0298   3.2838   1.0700 -0.8785548 1.485074 
1 1 1   40   17    8 o   2.7018   0.7181   0.0570   0.0573   0.1199   0.0808  -0.0067   0.0814   3.2402   1.0718   2.1634   0.9561 1.076787 1.436261 
1 1 1   40   17    9 o   2.1602   0.6746  -0.0152   0.0582  -0.0518   0.0796   0.0267   0.0853   1.8907   0.8775   2.4298   1.0249 -0.5391262 1.349211 
1 1 1   40   17   10 o   2.1091   0.6509  -0.0164   0.0543  -0.0669   0.0747   0.0401   0.0791   1.7487   0.8226   2.4694   1.0089 -0.7207606 1.301701 
1 1 1   40   17   11 o   2.6869   0.6998   0.0682   0.0515   0.1016   0.0710   0.0311   0.0748   3.0183   1.0044   2.3555   0.9747 0.6627436 1.399606 
1 1 1   40   17   12 o   3.8618   0.6438   0.1718   0.0491   0.1966   0.0676   0.1440   0.0716   4.1971   0.8345   3.5264   0.9804 0.6706595 1.287525 
1 1 1   40   17   13 o   2.7308   0.6891   0.0755   0.0486   0.1010   0.0678   0.0487   0.0696   3.0059   0.9819   2.4558   0.9670 0.5501771 1.378107 
1 1 1   40   17   14 o   2.8627   0.6347   0.0817   0.0462   0.1498   0.0652   0.0132   0.0654   3.6236   0.9025   2.1018   0.8926 1.521827 1.269350 
1 1 1   40   17   15 o   2.5775   0.6562   0.0655   0.0440   0.0855   0.0616   0.0447   0.0628   2.8019   0.9357   2.3531   0.9202 0.4487538 1.312394 
1 1 1   40   17   16 o   2.5651   0.6594   0.0652   0.0438   0.0662   0.0629   0.0641   0.0610   2.5834   0.9397   2.5469   0.9254 0.3651476E-01 1.318863 
1 1 1   40   17   17 o   2.8554   0.8243   0.0618   0.0749   0.0408   0.1080   0.0812   0.1039   2.7296   1.1524   2.9812   1.1790 -0.2516298 1.648690 
1 1 1   40   18    0 o   1.6639   0.7335   0.0272   0.0681   0.0272   0.0681   0.0272   0.0681   1.6639   1.0373   1.6639   1.0373 0.000000 0.000000 
1 1 1   40   18    1 o   1.9539   0.6072  -0.0119   0.0464  -0.0379   0.0629   0.0192   0.0688   1.7167   0.7904   2.1912   0.9220 -0.4745058 1.214468 
1 1 1   40   18    2 o   2.6325   0.6601   0.0711   0.0437   0.0641   0.0618   0.0781   0.0618   2.5520   0.9306   2.7129   0.9363 -0.1608968 1.320112 
1 1 1   40   18    3 o   1.9875   0.6104  -0.0052   0.0468   0.0270   0.0630  -0.0450   0.0699   2.1889   0.8984   1.7860   0.8265 0.4029263 1.220746 
1 1 1   40   18    4 o   3.5951   0.6149   0.1476   0.0443   0.1809   0.0621   0.1129   0.0633   4.0392   0.7965   3.1510   0.9369 0.8882082 1.229757 
1 1 1   40   18    5 o   2.0205   0.6154  -0.0010   0.0464   0.0301   0.0659  -0.0317   0.0654   2.2489   0.9202   1.7920   0.8173 0.4568480 1.230766 
1 1 1   40   18    6 o   2.1275   0.6285   0.0144   0.0458  -0.0137   0.0641   0.0437   0.0654   1.8852   0.8391   2.3698   0.9360 -0.4845214 1.257017 
1 1 1   40   18    7 o   3.1724   0.6310   0.1140   0.0432   0.1492   0.0606   0.0775   0.0617   3.6393   0.8474   2.7055   0.9353 0.9337792 1.262098 
1 1 1   40   18    8 o   2.6216   0.6631   0.0639   0.0459   0.0281   0.0629   0.1045   0.0670   2.1971   0.8991   3.0461   0.9747 -0.8489971 1.326110 
1 1 1   40   18    9 o   1.8094   0.5882  -0.0505   0.0505  -0.0035   0.0702  -0.1011   0.0728   2.0423   0.8964   1.5766   0.7618 0.4656471 1.176329 
1 1 1   41    1    0 o   11.486   1.3749   1.4390   0.4123   1.4390   0.4123   1.4390   0.4123   11.486   1.9444   11.486   1.9444 0.000000 0.000000 
1 1 1   41    1    1 o   13.900   1.0787   1.9983   0.2943   2.4874   0.4235   1.5414   0.4093   15.595   1.3577   12.205   1.6767 3.389851 2.157440 
1 1 1   41    1    2 o   10.647   1.4574   1.2241   0.3024   1.3546   0.4156   1.0774   0.4408   11.405   1.8221   9.8877   2.2750 1.517614 2.914703 
1 1 1   41    1    3 o   5.2706   1.5706   0.0571   0.2861  -0.0637   0.4060   0.1763   0.4033   4.8925   2.1514   5.6487   2.2888 -0.7562160 3.141172 
1 1 1   41    1    4 o   31.572   0.5568   10.039   0.3514   10.428   0.5046   9.6718   0.4897   32.167   0.7843   30.977   0.7904 1.190771 1.113518 
1 1 1   41    1    5 f   16.474   0.9153   2.7786   0.3008   2.5731   0.4278   2.9796   0.4230   15.856   1.3491   17.093   1.2373 -1.237661 1.830579 
1 1 1   41    1    6 o   27.542   0.6017   7.6516   0.3311   7.1749   0.4616   8.1566   0.4751   26.655   0.8659   28.430   0.8356 -1.774513 1.203333 
1 1 1   41    1    7 o   15.992   0.9694   2.6312   0.3078   2.5316   0.4584   2.7130   0.4154   15.689   1.4609   16.295   1.2746 -0.6065521 1.938745 
1 1 1   41    1    8 o   13.021   1.0771   1.7497   0.2802   1.7314   0.4034   1.7668   0.3896   12.946   1.5582   13.096   1.4874 -0.1505718 2.154166 
1 1 1   41    1    9 o   5.3562   1.5434   0.0539   0.2796   0.3717   0.4037  -0.2392   0.3877   6.4089   2.3739   4.3036   1.9733 2.105243 3.086895 
1 1 1   41    1   10 o   8.2267   1.6528   0.7597   0.3014   1.0328   0.4066   0.4266   0.4491   9.6762   2.1568   6.7772   2.5050 2.898933 3.305560 
1 1 1   41    1   11 o   28.764   0.5859   8.3565   0.3371   8.3879   0.4787   8.3256   0.4747   28.817   0.8306   28.711   0.8266 0.1058426 1.171845 
1 1 1   41    1   12 o   28.126   0.5820   7.9881   0.3273   8.2905   0.4679   7.6984   0.4580   28.649   0.8165   27.603   0.8296 1.046345 1.164052 
1 1 1   41    1   13 o   9.1566   1.6474   0.9187   0.3088   1.2791   0.4630   0.6297   0.4146   10.728   2.2317   7.5856   2.4238 3.141948 3.294751 
1 1 1   41    1   14 o   5.7653   1.5715   0.2672   0.2565   0.2221   0.3719   0.3081   0.3543   5.6188   2.2278   5.9118   2.2170 -0.2930517 3.142943 
1 1 1   41    1   15 o   18.109   0.7152   3.3344   0.2583   3.3853   0.3812   3.2912   0.3512   18.226   1.0459   17.993   0.9759 0.2332039 1.430499 
1 1 1   41    1   16 o   18.165   0.6829   3.3400   0.2468   3.5043   0.3720   3.2109   0.3298   18.550   1.0028   17.779   0.9273 0.7702255 1.365839 
1 1 1   41    1   17 o   6.5296   1.4369   0.4603   0.2121   0.3389   0.3019   0.5786   0.2982   5.8448   2.0647   7.2144   1.9990 -1.369616 2.873821 
1 1 1   41    1   18 o   11.657   0.8989   1.4127   0.2073   1.1876   0.2941   1.6351   0.2924   10.696   1.3747   12.618   1.1585 -1.921416 1.797792 
1 1 1   41    1   19 o   19.751   0.5444   3.9480   0.2148   3.9986   0.3129   3.9029   0.2953   19.865   0.7876   19.637   0.7519 0.2276154 1.088891 
1 1 1   41    1   20 o   8.5716   1.1510   0.7995   0.1921   0.9151   0.2678   0.6770   0.2756   9.3447   1.4327   7.7985   1.8020 1.546230 2.302091 
1 1 1   41    1   21 o   15.817   0.6127   2.5505   0.1937   2.6562   0.2752   2.4467   0.2727   16.147   0.8522   15.487   0.8805 0.6595020 1.225374 
1 1 1   41    1   22 o   5.5299   1.2259   0.2828   0.1798   0.5826   0.2512  -0.0322   0.2575   7.1870   1.7594   3.8729   1.7075 3.314095 2.451746 
1 1 1   41    1   23 o   16.858   0.5995   2.8870   0.2013   2.7051   0.2705   3.1130   0.3015   16.273   0.8312   17.443   0.8642 -1.169264 1.199041 
1 1 1   41    1   24 o   14.909   0.6501   2.2942   0.1930   2.4322   0.2667   2.1424   0.2797   15.404   0.8656   14.413   0.9701 0.9916449 1.300142 
1 1 1   41    1   25 o   3.9956   1.2225   0.0203   0.1789   0.0062   0.2429   0.0370   0.2644   3.8655   1.6821   4.1257   1.7744 -0.2602527 2.444979 
1 1 1   41    1   26 f   6.9279   1.2530   0.5447   0.1761   0.4081   0.2342   0.7221   0.2670   5.9405   1.8091   7.9153   1.7343 -1.974790 2.506065 
1 1 1   41    1   27 o   13.227   0.5991   1.8086   0.1581   1.7251   0.2285   1.8853   0.2188   12.916   0.8847   13.539   0.8082 -0.6233721 1.198275 
1 1 1   41    1   28 o   4.6855   1.2052   0.2268   0.1468   0.2637   0.2109   0.1922   0.2045   4.9126   1.7268   4.4584   1.6817 0.4541340 2.410376 
1 1 1   41    1   29 o   7.2831   1.0475   0.6051   0.1470   0.6202   0.2166   0.5923   0.2001   7.3410   1.5259   7.2251   1.4354 0.1158624 2.094939 
1 1 1   41    1   30 f   11.717   0.5711   1.4206   0.1337   1.3545   0.1844   1.4940   0.1942   11.430   0.8064   12.004   0.8088 -0.5732498 1.142161 
1 1 1   41    1   31 o   3.3686   1.0176   0.0355   0.1218   0.0096   0.1724   0.0613   0.1720   3.2458   1.4147   3.4913   1.4631 -0.2455332 2.035233 
1 1 1   41    1   32 o   3.9723   1.0623   0.1400   0.1259   0.2466   0.1648  -0.0093   0.1951   4.6199   1.5306   3.3248   1.4734 1.295095 2.124534 
1 1 1   41    1   33 o   7.8537   0.7786   0.6891   0.1155   0.8434   0.1609   0.5251   0.1659   8.9244   0.9015   6.7829   1.2697 2.141516 1.557210 
1 1 1   41    1   34 o   7.0249   0.8052   0.5542   0.1098   0.5976   0.1521   0.5070   0.1587   7.4139   1.0256   6.6359   1.2416 0.7780437 1.610465 
1 1 1   41    1   35 o   3.5818   0.9856   0.1245   0.1025   0.1589   0.1442   0.0894   0.1457   3.8068   1.4169   3.3568   1.3703 0.4500012 1.971112 
1 1 1   41    1   36 o   4.4058   0.9898   0.2428   0.0980   0.2558   0.1396   0.2302   0.1376   4.5112   1.4011   4.3004   1.3986 0.2107582 1.979639 
1 1 1   41    1   37 o   3.8468   0.9541   0.1805   0.0914   0.2076   0.1287   0.1528   0.1299   4.0671   1.3525   3.6265   1.3460 0.4405396 1.908127 
1 1 1   41    1   38 o   6.5697   0.6439   0.4779   0.0842   0.5111   0.1169   0.4422   0.1214   6.8443   0.8539   6.2951   0.9639 0.5492558 1.287746 
1 1 1   41    1   39 o   3.7121   0.8624   0.1630   0.0824   0.2447   0.1091   0.0546   0.1257   4.4783   1.1954   2.9459   1.2434 1.532404 1.724834 
1 1 1   41    1   40 f   2.9327   0.8073   0.0685   0.0735   0.1348   0.1003  -0.0083   0.1079   3.4186   1.1919   2.4468   1.0890 0.9718118 1.614501 
1 1 1   41    1   41 o   4.1850   0.7753   0.2130   0.0676   0.2641   0.0917   0.1520   0.1001   4.7884   0.9907   3.5815   1.1929 1.206894 1.550670 
1 1 1   41    1   42 o   3.4249   0.7441   0.1161   0.0656   0.0089   0.0897   0.2389   0.0960   2.3564   1.0237   4.4935   1.0801 -2.137125 1.488176 
1 1 1   41    1   43 o   4.9414   0.6365   0.2736   0.0604   0.2597   0.0816   0.2904   0.0898   4.8118   0.8810   5.0710   0.9188 -0.2591887 1.272991 
1 1 1   41    1   44 o   3.5425   0.7468   0.1439   0.0576   0.1103   0.0779   0.1846   0.0856   3.1309   1.0522   3.9541   1.0600 -0.8231885 1.493588 
1 1 1   41    1   45 o   3.6035   0.7077   0.1486   0.0536   0.1136   0.0729   0.1898   0.0790   3.1607   1.0169   4.0464   0.9845 -0.8856807 1.415389 
1 1 1   41    1   46 f   2.4793   0.7064   0.0445   0.0539   0.0487   0.0749   0.0400   0.0775   2.5043   0.9976   2.4543   1.0003 0.4996371E-01 1.412741 
1 1 1   41    1   47 o   3.0231   0.6799   0.1021   0.0472   0.1265   0.0662   0.0767   0.0674   3.3208   0.9486   2.7253   0.9743 0.5955048 1.359856 
1 1 1   41    1   48 o   2.7019   0.6514   0.0743   0.0431   0.0479   0.0585   0.1058   0.0638   2.3449   0.8949   3.0589   0.9469 -0.7140203 1.302827 
1 1 1   41    1   49 o   2.4207   0.6224   0.0525   0.0422   0.0879   0.0555   0.0043   0.0649   2.8164   0.8855   2.0251   0.8750 0.7912827 1.244892 
1 1 1   41    2    0 f   31.069   0.5139   9.7053   0.4510   9.7053   0.4510   9.7053   0.4510   31.069   0.7268   31.069   0.7268 0.000000 0.000000 
1 1 1   41    2    1 o   8.6205   1.5381   0.8236   0.2654   0.8012   0.3759   0.8458   0.3746   8.4997   2.1963   8.7414   2.1540 -0.2416983 3.076218 
1 1 1   41    2    2 f   27.224   0.5854   7.4878   0.3181   8.1437   0.4538   6.8546   0.4459   28.405   0.7988   26.042   0.8561 2.362782 1.170899 
1 1 1   41    2    3 o   15.302   0.9062   2.3949   0.2772   2.4970   0.4004   2.3010   0.3840   15.615   1.2822   14.990   1.2809 0.6249266 1.812419 
1 1 1   41    2    4 o   15.282   0.9092   2.3840   0.2773   2.6213   0.4049   2.1744   0.3804   16.002   1.2652   14.563   1.3062 1.438815 1.818473 
1 1 1   41    2    5 o   12.843   1.0528   1.7045   0.2704   1.7217   0.3831   1.6874   0.3818   12.909   1.4837   12.777   1.4941 0.1320219 2.105629 
1 1 1   41    2    6 o   8.3719   1.5747   0.7807   0.2697   0.6829   0.3815   0.8785   0.3814   7.8510   2.2896   8.8929   2.1624 -1.041845 3.149325 
1 1 1   41    2    7 o   15.195   0.9679   2.3547   0.2895   2.4982   0.4568   2.2585   0.3742   15.545   1.4692   14.845   1.2604 0.7004261 1.935724 
1 1 1   41    2    8 o   21.324   0.6729   4.6092   0.2868   4.3693   0.3998   4.8634   0.4115   20.749   0.9634   21.898   0.9397 -1.149582 1.345794 
1 1 1   41    2    9 o   5.1499   1.5000   0.0713   0.2610  -0.1448   0.3651   0.2974   0.3734   4.3646   1.9703   5.9353   2.2624 -1.570693 3.000098 
1 1 1   41    2   10 o   14.429   0.9458   2.1369   0.2719   2.4121   0.3975   1.8948   0.3729   15.311   1.2980   13.547   1.3761 1.764146 1.891675 
1 1 1   41    2   11 o   8.2032   1.5516   0.7303   0.2678   1.0526   0.4018   0.4726   0.3592   9.7125   2.1269   6.6940   2.2596 3.018474 3.103105 
1 1 1   41    2   12 o   21.180   0.6384   4.5589   0.2697   4.4694   0.3943   4.6376   0.3696   20.971   0.9401   21.389   0.8640 -0.4176788 1.276852 
1 1 1   41    2   13 o   5.6669   1.5340   0.2649   0.2430   0.3350   0.3567   0.2041   0.3320   6.0065   2.2300   5.3272   2.1071 0.6792746 3.067981 
1 1 1   41    2   14 o   10.424   1.1875   1.1809   0.2367   0.9830   0.3471   1.3529   0.3236   9.4405   1.9051   11.407   1.4182 -1.966553 2.375038 
1 1 1   41    2   15 o   10.217   1.0269   1.0951   0.2084   0.9668   0.2978   1.2182   0.2917   9.5970   1.5514   10.836   1.3457 -1.239483 2.053736 
1 1 1   41    2   16 o   12.135   0.8541   1.5241   0.2066   1.4308   0.2979   1.6106   0.2868   11.757   1.2667   12.513   1.1459 -0.7551117 1.708155 
1 1 1   41    2   17 o   10.223   0.9829   1.0969   0.1996   0.9581   0.2825   1.2354   0.2822   9.5449   1.4799   10.902   1.2940 -1.357147 1.965847 
1 1 1   41    2   18 o   8.4625   1.1576   0.7880   0.1885   0.7567   0.2717   0.8172   0.2619   8.2684   1.7011   8.6566   1.5704 -0.3882160 2.315151 
1 1 1   41    2   19 o   11.547   0.8150   1.3814   0.1881   1.4528   0.2713   1.3153   0.2610   11.837   1.1459   11.258   1.1591 0.5789537 1.629921 
1 1 1   41    2   20 o   5.4695   1.3311   0.3174   0.1767   0.3325   0.2493   0.3023   0.2504   5.5589   1.8825   5.3802   1.8824 0.1786346 2.662188 
1 1 1   41    2   21 o   18.816   0.4975   3.5959   0.1871   3.3978   0.2619   3.8021   0.2673   18.282   0.7163   19.350   0.6907 -1.068287 0.9950610 
1 1 1   41    2   22 o   9.3914   0.9254   0.9407   0.1722   0.8151   0.2467   1.0598   0.2404   8.7327   1.4126   10.050   1.1958 -1.317346 1.850831 
1 1 1   41    2   23 o   7.4518   1.1267   0.6254   0.1631   0.6976   0.2344   0.5577   0.2270   7.9053   1.5375   6.9984   1.6474 0.9069009 2.253419 
1 1 1   41    2   24 o   14.253   0.5686   2.0825   0.1620   2.1952   0.2333   1.9777   0.2250   14.628   0.7974   13.879   0.8106 0.7494917 1.137105 
1 1 1   41    2   25 o   8.9428   0.9437   0.8629   0.1685   0.8610   0.2318   0.8649   0.2454   8.9519   1.2947   8.9336   1.3732 0.1829910E-01 1.887348 
1 1 1   41    2   26 o   11.035   0.7364   1.2807   0.1625   1.2602   0.2262   1.3025   0.2335   10.948   1.0329   11.121   1.0500 -0.1727915 1.472884 
1 1 1   41    2   27 o   8.4447   0.9443   0.7913   0.1539   0.9170   0.2176   0.6654   0.2177   9.2485   1.1764   7.6410   1.4776 1.607534 1.888673 
1 1 1   41    2   28 o   5.5499   1.1463   0.3364   0.1448   0.1654   0.1915   0.5652   0.2214   4.1946   1.6141   6.9052   1.6280 -2.710541 2.292580 
1 1 1   41    2   29 o   4.4433   1.1793   0.2040   0.1412   0.1912   0.1896   0.2199   0.2115   4.3231   1.6218   4.5634   1.7127 -0.2402635 2.358667 
1 1 1   41    2   30 o   7.8011   0.9304   0.6708   0.1387   0.6236   0.1764   0.7473   0.2245   7.5699   1.1651   8.0323   1.4508 -0.4623680 1.860726 
1 1 1   41    2   31 o   4.1776   1.0623   0.1760   0.1214   0.2892   0.1689   0.0547   0.1748   4.9159   1.5439   3.4393   1.4596 1.476568 2.124648 
1 1 1   41    2   32 o   5.2977   1.0264   0.3421   0.1131   0.3882   0.1555   0.2902   0.1649   5.7156   1.3747   4.8798   1.5246 0.8358021 2.052899 
1 1 1   41    2   33 o   8.6776   0.6158   0.8032   0.1066   0.7346   0.1472   0.8789   0.1547   8.2766   0.8895   9.0786   0.8517 -0.8020639 1.231561 
1 1 1   41    2   34 o   7.3419   0.6840   0.5925   0.1001   0.6031   0.1371   0.5806   0.1465   7.4420   0.9214   7.2417   1.0112 0.2002692 1.368056 
1 1 1   41    2   35 o   8.6934   0.5452   0.8085   0.0947   0.7870   0.1306   0.8325   0.1376   8.5787   0.7610   8.8082   0.7809 -0.2294846 1.090382 
1 1 1   41    2   36 o   5.4626   0.8337   0.3619   0.0918   0.2262   0.1288   0.5020   0.1309   4.2277   1.3509   6.6976   0.9774 -2.469910 1.667436 
1 1 1   41    2   37 o   3.4754   0.9035   0.1369   0.0823   0.1302   0.1123   0.1446   0.1209   3.4064   1.2538   3.5443   1.3011 -0.1379437 1.806946 
1 1 1   41    2   38 o   6.1400   0.6170   0.4112   0.0756   0.3754   0.1037   0.4519   0.1104   5.8467   0.8866   6.4332   0.8582 -0.5864673 1.233919 
1 1 1   41    2   39 o   5.1281   0.7464   0.3044   0.0731   0.2913   0.0952   0.3231   0.1142   5.0439   0.9783   5.2123   1.1276 -0.1684818 1.492814 
1 1 1   41    2   40 o   2.5978   0.7694   0.0276   0.0690  -0.0196   0.0955   0.0792   0.0999   2.2545   1.0133   2.9411   1.1581 -0.6866152 1.538840 
1 1 1   41    2   41 o   2.7055   0.7652   0.0327   0.0683  -0.0454   0.0933   0.1229   0.1003   2.0997   0.9650   3.3114   1.1878 -1.211701 1.530416 
1 1 1   41    2   42 o   6.3842   0.4467   0.4254   0.0566   0.4096   0.0748   0.4466   0.0865   6.2626   0.5968   6.5058   0.6647 -0.2432389 0.8933356 
1 1 1   41    2   43 o   2.1139   0.6703  -0.0199   0.0591  -0.0036   0.0813  -0.0381   0.0861   2.1818   0.9609   2.0460   0.9347 0.1357810 1.340519 
1 1 1   41    2   44 o   2.2935   0.6916   0.0161   0.0559   0.0065   0.0761   0.0272   0.0822   2.1859   0.9463   2.4011   1.0090 -0.2151885 1.383271 
1 1 1   41    2   45 o   6.7759   0.3547   0.4684   0.0478   0.5233   0.0725   0.4263   0.0635   7.1196   0.5091   6.4322   0.4939 0.6874223 0.7093261 
1 1 1   41    2   46 o   2.4072   0.6705   0.0436   0.0481   0.0223   0.0679   0.0651   0.0682   2.2068   0.9219   2.6076   0.9738 -0.4007514 1.340906 
1 1 1   41    2   47 o   1.9042   0.5986  -0.0127   0.0458  -0.0025   0.0644  -0.0232   0.0652   1.9696   0.8616   1.8389   0.8311 0.1306779 1.197116 
1 1 1   41    2   48 o   3.7170   0.5417   0.1525   0.0388   0.1501   0.0525   0.1554   0.0576   3.6973   0.7365   3.7366   0.7945 -0.3929663E-01 1.083352 
1 1 1   41    3    0 o   4.2126   1.7514   0.2378   0.3467   0.2378   0.3467   0.2378   0.3467   4.2126   2.4768   4.2126   2.4768 0.000000 0.000000 
1 1 1   41    3    1 o   6.1938   1.5627   0.3761   0.2455   0.3187   0.3475   0.4332   0.3468   5.9184   2.2002   6.4692   2.2199 -0.5508184 3.125490 
1 1 1   41    3    2 o   6.7887   1.5501   0.4843   0.2507   0.6802   0.3509   0.2799   0.3584   7.7960   2.1714   5.7814   2.2128 2.014595 3.100223 
1 1 1   41    3    3 o   11.197   1.1228   1.3098   0.2513   1.2928   0.3482   1.3284   0.3630   11.128   1.5644   11.265   1.6111 -0.1374722 2.245659 
1 1 1   41    3    4 o   14.376   0.8470   2.1182   0.2433   2.2444   0.3501   2.0002   0.3384   14.794   1.1831   13.958   1.2123 0.8365240 1.693908 
1 1 1   41    3    5 f   9.8586   1.2259   1.0367   0.2355   0.9083   0.3246   1.1795   0.3423   9.1081   1.8461   10.609   1.6134 -1.500928 2.451745 
1 1 1   41    3    6 o   13.698   0.9312   1.9373   0.2551   1.9370   0.3628   1.9375   0.3587   13.695   1.3246   13.701   1.3091 -0.6823540E-02 1.862326 
1 1 1   41    3    7 o   6.8310   1.5652   0.5055   0.2449   0.4489   0.3424   0.5648   0.3505   6.5209   2.2062   7.1412   2.2209 -0.6203680 3.130386 
1 1 1   41    3    8 o   11.458   1.0993   1.3912   0.2463   1.2804   0.3809   1.4708   0.3230   11.000   1.7313   11.917   1.3552 -0.9174004 2.198624 
1 1 1   41    3    9 o   13.268   0.9093   1.7978   0.2395   1.9848   0.3673   1.6596   0.3158   13.848   1.3264   12.689   1.2443 1.159184 1.818671 
1 1 1   41    3   10 o   20.047   0.6045   4.0707   0.2411   4.1611   0.3613   3.9981   0.3238   20.234   0.8927   19.861   0.8153 0.3738308 1.208944 
1 1 1   41    3   11 o   10.849   1.0885   1.2362   0.2349   1.4039   0.3372   1.0782   0.3274   11.591   1.4546   10.106   1.6198 1.485096 2.177061 
1 1 1   41    3   12 o   9.8801   1.0607   1.0257   0.2089   1.1250   0.2977   0.9292   0.2934   10.372   1.4349   9.3882   1.5624 0.9837990 2.121341 
1 1 1   41    3   13 o   8.7257   1.1553   0.8239   0.1970   0.7388   0.2795   0.9079   0.2776   8.1639   1.7620   9.2875   1.4947 -1.123579 2.310550 
1 1 1   41    3   14 f   8.2540   1.1942   0.7466   0.1938   0.9129   0.2764   0.5858   0.2718   9.2994   1.4861   7.2087   1.8698 2.090746 2.388393 
1 1 1   41    3   15 o   4.7739   1.3288   0.1661   0.1886   0.0898   0.2679   0.2409   0.2654   4.4247   1.8384   5.1232   1.9193 -0.6985192 2.657656 
1 1 1   41    3   16 o   9.6667   0.9624   0.9907   0.1847   0.8925   0.2672   1.0807   0.2557   9.1686   1.4570   10.165   1.2579 -0.9961767 1.924894 
1 1 1   41    3   17 o   6.1528   1.3248   0.4237   0.1813   0.3175   0.2544   0.5335   0.2585   5.4756   1.8989   6.8300   1.8479 -1.354446 2.649688 
1 1 1   41    3   18 o   11.929   0.7639   1.4866   0.1805   1.2714   0.2569   1.6965   0.2538   11.036   1.1640   12.823   0.9896 -1.787035 1.527779 
1 1 1   41    3   19 o   5.5383   1.2884   0.3337   0.1682   0.2463   0.2361   0.4239   0.2398   4.9823   1.8191   6.0944   1.8252 -1.112121 2.576899 
1 1 1   41    3   20 o   9.7595   0.8350   1.0044   0.1623   0.9238   0.2324   1.0812   0.2269   9.3506   1.2425   10.168   1.1158 -0.8179102 1.669976 
1 1 1   41    3   21 o   5.5950   1.3060   0.3447   0.1681   0.2884   0.2194   0.4248   0.2616   5.1486   1.7657   6.0414   1.9248 -0.8928609 2.612000 
1 1 1   41    3   22 o   5.1682   1.2484   0.2905   0.1624   0.3994   0.2187   0.1566   0.2426   5.8663   1.7406   4.4701   1.7900 1.396207 2.496717 
1 1 1   41    3   23 o   8.6880   0.9424   0.8166   0.1566   0.6202   0.2113   1.0557   0.2332   7.4112   1.4777   9.9648   1.1700 -2.553608 1.884824 
1 1 1   41    3   24 o   5.0427   1.1096   0.2600   0.1502   0.4982   0.2033  -0.0262   0.2229   6.5536   1.5695   3.5318   1.5689 3.021748 2.219153 
1 1 1   41    3   25 o   6.8665   1.0735   0.5428   0.1441   0.4400   0.1982   0.6581   0.2098   6.1149   1.6013   7.6180   1.4300 -1.503109 2.146909 
1 1 1   41    3   26 o   9.9750   0.7041   1.0549   0.1398   1.1043   0.1924   0.9995   0.2036   10.254   0.9382   9.6962   1.0500 0.5574179 1.408107 
1 1 1   41    3   27 o   4.6434   1.1533   0.2331   0.1387   0.3370   0.1944   0.1255   0.1979   5.3072   1.6547   3.9796   1.6070 1.327650 2.306628 
1 1 1   41    3   28 o   4.0042   1.1386   0.1333   0.1393   0.1555   0.2051   0.1142   0.1899   4.1511   1.6516   3.8573   1.5676 0.2937684 2.277159 
1 1 1   41    3   29 o   3.5136   1.0471   0.0544   0.1279  -0.0121   0.1778   0.1258   0.1841   3.1629   1.4036   3.8642   1.5543 -0.7013781 2.094241 
1 1 1   41    3   30 o   3.1847   0.9801  -0.0041   0.1200  -0.0950   0.1633   0.1026   0.1769   2.7043   1.2558   3.6651   1.5051 -0.9608858 1.960245 
1 1 1   41    3   31 o   4.1035   1.0529   0.1856   0.1222   0.2859   0.1577   0.0347   0.1933   4.8078   1.4885   3.3992   1.4897 1.408640 2.105865 
1 1 1   41    3   32 o   9.1189   0.5934   0.8969   0.1073   0.9962   0.1495   0.7912   0.1542   9.6907   0.7713   8.5471   0.9019 1.143672 1.186704 
1 1 1   41    3   33 o   3.4360   0.9478   0.1147   0.0979   0.1753   0.1342   0.0459   0.1431   3.8341   1.3742   3.0379   1.3058 0.7962027 1.895645 
1 1 1   41    3   34 o   3.8908   0.9512   0.1829   0.0918   0.1321   0.1274   0.2376   0.1323   3.4650   1.3215   4.3165   1.3685 -0.8514979 1.902416 
1 1 1   41    3   35 o   6.0896   0.7115   0.4219   0.0845   0.4490   0.1189   0.3942   0.1202   6.3633   0.9341   5.8159   1.0734 0.5474005 1.422958 
1 1 1   41    3   36 o   3.7601   0.8996   0.1685   0.0837   0.1058   0.1208   0.2266   0.1162   3.2490   1.2754   4.2712   1.2691 -1.022262 1.799231 
1 1 1   41    3   37 o   3.9178   0.8459   0.1850   0.0758   0.2493   0.1062   0.1181   0.1083   4.5404   1.1641   3.2952   1.2276 1.245222 1.691794 
1 1 1   41    3   38 o   2.2175   0.7296  -0.0661   0.0788  -0.0542   0.1091  -0.0790   0.1139   2.2418   1.0354   2.1931   1.0281 0.4866004E-01 1.459162 
1 1 1   41    3   39 o   2.7693   0.8241   0.0455   0.0770   0.0585   0.0983   0.0249   0.1238   2.7733   1.1277   2.7654   1.2021 0.7878542E-02 1.648251 
1 1 1   41    3   40 o   3.6968   0.8122   0.1573   0.0675   0.1122   0.0901   0.2151   0.1020   3.1813   1.1275   4.2123   1.1694 -1.030952 1.624466 
1 1 1   41    3   41 o   3.7046   0.7826   0.1673   0.0646   0.2025   0.0833   0.1140   0.1025   4.1691   1.0087   3.2402   1.1969 0.9289191 1.565227 
1 1 1   41    3   42 o   2.5437   0.7310   0.0362   0.0595  -0.0021   0.0803   0.0831   0.0888   2.1790   0.9574   2.9083   1.1050 -0.7292814 1.462000 
1 1 1   41    3   43 o   2.1998   0.6733   0.0057   0.0549   0.0203   0.0749  -0.0112   0.0808   2.2716   0.9595   2.1281   0.9450 0.1435926 1.346694 
1 1 1   41    3   44 o   2.2449   0.6587   0.0168   0.0512   0.0582   0.0705  -0.0292   0.0743   2.5532   0.9804   1.9366   0.8800 0.6166711 1.317404 
1 1 1   41    3   45 o   3.5312   0.6472   0.1416   0.0460   0.1296   0.0620   0.1563   0.0686   3.3714   0.9015   3.6909   0.9288 -0.3195338 1.294384 
1 1 1   41    3   46 o   3.2420   0.6405   0.1203   0.0433   0.1313   0.0589   0.1074   0.0639   3.4045   0.8638   3.0795   0.9460 0.3249950 1.281069 
1 1 1   41    3   47 o   1.7526   0.5650  -0.0312   0.0441  -0.0471   0.0623  -0.0152   0.0625   1.6549   0.7713   1.8504   0.8258 -0.1954219 1.130010 
1 1 1   41    4    0 o   18.078   0.6570   3.3238   0.3340   3.3238   0.3340   3.3238   0.3340   18.078   0.9291   18.078   0.9291 0.000000 0.000000 
1 1 1   41    4    1 o   11.424   0.9893   1.3630   0.2251   1.4994   0.3182   1.2262   0.3185   12.022   1.3233   10.826   1.4711 1.196085 1.978683 
1 1 1   41    4    2 o   16.035   0.7443   2.6327   0.2387   2.6582   0.3365   2.6068   0.3385   16.116   1.0441   15.953   1.0609 0.1625404 1.488534 
1 1 1   41    4    3 o   7.1166   1.4814   0.5683   0.2251   0.5386   0.3137   0.5998   0.3230   6.9412   2.0896   7.2920   2.1005 -0.3508649 2.962855 
1 1 1   41    4    4 o   5.6624   1.4847   0.2962   0.2257   0.3665   0.3178   0.2245   0.3207   5.9970   2.1183   5.3277   2.0811 0.6692834 2.969497 
1 1 1   41    4    5 o   7.3688   1.4498   0.6126   0.2224   0.5376   0.3118   0.6904   0.3173   6.9243   2.0829   7.8133   2.0173 -0.8889904 2.899614 
1 1 1   41    4    6 o   9.1743   1.2403   0.9204   0.2219   0.7498   0.3121   1.0947   0.3155   8.1641   1.9378   10.185   1.5487 -2.020431 2.480690 
1 1 1   41    4    7 o   9.8572   1.1711   1.0481   0.2251   1.1614   0.3216   0.9392   0.3151   10.487   1.5333   9.2274   1.7706 1.259607 2.342221 
1 1 1   41    4    8 o   20.800   0.5693   4.3896   0.2358   4.4624   0.3514   4.3299   0.3180   20.943   0.8390   20.657   0.7698 0.2852631 1.138627 
1 1 1   41    4    9 o   18.887   0.5879   3.6271   0.2219   3.7201   0.3221   3.5432   0.3061   19.113   0.8425   18.662   0.8202 0.4509907 1.175809 
1 1 1   41    4   10 f   11.764   0.7967   1.4334   0.1872   1.3625   0.2665   1.5024   0.2630   11.465   1.1623   12.064   1.0898 -0.5999651 1.593351 
1 1 1   41    4   11 o   5.2341   1.3489   0.2680   0.1834   0.2666   0.2623   0.2694   0.2567   5.2358   1.9170   5.2324   1.8981 0.3414154E-02 2.697727 
1 1 1   41    4   12 o   6.0961   1.3463   0.4158   0.1841   0.4878   0.2589   0.3423   0.2617   6.5447   1.8790   5.6475   1.9287 0.8972454 2.692636 
1 1 1   41    4   13 o   9.6088   0.9211   0.9716   0.1769   0.9250   0.2480   1.0200   0.2524   9.3662   1.3238   9.8514   1.2812 -0.4851580 1.842272 
1 1 1   41    4   14 o   3.9787   1.2337  -0.0158   0.1893   0.0498   0.2514  -0.1018   0.2877   4.1164   1.7488   3.8411   1.7406 0.2752426 2.467432 
1 1 1   41    4   15 o   13.937   0.6769   1.9939   0.1882   1.8726   0.2560   2.1366   0.2777   13.481   0.9496   14.393   0.9647 -0.9120855 1.353714 
1 1 1   41    4   16 o   11.041   0.8120   1.2790   0.1785   1.3131   0.2433   1.2393   0.2626   11.228   1.0836   10.854   1.2097 0.3733511 1.624042 
1 1 1   41    4   17 o   13.125   0.6745   1.7717   0.1765   1.6480   0.2388   1.9208   0.2622   12.627   0.9454   13.624   0.9623 -0.9971886 1.349042 
1 1 1   41    4   18 o   4.4831   1.2542   0.1628   0.1662   0.1688   0.2268   0.1557   0.2443   4.4727   1.7494   4.4934   1.7976 -0.2071095E-01 2.508374 
1 1 1   41    4   19 f   3.4299   1.1024  -0.0879   0.1648  -0.0933   0.2256  -0.0817   0.2412   3.3513   1.5256   3.5084   1.5918 -0.1571577 2.204779 
1 1 1   41    4   20 o   5.5415   1.2481   0.3535   0.1547   0.3305   0.2067   0.3828   0.2333   5.3659   1.7110   5.7172   1.8175 -0.3512774 2.496110 
1 1 1   41    4   21 f   8.6781   0.8748   0.8088   0.1510   0.8033   0.2031   0.8155   0.2258   8.6773   1.1701   8.6789   1.3008 -0.1676559E-02 1.749693 
1 1 1   41    4   22 o   3.4651   1.0806  -0.0093   0.1459  -0.0045   0.1990  -0.0149   0.2145   3.4272   1.5065   3.5029   1.5497 -0.7565689E-01 2.161279 
1 1 1   41    4   23 o   14.242   0.5052   2.0891   0.1429   2.1168   0.1923   2.0549   0.2137   14.372   0.6689   14.112   0.7573 0.2595682 1.010385 
1 1 1   41    4   24 o   4.6202   1.1533   0.2375   0.1338   0.2703   0.1788   0.1958   0.2018   4.8405   1.5940   4.4000   1.6673 0.4404922 2.306627 
1 1 1   41    4   25 o   6.3558   1.0271   0.4781   0.1280   0.5393   0.1732   0.4045   0.1898   6.9031   1.3024   5.8085   1.5886 1.094591 2.054221 
1 1 1   41    4   26 o   5.9095   1.0453   0.4080   0.1245   0.3163   0.1684   0.5185   0.1848   5.1552   1.5268   6.6638   1.4282 -1.508578 2.090668 
1 1 1   41    4   27 f   3.4944   1.0556   0.0534   0.1307   0.0279   0.1948   0.0743   0.1763   3.4479   1.5033   3.5409   1.4823 -0.9294438E-01 2.111154 
1 1 1   41    4   28 o   4.7950   1.0548   0.2641   0.1227   0.4253   0.1765   0.1136   0.1705   5.9053   1.4931   3.6847   1.4903 2.220554 2.109585 
1 1 1   41    4   29 o   3.1268   0.9793   0.0049   0.1216  -0.0211   0.1748   0.0292   0.1694   3.0401   1.3683   3.2135   1.4014 -0.1734166 1.958643 
1 1 1   41    4   30 o   8.2846   0.7273   0.7585   0.1199   0.6622   0.1654   0.8649   0.1739   7.6953   1.0749   8.8739   0.9799 -1.178576 1.454572 
1 1 1   41    4   31 o   11.235   0.5174   1.3387   0.1161   1.3084   0.1596   1.3728   0.1692   11.112   0.7183   11.358   0.7450 -0.2460461 1.034898 
1 1 1   41    4   32 o   3.5039   0.9924   0.1249   0.1066   0.1567   0.1491   0.0917   0.1525   3.6935   1.4239   3.3143   1.3826 0.3791559 1.984743 
1 1 1   41    4   33 o   3.0823   0.9241   0.0624   0.0989   0.0630   0.1383   0.0618   0.1416   3.0757   1.3014   3.0889   1.3124 -0.1322699E-01 1.848204 
1 1 1   41    4   34 o   2.8799   0.8711   0.0359   0.0904   0.0822   0.1304  -0.0068   0.1253   3.1424   1.2918   2.6174   1.1689 0.5250010 1.742142 
1 1 1   41    4   35 f   3.0916   0.8433   0.0826   0.0790   0.1542   0.1095   0.0047   0.1142   3.6072   1.2464   2.5760   1.1363 1.031167 1.686610 
1 1 1   41    4   36 o   2.9976   0.8473   0.0795   0.0769   0.0712   0.1090   0.0876   0.1086   2.9393   1.1904   3.0560   1.2062 -0.1166232 1.694682 
1 1 1   41    4   37 o   4.4662   0.7813   0.2429   0.0718   0.3143   0.0988   0.1633   0.1044   5.2424   0.9789   3.6900   1.2181 1.552390 1.562671 
1 1 1   41    4   38 o   3.9356   0.8246   0.1872   0.0697   0.2011   0.0974   0.1728   0.0997   4.0849   1.1463   3.7862   1.1857 0.2986336 1.649260 
1 1 1   41    4   39 o   3.8752   0.8062   0.1831   0.0669   0.2007   0.0851   0.1549   0.1081   4.1383   1.0312   3.6121   1.2395 0.5261915 1.612323 
1 1 1   41    4   40 o   2.8786   0.7762   0.0771   0.0626   0.0522   0.0852   0.1064   0.0922   2.6216   1.0562   3.1355   1.1376 -0.5139179 1.552335 
1 1 1   41    4   41 o   3.2316   0.7268   0.1068   0.0579   0.0366   0.0783   0.1914   0.0859   2.4342   1.0008   4.0290   1.0544 -1.594768 1.453684 
1 1 1   41    4   42 o   1.9457   0.6249  -0.0367   0.0540  -0.0707   0.0756  -0.0013   0.0772   1.7448   0.8227   2.1466   0.9409 -0.4017208 1.249860 
1 1 1   41    4   43 o   1.9786   0.6225  -0.0153   0.0503   0.0057   0.0683  -0.0402   0.0744   2.0809   0.8984   1.8764   0.8619 0.2044924 1.245047 
1 1 1   41    4   44 o   2.3392   0.6584   0.0393   0.0462   0.0283   0.0623   0.0527   0.0687   2.1927   0.8958   2.4858   0.9650 -0.2930677 1.316702 
1 1 1   41    4   45 o   1.8674   0.5876  -0.0214   0.0450  -0.0515   0.0611   0.0143   0.0665   1.6113   0.7550   2.1235   0.9006 -0.5121212 1.175213 
1 1 1   41    4   46 o   3.3903   0.5748   0.1270   0.0393   0.0869   0.0534   0.1743   0.0580   2.7991   0.8664   3.9815   0.7557 -1.182458 1.149642 
1 1 1   41    5    0 f   5.6522   1.7770   0.4935   0.2985   0.4935   0.2985   0.4935   0.2985   5.6522   2.5131   5.6522   2.5131 0.000000 0.000000 
1 1 1   41    5    1 o   5.7784   1.4828   0.3382   0.2216   0.2819   0.3025   0.4034   0.3255   5.4468   2.0475   6.1099   2.1454 -0.6631179 2.965638 
1 1 1   41    5    2 o   7.0829   1.5551   0.5837   0.2459   0.4868   0.3505   0.6778   0.3452   6.5706   2.2318   7.5952   2.1662 -1.024652 3.110191 
1 1 1   41    5    3 o   18.649   0.6760   3.5750   0.2517   3.5125   0.3654   3.6314   0.3471   18.477   0.9887   18.822   0.9221 -0.3443146 1.351964 
1 1 1   41    5    4 o   4.2653   1.3442  -0.0610   0.2315   0.0040   0.3405  -0.1169   0.3157   4.5241   1.9798   4.0065   1.8187 0.5175424 2.688390 
1 1 1   41    5    5 o   4.7165   1.3901   0.0889   0.2238   0.2292   0.3145  -0.0551   0.3186   5.2305   2.0566   4.2025   1.8707 1.028012 2.780133 
1 1 1   41    5    6 f   7.4739   1.4283   0.6537   0.2209   0.7538   0.3081   0.5479   0.3167   8.0860   1.9294   6.8617   2.1065 1.224331 2.856545 
1 1 1   41    5    7 o   5.2890   1.4457   0.2476   0.2169   0.2042   0.2956   0.2981   0.3193   5.0285   1.9885   5.5496   2.0990 -0.5210347 2.891303 
1 1 1   41    5    8 o   13.693   0.7399   1.9446   0.2002   1.9646   0.2644   1.9179   0.3064   13.814   0.9568   13.573   1.1288 0.2412434 1.479767 
1 1 1   41    5    9 o   8.9479   1.1881   0.8843   0.2078   1.0102   0.3024   0.7715   0.2861   9.6679   1.5641   8.2280   1.7888 1.439956 2.376154 
1 1 1   41    5   10 o   5.6219   1.3598   0.3463   0.1837   0.3680   0.2431   0.3175   0.2804   5.7351   1.8585   5.5086   1.9855 0.2265072 2.719559 
1 1 1   41    5   11 o   3.9855   1.2421  -0.0249   0.1923  -0.0729   0.2588   0.0342   0.2873   3.7066   1.6669   4.2644   1.8419 -0.5577798 2.484202 
1 1 1   41    5   12 o   4.2366   1.2677   0.0439   0.1938   0.1787   0.2583  -0.1297   0.2931   4.6973   1.8583   3.7760   1.7249 0.9212804 2.535435 
1 1 1   41    5   13 o   8.0027   1.1622   0.7574   0.1830   1.0356   0.2501   0.4369   0.2684   9.8774   1.2659   6.1280   1.9496 3.749370 2.324499 
1 1 1   41    5   14 o   18.819   0.4878   3.6093   0.1836   3.6418   0.2613   3.5776   0.2580   18.902   0.6911   18.736   0.6886 0.1660252 0.9755987 
1 1 1   41    5   15 o   16.753   0.5173   2.8604   0.1729   2.7278   0.2350   3.0170   0.2554   16.337   0.7192   17.169   0.7437 -0.8312130 1.034556 
1 1 1   41    5   16 o   5.0888   1.2338   0.2650   0.1605   0.1171   0.2222   0.4265   0.2321   4.1581   1.6937   6.0195   1.7946 -1.861397 2.467614 
1 1 1   41    5   17 o   15.908   0.5043   2.5906   0.1604   2.5644   0.2233   2.6185   0.2305   15.829   0.7054   15.987   0.7209 -0.1578789 1.008564 
1 1 1   41    5   18 o   12.571   0.6085   1.6387   0.1529   1.6438   0.2123   1.6333   0.2203   12.600   0.8426   12.541   0.8782 0.5874729E-01 1.217034 
1 1 1   41    5   19 o   5.7809   1.1838   0.3938   0.1456   0.3334   0.2018   0.4594   0.2103   5.3360   1.6897   6.2257   1.6584 -0.8897119 2.367585 
1 1 1   41    5   20 o   9.4477   0.7538   0.9485   0.1422   0.8839   0.1989   1.0162   0.2035   9.1045   1.0923   9.7910   1.0391 -0.6865463 1.507584 
1 1 1   41    5   21 o   4.4074   1.1430   0.1863   0.1390   0.0678   0.1945   0.3100   0.1986   3.6835   1.5503   5.1314   1.6801 -1.447926 2.286076 
1 1 1   41    5   22 o   11.540   0.5729   1.3874   0.1312   1.1790   0.1829   1.6082   0.1883   10.617   0.8615   12.464   0.7553 -1.846630 1.145726 
1 1 1   41    5   23 o   3.6984   1.0732   0.0945   0.1270   0.0871   0.1762   0.1026   0.1833   3.6367   1.4992   3.7602   1.5361 -0.1234498 2.146450 
1 1 1   41    5   24 o   9.0640   0.6683   0.8728   0.1211   0.8614   0.1715   0.8841   0.1711   9.0010   0.9526   9.1269   0.9376 -0.1259747 1.336644 
1 1 1   41    5   25 o   5.5873   1.0242   0.3747   0.1165   0.4402   0.1657   0.3108   0.1637   6.1064   1.3880   5.0682   1.5064 1.038279 2.048346 
1 1 1   41    5   26 o   3.6742   1.0209   0.1260   0.1100   0.1450   0.1577   0.1081   0.1535   3.7984   1.4643   3.5501   1.4229 0.2482238 2.041775 
1 1 1   41    5   27 o   4.5442   1.0124   0.2519   0.1065   0.1734   0.1529   0.3259   0.1484   3.9370   1.4604   5.1513   1.4027 -1.214330 2.024868 
1 1 1   41    5   28 o   3.2275   0.9270   0.0466   0.1027   0.1819   0.1475  -0.0810   0.1432   3.9424   1.4379   2.5126   1.1704 1.429724 1.853985 
1 1 1   41    5   29 o   3.0205   0.9169   0.0441   0.1005   0.0081   0.1482   0.0747   0.1367   2.8883   1.2815   3.1527   1.3116 -0.2644603 1.833708 
1 1 1   41    5   30 o   4.6530   0.9809   0.2796   0.0983   0.2637   0.1435   0.2935   0.1348   4.5043   1.4246   4.8017   1.3488 -0.2974348 1.961842 
1 1 1   41    5   31 o   9.9717   0.4747   1.0496   0.0946   0.9843   0.1321   1.1182   0.1353   9.6426   0.6852   10.301   0.6570 -0.6581745 0.9493052 
1 1 1   41    5   32 o   3.9656   0.9419   0.1873   0.0900   0.1276   0.1207   0.2619   0.1350   3.4108   1.2905   4.5204   1.3725 -1.109569 1.883882 
1 1 1   41    5   33 o   2.6149   0.8011  -0.0066   0.0807  -0.0815   0.1088   0.0852   0.1204   2.1252   0.9977   3.1047   1.2537 -0.9794657 1.602264 
1 1 1   41    5   34 o   6.4697   0.6123   0.4562   0.0791   0.4951   0.1154   0.4217   0.1086   6.7351   0.8566   6.2042   0.8751 0.5309377 1.224535 
1 1 1   41    5   35 o   3.1525   0.8650   0.0989   0.0781   0.0891   0.1095   0.1091   0.1113   3.0725   1.2119   3.2326   1.2346 -0.1601214 1.729985 
1 1 1   41    5   36 o   4.3775   0.7682   0.2397   0.0730   0.1240   0.1147   0.3185   0.0946   3.3639   1.2613   5.3910   0.8773 -2.027033 1.536377 
1 1 1   41    5   37 o   2.3585   0.7257   0.0040   0.0650   0.0345   0.0894  -0.0302   0.0947   2.5257   1.0565   2.1913   0.9952 0.3343930 1.451402 
1 1 1   41    5   38 o   3.0498   0.7496   0.0937   0.0588   0.0428   0.0803   0.1528   0.0865   2.5023   1.0185   3.5973   1.1000 -1.095009 1.499115 
1 1 1   41    5   39 o   2.1445   0.6766  -0.0143   0.0587  -0.0183   0.0780  -0.0092   0.0891   2.0489   0.9183   2.2401   0.9939 -0.1911373 1.353171 
1 1 1   41    5   40 o   2.1915   0.6592   0.0073   0.0527   0.0450   0.0718  -0.0367   0.0776   2.4425   0.9755   1.9405   0.8867 0.5019572 1.318339 
1 1 1   41    5   41 o   1.8890   0.6044  -0.0397   0.0504  -0.0843   0.0689   0.0116   0.0739   1.5843   0.7596   2.1938   0.9404 -0.6094724 1.208861 
1 1 1   41    5   42 f   2.2714   0.6500   0.0337   0.0458   0.0304   0.0624   0.0374   0.0673   2.2125   0.8990   2.3303   0.9389 -0.1177900 1.299965 
1 1 1   41    5   43 o   1.8139   0.5729  -0.0178   0.0427  -0.0336   0.0587  -0.0001   0.0622   1.6733   0.7675   1.9545   0.8507 -0.2811253 1.145786 
1 1 1   41    5   44 o   3.8951   0.4956   0.1635   0.0377   0.1675   0.0516   0.1589   0.0551   3.9904   0.6463   3.7998   0.7516 0.1906126 0.9912766 
1 1 1   41    6    0 o   12.470   0.9025   1.6473   0.3123   1.6473   0.3123   1.6473   0.3123   12.470   1.2763   12.470   1.2763 0.000000 0.000000 
1 1 1   41    6    1 o   5.7164   1.4692   0.3259   0.2247   0.1669   0.3086   0.5056   0.3279   4.8809   1.9935   6.5519   2.1589 -1.671018 2.938493 
1 1 1   41    6    2 o   5.3101   1.3869   0.2821   0.2011   0.3834   0.2654   0.1457   0.3082   5.8271   1.9423   4.7931   1.9802 1.033986 2.773773 
1 1 1   41    6    3 o   14.925   0.6484   2.3013   0.1930   2.4052   0.2680   2.1893   0.2783   15.295   0.8761   14.554   0.9560 0.7406960 1.296765 
1 1 1   41    6    4 o   18.486   0.5454   3.4986   0.2013   3.6983   0.2825   3.2927   0.2868   19.038   0.7419   17.934   0.7996 1.103226 1.090765 
1 1 1   41    6    5 o   15.666   0.6368   2.5151   0.1989   2.2821   0.2706   2.7890   0.2934   14.876   0.9094   16.455   0.8916 -1.578891 1.273559 
1 1 1   41    6    6 o   6.5412   1.3035   0.4998   0.1777   0.4911   0.2467   0.5093   0.2562   6.4891   1.8250   6.5932   1.8615 -0.1040583 2.606918 
1 1 1   41    6    7 o   12.701   0.7817   1.7044   0.1967   1.5549   0.2899   1.8317   0.2676   12.133   1.1948   13.270   1.0084 -1.137812 1.563478 
1 1 1   41    6    8 o   6.6219   1.2976   0.5144   0.1805   0.4074   0.2533   0.6249   0.2573   5.9230   1.8948   7.3208   1.7734 -1.397840 2.595222 
1 1 1   41    6    9 o   13.795   0.6612   1.9698   0.1823   2.0822   0.2632   1.8662   0.2527   14.176   0.9283   13.414   0.9418 0.7622738 1.322350 
1 1 1   41    6   10 o   4.3213   1.2625   0.0871   0.1857  -0.0656   0.2662   0.2316   0.2591   3.7379   1.6852   4.9048   1.8802 -1.166829 2.524933 
1 1 1   41    6   11 o   8.9894   0.9540   0.8742   0.1715   0.8592   0.2431   0.8891   0.2419   8.9046   1.3650   9.0742   1.3330 -0.1696148 1.907955 
1 1 1   41    6   12 o   6.3130   1.2620   0.4732   0.1664   0.4799   0.2391   0.4669   0.2316   6.3495   1.8000   6.2765   1.7694 0.7297611E-01 2.524012 
1 1 1   41    6   13 o   12.011   0.7433   1.5021   0.1767   1.4036   0.2309   1.6414   0.2745   11.572   0.9975   12.451   1.1022 -0.8785257 1.486579 
1 1 1   41    6   14 o   17.291   0.4820   3.0398   0.1660   2.8467   0.2228   3.2811   0.2490   16.686   0.6675   17.897   0.6955 -1.210985 0.9640051 
1 1 1   41    6   15 o   7.7357   1.0292   0.6800   0.1547   0.7691   0.2142   0.5830   0.2235   8.4189   1.2723   7.0524   1.6182 1.366498 2.058451 
1 1 1   41    6   16 o   14.237   0.5397   2.0895   0.1536   2.0319   0.2126   2.1524   0.2221   14.035   0.7573   14.438   0.7692 -0.4030952 1.079451 
1 1 1   41    6   17 o   11.049   0.6730   1.2911   0.1478   1.3804   0.2034   1.1912   0.2151   11.493   0.8848   10.605   1.0142 0.8877916 1.345909 
1 1 1   41    6   18 o   4.2165   1.1438   0.1602   0.1406   0.2540   0.1966   0.0621   0.2012   4.7402   1.6671   3.6927   1.5664 1.047454 2.287515 
1 1 1   41    6   19 o   4.8323   1.1415   0.2531   0.1388   0.1127   0.1920   0.4068   0.2008   3.8729   1.5755   5.7918   1.6521 -1.918906 2.282913 
1 1 1   41    6   20 o   4.2200   1.1070   0.1652   0.1305   0.0559   0.1784   0.2910   0.1913   3.4892   1.4773   4.9509   1.6491 -1.461712 2.214016 
1 1 1   41    6   21 o   3.6268   1.0614   0.0870   0.1255   0.0839   0.1774   0.0902   0.1777   3.6096   1.4976   3.6440   1.5044 -0.3442240E-01 2.122761 
1 1 1   41    6   22 o   13.404   0.4511   1.8538   0.1208   1.7781   0.1723   1.9269   0.1693   13.123   0.6566   13.685   0.6186 -0.5621672 0.9021204 
1 1 1   41    6   23 o   5.2341   1.0180   0.3314   0.1122   0.4146   0.1604   0.2516   0.1571   5.8946   1.3828   4.5735   1.4943 1.321105 2.035905 
1 1 1   41    6   24 o   4.4622   0.9849   0.2259   0.1069   0.3702   0.1549   0.0944   0.1479   5.5121   1.4012   3.4124   1.3846 2.099613 1.969885 
1 1 1   41    6   25 o   8.6269   0.5973   0.7973   0.1030   0.8080   0.1483   0.7873   0.1432   8.6764   0.8545   8.5775   0.8349 0.9885216E-01 1.194660 
1 1 1   41    6   26 o   10.377   0.4944   1.1430   0.1015   1.0686   0.1516   1.2034   0.1366   10.024   0.7564   10.731   0.6367 -0.7071342 0.9887227 
1 1 1   41    6   27 o   2.9526   0.8920   0.0392   0.0948   0.0928   0.1373  -0.0095   0.1310   3.2485   1.3287   2.6567   1.1905 0.5917764 1.784013 
1 1 1   41    6   28 o   4.6353   0.9292   0.2710   0.0901   0.2653   0.1297   0.2762   0.1252   4.5745   1.3353   4.6962   1.2925 -0.1217113 1.858362 
1 1 1   41    6   29 f   2.7617   0.8403  -0.0027   0.0899   0.1096   0.1293  -0.1077   0.1250   3.3142   1.3136   2.2092   1.0482 1.104990 1.680505 
1 1 1   41    6   30 o   3.2121   0.8718   0.0998   0.0815   0.0452   0.1156   0.1537   0.1149   2.8170   1.1910   3.6072   1.2736 -0.7901821 1.743699 
1 1 1   41    6   31 o   5.0792   0.7622   0.3029   0.0750   0.2922   0.1049   0.3141   0.1074   4.9809   1.0829   5.1775   1.0729 -0.1965647 1.524418 
1 1 1   41    6   32 f   5.2148   0.7666   0.3201   0.0775   0.2726   0.1085   0.3695   0.1107   4.7609   1.1506   5.6687   1.0134 -0.9077125 1.533240 
1 1 1   41    6   33 o   3.7953   0.8583   0.1738   0.0739   0.1941   0.1056   0.1542   0.1035   3.9869   1.2148   3.6036   1.2130 0.3833110 1.716658 
1 1 1   41    6   34 o   5.8684   0.5948   0.3757   0.0694   0.3339   0.0982   0.4175   0.0981   5.5125   0.8908   6.2244   0.7883 -0.7119308 1.189502 
1 1 1   41    6   35 o   2.8574   0.7983   0.0698   0.0689   0.1003   0.0930   0.0327   0.1026   3.0825   1.1399   2.6323   1.1179 0.4501996 1.596552 
1 1 1   41    6   36 o   2.2376   0.7264  -0.0570   0.0740   0.0053   0.1118  -0.1055   0.0987   2.5571   1.1266   1.9180   0.9171 0.6391420 1.452705 
1 1 1   41    6   37 o   2.7197   0.7502   0.0503   0.0631   0.1172   0.0909  -0.0119   0.0878   3.2312   1.1341   2.2082   0.9824 1.023030 1.500400 
1 1 1   41    6   38 o   2.9143   0.6946   0.0797   0.0528   0.0167   0.0720   0.1531   0.0776   2.2095   0.9370   3.6191   1.0257 -1.409538 1.389259 
1 1 1   41    6   39 f   4.1651   0.6103   0.1922   0.0490   0.1658   0.0651   0.2265   0.0743   3.8303   0.8694   4.4998   0.8568 -0.6695375 1.220687 
1 1 1   41    6   40 o   3.0220   0.6922   0.0995   0.0482   0.0756   0.0648   0.1291   0.0722   2.6986   0.9560   3.3454   1.0012 -0.6467071 1.384305 
1 1 1   41    6   41 o   2.2314   0.6375   0.0310   0.0447   0.0488   0.0613   0.0108   0.0655   2.3798   0.9139   2.0830   0.8890 0.2967689 1.274932 
1 1 1   41    6   42 o   1.9360   0.5942   0.0005   0.0426  -0.0055   0.0582   0.0073   0.0624   1.8569   0.8157   2.0152   0.8643 -0.1582705 1.188429 
1 1 1   41    6   43 o   2.5116   0.6186   0.0528   0.0425  -0.0014   0.0592   0.1105   0.0611   1.9020   0.8291   3.1212   0.9183 -1.219194 1.237178 
1 1 1   41    7    0 o   12.648   0.7273   1.6694   0.2568   1.6694   0.2568   1.6694   0.2568   12.648   1.0285   12.648   1.0285 0.000000 0.000000 
1 1 1   41    7    1 o   10.865   0.9200   1.2636   0.1977   1.2098   0.2588   1.3389   0.3063   10.640   1.2162   11.091   1.3809 -0.4504490 1.840083 
1 1 1   41    7    2 o   4.7641   1.3548   0.1921   0.1968   0.2133   0.2597   0.1635   0.3017   4.7888   1.8722   4.7394   1.9588 0.4932070E-01 2.709603 
1 1 1   41    7    3 o   3.8266   1.1867   0.0053   0.1743  -0.0143   0.2480   0.0244   0.2451   3.7656   1.6660   3.8875   1.6905 -0.1218483 2.373484 
1 1 1   41    7    4 o   10.922   0.7723   1.2527   0.1682   1.3640   0.2502   1.1609   0.2271   11.357   1.1016   10.486   1.0828 0.8700600 1.544670 
1 1 1   41    7    5 o   12.921   0.6182   1.7318   0.1596   1.6357   0.2251   1.8287   0.2262   12.549   0.8971   13.293   0.8509 -0.7444830 1.236420 
1 1 1   41    7    6 o   5.9276   1.2651   0.4128   0.1647   0.5125   0.2398   0.3240   0.2265   6.5443   1.7839   5.3109   1.7942 1.233380 2.530158 
1 1 1   41    7    7 o   5.4006   1.2515   0.3396   0.1567   0.3759   0.2189   0.3013   0.2245   5.6430   1.7550   5.1583   1.7847 0.4847503 2.503010 
1 1 1   41    7    8 o   12.516   0.6202   1.6291   0.1550   1.6508   0.2140   1.6052   0.2247   12.619   0.8480   12.413   0.9052 0.2062788 1.240346 
1 1 1   41    7    9 o   9.7664   0.7927   1.0063   0.1536   0.8483   0.2072   1.1990   0.2288   8.9000   1.1643   10.633   1.0760 -1.732709 1.585343 
1 1 1   41    7   10 o   9.0962   0.8362   0.8916   0.1508   1.0324   0.2153   0.7560   0.2113   9.8497   1.0927   8.3427   1.2661 1.507019 1.672426 
1 1 1   41    7   11 o   3.4307   1.0742  -0.0147   0.1461  -0.0037   0.2066  -0.0257   0.2066   3.4738   1.5308   3.3876   1.5073 0.8614373E-01 2.148324 
1 1 1   41    7   12 o   9.0154   0.7920   0.8711   0.1428   0.8690   0.2018   0.8731   0.2021   9.0048   1.1205   9.0261   1.1197 -0.2129555E-01 1.584056 
1 1 1   41    7   13 o   14.356   0.5033   2.1207   0.1444   2.0673   0.2003   2.1786   0.2084   14.170   0.7069   14.541   0.7166 -0.3709135 1.006597 
1 1 1   41    7   14 o   9.2347   0.8053   0.9331   0.1461   1.0535   0.1995   0.7936   0.2146   9.9643   1.0009   8.5052   1.2618 1.459107 1.610562 
1 1 1   41    7   15 o   8.2794   0.8317   0.7455   0.1376   0.7737   0.1949   0.7173   0.1944   8.4487   1.1535   8.1100   1.1985 0.3386564 1.663412 
1 1 1   41    7   16 o   8.6383   0.7763   0.8051   0.1341   0.8110   0.1906   0.7993   0.1888   8.6690   1.0992   8.6075   1.0966 0.6144047E-01 1.552680 
1 1 1   41    7   17 o   4.6281   1.1108   0.2430   0.1275   0.1483   0.1820   0.3343   0.1787   3.9919   1.5660   5.2644   1.5757 -1.272494 2.221531 
1 1 1   41    7   18 o   5.9898   1.0367   0.4274   0.1234   0.4699   0.1781   0.3881   0.1710   6.2956   1.4447   5.6839   1.4874 0.6117744 2.073486 
1 1 1   41    7   19 o   5.1961   1.0812   0.3303   0.1218   0.2665   0.1731   0.3927   0.1713   4.7040   1.5685   5.6881   1.4885 -0.9841452 2.162388 
1 1 1   41    7   20 o   4.0618   1.0684   0.1800   0.1173   0.1385   0.1685   0.2190   0.1634   3.8041   1.5022   4.3196   1.5197 -0.5155208 2.136824 
1 1 1   41    7   21 o   6.6175   0.8651   0.5074   0.1103   0.4840   0.1531   0.5327   0.1590   6.4514   1.2304   6.7836   1.2164 -0.3321810 1.730130 
1 1 1   41    7   22 o   3.0929   0.9490   0.0317   0.1090   0.0103   0.1532   0.0537   0.1552   2.9818   1.3155   3.2039   1.3680 -0.2221196 1.897900 
1 1 1   41    7   23 f   4.3489   1.0257   0.2379   0.1047   0.2366   0.1486   0.2392   0.1475   4.3379   1.4535   4.3598   1.4477 -0.2189922E-01 2.051451 
1 1 1   41    7   24 o   9.2621   0.5379   0.9170   0.0996   0.9413   0.1429   0.8941   0.1389   9.3801   0.7619   9.1441   0.7596 0.2360373 1.075861 
1 1 1   41    7   25 o   6.4459   0.8265   0.4768   0.1031   0.5902   0.1626   0.4005   0.1333   7.1255   1.1408   5.7662   1.1962 1.359375 1.652983 
1 1 1   41    7   26 o   5.7876   0.8123   0.4009   0.0917   0.5011   0.1290   0.2985   0.1303   6.7026   0.9622   4.8727   1.3091 1.829911 1.624633 
1 1 1   41    7   27 o   3.1430   0.8974   0.0884   0.0872   0.0833   0.1221   0.0937   0.1247   3.1008   1.2580   3.1852   1.2801 -0.8444595E-01 1.794794 
1 1 1   41    7   28 o   2.9798   0.8792   0.0621   0.0878   0.0874   0.1161   0.0284   0.1341   3.0963   1.2389   2.8633   1.2479 0.2330716 1.758389 
1 1 1   41    7   29 o   4.7537   0.7991   0.2707   0.0752   0.3021   0.1063   0.2394   0.1062   5.0671   1.0811   4.4402   1.1770 0.6268725 1.598121 
1 1 1   41    7   30 o   4.8805   0.8238   0.2804   0.0805   0.3851   0.1219   0.1996   0.1072   5.7237   1.1046   4.0373   1.2225 1.686423 1.647635 
1 1 1   41    7   31 o   4.1733   0.8279   0.2108   0.0720   0.1927   0.1008   0.2297   0.1030   3.9883   1.1812   4.3583   1.1605 -0.3699927 1.655897 
1 1 1   41    7   32 o   2.5641   0.7758   0.0254   0.0708   0.0278   0.0985   0.0228   0.1019   2.5643   1.0923   2.5639   1.1020 0.4119873E-03 1.551612 
1 1 1   41    7   33 o   4.7649   0.7409   0.2622   0.0675   0.2486   0.0869   0.2830   0.1074   4.6572   0.9650   4.8727   1.1245 -0.2154455 1.481808 
1 1 1   41    7   34 o   2.1485   0.6915  -0.0404   0.0664  -0.0777   0.0933  -0.0022   0.0945   1.9555   0.9196   2.3415   1.0331 -0.3860313 1.383093 
1 1 1   41    7   35 o   2.8582   0.7654   0.0785   0.0607   0.0995   0.0858   0.0576   0.0858   3.0454   1.0981   2.6709   1.0666 0.3744364 1.530806 
1 1 1   41    7   36 o   3.2510   0.7933   0.1184   0.0626   0.1350   0.0931   0.1047   0.0846   3.4109   1.1501   3.0911   1.0929 0.3198755 1.586583 
1 1 1   41    7   37 f   2.5727   0.7407   0.0464   0.0599   0.0422   0.0865   0.0503   0.0831   2.5560   1.0517   2.5893   1.0433 -0.3324914E-01 1.481403 
1 1 1   41    7   38 o   2.4900   0.7085   0.0454   0.0541   0.0482   0.0750   0.0424   0.0781   2.5012   0.9978   2.4789   1.0062 0.2229857E-01 1.417089 
1 1 1   41    7   39 o   4.8362   0.5307   0.2550   0.0496   0.2295   0.0725   0.2774   0.0681   4.5449   0.8284   5.1276   0.6636 -0.5827723 1.061421 
1 1 1   41    7   40 o   2.0760   0.6259   0.0076   0.0458  -0.0098   0.0611   0.0298   0.0691   1.8691   0.8270   2.2829   0.9397 -0.4138376 1.251779 
1 1 1   41    7   41 o   1.8073   0.5722  -0.0173   0.0428  -0.0071   0.0591  -0.0286   0.0619   1.8583   0.8189   1.7564   0.7995 0.1018173 1.144441 
1 1 1   41    8    0 f   3.0795   1.3234   0.1237   0.2104   0.1237   0.2104   0.1237   0.2104   3.0795   1.8715   3.0795   1.8715 0.000000 0.000000 
1 1 1   41    8    1 o   4.3697   1.2081   0.1768   0.1533   0.1465   0.2113   0.2104   0.2226   4.1773   1.6716   4.5622   1.7445 -0.3848481 2.416119 
1 1 1   41    8    2 o   4.5253   1.2238   0.2038   0.1567   0.2540   0.2143   0.1459   0.2298   4.7935   1.7348   4.2570   1.7266 0.5365634 2.447572 
1 1 1   41    8    3 o   6.2356   1.1695   0.4638   0.1502   0.5704   0.2175   0.3665   0.2077   6.9458   1.5981   5.5254   1.7080 1.420460 2.339064 
1 1 1   41    8    4 o   5.6930   1.1830   0.3829   0.1500   0.5281   0.2161   0.2481   0.2082   6.6479   1.6346   4.7380   1.7107 1.909896 2.366089 
1 1 1   41    8    5 o   9.1105   0.8874   0.8983   0.1606   1.0547   0.2394   0.7703   0.2165   9.8485   1.2156   8.3725   1.2931 1.476049 1.774771 
1 1 1   41    8    6 o   4.7801   1.2040   0.2486   0.1500   0.3502   0.2116   0.1462   0.2125   5.3945   1.7326   4.1656   1.6723 1.228839 2.408034 
1 1 1   41    8    7 f   9.0788   0.7640   0.8839   0.1383   0.9616   0.1962   0.8071   0.1950   9.5024   1.0323   8.6552   1.1266 0.8471489 1.528027 
1 1 1   41    8    8 o   14.190   0.4994   2.0710   0.1416   1.9686   0.1948   2.1856   0.2061   13.820   0.7048   14.560   0.7077 -0.7399979 0.9987265 
1 1 1   41    8    9 o   7.8511   0.8529   0.6734   0.1338   0.6835   0.1867   0.6628   0.1920   7.9272   1.1773   7.7750   1.2344 0.1522045 1.705853 
1 1 1   41    8   10 o   4.8789   1.1147   0.2682   0.1313   0.1427   0.1830   0.4014   0.1885   3.9832   1.5679   5.7747   1.5849 -1.791514 2.229400 
1 1 1   41    8   11 o   4.2739   1.0849   0.1398   0.1338   0.3677   0.1999  -0.0449   0.1800   5.4835   1.6716   3.0643   1.3834 2.419179 2.169784 
1 1 1   41    8   12 o   6.7409   0.9604   0.5241   0.1249   0.4712   0.1740   0.5804   0.1795   6.3489   1.4076   7.1328   1.3069 -0.7839556 1.920773 
1 1 1   41    8   13 o   3.8524   1.0739   0.1330   0.1226   0.1586   0.1732   0.1073   0.1735   4.0020   1.5364   3.7029   1.5009 0.2990541 2.147802 
1 1 1   41    8   14 o   6.7419   0.9475   0.5252   0.1231   0.4668   0.1681   0.5927   0.1808   6.3082   1.3710   7.1757   1.3083 -0.8674393 1.895084 
1 1 1   41    8   15 o   3.3102   0.9888   0.0413   0.1159  -0.0415   0.1640   0.1237   0.1637   2.9051   1.3156   3.7153   1.4765 -0.8101842 1.977533 
1 1 1   41    8   16 o   4.7010   1.0553   0.2697   0.1120   0.2422   0.1625   0.2946   0.1547   4.4890   1.5196   4.9129   1.4649 -0.4238553 2.110701 
1 1 1   41    8   17 o   4.4954   1.0432   0.2450   0.1090   0.2834   0.1568   0.2090   0.1517   4.7850   1.4851   4.2059   1.4656 0.5790696 2.086496 
1 1 1   41    8   18 o   4.0654   1.0185   0.1894   0.1057   0.2531   0.1526   0.1306   0.1465   4.5191   1.4726   3.6116   1.4074 0.9074335 2.036997 
1 1 1   41    8   19 o   8.6630   0.5946   0.8042   0.1022   0.9427   0.1484   0.6794   0.1410   9.4066   0.7889   7.9195   0.8899 1.487080 1.189289 
1 1 1   41    8   20 o   5.6818   0.8904   0.3896   0.0986   0.4344   0.1431   0.3491   0.1360   6.0244   1.2306   5.3392   1.2870 0.6851926 1.780717 
1 1 1   41    8   21 o   2.6560   0.8525  -0.0276   0.0989  -0.0116   0.1383  -0.0443   0.1414   2.7103   1.2187   2.6018   1.1924 0.1085157 1.705008 
1 1 1   41    8   22 o   2.6419   0.8487  -0.0278   0.0982  -0.0410   0.1406  -0.0153   0.1371   2.6040   1.1915   2.6798   1.2087 -0.7584739E-01 1.697302 
1 1 1   41    8   23 o   5.6509   0.8438   0.3841   0.0925   0.4265   0.1333   0.3448   0.1284   5.9913   1.1538   5.3106   1.2316 0.6806817 1.687660 
1 1 1   41    8   24 o   3.8112   0.9480   0.1760   0.0918   0.1261   0.1345   0.2196   0.1256   3.4453   1.3471   4.1772   1.3343 -0.7318850 1.896032 
1 1 1   41    8   25 o   3.6888   0.9139   0.1611   0.0844   0.1243   0.1191   0.1981   0.1196   3.3805   1.2811   3.9971   1.3037 -0.6166277 1.827807 
1 1 1   41    8   26 f   5.3120   0.7626   0.3277   0.0796   0.2417   0.1097   0.4235   0.1157   4.4457   1.2038   6.1784   0.9366 -1.732727 1.525204 
1 1 1   41    8   27 o   4.2112   0.8948   0.2149   0.0812   0.1768   0.1073   0.2661   0.1243   3.8164   1.2347   4.6060   1.2955 -0.7896132 1.789622 
1 1 1   41    8   28 o   3.6511   0.8819   0.1586   0.0779   0.1809   0.1095   0.1358   0.1108   3.8523   1.2469   3.4499   1.2474 0.4024599 1.763756 
1 1 1   41    8   29 o   2.0439   0.6890  -0.1309   0.0801  -0.2108   0.1134  -0.0511   0.1133   1.7878   0.8809   2.3000   1.0596 -0.5122393 1.377900 
1 1 1   41    8   30 o   2.8518   0.8291   0.0579   0.0761   0.0361   0.1045   0.0824   0.1111   2.6706   1.1308   3.0330   1.2127 -0.3624315 1.658105 
1 1 1   41    8   31 o   4.9333   0.7376   0.2829   0.0704   0.2665   0.0964   0.3016   0.1031   4.7801   1.0372   5.0865   1.0491 -0.3064208 1.475242 
1 1 1   41    8   32 o   2.5929   0.7769   0.0319   0.0697   0.0323   0.0944   0.0314   0.1032   2.5565   1.0782   2.6294   1.1189 -0.7281661E-01 1.553855 
1 1 1   41    8   33 o   3.1562   0.7932   0.1094   0.0629   0.1033   0.0855   0.1165   0.0929   3.0814   1.0980   3.2311   1.1449 -0.1496837 1.586323 
1 1 1   41    8   34 o   2.8486   0.7471   0.0744   0.0605   0.1264   0.0830   0.0155   0.0884   3.3125   1.0864   2.3847   1.0259 0.9277794 1.494226 
1 1 1   41    8   35 o   2.6695   0.7367   0.0556   0.0578   0.0232   0.0775   0.0961   0.0866   2.3221   0.9781   3.0168   1.1019 -0.6946630 1.473361 
1 1 1   41    8   36 o   2.4478   0.6965   0.0256   0.0559  -0.0310   0.0766   0.0901   0.0818   1.9583   0.8908   2.9373   1.0710 -0.9790424 1.393073 
1 1 1   41    8   37 o   2.0398   0.6367  -0.0335   0.0550   0.0390   0.0776  -0.1070   0.0781   2.4461   0.9993   1.6335   0.7892 0.8126652 1.273329 
1 1 1   41    8   38 o   2.1988   0.6624   0.0134   0.0517   0.0312   0.0681  -0.0109   0.0795   2.2840   0.9355   2.1136   0.9381 0.1704614 1.324812 
1 1 1   41    8   39 o   1.9797   0.6011  -0.0135   0.0461   0.0446   0.0655  -0.0708   0.0650   2.3788   0.9374   1.5807   0.7528 0.7980607 1.202273 
1 1 1   41    9    0 o   3.6536   1.3430   0.2233   0.1782   0.2233   0.1782   0.2233   0.1782   3.6536   1.8994   3.6536   1.8994 0.000000 0.000000 
1 1 1   41    9    1 o   4.1939   1.1257   0.1797   0.1298   0.1603   0.1752   0.2032   0.1933   4.0304   1.5458   4.3574   1.6368 -0.3269806 2.251395 
1 1 1   41    9    2 f   3.6952   1.0698   0.0689   0.1304  -0.0358   0.1748   0.2003   0.1958   3.0454   1.3697   4.3450   1.6436 -1.299517 2.139534 
1 1 1   41    9    3 o   3.6485   1.0619   0.0740   0.1305  -0.0304   0.1868   0.1736   0.1824   3.1616   1.4192   4.1354   1.5800 -0.9738033 2.123833 
1 1 1   41    9    4 o   10.525   0.6246   1.1723   0.1309   1.1297   0.1919   1.2094   0.1790   10.315   0.9300   10.734   0.8340 -0.4190950 1.249204 
1 1 1   41    9    5 o   3.5602   1.0558   0.0572   0.1303   0.1507   0.1869  -0.0314   0.1818   4.0092   1.5824   3.1113   1.3982 0.8979106 2.111596 
1 1 1   41    9    6 o   3.3093   1.0229   0.0132   0.1287  -0.0245   0.1757   0.0569   0.1892   3.0855   1.3808   3.5330   1.5095 -0.4475403 2.045795 
1 1 1   41    9    7 o   3.2263   1.0039  -0.0294   0.1320   0.1025   0.1871  -0.1599   0.1862   3.7355   1.5431   2.7171   1.2845 1.018383 2.007771 
1 1 1   41    9    8 o   11.563   0.5855   1.4061   0.1353   1.3435   0.1870   1.4748   0.1960   11.293   0.8279   11.832   0.8281 -0.5388479 1.170967 
1 1 1   41    9    9 o   4.3600   1.0974   0.2081   0.1264   0.1021   0.1771   0.3183   0.1805   3.6574   1.5047   5.0626   1.5977 -1.405126 2.194704 
1 1 1   41    9   10 f   4.6018   1.0475   0.2491   0.1135   0.1622   0.1572   0.3437   0.1639   3.9151   1.4751   5.2885   1.4877 -1.373408 2.095040 
1 1 1   41    9   11 o   5.0359   0.9681   0.3027   0.1115   0.4777   0.1578   0.1282   0.1576   6.3911   1.2796   3.6808   1.4531 2.710362 1.936145 
1 1 1   41    9   12 o   3.1149   0.9586   0.0054   0.1141   0.1001   0.1689  -0.0740   0.1547   3.5584   1.4676   2.6714   1.2336 0.8870046 1.917153 
1 1 1   41    9   13 o   9.0356   0.6005   0.8735   0.1085   0.8641   0.1539   0.8828   0.1531   8.9824   0.8564   9.0888   0.8420 -0.1063366 1.200992 
1 1 1   41    9   14 o   3.3675   0.9695   0.0843   0.1058   0.0140   0.1496   0.1548   0.1497   2.9668   1.3053   3.7683   1.4338 -0.8014483 1.938982 
1 1 1   41    9   15 o   6.1479   0.9093   0.4516   0.1079   0.4046   0.1451   0.5096   0.1613   5.7808   1.2884   6.5150   1.2835 -0.7342782 1.818637 
1 1 1   41    9   16 o   5.0857   0.9669   0.3257   0.1005   0.3135   0.1433   0.3375   0.1410   4.9742   1.3881   5.1972   1.3463 -0.2229829 1.933705 
1 1 1   41    9   17 o   6.5338   0.7743   0.4983   0.0972   0.4050   0.1384   0.5890   0.1364   5.7738   1.2342   7.2938   0.9354 -1.519957 1.548586 
1 1 1   41    9   18 o   7.5417   0.6296   0.6252   0.0949   0.6212   0.1371   0.6288   0.1314   7.5011   0.9136   7.5823   0.8665 -0.8120346E-01 1.259142 
1 1 1   41    9   19 o   4.7397   0.9351   0.2844   0.0922   0.2671   0.1337   0.3001   0.1272   4.5731   1.3617   4.9063   1.2820 -0.3332634 1.870219 
1 1 1   41    9   20 o   2.9046   0.8591   0.0393   0.0878   0.1167   0.1247  -0.0367   0.1236   3.3429   1.2993   2.4664   1.1244 0.8765233 1.718259 
1 1 1   41    9   21 o   3.0985   0.8587   0.0698   0.0848  -0.0293   0.1204   0.1676   0.1195   2.4676   1.1209   3.7294   1.3010 -1.261759 1.717328 
1 1 1   41    9   22 o   6.7576   0.5843   0.4954   0.0789   0.4759   0.1106   0.5155   0.1127   6.6165   0.8358   6.8986   0.8169 -0.2820706 1.168690 
1 1 1   41    9   23 o   3.6582   0.8779   0.1599   0.0767   0.1576   0.1073   0.1622   0.1096   3.6366   1.2349   3.6799   1.2480 -0.4332805E-01 1.755715 
1 1 1   41    9   24 o   3.5342   0.8658   0.1457   0.0751   0.1232   0.1058   0.1686   0.1066   3.3296   1.2178   3.7388   1.2311 -0.4092026 1.731641 
1 1 1   41    9   25 o   4.0291   0.7816   0.1839   0.0762   0.0428   0.1067   0.3306   0.1089   2.7322   1.1491   5.3261   1.0598 -2.593864 1.563180 
1 1 1   41    9   26 o   2.3953   0.7582  -0.0149   0.0748  -0.0305   0.1047   0.0013   0.1069   2.3017   1.0455   2.4889   1.0984 -0.1871607 1.516460 
1 1 1   41    9   27 o   3.2950   0.8582   0.1188   0.0746   0.1073   0.1037   0.1311   0.1074   3.1883   1.1987   3.4017   1.2284 -0.2133591 1.716370 
1 1 1   41    9   28 o   2.7920   0.7977   0.0548   0.0713   0.1014   0.0987   0.0039   0.1032   3.1171   1.1698   2.4670   1.0848 0.6500959 1.595364 
1 1 1   41    9   29 o   4.4385   0.7534   0.2295   0.0672   0.1656   0.0913   0.3049   0.0992   3.7272   1.1285   5.1498   0.9984 -1.422610 1.506724 
1 1 1   41    9   30 o   3.8182   0.7820   0.1718   0.0637   0.1398   0.0873   0.2080   0.0930   3.4574   1.1134   4.1789   1.0985 -0.7215686 1.564026 
1 1 1   41    9   31 o   2.2505   0.7096  -0.0130   0.0650  -0.0098   0.0897  -0.0165   0.0943   2.2428   0.9958   2.2582   1.0112 -0.1538777E-01 1.419178 
1 1 1   41    9   32 o   3.5099   0.7593   0.1430   0.0590   0.1136   0.0820   0.1747   0.0850   3.1756   1.0793   3.8442   1.0683 -0.6686001 1.518627 
1 1 1   41    9   33 o   4.7940   0.5821   0.2549   0.0538   0.2966   0.0753   0.2112   0.0770   5.2813   0.7125   4.3067   0.9206 0.9746513 1.164118 
1 1 1   41    9   34 o   4.4100   0.6183   0.2180   0.0524   0.2108   0.0710   0.2266   0.0778   4.3426   0.8476   4.4774   0.9004 -0.1348572 1.236588 
1 1 1   41    9   35 o   2.5486   0.6815   0.0590   0.0481   0.0752   0.0675   0.0424   0.0685   2.7102   0.9746   2.3870   0.9529 0.3231206 1.362990 
1 1 1   41    9   36 o   1.9598   0.6106  -0.0072   0.0467   0.0006   0.0659  -0.0152   0.0663   2.0116   0.8757   1.9080   0.8513 0.1035959 1.221250 
1 1 1   41    9   37 o   3.4425   0.5621   0.1277   0.0414   0.0588   0.0564   0.2081   0.0609   2.4522   0.8899   4.4328   0.6870 -1.980623 1.124274 
1 1 1   41   10    0 o   1.6199   0.8191  -0.1671   0.1544  -0.1671   0.1544  -0.1671   0.1544   1.6199   1.1584   1.6199   1.1584 0.000000 0.000000 
1 1 1   41   10    1 o   3.5491   1.0194   0.1081   0.1132   0.1029   0.1545   0.1141   0.1664   3.4871   1.4152   3.6112   1.4675 -0.1240480 2.038729 
1 1 1   41   10    2 o   4.4216   1.0528   0.2401   0.1111   0.2703   0.1520   0.2053   0.1629   4.6680   1.4648   4.1752   1.5125 0.4928379 2.105522 
1 1 1   41   10    3 o   3.4742   0.9609   0.0772   0.1082   0.2204   0.1533  -0.0647   0.1526   4.2707   1.4750   2.6776   1.2320 1.593043 1.921850 
1 1 1   41   10    4 o   3.2310   0.9615   0.0402   0.1101   0.1436   0.1603  -0.0521   0.1516   3.7486   1.4699   2.7134   1.2398 1.035141 1.922942 
1 1 1   41   10    5 o   4.3023   1.0454   0.2264   0.1090   0.2151   0.1546   0.2376   0.1537   4.2164   1.4788   4.3882   1.4780 -0.1717525 2.090811 
1 1 1   41   10    6 o   5.7240   0.9794   0.4056   0.1117   0.3407   0.1591   0.4687   0.1570   5.1912   1.4673   6.2568   1.2977 -1.065620 1.958891 
1 1 1   41   10    7 o   4.7018   1.0630   0.2800   0.1133   0.2436   0.1555   0.3211   0.1654   4.4107   1.4867   4.9929   1.5199 -0.5822573 2.126056 
1 1 1   41   10    8 o   3.5292   1.0054   0.1136   0.1106   0.0694   0.1560   0.1582   0.1567   3.2686   1.3826   3.7898   1.4600 -0.5212085 2.010767 
1 1 1   41   10    9 o   3.3762   0.9938   0.0891   0.1117   0.0633   0.1592   0.1142   0.1569   3.2451   1.3855   3.5073   1.4251 -0.2622261 1.987639 
1 1 1   41   10   10 o   5.0393   0.9932   0.3240   0.1103   0.1982   0.1556   0.4510   0.1564   4.0290   1.4765   6.0496   1.3289 -2.020583 1.986466 
1 1 1   41   10   11 o   2.7706   0.8911  -0.0340   0.1093  -0.0870   0.1558   0.0175   0.1535   2.5765   1.2068   2.9648   1.3113 -0.3883371 1.782132 
1 1 1   41   10   12 o   6.0031   0.8913   0.4409   0.1032   0.4412   0.1530   0.4407   0.1399   5.9494   1.3207   6.0569   1.1971 -0.1075726 1.782534 
1 1 1   41   10   13 f   10.295   0.4600   1.1134   0.0946   1.0392   0.1306   1.1952   0.1372   9.9298   0.6579   10.661   0.6433 -0.7311707 0.9200882 
1 1 1   41   10   14 o   2.6265   0.8394  -0.0193   0.0940  -0.0181   0.1312  -0.0205   0.1346   2.6167   1.1812   2.6362   1.1929 -0.1943278E-01 1.678795 
1 1 1   41   10   15 o   2.8853   0.8769   0.0349   0.0919   0.0005   0.1265   0.0734   0.1337   2.6629   1.1825   3.1078   1.2952 -0.4449198 1.753816 
1 1 1   41   10   16 o   7.3162   0.6083   0.5866   0.0885   0.6438   0.1243   0.5278   0.1261   7.7175   0.8052   6.9148   0.9121 0.8026142 1.216681 
1 1 1   41   10   17 o   2.2720   0.7512  -0.0794   0.0856  -0.1011   0.1207  -0.0574   0.1214   2.1860   1.0337   2.3580   1.0903 -0.1719904 1.502431 
1 1 1   41   10   18 o   5.6652   0.7338   0.3699   0.0807   0.4329   0.1144   0.3076   0.1138   6.2619   0.9135   5.0685   1.1487 1.193492 1.467667 
1 1 1   41   10   19 o   3.1359   0.8551   0.0915   0.0792   0.1471   0.1106   0.0331   0.1134   3.5448   1.2502   2.7270   1.1671 0.8177993 1.710273 
1 1 1   41   10   20 o   2.8481   0.8293   0.0569   0.0768   0.0295   0.1089   0.0841   0.1084   2.6672   1.1426   3.0290   1.2021 -0.3618062 1.658539 
1 1 1   41   10   21 o   2.8211   0.8220   0.0504   0.0764   0.0958   0.1096   0.0076   0.1066   3.1220   1.2171   2.5202   1.1053 0.6017699 1.644072 
1 1 1   41   10   22 o   3.6233   0.7431   0.1148   0.0768  -0.0766   0.1083   0.3080   0.1088   2.1393   1.0028   5.1073   1.0970 -2.967994 1.486262 
1 1 1   41   10   23 o   3.1068   0.8698   0.0904   0.0807   0.0703   0.1190   0.1076   0.1099   2.9987   1.2335   3.2148   1.2268 -0.2160890 1.739633 
1 1 1   41   10   24 o   3.2369   0.8524   0.1126   0.0741   0.1220   0.1039   0.1029   0.1056   3.3142   1.2073   3.1595   1.2037 0.1547086 1.704834 
1 1 1   41   10   25 o   2.5871   0.7928   0.0134   0.0773   0.0521   0.1055  -0.0315   0.1135   2.7841   1.1549   2.3900   1.0865 0.3940208 1.585607 
1 1 1   41   10   26 o   2.6319   0.7927   0.0308   0.0734   0.0499   0.0969   0.0050   0.1125   2.7014   1.1126   2.5623   1.1294 0.1390929 1.585367 
1 1 1   41   10   27 o   3.2833   0.7390   0.1070   0.0662   0.2163   0.0911  -0.0154   0.0964   4.2794   1.0666   2.2873   1.0233 1.992029 1.478094 
1 1 1   41   10   28 o   2.4406   0.7335   0.0210   0.0627  -0.0007   0.0861   0.0454   0.0915   2.2578   0.9919   2.6234   1.0809 -0.3656874 1.466997 
1 1 1   41   10   29 o   5.2343   0.5586   0.3027   0.0556   0.3668   0.0778   0.2359   0.0795   5.8984   0.6598   4.5701   0.9017 1.328306 1.117284 
1 1 1   41   10   30 o   2.5401   0.7157   0.0504   0.0548   0.0570   0.0761   0.0433   0.0789   2.5874   1.0131   2.4929   1.0113 0.9454250E-01 1.431483 
1 1 1   41   10   31 o   2.0274   0.6320  -0.0080   0.0501  -0.0230   0.0695   0.0082   0.0724   1.9042   0.8596   2.1507   0.9266 -0.2465100 1.263914 
1 1 1   41   10   32 o   2.1506   0.6424   0.0092   0.0489  -0.0260   0.0687   0.0455   0.0697   1.8738   0.8497   2.4273   0.9638 -0.5535791 1.284868 
1 1 1   41   10   33 o   2.3994   0.6481   0.0489   0.0441   0.0672   0.0616   0.0298   0.0630   2.5850   0.9308   2.2138   0.9020 0.3711405 1.296167 
1 1 1   41   10   34 o   2.7580   0.6482   0.0813   0.0422   0.0638   0.0581   0.1008   0.0614   2.5227   0.9040   2.9933   0.9293 -0.4706388 1.296461 
1 1 1   41   10   35 o   2.5238   0.6287   0.0646   0.0399   0.0780   0.0553   0.0502   0.0575   2.6852   0.8868   2.3624   0.8915 0.3228471 1.257447 
1 1 1   41   11    0 f   8.0197   0.6150   0.6947   0.1366   0.6947   0.1366   0.6947   0.1366   8.0197   0.8697   8.0197   0.8697 0.000000 0.000000 
1 1 1   41   11    1 o   4.1304   0.9759   0.2073   0.0992   0.1211   0.1366   0.3037   0.1444   3.4204   1.3519   4.8403   1.4079 -1.419951 1.951867 
1 1 1   41   11    2 o   7.4100   0.6708   0.6153   0.0983   0.6773   0.1355   0.5462   0.1430   7.8745   0.8601   6.9454   1.0296 0.9290452 1.341568 
1 1 1   41   11    3 o   3.3995   0.9666   0.1136   0.1003   0.1267   0.1484   0.1026   0.1360   3.5010   1.4010   3.2980   1.3321 0.2029307 1.933165 
1 1 1   41   11    4 o   3.7672   0.9304   0.1510   0.0964   0.2807   0.1376   0.0259   0.1352   4.6754   1.3790   2.8589   1.2493 1.816488 1.860707 
1 1 1   41   11    5 o   4.3006   0.9731   0.2361   0.0945   0.2365   0.1342   0.2356   0.1330   4.3031   1.3796   4.2982   1.3729 0.4828930E-02 1.946280 
1 1 1   41   11    6 o   5.3041   0.8309   0.3603   0.0973   0.5661   0.1330   0.1235   0.1426   7.1483   0.9301   3.4598   1.3771 3.688471 1.661748 
1 1 1   41   11    7 o   2.6933   0.8490  -0.0070   0.0937  -0.0459   0.1315   0.0331   0.1336   2.5028   1.1483   2.8837   1.2509 -0.3808277 1.698064 
1 1 1   41   11    8 o   3.9772   0.9547   0.1956   0.0925   0.2420   0.1294   0.1471   0.1322   4.3649   1.3476   3.5895   1.3528 0.7754321 1.909471 
1 1 1   41   11    9 o   2.4817   0.8096  -0.0558   0.0940  -0.0867   0.1333  -0.0250   0.1328   2.3632   1.1086   2.6002   1.1801 -0.2369835 1.619105 
1 1 1   41   11   10 o   2.7895   0.8358  -0.0173   0.0920  -0.1706   0.1299   0.1370   0.1303   2.0701   1.0036   3.5088   1.3367 -1.438735 1.671529 
1 1 1   41   11   11 o   2.9846   0.8862   0.0600   0.0896   0.0671   0.1262   0.0527   0.1271   3.0251   1.2597   2.9442   1.2468 0.8093333E-01 1.772383 
1 1 1   41   11   12 o   7.0959   0.6195   0.5518   0.0879   0.5543   0.1230   0.5492   0.1257   7.1210   0.8634   7.0707   0.8887 0.5034447E-01 1.239078 
1 1 1   41   11   13 o   3.3924   0.9027   0.1143   0.0894   0.0249   0.1292   0.1964   0.1239   2.8082   1.2244   3.9765   1.3268 -1.168332 1.805393 
1 1 1   41   11   14 o   3.3703   0.9012   0.1217   0.0839   0.0934   0.1179   0.1509   0.1196   3.1480   1.2523   3.5925   1.2964 -0.4445145 1.802431 
1 1 1   41   11   15 o   4.0236   0.8659   0.1977   0.0772   0.2382   0.1091   0.1572   0.1091   4.4134   1.2036   3.6338   1.2451 0.7796359 1.731719 
1 1 1   41   11   16 o   3.4177   0.8666   0.1276   0.0771   0.0792   0.1062   0.1814   0.1121   2.9806   1.1878   3.8549   1.2622 -0.8743076 1.733195 
1 1 1   41   11   17 o   3.4133   0.8479   0.1179   0.0782   0.2144   0.1133   0.0301   0.1080   4.1632   1.2561   2.6633   1.1394 1.499890 1.695883 
1 1 1   41   11   18 o   2.7887   0.8117   0.0376   0.0774   0.1125   0.1098  -0.0365   0.1092   3.2547   1.2309   2.3227   1.0585 0.9319761 1.623408 
1 1 1   41   11   19 o   3.4763   0.8587   0.1400   0.0738   0.1244   0.1045   0.1556   0.1044   3.3360   1.2109   3.6167   1.2179 -0.2807403 1.717417 
1 1 1   41   11   20 o   4.9021   0.7730   0.2860   0.0743   0.3430   0.1049   0.2285   0.1053   5.4700   0.9955   4.3341   1.1827 1.135872 1.545913 
1 1 1   41   11   21 o   3.4266   0.8783   0.1332   0.0787   0.1604   0.1060   0.0997   0.1177   3.6620   1.2273   3.1912   1.2569 0.4708209 1.756690 
1 1 1   41   11   22 o   3.1622   0.8740   0.0985   0.0804   0.0794   0.1220   0.1132   0.1068   3.0755   1.2544   3.2489   1.2174 -0.1734049 1.748016 
1 1 1   41   11   23 o   3.4136   0.8259   0.1331   0.0691   0.1685   0.0977   0.0977   0.0977   3.7463   1.1736   3.0809   1.1623 0.6654162 1.651758 
1 1 1   41   11   24 o   2.8541   0.7921   0.0695   0.0670   0.0378   0.0934   0.1033   0.0963   2.5851   1.0803   3.1231   1.1587 -0.5380549 1.584146 
1 1 1   41   11   25 o   4.2248   0.7604   0.2114   0.0637   0.2131   0.0822   0.2088   0.1006   4.2967   0.9784   4.1529   1.1643 0.1438279 1.520836 
1 1 1   41   11   26 o   3.2886   0.7305   0.1241   0.0541   0.1447   0.0763   0.1034   0.0766   3.5233   1.0227   3.0539   1.0435 0.4693854 1.461096 
1 1 1   41   11   27 o   4.1579   0.6298   0.1955   0.0508   0.1788   0.0712   0.2130   0.0726   3.9584   0.9164   4.3573   0.8643 -0.3989630 1.259692 
1 1 1   41   11   28 o   3.2058   0.6981   0.1167   0.0503   0.1471   0.0711   0.0859   0.0713   3.5672   0.9704   2.8444   1.0038 0.7228372 1.396195 
1 1 1   41   11   29 o   3.1414   0.6618   0.1086   0.0471   0.0626   0.0652   0.1586   0.0681   2.5598   0.9527   3.7231   0.9189 -1.163272 1.323639 
1 1 1   41   11   30 o   2.3958   0.6599   0.0471   0.0457   0.0558   0.0639   0.0379   0.0654   2.4775   0.9384   2.3142   0.9282 0.1632767 1.319886 
1 1 1   41   11   31 o   2.0986   0.6216   0.0156   0.0442  -0.0017   0.0611   0.0345   0.0641   1.9278   0.8413   2.2693   0.9154 -0.3415418 1.243252 
1 1 1   41   11   32 f   1.9458   0.5954  -0.0040   0.0440  -0.0358   0.0632   0.0259   0.0613   1.7334   0.7956   2.1582   0.8860 -0.4248741 1.190751 
1 1 1   41   11   33 o   1.8227   0.5645  -0.0257   0.0417  -0.0736   0.0565   0.0320   0.0620   1.4236   0.6838   2.2218   0.8984 -0.7982430 1.129013 
1 1 1   41   12    0 f   2.1992   0.9660   0.0583   0.1172   0.0583   0.1172   0.0583   0.1172   2.1992   1.3661   2.1992   1.3661 0.000000 0.000000 
1 1 1   41   12    1 o   2.9568   0.8692   0.0629   0.0847   0.0661   0.1163   0.0593   0.1236   2.9541   1.2181   2.9595   1.2402 -0.5321741E-02 1.738362 
1 1 1   41   12    2 o   4.3831   0.9178   0.2425   0.0873   0.2044   0.1277   0.2759   0.1195   4.0411   1.3474   4.7251   1.2465 -0.6839881 1.835546 
1 1 1   41   12    3 o   4.4347   0.8810   0.2434   0.0817   0.2696   0.1156   0.2172   0.1156   4.6873   1.2212   4.1821   1.2703 0.5052652 1.762082 
1 1 1   41   12    4 o   2.9271   0.8511   0.0625   0.0810   0.0938   0.1138   0.0303   0.1152   3.1294   1.2348   2.7249   1.1716 0.4045482 1.702168 
1 1 1   41   12    5 o   6.3948   0.6385   0.4514   0.0814   0.4649   0.1118   0.4362   0.1187   6.5265   0.8563   6.2631   0.9472 0.2633777 1.276912 
1 1 1   41   12    6 f   3.6223   0.8786   0.1520   0.0791   0.1005   0.1105   0.2060   0.1132   3.1619   1.2242   4.0826   1.2606 -0.9206514 1.757205 
1 1 1   41   12    7 o   3.3974   0.8677   0.1225   0.0796   0.1910   0.1129   0.0548   0.1123   3.9422   1.2651   2.8526   1.1879 1.089578 1.735380 
1 1 1   41   12    8 o   2.7732   0.8269   0.0439   0.0785   0.0438   0.1096   0.0439   0.1125   2.7615   1.1630   2.7849   1.1759 -0.2339959E-01 1.653861 
1 1 1   41   12    9 o   2.7671   0.8104   0.0361   0.0770  -0.0308   0.1078   0.1057   0.1100   2.3339   1.0604   3.2004   1.2258 -0.8665838 1.620769 
1 1 1   41   12   10 o   3.4911   0.8481   0.1359   0.0759   0.2040   0.1069   0.0666   0.1079   4.0827   1.2179   2.8995   1.1805 1.183235 1.696129 
1 1 1   41   12   11 o   2.6520   0.8084   0.0240   0.0783   0.0423   0.1069   0.0029   0.1149   2.7306   1.1494   2.5735   1.1370 0.1570506 1.616707 
1 1 1   41   12   12 o   4.6931   0.8458   0.2694   0.0812   0.2033   0.1143   0.3367   0.1154   4.0541   1.2699   5.3321   1.1175 -1.278089 1.691588 
1 1 1   41   12   13 o   7.9120   0.4969   0.6657   0.0778   0.7839   0.1116   0.5541   0.1085   8.6315   0.6467   7.1924   0.7546 1.439092 0.9938112 
1 1 1   41   12   14 o   2.4303   0.7730  -0.0620   0.0829   0.0605   0.1233  -0.1631   0.1120   2.9653   1.2405   1.8953   0.9228 1.069932 1.546086 
1 1 1   41   12   15 o   2.5374   0.7867  -0.0090   0.0797  -0.0799   0.1132   0.0610   0.1124   2.1808   1.0228   2.8940   1.1957 -0.7131815 1.573468 
1 1 1   41   12   16 o   4.5711   0.8413   0.2524   0.0786   0.1982   0.1078   0.3140   0.1149   4.0208   1.2280   5.1213   1.1504 -1.100498 1.682620 
1 1 1   41   12   17 o   3.1341   0.8720   0.0938   0.0808   0.1149   0.1110   0.0702   0.1177   3.2785   1.2384   2.9898   1.2279 0.2887306 1.743953 
1 1 1   41   12   18 o   6.5682   0.5410   0.4626   0.0710   0.4475   0.0991   0.4786   0.1019   6.4569   0.7671   6.6794   0.7631 -0.2225184 1.082083 
1 1 1   41   12   19 o   2.4713   0.7659   0.0040   0.0727  -0.0167   0.1011   0.0262   0.1047   2.3323   1.0456   2.6103   1.1193 -0.2780073 1.531703 
1 1 1   41   12   20 o   2.1323   0.6966  -0.0548   0.0701  -0.0763   0.0982  -0.0325   0.1002   2.0220   0.9491   2.2427   1.0198 -0.2207544 1.393118 
1 1 1   41   12   21 o   2.5985   0.7590   0.0430   0.0642   0.0291   0.0964   0.0541   0.0861   2.5526   1.0836   2.6443   1.0631 -0.9168577E-01 1.517999 
1 1 1   41   12   22 o   5.3876   0.5145   0.3094   0.0554   0.2943   0.0778   0.3250   0.0788   5.2475   0.7418   5.5278   0.7132 -0.2803202 1.028993 
1 1 1   41   12   23 o   2.7265   0.7286   0.0711   0.0545   0.0765   0.0766   0.0656   0.0776   2.7763   1.0328   2.6768   1.0280 0.9956598E-01 1.457194 
1 1 1   41   12   24 o   2.5172   0.7160   0.0470   0.0552   0.0555   0.0742   0.0365   0.0827   2.5575   1.0004   2.4769   1.0246 0.8061504E-01 1.432032 
1 1 1   41   12   25 o   3.6698   0.6628   0.1546   0.0490   0.1739   0.0699   0.1359   0.0688   3.9055   0.9109   3.4342   0.9630 0.4712758 1.325588 
1 1 1   41   12   26 o   3.5010   0.6611   0.1410   0.0473   0.1496   0.0657   0.1318   0.0680   3.6180   0.9087   3.3841   0.9605 0.2339432 1.322292 
1 1 1   41   12   27 o   2.4773   0.6652   0.0555   0.0455   0.0520   0.0646   0.0589   0.0642   2.4423   0.9380   2.5123   0.9434 -0.7000995E-01 1.330305 
1 1 1   41   12   28 o   2.5510   0.6204   0.0496   0.0443  -0.0163   0.0610   0.1231   0.0644   1.8215   0.8146   3.2805   0.9360 -1.459002 1.240852 
1 1 1   41   12   29 o   3.2863   0.6135   0.1224   0.0409   0.1184   0.0581   0.1263   0.0576   3.2317   0.8772   3.3410   0.8581 -0.1092992 1.227082 
1 1 1   41   12   30 f   1.8014   0.5683  -0.0156   0.0419  -0.0033   0.0582  -0.0289   0.0604   1.8722   0.8189   1.7306   0.7883 0.1416675 1.136641 
1 1 1   41   13    0 o   2.8925   1.0233   0.1397   0.1013   0.1397   0.1013   0.1397   0.1013   2.8925   1.4472   2.8925   1.4472 0.000000 0.000000 
1 1 1   41   13    1 o   3.2819   0.8218   0.0907   0.0775   0.2186   0.1132  -0.0222   0.1063   4.2050   1.2528   2.3588   1.0640 1.846127 1.643699 
1 1 1   41   13    2 o   2.5940   0.7810   0.0238   0.0727   0.0622   0.1015  -0.0166   0.1042   2.8234   1.1466   2.3645   1.0606 0.4589050 1.561912 
1 1 1   41   13    3 o   4.6121   0.7614   0.2539   0.0704   0.3289   0.0996   0.1788   0.0996   5.3766   0.9608   3.8476   1.1814 1.528940 1.522782 
1 1 1   41   13    4 o   2.9591   0.8236   0.0778   0.0720   0.0528   0.0993   0.1056   0.1046   2.7407   1.1269   3.1774   1.2013 -0.4367340 1.647133 
1 1 1   41   13    5 o   5.9041   0.5976   0.3783   0.0704   0.3550   0.0964   0.4051   0.1032   5.7101   0.8437   6.0981   0.8464 -0.3879623 1.195102 
1 1 1   41   13    6 o   3.5467   0.8288   0.1371   0.0740   0.0552   0.1023   0.2272   0.1072   2.7808   1.1436   4.3127   1.2000 -1.531883 1.657634 
1 1 1   41   13    7 o   2.6455   0.8031   0.0272   0.0764   0.0287   0.1064   0.0255   0.1096   2.6412   1.1305   2.6498   1.1411 -0.8607864E-02 1.606284 
1 1 1   41   13    8 o   3.5539   0.7773   0.1288   0.0733   0.2611   0.1037  -0.0030   0.1036   4.6763   1.1218   2.4315   1.0761 2.244732 1.554508 
1 1 1   41   13    9 o   2.6704   0.7999   0.0338   0.0744   0.0102   0.1048   0.0577   0.1055   2.5178   1.1001   2.8230   1.1616 -0.3052106 1.599831 
1 1 1   41   13   10 o   2.6358   0.7794   0.0203   0.0730  -0.0508   0.1017   0.0958   0.1048   2.1741   1.0026   3.0976   1.1936 -0.9234228 1.558810 
1 1 1   41   13   11 o   3.4051   0.8306   0.1247   0.0740   0.0474   0.1050   0.2010   0.1043   2.7488   1.1470   4.0613   1.2015 -1.312557 1.661120 
1 1 1   41   13   12 o   2.9089   0.8221   0.0653   0.0738   0.0220   0.1012   0.1146   0.1080   2.5525   1.0977   3.2653   1.2242 -0.7128568 1.644252 
1 1 1   41   13   13 o   6.0701   0.5615   0.3970   0.0681   0.3883   0.0938   0.4067   0.0990   6.0073   0.7807   6.1328   0.8073 -0.1254420 1.123073 
1 1 1   41   13   14 o   2.4286   0.7637  -0.0122   0.0756  -0.0478   0.1074   0.0228   0.1064   2.2516   1.0350   2.6056   1.1233 -0.3540714 1.527452 
1 1 1   41   13   15 o   3.6766   0.8476   0.1617   0.0724   0.1865   0.1009   0.1354   0.1039   3.9230   1.1860   3.4301   1.2113 0.4928229 1.695235 
1 1 1   41   13   16 o   3.9968   0.7919   0.1917   0.0664   0.2178   0.0929   0.1644   0.0949   4.2856   1.0824   3.7080   1.1562 0.5776565 1.583844 
1 1 1   41   13   17 o   2.6121   0.7553   0.0394   0.0655   0.0848   0.0896  -0.0127   0.0959   2.9272   1.1104   2.2969   1.0243 0.6302423 1.510660 
1 1 1   41   13   18 o   4.0234   0.7335   0.1891   0.0607   0.1386   0.0841   0.2441   0.0877   3.4439   1.0905   4.6029   0.9814 -1.159041 1.467096 
1 1 1   41   13   19 f   3.2549   0.7403   0.1148   0.0590   0.0511   0.0826   0.1809   0.0842   2.5913   1.0418   3.9184   1.0520 -1.327070 1.480586 
1 1 1   41   13   20 o   3.4710   0.7486   0.1391   0.0571   0.1672   0.0835   0.1145   0.0783   3.7646   1.0625   3.1774   1.0547 0.5871756 1.497118 
1 1 1   41   13   21 o   5.4755   0.4555   0.3175   0.0493   0.2669   0.0701   0.3674   0.0694   5.0154   0.6984   5.9357   0.5850 -0.9202142 0.9110616 
1 1 1   41   13   22 o   2.5008   0.6552   0.0370   0.0504  -0.0407   0.0712   0.1148   0.0713   1.8286   0.8416   3.1730   1.0044 -1.344483 1.310350 
1 1 1   41   13   23 o   3.5178   0.6688   0.1440   0.0486   0.1660   0.0659   0.1177   0.0720   3.8283   0.8788   3.2073   1.0085 0.6210909 1.337651 
1 1 1   41   13   24 o   2.9357   0.6730   0.0958   0.0454   0.1068   0.0637   0.0844   0.0647   3.0715   0.9447   2.8000   0.9588 0.2715013 1.346044 
1 1 1   41   13   25 o   1.9853   0.6078   0.0027   0.0444   0.0037   0.0618   0.0017   0.0639   1.9787   0.8546   1.9918   0.8645 -0.1307428E-01 1.215587 
1 1 1   41   13   26 o   2.5050   0.6436   0.0617   0.0417   0.0643   0.0578   0.0590   0.0603   2.5266   0.9025   2.4834   0.9178 0.4317665E-01 1.287151 
1 1 1   41   13   27 o   2.4384   0.6301   0.0571   0.0402   0.0487   0.0563   0.0658   0.0574   2.3353   0.8819   2.5415   0.9002 -0.2062216 1.260203 
1 1 1   41   14    0 o   3.1926   1.0479   0.1661   0.1041   0.1661   0.1041   0.1661   0.1041   3.1926   1.4819   3.1926   1.4819 0.000000 0.000000 
1 1 1   41   14    1 o   2.3499   0.7493  -0.0261   0.0753   0.0063   0.1046  -0.0611   0.1085   2.4938   1.0942   2.2060   1.0241 0.2877154 1.498680 
1 1 1   41   14    2 o   3.1192   0.8108   0.0971   0.0700   0.0379   0.1005   0.1528   0.0976   2.6490   1.1148   3.5894   1.1776 -0.9404182 1.621552 
1 1 1   41   14    3 o   3.5996   0.8244   0.1538   0.0677   0.1518   0.0956   0.1557   0.0958   3.5801   1.1659   3.6191   1.1659 -0.3899741E-01 1.648839 
1 1 1   41   14    4 o   3.6016   0.7944   0.1498   0.0733   0.2410   0.0975   0.0312   0.1111   4.5067   1.0913   2.6965   1.1546 1.810269 1.588757 
1 1 1   41   14    5 f   2.5658   0.7685   0.0245   0.0698  -0.0157   0.0990   0.0642   0.0985   2.3141   1.0359   2.8175   1.1354 -0.5034194 1.536965 
1 1 1   41   14    6 o   2.4243   0.7424  -0.0109   0.0704  -0.0841   0.0979   0.0674   0.1013   1.9878   0.9369   2.8609   1.1520 -0.8731221 1.484852 
1 1 1   41   14    7 o   4.0257   0.8037   0.1956   0.0682   0.2241   0.0947   0.1648   0.0984   4.3437   1.0909   3.7076   1.1807 0.6361074 1.607482 
1 1 1   41   14    8 o   5.1156   0.6609   0.2957   0.0655   0.3499   0.0928   0.2418   0.0925   5.6839   0.8165   4.5473   1.0395 1.136620 1.321872 
1 1 1   41   14    9 o   2.4434   0.7481   0.0101   0.0681  -0.0183   0.0961   0.0388   0.0965   2.2677   1.0179   2.6191   1.0966 -0.3513231 1.496182 
1 1 1   41   14   10 o   2.2288   0.7016  -0.0281   0.0661  -0.0958   0.0952   0.0347   0.0917   1.9092   0.9100   2.5484   1.0682 -0.6391526 1.403272 
1 1 1   41   14   11 f   2.5196   0.7280   0.0380   0.0597   0.0712   0.0831   0.0025   0.0858   2.7654   1.0633   2.2738   0.9946 0.4916070 1.455952 
1 1 1   41   14   12 o   5.1098   0.5929   0.2883   0.0588   0.3192   0.0824   0.2563   0.0840   5.4590   0.7547   4.7606   0.9147 0.6983318 1.185812 
1 1 1   41   14   13 o   4.7567   0.6215   0.2544   0.0572   0.2942   0.0793   0.2113   0.0826   5.2399   0.7564   4.2735   0.9863 0.9664063 1.242953 
1 1 1   41   14   14 o   2.9845   0.7518   0.0949   0.0572   0.1144   0.0801   0.0747   0.0816   3.1804   1.0672   2.7887   1.0591 0.3916686 1.503507 
1 1 1   41   14   15 o   2.5024   0.7138   0.0412   0.0562   0.0714   0.0802   0.0122   0.0787   2.7492   1.0484   2.2556   0.9691 0.4935207 1.427680 
1 1 1   41   14   16 o   4.7865   0.5406   0.2453   0.0517   0.2305   0.0714   0.2616   0.0750   4.6325   0.7703   4.9404   0.7586 -0.3079123 1.081143 
1 1 1   41   14   17 o   3.4561   0.7211   0.1389   0.0534   0.1519   0.0749   0.1256   0.0761   3.6126   1.0023   3.2996   1.0369 0.3129783 1.442141 
1 1 1   41   14   18 o   2.7143   0.7189   0.0701   0.0528   0.0559   0.0719   0.0868   0.0778   2.5431   0.9872   2.8856   1.0454 -0.3424871 1.437822 
1 1 1   41   14   19 o   3.2144   0.6555   0.1131   0.0487   0.1804   0.0696   0.0489   0.0680   3.9858   0.8955   2.4429   0.9574 1.542882 1.310941 
1 1 1   41   14   20 o   3.7356   0.6368   0.1589   0.0471   0.1551   0.0652   0.1630   0.0680   3.6925   0.8921   3.7788   0.9089 -0.8636117E-01 1.273573 
1 1 1   41   14   21 o   5.5612   0.4087   0.3226   0.0446   0.2466   0.0615   0.4070   0.0647   4.8461   0.6341   6.2762   0.5157 -1.430098 0.8173238 
1 1 1   41   14   22 o   2.2866   0.6548   0.0329   0.0470   0.0495   0.0662   0.0159   0.0668   2.4323   0.9465   2.1409   0.9051 0.2913864 1.309656 
1 1 1   41   14   23 o   3.5735   0.5924   0.1439   0.0416   0.1401   0.0603   0.1473   0.0575   3.5182   0.8624   3.6289   0.8123 -0.1107428 1.184727 
1 1 1   41   14   24 o   2.1398   0.6135   0.0257   0.0413   0.0088   0.0564   0.0452   0.0606   1.9432   0.8272   2.3365   0.9064 -0.3932983 1.227077 
1 1 1   41   15    0 o   2.9287   1.0383   0.1438   0.1044   0.1438   0.1044   0.1438   0.1044   2.9287   1.4684   2.9287   1.4684 0.000000 0.000000 
1 1 1   41   15    1 o   3.1338   0.8293   0.0952   0.0736   0.1537   0.1037   0.0359   0.1044   3.5989   1.2140   2.6687   1.1302 0.9301755 1.658654 
1 1 1   41   15    2 o   3.1985   0.8072   0.0774   0.0744  -0.0285   0.0995   0.2120   0.1121   2.2534   1.0223   4.1435   1.2496 -1.890062 1.614484 
1 1 1   41   15    3 o   3.0205   0.8335   0.0751   0.0758   0.0172   0.1040   0.1407   0.1106   2.5501   1.1050   3.4909   1.2483 -0.9408078 1.667065 
1 1 1   41   15    4 o   2.1823   0.6941  -0.0226   0.0640  -0.0103   0.0897  -0.0353   0.0912   2.2403   0.9952   2.1243   0.9679 0.1159599 1.388233 
1 1 1   41   15    5 o   2.4942   0.7214   0.0358   0.0584   0.0700   0.0836   0.0033   0.0816   2.7591   1.0658   2.2292   0.9724 0.5298698 1.442771 
1 1 1   41   15    6 o   3.1330   0.7569   0.1092   0.0575   0.1294   0.0808   0.0886   0.0818   3.3437   1.0702   2.9224   1.0707 0.4212646 1.513789 
1 1 1   41   15    7 o   2.3703   0.7055   0.0180   0.0587   0.0582   0.0824  -0.0234   0.0836   2.6486   1.0489   2.0920   0.9437 0.5565717 1.410932 
1 1 1   41   15    8 o   2.1368   0.6752  -0.0158   0.0589  -0.0282   0.0816  -0.0023   0.0850   2.0387   0.9252   2.2350   0.9836 -0.1962187 1.350367 
1 1 1   41   15    9 o   2.6293   0.7086   0.0412   0.0587  -0.0423   0.0837   0.1221   0.0824   1.9930   0.9150   3.2656   1.0821 -1.272642 1.417106 
1 1 1   41   15   10 o   3.1606   0.7394   0.1116   0.0552   0.1395   0.0790   0.0848   0.0773   3.4587   1.0499   2.8624   1.0415 0.5962861 1.478835 
1 1 1   41   15   11 o   4.4260   0.6105   0.2199   0.0521   0.2356   0.0738   0.2042   0.0735   4.6040   0.8325   4.2479   0.8932 0.3561492 1.221015 
1 1 1   41   15   12 o   2.3538   0.6737   0.0261   0.0517  -0.0183   0.0717   0.0743   0.0747   1.9640   0.8804   2.7436   1.0201 -0.7795812 1.347492 
1 1 1   41   15   13 o   2.4457   0.6782   0.0440   0.0501   0.0760   0.0700   0.0104   0.0717   2.7329   0.9911   2.1586   0.9259 0.5743353 1.356303 
1 1 1   41   15   14 o   2.2889   0.6667   0.0294   0.0493   0.0231   0.0687   0.0362   0.0709   2.2224   0.9277   2.3555   0.9577 -0.1331141 1.333320 
1 1 1   41   15   15 o   3.6970   0.6171   0.1548   0.0450   0.1444   0.0631   0.1655   0.0640   3.5626   0.8882   3.8314   0.8570 -0.2688377 1.234253 
1 1 1   41   15   16 o   2.1348   0.6338   0.0147   0.0467  -0.0112   0.0670   0.0393   0.0652   1.9444   0.8623   2.3251   0.9292 -0.3807085 1.267650 
1 1 1   41   15   17 o   2.7307   0.6547   0.0778   0.0437   0.0516   0.0611   0.1054   0.0625   2.4084   0.9160   3.0529   0.9358 -0.6444974 1.309479 
1 1 1   41   15   18 o   2.9433   0.6215   0.0936   0.0426   0.1441   0.0604   0.0436   0.0601   3.5708   0.8556   2.3158   0.9017 1.254947 1.243074 
1 1 1   41   15   19 o   2.4916   0.6574   0.0584   0.0439   0.0603   0.0628   0.0565   0.0615   2.5169   0.9354   2.4662   0.9241 0.5061078E-01 1.314849 
1 1 1   41   15   20 o   2.3653   0.6467   0.0468   0.0435   0.0533   0.0624   0.0407   0.0607   2.4381   0.9262   2.2925   0.9029 0.1456456 1.293450 
1 1 1   41   16    0 o   5.6736   0.4096   0.3383   0.0645   0.3383   0.0645   0.3383   0.0645   5.6736   0.5792   5.6736   0.5792 0.000000 0.000000 
1 1 1   41   16    1 o   2.7742   0.7085   0.0749   0.0509   0.0486   0.0681   0.1084   0.0768   2.4403   0.9575   3.1080   1.0446 -0.6676557 1.417073 
1 1 1   41   16    2 o   3.2263   0.7010   0.1203   0.0511   0.1478   0.0684   0.0856   0.0768   3.5844   0.9414   2.8682   1.0388 0.7161171 1.401932 
1 1 1   41   16    3 o   3.1231   0.6802   0.1031   0.0496   0.0518   0.0668   0.1660   0.0740   2.4595   0.9519   3.7866   0.9718 -1.327040 1.360319 
1 1 1   41   16    4 f   3.0618   0.7281   0.1043   0.0530   0.0895   0.0753   0.1189   0.0747   2.9010   1.0304   3.2226   1.0290 -0.3215816 1.456206 
1 1 1   41   16    5 o   3.2552   0.7259   0.1212   0.0530   0.1074   0.0741   0.1357   0.0758   3.0914   1.0262   3.4190   1.0269 -0.3276451 1.451823 
1 1 1   41   16    6 o   4.0583   0.6278   0.1871   0.0550   0.3152   0.0790   0.0664   0.0767   5.4385   0.7265   2.6781   1.0241 2.760405 1.255665 
1 1 1   41   16    7 o   2.8928   0.7451   0.0868   0.0559   0.0825   0.0777   0.0913   0.0806   2.8422   1.0432   2.9433   1.0641 -0.1011171 1.490154 
1 1 1   41   16    8 o   2.6733   0.7245   0.0619   0.0556   0.0934   0.0789   0.0308   0.0784   2.9569   1.0546   2.3897   0.9937 0.5672400 1.449019 
1 1 1   41   16    9 f   1.9628   0.6324  -0.0355   0.0551  -0.0565   0.0763  -0.0125   0.0796   1.8203   0.8503   2.1054   0.9363 -0.2851386 1.264820 
1 1 1   41   16   10 f   2.6783   0.7158   0.0601   0.0541   0.0226   0.0731   0.1056   0.0805   2.2689   0.9525   3.0877   1.0688 -0.8187718 1.431604 
1 1 1   41   16   11 o   3.0798   0.7280   0.1057   0.0530   0.1222   0.0757   0.0898   0.0742   3.2608   1.0352   2.8988   1.0239 0.3620138 1.456074 
1 1 1   41   16   12 o   4.3505   0.5286   0.2049   0.0450   0.2104   0.0637   0.1994   0.0637   4.4469   0.7162   4.2542   0.7777 0.1927180 1.057271 
1 1 1   41   16   13 o   2.8371   0.6671   0.0844   0.0458   0.0514   0.0631   0.1209   0.0665   2.4241   0.9284   3.2502   0.9581 -0.8261063 1.334130 
1 1 1   41   16   14 o   2.2305   0.6364   0.0286   0.0451   0.0565   0.0630  -0.0007   0.0645   2.4782   0.9340   1.9829   0.8647 0.4952711 1.272795 
1 1 1   41   16   15 o   1.9700   0.6637  -0.1111   0.0736  -0.0595   0.0976  -0.1792   0.1122   2.0873   0.9700   1.8527   0.9062 0.2346258 1.327407 
1 1 1   41   17    0 o   1.1662   0.5723  -0.0368   0.0612  -0.0368   0.0612  -0.0368   0.0612   1.1662   0.8094   1.1662   0.8094 0.000000 0.000000 
1 1 1   41   17    1 o   4.2395   0.5325   0.1956   0.0435   0.1988   0.0573   0.1912   0.0668   4.3427   0.6592   4.1364   0.8364 0.2062812 1.064954 
1 1 1   41   17    2 o   3.3928   0.6365   0.1306   0.0437   0.1257   0.0583   0.1369   0.0659   3.3311   0.8668   3.4546   0.9324 -0.1235323 1.273088 
1 1 1   41   17    3 o   2.3081   0.6427   0.0407   0.0439   0.0507   0.0613   0.0301   0.0629   2.4015   0.9165   2.2147   0.9013 0.1868293 1.285441 
1 1 1   41   17    4 o   1.9459   0.6090  -0.0117   0.0473   0.0060   0.0669  -0.0295   0.0668   2.0654   0.8904   1.8265   0.8311 0.2389292 1.218071 
1 1 1   41   17    5 o   1.9558   0.6121  -0.0109   0.0475  -0.0261   0.0662   0.0052   0.0681   1.8364   0.8334   2.0753   0.8967 -0.2388705 1.224162 
1 1 1   42    1    0 o   36.590   0.4610   13.450   0.4767   13.450   0.4767   13.450   0.4767   36.590   0.6519   36.590   0.6519 0.000000 0.000000 
1 1 1   42    1    1 o   10.975   1.2165   1.2880   0.2590   1.4211   0.3615   1.1475   0.3713   11.682   1.5472   10.268   1.8778 1.414168 2.433083 
1 1 1   42    1    2 o   8.0262   1.5157   0.7195   0.2477   0.7303   0.3610   0.7099   0.3404   8.0743   2.1830   7.9781   2.1033 0.9625101E-01 3.031412 
1 1 1   42    1    3 o   5.7794   1.5431   0.2897   0.2433   0.2977   0.3569   0.2827   0.3324   5.8608   2.2185   5.6980   2.1453 0.1627731 3.086108 
1 1 1   42    1    4 o   9.1400   1.3817   0.9210   0.2450   0.9459   0.3501   0.8970   0.3430   9.2657   1.9504   9.0144   1.9576 0.2512980 2.763363 
1 1 1   42    1    5 o   11.518   1.0688   1.3803   0.2461   1.3359   0.3431   1.4275   0.3533   11.327   1.5144   11.710   1.5086 -0.3835831 2.137620 
1 1 1   42    1    6 o   13.490   0.9621   1.8795   0.2594   1.9680   0.3731   1.7967   0.3609   13.800   1.3520   13.180   1.3693 0.6195869 1.924290 
1 1 1   42    1    7 o   17.225   0.7664   3.0247   0.2628   3.4451   0.3814   2.6447   0.3626   18.377   1.0377   16.073   1.1281 2.304617 1.532786 
1 1 1   42    1    8 o   17.206   0.7483   3.0162   0.2570   3.2844   0.3727   2.7731   0.3549   17.940   1.0388   16.472   1.0774 1.468086 1.496569 
1 1 1   42    1    9 o   4.9948   1.4772   0.0816   0.2461   0.1903   0.3773   0.0010   0.3248   5.4788   2.2163   4.5108   1.9535 0.9679751 2.954352 
1 1 1   42    1   10 o   7.3037   1.5229   0.5872   0.2360   0.6856   0.3627   0.5150   0.3108   7.7807   2.2206   6.8267   2.0847 0.9540062 3.045830 
1 1 1   42    1   11 o   11.532   1.0263   1.3851   0.2361   1.5261   0.3412   1.2555   0.3271   12.108   1.4088   10.956   1.4928 1.152306 2.052661 
1 1 1   42    1   12 o   7.3357   1.4646   0.6025   0.2234   0.6504   0.3341   0.5638   0.3005   7.5785   2.1211   7.0928   2.0201 0.4857249 2.929141 
1 1 1   42    1   13 o   10.457   0.9580   1.1397   0.2002   1.1015   0.2844   1.1772   0.2819   10.274   1.3842   10.640   1.3247 -0.3659039 1.915927 
1 1 1   42    1   14 o   4.3500   1.3017   0.0517   0.1960   0.0141   0.2826   0.0865   0.2721   4.2417   1.8294   4.4583   1.8524 -0.2166233 2.603459 
1 1 1   42    1   15 o   16.040   0.6347   2.6298   0.2034   2.5447   0.2918   2.7102   0.2836   15.777   0.9246   16.303   0.8699 -0.5253429 1.269475 
1 1 1   42    1   16 o   3.7855   1.1978  -0.0721   0.1864  -0.1101   0.2698  -0.0374   0.2578   3.7107   1.6834   3.8603   1.7044 -0.1496353 2.395639 
1 1 1   42    1   17 o   22.396   0.4554   5.0806   0.2039   4.9890   0.2915   5.1683   0.2852   22.193   0.6567   22.599   0.6310 -0.4063148 0.9107174 
1 1 1   42    1   18 o   8.3873   1.0819   0.7690   0.1753   0.9824   0.2540   0.5747   0.2423   9.6503   1.3158   7.1244   1.7178 2.525942 2.163867 
1 1 1   42    1   19 o   6.5651   1.2479   0.4947   0.1718   0.3557   0.2456   0.6280   0.2405   5.6652   1.8682   7.4649   1.6548 -1.799669 2.495704 
1 1 1   42    1   20 o   8.8138   0.9865   0.8440   0.1683   0.7276   0.2386   0.9592   0.2375   8.0939   1.5300   9.5337   1.2456 -1.439896 1.972925 
1 1 1   42    1   21 o   18.275   0.4700   3.3990   0.1717   3.5275   0.2416   3.2680   0.2439   18.632   0.6483   17.919   0.6807 0.7131729 0.9400113 
1 1 1   42    1   22 o   4.7679   1.2311   0.2258   0.1551   0.1566   0.2198   0.2945   0.2188   4.3652   1.7184   5.1706   1.7635 -0.8053465 2.462295 
1 1 1   42    1   23 o   11.161   0.6816   1.2978   0.1521   1.3220   0.2158   1.2738   0.2145   11.268   0.9575   11.054   0.9703 0.2134771 1.363207 
1 1 1   42    1   24 o   10.306   0.7219   1.1210   0.1464   1.3693   0.2099   0.8860   0.2042   11.471   0.9149   9.1408   1.1169 2.330424 1.443814 
1 1 1   42    1   25 o   10.036   0.7039   1.0601   0.1412   1.0179   0.2009   1.1013   0.1984   9.8252   1.0225   10.247   0.9678 -0.4220238 1.407885 
1 1 1   42    1   26 o   6.6658   1.0280   0.5154   0.1334   0.4356   0.1915   0.5907   0.1860   6.0837   1.5651   7.2479   1.3331 -1.164222 2.055913 
1 1 1   42    1   27 o   3.2940   1.0500  -0.0462   0.1461  -0.0389   0.2090  -0.0532   0.2042   3.3376   1.4996   3.2504   1.4701 0.8718014E-01 2.100013 
1 1 1   42    1   28 o   4.4270   1.1373   0.2060   0.1355   0.2945   0.1861   0.1061   0.1977   4.9879   1.6264   3.8661   1.5901 1.121830 2.274592 
1 1 1   42    1   29 o   4.9078   1.1061   0.2825   0.1314   0.4058   0.1806   0.1439   0.1915   5.8076   1.5322   4.0081   1.5956 1.799470 2.212128 
1 1 1   42    1   30 o   11.019   0.5664   1.2799   0.1235   1.3218   0.1650   1.2264   0.1862   11.267   0.7322   10.770   0.8643 0.4975729 1.132766 
1 1 1   42    1   31 o   3.4217   1.0298   0.0630   0.1237   0.0928   0.1633   0.0228   0.1896   3.5068   1.4441   3.3366   1.4686 0.1702263 2.059675 
1 1 1   42    1   32 o   4.4008   1.0152   0.2318   0.1137   0.3544   0.1550   0.0887   0.1674   5.3384   1.4245   3.4632   1.4469 1.875241 2.030478 
1 1 1   42    1   33 o   3.5428   0.9893   0.1267   0.1043   0.1535   0.1453   0.0982   0.1500   3.7082   1.4118   3.3775   1.3863 0.3306859 1.978645 
1 1 1   42    1   34 o   4.0965   0.9858   0.2124   0.0971   0.2328   0.1345   0.1902   0.1405   4.2708   1.3822   3.9221   1.4061 0.3487005 1.971681 
1 1 1   42    1   35 o   11.192   0.3976   1.2942   0.0887   1.1756   0.1205   1.4347   0.1312   10.632   0.5666   11.752   0.5581 -1.119810 0.7952659 
1 1 1   42    1   36 o   3.7056   0.8894   0.1653   0.0807   0.2023   0.1089   0.1203   0.1202   4.0587   1.2331   3.3524   1.2819 0.7063072 1.778706 
1 1 1   42    1   37 o   4.1620   0.8592   0.2100   0.0758   0.1865   0.1017   0.2393   0.1136   3.9211   1.1916   4.4030   1.2382 -0.4818902 1.718460 
1 1 1   42    1   38 f   3.1820   0.8385   0.1079   0.0716   0.1137   0.0963   0.1008   0.1070   3.2161   1.1630   3.1479   1.2081 0.6824303E-01 1.676916 
1 1 1   42    1   39 o   3.6331   0.8521   0.1570   0.0722   0.1478   0.0999   0.1670   0.1044   3.5408   1.1916   3.7255   1.2182 -0.1847031 1.704114 
1 1 1   42    1   40 o   2.7465   0.7885   0.0560   0.0675   0.0407   0.0916   0.0742   0.0999   2.5905   1.0756   2.9026   1.1533 -0.3121009 1.576990 
1 1 1   42    1   41 o   2.9370   0.7944   0.0799   0.0650   0.0553   0.0857   0.1132   0.0995   2.6517   1.0632   3.2223   1.1807 -0.5706639 1.588814 
1 1 1   42    1   42 o   2.3714   0.7242   0.0098   0.0626  -0.0087   0.0836   0.0334   0.0945   2.1781   0.9650   2.5647   1.0801 -0.3865602 1.448380 
1 1 1   42    1   43 f   3.7667   0.7147   0.1665   0.0553   0.1833   0.0756   0.1473   0.0810   3.9882   0.9585   3.5451   1.0605 0.4431009 1.429443 
1 1 1   42    1   44 o   2.3775   0.6845   0.0355   0.0512   0.0224   0.0696   0.0509   0.0754   2.2275   0.9320   2.5275   1.0028 -0.2999952 1.369035 
1 1 1   42    1   45 o   2.0399   0.6341  -0.0054   0.0500  -0.0130   0.0685   0.0032   0.0732   1.9534   0.8685   2.1264   0.9242 -0.1729794 1.268221 
1 1 1   42    1   46 o   2.5438   0.6594   0.0619   0.0440   0.0494   0.0595   0.0769   0.0654   2.3714   0.9036   2.7162   0.9606 -0.3447497 1.318771 
1 1 1   42    1   47 o   2.8681   0.6003   0.0877   0.0408   0.1419   0.0574   0.0320   0.0582   3.5569   0.8221   2.1792   0.8749 1.377749 1.200598 
1 1 1   42    2    0 o   7.5316   1.7002   0.7423   0.3181   0.7423   0.3181   0.7423   0.3181   7.5316   2.4045   7.5316   2.4045 0.000000 0.000000 
1 1 1   42    2    1 o   9.2559   1.2570   0.9104   0.2270   0.7535   0.3015   1.1156   0.3448   8.2429   1.8712   10.269   1.6790 -2.026029 2.514012 
1 1 1   42    2    2 o   13.868   0.8482   1.9678   0.2344   1.7537   0.3185   2.2206   0.3461   13.044   1.2207   14.693   1.1778 -1.649181 1.696311 
1 1 1   42    2    3 o   12.584   0.9151   1.6432   0.2295   1.7176   0.3170   1.5613   0.3328   12.905   1.2283   12.262   1.3569 0.6423092 1.830233 
1 1 1   42    2    4 o   21.396   0.6043   4.6503   0.2584   4.7036   0.3593   4.5932   0.3718   21.531   0.8344   21.261   0.8745 0.2694607 1.208680 
1 1 1   42    2    5 o   6.5976   1.4325   0.4584   0.2273   0.7280   0.3174   0.1743   0.3258   8.0496   1.9821   5.1457   2.0686 2.903907 2.864970 
1 1 1   42    2    6 o   12.578   0.8818   1.6383   0.2214   1.5830   0.3193   1.6894   0.3073   12.358   1.2920   12.797   1.2005 -0.4395761 1.763683 
1 1 1   42    2    7 o   9.1599   1.2314   0.9055   0.2204   1.0632   0.3226   0.7674   0.3018   10.023   1.6092   8.2968   1.8644 1.726254 2.462767 
1 1 1   42    2    8 o   10.315   1.0853   1.1242   0.2219   1.1088   0.3352   1.1363   0.2960   10.214   1.6410   10.417   1.4207 -0.2032070 2.170545 
1 1 1   42    2    9 f   17.383   0.6364   3.0719   0.2207   3.2073   0.3264   2.9581   0.2995   17.727   0.9208   17.040   0.8788 0.6872635 1.272803 
1 1 1   42    2   10 o   12.880   0.7956   1.7203   0.2021   2.0749   0.2896   1.3834   0.2823   14.217   1.0184   11.543   1.2227 2.673852 1.591277 
1 1 1   42    2   11 o   4.8513   1.3220   0.1772   0.1887   0.3024   0.2620   0.0421   0.2720   5.4450   1.9233   4.2575   1.8143 1.187513 2.644036 
1 1 1   42    2   12 o   3.6820   1.1737  -0.0981   0.1842  -0.1525   0.2630  -0.0457   0.2581   3.5332   1.6222   3.8309   1.6966 -0.2976537 2.347304 
1 1 1   42    2   13 o   4.6937   1.3113   0.1658   0.1823   0.1361   0.2532   0.1978   0.2628   4.5221   1.8213   4.8653   1.8870 -0.3432837 2.622612 
1 1 1   42    2   14 o   8.0090   1.1774   0.7176   0.1824   0.7367   0.2595   0.6988   0.2565   8.1234   1.6549   7.8946   1.6752 0.2287860 2.354803 
1 1 1   42    2   15 o   6.7414   1.1679   0.5020   0.1756   0.2064   0.2477   0.8010   0.2491   4.8200   1.8411   8.6628   1.4375 -3.842747 2.335811 
1 1 1   42    2   16 o   9.4218   0.9249   0.9449   0.1730   0.8441   0.2489   1.0391   0.2407   8.8954   1.3992   9.9481   1.2098 -1.052681 1.849727 
1 1 1   42    2   17 o   13.175   0.6449   1.7874   0.1699   1.8302   0.2428   1.7463   0.2378   13.330   0.9108   13.020   0.9132 0.3099747 1.289760 
1 1 1   42    2   18 o   12.030   0.6803   1.4957   0.1635   1.5834   0.2371   1.4161   0.2259   12.367   0.9585   11.692   0.9658 0.6743908 1.360680 
1 1 1   42    2   19 o   4.8604   1.2298   0.2358   0.1546   0.3333   0.2244   0.1478   0.2133   5.4321   1.7857   4.2886   1.6913 1.143594 2.459540 
1 1 1   42    2   20 o   5.0204   1.2291   0.2744   0.1513   0.2318   0.2149   0.3162   0.2132   4.7544   1.7356   5.2863   1.7407 -0.5319552 2.458111 
1 1 1   42    2   21 o   7.0957   1.0518   0.5693   0.1475   0.4319   0.2072   0.7102   0.2099   6.0780   1.6588   8.1134   1.2936 -2.035393 2.103609 
1 1 1   42    2   22 o   5.1366   1.1616   0.2829   0.1432   0.4499   0.2107   0.1394   0.1953   6.1746   1.6673   4.0985   1.6177 2.076035 2.323105 
1 1 1   42    2   23 o   3.5801   1.0828   0.0382   0.1380   0.0674   0.1982   0.0107   0.1922   3.7290   1.5670   3.4312   1.4947 0.2978580 2.165547 
1 1 1   42    2   24 o   8.9236   0.7453   0.8470   0.1330   0.8539   0.1891   0.8402   0.1872   8.9591   1.0551   8.8880   1.0530 0.7113838E-01 1.490637 
1 1 1   42    2   25 o   4.0471   1.0981   0.1552   0.1248   0.1362   0.1798   0.1728   0.1734   3.9478   1.5542   4.1464   1.5517 -0.1986020 2.196159 
1 1 1   42    2   26 o   6.0118   1.0827   0.4188   0.1309   0.3262   0.1725   0.5445   0.2010   5.2368   1.5434   6.7868   1.5188 -1.549964 2.165386 
1 1 1   42    2   27 o   3.7890   1.0760   0.1139   0.1249   0.0745   0.1700   0.1600   0.1841   3.5141   1.4624   4.0640   1.5788 -0.5498419 2.152026 
1 1 1   42    2   28 o   5.8441   1.0186   0.4111   0.1183   0.4339   0.1605   0.3840   0.1750   6.0785   1.3552   5.6097   1.5212 0.4688859 2.037269 
1 1 1   42    2   29 o   5.9960   1.0150   0.4405   0.1206   0.4946   0.1659   0.3798   0.1757   6.4768   1.3263   5.5151   1.5367 0.9617572 2.029967 
1 1 1   42    2   30 o   3.6806   1.0428   0.0776   0.1227  -0.0459   0.1585   0.2625   0.1939   2.7969   1.2747   4.5642   1.6506 -1.767256 2.085505 
1 1 1   42    2   31 o   5.5273   0.9609   0.3869   0.1095   0.5086   0.1528   0.2584   0.1569   6.5606   1.2098   4.4941   1.4934 2.066528 1.921894 
1 1 1   42    2   32 o   3.1916   0.9282   0.0316   0.1040  -0.0997   0.1384   0.2016   0.1575   2.3697   1.1161   4.0134   1.4835 -1.643720 1.856467 
1 1 1   42    2   33 o   5.2307   0.9414   0.3446   0.0985   0.3388   0.1331   0.3516   0.1465   5.2210   1.2820   5.2404   1.3790 -0.1942587E-01 1.882895 
1 1 1   42    2   34 o   5.7457   0.8246   0.3964   0.0913   0.4194   0.1248   0.3700   0.1338   5.9965   1.0802   5.4949   1.2463 0.5015745 1.649270 
1 1 1   42    2   35 o   4.4761   0.8499   0.2468   0.0781   0.2700   0.1059   0.2190   0.1158   4.7531   1.1289   4.1991   1.2709 0.5539889 1.699868 
1 1 1   42    2   36 o   2.2923   0.7410  -0.0499   0.0763  -0.0940   0.1026   0.0049   0.1143   2.0068   0.9508   2.5778   1.1369 -0.5710044 1.482097 
1 1 1   42    2   37 o   2.2358   0.7276  -0.0485   0.0750  -0.0471   0.1016  -0.0502   0.1112   2.1899   1.0067   2.2818   1.0507 -0.9191155E-01 1.455111 
1 1 1   42    2   38 o   4.7007   0.7464   0.2698   0.0702   0.3343   0.0922   0.1808   0.1083   5.5481   0.8313   3.8533   1.2398 1.694794 1.492703 
1 1 1   42    2   39 o   4.7864   0.6875   0.2507   0.0644   0.1840   0.0837   0.3471   0.1007   3.9556   1.0430   5.6172   0.8959 -1.661616 1.374977 
1 1 1   42    2   40 o   4.2473   0.6596   0.2002   0.0573   0.1134   0.0771   0.3070   0.0856   3.1641   1.0469   5.3305   0.8025 -2.166450 1.319159 
1 1 1   42    2   41 o   2.7443   0.7322   0.0718   0.0558   0.0911   0.0754   0.0484   0.0828   2.9176   1.0317   2.5710   1.0392 0.3465230 1.464333 
1 1 1   42    2   42 f   3.8378   0.6554   0.1705   0.0502   0.2015   0.0695   0.1364   0.0727   4.2434   0.8485   3.4322   0.9992 0.8112471 1.310824 
1 1 1   42    2   43 o   2.3297   0.6688   0.0347   0.0487   0.0241   0.0670   0.0465   0.0708   2.2115   0.9192   2.4478   0.9717 -0.2362933 1.337607 
1 1 1   42    2   44 o   2.6876   0.6188   0.0603   0.0442  -0.0067   0.0599   0.1405   0.0655   1.8726   0.8248   3.5025   0.9227 -1.629863 1.237654 
1 1 1   42    2   45 o   2.4333   0.6348   0.0563   0.0408   0.0577   0.0561   0.0547   0.0594   2.4372   0.8870   2.4293   0.9085 0.7947445E-02 1.269675 
1 1 1   42    2   46 o   1.9247   0.5748   0.0087   0.0384  -0.0068   0.0531   0.0257   0.0554   1.7659   0.7774   2.0835   0.8469 -0.3176097 1.149643 
1 1 1   42    3    0 o   3.9145   1.6169   0.2161   0.2925   0.2161   0.2925   0.2161   0.2925   3.9145   2.2866   3.9145   2.2866 0.000000 0.000000 
1 1 1   42    3    1 o   14.152   0.7353   2.0602   0.2075   2.2684   0.2980   1.8641   0.2892   14.860   1.0026   13.444   1.0757 1.416263 1.470508 
1 1 1   42    3    2 f   15.225   0.7280   2.3832   0.2216   2.4768   0.3184   2.2952   0.3086   15.517   1.0259   14.934   1.0333 0.5829201 1.456071 
1 1 1   42    3    3 o   9.4611   1.1935   1.0046   0.2154   0.7426   0.3124   1.2420   0.2973   8.0553   1.9561   10.867   1.3681 -2.811551 2.387041 
1 1 1   42    3    4 o   11.397   0.9432   1.3585   0.2114   1.7066   0.3103   1.0568   0.2889   12.802   1.2117   9.9911   1.4457 2.811306 1.886336 
1 1 1   42    3    5 o   4.9822   1.4034   0.1788   0.2129   0.0938   0.3057   0.2589   0.2967   4.6470   1.9491   5.3174   2.0196 -0.6704125 2.806745 
1 1 1   42    3    6 o   3.9062   1.2476  -0.1041   0.2086  -0.1361   0.3015  -0.0748   0.2890   3.8610   1.7592   3.9514   1.7696 -0.9039807E-01 2.495208 
1 1 1   42    3    7 o   11.099   0.9505   1.3004   0.2102   1.4343   0.2986   1.1690   0.2959   11.694   1.2768   10.504   1.4084 1.189622 1.901001 
1 1 1   42    3    8 o   7.2470   1.2921   0.5948   0.1902   0.4468   0.2614   0.7612   0.2772   6.2723   1.9114   8.2216   1.7390 -1.949233 2.584128 
1 1 1   42    3    9 o   10.650   0.9669   1.2070   0.2034   1.1595   0.3090   1.2433   0.2701   10.412   1.4837   10.889   1.2403 -0.4767504 1.933846 
1 1 1   42    3   10 o   15.561   0.5911   2.4771   0.1839   2.5405   0.2593   2.4130   0.2608   15.767   0.8224   15.355   0.8492 0.4116306 1.182109 
1 1 1   42    3   11 o   7.6727   1.1556   0.6604   0.1720   0.7221   0.2459   0.6013   0.2407   8.0557   1.5829   7.2898   1.6839 0.7659202 2.311113 
1 1 1   42    3   12 o   7.1738   1.2424   0.5673   0.1797   0.3864   0.2363   0.8153   0.2767   5.8418   1.8248   8.5059   1.6867 -2.664114 2.484897 
1 1 1   42    3   13 o   12.530   0.6620   1.6178   0.1657   1.5022   0.2304   1.7415   0.2383   12.059   0.9553   13.000   0.9166 -0.9413443 1.323953 
1 1 1   42    3   14 o   8.5705   0.9650   0.7860   0.1653   0.8010   0.2393   0.7723   0.2286   8.6402   1.3848   8.5008   1.3443 0.1393938 1.929941 
1 1 1   42    3   15 o   6.9040   1.1299   0.5448   0.1548   0.6835   0.2210   0.4112   0.2169   7.8378   1.4642   5.9702   1.7214 1.867643 2.259881 
1 1 1   42    3   16 o   4.5427   1.2107   0.1927   0.1511   0.1453   0.2125   0.2411   0.2149   4.2635   1.6860   4.8219   1.7381 -0.5583124 2.421427 
1 1 1   42    3   17 o   8.1648   0.9424   0.7307   0.1492   0.8241   0.2107   0.6367   0.2114   8.7987   1.1976   7.5308   1.4554 1.267892 1.884787 
1 1 1   42    3   18 o   12.050   0.6089   1.5038   0.1465   1.6093   0.2084   1.4007   0.2060   12.481   0.8350   11.620   0.8865 0.8605890 1.217780 
1 1 1   42    3   19 o   6.2309   1.0973   0.4518   0.1365   0.4134   0.1970   0.4872   0.1894   5.9423   1.6156   6.5196   1.4853 -0.5772829 2.194576 
1 1 1   42    3   20 o   3.9573   1.1464   0.1062   0.1442   0.1183   0.1923   0.0908   0.2179   3.9523   1.5891   3.9623   1.6527 -0.1000834E-01 2.292770 
1 1 1   42    3   21 o   6.4672   1.0754   0.4899   0.1368   0.5146   0.1870   0.4615   0.2005   6.6911   1.4387   6.2434   1.5986 0.4476786 2.150727 
1 1 1   42    3   22 o   5.1137   1.1286   0.3097   0.1305   0.3655   0.1762   0.2420   0.1943   5.5654   1.5346   4.6620   1.6553 0.9033966 2.257207 
1 1 1   42    3   23 o   3.7076   1.0688   0.0839   0.1262   0.0192   0.1686   0.1664   0.1905   3.2534   1.4083   4.1617   1.6081 -0.9082837 2.137583 
1 1 1   42    3   24 o   9.4342   0.6617   0.9350   0.1243   0.8282   0.1684   1.0627   0.1842   8.8372   0.9531   10.031   0.9182 -1.193903 1.323436 
1 1 1   42    3   25 o   3.2633   0.9953   0.0290   0.1179   0.0156   0.1599   0.0451   0.1745   3.1388   1.3652   3.3879   1.4488 -0.2491469 1.990667 
1 1 1   42    3   26 o   2.6732   0.8754  -0.0924   0.1122  -0.0460   0.1529  -0.1465   0.1651   2.7899   1.2663   2.5565   1.2089 0.2334559 1.750721 
1 1 1   42    3   27 o   6.7182   0.8602   0.5117   0.1126   0.5977   0.1671   0.4399   0.1526   7.3211   1.1409   6.1153   1.2877 1.205770 1.720440 
1 1 1   42    3   28 o   4.6175   1.0017   0.2627   0.1021   0.2235   0.1424   0.3041   0.1465   4.2845   1.4225   4.9505   1.4108 -0.6660881 2.003453 
1 1 1   42    3   29 o   2.8021   0.8558  -0.0226   0.0977   0.1141   0.1341  -0.1770   0.1425   3.4058   1.3416   2.1984   1.0628 1.207350 1.711593 
1 1 1   42    3   30 o   8.5709   0.5755   0.7982   0.0976   0.8227   0.1307   0.7672   0.1469   8.7733   0.7447   8.3684   0.8776 0.4049387 1.150944 
1 1 1   42    3   31 o   6.4028   0.7796   0.4668   0.0967   0.3877   0.1277   0.5732   0.1480   5.7000   1.1603   7.1055   1.0414 -1.405476 1.559135 
1 1 1   42    3   32 o   6.2259   0.6976   0.4397   0.0845   0.4732   0.1179   0.4043   0.1212   6.5564   0.8988   5.8953   1.0670 0.6610060 1.395113 
1 1 1   42    3   33 o   3.3661   0.9038   0.1223   0.0844   0.1412   0.1150   0.1002   0.1244   3.5040   1.2705   3.2282   1.2857 0.2757502 1.807573 
1 1 1   42    3   34 o   4.9931   0.8404   0.3030   0.0828   0.3218   0.1149   0.2827   0.1194   5.1951   1.1372   4.7910   1.2378 0.4040594 1.680871 
1 1 1   42    3   35 o   4.2296   0.8955   0.2211   0.0818   0.2488   0.1187   0.1961   0.1129   4.4701   1.2687   3.9890   1.2641 0.4811199 1.790957 
1 1 1   42    3   36 o   2.8398   0.8093   0.0614   0.0725   0.0185   0.1059   0.0994   0.0996   2.5756   1.1155   3.1039   1.1727 -0.5282736 1.618504 
1 1 1   42    3   37 o   2.5308   0.7576   0.0197   0.0679  -0.0263   0.0939   0.0701   0.0983   2.2010   0.9961   2.8606   1.1416 -0.6595700 1.515119 
1 1 1   42    3   38 o   2.5951   0.7497   0.0412   0.0644   0.0814   0.0836  -0.0176   0.1010   2.8642   1.0763   2.3260   1.0439 0.5381863 1.499360 
1 1 1   42    3   39 o   4.5108   0.6192   0.2243   0.0547   0.1875   0.0742   0.2678   0.0808   4.0467   0.9352   4.9749   0.8116 -0.9281621 1.238306 
1 1 1   42    3   40 o   3.0625   0.7237   0.1001   0.0533   0.0653   0.0720   0.1421   0.0792   2.6358   0.9969   3.4891   1.0495 -0.8532898 1.447499 
1 1 1   42    3   41 o   2.5750   0.6925   0.0581   0.0494   0.0400   0.0661   0.0810   0.0743   2.3415   0.9356   2.8084   1.0211 -0.4668882 1.384958 
1 1 1   42    3   42 o   4.7160   0.4846   0.2439   0.0432   0.2887   0.0588   0.1914   0.0636   5.2720   0.5575   4.1600   0.7927 1.112005 0.9691296 
1 1 1   42    3   43 o   2.4089   0.6283   0.0447   0.0427   0.0032   0.0582   0.0928   0.0627   1.9226   0.8298   2.8952   0.9437 -0.9725878 1.256657 
1 1 1   42    3   44 o   2.0772   0.5982   0.0178   0.0404  -0.0109   0.0552   0.0510   0.0593   1.7674   0.7834   2.3869   0.9042 -0.6195002 1.196346 
1 1 1   42    3   45 o   1.8451   0.5823  -0.0172   0.0442  -0.0344   0.0625  -0.0000   0.0625   1.7306   0.7930   1.9595   0.8529 -0.2289277 1.164600 
1 1 1   42    4    0 o   12.318   0.8129   1.5895   0.2786   1.5895   0.2786   1.5895   0.2786   12.318   1.1496   12.318   1.1496 0.000000 0.000000 
1 1 1   42    4    1 o   8.7104   1.1655   0.8488   0.1973   0.9913   0.2758   0.6994   0.2824   9.6280   1.4322   7.7929   1.8392 1.835101 2.331028 
1 1 1   42    4    2 f   8.4868   1.1630   0.8071   0.1899   0.8179   0.2626   0.7952   0.2751   8.5753   1.5906   8.3982   1.6972 0.1770897 2.326051 
1 1 1   42    4    3 o   7.7754   1.2290   0.6867   0.1868   0.7945   0.2696   0.5872   0.2591   8.4109   1.6621   7.1399   1.8108 1.271006 2.457977 
1 1 1   42    4    4 o   8.0591   1.2032   0.7309   0.1877   0.8219   0.2765   0.6531   0.2556   8.5461   1.6773   7.5722   1.7254 0.9738798 2.406316 
1 1 1   42    4    5 o   11.200   0.9100   1.3522   0.1993   1.1183   0.2942   1.5507   0.2710   10.208   1.4410   12.191   1.1116 -1.982165 1.819945 
1 1 1   42    4    6 f   7.7463   1.1698   0.6816   0.1762   0.5631   0.2486   0.8014   0.2499   6.9900   1.7744   8.5027   1.5247 -1.512628 2.339526 
1 1 1   42    4    7 o   4.2689   1.2342   0.0947   0.1724  -0.0182   0.2466   0.2027   0.2410   3.7985   1.6733   4.7394   1.8145 -0.9408653 2.468322 
1 1 1   42    4    8 o   13.267   0.6731   1.8080   0.1778   1.9492   0.2672   1.6958   0.2382   13.718   0.9739   12.815   0.9293 0.9028759 1.346132 
1 1 1   42    4    9 o   14.002   0.6498   2.0165   0.1789   2.0722   0.2811   1.9786   0.2320   14.125   0.9951   13.879   0.8357 0.2466984 1.299515 
1 1 1   42    4   10 o   4.8594   1.2183   0.1891   0.1679  -0.0387   0.2328   0.4362   0.2425   3.6034   1.6017   6.1155   1.8362 -2.512141 2.436609 
1 1 1   42    4   11 o   4.9050   1.2568   0.2495   0.1595   0.2771   0.2186   0.2180   0.2332   5.0564   1.7597   4.7535   1.7950 0.3028593 2.513675 
1 1 1   42    4   12 o   9.4920   0.9073   0.9494   0.1698   0.8731   0.2193   1.0639   0.2684   9.0586   1.2102   9.9255   1.3521 -0.8668623 1.814665 
1 1 1   42    4   13 o   6.3704   1.2521   0.4498   0.1663   0.3146   0.2126   0.6627   0.2668   5.2643   1.7382   7.4765   1.8028 -2.212216 2.504283 
1 1 1   42    4   14 o   6.9256   1.1475   0.5591   0.1551   0.5731   0.2049   0.5403   0.2373   7.0982   1.4905   6.7531   1.7451 0.3450885 2.295026 
1 1 1   42    4   15 o   3.2451   1.0548  -0.1089   0.1548  -0.1353   0.2052  -0.0739   0.2360   3.0260   1.4062   3.4643   1.5725 -0.4383216 2.109556 
1 1 1   42    4   16 o   12.522   0.6071   1.6357   0.1503   1.6862   0.2003   1.5705   0.2274   12.783   0.7835   12.261   0.9275 0.5222588 1.214157 
1 1 1   42    4   17 o   6.3681   1.1127   0.4827   0.1423   0.5630   0.1939   0.3890   0.2095   7.0261   1.4298   5.7100   1.7052 1.316046 2.225335 
1 1 1   42    4   18 o   3.9586   1.1205   0.1213   0.1365   0.1709   0.1875   0.0653   0.1993   4.2077   1.6035   3.7095   1.5655 0.4982514 2.240977 
1 1 1   42    4   19 o   8.3973   0.7668   0.7571   0.1281   0.7823   0.1745   0.7276   0.1886   8.5833   1.0162   8.2113   1.1487 0.3719816 1.533672 
1 1 1   42    4   20 o   7.9998   0.8015   0.6964   0.1271   0.7546   0.1744   0.6305   0.1856   8.4074   1.0370   7.5922   1.2225 0.8151927 1.603056 
1 1 1   42    4   21 o   3.3044   1.0097   0.0179   0.1242   0.0779   0.1712  -0.0487   0.1804   3.5539   1.4725   3.0549   1.3818 0.4989910 2.019309 
1 1 1   42    4   22 o   3.3540   1.0024   0.0429   0.1166  -0.0083   0.1577   0.1046   0.1732   3.0166   1.3323   3.6913   1.4982 -0.6747146 2.004887 
1 1 1   42    4   23 o   6.9746   0.8322   0.5405   0.1129   0.4651   0.1545   0.6268   0.1653   6.3676   1.2580   7.5816   1.0899 -1.214011 1.664467 
1 1 1   42    4   24 o   3.5374   1.0034   0.1022   0.1092   0.0635   0.1517   0.1438   0.1572   3.2831   1.3748   3.7917   1.4620 -0.5085864 2.006865 
1 1 1   42    4   25 o   5.6049   0.9527   0.3777   0.1083   0.5119   0.1574   0.2571   0.1492   6.6333   1.2325   4.5764   1.4532 2.056935 1.905450 
1 1 1   42    4   26 o   2.8651   0.9179  -0.0266   0.1114  -0.0187   0.1736  -0.0321   0.1453   3.0053   1.3575   2.7249   1.2359 0.2803423 1.835842 
1 1 1   42    4   27 f   6.0531   0.8359   0.4357   0.0984   0.3589   0.1427   0.5055   0.1360   5.3780   1.3316   6.7282   1.0108 -1.350175 1.671774 
1 1 1   42    4   28 o   2.7602   0.8667  -0.0081   0.0974   0.0625   0.1416  -0.0714   0.1341   3.0929   1.3131   2.4275   1.1314 0.6654313 1.733350 
1 1 1   42    4   29 o   6.6224   0.7095   0.4931   0.0938   0.4849   0.1283   0.5025   0.1374   6.5845   0.9742   6.6602   1.0318 -0.7573509E-01 1.419016 
1 1 1   42    4   30 o   4.8011   0.8652   0.2832   0.0837   0.3118   0.1180   0.2542   0.1186   5.0796   1.1824   4.5226   1.2635 0.5569844 1.730425 
1 1 1   42    4   31 o   2.5606   0.7849  -0.0077   0.0794   0.0772   0.1113  -0.0961   0.1134   2.9964   1.2071   2.1247   1.0035 0.8716881 1.569726 
1 1 1   42    4   32 o   6.6411   0.5651   0.4746   0.0748   0.4268   0.1030   0.5281   0.1089   6.2743   0.8210   7.0080   0.7768 -0.7337012 1.130271 
1 1 1   42    4   33 o   2.2032   0.7237  -0.0662   0.0776  -0.0857   0.1081  -0.0455   0.1113   2.1028   0.9892   2.3036   1.0566 -0.2008219 1.447396 
1 1 1   42    4   34 o   3.8404   0.8359   0.1765   0.0713   0.1426   0.0988   0.2133   0.1030   3.4911   1.1850   4.1897   1.1794 -0.6985731 1.671843 
1 1 1   42    4   35 o   5.4977   0.6852   0.3400   0.0736   0.3082   0.1013   0.3756   0.1071   5.1660   1.0171   5.8293   0.9184 -0.6633286 1.370355 
1 1 1   42    4   36 o   2.9400   0.8046   0.0772   0.0691   0.0376   0.0967   0.1185   0.0988   2.6129   1.0961   3.2672   1.1783 -0.6543241 1.609241 
1 1 1   42    4   37 o   2.2590   0.7050  -0.0232   0.0655  -0.0902   0.0927   0.0436   0.0926   1.8983   0.9015   2.6198   1.0840 -0.7215108 1.409901 
1 1 1   42    4   38 o   2.4040   0.7123   0.0250   0.0592   0.0564   0.0776  -0.0186   0.0915   2.5941   1.0209   2.2139   0.9935 0.3802187 1.424527 
1 1 1   42    4   39 o   2.0832   0.6420  -0.0114   0.0518  -0.0528   0.0709   0.0361   0.0760   1.7593   0.8210   2.4072   0.9871 -0.6479890 1.283938 
1 1 1   42    4   40 o   2.8588   0.6470   0.0753   0.0475   0.0084   0.0643   0.1550   0.0703   2.0500   0.8783   3.6677   0.9503 -1.617704 1.293960 
1 1 1   42    4   41 o   2.6422   0.6670   0.0714   0.0449   0.0822   0.0607   0.0585   0.0666   2.7584   0.9287   2.5261   0.9576 0.2322884 1.333964 
1 1 1   42    4   42 o   3.6654   0.5767   0.1510   0.0411   0.1595   0.0561   0.1410   0.0606   3.8015   0.7642   3.5292   0.8639 0.2723012 1.153394 
1 1 1   42    4   43 o   1.9522   0.5910   0.0065   0.0411   0.0009   0.0567   0.0128   0.0597   1.8811   0.8153   2.0234   0.8558 -0.1423538 1.181981 
1 1 1   42    5    0 f   4.7262   1.7154   0.3734   0.2886   0.3734   0.2886   0.3734   0.2886   4.7262   2.4259   4.7262   2.4259 0.000000 0.000000 
1 1 1   42    5    1 o   12.869   0.8219   1.7290   0.2097   1.5866   0.2750   1.9266   0.3239   12.269   1.1208   13.468   1.2025 -1.198939 1.643876 
1 1 1   42    5    2 o   8.2625   1.2574   0.8180   0.2027   0.9454   0.2644   0.6364   0.3157   9.3270   1.4173   7.1979   2.0773 2.129097 2.514786 
1 1 1   42    5    3 o   7.2507   1.2878   0.6339   0.1913   0.7939   0.2627   0.4532   0.2791   8.3349   1.6341   6.1666   1.9908 2.168252 2.575567 
1 1 1   42    5    4 o   8.4941   1.0154   0.7957   0.1689   0.7749   0.2400   0.8162   0.2378   8.3051   1.5000   8.6831   1.3691 -0.3779974 2.030885 
1 1 1   42    5    5 o   13.401   0.6337   1.8558   0.1691   1.6276   0.2333   2.1081   0.2454   12.517   0.9322   14.286   0.8588 -1.768951 1.267454 
1 1 1   42    5    6 o   8.4600   1.0041   0.7907   0.1658   0.8086   0.2289   0.7710   0.2406   8.6541   1.3223   8.2660   1.5115 0.3880749 2.008238 
1 1 1   42    5    7 o   12.482   0.7019   1.6324   0.1747   1.4972   0.2474   1.7668   0.2468   11.942   1.0360   13.023   0.9474 -1.081367 1.403884 
1 1 1   42    5    8 o   4.7909   1.2440   0.2366   0.1584   0.2942   0.2187   0.1731   0.2297   5.1233   1.7624   4.4585   1.7562 0.6647844 2.488022 
1 1 1   42    5    9 o   17.109   0.4883   2.9925   0.1670   2.8958   0.2321   3.0963   0.2406   16.823   0.6898   17.395   0.6915 -0.5718479 0.9766890 
1 1 1   42    5   10 o   5.0690   1.3053   0.2816   0.1718   0.2603   0.2550   0.2993   0.2325   4.9850   1.8785   5.1530   1.8128 -0.1679797 2.610599 
1 1 1   42    5   11 o   5.0873   1.2493   0.2865   0.1597   0.3855   0.2257   0.1873   0.2261   5.6866   1.7850   4.4881   1.7484 1.198516 2.498612 
1 1 1   42    5   12 o   5.3183   1.2543   0.3313   0.1565   0.3390   0.2242   0.3240   0.2186   5.3678   1.7850   5.2687   1.7627 0.9912395E-01 2.508654 
1 1 1   42    5   13 o   4.5850   1.2414   0.2091   0.1591   0.1878   0.2179   0.2334   0.2328   4.4341   1.7186   4.7359   1.7919 -0.3017716 2.482798 
1 1 1   42    5   14 o   3.7389   1.1260   0.0560   0.1483   0.0223   0.2092   0.0901   0.2103   3.5859   1.5606   3.8919   1.6235 -0.3059738 2.251935 
1 1 1   42    5   15 o   5.8225   1.0181   0.3752   0.1418   0.0837   0.1983   0.6801   0.2027   3.7792   1.5764   7.8658   1.2888 -4.086641 2.036217 
1 1 1   42    5   16 o   8.6662   0.8532   0.8099   0.1463   0.6649   0.1974   0.9869   0.2180   7.7757   1.2690   9.5567   1.1408 -1.780978 1.706436 
1 1 1   42    5   17 o   3.1876   1.0152  -0.0410   0.1361  -0.0403   0.1875  -0.0418   0.1979   3.1494   1.4174   3.2258   1.4537 -0.7642436E-01 2.030326 
1 1 1   42    5   18 o   3.9177   1.1081   0.1223   0.1334   0.0605   0.1844   0.1902   0.1932   3.5458   1.5018   4.2895   1.6297 -0.7436593 2.216188 
1 1 1   42    5   19 o   6.7481   0.9625   0.5357   0.1271   0.7110   0.1787   0.3563   0.1809   8.0866   1.1051   5.4097   1.5762 2.676919 1.924989 
1 1 1   42    5   20 o   8.2520   0.7449   0.7390   0.1229   0.7368   0.1737   0.7412   0.1740   8.2395   1.0539   8.2645   1.0529 -0.2495384E-01 1.489779 
1 1 1   42    5   21 o   13.355   0.4603   1.8424   0.1224   1.8008   0.1652   1.8932   0.1824   13.205   0.6255   13.504   0.6754 -0.2989426 0.9205132 
1 1 1   42    5   22 o   6.8995   0.8352   0.5425   0.1122   0.5956   0.1590   0.4898   0.1585   7.3343   1.0838   6.4648   1.2709 0.8694811 1.670308 
1 1 1   42    5   23 o   3.8930   1.0014   0.1643   0.1041   0.2435   0.1517   0.0938   0.1432   4.4323   1.4684   3.3537   1.3619 1.078588 2.002743 
1 1 1   42    5   24 o   3.5497   0.9752   0.1300   0.1002   0.0970   0.1473   0.1585   0.1368   3.3656   1.3763   3.7337   1.3820 -0.3681612 1.950384 
1 1 1   42    5   25 o   7.1325   0.6956   0.5656   0.0984   0.5883   0.1500   0.5484   0.1304   7.2142   1.0395   7.0507   0.9247 0.1634669 1.391278 
1 1 1   42    5   26 o   3.4242   0.8726   0.0873   0.0935  -0.0892   0.1337   0.2565   0.1309   2.3584   1.1071   4.4900   1.3492 -2.131528 1.745291 
1 1 1   42    5   27 o   3.5556   0.9308   0.1437   0.0888   0.1109   0.1258   0.1762   0.1254   3.3071   1.3006   3.8041   1.3318 -0.4969757 1.861501 
1 1 1   42    5   28 f   4.3242   0.9061   0.2344   0.0844   0.2573   0.1155   0.2082   0.1237   4.5683   1.2350   4.0802   1.3262 0.4881124 1.812174 
1 1 1   42    5   29 o   2.7394   0.8341   0.0301   0.0826   0.0315   0.1225   0.0290   0.1118   2.7903   1.2039   2.6884   1.1548 0.1019568 1.668215 
1 1 1   42    5   30 o   2.8315   0.8233   0.0571   0.0753   0.0790   0.1066   0.0353   0.1065   2.9808   1.1892   2.6822   1.1390 0.2985861 1.646634 
1 1 1   42    5   31 o   3.3536   0.8551   0.1263   0.0739   0.1449   0.1027   0.1064   0.1065   3.5157   1.2081   3.1915   1.2106 0.3242095 1.710265 
1 1 1   42    5   32 o   2.3904   0.7595  -0.0375   0.0771  -0.0975   0.1030   0.0388   0.1161   1.9989   0.9498   2.7819   1.1854 -0.7830237 1.519012 
1 1 1   42    5   33 o   2.3096   0.7359  -0.0215   0.0715  -0.0246   0.0980  -0.0180   0.1046   2.2574   1.0200   2.3617   1.0610 -0.1043050 1.471709 
1 1 1   42    5   34 o   2.6075   0.7717   0.0375   0.0677   0.0243   0.0950   0.0511   0.0965   2.5080   1.0705   2.7069   1.1118 -0.1988072 1.543367 
1 1 1   42    5   35 o   2.4496   0.7317   0.0033   0.0670  -0.0778   0.0959   0.0805   0.0936   1.9871   0.9338   2.9121   1.1268 -0.9250375 1.463404 
1 1 1   42    5   36 o   2.3888   0.7063   0.0097   0.0617   0.0758   0.0835  -0.0693   0.0914   2.8114   1.0706   1.9662   0.9216 0.8451703 1.412633 
1 1 1   42    5   37 o   2.6563   0.7373   0.0585   0.0579   0.0809   0.0813   0.0355   0.0824   2.8462   1.0631   2.4664   1.0218 0.3797457 1.474543 
1 1 1   42    5   38 o   2.6919   0.7544   0.0578   0.0621   0.0882   0.0828   0.0188   0.0937   2.9236   1.0765   2.4602   1.0572 0.4633791 1.508811 
1 1 1   42    5   39 o   2.8790   0.6926   0.0842   0.0495   0.1298   0.0731   0.0458   0.0672   3.3517   1.0088   2.4062   0.9492 0.9454467 1.385120 
1 1 1   42    5   40 o   4.3408   0.4871   0.1990   0.0422   0.1908   0.0575   0.2086   0.0621   4.2482   0.6773   4.4333   0.7003 -0.1851292 0.9742541 
1 1 1   42    5   41 o   2.2552   0.6039   0.0283   0.0431   0.0855   0.0583  -0.0410   0.0642   2.7913   0.9099   1.7192   0.7942 1.072106 1.207777 
1 1 1   42    5   42 o   2.4761   0.6228   0.0523   0.0416   0.0109   0.0567   0.1004   0.0611   1.9648   0.8324   2.9875   0.9267 -1.022685 1.245667 
1 1 1   42    6    0 o   5.7480   1.5792   0.4916   0.2434   0.4916   0.2434   0.4916   0.2434   5.7480   2.2334   5.7480   2.2334 0.000000 0.000000 
1 1 1   42    6    1 o   12.900   0.6611   1.7322   0.1700   1.5668   0.2317   1.9252   0.2503   12.229   0.9474   13.572   0.9222 -1.342895 1.322135 
1 1 1   42    6    2 o   3.6125   1.1341  -0.0199   0.1639  -0.0653   0.2278   0.0288   0.2359   3.4151   1.5483   3.8098   1.6577 -0.3947659 2.268272 
1 1 1   42    6    3 o   10.137   0.8028   1.1012   0.1620   0.9872   0.2289   1.2157   0.2294   9.5747   1.1953   10.700   1.0721 -1.125677 1.605665 
1 1 1   42    6    4 o   3.8025   1.1538   0.0380   0.1598   0.1179   0.2263  -0.0415   0.2257   4.1291   1.7002   3.4759   1.5601 0.6531982 2.307523 
1 1 1   42    6    5 o   8.8551   0.8955   0.8535   0.1585   0.8667   0.2226   0.8400   0.2259   8.9363   1.2454   8.7739   1.2872 0.1624556 1.791061 
1 1 1   42    6    6 o   6.1449   1.1674   0.4505   0.1466   0.4639   0.2072   0.4371   0.2073   6.2424   1.6386   6.0475   1.6632 0.1948824 2.334781 
1 1 1   42    6    7 o   3.4043   1.0596  -0.0270   0.1445   0.0829   0.2024  -0.1415   0.2065   3.8143   1.5920   2.9943   1.3989 0.8199458 2.119253 
1 1 1   42    6    8 o   4.1912   1.1545   0.1573   0.1415   0.2146   0.1963   0.0952   0.2041   4.5035   1.6573   3.8789   1.6077 0.6246076 2.308933 
1 1 1   42    6    9 o   4.2140   1.1535   0.1603   0.1402   0.0977   0.1940   0.2289   0.2030   3.8257   1.5745   4.6023   1.6862 -0.7765839 2.307050 
1 1 1   42    6   10 o   7.1435   1.0084   0.5848   0.1389   0.5290   0.1901   0.6486   0.2034   6.7548   1.4490   7.5321   1.4028 -0.7772365 2.016777 
1 1 1   42    6   11 o   5.7176   1.1505   0.3920   0.1377   0.4287   0.2014   0.3598   0.1888   5.9559   1.6394   5.4793   1.6147 0.4766798 2.301092 
1 1 1   42    6   12 o   4.9255   1.0280   0.2479   0.1297   0.0115   0.1804   0.5011   0.1867   3.3068   1.4441   6.5442   1.4634 -3.237403 2.055927 
1 1 1   42    6   13 o   3.3931   1.0357   0.0293   0.1287   0.0579   0.1797  -0.0008   0.1844   3.5079   1.4839   3.2784   1.4452 0.2294717 2.071383 
1 1 1   42    6   14 o   3.2247   1.0168  -0.0199   0.1325  -0.0339   0.1779  -0.0025   0.1984   3.0829   1.3844   3.3665   1.4898 -0.2836523 2.033685 
1 1 1   42    6   15 o   5.4938   1.0663   0.3649   0.1221   0.4233   0.1707   0.3036   0.1748   5.9718   1.4432   5.0157   1.5701 0.9560342 2.132591 
1 1 1   42    6   16 o   4.8986   1.1025   0.2902   0.1231   0.2394   0.1753   0.3398   0.1730   4.5214   1.5756   5.2759   1.5427 -0.7545166 2.205054 
1 1 1   42    6   17 o   3.8618   1.0515   0.1377   0.1182   0.2210   0.1711   0.0617   0.1634   4.3615   1.5529   3.3621   1.4182 0.9994450 2.103068 
1 1 1   42    6   18 f   4.5014   1.0448   0.2299   0.1160   0.3641   0.1695   0.1115   0.1592   5.4131   1.5096   3.5898   1.4449 1.823291 2.089602 
1 1 1   42    6   19 o   6.4174   0.8802   0.4761   0.1106   0.5582   0.1608   0.4024   0.1523   7.0524   1.1397   5.7823   1.3416 1.270133 1.760317 
1 1 1   42    6   20 o   2.8215   0.9005  -0.0277   0.1088  -0.0655   0.1588   0.0057   0.1493   2.7165   1.2527   2.9265   1.2939 -0.2099996 1.800939 
1 1 1   42    6   21 o   3.3976   0.9731   0.0898   0.1058   0.1731   0.1544   0.0161   0.1452   3.8731   1.4611   2.9220   1.2858 0.9511397 1.946282 
1 1 1   42    6   22 o   3.7982   0.9975   0.1681   0.1019   0.2098   0.1473   0.1297   0.1412   4.0879   1.4422   3.5085   1.3784 0.5794373 1.994999 
1 1 1   42    6   23 o   3.5785   0.9553   0.1306   0.0996   0.0363   0.1400   0.2274   0.1417   2.9456   1.2791   4.2114   1.4192 -1.265860 1.910611 
1 1 1   42    6   24 o   5.4075   0.8302   0.3513   0.0911   0.2112   0.1260   0.5048   0.1319   4.1031   1.3382   6.7119   0.9828 -2.608861 1.660318 
1 1 1   42    6   25 o   4.9449   0.9062   0.3033   0.0905   0.3380   0.1323   0.2728   0.1240   5.2195   1.2761   4.6703   1.2869 0.5492425 1.812308 
1 1 1   42    6   26 o   2.6637   0.8271   0.0119   0.0847   0.0162   0.1188   0.0075   0.1208   2.6776   1.1706   2.6499   1.1689 0.2774930E-01 1.654275 
1 1 1   42    6   27 o   4.3273   0.8700   0.2313   0.0793   0.2545   0.1103   0.2065   0.1140   4.5697   1.1941   4.0848   1.2657 0.4848986 1.740054 
1 1 1   42    6   28 f   2.5028   0.7804   0.0006   0.0765  -0.0195   0.1066   0.0219   0.1098   2.3749   1.0687   2.6307   1.1375 -0.2557790 1.560790 
1 1 1   42    6   29 o   3.0964   0.8564   0.0855   0.0800   0.0290   0.1147   0.1391   0.1117   2.7129   1.1677   3.4799   1.2532 -0.7669857 1.712882 
1 1 1   42    6   30 o   4.4933   0.8294   0.2453   0.0760   0.2061   0.1077   0.2841   0.1073   4.1013   1.2226   4.8853   1.1210 -0.7839713 1.658709 
1 1 1   42    6   31 o   4.8884   0.7108   0.2757   0.0684   0.2023   0.0960   0.3514   0.0974   4.1040   1.1330   5.6728   0.8587 -1.568796 1.421660 
1 1 1   42    6   32 o   2.6647   0.7586   0.0393   0.0661  -0.0254   0.0929   0.1057   0.0941   2.1938   0.9918   3.1356   1.1481 -0.9417958 1.517166 
1 1 1   42    6   33 f   3.3598   0.7668   0.1270   0.0624   0.1848   0.0872   0.0666   0.0892   3.9495   1.0753   2.7700   1.0934 1.179524 1.533552 
1 1 1   42    6   34 o   2.3686   0.7167   0.0177   0.0604   0.0177   0.0834   0.0177   0.0876   2.3457   1.0022   2.3914   1.0248 -0.4577780E-01 1.433343 
1 1 1   42    6   35 o   3.8043   0.7366   0.1680   0.0583   0.2089   0.0858   0.1328   0.0795   4.2269   1.0240   3.3818   1.0592 0.8451049 1.473265 
1 1 1   42    6   36 o   2.4098   0.6983   0.0359   0.0539   0.0485   0.0747   0.0221   0.0779   2.5014   0.9965   2.3182   0.9786 0.1832018 1.396651 
1 1 1   42    6   37 o   2.1046   0.6447  -0.0075   0.0519  -0.0491   0.0715   0.0387   0.0753   1.7879   0.8306   2.4212   0.9862 -0.6333243 1.289351 
1 1 1   42    6   38 o   2.2346   0.6652  -0.0115   0.0526  -0.0644   0.0666   0.0766   0.0859   1.6360   0.7715   2.8332   1.0839 -1.197206 1.330440 
1 1 1   42    6   39 o   2.3659   0.6536   0.0313   0.0483  -0.0188   0.0668   0.0862   0.0699   1.8906   0.8486   2.8412   0.9943 -0.9506001 1.307147 
1 1 1   42    6   40 o   1.7711   0.5772  -0.0408   0.0476  -0.0493   0.0668  -0.0320   0.0679   1.7146   0.7989   1.8276   0.8333 -0.1129802 1.154361 
1 1 1   42    7    0 o   2.1571   1.0447  -0.0748   0.1922  -0.0748   0.1922  -0.0748   0.1922   2.1571   1.4774   2.1571   1.4774 0.000000 0.000000 
1 1 1   42    7    1 o   4.5849   1.1473   0.2285   0.1378   0.3283   0.1905   0.1191   0.1996   5.2289   1.6397   3.9408   1.6052 1.288113 2.294639 
1 1 1   42    7    2 o   7.7010   0.9919   0.6809   0.1471   0.6639   0.2051   0.6988   0.2111   7.6019   1.4013   7.8001   1.4042 -0.1981893 1.983732 
1 1 1   42    7    3 o   8.1751   0.8491   0.7310   0.1385   0.7220   0.2020   0.7389   0.1902   8.1009   1.2467   8.2494   1.1530 -0.1484785 1.698165 
1 1 1   42    7    4 o   5.7022   1.1262   0.3967   0.1378   0.2848   0.2010   0.4958   0.1892   4.9183   1.6897   6.4861   1.4892 -1.567795 2.252301 
1 1 1   42    7    5 o   10.001   0.7125   1.0681   0.1421   0.9773   0.2002   1.1603   0.2018   9.5464   1.0485   10.456   0.9650 -0.9098644 1.425000 
1 1 1   42    7    6 o   4.9968   1.1677   0.2829   0.1435   0.4316   0.2082   0.1484   0.1980   5.9199   1.6802   4.0738   1.6221 1.846090 2.335433 
1 1 1   42    7    7 o   5.2400   1.1194   0.3234   0.1366   0.4770   0.1943   0.1732   0.1921   6.2995   1.5503   4.1805   1.6152 2.119007 2.238840 
1 1 1   42    7    8 o   9.7094   0.7022   1.0075   0.1363   1.0121   0.1913   1.0027   0.1943   9.7389   0.9821   9.6800   1.0038 0.5893326E-01 1.404308 
1 1 1   42    7    9 o   3.6129   1.0602   0.0849   0.1264   0.1063   0.1722   0.0599   0.1860   3.6897   1.4954   3.5360   1.5034 0.1537321 2.120483 
1 1 1   42    7   10 o   3.3322   0.9841   0.0116   0.1210   0.1680   0.1696  -0.1506   0.1726   4.0388   1.5290   2.6256   1.2394 1.413177 1.968262 
1 1 1   42    7   11 o   8.7765   0.6810   0.8237   0.1194   0.8715   0.1734   0.7805   0.1647   9.0194   0.9612   8.5336   0.9649 0.4858389 1.362017 
1 1 1   42    7   12 o   3.3585   0.9938   0.0575   0.1145  -0.0087   0.1624   0.1228   0.1613   3.0240   1.3418   3.6930   1.4663 -0.6690588 1.987599 
1 1 1   42    7   13 o   4.5120   1.0595   0.2452   0.1123   0.2739   0.1577   0.2158   0.1598   4.7348   1.4931   4.2891   1.5036 0.4457245 2.118945 
1 1 1   42    7   14 o   3.1743   0.9356  -0.0010   0.1131   0.1717   0.1554  -0.1955   0.1650   3.9492   1.4709   2.3994   1.1565 1.549817 1.871103 
1 1 1   42    7   15 o   4.8993   1.0341   0.2991   0.1090   0.2998   0.1526   0.2984   0.1556   4.9107   1.4531   4.8879   1.4718 0.2278996E-01 2.068268 
1 1 1   42    7   16 f   3.4285   0.9807   0.1025   0.1043   0.1136   0.1510   0.0925   0.1441   3.5103   1.4095   3.3466   1.3639 0.1636946 1.961346 
1 1 1   42    7   17 o   8.2581   0.6210   0.7345   0.1018   0.8645   0.1496   0.6225   0.1389   8.9651   0.8345   7.5511   0.9198 1.413983 1.241904 
1 1 1   42    7   18 o   3.5057   0.9639   0.1214   0.0991   0.1840   0.1443   0.0654   0.1363   3.9116   1.4228   3.0998   1.3009 0.8117921 1.927843 
1 1 1   42    7   19 o   3.0008   0.9004   0.0450   0.0960   0.1086   0.1387  -0.0136   0.1330   3.3488   1.3483   2.6527   1.1938 0.6961153 1.800847 
1 1 1   42    7   20 o   2.5318   0.8203  -0.0428   0.0941  -0.0700   0.1348  -0.0169   0.1314   2.4399   1.1362   2.6237   1.1833 -0.1838140 1.640502 
1 1 1   42    7   21 o   3.1392   0.9036   0.0848   0.0892   0.1023   0.1273   0.0679   0.1251   3.2557   1.2993   3.0227   1.2560 0.2329264 1.807114 
1 1 1   42    7   22 o   4.3757   0.9094   0.2392   0.0848   0.2405   0.1193   0.2379   0.1205   4.3900   1.2806   4.3615   1.2915 0.2845860E-01 1.818735 
1 1 1   42    7   23 o   5.0661   0.8038   0.3071   0.0798   0.2595   0.1123   0.3556   0.1133   4.6079   1.2052   5.5243   1.0639 -0.9164362 1.607550 
1 1 1   42    7   24 o   3.2488   0.8371   0.0793   0.0869  -0.0965   0.1307   0.2186   0.1164   2.3049   1.0852   4.1928   1.2748 -1.887909 1.674197 
1 1 1   42    7   25 o   2.6037   0.7844  -0.0108   0.0789  -0.1191   0.1101   0.1037   0.1132   2.0085   0.9623   3.1990   1.2390 -1.190549 1.568821 
1 1 1   42    7   26 o   4.8995   0.7903   0.2856   0.0792   0.1897   0.1114   0.3837   0.1126   3.9323   1.2562   5.8668   0.9595 -1.934555 1.580696 
1 1 1   42    7   27 o   3.0829   0.8717   0.0834   0.0834   0.1216   0.1110   0.0338   0.1263   3.3330   1.2428   2.8329   1.2225 0.5000732 1.743333 
1 1 1   42    7   28 o   4.0172   0.8295   0.1944   0.0734   0.1353   0.1033   0.2546   0.1042   3.4279   1.2082   4.6064   1.1368 -1.178513 1.658940 
1 1 1   42    7   29 o   2.7666   0.8165   0.0460   0.0757   0.0232   0.1046   0.0710   0.1096   2.5916   1.1154   2.9417   1.1928 -0.3500857 1.633021 
1 1 1   42    7   30 o   2.7777   0.8101   0.0456   0.0753  -0.0048   0.1069   0.0953   0.1061   2.4550   1.0889   3.1005   1.1997 -0.6454835 1.620209 
1 1 1   42    7   31 o   2.5957   0.7736   0.0283   0.0704   0.0697   0.0976  -0.0166   0.1016   2.8537   1.1382   2.3377   1.0481 0.5160010 1.547264 
1 1 1   42    7   32 o   3.4558   0.7913   0.1384   0.0627   0.1174   0.0861   0.1621   0.0915   3.2229   1.1060   3.6887   1.1319 -0.4657762 1.582581 
1 1 1   42    7   33 o   3.4396   0.7507   0.1292   0.0592   0.0746   0.0788   0.2000   0.0898   2.7716   1.0442   4.1077   1.0788 -1.336092 1.501400 
1 1 1   42    7   34 o   2.5736   0.7249   0.0525   0.0558   0.0516   0.0764   0.0535   0.0818   2.5432   1.0093   2.6040   1.0406 -0.6083870E-01 1.449725 
1 1 1   42    7   35 o   3.8625   0.6662   0.1728   0.0522   0.1211   0.0740   0.2242   0.0738   3.2471   1.0223   4.4779   0.8546 -1.230782 1.332431 
1 1 1   42    7   36 f   2.9462   0.6976   0.0946   0.0485   0.0795   0.0661   0.1123   0.0714   2.7485   0.9665   3.1439   1.0062 -0.3953562 1.395169 
1 1 1   42    7   37 o   1.9016   0.6010  -0.0249   0.0481  -0.0594   0.0669   0.0119   0.0691   1.6646   0.7817   2.1387   0.9131 -0.4741173 1.202022 
1 1 1   42    7   38 o   2.2016   0.6286   0.0269   0.0447   0.0565   0.0596  -0.0112   0.0675   2.4506   0.9113   1.9527   0.8660 0.4978623 1.257138 
1 1 1   42    8    0 o   3.5450   1.2926   0.2123   0.1643   0.2123   0.1643   0.2123   0.1643   3.5450   1.8280   3.5450   1.8280 0.000000 0.000000 
1 1 1   42    8    1 f   6.7247   0.8854   0.5166   0.1162   0.4508   0.1626   0.5853   0.1661   6.1768   1.3531   7.2727   1.1422 -1.095898 1.770738 
1 1 1   42    8    2 o   7.0380   0.8843   0.5737   0.1195   0.6810   0.1657   0.4576   0.1724   7.9023   1.0486   6.1737   1.4242 1.728596 1.768574 
1 1 1   42    8    3 o   4.5532   1.0591   0.2466   0.1136   0.3067   0.1619   0.1882   0.1595   5.0022   1.5001   4.1041   1.4957 0.8980179 2.118291 
1 1 1   42    8    4 o   3.7735   1.0439   0.1331   0.1155   0.1837   0.1662   0.0859   0.1607   4.0838   1.5210   3.4632   1.4302 0.6206455 2.087835 
1 1 1   42    8    5 o   3.7271   1.0686   0.1031   0.1253   0.2007   0.1924   0.0312   0.1652   4.2457   1.6223   3.2086   1.3914 1.037129 2.137278 
1 1 1   42    8    6 o   4.8794   1.0594   0.2857   0.1197   0.4151   0.1736   0.1683   0.1653   5.7960   1.4895   3.9629   1.5069 1.833149 2.118833 
1 1 1   42    8    7 o   4.1618   1.0808   0.1983   0.1184   0.2228   0.1699   0.1751   0.1651   4.3270   1.5468   3.9966   1.5100 0.3304331 2.161682 
1 1 1   42    8    8 o   5.0394   1.0927   0.3241   0.1256   0.4110   0.1716   0.2236   0.1845   5.7439   1.4834   4.3348   1.6049 1.409087 2.185482 
1 1 1   42    8    9 o   9.0012   0.6448   0.8754   0.1160   0.8602   0.1648   0.8903   0.1635   8.9149   0.9242   9.0876   0.8993 -0.1727810 1.289548 
1 1 1   42    8   10 o   6.1865   0.9419   0.4639   0.1134   0.3885   0.1602   0.5396   0.1606   5.5866   1.4284   6.7864   1.2282 -1.199816 1.883793 
1 1 1   42    8   11 o   5.5907   0.9675   0.3915   0.1086   0.3140   0.1595   0.4585   0.1483   4.9567   1.4897   6.2246   1.2350 -1.267890 1.935080 
1 1 1   42    8   12 o   2.8564   0.9042  -0.0115   0.1075  -0.0590   0.1587   0.0287   0.1460   2.7224   1.2542   2.9905   1.3027 -0.2680390 1.808352 
1 1 1   42    8   13 o   5.9355   0.8687   0.4224   0.0996   0.4273   0.1438   0.4179   0.1381   5.9527   1.2477   5.9182   1.2089 0.3453302E-01 1.737311 
1 1 1   42    8   14 o   6.6197   0.7407   0.4963   0.0980   0.4963   0.1416   0.4963   0.1356   6.6003   1.0730   6.6391   1.0214 -0.3877211E-01 1.481389 
1 1 1   42    8   15 o   4.3539   1.0079   0.2429   0.1012   0.2114   0.1375   0.2801   0.1494   4.0890   1.3977   4.6188   1.4526 -0.5298023 2.015871 
1 1 1   42    8   16 o   2.9223   0.8813   0.0320   0.0939   0.1055   0.1350  -0.0368   0.1307   3.3121   1.3315   2.5326   1.1550 0.7795069 1.762671 
1 1 1   42    8   17 o   5.8208   0.7934   0.3984   0.0902   0.3386   0.1276   0.4580   0.1274   5.2590   1.2335   6.3825   0.9981 -1.123579 1.586721 
1 1 1   42    8   18 o   3.1339   0.8889   0.0849   0.0865   0.0410   0.1225   0.1287   0.1223   2.8438   1.2148   3.4240   1.2980 -0.5801778 1.777754 
1 1 1   42    8   19 o   4.4217   0.8976   0.2433   0.0836   0.2351   0.1180   0.2516   0.1184   4.3448   1.2751   4.4987   1.2637 -0.1539164 1.795185 
1 1 1   42    8   20 o   6.1428   0.6481   0.4169   0.0796   0.4188   0.1113   0.4150   0.1139   6.1656   0.9023   6.1200   0.9307 0.4560184E-01 1.296299 
1 1 1   42    8   21 o   6.9792   0.5444   0.5259   0.0752   0.6047   0.1062   0.4465   0.1066   7.5464   0.7036   6.4120   0.8309 1.134452 1.088827 
1 1 1   42    8   22 o   8.9390   0.4046   0.8328   0.0722   0.8723   0.1013   0.7920   0.1030   9.1665   0.5527   8.7116   0.5911 0.4548798 0.8092356 
1 1 1   42    8   23 o   3.2501   0.8599   0.1120   0.0764   0.0815   0.1097   0.1407   0.1064   3.0185   1.2059   3.4817   1.2262 -0.4632132 1.719765 
1 1 1   42    8   24 o   2.7134   0.8108   0.0391   0.0758   0.0299   0.1068   0.0484   0.1076   2.6515   1.1336   2.7754   1.1597 -0.1238408 1.621660 
1 1 1   42    8   25 o   3.0457   0.8527   0.0810   0.0779   0.0455   0.1068   0.1214   0.1140   2.7504   1.1528   3.3410   1.2567 -0.5905585 1.705324 
1 1 1   42    8   26 o   2.6632   0.8029   0.0258   0.0779   0.0702   0.1022  -0.0356   0.1202   2.8878   1.1595   2.4386   1.1111 0.4492369 1.605856 
1 1 1   42    8   27 o   2.7784   0.7964   0.0585   0.0697   0.0813   0.0959   0.0328   0.1016   2.9332   1.1394   2.6236   1.1130 0.3096597 1.592754 
1 1 1   42    8   28 o   3.8891   0.7880   0.1815   0.0648   0.1989   0.0886   0.1615   0.0949   4.1005   1.0693   3.6777   1.1578 0.4227905 1.576033 
1 1 1   42    8   29 o   6.0543   0.5045   0.3891   0.0610   0.3751   0.0839   0.4048   0.0889   5.9431   0.7056   6.1656   0.7212 -0.2225261 1.008964 
1 1 1   42    8   30 o   2.7142   0.7446   0.0642   0.0583   0.0434   0.0809   0.0867   0.0841   2.5127   1.0224   2.9157   1.0827 -0.4030027 1.489166 
1 1 1   42    8   31 o   3.4851   0.7343   0.1416   0.0551   0.1510   0.0781   0.1323   0.0777   3.5931   1.0325   3.3771   1.0443 0.2159944 1.468525 
1 1 1   42    8   32 o   3.8397   0.6626   0.1690   0.0505   0.1560   0.0702   0.1828   0.0726   3.6798   0.9487   3.9996   0.9253 -0.3198087 1.325261 
1 1 1   42    8   33 o   2.5099   0.6646   0.0453   0.0484  -0.0045   0.0658   0.1038   0.0714   1.9751   0.8674   3.0446   1.0072 -1.069499 1.329230 
1 1 1   42    8   34 o   7.0676   0.2805   0.4949   0.0385   0.4540   0.0480   0.5681   0.0642   6.6840   0.3593   7.4513   0.4307 -0.7672801 0.5609161 
1 1 1   42    8   35 o   2.1306   0.6321   0.0184   0.0455   0.0182   0.0641   0.0186   0.0645   2.1266   0.8924   2.1347   0.8955 -0.8113861E-02 1.264216 
1 1 1   42    8   36 o   2.1744   0.6209   0.0279   0.0423   0.0092   0.0587   0.0480   0.0611   1.9792   0.8432   2.3696   0.9116 -0.3903842 1.241763 
1 1 1   42    9    0 o   7.6965   0.6843   0.6494   0.1451   0.6494   0.1451   0.6494   0.1451   7.6965   0.9677   7.6965   0.9677 0.000000 0.000000 
1 1 1   42    9    1 o   3.4637   0.9441   0.0937   0.1028   0.2247   0.1455  -0.0371   0.1453   4.2401   1.4380   2.6873   1.2236 1.552748 1.888163 
1 1 1   42    9    2 o   3.2918   0.9639   0.0821   0.1053   0.1277   0.1451   0.0314   0.1532   3.5366   1.3949   3.0470   1.3307 0.4895370 1.927806 
1 1 1   42    9    3 o   3.3014   0.9593   0.0899   0.1020   0.1132   0.1446   0.0667   0.1440   3.4395   1.3800   3.1634   1.3328 0.2761350 1.918561 
1 1 1   42    9    4 o   6.5052   0.8333   0.4958   0.1054   0.4868   0.1563   0.5033   0.1428   6.3415   1.2773   6.6689   1.0705 -0.3274770 1.666552 
1 1 1   42    9    5 o   4.1576   0.9760   0.2075   0.1011   0.1081   0.1418   0.3102   0.1441   3.3832   1.3628   4.9320   1.3974 -1.548820 1.951932 
1 1 1   42    9    6 o   7.5054   0.6781   0.6254   0.1015   0.5709   0.1426   0.6814   0.1445   7.1428   0.9982   7.8680   0.9180 -0.7252121 1.356132 
1 1 1   42    9    7 o   2.9518   0.9032  -0.0127   0.1070  -0.1605   0.1503   0.1393   0.1524   2.3028   1.1084   3.6008   1.4264 -1.297964 1.806470 
1 1 1   42    9    8 o   4.1566   1.0112   0.2199   0.1033   0.1733   0.1479   0.2643   0.1443   3.8066   1.4313   4.5066   1.4288 -0.7000408 2.022428 
1 1 1   42    9    9 o   3.1636   0.9126   0.0483   0.1016  -0.0895   0.1445   0.1827   0.1427   2.4593   1.1538   3.8679   1.4143 -1.408656 1.825257 
1 1 1   42    9   10 o   3.2280   0.9505   0.0811   0.1023   0.0475   0.1417   0.1176   0.1478   3.0139   1.2975   3.4421   1.3893 -0.4282072 1.900946 
1 1 1   42    9   11 o   3.4922   0.9308   0.1008   0.1010   0.2486   0.1435  -0.0442   0.1421   4.3799   1.4281   2.6044   1.1944 1.775535 1.861671 
1 1 1   42    9   12 o   5.0380   0.9283   0.3192   0.0950   0.2839   0.1336   0.3552   0.1350   4.7215   1.3481   5.3544   1.2766 -0.6328745 1.856661 
1 1 1   42    9   13 o   4.9550   0.9247   0.3093   0.0944   0.3735   0.1339   0.2458   0.1332   5.5251   1.2422   4.3850   1.3700 1.140119 1.849314 
1 1 1   42    9   14 o   4.0301   0.9100   0.2000   0.0849   0.2506   0.1196   0.1488   0.1204   4.4832   1.2738   3.5771   1.3000 0.9060659 1.820037 
1 1 1   42    9   15 o   3.0147   0.8691   0.0746   0.0828   0.0805   0.1176   0.0689   0.1165   3.0562   1.2369   2.9732   1.2213 0.8297276E-01 1.738265 
1 1 1   42    9   16 o   3.9479   0.8732   0.1887   0.0818   0.2664   0.1135   0.1045   0.1181   4.6685   1.2067   3.2274   1.2625 1.441081 1.746374 
1 1 1   42    9   17 o   5.7991   0.6585   0.3728   0.0763   0.3815   0.1073   0.3640   0.1086   5.8782   0.9128   5.7199   0.9494 0.1583734 1.317015 
1 1 1   42    9   18 o   3.0787   0.8456   0.0907   0.0754   0.0638   0.1063   0.1178   0.1068   2.8697   1.1709   3.2876   1.2203 -0.4178925 1.691160 
1 1 1   42    9   19 o   3.7176   0.8393   0.1617   0.0750   0.0870   0.1068   0.2344   0.1054   3.0416   1.1977   4.3936   1.1761 -1.352076 1.678632 
1 1 1   42    9   20 o   3.3483   0.8651   0.1249   0.0756   0.1334   0.1075   0.1166   0.1063   3.4215   1.2299   3.2752   1.2170 0.1463077 1.730248 
1 1 1   42    9   21 o   3.4030   0.8310   0.1238   0.0737   0.0492   0.1035   0.2008   0.1051   2.7489   1.1423   4.0570   1.2071 -1.308073 1.661934 
1 1 1   42    9   22 o   3.5776   0.8720   0.1497   0.0776   0.1057   0.1116   0.1908   0.1080   3.2063   1.2329   3.9490   1.2335 -0.7427459 1.743961 
1 1 1   42    9   23 o   2.9250   0.8281   0.0664   0.0750   0.0232   0.1031   0.1149   0.1093   2.5778   1.1083   3.2723   1.2307 -0.6944978 1.656193 
1 1 1   42    9   24 o   4.5854   0.8043   0.2571   0.0748   0.3114   0.1021   0.1944   0.1098   5.1916   1.0200   3.9793   1.2439 1.212243 1.608573 
1 1 1   42    9   25 o   2.6736   0.7834   0.0395   0.0714   0.0838   0.0947  -0.0188   0.1088   2.9460   1.1350   2.4012   1.0802 0.5448339 1.566808 
1 1 1   42    9   26 o   2.8067   0.7840   0.0674   0.0658   0.0892   0.0898   0.0422   0.0967   2.9685   1.1156   2.6449   1.1018 0.3236527 1.567999 
1 1 1   42    9   27 o   2.3422   0.7014   0.0106   0.0596   0.0594   0.0825  -0.0427   0.0863   2.6596   1.0508   2.0248   0.9294 0.6348338 1.402818 
1 1 1   42    9   28 o   5.3040   0.5046   0.2987   0.0535   0.2877   0.0736   0.3109   0.0778   5.2043   0.7073   5.4037   0.7199 -0.1994257 1.009210 
1 1 1   42    9   29 o   3.6701   0.6680   0.1544   0.0497   0.1292   0.0689   0.1816   0.0716   3.3502   0.9721   3.9900   0.9165 -0.6398950 1.335984 
1 1 1   42    9   30 o   2.0180   0.6281  -0.0065   0.0493  -0.0162   0.0686   0.0038   0.0710   1.9338   0.8642   2.1022   0.9118 -0.1683646 1.256271 
1 1 1   42    9   31 o   3.1672   0.6578   0.1111   0.0465   0.1584   0.0673   0.0679   0.0643   3.7242   0.9105   2.6102   0.9497 1.113967 1.315633 
1 1 1   42    9   32 o   1.9350   0.5951  -0.0095   0.0447   0.0280   0.0633  -0.0468   0.0631   2.2005   0.9013   1.6696   0.7774 0.5308301 1.190276 
1 1 1   42    9   33 o   2.4250   0.6367   0.0549   0.0415   0.0650   0.0577   0.0440   0.0597   2.5344   0.9019   2.3156   0.8989 0.2188163 1.273372 
1 1 1   42    9   34 o   2.8804   0.6434   0.0894   0.0413   0.0719   0.0542   0.1136   0.0639   2.6010   0.8775   3.1598   0.9412 -0.5588202 1.286785 
1 1 1   42   10    0 o   1.6871   0.8285  -0.0664   0.1293  -0.0664   0.1293  -0.0664   0.1293   1.6871   1.1717   1.6871   1.1717 0.000000 0.000000 
1 1 1   42   10    1 o   2.9887   0.8883   0.0563   0.0910   0.0209   0.1283   0.0921   0.1291   2.7809   1.2162   3.1965   1.2951 -0.4155905 1.776656 
1 1 1   42   10    2 o   3.1476   0.9117   0.0836   0.0914   0.0760   0.1257   0.0922   0.1332   3.0766   1.2670   3.2186   1.3113 -0.1419907 1.823424 
1 1 1   42   10    3 o   3.1947   0.9232   0.0864   0.0934   0.1167   0.1383   0.0611   0.1266   3.3990   1.3551   2.9903   1.2543 0.4087441 1.846457 
1 1 1   42   10    4 o   3.4391   0.9191   0.1277   0.0885   0.1698   0.1233   0.0829   0.1272   3.7498   1.3201   3.1284   1.2791 0.6214397 1.838157 
1 1 1   42   10    5 o   3.1326   0.8884   0.0806   0.0878   0.1415   0.1233   0.0178   0.1252   3.5252   1.3105   2.7400   1.1998 0.7851710 1.776817 
1 1 1   42   10    6 o   3.3028   0.9207   0.1091   0.0896   0.0961   0.1244   0.1232   0.1291   3.2000   1.2817   3.4056   1.3222 -0.2055671 1.841467 
1 1 1   42   10    7 o   5.9804   0.7445   0.4132   0.0864   0.4602   0.1209   0.3641   0.1236   6.4396   0.9384   5.5212   1.1562 0.9183488 1.489084 
1 1 1   42   10    8 o   3.4970   0.9089   0.1391   0.0840   0.1567   0.1182   0.1212   0.1194   3.6372   1.2913   3.3568   1.2794 0.2803543 1.817788 
1 1 1   42   10    9 o   5.9989   0.6958   0.4077   0.0814   0.4310   0.1139   0.3832   0.1164   6.2497   0.9113   5.7481   1.0516 0.5015507 1.391560 
1 1 1   42   10   10 o   2.8460   0.8493   0.0444   0.0836   0.0121   0.1171   0.0780   0.1194   2.6416   1.1586   3.0505   1.2420 -0.4089222 1.698533 
1 1 1   42   10   11 o   2.6207   0.8122   0.0100   0.0819   0.0306   0.1147  -0.0114   0.1171   2.7219   1.1694   2.5195   1.1274 0.2024019 1.624352 
1 1 1   42   10   12 o   3.4669   0.8897   0.1367   0.0802   0.1143   0.1137   0.1588   0.1133   3.2834   1.2495   3.6504   1.2670 -0.3669662 1.779478 
1 1 1   42   10   13 o   4.2340   0.8914   0.2223   0.0811   0.2162   0.1153   0.2283   0.1141   4.1736   1.2691   4.2945   1.2522 -0.1208463 1.782897 
1 1 1   42   10   14 o   4.5238   0.8796   0.2530   0.0820   0.2529   0.1142   0.2531   0.1179   4.5325   1.2287   4.5150   1.2591 0.1751280E-01 1.759262 
1 1 1   42   10   15 o   3.0250   0.8646   0.0725   0.0831   0.1198   0.1163   0.0231   0.1188   3.3355   1.2652   2.7144   1.1787 0.6211112 1.729140 
1 1 1   42   10   16 o   2.8473   0.8365   0.0444   0.0815   0.1050   0.1150  -0.0169   0.1156   3.2164   1.2481   2.4782   1.1142 0.7381802 1.673066 
1 1 1   42   10   17 o   2.4177   0.7611  -0.0091   0.0743  -0.0264   0.1042   0.0087   0.1059   2.3160   1.0486   2.5194   1.1033 -0.2034712 1.522129 
1 1 1   42   10   18 o   2.4288   0.7609  -0.0069   0.0741   0.0201   0.1036  -0.0351   0.1060   2.5636   1.1067   2.2939   1.0446 0.2697015 1.521807 
1 1 1   42   10   19 o   3.0703   0.8695   0.0841   0.0810   0.0709   0.1114   0.0990   0.1181   2.9528   1.2006   3.1879   1.2579 -0.2351081 1.738935 
1 1 1   42   10   20 o   2.9300   0.8164   0.0622   0.0748  -0.0065   0.1039   0.1360   0.1077   2.4158   1.0724   3.4442   1.2314 -1.028439 1.632872 
1 1 1   42   10   21 o   2.3801   0.7526  -0.0137   0.0737  -0.0126   0.1022  -0.0149   0.1063   2.3650   1.0559   2.3952   1.0728 -0.3020597E-01 1.505293 
1 1 1   42   10   22 o   2.8765   0.8047   0.0629   0.0713   0.1203   0.1029   0.0098   0.0989   3.2960   1.2013   2.4570   1.0711 0.8390403 1.609486 
1 1 1   42   10   23 o   2.5231   0.7499   0.0322   0.0642   0.0375   0.0906   0.0269   0.0911   2.5579   1.0662   2.4882   1.0548 0.6973934E-01 1.499781 
1 1 1   42   10   24 o   2.7289   0.7309   0.0675   0.0562   0.0356   0.0794   0.0995   0.0795   2.4381   1.0060   3.0198   1.0605 -0.5817063 1.461713 
1 1 1   42   10   25 o   3.5281   0.7125   0.1443   0.0532   0.1207   0.0745   0.1689   0.0760   3.2435   1.0265   3.8127   0.9883 -0.5692325 1.424964 
1 1 1   42   10   26 o   3.9638   0.6384   0.1784   0.0496   0.1568   0.0689   0.2016   0.0713   3.6964   0.9319   4.2312   0.8727 -0.5348256 1.276719 
1 1 1   42   10   27 o   2.4077   0.6766   0.0411   0.0494   0.0183   0.0687   0.0656   0.0711   2.1829   0.9201   2.6326   0.9923 -0.4496543 1.353217 
1 1 1   42   10   28 o   2.3858   0.6626   0.0398   0.0481   0.0738   0.0675   0.0045   0.0687   2.6941   0.9736   2.0776   0.8990 0.6164560 1.325191 
1 1 1   42   10   29 o   3.7351   0.5937   0.1571   0.0433   0.1631   0.0599   0.1506   0.0626   3.8242   0.8084   3.6460   0.8698 0.1781545 1.187472 
1 1 1   42   10   30 o   2.1414   0.6258   0.0235   0.0436   0.0242   0.0609   0.0229   0.0623   2.1386   0.8815   2.1442   0.8885 -0.5647182E-02 1.251598 
1 1 1   42   10   31 o   2.1565   0.6138   0.0286   0.0410   0.0140   0.0563   0.0451   0.0597   1.9862   0.8349   2.3268   0.9001 -0.3405603 1.227685 
1 1 1   42   10   32 f   1.7542   0.5651  -0.0292   0.0437  -0.0220   0.0634  -0.0358   0.0604   1.8203   0.8215   1.6881   0.7760 0.1322596 1.130115 
1 1 1   42   11    0 o   7.7711   0.4848   0.6351   0.1050   0.6351   0.1050   0.6351   0.1050   7.7711   0.6857   7.7711   0.6857 0.000000 0.000000 
1 1 1   42   11    1 o   4.3449   0.7966   0.2260   0.0762   0.3458   0.1085   0.1096   0.1070   5.4697   1.0295   3.2201   1.2158 2.249658 1.593144 
1 1 1   42   11    2 o   5.2756   0.7524   0.3291   0.0774   0.4035   0.1070   0.2471   0.1122   6.0650   0.8821   4.4861   1.2192 1.578857 1.504828 
1 1 1   42   11    3 o   2.7104   0.8150   0.0354   0.0774   0.0223   0.1098   0.0484   0.1093   2.6324   1.1378   2.7884   1.1672 -0.1559870 1.630031 
1 1 1   42   11    4 o   3.5982   0.8543   0.1516   0.0748   0.1037   0.1068   0.1977   0.1048   3.1707   1.2095   4.0257   1.2069 -0.8550026 1.708661 
1 1 1   42   11    5 f   8.7610   0.4156   0.8005   0.0728   0.8256   0.1037   0.7760   0.1023   8.9002   0.5823   8.6217   0.5932 0.2784405 0.8312693 
1 1 1   42   11    6 o   2.1505   0.7159  -0.0860   0.0794  -0.0617   0.1085  -0.1140   0.1165   2.2038   1.0236   2.0971   1.0012 0.1066470 1.431813 
1 1 1   42   11    7 o   3.6792   0.8521   0.1595   0.0739   0.1148   0.1034   0.2062   0.1058   3.2500   1.2019   4.1083   1.2081 -0.8582520 1.704107 
1 1 1   42   11    8 o   4.2748   0.8280   0.2241   0.0749   0.2768   0.1034   0.1658   0.1087   4.8380   1.0943   3.7117   1.2430 1.126271 1.656066 
1 1 1   42   11    9 o   2.7927   0.8214   0.0492   0.0763   0.0247   0.1068   0.0747   0.1092   2.6198   1.1272   2.9656   1.1952 -0.3457901 1.642899 
1 1 1   42   11   10 o   3.4093   0.8362   0.1234   0.0758   0.2056   0.1066   0.0391   0.1079   4.1007   1.2145   2.7179   1.1498 1.382789 1.672439 
1 1 1   42   11   11 o   2.9423   0.8337   0.0746   0.0746   0.0688   0.1045   0.0806   0.1065   2.8925   1.1678   2.9921   1.1901 -0.9959054E-01 1.667413 
1 1 1   42   11   12 o   3.6020   0.8605   0.1536   0.0741   0.1747   0.1044   0.1321   0.1052   3.7989   1.2168   3.4051   1.2170 0.3938284 1.720948 
1 1 1   42   11   13 o   2.8347   0.8294   0.0562   0.0767   0.0614   0.1081   0.0509   0.1090   2.8664   1.1767   2.8031   1.1691 0.6327701E-01 1.658704 
1 1 1   42   11   14 o   2.1531   0.7222  -0.1328   0.0845  -0.0243   0.1254  -0.2229   0.1143   2.5366   1.1494   1.7696   0.8749 0.7670605 1.444441 
1 1 1   42   11   15 o   2.7104   0.8067   0.0356   0.0759   0.0754   0.1071  -0.0046   0.1075   2.9581   1.1874   2.4627   1.0924 0.4953046 1.613475 
1 1 1   42   11   16 o   3.0205   0.8500   0.0764   0.0791   0.1238   0.1115   0.0285   0.1122   3.3518   1.2464   2.6892   1.1562 0.6626110 1.700100 
1 1 1   42   11   17 o   2.7121   0.8261   0.0273   0.0811   0.0128   0.1106   0.0442   0.1193   2.5866   1.1301   2.8377   1.2051 -0.2511742 1.652113 
1 1 1   42   11   18 o   5.4211   0.7000   0.3372   0.0733   0.4108   0.1035   0.2633   0.1037   6.1434   0.8420   4.6987   1.1184 1.444682 1.399971 
1 1 1   42   11   19 o   2.4287   0.7325   0.0188   0.0637  -0.0098   0.0935   0.0437   0.0870   2.2858   1.0156   2.5717   1.0559 -0.2859194 1.465076 
1 1 1   42   11   20 f   2.0642   0.6568  -0.0397   0.0595   0.0222   0.0844  -0.1008   0.0839   2.3880   1.0139   1.7404   0.8353 0.6476172 1.313675 
1 1 1   42   11   21 o   2.9149   0.7574   0.0854   0.0584   0.1110   0.0858   0.0632   0.0799   3.1574   1.1019   2.6724   1.0396 0.4849999 1.514872 
1 1 1   42   11   22 o   2.7120   0.7170   0.0700   0.0530   0.0489   0.0746   0.0915   0.0754   2.5027   0.9960   2.9214   1.0316 -0.4186666 1.433927 
1 1 1   42   11   23 o   3.2890   0.7000   0.1241   0.0498   0.1161   0.0688   0.1329   0.0721   3.1873   0.9822   3.3906   0.9977 -0.2033064 1.400066 
1 1 1   42   11   24 o   2.5178   0.6776   0.0494   0.0495   0.0098   0.0685   0.0928   0.0716   2.1138   0.9057   2.9218   1.0081 -0.8079588 1.355238 
1 1 1   42   11   25 o   2.5853   0.6751   0.0646   0.0465   0.0763   0.0650   0.0523   0.0667   2.7069   0.9578   2.4637   0.9517 0.2432251 1.350243 
1 1 1   42   11   26 o   2.2128   0.6418   0.0276   0.0454   0.0205   0.0626   0.0355   0.0660   2.1269   0.8865   2.2986   0.9283 -0.1716521 1.283594 
1 1 1   42   11   27 o   1.9660   0.6029   0.0007   0.0441   0.0112   0.0620  -0.0100   0.0627   2.0406   0.8679   1.8913   0.8372 0.1493506 1.205886 
1 1 1   42   11   28 o   2.7846   0.6384   0.0847   0.0411   0.1004   0.0576   0.0684   0.0588   2.9882   0.8947   2.5811   0.9111 0.4071410 1.276886 
1 1 1   42   11   29 o   3.8576   0.5036   0.1601   0.0378   0.1331   0.0520   0.1904   0.0551   3.4612   0.7714   4.2541   0.6476 -0.7928460 1.007187 
1 1 1   42   12    0 o   4.4903   0.8561   0.2544   0.0938   0.2544   0.0938   0.2544   0.0938   4.4903   1.2107   4.4903   1.2107 0.000000 0.000000 
1 1 1   42   12    1 o   3.1259   0.8040   0.0977   0.0691   0.1578   0.0965   0.0345   0.0990   3.6394   1.1701   2.6123   1.1030 1.027127 1.608044 
1 1 1   42   12    2 o   3.7222   0.7847   0.1509   0.0739   0.0247   0.1041   0.2788   0.1048   2.5957   1.1148   4.8487   1.1046 -2.253010 1.569421 
1 1 1   42   12    3 f   2.4689   0.7586   0.0101   0.0702  -0.0091   0.0987   0.0299   0.1000   2.3472   1.0432   2.5906   1.1018 -0.2434258 1.517275 
1 1 1   42   12    4 o   2.7415   0.7983   0.0494   0.0717   0.0805   0.0992   0.0154   0.1037   2.9463   1.1560   2.5367   1.1013 0.4095941 1.596569 
1 1 1   42   12    5 o   5.5660   0.6831   0.3562   0.0726   0.4113   0.0989   0.2917   0.1070   6.1709   0.8013   4.9612   1.1066 1.209721 1.366292 
1 1 1   42   12    6 o   4.2001   0.8016   0.2124   0.0708   0.2702   0.1001   0.1547   0.1000   4.7926   1.0717   3.6076   1.1924 1.184968 1.603220 
1 1 1   42   12    7 o   3.5478   0.8386   0.1462   0.0711   0.1088   0.0992   0.1858   0.1020   3.1829   1.1774   3.9127   1.1945 -0.7297654 1.677171 
1 1 1   42   12    8 o   4.5793   0.8092   0.2518   0.0745   0.2968   0.1071   0.2095   0.1037   5.0105   1.0989   4.1481   1.1882 0.8623719 1.618448 
1 1 1   42   12    9 o   3.1337   0.8353   0.1022   0.0714   0.1069   0.1005   0.0973   0.1015   3.1722   1.1826   3.0953   1.1799 0.7696557E-01 1.670546 
1 1 1   42   12   10 o   4.0624   0.8239   0.1996   0.0704   0.2056   0.0993   0.1936   0.0999   4.1254   1.1569   3.9995   1.1732 0.1259215 1.647729 
1 1 1   42   12   11 o   2.9746   0.8175   0.0844   0.0697   0.0841   0.0962   0.0847   0.1013   2.9572   1.1428   2.9920   1.1692 -0.3475881E-01 1.634937 
1 1 1   42   12   12 o   2.7635   0.7834   0.0492   0.0698   0.1115   0.0982  -0.0142   0.0991   3.2029   1.1730   2.3241   1.0388 0.8788276 1.566807 
1 1 1   42   12   13 o   4.6313   0.7158   0.2490   0.0645   0.2507   0.0916   0.2472   0.0908   4.6474   1.0135   4.6153   1.0112 0.3211594E-01 1.431654 
1 1 1   42   12   14 o   2.8029   0.7729   0.0692   0.0632   0.0457   0.0893   0.0928   0.0894   2.6069   1.0698   2.9989   1.1157 -0.3920407 1.545738 
1 1 1   42   12   15 o   2.6865   0.7503   0.0593   0.0600   0.0396   0.0844   0.0795   0.0854   2.5164   1.0375   2.8566   1.0842 -0.3401790 1.500629 
1 1 1   42   12   16 o   3.2866   0.7714   0.1211   0.0604   0.1591   0.0871   0.0858   0.0840   3.6659   1.1004   2.9072   1.0814 0.7586386 1.542826 
1 1 1   42   12   17 o   3.2583   0.7261   0.1153   0.0575   0.1840   0.0818   0.0482   0.0809   3.9646   1.0249   2.5520   1.0287 1.412544 1.452114 
1 1 1   42   12   18 o   3.1694   0.7430   0.1114   0.0565   0.1483   0.0801   0.0749   0.0797   3.5591   1.0523   2.7796   1.0493 0.7795730 1.486077 
1 1 1   42   12   19 o   2.1034   0.6585  -0.0118   0.0555   0.0106   0.0784  -0.0343   0.0785   2.2405   0.9649   1.9663   0.8964 0.2742140 1.317047 
1 1 1   42   12   20 o   2.4396   0.7026   0.0396   0.0540   0.0389   0.0784   0.0402   0.0745   2.4538   1.0040   2.4254   0.9832 0.2839351E-01 1.405236 
1 1 1   42   12   21 o   2.6359   0.7071   0.0645   0.0514   0.0562   0.0716   0.0734   0.0738   2.5430   0.9855   2.7289   1.0144 -0.1858895 1.414258 
1 1 1   42   12   22 o   3.1656   0.6701   0.1130   0.0463   0.0897   0.0641   0.1384   0.0669   2.8604   0.9547   3.4708   0.9407 -0.6104460 1.340272 
1 1 1   42   12   23 o   2.2474   0.6487   0.0253   0.0468   0.0003   0.0632   0.0557   0.0697   1.9727   0.8583   2.5221   0.9730 -0.5493476 1.297473 
1 1 1   42   12   24 o   2.2731   0.6363   0.0372   0.0435   0.0541   0.0608   0.0194   0.0621   2.4343   0.9174   2.1120   0.8819 0.3222642 1.272561 
1 1 1   42   12   25 o   2.2201   0.6183   0.0327   0.0419   0.0609   0.0585   0.0031   0.0600   2.4921   0.9059   1.9482   0.8417 0.5439404 1.236543 
1 1 1   42   12   26 o   1.8833   0.5779   0.0000   0.0404  -0.0064   0.0565   0.0067   0.0577   1.8237   0.8023   1.9430   0.8319 -0.1193246 1.155739 
1 1 1   42   13    0 o   1.6683   0.7885  -0.0116   0.0985  -0.0116   0.0985  -0.0116   0.0985   1.6683   1.1151   1.6683   1.1151 0.000000 0.000000 
1 1 1   42   13    1 o   3.3553   0.8817   0.1237   0.0783   0.1243   0.1226   0.1233   0.1018   3.3916   1.2955   3.3191   1.1965 0.7254887E-01 1.763487 
1 1 1   42   13    2 o   2.2930   0.7340  -0.0508   0.0762   0.0299   0.1058  -0.1375   0.1097   2.6431   1.1292   1.9429   0.9381 0.7001944 1.467999 
1 1 1   42   13    3 o   2.5947   0.7859   0.0258   0.0729   0.0134   0.1050   0.0374   0.1014   2.5369   1.1049   2.6526   1.1181 -0.1156785 1.571886 
1 1 1   42   13    4 o   2.8655   0.8176   0.0590   0.0736   0.0170   0.0998   0.1089   0.1089   2.5093   1.0848   3.2217   1.2236 -0.7124331 1.635239 
1 1 1   42   13    5 o   2.7094   0.7818   0.0480   0.0686   0.0090   0.0969   0.0871   0.0970   2.4327   1.0605   2.9861   1.1488 -0.5533545 1.563509 
1 1 1   42   13    6 o   2.2793   0.7189  -0.0257   0.0687   0.0292   0.0981  -0.0786   0.0963   2.5691   1.0920   1.9895   0.9352 0.5796266 1.437703 
1 1 1   42   13    7 o   3.6851   0.8085   0.1619   0.0659   0.1726   0.0920   0.1507   0.0943   3.8015   1.1289   3.5687   1.1577 0.2327943 1.616990 
1 1 1   42   13    8 o   3.4452   0.7697   0.1381   0.0602   0.1646   0.0848   0.1112   0.0855   3.7315   1.0768   3.1589   1.1002 0.5726550 1.539412 
1 1 1   42   13    9 o   5.6505   0.5006   0.3412   0.0555   0.2649   0.0775   0.4215   0.0795   4.9620   0.7806   6.3389   0.6270 -1.376940 1.001221 
1 1 1   42   13   10 o   2.7286   0.7374   0.0686   0.0565   0.0863   0.0797   0.0508   0.0801   2.8895   1.0570   2.5676   1.0284 0.3219547 1.474739 
1 1 1   42   13   11 o   2.6190   0.7006   0.0391   0.0581   0.1249   0.0812  -0.0508   0.0831   3.2946   1.0741   1.9435   0.9000 1.351125 1.401294 
1 1 1   42   13   12 o   2.4969   0.7059   0.0372   0.0563   0.0857   0.0793  -0.0121   0.0800   2.8815   1.0543   2.1124   0.9388 0.7691467 1.411727 
1 1 1   42   13   13 f   2.5559   0.7179   0.0478   0.0563   0.0800   0.0785   0.0136   0.0809   2.8218   1.0467   2.2900   0.9830 0.5318363 1.435899 
1 1 1   42   13   14 o   2.2227   0.6734   0.0125   0.0535   0.0185   0.0747   0.0062   0.0767   2.2547   0.9553   2.1907   0.9492 0.6392980E-01 1.346712 
1 1 1   42   13   15 o   2.4560   0.7003   0.0428   0.0531   0.0312   0.0760   0.0538   0.0743   2.3685   0.9812   2.5434   0.9996 -0.1748970 1.400681 
1 1 1   42   13   16 o   2.8083   0.7001   0.0833   0.0491   0.0882   0.0697   0.0784   0.0691   2.8629   0.9937   2.7537   0.9865 0.1092036 1.400199 
1 1 1   42   13   17 o   2.0643   0.6316   0.0013   0.0486  -0.0210   0.0691   0.0231   0.0683   1.9108   0.8602   2.2178   0.9252 -0.3069593 1.263289 
1 1 1   42   13   18 o   2.8740   0.6842   0.0904   0.0467   0.0989   0.0647   0.0811   0.0675   2.9744   0.9584   2.7736   0.9769 0.2008283 1.368486 
1 1 1   42   13   19 o   3.7899   0.5878   0.1603   0.0449   0.2173   0.0642   0.1058   0.0627   4.5217   0.7095   3.0581   0.9373 1.463593 1.175517 
1 1 1   42   13   20 o   2.8659   0.6678   0.0902   0.0447   0.1035   0.0628   0.0765   0.0637   3.0294   0.9400   2.7023   0.9488 0.3270533 1.335578 
1 1 1   42   13   21 o   1.7427   0.5695  -0.0464   0.0474  -0.0174   0.0650  -0.0794   0.0693   1.8735   0.8390   1.6119   0.7702 0.2615472 1.138940 
1 1 1   42   13   22 o   3.1440   0.6274   0.1093   0.0434   0.0633   0.0603   0.1590   0.0627   2.5323   0.9197   3.7556   0.8537 -1.223304 1.254816 
1 1 1   42   14    0 o   2.9902   1.0242   0.1477   0.1003   0.1477   0.1003   0.1477   0.1003   2.9902   1.4485   2.9902   1.4485 0.000000 0.000000 
1 1 1   42   14    1 o   3.4116   0.7956   0.1355   0.0634   0.1501   0.0877   0.1197   0.0916   3.5660   1.1113   3.2572   1.1388 0.3088353 1.591187 
1 1 1   42   14    2 o   2.5057   0.7306   0.0224   0.0635   0.0865   0.0886  -0.0454   0.0912   2.9378   1.1072   2.0736   0.9534 0.8641627 1.461152 
1 1 1   42   14    3 o   2.9079   0.7671   0.0839   0.0603   0.0639   0.0835   0.1057   0.0871   2.7059   1.0610   3.1098   1.1082 -0.4038365 1.534217 
1 1 1   42   14    4 o   2.4270   0.7072   0.0130   0.0608   0.0871   0.0851  -0.0642   0.0868   2.9250   1.0884   1.9291   0.9031 0.9959657 1.414304 
1 1 1   42   14    5 o   2.3795   0.7083   0.0254   0.0575   0.0192   0.0810   0.0317   0.0815   2.3305   0.9915   2.4284   1.0118 -0.9796834E-01 1.416619 
1 1 1   42   14    6 o   2.7829   0.7432   0.0685   0.0585   0.0284   0.0810   0.1123   0.0846   2.3978   1.0044   3.1680   1.0957 -0.7701895 1.486375 
1 1 1   42   14    7 o   2.7562   0.7348   0.0673   0.0570   0.1092   0.0826   0.0291   0.0789   3.1308   1.0826   2.3817   0.9939 0.7490675 1.469637 
1 1 1   42   14    8 o   3.0206   0.7562   0.0986   0.0573   0.0867   0.0814   0.1104   0.0808   2.9021   1.0675   3.1390   1.0715 -0.2369008 1.512495 
1 1 1   42   14    9 o   2.2001   0.6816  -0.0010   0.0576   0.0095   0.0803  -0.0122   0.0827   2.2554   0.9740   2.1448   0.9538 0.1106114 1.363260 
1 1 1   42   14   10 o   2.4139   0.7066   0.0280   0.0568  -0.0046   0.0794   0.0623   0.0813   2.1531   0.9490   2.6747   1.0472 -0.5216038 1.413186 
1 1 1   42   14   11 o   3.7415   0.6851   0.1636   0.0524   0.1924   0.0720   0.1313   0.0763   4.1167   0.8989   3.3663   1.0340 0.7503488 1.370132 
1 1 1   42   14   12 o   2.3502   0.6849   0.0321   0.0520   0.0311   0.0728   0.0332   0.0743   2.3337   0.9631   2.3666   0.9742 -0.3285813E-01 1.369895 
1 1 1   42   14   13 o   2.3936   0.6815   0.0395   0.0500   0.0277   0.0684   0.0531   0.0734   2.2575   0.9327   2.5297   0.9939 -0.2722664 1.363028 
1 1 1   42   14   14 o   2.6312   0.6822   0.0685   0.0470   0.0688   0.0649   0.0681   0.0681   2.6247   0.9542   2.6377   0.9752 -0.1299334E-01 1.364391 
1 1 1   42   14   15 o   3.4565   0.5893   0.1335   0.0440   0.0669   0.0624   0.1991   0.0620   2.5870   0.9362   4.3261   0.7162 -1.739137 1.178686 
1 1 1   42   14   16 o   3.9297   0.5661   0.1687   0.0438   0.2322   0.0646   0.1147   0.0596   4.6812   0.6900   3.1781   0.8977 1.503088 1.132282 
1 1 1   42   14   17 o   2.0498   0.6082   0.0155   0.0423   0.0258   0.0589   0.0045   0.0608   2.1291   0.8706   1.9705   0.8494 0.1585695 1.216322 
1 1 1   42   14   18 o   1.8711   0.5846  -0.0113   0.0434  -0.0286   0.0609   0.0066   0.0619   1.7405   0.7924   2.0017   0.8596 -0.2612289 1.169120 
1 1 1   42   15    0 o   5.9396   0.3696   0.3668   0.0612   0.3668   0.0612   0.3668   0.0612   5.9396   0.5226   5.9396   0.5226 0.000000 0.000000 
1 1 1   42   15    1 o   3.0971   0.6963   0.1095   0.0490   0.1235   0.0644   0.0902   0.0754   3.2854   0.9354   2.9088   1.0316 0.3765316 1.392537 
1 1 1   42   15    2 o   2.9452   0.6832   0.0962   0.0476   0.1188   0.0644   0.0692   0.0705   3.2252   0.9408   2.6651   0.9910 0.5601900 1.366449 
1 1 1   42   15    3 o   3.5052   0.6315   0.1400   0.0445   0.1271   0.0629   0.1529   0.0630   3.3360   0.9156   3.6745   0.8700 -0.3384690 1.263032 
1 1 1   42   15    4 o   2.2105   0.6401   0.0243   0.0462   0.0511   0.0652  -0.0028   0.0655   2.4389   0.9410   1.9822   0.8678 0.4566957 1.280107 
1 1 1   42   15    5 o   1.9627   0.6168  -0.0156   0.0492   0.0069   0.0698  -0.0379   0.0694   2.1087   0.9092   1.8166   0.8337 0.2921617 1.233586 
1 1 1   42   15    6 f   4.6551   0.5093   0.2311   0.0473   0.2451   0.0666   0.2167   0.0673   4.8091   0.6922   4.5011   0.7474 0.3080478 1.018693 
1 1 1   42   15    7 o   3.8049   0.6645   0.1670   0.0502   0.1741   0.0673   0.1583   0.0752   3.9207   0.8805   3.6891   0.9955 0.2316575 1.329024 
1 1 1   42   15    8 o   3.0551   0.7016   0.1029   0.0517   0.1445   0.0713   0.0567   0.0751   3.5333   0.9772   2.5768   1.0070 0.9565289 1.403198 
1 1 1   42   15    9 o   2.5073   0.6923   0.0523   0.0503   0.0440   0.0693   0.0615   0.0730   2.4095   0.9595   2.6051   0.9983 -0.1956584 1.384641 
1 1 1   42   15   10 o   2.2587   0.6466   0.0093   0.0504  -0.0573   0.0702   0.0803   0.0725   1.7261   0.8088   2.7913   1.0091 -1.065279 1.293180 
1 1 1   42   15   11 o   2.4303   0.6765   0.0470   0.0484   0.0541   0.0681   0.0397   0.0690   2.4932   0.9617   2.3674   0.9518 0.1257286 1.353037 
1 1 1   42   15   12 o   1.9276   0.6117  -0.0285   0.0507   0.0104   0.0711  -0.0687   0.0723   2.1512   0.9223   1.7039   0.8037 0.4472412 1.223335 
1 1 1   43    1    0 o   3.8707   1.6322   0.1971   0.3083   0.1971   0.3083   0.1971   0.3083   3.8707   2.3083   3.8707   2.3083 0.000000 0.000000 
1 1 1   43    1    1 o   4.3719   1.3251   0.0331   0.2077  -0.0065   0.2975   0.0706   0.2901   4.2554   1.8565   4.4884   1.8913 -0.2330170 2.650221 
1 1 1   43    1    2 o   15.334   0.7351   2.4250   0.2247   2.3060   0.3262   2.5324   0.3098   14.953   1.0908   15.714   0.9858 -0.7607365 1.470264 
1 1 1   43    1    3 o   20.034   0.6219   4.0952   0.2491   4.0463   0.3478   4.1467   0.3570   19.914   0.8733   20.154   0.8858 -0.2397442 1.243870 
1 1 1   43    1    4 o   11.445   0.9565   1.3806   0.2177   1.2327   0.3105   1.5236   0.3054   10.805   1.4366   12.085   1.2634 -1.280198 1.913098 
1 1 1   43    1    5 o   14.689   0.7673   2.2320   0.2245   1.9969   0.3163   2.4705   0.3186   13.884   1.1392   15.493   1.0283 -1.608896 1.534649 
1 1 1   43    1    6 o   11.099   0.9833   1.2953   0.2175   1.4516   0.3163   1.1550   0.2996   11.750   1.3457   10.447   1.4341 1.303371 1.966621 
1 1 1   43    1    7 o   5.8320   1.4375   0.3629   0.2065   0.3358   0.2991   0.3876   0.2855   5.7063   2.0513   5.9577   2.0144 -0.2513380 2.874966 
1 1 1   43    1    8 f   4.5955   1.3275   0.1024   0.2018  -0.0570   0.2953   0.2421   0.2763   4.0462   1.8010   5.1448   1.9507 -1.098560 2.654982 
1 1 1   43    1    9 o   9.6125   0.9567   0.9789   0.1821   1.1435   0.2601   0.8207   0.2551   10.447   1.2450   8.7783   1.4529 1.668364 1.913412 
1 1 1   43    1   10 f   10.076   0.8964   1.0616   0.1798   1.2103   0.2636   0.9322   0.2459   10.748   1.2264   9.4034   1.3078 1.344446 1.792836 
1 1 1   43    1   11 o   8.9086   1.0416   0.8760   0.1773   0.7183   0.2597   1.0136   0.2426   7.9912   1.6781   9.8260   1.2345 -1.834769 2.083262 
1 1 1   43    1   12 o   7.7533   1.1128   0.6743   0.1685   0.7926   0.2310   0.5398   0.2463   8.6456   1.3358   6.8610   1.7800 1.784554 2.225501 
1 1 1   43    1   13 o   21.124   0.4365   4.5239   0.1843   4.5867   0.2577   4.4582   0.2638   21.280   0.6055   20.969   0.6289 0.3107853 0.8730298 
1 1 1   43    1   14 o   12.953   0.6409   1.7266   0.1659   1.6737   0.2294   1.7846   0.2402   12.748   0.8997   13.158   0.9129 -0.4097538 1.281717 
1 1 1   43    1   15 o   3.5876   1.1094  -0.0496   0.1583  -0.1944   0.2215   0.1017   0.2264   3.0299   1.4227   4.1452   1.7026 -1.115317 2.218813 
1 1 1   43    1   16 o   15.071   0.5295   2.3240   0.1596   2.3552   0.2262   2.2930   0.2252   15.173   0.7453   14.969   0.7522 0.2046804 1.058951 
1 1 1   43    1   17 o   17.538   0.4609   3.1323   0.1616   3.1810   0.2307   3.0854   0.2266   17.671   0.6527   17.405   0.6509 0.2665863 0.9217839 
1 1 1   43    1   18 o   11.900   0.6206   1.4679   0.1475   1.3944   0.2090   1.5407   0.2082   11.592   0.9017   12.208   0.8528 -0.6163902 1.241108 
1 1 1   43    1   19 o   4.3612   1.1596   0.1748   0.1410   0.0928   0.1989   0.2577   0.2000   3.8798   1.5951   4.8425   1.6834 -0.9626873 2.319135 
1 1 1   43    1   20 f   9.1178   0.7786   0.8878   0.1404   0.7413   0.1977   1.0371   0.1995   8.3095   1.1893   9.9262   1.0051 -1.616732 1.557152 
1 1 1   43    1   21 o   14.389   0.4837   2.1296   0.1388   1.9970   0.1994   2.2542   0.1933   13.936   0.7155   14.842   0.6512 -0.9054432 0.9674266 
1 1 1   43    1   22 o   9.9035   0.6406   1.0271   0.1268   1.0565   0.1824   0.9996   0.1765   10.039   0.9086   9.7679   0.9034 0.2713680 1.281262 
1 1 1   43    1   23 o   10.653   0.5856   1.1851   0.1245   1.1087   0.1773   1.2593   0.1748   10.297   0.8610   11.010   0.7939 -0.7132025 1.171156 
1 1 1   43    1   24 o   5.2496   1.0660   0.3265   0.1178   0.3461   0.1683   0.3077   0.1650   5.3989   1.5035   5.1002   1.5117 0.2987323 2.132041 
1 1 1   43    1   25 o   3.2467   0.9843   0.0329   0.1146   0.0139   0.1628   0.0516   0.1613   3.1601   1.3762   3.3333   1.4078 -0.1731915 1.968697 
1 1 1   43    1   26 o   6.7980   0.8162   0.5148   0.1085   0.5445   0.1539   0.4854   0.1529   7.0641   1.0895   6.5319   1.2156 0.5322280 1.632422 
1 1 1   43    1   27 o   6.6764   0.8460   0.5084   0.1092   0.4827   0.1636   0.5291   0.1467   6.4031   1.3228   6.9497   1.0552 -0.5466375 1.692090 
1 1 1   43    1   28 o   7.5674   0.6797   0.6263   0.1012   0.4997   0.1416   0.7582   0.1446   6.7202   1.0536   8.4147   0.8590 -1.694553 1.359341 
1 1 1   43    1   29 o   3.5016   0.9631   0.1245   0.0970   0.1368   0.1378   0.1124   0.1366   3.5865   1.3725   3.4166   1.3515 0.1699412 1.926166 
1 1 1   43    1   30 o   3.2203   0.9563   0.0584   0.1031  -0.0005   0.1313   0.1529   0.1663   2.7073   1.2032   3.7332   1.4868 -1.025957 1.912654 
1 1 1   43    1   31 o   8.5677   0.5547   0.7985   0.0936   0.9317   0.1307   0.6587   0.1339   9.3720   0.6975   7.7634   0.8627 1.608598 1.109402 
1 1 1   43    1   32 o   2.7587   0.8398   0.0114   0.0876  -0.0659   0.1222   0.0930   0.1256   2.3323   1.0844   3.1851   1.2827 -0.8527887 1.679663 
1 1 1   43    1   33 o   4.1542   0.8592   0.2136   0.0796   0.2770   0.1089   0.1409   0.1166   4.8028   1.1480   3.5056   1.2787 1.297179 1.718430 
1 1 1   43    1   34 o   6.2954   0.6524   0.4391   0.0774   0.3104   0.1048   0.5931   0.1147   5.1607   1.0521   7.4300   0.7716 -2.269308 1.304768 
1 1 1   43    1   35 o   3.7795   0.8795   0.1705   0.0782   0.2137   0.1130   0.1308   0.1083   4.1577   1.2545   3.4014   1.2331 0.7562778 1.759086 
1 1 1   43    1   36 o   3.1290   0.8247   0.0940   0.0742   0.1591   0.1018   0.0204   0.1082   3.6505   1.2030   2.6075   1.1284 1.042997 1.649411 
1 1 1   43    1   37 o   3.9409   0.7805   0.1853   0.0639   0.1902   0.0872   0.1796   0.0940   4.0101   1.0679   3.8716   1.1386 0.1384959 1.561040 
1 1 1   43    1   38 o   3.8615   0.6946   0.1658   0.0606   0.0574   0.0830   0.2903   0.0889   2.6465   1.0512   5.0765   0.9081 -2.429974 1.389140 
1 1 1   43    1   39 o   4.3642   0.6614   0.2174   0.0558   0.2169   0.0762   0.2179   0.0820   4.3769   0.9019   4.3515   0.9676 0.2544451E-01 1.322732 
1 1 1   43    1   40 o   2.4864   0.7073   0.0454   0.0538   0.0466   0.0729   0.0439   0.0797   2.4672   0.9837   2.5055   1.0165 -0.3831172E-01 1.414543 
1 1 1   43    1   41 o   2.6874   0.7009   0.0714   0.0501   0.0837   0.0681   0.0569   0.0740   2.8048   0.9815   2.5701   1.0007 0.2346973 1.401736 
1 1 1   43    1   42 o   2.5446   0.6625   0.0514   0.0472   0.0067   0.0637   0.1054   0.0701   2.0277   0.8716   3.0615   0.9981 -1.033854 1.325064 
1 1 1   43    1   43 o   1.9524   0.5998  -0.0037   0.0440  -0.0253   0.0602   0.0211   0.0645   1.7493   0.7942   2.1555   0.8991 -0.4062663 1.199575 
1 1 1   43    1   44 o   2.9613   0.6207   0.0989   0.0395   0.1077   0.0537   0.0885   0.0583   3.0924   0.8446   2.8302   0.9097 0.2622333 1.241306 
1 1 1   43    1   45 o   2.1312   0.5926   0.0306   0.0382   0.0534   0.0532   0.0066   0.0547   2.3630   0.8636   1.8995   0.8118 0.4634628 1.185231 
1 1 1   43    2    0 o   3.2710   1.4871   0.0621   0.3040   0.0621   0.3040   0.0621   0.3040   3.2710   2.1031   3.2710   2.1031 0.000000 0.000000 
1 1 1   43    2    1 o   10.789   0.8958   1.2247   0.1928   1.3406   0.2760   1.1143   0.2694   11.306   1.2206   10.271   1.3114 1.034931 1.791508 
1 1 1   43    2    2 o   5.5629   1.3645   0.3291   0.1859   0.3840   0.2722   0.2811   0.2545   5.8756   1.9670   5.2501   1.8915 0.6254635 2.728917 
1 1 1   43    2    3 o   8.6818   1.2055   0.8382   0.2052   0.9594   0.2944   0.7238   0.2860   9.4216   1.5626   7.9419   1.8361 1.479701 2.411040 
1 1 1   43    2    4 f   4.8186   1.3496   0.1406   0.2023   0.3337   0.2973  -0.0259   0.2760   5.6415   2.0431   3.9958   1.7640 1.645677 2.699289 
1 1 1   43    2    5 o   4.9811   1.3637   0.2186   0.1938   0.1753   0.2933   0.2521   0.2583   4.8677   1.9602   5.0946   1.8963 -0.2268887 2.727375 
1 1 1   43    2    6 o   5.2583   1.3214   0.2727   0.1825   0.1300   0.2585   0.4145   0.2577   4.4873   1.8272   6.0293   1.9093 -1.542075 2.642751 
1 1 1   43    2    7 o   6.1259   1.2978   0.4321   0.1738   0.3526   0.2541   0.5022   0.2384   5.6415   1.9002   6.6103   1.7682 -0.9687471 2.595659 
1 1 1   43    2    8 o   12.552   0.7004   1.6329   0.1757   1.6927   0.2465   1.5713   0.2503   12.797   0.9633   12.307   1.0171 0.4902534 1.400833 
1 1 1   43    2    9 o   8.3479   1.2144   0.7696   0.1912   0.9129   0.3138   0.6850   0.2412   8.8978   1.8259   7.7979   1.6017 1.099934 2.428804 
1 1 1   43    2   10 o   9.4857   0.8827   0.9522   0.1667   0.8369   0.2308   1.0779   0.2410   8.8629   1.3018   10.108   1.1923 -1.245582 1.765314 
1 1 1   43    2   11 o   4.8779   1.2706   0.2374   0.1638   0.2058   0.2279   0.2712   0.2358   4.6782   1.7720   5.0775   1.8215 -0.3992867 2.541243 
1 1 1   43    2   12 o   12.638   0.6706   1.6576   0.1684   1.6602   0.2263   1.6544   0.2523   12.675   0.8926   12.600   1.0010 0.7445335E-01 1.341166 
1 1 1   43    2   13 o   16.210   0.5082   2.6857   0.1646   2.6486   0.2281   2.7261   0.2379   16.098   0.7084   16.322   0.7287 -0.2237186 1.016325 
1 1 1   43    2   14 o   11.871   0.6359   1.4659   0.1502   1.3054   0.2128   1.6253   0.2120   11.196   0.9505   12.545   0.8451 -1.348927 1.271892 
1 1 1   43    2   15 o   12.879   0.5623   1.7091   0.1448   1.7285   0.2038   1.6893   0.2058   12.957   0.7866   12.801   0.8039 0.1559801 1.124686 
1 1 1   43    2   16 o   9.3839   0.7406   0.9291   0.1390   0.9280   0.1973   0.9302   0.1958   9.3760   1.0523   9.3918   1.0424 -0.1585388E-01 1.481186 
1 1 1   43    2   17 o   10.446   0.6612   1.1418   0.1374   0.9940   0.1915   1.2985   0.1972   9.7248   0.9844   11.168   0.8828 -1.443316 1.322301 
1 1 1   43    2   18 o   3.7380   1.0737   0.0702   0.1324   0.1891   0.1873  -0.0488   0.1873   4.3304   1.6142   3.1457   1.4161 1.184780 2.147351 
1 1 1   43    2   19 o   9.7574   0.6639   1.0068   0.1287   0.9062   0.1857   1.0995   0.1784   9.2523   1.0038   10.263   0.8693 -1.010334 1.327883 
1 1 1   43    2   20 o   18.872   0.3585   3.6163   0.1353   3.5328   0.1894   3.7032   0.1933   18.649   0.5079   19.095   0.5062 -0.4455624 0.7170216 
1 1 1   43    2   21 o   12.064   0.5164   1.5038   0.1245   1.5509   0.1796   1.4602   0.1729   12.244   0.7332   11.884   0.7273 0.3599987 1.032728 
1 1 1   43    2   22 o   3.3626   1.0123   0.0413   0.1200   0.0811   0.1707   0.0025   0.1687   3.5615   1.4728   3.1637   1.3891 0.3977649 2.024529 
1 1 1   43    2   23 o   10.840   0.5309   1.2239   0.1150   1.1953   0.1638   1.2518   0.1616   10.707   0.7648   10.973   0.7364 -0.2663393 1.061728 
1 1 1   43    2   24 o   4.7367   0.9755   0.2603   0.1082   0.1119   0.1537   0.4063   0.1525   3.5916   1.4296   5.8818   1.3276 -2.290243 1.950930 
1 1 1   43    2   25 o   3.3933   0.9770   0.0639   0.1083  -0.0255   0.1453   0.1757   0.1625   2.7840   1.2505   4.0025   1.5014 -1.218494 1.953958 
1 1 1   43    2   26 o   4.4136   0.9965   0.2300   0.1026   0.1493   0.1394   0.3252   0.1514   3.7140   1.3911   5.1133   1.4272 -1.399208 1.992980 
1 1 1   43    2   27 o   2.6892   0.8537  -0.0592   0.1023   0.0683   0.1434  -0.1912   0.1459   3.1809   1.3347   2.1975   1.0648 0.9833825 1.707391 
1 1 1   43    2   28 o   10.385   0.4547   1.1307   0.0944   1.0784   0.1305   1.1881   0.1366   10.133   0.6438   10.637   0.6423 -0.5040045 0.9094206 
1 1 1   43    2   29 o   6.5533   0.7455   0.5143   0.0897   0.6817   0.1237   0.3282   0.1304   7.9625   0.7768   5.1441   1.2726 2.818419 1.490962 
1 1 1   43    2   30 o   5.9410   0.7720   0.4096   0.0881   0.4096   0.1147   0.4095   0.1375   6.0716   0.9442   5.8104   1.2217 0.2612767 1.544052 
1 1 1   43    2   31 o   3.7606   0.8907   0.1704   0.0788   0.1574   0.1080   0.1851   0.1152   3.6355   1.2390   3.8856   1.2798 -0.2501438 1.781335 
1 1 1   43    2   32 o   6.2364   0.5831   0.4201   0.0726   0.3915   0.0989   0.4535   0.1069   6.0083   0.8227   6.4645   0.8266 -0.4561601 1.166232 
1 1 1   43    2   33 f   2.6939   0.8068   0.0324   0.0763  -0.0020   0.1067   0.0684   0.1091   2.4681   1.0922   2.9197   1.1876 -0.4516106 1.613514 
1 1 1   43    2   34 o   3.2749   0.8342   0.1159   0.0727   0.1629   0.0998   0.0627   0.1062   3.6886   1.1900   2.8613   1.1693 0.8273261 1.668353 
1 1 1   43    2   35 o   3.3448   0.8035   0.1039   0.0719   0.0088   0.0966   0.2225   0.1079   2.4274   1.0584   4.2622   1.2093 -1.834880 1.607012 
1 1 1   43    2   36 o   3.2960   0.8311   0.1215   0.0697   0.1411   0.0969   0.1007   0.1002   3.4745   1.1739   3.1175   1.1768 0.3570094 1.662135 
1 1 1   43    2   37 o   2.8296   0.7923   0.0698   0.0664   0.0656   0.0932   0.0742   0.0947   2.7906   1.1124   2.8686   1.1285 -0.7803178E-01 1.584626 
1 1 1   43    2   38 o   2.5154   0.7294   0.0409   0.0588   0.0314   0.0837   0.0501   0.0826   2.4481   1.0230   2.5826   1.0402 -0.1344938 1.458898 
1 1 1   43    2   39 o   2.6872   0.7204   0.0682   0.0533   0.0708   0.0744   0.0655   0.0765   2.7060   1.0155   2.6683   1.0222 0.3763223E-01 1.440862 
1 1 1   43    2   40 o   3.3163   0.6806   0.1265   0.0477   0.1297   0.0647   0.1226   0.0706   3.3656   0.9311   3.2671   0.9929 0.9845233E-01 1.361160 
1 1 1   43    2   41 o   3.3958   0.6345   0.1305   0.0439   0.1122   0.0602   0.1513   0.0642   3.1433   0.9076   3.6483   0.8870 -0.5049884 1.269069 
1 1 1   43    2   42 o   2.1154   0.6247   0.0192   0.0438   0.0148   0.0583   0.0249   0.0663   2.0220   0.8499   2.2089   0.9158 -0.1868579 1.249358 
1 1 1   43    2   43 o   1.9359   0.5680  -0.0155   0.0413  -0.0828   0.0570   0.0589   0.0599   1.3917   0.6727   2.4802   0.9155 -1.088546 1.136075 
1 1 1   43    3    0 f   4.9322   1.6700   0.3944   0.2659   0.3944   0.2659   0.3944   0.2659   4.9322   2.3617   4.9322   2.3617 0.000000 0.000000 
1 1 1   43    3    1 o   7.5620   1.2570   0.6657   0.1870   0.6734   0.2705   0.6587   0.2587   7.5880   1.8060   7.5360   1.7487 0.5193090E-01 2.513917 
1 1 1   43    3    2 o   4.8681   1.3331   0.2181   0.1849   0.2104   0.2703   0.2248   0.2534   4.8645   1.9082   4.8716   1.8620 -0.7146835E-02 2.666123 
1 1 1   43    3    3 o   3.5649   1.1543  -0.1233   0.1852  -0.0586   0.2713  -0.1797   0.2534   3.8065   1.7095   3.3234   1.5514 0.4831409 2.308513 
1 1 1   43    3    4 o   9.3276   0.8570   0.9237   0.1598   0.9023   0.2273   0.9446   0.2247   9.2110   1.2338   9.4442   1.1896 -0.2331915 1.713915 
1 1 1   43    3    5 o   9.0511   0.8804   0.8731   0.1594   0.8660   0.2258   0.8802   0.2249   9.0108   1.2531   9.0915   1.2370 -0.8069038E-01 1.760839 
1 1 1   43    3    6 o   4.0710   1.1842   0.0986   0.1553   0.0776   0.2142   0.1219   0.2256   3.9329   1.6395   4.2092   1.7094 -0.2763278 2.368492 
1 1 1   43    3    7 o   8.3311   0.9820   0.7651   0.1590   0.7077   0.2310   0.8168   0.2191   7.9233   1.5118   8.7390   1.2538 -0.8157611 1.964056 
1 1 1   43    3    8 o   11.955   0.6811   1.4887   0.1628   1.5076   0.2344   1.4712   0.2262   12.022   0.9748   11.888   0.9515 0.1344538 1.362228 
1 1 1   43    3    9 o   8.6090   0.9004   0.7982   0.1545   0.7289   0.2184   0.8678   0.2187   8.2062   1.3306   9.0119   1.2135 -0.8056459 1.800830 
1 1 1   43    3   10 o   7.7665   1.0677   0.6842   0.1589   0.6952   0.2386   0.6755   0.2130   7.7757   1.5895   7.7574   1.4261 0.1825762E-01 2.135451 
1 1 1   43    3   11 o   3.7612   1.1306   0.0504   0.1492   0.0116   0.2131   0.0877   0.2089   3.6073   1.5726   3.9150   1.6247 -0.3076663 2.261141 
1 1 1   43    3   12 o   6.8823   1.1052   0.5526   0.1502   0.6842   0.2133   0.4234   0.2114   7.7888   1.4223   5.9758   1.6920 1.812963 2.210359 
1 1 1   43    3   13 o   8.8685   0.8364   0.8416   0.1467   0.8228   0.1928   0.8673   0.2260   8.7951   1.0960   8.9420   1.2637 -0.1468897 1.672775 
1 1 1   43    3   14 f   5.6047   1.1561   0.3717   0.1381   0.3320   0.1949   0.4117   0.1956   5.3116   1.6570   5.8979   1.6125 -0.5863352 2.312118 
1 1 1   43    3   15 o   9.0029   0.7525   0.8629   0.1347   0.7503   0.1875   0.9831   0.1937   8.3659   1.1207   9.6400   1.0045 -1.274120 1.505044 
1 1 1   43    3   16 o   7.7398   0.8880   0.6622   0.1331   0.5594   0.1851   0.7722   0.1916   7.0095   1.3695   8.4701   1.1308 -1.460584 1.775990 
1 1 1   43    3   17 o   10.955   0.5859   1.2519   0.1281   1.3602   0.1823   1.1463   0.1799   11.440   0.7968   10.469   0.8593 0.9702806 1.171884 
1 1 1   43    3   18 o   8.9101   0.7127   0.8440   0.1267   0.7659   0.1750   0.9299   0.1836   8.4640   1.0338   9.3563   0.9813 -0.8922720 1.425326 
1 1 1   43    3   19 o   7.2090   0.9294   0.5991   0.1277   0.6575   0.1683   0.5200   0.1960   7.8060   1.0781   6.6120   1.5141 1.193968 1.858734 
1 1 1   43    3   20 o   12.923   0.4717   1.7261   0.1216   1.7640   0.1677   1.6840   0.1767   13.089   0.6405   12.757   0.6926 0.3315344 0.9433627 
1 1 1   43    3   21 f   6.1793   0.9444   0.4437   0.1135   0.3677   0.1545   0.5328   0.1673   5.5559   1.3920   6.8026   1.2766 -1.246627 1.888735 
1 1 1   43    3   22 o   3.1529   0.9150  -0.0129   0.1095   0.1828   0.1520  -0.2243   0.1579   4.0372   1.4610   2.2685   1.1019 1.768764 1.829973 
1 1 1   43    3   23 o   9.3539   0.5735   0.9394   0.1053   1.1272   0.1481   0.7476   0.1497   10.371   0.7140   8.3364   0.8977 2.034973 1.146989 
1 1 1   43    3   24 o   6.9949   0.7233   0.5421   0.1011   0.5418   0.1402   0.5424   0.1459   7.0079   1.0002   6.9820   1.0450 0.2592421E-01 1.446514 
1 1 1   43    3   25 o   3.9530   0.9855   0.1891   0.0972   0.2017   0.1351   0.1755   0.1400   4.0532   1.3858   3.8528   1.4016 0.2004542 1.970998 
1 1 1   43    3   26 o   3.5474   0.9640   0.1399   0.0964   0.1344   0.1363   0.1455   0.1364   3.5080   1.3593   3.5867   1.3674 -0.7862711E-01 1.928042 
1 1 1   43    3   27 o   5.1227   0.8705   0.3247   0.0896   0.4011   0.1260   0.2465   0.1274   5.8323   1.1204   4.4131   1.3325 1.419216 1.740932 
1 1 1   43    3   28 o   3.1254   0.8768   0.0816   0.0848   0.1460   0.1211   0.0196   0.1187   3.5559   1.3024   2.6948   1.1742 0.8611634 1.753567 
1 1 1   43    3   29 o   3.1321   0.8537   0.0809   0.0798   0.0089   0.1082   0.1667   0.1181   2.5427   1.1143   3.7215   1.2938 -1.178831 1.707483 
1 1 1   43    3   30 o   5.5856   0.6841   0.3534   0.0742   0.3725   0.1017   0.3317   0.1086   5.8329   0.8717   5.3384   1.0544 0.4944916 1.368123 
1 1 1   43    3   31 f   3.3851   0.8760   0.1290   0.0777   0.1435   0.1020   0.1090   0.1198   3.5025   1.2038   3.2676   1.2729 0.2349045 1.752003 
1 1 1   43    3   32 o   4.2664   0.8070   0.2197   0.0710   0.2555   0.0999   0.1832   0.1009   4.6440   1.0927   3.8888   1.1878 0.7552011 1.613959 
1 1 1   43    3   33 o   4.5172   0.7570   0.2419   0.0675   0.2633   0.0933   0.2184   0.0978   4.7677   1.0097   4.2667   1.1282 0.5010438 1.514028 
1 1 1   43    3   34 o   5.4946   0.6159   0.3353   0.0657   0.3581   0.0904   0.3099   0.0956   5.7672   0.7835   5.2221   0.9506 0.5450377 1.231842 
1 1 1   43    3   35 o   2.9371   0.7668   0.0816   0.0634   0.1352   0.0874   0.0220   0.0921   3.4085   1.1145   2.4657   1.0535 0.9428153 1.533572 
1 1 1   43    3   36 o   2.2277   0.6950  -0.0054   0.0608   0.0107   0.0840  -0.0232   0.0882   2.3049   0.9958   2.1505   0.9698 0.1544516 1.390005 
1 1 1   43    3   37 o   2.6818   0.7166   0.0459   0.0607   0.1287   0.0829  -0.0494   0.0889   3.3377   1.0857   2.0259   0.9354 1.311713 1.433107 
1 1 1   43    3   38 o   2.2568   0.6864   0.0079   0.0569   0.0356   0.0792  -0.0216   0.0817   2.4361   1.0049   2.0775   0.9352 0.3585525 1.372727 
1 1 1   43    3   39 o   5.3524   0.4375   0.2998   0.0467   0.3056   0.0688   0.2948   0.0637   5.3929   0.6376   5.3120   0.5992 0.8088684E-01 0.8749472 
1 1 1   43    3   40 o   4.1243   0.5419   0.1837   0.0429   0.1060   0.0575   0.2819   0.0646   3.0629   0.8871   5.1857   0.6226 -2.122763 1.083797 
1 1 1   43    3   41 o   3.4906   0.5831   0.1338   0.0406   0.0960   0.0543   0.1814   0.0609   2.9283   0.8672   4.0529   0.7796 -1.124654 1.166142 
1 1 1   43    3   42 o   3.1571   0.5986   0.1110   0.0384   0.0984   0.0513   0.1272   0.0580   2.9624   0.8322   3.3519   0.8607 -0.3895218 1.197219 
1 1 1   43    4    0 o   3.7876   1.5172   0.2299   0.2473   0.2299   0.2473   0.2299   0.2473   3.7876   2.1456   3.7876   2.1456 0.000000 0.000000 
1 1 1   43    4    1 o   12.440   0.7207   1.6238   0.1784   1.4104   0.2459   1.8606   0.2591   11.552   1.0645   13.328   0.9719 -1.776031 1.441436 
1 1 1   43    4    2 f   10.717   0.7653   1.1993   0.1629   1.0666   0.2155   1.3760   0.2486   10.040   1.0733   11.393   1.0912 -1.353268 1.530532 
1 1 1   43    4    3 o   3.3617   1.0739  -0.0805   0.1555  -0.1672   0.2127   0.0188   0.2278   2.9920   1.4030   3.7313   1.6262 -0.7392838 2.147822 
1 1 1   43    4    4 o   10.383   0.7361   1.1444   0.1516   0.9990   0.2164   1.2847   0.2125   9.6895   1.1168   11.076   0.9592 -1.386298 1.472185 
1 1 1   43    4    5 o   5.0637   1.1930   0.2799   0.1493   0.1466   0.2092   0.4183   0.2131   4.1983   1.6688   5.9292   1.7053 -1.730947 2.386004 
1 1 1   43    4    6 o   6.8194   1.0156   0.5274   0.1369   0.4166   0.1929   0.6398   0.1943   5.9583   1.5892   7.6804   1.2650 -1.722115 2.031255 
1 1 1   43    4    7 o   7.9556   0.8888   0.6948   0.1373   0.7816   0.1955   0.6102   0.1929   8.5452   1.1438   7.3660   1.3607 1.179180 1.777577 
1 1 1   43    4    8 o   5.7700   1.1356   0.3920   0.1364   0.4438   0.1962   0.3435   0.1897   6.1369   1.5873   5.4031   1.6244 0.7338214 2.271184 
1 1 1   43    4    9 o   4.8117   1.1691   0.2599   0.1416   0.3436   0.1891   0.1531   0.2135   5.3956   1.6219   4.2278   1.6842 1.167779 2.338165 
1 1 1   43    4   10 o   4.3416   1.1986   0.1747   0.1518   0.1284   0.2202   0.2167   0.2095   4.1263   1.6843   4.5568   1.7058 -0.4305668 2.397201 
1 1 1   43    4   11 o   4.0252   1.1317   0.1117   0.1382   0.0230   0.1810   0.2358   0.2141   3.3788   1.4609   4.6717   1.7289 -1.292927 2.263437 
1 1 1   43    4   12 o   4.6403   1.1435   0.2329   0.1320   0.1611   0.1778   0.3210   0.1970   4.0879   1.5604   5.1928   1.6720 -1.104919 2.287029 
1 1 1   43    4   13 o   8.6972   0.8286   0.8269   0.1423   0.8643   0.1900   0.7792   0.2146   8.9867   1.0570   8.4078   1.2764 0.5789766 1.657220 
1 1 1   43    4   14 o   12.264   0.5635   1.5686   0.1372   1.5906   0.1842   1.5413   0.2056   12.392   0.7434   12.136   0.8471 0.2561197 1.127024 
1 1 1   43    4   15 o   6.6017   0.9699   0.4924   0.1279   0.2827   0.1717   0.7540   0.1918   4.8846   1.5600   8.3188   1.1529 -3.434231 1.939768 
1 1 1   43    4   16 o   4.2474   1.0907   0.1933   0.1227   0.2565   0.1700   0.1246   0.1771   4.6702   1.5546   3.8245   1.5303 0.8457277 2.181363 
1 1 1   43    4   17 o   7.1200   0.8683   0.5689   0.1211   0.5441   0.1674   0.5962   0.1755   6.9023   1.2590   7.3376   1.1962 -0.4352832 1.736642 
1 1 1   43    4   18 o   7.5784   0.7852   0.6309   0.1188   0.5855   0.1660   0.6785   0.1702   7.2809   1.1400   7.8759   1.0802 -0.5950480 1.570465 
1 1 1   43    4   19 o   4.2622   1.0515   0.2112   0.1098   0.1896   0.1467   0.2388   0.1657   4.0702   1.4390   4.4542   1.5337 -0.3840594 2.103064 
1 1 1   43    4   20 o   3.5842   1.0029   0.1103   0.1086   0.0476   0.1476   0.1842   0.1603   3.1389   1.3371   4.0295   1.4953 -0.8905587 2.005897 
1 1 1   43    4   21 o   13.076   0.4059   1.7701   0.1060   1.8707   0.1489   1.6669   0.1508   13.468   0.5529   12.684   0.5944 0.7843742 0.8117456 
1 1 1   43    4   22 o   2.9812   0.9154   0.0302   0.1021   0.0536   0.1402   0.0036   0.1490   3.0719   1.3055   2.8905   1.2835 0.1814294 1.830809 
1 1 1   43    4   23 o   13.507   0.3989   1.8843   0.1074   1.7538   0.1453   2.0417   0.1596   12.999   0.5590   14.016   0.5692 -1.016962 0.7977952 
1 1 1   43    4   24 o   4.5582   0.9491   0.2635   0.0988   0.3695   0.1389   0.1550   0.1405   5.4523   1.2922   3.6642   1.3903 1.788066 1.898113 
1 1 1   43    4   25 o   3.4298   0.9653   0.1180   0.0991   0.1465   0.1478   0.0947   0.1336   3.6234   1.4133   3.2361   1.3152 0.3873832 1.930526 
1 1 1   43    4   26 o   2.8201   0.8524   0.0359   0.0858   0.0677   0.1233   0.0062   0.1194   3.0098   1.2486   2.6305   1.1608 0.3792939 1.704851 
1 1 1   43    4   27 o   6.3329   0.6155   0.4389   0.0779   0.4174   0.1094   0.4610   0.1109   6.1650   0.8876   6.5008   0.8529 -0.3358173 1.230972 
1 1 1   43    4   28 f   2.4877   0.7848  -0.0230   0.0824   0.0397   0.1145  -0.0903   0.1186   2.7744   1.1795   2.2010   1.0355 0.5734084 1.569538 
1 1 1   43    4   29 o   3.0603   0.8324   0.0747   0.0768  -0.0017   0.1058   0.1598   0.1117   2.4617   1.0888   3.6589   1.2595 -1.197247 1.664886 
1 1 1   43    4   30 f   3.4593   0.8327   0.1306   0.0736   0.0591   0.1026   0.2061   0.1054   2.8105   1.1491   4.1081   1.2055 -1.297641 1.665441 
1 1 1   43    4   31 o   2.7387   0.7885   0.0458   0.0704  -0.0056   0.0984   0.0999   0.1009   2.3635   1.0470   3.1139   1.1791 -0.7503462 1.576915 
1 1 1   43    4   32 o   3.3331   0.8103   0.1268   0.0654   0.1185   0.0898   0.1360   0.0953   3.2424   1.1280   3.4237   1.1637 -0.1812708 1.620646 
1 1 1   43    4   33 o   1.8787   0.6343  -0.1024   0.0668  -0.1132   0.0921  -0.0904   0.0969   1.8063   0.8690   1.9512   0.9243 -0.1448352 1.268697 
1 1 1   43    4   34 o   3.9355   0.7124   0.1793   0.0567   0.1466   0.0779   0.2162   0.0828   3.5438   1.0346   4.3272   0.9796 -0.7834177 1.424842 
1 1 1   43    4   35 o   3.4986   0.7150   0.1395   0.0543   0.0979   0.0744   0.1869   0.0794   2.9876   1.0279   4.0096   0.9941 -1.021984 1.430020 
1 1 1   43    4   36 o   2.2094   0.6859  -0.0014   0.0580  -0.0058   0.0787   0.0037   0.0859   2.1373   0.9431   2.2816   0.9964 -0.1442835 1.371899 
1 1 1   43    4   37 o   2.3610   0.6841   0.0286   0.0540   0.0652   0.0706  -0.0232   0.0840   2.6247   0.9884   2.0973   0.9459 0.5273621 1.368111 
1 1 1   43    4   38 o   2.1151   0.6388  -0.0028   0.0490  -0.0410   0.0648   0.0483   0.0749   1.7289   0.7984   2.5013   0.9974 -0.7723206 1.277574 
1 1 1   43    4   39 o   2.5772   0.6780   0.0608   0.0482   0.0892   0.0668   0.0300   0.0696   2.8640   0.9743   2.2904   0.9430 0.5736215 1.355918 
1 1 1   43    4   40 o   2.7004   0.6706   0.0716   0.0465   0.0370   0.0643   0.1094   0.0674   2.2956   0.9208   3.1052   0.9752 -0.8096120 1.341209 
1 1 1   43    5    0 o   11.481   0.6262   1.3720   0.2010   1.3720   0.2010   1.3720   0.2010   11.481   0.8856   11.481   0.8856 0.000000 0.000000 
1 1 1   43    5    1 o   9.1141   0.7803   0.8922   0.1420   0.8999   0.1964   0.8838   0.2057   9.1739   1.0702   9.0544   1.1358 0.1195278 1.560590 
1 1 1   43    5    2 o   4.2069   1.1561   0.1544   0.1448   0.0552   0.2075   0.2485   0.2022   3.7001   1.5809   4.7137   1.6873 -1.013608 2.312240 
1 1 1   43    5    3 o   3.9294   1.1406   0.0928   0.1485  -0.0078   0.2098   0.1937   0.2102   3.4564   1.5303   4.4024   1.6918 -0.9459815 2.281221 
1 1 1   43    5    4 o   7.7123   0.9601   0.6700   0.1447   0.6321   0.2057   0.7070   0.2037   7.4045   1.4403   8.0201   1.2698 -0.6156087 1.920120 
1 1 1   43    5    5 o   4.2440   1.1485   0.1486   0.1465   0.2979   0.2069  -0.0018   0.2076   5.0282   1.7147   3.4598   1.5283 1.568341 2.296899 
1 1 1   43    5    6 f   9.5705   0.7718   0.9841   0.1476   0.9701   0.2044   0.9994   0.2134   9.5095   1.0747   9.6315   1.1080 -0.1219540 1.543575 
1 1 1   43    5    7 o   4.6731   1.2051   0.2412   0.1486   0.1767   0.2136   0.3017   0.2068   4.3055   1.6943   5.0407   1.7143 -0.7352462 2.410266 
1 1 1   43    5    8 o   3.7147   1.0504   0.0690   0.1296   0.2219   0.1829  -0.0850   0.1835   4.4748   1.6045   2.9546   1.3559 1.520190 2.100744 
1 1 1   43    5    9 o   3.3782   1.0379   0.0160   0.1319  -0.0392   0.1858   0.0720   0.1873   3.1330   1.4105   3.6234   1.5229 -0.4904151 2.075770 
1 1 1   43    5   10 o   3.2905   1.0245   0.0019   0.1314   0.0294   0.1798  -0.0297   0.1926   3.3653   1.4554   3.2158   1.4422 0.1495414 2.048973 
1 1 1   43    5   11 o   4.1363   1.1138   0.1691   0.1293   0.2282   0.1872   0.1152   0.1788   4.4936   1.6220   3.7790   1.5269 0.7146640 2.227622 
1 1 1   43    5   12 o   9.3818   0.6531   0.9347   0.1225   0.8858   0.1708   0.9865   0.1757   9.1217   0.9362   9.6418   0.9110 -0.5201283 1.306295 
1 1 1   43    5   13 o   3.4415   1.0170   0.0612   0.1198  -0.0098   0.1701   0.1310   0.1687   3.0913   1.3722   3.7918   1.5013 -0.7005303 2.033945 
1 1 1   43    5   14 o   6.1726   1.0161   0.4634   0.1231   0.5058   0.1657   0.4111   0.1839   6.5919   1.3030   5.7534   1.5595 0.8384538 2.032211 
1 1 1   43    5   15 o   4.2960   1.0505   0.2171   0.1105   0.2468   0.1569   0.1878   0.1556   4.5155   1.4933   4.0765   1.4780 0.4390726 2.101100 
1 1 1   43    5   16 o   3.9227   1.0262   0.1682   0.1082   0.1222   0.1531   0.2143   0.1531   3.6057   1.4293   4.2398   1.4728 -0.6341877 2.052336 
1 1 1   43    5   17 o   7.1180   0.7704   0.5702   0.1062   0.6637   0.1530   0.4835   0.1474   7.7833   0.9830   6.4527   1.1865 1.330604 1.540829 
1 1 1   43    5   18 o   3.3800   0.9709   0.0991   0.1029   0.0987   0.1480   0.0994   0.1430   3.3914   1.3822   3.3686   1.3637 0.2271533E-01 1.941731 
1 1 1   43    5   19 o   7.0633   0.7865   0.5815   0.1056   0.4627   0.1521   0.6922   0.1468   6.1843   1.2731   7.9422   0.9239 -1.757932 1.572988 
1 1 1   43    5   20 o   2.8141   0.8861   0.0017   0.1010   0.0314   0.1439  -0.0270   0.1418   2.9544   1.2901   2.6738   1.2151 0.2805450 1.772262 
1 1 1   43    5   21 o   3.3145   0.9133   0.0765   0.0990  -0.0661   0.1410   0.2153   0.1390   2.5110   1.1664   4.1180   1.4057 -1.606924 1.826591 
1 1 1   43    5   22 o   2.8234   0.8763   0.0188   0.0952   0.0338   0.1373   0.0050   0.1322   2.9139   1.2662   2.7328   1.2118 0.1811836 1.752630 
1 1 1   43    5   23 o   4.3934   0.9251   0.2419   0.0889   0.2941   0.1268   0.1914   0.1246   4.8532   1.2853   3.9336   1.3308 0.9196398 1.850184 
1 1 1   43    5   24 o   2.8138   0.8336   0.0069   0.0885  -0.1286   0.1275   0.1329   0.1230   2.1689   1.0384   3.4587   1.3043 -1.289813 1.667160 
1 1 1   43    5   25 o   2.9228   0.8449   0.0538   0.0822   0.1219   0.1154  -0.0163   0.1171   3.3496   1.2635   2.4960   1.1220 0.8535459 1.689732 
1 1 1   43    5   26 o   2.8823   0.8285   0.0624   0.0765   0.0981   0.1050   0.0219   0.1118   3.1164   1.1963   2.6482   1.1466 0.4682779 1.657027 
1 1 1   43    5   27 o   2.7238   0.8331   0.0227   0.0847   0.0605   0.1117  -0.0285   0.1301   2.8858   1.1921   2.5619   1.1642 0.3238537 1.666262 
1 1 1   43    5   28 o   3.8511   0.8521   0.1793   0.0757   0.2321   0.1049   0.1217   0.1094   4.3736   1.1741   3.3285   1.2353 1.045047 1.704209 
1 1 1   43    5   29 o   4.6320   0.8330   0.2606   0.0773   0.2546   0.1143   0.2657   0.1049   4.5490   1.2278   4.7151   1.1261 -0.1661158 1.666000 
1 1 1   43    5   30 o   2.9989   0.8080   0.0881   0.0684   0.1139   0.0936   0.0584   0.1004   3.2090   1.1478   2.7888   1.1377 0.4201546 1.616062 
1 1 1   43    5   31 o   2.8539   0.8007   0.0710   0.0679   0.0693   0.0941   0.0729   0.0981   2.8266   1.1208   2.8812   1.1437 -0.5462909E-01 1.601330 
1 1 1   43    5   32 o   2.3121   0.7233  -0.0081   0.0671   0.0218   0.0882  -0.0489   0.1032   2.4249   1.0333   2.1994   1.0125 0.2255566 1.446694 
1 1 1   43    5   33 o   2.0849   0.6726  -0.0355   0.0623  -0.0291   0.0862  -0.0425   0.0902   2.0934   0.9503   2.0764   0.9521 0.1694059E-01 1.345143 
1 1 1   43    5   34 o   2.4484   0.7178   0.0338   0.0575   0.0427   0.0848   0.0261   0.0783   2.5441   1.0430   2.3527   0.9866 0.1913934 1.435642 
1 1 1   43    5   35 o   4.0479   0.6429   0.1884   0.0505   0.2014   0.0670   0.1713   0.0769   4.2581   0.8152   3.8378   0.9942 0.4203165 1.285722 
1 1 1   43    5   36 o   1.8623   0.5946  -0.0389   0.0496   0.0130   0.0690  -0.0944   0.0713   2.1443   0.9136   1.5803   0.7613 0.5639509 1.189259 
1 1 1   43    5   37 o   2.4808   0.6809   0.0501   0.0501   0.0765   0.0654   0.0127   0.0779   2.7118   0.9606   2.2497   0.9652 0.4621131 1.361739 
1 1 1   43    5   38 o   2.1889   0.6425   0.0186   0.0472   0.0486   0.0680  -0.0095   0.0657   2.4398   0.9571   1.9380   0.8574 0.5018060 1.285011 
1 1 1   43    5   39 o   2.5725   0.6569   0.0662   0.0432   0.0663   0.0578   0.0661   0.0651   2.5498   0.9030   2.5952   0.9542 -0.4545641E-01 1.313745 
1 1 1   43    6    0 o   3.2604   1.2840   0.1741   0.1733   0.1741   0.1733   0.1741   0.1733   3.2604   1.8158   3.2604   1.8158 0.000000 0.000000 
1 1 1   43    6    1 o   8.3452   0.7486   0.7541   0.1246   0.6913   0.1753   0.8183   0.1772   7.9683   1.0999   8.7222   1.0156 -0.7538452 1.497101 
1 1 1   43    6    2 o   4.3910   1.1079   0.2181   0.1234   0.2476   0.1747   0.1888   0.1742   4.5918   1.5757   4.1902   1.5578 0.4016323 2.215792 
1 1 1   43    6    3 o   4.2530   1.1034   0.1948   0.1242   0.1442   0.1717   0.2504   0.1800   3.8952   1.5224   4.6109   1.5975 -0.7156963 2.206739 
1 1 1   43    6    4 o   6.1475   1.0368   0.4500   0.1262   0.5316   0.1852   0.3792   0.1724   6.7042   1.4241   5.5907   1.5074 1.113449 2.073655 
1 1 1   43    6    5 o   3.7438   1.0724   0.1066   0.1264   0.1739   0.1857   0.0486   0.1724   4.1152   1.5884   3.3725   1.4411 0.7426815 2.144716 
1 1 1   43    6    6 o   3.8015   1.0863   0.1158   0.1324   0.0162   0.2032   0.1892   0.1744   3.4333   1.5150   4.1698   1.5572 -0.7365520 2.172520 
1 1 1   43    6    7 o   4.5166   1.1137   0.2391   0.1265   0.1694   0.1804   0.3065   0.1774   4.0514   1.5651   4.9818   1.5847 -0.9304070 2.227327 
1 1 1   43    6    8 o   10.389   0.6059   1.1467   0.1254   1.2681   0.1782   1.0279   0.1764   10.963   0.8129   9.8142   0.8987 1.149275 1.211780 
1 1 1   43    6    9 o   9.0434   0.6895   0.8842   0.1247   0.8526   0.1739   0.9177   0.1788   8.8738   0.9797   9.2129   0.9705 -0.3391247 1.379017 
1 1 1   43    6   10 o   8.5884   0.6854   0.8062   0.1161   0.6695   0.1653   0.9391   0.1630   7.7986   1.0601   9.3782   0.8693 -1.579631 1.370896 
1 1 1   43    6   11 o   3.1202   0.9401   0.0239   0.1081  -0.0738   0.1539   0.1193   0.1520   2.6611   1.2293   3.5792   1.4226 -0.9181256 1.880151 
1 1 1   43    6   12 o   3.6405   0.9650   0.1059   0.1073  -0.0421   0.1514   0.2549   0.1520   2.7496   1.2512   4.5315   1.4694 -1.781835 1.929954 
1 1 1   43    6   13 o   2.9504   0.9166   0.0101   0.1052   0.0525   0.1484  -0.0328   0.1493   3.1444   1.3400   2.7564   1.2511 0.3879180 1.833251 
1 1 1   43    6   14 o   4.1474   1.0079   0.2114   0.1014   0.1972   0.1454   0.2250   0.1416   4.0382   1.4321   4.2566   1.4187 -0.2184367 2.015807 
1 1 1   43    6   15 o   2.8853   0.9027   0.0077   0.1035   0.0419   0.1450  -0.0278   0.1478   3.0333   1.3093   2.7372   1.2430 0.2960992 1.805370 
1 1 1   43    6   16 o   5.6892   0.8554   0.3889   0.0964   0.4753   0.1375   0.3054   0.1353   6.4620   1.0642   4.9165   1.3396 1.545496 1.710871 
1 1 1   43    6   17 o   3.0078   0.9063   0.0536   0.0960   0.0549   0.1359   0.0524   0.1356   3.0155   1.2836   3.0001   1.2799 0.1532960E-01 1.812684 
1 1 1   43    6   18 o   5.4734   0.8458   0.3619   0.0900   0.3733   0.1289   0.3510   0.1257   5.5615   1.1937   5.3853   1.1986 0.1761804 1.691593 
1 1 1   43    6   19 o   4.0313   0.9368   0.2020   0.0882   0.1699   0.1245   0.2344   0.1251   3.7518   1.3259   4.3109   1.3239 -0.5590808 1.873698 
1 1 1   43    6   20 o   4.1963   0.9114   0.2197   0.0838   0.2207   0.1179   0.2187   0.1192   4.2072   1.2840   4.1854   1.2937 0.2171040E-01 1.822723 
1 1 1   43    6   21 o   3.4747   0.8976   0.1375   0.0813   0.1322   0.1129   0.1432   0.1171   3.4244   1.2572   3.5249   1.2815 -0.1004915 1.795281 
1 1 1   43    6   22 o   6.3395   0.6052   0.4398   0.0764   0.4808   0.1075   0.3980   0.1085   6.6687   0.8061   6.0104   0.9030 0.6582513 1.210454 
1 1 1   43    6   23 o   4.5507   0.8021   0.2481   0.0745   0.1764   0.1036   0.3251   0.1073   3.8162   1.2109   5.2852   1.0522 -1.469038 1.604199 
1 1 1   43    6   24 o   2.5772   0.7939   0.0038   0.0781   0.0569   0.1148  -0.0421   0.1067   2.8848   1.2013   2.2696   1.0383 0.6151981 1.587801 
1 1 1   43    6   25 f   2.6466   0.7970   0.0262   0.0756   0.0649   0.1066  -0.0130   0.1071   2.8791   1.1730   2.4140   1.0794 0.4650617 1.594045 
1 1 1   43    6   26 o   2.5138   0.7758   0.0083   0.0744   0.0349   0.1025  -0.0213   0.1080   2.6459   1.1201   2.3817   1.0737 0.2642350 1.551554 
1 1 1   43    6   27 o   3.2481   0.8504   0.1013   0.0789   0.1816   0.1113   0.0200   0.1120   3.8572   1.2576   2.6391   1.1451 1.218122 1.700883 
1 1 1   43    6   28 o   5.2867   0.6977   0.3251   0.0707   0.4078   0.0982   0.2359   0.1020   6.1462   0.7991   4.4272   1.1438 1.718972 1.395322 
1 1 1   43    6   29 o   2.0431   0.6854  -0.0996   0.0754  -0.0680   0.1073  -0.1305   0.1061   2.1633   1.0098   1.9229   0.9270 0.2403489 1.370722 
1 1 1   43    6   30 o   2.2886   0.7162  -0.0097   0.0657   0.0173   0.0916  -0.0383   0.0944   2.4294   1.0446   2.1477   0.9801 0.2816112 1.432468 
1 1 1   43    6   31 o   2.1681   0.6938  -0.0275   0.0644  -0.0343   0.0874  -0.0194   0.0954   2.0823   0.9484   2.2539   1.0128 -0.1716237 1.387517 
1 1 1   43    6   32 f   2.7482   0.7500   0.0688   0.0585   0.0561   0.0823   0.0818   0.0832   2.6312   1.0466   2.8652   1.0746 -0.2339928 1.500003 
1 1 1   43    6   33 o   4.2067   0.6350   0.2042   0.0531   0.2675   0.0735   0.1348   0.0769   5.0067   0.7338   3.4068   1.0365 1.599888 1.269948 
1 1 1   43    6   34 o   3.4570   0.7070   0.1372   0.0519   0.1145   0.0711   0.1633   0.0760   3.1685   1.0028   3.7455   0.9969 -0.5769763 1.413984 
1 1 1   43    6   35 o   2.8417   0.6763   0.0877   0.0460   0.1043   0.0638   0.0697   0.0665   3.0395   0.9475   2.6439   0.9652 0.3956602 1.352588 
1 1 1   43    6   36 o   1.8730   0.5817  -0.0127   0.0435   0.0200   0.0598  -0.0494   0.0634   2.0868   0.8678   1.6592   0.7751 0.4275590 1.163497 
1 1 1   43    6   37 o   1.8656   0.5784  -0.0073   0.0421   0.0119   0.0568  -0.0307   0.0627   1.9746   0.8346   1.7566   0.8009 0.2179800 1.156786 
1 1 1   43    7    0 o   2.5964   1.1274   0.0891   0.1561   0.0891   0.1561   0.0891   0.1561   2.5964   1.5944   2.5964   1.5944 0.000000 0.000000 
1 1 1   43    7    1 o   3.0761   0.9506   0.0242   0.1107   0.0170   0.1554   0.0315   0.1577   3.0347   1.3327   3.1176   1.3558 -0.8289742E-01 1.901178 
1 1 1   43    7    2 o   4.9796   1.0216   0.3102   0.1082   0.2761   0.1526   0.3447   0.1534   4.6954   1.4664   5.2639   1.4229 -0.5685344 2.043248 
1 1 1   43    7    3 o   9.4834   0.5760   0.9590   0.1092   0.9658   0.1567   0.9525   0.1523   9.5096   0.8238   9.4572   0.8051 0.5239391E-01 1.151901 
1 1 1   43    7    4 o   3.8262   1.0220   0.1609   0.1078   0.1297   0.1536   0.1913   0.1513   3.6209   1.4328   4.0314   1.4578 -0.4104173 2.043993 
1 1 1   43    7    5 o   4.3159   1.0469   0.2244   0.1103   0.2945   0.1632   0.1655   0.1496   4.7936   1.5197   3.8381   1.4404 0.9554689 2.093886 
1 1 1   43    7    6 o   4.4416   1.0197   0.2439   0.1077   0.3237   0.1519   0.1635   0.1526   5.0614   1.4348   3.8217   1.4494 1.239659 2.039464 
1 1 1   43    7    7 o   3.4048   0.9981   0.0936   0.1112   0.1001   0.1611   0.0877   0.1537   3.4584   1.4304   3.3511   1.3923 0.1072671 1.996102 
1 1 1   43    7    8 o   8.6582   0.6250   0.8158   0.1081   0.7826   0.1540   0.8480   0.1518   8.4642   0.9095   8.8523   0.8574 -0.3881626 1.249967 
1 1 1   43    7    9 o   4.3273   1.0459   0.2392   0.1088   0.2430   0.1558   0.2355   0.1521   4.3535   1.4880   4.3010   1.4702 0.5253601E-01 2.091733 
1 1 1   43    7   10 o   4.1575   1.0257   0.2155   0.1073   0.1540   0.1511   0.2782   0.1524   3.6991   1.4316   4.6158   1.4693 -0.9167328 2.051380 
1 1 1   43    7   11 o   4.2308   1.0148   0.2276   0.1043   0.2862   0.1489   0.1712   0.1463   4.6715   1.4464   3.7901   1.4239 0.8814278 2.029650 
1 1 1   43    7   12 o   8.0738   0.6550   0.7195   0.1047   0.7371   0.1603   0.7064   0.1382   8.1050   0.9891   8.0426   0.8591 0.6238174E-01 1.310093 
1 1 1   43    7   13 o   2.8124   0.8722   0.0203   0.0939   0.0241   0.1328   0.0164   0.1327   2.8321   1.2380   2.7927   1.2289 0.3942156E-01 1.744318 
1 1 1   43    7   14 o   2.7914   0.8598   0.0227   0.0905   0.0439   0.1292   0.0024   0.1267   2.9092   1.2454   2.6737   1.1858 0.2355168 1.719635 
1 1 1   43    7   15 o   8.0069   0.5560   0.6902   0.0889   0.6826   0.1227   0.6986   0.1291   7.9727   0.7694   8.0412   0.8028 -0.6850004E-01 1.111935 
1 1 1   43    7   16 o   3.3392   0.9045   0.1165   0.0857   0.0838   0.1215   0.1487   0.1207   3.1013   1.2566   3.5771   1.3014 -0.4758086 1.809011 
1 1 1   43    7   17 o   4.6604   0.7890   0.2585   0.0816   0.1126   0.1148   0.4077   0.1161   3.2737   1.2526   6.0470   0.9596 -2.773281 1.577941 
1 1 1   43    7   18 o   6.3200   0.6097   0.4371   0.0768   0.3948   0.1083   0.4799   0.1089   5.9849   0.9046   6.6551   0.8178 -0.6701412 1.219459 
1 1 1   43    7   19 o   4.0104   0.8588   0.1950   0.0771   0.1404   0.1083   0.2509   0.1096   3.4829   1.2362   4.5378   1.1925 -1.054926 1.717643 
1 1 1   43    7   20 o   5.7359   0.6598   0.3693   0.0727   0.2935   0.1011   0.4502   0.1045   5.0208   1.0417   6.4511   0.8100 -1.430348 1.319595 
1 1 1   43    7   21 f   8.5589   0.4099   0.7629   0.0701   0.7886   0.1003   0.7383   0.0982   8.7020   0.5762   8.4158   0.5832 0.2862873 0.8197886 
1 1 1   43    7   22 o   3.2266   0.8445   0.1064   0.0748   0.1595   0.1067   0.0549   0.1050   3.6538   1.2312   2.7994   1.1562 0.8543746 1.688980 
1 1 1   43    7   23 f   6.0663   0.6438   0.4040   0.0778   0.4530   0.1142   0.3615   0.1064   6.4212   0.8894   5.7114   0.9311 0.7097454 1.287662 
1 1 1   43    7   24 o   2.6297   0.7944   0.0291   0.0741   0.0222   0.1040   0.0361   0.1056   2.5795   1.1111   2.6799   1.1358 -0.1004508 1.588851 
1 1 1   43    7   25 o   2.2014   0.7148  -0.0445   0.0718  -0.0254   0.0980  -0.0666   0.1056   2.2527   1.0186   2.1502   1.0030 0.1024809 1.429546 
1 1 1   43    7   26 o   2.5689   0.7706   0.0303   0.0687   0.0403   0.0918   0.0175   0.1037   2.5889   1.0757   2.5488   1.1038 0.4016185E-01 1.541278 
1 1 1   43    7   27 o   2.4770   0.7466   0.0178   0.0659  -0.0132   0.0898   0.0538   0.0969   2.2252   0.9918   2.7288   1.1162 -0.5035903 1.493155 
1 1 1   43    7   28 o   3.6031   0.7512   0.1511   0.0583   0.1234   0.0802   0.1820   0.0849   3.2783   1.0677   3.9280   1.0569 -0.6496587 1.502311 
1 1 1   43    7   29 o   2.7897   0.7254   0.0671   0.0568   0.0117   0.0784   0.1281   0.0823   2.2484   0.9667   3.3310   1.0819 -1.082537 1.450805 
1 1 1   43    7   30 o   2.8516   0.7298   0.0824   0.0546   0.0544   0.0772   0.1103   0.0771   2.5737   1.0167   3.1296   1.0471 -0.5558312 1.459535 
1 1 1   43    7   31 o   2.0001   0.6253  -0.0086   0.0493  -0.0079   0.0686  -0.0094   0.0708   1.9896   0.8787   2.0105   0.8899 -0.2082300E-01 1.250590 
1 1 1   43    7   32 o   3.2149   0.6158   0.1104   0.0449   0.0425   0.0613   0.1889   0.0660   2.3166   0.9089   4.1131   0.8310 -1.796530 1.231510 
1 1 1   43    7   33 o   2.3434   0.6587   0.0410   0.0463   0.0523   0.0605   0.0250   0.0720   2.4119   0.9132   2.2749   0.9495 0.1370220 1.317341 
1 1 1   43    7   34 f   3.2877   0.6056   0.1228   0.0427   0.0692   0.0609   0.1744   0.0597   2.6036   0.9268   3.9718   0.7796 -1.368287 1.211131 
1 1 1   43    7   35 o   2.0779   0.6074   0.0211   0.0410   0.0171   0.0557   0.0258   0.0605   2.0075   0.8365   2.1484   0.8810 -0.1408296 1.214892 
1 1 1   43    8    0 o   2.7821   1.1280   0.1305   0.1386   0.1305   0.1386   0.1305   0.1386   2.7821   1.5953   2.7821   1.5953 0.000000 0.000000 
1 1 1   43    8    1 o   4.0703   0.9764   0.2043   0.0970   0.1453   0.1341   0.2691   0.1404   3.5798   1.3583   4.5609   1.4030 -0.9811773 1.952778 
1 1 1   43    8    2 o   2.7557   0.8670   0.0026   0.0964   0.0115   0.1368  -0.0061   0.1358   2.8012   1.2386   2.7102   1.2135 0.9104872E-01 1.734007 
1 1 1   43    8    3 o   7.9454   0.6092   0.6904   0.0966   0.6428   0.1367   0.7379   0.1366   7.6458   0.8937   8.2449   0.8281 -0.5990982 1.218430 
1 1 1   43    8    4 o   3.3139   0.9431   0.1053   0.0959   0.1032   0.1366   0.1074   0.1348   3.3041   1.3347   3.3238   1.3328 -0.1965547E-01 1.886228 
1 1 1   43    8    5 o   3.1083   0.9035   0.0623   0.0950  -0.0231   0.1348   0.1467   0.1340   2.6267   1.1910   3.5899   1.3591 -0.9632452 1.807063 
1 1 1   43    8    6 o   9.0035   0.5213   0.8656   0.0939   0.8680   0.1318   0.8632   0.1337   9.0209   0.7306   8.9861   0.7438 0.3478241E-01 1.042570 
1 1 1   43    8    7 f   8.5575   0.5388   0.7873   0.0918   0.7167   0.1305   0.8565   0.1293   8.1460   0.8010   8.9689   0.7207 -0.8229780 1.077526 
1 1 1   43    8    8 o   6.5722   0.7434   0.5008   0.0937   0.5514   0.1271   0.4406   0.1387   7.0787   0.8975   6.0657   1.1853 1.012959 1.486768 
1 1 1   43    8    9 o   2.6963   0.8430  -0.0062   0.0921  -0.0744   0.1307   0.0609   0.1297   2.3834   1.1133   3.0092   1.2661 -0.6258032 1.685955 
1 1 1   43    8   10 o   3.3400   0.9133   0.1049   0.0905   0.1815   0.1310   0.0348   0.1253   3.8496   1.3599   2.8304   1.2195 1.019226 1.826608 
1 1 1   43    8   11 o   3.1056   0.8831   0.0701   0.0885  -0.0077   0.1236   0.1520   0.1267   2.5974   1.1604   3.6138   1.3315 -1.016327 1.766186 
1 1 1   43    8   12 o   5.2558   0.8231   0.3308   0.0842   0.3148   0.1155   0.3488   0.1229   5.1245   1.1548   5.3871   1.1731 -0.2626300 1.646137 
1 1 1   43    8   13 f   3.8097   0.9376   0.1763   0.0875   0.1862   0.1292   0.1678   0.1190   3.8876   1.3528   3.7318   1.2987 0.1558716 1.875272 
1 1 1   43    8   14 o   2.4481   0.7819  -0.0365   0.0839   0.0249   0.1180  -0.0994   0.1194   2.7182   1.1774   2.1779   1.0290 0.5403409 1.563720 
1 1 1   43    8   15 o   6.9451   0.5665   0.5216   0.0786   0.4984   0.1123   0.5439   0.1099   6.7751   0.8289   7.1150   0.7725 -0.3399487 1.133086 
1 1 1   43    8   16 f   6.4780   0.5896   0.4506   0.0759   0.4041   0.1009   0.5112   0.1153   6.1023   0.8268   6.8536   0.8409 -0.7513618 1.179288 
1 1 1   43    8   17 o   2.8083   0.8161   0.0352   0.0785  -0.0447   0.1093   0.1205   0.1130   2.2862   1.0480   3.3304   1.2512 -1.044266 1.632154 
1 1 1   43    8   18 o   3.1072   0.8449   0.0917   0.0762   0.1373   0.1071   0.0449   0.1085   3.4542   1.2290   2.7603   1.1597 0.6938879 1.689757 
1 1 1   43    8   19 o   3.5664   0.8574   0.1503   0.0732   0.1541   0.1024   0.1463   0.1046   3.6017   1.2063   3.5310   1.2187 0.7068896E-01 1.714739 
1 1 1   43    8   20 o   4.0624   0.8464   0.2002   0.0739   0.1707   0.1026   0.2318   0.1063   3.7618   1.2065   4.3629   1.1873 -0.6011076 1.692718 
1 1 1   43    8   21 o   3.8291   0.8509   0.1766   0.0744   0.2206   0.1046   0.1314   0.1060   4.2571   1.1854   3.4010   1.2210 0.8560791 1.701724 
1 1 1   43    8   22 o   2.8879   0.8504   0.0546   0.0809   0.0802   0.1230   0.0351   0.1075   3.0868   1.2594   2.6891   1.1431 0.3976498 1.700772 
1 1 1   43    8   23 o   2.8338   0.8038   0.0658   0.0694   0.0528   0.0954   0.0805   0.1011   2.7097   1.1078   2.9580   1.1650 -0.2483077 1.607616 
1 1 1   43    8   24 o   5.9981   0.5165   0.3830   0.0619   0.3679   0.0851   0.3998   0.0902   5.8766   0.7242   6.1196   0.7367 -0.2430263 1.033011 
1 1 1   43    8   25 o   4.1100   0.7561   0.2009   0.0626   0.2106   0.0831   0.1881   0.0953   4.2633   0.9926   3.9567   1.1410 0.3066051 1.512290 
1 1 1   43    8   26 o   2.7236   0.7140   0.0629   0.0554   0.1191   0.0789   0.0084   0.0777   3.2296   1.0591   2.2176   0.9579 1.011984 1.428034 
1 1 1   43    8   27 o   2.0522   0.6428  -0.0102   0.0524  -0.0217   0.0730   0.0020   0.0752   1.9615   0.8835   2.1428   0.9341 -0.1813320 1.285681 
1 1 1   43    8   28 o   3.7383   0.6377   0.1585   0.0483   0.1086   0.0666   0.2136   0.0700   3.0951   0.9694   4.3815   0.8287 -1.286386 1.275367 
1 1 1   43    8   29 o   2.8339   0.6885   0.0866   0.0472   0.0856   0.0650   0.0876   0.0686   2.8154   0.9608   2.8523   0.9863 -0.3694916E-01 1.376945 
1 1 1   43    8   30 o   2.8029   0.6719   0.0850   0.0450   0.0888   0.0629   0.0811   0.0643   2.8462   0.9455   2.7595   0.9550 0.8676028E-01 1.343843 
1 1 1   43    8   31 o   2.2014   0.6235   0.0253   0.0440   0.0626   0.0619  -0.0128   0.0625   2.5358   0.9309   1.8669   0.8298 0.6689157 1.247023 
1 1 1   43    8   32 o   1.8087   0.5705  -0.0147   0.0421  -0.0133   0.0585  -0.0162   0.0605   1.8031   0.8023   1.8143   0.8112 -0.1112497E-01 1.140925 
1 1 1   43    8   33 o   3.1072   0.6060   0.1084   0.0387   0.1028   0.0522   0.1152   0.0578   3.0261   0.8352   3.1884   0.8784 -0.1623580 1.212018 
1 1 1   43    9    0 o   1.9285   0.8952   0.0108   0.1180   0.0108   0.1180   0.0108   0.1180   1.9285   1.2660   1.9285   1.2660 0.000000 0.000000 
1 1 1   43    9    1 o   2.7257   0.8401   0.0194   0.0859   0.0042   0.1172   0.0372   0.1263   2.6008   1.1487   2.8507   1.2263 -0.2498274 1.680251 
1 1 1   43    9    2 o   3.8531   0.9083   0.1808   0.0825   0.1547   0.1154   0.2081   0.1181   3.6162   1.2765   4.0901   1.2925 -0.4739366 1.816530 
1 1 1   43    9    3 o   4.9311   0.8242   0.2953   0.0813   0.3685   0.1149   0.2222   0.1149   5.6289   1.0596   4.2333   1.2627 1.395579 1.648381 
1 1 1   43    9    4 o   3.1812   0.8843   0.0965   0.0837   0.0602   0.1209   0.1299   0.1159   2.9473   1.2303   3.4150   1.2706 -0.4676855 1.768675 
1 1 1   43    9    5 o   2.7962   0.8321   0.0400   0.0807   0.0837   0.1144  -0.0032   0.1139   3.0609   1.2278   2.5315   1.1235 0.5293789 1.664265 
1 1 1   43    9    6 f   4.2634   0.8734   0.2241   0.0796   0.2613   0.1123   0.1865   0.1129   4.6258   1.2027   3.9011   1.2669 0.7246683 1.746848 
1 1 1   43    9    7 o   12.725   0.3389   1.6585   0.0860   1.5693   0.1166   1.7650   0.1274   12.357   0.4719   13.093   0.4866 -0.7366877 0.6778076 
1 1 1   43    9    8 o   4.1810   0.8749   0.2157   0.0785   0.2323   0.1096   0.1982   0.1124   4.3522   1.2141   4.0099   1.2599 0.3422670 1.749724 
1 1 1   43    9    9 o   2.9806   0.8432   0.0743   0.0773   0.0401   0.1085   0.1095   0.1102   2.7294   1.1537   3.2319   1.2300 -0.5025418 1.686373 
1 1 1   43    9   10 o   3.0166   0.8357   0.0795   0.0760   0.1282   0.1063   0.0284   0.1087   3.3739   1.2216   2.6593   1.1406 0.7145948 1.671354 
1 1 1   43    9   11 o   3.5812   0.8751   0.1492   0.0775   0.1102   0.1089   0.1893   0.1104   3.2324   1.2247   3.9300   1.2504 -0.6975594 1.750257 
1 1 1   43    9   12 f   3.7886   0.8876   0.1741   0.0784   0.1821   0.1113   0.1662   0.1104   3.8616   1.2575   3.7156   1.2529 0.1459649 1.775146 
1 1 1   43    9   13 o   8.2141   0.4549   0.7096   0.0747   0.7161   0.1054   0.7031   0.1060   8.2550   0.6382   8.1733   0.6483 0.8164597E-01 0.9097524 
1 1 1   43    9   14 o   5.0662   0.7711   0.3019   0.0760   0.3431   0.1098   0.2641   0.1052   5.4357   1.0474   4.6966   1.1319 0.7391238 1.542166 
1 1 1   43    9   15 o   2.5686   0.7921   0.0011   0.0788  -0.0558   0.1108   0.0595   0.1122   2.2542   1.0422   2.8830   1.1931 -0.6287210 1.584194 
1 1 1   43    9   16 o   2.8146   0.8386   0.0469   0.0806   0.0561   0.1093   0.0360   0.1191   2.8397   1.1768   2.7895   1.1951 0.5026436E-01 1.677181 
1 1 1   43    9   17 o   2.5785   0.8052   0.0009   0.0824   0.0299   0.1115  -0.0339   0.1222   2.6912   1.1546   2.4658   1.1226 0.2254035 1.610368 
1 1 1   43    9   18 o   2.3688   0.7478  -0.0355   0.0762   0.0452   0.1064  -0.1205   0.1091   2.7452   1.1506   1.9924   0.9555 0.7527463 1.495577 
1 1 1   43    9   19 o   2.4317   0.7606  -0.0042   0.0731  -0.0250   0.1016   0.0182   0.1054   2.2948   1.0374   2.5686   1.1125 -0.2738445 1.521198 
1 1 1   43    9   20 o   2.5195   0.7550   0.0160   0.0691   0.0722   0.0958  -0.0449   0.0997   2.8610   1.1319   2.1780   0.9995 0.6829934 1.510006 
1 1 1   43    9   21 o   2.6103   0.7599   0.0432   0.0645   0.0209   0.0922   0.0646   0.0902   2.4588   1.0523   2.7617   1.0966 -0.3029473 1.519786 
1 1 1   43    9   22 o   3.1257   0.7622   0.1089   0.0580   0.1165   0.0805   0.1007   0.0837   3.2029   1.0696   3.0485   1.0863 0.1543806 1.524471 
1 1 1   43    9   23 o   2.6894   0.7003   0.0606   0.0540   0.1189   0.0757   0.0003   0.0770   3.2240   1.0362   2.1548   0.9423 1.069143 1.400544 
1 1 1   43    9   24 o   2.7331   0.7184   0.0712   0.0544   0.1020   0.0730   0.0329   0.0815   3.0289   1.0186   2.4374   1.0133 0.5914962 1.436718 
1 1 1   43    9   25 o   2.6672   0.6851   0.0659   0.0495   0.0258   0.0696   0.1068   0.0703   2.2556   0.9372   3.0788   0.9996 -0.8232460 1.370243 
1 1 1   43    9   26 o   2.2211   0.6568   0.0213   0.0490   0.0100   0.0676   0.0338   0.0711   2.1048   0.9011   2.3373   0.9560 -0.2324629 1.313696 
1 1 1   43    9   27 o   3.2202   0.6578   0.1186   0.0451   0.1355   0.0626   0.1004   0.0650   3.4471   0.8991   2.9932   0.9604 0.4539161 1.315597 
1 1 1   43    9   28 o   2.0901   0.6236   0.0153   0.0447   0.0123   0.0624   0.0184   0.0640   2.0547   0.8721   2.1256   0.8915 -0.7095909E-01 1.247118 
1 1 1   43    9   29 o   2.1807   0.6268   0.0290   0.0428   0.0229   0.0594   0.0355   0.0617   2.1088   0.8703   2.2527   0.9023 -0.1438451 1.253651 
1 1 1   43    9   30 o   1.9631   0.5885   0.0045   0.0411  -0.0231   0.0570   0.0344   0.0593   1.7109   0.7750   2.2152   0.8859 -0.5043715 1.177065 
1 1 1   43   10    0 o   2.4928   0.9849   0.1016   0.1024   0.1016   0.1024   0.1016   0.1024   2.4928   1.3928   2.4928   1.3928 0.000000 0.000000 
1 1 1   43   10    1 o   2.8891   0.8172   0.0648   0.0744   0.1125   0.1012   0.0088   0.1096   3.2226   1.1896   2.5556   1.1209 0.6669946 1.634457 
1 1 1   43   10    2 o   4.7014   0.7779   0.2620   0.0719   0.2568   0.0994   0.2678   0.1041   4.6605   1.0853   4.7422   1.1147 -0.8171320E-01 1.555755 
1 1 1   43   10    3 o   2.3140   0.7483  -0.0408   0.0775  -0.0351   0.1166  -0.0452   0.1038   2.4044   1.0951   2.2235   1.0202 0.1808441 1.496651 
1 1 1   43   10    4 o   2.8530   0.8027   0.0560   0.0734   0.1239   0.1024  -0.0158   0.1053   3.3254   1.1994   2.3805   1.0670 0.9448817 1.605342 
1 1 1   43   10    5 o   2.8580   0.8246   0.0614   0.0749   0.0847   0.1061   0.0383   0.1058   3.0200   1.1923   2.6959   1.1395 0.3241601 1.649263 
1 1 1   43   10    6 o   2.7452   0.8198   0.0397   0.0783   0.0676   0.1032   0.0019   0.1202   2.8749   1.1606   2.6154   1.1582 0.2594786 1.639651 
1 1 1   43   10    7 o   3.9172   0.8412   0.1839   0.0733   0.1376   0.1016   0.2340   0.1057   3.4468   1.1997   4.3877   1.1794 -0.9408259 1.682376 
1 1 1   43   10    8 o   7.0921   0.5029   0.5352   0.0711   0.5843   0.1011   0.4871   0.1001   7.4324   0.6801   6.7517   0.7411 0.6807189 1.005823 
1 1 1   43   10    9 o   2.3926   0.7550  -0.0159   0.0742  -0.0472   0.1035   0.0173   0.1065   2.2110   1.0163   2.5742   1.1169 -0.3631377 1.510063 
1 1 1   43   10   10 o   4.2411   0.8239   0.2181   0.0722   0.2333   0.1009   0.2021   0.1033   4.4069   1.1374   4.0754   1.1924 0.3314214 1.647870 
1 1 1   43   10   11 o   3.5362   0.8537   0.1467   0.0728   0.1634   0.1029   0.1300   0.1031   3.6911   1.2093   3.3814   1.2054 0.3096628 1.707478 
1 1 1   43   10   12 o   5.6005   0.6789   0.3650   0.0716   0.4566   0.0982   0.2611   0.1046   6.5307   0.7518   4.6703   1.1307 1.860381 1.357831 
1 1 1   43   10   13 o   6.3069   0.5435   0.4267   0.0684   0.4212   0.0939   0.4330   0.1000   6.2746   0.7481   6.3392   0.7885 -0.6458521E-01 1.086946 
1 1 1   43   10   14 o   2.0078   0.6798  -0.1272   0.0788  -0.1955   0.1162  -0.0690   0.1072   1.8580   0.9125   2.1576   1.0079 -0.2995982 1.359655 
1 1 1   43   10   15 o   2.8059   0.8096   0.0486   0.0745  -0.0057   0.1037   0.1064   0.1070   2.4178   1.0724   3.1939   1.2132 -0.7760940 1.619233 
1 1 1   43   10   16 o   4.3410   0.7803   0.2271   0.0686   0.1869   0.1003   0.2624   0.0941   3.9295   1.1816   4.7524   1.0196 -0.8228490 1.560671 
1 1 1   43   10   17 o   2.3535   0.7204  -0.0052   0.0663   0.0556   0.0905  -0.0759   0.0975   2.6919   1.0869   2.0151   0.9458 0.6768117 1.440851 
1 1 1   43   10   18 o   2.9947   0.7719   0.0936   0.0606   0.0743   0.0853   0.1133   0.0861   2.8079   1.0783   3.1814   1.1049 -0.3734734 1.543834 
1 1 1   43   10   19 o   3.5904   0.7474   0.1503   0.0594   0.1976   0.0839   0.1029   0.0840   4.1094   1.0239   3.0713   1.0889 1.038084 1.494702 
1 1 1   43   10   20 o   2.6288   0.7090   0.0466   0.0576  -0.0274   0.0828   0.1162   0.0802   2.0591   0.9334   3.1985   1.0676 -1.139451 1.418097 
1 1 1   43   10   21 o   2.3192   0.6778   0.0249   0.0522  -0.0054   0.0731   0.0564   0.0746   2.0681   0.9112   2.5703   1.0038 -0.5021627 1.355694 
1 1 1   43   10   22 o   2.8922   0.6913   0.0879   0.0497   0.1278   0.0701   0.0474   0.0706   3.3314   0.9842   2.4530   0.9711 0.8783903 1.382685 
1 1 1   43   10   23 o   5.3672   0.4353   0.3013   0.0466   0.2961   0.0634   0.3074   0.0687   5.3249   0.5952   5.4095   0.6352 -0.8467722E-01 0.8705082 
1 1 1   43   10   24 o   2.1595   0.6372   0.0195   0.0462   0.0358   0.0653   0.0032   0.0654   2.2947   0.9248   2.0244   0.8768 0.2702670 1.274339 
1 1 1   43   10   25 o   2.1581   0.6314   0.0228   0.0448   0.0356   0.0626   0.0093   0.0640   2.2635   0.9080   2.0526   0.8776 0.2109318 1.262791 
1 1 1   43   10   26 o   2.5900   0.6150   0.0575   0.0425  -0.0004   0.0583   0.1230   0.0621   1.8960   0.8245   3.2840   0.9127 -1.387991 1.230014 
1 1 1   43   10   27 o   2.0885   0.6093   0.0219   0.0414   0.0289   0.0584   0.0148   0.0587   2.1510   0.8713   2.0259   0.8520 0.1250806 1.218616 
1 1 1   43   10   28 o   2.3248   0.7159   0.0055   0.0626   0.0181   0.0882  -0.0073   0.0890   2.3992   1.0279   2.2505   0.9966 0.1486435 1.431737 
1 1 1   43   11    0 o   2.9175   1.0007   0.1400   0.0958   0.1400   0.0958   0.1400   0.0958   2.9175   1.4152   2.9175   1.4152 0.000000 0.000000 
1 1 1   43   11    1 o   2.4196   0.7597  -0.0064   0.0733  -0.0111   0.0989  -0.0007   0.1093   2.3378   1.0414   2.5013   1.1065 -0.1634698 1.519456 
1 1 1   43   11    2 o   2.7482   0.7983   0.0226   0.0748   0.1255   0.1137  -0.0558   0.0993   3.3727   1.2577   2.1237   0.9836 1.249011 1.596645 
1 1 1   43   11    3 o   2.5053   0.7642   0.0114   0.0707   0.0531   0.1024  -0.0266   0.0976   2.7677   1.1423   2.2428   1.0154 0.5249054 1.528368 
1 1 1   43   11    4 o   2.9722   0.8169   0.0757   0.0718   0.0288   0.0986   0.1286   0.1047   2.5712   1.0939   3.3732   1.2136 -0.8020105 1.633828 
1 1 1   43   11    5 o   3.1833   0.8185   0.1044   0.0711   0.1600   0.0984   0.0438   0.1028   3.6600   1.1822   2.7065   1.1324 0.9535904 1.637068 
1 1 1   43   11    6 o   4.2972   0.7900   0.2209   0.0687   0.2400   0.0975   0.2021   0.0968   4.4963   1.0936   4.0981   1.1404 0.3981514 1.580025 
1 1 1   43   11    7 o   4.2099   0.8159   0.2144   0.0710   0.2318   0.0989   0.1960   0.1019   4.4019   1.1198   4.0180   1.1870 0.3839865 1.631839 
1 1 1   43   11    8 o   3.4419   0.8303   0.1367   0.0688   0.1181   0.0951   0.1571   0.0997   3.2523   1.1577   3.6315   1.1906 -0.3792133 1.660675 
1 1 1   43   11    9 o   3.3914   0.8209   0.1324   0.0675   0.1523   0.0944   0.1115   0.0966   3.5855   1.1577   3.1973   1.1641 0.3882210 1.641725 
1 1 1   43   11   10 o   4.0987   0.7777   0.2014   0.0662   0.2434   0.0925   0.1571   0.0950   4.5643   1.0363   3.6332   1.1600 0.9311380 1.555430 
1 1 1   43   11   11 o   3.5455   0.7491   0.1473   0.0608   0.2025   0.0834   0.0846   0.0889   4.1688   1.0094   2.9222   1.1070 1.246608 1.498101 
1 1 1   43   11   12 o   2.8230   0.7361   0.0679   0.0601   0.1345   0.0837  -0.0031   0.0865   3.3995   1.0896   2.2464   0.9901 1.153152 1.472201 
1 1 1   43   11   13 o   4.0918   0.7105   0.1951   0.0578   0.2043   0.0809   0.1856   0.0826   4.2041   0.9790   3.9794   1.0300 0.2247539 1.421085 
1 1 1   43   11   14 o   2.7495   0.7444   0.0707   0.0573   0.0647   0.0806   0.0768   0.0814   2.6907   1.0446   2.8083   1.0607 -0.1175802 1.488726 
1 1 1   43   11   15 o   2.3732   0.7009   0.0190   0.0576   0.0644   0.0820  -0.0250   0.0808   2.6990   1.0528   2.0475   0.9256 0.6514699 1.401795 
1 1 1   43   11   16 o   2.4652   0.6850   0.0278   0.0544  -0.0371   0.0748   0.1006   0.0792   1.8999   0.8693   3.0306   1.0588 -1.130667 1.369975 
1 1 1   43   11   17 o   2.5682   0.7121   0.0521   0.0545   0.0803   0.0766   0.0233   0.0774   2.8142   1.0356   2.3222   0.9778 0.4920423 1.424287 
1 1 1   43   11   18 o   2.4685   0.6959   0.0358   0.0537  -0.0057   0.0728   0.0850   0.0793   2.0619   0.9088   2.8752   1.0542 -0.8132148 1.391837 
1 1 1   43   11   19 o   1.9430   0.6201  -0.0254   0.0516  -0.0125   0.0729  -0.0384   0.0732   2.0169   0.8964   1.8690   0.8571 0.1478965 1.240156 
1 1 1   43   11   20 o   2.6685   0.6747   0.0590   0.0504  -0.0025   0.0702   0.1245   0.0725   2.0488   0.8979   3.2881   1.0073 -1.239290 1.349394 
1 1 1   43   11   21 o   2.0176   0.6233  -0.0100   0.0491  -0.0474   0.0693   0.0278   0.0696   1.7632   0.8185   2.2720   0.9402 -0.5088115 1.246539 
1 1 1   43   11   22 o   2.1221   0.6333   0.0110   0.0472   0.0403   0.0667  -0.0182   0.0667   2.3501   0.9397   1.8941   0.8492 0.4559873 1.266554 
1 1 1   43   11   23 o   1.8992   0.5903  -0.0151   0.0452  -0.0557   0.0653   0.0221   0.0625   1.6578   0.7774   2.1406   0.8887 -0.4828403 1.180692 
1 1 1   43   11   24 o   2.3280   0.6284   0.0469   0.0408   0.0446   0.0567   0.0494   0.0587   2.2918   0.8791   2.3642   0.8982 -0.7243562E-01 1.256839 
1 1 1   43   12    0 o   1.3860   0.6943  -0.0945   0.1039  -0.0945   0.1039  -0.0945   0.1039   1.3860   0.9819   1.3860   0.9819 0.000000 0.000000 
1 1 1   43   12    1 o   2.7610   0.8155   0.0440   0.0768   0.0797   0.1033   0.0001   0.1146   2.9663   1.1749   2.5556   1.1314 0.4107177 1.631067 
1 1 1   43   12    2 o   4.4605   0.8085   0.2405   0.0726   0.2549   0.0987   0.2235   0.1071   4.6451   1.0815   4.2759   1.2021 0.3692341 1.617019 
1 1 1   43   12    3 o   3.5867   0.8186   0.1339   0.0741   0.0390   0.0999   0.2499   0.1104   2.6506   1.1130   4.5228   1.2006 -1.872241 1.637193 
1 1 1   43   12    4 o   2.2433   0.7073  -0.0266   0.0673  -0.0919   0.0989   0.0300   0.0919   1.9695   0.9333   2.5172   1.0629 -0.5476454 1.414510 
1 1 1   43   12    5 o   2.0284   0.6597  -0.0733   0.0646  -0.1535   0.0899   0.0120   0.0927   1.6494   0.8078   2.4075   1.0433 -0.7581007 1.319465 
1 1 1   43   12    6 o   2.6726   0.7463   0.0562   0.0600   0.0259   0.0840   0.0877   0.0858   2.4108   1.0169   2.9343   1.0927 -0.5234616 1.492657 
1 1 1   43   12    7 o   3.2834   0.7540   0.1238   0.0567   0.1157   0.0796   0.1321   0.0808   3.1930   1.0634   3.3738   1.0692 -0.1807761 1.508042 
1 1 1   43   12    8 o   3.3791   0.7271   0.1310   0.0553   0.1717   0.0782   0.0901   0.0784   3.8368   1.0063   2.9213   1.0499 0.9155748 1.454239 
1 1 1   43   12    9 o   3.5217   0.7518   0.1451   0.0575   0.1315   0.0807   0.1590   0.0819   3.3671   1.0687   3.6763   1.0576 -0.3092632 1.503545 
1 1 1   43   12   10 o   4.2081   0.6580   0.2019   0.0557   0.2654   0.0791   0.1394   0.0785   4.9581   0.7982   3.4581   1.0464 1.500067 1.316027 
1 1 1   43   12   11 o   3.3618   0.7402   0.1308   0.0554   0.1144   0.0788   0.1469   0.0780   3.1769   1.0580   3.5467   1.0354 -0.3698025 1.480332 
1 1 1   43   12   12 o   2.9928   0.7126   0.0937   0.0538   0.1448   0.0760   0.0423   0.0762   3.5259   1.0199   2.4597   0.9955 1.066176 1.425171 
1 1 1   43   12   13 o   2.1272   0.6533   0.0026   0.0517  -0.0080   0.0716   0.0141   0.0748   2.0304   0.8972   2.2240   0.9498 -0.1936131 1.306563 
1 1 1   43   12   14 o   2.5843   0.6864   0.0596   0.0496   0.0895   0.0695   0.0288   0.0706   2.8766   0.9934   2.2919   0.9475 0.5846939 1.372827 
1 1 1   43   12   15 o   2.2374   0.6415   0.0155   0.0484  -0.0384   0.0677   0.0720   0.0693   1.7881   0.8218   2.6867   0.9852 -0.8985736 1.282946 
1 1 1   43   12   16 o   2.9948   0.6757   0.1005   0.0461   0.1157   0.0639   0.0840   0.0665   3.1872   0.9399   2.8024   0.9710 0.3848035 1.351407 
1 1 1   43   12   17 o   1.8912   0.5976  -0.0162   0.0462  -0.0262   0.0641  -0.0054   0.0665   1.8042   0.8191   1.9783   0.8704 -0.1741132 1.195216 
1 1 1   43   12   18 o   2.5106   0.6473   0.0584   0.0434   0.0320   0.0604   0.0866   0.0624   2.2040   0.8887   2.8172   0.9414 -0.6132913 1.294653 
1 1 1   43   12   19 o   1.9923   0.6040  -0.0087   0.0459   0.0419   0.0653  -0.0582   0.0646   2.3513   0.9329   1.6334   0.7673 0.7179399 1.207910 
1 1 1   43   12   20 o   4.2094   0.4909   0.1909   0.0399   0.2267   0.0571   0.1567   0.0557   4.6537   0.6132   3.7652   0.7669 0.8885074 0.9818868 
1 1 1   43   12   21 o   2.7660   0.6931   0.0732   0.0494   0.1180   0.0743   0.0377   0.0661   3.2119   1.0259   2.3201   0.9321 0.8917875 1.386113 
1 1 1   43   13    0 o   1.3212   0.6463  -0.0416   0.0770  -0.0416   0.0770  -0.0416   0.0770   1.3212   0.9140   1.3212   0.9140 0.000000 0.000000 
1 1 1   43   13    1 o   2.0690   0.6489  -0.0178   0.0544  -0.0514   0.0751   0.0193   0.0789   1.8293   0.8504   2.3086   0.9803 -0.4793051 1.297771 
1 1 1   43   13    2 o   1.9667   0.6335  -0.0328   0.0551  -0.0297   0.0751  -0.0365   0.0811   1.9441   0.8836   1.9893   0.9081 -0.4523754E-01 1.267061 
1 1 1   43   13    3 o   3.3557   0.7063   0.1297   0.0512   0.1479   0.0727   0.1119   0.0721   3.5708   0.9862   3.1406   1.0114 0.4301484 1.412683 
1 1 1   43   13    4 o   2.6357   0.7277   0.0597   0.0557   0.0488   0.0791   0.0705   0.0784   2.5419   1.0203   2.7295   1.0379 -0.1875668 1.455463 
1 1 1   43   13    5 o   2.5003   0.7044   0.0405   0.0554  -0.0042   0.0792   0.0832   0.0774   2.1529   0.9484   2.8476   1.0417 -0.6947792 1.408787 
1 1 1   43   13    6 o   3.4479   0.7366   0.1337   0.0562   0.0938   0.0753   0.1838   0.0845   2.9455   1.0321   3.9503   1.0513 -1.004831 1.473237 
1 1 1   43   13    7 o   3.6564   0.7302   0.1566   0.0557   0.1580   0.0776   0.1550   0.0800   3.6773   1.0200   3.6354   1.0451 0.4188704E-01 1.460365 
1 1 1   43   13    8 o   2.7405   0.7326   0.0709   0.0557   0.0902   0.0773   0.0500   0.0804   2.9170   1.0432   2.5641   1.0290 0.3529384 1.465297 
1 1 1   43   13    9 o   2.7309   0.7340   0.0612   0.0576   0.0174   0.0784   0.1127   0.0849   2.2893   0.9749   3.1724   1.0977 -0.8830662 1.468083 
1 1 1   43   13   10 o   2.3071   0.6876   0.0181   0.0547  -0.0062   0.0746   0.0464   0.0804   2.0814   0.9182   2.5328   1.0237 -0.4514484 1.375160 
1 1 1   43   13   11 o   2.4715   0.7074   0.0431   0.0541   0.0480   0.0730   0.0371   0.0806   2.4814   0.9862   2.4616   1.0144 0.1976180E-01 1.414746 
1 1 1   43   13   12 o   3.0577   0.6913   0.1030   0.0510   0.1490   0.0702   0.0514   0.0742   3.5938   0.9583   2.5217   0.9966 1.072085 1.382571 
1 1 1   43   13   13 o   2.1151   0.6387   0.0112   0.0479   0.0096   0.0670   0.0129   0.0683   2.0944   0.8968   2.1358   0.9097 -0.4145885E-01 1.277437 
1 1 1   43   13   14 o   2.0072   0.6078  -0.0092   0.0466   0.0439   0.0663  -0.0610   0.0655   2.3798   0.9414   1.6346   0.7692 0.7451935 1.215658 
1 1 1   43   13   15 f   2.0456   0.6124   0.0088   0.0442  -0.0148   0.0619   0.0333   0.0631   1.8444   0.8225   2.2468   0.9075 -0.4024640 1.224788 
1 1 1   43   13   16 o   3.5593   0.6016   0.1432   0.0426   0.1721   0.0606   0.1150   0.0599   3.9366   0.7976   3.1819   0.9009 0.7546837 1.203224 
1 1 1   43   14    0 o   1.4605   0.6734   0.0041   0.0655   0.0041   0.0655   0.0041   0.0655   1.4605   0.9523   1.4605   0.9523 0.000000 0.000000 
1 1 1   43   14    1 o   2.8194   0.6743   0.0855   0.0452   0.0747   0.0617   0.0980   0.0665   2.6718   0.9344   2.9669   0.9723 -0.2951002 1.348529 
1 1 1   43   14    2 o   3.5358   0.6198   0.1423   0.0436   0.1486   0.0595   0.1349   0.0641   3.6371   0.8352   3.4346   0.9161 0.2025425 1.239670 
1 1 1   43   14    3 o   2.3256   0.6502   0.0371   0.0453   0.0151   0.0610   0.0640   0.0676   2.0596   0.8676   2.5916   0.9688 -0.5319161 1.300497 
1 1 1   43   14    4 o   3.2220   0.6528   0.1178   0.0446   0.0980   0.0621   0.1388   0.0640   2.9580   0.9376   3.4860   0.9085 -0.5280104 1.305539 
1 1 1   43   14    5 o   2.1440   0.6244   0.0102   0.0464   0.0605   0.0657  -0.0401   0.0656   2.5409   0.9543   1.7472   0.8056 0.7937000 1.248864 
1 1 1   43   14    6 o   6.3611   0.3094   0.4144   0.0393   0.3745   0.0549   0.4560   0.0561   6.0421   0.4545   6.6800   0.4200 -0.6379452 0.6188586 
1 1 1   43   14    7 o   2.4734   0.6449   0.0567   0.0429   0.0780   0.0605   0.0353   0.0607   2.7063   0.9274   2.2404   0.8963 0.4659021 1.289762 
1 1 1   43   14    8 o   2.1504   0.6336   0.0204   0.0456   0.0360   0.0614   0.0013   0.0682   2.2537   0.9012   2.0471   0.8908 0.2066481 1.267195 
1 1 1   43   14    9 o   2.2705   0.6487   0.0199   0.0500   0.0728   0.0679  -0.0426   0.0738   2.6856   0.9758   1.8555   0.8550 0.8300834 1.297389 
1 1 1   44    1    0 o   5.7311   1.6871   0.4990   0.2715   0.4990   0.2715   0.4990   0.2715   5.7311   2.3859   5.7311   2.3859 0.000000 0.000000 
1 1 1   44    1    1 o   6.3274   1.3792   0.4723   0.1960   0.3634   0.2842   0.5711   0.2707   5.7022   2.0043   6.9526   1.8951 -1.250420 2.758432 
1 1 1   44    1    2 o   16.472   0.6137   2.8010   0.2016   2.6560   0.2906   2.9355   0.2800   16.038   0.9060   16.905   0.8281 -0.8667965 1.227449 
1 1 1   44    1    3 o   4.7079   1.2591   0.1712   0.1812  -0.0784   0.2759   0.3607   0.2404   3.7840   1.7103   5.6319   1.8483 -1.847872 2.518180 
1 1 1   44    1    4 o   5.8743   1.2587   0.3984   0.1668   0.5163   0.2300   0.2677   0.2422   6.6754   1.7142   5.0732   1.8436 1.602238 2.517423 
1 1 1   44    1    5 o   7.8166   1.0612   0.6887   0.1608   0.8439   0.2247   0.5259   0.2302   8.8989   1.2625   6.7344   1.7061 2.164489 2.122391 
1 1 1   44    1    6 o   4.5710   1.2509   0.1821   0.1644   0.2399   0.2338   0.1255   0.2312   4.8771   1.8064   4.2648   1.7309 0.6122565 2.501846 
1 1 1   44    1    7 o   6.7236   1.1618   0.5268   0.1590   0.3630   0.2257   0.6882   0.2241   5.6125   1.7880   7.8346   1.4840 -2.222050 2.323609 
1 1 1   44    1    8 o   4.1139   1.1914   0.1076   0.1564   0.1264   0.2221   0.0891   0.2203   4.2074   1.7011   4.0203   1.6685 0.1871209 2.382808 
1 1 1   44    1    9 o   3.9129   1.1925   0.0297   0.1670   0.0950   0.2618  -0.0150   0.2168   4.2767   1.7993   3.5491   1.5656 0.7276258 2.385028 
1 1 1   44    1   10 o   4.2971   1.1887   0.1332   0.1584  -0.0198   0.2311   0.2687   0.2174   3.6290   1.6065   4.9651   1.7524 -1.336118 2.377369 
1 1 1   44    1   11 f   10.585   0.7084   1.1743   0.1499   1.1618   0.2079   1.1878   0.2163   10.534   0.9867   10.636   1.0166 -0.1024084 1.416702 
1 1 1   44    1   12 o   5.6247   1.1943   0.3683   0.1469   0.2952   0.2037   0.4476   0.2120   5.0924   1.7013   6.1571   1.6765 -1.064719 2.388552 
1 1 1   44    1   13 f   6.2687   1.1859   0.4709   0.1528   0.5269   0.2067   0.4034   0.2269   6.7321   1.5639   5.8053   1.7832 0.9268551 2.371788 
1 1 1   44    1   14 o   5.5162   1.1546   0.3586   0.1365   0.3711   0.1918   0.3457   0.1942   5.6117   1.6193   5.4206   1.6464 0.1910481 2.309232 
1 1 1   44    1   15 o   10.676   0.6297   1.1924   0.1342   1.2534   0.1881   1.1291   0.1915   10.971   0.8573   10.381   0.9225 0.5904131 1.259310 
1 1 1   44    1   16 o   7.0394   0.9567   0.5599   0.1314   0.6398   0.1842   0.4771   0.1874   7.6822   1.1989   6.3966   1.4912 1.285678 1.913388 
1 1 1   44    1   17 o   4.0849   1.0960   0.1529   0.1268   0.0766   0.1777   0.2320   0.1811   3.6095   1.4981   4.5603   1.6002 -0.9508066 2.192045 
1 1 1   44    1   18 o   3.8991   1.0797   0.1335   0.1231   0.1035   0.1734   0.1640   0.1749   3.7155   1.5028   4.0827   1.5507 -0.3672132 2.159389 
1 1 1   44    1   19 o   8.2633   0.7187   0.7304   0.1186   0.7767   0.1675   0.6839   0.1678   8.5446   0.9802   7.9820   1.0512 0.5626321 1.437324 
1 1 1   44    1   20 o   3.5377   1.0227   0.0864   0.1155   0.1188   0.1620   0.0528   0.1648   3.7130   1.4708   3.3624   1.4215 0.3505735 2.045476 
1 1 1   44    1   21 o   11.298   0.5063   1.3288   0.1136   1.1453   0.1592   1.5193   0.1622   10.475   0.7601   12.122   0.6691 -1.647002 1.012659 
1 1 1   44    1   22 o   5.5224   0.9768   0.3651   0.1081   0.3175   0.1518   0.4142   0.1540   5.1210   1.4289   5.9237   1.3323 -0.8026419 1.953622 
1 1 1   44    1   23 o   12.257   0.4408   1.5577   0.1078   1.6008   0.1492   1.5107   0.1560   12.450   0.5992   12.064   0.6466 0.3868628 0.8815626 
1 1 1   44    1   24 o   5.2548   0.9459   0.3365   0.0997   0.3321   0.1391   0.3411   0.1428   5.2253   1.3282   5.2843   1.3472 -0.5902815E-01 1.891811 
1 1 1   44    1   25 o   2.9295   0.8957   0.0313   0.0963   0.0196   0.1357   0.0432   0.1367   2.8644   1.2516   2.9946   1.2815 -0.1301746 1.791349 
1 1 1   44    1   26 o   2.7208   0.8648  -0.0111   0.0982  -0.0189   0.1462  -0.0047   0.1325   2.7458   1.2427   2.6957   1.2031 0.5014515E-01 1.729662 
1 1 1   44    1   27 o   4.8263   0.9021   0.2905   0.0886   0.2726   0.1265   0.3078   0.1241   4.6549   1.3063   4.9978   1.2445 -0.3429232 1.804250 
1 1 1   44    1   28 o   7.2856   0.5682   0.5751   0.0825   0.6173   0.1154   0.5310   0.1180   7.5883   0.7603   6.9830   0.8446 0.6053338 1.136434 
1 1 1   44    1   29 o   4.1123   0.9160   0.2074   0.0832   0.1861   0.1090   0.2371   0.1287   3.9018   1.2426   4.3229   1.3461 -0.4211228 1.831974 
1 1 1   44    1   30 o   6.1856   0.6647   0.4399   0.0771   0.5031   0.1024   0.3574   0.1170   6.8583   0.7465   5.5129   1.1001 1.345384 1.329424 
1 1 1   44    1   31 o   9.3516   0.3958   0.9089   0.0738   0.9115   0.1007   0.9059   0.1084   9.3799   0.5370   9.3232   0.5816 0.5677509E-01 0.7916014 
1 1 1   44    1   32 o   2.8131   0.8064   0.0591   0.0710   0.0337   0.0972   0.0882   0.1041   2.5909   1.0934   3.0352   1.1856 -0.4442985 1.612756 
1 1 1   44    1   33 o   3.0769   0.8199   0.0970   0.0692   0.1135   0.0965   0.0795   0.0991   3.2156   1.1642   2.9382   1.1548 0.2774272 1.639803 
1 1 1   44    1   34 o   3.2696   0.8086   0.1169   0.0668   0.0759   0.0930   0.1606   0.0960   2.8712   1.1210   3.6680   1.1655 -0.7967830 1.617136 
1 1 1   44    1   35 o   3.7333   0.7669   0.1617   0.0635   0.1019   0.0879   0.2268   0.0918   3.0772   1.1116   4.3894   1.0568 -1.312230 1.533778 
1 1 1   44    1   36 o   2.0972   0.6770  -0.0376   0.0636  -0.0171   0.0873  -0.0607   0.0927   2.1735   0.9731   2.0208   0.9414 0.1526840 1.353959 
1 1 1   44    1   37 o   2.5819   0.7254   0.0535   0.0557   0.0563   0.0737   0.0499   0.0852   2.5610   0.9979   2.6028   1.0531 -0.4183125E-01 1.450788 
1 1 1   44    1   38 o   2.5053   0.7105   0.0424   0.0558   0.0753   0.0776   0.0071   0.0803   2.7707   1.0376   2.2398   0.9708 0.5308776 1.420965 
1 1 1   44    1   39 o   3.0907   0.6846   0.1024   0.0500   0.0527   0.0687   0.1581   0.0728   2.4857   0.9647   3.6956   0.9716 -1.209871 1.369170 
1 1 1   44    1   40 o   4.0779   0.5405   0.1827   0.0424   0.1758   0.0586   0.1904   0.0615   3.9968   0.7604   4.1591   0.7683 -0.1622479 1.080961 
1 1 1   44    1   41 o   2.8696   0.5986   0.0869   0.0416   0.1471   0.0580   0.0233   0.0597   3.6237   0.8198   2.1155   0.8726 1.508185 1.197298 
1 1 1   44    1   42 o   2.3937   0.6307   0.0528   0.0402   0.0488   0.0539   0.0579   0.0604   2.3146   0.8653   2.4728   0.9179 -0.1582048 1.261454 
1 1 1   44    2    0 o   6.0049   1.6267   0.5314   0.2597   0.5314   0.2597   0.5314   0.2597   6.0049   2.3005   6.0049   2.3005 0.000000 0.000000 
1 1 1   44    2    1 o   6.6016   1.2755   0.5206   0.1779   0.3782   0.2488   0.6696   0.2544   5.6648   1.8803   7.5384   1.7240 -1.873662 2.551078 
1 1 1   44    2    2 o   8.7194   0.9178   0.8230   0.1599   0.8324   0.2225   0.8129   0.2300   8.7870   1.2661   8.6518   1.3291 0.1352110 1.835599 
1 1 1   44    2    3 o   7.0554   1.1286   0.5773   0.1558   0.6411   0.2224   0.5157   0.2184   7.4806   1.5389   6.6302   1.6513 0.8504696 2.257255 
1 1 1   44    2    4 o   4.5712   1.2265   0.1995   0.1583   0.2736   0.2157   0.1130   0.2330   4.9712   1.7464   4.1713   1.7225 0.7998471 2.452951 
1 1 1   44    2    5 o   11.561   0.6758   1.3969   0.1562   1.3501   0.2175   1.4467   0.2245   11.361   0.9572   11.762   0.9544 -0.4012976 1.351687 
1 1 1   44    2    6 o   3.0881   1.0007  -0.1020   0.1409  -0.1575   0.1976  -0.0446   0.2010   2.8875   1.3537   3.2887   1.4742 -0.4012544 2.001452 
1 1 1   44    2    7 o   5.2818   1.1830   0.3248   0.1414   0.3714   0.1967   0.2749   0.2035   5.6204   1.6455   4.9431   1.7002 0.6773133 2.366078 
1 1 1   44    2    8 o   6.4403   1.0624   0.4820   0.1349   0.5496   0.1890   0.4117   0.1927   6.9612   1.4065   5.9195   1.5926 1.041669 2.124758 
1 1 1   44    2    9 o   8.5021   0.8727   0.8020   0.1415   0.6542   0.2053   0.9358   0.1954   7.6034   1.4026   9.4009   1.0390 -1.797552 1.745496 
1 1 1   44    2   10 o   13.771   0.5875   2.0037   0.1565   1.8155   0.2481   2.1282   0.2017   13.151   0.9431   14.392   0.7007 -1.240996 1.174927 
1 1 1   44    2   11 o   5.1075   1.1478   0.3024   0.1342   0.3759   0.1917   0.2316   0.1880   5.6223   1.6177   4.5927   1.6287 1.029602 2.295627 
1 1 1   44    2   12 o   6.8600   1.0313   0.5434   0.1374   0.4684   0.1902   0.6251   0.1986   6.3135   1.5221   7.4064   1.3918 -1.092892 2.062503 
1 1 1   44    2   13 o   6.4916   1.0692   0.4970   0.1366   0.5500   0.1913   0.4419   0.1950   6.8999   1.4339   6.0833   1.5864 0.8165512 2.138367 
1 1 1   44    2   14 o   9.9849   0.6570   1.0542   0.1306   0.9519   0.1855   1.1549   0.1840   9.4745   0.9788   10.495   0.8766 -1.020812 1.313911 
1 1 1   44    2   15 o   3.2736   1.0081   0.0062   0.1252   0.0669   0.1780  -0.0532   0.1762   3.5435   1.4868   3.0036   1.3616 0.5398834 2.016103 
1 1 1   44    2   16 o   12.754   0.4844   1.6792   0.1235   1.6925   0.1718   1.6650   0.1776   12.815   0.6703   12.694   0.6994 0.1212311 0.9687461 
1 1 1   44    2   17 o   3.4928   1.0193   0.0664   0.1191   0.1460   0.1690  -0.0121   0.1678   3.9056   1.5137   3.0799   1.3656 0.8257358 2.038615 
1 1 1   44    2   18 o   4.4386   1.0666   0.2280   0.1151   0.2840   0.1618   0.1706   0.1639   4.8527   1.5087   4.0245   1.5081 0.8282423 2.133220 
1 1 1   44    2   19 o   3.9842   1.0465   0.1687   0.1124   0.1256   0.1573   0.2137   0.1607   3.6821   1.4522   4.2863   1.5072 -0.6042078 2.092969 
1 1 1   44    2   20 o   5.2720   0.9964   0.3390   0.1071   0.3335   0.1502   0.3447   0.1527   5.2301   1.4058   5.3140   1.4124 -0.8391142E-01 1.992765 
1 1 1   44    2   21 o   11.255   0.4874   1.3161   0.1093   1.2162   0.1470   1.4394   0.1634   10.787   0.6815   11.723   0.6969 -0.9361553 0.9747838 
1 1 1   44    2   22 f   3.4128   0.9655   0.1070   0.0998   0.1248   0.1459   0.0913   0.1368   3.5415   1.3980   3.2842   1.3320 0.2573178 1.930991 
1 1 1   44    2   23 o   3.4057   0.9461   0.1138   0.0956   0.0733   0.1366   0.1527   0.1338   3.1489   1.3108   3.6625   1.3646 -0.5135398 1.892213 
1 1 1   44    2   24 o   6.6995   0.7207   0.5038   0.0963   0.4638   0.1301   0.5522   0.1431   6.4109   1.0146   6.9881   1.0239 -0.5772829 1.441441 
1 1 1   44    2   25 o   2.3939   0.7887  -0.0760   0.0933  -0.1027   0.1328  -0.0499   0.1312   2.3047   1.0877   2.4831   1.1424 -0.1784043 1.577397 
1 1 1   44    2   26 f   3.8162   0.9126   0.1737   0.0843   0.1261   0.1163   0.2265   0.1224   3.3855   1.2700   4.2468   1.3109 -0.8612783 1.825173 
1 1 1   44    2   27 o   4.4119   0.8787   0.2405   0.0812   0.2127   0.1143   0.2689   0.1155   4.1431   1.2639   4.6807   1.2212 -0.5375857 1.757491 
1 1 1   44    2   28 o   3.9282   0.8825   0.1886   0.0776   0.1868   0.1034   0.1910   0.1172   3.9195   1.2037   3.9368   1.2909 -0.1731992E-01 1.765014 
1 1 1   44    2   29 o   8.3912   0.4132   0.7368   0.0690   0.7750   0.0950   0.6941   0.1004   8.6418   0.5498   8.1405   0.6169 0.5012693 0.8263383 
1 1 1   44    2   30 f   2.6160   0.7917   0.0097   0.0796   0.0821   0.1035  -0.0949   0.1245   2.9850   1.1778   2.2470   1.0583 0.7379634 1.583374 
1 1 1   44    2   31 o   7.2138   0.4590   0.5423   0.0659   0.4839   0.0884   0.6155   0.0989   6.7789   0.6517   7.6487   0.6464 -0.8698916 0.9179485 
1 1 1   44    2   32 o   2.9776   0.7933   0.0823   0.0661   0.0400   0.0902   0.1315   0.0972   2.5726   1.0674   3.3825   1.1739 -0.8099742 1.586642 
1 1 1   44    2   33 o   5.9683   0.5114   0.3816   0.0605   0.4017   0.0820   0.3576   0.0897   6.1700   0.6646   5.7666   0.7776 0.4034266 1.022886 
1 1 1   44    2   34 o   2.7283   0.7593   0.0601   0.0616   0.0309   0.0846   0.0930   0.0899   2.4531   1.0270   3.0035   1.1187 -0.5503805 1.518619 
1 1 1   44    2   35 o   3.3062   0.7280   0.1262   0.0532   0.1308   0.0720   0.1207   0.0790   3.3655   0.9986   3.2469   1.0595 0.1186054 1.455919 
1 1 1   44    2   36 o   3.1501   0.7280   0.1127   0.0533   0.1281   0.0726   0.0948   0.0785   3.3312   1.0059   2.9691   1.0526 0.3621571 1.455958 
1 1 1   44    2   37 o   3.7482   0.6713   0.1616   0.0505   0.1489   0.0706   0.1750   0.0723   3.5912   0.9625   3.9051   0.9361 -0.3139257 1.342648 
1 1 1   44    2   38 f   2.2102   0.6714   0.0090   0.0530  -0.0048   0.0702   0.0272   0.0809   2.0325   0.8941   2.3880   1.0020 -0.3554513 1.342886 
1 1 1   44    2   39 o   2.4863   0.6793   0.0479   0.0498   0.0829   0.0707   0.0137   0.0700   2.8093   0.9988   2.1633   0.9211 0.6460476 1.358686 
1 1 1   44    2   40 o   1.7596   0.5758  -0.0466   0.0483  -0.0601   0.0666  -0.0317   0.0701   1.6565   0.7784   1.8627   0.8486 -0.2061768 1.151574 
1 1 1   44    2   41 o   2.0467   0.6088   0.0140   0.0425   0.0267   0.0612   0.0022   0.0592   2.1643   0.8865   1.9292   0.8346 0.2351564 1.217588 
1 1 1   44    3    0 o   7.0578   1.1205   0.5947   0.1949   0.5947   0.1949   0.5947   0.1949   7.0578   1.5847   7.0578   1.5847 0.000000 0.000000 
1 1 1   44    3    1 o   5.8698   1.1232   0.3946   0.1407   0.2456   0.1883   0.5830   0.2117   4.6829   1.6328   7.0567   1.5428 -2.373844 2.246336 
1 1 1   44    3    2 o   3.6860   1.1023   0.0598   0.1413   0.1043   0.1934   0.0088   0.2069   3.8592   1.5775   3.5128   1.5402 0.3464630 2.204684 
1 1 1   44    3    3 o   5.8772   1.1494   0.4074   0.1427   0.3004   0.1953   0.5299   0.2090   5.0643   1.6659   6.6901   1.5842 -1.625791 2.298883 
1 1 1   44    3    4 o   8.9090   0.9238   0.9217   0.1506   1.1077   0.1994   0.6741   0.2300   10.241   0.9734   7.5768   1.5704 2.664293 1.847630 
1 1 1   44    3    5 o   5.3821   1.1554   0.3451   0.1352   0.3281   0.1892   0.3629   0.1934   5.2555   1.6311   5.5087   1.6369 -0.2532749 2.310874 
1 1 1   44    3    6 o   4.0821   1.1331   0.1464   0.1360   0.1063   0.1889   0.1895   0.1958   3.8322   1.5616   4.3321   1.6422 -0.4999046 2.266142 
1 1 1   44    3    7 o   5.5916   1.1265   0.3742   0.1322   0.3945   0.1846   0.3529   0.1895   5.7544   1.5634   5.4287   1.6222 0.3256431 2.252975 
1 1 1   44    3    8 o   3.6170   1.0653   0.0733   0.1288   0.0304   0.1872   0.1119   0.1775   3.4444   1.4874   3.7896   1.5256 -0.3452163 2.130659 
1 1 1   44    3    9 o   8.9180   0.6866   0.8442   0.1222   0.7900   0.1731   0.8981   0.1727   8.6144   1.0044   9.2216   0.9364 -0.6071768 1.373197 
1 1 1   44    3   10 o   5.0616   1.0765   0.3036   0.1196   0.2451   0.1710   0.3595   0.1673   4.6148   1.5589   5.5085   1.4849 -0.8936739 2.152903 
1 1 1   44    3   11 o   11.161   0.5524   1.2999   0.1228   1.4241   0.1735   1.1751   0.1739   11.719   0.7403   10.603   0.8201 1.116466 1.104827 
1 1 1   44    3   12 o   10.826   0.5693   1.2341   0.1202   0.9176   0.1672   1.5729   0.1730   9.3212   0.8969   12.332   0.7015 -3.010308 1.138672 
1 1 1   44    3   13 o   4.8316   1.0691   0.2789   0.1147   0.2746   0.1628   0.2830   0.1615   4.7978   1.5175   4.8654   1.5064 -0.6761169E-01 2.138256 
1 1 1   44    3   14 o   7.8501   0.7370   0.6695   0.1153   0.7051   0.1596   0.6307   0.1667   8.1013   0.9848   7.5989   1.0967 0.5023894 1.474006 
1 1 1   44    3   15 o   8.9792   0.6148   0.8555   0.1103   0.8044   0.1544   0.9088   0.1576   8.6944   0.8878   9.2641   0.8507 -0.5697031 1.229618 
1 1 1   44    3   16 o   3.1085   0.9533   0.0248   0.1101   0.0003   0.1580   0.0480   0.1536   3.0117   1.3315   3.2054   1.3646 -0.1937633 1.906534 
1 1 1   44    3   17 f   7.4011   0.7612   0.6098   0.1119   0.6596   0.1547   0.5551   0.1620   7.7724   0.9949   7.0298   1.1523 0.7425742 1.522385 
1 1 1   44    3   18 o   4.6789   1.0392   0.2745   0.1083   0.2638   0.1534   0.2851   0.1530   4.5924   1.4753   4.7654   1.4641 -0.1730223 2.078461 
1 1 1   44    3   19 o   6.7513   0.7983   0.5228   0.1050   0.4694   0.1474   0.5778   0.1496   6.3067   1.2119   7.1958   1.0394 -0.8891001 1.596596 
1 1 1   44    3   20 o   5.0063   0.9812   0.3193   0.1035   0.3815   0.1452   0.2552   0.1475   5.5494   1.3250   4.4633   1.4476 1.086098 1.962427 
1 1 1   44    3   21 f   8.5447   0.5848   0.7916   0.0998   0.7772   0.1373   0.8078   0.1454   8.4762   0.8097   8.6132   0.8439 -0.1369724 1.169534 
1 1 1   44    3   22 o   3.3732   0.9277   0.1035   0.0930   0.0331   0.1249   0.1911   0.1394   2.8182   1.2159   3.9282   1.4013 -1.109987 1.855334 
1 1 1   44    3   23 o   2.9746   0.8781   0.0400   0.0910  -0.0381   0.1235   0.1325   0.1345   2.4600   1.1222   3.4892   1.3508 -1.029204 1.756123 
1 1 1   44    3   24 o   3.0138   0.8773   0.0667   0.0857   0.0329   0.1168   0.1060   0.1260   2.7528   1.1815   3.2748   1.2971 -0.5219758 1.754517 
1 1 1   44    3   25 o   5.5426   0.7748   0.3587   0.0841   0.2999   0.1180   0.4195   0.1200   4.9650   1.1998   6.1203   0.9807 -1.155301 1.549639 
1 1 1   44    3   26 o   6.3438   0.5897   0.4359   0.0746   0.4175   0.1014   0.4577   0.1103   6.2083   0.8164   6.4792   0.8511 -0.2708964 1.179381 
1 1 1   44    3   27 o   2.4648   0.7715  -0.0144   0.0765  -0.0644   0.1044   0.0437   0.1125   2.1459   0.9996   2.7836   1.1756 -0.6376863 1.543099 
1 1 1   44    3   28 o   2.0388   0.6918  -0.1266   0.0813  -0.1246   0.1154  -0.1286   0.1145   2.0505   0.9831   2.0271   0.9736 0.2346873E-01 1.383650 
1 1 1   44    3   29 o   2.5420   0.7749   0.0142   0.0725  -0.0218   0.1005   0.0531   0.1046   2.2994   1.0362   2.7847   1.1524 -0.4853003 1.549723 
1 1 1   44    3   30 o   2.5638   0.7646   0.0271   0.0678  -0.0044   0.0926   0.0635   0.0996   2.3076   1.0198   2.8200   1.1396 -0.5123529 1.529264 
1 1 1   44    3   31 o   2.6814   0.7514   0.0394   0.0683   0.1172   0.0888  -0.0737   0.1070   3.2267   1.1215   2.1361   1.0005 1.090584 1.502874 
1 1 1   44    3   32 o   4.8180   0.6274   0.2557   0.0586   0.1985   0.0792   0.3250   0.0872   4.1469   0.9711   5.4890   0.7947 -1.342073 1.254845 
1 1 1   44    3   33 o   2.1751   0.6792  -0.0165   0.0602   0.0300   0.0831  -0.0679   0.0873   2.4305   1.0175   1.9196   0.8999 0.5109924 1.358398 
1 1 1   44    3   34 o   2.7401   0.7324   0.0682   0.0559   0.0407   0.0767   0.0995   0.0817   2.4512   0.9963   3.0289   1.0737 -0.5776980 1.464748 
1 1 1   44    3   35 o   3.7886   0.6195   0.1643   0.0495   0.2396   0.0693   0.0854   0.0709   4.7401   0.7306   2.8370   1.0006 1.903087 1.238926 
1 1 1   44    3   36 o   3.4272   0.6620   0.1353   0.0467   0.1428   0.0629   0.1261   0.0695   3.5425   0.8891   3.3120   0.9811 0.2305100 1.324006 
1 1 1   44    3   37 o   2.8386   0.7019   0.0856   0.0490   0.0803   0.0656   0.0922   0.0736   2.7552   0.9637   2.9220   1.0207 -0.1667969 1.403750 
1 1 1   44    3   38 o   4.0943   0.5604   0.1831   0.0446   0.1130   0.0604   0.2671   0.0661   3.1543   0.9082   5.0343   0.6569 -1.879980 1.120879 
1 1 1   44    3   39 o   3.2891   0.6308   0.1231   0.0433   0.1520   0.0611   0.0938   0.0615   3.6733   0.8484   2.9049   0.9338 0.7684393 1.261632 
1 1 1   44    4    0 o   3.2821   1.2841   0.1754   0.1718   0.1754   0.1718   0.1754   0.1718   3.2821   1.8161   3.2821   1.8161 0.000000 0.000000 
1 1 1   44    4    1 o   3.8859   1.0480   0.1358   0.1170   0.2155   0.1668   0.0585   0.1643   4.3771   1.5358   3.3947   1.4265 0.9824028 2.096075 
1 1 1   44    4    2 o   4.2559   1.0555   0.1907   0.1171   0.2895   0.1652   0.0909   0.1660   4.9327   1.5229   3.5791   1.4620 1.353623 2.111072 
1 1 1   44    4    3 o   11.911   0.5147   1.4697   0.1225   1.3734   0.1707   1.5716   0.1757   11.501   0.7423   12.320   0.7131 -0.8194714 1.029329 
1 1 1   44    4    4 o   6.3083   0.9930   0.4709   0.1262   0.6020   0.1753   0.3301   0.1817   7.4025   1.1842   5.2141   1.5944 2.188431 1.986085 
1 1 1   44    4    5 o   3.0245   0.9701  -0.0561   0.1283  -0.0101   0.1758  -0.1086   0.1878   3.1538   1.3980   2.8952   1.3454 0.2585618 1.940250 
1 1 1   44    4    6 o   11.084   0.5763   1.2964   0.1268   1.4217   0.1756   1.1598   0.1833   11.686   0.7512   10.482   0.8742 1.204470 1.152642 
1 1 1   44    4    7 o   7.1032   0.9670   0.5771   0.1343   0.4877   0.1822   0.6834   0.1988   6.3977   1.4562   7.8088   1.2727 -1.411076 1.933995 
1 1 1   44    4    8 o   9.3269   0.6940   0.9552   0.1253   1.1714   0.1735   0.7193   0.1812   10.553   0.8219   8.1008   1.1184 2.452232 1.387931 
1 1 1   44    4    9 o   7.7559   0.8070   0.6671   0.1237   0.6927   0.1657   0.6349   0.1861   7.9884   1.0368   7.5235   1.2370 0.4649491 1.614059 
1 1 1   44    4   10 o   2.9327   0.9288  -0.0223   0.1124  -0.0185   0.1540  -0.0266   0.1644   2.9063   1.2970   2.9591   1.3298 -0.5279040E-01 1.857592 
1 1 1   44    4   11 o   4.5859   1.0243   0.2476   0.1176   0.0880   0.1727   0.3858   0.1606   3.5364   1.4729   5.6355   1.4239 -2.099166 2.048644 
1 1 1   44    4   12 o   4.7911   0.9720   0.2772   0.1072   0.4108   0.1493   0.1349   0.1540   5.8858   1.3032   3.6964   1.4426 2.189408 1.944021 
1 1 1   44    4   13 o   15.534   0.3812   2.4818   0.1183   2.5323   0.1647   2.4280   0.1700   15.709   0.5243   15.359   0.5535 0.3495464 0.7623594 
1 1 1   44    4   14 o   2.7774   0.8751  -0.0458   0.1057   0.0731   0.1434  -0.1873   0.1564   3.2332   1.3442   2.3216   1.1207 0.9115522 1.750123 
1 1 1   44    4   15 o   3.8296   0.9756   0.1642   0.1004   0.2382   0.1382   0.0814   0.1461   4.3798   1.3993   3.2795   1.3597 1.100248 1.951113 
1 1 1   44    4   16 o   3.6896   0.9823   0.1523   0.0986   0.1358   0.1353   0.1710   0.1442   3.5516   1.3594   3.8276   1.4184 -0.2760460 1.964644 
1 1 1   44    4   17 o   3.0699   0.9112   0.0636   0.0953   0.0887   0.1312   0.0356   0.1387   3.1968   1.3017   2.9429   1.2755 0.2538843 1.822479 
1 1 1   44    4   18 o   3.7196   0.9528   0.1620   0.0937   0.2142   0.1309   0.1070   0.1342   4.1201   1.3641   3.3190   1.3305 0.8010747 1.905548 
1 1 1   44    4   19 o   2.9924   0.8929   0.0480   0.0942  -0.0162   0.1339   0.1108   0.1324   2.6490   1.1948   3.3358   1.3272 -0.6867712 1.785747 
1 1 1   44    4   20 o   8.0416   0.5549   0.6981   0.0886   0.6006   0.1245   0.7980   0.1260   7.4318   0.8374   8.6513   0.7284 -1.219540 1.109886 
1 1 1   44    4   21 o   5.4974   0.7811   0.3582   0.0842   0.4915   0.1206   0.2318   0.1175   6.6794   0.9031   4.3153   1.2746 2.364183 1.562131 
1 1 1   44    4   22 o   6.7112   0.6194   0.4942   0.0827   0.4403   0.1164   0.5491   0.1176   6.3091   0.9228   7.1133   0.8264 -0.8041973 1.238738 
1 1 1   44    4   23 o   3.2500   0.8816   0.1100   0.0804   0.1173   0.1120   0.1022   0.1155   3.3013   1.2447   3.1988   1.2489 0.1025074 1.763254 
1 1 1   44    4   24 o   3.2253   0.8795   0.0901   0.0836   0.1756   0.1257   0.0223   0.1119   3.7992   1.3331   2.6514   1.1476 1.147870 1.758967 
1 1 1   44    4   25 o   7.2420   0.5292   0.5623   0.0763   0.5051   0.1079   0.6196   0.1079   6.8468   0.7879   7.6371   0.7066 -0.7902875 1.058338 
1 1 1   44    4   26 f   3.1965   0.8475   0.0960   0.0776   0.0264   0.1080   0.1702   0.1115   2.6408   1.1349   3.7523   1.2590 -1.111504 1.694984 
1 1 1   44    4   27 o   3.6921   0.8650   0.1469   0.0787   0.0683   0.1039   0.2528   0.1206   2.8845   1.1646   4.4998   1.2793 -1.615249 1.729981 
1 1 1   44    4   28 o   4.4644   0.8477   0.2436   0.0775   0.2233   0.1100   0.2638   0.1094   4.2615   1.2248   4.6672   1.1724 -0.4056311 1.695474 
1 1 1   44    4   29 o   2.3400   0.7370  -0.0134   0.0707   0.0173   0.0942  -0.0529   0.1070   2.4556   1.0577   2.2244   1.0267 0.2312527 1.474012 
1 1 1   44    4   30 f   2.4042   0.7428   0.0065   0.0676   0.0129   0.0927  -0.0007   0.0987   2.4131   1.0444   2.3954   1.0566 0.1777124E-01 1.485657 
1 1 1   44    4   31 f   2.9340   0.7323   0.0795   0.0603   0.1528   0.0829  -0.0032   0.0880   3.6044   1.0719   2.2636   0.9981 1.340748 1.464653 
1 1 1   44    4   32 o   6.6425   0.3978   0.4550   0.0526   0.4079   0.0711   0.5124   0.0783   6.2620   0.5674   7.0229   0.5577 -0.7609682 0.7956525 
1 1 1   44    4   33 o   3.3953   0.6745   0.1144   0.0558   0.0173   0.0749   0.2362   0.0838   2.2479   0.9547   4.5426   0.9532 -2.294694 1.349084 
1 1 1   44    4   34 o   2.4352   0.6940   0.0385   0.0526   0.0152   0.0718   0.0655   0.0774   2.1959   0.9339   2.6746   1.0270 -0.4787285 1.388078 
1 1 1   44    4   35 o   1.8520   0.6005  -0.0379   0.0507  -0.0197   0.0695  -0.0587   0.0742   1.9249   0.8648   1.7792   0.8333 0.1456163 1.200986 
1 1 1   44    4   36 o   2.3834   0.6517   0.0412   0.0470   0.0796   0.0638  -0.0044   0.0696   2.7393   0.9512   2.0274   0.8911 0.7119174 1.303390 
1 1 1   44    4   37 o   2.1047   0.6070   0.0194   0.0419  -0.0112   0.0590   0.0505   0.0595   1.8257   0.8095   2.3837   0.9048 -0.5580463 1.214061 
1 1 1   44    5    0 o   3.6957   1.3125   0.2331   0.1670   0.2331   0.1670   0.2331   0.1670   3.6957   1.8562   3.6957   1.8562 0.000000 0.000000 
1 1 1   44    5    1 o   7.4858   0.7456   0.6156   0.1109   0.5300   0.1539   0.7079   0.1598   6.9057   1.1145   8.0660   0.9907 -1.160353 1.491126 
1 1 1   44    5    2 o   11.040   0.5155   1.2772   0.1138   1.2718   0.1610   1.2826   0.1610   11.015   0.7307   11.064   0.7275 -0.4907799E-01 1.031097 
1 1 1   44    5    3 o   10.442   0.5383   1.1472   0.1123   1.2127   0.1607   1.0846   0.1570   10.742   0.7481   10.141   0.7743 0.6005974 1.076645 
1 1 1   44    5    4 o   4.2652   1.0497   0.2170   0.1102   0.2345   0.1558   0.1995   0.1558   4.3949   1.4881   4.1355   1.4810 0.2594323 2.099456 
1 1 1   44    5    5 o   8.6460   0.6464   0.8107   0.1109   0.7136   0.1586   0.9035   0.1551   8.0895   0.9805   9.2026   0.8426 -1.113130 1.292797 
1 1 1   44    5    6 o   2.6964   0.8857  -0.0990   0.1162  -0.0179   0.1676  -0.1740   0.1612   2.9816   1.3410   2.4113   1.1575 0.5702567 1.771463 
1 1 1   44    5    7 o   5.3658   1.0401   0.3607   0.1153   0.4083   0.1671   0.3176   0.1592   5.7145   1.4576   5.0171   1.4841 0.6973805 2.080135 
1 1 1   44    5    8 o   9.7873   0.5669   1.0227   0.1107   0.9798   0.1601   1.0620   0.1532   9.5632   0.8368   10.011   0.7649 -0.4482355 1.133706 
1 1 1   44    5    9 o   8.0147   0.7096   0.7105   0.1137   0.7172   0.1612   0.7039   0.1606   8.0547   1.0004   7.9748   1.0068 0.7986689E-01 1.419266 
1 1 1   44    5   10 o   4.5357   1.0688   0.2597   0.1142   0.2099   0.1547   0.3195   0.1695   4.1356   1.4762   4.9359   1.5461 -0.8002744 2.137647 
1 1 1   44    5   11 o   4.5619   1.0376   0.2677   0.1073   0.2735   0.1528   0.2621   0.1507   4.6047   1.4716   4.5191   1.4631 0.8556938E-01 2.075145 
1 1 1   44    5   12 o   2.6136   0.8578  -0.0956   0.1085   0.0163   0.1642  -0.1821   0.1444   3.0347   1.3475   2.1926   1.0618 0.8420527 1.715534 
1 1 1   44    5   13 o   6.4278   0.7792   0.4803   0.0978   0.4492   0.1389   0.5108   0.1377   6.1351   1.1742   6.7204   1.0246 -0.5853300 1.558354 
1 1 1   44    5   14 o   3.0898   0.9153   0.0695   0.0951   0.0700   0.1351   0.0690   0.1341   3.0957   1.2969   3.0839   1.2920 0.1179194E-01 1.830598 
1 1 1   44    5   15 o   6.6193   0.7434   0.5036   0.0955   0.5157   0.1289   0.4889   0.1421   6.8104   0.9467   6.4281   1.1465 0.3822827 1.486837 
1 1 1   44    5   16 o   7.7421   0.5692   0.6493   0.0879   0.6922   0.1231   0.6046   0.1255   8.0310   0.7664   7.4532   0.8418 0.5778308 1.138433 
1 1 1   44    5   17 o   7.6142   0.5681   0.6258   0.0865   0.6031   0.1200   0.6502   0.1247   7.4713   0.8030   7.7571   0.8039 -0.2857785 1.136271 
1 1 1   44    5   18 o   3.1083   0.8821   0.0866   0.0840   0.1061   0.1176   0.0663   0.1200   3.2369   1.2611   2.9797   1.2336 0.2571907 1.764155 
1 1 1   44    5   19 o   3.2271   0.8628   0.1009   0.0805   0.1664   0.1126   0.0325   0.1150   3.7176   1.2653   2.7365   1.1734 0.9811003 1.725697 
1 1 1   44    5   20 o   4.2021   0.8225   0.2086   0.0767   0.1129   0.1054   0.3159   0.1117   3.2419   1.2106   5.1622   1.1136 -1.920315 1.644937 
1 1 1   44    5   21 o   3.0699   0.8433   0.0915   0.0743   0.0793   0.1043   0.1041   0.1059   2.9694   1.1790   3.1704   1.2060 -0.2010283 1.686558 
1 1 1   44    5   22 o   4.9096   0.7386   0.2795   0.0719   0.2107   0.1005   0.3519   0.1030   4.1734   1.1618   5.6458   0.9125 -1.472470 1.477246 
1 1 1   44    5   23 o   2.7607   0.8215   0.0431   0.0772   0.0598   0.1124   0.0282   0.1061   2.8866   1.1946   2.6347   1.1281 0.2519279 1.643080 
1 1 1   44    5   24 o   7.3099   0.5109   0.5739   0.0737   0.4816   0.1053   0.6628   0.1033   6.6856   0.7875   7.9342   0.6510 -1.248594 1.021765 
1 1 1   44    5   25 o   3.5942   0.8581   0.1525   0.0734   0.1348   0.1019   0.1716   0.1058   3.4204   1.2005   3.7680   1.2264 -0.3475657 1.716155 
1 1 1   44    5   26 o   2.6424   0.7988   0.0275   0.0731   0.0135   0.0931   0.0500   0.1181   2.4206   1.0470   2.8643   1.2068 -0.4437847 1.597655 
1 1 1   44    5   27 o   2.5260   0.7546   0.0281   0.0662   0.0516   0.0914   0.0023   0.0961   2.6676   1.0864   2.3845   1.0475 0.2831044 1.509136 
1 1 1   44    5   28 o   2.7140   0.7666   0.0588   0.0634   0.0769   0.0884   0.0397   0.0909   2.8504   1.0970   2.5777   1.0710 0.2727156 1.533132 
1 1 1   44    5   29 o   4.1188   0.7457   0.2007   0.0621   0.1732   0.0888   0.2269   0.0868   3.8163   1.1023   4.4212   1.0047 -0.6049421 1.491448 
1 1 1   44    5   30 o   3.1293   0.7451   0.1034   0.0584   0.0498   0.0813   0.1606   0.0840   2.5696   1.0332   3.6890   1.0739 -1.119469 1.490218 
1 1 1   44    5   31 o   2.2769   0.6896   0.0101   0.0571   0.0392   0.0797  -0.0206   0.0819   2.4683   1.0113   2.0855   0.9377 0.3828199 1.379127 
1 1 1   44    5   32 o   3.4860   0.7217   0.1427   0.0541   0.1624   0.0729   0.1184   0.0808   3.7477   0.9667   3.2243   1.0719 0.5233824 1.443393 
1 1 1   44    5   33 o   3.6381   0.6280   0.1505   0.0456   0.1271   0.0638   0.1748   0.0651   3.3338   0.9249   3.9425   0.8499 -0.6086850 1.256100 
1 1 1   44    5   34 o   2.3627   0.6555   0.0443   0.0452   0.0390   0.0627   0.0501   0.0652   2.2966   0.9134   2.4289   0.9404 -0.1322300 1.310948 
1 1 1   44    5   35 o   2.4105   0.6233   0.0431   0.0429  -0.0066   0.0592   0.0979   0.0622   1.8639   0.8206   2.9571   0.9383 -1.093223 1.246505 
1 1 1   44    5   36 o   2.2631   0.6493   0.0030   0.0468  -0.0408   0.0575   0.0885   0.0805   1.6110   0.7471   2.9152   1.0623 -1.304206 1.298645 
1 1 1   44    6    0 o   1.8331   0.9015  -0.0869   0.1577  -0.0869   0.1577  -0.0869   0.1577   1.8331   1.2749   1.8331   1.2749 0.000000 0.000000 
1 1 1   44    6    1 f   9.4825   0.5350   0.9600   0.1014   1.0152   0.1450   0.9072   0.1418   9.7600   0.7431   9.2051   0.7700 0.5548887 1.070087 
1 1 1   44    6    2 f   6.8458   0.7636   0.5376   0.1008   0.6415   0.1457   0.4420   0.1397   7.6023   0.9581   6.0893   1.1892 1.513010 1.527169 
1 1 1   44    6    3 o   4.1316   1.0108   0.2146   0.1024   0.2493   0.1453   0.1802   0.1445   4.3979   1.4369   3.8653   1.4221 0.5325179 2.021624 
1 1 1   44    6    4 o   9.3960   0.5291   0.9433   0.0994   0.9582   0.1417   0.9288   0.1395   9.4690   0.7483   9.3229   0.7483 0.1461086 1.058298 
1 1 1   44    6    5 o   5.6951   0.8868   0.3964   0.0985   0.4522   0.1427   0.3456   0.1361   6.1299   1.2066   5.2604   1.2999 0.8695517 1.773582 
1 1 1   44    6    6 o   8.2576   0.6044   0.7445   0.0995   0.7371   0.1462   0.7509   0.1357   8.1876   0.8930   8.3276   0.8147 -0.1400347 1.208839 
1 1 1   44    6    7 o   3.2155   0.9380   0.0874   0.0976   0.0882   0.1388   0.0866   0.1372   3.2248   1.3305   3.2062   1.3225 0.1861119E-01 1.875939 
1 1 1   44    6    8 o   3.9674   0.9965   0.1962   0.0995   0.2014   0.1427   0.1911   0.1390   4.0066   1.4190   3.9283   1.3994 0.7835770E-01 1.993002 
1 1 1   44    6    9 o   6.3705   0.8327   0.4752   0.1026   0.3532   0.1383   0.6249   0.1531   5.3125   1.3082   7.4284   1.0306 -2.115852 1.665352 
1 1 1   44    6   10 o   8.0588   0.5993   0.7113   0.0954   0.5915   0.1346   0.8320   0.1352   7.3144   0.9204   8.8033   0.7679 -1.488937 1.198660 
1 1 1   44    6   11 o   3.2892   0.9323   0.0942   0.0961   0.0306   0.1341   0.1612   0.1376   2.8747   1.2504   3.7037   1.3831 -0.8289990 1.864501 
1 1 1   44    6   12 o   2.6726   0.8464  -0.0142   0.0940   0.0330   0.1365  -0.0568   0.1296   2.9040   1.2622   2.4411   1.1279 0.4629097 1.692723 
1 1 1   44    6   13 o   4.0482   0.9547   0.2049   0.0907   0.1895   0.1268   0.2210   0.1297   3.9160   1.3424   4.1804   1.3579 -0.2643893 1.909446 
1 1 1   44    6   14 o   4.8968   0.8788   0.2951   0.0869   0.2473   0.1210   0.3460   0.1248   4.4460   1.2874   5.3476   1.1966 -0.9015741 1.757590 
1 1 1   44    6   15 o   4.8298   0.8260   0.2813   0.0790   0.2595   0.1103   0.3042   0.1133   4.6197   1.1871   5.0399   1.1489 -0.4201822 1.652047 
1 1 1   44    6   16 f   7.5314   0.5097   0.6037   0.0767   0.5982   0.1058   0.6098   0.1113   7.5053   0.7051   7.5576   0.7363 -0.5226612E-01 1.019409 
1 1 1   44    6   17 o   5.3843   0.7305   0.3353   0.0758   0.3087   0.1054   0.3637   0.1090   5.1393   1.0612   5.6293   1.0042 -0.4899454 1.461009 
1 1 1   44    6   18 o   3.1867   0.8505   0.0994   0.0766   0.0475   0.1067   0.1545   0.1100   2.7630   1.1548   3.6103   1.2489 -0.8473673 1.700967 
1 1 1   44    6   19 o   4.0380   0.8435   0.1963   0.0752   0.1382   0.1048   0.2582   0.1081   3.4562   1.2169   4.6198   1.1684 -1.163663 1.687025 
1 1 1   44    6   20 o   8.4653   0.4423   0.7594   0.0740   0.6506   0.1070   0.8588   0.1023   7.8413   0.6824   9.0892   0.5629 -1.247938 0.8846651 
1 1 1   44    6   21 o   2.5689   0.7912   0.0138   0.0764   0.0256   0.1072   0.0017   0.1088   2.6290   1.1303   2.5088   1.1075 0.1201859 1.582472 
1 1 1   44    6   22 o   6.2716   0.5778   0.4261   0.0725   0.4264   0.1013   0.4258   0.1036   6.2796   0.8067   6.2636   0.8273 0.1599503E-01 1.155535 
1 1 1   44    6   23 o   2.3851   0.7480  -0.0091   0.0716  -0.0346   0.0998   0.0179   0.1027   2.2274   1.0141   2.5427   1.0999 -0.3152049 1.496085 
1 1 1   44    6   24 o   4.2221   0.8010   0.2142   0.0689   0.2168   0.0939   0.2113   0.1015   4.2692   1.0946   4.1749   1.1697 0.9430408E-01 1.601947 
1 1 1   44    6   25 o   3.1666   0.8152   0.1077   0.0692   0.1428   0.0912   0.0602   0.1062   3.4889   1.1386   2.8443   1.1670 0.6445601 1.630428 
1 1 1   44    6   26 o   2.3134   0.7078   0.0085   0.0606   0.0246   0.0848  -0.0083   0.0867   2.4097   1.0193   2.2171   0.9824 0.1925900 1.415670 
1 1 1   44    6   27 o   2.3121   0.7010   0.0137   0.0582  -0.0011   0.0815   0.0290   0.0830   2.2008   0.9659   2.4233   1.0161 -0.2224896 1.401933 
1 1 1   44    6   28 o   2.5632   0.7091   0.0449   0.0554  -0.0010   0.0764   0.0959   0.0804   2.1383   0.9367   2.9882   1.0648 -0.8499486 1.418138 
1 1 1   44    6   29 o   2.8270   0.7015   0.0826   0.0502   0.1120   0.0717   0.0542   0.0703   3.1405   1.0081   2.5135   0.9757 0.6269753 1.402990 
1 1 1   44    6   30 o   3.0486   0.6894   0.1043   0.0479   0.1207   0.0676   0.0878   0.0678   3.2463   0.9686   2.8509   0.9812 0.3953934 1.378722 
1 1 1   44    6   31 f   2.4807   0.6516   0.0548   0.0447   0.0841   0.0623   0.0237   0.0642   2.7870   0.9412   2.1744   0.9014 0.6126301 1.303206 
1 1 1   44    6   32 o   3.1416   0.5995   0.1102   0.0421   0.1690   0.0591   0.0494   0.0601   3.9070   0.7840   2.3763   0.9072 1.530720 1.199045 
1 1 1   44    6   33 o   2.7146   0.6364   0.0781   0.0411   0.1021   0.0589   0.0553   0.0573   3.0106   0.9053   2.4186   0.8947 0.5919933 1.272821 
1 1 1   44    6   34 o   2.6716   0.7610   0.0546   0.0625   0.0434   0.0875   0.0664   0.0895   2.5730   1.0578   2.7703   1.0944 -0.1973302 1.522030 
1 1 1   44    7    0 o   2.5781   1.0851   0.1032   0.1358   0.1032   0.1358   0.1032   0.1358   2.5781   1.5345   2.5781   1.5345 0.000000 0.000000 
1 1 1   44    7    1 o   10.212   0.4268   1.0910   0.0869   1.0002   0.1223   1.1837   0.1236   9.7652   0.6263   10.659   0.5798 -0.8933754 0.8535299 
1 1 1   44    7    2 o   3.6543   0.9349   0.1575   0.0880   0.1674   0.1249   0.1478   0.1241   3.7326   1.3268   3.5760   1.3175 0.1565974 1.869858 
1 1 1   44    7    3 o   3.5178   0.9298   0.1398   0.0886   0.1572   0.1236   0.1215   0.1269   3.6496   1.3179   3.3859   1.3119 0.2636881 1.859540 
1 1 1   44    7    4 o   4.9172   0.8589   0.2944   0.0849   0.3623   0.1231   0.2329   0.1173   5.5078   1.1547   4.3265   1.2719 1.181247 1.717872 
1 1 1   44    7    5 o   3.7313   0.9521   0.1639   0.0907   0.1951   0.1371   0.1396   0.1211   3.9575   1.3919   3.5050   1.2995 0.4524961 1.904228 
1 1 1   44    7    6 o   9.9229   0.4202   1.0278   0.0834   1.0436   0.1191   1.0126   0.1168   9.9966   0.5958   9.8492   0.5928 0.1474066 0.8404768 
1 1 1   44    7    7 o   5.1410   0.8394   0.3193   0.0846   0.3062   0.1176   0.3334   0.1218   5.0281   1.1874   5.2540   1.1867 -0.2259645 1.678722 
1 1 1   44    7    8 o   4.5443   0.9026   0.2582   0.0852   0.2648   0.1134   0.2497   0.1290   4.6532   1.2084   4.4353   1.3412 0.2179561 1.805255 
1 1 1   44    7    9 o   3.7366   0.8320   0.1533   0.0804   0.2767   0.1132   0.0278   0.1141   4.7716   1.1891   2.7016   1.1639 2.070086 1.663919 
1 1 1   44    7   10 o   2.3862   0.7646  -0.0424   0.0811   0.0243   0.1133  -0.1124   0.1161   2.6747   1.1561   2.0978   1.0010 0.5768361 1.529260 
1 1 1   44    7   11 o   2.5873   0.8063   0.0048   0.0815   0.0183   0.1146  -0.0090   0.1160   2.6526   1.1549   2.5219   1.1256 0.1306589 1.612659 
1 1 1   44    7   12 o   3.3733   0.8739   0.1231   0.0788   0.1691   0.1128   0.0793   0.1101   3.7422   1.2660   3.0045   1.2049 0.7377138 1.747702 
1 1 1   44    7   13 o   2.5141   0.7964  -0.0363   0.0851   0.0530   0.1253  -0.1128   0.1159   2.9336   1.2399   2.0947   0.9997 0.8389502 1.592749 
1 1 1   44    7   14 o   2.9120   0.8581   0.0580   0.0830   0.0470   0.1156   0.0697   0.1192   2.8275   1.1928   2.9965   1.2339 -0.1690361 1.716210 
1 1 1   44    7   15 o   2.3949   0.7724  -0.0365   0.0822  -0.0233   0.1148  -0.0504   0.1178   2.4398   1.1029   2.3499   1.0818 0.8988357E-01 1.544829 
1 1 1   44    7   16 f   8.1786   0.4724   0.7070   0.0769   0.7159   0.1040   0.6963   0.1140   8.2594   0.6298   8.0978   0.7042 0.1616154 0.9447557 
1 1 1   44    7   17 o   5.0541   0.7480   0.2952   0.0748   0.3815   0.1088   0.2180   0.1029   5.8700   0.9267   4.2381   1.1745 1.631866 1.496045 
1 1 1   44    7   18 f   4.9264   0.7479   0.2837   0.0714   0.2693   0.0994   0.2991   0.1028   4.7887   1.0654   5.0640   1.0499 -0.2753534 1.495739 
1 1 1   44    7   19 o   2.6759   0.8048   0.0320   0.0756   0.0103   0.1053   0.0552   0.1087   2.5230   1.1025   2.8287   1.1727 -0.3056719 1.609579 
1 1 1   44    7   20 o   2.3639   0.7530  -0.0229   0.0754  -0.0357   0.1048  -0.0092   0.1086   2.2789   1.0381   2.4488   1.0911 -0.1698356 1.506031 
1 1 1   44    7   21 o   2.6904   0.7815   0.0422   0.0703   0.0896   0.0964  -0.0118   0.1028   3.0045   1.1484   2.3763   1.0601 0.6282017 1.562909 
1 1 1   44    7   22 o   2.4683   0.7542   0.0018   0.0708   0.0609   0.1010  -0.0552   0.0992   2.8108   1.1431   2.1257   0.9840 0.6850605 1.508332 
1 1 1   44    7   23 o   3.5130   0.7792   0.1439   0.0609   0.1277   0.0832   0.1627   0.0895   3.3264   1.0871   3.6995   1.1166 -0.3731263 1.558412 
1 1 1   44    7   24 o   2.6785   0.7285   0.0647   0.0550   0.0526   0.0760   0.0779   0.0797   2.5486   1.0083   2.8083   1.0518 -0.2597067 1.457063 
1 1 1   44    7   25 o   2.0993   0.6434  -0.0086   0.0524   0.0394   0.0735  -0.0583   0.0748   2.4089   0.9765   1.7897   0.8379 0.6192193 1.286758 
1 1 1   44    7   26 o   3.8018   0.6471   0.1650   0.0487   0.1512   0.0679   0.1795   0.0698   3.6295   0.9311   3.9742   0.8988 -0.3446686 1.294178 
1 1 1   44    7   27 o   2.3690   0.6565   0.0322   0.0485  -0.0155   0.0672   0.0840   0.0701   1.9196   0.8568   2.8184   0.9950 -0.8987814 1.313064 
1 1 1   44    7   28 o   3.7915   0.6053   0.1622   0.0449   0.1672   0.0630   0.1571   0.0639   3.8583   0.8401   3.7248   0.8718 0.1334472 1.210685 
1 1 1   44    7   29 o   2.1102   0.6234   0.0177   0.0442   0.0042   0.0613   0.0323   0.0638   1.9752   0.8521   2.2452   0.9101 -0.2699876 1.246733 
1 1 1   44    7   30 o   2.0813   0.6185   0.0152   0.0441  -0.0002   0.0631   0.0298   0.0615   1.9669   0.8567   2.1957   0.8923 -0.2288077 1.236957 
1 1 1   44    7   31 o   2.2632   0.6069   0.0384   0.0401   0.0731   0.0560   0.0019   0.0575   2.6252   0.8925   1.9012   0.8225 0.7240046 1.213726 
1 1 1   44    8    0 o   2.0143   0.9177   0.0284   0.1167   0.0284   0.1167   0.0284   0.1167   2.0143   1.2979   2.0143   1.2979 0.000000 0.000000 
1 1 1   44    8    1 o   4.9266   0.7839   0.2891   0.0758   0.3369   0.1072   0.2414   0.1071   5.3975   1.0298   4.4556   1.1821 0.9419808 1.567722 
1 1 1   44    8    2 o   5.6417   0.6776   0.3587   0.0747   0.3762   0.1046   0.3405   0.1066   5.8484   0.8943   5.4351   1.0182 0.4133000 1.355147 
1 1 1   44    8    3 o   2.5904   0.7882  -0.0021   0.0796   0.0844   0.1098  -0.0980   0.1155   3.0396   1.2087   2.1412   1.0120 0.8984020 1.576388 
1 1 1   44    8    4 o   3.4471   0.8935   0.1338   0.0803   0.1450   0.1201   0.1247   0.1079   3.5455   1.2970   3.3486   1.2292 0.1968887 1.786932 
1 1 1   44    8    5 o   7.6427   0.4802   0.6186   0.0733   0.6446   0.1023   0.5913   0.1050   7.8228   0.6538   7.4627   0.7034 0.3601146 0.9603616 
1 1 1   44    8    6 o   2.5822   0.7911   0.0146   0.0762  -0.0166   0.1071   0.0465   0.1083   2.3955   1.0750   2.7689   1.1608 -0.3733885 1.582137 
1 1 1   44    8    7 o   6.4318   0.5925   0.4485   0.0760   0.4306   0.1032   0.4697   0.1124   6.3034   0.8188   6.5602   0.8565 -0.2567897 1.184910 
1 1 1   44    8    8 o   4.5233   0.8261   0.2482   0.0754   0.2636   0.1050   0.2318   0.1084   4.6930   1.1308   4.3535   1.2047 0.3395143 1.652266 
1 1 1   44    8    9 o   2.7344   0.8098   0.0378   0.0758  -0.0045   0.1053   0.0832   0.1092   2.4409   1.0820   3.0278   1.2051 -0.5868642 1.619594 
1 1 1   44    8   10 o   2.9412   0.8337   0.0654   0.0767   0.0153   0.1059   0.1207   0.1111   2.5568   1.1115   3.3256   1.2428 -0.7688642 1.667322 
1 1 1   44    8   11 o   2.7587   0.8161   0.0437   0.0759   0.0182   0.1044   0.0724   0.1106   2.5594   1.1079   2.9581   1.1987 -0.3986964 1.632284 
1 1 1   44    8   12 o   4.9162   0.7765   0.2843   0.0748   0.3509   0.1095   0.2260   0.1024   5.5095   1.0323   4.3229   1.1603 1.186564 1.553030 
1 1 1   44    8   13 o   6.0170   0.6582   0.4013   0.0791   0.3801   0.1115   0.4227   0.1122   5.8422   0.9546   6.1918   0.9064 -0.3496675 1.316407 
1 1 1   44    8   14 o   3.2541   0.8640   0.1110   0.0781   0.0689   0.1139   0.1483   0.1073   2.9563   1.2101   3.5519   1.2335 -0.5956557 1.727906 
1 1 1   44    8   15 o   3.6636   0.8532   0.1578   0.0738   0.1169   0.1025   0.2018   0.1063   3.2648   1.1980   4.0625   1.2150 -0.7976429 1.706325 
1 1 1   44    8   16 o   3.5865   0.8856   0.1521   0.0792   0.1771   0.1065   0.1210   0.1185   3.8204   1.2291   3.3525   1.2754 0.4678886 1.771234 
1 1 1   44    8   17 o   2.6649   0.8164   0.0189   0.0803  -0.0043   0.1086   0.0469   0.1194   2.4746   1.0976   2.8553   1.2089 -0.3807600 1.632818 
1 1 1   44    8   18 o   4.3097   0.8385   0.2259   0.0745   0.2187   0.1037   0.2336   0.1070   4.2418   1.1803   4.3775   1.1911 -0.1357479 1.676901 
1 1 1   44    8   19 o   2.6603   0.7564   0.0450   0.0639  -0.0028   0.0886   0.0967   0.0922   2.2732   1.0021   3.0474   1.1333 -0.7742844 1.512841 
1 1 1   44    8   20 f   2.4146   0.7133   0.0280   0.0582   0.0509   0.0804   0.0027   0.0844   2.5707   1.0300   2.2585   0.9871 0.3121984 1.426588 
1 1 1   44    8   21 o   4.0225   0.7074   0.1853   0.0577   0.2491   0.0856   0.1321   0.0782   4.6715   0.9495   3.3735   1.0488 1.297999 1.414717 
1 1 1   44    8   22 o   2.4480   0.6942   0.0424   0.0524   0.0615   0.0735   0.0226   0.0748   2.6085   1.0010   2.2875   0.9620 0.3209736 1.388311 
1 1 1   44    8   23 o   2.6739   0.6960   0.0698   0.0495   0.0877   0.0698   0.0517   0.0703   2.8577   0.9944   2.4901   0.9740 0.3676109 1.391942 
1 1 1   44    8   24 o   2.0363   0.6390  -0.0138   0.0516  -0.0301   0.0684   0.0079   0.0787   1.8467   0.8405   2.2259   0.9628 -0.3792129 1.278097 
1 1 1   44    8   25 o   4.2416   0.5462   0.1973   0.0450   0.2232   0.0630   0.1704   0.0643   4.5916   0.6863   3.8916   0.8499 0.7000225 1.092402 
1 1 1   44    8   26 o   2.3550   0.6531   0.0435   0.0452   0.0561   0.0628   0.0299   0.0651   2.4717   0.9322   2.2383   0.9150 0.2334528 1.306214 
1 1 1   44    8   27 o   4.1975   0.5085   0.1918   0.0412   0.2140   0.0569   0.1673   0.0598   4.5152   0.6297   3.8798   0.7985 0.6353230 1.016968 
1 1 1   44    8   28 o   2.1004   0.6137   0.0215   0.0422   0.0328   0.0586   0.0094   0.0608   2.1918   0.8788   2.0090   0.8568 0.1827378 1.227373 
1 1 1   44    8   29 o   2.4048   0.6079   0.0465   0.0400   0.0042   0.0543   0.0966   0.0591   1.8728   0.8049   2.9369   0.9113 -1.064121 1.215868 
1 1 1   44    9    0 o   4.5202   0.9646   0.2709   0.1073   0.2709   0.1073   0.2709   0.1073   4.5202   1.3641   4.5202   1.3641 0.000000 0.000000 
1 1 1   44    9    1 o   2.4156   0.7544  -0.0020   0.0717  -0.0124   0.1014   0.0085   0.1013   2.3576   1.0522   2.4736   1.0812 -0.1160510 1.508720 
1 1 1   44    9    2 o   5.8416   0.5894   0.3709   0.0688   0.3850   0.0973   0.3569   0.0973   5.9619   0.8159   5.7214   0.8507 0.2405305 1.178739 
1 1 1   44    9    3 o   2.9627   0.8359   0.0755   0.0754   0.0506   0.1065   0.1005   0.1067   2.7820   1.1577   3.1434   1.2060 -0.3613272 1.671732 
1 1 1   44    9    4 o   2.3695   0.7385  -0.0181   0.0713  -0.0821   0.1005   0.0466   0.1010   2.0271   0.9536   2.7120   1.1280 -0.6849303 1.477056 
1 1 1   44    9    5 f   2.3933   0.7482  -0.0137   0.0726   0.0393   0.1018  -0.0684   0.1035   2.6684   1.1222   2.1181   0.9899 0.5502787 1.496422 
1 1 1   44    9    6 o   3.6059   0.8321   0.1526   0.0720   0.2046   0.1001   0.0967   0.1038   4.1120   1.1641   3.0999   1.1894 1.012134 1.664298 
1 1 1   44    9    7 o   2.9285   0.8376   0.0701   0.0762   0.0872   0.1081   0.0533   0.1074   3.0498   1.2036   2.8071   1.1651 0.2426784 1.675138 
1 1 1   44    9    8 f   2.2732   0.7318  -0.0351   0.0735  -0.0192   0.1031  -0.0515   0.1048   2.3399   1.0521   2.2064   1.0175 0.1334500 1.463691 
1 1 1   44    9    9 f   3.3962   0.8392   0.1310   0.0709   0.1033   0.0995   0.1596   0.1010   3.1371   1.1750   3.6553   1.1984 -0.5181975 1.678319 
1 1 1   44    9   10 o   2.9039   0.8146   0.0692   0.0723   0.1109   0.1020   0.0270   0.1025   3.2122   1.1925   2.5956   1.1101 0.6166320 1.629212 
1 1 1   44    9   11 o   3.0242   0.8065   0.0842   0.0687   0.0365   0.0934   0.1404   0.1013   2.5761   1.0789   3.4723   1.1991 -0.8961487 1.613048 
1 1 1   44    9   12 o   3.3901   0.8108   0.1289   0.0668   0.0884   0.0918   0.1747   0.0974   2.9710   1.1249   3.8093   1.1681 -0.8383360 1.621699 
1 1 1   44    9   13 o   7.4820   0.4075   0.5830   0.0610   0.5630   0.0858   0.6034   0.0866   7.3484   0.5839   7.6157   0.5686 -0.2672806 0.8150226 
1 1 1   44    9   14 o   2.2657   0.7104  -0.0120   0.0649  -0.0398   0.0913   0.0163   0.0922   2.1024   0.9613   2.4290   1.0462 -0.3266151 1.420788 
1 1 1   44    9   15 o   2.2215   0.6916  -0.0118   0.0610  -0.0506   0.0847   0.0299   0.0878   1.9652   0.9094   2.4778   1.0423 -0.5125726 1.383240 
1 1 1   44    9   16 o   2.6479   0.7450   0.0545   0.0601   0.0798   0.0837   0.0277   0.0863   2.8493   1.0756   2.4466   1.0312 0.4026959 1.490066 
1 1 1   44    9   17 o   3.0814   0.7596   0.1021   0.0580   0.0760   0.0793   0.1321   0.0851   2.7877   1.0484   3.3751   1.0995 -0.5873382 1.519234 
1 1 1   44    9   18 o   2.6316   0.7315   0.0582   0.0567   0.0699   0.0785   0.0453   0.0822   2.7236   1.0375   2.5396   1.0315 0.1839852 1.463006 
1 1 1   44    9   19 o   3.1428   0.7303   0.1121   0.0535   0.1247   0.0728   0.0973   0.0788   3.2904   1.0099   2.9953   1.0552 0.2950509 1.460623 
1 1 1   44    9   20 o   3.1227   0.7260   0.1101   0.0524   0.1093   0.0767   0.1109   0.0718   3.1172   1.0439   3.1281   1.0094 -0.1091599E-01 1.452092 
1 1 1   44    9   21 o   2.9132   0.7083   0.0910   0.0504   0.0701   0.0705   0.1130   0.0722   2.6740   0.9914   3.1524   1.0119 -0.4784048 1.416626 
1 1 1   44    9   22 o   5.0804   0.4491   0.2714   0.0456   0.2589   0.0650   0.2836   0.0639   4.9565   0.6561   5.2043   0.6135 -0.2478037 0.8982245 
1 1 1   44    9   23 o   3.5171   0.6416   0.1441   0.0457   0.1625   0.0599   0.1186   0.0706   3.8161   0.8098   3.2181   0.9955 0.5980399 1.283291 
1 1 1   44    9   24 o   2.5431   0.6449   0.0626   0.0427   0.0379   0.0600   0.0879   0.0607   2.2577   0.8950   2.8285   0.9288 -0.5708251 1.289858 
1 1 1   44    9   25 o   2.7583   0.6404   0.0823   0.0411   0.0681   0.0572   0.0975   0.0592   2.5675   0.8999   2.9490   0.9115 -0.3814981 1.280846 
1 1 1   44    9   26 o   1.9830   0.5940   0.0077   0.0418   0.0311   0.0573  -0.0190   0.0612   2.1599   0.8677   1.8060   0.8116 0.3539431 1.188077 
1 1 1   44   10    0 o   2.0085   0.9237   0.0209   0.1222   0.0209   0.1222   0.0209   0.1222   2.0085   1.3063   2.0085   1.3063 0.000000 0.000000 
1 1 1   44   10    1 o   2.4325   0.7540  -0.0080   0.0730  -0.0724   0.1059   0.0504   0.1008   2.1287   0.9967   2.7362   1.1316 -0.6074746 1.507957 
1 1 1   44   10    2 o   2.7621   0.7971   0.0566   0.0697   0.0563   0.0988   0.0569   0.0984   2.7616   1.1279   2.7627   1.1266 -0.1101255E-02 1.594222 
1 1 1   44   10    3 o   2.7421   0.8015   0.0450   0.0727   0.0060   0.1012   0.0867   0.1045   2.4583   1.0775   3.0258   1.1868 -0.5674663 1.602934 
1 1 1   44   10    4 o   2.7715   0.7988   0.0561   0.0700   0.0775   0.1008   0.0360   0.0974   2.9343   1.1610   2.6086   1.0974 0.3256986 1.597576 
1 1 1   44   10    5 o   4.5063   0.7629   0.2405   0.0683   0.2840   0.0972   0.1980   0.0961   4.9543   1.0160   4.0582   1.1382 0.8961287 1.525746 
1 1 1   44   10    6 o   5.2021   0.6954   0.3076   0.0702   0.3114   0.0936   0.3027   0.1062   5.3296   0.8782   5.0747   1.0785 0.2548761 1.390828 
1 1 1   44   10    7 o   2.2936   0.7137  -0.0086   0.0649  -0.0481   0.0920   0.0304   0.0915   2.0708   0.9544   2.5164   1.0614 -0.4455490 1.427399 
1 1 1   44   10    8 o   2.4473   0.7341   0.0211   0.0634  -0.0074   0.0896   0.0496   0.0896   2.2564   0.9994   2.6381   1.0754 -0.3816447 1.468101 
1 1 1   44   10    9 o   2.6910   0.7562   0.0580   0.0612   0.0784   0.0886   0.0394   0.0846   2.8643   1.0992   2.5178   1.0388 0.3464804 1.512416 
1 1 1   44   10   10 o   3.7967   0.6966   0.1691   0.0554   0.2236   0.0772   0.1113   0.0796   4.4477   0.8998   3.1456   1.0636 1.302041 1.393177 
1 1 1   44   10   11 o   3.1073   0.7163   0.1003   0.0574   0.1726   0.0798   0.0230   0.0825   3.8405   1.0208   2.3742   1.0051 1.466319 1.432533 
1 1 1   44   10   12 o   4.1473   0.6681   0.1994   0.0548   0.2464   0.0769   0.1510   0.0780   4.7010   0.8493   3.5937   1.0315 1.107261 1.336161 
1 1 1   44   10   13 o   3.5534   0.7273   0.1472   0.0546   0.1401   0.0759   0.1548   0.0786   3.4706   1.0244   3.6362   1.0327 -0.1655698 1.454595 
1 1 1   44   10   14 o   1.9126   0.6197  -0.0387   0.0539  -0.0401   0.0748  -0.0371   0.0778   1.8835   0.8650   1.9416   0.8877 -0.5808496E-01 1.239419 
1 1 1   44   10   15 o   2.2606   0.6752   0.0148   0.0536  -0.0163   0.0757   0.0460   0.0759   2.0315   0.9079   2.4898   0.9995 -0.4582598 1.350320 
1 1 1   44   10   16 o   2.5469   0.6932   0.0575   0.0499   0.0573   0.0703   0.0577   0.0710   2.5422   0.9780   2.5516   0.9826 -0.9403229E-02 1.386380 
1 1 1   44   10   17 o   4.9549   0.4673   0.2613   0.0458   0.2969   0.0636   0.2231   0.0659   5.3316   0.5968   4.5781   0.7192 0.7535548 0.9345651 
1 1 1   44   10   18 o   2.1650   0.6468   0.0161   0.0480   0.0074   0.0652   0.0265   0.0710   2.0532   0.8820   2.2768   0.9463 -0.2235825 1.293609 
1 1 1   44   10   19 f   2.2626   0.6561   0.0300   0.0475   0.0287   0.0677   0.0313   0.0666   2.2578   0.9298   2.2674   0.9260 -0.9592056E-02 1.312231 
1 1 1   44   10   20 o   2.2746   0.6459   0.0338   0.0455   0.0526   0.0643   0.0148   0.0645   2.4470   0.9373   2.1023   0.8890 0.3446906 1.291830 
1 1 1   44   10   21 o   2.2097   0.6290   0.0257   0.0446   0.0604   0.0625  -0.0104   0.0637   2.5162   0.9338   1.9031   0.8430 0.6130726 1.258005 
1 1 1   44   10   22 o   2.9076   0.6620   0.0937   0.0440   0.1063   0.0623   0.0811   0.0621   3.0654   0.9332   2.7499   0.9394 0.3154383 1.324084 
1 1 1   44   10   23 o   2.9475   0.7429   0.0910   0.0557   0.0694   0.0769   0.1149   0.0809   2.7086   1.0284   3.1864   1.0723 -0.4777558 1.485742 
1 1 1   44   11    0 o   1.6285   0.7626  -0.0026   0.0881  -0.0026   0.0881  -0.0026   0.0881   1.6285   1.0785   1.6285   1.0785 0.000000 0.000000 
1 1 1   44   11    1 o   2.5327   0.7484   0.0284   0.0654   0.0703   0.0906  -0.0170   0.0944   2.8093   1.1039   2.2562   1.0109 0.5531161 1.496862 
1 1 1   44   11    2 o   2.5331   0.7436   0.0315   0.0640  -0.0121   0.0928   0.0711   0.0884   2.2650   1.0088   2.8011   1.0928 -0.5360982 1.487214 
1 1 1   44   11    3 o   3.5264   0.7697   0.1461   0.0613   0.1810   0.0848   0.1077   0.0889   3.9171   1.0573   3.1357   1.1189 0.7814548 1.539394 
1 1 1   44   11    4 o   2.2116   0.6878  -0.0192   0.0619   0.0399   0.0870  -0.0797   0.0881   2.5431   1.0516   1.8800   0.8868 0.6631222 1.375657 
1 1 1   44   11    5 o   2.8143   0.7188   0.0570   0.0588  -0.0236   0.0800   0.1517   0.0867   2.0445   0.9227   3.5841   1.1024 -1.539572 1.437540 
1 1 1   44   11    6 o   2.2735   0.6905  -0.0013   0.0593   0.0537   0.0835  -0.0571   0.0842   2.6199   1.0496   1.9271   0.8975 0.6927834 1.380979 
1 1 1   44   11    7 o   3.1568   0.7063   0.1002   0.0566   0.0199   0.0784   0.1876   0.0818   2.3078   0.9785   4.0059   1.0188 -1.698111 1.412573 
1 1 1   44   11    8 o   2.5659   0.7413   0.0449   0.0604   0.0434   0.0852   0.0465   0.0855   2.5531   1.0460   2.5786   1.0506 -0.2551627E-01 1.482555 
1 1 1   44   11    9 o   2.3718   0.7120   0.0212   0.0585   0.0292   0.0878   0.0148   0.0785   2.4722   1.0411   2.2715   0.9715 0.2006977 1.424031 
1 1 1   44   11   10 f   6.1287   0.4076   0.3907   0.0499   0.3669   0.0694   0.4162   0.0719   5.9324   0.5845   6.3251   0.5683 -0.3926382 0.8152432 
1 1 1   44   11   11 o   1.8436   0.6058  -0.0546   0.0544  -0.0315   0.0752  -0.0800   0.0789   1.9354   0.8809   1.7519   0.8319 0.1835425 1.211622 
1 1 1   44   11   12 o   2.4220   0.6907   0.0412   0.0516   0.0513   0.0718   0.0304   0.0743   2.4997   0.9829   2.3443   0.9707 0.1553755 1.381370 
1 1 1   44   11   13 o   1.9291   0.6161  -0.0268   0.0511  -0.0035   0.0710  -0.0518   0.0736   2.0530   0.9013   1.8053   0.8402 0.2476969 1.232186 
1 1 1   44   11   14 o   2.4846   0.6574   0.0488   0.0472   0.0951   0.0666   0.0024   0.0668   2.9323   0.9732   2.0368   0.8839 0.8955119 1.314732 
1 1 1   44   11   15 o   4.1180   0.5591   0.1875   0.0443   0.1724   0.0618   0.2035   0.0637   3.9332   0.8130   4.3028   0.7679 -0.3696256 1.118294 
1 1 1   44   11   16 o   2.2506   0.6495   0.0277   0.0473   0.0013   0.0684   0.0520   0.0656   2.0501   0.8922   2.4510   0.9442 -0.4008992 1.299064 
1 1 1   44   11   17 o   3.0782   0.6499   0.1071   0.0434   0.1232   0.0611   0.0908   0.0616   3.2887   0.9023   2.8677   0.9356 0.4210494 1.299850 
1 1 1   44   11   18 o   3.2510   0.6104   0.1188   0.0413   0.1542   0.0594   0.0856   0.0574   3.7111   0.8217   2.7908   0.9030 0.9202909 1.220889 
1 1 1   44   11   19 o   2.3531   0.7057   0.0157   0.0575  -0.0083   0.0754   0.0490   0.0889   2.0786   0.9194   2.6276   1.0709 -0.5489457 1.411397 
1 1 1   44   12    0 o   1.9419   0.7983   0.0547   0.0707   0.0547   0.0707   0.0547   0.0707   1.9419   1.1289   1.9419   1.1289 0.000000 0.000000 
1 1 1   44   12    1 o   2.5135   0.6856   0.0539   0.0498   0.0283   0.0751   0.0740   0.0665   2.3359   0.9721   2.6911   0.9670 -0.3552110 1.371184 
1 1 1   44   12    2 o   3.2345   0.6625   0.1192   0.0463   0.0909   0.0656   0.1472   0.0652   2.8796   0.9657   3.5894   0.9074 -0.7098405 1.325076 
1 1 1   44   12    3 o   2.1084   0.6479   0.0005   0.0515   0.0214   0.0713  -0.0225   0.0746   2.2385   0.9401   1.9783   0.8919 0.2601644 1.295836 
1 1 1   44   12    4 o   2.4484   0.6818   0.0356   0.0509  -0.0046   0.0676   0.0883   0.0774   1.9985   0.8782   2.8984   1.0431 -0.8998907 1.363546 
1 1 1   44   12    5 o   2.5285   0.6905   0.0529   0.0507   0.0791   0.0713   0.0261   0.0721   2.7721   1.0007   2.2850   0.9517 0.4870527 1.381012 
1 1 1   44   12    6 o   1.9788   0.6244  -0.0214   0.0514   0.0128   0.0722  -0.0565   0.0731   2.1839   0.9330   1.7737   0.8301 0.4101630 1.248794 
1 1 1   44   12    7 o   1.7528   0.5825  -0.0649   0.0526  -0.0667   0.0732  -0.0631   0.0756   1.7264   0.8126   1.7793   0.8348 -0.5294025E-01 1.164966 
1 1 1   44   12    8 o   2.2374   0.6615   0.0226   0.0497   0.0312   0.0694   0.0136   0.0712   2.2975   0.9429   2.1774   0.9282 0.1201777 1.323092 
1 1 1   44   12    9 f   3.3945   0.7024   0.1333   0.0507   0.1368   0.0707   0.1295   0.0728   3.4402   0.9802   3.3488   1.0062 0.9141517E-01 1.404745 
1 1 1   44   12   10 o   2.5100   0.6931   0.0527   0.0505   0.0621   0.0698   0.0423   0.0733   2.5873   0.9806   2.4327   0.9797 0.1545873 1.386175 
1 1 1   44   12   11 o   2.5273   0.6689   0.0515   0.0480   0.0106   0.0662   0.0971   0.0698   2.0904   0.8929   2.9641   0.9961 -0.8737221 1.337746 
1 1 1   44   12   12 o   2.2025   0.6497   0.0191   0.0481  -0.0027   0.0660   0.0437   0.0701   1.9907   0.8715   2.4144   0.9639 -0.4237148 1.299500 
1 1 1   44   12   13 o   2.6295   0.6577   0.0661   0.0468   0.1084   0.0632   0.0146   0.0697   3.0927   0.9395   2.1664   0.9207 0.9263616 1.315427 
1 1 1   44   13    0 o   1.3937   0.6658  -0.0209   0.0740  -0.0209   0.0740  -0.0209   0.0740   1.3937   0.9416   1.3937   0.9416 0.000000 0.000000 
1 1 1   44   13    1 f   4.7970   0.4197   0.2407   0.0400   0.2082   0.0561   0.2743   0.0571   4.4547   0.6292   5.1392   0.5556 -0.6845078 0.8393925 
1 1 1   44   13    2 o   2.2676   0.6644   0.0256   0.0499   0.0448   0.0679   0.0029   0.0737   2.4041   0.9522   2.1311   0.9270 0.2729907 1.328893 
1 1 1   44   13    3 o   2.7848   0.8434   0.0328   0.0855   0.0717   0.1104  -0.0254   0.1350   2.9516   1.1970   2.6181   1.1886 0.3335354 1.686892 
1 1 1   45    1    0 o   4.5176   1.4118   0.3192   0.1884   0.3192   0.1884   0.3192   0.1884   4.5176   1.9967   4.5176   1.9967 0.000000 0.000000 
1 1 1   45    1    1 o   3.2156   1.0381  -0.1090   0.1517   0.0172   0.2171  -0.2293   0.2120   3.6231   1.5833   2.8081   1.3431 0.8149819 2.076171 
1 1 1   45    1    2 o   3.7098   1.1196   0.0510   0.1468   0.0208   0.2024   0.0846   0.2134   3.5340   1.5365   3.8856   1.6290 -0.3516076 2.239281 
1 1 1   45    1    3 o   4.6283   1.1812   0.2276   0.1446   0.3111   0.1995   0.1350   0.2100   5.1469   1.6837   4.1096   1.6573 1.037249 2.362499 
1 1 1   45    1    4 o   3.5114   1.0977  -0.0042   0.1501  -0.0024   0.1966  -0.0067   0.2323   3.3935   1.4946   3.6294   1.6082 -0.2358859 2.195451 
1 1 1   45    1    5 o   6.3019   1.1052   0.4708   0.1389   0.5001   0.1921   0.4389   0.2009   6.5463   1.4991   6.0574   1.6244 0.4889302 2.210456 
1 1 1   45    1    6 o   15.097   0.4695   2.3388   0.1417   2.3231   0.1977   2.3554   0.2033   15.050   0.6568   15.145   0.6711 -0.9570694E-01 0.9390318 
1 1 1   45    1    7 o   6.2868   1.0828   0.4663   0.1352   0.4218   0.1900   0.5120   0.1924   5.9531   1.5721   6.6205   1.4894 -0.6674271 2.165576 
1 1 1   45    1    8 o   7.1516   0.9196   0.5764   0.1274   0.4804   0.1815   0.6697   0.1789   6.4269   1.4467   7.8764   1.1355 -1.449465 1.839130 
1 1 1   45    1    9 o   8.7698   0.7266   0.8195   0.1274   0.8381   0.1842   0.8024   0.1763   8.8591   1.0394   8.6805   1.0156 0.1785679 1.453213 
1 1 1   45    1   10 o   5.3542   1.1442   0.3469   0.1329   0.3188   0.2043   0.3674   0.1749   5.1525   1.7041   5.5559   1.5275 -0.4034376 2.288465 
1 1 1   45    1   11 o   6.6192   0.9407   0.5020   0.1202   0.4631   0.1692   0.5417   0.1708   6.3240   1.3762   6.9144   1.2829 -0.5903602 1.881417 
1 1 1   45    1   12 o   4.9409   1.0440   0.2801   0.1192   0.1481   0.1665   0.4191   0.1708   3.9235   1.5063   5.9582   1.4460 -2.034726 2.087980 
1 1 1   45    1   13 o   6.1618   1.0254   0.4479   0.1248   0.3736   0.1719   0.5307   0.1815   5.5759   1.5057   6.7476   1.3923 -1.171714 2.050710 
1 1 1   45    1   14 o   3.9777   1.0761   0.1581   0.1197   0.1830   0.1701   0.1337   0.1686   4.1367   1.5391   3.8188   1.5043 0.3179655 2.152187 
1 1 1   45    1   15 o   5.2820   1.0372   0.3383   0.1160   0.2587   0.1642   0.4175   0.1638   4.6442   1.5278   5.9199   1.4032 -1.275677 2.074371 
1 1 1   45    1   16 o   9.6245   0.5750   0.9772   0.1104   1.0631   0.1583   0.8957   0.1542   10.052   0.7873   9.1968   0.8381 0.8555250 1.149931 
1 1 1   45    1   17 o   3.5634   1.0093   0.1124   0.1095   0.1277   0.1535   0.0965   0.1561   3.6511   1.4364   3.4757   1.4184 0.1754246 2.018688 
1 1 1   45    1   18 o   3.6211   1.0000   0.1278   0.1057   0.1633   0.1496   0.0926   0.1494   3.8490   1.4413   3.3933   1.3866 0.4557474 1.999992 
1 1 1   45    1   19 o   4.4480   0.9393   0.2318   0.1018   0.3834   0.1441   0.0804   0.1439   5.6274   1.3043   3.2687   1.3520 2.358711 1.878644 
1 1 1   45    1   20 o   2.9501   0.9069   0.0296   0.0997   0.0297   0.1393   0.0294   0.1428   2.9378   1.2759   2.9624   1.2893 -0.2463198E-01 1.813854 
1 1 1   45    1   21 o   3.4260   0.9466   0.1151   0.0975   0.1775   0.1356   0.0482   0.1404   3.8340   1.3806   3.0180   1.2954 0.8159473 1.893170 
1 1 1   45    1   22 o   6.7992   0.6791   0.5154   0.0923   0.5078   0.1299   0.5233   0.1313   6.7463   0.9629   6.8520   0.9580 -0.1057611 1.358254 
1 1 1   45    1   23 o   2.2625   0.7550  -0.0996   0.0902  -0.0937   0.1254  -0.1060   0.1298   2.2610   1.0641   2.2641   1.0713 -0.3089190E-02 1.510005 
1 1 1   45    1   24 o   3.8987   0.9232   0.1871   0.0848   0.1929   0.1172   0.1808   0.1227   3.9540   1.2907   3.8433   1.3204 0.1106527 1.846461 
1 1 1   45    1   25 o   2.9555   0.8603   0.0454   0.0847   0.1355   0.1288  -0.0230   0.1123   3.4939   1.3297   2.4172   1.0920 1.076709 1.720656 
1 1 1   45    1   26 o   5.1821   0.7302   0.3107   0.0730   0.2764   0.1009   0.3484   0.1057   4.8505   1.0690   5.5137   0.9949 -0.6632195 1.460393 
1 1 1   45    1   27 o   2.4160   0.7576  -0.0069   0.0731   0.0169   0.1045  -0.0296   0.1023   2.5525   1.1067   2.2795   1.0349 0.2730303 1.515192 
1 1 1   45    1   28 o   2.7413   0.8199   0.0253   0.0782  -0.0259   0.1028   0.0959   0.1206   2.3029   1.0422   3.1798   1.2660 -0.8769038 1.639809 
1 1 1   45    1   29 o   2.9443   0.8148   0.0759   0.0707   0.0417   0.0973   0.1141   0.1028   2.6466   1.1041   3.2419   1.1985 -0.5952575 1.629552 
1 1 1   45    1   30 o   4.7303   0.7609   0.2689   0.0709   0.3010   0.0910   0.2195   0.1129   5.2457   0.8675   4.2148   1.2503 1.030843 1.521845 
1 1 1   45    1   31 o   5.3297   0.5936   0.3075   0.0631   0.2908   0.0850   0.3279   0.0940   5.1789   0.8208   5.4804   0.8577 -0.3014960 1.187175 
1 1 1   45    1   32 o   2.5581   0.7462   0.0411   0.0617   0.0361   0.0842   0.0469   0.0907   2.4887   1.0321   2.6275   1.0780 -0.1387897 1.492466 
1 1 1   45    1   33 o   3.7036   0.7513   0.1616   0.0585   0.1610   0.0818   0.1622   0.0838   3.6993   1.0545   3.7079   1.0704 -0.8603811E-02 1.502576 
1 1 1   45    1   34 o   3.3645   0.7168   0.1310   0.0521   0.1323   0.0703   0.1294   0.0774   3.3862   0.9816   3.3429   1.0447 0.4328942E-01 1.433515 
1 1 1   45    1   35 o   3.7384   0.6575   0.1611   0.0489   0.1707   0.0660   0.1495   0.0729   3.8861   0.8708   3.5907   0.9854 0.2954409 1.315079 
1 1 1   45    1   36 o   3.1653   0.6932   0.1098   0.0485   0.0832   0.0637   0.1465   0.0749   2.7823   0.9518   3.5484   1.0082 -0.7660935 1.386454 
1 1 1   45    1   37 o   2.5722   0.6725   0.0638   0.0458   0.0584   0.0627   0.0699   0.0669   2.4956   0.9332   2.6487   0.9686 -0.1530809 1.344994 
1 1 1   45    1   38 o   2.6033   0.6570   0.0605   0.0454   0.0208   0.0614   0.1083   0.0674   2.1144   0.8793   3.0923   0.9765 -0.9779265 1.314064 
1 1 1   45    1   39 o   2.1650   0.6402   0.0206   0.0462   0.0185   0.0621   0.0230   0.0691   2.1041   0.8805   2.2259   0.9296 -0.1217868 1.280386 
1 1 1   45    2    0 o   2.4432   1.1118   0.0363   0.1705   0.0363   0.1705   0.0363   0.1705   2.4432   1.5723   2.4432   1.5723 0.000000 0.000000 
1 1 1   45    2    1 o   3.3213   1.0222   0.0126   0.1271   0.0568   0.1896  -0.0234   0.1712   3.5661   1.5170   3.0765   1.3704 0.4896145 2.044377 
1 1 1   45    2    2 o   4.7373   1.0886   0.2598   0.1203   0.3237   0.1708   0.1969   0.1695   5.2089   1.5362   4.2658   1.5428 0.9430652 2.177214 
1 1 1   45    2    3 o   4.4200   1.1130   0.2172   0.1246   0.1855   0.1786   0.2473   0.1740   4.2153   1.5755   4.6247   1.5726 -0.4094038 2.226058 
1 1 1   45    2    4 f   9.4208   0.6971   0.9484   0.1308   0.9818   0.1794   0.9106   0.1911   9.6290   0.9318   9.2126   1.0370 0.4163294 1.394125 
1 1 1   45    2    5 o   5.6107   1.1006   0.3803   0.1277   0.3826   0.1740   0.3776   0.1879   5.6521   1.5102   5.5694   1.6014 0.8271742E-01 2.201184 
1 1 1   45    2    6 o   3.6236   1.0632   0.0824   0.1278   0.1249   0.1738   0.0326   0.1884   3.8128   1.5195   3.4343   1.4876 0.3784804 2.126453 
1 1 1   45    2    7 o   5.9701   1.0279   0.4266   0.1225   0.4911   0.1707   0.3583   0.1758   6.5029   1.3570   5.4373   1.5444 1.065541 2.055883 
1 1 1   45    2    8 o   6.6094   0.9512   0.5069   0.1216   0.4749   0.1702   0.5403   0.1737   6.3694   1.3752   6.8495   1.3146 -0.4800868 1.902475 
1 1 1   45    2    9 o   4.2055   1.0847   0.1947   0.1191   0.2188   0.1684   0.1705   0.1684   4.3679   1.5422   4.0431   1.5259 0.3248463 2.169476 
1 1 1   45    2   10 o   4.1783   1.0523   0.1968   0.1111   0.2011   0.1578   0.1925   0.1564   4.2104   1.4923   4.1461   1.4841 0.6431913E-01 2.104628 
1 1 1   45    2   11 o   3.7517   1.0313   0.1325   0.1145   0.0606   0.1746   0.1867   0.1516   3.4248   1.4563   4.0787   1.4606 -0.6538401 2.062610 
1 1 1   45    2   12 o   2.9662   0.9244  -0.0226   0.1096  -0.1075   0.1486   0.0785   0.1622   2.5068   1.1750   3.4256   1.4273 -0.9188285 1.848757 
1 1 1   45    2   13 o   8.5510   0.5966   0.7787   0.1020   0.7694   0.1455   0.7876   0.1430   8.4926   0.8569   8.6094   0.8302 -0.1167908 1.193122 
1 1 1   45    2   14 o   4.0159   1.0264   0.1826   0.1063   0.1443   0.1443   0.2281   0.1573   3.7017   1.4078   4.3301   1.4940 -0.6283619 2.052810 
1 1 1   45    2   15 o   4.5772   0.9845   0.2583   0.0997   0.2063   0.1406   0.3108   0.1414   4.1357   1.4136   5.0188   1.3708 -0.8831477 1.969057 
1 1 1   45    2   16 o   7.1331   0.6846   0.5606   0.0975   0.5301   0.1378   0.5914   0.1381   6.9192   0.9954   7.3470   0.9400 -0.4278507 1.369112 
1 1 1   45    2   17 f   6.7782   0.7239   0.5202   0.0952   0.4549   0.1343   0.5862   0.1351   6.2517   1.1143   7.3047   0.9244 -1.053040 1.447805 
1 1 1   45    2   18 o   4.8590   0.9570   0.3006   0.0966   0.2869   0.1394   0.3132   0.1339   4.7276   1.3855   4.9904   1.3207 -0.2628059 1.914067 
1 1 1   45    2   19 o   3.3337   0.9425   0.1090   0.0949   0.1167   0.1370   0.1019   0.1317   3.3940   1.3501   3.2734   1.3154 0.1206057 1.884923 
1 1 1   45    2   20 o   4.0652   0.9480   0.2066   0.0902   0.2358   0.1275   0.1775   0.1274   4.3151   1.3392   3.8153   1.3422 0.4997535 1.895990 
1 1 1   45    2   21 o   2.8774   0.8638   0.0459   0.0866   0.0629   0.1251   0.0301   0.1201   2.9914   1.2502   2.7634   1.1922 0.2279401 1.727503 
1 1 1   45    2   22 o   3.1742   0.8982   0.0891   0.0871   0.0543   0.1180   0.1307   0.1289   2.8901   1.2116   3.4583   1.3262 -0.5682821 1.796307 
1 1 1   45    2   23 o   3.8495   0.9070   0.1809   0.0816   0.1776   0.1104   0.1847   0.1211   3.8213   1.2527   3.8777   1.3119 -0.5645132E-01 1.813932 
1 1 1   45    2   24 o   6.5662   0.6199   0.4690   0.0808   0.3980   0.1099   0.5526   0.1193   6.0033   0.9151   7.1292   0.8365 -1.125957 1.239791 
1 1 1   45    2   25 o   3.8853   0.8708   0.1844   0.0762   0.1984   0.1043   0.1684   0.1115   4.0348   1.2032   3.7358   1.2591 0.2989659 1.741549 
1 1 1   45    2   26 o   2.5582   0.7876   0.0019   0.0773  -0.0502   0.1064   0.0600   0.1124   2.2292   1.0269   2.8871   1.1944 -0.6578400 1.575185 
1 1 1   45    2   27 o   4.1862   0.8902   0.2161   0.0804   0.2028   0.1094   0.2316   0.1185   4.0627   1.2359   4.3096   1.2816 -0.2468624 1.780412 
1 1 1   45    2   28 o   2.7709   0.8110   0.0442   0.0747   0.0006   0.1027   0.0932   0.1089   2.4430   1.0776   3.0988   1.2122 -0.6558130 1.621915 
1 1 1   45    2   29 o   5.3057   0.6204   0.3073   0.0656   0.2936   0.0885   0.3239   0.0977   5.1879   0.8533   5.4234   0.9008 -0.2355366 1.240758 
1 1 1   45    2   30 o   2.3734   0.7493  -0.0377   0.0729  -0.0981   0.0941   0.0528   0.1152   1.8862   0.9003   2.8606   1.1980 -0.9743918 1.498559 
1 1 1   45    2   31 o   5.1542   0.5629   0.2913   0.0563   0.3122   0.0772   0.2675   0.0822   5.4184   0.7127   4.8900   0.8716 0.5284019 1.125835 
1 1 1   45    2   32 o   2.5384   0.7165   0.0489   0.0555   0.0656   0.0763   0.0301   0.0807   2.6687   1.0213   2.4081   1.0053 0.2605603 1.433052 
1 1 1   45    2   33 o   4.2266   0.6216   0.2012   0.0507   0.1950   0.0698   0.2081   0.0739   4.1620   0.8672   4.2912   0.8908 -0.1292710 1.243191 
1 1 1   45    2   34 o   2.0050   0.6243  -0.0168   0.0511   0.0257   0.0694  -0.0671   0.0754   2.2518   0.9355   1.7582   0.8269 0.4936404 1.248554 
1 1 1   45    2   35 o   2.6387   0.6879   0.0683   0.0482   0.0776   0.0664   0.0580   0.0701   2.7299   0.9679   2.5476   0.9776 0.1823132 1.375724 
1 1 1   45    2   36 o   1.9774   0.6094  -0.0125   0.0478   0.0307   0.0659  -0.0605   0.0695   2.2551   0.9213   1.6997   0.7979 0.5554422 1.218800 
1 1 1   45    2   37 o   2.8015   0.6584   0.0857   0.0432   0.0907   0.0593   0.0801   0.0630   2.8609   0.9168   2.7421   0.9454 0.1188786 1.316881 
1 1 1   45    2   38 f   2.4234   0.6263   0.0538   0.0410   0.0803   0.0569   0.0251   0.0592   2.7208   0.8995   2.1259   0.8716 0.5948484 1.252518 
1 1 1   45    3    0 o   5.9575   1.0447   0.4384   0.1522   0.4384   0.1522   0.4384   0.1522   5.9575   1.4775   5.9575   1.4775 0.000000 0.000000 
1 1 1   45    3    1 o   3.6804   0.9882   0.1076   0.1128  -0.0488   0.1670   0.2390   0.1531   2.8914   1.3152   4.4695   1.4752 -1.578122 1.976343 
1 1 1   45    3    2 o   3.5816   1.0045   0.1151   0.1070   0.1186   0.1502   0.1115   0.1524   3.5977   1.4190   3.5655   1.4222 0.3221869E-01 2.009061 
1 1 1   45    3    3 o   3.3020   0.9710   0.0638   0.1072   0.0143   0.1503   0.1151   0.1528   3.0173   1.3180   3.5866   1.4262 -0.5692821 1.941903 
1 1 1   45    3    4 o   3.9767   1.0279   0.1750   0.1065   0.1670   0.1469   0.1839   0.1547   3.9063   1.4340   4.0471   1.4730 -0.1408131 2.055742 
1 1 1   45    3    5 o   7.8630   0.6932   0.6792   0.1062   0.8410   0.1499   0.5165   0.1504   8.8960   0.8427   6.8301   1.1010 2.065830 1.386477 
1 1 1   45    3    6 o   3.3157   0.9831   0.0605   0.1127   0.1216   0.1549  -0.0084   0.1644   3.6184   1.4366   3.0131   1.3424 0.6052790 1.966163 
1 1 1   45    3    7 o   6.5763   0.8853   0.5097   0.1125   0.5848   0.1534   0.4223   0.1656   7.2814   1.0536   5.8713   1.4231 1.410040 1.770630 
1 1 1   45    3    8 o   5.4976   1.0094   0.3735   0.1121   0.3517   0.1576   0.3959   0.1596   5.3195   1.4444   5.6757   1.4103 -0.3562536 2.018761 
1 1 1   45    3    9 o   3.5843   1.0014   0.1214   0.1075   0.1632   0.1507   0.0780   0.1533   3.8425   1.4451   3.3261   1.3867 0.5163126 2.002803 
1 1 1   45    3   10 o   3.3393   0.9753   0.0861   0.1059   0.0767   0.1494   0.0955   0.1502   3.2836   1.3691   3.3950   1.3893 -0.1113369 1.950585 
1 1 1   45    3   11 f   6.0731   0.9374   0.4504   0.1102   0.4620   0.1476   0.4358   0.1656   6.2454   1.2256   5.9007   1.4187 0.3447089 1.874787 
1 1 1   45    3   12 f   4.8282   0.9473   0.2930   0.0975   0.2183   0.1407   0.3619   0.1351   4.1904   1.4142   5.4659   1.2608 -1.275483 1.894647 
1 1 1   45    3   13 o   3.2296   0.9232   0.0854   0.0949   0.0265   0.1352   0.1426   0.1333   2.8777   1.2534   3.5814   1.3557 -0.7037783 1.846318 
1 1 1   45    3   14 o   5.3092   0.8770   0.3451   0.0915   0.3405   0.1294   0.3498   0.1295   5.2665   1.2464   5.3519   1.2340 -0.8537912E-01 1.753923 
1 1 1   45    3   15 o   3.4732   0.9527   0.1201   0.0954   0.0686   0.1263   0.1885   0.1455   3.0340   1.2613   3.9123   1.4280 -0.8783033 1.905322 
1 1 1   45    3   16 o   3.3004   0.9081   0.1029   0.0903   0.1697   0.1259   0.0321   0.1296   3.7523   1.3327   2.8486   1.2339 0.9036517 1.816213 
1 1 1   45    3   17 o   5.3185   0.8356   0.3414   0.0866   0.3499   0.1199   0.3321   0.1252   5.4193   1.1420   5.2177   1.2202 0.2016234 1.671212 
1 1 1   45    3   18 o   3.6378   0.9133   0.1565   0.0841   0.1799   0.1160   0.1305   0.1222   3.8376   1.2842   3.4379   1.2990 0.3997309 1.826666 
1 1 1   45    3   19 o   10.846   0.3933   1.2220   0.0851   1.2259   0.1162   1.2176   0.1249   10.880   0.5339   10.812   0.5776 0.6839943E-01 0.7865495 
1 1 1   45    3   20 o   4.9103   0.8061   0.2880   0.0776   0.2744   0.1070   0.3030   0.1128   4.7892   1.1335   5.0313   1.1465 -0.2420774 1.612205 
1 1 1   45    3   21 o   3.3257   0.8640   0.1211   0.0756   0.1037   0.1034   0.1412   0.1107   3.1564   1.1942   3.4950   1.2489 -0.3386753 1.727957 
1 1 1   45    3   22 o   6.4518   0.5654   0.4544   0.0719   0.5090   0.0988   0.3927   0.1050   6.9178   0.7139   5.9857   0.8769 0.9321160 1.130746 
1 1 1   45    3   23 o   4.1989   0.7580   0.1979   0.0717   0.0729   0.0966   0.3507   0.1068   2.8713   1.1364   5.5264   1.0035 -2.655086 1.516041 
1 1 1   45    3   24 o   2.6782   0.8047   0.0197   0.0787   0.0866   0.1108  -0.0484   0.1117   3.0608   1.2151   2.2955   1.0553 0.7653124 1.609394 
1 1 1   45    3   25 o   3.8529   0.7861   0.1619   0.0752   0.0306   0.1042   0.3042   0.1085   2.6333   1.1226   5.0726   1.1006 -2.439299 1.572146 
1 1 1   45    3   26 o   4.9619   0.7716   0.2917   0.0743   0.3027   0.1002   0.2782   0.1106   5.1205   1.0149   4.8032   1.1624 0.3173084 1.543127 
1 1 1   45    3   27 o   2.8527   0.8127   0.0668   0.0713   0.0773   0.0977   0.0548   0.1043   2.9123   1.1458   2.7931   1.1527 0.1191711 1.625323 
1 1 1   45    3   28 o   2.8209   0.8011   0.0651   0.0688   0.0580   0.0939   0.0734   0.1012   2.7363   1.1063   2.9055   1.1588 -0.1691470 1.602116 
1 1 1   45    3   29 o   5.6179   0.5383   0.3385   0.0605   0.3424   0.0849   0.3345   0.0861   5.6557   0.7510   5.5801   0.7714 0.7566214E-01 1.076584 
1 1 1   45    3   30 o   4.8974   0.6300   0.2614   0.0595   0.1908   0.0789   0.3547   0.0907   4.0586   0.9814   5.7362   0.7903 -1.677540 1.260075 
1 1 1   45    3   31 f   2.7692   0.7552   0.0696   0.0593   0.0535   0.0816   0.0875   0.0863   2.6033   1.0401   2.9350   1.0953 -0.3317654 1.510484 
1 1 1   45    3   32 o   5.7877   0.4308   0.3513   0.0496   0.3616   0.0678   0.3395   0.0729   5.8929   0.5753   5.6826   0.6414 0.2103457 0.8616372 
1 1 1   45    3   33 o   2.5027   0.6975   0.0506   0.0513   0.0449   0.0704   0.0570   0.0748   2.4294   0.9675   2.5761   1.0050 -0.1467404 1.395026 
1 1 1   45    3   34 o   3.0083   0.6953   0.1008   0.0479   0.0966   0.0648   0.1060   0.0712   2.9463   0.9598   3.0703   1.0063 -0.1239467 1.390583 
1 1 1   45    3   35 o   1.8865   0.5879  -0.0124   0.0439  -0.0361   0.0607   0.0136   0.0636   1.6916   0.7779   2.0815   0.8818 -0.3898909 1.175819 
1 1 1   45    3   36 o   2.5111   0.6174   0.0559   0.0407   0.0148   0.0553   0.1045   0.0601   1.9800   0.8297   3.0423   0.9144 -1.062305 1.234710 
1 1 1   45    4    0 o   8.9303   0.5518   0.8416   0.1373   0.8416   0.1373   0.8416   0.1373   8.9303   0.7803   8.9303   0.7803 0.000000 0.000000 
1 1 1   45    4    1 o   6.3759   0.8070   0.4713   0.1001   0.4362   0.1446   0.5036   0.1387   6.0404   1.2397   6.7114   1.0336 -0.6709490 1.614073 
1 1 1   45    4    2 o   3.4415   0.9708   0.1136   0.1001   0.1055   0.1350   0.1234   0.1490   3.3531   1.3383   3.5300   1.4067 -0.1768754 1.941576 
1 1 1   45    4    3 o   9.0989   0.5472   0.8832   0.0993   0.8786   0.1359   0.8885   0.1456   9.0927   0.7473   9.1052   0.7995 -0.1250839E-01 1.094379 
1 1 1   45    4    4 f   3.9417   0.9841   0.1850   0.1019   0.2541   0.1372   0.0999   0.1522   4.4889   1.3879   3.3946   1.3954 1.094319 1.968105 
1 1 1   45    4    5 o   6.4881   0.7829   0.4839   0.0992   0.4378   0.1375   0.5339   0.1432   6.0878   1.1708   6.8884   1.0398 -0.8005848 1.565838 
1 1 1   45    4    6 o   4.4514   0.9899   0.2517   0.0979   0.2402   0.1334   0.2651   0.1441   4.3613   1.3731   4.5416   1.4262 -0.1802602 1.979728 
1 1 1   45    4    7 o   4.0097   1.0030   0.2001   0.1008   0.1978   0.1425   0.2023   0.1426   3.9929   1.4175   4.0266   1.4195 -0.3375888E-01 2.006026 
1 1 1   45    4    8 o   9.2276   0.5390   0.9122   0.0994   0.8891   0.1373   0.9375   0.1441   9.1127   0.7533   9.3426   0.7710 -0.2298613 1.077923 
1 1 1   45    4    9 o   7.0812   0.6900   0.5615   0.0970   0.4838   0.1357   0.6425   0.1386   6.5296   1.0394   7.6328   0.9079 -1.103269 1.380033 
1 1 1   45    4   10 o   3.4897   0.9736   0.1288   0.1000   0.1378   0.1313   0.1165   0.1544   3.5175   1.3413   3.4620   1.4115 0.5551839E-01 1.947111 
1 1 1   45    4   11 o   3.5954   0.9548   0.1406   0.0952   0.0839   0.1305   0.2052   0.1393   3.1534   1.2937   4.0373   1.4046 -0.8838222 1.909585 
1 1 1   45    4   12 o   2.9699   0.9131   0.0334   0.1014   0.0658   0.1493   0.0056   0.1381   3.1570   1.3447   2.7828   1.2357 0.3741956 1.826292 
1 1 1   45    4   13 o   3.9821   0.9607   0.1978   0.0919   0.2024   0.1260   0.1926   0.1343   4.0258   1.3384   3.9383   1.3784 0.8751750E-01 1.921336 
1 1 1   45    4   14 o   4.2235   0.9210   0.2230   0.0859   0.2490   0.1221   0.1974   0.1210   4.4578   1.2938   3.9892   1.3112 0.4685969 1.842090 
1 1 1   45    4   15 o   6.0229   0.7198   0.4135   0.0847   0.4179   0.1166   0.4086   0.1231   6.1283   0.9511   5.9175   1.0806 0.2107773 1.439551 
1 1 1   45    4   16 o   6.3986   0.6253   0.4487   0.0800   0.4309   0.1105   0.4682   0.1158   6.2674   0.8819   6.5298   0.8866 -0.2623467 1.250572 
1 1 1   45    4   17 o   3.4482   0.8741   0.1309   0.0789   0.0782   0.1103   0.1863   0.1130   2.9977   1.2043   3.8987   1.2673 -0.9010692 1.748280 
1 1 1   45    4   18 o   5.8518   0.6713   0.3856   0.0741   0.2646   0.1016   0.5235   0.1084   4.7263   1.0951   6.9773   0.7769 -2.250951 1.342677 
1 1 1   45    4   19 o   7.8642   0.4588   0.6507   0.0722   0.6316   0.1011   0.6706   0.1030   7.7440   0.6531   7.9844   0.6447 -0.2404537 0.9176854 
1 1 1   45    4   20 o   3.3443   0.8455   0.1226   0.0738   0.1697   0.1038   0.0743   0.1050   3.7519   1.2142   2.9368   1.1770 0.8151698 1.691028 
1 1 1   45    4   21 o   2.6003   0.7890   0.0176   0.0752  -0.0271   0.1055   0.0636   0.1071   2.3271   1.0545   2.8736   1.1740 -0.5464389 1.578013 
1 1 1   45    4   22 o   2.2494   0.7304  -0.0600   0.0766  -0.1234   0.1073   0.0059   0.1094   1.9609   0.9420   2.5379   1.1164 -0.5770254 1.460719 
1 1 1   45    4   23 o   5.2170   0.7369   0.3117   0.0753   0.3937   0.1106   0.2406   0.1029   5.9629   0.9270   4.4711   1.1458 1.491733 1.473804 
1 1 1   45    4   24 o   3.2214   0.7735   0.1008   0.0694   0.1990   0.0955  -0.0089   0.1009   4.0714   1.1321   2.3715   1.0544 1.699936 1.547071 
1 1 1   45    4   25 o   2.9436   0.7825   0.0765   0.0677   0.1405   0.0926   0.0032   0.0991   3.4653   1.1475   2.4220   1.0640 1.043292 1.564907 
1 1 1   45    4   26 o   2.4628   0.7553   0.0131   0.0689   0.0263   0.0917  -0.0041   0.1046   2.4894   1.0568   2.4362   1.0794 0.5319524E-01 1.510613 
1 1 1   45    4   27 o   2.2682   0.7004   0.0035   0.0600   0.0065   0.0835   0.0002   0.0863   2.2722   0.9873   2.2641   0.9936 0.8182526E-02 1.400731 
1 1 1   45    4   28 o   2.9937   0.7449   0.0942   0.0565   0.0634   0.0782   0.1277   0.0815   2.6614   1.0303   3.3260   1.0761 -0.6646090 1.489818 
1 1 1   45    4   29 o   5.1804   0.5242   0.2859   0.0542   0.3105   0.0789   0.2639   0.0747   5.3954   0.7308   4.9653   0.7517 0.4301043 1.048381 
1 1 1   45    4   30 o   2.5916   0.7044   0.0598   0.0516   0.0727   0.0718   0.0459   0.0743   2.7085   1.0014   2.4747   0.9909 0.2338068 1.408829 
1 1 1   45    4   31 o   2.0142   0.6244  -0.0044   0.0481  -0.0132   0.0648   0.0063   0.0716   1.8997   0.8448   2.1286   0.9196 -0.2288677 1.248730 
1 1 1   45    4   32 o   3.1075   0.6660   0.1096   0.0457   0.1305   0.0634   0.0871   0.0659   3.3791   0.9153   2.8360   0.9677 0.5431349 1.332043 
1 1 1   45    4   33 o   2.2001   0.6282   0.0233   0.0447  -0.0134   0.0629   0.0610   0.0637   1.8694   0.8316   2.5308   0.9416 -0.6613663 1.256309 
1 1 1   45    4   34 o   3.5510   0.5480   0.1369   0.0394   0.0809   0.0537   0.2027   0.0581   2.7189   0.8725   4.3832   0.6632 -1.664394 1.095967 
1 1 1   45    5    0 o   5.9662   0.8725   0.4243   0.1300   0.4243   0.1300   0.4243   0.1300   5.9662   1.2338   5.9662   1.2338 0.000000 0.000000 
1 1 1   45    5    1 o   9.1726   0.5156   0.8990   0.0941   0.8758   0.1391   0.9185   0.1277   9.0304   0.7704   9.3149   0.6856 -0.2845192 1.031265 
1 1 1   45    5    2 o   7.9522   0.5784   0.6860   0.0917   0.6285   0.1295   0.7438   0.1299   7.5904   0.8531   8.3139   0.7812 -0.7234869 1.156768 
1 1 1   45    5    3 o   2.7589   0.8498   0.0081   0.0906  -0.0599   0.1271   0.0784   0.1293   2.4046   1.1133   3.1131   1.2841 -0.7084413 1.699527 
1 1 1   45    5    4 o   3.7742   0.9602   0.1676   0.0934   0.1259   0.1270   0.2167   0.1378   3.4173   1.3148   4.1312   1.3997 -0.7139330 1.920401 
1 1 1   45    5    5 o   7.8568   0.5654   0.6672   0.0887   0.6213   0.1254   0.7130   0.1254   7.5648   0.8289   8.1487   0.7693 -0.5839949 1.130858 
1 1 1   45    5    6 o   6.9708   0.6749   0.5363   0.0936   0.5935   0.1411   0.4913   0.1252   7.2898   0.9678   6.6519   0.9408 0.6379504 1.349730 
1 1 1   45    5    7 o   3.6341   0.9122   0.1458   0.0880   0.0658   0.1225   0.2309   0.1265   2.9934   1.2434   4.2749   1.3350 -1.281499 1.824352 
1 1 1   45    5    8 o   8.1130   0.5250   0.7050   0.0849   0.7429   0.1185   0.6648   0.1219   8.3615   0.7084   7.8645   0.7749 0.4969988 1.049903 
1 1 1   45    5    9 f   4.2036   0.9273   0.2195   0.0869   0.1849   0.1193   0.2588   0.1269   3.8797   1.3023   4.5274   1.3206 -0.6477392 1.854671 
1 1 1   45    5   10 f   2.8723   0.8555   0.0421   0.0861   0.0969   0.1209  -0.0142   0.1226   3.1882   1.2684   2.5565   1.1485 0.6316557 1.711051 
1 1 1   45    5   11 o   3.0256   0.8710   0.0740   0.0837   0.1035   0.1172   0.0433   0.1196   3.2160   1.2576   2.8353   1.2055 0.3807130 1.742020 
1 1 1   45    5   12 o   3.1571   0.8591   0.0886   0.0811   0.0153   0.1149   0.1616   0.1146   2.6382   1.1523   3.6760   1.2746 -1.037810 1.718253 
1 1 1   45    5   13 o   3.8224   0.9235   0.1783   0.0850   0.1877   0.1204   0.1689   0.1201   3.9035   1.3080   3.7414   1.3041 0.1621370 1.847031 
1 1 1   45    5   14 o   3.3251   0.8886   0.1190   0.0811   0.1328   0.1137   0.1047   0.1158   3.4320   1.2616   3.2181   1.2517 0.2139432 1.777167 
1 1 1   45    5   15 o   4.0159   0.8851   0.1944   0.0811   0.1355   0.1117   0.2600   0.1179   3.4497   1.2521   4.5820   1.2514 -1.132304 1.770182 
1 1 1   45    5   16 o   4.6949   0.8849   0.2735   0.0842   0.2791   0.1110   0.2658   0.1293   4.8094   1.1651   4.5804   1.3321 0.2290111 1.769775 
1 1 1   45    5   17 o   2.3368   0.7509  -0.0326   0.0769  -0.0183   0.1082  -0.0472   0.1094   2.3979   1.0781   2.2758   1.0454 0.1221707 1.501735 
1 1 1   45    5   18 o   2.3410   0.7455  -0.0234   0.0741  -0.0057   0.1038  -0.0418   0.1059   2.4192   1.0732   2.2629   1.0350 0.1563396 1.490948 
1 1 1   45    5   19 o   4.9037   0.7689   0.2835   0.0734   0.2735   0.1020   0.2942   0.1058   4.8137   1.0854   4.9938   1.0893 -0.1801367 1.537797 
1 1 1   45    5   20 o   5.7540   0.6459   0.3665   0.0720   0.3064   0.0982   0.4365   0.1060   5.1716   0.9847   6.3364   0.8361 -1.164828 1.291779 
1 1 1   45    5   21 o   3.1038   0.8436   0.0936   0.0746   0.0628   0.1038   0.1266   0.1074   2.8445   1.1580   3.3631   1.2272 -0.5186355 1.687290 
1 1 1   45    5   22 o   2.6194   0.7767   0.0102   0.0761  -0.0971   0.1126   0.1003   0.1032   2.1117   0.9985   3.1271   1.1900 -1.015422 1.553454 
1 1 1   45    5   23 o   3.9733   0.7917   0.1888   0.0655   0.1879   0.0900   0.1899   0.0956   3.9730   1.0968   3.9736   1.1420 -0.6077290E-03 1.583372 
1 1 1   45    5   24 o   3.2374   0.7792   0.1156   0.0619   0.0778   0.0860   0.1563   0.0892   2.8440   1.0851   3.6308   1.1185 -0.7867854 1.558339 
1 1 1   45    5   25 o   2.6257   0.7537   0.0498   0.0623   0.0670   0.0825   0.0270   0.0951   2.7243   1.0570   2.5271   1.0747 0.1972582 1.507387 
1 1 1   45    5   26 o   2.5168   0.7060   0.0501   0.0528   0.0443   0.0730   0.0563   0.0766   2.4484   0.9814   2.5852   1.0153 -0.1368361 1.412039 
1 1 1   45    5   27 o   3.3605   0.6748   0.1276   0.0493   0.0838   0.0684   0.1752   0.0713   2.8077   0.9836   3.9133   0.9242 -1.105553 1.349691 
1 1 1   45    5   28 o   4.8339   0.4662   0.2464   0.0450   0.2264   0.0630   0.2671   0.0642   4.6257   0.6814   5.0421   0.6364 -0.4163446 0.9323314 
1 1 1   45    5   29 o   2.4889   0.6762   0.0538   0.0473   0.0646   0.0691   0.0443   0.0648   2.6085   0.9790   2.3694   0.9330 0.2390571 1.352364 
1 1 1   45    5   30 o   2.9862   0.6497   0.1004   0.0426   0.1064   0.0582   0.0935   0.0626   3.0685   0.8938   2.9040   0.9431 0.1645160 1.299367 
1 1 1   45    5   31 o   1.9429   0.5863  -0.0042   0.0422  -0.0438   0.0585   0.0387   0.0609   1.6101   0.7493   2.2756   0.9019 -0.6654737 1.172553 
1 1 1   45    5   32 o   2.2277   0.6242   0.0302   0.0416   0.0073   0.0544   0.0625   0.0647   1.9008   0.8107   2.5547   0.9492 -0.6539072 1.248329 
1 1 1   45    6    0 o   1.7189   0.8252  -0.0306   0.1156  -0.0306   0.1156  -0.0306   0.1156   1.7189   1.1669   1.7189   1.1669 0.000000 0.000000 
1 1 1   45    6    1 o   3.3828   0.8966   0.1249   0.0831   0.0926   0.1209   0.1538   0.1145   3.1585   1.2641   3.6072   1.2718 -0.4487333 1.793167 
1 1 1   45    6    2 o   9.5133   0.4051   0.9426   0.0770   0.9733   0.1084   0.9114   0.1095   9.6778   0.5601   9.3488   0.5855 0.3289766 0.8102999 
1 1 1   45    6    3 o   4.2690   0.8019   0.2143   0.0798   0.3612   0.1138   0.0726   0.1118   5.5718   1.0596   2.9663   1.2038 2.605484 1.603713 
1 1 1   45    6    4 o   4.6372   0.8555   0.2643   0.0805   0.2860   0.1111   0.2402   0.1169   4.8775   1.1550   4.3969   1.2623 0.4806170 1.710956 
1 1 1   45    6    5 o   2.9105   0.8470   0.0593   0.0810   0.0160   0.1172   0.0989   0.1122   2.6623   1.1633   3.1586   1.2314 -0.4962897 1.694030 
1 1 1   45    6    6 o   4.5632   0.8452   0.2539   0.0781   0.2418   0.1101   0.2661   0.1108   4.4444   1.2078   4.6819   1.1826 -0.2375312 1.690328 
1 1 1   45    6    7 o   2.4470   0.7711  -0.0147   0.0775   0.0250   0.1095  -0.0545   0.1098   2.6456   1.1400   2.2484   1.0386 0.3972075 1.542167 
1 1 1   45    6    8 o   4.5165   0.8335   0.2471   0.0761   0.2288   0.1053   0.2672   0.1103   4.3373   1.1816   4.6956   1.1759 -0.3583841 1.666971 
1 1 1   45    6    9 o   3.6705   0.8880   0.1618   0.0786   0.1756   0.1043   0.1436   0.1197   3.8076   1.2156   3.5335   1.2950 0.2741117 1.776084 
1 1 1   45    6   10 o   4.4968   0.8272   0.2439   0.0761   0.1917   0.1054   0.3010   0.1101   3.9638   1.2147   5.0298   1.1233 -1.066010 1.654451 
1 1 1   45    6   11 o   4.9497   0.7672   0.2887   0.0737   0.2887   0.1009   0.2888   0.1080   4.9740   1.0473   4.9255   1.1213 0.4854631E-01 1.534335 
1 1 1   45    6   12 o   6.1301   0.6002   0.4098   0.0732   0.4622   0.1046   0.3596   0.1024   6.5425   0.7994   5.7177   0.8955 0.8247471 1.200358 
1 1 1   45    6   13 f   4.6431   0.8234   0.2627   0.0771   0.2169   0.1114   0.3049   0.1069   4.1956   1.2413   5.0906   1.0822 -0.8950343 1.646796 
1 1 1   45    6   14 o   3.1523   0.8487   0.0973   0.0761   0.0533   0.1069   0.1426   0.1083   2.8029   1.1627   3.5016   1.2367 -0.6986425 1.697426 
1 1 1   45    6   15 o   2.5352   0.7941  -0.0064   0.0799  -0.0370   0.1070   0.0321   0.1201   2.2963   1.0467   2.7742   1.1944 -0.4779232 1.588164 
1 1 1   45    6   16 o   3.9715   0.9092   0.1943   0.0821   0.1888   0.1115   0.2008   0.1214   3.9244   1.2571   4.0186   1.3138 -0.9421492E-01 1.818357 
1 1 1   45    6   17 o   2.7802   0.8426   0.0337   0.0844   0.0582   0.1144   0.0043   0.1251   2.8900   1.2010   2.6704   1.1822 0.2196162 1.685233 
1 1 1   45    6   18 o   3.7475   0.8835   0.1698   0.0782   0.1894   0.1080   0.1483   0.1133   3.9352   1.2348   3.5597   1.2639 0.3755660 1.766973 
1 1 1   45    6   19 o   3.3339   0.8185   0.1113   0.0726   0.2034   0.1061   0.0302   0.0995   4.0795   1.2123   2.5884   1.1000 1.491122 1.636956 
1 1 1   45    6   20 o   4.5559   0.7200   0.2412   0.0639   0.2323   0.0888   0.2507   0.0922   4.4690   1.0157   4.6429   1.0208 -0.1739259 1.440035 
1 1 1   45    6   21 o   3.4218   0.7549   0.1338   0.0596   0.0852   0.0840   0.1832   0.0847   2.9018   1.0810   3.9417   1.0540 -1.039937 1.509788 
1 1 1   45    6   22 o   2.7621   0.7240   0.0731   0.0542   0.0457   0.0759   0.1017   0.0774   2.4871   0.9992   3.0371   1.0480 -0.5499520 1.448030 
1 1 1   45    6   23 o   2.1758   0.6628   0.0048   0.0530  -0.0203   0.0739   0.0313   0.0760   1.9823   0.8912   2.3693   0.9813 -0.3869501 1.325542 
1 1 1   45    6   24 o   2.2009   0.6696   0.0090   0.0537   0.0252   0.0715  -0.0121   0.0814   2.2715   0.9470   2.1303   0.9470 0.1412022 1.339285 
1 1 1   45    6   25 o   2.9270   0.6965   0.0942   0.0483   0.0954   0.0678   0.0931   0.0688   2.9386   0.9816   2.9154   0.9885 0.2319360E-01 1.393078 
1 1 1   45    6   26 o   2.3670   0.6664   0.0419   0.0473   0.0455   0.0666   0.0381   0.0673   2.3970   0.9449   2.3370   0.9401 0.5998111E-01 1.332877 
1 1 1   45    6   27 o   1.9394   0.6040  -0.0085   0.0457  -0.0236   0.0631   0.0081   0.0663   1.8060   0.8171   2.0728   0.8898 -0.2667930 1.208064 
1 1 1   45    6   28 o   1.8734   0.5844  -0.0133   0.0436  -0.0384   0.0606   0.0136   0.0628   1.6756   0.7730   2.0712   0.8768 -0.3956395 1.168859 
1 1 1   45    6   29 o   1.8142   0.5751  -0.0177   0.0433  -0.0203   0.0621  -0.0151   0.0603   1.8110   0.8154   1.8174   0.8112 -0.6401420E-02 1.150163 
1 1 1   45    6   30 o   2.3162   0.6290   0.0454   0.0411   0.0541   0.0563   0.0357   0.0600   2.3965   0.8870   2.2358   0.8922 0.1606350 1.258069 
1 1 1   45    7    0 o   2.1572   0.9238   0.0627   0.1017   0.0627   0.1017   0.0627   0.1017   2.1572   1.3064   2.1572   1.3064 0.000000 0.000000 
1 1 1   45    7    1 o   4.3732   0.8211   0.2300   0.0735   0.2699   0.1068   0.1942   0.1012   4.7448   1.1387   4.0017   1.1834 0.7430854 1.642296 
1 1 1   45    7    2 o   5.3557   0.7045   0.3353   0.0722   0.4298   0.1005   0.2342   0.1039   6.3112   0.7959   4.4002   1.1627 1.911068 1.409013 
1 1 1   45    7    3 o   3.1415   0.8424   0.1008   0.0734   0.1234   0.1035   0.0779   0.1042   3.3249   1.2056   2.9581   1.1770 0.3667686 1.684895 
1 1 1   45    7    4 o   4.9481   0.7765   0.2889   0.0747   0.2771   0.1024   0.3023   0.1093   4.8477   1.0834   5.0485   1.1128 -0.2008433 1.553069 
1 1 1   45    7    5 o   3.0455   0.8428   0.0887   0.0745   0.0866   0.1049   0.0908   0.1057   3.0275   1.1887   3.0635   1.1950 -0.3597736E-01 1.685575 
1 1 1   45    7    6 o   4.0272   0.8350   0.1962   0.0720   0.1697   0.1006   0.2240   0.1031   3.7546   1.1933   4.2997   1.1682 -0.5451069 1.669909 
1 1 1   45    7    7 o   5.1967   0.7092   0.3100   0.0710   0.2828   0.0979   0.3401   0.1031   4.9368   1.0253   5.4565   0.9800 -0.5196619 1.418358 
1 1 1   45    7    8 o   3.5840   0.8692   0.1477   0.0753   0.1147   0.1007   0.1895   0.1135   3.2400   1.1875   3.9280   1.2696 -0.6879783 1.738396 
1 1 1   45    7    9 o   5.8358   0.6369   0.3734   0.0741   0.3541   0.1004   0.3967   0.1100   5.6803   0.8835   5.9913   0.9176 -0.3110113 1.273808 
1 1 1   45    7   10 o   4.3459   0.8269   0.2288   0.0734   0.2210   0.1024   0.2370   0.1054   4.2717   1.1662   4.4200   1.1726 -0.1482463 1.653813 
1 1 1   45    7   11 o   3.0974   0.8197   0.0916   0.0716   0.0354   0.1003   0.1501   0.1024   2.6299   1.1103   3.5648   1.2062 -0.9348938 1.639423 
1 1 1   45    7   12 o   2.8876   0.8146   0.0645   0.0731   0.1135   0.1036   0.0159   0.1033   3.2399   1.2021   2.5353   1.0998 0.7046075 1.629282 
1 1 1   45    7   13 o   4.0539   0.8038   0.1977   0.0688   0.2360   0.0970   0.1590   0.0976   4.4568   1.0946   3.6509   1.1773 0.8059449 1.607543 
1 1 1   45    7   14 o   2.3715   0.7505  -0.0218   0.0743  -0.0643   0.1037   0.0227   0.1064   2.1386   0.9961   2.6044   1.1228 -0.4658892 1.500992 
1 1 1   45    7   15 o   2.3541   0.7463  -0.0282   0.0751   0.0260   0.1050  -0.0849   0.1073   2.6118   1.1205   2.0965   0.9860 0.5152915 1.492552 
1 1 1   45    7   16 o   3.1967   0.8038   0.1130   0.0650   0.1285   0.0904   0.0963   0.0935   3.3433   1.1333   3.0502   1.1400 0.2931037 1.607503 
1 1 1   45    7   17 o   2.3891   0.7267   0.0137   0.0635   0.0355   0.0860  -0.0126   0.0941   2.5011   1.0404   2.2771   1.0150 0.2239597 1.453477 
1 1 1   45    7   18 o   6.0834   0.4690   0.3878   0.0569   0.3477   0.0771   0.4355   0.0842   5.7373   0.6719   6.4296   0.6546 -0.6922493 0.9380617 
1 1 1   45    7   19 o   3.0271   0.6902   0.0808   0.0583   0.1871   0.0817  -0.0299   0.0833   4.0011   1.0177   2.0530   0.9326 1.948124 1.380433 
1 1 1   45    7   20 o   2.4275   0.7057   0.0358   0.0553   0.0468   0.0769   0.0240   0.0795   2.5049   1.0057   2.3501   0.9903 0.1548278 1.411384 
1 1 1   45    7   21 o   4.5800   0.5635   0.2285   0.0505   0.2482   0.0733   0.2106   0.0697   4.8114   0.7612   4.3486   0.8311 0.4627757 1.127028 
1 1 1   45    7   22 o   2.2685   0.6561   0.0247   0.0491   0.0587   0.0686  -0.0109   0.0703   2.5439   0.9699   1.9931   0.8838 0.5507894 1.312183 
1 1 1   45    7   23 o   2.0174   0.6228  -0.0039   0.0479  -0.0237   0.0667   0.0171   0.0688   1.8591   0.8406   2.1756   0.9193 -0.3165114 1.245647 
1 1 1   45    7   24 o   2.0587   0.6131   0.0038   0.0456   0.0467   0.0638  -0.0408   0.0651   2.3829   0.9287   1.7344   0.8006 0.6484990 1.226190 
1 1 1   45    7   25 o   2.1089   0.6257   0.0170   0.0447   0.0068   0.0624   0.0276   0.0640   2.0115   0.8636   2.2063   0.9056 -0.1948652 1.251376 
1 1 1   45    7   26 o   2.4835   0.6452   0.0593   0.0421   0.0538   0.0585   0.0651   0.0606   2.4121   0.9018   2.5549   0.9230 -0.1427939 1.290411 
1 1 1   45    7   27 o   2.2171   0.6182   0.0363   0.0407   0.0471   0.0568   0.0249   0.0583   2.3210   0.8831   2.1131   0.8655 0.2079010 1.236479 
1 1 1   45    8    0 o   1.9891   0.8796   0.0418   0.0989   0.0418   0.0989   0.0418   0.0989   1.9891   1.2439   1.9891   1.2439 0.000000 0.000000 
1 1 1   45    8    1 o   2.9031   0.8053   0.0706   0.0698   0.1152   0.1012   0.0302   0.0964   3.2463   1.1904   2.5600   1.0850 0.6862981 1.610656 
1 1 1   45    8    2 o   2.6015   0.7882   0.0254   0.0731   0.0140   0.0992   0.0389   0.1081   2.4853   1.0781   2.7176   1.1502 -0.2323253 1.576475 
1 1 1   45    8    3 o   5.7693   0.6302   0.3650   0.0726   0.3798   0.1064   0.3522   0.0993   5.8692   0.9068   5.6695   0.8754 0.1996522 1.260430 
1 1 1   45    8    4 o   2.8993   0.8352   0.0623   0.0782   0.0171   0.1148   0.1013   0.1068   2.6475   1.1542   3.1512   1.2074 -0.5036931 1.670305 
1 1 1   45    8    5 o   2.3206   0.7414  -0.0293   0.0739   0.0057   0.1053  -0.0633   0.1038   2.4976   1.0970   2.1435   0.9976 0.3541610 1.482813 
1 1 1   45    8    6 o   5.6242   0.6328   0.3506   0.0690   0.4103   0.0998   0.2962   0.0954   6.1578   0.8107   5.0905   0.9719 1.067328 1.265631 
1 1 1   45    8    7 o   3.2395   0.8546   0.1129   0.0746   0.1255   0.1008   0.0977   0.1110   3.3353   1.1918   3.1437   1.2250 0.1915622 1.709128 
1 1 1   45    8    8 o   2.9627   0.8080   0.0846   0.0679   0.0954   0.0939   0.0728   0.0982   3.0441   1.1415   2.8813   1.1439 0.1628830 1.616000 
1 1 1   45    8    9 o   3.1416   0.8139   0.1048   0.0674   0.0841   0.0933   0.1273   0.0974   2.9407   1.1281   3.3425   1.1734 -0.4018342 1.627755 
1 1 1   45    8   10 o   6.5013   0.4509   0.4436   0.0586   0.4315   0.0809   0.4569   0.0850   6.4115   0.6306   6.5911   0.6446 -0.1796041 0.9017212 
1 1 1   45    8   11 o   1.9325   0.6391  -0.0655   0.0619  -0.0571   0.0857  -0.0747   0.0894   1.9482   0.9067   1.9168   0.9010 0.3139627E-01 1.278267 
1 1 1   45    8   12 o   2.7947   0.7568   0.0738   0.0593   0.0760   0.0832   0.0716   0.0845   2.8106   1.0689   2.7787   1.0716 0.3189540E-01 1.513550 
1 1 1   45    8   13 o   2.4377   0.7140   0.0256   0.0588  -0.0150   0.0818   0.0691   0.0846   2.1178   0.9451   2.7577   1.0704 -0.6399217 1.427931 
1 1 1   45    8   14 o   3.1811   0.7438   0.1139   0.0561   0.1420   0.0784   0.0843   0.0803   3.4886   1.0436   2.8735   1.0601 0.6150937 1.487538 
1 1 1   45    8   15 f   2.2776   0.6892   0.0148   0.0559   0.0111   0.0794   0.0183   0.0788   2.2553   0.9711   2.3000   0.9781 -0.4470086E-01 1.378306 
1 1 1   45    8   16 o   1.9799   0.6354  -0.0324   0.0548  -0.0573   0.0758  -0.0050   0.0794   1.8092   0.8461   2.1506   0.9482 -0.3413531 1.270861 
1 1 1   45    8   17 o   2.1209   0.6538   0.0004   0.0524   0.0115   0.0737  -0.0109   0.0746   2.1916   0.9394   2.0502   0.9095 0.1414046 1.307565 
1 1 1   45    8   18 o   3.5747   0.6884   0.1480   0.0505   0.1503   0.0696   0.1453   0.0735   3.6123   0.9502   3.5372   0.9964 0.7517147E-01 1.376862 
1 1 1   45    8   19 o   1.8600   0.5971  -0.0551   0.0516  -0.1252   0.0723   0.0176   0.0735   1.4852   0.7267   2.2348   0.9475 -0.7495884 1.194101 
1 1 1   45    8   20 o   2.1623   0.6554   0.0102   0.0507   0.0192   0.0736   0.0022   0.0699   2.2481   0.9504   2.0765   0.9028 0.1715620 1.310828 
1 1 1   45    8   21 o   2.0823   0.6296  -0.0013   0.0485  -0.0431   0.0677   0.0428   0.0696   1.7625   0.8148   2.4021   0.9601 -0.6395755 1.259205 
1 1 1   45    8   22 o   4.8091   0.4462   0.2436   0.0426   0.2734   0.0603   0.2138   0.0603   5.1188   0.5890   4.4995   0.6704 0.6192694 0.8923811 
1 1 1   45    8   23 o   1.9097   0.6009  -0.0134   0.0463  -0.0160   0.0634  -0.0105   0.0677   1.8599   0.8310   1.9595   0.8683 -0.9962833E-01 1.201863 
1 1 1   45    8   24 o   3.6984   0.5397   0.1511   0.0386   0.1470   0.0539   0.1555   0.0553   3.6449   0.7634   3.7519   0.7632 -0.1069763 1.079481 
1 1 1   45    9    0 o   1.3087   0.6645  -0.1235   0.1045  -0.1235   0.1045  -0.1235   0.1045   1.3087   0.9397   1.3087   0.9397 0.000000 0.000000 
1 1 1   45    9    1 o   2.3072   0.7391  -0.0275   0.0734  -0.0242   0.1036  -0.0308   0.1041   2.3203   1.0484   2.2941   1.0422 0.2616692E-01 1.478285 
1 1 1   45    9    2 o   2.4899   0.7633   0.0048   0.0721   0.0532   0.1029  -0.0418   0.1010   2.7727   1.1449   2.2071   1.0099 0.5655308 1.526685 
1 1 1   45    9    3 o   2.6955   0.7851   0.0494   0.0685   0.0415   0.0999   0.0563   0.0940   2.6674   1.1163   2.7237   1.1044 -0.5632162E-01 1.570280 
1 1 1   45    9    4 o   2.3873   0.7239   0.0079   0.0638  -0.0355   0.0896   0.0526   0.0909   2.1031   0.9584   2.6715   1.0852 -0.5684431 1.447816 
1 1 1   45    9    5 o   2.7671   0.7741   0.0655   0.0634   0.0583   0.0879   0.0734   0.0915   2.6931   1.0780   2.8411   1.1112 -0.1480081 1.548204 
1 1 1   45    9    6 o   2.7925   0.7762   0.0675   0.0642   0.0890   0.0881   0.0433   0.0937   2.9575   1.1061   2.6274   1.0891 0.3301899 1.552310 
1 1 1   45    9    7 o   2.6467   0.7431   0.0565   0.0590   0.0436   0.0828   0.0699   0.0841   2.5322   1.0332   2.7612   1.0682 -0.2290256 1.486124 
1 1 1   45    9    8 o   2.0402   0.6536  -0.0312   0.0579  -0.0591   0.0814  -0.0027   0.0823   1.8802   0.8784   2.2002   0.9680 -0.3199669 1.307167 
1 1 1   45    9    9 o   2.2755   0.6904  -0.0000   0.0590   0.0533   0.0833  -0.0538   0.0836   2.6154   1.0481   1.9356   0.8988 0.6798005 1.380704 
1 1 1   45    9   10 o   2.8510   0.6791   0.0586   0.0571   0.1695   0.0804  -0.0542   0.0811   3.8021   1.0317   1.9000   0.8834 1.902078 1.358238 
1 1 1   45    9   11 o   2.4342   0.6933   0.0253   0.0563   0.0877   0.0794  -0.0381   0.0800   2.9026   1.0555   1.9657   0.8992 0.9368970 1.386585 
1 1 1   45    9   12 o   2.6883   0.7180   0.0674   0.0531   0.0512   0.0734   0.0852   0.0768   2.5125   0.9917   2.8641   1.0386 -0.3516195 1.436020 
1 1 1   45    9   13 o   1.9256   0.6223  -0.0363   0.0537  -0.0516   0.0746  -0.0199   0.0773   1.8211   0.8470   2.0302   0.9120 -0.2091117 1.244645 
1 1 1   45    9   14 o   3.8163   0.6500   0.1663   0.0491   0.1554   0.0682   0.1780   0.0707   3.6812   0.9263   3.9513   0.9120 -0.2701313 1.299915 
1 1 1   45    9   15 o   2.1681   0.6476   0.0119   0.0493   0.0418   0.0702  -0.0173   0.0694   2.3983   0.9617   1.9378   0.8674 0.4605904 1.295127 
1 1 1   45    9   16 o   2.7555   0.6543   0.0728   0.0473   0.1321   0.0667   0.0127   0.0672   3.3913   0.9476   2.1196   0.9023 1.271737 1.308503 
1 1 1   45    9   17 o   4.5544   0.5000   0.2234   0.0440   0.2596   0.0629   0.1886   0.0617   4.9725   0.6322   4.1362   0.7749 0.8363934 1.000079 
1 1 1   45    9   18 o   2.8708   0.6757   0.0899   0.0454   0.0797   0.0626   0.1013   0.0661   2.7353   0.9429   3.0062   0.9682 -0.2709019 1.351469 
1 1 1   45    9   19 o   2.0291   0.6143  -0.0151   0.0468   0.0517   0.0717  -0.0648   0.0618   2.5020   0.9825   1.5562   0.7377 0.9457064 1.228613 
1 1 1   45    9   20 o   2.2389   0.6333   0.0343   0.0433   0.0464   0.0609   0.0219   0.0615   2.3522   0.9092   2.1255   0.8818 0.2266512 1.266596 
1 1 1   45    9   21 o   2.6294   0.7897   0.0356   0.0692   0.0494   0.0824   0.0025   0.1278   2.5752   1.0381   2.6836   1.1904 -0.1083605 1.579489 
1 1 1   45   10    0 o   1.3621   0.6629  -0.0381   0.0794  -0.0381   0.0794  -0.0381   0.0794   1.3621   0.9374   1.3621   0.9374 0.000000 0.000000 
1 1 1   45   10    1 o   2.6412   0.7246   0.0614   0.0548   0.0694   0.0786   0.0539   0.0764   2.7197   1.0376   2.5626   1.0116 0.1571712 1.449128 
1 1 1   45   10    2 o   2.0938   0.6571  -0.0151   0.0563  -0.0600   0.0862   0.0181   0.0742   1.9410   0.9057   2.2466   0.9522 -0.3055950 1.314134 
1 1 1   45   10    3 o   3.5643   0.6669   0.1458   0.0507   0.0885   0.0714   0.2041   0.0721   2.8725   1.0053   4.2562   0.8767 -1.383679 1.333846 
1 1 1   45   10    4 o   2.1386   0.6583  -0.0072   0.0540  -0.0450   0.0744   0.0350   0.0787   1.8516   0.8552   2.4257   1.0012 -0.5740697 1.316684 
1 1 1   45   10    5 o   4.2535   0.6022   0.2064   0.0499   0.2678   0.0693   0.1402   0.0719   5.0281   0.6891   3.4789   0.9878 1.549196 1.204436 
1 1 1   45   10    6 o   2.5587   0.7116   0.0428   0.0555  -0.0005   0.0749   0.0955   0.0827   2.1232   0.9290   2.9941   1.0783 -0.8708515 1.423281 
1 1 1   45   10    7 o   2.5688   0.6906   0.0253   0.0572  -0.0656   0.0786   0.1277   0.0834   1.8102   0.8496   3.3273   1.0891 -1.517062 1.381233 
1 1 1   45   10    8 o   2.2139   0.6828   0.0026   0.0570  -0.0046   0.0803   0.0099   0.0808   2.1638   0.9538   2.2640   0.9774 -0.1002109 1.365695 
1 1 1   45   10    9 o   2.1561   0.6772  -0.0110   0.0585  -0.0129   0.0799  -0.0088   0.0860   2.1061   0.9371   2.2060   0.9778 -0.9984851E-01 1.354365 
1 1 1   45   10   10 o   2.3662   0.6921   0.0314   0.0532   0.0275   0.0723   0.0361   0.0786   2.2989   0.9550   2.4334   1.0020 -0.1344874 1.384237 
1 1 1   45   10   11 o   1.7910   0.5882  -0.0601   0.0523  -0.0162   0.0723  -0.1084   0.0758   1.9864   0.8876   1.5955   0.7720 0.3909280 1.176370 
1 1 1   45   10   12 o   2.6785   0.6684   0.0640   0.0482   0.0129   0.0665   0.1208   0.0701   2.1126   0.8984   3.2444   0.9898 -1.131774 1.336717 
1 1 1   45   10   13 o   3.1707   0.6572   0.1144   0.0453   0.1403   0.0632   0.0871   0.0649   3.5086   0.8970   2.8328   0.9607 0.6758673 1.314355 
1 1 1   45   10   14 o   3.0718   0.6624   0.1068   0.0444   0.1075   0.0615   0.1060   0.0641   3.0819   0.9244   3.0618   0.9490 0.2006888E-01 1.324841 
1 1 1   45   10   15 o   2.3934   0.6377   0.0319   0.0462  -0.0261   0.0627   0.1007   0.0683   1.7840   0.8101   3.0029   0.9852 -1.218897 1.275470 
1 1 1   45   10   16 o   2.3309   0.6618   0.0352   0.0481   0.0595   0.0675   0.0102   0.0685   2.5445   0.9644   2.1173   0.9066 0.4271545 1.323632 
1 1 1   45   11    0 o   5.6849   0.3564   0.3357   0.0564   0.3357   0.0564   0.3357   0.0564   5.6849   0.5040   5.6849   0.5040 0.000000 0.000000 
1 1 1   45   11    1 o   3.1272   0.6515   0.1109   0.0435   0.1137   0.0622   0.1083   0.0608   3.1615   0.9252   3.0929   0.9175 0.6865859E-01 1.302953 
1 1 1   45   11    2 o   1.9855   0.6063   0.0016   0.0445   0.0190   0.0628  -0.0159   0.0630   2.1171   0.8856   1.8539   0.8283 0.2631783 1.212557 
1 1 1   45   11    3 o   2.1811   0.6302   0.0259   0.0441   0.0446   0.0626   0.0074   0.0621   2.3500   0.9190   2.0122   0.8626 0.3378127 1.260415 
1 1 1   45   11    4 o   2.0912   0.6394   0.0038   0.0489  -0.0072   0.0656   0.0175   0.0732   1.9522   0.8611   2.2302   0.9455 -0.2779989 1.278879 
1 1 1   45   11    5 o   2.1598   0.6467   0.0156   0.0484   0.0215   0.0692   0.0101   0.0676   2.2148   0.9282   2.1047   0.9008 0.1101112 1.293446 
1 1 1   45   11    6 f   2.6858   0.6489   0.0625   0.0475  -0.0028   0.0662   0.1315   0.0680   1.9923   0.8725   3.3794   0.9608 -1.387067 1.297877 
1 1 1   45   11    7 o   2.3926   0.6434   0.0419   0.0457   0.0859   0.0639  -0.0041   0.0654   2.8142   0.9528   1.9710   0.8649 0.8431948 1.286836 
1 1 1   45   11    8 o   2.4359   0.6579   0.0510   0.0452   0.0682   0.0637   0.0335   0.0643   2.6099   0.9456   2.2619   0.9150 0.3480091 1.315793 
1 1 1   45   11    9 o   1.9223   0.6030  -0.0112   0.0462  -0.0157   0.0643  -0.0064   0.0663   1.8755   0.8376   1.9691   0.8676 -0.9353817E-01 1.205952 
1 1 1   45   11   10 o   3.2729   0.6912   0.1225   0.0490   0.1033   0.0689   0.1423   0.0699   3.0353   0.9895   3.5105   0.9654 -0.4751978 1.382392 
1 1 1   46    1    0 o   6.8748   0.8844   0.5385   0.1559   0.5385   0.1559   0.5385   0.1559   6.8748   1.2507   6.8748   1.2507 0.000000 0.000000 
1 1 1   46    1    1 o   4.2877   1.0464   0.2127   0.1097   0.2447   0.1555   0.1809   0.1547   4.5266   1.4866   4.0489   1.4730 0.4776945 2.092779 
1 1 1   46    1    2 o   3.7444   1.0111   0.1061   0.1140   0.2498   0.1681  -0.0164   0.1551   4.5621   1.5455   2.9266   1.3040 1.635467 2.022110 
1 1 1   46    1    3 o   3.5216   0.9938   0.0873   0.1111   0.1832   0.1577  -0.0073   0.1565   4.0665   1.4866   2.9768   1.3194 1.089775 1.987686 
1 1 1   46    1    4 o   7.1556   0.7974   0.5732   0.1107   0.5038   0.1563   0.6430   0.1567   6.6203   1.2268   7.6908   1.0190 -1.070555 1.594752 
1 1 1   46    1    5 o   8.2102   0.6818   0.7254   0.1117   0.6943   0.1520   0.7619   0.1647   8.0308   0.9465   8.3896   0.9817 -0.3588600 1.363666 
1 1 1   46    1    6 o   3.4636   1.0111   0.0824   0.1145   0.0365   0.1582   0.1330   0.1660   3.1783   1.3697   3.7490   1.4877 -0.5707183 2.022248 
1 1 1   46    1    7 o   3.0960   0.9536   0.0054   0.1132  -0.0699   0.1555   0.0903   0.1652   2.6983   1.2425   3.4937   1.4470 -0.7954109 1.907218 
1 1 1   46    1    8 o   9.4040   0.5947   0.9483   0.1108   1.0709   0.1552   0.8207   0.1583   10.075   0.7701   8.7328   0.9065 1.342523 1.189474 
1 1 1   46    1    9 o   3.8094   1.0417   0.1526   0.1129   0.1434   0.1632   0.1610   0.1562   3.7648   1.4812   3.8541   1.4650 -0.8920908E-01 2.083300 
1 1 1   46    1   10 o   3.3107   0.9684   0.0751   0.1060   0.1288   0.1510   0.0229   0.1490   3.6112   1.4233   3.0103   1.3136 0.6009760 1.936788 
1 1 1   46    1   11 o   10.708   0.5543   1.2179   0.1185   1.1291   0.1644   1.3140   0.1710   10.290   0.7991   11.126   0.7686 -0.8363342 1.108686 
1 1 1   46    1   12 o   3.0674   0.9333   0.0423   0.1039   0.0650   0.1421   0.0164   0.1522   3.1546   1.3262   2.9802   1.3135 0.1744471 1.866575 
1 1 1   46    1   13 o   8.9576   0.5393   0.8561   0.0965   0.8080   0.1363   0.9046   0.1366   8.6886   0.7844   9.2265   0.7404 -0.5378466 1.078633 
1 1 1   46    1   14 o   2.9121   0.8849   0.0281   0.0964   0.0916   0.1321  -0.0444   0.1411   3.2205   1.3079   2.6038   1.1924 0.6167464 1.769861 
1 1 1   46    1   15 o   6.6557   0.6790   0.4939   0.0904   0.4892   0.1271   0.4987   0.1286   6.6247   0.9592   6.6868   0.9613 -0.6213760E-01 1.357997 
1 1 1   46    1   16 o   5.7482   0.7970   0.3904   0.0883   0.3742   0.1235   0.4074   0.1263   5.6131   1.1398   5.8832   1.1142 -0.2701263 1.593979 
1 1 1   46    1   17 o   2.9653   0.8680   0.0536   0.0873  -0.0105   0.1230   0.1184   0.1238   2.5789   1.1548   3.3517   1.2962 -0.7728665 1.736008 
1 1 1   46    1   18 o   4.3708   0.8984   0.2386   0.0838   0.2649   0.1164   0.2102   0.1206   4.6378   1.2331   4.1039   1.3070 0.5338907 1.796887 
1 1 1   46    1   19 o   2.9980   0.8540   0.0707   0.0809   0.1198   0.1138   0.0207   0.1149   3.3281   1.2549   2.6679   1.1588 0.6602027 1.708086 
1 1 1   46    1   20 o   3.9348   0.8586   0.1874   0.0781   0.2534   0.1089   0.1175   0.1120   4.5669   1.1828   3.3028   1.2450 1.264196 1.717252 
1 1 1   46    1   21 o   3.7167   0.8847   0.1663   0.0779   0.1583   0.1107   0.1741   0.1096   3.6447   1.2539   3.7887   1.2483 -0.1439960 1.769344 
1 1 1   46    1   22 o   2.8163   0.8220   0.0547   0.0755   0.0761   0.1062   0.0329   0.1075   2.9573   1.1843   2.6754   1.1402 0.2819309 1.643963 
1 1 1   46    1   23 o   2.9571   0.8381   0.0744   0.0760   0.0514   0.1088   0.0963   0.1063   2.8053   1.1690   3.1089   1.2013 -0.3036513 1.676227 
1 1 1   46    1   24 o   7.9574   0.5190   0.7005   0.0789   0.5494   0.1213   0.8114   0.1039   7.0959   0.8546   8.8189   0.5891 -1.723015 1.037968 
1 1 1   46    1   25 o   2.6444   0.7907   0.0274   0.0739  -0.0212   0.1049   0.0754   0.1043   2.3489   1.0584   2.9398   1.1750 -0.5908165 1.581440 
1 1 1   46    1   26 o   2.4370   0.7692  -0.0108   0.0765  -0.0187   0.1092  -0.0032   0.1073   2.4065   1.0825   2.4675   1.0932 -0.6095433E-01 1.538471 
1 1 1   46    1   27 o   2.5987   0.8038   0.0100   0.0804   0.0442   0.1023  -0.0456   0.1302   2.7053   1.1306   2.4920   1.1430 0.2133193 1.607682 
1 1 1   46    1   28 o   3.5066   0.7729   0.1415   0.0667   0.2154   0.0903   0.0530   0.0988   4.2743   1.0602   2.7388   1.1250 1.535466 1.545807 
1 1 1   46    1   29 o   2.6192   0.7530   0.0471   0.0616   0.0294   0.0825   0.0695   0.0927   2.4204   1.0137   2.8179   1.1139 -0.3975227 1.506084 
1 1 1   46    1   30 o   3.4081   0.7457   0.1218   0.0584   0.0648   0.0757   0.2057   0.0919   2.6562   1.0171   4.1599   1.0908 -1.503681 1.491438 
1 1 1   46    1   31 f   2.1939   0.6751   0.0008   0.0555  -0.0174   0.0748   0.0230   0.0826   2.0123   0.9008   2.3756   1.0057 -0.3632727 1.350102 
1 1 1   46    1   32 o   2.1908   0.6806  -0.0021   0.0574  -0.0059   0.0798   0.0019   0.0826   2.1492   0.9486   2.2325   0.9761 -0.8327651E-01 1.361128 
1 1 1   46    1   33 o   5.1442   0.5009   0.2936   0.0481   0.3478   0.0644   0.2254   0.0722   5.7868   0.5565   4.5015   0.8329 1.285295 1.001734 
1 1 1   46    1   34 o   2.0920   0.6369   0.0028   0.0488  -0.0210   0.0672   0.0294   0.0711   1.8828   0.8478   2.3011   0.9508 -0.4182702 1.273850 
1 1 1   46    1   35 o   1.8573   0.5874  -0.0227   0.0462   0.0083   0.0630  -0.0588   0.0680   2.0305   0.8693   1.6841   0.7903 0.3464357 1.174871 
1 1 1   46    1   36 o   2.3368   0.6201   0.0388   0.0416   0.0003   0.0562   0.0856   0.0619   1.8691   0.8110   2.8044   0.9382 -0.9353318 1.240167 
1 1 1   46    2    0 o   2.9503   1.1553   0.1466   0.1392   0.1466   0.1392   0.1466   0.1392   2.9503   1.6338   2.9503   1.6338 0.000000 0.000000 
1 1 1   46    2    1 o   4.6329   0.9833   0.2664   0.0989   0.3051   0.1421   0.2300   0.1377   4.9488   1.3826   4.3169   1.3986 0.6318874 1.966673 
1 1 1   46    2    2 o   5.2847   0.9672   0.3449   0.1030   0.3735   0.1509   0.3199   0.1410   5.4878   1.3758   5.0816   1.3598 0.4062223 1.934432 
1 1 1   46    2    3 o   4.2664   0.9872   0.2227   0.0989   0.2760   0.1403   0.1701   0.1394   4.6977   1.3942   3.8350   1.3979 0.8626335 1.974334 
1 1 1   46    2    4 o   7.1637   0.6869   0.5664   0.0981   0.5171   0.1384   0.6162   0.1390   6.8194   1.0149   7.5081   0.9259 -0.6887412 1.373805 
1 1 1   46    2    5 o   10.284   0.4859   1.1103   0.0996   1.0844   0.1345   1.1416   0.1480   10.170   0.6615   10.397   0.7119 -0.2271166 0.9718163 
1 1 1   46    2    6 o   10.639   0.4479   1.1835   0.0953   1.1933   0.1330   1.1732   0.1365   10.693   0.6221   10.586   0.6447 0.1065617 0.8958437 
1 1 1   46    2    7 o   2.8619   0.8858   0.0181   0.0971  -0.0066   0.1360   0.0437   0.1386   2.7279   1.2179   2.9960   1.2865 -0.2680330 1.771577 
1 1 1   46    2    8 o   3.1482   0.9499   0.0603   0.1058   0.0427   0.1510   0.0772   0.1484   3.0668   1.3301   3.2296   1.3564 -0.1627645 1.899794 
1 1 1   46    2    9 o   4.4357   0.9615   0.2491   0.0989   0.3412   0.1386   0.1536   0.1411   5.2105   1.3266   3.6609   1.3921 1.549567 1.923022 
1 1 1   46    2   10 o   4.3267   0.9771   0.2391   0.0969   0.2825   0.1366   0.1952   0.1374   4.6952   1.3702   3.9581   1.3935 0.7370942 1.954280 
1 1 1   46    2   11 o   4.9287   0.9461   0.3107   0.0975   0.3706   0.1354   0.2461   0.1405   5.4896   1.2593   4.3678   1.4124 1.121731 1.892262 
1 1 1   46    2   12 o   2.3708   0.7935  -0.1080   0.0994  -0.0775   0.1435  -0.1362   0.1378   2.4915   1.1648   2.2500   1.0777 0.2415195 1.586942 
1 1 1   46    2   13 o   8.1379   0.5523   0.7132   0.0896   0.7860   0.1275   0.6424   0.1258   8.5751   0.7434   7.7006   0.8169 0.8744979 1.104500 
1 1 1   46    2   14 o   9.0622   0.4831   0.8698   0.0874   0.8511   0.1262   0.8871   0.1213   8.9523   0.7046   9.1721   0.6610 -0.2198257 0.9661086 
1 1 1   46    2   15 o   2.9683   0.8611   0.0505   0.0845  -0.0156   0.1133   0.1336   0.1270   2.4617   1.1050   3.4748   1.3209 -1.013070 1.722185 
1 1 1   46    2   16 o   5.1826   0.7640   0.3147   0.0784   0.2137   0.1090   0.4234   0.1130   4.1722   1.2257   6.1931   0.9122 -2.020961 1.527955 
1 1 1   46    2   17 o   3.4380   0.8649   0.1329   0.0762   0.0940   0.1067   0.1734   0.1089   3.0935   1.2018   3.7826   1.2442 -0.6890879 1.729801 
1 1 1   46    2   18 o   3.8779   0.8613   0.1818   0.0750   0.1537   0.1043   0.2117   0.1078   3.5992   1.2175   4.1566   1.2186 -0.5574059 1.722579 
1 1 1   46    2   19 o   4.4945   0.8059   0.2425   0.0725   0.2338   0.1010   0.2519   0.1043   4.4107   1.1376   4.5784   1.1417 -0.1677790 1.611715 
1 1 1   46    2   20 o   2.6263   0.7890   0.0310   0.0726   0.0134   0.1027   0.0486   0.1026   2.5151   1.0939   2.7375   1.1373 -0.2224762 1.578061 
1 1 1   46    2   21 o   2.6068   0.7838   0.0260   0.0731   0.0622   0.1001  -0.0155   0.1071   2.8131   1.1400   2.4006   1.0761 0.4124753 1.567656 
1 1 1   46    2   22 o   3.6981   0.8426   0.1630   0.0742   0.2165   0.1020   0.1030   0.1080   4.2263   1.1684   3.1698   1.2144 1.056509 1.685197 
1 1 1   46    2   23 o   3.1945   0.8406   0.0989   0.0757   0.1666   0.1083   0.0345   0.1057   3.7189   1.2409   2.6701   1.1342 1.048796 1.681141 
1 1 1   46    2   24 o   2.6839   0.8048   0.0329   0.0753   0.0073   0.1036   0.0615   0.1096   2.4899   1.0908   2.8778   1.1837 -0.3878551 1.609673 
1 1 1   46    2   25 o   3.0170   0.7875   0.0795   0.0672   0.0119   0.0918   0.1575   0.0986   2.3978   1.0387   3.6362   1.1839 -1.238447 1.574963 
1 1 1   46    2   26 o   2.5893   0.7753   0.0317   0.0697   0.0519   0.0904   0.0019   0.1094   2.6618   1.0816   2.5168   1.1110 0.1450198 1.550557 
1 1 1   46    2   27 o   2.8042   0.7394   0.0438   0.0669   0.1548   0.0923  -0.0795   0.0972   3.6114   1.1424   1.9970   0.9390 1.614400 1.478758 
1 1 1   46    2   28 o   2.5378   0.7228   0.0319   0.0615   0.0944   0.0839  -0.0407   0.0904   2.9885   1.0851   2.0872   0.9552 0.9013951 1.445642 
1 1 1   46    2   29 f   2.4113   0.7106   0.0205   0.0589  -0.0239   0.0817   0.0687   0.0850   2.0653   0.9324   2.7573   1.0726 -0.6919222 1.421213 
1 1 1   46    2   30 o   2.8019   0.7359   0.0761   0.0550   0.0587   0.0735   0.0983   0.0830   2.5815   0.9986   3.0222   1.0811 -0.4407482 1.471718 
1 1 1   46    2   31 o   2.8572   0.7077   0.0859   0.0513   0.1142   0.0705   0.0539   0.0749   3.1651   0.9984   2.5494   1.0032 0.6157339 1.415355 
1 1 1   46    2   32 o   2.2582   0.6485   0.0242   0.0479   0.0631   0.0678  -0.0148   0.0678   2.5836   0.9695   1.9327   0.8617 0.6508942 1.297075 
1 1 1   46    2   33 o   2.1986   0.6247   0.0216   0.0456   0.0657   0.0617  -0.0312   0.0676   2.5688   0.9310   1.8284   0.8331 0.7403662 1.249310 
1 1 1   46    2   34 o   2.0543   0.6076   0.0122   0.0426  -0.0117   0.0584   0.0394   0.0622   1.8125   0.8043   2.2960   0.9110 -0.4835292 1.215259 
1 1 1   46    3    0 o   11.304   0.3974   1.3122   0.1264   1.3122   0.1264   1.3122   0.1264   11.304   0.5620   11.304   0.5620 0.000000 0.000000 
1 1 1   46    3    1 o   3.5649   0.8938   0.1264   0.0906   0.2504   0.1278   0.0012   0.1284   4.4473   1.3327   2.6825   1.1912 1.764843 1.787504 
1 1 1   46    3    2 o   3.7948   0.9548   0.1703   0.0923   0.2215   0.1359   0.1264   0.1257   4.1729   1.3897   3.4166   1.3097 0.7562892 1.909591 
1 1 1   46    3    3 o   6.7805   0.6836   0.5218   0.0881   0.4052   0.1245   0.6389   0.1248   5.8776   1.1000   7.6835   0.8119 -1.805836 1.367187 
1 1 1   46    3    4 f   3.7064   0.9161   0.1559   0.0890   0.2401   0.1261   0.0725   0.1255   4.3588   1.3273   3.0539   1.2629 1.304875 1.832118 
1 1 1   46    3    5 o   3.9765   0.9511   0.1931   0.0906   0.1519   0.1234   0.2413   0.1335   3.6076   1.3154   4.3454   1.3739 -0.7378139 1.902115 
1 1 1   46    3    6 o   8.0324   0.5375   0.6910   0.0863   0.6678   0.1199   0.7160   0.1243   7.8927   0.7597   8.1721   0.7607 -0.2793303 1.075087 
1 1 1   46    3    7 o   4.9299   0.8652   0.2940   0.0874   0.4072   0.1292   0.1983   0.1187   5.8593   1.1432   4.0004   1.2991 1.858955 1.730491 
1 1 1   46    3    8 o   6.8230   0.6307   0.5107   0.0859   0.4700   0.1190   0.5551   0.1241   6.5253   0.9121   7.1206   0.8715 -0.5953650 1.261487 
1 1 1   46    3    9 o   4.0974   0.8944   0.2065   0.0836   0.2687   0.1177   0.1431   0.1187   4.6670   1.2396   3.5278   1.2897 1.139224 1.788849 
1 1 1   46    3   10 o   3.5764   0.9155   0.1445   0.0875   0.2026   0.1221   0.0832   0.1253   4.0338   1.3175   3.1191   1.2715 0.9146659 1.830967 
1 1 1   46    3   11 o   7.7138   0.5576   0.6395   0.0855   0.6256   0.1147   0.6570   0.1285   7.6460   0.7499   7.7815   0.8254 -0.1354876 1.115203 
1 1 1   46    3   12 o   5.8036   0.7622   0.4088   0.0844   0.2139   0.1196   0.6018   0.1190   4.1397   1.2994   7.4676   0.7970 -3.327927 1.524360 
1 1 1   46    3   13 o   2.8319   0.8385   0.0369   0.0846   0.1051   0.1143  -0.0454   0.1257   3.2142   1.2451   2.4496   1.1233 0.7645810 1.676933 
1 1 1   46    3   14 o   9.3354   0.4304   0.9122   0.0800   0.8094   0.1119   1.0197   0.1145   8.7772   0.6373   9.8937   0.5786 -1.116455 0.8607904 
1 1 1   46    3   15 o   2.6027   0.8095  -0.0028   0.0824  -0.0477   0.1109   0.0525   0.1231   2.2897   1.0522   2.9157   1.2306 -0.6259859 1.619099 
1 1 1   46    3   16 o   5.5275   0.7326   0.3523   0.0777   0.3393   0.1049   0.3681   0.1158   5.4354   1.0025   5.6196   1.0686 -0.1842527 1.465242 
1 1 1   46    3   17 o   2.6072   0.7955   0.0209   0.0755   0.0047   0.1035   0.0393   0.1105   2.4740   1.0869   2.7405   1.1617 -0.2664616 1.590913 
1 1 1   46    3   18 o   3.4841   0.8591   0.1406   0.0736   0.1304   0.1004   0.1525   0.1080   3.3774   1.1911   3.5908   1.2383 -0.2134433 1.718163 
1 1 1   46    3   19 o   2.6869   0.7963   0.0410   0.0721   0.0275   0.0994   0.0559   0.1046   2.5706   1.0962   2.8033   1.1552 -0.2327290 1.592559 
1 1 1   46    3   20 o   2.5302   0.7782   0.0106   0.0745   0.0406   0.1026  -0.0228   0.1082   2.6840   1.1276   2.3764   1.0728 0.3076086 1.556404 
1 1 1   46    3   21 o   3.4213   0.8432   0.1344   0.0708   0.1237   0.0967   0.1467   0.1041   3.3083   1.1687   3.5344   1.2158 -0.2261357 1.686362 
1 1 1   46    3   22 o   6.0546   0.5804   0.3960   0.0702   0.3689   0.0961   0.4270   0.1026   5.8315   0.8241   6.2777   0.8175 -0.4461989 1.160746 
1 1 1   46    3   23 o   3.9448   0.7924   0.1893   0.0686   0.2440   0.0929   0.1235   0.1018   4.5686   1.0394   3.3210   1.1963 1.247527 1.584770 
1 1 1   46    3   24 o   2.6670   0.7551   0.0368   0.0653  -0.0289   0.0894   0.1122   0.0957   2.1335   0.9682   3.2005   1.1590 -1.067009 1.510240 
1 1 1   46    3   25 o   2.4075   0.7278   0.0181   0.0617   0.0059   0.0816   0.0343   0.0942   2.2461   0.9759   2.5688   1.0800 -0.3227572 1.455624 
1 1 1   46    3   26 o   2.7620   0.7164   0.0598   0.0579   0.1352   0.0821  -0.0148   0.0816   3.4070   1.0774   2.1170   0.9445 1.290033 1.432796 
1 1 1   46    3   27 o   2.3691   0.6975   0.0286   0.0551   0.0435   0.0757   0.0118   0.0804   2.4660   0.9947   2.2723   0.9779 0.1937599 1.394916 
1 1 1   46    3   28 f   2.1409   0.6455   0.0035   0.0507   0.0431   0.0713  -0.0368   0.0719   2.4212   0.9703   1.8605   0.8518 0.5606813 1.291088 
1 1 1   46    3   29 o   2.2103   0.6468   0.0255   0.0467   0.0284   0.0642   0.0221   0.0680   2.2148   0.9075   2.2058   0.9218 0.8998871E-02 1.293549 
1 1 1   46    3   30 o   2.1490   0.6068   0.0057   0.0449  -0.0605   0.0624   0.0768   0.0647   1.5871   0.7480   2.7108   0.9557 -1.123777 1.213626 
1 1 1   46    3   31 o   2.5628   0.6583   0.0655   0.0437   0.0749   0.0570   0.0518   0.0682   2.6527   0.8999   2.4728   0.9609 0.1798918 1.316556 
1 1 1   46    3   32 o   1.6336   0.5355  -0.0443   0.0423  -0.0569   0.0591  -0.0311   0.0605   1.5496   0.7297   1.7176   0.7841 -0.1679767 1.071091 
1 1 1   46    4    0 o   1.5294   0.7598  -0.0893   0.1185  -0.0893   0.1185  -0.0893   0.1185   1.5294   1.0746   1.5294   1.0746 0.000000 0.000000 
1 1 1   46    4    1 o   5.8000   0.7197   0.3838   0.0817   0.3933   0.1141   0.3738   0.1170   5.9387   0.9606   5.6612   1.0720 0.2774806 1.439428 
1 1 1   46    4    2 o   7.9679   0.5160   0.6771   0.0821   0.7178   0.1168   0.6374   0.1155   8.2171   0.7108   7.7187   0.7481 0.4983821 1.031980 
1 1 1   46    4    3 o   2.5816   0.8045  -0.0134   0.0842   0.0618   0.1202  -0.0859   0.1180   2.9523   1.2292   2.2109   1.0382 0.7414703 1.608986 
1 1 1   46    4    4 o   4.3091   0.8728   0.2283   0.0827   0.1517   0.1168   0.3054   0.1172   3.5944   1.2826   5.0239   1.1840 -1.429541 1.745558 
1 1 1   46    4    5 o   6.8284   0.6043   0.5096   0.0823   0.5250   0.1135   0.4926   0.1195   6.9629   0.8151   6.6939   0.8923 0.2689853 1.208535 
1 1 1   46    4    6 f   3.1465   0.8723   0.0918   0.0813   0.0513   0.1134   0.1347   0.1167   2.8382   1.1887   3.4548   1.2771 -0.6165698 1.744672 
1 1 1   46    4    7 o   2.4603   0.7825  -0.0195   0.0811  -0.0338   0.1152  -0.0053   0.1144   2.3960   1.0905   2.5246   1.1224 -0.1285703 1.564916 
1 1 1   46    4    8 o   3.2906   0.8559   0.1064   0.0798   0.1872   0.1122   0.0236   0.1135   3.9086   1.2624   2.6726   1.1562 1.235926 1.711860 
1 1 1   46    4    9 o   2.4111   0.7678  -0.0260   0.0786  -0.0648   0.1095   0.0152   0.1130   2.2013   1.0245   2.6210   1.1437 -0.4197228 1.535503 
1 1 1   46    4   10 o   2.7650   0.8296   0.0403   0.0796   0.0399   0.1076   0.0407   0.1182   2.7207   1.1494   2.8093   1.1966 -0.8862662E-01 1.659198 
1 1 1   46    4   11 o   2.9247   0.8298   0.0560   0.0780  -0.0138   0.1077   0.1331   0.1132   2.4161   1.0813   3.4333   1.2591 -1.017130 1.659638 
1 1 1   46    4   12 o   7.7280   0.4937   0.6335   0.0763   0.6424   0.1085   0.6247   0.1073   7.7826   0.6972   7.6734   0.6992 0.1091971 0.9873975 
1 1 1   46    4   13 o   3.2835   0.8899   0.1121   0.0829   0.0830   0.1207   0.1380   0.1140   3.0910   1.2522   3.4760   1.2648 -0.3850436 1.779797 
1 1 1   46    4   14 o   3.2809   0.8742   0.1150   0.0783   0.1033   0.1089   0.1276   0.1126   3.1758   1.2185   3.3861   1.2538 -0.2103455 1.748317 
1 1 1   46    4   15 o   2.6093   0.8013   0.0121   0.0797   0.0529   0.1074  -0.0380   0.1188   2.8043   1.1643   2.4143   1.1012 0.3900478 1.602596 
1 1 1   46    4   16 o   2.6102   0.8024  -0.0062   0.0812  -0.0778   0.1099   0.0797   0.1204   2.1529   1.0094   3.0674   1.2476 -0.9144392 1.604792 
1 1 1   46    4   17 o   4.3633   0.9260   0.2367   0.0873   0.2773   0.1297   0.2031   0.1181   4.6820   1.3254   4.0447   1.2936 0.6372790 1.852054 
1 1 1   46    4   18 f   2.8300   0.8356   0.0319   0.0826  -0.0391   0.1126   0.1144   0.1214   2.3465   1.0707   3.3136   1.2832 -0.9670832 1.671266 
1 1 1   46    4   19 o   2.2097   0.7186  -0.0532   0.0742  -0.0166   0.1035  -0.0920   0.1065   2.3579   1.0575   2.0615   0.9733 0.2963579 1.437228 
1 1 1   46    4   20 o   3.7202   0.8206   0.1627   0.0683   0.1293   0.0926   0.2025   0.1010   3.3543   1.1473   4.0860   1.1734 -0.7316582 1.641109 
1 1 1   46    4   21 o   5.4384   0.5680   0.3187   0.0617   0.2938   0.0850   0.3464   0.0896   5.2083   0.8161   5.6685   0.7903 -0.4602265 1.136026 
1 1 1   46    4   22 o   3.0848   0.7973   0.1015   0.0646   0.0867   0.0939   0.1148   0.0890   2.9663   1.1332   3.2034   1.1218 -0.2371120 1.594584 
1 1 1   46    4   23 o   3.8806   0.6804   0.1735   0.0527   0.1558   0.0735   0.1924   0.0756   3.6648   0.9821   4.0964   0.9419 -0.4315786 1.360784 
1 1 1   46    4   24 o   2.2756   0.6709   0.0154   0.0527  -0.0259   0.0732   0.0598   0.0759   1.9392   0.8784   2.6119   1.0142 -0.6726054 1.341704 
1 1 1   46    4   25 o   3.2306   0.6831   0.1186   0.0497   0.1597   0.0693   0.0750   0.0714   3.7310   0.9305   2.7302   1.0003 1.000780 1.366212 
1 1 1   46    4   26 o   2.8818   0.6929   0.0906   0.0479   0.0960   0.0666   0.0847   0.0688   2.9437   0.9728   2.8198   0.9870 0.1238146 1.385817 
1 1 1   46    4   27 o   4.7299   0.4549   0.2346   0.0430   0.2201   0.0589   0.2509   0.0628   4.5750   0.6442   4.8848   0.6424 -0.3098631 0.9098221 
1 1 1   46    4   28 o   2.5201   0.6435   0.0553   0.0451   0.0062   0.0649   0.1013   0.0627   2.0397   0.8782   3.0006   0.9408 -0.9609165 1.287008 
1 1 1   46    4   29 o   2.6103   0.6327   0.0679   0.0424   0.1046   0.0586   0.0279   0.0613   3.0443   0.9009   2.1763   0.8887 0.8680265 1.265441 
1 1 1   46    4   30 o   2.1180   0.6093   0.0266   0.0406   0.0238   0.0564   0.0296   0.0584   2.0776   0.8508   2.1583   0.8725 -0.8075881E-01 1.218658 
1 1 1   46    5    0 o   7.1444   0.5150   0.5424   0.1021   0.5424   0.1021   0.5424   0.1021   7.1444   0.7283   7.1444   0.7283 0.000000 0.000000 
1 1 1   46    5    1 o   5.7404   0.6681   0.3726   0.0735   0.4541   0.1046   0.2931   0.1033   6.4807   0.8072   5.0000   1.0649 1.480704 1.336277 
1 1 1   46    5    2 o   3.1755   0.8590   0.1034   0.0762   0.1136   0.1087   0.0936   0.1069   3.2596   1.2268   3.0914   1.2027 0.1682808 1.718009 
1 1 1   46    5    3 o   3.5964   0.8313   0.1478   0.0732   0.2193   0.1037   0.0769   0.1032   4.2483   1.1796   2.9445   1.1715 1.303711 1.662505 
1 1 1   46    5    4 o   3.3534   0.8587   0.1243   0.0757   0.1612   0.1054   0.0849   0.1089   3.6690   1.2239   3.0379   1.2050 0.6310544 1.717491 
1 1 1   46    5    5 o   8.8883   0.4046   0.8221   0.0719   0.8168   0.0996   0.8278   0.1039   8.8652   0.5616   8.9114   0.5827 -0.4621792E-01 0.8092947 
1 1 1   46    5    6 o   3.5071   0.8962   0.1400   0.0806   0.1638   0.1201   0.1205   0.1087   3.6979   1.3028   3.3162   1.2310 0.3816829 1.792442 
1 1 1   46    5    7 o   2.2828   0.7359  -0.0370   0.0747  -0.0392   0.1030  -0.0344   0.1084   2.2427   1.0237   2.3229   1.0574 -0.8016729E-01 1.471759 
1 1 1   46    5    8 o   2.2212   0.7207  -0.0681   0.0752  -0.1423   0.1034   0.0153   0.1095   1.8522   0.8971   2.5902   1.1283 -0.7379404 1.441496 
1 1 1   46    5    9 f   3.0642   0.8635   0.0841   0.0781   0.0726   0.1008   0.1014   0.1235   2.8966   1.1561   3.2319   1.2828 -0.3352182 1.726915 
1 1 1   46    5   10 o   4.0581   0.8302   0.1996   0.0722   0.2366   0.1019   0.1623   0.1022   4.4350   1.1420   3.6811   1.2053 0.7539101 1.660352 
1 1 1   46    5   11 o   4.5809   0.8338   0.2533   0.0771   0.2220   0.1055   0.2890   0.1128   4.2673   1.1915   4.8946   1.1669 -0.6272740 1.667681 
1 1 1   46    5   12 o   5.4363   0.6753   0.3322   0.0717   0.3006   0.0996   0.3659   0.1032   5.1041   1.0121   5.7685   0.8942 -0.6643410 1.350502 
1 1 1   46    5   13 o   3.4207   0.8419   0.1350   0.0708   0.1295   0.0996   0.1406   0.1006   3.3679   1.1863   3.4734   1.1950 -0.1054697 1.683818 
1 1 1   46    5   14 o   3.1230   0.8340   0.0974   0.0733   0.0540   0.1055   0.1378   0.1018   2.7975   1.1575   3.4486   1.2010 -0.6511104 1.667994 
1 1 1   46    5   15 o   2.9226   0.8342   0.0613   0.0769   0.0132   0.1045   0.1182   0.1136   2.5310   1.1022   3.3141   1.2526 -0.7831542 1.668468 
1 1 1   46    5   16 o   2.6428   0.7962   0.0312   0.0741   0.0417   0.1022   0.0196   0.1077   2.6873   1.1269   2.5983   1.1251 0.8892727E-01 1.592402 
1 1 1   46    5   17 o   2.2521   0.7333  -0.0516   0.0771  -0.0242   0.1044  -0.0844   0.1142   2.3289   1.0524   2.1753   1.0215 0.1536438 1.466591 
1 1 1   46    5   18 o   2.7209   0.7648   0.0593   0.0633   0.0856   0.0876   0.0306   0.0915   2.9244   1.1013   2.5173   1.0614 0.4071636 1.529507 
1 1 1   46    5   19 o   2.7716   0.7579   0.0677   0.0612   0.0975   0.0845   0.0349   0.0887   3.0212   1.0900   2.5220   1.0534 0.4992006 1.515854 
1 1 1   46    5   20 o   3.0951   0.7619   0.1028   0.0590   0.0701   0.0817   0.1386   0.0854   2.7465   1.0548   3.4438   1.0998 -0.6973088 1.523844 
1 1 1   46    5   21 o   2.9820   0.7268   0.0960   0.0548   0.0542   0.0816   0.1301   0.0738   2.6094   1.0408   3.3546   1.0146 -0.7451637 1.453521 
1 1 1   46    5   22 o   2.2169   0.6522   0.0118   0.0509   0.0592   0.0710  -0.0385   0.0730   2.5671   0.9841   1.8667   0.8561 0.7003676 1.304343 
1 1 1   46    5   23 o   2.2239   0.6565   0.0227   0.0489   0.0316   0.0675   0.0129   0.0709   2.2803   0.9319   2.1675   0.9249 0.1128900 1.312929 
1 1 1   46    5   24 o   2.4874   0.6712   0.0373   0.0497  -0.0133   0.0659   0.1043   0.0758   1.9136   0.8512   3.0612   1.0380 -1.147641 1.342368 
1 1 1   46    5   25 o   5.4763   0.3968   0.3161   0.0424   0.2379   0.0599   0.3945   0.0599   4.7614   0.6288   6.1912   0.4841 -1.429752 0.7936102 
1 1 1   46    5   26 o   2.9751   0.6520   0.0992   0.0427   0.0932   0.0591   0.1058   0.0619   2.8919   0.9141   3.0583   0.9298 -0.1664207 1.303915 
1 1 1   46    5   27 o   2.6773   0.6392   0.0761   0.0412   0.0938   0.0576   0.0574   0.0590   2.8988   0.8999   2.4559   0.9081 0.4429450 1.278446 
1 1 1   46    5   28 o   1.8939   0.5770  -0.0008   0.0407   0.0231   0.0560  -0.0276   0.0593   2.0669   0.8476   1.7210   0.7832 0.3459218 1.154001 
1 1 1   46    6    0 o   2.0699   0.8999   0.0526   0.0997   0.0526   0.0997   0.0526   0.0997   2.0699   1.2726   2.0699   1.2726 0.000000 0.000000 
1 1 1   46    6    1 o   3.2468   0.8393   0.1146   0.0715   0.1353   0.1024   0.0950   0.0999   3.4254   1.2034   3.0681   1.1702 0.3573408 1.678597 
1 1 1   46    6    2 o   4.5145   0.7851   0.2430   0.0705   0.2538   0.0998   0.2322   0.0996   4.6264   1.0943   4.4025   1.1262 0.2239585 1.570294 
1 1 1   46    6    3 o   3.2154   0.8208   0.1023   0.0723   0.0312   0.1011   0.1770   0.1036   2.6089   1.1087   3.8219   1.2107 -1.213049 1.641650 
1 1 1   46    6    4 o   4.1572   0.8333   0.2079   0.0725   0.1811   0.0982   0.2400   0.1075   3.8749   1.1698   4.4395   1.1871 -0.5646198 1.666627 
1 1 1   46    6    5 o   7.6832   0.5054   0.6248   0.0774   0.6708   0.1149   0.5865   0.1049   7.9350   0.7238   7.4313   0.7056 0.5037346 1.010795 
1 1 1   46    6    6 f   3.2675   0.8453   0.1173   0.0723   0.1257   0.1011   0.1085   0.1033   3.3382   1.1934   3.1967   1.1974 0.1415575 1.690589 
1 1 1   46    6    7 o   3.5082   0.8438   0.1441   0.0712   0.1613   0.0993   0.1259   0.1021   3.6731   1.1876   3.3432   1.1990 0.3299155 1.687558 
1 1 1   46    6    8 o   3.1128   0.8469   0.0947   0.0734   0.0777   0.0959   0.1189   0.1141   2.9040   1.1374   3.3216   1.2552 -0.4176590 1.693883 
1 1 1   46    6    9 o   3.2129   0.8116   0.1091   0.0691   0.1620   0.0966   0.0539   0.0988   3.6815   1.1697   2.7444   1.1256 0.9370787 1.623276 
1 1 1   46    6   10 o   2.6325   0.7709   0.0241   0.0701  -0.0410   0.0959   0.0988   0.1027   2.1518   0.9844   3.1131   1.1867 -0.9612181 1.541823 
1 1 1   46    6   11 o   3.9740   0.7734   0.1829   0.0661   0.1158   0.0896   0.2629   0.0979   3.2150   1.1259   4.7330   1.0607 -1.518021 1.546882 
1 1 1   46    6   12 o   2.7021   0.7507   0.0562   0.0611   0.0174   0.0844   0.0987   0.0884   2.3551   1.0074   3.0492   1.1131 -0.6941059 1.501316 
1 1 1   46    6   13 o   2.4385   0.7307   0.0238   0.0621   0.0421   0.0858   0.0038   0.0901   2.5484   1.0478   2.3287   1.0186 0.2197163 1.461310 
1 1 1   46    6   14 o   3.4525   0.7579   0.1392   0.0584   0.1606   0.0815   0.1165   0.0838   3.6959   1.0518   3.2091   1.0915 0.4867175 1.515773 
1 1 1   46    6   15 o   2.7952   0.7480   0.0734   0.0589   0.1023   0.0804   0.0398   0.0866   3.0523   1.0665   2.5381   1.0491 0.5141997 1.496014 
1 1 1   46    6   16 o   2.1586   0.6715  -0.0080   0.0566  -0.0323   0.0777   0.0194   0.0827   1.9663   0.8952   2.3508   1.0011 -0.3845587 1.342955 
1 1 1   46    6   17 o   2.8675   0.7479   0.0792   0.0572   0.0503   0.0769   0.1151   0.0857   2.5360   1.0107   3.1989   1.1028 -0.6628940 1.495898 
1 1 1   46    6   18 o   4.5513   0.5828   0.2297   0.0511   0.2218   0.0707   0.2382   0.0738   4.4698   0.8219   4.6327   0.8266 -0.1629567 1.165660 
1 1 1   46    6   19 o   2.1538   0.6565   0.0062   0.0516  -0.0088   0.0718   0.0223   0.0744   2.0267   0.8965   2.2809   0.9593 -0.2541940 1.313002 
1 1 1   46    6   20 o   2.3130   0.6761   0.0276   0.0512   0.0094   0.0711   0.0472   0.0738   2.1447   0.9213   2.4814   0.9897 -0.3366604 1.352119 
1 1 1   46    6   21 o   3.2067   0.7025   0.1175   0.0496   0.1119   0.0688   0.1235   0.0716   3.1372   0.9859   3.2763   1.0010 -0.1391611 1.404965 
1 1 1   46    6   22 o   2.9023   0.6914   0.0924   0.0477   0.1011   0.0665   0.0831   0.0685   3.0047   0.9715   2.8000   0.9841 0.2047458 1.382817 
1 1 1   46    6   23 o   2.4837   0.6577   0.0460   0.0470   0.0009   0.0641   0.0985   0.0691   1.9894   0.8648   2.9780   0.9911 -0.9886841 1.315364 
1 1 1   46    6   24 o   2.2748   0.6284   0.0388   0.0419   0.0202   0.0584   0.0586   0.0603   2.0709   0.8591   2.4787   0.9173 -0.4078784 1.256795 
1 1 1   46    6   25 o   2.4511   0.6305   0.0585   0.0402   0.0656   0.0554   0.0506   0.0584   2.5268   0.8855   2.3754   0.8978 0.1514068 1.261034 
1 1 1   46    7    0 o   2.0786   0.9134   0.0499   0.1049   0.0499   0.1049   0.0499   0.1049   2.0786   1.2918   2.0786   1.2918 0.000000 0.000000 
1 1 1   46    7    1 o   3.1664   0.7915   0.0904   0.0714  -0.0110   0.1012   0.1909   0.1007   2.3633   1.0531   3.9695   1.1820 -1.606229 1.583053 
1 1 1   46    7    2 o   6.5793   0.5308   0.4653   0.0692   0.3980   0.0978   0.5328   0.0980   6.0677   0.8061   7.0910   0.6908 -1.023346 1.061571 
1 1 1   46    7    3 o   3.3024   0.8467   0.1200   0.0728   0.0952   0.1018   0.1459   0.1041   3.0782   1.1790   3.5266   1.2155 -0.4484453 1.693366 
1 1 1   46    7    4 o   2.4869   0.7756   0.0018   0.0752   0.0037   0.1074   0.0000   0.1054   2.5071   1.1045   2.4666   1.0893 0.4046893E-01 1.551285 
1 1 1   46    7    5 o   2.8157   0.7663   0.0590   0.0654   0.1294   0.0939  -0.0070   0.0910   3.3573   1.1551   2.2741   1.0072 1.083168 1.532515 
1 1 1   46    7    6 o   2.7990   0.7721   0.0690   0.0630   0.0464   0.0889   0.0918   0.0894   2.6081   1.0682   2.9899   1.1152 -0.3818150 1.544252 
1 1 1   46    7    7 o   2.6131   0.7383   0.0384   0.0625   0.1027   0.0887  -0.0253   0.0882   3.0880   1.1162   2.1383   0.9667 0.9497285 1.476571 
1 1 1   46    7    8 o   3.6410   0.7547   0.1567   0.0600   0.1924   0.0830   0.1176   0.0868   4.0553   1.0224   3.2266   1.1105 0.8286562 1.509422 
1 1 1   46    7    9 o   2.5995   0.7372   0.0435   0.0605  -0.0007   0.0844   0.0902   0.0867   2.2374   0.9824   2.9615   1.0994 -0.7241101 1.474399 
1 1 1   46    7   10 f   2.7407   0.7538   0.0672   0.0595   0.0784   0.0824   0.0551   0.0861   2.8286   1.0674   2.6528   1.0646 0.1758554 1.507545 
1 1 1   46    7   11 f   3.7432   0.7217   0.1642   0.0581   0.2213   0.0817   0.1058   0.0825   4.3916   0.9564   3.0948   1.0810 1.296841 1.443307 
1 1 1   46    7   12 o   3.0787   0.7514   0.1042   0.0569   0.1273   0.0795   0.0798   0.0815   3.3200   1.0616   2.8374   1.0636 0.4825358 1.502726 
1 1 1   46    7   13 o   3.2713   0.7055   0.1194   0.0545   0.1805   0.0764   0.0559   0.0779   3.9500   0.9726   2.5925   1.0221 1.357422 1.410915 
1 1 1   46    7   14 o   2.5871   0.7134   0.0577   0.0533   0.0598   0.0739   0.0554   0.0769   2.5946   1.0017   2.5797   1.0160 0.1483917E-01 1.426786 
1 1 1   46    7   15 o   2.3956   0.6849   0.0275   0.0540  -0.0247   0.0765   0.0791   0.0762   1.9925   0.9007   2.7988   1.0321 -0.8063254 1.369820 
1 1 1   46    7   16 o   1.9969   0.6189  -0.0230   0.0507  -0.0848   0.0725   0.0362   0.0709   1.6384   0.7841   2.3554   0.9577 -0.7169796 1.237752 
1 1 1   46    7   17 o   2.1457   0.6427   0.0105   0.0488   0.0390   0.0693  -0.0177   0.0688   2.3643   0.9524   1.9272   0.8632 0.4371078 1.285415 
1 1 1   46    7   18 o   2.7549   0.6928   0.0790   0.0480   0.0783   0.0654   0.0800   0.0708   2.7309   0.9611   2.7790   0.9981 -0.4805994E-01 1.385604 
1 1 1   46    7   19 f   1.8111   0.5823  -0.0386   0.0473   0.0031   0.0679  -0.0780   0.0660   2.0565   0.8919   1.5657   0.7490 0.4907458 1.164629 
1 1 1   46    7   20 o   3.3702   0.6301   0.1290   0.0439   0.0980   0.0615   0.1611   0.0626   2.9569   0.9321   3.7835   0.8482 -0.8266685 1.260217 
1 1 1   46    7   21 o   2.3728   0.6327   0.0449   0.0430   0.0800   0.0608   0.0098   0.0609   2.7316   0.9298   2.0141   0.8583 0.7174566 1.265351 
1 1 1   46    7   22 o   1.8747   0.5901  -0.0136   0.0447  -0.0151   0.0611  -0.0120   0.0656   1.8307   0.8169   1.9187   0.8518 -0.8805287E-01 1.180193 
1 1 1   46    8    0 o   1.8304   0.8048   0.0355   0.0815   0.0355   0.0815   0.0355   0.0815   1.8304   1.1382   1.8304   1.1382 0.000000 0.000000 
1 1 1   46    8    1 o   1.8286   0.6110  -0.0748   0.0585  -0.0615   0.0826  -0.0883   0.0828   1.8842   0.8819   1.7730   0.8458 0.1112298 1.221930 
1 1 1   46    8    2 o   2.6402   0.7328   0.0594   0.0565   0.0540   0.0791   0.0649   0.0807   2.5872   1.0271   2.6932   1.0454 -0.1059644 1.465526 
1 1 1   46    8    3 o   2.3927   0.7097   0.0220   0.0592   0.0587   0.0802  -0.0220   0.0877   2.6352   1.0376   2.1501   0.9684 0.4851158 1.419310 
1 1 1   46    8    4 o   3.1281   0.7704   0.1081   0.0596   0.1272   0.0833   0.0880   0.0854   3.3213   1.0883   2.9349   1.0907 0.3864655 1.540854 
1 1 1   46    8    5 o   2.6583   0.7398   0.0601   0.0577   0.0636   0.0793   0.0561   0.0840   2.6717   1.0368   2.6449   1.0557 0.2678776E-01 1.479669 
1 1 1   46    8    6 o   3.0342   0.7189   0.0918   0.0567   0.1632   0.0809   0.0231   0.0794   3.7267   1.0444   2.3416   0.9881 1.385099 1.437770 
1 1 1   46    8    7 o   2.2333   0.6799   0.0073   0.0556  -0.0156   0.0782   0.0308   0.0792   2.0684   0.9235   2.3982   0.9980 -0.3297303 1.359747 
1 1 1   46    8    8 o   2.1143   0.6694  -0.0205   0.0588  -0.0443   0.0826   0.0041   0.0838   1.9683   0.9059   2.2603   0.9858 -0.2920771 1.338870 
1 1 1   46    8    9 o   2.3798   0.6973   0.0143   0.0577  -0.0420   0.0797   0.0765   0.0837   1.9415   0.8921   2.8182   1.0720 -0.8766865 1.394675 
1 1 1   46    8   10 o   3.2183   0.7585   0.1179   0.0572   0.1232   0.0790   0.1121   0.0830   3.2744   1.0591   3.1621   1.0861 0.1123073 1.517022 
1 1 1   46    8   11 o   2.2589   0.6791   0.0135   0.0541  -0.0088   0.0742   0.0387   0.0790   2.0593   0.9111   2.4585   1.0073 -0.3992128 1.358214 
1 1 1   46    8   12 o   2.6167   0.7036   0.0599   0.0520   0.0326   0.0725   0.0889   0.0747   2.3423   0.9629   2.8911   1.0262 -0.5488303 1.407248 
1 1 1   46    8   13 o   2.1770   0.6496   0.0055   0.0514   0.0531   0.0710  -0.0470   0.0746   2.5091   0.9794   1.8448   0.8537 0.6643214 1.299257 
1 1 1   46    8   14 o   4.4926   0.5155   0.2146   0.0463   0.2041   0.0634   0.2266   0.0676   4.3767   0.7244   4.6085   0.7335 -0.2317863 1.030923 
1 1 1   46    8   15 o   2.6638   0.6618   0.0613   0.0476   0.0083   0.0649   0.1229   0.0700   2.0565   0.8817   3.2711   0.9872 -1.214533 1.323578 
1 1 1   46    8   16 o   2.9130   0.6784   0.0934   0.0458   0.1033   0.0667   0.0845   0.0630   3.0309   0.9723   2.7951   0.9463 0.2358673 1.356767 
1 1 1   46    8   17 o   2.2422   0.6203   0.0241   0.0440  -0.0252   0.0607   0.0786   0.0638   1.7573   0.7976   2.7271   0.9503 -0.9698623 1.240667 
1 1 1   46    8   18 o   1.8813   0.5917  -0.0131   0.0449  -0.0010   0.0612  -0.0272   0.0661   1.9342   0.8431   1.8284   0.8305 0.1058389 1.183441 
1 1 1   46    9    0 o   1.6725   0.7309   0.0297   0.0664   0.0297   0.0664   0.0297   0.0664   1.6725   1.0336   1.6725   1.0336 0.000000 0.000000 
1 1 1   46    9    1 o   2.2439   0.6407   0.0154   0.0487  -0.0439   0.0689   0.0746   0.0689   1.7765   0.8215   2.7113   0.9834 -0.9348756 1.281335 
1 1 1   46    9    2 o   1.9899   0.6229  -0.0097   0.0491  -0.0043   0.0696  -0.0151   0.0693   2.0287   0.8914   1.9511   0.8703 0.7763457E-01 1.245826 
1 1 1   46    9    3 o   2.5347   0.6869   0.0571   0.0490   0.0439   0.0717   0.0687   0.0672   2.4318   0.9734   2.6376   0.9696 -0.2058225 1.373887 
1 1 1   46    9    4 o   3.5346   0.6522   0.1432   0.0466   0.1466   0.0653   0.1396   0.0665   3.5817   0.9099   3.4875   0.9346 0.9414506E-01 1.304420 
1 1 1   46    9    5 o   2.0275   0.6311  -0.0175   0.0520   0.0275   0.0725  -0.0650   0.0745   2.3011   0.9561   1.7540   0.8240 0.5471029 1.262160 
1 1 1   46    9    6 o   2.5044   0.6757   0.0321   0.0525  -0.0348   0.0711   0.1120   0.0777   1.8596   0.8495   3.1492   1.0509 -1.289690 1.351313 
1 1 1   46    9    7 o   2.1339   0.6432   0.0041   0.0499  -0.0317   0.0696   0.0418   0.0716   1.8557   0.8455   2.4122   0.9697 -0.5565165 1.286499 
1 1 1   46    9    8 o   2.5666   0.6826   0.0573   0.0483   0.0326   0.0646   0.0884   0.0726   2.2565   0.9153   2.8767   1.0129 -0.6202352 1.365224 
1 1 1   46    9    9 f   2.3649   0.6613   0.0433   0.0462   0.0438   0.0631   0.0427   0.0677   2.3472   0.9216   2.3825   0.9487 -0.3532434E-01 1.322633 
1 1 1   46    9   10 o   3.2036   0.6391   0.1173   0.0436   0.1424   0.0603   0.0898   0.0631   3.5484   0.8583   2.8588   0.9473 0.6895759 1.278252 
1 1 1   46    9   11 o   2.6651   0.6591   0.0733   0.0435   0.0591   0.0603   0.0887   0.0630   2.4848   0.9180   2.8454   0.9459 -0.3605175 1.318175 
1 1 1   46    9   12 o   2.7153   0.6367   0.0740   0.0428   0.0335   0.0590   0.1187   0.0621   2.2035   0.8827   3.2272   0.9178 -1.023602 1.273343 
1 1 1   46    9   13 o   2.2098   0.6135   0.0206   0.0438  -0.0331   0.0612   0.0768   0.0627   1.7180   0.7863   2.7017   0.9421 -0.9837908 1.227098 
1 1 1   46   10    0 o   1.8651   0.7507   0.0517   0.0609   0.0517   0.0609   0.0517   0.0609   1.8651   1.0616   1.8651   1.0616 0.000000 0.000000 
1 1 1   46   10    1 o   1.9653   0.6044  -0.0012   0.0447  -0.0164   0.0643   0.0131   0.0623   1.8708   0.8364   2.0598   0.8726 -0.1889839 1.208705 
1 1 1   46   10    2 o   2.2749   0.6537   0.0303   0.0477   0.0040   0.0697   0.0533   0.0653   2.0876   0.9047   2.4622   0.9438 -0.3745484 1.307411 
1 1 1   46   10    3 o   3.7313   0.6480   0.1615   0.0480   0.1393   0.0731   0.1784   0.0637   3.4654   0.9995   3.9972   0.8249 -0.5318530 1.295922 
1 1 1   47    1    0 f   2.4679   1.0506   0.0901   0.1298   0.0901   0.1298   0.0901   0.1298   2.4679   1.4857   2.4679   1.4857 0.000000 0.000000 
1 1 1   47    1    1 o   4.3389   0.9499   0.2386   0.0911   0.2167   0.1293   0.2602   0.1285   4.1444   1.3555   4.5335   1.3310 -0.3891306 1.899773 
1 1 1   47    1    2 o   3.7938   0.9395   0.1709   0.0901   0.2274   0.1289   0.1170   0.1260   4.2371   1.3514   3.3505   1.3054 0.8865690 1.878974 
1 1 1   47    1    3 o   6.5714   0.6931   0.4838   0.0910   0.4772   0.1305   0.4900   0.1271   6.5126   1.0017   6.6303   0.9582 -0.1176639 1.386195 
1 1 1   47    1    4 o   3.8575   0.9447   0.1815   0.0896   0.2134   0.1265   0.1493   0.1270   4.1213   1.3406   3.5938   1.3314 0.5275068 1.889389 
1 1 1   47    1    5 o   2.6751   0.8413  -0.0001   0.0906   0.0093   0.1280  -0.0096   0.1283   2.7201   1.2011   2.6301   1.1784 0.9006953E-01 1.682636 
1 1 1   47    1    6 o   7.1321   0.7003   0.5547   0.0942   0.3933   0.1228   0.7856   0.1469   5.7890   1.1003   8.4753   0.8666 -2.686214 1.400579 
1 1 1   47    1    7 o   11.178   0.4235   1.2921   0.0937   1.2177   0.1227   1.3963   0.1452   10.820   0.5668   11.535   0.6294 -0.7147512 0.8469877 
1 1 1   47    1    8 o   3.4919   0.8975   0.1264   0.0871   0.0378   0.1225   0.2171   0.1239   2.8252   1.2111   4.1586   1.3250 -1.333339 1.795097 
1 1 1   47    1    9 o   2.3210   0.7613  -0.0671   0.0856  -0.0409   0.1218  -0.0927   0.1203   2.4308   1.1109   2.2112   1.0411 0.2196543 1.522531 
1 1 1   47    1   10 o   5.0281   0.8655   0.3097   0.0863   0.3169   0.1197   0.3019   0.1245   5.1158   1.1907   4.9404   1.2563 0.1753206 1.730926 
1 1 1   47    1   11 o   3.2787   0.9071   0.1089   0.0865   0.1198   0.1208   0.0974   0.1240   3.3508   1.2842   3.2067   1.2815 0.1441236 1.814213 
1 1 1   47    1   12 o   3.1567   0.9117   0.0856   0.0913   0.0964   0.1278   0.0744   0.1304   3.2184   1.2948   3.0950   1.2839 0.1234257 1.823456 
1 1 1   47    1   13 o   2.3489   0.7720  -0.0650   0.0873  -0.0583   0.1186  -0.0728   0.1289   2.3263   1.0765   2.3715   1.1068 -0.4516697E-01 1.543990 
1 1 1   47    1   14 o   7.4269   0.5353   0.5911   0.0795   0.5987   0.1120   0.5834   0.1128   7.4802   0.7489   7.3736   0.7651 0.1065340 1.070622 
1 1 1   47    1   15 o   3.1565   0.8751   0.0975   0.0805   0.1009   0.1107   0.0938   0.1172   3.1657   1.2255   3.1472   1.2495 0.1850224E-01 1.750180 
1 1 1   47    1   16 o   3.8698   0.8750   0.1825   0.0764   0.1874   0.1081   0.1777   0.1080   3.9154   1.2362   3.8243   1.2388 0.9106779E-01 1.750081 
1 1 1   47    1   17 o   4.6474   0.7736   0.2558   0.0708   0.2496   0.0983   0.2624   0.1019   4.5930   1.0858   4.7018   1.1021 -0.1087937 1.547122 
1 1 1   47    1   18 o   5.2217   0.7139   0.3141   0.0718   0.3036   0.1009   0.3249   0.1023   5.1242   1.0207   5.3193   0.9986 -0.1950903 1.427894 
1 1 1   47    1   19 o   5.9261   0.5930   0.3811   0.0701   0.3479   0.0970   0.4175   0.1015   5.6442   0.8591   6.2079   0.8177 -0.5636306 1.186069 
1 1 1   47    1   20 o   4.9028   0.7427   0.2816   0.0708   0.2343   0.0994   0.3304   0.1010   4.4254   1.1216   5.3803   0.9740 -0.9548860 1.485478 
1 1 1   47    1   21 o   3.6414   0.8186   0.1562   0.0699   0.2089   0.0975   0.1003   0.1004   4.1676   1.1378   3.1152   1.1772 1.052398 1.637171 
1 1 1   47    1   22 o   2.7280   0.8023   0.0468   0.0727   0.0619   0.1017   0.0310   0.1039   2.8231   1.1475   2.6328   1.1216 0.1902092 1.604589 
1 1 1   47    1   23 o   3.3434   0.8332   0.1269   0.0698   0.1072   0.1013   0.1447   0.0963   3.1781   1.1867   3.5087   1.1699 -0.3306122 1.666429 
1 1 1   47    1   24 o   2.5500   0.7465   0.0227   0.0666   0.0890   0.0930  -0.0469   0.0954   2.9824   1.1314   2.1176   0.9743 0.8647878 1.493094 
1 1 1   47    1   25 o   5.7048   0.5065   0.3453   0.0576   0.3104   0.0795   0.3840   0.0836   5.3915   0.7370   6.0181   0.6950 -0.6266704 1.013003 
1 1 1   47    1   26 o   2.3455   0.7089   0.0175   0.0587   0.0161   0.0784   0.0193   0.0884   2.2805   0.9731   2.4104   1.0311 -0.1299059 1.417803 
1 1 1   47    1   27 o   2.3969   0.7069   0.0284   0.0566   0.0138   0.0777   0.0448   0.0825   2.2554   0.9658   2.5384   1.0327 -0.2830024 1.413890 
1 1 1   47    1   28 o   3.5705   0.6889   0.1489   0.0512   0.1735   0.0699   0.1205   0.0753   3.8997   0.9121   3.2413   1.0326 0.6584306 1.377757 
1 1 1   47    1   29 o   1.9436   0.6042  -0.0188   0.0479   0.0272   0.0663  -0.0691   0.0693   2.2298   0.9198   1.6575   0.7836 0.5723790 1.208352 
1 1 1   47    1   30 o   2.4167   0.6690   0.0361   0.0488  -0.0019   0.0648   0.0856   0.0740   1.9789   0.8649   2.8545   1.0208 -0.8755424 1.337939 
1 1 1   47    1   31 o   2.0077   0.6161   0.0002   0.0463   0.0158   0.0646  -0.0163   0.0665   2.1124   0.8916   1.9030   0.8505 0.2094611 1.232204 
1 1 1   47    1   32 o   2.8210   0.6416   0.0851   0.0421   0.0583   0.0576   0.1156   0.0615   2.4555   0.8987   3.1864   0.9160 -0.7309229 1.283218 
1 1 1   47    1   33 o   1.9721   0.6047   0.0021   0.0437   0.0009   0.0577   0.0036   0.0668   1.8975   0.8228   2.0468   0.8863 -0.1492519 1.209303 
1 1 1   47    2    0 o   1.6869   0.8157  -0.0396   0.1162  -0.0396   0.1162  -0.0396   0.1162   1.6869   1.1536   1.6869   1.1536 0.000000 0.000000 
1 1 1   47    2    1 o   8.9595   0.4437   0.8422   0.0795   0.8391   0.1128   0.8452   0.1121   8.9409   0.6308   8.9781   0.6242 -0.3716850E-01 0.8874425 
1 1 1   47    2    2 o   4.5754   0.8612   0.2568   0.0802   0.2468   0.1132   0.2670   0.1137   4.4782   1.2274   4.6726   1.2085 -0.1943722 1.722438 
1 1 1   47    2    3 o   2.8790   0.8482   0.0564   0.0810   0.0530   0.1154   0.0597   0.1138   2.8628   1.1989   2.8953   1.2001 -0.3247046E-01 1.696337 
1 1 1   47    2    4 o   2.4330   0.7792  -0.0304   0.0823  -0.0637   0.1165   0.0027   0.1162   2.2819   1.0601   2.5840   1.1422 -0.3020337 1.558315 
1 1 1   47    2    5 o   6.8007   0.5792   0.5015   0.0784   0.4445   0.1099   0.5607   0.1119   6.3786   0.8612   7.2227   0.7748 -0.8441138 1.158413 
1 1 1   47    2    6 o   4.4153   0.8577   0.2416   0.0805   0.3023   0.1115   0.1753   0.1165   5.0333   1.1346   3.7972   1.2865 1.236136 1.715374 
1 1 1   47    2    7 o   6.1421   0.6223   0.4139   0.0764   0.4207   0.1068   0.4067   0.1093   6.2057   0.8606   6.0785   0.8991 0.1272497 1.244565 
1 1 1   47    2    8 o   11.270   0.3779   1.3099   0.0845   1.3583   0.1288   1.2733   0.1119   11.431   0.5633   11.110   0.5038 0.3210316 0.7557240 
1 1 1   47    2    9 o   3.2841   0.8645   0.1171   0.0759   0.1104   0.1065   0.1239   0.1083   3.2251   1.2141   3.3431   1.2311 -0.1180041 1.729057 
1 1 1   47    2   10 o   2.8619   0.8250   0.0611   0.0753   0.0901   0.1062   0.0318   0.1067   3.0612   1.1971   2.6627   1.1357 0.3985147 1.650078 
1 1 1   47    2   11 o   2.6959   0.8138   0.0304   0.0773   0.0092   0.1041   0.0564   0.1155   2.5051   1.0955   2.8866   1.2038 -0.3814955 1.627634 
1 1 1   47    2   12 o   2.8707   0.8283   0.0522   0.0791   0.1153   0.1090  -0.0182   0.1151   3.2741   1.2292   2.4674   1.1105 0.8066759 1.656533 
1 1 1   47    2   13 o   5.8016   0.7015   0.3813   0.0797   0.3976   0.1135   0.3655   0.1119   5.9787   0.9493   5.6244   1.0330 0.3542547 1.402943 
1 1 1   47    2   14 o   2.6825   0.8123   0.0238   0.0795   0.0683   0.1108  -0.0235   0.1142   2.9311   1.1953   2.4339   1.1003 0.4971454 1.624606 
1 1 1   47    2   15 o   3.6409   0.8896   0.1582   0.0789   0.1693   0.1054   0.1439   0.1190   3.7466   1.2238   3.5351   1.2915 0.2115085 1.779223 
1 1 1   47    2   16 o   4.7256   0.8029   0.2668   0.0749   0.2539   0.1025   0.2815   0.1098   4.6101   1.1213   4.8410   1.1494 -0.2309165 1.605745 
1 1 1   47    2   17 o   2.7146   0.8063   0.0423   0.0741   0.0383   0.1035   0.0465   0.1063   2.6764   1.1288   2.7528   1.1516 -0.7644033E-01 1.612611 
1 1 1   47    2   18 o   2.6838   0.8210   0.0182   0.0813  -0.0152   0.1097   0.0589   0.1210   2.4284   1.0888   2.9393   1.2291 -0.5108626 1.641988 
1 1 1   47    2   19 o   2.5159   0.7834   0.0029   0.0760  -0.0079   0.1008   0.0172   0.1157   2.3759   1.0553   2.6558   1.1582 -0.2798705 1.566855 
1 1 1   47    2   20 o   4.4258   0.8175   0.2363   0.0732   0.2233   0.1023   0.2500   0.1048   4.2953   1.1628   4.5563   1.1494 -0.2610021 1.635059 
1 1 1   47    2   21 o   2.6668   0.7771   0.0475   0.0671   0.0553   0.0919   0.0387   0.0982   2.6997   1.0930   2.6338   1.1048 0.6588173E-01 1.554110 
1 1 1   47    2   22 o   3.1836   0.8170   0.1106   0.0670   0.1093   0.1000   0.1116   0.0903   3.1901   1.1815   3.1771   1.1286 0.1304364E-01 1.633926 
1 1 1   47    2   23 o   2.2222   0.6895  -0.0023   0.0593   0.0165   0.0816  -0.0232   0.0863   2.3180   0.9909   2.1264   0.9590 0.1915624 1.379000 
1 1 1   47    2   24 o   3.7998   0.6998   0.1678   0.0537   0.1702   0.0759   0.1653   0.0760   3.8293   0.9855   3.7703   0.9937 0.5890203E-01 1.399576 
1 1 1   47    2   25 o   2.8403   0.7180   0.0848   0.0523   0.1014   0.0691   0.0626   0.0799   3.0129   0.9907   2.6677   1.0395 0.3451748 1.435993 
1 1 1   47    2   26 o   2.8067   0.6902   0.0831   0.0477   0.0686   0.0658   0.0991   0.0692   2.6276   0.9602   2.9859   0.9918 -0.3583338 1.380496 
1 1 1   47    2   27 o   1.8827   0.6030  -0.0285   0.0493  -0.0088   0.0700  -0.0477   0.0693   2.0038   0.8861   1.7616   0.8180 0.2422042 1.205962 
1 1 1   47    2   28 o   2.1729   0.6346   0.0243   0.0448   0.0182   0.0619   0.0310   0.0651   2.0978   0.8782   2.2481   0.9163 -0.1503036 1.269178 
1 1 1   47    2   29 o   2.3763   0.6387   0.0492   0.0424   0.0625   0.0585   0.0346   0.0615   2.5106   0.9067   2.2419   0.8999 0.2687240 1.277424 
1 1 1   47    2   30 f   2.9702   0.6457   0.0997   0.0419   0.1062   0.0539   0.0897   0.0666   3.0710   0.8493   2.8694   0.9729 0.2016563 1.291441 
1 1 1   47    2   31 o   1.9275   0.5852  -0.0015   0.0420   0.0286   0.0590  -0.0324   0.0598   2.1556   0.8747   1.6993   0.7775 0.4562629 1.170320 
1 1 1   47    3    0 o   2.1519   0.9262   0.0610   0.1034   0.0610   0.1034   0.0610   0.1034   2.1519   1.3098   2.1519   1.3098 0.000000 0.000000 
1 1 1   47    3    1 o   7.3513   0.4880   0.5729   0.0716   0.5357   0.1010   0.6104   0.1016   7.0986   0.7116   7.6040   0.6679 -0.5054522 0.9759637 
1 1 1   47    3    2 o   3.1495   0.8406   0.1029   0.0725   0.0893   0.1020   0.1168   0.1031   3.0323   1.1758   3.2666   1.2015 -0.2343645 1.681113 
1 1 1   47    3    3 o   2.9002   0.8214   0.0705   0.0728   0.0505   0.1032   0.0903   0.1027   2.7563   1.1429   3.0440   1.1801 -0.2876372 1.642835 
1 1 1   47    3    4 o   2.8766   0.8182   0.0625   0.0740   0.0183   0.1041   0.1076   0.1051   2.5572   1.1066   3.1960   1.2056 -0.6387579 1.636495 
1 1 1   47    3    5 o   10.145   0.3963   1.0701   0.0804   1.1081   0.1133   1.0315   0.1140   10.335   0.5479   9.9549   0.5727 0.3798733 0.7926250 
1 1 1   47    3    6 o   2.8545   0.8282   0.0591   0.0764   0.0855   0.1057   0.0302   0.1106   3.0233   1.1911   2.6856   1.1509 0.3377039 1.656303 
1 1 1   47    3    7 o   3.7076   0.8503   0.1629   0.0783   0.0754   0.1164   0.2352   0.1058   3.0146   1.2265   4.4006   1.1780 -1.386009 1.700579 
1 1 1   47    3    8 o   7.1416   0.5051   0.5432   0.0720   0.5056   0.1020   0.5805   0.1016   6.8785   0.7416   7.4047   0.6859 -0.5261650 1.010185 
1 1 1   47    3    9 o   2.6000   0.7877   0.0250   0.0733   0.0082   0.1027   0.0425   0.1047   2.4861   1.0877   2.7139   1.1397 -0.2277505 1.575421 
1 1 1   47    3   10 o   2.4696   0.7727  -0.0016   0.0747  -0.0066   0.0987   0.0051   0.1142   2.3612   1.0470   2.5780   1.1368 -0.2168164 1.545473 
1 1 1   47    3   11 o   2.7300   0.7789   0.0334   0.0730   0.1211   0.1003  -0.0651   0.1063   3.2957   1.1877   2.1643   1.0082 1.131324 1.557878 
1 1 1   47    3   12 o   4.8792   0.7364   0.2653   0.0718   0.1682   0.0943   0.3994   0.1108   3.7486   1.1489   6.0098   0.9216 -2.261190 1.472842 
1 1 1   47    3   13 o   2.5895   0.7724   0.0037   0.0749   0.0978   0.1059  -0.0906   0.1060   3.1186   1.2005   2.0605   0.9723 1.058079 1.544849 
1 1 1   47    3   14 o   2.3622   0.7460  -0.0207   0.0727  -0.0608   0.0994   0.0253   0.1065   2.1031   0.9779   2.6212   1.1268 -0.5180566 1.491957 
1 1 1   47    3   15 o   3.4818   0.8475   0.1411   0.0716   0.1313   0.0991   0.1517   0.1035   3.3831   1.1839   3.5805   1.2129 -0.1973553 1.694941 
1 1 1   47    3   16 o   4.4158   0.8218   0.2344   0.0740   0.1985   0.1017   0.2749   0.1079   4.0436   1.1832   4.7881   1.1409 -0.7445807 1.643686 
1 1 1   47    3   17 o   3.8146   0.8449   0.1757   0.0715   0.1746   0.0978   0.1770   0.1049   3.8082   1.1706   3.8210   1.2188 -0.1282024E-01 1.689893 
1 1 1   47    3   18 o   3.8575   0.8579   0.1826   0.0757   0.2177   0.1008   0.1371   0.1146   4.2451   1.1564   3.4700   1.2676 0.7751300 1.715809 
1 1 1   47    3   19 o   2.2449   0.7043  -0.0146   0.0637  -0.0454   0.0874   0.0203   0.0930   2.0262   0.9324   2.4637   1.0558 -0.4374952 1.408613 
1 1 1   47    3   20 o   3.5155   0.7573   0.1416   0.0598   0.0977   0.0823   0.1908   0.0870   3.0136   1.0765   4.0174   1.0653 -1.003849 1.514524 
1 1 1   47    3   21 o   4.2860   0.6299   0.2077   0.0523   0.2363   0.0748   0.1804   0.0731   4.6049   0.8437   3.9670   0.9356 0.6378944 1.259798 
1 1 1   47    3   22 o   1.8950   0.6112  -0.0372   0.0522  -0.0113   0.0735  -0.0636   0.0743   2.0331   0.9022   1.7569   0.8248 0.2762250 1.222425 
1 1 1   47    3   23 o   2.4655   0.6883   0.0477   0.0505   0.0610   0.0706   0.0338   0.0721   2.5823   0.9842   2.3488   0.9624 0.2334383 1.376504 
1 1 1   47    3   24 o   4.6734   0.5197   0.2323   0.0482   0.2266   0.0639   0.2398   0.0734   4.6243   0.6906   4.7225   0.7768 -0.9815741E-01 1.039404 
1 1 1   47    3   25 o   3.6824   0.6088   0.1554   0.0445   0.1870   0.0614   0.1204   0.0646   4.1195   0.7733   3.2453   0.9406 0.8741813 1.217612 
1 1 1   47    3   26 o   4.9161   0.4239   0.2524   0.0416   0.2504   0.0573   0.2546   0.0605   4.9009   0.5850   4.9314   0.6137 -0.3049469E-01 0.8478743 
1 1 1   47    3   27 o   2.3796   0.6413   0.0498   0.0424   0.0565   0.0586   0.0425   0.0614   2.4424   0.9046   2.3169   0.9094 0.1255605 1.282671 
1 1 1   47    3   28 o   2.5405   0.6351   0.0651   0.0408   0.0803   0.0572   0.0494   0.0581   2.7214   0.9019   2.3595   0.8946 0.3619480 1.270267 
1 1 1   47    4    0 o   4.4564   0.9380   0.2612   0.1027   0.2612   0.1027   0.2612   0.1027   4.4564   1.3265   4.4564   1.3265 0.000000 0.000000 
1 1 1   47    4    1 o   3.6829   0.8545   0.1617   0.0736   0.1912   0.1041   0.1323   0.1040   3.9618   1.2059   3.4040   1.2111 0.5578434 1.709080 
1 1 1   47    4    2 o   2.4684   0.7692   0.0017   0.0739  -0.0028   0.1037   0.0063   0.1055   2.4341   1.0770   2.5026   1.0986 -0.6858206E-01 1.538451 
1 1 1   47    4    3 o   3.3358   0.8219   0.1141   0.0736   0.1996   0.1046   0.0303   0.1036   4.0463   1.2041   2.6254   1.1191 1.420944 1.643881 
1 1 1   47    4    4 o   2.8271   0.8111   0.0628   0.0717   0.0641   0.1034   0.0615   0.0995   2.8498   1.1571   2.8045   1.1368 0.4528165E-01 1.622118 
1 1 1   47    4    5 o   7.4780   0.4500   0.5874   0.0673   0.5863   0.0935   0.5886   0.0968   7.4768   0.6255   7.4792   0.6473 -0.2447128E-02 0.9000990 
1 1 1   47    4    6 f   3.9362   0.8870   0.1904   0.0787   0.1811   0.1186   0.1977   0.1051   3.8473   1.2984   4.0250   1.2089 -0.1776299 1.774089 
1 1 1   47    4    7 f   2.0276   0.6803  -0.0972   0.0744  -0.0997   0.1033  -0.0946   0.1073   1.9947   0.9495   2.0605   0.9746 -0.6589007E-01 1.360610 
1 1 1   47    4    8 o   2.7927   0.8010   0.0529   0.0718   0.0066   0.1005   0.1010   0.1025   2.4554   1.0751   3.1300   1.1875 -0.6746516 1.601921 
1 1 1   47    4    9 o   4.5488   0.7808   0.2444   0.0702   0.2220   0.0950   0.2714   0.1043   4.3198   1.0968   4.7777   1.1115 -0.4578753 1.561564 
1 1 1   47    4   10 o   5.3381   0.6417   0.3172   0.0663   0.2647   0.0917   0.3748   0.0960   4.7940   0.9906   5.8822   0.8161 -1.088257 1.283486 
1 1 1   47    4   11 o   4.3039   0.7789   0.2214   0.0683   0.1765   0.0965   0.2663   0.0966   3.8308   1.1602   4.7770   1.0396 -0.9462421 1.557818 
1 1 1   47    4   12 o   2.4202   0.7482   0.0064   0.0685  -0.0004   0.0942   0.0139   0.0999   2.3488   1.0344   2.4915   1.0813 -0.1427801 1.496397 
1 1 1   47    4   13 o   2.4889   0.7384   0.0051   0.0674   0.0889   0.0965  -0.0750   0.0943   2.9991   1.1481   1.9787   0.9290 1.020432 1.476823 
1 1 1   47    4   14 o   4.1017   0.7555   0.1989   0.0630   0.2261   0.0897   0.1724   0.0885   4.3956   1.0360   3.8078   1.0999 0.5877516 1.511026 
1 1 1   47    4   15 f   2.4858   0.7321   0.0343   0.0603   0.0309   0.0838   0.0380   0.0868   2.4451   1.0229   2.5266   1.0477 -0.8143950E-01 1.464210 
1 1 1   47    4   16 o   2.4299   0.7143   0.0309   0.0578   0.0512   0.0806   0.0093   0.0830   2.5752   1.0315   2.2847   0.9884 0.2905838 1.428552 
1 1 1   47    4   17 o   2.5114   0.7316   0.0382   0.0591   0.0267   0.0790   0.0528   0.0891   2.3646   0.9912   2.6583   1.0764 -0.2937503 1.463265 
1 1 1   47    4   18 o   3.1538   0.7421   0.1124   0.0548   0.1173   0.0767   0.1074   0.0783   3.2070   1.0443   3.1005   1.0547 0.1064644 1.484262 
1 1 1   47    4   19 o   2.2509   0.6791   0.0151   0.0540   0.0096   0.0756   0.0208   0.0772   2.2014   0.9480   2.3004   0.9727 -0.9897828E-01 1.358228 
1 1 1   47    4   20 o   3.4025   0.6617   0.1289   0.0528   0.2150   0.0743   0.0405   0.0752   4.3696   0.8807   2.4353   0.9878 1.934255 1.323386 
1 1 1   47    4   21 o   2.6162   0.6961   0.0585   0.0520   0.0996   0.0729   0.0160   0.0743   3.0011   1.0182   2.2313   0.9494 0.7697728 1.392183 
1 1 1   47    4   22 o   3.1242   0.6942   0.1106   0.0491   0.1317   0.0685   0.0883   0.0703   3.3818   0.9653   2.8666   0.9981 0.5151963 1.388489 
1 1 1   47    4   23 o   3.6630   0.6068   0.1528   0.0443   0.1129   0.0629   0.1920   0.0624   3.1521   0.9327   4.1740   0.7766 -1.021855 1.213670 
1 1 1   47    4   24 o   2.3568   0.6428   0.0469   0.0429   0.0434   0.0599   0.0506   0.0616   2.3112   0.9001   2.4025   0.9178 -0.9130335E-01 1.285540 
1 1 1   47    4   25 o   2.8415   0.6303   0.0894   0.0406   0.1089   0.0564   0.0683   0.0586   3.1043   0.8725   2.5787   0.9098 0.5255966 1.260558 
1 1 1   47    4   26 o   3.2252   0.5902   0.1169   0.0385   0.1052   0.0537   0.1293   0.0551   3.0574   0.8491   3.3931   0.8199 -0.3357003 1.180303 
1 1 1   47    5    0 o   2.4385   0.9679   0.0963   0.0995   0.0963   0.0995   0.0963   0.0995   2.4385   1.3688   2.4385   1.3688 0.000000 0.000000 
1 1 1   47    5    1 o   3.0991   0.8232   0.0954   0.0711   0.0536   0.1005   0.1373   0.1006   2.7556   1.1334   3.4425   1.1941 -0.6869264 1.646367 
1 1 1   47    5    2 o   2.6593   0.7822  -0.0091   0.0782   0.1270   0.1129  -0.1347   0.1084   3.3821   1.2547   1.9365   0.9344 1.445591 1.564418 
1 1 1   47    5    3 f   2.7031   0.8022   0.0410   0.0739   0.0124   0.1109   0.0639   0.0991   2.5873   1.1311   2.8190   1.1377 -0.2317028 1.604341 
1 1 1   47    5    4 f   3.4260   0.8322   0.1359   0.0691   0.1454   0.0976   0.1264   0.0978   3.5162   1.1780   3.3357   1.1757 0.1804781 1.664322 
1 1 1   47    5    5 o   2.6345   0.7804   0.0369   0.0698   0.0120   0.0985   0.0619   0.0989   2.4668   1.0723   2.8022   1.1342 -0.3354115 1.560840 
1 1 1   47    5    6 o   4.5813   0.7481   0.2494   0.0680   0.3068   0.0952   0.1897   0.0971   5.1946   0.9519   3.9679   1.1543 1.226722 1.496166 
1 1 1   47    5    7 o   4.3264   0.7423   0.2207   0.0642   0.2633   0.0910   0.1785   0.0906   4.7851   0.9841   3.8677   1.1115 0.9174755 1.484551 
1 1 1   47    5    8 o   2.5533   0.7347   0.0325   0.0625   0.0903   0.0875  -0.0277   0.0894   2.9667   1.1039   2.1398   0.9699 0.8268502 1.469496 
1 1 1   47    5    9 o   2.0928   0.6803  -0.0535   0.0653  -0.0913   0.0874  -0.0057   0.0982   1.8245   0.8701   2.3611   1.0460 -0.5366435 1.360622 
1 1 1   47    5   10 o   4.9416   0.6068   0.2704   0.0584   0.2947   0.0822   0.2456   0.0830   5.2305   0.7860   4.6527   0.9248 0.5778475 1.213695 
1 1 1   47    5   11 o   3.0303   0.7899   0.0960   0.0633   0.0866   0.0892   0.1056   0.0898   2.9415   1.1103   3.1190   1.1238 -0.1774824 1.579759 
1 1 1   47    5   12 o   2.1950   0.6862  -0.0124   0.0606   0.0219   0.0846  -0.0486   0.0868   2.3881   1.0145   2.0019   0.9242 0.3861699 1.372342 
1 1 1   47    5   13 o   2.5820   0.7272   0.0454   0.0582   0.0055   0.0809   0.0882   0.0838   2.2355   0.9717   2.9285   1.0822 -0.6929929 1.454383 
1 1 1   47    5   14 o   2.7351   0.7120   0.0626   0.0552   0.0051   0.0769   0.1241   0.0795   2.1849   0.9484   3.2852   1.0623 -1.100317 1.424047 
1 1 1   47    5   15 o   2.6165   0.7175   0.0604   0.0537   0.0624   0.0753   0.0582   0.0767   2.6299   1.0121   2.6031   1.0174 0.2681208E-01 1.435031 
1 1 1   47    5   16 o   3.2681   0.6907   0.1207   0.0504   0.1624   0.0720   0.0806   0.0706   3.7517   0.9560   2.7845   0.9971 0.9671307 1.381366 
1 1 1   47    5   17 o   1.8286   0.5970  -0.0448   0.0513  -0.0590   0.0727  -0.0306   0.0725   1.7547   0.8223   1.9025   0.8657 -0.1478323 1.193971 
1 1 1   47    5   18 o   1.9940   0.6261  -0.0116   0.0499  -0.0178   0.0693  -0.0049   0.0719   1.9332   0.8660   2.0548   0.9044 -0.1216419 1.252198 
1 1 1   47    5   19 o   2.2294   0.6473   0.0217   0.0480   0.0559   0.0680  -0.0123   0.0678   2.5104   0.9628   1.9483   0.8653 0.5621555 1.294518 
1 1 1   47    5   20 o   2.3911   0.6655   0.0434   0.0477   0.0184   0.0702   0.0647   0.0649   2.2024   0.9294   2.5798   0.9528 -0.3773959 1.331015 
1 1 1   47    5   21 o   2.7227   0.6580   0.0761   0.0445   0.0457   0.0620   0.1083   0.0639   2.3552   0.9158   3.0902   0.9452 -0.7349803 1.316090 
1 1 1   47    5   22 o   1.7084   0.5556  -0.0513   0.0449  -0.0952   0.0614  -0.0010   0.0658   1.4182   0.6883   1.9986   0.8724 -0.5803708 1.111287 
1 1 1   47    5   23 o   1.9748   0.6066   0.0003   0.0445  -0.0076   0.0610   0.0093   0.0651   1.8824   0.8303   2.0671   0.8846 -0.1846836 1.213196 
1 1 1   47    6    0 o   1.3007   0.6448  -0.0651   0.0844  -0.0651   0.0844  -0.0651   0.0844   1.3007   0.9118   1.3007   0.9118 0.000000 0.000000 
1 1 1   47    6    1 o   2.7738   0.7498   0.0709   0.0585   0.0922   0.0839   0.0508   0.0816   2.9675   1.0843   2.5802   1.0361 0.3872306 1.499691 
1 1 1   47    6    2 o   3.2736   0.7851   0.1167   0.0633   0.1686   0.0926   0.0713   0.0867   3.7562   1.1364   2.7911   1.0835 0.9650867 1.570152 
1 1 1   47    6    3 o   2.2153   0.6972  -0.0119   0.0624  -0.0079   0.0891  -0.0159   0.0876   2.2475   0.9959   2.1831   0.9759 0.6446505E-01 1.394348 
1 1 1   47    6    4 o   2.2511   0.7012  -0.0028   0.0613  -0.0013   0.0863  -0.0043   0.0871   2.2553   0.9918   2.2469   0.9917 0.8442640E-02 1.402493 
1 1 1   47    6    5 o   3.0026   0.7630   0.0885   0.0613   0.1441   0.0884   0.0370   0.0850   3.5026   1.1193   2.5026   1.0372 0.9999518 1.525956 
1 1 1   47    6    6 o   2.7923   0.7428   0.0705   0.0588   0.1131   0.0825   0.0263   0.0839   3.1714   1.0828   2.4131   1.0171 0.7582767 1.485606 
1 1 1   47    6    7 o   2.1852   0.6805  -0.0054   0.0581   0.0125   0.0819  -0.0235   0.0824   2.2944   0.9873   2.0759   0.9366 0.2184725 1.360907 
1 1 1   47    6    8 o   2.7863   0.7138   0.0657   0.0576   0.1355   0.0794  -0.0117   0.0837   3.4120   1.0564   2.1605   0.9604 1.251514 1.427676 
1 1 1   47    6    9 o   2.4442   0.7078   0.0262   0.0586   0.0788   0.0810  -0.0313   0.0847   2.8246   1.0600   2.0639   0.9383 0.7606237 1.415642 
1 1 1   47    6   10 o   2.9039   0.7502   0.0849   0.0575   0.0584   0.0797   0.1137   0.0831   2.6287   1.0347   3.1791   1.0865 -0.5504112 1.500352 
1 1 1   47    6   11 o   2.3297   0.6970   0.0216   0.0561   0.0228   0.0783   0.0203   0.0804   2.3275   0.9816   2.3318   0.9897 -0.4327059E-02 1.393977 
1 1 1   47    6   12 o   3.0966   0.7195   0.1001   0.0544   0.0490   0.0740   0.1602   0.0803   2.4992   0.9930   3.6940   1.0415 -1.194736 1.439011 
1 1 1   47    6   13 o   2.3786   0.6955   0.0299   0.0542   0.0105   0.0747   0.0514   0.0787   2.1960   0.9437   2.5611   1.0219 -0.3651912 1.390954 
1 1 1   47    6   14 o   4.2588   0.5864   0.2020   0.0481   0.2008   0.0664   0.2034   0.0698   4.2545   0.8093   4.2631   0.8488 -0.8666515E-02 1.172766 
1 1 1   47    6   15 o   2.5485   0.6990   0.0563   0.0505   0.0572   0.0776   0.0556   0.0665   2.6012   1.0219   2.4958   0.9539 0.1053510 1.397913 
1 1 1   47    6   16 o   2.5141   0.6616   0.0551   0.0461   0.0229   0.0643   0.0890   0.0661   2.1690   0.9008   2.8592   0.9693 -0.6902816 1.323280 
1 1 1   47    6   17 o   2.2930   0.6449   0.0381   0.0445   0.0479   0.0631   0.0283   0.0629   2.3871   0.9247   2.1988   0.8992 0.1882980 1.289830 
1 1 1   47    6   18 o   2.8562   0.6520   0.0897   0.0436   0.1142   0.0600   0.0621   0.0635   3.1709   0.9024   2.5416   0.9414 0.6293619 1.304051 
1 1 1   47    6   19 o   1.9490   0.6061  -0.0069   0.0461  -0.0271   0.0688   0.0097   0.0621   1.8689   0.8485   2.0290   0.8657 -0.1600765 1.212177 
1 1 1   47    6   20 o   3.4327   0.8972   0.1290   0.0822   0.1678   0.1209   0.0957   0.1120   3.7322   1.3078   3.1332   1.2286 0.5990062 1.794380 
1 1 1   47    7    0 o   2.1629   0.8446   0.0739   0.0741   0.0739   0.0741   0.0739   0.0741   2.1629   1.1945   2.1629   1.1945 0.000000 0.000000 
1 1 1   47    7    1 o   2.5321   0.6769   0.0407   0.0524  -0.0272   0.0736   0.1105   0.0746   1.9372   0.8790   3.1270   1.0296 -1.189767 1.353772 
1 1 1   47    7    2 o   1.9402   0.6263  -0.0413   0.0549  -0.0058   0.0793  -0.0740   0.0761   2.1434   0.9459   1.7371   0.8211 0.4063027 1.252584 
1 1 1   47    7    3 o   2.3906   0.6656   0.0237   0.0517  -0.0401   0.0713   0.0942   0.0750   1.8334   0.8431   2.9479   1.0301 -1.114542 1.331103 
1 1 1   47    7    4 o   2.1489   0.6631   0.0015   0.0537  -0.0077   0.0809   0.0087   0.0717   2.1513   0.9517   2.1466   0.9237 0.4666567E-02 1.326241 
1 1 1   47    7    5 o   2.7285   0.6731   0.0675   0.0492   0.0124   0.0682   0.1275   0.0711   2.1306   0.9082   3.3265   0.9935 -1.195847 1.346102 
1 1 1   47    7    6 o   2.3893   0.6645   0.0242   0.0523   0.0938   0.0734  -0.0475   0.0745   2.9382   1.0199   1.8403   0.8521 1.097948 1.329026 
1 1 1   47    7    7 o   3.6463   0.6935   0.1581   0.0526   0.1856   0.0689   0.1198   0.0814   4.0528   0.8755   3.2399   1.0758 0.8128536 1.387027 
1 1 1   47    7    8 o   2.8949   0.6874   0.0844   0.0503   0.0343   0.0695   0.1392   0.0727   2.3252   0.9475   3.4647   0.9962 -1.139418 1.374819 
1 1 1   47    7    9 o   2.5167   0.6779   0.0563   0.0479   0.0721   0.0664   0.0392   0.0690   2.6698   0.9661   2.3636   0.9514 0.3062201 1.355890 
1 1 1   47    7   10 o   2.2737   0.6459   0.0290   0.0471   0.0646   0.0650  -0.0105   0.0683   2.5788   0.9529   1.9685   0.8723 0.6102971 1.291809 
1 1 1   47    7   11 o   1.9169   0.6025  -0.0136   0.0464  -0.0271   0.0641   0.0012   0.0672   1.7994   0.8176   2.0344   0.8851 -0.2350342 1.204906 
1 1 1   47    7   12 o   2.5563   0.6654   0.0628   0.0447   0.0550   0.0602   0.0724   0.0666   2.4387   0.9140   2.6738   0.9673 -0.2350781 1.330822 
1 1 1   47    7   13 o   3.1860   0.6556   0.1152   0.0444   0.1029   0.0616   0.1285   0.0640   3.0202   0.9297   3.3519   0.9245 -0.3317335 1.311176 
1 1 1   47    7   14 o   3.3479   0.6172   0.1258   0.0425   0.0929   0.0584   0.1627   0.0619   2.8880   0.9086   3.8079   0.8356 -0.9199407 1.234415 
1 1 1   47    7   15 o   2.1035   0.6236   0.0171   0.0442   0.0084   0.0603   0.0271   0.0649   1.9942   0.8520   2.2127   0.9109 -0.2185823 1.247262 
1 1 1   47    8    0 o   2.6935   0.7917   0.1077   0.0598   0.1077   0.0598   0.1077   0.0598   2.6935   1.1196   2.6935   1.1196 0.000000 0.000000 
1 1 1   47    8    1 o   2.4934   0.6482   0.0596   0.0426   0.0682   0.0609   0.0514   0.0597   2.5927   0.9265   2.3941   0.9068 0.1986356 1.296395 
1 1 1   47    8    2 o   2.6854   0.6558   0.0737   0.0435   0.0999   0.0636   0.0507   0.0595   2.9847   0.9491   2.3862   0.9052 0.5984962 1.311603 
1 1 1   47    8    3 o   2.6088   0.6828   0.0597   0.0481   0.0986   0.0732   0.0301   0.0639   2.9915   1.0203   2.2262   0.9077 0.7653196 1.365664 
1 1 1   47    8    4 o   2.2662   0.6475   0.0257   0.0476  -0.0131   0.0671   0.0649   0.0674   1.9329   0.8595   2.5995   0.9687 -0.6666355 1.295078 
1 1 1   47    8    5 o   2.0341   0.6283  -0.0010   0.0483   0.0039   0.0676  -0.0062   0.0691   2.0589   0.8915   2.0092   0.8855 0.4974532E-01 1.256563 
1 1 1   47    8    6 o   3.2803   0.6586   0.1199   0.0460   0.0882   0.0618   0.1590   0.0687   2.8357   0.9371   3.7250   0.9257 -0.8892705 1.317229 
1 1 1   47    8    7 o   4.0211   0.5530   0.1787   0.0429   0.1796   0.0606   0.1778   0.0607   4.0325   0.7787   4.0097   0.7854 0.2284193E-01 1.106029 
1 1 1   47    8    8 o   1.8047   0.5839  -0.0355   0.0473  -0.0511   0.0645  -0.0173   0.0696   1.6677   0.7801   1.9416   0.8691 -0.2738678 1.167863 
1 1 1   47    8    9 o   3.0866   0.8181   0.0990   0.0681   0.1027   0.0903   0.0941   0.1037   3.0946   1.1258   3.0786   1.1874 0.1591849E-01 1.636234 
1 1 1   48    1    0 o   1.7347   0.8180  -0.0083   0.1046  -0.0083   0.1046  -0.0083   0.1046   1.7347   1.1569   1.7347   1.1569 0.000000 0.000000 
1 1 1   48    1    1 o   2.3585   0.7492  -0.0281   0.0752   0.0224   0.1074  -0.0765   0.1052   2.6124   1.1274   2.1046   0.9869 0.5077853 1.498307 
1 1 1   48    1    2 o   5.6331   0.6574   0.3546   0.0722   0.3211   0.1007   0.3902   0.1037   5.2944   0.9875   5.9718   0.8682 -0.6774220 1.314888 
1 1 1   48    1    3 o   2.4720   0.7704  -0.0085   0.0756   0.0432   0.1098  -0.0551   0.1043   2.7593   1.1632   2.1847   1.0104 0.5746720 1.540739 
1 1 1   48    1    4 o   2.5100   0.7694  -0.0026   0.0750   0.0673   0.1056  -0.0738   0.1066   2.8885   1.1708   2.1316   0.9984 0.7568960 1.538735 
1 1 1   48    1    5 o   9.9310   0.3967   1.0220   0.0781   1.0023   0.1037   1.0480   0.1189   9.8427   0.5266   10.019   0.5935 -0.1765862 0.7934741 
1 1 1   48    1    6 o   2.7343   0.8016   0.0315   0.0755  -0.0348   0.1041   0.1051   0.1097   2.2751   1.0358   3.1936   1.2237 -0.9184659 1.603238 
1 1 1   48    1    7 o   2.4482   0.7645  -0.0049   0.0746   0.0266   0.1036  -0.0388   0.1074   2.6036   1.1150   2.2928   1.0461 0.3107872 1.528947 
1 1 1   48    1    8 o   4.0755   0.8580   0.2003   0.0753   0.2398   0.1121   0.1679   0.1016   4.4151   1.2262   3.7359   1.2003 0.6791806 1.715918 
1 1 1   48    1    9 o   2.3543   0.7417  -0.0251   0.0729  -0.0818   0.1015   0.0354   0.1048   2.0401   0.9593   2.6686   1.1313 -0.6285100 1.483305 
1 1 1   48    1   10 o   8.0047   0.4261   0.6692   0.0681   0.6222   0.0950   0.7190   0.0977   7.7073   0.6163   8.3020   0.5885 -0.5947537 0.8521717 
1 1 1   48    1   11 o   2.5050   0.7689   0.0125   0.0716  -0.0032   0.0981   0.0305   0.1046   2.3742   1.0494   2.6358   1.1241 -0.2615874 1.537863 
1 1 1   48    1   12 o   3.0888   0.8051   0.0908   0.0699   0.1570   0.0988   0.0244   0.0990   3.6303   1.1849   2.5473   1.0904 1.082963 1.610236 
1 1 1   48    1   13 o   2.6900   0.7876   0.0316   0.0741  -0.0463   0.1089   0.0988   0.1012   2.2745   1.0441   3.1056   1.1794 -0.8310325 1.575189 
1 1 1   48    1   14 o   3.0623   0.7950   0.0821   0.0702  -0.0017   0.0988   0.1676   0.0998   2.3906   1.0555   3.7340   1.1891 -1.343375 1.589961 
1 1 1   48    1   15 o   3.8547   0.8215   0.1717   0.0731   0.0938   0.1001   0.2606   0.1069   3.0589   1.1698   4.6504   1.1537 -1.591481 1.643065 
1 1 1   48    1   16 o   7.3671   0.5051   0.5823   0.0736   0.6405   0.1011   0.5167   0.1074   7.8011   0.6482   6.9332   0.7749 0.8678741 1.010253 
1 1 1   48    1   17 f   3.8917   0.8456   0.1822   0.0723   0.1590   0.0991   0.2087   0.1057   3.6502   1.1870   4.1332   1.2048 -0.4829614 1.691279 
1 1 1   48    1   18 o   2.8294   0.8350   0.0495   0.0796   0.0812   0.1107   0.0154   0.1147   3.0216   1.2095   2.6372   1.1515 0.3844557 1.669969 
1 1 1   48    1   19 o   5.2346   0.6460   0.3090   0.0652   0.3607   0.0913   0.2552   0.0932   5.7850   0.7890   4.6842   1.0230 1.100827 1.291919 
1 1 1   48    1   20 o   2.5142   0.7317   0.0252   0.0635  -0.0423   0.0925   0.0856   0.0875   2.1043   0.9643   2.9241   1.1007 -0.8197653 1.463373 
1 1 1   48    1   21 o   2.1657   0.6679  -0.0043   0.0553   0.0286   0.0808  -0.0332   0.0758   2.3972   1.0036   1.9343   0.8815 0.4629002 1.335741 
1 1 1   48    1   22 o   2.3352   0.6835   0.0286   0.0527   0.0070   0.0769   0.0477   0.0723   2.1986   0.9514   2.4717   0.9817 -0.2730691 1.367077 
1 1 1   48    1   23 o   1.9465   0.6169  -0.0244   0.0505  -0.0561   0.0706   0.0089   0.0723   1.7373   0.8135   2.1556   0.9276 -0.4183503 1.233794 
1 1 1   48    1   24 f   1.9865   0.6256  -0.0131   0.0501  -0.0052   0.0683  -0.0224   0.0739   2.0036   0.8816   1.9694   0.8878 0.3419781E-01 1.251158 
1 1 1   48    1   25 o   2.5443   0.6533   0.0543   0.0462   0.0070   0.0642   0.1051   0.0665   2.0363   0.8748   3.0524   0.9706 -1.016071 1.306682 
1 1 1   48    1   26 o   2.1136   0.6230   0.0153   0.0446  -0.0100   0.0619   0.0426   0.0643   1.8791   0.8318   2.3482   0.9278 -0.4691119 1.246074 
1 1 1   48    1   27 o   2.6548   0.6279   0.0684   0.0424   0.0225   0.0591   0.1172   0.0609   2.1001   0.8672   3.2094   0.9083 -1.109381 1.255800 
1 1 1   48    1   28 o   1.9365   0.5857   0.0033   0.0413   0.0263   0.0567  -0.0227   0.0603   2.1056   0.8564   1.7674   0.7991 0.3382052 1.171358 
1 1 1   48    1   29 o   2.5110   0.6270   0.0625   0.0393   0.0488   0.0530   0.0793   0.0587   2.3071   0.8590   2.7150   0.9136 -0.4078550 1.253966 
1 1 1   48    2    0 o   4.7196   0.8779   0.2798   0.1010   0.2798   0.1010   0.2798   0.1010   4.7196   1.2415   4.7196   1.2415 0.000000 0.000000 
1 1 1   48    2    1 o   5.6951   0.6400   0.3624   0.0705   0.4161   0.0997   0.3089   0.0996   6.2053   0.8034   5.1849   0.9965 1.020348 1.280024 
1 1 1   48    2    2 o   5.0617   0.7226   0.2966   0.0706   0.2913   0.1002   0.3019   0.0995   5.0057   1.0360   5.1177   1.0075 -0.1120095 1.445128 
1 1 1   48    2    3 o   3.2674   0.8528   0.1166   0.0735   0.1179   0.1054   0.1153   0.1026   3.2835   1.2138   3.2513   1.1982 0.3218365E-01 1.705546 
1 1 1   48    2    4 o   6.4316   0.5347   0.4421   0.0686   0.4829   0.0994   0.4050   0.0948   6.7237   0.7395   6.1394   0.7724 0.5842447 1.069355 
1 1 1   48    2    5 o   5.9600   0.5714   0.3842   0.0680   0.4079   0.0967   0.3610   0.0957   6.1545   0.7853   5.7655   0.8304 0.3890200 1.142891 
1 1 1   48    2    6 o   4.1611   0.8075   0.2065   0.0697   0.1710   0.0951   0.2477   0.1025   3.7762   1.1531   4.5460   1.1306 -0.7698092 1.614908 
1 1 1   48    2    7 o   2.4040   0.7512  -0.0066   0.0721  -0.0388   0.1031   0.0241   0.1009   2.2452   1.0245   2.5628   1.0988 -0.3175535 1.502335 
1 1 1   48    2    8 o   3.9861   0.7729   0.1826   0.0715   0.0680   0.0996   0.3044   0.1026   2.8535   1.1450   5.1187   1.0386 -2.265207 1.545869 
1 1 1   48    2    9 o   3.8173   0.7904   0.1713   0.0694   0.2525   0.0978   0.0888   0.0986   4.6259   1.0762   3.0086   1.1580 1.617328 1.580890 
1 1 1   48    2   10 o   3.0047   0.8135   0.0892   0.0684   0.0836   0.0957   0.0950   0.0979   2.9502   1.1398   3.0592   1.1609 -0.1090660 1.626930 
1 1 1   48    2   11 o   5.2821   0.6640   0.3133   0.0682   0.3157   0.0923   0.3104   0.1014   5.3769   0.8582   5.1873   1.0134 0.1895466 1.327960 
1 1 1   48    2   12 o   3.7685   0.8103   0.1697   0.0670   0.1466   0.0946   0.1930   0.0948   3.5273   1.1597   4.0098   1.1320 -0.4825001 1.620630 
1 1 1   48    2   13 o   4.5981   0.7324   0.2479   0.0658   0.2697   0.0915   0.2245   0.0947   4.8481   0.9783   4.3481   1.0901 0.5000944 1.464740 
1 1 1   48    2   14 o   2.4561   0.7447   0.0056   0.0688   0.0654   0.0951  -0.0599   0.0996   2.8029   1.1215   2.1093   0.9801 0.6935353 1.489391 
1 1 1   48    2   15 f   2.5631   0.7270   0.0292   0.0621   0.1032   0.0882  -0.0439   0.0876   3.0907   1.1134   2.0355   0.9352 1.055183 1.454027 
1 1 1   48    2   16 o   4.0553   0.7230   0.1921   0.0587   0.1789   0.0816   0.2062   0.0845   3.9060   1.0297   4.2046   1.0152 -0.2986376 1.445958 
1 1 1   48    2   17 o   3.1169   0.7640   0.1079   0.0583   0.1148   0.0810   0.1004   0.0841   3.1861   1.0727   3.0477   1.0882 0.1383929 1.528041 
1 1 1   48    2   18 o   2.6657   0.7348   0.0624   0.0565   0.0670   0.0779   0.0572   0.0822   2.6929   1.0315   2.6385   1.0468 0.5436516E-01 1.469668 
1 1 1   48    2   19 o   2.9410   0.6889   0.0877   0.0525   0.1505   0.0730   0.0205   0.0755   3.6017   0.9850   2.2802   0.9632 1.321493 1.377729 
1 1 1   48    2   20 o   2.3406   0.6777   0.0254   0.0530   0.0668   0.0731  -0.0206   0.0771   2.6576   1.0045   2.0236   0.9099 0.6340308 1.355303 
1 1 1   48    2   21 o   2.5134   0.6628   0.0266   0.0532   0.1236   0.0765  -0.0643   0.0740   3.2772   1.0402   1.7496   0.8217 1.527624 1.325621 
1 1 1   48    2   22 o   1.9100   0.6115  -0.0281   0.0506  -0.0435   0.0709  -0.0121   0.0723   1.8084   0.8351   2.0115   0.8935 -0.2030801 1.222965 
1 1 1   48    2   23 o   2.6030   0.6617   0.0629   0.0468   0.0187   0.0674   0.1039   0.0649   2.1708   0.9130   3.0352   0.9580 -0.8643739 1.323418 
1 1 1   48    2   24 o   2.8112   0.6612   0.0789   0.0449   0.0433   0.0594   0.1265   0.0686   2.3056   0.8964   3.3169   0.9722 -1.011278 1.322447 
1 1 1   48    2   25 o   2.0029   0.6031   0.0098   0.0424   0.0067   0.0586   0.0131   0.0614   1.9574   0.8385   2.0484   0.8670 -0.9101951E-01 1.206177 
1 1 1   48    2   26 o   3.5090   0.5457   0.1320   0.0387   0.0818   0.0520   0.1947   0.0581   2.7265   0.8564   4.2915   0.6764 -1.564992 1.091346 
1 1 1   48    3    0 o   1.9532   0.8759   0.0335   0.1020   0.0335   0.1020   0.0335   0.1020   1.9532   1.2386   1.9532   1.2386 0.000000 0.000000 
1 1 1   48    3    1 o   6.2430   0.5595   0.4205   0.0698   0.4361   0.0980   0.4045   0.0994   6.3730   0.7686   6.1130   0.8133 0.2599940 1.119036 
1 1 1   48    3    2 o   3.1699   0.8239   0.1049   0.0714   0.0527   0.1056   0.1488   0.0970   2.7895   1.1562   3.5502   1.1741 -0.7607014 1.647810 
1 1 1   48    3    3 o   2.6338   0.7866   0.0350   0.0710   0.0446   0.1051   0.0269   0.0962   2.7307   1.1439   2.5370   1.0801 0.1937046 1.573248 
1 1 1   48    3    4 o   2.9128   0.8106   0.0772   0.0692   0.0775   0.0978   0.0770   0.0978   2.9149   1.1466   2.9106   1.1461 0.4236937E-02 1.621217 
1 1 1   48    3    5 o   3.0814   0.8146   0.0970   0.0685   0.0682   0.0971   0.1255   0.0968   2.8383   1.1341   3.3246   1.1696 -0.4862511 1.629148 
1 1 1   48    3    6 o   3.0299   0.8159   0.0909   0.0697   0.1160   0.0949   0.0615   0.1027   3.2327   1.1562   2.8272   1.1515 0.4055450 1.631793 
1 1 1   48    3    7 o   2.9578   0.8158   0.0793   0.0702   0.0534   0.0964   0.1086   0.1023   2.7220   1.1134   3.1936   1.1927 -0.4715602 1.631622 
1 1 1   48    3    8 f   3.0165   0.7903   0.0945   0.0636   0.1042   0.0886   0.0841   0.0915   3.1016   1.1161   2.9313   1.1191 0.1702497 1.580562 
1 1 1   48    3    9 o   6.5580   0.4454   0.4525   0.0583   0.4784   0.0812   0.4250   0.0836   6.7666   0.6001   6.3495   0.6584 0.4170494 0.8908696 
1 1 1   48    3   10 o   3.0426   0.7866   0.0979   0.0632   0.1185   0.0847   0.0721   0.0949   3.2317   1.0971   2.8536   1.1274 0.3781140 1.573152 
1 1 1   48    3   11 o   2.4590   0.7374   0.0183   0.0642  -0.0187   0.0888   0.0589   0.0930   2.1814   0.9788   2.7366   1.1032 -0.5551858 1.474813 
1 1 1   48    3   12 o   3.5590   0.7762   0.1492   0.0607   0.1466   0.0842   0.1520   0.0876   3.5317   1.0865   3.5863   1.1090 -0.5461979E-01 1.552498 
1 1 1   48    3   13 o   3.5293   0.7176   0.1446   0.0578   0.2101   0.0799   0.0727   0.0837   4.2754   0.9586   2.7833   1.0683 1.492170 1.435287 
1 1 1   48    3   14 o   2.7520   0.7424   0.0684   0.0582   0.0366   0.0833   0.0988   0.0813   2.4836   1.0280   3.0204   1.0713 -0.5367749 1.484703 
1 1 1   48    3   15 o   2.6211   0.7167   0.0527   0.0565   0.0999   0.0788   0.0026   0.0812   3.0218   1.0560   2.2204   0.9694 0.8013766 1.433431 
1 1 1   48    3   16 o   2.0798   0.6541  -0.0124   0.0548  -0.0176   0.0765  -0.0070   0.0784   2.0344   0.9109   2.1252   0.9390 -0.9086299E-01 1.308234 
1 1 1   48    3   17 o   2.2028   0.6657   0.0134   0.0519   0.0152   0.0703   0.0113   0.0769   2.1774   0.9249   2.2282   0.9576 -0.5082893E-01 1.331345 
1 1 1   48    3   18 o   2.7722   0.6987   0.0801   0.0490   0.0840   0.0679   0.0760   0.0706   2.8078   0.9806   2.7365   0.9955 0.7130241E-01 1.397381 
1 1 1   48    3   19 o   2.5955   0.6976   0.0618   0.0502   0.0729   0.0709   0.0506   0.0710   2.7050   0.9958   2.4861   0.9773 0.2188258 1.395286 
1 1 1   48    3   20 o   3.7957   0.6262   0.1651   0.0472   0.1276   0.0675   0.2010   0.0660   3.3317   0.9602   4.2597   0.8040 -0.9279552 1.252350 
1 1 1   48    3   21 o   1.9625   0.6145  -0.0102   0.0478  -0.0022   0.0686  -0.0177   0.0666   2.0293   0.8884   1.8956   0.8493 0.1337395 1.229036 
1 1 1   48    3   22 o   1.8946   0.5921  -0.0217   0.0458  -0.0605   0.0627   0.0226   0.0670   1.5918   0.7501   2.1974   0.9163 -0.6056182 1.184207 
1 1 1   48    3   23 o   2.0247   0.6203   0.0019   0.0466   0.0137   0.0657  -0.0100   0.0661   2.1091   0.8950   1.9403   0.8591 0.1687906 1.240647 
1 1 1   48    3   24 o   2.2142   0.6544   0.0135   0.0507  -0.0294   0.0726   0.0542   0.0708   1.9112   0.8688   2.5172   0.9787 -0.6059262 1.308712 
1 1 1   48    4    0 o   2.3149   0.9202   0.0854   0.0901   0.0854   0.0901   0.0854   0.0901   2.3149   1.3013   2.3149   1.3013 0.000000 0.000000 
1 1 1   48    4    1 o   2.2875   0.7150  -0.0056   0.0645   0.0058   0.0926  -0.0164   0.0898   2.3680   1.0343   2.2070   0.9875 0.1610317 1.430043 
1 1 1   48    4    2 o   4.9493   0.6234   0.2729   0.0601   0.2503   0.0863   0.2942   0.0837   4.6795   0.9548   5.2191   0.8017 -0.5395131 1.246783 
1 1 1   48    4    3 o   4.0321   0.7558   0.1914   0.0621   0.2149   0.0906   0.1706   0.0852   4.2666   1.0638   3.7976   1.0740 0.4690154 1.511650 
1 1 1   48    4    4 o   3.5268   0.7641   0.1461   0.0598   0.1186   0.0861   0.1717   0.0831   3.2358   1.1065   3.8179   1.0542 -0.5820284 1.528237 
1 1 1   48    4    5 o   2.9790   0.7763   0.0921   0.0611   0.0998   0.0859   0.0843   0.0870   3.0488   1.0987   2.9091   1.0970 0.1396604 1.552568 
1 1 1   48    4    6 o   2.6427   0.7609   0.0484   0.0637   0.0266   0.0894   0.0709   0.0908   2.4693   1.0456   2.8160   1.1057 -0.3467054 1.521807 
1 1 1   48    4    7 o   2.9270   0.7714   0.0870   0.0604   0.0860   0.0837   0.0882   0.0874   2.9071   1.0799   2.9469   1.1018 -0.3979802E-01 1.542771 
1 1 1   48    4    8 o   4.9153   0.5859   0.2654   0.0563   0.2718   0.0787   0.2585   0.0807   5.0252   0.7828   4.8054   0.8719 0.2197881 1.171723 
1 1 1   48    4    9 o   2.7135   0.7526   0.0611   0.0611   0.0914   0.0838   0.0267   0.0892   2.9588   1.0833   2.4682   1.0449 0.4906337 1.505119 
1 1 1   48    4   10 o   2.3335   0.6989   0.0128   0.0585   0.0553   0.0816  -0.0320   0.0838   2.6183   1.0417   2.0487   0.9319 0.5696049 1.397713 
1 1 1   48    4   11 o   2.6173   0.7300   0.0555   0.0571   0.0766   0.0786   0.0320   0.0830   2.7892   1.0446   2.4455   1.0200 0.3436868 1.459991 
1 1 1   48    4   12 o   2.0088   0.6478  -0.0349   0.0578  -0.0365   0.0789  -0.0332   0.0850   1.9598   0.8951   2.0579   0.9367 -0.9802222E-01 1.295613 
1 1 1   48    4   13 o   2.3453   0.6969   0.0252   0.0553   0.0284   0.0747   0.0213   0.0822   2.3325   0.9700   2.3582   1.0009 -0.2572036E-01 1.393761 
1 1 1   48    4   14 o   4.1189   0.6385   0.1935   0.0511   0.2048   0.0699   0.1806   0.0749   4.2794   0.8467   3.9584   0.9560 0.3210771 1.277031 
1 1 1   48    4   15 o   3.0468   0.7138   0.1035   0.0523   0.0689   0.0777   0.1322   0.0708   2.7097   1.0323   3.3839   0.9860 -0.6741333 1.427547 
1 1 1   48    4   16 o   2.0180   0.6255  -0.0091   0.0496  -0.0420   0.0713   0.0216   0.0690   1.8219   0.8398   2.2140   0.9273 -0.3921225 1.251059 
1 1 1   48    4   17 o   2.6127   0.6696   0.0662   0.0458   0.0441   0.0634   0.0901   0.0661   2.3531   0.9238   2.8724   0.9694 -0.5193439 1.339121 
1 1 1   48    4   18 o   2.1020   0.6215   0.0032   0.0480   0.0549   0.0643  -0.0617   0.0721   2.4706   0.9398   1.7335   0.8136 0.7370120 1.243052 
1 1 1   48    4   19 o   2.0833   0.6234   0.0136   0.0450   0.0043   0.0639   0.0227   0.0633   2.0117   0.8687   2.1550   0.8943 -0.1432676 1.246796 
1 1 1   48    4   20 o   1.9686   0.6009   0.0014   0.0436  -0.0150   0.0608   0.0188   0.0626   1.8261   0.8149   2.1111   0.8833 -0.2849131 1.201789 
1 1 1   48    5    0 o   1.3624   0.6625  -0.0371   0.0789  -0.0371   0.0789  -0.0371   0.0789   1.3624   0.9369   1.3624   0.9369 0.000000 0.000000 
1 1 1   48    5    1 o   3.2773   0.7282   0.1233   0.0533   0.1113   0.0748   0.1357   0.0760   3.1365   1.0313   3.4182   1.0283 -0.2817228 1.456383 
1 1 1   48    5    2 o   2.2611   0.6793   0.0113   0.0547  -0.0201   0.0758   0.0455   0.0790   2.0086   0.9026   2.5136   1.0154 -0.5050194 1.358579 
1 1 1   48    5    3 o   2.7934   0.7296   0.0784   0.0539   0.0754   0.0761   0.0814   0.0764   2.7629   1.0292   2.8239   1.0343 -0.6098676E-01 1.459121 
1 1 1   48    5    4 o   3.4796   0.6923   0.1395   0.0526   0.1897   0.0740   0.0883   0.0748   4.0733   0.9287   2.8859   1.0268 1.187413 1.384547 
1 1 1   48    5    5 o   2.7722   0.7188   0.0773   0.0529   0.0541   0.0791   0.0961   0.0713   2.5870   1.0267   2.9574   1.0063 -0.3704419 1.437677 
1 1 1   48    5    6 o   2.7617   0.7171   0.0760   0.0530   0.0982   0.0713   0.0485   0.0794   2.9816   1.0066   2.5418   1.0215 0.4398170 1.434144 
1 1 1   48    5    7 o   4.3458   0.5866   0.2072   0.0497   0.1648   0.0681   0.2557   0.0728   3.8016   0.9067   4.8901   0.7445 -1.088498 1.173155 
1 1 1   48    5    8 o   4.7464   0.5345   0.2420   0.0489   0.1930   0.0663   0.3006   0.0724   4.1616   0.8256   5.3312   0.6790 -1.169606 1.068934 
1 1 1   48    5    9 o   2.5721   0.7042   0.0580   0.0516   0.0616   0.0708   0.0540   0.0753   2.5896   0.9859   2.5545   1.0058 0.3508449E-01 1.408422 
1 1 1   48    5   10 o   4.4614   0.5161   0.2159   0.0446   0.2289   0.0610   0.2010   0.0655   4.6611   0.6545   4.2616   0.7980 0.3994765 1.032127 
1 1 1   48    5   11 o   2.2321   0.6557   0.0226   0.0482   0.0073   0.0646   0.0418   0.0724   2.0443   0.8781   2.4199   0.9740 -0.3756356 1.311445 
1 1 1   48    5   12 o   2.6673   0.6751   0.0668   0.0480   0.0263   0.0670   0.1092   0.0687   2.2300   0.9224   3.1046   0.9861 -0.8746483 1.350297 
1 1 1   48    5   13 o   2.6608   0.6548   0.0661   0.0465   0.1170   0.0656   0.0149   0.0658   3.2015   0.9536   2.1202   0.8975 1.081318 1.309588 
1 1 1   48    5   14 o   2.0172   0.6174   0.0029   0.0459   0.0105   0.0648  -0.0047   0.0650   2.0721   0.8843   1.9623   0.8620 0.1098646 1.234861 
1 1 1   48    5   15 o   1.8034   0.5802  -0.0289   0.0460  -0.0280   0.0646  -0.0299   0.0656   1.8019   0.8193   1.8049   0.8218 -0.2933502E-02 1.160434 
1 1 1   48    5   16 o   1.9337   0.5989  -0.0045   0.0442  -0.0118   0.0604   0.0041   0.0649   1.8433   0.8181   2.0242   0.8750 -0.1809402 1.197858 
1 1 1   48    5   17 o   2.2375   0.7109  -0.0271   0.0679  -0.0728   0.0983   0.0147   0.0940   2.0372   0.9550   2.4377   1.0533 -0.4005270 1.421806 
1 1 1   48    6    0 o   1.3238   0.6298  -0.0162   0.0650  -0.0162   0.0650  -0.0162   0.0650   1.3238   0.8907   1.3238   0.8907 0.000000 0.000000 
1 1 1   48    6    1 o   2.6708   0.6772   0.0727   0.0461   0.0816   0.0653   0.0638   0.0652   2.7697   0.9619   2.5720   0.9535 0.1976945 1.354374 
1 1 1   48    6    2 o   1.6732   0.5558  -0.0670   0.0482  -0.0266   0.0683  -0.1068   0.0679   1.8659   0.8468   1.4806   0.7202 0.3852252 1.111634 
1 1 1   48    6    3 o   4.1733   0.5688   0.1937   0.0462   0.1590   0.0667   0.2254   0.0639   3.7347   0.9021   4.6118   0.6930 -0.8771482 1.137537 
1 1 1   48    6    4 o   1.8446   0.6047  -0.0483   0.0529  -0.0494   0.0793  -0.0475   0.0711   1.8990   0.8794   1.7902   0.8303 0.1088759 1.209401 
1 1 1   48    6    5 o   2.2083   0.6576   0.0194   0.0495   0.0212   0.0701   0.0176   0.0700   2.2229   0.9328   2.1937   0.9271 0.2926707E-01 1.315166 
1 1 1   48    6    6 o   2.1973   0.6574   0.0138   0.0510   0.0404   0.0690  -0.0184   0.0759   2.3737   0.9528   2.0209   0.9060 0.3527641 1.314778 
1 1 1   48    6    7 o   2.0132   0.6209  -0.0009   0.0472   0.0075   0.0645  -0.0106   0.0694   2.0436   0.8774   1.9828   0.8788 0.6075239E-01 1.241812 
1 1 1   48    6    8 o   2.7778   0.6646   0.0801   0.0445   0.0558   0.0600   0.1097   0.0663   2.4466   0.9135   3.1089   0.9656 -0.6622846 1.329255 
1 1 1   48    6    9 o   2.6200   0.6406   0.0656   0.0443   0.1109   0.0617   0.0172   0.0637   3.1269   0.9231   2.1130   0.8883 1.013853 1.281146 
1 1 1   48    6   10 o   2.1714   0.6238   0.0287   0.0424   0.0217   0.0588   0.0362   0.0611   2.0892   0.8640   2.2536   0.9002 -0.1644199 1.247689 
1 1 1   48    6   11 o   2.1865   0.6197   0.0288   0.0424   0.0543   0.0594   0.0022   0.0606   2.4238   0.9077   1.9493   0.8440 0.4744829 1.239424 
1 1 1   49    1    0 o   1.8942   0.8610   0.0245   0.1018   0.0245   0.1018   0.0245   0.1018   1.8942   1.2176   1.8942   1.2176 0.000000 0.000000 
1 1 1   49    1    1 o   4.3004   0.8154   0.2231   0.0716   0.2156   0.0997   0.2310   0.1028   4.2283   1.1490   4.3725   1.1574 -0.1442032 1.630841 
1 1 1   49    1    2 o   4.1739   0.8312   0.2103   0.0723   0.1902   0.0992   0.2332   0.1057   3.9675   1.1705   4.3803   1.1804 -0.4127927 1.662329 
1 1 1   49    1    3 o   4.4853   0.7624   0.2379   0.0676   0.2378   0.0957   0.2379   0.0957   4.4848   1.0782   4.4857   1.0781 -0.9584427E-03 1.524750 
1 1 1   49    1    4 o   6.4345   0.5378   0.4411   0.0690   0.4873   0.1022   0.4025   0.0935   6.7436   0.7579   6.1253   0.7631 0.6182728 1.075530 
1 1 1   49    1    5 o   3.5447   0.8121   0.1440   0.0690   0.0854   0.0967   0.2045   0.0984   2.9715   1.1465   4.1179   1.1505 -1.146328 1.624220 
1 1 1   49    1    6 o   2.5503   0.7609   0.0200   0.0692  -0.0359   0.0981   0.0754   0.0977   2.2024   1.0035   2.8983   1.1442 -0.6959252 1.521889 
1 1 1   49    1    7 o   2.7247   0.7933   0.0499   0.0700   0.0307   0.0982   0.0698   0.0999   2.5800   1.0944   2.8695   1.1488 -0.2895708 1.586629 
1 1 1   49    1    8 o   2.7344   0.7934   0.0506   0.0707   0.0144   0.1050   0.0806   0.0956   2.5436   1.1064   2.9253   1.1375 -0.3817420 1.586784 
1 1 1   49    1    9 o   3.7957   0.7695   0.1700   0.0623   0.1348   0.0871   0.2070   0.0893   3.4040   1.1125   4.1874   1.0634 -0.7833903 1.539018 
1 1 1   49    1   10 o   4.1668   0.7123   0.2039   0.0597   0.2544   0.0840   0.1522   0.0850   4.7407   0.9184   3.5930   1.0890 1.147712 1.424610 
1 1 1   49    1   11 o   4.8431   0.6725   0.2666   0.0636   0.2895   0.0871   0.2404   0.0930   5.1564   0.8442   4.5298   1.0471 0.6265883 1.345031 
1 1 1   49    1   12 o   2.6244   0.7539   0.0478   0.0626   0.0236   0.0890   0.0716   0.0882   2.4447   1.0395   2.8041   1.0921 -0.3594198 1.507728 
1 1 1   49    1   13 o   2.2971   0.7032   0.0069   0.0601  -0.0139   0.0855   0.0272   0.0844   2.1697   0.9674   2.4245   1.0209 -0.2547860 1.406488 
1 1 1   49    1   14 o   2.1370   0.6722  -0.0331   0.0601   0.0360   0.0885  -0.0922   0.0819   2.5283   1.0538   1.7457   0.8349 0.7825438 1.344463 
1 1 1   49    1   15 o   2.7015   0.7315   0.0669   0.0555   0.0522   0.0784   0.0816   0.0785   2.5655   1.0212   2.8375   1.0477 -0.2720168 1.463066 
1 1 1   49    1   16 o   1.8207   0.6033  -0.0636   0.0556  -0.0723   0.0785  -0.0549   0.0786   1.7796   0.8388   1.8618   0.8672 -0.8213866E-01 1.206536 
1 1 1   49    1   17 o   2.0529   0.6479  -0.0144   0.0540  -0.0079   0.0726  -0.0225   0.0809   2.0438   0.9031   2.0621   0.9293 -0.1835871E-01 1.295818 
1 1 1   49    1   18 o   3.3161   0.6332   0.1191   0.0480   0.0438   0.0662   0.2025   0.0696   2.3777   0.9405   4.2546   0.8481 -1.876907 1.266439 
1 1 1   49    1   19 o   3.0281   0.6905   0.1002   0.0494   0.0628   0.0693   0.1387   0.0703   2.5912   0.9785   3.4650   0.9743 -0.8738275 1.380908 
1 1 1   49    1   20 o   2.3324   0.6687   0.0357   0.0487   0.0456   0.0675   0.0250   0.0704   2.4073   0.9510   2.2574   0.9403 0.1498959 1.337325 
1 1 1   49    1   21 o   2.4828   0.6757   0.0538   0.0474   0.0485   0.0665   0.0592   0.0675   2.4247   0.9473   2.5408   0.9637 -0.1160700 1.351393 
1 1 1   49    1   22 o   3.3969   0.6254   0.1263   0.0455   0.0688   0.0614   0.1962   0.0677   2.6019   0.9297   4.1919   0.8369 -1.590061 1.250855 
1 1 1   49    1   23 o   2.5092   0.6680   0.0583   0.0456   0.0553   0.0633   0.0615   0.0657   2.4675   0.9344   2.5510   0.9548 -0.8352947E-01 1.335991 
1 1 1   49    1   24 o   2.1123   0.6219   0.0176   0.0443   0.0395   0.0614  -0.0060   0.0639   2.2878   0.9058   1.9367   0.8524 0.3510695 1.243826 
1 1 1   49    2    0 o   1.4704   0.7111  -0.0339   0.0883  -0.0339   0.0883  -0.0339   0.0883   1.4704   1.0056   1.4704   1.0056 0.000000 0.000000 
1 1 1   49    2    1 o   2.9100   0.7737   0.0837   0.0618   0.0624   0.0891   0.1036   0.0859   2.7348   1.0883   3.0852   1.1001 -0.3503711 1.547435 
1 1 1   49    2    2 o   3.3608   0.7697   0.1305   0.0597   0.1077   0.0851   0.1526   0.0839   3.1216   1.0968   3.6000   1.0801 -0.4783773 1.539314 
1 1 1   49    2    3 f   2.0994   0.6702  -0.0380   0.0619  -0.0950   0.0886   0.0165   0.0867   1.8259   0.8720   2.3728   1.0180 -0.5468830 1.340408 
1 1 1   49    2    4 o   2.0895   0.6748  -0.0377   0.0628  -0.0218   0.0919  -0.0516   0.0859   2.2021   0.9917   1.9770   0.9154 0.2251331 1.349617 
1 1 1   49    2    5 o   3.5677   0.7684   0.1497   0.0598   0.1570   0.0847   0.1425   0.0843   3.6484   1.0833   3.4870   1.0900 0.1613922 1.536795 
1 1 1   49    2    6 f   3.3030   0.7729   0.1253   0.0594   0.1194   0.0837   0.1314   0.0845   3.2390   1.0905   3.3670   1.0956 -0.1279860 1.545811 
1 1 1   49    2    7 o   3.4051   0.7643   0.1326   0.0608   0.0850   0.0862   0.1797   0.0858   2.9116   1.0930   3.8986   1.0686 -0.9870222 1.528577 
1 1 1   49    2    8 o   2.8045   0.7404   0.0721   0.0584   0.1159   0.0820   0.0271   0.0831   3.1991   1.0794   2.4100   1.0138 0.7890673 1.480880 
1 1 1   49    2    9 o   2.8629   0.7582   0.0760   0.0608   0.0334   0.0856   0.1194   0.0863   2.4813   1.0356   3.2445   1.1077 -0.7631750 1.516404 
1 1 1   49    2   10 o   3.0282   0.7646   0.0985   0.0589   0.1148   0.0825   0.0814   0.0843   3.1889   1.0826   2.8675   1.0800 0.3214455 1.529212 
1 1 1   49    2   11 f   1.8736   0.6213  -0.0668   0.0590  -0.0597   0.0838  -0.0738   0.0831   1.9097   0.8917   1.8376   0.8653 0.7210815E-01 1.242537 
1 1 1   49    2   12 o   2.3235   0.6913   0.0156   0.0563   0.0569   0.0801  -0.0247   0.0792   2.6196   1.0355   2.0274   0.9163 0.5922225 1.382691 
1 1 1   49    2   13 o   3.1286   0.7335   0.1104   0.0535   0.1040   0.0756   0.1167   0.0758   3.0575   1.0366   3.1996   1.0379 -0.1421502 1.466918 
1 1 1   49    2   14 o   2.2072   0.6757   0.0070   0.0547   0.0045   0.0743   0.0099   0.0809   2.1488   0.9325   2.2656   0.9781 -0.1168256 1.351382 
1 1 1   49    2   15 o   3.7648   0.6775   0.1649   0.0514   0.1827   0.0700   0.1441   0.0756   4.0117   0.8952   3.5179   1.0173 0.4938695 1.355085 
1 1 1   49    2   16 o   1.8940   0.6056  -0.0331   0.0506   0.0044   0.0700  -0.0741   0.0732   2.0939   0.9069   1.6940   0.8029 0.3998630 1.211253 
1 1 1   49    2   17 o   2.6005   0.6791   0.0630   0.0485   0.0931   0.0663   0.0282   0.0712   2.9081   0.9709   2.2929   0.9498 0.6151867 1.358164 
1 1 1   49    2   18 o   2.4307   0.6628   0.0457   0.0482   0.0805   0.0647   0.0024   0.0721   2.7545   0.9576   2.1068   0.9166 0.6477306 1.325575 
1 1 1   49    2   19 o   2.1897   0.6467   0.0218   0.0472   0.0230   0.0645   0.0205   0.0692   2.1722   0.9023   2.2073   0.9267 -0.3509259E-01 1.293462 
1 1 1   49    2   20 o   2.8382   0.6756   0.0869   0.0462   0.0641   0.0661   0.1086   0.0645   2.5818   0.9599   3.0947   0.9510 -0.5128725 1.351208 
1 1 1   49    2   21 o   1.8564   0.5906  -0.0293   0.0475   0.0071   0.0667  -0.0669   0.0677   2.0701   0.8907   1.6428   0.7758 0.4272752 1.181129 
1 1 1   49    3    0 o   1.2551   0.6261  -0.0716   0.0821  -0.0716   0.0821  -0.0716   0.0821   1.2551   0.8854   1.2551   0.8854 0.000000 0.000000 
1 1 1   49    3    1 o   3.0515   0.7343   0.1033   0.0542   0.1218   0.0743   0.0823   0.0792   3.2552   1.0247   2.8478   1.0519 0.4073718 1.468551 
1 1 1   49    3    2 o   2.9581   0.6898   0.0843   0.0548   0.1630   0.0761  -0.0006   0.0790   3.7421   0.9979   2.1741   0.9526 1.567997 1.379566 
1 1 1   49    3    3 o   2.4204   0.6992   0.0366   0.0541   0.0549   0.0747   0.0163   0.0786   2.5569   1.0029   2.2840   0.9745 0.2728257 1.398377 
1 1 1   49    3    4 o   1.9951   0.6364  -0.0279   0.0543   0.0021   0.0780  -0.0562   0.0756   2.1783   0.9504   1.8119   0.8465 0.3663718 1.272710 
1 1 1   49    3    5 o   2.1784   0.6623   0.0093   0.0521   0.0011   0.0721   0.0182   0.0752   2.0980   0.9147   2.2588   0.9581 -0.1608331 1.324634 
1 1 1   49    3    6 o   2.0840   0.6494  -0.0078   0.0530   0.0122   0.0760  -0.0268   0.0738   2.2247   0.9540   1.9434   0.8812 0.2813041 1.298713 
1 1 1   49    3    7 o   2.8876   0.7111   0.0772   0.0530   0.0282   0.0700   0.1430   0.0811   2.2792   0.9429   3.4959   1.0647 -1.216685 1.422159 
1 1 1   49    3    8 o   2.3696   0.6802   0.0340   0.0516   0.0602   0.0714   0.0054   0.0745   2.5807   0.9879   2.1585   0.9354 0.4221370 1.360500 
1 1 1   49    3    9 o   2.4618   0.6925   0.0450   0.0519   0.0660   0.0707   0.0204   0.0765   2.6337   0.9899   2.2900   0.9686 0.3436284 1.384919 
1 1 1   49    3   10 o   2.3703   0.6612   0.0335   0.0486  -0.0078   0.0670   0.0794   0.0706   1.9687   0.8692   2.7719   0.9966 -0.8031594 1.322341 
1 1 1   49    3   11 o   1.8833   0.6024  -0.0256   0.0489  -0.0191   0.0685  -0.0324   0.0697   1.9137   0.8592   1.8530   0.8447 0.6070566E-01 1.204888 
1 1 1   49    3   12 o   2.9479   0.6901   0.0930   0.0480   0.0671   0.0646   0.1248   0.0716   2.6034   0.9514   3.2924   0.9998 -0.6889422 1.380107 
1 1 1   49    3   13 o   2.9151   0.6815   0.0924   0.0470   0.1173   0.0671   0.0684   0.0659   3.2036   0.9665   2.6266   0.9611 0.5769708 1.362998 
1 1 1   49    3   14 o   3.5005   0.6430   0.1399   0.0456   0.1272   0.0640   0.1530   0.0648   3.3337   0.9273   3.6674   0.8910 -0.3336849 1.286026 
1 1 1   49    3   15 o   4.3387   0.5325   0.2045   0.0451   0.1959   0.0655   0.2123   0.0621   4.2021   0.8083   4.4753   0.6935 -0.2731748 1.065025 
1 1 1   49    3   16 o   2.2063   0.6356   0.0246   0.0456   0.0542   0.0639  -0.0060   0.0650   2.4597   0.9363   1.9530   0.8598 0.5067216 1.271171 
1 1 1   49    3   17 o   1.9851   0.6042  -0.0019   0.0446  -0.0311   0.0619   0.0297   0.0644   1.7416   0.7946   2.2285   0.9105 -0.4869817 1.208434 
1 1 1   49    4    0 o   2.3877   0.8507   0.0920   0.0702   0.0920   0.0702   0.0920   0.0702   2.3877   1.2030   2.3877   1.2030 0.000000 0.000000 
1 1 1   49    4    1 o   2.7785   0.6971   0.0809   0.0487   0.0834   0.0687   0.0784   0.0691   2.8043   0.9854   2.7527   0.9862 0.5163884E-01 1.394163 
1 1 1   49    4    2 o   3.0345   0.6660   0.1009   0.0473   0.1465   0.0668   0.0552   0.0670   3.5739   0.9274   2.4952   0.9561 1.078694 1.332036 
1 1 1   49    4    3 o   4.3215   0.5425   0.2030   0.0459   0.2152   0.0653   0.1910   0.0645   4.4939   0.7264   4.1491   0.8060 0.3448215 1.085014 
1 1 1   49    4    4 o   2.6731   0.6944   0.0709   0.0489   0.0627   0.0709   0.0784   0.0676   2.6012   0.9874   2.7450   0.9765 -0.1438391 1.388763 
1 1 1   49    4    5 o   2.4724   0.6744   0.0468   0.0495   0.0843   0.0694   0.0082   0.0705   2.8177   0.9907   2.1271   0.9154 0.6906092 1.348859 
1 1 1   49    4    6 f   2.2399   0.6560   0.0186   0.0501   0.0564   0.0700  -0.0212   0.0718   2.5314   0.9757   1.9484   0.8771 0.5829755 1.311952 
1 1 1   49    4    7 o   2.8889   0.6803   0.0864   0.0517   0.1423   0.0688   0.0141   0.0783   3.5137   0.9547   2.2642   0.9694 1.249563 1.360578 
1 1 1   49    4    8 o   1.9546   0.6130  -0.0119   0.0477  -0.0248   0.0658   0.0024   0.0693   1.8382   0.8327   2.0711   0.8999 -0.2329129 1.226033 
1 1 1   49    4    9 o   3.8821   0.5852   0.1681   0.0438   0.1628   0.0589   0.1747   0.0657   3.8267   0.7955   3.9375   0.8584 -0.1107757 1.170366 
1 1 1   49    4   10 o   2.7799   0.6421   0.0839   0.0418   0.1032   0.0584   0.0638   0.0598   3.0251   0.8997   2.5348   0.9163 0.4903665 1.284157 
1 1 1   49    4   11 o   2.0930   0.6129   0.0204   0.0421   0.0104   0.0585   0.0312   0.0607   1.9858   0.8435   2.2002   0.8895 -0.2144482 1.225863 
1 1 1   49    4   12 o   2.5683   0.6331   0.0669   0.0405   0.0477   0.0568   0.0869   0.0579   2.3279   0.8838   2.8086   0.9066 -0.4807563 1.266119 
1 1 1   49    4   13 f   2.1160   0.6103   0.0212   0.0422   0.0491   0.0588  -0.0083   0.0605   2.3615   0.8987   1.8705   0.8258 0.4910700 1.220507 
1 1 1   49    5    0 o   1.3637   0.6338  -0.0006   0.0594  -0.0006   0.0594  -0.0006   0.0594   1.3637   0.8964   1.3637   0.8964 0.000000 0.000000 
1 1 1   49    5    1 o   2.7048   0.6055   0.0729   0.0411   0.1282   0.0581   0.0176   0.0581   3.3661   0.8595   2.0436   0.8531 1.322498 1.211039 
1 1 1   49    5    2 o   1.7842   0.5718  -0.0369   0.0457   0.0063   0.0642  -0.0813   0.0651   2.0316   0.8741   1.5369   0.7372 0.4947259 1.143509 
1 1 1   49    5    3 o   2.9151   0.6578   0.0945   0.0435   0.1060   0.0610   0.0826   0.0621   3.0618   0.9211   2.7683   0.9395 0.2934525 1.315677 
1 1 1   49    5    4 o   2.8865   0.6831   0.0902   0.0482   0.0549   0.0709   0.1207   0.0658   2.5251   0.9800   3.2478   0.9518 -0.7227557 1.366141 
1 1 1   50    1    0 o   3.3580   0.8782   0.1603   0.0771   0.1603   0.0771   0.1603   0.0771   3.3580   1.2419   3.3580   1.2419 0.000000 0.000000 
1 1 1   50    1    1 f   5.2846   0.4902   0.2959   0.0517   0.3152   0.0738   0.2774   0.0725   5.4603   0.6762   5.1088   0.7098 0.3515363 0.9803236 
1 1 1   50    1    2 o   2.8467   0.7196   0.0823   0.0532   0.1150   0.0752   0.0493   0.0754   3.1794   1.0339   2.5141   1.0010 0.6652727 1.439113 
1 1 1   50    1    3 f   2.3552   0.6858   0.0324   0.0522   0.0288   0.0736   0.0360   0.0740   2.3239   0.9643   2.3864   0.9756 -0.6252670E-01 1.371700 
1 1 1   50    1    4 o   2.2713   0.6661   0.0097   0.0535   0.0692   0.0754  -0.0507   0.0760   2.6975   1.0203   1.8452   0.8568 0.8523042 1.332299 
1 1 1   50    1    5 o   3.4865   0.7021   0.1409   0.0513   0.1417   0.0730   0.1402   0.0721   3.4948   0.9962   3.4781   0.9896 0.1669168E-01 1.404198 
1 1 1   50    1    6 o   2.2654   0.6722   0.0214   0.0517   0.0076   0.0722   0.0359   0.0740   2.1447   0.9249   2.3861   0.9759 -0.2414453 1.344494 
1 1 1   50    1    7 o   3.8622   0.6621   0.1711   0.0507   0.1588   0.0711   0.1838   0.0722   3.7111   0.9531   4.0133   0.9193 -0.3021975 1.324210 
1 1 1   50    1    8 o   1.8639   0.6105  -0.0496   0.0542  -0.0592   0.0745  -0.0389   0.0789   1.7813   0.8344   1.9465   0.8915 -0.1652125 1.221034 
1 1 1   50    1    9 o   2.4112   0.6688   0.0344   0.0509   0.0871   0.0714  -0.0201   0.0726   2.8573   1.0044   1.9652   0.8833 0.8921241 1.337542 
1 1 1   50    1   10 o   2.3673   0.6556   0.0295   0.0495   0.0876   0.0700  -0.0285   0.0699   2.8568   0.9956   1.8779   0.8534 0.9788802 1.311284 
1 1 1   50    1   11 o   3.4423   0.6729   0.1358   0.0478   0.1266   0.0653   0.1464   0.0702   3.3238   0.9399   3.5607   0.9632 -0.2368665 1.345776 
1 1 1   50    1   12 f   1.7601   0.5763  -0.0477   0.0487  -0.0632   0.0683  -0.0317   0.0694   1.6683   0.7852   1.8519   0.8438 -0.1836112 1.152618 
1 1 1   50    1   13 o   2.1134   0.6189   0.0108   0.0455   0.0536   0.0640  -0.0329   0.0646   2.4544   0.9363   1.7724   0.8096 0.6819971 1.237847 
1 1 1   50    1   14 o   2.4188   0.6491   0.0522   0.0433   0.0474   0.0606   0.0573   0.0620   2.3593   0.9083   2.4782   0.9276 -0.1188633 1.298258 
1 1 1   50    1   15 o   2.9679   0.6573   0.0985   0.0436   0.0863   0.0615   0.1108   0.0618   2.8105   0.9348   3.1252   0.9243 -0.3146892 1.314604 
1 1 1   50    1   16 o   2.5756   0.6501   0.0670   0.0424   0.0616   0.0583   0.0731   0.0617   2.4993   0.9050   2.6519   0.9334 -0.1525235 1.300105 
1 1 1   50    1   17 o   1.8651   0.5804  -0.0153   0.0430  -0.0467   0.0590   0.0204   0.0628   1.6011   0.7478   2.1291   0.8877 -0.5279150 1.160709 
1 1 1   50    1   18 o   4.3353   0.4829   0.2004   0.0404   0.1612   0.0553   0.2453   0.0591   3.8290   0.7484   4.8417   0.6105 -1.012740 0.9658565 
1 1 1   50    2    0 o   7.6892   0.2583   0.6001   0.0559   0.6001   0.0559   0.6001   0.0559   7.6892   0.3652   7.6892   0.3652 0.000000 0.000000 
1 1 1   50    2    1 o   2.2914   0.6636   0.0275   0.0497   0.0554   0.0692  -0.0023   0.0715   2.5155   0.9699   2.0672   0.9060 0.4483402 1.327234 
1 1 1   50    2    2 o   2.2764   0.6576   0.0240   0.0495   0.0619   0.0696  -0.0146   0.0704   2.5840   0.9794   1.9689   0.8777 0.6150398 1.315125 
1 1 1   50    2    3 o   2.4582   0.6522   0.0450   0.0471   0.0959   0.0664  -0.0066   0.0669   2.9415   0.9713   1.9749   0.8705 0.9666300 1.304310 
1 1 1   50    2    4 o   2.3038   0.6607   0.0345   0.0475   0.0263   0.0675   0.0425   0.0668   2.2356   0.9255   2.3720   0.9431 -0.1363893 1.321349 
1 1 1   50    2    5 o   2.0974   0.6455  -0.0014   0.0513  -0.0260   0.0730   0.0226   0.0722   1.9363   0.8773   2.2586   0.9473 -0.3222581 1.291099 
1 1 1   50    2    6 o   2.3308   0.6714   0.0333   0.0496   0.0162   0.0700   0.0505   0.0704   2.1819   0.9247   2.4798   0.9737 -0.2979445 1.342815 
1 1 1   50    2    7 o   2.6756   0.7045   0.0691   0.0511   0.0485   0.0753   0.0867   0.0697   2.5053   0.9993   2.8460   0.9932 -0.3407202 1.408970 
1 1 1   50    2    8 f   3.0090   0.6766   0.1011   0.0458   0.0905   0.0627   0.1131   0.0671   2.8667   0.9439   3.1514   0.9696 -0.2846136 1.353164 
1 1 1   50    2    9 o   2.4654   0.6573   0.0557   0.0442   0.0579   0.0627   0.0536   0.0624   2.4896   0.9326   2.4413   0.9265 0.4827571E-01 1.314590 
1 1 1   50    2   10 o   2.1445   0.6084   0.0159   0.0440   0.0667   0.0604  -0.0419   0.0644   2.5713   0.9218   1.7176   0.7942 0.8537048 1.216763 
1 1 1   50    2   11 o   2.3275   0.6196   0.0407   0.0417   0.0025   0.0584   0.0807   0.0596   1.9191   0.8295   2.7359   0.9207 -0.8168461 1.239260 
1 1 1   50    2   12 o   2.3897   0.6318   0.0505   0.0418   0.0730   0.0577   0.0255   0.0607   2.6320   0.9051   2.1473   0.8817 0.4847314 1.263558 
1 1 1   50    2   13 o   2.6491   0.6347   0.0745   0.0401   0.0685   0.0550   0.0812   0.0584   2.5617   0.8836   2.7365   0.9113 -0.1747971 1.269315 
1 1 1   50    2   14 f   3.0182   0.7507   0.0981   0.0566   0.0802   0.0787   0.1172   0.0814   2.8244   1.0475   3.2121   1.0756 -0.3876865 1.501425 
1 1 1   50    3    0 o   1.3030   0.6176  -0.0131   0.0615  -0.0131   0.0615  -0.0131   0.0615   1.3030   0.8735   1.3030   0.8735 0.000000 0.000000 
1 1 1   50    3    1 o   2.2229   0.6257   0.0341   0.0422   0.0492   0.0591   0.0185   0.0603   2.3655   0.9006   2.0802   0.8688 0.2852893 1.251356 
1 1 1   50    3    2 o   2.9997   0.6643   0.0995   0.0447   0.0791   0.0612   0.1229   0.0655   2.7229   0.9323   3.2765   0.9466 -0.5535696 1.328626 
1 1 1   50    3    3 o   4.2082   0.5433   0.1953   0.0442   0.1590   0.0635   0.2294   0.0615   3.7515   0.8639   4.6650   0.6589 -0.9134493 1.086539 
1 1 1   50    3    4 o   2.6404   0.6595   0.0660   0.0459   0.1084   0.0655   0.0250   0.0645   3.0922   0.9594   2.1885   0.9051 0.9037106 1.318943 
1 1 1   50    3    5 o   2.6624   0.6824   0.0714   0.0468   0.0733   0.0690   0.0697   0.0637   2.6981   0.9836   2.6267   0.9461 0.7144475E-01 1.364722 
1 1 1   50    3    6 o   1.9975   0.6261  -0.0100   0.0496  -0.0143   0.0740  -0.0066   0.0668   2.0209   0.9004   1.9742   0.8702 0.4672778E-01 1.252182 
1 1 1   50    3    7 o   2.0613   0.6372  -0.0036   0.0499  -0.0197   0.0676   0.0156   0.0740   1.8969   0.8524   2.2257   0.9473 -0.3288035 1.274408 
1 1 1   51    1    0 o   1.3098   0.6197  -0.0116   0.0612  -0.0116   0.0612  -0.0116   0.0612   1.3098   0.8763   1.3098   0.8763 0.000000 0.000000 
1 1 1   51    1    1 o   2.1582   0.6222   0.0221   0.0438  -0.0081   0.0618   0.0523   0.0620   1.8921   0.8352   2.4244   0.9224 -0.5323390 1.244346 
1 1 1   51    1    2 o   2.1275   0.6286   0.0187   0.0451   0.0318   0.0627   0.0047   0.0648   2.2281   0.9028   2.0269   0.8751 0.2011721 1.257265 
1 1 1   51    1    3 o   2.0143   0.6176   0.0001   0.0465  -0.0182   0.0656   0.0185   0.0659   1.8780   0.8422   2.1507   0.9036 -0.2726914 1.235220 
1 1 1   51    1    4 o   2.5731   0.6740   0.0640   0.0460   0.0652   0.0645   0.0626   0.0657   2.5826   0.9500   2.5635   0.9562 0.1907563E-01 1.347928 
1 1 1   51    1    5 o   2.3047   0.6450   0.0323   0.0463  -0.0065   0.0657   0.0709   0.0654   1.9584   0.8630   2.6510   0.9588 -0.6926703 1.289965 
1 1 1   51    1    6 o   2.2888   0.6316   0.0337   0.0444   0.0734   0.0623  -0.0073   0.0633   2.6591   0.9380   1.9185   0.8461 0.7405508 1.263209 
1 1 1   51    1    7 o   2.3149   0.6553   0.0316   0.0467   0.0665   0.0706   0.0044   0.0624   2.6382   0.9896   1.9916   0.8592 0.6465384 1.310506 
1 1 1   51    1    8 o   2.3148   0.6419   0.0416   0.0436   0.0524   0.0615   0.0307   0.0619   2.4209   0.9193   2.2087   0.8960 0.2122655 1.283744 
#END OF REFLECTIONS
